============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 16 1.040 -1.914 -6.613 1.641 -99.200 -91.000 TRP6 16 1.020 -0.190 -5.071 2.088 -99.200 -91.000 HIS 21 0.900 7.468 6.027 -4.170 -99.200 -91.000 PHE 27 1.000 2.723 2.472 -2.720 -99.200 -91.000 PHE 28 1.000 3.567 -5.649 -3.082 -99.200 -91.000 HIS 31 0.900 -8.347 -0.910 -0.173 -99.200 -91.000 TRP 38 1.040 9.482 2.475 -0.376 -99.200 -91.000 TRP6 38 1.020 8.875 2.351 -2.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i5hW12 GLY 450 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.63 1i5hW12 GLY 450 HA3 -0.01 -0.03 0.12 -0.51 4.01 3.58 1i5hW12 SER 451 H -0.01 0.23 -0.06 -0.55 8.46 8.07 1i5hW12 SER 451 HA -0.01 0.10 0.44 -0.75 4.49 4.27 1i5hW12 SER 451 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 1i5hW12 SER 451 HB3 -0.01 0.18 -0.10 -0.04 3.93 3.95 1i5hW12 PRO 452 HA -0.02 0.13 0.43 -0.51 4.44 4.48 1i5hW12 PRO 452 HB2 -0.01 0.04 0.15 -0.04 2.28 2.42 1i5hW12 PRO 452 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 1i5hW12 PRO 452 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1i5hW12 PRO 452 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 1i5hW12 PRO 452 HD2 -0.01 0.11 0.05 -0.04 3.68 3.80 1i5hW12 PRO 452 HD3 -0.01 0.13 0.02 -0.04 3.65 3.74 1i5hW12 VAL 453 H -0.01 0.55 0.11 -0.55 8.24 8.34 1i5hW12 VAL 453 HA -0.01 0.09 0.54 -0.75 4.13 3.99 1i5hW12 VAL 453 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1i5hW12 VAL 453 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1i5hW12 VAL 453 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1i5hW12 ASP 454 H -0.01 0.22 0.17 -0.55 8.40 8.22 1i5hW12 ASP 454 HA -0.01 0.14 0.77 -0.75 4.63 4.77 1i5hW12 ASP 454 HB2 -0.01 -0.09 0.07 -0.04 2.71 2.64 1i5hW12 ASP 454 HB3 -0.01 0.05 -0.10 -0.04 2.70 2.60 1i5hW12 SER 455 H -0.01 0.02 0.15 -0.55 8.46 8.07 1i5hW12 SER 455 HA -0.03 0.39 0.60 -0.75 4.49 4.70 1i5hW12 SER 455 HB2 -0.04 0.13 0.24 -0.04 3.95 4.24 1i5hW12 SER 455 HB3 -0.03 0.00 -0.26 -0.04 3.93 3.60 1i5hW12 ASN 456 H -0.01 -0.06 0.15 -0.55 8.53 8.06 1i5hW12 ASN 456 HA -0.01 -0.03 0.37 -0.75 4.76 4.34 1i5hW12 ASN 456 HB2 -0.02 0.11 -0.46 -0.04 2.88 2.46 1i5hW12 ASN 456 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 1i5hW12 ASN 456 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.99 1i5hW12 ASN 456 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1i5hW12 ASP 457 H -0.01 0.15 0.12 -0.55 