============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 0.670 31.512 4.166 -99.200 -91.000 TRP 24 1.040 5.716 39.879 -2.028 -99.200 -91.000 TRP6 24 1.020 4.784 39.198 -4.058 -99.200 -91.000 TRP 34 1.040 -7.308 37.880 5.479 -99.200 -91.000 TRP6 34 1.020 -5.195 38.181 6.485 -99.200 -91.000 TYR 36 0.840 -1.733 29.172 8.174 -99.200 -91.000 PHE 43 1.000 4.642 29.343 -0.177 -99.200 -91.000 HIS 45 0.900 -1.102 25.169 -8.348 -99.200 -91.000 PHE 57 1.000 9.752 32.688 -1.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oaiA1 PRO 561 HA 0.00 -0.04 0.20 -0.51 4.44 4.09 1oaiA1 PRO 561 HB2 -0.01 -0.02 -0.10 -0.04 2.28 2.11 1oaiA1 PRO 561 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1oaiA1 PRO 561 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.99 1oaiA1 PRO 561 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 1oaiA1 PRO 561 HD2 -0.01 -0.03 0.07 -0.04 3.68 3.67 1oaiA1 PRO 561 HD3 -0.00 0.01 0.04 -0.04 3.65 3.65 1oaiA1 THR 562 H -0.02 0.24 0.13 -0.55 8.28 8.09 1oaiA1 THR 562 HA -0.01 0.19 0.86 -0.75 4.39 4.68 1oaiA1 THR 562 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 1oaiA1 THR 562 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 1oaiA1 LEU 563 H -0.05 0.22 0.15 -0.55 8.37 8.14 1oaiA1 LEU 563 HA -0.21 0.17 0.82 -0.75 4.35 4.37 1oaiA1 LEU 563 HB2 -0.07 0.01 0.01 -0.04 1.64 1.55 1oaiA1 LEU 563 HB3 -0.23 -0.07 -0.10 -0.04 1.64 1.21 1oaiA1 LEU 563 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 1oaiA1 LEU 563 HD13 0.14 0.01 -0.16 -0.04 0.93 0.88 1oaiA1 LEU 563 HD23 -0.10 0.05 -0.20 -0.04 0.89 0.60 1oaiA1 SER 564 H -0.28 0.12 0.16 -0.55 8.46 7.91 1oaiA1 SER 564 HA -0.10 0.22 0.55 -0.75 4.49 4.40 1oaiA1 SER 564 HB2 -0.11 0.07 0.16 -0.04 3.95 4.04 1oaiA1 SER 564 HB3 -0.17 0.12 0.15 -0.04 3.93 3.99 1oaiA1 PRO 565 HA -0.04 0.12 0.44 -0.51 4.44 4.45 1oaiA1 PRO 565 HB2 -0.03 0.01 0.11 -0.04 2.28 2.33 1oaiA1 PRO 565 HB3 -0.02 0.08 0.11 -0.04 2.02 2.14 1oaiA1 PRO 565 HG2 -0.03 0.08 0.11 -0.04 2.03 2.15 1oaiA1 PRO 565 HG3 -0.03 0.10 0.11 -0.04 2.03 2.16 1oaiA1 PRO 565 HD2 -0.06 0.10 0.24 -0.04 3.68 3.92 1oaiA1 PRO 565 HD3 -0.06 0.20 0.24 -0.04 3.65 3.99 1oaiA1 GLU 566 H -0.07 0.14 -0.13 -0.55 8.60 7.99 1oaiA1 GLU 566 HA -0.02 0.12 0.43 -0.75 4.29 4.06 1oaiA1 GLU 566 HB2 -0.03 0.05 0.09 -0.04 2.09 2.15 1oaiA1 GLU 566 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.91 1oaiA1 GLU 566 HG2 0.01 0.01 -0.23 -0.04 2.34 2.08 1oaiA1 GLU 566 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1oaiA1 GLN 567 H -0.20 0.04 -0.22 -0.55 8.47 7.55 