============================================================================= 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 -21.418 -0.264 -7.183 -99.200 -91.000 HIS 11 0.900 -18.224 -10.867 2.905 -99.200 -91.000 TYR 13 0.840 -30.713 -11.627 5.367 -99.200 -91.000 PHE 21 1.000 -44.031 6.979 9.540 -99.200 -91.000 TRP 25 1.040 -38.673 -3.680 14.229 -99.200 -91.000 TRP6 25 1.020 -39.981 -4.594 15.952 -99.200 -91.000 TYR 29 0.840 -26.272 -11.087 1.807 -99.200 -91.000 PHE 30 1.000 -27.948 -3.091 5.394 -99.200 -91.000 TYR 31 0.840 -22.960 -7.614 -0.035 -99.200 -91.000 PHE 33 1.000 -17.006 -3.290 -1.244 -99.200 -91.000 TRP 39 1.040 -28.691 0.404 1.854 -99.200 -91.000 TRP6 39 1.020 -31.012 0.510 2.189 -99.200 -91.000 PHE 79 1.000 -29.069 5.041 8.442 -99.200 -91.000 TRP 92 1.040 -22.213 -7.103 9.242 -99.200 -91.000 TRP6 92 1.020 -22.068 -5.880 7.243 -99.200 -91.000 TYR 100 0.840 -19.495 3.764 10.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bakA12 GLY 552 HA2 -0.02 -0.06 0.15 -0.51 4.01 3.56 1bakA12 GLY 552 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 1bakA12 SER 553 H -0.10 0.29 0.14 -0.55 8.46 8.25 1bakA12 SER 553 HA 0.10 -0.01 0.37 -0.75 4.49 4.19 1bakA12 SER 553 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 1bakA12 SER 553 HB3 0.02 0.25 0.05 -0.04 3.93 4.21 1bakA12 HIS 554 H 0.19 0.14 0.15 -0.55 8.41 8.34 1bakA12 HIS 554 HA -0.04 0.23 0.92 -0.75 4.63 4.99 1bakA12 HIS 554 HB2 -0.05 0.01 -0.01 -0.04 3.26 3.17 1bakA12 HIS 554 HB3 -0.15 -0.02 0.08 -0.04 3.20 3.07 1bakA12 HIS 554 HD2 -0.19 -0.02 -0.05 -0.04 6.97 6.66 1bakA12 HIS 554 HE1 -0.05 0.02 -0.10 -0.04 7.75 7.58 1bakA12 MET 555 H 0.06 0.26 0.16 -0.55 8.47 8.39 1bakA12 MET 555 HA 0.11 0.15 0.55 -0.75 4.52 4.57 1bakA12 MET 555 HB2 0.06 0.01 -0.40 -0.04 2.15 1.78 1bakA12 MET 555 HB3 0.11 -0.00 -0.15 -0.04 2.03 1.95 1bakA12 MET 555 HG2 0.08 -0.10 0.15 -0.04 2.63 2.72 1bakA12 MET 555 HG3 0.06 0.10 0.05 -0.04 2.56 2.73 1bakA12 MET 555 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1bakA12 GLY 556 H 0.13 0.22 0.15 -0.55 8.43 8.39 1bakA12 GLY 556 HA2 0.14 0.07 0.28 -0.51 4.01 3.99 1bakA12 GLY 556 HA3 0.38 0.15 0.76 -0.51 4.01 4.79 1bakA12 LYS 557 H -0.06 -0.02 0.10 -0.55 8.42 7.89 1bakA12 LYS 557 HA 0.01 0.16 0.61 -0.75 4.32 4.34 1bakA12 LYS 557 HB2 0.01 0.02 -0.29 -0.04 1.87 1.57 1bakA12 LYS 557 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.74 1bakA12 LYS 557 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1bakA12 LYS 557 HG3 0.01 0.03 0.14 -0.04 1.46 1.60 1bakA12 LYS 557 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 1bakA12 LYS 557 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1bakA12 LYS 557 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1bakA12 LYS 557 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1bakA12 ASP 558 H -0.11 0.08 0.13 -0.55 8.40 7.95 1bakA12 ASP 558 HA -0.12 0.23 1.02 -0.75 4.63 5.00 1bakA12 ASP 558 HB2 -0.08 -0.06 0.09 -0.04 2.71 2.63 1bakA12 ASP 558 HB3 -0.11 0.08 0.03 -0.04 2.70 2.66 1bakA12 CYS 559 H -0.26 0.15 0.02 -0.55 8.50 7.87 1bakA12 CYS 559 HA -0.61 -0.00 0.52 -0.75 4.58 3.73 1bakA12 CYS 559 HB2 -0.54 -0.03 0.01 -0.04 2.97 2.36 1bakA12 CYS 559 HB3 -0.14 -0.00 -0.01 -0.04 2.97 2.77 1bakA12 ILE 560 H -0.24 0.23 0.32 -0.55 8.25 8.01 1bakA12 ILE 560 HA -0.20 0.08 0.50 -0.75 4.18 3.81 1bakA12 ILE 560 HB -0.18 0.02 0.11 -0.04 1.89 1.80 1bakA12 ILE 560 HG12 -0.11 0.00 0.04 -0.04 1.49 1.38 1bakA12 ILE 560 HG13 -0.13 -0.01 0.10 -0.04 1.21 1.12 1bakA12 ILE 560 HG23 -0.17 -0.00 -0.05 -0.04 0.93 0.67 1bakA12 ILE 560 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.68 1bakA12 MET 561 H -0.35 0.45 0.25 -0.55 8.47 8.27 1bakA12 MET 561 HA -0.61 0.20 0.66 -0.75 4.52 4.01 1bakA12 MET 561 HB2 -0.52 -0.01 -0.25 -0.04 2.15 1.32 1bakA12 MET 561 HB3 -1.24 -0.06 -0.13 -0.04 2.03 0.56 1bakA12 MET 561 HG2 -0.61 -0.06 -0.10 -0.04 2.63 1.82 1bakA12 MET 561 HG3 -0.45 -0.02 0.14 -0.04 2.56 2.20 1bakA12 MET 561 HE3 -0.17 -0.00 0.05 -0.04 2.10 1.93 1bakA12 HIS 562 H -0.41 0.33 0.19 -0.55 8.41 7.97 1bakA12 HIS 562 HA 0.33 0.06 0.64 -0.75 4.63 4.91 1bakA12 HIS 562 HB2 0.68 0.06 0.08 -0.04 3.26 4.04 1bakA12 HIS 562 HB3 0.42 0.05 0.08 -0.04 3.20 3.70 1bakA12 HIS 562 HD2 -0.04 -0.00 -0.17 -0.04 6.97 6.71 1bakA12 HIS 562 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1bakA12 GLY 563 H 0.98 0.60 0.32 -0.55 8.43 9.79 1bakA12 GLY 563 HA2 0.33 0.06 0.35 -0.51 4.01 4.24 1bakA12 GLY 563 HA3 0.47 0.04 0.51 -0.51 4.01 4.53 1bakA12 TYR 564 H 0.11 0.15 0.18 -0.55 8.29 8.18 1bakA12 TYR 564 HA -0.42 0.18 1.03 -0.75 4.56 4.59 1bakA12 TYR 564 HB2 -0.38 -0.00 0.07 -0.04 3.06 2.72 1bakA12 TYR 564 HB3 -0.14 -0.05 0.16 -0.04 2.98 2.91 1bakA12 TYR 564 HD2 -0.10 0.11 -0.05 -0.04 7.15 7.07 1bakA12 TYR 564 HE2 0.02 -0.01 -0.41 -0.04 6.85 6.42 1bakA12 MET 565 H 0.20 0.66 0.42 -0.55 8.47 9.20 1bakA12 MET 565 HA -0.21 -0.05 0.83 -0.75 4.52 4.34 1bakA12 MET 565 HB2 -0.53 0.15 0.03 -0.04 2.15 1.75 1bakA12 MET 565 HB3 -0.50 -0.07 -0.18 -0.04 2.03 1.24 1bakA12 MET 565 HG2 -0.50 -0.08 -0.04 -0.04 2.63 1.97 1bakA12 MET 565 HG3 -0.93 0.09 -0.09 -0.04 2.56 1.60 1bakA12 MET 565 HE3 -1.01 0.02 -0.15 -0.04 2.10 0.92 1bakA12 SER 566 H -0.21 0.14 0.38 -0.55 8.46 8.23 1bakA12 SER 566 HA 0.03 -0.02 0.93 -0.75 4.49 4.68 1bakA12 SER 566 HB2 -0.00 0.11 -0.22 -0.04 3.95 3.80 1bakA12 SER 566 HB3 -0.12 -0.12 0.02 -0.04 3.93 3.67 1bakA12 LYS 567 H 0.05 0.47 0.34 -0.55 8.42 8.72 1bakA12 LYS 567 HA -0.18 -0.08 0.75 -0.75 4.32 4.06 1bakA12 LYS 567 HB2 -0.71 0.09 -0.07 -0.04 1.87 1.14 