============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 3 0.900 -8.152 2.923 -8.393 -99.200 -91.000 HIS 11 0.900 -18.347 -11.358 2.397 -99.200 -91.000 TYR 13 0.840 -30.880 -11.483 5.129 -99.200 -91.000 PHE 21 1.000 -45.509 6.013 12.305 -99.200 -91.000 TRP 25 1.040 -38.393 -4.968 14.589 -99.200 -91.000 TRP6 25 1.020 -39.497 -6.719 15.698 -99.200 -91.000 TYR 29 0.840 -26.570 -10.796 1.301 -99.200 -91.000 PHE 30 1.000 -27.095 -2.944 6.172 -99.200 -91.000 TYR 31 0.840 -22.375 -7.704 -0.073 -99.200 -91.000 PHE 33 1.000 -17.257 -3.517 -0.828 -99.200 -91.000 TRP 39 1.040 -27.780 1.079 3.083 -99.200 -91.000 TRP6 39 1.020 -29.842 2.084 3.588 -99.200 -91.000 PHE 79 1.000 -29.641 5.559 8.110 -99.200 -91.000 TRP 92 1.040 -21.944 -7.460 9.475 -99.200 -91.000 TRP6 92 1.020 -21.910 -6.481 7.343 -99.200 -91.000 TYR 100 0.840 -19.257 3.477 10.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bakA13 GLY 552 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.62 1bakA13 GLY 552 HA3 -0.00 -0.15 0.21 -0.51 4.01 3.56 1bakA13 SER 553 H 0.02 0.02 0.02 -0.55 8.46 7.97 1bakA13 SER 553 HA 0.05 -0.06 0.36 -0.75 4.49 4.08 1bakA13 SER 553 HB2 0.02 0.26 -0.32 -0.04 3.95 3.86 1bakA13 SER 553 HB3 0.05 -0.06 -0.01 -0.04 3.93 3.87 1bakA13 HIS 554 H 0.11 0.11 -0.03 -0.55 8.41 8.04 1bakA13 HIS 554 HA 0.02 0.20 0.57 -0.75 4.63 4.67 1bakA13 HIS 554 HB2 0.01 0.06 -0.31 -0.04 3.26 2.99 1bakA13 HIS 554 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 1bakA13 HIS 554 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1bakA13 HIS 554 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1bakA13 MET 555 H 0.06 0.26 -0.08 -0.55 8.47 8.16 1bakA13 MET 555 HA -0.06 0.21 0.99 -0.75 4.52 4.90 1bakA13 MET 555 HB2 0.05 -0.05 0.10 -0.04 2.15 2.22 1bakA13 MET 555 HB3 0.05 0.01 0.08 -0.04 2.03 2.13 1bakA13 MET 555 HG2 0.00 0.13 -0.01 -0.04 2.63 2.72 1bakA13 MET 555 HG3 0.03 -0.11 -0.18 -0.04 2.56 2.27 1bakA13 MET 555 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1bakA13 GLY 556 H -0.12 0.14 -0.09 -0.55 8.43 7.82 1bakA13 GLY 556 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 1bakA13 GLY 556 HA3 -0.00 0.07 0.30 -0.51 4.01 3.86 1bakA13 LYS 557 H 0.00 0.14 -0.02 -0.55 8.42 7.99 1bakA13 LYS 557 HA 0.09 0.15 0.58 -0.75 4.32 4.39 1bakA13 LYS 557 HB2 0.06 0.02 -0.32 -0.04 1.87 1.59 1bakA13 LYS 557 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 1bakA13 LYS 557 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 1bakA13 LYS 557 HG3 0.11 0.06 0.04 -0.04 1.46 1.63 1bakA13 LYS 557 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 1bakA13 LYS 557 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1bakA13 LYS 557 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 1bakA13 LYS 557 HE3 0.06 0.06 -0.02 -0.04 2.99 3.04 1bakA13 ASP 558 H -0.08 0.23 -0.08 -0.55 8.40 7.92 1bakA13 ASP 558 HA -0.11 0.13 0.70 -0.75 4.63 4.59 1bakA13 ASP 558 HB2 -0.07 -0.06 0.05 -0.04 2.71 2.60 1bakA13 ASP 558 HB3 -0.08 0.11 -0.02 -0.04 2.70 2.68 1bakA13 CYS 559 H -0.27 0.12 0.05 -0.55 8.50 7.86 1bakA13 CYS 559 HA -0.73 0.01 0.50 -0.75 4.58 3.61 1bakA13 CYS 559 HB2 -0.38 -0.02 0.03 -0.04 2.97 2.56 1bakA13 CYS 559 HB3 -0.07 0.02 -0.17 -0.04 2.97 2.71 1bakA13 ILE 560 H -0.17 0.28 0.27 -0.55 8.25 8.08 1bakA13 ILE 560 HA -0.12 0.14 0.65 -0.75 4.18 4.10 1bakA13 ILE 560 HB -0.13 0.06 0.05 -0.04 1.89 1.84 1bakA13 ILE 560 HG12 -0.08 -0.00 -0.04 -0.04 1.49 1.33 1bakA13 ILE 560 HG13 -0.10 0.01 -0.09 -0.04 1.21 0.99 1bakA13 ILE 560 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 1bakA13 ILE 560 HD13 -0.02 -0.00 -0.34 -0.04 0.88 0.47 1bakA13 MET 561 H -0.26 0.47 0.22 -0.55 8.47 8.35 1bakA13 MET 561 HA -0.44 0.18 0.74 -0.75 4.52 4.24 1bakA13 MET 561 HB2 -0.54 0.02 -0.24 -0.04 2.15 1.34 1bakA13 MET 561 HB3 -1.41 -0.07 -0.07 -0.04 2.03 0.44 1bakA13 MET 561 HG2 -0.54 0.02 0.09 -0.04 2.63 2.15 1bakA13 MET 561 HG3 -0.45 0.02 -0.08 -0.04 2.56 2.01 1bakA13 MET 561 HE3 -0.09 0.02 -0.16 -0.04 2.10 1.82 1bakA13 HIS 562 H -0.71 0.29 0.15 -0.55 8.41 7.59 1bakA13 HIS 562 HA 0.01 0.10 0.88 -0.75 4.63 4.86 1bakA13 HIS 562 HB2 -0.31 0.07 0.03 -0.04 3.26 3.01 1bakA13 HIS 562 HB3 -0.28 0.02 -0.01 -0.04 3.20 2.89 1bakA13 HIS 562 HD2 -0.12 -0.04 -0.44 -0.04 6.97 6.33 1bakA13 HIS 562 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1bakA13 GLY 563 H 0.40 0.47 0.21 -0.55 8.43 8.97 1bakA13 GLY 563 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 1bakA13 GLY 563 HA3 0.26 0.03 0.42 -0.51 4.01 4.21 1bakA13 TYR 564 H 0.04 0.15 0.17 -0.55 8.29 8.10 1bakA13 TYR 564 HA -0.42 0.15 1.04 -0.75 4.56 4.57 1bakA13 TYR 564 HB2 -0.22 -0.03 0.09 -0.04 3.06 2.86 1bakA13 TYR 564 HB3 -0.12 -0.06 0.15 -0.04 2.98 2.91 1bakA13 TYR 564 HD2 -0.05 0.09 0.04 -0.04 7.15 7.19 1bakA13 TYR 564 HE2 0.08 -0.04 -0.36 -0.04 6.85 6.50 1bakA13 MET 565 H 0.19 0.43 0.40 -0.55 8.47 8.95 1bakA13 MET 565 HA -0.30 0.10 1.01 -0.75 4.52 4.57 1bakA13 MET 565 HB2 -0.76 0.04 -0.02 -0.04 2.15 1.36 1bakA13 MET 565 HB3 -0.87 -0.00 0.14 -0.04 2.03 1.26 1bakA13 MET 565 HG2 -0.76 0.06 -0.42 -0.04 2.63 1.47 1bakA13 MET 565 HG3 -1.26 -0.03 -0.33 -0.04 2.56 0.91 1bakA13 MET 565 HE3 -1.47 0.01 -0.13 -0.04 2.10 0.47 1bakA13 SER 566 H -0.38 0.39 0.31 -0.55 8.46 8.23 1bakA13 SER 566 HA 0.08 0.05 0.97 -0.75 4.49 4.84 1bakA13 SER 566 HB2 0.01 0.15 -0.05 -0.04 3.95 4.02 1bakA13 SER 566 HB3 -0.13 -0.10 -0.26 -0.04 3.93 3.39 1bakA13 LYS 567 H 0.22 0.36 0.30 -0.55 8.42 8.73 1bakA13 LYS 567 HA 0.03 0.13 1.10 -0.75 4.32 4.83 1bakA13 LYS 567 HB2 0.25 -0.02 -0.14 -0.04 1.87 1.92 1bakA13 LYS 567 HB3 0.46 0.03 -0.01 -0.04 1.79 2.23 1bakA13 LYS 567 HG2 0.22 0.04 -0.01 -0.04 1.46 1.67 1bakA13 LYS 567 HG3 0.11 -0.02 -0.05 -0.04 1.46 1.46 1bakA13 LYS 567 HD2 -0.44 0.02 -0.08 -0.04 1.69 1.15 1bakA13 LYS 567 HD3 -0.17 0.02 -0.08 -0.04 1.68 1.41 1bakA13 LYS 567 HE2 -0.34 -0.02 -0.09 -0.04 2.99 2.50 1bakA13 LYS 567 HE3 -0.14 -0.02 -0.10 -0.04 2.99 2.68 1bakA13 MET 568 H 0.12 0.43 0.30 -0.55 8.47 8.78 1bakA13 MET 568 HA 0.16 0.05 0.39 -0.75 4.52 4.37 1bakA13 MET 568 HB2 0.17 -0.05 -0.33 -0.04 2.15 1.89 1bakA13 MET 568 HB3 0.14 -0.02 0.01 -0.04 2.03 2.13 1bakA13 MET 568 HG2 0.17 0.15 0.37 -0.04 2.63 3.28 1bakA13 MET 568 HG3 0.19 -0.26 0.08 -0.04 2.56 2.53 1bakA13 MET 568 HE3 0.11 0.01 -0.01 -0.04 2.10 2.17 1bakA13 GLY 569 H 0.07 0.13 0.03 -0.55 8.43 8.11 1bakA13 GLY 569 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.90 1bakA13 GLY 569 HA3 -0.08 0.12 0.61 -0.51 4.01 4.15 1bakA13 ASN 570 H -0.01 0.30 0.17 -0.55 8.53 8.43 1bakA13 ASN 570 HA -0.05 0.19 0.49 -0.75 4.76 4.64 1bakA13 ASN 570 HB2 0.10 -0.15 -0.00 -0.04 2.88 2.79 1bakA13 ASN 570 HB3 0.06 0.09 0.18 -0.04 2.79 3.08 1bakA13 ASN 570 HD21 0.08 0.06 -0.17 -0.04 7.03 6.96 1bakA13 ASN 570 HD22 0.08 -0.00 -0.10 -0.04 7.74 7.68 1bakA13 PRO 571 HA -0.30 0.13 0.50 -0.51 4.44 4.26 1bakA13 PRO 571 HB2 -1.00 0.04 0.12 -0.04 2.28 1.40 1bakA13 PRO 571 HB3 -0.36 0.04 0.12 -0.04 2.02 1.78 1bakA13 PRO 571 HG2 -0.71 0.05 0.03 -0.04 2.03 1.36 1bakA13 PRO 571 HG3 -0.22 0.06 0.07 -0.04 2.03 1.90 1bakA13 PRO 571 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 1bakA13 PRO 571 HD3 -0.10 0.16 0.21 -0.04 3.65 3.88 1bakA13 PHE 572 H -0.08 -0.01 -0.93 -0.55 8.34 6.77 1bakA13 PHE 572 HA -0.02 0.21 0.74 -0.75 4.62 4.80 1bakA13 PHE 572 HB2 -0.03 -0.04 0.12 -0.04 3.15 3.15 1bakA13 PHE 572 HB3 -0.04 0.04 0.00 -0.04 3.06 3.02 1bakA13 PHE 572 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1bakA13 PHE 572 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1bakA13 PHE 572 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1bakA13 LEU 573 H 0.04 0.24 -0.07 -0.55 8.37 8.03 1bakA13 LEU 573 HA 0.07 0.07 0.66 -0.75 4.35 4.39 1bakA13 LEU 573 HB2 0.03 0.02 0.09 -0.04 1.64 1.75 1bakA13 LEU 573 HB3 0.07 0.03 0.19 -0.04 1.64 1.89 1bakA13 LEU 573 HG 0.16 0.05 -0.02 -0.04 1.64 1.78 1bakA13 LEU 573 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 1bakA13 LEU 573 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1bakA13 THR 574 H -0.05 0.04 0.23 -0.55 8.28 7.95 1bakA13 THR 574 HA -0.14 0.15 0.58 -0.75 4.39 4.22 1bakA13 THR 574 HB -0.02 -0.08 -0.42 -0.04 4.32 3.76 1bakA13 THR 574 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.87 1bakA13 GLN 575 H -0.21 -0.07 0.25 -0.55 8.47 7.89 1bakA13 GLN 575 HA -0.73 0.27 1.00 -0.75 4.36 4.15 1bakA13 GLN 575 HB2 -0.15 0.03 0.09 -0.04 2.15 2.07 1bakA13 GLN 575 HB3 -0.19 0.02 -0.03 -0.04 2.02 1.79 1bakA13 GLN 575 HG2 -0.05 -0.01 0.12 -0.04 2.40 2.42 1bakA13 GLN 575 HG3 -0.01 -0.01 -0.23 -0.04 2.39 2.10 1bakA13 GLN 575 HE21 0.06 -0.05 -0.04 -0.04 6.97 6.89 1bakA13 GLN 575 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 1bakA13 TRP 576 H -0.13 0.30 0.18 -0.55 7.97 7.77 1bakA13 TRP 576 HA 0.02 0.14 0.69 -0.75 4.62 4.72 1bakA13 TRP 576 HB2 -0.00 -0.01 -0.07 -0.04 3.23 3.10 1bakA13 TRP 576 HB3 -0.01 -0.00 -0.06 -0.04 3.23 3.11 1bakA13 TRP 576 HD1 0.01 0.07 -0.06 -0.04 7.22 7.20 1bakA13 TRP 576 HE1 0.00 -0.01 -0.25 -0.04 10.20 9.90 1bakA13 TRP 576 HE3 -0.01 -0.03 -0.08 -0.04 7.59 7.42 1bakA13 TRP 576 HZ2 -0.00 0.01 -0.11 -0.04 7.44 7.30 1bakA13 TRP 576 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.02 1bakA13 TRP 576 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 1bakA13 GLN 577 H 0.22 0.30 0.11 -0.55 8.47 8.55 1bakA13 GLN 577 HA 0.14 0.18 1.04 -0.75 4.36 4.96 1bakA13 GLN 577 HB2 0.14 -0.04 -0.01 -0.04 2.15 2.21 1bakA13 GLN 577 HB3 0.18 0.03 0.05 -0.04 2.02 2.24 1bakA13 GLN 577 HG2 0.12 0.01 0.11 -0.04 2.40 2.60 1bakA13 GLN 577 HG3 0.10 -0.01 -0.02 -0.04 2.39 2.41 1bakA13 GLN 577 HE21 0.09 -0.00 0.01 -0.04 6.97 7.03 1bakA13 GLN 577 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.72 1bakA13 ARG 578 H 0.12 0.18 0.12 -0.55 8.46 8.33 1bakA13 ARG 578 HA 0.06 0.13 0.90 -0.75 4.34 4.67 1bakA13 ARG 578 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.95 1bakA13 ARG 578 HB3 -0.15 0.02 -0.00 -0.04 1.80 1.62 1bakA13 ARG 578 HG2 -0.48 -0.03 -0.08 -0.04 1.67 1.04 1bakA13 ARG 578 HG3 -0.22 0.09 -0.11 -0.04 1.67 1.39 1bakA13 ARG 578 HD2 -0.00 -0.05 -0.22 -0.04 3.22 2.91 1bakA13 ARG 578 HD3 -0.09 0.02 -0.09 -0.04 3.22 3.02 1bakA13 ARG 579 H 0.30 0.46 0.44 -0.55 8.46 9.11 1bakA13 ARG 579 HA 0.41 0.12 0.94 -0.75 4.34 5.06 1bakA13 ARG 579 HB2 0.41 -0.05 -0.24 -0.04 1.90 1.99 1bakA13 ARG 579 HB3 0.25 0.14 -0.47 -0.04 1.80 1.68 1bakA13 ARG 579 HG2 0.25 -0.16 -0.99 -0.04 1.67 0.73 1bakA13 ARG 579 HG3 0.28 0.02 -0.24 -0.04 1.67 1.68 1bakA13 ARG 579 HD2 0.17 -0.02 0.01 -0.04 3.22 3.34 1bakA13 ARG 579 HD3 0.15 -0.02 -0.12 -0.04 3.22 3.19 1bakA13 TYR 580 H 0.28 0.49 0.44 -0.55 8.29 8.95 1bakA13 TYR 580 HA 0.13 -0.07 0.88 -0.75 4.56 4.74 1bakA13 TYR 580 HB2 -0.07 -0.01 0.17 -0.04 3.06 3.10 1bakA13 TYR 580 HB3 0.12 0.00 0.10 -0.04 2.98 3.17 1bakA13 TYR 580 HD2 -0.02 0.06 -0.04 -0.04 7.15 7.12 1bakA13 TYR 580 HE2 -0.09 -0.04 -0.02 -0.04 6.85 6.65 1bakA13 PHE 581 H 0.20 0.25 0.41 -0.55 8.34 8.65 1bakA13 PHE 581 HA 0.33 0.34 1.09 -0.75 4.62 5.63 1bakA13 PHE 581 HB2 -0.41 -0.11 0.04 -0.04 3.15 2.63 1bakA13 PHE 581 HB3 -0.55 -0.04 -0.04 -0.04 3.06 2.39 1bakA13 PHE 581 HD2 0.00 -0.00 -0.31 -0.04 7.28 6.93 1bakA13 PHE 581 