============================================================================= 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 -2.199 -8.833 8.167 -99.200 -91.000 TRP 20 1.040 -0.740 -3.014 -5.885 -99.200 -91.000 TRP6 20 1.020 0.589 -2.133 -4.149 -99.200 -91.000 PHE 28 1.000 -2.586 -1.954 -0.159 -99.200 -91.000 PHE 32 1.000 -1.076 9.050 -1.827 -99.200 -91.000 HIS 35 0.900 -1.415 8.506 6.608 -99.200 -91.000 PHE 39 1.000 3.054 5.797 -3.247 -99.200 -91.000 PHE 45 1.000 -0.660 0.397 5.074 -99.200 -91.000 TYR 57 0.840 -1.691 2.066 -4.079 -99.200 -91.000 TYR 58 0.840 1.605 6.770 -9.795 -99.200 -91.000 TYR 59 0.840 1.603 0.453 -13.129 -99.200 -91.000 TYR 67 0.840 -7.187 7.953 -7.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A15 ASN 413 H 0.00 0.03 0.08 -0.55 8.53 8.10 1xc5A15 ASN 413 HA 0.00 -0.10 0.19 -0.75 4.76 4.10 1xc5A15 ASN 413 HB2 0.00 0.02 0.04 -0.04 2.88 2.91 1xc5A15 ASN 413 HB3 0.00 0.05 -0.09 -0.04 2.79 2.72 1xc5A15 ASN 413 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1xc5A15 ASN 413 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1xc5A15 GLY 414 H 0.00 0.01 0.07 -0.55 8.43 7.97 1xc5A15 GLY 414 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1xc5A15 GLY 414 HA3 0.01 0.21 0.69 -0.51 4.01 4.41 1xc5A15 LEU 415 H 0.00 -0.00 0.06 -0.55 8.37 7.88 1xc5A15 LEU 415 HA 0.01 0.12 0.46 -0.75 4.35 4.18 1xc5A15 LEU 415 HB2 0.00 -0.11 0.15 -0.04 1.64 1.63 1xc5A15 LEU 415 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 1xc5A15 LEU 415 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 1xc5A15 LEU 415 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1xc5A15 LEU 415 HD23 0.00 0.02 0.00 -0.04 0.89 0.88 1xc5A15 MET 416 H 0.00 -0.14 -0.03 -0.55 8.47 7.76 1xc5A15 MET 416 HA 0.01 0.06 0.34 -0.75 4.52 4.18 1xc5A15 MET 416 HB2 0.00 -0.10 0.07 -0.04 2.15 2.08 1xc5A15 MET 416 HB3 0.00 0.10 0.15 -0.04 2.03 2.24 1xc5A15 MET 416 HG2 0.00 0.03 0.06 -0.04 2.63 2.67 1xc5A15 MET 416 HG3 0.00 -0.05 0.06 -0.04 2.56 2.53 1xc5A15 MET 416 HE3 -0.00 0.01 0.03 -0.04 2.10 2.09 1xc5A15 ALA 417 H 0.01 0.09 0.13 -0.55 8.40 8.08 1xc5A15 ALA 417 HA 0.01 0.28 0.81 -0.75 4.34 4.69 1xc5A15 ALA 417 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 1xc5A15 ASP 418 H 0.01 0.15 0.05 -0.55 8.40 8.06 1xc5A15 ASP 418 HA 0.00 0.25 0.92 -0.75 4.63 5.05 1xc5A15 ASP 418 HB2 0.01 -0.00 0.00 -0.04 2.71 2.68 1xc5A15 ASP 418 HB3 0.01 -0.05 0.15 -0.04 2.70 2.77 1xc5A15 PRO 419 HA 0.00 0.01 0.36 -0.51 4.44 4.31 1xc5A15 PRO 419 HB2 -0.06 0.01 0.13 -0.04 2.28 2.32 1xc5A15 PRO 419 HB3 -0.04 0.05 0.05 -0.04 2.02 2.03 1xc5A15 PRO 419 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1xc5A15 PRO 419 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1xc5A15 PRO 419 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1xc5A15 PRO 419 HD3 0.00 0.27 -0.17 -0.04 3.65 3.71 1xc5A15 MET 420 H -0.04 0.12 0.17 -0.55 8.47 8.18 1xc5A15 MET 420 HA -0.48 0.20 0.92 -0.75 4.52 4.40 1xc5A15 MET 420 HB2 0.01 0.14 0.17 -0.04 2.15 2.42 1xc5A15 MET 420 HB3 0.14 -0.10 0.16 -0.04 2.03 2.19 1xc5A15 MET 420 HG2 0.20 -0.01 0.06 -0.04 2.63 2.83 1xc5A15 MET 420 HG3 0.05 