============================================================================= 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 -0.447 -8.768 9.232 -99.200 -91.000 TRP 20 1.040 -0.659 -2.855 -5.948 -99.200 -91.000 TRP6 20 1.020 0.471 -1.925 -4.098 -99.200 -91.000 PHE 28 1.000 -2.942 -2.207 -0.918 -99.200 -91.000 PHE 32 1.000 -1.199 8.619 -2.151 -99.200 -91.000 HIS 35 0.900 -1.070 8.620 6.875 -99.200 -91.000 PHE 39 1.000 3.305 6.191 -3.226 -99.200 -91.000 PHE 45 1.000 -0.438 0.526 5.287 -99.200 -91.000 TYR 57 0.840 -2.724 2.116 -4.581 -99.200 -91.000 TYR 58 0.840 0.898 6.150 -10.604 -99.200 -91.000 TYR 59 0.840 2.436 0.478 -13.133 -99.200 -91.000 TYR 67 0.840 -8.040 5.708 -10.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A1 ASN 413 H -0.00 0.23 0.14 -0.55 8.53 8.35 1xc5A1 ASN 413 HA 0.00 -0.03 0.12 -0.75 4.76 4.10 1xc5A1 ASN 413 HB2 0.00 0.04 -0.01 -0.04 2.88 2.87 1xc5A1 ASN 413 HB3 0.00 -0.20 0.04 -0.04 2.79 2.60 1xc5A1 ASN 413 HD21 0.00 -0.16 0.04 -0.04 7.03 6.87 1xc5A1 ASN 413 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 1xc5A1 GLY 414 H 0.00 0.01 0.02 -0.55 8.43 7.92 1xc5A1 GLY 414 HA2 -0.00 0.09 0.25 -0.51 4.01 3.83 1xc5A1 GLY 414 HA3 -0.00 0.15 0.51 -0.51 4.01 4.16 1xc5A1 LEU 415 H 0.00 0.01 0.04 -0.55 8.37 7.87 1xc5A1 LEU 415 HA 0.00 0.28 0.92 -0.75 4.35 4.79 1xc5A1 LEU 415 HB2 0.00 -0.03 -0.09 -0.04 1.64 1.48 1xc5A1 LEU 415 HB3 0.00 -0.07 0.13 -0.04 1.64 1.66 1xc5A1 LEU 415 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1xc5A1 LEU 415 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 1xc5A1 LEU 415 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1xc5A1 MET 416 H 0.01 0.09 0.07 -0.55 8.47 8.09 1xc5A1 MET 416 HA 0.01 0.23 0.93 -0.75 4.52 4.94 1xc5A1 MET 416 HB2 0.01 -0.03 0.18 -0.04 2.15 2.27 1xc5A1 MET 416 HB3 0.01 0.03 0.14 -0.04 2.03 2.17 1xc5A1 MET 416 HG2 0.01 0.05 0.01 -0.04 2.63 2.65 1xc5A1 MET 416 HG3 0.01 -0.02 -0.21 -0.04 2.56 2.29 1xc5A1 MET 416 HE3 0.01 0.00 -0.02 -0.04 2.10 2.04 1xc5A1 ALA 417 H 0.01 0.26 -0.25 -0.55 8.40 7.87 1xc5A1 ALA 417 HA 0.01 0.08 0.41 -0.75 4.34 4.09 1xc5A1 ALA 417 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1xc5A1 ASP 418 H 0.01 0.13 0.08 -0.55 8.40 8.08 1xc5A1 ASP 418 HA -0.01 0.23 0.89 -0.75 4.63 4.99 1xc5A1 ASP 418 HB2 0.01 -0.04 0.06 -0.04 2.71 2.69 1xc5A1 ASP 418 HB3 -0.01 0.11 0.06 -0.04 2.70 2.82 1xc5A1 PRO 419 HA -0.02 0.09 0.47 -0.51 4.44 4.46 1xc5A1 PRO 419 HB2 -0.11 -0.02 -0.12 -0.04 2.28 1.99 1xc5A1 PRO 419 HB3 -0.06 0.08 0.04 -0.04 2.02 2.03 1xc5A1 PRO 419 HG2 -0.07 0.01 0.06 -0.04 2.03 2.00 1xc5A1 PRO 419 HG3 -0.05 0.04 0.05 -0.04 2.03 2.02 1xc5A1 PRO 419 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 1xc5A1 PRO 419 HD3 -0.03 0.20 0.20 -0.04 3.65 3.98 1xc5A1 MET 420 H -0.05 0.28 0.13 -0.55 8.47 8.28 1xc5A1 MET 420 HA -0.49 0.19 0.85 -0.75 4.52 4.31 1xc5A1 MET 420 HB2 0.03 0.07 0.08 -0.04 2.15 2.30 1xc5A1 MET 420 HB3 0.16 -0.08 0.15 -0.04 2.03 2.22 1xc5A1 MET 420 HG2 0.18 -0.02 0.00 -0.04 2.63 2.75 1xc5A1 MET 420 HG3 0.21 -0.01 0.06 -0.04 2.56 2.78 1xc5A1 MET 420 HE3 0.08 -0.02 -0.03 -0.04 2.10 2.09 1xc5A1 LYS 421 H 0.09 0.17 0.15 -0.55 8.42 8.28 1xc5A1 LYS 421 HA 0.44 -0.06 0.40 -0.75 4.32 4.35 1xc5A1 LYS 421 HB2 0.18 0.04 0.14 -0.04 1.87 2.19 1xc5A1 LYS 421 HB3 0.35 0.04 0.16 -0.04 1.79 2.30 1xc5A1 LYS 421 HG2 0.33 0.02 -0.03 -0.04 1.46 1.74 1xc5A1 LYS 421 HG3 0.42 -0.02 -0.26 -0.04 1.46 1.56 1xc5A1 LYS 421 HD2 0.14 -0.01 -0.03 -0.04 1.69 1.76 1xc5A1 LYS 421 HD3 0.21 -0.05 -0.01 -0.04 1.68 1.79 1xc5A1 LYS 421 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1xc5A1 LYS 421 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1xc5A1 VAL 422 H 0.15 0.02 0.38 -0.55 8.24 8.24 1xc5A1 VAL 422 HA 0.10 0.04 0.39 -0.75 4.13 3.90 1xc5A1 VAL 422 HB -0.11 0.29 -0.40 -0.04 2.12 1.87 1xc5A1 VAL 422 HG13 -0.25 0.06 -0.22 -0.04 0.97 0.51 1xc5A1 VAL 422 HG23 -0.11 -0.06 -0.17 -0.04 0.95 0.56 1xc5A1 TYR 423 H -0.44 0.54 0.25 -0.55 8.29 8.09 1xc5A1 TYR 423 HA 0.00 0.10 0.36 -0.75 4.56 4.27 1xc5A1 TYR 423 HB2 0.01 0.04 0.02 -0.04 3.06 3.09 1xc5A1 TYR 423 HB3 0.01 0.07 0.13 -0.04 2.98 3.16 1xc5A1 TYR 423 HD2 0.03 -0.23 0.07 -0.04 7.15 6.99 1xc5A1 TYR 423 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 1xc5A1 LYS 424 H 0.42 -0.15 -0.64 -0.55 8.42 7.50 1xc5A1 LYS 424 HA 0.08 0.25 0.81 -0.75 4.32 4.70 1xc5A1 LYS 424 HB2 0.16 -0.07 -0.00 -0.04 1.87 1.92 1xc5A1 LYS 424 HB3 0.07 0.05 0.02 -0.04 1.79 1.88 1xc5A1 LYS 424 HG2 -0.03 0.09 -0.09 -0.04 1.46 1.39 1xc5A1 LYS 424 HG3 -0.07 -0.06 -0.07 -0.04 1.46 1.22 1xc5A1 LYS 424 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1xc5A1 LYS 424 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1xc5A1 LYS 424 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.81 1xc5A1 LYS 424 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.88 1xc5A1 ASP 425 H 0.17 0.06 -0.12 -0.55 8.40 7.97 1xc5A1 ASP 425 HA 0.10 0.19 0.77 -0.75 4.63 4.93 1xc5A1 ASP 425 HB2 0.26 -0.01 0.08 -0.04 2.71 3.00 1xc5A1 ASP 425 HB3 0.24 -0.02 0.18 -0.04 2.70 3.06 1xc5A1 ARG 426 H 0.03 0.22 -0.50 -0.55 8.46 7.66 1xc5A1 ARG 426 HA -0.10 0.06 0.41 -0.75 4.34 3.95 1xc5A1 ARG 426 HB2 0.00 0.04 0.00 -0.04 1.90 1.90 1xc5A1 ARG 426 HB3 -0.01 0.05 -0.04 -0.04 1.80 1.76 1xc5A1 ARG 426 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.60 1xc5A1 ARG 426 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.58 1xc5A1 ARG 426 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1xc5A1 ARG 426 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 1xc5A1 GLN 427 H -0.04 0.14 -0.47 -0.55 8.47 7.55 1xc5A1 GLN 427 HA -0.11 0.20 0.70 -0.75 4.36 4.41 1xc5A1 GLN 427 HB2 -0.04 0.04 0.16 -0.04 2.15 2.27 1xc5A1 GLN 427 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1xc5A1 GLN 427 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1xc5A1 GLN 427 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1xc5A1 GLN 427 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 1xc5A1 GLN 427 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1xc5A1 VAL 428 H -0.26 0.28 -0.71 -0.55 8.24 6.99 1xc5A1 VAL 428 HA -0.33 0.52 0.59 -0.75 4.13 4.16 1xc5A1 VAL 428 HB -0.60 0.25 0.07 -0.04 2.12 1.80 