1oaiA1 GLN 567 HA -0.11 0.08 0.53 -0.75 4.36 4.11 1oaiA1 GLN 567 HB2 -0.49 -0.03 0.11 -0.04 2.15 1.70 1oaiA1 GLN 567 HB3 -1.19 0.04 -0.02 -0.04 2.02 0.82 1oaiA1 GLN 567 HG2 -1.34 0.08 0.03 -0.04 2.40 1.12 1oaiA1 GLN 567 HG3 -0.52 -0.06 0.05 -0.04 2.39 1.82 1oaiA1 GLN 567 HE21 -0.83 0.06 0.01 -0.04 6.97 6.17 1oaiA1 GLN 567 HE22 -1.74 0.04 -0.01 -0.04 7.69 5.94 1oaiA1 GLN 568 H -0.08 0.64 -0.24 -0.55 8.47 8.24 1oaiA1 GLN 568 HA 0.05 0.01 0.43 -0.75 4.36 4.09 1oaiA1 GLN 568 HB2 -0.02 0.05 -0.00 -0.04 2.15 2.14 1oaiA1 GLN 568 HB3 -0.01 0.12 0.10 -0.04 2.02 2.19 1oaiA1 GLN 568 HG2 0.01 0.02 -0.03 -0.04 2.40 2.35 1oaiA1 GLN 568 HG3 0.03 -0.02 -0.17 -0.04 2.39 2.20 1oaiA1 GLN 568 HE21 0.05 0.01 -0.00 -0.04 6.97 6.98 1oaiA1 GLN 568 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 1oaiA1 GLU 569 H 0.02 0.47 -0.15 -0.55 8.60 8.40 1oaiA1 GLU 569 HA 0.06 0.04 0.50 -0.75 4.29 4.14 1oaiA1 GLU 569 HB2 0.04 0.10 0.17 -0.04 2.09 2.35 1oaiA1 GLU 569 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 1oaiA1 GLU 569 HG2 0.01 0.16 0.10 -0.04 2.34 2.57 1oaiA1 GLU 569 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1oaiA1 MET 570 H 0.13 0.50 -0.14 -0.55 8.47 8.42 1oaiA1 MET 570 HA 0.25 0.02 0.44 -0.75 4.52 4.48 1oaiA1 MET 570 HB2 0.37 0.11 0.19 -0.04 2.15 2.78 1oaiA1 MET 570 HB3 0.41 -0.05 -0.04 -0.04 2.03 2.31 1oaiA1 MET 570 HG2 0.23 -0.06 0.04 -0.04 2.63 2.80 1oaiA1 MET 570 HG3 0.15 0.14 0.08 -0.04 2.56 2.88 1oaiA1 MET 570 HE3 0.44 0.01 -0.13 -0.04 2.10 2.38 1oaiA1 LEU 571 H 0.28 0.63 -0.17 -0.55 8.37 8.56 1oaiA1 LEU 571 HA 0.21 0.00 0.35 -0.75 4.35 4.15 1oaiA1 LEU 571 HB2 0.36 0.01 0.06 -0.04 1.64 2.02 1oaiA1 LEU 571 HB3 0.18 0.14 0.17 -0.04 1.64 2.09 1oaiA1 LEU 571 HG 0.12 -0.00 -0.32 -0.04 1.64 1.41 1oaiA1 LEU 571 HD13 0.11 0.02 -0.04 -0.04 0.93 0.98 1oaiA1 LEU 571 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.92 1oaiA1 GLN 572 H 0.13 0.56 -0.11 -0.55 8.47 8.50 1oaiA1 GLN 572 HA 0.09 0.01 0.43 -0.75 4.36 4.13 1oaiA1 GLN 572 HB2 0.08 0.08 0.14 -0.04 2.15 2.41 1oaiA1 GLN 572 HB3 0.06 -0.02 0.02 -0.04 2.02 2.04 1oaiA1 GLN 572 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 1oaiA1 GLN 572 HG3 0.07 0.19 0.11 -0.04 2.39 2.73 1oaiA1 GLN 572 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1oaiA1 GLN 572 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1oaiA1 ALA 573 H 0.16 0.51 -0.20 -0.55 8.40 8.32 1oaiA1 ALA 573 HA 0.10 0.02 0.47 -0.75 4.34 4.18 1oaiA1 ALA 573 HB3 0.17 0.02 0.10 -0.04 1.41 1.66 1oaiA1 PHE 574 H 0.36 0.59 -0.15 -0.55 8.34 8.59 1oaiA1 PHE 574 