============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 23 1.000 -2.007 1.269 -10.570 -99.200 -91.000 HIS 30 0.900 0.677 12.697 -7.624 -99.200 -91.000 HIS 51 0.900 18.123 6.023 -11.973 -99.200 -91.000 HIS 73 0.900 -4.082 17.170 -22.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kusA1 LEU 545 HA 0.01 -0.13 0.22 -0.75 4.35 3.69 3kusA1 LEU 545 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 3kusA1 LEU 545 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 3kusA1 LEU 545 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 3kusA1 LEU 545 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3kusA1 LEU 545 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 3kusA1 THR 546 H 0.01 0.05 0.12 -0.55 8.28 7.91 3kusA1 THR 546 HA 0.01 0.32 0.88 -0.75 4.39 4.84 3kusA1 THR 546 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 3kusA1 THR 546 HG23 0.00 0.07 -0.05 -0.04 1.22 1.20 3kusA1 ALA 547 H 0.01 0.24 0.16 -0.55 8.40 8.27 3kusA1 ALA 547 HA 0.01 0.13 0.49 -0.75 4.34 4.21 3kusA1 ALA 547 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3kusA1 SER 548 H 0.01 0.08 -0.14 -0.55 8.46 7.86 3kusA1 SER 548 HA 0.00 0.00 0.41 -0.75 4.49 4.15 3kusA1 SER 548 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 3kusA1 SER 548 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 3kusA1 MET 549 H 0.01 0.04 -0.27 -0.55 8.47 7.71 3kusA1 MET 549 HA 0.00 0.11 0.44 -0.75 4.52 4.32 3kusA1 MET 549 HB2 0.01 0.08 0.15 -0.04 2.15 2.34 3kusA1 MET 549 HB3 0.00 0.08 -0.01 -0.04 2.03 2.07 3kusA1 MET 549 HG2 0.00 0.08 0.03 -0.04 2.63 2.70 3kusA1 MET 549 HG3 0.00 -0.11 0.04 -0.04 2.56 2.45 3kusA1 MET 549 HE3 0.00 0.04 0.01 -0.04 2.10 2.11 3kusA1 LEU 550 H 0.01 0.38 -0.16 -0.55 8.37 8.05 3kusA1 LEU 550 HA 0.01 0.06 0.42 -0.75 4.35 4.07 3kusA1 LEU 550 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 3kusA1 LEU 550 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 3kusA1 LEU 550 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 3kusA1 LEU 550 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3kusA1 LEU 550 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 3kusA1 ALA 551 H 0.01 0.56 -0.09 -0.55 8.40 8.34 3kusA1 ALA 551 HA 0.00 0.02 0.37 -0.75 4.34 3.98 3kusA1 ALA 551 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 3kusA1 SER 552 H 0.00 0.25 -0.73 -0.55 8.46 7.43 3kusA1 SER 552 HA 0.00 0.03 0.46 -0.75 4.49 4.23 3kusA1 SER 552 HB2 0.00 0.20 0.09 -0.04 3.95 4.20 3kusA1 SER 552 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 3kusA1 ALA 553 H 0.00 0.52 -0.27 -0.55 8.40 8.10 3kusA1 ALA 553 HA 0.00 0.16 0.86 -0.75 4.34 4.61 3kusA1 ALA 553 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 3kusA1 PRO 554 HA 0.00 0.18 0.58 -0.51 4.44 4.69 3kusA1 PRO 554 HB2 -0.00 -0.16 0.04 -0.04 2.28 2.13 3kusA1 PRO 554 HB3 -0.00 0.07 0.15 -0.04 2.02 2.20 3kusA1 PRO 554 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 3kusA1 PRO 554 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 3kusA1 PRO 554 HD2 -0.00 0.01 0.21 -0.04 3.68 3.85 3kusA1 PRO 554 HD3 -0.00 0.25 0.25 -0.04 3.65 4.11 3kusA1 PRO 555 HA 0.00 0.11 0.30 -0.51 4.44 4.34 3kusA1 PRO 555 HB2 0.00 0.00 0.11 -0.04 2.28 2.35 3kusA1 PRO 555 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 3kusA1 PRO 555 HG2 0.00 0.06 0.11 -0.04 2.03 2.17 3kusA1 PRO 555 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 3kusA1 PRO 555 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 3kusA1 PRO 555 HD3 0.00 0.18 0.28 -0.04 3.65 4.07 3kusA1 GLN 556 H -0.00 0.15 -0.05 -0.55 8.47 8.02 3kusA1 GLN 556 HA -0.00 0.13 0.53 -0.75 4.36 4.27 3kusA1 GLN 556 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 3kusA1 GLN 556 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 3kusA1 GLN 556 HG2 -0.00 0.02 0.00 -0.04 2.40 2.38 3kusA1 GLN 556 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 3kusA1 GLN 556 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 3kusA1 GLN 556 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 3kusA1 GLU 557 H -0.00 0.16 -0.28 -0.55 8.60 7.93 3kusA1 GLU 557 HA -0.00 0.06 0.59 -0.75 4.29 4.18 3kusA1 GLU 557 HB2 -0.00 0.13 0.10 -0.04 2.09 2.28 3kusA1 GLU 557 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 3kusA1 GLU 557 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 3kusA1 GLU 557 HG3 -0.00 -0.10 -0.04 -0.04 2.34 2.15 3kusA1 GLN 558 H 0.00 0.50 -0.16 -0.55 8.47 8.27 3kusA1 GLN 558 HA 0.00 0.03 0.51 -0.75 4.36 4.16 3kusA1 GLN 558 HB2 0.00 0.16 0.11 -0.04 2.15 2.39 3kusA1 GLN 558 HB3 0.01 -0.09 -0.02 -0.04 2.02 1.87 3kusA1 GLN 558 HG2 0.00 0.07 0.05 -0.04 2.40 2.48 3kusA1 GLN 558 HG3 0.00 0.14 -0.29 -0.04 2.39 2.19 3kusA1 GLN 558 HE21 0.00 -0.14 -0.06 -0.04 6.97 6.73 3kusA1 GLN 558 HE22 0.00 0.44 -0.04 -0.04 7.69 8.05 3kusA1 LYS 559 H 0.00 0.39 -0.24 -0.55 8.42 8.01 3kusA1 LYS 559 HA 0.01 0.04 0.47 -0.75 4.32 4.09 3kusA1 LYS 559 HB2 0.00 0.15 0.17 -0.04 1.87 2.14 3kusA1 LYS 559 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 3kusA1 LYS 559 HG2 0.00 0.13 0.12 -0.04 1.46 1.67 3kusA1 LYS 559 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3kusA1 LYS 559 HD2 0.01 0.08 0.10 -0.04 1.69 1.84 3kusA1 LYS 559 HD3 0.01 -0.15 -0.03 -0.04 1.68 1.47 3kusA1 LYS 559 HE2 0.00 -0.14 0.01 -0.04 2.99 2.82 3kusA1 LYS 559 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 3kusA1 GLN 560 H -0.00 0.38 -0.13 -0.55 8.47 8.17 3kusA1 GLN 560 HA -0.01 0.02 0.56 -0.75 4.36 4.18 3kusA1 GLN 560 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 3kusA1 GLN 560 HB3 -0.01 0.08 0.12 -0.04 2.02 2.18 3kusA1 GLN 560 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.32 3kusA1 GLN 560 HG3 -0.02 -0.02 -0.08 -0.04 2.39 2.23 3kusA1 GLN 560 HE21 -0.07 -0.00 -0.02 -0.04 6.97 6.84 3kusA1 GLN 560 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.58 3kusA1 MET 561 H 0.00 0.58 -0.21 -0.55 8.47 8.29 3kusA1 MET 561 HA 0.00 0.00 0.38 -0.75 4.52 4.15 3kusA1 MET 561 HB2 0.00 0.11 0.13 -0.04 2.15 2.35 3kusA1 MET 561 HB3 0.01 0.08 0.14 -0.04 2.03 2.21 3kusA1 MET 561 HG2 0.01 -0.02 -0.14 -0.04 2.63 2.44 3kusA1 MET 561 HG3 0.00 -0.02 0.00 -0.04 2.56 2.50 3kusA1 MET 561 HE3 0.00 0.03 -0.08 -0.04 2.10 2.01 3kusA1 LEU 562 H 0.01 0.63 -0.08 -0.55 8.37 8.38 3kusA1 LEU 562 HA 0.02 0.02 0.46 -0.75 4.35 4.10 3kusA1 LEU 562 HB2 0.02 0.13 0.16 -0.04 1.64 1.90 3kusA1 LEU 562 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3kusA1 LEU 562 HG 0.01 0.01 0.02 -0.04 1.64 1.64 3kusA1 LEU 562 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 3kusA1 LEU 562 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 3kusA1 GLY 563 H 0.02 0.68 -0.16 -0.55 8.43 8.42 3kusA1 GLY 563 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 3kusA1 GLY 563 HA3 0.03 0.08 0.30 -0.51 4.01 3.92 3kusA1 GLU 564 H 0.02 0.55 -0.23 -0.55 8.60 8.39 3kusA1 GLU 564 HA 0.04 -0.01 0.41 -0.75 4.29 3.97 3kusA1 GLU 564 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 3kusA1 GLU 564 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 3kusA1 GLU 564 HG2 -0.01 0.25 0.08 -0.04 2.34 2.62 3kusA1 GLU 564 