============================================================================= 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 -11.778 8.615 -3.465 -99.200 -91.000 HIS 11 0.900 -19.442 -11.491 2.076 -99.200 -91.000 TYR 13 0.840 -31.500 -11.265 5.793 -99.200 -91.000 PHE 21 1.000 -44.215 6.220 11.890 -99.200 -91.000 TRP 25 1.040 -36.678 -4.363 15.647 -99.200 -91.000 TRP6 25 1.020 -37.151 -6.022 17.239 -99.200 -91.000 TYR 29 0.840 -26.994 -11.067 2.367 -99.200 -91.000 PHE 30 1.000 -27.791 -2.441 5.093 -99.200 -91.000 TYR 31 0.840 -21.822 -8.247 0.160 -99.200 -91.000 PHE 33 1.000 -16.501 -3.599 -1.330 -99.200 -91.000 TRP 39 1.040 -28.969 -0.600 -2.191 -99.200 -91.000 TRP6 39 1.020 -31.275 -0.807 -2.582 -99.200 -91.000 PHE 79 1.000 -29.157 4.821 8.344 -99.200 -91.000 TRP 92 1.040 -22.291 -7.169 9.464 -99.200 -91.000 TRP6 92 1.020 -22.271 -6.101 7.373 -99.200 -91.000 TYR 100 0.840 -19.368 3.421 10.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bakA15 GLY 552 HA2 0.03 -0.05 0.19 -0.51 4.01 3.67 1bakA15 GLY 552 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.65 1bakA15 SER 553 H 0.01 0.27 0.13 -0.55 8.46 8.33 1bakA15 SER 553 HA -0.28 0.02 0.37 -0.75 4.49 3.85 1bakA15 SER 553 HB2 -0.03 0.04 -0.41 -0.04 3.95 3.50 1bakA15 SER 553 HB3 -0.04 -0.06 -0.11 -0.04 3.93 3.69 1bakA15 HIS 554 H -0.25 0.17 -0.00 -0.55 8.41 7.79 1bakA15 HIS 554 HA 0.03 0.05 0.45 -0.75 4.63 4.40 1bakA15 HIS 554 HB2 0.04 -0.02 0.00 -0.04 3.26 3.24 1bakA15 HIS 554 HB3 0.03 0.21 0.19 -0.04 3.20 3.59 1bakA15 HIS 554 HD2 0.02 0.11 -0.20 -0.04 6.97 6.85 1bakA15 HIS 554 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 1bakA15 MET 555 H 0.09 0.30 0.13 -0.55 8.47 8.44 1bakA15 MET 555 HA 0.13 0.07 0.60 -0.75 4.52 4.57 1bakA15 MET 555 HB2 0.04 -0.08 -0.27 -0.04 2.15 1.79 1bakA15 MET 555 HB3 0.06 0.05 -0.08 -0.04 2.03 2.03 1bakA15 MET 555 HG2 0.12 -0.00 0.10 -0.04 2.63 2.80 1bakA15 MET 555 HG3 0.10 0.11 0.18 -0.04 2.56 2.90 1bakA15 MET 555 HE3 0.05 0.00 0.01 -0.04 2.10 2.12 1bakA15 GLY 556 H 0.15 0.09 0.11 -0.55 8.43 8.24 1bakA15 GLY 556 HA2 0.02 0.24 0.82 -0.51 4.01 4.58 1bakA15 GLY 556 HA3 0.01 0.01 0.30 -0.51 4.01 3.81 1bakA15 LYS 557 H -0.07 0.18 0.03 -0.55 8.42 8.00 1bakA15 LYS 557 HA 0.04 0.12 0.55 -0.75 4.32 4.28 1bakA15 LYS 557 HB2 0.03 0.06 -0.31 -0.04 1.87 1.61 1bakA15 LYS 557 HB3 -0.00 0.01 0.12 -0.04 1.79 1.87 1bakA15 LYS 557 HG2 0.07 -0.03 0.07 -0.04 1.46 1.54 1bakA15 LYS 557 HG3 0.06 0.03 0.02 -0.04 1.46 1.53 1bakA15 LYS 557 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1bakA15 LYS 557 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 1bakA15 LYS 557 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1bakA15 LYS 557 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1bakA15 ASP 558 H -0.48 0.13 -0.10 -0.55 8.40 7.40 1bakA15 ASP 558 HA -0.18 0.15 0.68 -0.75 4.63 4.53 1bakA15 ASP 558 HB2 -0.12 -0.07 -0.22 -0.04 2.71 2.26 1bakA15 ASP 558 HB3 -0.17 -0.00 0.11 -0.04 2.70 2.59 1bakA15 CYS 559 H -0.23 0.14 0.02 -0.55 8.50 7.88 1bakA15 CYS 559 HA -0.47 -0.01 0.47 -0.75 4.58 3.82 1bakA15 CYS 559 HB2 0.35 -0.03 -0.03 -0.04 2.97 3.22 1bakA15 CYS 559 HB3 -0.06 0.02 -0.07 -0.04 2.97 2.82 1bakA15 ILE 560 H -0.07 0.30 0.25 -0.55 8.25 8.18 1bakA15 ILE 560 HA -0.11 0.13 0.63 -0.75 4.18 4.08 1bakA15 ILE 560 HB -0.13 0.07 0.08 -0.04 1.89 1.87 1bakA15 ILE 560 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.29 1bakA15 ILE 560 HG13 -0.13 0.00 -0.13 -0.04 1.21 0.91 1bakA15 ILE 560 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1bakA15 ILE 560 HD13 -0.05 -0.01 -0.45 -0.04 0.88 0.33 1bakA15 MET 561 H -0.25 0.46 0.22 -0.55 8.47 8.35 1bakA15 MET 561 HA -0.21 0.19 0.82 -0.75 4.52 4.56 1bakA15 MET 561 HB2 -0.54 0.00 -0.19 -0.04 2.15 1.38 1bakA15 MET 561 HB3 -1.46 -0.06 -0.07 -0.04 2.03 0.40 1bakA15 MET 561 HG2 -0.41 0.02 0.09 -0.04 2.63 2.30 1bakA15 MET 561 HG3 -0.38 0.01 -0.08 -0.04 2.56 2.07 1bakA15 MET 561 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.91 1bakA15 HIS 562 H -0.34 0.29 0.16 -0.55 8.41 7.97 1bakA15 HIS 562 HA -0.15 0.14 0.84 -0.75 4.63 4.70 1bakA15 HIS 562 HB2 -1.68 0.06 0.11 -0.04 3.26 1.71 1bakA15 HIS 562 HB3 -1.32 0.01 -0.10 -0.04 3.20 1.74 1bakA15 HIS 562 HD2 -0.19 -0.10 -0.28 -0.04 6.97 6.36 1bakA15 HIS 562 HE1 0.09 0.01 -0.06 -0.04 7.75 7.74 1bakA15 GLY 563 H 0.20 0.56 0.29 -0.55 8.43 8.93 1bakA15 GLY 563 HA2 -0.08 0.03 0.30 -0.51 4.01 3.74 1bakA15 GLY 563 HA3 -0.03 0.12 0.73 -0.51 4.01 4.32 1bakA15 TYR 564 H -0.23 0.13 0.16 -0.55 8.29 7.80 1bakA15 TYR 564 HA -0.69 0.09 0.74 -0.75 4.56 3.95 1bakA15 TYR 564 HB2 -0.23 -0.02 0.14 -0.04 3.06 2.91 1bakA15 TYR 564 HB3 -0.15 -0.05 0.10 -0.04 2.98 2.84 1bakA15 TYR 564 HD2 -0.02 0.16 -0.13 -0.04 7.15 7.12 1bakA15 TYR 564 HE2 0.07 0.02 -0.42 -0.04 6.85 6.47 1bakA15 MET 565 H 0.17 0.74 0.60 -0.55 8.47 9.44 1bakA15 MET 565 HA -0.27 0.04 0.92 -0.75 4.52 4.46 1bakA15 MET 565 HB2 -0.64 -0.08 -0.17 -0.04 2.15 1.22 1bakA15 MET 565 HB3 -0.40 0.02 -0.06 -0.04 2.03 1.55 1bakA15 MET 565 HG2 -0.69 -0.02 0.03 -0.04 2.63 1.90 1bakA15 MET 565 HG3 -2.20 -0.03 -0.19 -0.04 2.56 0.09 1bakA15 MET 565 HE3 -1.11 -0.01 -0.15 -0.04 2.10 0.79 1bakA15 SER 566 H -0.20 0.26 0.35 -0.55 8.46 8.33 1bakA15 SER 566 HA 0.06 -0.05 1.08 -0.75 4.49 4.82 1bakA15 SER 566 HB2 -0.04 0.02 -0.15 -0.04 3.95 3.73 1bakA15 SER 566 HB3 -0.18 -0.13 0.18 -0.04 3.93 3.77 1bakA15 LYS 567 H 0.14 0.46 0.45 -0.55 8.42 8.91 1bakA15 LYS 567 HA -0.04 0.10 0.92 -0.75 4.32 4.55 1bakA15 LYS 567 HB2 -0.39 0.01 -0.23 -0.04 1.87 1.21 1bakA15 