============================================================================= 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 -2.662 -9.671 7.241 -99.200 -91.000 TRP 20 1.040 -0.857 -3.178 -6.068 -99.200 -91.000 TRP6 20 1.020 0.455 -2.158 -4.399 -99.200 -91.000 PHE 28 1.000 -2.760 -2.046 -0.286 -99.200 -91.000 PHE 32 1.000 -0.178 8.476 -1.898 -99.200 -91.000 HIS 35 0.900 -1.588 8.534 6.405 -99.200 -91.000 PHE 39 1.000 3.149 5.793 -2.756 -99.200 -91.000 PHE 45 1.000 -0.807 0.233 5.399 -99.200 -91.000 TYR 57 0.840 -1.714 1.859 -4.180 -99.200 -91.000 TYR 58 0.840 0.650 6.905 -9.984 -99.200 -91.000 TYR 59 0.840 1.104 0.904 -13.143 -99.200 -91.000 TYR 67 0.840 -7.837 6.637 -8.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A8 ASN 413 H 0.00 0.11 0.12 -0.55 8.53 8.22 1xc5A8 ASN 413 HA 0.00 -0.06 0.18 -0.75 4.76 4.13 1xc5A8 ASN 413 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 1xc5A8 ASN 413 HB3 0.00 -0.06 -0.01 -0.04 2.79 2.68 1xc5A8 ASN 413 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 1xc5A8 ASN 413 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1xc5A8 GLY 414 H 0.01 0.15 -0.06 -0.55 8.43 7.98 1xc5A8 GLY 414 HA2 0.01 0.06 0.56 -0.51 4.01 4.12 1xc5A8 GLY 414 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 1xc5A8 LEU 415 H 0.01 0.04 0.06 -0.55 8.37 7.93 1xc5A8 LEU 415 HA 0.01 0.25 0.93 -0.75 4.35 4.78 1xc5A8 LEU 415 HB2 0.01 -0.09 0.08 -0.04 1.64 1.60 1xc5A8 LEU 415 HB3 0.01 0.08 -0.09 -0.04 1.64 1.60 1xc5A8 LEU 415 HG 0.01 0.02 -0.04 -0.04 1.64 1.58 1xc5A8 LEU 415 HD13 0.01 0.05 -0.02 -0.04 0.93 0.92 1xc5A8 LEU 415 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 1xc5A8 MET 416 H 0.01 -0.06 0.08 -0.55 8.47 7.96 1xc5A8 MET 416 HA 0.01 -0.03 0.42 -0.75 4.52 4.17 1xc5A8 MET 416 HB2 0.01 0.25 0.10 -0.04 2.15 2.47 1xc5A8 MET 416 HB3 0.01 0.00 0.01 -0.04 2.03 2.01 1xc5A8 MET 416 HG2 0.01 -0.19 -0.23 -0.04 2.63 2.17 1xc5A8 MET 416 HG3 0.01 0.07 -0.22 -0.04 2.56 2.38 1xc5A8 MET 416 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1xc5A8 ALA 417 H 0.02 0.21 0.18 -0.55 8.40 8.26 1xc5A8 ALA 417 HA 0.02 0.16 0.57 -0.75 4.34 4.34 1xc5A8 ALA 417 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 1xc5A8 ASP 418 H 0.03 0.16 0.01 -0.55 8.40 8.05 1xc5A8 ASP 418 HA 0.02 0.23 0.91 -0.75 4.63 5.03 1xc5A8 ASP 418 HB2 0.01 -0.03 -0.10 -0.04 2.71 2.55 1xc5A8 ASP 418 HB3 0.01 -0.03 0.17 -0.04 2.70 2.80 1xc5A8 PRO 419 HA 0.12 -0.03 0.40 -0.51 4.44 4.42 1xc5A8 PRO 419 HB2 0.07 0.00 0.06 -0.04 2.28 2.36 1xc5A8 PRO 419 HB3 0.10 0.13 0.09 -0.04 2.02 2.31 1xc5A8 PRO 419 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 1xc5A8 PRO 419 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 1xc5A8 PRO 419 HD2 0.03 0.13 0.13 -0.04 3.68 3.93 1xc5A8 PRO 419 HD3 0.04 0.08 -0.30 -0.04 3.65 3.43 1xc5A8 MET 420 H 0.16 0.09 0.15 -0.55 8.47 8.33 1xc5A8 MET 420 HA 0.04 0.21 0.92 -0.75 4.52 4.93 1xc5A8 MET 420 HB2 0.02 0.17 -0.02 -0.04 2.15 2.28 1xc5A8 MET 420 HB3 0.09 -0.12 0.23 -0.04 2.03 2.19 1xc5A8 MET 420 HG2 0.17 -0.09 -0.03 -0.04 2.63 2.64 1xc5A8 MET 420 HG3 -0.16 -0.02 -0.01 -0.04 2.56 2.33 1xc5A8 MET 420 HE3 -0.15 -0.00 0.00 -0.04 2.10 1.91 1xc5A8 LYS 421 H 0.24 0.16 0.15 -0.55 8.42 8.41 1xc5A8 LYS 421 HA 0.46 -0.08 0.40 -0.75 4.32 4.34 1xc5A8 LYS 421 HB2 0.22 0.05 0.16 -0.04 1.87 2.26 1xc5A8 LYS 421 HB3 0.59 0.04 0.14 -0.04 1.79 2.52 1xc5A8 LYS 421 HG2 0.82 -0.01 -0.03 -0.04 1.46 2.19 1xc5A8 LYS 421 HG3 0.44 -0.03 -0.20 -0.04 1.46 1.63 1xc5A8 LYS 421 HD2 0.20 -0.03 0.03 -0.04 1.69 1.85 1xc5A8 LYS 421 HD3 0.18 0.06 0.04 -0.04 1.68 1.92 1xc5A8 LYS 421 HE2 0.26 0.07 0.09 -0.04 2.99 3.37 1xc5A8 LYS 421 HE3 0.36 -0.06 -0.06 -0.04 2.99 3.19 1xc5A8 VAL 422 H 0.12 -0.05 0.31 -0.55 8.24 8.08 1xc5A8 VAL 422 HA 0.00 0.01 0.43 -0.75 4.13 3.81 1xc5A8 VAL 422 HB 0.16 0.48 -0.16 -0.04 2.12 2.56 1xc5A8 VAL 422 HG13 0.17 0.09 -0.09 -0.04 0.97 1.10 1xc5A8 VAL 422 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1xc5A8 TYR 423 H 0.60 0.47 0.24 -0.55 8.29 9.05 1xc5A8 TYR 423 HA 0.00 0.13 0.39 -0.75 4.56 4.32 1xc5A8 TYR 423 HB2 0.01 0.07 0.05 -0.04 3.06 3.15 1xc5A8 TYR 423 HB3 0.02 0.12 0.17 -0.04 2.98 3.25 1xc5A8 TYR 423 HD2 0.04 0.24 0.13 -0.04 7.15 7.51 1xc5A8 TYR 423 HE2 0.06 0.00 -0.25 -0.04 6.85 6.62 1xc5A8 LYS 424 H -1.24 -0.06 -0.25 -0.55 8.42 6.33 1xc5A8 LYS 424 HA -0.18 0.25 0.77 -0.75 4.32 4.41 1xc5A8 LYS 424 HB2 -0.77 -0.07 0.03 -0.04 1.87 1.02 1xc5A8 LYS 424 HB3 -0.21 0.03 -0.01 -0.04 1.79 1.56 1xc5A8 LYS 424 HG2 -0.07 0.08 0.01 -0.04 1.46 1.44 1xc5A8 LYS 424 HG3 -0.12 -0.02 -0.07 -0.04 1.46 1.21 1xc5A8 LYS 424 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 1xc5A8 LYS 424 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1xc5A8 LYS 424 HE2 0.10 0.04 -0.02 -0.04 2.99 3.07 1xc5A8 LYS 424 HE3 0.33 -0.01 -0.03 -0.04 2.99 3.24 1xc5A8 ASP 425 H -0.27 -0.10 -0.31 -0.55 8.40 7.17 1xc5A8 ASP 425 HA -0.13 0.04 0.32 -0.75 4.63 4.11 1xc5A8 ASP 425 HB2 -0.04 -0.14 -0.04 -0.04 2.71 2.44 1xc5A8 ASP 425 HB3 -0.18 0.10 -0.04 -0.04 2.70 2.55 1xc5A8 ARG 426 H -0.15 0.33 -0.62 -0.55 8.46 7.47 1xc5A8 ARG 426 HA -0.18 0.05 0.36 -0.75 4.34 3.82 1xc5A8 ARG 426 HB2 -0.08 0.12 0.05 -0.04 1.90 1.95 1xc5A8 ARG 426 HB3 -0.09 0.04 -0.04 -0.04 1.80 1.67 1xc5A8 ARG 426 HG2 -0.08 -0.00 0.02 -0.04 1.67 1.56 1xc5A8 ARG 426 HG3 -0.10 -0.02 0.08 -0.04 1.67 1.59 1xc5A8 ARG 426 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1xc5A8 ARG 426 HD3 -0.03 0.03 0.01 -0.04 3.22 3.19 1xc5A8 GLN 427 H -0.15 0.40 -0.45 -0.55 8.47 7.72 1xc5A8 GLN 427 HA -0.14 0.17 0.74 -0.75 4.36 4.38 1xc5A8 GLN 427 HB2 -0.08 0.00 0.20 -0.04 2.15 2.24 1xc5A8 GLN 427 HB3 -0.07 0.01 0.08 -0.04 2.02 1.99 1xc5A8 GLN 427 HG2 -0.10 0.34 0.13 -0.04 2.40 2.72 1xc5A8 GLN 427 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 1xc5A8 GLN 427 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.84 1xc5A8 GLN 427 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.56 1xc5A8 VAL 428 H -0.34 0.35 -0.63 -0.55 8.24 7.06 1xc5A8 VAL 428 HA -0.36 0.52 0.68 -0.75 4.13 4.21 1xc5A8 VAL 428 HB -0.68 0.31 0.11 -0.04 2.12 1.81 1xc5A8 VAL 428 HG13 -1.08 -0.06 -0.15 -0.04 0.97 -0.37 1xc5A8 VAL 428 HG23 -0.05 -0.05 -0.05 -0.04 0.95 0.77 1xc5A8 MET 429 H -0.53 0.23 -0.01 -0.55 8.47 7.62 1xc5A8 MET 429 HA -0.74 0.03 0.32 -0.75 4.52 3.37 1xc5A8 MET 429 HB2 -0.19 0.01 0.08 -0.04 2.15 2.01 1xc5A8 MET 429 HB3 -0.32 0.08 0.12 -0.04 2.03 1.87 1xc5A8 MET 429 HG2 -0.24 0.18 0.11 -0.04 2.63 2.64 1xc5A8 MET 429 HG3 -0.17 -0.02 -0.16 -0.04 2.56 2.17 1xc5A8 MET 429 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.95 1xc5A8 ASN 430 H -0.30 0.01 -0.95 -0.55 8.53 6.74 1xc5A8 ASN 430 HA -0.01 0.19 0.79 -0.75 4.76 4.98 1xc5A8 ASN 430 HB2 -0.09 -0.02 -0.08 -0.04 2.88 2.65 1xc5A8 ASN 430 HB3 -0.03 0.01 0.13 -0.04 2.79 2.86 1xc5A8 ASN 430 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1xc5A8 ASN 430 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.69 1xc5A8 MET 431 H -0.38 0.81 -0.28 -0.55 8.47 8.07 1xc5A8 MET 431 HA 0.12 -0.00 0.31 -0.75 4.52 4.19 1xc5A8 MET 431 HB2 -0.05 0.01 -0.35 -0.04 2.15 1.72 1xc5A8 MET 431 HB3 0.01 -0.10 0.14 -0.04 2.03 2.04 1xc5A8 MET 431 HG2 0.06 -0.06 0.17 -0.04 2.63 2.76 1xc5A8 MET 431 HG3 0.01 0.15 0.17 -0.04 2.56 2.85 1xc5A8 MET 431 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.10 1xc5A8 TRP 432 H 0.59 0.19 0.07 -0.55 7.97 8.27 1xc5A8 TRP 432 HA 0.20 0.04 0.77 -0.75 4.62 4.88 1xc5A8 TRP 432 HB2 0.23 0.03 0.18 -0.04 3.23 3.64 1xc5A8 TRP 432 HB3 0.59 -0.08 0.05 -0.04 3.23 3.76 1xc5A8 TRP 432 HD1 0.05 -0.04 0.05 -0.04 7.22 7.24 1xc5A8 TRP 432 HE1 -0.01 0.08 -0.11 -0.04 10.20 10.12 1xc5A8 TRP 432 HE3 -0.26 -0.08 -0.08 -0.04 7.59 7.13 1xc5A8 TRP 432 HZ2 -0.11 0.13 0.08 -0.04 7.44 7.50 1xc5A8 TRP 432 HZ3 -0.90 -0.04 -0.07 -0.04 7.13 6.09 1xc5A8 TRP 432 HH2 -0.39 -0.04 0.01 -0.04 7.19 6.73 1xc5A8 SER 433 H 0.22 0.28 0.24 -0.55 8.46 8.65 1xc5A8 SER 433 HA 0.12 0.19 0.40 -0.75 4.49 4.45 1xc5A8 SER 433 HB2 0.08 0.23 0.16 -0.04 3.95 4.38 1xc5A8 SER 433 HB3 0.10 -0.24 0.13 -0.04 3.93 3.88 1xc5A8 GLU 434 H 0.06 0.25 0.19 -0.55 8.60 8.55 1xc5A8 GLU 434 HA 0.03 0.14 0.34 -0.75 4.29 4.05 1xc5A8 GLU 434 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 1xc5A8 GLU 434 HB3 0.02 -0.00 0.03 -0.04 1.99 1.99 1xc5A8 GLU 434 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 1xc5A8 GLU 434 HG3 -0.01 0.05 0.05 -0.04 2.34 2.40 1xc5A8 GLN 435 H 0.04 -0.01 -0.47 -0.55 8.47 7.49 1xc5A8 GLN 435 HA -0.01 0.21 0.59 -0.75 4.36 4.40 1xc5A8 GLN 435 HB2 0.02 0.01 0.03 -0.04 2.15 2.16 1xc5A8 GLN 435 HB3 0.03 -0.00 -0.06 -0.04 2.02 1.94 1xc5A8 GLN 435 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 1xc5A8 GLN 435 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 1xc5A8 GLN 435 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1xc5A8 GLN 435 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xc5A8 GLU 436 H 0.08 0.03 -0.23 -0.55 8.60 7.93 1xc5A8 GLU 436 HA 0.02 0.11 0.52 -0.75 4.29 4.19 1xc5A8 GLU 436 HB2 0.23 -0.09 0.25 -0.04 2.09 2.44 1xc5A8 GLU 436 HB3 0.74 0.03 0.06 -0.04 1.99 2.78 1xc5A8 GLU 436 HG2 0.41 -0.01 -0.03 -0.04 2.34 2.68 1xc5A8 GLU 436 HG3 0.17 -0.01 -0.03 -0.04 2.34 2.43 1xc5A8 LYS 437 H 0.16 0.90 -0.06 -0.55 8.42 8.86 1xc5A8 LYS 437 HA -0.00 -0.05 0.33 -0.75 