============================================================================= 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 -2.012 -9.462 7.830 -99.200 -91.000 TRP 20 1.040 -0.798 -2.982 -5.880 -99.200 -91.000 TRP6 20 1.020 0.408 -2.060 -4.074 -99.200 -91.000 PHE 28 1.000 -2.990 -2.001 -0.717 -99.200 -91.000 PHE 32 1.000 -0.837 8.686 -1.964 -99.200 -91.000 HIS 35 0.900 -1.535 8.433 6.569 -99.200 -91.000 PHE 39 1.000 3.189 5.750 -3.202 -99.200 -91.000 PHE 45 1.000 -0.626 0.211 5.303 -99.200 -91.000 TYR 57 0.840 -2.344 2.172 -4.551 -99.200 -91.000 TYR 58 0.840 1.570 6.406 -10.267 -99.200 -91.000 TYR 59 0.840 1.647 -0.205 -12.818 -99.200 -91.000 TYR 67 0.840 -6.281 8.150 -8.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A14 ASN 413 H 0.01 0.05 0.07 -0.55 8.53 8.11 1xc5A14 ASN 413 HA 0.01 -0.03 0.21 -0.75 4.76 4.19 1xc5A14 ASN 413 HB2 0.01 -0.11 0.10 -0.04 2.88 2.84 1xc5A14 ASN 413 HB3 0.01 0.09 -0.03 -0.04 2.79 2.82 1xc5A14 ASN 413 HD21 0.01 -0.03 0.04 -0.04 7.03 7.00 1xc5A14 ASN 413 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1xc5A14 GLY 414 H 0.01 0.03 0.05 -0.55 8.43 7.97 1xc5A14 GLY 414 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1xc5A14 GLY 414 HA3 0.01 0.21 0.82 -0.51 4.01 4.55 1xc5A14 LEU 415 H 0.01 0.09 0.13 -0.55 8.37 8.05 1xc5A14 LEU 415 HA 0.02 0.15 0.56 -0.75 4.35 4.33 1xc5A14 LEU 415 HB2 0.01 -0.06 0.00 -0.04 1.64 1.56 1xc5A14 LEU 415 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 1xc5A14 LEU 415 HG 0.01 -0.09 0.03 -0.04 1.64 1.55 1xc5A14 LEU 415 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1xc5A14 LEU 415 HD23 0.01 0.02 -0.05 -0.04 0.89 0.84 1xc5A14 MET 416 H 0.01 -0.09 -0.07 -0.55 8.47 7.78 1xc5A14 MET 416 HA 0.01 -0.07 0.36 -0.75 4.52 4.07 1xc5A14 MET 416 HB2 0.02 0.20 0.11 -0.04 2.15 2.44 1xc5A14 MET 416 HB3 0.02 0.04 0.01 -0.04 2.03 2.06 1xc5A14 MET 416 HG2 0.01 -0.14 -0.55 -0.04 2.63 1.91 1xc5A14 MET 416 HG3 0.01 0.04 -0.24 -0.04 2.56 2.33 1xc5A14 MET 416 HE3 0.01 -0.01 0.03 -0.04 2.10 2.08 1xc5A14 ALA 417 H 0.01 0.00 0.06 -0.55 8.40 7.92 1xc5A14 ALA 417 HA 0.02 0.21 0.58 -0.75 4.34 4.40 1xc5A14 ALA 417 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1xc5A14 ASP 418 H 0.02 0.05 0.09 -0.55 8.40 8.01 1xc5A14 ASP 418 HA 0.02 0.01 0.41 -0.75 4.63 4.31 1xc5A14 ASP 418 HB2 0.01 0.10 -0.30 -0.04 2.71 2.47 1xc5A14 ASP 418 HB3 0.01 0.06 0.11 -0.04 2.70 2.83 1xc5A14 PRO 419 HA 0.09 0.03 0.33 -0.51 4.44 4.39 1xc5A14 PRO 419 HB2 0.06 -0.03 -0.02 -0.04 2.28 2.25 1xc5A14 PRO 419 HB3 0.08 0.14 0.10 -0.04 2.02 2.30 1xc5A14 PRO 419 HG2 0.03 0.00 0.08 -0.04 2.03 2.09 1xc5A14 PRO 419 HG3 0.04 0.12 0.09 -0.04 2.03 2.25 1xc5A14 PRO 419 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 1xc5A14 PRO 419 HD3 0.03 0.00 0.18 -0.04 3.65 3.82 1xc5A14 MET 420 H 0.16 0.12 0.11 -0.55 8.47 8.32 1xc5A14 MET 420 HA 0.04 0.20 0.91 -0.75 4.52 4.92 1xc5A14 MET 420 HB2 0.08 0.04 0.16 -0.04 2.15 2.39 1xc5A14 MET 420 HB3 0.11 -0.08 0.12 -0.04 2.03 2.14 1xc5A14 MET 420 HG2 -0.07 -0.05 0.05 -0.04 2.63 2.52 1xc5A14 MET 420 HG3 0.01 0.25 -0.13 -0.04 2.56 2.64 1xc5A14 MET 420 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.03 