HA 0.01 0.01 0.40 -0.75 4.62 4.28 1oaiA1 PHE 574 HB2 -0.14 0.05 0.07 -0.04 3.15 3.09 1oaiA1 PHE 574 HB3 -0.09 0.04 0.03 -0.04 3.06 3.00 1oaiA1 PHE 574 HD2 -0.85 -0.02 -0.11 -0.04 7.28 6.27 1oaiA1 PHE 574 HE2 -0.35 -0.01 -0.13 -0.04 7.38 6.85 1oaiA1 PHE 574 HZ -0.16 0.11 -0.22 -0.04 7.32 7.01 1oaiA1 SER 575 H 0.14 0.64 -0.10 -0.55 8.46 8.59 1oaiA1 SER 575 HA -0.01 0.04 0.49 -0.75 4.49 4.25 1oaiA1 SER 575 HB2 0.08 -0.09 0.01 -0.04 3.95 3.91 1oaiA1 SER 575 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 1oaiA1 THR 576 H 0.03 0.48 -0.18 -0.55 8.28 8.07 1oaiA1 THR 576 HA -0.01 0.03 0.42 -0.75 4.39 4.08 1oaiA1 THR 576 HB 0.02 0.10 0.17 -0.04 4.32 4.58 1oaiA1 THR 576 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 1oaiA1 GLN 577 H -0.07 0.50 -0.10 -0.55 8.47 8.25 1oaiA1 GLN 577 HA -0.07 0.03 0.37 -0.75 4.36 3.94 1oaiA1 GLN 577 HB2 -0.16 0.03 0.15 -0.04 2.15 2.12 1oaiA1 GLN 577 HB3 -0.14 -0.05 -0.03 -0.04 2.02 1.77 1oaiA1 GLN 577 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 1oaiA1 GLN 577 HG3 0.07 0.12 0.06 -0.04 2.39 2.60 1oaiA1 GLN 577 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 1oaiA1 GLN 577 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 1oaiA1 SER 578 H -0.45 0.58 -0.14 -0.55 8.46 7.91 1oaiA1 SER 578 HA -0.55 0.07 0.60 -0.75 4.49 3.85 1oaiA1 SER 578 HB2 -1.63 -0.06 0.04 -0.04 3.95 2.26 1oaiA1 SER 578 HB3 -1.48 -0.04 0.08 -0.04 3.93 2.45 1oaiA1 GLY 579 H -0.11 0.44 -0.25 -0.55 8.43 7.97 1oaiA1 GLY 579 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 1oaiA1 GLY 579 HA3 0.14 0.06 0.62 -0.51 4.01 4.32 1oaiA1 MET 580 H -0.13 -0.01 -0.29 -0.55 8.47 7.49 1oaiA1 MET 580 HA -0.24 0.23 0.69 -0.75 4.52 4.45 1oaiA1 MET 580 HB2 -0.07 -0.09 -0.05 -0.04 2.15 1.90 1oaiA1 MET 580 HB3 -0.06 -0.07 0.02 -0.04 2.03 1.87 1oaiA1 MET 580 HG2 -1.00 0.05 -0.23 -0.04 2.63 1.41 1oaiA1 MET 580 HG3 -0.20 0.04 -0.18 -0.04 2.56 2.18 1oaiA1 MET 580 HE3 0.13 -0.02 -0.14 -0.04 2.10 2.03 1oaiA1 ASN 581 H -0.04 0.51 0.22 -0.55 8.53 8.67 1oaiA1 ASN 581 HA 0.05 0.14 0.49 -0.75 4.76 4.67 1oaiA1 ASN 581 HB2 0.08 -0.15 0.18 -0.04 2.88 2.96 1oaiA1 ASN 581 HB3 0.05 0.33 0.06 -0.04 2.79 3.19 1oaiA1 ASN 581 HD21 0.13 -0.05 0.09 -0.04 7.03 7.17 1oaiA1 ASN 581 HD22 0.03 0.46 0.08 -0.04 7.74 8.26 1oaiA1 LEU 582 H 0.07 0.21 0.15 -0.55 8.37 8.25 1oaiA1 LEU 582 HA 0.08 0.12 0.32 -0.75 4.35 4.11 1oaiA1 LEU 582 HB2 0.06 0.00 0.14 -0.04 1.64 1.79 1oaiA1 LEU 582 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.66 1oaiA1 LEU 582 HG 0.05 0.02 0.07 -0.04 1.64 1.75 1oaiA1 LEU 582 