1xc5A1 VAL 428 HG13 -1.03 -0.06 -0.10 -0.04 0.97 -0.26 1xc5A1 VAL 428 HG23 0.16 -0.07 0.00 -0.04 0.95 1.00 1xc5A1 MET 429 H -0.50 0.17 -0.08 -0.55 8.47 7.50 1xc5A1 MET 429 HA -0.83 0.06 0.26 -0.75 4.52 3.26 1xc5A1 MET 429 HB2 -0.20 0.03 0.04 -0.04 2.15 1.98 1xc5A1 MET 429 HB3 -0.31 0.04 0.05 -0.04 2.03 1.77 1xc5A1 MET 429 HG2 -0.25 -0.15 0.00 -0.04 2.63 2.19 1xc5A1 MET 429 HG3 -0.15 0.01 -0.12 -0.04 2.56 2.25 1xc5A1 MET 429 HE3 -0.08 -0.02 0.01 -0.04 2.10 1.97 1xc5A1 ASN 430 H -0.32 -0.01 -0.98 -0.55 8.53 6.67 1xc5A1 ASN 430 HA -0.06 0.22 0.79 -0.75 4.76 4.96 1xc5A1 ASN 430 HB2 -0.10 -0.04 -0.09 -0.04 2.88 2.61 1xc5A1 ASN 430 HB3 -0.05 0.01 0.14 -0.04 2.79 2.85 1xc5A1 ASN 430 HD21 -0.07 -0.03 -0.11 -0.04 7.03 6.78 1xc5A1 ASN 430 HD22 -0.03 0.00 -0.08 -0.04 7.74 7.59 1xc5A1 MET 431 H -0.42 0.76 -0.29 -0.55 8.47 7.97 1xc5A1 MET 431 HA 0.07 0.01 0.32 -0.75 4.52 4.17 1xc5A1 MET 431 HB2 -0.06 0.01 -0.34 -0.04 2.15 1.72 1xc5A1 MET 431 HB3 -0.00 -0.12 0.15 -0.04 2.03 2.02 1xc5A1 MET 431 HG2 0.02 -0.04 0.17 -0.04 2.63 2.75 1xc5A1 MET 431 HG3 -0.01 0.15 0.19 -0.04 2.56 2.85 1xc5A1 MET 431 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 1xc5A1 TRP 432 H 0.53 0.23 0.08 -0.55 7.97 8.27 1xc5A1 TRP 432 HA 0.16 0.03 0.83 -0.75 4.62 4.88 1xc5A1 TRP 432 HB2 0.13 0.03 0.21 -0.04 3.23 3.56 1xc5A1 TRP 432 HB3 0.43 -0.09 0.04 -0.04 3.23 3.57 1xc5A1 TRP 432 HD1 -0.08 -0.08 0.12 -0.04 7.22 7.14 1xc5A1 TRP 432 HE1 -0.08 0.21 -0.25 -0.04 10.20 10.04 1xc5A1 TRP 432 HE3 -2.27 -0.10 -0.09 -0.04 7.59 5.09 1xc5A1 TRP 432 HZ2 -0.07 0.12 -0.12 -0.04 7.44 7.33 1xc5A1 TRP 432 HZ3 -0.81 -0.03 -0.08 -0.04 7.13 6.17 1xc5A1 TRP 432 HH2 -0.26 -0.01 -0.08 -0.04 7.19 6.80 1xc5A1 SER 433 H 0.24 0.24 0.20 -0.55 8.46 8.59 1xc5A1 SER 433 HA 0.12 0.22 0.44 -0.75 4.49 4.52 1xc5A1 SER 433 HB2 0.10 0.18 0.16 -0.04 3.95 4.35 1xc5A1 SER 433 HB3 0.10 -0.25 0.08 -0.04 3.93 3.81 1xc5A1 GLU 434 H 0.06 0.23 0.17 -0.55 8.60 8.51 1xc5A1 GLU 434 HA 0.05 0.14 0.36 -0.75 4.29 4.09 1xc5A1 GLU 434 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 1xc5A1 GLU 434 HB3 0.02 0.01 0.00 -0.04 1.99 1.99 1xc5A1 GLU 434 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 1xc5A1 GLU 434 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1xc5A1 GLN 435 H 0.06 0.05 -0.23 -0.55 8.47 7.79 1xc5A1 GLN 435 HA 0.01 0.19 0.52 -0.75 4.36 4.33 1xc5A1 GLN 435 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 1xc5A1 GLN 435 HB3 0.04 0.03 -0.07 -0.04 2.02 1.98 1xc5A1 GLN 435 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 1xc5A1 GLN 435 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 1xc5A1 GLN 435 HE21 0.00 0.02 -0.04 -0.04 6.97 6.92 1xc5A1 GLN 435 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 1xc5A1 GLU 436 H 0.12 0.01 -0.27 -0.55 8.60 7.91 1xc5A1 GLU 436 HA 0.02 0.10 0.48 -0.75 4.29 4.14 1xc5A1 GLU 436 HB2 0.63 0.02 0.15 -0.04 2.09 2.85 1xc5A1 GLU 436 HB3 0.64 0.03 0.10 -0.04 1.99 2.72 1xc5A1 GLU 436 HG2 0.17 -0.14 0.16 -0.04 2.34 2.49 1xc5A1 GLU 436 HG3 0.18 0.18 0.14 -0.04 2.34 2.81 1xc5A1 LYS 437 H 0.32 0.98 -0.08 -0.55 8.42 9.08 1xc5A1 