8.40 8.11 1i5hW12 ASP 457 HA -0.01 0.17 0.96 -0.75 4.63 5.00 1i5hW12 ASP 457 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 1i5hW12 ASP 457 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.63 1i5hW12 LEU 458 H -0.00 0.13 0.10 -0.55 8.37 8.05 1i5hW12 LEU 458 HA 0.00 0.20 0.81 -0.75 4.35 4.61 1i5hW12 LEU 458 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.50 1i5hW12 LEU 458 HB3 0.00 0.11 -0.31 -0.04 1.64 1.40 1i5hW12 LEU 458 HG -0.02 0.05 -0.23 -0.04 1.64 1.39 1i5hW12 LEU 458 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.72 1i5hW12 LEU 458 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1i5hW12 GLY 459 H 0.01 -0.02 0.07 -0.55 8.43 7.94 1i5hW12 GLY 459 HA2 0.01 -0.02 0.31 -0.51 4.01 3.81 1i5hW12 GLY 459 HA3 0.01 0.24 0.72 -0.51 4.01 4.48 1i5hW12 PRO 460 HA 0.01 0.04 0.51 -0.51 4.44 4.49 1i5hW12 PRO 460 HB2 0.01 0.02 0.24 -0.04 2.28 2.51 1i5hW12 PRO 460 HB3 0.00 -0.04 0.12 -0.04 2.02 2.07 1i5hW12 PRO 460 HG2 0.02 0.11 0.09 -0.04 2.03 2.21 1i5hW12 PRO 460 HG3 0.01 -0.03 0.11 -0.04 2.03 2.08 1i5hW12 PRO 460 HD2 0.02 0.44 0.20 -0.04 3.68 4.29 1i5hW12 PRO 460 HD3 0.01 0.01 0.23 -0.04 3.65 3.85 1i5hW12 LEU 461 H 0.04 0.36 -0.26 -0.55 8.37 7.96 1i5hW12 LEU 461 HA 0.09 -0.06 0.23 -0.75 4.35 3.86 1i5hW12 LEU 461 HB2 0.14 0.26 -0.08 -0.04 1.64 1.92 1i5hW12 LEU 461 HB3 0.20 -0.09 -0.01 -0.04 1.64 1.71 1i5hW12 LEU 461 HG 0.02 -0.07 -0.56 -0.04 1.64 0.99 1i5hW12 LEU 461 HD13 -0.02 -0.01 -0.31 -0.04 0.93 0.54 1i5hW12 LEU 461 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1i5hW12 PRO 462 HA 0.03 0.10 0.31 -0.51 4.44 4.37 1i5hW12 PRO 462 HB2 0.07 0.07 -0.18 -0.04 2.28 2.20 1i5hW12 PRO 462 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 1i5hW12 PRO 462 HG2 -0.90 -0.01 -0.14 -0.04 2.03 0.94 1i5hW12 PRO 462 HG3 -0.28 0.03 -0.06 -0.04 2.03 1.68 1i5hW12 PRO 462 HD2 -0.12 0.08 0.02 -0.04 3.68 3.62 1i5hW12 PRO 462 HD3 -0.08 0.02 0.12 -0.04 3.65 3.67 1i5hW12 PRO 463 HA 0.11 0.08 0.52 -0.51 4.44 4.64 1i5hW12 PRO 463 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 1i5hW12 PRO 463 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 1i5hW12 PRO 463 HG2 0.14 0.01 0.12 -0.04 2.03 2.26 1i5hW12 PRO 463 HG3 0.07 0.04 0.08 -0.04 2.03 2.19 1i5hW12 PRO 463 HD2 0.12 0.07 0.14 -0.04 3.68 3.97 1i5hW12 PRO 463 HD3 0.07 0.15 0.16 -0.04 3.65 3.99 1i5hW12 GLY 464 H 0.10 0.20 0.24 -0.55 8.43 8.42 1i5hW12 GLY 464 