1xc5A14 LYS 421 H 0.24 0.16 0.15 -0.55 8.42 8.42 1xc5A14 LYS 421 HA 0.46 -0.08 0.41 -0.75 4.32 4.35 1xc5A14 LYS 421 HB2 0.14 0.05 0.16 -0.04 1.87 2.18 1xc5A14 LYS 421 HB3 0.54 0.04 0.11 -0.04 1.79 2.43 1xc5A14 LYS 421 HG2 0.13 -0.01 0.03 -0.04 1.46 1.57 1xc5A14 LYS 421 HG3 0.13 0.03 -0.00 -0.04 1.46 1.57 1xc5A14 LYS 421 HD2 0.52 -0.01 -0.10 -0.04 1.69 2.06 1xc5A14 LYS 421 HD3 0.49 0.06 -0.54 -0.04 1.68 1.66 1xc5A14 LYS 421 HE2 0.11 -0.05 -0.11 -0.04 2.99 2.90 1xc5A14 LYS 421 HE3 -0.13 -0.18 -0.04 -0.04 2.99 2.60 1xc5A14 VAL 422 H 0.03 -0.02 0.31 -0.55 8.24 8.01 1xc5A14 VAL 422 HA 0.03 -0.00 0.43 -0.75 4.13 3.83 1xc5A14 VAL 422 HB 0.13 0.58 -0.06 -0.04 2.12 2.73 1xc5A14 VAL 422 HG13 0.16 0.09 -0.14 -0.04 0.97 1.04 1xc5A14 VAL 422 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.76 1xc5A14 TYR 423 H 0.58 0.49 0.24 -0.55 8.29 9.04 1xc5A14 TYR 423 HA 0.00 0.11 0.37 -0.75 4.56 4.29 1xc5A14 TYR 423 HB2 0.01 0.06 0.06 -0.04 3.06 3.14 1xc5A14 TYR 423 HB3 0.02 0.11 0.16 -0.04 2.98 3.23 1xc5A14 TYR 423 HD2 0.04 0.24 0.11 -0.04 7.15 7.50 1xc5A14 TYR 423 HE2 0.05 -0.00 -0.24 -0.04 6.85 6.62 1xc5A14 LYS 424 H -0.83 -0.12 -0.50 -0.55 8.42 6.43 1xc5A14 LYS 424 HA -0.14 0.25 0.80 -0.75 4.32 4.48 1xc5A14 LYS 424 HB2 -0.64 -0.01 0.01 -0.04 1.87 1.19 1xc5A14 LYS 424 HB3 -0.27 -0.01 -0.07 -0.04 1.79 1.39 1xc5A14 LYS 424 HG2 -0.08 0.00 0.06 -0.04 1.46 1.41 1xc5A14 LYS 424 HG3 -0.07 0.05 0.02 -0.04 1.46 1.43 1xc5A14 LYS 424 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.50 1xc5A14 LYS 424 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 1xc5A14 LYS 424 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1xc5A14 LYS 424 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 1xc5A14 ASP 425 H -0.18 -0.02 -0.14 -0.55 8.40 7.51 1xc5A14 ASP 425 HA -0.09 0.06 0.34 -0.75 4.63 4.18 1xc5A14 ASP 425 HB2 -0.01 -0.11 0.10 -0.04 2.71 2.64 1xc5A14 ASP 425 HB3 -0.17 0.05 -0.05 -0.04 2.70 2.50 1xc5A14 ARG 426 H -0.11 0.29 -0.63 -0.55 8.46 7.46 1xc5A14 ARG 426 HA -0.15 0.04 0.33 -0.75 4.34 3.81 1xc5A14 ARG 426 HB2 -0.06 0.02 0.02 -0.04 1.90 1.85 1xc5A14 ARG 426 HB3 -0.06 0.08 -0.01 -0.04 1.80 1.76 1xc5A14 ARG 426 HG2 -0.07 0.00 -0.14 -0.04 1.67 1.42 1xc5A14 ARG 426 HG3 -0.07 -0.02 0.06 -0.04 1.67 1.60 1xc5A14 ARG 426 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1xc5A14 ARG 426 HD3 -0.02 0.02 0.01 -0.04 3.22 3.18 1xc5A14 GLN 427 H -0.12 0.36 -0.48 -0.55 8.47 7.68 1xc5A14 GLN 427 HA -0.12 0.17 0.72 -0.75 4.36 4.37 1xc5A14 GLN 427 HB2 -0.06 0.03 0.13 -0.04 2.15 2.21 1xc5A14 GLN 427 HB3 -0.06 0.01 0.14 -0.04 2.02 2.07 1xc5A14 GLN 427 HG2 -0.04 0.00 0.01 -0.04 2.40 2.34 1xc5A14 GLN 427 HG3 -0.06 -0.01 -0.16 -0.04 2.39 2.11 1xc5A14 GLN 427 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1xc5A14 GLN 427 HE22 -0.04 0.15 0.16 -0.04 7.69 7.91 1xc5A14 VAL 428 H -0.32 0.34 -0.60 -0.55 8.24 7.11 1xc5A14 VAL 428 HA -0.33 0.49 0.68 -0.75 4.13 4.22 1xc5A14 VAL 428 HB -0.65 0.27 0.10 -0.04 2.12 1.80 1xc5A14 VAL 428 HG13 -1.13 -0.05 -0.15 -0.04 0.97 -0.40 1xc5A14 VAL 428 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 1xc5A14 MET 429 H -0.53 0.22 