0.10 -0.11 -0.04 2.56 2.56 1xc5A15 MET 420 HE3 0.16 0.00 -0.00 -0.04 2.10 2.22 1xc5A15 LYS 421 H 0.06 0.18 0.15 -0.55 8.42 8.25 1xc5A15 LYS 421 HA 0.49 -0.06 0.41 -0.75 4.32 4.41 1xc5A15 LYS 421 HB2 0.18 0.06 0.16 -0.04 1.87 2.22 1xc5A15 LYS 421 HB3 0.31 0.03 0.16 -0.04 1.79 2.25 1xc5A15 LYS 421 HG2 0.61 -0.02 0.01 -0.04 1.46 2.02 1xc5A15 LYS 421 HG3 0.76 -0.01 -0.19 -0.04 1.46 1.98 1xc5A15 LYS 421 HD2 0.42 0.01 0.03 -0.04 1.69 2.11 1xc5A15 LYS 421 HD3 0.42 -0.12 0.00 -0.04 1.68 1.94 1xc5A15 LYS 421 HE2 0.24 -0.01 0.02 -0.04 2.99 3.20 1xc5A15 LYS 421 HE3 0.12 0.02 0.06 -0.04 2.99 3.15 1xc5A15 VAL 422 H 0.18 0.01 0.41 -0.55 8.24 8.29 1xc5A15 VAL 422 HA 0.05 0.02 0.47 -0.75 4.13 3.92 1xc5A15 VAL 422 HB -0.05 0.39 -0.34 -0.04 2.12 2.08 1xc5A15 VAL 422 HG13 -0.23 0.08 -0.15 -0.04 0.97 0.63 1xc5A15 VAL 422 HG23 -0.08 0.03 -0.17 -0.04 0.95 0.69 1xc5A15 TYR 423 H -0.40 0.55 0.28 -0.55 8.29 8.17 1xc5A15 TYR 423 HA 0.01 0.12 0.38 -0.75 4.56 4.32 1xc5A15 TYR 423 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 1xc5A15 TYR 423 HB3 0.02 0.09 0.15 -0.04 2.98 3.19 1xc5A15 TYR 423 HD2 0.05 -0.26 0.09 -0.04 7.15 6.98 1xc5A15 TYR 423 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 1xc5A15 LYS 424 H 0.47 -0.19 -0.57 -0.55 8.42 7.57 1xc5A15 LYS 424 HA 0.07 0.29 0.88 -0.75 4.32 4.81 1xc5A15 LYS 424 HB2 0.18 -0.06 -0.04 -0.04 1.87 1.92 1xc5A15 LYS 424 HB3 0.07 0.05 0.03 -0.04 1.79 1.91 1xc5A15 LYS 424 HG2 -0.06 0.12 -0.10 -0.04 1.46 1.37 1xc5A15 LYS 424 HG3 -0.10 -0.11 -0.15 -0.04 1.46 1.06 1xc5A15 LYS 424 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 1xc5A15 LYS 424 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.60 1xc5A15 LYS 424 HE2 -0.26 0.06 -0.05 -0.04 2.99 2.70 1xc5A15 LYS 424 HE3 -0.56 -0.05 -0.05 -0.04 2.99 2.29 1xc5A15 ASP 425 H 0.16 -0.06 -0.15 -0.55 8.40 7.80 1xc5A15 ASP 425 HA -0.03 0.03 0.31 -0.75 4.63 4.19 1xc5A15 ASP 425 HB2 -0.07 0.14 0.13 -0.04 2.71 2.87 1xc5A15 ASP 425 HB3 -0.30 0.02 0.02 -0.04 2.70 2.40 1xc5A15 ARG 426 H -0.01 0.27 -0.59 -0.55 8.46 7.57 1xc5A15 ARG 426 HA -0.11 0.07 0.33 -0.75 4.34 3.87 1xc5A15 ARG 426 HB2 -0.01 0.07 0.00 -0.04 1.90 1.91 1xc5A15 ARG 426 HB3 -0.03 0.05 -0.07 -0.04 1.80 1.71 1xc5A15 ARG 426 HG2 -0.06 -0.00 0.08 -0.04 1.67 1.65 1xc5A15 ARG 426 HG3 -0.04 -0.00 0.02 -0.04 1.67 1.61 1xc5A15 ARG 426 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1xc5A15 ARG 426 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1xc5A15 GLN 427 H -0.05 0.41 -0.47 -0.55 8.47 7.81 1xc5A15 GLN 427 HA -0.09 0.18 0.76 -0.75 4.36 4.46 1xc5A15 GLN 427 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1xc5A15 GLN 427 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1xc5A15 GLN 427 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 1xc5A15 GLN 427 HG3 -0.03 -0.00 -0.20 -0.04 2.39 2.12 1xc5A15 GLN 427 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1xc5A15 GLN 427 HE22 0.02 0.17 0.11 -0.04 7.69 7.95 1xc5A15 VAL 428 H -0.25 0.53 -0.51 -0.55 8.24 7.46 1xc5A15 VAL 428 HA -0.26 0.50 0.56 -0.75 4.13 4.17 1xc5A15 VAL 428 HB -0.44 0.16 0.17 -0.04 2.12 1.97 1xc5A15 VAL 428 HG13 -0.91 -0.04 -0.16 -0.04 0.97 -0.19 1xc5A15 VAL 428 HG23 0.13 0.04 -0.07 -0.04 0.95 1.02 1xc5A15 MET 429 H -0.48 0.34 0.03 -0.55 8.47 7.82 1xc5A15 MET 429 HA -0.83 0.02 0.29 -0.75 4.52 3.24 1xc5A15 MET 429 HB2 -0.30 0.06 0.10 -0.04 2.15 1.97 1xc5A15 MET 429 HB3 -0.19 0.05 -0.04 -0.04 2.03 1.80 1xc5A15 MET 429 HG2 -0.20 -0.06 0.07 -0.04 2.63 2.40 1xc5A15 MET 429 HG3 -0.15 0.08 0.03 -0.04 2.56 2.49 1xc5A15 MET 429 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.97 1xc5A15 ASN 430 H -0.27 -0.00 -0.95 -0.55 8.53 6.76 1xc5A15 ASN 430 HA 0.01 0.21 0.79 -0.75 4.76 5.02 1xc5A15 ASN 430 HB2 -0.04 -0.00 -0.13 -0.04 2.88 2.67 1xc5A15 ASN 430 HB3 -0.05 0.00 -0.06 -0.04 2.79 2.64 1xc5A15 ASN 430 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 1xc5A15 ASN 430 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 1xc5A15 MET 431 H -0.34 0.84 -0.28 -0.55 8.47 8.14 1xc5A15 MET 431 HA 0.13 0.01 0.30 -0.75 4.52 4.21 1xc5A15 MET 431 HB2 -0.02 -0.01 -0.40 -0.04 2.15 1.68 1xc5A15 MET 431 HB3 0.03 -0.09 0.16 -0.04 2.03 2.09 1xc5A15 MET 431 HG2 0.06 0.09 0.28 -0.04 2.63 3.02 1xc5A15 MET 431 HG3 0.03 -0.03 0.10 -0.04 2.56 2.62 1xc5A15 MET 431 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 1xc5A15 TRP 432 H 0.60 0.21 0.10 -0.55 7.97 8.33 1xc5A15 TRP 432 HA 0.22 -0.02 0.66 -0.75 4.62 4.73 1xc5A15 TRP 432 HB2 0.24 0.04 0.17 -0.04 3.23 3.64 1xc5A15 TRP 432 HB3 0.61 -0.10 0.04 -0.04 3.23 3.74 1xc5A15 TRP 432 HD1 0.07 -0.04 0.09 -0.04 7.22 7.30 1xc5A15 TRP 432 HE1 0.06 0.21 -0.28 -0.04 10.20 10.15 1xc5A15 TRP 432 HE3 -0.54 -0.09 -0.10 -0.04 7.59 6.81 1xc5A15 TRP 432 HZ2 -0.04 0.15 -0.07 -0.04 7.44 7.44 1xc5A15 TRP 432 HZ3 -0.98 -0.04 -0.08 -0.04 7.13 5.98 1xc5A15 TRP 432 HH2 -0.38 -0.09 -0.10 -0.04 7.19 6.59 1xc5A15 SER 433 H 0.25 0.23 0.31 -0.55 8.46 8.70 1xc5A15 SER 433 HA 0.12 0.20 0.42 -0.75 4.49 4.48 1xc5A15 SER 433 HB2 0.10 0.26 0.18 -0.04 3.95 4.45 1xc5A15 SER 433 HB3 0.12 -0.27 0.15 -0.04 3.93 3.89 1xc5A15 GLU 434 H 0.06 0.25 0.19 -0.55 8.60 8.56 1xc5A15 GLU 434 HA 0.03 0.14 0.33 -0.75 4.29 4.03 1xc5A15 GLU 434 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 1xc5A15 GLU 434 HB3 0.01 0.08 0.14 -0.04 1.99 2.18 1xc5A15 GLU 434 HG2 0.03 -0.08 0.12 -0.04 2.34 2.36 1xc5A15 GLU 434 HG3 0.01 0.01 -0.12 -0.04 2.34 2.20 1xc5A15 GLN 435 H 0.04 -0.02 -0.51 -0.55 8.47 7.44 1xc5A15 GLN 435 HA -0.01 0.22 0.61 -0.75 4.36 4.42 1xc5A15 GLN 435 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 1xc5A15 GLN 435 HB3 0.03 -0.01 -0.06 -0.04 2.02 1.94 1xc5A15 GLN 435 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1xc5A15 GLN 435 HG3 -0.00 0.01 0.06 -0.04 2.39 2.42 1xc5A15 GLN 435 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1xc5A15 GLN 435 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1xc5A15 GLU 436 H 0.10 0.04 -0.19 -0.55 8.60 8.00 1xc5A15 GLU 436 HA 0.05 0.11 0.54 -0.75 4.29 4.24 1xc5A15 GLU 436 HB2 0.28 -0.07 0.27 -0.04 2.09 2.53 1xc5A15 GLU 436 HB3 0.83 0.02 0.03 -0.04 1.99 2.83 1xc5A15 GLU 436 HG2 0.17 0.01 -0.06 -0.04 2.34 2.42 1xc5A15 GLU 436 HG3 0.21 0.14 -0.07 -0.04 2.34 2.59 1xc5A15 LYS 437 H 0.22 0.90 -0.05 -0.55 8.42 8.94 