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 3kusA1 ARG 565 H 0.04 0.34 -0.31 -0.55 8.46 7.98 3kusA1 ARG 565 HA 0.04 0.09 0.69 -0.75 4.34 4.42 3kusA1 ARG 565 HB2 0.02 0.08 0.13 -0.04 1.90 2.09 3kusA1 ARG 565 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 3kusA1 ARG 565 HG2 0.02 0.17 0.06 -0.04 1.67 1.89 3kusA1 ARG 565 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3kusA1 ARG 565 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 3kusA1 ARG 565 HD3 0.02 -0.00 -0.12 -0.04 3.22 3.08 3kusA1 LEU 566 H 0.06 0.53 0.03 -0.55 8.37 8.45 3kusA1 LEU 566 HA 0.03 0.06 0.51 -0.75 4.35 4.20 3kusA1 LEU 566 HB2 0.07 0.06 0.10 -0.04 1.64 1.83 3kusA1 LEU 566 HB3 0.04 -0.10 -0.03 -0.04 1.64 1.51 3kusA1 LEU 566 HG 0.03 0.07 -0.02 -0.04 1.64 1.68 3kusA1 LEU 566 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 3kusA1 LEU 566 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3kusA1 PHE 567 H 0.20 0.68 -0.09 -0.55 8.34 8.58 3kusA1 PHE 567 HA 0.01 -0.07 0.25 -0.75 4.62 4.06 3kusA1 PHE 567 HB2 0.01 0.06 0.10 -0.04 3.15 3.27 3kusA1 PHE 567 HB3 0.00 0.14 0.10 -0.04 3.06 3.25 3kusA1 PHE 567 HD2 0.01 0.06 -0.14 -0.04 7.28 7.16 3kusA1 PHE 567 HE2 0.01 -0.06 -0.16 -0.04 7.38 7.13 3kusA1 PHE 567 HZ 0.01 0.01 -0.04 -0.04 7.32 7.25 3kusA1 PRO 568 HA -0.12 0.02 0.39 -0.51 4.44 4.21 3kusA1 PRO 568 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 3kusA1 PRO 568 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 3kusA1 PRO 568 HG2 0.07 0.10 0.08 -0.04 2.03 2.23 3kusA1 PRO 568 HG3 0.15 -0.02 0.07 -0.04 2.03 2.19 3kusA1 PRO 568 HD2 0.09 0.27 -0.46 -0.04 3.68 3.54 3kusA1 PRO 568 HD3 0.26 0.17 0.01 -0.04 3.65 4.04 3kusA1 LEU 569 H -0.03 0.35 -0.37 -0.55 8.37 7.78 3kusA1 LEU 569 HA -0.05 0.05 0.49 -0.75 4.35 4.08 3kusA1 LEU 569 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 3kusA1 LEU 569 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.54 3kusA1 LEU 569 HG -0.01 0.13 0.08 -0.04 1.64 1.81 3kusA1 LEU 569 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3kusA1 LEU 569 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3kusA1 ILE 570 H -0.08 0.65 0.04 -0.55 8.25 8.31 3kusA1 ILE 570 HA -0.03 0.01 0.40 -0.75 4.18 3.81 3kusA1 ILE 570 HB -0.09 0.07 0.05 -0.04 1.89 1.88 3kusA1 ILE 570 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 3kusA1 ILE 570 HG13 -0.01 0.12 0.01 -0.04 1.21 1.29 3kusA1 ILE 570 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3kusA1 ILE 570 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 3kusA1 GLN 571 H -0.40 0.81 -0.12 -0.55 8.47 8.21 3kusA1 GLN 571 HA -0.24 -0.01 0.25 -0.75 4.36 3.60 3kusA1 GLN 571 HB2 -1.17 -0.04 0.03 -0.04 2.15 0.94 3kusA1 GLN 571 HB3 -0.44 0.11 0.06 -0.04 2.02 1.71 3kusA1 GLN 571 HG2 -0.15 0.02 -0.19 -0.04 2.40 2.04 3kusA1 GLN 571 HG3 -0.20 -0.04 0.06 -0.04 2.39 2.17 3kusA1 GLN 571 HE21 0.21 -0.01 -0.02 -0.04 6.97 7.10 3kusA1 GLN 571 HE22 0.09 -0.01 0.01 -0.04 7.69 7.74 3kusA1 ALA 572 H -0.14 0.40 -0.38 -0.55 8.40 7.73 3kusA1 ALA 572 HA -0.09 -0.01 0.41 -0.75 4.34 3.90 3kusA1 ALA 572 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 3kusA1 MET 573 H -0.10 0.37 -0.26 -0.55 8.47 7.93 3kusA1 MET 573 HA -0.21 0.02 0.47 -0.75 4.52 4.04 3kusA1 MET 573 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 3kusA1 MET 573 HB3 -0.16 -0.09 0.02 -0.04 2.03 1.76 3kusA1 MET 573 HG2 -0.06 -0.08 0.00 -0.04 2.63 2.46 3kusA1 MET 573 HG3 -0.07 0.16 0.08 -0.04 2.56 2.70 3kusA1 MET 573 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 3kusA1 HIS 574 H -0.06 0.58 -0.21 -0.55 8.41 8.17 3kusA1 