============================================================================= 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 -1.873 -6.530 1.646 -99.200 -91.000 TRP6 16 1.020 -0.139 -5.014 2.143 -99.200 -91.000 HIS 21 0.900 7.500 6.010 -4.286 -99.200 -91.000 PHE 27 1.000 2.692 2.575 -2.796 -99.200 -91.000 PHE 28 1.000 4.112 -5.463 -2.937 -99.200 -91.000 HIS 31 0.900 -7.977 -1.101 -0.054 -99.200 -91.000 TRP 38 1.040 9.342 2.175 -0.403 -99.200 -91.000 TRP6 38 1.020 8.977 2.127 -2.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i5hW11 GLY 450 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 1i5hW11 GLY 450 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 1i5hW11 SER 451 H -0.00 0.16 0.10 -0.55 8.46 8.17 1i5hW11 SER 451 HA -0.00 0.23 0.91 -0.75 4.49 4.88 1i5hW11 SER 451 HB2 -0.00 0.02 -0.12 -0.04 3.95 3.80 1i5hW11 SER 451 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 1i5hW11 PRO 452 HA -0.00 0.04 0.41 -0.51 4.44 4.38 1i5hW11 PRO 452 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 1i5hW11 PRO 452 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1i5hW11 PRO 452 HG2 -0.00 0.03 0.17 -0.04 2.03 2.18 1i5hW11 PRO 452 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 1i5hW11 PRO 452 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 1i5hW11 PRO 452 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1i5hW11 VAL 453 H -0.01 0.18 0.21 -0.55 8.24 8.07 1i5hW11 VAL 453 HA -0.01 0.13 0.63 -0.75 4.13 4.12 1i5hW11 VAL 453 HB -0.00 -0.03 0.02 -0.04 2.12 2.07 1i5hW11 VAL 453 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.89 1i5hW11 VAL 453 HG23 -0.00 0.01 -0.44 -0.04 0.95 0.47 1i5hW11 ASP 454 H -0.00 0.23 0.14 -0.55 8.40 8.22 1i5hW11 ASP 454 HA -0.01 0.17 0.71 -0.75 4.63 4.75 1i5hW11 ASP 454 HB2 -0.00 0.07 0.19 -0.04 2.71 2.93 1i5hW11 ASP 454 HB3 -0.00 -0.03 0.11 -0.04 2.70 2.74 1i5hW11 SER 455 H -0.01 0.33 -0.47 -0.55 8.46 7.76 1i5hW11 SER 455 HA -0.01 0.09 0.48 -0.75 4.49 4.30 1i5hW11 SER 455 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1i5hW11 SER 455 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.88 1i5hW11 ASN 456 H -0.02 0.06 0.08 -0.55 8.53 8.10 1i5hW11 ASN 456 HA -0.01 0.14 0.61 -0.75 4.76 4.75 1i5hW11 ASN 456 HB2 -0.03 -0.07 0.09 -0.04 2.88 2.84 1i5hW11 ASN 456 HB3 -0.02 0.07 0.12 -0.04 2.79 2.92 1i5hW11 ASN 456 HD21 -0.03 -0.04 0.09 -0.04 7.03 7.01 1i5hW11 ASN 456 HD22 -0.03 0.01 0.17 -0.04 7.74 7.86 1i5hW11 ASP 457 H -0.02 0.17 0.02 -0.55 8.40 8.03 1i5hW11 ASP 457 HA -0.01 -0.04 0.42 -0.75 4.63 4.24 1i5hW11 ASP 457 HB2 -0.00 -0.06 -0.02 -0.04 2.71 2.58 1i5hW11 ASP 457 HB3 -0.01 0.29 -0.17 -0.04 2.70 2.78 1i5hW11 LEU 458 H -0.01 0.06 0.08 -0.55 8.37 7.95 1i5hW11 LEU 458 HA -0.01 0.23 0.84 -0.75 4.35 4.67 1i5hW11 LEU 458 HB2 -0.02 -0.08 -0.10 -0.04 1.64 1.40 1i5hW11 LEU 458 HB3 -0.01 0.14 -0.27 -0.04 1.64 1.46 1i5hW11 LEU 458 HG -0.03 -0.05 -0.17 -0.04 1.64 1.34 1i5hW11 LEU 458 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1i5hW11 LEU 458 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1i5hW11 GLY 459 H 0.00 -0.06 0.05 -0.55 8.43 7.87 1i5hW11 GLY 459 HA2 0.01 -0.00 0.31 -0.51 4.01 3.81 1i5hW11 GLY 459 HA3 0.01 0.25 0.71 -0.51 4.01 4.47 1i5hW11 PRO 460 HA 0.01 0.01 0.42 -0.51 4.44 4.37 1i5hW11 PRO 460 HB2 0.01 0.03 0.25 -0.04 2.28 2.53 1i5hW11 PRO 460 HB3 0.00 -0.04 0.14 -0.04 2.02 2.09 1i5hW11 PRO 460 HG2 0.02 0.12 0.06 -0.04 2.03 2.19 1i5hW11 PRO 460 HG3 0.01 -0.02 0.11 -0.04 2.03 2.08 1i5hW11 PRO 460 HD2 0.01 0.50 0.27 -0.04 3.68 4.42 1i5hW11 PRO 460 HD3 0.01 0.02 0.21 -0.04 3.65 3.84 1i5hW11 LEU 461 H 0.03 0.59 -0.14 -0.55 8.37 8.30 1i5hW11 LEU 461 HA 0.04 -0.08 0.23 -0.75 4.35 3.79 1i5hW11 LEU 461 HB2 0.15 0.21 -0.13 -0.04 1.64 1.83 1i5hW11 LEU 461 HB3 0.16 -0.09 -0.01 -0.04 1.64 1.66 1i5hW11 LEU 461 HG 0.04 -0.12 -0.56 -0.04 1.64 0.95 1i5hW11 LEU 461 HD13 0.06 0.03 -0.32 -0.04 0.93 0.65 1i5hW11 LEU 461 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 1i5hW11 PRO 462 HA 0.01 0.09 0.28 -0.51 4.44 4.31 1i5hW11 PRO 462 HB2 0.07 0.07 -0.17 -0.04 2.28 2.21 1i5hW11 PRO 462 HB3 -0.06 0.06 0.03 -0.04 2.02 2.02 1i5hW11 PRO 462 HG2 -0.99 -0.00 -0.11 -0.04 2.03 0.89 1i5hW11 PRO 462 HG3 -0.31 0.01 -0.07 -0.04 2.03 1.62 1i5hW11 PRO 462 HD2 -0.30 0.08 0.03 -0.04 3.68 3.45 1i5hW11 PRO 462 HD3 -0.19 0.01 0.12 -0.04 3.65 3.55 1i5hW11 PRO 463 HA 0.10 0.09 0.52 -0.51 4.44 4.63 1i5hW11 PRO 463 HB2 0.08 0.01 0.02 -0.04 2.28 2.35 1i5hW11 PRO 463 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1i5hW11 PRO 463 HG2 0.13 0.01 0.13 -0.04 2.03 2.26 1i5hW11 PRO 463 HG3 0.07 0.05 0.08 -0.04 2.03 2.19 1i5hW11 PRO 463 HD2 0.13 0.07 0.15 -0.04 3.68 3.98 1i5hW11 PRO 463 HD3 0.06 0.15 0.15 -0.04 3.65 3.97 1i5hW11 GLY 464 H 0.05 0.21 0.24 -0.55 8.43 8.39 1i5hW11 GLY 464 HA2 -0.09 0.05 0.37 -0.51 4.01 3.83 1i5hW11 GLY 464 HA3 -0.03 0.06 