1xc5A15 LYS 437 HA 0.18 -0.05 0.32 -0.75 4.32 4.02 1xc5A15 LYS 437 HB2 0.33 0.11 -0.12 -0.04 1.87 2.15 1xc5A15 LYS 437 HB3 0.04 0.10 -0.15 -0.04 1.79 1.73 1xc5A15 LYS 437 HG2 0.17 -0.15 0.07 -0.04 1.46 1.51 1xc5A15 LYS 437 HG3 -0.01 0.06 0.02 -0.04 1.46 1.48 1xc5A15 LYS 437 HD2 -0.16 0.06 -0.06 -0.04 1.69 1.49 1xc5A15 LYS 437 HD3 -0.20 -0.06 -0.07 -0.04 1.68 1.31 1xc5A15 LYS 437 HE2 -0.62 0.12 0.05 -0.04 2.99 2.50 1xc5A15 LYS 437 HE3 -0.39 0.00 0.01 -0.04 2.99 2.57 1xc5A15 GLU 438 H -0.13 0.07 -1.29 -0.55 8.60 6.71 1xc5A15 GLU 438 HA -0.06 0.06 0.31 -0.75 4.29 3.85 1xc5A15 GLU 438 HB2 -0.05 0.13 0.16 -0.04 2.09 2.29 1xc5A15 GLU 438 HB3 -0.07 0.08 -0.03 -0.04 1.99 1.93 1xc5A15 GLU 438 HG2 -0.04 -0.05 0.07 -0.04 2.34 2.28 1xc5A15 GLU 438 HG3 -0.04 0.03 0.07 -0.04 2.34 2.36 1xc5A15 THR 439 H -0.45 0.64 -0.28 -0.55 8.28 7.65 1xc5A15 THR 439 HA -0.08 0.17 0.74 -0.75 4.39 4.47 1xc5A15 THR 439 HB -0.11 0.02 0.17 -0.04 4.32 4.36 1xc5A15 THR 439 HG23 -0.25 -0.01 0.01 -0.04 1.22 0.92 1xc5A15 PHE 440 H -0.99 0.32 0.06 -0.55 8.34 7.17 1xc5A15 PHE 440 HA 0.69 0.05 0.50 -0.75 4.62 5.10 1xc5A15 PHE 440 HB2 0.10 0.07 -0.07 -0.04 3.15 3.20 1xc5A15 PHE 440 HB3 0.08 0.03 0.05 -0.04 3.06 3.18 1xc5A15 PHE 440 HD2 0.66 0.03 -0.03 -0.04 7.28 7.90 1xc5A15 PHE 440 HE2 0.56 -0.06 -0.16 -0.04 7.38 7.68 1xc5A15 PHE 440 HZ 0.28 -0.11 -0.17 -0.04 7.32 7.28 1xc5A15 ARG 441 H 0.22 0.56 -0.14 -0.55 8.46 8.54 1xc5A15 ARG 441 HA 0.43 0.04 0.52 -0.75 4.34 4.58 1xc5A15 ARG 441 HB2 0.04 -0.05 0.11 -0.04 1.90 1.95 1xc5A15 ARG 441 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 1xc5A15 ARG 441 HG2 -0.00 -0.06 0.06 -0.04 1.67 1.63 1xc5A15 ARG 441 HG3 -0.20 0.01 -0.02 -0.04 1.67 1.42 1xc5A15 ARG 441 HD2 0.03 0.02 -0.37 -0.04 3.22 2.86 1xc5A15 ARG 441 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1xc5A15 GLU 442 H 0.12 0.16 -0.54 -0.55 8.60 7.79 1xc5A15 GLU 442 HA 0.09 0.12 0.54 -0.75 4.29 4.29 1xc5A15 GLU 442 HB2 0.01 0.11 0.19 -0.04 2.09 2.37 1xc5A15 GLU 442 HB3 0.02 0.04 0.25 -0.04 1.99 2.25 1xc5A15 GLU 442 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1xc5A15 GLU 442 HG3 -0.00 0.00 0.04 -0.04 2.34 2.33 1xc5A15 LYS 443 H 0.21 0.52 -0.13 -0.55 8.42 8.47 1xc5A15 LYS 443 HA 0.08 0.12 0.46 -0.75 4.32 4.22 1xc5A15 LYS 443 HB2 0.42 0.14 0.22 -0.04 1.87 2.61 1xc5A15 LYS 443 HB3 0.51 -0.12 -0.03 -0.04 1.79 2.10 1xc5A15 LYS 443 HG2 0.10 -0.06 -0.01 -0.04 1.46 1.46 1xc5A15 LYS 443 HG3 0.05 0.02 0.04 -0.04 1.46 1.53 1xc5A15 LYS 443 HD2 -0.14 0.07 0.12 -0.04 1.69 1.70 1xc5A15 LYS 443 HD3 -0.53 -0.05 -0.06 -0.04 1.68 1.00 1xc5A15 LYS 443 HE2 -0.26 0.02 0.01 -0.04 2.99 2.72 1xc5A15 LYS 443 HE3 -0.38 -0.01 0.02 -0.04 2.99 2.58 1xc5A15 PHE 444 H 0.48 0.36 -0.36 -0.55 8.34 8.27 1xc5A15 PHE 444 HA 0.30 -0.05 0.46 -0.75 4.62 4.57 1xc5A15 PHE 444 HB2 0.39 0.00 0.18 -0.04 3.15 3.67 1xc5A15 PHE 444 HB3 0.30 0.17 0.11 -0.04 3.06 3.61 1xc5A15 PHE 444 HD2 0.37 0.03 -0.17 -0.04 7.28 7.47 1xc5A15 PHE 444 HE2 -0.15 0.04 0.02 -0.04 7.38 7.25 1xc5A15 PHE 444 HZ -0.11 0.06 0.04 -0.04 7.32 7.27 1xc5A15 MET 445 H 0.31 0.18 -0.63 -0.55 8.47 7.78 1xc5A15 MET 445 HA 0.25 0.03 0.39 -0.75 