============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 1 1.040 16.727 -10.137 6.204 -99.200 -91.000 TRP6 1 1.020 17.557 -8.226 7.311 -99.200 -91.000 TYR 5 0.840 18.404 -15.953 11.589 -99.200 -91.000 TYR 17 0.840 16.230 -20.342 11.319 -99.200 -91.000 PHE 21 1.000 9.229 -13.648 15.217 -99.200 -91.000 TYR 28 0.840 9.147 -3.771 15.120 -99.200 -91.000 TYR 52 0.840 0.172 26.993 28.622 -99.200 -91.000 TYR 59 0.840 2.813 29.698 21.717 -99.200 -91.000 TYR 66 0.840 6.089 21.074 18.438 -99.200 -91.000 TYR 78 0.840 12.613 9.781 15.098 -99.200 -91.000 HIS 84 0.900 18.244 -2.164 15.020 -99.200 -91.000 HIS 94 0.900 14.589 -15.013 5.724 -99.200 -91.000 TYR 102 0.840 11.405 -27.684 9.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xawA1 TRP 416 HA -0.06 -0.08 0.17 -0.75 4.62 3.89 1xawA1 TRP 416 HB2 -0.19 0.05 0.08 -0.04 3.23 3.13 1xawA1 TRP 416 HB3 -0.03 -0.01 0.09 -0.04 3.23 3.25 1xawA1 TRP 416 HD1 -0.34 0.02 -0.07 -0.04 7.22 6.79 1xawA1 TRP 416 HE1 -0.04 0.03 -0.17 -0.04 10.20 9.98 1xawA1 TRP 416 HE3 -0.02 -0.02 0.03 -0.04 7.59 7.54 1xawA1 TRP 416 HZ2 -0.02 -0.02 0.06 -0.04 7.44 7.42 1xawA1 TRP 416 HZ3 -0.02 -0.00 0.00 -0.04 7.13 7.07 1xawA1 TRP 416 HH2 -0.01 -0.06 0.07 -0.04 7.19 7.15 1xawA1 ILE 417 H -0.09 0.24 0.09 -0.55 8.25 7.95 1xawA1 ILE 417 HA 0.11 0.23 0.40 -0.75 4.18 4.16 1xawA1 ILE 417 HB 0.03 -0.03 -0.02 -0.04 1.89 1.84 1xawA1 ILE 417 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 1xawA1 ILE 417 HG13 -0.06 0.02 0.09 -0.04 1.21 1.22 1xawA1 ILE 417 HG23 0.17 0.01 0.05 -0.04 0.93 1.11 1xawA1 ILE 417 HD13 0.05 -0.00 0.01 -0.04 0.88 0.90 1xawA1 ARG 418 H 0.03 0.01 -0.29 -0.55 8.46 7.66 1xawA1 ARG 418 HA 0.05 0.17 0.48 -0.75 4.34 4.30 1xawA1 ARG 418 HB2 0.00 -0.02 0.02 -0.04 1.90 1.87 1xawA1 ARG 418 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 1xawA1 ARG 418 HG2 0.02 0.02 -0.16 -0.04 1.67 1.50 1xawA1 ARG 418 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1xawA1 ARG 418 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1xawA1 ARG 418 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1xawA1 GLU 419 H 0.15 0.04 -0.23 -0.55 8.60 8.01 1xawA1 GLU 419 HA -0.02 0.10 0.50 -0.75 4.29 4.11 1xawA1 GLU 419 HB2 0.17 -0.08 0.05 -0.04 2.09 2.19 1xawA1 GLU 419 HB3 0.40 0.07 -0.02 -0.04 1.99 2.40 1xawA1 GLU 419 HG2 0.11 -0.01 -0.04 -0.04 2.34 2.36 1xawA1 GLU 419 HG3 -0.16 0.03 0.08 -0.04 2.34 2.25 1xawA1 TYR 420 H 0.29 0.29 -0.39 -0.55 8.29 7.94 1xawA1 TYR 420 HA -0.06 0.13 0.75 -0.75 4.56 4.62 1xawA1 TYR 420 HB2 0.23 0.10 0.12 -0.04 3.06 3.46 1xawA1 TYR 420 HB3 -0.22 -0.03 0.09 -0.04 2.98 2.78 1xawA1 TYR 420 HD2 -0.92 -0.04 -0.09 -0.04 7.15 6.07 1xawA1 TYR 420 HE2 -0.19 -0.04 -0.05 -0.04 6.85 6.53 1xawA1 PRO 421 HA 0.22 0.15 0.57 -0.51 4.44 4.86 1xawA1 PRO 421 HB2 0.09 0.01 0.08 -0.04 2.28 2.42 1xawA1 PRO 421 HB3 0.10 0.06 0.10 -0.04 2.02 2.23 1xawA1 PRO 421 HG2 0.13 0.00 -0.15 -0.04 2.03 1.97 1xawA1 PRO 421 HG3 0.07 -0.02 -0.03 -0.04 2.03 2.00 1xawA1 PRO 421 HD2 0.13 0.07 -0.06 -0.04 3.68 3.78 1xawA1 PRO 421 HD3 0.07 0.23 -0.54 -0.04 3.65 3.37 1xawA1 PRO 422 HA 0.08 -0.02 0.44 -0.51 4.44 4.44 1xawA1 PRO 422 HB2 0.06 0.00 0.03 -0.04 2.28 2.33 1xawA1 PRO 422 HB3 0.07 0.03 0.08 -0.04 2.02 2.15 1xawA1 PRO 422 HG2 0.07 0.01 0.08 -0.04 2.03 2.16 1xawA1 PRO 422 HG3 0.10 0.04 0.10 -0.04 2.03 2.23 1xawA1 PRO 422 HD2 0.09 0.08 0.19 -0.04 3.68 3.99 1xawA1 PRO 422 HD3 0.14 0.16 0.24 -0.04 3.65 4.15 1xawA1 ILE 423 H -0.04 0.09 0.18 -0.55 8.25 7.93 1xawA1 ILE 423 HA -0.25 0.09 0.48 -0.75 4.18 3.75 1xawA1 ILE 423 HB -0.47 0.02 0.11 -0.04 1.89 1.51 1xawA1 ILE 423 HG12 -1.10 -0.01 -0.10 -0.04 1.49 0.24 1xawA1 ILE 423 HG13 -0.27 0.10 -0.01 -0.04 1.21 0.99 1xawA1 ILE 423 HG23 -1.10 -0.06 -0.06 -0.04 0.93 -0.33 1xawA1 ILE 423 HD13 -0.35 0.03 -0.15 -0.04 0.88 0.36 1xawA1 THR 424 H -0.21 0.05 0.19 -0.55 8.28 7.77 1xawA1 THR 424 HA 0.08 0.26 0.83 -0.75 4.39 4.81 1xawA1 THR 424 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1xawA1 THR 424 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 1xawA1 SER 425 H -0.36 0.17 0.15 -0.55 8.46 7.87 1xawA1 SER 425 HA 0.05 0.25 0.58 -0.75 4.49 4.62 1xawA1 SER 425 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.04 1xawA1 SER 425 HB3 -0.03 0.23 -0.16 -0.04 3.93 3.92 1xawA1 ASP 426 H 0.04 0.25 0.17 -0.55 8.40 8.32 1xawA1 ASP 426 HA 0.04 0.15 0.47 -0.75 4.63 4.54 1xawA1 ASP 426 HB2 0.03 -0.00 0.16 -0.04 2.71 2.85 1xawA1 ASP 426 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 1xawA1 GLN 427 H -0.03 0.12 -0.05 -0.55 8.47 7.96 1xawA1 GLN 427 HA -0.02 0.13 0.45 -0.75 4.36 4.16 1xawA1 GLN 427 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 1xawA1 GLN 427 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1xawA1 GLN 427 HG2 -0.00 0.01 0.06 -0.04 2.40 2.42 1xawA1 GLN 427 HG3 -0.01 0.05 0.01 -0.04 2.39 2.40 1xawA1 GLN 427 