LYS 567 HB3 0.15 0.02 -0.05 -0.04 1.79 1.87 1bakA15 LYS 567 HG2 -0.09 0.02 -0.10 -0.04 1.46 1.25 1bakA15 LYS 567 HG3 -0.14 -0.00 -0.05 -0.04 1.46 1.23 1bakA15 LYS 567 HD2 -0.79 -0.03 -0.12 -0.04 1.69 0.70 1bakA15 LYS 567 HD3 -0.85 -0.01 -0.12 -0.04 1.68 0.67 1bakA15 LYS 567 HE2 -0.49 -0.01 -0.10 -0.04 2.99 2.34 1bakA15 LYS 567 HE3 -0.28 0.03 -0.11 -0.04 2.99 2.60 1bakA15 MET 568 H 0.13 0.45 0.30 -0.55 8.47 8.80 1bakA15 MET 568 HA 0.20 0.07 0.40 -0.75 4.52 4.43 1bakA15 MET 568 HB2 0.17 -0.01 -0.42 -0.04 2.15 1.84 1bakA15 MET 568 HB3 0.17 0.01 -0.11 -0.04 2.03 2.06 1bakA15 MET 568 HG2 0.14 -0.09 0.15 -0.04 2.63 2.80 1bakA15 MET 568 HG3 0.15 0.10 0.19 -0.04 2.56 2.96 1bakA15 MET 568 HE3 0.10 0.01 -0.02 -0.04 2.10 2.14 1bakA15 GLY 569 H 0.14 0.21 0.10 -0.55 8.43 8.33 1bakA15 GLY 569 HA2 0.08 0.03 0.50 -0.51 4.01 4.12 1bakA15 GLY 569 HA3 0.06 0.09 0.45 -0.51 4.01 4.10 1bakA15 ASN 570 H 0.03 0.29 0.17 -0.55 8.53 8.47 1bakA15 ASN 570 HA -0.04 0.19 0.52 -0.75 4.76 4.68 1bakA15 ASN 570 HB2 0.16 -0.08 -0.02 -0.04 2.88 2.90 1bakA15 ASN 570 HB3 0.08 0.08 0.18 -0.04 2.79 3.09 1bakA15 ASN 570 HD21 0.16 0.07 -0.12 -0.04 7.03 7.10 1bakA15 ASN 570 HD22 0.13 -0.00 -0.14 -0.04 7.74 7.69 1bakA15 PRO 571 HA -0.29 0.13 0.49 -0.51 4.44 4.26 1bakA15 PRO 571 HB2 -0.81 0.04 0.18 -0.04 2.28 1.65 1bakA15 PRO 571 HB3 -0.34 0.04 0.13 -0.04 2.02 1.81 1bakA15 PRO 571 HG2 -0.86 0.05 0.03 -0.04 2.03 1.21 1bakA15 PRO 571 HG3 -0.27 0.06 0.08 -0.04 2.03 1.86 1bakA15 PRO 571 HD2 -0.15 0.12 0.14 -0.04 3.68 3.75 1bakA15 PRO 571 HD3 -0.14 0.15 0.21 -0.04 3.65 3.83 1bakA15 PHE 572 H -0.08 0.06 -1.25 -0.55 8.34 6.52 1bakA15 PHE 572 HA -0.02 0.20 0.69 -0.75 4.62 4.74 1bakA15 PHE 572 HB2 -0.01 -0.05 0.08 -0.04 3.15 3.13 1bakA15 PHE 572 HB3 -0.03 0.02 0.00 -0.04 3.06 3.02 1bakA15 PHE 572 HD2 -0.01 -0.00 -0.06 -0.04 7.28 7.17 1bakA15 PHE 572 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1bakA15 PHE 572 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1bakA15 LEU 573 H 0.03 0.23 -0.06 -0.55 8.37 8.03 1bakA15 LEU 573 HA 0.07 0.10 0.70 -0.75 4.35 4.46 1bakA15 LEU 573 HB2 0.03 0.02 0.07 -0.04 1.64 1.71 1bakA15 LEU 573 HB3 0.03 0.02 0.18 -0.04 1.64 1.83 1bakA15 LEU 573 HG 0.07 -0.01 -0.03 -0.04 1.64 1.63 1bakA15 LEU 573 HD13 0.13 0.01 -0.22 -0.04 0.93 0.81 1bakA15 LEU 573 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 1bakA15 THR 574 H -0.03 -0.02 0.18 -0.55 8.28 7.86 1bakA15 THR 574 HA -0.18 0.11 0.48 -0.75 4.39 4.05 1bakA15 THR 574 HB -0.02 -0.08 -0.51 -0.04 4.32 3.66 1bakA15 THR 574 HG23 -0.12 -0.00 -0.22 -0.04 1.22 0.83 1bakA15 GLN 575 H -0.09 -0.05 0.17 -0.55 8.47 7.95 1bakA15 GLN 575 HA -0.36 0.24 0.83 -0.75 4.36 4.32 1bakA15 GLN 575 HB2 -0.04 -0.00 0.13 -0.04 2.15 2.19 1bakA15 GLN 575 HB3 -0.08 0.01 0.03 -0.04 2.02 1.93 1bakA15 GLN 575 HG2 0.04 0.04 0.06 -0.04 2.40 2.50 1bakA15 GLN 575 HG3 0.07 -0.01 -0.33 -0.04 2.39 2.08 1bakA15 GLN 575 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 1bakA15 GLN 575 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1bakA15 TRP 576 H 0.06 0.27 0.15 -0.55 7.97 7.91 1bakA15 TRP 576 HA 0.02 0.14 0.65 -0.75 4.62 4.68 1bakA15 TRP 576 HB2 -0.00 -0.02 -0.04 -0.04 3.23 3.13 1bakA15 TRP 576 HB3 -0.01 -0.03 -0.12 -0.04 3.23 3.04 1bakA15 TRP 576 HD1 0.02 0.04 0.09 -0.04 7.22 7.32 1bakA15 TRP 576 HE1 0.01 -0.05 -0.20 -0.04 10.20 9.92 1bakA15 TRP 576 HE3 -0.01 -0.05 -0.09 -0.04 7.59 7.39 1bakA15 TRP 576 HZ2 -0.00 0.01 -0.09 -0.04 7.44 7.32 1bakA15 TRP 576 HZ3 -0.01 -0.03 -0.05 -0.04 7.13 7.01 1bakA15 TRP 576 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.12 1bakA15 GLN 577 H 0.22 0.23 0.00 -0.55 8.47 8.38 1bakA15 GLN 577 HA 0.14 0.18 1.07 -0.75 4.36 4.99 1bakA15 GLN 577 HB2 0.15 -0.07 0.07 -0.04 2.15 2.26 1bakA15 GLN 577 HB3 0.15 0.17 0.17 -0.04 2.02 2.47 1bakA15 GLN 577 HG2 0.11 0.01 0.10 -0.04 2.40 2.59 1bakA15 GLN 577 HG3 0.11 -0.04 0.00 -0.04 2.39 2.43 1bakA15 GLN 577 HE21 0.12 -0.04 0.03 -0.04 6.97 7.03 1bakA15 GLN 577 HE22 0.12 0.00 -0.02 -0.04 7.69 7.75 1bakA15 ARG 578 H 0.11 0.21 0.13 -0.55 8.46 8.35 1bakA15 ARG 578 HA 0.01 0.06 0.86 -0.75 4.34 4.51 1bakA15 ARG 578 HB2 0.01 0.02 0.15 -0.04 1.90 2.03 1bakA15 ARG 578 HB3 -0.20 0.01 -0.03 -0.04 1.80 1.53 1bakA15 ARG 578 HG2 -0.41 -0.03 -0.03 -0.04 1.67 1.16 1bakA15 ARG 578 HG3 -0.18 0.00 -0.02 -0.04 1.67 1.42 1bakA15 ARG 578 HD2 0.03 0.00 -0.14 -0.04 3.22 3.07 1bakA15 ARG 578 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.12 1bakA15 ARG 579 H 0.23 0.35 0.14 -0.55 8.46 8.62 1bakA15 ARG 579 HA 0.35 0.12 0.88 -0.75 4.34 4.94 1bakA15 ARG 579 HB2 0.14 0.05 0.01 -0.04 1.90 2.06 1bakA15 ARG 579 HB3 0.08 0.12 0.17 -0.04 1.80 2.13 1bakA15 ARG 579 HG2 0.18 0.17 -0.64 -0.04 1.67 1.34 1bakA15 ARG 579 HG3 0.19 0.01 -0.33 -0.04 1.67 1.50 1bakA15 ARG 579 HD2 0.15 -0.02 -0.12 -0.04 3.22 3.19 1bakA15 ARG 579 HD3 0.14 0.00 -0.12 -0.04 3.22 3.21 1bakA15 TYR 580 H 0.10 0.43 0.32 -0.55 8.29 8.59 1bakA15 TYR 580 HA 0.13 -0.09 1.07 -0.75 4.56 4.91 1bakA15 TYR 580 HB2 -0.26 -0.10 -0.06 -0.04 3.06 2.61 1bakA15 TYR 580 HB3 -0.07 -0.10 -0.16 -0.04 2.98 2.61 1bakA15 TYR 580 HD2 -0.17 0.05 -0.11 -0.04 7.15 6.87 1bakA15 TYR 580 HE2 0.07 -0.02 -0.03 -0.04 6.85 6.83 1bakA15 PHE 581 H 0.15 0.26 0.37 -0.55 8.34 8.57 1bakA15 PHE 581 HA 0.27 0.22 1.05 -0.75 4.62 5.41 1bakA15 PHE 581 HB2 -0.45 -0.04 0.02 -0.04 3.15 2.64 1bakA15 PHE 581 HB3 -0.09 -0.04 -0.03 -0.04 3.06 2.86 1bakA15 PHE 581 HD2 -0.01 0.12 -0.11 -0.04 7.28 7.24 1bakA15 PHE 581 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.21 