4.52 4.44 1xc5A15 MET 445 HB2 0.12 0.14 0.18 -0.04 2.15 2.55 1xc5A15 MET 445 HB3 0.10 -0.04 0.02 -0.04 2.03 2.07 1xc5A15 MET 445 HG2 0.22 0.17 0.09 -0.04 2.63 3.07 1xc5A15 MET 445 HG3 0.11 -0.04 0.02 -0.04 2.56 2.61 1xc5A15 MET 445 HE3 0.16 -0.00 -0.03 -0.04 2.10 2.19 1xc5A15 GLN 446 H 0.06 0.09 -0.55 -0.55 8.47 7.54 1xc5A15 GLN 446 HA -0.10 0.03 0.47 -0.75 4.36 4.00 1xc5A15 GLN 446 HB2 -0.10 0.06 0.17 -0.04 2.15 2.24 1xc5A15 GLN 446 HB3 -0.58 0.05 0.14 -0.04 2.02 1.60 1xc5A15 GLN 446 HG2 -0.40 -0.04 -0.03 -0.04 2.40 1.89 1xc5A15 GLN 446 HG3 -0.16 0.01 0.08 -0.04 2.39 2.28 1xc5A15 GLN 446 HE21 -0.05 0.09 -0.03 -0.04 6.97 6.94 1xc5A15 GLN 446 HE22 -0.04 -0.05 -0.04 -0.04 7.69 7.52 1xc5A15 HIS 447 H -0.03 0.53 -0.14 -0.55 8.41 8.23 1xc5A15 HIS 447 HA -0.03 0.20 0.80 -0.75 4.63 4.86 1xc5A15 HIS 447 HB2 -0.07 -0.19 0.13 -0.04 3.26 3.09 1xc5A15 HIS 447 HB3 -0.05 -0.03 -0.03 -0.04 3.20 3.05 1xc5A15 HIS 447 HD2 0.01 0.07 -0.06 -0.04 6.97 6.94 1xc5A15 HIS 447 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 1xc5A15 PRO 448 HA -0.03 0.03 0.29 -0.51 4.44 4.22 1xc5A15 PRO 448 HB2 -0.02 0.00 0.19 -0.04 2.28 2.41 1xc5A15 PRO 448 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1xc5A15 PRO 448 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 1xc5A15 PRO 448 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1xc5A15 PRO 448 HD2 0.02 0.01 0.20 -0.04 3.68 3.86 1xc5A15 PRO 448 HD3 -0.03 0.44 -0.04 -0.04 3.65 3.99 1xc5A15 LYS 449 H -0.30 0.21 0.29 -0.55 8.42 8.06 1xc5A15 LYS 449 HA -0.79 -0.12 0.46 -0.75 4.32 3.11 1xc5A15 LYS 449 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.81 1xc5A15 LYS 449 HB3 -0.04 0.12 0.08 -0.04 1.79 1.91 1xc5A15 LYS 449 HG2 0.15 -0.07 0.00 -0.04 1.46 1.50 1xc5A15 LYS 449 HG3 0.08 -0.01 -0.00 -0.04 1.46 1.48 1xc5A15 LYS 449 HD2 -0.03 0.06 -0.24 -0.04 1.69 1.44 1xc5A15 LYS 449 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.50 1xc5A15 LYS 449 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1xc5A15 LYS 449 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xc5A15 ASN 450 H -0.64 -0.03 0.13 -0.55 8.53 7.44 1xc5A15 ASN 450 HA -0.04 0.29 0.78 -0.75 4.76 5.04 1xc5A15 ASN 450 HB2 -0.04 -0.19 0.02 -0.04 2.88 2.63 1xc5A15 ASN 450 HB3 -0.06 0.28 -0.18 -0.04 2.79 2.79 1xc5A15 ASN 450 HD21 -0.13 -0.09 0.04 -0.04 7.03 6.81 1xc5A15 ASN 450 HD22 -0.09 0.07 0.03 -0.04 7.74 7.71 1xc5A15 PHE 451 H 0.04 0.15 0.20 -0.55 8.34 8.18 1xc5A15 PHE 451 HA 0.14 -0.02 0.33 -0.75 4.62 4.32 1xc5A15 PHE 451 HB2 0.13 0.03 -0.43 -0.04 3.15 2.85 1xc5A15 PHE 451 HB3 0.03 0.08 0.18 -0.04 3.06 3.31 1xc5A15 PHE 451 HD2 0.28 0.00 0.09 -0.04 7.28 7.61 1xc5A15 PHE 451 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 1xc5A15 PHE 451 HZ -0.08 0.08 -0.40 -0.04 7.32 6.88 1xc5A15 GLY 452 H 0.03 -0.04 -0.64 -0.55 8.43 7.23 1xc5A15 GLY 452 HA2 -0.03 0.22 0.74 -0.51 4.01 4.42 1xc5A15 GLY 452 HA3 -0.02 0.15 0.18 -0.51 4.01 3.80 1xc5A15 LEU 453 H -0.06 -0.03 -0.00 -0.55 8.37 7.73 1xc5A15 LEU 453 HA -0.06 0.26 0.56 -0.75 4.35 4.35 1xc5A15 LEU 453 HB2 -0.25 0.12 0.01 -0.04 1.64 1.48 1xc5A15 LEU 453 HB3 -0.34 -0.06 0.09 -0.04 1.64 