============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 13.786 -20.706 -3.416 -99.200 -91.000 HIS 38 0.900 6.796 -7.027 20.232 -99.200 -91.000 TYR 43 0.840 3.125 -8.592 8.484 -99.200 -91.000 TYR 44 0.840 6.679 -5.406 7.735 -99.200 -91.000 TYR 67 0.840 -6.306 3.074 1.720 -99.200 -91.000 TRP 69 1.040 -6.959 2.484 12.895 -99.200 -91.000 TRP6 69 1.020 -8.714 1.081 12.159 -99.200 -91.000 TYR 74 0.840 3.682 12.262 9.735 -99.200 -91.000 TRP 82 1.040 8.081 2.847 9.746 -99.200 -91.000 TRP6 82 1.020 7.256 0.743 9.048 -99.200 -91.000 HIS 90 0.900 18.410 -4.137 8.678 -99.200 -91.000 PHE 97 1.000 15.525 -0.772 -0.831 -99.200 -91.000 TRP 101 1.040 0.583 5.068 -0.104 -99.200 -91.000 TRP6 101 1.020 -0.749 3.760 1.352 -99.200 -91.000 HIS 102 0.900 0.393 13.025 -0.784 -99.200 -91.000 HIS 108 0.900 -14.232 10.717 4.464 -99.200 -91.000 PHE 131 1.000 -8.884 0.521 5.663 -99.200 -91.000 PHE 141 1.000 -13.466 -1.338 3.424 -99.200 -91.000 TYR 162 0.840 6.713 11.509 -2.211 -99.200 -91.000 PHE 174 1.000 12.093 1.216 6.809 -99.200 -91.000 HIS 180 0.900 2.074 2.787 -4.076 -99.200 -91.000 TYR 185 0.840 -2.682 4.507 -3.413 -99.200 -91.000 PHE 190 1.000 0.850 15.778 -10.165 -99.200 -91.000 TYR 202 0.840 5.034 20.184 -12.079 -99.200 -91.000 PHE 212 1.000 4.638 15.391 -7.602 -99.200 -91.000 TYR 251 0.840 2.704 3.698 -16.479 -99.200 -91.000 HIS 261 0.900 16.066 10.897 -11.951 -99.200 -91.000 TYR 265 0.840 13.097 -1.739 -5.567 -99.200 -91.000 HIS 267 0.900 7.479 -4.057 -6.454 -99.200 -91.000 TRP 273 1.040 -6.629 -4.964 -3.694 -99.200 -91.000 TRP6 273 1.020 -6.447 -6.308 -1.752 -99.200 -91.000 PHE 283 1.000 4.312 -2.261 -20.805 -99.200 -91.000 TYR 291 0.840 15.330 0.046 -13.856 -99.200 -91.000 TYR 297 0.840 7.545 -7.242 -14.518 -99.200 -91.000 TYR 301 0.840 4.683 -12.905 -11.552 -99.200 -91.000 PHE 320 1.000 6.315 -15.460 -5.311 -99.200 -91.000 PHE 324 1.000 6.988 -13.635 1.852 -99.200 -91.000 HIS 336 0.900 11.752 -28.487 0.975 -99.200 -91.000 TYR 338 0.840 7.551 -28.336 2.533 -99.200 -91.000 HIS 343 0.900 -5.687 -13.362 1.450 -99.200 -91.000 PHE 349 1.000 -6.818 -4.018 4.023 -99.200 -91.000 TYR 359 0.840 -2.518 -15.822 8.164 -99.200 -91.000 TYR 362 0.840 4.216 -28.087 5.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqaA1 THR 2 HA 0.05 -0.08 0.13 -0.75 4.39 3.74 2gqaA1 THR 2 HB 0.23 -0.03 0.04 -0.04 4.32 4.51 2gqaA1 THR 2 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 2gqaA1 GLN 3 H 0.03 0.23 0.10 -0.55 8.47 8.28 2gqaA1 GLN 3 HA 0.08 0.12 0.37 -0.75 4.36 4.17 2gqaA1 GLN 3 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 2gqaA1 GLN 3 HB3 0.01 -0.06 0.12 -0.04 2.02 2.06 2gqaA1 GLN 3 HG2 0.02 0.03 -0.17 -0.04 2.40 2.24 2gqaA1 GLN 3 HG3 0.02 0.03 0.03 -0.04 2.39 2.43 2gqaA1 GLN 3 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2gqaA1 GLN 3 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2gqaA1 SER 4 H 0.01 0.08 -0.05 -0.55 8.46 7.96 2gqaA1 SER 4 HA -0.00 0.13 0.40 -0.75 4.49 4.26 2gqaA1 SER 4 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.89 2gqaA1 SER 4 HB3 -0.03 0.11 -0.00 -0.04 3.93 3.96 2gqaA1 LEU 5 H -0.03 0.04 -0.46 -0.55 8.37 7.37 2gqaA1 LEU 5 HA -0.17 0.07 0.34 -0.75 4.35 3.83 2gqaA1 LEU 5 HB2 -0.10 -0.12 -0.01 -0.04 1.64 1.38 2gqaA1 LEU 5 HB3 -0.28 0.24 0.01 -0.04 1.64 1.58 2gqaA1 LEU 5 HG -0.64 -0.01 -0.08 -0.04 1.64 0.88 2gqaA1 LEU 5 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2gqaA1 LEU 5 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.67 2gqaA1 PHE 6 H 0.05 0.36 -0.43 -0.55 8.34 7.76 2gqaA1 PHE 6 HA -0.02 0.09 0.91 -0.75 4.62 4.84 2gqaA1 PHE 6 HB2 -0.04 0.06 0.12 -0.04 3.15 3.25 2gqaA1 PHE 6 HB3 -0.04 -0.01 0.21 -0.04 3.06 3.18 2gqaA1 PHE 6 HD2 -0.05 0.18 -0.01 -0.04 7.28 7.36 2gqaA1 PHE 6 HE2 -0.08 -0.04 -0.12 -0.04 7.38 7.10 2gqaA1 PHE 6 HZ -0.13 0.04 0.04 -0.04 7.32 7.23 2gqaA1 GLN 7 H -0.04 0.35 -0.37 -0.55 8.47 7.87 2gqaA1 GLN 7 HA 0.03 0.08 0.79 -0.75 4.36 4.51 2gqaA1 GLN 7 HB2 -0.02 0.16 0.18 -0.04 2.15 2.42 2gqaA1 GLN 7 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2gqaA1 GLN 7 HG2 0.02 0.10 -0.03 -0.04 2.40 2.45 2gqaA1 GLN 7 HG3 -0.00 -0.12 0.03 -0.04 2.39 2.26 2gqaA1 GLN 7 HE21 0.00 -0.07 0.03 -0.04 6.97 6.89 2gqaA1 GLN 7 HE22 -0.00 0.05 0.04 -0.04 7.69 7.73 2gqaA1 PRO 8 HA -0.01 0.10 0.08 -0.51 4.44 4.10 2gqaA1 PRO 8 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.19 2gqaA1 PRO 8 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2gqaA1 PRO 8 HG2 0.00 -0.06 -0.04 -0.04 2.03 1.89 2gqaA1 PRO 8 HG3 0.01 -0.03 0.04 -0.04 2.03 2.01 2gqaA1 PRO 8 HD2 0.01 -0.02 0.25 -0.04 3.68 3.87 2gqaA1 PRO 8 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 2gqaA1 ILE 9 H -0.02 0.48 0.12 -0.55 8.25 8.28 2gqaA1 ILE 9 HA -0.02 0.05 0.57 -0.75 4.18 4.03 2gqaA1 ILE 9 HB -0.04 0.17 -0.32 -0.04 1.89 1.66 2gqaA1 ILE 9 HG12 -0.03 0.13 -0.25 -0.04 1.49 1.30 2gqaA1 ILE 9 HG13 -0.03 -0.07 0.09 -0.04 1.21 1.15 2gqaA1 ILE 9 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.56 2gqaA1 ILE 9 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.68 2gqaA1 THR 10 H -0.01 0.14 0.12 -0.55 8.28 7.98 2gqaA1 THR 10 HA 0.00 0.21 0.88 -0.75 4.39 4.74 2gqaA1 THR 10 HB -0.00 -0.05 0.14 -0.04 4.32 4.36 2gqaA1 THR 10 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2gqaA1 LEU 11 H 0.02 0.67 0.07 -0.55 8.37 8.59 2gqaA1 LEU 11 HA 0.04 0.15 0.80 -0.75 4.35 4.58 2gqaA1 LEU 11 HB2 -0.02 0.03 -0.19 -0.04 1.64 1.41 2gqaA1 LEU 11 HB3 0.03 -0.06 0.09 -0.04 1.64 1.67 2gqaA1 LEU 11 HG 0.13 0.04 -0.18 -0.04 1.64 1.58 2gqaA1 LEU 11 HD13 0.08 -0.00 -0.12 -0.04 0.93 0.85 2gqaA1 LEU 11 HD23 -0.20 -0.02 -0.18 -0.04 0.89 0.44 2gqaA1 GLY 12 H 0.05 0.18 0.02 -0.55 8.43 8.13 2gqaA1 GLY 12 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 2gqaA1 GLY 12 HA3 0.08 0.15 0.58 -0.51 4.01 4.31 2gqaA1 ALA 13 H 0.06 0.20 0.27 -0.55 8.40 8.38 2gqaA1 ALA 13 HA 0.02 0.11 0.60 -0.75 4.34 4.32 2gqaA1 ALA 13 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 2gqaA1 LEU 14 H 0.06 0.48 -0.23 -0.55 8.37 8.13 2gqaA1 LEU 14 HA 0.03 0.15 0.75 -0.75 4.35 4.53 2gqaA1 LEU 14 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 2gqaA1 LEU 14 HB3 0.06 -0.00 -0.01 -0.04 1.64 1.64 2gqaA1 LEU 14 HG 0.11 -0.07 0.04 -0.04 1.64 1.68 2gqaA1 LEU 14 HD13 0.24 0.01 -0.02 -0.04 0.93 1.12 2gqaA1 LEU 14 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 2gqaA1 THR 15 H 0.02 0.23 0.05 -0.55 8.28 8.03 2gqaA1 THR 15 HA 0.01 0.14 0.83 -0.75 4.39 4.61 2gqaA1 THR 15 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 2gqaA1 THR 15 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 2gqaA1 LEU 16 H -0.00 0.54 0.17 -0.55 8.37 8.53 2gqaA1 LEU 16 HA 0.01 0.10 0.59 -0.75 4.35 4.30 2gqaA1 LEU 16 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 2gqaA1 LEU 16 HB3 -0.03 0.05 0.14 -0.04 1.64 1.76 2gqaA1 LEU 16 HG -0.01 -0.01 -0.06 -0.04 1.64 1.52 2gqaA1 LEU 16 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.57 2gqaA1 LEU 16 HD23 0.01 0.05 -0.06 -0.04 0.89 0.84 2gqaA1 LYS 17 H 0.01 0.21 0.27 -0.55 8.42 8.36 2gqaA1 LYS 17 HA 0.02 0.07 0.48 -0.75 4.32 4.14 2gqaA1 LYS 17 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 2gqaA1 LYS 17 HB3 0.05 -0.04 0.04 -0.04 1.79 1.80 2gqaA1 LYS 17 HG2 0.03 -0.06 0.08 -0.04 1.46 1.47 2gqaA1 LYS 17 HG3 0.03 0.05 0.18 -0.04 1.46 1.67 2gqaA1 LYS 17 HD2 0.05 0.13 0.08 -0.04 1.69 1.91 2gqaA1 LYS 17 HD3 0.04 -0.11 0.06 -0.04 1.68 1.63 2gqaA1 LYS 17 HE2 0.03 -0.14 0.08 -0.04 2.99 2.92 2gqaA1 LYS 17 HE3 0.03 0.24 0.18 -0.04 2.99 3.41 2gqaA1 ASN 18 H -0.01 0.10 0.04 -0.55 8.53 8.11 2gqaA1 ASN 18 HA -0.04 0.40 0.26 -0.75 4.76 4.63 2gqaA1 ASN 18 HB2 -0.23 0.13 0.30 -0.04 2.88 3.04 2gqaA1 ASN 18 HB3 0.05 0.13 -0.15 -0.04 2.79 2.78 2gqaA1 ASN 18 HD21 0.08 0.35 0.03 -0.04 7.03 7.45 2gqaA1 ASN 18 HD22 0.14 0.02 -0.12 -0.04 7.74 7.74 2gqaA1 ARG 19 H -0.19 0.66 0.30 -0.55 8.46 8.68 2gqaA1 ARG 19 HA -0.11 0.16 0.70 -0.75 4.34 4.34 2gqaA1 ARG 19 HB2 -0.15 -0.11 0.18 -0.04 1.90 1.77 2gqaA1 ARG 19 HB3 -0.12 -0.02 0.36 -0.04 1.80 1.98 2gqaA1 ARG 19 HG2 -0.10 0.12 0.10 -0.04 1.67 1.75 2gqaA1 ARG 19 HG3 -0.09 -0.05 0.05 -0.04 1.67 1.54 2gqaA1 ARG 19 HD2 -0.08 0.10 -0.00 -0.04 3.22 3.20 2gqaA1 ARG 19 HD3 -0.07 -0.07 -0.41 -0.04 3.22 2.63 2gqaA1 ILE 20 H -0.11 0.10 -0.21 -0.55 8.25 7.48 2gqaA1 ILE 20 HA 0.07 0.23 0.79 -0.75 4.18 4.53 2gqaA1 ILE 20 HB -0.01 -0.03 0.13 -0.04 1.89 1.93 2gqaA1 ILE 20 HG12 -0.07 -0.02 -0.04 -0.04 1.49 1.32 2gqaA1 ILE 20 HG13 -0.28 0.02 -0.03 -0.04 1.21 0.88 2gqaA1 ILE 20 HG23 0.19 -0.01 -0.17 -0.04 0.93 0.90 2gqaA1 ILE 20 HD13 -0.39 0.00 -0.04 -0.04 0.88 0.41 2gqaA1 VAL 21 H 0.07 0.62 0.36 -0.55 8.24 8.74 2gqaA1 VAL 21 HA -0.04 0.32 1.02 -0.75 4.13 4.67 2gqaA1 VAL 21 HB -0.18 -0.14 -0.24 -0.04 2.12 1.52 2gqaA1 VAL 21 HG13 -0.23 -0.02 -0.50 -0.04 0.97 0.19 2gqaA1 VAL 21 HG23 -0.28 0.02 -0.37 -0.04 0.95 0.28 2gqaA1 MET 22 H -0.08 0.72 0.32 -0.55 8.47 8.88 2gqaA1 MET 22 HA 0.09 0.17 0.84 -0.75 4.52 4.87 2gqaA1 MET 22 HB2 -1.03 0.06 0.15 -0.04 2.15 1.28 2gqaA1 MET 22 HB3 -0.28 -0.10 0.30 -0.04 2.03 1.91 2gqaA1 MET 22 HG2 -0.13 0.11 -0.14 -0.04 2.63 2.42 2gqaA1 MET 22 HG3 -0.44 0.01 0.07 -0.04 2.56 2.16 2gqaA1 MET 22 HE3 -0.36 -0.01 -0.07 -0.04 2.10 1.62 2gqaA1 PRO 23 HA 0.05 0.07 0.32 -0.51 4.44 4.38 2gqaA1 PRO 23 HB2 0.01 0.07 -0.11 -0.04 2.28 2.21 2gqaA1 PRO 23 HB3 0.09 -0.07 -0.10 -0.04 2.02 1.90 2gqaA1 PRO 23 HG2 0.02 0.06 -0.20 -0.04 2.03 1.87 2gqaA1 PRO 23 HG3 0.03 -0.18 -0.32 -0.04 2.03 1.52 2gqaA1 PRO 23 HD2 0.15 0.30 0.10 -0.04 3.68 4.19 2gqaA1 PRO 23 HD3 0.13 0.02 -0.02 -0.04 3.65 3.74 2gqaA1 PRO 24 HA 0.02 0.24 0.06 -0.51 4.44 4.24 2gqaA1 PRO 24 HB2 -0.21 -0.17 -0.07 -0.04 2.28 1.79 2gqaA1 PRO 24 HB3 -0.12 0.23 -0.08 -0.04 2.02 2.01 2gqaA1 PRO 24 HG2 -0.23 -0.05 0.03 -0.04 2.03 1.74 2gqaA1 PRO 24 HG3 -0.25 -0.02 -0.06 -0.04 2.03 1.65 2gqaA1 PRO 24 HD2 0.02 -0.00 0.07 -0.04 3.68 3.72 2gqaA1 PRO 24 HD3 0.04 0.14 0.03 -0.04 3.65 3.81 2gqaA1 MET 25 H 0.11 0.22 0.02 -0.55 8.47 8.27 2gqaA1 MET 25 HA 0.04 0.04 0.79 -0.75 4.52 4.62 2gqaA1 MET 25 HB2 0.11 0.08 0.02 -0.04 2.15 2.32 2gqaA1 MET 25 HB3 0.07 0.05 -0.09 -0.04 2.03 2.03 2gqaA1 MET 25 HG2 -0.05 -0.06 -0.12 -0.04 2.63 2.37 2gqaA1 MET 25 HG3 0.01 0.16 -0.76 -0.04 2.56 1.93 2gqaA1 MET 25 HE3 0.08 0.10 -0.05 -0.04 2.10 2.19 2gqaA1 THR 26 H 0.12 0.11 0.08 -0.55 8.28 8.05 2gqaA1 THR 26 HA 0.23 -0.03 0.51 -0.75 4.39 4.34 2gqaA1 THR 26 HB 0.36 0.04 0.13 -0.04 4.32 4.80 2gqaA1 THR 26 HG23 0.37 0.01 -0.13 -0.04 1.22 1.43 2gqaA1 ARG 27 H 0.25 -0.06 0.30 -0.55 8.46 8.40 2gqaA1 ARG 27 HA 0.14 0.49 0.97 -0.75 4.34 5.19 2gqaA1 ARG 27 HB2 -0.03 -0.19 0.05 -0.04 1.90 1.68 2gqaA1 ARG 27 HB3 -0.11 0.15 0.10 -0.04 1.80 1.90 2gqaA1 ARG 27 HG2 0.02 0.09 -0.05 -0.04 1.67 1.70 2gqaA1 ARG 27 HG3 -0.51 -0.00 -0.00 -0.04 1.67 1.11 2gqaA1 ARG 27 HD2 0.03 0.13 -0.39 -0.04 3.22 2.95 2gqaA1 ARG 27 HD3 0.02 -0.07 -0.11 -0.04 3.22 3.02 2gqaA1 SER 28 H 0.35 -0.11 0.13 -0.55 8.46 8.28 2gqaA1 SER 28 HA 0.39 0.10 0.19 -0.75 4.49 4.42 2gqaA1 SER 28 HB2 0.62 -0.06 -0.17 -0.04 3.95 4.30 2gqaA1 SER 28 HB3 0.79 0.06 0.09 -0.04 3.93 4.84 2gqaA1 ARG 29 H 0.16 -0.05 -0.04 -0.55 8.46 7.98 2gqaA1 ARG 29 HA 0.01 0.30 0.78 -0.75 4.34 4.68 2gqaA1 ARG 29 HB2 -0.02 -0.13 -0.09 -0.04 1.90 1.62 2gqaA1 ARG 29 HB3 -0.05 -0.10 0.02 -0.04 1.80 1.64 2gqaA1 ARG 29 HG2 -0.02 0.02 -0.38 -0.04 1.67 1.25 2gqaA1 ARG 29 HG3 -0.13 -0.05 -0.18 -0.04 1.67 1.27 2gqaA1 ARG 29 HD2 -0.06 -0.03 -0.27 -0.04 3.22 2.81 2gqaA1 ARG 29 HD3 0.01 0.10 -0.42 -0.04 3.22 2.87 2gqaA1 ALA 30 H 0.17 0.38 0.02 -0.55 8.40 8.43 2gqaA1 ALA 30 HA -0.02 0.01 0.25 -0.75 4.34 3.82 2gqaA1 ALA 30 HB3 0.08 -0.05 -0.44 -0.04 1.41 0.96 2gqaA1 SER 31 H -0.04 0.60 0.20 -0.55 8.46 8.67 2gqaA1 SER 31 HA -0.03 0.08 0.44 -0.75 4.49 4.23 2gqaA1 SER 31 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.93 2gqaA1 SER 31 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 2gqaA1 GLN 32 H -0.01 0.21 0.20 -0.55 8.47 8.31 2gqaA1 GLN 32 HA 0.06 -0.12 0.75 -0.75 4.36 4.30 2gqaA1 GLN 32 HB2 0.02 0.04 0.10 -0.04 2.15 2.26 2gqaA1 GLN 32 HB3 0.10 -0.03 0.08 -0.04 2.02 2.12 2gqaA1 GLN 32 HG2 0.04 0.18 -0.10 -0.04 2.40 2.49 2gqaA1 GLN 32 HG3 0.19 -0.01 -0.02 -0.04 2.39 2.51 2gqaA1 GLN 32 HE21 0.26 -0.11 -0.14 -0.04 6.97 6.94 2gqaA1 GLN 32 HE22 0.25 0.52 -0.35 -0.04 7.69 8.07 2gqaA1 PRO 33 HA 0.07 0.01 0.42 -0.51 4.44 4.43 2gqaA1 PRO 33 HB2 0.04 0.01 0.08 -0.04 2.28 2.37 2gqaA1 PRO 33 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2gqaA1 PRO 33 HG2 0.02 0.03 -0.03 -0.04 2.03 2.01 2gqaA1 PRO 33 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2gqaA1 PRO 33 HD2 0.01 0.12 0.39 -0.04 3.68 4.16 2gqaA1 PRO 33 HD3 0.02 0.09 0.11 -0.04 3.65 3.82 2gqaA1 GLY 34 H 0.05 0.12 0.13 -0.55 8.43 8.19 2gqaA1 GLY 34 HA2 0.01 -0.00 0.31 -0.51 4.01 3.83 2gqaA1 GLY 34 HA3 -0.00 0.22 0.71 -0.51 4.01 4.43 2gqaA1 ASP 35 H 0.06 0.10 -0.11 -0.55 8.40 7.91 2gqaA1 ASP 35 HA 0.08 0.09 0.08 -0.75 4.63 4.12 2gqaA1 ASP 35 HB2 0.03 0.03 -0.09 -0.04 2.71 2.63 2gqaA1 ASP 35 HB3 0.07 0.14 0.27 -0.04 2.70 3.14 2gqaA1 VAL 36 H -0.02 0.47 -0.13 -0.55 8.24 8.01 2gqaA1 VAL 36 HA -0.14 0.14 0.88 -0.75 4.13 4.26 2gqaA1 VAL 36 HB -0.06 -0.05 -0.03 -0.04 2.12 1.94 2gqaA1 VAL 36 HG13 -0.09 0.08 -0.13 -0.04 0.97 0.79 2gqaA1 VAL 36 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.58 2gqaA1 ALA 37 H -0.43 0.21 0.21 -0.55 8.40 7.84 2gqaA1 ALA 37 HA -0.41 -0.02 0.40 -0.75 4.34 3.56 2gqaA1 ALA 37 HB3 -1.19 0.01 -0.10 -0.04 1.41 0.10 2gqaA1 ASN 38 H -0.14 0.06 0.16 -0.55 8.53 8.07 2gqaA1 ASN 38 HA -0.04 0.32 0.97 -0.75 4.76 5.25 2gqaA1 ASN 38 HB2 0.01 -0.21 0.22 -0.04 2.88 2.86 2gqaA1 ASN 38 HB3 -0.04 0.15 -0.06 -0.04 2.79 2.80 2gqaA1 ASN 38 HD21 -0.04 0.57 0.09 -0.04 7.03 7.61 2gqaA1 ASN 38 HD22 -0.04 -0.06 0.07 -0.04 7.74 7.66 2gqaA1 HIS 39 H 0.10 0.20 0.17 -0.55 8.41 8.33 2gqaA1 HIS 39 HA 0.01 0.15 0.39 -0.75 4.63 