============================================================================= 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 -1.782 -9.201 8.630 -99.200 -91.000 TRP 20 1.040 -0.629 -2.972 -5.887 -99.200 -91.000 TRP6 20 1.020 0.614 -2.073 -4.095 -99.200 -91.000 PHE 28 1.000 -2.914 -2.191 -0.736 -99.200 -91.000 PHE 32 1.000 -0.868 8.618 -2.085 -99.200 -91.000 HIS 35 0.900 -1.106 8.647 6.854 -99.200 -91.000 PHE 39 1.000 3.611 6.024 -3.282 -99.200 -91.000 PHE 45 1.000 -0.538 0.513 5.383 -99.200 -91.000 TYR 57 0.840 -2.111 2.110 -4.221 -99.200 -91.000 TYR 58 0.840 1.054 6.877 -9.706 -99.200 -91.000 TYR 59 0.840 1.154 0.520 -12.980 -99.200 -91.000 TYR 67 0.840 -5.072 8.171 -8.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A2 ASN 413 H -0.00 0.18 0.13 -0.55 8.53 8.29 1xc5A2 ASN 413 HA -0.00 -0.04 0.12 -0.75 4.76 4.09 1xc5A2 ASN 413 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.86 1xc5A2 ASN 413 HB3 -0.00 0.00 -0.10 -0.04 2.79 2.65 1xc5A2 ASN 413 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 1xc5A2 ASN 413 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 1xc5A2 GLY 414 H -0.00 0.22 0.01 -0.55 8.43 8.11 1xc5A2 GLY 414 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 1xc5A2 GLY 414 HA3 -0.00 0.11 0.91 -0.51 4.01 4.52 1xc5A2 LEU 415 H 0.00 0.07 0.06 -0.55 8.37 7.95 1xc5A2 LEU 415 HA -0.00 0.23 0.93 -0.75 4.35 4.76 1xc5A2 LEU 415 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 1xc5A2 LEU 415 HB3 0.00 -0.08 0.13 -0.04 1.64 1.65 1xc5A2 LEU 415 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1xc5A2 LEU 415 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 1xc5A2 LEU 415 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1xc5A2 MET 416 H 0.00 -0.02 0.09 -0.55 8.47 7.99 1xc5A2 MET 416 HA 0.00 -0.02 0.31 -0.75 4.52 4.06 1xc5A2 MET 416 HB2 -0.00 0.20 -0.49 -0.04 2.15 1.81 1xc5A2 MET 416 HB3 -0.00 -0.06 0.12 -0.04 2.03 2.05 1xc5A2 MET 416 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1xc5A2 MET 416 HG3 -0.00 -0.04 -0.05 -0.04 2.56 2.42 1xc5A2 MET 416 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.01 1xc5A2 ALA 417 H -0.00 0.06 0.13 -0.55 8.40 8.05 1xc5A2 ALA 417 HA -0.00 0.00 0.32 -0.75 4.34 3.91 1xc5A2 ALA 417 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1xc5A2 ASP 418 H 0.01 -0.05 -0.07 -0.55 8.40 7.74 1xc5A2 ASP 418 HA 0.02 0.16 0.51 -0.75 4.63 4.56 1xc5A2 ASP 418 HB2 0.01 -0.10 0.03 -0.04 2.71 2.61 1xc5A2 ASP 418 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1xc5A2 PRO 419 HA 0.08 0.06 0.39 -0.51 4.44 4.45 1xc5A2 PRO 419 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 1xc5A2 PRO 419 HB3 0.03 -0.03 -0.02 -0.04 2.02 1.96 1xc5A2 PRO 419 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1xc5A2 PRO 419 HG3 0.01 0.15 0.09 -0.04 2.03 2.24 1xc5A2 PRO 419 HD2 0.01 -0.04 0.13 -0.04 3.68 3.74 1xc5A2 PRO 419 HD3 0.02 0.08 0.18 -0.04 3.65 3.89 1xc5A2 MET 420 H 0.15 0.20 0.19 -0.55 8.47 8.46 1xc5A2 MET 420 HA 0.02 0.17 0.87 -0.75 4.52 4.83 1xc5A2 MET 420 HB2 0.03 0.21 -0.05 -0.04 2.15 2.30 1xc5A2 MET 420 HB3 0.12 -0.12 0.24 -0.04 2.03 2.23 1xc5A2 