============================================================================= 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 -2.046 -9.498 8.073 -99.200 -91.000 TRP 20 1.040 -0.744 -3.058 -6.010 -99.200 -91.000 TRP6 20 1.020 0.555 -2.081 -4.302 -99.200 -91.000 PHE 28 1.000 -2.932 -2.028 -0.710 -99.200 -91.000 PHE 32 1.000 -0.332 8.415 -1.874 -99.200 -91.000 HIS 35 0.900 -1.606 8.354 6.557 -99.200 -91.000 PHE 39 1.000 3.197 5.700 -2.961 -99.200 -91.000 PHE 45 1.000 -0.804 0.100 5.323 -99.200 -91.000 TYR 57 0.840 -1.814 2.067 -4.390 -99.200 -91.000 TYR 58 0.840 0.618 6.692 -10.341 -99.200 -91.000 TYR 59 0.840 2.830 2.120 -13.365 -99.200 -91.000 TYR 67 0.840 -8.277 4.230 -9.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A7 ASN 413 H 0.00 0.06 0.09 -0.55 8.53 8.13 1xc5A7 ASN 413 HA 0.00 0.00 0.14 -0.75 4.76 4.16 1xc5A7 ASN 413 HB2 0.01 -0.08 0.01 -0.04 2.88 2.77 1xc5A7 ASN 413 HB3 0.00 -0.08 0.10 -0.04 2.79 2.77 1xc5A7 ASN 413 HD21 0.00 -0.00 0.04 -0.04 7.03 7.02 1xc5A7 ASN 413 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1xc5A7 GLY 414 H 0.00 0.14 0.00 -0.55 8.43 8.03 1xc5A7 GLY 414 HA2 0.00 0.22 0.78 -0.51 4.01 4.51 1xc5A7 GLY 414 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1xc5A7 LEU 415 H 0.01 0.05 -0.48 -0.55 8.37 7.40 1xc5A7 LEU 415 HA 0.01 -0.02 0.32 -0.75 4.35 3.90 1xc5A7 LEU 415 HB2 0.01 -0.02 -0.30 -0.04 1.64 1.28 1xc5A7 LEU 415 HB3 0.01 0.11 0.24 -0.04 1.64 1.97 1xc5A7 LEU 415 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1xc5A7 LEU 415 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1xc5A7 LEU 415 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1xc5A7 MET 416 H 0.01 0.19 0.09 -0.55 8.47 8.21 1xc5A7 MET 416 HA 0.01 0.12 0.68 -0.75 4.52 4.58 1xc5A7 MET 416 HB2 0.01 0.05 -0.31 -0.04 2.15 1.86 1xc5A7 MET 416 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.94 1xc5A7 MET 416 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 1xc5A7 MET 416 HG3 0.01 -0.03 0.07 -0.04 2.56 2.57 1xc5A7 MET 416 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1xc5A7 ALA 417 H 0.02 0.10 0.11 -0.55 8.40 8.08 1xc5A7 ALA 417 HA 0.03 0.04 0.36 -0.75 4.34 4.02 1xc5A7 ALA 417 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1xc5A7 ASP 418 H 0.04 0.07 -0.01 -0.55 8.40 7.96 1xc5A7 ASP 418 HA 0.03 0.09 0.40 -0.75 4.63 4.40 1xc5A7 ASP 418 HB2 0.02 0.24 -0.28 -0.04 2.71 2.65 1xc5A7 ASP 418 HB3 0.03 -0.08 0.07 -0.04 2.70 2.67 1xc5A7 PRO 419 HA 0.12 -0.00 0.46 -0.51 4.44 4.51 1xc5A7 PRO 419 HB2 0.06 -0.01 0.11 -0.04 2.28 2.40 1xc5A7 PRO 419 HB3 0.07 0.11 0.10 -0.04 2.02 2.26 1xc5A7 PRO 419 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1xc5A7 PRO 419 HG3 0.05 0.11 0.11 -0.04 2.03 2.26 1xc5A7 PRO 419 HD2 0.03 0.13 0.14 -0.04 3.68 3.94 1xc5A7 PRO 419 HD3 0.04 0.05 0.09 -0.04 3.65 3.78 1xc5A7 MET 420 H 0.18 0.10 0.21 -0.55 8.47 8.42 1xc5A7 MET 420 HA 0.09 0.20 0.93 -0.75 4.52 4.98 1xc5A7 MET 420 HB2 0.11 0.02 0.22 -0.04 2.15 2.45 1xc5A7 MET 420 HB3 0.13 -0.07 0.13 -0.04 2.03 2.18 1xc5A7 MET 420 HG2 -0.03 -0.02 0.04 -0.04 2.63 2.58 1xc5A7 MET 420 HG3 0.03 0.19 -0.21 -0.04 2.56 2.53 1xc5A7 MET 420 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.02 1xc5A7 LYS 421 H 0.25 0.15 0.18 -0.55 8.42 8.44 1xc5A7 LYS 421 HA 0.42 -0.08 0.42 -0.75 4.32 4.33 1xc5A7 LYS 421 HB2 0.14 0.04 0.17 -0.04 1.87 2.18 1xc5A7 LYS 421 HB3 0.47 0.02 0.13 -0.04 1.79 2.37 1xc5A7 LYS 421 HG2 0.11 -0.01 0.03 -0.04 1.46 1.55 1xc5A7 LYS 421 HG3 0.12 0.03 0.01 -0.04 1.46 1.57 1xc5A7 LYS 421 HD2 0.62 0.04 -0.35 -0.04 1.69 1.95 1xc5A7 LYS 421 HD3 0.13 -0.14 -0.28 -0.04 1.68 1.35 1xc5A7 LYS 421 HE2 0.25 0.04 -0.01 -0.04 2.99 3.23 1xc5A7 LYS 421 HE3 0.82 -0.01 -0.07 -0.04 2.99 3.69 1xc5A7 VAL 422 H -0.11 -0.01 0.35 -0.55 8.24 7.91 1xc5A7 VAL 422 HA 0.01 -0.01 0.45 -0.75 4.13 3.83 1xc5A7 VAL 422 HB 0.13 0.57 -0.06 -0.04 2.12 2.72 1xc5A7 VAL 422 HG13 0.15 0.09 -0.13 -0.04 0.97 1.04 1xc5A7 VAL 422 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 1xc5A7 TYR 423 H 0.50 0.48 0.26 -0.55 8.29 8.98 1xc5A7 TYR 423 HA 0.01 0.11 0.38 -0.75 4.56 4.30 1xc5A7 TYR 423 HB2 0.02 0.06 0.06 -0.04 3.06 3.15 1xc5A7 TYR 423 HB3 0.02 0.11 0.17 -0.04 2.98 3.24 1xc5A7 TYR 423 HD2 0.04 0.28 0.10 -0.04 7.15 7.53 1xc5A7 TYR 423 HE2 0.05 0.00 -0.25 -0.04 6.85 6.61 1xc5A7 LYS 424 H -0.87 -0.14 -0.50 -0.55 8.42 6.36 1xc5A7 LYS 424 HA -0.11 0.25 0.82 -0.75 4.32 4.53 1xc5A7 LYS 424 HB2 -0.45 -0.07 0.01 -0.04 1.87 1.32 1xc5A7 LYS 424 HB3 -0.13 0.05 0.00 -0.04 1.79 1.66 1xc5A7 LYS 424 HG2 -0.08 -0.03 -0.18 -0.04 1.46 1.13 1xc5A7 LYS 424 HG3 -0.14 0.01 -0.03 -0.04 1.46 1.26 1xc5A7 LYS 424 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 1xc5A7 LYS 424 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1xc5A7 LYS 424 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 1xc5A7 LYS 424 HE3 0.09 0.01 -0.09 -0.04 2.99 2.96 1xc5A7 ASP 425 H -0.21 -0.12 -0.13 -0.55 8.40 7.39 1xc5A7 ASP 425 HA -0.05 0.05 0.32 -0.75 4.63 4.19 1xc5A7 ASP 425 HB2 0.05 -0.07 0.03 -0.04 2.71 2.69 1xc5A7 ASP 425 HB3 -0.10 0.09 0.08 -0.04 2.70 2.72 1xc5A7 ARG 426 H -0.11 0.40 -0.58 -0.55 8.46 7.62 1xc5A7 ARG 426 HA -0.15 0.01 0.30 -0.75 4.34 3.74 1xc5A7 ARG 426 HB2 -0.06 0.15 -0.02 -0.04 1.90 1.93 1xc5A7 ARG 426 HB3 -0.07 0.03 -0.09 -0.04 1.80 1.63 1xc5A7 ARG 426 HG2 -0.08 -0.02 0.06 -0.04 1.67 1.59 1xc5A7 ARG 426 HG3 -0.05 -0.03 -0.02 -0.04 1.67 1.53 1xc5A7 ARG 426 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1xc5A7 ARG 426 HD3 -0.02 0.05 0.01 -0.04 3.22 3.22 1xc5A7 GLN 427 H -0.12 0.40 -0.61 -0.55 8.47 7.59 1xc5A7 GLN 427 HA -0.13 0.15 0.71 -0.75 4.36 4.34 1xc5A7 GLN 427 HB2 -0.06 0.02 0.13 -0.04 2.15 2.20 1xc5A7 GLN 427 HB3 -0.06 -0.00 0.14 -0.04 2.02 2.06 1xc5A7 GLN 427 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 1xc5A7 GLN 427 HG3 -0.06 -0.02 -0.16 -0.04 2.39 2.11 1xc5A7 GLN 427 HE21 -0.06 -0.09 -0.08 -0.04 6.97 6.70 1xc5A7 GLN 427 HE22 -0.06 0.04 0.15 -0.04 7.69 7.78 1xc5A7 VAL 428 H -0.32 0.34 -0.47 -0.55 8.24 7.23 1xc5A7 VAL 428 HA -0.35 0.50 0.68 -0.75 4.13 4.20 1xc5A7 VAL 428 HB -0.65 0.18 0.09 -0.04 2.12 1.70 1xc5A7 VAL 428 HG13 -0.92 -0.07 -0.11 -0.04 0.97 -0.17 1xc5A7 VAL 428 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.87 