1.28 1xc5A15 LEU 453 HG -0.01 -0.03 -0.11 -0.04 1.64 1.45 1xc5A15 LEU 453 HD13 -0.44 0.04 -0.05 -0.04 0.93 0.43 1xc5A15 LEU 453 HD23 0.17 -0.02 -0.30 -0.04 0.89 0.70 1xc5A15 ILE 454 H 0.05 0.06 -0.05 -0.55 8.25 7.76 1xc5A15 ILE 454 HA 0.30 0.11 0.36 -0.75 4.18 4.20 1xc5A15 ILE 454 HB 0.19 -0.09 0.05 -0.04 1.89 2.01 1xc5A15 ILE 454 HG12 0.56 0.33 0.16 -0.04 1.49 2.50 1xc5A15 ILE 454 HG13 0.64 0.01 0.01 -0.04 1.21 1.83 1xc5A15 ILE 454 HG23 0.03 0.06 -0.04 -0.04 0.93 0.94 1xc5A15 ILE 454 HD13 0.39 -0.03 -0.30 -0.04 0.88 0.90 1xc5A15 ALA 455 H -0.17 0.03 -0.91 -0.55 8.40 6.80 1xc5A15 ALA 455 HA -0.36 0.11 0.27 -0.75 4.34 3.61 1xc5A15 ALA 455 HB3 -0.29 0.07 -0.31 -0.04 1.41 0.84 1xc5A15 SER 456 H -0.20 0.31 -0.98 -0.55 8.46 7.05 1xc5A15 SER 456 HA -0.10 0.22 0.84 -0.75 4.49 4.69 1xc5A15 SER 456 HB2 -0.06 0.27 0.05 -0.04 3.95 4.16 1xc5A15 SER 456 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 1xc5A15 PHE 457 H -0.13 0.33 0.07 -0.55 8.34 8.05 1xc5A15 PHE 457 HA -0.02 0.12 0.55 -0.75 4.62 4.51 1xc5A15 PHE 457 HB2 0.03 -0.05 0.08 -0.04 3.15 3.17 1xc5A15 PHE 457 HB3 0.02 0.03 0.05 -0.04 3.06 3.12 1xc5A15 PHE 457 HD2 0.08 0.04 -0.25 -0.04 7.28 7.11 1xc5A15 PHE 457 HE2 0.31 -0.08 -0.02 -0.04 7.38 7.55 1xc5A15 PHE 457 HZ 0.54 -0.15 -0.29 -0.04 7.32 7.39 1xc5A15 LEU 458 H -0.64 0.16 -0.36 -0.55 8.37 6.98 1xc5A15 LEU 458 HA -0.05 0.35 0.95 -0.75 4.35 4.84 1xc5A15 LEU 458 HB2 -0.29 -0.13 0.16 -0.04 1.64 1.35 1xc5A15 LEU 458 HB3 -0.07 0.11 0.03 -0.04 1.64 1.67 1xc5A15 LEU 458 HG -1.69 0.06 0.10 -0.04 1.64 0.07 1xc5A15 LEU 458 HD13 -0.42 -0.10 -0.19 -0.04 0.93 0.17 1xc5A15 LEU 458 HD23 -0.43 -0.06 -0.03 -0.04 0.89 0.33 1xc5A15 GLU 459 H -0.11 0.29 -0.72 -0.55 8.60 7.52 1xc5A15 GLU 459 HA -0.11 0.15 0.19 -0.75 4.29 3.76 1xc5A15 GLU 459 HB2 -0.07 0.04 -0.01 -0.04 2.09 2.01 1xc5A15 GLU 459 HB3 -0.07 -0.04 -0.09 -0.04 1.99 1.75 1xc5A15 GLU 459 HG2 -0.07 0.05 0.01 -0.04 2.34 2.30 1xc5A15 GLU 459 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 1xc5A15 ARG 460 H -0.11 -0.05 -0.49 -0.55 8.46 7.26 1xc5A15 ARG 460 HA -0.09 0.01 0.32 -0.75 4.34 3.82 1xc5A15 ARG 460 HB2 -0.09 -0.08 -0.00 -0.04 1.90 1.68 1xc5A15 ARG 460 HB3 -0.16 -0.02 -0.14 -0.04 1.80 1.44 1xc5A15 ARG 460 HG2 -0.10 -0.09 -0.08 -0.04 1.67 1.36 1xc5A15 ARG 460 HG3 -0.11 0.05 0.05 -0.04 1.67 1.61 1xc5A15 ARG 460 HD2 -0.06 0.02 0.02 -0.04 3.22 3.15 1xc5A15 ARG 460 HD3 -0.06 0.02 0.01 -0.04 3.22 3.14 1xc5A15 LYS 461 H -0.20 0.83 -0.43 -0.55 8.42 8.07 1xc5A15 LYS 461 HA -0.15 0.13 0.74 -0.75 4.32 4.28 1xc5A15 LYS 461 HB2 -0.23 -0.02 -0.04 -0.04 1.87 1.54 1xc5A15 LYS 461 HB3 -0.11 -0.06 0.01 -0.04 1.79 1.59 1xc5A15 LYS 461 HG2 -0.30 0.13 -0.03 -0.04 1.46 1.23 1xc5A15 LYS 461 HG3 -0.40 -0.07 -0.05 -0.04 1.46 0.90 1xc5A15 LYS 461 HD2 -0.74 -0.09 -0.11 -0.04 1.69 0.71 1xc5A15 LYS 461 HD3 -0.92 0.02 -0.14 -0.04 1.68 0.60 1xc5A15 LYS 461 HE2 -0.48 -0.03 -0.08 -0.04 2.99 2.36 1xc5A15 LYS 461 HE3 -0.28 0.12 -0.61 -0.04 2.99 2.19 1xc5A15 THR 462 H -0.13 0.13 0.12 -0.55 8.28 7.85 1xc5A15 THR 462 HA -0.15 0.39 0.53 -0.75 4.39 4.40 1xc5A15 THR 462 HB -0.07 -0.30 0.13 -0.04 4.32 4.04 1xc5A15 THR 462 