1bakA12 LYS 567 HB3 -0.25 0.02 -0.10 -0.04 1.79 1.42 1bakA12 LYS 567 HG2 -0.37 0.01 -0.21 -0.04 1.46 0.86 1bakA12 LYS 567 HG3 -0.26 -0.02 0.02 -0.04 1.46 1.16 1bakA12 LYS 567 HD2 -0.59 -0.05 -0.11 -0.04 1.69 0.90 1bakA12 LYS 567 HD3 -0.77 0.00 -0.09 -0.04 1.68 0.77 1bakA12 LYS 567 HE2 -0.52 0.01 -0.12 -0.04 2.99 2.32 1bakA12 LYS 567 HE3 -0.87 0.02 -0.13 -0.04 2.99 1.97 1bakA12 MET 568 H -0.02 0.51 0.32 -0.55 8.47 8.72 1bakA12 MET 568 HA 0.08 0.11 0.52 -0.75 4.52 4.48 1bakA12 MET 568 HB2 0.15 -0.10 0.14 -0.04 2.15 2.31 1bakA12 MET 568 HB3 0.16 0.05 -0.12 -0.04 2.03 2.08 1bakA12 MET 568 HG2 0.12 0.28 -0.05 -0.04 2.63 2.94 1bakA12 MET 568 HG3 0.25 -0.01 -0.07 -0.04 2.56 2.68 1bakA12 MET 568 HE3 -0.04 0.01 -0.22 -0.04 2.10 1.81 1bakA12 GLY 569 H 0.12 0.12 0.03 -0.55 8.43 8.15 1bakA12 GLY 569 HA2 0.07 0.00 0.42 -0.51 4.01 3.99 1bakA12 GLY 569 HA3 0.10 0.10 0.61 -0.51 4.01 4.31 1bakA12 ASN 570 H 0.02 0.29 0.17 -0.55 8.53 8.47 1bakA12 ASN 570 HA -0.05 0.20 0.51 -0.75 4.76 4.67 1bakA12 ASN 570 HB2 0.10 -0.16 0.01 -0.04 2.88 2.80 1bakA12 ASN 570 HB3 0.08 0.10 0.19 -0.04 2.79 3.11 1bakA12 ASN 570 HD21 0.12 0.09 -0.12 -0.04 7.03 7.08 1bakA12 ASN 570 HD22 0.12 -0.00 -0.06 -0.04 7.74 7.75 1bakA12 PRO 571 HA -0.30 0.13 0.50 -0.51 4.44 4.27 1bakA12 PRO 571 HB2 -0.91 0.04 0.13 -0.04 2.28 1.50 1bakA12 PRO 571 HB3 -0.36 0.05 0.13 -0.04 2.02 1.79 1bakA12 PRO 571 HG2 -1.12 0.05 0.03 -0.04 2.03 0.95 1bakA12 PRO 571 HG3 -0.30 0.07 0.08 -0.04 2.03 1.84 1bakA12 PRO 571 HD2 -0.19 0.11 0.17 -0.04 3.68 3.74 1bakA12 PRO 571 HD3 -0.15 0.17 0.22 -0.04 3.65 3.84 1bakA12 PHE 572 H -0.13 -0.00 -0.93 -0.55 8.34 6.72 1bakA12 PHE 572 HA -0.02 0.22 0.78 -0.75 4.62 4.84 1bakA12 PHE 572 HB2 -0.03 -0.05 0.15 -0.04 3.15 3.18 1bakA12 PHE 572 HB3 -0.04 0.03 0.02 -0.04 3.06 3.03 1bakA12 PHE 572 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1bakA12 PHE 572 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 1bakA12 PHE 572 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1bakA12 LEU 573 H 0.04 0.24 -0.08 -0.55 8.37 8.02 1bakA12 LEU 573 HA 0.07 0.08 0.65 -0.75 4.35 4.41 1bakA12 LEU 573 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 1bakA12 LEU 573 HB3 0.08 0.03 0.18 -0.04 1.64 1.89 1bakA12 LEU 573 HG 0.25 0.04 -0.05 -0.04 1.64 1.84 1bakA12 LEU 573 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 1bakA12 LEU 573 HD23 0.17 0.00 -0.06 -0.04 0.89 0.96 1bakA12 THR 574 H -0.13 0.08 0.19 -0.55 8.28 7.87 1bakA12 THR 574 HA -0.48 0.14 0.59 -0.75 4.39 3.89 1bakA12 THR 574 HB -0.09 -0.07 -0.44 -0.04 4.32 3.68 1bakA12 THR 574 HG23 -0.20 -0.00 -0.20 -0.04 1.22 0.77 1bakA12 GLN 575 H -0.23 0.01 0.21 -0.55 8.47 7.91 1bakA12 GLN 575 HA -0.39 0.17 0.69 -0.75 4.36 4.08 1bakA12 GLN 575 HB2 -0.06 0.02 0.03 -0.04 2.15 2.10 1bakA12 GLN 575 HB3 -0.11 0.01 0.07 -0.04 2.02 1.95 1bakA12 GLN 575 HG2 -0.01 0.03 0.17 -0.04 2.40 2.54 1bakA12 GLN 575 HG3 0.03 -0.01 -0.14 -0.04 2.39 2.23 1bakA12 GLN 575 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.96 1bakA12 GLN 575 HE22 0.09 0.04 -0.02 -0.04 7.69 7.76 1bakA12 TRP 576 H -0.01 0.24 0.10 -0.55 7.97 7.75 1bakA12 TRP 576 HA 0.02 0.12 0.70 -0.75 4.62 4.70 1bakA12 TRP 576 HB2 -0.00 0.00 0.03 -0.04 3.23 3.22 1bakA12 TRP 576 HB3 -0.01 -0.04 -0.08 -0.04 3.23 3.06 1bakA12 TRP 576 HD1 0.01 0.04 0.02 -0.04 7.22 7.25 1bakA12 TRP 576 HE1 0.01 -0.05 -0.23 -0.04 10.20 9.88 1bakA12 TRP 576 HE3 -0.00 -0.05 -0.06 -0.04 7.59 7.43 1bakA12 TRP 576 HZ2 0.00 0.00 -0.13 -0.04 7.44 7.27 1bakA12 TRP 576 HZ3 -0.00 -0.03 -0.03 -0.04 7.13 7.03 1bakA12 TRP 576 HH2 0.00 -0.02 -0.04 -0.04 7.19 7.09 1bakA12 GLN 577 H 0.20 0.29 0.07 -0.55 8.47 8.48 1bakA12 GLN 577 HA 0.12 0.16 0.95 -0.75 4.36 4.84 1bakA12 GLN 577 HB2 0.13 -0.04 -0.04 -0.04 2.15 2.16 1bakA12 GLN 577 HB3 0.15 0.08 -0.08 -0.04 2.02 2.12 1bakA12 GLN 577 HG2 0.10 0.00 0.09 -0.04 2.40 2.55 1bakA12 GLN 577 HG3 0.09 0.04 -0.06 -0.04 2.39 2.42 1bakA12 GLN 577 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 1bakA12 GLN 577 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.67 1bakA12 ARG 578 H 0.08 0.16 0.13 -0.55 8.46 8.27 1bakA12 ARG 578 HA 0.06 0.03 0.72 -0.75 4.34 4.39 1bakA12 ARG 578 HB2 -0.42 0.01 -0.09 -0.04 1.90 1.35 1bakA12 ARG 578 HB3 -0.15 -0.03 0.01 -0.04 1.80 1.59 1bakA12 ARG 578 HG2 0.14 0.02 0.09 -0.04 1.67 1.88 1bakA12 ARG 578 HG3 -0.29 0.01 -0.05 -0.04 1.67 1.29 1bakA12 ARG 578 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1bakA12 ARG 578 HD3 0.05 0.02 0.10 -0.04 3.22 3.35 1bakA12 ARG 579 H 0.31 0.39 0.15 -0.55 8.46 8.75 1bakA12 ARG 579 HA 0.35 0.11 0.87 -0.75 4.34 4.91 1bakA12 ARG 579 HB2 0.50 0.02 -0.05 -0.04 1.90 2.33 1bakA12 ARG 579 HB3 0.15 0.21 -0.01 -0.04 1.80 2.12 1bakA12 ARG 579 HG2 0.23 0.15 -0.65 -0.04 1.67 1.36 1bakA12 ARG 579 HG3 0.32 0.05 -0.27 -0.04 1.67 1.73 1bakA12 ARG 579 HD2 0.27 0.04 -0.17 -0.04 3.22 3.31 1bakA12 ARG 579 HD3 0.08 -0.02 -0.34 -0.04 3.22 2.91 1bakA12 TYR 580 H 0.07 0.46 0.37 -0.55 8.29 8.64 1bakA12 TYR 580 HA 0.02 -0.00 0.95 -0.75 4.56 4.78 1bakA12 TYR 580 HB2 -0.32 -0.05 0.18 -0.04 3.06 2.84 1bakA12 TYR 580 HB3 -0.31 -0.03 0.10 -0.04 2.98 2.70 1bakA12 TYR 580 HD2 -0.40 0.09 -0.01 -0.04 7.15 6.78 1bakA12 TYR 580 HE2 0.14 -0.03 -0.04 -0.04 6.85 6.88 1bakA12 PHE 581 H 0.22 0.30 0.44 -0.55 8.34 8.75 1bakA12 PHE 581 HA 0.03 0.32 1.12 -0.75 4.62 5.34 1bakA12 PHE 581 HB2 -0.61 -0.09 0.06 -0.04 3.15 2.48 1bakA12 PHE 581 HB3 -0.36 -0.02 -0.01 -0.04 3.06 2.64 1bakA12 PHE 581 HD2 -0.06 0.07 -0.20 -0.04 7.28 7.05 1bakA12 PHE 581 HE2 -0.23 -0.03 -0.11 -0.04 7.38 6.97 