1xc5A7 MET 429 H -0.55 0.21 0.00 -0.55 8.47 7.59 1xc5A7 MET 429 HA -0.87 0.04 0.28 -0.75 4.52 3.21 1xc5A7 MET 429 HB2 -0.22 0.02 0.07 -0.04 2.15 1.97 1xc5A7 MET 429 HB3 -0.34 0.04 0.08 -0.04 2.03 1.77 1xc5A7 MET 429 HG2 -0.22 0.24 0.10 -0.04 2.63 2.71 1xc5A7 MET 429 HG3 -0.21 -0.04 -0.16 -0.04 2.56 2.10 1xc5A7 MET 429 HE3 -0.11 0.00 0.05 -0.04 2.10 2.00 1xc5A7 ASN 430 H -0.33 0.00 -0.91 -0.55 8.53 6.74 1xc5A7 ASN 430 HA -0.06 0.21 0.79 -0.75 4.76 4.95 1xc5A7 ASN 430 HB2 -0.11 -0.02 -0.07 -0.04 2.88 2.63 1xc5A7 ASN 430 HB3 -0.05 0.01 0.13 -0.04 2.79 2.84 1xc5A7 ASN 430 HD21 -0.01 0.02 0.09 -0.04 7.03 7.08 1xc5A7 ASN 430 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.66 1xc5A7 MET 431 H -0.41 0.78 -0.30 -0.55 8.47 7.99 1xc5A7 MET 431 HA 0.10 0.01 0.30 -0.75 4.52 4.17 1xc5A7 MET 431 HB2 -0.06 -0.02 -0.39 -0.04 2.15 1.64 1xc5A7 MET 431 HB3 0.01 -0.09 0.14 -0.04 2.03 2.04 1xc5A7 MET 431 HG2 0.04 -0.05 0.16 -0.04 2.63 2.74 1xc5A7 MET 431 HG3 -0.00 0.15 0.17 -0.04 2.56 2.84 1xc5A7 MET 431 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1xc5A7 TRP 432 H 0.61 0.21 0.07 -0.55 7.97 8.30 1xc5A7 TRP 432 HA 0.19 0.06 0.82 -0.75 4.62 4.93 1xc5A7 TRP 432 HB2 0.30 0.02 0.19 -0.04 3.23 3.70 1xc5A7 TRP 432 HB3 0.58 -0.08 0.03 -0.04 3.23 3.73 1xc5A7 TRP 432 HD1 0.04 -0.05 0.06 -0.04 7.22 7.23 1xc5A7 TRP 432 HE1 -0.02 0.12 -0.25 -0.04 10.20 10.01 1xc5A7 TRP 432 HE3 -1.56 -0.09 -0.09 -0.04 7.59 5.81 1xc5A7 TRP 432 HZ2 -0.11 0.13 -0.06 -0.04 7.44 7.36 1xc5A7 TRP 432 HZ3 -0.91 -0.04 -0.08 -0.04 7.13 6.07 1xc5A7 TRP 432 HH2 -0.38 -0.04 -0.07 -0.04 7.19 6.65 1xc5A7 SER 433 H 0.25 0.29 0.23 -0.55 8.46 8.68 1xc5A7 SER 433 HA 0.13 0.18 0.41 -0.75 4.49 4.46 1xc5A7 SER 433 HB2 0.10 0.22 0.18 -0.04 3.95 4.41 1xc5A7 SER 433 HB3 0.10 -0.29 0.09 -0.04 3.93 3.79 1xc5A7 GLU 434 H 0.07 0.24 0.19 -0.55 8.60 8.55 1xc5A7 GLU 434 HA 0.03 0.14 0.36 -0.75 4.29 4.06 1xc5A7 GLU 434 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1xc5A7 GLU 434 HB3 -0.03 0.07 0.07 -0.04 1.99 2.07 1xc5A7 GLU 434 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 1xc5A7 GLU 434 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 1xc5A7 GLN 435 H 0.04 0.01 -0.43 -0.55 8.47 7.55 1xc5A7 GLN 435 HA -0.01 0.20 0.57 -0.75 4.36 4.37 1xc5A7 GLN 435 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 1xc5A7 GLN 435 HB3 0.02 0.00 -0.05 -0.04 2.02 1.95 1xc5A7 GLN 435 HG2 0.01 0.02 -0.03 -0.04 2.40 2.35 1xc5A7 GLN 435 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 1xc5A7 GLN 435 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1xc5A7 GLN 435 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1xc5A7 GLU 436 H 0.10 0.04 -0.24 -0.55 8.60 7.95 1xc5A7 GLU 436 HA -0.02 0.11 0.53 -0.75 4.29 4.16 1xc5A7 GLU 436 HB2 0.24 -0.09 0.24 -0.04 2.09 2.44 1xc5A7 GLU 436 HB3 0.76 0.02 0.07 -0.04 1.99 2.81 1xc5A7 GLU 436 HG2 0.20 0.13 0.03 -0.04 2.34 2.66 1xc5A7 GLU 436 HG3 0.49 -0.04 0.01 -0.04 2.34 2.76 1xc5A7 LYS 437 H 0.21 1.05 -0.06 -0.55 8.42 9.07 1xc5A7 LYS 437 HA 0.24 -0.05 0.34 -0.75 4.32 4.09 1xc5A7 LYS 437 HB2 0.27 