============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 14 1.000 22.149 15.022 1.867 -99.200 -91.000 TRP 22 1.040 21.599 23.202 3.205 -99.200 -91.000 TRP6 22 1.020 21.880 20.925 2.627 -99.200 -91.000 PHE 35 1.000 17.822 17.981 4.794 -99.200 -91.000 TYR 41 0.840 17.283 24.821 16.430 -99.200 -91.000 TRP 44 1.040 15.510 24.709 5.355 -99.200 -91.000 TRP6 44 1.020 16.692 22.727 5.867 -99.200 -91.000 TYR 57 0.840 24.943 23.168 11.086 -99.200 -91.000 HIS 60 0.900 26.781 25.737 16.286 -99.200 -91.000 HIS 65 0.900 22.325 21.047 19.655 -99.200 -91.000 PHE 66 1.000 28.973 15.426 21.048 -99.200 -91.000 HIS 71 0.900 19.612 11.728 11.518 -99.200 -91.000 PHE 76 1.000 35.946 1.319 8.853 -99.200 -91.000 TYR 77 0.840 35.830 -8.743 5.002 -99.200 -91.000 HIS 87 0.900 33.778 -11.886 24.436 -99.200 -91.000 HIS 92 0.900 32.753 -0.537 22.488 -99.200 -91.000 HIS 94 0.900 23.669 2.537 21.393 -99.200 -91.000 PHE 95 1.000 30.245 0.593 16.898 -99.200 -91.000 TYR 97 0.840 29.423 -5.510 16.585 -99.200 -91.000 TYR 104 0.840 35.541 -20.487 7.179 -99.200 -91.000 HIS 119 0.900 59.358 -22.324 16.151 -99.200 -91.000 TYR 132 0.840 38.612 -28.473 14.465 -99.200 -91.000 TYR 168 0.840 29.889 10.221 10.025 -99.200 -91.000 TRP 171 1.040 32.006 3.846 12.956 -99.200 -91.000 TRP6 171 1.020 33.352 1.925 13.292 -99.200 -91.000 HIS 173 0.900 31.153 5.466 24.128 -99.200 -91.000 PHE 174 1.000 36.110 0.530 18.334 -99.200 -91.000 HIS 181 0.900 43.486 4.163 31.680 -99.200 -91.000 PHE 205 1.000 34.744 10.116 12.861 -99.200 -91.000 PHE 208 1.000 38.214 10.913 18.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gq2D1 THR 4 HA -0.00 0.07 0.29 -0.75 4.39 3.99 2gq2D1 THR 4 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 2gq2D1 THR 4 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 2gq2D1 ALA 5 H -0.01 0.37 0.22 -0.55 8.40 8.43 2gq2D1 ALA 5 HA -0.01 0.22 0.89 -0.75 4.34 4.69 2gq2D1 ALA 5 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.23 2gq2D1 PRO 6 HA -0.02 0.09 0.70 -0.51 4.44 4.71 2gq2D1 PRO 6 HB2 -0.02 0.12 0.01 -0.04 2.28 2.35 2gq2D1 PRO 6 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 2gq2D1 PRO 6 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.96 2gq2D1 PRO 6 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 2gq2D1 PRO 6 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 2gq2D1 PRO 6 HD3 -0.01 0.19 0.09 -0.04 3.65 3.88 2gq2D1 LEU 7 H -0.03 0.05 0.21 -0.55 8.37 8.05 2gq2D1 LEU 