1bakA15 PHE 581 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.10 1bakA15 TYR 582 H 0.70 0.20 0.10 -0.55 8.29 8.74 1bakA15 TYR 582 HA 0.72 0.08 0.84 -0.75 4.56 5.45 1bakA15 TYR 582 HB2 0.24 0.34 0.03 -0.04 3.06 3.64 1bakA15 TYR 582 HB3 0.21 -0.13 0.08 -0.04 2.98 3.10 1bakA15 TYR 582 HD2 0.30 0.02 -0.25 -0.04 7.15 7.19 1bakA15 TYR 582 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.73 1bakA15 LEU 583 H 0.13 0.52 0.25 -0.55 8.37 8.72 1bakA15 LEU 583 HA 0.40 0.13 0.82 -0.75 4.35 4.95 1bakA15 LEU 583 HB2 0.56 -0.04 0.04 -0.04 1.64 2.16 1bakA15 LEU 583 HB3 -0.68 0.03 0.21 -0.04 1.64 1.15 1bakA15 LEU 583 HG 0.11 0.14 -0.07 -0.04 1.64 1.78 1bakA15 LEU 583 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.67 1bakA15 LEU 583 HD23 -0.12 -0.04 -0.20 -0.04 0.89 0.48 1bakA15 PHE 584 H 0.38 0.60 0.34 -0.55 8.34 9.11 1bakA15 PHE 584 HA 0.06 -0.01 0.76 -0.75 4.62 4.68 1bakA15 PHE 584 HB2 0.14 0.24 -0.34 -0.04 3.15 3.15 1bakA15 PHE 584 HB3 0.09 -0.34 0.03 -0.04 3.06 2.80 1bakA15 PHE 584 HD2 0.12 -0.05 -0.19 -0.04 7.28 7.13 1bakA15 PHE 584 HE2 0.06 0.08 -0.14 -0.04 7.38 7.34 1bakA15 PHE 584 HZ 0.01 0.04 -0.13 -0.04 7.32 7.20 1bakA15 PRO 585 HA -0.02 0.17 0.50 -0.51 4.44 4.58 1bakA15 PRO 585 HB2 -0.04 0.02 0.15 -0.04 2.28 2.37 1bakA15 PRO 585 HB3 -0.10 0.10 0.14 -0.04 2.02 2.12 1bakA15 PRO 585 HG2 -0.14 -0.10 0.01 -0.04 2.03 1.76 1bakA15 PRO 585 HG3 -0.33 0.21 0.13 -0.04 2.03 1.99 1bakA15 PRO 585 HD2 -0.20 -0.01 0.07 -0.04 3.68 3.50 1bakA15 PRO 585 HD3 -0.91 0.15 0.06 -0.04 3.65 2.91 1bakA15 ASN 586 H 0.21 0.03 -0.99 -0.55 8.53 7.22 1bakA15 ASN 586 HA 0.12 0.12 0.32 -0.75 4.76 4.57 1bakA15 ASN 586 HB2 0.13 -0.16 -0.34 -0.04 2.88 2.47 1bakA15 ASN 586 HB3 0.11 -0.04 -0.10 -0.04 2.79 2.73 1bakA15 ASN 586 HD21 0.06 -0.17 -0.11 -0.04 7.03 6.77 1bakA15 ASN 586 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1bakA15 ARG 587 H 0.32 -0.01 0.00 -0.55 8.46 8.22 1bakA15 ARG 587 HA 0.16 0.20 0.84 -0.75 4.34 4.78 1bakA15 ARG 587 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1bakA15 ARG 587 HB3 0.09 0.14 0.11 -0.04 1.80 2.11 1bakA15 ARG 587 HG2 0.20 -0.06 -0.06 -0.04 1.67 1.72 1bakA15 ARG 587 HG3 0.42 -0.08 0.02 -0.04 1.67 1.98 1bakA15 ARG 587 HD2 0.18 -0.03 0.04 -0.04 3.22 3.37 1bakA15 ARG 587 HD3 0.09 0.07 0.02 -0.04 3.22 3.36 1bakA15 LEU 588 H 0.09 0.42 0.20 -0.55 8.37 8.53 1bakA15 LEU 588 HA 0.19 0.12 0.64 -0.75 4.35 4.55 1bakA15 LEU 588 HB2 0.34 0.04 0.24 -0.04 1.64 2.21 1bakA15 LEU 588 HB3 0.23 0.03 -0.43 -0.04 1.64 1.43 1bakA15 LEU 588 HG 0.25 -0.10 -0.29 -0.04 1.64 1.46 1bakA15 LEU 588 HD13 0.53 0.01 -0.15 -0.04 0.93 1.27 1bakA15 LEU 588 HD23 0.21 -0.02 -0.15 -0.04 0.89 0.88 1bakA15 GLU 589 H 0.23 0.34 0.27 -0.55 8.60 8.89 1bakA15 GLU 589 HA 0.19 0.18 1.13 -0.75 4.29 5.04 1bakA15 GLU 589 HB2 -0.15 -0.04 -0.07 -0.04 2.09 1.79 1bakA15 GLU 589 HB3 -0.13 -0.04 0.03 -0.04 1.99 1.81 1bakA15 GLU 589 HG2 -0.16 0.27 -0.10 -0.04 2.34 2.31 1bakA15 GLU 589 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 1bakA15 TRP 590 H 0.63 0.25 0.18 -0.55 7.97 8.48 1bakA15 TRP 590 HA -0.32 0.04 0.71 -0.75 4.62 4.30 1bakA15 TRP 590 HB2 -0.34 0.02 0.04 -0.04 3.23 2.90 1bakA15 TRP 590 HB3 -0.16 -0.01 0.14 -0.04 3.23 3.16 1bakA15 TRP 590 HD1 -0.04 0.04 -0.10 -0.04 7.22 7.08 1bakA15 TRP 590 HE1 -0.03 -0.04 -0.03 -0.04 10.20 10.06 1bakA15 TRP 590 HE3 -0.12 0.01 -0.21 -0.04 7.59 7.23 1bakA15 TRP 590 HZ2 -0.02 -0.04 0.02 -0.04 7.44 7.36 1bakA15 TRP 590 HZ3 -0.03 -0.10 -0.09 -0.04 7.13 6.87 1bakA15 TRP 590 HH2 -0.02 -0.06 0.06 -0.04 7.19 7.14 1bakA15 ARG 591 H -0.16 0.74 0.48 -0.55 8.46 8.97 1bakA15 ARG 591 HA -0.42 0.14 0.79 -0.75 4.34 4.10 1bakA15 ARG 591 HB2 0.21 0.03 -0.22 -0.04 1.90 1.87 1bakA15 ARG 591 HB3 -0.17 -0.11 -0.02 -0.04 1.80 1.46 1bakA15 ARG 591 HG2 -0.22 0.25 -0.56 -0.04 1.67 1.10 1bakA15 ARG 591 HG3 -0.08 -0.04 -0.25 -0.04 1.67 1.25 1bakA15 ARG 591 HD2 -0.28 -0.08 0.02 -0.04 3.22 2.84 1bakA15 ARG 591 HD3 -0.33 0.06 0.03 -0.04 3.22 2.94 1bakA15 GLY 592 H -0.25 0.22 0.17 -0.55 8.43 8.02 1bakA15 GLY 592 HA2 -0.10 -0.05 0.37 -0.51 4.01 3.72 1bakA15 GLY 592 HA3 -0.04 0.16 0.80 -0.51 4.01 4.42 1bakA15 GLU 593 H -0.03 0.07 0.15 -0.55 8.60 8.25 1bakA15 GLU 593 HA -0.08 0.20 0.68 -0.75 4.29 4.34 1bakA15 GLU 593 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1bakA15 GLU 593 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 1bakA15 GLU 593 HG2 -0.02 -0.05 0.11 -0.04 2.34 2.34 1bakA15 GLU 593 HG3 0.03 0.03 0.07 -0.04 2.34 2.42 1bakA15 GLY 594 H -0.01 0.08 0.15 -0.55 8.43 8.11 1bakA15 GLY 594 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 1bakA15 GLY 594 HA3 0.04 0.03 0.48 -0.51 4.01 4.06 1bakA15 GLU 595 H 0.09 0.29 0.29 -0.55 8.60 8.71 1bakA15 GLU 595 HA 0.22 0.12 0.37 -0.75 4.29 4.25 1bakA15 GLU 595 HB2 0.09 0.06 -0.36 -0.04 2.09 1.83 1bakA15 GLU 595 HB3 0.10 -0.04 -0.10 -0.04 1.99 1.91 1bakA15 GLU 595 HG2 0.37 -0.04 0.20 -0.04 2.34 2.82 1bakA15 GLU 595 HG3 0.17 0.03 0.08 -0.04 2.34 2.58 1bakA15 ALA 596 H 0.30 0.34 0.20 -0.55 8.40 8.69 1bakA15 ALA 596 HA 0.07 0.07 0.39 -0.75 4.34 4.12 1bakA15 ALA 596 HB3 0.13 0.01 -0.19 -0.04 1.41 1.32 1bakA15 PRO 597 HA -0.17 0.11 0.57 -0.51 4.44 4.44 1bakA15 PRO 597 HB2 -0.03 0.02 0.18 -0.04 2.28 2.41 1bakA15 PRO 597 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1bakA15 PRO 597 HG2 0.04 0.03 0.14 -0.04 2.03 2.20 1bakA15 PRO 597 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1bakA15 PRO 597 HD2 0.05 0.11 0.14 -0.04 3.68 3.94 1bakA15 PRO 597 HD3 0.03 0.11 0.19 -0.04 3.65 3.95 