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1i5hW12 GLY 464 HA3 0.02 0.09 0.63 -0.51 4.01 4.24 1i5hW12 TRP 465 H 0.19 0.26 0.12 -0.55 7.97 7.99 1i5hW12 TRP 465 HA 0.08 0.27 0.98 -0.75 4.62 5.19 1i5hW12 TRP 465 HB2 0.07 0.20 -0.21 -0.04 3.23 3.25 1i5hW12 TRP 465 HB3 0.14 -0.07 -0.01 -0.04 3.23 3.25 1i5hW12 TRP 465 HD1 0.05 0.11 -0.74 -0.04 7.22 6.59 1i5hW12 TRP 465 HE1 0.04 0.01 -0.11 -0.04 10.20 10.10 1i5hW12 TRP 465 HE3 0.24 -0.09 -0.08 -0.04 7.59 7.62 1i5hW12 TRP 465 HZ2 0.04 0.01 -0.06 -0.04 7.44 7.38 1i5hW12 TRP 465 HZ3 0.24 0.06 -0.58 -0.04 7.13 6.80 1i5hW12 TRP 465 HH2 0.07 0.03 -0.12 -0.04 7.19 7.13 1i5hW12 GLU 466 H 0.39 0.38 0.35 -0.55 8.60 9.17 1i5hW12 GLU 466 HA 0.03 0.16 0.69 -0.75 4.29 4.41 1i5hW12 GLU 466 HB2 0.01 -0.02 -0.18 -0.04 2.09 1.86 1i5hW12 GLU 466 HB3 -0.02 -0.02 -0.18 -0.04 1.99 1.74 1i5hW12 GLU 466 HG2 -0.06 -0.02 -0.00 -0.04 2.34 2.22 1i5hW12 GLU 466 HG3 -0.08 0.19 0.15 -0.04 2.34 2.56 1i5hW12 GLU 467 H -0.08 0.18 0.09 -0.55 8.60 8.24 1i5hW12 GLU 467 HA -0.38 0.30 0.90 -0.75 4.29 4.36 1i5hW12 GLU 467 HB2 -0.29 0.06 0.02 -0.04 2.09 1.84 1i5hW12 GLU 467 HB3 -0.26 -0.02 0.04 -0.04 1.99 1.71 1i5hW12 GLU 467 HG2 -0.10 -0.06 0.20 -0.04 2.34 2.33 1i5hW12 GLU 467 HG3 -0.13 -0.01 0.11 -0.04 2.34 2.27 1i5hW12 ARG 468 H -0.55 0.40 0.13 -0.55 8.46 7.89 1i5hW12 ARG 468 HA -0.25 0.16 0.83 -0.75 4.34 4.32 1i5hW12 ARG 468 HB2 -0.73 0.01 -0.07 -0.04 1.90 1.06 1i5hW12 ARG 468 HB3 -0.66 0.03 -0.17 -0.04 1.80 0.96 1i5hW12 ARG 468 HG2 -0.12 0.01 -0.20 -0.04 1.67 1.32 1i5hW12 ARG 468 HG3 -0.04 -0.01 -0.12 -0.04 1.67 1.46 1i5hW12 ARG 468 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 1i5hW12 ARG 468 HD3 -0.06 0.06 -0.02 -0.04 3.22 3.16 1i5hW12 THR 469 H -0.16 0.15 0.11 -0.55 8.28 7.83 1i5hW12 THR 469 HA -0.05 0.07 0.57 -0.75 4.39 4.23 1i5hW12 THR 469 HB -0.04 0.02 0.02 -0.04 4.32 4.27 1i5hW12 THR 469 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 1i5hW12 HIS 470 H 0.26 0.40 -0.12 -0.55 8.41 8.41 1i5hW12 HIS 470 HA 0.27 0.12 0.52 -0.75 4.63 4.79 1i5hW12 HIS 470 HB2 0.43 0.23 0.22 -0.04 3.26 4.11 1i5hW12 HIS 470 HB3 0.46 -0.23 0.14 -0.04 3.20 3.52 1i5hW12 HIS 470 HD2 -0.29 0.06 0.03 -0.04 6.97 6.72 1i5hW12 HIS 470 HE1 0.32 0.05 0.02 -0.04 7.75 8.11 1i5hW12 THR 471 H -0.76 0.18 0.16 -0.55 8.28 7.31 1i5hW12 THR 471 HA -0.04 0.14 0.35 -0.75 4.39 4.09 1i5hW12 THR 471 HB -0.08 0.02 -0.03 -0.04 4.32 4.19 1i5hW12 THR 471 HG23 -0.04 0.02 0.07 -0.04 