1bakA12 PHE 581 HZ -0.30 -0.02 -0.13 -0.04 7.32 6.84 1bakA12 TYR 582 H 0.56 0.70 0.33 -0.55 8.29 9.33 1bakA12 TYR 582 HA 0.85 0.08 1.00 -0.75 4.56 5.73 1bakA12 TYR 582 HB2 0.34 -0.21 0.23 -0.04 3.06 3.38 1bakA12 TYR 582 HB3 0.51 0.04 -0.01 -0.04 2.98 3.48 1bakA12 TYR 582 HD2 0.33 -0.05 0.07 -0.04 7.15 7.46 1bakA12 TYR 582 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 1bakA12 LEU 583 H 0.16 0.55 0.27 -0.55 8.37 8.80 1bakA12 LEU 583 HA 0.46 0.15 0.84 -0.75 4.35 5.05 1bakA12 LEU 583 HB2 -0.97 -0.06 0.03 -0.04 1.64 0.60 1bakA12 LEU 583 HB3 -0.36 -0.22 0.24 -0.04 1.64 1.25 1bakA12 LEU 583 HG 0.03 0.09 -0.10 -0.04 1.64 1.61 1bakA12 LEU 583 HD13 0.50 0.00 -0.04 -0.04 0.93 1.35 1bakA12 LEU 583 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.53 1bakA12 PHE 584 H 0.43 0.52 0.45 -0.55 8.34 9.19 1bakA12 PHE 584 HA 0.05 0.05 0.95 -0.75 4.62 4.91 1bakA12 PHE 584 HB2 0.18 0.06 -0.32 -0.04 3.15 3.02 1bakA12 PHE 584 HB3 0.11 -0.26 -0.11 -0.04 3.06 2.75 1bakA12 PHE 584 HD2 0.12 -0.01 -0.15 -0.04 7.28 7.20 1bakA12 PHE 584 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.24 1bakA12 PHE 584 HZ -0.01 0.01 -0.15 -0.04 7.32 7.13 1bakA12 PRO 585 HA 0.05 0.15 0.56 -0.51 4.44 4.69 1bakA12 PRO 585 HB2 0.01 0.03 0.26 -0.04 2.28 2.54 1bakA12 PRO 585 HB3 -0.04 0.07 0.17 -0.04 2.02 2.18 1bakA12 PRO 585 HG2 -0.05 -0.13 0.14 -0.04 2.03 1.95 1bakA12 PRO 585 HG3 -0.15 0.45 0.20 -0.04 2.03 2.49 1bakA12 PRO 585 HD2 -0.18 0.07 0.13 -0.04 3.68 3.65 1bakA12 PRO 585 HD3 -0.38 0.04 0.31 -0.04 3.65 3.58 1bakA12 ASN 586 H 0.17 0.69 0.07 -0.55 8.53 8.91 1bakA12 ASN 586 HA 0.12 0.01 0.33 -0.75 4.76 4.47 1bakA12 ASN 586 HB2 0.16 -0.01 -0.28 -0.04 2.88 2.70 1bakA12 ASN 586 HB3 0.11 -0.05 -0.07 -0.04 2.79 2.74 1bakA12 ASN 586 HD21 0.09 -0.11 0.05 -0.04 7.03 7.01 1bakA12 ASN 586 HD22 0.06 -0.07 0.04 -0.04 7.74 7.74 1bakA12 ARG 587 H 0.28 0.04 -0.23 -0.55 8.46 7.99 1bakA12 ARG 587 HA 0.15 0.32 1.22 -0.75 4.34 5.27 1bakA12 ARG 587 HB2 -0.01 -0.07 -0.02 -0.04 1.90 1.76 1bakA12 ARG 587 HB3 0.04 0.14 0.08 -0.04 1.80 2.02 1bakA12 ARG 587 HG2 0.07 0.07 -0.26 -0.04 1.67 1.51 1bakA12 ARG 587 HG3 0.18 -0.14 -0.22 -0.04 1.67 1.44 1bakA12 ARG 587 HD2 0.10 0.05 -0.04 -0.04 3.22 3.29 1bakA12 ARG 587 HD3 -0.16 0.00 0.02 -0.04 3.22 3.04 1bakA12 LEU 588 H 0.16 0.36 0.21 -0.55 8.37 8.55 1bakA12 LEU 588 HA 0.39 0.13 0.75 -0.75 4.35 4.87 1bakA12 LEU 588 HB2 0.43 0.01 0.31 -0.04 1.64 2.35 1bakA12 LEU 588 HB3 0.30 -0.01 -0.41 -0.04 1.64 1.48 1bakA12 LEU 588 HG 0.31 -0.12 -0.09 -0.04 1.64 1.69 1bakA12 LEU 588 HD13 0.51 0.03 -0.19 -0.04 0.93 1.24 1bakA12 LEU 588 HD23 0.24 -0.01 -0.11 -0.04 0.89 0.97 1bakA12 GLU 589 H 0.41 0.18 0.32 -0.55 8.60 8.97 1bakA12 GLU 589 HA 0.17 0.32 1.02 -0.75 4.29 5.04 1bakA12 GLU 589 HB2 0.41 -0.06 0.12 -0.04 2.09 2.52 1bakA12 GLU 589 HB3 0.27 0.02 -0.04 -0.04 1.99 2.19 1bakA12 GLU 589 HG2 0.06 0.04 -0.00 -0.04 2.34 2.39 1bakA12 GLU 589 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.36 1bakA12 TRP 590 H -0.19 0.40 0.20 -0.55 7.97 7.84 1bakA12 TRP 590 HA -0.81 0.29 0.85 -0.75 4.62 4.20 1bakA12 TRP 590 HB2 -2.69 -0.01 -0.00 -0.04 3.23 0.49 1bakA12 TRP 590 HB3 -0.95 0.01 -0.23 -0.04 3.23 2.01 1bakA12 TRP 590 HD1 -0.06 0.10 -0.17 -0.04 7.22 7.05 1bakA12 TRP 590 HE1 0.01 -0.06 -0.10 -0.04 10.20 10.00 1bakA12 TRP 590 HE3 -0.30 0.02 -0.18 -0.04 7.59 7.09 1bakA12 TRP 590 HZ2 0.05 0.02 0.01 -0.04 7.44 7.48 1bakA12 TRP 590 HZ3 0.04 -0.00 -0.08 -0.04 7.13 7.05 1bakA12 TRP 590 HH2 0.06 -0.01 -0.03 -0.04 7.19 7.17 1bakA12 ARG 591 H -0.29 0.57 0.30 -0.55 8.46 8.48 1bakA12 ARG 591 HA -0.48 0.22 0.82 -0.75 4.34 4.15 1bakA12 ARG 591 HB2 -0.19 -0.03 -0.00 -0.04 1.90 1.63 1bakA12 ARG 591 HB3 -0.21 -0.03 0.14 -0.04 1.80 1.66 1bakA12 ARG 591 HG2 -0.47 0.06 -0.65 -0.04 1.67 0.57 1bakA12 ARG 591 HG3 -0.20 -0.04 -0.12 -0.04 1.67 1.27 1bakA12 ARG 591 HD2 -0.25 -0.00 -0.01 -0.04 3.22 2.91 1bakA12 ARG 591 HD3 -0.49 0.06 -0.05 -0.04 3.22 2.70 1bakA12 GLY 592 H -0.15 0.31 0.10 -0.55 8.43 8.15 1bakA12 GLY 592 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 1bakA12 GLY 592 HA3 0.00 0.02 0.59 -0.51 4.01 4.11 1bakA12 GLU 593 H 0.03 0.10 0.14 -0.55 8.60 8.32 1bakA12 GLU 593 HA -0.01 0.16 0.55 -0.75 4.29 4.23 1bakA12 GLU 593 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1bakA12 GLU 593 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1bakA12 GLU 593 HG2 0.07 -0.00 0.12 -0.04 2.34 2.49 1bakA12 GLU 593 HG3 0.05 0.01 -0.01 -0.04 2.34 2.36 1bakA12 GLY 594 H -0.00 0.10 0.16 -0.55 8.43 8.14 1bakA12 GLY 594 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 1bakA12 GLY 594 HA3 -0.00 0.09 0.62 -0.51 4.01 4.21 1bakA12 GLU 595 H -0.03 0.32 0.24 -0.55 8.60 8.59 1bakA12 GLU 595 HA -0.06 0.12 0.41 -0.75 4.29 4.00 1bakA12 GLU 595 HB2 -0.02 0.02 -0.37 -0.04 2.09 1.67 1bakA12 GLU 595 HB3 -0.03 -0.03 -0.10 -0.04 1.99 1.80 1bakA12 GLU 595 HG2 -0.05 -0.04 0.19 -0.04 2.34 2.40 1bakA12 GLU 595 HG3 -0.03 0.03 0.10 -0.04 2.34 2.40 1bakA12 ALA 596 H -0.08 0.32 0.17 -0.55 8.40 8.27 1bakA12 ALA 596 HA -0.05 0.05 0.38 -0.75 4.34 3.96 1bakA12 ALA 596 HB3 -0.18 0.02 -0.22 -0.04 1.41 0.99 1bakA12 PRO 597 HA -0.04 0.11 0.57 -0.51 4.44 4.57 1bakA12 PRO 597 HB2 -0.01 0.01 0.19 -0.04 2.28 2.43 1bakA12 PRO 597 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 1bakA12 PRO 597 HG2 0.01 0.06 0.17 -0.04 2.03 2.23 1bakA12 PRO 597 HG3 0.00 0.04 0.11 -0.04 2.03 2.15 1bakA12 PRO 597 HD2 -0.04 0.18 0.14 -0.04 3.68 3.93 1bakA12 PRO 597 HD3 -0.02 0.10 0.18 -0.04 3.65 3.87 1bakA12 GLN 598 H -0.02 0.16 0.16 -0.55 8.47 8.22 1bakA12 