7 HA -0.04 0.24 0.63 -0.75 4.35 4.43 2gq2D1 LEU 7 HB2 -0.03 0.03 0.17 -0.04 1.64 1.76 2gq2D1 LEU 7 HB3 -0.03 -0.07 0.15 -0.04 1.64 1.64 2gq2D1 LEU 7 HG -0.05 -0.05 -0.34 -0.04 1.64 1.15 2gq2D1 LEU 7 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 2gq2D1 LEU 7 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 2gq2D1 ARG 8 H -0.07 0.67 0.28 -0.55 8.46 8.79 2gq2D1 ARG 8 HA -0.04 0.10 0.58 -0.75 4.34 4.23 2gq2D1 ARG 8 HB2 -0.03 0.09 -0.13 -0.04 1.90 1.79 2gq2D1 ARG 8 HB3 -0.06 -0.09 0.05 -0.04 1.80 1.67 2gq2D1 ARG 8 HG2 -0.00 -0.05 -0.24 -0.04 1.67 1.34 2gq2D1 ARG 8 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.59 2gq2D1 ARG 8 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 2gq2D1 ARG 8 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 2gq2D1 VAL 9 H -0.04 0.23 0.07 -0.55 8.24 7.96 2gq2D1 VAL 9 HA -0.03 0.21 0.94 -0.75 4.13 4.50 2gq2D1 VAL 9 HB -0.12 -0.00 0.07 -0.04 2.12 2.02 2gq2D1 VAL 9 HG13 -0.37 -0.01 -0.21 -0.04 0.97 0.34 2gq2D1 VAL 9 HG23 -0.14 -0.00 -0.17 -0.04 0.95 0.59 2gq2D1 GLN 10 H 0.14 0.76 0.29 -0.55 8.47 9.10 2gq2D1 GLN 10 HA 0.12 0.16 0.95 -0.75 4.36 4.83 2gq2D1 GLN 10 HB2 0.20 -0.08 0.07 -0.04 2.15 2.29 2gq2D1 GLN 10 HB3 0.11 0.04 0.03 -0.04 2.02 2.16 2gq2D1 GLN 10 HG2 0.07 -0.00 -0.28 -0.04 2.40 2.15 2gq2D1 GLN 10 HG3 0.10 0.10 -0.09 -0.04 2.39 2.46 2gq2D1 GLN 10 HE21 0.16 -0.01 -0.06 -0.04 6.97 7.02 2gq2D1 GLN 10 HE22 0.16 0.00 -0.10 -0.04 7.69 7.71 2gq2D1 LEU 11 H 0.10 0.18 0.13 -0.55 8.37 8.23 2gq2D1 LEU 11 HA -0.34 0.14 0.75 -0.75 4.35 4.14 2gq2D1 LEU 11 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 2gq2D1 LEU 11 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 2gq2D1 LEU 11 HG -0.64 0.07 0.07 -0.04 1.64 1.09 2gq2D1 LEU 11 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 2gq2D1 LEU 11 HD23 -0.12 -0.02 -0.23 -0.04 0.89 0.48 2gq2D1 ILE 12 H -0.13 0.65 0.44 -0.55 8.25 8.66 2gq2D1 ILE 12 HA -0.01 0.22 0.98 -0.75 4.18 4.61 2gq2D1 ILE 12 HB -0.00 -0.02 0.05 -0.04 1.89 1.87 2gq2D1 ILE 12 HG12 0.07 -0.03 -0.31 -0.04 1.49 1.17 2gq2D1 ILE 12 HG13 0.01 0.02 -0.28 -0.04 1.21 0.91 2gq2D1 ILE 12 HG23 0.08 0.03 -0.20 -0.04 0.93 0.80 2gq2D1 ILE 12 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 2gq2D1 ALA 13 H -0.11 0.33 0.30 -0.55 8.40 8.38 2gq2D1 ALA 13 HA -0.02 0.15 0.63 -0.75 4.34 4.35 2gq2D1 ALA 13 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2gq2D1 LYS 14 H 0.00 0.31 0.21 -0.55 8.42 8.39 2gq2D1 LYS 14 HA 