LYS 437 HA 0.69 -0.06 0.29 -0.75 4.32 4.49 1xc5A1 LYS 437 HB2 0.16 0.12 -0.02 -0.04 1.87 2.08 1xc5A1 LYS 437 HB3 0.29 -0.04 0.01 -0.04 1.79 2.01 1xc5A1 LYS 437 HG2 0.42 -0.09 0.01 -0.04 1.46 1.77 1xc5A1 LYS 437 HG3 0.41 0.15 -0.29 -0.04 1.46 1.69 1xc5A1 LYS 437 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.49 1xc5A1 LYS 437 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 1xc5A1 LYS 437 HE2 0.05 0.14 -0.05 -0.04 2.99 3.09 1xc5A1 LYS 437 HE3 0.10 -0.09 -0.71 -0.04 2.99 2.25 1xc5A1 GLU 438 H -0.08 0.12 -1.37 -0.55 8.60 6.73 1xc5A1 GLU 438 HA -0.01 0.04 0.33 -0.75 4.29 3.90 1xc5A1 GLU 438 HB2 -0.03 0.08 0.13 -0.04 2.09 2.23 1xc5A1 GLU 438 HB3 -0.06 0.02 0.01 -0.04 1.99 1.91 1xc5A1 GLU 438 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1xc5A1 GLU 438 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1xc5A1 THR 439 H -0.48 0.77 -0.09 -0.55 8.28 7.93 1xc5A1 THR 439 HA -0.09 0.14 0.67 -0.75 4.39 4.36 1xc5A1 THR 439 HB -0.38 0.05 0.18 -0.04 4.32 4.13 1xc5A1 THR 439 HG23 0.30 -0.01 -0.12 -0.04 1.22 1.34 1xc5A1 PHE 440 H -1.30 0.28 0.03 -0.55 8.34 6.79 1xc5A1 PHE 440 HA 0.41 0.07 0.47 -0.75 4.62 4.82 1xc5A1 PHE 440 HB2 -0.48 0.05 -0.08 -0.04 3.15 2.60 1xc5A1 PHE 440 HB3 0.07 0.05 0.04 -0.04 3.06 3.18 1xc5A1 PHE 440 HD2 0.43 0.03 -0.02 -0.04 7.28 7.68 1xc5A1 PHE 440 HE2 0.39 -0.04 -0.17 -0.04 7.38 7.53 1xc5A1 PHE 440 HZ 0.22 -0.09 -0.07 -0.04 7.32 7.33 1xc5A1 ARG 441 H 0.07 0.56 -0.18 -0.55 8.46 8.35 1xc5A1 ARG 441 HA 0.19 0.02 0.43 -0.75 4.34 4.23 1xc5A1 ARG 441 HB2 0.41 -0.02 0.11 -0.04 1.90 2.36 1xc5A1 ARG 441 HB3 0.14 0.07 0.01 -0.04 1.80 1.98 1xc5A1 ARG 441 HG2 0.17 0.00 -0.11 -0.04 1.67 1.68 1xc5A1 ARG 441 HG3 0.31 -0.06 0.03 -0.04 1.67 1.91 1xc5A1 ARG 441 HD2 0.17 -0.02 -0.04 -0.04 3.22 3.29 1xc5A1 ARG 441 HD3 0.08 0.01 -0.08 -0.04 3.22 3.19 1xc5A1 GLU 442 H 0.06 0.21 -0.58 -0.55 8.60 7.75 1xc5A1 GLU 442 HA 0.06 0.08 0.45 -0.75 4.29 4.13 1xc5A1 GLU 442 HB2 -0.00 0.24 0.22 -0.04 2.09 2.51 1xc5A1 GLU 442 HB3 -0.02 0.07 0.24 -0.04 1.99 2.24 1xc5A1 GLU 442 HG2 -0.04 -0.05 -0.18 -0.04 2.34 2.03 1xc5A1 GLU 442 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1xc5A1 LYS 443 H 0.14 0.49 -0.11 -0.55 8.42 8.39 1xc5A1 LYS 443 HA 0.14 0.11 0.47 -0.75 4.32 4.28 1xc5A1 LYS 443 HB2 0.40 0.16 0.20 -0.04 1.87 2.59 1xc5A1 LYS 443 HB3 0.45 -0.15 -0.03 -0.04 1.79 2.02 1xc5A1 LYS 443 HG2 -0.09 -0.03 -0.05 -0.04 1.46 1.25 1xc5A1 LYS 443 HG3 0.03 0.02 0.02 -0.04 1.46 1.48 1xc5A1 LYS 443 HD2 -0.80 0.17 0.05 -0.04 1.69 1.07 1xc5A1 LYS 443 HD3 -1.53 -0.04 0.01 -0.04 1.68 0.08 1xc5A1 LYS 443 HE2 -0.13 -0.07 -0.12 -0.04 2.99 2.63 1xc5A1 LYS 443 HE3 -0.30 0.01 0.02 -0.04 2.99 2.68 1xc5A1 PHE 444 H 0.36 0.49 -0.18 -0.55 8.34 8.45 1xc5A1 PHE 444 HA 0.21 -0.03 0.47 -0.75 4.62 4.51 1xc5A1 PHE 444 HB2 0.18 -0.08 0.13 -0.04 3.15 3.34 1xc5A1 PHE 444 HB3 0.11 0.14 0.11 -0.04 3.06 3.38 1xc5A1 PHE 444 HD2 0.29 -0.02 -0.09 -0.04 7.28 7.43 1xc5A1 PHE 444 HE2 -0.20 0.03 0.01 -0.04 7.38 7.18 1xc5A1 PHE 444 HZ -0.19 0.06 0.04 -0.04 7.32 7.18 1xc5A1 MET 445 H 0.22 0.18 -0.64 -0.55 8.47 7.69 1xc5A1 MET 445 HA 