4.32 3.84 1xc5A8 LYS 437 HB2 0.04 0.12 -0.09 -0.04 1.87 1.90 1xc5A8 LYS 437 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 1xc5A8 LYS 437 HG2 0.54 -0.06 0.01 -0.04 1.46 1.91 1xc5A8 LYS 437 HG3 0.49 -0.08 -0.26 -0.04 1.46 1.57 1xc5A8 LYS 437 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1xc5A8 LYS 437 HD3 0.18 0.08 0.02 -0.04 1.68 1.92 1xc5A8 LYS 437 HE2 0.09 0.00 -0.10 -0.04 2.99 2.94 1xc5A8 LYS 437 HE3 0.12 -0.02 -0.74 -0.04 2.99 2.30 1xc5A8 GLU 438 H -0.15 0.08 -1.32 -0.55 8.60 6.66 1xc5A8 GLU 438 HA -0.08 0.06 0.30 -0.75 4.29 3.83 1xc5A8 GLU 438 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 1xc5A8 GLU 438 HB3 -0.07 0.11 -0.01 -0.04 1.99 1.98 1xc5A8 GLU 438 HG2 -0.05 -0.05 0.10 -0.04 2.34 2.30 1xc5A8 GLU 438 HG3 -0.05 0.04 0.05 -0.04 2.34 2.34 1xc5A8 THR 439 H -0.48 0.69 -0.27 -0.55 8.28 7.68 1xc5A8 THR 439 HA -0.04 0.20 0.81 -0.75 4.39 4.61 1xc5A8 THR 439 HB 0.01 0.03 0.15 -0.04 4.32 4.46 1xc5A8 THR 439 HG23 -0.07 -0.02 -0.02 -0.04 1.22 1.08 1xc5A8 PHE 440 H -0.98 0.31 0.06 -0.55 8.34 7.17 1xc5A8 PHE 440 HA 0.57 0.07 0.60 -0.75 4.62 5.10 1xc5A8 PHE 440 HB2 0.12 0.07 -0.07 -0.04 3.15 3.23 1xc5A8 PHE 440 HB3 0.15 0.01 0.03 -0.04 3.06 3.20 1xc5A8 PHE 440 HD2 0.63 0.02 -0.07 -0.04 7.28 7.82 1xc5A8 PHE 440 HE2 0.49 -0.05 -0.14 -0.04 7.38 7.64 1xc5A8 PHE 440 HZ 0.19 -0.09 -0.11 -0.04 7.32 7.26 1xc5A8 ARG 441 H 0.18 0.60 -0.01 -0.55 8.46 8.69 1xc5A8 ARG 441 HA 0.35 0.06 0.53 -0.75 4.34 4.53 1xc5A8 ARG 441 HB2 0.02 -0.10 0.12 -0.04 1.90 1.91 1xc5A8 ARG 441 HB3 -0.00 0.08 -0.05 -0.04 1.80 1.78 1xc5A8 ARG 441 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 1xc5A8 ARG 441 HG3 -0.21 -0.01 0.00 -0.04 1.67 1.41 1xc5A8 ARG 441 HD2 -0.19 -0.00 -0.05 -0.04 3.22 2.93 1xc5A8 ARG 441 HD3 -0.12 0.02 -0.13 -0.04 3.22 2.95 1xc5A8 GLU 442 H 0.11 0.09 -0.63 -0.55 8.60 7.62 1xc5A8 GLU 442 HA 0.05 0.16 0.60 -0.75 4.29 4.35 1xc5A8 GLU 442 HB2 -0.01 0.08 0.13 -0.04 2.09 2.26 1xc5A8 GLU 442 HB3 0.02 0.06 0.17 -0.04 1.99 2.19 1xc5A8 GLU 442 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1xc5A8 GLU 442 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 1xc5A8 LYS 443 H 0.24 0.29 -0.27 -0.55 8.42 8.13 1xc5A8 LYS 443 HA 0.08 0.16 0.53 -0.75 4.32 4.33 1xc5A8 LYS 443 HB2 0.55 0.04 0.24 -0.04 1.87 2.65 1xc5A8 LYS 443 HB3 0.54 -0.12 -0.02 -0.04 1.79 2.15 1xc5A8 LYS 443 HG2 0.02 0.20 0.13 -0.04 1.46 1.77 1xc5A8 LYS 443 HG3 -0.12 -0.07 0.02 -0.04 1.46 1.25 1xc5A8 LYS 443 HD2 0.24 -0.04 0.03 -0.04 1.69 1.88 1xc5A8 LYS 443 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1xc5A8 LYS 443 HE2 -0.14 0.01 -0.00 -0.04 2.99 2.81 1xc5A8 LYS 443 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1xc5A8 PHE 444 H 0.45 0.45 -0.16 -0.55 8.34 8.53 1xc5A8 PHE 444 HA 0.17 -0.03 0.45 -0.75 4.62 4.45 1xc5A8 PHE 444 HB2 0.19 -0.04 0.18 -0.04 3.15 3.44 1xc5A8 PHE 444 HB3 0.18 0.12 0.10 -0.04 3.06 3.43 1xc5A8 PHE 444 HD2 -0.31 0.03 -0.15 -0.04 7.28 6.81 1xc5A8 PHE 444 HE2 -1.13 0.04 0.02 -0.04 7.38 6.26 1xc5A8 PHE 444 HZ -0.33 0.07 0.04 -0.04 7.32 7.06 1xc5A8 MET 445 H 0.24 0.06 -0.84 -0.55 