HG23 -0.07 0.08 0.15 -0.04 1.22 1.33 1xc5A15 VAL 463 H -0.12 0.29 0.22 -0.55 8.24 8.08 1xc5A15 VAL 463 HA -0.42 0.15 0.58 -0.75 4.13 3.69 1xc5A15 VAL 463 HB -0.01 -0.04 0.13 -0.04 2.12 2.15 1xc5A15 VAL 463 HG13 0.17 -0.01 -0.01 -0.04 0.97 1.09 1xc5A15 VAL 463 HG23 -0.07 -0.03 0.13 -0.04 0.95 0.95 1xc5A15 ALA 464 H -0.04 0.11 -0.01 -0.55 8.40 7.91 1xc5A15 ALA 464 HA 0.06 0.19 0.61 -0.75 4.34 4.45 1xc5A15 ALA 464 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1xc5A15 GLU 465 H -0.04 -0.04 -0.34 -0.55 8.60 7.63 1xc5A15 GLU 465 HA 0.08 0.21 0.60 -0.75 4.29 4.43 1xc5A15 GLU 465 HB2 -0.01 0.05 0.02 -0.04 2.09 2.10 1xc5A15 GLU 465 HB3 -0.04 -0.14 0.05 -0.04 1.99 1.82 1xc5A15 GLU 465 HG2 -0.05 0.04 0.02 -0.04 2.34 2.32 1xc5A15 GLU 465 HG3 0.09 -0.01 0.11 -0.04 2.34 2.49 1xc5A15 CYS 466 H -0.15 0.45 -0.22 -0.55 8.50 8.03 1xc5A15 CYS 466 HA 0.09 0.07 0.43 -0.75 4.58 4.41 1xc5A15 CYS 466 HB2 -1.04 0.18 0.21 -0.04 2.97 2.28 1xc5A15 CYS 466 HB3 -1.19 -0.08 -0.01 -0.04 2.97 1.65 1xc5A15 VAL 467 H 0.14 0.23 -0.66 -0.55 8.24 7.39 1xc5A15 VAL 467 HA 0.28 0.00 0.38 -0.75 4.13 4.05 1xc5A15 VAL 467 HB 0.17 0.22 0.02 -0.04 2.12 2.49 1xc5A15 VAL 467 HG13 0.06 -0.01 0.05 -0.04 0.97 1.02 1xc5A15 VAL 467 HG23 0.12 0.03 0.10 -0.04 0.95 1.16 1xc5A15 LEU 468 H 0.29 0.39 -0.80 -0.55 8.37 7.70 1xc5A15 LEU 468 HA 0.55 0.07 0.48 -0.75 4.35 4.69 1xc5A15 LEU 468 HB2 0.42 0.28 0.18 -0.04 1.64 2.48 1xc5A15 LEU 468 HB3 0.70 0.05 0.07 -0.04 1.64 2.41 1xc5A15 LEU 468 HG 0.52 -0.05 0.12 -0.04 1.64 2.18 1xc5A15 LEU 468 HD13 0.26 -0.01 0.02 -0.04 0.93 1.15 1xc5A15 LEU 468 HD23 0.22 0.02 0.13 -0.04 0.89 1.23 1xc5A15 TYR 469 H -0.01 0.44 -0.48 -0.55 8.29 7.69 1xc5A15 TYR 469 HA -0.82 0.22 0.89 -0.75 4.56 4.10 1xc5A15 TYR 469 HB2 -2.74 -0.04 0.08 -0.04 3.06 0.33 1xc5A15 TYR 469 HB3 -3.66 0.03 -0.03 -0.04 2.98 -0.72 1xc5A15 TYR 469 HD2 -0.11 0.01 -0.21 -0.04 7.15 6.80 1xc5A15 TYR 469 HE2 0.25 -0.08 -0.13 -0.04 6.85 6.86 1xc5A15 TYR 470 H 0.27 0.25 -0.05 -0.55 8.29 8.20 1xc5A15 TYR 470 HA -0.25 0.20 0.86 -0.75 4.56 4.62 1xc5A15 TYR 470 HB2 -0.16 0.04 0.09 -0.04 3.06 2.99 1xc5A15 TYR 470 HB3 0.15 0.03 0.11 -0.04 2.98 3.24 1xc5A15 TYR 470 HD2 -0.05 0.13 0.11 -0.04 7.15 7.29 1xc5A15 TYR 470 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.83 1xc5A15 TYR 471 H 0.14 0.40 0.09 -0.55 8.29 8.37 1xc5A15 TYR 471 HA -0.56 0.04 0.65 -0.75 4.56 3.93 1xc5A15 TYR 471 HB2 -0.07 0.03 0.16 -0.04 3.06 3.15 1xc5A15 TYR 471 HB3 0.13 0.08 0.15 -0.04 2.98 3.29 1xc5A15 TYR 471 HD2 0.10 0.10 -0.05 -0.04 7.15 7.26 1xc5A15 TYR 471 HE2 0.10 -0.00 -0.02 -0.04 6.85 6.89 1xc5A15 LEU 472 H -0.40 0.04 -0.71 -0.55 8.37 6.75 1xc5A15 LEU 472 HA -0.13 0.25 0.76 -0.75 4.35 4.47 1xc5A15 LEU 472 HB2 -0.29 0.05 -0.10 -0.04 1.64 1.25 1xc5A15 LEU 472 HB3 -0.15 0.04 0.05 -0.04 1.64 1.54 1xc5A15 LEU 472 HG -0.65 0.03 -0.22 -0.04 1.64 0.77 1xc5A15 LEU 472 HD13 -1.29 -0.06 -0.21 -0.04 0.93 -0.67 1xc5A15 LEU 472 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1xc5A15 THR 473 H -0.23 -0.01 -0.33 -0.55 8.28 7.16 1xc5A15 THR 473 HA -0.11 0.26 0.83 -0.75 4.39 4.62 1xc5A15 THR 473 HB -0.29 0.06 0.03 -0.04 4.32 