HIS 574 HA -0.03 0.15 0.75 -0.75 4.63 4.74 3kusA1 HIS 574 HB2 -0.04 0.02 0.04 -0.04 3.26 3.24 3kusA1 HIS 574 HB3 -0.02 -0.16 0.05 -0.04 3.20 3.03 3kusA1 HIS 574 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 3kusA1 HIS 574 HE1 -0.01 -0.04 -0.12 -0.04 7.75 7.54 3kusA1 PRO 575 HA -0.05 0.08 0.47 -0.51 4.44 4.42 3kusA1 PRO 575 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 3kusA1 PRO 575 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 3kusA1 PRO 575 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.00 3kusA1 PRO 575 HG3 -0.06 0.19 0.10 -0.04 2.03 2.22 3kusA1 PRO 575 HD2 -0.04 0.01 0.11 -0.04 3.68 3.71 3kusA1 PRO 575 HD3 -0.10 0.32 -0.37 -0.04 3.65 3.46 3kusA1 THR 576 H 0.04 0.15 -0.22 -0.55 8.28 7.69 3kusA1 THR 576 HA 0.03 0.13 0.34 -0.75 4.39 4.15 3kusA1 THR 576 HB 0.03 0.01 0.10 -0.04 4.32 4.42 3kusA1 THR 576 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 3kusA1 LEU 577 H 0.05 0.39 -0.38 -0.55 8.37 7.89 3kusA1 LEU 577 HA 0.03 0.19 0.85 -0.75 4.35 4.67 3kusA1 LEU 577 HB2 0.02 0.10 -0.00 -0.04 1.64 1.72 3kusA1 LEU 577 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.64 3kusA1 LEU 577 HG 0.04 -0.08 -0.17 -0.04 1.64 1.39 3kusA1 LEU 577 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 3kusA1 LEU 577 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 3kusA1 ALA 578 H 0.04 0.38 -0.20 -0.55 8.40 8.06 3kusA1 ALA 578 HA -0.03 0.06 -0.01 -0.75 4.34 3.60 3kusA1 ALA 578 HB3 -0.21 0.04 0.05 -0.04 1.41 1.26 3kusA1 GLY 579 H 0.18 0.16 -0.10 -0.55 8.43 8.13 3kusA1 GLY 579 HA2 0.30 0.09 0.37 -0.51 4.01 4.26 3kusA1 GLY 579 HA3 0.15 0.07 0.27 -0.51 4.01 4.00 3kusA1 LYS 580 H 0.07 0.15 -0.21 -0.55 8.42 7.87 3kusA1 LYS 580 HA 0.03 0.07 0.44 -0.75 4.32 4.11 3kusA1 LYS 580 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 3kusA1 LYS 580 HB3 0.02 0.09 0.08 -0.04 1.79 1.94 3kusA1 LYS 580 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 3kusA1 LYS 580 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.32 3kusA1 LYS 580 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 3kusA1 LYS 580 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 3kusA1 LYS 580 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3kusA1 LYS 580 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3kusA1 ILE 581 H 0.03 0.66 -0.06 -0.55 8.25 8.34 3kusA1 ILE 581 HA -0.00 0.02 0.37 -0.75 4.18 3.82 3kusA1 ILE 581 HB 0.01 0.09 -0.01 -0.04 1.89 1.94 3kusA1 ILE 581 HG12 -0.02 0.12 0.04 -0.04 1.49 1.59 3kusA1 ILE 581 HG13 -0.08 -0.00 -0.06 -0.04 1.21 1.03 3kusA1 ILE 581 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3kusA1 ILE 581 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.58 3kusA1 THR 582 H 0.08 0.57 -0.19 -0.55 8.28 8.19 3kusA1 THR 582 HA 0.06 -0.00 0.41 -0.75 4.39 4.10 3kusA1 THR 582 HB 0.19 0.07 0.13 -0.04 4.32 4.67 3kusA1 THR 582 HG23 0.13 -0.01 -0.06 -0.04 1.22 1.25 3kusA1 GLY 583 H 0.06 0.56 -0.18 -0.55 8.43 8.32 3kusA1 GLY 583 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 3kusA1 GLY 583 HA3 0.02 0.06 0.30 -0.51 4.01 3.87 3kusA1 MET 584 H 0.01 0.53 -0.19 -0.55 8.47 8.27 3kusA1 MET 584 HA -0.01 0.01 0.48 -0.75 4.52 4.25 3kusA1 MET 584 HB2 -0.00 0.11 0.19 -0.04 2.15 2.40 3kusA1 MET 584 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.93 3kusA1 MET 584 HG2 -0.03 -0.05 0.03 -0.04 2.63 2.54 3kusA1 MET 584 HG3 -0.01 0.20 0.06 -0.04 2.56 2.77 3kusA1 MET 584 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.05 3kusA1 LEU 585 H 0.01 0.60 -0.07 -0.55 8.37 8.37 3kusA1 LEU 585 