0.66 -0.51 4.01 4.19 1i5hW11 TRP 465 H 0.13 0.25 0.11 -0.55 7.97 7.92 1i5hW11 TRP 465 HA 0.05 0.27 0.97 -0.75 4.62 5.15 1i5hW11 TRP 465 HB2 0.04 0.23 -0.22 -0.04 3.23 3.24 1i5hW11 TRP 465 HB3 0.10 -0.08 -0.02 -0.04 3.23 3.19 1i5hW11 TRP 465 HD1 0.02 0.09 -0.74 -0.04 7.22 6.55 1i5hW11 TRP 465 HE1 0.02 0.02 -0.10 -0.04 10.20 10.09 1i5hW11 TRP 465 HE3 0.19 -0.11 -0.11 -0.04 7.59 7.52 1i5hW11 TRP 465 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.38 1i5hW11 TRP 465 HZ3 0.19 0.08 -0.55 -0.04 7.13 6.81 1i5hW11 TRP 465 HH2 0.05 0.03 -0.10 -0.04 7.19 7.13 1i5hW11 GLU 466 H 0.41 0.34 0.33 -0.55 8.60 9.13 1i5hW11 GLU 466 HA 0.05 0.14 0.68 -0.75 4.29 4.41 1i5hW11 GLU 466 HB2 0.13 0.00 -0.17 -0.04 2.09 2.02 1i5hW11 GLU 466 HB3 0.04 -0.02 -0.17 -0.04 1.99 1.80 1i5hW11 GLU 466 HG2 -0.02 0.06 0.15 -0.04 2.34 2.49 1i5hW11 GLU 466 HG3 -0.13 -0.01 -0.15 -0.04 2.34 2.00 1i5hW11 GLU 467 H -0.04 0.18 0.08 -0.55 8.60 8.28 1i5hW11 GLU 467 HA -0.30 0.31 0.88 -0.75 4.29 4.42 1i5hW11 GLU 467 HB2 -0.25 0.05 -0.00 -0.04 2.09 1.84 1i5hW11 GLU 467 HB3 -0.16 -0.02 0.02 -0.04 1.99 1.79 1i5hW11 GLU 467 HG2 -0.08 -0.04 0.19 -0.04 2.34 2.37 1i5hW11 GLU 467 HG3 -0.11 -0.01 0.11 -0.04 2.34 2.28 1i5hW11 ARG 468 H -0.61 0.48 0.17 -0.55 8.46 7.94 1i5hW11 ARG 468 HA -0.25 0.15 0.88 -0.75 4.34 4.36 1i5hW11 ARG 468 HB2 -1.00 0.01 -0.04 -0.04 1.90 0.83 1i5hW11 ARG 468 HB3 -0.37 0.05 -0.11 -0.04 1.80 1.33 1i5hW11 ARG 468 HG2 -0.13 0.02 -0.28 -0.04 1.67 1.24 1i5hW11 ARG 468 HG3 -0.07 -0.00 -0.16 -0.04 1.67 1.39 1i5hW11 ARG 468 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1i5hW11 ARG 468 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 1i5hW11 THR 469 H -0.15 0.15 0.11 -0.55 8.28 7.84 1i5hW11 THR 469 HA -0.06 0.03 0.44 -0.75 4.39 4.04 1i5hW11 THR 469 HB 0.02 0.09 -0.09 -0.04 4.32 4.29 1i5hW11 THR 469 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1i5hW11 HIS 470 H 0.23 0.40 -0.11 -0.55 8.41 8.38 1i5hW11 HIS 470 HA 0.27 0.13 0.52 -0.75 4.63 4.79 1i5hW11 HIS 470 HB2 0.33 0.19 0.22 -0.04 3.26 3.97 1i5hW11 HIS 470 HB3 0.41 -0.21 0.13 -0.04 3.20 3.49 1i5hW11 HIS 470 HD2 -0.15 0.08 0.04 -0.04 6.97 6.90 1i5hW11 HIS 470 HE1 0.31 0.06 0.02 -0.04 7.75 8.10 1i5hW11 THR 471 H -0.90 0.18 0.16 -0.55 8.28 7.16 1i5hW11 THR 471 HA -0.07 0.15 0.37 -0.75 4.39 4.08 1i5hW11 THR 471 HB -0.24 -0.02 0.05 -0.04 4.32 4.07 1i5hW11 THR 471 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 