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.12 1bakA13 PHE 581 HZ -0.26 -0.01 -0.14 -0.04 7.32 6.87 1bakA13 TYR 582 H 0.58 0.38 0.17 -0.55 8.29 8.87 1bakA13 TYR 582 HA 0.86 0.06 0.74 -0.75 4.56 5.47 1bakA13 TYR 582 HB2 0.28 -0.01 0.02 -0.04 3.06 3.31 1bakA13 TYR 582 HB3 0.44 -0.06 0.04 -0.04 2.98 3.36 1bakA13 TYR 582 HD2 0.43 -0.04 -0.31 -0.04 7.15 7.19 1bakA13 TYR 582 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1bakA13 LEU 583 H 0.41 0.44 0.24 -0.55 8.37 8.91 1bakA13 LEU 583 HA 0.53 0.13 0.80 -0.75 4.35 5.06 1bakA13 LEU 583 HB2 0.75 -0.04 0.06 -0.04 1.64 2.38 1bakA13 LEU 583 HB3 -0.66 0.05 0.23 -0.04 1.64 1.21 1bakA13 LEU 583 HG 0.13 0.22 -0.12 -0.04 1.64 1.82 1bakA13 LEU 583 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.89 1bakA13 LEU 583 HD23 -0.20 -0.08 -0.03 -0.04 0.89 0.54 1bakA13 PHE 584 H 0.46 0.48 0.21 -0.55 8.34 8.93 1bakA13 PHE 584 HA 0.09 0.04 0.86 -0.75 4.62 4.86 1bakA13 PHE 584 HB2 0.15 0.14 -0.27 -0.04 3.15 3.12 1bakA13 PHE 584 HB3 0.09 -0.33 0.10 -0.04 3.06 2.87 1bakA13 PHE 584 HD2 0.16 0.00 -0.26 -0.04 7.28 7.14 1bakA13 PHE 584 HE2 0.14 0.04 -0.10 -0.04 7.38 7.42 1bakA13 PHE 584 HZ 0.02 0.03 -0.09 -0.04 7.32 7.24 1bakA13 PRO 585 HA 0.05 0.15 0.51 -0.51 4.44 4.65 1bakA13 PRO 585 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 1bakA13 PRO 585 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1bakA13 PRO 585 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 1bakA13 PRO 585 HG3 -0.07 0.36 0.13 -0.04 2.03 2.41 1bakA13 PRO 585 HD2 0.30 0.02 0.14 -0.04 3.68 4.09 1bakA13 PRO 585 HD3 -0.30 0.11 0.19 -0.04 3.65 3.61 1bakA13 ASN 586 H 0.25 -0.15 -0.57 -0.55 8.53 7.51 1bakA13 ASN 586 HA 0.12 0.16 0.52 -0.75 4.76 4.81 1bakA13 ASN 586 HB2 0.12 -0.02 -0.04 -0.04 2.88 2.90 1bakA13 ASN 586 HB3 0.08 -0.06 0.01 -0.04 2.79 2.78 1bakA13 ASN 586 HD21 0.10 0.03 -0.31 -0.04 7.03 6.81 1bakA13 ASN 586 HD22 0.04 -0.02 -0.21 -0.04 7.74 7.50 1bakA13 ARG 587 H 0.26 -0.02 0.07 -0.55 8.46 8.22 1bakA13 ARG 587 HA 0.07 0.21 0.79 -0.75 4.34 4.66 1bakA13 ARG 587 HB2 -0.39 -0.03 0.03 -0.04 1.90 1.47 1bakA13 ARG 587 HB3 -0.13 0.07 0.10 -0.04 1.80 1.80 1bakA13 ARG 587 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 1bakA13 ARG 587 HG3 0.22 -0.06 0.07 -0.04 1.67 1.85 1bakA13 ARG 587 HD2 -0.01 0.08 -0.02 -0.04 3.22 3.23 1bakA13 ARG 587 HD3 -0.46 -0.01 -0.03 -0.04 3.22 2.68 1bakA13 LEU 588 H 0.02 0.23 0.12 -0.55 8.37 8.19 1bakA13 LEU 588 HA 0.30 0.36 0.65 -0.75 4.35 4.91 1bakA13 LEU 588 HB2 0.33 -0.01 0.28 -0.04 1.64 2.20 1bakA13 LEU 588 HB3 0.20 0.04 -0.55 -0.04 1.64 1.29 1bakA13 LEU 588 HG 0.16 -0.09 -0.11 -0.04 1.64 1.55 1bakA13 LEU 588 HD13 0.28 0.02 -0.29 -0.04 0.93 0.89 1bakA13 LEU 588 HD23 0.17 0.01 -0.11 -0.04 0.89 0.91 1bakA13 GLU 589 H 0.22 0.27 0.29 -0.55 8.60 8.83 1bakA13 GLU 589 HA 0.06 0.25 1.09 -0.75 4.29 4.93 1bakA13 GLU 589 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1bakA13 GLU 589 HB3 -0.07 0.04 -0.03 -0.04 1.99 1.89 1bakA13 GLU 589 HG2 -0.17 0.04 -0.02 -0.04 2.34 2.16 1bakA13 GLU 589 HG3 -0.11 -0.06 -0.01 -0.04 2.34 2.12 1bakA13 TRP 590 H -0.37 0.51 0.17 -0.55 7.97 7.73 1bakA13 TRP 590 HA -0.64 0.24 0.88 -0.75 4.62 4.34 1bakA13 TRP 590 HB2 -0.90 -0.04 -0.02 -0.04 3.23 2.23 1bakA13 TRP 590 HB3 -2.60 -0.03 -0.12 -0.04 3.23 0.44 1bakA13 TRP 590 HD1 -0.26 0.01 -0.22 -0.04 7.22 6.72 1bakA13 TRP 590 HE1 -0.13 -0.07 -0.21 -0.04 10.20 9.74 1bakA13 TRP 590 HE3 0.08 -0.01 -0.06 -0.04 7.59 7.56 1bakA13 TRP 590 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.33 1bakA13 TRP 590 HZ3 0.19 -0.01 -0.06 -0.04 7.13 7.20 1bakA13 TRP 590 HH2 0.24 0.01 -0.04 -0.04 7.19 7.36 1bakA13 ARG 591 H 0.04 0.52 0.22 -0.55 8.46 8.69 1bakA13 ARG 591 HA -0.13 0.18 0.98 -0.75 4.34 4.62 1bakA13 ARG 591 HB2 -0.06 0.06 -0.04 -0.04 1.90 1.82 1bakA13 ARG 591 HB3 -0.10 -0.01 0.05 -0.04 1.80 1.70 1bakA13 ARG 591 HG2 -0.30 -0.14 -0.63 -0.04 1.67 0.56 1bakA13 ARG 591 HG3 -0.17 -0.03 -0.12 -0.04 1.67 1.30 1bakA13 ARG 591 HD2 -0.18 0.02 -0.09 -0.04 3.22 2.93 1bakA13 ARG 591 HD3 -0.35 0.01 -0.10 -0.04 3.22 2.74 1bakA13 GLY 592 H 0.00 0.16 0.11 -0.55 8.43 8.15 1bakA13 GLY 592 HA2 0.15 -0.03 0.82 -0.51 4.01 4.44 1bakA13 GLY 592 HA3 0.08 0.02 0.47 -0.51 4.01 4.07 1bakA13 GLU 593 H 0.06 0.07 0.17 -0.55 8.60 8.35 1bakA13 GLU 593 HA 0.00 0.11 0.60 -0.75 4.29 4.25 1bakA13 GLU 593 HB2 0.02 -0.11 0.21 -0.04 2.09 2.17 1bakA13 GLU 593 HB3 0.04 -0.02 0.13 -0.04 1.99 2.11 1bakA13 GLU 593 HG2 0.04 -0.01 0.07 -0.04 2.34 2.40 1bakA13 GLU 593 HG3 0.07 -0.05 0.14 -0.04 2.34 2.46 1bakA13 GLY 594 H -0.01 0.02 0.14 -0.55 8.43 8.04 1bakA13 GLY 594 HA2 -0.03 -0.05 0.36 -0.51 4.01 3.78 1bakA13 GLY 594 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.81 1bakA13 GLU 595 H -0.04 -0.01 0.12 -0.55 8.60 8.13 1bakA13 GLU 595 HA -0.04 -0.04 0.43 -0.75 4.29 3.89 1bakA13 GLU 595 HB2 -0.02 -0.09 -0.14 -0.04 2.09 1.79 1bakA13 GLU 595 HB3 -0.02 0.25 0.17 -0.04 1.99 2.36 1bakA13 GLU 595 HG2 -0.03 -0.08 0.10 -0.04 2.34 2.29 1bakA13 GLU 595 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1bakA13 ALA 596 H -0.05 0.23 0.21 -0.55 8.40 8.24 1bakA13 ALA 596 HA -0.05 0.03 0.37 -0.75 4.34 3.94 1bakA13 ALA 596 HB3 -0.08 0.04 -0.13 -0.04 1.41 1.20 1bakA13 PRO 597 HA -0.08 0.11 0.51 -0.51 4.44 4.47 1bakA13 PRO 597 HB2 -0.11 0.06 0.09 -0.04 2.28 2.28 1bakA13 PRO 597 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1bakA13 PRO 597 HG2 -0.14 0.08 -0.02 -0.04 2.03 1.91 1bakA13 PRO 597 HG3 -0.06 0.04 0.06 -0.04 2.03 2.03 1bakA13 PRO 597 HD2 -0.11 0.10 0.17 -0.04 3.68 3.79 1bakA13 PRO 597 HD3 -0.06 0.12 0.19 -0.04 3.65 3.86 1bakA13 GLN 598 H -0.11 0.13 0.14 -0.55 8.47 8.08 1bakA13 GLN 598 HA -0.16 0.14 0.73 -0.75 4.36 4.31 1bakA13 GLN 598 HB2 -0.08 -0.01 0.19 -0.04 2.15 2.21 1bakA13 GLN 598 HB3 -0.09 0.02 0.03 -0.04 2.02 1.93 1bakA13 GLN 598 HG2 -0.09 0.06 -0.04 -0.04 2.40 2.28 1bakA13 GLN 598 HG3 -0.07 -0.01 0.02 -0.04 2.39 2.29 1bakA13 GLN 598 HE21 -0.04 -0.02 0.03 -0.04 6.97 6.90 1bakA13 GLN 598 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1bakA13 SER 599 H -0.32 0.20 -0.01 -0.55 8.46 7.79 1bakA13 SER 599 HA -0.39 0.14 0.66 -0.75 4.49 4.15 1bakA13 SER 599 HB2 -1.27 0.08 0.12 -0.04 3.95 2.84 1bakA13 SER 599 HB3 -2.90 -0.01 0.11 -0.04 3.93 1.08 1bakA13 LEU 600 H -0.11 0.25 -0.02 -0.55 8.37 7.94 1bakA13 LEU 600 HA 0.00 0.24 0.93 -0.75 4.35 4.77 1bakA13 LEU 600 HB2 -0.09 0.02 -0.01 -0.04 1.64 1.52 1bakA13 LEU 600 HB3 -0.15 -0.01 -0.13 -0.04 1.64 1.31 1bakA13 LEU 600 HG -0.07 0.01 0.15 -0.04 1.64 1.68 1bakA13 LEU 600 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 1bakA13 LEU 600 HD23 -0.13 -0.04 -0.04 -0.04 0.89 0.64 1bakA13 LEU 601 H 0.16 0.53 0.20 -0.55 8.37 8.71 1bakA13 LEU 601 HA 0.05 0.18 0.86 -0.75 4.35 4.69 1bakA13 LEU 601 HB2 0.16 -0.00 -0.05 -0.04 1.64 1.71 1bakA13 LEU 601 HB3 0.05 0.06 0.12 -0.04 1.64 1.83 1bakA13 LEU 601 HG 0.06 -0.01 -0.03 -0.04 1.64 1.62 1bakA13 LEU 601 HD13 0.03 -0.03 0.07 -0.04 0.93 0.96 1bakA13 LEU 601 HD23 0.10 0.02 -0.25 -0.04 0.89 0.72 1bakA13 THR 602 H 0.04 0.06 0.10 -0.55 8.28 7.93 1bakA13 THR 602 HA 0.08 0.16 1.12 -0.75 4.39 5.00 1bakA13 THR 602 HB 0.05 -0.12 0.16 -0.04 4.32 4.37 1bakA13 THR 602 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.97 1bakA13 MET 603 H 0.10 0.32 0.21 -0.55 8.47 8.55 1bakA13 MET 603 HA 0.07 0.09 0.88 -0.75 4.52 4.81 1bakA13 MET 603 HB2 0.39 -0.01 -0.24 -0.04 2.15 2.25 1bakA13 MET 603 HB3 0.36 0.01 -0.13 -0.04 2.03 2.23 1bakA13 MET 603 HG2 0.18 -0.06 -0.26 -0.04 2.63 2.44 1bakA13 MET 603 HG3 0.13 -0.03 0.14 -0.04 2.56 2.77 1bakA13 MET 603 HE3 0.08 -0.03 0.17 -0.04 2.10 2.28 1bakA13 GLU 604 H 0.02 0.08 -0.24 -0.55 8.60 7.91 1bakA13 GLU 604 HA 0.04 0.33 0.95 -0.75 4.29 4.86 1bakA13 GLU 604 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1bakA13 GLU 604 HB3 0.05 0.03 -0.01 -0.04 1.99 2.02 1bakA13 GLU 604 HG2 0.02 -0.14 0.04 -0.04 2.34 2.22 1bakA13 GLU 604 HG3 0.02 0.03 0.14 -0.04 2.34 2.48 1bakA13 GLU 605 H -0.09 0.10 -0.20 -0.55 8.60 7.86 1bakA13 GLU 605 HA -0.03 0.21 0.53 -0.75 4.29 4.25 1bakA13 GLU 605 HB2 -0.05 -0.13 -0.07 -0.04 2.09 1.79 1bakA13 GLU 605 HB3 -0.02 0.17 -0.04 -0.04 1.99 2.06 1bakA13 GLU 605 HG2 -0.08 -0.17 -0.32 -0.04 2.34 1.74 1bakA13 GLU 605 HG3 -0.15 -0.05 -0.03 -0.04 2.34 2.07 1bakA13 ILE 606 H -0.29 0.09 0.04 -0.55 8.25 7.54 1bakA13 ILE 606 HA -0.19 -0.06 0.51 -0.75 4.18 3.68 1bakA13 ILE 606 HB -1.12 0.00 0.03 -0.04 1.89 0.75 1bakA13 ILE 606 HG12 -0.52 0.02 -0.11 -0.04 1.49 0.84 1bakA13 ILE 606 HG13 -0.38 -0.05 -0.04 -0.04 1.21 0.69 1bakA13 ILE 606 HG23 -0.00 -0.00 -0.25 -0.04 0.93 0.64 1bakA13 ILE 606 HD13 -1.17 0.02 -0.03 -0.04 0.88 -0.34 1bakA13 GLN 607 H -0.04 0.44 0.33 -0.55 8.47 8.65 1bakA13 GLN 607 HA 0.01 0.26 0.78 -0.75 4.36 4.65 1bakA13 GLN 607 HB2 -0.00 -0.14 -0.50 -0.04 2.15 1.46 1bakA13 GLN 607 HB3 0.01 0.01 -0.18 -0.04 2.02 1.82 1bakA13 GLN 607 HG2 0.01 0.09 0.07 -0.04 2.40 2.53 1bakA13 GLN 607 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 1bakA13 GLN 607 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1bakA13 GLN 607 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1bakA13 SER 608 H 0.03 0.33 0.11 -0.55 8.46 8.39 1bakA13 SER 608 HA 0.10 0.10 0.38 -0.75 4.49 4.31 1bakA13 SER 608 HB2 0.03 -0.10 -0.22 -0.04 3.95 3.63 1bakA13 SER 608 HB3 0.04 -0.01 -0.12 -0.04 3.93 3.80 1bakA13 VAL 609 H 0.12 0.22 0.12 -0.55 8.24 8.15 1bakA13 VAL 609 HA 0.11 0.13 0.99 -0.75 4.13 4.61 1bakA13 VAL 609 HB 0.37 -0.01 0.00 -0.04 2.12 2.44 1bakA13 VAL 609 HG13 0.03 -0.00 0.10 -0.04 0.97 1.05 1bakA13 VAL 609 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 1bakA13 GLU 610 H 0.05 0.44 0.20 -0.55 8.60 8.74 1bakA13 GLU 610 HA 0.02 0.17 0.69 -0.75 4.29 4.40 1bakA13 GLU 610 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 1bakA13 GLU 610 HB3 0.02 0.09 0.05 -0.04 1.99 2.10 1bakA13 GLU 610 HG2 0.03 0.01 -0.64 -0.04 2.34 1.70 1bakA13 GLU 610 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.11 1bakA13 GLU 611 H 0.00 0.30 0.22 -0.55 8.60 8.58 1bakA13 GLU 611 HA -0.01 -0.09 1.22 -0.75 4.29 4.66 1bakA13 GLU 611 HB2 -0.02 -0.00 -0.03 -0.04 2.09 2.00 1bakA13 GLU 611 HB3 -0.01 -0.00 0.06 -0.04 1.99 1.99 1bakA13 GLU 611 HG2 -0.03 0.25 -0.25 -0.04 2.34 2.27 1bakA13 GLU 611 HG3 -0.04 -0.06 -0.57 -0.04 2.34 1.62 1bakA13 THR 612 H -0.02 0.62 0.40 -0.55 8.28 8.73 1bakA13 THR 612 HA -0.01 0.17 0.84 -0.75 4.39 4.64 1bakA13 THR 612 HB -0.00 0.01 0.04 -0.04 4.32 4.33 1bakA13 THR 612 HG23 -0.01 -0.03 0.06 -0.04 1.22 1.20 1bakA13 GLN 613 H -0.01 0.26 0.19 -0.55 8.47 8.37 1bakA13 GLN 613 HA -0.02 -0.00 0.84 -0.75 4.36 4.41 1bakA13 GLN 613 HB2 -0.01 0.02 -0.10 -0.04 2.15 2.02 1bakA13 GLN 613 HB3 -0.02 0.01 -0.28 -0.04 2.02 1.69 1bakA13 GLN 613 HG2 -0.02 0.13 -0.14 -0.04 2.40 2.33 1bakA13 GLN 613 HG3 -0.02 0.03 -0.78 -0.04 2.39 1.58 1bakA13 GLN 613 HE21 -0.01 0.15 -0.16 -0.04 6.97 6.91 1bakA13 GLN 613 HE22 -0.01 0.00 0.02 -0.04 7.69 7.67 1bakA13 ILE 614 H -0.02 0.05 -0.39 -0.55 8.25 7.34 1bakA13 ILE 614 HA -0.01 0.18 0.73 -0.75 4.18 4.33 1bakA13 ILE 614 HB -0.01 -0.02 -0.18 -0.04 1.89 1.64 1bakA13 ILE 614 HG12 0.01 0.02 -0.02 -0.04 1.49 1.47 1bakA13 ILE 614 HG13 0.00 0.02 0.09 -0.04 1.21 1.28 1bakA13 ILE 614 HG23 0.00 0.04 0.06 -0.04 0.93 0.99 1bakA13 ILE 614 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 1bakA13 LYS 615 H -0.01 0.22 -0.09 -0.55 8.42 7.98 1bakA13 LYS 615 HA -0.01 0.05 0.36 -0.75 4.32 3.97 1bakA13 LYS 615 HB2 -0.00 -0.04 -0.26 -0.04 1.87 1.52 1bakA13 LYS 615 HB3 -0.01 0.20 0.37 -0.04 1.79 2.31 1bakA13 LYS 615 HG2 -0.01 0.00 0.02 -0.04 1.46 1.44 1bakA13 LYS 615 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.47 1bakA13 LYS 615 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 1bakA13 LYS 615 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1bakA13 LYS 615 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1bakA13 LYS 615 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1bakA13 GLU 616 H -0.02 0.03 -0.99 -0.55 8.60 7.07 1bakA13 GLU 616 HA -0.02 0.14 0.55 -0.75 4.29 4.21 1bakA13 GLU 616 HB2 -0.02 0.11 -0.02 -0.04 2.09 2.12 1bakA13 GLU 616 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.90 1bakA13 GLU 616 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.08 1bakA13 GLU 616 HG3 -0.03 -0.03 -0.12 -0.04 2.34 2.12 1bakA13 ARG 617 H -0.03 0.38 0.13 -0.55 8.46 8.39 1bakA13 ARG 617 HA -0.04 0.13 0.66 -0.75 4.34 4.34 1bakA13 ARG 617 HB2 -0.05 0.01 -0.29 -0.04 1.90 1.54 1bakA13 ARG 617 HB3 -0.07 0.07 -0.05 -0.04 1.80 1.70 1bakA13 ARG 617 HG2 -0.06 -0.08 0.01 -0.04 1.67 1.50 1bakA13 ARG 617 HG3 -0.05 0.04 0.05 -0.04 1.67 1.68 1bakA13 ARG 617 HD2 -0.09 0.03 -0.08 -0.04 3.22 3.04 1bakA13 ARG 617 HD3 -0.08 -0.03 -0.07 -0.04 3.22 3.00 1bakA13 LYS 618 H -0.05 0.36 0.16 -0.55 8.42 8.34 1bakA13 LYS 618 HA -0.05 0.24 0.92 -0.75 4.32 4.67 1bakA13 LYS 618 HB2 -0.02 -0.05 -0.53 -0.04 1.87 1.24 1bakA13 LYS 618 HB3 -0.02 0.12 -0.80 -0.04 1.79 1.05 1bakA13 LYS 618 HG2 -0.00 0.01 -0.16 -0.04 1.46 1.26 1bakA13 LYS 618 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.29 1bakA13 LYS 618 HD2 -0.03 0.02 -0.48 -0.04 1.69 1.16 1bakA13 LYS 618 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 1bakA13 LYS 618 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 1bakA13 LYS 618 HE3 0.03 -0.02 -0.13 -0.04 2.99 2.83 1bakA13 CYS 619 H -0.04 0.32 0.20 -0.55 8.50 8.43 1bakA13 CYS 619 HA -0.09 0.11 0.58 -0.75 4.58 4.42 1bakA13 CYS 619 HB2 -0.08 0.13 -0.21 -0.04 2.97 2.77 1bakA13 CYS 619 HB3 -0.03 -0.06 -0.18 -0.04 2.97 2.67 1bakA13 LEU 620 H -0.08 0.40 0.30 -0.55 8.37 8.45 1bakA13 LEU 620 HA -0.03 -0.06 0.95 -0.75 4.35 4.45 1bakA13 LEU 620 HB2 -0.07 -0.11 0.18 -0.04 1.64 1.60 1bakA13 LEU 620 HB3 -0.07 0.08 0.20 -0.04 1.64 1.81 1bakA13 LEU 620 HG -0.01 0.11 -0.00 -0.04 1.64 1.69 1bakA13 LEU 620 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1bakA13 LEU 620 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.79 1bakA13 LEU 621 H -0.00 0.51 0.80 -0.55 8.37 9.13 1bakA13 LEU 621 HA 0.01 0.18 0.94 -0.75 4.35 4.74 1bakA13 LEU 621 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1bakA13 LEU 621 HB3 0.01 -0.07 -0.11 -0.04 1.64 1.43 1bakA13 LEU 621 HG 0.03 -0.03 -0.20 -0.04 1.64 1.40 1bakA13 LEU 621 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1bakA13 LEU 621 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75 1bakA13 LEU 622 H 0.05 0.38 0.27 -0.55 8.37 8.53 1bakA13 LEU 622 HA 0.07 0.08 0.77 -0.75 4.35 4.52 1bakA13 LEU 622 HB2 0.05 0.00 -0.26 -0.04 1.64 1.39 1bakA13 LEU 622 HB3 0.03 -0.06 0.13 -0.04 1.64 1.69 1bakA13 LEU 622 HG 0.14 0.10 0.17 -0.04 1.64 2.01 1bakA13 LEU 622 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1bakA13 LEU 622 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 1bakA13 LYS 623 H 0.04 0.41 0.27 -0.55 8.42 8.59 1bakA13 LYS 623 HA 0.05 0.07 0.92 -0.75 4.32 4.61 1bakA13 LYS 623 HB2 0.02 0.06 0.06 -0.04 1.87 1.96 1bakA13 LYS 623 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 1bakA13 LYS 623 HG2 0.02 -0.10 0.27 -0.04 1.46 1.61 1bakA13 LYS 623 HG3 0.02 0.02 -0.10 -0.04 1.46 1.35 1bakA13 LYS 623 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 1bakA13 LYS 623 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 1bakA13 LYS 623 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1bakA13 LYS 623 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1bakA13 ILE 624 H 0.04 0.50 0.31 -0.55 8.25 8.55 1bakA13 ILE 624 HA -0.07 -0.02 0.97 -0.75 4.18 4.31 1bakA13 ILE 624 HB 0.04 0.09 0.24 -0.04 1.89 2.23 1bakA13 ILE 624 HG12 -0.15 -0.07 -0.10 -0.04 1.49 1.13 1bakA13 ILE 624 HG13 0.01 0.08 -0.17 -0.04 1.21 1.09 1bakA13 ILE 624 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1bakA13 ILE 624 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1bakA13 ARG 625 H -0.04 0.56 -0.12 -0.55 8.46 8.32 1bakA13 ARG 625 HA 0.00 0.08 0.48 -0.75 4.34 4.14 1bakA13 ARG 625 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 1bakA13 ARG 625 HB3 -0.01 0.17 -0.01 -0.04 1.80 1.92 1bakA13 ARG 625 HG2 -0.01 -0.11 -0.10 -0.04 1.67 1.41 1bakA13 ARG 625 HG3 0.00 -0.06 -0.19 -0.04 1.67 1.38 1bakA13 ARG 625 HD2 -0.00 0.13 -0.03 -0.04 3.22 3.28 1bakA13 ARG 625 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.10 1bakA13 GLY 626 H -0.00 -0.12 -0.64 -0.55 8.43 7.12 1bakA13 GLY 626 HA2 0.01 0.21 0.59 -0.51 4.01 4.31 1bakA13 GLY 626 HA3 0.01 -0.01 0.18 -0.51 4.01 3.69 1bakA13 GLY 627 H 0.02 0.13 -0.21 -0.55 8.43 7.81 1bakA13 GLY 627 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 1bakA13 GLY 627 HA3 0.01 0.22 0.80 -0.51 4.01 4.53 1bakA13 LYS 628 H 0.04 0.09 0.12 -0.55 8.42 8.11 1bakA13 LYS 628 HA 0.01 0.15 0.72 -0.75 4.32 4.45 1bakA13 LYS 628 HB2 0.10 -0.09 -0.23 -0.04 1.87 1.62 1bakA13 LYS 628 HB3 0.23 