0.17 -0.07 -0.04 1.87 2.20 1xc5A7 LYS 437 HB3 0.09 0.09 -0.11 -0.04 1.79 1.82 1xc5A7 LYS 437 HG2 0.28 -0.14 0.08 -0.04 1.46 1.63 1xc5A7 LYS 437 HG3 0.33 0.02 0.05 -0.04 1.46 1.81 1xc5A7 LYS 437 HD2 -0.35 0.13 0.07 -0.04 1.69 1.49 1xc5A7 LYS 437 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 1xc5A7 LYS 437 HE2 0.04 -0.10 -0.08 -0.04 2.99 2.81 1xc5A7 LYS 437 HE3 0.12 0.04 -0.02 -0.04 2.99 3.09 1xc5A7 GLU 438 H -0.12 0.10 -1.32 -0.55 8.60 6.70 1xc5A7 GLU 438 HA -0.04 0.06 0.31 -0.75 4.29 3.87 1xc5A7 GLU 438 HB2 -0.05 0.05 0.13 -0.04 2.09 2.18 1xc5A7 GLU 438 HB3 -0.08 0.12 0.01 -0.04 1.99 2.00 1xc5A7 GLU 438 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 1xc5A7 GLU 438 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 1xc5A7 THR 439 H -0.48 0.68 -0.27 -0.55 8.28 7.66 1xc5A7 THR 439 HA -0.08 0.18 0.79 -0.75 4.39 4.52 1xc5A7 THR 439 HB -0.22 0.05 0.16 -0.04 4.32 4.27 1xc5A7 THR 439 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 1xc5A7 PHE 440 H -1.08 0.31 0.07 -0.55 8.34 7.09 1xc5A7 PHE 440 HA 0.53 0.05 0.55 -0.75 4.62 5.00 1xc5A7 PHE 440 HB2 -0.05 0.08 -0.07 -0.04 3.15 3.07 1xc5A7 PHE 440 HB3 0.13 0.01 0.05 -0.04 3.06 3.21 1xc5A7 PHE 440 HD2 0.55 0.03 -0.03 -0.04 7.28 7.79 1xc5A7 PHE 440 HE2 0.44 -0.04 -0.15 -0.04 7.38 7.58 1xc5A7 PHE 440 HZ 0.24 -0.09 -0.12 -0.04 7.32 7.31 1xc5A7 ARG 441 H 0.22 0.58 -0.05 -0.55 8.46 8.67 1xc5A7 ARG 441 HA 0.44 0.06 0.55 -0.75 4.34 4.63 1xc5A7 ARG 441 HB2 0.23 -0.08 0.13 -0.04 1.90 2.14 1xc5A7 ARG 441 HB3 0.11 0.06 -0.05 -0.04 1.80 1.88 1xc5A7 ARG 441 HG2 0.10 -0.05 0.09 -0.04 1.67 1.77 1xc5A7 ARG 441 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 1xc5A7 ARG 441 HD2 0.16 0.01 -0.05 -0.04 3.22 3.31 1xc5A7 ARG 441 HD3 0.05 0.00 -0.10 -0.04 3.22 3.13 1xc5A7 GLU 442 H 0.13 0.11 -0.63 -0.55 8.60 7.66 1xc5A7 GLU 442 HA 0.08 0.15 0.59 -0.75 4.29 4.35 1xc5A7 GLU 442 HB2 0.01 0.09 0.15 -0.04 2.09 2.31 1xc5A7 GLU 442 HB3 0.02 0.06 0.20 -0.04 1.99 2.23 1xc5A7 GLU 442 HG2 -0.00 -0.06 -0.16 -0.04 2.34 2.07 1xc5A7 GLU 442 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1xc5A7 LYS 443 H 0.22 0.39 -0.17 -0.55 8.42 8.31 1xc5A7 LYS 443 HA 0.05 0.15 0.53 -0.75 4.32 4.29 1xc5A7 LYS 443 HB2 0.47 0.15 0.23 -0.04 1.87 2.68 1xc5A7 LYS 443 HB3 0.54 -0.13 -0.02 -0.04 1.79 2.14 1xc5A7 LYS 443 HG2 -0.11 -0.04 0.02 -0.04 1.46 1.28 1xc5A7 LYS 443 HG3 0.19 -0.01 0.02 -0.04 1.46 1.63 1xc5A7 LYS 443 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1xc5A7 LYS 443 HD3 0.02 0.14 0.12 -0.04 1.68 1.93 1xc5A7 LYS 443 HE2 -0.59 -0.04 0.04 -0.04 2.99 2.35 1xc5A7 LYS 443 HE3 -0.27 -0.03 0.02 -0.04 2.99 2.66 1xc5A7 PHE 444 H 0.45 0.42 -0.19 -0.55 8.34 8.47 1xc5A7 PHE 444 HA 0.20 -0.04 0.45 -0.75 4.62 4.48 1xc5A7 PHE 444 HB2 0.26 -0.01 0.19 -0.04 3.15 3.55 1xc5A7 PHE 444 HB3 0.21 0.13 0.11 -0.04 3.06 3.47 1xc5A7 PHE 444 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 1xc5A7 PHE 444 HE2 -0.99 0.05 -0.00 -0.04 7.38 6.40 1xc5A7 PHE 444 HZ -0.47 0.07 0.02 -0.04 7.32 6.90 1xc5A7 MET 445 H 0.25 0.08 -0.82 -0.55 8.47 7.43 1xc5A7 MET 445 HA 0.15 0.05 0.42 -0.75 4.52 