4.43 2gqaA1 HIS 39 HB2 -0.01 0.06 0.14 -0.04 3.26 3.42 2gqaA1 HIS 39 HB3 -0.01 -0.04 0.16 -0.04 3.20 3.26 2gqaA1 HIS 39 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 2gqaA1 HIS 39 HE1 0.02 0.06 -0.02 -0.04 7.75 7.77 2gqaA1 MET 40 H 0.04 0.12 -0.03 -0.55 8.47 8.05 2gqaA1 MET 40 HA -0.12 0.11 0.41 -0.75 4.52 4.18 2gqaA1 MET 40 HB2 -0.03 0.06 0.01 -0.04 2.15 2.15 2gqaA1 MET 40 HB3 0.01 -0.02 0.08 -0.04 2.03 2.06 2gqaA1 MET 40 HG2 -0.02 -0.09 0.01 -0.04 2.63 2.50 2gqaA1 MET 40 HG3 -0.05 0.06 -0.20 -0.04 2.56 2.34 2gqaA1 MET 40 HE3 -0.02 -0.06 0.03 -0.04 2.10 2.01 2gqaA1 MET 41 H -0.01 0.03 -0.42 -0.55 8.47 7.52 2gqaA1 MET 41 HA 0.06 0.13 0.41 -0.75 4.52 4.36 2gqaA1 MET 41 HB2 0.01 0.05 0.12 -0.04 2.15 2.28 2gqaA1 MET 41 HB3 0.24 0.05 0.00 -0.04 2.03 2.28 2gqaA1 MET 41 HG2 0.00 0.08 -0.03 -0.04 2.63 2.64 2gqaA1 MET 41 HG3 -0.03 -0.01 -0.08 -0.04 2.56 2.40 2gqaA1 MET 41 HE3 -0.17 0.04 0.01 -0.04 2.10 1.93 2gqaA1 ALA 42 H 0.02 0.38 -0.12 -0.55 8.40 8.13 2gqaA1 ALA 42 HA 0.18 0.03 0.41 -0.75 4.34 4.20 2gqaA1 ALA 42 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2gqaA1 ILE 43 H -0.14 0.44 -0.15 -0.55 8.25 7.86 2gqaA1 ILE 43 HA -0.04 0.05 0.38 -0.75 4.18 3.82 2gqaA1 ILE 43 HB -0.09 0.05 0.15 -0.04 1.89 1.96 2gqaA1 ILE 43 HG12 -0.62 0.14 0.05 -0.04 1.49 1.02 2gqaA1 ILE 43 HG13 -0.24 -0.07 -0.01 -0.04 1.21 0.84 2gqaA1 ILE 43 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 2gqaA1 ILE 43 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75 2gqaA1 TYR 44 H 0.10 0.50 -0.17 -0.55 8.29 8.17 2gqaA1 TYR 44 HA -0.05 0.06 0.37 -0.75 4.56 4.18 2gqaA1 TYR 44 HB2 -0.10 -0.05 0.03 -0.04 3.06 2.90 2gqaA1 TYR 44 HB3 -0.17 0.02 0.23 -0.04 2.98 3.02 2gqaA1 TYR 44 HD2 -0.53 0.07 -0.00 -0.04 7.15 6.64 2gqaA1 TYR 44 HE2 -0.35 0.01 0.01 -0.04 6.85 6.48 2gqaA1 TYR 45 H 0.11 0.53 -0.13 -0.55 8.29 8.25 2gqaA1 TYR 45 HA -0.36 0.07 0.46 -0.75 4.56 3.97 2gqaA1 TYR 45 HB2 0.04 0.07 0.10 -0.04 3.06 3.22 2gqaA1 TYR 45 HB3 -0.05 -0.01 -0.07 -0.04 2.98 2.81 2gqaA1 TYR 45 HD2 0.05 0.07 -0.07 -0.04 7.15 7.16 2gqaA1 TYR 45 HE2 0.28 -0.01 -0.04 -0.04 6.85 7.03 2gqaA1 ALA 46 H 0.07 0.53 -0.15 -0.55 8.40 8.31 2gqaA1 ALA 46 HA 0.02 0.04 0.33 -0.75 4.34 3.98 2gqaA1 ALA 46 HB3 0.02 -0.01 0.01 -0.04 1.41 1.40 2gqaA1 GLN 47 H -0.02 0.54 -0.27 -0.55 8.47 8.18 2gqaA1 GLN 47 HA 0.02 -0.03 0.43 -0.75 4.36 4.04 2gqaA1 GLN 47 HB2 -0.02 0.23 0.14 -0.04 2.15 2.46 2gqaA1 GLN 47 HB3 0.04 -0.08 0.06 -0.04 2.02 1.99 2gqaA1 GLN 47 HG2 0.04 -0.10 0.05 -0.04 2.40 2.34 2gqaA1 GLN 47 HG3 0.03 0.17 0.05 -0.04 2.39 2.59 2gqaA1 GLN 47 HE21 0.06 0.41 0.16 -0.04 6.97 7.57 2gqaA1 GLN 47 HE22 0.04 -0.12 0.02 -0.04 7.69 7.60 2gqaA1 ARG 48 H -0.09 0.38 -0.55 -0.55 8.46 7.66 2gqaA1 ARG 48 HA 0.09 0.35 0.97 -0.75 4.34 4.99 2gqaA1 ARG 48 HB2 -0.34 0.06 0.15 -0.04 1.90 1.73 2gqaA1 ARG 48 HB3 -0.60 -0.14 0.24 -0.04 1.80 1.26 2gqaA1 ARG 48 HG2 0.12 0.01 0.09 -0.04 1.67 1.84 2gqaA1 ARG 48 HG3 -0.10 -0.08 -0.22 -0.04 1.67 1.24 2gqaA1 ARG 48 HD2 -0.82 0.05 -0.01 -0.04 3.22 2.40 2gqaA1 ARG 48 HD3 -0.40 -0.13 -0.03 -0.04 3.22 2.62 2gqaA1 ALA 49 H 0.00 0.43 -0.32 -0.55 8.40 7.97 2gqaA1 ALA 49 HA -0.02 0.03 0.34 -0.75 4.34 3.93 2gqaA1 ALA 49 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2gqaA1 SER 50 H 0.09 0.13 -0.57 -0.55 8.46 7.56 2gqaA1 SER 50 HA 0.07 0.21 0.63 -0.75 4.49 4.65 2gqaA1 SER 50 HB2 0.10 -0.06 0.10 -0.04 3.95 4.04 2gqaA1 SER 50 HB3 0.08 0.01 0.04 -0.04 3.93 4.02 2gqaA1 ALA 51 H 0.09 0.31 -0.21 -0.55 8.40 8.05 2gqaA1 ALA 51 HA 0.20 -0.07 0.40 -0.75 4.34 4.11 2gqaA1 ALA 51 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2gqaA1 GLY 52 H 0.03 0.37 0.23 -0.55 8.43 8.51 2gqaA1 GLY 52 HA2 0.01 -0.01 0.56 -0.51 4.01 4.06 2gqaA1 GLY 52 HA3 -0.03 0.14 0.34 -0.51 4.01 3.95 2gqaA1 LEU 53 H -0.04 0.33 0.05 -0.55 8.37 8.16 2gqaA1 LEU 53 HA -0.05 0.22 0.71 -0.75 4.35 4.47 2gqaA1 LEU 53 HB2 -0.17 0.08 -0.26 -0.04 1.64 1.24 2gqaA1 LEU 53 HB3 -0.20 -0.08 -0.15 -0.04 1.64 1.16 2gqaA1 LEU 53 HG -0.20 -0.01 -0.63 -0.04 1.64 0.76 2gqaA1 LEU 53 HD13 -0.21 0.02 -0.24 -0.04 0.93 0.46 2gqaA1 LEU 53 HD23 -0.53 -0.03 -0.30 -0.04 0.89 -0.01 2gqaA1 ILE 54 H -0.04 0.64 0.24 -0.55 8.25 8.54 2gqaA1 ILE 54 HA -0.10 0.12 0.98 -0.75 4.18 4.42 2gqaA1 ILE 54 HB -0.06 0.03 0.08 -0.04 1.89 1.90 2gqaA1 ILE 54 HG12 -0.19 0.01 -0.03 -0.04 1.49 1.24 2gqaA1 ILE 54 HG13 -0.09 -0.00 -0.25 -0.04 1.21 0.83 2gqaA1 ILE 54 HG23 -0.04 -0.02 -0.30 -0.04 0.93 0.53 2gqaA1 ILE 54 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 2gqaA1 VAL 55 H -0.04 0.77 0.14 -0.55 8.24 8.56 2gqaA1 VAL 55 HA 0.02 0.11 0.86 -0.75 4.13 4.36 2gqaA1 VAL 55 HB -0.00 -0.04 -0.01 -0.04 2.12 2.03 2gqaA1 VAL 55 HG13 0.02 0.02 -0.20 -0.04 0.97 0.76 2gqaA1 VAL 55 HG23 -0.06 -0.01 -0.28 -0.04 0.95 0.56 2gqaA1 SER 56 H -0.11 0.70 0.24 -0.55 8.46 8.74 2gqaA1 SER 56 HA -0.03 0.08 0.38 -0.75 4.49 4.16 2gqaA1 SER 56 HB2 -0.22 -0.04 0.10 -0.04 3.95 3.74 2gqaA1 SER 56 HB3 -0.33 0.08 0.09 -0.04 3.93 3.72 2gqaA1 GLU 57 H 0.43 0.12 0.13 -0.55 8.60 8.74 2gqaA1 GLU 57 HA 0.05 -0.13 0.29 -0.75 4.29 3.75 2gqaA1 GLU 57 HB2 0.20 -0.14 -0.15 -0.04 2.09 1.96 2gqaA1 GLU 57 HB3 0.31 0.36 -0.01 -0.04 1.99 2.61 2gqaA1 GLU 57 HG2 0.61 -0.08 0.05 -0.04 2.34 2.89 2gqaA1 GLU 57 HG3 0.44 0.17 -0.19 -0.04 2.34 2.71 2gqaA1 GLY 58 H -0.35 -0.02 0.01 -0.55 8.43 7.53 2gqaA1 GLY 58 HA2 -0.23 0.20 0.32 -0.51 4.01 3.79 2gqaA1 GLY 58 HA3 -1.02 -0.09 0.25 -0.51 4.01 2.64 2gqaA1 THR 59 H 0.18 0.67 0.30 -0.55 8.28 8.88 2gqaA1 THR 59 HA 0.45 0.32 0.92 -0.75 4.39 5.33 2gqaA1 THR 59 HB 0.48 0.03 -0.13 -0.04 4.32 4.66 2gqaA1 THR 59 HG23 -0.11 0.01 -0.08 -0.04 1.22 1.00 2gqaA1 GLN 60 H 0.32 0.26 0.07 -0.55 8.47 8.57 2gqaA1 GLN 60 HA 0.15 0.23 0.53 -0.75 4.36 4.52 2gqaA1 GLN 60 HB2 -0.08 -0.09 -0.08 -0.04 2.15 1.86 2gqaA1 GLN 60 HB3 -0.05 -0.01 -0.10 -0.04 2.02 1.82 2gqaA1 GLN 60 HG2 0.31 -0.16 0.03 -0.04 2.40 2.54 2gqaA1 GLN 60 HG3 0.14 0.09 -0.05 -0.04 2.39 2.53 2gqaA1 GLN 60 HE21 0.13 0.44 -0.11 -0.04 6.97 7.39 2gqaA1 GLN 60 HE22 0.16 -0.09 -0.06 -0.04 7.69 7.66 2gqaA1 ILE 61 H -0.04 0.43 0.32 -0.55 8.25 8.40 2gqaA1 ILE 61 HA 0.12 0.16 0.53 -0.75 4.18 4.23 2gqaA1 ILE 61 HB -0.11 0.10 -0.03 -0.04 1.89 1.82 2gqaA1 ILE 61 HG12 -0.23 0.15 0.12 -0.04 1.49 1.50 2gqaA1 ILE 61 HG13 -0.20 -0.06 -0.23 -0.04 1.21 0.68 2gqaA1 ILE 61 HG23 -0.06 0.02 -0.01 -0.04 0.93 0.84 2gqaA1 ILE 61 HD13 -0.79 -0.03 -0.12 -0.04 0.88 -0.10 2gqaA1 SER 62 H -0.15 0.17 -0.14 -0.55 8.46 7.79 2gqaA1 SER 62 HA -1.03 0.18 0.47 -0.75 4.49 3.36 2gqaA1 SER 62 HB2 -0.32 0.05 0.13 -0.04 3.95 3.77 2gqaA1 SER 62 HB3 -0.23 0.17 -0.25 -0.04 3.93 3.58 2gqaA1 PRO 63 HA -0.10 0.12 0.48 -0.51 4.44 4.43 2gqaA1 PRO 63 HB2 -0.15 0.04 0.04 -0.04 2.28 2.18 2gqaA1 PRO 63 HB3 -0.07 0.06 0.06 -0.04 2.02 2.03 2gqaA1 PRO 63 HG2 -0.16 0.08 0.06 -0.04 2.03 1.98 2gqaA1 PRO 63 HG3 -0.18 0.04 0.04 -0.04 2.03 1.89 2gqaA1 PRO 63 HD2 -0.36 0.12 0.19 -0.04 3.68 3.59 2gqaA1 PRO 63 HD3 -1.08 0.16 0.17 -0.04 3.65 2.86 2gqaA1 THR 64 H -0.22 0.10 -0.19 -0.55 8.28 7.42 2gqaA1 THR 64 HA -0.17 0.27 0.70 -0.75 4.39 4.44 2gqaA1 THR 64 HB -0.09 0.06 0.10 -0.04 4.32 4.34 2gqaA1 THR 64 HG23 -0.09 0.03 -0.06 -0.04 1.22 1.06 2gqaA1 ALA 65 H -0.34 0.32 -0.50 -0.55 8.40 7.33 2gqaA1 ALA 65 HA -1.24 0.09 0.73 -0.75 4.34 3.16 2gqaA1 ALA 65 HB3 -0.53 0.01 0.20 -0.04 1.41 1.05 2gqaA1 LYS 66 H -0.29 0.23 -0.25 -0.55 8.42 7.56 2gqaA1 LYS 66 HA -0.42 -0.02 0.57 -0.75 4.32 3.69 2gqaA1 LYS 66 HB2 -0.11 -0.04 0.10 -0.04 1.87 1.78 2gqaA1 LYS 66 HB3 -0.18 0.28 0.14 -0.04 1.79 1.99 2gqaA1 LYS 66 HG2 -0.22 -0.05 -0.23 -0.04 1.46 0.92 2gqaA1 LYS 66 HG3 -0.11 -0.07 0.07 -0.04 1.46 1.31 2gqaA1 LYS 66 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 2gqaA1 LYS 66 HD3 -0.08 0.32 0.12 -0.04 1.68 2.00 2gqaA1 LYS 66 HE2 -0.15 -0.02 -0.09 -0.04 2.99 2.69 2gqaA1 LYS 66 HE3 -0.02 -0.07 0.10 -0.04 2.99 2.96 2gqaA1 GLY 67 H -0.60 0.02 0.20 -0.55 8.43 7.50 2gqaA1 GLY 67 HA2 -0.48 0.18 0.99 -0.51 4.01 4.18 2gqaA1 GLY 67 HA3 -0.72 0.17 0.37 -0.51 4.01 3.32 2gqaA1 TYR 68 H -0.27 0.04 0.18 -0.55 8.29 7.69 2gqaA1 TYR 68 HA -0.68 0.31 1.03 -0.75 4.56 4.47 2gqaA1 TYR 68 HB2 -0.29 -0.05 0.01 -0.04 3.06 2.69 2gqaA1 TYR 68 HB3 -1.48 0.06 0.05 -0.04 2.98 1.56 2gqaA1 TYR 68 HD2 -0.92 -0.11 0.01 -0.04 7.15 6.09 2gqaA1 TYR 68 HE2 -0.05 0.05 0.02 -0.04 6.85 6.82 2gqaA1 ALA 69 H -0.48 0.38 0.12 -0.55 8.40 7.87 2gqaA1 ALA 69 HA -0.42 0.01 0.42 -0.75 4.34 3.60 2gqaA1 ALA 69 HB3 -1.25 -0.03 -0.08 -0.04 1.41 0.01 2gqaA1 TRP 70 H -0.23 0.09 0.16 -0.55 7.97 7.43 2gqaA1 TRP 70 HA 0.08 0.01 0.26 -0.75 4.62 4.22 2gqaA1 TRP 70 HB2 0.16 0.18 -0.12 -0.04 3.23 3.41 2gqaA1 TRP 70 HB3 0.08 0.09 -0.06 -0.04 3.23 3.30 2gqaA1 TRP 70 HD1 0.05 -0.01 -0.01 -0.04 7.22 7.21 2gqaA1 TRP 70 HE1 0.04 -0.04 -0.01 -0.04 10.20 10.14 2gqaA1 TRP 70 HE3 0.15 0.18 -0.11 -0.04 7.59 7.76 2gqaA1 TRP 70 HZ2 0.03 -0.02 0.02 -0.04 7.44 7.44 2gqaA1 TRP 70 HZ3 -0.06 0.08 -0.22 -0.04 7.13 6.89 2gqaA1 TRP 70 HH2 0.00 0.01 -0.41 -0.04 7.19 6.75 2gqaA1 THR 71 H 0.15 0.22 -0.21 -0.55 8.28 7.89 2gqaA1 THR 71 HA 0.30 0.01 0.77 -0.75 4.39 4.71 2gqaA1 THR 71 HB 0.43 0.17 0.11 -0.04 4.32 4.99 2gqaA1 THR 71 HG23 0.34 0.00 -0.07 -0.04 1.22 1.45 2gqaA1 PRO 72 HA 0.06 0.18 0.46 -0.51 4.44 4.63 2gqaA1 PRO 72 HB2 -0.13 0.14 0.02 -0.04 2.28 2.26 2gqaA1 PRO 72 HB3 -0.18 -0.10 -0.03 -0.04 2.02 1.67 2gqaA1 PRO 72 HG2 0.58 0.13 0.11 -0.04 2.03 2.81 2gqaA1 PRO 72 HG3 0.32 0.01 0.05 -0.04 2.03 2.37 2gqaA1 PRO 72 HD2 0.34 0.10 0.29 -0.04 3.68 4.37 2gqaA1 PRO 72 HD3 0.20 0.01 0.23 -0.04 3.65 4.06 2gqaA1 GLY 73 H 0.03 0.57 0.39 -0.55 8.43 8.87 2gqaA1 GLY 73 HA2 0.24 0.12 0.79 -0.51 4.01 4.65 2gqaA1 GLY 73 HA3 -0.03 -0.06 0.39 -0.51 4.01 3.80 2gqaA1 ILE 74 H 0.24 0.43 0.12 -0.55 8.25 8.48 2gqaA1 ILE 74 HA 0.27 0.13 0.59 -0.75 4.18 4.41 2gqaA1 ILE 74 HB 0.28 0.03 -0.29 -0.04 1.89 1.87 2gqaA1 ILE 74 HG12 0.09 0.00 0.07 -0.04 1.49 1.61 2gqaA1 ILE 74 HG13 0.27 0.01 -0.04 -0.04 1.21 1.41 2gqaA1 ILE 74 HG23 0.12 0.04 -0.14 -0.04 0.93 0.90 2gqaA1 ILE 74 HD13 -0.27 -0.00 -0.06 -0.04 0.88 0.50 2gqaA1 TYR 75 H -0.38 -0.04 0.02 -0.55 8.29 7.35 2gqaA1 TYR 75 HA 0.06 0.32 0.99 -0.75 4.56 5.18 2gqaA1 TYR 75 HB2 0.02 0.00 0.09 -0.04 3.06 3.13 2gqaA1 TYR 75 HB3 0.02 0.22 -0.13 -0.04 2.98 3.05 2gqaA1 TYR 75 HD2 0.03 0.08 -0.26 -0.04 7.15 6.96 2gqaA1 TYR 75 HE2 0.01 0.04 -0.14 -0.04 6.85 6.71 2gqaA1 THR 76 H -0.31 -0.02 0.06 -0.55 8.28 7.46 2gqaA1 THR 76 HA 0.04 0.33 0.91 -0.75 4.39 4.92 2gqaA1 THR 76 HB -0.02 0.04 0.14 -0.04 4.32 4.44 2gqaA1 THR 76 HG23 -0.18 0.02 -0.03 -0.04 1.22 0.98 2gqaA1 PRO 77 HA 0.04 0.16 0.40 -0.51 4.44 4.53 2gqaA1 PRO 77 HB2 0.02 -0.00 0.06 -0.04 2.28 2.31 2gqaA1 PRO 77 HB3 0.03 0.10 0.08 -0.04 2.02 2.18 2gqaA1 PRO 77 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2gqaA1 PRO 77 HG3 0.03 0.12 0.08 -0.04 2.03 2.22 2gqaA1 PRO 77 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2gqaA1 PRO 77 HD3 0.04 0.22 0.26 -0.04 3.65 4.13 2gqaA1 GLU 78 H -0.01 0.13 -0.15 -0.55 8.60 8.03 2gqaA1 GLU 78 HA -0.00 0.12 0.41 -0.75 4.29 4.07 2gqaA1 GLU 78 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 2gqaA1 GLU 78 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.97 2gqaA1 GLU 78 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 2gqaA1 GLU 78 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 2gqaA1 GLN 79 H -0.05 0.02 -0.30 -0.55 8.47 7.59 2gqaA1 GLN 79 HA -0.08 -0.00 0.48 -0.75 4.36 4.00 2gqaA1 GLN 79 HB2 -0.09 -0.08 0.03 -0.04 2.15 1.97 2gqaA1 GLN 79 HB3 0.01 0.36 -0.09 -0.04 2.02 2.26 2gqaA1 GLN 79 HG2 -0.13 0.21 0.07 -0.04 2.40 2.51 2gqaA1 GLN 79 HG3 -0.15 -0.08 0.00 -0.04 2.39 2.12 2gqaA1 GLN 79 HE21 -0.56 -0.10 0.02 -0.04 6.97 6.29 2gqaA1 GLN 79 HE22 -0.18 0.58 0.16 -0.04 7.69 8.22 2gqaA1 ILE 80 H 0.06 0.43 -0.26 -0.55 8.25 7.93 2gqaA1 ILE 80 HA 0.27 0.08 0.40 -0.75 4.18 4.18 2gqaA1 ILE 80 HB 0.08 0.06 0.10 -0.04 1.89 2.09 2gqaA1 ILE 80 HG12 0.14 0.07 -0.10 -0.04 1.49 1.56 2gqaA1 ILE 80 HG13 0.10 -0.02 -0.19 -0.04 1.21 1.06 2gqaA1 ILE 80 HG23 0.10 0.03 -0.20 -0.04 0.93 0.82 2gqaA1 ILE 80 HD13 0.07 -0.02 -0.17 -0.04 0.88 0.73 2gqaA1 ALA 81 H 0.05 0.47 -0.14 -0.55 8.40 8.23 2gqaA1 ALA 81 HA 0.06 0.08 0.41 -0.75 4.34 4.13 2gqaA1 ALA 81 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2gqaA1 GLY 82 H -0.00 0.53 -0.14 -0.55 8.43 8.27 2gqaA1 GLY 82 HA2 -0.04 -0.02 0.41 -0.51 4.01 3.85 2gqaA1 GLY 82 HA3 -0.13 0.09 0.36 -0.51 4.01 3.82 2gqaA1 TRP 83 H 0.16 0.55 -0.14 -0.55 7.97 7.98 2gqaA1 TRP 83 HA 0.03 -0.07 0.50 -0.75 4.62 4.32 2gqaA1 TRP 83 HB2 0.12 0.17 0.21 -0.04 3.23 3.69 2gqaA1 TRP 83 HB3 0.10 0.02 0.02 -0.04 3.23 3.33 2gqaA1 TRP 83 HD1 0.13 0.03 0.00 -0.04 7.22 7.34 2gqaA1 TRP 83 HE1 0.11 0.07 -0.22 -0.04 10.20 10.12 2gqaA1 TRP 83 HE3 0.05 -0.02 0.07 -0.04 7.59 7.64 2gqaA1 TRP 83 HZ2 0.16 0.08 -0.08 -0.04 7.44 7.55 2gqaA1 TRP 83 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.08 2gqaA1 TRP 83 HH2 0.24 -0.06 -0.00 -0.04 7.19 7.32 2gqaA1 ARG 84 H 0.14 0.37 -0.26 -0.55 8.46 8.16 2gqaA1 ARG 84 HA -0.02 0.43 0.54 -0.75 4.34 4.54 2gqaA1 ARG 84 HB2 0.06 0.05 0.16 -0.04 1.90 2.13 2gqaA1 ARG 84 HB3 0.05 0.12 0.21 -0.04 1.80 2.14 2gqaA1 ARG 84 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 2gqaA1 ARG 84 HG3 0.02 -0.09 -0.20 -0.04 1.67 1.36 2gqaA1 ARG 84 HD2 -0.00 0.01 0.06 -0.04 3.22 3.24 2gqaA1 ARG 84 HD3 0.02 0.10 -0.14 -0.04 3.22 3.15 2gqaA1 ILE 85 H 0.04 0.41 -0.23 -0.55 8.25 7.93 2gqaA1 ILE 85 HA 0.03 0.03 0.43 -0.75 4.18 3.92 2gqaA1 ILE 85 HB 0.03 0.13 0.06 -0.04 1.89 2.07 2gqaA1 ILE 85 HG12 0.03 -0.01 0.01 -0.04 1.49 1.47 2gqaA1 ILE 85 HG13 0.03 0.22 0.07 -0.04 1.21 1.48 2gqaA1 ILE 85 HG23 0.07 -0.04 -0.08 -0.04 0.93 0.84 2gqaA1 ILE 85 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 2gqaA1 VAL 86 H 0.08 0.31 -0.31 -0.55 8.24 7.77 2gqaA1 VAL 86 HA 0.08 -0.04 0.46 -0.75 4.13 3.87 2gqaA1 VAL 86 HB 0.34 0.21 0.18 -0.04 2.12 2.81 2gqaA1 VAL 86 