1bakA15 GLN 598 H -0.81 0.51 0.33 -0.55 8.47 7.96 1bakA15 GLN 598 HA -0.37 0.12 0.69 -0.75 4.36 4.06 1bakA15 GLN 598 HB2 -0.63 0.02 -0.20 -0.04 2.15 1.30 1bakA15 GLN 598 HB3 -0.55 0.01 0.01 -0.04 2.02 1.45 1bakA15 GLN 598 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 1bakA15 GLN 598 HG3 -0.04 0.31 -0.13 -0.04 2.39 2.49 1bakA15 GLN 598 HE21 0.35 -0.03 -0.12 -0.04 6.97 7.13 1bakA15 GLN 598 HE22 0.18 0.01 -0.11 -0.04 7.69 7.73 1bakA15 SER 599 H -0.49 0.15 0.10 -0.55 8.46 7.68 1bakA15 SER 599 HA -0.83 0.20 0.62 -0.75 4.49 3.72 1bakA15 SER 599 HB2 -0.12 -0.02 -0.01 -0.04 3.95 3.76 1bakA15 SER 599 HB3 -0.07 -0.01 0.18 -0.04 3.93 3.99 1bakA15 LEU 600 H 0.04 0.19 0.07 -0.55 8.37 8.13 1bakA15 LEU 600 HA 0.18 0.24 1.10 -0.75 4.35 5.12 1bakA15 LEU 600 HB2 0.07 0.12 0.28 -0.04 1.64 2.07 1bakA15 LEU 600 HB3 0.20 -0.12 0.14 -0.04 1.64 1.82 1bakA15 LEU 600 HG 0.09 -0.05 0.22 -0.04 1.64 1.85 1bakA15 LEU 600 HD13 0.04 -0.00 0.11 -0.04 0.93 1.03 1bakA15 LEU 600 HD23 0.13 -0.00 0.04 -0.04 0.89 1.02 1bakA15 LEU 601 H 0.10 0.06 -0.04 -0.55 8.37 7.95 1bakA15 LEU 601 HA 0.06 0.13 0.60 -0.75 4.35 4.39 1bakA15 LEU 601 HB2 0.08 -0.01 0.04 -0.04 1.64 1.72 1bakA15 LEU 601 HB3 0.07 -0.02 0.12 -0.04 1.64 1.77 1bakA15 LEU 601 HG 0.03 -0.04 -0.08 -0.04 1.64 1.51 1bakA15 LEU 601 HD13 0.08 0.00 -0.06 -0.04 0.93 0.90 1bakA15 LEU 601 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 1bakA15 THR 602 H 0.07 0.03 0.07 -0.55 8.28 7.90 1bakA15 THR 602 HA 0.13 0.21 1.01 -0.75 4.39 4.98 1bakA15 THR 602 HB 0.07 -0.15 0.15 -0.04 4.32 4.36 1bakA15 THR 602 HG23 0.11 0.03 -0.15 -0.04 1.22 1.17 1bakA15 MET 603 H 0.11 0.20 0.10 -0.55 8.47 8.32 1bakA15 MET 603 HA 0.10 0.07 0.79 -0.75 4.52 4.73 1bakA15 MET 603 HB2 0.39 0.01 -0.46 -0.04 2.15 2.05 1bakA15 MET 603 HB3 0.37 0.00 -0.13 -0.04 2.03 2.24 1bakA15 MET 603 HG2 0.15 -0.10 0.02 -0.04 2.63 2.67 1bakA15 MET 603 HG3 0.15 0.64 0.25 -0.04 2.56 3.56 1bakA15 MET 603 HE3 0.07 -0.02 -0.03 -0.04 2.10 2.08 1bakA15 GLU 604 H 0.03 0.07 -0.15 -0.55 8.60 8.00 1bakA15 GLU 604 HA 0.04 0.35 0.94 -0.75 4.29 4.87 1bakA15 GLU 604 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 1bakA15 GLU 604 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 1bakA15 GLU 604 HG2 0.03 -0.18 0.04 -0.04 2.34 2.19 1bakA15 GLU 604 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 1bakA15 GLU 605 H -0.05 0.12 -0.23 -0.55 8.60 7.89 1bakA15 GLU 605 HA -0.02 0.23 0.51 -0.75 4.29 4.26 1bakA15 GLU 605 HB2 -0.03 -0.15 -0.08 -0.04 2.09 1.78 1bakA15 GLU 605 HB3 -0.01 0.19 -0.04 -0.04 1.99 2.08 1bakA15 GLU 605 HG2 -0.04 -0.18 -0.35 -0.04 2.34 1.73 1bakA15 GLU 605 HG3 -0.09 -0.07 -0.04 -0.04 2.34 2.09 1bakA15 ILE 606 H -0.23 0.08 0.03 -0.55 8.25 7.58 1bakA15 ILE 606 HA -0.13 -0.06 0.49 -0.75 4.18 3.73 1bakA15 ILE 606 HB -1.02 0.00 0.03 -0.04 1.89 0.86 1bakA15 ILE 606 HG12 -0.46 0.03 -0.13 -0.04 1.49 0.88 1bakA15 ILE 606 HG13 -0.25 -0.07 -0.09 -0.04 1.21 0.76 1bakA15 ILE 606 HG23 0.02 0.02 -0.26 -0.04 0.93 0.67 1bakA15 ILE 606 HD13 -0.94 0.01 -0.04 -0.04 0.88 -0.13 1bakA15 GLN 607 H -0.02 0.37 0.31 -0.55 8.47 8.58 1bakA15 GLN 607 HA 0.01 0.24 0.72 -0.75 4.36 4.58 1bakA15 GLN 607 HB2 -0.00 -0.12 -0.37 -0.04 2.15 1.62 1bakA15 GLN 607 HB3 0.01 0.00 -0.15 -0.04 2.02 1.85 1bakA15 GLN 607 HG2 0.01 0.09 0.08 -0.04 2.40 2.54 1bakA15 GLN 607 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 1bakA15 GLN 607 HE21 0.01 0.05 0.05 -0.04 6.97 7.04 1bakA15 GLN 607 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1bakA15 SER 608 H 0.04 0.34 0.10 -0.55 8.46 8.39 1bakA15 SER 608 HA 0.10 0.10 0.37 -0.75 4.49 4.31 1bakA15 SER 608 HB2 0.04 -0.09 -0.22 -0.04 3.95 3.63 1bakA15 SER 608 HB3 0.05 -0.00 -0.11 -0.04 3.93 3.82 1bakA15 VAL 609 H 0.12 0.22 0.13 -0.55 8.24 8.16 1bakA15 VAL 609 HA 0.11 0.12 0.98 -0.75 4.13 4.59 1bakA15 VAL 609 HB 0.34 -0.02 -0.01 -0.04 2.12 2.40 1bakA15 VAL 609 HG13 0.05 -0.01 0.07 -0.04 0.97 1.05 1bakA15 VAL 609 HG23 0.09 0.03 0.01 -0.04 0.95 1.03 1bakA15 GLU 610 H 0.05 0.42 0.17 -0.55 8.60 8.70 1bakA15 GLU 610 HA 0.02 0.17 0.66 -0.75 4.29 4.39 1bakA15 GLU 610 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 1bakA15 GLU 610 HB3 0.02 0.10 0.09 -0.04 1.99 2.16 1bakA15 GLU 610 HG2 0.04 0.00 -0.70 -0.04 2.34 1.64 1bakA15 GLU 610 HG3 0.04 -0.08 -0.18 -0.04 2.34 2.08 1bakA15 GLU 611 H 0.01 0.31 0.25 -0.55 8.60 8.63 1bakA15 GLU 611 HA 0.00 -0.08 1.19 -0.75 4.29 4.66 1bakA15 GLU 611 HB2 -0.01 -0.01 -0.08 -0.04 2.09 1.96 1bakA15 GLU 611 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 1bakA15 GLU 611 HG2 -0.01 0.27 0.08 -0.04 2.34 2.64 1bakA15 GLU 611 HG3 -0.03 -0.10 -0.34 -0.04 2.34 1.83 1bakA15 THR 612 H 0.01 0.77 0.44 -0.55 8.28 8.94 1bakA15 THR 612 HA 0.01 0.20 0.95 -0.75 4.39 4.80 1bakA15 THR 612 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1bakA15 THR 612 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1bakA15 GLN 613 H 0.02 0.25 0.20 -0.55 8.47 8.39 1bakA15 GLN 613 HA 0.02 -0.04 0.91 -0.75 4.36 4.49 1bakA15 GLN 613 HB2 0.01 0.03 -0.10 -0.04 2.15 2.05 1bakA15 GLN 613 HB3 0.01 -0.01 -0.25 -0.04 2.02 1.72 1bakA15 GLN 613 HG2 0.00 0.14 -0.13 -0.04 2.40 2.37 1bakA15 GLN 613 HG3 0.00 0.06 -0.65 -0.04 2.39 1.76 1bakA15 GLN 613 HE21 0.00 0.04 -0.07 -0.04 6.97 6.90 1bakA15 GLN 613 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 1bakA15 ILE 614 H 0.03 0.02 -0.37 -0.55 8.25 7.39 1bakA15 ILE 614 HA 0.04 0.19 0.68 -0.75 4.18 4.33 1bakA15 ILE 614 HB 0.09 -0.01 -0.22 -0.04 1.89 1.71 1bakA15 ILE 614 HG12 0.05 0.02 0.01 -0.04 1.49 1.53 1bakA15 