1i5hW11 ASP 472 H 0.21 -0.01 -0.38 -0.55 8.40 7.67 1i5hW11 ASP 472 HA 0.10 0.21 0.63 -0.75 4.63 4.82 1i5hW11 ASP 472 HB2 0.44 -0.06 0.04 -0.04 2.71 3.09 1i5hW11 ASP 472 HB3 0.15 0.05 0.10 -0.04 2.70 2.96 1i5hW11 GLY 473 H 0.17 0.48 -0.48 -0.55 8.43 8.05 1i5hW11 GLY 473 HA2 0.08 0.07 0.24 -0.51 4.01 3.89 1i5hW11 GLY 473 HA3 0.09 0.20 0.74 -0.51 4.01 4.52 1i5hW11 ARG 474 H 0.29 -0.01 -0.39 -0.55 8.46 7.81 1i5hW11 ARG 474 HA 0.17 0.13 0.55 -0.75 4.34 4.43 1i5hW11 ARG 474 HB2 0.50 -0.11 0.07 -0.04 1.90 2.33 1i5hW11 ARG 474 HB3 0.46 0.09 -0.07 -0.04 1.80 2.24 1i5hW11 ARG 474 HG2 0.10 0.05 -0.02 -0.04 1.67 1.76 1i5hW11 ARG 474 HG3 0.12 0.03 -0.11 -0.04 1.67 1.66 1i5hW11 ARG 474 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.06 1i5hW11 ARG 474 HD3 -0.20 0.00 -0.03 -0.04 3.22 2.95 1i5hW11 VAL 475 H 0.08 0.18 0.19 -0.55 8.24 8.15 1i5hW11 VAL 475 HA -0.10 0.10 0.71 -0.75 4.13 4.08 1i5hW11 VAL 475 HB -0.09 -0.02 -0.02 -0.04 2.12 1.95 1i5hW11 VAL 475 HG13 -0.08 -0.01 0.13 -0.04 0.97 0.96 1i5hW11 VAL 475 HG23 -0.32 0.05 -0.34 -0.04 0.95 0.30 1i5hW11 PHE 476 H -0.36 0.33 0.35 -0.55 8.34 8.11 1i5hW11 PHE 476 HA -0.07 0.17 0.72 -0.75 4.62 4.69 1i5hW11 PHE 476 HB2 -0.47 0.06 0.10 -0.04 3.15 2.80 1i5hW11 PHE 476 HB3 -1.11 -0.06 0.06 -0.04 3.06 1.91 1i5hW11 PHE 476 HD2 -0.16 0.12 -0.16 -0.04 7.28 7.05 1i5hW11 PHE 476 HE2 -0.02 -0.01 -0.23 -0.04 7.38 7.08 1i5hW11 PHE 476 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.10 1i5hW11 PHE 477 H 0.54 0.43 0.33 -0.55 8.34 9.09 1i5hW11 PHE 477 HA 0.17 0.26 1.04 -0.75 4.62 5.33 1i5hW11 PHE 477 HB2 0.13 0.12 0.19 -0.04 3.15 3.55 1i5hW11 PHE 477 HB3 0.02 -0.08 0.10 -0.04 3.06 3.07 1i5hW11 PHE 477 HD2 -0.04 0.07 0.04 -0.04 7.28 7.31 1i5hW11 PHE 477 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1i5hW11 PHE 477 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1i5hW11 ILE 478 H 0.69 0.30 0.33 -0.55 8.25 9.02 1i5hW11 ILE 478 HA 0.23 0.19 0.89 -0.75 4.18 4.74 1i5hW11 ILE 478 HB 0.44 -0.00 -0.20 -0.04 1.89 2.08 1i5hW11 ILE 478 HG12 -0.04 0.18 -0.26 -0.04 1.49 1.33 1i5hW11 ILE 478 HG13 0.06 -0.08 -0.30 -0.04 1.21 0.84 1i5hW11 ILE 478 HG23 0.15 0.07 -0.03 -0.04 0.93 1.08 1i5hW11 ILE 478 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.74 1i5hW11 ASN 479 H -0.68 0.56 0.27 -0.55 8.53 8.13 1i5hW11 ASN 479 HA -1.12 0.35 1.10 -0.75 4.76 4.34 1i5hW11 ASN 479 HB2 -1.11 0.06 0.22 -0.04 2.88 2.01 1i5hW11 ASN 479 HB3 -2.75 0.02 0.10 -0.04 2.79 0.12 1i5hW11 ASN 479 HD21 -0.26 0.09 -0.00 -0.04 7.03 6.82 1i5hW11 ASN 479 HD22 -0.17 0.02 -0.10 -0.04 7.74 7.45 1i5hW11 HIS 480 H -0.24 0.75 0.32 -0.55 8.41 8.69 1i5hW11 HIS 480 HA -0.15 0.16 0.82 -0.75 4.63 4.70 1i5hW11 HIS 480 HB2 -0.11 -0.02 0.04 -0.04 3.26 3.14 1i5hW11 HIS 480 HB3 -0.08 0.03 0.01 -0.04 3.20 3.12 1i5hW11 HIS 480 HD2 -0.12 -0.01 -0.64 -0.04 6.97 6.15 1i5hW11 HIS 480 HE1 -0.02 -0.00 -0.07 -0.04 7.75 7.61 1i5hW11 ASN 481 H -0.17 0.13 0.14 -0.55 8.53 8.09 1i5hW11 ASN 481 HA -0.04 0.09 0.40 -0.75 4.76 4.46 1i5hW11 ASN 481 HB2 -0.09 -0.04 0.05 -0.04 2.88 2.77 1i5hW11 ASN 481 HB3 -0.03 0.05 0.06 -0.04 2.79 2.83 1i5hW11 ASN 481 HD21 0.00 0.13 0.07 -0.04 7.03 7.19 1i5hW11 ASN 481 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 1i5hW11 ILE 482 H -0.13 0.00 -0.30 -0.55 8.25 7.27 1i5hW11 ILE 482 HA -0.06 0.25 0.73 -0.75 4.18 4.35 1i5hW11 ILE 482 HB -0.05 0.04 0.12 -0.04 1.89 1.96 1i5hW11 ILE 482 HG12 -0.07 -0.10 -0.13 -0.04 1.49 1.15 1i5hW11 ILE 482 HG13 -0.09 0.01 -0.24 -0.04 1.21 0.85 1i5hW11 ILE 482 HG23 -0.03 0.04 -0.08 -0.04 0.93 0.82 1i5hW11 ILE 482 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1i5hW11 LYS 483 H -0.14 0.06 -0.47 -0.55 8.42 7.32 1i5hW11 LYS 483 HA -0.17 0.23 0.41 -0.75 4.32 4.04 1i5hW11 LYS 483 HB2 -0.09 0.10 0.00 -0.04 1.87 1.84 1i5hW11 LYS 483 HB3 -0.11 -0.04 0.06 -0.04 1.79 1.66 1i5hW11 LYS 483 HG2 -0.12 -0.03 -0.05 -0.04 1.46 1.23 1i5hW11 LYS 483 HG3 -0.20 0.03 0.02 -0.04 1.46 1.28 1i5hW11 LYS 483 HD2 -0.10 0.18 -0.27 -0.04 1.69 1.46 1i5hW11 LYS 483 HD3 -0.08 0.01 -0.53 -0.04 1.68 1.04 1i5hW11 LYS 483 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.87 1i5hW11 LYS 483 HE3 -0.07 -0.04 -0.06 -0.04 2.99 2.78 1i5hW11 LYS 484 H -0.19 0.27 0.06 -0.55 8.42 8.01 1i5hW11 LYS 484 HA -0.06 0.12 0.74 -0.75 4.32 4.35 1i5hW11 LYS 484 HB2 -0.10 -0.10 -0.28 -0.04 1.87 1.34 1i5hW11 LYS 484 HB3 -0.04 -0.01 -0.07 -0.04 1.79 1.63 1i5hW11 LYS 484 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 1i5hW11 LYS 484 HG3 -0.05 0.26 0.11 -0.04 1.46 1.75 1i5hW11 LYS 484 HD2 -0.03 0.08 -0.07 -0.04 1.69 1.63 1i5hW11 LYS 484 HD3 -0.02 -0.08 -0.08 -0.04 1.68 1.46 1i5hW11 LYS 484 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1i5hW11 LYS 484 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1i5hW11 THR 485 H -0.05 0.15 0.17 -0.55 8.28 8.00 1i5hW11 THR 485 HA 0.16 0.21 1.05 -0.75 4.39 