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 2gqaA1 VAL 86 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.98 2gqaA1 THR 87 H -0.14 0.70 0.03 -0.55 8.28 8.32 2gqaA1 THR 87 HA -0.40 -0.03 0.32 -0.75 4.39 3.53 2gqaA1 THR 87 HB -0.48 0.07 -0.04 -0.04 4.32 3.83 2gqaA1 THR 87 HG23 -1.03 0.00 -0.16 -0.04 1.22 -0.01 2gqaA1 GLU 88 H -0.05 0.57 -0.25 -0.55 8.60 8.32 2gqaA1 GLU 88 HA 0.05 0.04 0.45 -0.75 4.29 4.08 2gqaA1 GLU 88 HB2 0.02 0.07 0.17 -0.04 2.09 2.30 2gqaA1 GLU 88 HB3 0.03 -0.09 0.01 -0.04 1.99 1.90 2gqaA1 GLU 88 HG2 0.01 0.25 0.10 -0.04 2.34 2.66 2gqaA1 GLU 88 HG3 0.02 -0.11 -0.01 -0.04 2.34 2.20 2gqaA1 ALA 89 H -0.01 0.47 -0.18 -0.55 8.40 8.14 2gqaA1 ALA 89 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 2gqaA1 ALA 89 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2gqaA1 VAL 90 H -0.08 0.52 -0.15 -0.55 8.24 7.99 2gqaA1 VAL 90 HA -0.02 0.05 0.43 -0.75 4.13 3.84 2gqaA1 VAL 90 HB -0.28 0.06 0.06 -0.04 2.12 1.92 2gqaA1 VAL 90 HG13 -0.08 0.01 -0.32 -0.04 0.97 0.54 2gqaA1 VAL 90 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 2gqaA1 HIS 91 H -0.15 0.71 -0.05 -0.55 8.41 8.37 2gqaA1 HIS 91 HA 0.00 0.07 0.54 -0.75 4.63 4.49 2gqaA1 HIS 91 HB2 -0.01 0.08 0.21 -0.04 3.26 3.50 2gqaA1 HIS 91 HB3 -0.00 -0.09 0.08 -0.04 3.20 3.15 2gqaA1 HIS 91 HD2 0.00 0.43 0.18 -0.04 6.97 7.54 2gqaA1 HIS 91 HE1 -0.06 0.55 0.16 -0.04 7.75 8.35 2gqaA1 ALA 92 H 0.06 0.49 -0.29 -0.55 8.40 8.12 2gqaA1 ALA 92 HA 0.05 -0.02 0.43 -0.75 4.34 4.04 2gqaA1 ALA 92 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 2gqaA1 LYS 93 H 0.05 0.36 -0.55 -0.55 8.42 7.72 2gqaA1 LYS 93 HA 0.04 0.04 0.68 -0.75 4.32 4.32 2gqaA1 LYS 93 HB2 0.03 0.17 0.14 -0.04 1.87 2.17 2gqaA1 LYS 93 HB3 0.03 -0.04 0.10 -0.04 1.79 1.84 2gqaA1 LYS 93 HG2 0.03 0.07 0.02 -0.04 1.46 1.54 2gqaA1 LYS 93 HG3 0.02 0.06 0.10 -0.04 1.46 1.60 2gqaA1 LYS 93 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2gqaA1 LYS 93 HD3 0.03 0.01 -0.04 -0.04 1.68 1.65 2gqaA1 LYS 93 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2gqaA1 LYS 93 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 2gqaA1 GLY 94 H 0.07 0.40 -0.28 -0.55 8.43 8.07 2gqaA1 GLY 94 HA2 0.06 0.01 0.35 -0.51 4.01 3.91 2gqaA1 GLY 94 HA3 0.04 0.00 0.51 -0.51 4.01 4.05 2gqaA1 CYS 95 H 0.10 0.20 0.10 -0.55 8.50 8.35 2gqaA1 CYS 95 HA 0.05 0.20 0.85 -0.75 4.58 4.93 2gqaA1 CYS 95 HB2 0.03 0.30 -0.07 -0.04 2.97 3.19 2gqaA1 CYS 95 HB3 0.02 -0.10 -0.09 -0.04 2.97 2.75 2gqaA1 ALA 96 H 0.05 0.31 0.16 -0.55 8.40 8.36 2gqaA1 ALA 96 HA 0.22 0.16 0.86 -0.75 4.34 4.83 2gqaA1 ALA 96 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 2gqaA1 ILE 97 H 0.24 0.20 0.18 -0.55 8.25 8.31 2gqaA1 ILE 97 HA 0.11 0.34 0.92 -0.75 4.18 4.79 2gqaA1 ILE 97 HB -0.08 0.07 -0.25 -0.04 1.89 1.59 2gqaA1 ILE 97 HG12 0.23 -0.07 -0.38 -0.04 1.49 1.23 2gqaA1 ILE 97 HG13 -0.02 0.10 -0.14 -0.04 1.21 1.10 2gqaA1 ILE 97 HG23 -0.24 -0.02 -0.01 -0.04 0.93 0.63 2gqaA1 ILE 97 HD13 -0.30 -0.02 -0.19 -0.04 0.88 0.34 2gqaA1 PHE 98 H 0.24 0.63 0.29 -0.55 8.34 8.95 2gqaA1 PHE 98 HA 0.02 0.25 0.85 -0.75 4.62 4.98 2gqaA1 PHE 98 HB2 0.05 0.01 -0.10 -0.04 3.15 3.06 2gqaA1 PHE 98 HB3 -0.05 -0.07 -0.44 -0.04 3.06 2.46 2gqaA1 PHE 98 HD2 0.01 -0.07 -0.66 -0.04 7.28 6.52 2gqaA1 PHE 98 HE2 -0.04 0.00 -0.35 -0.04 7.38 6.95 2gqaA1 PHE 98 HZ 0.05 0.14 -0.15 -0.04 7.32 7.32 2gqaA1 ALA 99 H -0.52 0.61 0.37 -0.55 8.40 8.31 2gqaA1 ALA 99 HA -0.85 0.07 0.75 -0.75 4.34 3.56 2gqaA1 ALA 99 HB3 -1.85 0.03 0.07 -0.04 1.41 -0.38 2gqaA1 GLN 100 H -0.29 0.27 0.02 -0.55 8.47 7.92 2gqaA1 GLN 100 HA -0.10 0.18 0.81 -0.75 4.36 4.50 2gqaA1 GLN 100 HB2 -0.14 0.08 -0.08 -0.04 2.15 1.98 2gqaA1 GLN 100 HB3 -0.17 -0.01 -0.16 -0.04 2.02 1.63 2gqaA1 GLN 100 HG2 -0.10 -0.01 -0.37 -0.04 2.40 1.89 2gqaA1 GLN 100 HG3 -0.14 0.02 -0.19 -0.04 2.39 2.04 2gqaA1 GLN 100 HE21 -0.91 -0.03 -0.11 -0.04 6.97 5.88 2gqaA1 GLN 100 HE22 -0.46 0.01 -0.18 -0.04 7.69 7.02 2gqaA1 LEU 101 H -0.02 0.41 0.25 -0.55 8.37 8.46 2gqaA1 LEU 101 HA 0.09 0.18 0.54 -0.75 4.35 4.42 2gqaA1 LEU 101 HB2 0.19 -0.09 0.12 -0.04 1.64 1.82 2gqaA1 LEU 101 HB3 0.24 -0.02 0.00 -0.04 1.64 1.83 2gqaA1 LEU 101 HG -0.07 0.06 0.02 -0.04 1.64 1.60 2gqaA1 LEU 101 HD13 0.03 0.00 -0.08 -0.04 0.93 0.85 2gqaA1 LEU 101 HD23 -0.09 0.01 -0.18 -0.04 0.89 0.59 2gqaA1 TRP 102 H 0.30 0.60 0.27 -0.55 7.97 8.59 2gqaA1 TRP 102 HA 0.15 0.15 1.00 -0.75 4.62 5.16 2gqaA1 TRP 102 HB2 0.08 0.02 -0.18 -0.04 3.23 3.10 2gqaA1 TRP 102 HB3 0.02 -0.05 -0.34 -0.04 3.23 2.82 2gqaA1 TRP 102 HD1 -0.13 -0.03 -0.00 -0.04 7.22 7.01 2gqaA1 TRP 102 HE1 -1.88 0.04 -0.08 -0.04 10.20 8.24 2gqaA1 TRP 102 HE3 0.07 0.06 -0.43 -0.04 7.59 7.25 2gqaA1 TRP 102 HZ2 -0.38 0.07 -0.03 -0.04 7.44 7.05 2gqaA1 TRP 102 HZ3 0.08 0.04 -0.01 -0.04 7.13 7.21 2gqaA1 TRP 102 HH2 -0.18 0.02 -0.01 -0.04 7.19 6.98 2gqaA1 HIS 103 H 0.46 0.32 0.13 -0.55 8.41 8.77 2gqaA1 HIS 103 HA -0.17 0.17 0.74 -0.75 4.63 4.61 2gqaA1 HIS 103 HB2 -0.17 0.06 -0.02 -0.04 3.26 3.10 2gqaA1 HIS 103 HB3 0.17 -0.07 0.17 -0.04 3.20 3.43 2gqaA1 HIS 103 HD2 -0.18 0.02 -0.03 -0.04 6.97 6.74 2gqaA1 HIS 103 HE1 -0.06 0.15 0.03 -0.04 7.75 7.82 2gqaA1 VAL 104 H -0.46 0.63 0.13 -0.55 8.24 7.99 2gqaA1 VAL 104 HA 0.02 0.01 0.57 -0.75 4.13 3.97 2gqaA1 VAL 104 HB -0.05 0.14 0.07 -0.04 2.12 2.25 2gqaA1 VAL 104 HG13 -1.38 -0.01 0.02 -0.04 0.97 -0.44 2gqaA1 VAL 104 HG23 -0.32 0.07 -0.52 -0.04 0.95 0.14 2gqaA1 GLY 105 H 0.57 0.01 -0.23 -0.55 8.43 8.24 2gqaA1 GLY 105 HA2 0.13 0.06 0.33 -0.51 4.01 4.03 2gqaA1 GLY 105 HA3 0.12 -0.06 0.46 -0.51 4.01 4.02 2gqaA1 ARG 106 H 0.03 0.07 0.23 -0.55 8.46 8.23 2gqaA1 ARG 106 HA -0.03 0.04 0.32 -0.75 4.34 3.92 2gqaA1 ARG 106 HB2 -0.03 0.06 0.12 -0.04 1.90 2.00 2gqaA1 ARG 106 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.69 2gqaA1 ARG 106 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2gqaA1 ARG 106 HG3 -0.01 -0.00 -0.23 -0.04 1.67 1.38 2gqaA1 ARG 106 HD2 -0.03 0.11 0.07 -0.04 3.22 3.33 2gqaA1 ARG 106 HD3 -0.04 -0.09 0.03 -0.04 3.22 3.09 2gqaA1 VAL 107 H 0.05 0.44 -0.38 -0.55 8.24 7.81 2gqaA1 VAL 107 HA -0.03 0.12 0.73 -0.75 4.13 4.20 2gqaA1 VAL 107 HB 0.29 -0.06 0.18 -0.04 2.12 2.49 2gqaA1 VAL 107 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 2gqaA1 VAL 107 HG23 -0.03 0.00 0.02 -0.04 0.95 0.90 2gqaA1 THR 108 H -0.11 0.54 0.05 -0.55 8.28 8.21 2gqaA1 THR 108 HA -0.35 0.15 0.46 -0.75 4.39 3.89 2gqaA1 THR 108 HB -0.28 0.07 -0.28 -0.04 4.32 3.79 2gqaA1 THR 108 HG23 -0.14 0.00 -0.36 -0.04 1.22 0.68 2gqaA1 HIS 109 H -0.15 0.25 0.12 -0.55 8.41 8.09 2gqaA1 HIS 109 HA -0.12 0.24 0.83 -0.75 4.63 4.82 2gqaA1 HIS 109 HB2 -0.16 0.14 -0.19 -0.04 3.26 3.02 2gqaA1 HIS 109 HB3 -0.18 -0.11 -0.05 -0.04 3.20 2.82 2gqaA1 HIS 109 HD2 -0.07 0.36 0.01 -0.04 6.97 7.22 2gqaA1 HIS 109 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 2gqaA1 PRO 110 HA -0.16 0.27 0.28 -0.51 4.44 4.32 2gqaA1 PRO 110 HB2 -0.24 -0.05 -0.01 -0.04 2.28 1.94 2gqaA1 PRO 110 HB3 -0.15 0.17 -0.17 -0.04 2.02 1.82 2gqaA1 PRO 110 HG2 -0.31 0.03 0.02 -0.04 2.03 1.73 2gqaA1 PRO 110 HG3 -0.23 0.18 0.00 -0.04 2.03 1.95 2gqaA1 PRO 110 HD2 -1.61 0.08 0.16 -0.04 3.68 2.27 2gqaA1 PRO 110 HD3 -0.48 0.17 0.18 -0.04 3.65 3.48 2gqaA1 ASP 111 H 0.33 0.15 -0.38 -0.55 8.40 7.95 2gqaA1 ASP 111 HA 0.02 0.05 0.33 -0.75 4.63 4.27 2gqaA1 ASP 111 HB2 0.12 0.00 -0.04 -0.04 2.71 2.74 2gqaA1 ASP 111 HB3 -0.01 0.01 0.02 -0.04 2.70 2.67 2gqaA1 ASN 112 H -0.06 0.59 -0.38 -0.55 8.53 8.13 2gqaA1 ASN 112 HA -0.12 0.09 0.74 -0.75 4.76 4.71 2gqaA1 ASN 112 HB2 -0.21 0.11 -0.07 -0.04 2.88 2.68 2gqaA1 ASN 112 HB3 -0.22 -0.04 -0.21 -0.04 2.79 2.28 2gqaA1 ASN 112 HD21 -0.38 0.30 -0.06 -0.04 7.03 6.85 2gqaA1 ASN 112 HD22 -0.37 0.13 -0.19 -0.04 7.74 7.27 2gqaA1 ILE 113 H -0.10 0.38 -0.26 -0.55 8.25 7.72 2gqaA1 ILE 113 HA -0.10 0.31 0.91 -0.75 4.18 4.54 2gqaA1 ILE 113 HB -0.12 -0.12 0.10 -0.04 1.89 1.72 2gqaA1 ILE 113 HG12 -0.13 0.02 -0.16 -0.04 1.49 1.17 2gqaA1 ILE 113 HG13 -0.11 -0.07 -0.07 -0.04 1.21 0.93 2gqaA1 ILE 113 HG23 -0.18 0.05 -0.16 -0.04 0.93 0.60 2gqaA1 ILE 113 HD13 -0.12 0.03 -0.37 -0.04 0.88 0.38 2gqaA1 ASP 114 H -0.05 0.19 -0.20 -0.55 8.40 7.79 2gqaA1 ASP 114 HA -0.03 0.03 0.28 -0.75 4.63 4.16 2gqaA1 ASP 114 HB2 -0.05 0.14 -0.07 -0.04 2.71 2.69 2gqaA1 ASP 114 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.80 2gqaA1 GLY 115 H -0.06 0.54 -0.14 -0.55 8.43 8.23 2gqaA1 GLY 115 HA2 -0.06 -0.09 0.16 -0.51 4.01 3.51 2gqaA1 GLY 115 HA3 -0.04 0.04 0.37 -0.51 4.01 3.87 2gqaA1 GLN 116 H -0.07 0.36 -0.58 -0.55 8.47 7.63 2gqaA1 GLN 116 HA -0.06 0.02 0.44 -0.75 4.36 4.01 2gqaA1 GLN 116 HB2 -0.08 0.16 0.03 -0.04 2.15 2.22 2gqaA1 GLN 116 HB3 -0.06 0.04 -0.01 -0.04 2.02 1.94 2gqaA1 GLN 116 HG2 -0.05 0.10 -0.02 -0.04 2.40 2.39 2gqaA1 GLN 116 HG3 -0.06 -0.09 -0.01 -0.04 2.39 2.20 2gqaA1 GLN 116 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 2gqaA1 GLN 116 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 2gqaA1 GLN 117 H -0.06 0.05 0.13 -0.55 8.47 8.04 2gqaA1 GLN 117 HA -0.10 0.13 0.57 -0.75 4.36 4.20 2gqaA1 GLN 117 HB2 -0.06 -0.03 0.08 -0.04 2.15 2.10 2gqaA1 GLN 117 HB3 -0.06 -0.10 0.10 -0.04 2.02 1.92 2gqaA1 GLN 117 HG2 -0.06 0.16 -0.14 -0.04 2.40 2.32 2gqaA1 GLN 117 HG3 -0.07 0.16 0.08 -0.04 2.39 2.52 2gqaA1 GLN 117 HE21 -0.05 -0.11 -0.18 -0.04 6.97 6.59 2gqaA1 GLN 117 HE22 -0.05 0.50 -0.19 -0.04 7.69 7.90 2gqaA1 PRO 118 HA -0.06 0.07 0.32 -0.51 4.44 4.26 2gqaA1 PRO 118 HB2 -0.06 -0.01 -0.19 -0.04 2.28 1.98 2gqaA1 PRO 118 HB3 -0.07 0.18 -0.07 -0.04 2.02 2.03 2gqaA1 PRO 118 HG2 -0.10 0.09 -0.15 -0.04 2.03 1.82 2gqaA1 PRO 118 HG3 -0.12 -0.01 -0.25 -0.04 2.03 1.60 2gqaA1 PRO 118 HD2 -0.09 0.25 -0.06 -0.04 3.68 3.74 2gqaA1 PRO 118 HD3 -0.12 0.11 0.13 -0.04 3.65 3.73 2gqaA1 ILE 119 H 0.01 0.18 0.05 -0.55 8.25 7.94 2gqaA1 ILE 119 HA -0.04 0.32 0.97 -0.75 4.18 4.67 2gqaA1 ILE 119 HB -0.05 -0.04 0.01 -0.04 1.89 1.78 2gqaA1 ILE 119 HG12 0.09 0.07 0.03 -0.04 1.49 1.64 2gqaA1 ILE 119 HG13 -0.01 -0.07 -0.19 -0.04 1.21 0.90 2gqaA1 ILE 119 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2gqaA1 ILE 119 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.67 2gqaA1 SER 120 H -0.08 0.53 0.26 -0.55 8.46 8.62 2gqaA1 SER 120 HA -0.05 0.01 0.52 -0.75 4.49 4.23 2gqaA1 SER 120 HB2 -0.05 0.05 -0.21 -0.04 3.95 3.70 2gqaA1 SER 120 HB3 -0.10 0.34 -0.10 -0.04 3.93 4.03 2gqaA1 SER 121 H -0.37 0.24 0.12 -0.55 8.46 7.90 2gqaA1 SER 121 HA -1.05 0.00 0.50 -0.75 4.49 3.19 2gqaA1 SER 121 HB2 -0.84 -0.08 0.09 -0.04 3.95 3.08 2gqaA1 SER 121 HB3 -1.74 -0.01 -0.05 -0.04 3.93 2.09 2gqaA1 SER 122 H -0.22 0.19 -0.05 -0.55 8.46 7.83 2gqaA1 SER 122 HA -0.13 0.17 0.73 -0.75 4.49 4.51 2gqaA1 SER 122 HB2 -0.11 0.14 0.03 -0.04 3.95 3.97 2gqaA1 SER 122 HB3 -0.08 -0.05 0.11 -0.04 3.93 3.86 2gqaA1 THR 123 H -0.07 0.13 0.02 -0.55 8.28 7.82 2gqaA1 THR 123 HA -0.06 0.36 0.51 -0.75 4.39 4.44 2gqaA1 THR 123 HB -0.04 0.11 0.18 -0.04 4.32 4.53 2gqaA1 THR 123 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.09 2gqaA1 LEU 124 H -0.07 0.00 -0.49 -0.55 8.37 7.27 2gqaA1 LEU 124 HA -0.04 0.07 0.63 -0.75 4.35 4.25 2gqaA1 LEU 124 HB2 -0.05 0.01 0.06 -0.04 1.64 1.61 2gqaA1 LEU 124 HB3 -0.03 0.13 -0.05 -0.04 1.64 1.65 2gqaA1 LEU 124 HG -0.05 -0.20 -0.08 -0.04 1.64 1.27 2gqaA1 LEU 124 HD13 -0.04 0.04 -0.09 -0.04 0.93 0.80 2gqaA1 LEU 124 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2gqaA1 LYS 125 H -0.03 0.08 0.16 -0.55 8.42 8.09 2gqaA1 LYS 125 HA -0.03 0.17 0.56 -0.75 4.32 4.26 2gqaA1 LYS 125 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.80 2gqaA1 LYS 125 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.70 2gqaA1 LYS 125 HG2 -0.01 0.17 -0.42 -0.04 1.46 1.16 2gqaA1 LYS 125 HG3 -0.02 0.11 -0.26 -0.04 1.46 1.24 2gqaA1 LYS 125 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.49 2gqaA1 LYS 125 HD3 -0.01 -0.09 -0.09 -0.04 1.68 1.45 2gqaA1 LYS 125 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2gqaA1 LYS 125 HE3 -0.00 0.30 -0.05 -0.04 2.99 3.19 2gqaA1 ALA 126 H -0.02 0.20 0.10 -0.55 8.40 8.13 2gqaA1 ALA 126 HA -0.01 0.06 0.47 -0.75 4.34 4.11 2gqaA1 ALA 126 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2gqaA1 GLU 127 H -0.00 0.15 0.17 -0.55 8.60 8.38 2gqaA1 GLU 127 HA 0.00 0.03 0.53 -0.75 4.29 4.10 2gqaA1 GLU 127 HB2 0.00 0.00 0.10 -0.04 2.09 2.16 2gqaA1 GLU 127 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 2gqaA1 GLU 127 HG2 -0.00 0.15 0.09 -0.04 2.34 2.54 2gqaA1 GLU 127 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2gqaA1 ASN 128 H 0.01 0.10 0.16 -0.55 8.53 8.26 2gqaA1 ASN 128 HA 0.01 -0.02 0.32 -0.75 4.76 4.32 2gqaA1 ASN 128 HB2 0.02 0.20 -0.02 -0.04 2.88 3.03 2gqaA1 ASN 128 HB3 0.02 -0.03 0.18 -0.04 2.79 2.92 2gqaA1 ASN 128 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 2gqaA1 ASN 128 HD22 0.01 0.07 -0.19 -0.04 7.74 7.59 2gqaA1 VAL 129 H 0.02 0.19 -0.12 -0.55 8.24 7.78 2gqaA1 VAL 129 HA 0.04 0.19 0.94 -0.75 4.13 4.55 2gqaA1 VAL 129 HB 0.01 0.01 -0.11 -0.04 2.12 2.00 2gqaA1 VAL 129 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 2gqaA1 VAL 129 HG23 0.02 0.14 -0.45 -0.04 0.95 0.62 2gqaA1 LYS 130 H 0.08 0.23 0.15 -0.55 8.42 8.32 2gqaA1 LYS 130 HA 0.04 0.21 0.97 -0.75 4.32 4.79 2gqaA1 LYS 130 HB2 0.18 -0.06 -0.04 -0.04 1.87 1.91 2gqaA1 LYS 130 HB3 0.18 0.09 -0.04 -0.04 1.79 1.98 2gqaA1 LYS 130 HG2 0.06 0.02 -0.33 -0.04 1.46 1.16 2gqaA1 LYS 130 HG3 0.06 -0.07 -0.44 -0.04 1.46 0.96 2gqaA1 LYS 130 HD2 0.06 -0.01 -0.15 -0.04 1.69 1.55 2gqaA1 LYS 130 HD3 0.11 0.01 -0.27 -0.04 1.68 1.49 2gqaA1 LYS 130 HE2 0.03 -0.02 -0.14 -0.04 2.99 2.81 2gqaA1 LYS 130 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.82 2gqaA1 VAL 131 H -0.04 0.56 0.23 -0.55 8.24 8.43 2gqaA1 VAL 131 HA -0.03 0.14 0.72 -0.75 4.13 4.21 2gqaA1 VAL 131 HB -0.91 0.10 0.20 -0.04 2.12 1.47 2gqaA1 VAL 131 HG13 -0.38 0.00 -0.35 -0.04 0.97 0.21 2gqaA1 VAL 131 HG23 -0.25 -0.03 -0.27 -0.04 0.95 0.36 2gqaA1 PHE 132 H -0.76 0.22 0.22 -0.55 8.34 7.47 2gqaA1 PHE 132 HA -0.41 0.33 0.86 -0.75 4.62 4.66 2gqaA1 PHE 132 HB2 -0.61 -0.06 -0.24 -0.04 3.15 2.20 2gqaA1 PHE 132 HB3 -1.57 0.05 -0.35 -0.04 3.06 1.15 2gqaA1 PHE 132 HD2 -0.66 -0.00 -0.26 -0.04 7.28 6.31 2gqaA1 PHE 132 HE2 -0.66 0.13 -0.10 -0.04 7.38 6.71 2gqaA1 PHE 132 HZ -0.11 0.02 -0.15 -0.04 7.32 7.04 2gqaA1 VAL 133 H -0.14 0.67 0.27 -0.55 8.24 8.48 2gqaA1 VAL 133 HA -0.31 0.10 0.89 -0.75 4.13 4.06 2gqaA1 VAL 133 HB -0.17 -0.03 0.03 -0.04 2.12 1.91 2gqaA1 VAL 133 HG13 -0.25 -0.00 -0.27 -0.04 0.97 0.40 2gqaA1 VAL 133 HG23 -0.17 0.06 -0.19 -0.04 0.95 0.60 2gqaA1 ASP 134 H -0.24 0.18 0.12 -0.55 8.40 7.91 2gqaA1 ASP 134 HA -0.02 0.17 0.70 -0.75 4.63 4.73 2gqaA1 ASP 134 HB2 -0.30 -0.03 0.11 -0.04 2.71 2.45 2gqaA1 ASP 134 HB3 -0.01 0.03 0.21 -0.04 2.70 2.88 2gqaA1 ASN 135 H 0.12 0.28 0.10 -0.55 8.53 8.49 2gqaA1 ASN 135 HA 0.03 0.23 0.96 -0.75 4.76 5.22 2gqaA1 ASN 135 HB2 0.02 0.02 0.13 -0.04 2.88 3.02 2gqaA1 ASN 135 HB3 -0.00 -0.00 -0.12 -0.04 2.79 2.62 2gqaA1 ASN 135 HD21 0.06 0.06 -0.04 -0.04 7.03 7.07 2gqaA1 ASN 135 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 2gqaA1 GLY 136 H 0.11 0.10 -0.14 -0.55 8.43 7.95 2gqaA1 GLY 136 HA2 0.08 -0.00 0.30 -0.51 4.01 3.87 2gqaA1 GLY 136 HA3 0.05 0.10 0.45 -0.51 4.01 4.10 2gqaA1 SER 137 H 0.16 0.22 0.03 -0.55 8.46 8.32 2gqaA1 SER 137 HA 0.05 0.08 0.40 -0.75 4.49 4.26 2gqaA1 SER 137 HB2 0.06 -0.04 0.09 -0.04 3.95 4.02 2gqaA1 SER 137 HB3 0.06 0.27 -0.11 -0.04 3.93 4.10 2gqaA1 ASP 138 H 0.01 0.19 0.07 -0.55 8.40 8.12 2gqaA1 ASP 138 HA -0.12 0.18 0.78 -0.75 4.63 4.72 2gqaA1 ASP 138 HB2 -0.09 0.01 0.14 -0.04 2.71 2.74 2gqaA1 ASP 138 HB3 -0.23 0.01 0.25 -0.04 2.70 2.70 2gqaA1 GLU 139 H 0.18 0.17 -0.56 -0.55 8.60 7.83 2gqaA1 GLU 139 HA 0.12 0.29 0.82 -0.75 4.29 4.77 2gqaA1 PRO 140 HA -0.06 0.01 0.35 -0.51 4.44 4.23 2gqaA1 PRO 140 HB2 -0.17 -0.00 0.01 -0.04 2.28 2.08 2gqaA1 PRO 140 HB3 -1.36 -0.04 -0.08 -0.04 2.02 0.50 2gqaA1 PRO 140 HG2 -0.09 0.13 -0.09 -0.04 2.03 1.94 2gqaA1 PRO 140 HG3 0.10 -0.00 -0.18 -0.04 2.03 1.91 2gqaA1 PRO 140 HD2 0.12 0.11 0.16 -0.04 3.68 4.02 2gqaA1 PRO 140 HD3 0.19 0.23 0.11 -0.04 3.65 4.14 2gqaA1 GLY 141 H -0.06 0.45 0.28 -0.55 8.43 8.55 2gqaA1 GLY 141 HA2 0.12 0.16 0.85 -0.51 4.01 4.63 2gqaA1 GLY 141 HA3 0.02 -0.00 0.36 -0.51 4.01 3.87 2gqaA1 PHE 142 H 0.46 0.20 0.08 -0.55 8.34 8.53 2gqaA1 PHE 142 HA 0.07 0.23 0.72 -0.75 4.62 4.88 2gqaA1 PHE 142 HB2 0.02 -0.04 0.09 -0.04 3.15 3.18 2gqaA1 PHE 142 HB3 0.02 0.02 -0.06 -0.04 3.06 3.00 2gqaA1 PHE 142 HD2 0.04 0.05 -0.12 -0.04 7.28 7.21 2gqaA1 PHE 142 HE2 -0.00 0.04 -0.11 -0.04 7.38 7.27 2gqaA1 PHE 142 HZ -0.02 0.02 -0.10 -0.04 7.32 7.18 2gqaA1 VAL 143 H -0.01 0.71 0.38 -0.55 8.24 8.77 2gqaA1 VAL 143 HA 0.00 0.12 0.83 -0.75 4.13 4.32 2gqaA1 VAL 143 HB -0.19 0.03 0.05 -0.04 2.12 1.96 2gqaA1 VAL 143 HG13 -0.18 0.02 -0.30 -0.04 0.97 0.47 2gqaA1 VAL 143 HG23 -0.35 -0.00 -0.21 -0.04 0.95 0.35 2gqaA1 ASP 144 H 0.01 0.08 0.16 -0.55 8.40 8.10 2gqaA1 ASP 144 HA 0.03 0.14 0.60 -0.75 4.63 4.65 2gqaA1 ASP 144 HB2 0.02 -0.08 0.16 -0.04 2.71 2.77 2gqaA1 ASP 144 HB3 0.03 0.02 0.08 -0.04 2.70 2.80 2gqaA1 VAL 145 H 0.01 0.35 0.30 -0.55 8.24 8.35 2gqaA1 VAL 145 HA 0.00 0.10 0.50 -0.75 4.13 3.98 2gqaA1 VAL 145 HB -0.04 0.20 0.30 -0.04 2.12 2.53 2gqaA1 VAL 145 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.75 2gqaA1 VAL 145 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 2gqaA1 ALA 146 H -0.06 0.38 0.33 -0.55 8.40 8.51 2gqaA1 ALA 146 HA -0.04 0.12 0.85 -0.75 4.34 4.51 2gqaA1 ALA 146 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.30 2gqaA1 VAL 147 H -0.05 0.06 0.15 -0.55 8.24 7.85 2gqaA1 VAL 147 HA -0.04 0.09 0.51 -0.75 4.13 3.93 2gqaA1 VAL 147 HB -0.04 -0.06 0.13 -0.04 2.12 2.10 2gqaA1 VAL 147 HG13 -0.04 0.04 -0.05 -0.04 0.97 0.89 2gqaA1 VAL 147 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 2gqaA1 PRO 148 HA -0.06 0.23 0.49 -0.51 4.44 4.59 2gqaA1 PRO 148 HB2 -0.06 -0.00 -0.39 -0.04 2.28 1.79 2gqaA1 PRO 148 HB3 -0.05 -0.03 -0.26 -0.04 2.02 1.64 2gqaA1 PRO 148 HG2 -0.06 -0.07 -0.28 -0.04 2.03 1.58 2gqaA1 PRO 148 HG3 -0.05 0.10 -0.15 -0.04 2.03 1.88 2gqaA1 PRO 148 HD2 -0.04 0.01 -0.27 -0.04 3.68 3.33 2gqaA1 PRO 148 HD3 -0.04 0.25 0.14 -0.04 3.65 3.96 2gqaA1 ARG 149 H -0.05 0.62 0.24 -0.55 8.46 8.72 2gqaA1 ARG 149 HA -0.05 0.09 0.73 -0.75 4.34 4.35 2gqaA1 ARG 149 HB2 -0.04 -0.05 0.03 -0.04 1.90 1.80 2gqaA1 ARG 149 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 2gqaA1 ARG 149 HG2 -0.05 0.25 -0.04 -0.04 1.67 1.78 2gqaA1 ARG 149 HG3 -0.05 -0.07 -0.26 -0.04 1.67 1.25 2gqaA1 ARG 149 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.05 2gqaA1 ARG 149 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 2gqaA1 ALA 150 H -0.06 0.07 -0.03 -0.55 8.40 7.84 2gqaA1 ALA 150 HA -0.10 0.23 0.24 -0.75 4.34 3.95 2gqaA1 ALA 150 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.26 2gqaA1 MET 151 H -0.11 0.60 0.26 -0.55 8.47 8.68 2gqaA1 MET 151 HA -0.06 -0.02 0.44 -0.75 4.52 4.12 2gqaA1 MET 151 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 2gqaA1 MET 151 HB3 -0.11 -0.05 -0.06 -0.04 2.03 1.77 2gqaA1 MET 151 HG2 -0.08 -0.05 -0.04 -0.04 2.63 2.41 2gqaA1 MET 151 HG3 -0.07 0.12 0.03 -0.04 2.56 2.60 2gqaA1 MET 151 HE3 -0.22 -0.01 -0.25 -0.04 2.10 1.56 2gqaA1 THR 152 H -0.05 0.04 0.21 -0.55 8.28 7.93 2gqaA1 THR 152 HA -0.03 0.25 0.68 -0.75 4.39 4.54 2gqaA1 THR 152 HB -0.02 -0.03 0.20 -0.04 4.32 4.43 2gqaA1 THR 152 HG23 -0.03 0.07 0.04 -0.04 1.22 1.27 2gqaA1 LYS 153 H -0.00 0.23 0.17 -0.55 8.42 8.26 2gqaA1 LYS 153 HA -0.02 0.12 0.42 -0.75 4.32 4.07 2gqaA1 LYS 153 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 2gqaA1 LYS 153 HB3 0.02 -0.01 0.14 -0.04 1.79 1.89 2gqaA1 LYS 153 HG2 0.03 0.00 -0.18 -0.04 1.46 1.27 2gqaA1 LYS 153 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 2gqaA1 LYS 153 HD2 0.06 0.01 0.02 -0.04 1.69 1.73 2gqaA1 LYS 153 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2gqaA1 LYS 153 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2gqaA1 LYS 153 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2gqaA1 ALA 154 H -0.01 0.09 -0.16 -0.55 8.40 7.77 2gqaA1 ALA 154 HA -0.00 0.13 0.42 -0.75 4.34 4.14 2gqaA1 ALA 154 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2gqaA1 ASP 155 H -0.04 0.03 -0.30 -0.55 8.40 7.54 2gqaA1 ASP 155 HA -0.03 0.08 0.38 -0.75 4.63 4.32 2gqaA1 ASP 155 HB2 -0.07 0.11 0.15 -0.04 2.71 2.86 2gqaA1 ASP 155 HB3 -0.06 0.06 -0.00 -0.04 2.70 2.65 2gqaA1 ILE 156 H -0.09 0.47 -0.25 -0.55 8.25 7.82 2gqaA1 ILE 156 HA -0.12 0.01 0.34 -0.75 4.18 3.66 2gqaA1 ILE 156 HB -0.14 0.13 0.13 -0.04 1.89 1.98 2gqaA1 ILE 156 HG12 -0.68 -0.03 -0.05 -0.04 1.49 0.69 2gqaA1 ILE 156 HG13 -0.27 0.11 -0.09 -0.04 1.21 0.92 2gqaA1 ILE 156 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.65 2gqaA1 ILE 156 HD13 -0.85 -0.01 -0.10 -0.04 0.88 -0.13 2gqaA1 ALA 157 H -0.00 0.45 -0.16 -0.55 8.40 8.14 2gqaA1 ALA 157 HA 0.05 0.04 0.39 -0.75 4.34 4.06 2gqaA1 ALA 157 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2gqaA1 GLN 158 H 0.01 0.49 -0.23 -0.55 8.47 8.20 2gqaA1 GLN 158 HA 0.01 0.04 0.41 -0.75 4.36 4.06 2gqaA1 GLN 158 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 2gqaA1 GLN 158 HB3 -0.00 0.08 0.16 -0.04 2.02 2.22 2gqaA1 GLN 158 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2gqaA1 GLN 158 HG3 -0.01 -0.03 -0.21 -0.04 2.39 2.10 2gqaA1 GLN 158 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 2gqaA1 GLN 158 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.59 2gqaA1 VAL 159 H 0.04 0.65 -0.04 -0.55 8.24 8.34 2gqaA1 VAL 159 HA 0.02 0.01 0.44 -0.75 4.13 3.84 2gqaA1 VAL 159 HB 0.19 0.09 0.09 -0.04 2.12 2.45 2gqaA1 VAL 159 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.98 2gqaA1 VAL 159 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 2gqaA1 ILE 160 H 0.12 0.58 -0.17 -0.55 8.25 8.23 2gqaA1 ILE 160 HA 0.13 -0.00 0.45 -0.75 4.18 4.00 2gqaA1 ILE 160 HB 0.06 0.12 0.13 -0.04 1.89 2.16 2gqaA1 ILE 160 HG12 -0.12 -0.06 -0.06 -0.04 1.49 1.21 2gqaA1 ILE 160 HG13 0.17 0.10 0.06 -0.04 1.21 1.50 2gqaA1 ILE 160 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2gqaA1 ILE 160 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.78 2gqaA1 ALA 161 H 0.05 0.51 -0.21 -0.55 8.40 8.20 2gqaA1 ALA 161 HA 0.03 0.02 0.43 -0.75 4.34 4.06 2gqaA1 ALA 161 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2gqaA1 ASP 162 H 0.02 0.50 -0.15 -0.55 8.40 8.22 2gqaA1 ASP 162 HA -0.01 0.04 0.47 -0.75 4.63 4.38 2gqaA1 ASP 162 HB2 -0.08 0.05 0.17 -0.04 2.71 2.81 2gqaA1 ASP 162 HB3 -0.11 -0.00 -0.03 -0.04 2.70 2.52 2gqaA1 TYR 163 H 0.09 0.58 -0.12 -0.55 8.29 8.29 2gqaA1 TYR 163 HA 0.01 -0.01 0.43 -0.75 4.56 4.23 2gqaA1 TYR 163 HB2 -0.05 0.12 0.21 -0.04 3.06 3.30 2gqaA1 TYR 163 HB3 -0.06 0.00 -0.05 -0.04 2.98 2.83 2gqaA1 TYR 163 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.01 2gqaA1 TYR 163 HE2 0.05 -0.00 -0.17 -0.04 6.85 6.69 2gqaA1 ARG 164 H 0.10 0.61 -0.10 -0.55 8.46 8.51 2gqaA1 ARG 164 HA 0.02 0.03 0.33 -0.75 4.34 3.97 2gqaA1 ARG 164 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 2gqaA1 ARG 164 HB3 0.03 0.06 0.15 -0.04 1.80 2.00 2gqaA1 ARG 164 HG2 0.01 -0.03 -0.09 -0.04 1.67 1.52 2gqaA1 ARG 164 HG3 -0.00 0.14 0.01 -0.04 1.67 1.78 2gqaA1 ARG 164 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 2gqaA1 ARG 164 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2gqaA1 GLN 165 H 0.04 0.55 -0.13 -0.55 8.47 8.38 2gqaA1 GLN 165 HA 0.03 0.03 0.49 -0.75 4.36 4.15 2gqaA1 GLN 165 HB2 0.03 0.02 0.15 -0.04 2.15 2.31 2gqaA1 GLN 165 HB3 0.04 0.09 0.17 -0.04 2.02 2.28 2gqaA1 GLN 165 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 2gqaA1 GLN 165 HG3 0.05 0.01 -0.08 -0.04 2.39 2.34 2gqaA1 GLN 165 HE21 0.03 0.01 0.01 -0.04 6.97 6.99 2gqaA1 GLN 165 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 2gqaA1 ALA 166 H 0.05 0.53 -0.15 -0.55 8.40 8.28 2gqaA1 ALA 166 HA 0.06 0.11 0.47 -0.75 4.34 4.23 2gqaA1 ALA 166 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 2gqaA1 ALA 167 H 0.03 0.47 -0.32 -0.55 8.40 8.02 2gqaA1 ALA 167 HA -0.06 -0.01 0.46 -0.75 4.34 3.97 2gqaA1 ALA 167 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 2gqaA1 LEU 168 H 0.01 0.40 -0.07 -0.55 8.37 8.15 2gqaA1 LEU 168 HA -0.00 0.08 0.45 -0.75 4.35 4.12 2gqaA1 LEU 168 HB2 0.02 0.10 0.20 -0.04 1.64 1.91 2gqaA1 LEU 168 HB3 0.02 -0.06 0.05 -0.04 1.64 1.60 2gqaA1 LEU 168 HG 0.01 0.15 0.10 -0.04 1.64 1.86 2gqaA1 LEU 168 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2gqaA1 LEU 168 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2gqaA1 ASN 169 H 0.03 0.65 -0.14 -0.55 8.53 8.52 2gqaA1 ASN 169 HA 0.06 -0.04 0.39 -0.75 4.76 4.41 2gqaA1 ASN 169 HB2 0.06 0.16 0.22 -0.04 2.88 3.28 2gqaA1 ASN 169 HB3 0.10 -0.10 -0.01 -0.04 2.79 2.73 2gqaA1 ASN 169 HD21 0.10 -0.10 -0.00 -0.04 7.03 6.99 2gqaA1 ASN 169 HD22 0.12 0.37 0.22 -0.04 7.74 8.40 2gqaA1 ALA 170 H -0.00 0.53 -0.22 -0.55 8.40 8.16 2gqaA1 ALA 170 HA 0.14 -0.03 0.43 -0.75 4.34 4.13 2gqaA1 ALA 170 HB3 -0.21 0.03 0.10 -0.04 1.41 1.30 2gqaA1 MET 171 H 0.01 0.44 -0.23 -0.55 8.47 8.15 2gqaA1 MET 171 HA 0.04 0.18 0.47 -0.75 4.52 4.45 2gqaA1 MET 171 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 2gqaA1 MET 171 HB3 0.00 -0.04 0.05 -0.04 2.03 2.00 2gqaA1 MET 171 HG2 -0.04 0.18 0.06 -0.04 2.63 2.79 2gqaA1 MET 171 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.49 2gqaA1 MET 171 HE3 -0.11 -0.05 -0.32 -0.04 2.10 1.58 2gqaA1 GLU 172 H 0.05 0.49 -0.14 -0.55 8.60 8.45 2gqaA1 GLU 172 HA 0.04 0.02 0.44 -0.75 4.29 4.04 2gqaA1 GLU 172 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 2gqaA1 GLU 172 HB3 0.06 0.11 0.12 -0.04 1.99 2.24 2gqaA1 GLU 172 HG2 0.05 -0.01 -0.11 -0.04 2.34 2.23 2gqaA1 GLU 172 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 2gqaA1 ALA 173 H 0.12 0.35 -0.43 -0.55 8.40 7.88 2gqaA1 ALA 173 HA 0.08 0.05 0.54 -0.75 4.34 4.25 2gqaA1 ALA 173 HB3 0.24 -0.04 0.10 -0.04 1.41 1.66 2gqaA1 GLY 174 H 0.04 0.43 -0.59 -0.55 8.43 7.77 2gqaA1 GLY 174 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 2gqaA1 GLY 174 HA3 -0.02 0.03 0.54 -0.51 4.01 4.05 2gqaA1 PHE 175 H 0.10 0.37 -0.08 -0.55 8.34 8.19 2gqaA1 PHE 175 HA -0.05 0.05 0.55 -0.75 4.62 4.41 2gqaA1 PHE 175 HB2 -0.16 0.05 -0.02 -0.04 3.15 2.98 2gqaA1 PHE 175 HB3 -0.21 -0.00 0.18 -0.04 3.06 2.99 2gqaA1 PHE 175 HD2 -0.19 0.13 -0.17 -0.04 7.28 7.01 2gqaA1 PHE 175 HE2 -0.58 -0.03 -0.13 -0.04 7.38 6.60 2gqaA1 PHE 175 HZ -1.93 -0.06 -0.05 -0.04 7.32 5.24 2gqaA1 ASP 176 H 0.18 0.54 0.40 -0.55 8.40 8.97 2gqaA1 ASP 176 HA 0.02 0.13 0.61 -0.75 4.63 4.63 2gqaA1 ASP 176 HB2 0.33 -0.04 0.04 -0.04 2.71 3.00 2gqaA1 ASP 176 HB3 0.20 -0.01 0.11 -0.04 2.70 2.95 2gqaA1 GLY 177 H -0.36 0.20 0.06 -0.55 8.43 7.78 2gqaA1 GLY 177 HA2 -0.57 0.14 0.38 -0.51 4.01 3.46 2gqaA1 GLY 177 HA3 -2.01 0.06 0.41 -0.51 4.01 1.96 2gqaA1 ILE 178 H -0.48 0.76 0.38 -0.55 8.25 8.35 2gqaA1 ILE 178 HA -0.28 0.06 1.05 -0.75 4.18 4.27 2gqaA1 ILE 178 HB -0.16 -0.02 0.12 -0.04 1.89 1.79 2gqaA1 ILE 178 HG12 -0.13 -0.00 0.00 -0.04 1.49 1.32 2gqaA1 ILE 178 HG13 -0.19 0.18 0.21 -0.04 1.21 1.37 2gqaA1 ILE 178 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.53 2gqaA1 ILE 178 HD13 -0.11 -0.04 -0.28 -0.04 0.88 0.41 2gqaA1 GLU 179 H -0.07 0.71 0.21 -0.55 8.60 8.90 2gqaA1 GLU 179 HA -0.06 0.25 0.85 -0.75 4.29 4.58 2gqaA1 GLU 179 HB2 0.23 0.04 -0.26 -0.04 2.09 2.06 2gqaA1 GLU 179 HB3 0.02 -0.06 -0.11 -0.04 1.99 1.80 2gqaA1 GLU 179 HG2 -0.00 -0.02 -0.54 -0.04 2.34 1.73 2gqaA1 GLU 179 HG3 0.12 -0.01 -0.41 -0.04 2.34 1.99 2gqaA1 LEU 180 H -0.10 0.76 0.32 -0.55 8.37 8.80 2gqaA1 LEU 180 HA -0.00 0.12 0.70 -0.75 4.35 4.41 2gqaA1 LEU 180 HB2 -0.17 0.07 0.08 -0.04 1.64 1.59 2gqaA1 LEU 180 HB3 -0.12 -0.03 0.26 -0.04 1.64 1.70 2gqaA1 LEU 180 HG -0.08 -0.08 -0.42 -0.04 1.64 1.02 2gqaA1 LEU 180 HD13 -0.41 0.02 -0.04 -0.04 0.93 