GLN 598 HA -0.08 0.21 0.98 -0.75 4.36 4.72 1bakA12 GLN 598 HB2 0.01 -0.01 0.14 -0.04 2.15 2.24 1bakA12 GLN 598 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1bakA12 GLN 598 HG2 -0.03 0.05 0.01 -0.04 2.40 2.39 1bakA12 GLN 598 HG3 -0.03 0.08 -0.14 -0.04 2.39 2.26 1bakA12 GLN 598 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.95 1bakA12 GLN 598 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 1bakA12 SER 599 H -0.15 0.17 0.02 -0.55 8.46 7.95 1bakA12 SER 599 HA 0.04 0.20 0.84 -0.75 4.49 4.81 1bakA12 SER 599 HB2 -0.81 -0.10 0.12 -0.04 3.95 3.12 1bakA12 SER 599 HB3 -2.85 0.16 0.27 -0.04 3.93 1.47 1bakA12 LEU 600 H 0.09 0.22 -0.08 -0.55 8.37 8.05 1bakA12 LEU 600 HA 0.21 0.43 1.00 -0.75 4.35 5.23 1bakA12 LEU 600 HB2 -0.03 0.01 -0.00 -0.04 1.64 1.58 1bakA12 LEU 600 HB3 0.00 -0.03 -0.11 -0.04 1.64 1.46 1bakA12 LEU 600 HG -0.06 0.03 0.16 -0.04 1.64 1.73 1bakA12 LEU 600 HD13 -0.51 0.01 -0.04 -0.04 0.93 0.35 1bakA12 LEU 600 HD23 -0.07 -0.07 -0.02 -0.04 0.89 0.69 1bakA12 LEU 601 H 0.22 0.41 0.24 -0.55 8.37 8.69 1bakA12 LEU 601 HA 0.11 0.21 0.94 -0.75 4.35 4.86 1bakA12 LEU 601 HB2 0.19 -0.02 -0.03 -0.04 1.64 1.74 1bakA12 LEU 601 HB3 0.14 0.13 0.06 -0.04 1.64 1.93 1bakA12 LEU 601 HG 0.10 -0.10 0.14 -0.04 1.64 1.74 1bakA12 LEU 601 HD13 0.14 0.02 -0.04 -0.04 0.93 1.00 1bakA12 LEU 601 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 1bakA12 THR 602 H 0.10 0.06 0.15 -0.55 8.28 8.04 1bakA12 THR 602 HA 0.13 0.35 1.17 -0.75 4.39 5.28 1bakA12 THR 602 HB 0.08 -0.19 0.17 -0.04 4.32 4.33 1bakA12 THR 602 HG23 0.07 0.05 -0.01 -0.04 1.22 1.29 1bakA12 MET 603 H 0.14 0.36 0.20 -0.55 8.47 8.62 1bakA12 MET 603 HA 0.26 0.12 0.84 -0.75 4.52 4.99 1bakA12 MET 603 HB2 0.37 -0.01 -0.13 -0.04 2.15 2.34 1bakA12 MET 603 HB3 0.31 0.05 -0.18 -0.04 2.03 2.17 1bakA12 MET 603 HG2 0.17 -0.31 -0.10 -0.04 2.63 2.35 1bakA12 MET 603 HG3 0.15 0.06 0.02 -0.04 2.56 2.75 1bakA12 MET 603 HE3 0.08 0.01 -0.28 -0.04 2.10 1.88 1bakA12 GLU 604 H 0.07 0.09 -0.14 -0.55 8.60 8.08 1bakA12 GLU 604 HA 0.07 0.34 0.96 -0.75 4.29 4.90 1bakA12 GLU 604 HB2 0.04 0.11 0.11 -0.04 2.09 2.31 1bakA12 GLU 604 HB3 0.07 0.02 -0.01 -0.04 1.99 2.02 1bakA12 GLU 604 HG2 0.05 -0.14 0.08 -0.04 2.34 2.29 1bakA12 GLU 604 HG3 0.03 0.03 0.15 -0.04 2.34 2.52 1bakA12 GLU 605 H -0.07 0.09 -0.21 -0.55 8.60 7.86 1bakA12 GLU 605 HA -0.03 0.22 0.54 -0.75 4.29 4.27 1bakA12 GLU 605 HB2 -0.04 -0.14 -0.07 -0.04 2.09 1.79 1bakA12 GLU 605 HB3 -0.01 0.18 -0.03 -0.04 1.99 2.09 1bakA12 GLU 605 HG2 -0.02 -0.19 -0.38 -0.04 2.34 1.70 1bakA12 GLU 605 HG3 -0.10 -0.05 -0.05 -0.04 2.34 2.10 1bakA12 ILE 606 H -0.32 0.08 0.03 -0.55 8.25 7.49 1bakA12 ILE 606 HA -0.20 -0.05 0.50 -0.75 4.18 3.68 1bakA12 ILE 606 HB -1.59 -0.01 0.04 -0.04 1.89 0.29 1bakA12 ILE 606 HG12 -0.51 0.01 -0.12 -0.04 1.49 0.82 1bakA12 ILE 606 HG13 -0.29 -0.01 -0.10 -0.04 1.21 0.77 1bakA12 ILE 606 HG23 -0.05 -0.00 -0.28 -0.04 0.93 0.56 1bakA12 ILE 606 HD13 -0.75 0.00 -0.02 -0.04 0.88 0.06 1bakA12 GLN 607 H -0.06 0.48 0.33 -0.55 8.47 8.67 1bakA12 GLN 607 HA -0.01 0.23 0.71 -0.75 4.36 4.54 1bakA12 GLN 607 HB2 -0.02 -0.13 -0.48 -0.04 2.15 1.47 1bakA12 GLN 607 HB3 -0.00 0.00 -0.18 -0.04 2.02 1.80 1bakA12 GLN 607 HG2 -0.01 0.08 0.05 -0.04 2.40 2.48 1bakA12 GLN 607 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.27 1bakA12 GLN 607 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 1bakA12 GLN 607 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1bakA12 SER 608 H 0.02 0.33 0.07 -0.55 8.46 8.33 1bakA12 SER 608 HA 0.10 0.10 0.36 -0.75 4.49 4.29 1bakA12 SER 608 HB2 0.03 -0.10 -0.22 -0.04 3.95 3.62 1bakA12 SER 608 HB3 0.04 -0.01 -0.12 -0.04 3.93 3.80 1bakA12 VAL 609 H 0.14 0.22 0.11 -0.55 8.24 8.16 1bakA12 VAL 609 HA 0.12 0.12 0.96 -0.75 4.13 4.58 1bakA12 VAL 609 HB 0.36 -0.01 0.00 -0.04 2.12 2.43 1bakA12 VAL 609 HG13 0.08 -0.00 0.09 -0.04 0.97 1.09 1bakA12 VAL 609 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 1bakA12 GLU 610 H 0.05 0.39 0.16 -0.55 8.60 8.65 1bakA12 GLU 610 HA 0.02 0.17 0.67 -0.75 4.29 4.41 1bakA12 GLU 610 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 1bakA12 GLU 610 HB3 0.02 0.11 -0.05 -0.04 1.99 2.04 1bakA12 GLU 610 HG2 0.03 -0.01 -0.39 -0.04 2.34 1.93 1bakA12 GLU 610 HG3 0.02 -0.08 -0.17 -0.04 2.34 2.08 1bakA12 GLU 611 H 0.00 0.30 0.23 -0.55 8.60 8.59 1bakA12 GLU 611 HA -0.01 -0.07 1.18 -0.75 4.29 4.64 1bakA12 GLU 611 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.94 1bakA12 GLU 611 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1bakA12 GLU 611 HG2 -0.03 0.32 0.03 -0.04 2.34 2.62 1bakA12 GLU 611 HG3 -0.04 -0.14 -0.48 -0.04 2.34 1.64 1bakA12 THR 612 H -0.02 0.71 0.42 -0.55 8.28 8.84 1bakA12 THR 612 HA -0.01 0.18 0.92 -0.75 4.39 4.72 1bakA12 THR 612 HB -0.01 0.01 0.02 -0.04 4.32 4.31 1bakA12 THR 612 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 1bakA12 GLN 613 H -0.01 0.26 0.20 -0.55 8.47 8.36 1bakA12 GLN 613 HA -0.03 -0.05 0.89 -0.75 4.36 4.42 1bakA12 GLN 613 HB2 -0.01 0.02 -0.12 -0.04 2.15 2.00 1bakA12 GLN 613 HB3 -0.02 -0.00 -0.28 -0.04 2.02 1.68 1bakA12 GLN 613 HG2 -0.02 0.07 -0.21 -0.04 2.40 2.19 1bakA12 GLN 613 HG3 -0.02 -0.07 -0.46 -0.04 2.39 1.81 1bakA12 GLN 613 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 1bakA12 GLN 613 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1bakA12 ILE 614 H -0.03 0.03 -0.38 -0.55 8.25 7.33 1bakA12 ILE 614 HA -0.01 0.18 0.68 -0.75 4.18 4.27 1bakA12 ILE 614 HB -0.02 0.00 -0.19 -0.04 1.89 1.64 1bakA12 ILE 614 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1bakA12 