1.22 1.23 1i5hW12 ASP 472 H 0.33 -0.03 -0.43 -0.55 8.40 7.72 1i5hW12 ASP 472 HA 0.12 0.20 0.63 -0.75 4.63 4.83 1i5hW12 ASP 472 HB2 0.36 -0.08 0.01 -0.04 2.71 2.96 1i5hW12 ASP 472 HB3 0.15 0.06 0.10 -0.04 2.70 2.97 1i5hW12 GLY 473 H 0.22 0.39 -0.40 -0.55 8.43 8.09 1i5hW12 GLY 473 HA2 0.10 0.07 0.24 -0.51 4.01 3.90 1i5hW12 GLY 473 HA3 0.09 0.22 0.81 -0.51 4.01 4.62 1i5hW12 ARG 474 H 0.29 -0.01 -0.26 -0.55 8.46 7.93 1i5hW12 ARG 474 HA 0.16 0.13 0.56 -0.75 4.34 4.44 1i5hW12 ARG 474 HB2 0.45 -0.10 0.09 -0.04 1.90 2.30 1i5hW12 ARG 474 HB3 0.24 0.11 -0.03 -0.04 1.80 2.08 1i5hW12 ARG 474 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.65 1i5hW12 ARG 474 HG3 0.09 0.02 -0.13 -0.04 1.67 1.61 1i5hW12 ARG 474 HD2 0.13 -0.14 -0.03 -0.04 3.22 3.13 1i5hW12 ARG 474 HD3 -0.28 0.02 -0.02 -0.04 3.22 2.90 1i5hW12 VAL 475 H 0.12 0.19 0.22 -0.55 8.24 8.21 1i5hW12 VAL 475 HA -0.04 0.08 0.79 -0.75 4.13 4.21 1i5hW12 VAL 475 HB -0.05 -0.03 0.04 -0.04 2.12 2.05 1i5hW12 VAL 475 HG13 -0.05 -0.02 0.13 -0.04 0.97 0.98 1i5hW12 VAL 475 HG23 -0.26 0.02 -0.40 -0.04 0.95 0.26 1i5hW12 PHE 476 H -0.25 0.23 0.33 -0.55 8.34 8.09 1i5hW12 PHE 476 HA 0.28 0.20 0.72 -0.75 4.62 5.07 1i5hW12 PHE 476 HB2 -0.12 0.15 0.21 -0.04 3.15 3.35 1i5hW12 PHE 476 HB3 -0.61 -0.06 0.08 -0.04 3.06 2.43 1i5hW12 PHE 476 HD2 -0.08 0.13 -0.10 -0.04 7.28 7.18 1i5hW12 PHE 476 HE2 -0.01 -0.02 -0.23 -0.04 7.38 7.08 1i5hW12 PHE 476 HZ -0.05 -0.00 -0.14 -0.04 7.32 7.09 1i5hW12 PHE 477 H 0.70 0.49 0.36 -0.55 8.34 9.33 1i5hW12 PHE 477 HA 0.23 0.28 1.12 -0.75 4.62 5.50 1i5hW12 PHE 477 HB2 0.20 0.12 0.18 -0.04 3.15 3.61 1i5hW12 PHE 477 HB3 0.19 -0.07 0.08 -0.04 3.06 3.22 1i5hW12 PHE 477 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 1i5hW12 PHE 477 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.33 1i5hW12 PHE 477 HZ -0.03 0.01 -0.00 -0.04 7.32 7.26 1i5hW12 ILE 478 H 0.67 0.36 0.34 -0.55 8.25 9.07 1i5hW12 ILE 478 HA 0.17 0.18 0.91 -0.75 4.18 4.69 1i5hW12 ILE 478 HB 0.39 -0.01 -0.18 -0.04 1.89 2.05 1i5hW12 ILE 478 HG12 -0.04 0.16 -0.29 -0.04 1.49 1.29 1i5hW12 ILE 478 HG13 0.04 -0.07 -0.25 -0.04 1.21 0.88 1i5hW12 ILE 478 HG23 0.12 0.07 -0.05 -0.04 0.93 1.03 1i5hW12 ILE 478 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1i5hW12 ASN 479 H -0.65 0.48 0.26 -0.55 8.53 8.07 1i5hW12 ASN 479 HA -1.21 0.39 1.10 -0.75 4.76 4.29 1i5hW12 ASN 479 HB2 -1.01 0.10 0.21 -0.04 2.88 2.14 1i5hW12 ASN 479 HB3 -2.41 