0.03 0.31 0.68 -0.75 4.32 4.59 2gq2D1 LYS 14 HB2 0.06 -0.09 0.25 -0.04 1.87 2.05 2gq2D1 LYS 14 HB3 -0.02 0.08 0.05 -0.04 1.79 1.86 2gq2D1 LYS 14 HG2 -0.00 -0.05 -0.10 -0.04 1.46 1.27 2gq2D1 LYS 14 HG3 0.03 0.06 -0.15 -0.04 1.46 1.36 2gq2D1 LYS 14 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 2gq2D1 LYS 14 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.60 2gq2D1 LYS 14 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2gq2D1 LYS 14 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2gq2D1 THR 15 H 0.06 0.13 0.27 -0.55 8.28 8.19 2gq2D1 THR 15 HA 0.05 0.11 0.48 -0.75 4.39 4.27 2gq2D1 THR 15 HB 0.06 -0.17 0.13 -0.04 4.32 4.30 2gq2D1 THR 15 HG23 0.08 0.02 -0.22 -0.04 1.22 1.07 2gq2D1 ASP 16 H 0.05 0.23 0.21 -0.55 8.40 8.34 2gq2D1 ASP 16 HA 0.08 0.06 0.87 -0.75 4.63 4.89 2gq2D1 ASP 16 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 2gq2D1 ASP 16 HB3 0.02 0.01 0.21 -0.04 2.70 2.90 2gq2D1 PHE 17 H 0.19 0.07 0.16 -0.55 8.34 8.21 2gq2D1 PHE 17 HA -0.01 0.18 0.67 -0.75 4.62 4.70 2gq2D1 PHE 17 HB2 0.04 0.05 -0.09 -0.04 3.15 3.11 2gq2D1 PHE 17 HB3 0.04 -0.15 0.14 -0.04 3.06 3.05 2gq2D1 PHE 17 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 2gq2D1 PHE 17 HE2 0.03 0.05 -0.11 -0.04 7.38 7.31 2gq2D1 PHE 17 HZ -0.23 0.06 -0.12 -0.04 7.32 6.99 2gq2D1 LEU 18 H -0.60 0.22 0.05 -0.55 8.37 7.50 2gq2D1 LEU 18 HA -0.31 0.15 0.89 -0.75 4.35 4.32 2gq2D1 LEU 18 HB2 -0.26 -0.01 0.16 -0.04 1.64 1.49 2gq2D1 LEU 18 HB3 -0.21 0.06 0.05 -0.04 1.64 1.50 2gq2D1 LEU 18 HG -0.12 -0.04 -0.31 -0.04 1.64 1.13 2gq2D1 LEU 18 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.79 2gq2D1 LEU 18 HD23 -0.08 0.02 -0.06 -0.04 0.89 0.73 2gq2D1 ALA 19 H -0.46 0.12 -0.00 -0.55 8.40 7.51 2gq2D1 ALA 19 HA -0.56 0.06 0.36 -0.75 4.34 3.45 2gq2D1 ALA 19 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 2gq2D1 PRO 20 HA -0.13 0.16 0.65 -0.51 4.44 4.61 2gq2D1 PRO 20 HB2 -0.08 -0.09 0.04 -0.04 2.28 2.11 2gq2D1 PRO 20 HB3 -0.13 0.05 0.12 -0.04 2.02 2.02 2gq2D1 PRO 20 HG2 -0.02 0.01 0.12 -0.04 2.03 2.10 2gq2D1 PRO 20 HG3 -0.27 0.05 0.09 -0.04 2.03 1.86 2gq2D1 PRO 20 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 2gq2D1 PRO 20 HD3 -0.61 0.11 0.20 -0.04 3.65 3.31 2gq2D1 PRO 21 HA -0.03 0.14 0.27 -0.51 4.44 4.31 2gq2D1 PRO 21 HB2 -0.04 0.00 -0.01 -0.04 2.28 2.19 2gq2D1 PRO 21 HB3 -0.04 0.02 0.09 -0.04 2.02 2.06 2gq2D1 PRO 21 HG2 -0.05 0.00 0.09 -0.04 2.03 2.03 2gq2D1 PRO 21 