ILE 614 HG13 0.05 0.14 0.11 -0.04 1.21 1.47 1bakA15 ILE 614 HG23 0.08 0.03 0.07 -0.04 0.93 1.07 1bakA15 ILE 614 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.81 1bakA15 LYS 615 H 0.02 0.21 -0.09 -0.55 8.42 8.01 1bakA15 LYS 615 HA 0.02 0.05 0.35 -0.75 4.32 3.98 1bakA15 LYS 615 HB2 0.03 0.24 0.34 -0.04 1.87 2.44 1bakA15 LYS 615 HB3 0.02 -0.00 0.11 -0.04 1.79 1.88 1bakA15 LYS 615 HG2 0.03 -0.20 -0.53 -0.04 1.46 0.72 1bakA15 LYS 615 HG3 0.03 0.07 -0.16 -0.04 1.46 1.35 1bakA15 LYS 615 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1bakA15 LYS 615 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 1bakA15 LYS 615 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1bakA15 LYS 615 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1bakA15 GLU 616 H 0.03 -0.05 -1.08 -0.55 8.60 6.95 1bakA15 GLU 616 HA 0.01 0.14 0.55 -0.75 4.29 4.24 1bakA15 GLU 616 HB2 0.01 0.10 0.00 -0.04 2.09 2.17 1bakA15 GLU 616 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1bakA15 GLU 616 HG2 0.01 0.01 -0.18 -0.04 2.34 2.14 1bakA15 GLU 616 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.11 1bakA15 ARG 617 H 0.03 0.38 0.11 -0.55 8.46 8.42 1bakA15 ARG 617 HA 0.00 0.11 0.67 -0.75 4.34 4.37 1bakA15 ARG 617 HB2 -0.01 0.02 -0.29 -0.04 1.90 1.59 1bakA15 ARG 617 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.77 1bakA15 ARG 617 HG2 -0.04 -0.01 -0.04 -0.04 1.67 1.53 1bakA15 ARG 617 HG3 -0.03 0.03 0.07 -0.04 1.67 1.71 1bakA15 ARG 617 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1bakA15 ARG 617 HD3 -0.09 0.03 -0.08 -0.04 3.22 3.04 1bakA15 LYS 618 H 0.00 0.39 0.21 -0.55 8.42 8.47 1bakA15 LYS 618 HA 0.10 0.24 0.87 -0.75 4.32 4.78 1bakA15 LYS 618 HB2 0.06 -0.03 -0.69 -0.04 1.87 1.17 1bakA15 LYS 618 HB3 0.03 0.08 -0.96 -0.04 1.79 0.90 1bakA15 LYS 618 HG2 0.08 0.03 -0.18 -0.04 1.46 1.35 1bakA15 LYS 618 HG3 0.07 -0.10 -0.10 -0.04 1.46 1.28 1bakA15 LYS 618 HD2 0.18 0.03 -0.60 -0.04 1.69 1.26 1bakA15 LYS 618 HD3 0.22 0.03 -0.09 -0.04 1.68 1.79 1bakA15 LYS 618 HE2 0.15 0.01 -0.13 -0.04 2.99 2.99 1bakA15 LYS 618 HE3 0.18 -0.03 -0.17 -0.04 2.99 2.93 1bakA15 CYS 619 H 0.01 0.23 0.16 -0.55 8.50 8.35 1bakA15 CYS 619 HA -0.14 0.12 0.61 -0.75 4.58 4.42 1bakA15 CYS 619 HB2 0.03 -0.05 -0.18 -0.04 2.97 2.73 1bakA15 CYS 619 HB3 -0.08 0.10 -0.06 -0.04 2.97 2.89 1bakA15 LEU 620 H -0.08 0.82 0.48 -0.55 8.37 9.04 1bakA15 LEU 620 HA -0.02 -0.02 1.19 -0.75 4.35 4.74 1bakA15 LEU 620 HB2 -0.07 -0.12 0.16 -0.04 1.64 1.57 1bakA15 LEU 620 HB3 -0.06 -0.04 0.14 -0.04 1.64 1.64 1bakA15 LEU 620 HG -0.00 0.18 0.12 -0.04 1.64 1.90 1bakA15 LEU 620 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.74 1bakA15 LEU 620 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1bakA15 LEU 621 H 0.02 0.52 0.40 -0.55 8.37 8.76 1bakA15 LEU 621 HA 0.04 0.22 0.94 -0.75 4.35 4.80 1bakA15 LEU 621 HB2 0.03 0.01 -0.02 -0.04 1.64 1.63 1bakA15 LEU 621 HB3 0.03 -0.08 -0.18 -0.04 1.64 1.37 1bakA15 LEU 621 HG 0.04 -0.04 -0.19 -0.04 1.64 1.41 1bakA15 LEU 621 HD13 0.03 0.02 0.01 -0.04 0.93 0.96 1bakA15 LEU 621 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 1bakA15 LEU 622 H 0.07 0.37 0.24 -0.55 8.37 8.51 1bakA15 LEU 622 HA 0.09 0.10 0.70 -0.75 4.35 4.49 1bakA15 LEU 622 HB2 0.08 0.00 -0.32 -0.04 1.64 1.37 1bakA15 LEU 622 HB3 0.14 -0.09 0.11 -0.04 1.64 1.76 1bakA15 LEU 622 HG 0.18 0.01 0.16 -0.04 1.64 1.95 1bakA15 LEU 622 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1bakA15 LEU 622 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.88 1bakA15 LYS 623 H 0.05 0.37 0.25 -0.55 8.42 8.54 1bakA15 LYS 623 HA 0.01 0.05 0.88 -0.75 4.32 4.51 1bakA15 LYS 623 HB2 -0.00 0.12 0.14 -0.04 1.87 2.09 1bakA15 LYS 623 HB3 0.02 -0.04 0.15 -0.04 1.79 1.87 1bakA15 LYS 623 HG2 0.03 -0.09 0.28 -0.04 1.46 1.64 1bakA15 LYS 623 HG3 0.01 0.02 -0.08 -0.04 1.46 1.38 1bakA15 LYS 623 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1bakA15 LYS 623 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1bakA15 LYS 623 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1bakA15 LYS 623 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1bakA15 ILE 624 H -0.03 0.81 0.39 -0.55 8.25 8.87 1bakA15 ILE 624 HA -0.05 0.00 0.91 -0.75 4.18 4.29 1bakA15 ILE 624 HB -0.04 -0.04 0.04 -0.04 1.89 1.81 1bakA15 ILE 624 HG12 -0.02 -0.02 -0.15 -0.04 1.49 1.26 1bakA15 ILE 624 HG13 0.04 0.08 -0.34 -0.04 1.21 0.95 1bakA15 ILE 624 HG23 -0.03 0.04 -0.17 -0.04 0.93 0.73 1bakA15 ILE 624 HD13 0.07 0.02 -0.16 -0.04 0.88 0.76 1bakA15 ARG 625 H -0.03 0.70 -0.05 -0.55 8.46 8.52 1bakA15 ARG 625 HA -0.01 0.09 0.52 -0.75 4.34 4.19 1bakA15 ARG 625 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.97 1bakA15 ARG 625 HB3 -0.01 0.11 0.02 -0.04 1.80 1.88 1bakA15 ARG 625 HG2 -0.02 -0.13 -0.12 -0.04 1.67 1.37 1bakA15 ARG 625 HG3 -0.01 -0.05 -0.14 -0.04 1.67 1.43 1bakA15 ARG 625 HD2 -0.00 0.14 -0.11 -0.04 3.22 3.21 1bakA15 ARG 625 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 1bakA15 GLY 626 H -0.03 -0.15 -0.62 -0.55 8.43 7.09 1bakA15 GLY 626 HA2 -0.02 0.22 0.58 -0.51 4.01 4.28 1bakA15 GLY 626 HA3 -0.02 -0.02 0.19 -0.51 4.01 3.64 1bakA15 GLY 627 H -0.03 0.09 -0.17 -0.55 8.43 7.77 1bakA15 GLY 627 HA2 -0.03 0.05 0.23 -0.51 4.01 3.75 1bakA15 GLY 627 HA3 -0.03 0.22 0.86 -0.51 4.01 4.54 1bakA15 LYS 628 H -0.05 0.12 0.23 -0.55 8.42 8.16 1bakA15 LYS 628 HA -0.10 0.23 0.74 -0.75 4.32 4.44 1bakA15 LYS 628 HB2 -0.10 -0.06 -0.24 -0.04 1.87 1.43 1bakA15 LYS 628 HB3 -0.21 -0.01 -0.06 -0.04 1.79 1.47 1bakA15 LYS 628 HG2 -0.24 0.00 0.05 -0.04 1.46 