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1oaiA1 LEU 582 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1oaiA1 GLU 583 H 0.09 0.15 -0.11 -0.55 8.60 8.18 1oaiA1 GLU 583 HA -0.01 0.09 0.35 -0.75 4.29 3.97 1oaiA1 GLU 583 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 1oaiA1 GLU 583 HB3 -0.11 0.04 -0.02 -0.04 1.99 1.86 1oaiA1 GLU 583 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1oaiA1 GLU 583 HG3 0.00 0.01 -0.00 -0.04 2.34 2.32 1oaiA1 TRP 584 H 0.29 0.15 -0.25 -0.55 7.97 7.61 1oaiA1 TRP 584 HA -0.05 0.05 0.52 -0.75 4.62 4.39 1oaiA1 TRP 584 HB2 -0.10 0.12 0.12 -0.04 3.23 3.33 1oaiA1 TRP 584 HB3 -0.10 0.03 0.00 -0.04 3.23 3.12 1oaiA1 TRP 584 HD1 -0.04 -0.01 -0.04 -0.04 7.22 7.09 1oaiA1 TRP 584 HE1 -0.02 0.01 -0.13 -0.04 10.20 10.02 1oaiA1 TRP 584 HE3 -0.05 0.00 0.01 -0.04 7.59 7.52 1oaiA1 TRP 584 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 1oaiA1 TRP 584 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.11 1oaiA1 TRP 584 HH2 -0.01 0.03 0.01 -0.04 7.19 7.17 1oaiA1 SER 585 H 0.13 0.58 -0.26 -0.55 8.46 8.36 1oaiA1 SER 585 HA 0.14 0.04 0.47 -0.75 4.49 4.38 1oaiA1 SER 585 HB2 0.09 0.07 0.07 -0.04 3.95 4.14 1oaiA1 SER 585 HB3 0.20 -0.08 -0.10 -0.04 3.93 3.91 1oaiA1 GLN 586 H 0.00 0.63 -0.14 -0.55 8.47 8.42 1oaiA1 GLN 586 HA -0.17 -0.03 0.46 -0.75 4.36 3.87 1oaiA1 GLN 586 HB2 0.09 0.02 0.08 -0.04 2.15 2.30 1oaiA1 GLN 586 HB3 -0.02 0.15 0.14 -0.04 2.02 2.25 1oaiA1 GLN 586 HG2 0.06 0.01 -0.23 -0.04 2.40 2.19 1oaiA1 GLN 586 HG3 0.34 -0.08 -0.01 -0.04 2.39 2.60 1oaiA1 GLN 586 HE21 0.07 0.04 -0.14 -0.04 6.97 6.89 1oaiA1 GLN 586 HE22 0.10 -0.01 -0.11 -0.04 7.69 7.63 1oaiA1 LYS 587 H -0.15 0.49 -0.21 -0.55 8.42 7.99 1oaiA1 LYS 587 HA -0.19 0.00 0.40 -0.75 4.32 3.77 1oaiA1 LYS 587 HB2 -0.38 0.02 0.11 -0.04 1.87 1.58 1oaiA1 LYS 587 HB3 -0.25 0.14 0.17 -0.04 1.79 1.80 1oaiA1 LYS 587 HG2 -0.17 0.02 -0.26 -0.04 1.46 1.01 1oaiA1 LYS 587 HG3 -0.23 -0.04 0.01 -0.04 1.46 1.15 1oaiA1 LYS 587 HD2 -0.60 -0.02 -0.02 -0.04 1.69 1.02 1oaiA1 LYS 587 HD3 -0.95 -0.00 -0.01 -0.04 1.68 0.68 1oaiA1 LYS 587 HE2 -0.31 -0.01 -0.02 -0.04 2.99 2.61 1oaiA1 LYS 587 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.83 1oaiA1 CYS 588 H -0.12 0.57 -0.19 -0.55 8.50 8.21 1oaiA1 CYS 588 HA -0.12 0.03 0.40 -0.75 4.58 4.14 1oaiA1 CYS 588 HB2 0.09 0.05 0.09 -0.04 2.97 3.17 1oaiA1 CYS 588 HB3 -0.19 0.07 0.12 -0.04 2.97 2.92 1oaiA1 LEU 589 H -0.60 0.61 -0.17 -0.55 8.37 7.67 1oaiA1 LEU 589 HA -0.75 -0.01 0.37 -0.75 4.35 3.21 1oaiA1 LEU 589 HB2 -1.32 0.12 0.11 -0.04 1.64 