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 2gq2D1 PRO 21 HD2 -0.06 0.02 0.20 -0.04 3.68 3.80 2gq2D1 PRO 21 HD3 -0.09 0.23 0.33 -0.04 3.65 4.08 2gq2D1 ASP 22 H -0.05 0.05 -0.28 -0.55 8.40 7.57 2gq2D1 ASP 22 HA -0.04 0.12 0.49 -0.75 4.63 4.46 2gq2D1 ASP 22 HB2 -0.05 -0.01 -0.00 -0.04 2.71 2.60 2gq2D1 ASP 22 HB3 -0.04 0.01 0.09 -0.04 2.70 2.73 2gq2D1 VAL 23 H -0.08 0.39 -0.36 -0.55 8.24 7.64 2gq2D1 VAL 23 HA -0.29 0.15 0.82 -0.75 4.13 4.05 2gq2D1 VAL 23 HB -0.12 0.14 0.13 -0.04 2.12 2.23 2gq2D1 VAL 23 HG13 -1.41 -0.02 -0.17 -0.04 0.97 -0.67 2gq2D1 VAL 23 HG23 -0.23 -0.04 -0.04 -0.04 0.95 0.60 2gq2D1 PRO 24 HA 0.04 0.12 0.37 -0.51 4.44 4.45 2gq2D1 PRO 24 HB2 0.12 -0.02 0.16 -0.04 2.28 2.50 2gq2D1 PRO 24 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 2gq2D1 PRO 24 HG2 0.20 -0.04 0.05 -0.04 2.03 2.21 2gq2D1 PRO 24 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 2gq2D1 PRO 24 HD2 -0.50 0.05 0.13 -0.04 3.68 3.31 2gq2D1 PRO 24 HD3 -0.12 0.23 0.21 -0.04 3.65 3.94 2gq2D1 TRP 25 H 0.18 0.65 0.13 -0.55 7.97 8.38 2gq2D1 TRP 25 HA 0.10 0.12 0.73 -0.75 4.62 4.83 2gq2D1 TRP 25 HB2 0.33 0.11 -0.23 -0.04 3.23 3.39 2gq2D1 TRP 25 HB3 -0.03 -0.08 -0.24 -0.04 3.23 2.84 2gq2D1 TRP 25 HD1 0.20 0.23 0.02 -0.04 7.22 7.63 2gq2D1 TRP 25 HE1 0.05 -0.05 -0.14 -0.04 10.20 10.02 2gq2D1 TRP 25 HE3 0.17 0.06 -0.14 -0.04 7.59 7.64 2gq2D1 TRP 25 HZ2 0.08 -0.06 -0.17 -0.04 7.44 7.25 2gq2D1 TRP 25 HZ3 0.45 -0.07 -0.08 -0.04 7.13 7.38 2gq2D1 TRP 25 HH2 0.10 -0.05 -0.14 -0.04 7.19 7.06 2gq2D1 THR 26 H -0.41 0.25 0.20 -0.55 8.28 7.77 2gq2D1 THR 26 HA -0.69 0.17 0.73 -0.75 4.39 3.85 2gq2D1 THR 26 HB -0.28 -0.02 -0.13 -0.04 4.32 3.85 2gq2D1 THR 26 HG23 -0.19 0.01 0.09 -0.04 1.22 1.09 2gq2D1 THR 27 H -0.56 0.26 0.21 -0.55 8.28 7.63 2gq2D1 THR 27 HA -0.27 0.18 0.37 -0.75 4.39 3.91 2gq2D1 THR 27 HB -0.15 -0.00 0.01 -0.04 4.32 4.13 2gq2D1 THR 27 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 2gq2D1 ASP 28 H -0.05 0.14 0.12 -0.55 8.40 8.06 2gq2D1 ASP 28 HA -0.04 0.16 0.54 -0.75 4.63 4.54 2gq2D1 ASP 28 HB2 0.00 0.04 0.25 -0.04 2.71 2.96 2gq2D1 ASP 28 HB3 -0.02 0.07 0.15 -0.04 2.70 2.87 2gq2D1 ALA 29 H -0.02 0.42 -0.61 -0.55 8.40 7.64 2gq2D1 ALA 29 HA 0.04 0.15 0.64 -0.75 4.34 4.42 2gq2D1 ALA 29 HB3 0.07 0.00 -0.08 -0.04 1.41 1.36 2gq2D1 ASP 30 H 0.07 0.20 0.15 -0.55 8.40 8.27 2gq2D1 ASP 30 HA 0.14 0.16 0.44 -0.75 4.63 4.62 2gq2D1 ASP 30 HB2 0.14 -0.07 0.29 -0.04 2.71 3.03 2gq2D1 ASP 30 HB3 0.09 0.12 0.03 -0.04 