4.08 1xc5A15 THR 473 HG23 -0.21 0.05 0.18 -0.04 1.22 1.20 1xc5A15 LYS 474 H -0.18 0.19 0.09 -0.55 8.42 7.96 1xc5A15 LYS 474 HA 0.05 0.14 1.06 -0.75 4.32 4.82 1xc5A15 LYS 474 HB2 -0.39 0.06 0.09 -0.04 1.87 1.59 1xc5A15 LYS 474 HB3 -0.35 -0.05 0.12 -0.04 1.79 1.47 1xc5A15 LYS 474 HG2 -1.01 0.13 -0.00 -0.04 1.46 0.54 1xc5A15 LYS 474 HG3 -0.12 -0.16 -0.15 -0.04 1.46 1.00 1xc5A15 LYS 474 HD2 -0.17 -0.07 0.08 -0.04 1.69 1.50 1xc5A15 LYS 474 HD3 -0.63 0.06 0.07 -0.04 1.68 1.14 1xc5A15 LYS 474 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.99 1xc5A15 LYS 474 HE3 -0.35 0.02 0.01 -0.04 2.99 2.63 1xc5A15 LYS 475 H -0.24 0.12 0.12 -0.55 8.42 7.86 1xc5A15 LYS 475 HA -0.11 0.08 0.38 -0.75 4.32 3.93 1xc5A15 LYS 475 HB2 -0.12 -0.20 0.30 -0.04 1.87 1.81 1xc5A15 LYS 475 HB3 0.02 0.22 0.06 -0.04 1.79 2.06 1xc5A15 LYS 475 HG2 -0.02 0.03 0.12 -0.04 1.46 1.54 1xc5A15 LYS 475 HG3 -0.08 -0.05 0.10 -0.04 1.46 1.39 1xc5A15 LYS 475 HD2 0.09 0.08 0.10 -0.04 1.69 1.93 1xc5A15 LYS 475 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1xc5A15 LYS 475 HE2 -0.00 -0.07 0.07 -0.04 2.99 2.95 1xc5A15 LYS 475 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1xc5A15 ASN 476 H -0.05 -0.16 -0.81 -0.55 8.53 6.97 1xc5A15 ASN 476 HA -0.01 0.24 0.80 -0.75 4.76 5.03 1xc5A15 ASN 476 HB2 0.01 0.01 -0.15 -0.04 2.88 2.70 1xc5A15 ASN 476 HB3 -0.02 0.06 -0.17 -0.04 2.79 2.61 1xc5A15 ASN 476 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1xc5A15 ASN 476 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 1xc5A15 GLU 477 H -0.01 -0.20 -0.48 -0.55 8.60 7.36 1xc5A15 GLU 477 HA -0.00 0.21 0.88 -0.75 4.29 4.63 1xc5A15 GLU 477 HB2 -0.01 -0.10 -0.19 -0.04 2.09 1.75 1xc5A15 GLU 477 HB3 0.11 0.09 -0.02 -0.04 1.99 2.14 1xc5A15 GLU 477 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 1xc5A15 GLU 477 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.20 1xc5A15 ASN 478 H 0.02 0.07 0.23 -0.55 8.53 8.30 1xc5A15 ASN 478 HA -0.05 -0.07 0.40 -0.75 4.76 4.29 1xc5A15 ASN 478 HB2 -0.02 0.01 -0.19 -0.04 2.88 2.64 1xc5A15 ASN 478 HB3 0.01 0.23 0.18 -0.04 2.79 3.16 1xc5A15 ASN 478 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 1xc5A15 ASN 478 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 1xc5A15 TYR 479 H -0.17 0.08 0.07 -0.55 8.29 7.72 1xc5A15 TYR 479 HA -0.03 0.17 0.75 -0.75 4.56 4.69 1xc5A15 TYR 479 HB2 -0.04 0.01 0.00 -0.04 3.06 2.99 1xc5A15 TYR 479 HB3 -0.06 0.11 -0.28 -0.04 2.98 2.71 1xc5A15 TYR 479 HD2 -0.07 0.02 -0.06 -0.04 7.15 7.00 1xc5A15 TYR 479 HE2 -0.14 -0.11 -0.31 -0.04 6.85 6.25 1xc5A15 LYS 480 H 0.01 0.33 -0.00 -0.55 8.42 8.20 1xc5A15 LYS 480 HA -0.09 0.20 0.52 -0.75 4.32 4.20 1xc5A15 LYS 480 HB2 -0.14 0.03 -0.24 -0.04 1.87 1.48 1xc5A15 LYS 480 HB3 -0.05 0.02 -0.03 -0.04 1.79 1.69 1xc5A15 LYS 480 HG2 -0.03 -0.00 -0.01 -0.04 1.46 1.38 1xc5A15 LYS 480 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1xc5A15 LYS 480 HD2 -0.10 0.07 0.09 -0.04 1.69 1.72 1xc5A15 LYS 480 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 1xc5A15 LYS 480 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 1xc5A15 LYS 480 HE3 0.02 0.00 0.01 -0.04 2.99 2.98