0.46 2gqaA1 LEU 180 HD23 -0.29 -0.00 -0.07 -0.04 0.89 0.48 2gqaA1 HIS 181 H 0.20 0.59 0.24 -0.55 8.41 8.90 2gqaA1 HIS 181 HA 0.01 0.04 0.60 -0.75 4.63 4.52 2gqaA1 HIS 181 HB2 -0.08 0.10 -0.02 -0.04 3.26 3.22 2gqaA1 HIS 181 HB3 0.24 -0.06 0.25 -0.04 3.20 3.58 2gqaA1 HIS 181 HD2 -1.19 -0.02 -0.08 -0.04 6.97 5.63 2gqaA1 HIS 181 HE1 0.19 -0.14 -0.47 -0.04 7.75 7.29 2gqaA1 ALA 182 H 0.19 0.54 0.29 -0.55 8.40 8.87 2gqaA1 ALA 182 HA 0.19 -0.01 0.78 -0.75 4.34 4.55 2gqaA1 ALA 182 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 2gqaA1 ALA 183 H 0.61 0.06 -0.30 -0.55 8.40 8.23 2gqaA1 ALA 183 HA 0.19 0.18 0.92 -0.75 4.34 4.88 2gqaA1 ALA 183 HB3 0.17 -0.01 -0.33 -0.04 1.41 1.20 2gqaA1 ASN 184 H 0.14 0.18 0.05 -0.55 8.53 8.35 2gqaA1 ASN 184 HA 0.05 0.03 0.27 -0.75 4.76 4.36 2gqaA1 ASN 184 HB2 0.45 0.05 -0.17 -0.04 2.88 3.17 2gqaA1 ASN 184 HB3 0.16 0.04 0.13 -0.04 2.79 3.08 2gqaA1 ASN 184 HD21 0.03 0.06 -0.02 -0.04 7.03 7.06 2gqaA1 ASN 184 HD22 0.28 0.03 -0.05 -0.04 7.74 7.96 2gqaA1 GLY 185 H 0.02 0.05 -0.39 -0.55 8.43 7.56 2gqaA1 GLY 185 HA2 -0.01 -0.00 0.10 -0.51 4.01 3.59 2gqaA1 GLY 185 HA3 -0.14 0.05 0.23 -0.51 4.01 3.64 2gqaA1 TYR 186 H -0.01 0.40 -0.31 -0.55 8.29 7.82 2gqaA1 TYR 186 HA 0.10 0.33 0.62 -0.75 4.56 4.85 2gqaA1 TYR 186 HB2 0.02 0.02 0.04 -0.04 3.06 3.10 2gqaA1 TYR 186 HB3 0.16 0.03 0.26 -0.04 2.98 3.39 2gqaA1 TYR 186 HD2 -0.22 0.07 0.00 -0.04 7.15 6.96 2gqaA1 TYR 186 HE2 0.34 -0.00 -0.01 -0.04 6.85 7.13 2gqaA1 LEU 187 H 0.32 0.40 0.01 -0.55 8.37 8.56 2gqaA1 LEU 187 HA 0.19 0.04 0.21 -0.75 4.35 4.04 2gqaA1 LEU 187 HB2 0.15 -0.07 -0.07 -0.04 1.64 1.60 2gqaA1 LEU 187 HB3 0.25 0.03 0.11 -0.04 1.64 1.99 2gqaA1 LEU 187 HG 0.29 0.00 -0.36 -0.04 1.64 1.52 2gqaA1 LEU 187 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 2gqaA1 LEU 187 HD23 -0.44 -0.00 -0.09 -0.04 0.89 0.31 2gqaA1 ILE 188 H 0.29 0.23 -0.03 -0.55 8.25 8.19 2gqaA1 ILE 188 HA 0.42 0.06 0.40 -0.75 4.18 4.31 2gqaA1 ILE 188 HB 0.14 0.04 0.12 -0.04 1.89 2.15 2gqaA1 ILE 188 HG12 -0.04 -0.02 -0.07 -0.04 1.49 1.32 2gqaA1 ILE 188 HG13 0.22 -0.03 0.03 -0.04 1.21 1.39 2gqaA1 ILE 188 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 2gqaA1 ILE 188 HD13 -0.35 0.03 -0.08 -0.04 0.88 0.44 2gqaA1 ASN 189 H 0.22 0.15 -0.42 -0.55 8.53 7.93 2gqaA1 ASN 189 HA 0.19 0.04 0.34 -0.75 4.76 4.58 2gqaA1 ASN 189 HB2 0.17 0.01 -0.30 -0.04 2.88 2.71 2gqaA1 ASN 189 HB3 0.12 0.16 -0.27 -0.04 2.79 2.75 2gqaA1 ASN 189 HD21 0.20 0.09 -0.05 -0.04 7.03 7.24 2gqaA1 ASN 189 HD22 0.18 -0.09 0.13 -0.04 7.74 7.92 2gqaA1 GLN 190 H 0.19 0.46 -0.44 -0.55 8.47 8.13 2gqaA1 GLN 190 HA 0.04 0.03 0.35 -0.75 4.36 4.03 2gqaA1 GLN 190 HB2 0.10 0.19 0.11 -0.04 2.15 2.51 2gqaA1 GLN 190 HB3 -0.07 -0.16 0.10 -0.04 2.02 1.84 2gqaA1 GLN 190 HG2 0.00 0.02 -0.01 -0.04 2.40 2.36 2gqaA1 GLN 190 HG3 0.06 0.12 -0.21 -0.04 2.39 2.31 2gqaA1 GLN 190 HE21 0.11 0.08 0.13 -0.04 6.97 7.25 2gqaA1 GLN 190 HE22 0.07 0.74 0.13 -0.04 7.69 8.59 2gqaA1 PHE 191 H 0.37 0.34 -0.48 -0.55 8.34 8.02 2gqaA1 PHE 191 HA 0.02 0.06 0.77 -0.75 4.62 4.72 2gqaA1 PHE 191 HB2 0.17 0.10 0.22 -0.04 3.15 3.60 2gqaA1 PHE 191 HB3 0.12 0.09 0.08 -0.04 3.06 3.31 2gqaA1 PHE 191 HD2 0.03 0.24 0.04 -0.04 7.28 7.54 2gqaA1 PHE 191 HE2 -0.37 -0.05 -0.10 -0.04 7.38 6.82 2gqaA1 PHE 191 HZ -0.56 -0.01 -0.09 -0.04 7.32 6.61 2gqaA1 ILE 192 H 0.23 0.32 0.09 -0.55 8.25 8.33 2gqaA1 ILE 192 HA 0.08 0.16 0.33 -0.75 4.18 3.99 2gqaA1 ILE 192 HB 0.12 -0.00 0.15 -0.04 1.89 2.13 2gqaA1 ILE 192 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 2gqaA1 ILE 192 HG13 0.14 0.17 0.11 -0.04 1.21 1.59 2gqaA1 ILE 192 HG23 -0.23 -0.04 -0.21 -0.04 0.93 0.41 2gqaA1 ILE 192 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 2gqaA1 ASP 193 H 0.11 0.53 -0.10 -0.55 8.40 8.39 2gqaA1 ASP 193 HA 0.08 -0.08 0.45 -0.75 4.63 4.33 2gqaA1 ASP 193 HB2 0.08 0.09 -0.05 -0.04 2.71 2.79 2gqaA1 ASP 193 HB3 0.08 0.05 -0.60 -0.04 2.70 2.19 2gqaA1 SER 194 H 0.04 -0.03 0.28 -0.55 8.46 8.21 2gqaA1 SER 194 HA 0.01 0.17 0.39 -0.75 4.49 4.31 2gqaA1 SER 194 HB2 0.01 0.09 0.11 -0.04 3.95 4.12 2gqaA1 SER 194 HB3 0.02 -0.02 0.21 -0.04 3.93 4.11 2gqaA1 GLU 195 H 0.02 0.39 0.04 -0.55 8.60 8.50 2gqaA1 GLU 195 HA -0.00 0.11 0.50 -0.75 4.29 4.14 2gqaA1 GLU 195 HB2 0.01 0.07 0.10 -0.04 2.09 2.24 2gqaA1 GLU 195 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2gqaA1 GLU 195 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2gqaA1 GLU 195 HG3 0.02 -0.08 -0.14 -0.04 2.34 2.10 2gqaA1 ALA 196 H 0.00 0.45 -0.37 -0.55 8.40 7.93 2gqaA1 ALA 196 HA -0.03 0.16 0.87 -0.75 4.34 4.59 2gqaA1 ALA 196 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2gqaA1 ASN 197 H -0.03 0.31 -0.18 -0.55 8.53 8.08 2gqaA1 ASN 197 HA -0.15 0.00 0.97 -0.75 4.76 4.83 2gqaA1 ASN 197 HB2 -0.08 0.25 -0.01 -0.04 2.88 3.00 2gqaA1 ASN 197 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.85 2gqaA1 ASN 197 HD21 0.08 0.39 0.30 -0.04 7.03 7.77 2gqaA1 ASN 197 HD22 0.07 0.49 0.25 -0.04 7.74 8.51 2gqaA1 ASN 198 H -0.09 0.11 0.00 -0.55 8.53 8.01 2gqaA1 ASN 198 HA -0.03 0.27 0.89 -0.75 4.76 5.13 2gqaA1 ASN 198 HB2 -0.05 -0.09 0.02 -0.04 2.88 2.72 2gqaA1 ASN 198 HB3 -0.03 0.00 0.15 -0.04 2.79 2.87 2gqaA1 ASN 198 HD21 -0.02 0.04 -0.14 -0.04 7.03 6.86 2gqaA1 ASN 198 HD22 -0.02 0.10 -0.08 -0.04 7.74 7.70 2gqaA1 ARG 199 H -0.06 0.08 -0.21 -0.55 8.46 7.71 2gqaA1 ARG 199 HA -0.03 0.06 0.42 -0.75 4.34 4.04 2gqaA1 ARG 199 HB2 0.02 0.03 -0.21 -0.04 1.90 1.70 2gqaA1 ARG 199 HB3 0.04 -0.20 -0.03 -0.04 1.80 1.56 2gqaA1 ARG 199 HG2 -0.10 0.14 0.06 -0.04 1.67 1.73 2gqaA1 ARG 199 HG3 -0.17 -0.09 -0.05 -0.04 1.67 1.32 2gqaA1 ARG 199 HD2 -0.33 0.02 0.08 -0.04 3.22 2.96 2gqaA1 ARG 199 HD3 0.08 0.10 -0.18 -0.04 3.22 3.19 2gqaA1 SER 200 H 0.01 0.07 0.17 -0.55 8.46 8.16 2gqaA1 SER 200 HA 0.01 0.26 0.78 -0.75 4.49 4.79 2gqaA1 SER 200 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2gqaA1 SER 200 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 2gqaA1 ASP 201 H 0.05 -0.07 -0.07 -0.55 8.40 7.76 2gqaA1 ASP 201 HA 0.03 0.26 0.72 -0.75 4.63 4.89 2gqaA1 ASP 201 HB2 0.08 -0.06 0.20 -0.04 2.71 2.89 2gqaA1 ASP 201 HB3 0.06 0.05 0.08 -0.04 2.70 2.84 2gqaA1 GLU 202 H 0.01 0.13 0.12 -0.55 8.60 8.32 2gqaA1 GLU 202 HA -0.06 0.19 0.41 -0.75 4.29 4.07 2gqaA1 GLU 202 HB2 -0.18 0.04 0.15 -0.04 2.09 2.05 2gqaA1 GLU 202 HB3 -0.09 0.01 0.12 -0.04 1.99 1.99 2gqaA1 GLU 202 HG2 -0.14 -0.09 0.03 -0.04 2.34 2.09 2gqaA1 GLU 202 HG3 -0.89 0.04 -0.24 -0.04 2.34 1.21 2gqaA1 TYR 203 H 0.16 -0.06 -0.67 -0.55 8.29 7.18 2gqaA1 TYR 203 HA 0.11 0.36 0.88 -0.75 4.56 5.15 2gqaA1 TYR 203 HB2 0.15 -0.06 -0.02 -0.04 3.06 3.08 2gqaA1 TYR 203 HB3 0.36 0.03 0.13 -0.04 2.98 3.46 2gqaA1 TYR 203 HD2 0.07 -0.07 -0.04 -0.04 7.15 7.06 2gqaA1 TYR 203 HE2 0.07 -0.00 -0.15 -0.04 6.85 6.73 2gqaA1 GLY 204 H 0.07 0.51 -0.26 -0.55 8.43 8.20 2gqaA1 GLY 204 HA2 0.07 0.14 0.40 -0.51 4.01 4.11 2gqaA1 GLY 204 HA3 0.04 0.00 0.17 -0.51 4.01 3.72 2gqaA1 GLY 205 H 0.02 0.20 0.07 -0.55 8.43 8.17 2gqaA1 GLY 205 HA2 0.01 0.04 0.37 -0.51 4.01 3.91 2gqaA1 GLY 205 HA3 0.01 0.21 0.59 -0.51 4.01 4.31 2gqaA1 SER 206 H 0.02 0.24 -0.30 -0.55 8.46 7.87 2gqaA1 SER 206 HA 0.01 0.18 0.58 -0.75 4.49 4.50 2gqaA1 SER 206 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 2gqaA1 SER 206 HB3 -0.00 0.19 -0.18 -0.04 3.93 3.90 2gqaA1 LEU 207 H 0.00 0.21 0.13 -0.55 8.37 8.17 2gqaA1 LEU 207 HA 0.00 0.13 0.41 -0.75 4.35 4.14 2gqaA1 LEU 207 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 2gqaA1 LEU 207 HB3 0.00 -0.02 0.12 -0.04 1.64 1.70 2gqaA1 LEU 207 HG -0.01 0.04 -0.27 -0.04 1.64 1.37 2gqaA1 LEU 207 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 2gqaA1 LEU 207 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2gqaA1 GLU 208 H -0.00 0.09 -0.09 -0.55 8.60 8.05 2gqaA1 GLU 208 HA -0.00 0.12 0.34 -0.75 4.29 4.00 2gqaA1 GLU 208 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 2gqaA1 GLU 208 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2gqaA1 GLU 208 HG2 -0.02 0.04 -0.28 -0.04 2.34 2.03 2gqaA1 GLU 208 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.29 2gqaA1 ASN 209 H 0.00 -0.02 -0.47 -0.55 8.53 7.50 2gqaA1 ASN 209 HA -0.04 0.17 0.42 -0.75 4.76 4.56 2gqaA1 ASN 209 HB2 0.01 -0.16 -0.20 -0.04 2.88 2.49 2gqaA1 ASN 209 HB3 0.02 -0.09 -0.47 -0.04 2.79 2.20 2gqaA1 ASN 209 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.83 2gqaA1 ASN 209 HD22 -0.00 0.54 -0.00 -0.04 7.74 8.23 2gqaA1 ARG 210 H 0.04 0.49 -0.19 -0.55 8.46 8.25 2gqaA1 ARG 210 HA 0.16 0.22 0.35 -0.75 4.34 4.31 2gqaA1 ARG 210 HB2 0.03 -0.05 0.14 -0.04 1.90 1.98 2gqaA1 ARG 210 HB3 0.06 0.14 0.11 -0.04 1.80 2.07 2gqaA1 ARG 210 HG2 0.06 0.14 0.07 -0.04 1.67 1.89 2gqaA1 ARG 210 HG3 0.04 -0.15 -0.01 -0.04 1.67 1.51 2gqaA1 ARG 210 HD2 0.03 0.28 -0.08 -0.04 3.22 3.41 2gqaA1 ARG 210 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2gqaA1 LEU 211 H 0.04 0.36 -0.49 -0.55 8.37 7.74 2gqaA1 LEU 211 HA 0.05 0.08 0.70 -0.75 4.35 4.42 2gqaA1 LEU 211 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 2gqaA1 LEU 211 HB3 0.01 -0.08 0.09 -0.04 1.64 1.61 2gqaA1 LEU 211 HG -0.02 0.14 -0.03 -0.04 1.64 1.69 2gqaA1 LEU 211 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2gqaA1 LEU 211 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 2gqaA1 ARG 212 H 0.08 0.45 -0.36 -0.55 8.46 8.08 2gqaA1 ARG 212 HA 0.03 0.04 0.37 -0.75 4.34 4.03 2gqaA1 ARG 212 HB2 -0.07 0.12 0.22 -0.04 1.90 2.13 2gqaA1 ARG 212 HB3 -0.01 0.04 0.15 -0.04 1.80 1.95 2gqaA1 ARG 212 HG2 -0.02 -0.09 -0.17 -0.04 1.67 1.34 2gqaA1 ARG 212 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 2gqaA1 ARG 212 HD2 -1.21 -0.06 -0.16 -0.04 3.22 1.75 2gqaA1 ARG 212 HD3 -0.38 -0.07 -0.05 -0.04 3.22 2.67 2gqaA1 PHE 213 H 0.32 0.29 -0.15 -0.55 8.34 8.25 2gqaA1 PHE 213 HA -0.00 0.04 0.39 -0.75 4.62 4.30 2gqaA1 PHE 213 HB2 -0.54 0.05 0.08 -0.04 3.15 2.70 2gqaA1 PHE 213 HB3 -0.40 0.05 0.05 -0.04 3.06 2.73 2gqaA1 PHE 213 HD2 -0.45 0.01 -0.04 -0.04 7.28 6.76 2gqaA1 PHE 213 HE2 -0.18 0.01 -0.08 -0.04 7.38 7.08 2gqaA1 PHE 213 HZ -0.10 -0.02 -0.10 -0.04 7.32 7.06 2gqaA1 LEU 214 H 0.03 0.19 -0.27 -0.55 8.37 7.78 2gqaA1 LEU 214 HA -0.27 -0.01 0.35 -0.75 4.35 3.66 2gqaA1 LEU 214 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 2gqaA1 LEU 214 HB3 -0.02 0.18 0.12 -0.04 1.64 1.87 2gqaA1 LEU 214 HG -0.09 0.04 -0.30 -0.04 1.64 1.25 2gqaA1 LEU 214 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 2gqaA1 LEU 214 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2gqaA1 ASP 215 H -0.02 0.54 -0.21 -0.55 8.40 8.17 2gqaA1 ASP 215 HA -0.01 0.03 0.33 -0.75 4.63 4.22 2gqaA1 ASP 215 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 2gqaA1 ASP 215 HB3 0.03 0.11 0.16 -0.04 2.70 2.96 2gqaA1 GLU 216 H -0.03 0.61 -0.06 -0.55 8.60 8.57 2gqaA1 GLU 216 HA -0.02 0.04 0.45 -0.75 4.29 4.00 2gqaA1 GLU 216 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 2gqaA1 GLU 216 HB3 0.02 -0.05 0.01 -0.04 1.99 1.93 2gqaA1 GLU 216 HG2 0.05 -0.02 0.00 -0.04 2.34 2.33 2gqaA1 GLU 216 HG3 0.06 0.13 0.06 -0.04 2.34 2.55 2gqaA1 VAL 217 H -0.36 0.64 -0.11 -0.55 8.24 7.86 2gqaA1 VAL 217 HA -0.28 0.01 0.47 -0.75 4.13 3.57 2gqaA1 VAL 217 HB -0.57 0.09 0.14 -0.04 2.12 1.73 2gqaA1 VAL 217 HG13 -0.80 -0.02 -0.13 -0.04 0.97 -0.02 2gqaA1 VAL 217 HG23 -1.01 0.02 -0.01 -0.04 0.95 -0.10 2gqaA1 VAL 218 H -0.32 0.65 -0.07 -0.55 8.24 7.95 2gqaA1 VAL 218 HA -0.28 -0.01 0.40 -0.75 4.13 3.48 2gqaA1 VAL 218 HB -0.56 0.14 0.12 -0.04 2.12 1.78 2gqaA1 VAL 218 HG13 -0.49 -0.00 -0.11 -0.04 0.97 0.32 2gqaA1 VAL 218 HG23 -0.25 0.01 0.01 -0.04 0.95 0.67 2gqaA1 ALA 219 H -0.24 0.53 -0.20 -0.55 8.40 7.94 2gqaA1 ALA 219 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2gqaA1 ALA 219 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2gqaA1 ALA 220 H -0.11 0.46 -0.26 -0.55 8.40 7.94 2gqaA1 ALA 220 HA -0.03 0.01 0.44 -0.75 4.34 4.01 2gqaA1 ALA 220 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2gqaA1 LEU 221 H -0.13 0.51 -0.10 -0.55 8.37 8.11 2gqaA1 LEU 221 HA -0.06 0.03 0.44 -0.75 4.35 4.00 2gqaA1 LEU 221 HB2 -0.16 0.08 0.13 -0.04 1.64 1.66 2gqaA1 LEU 221 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 2gqaA1 LEU 221 HG -0.17 0.15 -0.01 -0.04 1.64 1.58 2gqaA1 LEU 221 HD13 -0.24 -0.04 -0.10 -0.04 0.93 0.51 2gqaA1 LEU 221 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 2gqaA1 VAL 222 H -0.10 0.69 -0.10 -0.55 8.24 8.18 2gqaA1 VAL 222 HA -0.04 0.02 0.20 -0.75 4.13 3.55 2gqaA1 VAL 222 HB -0.01 0.11 0.13 -0.04 2.12 2.30 2gqaA1 VAL 222 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 2gqaA1 VAL 222 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.89 2gqaA1 ASP 223 H -0.02 0.51 -0.20 -0.55 8.40 8.14 2gqaA1 ASP 223 HA -0.00 -0.01 0.37 -0.75 4.63 4.23 2gqaA1 ASP 223 HB2 -0.00 0.08 0.15 -0.04 2.71 2.89 2gqaA1 ASP 223 HB3 -0.01 0.08 0.14 -0.04 2.70 2.87 2gqaA1 ALA 224 H -0.03 0.39 -0.33 -0.55 8.40 7.89 2gqaA1 ALA 224 HA -0.01 0.01 0.48 -0.75 4.34 4.06 2gqaA1 ALA 224 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 2gqaA1 ILE 225 H -0.04 0.48 0.01 -0.55 8.25 8.16 2gqaA1 ILE 225 HA -0.03 0.25 1.12 -0.75 4.18 4.76 2gqaA1 ILE 225 HB -0.06 -0.00 0.11 -0.04 1.89 1.90 2gqaA1 ILE 225 HG12 -0.07 0.08 -0.01 -0.04 1.49 1.45 2gqaA1 ILE 225 HG13 -0.08 0.12 -0.28 -0.04 1.21 0.93 2gqaA1 ILE 225 HG23 -0.04 0.00 -0.31 -0.04 0.93 0.54 2gqaA1 ILE 225 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 2gqaA1 GLY 226 H -0.03 0.55 0.04 -0.55 8.43 8.45 2gqaA1 GLY 226 HA2 -0.01 0.02 0.44 -0.51 4.01 3.95 2gqaA1 GLY 226 HA3 -0.02 0.14 0.76 -0.51 4.01 4.38 2gqaA1 ALA 227 H 0.00 0.19 0.18 -0.55 8.40 8.22 2gqaA1 ALA 227 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2gqaA1 ALA 227 HB3 0.03 0.08 0.07 -0.04 1.41 1.54 2gqaA1 GLU 228 H 0.01 0.06 -0.21 -0.55 8.60 7.92 2gqaA1 GLU 228 HA 0.05 0.13 0.51 -0.75 4.29 4.22 2gqaA1 GLU 228 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 2gqaA1 