ILE 614 HG13 -0.00 0.07 0.13 -0.04 1.21 1.37 1bakA12 ILE 614 HG23 -0.01 0.03 0.04 -0.04 0.93 0.96 1bakA12 ILE 614 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.68 1bakA12 LYS 615 H -0.01 0.21 -0.09 -0.55 8.42 7.99 1bakA12 LYS 615 HA -0.01 0.05 0.35 -0.75 4.32 3.97 1bakA12 LYS 615 HB2 -0.01 0.22 0.36 -0.04 1.87 2.39 1bakA12 LYS 615 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.85 1bakA12 LYS 615 HG2 -0.00 -0.22 -0.65 -0.04 1.46 0.55 1bakA12 LYS 615 HG3 -0.00 0.07 -0.16 -0.04 1.46 1.33 1bakA12 LYS 615 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1bakA12 LYS 615 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1bakA12 LYS 615 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1bakA12 LYS 615 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1bakA12 GLU 616 H -0.02 -0.01 -1.03 -0.55 8.60 7.00 1bakA12 GLU 616 HA -0.02 0.15 0.56 -0.75 4.29 4.23 1bakA12 GLU 616 HB2 -0.02 0.10 -0.01 -0.04 2.09 2.13 1bakA12 GLU 616 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.90 1bakA12 GLU 616 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 1bakA12 GLU 616 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.10 1bakA12 ARG 617 H -0.03 0.38 0.12 -0.55 8.46 8.37 1bakA12 ARG 617 HA -0.04 0.12 0.67 -0.75 4.34 4.34 1bakA12 ARG 617 HB2 -0.04 0.03 -0.28 -0.04 1.90 1.57 1bakA12 ARG 617 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.73 1bakA12 ARG 617 HG2 -0.06 -0.04 -0.01 -0.04 1.67 1.52 1bakA12 ARG 617 HG3 -0.04 0.03 0.04 -0.04 1.67 1.66 1bakA12 ARG 617 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.03 1bakA12 ARG 617 HD3 -0.09 0.06 -0.10 -0.04 3.22 3.05 1bakA12 LYS 618 H -0.05 0.39 0.21 -0.55 8.42 8.41 1bakA12 LYS 618 HA -0.07 0.23 0.91 -0.75 4.32 4.63 1bakA12 LYS 618 HB2 -0.03 -0.04 -0.65 -0.04 1.87 1.12 1bakA12 LYS 618 HB3 -0.03 0.08 -0.93 -0.04 1.79 0.86 1bakA12 LYS 618 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 1bakA12 LYS 618 HG3 -0.03 -0.08 -0.09 -0.04 1.46 1.21 1bakA12 LYS 618 HD2 -0.08 0.03 -0.54 -0.04 1.69 1.06 1bakA12 LYS 618 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.54 1bakA12 LYS 618 HE2 0.02 0.00 -0.10 -0.04 2.99 2.87 1bakA12 LYS 618 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.81 1bakA12 CYS 619 H -0.05 0.26 0.18 -0.55 8.50 8.34 1bakA12 CYS 619 HA -0.11 0.10 0.63 -0.75 4.58 4.45 1bakA12 CYS 619 HB2 -0.06 -0.07 -0.16 -0.04 2.97 2.64 1bakA12 CYS 619 HB3 -0.09 0.22 0.07 -0.04 2.97 3.13 1bakA12 LEU 620 H -0.09 0.76 0.46 -0.55 8.37 8.95 1bakA12 LEU 620 HA -0.03 -0.02 1.14 -0.75 4.35 4.69 1bakA12 LEU 620 HB2 -0.08 -0.09 0.09 -0.04 1.64 1.52 1bakA12 LEU 620 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 1bakA12 LEU 620 HG -0.02 0.14 0.05 -0.04 1.64 1.77 1bakA12 LEU 620 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1bakA12 LEU 620 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.78 1bakA12 LEU 621 H -0.00 0.72 0.50 -0.55 8.37 9.04 1bakA12 LEU 621 HA 0.02 0.32 1.05 -0.75 4.35 4.98 1bakA12 LEU 621 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 1bakA12 LEU 621 HB3 0.01 -0.08 -0.13 -0.04 1.64 1.40 1bakA12 LEU 621 HG 0.03 -0.03 -0.17 -0.04 1.64 1.43 1bakA12 LEU 621 HD13 0.02 0.05 0.06 -0.04 0.93 1.02 1bakA12 LEU 621 HD23 0.01 0.01 -0.09 -0.04 0.89 0.79 1bakA12 LEU 622 H 0.07 0.33 0.17 -0.55 8.37 8.39 1bakA12 LEU 622 HA 0.10 0.12 0.68 -0.75 4.35 4.49 1bakA12 LEU 622 HB2 0.08 -0.05 -0.25 -0.04 1.64 1.38 1bakA12 LEU 622 HB3 0.15 -0.01 0.10 -0.04 1.64 1.84 1bakA12 LEU 622 HG 0.19 -0.00 0.21 -0.04 1.64 1.99 1bakA12 LEU 622 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1bakA12 LEU 622 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.06 1bakA12 LYS 623 H 0.04 0.35 0.24 -0.55 8.42 8.49 1bakA12 LYS 623 HA -0.01 0.04 0.78 -0.75 4.32 4.38 1bakA12 LYS 623 HB2 -0.01 0.06 0.07 -0.04 1.87 1.94 1bakA12 LYS 623 HB3 0.00 -0.02 0.13 -0.04 1.79 1.87 1bakA12 LYS 623 HG2 0.01 -0.15 0.22 -0.04 1.46 1.50 1bakA12 LYS 623 HG3 -0.00 0.04 -0.12 -0.04 1.46 1.34 1bakA12 LYS 623 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 1bakA12 LYS 623 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 1bakA12 LYS 623 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 1bakA12 LYS 623 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.89 1bakA12 ILE 624 H -0.05 0.40 0.29 -0.55 8.25 8.35 1bakA12 ILE 624 HA -0.08 -0.02 0.97 -0.75 4.18 4.29 1bakA12 ILE 624 HB -0.06 -0.00 0.26 -0.04 1.89 2.04 1bakA12 ILE 624 HG12 -0.05 -0.08 -0.09 -0.04 1.49 1.23 1bakA12 ILE 624 HG13 0.01 0.11 -0.15 -0.04 1.21 1.14 1bakA12 ILE 624 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.73 1bakA12 ILE 624 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 1bakA12 ARG 625 H -0.06 0.73 -0.05 -0.55 8.46 8.53 1bakA12 ARG 625 HA -0.02 0.07 0.48 -0.75 4.34 4.11 1bakA12 ARG 625 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 1bakA12 ARG 625 HB3 -0.02 0.15 0.01 -0.04 1.80 1.89 1bakA12 ARG 625 HG2 -0.03 -0.11 -0.05 -0.04 1.67 1.44 1bakA12 ARG 625 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.37 1bakA12 ARG 625 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 1bakA12 ARG 625 HD3 -0.01 0.12 -0.07 -0.04 3.22 3.22 1bakA12 GLY 626 H -0.04 -0.15 -0.63 -0.55 8.43 7.06 1bakA12 GLY 626 HA2 -0.02 0.22 0.64 -0.51 4.01 4.34 1bakA12 GLY 626 HA3 -0.03 -0.01 0.19 -0.51 4.01 3.66 1bakA12 GLY 627 H -0.04 0.03 -0.15 -0.55 8.43 7.71 1bakA12 GLY 627 HA2 -0.04 0.03 0.22 -0.51 4.01 3.71 1bakA12 GLY 627 HA3 -0.04 0.24 0.86 -0.51 4.01 4.56 1bakA12 LYS 628 H -0.07 0.05 0.14 -0.55 8.42 7.98 1bakA12 LYS 628 HA -0.14 