============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 5 0.840 64.354 39.502 31.364 -99.200 -91.000 HIS 11 0.900 69.800 17.076 36.771 -99.200 -91.000 TYR 14 0.840 73.275 22.915 40.051 -99.200 -91.000 TYR 24 0.840 73.525 36.435 34.320 -99.200 -91.000 HIS 29 0.900 69.716 23.782 50.002 -99.200 -91.000 TYR 37 0.840 72.835 35.167 57.414 -99.200 -91.000 TYR 39 0.840 61.903 36.021 58.778 -99.200 -91.000 PHE 40 1.000 64.695 32.123 60.184 -99.200 -91.000 PHE 60 1.000 67.010 21.254 76.279 -99.200 -91.000 HIS 61 0.900 68.217 16.362 83.067 -99.200 -91.000 TYR 62 0.840 73.049 20.834 78.319 -99.200 -91.000 HIS 73 0.900 79.995 31.120 76.252 -99.200 -91.000 PHE 83 1.000 64.197 33.947 75.471 -99.200 -91.000 PHE 87 1.000 63.757 21.611 87.186 -99.200 -91.000 TYR 92 0.840 71.613 25.338 82.691 -99.200 -91.000 HIS 97 0.900 59.273 28.679 70.798 -99.200 -91.000 TRP 100 1.040 61.597 35.901 66.069 -99.200 -91.000 TRP6 100 1.020 63.750 34.932 66.085 -99.200 -91.000 PHE 101 1.000 63.988 30.320 68.369 -99.200 -91.000 HIS 142 0.900 61.347 18.579 40.730 -99.200 -91.000 PHE 162 1.000 76.168 39.585 42.933 -99.200 -91.000 HIS 166 0.900 76.924 27.509 55.291 -99.200 -91.000 HIS 173 0.900 77.242 36.403 32.933 -99.200 -91.000 HIS 174 0.900 79.556 29.785 32.118 -99.200 -91.000 TYR 177 0.840 85.416 37.628 24.236 -99.200 -91.000 PHE 183 1.000 79.165 26.193 22.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gabB1 VAL 436 HA 0.17 -0.09 0.15 -0.75 4.13 3.61 3gabB1 VAL 436 HB -0.12 -0.00 0.02 -0.04 2.12 1.97 3gabB1 VAL 436 HG13 -0.12 0.02 -0.22 -0.04 0.97 0.61 3gabB1 VAL 436 HG23 -0.34 -0.00 -0.07 -0.04 0.95 0.50 3gabB1 PRO 437 HA -0.06 0.04 0.50 -0.51 4.44 4.41 3gabB1 PRO 437 HB2 -0.18 0.03 -0.17 -0.04 2.28 1.91 3gabB1 PRO 437 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 3gabB1 PRO 437 HG2 -0.07 -0.03 -0.05 -0.04 2.03 1.84 3gabB1 PRO 437 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 3gabB1 PRO 437 HD2 -0.13 0.06 0.04 -0.04 3.68 3.61 3gabB1 PRO 437 HD3 0.10 0.15 0.09 -0.04 3.65 3.95 3gabB1 ILE 438 H -0.09 0.06 0.13 -0.55 8.25 7.79 3gabB1 ILE 438 HA -0.21 0.09 0.42 -0.75 4.18 3.72 3gabB1 ILE 438 HB -0.11 -0.08 0.15 -0.04 1.89 1.81 3gabB1 ILE 438 HG12 -0.12 0.08 0.04 -0.04 1.49 1.44 3gabB1 ILE 438 HG13 -0.07 0.01 0.08 -0.04 1.21 1.19 3gabB1 ILE 438 HG23 -0.53 -0.01 -0.19 -0.04 0.93 0.17 3gabB1 ILE 438 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 3gabB1 MET 439 H -0.32 0.19 0.17 -0.55 8.47 7.96 3gabB1 MET 439 HA -0.27 0.22 0.91 -0.75 4.52 4.62 3gabB1 MET 439 HB2 -0.21 -0.01 -0.02 -0.04 2.15 1.87 3gabB1 MET 439 HB3 -0.15 -0.11 -0.14 -0.04 2.03 1.59 3gabB1 MET 439 HG2 -0.72 -0.08 -0.30 -0.04 2.63 1.50 3gabB1 MET 439 HG3 -0.41 0.39 -0.39 -0.04 2.56 2.10 3gabB1 MET 439 HE3 -0.52 -0.00 -0.16 -0.04 2.10 1.38 3gabB1 TYR 440 H 0.06 0.54 0.30 -0.55 8.29 8.65 3gabB1 TYR 440 HA 0.00 0.21 0.98 -0.75 4.56 4.99 3gabB1 TYR 440 HB2 0.03 -0.01 0.16 -0.04 3.06 3.19 3gabB1 TYR 440 HB3 0.01 0.04 0.07 -0.04 2.98 3.06 3gabB1 TYR 440 HD2 0.01 0.11 0.06 -0.04 7.15 7.29 3gabB1 TYR 440 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.75 3gabB1 PRO 441 HA 0.06 0.08 0.46 -0.51 4.44 4.53 3gabB1 PRO 441 HB2 0.05 -0.01 0.03 -0.04 2.28 2.31 3gabB1 PRO 441 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 3gabB1 PRO 441 HG2 0.04 0.11 0.14 -0.04 2.03 2.28 3gabB1 PRO 441 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3gabB1 PRO 441 HD2 0.12 0.08 0.23 -0.04 3.68 4.06 3gabB1 PRO 441 HD3 0.04 0.28 0.33 -0.04 3.65 4.26 3gabB1 ILE 442 H 0.07 0.78 0.57 -0.55 8.25 9.12 3gabB1 ILE 442 HA 0.06 0.16 0.91 -0.75 4.18 4.55 3gabB1 ILE 442 HB 0.06 0.02 0.02 -0.04 1.89 1.95 3gabB1 ILE 442 HG12 0.07 0.02 -0.07 -0.04 1.49 1.46 3gabB1 ILE 442 HG13 0.09 0.01 -0.17 -0.04 1.21 1.10 3gabB1 ILE 442 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 3gabB1 ILE 442 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 3gabB1 GLY 443 H 0.05 0.39 0.44 -0.55 8.43 8.77 3gabB1 GLY 443 HA2 0.04 -0.01 0.36 -0.51 4.01 3.90 3gabB1 GLY 443 HA3 0.04 0.15 0.58 -0.51 4.01 4.26 3gabB1 GLN 444 H 0.05 0.19 0.26 -0.55 8.47 8.42 3gabB1 GLN 444 HA 0.06 0.19 1.04 -0.75 4.36 4.89 3gabB1 GLN 444 HB2 0.06 0.07 0.20 -0.04 2.15 2.45 3gabB1 GLN 444 HB3 0.05 -0.01 0.05 -0.04 2.02 2.08 3gabB1 GLN 444 HG2 0.07 -0.02 0.06 -0.04 2.40 2.47 3gabB1 GLN 444 HG3 0.07 -0.04 0.11 -0.04 2.39 2.50 3gabB1 GLN 444 HE21 0.29 -0.01 -0.05 -0.04 6.97 7.16 3gabB1 GLN 444 HE22 0.13 0.06 0.00 -0.04 7.69 7.85 3gabB1 MET 445 H 0.07 0.62 0.36 -0.55 8.47 8.97 3gabB1 MET 445 HA 0.03 0.13 0.73 -0.75 4.52 4.66 3gabB1 MET 445 HB2 -0.35 0.03 0.07 -0.04 2.15 1.86 3gabB1 MET 445 HB3 -0.06 0.10 -0.09 -0.04 2.03 1.94 3gabB1 MET 445 HG2 0.06 0.01 -0.03 -0.04 2.63 2.63 3gabB1 MET 445 HG3 0.02 -0.07 0.02 -0.04 2.56 2.49 3gabB1 MET 445 HE3 -0.56 0.01 -0.06 -0.04 2.10 1.45 3gabB1 HIS 446 H 0.23 0.22 0.14 -0.55 8.41 8.46 3gabB1 HIS 446 HA 0.09 0.08 0.33 -0.75 4.63 4.38 3gabB1 HIS 446 HB2 0.06 0.08 -0.03 -0.04 3.26 3.33 3gabB1 HIS 446 HB3 0.03 0.07 0.17 -0.04 3.20 3.44 3gabB1 HIS 446 HD2 0.13 0.03 -0.04 -0.04 6.97 7.04 3gabB1 HIS 446 HE1 0.05 0.03 0.00 -0.04 7.75 7.79 3gabB1 GLY 447 H 0.14 -0.05 -0.53 -0.55 8.43 7.44 3gabB1 GLY 447 HA2 -0.07 -0.04 0.12 -0.51 4.01 3.51 3gabB1 GLY 447 HA3 -0.34 0.13 0.12 -0.51 4.01 3.42 3gabB1 THR 448 H -0.03 0.25 -0.21 -0.55 8.28 7.73 3gabB1 THR 448 HA -0.16 0.21 1.01 -0.75 4.39 4.70 3gabB1 THR 448 HB -0.46 -0.08 0.08 -0.04 4.32 3.82 3gabB1 THR 448 HG23 -0.11 0.16 -0.13 -0.04 1.22 1.10 3gabB1 TYR 449 H -0.00 0.34 0.31 -0.55 8.29 8.39 3gabB1 TYR 449 HA 0.03 0.27 1.22 -0.75 4.56 5.33 3gabB1 TYR 449 HB2 -0.02 -0.05 0.11 -0.04 3.06 3.05 3gabB1 TYR 449 HB3 0.01 0.05 0.02 -0.04 2.98 3.02 3gabB1 TYR 449 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 3gabB1 TYR 449 HE2 0.05 0.02 -0.05 -0.04 6.85 6.82 3gabB1 ILE 450 H 0.16 0.76 0.46 -0.55 8.25 9.08 3gabB1 ILE 450 HA 0.08 0.14 1.14 -0.75 4.18 4.78 3gabB1 ILE 450 HB 0.07 0.01 0.14 -0.04 1.89 2.06 3gabB1 ILE 450 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 3gabB1 ILE 450 HG13 0.05 -0.05 -0.22 -0.04 1.21 0.94 3gabB1 ILE 450 HG23 0.05 0.01 -0.15 -0.04 0.93 0.79 3gabB1 ILE 450 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 3gabB1 LEU 451 H 0.07 0.75 0.45 -0.55 8.37 9.09 3gabB1 LEU 451 HA 0.09 0.38 1.18 -0.75 4.35 5.25 3gabB1 LEU 451 HB2 0.06 -0.07 0.10 -0.04 1.64 1.69 3gabB1 LEU 451 HB3 0.06 0.05 0.06 -0.04 1.64 1.77 3gabB1 LEU 451 HG 0.06 -0.11 -0.45 -0.04 1.64 1.10 3gabB1 LEU 451 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 3gabB1 LEU 451 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 3gabB1 ALA 452 H 0.14 0.70 0.42 -0.55 8.40 9.11 3gabB1 ALA 452 HA 0.11 0.16 0.85 -0.75 4.34 4.69 3gabB1 ALA 452 HB3 0.06 -0.02 -0.23 -0.04 1.41 1.18 3gabB1 GLN 453 H 0.17 0.44 0.33 -0.55 8.47 8.87 3gabB1 GLN 453 HA 0.37 0.18 0.82 -0.75 4.36 4.98 3gabB1 GLN 453 HB2 0.15 0.09 0.17 -0.04 2.15 2.52 3gabB1 GLN 453 HB3 0.14 0.01 -0.06 -0.04 2.02 2.06 3gabB1 GLN 453 HG2 0.09 -0.02 -0.09 -0.04 2.40 2.35 3gabB1 GLN 453 HG3 0.14 0.06 -0.05 -0.04 2.39 2.50 3gabB1 GLN 453 HE21 0.05 -0.05 -0.06 -0.04 6.97 6.87 3gabB1 GLN 453 HE22 0.14 0.11 -0.05 -0.04 7.69 7.85 3gabB1 ASN 454 H 0.29 0.53 0.34 -0.55 8.53 9.15 3gabB1 ASN 454 HA 0.26 0.13 0.30 -0.75 4.76 4.70 3gabB1 ASN 454 HB2 0.18 -0.12 0.28 -0.04 2.88 3.18 3gabB1 ASN 454 HB3 0.15 0.34 0.23 -0.04 2.79 3.47 3gabB1 ASN 454 HD21 0.13 -0.02 -0.13 -0.04 7.03 6.97 3gabB1 ASN 454 HD22 -0.02 0.30 -0.11 -0.04 7.74 7.86 3gabB1 GLU 455 H 0.14 0.21 0.17 -0.55 8.60 8.58 3gabB1 GLU 455 HA 0.08 0.14 0.45 -0.75 4.29 4.21 3gabB1 GLU 455 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 3gabB1 GLU 455 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 3gabB1 GLU 455 HG2 0.08 0.03 -0.32 -0.04 2.34 2.09 3gabB1 GLU 455 HG3 0.06 0.03 -0.02 -0.04 2.34 2.36 3gabB1 ASN 456 H 0.17 0.04 -0.29 -0.55 8.53 7.90 3gabB1 ASN 456 HA 0.12 0.10 0.61 -0.75 4.76 4.84 3gabB1 ASN 456 HB2 0.19 0.04 -0.08 -0.04 2.88 2.99 3gabB1 ASN 456 HB3 0.11 -0.01 0.00 -0.04 2.79 2.85 3gabB1 ASN 456 HD21 0.05 0.03 -0.02 -0.04 7.03 7.06 3gabB1 ASN 456 HD22 0.12 0.06 -0.06 -0.04 7.74 7.81 3gabB1 GLY 457 H 0.21 0.19 -0.19 -0.55 8.43 8.09 3gabB1 GLY 457 HA2 0.06 0.04 0.19 -0.51 4.01 3.79 3gabB1 GLY 457 HA3 0.03 0.17 0.85 -0.51 4.01 4.55 3gabB1 LEU 458 H -0.15 0.72 0.29 -0.55 8.37 8.69 3gabB1 LEU 458 HA 0.07 0.22 0.93 -0.75 4.35 4.82 3gabB1 LEU 458 HB2 0.03 -0.01 0.06 -0.04 1.64 1.69 3gabB1 LEU 458 HB3 0.00 -0.00 0.18 -0.04 1.64 1.77 3gabB1 LEU 458 HG 0.01 -0.02 -0.35 -0.04 1.64 1.23 3gabB1 LEU 458 HD13 0.07 0.04 0.09 -0.04 0.93 1.09 3gabB1 LEU 458 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 3gabB1 TYR 459 H 0.20 0.69 0.37 -0.55 8.29 9.00 3gabB1 TYR 459 HA 0.07 0.29 1.07 -0.75 4.56 5.24 3gabB1 TYR 459 HB2 0.06 -0.10 -0.09 -0.04 3.06 2.89 3gabB1 TYR 459 HB3 0.05 0.05 -0.13 -0.04 2.98 2.91 3gabB1 TYR 459 HD2 0.08 0.02 -0.29 -0.04 7.15 6.91 3gabB1 TYR 459 HE2 -0.14 -0.08 -0.22 -0.04 6.85 6.37 3gabB1 ILE 460 H 0.04 0.81 0.36 -0.55 8.25 8.92 3gabB1 ILE 460 HA 0.07 0.32 1.15 -0.75 4.18 4.97 3gabB1 ILE 460 HB -0.05 -0.06 0.14 -0.04 1.89 1.88 3gabB1 ILE 460 HG12 0.01 0.04 -0.13 -0.04 1.49 1.36 3gabB1 ILE 460 HG13 -0.08 -0.02 -0.19 -0.04 1.21 0.88 3gabB1 ILE 460 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3gabB1 ILE 460 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.72 3gabB1 ILE 461 H 0.12 0.67 0.38 -0.55 8.25 8.87 3gabB1 ILE 461 HA 0.11 0.35 1.21 -0.75 4.18 5.10 3gabB1 ILE 461 HB 0.07 -0.10 0.06 -0.04 1.89 1.88 3gabB1 ILE 461 HG12 0.04 0.06 -0.17 -0.04 1.49 1.38 3gabB1 ILE 461 HG13 0.10 0.07 -0.31 -0.04 1.21 1.03 3gabB1 ILE 461 HG23 0.05 0.01 -0.30 -0.04 0.93 0.65 3gabB1 ILE 461 HD13 0.08 -0.00 -0.35 -0.04 0.88 0.56 3gabB1 ASP 462 H 0.13 0.72 0.29 -0.55 8.40 8.99 3gabB1 ASP 462 HA 0.19 0.10 0.77 -0.75 4.63 4.93 3gabB1 ASP 462 HB2 0.21 0.05 0.14 -0.04 2.71 3.07 3gabB1 ASP 462 HB3 0.11 0.09 0.31 -0.04 2.70 3.17 3gabB1 GLN 463 H 0.02 0.55 0.42 -0.55 8.47 8.91 3gabB1 GLN 463 HA 0.02 0.01 0.25 -0.75 4.36 3.88 3gabB1 GLN 463 HB2 0.01 -0.07 -0.10 -0.04 2.15 1.95 3gabB1 GLN 463 HB3 -0.03 0.12 0.09 -0.04 2.02 2.17 3gabB1 GLN 463 HG2 0.00 0.03 -0.26 -0.04 2.40 2.14 3gabB1 GLN 463 HG3 0.00 -0.07 -0.07 -0.04 2.39 2.21 3gabB1 GLN 463 HE21 -0.04 0.46 0.02 -0.04 6.97 7.36 3gabB1 GLN 463 HE22 -0.01 -0.07 -0.06 -0.04 7.69 7.51 3gabB1 HIS 464 H 0.06 0.18 -0.05 -0.55 8.41 8.06 3gabB1 HIS 464 HA -0.02 0.11 0.41 -0.75 4.63 4.37 3gabB1 HIS 464 HB2 -0.07 0.08 0.16 -0.04 3.26 3.40 3gabB1 HIS 464 HB3 -0.04 -0.07 0.11 -0.04 3.20 3.16 3gabB1 HIS 464 HD2 -0.01 -0.04 -0.11 -0.04 6.97 6.77 3gabB1 HIS 464 HE1 -0.01 0.05 0.07 -0.04 7.75 7.82 3gabB1 ALA 465 H 0.10 0.10 -0.14 -0.55 8.40 7.91 3gabB1 ALA 465 HA 0.02 0.03 0.40 -0.75 4.34 4.04 3gabB1 ALA 465 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 3gabB1 ALA 466 H 0.01 0.51 -0.20 -0.55 8.40 8.18 3gabB1 ALA 466 HA -0.01 0.06 0.39 -0.75 4.34 4.02 3gabB1 ALA 466 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 3gabB1 GLN 467 H -0.04 0.56 -0.06 -0.55 8.47 8.37 3gabB1 GLN 467 HA -0.04 0.00 0.50 -0.75 4.36 4.07 3gabB1 GLN 467 HB2 -0.11 0.15 0.17 -0.04 2.15 2.32 3gabB1 GLN 467 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.92 3gabB1 GLN 467 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.29 3gabB1 GLN 467 HG3 -0.03 0.01 0.05 -0.04 2.39 2.38 3gabB1 GLN 467 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 3gabB1 GLN 467 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.53 3gabB1 GLU 468 H -0.10 0.41 -0.25 -0.55 8.60 8.11 3gabB1 GLU 468 HA -0.01 0.15 0.54 -0.75 4.29 4.22 3gabB1 GLU 468 HB2 -0.05 0.06 0.20 -0.04 2.09 2.26 3gabB1 GLU 468 HB3 0.00 -0.08 0.01 -0.04 1.99 1.89 3gabB1 GLU 468 HG2 -0.10 0.16 0.02 -0.04 2.34 2.38 3gabB1 GLU 468 HG3 -0.42 0.12 0.05 -0.04 2.34 2.05 3gabB1 ARG 469 H -0.01 0.57 -0.02 -0.55 8.46 8.45 3gabB1 ARG 469 HA 0.04 -0.02 0.53 -0.75 4.34 4.13 3gabB1 ARG 469 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 3gabB1 ARG 469 HB3 -0.02 0.11 0.19 -0.04 1.80 2.05 3gabB1 ARG 469 HG2 -0.04 0.08 -0.03 -0.04 1.67 1.63 3gabB1 ARG 469 HG3 -0.01 -0.02 -0.30 -0.04 1.67 1.29 3gabB1 ARG 469 HD2 -0.00 -0.16 -0.05 -0.04 3.22 2.97 3gabB1 ARG 469 HD3 0.08 -0.15 0.08 -0.04 3.22 3.18 3gabB1 ILE 470 H -0.00 0.50 -0.21 -0.55 8.25 7.99 3gabB1 ILE 470 HA -0.00 0.02 0.38 -0.75 4.18 3.83 3gabB1 ILE 470 HB -0.02 0.11 0.16 -0.04 1.89 2.09 3gabB1 ILE 470 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 3gabB1 ILE 470 HG13 -0.03 0.10 0.02 -0.04 1.21 1.25 3gabB1 ILE 470 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3gabB1 ILE 470 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 3gabB1 LYS 471 H 0.04 0.52 -0.10 -0.55 8.42 8.33 3gabB1 LYS 471 HA -0.00 0.01 0.51 -0.75 4.32 4.08 3gabB1 LYS 471 HB2 0.14 0.14 0.26 -0.04 1.87 2.36 3gabB1 LYS 471 HB3 0.33 -0.07 0.06 -0.04 1.79 2.07 3gabB1 LYS 471 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 3gabB1 LYS 471 HG3 0.02 0.13 0.10 -0.04 1.46 1.67 3gabB1 LYS 471 HD2 0.08 0.24 0.04 -0.04 1.69 2.01 3gabB1 LYS 471 HD3 0.22 -0.03 -0.00 -0.04 1.68 1.83 3gabB1 LYS 471 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 3gabB1 LYS 471 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3gabB1 TYR 472 H 0.21 0.74 -0.04 -0.55 8.29 8.65 3gabB1 TYR 472 HA 0.14 0.04 0.41 -0.75 4.56 4.40 3gabB1 TYR 472 HB2 0.01 0.04 0.14 -0.04 3.06 3.21 3gabB1 TYR 472 HB3 -0.00 0.14 0.22 -0.04 2.98 3.29 3gabB1 TYR 472 HD2 -0.02 0.04 -0.17 -0.04 7.15 6.96 3gabB1 TYR 472 HE2 -0.03 0.06 -0.00 -0.04 6.85 6.83 3gabB1 GLU 473 H 0.09 0.51 -0.25 -0.55 8.60 8.41 3gabB1 GLU 473 HA -0.21 -0.01 0.39 -0.75 4.29 3.70 3gabB1 GLU 473 HB2 -0.01 0.16 0.10 -0.04 2.09 2.30 3gabB1 GLU 473 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 3gabB1 GLU 473 HG2 0.15 -0.06 0.05 -0.04 2.34 2.43 3gabB1 GLU 473 HG3 0.07 0.38 0.12 -0.04 2.34 2.87 3gabB1 TYR 474 H 0.00 0.35 -0.30 -0.55 8.29 7.80 3gabB1 TYR 474 HA -0.25 0.02 0.59 -0.75 4.56 4.18 3gabB1 TYR 474 HB2 -0.25 0.00 0.14 -0.04 3.06 2.91 3gabB1 TYR 474 HB3 -0.42 0.20 0.25 -0.04 2.98 2.97 3gabB1 TYR 474 HD2 -1.00 0.03 -0.01 -0.04 7.15 6.13 3gabB1 TYR 474 HE2 -0.32 0.02 -0.02 -0.04 6.85 6.49 3gabB1 PHE 475 H -0.09 0.63 0.04 -0.55 8.34 8.37 3gabB1 PHE 475 HA -0.53 0.00 0.51 -0.75 4.62 3.84 3gabB1 PHE 475 HB2 -0.09 0.14 0.17 -0.04 3.15 3.32 3gabB1 PHE 475 HB3 -0.09 -0.06 0.06 -0.04 3.06 2.93 3gabB1 PHE 475 HD2 0.07 -0.01 -0.11 -0.04 7.28 7.19 3gabB1 PHE 475 HE2 0.28 0.10 -0.09 -0.04 7.38 7.63 3gabB1 PHE 475 HZ 0.19 -0.01 -0.02 -0.04 7.32 7.45 3gabB1 ARG 476 H -0.36 0.90 0.06 -0.55 8.46 8.51 3gabB1 ARG 476 HA -0.26 0.02 0.47 -0.75 4.34 3.82 3gabB1 ARG 476 HB2 -1.10 0.08 0.09 -0.04 1.90 0.92 3gabB1 ARG 476 HB3 -0.42 0.04 0.07 -0.04 1.80 1.45 3gabB1 ARG 476 HG2 -0.23 -0.03 -0.04 -0.04 1.67 1.32 3gabB1 ARG 476 HG3 -0.18 -0.02 -0.14 -0.04 1.67 1.29 3gabB1 ARG 476 HD2 -0.24 0.03 -0.00 -0.04 3.22 2.97 3gabB1 ARG 476 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3gabB1 GLU 477 H -0.32 0.33 -0.46 -0.55 8.60 7.60 3gabB1 GLU 477 HA -0.20 0.04 0.48 -0.75 4.29 3.85 3gabB1 GLU 477 HB2 -0.20 0.01 0.11 -0.04 2.09 1.97 3gabB1 GLU 477 HB3 -0.33 0.21 0.17 -0.04 1.99 1.99 3gabB1 GLU 477 HG2 -0.26 -0.02 -0.26 -0.04 2.34 1.76 3gabB1 GLU 477 HG3 -0.16 -0.06 0.02 -0.04 2.34 2.11 3gabB1 LYS 478 H -0.62 0.37 -0.07 -0.55 8.42 7.55 3gabB1 LYS 478 HA -0.78 -0.02 0.49 -0.75 4.32 3.25 3gabB1 LYS 478 HB2 -1.10 0.08 0.21 -0.04 1.87 1.02 3gabB1 LYS 478 HB3 -3.43 -0.07 -0.03 -0.04 1.79 -1.77 3gabB1 LYS 478 HG2 -1.37 0.29 0.08 -0.04 1.46 0.42 3gabB1 LYS 478 HG3 -1.21 -0.03 -0.02 -0.04 1.46 0.16 3gabB1 LYS 478 HD2 -1.45 -0.09 0.03 -0.04 1.69 0.14 3gabB1 LYS 478 HD3 -0.78 -0.01 0.01 -0.04 1.68 0.86 3gabB1 