5.06 1i5hW11 THR 485 HB 0.06 -0.01 0.05 -0.04 4.32 4.37 1i5hW11 THR 485 HG23 -0.21 -0.01 0.04 -0.04 1.22 1.01 1i5hW11 GLN 486 H 0.24 0.77 0.39 -0.55 8.47 9.32 1i5hW11 GLN 486 HA 0.01 0.04 0.65 -0.75 4.36 4.30 1i5hW11 GLN 486 HB2 0.15 -0.12 0.03 -0.04 2.15 2.17 1i5hW11 GLN 486 HB3 0.15 0.12 -0.09 -0.04 2.02 2.16 1i5hW11 GLN 486 HG2 0.54 0.02 -0.22 -0.04 2.40 2.70 1i5hW11 GLN 486 HG3 0.39 0.06 0.06 -0.04 2.39 2.85 1i5hW11 GLN 486 HE21 -0.01 0.61 -0.17 -0.04 6.97 7.36 1i5hW11 GLN 486 HE22 -0.11 -0.12 -0.36 -0.04 7.69 7.05 1i5hW11 TRP 487 H 0.19 0.13 0.18 -0.55 7.97 7.92 1i5hW11 TRP 487 HA 0.16 0.07 0.56 -0.75 4.62 4.66 1i5hW11 TRP 487 HB2 0.01 -0.03 0.17 -0.04 3.23 3.34 1i5hW11 TRP 487 HB3 0.03 0.03 -0.01 -0.04 3.23 3.24 1i5hW11 TRP 487 HD1 -0.06 0.01 0.04 -0.04 7.22 7.17 1i5hW11 TRP 487 HE1 -0.19 0.01 0.00 -0.04 10.20 9.98 1i5hW11 TRP 487 HE3 0.09 0.05 0.05 -0.04 7.59 7.74 1i5hW11 TRP 487 HZ2 -1.30 -0.04 0.02 -0.04 7.44 6.08 1i5hW11 TRP 487 HZ3 0.06 0.00 -0.21 -0.04 7.13 6.94 1i5hW11 TRP 487 HH2 -0.16 -0.08 0.03 -0.04 7.19 6.94 1i5hW11 GLU 488 H 0.23 -0.04 -0.03 -0.55 8.60 8.21 1i5hW11 GLU 488 HA 0.10 0.06 0.37 -0.75 4.29 4.07 1i5hW11 GLU 488 HB2 0.08 -0.05 0.07 -0.04 2.09 2.15 1i5hW11 GLU 488 HB3 -0.02 0.05 -0.19 -0.04 1.99 1.79 1i5hW11 GLU 488 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 1i5hW11 GLU 488 HG3 0.04 0.01 0.05 -0.04 2.34 2.39 1i5hW11 ASP 489 H -0.10 0.12 0.11 -0.55 8.40 7.98 1i5hW11 ASP 489 HA -1.17 0.25 0.73 -0.75 4.63 3.69 1i5hW11 ASP 489 HB2 -0.20 -0.03 0.19 -0.04 2.71 2.63 1i5hW11 ASP 489 HB3 -0.40 -0.03 0.07 -0.04 2.70 2.30 1i5hW11 PRO 490 HA -0.30 0.12 0.38 -0.51 4.44 4.13 1i5hW11 PRO 490 HB2 -0.81 0.07 -0.07 -0.04 2.28 1.43 1i5hW11 PRO 490 HB3 -0.50 0.05 0.02 -0.04 2.02 1.55 1i5hW11 PRO 490 HG2 -1.35 -0.02 0.07 -0.04 2.03 0.69 1i5hW11 PRO 490 HG3 -2.07 0.07 0.01 -0.04 2.03 0.00 1i5hW11 PRO 490 HD2 -2.02 0.06 0.28 -0.04 3.68 1.96 1i5hW11 PRO 490 HD3 -0.71 0.48 0.18 -0.04 3.65 3.56 1i5hW11 ARG 491 H -0.65 0.14 -0.12 -0.55 8.46 7.27 1i5hW11 ARG 491 HA -0.23 0.17 0.41 -0.75 4.34 3.93 1i5hW11 ARG 491 HB2 -0.12 -0.01 -0.04 -0.04 1.90 1.69 1i5hW11 ARG 491 HB3 -0.23 0.02 0.02 -0.04 1.80 1.57 1i5hW11 ARG 491 HG2 -0.35 0.00 0.04 -0.04 1.67 1.32 1i5hW11 ARG 491 HG3 -0.25 -0.03 -0.09 -0.04 1.67 1.26 1i5hW11 ARG 491 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 1i5hW11 ARG 491 HD3 0.15 0.05 -0.02 -0.04 3.22 3.36 1i5hW11 MET 