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 3kusA1 LEU 585 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 3kusA1 LEU 585 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 3kusA1 LEU 585 HG 0.01 -0.06 -0.01 -0.04 1.64 1.55 3kusA1 LEU 585 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 3kusA1 LEU 585 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 3kusA1 LEU 586 H 0.02 0.53 -0.24 -0.55 8.37 8.14 3kusA1 LEU 586 HA 0.02 -0.01 0.33 -0.75 4.35 3.94 3kusA1 LEU 586 HB2 0.02 0.12 0.09 -0.04 1.64 1.82 3kusA1 LEU 586 HB3 0.01 -0.08 0.06 -0.04 1.64 1.59 3kusA1 LEU 586 HG 0.03 0.15 -0.01 -0.04 1.64 1.77 3kusA1 LEU 586 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 3kusA1 LEU 586 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3kusA1 GLU 587 H 0.01 0.38 -0.52 -0.55 8.60 7.92 3kusA1 GLU 587 HA 0.00 0.03 0.58 -0.75 4.29 4.15 3kusA1 GLU 587 HB2 -0.00 0.13 0.08 -0.04 2.09 2.25 3kusA1 GLU 587 HB3 -0.00 -0.11 0.08 -0.04 1.99 1.92 3kusA1 GLU 587 HG2 -0.00 -0.06 -0.00 -0.04 2.34 2.23 3kusA1 GLU 587 HG3 -0.00 0.24 0.10 -0.04 2.34 2.64 3kusA1 ILE 588 H 0.01 0.51 -0.24 -0.55 8.25 7.98 3kusA1 ILE 588 HA 0.00 -0.03 0.42 -0.75 4.18 3.82 3kusA1 ILE 588 HB 0.01 0.19 0.07 -0.04 1.89 2.12 3kusA1 ILE 588 HG12 0.01 -0.07 0.03 -0.04 1.49 1.41 3kusA1 ILE 588 HG13 0.01 0.06 0.06 -0.04 1.21 1.29 3kusA1 ILE 588 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 3kusA1 ILE 588 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 3kusA1 ASP 589 H 0.01 0.06 0.15 -0.55 8.40 8.07 3kusA1 ASP 589 HA 0.01 0.12 0.46 -0.75 4.63 4.47 3kusA1 ASP 589 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 3kusA1 ASP 589 HB3 0.01 -0.13 0.06 -0.04 2.70 2.60 3kusA1 ASN 590 H 0.01 0.19 0.19 -0.55 8.53 8.37 3kusA1 ASN 590 HA 0.02 0.17 0.36 -0.75 4.76 4.56 3kusA1 ASN 590 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 3kusA1 ASN 590 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 3kusA1 ASN 590 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 3kusA1 ASN 590 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3kusA1 SER 591 H 0.01 0.09 -0.17 -0.55 8.46 7.85 3kusA1 SER 591 HA 0.02 0.09 0.38 -0.75 4.49 4.23 3kusA1 SER 591 HB2 0.01 0.05 0.01 -0.04 3.95 3.99 3kusA1 SER 591 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 3kusA1 GLU 592 H 0.02 0.12 -0.30 -0.55 8.60 7.90 3kusA1 GLU 592 HA 0.06 0.06 0.47 -0.75 4.29 4.12 3kusA1 GLU 592 HB2 0.01 -0.07 0.07 -0.04 2.09 2.07 3kusA1 GLU 592 HB3 0.03 0.15 0.02 -0.04 1.99 2.15 3kusA1 GLU 592 HG2 0.07 0.00 -0.06 -0.04 2.34 2.30 3kusA1 GLU 592 HG3 0.01 -0.02 0.03 -0.04 2.34 2.33 3kusA1 LEU 593 H 0.03 0.43 -0.22 -0.55 8.37 8.07 3kusA1 LEU 593 HA 0.04 0.03 0.42 -0.75 4.35 4.08 3kusA1 LEU 593 HB2 0.02 0.04 0.08 -0.04 1.64 1.75 3kusA1 LEU 593 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 3kusA1 LEU 593 HG 0.02 0.06 -0.18 -0.04 1.64 1.50 3kusA1 LEU 593 HD13 0.02 0.01 -0.13 -0.04 0.93 0.78 3kusA1 LEU 593 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 3kusA1 LEU 594 H 0.04 0.64 -0.09 -0.55 8.37 8.41 3kusA1 LEU 594 HA 0.02 0.07 0.43 -0.75 4.35 4.11 3kusA1 LEU 594 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 3kusA1 LEU 594 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.56 3kusA1 LEU 594 HG 0.02 0.08 -0.00 -0.04 1.64 1.70 3kusA1 LEU 594 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.79 3kusA1 LEU 594 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 3kusA1 HIS 595 H 0.13 0.42 -0.28 -0.55 8.41 8.13 3kusA1 HIS 595 HA 0.00 0.02 0.39 -0.75 4.63 4.28 3kusA1 HIS 595 HB2 