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1xawA1 GLN 427 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1xawA1 GLN 428 H -0.13 0.04 -0.29 -0.55 8.47 7.55 1xawA1 GLN 428 HA -0.08 0.10 0.47 -0.75 4.36 4.10 1xawA1 GLN 428 HB2 -0.15 -0.00 0.08 -0.04 2.15 2.04 1xawA1 GLN 428 HB3 -0.35 0.05 0.14 -0.04 2.02 1.82 1xawA1 GLN 428 HG2 -0.77 0.04 -0.15 -0.04 2.40 1.47 1xawA1 GLN 428 HG3 -0.09 0.05 0.04 -0.04 2.39 2.35 1xawA1 GLN 428 HE21 -0.01 0.14 -0.08 -0.04 6.97 6.98 1xawA1 GLN 428 HE22 0.11 0.06 -0.06 -0.04 7.69 7.76 1xawA1 ARG 429 H -0.32 0.39 -0.14 -0.55 8.46 7.84 1xawA1 ARG 429 HA -0.39 0.05 0.47 -0.75 4.34 3.72 1xawA1 ARG 429 HB2 -0.41 0.03 0.13 -0.04 1.90 1.60 1xawA1 ARG 429 HB3 -0.09 0.13 0.17 -0.04 1.80 1.96 1xawA1 ARG 429 HG2 -0.03 -0.05 -0.13 -0.04 1.67 1.41 1xawA1 ARG 429 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 1xawA1 ARG 429 HD2 0.26 0.01 -0.02 -0.04 3.22 3.42 1xawA1 ARG 429 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.20 1xawA1 GLN 430 H -0.06 0.48 -0.19 -0.55 8.47 8.15 1xawA1 GLN 430 HA 0.01 0.03 0.48 -0.75 4.36 4.13 1xawA1 GLN 430 HB2 0.00 0.09 0.18 -0.04 2.15 2.38 1xawA1 GLN 430 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 1xawA1 GLN 430 HG2 -0.00 0.21 0.09 -0.04 2.40 2.65 1xawA1 GLN 430 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1xawA1 GLN 430 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1xawA1 GLN 430 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 1xawA1 LEU 431 H 0.03 0.48 -0.15 -0.55 8.37 8.18 1xawA1 LEU 431 HA 0.09 0.01 0.50 -0.75 4.35 4.19 1xawA1 LEU 431 HB2 0.06 0.00 0.13 -0.04 1.64 1.80 1xawA1 LEU 431 HB3 0.15 0.13 0.21 -0.04 1.64 2.09 1xawA1 LEU 431 HG 0.16 0.02 -0.14 -0.04 1.64 1.63 1xawA1 LEU 431 HD13 0.07 -0.03 0.06 -0.04 0.93 0.99 1xawA1 LEU 431 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 1xawA1 TYR 432 H 0.30 0.62 -0.06 -0.55 8.29 8.60 1xawA1 TYR 432 HA 0.23 0.01 0.46 -0.75 4.56 4.50 1xawA1 TYR 432 HB2 0.01 0.11 0.18 -0.04 3.06 3.33 1xawA1 TYR 432 HB3 0.05 -0.04 -0.01 -0.04 2.98 2.93 1xawA1 TYR 432 HD2 0.05 -0.06 0.02 -0.04 7.15 7.12 1xawA1 TYR 432 HE2 0.00 0.06 -0.06 -0.04 6.85 6.82 1xawA1 LYS 433 H 0.12 0.56 -0.15 -0.55 8.42 8.39 1xawA1 LYS 433 HA 0.07 0.02 0.51 -0.75 4.32 4.16 1xawA1 LYS 433 HB2 0.04 0.09 0.18 -0.04 1.87 2.15 1xawA1 LYS 433 HB3 0.04 -0.05 -0.02 -0.04 1.79 1.72 1xawA1 LYS 433 HG2 -0.00 0.14 0.04 -0.04 1.46 1.60 1xawA1 LYS 433 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.38 1xawA1 LYS 433 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.50 1xawA1 LYS 433 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.52 1xawA1 LYS 433 HE2 -0.02 -0.04 0.07 -0.04 2.99 2.96 1xawA1 LYS 433 HE3 -0.33 -0.01 0.01 -0.04 2.99 2.62 1xawA1 ARG 434 H 0.09 0.62 -0.07 -0.55 8.46 8.56 1xawA1 ARG 434 HA 0.07 -0.00 0.49 -0.75 4.34 4.14 1xawA1 ARG 434 HB2 0.06 0.11 0.19 -0.04 1.90 2.21 1xawA1 ARG 434 HB3 0.07 0.07 0.15 -0.04 1.80 2.05 1xawA1 ARG 434 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.61 1xawA1 ARG 434 HG3 0.04 -0.03 0.09 -0.04 1.67 1.72 1xawA1 ARG 434 HD2 0.03 -0.02 0.01 -0.04 3.22 3.19 1xawA1 ARG 434 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 1xawA1 ASN 435 H 0.13 0.66 -0.11 -0.55 8.53 8.66 1xawA1 ASN 435 HA 0.05 -0.01 0.49 -0.75 4.76 4.54 1xawA1 ASN 435 HB2 0.17 0.13 0.16 -0.04 2.88 3.30 1xawA1 ASN 435 HB3 0.09 -0.05 0.05 -0.04 2.79 2.83 1xawA1 ASN 435 HD21 0.09 -0.04 -0.01 -0.04 7.03 7.03 1xawA1 ASN 435 HD22 0.29 0.02 -0.02 -0.04 7.74 7.99 1xawA1 PHE 436 H 0.18 0.60 -0.14 -0.55 8.34 8.43 1xawA1 PHE 436 HA -0.14 -0.01 0.44 -0.75 4.62 4.15 1xawA1 PHE 436 HB2 -0.08 0.05 0.13 -0.04 3.15 3.21 1xawA1 PHE 436 HB3 -0.03 0.11 0.22 -0.04 3.06 3.32 1xawA1 PHE 436 HD2 -0.09 0.03 -0.08 -0.04 7.28 7.09 1xawA1 PHE 436 HE2 -0.08 0.06 -0.04 -0.04 7.38 7.27 1xawA1 PHE 436 HZ -0.08 -0.00 -0.03 -0.04 7.32 7.17 1xawA1 ASP 437 H 0.17 0.61 -0.16 -0.55 8.40 8.47 1xawA1 ASP 437 HA 0.05 -0.00 0.43 -0.75 4.63 4.35 1xawA1 ASP 437 HB2 0.07 0.15 0.20 -0.04 2.71 3.08 1xawA1 ASP 437 HB3 0.05 -0.07 0.03 -0.04 2.70 2.66 1xawA1 THR 438 H 0.01 0.56 -0.06 -0.55 8.28 8.24 1xawA1 THR 438 HA -0.02 0.00 0.54 -0.75 4.39 4.16 1xawA1 THR 438 HB -0.01 0.11 0.18 -0.04 4.32 4.55 1xawA1 THR 438 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1xawA1 GLY 439 H -0.12 0.64 -0.16 -0.55 8.43 8.24 1xawA1 GLY 439 HA2 -0.11 -0.02 0.46 -0.51 4.01 3.83 1xawA1 GLY 439 HA3 -0.22 0.09 0.34 -0.51 4.01 3.71 1xawA1 LEU 440 H -0.30 0.59 -0.12 -0.55 8.37 8.00 1xawA1 LEU 440 HA -0.21 0.00 0.51 -0.75 4.35 3.89 1xawA1 LEU 440 HB2 -0.60 0.09 0.13 -0.04 1.64 1.22 1xawA1 LEU 440 HB3 -0.16 0.09 0.15 -0.04 1.64 1.68 1xawA1 LEU 440 HG -0.04 -0.04 -0.07 -0.04 1.64 1.44 1xawA1 LEU 440 HD13 -0.14 -0.02 0.06 -0.04 0.93 0.79 1xawA1 LEU 440 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1xawA1 GLN 441 H -0.08 0.57 -0.13 -0.55 8.47 8.29 1xawA1 GLN 441 HA -0.03 -0.00 0.47 -0.75 4.36 4.04 1xawA1 GLN 441 HB2 -0.04 0.19 0.22 -0.04 2.15 2.49 1xawA1 GLN 441 HB3 -0.03 -0.07 0.04 -0.04 2.02 1.92 1xawA1 GLN 441 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.33 1xawA1 GLN 441 HG3 -0.03 0.07 0.11 -0.04 2.39 2.51 1xawA1 GLN 441 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.79 1xawA1 GLN 441 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 1xawA1 GLU 442 H -0.06 0.56 -0.11 -0.55 8.60 8.43 1xawA1 GLU 442 HA -0.07 -0.01 0.47 -0.75 4.29 3.93 1xawA1 GLU 442 HB2 -0.08 0.15 0.19 -0.04 2.09 2.31 1xawA1 GLU 442 HB3 -0.11 -0.07 0.02 -0.04 1.99 1.80 1xawA1 GLU 442 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1xawA1 GLU 442 HG3 -0.04 0.35 0.11 -0.04 2.34 2.72 1xawA1 TYR 443 H -0.00 0.66 -0.10 -0.55 8.29 8.30 1xawA1 TYR 443 HA -0.19 -0.02 0.49 -0.75 4.56 4.09 1xawA1 TYR 443 HB2 -0.19 0.03 0.12 -0.04 3.06 2.98 1xawA1 TYR 443 HB3 -0.17 0.11 0.23 -0.04 2.98 3.10 1xawA1 TYR 443 HD2 -0.12 0.03 0.02 -0.04 7.15 7.04 1xawA1 TYR 443 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.77 1xawA1 LYS 444 H -0.01 0.68 -0.09 -0.55 8.42 8.45 1xawA1 LYS 444 HA -0.23 -0.01 0.43 -0.75 4.32 3.76 1xawA1 LYS 444 HB2 -0.04 0.12 0.16 -0.04 1.87 2.07 1xawA1 LYS 444 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 1xawA1 LYS 444 HG2 0.07 0.13 0.10 -0.04 1.46 1.73 1xawA1 LYS 444 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1xawA1 LYS 444 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1xawA1 LYS 444 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1xawA1 LYS 444 HE2 0.09 0.01 -0.00 -0.04 2.99 3.04 1xawA1 LYS 444 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1xawA1 SER 445 H -0.10 0.52 -0.24 -0.55 8.46 8.09 1xawA1 SER 445 HA -0.08 0.00 0.43 -0.75 4.49 4.09 1xawA1 SER 445 HB2 -0.06 -0.07 0.07 -0.04 3.95 3.84 1xawA1 SER 445 HB3 -0.06 0.10 0.16 -0.04 3.93 4.08 1xawA1 LEU 446 H -0.18 0.60 -0.02 -0.55 8.37 8.21 1xawA1 LEU 446 HA -0.14 -0.01 0.45 -0.75 4.35 3.90 1xawA1 LEU 446 HB2 -0.27 0.12 0.19 -0.04 1.64 1.64 1xawA1 LEU 446 HB3 -0.20 -0.03 0.04 -0.04 1.64 1.41 1xawA1 LEU 446 HG -0.21 0.11 0.11 -0.04 1.64 1.62 1xawA1 LEU 446 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.24 1xawA1 LEU 446 HD23 -0.10 -0.02 0.05 -0.04 0.89 0.78 1xawA1 GLN 447 H -0.36 0.69 -0.07 -0.55 8.47 8.18 1xawA1 GLN 447 HA -0.24 -0.02 0.43 -0.75 4.36 3.78 1xawA1 GLN 447 HB2 -0.69 0.04 0.13 -0.04 2.15 1.60 1xawA1 GLN 447 HB3 -0.36 0.11 0.17 -0.04 2.02 1.90 1xawA1 GLN 447 HG2 -0.15 -0.04 -0.16 -0.04 2.40 2.01 1xawA1 GLN 447 HG3 -0.19 -0.04 0.05 -0.04 2.39 2.17 1xawA1 GLN 447 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.95 1xawA1 GLN 447 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.57 1xawA1 SER 448 H -0.15 0.59 -0.28 -0.55 8.46 8.06 1xawA1 SER 448 HA -0.07 -0.04 0.40 -0.75 4.49 4.02 1xawA1 SER 448 HB2 -0.05 -0.10 0.10 -0.04 3.95 3.85 1xawA1 SER 448 HB3 -0.08 0.14 0.17 -0.04 3.93 4.12 1xawA1 VAL 449 H -0.10 0.45 -0.22 -0.55 8.24 7.83 1xawA1 VAL 449 HA -0.03 0.01 0.47 -0.75 4.13 3.83 1xawA1 VAL 449 HB -0.09 0.18 0.20 -0.04 2.12 2.37 1xawA1 VAL 449 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 1xawA1 VAL 449 HG23 -0.05 0.04 0.06 -0.04 0.95 0.96 1xawA1 LEU 450 H -0.11 0.47 -0.04 -0.55 8.37 8.15 1xawA1 LEU 450 HA 0.04 0.01 0.47 -0.75 4.35 4.11 1xawA1 LEU 450 HB2 -0.09 0.11 0.16 -0.04 1.64 1.77 1xawA1 LEU 450 HB3 -0.06 -0.04 0.07 -0.04 1.64 1.58 1xawA1 LEU 450 HG -0.20 0.24 0.09 -0.04 1.64 1.72 1xawA1 LEU 450 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1xawA1 LEU 450 HD23 -0.67 -0.03 -0.01 -0.04 0.89 0.15 1xawA1 ASP 451 H -0.05 0.67 -0.07 -0.55 8.40 8.40 1xawA1 ASP 451 HA 0.00 0.01 0.46 -0.75 4.63 4.35 1xawA1 ASP 451 HB2 -0.04 0.08 0.15 -0.04 2.71 2.86 1xawA1 ASP 451 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 1xawA1 GLU 452 H -0.01 0.66 -0.11 -0.55 8.60 8.58 1xawA1 GLU 452 HA -0.00 -0.02 0.51 -0.75 4.29 4.03 1xawA1 GLU 452 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1xawA1 GLU 452 HB3 -0.01 0.12 0.19 -0.04 1.99 2.25 1xawA1 GLU 452 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 1xawA1 GLU 452 HG3 0.00 -0.02 -0.15 -0.04 2.34 2.12 1xawA1 ILE 453 H 0.03 0.58 -0.14 -0.55 8.25 8.17 1xawA1 ILE 453 HA 0.01 -0.00 0.53 -0.75 4.18 3.97 1xawA1 ILE 453 HB 0.13 0.15 0.20 -0.04 1.89 2.34 1xawA1 ILE 453 HG12 0.04 -0.07 0.06 -0.04 1.49 1.48 1xawA1 ILE 453 HG13 0.05 0.07 0.09 -0.04 1.21 1.38 1xawA1 ILE 453 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1xawA1 ILE 453 HD13 0.19 -0.02 -0.05 -0.04 0.88 0.96 1xawA1 ASN 454 H 0.04 0.51 -0.12 -0.55 8.53 8.40 1xawA1 ASN 454 HA 0.00 0.01 0.44 -0.75 4.76 4.46 1xawA1 ASN 454 HB2 0.02 0.14 0.20 -0.04 2.88 3.20 1xawA1 ASN 454 HB3 0.02 -0.06 0.03 -0.04 2.79 2.75 1xawA1 ASN 454 HD21 0.07 -0.04 -0.00 -0.04 7.03 7.02 1xawA1 ASN 454 