============================================================================= 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 -2.369 -9.460 7.847 -99.200 -91.000 TRP 20 1.040 -0.842 -3.105 -6.195 -99.200 -91.000 TRP6 20 1.020 0.450 -2.170 -4.462 -99.200 -91.000 PHE 28 1.000 -2.680 -2.150 -0.428 -99.200 -91.000 PHE 32 1.000 -0.240 8.329 -1.981 -99.200 -91.000 HIS 35 0.900 -1.684 8.520 6.399 -99.200 -91.000 PHE 39 1.000 3.190 5.738 -2.791 -99.200 -91.000 PHE 45 1.000 -0.753 0.214 5.539 -99.200 -91.000 TYR 57 0.840 -1.778 1.932 -4.391 -99.200 -91.000 TYR 58 0.840 0.594 6.615 -10.878 -99.200 -91.000 TYR 59 0.840 1.804 1.264 -13.356 -99.200 -91.000 TYR 67 0.840 -6.990 6.627 -9.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A18 ASN 413 H 0.01 0.20 0.05 -0.55 8.53 8.24 1xc5A18 ASN 413 HA 0.00 -0.09 0.09 -0.75 4.76 4.01 1xc5A18 ASN 413 HB2 0.01 -0.02 0.03 -0.04 2.88 2.86 1xc5A18 ASN 413 HB3 0.01 0.10 0.03 -0.04 2.79 2.89 1xc5A18 ASN 413 HD21 0.02 -0.02 0.08 -0.04 7.03 7.06 1xc5A18 ASN 413 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 1xc5A18 GLY 414 H 0.01 0.09 0.03 -0.55 8.43 8.01 1xc5A18 GLY 414 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1xc5A18 GLY 414 HA3 0.01 0.12 0.58 -0.51 4.01 4.21 1xc5A18 LEU 415 H 0.02 0.07 0.09 -0.55 8.37 7.99 1xc5A18 LEU 415 HA 0.01 0.10 0.40 -0.75 4.35 4.11 1xc5A18 LEU 415 HB2 0.02 -0.16 0.18 -0.04 1.64 1.63 1xc5A18 LEU 415 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1xc5A18 LEU 415 HG 0.01 -0.07 0.10 -0.04 1.64 1.65 1xc5A18 LEU 415 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1xc5A18 LEU 415 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1xc5A18 MET 416 H 0.02 -0.07 -0.00 -0.55 8.47 7.87 1xc5A18 MET 416 HA 0.01 0.28 0.83 -0.75 4.52 4.89 1xc5A18 MET 416 HB2 0.02 -0.18 0.14 -0.04 2.15 2.09 1xc5A18 MET 416 HB3 0.02 0.06 -0.05 -0.04 2.03 2.02 1xc5A18 MET 416 HG2 0.01 -0.09 -0.24 -0.04 2.63 2.26 1xc5A18 MET 416 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.51 1xc5A18 MET 416 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1xc5A18 ALA 417 H 0.03 -0.06 0.08 -0.55 8.40 7.90 1xc5A18 ALA 417 HA 0.05 -0.06 0.35 -0.75 4.34 3.93 1xc5A18 ALA 417 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1xc5A18 ASP 418 H 0.05 0.01 0.07 -0.55 8.40 7.99 1xc5A18 ASP 418 HA 0.04 0.33 0.90 -0.75 4.63 5.14 1xc5A18 ASP 418 HB2 0.03 -0.11 -0.03 -0.04 2.71 2.56 1xc5A18 ASP 418 HB3 0.02 0.08 -0.04 -0.04 2.70 2.72 1xc5A18 PRO 419 HA 0.10 0.14 0.47 -0.51 4.44 4.64 1xc5A18 PRO 419 HB2 0.05 -0.01 0.11 -0.04 2.28 2.39 1xc5A18 PRO 419 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 1xc5A18 PRO 419 HG2 0.02 0.00 0.17 -0.04 2.03 2.18 1xc5A18 PRO 419 HG3 0.02 0.05 0.11 -0.04 2.03 2.18 1xc5A18 PRO 419 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 1xc5A18 PRO 419 HD3 0.03 0.22 0.19 -0.04 3.65 4.06 1xc5A18 MET 420 H 0.16 0.30 0.23 -0.55 8.47 8.61 1xc5A18 MET 420 HA 0.05 0.20 0.90 -0.75 4.52 4.91 1xc5A18 MET 420 HB2 0.04 0.06 -0.14 -0.04 2.15 2.07 1xc5A18 MET 420 HB3 0.12 -0.10 0.20 -0.04 2.03 2.21 1xc5A18 MET 420 HG2 -0.08 -0.03 -0.04 -0.04 2.63 2.44 1xc5A18 MET 420 HG3 -0.01 0.04 -0.01 -0.04 2.56 2.54 1xc5A18 MET 420 HE3 0.07 0.01 -0.02 -0.04 2.10 2.12 1xc5A18 LYS 421 H 0.26 0.15 0.16 -0.55 8.42 8.44 1xc5A18 LYS 421 HA 0.48 -0.08 0.41 -0.75 4.32 4.37 1xc5A18 LYS 421 HB2 0.17 0.02 0.17 -0.04 1.87 2.19 1xc5A18 LYS 421 HB3 0.57 0.04 0.12 -0.04 1.79 2.48 1xc5A18 LYS 421 HG2 0.15 0.00 0.02 -0.04 1.46 1.59 1xc5A18 LYS 421 HG3 0.12 0.02 -0.01 -0.04 1.46 1.55 1xc5A18 LYS 421 HD2 0.50 -0.01 -0.12 -0.04 1.69 2.02 1xc5A18 LYS 421 HD3 0.55 0.05 -0.52 -0.04 1.68 1.72 1xc5A18 LYS 421 HE2 -0.14 -0.16 -0.02 -0.04 2.99 2.63 1xc5A18 LYS 421 HE3 0.00 0.08 -0.11 -0.04 2.99 2.91 1xc5A18 VAL 422 H 0.08 -0.02 0.33 -0.55 8.24 8.08 1xc5A18 VAL 422 HA 0.04 0.02 0.41 -0.75 4.13 3.85 1xc5A18 VAL 422 HB 0.13 0.48 -0.15 -0.04 2.12 2.54 1xc5A18 VAL 422 HG13 0.16 0.08 -0.15 -0.04 0.97 1.03 1xc5A18 VAL 422 HG23 -0.04 -0.06 -0.06 -0.04 0.95 0.75 1xc5A18 TYR 423 H 0.60 0.48 0.26 -0.55 8.29 9.08 1xc5A18 TYR 423 HA 0.00 0.12 0.41 -0.75 4.56 4.34 1xc5A18 TYR 423 HB2 0.02 0.05 0.07 -0.04 3.06 3.16 1xc5A18 TYR 423 HB3 0.02 0.12 0.17 -0.04 2.98 3.25 1xc5A18 TYR 423 HD2 0.04 0.23 0.12 -0.04 7.15 7.51 1xc5A18 TYR 423 HE2 0.06 -0.01 -0.24 -0.04 6.85 6.62 1xc5A18 LYS 424 H -0.79 -0.05 -0.49 -0.55 8.42 6.53 1xc5A18 LYS 424 HA -0.14 0.24 0.76 -0.75 4.32 4.42 1xc5A18 LYS 424 HB2 -0.67 -0.02 0.00 -0.04 1.87 1.15 1xc5A18 LYS 424 HB3 -0.26 -0.00 -0.02 -0.04 1.79 1.46 1xc5A18 LYS 424 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.41 1xc5A18 LYS 424 HG3 -0.07 0.06 0.08 -0.04 1.46 1.49 1xc5A18 LYS 424 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1xc5A18 LYS 424 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.53 1xc5A18 LYS 424 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1xc5A18 LYS 424 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1xc5A18 ASP 425 H -0.13 0.95 -0.19 -0.55 8.40 8.48 1xc5A18 ASP 425 HA -0.11 0.14 0.73 -0.75 4.63 4.64 1xc5A18 ASP 425 HB2 -0.07 -0.05 0.13 -0.04 2.71 2.67 1xc5A18 ASP 425 HB3 -0.23 0.04 -0.06 -0.04 2.70 2.41 1xc5A18 ARG 426 H -0.10 0.26 -0.07 -0.55 8.46 8.00 1xc5A18 ARG 426 HA -0.14 0.08 0.36 -0.75 4.34 3.88 1xc5A18 ARG 426 HB2 -0.05 0.07 0.13 -0.04 1.90 2.00 1xc5A18 ARG 426 HB3 -0.06 0.04 -0.03 -0.04 1.80 1.71 1xc5A18 ARG 426 HG2 -0.07 0.00 0.06 -0.04 1.67 1.62 1xc5A18 ARG 426 HG3 -0.06 0.01 0.07 -0.04 1.67 1.64 1xc5A18 ARG 426 HD2 -0.02 0.02 0.03 -0.04 3.22 3.22 1xc5A18 ARG 426 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 1xc5A18 GLN 427 H -0.12 0.10 -0.72 -0.55 8.47 7.19 1xc5A18 GLN 427 HA -0.12 0.20 0.72 -0.75 4.36 4.41 1xc5A18 GLN 427 HB2 -0.06 0.03 0.17 -0.04 2.15 2.25 1xc5A18 GLN 427 HB3 -0.06 0.03 -0.00 -0.04 2.02 1.95 1xc5A18 GLN 427 HG2 -0.07 0.08 -0.16 -0.04 2.40 2.21 1xc5A18 GLN 427 HG3 -0.04 0.01 -0.00 -0.04 2.39 2.32 1xc5A18 GLN 427 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1xc5A18 GLN 427 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.61 1xc5A18 VAL 428 H -0.31 0.42 -0.50 -0.55 8.24 7.31 1xc5A18 VAL 428 HA -0.35 0.51 0.68 -0.75 4.13 4.22 1xc5A18 VAL 428 HB -0.67 0.21 0.12 -0.04 2.12 1.74 1xc5A18 VAL 428 HG13 -1.15 -0.06 -0.13 -0.04 0.97 -0.41 1xc5A18 VAL 428 HG23 -0.00 -0.04 0.00 -0.04 0.95 0.86 1xc5A18 MET 429 H -0.49 0.24 0.02 -0.55 8.47 7.69 1xc5A18 MET 429 HA -0.67 0.03 0.30 -0.75 4.52 3.43 1xc5A18 MET 429 HB2 -0.17 0.03 0.05 -0.04 2.15 2.02 1xc5A18 MET 429 HB3 -0.29 0.04 0.09 -0.04 2.03 1.83 1xc5A18 MET 429 HG2 -0.23 -0.04 0.06 -0.04 2.63 2.38 1xc5A18 MET 429 HG3 -0.14 0.01 -0.13 -0.04 2.56 2.25 1xc5A18 MET 429 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.98 1xc5A18 ASN 430 H -0.28 -0.00 -0.93 -0.55 8.53 6.77 1xc5A18 ASN 430 HA -0.01 0.21 0.78 -0.75 4.76 4.97 1xc5A18 ASN 430 HB2 -0.08 -0.02 -0.09 -0.04 2.88 2.65 1xc5A18 ASN 430 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 1xc5A18 ASN 430 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1xc5A18 ASN 430 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1xc5A18 MET 431 H -0.35 0.75 -0.31 -0.55 8.47 8.02 1xc5A18 MET 431 HA 0.11 0.00 0.30 -0.75 4.52 4.18 1xc5A18 MET 431 HB2 -0.04 -0.03 -0.41 -0.04 2.15 1.63 1xc5A18 MET 431 HB3 0.01 -0.08 0.12 -0.04 2.03 2.04 1xc5A18 MET 431 HG2 0.05 -0.06 0.15 -0.04 2.63 2.74 1xc5A18 MET 431 HG3 0.01 0.15 0.17 -0.04 2.56 2.85 1xc5A18 MET 431 HE3 0.05 -0.02 -0.09 -0.04 2.10 1.99 1xc5A18 TRP 432 H 0.58 0.19 0.07 -0.55 7.97 8.26 1xc5A18 TRP 432 HA 0.21 0.05 0.75 -0.75 4.62 4.87 1xc5A18 TRP 432 HB2 0.19 0.02 0.20 -0.04 3.23 3.60 1xc5A18 TRP 432 HB3 0.57 -0.08 0.07 -0.04 3.23 3.75 1xc5A18 TRP 432 HD1 0.04 -0.04 0.04 -0.04 7.22 7.22 1xc5A18 TRP 432 HE1 -0.01 0.09 -0.17 -0.04 10.20 10.07 1xc5A18 TRP 432 HE3 -0.21 -0.08 -0.07 -0.04 7.59 7.19 1xc5A18 TRP 432 HZ2 -0.11 0.13 0.02 -0.04 7.44 7.44 1xc5A18 TRP 432 HZ3 -0.86 -0.05 -0.04 -0.04 7.13 6.14 1xc5A18 TRP 432 HH2 -0.37 -0.08 0.02 -0.04 7.19 6.72 1xc5A18 SER 433 H 0.21 0.30 0.29 -0.55 8.46 8.71 1xc5A18 SER 433 HA 0.11 0.19 0.43 -0.75 4.49 4.46 1xc5A18 SER 433 HB2 0.09 0.06 0.23 -0.04 3.95 4.29 1xc5A18 SER 433 HB3 0.06 -0.17 0.09 -0.04 3.93 3.87 1xc5A18 GLU 434 H 0.05 0.25 0.19 -0.55 8.60 8.55 1xc5A18 GLU 434 HA 0.02 0.12 0.34 -0.75 4.29 4.01 1xc5A18 GLU 434 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 1xc5A18 GLU 434 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1xc5A18 GLU 434 HG2 0.00 0.05 0.07 -0.04 2.34 2.41 1xc5A18 GLU 434 HG3 0.02 -0.01 0.10 -0.04 2.34 2.42 1xc5A18 GLN 435 H 0.03 -0.01 -0.49 -0.55 8.47 7.45 1xc5A18 GLN 435 HA -0.03 0.21 0.59 -0.75 4.36 4.38 1xc5A18 GLN 435 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 1xc5A18 GLN 435 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1xc5A18 GLN 435 HG2 0.00 0.02 -0.02 -0.04 2.40 2.35 1xc5A18 GLN 435 HG3 -0.02 0.01 0.07 -0.04 2.39 2.41 1xc5A18 GLN 435 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 1xc5A18 GLN 435 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1xc5A18 GLU 436 H 0.06 0.04 -0.19 -0.55 8.60 7.97 1xc5A18 GLU 436 HA -0.01 0.13 0.56 -0.75 4.29 4.21 1xc5A18 GLU 436 HB2 0.21 -0.10 0.29 -0.04 2.09 2.44 1xc5A18 GLU 436 HB3 0.70 -0.00 0.10 -0.04 1.99 2.74 1xc5A18 GLU 436 HG2 0.14 0.13 0.09 -0.04 2.34 2.66 1xc5A18 GLU 436 HG3 0.41 -0.05 0.01 -0.04 2.34 2.67 1xc5A18 LYS 437 H 0.16 0.91 -0.03 -0.55 8.42 8.91 1xc5A18 LYS 437 HA 0.01 -0.06 0.33 -0.75 4.32 3.86 