MET 420 HG2 0.04 0.02 0.02 -0.04 2.63 2.67 1xc5A2 MET 420 HG3 0.18 -0.10 -0.14 -0.04 2.56 2.46 1xc5A2 MET 420 HE3 -0.11 0.00 -0.00 -0.04 2.10 1.95 1xc5A2 LYS 421 H 0.28 0.16 0.18 -0.55 8.42 8.48 1xc5A2 LYS 421 HA 0.45 -0.09 0.39 -0.75 4.32 4.33 1xc5A2 LYS 421 HB2 0.22 0.03 0.17 -0.04 1.87 2.26 1xc5A2 LYS 421 HB3 0.64 0.03 0.09 -0.04 1.79 2.51 1xc5A2 LYS 421 HG2 0.12 0.01 0.02 -0.04 1.46 1.56 1xc5A2 LYS 421 HG3 0.13 0.03 -0.02 -0.04 1.46 1.56 1xc5A2 LYS 421 HD2 0.44 0.00 -0.32 -0.04 1.69 1.77 1xc5A2 LYS 421 HD3 0.09 -0.10 -0.26 -0.04 1.68 1.36 1xc5A2 LYS 421 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1xc5A2 LYS 421 HE3 0.06 0.03 -0.05 -0.04 2.99 2.99 1xc5A2 VAL 422 H 0.08 -0.03 0.27 -0.55 8.24 8.00 1xc5A2 VAL 422 HA 0.08 0.06 0.34 -0.75 4.13 3.85 1xc5A2 VAL 422 HB 0.10 0.35 -0.20 -0.04 2.12 2.33 1xc5A2 VAL 422 HG13 0.14 0.07 -0.20 -0.04 0.97 0.94 1xc5A2 VAL 422 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.73 1xc5A2 TYR 423 H 0.61 0.48 0.21 -0.55 8.29 9.03 1xc5A2 TYR 423 HA 0.00 0.09 0.39 -0.75 4.56 4.29 1xc5A2 TYR 423 HB2 0.01 0.05 0.06 -0.04 3.06 3.14 1xc5A2 TYR 423 HB3 0.02 0.11 0.14 -0.04 2.98 3.20 1xc5A2 TYR 423 HD2 0.04 0.20 0.09 -0.04 7.15 7.44 1xc5A2 TYR 423 HE2 0.05 -0.01 -0.26 -0.04 6.85 6.59 1xc5A2 LYS 424 H -0.80 -0.06 -0.50 -0.55 8.42 6.50 1xc5A2 LYS 424 HA -0.15 0.20 0.66 -0.75 4.32 4.28 1xc5A2 LYS 424 HB2 -0.54 -0.07 0.01 -0.04 1.87 1.24 1xc5A2 LYS 424 HB3 -0.18 0.04 0.13 -0.04 1.79 1.74 1xc5A2 LYS 424 HG2 -0.14 0.07 -0.01 -0.04 1.46 1.34 1xc5A2 LYS 424 HG3 -0.70 -0.04 -0.05 -0.04 1.46 0.63 1xc5A2 LYS 424 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1xc5A2 LYS 424 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.49 1xc5A2 LYS 424 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1xc5A2 LYS 424 HE3 -0.05 0.01 0.04 -0.04 2.99 2.95 1xc5A2 ASP 425 H -0.08 0.84 -0.33 -0.55 8.40 8.27 1xc5A2 ASP 425 HA -0.00 0.11 0.56 -0.75 4.63 4.54 1xc5A2 ASP 425 HB2 0.14 -0.08 0.18 -0.04 2.71 2.90 1xc5A2 ASP 425 HB3 0.18 0.08 -0.08 -0.04 2.70 2.84 1xc5A2 ARG 426 H -0.05 0.27 0.00 -0.55 8.46 8.13 1xc5A2 ARG 426 HA -0.12 0.11 0.51 -0.75 4.34 4.09 1xc5A2 ARG 426 HB2 -0.02 0.03 0.09 -0.04 1.90 1.96 1xc5A2 ARG 426 HB3 -0.04 0.04 0.05 -0.04 1.80 1.81 1xc5A2 ARG 426 HG2 -0.07 -0.01 0.13 -0.04 1.67 1.67 1xc5A2 ARG 426 HG3 -0.03 0.02 0.03 -0.04 1.67 1.64 1xc5A2 ARG 426 HD2 -0.04 0.01 -0.13 -0.04 3.22 3.02 1xc5A2 ARG 426 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 1xc5A2 GLN 427 H -0.08 0.08 -0.37 -0.55 8.47 7.55 1xc5A2 GLN 427 HA -0.12 0.23 0.73 -0.75 4.36 4.45 1xc5A2 GLN 427 HB2 -0.05 0.06 0.14 -0.04 2.15 2.26 1xc5A2 GLN 427 HB3 -0.05 0.05 0.02 -0.04 2.02 2.01 1xc5A2 GLN 427 HG2 -0.04 -0.02 -0.07 -0.04 2.40 2.23 1xc5A2 GLN 427 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.37 1xc5A2 GLN 427 HE21 -0.02 0.04 -0.06 -0.04 6.97 6.88 1xc5A2 GLN 427 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.61 1xc5A2 VAL 428 H -0.27 0.24 -0.69 -0.55 8.24 6.97 1xc5A2 VAL 428 HA -0.28 0.49 0.42 -0.75 4.13 4.01 1xc5A2 VAL 428 HB -0.39 0.39 0.08 -0.04 2.12 2.16 1xc5A2 VAL 428 HG13 -0.94 -0.03 -0.18 -0.04 0.97 -0.22 1xc5A2 VAL 428 HG23 0.14 0.00 0.04 -0.04 0.95 1.09 1xc5A2 MET 429 H -0.52 0.15 -0.12 -0.55 8.47 7.43 1xc5A2 MET 429 HA -1.04 0.05 0.26 -0.75 4.52 3.04 1xc5A2 MET 429 HB2 -0.24 0.03 0.03 -0.04 2.15 1.93 1xc5A2 MET 429 HB3 -0.36 0.06 0.06 -0.04 2.03 1.75 1xc5A2 MET 429 HG2 -0.26 0.11 0.04 -0.04 2.63 2.48 1xc5A2 MET 429 HG3 -0.21 -0.04 -0.14 -0.04 2.56 2.14 1xc5A2 MET 429 HE3 -0.08 -0.02 -0.01 -0.04 2.10 1.95 1xc5A2 ASN 430 H -0.33 -0.02 -1.08 -0.55 8.53 6.55 1xc5A2 ASN 430 HA -0.05 0.21 0.78 -0.75 4.76 4.94 1xc5A2 ASN 430 HB2 -0.10 -0.04 -0.09 -0.04 2.88 2.61 1xc5A2 ASN 430 HB3 -0.03 0.01 0.14 -0.04 2.79 2.87 1xc5A2 ASN 430 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 1xc5A2 ASN 430 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.62 1xc5A2 MET 431 H -0.42 0.93 -0.22 -0.55 8.47 8.21 1xc5A2 MET 431 HA 0.10 0.01 0.30 -0.75 4.52 4.18 1xc5A2 MET 431 HB2 -0.05 0.03 -0.33 -0.04 2.15 1.77 1xc5A2 MET 431 HB3 0.01 -0.11 0.19 -0.04 2.03 2.07 1xc5A2 MET 431 HG2 0.04 -0.11 0.07 -0.04 2.63 2.59 1xc5A2 MET 431 HG3 0.04 0.09 0.28 -0.04 2.56 2.93 1xc5A2 MET 431 HE3 0.02 -0.03 0.02 -0.04 2.10 2.07 1xc5A2 TRP 432 H 0.56 0.22 0.09 -0.55 7.97 8.29 1xc5A2 TRP 432 HA 0.14 -0.02 0.68 -0.75 4.62 4.66 1xc5A2 TRP 432 HB2 0.23 0.02 0.12 -0.04 3.23 3.56 1xc5A2 TRP 432 HB3 0.39 -0.06 -0.01 -0.04 3.23 3.50 1xc5A2 TRP 432 HD1 -0.01 -0.05 0.10 -0.04 7.22 7.22 1xc5A2 TRP 432 HE1 0.00 0.17 -0.32 -0.04 10.20 10.01 1xc5A2 TRP 432 HE3 -2.12 -0.07 -0.11 -0.04 7.59 5.25 1xc5A2 TRP 432 HZ2 -0.06 0.13 -0.04 -0.04 7.44 7.43 1xc5A2 TRP 432 HZ3 -0.90 -0.01 -0.08 -0.04 7.13 6.10 1xc5A2 TRP 432 HH2 -0.32 -0.03 -0.06 -0.04 7.19 6.74 1xc5A2 SER 433 H 0.24 0.21 0.28 -0.55 8.46 8.65 1xc5A2 SER 433 HA 0.13 0.17 0.41 -0.75 4.49 4.44 1xc5A2 SER 433 HB2 0.11 0.18 0.21 -0.04 3.95 4.41 1xc5A2 SER 433 HB3 0.10 -0.31 0.11 -0.04 3.93 3.79 1xc5A2 GLU 434 H 0.07 0.24 0.19 -0.55 8.60 8.56 1xc5A2 GLU 434 HA 0.05 0.14 0.34 -0.75 4.29 4.07 1xc5A2 GLU 434 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 1xc5A2 GLU 434 HB3 0.02 0.01 0.00 -0.04 1.99 1.99 1xc5A2 GLU 434 HG2 0.01 0.03 0.00 -0.04 2.34 2.33 1xc5A2 GLU 434 HG3 0.00 0.00 0.09 -0.04 2.34 2.40 1xc5A2 GLN 435 H 0.06 -0.02 -0.51 -0.55 8.47 7.45 1xc5A2 GLN 435 HA -0.00 0.21 0.60 -0.75 4.36 4.42 1xc5A2 GLN 435 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 1xc5A2 GLN 435 HB3 0.01 0.05 -0.06 -0.04 2.02 1.98 1xc5A2 GLN 435 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 1xc5A2 GLN 435 HG3 -0.00 0.05 0.02 -0.04 2.39 2.41 1xc5A2 GLN 435 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 1xc5A2 GLN 435 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1xc5A2 GLU 436 H 0.11 0.03 -0.15 -0.55 8.60 8.04 1xc5A2 GLU 436 HA -0.04 0.12 0.52 -0.75 4.29 4.14 1xc5A2 GLU 436 HB2 0.24 -0.10 0.26 -0.04 2.09 2.45 1xc5A2 GLU 436 HB3 0.77 0.00 0.06 -0.04 1.99 2.79 1xc5A2 GLU 436 HG2 0.47 -0.02 0.08 -0.04 2.34 2.84 1xc5A2 GLU 436 HG3 0.15 0.03 0.08 -0.04 2.34 2.57 1xc5A2 LYS 437 H 0.21 0.97 -0.15 -0.55 8.42 8.90 1xc5A2 LYS 437 HA 0.45 -0.05 0.29 -0.75 4.32 4.26 1xc5A2 LYS 437 