0.01 -0.55 8.47 7.63 1xc5A14 MET 429 HA -0.80 0.06 0.29 -0.75 4.52 3.33 1xc5A14 MET 429 HB2 -0.32 0.04 0.12 -0.04 2.15 1.96 1xc5A14 MET 429 HB3 -0.20 0.03 -0.03 -0.04 2.03 1.79 1xc5A14 MET 429 HG2 -0.09 -0.00 0.09 -0.04 2.63 2.59 1xc5A14 MET 429 HG3 -0.22 -0.01 0.07 -0.04 2.56 2.36 1xc5A14 MET 429 HE3 -0.15 -0.01 0.06 -0.04 2.10 1.96 1xc5A14 ASN 430 H -0.28 -0.00 -0.89 -0.55 8.53 6.81 1xc5A14 ASN 430 HA 0.01 0.22 0.82 -0.75 4.76 5.06 1xc5A14 ASN 430 HB2 -0.08 -0.03 -0.07 -0.04 2.88 2.67 1xc5A14 ASN 430 HB3 -0.01 0.00 0.13 -0.04 2.79 2.87 1xc5A14 ASN 430 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1xc5A14 ASN 430 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 1xc5A14 MET 431 H -0.33 0.83 -0.31 -0.55 8.47 8.11 1xc5A14 MET 431 HA 0.12 0.00 0.31 -0.75 4.52 4.19 1xc5A14 MET 431 HB2 -0.03 -0.02 -0.41 -0.04 2.15 1.65 1xc5A14 MET 431 HB3 0.02 -0.10 0.13 -0.04 2.03 2.04 1xc5A14 MET 431 HG2 0.06 -0.05 0.16 -0.04 2.63 2.76 1xc5A14 MET 431 HG3 0.02 0.15 0.19 -0.04 2.56 2.88 1xc5A14 MET 431 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1xc5A14 TRP 432 H 0.57 0.21 0.09 -0.55 7.97 8.30 1xc5A14 TRP 432 HA 0.15 0.04 0.78 -0.75 4.62 4.84 1xc5A14 TRP 432 HB2 0.20 0.01 0.18 -0.04 3.23 3.58 1xc5A14 TRP 432 HB3 0.48 -0.08 0.01 -0.04 3.23 3.60 1xc5A14 TRP 432 HD1 -0.03 -0.08 0.11 -0.04 7.22 7.18 1xc5A14 TRP 432 HE1 -0.06 0.29 -0.29 -0.04 10.20 10.10 1xc5A14 TRP 432 HE3 -2.05 -0.09 -0.10 -0.04 7.59 5.31 1xc5A14 TRP 432 HZ2 -0.12 0.17 -0.08 -0.04 7.44 7.38 1xc5A14 TRP 432 HZ3 -0.99 -0.03 -0.07 -0.04 7.13 6.00 1xc5A14 TRP 432 HH2 -0.38 0.01 -0.13 -0.04 7.19 6.65 1xc5A14 SER 433 H 0.23 0.28 0.24 -0.55 8.46 8.67 1xc5A14 SER 433 HA 0.13 0.17 0.39 -0.75 4.49 4.42 1xc5A14 SER 433 HB2 0.10 0.22 0.19 -0.04 3.95 4.42 1xc5A14 SER 433 HB3 0.10 -0.30 0.10 -0.04 3.93 3.78 1xc5A14 GLU 434 H 0.07 0.24 0.19 -0.55 8.60 8.55 1xc5A14 GLU 434 HA 0.06 0.14 0.35 -0.75 4.29 4.08 1xc5A14 GLU 434 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 1xc5A14 GLU 434 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 1xc5A14 GLU 434 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1xc5A14 GLU 434 HG3 0.03 0.01 0.09 -0.04 2.34 2.42 1xc5A14 GLN 435 H 0.06 -0.00 -0.46 -0.55 8.47 7.52 1xc5A14 GLN 435 HA 0.00 0.20 0.56 -0.75 4.36 4.38 1xc5A14 GLN 435 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 1xc5A14 GLN 435 HB3 0.02 0.02 -0.09 -0.04 2.02 1.94 1xc5A14 GLN 435 HG2 0.01 0.02 -0.02 -0.04 2.40 2.38 1xc5A14 GLN 435 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 1xc5A14 GLN 435 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 1xc5A14 GLN 435 HE22 0.00 0.04 -0.06 -0.04 7.69 7.62 1xc5A14 GLU 436 H 0.11 0.03 -0.22 -0.55 8.60 7.97 1xc5A14 GLU 436 HA -0.01 0.10 0.50 -0.75 4.29 4.12 1xc5A14 GLU 436 HB2 0.25 -0.10 0.24 -0.04 2.09 2.45 1xc5A14 GLU 436 HB3 0.80 0.02 0.04 -0.04 1.99 2.81 1xc5A14 GLU 436 HG2 0.19 0.12 0.03 -0.04 2.34 2.64 1xc5A14 GLU 436 HG3 0.46 -0.04 -0.01 -0.04 2.34 2.72 1xc5A14 LYS 437 H 0.24 1.04 -0.10 -0.55 8.42 9.04 1xc5A14 LYS 437 HA 0.43 -0.05 0.32 -0.75 4.32 4.26 1xc5A14 LYS 437 HB2 0.13 0.12 -0.04 -0.04 1.87 2.04 1xc5A14 LYS 437 HB3 