1xc5A18 LYS 437 HB2 0.17 0.19 -0.14 -0.04 1.87 2.05 1xc5A18 LYS 437 HB3 -0.05 0.07 -0.13 -0.04 1.79 1.64 1xc5A18 LYS 437 HG2 -0.22 -0.08 0.04 -0.04 1.46 1.16 1xc5A18 LYS 437 HG3 0.55 -0.05 0.03 -0.04 1.46 1.94 1xc5A18 LYS 437 HD2 -0.11 0.05 -0.02 -0.04 1.69 1.57 1xc5A18 LYS 437 HD3 -0.56 0.01 0.04 -0.04 1.68 1.14 1xc5A18 LYS 437 HE2 -0.42 0.11 0.16 -0.04 2.99 2.81 1xc5A18 LYS 437 HE3 -0.29 -0.11 0.10 -0.04 2.99 2.65 1xc5A18 GLU 438 H -0.17 0.08 -1.32 -0.55 8.60 6.65 1xc5A18 GLU 438 HA -0.10 0.05 0.30 -0.75 4.29 3.79 1xc5A18 GLU 438 HB2 -0.07 0.11 0.16 -0.04 2.09 2.25 1xc5A18 GLU 438 HB3 -0.09 0.09 -0.02 -0.04 1.99 1.93 1xc5A18 GLU 438 HG2 -0.06 -0.06 0.10 -0.04 2.34 2.28 1xc5A18 GLU 438 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 1xc5A18 THR 439 H -0.51 0.71 -0.32 -0.55 8.28 7.62 1xc5A18 THR 439 HA -0.08 0.18 0.79 -0.75 4.39 4.53 1xc5A18 THR 439 HB -0.13 0.05 0.14 -0.04 4.32 4.33 1xc5A18 THR 439 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 1xc5A18 PHE 440 H -1.07 0.32 0.06 -0.55 8.34 7.10 1xc5A18 PHE 440 HA 0.54 0.06 0.56 -0.75 4.62 5.03 1xc5A18 PHE 440 HB2 0.23 0.06 -0.06 -0.04 3.15 3.34 1xc5A18 PHE 440 HB3 0.22 -0.01 0.04 -0.04 3.06 3.27 1xc5A18 PHE 440 HD2 0.66 0.02 -0.06 -0.04 7.28 7.86 1xc5A18 PHE 440 HE2 0.46 -0.04 -0.15 -0.04 7.38 7.61 1xc5A18 PHE 440 HZ 0.16 -0.05 -0.11 -0.04 7.32 7.28 1xc5A18 ARG 441 H 0.13 0.63 -0.05 -0.55 8.46 8.62 1xc5A18 ARG 441 HA 0.31 0.06 0.59 -0.75 4.34 4.55 1xc5A18 ARG 441 HB2 -0.07 -0.10 0.11 -0.04 1.90 1.80 1xc5A18 ARG 441 HB3 -0.07 0.08 -0.06 -0.04 1.80 1.71 1xc5A18 ARG 441 HG2 -0.19 0.03 -0.03 -0.04 1.67 1.43 1xc5A18 ARG 441 HG3 -0.25 -0.05 0.06 -0.04 1.67 1.38 1xc5A18 ARG 441 HD2 -0.63 -0.01 0.00 -0.04 3.22 2.54 1xc5A18 ARG 441 HD3 -0.30 -0.01 -0.05 -0.04 3.22 2.82 1xc5A18 GLU 442 H 0.07 0.11 -0.59 -0.55 8.60 7.65 1xc5A18 GLU 442 HA 0.01 0.16 0.61 -0.75 4.29 4.31 1xc5A18 GLU 442 HB2 -0.03 0.09 0.15 -0.04 2.09 2.27 1xc5A18 GLU 442 HB3 -0.01 0.06 0.20 -0.04 1.99 2.19 1xc5A18 GLU 442 HG2 -0.04 0.00 0.02 -0.04 2.34 2.29 1xc5A18 GLU 442 HG3 -0.03 -0.07 -0.11 -0.04 2.34 2.09 1xc5A18 LYS 443 H 0.19 0.33 -0.21 -0.55 8.42 8.18 1xc5A18 LYS 443 HA 0.03 0.17 0.56 -0.75 4.32 4.32 1xc5A18 LYS 443 HB2 0.44 0.19 0.22 -0.04 1.87 2.68 1xc5A18 LYS 443 HB3 0.52 -0.13 -0.04 -0.04 1.79 2.09 1xc5A18 LYS 443 HG2 0.18 -0.05 -0.02 -0.04 1.46 1.53 1xc5A18 LYS 443 HG3 0.06 0.03 0.02 -0.04 1.46 1.53 1xc5A18 LYS 443 HD2 -0.24 0.08 0.04 -0.04 1.69 1.53 1xc5A18 LYS 443 HD3 -0.60 -0.05 0.01 -0.04 1.68 1.00 1xc5A18 LYS 443 HE2 -0.02 -0.11 0.04 -0.04 2.99 2.86 1xc5A18 LYS 443 HE3 -0.15 -0.09 0.15 -0.04 2.99 2.86 1xc5A18 PHE 444 H 0.40 0.38 -0.20 -0.55 8.34 8.37 1xc5A18 PHE 444 HA 0.13 -0.03 0.45 -0.75 4.62 4.41 1xc5A18 PHE 444 HB2 0.15 -0.02 0.19 -0.04 3.15 3.43 1xc5A18 PHE 444 HB3 0.13 0.12 0.12 -0.04 3.06 3.40 1xc5A18 PHE 444 HD2 -0.32 0.03 -0.15 -0.04 7.28 6.80 1xc5A18 PHE 444 HE2 -1.22 0.05 0.02 -0.04 7.38 6.18 1xc5A18 PHE 444 HZ -0.39 0.07 0.04 -0.04 7.32 6.99 1xc5A18 MET 445 H 0.19 0.07 -0.82 -0.55 8.47 7.36 1xc5A18 MET 445 HA 0.12 0.05 0.40 -0.75 4.52 4.33 1xc5A18 MET 445 HB2 0.04 0.09 0.17 -0.04 2.15 2.40 1xc5A18 