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 1xawA1 LYS 455 H 0.01 0.55 -0.10 -0.55 8.42 8.33 1xawA1 LYS 455 HA 0.01 0.00 0.45 -0.75 4.32 4.03 1xawA1 LYS 455 HB2 0.00 0.04 0.12 -0.04 1.87 2.00 1xawA1 LYS 455 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 1xawA1 LYS 455 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.21 1xawA1 LYS 455 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1xawA1 LYS 455 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1xawA1 LYS 455 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1xawA1 LYS 455 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xawA1 LYS 455 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xawA1 GLU 456 H 0.01 0.63 -0.16 -0.55 8.60 8.54 1xawA1 GLU 456 HA 0.02 -0.01 0.52 -0.75 4.29 4.07 1xawA1 GLU 456 HB2 0.00 0.17 0.23 -0.04 2.09 2.45 1xawA1 GLU 456 HB3 0.01 -0.07 0.05 -0.04 1.99 1.93 1xawA1 GLU 456 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1xawA1 GLU 456 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 1xawA1 LEU 457 H 0.01 0.57 -0.09 -0.55 8.37 8.31 1xawA1 LEU 457 HA 0.09 -0.01 0.46 -0.75 4.35 4.14 1xawA1 LEU 457 HB2 0.01 0.14 0.19 -0.04 1.64 1.94 1xawA1 LEU 457 HB3 0.07 -0.05 0.00 -0.04 1.64 1.63 1xawA1 LEU 457 HG -0.10 0.06 0.04 -0.04 1.64 1.60 1xawA1 LEU 457 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1xawA1 LEU 457 HD23 -0.46 -0.04 0.01 -0.04 0.89 0.36 1xawA1 SER 458 H 0.04 0.56 -0.19 -0.55 8.46 8.32 1xawA1 SER 458 HA 0.05 -0.00 0.46 -0.75 4.49 4.25 1xawA1 SER 458 HB2 0.02 0.13 0.22 -0.04 3.95 4.27 1xawA1 SER 458 HB3 0.02 -0.06 0.07 -0.04 3.93 3.92 1xawA1 ARG 459 H 0.03 0.52 -0.14 -0.55 8.46 8.31 1xawA1 ARG 459 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1xawA1 ARG 459 HB2 0.01 0.01 0.13 -0.04 1.90 2.02 1xawA1 ARG 459 HB3 0.02 0.14 0.22 -0.04 1.80 2.14 1xawA1 ARG 459 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.44 1xawA1 ARG 459 HG3 0.01 -0.05 0.04 -0.04 1.67 1.62 1xawA1 ARG 459 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1xawA1 ARG 459 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1xawA1 LEU 460 H 0.07 0.59 -0.10 -0.55 8.37 8.38 1xawA1 LEU 460 HA 0.03 -0.02 0.50 -0.75 4.35 4.10 1xawA1 LEU 460 HB2 0.22 0.12 0.19 -0.04 1.64 2.13 1xawA1 LEU 460 HB3 0.12 -0.02 0.05 -0.04 1.64 1.74 1xawA1 LEU 460 HG 0.06 0.01 0.04 -0.04 1.64 1.71 1xawA1 LEU 460 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 1xawA1 LEU 460 HD23 0.05 0.00 0.06 -0.04 0.89 0.96 1xawA1 ASP 461 H 0.05 0.63 -0.13 -0.55 8.40 8.40 1xawA1 ASP 461 HA -0.22 -0.01 0.43 -0.75 4.63 4.08 1xawA1 ASP 461 HB2 0.02 0.16 0.22 -0.04 2.71 3.07 1xawA1 ASP 461 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.57 1xawA1 LYS 462 H -0.02 0.49 -0.24 -0.55 8.42 8.10 1xawA1 LYS 462 HA -0.04 0.01 0.37 -0.75 4.32 3.91 1xawA1 LYS 462 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 1xawA1 LYS 462 HB3 -0.03 0.19 0.20 -0.04 1.79 2.11 1xawA1 LYS 462 HG2 -0.06 -0.02 -0.21 -0.04 1.46 1.12 1xawA1 LYS 462 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 1xawA1 LYS 462 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 1xawA1 LYS 462 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1xawA1 LYS 462 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1xawA1 LYS 462 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1xawA1 GLU 463 H -0.04 0.46 -0.11 -0.55 8.60 8.38 1xawA1 GLU 463 HA -0.18 -0.01 0.41 -0.75 4.29 3.76 1xawA1 GLU 463 HB2 0.02 0.15 0.22 -0.04 2.09 2.44 1xawA1 GLU 463 HB3 0.18 -0.08 0.00 -0.04 1.99 2.05 1xawA1 GLU 463 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 1xawA1 GLU 463 HG3 -0.01 0.16 0.08 -0.04 2.34 2.53 1xawA1 LEU 464 H -0.09 0.65 -0.12 -0.55 8.37 8.27 1xawA1 LEU 464 HA -0.12 -0.03 0.41 -0.75 4.35 3.86 1xawA1 LEU 464 HB2 -0.21 0.12 0.17 -0.04 1.64 1.68 1xawA1 LEU 464 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.33 1xawA1 LEU 464 HG -0.26 0.06 -0.03 -0.04 1.64 1.37 1xawA1 LEU 464 HD13 -0.58 -0.02 -0.10 -0.04 0.93 0.19 1xawA1 LEU 464 HD23 -0.81 -0.03 -0.05 -0.04 0.89 -0.04 1xawA1 ASP 465 H -0.04 0.51 -0.20 -0.55 8.40 8.11 1xawA1 ASP 465 HA 0.04 0.00 0.36 -0.75 4.63 4.28 1xawA1 ASP 465 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1xawA1 ASP 465 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.63 1xawA1 ASP 466 H -0.05 0.27 -0.43 -0.55 8.40 7.64 1xawA1 ASP 466 HA -0.04 0.08 0.69 -0.75 4.63 4.61 1xawA1 ASP 466 HB2 -0.28 0.07 0.14 -0.04 2.71 2.59 1xawA1 ASP 466 HB3 -0.22 -0.12 -0.06 -0.04 2.70 2.26 1xawA1 TYR 467 H 0.07 0.59 0.09 -0.55 8.29 8.50 1xawA1 TYR 467 HA 0.05 -0.01 0.59 -0.75 4.56 4.43 1xawA1 TYR 467 HB2 0.18 0.12 0.03 -0.04 3.06 3.35 1xawA1 TYR 467 HB3 0.15 -0.12 -0.06 -0.04 2.98 2.90 1xawA1 TYR 467 HD2 0.01 0.02 -0.08 -0.04 7.15 7.06 1xawA1 TYR 467 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1xawA1 ARG 468 H 0.18 0.03 0.18 -0.55 8.46 8.30 1xawA1 ARG 468 HA 0.01 0.15 0.44 -0.75 4.34 4.18 1xawA1 ARG 468 HB2 0.04 -0.09 0.17 -0.04 1.90 1.97 1xawA1 ARG 468 HB3 -0.02 -0.09 0.04 -0.04 1.80 1.69 1xawA1 ARG 468 HG2 0.01 0.07 0.08 -0.04 1.67 1.79 1xawA1 ARG 468 HG3 0.05 0.06 0.12 -0.04 1.67 1.85 1xawA1 ARG 468 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1xawA1 ARG 468 HD3 0.01 0.05 0.04 -0.04 3.22 3.29 1xawA1 GLU 469 H -0.17 0.18 0.20 -0.55 8.60 8.25 1xawA1 GLU 469 HA -1.36 0.15 0.32 -0.75 4.29 2.64 1xawA1 GLU 469 HB2 -0.22 -0.07 0.14 -0.04 2.09 1.90 1xawA1 GLU 469 HB3 -0.36 0.02 0.01 -0.04 1.99 1.62 1xawA1 GLU 469 HG2 -0.20 -0.01 0.05 -0.04 2.34 2.14 1xawA1 GLU 469 HG3 -0.58 0.05 0.07 -0.04 2.34 1.84 1xawA1 GLU 470 H -0.12 0.01 -0.29 -0.55 8.60 7.66 1xawA1 GLU 470 HA -0.08 0.19 0.55 -0.75 4.29 4.20 1xawA1 GLU 470 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 1xawA1 GLU 470 HB3 -0.06 0.01 0.04 -0.04 1.99 1.93 1xawA1 GLU 470 HG2 -0.03 -0.00 -0.19 -0.04 2.34 2.07 1xawA1 GLU 470 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.26 1xawA1 SER 471 H -0.03 0.49 -0.32 -0.55 8.46 8.05 1xawA1 SER 471 HA -0.02 0.15 0.54 -0.75 4.49 4.42 1xawA1 SER 471 HB2 -0.04 -0.11 0.15 -0.04 3.95 3.91 1xawA1 SER 471 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1xawA1 GLU 472 H -0.03 0.18 0.20 -0.55 8.60 8.40 1xawA1 GLU 472 HA -0.02 0.14 0.46 -0.75 4.29 4.12 1xawA1 GLU 472 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 1xawA1 GLU 472 HB3 -0.03 0.07 0.15 -0.04 1.99 2.15 1xawA1 GLU 472 HG2 -0.06 -0.23 0.19 -0.04 2.34 2.20 1xawA1 GLU 472 HG3 -0.06 0.05 -0.05 -0.04 2.34 2.23 1xawA1 GLU 473 H -0.16 0.07 -0.11 -0.55 8.60 7.86 1xawA1 GLU 473 HA -0.26 0.08 0.41 -0.75 4.29 3.76 1xawA1 GLU 473 HB2 -0.68 -0.04 0.06 -0.04 2.09 1.39 1xawA1 GLU 473 HB3 -1.82 0.08 -0.05 -0.04 1.99 0.16 1xawA1 GLU 473 HG2 -0.37 0.07 0.02 -0.04 2.34 2.02 1xawA1 GLU 473 HG3 -0.27 0.03 0.03 -0.04 2.34 2.09 1xawA1 TYR 474 H -0.03 0.11 -0.35 -0.55 8.29 7.47 1xawA1 TYR 474 HA -0.01 0.06 0.38 -0.75 4.56 4.24 1xawA1 TYR 474 HB2 0.02 0.08 -0.10 -0.04 3.06 3.01 1xawA1 TYR 474 HB3 -0.03 0.18 0.01 -0.04 2.98 3.10 1xawA1 TYR 474 HD2 0.04 0.07 -0.20 -0.04 7.15 7.02 1xawA1 TYR 474 HE2 -0.01 0.12 0.00 -0.04 6.85 6.93 1xawA1 MET 475 H 0.07 0.39 -0.23 -0.55 8.47 8.16 1xawA1 MET 475 HA 0.08 0.04 0.40 -0.75 4.52 4.28 1xawA1 MET 475 HB2 0.05 0.09 0.10 -0.04 2.15 2.35 1xawA1 MET 475 HB3 0.01 0.07 0.17 -0.04 2.03 2.24 1xawA1 MET 475 HG2 0.01 -0.04 -0.11 -0.04 2.63 2.45 1xawA1 MET 475 HG3 0.04 -0.01 0.05 -0.04 2.56 2.60 1xawA1 MET 475 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1xawA1 ALA 476 H -0.05 0.55 -0.09 -0.55 8.40 8.27 1xawA1 ALA 476 HA -0.02 0.01 0.48 -0.75 4.34 4.06 1xawA1 ALA 476 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1xawA1 ALA 477 H -0.09 0.62 -0.11 -0.55 8.40 8.27 1xawA1 ALA 477 HA -0.01 -0.01 0.55 -0.75 4.34 4.11 1xawA1 ALA 477 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1xawA1 ALA 478 H -0.15 0.62 -0.19 -0.55 8.40 8.13 1xawA1 ALA 478 HA -0.09 0.01 0.49 -0.75 4.34 4.00 1xawA1 ALA 478 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 1xawA1 ASP 479 H -0.01 0.55 -0.14 -0.55 8.40 8.25 1xawA1 ASP 479 HA 0.02 0.01 0.36 -0.75 4.63 4.26 1xawA1 ASP 479 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1xawA1 ASP 479 HB3 -0.00 0.13 0.24 -0.04 2.70 3.02 1xawA1 GLU 480 H 0.01 0.53 -0.08 -0.55 8.60 8.51 1xawA1 GLU 480 HA 0.01 -0.01 0.32 -0.75 4.29 3.86 1xawA1 GLU 480 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1xawA1 GLU 480 HB3 0.03 0.09 0.12 -0.04 1.99 2.19 1xawA1 GLU 480 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.18 1xawA1 GLU 480 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1xawA1 TYR 481 H 0.13 0.72 -0.10 -0.55 8.29 8.49 1xawA1 TYR 481 HA -0.03 -0.01 0.55 -0.75 4.56 4.31 1xawA1 TYR 481 HB2 -0.06 0.04 0.11 -0.04 3.06 3.12 1xawA1 TYR 481 HB3 -0.06 0.10 0.17 -0.04 2.98 3.15 1xawA1 TYR 481 HD2 -0.04 0.02 -0.05 -0.04 7.15 7.04 1xawA1 TYR 481 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1xawA1 ASN 482 H 0.10 0.70 -0.12 -0.55 8.53 8.67 1xawA1 ASN 482 HA -0.09 -0.01 0.52 -0.75 4.76 4.42 1xawA1 ASN 482 HB2 0.03 0.15 0.19 -0.04 2.88 3.21 1xawA1 ASN 482 HB3 0.00 -0.08 0.07 -0.04 2.79 2.74 1xawA1 ASN 482 HD21 0.07 -0.06 -0.02 -0.04 7.03 6.98 1xawA1 ASN 482 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 1xawA1 ARG 483 H -0.03 0.49 -0.20 -0.55 8.46 8.17 1xawA1 ARG 483 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1xawA1 ARG 483 HB2 -0.03 0.12 0.13 -0.04 1.90 2.08 1xawA1 ARG 483 HB3 -0.03 -0.07 0.06 -0.04 1.80 1.72 1xawA1 ARG 483 HG2 -0.01 0.47 0.11 -0.04 1.67 2.21 1xawA1 ARG 483 HG3 -0.01 -0.07 -0.00 -0.04 1.67 1.55 1xawA1 ARG 483 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.14 1xawA1 ARG 483 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.07 1xawA1 LEU 484 H -0.11 0.53 -0.09 -0.55 8.37 8.16 1xawA1 LEU 484 HA -0.09 0.01 0.58 -0.75 4.35 4.09 1xawA1 LEU 484 HB2 -0.19 0.13 0.16 -0.04 1.64 1.70 1xawA1 LEU 484 HB3 -0.12 -0.04 0.07 -0.04 1.64 1.50 1xawA1 LEU 484 HG -0.05 0.10 0.08 -0.04 1.64 1.73 1xawA1 LEU 484 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1xawA1 LEU 484 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1xawA1 LYS 485 H -0.29 0.55 -0.12 -0.55 8.42 8.02 1xawA1 LYS 485 HA -0.25 0.02 0.53 -0.75 4.32 3.87 1xawA1 LYS 485 HB2 -0.22 0.10 0.16 -0.04 1.87 1.87 1xawA1 LYS 485 HB3 -0.16 -0.04 0.03 -0.04 1.79 1.58 1xawA1 LYS 485 HG2 -0.86 0.12 0.04 -0.04 1.46 0.71 1xawA1 LYS 485 HG3 -0.37 -0.02 -0.01 -0.04 1.46 1.02 1xawA1 LYS 485 HD2 -0.16 -0.01 0.02 -0.04 1.69 1.50 1xawA1 LYS 485 HD3 -0.27 -0.03 0.02 -0.04 1.68 1.36 1xawA1 LYS 485 HE2 -0.27 -0.01 -0.02 -0.04 2.99 2.65 1xawA1 LYS 485 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 1xawA1 GLN 486 H -0.11 0.51 -0.26 -0.55 8.47 8.06 1xawA1 GLN 486 HA -0.07 0.01 0.38 -0.75 4.36 3.93 1xawA1 GLN 486 HB2 -0.05 0.07 0.14 -0.04 2.15 2.28 1xawA1 GLN 486 HB3 -0.05 0.16 0.21 -0.04 2.02 2.30 1xawA1 GLN 486 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.34 1xawA1 GLN 486 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.32 1xawA1 GLN 486 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.81 1xawA1 GLN 486 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.62 1xawA1 VAL 487 H -0.09 0.47 -0.16 -0.55 8.24 7.91 1xawA1 VAL 487 HA -0.03 -0.05 0.46 -0.75 4.13 3.74 1xawA1 VAL 487 HB -0.08 0.18 0.22 -0.04 2.12 2.40 1xawA1 VAL 487 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.85 1xawA1 VAL 487 HG23 -0.02 0.05 0.07 -0.04 0.95 1.01 1xawA1 LYS 488 H -0.24 0.54 -0.14 -0.55 8.42 8.02 1xawA1 LYS 488 HA -1.22 -0.01 0.47 -0.75 4.32 2.80 1xawA1 LYS 488 HB2 -0.32 0.09 0.18 -0.04 1.87 1.78 1xawA1 LYS 488 HB3 -0.47 -0.03 -0.00 -0.04 1.79 1.25 1xawA1 LYS 488 HG2 -0.88 -0.05 0.05 -0.04 1.46 0.54 1xawA1 LYS 488 HG3 -0.31 0.07 0.04 -0.04 1.46 1.22 1xawA1 LYS 488 HD2 -0.12 -0.04 -0.05 -0.04 1.69 1.43 1xawA1 LYS 488 HD3 -0.20 0.01 -0.01 -0.04 1.68 1.44 1xawA1 LYS 488 HE2 -0.23 0.02 -0.00 -0.04 2.99 2.74 1xawA1 LYS 488 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 1xawA1 GLY 489 H -0.16 0.44 -0.31 -0.55 8.43 7.84 1xawA1 GLY 489 HA2 -0.08 0.09 0.69 -0.51 4.01 4.19 1xawA1 GLY 489 HA3 -0.08 -0.01 0.32 -0.51 4.01 3.74 1xawA1 SER 490 H -0.06 0.32 -0.46 -0.55 8.46 7.71 1xawA1 SER 490 HA 0.00 0.11 0.55 -0.75 4.49 4.40 1xawA1 SER 490 HB2 0.02 -0.15 0.20 -0.04 3.95 3.97 1xawA1 SER 490 HB3 -0.01 0.27 0.21 -0.04 3.93 4.36 1xawA1 ALA 491 H 0.02 0.17 0.21 -0.55 8.40 8.25 1xawA1 ALA 491 HA 0.04 0.15 0.52 -0.75 4.34 4.30 1xawA1 ALA 491 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1xawA1 ASP 492 H 0.04 0.12 -0.03 -0.55 8.40 7.98 1xawA1 ASP 492 HA 0.03 0.08 0.42 -0.75 4.63 4.41 1xawA1 ASP 492 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 1xawA1 ASP 492 HB3 0.05 0.05 0.04 -0.04 2.70 2.79 1xawA1 TYR 493 H 0.16 0.15 -0.33 -0.55 8.29 7.72 1xawA1 TYR 493 HA -0.01 0.04 0.51 -0.75 4.56 4.35 1xawA1 TYR 493 HB2 -0.02 0.02 0.08 -0.04 3.06 3.10 1xawA1 TYR 493 HB3 -0.01 0.20 0.13 -0.04 2.98 3.25 1xawA1 TYR 493 HD2 -0.02 0.01 -0.18 -0.04 7.15 6.93 1xawA1 TYR 493 HE2 -0.02 -0.01 0.02 -0.04 6.85 6.80 1xawA1 LYS 494 H 0.17 0.51 -0.11 -0.55 8.42 8.43 1xawA1 LYS 494 HA 0.12 0.04 0.38 -0.75 4.32 4.11 1xawA1 LYS 494 HB2 0.08 0.07 0.22 -0.04 1.87 2.20 1xawA1 LYS 494 HB3 0.05 -0.05 -0.03 -0.04 1.79 1.73 1xawA1 LYS 494 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.45 1xawA1 LYS 494 HG3 0.07 -0.06 0.05 -0.04 1.46 1.48 1xawA1 LYS 494 HD2 0.14 0.26 -0.05 -0.04 1.69 1.99 1xawA1 LYS 494 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.69 1xawA1 LYS 494 HE2 0.30 -0.13 -0.07 -0.04 2.99 3.05 1xawA1 LYS 494 HE3 0.30 0.25 0.03 -0.04 2.99 3.54 1xawA1 SER 495 H 0.03 0.55 -0.25 -0.55 8.46 8.25 1xawA1 SER 495 HA 0.02 0.02 0.44 -0.75 4.49 4.21 1xawA1 SER 495 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1xawA1 SER 495 HB3 0.02 0.11 0.15 -0.04 3.93 4.17 1xawA1 LYS 496 H -0.05 0.48 -0.14 -0.55 8.42 8.17 1xawA1 LYS 496 HA 0.02 -0.00 0.51 -0.75 4.32 4.09 1xawA1 LYS 496 HB2 -0.20 0.15 0.24 -0.04 1.87 2.01 1xawA1 LYS 496 HB3 -0.16 -0.04 0.05 -0.04 1.79 1.60 1xawA1 LYS 496 HG2 -0.03 -0.06 0.08 -0.04 1.46 1.41 1xawA1 LYS 496 HG3 -0.02 0.08 0.11 -0.04 1.46 1.59 1xawA1 LYS 496 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1xawA1 LYS 496 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.57 1xawA1 LYS 496 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1xawA1 LYS 496 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xawA1 LYS 497 H -0.18 0.61 -0.12 -0.55 8.42 8.18 1xawA1 LYS 497 HA -0.13 0.01 0.44 -0.75 4.32 3.89 1xawA1 LYS 497 HB2 -0.26 0.05 0.11 -0.04 1.87 1.73 1xawA1 LYS 497 HB3 -0.04 