4.39 1xc5A7 MET 445 HB2 0.10 0.07 0.18 -0.04 2.15 2.47 1xc5A7 MET 445 HB3 0.05 -0.03 -0.02 -0.04 2.03 2.00 1xc5A7 MET 445 HG2 0.18 -0.10 -0.01 -0.04 2.63 2.65 1xc5A7 MET 445 HG3 0.10 0.05 0.05 -0.04 2.56 2.72 1xc5A7 MET 445 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 1xc5A7 GLN 446 H -0.00 0.03 -0.57 -0.55 8.47 7.38 1xc5A7 GLN 446 HA -0.14 0.02 0.44 -0.75 4.36 3.93 1xc5A7 GLN 446 HB2 -0.15 0.18 0.23 -0.04 2.15 2.37 1xc5A7 GLN 446 HB3 -0.70 0.03 0.18 -0.04 2.02 1.49 1xc5A7 GLN 446 HG2 -0.51 -0.05 -0.06 -0.04 2.40 1.74 1xc5A7 GLN 446 HG3 -0.19 0.01 0.09 -0.04 2.39 2.25 1xc5A7 GLN 446 HE21 -0.07 0.11 -0.01 -0.04 6.97 6.96 1xc5A7 GLN 446 HE22 -0.05 -0.05 -0.03 -0.04 7.69 7.51 1xc5A7 HIS 447 H -0.13 0.57 -0.22 -0.55 8.41 8.09 1xc5A7 HIS 447 HA -0.05 0.20 0.81 -0.75 4.63 4.84 1xc5A7 HIS 447 HB2 -0.10 -0.20 0.12 -0.04 3.26 3.05 1xc5A7 HIS 447 HB3 -0.07 -0.03 -0.02 -0.04 3.20 3.04 1xc5A7 HIS 447 HD2 0.00 0.08 -0.08 -0.04 6.97 6.93 1xc5A7 HIS 447 HE1 0.07 -0.03 -0.04 -0.04 7.75 7.70 1xc5A7 PRO 448 HA -0.09 0.03 0.30 -0.51 4.44 4.17 1xc5A7 PRO 448 HB2 -0.05 -0.00 0.16 -0.04 2.28 2.35 1xc5A7 PRO 448 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 1xc5A7 PRO 448 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 1xc5A7 PRO 448 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1xc5A7 PRO 448 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 1xc5A7 PRO 448 HD3 -0.05 0.39 -0.14 -0.04 3.65 3.81 1xc5A7 LYS 449 H -0.37 0.20 0.25 -0.55 8.42 7.94 1xc5A7 LYS 449 HA -1.00 -0.11 0.45 -0.75 4.32 2.91 1xc5A7 LYS 449 HB2 -0.10 0.04 -0.21 -0.04 1.87 1.55 1xc5A7 LYS 449 HB3 -0.11 -0.01 0.08 -0.04 1.79 1.71 1xc5A7 LYS 449 HG2 0.17 -0.02 0.07 -0.04 1.46 1.64 1xc5A7 LYS 449 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1xc5A7 LYS 449 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1xc5A7 LYS 449 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.62 1xc5A7 LYS 449 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1xc5A7 LYS 449 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1xc5A7 ASN 450 H -0.99 -0.02 0.13 -0.55 8.53 7.11 1xc5A7 ASN 450 HA -0.09 0.30 0.84 -0.75 4.76 5.06 1xc5A7 ASN 450 HB2 -0.05 -0.20 0.03 -0.04 2.88 2.62 1xc5A7 ASN 450 HB3 -0.10 0.28 -0.20 -0.04 2.79 2.72 1xc5A7 ASN 450 HD21 -0.12 -0.08 0.04 -0.04 7.03 6.83 1xc5A7 ASN 450 HD22 -0.03 0.06 0.01 -0.04 7.74 7.74 1xc5A7 PHE 451 H -0.09 0.17 0.19 -0.55 8.34 8.05 1xc5A7 PHE 451 HA 0.20 -0.00 0.35 -0.75 4.62 4.42 1xc5A7 PHE 451 HB2 0.15 0.17 -0.46 -0.04 3.15 2.96 1xc5A7 PHE 451 HB3 0.09 -0.05 0.18 -0.04 3.06 3.24 1xc5A7 PHE 451 HD2 0.25 -0.06 0.01 -0.04 7.28 7.44 1xc5A7 PHE 451 HE2 -0.10 0.00 -0.05 -0.04 7.38 7.19 1xc5A7 PHE 451 HZ -0.07 0.02 -0.35 -0.04 7.32 6.88 1xc5A7 GLY 452 H 0.07 -0.02 -0.87 -0.55 8.43 7.07 1xc5A7 GLY 452 HA2 0.04 0.20 0.61 -0.51 4.01 4.36 1xc5A7 GLY 452 HA3 0.02 0.13 0.19 -0.51 4.01 3.84 1xc5A7 LEU 453 H -0.02 0.05 -0.03 -0.55 8.37 7.82 1xc5A7 LEU 453 HA -0.02 0.19 0.41 -0.75 4.35 4.18 1xc5A7 LEU 453 HB2 -0.30 0.10 0.05 -0.04 1.64 1.44 1xc5A7 LEU 453 HB3 -0.31 -0.07 0.08 -0.04 1.64 1.29 