0.51 1oaiA1 LEU 589 HB3 -1.78 -0.12 -0.08 -0.04 1.64 -0.38 1oaiA1 LEU 589 HG -1.11 0.08 -0.03 -0.04 1.64 0.53 1oaiA1 LEU 589 HD13 -0.21 0.01 -0.20 -0.04 0.93 0.49 1oaiA1 LEU 589 HD23 -0.59 -0.02 -0.17 -0.04 0.89 0.08 1oaiA1 GLN 590 H -0.67 0.75 -0.10 -0.55 8.47 7.91 1oaiA1 GLN 590 HA -0.55 -0.06 0.43 -0.75 4.36 3.43 1oaiA1 GLN 590 HB2 -0.18 0.12 0.15 -0.04 2.15 2.19 1oaiA1 GLN 590 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 1oaiA1 GLN 590 HG2 0.53 -0.08 0.01 -0.04 2.40 2.82 1oaiA1 GLN 590 HG3 -0.09 0.16 0.06 -0.04 2.39 2.48 1oaiA1 GLN 590 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 1oaiA1 GLN 590 HE22 -0.07 0.05 -0.04 -0.04 7.69 7.59 1oaiA1 ASP 591 H -0.26 0.65 -0.18 -0.55 8.40 8.06 1oaiA1 ASP 591 HA -0.10 0.01 0.39 -0.75 4.63 4.18 1oaiA1 ASP 591 HB2 -0.13 0.14 0.12 -0.04 2.71 2.79 1oaiA1 ASP 591 HB3 -0.07 -0.06 0.05 -0.04 2.70 2.57 1oaiA1 ASN 592 H -0.28 0.30 -0.67 -0.55 8.53 7.33 1oaiA1 ASN 592 HA -0.09 0.15 0.73 -0.75 4.76 4.80 1oaiA1 ASN 592 HB2 -0.25 0.10 0.10 -0.04 2.88 2.79 1oaiA1 ASN 592 HB3 -0.12 -0.14 0.11 -0.04 2.79 2.60 1oaiA1 ASN 592 HD21 -0.04 -0.05 -0.09 -0.04 7.03 6.81 1oaiA1 ASN 592 HD22 -0.16 0.38 0.01 -0.04 7.74 7.93 1oaiA1 ASN 593 H -0.12 0.45 -0.16 -0.55 8.53 8.15 1oaiA1 ASN 593 HA 0.07 0.06 0.33 -0.75 4.76 4.46 1oaiA1 ASN 593 HB2 0.02 0.09 -0.07 -0.04 2.88 2.87 1oaiA1 ASN 593 HB3 0.06 -0.04 0.15 -0.04 2.79 2.92 1oaiA1 ASN 593 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 1oaiA1 ASN 593 HD22 0.00 -0.01 -0.15 -0.04 7.74 7.54 1oaiA1 TRP 594 H -0.45 0.66 -0.20 -0.55 7.97 7.43 1oaiA1 TRP 594 HA -0.07 -0.04 0.12 -0.75 4.62 3.88 1oaiA1 TRP 594 HB2 -0.02 0.13 -0.13 -0.04 3.23 3.17 1oaiA1 TRP 594 HB3 -0.01 -0.09 0.15 -0.04 3.23 3.24 1oaiA1 TRP 594 HD1 -0.03 0.03 -0.17 -0.04 7.22 7.00 1oaiA1 TRP 594 HE1 -0.04 0.03 -0.04 -0.04 10.20 10.11 1oaiA1 TRP 594 HE3 -0.02 -0.02 -0.03 -0.04 7.59 7.49 1oaiA1 TRP 594 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.34 1oaiA1 TRP 594 HZ3 -0.01 0.07 -0.01 -0.04 7.13 7.14 1oaiA1 TRP 594 HH2 -0.03 -0.00 -0.05 -0.04 7.19 7.06 1oaiA1 ASP 595 H -0.07 0.39 -0.36 -0.55 8.40 7.81 1oaiA1 ASP 595 HA 0.10 0.07 0.68 -0.75 4.63 4.72 1oaiA1 ASP 595 HB2 0.04 0.12 -0.02 -0.04 2.71 2.81 1oaiA1 ASP 595 HB3 -0.01 0.38 0.22 -0.04 2.70 3.24 1oaiA1 TYR 596 H 0.21 0.24 0.14 -0.55 8.29 8.33 1oaiA1 TYR 596 HA -0.02 0.10 0.28 -0.75 4.56 4.16 1oaiA1 TYR 596 HB2 0.08 0.06 0.10 -0.04 3.06 3.26 1oaiA1 TYR 596 HB3 0.07 -0.01 0.09 -0.04 2.98 3.09 1oaiA1 TYR 596 HD2 0.13 -0.02 -0.14 -0.04 7.15 7.08 1oaiA1 TYR 596 HE2 0.15 