2.70 2.89 2gq2D1 GLY 31 H 0.18 0.12 0.21 -0.55 8.43 8.40 2gq2D1 GLY 31 HA2 0.15 0.10 0.37 -0.51 4.01 4.11 2gq2D1 GLY 31 HA3 0.11 0.11 0.50 -0.51 4.01 4.22 2gq2D1 GLY 32 H 0.13 0.20 0.25 -0.55 8.43 8.46 2gq2D1 GLY 32 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.79 2gq2D1 GLY 32 HA3 0.09 0.08 0.37 -0.51 4.01 4.04 2gq2D1 PRO 33 HA 0.22 0.06 0.46 -0.51 4.44 4.67 2gq2D1 PRO 33 HB2 0.12 0.03 0.02 -0.04 2.28 2.41 2gq2D1 PRO 33 HB3 0.16 -0.02 0.04 -0.04 2.02 2.16 2gq2D1 PRO 33 HG2 0.15 0.17 0.16 -0.04 2.03 2.46 2gq2D1 PRO 33 HG3 0.24 -0.01 0.10 -0.04 2.03 2.31 2gq2D1 PRO 33 HD2 0.15 0.31 0.12 -0.04 3.68 4.22 2gq2D1 PRO 33 HD3 0.31 0.04 0.18 -0.04 3.65 4.14 2gq2D1 ALA 34 H 0.02 0.40 -0.46 -0.55 8.40 7.82 2gq2D1 ALA 34 HA 0.07 0.03 0.37 -0.75 4.34 4.06 2gq2D1 ALA 34 HB3 -0.10 0.03 -0.26 -0.04 1.41 1.03 2gq2D1 LEU 35 H -0.37 0.47 -0.18 -0.55 8.37 7.75 2gq2D1 LEU 35 HA -0.66 0.02 0.36 -0.75 4.35 3.32 2gq2D1 LEU 35 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2gq2D1 LEU 35 HB3 -0.06 0.10 0.06 -0.04 1.64 1.69 2gq2D1 LEU 35 HG 0.05 -0.00 -0.33 -0.04 1.64 1.32 2gq2D1 LEU 35 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.99 2gq2D1 LEU 35 HD23 0.09 -0.00 -0.17 -0.04 0.89 0.77 2gq2D1 VAL 36 H -0.00 0.66 -0.13 -0.55 8.24 8.22 2gq2D1 VAL 36 HA 0.12 0.08 0.45 -0.75 4.13 4.02 2gq2D1 VAL 36 HB 0.16 0.08 0.13 -0.04 2.12 2.44 2gq2D1 VAL 36 HG13 0.19 -0.01 -0.22 -0.04 0.97 0.90 2gq2D1 VAL 36 HG23 0.10 0.05 0.06 -0.04 0.95 1.12 2gq2D1 GLU 37 H 0.08 0.41 -0.30 -0.55 8.60 8.25 2gq2D1 GLU 37 HA 0.14 0.03 0.34 -0.75 4.29 4.05 2gq2D1 GLU 37 HB2 0.18 -0.01 0.07 -0.04 2.09 2.29 2gq2D1 GLU 37 HB3 0.23 0.07 0.09 -0.04 1.99 2.34 2gq2D1 GLU 37 HG2 -0.14 0.01 -0.35 -0.04 2.34 1.81 2gq2D1 GLU 37 HG3 -0.51 -0.00 -0.02 -0.04 2.34 1.76 2gq2D1 PHE 38 H 0.00 0.57 -0.12 -0.55 8.34 8.24 2gq2D1 PHE 38 HA -0.62 0.03 0.42 -0.75 4.62 3.70 2gq2D1 PHE 38 HB2 -0.45 0.01 0.04 -0.04 3.15 2.71 2gq2D1 PHE 38 HB3 -0.18 0.09 0.10 -0.04 3.06 3.03 2gq2D1 PHE 38 HD2 -0.59 0.03 -0.18 -0.04 7.28 6.49 2gq2D1 PHE 38 HE2 -0.27 0.01 -0.04 -0.04 7.38 7.04 2gq2D1 PHE 38 HZ -0.17 -0.01 -0.01 -0.04 7.32 7.09 2gq2D1 ALA 39 H 0.07 0.60 -0.18 -0.55 8.40 8.34 2gq2D1 ALA 39 HA -0.06 0.01 0.47 -0.75 4.34 4.00 2gq2D1 ALA 39 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 2gq2D1 GLY 40 H 0.06 0.56 -0.06 -0.55 8.43 8.45 2gq2D1 GLY 40 HA2 0.08 -0.01 0.45 -0.51 4.01 4.02 2gq2D1 GLY 40 HA3 0.27 0.07 0.31 -0.51 4.01 4.16 2gq2D1 ARG 