0.03 0.11 -0.04 2.79 0.49 1i5hW12 ASN 479 HD21 -0.22 0.11 0.02 -0.04 7.03 6.89 1i5hW12 ASN 479 HD22 -0.16 0.02 -0.04 -0.04 7.74 7.52 1i5hW12 HIS 480 H -0.23 0.83 0.20 -0.55 8.41 8.67 1i5hW12 HIS 480 HA -0.15 0.14 0.77 -0.75 4.63 4.64 1i5hW12 HIS 480 HB2 -0.10 -0.02 -0.03 -0.04 3.26 3.07 1i5hW12 HIS 480 HB3 -0.07 0.03 0.16 -0.04 3.20 3.27 1i5hW12 HIS 480 HD2 -0.10 0.00 -0.50 -0.04 6.97 6.33 1i5hW12 HIS 480 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.63 1i5hW12 ASN 481 H -0.20 0.03 -0.24 -0.55 8.53 7.58 1i5hW12 ASN 481 HA -0.05 0.22 0.78 -0.75 4.76 4.96 1i5hW12 ASN 481 HB2 -0.09 -0.02 0.05 -0.04 2.88 2.78 1i5hW12 ASN 481 HB3 -0.04 0.05 0.06 -0.04 2.79 2.82 1i5hW12 ASN 481 HD21 -0.00 0.11 0.03 -0.04 7.03 7.13 1i5hW12 ASN 481 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 1i5hW12 ILE 482 H -0.14 -0.00 -0.04 -0.55 8.25 7.51 1i5hW12 ILE 482 HA -0.07 0.25 0.74 -0.75 4.18 4.35 1i5hW12 ILE 482 HB -0.05 0.05 0.13 -0.04 1.89 1.98 1i5hW12 ILE 482 HG12 -0.08 -0.11 -0.07 -0.04 1.49 1.18 1i5hW12 ILE 482 HG13 -0.09 0.02 -0.19 -0.04 1.21 0.91 1i5hW12 ILE 482 HG23 -0.03 0.05 -0.09 -0.04 0.93 0.81 1i5hW12 ILE 482 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 1i5hW12 LYS 483 H -0.15 0.02 -0.23 -0.55 8.42 7.51 1i5hW12 LYS 483 HA -0.17 0.14 0.38 -0.75 4.32 3.91 1i5hW12 LYS 483 HB2 -0.09 0.10 -0.16 -0.04 1.87 1.68 1i5hW12 LYS 483 HB3 -0.10 -0.02 0.09 -0.04 1.79 1.72 1i5hW12 LYS 483 HG2 -0.12 0.00 -0.06 -0.04 1.46 1.24 1i5hW12 LYS 483 HG3 -0.22 0.02 -0.01 -0.04 1.46 1.21 1i5hW12 LYS 483 HD2 -0.19 -0.03 -0.21 -0.04 1.69 1.21 1i5hW12 LYS 483 HD3 -0.11 -0.05 -0.38 -0.04 1.68 1.10 1i5hW12 LYS 483 HE2 -0.10 0.06 -0.13 -0.04 2.99 2.79 1i5hW12 LYS 483 HE3 -0.11 -0.02 -0.08 -0.04 2.99 2.74 1i5hW12 LYS 484 H -0.18 0.21 0.07 -0.55 8.42 7.97 1i5hW12 LYS 484 HA -0.07 0.11 0.75 -0.75 4.32 4.36 1i5hW12 LYS 484 HB2 -0.07 0.10 -0.36 -0.04 1.87 1.49 1i5hW12 LYS 484 HB3 -0.07 -0.08 0.00 -0.04 1.79 1.61 1i5hW12 LYS 484 HG2 -0.03 0.06 0.08 -0.04 1.46 1.53 1i5hW12 LYS 484 HG3 -0.04 0.07 0.09 -0.04 1.46 1.54 1i5hW12 LYS 484 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1i5hW12 LYS 484 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1i5hW12 LYS 484 HE2 -0.02 0.05 0.00 -0.04 2.99 2.99 1i5hW12 LYS 484 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1i5hW12 THR 485 H -0.06 0.14 0.17 -0.55 8.28 7.98 1i5hW12 THR 485 HA 0.15 0.20 1.04 -0.75 4.39 5.03 