LYS 478 HE2 -0.64 0.05 0.00 -0.04 2.99 2.36 3gabB1 LYS 478 HE3 -0.33 -0.00 -0.00 -0.04 2.99 2.61 3gabB1 VAL 479 H -0.34 0.65 -0.03 -0.55 8.24 7.96 3gabB1 VAL 479 HA 0.27 0.04 0.34 -0.75 4.13 4.03 3gabB1 VAL 479 HB 0.12 -0.01 0.13 -0.04 2.12 2.32 3gabB1 VAL 479 HG13 0.25 0.00 0.01 -0.04 0.97 1.20 3gabB1 VAL 479 HG23 -0.05 0.05 0.00 -0.04 0.95 0.91 3gabB1 GLY 480 H -0.15 0.17 -0.77 -0.55 8.43 7.12 3gabB1 GLY 480 HA2 -0.01 0.00 0.49 -0.51 4.01 3.98 3gabB1 GLY 480 HA3 -0.07 -0.02 0.26 -0.51 4.01 3.67 3gabB1 GLU 481 H -0.08 0.45 -0.22 -0.55 8.60 8.21 3gabB1 GLU 481 HA -0.01 -0.08 0.44 -0.75 4.29 3.88 3gabB1 GLU 481 HB2 0.05 0.19 0.12 -0.04 2.09 2.41 3gabB1 GLU 481 HB3 0.05 -0.17 -0.12 -0.04 1.99 1.71 3gabB1 GLU 481 HG2 -0.05 -0.10 0.02 -0.04 2.34 2.17 3gabB1 GLU 481 HG3 -0.14 0.20 0.09 -0.04 2.34 2.45 3gabB1 VAL 482 H 0.03 0.02 0.17 -0.55 8.24 7.91 3gabB1 VAL 482 HA 0.06 0.18 0.38 -0.75 4.13 4.01 3gabB1 VAL 482 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 3gabB1 VAL 482 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 3gabB1 VAL 482 HG23 0.02 0.01 0.11 -0.04 0.95 1.04 3gabB1 GLU 483 H 0.06 0.01 -0.13 -0.55 8.60 7.99 3gabB1 GLU 483 HA 0.07 0.27 0.87 -0.75 4.29 4.74 3gabB1 GLU 483 HB2 0.03 -0.03 -0.08 -0.04 2.09 1.96 3gabB1 GLU 483 HB3 0.03 -0.07 0.16 -0.04 1.99 2.08 3gabB1 GLU 483 HG2 0.02 0.04 -0.04 -0.04 2.34 2.31 3gabB1 GLU 483 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 3gabB1 PRO 484 HA 0.24 0.02 0.35 -0.51 4.44 4.54 3gabB1 PRO 484 HB2 0.29 -0.07 -0.11 -0.04 2.28 2.35 3gabB1 PRO 484 HB3 0.61 0.14 0.02 -0.04 2.02 2.75 3gabB1 PRO 484 HG2 0.23 -0.07 -0.13 -0.04 2.03 2.01 3gabB1 PRO 484 HG3 0.31 0.16 -0.06 -0.04 2.03 2.39 3gabB1 PRO 484 HD2 0.15 0.11 0.02 -0.04 3.68 3.91 3gabB1 PRO 484 HD3 0.19 0.40 -0.37 -0.04 3.65 3.83 3gabB1 GLU 485 H 0.24 0.10 0.15 -0.55 8.60 8.54 3gabB1 GLU 485 HA 0.04 0.13 0.70 -0.75 4.29 4.41 3gabB1 GLU 485 HB2 0.11 0.03 0.15 -0.04 2.09 2.33 3gabB1 GLU 485 HB3 0.12 -0.10 0.19 -0.04 1.99 2.16 3gabB1 GLU 485 HG2 0.01 0.10 -0.09 -0.04 2.34 2.32 3gabB1 GLU 485 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 3gabB1 VAL 486 H -0.03 0.18 0.15 -0.55 8.24 7.99 3gabB1 VAL 486 HA -0.11 0.09 0.46 -0.75 4.13 3.82 3gabB1 VAL 486 HB -0.10 -0.01 0.04 -0.04 2.12 2.01 3gabB1 VAL 486 HG13 -0.14 -0.03 -0.32 -0.04 0.97 0.44 3gabB1 VAL 486 HG23 -0.11 0.04 -0.20 -0.04 0.95 0.63 3gabB1 GLN 487 H -0.26 0.82 0.28 -0.55 8.47 8.76 3gabB1 GLN 487 HA -0.13 0.13 0.94 -0.75 4.36 4.54 3gabB1 GLN 487 HB2 -0.13 -0.01 -0.02 -0.04 2.15 1.95 3gabB1 GLN 487 HB3 -0.40 0.11 0.03 -0.04 2.02 1.72 3gabB1 GLN 487 HG2 -0.27 -0.02 -0.47 -0.04 2.40 1.60 3gabB1 GLN 487 HG3 -0.11 0.01 -0.04 -0.04 2.39 2.22 3gabB1 GLN 487 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 3gabB1 GLN 487 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 3gabB1 GLU 488 H -0.11 0.14 0.10 -0.55 8.60 8.18 3gabB1 GLU 488 HA -0.11 0.09 0.72 -0.75 4.29 4.23 3gabB1 GLU 488 HB2 -0.07 -0.04 0.08 -0.04 2.09 2.02 3gabB1 GLU 488 HB3 -0.06 -0.05 0.14 -0.04 1.99 1.97 3gabB1 GLU 488 HG2 -0.05 0.21 -0.32 -0.04 2.34 2.14 3gabB1 GLU 488 HG3 -0.05 0.04 0.06 -0.04 2.34 2.34 3gabB1 MET 489 H -0.07 0.58 0.32 -0.55 8.47 8.75 3gabB1 MET 489 HA -0.02 -0.00 0.38 -0.75 4.52 4.12 3gabB1 MET 489 HB2 0.00 0.03 -0.24 -0.04 2.15 1.90 3gabB1 MET 489 HB3 0.04 -0.04 -0.16 -0.04 2.03 1.83 3gabB1 MET 489 HG2 0.14 -0.01 -0.16 -0.04 2.63 2.55 3gabB1 MET 489 HG3 -0.01 0.01 -0.38 -0.04 2.56 2.15 3gabB1 MET 489 HE3 0.11 0.01 -0.09 -0.04 2.10 2.10 3gabB1 ILE 490 H 0.01 0.06 0.12 -0.55 8.25 7.89 3gabB1 ILE 490 HA -0.01 0.12 0.53 -0.75 4.18 4.06 3gabB1 ILE 490 HB 0.01 -0.07 0.17 -0.04 1.89 1.95 3gabB1 ILE 490 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 3gabB1 ILE 490 HG13 -0.01 0.03 0.05 -0.04 1.21 1.24 3gabB1 ILE 490 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 3gabB1 ILE 490 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 3gabB1 VAL 491 H 0.00 0.03 -0.04 -0.55 8.24 7.69 3gabB1 VAL 491 HA -0.03 0.24 0.89 -0.75 4.13 4.48 3gabB1 VAL 491 HB -0.01 -0.08 0.16 -0.04 2.12 2.15 3gabB1 VAL 491 HG13 -0.03 0.05 -0.04 -0.04 0.97 0.90 3gabB1 VAL 491 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.82 3gabB1 PRO 492 HA -0.04 0.11 0.51 -0.51 4.44 4.51 3gabB1 PRO 492 HB2 -0.12 0.01 -0.08 -0.04 2.28 2.06 3gabB1 PRO 492 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.01 3gabB1 PRO 492 HG2 -0.09 -0.02 0.01 -0.04 2.03 1.89 3gabB1 PRO 492 HG3 -0.07 0.03 0.03 -0.04 2.03 1.98 3gabB1 PRO 492 HD2 -0.04 0.11 0.24 -0.04 3.68 3.94 3gabB1 PRO 492 HD3 -0.04 0.27 -0.11 -0.04 3.65 3.73 3gabB1 LEU 493 H -0.10 0.58 0.37 -0.55 8.37 8.67 3gabB1 LEU 493 HA -0.24 0.19 0.93 -0.75 4.35 4.48 3gabB1 LEU 493 HB2 -0.23 -0.07 0.08 -0.04 1.64 1.38 3gabB1 LEU 493 HB3 -0.65 0.02 0.02 -0.04 1.64 0.99 3gabB1 LEU 493 HG -0.02 0.06 -0.06 -0.04 1.64 1.58 3gabB1 LEU 493 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.02 3gabB1 LEU 493 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 3gabB1 THR 494 H -0.44 0.23 0.20 -0.55 8.28 7.71 3gabB1 THR 494 HA -0.37 0.28 1.12 -0.75 4.39 4.68 3gabB1 THR 494 HB -0.21 -0.04 0.08 -0.04 4.32 4.11 3gabB1 THR 494 HG23 -0.30 0.01 -0.07 -0.04 1.22 0.82 3gabB1 PHE 495 H -0.13 0.85 0.35 -0.55 8.34 8.86 3gabB1 PHE 495 HA -0.21 0.16 0.98 -0.75 4.62 4.80 3gabB1 PHE 495 HB2 0.21 -0.04 -0.03 -0.04 3.15 3.25 3gabB1 PHE 495 HB3 -0.24 0.02 -0.06 -0.04 3.06 2.74 3gabB1 PHE 495 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 3gabB1 PHE 495 HE2 0.01 0.00 -0.12 -0.04 7.38 7.24 3gabB1 PHE 495 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 3gabB1 HIS 496 H -0.10 0.21 0.17 -0.55 8.41 8.15 3gabB1 HIS 496 HA 0.09 0.26 1.10 -0.75 4.63 5.33 3gabB1 HIS 496 HB2 -0.03 -0.04 0.10 -0.04 3.26 3.25 3gabB1 HIS 496 HB3 0.02 0.05 0.02 -0.04 3.20 3.25 3gabB1 HIS 496 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.85 3gabB1 HIS 496 HE1 0.11 0.02 -0.07 -0.04 7.75 7.76 3gabB1 TYR 497 H 0.29 0.89 0.38 -0.55 8.29 9.30 3gabB1 TYR 497 HA 0.11 0.13 0.96 -0.75 4.56 5.02 3gabB1 TYR 497 HB2 0.18 0.06 -0.01 -0.04 3.06 3.25 3gabB1 TYR 497 HB3 0.09 -0.14 0.02 -0.04 2.98 2.91 3gabB1 TYR 497 HD2 0.17 0.01 -0.17 -0.04 7.15 7.12 3gabB1 TYR 497 HE2 0.03 0.01 -0.16 -0.04 6.85 6.68 3gabB1 SER 498 H 0.20 0.10 0.17 -0.55 8.46 8.38 3gabB1 SER 498 HA 0.10 0.18 0.54 -0.75 4.49 4.55 3gabB1 SER 498 HB2 0.07 0.00 0.19 -0.04 3.95 4.17 3gabB1 SER 498 HB3 0.08 0.12 0.16 -0.04 3.93 4.26 3gabB1 THR 499 H 0.07 0.18 0.18 -0.55 8.28 8.17 3gabB1 THR 499 HA 0.08 0.13 0.39 -0.75 4.39 4.23 3gabB1 THR 499 HB 0.04 -0.04 0.15 -0.04 4.32 4.44 3gabB1 THR 499 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 3gabB1 ASN 500 H 0.05 0.08 -0.08 -0.55 8.53 8.04 3gabB1 ASN 500 HA 0.04 0.14 0.44 -0.75 4.76 4.62 3gabB1 ASN 500 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 3gabB1 ASN 500 HB3 0.03 0.10 0.02 -0.04 2.79 2.89 3gabB1 ASN 500 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 3gabB1 ASN 500 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 3gabB1 GLU 501 H 0.08 -0.00 -0.35 -0.55 8.60 7.78 3gabB1 GLU 501 HA 0.01 0.14 0.49 -0.75 4.29 4.18 3gabB1 GLU 501 HB2 0.17 -0.01 0.10 -0.04 2.09 2.32 3gabB1 GLU 501 HB3 0.05 0.07 -0.04 -0.04 1.99 2.03 3gabB1 GLU 501 HG2 0.06 0.10 0.02 -0.04 2.34 2.48 3gabB1 GLU 501 HG3 0.07 -0.07 0.01 -0.04 2.34 2.32 3gabB1 ALA 502 H 0.13 0.57 -0.15 -0.55 8.40 8.40 3gabB1 ALA 502 HA 0.11 0.02 0.29 -0.75 4.34 4.00 3gabB1 ALA 502 HB3 0.20 0.05 0.05 -0.04 1.41 1.67 3gabB1 LEU 503 H 0.06 0.27 -0.48 -0.55 8.37 7.67 3gabB1 LEU 503 HA 0.05 0.01 0.36 -0.75 4.35 4.01 3gabB1 LEU 503 HB2 0.04 0.19 0.15 -0.04 1.64 1.98 3gabB1 LEU 503 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 3gabB1 LEU 503 HG 0.05 0.39 0.15 -0.04 1.64 2.18 3gabB1 LEU 503 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 3gabB1 LEU 503 