1xc5A7 LEU 453 HG 0.01 -0.01 -0.07 -0.04 1.64 1.52 1xc5A7 LEU 453 HD13 -0.47 0.03 -0.05 -0.04 0.93 0.40 1xc5A7 LEU 453 HD23 0.29 -0.02 -0.26 -0.04 0.89 0.87 1xc5A7 ILE 454 H 0.16 0.05 -0.16 -0.55 8.25 7.75 1xc5A7 ILE 454 HA 0.38 0.09 0.36 -0.75 4.18 4.26 1xc5A7 ILE 454 HB 0.34 -0.09 0.05 -0.04 1.89 2.16 1xc5A7 ILE 454 HG12 0.57 0.18 0.15 -0.04 1.49 2.35 1xc5A7 ILE 454 HG13 0.69 0.02 0.02 -0.04 1.21 1.89 1xc5A7 ILE 454 HG23 0.05 0.03 -0.08 -0.04 0.93 0.88 1xc5A7 ILE 454 HD13 0.43 -0.03 -0.27 -0.04 0.88 0.97 1xc5A7 ALA 455 H 0.04 0.07 -0.56 -0.55 8.40 7.39 1xc5A7 ALA 455 HA -0.18 0.26 0.18 -0.75 4.34 3.85 1xc5A7 ALA 455 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 1xc5A7 SER 456 H -0.03 0.07 -1.46 -0.55 8.46 6.49 1xc5A7 SER 456 HA -0.01 0.10 0.70 -0.75 4.49 4.52 1xc5A7 SER 456 HB2 0.02 0.08 0.30 -0.04 3.95 4.31 1xc5A7 SER 456 HB3 0.06 -0.10 -0.00 -0.04 3.93 3.85 1xc5A7 PHE 457 H 0.03 0.43 0.15 -0.55 8.34 8.40 1xc5A7 PHE 457 HA 0.06 0.03 0.68 -0.75 4.62 4.63 1xc5A7 PHE 457 HB2 0.09 -0.11 0.14 -0.04 3.15 3.23 1xc5A7 PHE 457 HB3 0.08 0.02 0.10 -0.04 3.06 3.21 1xc5A7 PHE 457 HD2 0.13 0.06 -0.16 -0.04 7.28 7.27 1xc5A7 PHE 457 HE2 0.24 -0.09 -0.04 -0.04 7.38 7.45 1xc5A7 PHE 457 HZ 0.37 -0.13 -0.36 -0.04 7.32 7.16 1xc5A7 LEU 458 H -0.81 0.69 -0.00 -0.55 8.37 7.70 1xc5A7 LEU 458 HA -0.07 0.31 0.99 -0.75 4.35 4.82 1xc5A7 LEU 458 HB2 -0.24 -0.12 0.15 -0.04 1.64 1.39 1xc5A7 LEU 458 HB3 -0.19 0.02 0.01 -0.04 1.64 1.43 1xc5A7 LEU 458 HG -1.88 0.09 0.04 -0.04 1.64 -0.15 1xc5A7 LEU 458 HD13 -0.31 -0.05 -0.32 -0.04 0.93 0.20 1xc5A7 LEU 458 HD23 0.08 -0.04 -0.06 -0.04 0.89 0.83 1xc5A7 GLU 459 H -0.07 0.27 -0.75 -0.55 8.60 7.51 1xc5A7 GLU 459 HA -0.08 0.44 0.26 -0.75 4.29 4.16 1xc5A7 GLU 459 HB2 -0.02 -0.10 -0.05 -0.04 2.09 1.87 1xc5A7 GLU 459 HB3 -0.04 -0.02 -0.08 -0.04 1.99 1.82 1xc5A7 GLU 459 HG2 -0.02 0.04 0.08 -0.04 2.34 2.41 1xc5A7 GLU 459 HG3 -0.00 0.17 -0.05 -0.04 2.34 2.42 1xc5A7 ARG 460 H -0.09 -0.01 -0.59 -0.55 8.46 7.22 1xc5A7 ARG 460 HA -0.09 0.01 0.27 -0.75 4.34 3.78 1xc5A7 ARG 460 HB2 -0.14 -0.06 -0.09 -0.04 1.90 1.58 1xc5A7 ARG 460 HB3 -0.19 -0.01 -0.12 -0.04 1.80 1.45 1xc5A7 ARG 460 HG2 -0.09 -0.04 -0.07 -0.04 1.67 1.43 1xc5A7 ARG 460 HG3 -0.09 0.04 0.02 -0.04 1.67 1.59 1xc5A7 ARG 460 HD2 -0.05 0.01 -0.11 -0.04 3.22 3.03 1xc5A7 ARG 460 HD3 -0.03 -0.05 -0.12 -0.04 3.22 2.97 1xc5A7 LYS 461 H -0.18 0.95 -0.42 -0.55 8.42 8.22 1xc5A7 LYS 461 HA -0.14 0.06 0.88 -0.75 4.32 4.37 1xc5A7 LYS 461 HB2 -0.13 -0.06 -0.03 -0.04 1.87 1.61 1xc5A7 LYS 461 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 1xc5A7 LYS 461 HG2 -0.29 0.08 -0.06 -0.04 1.46 1.15 1xc5A7 LYS 461 HG3 -0.31 -0.09 -0.05 -0.04 1.46 0.97 1xc5A7 LYS 461 HD2 -1.03 -0.07 -0.16 -0.04 1.69 0.39 1xc5A7 LYS 461 HD3 -1.10 0.05 -0.18 -0.04 1.68 0.41 1xc5A7 LYS 461 HE2 -0.64 -0.10 -0.11 -0.04 2.99 2.10 1xc5A7 LYS 461 HE3 -0.35 0.07 -0.72 -0.04 2.99 1.96 1xc5A7 THR 462 H -0.09 0.11 0.10 -0.55 8.28 7.85 1xc5A7 THR 462 HA -0.10 0.28 0.57 -0.75 4.39 4.38 1xc5A7 THR 462 HB -0.07 -0.27 0.04 -0.04 4.32 3.98 1xc5A7 THR 462 HG23 -0.05 0.02 0.10 -0.04 