0.07 -0.03 -0.04 6.85 6.99 1oaiA1 THR 597 H 0.19 0.11 -0.04 -0.55 8.28 7.99 1oaiA1 THR 597 HA 0.19 0.10 0.42 -0.75 4.39 4.34 1oaiA1 THR 597 HB 0.08 -0.04 0.05 -0.04 4.32 4.37 1oaiA1 THR 597 HG23 0.06 0.03 -0.14 -0.04 1.22 1.13 1oaiA1 ARG 598 H 0.05 0.08 -0.26 -0.55 8.46 7.78 1oaiA1 ARG 598 HA 0.03 0.06 0.52 -0.75 4.34 4.19 1oaiA1 ARG 598 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 1oaiA1 ARG 598 HB3 -0.01 0.16 0.14 -0.04 1.80 2.04 1oaiA1 ARG 598 HG2 -0.03 0.02 -0.19 -0.04 1.67 1.43 1oaiA1 ARG 598 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.63 1oaiA1 ARG 598 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1oaiA1 ARG 598 HD3 -0.02 0.14 0.03 -0.04 3.22 3.33 1oaiA1 SER 599 H -0.06 0.55 -0.12 -0.55 8.46 8.28 1oaiA1 SER 599 HA -0.09 0.05 0.39 -0.75 4.49 4.08 1oaiA1 SER 599 HB2 -0.44 0.06 0.09 -0.04 3.95 3.62 1oaiA1 SER 599 HB3 -0.78 -0.05 -0.14 -0.04 3.93 2.91 1oaiA1 ALA 600 H 0.11 0.62 -0.10 -0.55 8.40 8.48 1oaiA1 ALA 600 HA 0.29 0.04 0.49 -0.75 4.34 4.40 1oaiA1 ALA 600 HB3 0.17 0.02 0.09 -0.04 1.41 1.64 1oaiA1 GLN 601 H 0.10 0.51 -0.14 -0.55 8.47 8.40 1oaiA1 GLN 601 HA 0.10 0.02 0.50 -0.75 4.36 4.22 1oaiA1 GLN 601 HB2 0.06 0.03 0.14 -0.04 2.15 2.34 1oaiA1 GLN 601 HB3 0.04 0.09 0.15 -0.04 2.02 2.26 1oaiA1 GLN 601 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 1oaiA1 GLN 601 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1oaiA1 GLN 601 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 1oaiA1 GLN 601 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1oaiA1 ALA 602 H 0.08 0.62 -0.10 -0.55 8.40 8.45 1oaiA1 ALA 602 HA 0.08 0.00 0.42 -0.75 4.34 4.09 1oaiA1 ALA 602 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1oaiA1 PHE 603 H 0.30 0.64 -0.13 -0.55 8.34 8.59 1oaiA1 PHE 603 HA 0.11 -0.01 0.47 -0.75 4.62 4.43 1oaiA1 PHE 603 HB2 0.26 -0.02 0.09 -0.04 3.15 3.45 1oaiA1 PHE 603 HB3 0.16 0.11 0.19 -0.04 3.06 3.48 1oaiA1 PHE 603 HD2 0.06 -0.00 -0.05 -0.04 7.28 7.25 1oaiA1 PHE 603 HE2 0.07 0.01 -0.04 -0.04 7.38 7.37 1oaiA1 PHE 603 HZ 0.26 0.15 0.02 -0.04 7.32 7.71 1oaiA1 THR 604 H 0.21 0.62 -0.11 -0.55 8.28 8.45 1oaiA1 THR 604 HA -0.15 0.01 0.40 -0.75 4.39 3.89 1oaiA1 THR 604 HB 0.10 0.09 0.18 -0.04 4.32 4.65 1oaiA1 THR 604 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 1oaiA1 HIS 605 H 0.13 0.55 -0.22 -0.55 8.41 8.33 1oaiA1 HIS 605 HA -0.03 -0.00 0.43 -0.75 4.63 4.28 1oaiA1 HIS 605 HB2 0.00 0.06 0.13 -0.04 3.26 3.41 1oaiA1 HIS 605 HB3 -0.01 0.16 0.18 -0.04 3.20 3.49 1oaiA1 HIS 605 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 