HB2 0.17 0.15 -0.08 -0.04 1.87 2.07 1xc5A2 LYS 437 HB3 0.05 0.07 -0.12 -0.04 1.79 1.74 1xc5A2 LYS 437 HG2 -0.09 -0.06 0.01 -0.04 1.46 1.28 1xc5A2 LYS 437 HG3 0.47 -0.06 -0.02 -0.04 1.46 1.81 1xc5A2 LYS 437 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.53 1xc5A2 LYS 437 HD3 -0.43 0.03 -0.00 -0.04 1.68 1.24 1xc5A2 LYS 437 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.88 1xc5A2 LYS 437 HE3 0.15 0.17 -0.14 -0.04 2.99 3.13 1xc5A2 GLU 438 H -0.13 0.17 -1.28 -0.55 8.60 6.82 1xc5A2 GLU 438 HA -0.05 0.06 0.32 -0.75 4.29 3.86 1xc5A2 GLU 438 HB2 -0.06 0.06 0.13 -0.04 2.09 2.18 1xc5A2 GLU 438 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 1xc5A2 GLU 438 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 1xc5A2 GLU 438 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.27 1xc5A2 THR 439 H -0.49 0.61 -0.19 -0.55 8.28 7.66 1xc5A2 THR 439 HA -0.10 0.15 0.66 -0.75 4.39 4.35 1xc5A2 THR 439 HB -0.37 0.07 0.16 -0.04 4.32 4.14 1xc5A2 THR 439 HG23 0.26 -0.01 -0.13 -0.04 1.22 1.29 1xc5A2 PHE 440 H -1.24 0.30 0.03 -0.55 8.34 6.88 1xc5A2 PHE 440 HA 0.47 0.08 0.47 -0.75 4.62 4.88 1xc5A2 PHE 440 HB2 -0.40 0.05 -0.09 -0.04 3.15 2.67 1xc5A2 PHE 440 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 1xc5A2 PHE 440 HD2 0.38 0.03 -0.03 -0.04 7.28 7.62 1xc5A2 PHE 440 HE2 0.36 -0.03 -0.21 -0.04 7.38 7.46 1xc5A2 PHE 440 HZ 0.24 -0.11 -0.11 -0.04 7.32 7.30 1xc5A2 ARG 441 H 0.18 0.56 -0.17 -0.55 8.46 8.48 1xc5A2 ARG 441 HA 0.40 0.01 0.43 -0.75 4.34 4.43 1xc5A2 ARG 441 HB2 0.21 -0.04 0.10 -0.04 1.90 2.12 1xc5A2 ARG 441 HB3 0.06 0.08 -0.01 -0.04 1.80 1.89 1xc5A2 ARG 441 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 1xc5A2 ARG 441 HG3 -0.11 -0.04 -0.01 -0.04 1.67 1.47 1xc5A2 ARG 441 HD2 -0.05 0.02 -0.11 -0.04 3.22 3.04 1xc5A2 ARG 441 HD3 -0.14 0.01 -0.06 -0.04 3.22 2.99 1xc5A2 GLU 442 H 0.08 0.18 -0.68 -0.55 8.60 7.63 1xc5A2 GLU 442 HA 0.04 0.09 0.47 -0.75 4.29 4.14 1xc5A2 GLU 442 HB2 -0.02 0.19 0.20 -0.04 2.09 2.42 1xc5A2 GLU 442 HB3 -0.02 0.07 0.24 -0.04 1.99 2.24 1xc5A2 GLU 442 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1xc5A2 GLU 442 HG3 -0.04 -0.05 -0.20 -0.04 2.34 2.01 1xc5A2 LYS 443 H 0.18 0.44 -0.18 -0.55 8.42 8.30 1xc5A2 LYS 443 HA 0.14 0.12 0.50 -0.75 4.32 4.32 1xc5A2 LYS 443 HB2 0.42 0.17 0.21 -0.04 1.87 2.62 1xc5A2 LYS 443 HB3 0.46 -0.15 -0.04 -0.04 1.79 2.02 1xc5A2 LYS 443 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.28 1xc5A2 LYS 443 HG3 0.09 0.01 0.02 -0.04 1.46 1.54 1xc5A2 LYS 443 HD2 -0.33 0.17 0.06 -0.04 1.69 1.54 1xc5A2 LYS 443 HD3 -1.98 -0.03 -0.01 -0.04 1.68 -0.38 1xc5A2 LYS 443 HE2 -0.15 0.00 -0.03 -0.04 2.99 2.77 1xc5A2 LYS 443 HE3 -0.27 0.02 -0.02 -0.04 2.99 2.68 1xc5A2 PHE 444 H 0.41 0.53 -0.12 -0.55 8.34 8.60 1xc5A2 PHE 444 HA 0.22 -0.03 0.44 -0.75 4.62 4.50 1xc5A2 PHE 444 HB2 0.25 -0.06 0.13 -0.04 3.15 3.42 1xc5A2 PHE 444 HB3 0.21 0.13 0.08 -0.04 3.06 3.44 1xc5A2 PHE 444 HD2 0.29 0.02 -0.16 -0.04 7.28 7.38 1xc5A2 PHE 444 HE2 -0.23 0.05 0.00 -0.04 7.38 7.16 1xc5A2 PHE 444 HZ -0.10 0.09 0.03 -0.04 7.32 7.30 1xc5A2 MET 445 H 0.24 0.14 -0.73 -0.55 8.47 7.58 1xc5A2 MET 