41 H -0.28 0.60 -0.19 -0.55 8.46 8.04 2gq2D1 ARG 41 HA -0.28 0.02 0.46 -0.75 4.34 3.78 2gq2D1 ARG 41 HB2 -0.68 0.11 0.05 -0.04 1.90 1.33 2gq2D1 ARG 41 HB3 -1.01 -0.12 -0.15 -0.04 1.80 0.48 2gq2D1 ARG 41 HG2 -0.48 -0.06 -0.04 -0.04 1.67 1.06 2gq2D1 ARG 41 HG3 -0.79 0.16 0.01 -0.04 1.67 1.01 2gq2D1 ARG 41 HD2 -0.35 -0.06 -0.16 -0.04 3.22 2.61 2gq2D1 ARG 41 HD3 -0.21 0.15 -0.23 -0.04 3.22 2.90 2gq2D1 ALA 42 H -0.46 0.50 -0.28 -0.55 8.40 7.61 2gq2D1 ALA 42 HA -0.56 -0.03 0.53 -0.75 4.34 3.53 2gq2D1 ALA 42 HB3 -0.19 0.04 0.12 -0.04 1.41 1.34 2gq2D1 CYS 43 H -0.23 0.38 -0.29 -0.55 8.50 7.81 2gq2D1 CYS 43 HA -0.31 0.01 0.41 -0.75 4.58 3.95 2gq2D1 CYS 43 HB2 -0.22 0.16 0.09 -0.04 2.97 2.95 2gq2D1 CYS 43 HB3 -0.66 -0.06 0.04 -0.04 2.97 2.24 2gq2D1 TYR 44 H -0.23 0.24 -0.31 -0.55 8.29 7.44 2gq2D1 TYR 44 HA -0.15 0.19 0.84 -0.75 4.56 4.68 2gq2D1 TYR 44 HB2 -0.18 0.00 0.03 -0.04 3.06 2.87 2gq2D1 TYR 44 HB3 -0.13 -0.03 0.11 -0.04 2.98 2.89 2gq2D1 TYR 44 HD2 -0.07 0.05 -0.02 -0.04 7.15 7.07 2gq2D1 TYR 44 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 2gq2D1 GLN 45 H -0.48 0.23 -0.14 -0.55 8.47 7.53 2gq2D1 GLN 45 HA -1.31 0.01 0.33 -0.75 4.36 2.64 2gq2D1 GLN 45 HB2 -0.16 0.13 0.12 -0.04 2.15 2.20 2gq2D1 GLN 45 HB3 -0.11 -0.09 0.23 -0.04 2.02 2.01 2gq2D1 GLN 45 HG2 -0.14 0.09 -0.16 -0.04 2.40 2.15 2gq2D1 GLN 45 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.27 2gq2D1 GLN 45 HE21 0.23 -0.11 0.08 -0.04 6.97 7.12 2gq2D1 GLN 45 HE22 -0.08 0.55 0.18 -0.04 7.69 8.30 2gq2D1 SER 46 H -0.85 0.36 -0.08 -0.55 8.46 7.35 2gq2D1 SER 46 HA -0.23 0.13 0.51 -0.75 4.49 4.14 2gq2D1 SER 46 HB2 -0.11 -0.00 0.15 -0.04 3.95 3.95 2gq2D1 SER 46 HB3 -0.15 -0.02 -0.01 -0.04 3.93 3.71 2gq2D1 TRP 47 H -0.47 0.29 -0.46 -0.55 7.97 6.78 2gq2D1 TRP 47 HA 0.02 -0.02 0.11 -0.75 4.62 3.97 2gq2D1 TRP 47 HB2 0.05 -0.04 0.03 -0.04 3.23 3.23 2gq2D1 TRP 47 HB3 0.15 0.08 -0.26 -0.04 3.23 3.16 2gq2D1 TRP 47 HD1 -0.01 0.03 0.02 -0.04 7.22 7.22 2gq2D1 TRP 47 HE1 -0.09 0.01 0.02 -0.04 10.20 10.10 2gq2D1 TRP 47 HE3 -0.51 0.05 -0.20 -0.04 7.59 6.89 2gq2D1 TRP 47 HZ2 -0.35 0.01 0.00 -0.04 7.44 7.07 2gq2D1 TRP 47 HZ3 -1.38 -0.01 -0.09 -0.04 7.13 5.61 2gq2D1 TRP 47 HH2 -1.50 0.08 -0.04 -0.04 7.19 5.69 2gq2D1 SER 48 H 0.22 0.00 0.01 -0.55 8.46 8.15 2gq2D1 SER 48 HA 0.17 0.06 0.64 -0.75 4.49 4.60 2gq2D1 SER 48 HB2 0.09 -0.03 0.04 -0.04 3.95 4.00 2gq2D1 SER 48 HB3 0.12 -0.01 0.11 -0.04 3.93 4.11 2gq2D1 LYS 49 H 0.10 0.09 0.01 -0.55 8.42 8.07 2gq2D1 LYS 49 HA 0.08 0.35 0.85 -0.75 4.32 4.85 2gq2D1 LYS 49 HB2 0.08 -0.07 0.20 -0.04 1.87 2.04 2gq2D1 LYS 49 HB3 0.10 -0.01 0.02 -0.04 1.79 1.86 2gq2D1 LYS 49 HG2 0.23 0.04 -0.07 -0.04 1.46 1.62 2gq2D1 LYS 49 HG3 0.24 0.11 -0.19 -0.04 1.46 1.58 2gq2D1 LYS 49 HD2 0.08 -0.08 0.10 -0.04 1.69 1.74 2gq2D1 LYS 49 HD3 0.09 0.04 0.11 -0.04 1.68 1.87 2gq2D1 LYS 49 HE2 0.19 -0.09 0.03 -0.04 2.99 3.07 2gq2D1 LYS 49 HE3 0.10 0.06 0.12 -0.04 2.99 3.23 2gq2D1 PRO 50 HA 0.02 0.05 0.13 -0.51 4.44 4.13 2gq2D1 PRO 50 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 2gq2D1 PRO 50 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 2gq2D1 PRO 50 HG2 -0.02 -0.03 0.03 -0.04 2.03 1.97 2gq2D1 PRO 50 HG3 -0.01 0.06 0.01 -0.04 2.03 2.04 2gq2D1 PRO 50 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2gq2D1 PRO 50 HD3 0.02 0.41 -0.15 -0.04 3.65 3.89 2gq2D1 ASN 51 H 0.00 0.16 -0.19 -0.55 8.53 7.95 2gq2D1 ASN 51 HA -0.02 0.16 0.63 -0.75 4.76 4.78 2gq2D1 ASN 51 HB2 -0.06 0.06 0.03 -0.04 2.88 2.86 2gq2D1 ASN 51 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 2gq2D1 ASN 51 HD21 -0.13 0.02 -0.05 -0.04 7.03 6.83 2gq2D1 ASN 51 HD22 -0.16 0.07 -0.04 -0.04 7.74 7.56 2gq2D1 PRO 52 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2gq2D1 PRO 52 HB2 0.00 0.01 -0.00 -0.04 2.28 2.24 2gq2D1 PRO 52 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2gq2D1 PRO 52 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2gq2D1 PRO 52 HG3 0.00 0.12 0.12 -0.04 2.03 2.22 2gq2D1 PRO 52 HD2 -0.01 0.02 0.23 -0.04 3.68 3.87 2gq2D1 PRO 52 HD3 -0.01 0.37 0.41 -0.04 3.65 4.38 2gq2D1 LYS 53 H -0.01 0.15 -0.16 -0.55 8.42 7.84 2gq2D1 LYS 53 HA 0.01 0.09 0.41 -0.75 4.32 4.08 2gq2D1 THR 54 H 0.01 0.28 -0.52 -0.55 8.28 7.51 2gq2D1 THR 54 HA 0.08 0.06 0.49 -0.75 4.39 4.27 2gq2D1 THR 54 HB 0.20 0.00 0.06 -0.04 4.32 4.55 2gq2D1 THR 54 HG23 -0.25 0.03 -0.24 -0.04 1.22 0.71 2gq2D1 ALA 55 H 0.05 0.23 -0.27 -0.55 8.40 7.87 2gq2D1 ALA 55 HA 0.10 0.15 0.50 -0.75 4.34 4.33 2gq2D1 ALA 55 HB3 0.04 0.06 0.07 -0.04 1.41 1.55 2gq2D1 THR 56 H 0.09 0.04 -0.39 -0.55 8.28 7.47 2gq2D1 THR 56 HA 0.06 0.23 0.83 -0.75 4.39 4.76 2gq2D1 THR 56 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 2gq2D1 THR 56 HG23 0.04 0.06 -0.05 -0.04 1.22 1.22 2gq2D1 ASN 57 H 0.08 0.14 0.08 -0.55 8.53 8.28 2gq2D1 ASN 57 HA 0.18 0.19 0.44 -0.75 4.76 4.82 2gq2D1 ASN 57 HB2 0.10 -0.03 -0.01 -0.04 2.88 2.89 2gq2D1 ASN 57 HB3 0.09 0.00 0.02 -0.04 