0.13 -0.01 -0.02 -0.04 1.79 1.85 1xc5A14 LYS 437 HG2 0.67 -0.11 0.00 -0.04 1.46 1.99 1xc5A14 LYS 437 HG3 0.29 0.24 -0.14 -0.04 1.46 1.81 1xc5A14 LYS 437 HD2 -0.41 -0.05 0.01 -0.04 1.69 1.20 1xc5A14 LYS 437 HD3 -0.58 0.07 0.06 -0.04 1.68 1.19 1xc5A14 LYS 437 HE2 -0.20 -0.02 -0.01 -0.04 2.99 2.72 1xc5A14 LYS 437 HE3 -0.06 0.06 -0.04 -0.04 2.99 2.91 1xc5A14 GLU 438 H -0.11 0.12 -1.34 -0.55 8.60 6.73 1xc5A14 GLU 438 HA -0.03 0.06 0.31 -0.75 4.29 3.88 1xc5A14 GLU 438 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 1xc5A14 GLU 438 HB3 -0.08 0.05 0.00 -0.04 1.99 1.92 1xc5A14 GLU 438 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1xc5A14 GLU 438 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1xc5A14 THR 439 H -0.50 0.66 -0.22 -0.55 8.28 7.66 1xc5A14 THR 439 HA -0.11 0.18 0.74 -0.75 4.39 4.45 1xc5A14 THR 439 HB -0.34 0.06 0.17 -0.04 4.32 4.17 1xc5A14 THR 439 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.11 1xc5A14 PHE 440 H -1.21 0.30 0.06 -0.55 8.34 6.94 1xc5A14 PHE 440 HA 0.44 0.05 0.50 -0.75 4.62 4.85 1xc5A14 PHE 440 HB2 -0.34 0.07 -0.07 -0.04 3.15 2.76 1xc5A14 PHE 440 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 1xc5A14 PHE 440 HD2 0.46 0.02 -0.03 -0.04 7.28 7.69 1xc5A14 PHE 440 HE2 0.41 -0.05 -0.20 -0.04 7.38 7.50 1xc5A14 PHE 440 HZ 0.23 -0.10 -0.12 -0.04 7.32 7.30 1xc5A14 ARG 441 H 0.17 0.55 -0.13 -0.55 8.46 8.50 1xc5A14 ARG 441 HA 0.43 0.06 0.58 -0.75 4.34 4.66 1xc5A14 ARG 441 HB2 0.41 -0.08 0.12 -0.04 1.90 2.31 1xc5A14 ARG 441 HB3 0.15 0.08 -0.04 -0.04 1.80 1.94 1xc5A14 ARG 441 HG2 0.23 -0.05 0.08 -0.04 1.67 1.89 1xc5A14 ARG 441 HG3 0.16 -0.02 0.01 -0.04 1.67 1.78 1xc5A14 ARG 441 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1xc5A14 ARG 441 HD3 0.06 0.03 -0.12 -0.04 3.22 3.14 1xc5A14 GLU 442 H 0.10 0.14 -0.60 -0.55 8.60 7.69 1xc5A14 GLU 442 HA 0.08 0.13 0.58 -0.75 4.29 4.33 1xc5A14 GLU 442 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 1xc5A14 GLU 442 HB3 0.00 0.06 0.23 -0.04 1.99 2.25 1xc5A14 GLU 442 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.22 1xc5A14 GLU 442 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 1xc5A14 LYS 443 H 0.18 0.41 -0.16 -0.55 8.42 8.30 1xc5A14 LYS 443 HA 0.03 0.15 0.53 -0.75 4.32 4.28 1xc5A14 LYS 443 HB2 0.42 0.12 0.21 -0.04 1.87 2.58 1xc5A14 LYS 443 HB3 0.50 -0.12 -0.03 -0.04 1.79 2.10 1xc5A14 LYS 443 HG2 -0.20 -0.03 0.00 -0.04 1.46 1.19 1xc5A14 LYS 443 HG3 0.16 0.01 0.02 -0.04 1.46 1.60 1xc5A14 LYS 443 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 1xc5A14 LYS 443 HD3 -0.01 0.15 0.11 -0.04 1.68 1.88 1xc5A14 LYS 443 HE2 -0.23 -0.01 0.06 -0.04 2.99 2.77 1xc5A14 LYS 443 HE3 -0.81 -0.05 0.00 -0.04 2.99 2.08 1xc5A14 PHE 444 H 0.41 0.39 -0.20 -0.55 8.34 8.39 1xc5A14 PHE 444 HA 0.23 -0.04 0.45 -0.75 4.62 4.51 1xc5A14 PHE 444 HB2 0.23 -0.01 0.19 -0.04 3.15 3.53 1xc5A14 PHE 444 HB3 0.21 0.12 0.12 -0.04 3.06 3.48 1xc5A14 PHE 444 HD2 0.25 0.02 -0.15 -0.04 7.28 7.37 1xc5A14 PHE 444 HE2 -0.45 0.04 -0.00 -0.04 7.38 6.93 1xc5A14 PHE 444 HZ -0.26 0.11 0.03 -0.04 7.32 7.15 1xc5A14 MET 445 H 0.27 0.10 -0.79 -0.55 8.47 7.51 1xc5A14 MET 445 HA 0.21 0.04 0.40 -0.75 