492 H -0.29 0.02 -0.54 -0.55 8.47 7.11 1i5hW11 MET 492 HA -0.09 0.16 0.56 -0.75 4.52 4.40 1i5hW11 MET 492 HB2 -0.15 -0.10 0.04 -0.04 2.15 1.91 1i5hW11 MET 492 HB3 -0.10 0.05 -0.04 -0.04 2.03 1.89 1i5hW11 MET 492 HG2 -0.04 0.01 0.02 -0.04 2.63 2.57 1i5hW11 MET 492 HG3 -0.04 -0.01 0.02 -0.04 2.56 2.49 1i5hW11 MET 492 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1i5hW11 GLN 493 H -0.17 0.18 -0.41 -0.55 8.47 7.53 1i5hW11 GLN 493 HA -0.06 0.03 0.42 -0.75 4.36 3.99 1i5hW11 GLN 493 HB2 -0.12 0.12 0.19 -0.04 2.15 2.30 1i5hW11 GLN 493 HB3 -0.06 -0.03 0.19 -0.04 2.02 2.08 1i5hW11 GLN 493 HG2 -0.08 -0.02 -0.02 -0.04 2.40 2.24 1i5hW11 GLN 493 HG3 -0.09 -0.04 -0.04 -0.04 2.39 2.19 1i5hW11 GLN 493 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.82 1i5hW11 GLN 493 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1i5hW11 ASN 494 H -0.05 0.73 -0.19 -0.55 8.53 8.46 1i5hW11 ASN 494 HA -0.03 0.01 0.45 -0.75 4.76 4.43 1i5hW11 ASN 494 HB2 -0.03 -0.06 0.03 -0.04 2.88 2.78 1i5hW11 ASN 494 HB3 -0.04 0.11 -0.01 -0.04 2.79 2.81 1i5hW11 ASN 494 HD21 -0.11 0.61 -0.49 -0.04 7.03 7.00 1i5hW11 ASN 494 HD22 -0.09 0.10 -0.88 -0.04 7.74 6.83 1i5hW11 VAL 495 H -0.02 0.16 -0.06 -0.55 8.24 7.77 1i5hW11 VAL 495 HA -0.02 0.09 0.61 -0.75 4.13 4.06 1i5hW11 VAL 495 HB -0.02 -0.02 0.18 -0.04 2.12 2.22 1i5hW11 VAL 495 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 1i5hW11 VAL 495 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 1i5hW11 ALA 496 H -0.01 0.28 0.04 -0.55 8.40 8.16 1i5hW11 ALA 496 HA -0.01 0.05 0.49 -0.75 4.34 4.12 1i5hW11 ALA 496 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21 1i5hW11 ILE 497 H -0.01 0.08 0.09 -0.55 8.25 7.87 1i5hW11 ILE 497 HA -0.00 0.15 0.59 -0.75 4.18 4.15 1i5hW11 ILE 497 HB -0.00 0.02 -0.04 -0.04 1.89 1.82 1i5hW11 ILE 497 HG12 -0.01 0.03 -0.22 -0.04 1.49 1.25 1i5hW11 ILE 497 HG13 -0.01 -0.17 0.05 -0.04 1.21 1.04 1i5hW11 ILE 497 HG23 -0.01 0.05 0.05 -0.04 0.93 0.98 1i5hW11 ILE 497 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1i5hW11 THR 498 H -0.00 0.10 0.17 -0.55 8.28 8.00 1i5hW11 THR 498 HA -0.00 0.18 0.94 -0.75 4.39 4.75 1i5hW11 THR 498 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 1i5hW11 THR 498 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1i5hW11 GLY 499 H -0.00 0.17 0.04 -0.55 8.43 8.09 1i5hW11 GLY 499 HA2 -0.00 0.24 0.65 -0.51 4.01 4.38 1i5hW11 GLY 499 HA3 -0.00 0.07 0.13 -0.51 4.01 3.70