1.23 1bakA15 LYS 628 HG3 -0.13 0.14 0.14 -0.04 1.46 1.58 1bakA15 LYS 628 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 1bakA15 LYS 628 HD3 -0.09 0.03 -0.17 -0.04 1.68 1.42 1bakA15 LYS 628 HE2 -0.08 0.01 -0.09 -0.04 2.99 2.78 1bakA15 LYS 628 HE3 -0.16 -0.07 -0.10 -0.04 2.99 2.61 1bakA15 GLN 629 H -0.20 0.31 0.18 -0.55 8.47 8.21 1bakA15 GLN 629 HA -0.04 0.06 0.96 -0.75 4.36 4.59 1bakA15 GLN 629 HB2 -0.07 0.01 -0.01 -0.04 2.15 2.04 1bakA15 GLN 629 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.90 1bakA15 GLN 629 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1bakA15 GLN 629 HG3 -0.03 0.15 0.08 -0.04 2.39 2.55 1bakA15 GLN 629 HE21 -0.04 0.07 -0.35 -0.04 6.97 6.61 1bakA15 GLN 629 HE22 -0.04 0.04 -0.17 -0.04 7.69 7.49 1bakA15 PHE 630 H 0.10 0.54 0.14 -0.55 8.34 8.57 1bakA15 PHE 630 HA -0.01 0.21 0.99 -0.75 4.62 5.06 1bakA15 PHE 630 HB2 -0.04 0.24 0.15 -0.04 3.15 3.46 1bakA15 PHE 630 HB3 -0.04 -0.03 -0.08 -0.04 3.06 2.87 1bakA15 PHE 630 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.15 1bakA15 PHE 630 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1bakA15 PHE 630 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1bakA15 ILE 631 H 0.28 0.42 0.23 -0.55 8.25 8.63 1bakA15 ILE 631 HA 0.07 0.30 1.10 -0.75 4.18 4.90 1bakA15 ILE 631 HB 0.10 -0.05 0.01 -0.04 1.89 1.91 1bakA15 ILE 631 HG12 0.07 -0.05 -0.13 -0.04 1.49 1.33 1bakA15 ILE 631 HG13 0.05 0.11 0.06 -0.04 1.21 1.38 1bakA15 ILE 631 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 1bakA15 ILE 631 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 1bakA15 LEU 632 H -0.03 0.56 0.28 -0.55 8.37 8.64 1bakA15 LEU 632 HA -0.07 0.13 1.14 -0.75 4.35 4.79 1bakA15 LEU 632 HB2 -0.27 0.13 0.13 -0.04 1.64 1.59 1bakA15 LEU 632 HB3 -0.25 -0.10 0.12 -0.04 1.64 1.37 1bakA15 LEU 632 HG -0.13 -0.01 -0.05 -0.04 1.64 1.41 1bakA15 LEU 632 HD13 -0.34 -0.00 -0.13 -0.04 0.93 0.42 1bakA15 LEU 632 HD23 -0.08 0.00 -0.31 -0.04 0.89 0.46 1bakA15 GLN 633 H -0.18 0.76 0.37 -0.55 8.47 8.86 1bakA15 GLN 633 HA -0.19 0.07 0.80 -0.75 4.36 4.29 1bakA15 GLN 633 HB2 -0.31 -0.01 -0.06 -0.04 2.15 1.73 1bakA15 GLN 633 HB3 -0.47 -0.01 -0.05 -0.04 2.02 1.44 1bakA15 GLN 633 HG2 -0.62 0.12 0.00 -0.04 2.40 1.87 1bakA15 GLN 633 HG3 -0.38 -0.02 -0.09 -0.04 2.39 1.86 1bakA15 GLN 633 HE21 -0.25 0.06 -0.00 -0.04 6.97 6.74 1bakA15 GLN 633 HE22 -0.14 -0.04 -0.01 -0.04 7.69 7.45 1bakA15 CYS 634 H -0.21 0.36 0.23 -0.55 8.50 8.33 1bakA15 CYS 634 HA -0.22 0.11 0.89 -0.75 4.58 4.61 1bakA15 CYS 634 HB2 -0.15 -0.04 0.01 -0.04 2.97 2.75 1bakA15 CYS 634 HB3 -0.11 -0.14 0.05 -0.04 2.97 2.73 1bakA15 ASP 635 H -0.18 0.14 0.16 -0.55 8.40 7.98 1bakA15 ASP 635 HA -0.15 0.14 0.40 -0.75 4.63 4.26 1bakA15 ASP 635 HB2 -0.14 -0.04 0.15 -0.04 2.71 2.64 1bakA15 ASP 635 HB3 -0.08 0.01 -0.05 -0.04 2.70 2.54 1bakA15 SER 636 H -0.09 -0.09 -0.30 -0.55 8.46 7.43 1bakA15 SER 636 HA -0.04 0.22 0.69 -0.75 4.49 4.61 1bakA15 SER 636 HB2 -0.01 -0.14 -0.02 -0.04 3.95 3.74 1bakA15 SER 636 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 1bakA15 ASP 637 H -0.02 0.13 0.17 -0.55 8.40 8.13 1bakA15 ASP 637 HA -0.04 0.23 0.64 -0.75 4.63 4.72 1bakA15 ASP 637 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.80 1bakA15 ASP 637 HB3 -0.02 0.01 -0.03 -0.04 2.70 2.63 1bakA15 PRO 638 HA 0.00 0.17 0.53 -0.51 4.44 4.63 1bakA15 PRO 638 HB2 -0.00 0.08 -0.00 -0.04 2.28 2.31 1bakA15 PRO 638 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1bakA15 PRO 638 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 1bakA15 PRO 638 HG3 -0.01 0.14 0.10 -0.04 2.03 2.22 1bakA15 PRO 638 HD2 -0.01 -0.06 0.21 -0.04 3.68 3.78 1bakA15 PRO 638 HD3 -0.01 0.19 0.25 -0.04 3.65 4.03 1bakA15 GLU 639 H 0.03 0.13 -0.06 -0.55 8.60 8.15 1bakA15 GLU 639 HA 0.15 0.10 0.26 -0.75 4.29 4.05 1bakA15 GLU 639 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 1bakA15 GLU 639 HB3 0.02 -0.11 -0.01 -0.04 1.99 1.85 1bakA15 GLU 639 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 1bakA15 GLU 639 HG3 0.46 0.02 -0.13 -0.04 2.34 2.64 1bakA15 LEU 640 H 0.03 0.14 -0.24 -0.55 8.37 7.75 1bakA15 LEU 640 HA 0.10 0.03 0.30 -0.75 4.35 4.03 1bakA15 LEU 640 HB2 -0.07 -0.00 0.04 -0.04 1.64 1.57 1bakA15 LEU 640 HB3 -0.03 0.10 -0.05 -0.04 1.64 1.62 1bakA15 LEU 640 HG -0.12 0.02 -0.08 -0.04 1.64 1.42 1bakA15 LEU 640 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.77 1bakA15 LEU 640 HD23 -0.28 -0.00 -0.20 -0.04 0.89 0.37 1bakA15 VAL 641 H 0.03 0.18 -0.36 -0.55 8.24 7.54 1bakA15 VAL 641 HA 0.02 -0.03 0.37 -0.75 4.13 3.73 1bakA15 VAL 641 HB 0.01 0.18 0.44 -0.04 2.12 2.71 1bakA15 VAL 641 HG13 -0.00 -0.06 -0.09 -0.04 0.97 0.78 1bakA15 VAL 641 HG23 -0.00 -0.03 0.05 -0.04 0.95 0.93 1bakA15 GLN 642 H 0.04 0.82 -0.11 -0.55 8.47 8.68 1bakA15 GLN 642 HA -0.03 -0.01 0.41 -0.75 4.36 3.97 1bakA15 GLN 642 HB2 -0.02 -0.01 -0.06 -0.04 2.15 2.01 1bakA15 GLN 642 HB3 -0.14 0.01 -0.11 -0.04 2.02 1.73 1bakA15 GLN 642 HG2 -0.10 0.03 -0.03 -0.04 2.40 2.25 1bakA15 GLN 642 HG3 -0.07 -0.02 0.03 -0.04 2.39 2.30 1bakA15 GLN 642 HE21 -0.07 0.04 -0.04 -0.04 6.97 6.86 1bakA15 GLN 642 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 1bakA15 TRP 643 H 0.25 0.70 -0.09 -0.55 7.97 8.29 1bakA15 TRP 643 HA -0.05 -0.02 0.30 -0.75 4.62 4.10 1bakA15 TRP 643 HB2 -0.07 0.03 0.16 -0.04 3.23 3.31 1bakA15 TRP 643 HB3 -0.07 -0.04 -0.08 -0.04 3.23 3.00 1bakA15 TRP 643 HD1 -0.07 0.02 -0.50 -0.04 7.22 6.64 1bakA15 TRP 643 HE1 -0.09 -0.01 -0.31 -0.04 10.20 9.75 1bakA15 TRP 643 HE3 -0.03 0.02 -0.08 -0.04 7.59 7.46 1bakA15 TRP 643 