0.02 -0.08 -0.04 1.79 1.92 1bakA13 LYS 628 HG2 0.04 0.01 0.01 -0.04 1.46 1.47 1bakA13 LYS 628 HG3 0.02 0.17 0.19 -0.04 1.46 1.79 1bakA13 LYS 628 HD2 0.06 0.01 -0.05 -0.04 1.69 1.66 1bakA13 LYS 628 HD3 0.06 0.05 -0.24 -0.04 1.68 1.50 1bakA13 LYS 628 HE2 0.10 -0.01 -0.11 -0.04 2.99 2.93 1bakA13 LYS 628 HE3 0.20 -0.05 -0.10 -0.04 2.99 2.99 1bakA13 GLN 629 H -0.04 0.21 0.15 -0.55 8.47 8.25 1bakA13 GLN 629 HA 0.08 0.11 1.10 -0.75 4.36 4.89 1bakA13 GLN 629 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 1bakA13 GLN 629 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 1bakA13 GLN 629 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.33 1bakA13 GLN 629 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.32 1bakA13 GLN 629 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1bakA13 GLN 629 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 1bakA13 PHE 630 H 0.15 0.44 0.23 -0.55 8.34 8.61 1bakA13 PHE 630 HA -0.05 0.19 0.91 -0.75 4.62 4.92 1bakA13 PHE 630 HB2 -0.10 0.18 0.12 -0.04 3.15 3.31 1bakA13 PHE 630 HB3 -0.13 -0.04 -0.05 -0.04 3.06 2.80 1bakA13 PHE 630 HD2 -0.16 -0.03 -0.26 -0.04 7.28 6.79 1bakA13 PHE 630 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.05 1bakA13 PHE 630 HZ 0.06 0.00 -0.07 -0.04 7.32 7.27 1bakA13 ILE 631 H 0.05 0.41 0.23 -0.55 8.25 8.39 1bakA13 ILE 631 HA 0.02 0.29 1.10 -0.75 4.18 4.84 1bakA13 ILE 631 HB 0.00 -0.08 -0.05 -0.04 1.89 1.72 1bakA13 ILE 631 HG12 0.01 -0.06 -0.15 -0.04 1.49 1.24 1bakA13 ILE 631 HG13 -0.00 0.25 -0.12 -0.04 1.21 1.30 1bakA13 ILE 631 HG23 0.03 0.04 -0.08 -0.04 0.93 0.88 1bakA13 ILE 631 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.69 1bakA13 LEU 632 H -0.03 0.45 0.24 -0.55 8.37 8.48 1bakA13 LEU 632 HA -0.05 0.08 1.22 -0.75 4.35 4.84 1bakA13 LEU 632 HB2 -0.35 0.18 0.16 -0.04 1.64 1.59 1bakA13 LEU 632 HB3 -0.13 -0.12 0.09 -0.04 1.64 1.44 1bakA13 LEU 632 HG -0.15 -0.02 0.02 -0.04 1.64 1.45 1bakA13 LEU 632 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.44 1bakA13 LEU 632 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 1bakA13 GLN 633 H -0.13 0.40 0.25 -0.55 8.47 8.45 1bakA13 GLN 633 HA -0.15 0.09 1.08 -0.75 4.36 4.62 1bakA13 GLN 633 HB2 -0.23 0.04 0.18 -0.04 2.15 2.10 1bakA13 GLN 633 HB3 -0.16 0.01 -0.03 -0.04 2.02 1.80 1bakA13 GLN 633 HG2 -0.10 -0.02 -0.08 -0.04 2.40 2.17 1bakA13 GLN 633 HG3 -0.19 -0.03 -0.26 -0.04 2.39 1.87 1bakA13 GLN 633 HE21 -0.71 0.04 -0.12 -0.04 6.97 6.14 1bakA13 GLN 633 HE22 -0.14 -0.02 -0.13 -0.04 7.69 7.36 1bakA13 CYS 634 H -0.19 0.37 0.25 -0.55 8.50 8.39 1bakA13 CYS 634 HA -0.21 0.15 0.67 -0.75 4.58 4.43 1bakA13 CYS 634 HB2 -0.17 -0.10 0.18 -0.04 2.97 2.84 1bakA13 CYS 634 HB3 -0.24 0.10 -0.13 -0.04 2.97 2.65 1bakA13 ASP 635 H -0.16 0.13 0.18 -0.55 8.40 8.00 1bakA13 ASP 635 HA -0.15 0.25 0.81 -0.75 4.63 4.79 1bakA13 ASP 635 HB2 -0.16 -0.02 0.08 -0.04 2.71 2.56 1bakA13 ASP 635 HB3 -0.10 0.00 -0.03 -0.04 2.70 2.53 1bakA13 SER 636 H -0.10 -0.10 0.00 -0.55 8.46 7.71 1bakA13 SER 636 HA -0.05 0.28 0.76 -0.75 4.49 4.73 1bakA13 SER 636 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.97 1bakA13 SER 636 HB3 -0.01 -0.25 0.09 -0.04 3.93 3.72 1bakA13 ASP 637 H -0.02 0.10 0.16 -0.55 8.40 8.09 1bakA13 ASP 637 HA -0.04 0.29 0.87 -0.75 4.63 4.99 1bakA13 ASP 637 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.76 1bakA13 ASP 637 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 1bakA13 PRO 638 HA -0.00 0.17 0.53 -0.51 4.44 4.63 1bakA13 PRO 638 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.29 1bakA13 PRO 638 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1bakA13 PRO 638 HG2 -0.00 0.06 0.11 -0.04 2.03 2.16 1bakA13 PRO 638 HG3 -0.01 0.14 0.10 -0.04 2.03 2.21 1bakA13 PRO 638 HD2 -0.01 -0.14 0.29 -0.04 3.68 3.78 1bakA13 PRO 638 HD3 -0.02 0.24 0.24 -0.04 3.65 4.08 1bakA13 GLU 639 H 0.02 0.10 -0.07 -0.55 8.60 8.10 1bakA13 GLU 639 HA 0.16 0.11 0.26 -0.75 4.29 4.07 1bakA13 GLU 639 HB2 0.01 -0.11 -0.03 -0.04 2.09 1.92 1bakA13 GLU 639 HB3 0.07 0.11 -0.01 -0.04 1.99 2.11 1bakA13 GLU 639 HG2 0.12 0.06 0.06 -0.04 2.34 2.54 1bakA13 GLU 639 HG3 0.03 -0.04 0.09 -0.04 2.34 2.38 1bakA13 LEU 640 H 0.01 0.12 -0.24 -0.55 8.37 7.72 1bakA13 LEU 640 HA 0.10 0.04 0.29 -0.75 4.35 4.02 1bakA13 LEU 640 HB2 -0.06 0.00 -0.02 -0.04 1.64 1.51 1bakA13 LEU 640 HB3 -0.03 0.08 -0.11 -0.04 1.64 1.54 1bakA13 LEU 640 HG -0.15 0.02 -0.13 -0.04 1.64 1.34 1bakA13 LEU 640 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 1bakA13 LEU 640 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.38 1bakA13 VAL 641 H 0.03 0.16 -0.40 -0.55 8.24 7.48 1bakA13 VAL 641 HA 0.01 -0.02 0.35 -0.75 4.13 3.72 1bakA13 VAL 641 HB 0.00 0.04 0.30 -0.04 2.12 2.43 1bakA13 VAL 641 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1bakA13 VAL 641 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.92 1bakA13 GLN 642 H 0.05 0.91 -0.08 -0.55 8.47 8.81 1bakA13 GLN 642 HA -0.04 0.00 0.47 -0.75 4.36 4.04 1bakA13 GLN 642 HB2 -0.02 0.05 0.01 -0.04 2.15 2.14 1bakA13 GLN 642 HB3 -0.17 -0.01 -0.09 -0.04 2.02 1.71 1bakA13 GLN 642 HG2 -0.11 0.02 -0.02 -0.04 2.40 2.25 1bakA13 GLN 642 HG3 -0.08 -0.01 0.04 -0.04 2.39 2.30 1bakA13 GLN 642 HE21 -0.06 0.02 -0.04 -0.04 6.97 6.86 1bakA13 GLN 642 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.55 1bakA13 TRP 643 H 0.26 0.64 -0.02 -0.55 7.97 8.31 1bakA13 TRP 643 HA -0.04 -0.01 0.32 -0.75 4.62 4.13 1bakA13 TRP 643 HB2 -0.07 -0.00 0.13 -0.04 3.23 3.24 1bakA13 TRP 643 HB3 -0.05 -0.02 -0.07 -0.04 3.23 3.05 1bakA13 TRP 643 HD1 -0.07 0.06 -0.48 -0.04 7.22 6.69 1bakA13 TRP 643 HE1 -0.07 -0.03 -0.30 -0.04 10.20 9.76 1bakA13 TRP 643 HE3 0.07 0.04 -0.06 -0.04 7.59 7.60 1bakA13 TRP 643 HZ2 -0.03 -0.12 -0.29 -0.04 7.44 6.96 1bakA13 TRP 643 HZ3 0.27 0.04 -0.14 -0.04 7.13 7.27 1bakA13 TRP 643 HH2 0.16 0.03 -0.29 -0.04 7.19 7.05 1bakA13 LYS 644 H 0.11 1.03 -0.13 -0.55 8.42 8.88 1bakA13 LYS 644 HA 0.01 -0.02 0.42 -0.75 4.32 3.97 1bakA13 LYS 644 HB2 0.02 -0.04 -0.00 -0.04 1.87 1.82 1bakA13 LYS 644 HB3 0.01 0.19 0.16 -0.04 1.79 2.11 1bakA13 LYS 644 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.37 1bakA13 LYS 644 HG3 -0.03 -0.11 -0.18 -0.04 1.46 1.10 1bakA13 LYS 644 HD2 0.01 0.02 -0.15 -0.04 1.69 1.53 1bakA13 LYS 644 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 1bakA13 LYS 644 HE2 0.00 0.01 -0.11 -0.04 2.99 2.84 1bakA13 LYS 644 HE3 0.01 0.05 -0.13 -0.04 2.99 2.88 1bakA13 LYS 645 H -0.02 0.61 0.02 -0.55 8.42 8.48 1bakA13 LYS 645 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 1bakA13 LYS 645 HB2 -0.04 0.08 0.20 -0.04 1.87 2.07 1bakA13 LYS 645 HB3 -0.07 0.08 0.16 -0.04 1.79 1.92 1bakA13 LYS 645 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 1bakA13 LYS 645 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 1bakA13 LYS 645 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.51 1bakA13 LYS 645 HD3 -0.06 0.02 -0.43 -0.04 1.68 1.17 1bakA13 LYS 645 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1bakA13 LYS 645 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1bakA13 GLU 646 H -0.09 0.59 -0.21 -0.55 8.60 8.33 1bakA13 GLU 646 HA -0.09 0.02 0.42 -0.75 4.29 3.88 1bakA13 GLU 646 HB2 -0.17 0.08 0.07 -0.04 2.09 2.02 1bakA13 GLU 646 HB3 -0.13 -0.03 -0.03 -0.04 1.99 1.75 1bakA13 GLU 646 HG2 -0.22 -0.03 -0.14 -0.04 2.34 1.91 1bakA13 GLU 646 HG3 -0.13 -0.01 -0.03 -0.04 2.34 2.13 1bakA13 LEU 647 H -0.08 0.49 -0.21 -0.55 8.37 8.03 1bakA13 LEU 647 HA -0.31 0.01 0.48 -0.75 4.35 3.78 1bakA13 LEU 647 HB2 -0.08 0.05 0.36 -0.04 1.64 1.93 1bakA13 LEU 647 HB3 -0.48 -0.10 0.04 -0.04 1.64 1.06 1bakA13 LEU 647 HG 0.23 0.08 -0.01 -0.04 1.64 1.90 1bakA13 LEU 647 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.93 1bakA13 LEU 647 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.90 1bakA13 ARG 648 H -0.21 0.89 0.17 -0.55 8.46 8.76 1bakA13 ARG 648 HA -0.18 -0.07 0.35 -0.75 4.34 3.69 1bakA13 ARG 648 HB2 -0.08 0.12 0.08 -0.04 1.90 1.97 1bakA13 ARG 648 HB3 -0.06 0.03 0.02 -0.04 1.80 1.75 1bakA13 ARG 648 HG2 0.00 -0.05 0.08 -0.04 1.67 1.66 1bakA13 ARG 648 HG3 -0.01 -0.00 0.09 -0.04 1.67 1.70 1bakA13 ARG 648 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1bakA13 ARG 648 HD3 0.00 -0.01 0.03 -0.04 3.22 3.21 1bakA13 ASP 649 H -0.11 0.49 -0.29 -0.55 8.40 7.94 1bakA13 ASP 649 HA -0.03 -0.05 0.44 -0.75 4.63 4.24 1bakA13 ASP 649 HB2 -0.05 0.07 0.15 -0.04 2.71 2.84 1bakA13 ASP 649 HB3 -0.06 0.16 0.10 -0.04 2.70 2.86 1bakA13 ALA 650 H -0.15 0.50 -0.13 -0.55 8.40 8.08 1bakA13 ALA 650 HA 0.04 -0.03 0.43 -0.75 4.34 4.03 1bakA13 ALA 650 HB3 0.01 0.02 0.21 -0.04 1.41 1.60 1bakA13 TYR 651 H -0.18 0.58 -0.07 -0.55 8.29 8.06 1bakA13 TYR 651 HA 0.03 0.35 0.59 -0.75 4.56 4.78 1bakA13 TYR 651 HB2 0.02 0.07 0.03 -0.04 3.06 3.15 1bakA13 TYR 651 HB3 0.02 0.00 -0.09 -0.04 2.98 2.87 1bakA13 TYR 651 HD2 0.03 -0.00 -0.19 -0.04 7.15 6.95 1bakA13 TYR 651 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1bakA13 ARG 652 H 0.07 0.82 0.06 -0.55 8.46 8.86 1bakA13 ARG 652 HA 0.07 0.01 0.44 -0.75 4.34 4.11 1bakA13 ARG 652 HB2 0.01 0.08 0.26 -0.04 1.90 2.21 1bakA13 ARG 652 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 1bakA13 ARG 652 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 1bakA13 ARG 652 HG3 0.05 -0.01 0.04 -0.04 1.67 1.71 1bakA13 ARG 652 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1bakA13 ARG 652 HD3 -0.00 -0.03 -0.20 -0.04 3.22 2.94 1bakA13 GLU 653 H 0.03 0.87 0.18 -0.55 8.60 9.14 1bakA13 GLU 653 HA 0.02 -0.07 0.36 -0.75 4.29 3.85 1bakA13 GLU 653 HB2 0.03 0.30 0.20 -0.04 2.09 2.58 1bakA13 GLU 653 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.94 1bakA13 GLU 653 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1bakA13 GLU 653 HG3 0.00 -0.06 0.10 -0.04 2.34 2.34 1bakA13 ALA 654 H 0.07 0.52 -0.18 -0.55 8.40 8.27 1bakA13 ALA 654 HA 0.05 -0.05 0.34 -0.75 4.34 3.92 1bakA13 ALA 654 HB3 0.08 0.06 0.17 -0.04 1.41 1.68 1bakA13 GLN 655 H 0.06 0.45 -0.55 -0.55 8.47 7.88 1bakA13 GLN 655 HA 0.03 0.02 0.52 -0.75 4.36 4.17 1bakA13 GLN 655 HB2 0.04 0.21 0.36 -0.04 2.15 2.72 1bakA13 GLN 655 HB3 0.03 -0.11 0.05 -0.04 2.02 1.95 1bakA13 GLN 655 HG2 0.03 -0.09 -0.01 -0.04 2.40 2.29 1bakA13 GLN 655 HG3 0.06 0.37 0.10 -0.04 2.39 2.88 1bakA13 GLN 655 HE21 0.03 0.12 -0.03 -0.04 6.97 7.05 1bakA13 GLN 655 HE22 0.04 -0.02 0.05 -0.04 7.69 7.71 1bakA13 GLN 656 H 0.03 0.59 0.21 -0.55 8.47 8.76 1bakA13 GLN 656 HA 0.02 -0.02 0.39 -0.75 4.36 3.99 1bakA13 GLN 656 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1bakA13 GLN 656 HB3 0.02 -0.05 0.12 -0.04 2.02 2.06 1bakA13 GLN 656 HG2 0.02 0.07 -0.20 -0.04 2.40 2.25 1bakA13 GLN 656 HG3 0.02 0.28 0.10 -0.04 2.39 2.75 1bakA13 GLN 656 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.81 1bakA13 GLN 656 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1bakA13 LEU 657 H 0.02 0.62 -0.75 -0.55 8.37 7.72 1bakA13 LEU 657 HA 0.01 0.04 0.66 -0.75 4.35 4.31 1bakA13 LEU 657 HB2 0.03 0.18 -0.05 -0.04 1.64 1.75 1bakA13 LEU 657 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.52 1bakA13 LEU 657 HG 0.01 -0.05 -0.00 -0.04 1.64 1.55 1bakA13 LEU 657 HD13 0.01 -0.08 -0.15 -0.04 0.93 0.67 1bakA13 LEU 657 