4.52 4.42 1xc5A14 MET 445 HB2 0.12 0.06 0.18 -0.04 2.15 2.47 1xc5A14 MET 445 HB3 0.08 -0.03 -0.01 -0.04 2.03 2.02 1xc5A14 MET 445 HG2 0.26 -0.07 0.00 -0.04 2.63 2.79 1xc5A14 MET 445 HG3 0.13 -0.01 0.03 -0.04 2.56 2.66 1xc5A14 MET 445 HE3 0.07 -0.01 -0.03 -0.04 2.10 2.09 1xc5A14 GLN 446 H 0.00 0.04 -0.58 -0.55 8.47 7.39 1xc5A14 GLN 446 HA -0.13 0.01 0.45 -0.75 4.36 3.93 1xc5A14 GLN 446 HB2 -0.16 0.18 0.23 -0.04 2.15 2.35 1xc5A14 GLN 446 HB3 -0.72 0.04 0.18 -0.04 2.02 1.49 1xc5A14 GLN 446 HG2 -0.51 -0.06 -0.04 -0.04 2.40 1.75 1xc5A14 GLN 446 HG3 -0.23 0.00 0.09 -0.04 2.39 2.21 1xc5A14 GLN 446 HE21 -0.05 -0.03 -0.00 -0.04 6.97 6.85 1xc5A14 GLN 446 HE22 -0.07 -0.00 0.02 -0.04 7.69 7.59 1xc5A14 HIS 447 H -0.12 0.54 -0.25 -0.55 8.41 8.04 1xc5A14 HIS 447 HA -0.04 0.20 0.82 -0.75 4.63 4.86 1xc5A14 HIS 447 HB2 -0.08 -0.20 0.12 -0.04 3.26 3.07 1xc5A14 HIS 447 HB3 -0.05 -0.03 -0.02 -0.04 3.20 3.06 1xc5A14 HIS 447 HD2 0.00 0.07 -0.08 -0.04 6.97 6.92 1xc5A14 HIS 447 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70 1xc5A14 PRO 448 HA -0.06 0.02 0.30 -0.51 4.44 4.19 1xc5A14 PRO 448 HB2 -0.03 -0.00 0.16 -0.04 2.28 2.37 1xc5A14 PRO 448 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1xc5A14 PRO 448 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1xc5A14 PRO 448 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1xc5A14 PRO 448 HD2 0.01 0.02 0.19 -0.04 3.68 3.85 1xc5A14 PRO 448 HD3 -0.04 0.37 -0.15 -0.04 3.65 3.79 1xc5A14 LYS 449 H -0.37 0.19 0.25 -0.55 8.42 7.93 1xc5A14 LYS 449 HA -0.97 -0.10 0.45 -0.75 4.32 2.94 1xc5A14 LYS 449 HB2 -0.07 0.03 -0.21 -0.04 1.87 1.57 1xc5A14 LYS 449 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.74 1xc5A14 LYS 449 HG2 0.25 -0.02 0.07 -0.04 1.46 1.72 1xc5A14 LYS 449 HG3 0.07 -0.02 0.00 -0.04 1.46 1.47 1xc5A14 LYS 449 HD2 0.06 0.09 0.00 -0.04 1.69 1.80 1xc5A14 LYS 449 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 1xc5A14 LYS 449 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1xc5A14 LYS 449 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 1xc5A14 ASN 450 H -0.79 -0.02 0.13 -0.55 8.53 7.31 1xc5A14 ASN 450 HA -0.07 0.30 0.86 -0.75 4.76 5.09 1xc5A14 ASN 450 HB2 -0.04 -0.21 0.04 -0.04 2.88 2.64 1xc5A14 ASN 450 HB3 -0.07 0.27 -0.19 -0.04 2.79 2.75 1xc5A14 ASN 450 HD21 -0.11 -0.09 0.04 -0.04 7.03 6.83 1xc5A14 ASN 450 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1xc5A14 PHE 451 H 0.05 0.16 0.19 -0.55 8.34 8.19 1xc5A14 PHE 451 HA 0.15 0.00 0.36 -0.75 4.62 4.38 1xc5A14 PHE 451 HB2 0.10 0.11 -0.49 -0.04 3.15 2.82 1xc5A14 PHE 451 HB3 0.03 0.00 0.17 -0.04 3.06 3.23 1xc5A14 PHE 451 HD2 0.22 -0.05 0.06 -0.04 7.28 7.47 1xc5A14 PHE 451 HE2 -0.24 0.00 -0.04 -0.04 7.38 7.06 1xc5A14 PHE 451 HZ -0.20 0.03 -0.36 -0.04 7.32 6.74 1xc5A14 GLY 452 H 0.07 -0.01 -0.82 -0.55 8.43 7.12 1xc5A14 GLY 452 HA2 0.01 0.18 0.63 -0.51 4.01 4.32 1xc5A14 GLY 452 HA3 0.00 0.13 0.20 -0.51 4.01 3.83 1xc5A14 LEU 453 H -0.04 0.06 -0.01 -0.55 8.37 7.83 1xc5A14 LEU 453 HA -0.04 0.19 0.40 -0.75 4.35 4.15 1xc5A14 LEU 453 HB2 -0.31 0.09 0.05 -0.04 1.64 1.44 1xc5A14 LEU 453 HB3 -0.32 -0.08 0.07 -0.04 1.64 1.28 1xc5A14 LEU 453 