HZ2 -0.07 -0.06 -0.42 -0.04 7.44 6.85 1bakA15 TRP 643 HZ3 0.11 0.01 -0.16 -0.04 7.13 7.04 1bakA15 TRP 643 HH2 0.13 -0.06 -0.48 -0.04 7.19 6.75 1bakA15 LYS 644 H 0.12 0.89 -0.14 -0.55 8.42 8.74 1bakA15 LYS 644 HA 0.01 -0.03 0.43 -0.75 4.32 3.98 1bakA15 LYS 644 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 1bakA15 LYS 644 HB3 0.01 0.17 0.20 -0.04 1.79 2.13 1bakA15 LYS 644 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.35 1bakA15 LYS 644 HG3 -0.02 -0.15 -0.01 -0.04 1.46 1.24 1bakA15 LYS 644 HD2 0.03 0.04 -0.32 -0.04 1.69 1.39 1bakA15 LYS 644 HD3 0.03 0.03 -0.09 -0.04 1.68 1.61 1bakA15 LYS 644 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 1bakA15 LYS 644 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1bakA15 LYS 645 H -0.02 0.64 0.08 -0.55 8.42 8.57 1bakA15 LYS 645 HA -0.05 -0.03 0.37 -0.75 4.32 3.86 1bakA15 LYS 645 HB2 -0.03 0.07 0.17 -0.04 1.87 2.03 1bakA15 LYS 645 HB3 -0.06 0.08 0.13 -0.04 1.79 1.89 1bakA15 LYS 645 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.42 1bakA15 LYS 645 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 1bakA15 LYS 645 HD2 -0.06 0.00 -0.09 -0.04 1.69 1.51 1bakA15 LYS 645 HD3 -0.06 0.03 -0.38 -0.04 1.68 1.22 1bakA15 LYS 645 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1bakA15 LYS 645 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1bakA15 GLU 646 H -0.09 0.64 -0.27 -0.55 8.60 8.33 1bakA15 GLU 646 HA -0.10 0.02 0.47 -0.75 4.29 3.92 1bakA15 GLU 646 HB2 -0.19 0.10 0.06 -0.04 2.09 2.02 1bakA15 GLU 646 HB3 -0.14 -0.03 -0.01 -0.04 1.99 1.76 1bakA15 GLU 646 HG2 -0.20 -0.04 -0.10 -0.04 2.34 1.96 1bakA15 GLU 646 HG3 -0.12 -0.02 -0.02 -0.04 2.34 2.14 1bakA15 LEU 647 H -0.10 0.42 -0.16 -0.55 8.37 7.98 1bakA15 LEU 647 HA -0.32 0.01 0.53 -0.75 4.35 3.81 1bakA15 LEU 647 HB2 -0.09 -0.01 0.34 -0.04 1.64 1.85 1bakA15 LEU 647 HB3 -0.47 -0.12 0.01 -0.04 1.64 1.02 1bakA15 LEU 647 HG 0.24 0.12 -0.01 -0.04 1.64 1.95 1bakA15 LEU 647 HD13 0.17 -0.05 -0.15 -0.04 0.93 0.87 1bakA15 LEU 647 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.96 1bakA15 ARG 648 H -0.23 0.93 0.18 -0.55 8.46 8.79 1bakA15 ARG 648 HA -0.21 -0.06 0.32 -0.75 4.34 3.64 1bakA15 ARG 648 HB2 -0.08 0.05 0.01 -0.04 1.90 1.84 1bakA15 ARG 648 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 1bakA15 ARG 648 HG2 0.00 -0.02 0.02 -0.04 1.67 1.64 1bakA15 ARG 648 HG3 0.01 -0.05 0.08 -0.04 1.67 1.66 1bakA15 ARG 648 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 1bakA15 ARG 648 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1bakA15 ASP 649 H -0.13 0.48 -0.26 -0.55 8.40 7.95 1bakA15 ASP 649 HA -0.04 -0.04 0.40 -0.75 4.63 4.20 1bakA15 ASP 649 HB2 -0.06 0.11 0.16 -0.04 2.71 2.88 1bakA15 ASP 649 HB3 -0.07 0.14 0.08 -0.04 2.70 2.81 1bakA15 ALA 650 H -0.16 0.46 -0.22 -0.55 8.40 7.94 1bakA15 ALA 650 HA 0.02 -0.04 0.37 -0.75 4.34 3.94 1bakA15 ALA 650 HB3 -0.05 0.05 0.18 -0.04 1.41 1.55 1bakA15 TYR 651 H -0.23 0.58 -0.12 -0.55 8.29 7.97 1bakA15 TYR 651 HA 0.03 0.31 0.56 -0.75 4.56 4.71 1bakA15 TYR 651 HB2 0.03 0.10 0.03 -0.04 3.06 3.17 1bakA15 TYR 651 HB3 0.03 0.02 -0.07 -0.04 2.98 2.92 1bakA15 TYR 651 HD2 0.04 -0.03 -0.18 -0.04 7.15 6.94 1bakA15 TYR 651 HE2 0.05 0.00 -0.08 -0.04 6.85 6.79 1bakA15 ARG 652 H 0.06 0.71 0.02 -0.55 8.46 8.70 1bakA15 ARG 652 HA 0.07 0.02 0.45 -0.75 4.34 4.12 1bakA15 ARG 652 HB2 0.01 -0.03 0.29 -0.04 1.90 2.13 1bakA15 ARG 652 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 1bakA15 ARG 652 HG2 0.03 -0.05 0.02 -0.04 1.67 1.63 1bakA15 ARG 652 HG3 0.05 0.11 0.04 -0.04 1.67 1.83 1bakA15 ARG 652 HD2 -0.02 -0.14 -0.50 -0.04 3.22 2.53 1bakA15 ARG 652 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.06 1bakA15 GLU 653 H 0.02 0.82 0.20 -0.55 8.60 9.09 1bakA15 GLU 653 HA 0.01 -0.07 0.32 -0.75 4.29 3.81 1bakA15 GLU 653 HB2 0.02 0.24 0.11 -0.04 2.09 2.42 1bakA15 GLU 653 HB3 0.02 0.03 -0.03 -0.04 1.99 1.96 1bakA15 GLU 653 HG2 0.00 0.00 0.00 -0.04 2.34 2.31 1bakA15 GLU 653 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1bakA15 ALA 654 H 0.06 0.50 -0.26 -0.55 8.40 8.16 1bakA15 ALA 654 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 1bakA15 ALA 654 HB3 0.07 0.05 0.14 -0.04 1.41 1.63 1bakA15 GLN 655 H 0.05 0.50 -0.36 -0.55 8.47 8.12 1bakA15 GLN 655 HA 0.02 0.04 0.48 -0.75 4.36 4.15 1bakA15 GLN 655 HB2 0.04 0.12 0.36 -0.04 2.15 2.62 1bakA15 GLN 655 HB3 0.03 -0.11 0.05 -0.04 2.02 1.94 1bakA15 GLN 655 HG2 0.03 -0.08 0.00 -0.04 2.40 2.30 1bakA15 GLN 655 HG3 0.06 0.34 0.13 -0.04 2.39 2.88 1bakA15 GLN 655 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 1bakA15 GLN 655 HE22 0.03 -0.02 0.08 -0.04 7.69 7.74 1bakA15 GLN 656 H 0.02 0.51 0.15 -0.55 8.47 8.61 1bakA15 GLN 656 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 1bakA15 GLN 656 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1bakA15 GLN 656 HB3 0.01 -0.04 0.09 -0.04 2.02 2.05 1bakA15 GLN 656 HG2 0.01 -0.06 -0.19 -0.04 2.40 2.12 1bakA15 GLN 656 HG3 0.01 0.30 -0.04 -0.04 2.39 2.62 1bakA15 GLN 656 HE21 0.01 0.05 -0.04 -0.04 6.97 6.94 1bakA15 GLN 656 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 1bakA15 LEU 657 H 0.01 0.60 -0.76 -0.55 8.37 7.68 1bakA15 LEU 657 HA 0.00 0.02 0.68 -0.75 4.35 4.30 1bakA15 LEU 657 HB2 0.00 0.08 -0.03 -0.04 1.64 1.65 1bakA15 LEU 657 HB3 -0.00 -0.10 0.03 -0.04 1.64 1.52 1bakA15 LEU 657 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1bakA15 LEU 657 HD13 0.01 -0.06 -0.29 -0.04 0.93 0.55 1bakA15 LEU 657 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 1bakA15 VAL 658 H 0.01 