8.47 7.39 1xc5A8 MET 445 HA 0.17 0.05 0.38 -0.75 4.52 4.37 1xc5A8 MET 445 HB2 0.08 0.06 0.17 -0.04 2.15 2.42 1xc5A8 MET 445 HB3 0.04 -0.02 -0.04 -0.04 2.03 1.97 1xc5A8 MET 445 HG2 0.17 -0.10 -0.02 -0.04 2.63 2.64 1xc5A8 MET 445 HG3 0.05 0.05 0.05 -0.04 2.56 2.66 1xc5A8 MET 445 HE3 0.12 -0.01 -0.02 -0.04 2.10 2.15 1xc5A8 GLN 446 H 0.00 0.02 -0.64 -0.55 8.47 7.31 1xc5A8 GLN 446 HA -0.14 0.02 0.45 -0.75 4.36 3.94 1xc5A8 GLN 446 HB2 -0.15 0.19 0.23 -0.04 2.15 2.38 1xc5A8 GLN 446 HB3 -0.66 0.04 0.17 -0.04 2.02 1.53 1xc5A8 GLN 446 HG2 -0.48 -0.07 -0.04 -0.04 2.40 1.77 1xc5A8 GLN 446 HG3 -0.23 0.01 0.09 -0.04 2.39 2.22 1xc5A8 GLN 446 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.78 1xc5A8 GLN 446 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.53 1xc5A8 HIS 447 H -0.12 0.54 -0.21 -0.55 8.41 8.08 1xc5A8 HIS 447 HA -0.06 0.21 0.80 -0.75 4.63 4.83 1xc5A8 HIS 447 HB2 -0.13 -0.21 0.11 -0.04 3.26 2.99 1xc5A8 HIS 447 HB3 -0.08 -0.02 -0.04 -0.04 3.20 3.01 1xc5A8 HIS 447 HD2 -0.00 0.08 -0.08 -0.04 6.97 6.92 1xc5A8 HIS 447 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 1xc5A8 PRO 448 HA -0.07 0.03 0.32 -0.51 4.44 4.21 1xc5A8 PRO 448 HB2 -0.04 0.01 0.11 -0.04 2.28 2.33 1xc5A8 PRO 448 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1xc5A8 PRO 448 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 1xc5A8 PRO 448 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1xc5A8 PRO 448 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1xc5A8 PRO 448 HD3 -0.04 0.26 -0.03 -0.04 3.65 3.80 1xc5A8 LYS 449 H -0.37 0.20 0.27 -0.55 8.42 7.97 1xc5A8 LYS 449 HA -0.72 -0.11 0.43 -0.75 4.32 3.17 1xc5A8 LYS 449 HB2 -0.02 -0.02 -0.08 -0.04 1.87 1.71 1xc5A8 LYS 449 HB3 -0.06 0.09 0.15 -0.04 1.79 1.94 1xc5A8 LYS 449 HG2 0.19 -0.03 0.04 -0.04 1.46 1.63 1xc5A8 LYS 449 HG3 0.07 0.01 -0.00 -0.04 1.46 1.49 1xc5A8 LYS 449 HD2 0.02 0.03 -0.09 -0.04 1.69 1.60 1xc5A8 LYS 449 HD3 -0.01 -0.04 -0.29 -0.04 1.68 1.30 1xc5A8 LYS 449 HE2 0.10 0.02 -0.04 -0.04 2.99 3.03 1xc5A8 LYS 449 HE3 0.10 -0.00 -0.07 -0.04 2.99 2.97 1xc5A8 ASN 450 H -0.92 -0.02 0.10 -0.55 8.53 7.15 1xc5A8 ASN 450 HA -0.08 0.29 0.78 -0.75 4.76 5.00 1xc5A8 ASN 450 HB2 -0.07 -0.18 0.02 -0.04 2.88 2.61 1xc5A8 ASN 450 HB3 -0.11 0.30 -0.23 -0.04 2.79 2.71 1xc5A8 ASN 450 HD21 -0.15 -0.09 0.02 -0.04 7.03 6.77 1xc5A8 ASN 450 HD22 -0.06 0.08 -0.01 -0.04 7.74 7.71 1xc5A8 PHE 451 H -0.21 0.19 0.18 -0.55 8.34 7.95 1xc5A8 PHE 451 HA 0.18 -0.02 0.34 -0.75 4.62 4.37 1xc5A8 PHE 451 HB2 0.13 0.18 -0.42 -0.04 3.15 3.00 1xc5A8 PHE 451 HB3 0.07 -0.08 0.20 -0.04 3.06 3.22 1xc5A8 PHE 451 HD2 0.21 -0.05 0.00 -0.04 7.28 7.40 1xc5A8 PHE 451 HE2 -0.10 0.02 -0.04 -0.04 7.38 7.22 1xc5A8 PHE 451 HZ -0.14 0.03 -0.25 -0.04 7.32 6.92 1xc5A8 GLY 452 H 0.06 -0.02 -0.91 -0.55 8.43 7.01 1xc5A8 GLY 452 HA2 0.05 0.20 0.61 -0.51 4.01 4.36 1xc5A8 GLY 452 HA3 0.02 0.14 0.18 -0.51 4.01 3.84 1xc5A8 LEU 453 H -0.03 0.01 -0.05 -0.55 8.37 7.76 1xc5A8 LEU 453 HA -0.01 0.22 0.45 -0.75 4.35 4.26 1xc5A8 LEU 453 HB2 -0.30 0.10 0.03 -0.04 1.64 1.42 1xc5A8 LEU 453 HB3 -0.35 -0.08 0.06 -0.04 