HG -0.02 0.01 -0.06 -0.04 1.64 1.54 1xc5A14 LEU 453 HD13 -0.51 0.04 -0.04 -0.04 0.93 0.38 1xc5A14 LEU 453 HD23 0.28 -0.02 -0.27 -0.04 0.89 0.83 1xc5A14 ILE 454 H 0.12 0.04 -0.17 -0.55 8.25 7.69 1xc5A14 ILE 454 HA 0.39 0.10 0.35 -0.75 4.18 4.26 1xc5A14 ILE 454 HB 0.20 -0.10 0.05 -0.04 1.89 2.00 1xc5A14 ILE 454 HG12 0.47 0.22 0.16 -0.04 1.49 2.30 1xc5A14 ILE 454 HG13 0.65 0.02 0.02 -0.04 1.21 1.86 1xc5A14 ILE 454 HG23 -0.07 0.05 -0.09 -0.04 0.93 0.78 1xc5A14 ILE 454 HD13 0.42 -0.04 -0.25 -0.04 0.88 0.97 1xc5A14 ALA 455 H -0.08 0.08 -0.57 -0.55 8.40 7.29 1xc5A14 ALA 455 HA -0.24 0.29 0.10 -0.75 4.34 3.73 1xc5A14 ALA 455 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.21 1xc5A14 SER 456 H -0.07 0.12 -1.47 -0.55 8.46 6.49 1xc5A14 SER 456 HA -0.04 0.07 0.69 -0.75 4.49 4.46 1xc5A14 SER 456 HB2 -0.00 0.05 0.28 -0.04 3.95 4.24 1xc5A14 SER 456 HB3 0.04 -0.03 0.00 -0.04 3.93 3.90 1xc5A14 PHE 457 H 0.01 0.43 0.14 -0.55 8.34 8.36 1xc5A14 PHE 457 HA 0.04 0.09 0.67 -0.75 4.62 4.67 1xc5A14 PHE 457 HB2 0.07 -0.09 0.12 -0.04 3.15 3.22 1xc5A14 PHE 457 HB3 0.06 0.03 0.09 -0.04 3.06 3.20 1xc5A14 PHE 457 HD2 0.11 0.05 -0.15 -0.04 7.28 7.24 1xc5A14 PHE 457 HE2 0.20 -0.11 -0.06 -0.04 7.38 7.38 1xc5A14 PHE 457 HZ 0.31 -0.14 -0.33 -0.04 7.32 7.12 1xc5A14 LEU 458 H -0.80 0.64 -0.06 -0.55 8.37 7.61 1xc5A14 LEU 458 HA -0.09 0.31 0.97 -0.75 4.35 4.79 1xc5A14 LEU 458 HB2 -0.24 -0.12 0.12 -0.04 1.64 1.36 1xc5A14 LEU 458 HB3 -0.24 0.01 -0.02 -0.04 1.64 1.35 1xc5A14 LEU 458 HG -1.98 0.08 0.03 -0.04 1.64 -0.27 1xc5A14 LEU 458 HD13 -0.35 -0.07 -0.39 -0.04 0.93 0.08 1xc5A14 LEU 458 HD23 0.10 -0.04 -0.06 -0.04 0.89 0.86 1xc5A14 GLU 459 H -0.08 0.32 -0.67 -0.55 8.60 7.62 1xc5A14 GLU 459 HA -0.10 0.32 0.19 -0.75 4.29 3.95 1xc5A14 GLU 459 HB2 -0.03 0.14 -0.00 -0.04 2.09 2.15 1xc5A14 GLU 459 HB3 -0.03 -0.08 -0.07 -0.04 1.99 1.77 1xc5A14 GLU 459 HG2 -0.04 -0.04 -0.16 -0.04 2.34 2.06 1xc5A14 GLU 459 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 1xc5A14 ARG 460 H -0.08 0.03 -0.58 -0.55 8.46 7.27 1xc5A14 ARG 460 HA -0.09 0.02 0.27 -0.75 4.34 3.80 1xc5A14 ARG 460 HB2 -0.13 -0.06 -0.10 -0.04 1.90 1.57 1xc5A14 ARG 460 HB3 -0.17 0.03 -0.16 -0.04 1.80 1.45 1xc5A14 ARG 460 HG2 -0.08 -0.02 -0.10 -0.04 1.67 1.42 1xc5A14 ARG 460 HG3 -0.08 0.04 0.00 -0.04 1.67 1.59 1xc5A14 ARG 460 HD2 -0.04 -0.08 -0.10 -0.04 3.22 2.96 1xc5A14 ARG 460 HD3 -0.01 -0.04 -0.17 -0.04 3.22 2.95 1xc5A14 LYS 461 H -0.18 0.89 -0.49 -0.55 8.42 8.09 1xc5A14 LYS 461 HA -0.12 0.11 0.88 -0.75 4.32 4.43 1xc5A14 LYS 461 HB2 0.05 -0.05 -0.02 -0.04 1.87 1.81 1xc5A14 LYS 461 HB3 -0.25 0.02 -0.11 -0.04 1.79 1.41 1xc5A14 LYS 461 HG2 -0.24 0.32 0.07 -0.04 1.46 1.57 1xc5A14 LYS 461 HG3 -0.32 -0.09 -0.06 -0.04 1.46 0.94 1xc5A14 LYS 461 HD2 -0.26 -0.19 -0.32 -0.04 1.69 0.88 1xc5A14 LYS 461 HD3 -0.38 -0.11 -0.12 -0.04 1.68 1.04 1xc5A14 LYS 461 HE2 -0.45 0.13 -0.31 -0.04 2.99 2.32 1xc5A14 LYS 461 HE3 -0.50 0.10 -0.15 -0.04 2.99 2.40 1xc5A14 THR 462 H -0.10 0.20 -0.04 -0.55 8.28 7.80 1xc5A14 THR 462 HA -0.13 0.24 0.40 -0.75 4.39 4.15 1xc5A14 THR 462 HB -0.07 -0.14 0.22 -0.04 4.32 4.29 1xc5A14 THR 462 HG23 -0.06 0.07 0.10 -0.04 