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 3gabB1 ILE 504 H 0.02 0.39 -0.10 -0.55 8.25 8.01 3gabB1 ILE 504 HA 0.07 0.05 0.44 -0.75 4.18 4.00 3gabB1 ILE 504 HB -0.02 0.05 0.13 -0.04 1.89 2.01 3gabB1 ILE 504 HG12 0.04 0.00 0.10 -0.04 1.49 1.59 3gabB1 ILE 504 HG13 0.02 0.15 0.19 -0.04 1.21 1.53 3gabB1 ILE 504 HG23 0.06 0.04 -0.12 -0.04 0.93 0.87 3gabB1 ILE 504 HD13 0.00 -0.03 0.08 -0.04 0.88 0.90 3gabB1 ILE 505 H -0.05 0.48 -0.21 -0.55 8.25 7.91 3gabB1 ILE 505 HA -0.09 0.03 0.29 -0.75 4.18 3.65 3gabB1 ILE 505 HB -0.18 0.12 0.07 -0.04 1.89 1.85 3gabB1 ILE 505 HG12 -0.39 -0.01 -0.07 -0.04 1.49 0.98 3gabB1 ILE 505 HG13 -0.30 0.10 -0.06 -0.04 1.21 0.90 3gabB1 ILE 505 HG23 -0.57 -0.02 -0.23 -0.04 0.93 0.08 3gabB1 ILE 505 HD13 -0.95 -0.03 -0.19 -0.04 0.88 -0.34 3gabB1 GLU 506 H 0.03 0.52 -0.27 -0.55 8.60 8.34 3gabB1 GLU 506 HA 0.06 -0.01 0.35 -0.75 4.29 3.94 3gabB1 GLU 506 HB2 0.10 0.08 0.12 -0.04 2.09 2.35 3gabB1 GLU 506 HB3 0.04 0.12 0.07 -0.04 1.99 2.18 3gabB1 GLU 506 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 3gabB1 GLU 506 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 3gabB1 GLN 507 H 0.00 0.41 -0.39 -0.55 8.47 7.95 3gabB1 GLN 507 HA -0.09 0.04 0.62 -0.75 4.36 4.18 3gabB1 GLN 507 HB2 -0.12 0.21 0.15 -0.04 2.15 2.34 3gabB1 GLN 507 HB3 -0.28 -0.08 0.16 -0.04 2.02 1.78 3gabB1 GLN 507 HG2 -0.05 -0.07 0.03 -0.04 2.40 2.27 3gabB1 GLN 507 HG3 -0.02 0.19 0.06 -0.04 2.39 2.58 3gabB1 GLN 507 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3gabB1 GLN 507 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 3gabB1 HIS 508 H 0.03 0.48 -0.45 -0.55 8.41 7.92 3gabB1 HIS 508 HA -0.02 0.11 0.95 -0.75 4.63 4.92 3gabB1 HIS 508 HB2 -0.07 0.09 0.07 -0.04 3.26 3.31 3gabB1 HIS 508 HB3 -0.04 -0.14 0.18 -0.04 3.20 3.15 3gabB1 HIS 508 HD2 -0.02 0.01 0.11 -0.04 6.97 7.02 3gabB1 HIS 508 HE1 -0.02 0.38 0.10 -0.04 7.75 8.17 3gabB1 LYS 509 H 0.01 0.29 -0.15 -0.55 8.42 8.01 3gabB1 LYS 509 HA 0.01 0.11 0.49 -0.75 4.32 4.18 3gabB1 LYS 509 HB2 0.03 0.04 0.15 -0.04 1.87 2.04 3gabB1 LYS 509 HB3 0.05 0.00 0.01 -0.04 1.79 1.80 3gabB1 LYS 509 HG2 0.03 0.09 0.07 -0.04 1.46 1.61 3gabB1 LYS 509 HG3 0.07 -0.02 0.06 -0.04 1.46 1.54 3gabB1 LYS 509 HD2 0.07 0.03 0.08 -0.04 1.69 1.82 3gabB1 LYS 509 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.66 3gabB1 LYS 509 HE2 0.07 0.00 -0.11 -0.04 2.99 2.92 3gabB1 LYS 509 HE3 0.06 -0.03 -0.13 -0.04 2.99 2.85 3gabB1 GLN 510 H 0.02 0.13 -0.09 -0.55 8.47 7.99 3gabB1 GLN 510 HA 0.05 0.13 0.45 -0.75 4.36 4.24 3gabB1 GLN 510 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 3gabB1 GLN 510 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 3gabB1 GLN 510 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 3gabB1 GLN 510 HG3 0.02 0.03 0.03 -0.04 2.39 2.43 3gabB1 GLN 510 HE21 0.04 0.04 -0.04 -0.04 6.97 6.96 3gabB1 GLN 510 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 3gabB1 GLU 511 H 0.05 0.07 -0.27 -0.55 8.60 7.91 3gabB1 GLU 511 HA 0.05 0.03 0.47 -0.75 4.29 4.08 3gabB1 GLU 511 HB2 0.13 0.11 0.11 -0.04 2.09 2.40 3gabB1 GLU 511 HB3 0.05 0.02 -0.11 -0.04 1.99 1.91 3gabB1 GLU 511 HG2 0.15 0.24 0.04 -0.04 2.34 2.72 3gabB1 GLU 511 HG3 0.07 -0.16 0.02 -0.04 2.34 2.22 3gabB1 LEU 512 H 0.03 0.56 -0.10 -0.55 8.37 8.31 3gabB1 LEU 512 HA -0.03 0.01 0.36 -0.75 4.35 3.93 3gabB1 LEU 512 HB2 -0.02 0.11 0.19 -0.04 1.64 1.88 3gabB1 LEU 512 HB3 -0.06 0.00 0.03 -0.04 1.64 1.57 3gabB1 LEU 512 HG -0.05 0.01 0.03 -0.04 1.64 1.59 3gabB1 LEU 512 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 3gabB1 LEU 512 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 3gabB1 GLU 513 H 0.04 0.38 -0.22 -0.55 8.60 8.26 3gabB1 GLU 513 HA -0.01 0.07 0.33 -0.75 4.29 3.93 3gabB1 GLU 513 HB2 0.11 0.06 0.12 -0.04 2.09 2.34 3gabB1 GLU 513 HB3 0.25 -0.04 0.02 -0.04 1.99 2.18 3gabB1 GLU 513 HG2 0.25 -0.04 0.07 -0.04 2.34 2.58 3gabB1 GLU 513 HG3 0.10 0.38 0.20 -0.04 2.34 2.98 3gabB1 SER 514 H 0.05 0.32 -0.34 -0.55 8.46 7.94 3gabB1 SER 514 HA 0.10 0.09 0.39 -0.75 4.49 4.32 3gabB1 SER 514 HB2 0.06 -0.01 0.12 -0.04 3.95 4.08 3gabB1 SER 514 HB3 0.05 0.03 0.18 -0.04 3.93 4.15 3gabB1 VAL 515 H 0.02 0.25 -0.44 -0.55 8.24 7.53 3gabB1 VAL 515 HA 0.17 0.26 0.90 -0.75 4.13 4.71 3gabB1 VAL 515 HB 0.08 -0.05 0.13 -0.04 2.12 2.23 3gabB1 VAL 515 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 3gabB1 VAL 515 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 3gabB1 GLY 516 H -0.07 0.50 -0.38 -0.55 8.43 7.94 3gabB1 GLY 516 HA2 -0.63 0.04 0.24 -0.51 4.01 3.15 3gabB1 GLY 516 HA3 -0.29 0.04 0.43 -0.51 4.01 3.67 3gabB1 VAL 517 H -0.25 0.61 -0.06 -0.55 8.24 7.99 3gabB1 VAL 517 HA -0.25 0.10 0.85 -0.75 4.13 4.08 3gabB1 VAL 517 HB -0.10 0.04 0.07 -0.04 2.12 2.09 3gabB1 VAL 517 HG13 -0.07 -0.05 -0.18 -0.04 0.97 0.63 3gabB1 VAL 517 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 3gabB1 PHE 518 H -0.18 0.26 0.02 -0.55 8.34 7.89 3gabB1 PHE 518 HA 0.01 0.18 0.69 -0.75 4.62 4.75 3gabB1 PHE 518 HB2 -0.01 -0.03 0.19 -0.04 3.15 3.25 3gabB1 PHE 518 HB3 -0.00 -0.01 0.02 -0.04 3.06 3.02 3gabB1 PHE 518 HD2 -0.05 0.04 -0.21 -0.04 7.28 7.02 3gabB1 PHE 518 HE2 -0.10 0.01 -0.14 -0.04 7.38 7.10 3gabB1 PHE 518 HZ -0.07 0.05 -0.10 -0.04 7.32 7.16 3gabB1 LEU 519 H 0.09 0.28 -0.07 -0.55 8.37 8.12 3gabB1 LEU 519 HA 0.17 0.16 0.59 -0.75 4.35 4.51 3gabB1 LEU 519 HB2 -0.04 0.02 0.05 -0.04 1.64 1.64 3gabB1 LEU 519 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.42 3gabB1 LEU 519 HG -0.04 -0.02 -0.20 -0.04 1.64 1.35 3gabB1 LEU 519 HD13 -0.40 -0.00 -0.13 -0.04 0.93 0.36 3gabB1 LEU 519 HD23 0.18 0.00 -0.21 -0.04 0.89 0.82 3gabB1 GLU 520 H 0.21 0.71 0.41 -0.55 8.60 9.38 3gabB1 GLU 520 HA 0.17 0.13 0.94 -0.75 4.29 4.79 3gabB1 GLU 520 HB2 0.11 0.02 0.14 -0.04 2.09 2.31 3gabB1 GLU 520 HB3 0.11 0.04 0.01 -0.04 1.99 2.11 3gabB1 GLU 520 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.35 3gabB1 GLU 520 HG3 0.11 0.04 -0.30 -0.04 2.34 2.15 3gabB1 SER 521 H 0.15 0.13 0.14 -0.55 8.46 8.33 3gabB1 SER 521 HA -0.22 0.13 0.52 -0.75 4.49 4.16 3gabB1 SER 521 HB2 -0.09 0.03 0.07 -0.04 3.95 3.92 3gabB1 SER 521 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 3gabB1 PHE 522 H -0.10 0.71 0.19 -0.55 8.34 8.58 3gabB1 PHE 522 HA -0.04 0.10 0.76 -0.75 4.62 4.70 3gabB1 PHE 522 HB2 -0.01 0.02 -0.24 -0.04 3.15 2.88 3gabB1 PHE 522 HB3 -0.04 -0.03 -0.16 -0.04 3.06 2.79 3gabB1 PHE 522 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.23 3gabB1 PHE 522 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3gabB1 PHE 522 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 3gabB1 GLY 523 H -0.15 0.10 -0.07 -0.55 8.43 7.77 3gabB1 GLY 523 HA2 -0.15 0.00 0.31 -0.51 4.01 3.67 3gabB1 GLY 523 HA3 -0.16 0.19 0.70 -0.51 4.01 4.22 3gabB1 SER 524 H -0.05 0.14 0.15 -0.55 8.46 8.14 3gabB1 SER 524 HA -0.04 0.08 0.62 -0.75 4.49 4.39 3gabB1 SER 524 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 3gabB1 SER 524 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 3gabB1 ASN 525 H -0.01 0.15 0.17 -0.55 8.53 8.30 3gabB1 ASN 525 HA 0.15 -0.04 0.31 -0.75 4.76 4.43 3gabB1 ASN 525 HB2 0.10 0.20 -0.01 -0.04 2.88 3.13 3gabB1 ASN 525 HB3 0.16 0.36 0.18 -0.04 2.79 3.44 3gabB1 ASN 525 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 3gabB1 ASN 525 HD22 0.06 0.06 -0.10 -0.04 7.74 7.72 3gabB1 SER 526 H -0.08 0.21 -0.72 -0.55 8.46 7.32 3gabB1 SER 526 HA 0.21 0.22 1.06 -0.75 4.49 5.23 3gabB1 SER 526 HB2 0.11 0.18 -0.09 -0.04 3.95 4.11 3gabB1 SER 526 HB3 0.12 0.02 0.05 -0.04 3.93 4.08 3gabB1 TYR 527 H 0.25 0.70 0.38 -0.55 8.29 9.07 3gabB1 TYR 527 HA 0.18 0.16 0.93 -0.75 4.56 5.07 3gabB1 TYR 527 HB2 0.30 -0.06 -0.08 -0.04 3.06 3.18 3gabB1 TYR 527 HB3 0.18 0.02 -0.03 -0.04 2.98 3.11 3gabB1 TYR 527 HD2 0.21 -0.01 -0.49 -0.04 7.15 6.82 3gabB1 TYR 527 HE2 0.07 -0.04 -0.19 -0.04 6.85 6.65 3gabB1 ILE 528 H 0.20 0.69 0.37 -0.55 8.25 8.96 3gabB1 ILE 528 HA -0.08 0.26 1.04 -0.75 