0.55 -0.12 -0.55 8.24 8.13 1bakA15 VAL 658 HA -0.00 0.11 0.83 -0.75 4.13 4.31 1bakA15 VAL 658 HB -0.01 0.14 0.13 -0.04 2.12 2.35 1bakA15 VAL 658 HG13 0.01 -0.04 0.07 -0.04 0.97 0.97 1bakA15 VAL 658 HG23 -0.01 -0.05 0.08 -0.04 0.95 0.94 1bakA15 GLN 659 H 0.01 0.12 -0.33 -0.55 8.47 7.72 1bakA15 GLN 659 HA 0.01 0.08 0.55 -0.75 4.36 4.24 1bakA15 GLN 659 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1bakA15 GLN 659 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.93 1bakA15 GLN 659 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 1bakA15 GLN 659 HG3 0.01 -0.07 -0.11 -0.04 2.39 2.18 1bakA15 GLN 659 HE21 0.01 0.06 0.06 -0.04 6.97 7.05 1bakA15 GLN 659 HE22 0.01 -0.04 0.00 -0.04 7.69 7.61 1bakA15 ARG 660 H 0.00 0.18 -0.09 -0.55 8.46 8.01 1bakA15 ARG 660 HA 0.00 0.05 0.38 -0.75 4.34 4.02 1bakA15 ARG 660 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 1bakA15 ARG 660 HB3 0.00 -0.03 0.10 -0.04 1.80 1.83 1bakA15 ARG 660 HG2 0.00 -0.02 0.02 -0.04 1.67 1.64 1bakA15 ARG 660 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 1bakA15 ARG 660 HD2 0.00 0.06 0.06 -0.04 3.22 3.30 1bakA15 ARG 660 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1bakA15 VAL 661 H 0.00 0.75 0.21 -0.55 8.24 8.65 1bakA15 VAL 661 HA 0.00 0.12 0.41 -0.75 4.13 3.91 1bakA15 VAL 661 HB 0.00 -0.06 0.14 -0.04 2.12 2.16 1bakA15 VAL 661 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.77 1bakA15 VAL 661 HG23 0.00 0.03 0.02 -0.04 0.95 0.97 1bakA15 PRO 662 HA 0.01 0.00 0.55 -0.51 4.44 4.49 1bakA15 PRO 662 HB2 0.01 -0.12 0.07 -0.04 2.28 2.19 1bakA15 PRO 662 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1bakA15 PRO 662 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1bakA15 PRO 662 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1bakA15 PRO 662 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 1bakA15 PRO 662 HD3 0.01 0.31 0.28 -0.04 3.65 4.20 1bakA15 LYS 663 H 0.00 0.15 0.23 -0.55 8.42 8.25 1bakA15 LYS 663 HA 0.00 0.21 0.61 -0.75 4.32 4.39 1bakA15 LYS 663 HB2 0.00 0.10 0.08 -0.04 1.87 2.01 1bakA15 LYS 663 HB3 0.00 -0.09 0.20 -0.04 1.79 1.86 1bakA15 LYS 663 HG2 0.00 0.02 -0.27 -0.04 1.46 1.17 1bakA15 LYS 663 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 1bakA15 LYS 663 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1bakA15 LYS 663 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1bakA15 LYS 663 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1bakA15 LYS 663 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1bakA15 MET 664 H 0.00 0.07 0.09 -0.55 8.47 8.09 1bakA15 MET 664 HA 0.00 0.15 0.42 -0.75 4.52 4.34 1bakA15 MET 664 HB2 0.00 -0.05 -0.02 -0.04 2.15 2.04 1bakA15 MET 664 HB3 0.00 0.06 0.02 -0.04 2.03 2.07 1bakA15 MET 664 HG2 0.00 -0.06 0.02 -0.04 2.63 2.55 1bakA15 MET 664 HG3 0.00 0.01 0.02 -0.04 2.56 2.55 1bakA15 MET 664 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 1bakA15 LYS 665 H 0.01 -0.11 -0.83 -0.55 8.42 6.93 1bakA15 LYS 665 HA 0.01 0.02 0.17 -0.75 4.32 3.77 1bakA15 LYS 665 HB2 0.01 0.21 -0.31 -0.04 1.87 1.74 1bakA15 LYS 665 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 1bakA15 LYS 665 HG2 0.01 0.15 -0.13 -0.04 1.46 1.45 1bakA15 LYS 665 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 1bakA15 LYS 665 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1bakA15 LYS 665 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1bakA15 LYS 665 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1bakA15 LYS 665 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1bakA15 ASN 666 H 0.01 0.10 -0.06 -0.55 8.53 8.04 1bakA15 ASN 666 HA 0.01 0.19 0.57 -0.75 4.76 4.77 1bakA15 ASN 666 HB2 0.01 -0.00 0.15 -0.04 2.88 2.99 1bakA15 ASN 666 HB3 0.01 0.05 0.17 -0.04 2.79 2.98 1bakA15 ASN 666 HD21 0.00 0.03 -0.00 -0.04 7.03 7.03 1bakA15 ASN 666 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1bakA15 LYS 667 H 0.01 0.39 -0.43 -0.55 8.42 7.84 1bakA15 LYS 667 HA 0.01 0.12 0.58 -0.75 4.32 4.27 1bakA15 LYS 667 HB2 0.01 -0.10 -0.28 -0.04 1.87 1.47 1bakA15 LYS 667 HB3 0.01 0.03 -0.03 -0.04 1.79 1.76 1bakA15 LYS 667 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1bakA15 LYS 667 HG3 0.01 -0.01 0.19 -0.04 1.46 1.61 1bakA15 LYS 667 HD2 0.01 -0.11 -0.32 -0.04 1.69 1.22 1bakA15 LYS 667 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1bakA15 LYS 667 HE2 0.01 -0.02 0.15 -0.04 2.99 3.09 1bakA15 LYS 667 HE3 0.01 -0.04 0.10 -0.04 2.99 3.01 1bakA15 PRO 668 HA 0.01 0.15 0.46 -0.51 4.44 4.55 1bakA15 PRO 668 HB2 0.01 0.01 0.20 -0.04 2.28 2.46 1bakA15 PRO 668 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1bakA15 PRO 668 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 1bakA15 PRO 668 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 1bakA15 PRO 668 HD2 0.01 0.06 -0.12 -0.04 3.68 3.59 1bakA15 PRO 668 HD3 0.01 0.12 0.04 -0.04 3.65 3.78 1bakA15 ARG 669 H 0.01 0.43 -0.84 -0.55 8.46 7.50 1bakA15 ARG 669 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1bakA15 ARG 669 HB2 0.00 -0.07 0.00 -0.04 1.90 1.80 1bakA15 ARG 669 HB3 0.00 0.04 0.07 -0.04 1.80 1.87 1bakA15 ARG 669 HG2 0.00 0.03 -0.12 -0.04 1.67 1.55 1bakA15 ARG 669 HG3 0.00 -0.05 -0.06 -0.04 1.67 1.52 1bakA15 ARG 669 HD2 0.00 0.03 -0.01 -0.04 3.22 3.21 1bakA15 ARG 669 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1bakA15 SER 670 H 0.00 0.05 0.13 -0.55 8.46 8.10 1bakA15 SER 670 HA 0.00 0.15 0.22 -0.75 4.49 4.11 1bakA15 SER 670 HB2 0.00 0.06 0.11 -0.04 3.95 4.08 1bakA15 SER 670 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98