GLU 228 HB3 0.04 -0.08 0.17 -0.04 1.99 2.08 2gqaA1 GLU 228 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 2gqaA1 GLU 228 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2gqaA1 ARG 229 H -0.02 0.44 -0.53 -0.55 8.46 7.80 2gqaA1 ARG 229 HA -0.03 0.21 0.91 -0.75 4.34 4.68 2gqaA1 ARG 229 HB2 -0.10 0.17 0.00 -0.04 1.90 1.93 2gqaA1 ARG 229 HB3 -0.24 -0.12 0.24 -0.04 1.80 1.64 2gqaA1 ARG 229 HG2 -0.05 0.11 0.00 -0.04 1.67 1.70 2gqaA1 ARG 229 HG3 -0.03 -0.16 -0.15 -0.04 1.67 1.29 2gqaA1 ARG 229 HD2 -0.11 0.04 -0.03 -0.04 3.22 3.09 2gqaA1 ARG 229 HD3 -0.04 -0.08 0.03 -0.04 3.22 3.10 2gqaA1 VAL 230 H -0.02 0.41 -0.13 -0.55 8.24 7.95 2gqaA1 VAL 230 HA -0.13 0.21 1.17 -0.75 4.13 4.63 2gqaA1 VAL 230 HB -0.07 0.02 0.15 -0.04 2.12 2.18 2gqaA1 VAL 230 HG13 -0.14 -0.03 -0.17 -0.04 0.97 0.58 2gqaA1 VAL 230 HG23 -0.10 0.03 -0.32 -0.04 0.95 0.52 2gqaA1 GLY 231 H -0.19 0.69 0.40 -0.55 8.43 8.78 2gqaA1 GLY 231 HA2 -0.55 0.23 0.97 -0.51 4.01 4.15 2gqaA1 GLY 231 HA3 -1.52 -0.00 0.27 -0.51 4.01 2.25 2gqaA1 VAL 232 H -0.22 0.55 0.29 -0.55 8.24 8.30 2gqaA1 VAL 232 HA -0.10 0.06 1.03 -0.75 4.13 4.37 2gqaA1 VAL 232 HB -0.13 0.03 0.07 -0.04 2.12 2.05 2gqaA1 VAL 232 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 2gqaA1 VAL 232 HG23 -0.15 -0.00 -0.21 -0.04 0.95 0.54 2gqaA1 ARG 233 H -0.01 0.70 0.31 -0.55 8.46 8.91 2gqaA1 ARG 233 HA -0.02 0.38 1.17 -0.75 4.34 5.12 2gqaA1 ARG 233 HB2 -0.12 0.01 -0.10 -0.04 1.90 1.65 2gqaA1 ARG 233 HB3 -0.12 -0.20 0.08 -0.04 1.80 1.52 2gqaA1 ARG 233 HG2 -0.22 -0.04 -0.14 -0.04 1.67 1.24 2gqaA1 ARG 233 HG3 -0.51 0.10 -0.10 -0.04 1.67 1.11 2gqaA1 ARG 233 HD2 -0.50 0.03 -0.13 -0.04 3.22 2.57 2gqaA1 ARG 233 HD3 -0.43 -0.09 -0.12 -0.04 3.22 2.54 2gqaA1 LEU 234 H -0.04 0.74 0.39 -0.55 8.37 8.91 2gqaA1 LEU 234 HA 0.13 0.20 0.70 -0.75 4.35 4.63 2gqaA1 LEU 234 HB2 0.06 0.05 -0.01 -0.04 1.64 1.69 2gqaA1 LEU 234 HB3 0.28 -0.06 -0.01 -0.04 1.64 1.81 2gqaA1 LEU 234 HG 0.03 -0.01 -0.42 -0.04 1.64 1.20 2gqaA1 LEU 234 HD13 0.14 0.01 -0.13 -0.04 0.93 0.91 2gqaA1 LEU 234 HD23 0.15 0.03 -0.08 -0.04 0.89 0.95 2gqaA1 ALA 235 H 0.07 0.25 0.04 -0.55 8.40 8.22 2gqaA1 ALA 235 HA -0.07 0.29 0.87 -0.75 4.34 4.68 2gqaA1 ALA 235 HB3 0.02 -0.01 0.15 -0.04 1.41 1.52 2gqaA1 PRO 236 HA -1.90 0.05 0.41 -0.51 4.44 2.49 2gqaA1 PRO 236 HB2 0.09 0.05 -0.03 -0.04 2.28 2.35 2gqaA1 PRO 236 HB3 -0.20 0.01 0.01 -0.04 2.02 1.80 2gqaA1 PRO 236 HG2 0.04 0.11 -0.04 -0.04 2.03 2.09 2gqaA1 PRO 236 HG3 -0.23 0.02 -0.03 -0.04 2.03 1.74 2gqaA1 PRO 236 HD2 -0.08 0.15 0.06 -0.04 3.68 3.77 2gqaA1 PRO 236 HD3 -0.14 0.15 -0.31 -0.04 3.65 3.32 2gqaA1 LEU 237 H -0.08 0.07 -0.13 -0.55 8.37 7.68 2gqaA1 LEU 237 HA -0.05 0.23 1.03 -0.75 4.35 4.80 2gqaA1 LEU 237 HB2 0.02 0.08 -0.05 -0.04 1.64 1.66 2gqaA1 LEU 237 HB3 -0.00 0.00 0.01 -0.04 1.64 1.60 2gqaA1 LEU 237 HG 0.07 -0.12 -0.21 -0.04 1.64 1.34 2gqaA1 LEU 237 HD13 0.07 0.04 -0.03 -0.04 0.93 0.97 2gqaA1 LEU 237 HD23 -0.14 0.03 -0.14 -0.04 0.89 0.60 2gqaA1 THR 238 H -0.02 0.00 -0.03 -0.55 8.28 7.68 2gqaA1 THR 238 HA 0.02 0.10 0.56 -0.75 4.39 4.31 2gqaA1 THR 238 HB 0.05 -0.17 0.09 -0.04 4.32 4.25 2gqaA1 THR 238 HG23 0.03 0.03 -0.10 -0.04 1.22 1.13 2gqaA1 THR 239 H 0.04 0.05 0.19 -0.55 8.28 8.01 2gqaA1 THR 239 HA 0.03 0.31 0.75 -0.75 4.39 4.73 2gqaA1 THR 239 HB 0.03 -0.04 -0.03 -0.04 4.32 4.24 2gqaA1 THR 239 HG23 0.02 0.10 -0.21 -0.04 1.22 1.08 2gqaA1 LEU 240 H 0.07 0.02 0.11 -0.55 8.37 8.02 2gqaA1 LEU 240 HA 0.07 0.12 0.35 -0.75 4.35 4.14 2gqaA1 LEU 240 HB2 0.14 -0.03 0.19 -0.04 1.64 1.90 2gqaA1 LEU 240 HB3 0.15 -0.04 0.08 -0.04 1.64 1.79 2gqaA1 LEU 240 HG 0.13 0.10 -0.18 -0.04 1.64 1.64 2gqaA1 LEU 240 HD13 0.10 0.01 0.08 -0.04 0.93 1.07 2gqaA1 LEU 240 HD23 0.35 0.01 -0.04 -0.04 0.89 1.17 2gqaA1 ASN 241 H 0.04 -0.02 -0.33 -0.55 8.53 7.68 2gqaA1 ASN 241 HA 0.04 0.26 0.73 -0.75 4.76 5.03 2gqaA1 ASN 241 HB2 -0.10 -0.07 -0.18 -0.04 2.88 2.49 2gqaA1 ASN 241 HB3 -0.11 0.07 0.14 -0.04 2.79 2.85 2gqaA1 ASN 241 HD21 0.22 -0.09 -0.00 -0.04 7.03 7.12 2gqaA1 ASN 241 HD22 -0.24 0.62 0.12 -0.04 7.74 8.19 2gqaA1 GLY 242 H 0.02 0.52 -0.47 -0.55 8.43 7.96 2gqaA1 GLY 242 HA2 0.01 0.06 0.23 -0.51 4.01 3.81 2gqaA1 GLY 242 HA3 0.00 0.12 0.63 -0.51 4.01 4.25 2gqaA1 THR 243 H 0.01 0.02 -0.20 -0.55 8.28 7.57 2gqaA1 THR 243 HA 0.02 0.22 0.91 -0.75 4.39 4.79 2gqaA1 THR 243 HB 0.07 0.01 -0.14 -0.04 4.32 4.21 2gqaA1 THR 243 HG23 0.02 0.03 -0.29 -0.04 1.22 0.94 2gqaA1 VAL 244 H 0.03 0.25 0.05 -0.55 8.24 8.02 2gqaA1 VAL 244 HA 0.04 0.25 0.86 -0.75 4.13 4.53 2gqaA1 VAL 244 HB 0.02 -0.03 -0.01 -0.04 2.12 2.05 2gqaA1 VAL 244 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2gqaA1 VAL 244 HG23 0.02 0.02 -0.28 -0.04 0.95 0.67 2gqaA1 ASP 245 H 0.07 0.35 0.15 -0.55 8.40 8.41 2gqaA1 ASP 245 HA 0.06 -0.05 0.99 -0.75 4.63 4.87 2gqaA1 ASP 245 HB2 0.18 0.08 0.01 -0.04 2.71 2.94 2gqaA1 ASP 245 HB3 0.16 0.11 0.07 -0.04 2.70 3.00 2gqaA1 ALA 246 H 0.03 0.08 0.16 -0.55 8.40 8.13 2gqaA1 ALA 246 HA 0.01 0.17 0.47 -0.75 4.34 4.24 2gqaA1 ALA 246 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2gqaA1 ASP 247 H 0.03 0.01 -0.17 -0.55 8.40 7.73 2gqaA1 ASP 247 HA -0.00 0.26 0.80 -0.75 4.63 4.93 2gqaA1 ASP 247 HB2 0.01 0.08 -0.08 -0.04 2.71 2.68 2gqaA1 ASP 247 HB3 0.02 -0.05 0.19 -0.04 2.70 2.81 2gqaA1 PRO 248 HA 0.25 0.01 0.39 -0.51 4.44 4.58 2gqaA1 PRO 248 HB2 -0.13 -0.02 0.02 -0.04 2.28 2.11 2gqaA1 PRO 248 HB3 0.00 0.31 0.08 -0.04 2.02 2.38 2gqaA1 PRO 248 HG2 -0.02 0.11 0.08 -0.04 2.03 2.16 2gqaA1 PRO 248 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 2gqaA1 PRO 248 HD2 -0.04 0.09 0.06 -0.04 3.68 3.76 2gqaA1 PRO 248 HD3 0.01 0.26 -0.63 -0.04 3.65 3.25 2gqaA1 ILE 249 H -0.14 0.17 -0.17 -0.55 8.25 7.56 2gqaA1 ILE 249 HA -0.45 0.10 0.35 -0.75 4.18 3.43 2gqaA1 ILE 249 HB -0.08 -0.03 0.04 -0.04 1.89 1.77 2gqaA1 ILE 249 HG12 -0.24 -0.02 0.05 -0.04 1.49 1.24 2gqaA1 ILE 249 HG13 -0.19 0.04 0.01 -0.04 1.21 1.04 2gqaA1 ILE 249 HG23 0.00 0.02 -0.10 -0.04 0.93 0.82 2gqaA1 ILE 249 HD13 -0.97 0.01 -0.04 -0.04 0.88 -0.16 2gqaA1 LEU 250 H 0.01 0.11 -0.18 -0.55 8.37 7.77 2gqaA1 LEU 250 HA 0.06 0.11 0.46 -0.75 4.35 4.23 2gqaA1 LEU 250 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2gqaA1 LEU 250 HB3 0.02 0.04 0.15 -0.04 1.64 1.81 2gqaA1 LEU 250 HG 0.02 -0.01 -0.26 -0.04 1.64 1.35 2gqaA1 LEU 250 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 2gqaA1 LEU 250 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 2gqaA1 THR 251 H 0.05 0.58 0.00 -0.55 8.28 8.37 2gqaA1 THR 251 HA -0.03 0.02 0.36 -0.75 4.39 3.99 2gqaA1 THR 251 HB 0.06 0.01 0.09 -0.04 4.32 4.44 2gqaA1 THR 251 HG23 -0.32 0.01 -0.17 -0.04 1.22 0.71 2gqaA1 TYR 252 H 0.29 0.81 -0.00 -0.55 8.29 8.83 2gqaA1 TYR 252 HA 0.10 0.03 0.56 -0.75 4.56 4.50 2gqaA1 TYR 252 HB2 0.31 0.17 0.09 -0.04 3.06 3.59 2gqaA1 TYR 252 HB3 0.23 -0.00 0.01 -0.04 2.98 3.18 2gqaA1 TYR 252 HD2 0.07 0.06 0.05 -0.04 7.15 7.29 2gqaA1 TYR 252 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.78 2gqaA1 THR 253 H 0.24 0.47 -0.23 -0.55 8.28 8.21 2gqaA1 THR 253 HA 0.18 0.07 0.49 -0.75 4.39 4.38 2gqaA1 THR 253 HB 0.14 0.03 0.17 -0.04 4.32 4.61 2gqaA1 THR 253 HG23 0.11 -0.00 -0.07 -0.04 1.22 1.21 2gqaA1 ALA 254 H 0.07 0.52 -0.19 -0.55 8.40 8.26 2gqaA1 ALA 254 HA 0.04 0.04 0.41 -0.75 4.34 4.08 2gqaA1 ALA 254 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2gqaA1 ALA 255 H -0.01 0.43 -0.13 -0.55 8.40 8.14 2gqaA1 ALA 255 HA -0.02 0.00 0.40 -0.75 4.34 3.97 2gqaA1 ALA 255 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 2gqaA1 ALA 256 H 0.07 0.53 -0.30 -0.55 8.40 8.16 2gqaA1 ALA 256 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 2gqaA1 ALA 256 HB3 0.09 0.05 0.06 -0.04 1.41 1.57 2gqaA1 ALA 257 H 0.07 0.42 -0.25 -0.55 8.40 8.10 2gqaA1 ALA 257 HA 0.08 0.34 0.48 -0.75 4.34 4.49 2gqaA1 ALA 257 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 2gqaA1 LEU 258 H 0.04 0.53 -0.19 -0.55 8.37 8.21 2gqaA1 LEU 258 HA 0.02 0.01 0.45 -0.75 4.35 4.08 2gqaA1 LEU 258 HB2 0.02 0.00 0.10 -0.04 1.64 1.73 2gqaA1 LEU 258 HB3 0.04 0.12 0.18 -0.04 1.64 1.94 2gqaA1 LEU 258 HG 0.06 -0.03 0.02 -0.04 1.64 1.64 2gqaA1 LEU 258 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2gqaA1 LEU 258 HD23 0.15 -0.02 -0.33 -0.04 0.89 0.65 2gqaA1 LEU 259 H 0.06 0.62 -0.13 -0.55 8.37 8.38 2gqaA1 LEU 259 HA 0.17 -0.02 0.42 -0.75 4.35 4.18 2gqaA1 LEU 259 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 2gqaA1 LEU 259 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 2gqaA1 LEU 259 HG 0.00 0.15 0.03 -0.04 1.64 1.78 2gqaA1 LEU 259 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.65 2gqaA1 LEU 259 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.69 2gqaA1 ASN 260 H 0.16 0.45 -0.33 -0.55 8.53 8.26 2gqaA1 ASN 260 HA 0.26 -0.02 0.45 -0.75 4.76 4.70 2gqaA1 ASN 260 HB2 0.21 0.16 0.31 -0.04 2.88 3.51 2gqaA1 ASN 260 HB3 0.08 0.15 0.23 -0.04 2.79 3.20 2gqaA1 ASN 260 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 2gqaA1 ASN 260 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2gqaA1 LYS 261 H 0.04 0.40 -0.27 -0.55 8.42 8.03 2gqaA1 LYS 261 HA -0.03 0.03 0.43 -0.75 4.32 4.00 2gqaA1 LYS 261 HB2 -0.14 0.19 0.16 -0.04 1.87 2.04 2gqaA1 LYS 261 HB3 -0.14 -0.09 0.04 -0.04 1.79 1.56 2gqaA1 LYS 261 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.39 2gqaA1 LYS 261 HG3 -0.01 0.31 0.15 -0.04 1.46 1.86 2gqaA1 LYS 261 HD2 -0.05 -0.02 0.05 -0.04 1.69 1.62 2gqaA1 LYS 261 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 2gqaA1 LYS 261 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2gqaA1 LYS 261 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 2gqaA1 HIS 262 H 0.08 0.26 -0.34 -0.55 8.41 7.86 2gqaA1 HIS 262 HA -0.00 0.05 0.49 -0.75 4.63 4.42 2gqaA1 HIS 262 HB2 -0.00 0.11 0.10 -0.04 3.26 3.43 2gqaA1 HIS 262 HB3 -0.02 -0.05 0.03 -0.04 3.20 3.12 2gqaA1 HIS 262 HD2 -0.02 0.11 -0.05 -0.04 6.97 6.96 2gqaA1 HIS 262 HE1 -0.03 -0.04 -0.00 -0.04 7.75 7.62 2gqaA1 ARG 263 H 0.09 0.36 -0.62 -0.55 8.46 7.74 2gqaA1 ARG 263 HA 0.07 0.08 0.29 -0.75 4.34 4.02 2gqaA1 ARG 263 HB2 0.04 0.08 0.07 -0.04 1.90 2.05 2gqaA1 ARG 263 HB3 0.03 -0.07 0.14 -0.04 1.80 1.86 2gqaA1 ARG 263 HG2 0.01 0.13 -0.35 -0.04 1.67 1.42 2gqaA1 ARG 263 HG3 0.01 -0.11 -0.06 -0.04 1.67 1.46 2gqaA1 ARG 263 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 2gqaA1 ARG 263 HD3 0.01 0.19 0.08 -0.04 3.22 3.46 2gqaA1 ILE 264 H 0.15 0.17 -0.20 -0.55 8.25 7.83 2gqaA1 ILE 264 HA 0.03 0.10 0.48 -0.75 4.18 4.03 2gqaA1 ILE 264 HB -0.07 0.16 0.08 -0.04 1.89 2.02 2gqaA1 ILE 264 HG12 0.13 0.08 -0.09 -0.04 1.49 1.57 2gqaA1 ILE 264 HG13 0.09 -0.03 -0.33 -0.04 1.21 0.90 2gqaA1 ILE 264 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2gqaA1 ILE 264 HD13 -0.22 -0.03 -0.06 -0.04 0.88 0.53 2gqaA1 VAL 265 H 0.02 0.48 0.38 -0.55 8.24 8.57 2gqaA1 VAL 265 HA 0.11 0.05 0.41 -0.75 4.13 3.95 2gqaA1 VAL 265 HB 0.09 0.04 0.16 -0.04 2.12 2.36 2gqaA1 VAL 265 HG13 0.15 0.03 -0.34 -0.04 0.97 0.77 2gqaA1 VAL 265 HG23 0.12 0.00 0.01 -0.04 0.95 1.04 2gqaA1 TYR 266 H -0.07 0.24 0.02 -0.55 8.29 7.93 2gqaA1 TYR 266 HA 0.19 0.23 0.59 -0.75 4.56 4.81 2gqaA1 TYR 266 HB2 -0.06 0.11 -0.01 -0.04 3.06 3.05 2gqaA1 TYR 266 HB3 -0.05 0.07 -0.27 -0.04 2.98 2.70 2gqaA1 TYR 266 HD2 -0.18 0.05 -0.55 -0.04 7.15 6.43 2gqaA1 TYR 266 HE2 -0.56 -0.01 -0.31 -0.04 6.85 5.93 2gqaA1 LEU 267 H 0.10 0.72 0.28 -0.55 8.37 8.91 2gqaA1 LEU 267 HA -0.16 0.12 0.90 -0.75 4.35 4.46 2gqaA1 LEU 267 HB2 -1.20 0.02 -0.07 -0.04 1.64 0.35 2gqaA1 LEU 267 HB3 -0.48 0.05 0.08 -0.04 1.64 1.24 2gqaA1 LEU 267 HG -0.21 -0.04 -0.28 -0.04 1.64 1.07 2gqaA1 LEU 267 HD13 -0.16 0.02 -0.03 -0.04 0.93 0.71 2gqaA1 LEU 267 HD23 -0.22 0.01 -0.07 -0.04 0.89 0.57 2gqaA1 HIS 268 H 0.09 0.74 0.34 -0.55 8.41 9.04 2gqaA1 HIS 268 HA -0.20 0.25 0.93 -0.75 4.63 4.86 2gqaA1 HIS 268 HB2 0.05 0.02 -0.20 -0.04 3.26 3.09 2gqaA1 HIS 268 HB3 0.01 -0.09 0.02 -0.04 3.20 3.09 2gqaA1 HIS 268 HD2 -0.19 0.16 -0.34 -0.04 6.97 6.55 2gqaA1 HIS 268 HE1 -0.14 -0.01 -0.16 -0.04 7.75 7.40 2gqaA1 ILE 269 H -0.22 0.90 0.40 -0.55 8.25 8.78 2gqaA1 ILE 269 HA -0.15 0.18 1.04 -0.75 4.18 4.49 2gqaA1 ILE 269 HB -0.90 0.01 0.24 -0.04 1.89 1.20 2gqaA1 ILE 269 HG12 -0.54 0.10 -0.09 -0.04 1.49 0.91 2gqaA1 ILE 269 HG13 -0.59 0.02 -0.04 -0.04 1.21 0.56 2gqaA1 ILE 269 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 2gqaA1 ILE 269 HD13 -0.14 -0.01 -0.15 -0.04 0.88 0.54 2gqaA1 ALA 270 H -0.11 0.67 0.33 -0.55 8.40 8.74 2gqaA1 ALA 270 HA -0.09 0.10 0.75 -0.75 4.34 4.35 2gqaA1 ALA 270 HB3 -0.10 -0.02 0.11 -0.04 1.41 1.35 2gqaA1 GLU 271 H 0.07 0.59 0.37 -0.55 8.60 9.08 2gqaA1 GLU 271 HA 0.07 -0.01 0.49 -0.75 4.29 4.08 2gqaA1 GLU 271 HB2 0.28 -0.03 0.08 -0.04 2.09 2.38 2gqaA1 GLU 271 HB3 0.15 0.08 0.03 -0.04 1.99 2.20 2gqaA1 GLU 271 HG2 0.04 0.03 -0.06 -0.04 2.34 2.31 2gqaA1 GLU 271 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 2gqaA1 VAL 272 H 0.00 0.26 0.10 -0.55 8.24 8.05 2gqaA1 VAL 272 HA 0.01 0.37 0.85 -0.75 4.13 4.62 2gqaA1 VAL 272 HB -0.03 -0.24 0.03 -0.04 2.12 1.84 2gqaA1 VAL 272 HG13 -0.00 -0.02 -0.40 -0.04 0.97 0.51 2gqaA1 VAL 272 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.60 2gqaA1 ASP 273 H 0.04 0.61 0.08 -0.55 8.40 8.59 2gqaA1 ASP 273 HA -0.14 0.15 0.79 -0.75 4.63 4.67 2gqaA1 ASP 273 HB2 0.05 0.01 -0.05 -0.04 2.71 2.68 2gqaA1 ASP 273 HB3 0.15 -0.10 0.19 -0.04 2.70 2.89 2gqaA1 TRP 274 H -0.52 0.17 0.01 -0.55 7.97 7.08 2gqaA1 TRP 274 HA 0.09 0.07 0.32 -0.75 4.62 4.34 2gqaA1 TRP 274 HB2 0.09 0.07 0.05 -0.04 3.23 3.39 2gqaA1 TRP 274 HB3 0.10 0.05 0.16 -0.04 3.23 3.50 2gqaA1 TRP 274 HD1 0.12 -0.02 -0.17 -0.04 7.22 7.11 2gqaA1 TRP 274 HE1 0.18 0.03 -0.02 -0.04 10.20 10.35 2gqaA1 TRP 274 HE3 0.14 -0.01 0.01 -0.04 7.59 7.69 2gqaA1 TRP 274 HZ2 0.40 0.03 -0.01 -0.04 7.44 7.82 2gqaA1 TRP 274 HZ3 0.14 0.01 -0.01 -0.04 7.13 7.23 2gqaA1 TRP 274 HH2 0.19 0.08 -0.02 -0.04 7.19 7.41 2gqaA1 ASP 275 H 0.35 0.15 0.25 -0.55 