0.10 0.03 0.46 -0.75 4.52 4.36 1xc5A1 MET 445 HB2 0.10 0.05 0.27 -0.04 2.15 2.53 1xc5A1 MET 445 HB3 0.06 -0.05 -0.01 -0.04 2.03 1.98 1xc5A1 MET 445 HG2 0.26 -0.06 0.02 -0.04 2.63 2.80 1xc5A1 MET 445 HG3 0.13 -0.08 -0.05 -0.04 2.56 2.53 1xc5A1 MET 445 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.13 1xc5A1 GLN 446 H 0.03 0.47 -0.17 -0.55 8.47 8.25 1xc5A1 GLN 446 HA -0.11 0.03 0.46 -0.75 4.36 3.98 1xc5A1 GLN 446 HB2 -0.09 0.18 0.18 -0.04 2.15 2.38 1xc5A1 GLN 446 HB3 -0.36 -0.03 0.09 -0.04 2.02 1.68 1xc5A1 GLN 446 HG2 -0.34 -0.04 -0.02 -0.04 2.40 1.96 1xc5A1 GLN 446 HG3 -0.15 0.00 0.10 -0.04 2.39 2.29 1xc5A1 GLN 446 HE21 -0.06 0.08 0.01 -0.04 6.97 6.96 1xc5A1 GLN 446 HE22 -0.06 -0.05 -0.02 -0.04 7.69 7.52 1xc5A1 HIS 447 H 0.00 0.48 -0.36 -0.55 8.41 7.99 1xc5A1 HIS 447 HA -0.05 0.19 0.77 -0.75 4.63 4.78 1xc5A1 HIS 447 HB2 -0.01 -0.11 0.17 -0.04 3.26 3.27 1xc5A1 HIS 447 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.09 1xc5A1 HIS 447 HD2 -0.00 0.06 -0.03 -0.04 6.97 6.95 1xc5A1 HIS 447 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1xc5A1 PRO 448 HA -0.21 0.03 0.33 -0.51 4.44 4.08 1xc5A1 PRO 448 HB2 -0.07 0.00 0.06 -0.04 2.28 2.22 1xc5A1 PRO 448 HB3 -0.07 0.01 0.08 -0.04 2.02 2.00 1xc5A1 PRO 448 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.98 1xc5A1 PRO 448 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1xc5A1 PRO 448 HD2 -0.07 0.17 0.23 -0.04 3.68 3.97 1xc5A1 PRO 448 HD3 -0.08 0.29 -0.26 -0.04 3.65 3.56 1xc5A1 LYS 449 H -0.63 0.15 0.22 -0.55 8.42 7.61 1xc5A1 LYS 449 HA -0.44 -0.10 0.42 -0.75 4.32 3.43 1xc5A1 LYS 449 HB2 -0.11 -0.03 -0.07 -0.04 1.87 1.61 1xc5A1 LYS 449 HB3 -0.08 0.11 0.18 -0.04 1.79 1.95 1xc5A1 LYS 449 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 1xc5A1 LYS 449 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.31 1xc5A1 LYS 449 HD2 0.10 -0.04 0.04 -0.04 1.69 1.75 1xc5A1 LYS 449 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1xc5A1 LYS 449 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 1xc5A1 LYS 449 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1xc5A1 ASN 450 H -0.28 -0.05 0.12 -0.55 8.53 7.77 1xc5A1 ASN 450 HA 0.01 0.31 0.91 -0.75 4.76 5.24 1xc5A1 ASN 450 HB2 0.01 -0.14 -0.01 -0.04 2.88 2.71 1xc5A1 ASN 450 HB3 0.01 0.23 -0.22 -0.04 2.79 2.77 1xc5A1 ASN 450 HD21 -0.13 -0.03 0.06 -0.04 7.03 6.89 1xc5A1 ASN 450 HD22 0.06 -0.01 0.03 -0.04 7.74 7.77 1xc5A1 PHE 451 H 0.37 0.09 0.17 -0.55 8.34 8.43 1xc5A1 PHE 451 HA 0.17 -0.07 0.33 -0.75 4.62 4.30 1xc5A1 PHE 451 HB2 0.15 0.03 -0.27 -0.04 3.15 3.02 1xc5A1 PHE 451 HB3 0.07 0.06 0.23 -0.04 3.06 3.38 1xc5A1 PHE 451 HD2 0.27 -0.04 0.05 -0.04 7.28 7.52 1xc5A1 PHE 451 HE2 -0.18 -0.01 -0.05 -0.04 7.38 7.11 1xc5A1 PHE 451 HZ -0.10 0.01 -0.31 -0.04 7.32 6.88 1xc5A1 GLY 452 H 0.10 -0.23 -0.18 -0.55 8.43 7.57 1xc5A1 GLY 452 HA2 0.00 0.20 0.66 -0.51 4.01 4.36 1xc5A1 GLY 452 HA3 0.02 0.18 0.19 -0.51 4.01 3.88 1xc5A1 LEU 453 H -0.04 0.10 0.08 -0.55 8.37 7.95 1xc5A1 LEU 453 HA -0.02 0.23 0.57 -0.75 4.35 4.38 1xc5A1 LEU 453 HB2 -0.25 0.10 0.05 -0.04 1.64 1.50 1xc5A1 LEU 453 HB3 -0.49 -0.01 0.10 -0.04 1.64 1.19 1xc5A1 LEU 453 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 1xc5A1 LEU 453 HD13 -0.22 0.03 -0.03 -0.04 0.93 0.68 1xc5A1 LEU 453 HD23 0.09 -0.01 -0.26 -0.04 0.89 0.66 1xc5A1 ILE 454 H 0.08 -0.04 -0.00 -0.55 8.25 7.73 1xc5A1 ILE 454 HA 0.58 0.13 0.38 -0.75 4.18 4.52 1xc5A1 ILE 454 HB 0.35 0.04 -0.01 -0.04 1.89 2.22 1xc5A1 ILE 454 HG12 0.28 -0.02 0.08 -0.04 1.49 1.79 1xc5A1 ILE 454 HG13 0.41 0.04 0.17 -0.04 1.21 1.78 1xc5A1 ILE 454 HG23 0.19 -0.03 -0.05 -0.04 0.93 1.00 1xc5A1 ILE 454 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 1xc5A1 ALA 455 H -0.07 -0.07 -0.57 -0.55 8.40 7.14 1xc5A1 ALA 455 HA -0.26 0.30 0.49 -0.75 4.34 4.12 1xc5A1 ALA 455 HB3 -0.25 -0.04 -0.36 -0.04 1.41 0.71 1xc5A1 SER 456 H -0.10 0.16 -0.93 -0.55 8.46 7.04 1xc5A1 SER 456 HA -0.08 0.20 0.85 -0.75 4.49 4.71 1xc5A1 SER 456 HB2 -0.03 0.13 0.05 -0.04 3.95 4.06 1xc5A1 SER 456 HB3 0.00 -0.09 0.23 -0.04 3.93 4.03 1xc5A1 PHE 457 H -0.08 0.31 0.03 -0.55 8.34 8.04 1xc5A1 PHE 457 HA -0.02 0.13 0.66 -0.75 4.62 4.64 1xc5A1 PHE 457 HB2 0.02 -0.07 0.12 -0.04 3.15 3.17 1xc5A1 PHE 457 HB3 0.01 0.06 0.10 -0.04 3.06 3.19 1xc5A1 PHE 457 HD2 0.04 0.04 -0.11 -0.04 7.28 7.21 1xc5A1 PHE 457 HE2 0.14 -0.12 0.01 -0.04 7.38 7.37 1xc5A1 PHE 457 HZ 0.20 -0.10 -0.33 -0.04 7.32 7.05 1xc5A1 LEU 458 H -0.82 0.18 -0.23 -0.55 8.37 6.95 1xc5A1 LEU 458 HA -0.15 0.38 0.81 -0.75 4.35 4.64 1xc5A1 LEU 458 HB2 -0.21 -0.11 0.19 -0.04 1.64 1.47 1xc5A1 LEU 458 HB3 -0.18 0.09 0.09 -0.04 1.64 1.60 1xc5A1 LEU 458 HG -2.15 0.01 0.13 -0.04 1.64 -0.40 1xc5A1 LEU 458 HD13 -0.36 -0.14 -0.06 -0.04 0.93 0.33 1xc5A1 LEU 458 HD23 0.12 -0.05 -0.01 -0.04 0.89 0.91 1xc5A1 GLU 459 H -0.14 0.23 -0.87 -0.55 8.60 7.27 1xc5A1 GLU 459 HA -0.11 0.14 0.10 -0.75 4.29 3.67 1xc5A1 GLU 459 HB2 -0.09 0.06 -0.04 -0.04 2.09 1.99 1xc5A1 GLU 459 HB3 -0.10 -0.13 -0.11 -0.04 1.99 1.61 1xc5A1 GLU 459 HG2 -0.07 -0.02 -0.12 -0.04 2.34 2.10 1xc5A1 GLU 459 HG3 -0.07 0.02 -0.29 -0.04 2.34 1.96 1xc5A1 ARG 460 H -0.12 0.00 -0.29 -0.55 8.46 7.50 1xc5A1 ARG 460 HA -0.10 -0.01 0.31 -0.75 4.34 3.79 1xc5A1 ARG 460 HB2 -0.14 -0.00 0.01 -0.04 1.90 1.73 1xc5A1 ARG 460 HB3 -0.17 -0.01 0.01 -0.04 1.80 1.59 1xc5A1 ARG 460 HG2 -0.09 -0.03 0.00 -0.04 1.67 1.51 1xc5A1 ARG 460 HG3 -0.09 0.03 0.05 -0.04 1.67 1.62 1xc5A1 ARG 460 HD2 -0.08 -0.03 -0.05 -0.04 3.22 3.02 1xc5A1 ARG 460 HD3 -0.09 -0.05 -0.12 -0.04 3.22 2.91 1xc5A1 LYS 461 H -0.18 0.92 -0.55 -0.55 8.42 8.05 1xc5A1 LYS 461 HA -0.10 0.09 0.85 -0.75 4.32 4.41 1xc5A1 LYS 461 HB2 -0.09 -0.07 0.01 -0.04 1.87 1.68 1xc5A1 LYS 461 HB3 0.09 0.00 -0.07 -0.04 1.79 1.77 1xc5A1 LYS 461 HG2 -0.25 0.18 0.00 -0.04 1.46 1.35 1xc5A1 LYS 461 HG3 -0.24 -0.09 -0.02 -0.04 1.46 1.07 1xc5A1 LYS 461 HD2 -1.05 -0.07 -0.13 -0.04 1.69 0.40 1xc5A1 LYS 461 HD3 -0.95 0.08 -0.17 -0.04 1.68 0.60 1xc5A1 LYS 461 HE2 -0.55 -0.23 -0.04 -0.04 2.99 2.14 1xc5A1 LYS 461 HE3 -0.31 0.04 -0.51 -0.04 2.99 2.16 1xc5A1 THR 462 H -0.06 0.14 0.03 -0.55 8.28 7.83 1xc5A1 THR 462 HA -0.10 0.40 0.55 -0.75 4.39 4.49 1xc5A1 THR 462 HB -0.04 -0.29 0.03 -0.04 4.32 3.97 1xc5A1 