445 HA 0.14 0.03 0.45 -0.75 4.52 4.39 1xc5A2 MET 445 HB2 0.08 0.06 0.10 -0.04 2.15 2.36 1xc5A2 MET 445 HB3 0.06 0.01 0.19 -0.04 2.03 2.25 1xc5A2 MET 445 HG2 0.00 0.00 -0.15 -0.04 2.63 2.45 1xc5A2 MET 445 HG3 0.02 -0.04 0.02 -0.04 2.56 2.53 1xc5A2 MET 445 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1xc5A2 GLN 446 H 0.04 0.40 -0.23 -0.55 8.47 8.12 1xc5A2 GLN 446 HA -0.11 0.02 0.45 -0.75 4.36 3.97 1xc5A2 GLN 446 HB2 -0.09 0.22 0.20 -0.04 2.15 2.43 1xc5A2 GLN 446 HB3 -0.37 -0.04 0.10 -0.04 2.02 1.67 1xc5A2 GLN 446 HG2 -0.35 -0.05 -0.02 -0.04 2.40 1.94 1xc5A2 GLN 446 HG3 -0.16 0.00 0.10 -0.04 2.39 2.29 1xc5A2 GLN 446 HE21 -0.07 0.08 0.02 -0.04 6.97 6.97 1xc5A2 GLN 446 HE22 -0.06 -0.05 -0.01 -0.04 7.69 7.52 1xc5A2 HIS 447 H 0.02 0.52 -0.36 -0.55 8.41 8.05 1xc5A2 HIS 447 HA -0.04 0.19 0.75 -0.75 4.63 4.77 1xc5A2 HIS 447 HB2 -0.04 -0.12 0.15 -0.04 3.26 3.20 1xc5A2 HIS 447 HB3 -0.05 -0.05 0.01 -0.04 3.20 3.07 1xc5A2 HIS 447 HD2 -0.01 0.06 -0.04 -0.04 6.97 6.93 1xc5A2 HIS 447 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 1xc5A2 PRO 448 HA -0.09 0.02 0.32 -0.51 4.44 4.18 1xc5A2 PRO 448 HB2 -0.03 0.00 0.07 -0.04 2.28 2.28 1xc5A2 PRO 448 HB3 -0.02 0.00 0.08 -0.04 2.02 2.03 1xc5A2 PRO 448 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.00 1xc5A2 PRO 448 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1xc5A2 PRO 448 HD2 -0.05 0.16 0.24 -0.04 3.68 3.98 1xc5A2 PRO 448 HD3 -0.05 0.28 -0.25 -0.04 3.65 3.59 1xc5A2 LYS 449 H -0.41 0.15 0.21 -0.55 8.42 7.82 1xc5A2 LYS 449 HA -0.57 -0.11 0.42 -0.75 4.32 3.30 1xc5A2 LYS 449 HB2 -0.02 -0.01 -0.06 -0.04 1.87 1.73 1xc5A2 LYS 449 HB3 -0.05 0.10 0.16 -0.04 1.79 1.95 1xc5A2 LYS 449 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.35 1xc5A2 LYS 449 HG3 0.10 -0.04 0.03 -0.04 1.46 1.51 1xc5A2 LYS 449 HD2 0.04 0.02 -0.01 -0.04 1.69 1.71 1xc5A2 LYS 449 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 1xc5A2 LYS 449 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 1xc5A2 LYS 449 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 1xc5A2 ASN 450 H -0.63 -0.06 0.12 -0.55 8.53 7.42 1xc5A2 ASN 450 HA -0.04 0.31 0.90 -0.75 4.76 5.18 1xc5A2 ASN 450 HB2 -0.03 -0.16 -0.02 -0.04 2.88 2.63 1xc5A2 ASN 450 HB3 -0.04 0.24 -0.22 -0.04 2.79 2.73 1xc5A2 ASN 450 HD21 -0.16 -0.07 0.06 -0.04 7.03 6.82 1xc5A2 ASN 450 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 1xc5A2 PHE 451 H 0.11 0.09 0.17 -0.55 8.34 8.17 1xc5A2 PHE 451 HA 0.14 -0.06 0.33 -0.75 4.62 4.28 1xc5A2 PHE 451 HB2 0.14 0.03 -0.28 -0.04 3.15 3.00 1xc5A2 PHE 451 HB3 0.06 0.06 0.23 -0.04 3.06 3.36 1xc5A2 PHE 451 HD2 0.29 -0.05 0.02 -0.04 7.28 7.50 1xc5A2 PHE 451 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1xc5A2 PHE 451 HZ -0.09 -0.03 -0.66 -0.04 7.32 6.50 1xc5A2 GLY 452 H 0.06 -0.22 -0.16 -0.55 8.43 7.56 1xc5A2 GLY 452 HA2 -0.02 0.20 0.65 -0.51 4.01 4.32 1xc5A2 GLY 452 HA3 -0.00 0.18 0.18 -0.51 4.01 3.86 1xc5A2 LEU 453 H -0.06 0.11 0.08 -0.55 8.37 7.95 1xc5A2 LEU 453 HA -0.03 0.22 0.56 -0.75 4.35 4.35 1xc5A2 LEU 453 HB2 -0.26 0.10 0.05 -0.04 1.64 1.49 1xc5A2 LEU 453 HB3 -0.48 -0.01 0.09 -0.04 