4.18 4.65 3gabB1 ILE 528 HB -0.19 0.03 0.07 -0.04 1.89 1.76 3gabB1 ILE 528 HG12 0.05 0.11 -0.03 -0.04 1.49 1.57 3gabB1 ILE 528 HG13 0.01 -0.08 -0.11 -0.04 1.21 0.99 3gabB1 ILE 528 HG23 -0.60 -0.02 -0.12 -0.04 0.93 0.15 3gabB1 ILE 528 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 3gabB1 VAL 529 H -0.06 0.59 0.29 -0.55 8.24 8.52 3gabB1 VAL 529 HA 0.11 0.29 0.98 -0.75 4.13 4.76 3gabB1 VAL 529 HB 0.15 -0.08 0.12 -0.04 2.12 2.27 3gabB1 VAL 529 HG13 0.14 0.00 -0.04 -0.04 0.97 1.03 3gabB1 VAL 529 HG23 0.29 0.01 -0.32 -0.04 0.95 0.90 3gabB1 ARG 530 H 0.06 0.23 0.21 -0.55 8.46 8.40 3gabB1 ARG 530 HA -0.02 0.15 0.85 -0.75 4.34 4.56 3gabB1 ARG 530 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 3gabB1 ARG 530 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 3gabB1 ARG 530 HG2 -0.05 0.02 -0.17 -0.04 1.67 1.43 3gabB1 ARG 530 HG3 -0.01 -0.01 -0.14 -0.04 1.67 1.46 3gabB1 ARG 530 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 3gabB1 ARG 530 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 3gabB1 CYS 531 H 0.08 0.20 0.15 -0.55 8.50 8.38 3gabB1 CYS 531 HA -0.10 0.13 0.75 -0.75 4.58 4.60 3gabB1 CYS 531 HB2 -0.12 0.05 -0.13 -0.04 2.97 2.73 3gabB1 CYS 531 HB3 -0.07 0.02 -0.25 -0.04 2.97 2.62 3gabB1 HIS 532 H -0.39 0.60 0.31 -0.55 8.41 8.38 3gabB1 HIS 532 HA -0.23 0.21 0.59 -0.75 4.63 4.45 3gabB1 HIS 532 HB2 -0.92 0.11 0.13 -0.04 3.26 2.55 3gabB1 HIS 532 HB3 -0.20 0.00 -0.13 -0.04 3.20 2.83 3gabB1 HIS 532 HD2 -0.03 -0.04 -0.25 -0.04 6.97 6.61 3gabB1 HIS 532 HE1 -0.02 0.02 -0.11 -0.04 7.75 7.59 3gabB1 PRO 533 HA -0.34 0.16 0.48 -0.51 4.44 4.22 3gabB1 PRO 533 HB2 -2.05 -0.09 0.01 -0.04 2.28 0.11 3gabB1 PRO 533 HB3 -1.08 0.04 0.03 -0.04 2.02 0.97 3gabB1 PRO 533 HG2 -1.00 0.13 0.03 -0.04 2.03 1.16 3gabB1 PRO 533 HG3 -0.36 0.07 0.02 -0.04 2.03 1.72 3gabB1 PRO 533 HD2 -2.30 0.11 0.25 -0.04 3.68 1.69 3gabB1 PRO 533 HD3 -0.77 0.27 0.28 -0.04 3.65 3.38 3gabB1 ALA 534 H -0.19 0.85 0.37 -0.55 8.40 8.89 3gabB1 ALA 534 HA -0.03 0.04 0.36 -0.75 4.34 3.95 3gabB1 ALA 534 HB3 0.05 -0.01 0.04 -0.04 1.41 1.44 3gabB1 TRP 535 H -0.46 0.02 -0.33 -0.55 7.97 6.66 3gabB1 TRP 535 HA 0.21 0.12 0.38 -0.75 4.62 4.58 3gabB1 TRP 535 HB2 0.24 0.03 0.03 -0.04 3.23 3.49 3gabB1 TRP 535 HB3 0.15 -0.03 0.03 -0.04 3.23 3.33 3gabB1 TRP 535 HD1 0.06 -0.06 0.05 -0.04 7.22 7.23 3gabB1 TRP 535 HE1 0.05 -0.03 0.01 -0.04 10.20 10.19 3gabB1 TRP 535 HE3 0.45 0.01 -0.42 -0.04 7.59 7.59 3gabB1 TRP 535 HZ2 0.09 0.15 -0.20 -0.04 7.44 7.44 3gabB1 TRP 535 HZ3 0.19 0.01 -0.10 -0.04 7.13 7.18 3gabB1 TRP 535 HH2 0.21 0.09 -0.18 -0.04 7.19 7.26 3gabB1 PHE 536 H -0.08 0.28 -0.40 -0.55 8.34 7.58 3gabB1 PHE 536 HA 0.07 0.07 0.41 -0.75 4.62 4.41 3gabB1 PHE 536 HB2 -0.17 0.19 -0.01 -0.04 3.15 3.12 3gabB1 PHE 536 HB3 -0.24 -0.10 -0.15 -0.04 3.06 2.53 3gabB1 PHE 536 HD2 -0.68 -0.13 -0.05 -0.04 7.28 6.38 3gabB1 PHE 536 HE2 -0.40 -0.01 -0.05 -0.04 7.38 6.89 3gabB1 PHE 536 HZ -0.25 0.16 0.01 -0.04 7.32 7.21 3gabB1 PRO 537 HA 0.19 0.05 0.44 -0.51 4.44 4.61 3gabB1 PRO 537 HB2 -0.04 -0.14 0.10 -0.04 2.28 2.16 3gabB1 PRO 537 HB3 0.05 0.15 0.08 -0.04 2.02 2.26 3gabB1 PRO 537 HG2 -0.24 0.02 0.13 -0.04 2.03 1.89 3gabB1 PRO 537 HG3 -0.03 0.13 0.12 -0.04 2.03 2.21 3gabB1 PRO 537 HD2 -0.32 0.01 0.15 -0.04 3.68 3.48 3gabB1 PRO 537 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 3gabB1 LYS 538 H 0.12 0.17 0.21 -0.55 8.42 8.37 3gabB1 LYS 538 HA 0.07 -0.03 0.33 -0.75 4.32 3.94 3gabB1 LYS 538 HB2 0.07 0.00 0.16 -0.04 1.87 2.06 3gabB1 LYS 538 HB3 0.06 -0.04 0.01 -0.04 1.79 1.79 3gabB1 LYS 538 HG2 0.12 0.20 0.13 -0.04 1.46 1.88 3gabB1 LYS 538 HG3 0.09 -0.02 0.07 -0.04 1.46 1.55 3gabB1 LYS 538 HD2 0.07 -0.05 0.03 -0.04 1.69 1.71 3gabB1 LYS 538 HD3 0.10 -0.11 0.06 -0.04 1.68 1.69 3gabB1 LYS 538 HE2 0.10 -0.08 0.03 -0.04 2.99 2.99 3gabB1 LYS 538 HE3 0.16 0.12 0.04 -0.04 2.99 3.26 3gabB1 GLY 539 H 0.03 0.09 0.20 -0.55 8.43 8.20 3gabB1 GLY 539 HA2 0.02 -0.03 0.38 -0.51 4.01 3.88 3gabB1 GLY 539 HA3 0.02 0.18 0.58 -0.51 4.01 4.28 3gabB1 GLU 540 H -0.01 0.52 -0.17 -0.55 8.60 8.40 3gabB1 GLU 540 HA -0.02 0.15 0.91 -0.75 4.29 4.58 3gabB1 GLU 540 HB2 -0.05 0.15 -0.01 -0.04 2.09 2.14 3gabB1 GLU 540 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.95 3gabB1 GLU 540 HG2 -0.00 0.04 -0.43 -0.04 2.34 1.91 3gabB1 GLU 540 HG3 0.00 0.17 -0.28 -0.04 2.34 2.19 3gabB1 GLU 541 H -0.05 0.05 -0.01 -0.55 8.60 8.04 3gabB1 GLU 541 HA -0.08 0.15 0.31 -0.75 4.29 3.92 3gabB1 GLU 541 HB2 -0.18 -0.08 0.05 -0.04 2.09 1.84 3gabB1 GLU 541 HB3 -0.36 0.08 -0.05 -0.04 1.99 1.61 3gabB1 GLU 541 HG2 -1.02 0.12 -0.11 -0.04 2.34 1.28 3gabB1 GLU 541 HG3 -0.11 0.11 -0.20 -0.04 2.34 2.09 3gabB1 ALA 542 H -0.00 0.12 -0.12 -0.55 8.40 7.85 3gabB1 ALA 542 HA 0.11 0.07 0.33 -0.75 4.34 4.10 3gabB1 ALA 542 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 3gabB1 GLU 543 H -0.00 0.10 -0.40 -0.55 8.60 7.76 3gabB1 GLU 543 HA 0.01 0.04 0.45 -0.75 4.29 4.03 3gabB1 GLU 543 HB2 -0.03 0.15 0.08 -0.04 2.09 2.25 3gabB1 GLU 543 HB3 -0.02 0.01 0.00 -0.04 1.99 1.94 3gabB1 GLU 543 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 3gabB1 GLU 543 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 3gabB1 LEU 544 H -0.08 0.64 -0.02 -0.55 8.37 8.36 3gabB1 LEU 544 HA -0.13 0.02 0.36 -0.75 4.35 3.85 3gabB1 LEU 544 HB2 -0.22 0.07 0.09 -0.04 1.64 1.54 3gabB1 LEU 544 HB3 -0.24 0.04 0.14 -0.04 1.64 1.53 3gabB1 LEU 544 HG -0.38 -0.02 -0.19 -0.04 1.64 1.00 3gabB1 LEU 544 HD13 -0.24 0.00 -0.06 -0.04 0.93 0.59 3gabB1 LEU 544 HD23 -0.93 0.01 -0.02 -0.04 0.89 -0.10 3gabB1 ILE 545 H -0.03 0.64 -0.19 -0.55 8.25 8.12 3gabB1 ILE 545 HA -0.05 0.06 0.39 -0.75 4.18 3.82 3gabB1 ILE 545 HB 0.08 0.09 0.10 -0.04 1.89 2.12 3gabB1 ILE 545 HG12 0.14 0.02 -0.02 -0.04 1.49 1.58 3gabB1 ILE 545 HG13 0.12 0.13 0.02 -0.04 1.21 1.44 3gabB1 ILE 545 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.65 3gabB1 ILE 545 HD13 0.12 -0.03 -0.12 -0.04 0.88 0.82 3gabB1 GLU 546 H -0.07 0.50 -0.07 -0.55 8.60 8.41 3gabB1 GLU 546 HA -0.31 -0.03 0.42 -0.75 4.29 3.62 3gabB1 GLU 546 HB2 -0.03 0.15 0.20 -0.04 2.09 2.36 3gabB1 GLU 546 HB3 -0.06 -0.03 -0.03 -0.04 1.99 1.82 3gabB1 GLU 546 HG2 -0.22 -0.06 0.03 -0.04 2.34 2.05 3gabB1 GLU 546 HG3 -0.15 0.01 0.04 -0.04 2.34 2.20 3gabB1 GLU 547 H -0.08 0.61 -0.29 -0.55 8.60 8.30 3gabB1 GLU 547 HA -0.06 -0.03 0.32 -0.75 4.29 3.77 3gabB1 GLU 547 HB2 -0.06 0.04 0.07 -0.04 2.09 2.10 3gabB1 GLU 547 HB3 -0.09 0.13 0.11 -0.04 1.99 2.10 3gabB1 GLU 547 HG2 -0.06 -0.01 -0.13 -0.04 2.34 2.09 3gabB1 GLU 547 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.21 3gabB1 ILE 548 H -0.10 0.59 -0.15 -0.55 8.25 8.03 3gabB1 ILE 548 HA -0.08 0.03 0.48 -0.75 4.18 3.85 3gabB1 ILE 548 HB -0.09 0.08 0.16 -0.04 1.89 2.00 3gabB1 ILE 548 HG12 -0.09 -0.08 0.02 -0.04 1.49 1.30 3gabB1 ILE 548 HG13 -0.13 0.13 0.06 -0.04 1.21 1.23 3gabB1 ILE 548 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.63 3gabB1 ILE 548 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.62 3gabB1 ILE 549 H -0.13 0.67 -0.03 -0.55 8.25 8.20 3gabB1 ILE 549 HA -0.16 0.01 0.39 -0.75 4.18 3.67 3gabB1 ILE 549 HB -0.18 0.11 0.11 -0.04 1.89 1.88 3gabB1 ILE 549 HG12 -0.21 -0.05 -0.04 -0.04 1.49 1.16 3gabB1 ILE 549 HG13 -0.17 0.13 0.03 -0.04 1.21 1.16 3gabB1 ILE 549 HG23 -0.33 -0.03 -0.18 -0.04 0.93 0.35 3gabB1 ILE 549 HD13 -0.29 -0.03 -0.17 -0.04 0.88 0.35 3gabB1 GLN 550 H -0.09 0.69 -0.19 -0.55 8.47 8.34 3gabB1 GLN 550 HA -0.04 -0.06 0.37 -0.75 4.36 3.87 3gabB1 GLN 550 HB2 -0.03 0.08 0.09 -0.04 2.15 2.25 3gabB1 GLN 550 HB3 -0.04 0.15 0.08 -0.04 2.02 2.16 3gabB1 GLN 550 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.32 3gabB1 GLN 550 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.20 3gabB1 GLN 550 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3gabB1 GLN 550 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 3gabB1 GLN 551 H -0.08 0.45 -0.39 -0.55 8.47 7.90 3gabB1 GLN 551 HA -0.05 -0.01 0.38 -0.75 4.36 3.92 3gabB1 GLN 551 HB2 -0.05 0.05 0.10 -0.04 2.15 2.21 3gabB1 GLN 551 HB3 -0.07 0.23 0.13 -0.04 2.02 2.26 3gabB1 GLN 551 HG2 -0.05 -0.02 -0.06 -0.04 2.40 2.23 3gabB1 GLN 551 HG3 -0.06 -0.04 -0.24 -0.04 2.39 2.01 3gabB1 GLN 551 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 3gabB1 GLN 551 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.55 3gabB1 VAL 552 H -0.12 0.42 -0.34 -0.55 8.24 7.65 3gabB1 VAL 552 HA -0.20 0.04 0.47 -0.75 4.13 3.68 3gabB1 VAL 552 HB -0.19 0.12 0.09 -0.04 2.12 2.10 3gabB1 VAL 552 HG13 -0.45 -0.02 -0.21 -0.04 0.97 0.25 3gabB1 VAL 552 HG23 -0.15 0.06 -0.04 -0.04 0.95 0.77 3gabB1 LEU 553 H -0.12 0.51 -0.03 -0.55 8.37 8.17 3gabB1 LEU 553 HA -0.08 0.01 0.39 -0.75 4.35 3.92 3gabB1 LEU 553 HB2 -0.05 0.13 0.15 -0.04 1.64 1.83 3gabB1 LEU 553 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.50 3gabB1 LEU 553 HG -0.17 0.18 -0.01 -0.04 1.64 1.60 3gabB1 LEU 553 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 3gabB1 LEU 553 HD23 -0.14 -0.04 -0.00 -0.04 0.89 0.67 3gabB1 ASP 554 H -0.06 0.69 -0.14 -0.55 8.40 8.34 3gabB1 ASP 554 HA -0.02 -0.01 0.39 -0.75 4.63 4.23 3gabB1 ASP 554 HB2 -0.04 0.07 0.06 -0.04 2.71 2.77 3gabB1 ASP 554 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.59 3gabB1 SER 555 H -0.08 0.29 -0.50 -0.55 8.46 7.63 3gabB1 SER 555 HA -0.03 0.06 0.58 -0.75 4.49 4.35 3gabB1 SER 555 HB2 -0.11 0.03 0.01 -0.04 3.95 3.83 3gabB1 SER 555 HB3 -0.05 0.04 0.01 -0.04 3.93 3.88 3gabB1 LYS 556 H -0.07 0.40 -0.36 -0.55 8.42 7.84 3gabB1 LYS 556 HA -0.01 -0.02 0.37 -0.75 4.32 3.91 3gabB1 LYS 556 HB2 0.01 0.14 0.23 -0.04 1.87 2.21 3gabB1 LYS 556 HB3 0.02 -0.12 0.06 -0.04 1.79 1.70 3gabB1 LYS 556 HG2 -0.01 0.12 -0.61 -0.04 1.46 0.92 3gabB1 LYS 556 HG3 0.00 -0.08 -0.10 -0.04 1.46 1.23 3gabB1 LYS 556 HD2 0.01 -0.13 0.01 -0.04 1.69 1.53 3gabB1 LYS 556 HD3 -0.01 0.21 0.07 -0.04 1.68 1.92 3gabB1 LYS 556 HE2 -0.01 0.13 0.00 -0.04 2.99 3.08 3gabB1 LYS 556 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.86 3gabB1 ASN 557 H -0.01 0.94 -0.47 -0.55 8.53 8.44 3gabB1 ASN 557 HA 0.24 0.09 0.65 -0.75 4.76 4.99 3gabB1 ASN 557 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 3gabB1 ASN 557 HB3 0.07 -0.07 -0.06 -0.04 2.79 2.68 3gabB1 ASN 557 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.96 3gabB1 ASN 557 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.67 3gabB1 ILE 558 H 0.29 0.30 0.08 -0.55 8.25 8.37 3gabB1 ILE 558 HA 0.02 0.04 0.56 -0.75 4.18 4.05 3gabB1 ILE 558 HB -0.06 0.20 -0.16 -0.04 1.89 1.83 3gabB1 ILE 558 HG12 -0.01 0.08 -0.15 -0.04 1.49 1.36 3gabB1 ILE 558 HG13 -0.01 -0.07 0.08 -0.04 1.21 1.17 3gabB1 ILE 558 HG23 -0.22 -0.00 -0.18 -0.04 0.93 0.49 3gabB1 ILE 558 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.60 3gabB1 ASP 559 H 0.03 0.11 0.15 -0.55 8.40 8.14 3gabB1 ASP 559 HA 0.07 0.27 0.85 -0.75 4.63 5.07 3gabB1 ASP 559 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 3gabB1 ASP 559 HB3 0.03 0.11 0.07 -0.04 2.70 2.87 3gabB1 ILE 560 H 0.04 0.20 0.17 -0.55 8.25 8.11 3gabB1 ILE 560 HA 0.03 0.12 0.34 -0.75 4.18 3.92 3gabB1 ILE 560 HB 0.03 -0.04 0.12 -0.04 1.89 1.95 3gabB1 ILE 560 HG12 0.04 0.03 0.06 -0.04 1.49 1.58 3gabB1 ILE 560 HG13 0.04 -0.09 0.10 -0.04 1.21 1.22 3gabB1 ILE 560 HG23 0.03 0.05 -0.09 -0.04 0.93 0.88 3gabB1 ILE 560 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 3gabB1 LYS 561 H 0.02 0.04 -0.14 -0.55 8.42 7.78 3gabB1 LYS 561 HA 0.02 0.15 0.39 -0.75 4.32 4.12 3gabB1 LYS 561 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 3gabB1 LYS 561 HB3 0.02 -0.11 0.08 -0.04 1.79 1.73 3gabB1 LYS 561 HG2 0.01 0.00 -0.04 -0.04 1.46 1.40 3gabB1 LYS 561 HG3 0.02 0.03 -0.28 -0.04 1.46 1.19 3gabB1 LYS 561 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 3gabB1 LYS 561 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3gabB1 LYS 561 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3gabB1 LYS 561 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3gabB1 LYS 562 H 0.01 0.07 -0.20 -0.55 8.42 7.76 3gabB1 LYS 562 HA 0.01 0.13 0.42 -0.75 4.32 4.12 3gabB1 LYS 562 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 3gabB1 LYS 562 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 3gabB1 LYS 562 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 3gabB1 LYS 562 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 3gabB1 LYS 562 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3gabB1 LYS 562 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 3gabB1 LYS 562 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3gabB1 LYS 562 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 3gabB1 LEU 563 H 0.01 0.52 -0.09 -0.55 8.37 8.27 3gabB1 LEU 563 HA -0.01 0.03 0.42 -0.75 4.35 4.03 3gabB1 LEU 563 HB2 -0.02 -0.00 -0.09 -0.04 1.64 1.49 3gabB1 LEU 563 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 3gabB1 LEU 563 HG -0.01 0.04 -0.22 -0.04 1.64 1.41 3gabB1 LEU 563 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 3gabB1 LEU 563 HD23 -0.03 0.02 -0.28 -0.04 0.89 0.56 3gabB1 ARG 564 H 0.02 0.61 -0.19 -0.55 8.46 8.34 3gabB1 ARG 564 HA 0.03 0.06 0.45 -0.75 4.34 4.12 3gabB1 ARG 564 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 3gabB1 ARG 564 HB3 0.00 -0.00 -0.06 -0.04 1.80 1.70 3gabB1 ARG 564 HG2 0.04 0.10 -0.09 -0.04 1.67 1.67 3gabB1 ARG 564 HG3 0.03 -0.07 -0.03 -0.04 1.67 1.56 3gabB1 ARG 564 HD2 0.02 -0.14 -0.11 -0.04 3.22 2.95 3gabB1 ARG 564 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 3gabB1 GLU 565 H 0.03 0.29 -0.26 -0.55 8.60 8.11 3gabB1 GLU 565 HA 0.13 0.05 0.46 -0.75 4.29 4.18 3gabB1 GLU 565 HB2 0.05 0.11 0.18 -0.04 2.09 2.39 3gabB1 GLU 565 HB3 0.03 0.07 0.12 -0.04 1.99 2.16 3gabB1 GLU 565 HG2 0.21 -0.02 0.08 -0.04 2.34 2.57 3gabB1 GLU 565 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36 3gabB1 GLU 566 H 0.02 0.51 -0.11 -0.55 8.60 8.47 3gabB1 GLU 566 HA 0.01 0.04 0.46 -0.75 4.29 4.04 3gabB1 GLU 566 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 3gabB1 GLU 566 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.90 3gabB1 GLU 566 HG2 -0.00 0.34 0.10 -0.04 2.34 2.73 3gabB1 GLU 566 HG3 -0.02 -0.06 -0.07 -0.04 2.34 2.15 3gabB1 ALA 567 H 0.00 0.72 -0.05 -0.55 8.40 8.52 3gabB1 ALA 567 HA -0.06 -0.01 0.44 -0.75 4.34 3.95 3gabB1 ALA 567 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 3gabB1 ALA 568 H 0.03 0.55 -0.26 -0.55 8.40 8.18 3gabB1 ALA 568 HA -0.01 0.01 0.32 -0.75 4.34 3.91 3gabB1 ALA 568 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 3gabB1 ILE 569 H 0.10 0.36 -0.38 -0.55 8.25 7.78 3gabB1 ILE 569 HA 0.14 0.02 0.47 -0.75 4.18 4.05 3gabB1 ILE 569 HB 0.00 0.17 0.18 -0.04 1.89 2.20 3gabB1 ILE 569 HG12 -0.25 -0.10 0.03 -0.04 1.49 1.12 3gabB1 ILE 569 HG13 0.07 0.21 0.11 -0.04 1.21 1.57 3gabB1 ILE 569 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 3gabB1 ILE 569 HD13 -0.27 -0.02 -0.04 -0.04 0.88 0.51 3gabB1 MET 570 H -0.03 0.53 -0.07 -0.55 8.47 8.36 3gabB1 MET 570 HA -0.03 -0.01 0.34 -0.75 4.52 4.07 3gabB1 MET 570 HB2 -0.12 0.13 0.10 -0.04 2.15 2.22 3gabB1 MET 570 HB3 -0.09 -0.08 0.00 -0.04 2.03 1.82 3gabB1 MET 570 HG2 -0.03 -0.07 -0.00 -0.04 2.63 2.49 3gabB1 MET 570 HG3 -0.03 0.34 0.09 -0.04 2.56 2.92 3gabB1 MET 570 HE3 -0.04 -0.00 -0.12 -0.04 2.10 1.89 3gabB1 MET 571 H -0.19 0.48 -0.37 -0.55 8.47 7.84 3gabB1 MET 571 HA -0.38 0.01 0.50 -0.75 4.52 3.89 3gabB1 MET 571 HB2 -0.77 0.13 0.11 -0.04 2.15 1.57 3gabB1 MET 571 HB3 -1.68 -0.05 0.05 -0.04 2.03 0.31 3gabB1 MET 571 HG2 -0.54 -0.10 0.02 -0.04 2.63 1.97 3gabB1 MET 571 HG3 -0.32 0.28 0.08 -0.04 2.56 2.56 3gabB1 MET 571 HE3 -0.11 -0.01 -0.05 -0.04 2.10 1.88 3gabB1 SER 572 H -0.04 0.42 -0.22 -0.55 8.46 8.07 3gabB1 SER 572 HA 0.27 0.04 0.32 -0.75 4.49 4.37 3gabB1 SER 572 HB2 0.19 -0.08 0.17 -0.04 3.95 4.19 3gabB1 SER 572 HB3 0.32 0.03 -0.04 -0.04 3.93 4.21 3gabB1 CYS 573 H -0.02 0.25 -0.67 -0.55 8.50 7.51 3gabB1 CYS 573 HA 0.03 0.12 0.80 -0.75 4.58 4.78 3gabB1 CYS 573 HB2 0.01 0.13 0.03 -0.04 2.97 3.10 3gabB1 CYS 573 HB3 0.05 -0.08 0.04 -0.04 2.97 2.94 3gabB1 LYS 574 H -0.04 0.32 -0.20 -0.55 8.42 7.94 3gabB1 LYS 574 HA -0.01 0.04 0.28 -0.75 4.32 3.88 3gabB1 LYS 574 HB2 -0.05 0.19 0.15 -0.04 1.87 2.12 3gabB1 LYS 574 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.72 3gabB1 LYS 574 HG2 -0.11 0.28 0.17 -0.04 1.46 1.76 3gabB1 LYS 574 HG3 -0.14 -0.07 0.06 -0.04 1.46 1.27 3gabB1 LYS 574 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 3gabB1 LYS 574 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.55 3gabB1 LYS 574 HE2 -0.08 0.09 -0.04 -0.04 2.99 2.92 3gabB1 LYS 574 HE3 -0.11 -0.05 -0.04 -0.04 2.99 2.76 3gabB1 ASN 580 HA -0.13 0.09 0.18 -0.75 4.76 4.15 3gabB1 ASN 580 HB2 -0.05 -0.03 0.01 -0.04 2.88 2.77 3gabB1 ASN 580 HB3 -0.07 -0.05 0.12 -0.04 2.79 2.75 3gabB1 ASN 580 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.95 3gabB1 ASN 580 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 3gabB1 ARG 581 H -0.07 0.22 0.15 -0.55 8.46 8.20 3gabB1 ARG 581 HA -0.11 0.07 0.78 -0.75 4.34 4.32 3gabB1 ARG 581 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 3gabB1 ARG 581 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 3gabB1 ARG 581 HG2 0.00 -0.05 -0.36 -0.04 1.67 1.22 3gabB1 ARG 581 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 3gabB1 ARG 581 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3gabB1 ARG 581 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 3gabB1 HIS 582 H 0.07 0.13 0.18 -0.55 8.41 8.25 3gabB1 HIS 582 HA 0.02 0.09 0.72 -0.75 4.63 4.70 3gabB1 HIS 582 HB2 0.02 -0.00 0.06 -0.04 3.26 3.30 3gabB1 HIS 582 HB3 0.02 -0.03 0.01 -0.04 3.20 3.16 3gabB1 HIS 582 HD2 0.04 -0.15 -0.08 -0.04 6.97 6.74 3gabB1 HIS 582 HE1 0.01 0.04 -0.00 -0.04 7.75 7.76 3gabB1 LEU 583 H 0.09 0.17 0.13 -0.55 8.37 8.22 3gabB1 LEU 583 HA 0.05 0.18 0.92 -0.75 4.35 4.75 3gabB1 LEU 583 HB2 0.03 -0.04 -0.05 -0.04 1.64 1.54 3gabB1 LEU 583 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.48 3gabB1 LEU 583 HG 0.01 0.07 -0.34 -0.04 1.64 1.35 3gabB1 LEU 583 HD13 0.01 0.01 -0.17 -0.04 0.93 0.73 3gabB1 LEU 583 HD23 0.01 0.05 -0.21 -0.04 0.89 0.69 3gabB1 ARG 584 H 0.03 0.15 0.18 -0.55 8.46 8.26 3gabB1 ARG 584 HA 0.03 0.19 0.67 -0.75 4.34 4.48 3gabB1 ARG 584 HB2 0.02 -0.12 0.14 -0.04 1.90 1.90 3gabB1 ARG 584 HB3 0.02 0.02 0.17 -0.04 1.80 1.96 3gabB1 ARG 584 HG2 0.02 0.07 0.03 -0.04 1.67 1.76 3gabB1 ARG 584 HG3 0.03 0.03 0.08 -0.04 1.67 1.77 3gabB1 ARG 584 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 3gabB1 ARG 584 HD3 0.02 0.07 0.03 -0.04 3.22 3.30 3gabB1 ASN 585 H 0.03 0.24 0.16 -0.55 8.53 8.41 3gabB1 ASN 585 HA 0.03 0.08 0.26 -0.75 4.76 4.37 3gabB1 ASN 585 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 3gabB1 ASN 585 HB3 0.03 0.08 0.02 -0.04 2.79 2.88 3gabB1 ASN 585 HD21 0.04 0.22 -0.15 -0.04 7.03 7.09 3gabB1 ASN 585 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.70 3gabB1 ASP 586 H 0.02 0.00 -0.46 -0.55 8.40 7.41 3gabB1 ASP 586 HA 0.02 0.18 0.66 -0.75 4.63 4.73 3gabB1 ASP 586 HB2 0.01 0.07 0.01 -0.04 2.71 2.77 3gabB1 ASP 586 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 3gabB1 GLU 587 H 0.01 0.07 -0.04 -0.55 8.60 8.09 3gabB1 GLU 587 HA 0.00 0.10 0.47 -0.75 4.29 4.11 3gabB1 GLU 587 HB2 0.02 0.01 0.12 -0.04 2.09 2.19 3gabB1 GLU 587 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 3gabB1 GLU 587 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 3gabB1 GLU 587 HG3 0.01 -0.13 0.13 -0.04 2.34 2.31 3gabB1 ILE 588 H 0.02 0.43 -0.32 -0.55 8.25 7.82 3gabB1 ILE 588 HA 0.01 0.07 0.34 -0.75 4.18 3.84 3gabB1 ILE 588 HB 0.02 0.08 0.01 -0.04 1.89 1.96 3gabB1 ILE 588 HG12 0.03 -0.00 -0.13 -0.04 1.49 1.35 3gabB1 ILE 588 HG13 0.03 0.13 -0.30 -0.04 1.21 1.02 3gabB1 ILE 588 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 3gabB1 ILE 588 HD13 0.04 0.01 -0.19 -0.04 0.88 0.69 3gabB1 LYS 589 H 0.01 0.35 -0.23 -0.55 8.42 7.99 3gabB1 LYS 589 HA -0.02 0.05 0.46 -0.75 4.32 4.06 3gabB1 LYS 589 HB2 0.02 0.09 0.23 -0.04 1.87 2.17 3gabB1 LYS 589 HB3 0.00 0.10 0.19 -0.04 1.79 2.04 3gabB1 LYS 589 HG2 -0.02 -0.03 -0.11 -0.04 1.46 1.27 3gabB1 LYS 589 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 3gabB1 LYS 589 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 3gabB1 LYS 589 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3gabB1 LYS 589 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 3gabB1 LYS 589 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 3gabB1 ALA 590 H -0.01 0.47 -0.19 -0.55 8.40 8.13 3gabB1 ALA 590 HA -0.02 0.01 0.38 -0.75 4.34 3.96 3gabB1 ALA 590 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 3gabB1 LEU 591 H -0.02 0.43 -0.27 -0.55 8.37 7.97 3gabB1 LEU 591 HA -0.03 0.03 0.40 -0.75 4.35 4.00 3gabB1 LEU 591 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 3gabB1 LEU 591 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 3gabB1 LEU 591 HG -0.02 0.00 -0.05 -0.04 1.64 1.53 3gabB1 LEU 591 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 3gabB1 LEU 591 HD23 -0.02 -0.02 -0.31 -0.04 0.89 0.50 3gabB1 LEU 592 H -0.03 0.65 -0.05 -0.55 8.37 8.40 3gabB1 LEU 592 HA -0.05 0.01 0.35 -0.75 4.35 3.90 3gabB1 LEU 592 HB2 -0.06 0.07 0.15 -0.04 1.64 1.76 3gabB1 LEU 592 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 3gabB1 LEU 592 HG -0.02 0.23 -0.01 -0.04 1.64 1.80 3gabB1 LEU 592 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.64 3gabB1 LEU 592 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.67 3gabB1 ASP 593 H -0.05 0.70 -0.08 -0.55 8.40 8.42 3gabB1 ASP 593 HA -0.07 0.01 0.41 -0.75 4.63 4.23 3gabB1 ASP 593 HB2 -0.04 0.08 0.14 -0.04 2.71 2.85 3gabB1 ASP 593 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.55 3gabB1 ASP 594 H -0.05 0.59 -0.15 -0.55 8.40 8.25 3gabB1 ASP 594 HA -0.05 -0.01 0.38 -0.75 4.63 4.20 3gabB1 ASP 594 HB2 -0.04 0.10 0.17 -0.04 2.71 2.89 3gabB1 ASP 594 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.55 3gabB1 LEU 595 H -0.06 0.55 -0.22 -0.55 8.37 8.09 3gabB1 LEU 595 HA -0.07 -0.00 0.43 -0.75 4.35 3.95 3gabB1 LEU 595 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.55 3gabB1 LEU 595 HB3 -0.07 0.10 0.12 -0.04 1.64 1.75 3gabB1 LEU 595 HG -0.14 0.02 -0.19 -0.04 1.64 1.29 3gabB1 LEU 595 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 3gabB1 LEU 595 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 3gabB1 ARG 596 H -0.09 0.49 -0.18 -0.55 8.46 8.13 3gabB1 ARG 596 HA -0.15 0.00 0.34 -0.75 4.34 3.77 3gabB1 ARG 596 HB2 -0.10 0.03 0.10 -0.04 1.90 1.88 3gabB1 ARG 596 HB3 -0.08 0.05 0.04 -0.04 1.80 1.77 3gabB1 ARG 596 HG2 -0.08 0.03 0.02 -0.04 1.67 1.60 3gabB1 ARG 596 HG3 -0.11 -0.04 -0.06 -0.04 1.67 1.43 3gabB1 ARG 596 HD2 -0.07 -0.08 -0.06 -0.04 3.22 2.98 3gabB1 ARG 596 HD3 -0.09 0.13 -0.14 -0.04 3.22 3.08 3gabB1 SER 597 H -0.07 0.28 -0.49 -0.55 8.46 7.63 3gabB1 SER 597 HA -0.06 0.14 0.61 -0.75 4.49 4.42 3gabB1 SER 597 HB2 -0.05 0.09 0.06 -0.04 3.95 4.00 3gabB1 SER 597 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 3gabB1 THR 598 H -0.09 0.40 -0.32 -0.55 8.28 7.72 3gabB1 THR 598 HA -0.04 0.03 0.49 -0.75 4.39 4.12 3gabB1 THR 598 HB -0.03 -0.14 -0.02 -0.04 4.32 4.08 3gabB1 THR 598 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.15 3gabB1 SER 599 H -0.02 0.09 0.13 -0.55 8.46 8.11 3gabB1 SER 599 HA -0.03 0.11 0.37 -0.75 4.49 4.19 3gabB1 SER 599 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 3gabB1 SER 599 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 3gabB1 ASP 600 H -0.04 0.05 -0.44 -0.55 8.40 7.42 3gabB1 ASP 600 HA -0.06 0.17 0.67 -0.75 4.63 4.66 3gabB1 ASP 600 HB2 0.01 0.05 -0.17 -0.04 2.71 2.55 3gabB1 ASP 600 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 3gabB1 PRO 601 HA -0.19 