MET 445 HB3 -0.00 -0.01 -0.03 -0.04 2.03 1.94 1xc5A18 MET 445 HG2 0.03 -0.06 0.02 -0.04 2.63 2.58 1xc5A18 MET 445 HG3 0.02 0.11 0.07 -0.04 2.56 2.71 1xc5A18 MET 445 HE3 -0.18 -0.01 -0.01 -0.04 2.10 1.85 1xc5A18 GLN 446 H -0.04 -0.00 -0.62 -0.55 8.47 7.26 1xc5A18 GLN 446 HA -0.16 0.03 0.44 -0.75 4.36 3.92 1xc5A18 GLN 446 HB2 -0.18 0.20 0.25 -0.04 2.15 2.38 1xc5A18 GLN 446 HB3 -0.72 0.03 0.18 -0.04 2.02 1.47 1xc5A18 GLN 446 HG2 -0.51 -0.08 -0.04 -0.04 2.40 1.73 1xc5A18 GLN 446 HG3 -0.25 0.01 0.10 -0.04 2.39 2.21 1xc5A18 GLN 446 HE21 -0.10 -0.03 -0.03 -0.04 6.97 6.76 1xc5A18 GLN 446 HE22 -0.06 -0.03 -0.03 -0.04 7.69 7.52 1xc5A18 HIS 447 H -0.16 0.55 -0.25 -0.55 8.41 8.01 1xc5A18 HIS 447 HA -0.07 0.21 0.80 -0.75 4.63 4.82 1xc5A18 HIS 447 HB2 -0.14 -0.21 0.12 -0.04 3.26 3.00 1xc5A18 HIS 447 HB3 -0.09 -0.02 -0.02 -0.04 3.20 3.02 1xc5A18 HIS 447 HD2 -0.01 0.08 -0.08 -0.04 6.97 6.91 1xc5A18 HIS 447 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 1xc5A18 PRO 448 HA -0.10 0.02 0.31 -0.51 4.44 4.16 1xc5A18 PRO 448 HB2 -0.05 0.02 0.13 -0.04 2.28 2.33 1xc5A18 PRO 448 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1xc5A18 PRO 448 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.01 1xc5A18 PRO 448 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 1xc5A18 PRO 448 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 1xc5A18 PRO 448 HD3 -0.06 0.25 -0.09 -0.04 3.65 3.70 1xc5A18 LYS 449 H -0.40 0.18 0.25 -0.55 8.42 7.89 1xc5A18 LYS 449 HA -0.87 -0.12 0.45 -0.75 4.32 3.02 1xc5A18 LYS 449 HB2 -0.08 0.06 -0.22 -0.04 1.87 1.59 1xc5A18 LYS 449 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.75 1xc5A18 LYS 449 HG2 0.13 0.00 0.08 -0.04 1.46 1.63 1xc5A18 LYS 449 HG3 0.04 0.02 -0.01 -0.04 1.46 1.46 1xc5A18 LYS 449 HD2 0.18 -0.05 0.00 -0.04 1.69 1.78 1xc5A18 LYS 449 HD3 0.13 -0.00 0.00 -0.04 1.68 1.76 1xc5A18 LYS 449 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1xc5A18 LYS 449 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1xc5A18 ASN 450 H -0.98 -0.03 0.13 -0.55 8.53 7.10 1xc5A18 ASN 450 HA -0.09 0.30 0.81 -0.75 4.76 5.02 1xc5A18 ASN 450 HB2 -0.07 -0.17 0.03 -0.04 2.88 2.62 1xc5A18 ASN 450 HB3 -0.12 0.29 -0.23 -0.04 2.79 2.70 1xc5A18 ASN 450 HD21 -0.15 -0.06 0.02 -0.04 7.03 6.81 1xc5A18 ASN 450 HD22 -0.06 0.06 0.00 -0.04 7.74 7.70 1xc5A18 PHE 451 H -0.22 0.18 0.19 -0.55 8.34 7.94 1xc5A18 PHE 451 HA 0.17 -0.02 0.35 -0.75 4.62 4.36 1xc5A18 PHE 451 HB2 0.12 0.19 -0.41 -0.04 3.15 3.01 1xc5A18 PHE 451 HB3 0.07 -0.08 0.22 -0.04 3.06 3.22 1xc5A18 PHE 451 HD2 0.20 -0.04 0.03 -0.04 7.28 7.42 1xc5A18 PHE 451 HE2 -0.14 0.02 -0.01 -0.04 7.38 7.20 1xc5A18 PHE 451 HZ -0.23 0.01 -0.23 -0.04 7.32 6.83 1xc5A18 GLY 452 H 0.05 -0.03 -0.90 -0.55 8.43 7.01 1xc5A18 GLY 452 HA2 0.04 0.21 0.61 -0.51 4.01 4.37 1xc5A18 GLY 452 HA3 0.02 0.14 0.18 -0.51 4.01 3.84 1xc5A18 LEU 453 H -0.04 0.03 -0.04 -0.55 8.37 7.77 1xc5A18 LEU 453 HA -0.01 0.23 0.40 -0.75 4.35 4.21 1xc5A18 LEU 453 HB2 -0.32 0.10 0.03 -0.04 1.64 1.40 1xc5A18 LEU 453 HB3 -0.35 -0.07 0.05 -0.04 1.64 1.23 1xc5A18 LEU 453 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 1xc5A18 LEU 453 HD13 -0.43 0.03 -0.05 -0.04 0.93 0.44 1xc5A18 LEU 453 HD23 0.29 -0.02 -0.26 -0.04 0.89 0.86 1xc5A18 ILE 454 H 0.15 0.02 -0.19 -0.55 8.25 7.69 1xc5A18 ILE 454 HA 0.40 0.13 0.35 -0.75 4.18 4.31 1xc5A18 ILE 454 HB 0.36 -0.11 0.05 -0.04 1.89 2.15 1xc5A18 ILE 454 HG12 0.56 0.18 0.14 -0.04 1.49 2.32 1xc5A18 ILE 454 HG13 0.68 0.04 -0.01 -0.04 1.21 1.88 1xc5A18 ILE 454 HG23 0.12 0.03 -0.10 -0.04 0.93 0.94 1xc5A18 ILE 454 HD13 0.37 -0.03 -0.28 -0.04 0.88 0.90 1xc5A18 ALA 455 H 0.08 0.09 -0.52 -0.55 8.40 7.51 1xc5A18 ALA 455 HA -0.15 0.05 -0.03 -0.75 4.34 3.45 1xc5A18 ALA 455 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.30 1xc5A18 SER 456 H -0.02 -0.08 -1.66 -0.55 8.46 6.16 1xc5A18 SER 456 HA -0.01 0.12 0.64 -0.75 4.49 4.49 1xc5A18 SER 456 HB2 0.04 -0.03 0.28 -0.04 3.95 4.19 1xc5A18 SER 456 HB3 0.05 -0.06 -0.06 -0.04 3.93 3.82 1xc5A18 PHE 457 H 0.04 0.45 0.12 -0.55 8.34 8.39 1xc5A18 PHE 457 HA 0.06 0.12 0.63 -0.75 4.62 4.67 1xc5A18 PHE 457 HB2 0.09 -0.08 0.15 -0.04 3.15 3.27 1xc5A18 PHE 457 HB3 0.07 0.01 0.11 -0.04 3.06 3.21 1xc5A18 PHE 457 HD2 0.13 0.04 -0.17 -0.04 7.28 7.25 1xc5A18 PHE 457 HE2 0.25 -0.10 -0.08 -0.04 7.38 7.42 1xc5A18 PHE 457 HZ 0.41 -0.14 -0.40 -0.04 7.32 7.15 1xc5A18 LEU 458 H -0.67 0.62 -0.12 -0.55 8.37 7.66 1xc5A18 LEU 458 HA -0.07 0.34 0.97 -0.75 4.35 4.83 1xc5A18 LEU 458 HB2 -0.27 -0.13 0.13 -0.04 1.64 1.33 1xc5A18 LEU 458 HB3 -0.23 0.06 -0.03 -0.04 1.64 1.40 1xc5A18 LEU 458 HG -1.93 0.11 -0.02 -0.04 1.64 -0.24 1xc5A18 LEU 458 HD13 -0.30 -0.06 -0.44 -0.04 0.93 0.09 1xc5A18 LEU 458 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.72 1xc5A18 GLU 459 H -0.06 0.29 -0.62 -0.55 8.60 7.67 1xc5A18 GLU 459 HA -0.08 0.38 0.29 -0.75 4.29 4.12 1xc5A18 GLU 459 HB2 -0.01 0.07 -0.00 -0.04 2.09 2.10 1xc5A18 GLU 459 HB3 -0.03 -0.06 -0.09 -0.04 1.99 1.77 1xc5A18 GLU 459 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.20 1xc5A18 GLU 459 HG3 -0.04 0.04 0.09 -0.04 2.34 2.39 1xc5A18 ARG 460 H -0.07 -0.03 -0.60 -0.55 8.46 7.20 1xc5A18 ARG 460 HA -0.08 0.02 0.30 -0.75 4.34 3.83 1xc5A18 ARG 460 HB2 -0.13 -0.06 -0.05 -0.04 1.90 1.62 1xc5A18 ARG 460 HB3 -0.14 -0.01 -0.07 -0.04 1.80 1.53 1xc5A18 ARG 460 HG2 -0.04 0.00 -0.05 -0.04 1.67 1.55 1xc5A18 ARG 460 HG3 -0.04 -0.05 -0.12 -0.04 1.67 1.42 1xc5A18 ARG 460 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1xc5A18 ARG 460 HD3 -0.08 -0.00 -0.00 -0.04 3.22 3.09 1xc5A18 LYS 461 H -0.17 0.74 -0.43 -0.55 8.42 8.01 1xc5A18 LYS 461 HA -0.14 0.12 0.70 -0.75 4.32 4.25 1xc5A18 LYS 461 HB2 -0.16 -0.02 -0.01 -0.04 1.87 1.63 1xc5A18 LYS 461 HB3 -0.07 -0.07 0.06 -0.04 1.79 1.66 1xc5A18 LYS 461 HG2 -0.27 0.14 -0.01 -0.04 1.46 1.28 1xc5A18 LYS 461 HG3 -0.33 -0.09 -0.05 -0.04 1.46 0.95 1xc5A18 LYS 461 HD2 -0.66 -0.07 -0.11 -0.04 1.69 0.81 1xc5A18 LYS 461 HD3 -0.74 -0.01 -0.11 -0.04 1.68 0.78 1xc5A18 LYS 461 HE2 -0.29 0.12 -0.23 -0.04 2.99 2.54 1xc5A18 LYS 461 HE3 -0.27 -0.15 -0.64 -0.04 2.99 1.89 1xc5A18 THR 462 H -0.14 0.13 0.13 -0.55 8.28 7.86 1xc5A18 THR 462 HA -0.12 0.27 0.53 -0.75 4.39 4.32 1xc5A18 THR 462 HB -0.11 -0.28 -0.04 -0.04 4.32 3.85 1xc5A18 THR 462 HG23 -0.06 0.04 0.12 -0.04 1.22 1.28 