8.40 8.59 2gqaA1 ASP 275 HA 0.13 0.23 0.86 -0.75 4.63 5.11 2gqaA1 ASP 275 HB2 0.14 0.01 0.10 -0.04 2.71 2.92 2gqaA1 ASP 275 HB3 0.10 0.01 0.16 -0.04 2.70 2.94 2gqaA1 ASP 276 H 0.17 0.60 -0.02 -0.55 8.40 8.60 2gqaA1 ASP 276 HA 0.07 0.10 0.63 -0.75 4.63 4.67 2gqaA1 ASP 276 HB2 0.12 0.02 0.20 -0.04 2.71 3.01 2gqaA1 ASP 276 HB3 0.10 -0.02 0.35 -0.04 2.70 3.09 2gqaA1 ALA 277 H 0.04 0.27 0.02 -0.55 8.40 8.19 2gqaA1 ALA 277 HA 0.02 0.25 0.89 -0.75 4.34 4.74 2gqaA1 ALA 277 HB3 0.01 0.00 -0.04 -0.04 1.41 1.34 2gqaA1 PRO 278 HA 0.01 0.00 0.44 -0.51 4.44 4.39 2gqaA1 PRO 278 HB2 0.01 0.10 -0.06 -0.04 2.28 2.30 2gqaA1 PRO 278 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 2gqaA1 PRO 278 HG2 0.03 0.06 -0.13 -0.04 2.03 1.95 2gqaA1 PRO 278 HG3 0.02 0.00 -0.47 -0.04 2.03 1.53 2gqaA1 PRO 278 HD2 0.03 0.33 0.08 -0.04 3.68 4.07 2gqaA1 PRO 278 HD3 0.03 -0.06 -0.32 -0.04 3.65 3.26 2gqaA1 ASP 279 H 0.01 0.06 0.16 -0.55 8.40 8.08 2gqaA1 ASP 279 HA 0.01 0.06 0.44 -0.75 4.63 4.39 2gqaA1 ASP 279 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 2gqaA1 ASP 279 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 2gqaA1 THR 280 H 0.03 0.17 0.07 -0.55 8.28 8.00 2gqaA1 THR 280 HA 0.14 0.14 0.79 -0.75 4.39 4.70 2gqaA1 THR 280 HB 0.06 -0.02 0.16 -0.04 4.32 4.49 2gqaA1 THR 280 HG23 0.24 -0.01 -0.07 -0.04 1.22 1.33 2gqaA1 PRO 281 HA 0.05 0.03 0.39 -0.51 4.44 4.40 2gqaA1 PRO 281 HB2 0.14 -0.14 0.07 -0.04 2.28 2.31 2gqaA1 PRO 281 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 2gqaA1 PRO 281 HG2 0.02 0.06 0.04 -0.04 2.03 2.10 2gqaA1 PRO 281 HG3 0.03 0.07 0.01 -0.04 2.03 2.09 2gqaA1 PRO 281 HD2 0.13 0.07 0.11 -0.04 3.68 3.95 2gqaA1 PRO 281 HD3 0.05 0.45 -0.20 -0.04 3.65 3.91 2gqaA1 VAL 282 H 0.03 0.18 0.20 -0.55 8.24 8.10 2gqaA1 VAL 282 HA 0.00 0.17 0.47 -0.75 4.13 4.02 2gqaA1 VAL 282 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 2gqaA1 VAL 282 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2gqaA1 VAL 282 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 2gqaA1 SER 283 H 0.06 0.05 -0.18 -0.55 8.46 7.84 2gqaA1 SER 283 HA 0.05 0.14 0.35 -0.75 4.49 4.28 2gqaA1 SER 283 HB2 0.07 0.07 0.01 -0.04 3.95 4.05 2gqaA1 SER 283 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 2gqaA1 PHE 284 H 0.22 0.13 -0.44 -0.55 8.34 7.70 2gqaA1 PHE 284 HA 0.05 0.04 0.43 -0.75 4.62 4.38 2gqaA1 PHE 284 HB2 0.04 -0.08 0.04 -0.04 3.15 3.11 2gqaA1 PHE 284 HB3 0.04 0.24 0.03 -0.04 3.06 3.34 2gqaA1 PHE 284 HD2 0.06 0.01 -0.02 -0.04 7.28 7.30 2gqaA1 PHE 284 HE2 0.06 0.01 -0.07 -0.04 7.38 7.33 2gqaA1 PHE 284 HZ 0.10 -0.03 -0.12 -0.04 7.32 7.23 2gqaA1 LYS 285 H 0.06 0.41 -0.11 -0.55 8.42 8.23 2gqaA1 LYS 285 HA -0.14 0.01 0.40 -0.75 4.32 3.84 2gqaA1 LYS 285 HB2 -0.05 0.06 0.16 -0.04 1.87 2.00 2gqaA1 LYS 285 HB3 -0.11 0.08 0.03 -0.04 1.79 1.76 2gqaA1 LYS 285 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.31 2gqaA1 LYS 285 HG3 -0.00 0.09 -0.05 -0.04 1.46 1.46 2gqaA1 LYS 285 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 2gqaA1 LYS 285 HD3 -0.45 0.02 -0.04 -0.04 1.68 1.17 2gqaA1 LYS 285 HE2 -0.17 -0.05 -0.04 -0.04 2.99 2.69 2gqaA1 LYS 285 HE3 -0.03 0.16 -0.02 -0.04 2.99 3.06 2gqaA1 ARG 286 H 0.02 0.50 -0.23 -0.55 8.46 8.20 2gqaA1 ARG 286 HA 0.01 0.17 0.49 -0.75 4.34 4.25 2gqaA1 ARG 286 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 2gqaA1 ARG 286 HB3 0.02 -0.02 0.01 -0.04 1.80 1.78 2gqaA1 ARG 286 HG2 -0.00 0.09 -0.04 -0.04 1.67 1.68 2gqaA1 ARG 286 HG3 0.00 0.07 -0.01 -0.04 1.67 1.69 2gqaA1 ARG 286 HD2 0.01 -0.09 -0.04 -0.04 3.22 3.06 2gqaA1 ARG 286 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2gqaA1 ALA 287 H 0.06 0.34 -0.26 -0.55 8.40 7.98 2gqaA1 ALA 287 HA 0.06 0.04 0.47 -0.75 4.34 4.15 2gqaA1 ALA 287 HB3 0.15 0.01 0.13 -0.04 1.41 1.65 2gqaA1 LEU 288 H -0.07 0.49 -0.13 -0.55 8.37 8.11 2gqaA1 LEU 288 HA 0.02 -0.04 0.45 -0.75 4.35 4.03 2gqaA1 LEU 288 HB2 -0.07 0.20 0.14 -0.04 1.64 1.86 2gqaA1 LEU 288 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.54 2gqaA1 LEU 288 HG -0.68 0.17 0.01 -0.04 1.64 1.10 2gqaA1 LEU 288 HD13 -0.46 -0.03 -0.08 -0.04 0.93 0.32 2gqaA1 LEU 288 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.68 2gqaA1 ARG 289 H 0.02 0.38 -0.24 -0.55 8.46 8.07 2gqaA1 ARG 289 HA 0.07 0.10 0.43 -0.75 4.34 4.18 2gqaA1 ARG 289 HB2 0.04 0.06 0.18 -0.04 1.90 2.13 2gqaA1 ARG 289 HB3 0.02 0.05 0.18 -0.04 1.80 2.01 2gqaA1 ARG 289 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 2gqaA1 ARG 289 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.43 2gqaA1 ARG 289 HD2 0.03 0.04 -0.00 -0.04 3.22 3.24 2gqaA1 ARG 289 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2gqaA1 GLU 290 H 0.03 0.21 -0.44 -0.55 8.60 7.85 2gqaA1 GLU 290 HA 0.01 0.14 0.65 -0.75 4.29 4.34 2gqaA1 GLU 290 HB2 0.03 0.03 0.13 -0.04 2.09 2.25 2gqaA1 GLU 290 HB3 0.02 -0.09 0.00 -0.04 1.99 1.88 2gqaA1 GLU 290 HG2 0.02 0.23 0.03 -0.04 2.34 2.58 2gqaA1 GLU 290 HG3 0.02 -0.12 -0.00 -0.04 2.34 2.19 2gqaA1 ALA 291 H 0.06 0.44 -0.03 -0.55 8.40 8.32 2gqaA1 ALA 291 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 2gqaA1 ALA 291 HB3 0.08 -0.04 0.08 -0.04 1.41 1.49 2gqaA1 TYR 292 H 0.13 0.65 -0.21 -0.55 8.29 8.31 2gqaA1 TYR 292 HA 0.01 0.07 0.84 -0.75 4.56 4.73 2gqaA1 TYR 292 HB2 0.01 -0.05 -0.10 -0.04 3.06 2.89 2gqaA1 TYR 292 HB3 0.00 0.11 0.06 -0.04 2.98 3.11 2gqaA1 TYR 292 HD2 0.01 0.06 -0.17 -0.04 7.15 7.01 2gqaA1 TYR 292 HE2 0.02 0.14 -0.41 -0.04 6.85 6.56 2gqaA1 GLN 293 H -0.40 0.10 0.04 -0.55 8.47 7.66 2gqaA1 GLN 293 HA -0.22 0.35 0.80 -0.75 4.36 4.55 2gqaA1 GLN 293 HB2 -0.17 -0.04 0.05 -0.04 2.15 1.94 2gqaA1 GLN 293 HB3 -0.12 -0.02 0.15 -0.04 2.02 1.99 2gqaA1 GLN 293 HG2 -0.09 -0.01 -0.41 -0.04 2.40 1.85 2gqaA1 GLN 293 HG3 -0.08 -0.05 -0.04 -0.04 2.39 2.18 2gqaA1 GLN 293 HE21 -0.02 -0.14 0.02 -0.04 6.97 6.79 2gqaA1 GLN 293 HE22 -0.02 0.46 -0.01 -0.04 7.69 8.08 2gqaA1 GLY 294 H -1.89 -0.03 -0.33 -0.55 8.43 5.63 2gqaA1 GLY 294 HA2 -0.19 0.15 0.65 -0.51 4.01 4.11 2gqaA1 GLY 294 HA3 -0.27 0.08 0.25 -0.51 4.01 3.56 2gqaA1 VAL 295 H 0.16 0.45 0.21 -0.55 8.24 8.50 2gqaA1 VAL 295 HA 0.04 0.11 0.63 -0.75 4.13 4.15 2gqaA1 VAL 295 HB 0.12 0.07 0.24 -0.04 2.12 2.51 2gqaA1 VAL 295 HG13 -0.08 -0.03 -0.25 -0.04 0.97 0.58 2gqaA1 VAL 295 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2gqaA1 LEU 296 H 0.05 0.19 0.20 -0.55 8.37 8.27 2gqaA1 LEU 296 HA 0.06 0.22 0.97 -0.75 4.35 4.85 2gqaA1 LEU 296 HB2 0.09 0.04 0.14 -0.04 1.64 1.87 2gqaA1 LEU 296 HB3 0.12 -0.01 0.03 -0.04 1.64 1.73 2gqaA1 LEU 296 HG 0.34 0.05 -0.21 -0.04 1.64 1.77 2gqaA1 LEU 296 HD13 0.14 0.06 -0.09 -0.04 0.93 1.00 2gqaA1 LEU 296 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2gqaA1 ILE 297 H -0.16 0.73 0.44 -0.55 8.25 8.71 2gqaA1 ILE 297 HA -0.19 0.35 1.01 -0.75 4.18 4.60 2gqaA1 ILE 297 HB -0.58 -0.12 0.01 -0.04 1.89 1.16 2gqaA1 ILE 297 HG12 -0.39 0.06 -0.32 -0.04 1.49 0.80 2gqaA1 ILE 297 HG13 -0.37 0.03 -0.38 -0.04 1.21 0.45 2gqaA1 ILE 297 HG23 -0.65 -0.01 -0.32 -0.04 0.93 -0.09 2gqaA1 ILE 297 HD13 -1.10 -0.01 -0.29 -0.04 0.88 -0.56 2gqaA1 TYR 298 H -0.11 0.53 0.39 -0.55 8.29 8.55 2gqaA1 TYR 298 HA -0.00 0.23 1.06 -0.75 4.56 5.09 2gqaA1 TYR 298 HB2 -0.28 0.03 0.11 -0.04 3.06 2.88 2gqaA1 TYR 298 HB3 -0.00 -0.03 0.01 -0.04 2.98 2.92 2gqaA1 TYR 298 HD2 -0.03 -0.03 -0.12 -0.04 7.15 6.93 2gqaA1 TYR 298 HE2 -0.05 0.11 -0.03 -0.04 6.85 6.83 2gqaA1 ALA 299 H 0.14 0.52 0.41 -0.55 8.40 8.92 2gqaA1 ALA 299 HA -0.04 0.26 0.84 -0.75 4.34 4.65 2gqaA1 ALA 299 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 2gqaA1 GLY 300 H 0.15 0.15 0.09 -0.55 8.43 8.27 2gqaA1 GLY 300 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.86 2gqaA1 GLY 300 HA3 0.04 0.13 0.84 -0.51 4.01 4.50 2gqaA1 ARG 301 H -0.02 0.08 0.16 -0.55 8.46 8.13 2gqaA1 ARG 301 HA -0.01 0.03 0.33 -0.75 4.34 3.94 2gqaA1 ARG 301 HB2 -0.13 0.19 -0.17 -0.04 1.90 1.75 2gqaA1 ARG 301 HB3 -0.07 0.00 0.18 -0.04 1.80 1.87 2gqaA1 ARG 301 HG2 -0.03 -0.08 -0.16 -0.04 1.67 1.36 2gqaA1 ARG 301 HG3 -0.02 0.05 -0.07 -0.04 1.67 1.59 2gqaA1 ARG 301 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2gqaA1 ARG 301 HD3 0.01 -0.08 0.06 -0.04 3.22 3.17 2gqaA1 TYR 302 H 0.07 -0.07 -0.20 -0.55 8.29 7.54 2gqaA1 TYR 302 HA -0.04 0.13 0.71 -0.75 4.56 4.61 2gqaA1 TYR 302 HB2 -0.53 0.02 0.04 -0.04 3.06 2.55 2gqaA1 TYR 302 HB3 -0.26 0.08 -0.07 -0.04 2.98 2.68 2gqaA1 TYR 302 HD2 -0.14 -0.22 -0.27 -0.04 7.15 6.48 2gqaA1 TYR 302 HE2 -0.07 -0.00 -0.23 -0.04 6.85 6.51 2gqaA1 ASN 303 H 0.15 0.06 0.19 -0.55 8.53 8.38 2gqaA1 ASN 303 HA 0.25 0.26 0.69 -0.75 4.76 5.21 2gqaA1 ASN 303 HB2 0.07 -0.00 0.17 -0.04 2.88 3.08 2gqaA1 ASN 303 HB3 0.07 0.13 0.00 -0.04 2.79 2.95 2gqaA1 ASN 303 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2gqaA1 ASN 303 HD22 0.02 0.10 0.01 -0.04 7.74 7.83 2gqaA1 ALA 304 H 0.07 0.24 0.13 -0.55 8.40 8.29 2gqaA1 ALA 304 HA 0.12 0.11 0.36 -0.75 4.34 4.18 2gqaA1 ALA 304 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 2gqaA1 GLU 305 H 0.05 0.09 -0.09 -0.55 8.60 8.11 2gqaA1 GLU 305 HA 0.03 0.16 0.43 -0.75 4.29 4.16 2gqaA1 GLU 305 HB2 0.02 0.08 0.10 -0.04 2.09 2.24 2gqaA1 GLU 305 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 2gqaA1 GLU 305 HG2 0.02 -0.01 -0.29 -0.04 2.34 2.02 2gqaA1 GLU 305 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2gqaA1 LYS 306 H 0.08 0.04 -0.15 -0.55 8.42 7.83 2gqaA1 LYS 306 HA 0.05 0.09 0.42 -0.75 4.32 4.12 2gqaA1 LYS 306 HB2 0.08 -0.16 0.15 -0.04 1.87 1.90 2gqaA1 LYS 306 HB3 -0.03 0.08 0.04 -0.04 1.79 1.83 2gqaA1 LYS 306 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 2gqaA1 LYS 306 HG3 0.00 -0.09 0.06 -0.04 1.46 1.39 2gqaA1 LYS 306 HD2 -0.10 0.05 0.09 -0.04 1.69 1.70 2gqaA1 LYS 306 HD3 -0.18 0.05 0.02 -0.04 1.68 1.54 2gqaA1 LYS 306 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2gqaA1 LYS 306 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2gqaA1 ALA 307 H 0.19 0.47 -0.26 -0.55 8.40 8.25 2gqaA1 ALA 307 HA -0.04 0.04 0.39 -0.75 4.34 3.98 2gqaA1 ALA 307 HB3 0.10 0.03 -0.00 -0.04 1.41 1.50 2gqaA1 GLU 308 H 0.06 0.58 -0.05 -0.55 8.60 8.65 2gqaA1 GLU 308 HA -0.01 0.01 0.37 -0.75 4.29 3.90 2gqaA1 GLU 308 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 2gqaA1 GLU 308 HB3 0.02 0.09 0.18 -0.04 1.99 2.25 2gqaA1 GLU 308 HG2 0.01 0.12 0.03 -0.04 2.34 2.46 2gqaA1 GLU 308 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.16 2gqaA1 GLN 309 H 0.03 0.50 -0.22 -0.55 8.47 8.22 2gqaA1 GLN 309 HA -0.00 0.02 0.38 -0.75 4.36 4.01 2gqaA1 GLN 309 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 2gqaA1 GLN 309 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2gqaA1 GLN 309 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.29 2gqaA1 GLN 309 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.22 2gqaA1 GLN 309 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2gqaA1 GLN 309 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2gqaA1 ALA 310 H 0.02 0.50 -0.20 -0.55 8.40 8.17 2gqaA1 ALA 310 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 2gqaA1 ALA 310 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2gqaA1 ILE 311 H -0.05 0.45 -0.25 -0.55 8.25 7.84 2gqaA1 ILE 311 HA -0.05 0.34 0.55 -0.75 4.18 4.27 2gqaA1 ILE 311 HB -0.05 -0.04 0.09 -0.04 1.89 1.86 2gqaA1 ILE 311 HG12 -0.09 0.09 -0.38 -0.04 1.49 1.07 2gqaA1 ILE 311 HG13 -0.10 -0.00 -0.12 -0.04 1.21 0.94 2gqaA1 ILE 311 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.80 2gqaA1 ILE 311 HD13 -0.09 -0.02 -0.22 -0.04 0.88 0.50 2gqaA1 ASN 312 H -0.02 0.61 0.01 -0.55 8.53 8.58 2gqaA1 ASN 312 HA -0.02 0.08 0.45 -0.75 4.76 4.51 2gqaA1 ASN 312 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 2gqaA1 ASN 312 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.75 2gqaA1 ASN 312 HD21 -0.00 -0.14 0.02 -0.04 7.03 6.86 2gqaA1 ASN 312 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.60 2gqaA1 ASP 313 H -0.03 0.46 -0.33 -0.55 8.40 7.96 2gqaA1 ASP 313 HA -0.02 0.07 0.61 -0.75 4.63 4.54 2gqaA1 ASP 313 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 2gqaA1 ASP 313 HB3 -0.02 -0.08 0.12 -0.04 2.70 2.67 2gqaA1 GLY 314 H -0.03 0.43 -0.57 -0.55 8.43 7.72 2gqaA1 GLY 314 HA2 -0.02 0.11 0.28 -0.51 4.01 3.88 2gqaA1 GLY 314 HA3 -0.02 0.02 0.43 -0.51 4.01 3.94 2gqaA1 LEU 315 H -0.05 0.35 -0.09 -0.55 8.37 8.04 2gqaA1 LEU 315 HA -0.03 0.14 0.59 -0.75 4.35 4.30 2gqaA1 LEU 315 HB2 -0.14 0.02 0.05 -0.04 1.64 1.53 2gqaA1 LEU 315 HB3 -0.19 -0.11 -0.01 -0.04 1.64 1.29 2gqaA1 LEU 315 HG -0.05 0.06 -0.17 -0.04 1.64 1.44 2gqaA1 LEU 315 HD13 -0.08 -0.05 -0.01 -0.04 0.93 0.75 2gqaA1 LEU 315 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.64 2gqaA1 ALA 316 H -0.05 0.37 -0.02 -0.55 8.40 8.15 2gqaA1 ALA 316 HA 0.10 0.16 0.75 -0.75 4.34 4.59 2gqaA1 ALA 316 HB3 -0.05 -0.00 -0.17 -0.04 1.41 1.14 2gqaA1 ASP 317 H -0.01 0.62 0.37 -0.55 8.40 8.83 2gqaA1 ASP 317 HA -0.05 0.17 0.85 -0.75 4.63 4.85 2gqaA1 ASP 317 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.74 2gqaA1 ASP 317 HB3 -0.05 0.03 0.05 -0.04 2.70 2.70 2gqaA1 MET 318 H -0.11 0.38 0.35 -0.55 8.47 8.55 2gqaA1 MET 318 HA -0.14 0.28 0.89 -0.75 4.52 4.79 2gqaA1 MET 318 HB2 -0.26 -0.15 -0.13 -0.04 2.15 1.58 2gqaA1 MET 318 HB3 -0.21 0.08 -0.09 -0.04 2.03 1.77 2gqaA1 MET 318 HG2 -0.13 0.16 -0.14 -0.04 2.63 2.48 2gqaA1 MET 318 HG3 -0.14 -0.11 -0.45 -0.04 2.56 1.82 2gqaA1 MET 318 HE3 -0.14 0.05 -0.26 -0.04 2.10 1.70 2gqaA1 ILE 319 H -0.17 0.75 0.33 -0.55 8.25 8.61 2gqaA1 ILE 319 HA -0.39 0.20 1.14 -0.75 4.18 4.37 2gqaA1 ILE 319 HB -0.28 -0.01 0.05 -0.04 1.89 1.61 2gqaA1 ILE 319 HG12 -0.26 0.01 -0.49 -0.04 1.49 0.70 2gqaA1 ILE 319 HG13 -0.35 -0.08 -0.06 -0.04 1.21 0.68 2gqaA1 ILE 319 HG23 -1.12 -0.01 -0.13 -0.04 0.93 -0.38 2gqaA1 ILE 319 HD13 -0.73 -0.00 -0.01 -0.04 0.88 0.09 2gqaA1 GLY 320 H -0.33 0.64 0.37 -0.55 8.43 8.57 2gqaA1 GLY 320 HA2 -0.05 0.34 0.94 -0.51 4.01 4.72 2gqaA1 GLY 320 HA3 -0.11 -0.06 0.26 -0.51 