THR 462 HG23 -0.04 0.01 0.09 -0.04 1.22 1.24 1xc5A1 VAL 463 H -0.09 0.25 0.15 -0.55 8.24 8.00 1xc5A1 VAL 463 HA -0.39 0.03 0.37 -0.75 4.13 3.38 1xc5A1 VAL 463 HB -0.02 -0.09 0.20 -0.04 2.12 2.17 1xc5A1 VAL 463 HG13 0.11 -0.00 0.03 -0.04 0.97 1.07 1xc5A1 VAL 463 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.81 1xc5A1 ALA 464 H -0.01 0.15 0.02 -0.55 8.40 8.01 1xc5A1 ALA 464 HA 0.10 0.14 0.47 -0.75 4.34 4.29 1xc5A1 ALA 464 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 1xc5A1 GLU 465 H -0.01 -0.01 -0.61 -0.55 8.60 7.43 1xc5A1 GLU 465 HA 0.09 0.18 0.62 -0.75 4.29 4.43 1xc5A1 GLU 465 HB2 0.02 0.01 0.05 -0.04 2.09 2.12 1xc5A1 GLU 465 HB3 -0.00 -0.14 0.08 -0.04 1.99 1.89 1xc5A1 GLU 465 HG2 0.03 0.03 0.09 -0.04 2.34 2.44 1xc5A1 GLU 465 HG3 0.08 0.01 0.19 -0.04 2.34 2.58 1xc5A1 CYS 466 H -0.07 0.29 -0.48 -0.55 8.50 7.68 1xc5A1 CYS 466 HA 0.23 0.10 0.47 -0.75 4.58 4.63 1xc5A1 CYS 466 HB2 -0.40 0.21 -0.06 -0.04 2.97 2.68 1xc5A1 CYS 466 HB3 -1.17 0.11 0.09 -0.04 2.97 1.96 1xc5A1 VAL 467 H 0.20 0.30 -0.33 -0.55 8.24 7.86 1xc5A1 VAL 467 HA 0.51 -0.00 0.36 -0.75 4.13 4.25 1xc5A1 VAL 467 HB 0.31 0.06 0.12 -0.04 2.12 2.57 1xc5A1 VAL 467 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.08 1xc5A1 VAL 467 HG23 0.40 -0.01 0.03 -0.04 0.95 1.33 1xc5A1 LEU 468 H 0.28 0.26 -0.91 -0.55 8.37 7.45 1xc5A1 LEU 468 HA 0.28 0.04 0.36 -0.75 4.35 4.28 1xc5A1 LEU 468 HB2 0.37 0.23 0.07 -0.04 1.64 2.27 1xc5A1 LEU 468 HB3 0.54 0.07 0.06 -0.04 1.64 2.27 1xc5A1 LEU 468 HG 0.35 -0.04 0.05 -0.04 1.64 1.95 1xc5A1 LEU 468 HD13 0.30 -0.03 -0.04 -0.04 0.93 1.12 1xc5A1 LEU 468 HD23 0.17 0.02 0.09 -0.04 0.89 1.12 1xc5A1 TYR 469 H -0.13 0.49 -0.57 -0.55 8.29 7.52 1xc5A1 TYR 469 HA -2.08 0.16 0.84 -0.75 4.56 2.74 1xc5A1 TYR 469 HB2 -4.88 -0.03 0.01 -0.04 3.06 -1.88 1xc5A1 TYR 469 HB3 -1.27 0.31 0.13 -0.04 2.98 2.10 1xc5A1 TYR 469 HD2 -0.23 -0.02 -0.13 -0.04 7.15 6.73 1xc5A1 TYR 469 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.82 1xc5A1 TYR 470 H 0.08 0.22 0.03 -0.55 8.29 8.07 1xc5A1 TYR 470 HA -0.40 0.13 0.61 -0.75 4.56 4.15 1xc5A1 TYR 470 HB2 -0.12 0.04 0.06 -0.04 3.06 3.00 1xc5A1 TYR 470 HB3 -0.01 0.01 0.13 -0.04 2.98 3.07 1xc5A1 TYR 470 HD2 -0.01 0.04 0.05 -0.04 7.15 7.19 1xc5A1 TYR 470 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1xc5A1 TYR 471 H -0.60 0.46 0.09 -0.55 8.29 7.68 1xc5A1 TYR 471 HA -0.81 0.09 0.43 -0.75 4.56 3.52 1xc5A1 TYR 471 HB2 -0.47 0.02 0.09 -0.04 3.06 2.66 1xc5A1 TYR 471 HB3 -0.97 0.03 0.11 -0.04 2.98 2.10 1xc5A1 TYR 471 HD2 -0.12 0.12 -0.06 -0.04 7.15 7.05 1xc5A1 TYR 471 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1xc5A1 LEU 472 H -0.60 0.03 -0.96 -0.55 8.37 6.30 1xc5A1 LEU 472 HA -0.38 0.20 0.67 -0.75 4.35 4.08 1xc5A1 LEU 472 HB2 -0.42 0.07 -0.05 -0.04 1.64 1.20 1xc5A1 LEU 472 HB3 -0.16 -0.02 -0.04 -0.04 1.64 1.37 1xc5A1 LEU 472 HG -0.41 -0.02 -0.04 -0.04 1.64 1.13 1xc5A1 LEU 472 HD13 -1.54 -0.07 -0.26 -0.04 0.93 -0.98 1xc5A1 LEU 472 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 1xc5A1 THR 473 H -0.36 0.22 -0.21 -0.55 8.28 7.37 1xc5A1 THR 473 HA -0.10 0.08 