1.22 1.25 1xc5A7 VAL 463 H -0.09 0.22 0.20 -0.55 8.24 8.01 1xc5A7 VAL 463 HA -0.45 0.14 0.50 -0.75 4.13 3.57 1xc5A7 VAL 463 HB -0.01 -0.08 0.19 -0.04 2.12 2.18 1xc5A7 VAL 463 HG13 0.21 0.02 -0.08 -0.04 0.97 1.08 1xc5A7 VAL 463 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 1xc5A7 ALA 464 H -0.05 0.15 0.03 -0.55 8.40 7.97 1xc5A7 ALA 464 HA 0.04 0.14 0.46 -0.75 4.34 4.22 1xc5A7 ALA 464 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1xc5A7 GLU 465 H -0.10 -0.03 -0.68 -0.55 8.60 7.24 1xc5A7 GLU 465 HA 0.04 0.19 0.62 -0.75 4.29 4.39 1xc5A7 GLU 465 HB2 -0.02 0.02 0.06 -0.04 2.09 2.10 1xc5A7 GLU 465 HB3 -0.06 -0.13 0.11 -0.04 1.99 1.88 1xc5A7 GLU 465 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1xc5A7 GLU 465 HG3 0.05 0.03 0.14 -0.04 2.34 2.52 1xc5A7 CYS 466 H -0.31 0.49 -0.22 -0.55 8.50 7.91 1xc5A7 CYS 466 HA 0.11 0.06 0.42 -0.75 4.58 4.42 1xc5A7 CYS 466 HB2 -0.55 0.27 0.01 -0.04 2.97 2.65 1xc5A7 CYS 466 HB3 -1.92 0.04 0.05 -0.04 2.97 1.11 1xc5A7 VAL 467 H -0.09 0.26 -0.50 -0.55 8.24 7.36 1xc5A7 VAL 467 HA 0.53 0.02 0.35 -0.75 4.13 4.28 1xc5A7 VAL 467 HB 0.24 0.19 -0.00 -0.04 2.12 2.51 1xc5A7 VAL 467 HG13 0.49 -0.02 0.02 -0.04 0.97 1.41 1xc5A7 VAL 467 HG23 0.27 0.04 0.08 -0.04 0.95 1.30 1xc5A7 LEU 468 H 0.18 0.36 -0.76 -0.55 8.37 7.60 1xc5A7 LEU 468 HA 0.06 0.03 0.38 -0.75 4.35 4.06 1xc5A7 LEU 468 HB2 0.27 0.31 0.15 -0.04 1.64 2.33 1xc5A7 LEU 468 HB3 0.39 0.04 0.02 -0.04 1.64 2.05 1xc5A7 LEU 468 HG 0.08 -0.06 0.09 -0.04 1.64 1.72 1xc5A7 LEU 468 HD13 0.23 0.00 0.04 -0.04 0.93 1.15 1xc5A7 LEU 468 HD23 0.13 0.02 0.08 -0.04 0.89 1.08 1xc5A7 TYR 469 H -0.12 0.61 -0.53 -0.55 8.29 7.70 1xc5A7 TYR 469 HA -0.86 0.16 0.90 -0.75 4.56 4.01 1xc5A7 TYR 469 HB2 -2.84 -0.06 0.11 -0.04 3.06 0.23 1xc5A7 TYR 469 HB3 -3.76 0.07 0.03 -0.04 2.98 -0.72 1xc5A7 TYR 469 HD2 -0.15 0.02 -0.08 -0.04 7.15 6.90 1xc5A7 TYR 469 HE2 0.10 -0.07 -0.13 -0.04 6.85 6.71 1xc5A7 TYR 470 H 0.04 0.44 -0.08 -0.55 8.29 8.14 1xc5A7 TYR 470 HA -0.52 0.23 0.94 -0.75 4.56 4.46 1xc5A7 TYR 470 HB2 -0.28 0.04 0.08 -0.04 3.06 2.86 1xc5A7 TYR 470 HB3 0.02 -0.01 0.10 -0.04 2.98 3.06 1xc5A7 TYR 470 HD2 -0.00 0.06 0.06 -0.04 7.15 7.22 1xc5A7 TYR 470 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.78 1xc5A7 TYR 471 H -0.49 0.39 0.16 -0.55 8.29 7.80 1xc5A7 TYR 471 HA -0.71 0.17 0.66 -0.75 4.56 3.92 1xc5A7 TYR 471 HB2 -0.47 0.03 0.11 -0.04 3.06 2.69 1xc5A7 TYR 471 HB3 -1.37 0.01 0.08 -0.04 2.98 1.65 1xc5A7 TYR 471 HD2 -0.15 0.10 0.00 -0.04 7.15 7.06 1xc5A7 TYR 471 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.67 1xc5A7 LEU 472 H -0.51 -0.02 -0.50 -0.55 8.37 6.80 1xc5A7 LEU 472 HA -0.34 0.24 0.80 -0.75 4.35 4.30 1xc5A7 LEU 472 HB2 -0.29 0.12 0.12 -0.04 1.64 1.55 1xc5A7 LEU 472 HB3 -0.15 -0.01 0.00 -0.04 1.64 1.45 1xc5A7 LEU 472 HG -0.47 -0.01 -0.00 -0.04 1.64 1.11 1xc5A7 LEU 472 HD13 -1.64 -0.08 -0.12 -0.04 0.93 -0.95 1xc5A7 LEU 472 HD23 -0.05 -0.03 0.08 -0.04 0.89 0.85 1xc5A7 THR 473 H -0.27 0.06 -0.31 -0.55 8.28 7.20 1xc5A7 THR 473 HA 0.01 0.12 0.40 -0.75 4.39 4.17 1xc5A7 THR 473 HB 0.26 -0.03 0.06 -0.04 4.32 4.57 1xc5A7 