1oaiA1 HIS 605 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 1oaiA1 LEU 606 H -0.01 0.52 -0.08 -0.55 8.37 8.26 1oaiA1 LEU 606 HA -0.18 0.03 0.46 -0.75 4.35 3.90 1oaiA1 LEU 606 HB2 -0.05 0.13 0.14 -0.04 1.64 1.82 1oaiA1 LEU 606 HB3 -0.04 -0.10 -0.05 -0.04 1.64 1.40 1oaiA1 LEU 606 HG 0.07 0.01 0.03 -0.04 1.64 1.71 1oaiA1 LEU 606 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 1oaiA1 LEU 606 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1oaiA1 LYS 607 H -0.32 0.69 -0.10 -0.55 8.42 8.14 1oaiA1 LYS 607 HA -0.18 -0.06 0.43 -0.75 4.32 3.76 1oaiA1 LYS 607 HB2 -0.86 0.03 0.09 -0.04 1.87 1.09 1oaiA1 LYS 607 HB3 -0.38 0.08 0.15 -0.04 1.79 1.59 1oaiA1 LYS 607 HG2 -0.17 0.01 -0.03 -0.04 1.46 1.24 1oaiA1 LYS 607 HG3 -0.17 -0.02 -0.16 -0.04 1.46 1.08 1oaiA1 LYS 607 HD2 -0.15 -0.06 0.04 -0.04 1.69 1.47 1oaiA1 LYS 607 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 1oaiA1 LYS 607 HE2 -0.32 -0.04 -0.01 -0.04 2.99 2.58 1oaiA1 LYS 607 HE3 -0.42 0.05 -0.02 -0.04 2.99 2.56 1oaiA1 ALA 608 H -0.14 0.55 -0.15 -0.55 8.40 8.11 1oaiA1 ALA 608 HA -0.09 0.01 0.37 -0.75 4.34 3.88 1oaiA1 ALA 608 HB3 -0.07 0.02 0.11 -0.04 1.41 1.44 1oaiA1 LYS 609 H -0.15 0.30 -0.34 -0.55 8.42 7.67 1oaiA1 LYS 609 HA -0.09 0.06 0.58 -0.75 4.32 4.11 1oaiA1 LYS 609 HB2 -0.15 0.05 0.11 -0.04 1.87 1.83 1oaiA1 LYS 609 HB3 -0.10 -0.06 0.11 -0.04 1.79 1.70 1oaiA1 LYS 609 HG2 -0.15 -0.04 0.03 -0.04 1.46 1.26 1oaiA1 LYS 609 HG3 -0.28 0.26 0.10 -0.04 1.46 1.49 1oaiA1 LYS 609 HD2 -0.15 -0.03 0.01 -0.04 1.69 1.48 1oaiA1 LYS 609 HD3 -0.17 -0.05 0.00 -0.04 1.68 1.43 1oaiA1 LYS 609 HE2 -1.04 0.04 -0.10 -0.04 2.99 1.84 1oaiA1 LYS 609 HE3 -0.37 -0.03 -0.08 -0.04 2.99 2.47 1oaiA1 GLY 610 H -0.10 0.50 -0.45 -0.55 8.43 7.84 1oaiA1 GLY 610 HA2 -0.08 0.04 0.33 -0.51 4.01 3.79 1oaiA1 GLY 610 HA3 -0.06 0.04 0.45 -0.51 4.01 3.92 1oaiA1 GLU 611 H -0.07 0.38 -0.10 -0.55 8.60 8.26 1oaiA1 GLU 611 HA -0.03 0.15 0.54 -0.75 4.29 4.19 1oaiA1 GLU 611 HB2 -0.06 0.04 0.02 -0.04 2.09 2.05 1oaiA1 GLU 611 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 1oaiA1 GLU 611 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.18 1oaiA1 GLU 611 HG3 -0.06 0.15 -0.23 -0.04 2.34 2.16 1oaiA1 ILE 612 H -0.03 0.11 -0.16 -0.55 8.25 7.63 1oaiA1 ILE 612 HA -0.01 0.08 0.47 -0.75 4.18 3.96 1oaiA1 ILE 612 HB 0.17 0.01 -0.03 -0.04 1.89 2.00 1oaiA1 ILE 612 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 1oaiA1 ILE 612 HG13 -0.06 -0.04 -0.31 -0.04 1.21 0.77 1oaiA1 ILE 612 HG23 -0.15 0.03 -0.12 -0.04 0.93 0.65 1oaiA1 ILE 612 HD13 -0.09 0.02 -0.03 -0.04 0.88 0.74 1oaiA1 PRO 613 HA -0.08 0.08 0.36 -0.51 4.44 4.28 1oaiA1 PRO 613 HB2 -0.55 -0.11 0.07 -0.04 2.28 1.65 1oaiA1 PRO 613 HB3 -0.09 0.01 0.10 -0.04 2.02 2.00 1oaiA1 PRO 613 HG2 0.15 0.01 0.09 -0.04 2.03 2.24 1oaiA1 PRO 613 HG3 0.02 0.12 0.10 -0.04 2.03 2.23 1oaiA1 PRO 613 HD2 -0.32 0.02 0.19 -0.04 3.68 3.53 1oaiA1 PRO 613 HD3 0.00 0.29 0.31 -0.04 3.65 4.21 1oaiA1 GLU 614 H -0.06 0.17 0.18 -0.55 8.60 8.34 1oaiA1 GLU 614 HA 0.09 0.17 0.31 -0.75 4.29 4.11 1oaiA1 GLU 614 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.14 1oaiA1 GLU 614 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 1oaiA1 GLU 614 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1oaiA1 GLU 614 HG3 -0.02 0.08 0.06 -0.04 2.34 2.42 1oaiA1 VAL 615 H -0.15 0.07 -0.25 -0.55 8.24 7.36 1oaiA1 VAL 615 HA -0.08 0.06 0.42 -0.75 4.13 3.78 1oaiA1 VAL 615 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1oaiA1 VAL 615 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 1oaiA1 VAL 615 HG23 -0.13 0.00 -0.07 -0.04 0.95 0.71 1oaiA1 ALA 616 H -0.75 0.55 -0.43 -0.55 8.40 7.23 1oaiA1 ALA 616 HA -1.41 -0.05 0.38 -0.75 4.34 2.51 1oaiA1 ALA 616 HB3 -1.27 0.02 0.01 -0.04 1.41 0.13 1oaiA1 PHE 617 H -0.13 0.42 -0.34 -0.55 8.34 7.73 1oaiA1 PHE 617 HA -0.05 0.21 0.86 -0.75 4.62 4.89 1oaiA1 PHE 617 HB2 -0.08 0.03 0.06 -0.04 3.15 3.13 1oaiA1 PHE 617 HB3 -0.04 0.02 0.13 -0.04 3.06 3.13 1oaiA1 PHE 617 HD2 -0.06 0.11 -0.15 -0.04 7.28 7.13 1oaiA1 PHE 617 HE2 0.08 0.12 -0.14 -0.04 7.38 7.40 1oaiA1 PHE 617 HZ 0.12 -0.04 -0.08 -0.04 7.32 7.27 1oaiA1 MET 618 H -0.04 0.27 -0.16 -0.55 8.47 7.99 1oaiA1 MET 618 HA 0.04 0.10 0.69 -0.75 4.52 4.59 1oaiA1 MET 618 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 1oaiA1 MET 618 HB3 0.02 -0.08 -0.02 -0.04 2.03 1.91 1oaiA1 MET 618 HG2 0.02 0.01 -0.01 -0.04 2.63 2.61 1oaiA1 MET 618 HG3 -0.00 0.11 0.04 -0.04 2.56 2.67 1oaiA1 MET 618 HE3 -0.00 -0.01 -0.11 -0.04 2.10 1.94 1oaiA1 LYS 619 H 0.03 0.15 0.08 -0.55 8.42 8.13 1oaiA1 LYS 619 HA 0.04 0.10 0.27 -0.75 4.32 3.97 1oaiA1 LYS 619 HB2 0.03 -0.00 0.10 -0.04 1.87 1.95 1oaiA1 LYS 619 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 1oaiA1 LYS 619 HG2 0.03 0.02 0.00 -0.04 1.46 1.47 1oaiA1 LYS 619 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 1oaiA1 LYS 619 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 1oaiA1 LYS 619 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1oaiA1 LYS 619 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1oaiA1 LYS 619 HE3 0.02 0.05 0.01 -0.04 2.99 3.04