0.16 0.75 -0.75 4.32 4.35 1bakA12 LYS 628 HB2 -0.11 -0.11 -0.12 -0.04 1.87 1.49 1bakA12 LYS 628 HB3 -0.27 0.05 -0.06 -0.04 1.79 1.46 1bakA12 LYS 628 HG2 -0.16 0.02 0.11 -0.04 1.46 1.40 1bakA12 LYS 628 HG3 -0.09 0.15 -0.21 -0.04 1.46 1.26 1bakA12 LYS 628 HD2 -0.20 0.00 -0.05 -0.04 1.69 1.40 1bakA12 LYS 628 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.53 1bakA12 LYS 628 HE2 -0.06 -0.03 -0.17 -0.04 2.99 2.69 1bakA12 LYS 628 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.77 1bakA12 GLN 629 H -0.16 0.21 0.14 -0.55 8.47 8.12 1bakA12 GLN 629 HA -0.07 0.08 1.00 -0.75 4.36 4.62 1bakA12 GLN 629 HB2 -0.08 0.03 0.06 -0.04 2.15 2.13 1bakA12 GLN 629 HB3 -0.03 0.04 -0.01 -0.04 2.02 1.98 1bakA12 GLN 629 HG2 -0.03 0.02 0.00 -0.04 2.40 2.36 1bakA12 GLN 629 HG3 -0.05 -0.10 -0.08 -0.04 2.39 2.12 1bakA12 GLN 629 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1bakA12 GLN 629 HE22 -0.04 0.06 -0.07 -0.04 7.69 7.60 1bakA12 PHE 630 H 0.08 0.14 0.05 -0.55 8.34 8.05 1bakA12 PHE 630 HA -0.05 0.23 0.95 -0.75 4.62 4.99 1bakA12 PHE 630 HB2 -0.06 0.29 0.14 -0.04 3.15 3.48 1bakA12 PHE 630 HB3 -0.08 -0.04 -0.08 -0.04 3.06 2.82 1bakA12 PHE 630 HD2 -0.09 0.02 -0.03 -0.04 7.28 7.15 1bakA12 PHE 630 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.11 1bakA12 PHE 630 HZ -0.16 0.00 -0.08 -0.04 7.32 7.05 1bakA12 ILE 631 H 0.24 0.45 0.21 -0.55 8.25 8.59 1bakA12 ILE 631 HA 0.03 0.30 0.98 -0.75 4.18 4.72 1bakA12 ILE 631 HB 0.06 -0.06 -0.04 -0.04 1.89 1.81 1bakA12 ILE 631 HG12 0.03 0.09 -0.06 -0.04 1.49 1.50 1bakA12 ILE 631 HG13 0.02 -0.05 -0.10 -0.04 1.21 1.05 1bakA12 ILE 631 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1bakA12 ILE 631 HD13 -0.00 0.04 -0.15 -0.04 0.88 0.73 1bakA12 LEU 632 H -0.07 0.45 0.22 -0.55 8.37 8.42 1bakA12 LEU 632 HA -0.12 0.03 1.08 -0.75 4.35 4.59 1bakA12 LEU 632 HB2 -0.36 0.34 0.29 -0.04 1.64 1.87 1bakA12 LEU 632 HB3 -0.34 -0.08 0.15 -0.04 1.64 1.32 1bakA12 LEU 632 HG -0.19 -0.03 -0.08 -0.04 1.64 1.30 1bakA12 LEU 632 HD13 -0.43 0.01 -0.10 -0.04 0.93 0.36 1bakA12 LEU 632 HD23 -0.14 0.00 -0.25 -0.04 0.89 0.47 1bakA12 GLN 633 H -0.19 0.47 0.08 -0.55 8.47 8.28 1bakA12 GLN 633 HA -0.16 0.08 0.81 -0.75 4.36 4.33 1bakA12 GLN 633 HB2 -0.21 0.07 0.17 -0.04 2.15 2.15 1bakA12 GLN 633 HB3 -0.19 0.04 -0.21 -0.04 2.02 1.62 1bakA12 GLN 633 HG2 -0.16 -0.05 -0.18 -0.04 2.40 1.96 1bakA12 GLN 633 HG3 -0.19 -0.06 -0.44 -0.04 2.39 1.66 1bakA12 GLN 633 HE21 -0.23 -0.02 -0.18 -0.04 6.97 6.50 1bakA12 GLN 633 HE22 -0.37 0.04 -0.10 -0.04 7.69 7.22 1bakA12 CYS 634 H -0.16 0.41 0.26 -0.55 8.50 8.46 1bakA12 CYS 634 HA -0.18 0.00 0.74 -0.75 4.58 4.39 1bakA12 CYS 634 HB2 -0.17 0.05 -0.21 -0.04 2.97 2.60 1bakA12 CYS 634 HB3 -0.10 0.08 0.03 -0.04 2.97 2.94 1bakA12 ASP 635 H -0.14 0.12 0.22 -0.55 8.40 8.05 1bakA12 ASP 635 HA -0.11 0.22 0.70 -0.75 4.63 4.69 1bakA12 ASP 635 HB2 -0.13 -0.05 0.14 -0.04 2.71 2.62 1bakA12 ASP 635 HB3 -0.08 0.03 0.02 -0.04 2.70 2.63 1bakA12 SER 636 H -0.07 -0.08 -0.01 -0.55 8.46 7.75 1bakA12 SER 636 HA -0.03 0.26 0.80 -0.75 4.49 4.76 1bakA12 SER 636 HB2 -0.01 -0.03 0.12 -0.04 3.95 4.00 1bakA12 SER 636 HB3 0.01 -0.20 0.07 -0.04 3.93 3.77 1bakA12 ASP 637 H -0.01 0.14 0.17 -0.55 8.40 8.16 1bakA12 ASP 637 HA -0.02 0.23 0.67 -0.75 4.63 4.76 1bakA12 ASP 637 HB2 -0.01 -0.00 0.15 -0.04 2.71 2.80 1bakA12 ASP 637 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.67 1bakA12 PRO 638 HA 0.02 0.17 0.54 -0.51 4.44 4.65 1bakA12 PRO 638 HB2 0.02 0.08 -0.00 -0.04 2.28 2.34 1bakA12 PRO 638 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 1bakA12 PRO 638 HG2 0.02 0.04 0.13 -0.04 2.03 2.19 1bakA12 PRO 638 HG3 0.01 0.14 0.10 -0.04 2.03 2.25 1bakA12 PRO 638 HD2 0.01 -0.08 0.25 -0.04 3.68 3.83 1bakA12 PRO 638 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 1bakA12 GLU 639 H 0.05 0.12 -0.05 -0.55 8.60 8.18 1bakA12 GLU 639 HA 0.19 0.10 0.27 -0.75 4.29 4.10 1bakA12 GLU 639 HB2 0.05 -0.13 0.00 -0.04 2.09 1.97 1bakA12 GLU 639 HB3 0.16 0.14 -0.01 -0.04 1.99 2.24 1bakA12 GLU 639 HG2 0.06 -0.06 0.11 -0.04 2.34 2.41 1bakA12 GLU 639 HG3 0.05 0.05 0.10 -0.04 2.34 2.50 1bakA12 LEU 640 H 0.05 0.13 -0.28 -0.55 8.37 7.72 1bakA12 LEU 640 HA 0.12 0.04 0.28 -0.75 4.35 4.04 1bakA12 LEU 640 HB2 -0.05 0.00 -0.01 -0.04 1.64 1.54 1bakA12 LEU 640 HB3 -0.02 0.09 -0.11 -0.04 1.64 1.56 1bakA12 LEU 640 HG -0.13 -0.01 -0.16 -0.04 1.64 1.30 1bakA12 LEU 640 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1bakA12 LEU 640 HD23 -0.31 0.02 -0.14 -0.04 0.89 0.43 1bakA12 VAL 641 H 0.04 0.17 -0.39 -0.55 8.24 7.52 1bakA12 VAL 641 HA 0.03 -0.02 0.35 -0.75 4.13 3.73 1bakA12 VAL 641 HB 0.02 0.15 0.43 -0.04 2.12 2.68 1bakA12 VAL 641 HG13 0.01 -0.05 -0.08 -0.04 0.97 0.81 1bakA12 VAL 641 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 1bakA12 GLN 642 H 0.06 0.87 -0.07 -0.55 8.47 8.78 1bakA12 GLN 642 HA -0.02 -0.01 0.42 -0.75 4.36 4.00 1bakA12 GLN 642 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 1bakA12 GLN 642 HB3 -0.12 -0.00 -0.10 -0.04 2.02 1.77 1bakA12 GLN 642 HG2 -0.07 0.02 -0.01 -0.04 2.40 2.30 1bakA12 GLN 642 HG3 -0.06 -0.01 0.04 -0.04 2.39 2.32 1bakA12 GLN 642 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.90 1bakA12 GLN 642 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1bakA12 TRP 643 H 0.26 0.69 -0.10 -0.55 7.97 8.28 1bakA12 TRP 643 HA -0.03 -0.04 0.28 -0.75 4.62 4.07 1bakA12 TRP 643 HB2 -0.05 0.03 0.15 -0.04 3.23 3.31 1bakA12 TRP 643 HB3 -0.06 -0.02 -0.10 -0.04 3.23 3.01 1bakA12 TRP 643 HD1 -0.01 0.03 -0.43 -0.04 7.22 6.77 1bakA12 TRP 643 HE1 0.07 -0.06 -0.37 -0.04 10.20 9.80 1bakA12 TRP 643 HE3 0.01 0.02 -0.11 -0.04 7.59 7.47 1bakA12 TRP 643 HZ2 0.27 -0.09 -0.06 -0.04 7.44 7.52 1bakA12 TRP 643 HZ3 0.20 0.06 -0.35 -0.04 7.13 7.00 1bakA12 TRP 643 HH2 0.37 -0.11 -0.66 -0.04 7.19 6.75 1bakA12 LYS 644 H 0.13 0.86 -0.20 -0.55 8.42 8.65 1bakA12 LYS 644 HA 0.03 -0.03 0.42 -0.75 4.32 4.00 1bakA12 LYS 644 HB2 0.04 -0.01 0.02 -0.04 1.87 1.87 1bakA12 LYS 644 HB3 0.03 0.20 0.18 -0.04 1.79 2.15 1bakA12 LYS 644 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1bakA12 LYS 644 HG3 0.01 -0.14 -0.06 -0.04 1.46 1.23 1bakA12 LYS 644 HD2 0.04 0.03 -0.57 -0.04 1.69 1.15 1bakA12 LYS 644 HD3 0.03 0.01 -0.12 -0.04 1.68 1.57 1bakA12 LYS 644 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1bakA12 LYS 644 HE3 0.01 0.03 -0.38 -0.04 2.99 2.60 1bakA12 LYS 645 H -0.00 0.58 0.05 -0.55 8.42 8.49 1bakA12 LYS 645 HA -0.03 -0.02 0.38 -0.75 4.32 3.90 1bakA12 LYS 645 HB2 -0.02 0.05 0.17 -0.04 1.87 2.02 1bakA12 LYS 645 HB3 -0.05 0.08 0.15 -0.04 1.79 1.92 1bakA12 LYS 645 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 1bakA12 LYS 645 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1bakA12 LYS 645 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.52 1bakA12 LYS 645 HD3 -0.06 0.01 -0.39 -0.04 1.68 1.20 1bakA12 LYS 645 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1bakA12 LYS 645 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1bakA12 GLU 646 H -0.09 0.68 -0.20 -0.55 8.60 8.45 1bakA12 GLU 646 HA -0.11 0.02 0.43 -0.75 4.29 3.87 1bakA12 GLU 646 HB2 -0.22 0.09 0.04 -0.04 2.09 1.96 1bakA12 GLU 646 HB3 -0.19 -0.08 -0.03 -0.04 1.99 1.65 1bakA12 GLU 646 HG2 -0.28 -0.01 -0.22 -0.04 2.34 1.80 1bakA12 GLU 646 HG3 -0.16 -0.01 -0.05 -0.04 2.34 2.08 1bakA12 LEU 647 H -0.08 0.47 -0.25 -0.55 8.37 7.97 1bakA12 LEU 647 HA -0.36 -0.01 0.50 -0.75 4.35 3.73 1bakA12 LEU 647 HB2 -0.08 0.01 0.35 -0.04 1.64 1.88 1bakA12 LEU 647 HB3 -0.44 -0.10 0.02 -0.04 1.64 1.07 1bakA12 LEU 647 HG 0.13 -0.03 0.00 -0.04 1.64 1.70 1bakA12 LEU 647 HD13 0.25 -0.07 -0.37 -0.04 0.93 0.69 1bakA12 LEU 647 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1bakA12 ARG 648 H -0.12 0.98 0.19 -0.55 8.46 8.96 1bakA12 ARG 648 HA -0.00 -0.07 0.34 -0.75 4.34 3.86 1bakA12 ARG 648 HB2 -0.02 0.11 0.09 -0.04 1.90 2.03 1bakA12 ARG 648 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 1bakA12 ARG 648 HG2 0.05 -0.04 0.07 -0.04 1.67 1.71 1bakA12 ARG 648 HG3 0.04 0.03 0.11 -0.04 1.67 1.80 1bakA12 ARG 648 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1bakA12 ARG 648 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1bakA12 ASP 649 H -0.07 0.50 -0.25 -0.55 8.40 8.03 1bakA12 ASP 649 HA -0.01 -0.02 0.44 -0.75 4.63 4.28 1bakA12 ASP 649 HB2 -0.04 0.09 0.15 -0.04 2.71 2.86 1bakA12 ASP 649 HB3 -0.06 0.11 0.12 -0.04 2.70 2.83 1bakA12 ALA 650 H -0.12 0.59 -0.08 -0.55 8.40 8.24 1bakA12 ALA 650 HA 0.01 -0.09 0.41 -0.75 4.34 3.91 1bakA12 ALA 650 HB3 -0.11 -0.01 0.22 -0.04 1.41 1.47 1bakA12 TYR 651 H -0.14 0.73 -0.13 -0.55 8.29 8.21 1bakA12 TYR 651 HA 0.05 0.39 0.59 -0.75 4.56 4.83 1bakA12 TYR 651 HB2 0.04 0.12 0.05 -0.04 3.06 3.22 1bakA12 TYR 651 HB3 0.04 0.03 -0.09 -0.04 2.98 2.91 1bakA12 TYR 651 HD2 0.06 0.03 -0.14 -0.04 7.15 7.06 1bakA12 TYR 651 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 1bakA12 ARG 652 H 0.10 0.61 -0.02 -0.55 8.46 8.60 1bakA12 ARG 652 HA 0.08 0.03 0.48 -0.75 4.34 4.17 1bakA12 ARG 652 HB2 0.03 -0.06 0.33 -0.04 1.90 2.16 1bakA12 ARG 652 HB3 0.03 -0.08 0.05 -0.04 1.80 1.76 1bakA12 ARG 652 HG2 0.08 0.08 0.09 -0.04 1.67 1.87 1bakA12 ARG 652 HG3 0.03 -0.13 -0.17 -0.04 1.67 1.36 1bakA12 ARG 652 HD2 0.04 -0.00 0.03 -0.04 3.22 3.25 1bakA12 ARG 652 HD3 0.04 -0.03 0.00 -0.04 3.22 3.20 1bakA12 GLU 653 H 0.04 0.74 0.21 -0.55 8.60 9.04 1bakA12 GLU 653 HA 0.03 -0.04 0.31 -0.75 4.29 3.83 1bakA12 GLU 653 HB2 0.02 0.19 0.08 -0.04 2.09 2.34 1bakA12 GLU 653 HB3 0.03 0.01 -0.07 -0.04 1.99 1.92 1bakA12 GLU 653 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1bakA12 GLU 653 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1bakA12 ALA 654 H 0.08 0.49 -0.28 -0.55 8.40 8.14 1bakA12 ALA 654 HA 0.05 -0.04 0.32 -0.75 4.34 3.92 1bakA12 ALA 654 HB3 0.10 0.03 0.10 -0.04 1.41 1.59 1bakA12 GLN 655 H 0.07 0.48 -0.30 -0.55 8.47 8.16 1bakA12 GLN 655 HA 0.04 0.04 0.55 -0.75 4.36 4.24 1bakA12 GLN 655 HB2 0.05 0.07 0.33 -0.04 2.15 2.57 1bakA12 GLN 655 HB3 0.03 -0.10 0.03 -0.04 2.02 1.94 1bakA12 GLN 655 HG2 0.03 -0.09 -0.03 -0.04 2.40 2.27 1bakA12 GLN 655 HG3 0.06 0.29 0.11 -0.04 2.39 2.81 1bakA12 GLN 655 HE21 0.01 -0.15 -0.16 -0.04 6.97 6.62 1bakA12 GLN 655 HE22 0.01 -0.03 0.09 -0.04 7.69 7.72 1bakA12 GLN 656 H 0.04 0.81 0.18 -0.55 8.47 8.95 1bakA12 GLN 656 HA 0.02 0.00 0.37 -0.75 4.36 4.00 1bakA12 GLN 656 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 1bakA12 GLN 656 HB3 0.02 0.00 -0.04 -0.04 2.02 1.96 1bakA12 GLN 656 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.30 1bakA12 GLN 656 HG3 0.01 0.03 0.13 -0.04 2.39 2.53 1bakA12 GLN 656 HE21 0.01 0.04 0.07 -0.04 6.97 7.05 1bakA12 GLN 656 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1bakA12 LEU 657 H 0.03 0.65 -0.64 -0.55 8.37 7.86 1bakA12 LEU 657 HA 0.02 0.03 0.65 -0.75 4.35 4.29 1bakA12 LEU 657 HB2 0.03 0.10 0.01 -0.04 1.64 1.74 1bakA12 LEU 657 HB3 0.02 -0.12 0.05 -0.04 1.64 1.55 1bakA12 LEU 657 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1bakA12 LEU 657 HD13 0.03 -0.06 -0.31 -0.04 0.93 0.55 1bakA12 LEU 657 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1bakA12 VAL 658 H 0.03 0.51 -0.23 -0.55 8.24 8.01 1bakA12 VAL 658 HA 0.02 0.10 0.93 -0.75 4.13 4.43 1bakA12 VAL 658 HB 0.03 0.11 0.13 -0.04 2.12 2.34 1bakA12 VAL 658 HG13 0.02 0.02 0.10 -0.04 0.97 1.07 1bakA12 VAL 658 HG23 0.02 -0.04 0.15 -0.04 0.95 1.03 1bakA12 GLN 659 H 0.02 0.20 -0.37 -0.55 8.47 7.78 1bakA12 GLN 659 HA 0.01 0.07 0.65 -0.75 4.36 4.34 1bakA12 GLN 659 HB2 0.02 0.04 0.13 -0.04 2.15 2.30 1bakA12 GLN 659 HB3 0.01 -0.02 0.24 -0.04 2.02 2.21 1bakA12 GLN 659 HG2 0.02 0.02 -0.03 -0.04 2.40 2.36 1bakA12 GLN 659 HG3 0.02 -0.07 -0.12 -0.04 2.39 2.17 1bakA12 GLN 659 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1bakA12 GLN 659 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1bakA12 ARG 660 H 0.01 0.40 -0.72 -0.55 8.46 7.59 1bakA12 ARG 660 HA 0.01 0.15 0.55 -0.75 4.34 4.29 1bakA12 ARG 660 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 1bakA12 ARG 660 HB3 0.01 0.00 0.00 -0.04 1.80 1.77 1bakA12 ARG 660 HG2 0.01 0.02 0.13 -0.04 1.67 1.79 1bakA12 ARG 660 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1bakA12 ARG 660 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1bakA12 ARG 660 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1bakA12 VAL 661 H 0.01 0.02 -0.63 -0.55 8.24 7.09 1bakA12 VAL 661 HA 0.01 0.13 0.68 -0.75 4.13 4.19 1bakA12 VAL 661 HB 0.01 0.06 0.00 -0.04 2.12 2.15 1bakA12 VAL 661 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.91 1bakA12 VAL 661 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 1bakA12 PRO 662 HA 0.00 0.12 0.45 -0.51 4.44 4.51 1bakA12 PRO 662 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1bakA12 PRO 662 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1bakA12 PRO 662 HG2 0.00 0.06 -0.04 -0.04 2.03 2.01 1bakA12 PRO 662 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1bakA12 PRO 662 HD2 0.00 0.06 0.07 -0.04 3.68 3.78 1bakA12 PRO 662 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 1bakA12 LYS 663 H 0.00 0.08 0.11 -0.55 8.42 8.06 1bakA12 LYS 663 HA 0.00 0.04 0.46 -0.75 4.32 4.07 1bakA12 LYS 663 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1bakA12 LYS 663 HB3 0.00 -0.00 0.22 -0.04 1.79 1.96 1bakA12 LYS 663 HG2 0.00 0.01 -0.08 -0.04 1.46 1.36 1bakA12 LYS 663 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1bakA12 LYS 663 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 1bakA12 LYS 663 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1bakA12 LYS 663 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 1bakA12 LYS 663 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1bakA12 MET 664 H 0.00 0.21 0.24 -0.55 8.47 8.38 1bakA12 MET 664 HA 0.00 0.01 0.34 -0.75 4.52 4.12 1bakA12 MET 664 HB2 0.00 -0.04 -0.52 -0.04 2.15 1.55 1bakA12 MET 664 HB3 0.00 0.04 -0.11 -0.04 2.03 1.91 1bakA12 MET 664 HG2 0.00 0.01 -0.03 -0.04 2.63 2.56 1bakA12 MET 664 HG3 0.00 -0.03 0.08 -0.04 2.56 2.57 1bakA12 MET 664 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 1bakA12 LYS 665 H 0.00 0.12 0.06 -0.55 8.42 8.04 1bakA12 LYS 665 HA 0.00 0.12 0.54 -0.75 4.32 4.24 1bakA12 LYS 665 HB2 0.00 -0.01 0.10 -0.04 1.87 1.93 1bakA12 LYS 665 HB3 0.00 0.00 0.20 -0.04 1.79 1.95 1bakA12 LYS 665 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 1bakA12 LYS 665 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 1bakA12 LYS 665 HD2 0.00 0.03 0.04 -0.04 1.69 1.71 1bakA12 LYS 665 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1bakA12 LYS 665 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1bakA12 LYS 665 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1bakA12 ASN 666 H 0.00 0.35 0.07 -0.55 8.53 8.40 1bakA12 ASN 666 HA 0.00 0.09 0.49 -0.75 4.76 4.58 1bakA12 ASN 666 HB2 0.00 0.00 0.17 -0.04 2.88 3.02 1bakA12 ASN 666 HB3 0.00 -0.04 0.19 -0.04 2.79 2.89 1bakA12 ASN 666 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 1bakA12 ASN 666 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1bakA12 LYS 667 H 0.00 0.55 -0.52 -0.55 8.42 7.90 1bakA12 LYS 667 HA 0.00 0.09 0.47 -0.75 4.32 4.13 1bakA12 LYS 667 HB2 0.00 0.17 -0.26 -0.04 1.87 1.74 1bakA12 LYS 667 HB3 0.00 -0.04 -0.12 -0.04 1.79 1.60 1bakA12 LYS 667 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1bakA12 LYS 667 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1bakA12 LYS 667 HD2 0.00 0.01 -0.13 -0.04 1.69 1.53 1bakA12 LYS 667 HD3 0.00 -0.00 -0.27 -0.04 1.68 1.36 1bakA12 LYS 667 HE2 0.00 -0.11 -0.35 -0.04 2.99 2.49 1bakA12 LYS 667 HE3 0.00 0.20 -0.71 -0.04 2.99 2.43 1bakA12 PRO 668 HA -0.00 0.13 0.57 -0.51 4.44 4.63 1bakA12 PRO 668 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 1bakA12 PRO 668 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1bakA12 PRO 668 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1bakA12 PRO 668 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1bakA12 PRO 668 HD2 0.00 0.15 0.21 -0.04 3.68 4.00 1bakA12 PRO 668 HD3 0.00 0.13 0.08 -0.04 3.65 3.82 1bakA12 ARG 669 H 0.00 0.26 -0.01 -0.55 8.46 8.16 1bakA12 ARG 669 HA 0.00 0.09 0.24 -0.75 4.34 3.92 1bakA12 ARG 669 HB2 -0.00 0.13 -0.41 -0.04 1.90 1.57 1bakA12 ARG 669 HB3 -0.00 -0.02 -0.15 -0.04 1.80 1.59 1bakA12 ARG 669 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.68 1bakA12 ARG 669 HG3 -0.00 -0.07 0.17 -0.04 1.67 1.73 1bakA12 ARG 669 HD2 -0.00 -0.03 0.08 -0.04 3.22 3.23 1bakA12 ARG 669 HD3 -0.00 0.22 0.14 -0.04 3.22 3.54 1bakA12 SER 670 H 0.00 0.18 0.02 -0.55 8.46 8.12 1bakA12 SER 670 HA 0.00 0.19 0.41 -0.75 4.49 4.34 1bakA12 SER 670 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1bakA12 SER 670 HB3 0.00 0.01 0.09 -0.04 3.93 3.99