0.00 -0.00 0.11 -0.04 3.26 3.33 3kusA1 HIS 595 HB3 0.00 0.16 0.19 -0.04 3.20 3.51 3kusA1 HIS 595 HD2 0.00 0.04 -0.12 -0.04 6.97 6.84 3kusA1 HIS 595 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3kusA1 MET 596 H 0.06 0.53 -0.17 -0.55 8.47 8.34 3kusA1 MET 596 HA -0.13 -0.05 0.41 -0.75 4.52 3.99 3kusA1 MET 596 HB2 0.02 0.14 0.14 -0.04 2.15 2.41 3kusA1 MET 596 HB3 -0.00 -0.06 -0.03 -0.04 2.03 1.90 3kusA1 MET 596 HG2 0.05 -0.11 -0.23 -0.04 2.63 2.30 3kusA1 MET 596 HG3 0.12 0.10 -0.01 -0.04 2.56 2.73 3kusA1 MET 596 HE3 0.05 0.03 -0.30 -0.04 2.10 1.84 3kusA1 LEU 597 H -0.02 0.50 -0.26 -0.55 8.37 8.05 3kusA1 LEU 597 HA -0.02 0.01 0.42 -0.75 4.35 4.00 3kusA1 LEU 597 HB2 -0.01 0.14 0.14 -0.04 1.64 1.87 3kusA1 LEU 597 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 3kusA1 LEU 597 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 3kusA1 LEU 597 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3kusA1 LEU 597 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 3kusA1 GLU 598 H -0.11 0.36 -0.46 -0.55 8.60 7.84 3kusA1 GLU 598 HA -0.05 0.17 0.89 -0.75 4.29 4.55 3kusA1 GLU 598 HB2 -0.05 -0.09 0.14 -0.04 2.09 2.05 3kusA1 GLU 598 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.97 3kusA1 GLU 598 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 3kusA1 GLU 598 HG3 -0.09 0.23 0.21 -0.04 2.34 2.66 3kusA1 SER 599 H -0.17 0.34 -0.25 -0.55 8.46 7.83 3kusA1 SER 599 HA -0.10 0.19 0.95 -0.75 4.49 4.77 3kusA1 SER 599 HB2 -0.38 0.08 -0.04 -0.04 3.95 3.56 3kusA1 SER 599 HB3 -0.53 0.08 0.15 -0.04 3.93 3.59 3kusA1 PRO 600 HA -0.03 0.12 0.45 -0.51 4.44 4.48 3kusA1 PRO 600 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.26 3kusA1 PRO 600 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3kusA1 PRO 600 HG2 -0.02 0.05 0.06 -0.04 2.03 2.07 3kusA1 PRO 600 HG3 -0.03 0.12 0.01 -0.04 2.03 2.09 3kusA1 PRO 600 HD2 -0.04 0.05 0.20 -0.04 3.68 3.86 3kusA1 PRO 600 HD3 -0.05 0.34 -0.17 -0.04 3.65 3.73 3kusA1 GLU 601 H -0.02 0.16 -0.14 -0.55 8.60 8.05 3kusA1 GLU 601 HA -0.00 0.09 0.50 -0.75 4.29 4.13 3kusA1 GLU 601 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 3kusA1 GLU 601 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3kusA1 GLU 601 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 3kusA1 GLU 601 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 3kusA1 SER 602 H -0.02 0.15 -0.21 -0.55 8.46 7.84 3kusA1 SER 602 HA 0.05 0.02 0.47 -0.75 4.49 4.28 3kusA1 SER 602 HB2 -0.08 0.20 0.13 -0.04 3.95 4.17 3kusA1 SER 602 HB3 0.12 -0.02 -0.01 -0.04 3.93 3.98 3kusA1 LEU 603 H -0.03 0.63 -0.02 -0.55 8.37 8.41 3kusA1 LEU 603 HA 0.01 -0.00 0.47 -0.75 4.35 4.07 3kusA1 LEU 603 HB2 -0.02 0.22 0.08 -0.04 1.64 1.88 3kusA1 LEU 603 HB3 -0.02 0.07 0.13 -0.04 1.64 1.78 3kusA1 LEU 603 HG 0.00 -0.06 -0.21 -0.04 1.64 1.33 3kusA1 LEU 603 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3kusA1 LEU 603 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 3kusA1 ARG 604 H 0.00 0.63 -0.11 -0.55 8.46 8.43 3kusA1 ARG 604 HA 0.02 0.03 0.43 -0.75 4.34 4.06 3kusA1 ARG 604 HB2 0.00 0.04 0.11 -0.04 1.90 2.02 3kusA1 ARG 604 HB3 0.01 0.07 0.21 -0.04 1.80 2.05 3kusA1 ARG 604 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.61 3kusA1 ARG 604 HG3 0.02 -0.06 -0.26 -0.04 1.67 1.33 3kusA1 ARG 604 HD2 0.03 -0.03 0.05 -0.04 3.22 3.23 3kusA1 ARG 604 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 3kusA1 SER 605 H 0.02 0.56 -0.14 -0.55 8.46 8.35 3kusA1 SER 605 HA 0.02 0.00 0.44 -0.75 4.49 4.19 3kusA1 SER 605 HB2 0.02 0.00 0.14 -0.04 3.95 4.06 