1.64 1.23 1xc5A8 LEU 453 HG 0.03 0.00 -0.07 -0.04 1.64 1.56 1xc5A8 LEU 453 HD13 -0.38 0.03 -0.05 -0.04 0.93 0.50 1xc5A8 LEU 453 HD23 0.30 -0.02 -0.26 -0.04 0.89 0.87 1xc5A8 ILE 454 H 0.15 0.02 -0.17 -0.55 8.25 7.71 1xc5A8 ILE 454 HA 0.36 0.13 0.37 -0.75 4.18 4.28 1xc5A8 ILE 454 HB 0.38 -0.11 0.06 -0.04 1.89 2.18 1xc5A8 ILE 454 HG12 0.58 0.16 0.15 -0.04 1.49 2.34 1xc5A8 ILE 454 HG13 0.68 0.04 -0.00 -0.04 1.21 1.89 1xc5A8 ILE 454 HG23 0.11 0.04 -0.11 -0.04 0.93 0.92 1xc5A8 ILE 454 HD13 0.38 -0.02 -0.28 -0.04 0.88 0.92 1xc5A8 ALA 455 H 0.09 0.08 -0.47 -0.55 8.40 7.56 1xc5A8 ALA 455 HA -0.17 0.14 0.06 -0.75 4.34 3.61 1xc5A8 ALA 455 HB3 -0.05 0.01 0.00 -0.04 1.41 1.34 1xc5A8 SER 456 H -0.02 -0.09 -1.64 -0.55 8.46 6.17 1xc5A8 SER 456 HA -0.01 0.12 0.70 -0.75 4.49 4.55 1xc5A8 SER 456 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1xc5A8 SER 456 HB3 0.05 0.01 0.25 -0.04 3.93 4.19 1xc5A8 PHE 457 H 0.02 0.44 0.11 -0.55 8.34 8.36 1xc5A8 PHE 457 HA 0.05 0.08 0.67 -0.75 4.62 4.67 1xc5A8 PHE 457 HB2 0.09 -0.11 0.11 -0.04 3.15 3.20 1xc5A8 PHE 457 HB3 0.08 0.05 0.10 -0.04 3.06 3.25 1xc5A8 PHE 457 HD2 0.14 0.03 -0.22 -0.04 7.28 7.19 1xc5A8 PHE 457 HE2 0.29 -0.09 -0.04 -0.04 7.38 7.50 1xc5A8 PHE 457 HZ 0.49 -0.15 -0.42 -0.04 7.32 7.20 1xc5A8 LEU 458 H -0.65 0.60 -0.09 -0.55 8.37 7.69 1xc5A8 LEU 458 HA -0.05 0.32 0.99 -0.75 4.35 4.86 1xc5A8 LEU 458 HB2 -0.33 -0.13 0.13 -0.04 1.64 1.27 1xc5A8 LEU 458 HB3 -0.21 0.06 -0.01 -0.04 1.64 1.44 1xc5A8 LEU 458 HG -1.86 0.11 0.01 -0.04 1.64 -0.15 1xc5A8 LEU 458 HD13 -0.34 -0.06 -0.37 -0.04 0.93 0.12 1xc5A8 LEU 458 HD23 -0.23 -0.04 -0.09 -0.04 0.89 0.49 1xc5A8 GLU 459 H -0.06 0.27 -0.59 -0.55 8.60 7.68 1xc5A8 GLU 459 HA -0.08 0.35 0.31 -0.75 4.29 4.12 1xc5A8 GLU 459 HB2 -0.03 -0.10 -0.02 -0.04 2.09 1.89 1xc5A8 GLU 459 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.85 1xc5A8 GLU 459 HG2 -0.02 0.05 0.07 -0.04 2.34 2.40 1xc5A8 GLU 459 HG3 0.00 0.12 -0.05 -0.04 2.34 2.37 1xc5A8 ARG 460 H -0.10 -0.04 -0.60 -0.55 8.46 7.18 1xc5A8 ARG 460 HA -0.11 0.01 0.27 -0.75 4.34 3.77 1xc5A8 ARG 460 HB2 -0.19 -0.04 -0.13 -0.04 1.90 1.50 1xc5A8 ARG 460 HB3 -0.19 -0.00 -0.07 -0.04 1.80 1.49 1xc5A8 ARG 460 HG2 -0.06 -0.06 -0.09 -0.04 1.67 1.42 1xc5A8 ARG 460 HG3 -0.10 -0.00 -0.10 -0.04 1.67 1.42 1xc5A8 ARG 460 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.10 1xc5A8 ARG 460 HD3 -0.10 0.03 0.04 -0.04 3.22 3.15 1xc5A8 LYS 461 H -0.20 0.92 -0.36 -0.55 8.42 8.22 1xc5A8 LYS 461 HA -0.17 0.11 0.88 -0.75 4.32 4.38 1xc5A8 LYS 461 HB2 -0.18 -0.06 -0.15 -0.04 1.87 1.45 1xc5A8 LYS 461 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 1xc5A8 LYS 461 HG2 -0.34 0.09 -0.06 -0.04 1.46 1.10 1xc5A8 LYS 461 HG3 -0.43 -0.10 -0.07 -0.04 1.46 0.82 1xc5A8 LYS 461 HD2 -0.81 -0.04 -0.12 -0.04 1.69 0.68 1xc5A8 LYS 461 HD3 -1.23 -0.02 -0.14 -0.04 1.68 0.24 1xc5A8 LYS 461 HE2 -0.68 -0.05 -0.10 -0.04 2.99 2.13 1xc5A8 LYS 461 HE3 -0.35 0.16 -0.69 -0.04 2.99 2.08 1xc5A8 THR 462 H -0.12 0.07 0.08 -0.55 8.28 7.76 1xc5A8 THR 462 HA -0.12 0.38 0.95 -0.75 4.39 4.84 1xc5A8 THR 462 HB -0.11 -0.24 0.00 -0.04 4.32 3.94 1xc5A8 THR 462 HG23 -0.07 0.04 0.08 -0.04 1.22 1.24 1xc5A8 VAL 463 H -0.12 0.26 0.19 -0.55 8.24 8.02 1xc5A8 VAL 463 HA -0.56 0.09 0.52 -0.75 4.13 3.43 1xc5A8 VAL 463 HB -0.04 -0.07 0.20 -0.04 2.12 2.16 1xc5A8 VAL 463 HG13 0.16 0.03 -0.07 -0.04 0.97 1.04 1xc5A8 VAL 463 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1xc5A8 ALA 464 H -0.12 0.18 0.06 -0.55 8.40 7.97 1xc5A8 ALA 464 HA -0.11 0.14 0.47 -0.75 4.34 4.09 1xc5A8 ALA 464 HB3 -0.04 0.04 0.08 -0.04 1.41 1.44 1xc5A8 GLU 465 H -0.19 -0.04 -0.91 -0.55 8.60 6.92 1xc5A8 GLU 465 HA -0.03 0.25 0.82 -0.75 4.29 4.58 1xc5A8 GLU 465 HB2 -0.06 0.03 -0.01 -0.04 2.09 2.01 1xc5A8 GLU 465 HB3 -0.09 -0.19 0.08 -0.04 1.99 1.75 1xc5A8 GLU 465 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 1xc5A8 GLU 465 HG3 -0.00 0.05 0.12 -0.04 2.34 2.47 1xc5A8 CYS 466 H -0.41 0.38 -0.07 -0.55 8.50 7.86 1xc5A8 CYS 466 HA 0.08 0.10 0.64 -0.75 4.58 4.65 1xc5A8 CYS 466 HB2 -0.38 0.16 0.08 -0.04 2.97 2.79 1xc5A8 CYS 466 HB3 -1.36 0.03 0.11 -0.04 2.97 1.72 1xc5A8 VAL 467 H -0.37 0.29 -0.16 -0.55 8.24 7.44 1xc5A8 VAL 467 HA 0.09 0.04 0.32 -0.75 4.13 3.83 1xc5A8 VAL 467 HB -0.08 0.09 -0.04 -0.04 2.12 2.05 1xc5A8 VAL 467 HG13 -0.51 0.01 -0.11 -0.04 0.97 0.31 1xc5A8 VAL 467 HG23 -0.06 0.04 0.06 -0.04 0.95 0.96 1xc5A8 LEU 468 H 0.03 0.19 -0.81 -0.55 8.37 7.24 1xc5A8 LEU 468 HA 0.37 0.05 0.33 -0.75 4.35 4.34 1xc5A8 LEU 468 HB2 0.20 0.18 0.08 -0.04 1.64 2.06 1xc5A8 LEU 468 HB3 0.28 0.03 -0.00 -0.04 1.64 1.91 1xc5A8 LEU 468 HG 0.36 -0.06 0.06 -0.04 1.64 1.96 1xc5A8 LEU 468 HD13 0.27 -0.01 0.03 -0.04 0.93 1.18 1xc5A8 LEU 468 HD23 0.24 0.02 0.06 -0.04 0.89 1.17 1xc5A8 TYR 469 H -0.39 0.56 -0.18 -0.55 8.29 7.73 1xc5A8 TYR 469 HA -0.97 0.04 0.50 -0.75 4.56 3.38 1xc5A8 TYR 469 HB2 -2.66 -0.06 0.12 -0.04 3.06 0.41 1xc5A8 TYR 469 HB3 -4.00 0.06 0.13 -0.04 2.98 -0.87 1xc5A8 TYR 469 HD2 -0.14 0.03 -0.12 -0.04 7.15 6.89 1xc5A8 TYR 469 HE2 0.17 -0.09 -0.15 -0.04 6.85 6.74 1xc5A8 TYR 470 H 0.11 0.62 -0.52 -0.55 8.29 7.95 1xc5A8 TYR 470 HA -0.48 0.10 0.67 -0.75 4.56 4.10 1xc5A8 TYR 470 HB2 -0.21 -0.02 0.10 -0.04 3.06 2.89 1xc5A8 TYR 470 HB3 0.07 -0.03 0.15 -0.04 2.98 3.12 1xc5A8 TYR 470 HD2 -0.02 0.10 -0.00 -0.04 7.15 7.18 1xc5A8 TYR 470 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 1xc5A8 TYR 471 H -0.15 0.38 -0.12 -0.55 8.29 7.85 1xc5A8 TYR 471 HA -0.46 0.20 0.91 -0.75 4.56 4.45 1xc5A8 TYR 471 HB2 -0.07 -0.00 0.11 -0.04 3.06 3.06 1xc5A8 TYR 471 HB3 0.15 0.02 0.02 -0.04 2.98 3.12 1xc5A8 TYR 471 HD2 0.09 -0.04 -0.18 -0.04 7.15 6.97 1xc5A8 TYR 471 HE2 0.06 -0.06 0.01 -0.04 6.85 6.82 1xc5A8 LEU 472 H -0.53 0.18 -0.09 -0.55 8.37 7.38 1xc5A8 LEU 472 HA -0.06 0.18 0.73 -0.75 4.35 4.44 1xc5A8 LEU 472 HB2 -0.27 0.01 0.07 -0.04 1.64 1.41 1xc5A8 LEU 472 HB3 -0.08 0.01 0.10 -0.04 1.64 1.63 1xc5A8 LEU 472 HG -1.45 0.00 0.04 -0.04 1.64 0.19 1xc5A8 LEU 472 HD13 -0.23 -0.03 -0.13 -0.04 0.93 0.49 1xc5A8 LEU 472 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 1xc5A8 THR 473 H -0.29 0.15 -0.29 -0.55 8.28 7.30 1xc5A8 THR 473 HA -0.04 0.13 0.55 -0.75 