0.14 0.14 -0.04 1.79 1.99 1xawA1 LYS 497 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.28 1xawA1 LYS 497 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 1xawA1 LYS 497 HD2 0.08 0.04 0.01 -0.04 1.69 1.78 1xawA1 LYS 497 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1xawA1 LYS 497 HE2 0.04 -0.04 0.01 -0.04 2.99 2.97 1xawA1 LYS 497 HE3 0.10 0.03 0.01 -0.04 2.99 3.09 1xawA1 ASN 498 H 0.00 0.51 -0.19 -0.55 8.53 8.31 1xawA1 ASN 498 HA 0.05 0.01 0.49 -0.75 4.76 4.56 1xawA1 ASN 498 HB2 0.04 0.12 0.20 -0.04 2.88 3.19 1xawA1 ASN 498 HB3 0.04 -0.07 0.02 -0.04 2.79 2.74 1xawA1 ASN 498 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.93 1xawA1 ASN 498 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.63 1xawA1 HIS 499 H 0.12 0.63 -0.06 -0.55 8.41 8.55 1xawA1 HIS 499 HA 0.04 -0.00 0.52 -0.75 4.63 4.43 1xawA1 HIS 499 HB2 -0.00 0.06 0.15 -0.04 3.26 3.43 1xawA1 HIS 499 HB3 -0.02 0.10 0.17 -0.04 3.20 3.41 1xawA1 HIS 499 HD2 -0.01 0.00 0.01 -0.04 6.97 6.92 1xawA1 HIS 499 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1xawA1 CYS 500 H 0.04 0.59 -0.23 -0.55 8.50 8.35 1xawA1 CYS 500 HA 0.04 -0.01 0.47 -0.75 4.58 4.32 1xawA1 CYS 500 HB2 -0.03 0.22 0.26 -0.04 2.97 3.38 1xawA1 CYS 500 HB3 0.04 -0.04 -0.05 -0.04 2.97 2.88 1xawA1 LYS 501 H 0.08 0.44 -0.15 -0.55 8.42 8.25 1xawA1 LYS 501 HA 0.10 0.04 0.53 -0.75 4.32 4.23 1xawA1 LYS 501 HB2 0.08 0.08 0.16 -0.04 1.87 2.16 1xawA1 LYS 501 HB3 0.08 -0.04 0.06 -0.04 1.79 1.84 1xawA1 LYS 501 HG2 0.07 -0.06 0.04 -0.04 1.46 1.47 1xawA1 LYS 501 HG3 0.05 0.30 0.13 -0.04 1.46 1.90 1xawA1 LYS 501 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 1xawA1 LYS 501 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 1xawA1 LYS 501 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1xawA1 LYS 501 HE3 0.06 -0.02 0.03 -0.04 2.99 3.01 1xawA1 GLN 502 H 0.15 0.55 -0.09 -0.55 8.47 8.54 1xawA1 GLN 502 HA 0.33 0.03 0.48 -0.75 4.36 4.44 1xawA1 GLN 502 HB2 0.46 -0.05 0.11 -0.04 2.15 2.64 1xawA1 GLN 502 HB3 0.20 0.14 0.18 -0.04 2.02 2.50 1xawA1 GLN 502 HG2 0.18 -0.03 0.10 -0.04 2.40 2.61 1xawA1 GLN 502 HG3 0.26 0.15 0.09 -0.04 2.39 2.86 1xawA1 GLN 502 HE21 0.07 -0.03 -0.07 -0.04 6.97 6.91 1xawA1 GLN 502 HE22 0.12 0.03 -0.14 -0.04 7.69 7.66 1xawA1 LEU 503 H 0.11 0.64 -0.15 -0.55 8.37 8.42 1xawA1 LEU 503 HA -0.20 -0.01 0.50 -0.75 4.35 3.88 1xawA1 LEU 503 HB2 0.04 0.20 0.22 -0.04 1.64 2.06 1xawA1 LEU 503 HB3 -0.09 -0.03 0.01 -0.04 1.64 1.49 1xawA1 LEU 503 HG 0.17 0.01 0.05 -0.04 1.64 1.83 1xawA1 LEU 503 HD13 -0.26 -0.00 -0.07 -0.04 0.93 0.56 1xawA1 LEU 503 HD23 -0.11 -0.01 0.07 -0.04 0.89 0.80 1xawA1 LYS 504 H -0.05 0.50 -0.20 -0.55 8.42 8.11 1xawA1 LYS 504 HA -0.47 -0.01 0.37 -0.75 4.32 3.45 1xawA1 LYS 504 HB2 -0.15 0.11 0.18 -0.04 1.87 1.97 1xawA1 LYS 504 HB3 -0.05 0.11 0.15 -0.04 1.79 1.96 1xawA1 LYS 504 HG2 -0.12 -0.03 -0.04 -0.04 1.46 1.22 1xawA1 LYS 504 HG3 -0.38 -0.04 0.07 -0.04 1.46 1.07 1xawA1 LYS 504 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1xawA1 LYS 504 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1xawA1 LYS 504 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xawA1 LYS 504 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1xawA1 SER 505 H -0.02 0.44 -0.27 -0.55 8.46 8.06 1xawA1 SER 505 HA 0.05 0.01 0.44 -0.75 4.49 4.23 1xawA1 SER 505 HB2 0.23 0.02 0.13 -0.04 3.95 4.28 1xawA1 SER 505 HB3 0.45 0.15 0.23 -0.04 3.93 4.72 1xawA1 LYS 506 H -0.69 0.62 0.00 -0.55 8.42 7.80 1xawA1 LYS 506 HA -1.93 0.02 0.43 -0.75 4.32 2.08 1xawA1 LYS 506 HB2 -2.00 0.07 0.17 -0.04 1.87 0.07 1xawA1 LYS 506 HB3 -0.74 0.05 0.20 -0.04 1.79 1.25 1xawA1 LYS 506 HG2 -0.69 -0.02 -0.12 -0.04 1.46 0.59 1xawA1 LYS 506 HG3 -0.98 -0.02 0.05 -0.04 1.46 0.48 1xawA1 LYS 506 HD2 -0.42 0.01 0.01 -0.04 1.69 1.25 1xawA1 LYS 506 HD3 -0.33 -0.01 -0.00 -0.04 1.68 1.30 1xawA1 LYS 506 HE2 -0.27 0.00 -0.03 -0.04 2.99 2.65 1xawA1 LYS 506 HE3 0.07 -0.02 -0.00 -0.04 2.99 3.00 1xawA1 LEU 507 H -0.42 0.75 -0.05 -0.55 8.37 8.10 1xawA1 LEU 507 HA -0.20 -0.02 0.47 -0.75 4.35 3.84 1xawA1 LEU 507 HB2 -0.34 0.12 0.12 -0.04 1.64 1.50 1xawA1 LEU 507 HB3 -0.41 -0.06 0.01 -0.04 1.64 1.14 1xawA1 LEU 507 HG -0.41 0.10 0.07 -0.04 1.64 1.36 1xawA1 LEU 507 HD13 -0.52 0.00 -0.20 -0.04 0.93 0.17 1xawA1 LEU 507 HD23 -0.75 -0.04 0.04 -0.04 0.89 0.10 1xawA1 SER 508 H -0.14 0.58 -0.18 -0.55 8.46 8.18 1xawA1 SER 508 HA 0.02 -0.02 0.46 -0.75 4.49 4.20 1xawA1 SER 508 HB2 -0.03 0.07 0.16 -0.04 3.95 4.11 1xawA1 SER 508 HB3 0.01 0.17 0.21 -0.04 3.93 4.28 1xawA1 HIS 509 H -0.02 0.54 -0.18 -0.55 8.41 8.20 1xawA1 HIS 509 HA 0.04 -0.00 0.44 -0.75 4.63 4.35 1xawA1 HIS 509 HB2 0.13 -0.01 0.09 -0.04 3.26 3.43 1xawA1 HIS 509 HB3 -0.24 0.17 0.20 -0.04 3.20 3.29 1xawA1 HIS 509 HD2 -0.08 -0.03 -0.11 -0.04 6.97 6.71 1xawA1 HIS 509 HE1 0.16 -0.05 -0.01 -0.04 7.75 7.81 1xawA1 ILE 510 H -0.13 0.60 0.01 -0.55 