3kusA1 SER 605 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 3kusA1 LYS 606 H 0.02 0.57 -0.16 -0.55 8.42 8.29 3kusA1 LYS 606 HA 0.01 0.02 0.46 -0.75 4.32 4.05 3kusA1 LYS 606 HB2 0.03 0.06 0.12 -0.04 1.87 2.04 3kusA1 LYS 606 HB3 0.02 0.09 0.11 -0.04 1.79 1.97 3kusA1 LYS 606 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 3kusA1 LYS 606 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 3kusA1 LYS 606 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 3kusA1 LYS 606 HD3 0.01 -0.06 0.09 -0.04 1.68 1.68 3kusA1 LYS 606 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3kusA1 LYS 606 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3kusA1 VAL 607 H 0.02 0.72 -0.02 -0.55 8.24 8.41 3kusA1 VAL 607 HA -0.00 -0.00 0.49 -0.75 4.13 3.86 3kusA1 VAL 607 HB 0.05 0.10 0.15 -0.04 2.12 2.38 3kusA1 VAL 607 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.91 3kusA1 VAL 607 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 3kusA1 ASP 608 H 0.02 0.65 -0.14 -0.55 8.40 8.39 3kusA1 ASP 608 HA -0.01 -0.00 0.38 -0.75 4.63 4.24 3kusA1 ASP 608 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 3kusA1 ASP 608 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 3kusA1 GLU 609 H -0.00 0.46 -0.21 -0.55 8.60 8.30 3kusA1 GLU 609 HA -0.01 0.01 0.51 -0.75 4.29 4.04 3kusA1 GLU 609 HB2 -0.00 0.14 0.20 -0.04 2.09 2.39 3kusA1 GLU 609 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 3kusA1 GLU 609 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 3kusA1 GLU 609 HG3 0.00 0.17 0.10 -0.04 2.34 2.57 3kusA1 ALA 610 H -0.02 0.63 -0.03 -0.55 8.40 8.44 3kusA1 ALA 610 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 3kusA1 ALA 610 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 3kusA1 VAL 611 H -0.09 0.72 -0.11 -0.55 8.24 8.21 3kusA1 VAL 611 HA -0.11 -0.03 0.44 -0.75 4.13 3.67 3kusA1 VAL 611 HB -0.18 0.12 0.14 -0.04 2.12 2.15 3kusA1 VAL 611 HG13 -0.19 -0.02 -0.08 -0.04 0.97 0.64 3kusA1 VAL 611 HG23 -0.64 0.03 -0.00 -0.04 0.95 0.29 3kusA1 ALA 612 H -0.04 0.57 -0.13 -0.55 8.40 8.25 3kusA1 ALA 612 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 3kusA1 ALA 612 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 3kusA1 VAL 613 H -0.02 0.60 -0.12 -0.55 8.24 8.15 3kusA1 VAL 613 HA 0.01 0.01 0.42 -0.75 4.13 3.82 3kusA1 VAL 613 HB -0.01 0.09 0.18 -0.04 2.12 2.33 3kusA1 VAL 613 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.79 3kusA1 VAL 613 HG23 -0.01 0.02 0.03 -0.04 0.95 0.96 3kusA1 LEU 614 H -0.01 0.77 0.01 -0.55 8.37 8.59 3kusA1 LEU 614 HA 0.04 0.00 0.45 -0.75 4.35 4.09 3kusA1 LEU 614 HB2 -0.01 0.03 0.11 -0.04 1.64 1.72 3kusA1 LEU 614 HB3 -0.02 0.07 0.16 -0.04 1.64 1.81 3kusA1 LEU 614 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 3kusA1 LEU 614 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 3kusA1 LEU 614 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3kusA1 GLN 615 H -0.00 0.69 -0.11 -0.55 8.47 8.50 3kusA1 GLN 615 HA 0.01 -0.01 0.42 -0.75 4.36 4.03 3kusA1 GLN 615 HB2 -0.01 0.13 0.15 -0.04 2.15 2.38 3kusA1 GLN 615 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.96 3kusA1 GLN 615 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 3kusA1 GLN 615 HG3 -0.03 0.08 0.09 -0.04 2.39 2.50 3kusA1 GLN 615 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3kusA1 GLN 615 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 3kusA1 ALA 616 H 0.02 0.60 -0.12 -0.55 8.40 8.35 3kusA1 ALA 616 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 3kusA1 ALA 616 