1i5hW12 THR 485 HB 0.10 -0.03 0.06 -0.04 4.32 4.41 1i5hW12 THR 485 HG23 -0.27 -0.01 0.02 -0.04 1.22 0.92 1i5hW12 GLN 486 H 0.23 0.67 0.38 -0.55 8.47 9.20 1i5hW12 GLN 486 HA -0.01 0.04 0.65 -0.75 4.36 4.29 1i5hW12 GLN 486 HB2 0.16 -0.12 0.00 -0.04 2.15 2.15 1i5hW12 GLN 486 HB3 0.16 0.13 -0.08 -0.04 2.02 2.19 1i5hW12 GLN 486 HG2 0.58 0.02 -0.23 -0.04 2.40 2.72 1i5hW12 GLN 486 HG3 0.41 0.06 0.05 -0.04 2.39 2.87 1i5hW12 GLN 486 HE21 -0.01 0.56 -0.33 -0.04 6.97 7.14 1i5hW12 GLN 486 HE22 -0.14 -0.11 -0.49 -0.04 7.69 6.90 1i5hW12 TRP 487 H 0.16 0.13 0.18 -0.55 7.97 7.89 1i5hW12 TRP 487 HA 0.11 0.07 0.57 -0.75 4.62 4.61 1i5hW12 TRP 487 HB2 -0.01 -0.03 0.18 -0.04 3.23 3.33 1i5hW12 TRP 487 HB3 0.01 0.05 -0.03 -0.04 3.23 3.21 1i5hW12 TRP 487 HD1 -0.06 0.01 0.03 -0.04 7.22 7.16 1i5hW12 TRP 487 HE1 -0.17 0.00 0.01 -0.04 10.20 10.00 1i5hW12 TRP 487 HE3 0.10 0.07 0.11 -0.04 7.59 7.83 1i5hW12 TRP 487 HZ2 -1.33 -0.05 0.02 -0.04 7.44 6.05 1i5hW12 TRP 487 HZ3 0.10 0.04 -0.21 -0.04 7.13 7.02 1i5hW12 TRP 487 HH2 -0.22 -0.09 0.05 -0.04 7.19 6.89 1i5hW12 GLU 488 H 0.23 -0.05 -0.04 -0.55 8.60 8.19 1i5hW12 GLU 488 HA 0.09 0.10 0.36 -0.75 4.29 4.09 1i5hW12 GLU 488 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 1i5hW12 GLU 488 HB3 0.01 0.03 -0.15 -0.04 1.99 1.83 1i5hW12 GLU 488 HG2 -0.03 0.07 -0.00 -0.04 2.34 2.33 1i5hW12 GLU 488 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.39 1i5hW12 ASP 489 H -0.10 0.14 0.10 -0.55 8.40 7.99 1i5hW12 ASP 489 HA -0.91 0.28 0.83 -0.75 4.63 4.07 1i5hW12 ASP 489 HB2 -0.20 -0.00 0.17 -0.04 2.71 2.64 1i5hW12 ASP 489 HB3 -0.43 -0.08 0.05 -0.04 2.70 2.20 1i5hW12 PRO 490 HA -0.34 0.11 0.41 -0.51 4.44 4.11 1i5hW12 PRO 490 HB2 -1.14 0.07 -0.07 -0.04 2.28 1.10 1i5hW12 PRO 490 HB3 -0.78 0.05 0.01 -0.04 2.02 1.26 1i5hW12 PRO 490 HG2 -1.27 0.01 0.06 -0.04 2.03 0.79 1i5hW12 PRO 490 HG3 -2.02 0.06 0.00 -0.04 2.03 0.03 1i5hW12 PRO 490 HD2 -2.39 0.09 0.26 -0.04 3.68 1.60 1i5hW12 PRO 490 HD3 -0.71 0.39 0.15 -0.04 3.65 3.44 1i5hW12 ARG 491 H -0.71 0.16 -0.07 -0.55 8.46 7.28 1i5hW12 ARG 491 HA -0.25 0.12 0.44 -0.75 4.34 3.91 1i5hW12 ARG 491 HB2 -0.11 0.09 -0.02 -0.04 1.90 1.82 1i5hW12 ARG 491 HB3 -0.18 -0.01 0.04 -0.04 1.80 1.60 1i5hW12 ARG 491 HG2 -0.39 -0.03 0.06 -0.04 1.67 1.27 1i5hW12 ARG 491 HG3 -0.27 -0.02 -0.05 -0.04 1.67 1.28 1i5hW12 ARG 491 HD2 0.16 -0.04 0.01 -0.04 3.22 3.31 1i5hW12 ARG 491 HD3 0.17 0.03 -0.01 -0.04 3.22 3.37 