1.22 1.29 1xc5A14 VAL 463 H -0.11 0.21 0.21 -0.55 8.24 8.00 1xc5A14 VAL 463 HA -0.42 0.16 0.51 -0.75 4.13 3.63 1xc5A14 VAL 463 HB -0.02 -0.08 0.15 -0.04 2.12 2.13 1xc5A14 VAL 463 HG13 0.18 0.01 -0.04 -0.04 0.97 1.07 1xc5A14 VAL 463 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.90 1xc5A14 ALA 464 H -0.06 0.11 -0.08 -0.55 8.40 7.82 1xc5A14 ALA 464 HA 0.02 0.14 0.47 -0.75 4.34 4.21 1xc5A14 ALA 464 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1xc5A14 GLU 465 H -0.08 0.01 -0.60 -0.55 8.60 7.38 1xc5A14 GLU 465 HA 0.04 0.15 0.55 -0.75 4.29 4.28 1xc5A14 GLU 465 HB2 -0.04 -0.09 0.07 -0.04 2.09 1.99 1xc5A14 GLU 465 HB3 -0.05 -0.03 -0.07 -0.04 1.99 1.79 1xc5A14 GLU 465 HG2 -0.06 0.20 0.19 -0.04 2.34 2.62 1xc5A14 GLU 465 HG3 0.00 -0.01 0.11 -0.04 2.34 2.41 1xc5A14 CYS 466 H -0.27 0.55 -0.28 -0.55 8.50 7.95 1xc5A14 CYS 466 HA 0.04 0.06 0.39 -0.75 4.58 4.32 1xc5A14 CYS 466 HB2 -1.49 0.17 0.16 -0.04 2.97 1.76 1xc5A14 CYS 466 HB3 -1.22 -0.12 0.02 -0.04 2.97 1.61 1xc5A14 VAL 467 H -0.03 0.28 -0.55 -0.55 8.24 7.39 1xc5A14 VAL 467 HA 0.19 -0.00 0.38 -0.75 4.13 3.95 1xc5A14 VAL 467 HB 0.13 0.22 0.03 -0.04 2.12 2.46 1xc5A14 VAL 467 HG13 0.06 -0.02 0.04 -0.04 0.97 1.02 1xc5A14 VAL 467 HG23 0.11 0.03 0.09 -0.04 0.95 1.14 1xc5A14 LEU 468 H 0.21 0.40 -0.82 -0.55 8.37 7.61 1xc5A14 LEU 468 HA 0.39 0.06 0.51 -0.75 4.35 4.55 1xc5A14 LEU 468 HB2 0.38 0.29 0.18 -0.04 1.64 2.45 1xc5A14 LEU 468 HB3 0.62 0.06 0.12 -0.04 1.64 2.40 1xc5A14 LEU 468 HG 0.50 -0.06 0.12 -0.04 1.64 2.16 1xc5A14 LEU 468 HD13 0.27 -0.01 -0.00 -0.04 0.93 1.14 1xc5A14 LEU 468 HD23 0.17 0.01 0.14 -0.04 0.89 1.17 1xc5A14 TYR 469 H -0.16 0.37 -0.50 -0.55 8.29 7.45 1xc5A14 TYR 469 HA -1.08 0.18 0.90 -0.75 4.56 3.81 1xc5A14 TYR 469 HB2 -3.64 -0.04 0.06 -0.04 3.06 -0.61 1xc5A14 TYR 469 HB3 -3.05 0.11 0.02 -0.04 2.98 0.02 1xc5A14 TYR 469 HD2 -0.23 0.01 -0.20 -0.04 7.15 6.70 1xc5A14 TYR 469 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.71 1xc5A14 TYR 470 H 0.12 0.21 0.00 -0.55 8.29 8.08 1xc5A14 TYR 470 HA -0.41 0.17 0.79 -0.75 4.56 4.36 1xc5A14 TYR 470 HB2 -0.24 0.05 0.10 -0.04 3.06 2.93 1xc5A14 TYR 470 HB3 0.05 0.03 0.13 -0.04 2.98 3.14 1xc5A14 TYR 470 HD2 -0.10 0.13 0.11 -0.04 7.15 7.24 1xc5A14 TYR 470 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.80 1xc5A14 TYR 471 H -0.04 0.34 0.03 -0.55 8.29 8.07 1xc5A14 TYR 471 HA -0.62 0.12 0.55 -0.75 4.56 3.85 1xc5A14 TYR 471 HB2 -0.10 0.02 0.14 -0.04 3.06 3.08 1xc5A14 TYR 471 HB3 0.06 0.07 0.12 -0.04 2.98 3.19 1xc5A14 TYR 471 HD2 0.07 0.07 -0.16 -0.04 7.15 7.09 1xc5A14 TYR 471 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 1xc5A14 LEU 472 H -0.45 0.04 -0.72 -0.55 8.37 6.70 1xc5A14 LEU 472 HA -0.04 0.23 0.82 -0.75 4.35 4.61 1xc5A14 LEU 472 HB2 -0.26 0.08 -0.06 -0.04 1.64 1.36 1xc5A14 LEU 472 HB3 -0.09 0.03 0.03 -0.04 1.64 1.57 1xc5A14 LEU 472 HG -1.15 -0.17 -0.31 -0.04 1.64 -0.03 1xc5A14 LEU 472 HD13 -0.37 -0.03 -0.02 -0.04 0.93 0.47 1xc5A14 LEU 472 HD23 0.08 0.02 -0.05 -0.04 0.89 0.89 1xc5A14 THR 473 H -0.32 0.09 -0.16 -0.55 8.28 7.34 1xc5A14 THR 473 HA -0.08 0.16 0.62 -0.75 4.39 4.33 1xc5A14 THR 473 HB -0.35 0.06 0.13 -0.04 4.32 