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3kusA1 HIS 617 H 0.12 0.57 -0.18 -0.55 8.41 8.37 3kusA1 HIS 617 HA -0.00 0.01 0.47 -0.75 4.63 4.36 3kusA1 HIS 617 HB2 -0.01 0.03 0.13 -0.04 3.26 3.37 3kusA1 HIS 617 HB3 -0.01 0.13 0.23 -0.04 3.20 3.50 3kusA1 HIS 617 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 3kusA1 HIS 617 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 3kusA1 GLN 618 H 0.06 0.63 -0.01 -0.55 8.47 8.60 3kusA1 GLN 618 HA -0.14 0.01 0.41 -0.75 4.36 3.89 3kusA1 GLN 618 HB2 0.01 0.09 0.17 -0.04 2.15 2.37 3kusA1 GLN 618 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 3kusA1 GLN 618 HG2 0.06 -0.05 0.04 -0.04 2.40 2.41 3kusA1 GLN 618 HG3 0.12 0.14 0.11 -0.04 2.39 2.72 3kusA1 GLN 618 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 3kusA1 GLN 618 HE22 0.06 -0.01 -0.00 -0.04 7.69 7.69 3kusA1 ALA 619 H -0.02 0.63 -0.14 -0.55 8.40 8.31 3kusA1 ALA 619 HA -0.03 0.01 0.45 -0.75 4.34 4.02 3kusA1 ALA 619 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 3kusA1 LYS 620 H -0.05 0.60 -0.15 -0.55 8.42 8.27 3kusA1 LYS 620 HA -0.03 0.00 0.51 -0.75 4.32 4.05 3kusA1 LYS 620 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 3kusA1 LYS 620 HB3 -0.06 0.17 0.24 -0.04 1.79 2.10 3kusA1 LYS 620 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 3kusA1 LYS 620 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 3kusA1 LYS 620 HD2 -0.08 0.08 0.04 -0.04 1.69 1.69 3kusA1 LYS 620 HD3 -0.08 -0.01 -0.29 -0.04 1.68 1.26 3kusA1 LYS 620 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 3kusA1 LYS 620 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3kusA1 GLU 621 H -0.17 0.55 -0.14 -0.55 8.60 8.28 3kusA1 GLU 621 HA -0.09 0.02 0.41 -0.75 4.29 3.87 3kusA1 GLU 621 HB2 -0.20 0.09 0.18 -0.04 2.09 2.12 3kusA1 GLU 621 HB3 -0.11 -0.05 0.02 -0.04 1.99 1.81 3kusA1 GLU 621 HG2 -0.47 0.13 0.09 -0.04 2.34 2.05 3kusA1 GLU 621 HG3 -0.41 -0.05 0.01 -0.04 2.34 1.84 3kusA1 ALA 622 H -0.07 0.56 -0.10 -0.55 8.40 8.25 3kusA1 ALA 622 HA -0.03 0.00 0.44 -0.75 4.34 3.99 3kusA1 ALA 622 HB3 -0.03 0.01 0.11 -0.04 1.41 1.47 3kusA1 ALA 623 H -0.03 0.61 -0.13 -0.55 8.40 8.30 3kusA1 ALA 623 HA -0.02 -0.03 0.43 -0.75 4.34 3.97 3kusA1 ALA 623 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3kusA1 GLN 624 H -0.03 0.51 -0.18 -0.55 8.47 8.23 3kusA1 GLN 624 HA -0.01 0.01 0.44 -0.75 4.36 4.04 3kusA1 GLN 624 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 3kusA1 GLN 624 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.91 3kusA1 GLN 624 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 3kusA1 GLN 624 HG3 -0.02 0.13 0.07 -0.04 2.39 2.52 3kusA1 GLN 624 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 3kusA1 GLN 624 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3kusA1 LYS 625 H -0.02 0.31 -0.31 -0.55 8.42 7.85 3kusA1 LYS 625 HA -0.01 0.10 0.72 -0.75 4.32 4.37 3kusA1 LYS 625 HB2 -0.02 0.07 0.10 -0.04 1.87 1.99 3kusA1 LYS 625 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.69 3kusA1 LYS 625 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 3kusA1 LYS 625 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 3kusA1 LYS 625 HD2 -0.03 0.05 -0.09 -0.04 1.69 1.58 3kusA1 LYS 625 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 3kusA1 LYS 625 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3kusA1 LYS 625 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3kusA1 ALA 626 H -0.01 0.34 -0.18 -0.55 8.40 7.99 3kusA1 ALA 626 HA -0.01 0.01 0.18 -0.75 4.34 3.76 3kusA1 ALA 626 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46