4.39 4.28 1xc5A8 THR 473 HB 0.19 -0.00 0.02 -0.04 4.32 4.49 1xc5A8 THR 473 HG23 -0.39 -0.02 0.07 -0.04 1.22 0.84 1xc5A8 LYS 474 H -0.24 0.15 -0.37 -0.55 8.42 7.41 1xc5A8 LYS 474 HA 0.01 0.05 0.72 -0.75 4.32 4.35 1xc5A8 LYS 474 HB2 -0.28 -0.18 0.10 -0.04 1.87 1.47 1xc5A8 LYS 474 HB3 -0.73 0.26 0.10 -0.04 1.79 1.38 1xc5A8 LYS 474 HG2 -0.28 -0.06 0.02 -0.04 1.46 1.09 1xc5A8 LYS 474 HG3 -0.18 0.03 -0.19 -0.04 1.46 1.08 1xc5A8 LYS 474 HD2 -0.36 -0.07 -0.04 -0.04 1.69 1.18 1xc5A8 LYS 474 HD3 -0.67 0.23 0.13 -0.04 1.68 1.33 1xc5A8 LYS 474 HE2 -0.54 -0.00 0.01 -0.04 2.99 2.42 1xc5A8 LYS 474 HE3 -0.19 0.02 0.11 -0.04 2.99 2.89 1xc5A8 LYS 475 H -0.07 0.12 -0.42 -0.55 8.42 7.50 1xc5A8 LYS 475 HA -0.01 0.07 0.34 -0.75 4.32 3.96 1xc5A8 LYS 475 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 1xc5A8 LYS 475 HB3 0.05 0.20 0.22 -0.04 1.79 2.22 1xc5A8 LYS 475 HG2 0.01 -0.07 0.17 -0.04 1.46 1.53 1xc5A8 LYS 475 HG3 -0.00 -0.07 -0.08 -0.04 1.46 1.26 1xc5A8 LYS 475 HD2 0.02 0.01 -0.37 -0.04 1.69 1.30 1xc5A8 LYS 475 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 1xc5A8 LYS 475 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1xc5A8 LYS 475 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1xc5A8 ASN 476 H 0.00 -0.06 -0.72 -0.55 8.53 7.21 1xc5A8 ASN 476 HA 0.01 0.23 0.86 -0.75 4.76 5.11 1xc5A8 ASN 476 HB2 0.01 -0.02 -0.13 -0.04 2.88 2.71 1xc5A8 ASN 476 HB3 0.01 0.02 -0.07 -0.04 2.79 2.71 1xc5A8 ASN 476 HD21 0.00 0.02 -0.14 -0.04 7.03 6.87 1xc5A8 ASN 476 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 1xc5A8 GLU 477 H 0.04 -0.04 -0.09 -0.55 8.60 7.97 1xc5A8 GLU 477 HA 0.02 0.16 0.75 -0.75 4.29 4.47 1xc5A8 GLU 477 HB2 0.26 0.09 0.13 -0.04 2.09 2.53 1xc5A8 GLU 477 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 1xc5A8 GLU 477 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1xc5A8 GLU 477 HG3 0.02 -0.10 0.00 -0.04 2.34 2.22 1xc5A8 ASN 478 H 0.05 0.10 0.12 -0.55 8.53 8.25 1xc5A8 ASN 478 HA -0.03 0.01 0.37 -0.75 4.76 4.35 1xc5A8 ASN 478 HB2 0.02 0.21 -0.26 -0.04 2.88 2.81 1xc5A8 ASN 478 HB3 0.00 -0.08 0.12 -0.04 2.79 2.79 1xc5A8 ASN 478 HD21 -0.03 -0.07 -0.04 -0.04 7.03 6.85 1xc5A8 ASN 478 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.61 1xc5A8 TYR 479 H -0.17 0.10 0.03 -0.55 8.29 7.69 1xc5A8 TYR 479 HA -0.05 0.08 0.62 -0.75 4.56 4.46 1xc5A8 TYR 479 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.94 1xc5A8 TYR 479 HB3 -0.06 0.17 -0.37 -0.04 2.98 2.68 1xc5A8 TYR 479 HD2 -0.08 -0.03 -0.23 -0.04 7.15 6.76 1xc5A8 TYR 479 HE2 -0.14 0.02 -0.27 -0.04 6.85 6.42 1xc5A8 LYS 480 H -0.02 0.16 -0.00 -0.55 8.42 8.01 1xc5A8 LYS 480 HA -0.20 0.23 0.61 -0.75 4.32 4.20 1xc5A8 LYS 480 HB2 -0.08 0.02 0.01 -0.04 1.87 1.78 1xc5A8 LYS 480 HB3 -0.12 0.03 0.05 -0.04 1.79 1.70 1xc5A8 LYS 480 HG2 -0.36 0.18 -0.30 -0.04 1.46 0.94 1xc5A8 LYS 480 HG3 -0.17 -0.08 -0.40 -0.04 1.46 0.77 1xc5A8 LYS 480 HD2 -0.11 0.00 -0.05 -0.04 1.69 1.50 1xc5A8 LYS 480 HD3 -0.23 0.02 -0.05 -0.04 1.68 1.38 1xc5A8 LYS 480 HE2 -0.11 0.01 -0.05 -0.04 2.99 2.80 1xc5A8 LYS 480 HE3 -0.15 -0.04 -0.11 -0.04 2.99 2.65