8.25 8.18 1xawA1 ILE 510 HA -0.19 0.05 0.45 -0.75 4.18 3.74 1xawA1 ILE 510 HB 0.02 0.07 0.19 -0.04 1.89 2.13 1xawA1 ILE 510 HG12 -0.81 -0.02 0.05 -0.04 1.49 0.67 1xawA1 ILE 510 HG13 -0.45 0.17 0.10 -0.04 1.21 0.98 1xawA1 ILE 510 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1xawA1 ILE 510 HD13 -0.71 -0.02 -0.08 -0.04 0.88 0.03 1xawA1 LYS 511 H -0.00 0.62 -0.22 -0.55 8.42 8.26 1xawA1 LYS 511 HA -0.24 -0.03 0.34 -0.75 4.32 3.63 1xawA1 LYS 511 HB2 -0.14 0.01 0.12 -0.04 1.87 1.82 1xawA1 LYS 511 HB3 -0.02 0.17 0.17 -0.04 1.79 2.07 1xawA1 LYS 511 HG2 -0.08 -0.01 -0.18 -0.04 1.46 1.14 1xawA1 LYS 511 HG3 -0.22 -0.07 0.05 -0.04 1.46 1.19 1xawA1 LYS 511 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1xawA1 LYS 511 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1xawA1 LYS 511 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1xawA1 LYS 511 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1xawA1 LYS 512 H -0.07 0.47 -0.23 -0.55 8.42 8.04 1xawA1 LYS 512 HA -0.03 -0.02 0.45 -0.75 4.32 3.96 1xawA1 LYS 512 HB2 0.00 0.05 0.15 -0.04 1.87 2.04 1xawA1 LYS 512 HB3 -0.06 0.18 0.22 -0.04 1.79 2.09 1xawA1 LYS 512 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.20 1xawA1 LYS 512 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1xawA1 LYS 512 HD2 0.07 -0.00 0.00 -0.04 1.69 1.71 1xawA1 LYS 512 HD3 0.10 0.03 0.00 -0.04 1.68 1.77 1xawA1 LYS 512 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 1xawA1 LYS 512 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1xawA1 MET 513 H -0.16 0.63 -0.10 -0.55 8.47 8.30 1xawA1 MET 513 HA -0.00 -0.02 0.42 -0.75 4.52 4.16 1xawA1 MET 513 HB2 0.11 0.10 0.15 -0.04 2.15 2.47 1xawA1 MET 513 HB3 0.11 -0.11 0.01 -0.04 2.03 2.00 1xawA1 MET 513 HG2 -0.63 0.20 0.05 -0.04 2.63 2.21 1xawA1 MET 513 HG3 0.02 0.20 -0.07 -0.04 2.56 2.66 1xawA1 MET 513 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 1xawA1 VAL 514 H -0.01 0.62 -0.12 -0.55 8.24 8.18 1xawA1 VAL 514 HA 0.00 -0.03 0.47 -0.75 4.13 3.82 1xawA1 VAL 514 HB -0.09 0.13 0.16 -0.04 2.12 2.28 1xawA1 VAL 514 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 1xawA1 VAL 514 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1xawA1 GLY 515 H -0.03 0.62 -0.12 -0.55 8.43 8.35 1xawA1 GLY 515 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.86 1xawA1 GLY 515 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 1xawA1 ASP 516 H 0.01 0.68 -0.06 -0.55 8.40 8.49 1xawA1 ASP 516 HA 0.01 -0.01 0.40 -0.75 4.63 4.28 1xawA1 ASP 516 HB2 0.05 0.09 0.23 -0.04 2.71 3.03 1xawA1 ASP 516 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 1xawA1 TYR 517 H 0.13 0.59 -0.10 -0.55 8.29 8.37 1xawA1 TYR 517 HA -0.03 0.03 0.41 -0.75 4.56 4.21 1xawA1 TYR 517 HB2 -0.07 -0.00 0.16 -0.04 3.06 3.11 1xawA1 TYR 517 HB3 -0.07 0.12 0.18 -0.04 2.98 3.17 1xawA1 TYR 517 HD2 -0.06 0.12 -0.08 -0.04 7.15 7.08 1xawA1 TYR 517 HE2 -0.05 -0.01 -0.23 -0.04 6.85 6.52 1xawA1 ASP 518 H 0.06 0.63 -0.08 -0.55 8.40 8.46 1xawA1 ASP 518 HA -0.17 -0.02 0.36 -0.75 4.63 4.05 1xawA1 ASP 518 HB2 -0.02 0.10 0.15 -0.04 2.71 2.91 1xawA1 ASP 518 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.59 1xawA1 ARG 519 H -0.04 0.55 -0.21 -0.55 8.46 8.21 1xawA1 ARG 519 HA -0.05 0.01 0.46 -0.75 4.34 4.01 1xawA1 ARG 519 HB2 -0.02 0.12 0.18 -0.04 1.90 2.15 1xawA1 ARG 519 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 1xawA1 ARG 519 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 1xawA1 ARG 519 HG3 -0.02 0.17 0.08 -0.04 1.67 1.85 1xawA1 ARG 519 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1xawA1 ARG 519 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 1xawA1 GLN 520 H -0.07 0.59 -0.08 -0.55 8.47 8.37 1xawA1 GLN 520 HA -0.05 -0.01 0.43 -0.75 4.36 3.97 1xawA1 GLN 520 HB2 -0.08 0.10 0.16 -0.04 2.15 2.29 1xawA1 GLN 520 HB3 -0.05 -0.07 0.04 -0.04 2.02 1.90 1xawA1 GLN 520 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 1xawA1 GLN 520 HG3 -0.00 0.11 0.08 -0.04 2.39 2.53 1xawA1 GLN 520 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 1xawA1 GLN 520 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1xawA1 LYS 521 H -0.25 0.46 -0.33 -0.55 8.42 7.74 1xawA1 LYS 521 HA -0.17 0.10 0.71 -0.75 4.32 4.20 1xawA1 LYS 521 HB2 -0.38 0.07 0.04 -0.04 1.87 1.55 1xawA1 LYS 521 HB3 -0.25 -0.08 0.12 -0.04 1.79 1.54 1xawA1 LYS 521 HG2 -1.01 0.17 -0.07 -0.04 1.46 0.51 1xawA1 LYS 521 HG3 -1.02 -0.14 -0.09 -0.04 1.46 0.17 1xawA1 LYS 521 HD2 -0.20 0.11 -0.14 -0.04 1.69 1.42 1xawA1 LYS 521 HD3 -0.19 -0.04 -0.11 -0.04 1.68 1.30 1xawA1 LYS 521 HE2 -0.13 0.04 0.05 -0.04 2.99 2.90 1xawA1 LYS 521 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1xawA1 THR 522 H -0.10 0.38 -0.52 -0.55 8.28 7.49 1xawA1 THR 522 HA -0.07 0.06 0.40 -0.75 4.39 4.03 1xawA1 THR 522 HB -0.05 0.24 0.17 -0.04 4.32 4.63 1xawA1 THR 522 HG23 -0.04 -0.04 0.05 -0.04 1.22 1.16