0.40 -0.75 4.39 4.03 1xc5A1 THR 473 HB 0.02 -0.05 0.04 -0.04 4.32 4.30 1xc5A1 THR 473 HG23 -0.59 -0.01 0.12 -0.04 1.22 0.70 1xc5A1 LYS 474 H -0.11 0.35 -0.36 -0.55 8.42 7.76 1xc5A1 LYS 474 HA 0.14 -0.06 0.83 -0.75 4.32 4.47 1xc5A1 LYS 474 HB2 -0.17 0.13 0.02 -0.04 1.87 1.81 1xc5A1 LYS 474 HB3 -0.24 -0.20 0.11 -0.04 1.79 1.42 1xc5A1 LYS 474 HG2 -1.32 0.01 -0.18 -0.04 1.46 -0.07 1xc5A1 LYS 474 HG3 -0.20 0.02 -0.04 -0.04 1.46 1.20 1xc5A1 LYS 474 HD2 -0.24 0.13 -0.09 -0.04 1.69 1.45 1xc5A1 LYS 474 HD3 -0.20 -0.04 -0.07 -0.04 1.68 1.33 1xc5A1 LYS 474 HE2 -0.19 0.01 -0.06 -0.04 2.99 2.71 1xc5A1 LYS 474 HE3 0.16 -0.02 -0.09 -0.04 2.99 3.00 1xc5A1 LYS 475 H -0.06 0.43 -0.84 -0.55 8.42 7.39 1xc5A1 LYS 475 HA -0.02 0.16 0.73 -0.75 4.32 4.43 1xc5A1 LYS 475 HB2 -0.06 0.32 0.20 -0.04 1.87 2.29 1xc5A1 LYS 475 HB3 -0.08 0.12 0.20 -0.04 1.79 1.99 1xc5A1 LYS 475 HG2 -0.01 -0.02 0.18 -0.04 1.46 1.57 1xc5A1 LYS 475 HG3 0.01 -0.02 0.13 -0.04 1.46 1.54 1xc5A1 LYS 475 HD2 0.11 0.09 0.05 -0.04 1.69 1.90 1xc5A1 LYS 475 HD3 0.04 -0.03 0.04 -0.04 1.68 1.69 1xc5A1 LYS 475 HE2 0.06 -0.00 0.03 -0.04 2.99 3.03 1xc5A1 LYS 475 HE3 0.12 -0.02 0.01 -0.04 2.99 3.06 1xc5A1 ASN 476 H 0.01 -0.21 -0.67 -0.55 8.53 7.12 1xc5A1 ASN 476 HA 0.01 0.09 0.34 -0.75 4.76 4.45 1xc5A1 ASN 476 HB2 -0.00 0.26 -0.02 -0.04 2.88 3.08 1xc5A1 ASN 476 HB3 0.00 -0.02 -0.15 -0.04 2.79 2.58 1xc5A1 ASN 476 HD21 0.00 0.08 0.11 -0.04 7.03 7.18 1xc5A1 ASN 476 HD22 0.01 -0.04 0.04 -0.04 7.74 7.70 1xc5A1 GLU 477 H 0.05 0.00 0.07 -0.55 8.60 8.18 1xc5A1 GLU 477 HA 0.04 0.24 0.82 -0.75 4.29 4.64 1xc5A1 GLU 477 HB2 0.03 0.06 0.09 -0.04 2.09 2.22 1xc5A1 GLU 477 HB3 0.20 -0.07 0.06 -0.04 1.99 2.13 1xc5A1 GLU 477 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1xc5A1 GLU 477 HG3 0.04 0.03 0.05 -0.04 2.34 2.43 1xc5A1 ASN 478 H 0.07 -0.11 0.06 -0.55 8.53 7.99 1xc5A1 ASN 478 HA -0.02 0.09 0.39 -0.75 4.76 4.47 1xc5A1 ASN 478 HB2 0.03 0.26 -0.09 -0.04 2.88 3.03 1xc5A1 ASN 478 HB3 0.00 -0.04 0.20 -0.04 2.79 2.91 1xc5A1 ASN 478 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 1xc5A1 ASN 478 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1xc5A1 TYR 479 H 0.16 0.04 -0.11 -0.55 8.29 7.83 1xc5A1 TYR 479 HA -0.00 0.25 0.68 -0.75 4.56 4.74 1xc5A1 TYR 479 HB2 -0.00 0.04 0.12 -0.04 3.06 3.18 1xc5A1 TYR 479 HB3 -0.01 0.02 -0.07 -0.04 2.98 2.88 1xc5A1 TYR 479 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.05 1xc5A1 TYR 479 HE2 -0.05 -0.08 -0.33 -0.04 6.85 6.34 1xc5A1 LYS 480 H -0.11 0.17 -0.71 -0.55 8.42 7.22 1xc5A1 LYS 480 HA -0.25 0.14 0.33 -0.75 4.32 3.79 1xc5A1 LYS 480 HB2 -0.08 0.03 0.02 -0.04 1.87 1.80 1xc5A1 LYS 480 HB3 -0.16 -0.03 -0.02 -0.04 1.79 1.54 1xc5A1 LYS 480 HG2 -0.05 0.05 -0.05 -0.04 1.46 1.36 1xc5A1 LYS 480 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 1xc5A1 LYS 480 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.61 1xc5A1 LYS 480 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.56 1xc5A1 LYS 480 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1xc5A1 LYS 480 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93