4.12 1xc5A14 THR 473 HG23 -0.38 0.06 0.15 -0.04 1.22 1.01 1xc5A14 LYS 474 H -0.23 0.26 -0.14 -0.55 8.42 7.77 1xc5A14 LYS 474 HA 0.13 0.11 0.83 -0.75 4.32 4.64 1xc5A14 LYS 474 HB2 -0.20 -0.24 0.09 -0.04 1.87 1.47 1xc5A14 LYS 474 HB3 -0.47 0.24 0.14 -0.04 1.79 1.65 1xc5A14 LYS 474 HG2 -0.42 -0.07 0.16 -0.04 1.46 1.09 1xc5A14 LYS 474 HG3 -0.28 -0.01 -0.21 -0.04 1.46 0.91 1xc5A14 LYS 474 HD2 -0.87 0.02 -0.07 -0.04 1.69 0.73 1xc5A14 LYS 474 HD3 -2.07 -0.08 -0.36 -0.04 1.68 -0.88 1xc5A14 LYS 474 HE2 -0.26 -0.02 -0.09 -0.04 2.99 2.58 1xc5A14 LYS 474 HE3 -0.24 -0.01 -0.08 -0.04 2.99 2.62 1xc5A14 LYS 475 H -0.10 0.08 -0.42 -0.55 8.42 7.43 1xc5A14 LYS 475 HA -0.04 0.07 0.37 -0.75 4.32 3.97 1xc5A14 LYS 475 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 1xc5A14 LYS 475 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 1xc5A14 LYS 475 HG2 0.05 -0.00 0.10 -0.04 1.46 1.56 1xc5A14 LYS 475 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.47 1xc5A14 LYS 475 HD2 -0.07 -0.20 0.01 -0.04 1.69 1.39 1xc5A14 LYS 475 HD3 0.03 0.05 0.15 -0.04 1.68 1.88 1xc5A14 LYS 475 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.89 1xc5A14 LYS 475 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1xc5A14 ASN 476 H -0.02 -0.01 -0.64 -0.55 8.53 7.30 1xc5A14 ASN 476 HA -0.01 0.23 0.84 -0.75 4.76 5.07 1xc5A14 ASN 476 HB2 -0.02 -0.01 -0.10 -0.04 2.88 2.72 1xc5A14 ASN 476 HB3 -0.02 0.03 -0.09 -0.04 2.79 2.66 1xc5A14 ASN 476 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1xc5A14 ASN 476 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1xc5A14 GLU 477 H 0.01 -0.16 -0.29 -0.55 8.60 7.61 1xc5A14 GLU 477 HA -0.04 0.19 0.89 -0.75 4.29 4.59 1xc5A14 GLU 477 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.03 1xc5A14 GLU 477 HB3 0.05 0.02 0.07 -0.04 1.99 2.10 1xc5A14 GLU 477 HG2 -0.22 0.01 -0.00 -0.04 2.34 2.09 1xc5A14 GLU 477 HG3 -0.15 -0.02 0.05 -0.04 2.34 2.19 1xc5A14 ASN 478 H 0.05 0.22 0.11 -0.55 8.53 8.36 1xc5A14 ASN 478 HA 0.02 0.03 0.40 -0.75 4.76 4.45 1xc5A14 ASN 478 HB2 0.02 0.17 -0.31 -0.04 2.88 2.72 1xc5A14 ASN 478 HB3 0.02 -0.07 0.14 -0.04 2.79 2.84 1xc5A14 ASN 478 HD21 -0.00 0.02 -0.20 -0.04 7.03 6.81 1xc5A14 ASN 478 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.58 1xc5A14 TYR 479 H 0.05 0.10 0.05 -0.55 8.29 7.94 1xc5A14 TYR 479 HA -0.02 0.03 0.47 -0.75 4.56 4.29 1xc5A14 TYR 479 HB2 -0.01 -0.03 0.02 -0.04 3.06 3.00 1xc5A14 TYR 479 HB3 -0.03 0.26 -0.45 -0.04 2.98 2.72 1xc5A14 TYR 479 HD2 -0.05 -0.07 -0.17 -0.04 7.15 6.83 1xc5A14 TYR 479 HE2 -0.10 -0.01 -0.25 -0.04 6.85 6.45 1xc5A14 LYS 480 H -0.00 0.17 0.01 -0.55 8.42 8.05 1xc5A14 LYS 480 HA -0.25 0.22 0.67 -0.75 4.32 4.21 1xc5A14 LYS 480 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 1xc5A14 LYS 480 HB3 0.08 0.02 0.03 -0.04 1.79 1.88 1xc5A14 LYS 480 HG2 -0.02 0.04 -0.15 -0.04 1.46 1.29 1xc5A14 LYS 480 HG3 -0.10 -0.17 -0.66 -0.04 1.46 0.48 1xc5A14 LYS 480 HD2 0.05 0.02 -0.06 -0.04 1.69 1.66 1xc5A14 LYS 480 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 1xc5A14 LYS 480 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 1xc5A14 LYS 480 HE3 -0.04 -0.01 -0.13 -0.04 2.99 2.77