THR 473 HG23 -0.16 -0.02 0.10 -0.04 1.22 1.10 1xc5A7 LYS 474 H -0.22 0.18 -0.49 -0.55 8.42 7.33 1xc5A7 LYS 474 HA 0.07 0.01 0.78 -0.75 4.32 4.43 1xc5A7 LYS 474 HB2 -0.16 -0.22 0.22 -0.04 1.87 1.67 1xc5A7 LYS 474 HB3 -0.53 0.23 0.11 -0.04 1.79 1.56 1xc5A7 LYS 474 HG2 -0.29 -0.06 0.00 -0.04 1.46 1.08 1xc5A7 LYS 474 HG3 -0.15 -0.01 -0.15 -0.04 1.46 1.11 1xc5A7 LYS 474 HD2 -0.27 0.11 0.04 -0.04 1.69 1.53 1xc5A7 LYS 474 HD3 -0.36 -0.09 -0.09 -0.04 1.68 1.09 1xc5A7 LYS 474 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 1xc5A7 LYS 474 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 1xc5A7 LYS 475 H -0.09 0.28 -0.84 -0.55 8.42 7.22 1xc5A7 LYS 475 HA -0.03 0.13 0.60 -0.75 4.32 4.26 1xc5A7 LYS 475 HB2 -0.11 0.16 0.22 -0.04 1.87 2.10 1xc5A7 LYS 475 HB3 -0.05 0.02 0.23 -0.04 1.79 1.95 1xc5A7 LYS 475 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 1xc5A7 LYS 475 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 1xc5A7 LYS 475 HD2 0.00 -0.02 0.08 -0.04 1.69 1.71 1xc5A7 LYS 475 HD3 -0.01 0.01 0.16 -0.04 1.68 1.80 1xc5A7 LYS 475 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1xc5A7 LYS 475 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 1xc5A7 ASN 476 H 0.01 -0.02 -0.86 -0.55 8.53 7.11 1xc5A7 ASN 476 HA 0.00 0.07 0.31 -0.75 4.76 4.38 1xc5A7 ASN 476 HB2 0.00 0.15 -0.48 -0.04 2.88 2.51 1xc5A7 ASN 476 HB3 0.01 -0.01 -0.16 -0.04 2.79 2.59 1xc5A7 ASN 476 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1xc5A7 ASN 476 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 1xc5A7 GLU 477 H 0.05 -0.03 -0.02 -0.55 8.60 8.05 1xc5A7 GLU 477 HA 0.03 0.23 0.90 -0.75 4.29 4.69 1xc5A7 GLU 477 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 1xc5A7 GLU 477 HB3 0.16 0.01 -0.04 -0.04 1.99 2.09 1xc5A7 GLU 477 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 1xc5A7 GLU 477 HG3 -0.01 0.03 0.08 -0.04 2.34 2.41 1xc5A7 ASN 478 H 0.07 -0.16 0.11 -0.55 8.53 8.01 1xc5A7 ASN 478 HA 0.00 0.04 0.46 -0.75 4.76 4.51 1xc5A7 ASN 478 HB2 0.03 0.24 -0.08 -0.04 2.88 3.03 1xc5A7 ASN 478 HB3 0.02 -0.05 0.08 -0.04 2.79 2.80 1xc5A7 ASN 478 HD21 0.02 -0.08 -0.65 -0.04 7.03 6.28 1xc5A7 ASN 478 HD22 0.00 0.01 -0.17 -0.04 7.74 7.55 1xc5A7 TYR 479 H -0.11 0.14 0.05 -0.55 8.29 7.81 1xc5A7 TYR 479 HA -0.02 0.09 0.65 -0.75 4.56 4.52 1xc5A7 TYR 479 HB2 -0.03 0.00 -0.01 -0.04 3.06 2.98 1xc5A7 TYR 479 HB3 -0.03 0.13 -0.36 -0.04 2.98 2.68 1xc5A7 TYR 479 HD2 -0.05 -0.04 -0.20 -0.04 7.15 6.81 1xc5A7 TYR 479 HE2 -0.11 0.04 -0.23 -0.04 6.85 6.51 1xc5A7 LYS 480 H 0.02 0.16 0.01 -0.55 8.42 8.05 1xc5A7 LYS 480 HA -0.13 0.21 0.56 -0.75 4.32 4.21 1xc5A7 LYS 480 HB2 -0.06 -0.04 -0.20 -0.04 1.87 1.53 1xc5A7 LYS 480 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 1xc5A7 LYS 480 HG2 -0.11 0.12 0.06 -0.04 1.46 1.50 1xc5A7 LYS 480 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 1xc5A7 LYS 480 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1xc5A7 LYS 480 HD3 -0.07 0.01 0.05 -0.04 1.68 1.63 1xc5A7 LYS 480 HE2 -0.07 -0.00 0.00 -0.04 2.99 2.88 1xc5A7 LYS 480 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85