1.64 1.20 1xc5A2 LEU 453 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 1xc5A2 LEU 453 HD13 -0.24 0.03 -0.03 -0.04 0.93 0.65 1xc5A2 LEU 453 HD23 0.11 -0.01 -0.27 -0.04 0.89 0.68 1xc5A2 ILE 454 H 0.07 -0.04 -0.02 -0.55 8.25 7.70 1xc5A2 ILE 454 HA 0.55 0.14 0.38 -0.75 4.18 4.49 1xc5A2 ILE 454 HB 0.34 0.03 0.01 -0.04 1.89 2.23 1xc5A2 ILE 454 HG12 0.20 -0.02 0.04 -0.04 1.49 1.68 1xc5A2 ILE 454 HG13 0.45 0.11 0.19 -0.04 1.21 1.91 1xc5A2 ILE 454 HG23 0.23 -0.03 -0.07 -0.04 0.93 1.01 1xc5A2 ILE 454 HD13 0.13 0.02 -0.08 -0.04 0.88 0.91 1xc5A2 ALA 455 H -0.08 -0.06 -0.60 -0.55 8.40 7.12 1xc5A2 ALA 455 HA -0.26 0.28 0.45 -0.75 4.34 4.06 1xc5A2 ALA 455 HB3 -0.27 -0.03 -0.34 -0.04 1.41 0.73 1xc5A2 SER 456 H -0.08 0.17 -0.91 -0.55 8.46 7.10 1xc5A2 SER 456 HA -0.06 0.20 0.88 -0.75 4.49 4.75 1xc5A2 SER 456 HB2 -0.00 -0.04 0.28 -0.04 3.95 4.15 1xc5A2 SER 456 HB3 0.02 -0.06 -0.00 -0.04 3.93 3.84 1xc5A2 PHE 457 H -0.03 0.33 0.04 -0.55 8.34 8.12 1xc5A2 PHE 457 HA 0.03 0.11 0.67 -0.75 4.62 4.68 1xc5A2 PHE 457 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 1xc5A2 PHE 457 HB3 0.04 0.05 0.10 -0.04 3.06 3.20 1xc5A2 PHE 457 HD2 0.08 0.03 -0.11 -0.04 7.28 7.24 1xc5A2 PHE 457 HE2 0.16 -0.12 -0.02 -0.04 7.38 7.36 1xc5A2 PHE 457 HZ 0.22 -0.12 -0.40 -0.04 7.32 6.99 1xc5A2 LEU 458 H -0.64 0.14 -0.29 -0.55 8.37 7.03 1xc5A2 LEU 458 HA -0.06 0.46 0.88 -0.75 4.35 4.88 1xc5A2 LEU 458 HB2 -0.20 -0.12 0.19 -0.04 1.64 1.47 1xc5A2 LEU 458 HB3 -0.22 0.10 0.04 -0.04 1.64 1.52 1xc5A2 LEU 458 HG -1.92 0.03 0.11 -0.04 1.64 -0.19 1xc5A2 LEU 458 HD13 -0.34 -0.14 -0.06 -0.04 0.93 0.36 1xc5A2 LEU 458 HD23 0.03 -0.05 -0.02 -0.04 0.89 0.80 1xc5A2 GLU 459 H -0.07 0.22 -0.69 -0.55 8.60 7.51 1xc5A2 GLU 459 HA -0.08 0.14 0.15 -0.75 4.29 3.75 1xc5A2 GLU 459 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 1xc5A2 GLU 459 HB3 -0.03 -0.06 -0.10 -0.04 1.99 1.75 1xc5A2 GLU 459 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1xc5A2 GLU 459 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 1xc5A2 ARG 460 H -0.07 0.00 -0.37 -0.55 8.46 7.47 1xc5A2 ARG 460 HA -0.09 -0.01 0.31 -0.75 4.34 3.80 1xc5A2 ARG 460 HB2 -0.14 0.04 0.01 -0.04 1.90 1.77 1xc5A2 ARG 460 HB3 -0.15 -0.02 0.06 -0.04 1.80 1.65 1xc5A2 ARG 460 HG2 -0.04 -0.05 -0.05 -0.04 1.67 1.49 1xc5A2 ARG 460 HG3 -0.06 -0.04 -0.08 -0.04 1.67 1.45 1xc5A2 ARG 460 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 1xc5A2 ARG 460 HD3 -0.07 0.03 0.05 -0.04 3.22 3.19 1xc5A2 LYS 461 H -0.17 0.98 -0.45 -0.55 8.42 8.22 1xc5A2 LYS 461 HA -0.13 0.07 0.87 -0.75 4.32 4.38 1xc5A2 LYS 461 HB2 -0.12 -0.06 -0.03 -0.04 1.87 1.62 1xc5A2 LYS 461 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.74 1xc5A2 LYS 461 HG2 -0.25 0.16 0.02 -0.04 1.46 1.35 1xc5A2 LYS 461 HG3 -0.23 -0.07 -0.01 -0.04 1.46 1.11 1xc5A2 LYS 461 HD2 -0.89 -0.06 -0.11 -0.04 1.69 0.60 1xc5A2 LYS 461 HD3 -1.19 0.05 -0.15 -0.04 1.68 0.35 1xc5A2 LYS 461 HE2 -0.66 -0.17 -0.07 -0.04 2.99 2.06 1xc5A2 LYS 461 HE3 -0.35 0.02 -0.57 -0.04 2.99 2.04 1xc5A2 THR 462 H -0.08 0.11 0.06 -0.55 8.28 7.83 1xc5A2 THR 462 HA -0.12 0.38 0.64 -0.75 4.39 4.54 