4.01 3.59 2gqaA1 PHE 321 H 0.30 0.71 0.30 -0.55 8.34 9.10 2gqaA1 PHE 321 HA 0.04 -0.03 0.84 -0.75 4.62 4.71 2gqaA1 PHE 321 HB2 -0.05 0.10 0.15 -0.04 3.15 3.32 2gqaA1 PHE 321 HB3 -0.05 -0.06 0.00 -0.04 3.06 2.91 2gqaA1 PHE 321 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.25 2gqaA1 PHE 321 HE2 -0.06 -0.04 -0.37 -0.04 7.38 6.88 2gqaA1 PHE 321 HZ -0.08 -0.02 -0.22 -0.04 7.32 6.97 2gqaA1 GLY 322 H 0.06 0.01 0.09 -0.55 8.43 8.04 2gqaA1 GLY 322 HA2 0.09 0.29 0.58 -0.51 4.01 4.47 2gqaA1 GLY 322 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.79 2gqaA1 ARG 323 H -0.06 0.04 0.14 -0.55 8.46 8.03 2gqaA1 ARG 323 HA -0.19 0.11 0.41 -0.75 4.34 3.93 2gqaA1 ARG 323 HB2 0.00 -0.03 0.15 -0.04 1.90 1.98 2gqaA1 ARG 323 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 2gqaA1 ARG 323 HG2 -0.48 0.07 0.04 -0.04 1.67 1.25 2gqaA1 ARG 323 HG3 -0.25 -0.06 0.08 -0.04 1.67 1.39 2gqaA1 ARG 323 HD2 0.16 0.04 0.02 -0.04 3.22 3.40 2gqaA1 ARG 323 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 2gqaA1 PRO 324 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2gqaA1 PRO 324 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.18 2gqaA1 PRO 324 HB3 -0.04 0.07 0.01 -0.04 2.02 2.02 2gqaA1 PRO 324 HG2 0.17 0.10 0.02 -0.04 2.03 2.27 2gqaA1 PRO 324 HG3 0.07 0.06 -0.01 -0.04 2.03 2.12 2gqaA1 PRO 324 HD2 0.12 -0.05 -0.21 -0.04 3.68 3.50 2gqaA1 PRO 324 HD3 0.06 -0.00 0.08 -0.04 3.65 3.75 2gqaA1 PHE 325 H 0.16 0.26 -0.49 -0.55 8.34 7.72 2gqaA1 PHE 325 HA -0.04 0.14 0.44 -0.75 4.62 4.41 2gqaA1 PHE 325 HB2 0.02 0.26 0.24 -0.04 3.15 3.63 2gqaA1 PHE 325 HB3 -0.02 0.01 -0.01 -0.04 3.06 3.00 2gqaA1 PHE 325 HD2 0.01 0.13 0.18 -0.04 7.28 7.56 2gqaA1 PHE 325 HE2 -0.00 0.05 -0.06 -0.04 7.38 7.33 2gqaA1 PHE 325 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.20 2gqaA1 ILE 326 H 0.04 0.24 -0.29 -0.55 8.25 7.69 2gqaA1 ILE 326 HA 0.08 0.09 0.38 -0.75 4.18 3.97 2gqaA1 ILE 326 HB -0.12 0.04 0.13 -0.04 1.89 1.90 2gqaA1 ILE 326 HG12 -0.02 0.13 -0.02 -0.04 1.49 1.54 2gqaA1 ILE 326 HG13 -0.19 -0.16 -0.01 -0.04 1.21 0.81 2gqaA1 ILE 326 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2gqaA1 ILE 326 HD13 0.03 0.01 -0.05 -0.04 0.88 0.84 2gqaA1 ALA 327 H -0.16 0.23 -0.26 -0.55 8.40 7.66 2gqaA1 ALA 327 HA -1.51 0.15 0.53 -0.75 4.34 2.75 2gqaA1 ALA 327 HB3 -0.18 -0.02 -0.35 -0.04 1.41 0.82 2gqaA1 ASN 328 H -0.06 0.31 -0.44 -0.55 8.53 7.79 2gqaA1 ASN 328 HA 0.03 0.22 0.82 -0.75 4.76 5.07 2gqaA1 ASN 328 HB2 -0.12 0.07 0.11 -0.04 2.88 2.90 2gqaA1 ASN 328 HB3 -0.05 -0.12 -0.08 -0.04 2.79 2.50 2gqaA1 ASN 328 HD21 -0.01 0.32 -0.05 -0.04 7.03 7.25 2gqaA1 ASN 328 HD22 -0.06 0.38 0.06 -0.04 7.74 8.09 2gqaA1 PRO 329 HA 0.18 0.15 0.41 -0.51 4.44 4.67 2gqaA1 PRO 329 HB2 0.08 0.13 -0.02 -0.04 2.28 2.44 2gqaA1 PRO 329 HB3 0.10 0.07 0.00 -0.04 2.02 2.15 2gqaA1 PRO 329 HG2 0.09 -0.18 -0.10 -0.04 2.03 1.80 2gqaA1 PRO 329 HG3 0.11 0.24 -0.13 -0.04 2.03 2.21 2gqaA1 PRO 329 HD2 0.10 0.19 -0.03 -0.04 3.68 3.90 2gqaA1 PRO 329 HD3 0.13 0.18 -0.25 -0.04 3.65 3.67 2gqaA1 ASP 330 H 0.07 0.10 -0.32 -0.55 8.40 7.71 2gqaA1 ASP 330 HA 0.09 0.24 0.74 -0.75 4.63 4.95 2gqaA1 ASP 330 HB2 0.07 -0.07 0.18 -0.04 2.71 2.86 2gqaA1 ASP 330 HB3 0.08 0.10 0.06 -0.04 2.70 2.90 2gqaA1 LEU 331 H -0.10 0.51 -0.50 -0.55 8.37 7.73 2gqaA1 LEU 331 HA -0.20 -0.03 0.24 -0.75 4.35 3.59 2gqaA1 LEU 331 HB2 -0.65 0.28 0.03 -0.04 1.64 1.26 2gqaA1 LEU 331 HB3 -1.36 0.07 0.03 -0.04 1.64 0.33 2gqaA1 LEU 331 HG -0.64 -0.07 -0.28 -0.04 1.64 0.61 2gqaA1 LEU 331 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.51 2gqaA1 LEU 331 HD23 -0.80 -0.01 -0.17 -0.04 0.89 -0.13 2gqaA1 PRO 332 HA 0.00 0.01 0.35 -0.51 4.44 4.29 2gqaA1 PRO 332 HB2 0.13 0.03 -0.04 -0.04 2.28 2.36 2gqaA1 PRO 332 HB3 0.23 0.08 -0.01 -0.04 2.02 2.27 2gqaA1 PRO 332 HG2 0.18 0.16 -0.42 -0.04 2.03 1.91 2gqaA1 PRO 332 HG3 0.02 -0.03 -0.09 -0.04 2.03 1.88 2gqaA1 PRO 332 HD2 0.06 0.09 -0.17 -0.04 3.68 3.62 2gqaA1 PRO 332 HD3 -0.26 0.14 0.01 -0.04 3.65 3.49 2gqaA1 GLU 333 H 0.04 0.21 -0.27 -0.55 8.60 8.03 2gqaA1 GLU 333 HA -0.02 0.06 0.39 -0.75 4.29 3.97 2gqaA1 GLU 333 HB2 0.06 0.02 0.09 -0.04 2.09 2.23 2gqaA1 GLU 333 HB3 0.08 0.10 0.10 -0.04 1.99 2.23 2gqaA1 GLU 333 HG2 0.12 -0.01 -0.02 -0.04 2.34 2.40 2gqaA1 GLU 333 HG3 0.10 -0.05 -0.13 -0.04 2.34 2.22 2gqaA1 ARG 334 H -0.02 0.50 -0.17 -0.55 8.46 8.22 2gqaA1 ARG 334 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 2gqaA1 ARG 334 HB2 -0.09 0.08 0.06 -0.04 1.90 1.91 2gqaA1 ARG 334 HB3 -0.06 0.11 -0.11 -0.04 1.80 1.70 2gqaA1 ARG 334 HG2 0.08 -0.09 -0.05 -0.04 1.67 1.57 2gqaA1 ARG 334 HG3 0.03 0.17 -0.08 -0.04 1.67 1.76 2gqaA1 ARG 334 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.02 2gqaA1 ARG 334 HD3 -0.02 0.24 -0.13 -0.04 3.22 3.27 2gqaA1 LEU 335 H -0.10 0.69 -0.08 -0.55 8.37 8.33 2gqaA1 LEU 335 HA -0.11 -0.04 0.43 -0.75 4.35 3.88 2gqaA1 LEU 335 HB2 0.02 0.16 0.11 -0.04 1.64 1.89 2gqaA1 LEU 335 HB3 -0.06 -0.09 -0.01 -0.04 1.64 1.44 2gqaA1 LEU 335 HG -0.35 0.18 -0.04 -0.04 1.64 1.39 2gqaA1 LEU 335 HD13 -0.91 -0.02 -0.13 -0.04 0.93 -0.18 2gqaA1 LEU 335 HD23 -0.26 -0.05 -0.03 -0.04 0.89 0.51 2gqaA1 ARG 336 H -0.07 0.58 -0.15 -0.55 8.46 8.27 2gqaA1 ARG 336 HA -0.19 0.02 0.40 -0.75 4.34 3.82 2gqaA1 ARG 336 HB2 -1.07 0.08 0.10 -0.04 1.90 0.97 2gqaA1 ARG 336 HB3 -0.43 0.04 0.10 -0.04 1.80 1.47 2gqaA1 ARG 336 HG2 -0.62 -0.03 -0.08 -0.04 1.67 0.89 2gqaA1 ARG 336 HG3 -0.84 -0.02 0.03 -0.04 1.67 0.80 2gqaA1 ARG 336 HD2 -0.64 -0.02 -0.01 -0.04 3.22 2.52 2gqaA1 ARG 336 HD3 -1.90 0.03 -0.02 -0.04 3.22 1.29 2gqaA1 HIS 337 H -0.27 0.42 -0.16 -0.55 8.41 7.85 2gqaA1 HIS 337 HA -0.35 0.14 0.71 -0.75 4.63 4.38 2gqaA1 HIS 337 HB2 -1.49 0.09 0.10 -0.04 3.26 1.92 2gqaA1 HIS 337 HB3 -1.33 -0.06 0.00 -0.04 3.20 1.76 2gqaA1 HIS 337 HD2 -0.33 0.18 0.05 -0.04 6.97 6.82 2gqaA1 HIS 337 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 2gqaA1 GLY 338 H -0.21 0.39 -0.21 -0.55 8.43 7.85 2gqaA1 GLY 338 HA2 -0.09 -0.03 0.30 -0.51 4.01 3.68 2gqaA1 GLY 338 HA3 -0.09 0.01 0.50 -0.51 4.01 3.92 2gqaA1 TYR 339 H -0.27 0.24 0.01 -0.55 8.29 7.72 2gqaA1 TYR 339 HA -0.28 0.08 0.44 -0.75 4.56 4.05 2gqaA1 TYR 339 HB2 -0.43 -0.09 0.05 -0.04 3.06 2.55 2gqaA1 TYR 339 HB3 -1.20 0.06 -0.02 -0.04 2.98 1.77 2gqaA1 TYR 339 HD2 -0.29 0.01 -0.14 -0.04 7.15 6.70 2gqaA1 TYR 339 HE2 -0.18 -0.01 -0.07 -0.04 6.85 6.55 2gqaA1 PRO 340 HA 0.00 0.01 0.41 -0.51 4.44 4.35 2gqaA1 PRO 340 HB2 0.06 0.05 -0.08 -0.04 2.28 2.26 2gqaA1 PRO 340 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2gqaA1 PRO 340 HG2 0.18 0.01 0.02 -0.04 2.03 2.20 2gqaA1 PRO 340 HG3 0.14 0.02 0.04 -0.04 2.03 2.19 2gqaA1 PRO 340 HD2 -0.22 0.03 0.18 -0.04 3.68 3.63 2gqaA1 PRO 340 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 2gqaA1 LEU 341 H 0.01 0.08 0.13 -0.55 8.37 8.03 2gqaA1 LEU 341 HA 0.01 0.14 0.74 -0.75 4.35 4.49 2gqaA1 LEU 341 HB2 0.01 -0.08 0.06 -0.04 1.64 1.59 2gqaA1 LEU 341 HB3 -0.01 0.12 -0.00 -0.04 1.64 1.70 2gqaA1 LEU 341 HG -0.03 -0.01 -0.01 -0.04 1.64 1.55 2gqaA1 LEU 341 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 2gqaA1 LEU 341 HD23 -0.08 0.03 -0.20 -0.04 0.89 0.60 2gqaA1 ALA 342 H 0.05 0.16 0.07 -0.55 8.40 8.12 2gqaA1 ALA 342 HA 0.07 0.02 0.46 -0.75 4.34 4.14 2gqaA1 ALA 342 HB3 0.11 0.06 0.04 -0.04 1.41 1.58 2gqaA1 GLU 343 H 0.07 0.13 0.15 -0.55 8.60 8.41 2gqaA1 GLU 343 HA 0.06 0.15 0.86 -0.75 4.29 4.60 2gqaA1 GLU 343 HB2 0.02 -0.02 0.05 -0.04 2.09 2.09 2gqaA1 GLU 343 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 2gqaA1 GLU 343 HG2 0.04 0.05 -0.13 -0.04 2.34 2.25 2gqaA1 GLU 343 HG3 0.03 0.03 -0.08 -0.04 2.34 2.28 2gqaA1 HIS 344 H 0.15 0.07 0.07 -0.55 8.41 8.16 2gqaA1 HIS 344 HA 0.12 0.17 0.46 -0.75 4.63 4.62 2gqaA1 HIS 344 HB2 0.04 0.09 -0.04 -0.04 3.26 3.31 2gqaA1 HIS 344 HB3 -0.07 0.06 0.03 -0.04 3.20 3.18 2gqaA1 HIS 344 HD2 0.10 0.06 -0.57 -0.04 6.97 6.52 2gqaA1 HIS 344 HE1 0.11 -0.04 -0.02 -0.04 7.75 7.76 2gqaA1 VAL 345 H 0.36 0.24 0.08 -0.55 8.24 8.37 2gqaA1 VAL 345 HA 0.00 0.20 0.75 -0.75 4.13 4.33 2gqaA1 VAL 345 HB 0.12 0.03 0.15 -0.04 2.12 2.37 2gqaA1 VAL 345 HG13 0.04 -0.05 -0.08 -0.04 0.97 0.83 2gqaA1 VAL 345 HG23 0.08 0.03 -0.04 -0.04 0.95 0.98 2gqaA1 PRO 346 HA 0.26 0.08 0.38 -0.51 4.44 4.65 2gqaA1 PRO 346 HB2 0.07 0.01 0.06 -0.04 2.28 2.37 2gqaA1 PRO 346 HB3 0.14 0.03 0.06 -0.04 2.02 2.21 2gqaA1 PRO 346 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2gqaA1 PRO 346 HG3 0.08 0.04 0.02 -0.04 2.03 2.13 2gqaA1 PRO 346 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 2gqaA1 PRO 346 HD3 -0.21 0.45 0.21 -0.04 3.65 4.06 2gqaA1 ALA 347 H 0.06 0.09 -0.24 -0.55 8.40 7.76 2gqaA1 ALA 347 HA 0.07 0.08 0.35 -0.75 4.34 4.08 2gqaA1 ALA 347 HB3 0.03 -0.00 0.03 -0.04 1.41 1.44 2gqaA1 THR 348 H 0.07 0.34 -0.41 -0.55 8.28 7.73 2gqaA1 THR 348 HA 0.02 0.30 0.96 -0.75 4.39 4.91 2gqaA1 THR 348 HB 0.01 0.20 0.16 -0.04 4.32 4.65 2gqaA1 THR 348 HG23 -0.00 -0.06 -0.21 -0.04 1.22 0.91 2gqaA1 LEU 349 H -0.02 0.33 -0.15 -0.55 8.37 7.98 2gqaA1 LEU 349 HA -0.14 0.09 0.46 -0.75 4.35 4.01 2gqaA1 LEU 349 HB2 -0.53 0.03 0.14 -0.04 1.64 1.23 2gqaA1 LEU 349 HB3 -0.90 -0.03 -0.00 -0.04 1.64 0.67 2gqaA1 LEU 349 HG 0.13 0.03 0.03 -0.04 1.64 1.79 2gqaA1 LEU 349 HD13 0.28 -0.03 0.01 -0.04 0.93 1.14 2gqaA1 LEU 349 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.72 2gqaA1 PHE 350 H -0.05 0.09 -0.15 -0.55 8.34 7.67 2gqaA1 PHE 350 HA 0.14 0.35 0.87 -0.75 4.62 5.23 2gqaA1 PHE 350 HB2 -0.20 -0.05 -0.05 -0.04 3.15 2.81 2gqaA1 PHE 350 HB3 -0.03 -0.06 -0.15 -0.04 3.06 2.78 2gqaA1 PHE 350 HD2 0.21 -0.01 -0.22 -0.04 7.28 7.22 2gqaA1 PHE 350 HE2 0.19 0.00 -0.06 -0.04 7.38 7.47 2gqaA1 PHE 350 HZ 0.51 -0.08 -0.05 -0.04 7.32 7.67 2gqaA1 GLY 351 H 0.33 0.34 0.12 -0.55 8.43 8.68 2gqaA1 GLY 351 HA2 0.08 0.20 0.43 -0.51 4.01 4.22 2gqaA1 GLY 351 HA3 0.14 -0.06 0.47 -0.51 4.01 4.06 2gqaA1 GLY 352 H -0.33 -0.00 0.19 -0.55 8.43 7.74 2gqaA1 GLY 352 HA2 -0.15 -0.08 0.38 -0.51 4.01 3.65 2gqaA1 GLY 352 HA3 -0.08 0.16 0.58 -0.51 4.01 4.16 2gqaA1 GLY 353 H -0.07 0.06 0.08 -0.55 8.43 7.95 2gqaA1 GLY 353 HA2 -0.08 0.26 0.88 -0.51 4.01 4.55 2gqaA1 GLY 353 HA3 -0.07 -0.13 0.38 -0.51 4.01 3.68 2gqaA1 GLU 354 H -0.04 0.10 0.14 -0.55 8.60 8.26 2gqaA1 GLU 354 HA -0.04 0.12 0.37 -0.75 4.29 3.99 2gqaA1 GLU 354 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.12 2gqaA1 GLU 354 HB3 -0.01 0.01 0.02 -0.04 1.99 1.96 2gqaA1 GLU 354 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2gqaA1 GLU 354 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 2gqaA1 LYS 355 H -0.05 0.00 -0.20 -0.55 8.42 7.63 2gqaA1 LYS 355 HA -0.08 -0.01 0.49 -0.75 4.32 3.98 2gqaA1 LYS 355 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.85 2gqaA1 LYS 355 HB3 -0.06 0.07 -0.02 -0.04 1.79 1.74 2gqaA1 LYS 355 HG2 -0.05 0.05 0.02 -0.04 1.46 1.44 2gqaA1 LYS 355 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.31 2gqaA1 LYS 355 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 2gqaA1 LYS 355 HD3 -0.04 0.04 -0.00 -0.04 1.68 1.64 2gqaA1 LYS 355 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 2gqaA1 LYS 355 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2gqaA1 GLY 356 H -0.18 0.07 0.18 -0.55 8.43 7.96 2gqaA1 GLY 356 HA2 -0.26 -0.03 0.28 -0.51 4.01 3.49 2gqaA1 GLY 356 HA3 -0.02 0.16 0.54 -0.51 4.01 4.18 2gqaA1 LEU 357 H -0.02 0.18 -0.23 -0.55 8.37 7.75 2gqaA1 LEU 357 HA 0.04 0.29 0.94 -0.75 4.35 4.87 2gqaA1 LEU 357 HB2 -0.10 0.22 -0.17 -0.04 1.64 1.55 2gqaA1 LEU 357 HB3 -0.05 -0.16 0.11 -0.04 1.64 1.49 2gqaA1 LEU 357 HG -0.18 -0.00 -0.24 -0.04 1.64 1.18 2gqaA1 LEU 357 HD13 -0.77 0.02 -0.02 -0.04 0.93 0.12 2gqaA1 LEU 357 HD23 -0.15 -0.04 -0.22 -0.04 0.89 0.44 2gqaA1 THR 358 H 0.02 0.40 0.28 -0.55 8.28 8.43 2gqaA1 THR 358 HA 0.16 0.36 0.94 -0.75 4.39 5.10 2gqaA1 THR 358 HB 0.05 0.03 0.13 -0.04 4.32 4.49 2gqaA1 THR 358 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 2gqaA1 ASP 359 H -0.01 0.01 -0.04 -0.55 8.40 7.81 2gqaA1 ASP 359 HA 0.01 0.34 1.01 -0.75 4.63 5.23 2gqaA1 ASP 359 HB2 -0.06 0.03 0.16 -0.04 2.71 2.80 2gqaA1 ASP 359 HB3 -0.03 -0.03 -0.05 -0.04 2.70 2.55 2gqaA1 TYR 360 H 0.21 0.19 -0.34 -0.55 8.29 7.80 2gqaA1 TYR 360 HA 0.04 0.05 0.62 -0.75 4.56 4.52 2gqaA1 TYR 360 HB2 0.08 0.06 0.00 -0.04 3.06 3.15 2gqaA1 TYR 360 HB3 0.07 0.25 -0.07 -0.04 2.98 3.19 2gqaA1 TYR 360 HD2 0.07 0.09 -0.09 -0.04 7.15 7.18 2gqaA1 TYR 360 HE2 0.06 0.22 -0.10 -0.04 6.85 7.00 2gqaA1 PRO 361 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2gqaA1 PRO 361 HB2 0.02 0.16 0.05 -0.04 2.28 2.46 2gqaA1 PRO 361 HB3 0.02 -0.04 0.06 -0.04 2.02 2.03 2gqaA1 PRO 361 HG2 0.06 0.03 0.00 -0.04 2.03 2.09 2gqaA1 PRO 361 HG3 0.02 -0.03 0.06 -0.04 2.03 2.04 2gqaA1 PRO 361 HD2 0.13 0.04 0.24 -0.04 3.68 4.05 2gqaA1 PRO 361 HD3 0.03 0.23 0.24 -0.04 3.65 4.10 2gqaA1 THR 362 H 0.04 0.06 0.13 -0.55 8.28 7.96 2gqaA1 THR 362 HA 0.08 0.03 0.57 -0.75 4.39 4.32 2gqaA1 THR 362 HB 0.06 -0.02 0.10 -0.04 4.32 4.42 2gqaA1 THR 362 HG23 0.06 0.01 0.03 -0.04 1.22 1.27 2gqaA1 TYR 363 H 0.16 0.06 0.10 -0.55 8.29 8.06 2gqaA1 TYR 363 HA -0.06 0.09 0.35 -0.75 4.56 4.19 2gqaA1 TYR 363 HB2 -0.03 0.04 0.06 -0.04 3.06 3.09 2gqaA1 TYR 363 HB3 -0.13 -0.03 0.05 -0.04 2.98 2.83 2gqaA1 TYR 363 HD2 -0.46 0.03 -0.11 -0.04 7.15 6.57 2gqaA1 TYR 363 HE2 -0.50 -0.00 -0.08 -0.04 6.85 6.24 2gqaA1 GLN 364 H -0.70 0.25 0.08 -0.55 8.47 7.56 2gqaA1 GLN 364 HA -0.38 0.09 0.73 -0.75 4.36 4.05 2gqaA1 GLN 364 HB2 -0.16 0.10 -0.13 -0.04 2.15 1.92 2gqaA1 GLN 364 HB3 -0.21 0.02 0.10 -0.04 2.02 1.89 2gqaA1 GLN 364 HG2 -0.18 -0.05 -0.22 -0.04 2.40 1.91 2gqaA1 GLN 364 HG3 -0.16 -0.03 -0.02 -0.04 2.39 2.14 2gqaA1 GLN 364 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 2gqaA1 GLN 364 HE22 -0.08 -0.02 -0.03 -0.04 7.69 7.52 2gqaA1 ALA 365 H -0.45 0.17 -0.03 -0.55 8.40 7.55 2gqaA1 ALA 365 HA -0.40 0.12 0.25 -0.75 4.34 3.56 2gqaA1 ALA 365 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32