1i5hW12 MET 492 H -0.31 -0.05 -0.51 -0.55 8.47 7.06 1i5hW12 MET 492 HA -0.10 0.28 0.56 -0.75 4.52 4.51 1i5hW12 MET 492 HB2 -0.16 -0.13 0.03 -0.04 2.15 1.84 1i5hW12 MET 492 HB3 -0.11 0.02 -0.09 -0.04 2.03 1.81 1i5hW12 MET 492 HG2 -0.06 0.00 -0.03 -0.04 2.63 2.50 1i5hW12 MET 492 HG3 -0.06 -0.04 -0.03 -0.04 2.56 2.40 1i5hW12 MET 492 HE3 -0.04 -0.03 -0.07 -0.04 2.10 1.92 1i5hW12 GLN 493 H -0.18 0.14 -0.28 -0.55 8.47 7.60 1i5hW12 GLN 493 HA -0.07 -0.04 0.32 -0.75 4.36 3.82 1i5hW12 GLN 493 HB2 -0.12 0.05 0.15 -0.04 2.15 2.18 1i5hW12 GLN 493 HB3 -0.10 0.10 0.07 -0.04 2.02 2.05 1i5hW12 GLN 493 HG2 -0.03 -0.02 -0.09 -0.04 2.40 2.21 1i5hW12 GLN 493 HG3 -0.04 -0.04 0.06 -0.04 2.39 2.33 1i5hW12 GLN 493 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.89 1i5hW12 GLN 493 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.54 1i5hW12 ASN 494 H -0.10 0.20 -0.42 -0.55 8.53 7.66 1i5hW12 ASN 494 HA -0.03 -0.06 0.50 -0.75 4.76 4.42 1i5hW12 ASN 494 HB2 -0.03 -0.03 -0.06 -0.04 2.88 2.72 1i5hW12 ASN 494 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.70 1i5hW12 ASN 494 HD21 -0.04 -0.09 -0.16 -0.04 7.03 6.70 1i5hW12 ASN 494 HD22 -0.06 0.05 0.00 -0.04 7.74 7.69 1i5hW12 VAL 495 H -0.02 0.04 0.16 -0.55 8.24 7.86 1i5hW12 VAL 495 HA -0.02 -0.05 0.31 -0.75 4.13 3.62 1i5hW12 VAL 495 HB -0.03 0.32 0.16 -0.04 2.12 2.54 1i5hW12 VAL 495 HG13 -0.02 -0.05 -0.04 -0.04 0.97 0.83 1i5hW12 VAL 495 HG23 -0.02 -0.05 -0.27 -0.04 0.95 0.57 1i5hW12 ALA 496 H -0.02 -0.08 0.05 -0.55 8.40 7.79 1i5hW12 ALA 496 HA -0.02 0.09 0.46 -0.75 4.34 4.11 1i5hW12 ALA 496 HB3 -0.03 0.05 -0.16 -0.04 1.41 1.23 1i5hW12 ILE 497 H -0.02 0.23 0.17 -0.55 8.25 8.07 1i5hW12 ILE 497 HA -0.02 0.05 0.35 -0.75 4.18 3.81 1i5hW12 ILE 497 HB -0.01 0.18 0.08 -0.04 1.89 2.09 1i5hW12 ILE 497 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 1i5hW12 ILE 497 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.08 1i5hW12 ILE 497 HG23 -0.01 0.00 0.03 -0.04 0.93 0.91 1i5hW12 ILE 497 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.69 1i5hW12 THR 498 H -0.02 0.08 -0.09 -0.55 8.28 7.71 1i5hW12 THR 498 HA -0.02 0.08 0.47 -0.75 4.39 4.17 1i5hW12 THR 498 HB -0.02 0.02 -0.01 -0.04 4.32 4.26 1i5hW12 THR 498 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1i5hW12 GLY 499 H -0.01 0.14 0.12 -0.55 8.43 8.12 1i5hW12 GLY 499 HA2 -0.01 0.02 0.14 -0.51 4.01 3.66 1i5hW12 GLY 499 HA3 -0.01 0.20 0.59 -0.51 4.01 4.29