1xc5A18 VAL 463 H -0.12 0.29 0.20 -0.55 8.24 8.05 1xc5A18 VAL 463 HA -0.61 0.09 0.60 -0.75 4.13 3.45 1xc5A18 VAL 463 HB -0.04 -0.05 0.19 -0.04 2.12 2.19 1xc5A18 VAL 463 HG13 0.20 0.03 -0.06 -0.04 0.97 1.10 1xc5A18 VAL 463 HG23 0.05 0.02 -0.01 -0.04 0.95 0.96 1xc5A18 ALA 464 H -0.11 0.18 0.07 -0.55 8.40 7.99 1xc5A18 ALA 464 HA -0.07 0.15 0.52 -0.75 4.34 4.18 1xc5A18 ALA 464 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1xc5A18 GLU 465 H -0.20 -0.08 -0.88 -0.55 8.60 6.91 1xc5A18 GLU 465 HA -0.01 0.27 0.83 -0.75 4.29 4.62 1xc5A18 GLU 465 HB2 -0.05 0.04 -0.08 -0.04 2.09 1.96 1xc5A18 GLU 465 HB3 -0.09 -0.08 -0.05 -0.04 1.99 1.74 1xc5A18 GLU 465 HG2 -0.04 0.10 -0.04 -0.04 2.34 2.31 1xc5A18 GLU 465 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.28 1xc5A18 CYS 466 H -0.40 0.43 -0.05 -0.55 8.50 7.93 1xc5A18 CYS 466 HA 0.09 0.12 0.60 -0.75 4.58 4.64 1xc5A18 CYS 466 HB2 -0.32 0.02 0.21 -0.04 2.97 2.83 1xc5A18 CYS 466 HB3 -1.24 0.04 0.18 -0.04 2.97 1.91 1xc5A18 VAL 467 H -0.38 0.28 -0.21 -0.55 8.24 7.38 1xc5A18 VAL 467 HA 0.30 0.04 0.35 -0.75 4.13 4.06 1xc5A18 VAL 467 HB 0.13 0.08 0.10 -0.04 2.12 2.39 1xc5A18 VAL 467 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.78 1xc5A18 VAL 467 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.90 1xc5A18 LEU 468 H 0.06 0.23 -0.79 -0.55 8.37 7.32 1xc5A18 LEU 468 HA 0.35 0.03 0.30 -0.75 4.35 4.28 1xc5A18 LEU 468 HB2 0.23 0.29 0.09 -0.04 1.64 2.21 1xc5A18 LEU 468 HB3 0.27 0.03 -0.06 -0.04 1.64 1.84 1xc5A18 LEU 468 HG 0.35 -0.03 0.06 -0.04 1.64 1.98 1xc5A18 LEU 468 HD13 0.24 -0.01 0.01 -0.04 0.93 1.14 1xc5A18 LEU 468 HD23 0.18 0.03 0.06 -0.04 0.89 1.12 1xc5A18 TYR 469 H -0.38 0.69 -0.43 -0.55 8.29 7.62 1xc5A18 TYR 469 HA -0.91 0.10 0.62 -0.75 4.56 3.62 1xc5A18 TYR 469 HB2 -2.55 -0.06 0.12 -0.04 3.06 0.53 1xc5A18 TYR 469 HB3 -3.93 0.07 0.10 -0.04 2.98 -0.82 1xc5A18 TYR 469 HD2 -0.13 0.00 -0.18 -0.04 7.15 6.80 1xc5A18 TYR 469 HE2 0.08 -0.09 -0.15 -0.04 6.85 6.65 1xc5A18 TYR 470 H 0.17 0.85 -0.21 -0.55 8.29 8.55 1xc5A18 TYR 470 HA -0.17 0.11 0.65 -0.75 4.56 4.39 1xc5A18 TYR 470 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 1xc5A18 TYR 470 HB3 0.13 0.07 0.23 -0.04 2.98 3.37 1xc5A18 TYR 470 HD2 0.17 0.15 0.02 -0.04 7.15 7.44 1xc5A18 TYR 470 HE2 0.10 0.01 -0.05 -0.04 6.85 6.87 1xc5A18 TYR 471 H -0.19 0.36 0.02 -0.55 8.29 7.92 1xc5A18 TYR 471 HA -0.74 0.11 0.54 -0.75 4.56 3.71 1xc5A18 TYR 471 HB2 -0.30 0.02 0.13 -0.04 3.06 2.87 1xc5A18 TYR 471 HB3 -0.65 0.01 0.07 -0.04 2.98 2.37 1xc5A18 TYR 471 HD2 0.09 -0.02 -0.06 -0.04 7.15 7.11 1xc5A18 TYR 471 HE2 0.06 -0.04 -0.02 -0.04 6.85 6.81 1xc5A18 LEU 472 H -0.47 0.05 -0.85 -0.55 8.37 6.55 1xc5A18 LEU 472 HA -0.21 0.18 0.68 -0.75 4.35 4.25 1xc5A18 LEU 472 HB2 -0.40 -0.04 0.16 -0.04 1.64 1.32 1xc5A18 LEU 472 HB3 -0.13 -0.00 -0.04 -0.04 1.64 1.43 1xc5A18 LEU 472 HG -0.08 -0.02 0.01 -0.04 1.64 1.50 1xc5A18 LEU 472 HD13 -0.86 -0.06 -0.07 -0.04 0.93 -0.10 1xc5A18 LEU 472 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1xc5A18 THR 473 H -0.24 0.39 -0.09 -0.55 8.28 7.78 1xc5A18 THR 473 HA -0.04 0.10 0.44 -0.75 4.39 4.13 1xc5A18 THR 473 HB -0.24 -0.01 0.14 -0.04 4.32 4.18 1xc5A18 THR 473 HG23 -0.26 0.05 0.18 -0.04 1.22 1.14 1xc5A18 LYS 474 H -0.16 0.16 -0.59 -0.55 8.42 7.28 1xc5A18 LYS 474 HA -0.33 0.01 0.92 -0.75 4.32 4.17 1xc5A18 LYS 474 HB2 -0.65 -0.06 0.06 -0.04 1.87 1.18 1xc5A18 LYS 474 HB3 -1.45 0.08 0.00 -0.04 1.79 0.39 1xc5A18 LYS 474 HG2 -0.37 -0.06 0.07 -0.04 1.46 1.06 1xc5A18 LYS 474 HG3 -0.30 0.07 -0.17 -0.04 1.46 1.01 1xc5A18 LYS 474 HD2 -0.49 -0.04 -0.07 -0.04 1.69 1.05 1xc5A18 LYS 474 HD3 -0.74 0.06 -0.21 -0.04 1.68 0.75 1xc5A18 LYS 474 HE2 -0.24 0.03 -0.06 -0.04 2.99 2.68 1xc5A18 LYS 474 HE3 -0.18 -0.00 -0.06 -0.04 2.99 2.71 1xc5A18 LYS 475 H -0.14 0.13 -0.37 -0.55 8.42 7.48 1xc5A18 LYS 475 HA -0.08 0.05 0.40 -0.75 4.32 3.95 1xc5A18 LYS 475 HB2 -0.05 0.09 0.33 -0.04 1.87 2.20 1xc5A18 LYS 475 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1xc5A18 LYS 475 HG2 0.00 -0.06 0.12 -0.04 1.46 1.48 1xc5A18 LYS 475 HG3 0.03 0.06 0.17 -0.04 1.46 1.68 1xc5A18 LYS 475 HD2 0.25 0.02 0.03 -0.04 1.69 1.95 1xc5A18 LYS 475 HD3 0.07 -0.04 0.04 -0.04 1.68 1.72 1xc5A18 LYS 475 HE2 0.12 -0.03 0.01 -0.04 2.99 3.06 1xc5A18 LYS 475 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1xc5A18 ASN 476 H -0.05 0.01 -0.54 -0.55 8.53 7.39 1xc5A18 ASN 476 HA -0.02 0.24 0.85 -0.75 4.76 5.08 1xc5A18 ASN 476 HB2 -0.01 -0.00 -0.08 -0.04 2.88 2.74 1xc5A18 ASN 476 HB3 -0.00 0.00 -0.09 -0.04 2.79 2.66 1xc5A18 ASN 476 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 1xc5A18 ASN 476 HD22 -0.00 0.04 0.19 -0.04 7.74 7.93 1xc5A18 GLU 477 H -0.04 -0.18 -0.29 -0.55 8.60 7.55 1xc5A18 GLU 477 HA 0.01 0.21 0.89 -0.75 4.29 4.64 1xc5A18 GLU 477 HB2 0.05 -0.00 0.10 -0.04 2.09 2.20 1xc5A18 GLU 477 HB3 0.17 -0.03 0.11 -0.04 1.99 2.20 1xc5A18 GLU 477 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 1xc5A18 GLU 477 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 1xc5A18 ASN 478 H -0.12 0.01 0.21 -0.55 8.53 8.08 1xc5A18 ASN 478 HA -0.23 -0.02 0.42 -0.75 4.76 4.18 1xc5A18 ASN 478 HB2 -0.05 0.19 -0.31 -0.04 2.88 2.68 1xc5A18 ASN 478 HB3 -0.06 -0.06 0.20 -0.04 2.79 2.82 1xc5A18 ASN 478 HD21 -0.06 -0.01 -0.03 -0.04 7.03 6.90 1xc5A18 ASN 478 HD22 -0.07 -0.05 0.00 -0.04 7.74 7.58 1xc5A18 TYR 479 H -0.63 0.04 -0.00 -0.55 8.29 7.15 1xc5A18 TYR 479 HA -0.03 0.28 0.69 -0.75 4.56 4.75 1xc5A18 TYR 479 HB2 -0.03 0.01 0.16 -0.04 3.06 3.16 1xc5A18 TYR 479 HB3 -0.05 0.05 -0.03 -0.04 2.98 2.91 1xc5A18 TYR 479 HD2 -0.06 0.06 -0.07 -0.04 7.15 7.04 1xc5A18 TYR 479 HE2 -0.09 -0.13 -0.36 -0.04 6.85 6.23 1xc5A18 LYS 480 H -0.10 0.18 -0.71 -0.55 8.42 7.23 1xc5A18 LYS 480 HA -0.02 0.10 0.22 -0.75 4.32 3.87 1xc5A18 LYS 480 HB2 -0.10 -0.03 -0.03 -0.04 1.87 1.67 1xc5A18 LYS 480 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 1xc5A18 LYS 480 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1xc5A18 LYS 480 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 1xc5A18 LYS 480 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1xc5A18 LYS 480 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1xc5A18 LYS 480 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1xc5A18 LYS 480 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96