0.11 0.42 -0.51 4.44 4.27 3gabB1 PRO 601 HB2 -0.77 -0.07 -0.11 -0.04 2.28 1.29 3gabB1 PRO 601 HB3 -0.30 0.22 -0.05 -0.04 2.02 1.85 3gabB1 PRO 601 HG2 -0.52 0.10 0.01 -0.04 2.03 1.58 3gabB1 PRO 601 HG3 -0.26 0.28 -0.05 -0.04 2.03 1.96 3gabB1 PRO 601 HD2 -0.69 -0.00 0.10 -0.04 3.68 3.05 3gabB1 PRO 601 HD3 -0.21 0.28 -0.18 -0.04 3.65 3.50 3gabB1 PHE 602 H -0.17 0.09 -0.24 -0.55 8.34 7.47 3gabB1 PHE 602 HA 0.01 0.12 0.78 -0.75 4.62 4.78 3gabB1 PHE 602 HB2 0.01 0.03 -0.00 -0.04 3.15 3.15 3gabB1 PHE 602 HB3 0.02 -0.03 0.11 -0.04 3.06 3.11 3gabB1 PHE 602 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.19 3gabB1 PHE 602 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.29 3gabB1 PHE 602 HZ -0.02 0.11 -0.02 -0.04 7.32 7.34 3gabB1 THR 603 H 0.05 0.22 -0.17 -0.55 8.28 7.83 3gabB1 THR 603 HA 0.06 0.22 0.84 -0.75 4.39 4.75 3gabB1 THR 603 HB 0.04 -0.00 -0.03 -0.04 4.32 4.28 3gabB1 THR 603 HG23 0.02 0.09 -0.27 -0.04 1.22 1.02 3gabB1 CYS 604 H 0.03 0.63 0.09 -0.55 8.50 8.70 3gabB1 CYS 604 HA -0.04 0.21 0.55 -0.75 4.58 4.55 3gabB1 CYS 604 HB2 0.02 0.06 0.16 -0.04 2.97 3.17 3gabB1 CYS 604 HB3 0.04 0.04 0.02 -0.04 2.97 3.02 3gabB1 PRO 605 HA -0.41 0.13 0.44 -0.51 4.44 4.09 3gabB1 PRO 605 HB2 -0.64 0.01 -0.02 -0.04 2.28 1.59 3gabB1 PRO 605 HB3 -0.91 0.06 0.10 -0.04 2.02 1.24 3gabB1 PRO 605 HG2 -0.23 0.09 -0.01 -0.04 2.03 1.84 3gabB1 PRO 605 HG3 -0.58 0.07 0.05 -0.04 2.03 1.53 3gabB1 PRO 605 HD2 -0.09 0.07 0.13 -0.04 3.68 3.75 3gabB1 PRO 605 HD3 -0.11 0.16 0.14 -0.04 3.65 3.80 3gabB1 HIS 606 H -0.04 0.01 -0.53 -0.55 8.41 7.30 3gabB1 HIS 606 HA -0.05 0.25 0.75 -0.75 4.63 4.82 3gabB1 HIS 606 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.15 3gabB1 HIS 606 HB3 -0.02 0.03 0.13 -0.04 3.20 3.30 3gabB1 HIS 606 HD2 -0.02 -0.02 -0.04 -0.04 6.97 6.85 3gabB1 HIS 606 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.63 3gabB1 GLY 607 H -0.02 0.52 -0.35 -0.55 8.43 8.03 3gabB1 GLY 607 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 3gabB1 GLY 607 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 3gabB1 ARG 608 H 0.07 -0.07 -0.55 -0.55 8.46 7.36 3gabB1 ARG 608 HA 0.04 0.17 0.60 -0.75 4.34 4.40 3gabB1 ARG 608 HB2 0.07 -0.12 0.00 -0.04 1.90 1.82 3gabB1 ARG 608 HB3 0.06 0.11 -0.03 -0.04 1.80 1.89 3gabB1 ARG 608 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 3gabB1 ARG 608 HG3 0.04 0.04 -0.06 -0.04 1.67 1.65 3gabB1 ARG 608 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3gabB1 ARG 608 HD3 0.03 0.10 -0.04 -0.04 3.22 3.27 3gabB1 PRO 609 HA 0.08 0.25 0.53 -0.51 4.44 4.78 3gabB1 PRO 609 HB2 0.06 -0.03 -0.08 -0.04 2.28 2.18 3gabB1 PRO 609 HB3 0.06 0.07 0.10 -0.04 2.02 2.21 3gabB1 PRO 609 HG2 0.04 -0.00 0.07 -0.04 2.03 2.10 3gabB1 PRO 609 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 3gabB1 PRO 609 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 3gabB1 PRO 609 HD3 0.04 0.17 0.28 -0.04 3.65 4.09 3gabB1 ILE 610 H 0.11 0.54 0.30 -0.55 8.25 8.65 3gabB1 ILE 610 HA 0.08 0.09 0.89 -0.75 4.18 4.48 3gabB1 ILE 610 HB 0.07 0.13 -0.03 -0.04 1.89 2.02 3gabB1 ILE 610 HG12 0.04 -0.09 -0.33 -0.04 1.49 1.07 3gabB1 ILE 610 HG13 0.05 -0.03 -0.55 -0.04 1.21 0.63 3gabB1 ILE 610 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 3gabB1 ILE 610 HD13 -0.01 -0.00 -0.53 -0.04 0.88 0.30 3gabB1 ILE 611 H 0.14 0.17 0.23 -0.55 8.25 8.24 3gabB1 ILE 611 HA 0.12 0.27 1.13 -0.75 4.18 4.94 3gabB1 ILE 611 HB 0.26 -0.03 0.09 -0.04 1.89 2.16 3gabB1 ILE 611 HG12 0.08 -0.00 -0.26 -0.04 1.49 1.27 3gabB1 ILE 611 HG13 0.12 0.05 -0.09 -0.04 1.21 1.25 3gabB1 ILE 611 HG23 0.23 -0.01 -0.22 -0.04 0.93 0.88 3gabB1 ILE 611 HD13 0.06 0.01 -0.12 -0.04 0.88 0.78 3gabB1 ILE 612 H 0.07 0.78 0.37 -0.55 8.25 8.91 3gabB1 ILE 612 HA 0.01 0.16 0.96 -0.75 4.18 4.56 3gabB1 ILE 612 HB -0.10 -0.06 0.12 -0.04 1.89 1.81 3gabB1 ILE 612 HG12 0.02 0.00 -0.16 -0.04 1.49 1.31 3gabB1 ILE 612 HG13 -0.03 -0.01 -0.06 -0.04 1.21 1.07 3gabB1 ILE 612 HG23 -0.23 -0.00 -0.11 -0.04 0.93 0.55 3gabB1 ILE 612 HD13 0.02 0.04 -0.08 -0.04 0.88 0.81 3gabB1 HIS 613 H -0.03 0.22 0.15 -0.55 8.41 8.20 3gabB1 HIS 613 HA -0.35 0.34 1.13 -0.75 4.63 4.99 3gabB1 HIS 613 HB2 -0.06 0.03 -0.15 -0.04 3.26 3.04 3gabB1 HIS 613 HB3 -0.08 -0.02 0.04 -0.04 3.20 3.09 3gabB1 HIS 613 HD2 -0.07 -0.02 -0.14 -0.04 6.97 6.70 3gabB1 HIS 613 HE1 -0.35 -0.15 -0.78 -0.04 7.75 6.43 3gabB1 HIS 614 H -0.55 0.65 0.20 -0.55 8.41 8.17 3gabB1 HIS 614 HA -0.32 0.12 0.88 -0.75 4.63 4.56 3gabB1 HIS 614 HB2 -0.18 -0.06 0.17 -0.04 3.26 3.16 3gabB1 HIS 614 HB3 -0.14 0.02 0.01 -0.04 3.20 3.05 3gabB1 HIS 614 HD2 -0.06 -0.01 -0.10 -0.04 6.97 6.76 3gabB1 HIS 614 HE1 -0.05 0.01 -0.08 -0.04 7.75 7.59 3gabB1 SER 615 H -0.29 0.12 0.07 -0.55 8.46 7.81 3gabB1 SER 615 HA -0.14 0.34 0.51 -0.75 4.49 4.45 3gabB1 SER 615 HB2 0.12 0.11 0.27 -0.04 3.95 4.40 3gabB1 SER 615 HB3 0.06 0.09 0.16 -0.04 3.93 4.19 3gabB1 THR 616 H 0.07 0.53 0.32 -0.55 8.28 8.66 3gabB1 THR 616 HA 0.01 0.09 0.47 -0.75 4.39 4.21 3gabB1 THR 616 HB 0.08 -0.02 0.09 -0.04 4.32 4.42 3gabB1 THR 616 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 3gabB1 TYR 617 H 0.16 0.06 -0.19 -0.55 8.29 7.77 3gabB1 TYR 617 HA 0.00 0.15 0.51 -0.75 4.56 4.47 3gabB1 TYR 617 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 3gabB1 TYR 617 HB3 0.00 -0.07 0.11 -0.04 2.98 2.98 3gabB1 TYR 617 HD2 0.00 -0.01 -0.09 -0.04 7.15 7.01 3gabB1 TYR 617 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 3gabB1 GLU 618 H 0.14 0.05 -0.06 -0.55 8.60 8.18 3gabB1 GLU 618 HA 0.01 0.08 0.37 -0.75 4.29 3.99 3gabB1 GLU 618 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 3gabB1 GLU 618 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 3gabB1 GLU 618 HG2 0.07 0.07 0.08 -0.04 2.34 2.51 3gabB1 GLU 618 HG3 0.13 -0.07 0.10 -0.04 2.34 2.45 3gabB1 MET 619 H -0.02 0.27 -0.67 -0.55 8.47 7.51 3gabB1 MET 619 HA 0.02 0.07 0.47 -0.75 4.52 4.33 3gabB1 MET 619 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 3gabB1 MET 619 HB3 0.02 -0.01 -0.06 -0.04 2.03 1.94 3gabB1 MET 619 HG2 -0.02 -0.05 -0.06 -0.04 2.63 2.46 3gabB1 MET 619 HG3 -0.02 0.28 -0.11 -0.04 2.56 2.68 3gabB1 MET 619 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.99 3gabB1 GLU 620 H -0.05 0.45 0.00 -0.55 8.60 8.45 3gabB1 GLU 620 HA 0.00 -0.01 0.43 -0.75 4.29 3.96 3gabB1 GLU 620 HB2 -0.16 0.06 0.19 -0.04 2.09 2.14 3gabB1 GLU 620 HB3 -0.09 -0.03 0.05 -0.04 1.99 1.88 3gabB1 GLU 620 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.27 3gabB1 GLU 620 HG3 -0.04 0.12 0.17 -0.04 2.34 2.55 3gabB1 LYS 621 H -0.18 0.46 -0.43 -0.55 8.42 7.72 3gabB1 LYS 621 HA -0.17 0.03 0.41 -0.75 4.32 3.84 3gabB1 LYS 621 HB2 -0.35 -0.00 0.02 -0.04 1.87 1.49 3gabB1 LYS 621 HB3 -0.12 0.10 0.15 -0.04 1.79 1.89 3gabB1 LYS 621 HG2 -0.07 0.04 -0.16 -0.04 1.46 1.22 3gabB1 LYS 621 HG3 -0.11 -0.02 -0.01 -0.04 1.46 1.28 3gabB1 LYS 621 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 3gabB1 LYS 621 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 3gabB1 LYS 621 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 3gabB1 LYS 621 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 3gabB1 MET 622 H -0.07 0.48 0.01 -0.55 8.47 8.34 3gabB1 MET 622 HA -0.12 -0.01 0.33 -0.75 4.52 3.97 3gabB1 MET 622 HB2 -0.22 -0.06 0.11 -0.04 2.15 1.94 3gabB1 MET 622 HB3 -0.13 -0.05 0.15 -0.04 2.03 1.96 3gabB1 MET 622 HG2 -0.01 0.14 0.26 -0.04 2.63 2.98 3gabB1 MET 622 HG3 -0.16 0.00 -0.15 -0.04 2.56 2.21 3gabB1 MET 622 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.07 3gabB1 PHE 623 H 0.10 0.19 -0.97 -0.55 8.34 7.10 3gabB1 PHE 623 HA -0.06 0.13 0.70 -0.75 4.62 4.64 3gabB1 PHE 623 HB2 -0.07 0.12 0.04 -0.04 3.15 3.20 3gabB1 PHE 623 HB3 -0.05 -0.07 0.05 -0.04 3.06 2.94 3gabB1 PHE 623 HD2 -0.06 0.11 -0.04 -0.04 7.28 7.25 3gabB1 PHE 623 HE2 -0.05 -0.04 -0.04 -0.04 7.38 7.20 3gabB1 PHE 623 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.16