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1bakA13 VAL 658 H 0.02 0.53 -0.06 -0.55 8.24 8.18 1bakA13 VAL 658 HA 0.02 0.09 0.92 -0.75 4.13 4.40 1bakA13 VAL 658 HB 0.02 0.12 0.18 -0.04 2.12 2.40 1bakA13 VAL 658 HG13 0.02 0.01 0.09 -0.04 0.97 1.05 1bakA13 VAL 658 HG23 0.02 -0.05 0.15 -0.04 0.95 1.02 1bakA13 GLN 659 H 0.02 0.23 -0.45 -0.55 8.47 7.72 1bakA13 GLN 659 HA 0.01 0.06 0.66 -0.75 4.36 4.34 1bakA13 GLN 659 HB2 0.01 0.07 0.12 -0.04 2.15 2.30 1bakA13 GLN 659 HB3 0.01 -0.02 0.25 -0.04 2.02 2.21 1bakA13 GLN 659 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 1bakA13 GLN 659 HG3 0.02 0.03 -0.12 -0.04 2.39 2.27 1bakA13 GLN 659 HE21 0.01 -0.01 0.07 -0.04 6.97 7.00 1bakA13 GLN 659 HE22 0.01 -0.03 0.03 -0.04 7.69 7.67 1bakA13 ARG 660 H 0.01 0.41 -0.72 -0.55 8.46 7.60 1bakA13 ARG 660 HA 0.01 0.18 0.55 -0.75 4.34 4.32 1bakA13 ARG 660 HB2 0.01 0.06 -0.02 -0.04 1.90 1.91 1bakA13 ARG 660 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1bakA13 ARG 660 HG2 0.01 0.02 0.09 -0.04 1.67 1.75 1bakA13 ARG 660 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1bakA13 ARG 660 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1bakA13 ARG 660 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1bakA13 VAL 661 H 0.01 0.05 -0.60 -0.55 8.24 7.15 1bakA13 VAL 661 HA 0.01 0.07 0.35 -0.75 4.13 3.81 1bakA13 VAL 661 HB 0.01 0.08 0.09 -0.04 2.12 2.26 1bakA13 VAL 661 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 1bakA13 VAL 661 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 1bakA13 PRO 662 HA 0.01 0.19 0.48 -0.51 4.44 4.60 1bakA13 PRO 662 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 1bakA13 PRO 662 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1bakA13 PRO 662 HG2 0.01 -0.16 0.09 -0.04 2.03 1.93 1bakA13 PRO 662 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 1bakA13 PRO 662 HD2 0.01 -0.07 0.13 -0.04 3.68 3.71 1bakA13 PRO 662 HD3 0.01 0.23 0.19 -0.04 3.65 4.03 1bakA13 LYS 663 H 0.01 0.71 -0.27 -0.55 8.42 8.31 1bakA13 LYS 663 HA 0.01 -0.00 0.25 -0.75 4.32 3.82 1bakA13 LYS 663 HB2 0.00 0.00 -0.05 -0.04 1.87 1.79 1bakA13 LYS 663 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 1bakA13 LYS 663 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 1bakA13 LYS 663 HG3 0.00 0.01 0.00 -0.04 1.46 1.44 1bakA13 LYS 663 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1bakA13 LYS 663 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1bakA13 LYS 663 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1bakA13 LYS 663 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1bakA13 MET 664 H 0.01 0.02 -0.27 -0.55 8.47 7.68 1bakA13 MET 664 HA 0.01 -0.11 0.26 -0.75 4.52 3.93 1bakA13 MET 664 HB2 0.00 -0.03 -0.13 -0.04 2.15 1.95 1bakA13 MET 664 HB3 0.00 0.13 0.14 -0.04 2.03 2.27 1bakA13 MET 664 HG2 0.00 -0.03 0.01 -0.04 2.63 2.58 1bakA13 MET 664 HG3 0.01 -0.06 -0.00 -0.04 2.56 2.46 1bakA13 MET 664 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 1bakA13 LYS 665 H 0.01 -0.07 -0.04 -0.55 8.42 7.76 1bakA13 LYS 665 HA 0.00 0.29 0.87 -0.75 4.32 4.73 1bakA13 LYS 665 HB2 0.00 0.25 0.04 -0.04 1.87 2.13 1bakA13 LYS 665 HB3 0.00 -0.08 0.06 -0.04 1.79 1.73 1bakA13 LYS 665 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.36 1bakA13 LYS 665 HG3 0.00 0.06 0.08 -0.04 1.46 1.56 1bakA13 LYS 665 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1bakA13 LYS 665 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1bakA13 LYS 665 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1bakA13 LYS 665 HE3 0.00 0.22 -0.00 -0.04 2.99 3.17 1bakA13 ASN 666 H 0.00 -0.02 0.10 -0.55 8.53 8.07 1bakA13 ASN 666 HA 0.00 0.09 0.39 -0.75 4.76 4.49 1bakA13 ASN 666 HB2 0.01 -0.12 0.08 -0.04 2.88 2.81 1bakA13 ASN 666 HB3 0.00 0.16 -0.07 -0.04 2.79 2.84 1bakA13 ASN 666 HD21 0.00 0.07 0.08 -0.04 7.03 7.14 1bakA13 ASN 666 HD22 0.00 -0.02 0.02 -0.04 7.74 7.71 1bakA13 LYS 667 H 0.00 -0.15 -0.55 -0.55 8.42 7.18 1bakA13 LYS 667 HA 0.00 0.03 0.21 -0.75 4.32 3.81 1bakA13 LYS 667 HB2 0.00 0.18 -0.55 -0.04 1.87 1.46 1bakA13 LYS 667 HB3 0.00 -0.12 -0.01 -0.04 1.79 1.62 1bakA13 LYS 667 HG2 0.00 -0.11 0.02 -0.04 1.46 1.33 1bakA13 LYS 667 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1bakA13 LYS 667 HD2 0.00 0.15 -0.13 -0.04 1.69 1.67 1bakA13 LYS 667 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1bakA13 LYS 667 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1bakA13 LYS 667 HE3 0.00 0.19 0.10 -0.04 2.99 3.24 1bakA13 PRO 668 HA 0.00 0.15 0.46 -0.51 4.44 4.55 1bakA13 PRO 668 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 1bakA13 PRO 668 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1bakA13 PRO 668 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 1bakA13 PRO 668 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 1bakA13 PRO 668 HD2 0.00 0.06 0.18 -0.04 3.68 3.89 1bakA13 PRO 668 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 1bakA13 ARG 669 H 0.00 0.00 -0.03 -0.55 8.46 7.88 1bakA13 ARG 669 HA 0.00 0.16 0.68 -0.75 4.34 4.43 1bakA13 ARG 669 HB2 0.00 -0.06 0.05 -0.04 1.90 1.85 1bakA13 ARG 669 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 1bakA13 ARG 669 HG2 0.00 0.05 -0.11 -0.04 1.67 1.57 1bakA13 ARG 669 HG3 0.00 0.06 -0.06 -0.04 1.67 1.63 1bakA13 ARG 669 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1bakA13 ARG 669 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1bakA13 SER 670 H 0.00 -0.10 -0.10 -0.55 8.46 7.72 1bakA13 SER 670 HA 0.00 0.04 0.14 -0.75 4.49 3.92 1bakA13 SER 670 HB2 0.00 0.21 -0.12 -0.04 3.95 3.99 1bakA13 SER 670 HB3 0.00 -0.06 0.06 -0.04 3.93 3.89