1xc5A2 THR 462 HB -0.07 -0.23 0.09 -0.04 4.32 4.07 1xc5A2 THR 462 HG23 -0.06 0.06 0.04 -0.04 1.22 1.23 1xc5A2 VAL 463 H -0.13 0.25 0.16 -0.55 8.24 7.97 1xc5A2 VAL 463 HA -0.57 0.04 0.38 -0.75 4.13 3.22 1xc5A2 VAL 463 HB -0.06 -0.09 0.21 -0.04 2.12 2.13 1xc5A2 VAL 463 HG13 0.05 -0.00 0.03 -0.04 0.97 1.01 1xc5A2 VAL 463 HG23 -0.09 -0.03 -0.02 -0.04 0.95 0.77 1xc5A2 ALA 464 H -0.05 0.15 0.04 -0.55 8.40 7.99 1xc5A2 ALA 464 HA 0.08 0.14 0.47 -0.75 4.34 4.28 1xc5A2 ALA 464 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 1xc5A2 GLU 465 H -0.05 -0.02 -0.59 -0.55 8.60 7.39 1xc5A2 GLU 465 HA 0.08 0.20 0.65 -0.75 4.29 4.46 1xc5A2 GLU 465 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 1xc5A2 GLU 465 HB3 -0.01 -0.15 0.07 -0.04 1.99 1.86 1xc5A2 GLU 465 HG2 0.07 0.03 0.14 -0.04 2.34 2.54 1xc5A2 GLU 465 HG3 0.05 0.03 0.11 -0.04 2.34 2.48 1xc5A2 CYS 466 H -0.16 0.29 -0.43 -0.55 8.50 7.66 1xc5A2 CYS 466 HA 0.22 0.09 0.48 -0.75 4.58 4.61 1xc5A2 CYS 466 HB2 -0.94 0.18 0.18 -0.04 2.97 2.36 1xc5A2 CYS 466 HB3 -0.68 -0.12 -0.06 -0.04 2.97 2.08 1xc5A2 VAL 467 H 0.19 0.29 -0.38 -0.55 8.24 7.79 1xc5A2 VAL 467 HA 0.30 0.00 0.37 -0.75 4.13 4.05 1xc5A2 VAL 467 HB 0.20 0.05 0.11 -0.04 2.12 2.44 1xc5A2 VAL 467 HG13 0.18 -0.00 -0.05 -0.04 0.97 1.05 1xc5A2 VAL 467 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1xc5A2 LEU 468 H 0.30 0.28 -0.87 -0.55 8.37 7.53 1xc5A2 LEU 468 HA 0.59 0.06 0.40 -0.75 4.35 4.64 1xc5A2 LEU 468 HB2 0.40 0.23 0.11 -0.04 1.64 2.34 1xc5A2 LEU 468 HB3 0.65 0.06 0.03 -0.04 1.64 2.34 1xc5A2 LEU 468 HG 0.50 -0.04 0.10 -0.04 1.64 2.16 1xc5A2 LEU 468 HD13 0.27 -0.01 -0.01 -0.04 0.93 1.14 1xc5A2 LEU 468 HD23 0.20 0.02 0.10 -0.04 0.89 1.16 1xc5A2 TYR 469 H -0.02 0.40 -0.55 -0.55 8.29 7.57 1xc5A2 TYR 469 HA -0.95 0.20 0.92 -0.75 4.56 3.98 1xc5A2 TYR 469 HB2 -3.39 -0.04 0.04 -0.04 3.06 -0.37 1xc5A2 TYR 469 HB3 -3.15 0.10 0.01 -0.04 2.98 -0.10 1xc5A2 TYR 469 HD2 -0.22 -0.00 -0.12 -0.04 7.15 6.77 1xc5A2 TYR 469 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.69 1xc5A2 TYR 470 H 0.25 0.22 -0.00 -0.55 8.29 8.21 1xc5A2 TYR 470 HA -0.33 0.14 0.64 -0.75 4.56 4.25 1xc5A2 TYR 470 HB2 -0.08 0.04 0.07 -0.04 3.06 3.05 1xc5A2 TYR 470 HB3 0.07 0.00 0.12 -0.04 2.98 3.13 1xc5A2 TYR 470 HD2 0.02 0.14 0.08 -0.04 7.15 7.35 1xc5A2 TYR 470 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1xc5A2 TYR 471 H 0.11 0.40 -0.03 -0.55 8.29 8.21 1xc5A2 TYR 471 HA -0.65 0.11 0.55 -0.75 4.56 3.82 1xc5A2 TYR 471 HB2 -0.12 0.02 0.14 -0.04 3.06 3.05 1xc5A2 TYR 471 HB3 0.07 0.06 0.11 -0.04 2.98 3.18 1xc5A2 TYR 471 HD2 0.06 0.07 -0.05 -0.04 7.15 7.19 1xc5A2 TYR 471 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 1xc5A2 LEU 472 H -0.47 0.08 -0.84 -0.55 8.37 6.59 1xc5A2 LEU 472 HA -0.20 0.22 0.78 -0.75 4.35 4.40 1xc5A2 LEU 472 HB2 -0.37 0.11 -0.00 -0.04 1.64 1.34 1xc5A2 LEU 472 HB3 -0.18 0.02 0.00 -0.04 1.64 1.44 1xc5A2 LEU 472 HG -0.44 0.02 -0.11 -0.04 1.64 1.07 1xc5A2 LEU 472 HD13 -1.42 -0.07 -0.24 -0.04 0.93 -0.84 1xc5A2 LEU 472 HD23 -0.03 0.02 0.02 -0.04 0.89 0.85 1xc5A2 THR 473 H -0.32 0.16 -0.12 -0.55 8.28 7.45 1xc5A2 THR 473 HA -0.10 0.18 0.63 -0.75 4.39 4.35 1xc5A2 THR 473 HB -0.29 0.01 0.07 -0.04 4.32 4.07 1xc5A2 THR 473 HG23 -0.42 0.08 0.12 -0.04 1.22 0.95 1xc5A2 LYS 474 H -0.28 0.06 -0.34 -0.55 8.42 7.31 1xc5A2 LYS 474 HA -0.35 0.16 0.94 -0.75 4.32 4.32 1xc5A2 LYS 474 HB2 -0.83 -0.06 0.10 -0.04 1.87 1.04 1xc5A2 LYS 474 HB3 -1.58 0.10 0.01 -0.04 1.79 0.27 1xc5A2 LYS 474 HG2 -0.57 -0.12 0.21 -0.04 1.46 0.93 1xc5A2 LYS 474 HG3 -0.49 0.00 -0.15 -0.04 1.46 0.78 1xc5A2 LYS 474 HD2 -1.47 0.04 -0.09 -0.04 1.69 0.13 1xc5A2 LYS 474 HD3 -1.68 -0.10 -0.17 -0.04 1.68 -0.31 1xc5A2 LYS 474 HE2 -0.37 -0.03 -0.03 -0.04 2.99 2.51 1xc5A2 LYS 474 HE3 -0.45 -0.04 -0.03 -0.04 2.99 2.43 1xc5A2 LYS 475 H -0.22 0.09 -0.23 -0.55 8.42 7.50 1xc5A2 LYS 475 HA -0.12 0.07 0.38 -0.75 4.32 3.90 1xc5A2 LYS 475 HB2 -0.03 0.11 0.21 -0.04 1.87 2.12 1xc5A2 LYS 475 HB3 -0.04 0.02 0.10 -0.04 1.79 1.83 1xc5A2 LYS 475 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 1xc5A2 LYS 475 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.37 1xc5A2 LYS 475 HD2 -0.06 0.00 0.14 -0.04 1.69 1.74 1xc5A2 LYS 475 HD3 -0.04 -0.02 0.07 -0.04 1.68 1.66 1xc5A2 LYS 475 HE2 -0.02 0.00 0.05 -0.04 2.99 2.98 1xc5A2 LYS 475 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1xc5A2 ASN 476 H -0.10 -0.12 -0.71 -0.55 8.53 7.06 1xc5A2 ASN 476 HA -0.04 0.23 0.81 -0.75 4.76 5.01 1xc5A2 ASN 476 HB2 -0.04 0.07 -0.06 -0.04 2.88 2.81 1xc5A2 ASN 476 HB3 -0.03 -0.00 0.04 -0.04 2.79 2.76 1xc5A2 ASN 476 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 1xc5A2 ASN 476 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.60 1xc5A2 GLU 477 H -0.07 -0.25 -0.40 -0.55 8.60 7.33 1xc5A2 GLU 477 HA -0.01 0.19 0.94 -0.75 4.29 4.65 1xc5A2 GLU 477 HB2 0.00 -0.12 -0.02 -0.04 2.09 1.92 1xc5A2 GLU 477 HB3 0.11 0.16 0.04 -0.04 1.99 2.25 1xc5A2 GLU 477 HG2 0.01 -0.04 0.03 -0.04 2.34 2.31 1xc5A2 GLU 477 HG3 0.01 0.01 0.14 -0.04 2.34 2.45 1xc5A2 ASN 478 H -0.12 -0.04 0.15 -0.55 8.53 7.97 1xc5A2 ASN 478 HA -0.21 -0.02 0.46 -0.75 4.76 4.24 1xc5A2 ASN 478 HB2 -0.06 -0.00 -0.30 -0.04 2.88 2.48 1xc5A2 ASN 478 HB3 -0.02 0.15 0.14 -0.04 2.79 3.02 1xc5A2 ASN 478 HD21 -0.05 0.03 -0.08 -0.04 7.03 6.89 1xc5A2 ASN 478 HD22 -0.05 -0.04 -0.05 -0.04 7.74 7.56 1xc5A2 TYR 479 H -0.30 0.17 0.09 -0.55 8.29 7.70 1xc5A2 TYR 479 HA -0.02 0.02 0.42 -0.75 4.56 4.23 1xc5A2 TYR 479 HB2 -0.01 -0.05 0.02 -0.04 3.06 2.99 1xc5A2 TYR 479 HB3 -0.04 0.34 -0.09 -0.04 2.98 3.14 1xc5A2 TYR 479 HD2 -0.05 0.11 -0.37 -0.04 7.15 6.80 1xc5A2 TYR 479 HE2 -0.15 -0.11 -0.37 -0.04 6.85 6.18 1xc5A2 LYS 480 H 0.13 0.16 0.04 -0.55 8.42 8.19 1xc5A2 LYS 480 HA 0.13 0.24 0.74 -0.75 4.32 4.67 1xc5A2 LYS 480 HB2 0.02 -0.01 -0.13 -0.04 1.87 1.71 1xc5A2 LYS 480 HB3 0.05 0.03 0.05 -0.04 1.79 1.89 1xc5A2 LYS 480 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 1xc5A2 LYS 480 HG3 0.04 0.03 0.03 -0.04 1.46 1.51 1xc5A2 LYS 480 HD2 0.02 0.00 -0.00 -0.04 1.69 1.68 1xc5A2 LYS 480 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1xc5A2 LYS 480 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1xc5A2 LYS 480 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89