2.79 2.86 2gq2D1 ASN 57 HD21 0.15 0.31 -0.34 -0.04 7.03 7.12 2gq2D1 ASN 57 HD22 0.19 0.02 -0.07 -0.04 7.74 7.84 2gq2D1 ALA 58 H 0.09 0.10 -0.08 -0.55 8.40 7.96 2gq2D1 ALA 58 HA 0.10 0.05 0.37 -0.75 4.34 4.10 2gq2D1 ALA 58 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 2gq2D1 GLY 59 H 0.09 -0.02 -0.29 -0.55 8.43 7.66 2gq2D1 GLY 59 HA2 0.06 0.06 0.42 -0.51 4.01 4.04 2gq2D1 GLY 59 HA3 0.07 0.14 0.33 -0.51 4.01 4.04 2gq2D1 TYR 60 H 0.23 0.56 -0.18 -0.55 8.29 8.34 2gq2D1 TYR 60 HA 0.07 0.00 0.54 -0.75 4.56 4.42 2gq2D1 TYR 60 HB2 0.09 0.33 0.17 -0.04 3.06 3.61 2gq2D1 TYR 60 HB3 0.11 -0.02 0.12 -0.04 2.98 3.15 2gq2D1 TYR 60 HD2 0.06 0.03 -0.09 -0.04 7.15 7.10 2gq2D1 TYR 60 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2gq2D1 LEU 61 H 0.20 0.56 -0.11 -0.55 8.37 8.48 2gq2D1 LEU 61 HA 0.11 0.01 0.40 -0.75 4.35 4.11 2gq2D1 LEU 61 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 2gq2D1 LEU 61 HB3 0.11 -0.03 -0.09 -0.04 1.64 1.59 2gq2D1 LEU 61 HG 0.19 0.28 0.01 -0.04 1.64 2.08 2gq2D1 LEU 61 HD13 0.16 -0.06 -0.05 -0.04 0.93 0.94 2gq2D1 LEU 61 HD23 0.26 0.01 -0.09 -0.04 0.89 1.03 2gq2D1 ARG 62 H 0.05 0.54 -0.10 -0.55 8.46 8.40 2gq2D1 ARG 62 HA -0.00 0.05 0.43 -0.75 4.34 4.07 2gq2D1 HIS 63 H 0.03 0.43 -0.21 -0.55 8.41 8.12 2gq2D1 HIS 63 HA -0.13 0.00 0.42 -0.75 4.63 4.16 2gq2D1 HIS 63 HB2 -0.13 -0.04 0.06 -0.04 3.26 3.11 2gq2D1 HIS 63 HB3 -0.27 0.13 0.17 -0.04 3.20 3.18 2gq2D1 HIS 63 HD2 -0.14 -0.02 -0.03 -0.04 6.97 6.73 2gq2D1 HIS 63 HE1 -0.21 -0.01 -0.09 -0.04 7.75 7.40 2gq2D1 ILE 64 H -0.21 0.58 -0.13 -0.55 8.25 7.93 2gq2D1 ILE 64 HA -0.37 -0.04 0.25 -0.75 4.18 3.27 2gq2D1 ILE 64 HB -0.08 0.22 0.14 -0.04 1.89 2.14 2gq2D1 ILE 64 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.36 2gq2D1 ILE 64 HG13 -0.48 0.12 0.02 -0.04 1.21 0.83 2gq2D1 ILE 64 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2gq2D1 ILE 64 HD13 0.30 -0.04 -0.08 -0.04 0.88 1.02 2gq2D1 ASP 66 HA -0.11 -0.08 0.33 -0.75 4.63 4.01 2gq2D1 ASP 66 HB2 -0.21 0.09 0.15 -0.04 2.71 2.71 2gq2D1 ASP 66 HB3 -0.13 -0.09 -0.06 -0.04 2.70 2.38 2gq2D1 VAL 67 H -0.47 0.65 -0.96 -0.55 8.24 6.92 2gq2D1 VAL 67 HA -0.33 0.06 0.58 -0.75 4.13 3.69 2gq2D1 VAL 67 HB -0.81 0.17 0.04 -0.04 2.12 1.48 2gq2D1 VAL 67 HG13 -0.96 -0.00 -0.04 -0.04 0.97 -0.07 2gq2D1 VAL 67 HG23 -0.34 -0.03 0.04 -0.04 0.95 0.58 2gq2D1 GLY 68 H -0.52 0.24 0.26 -0.55 8.43 7.87 2gq2D1 GLY 68 HA2 -1.12 -0.00 0.26 -0.51 4.01 2.63 2gq2D1 GLY 68 HA3 -0.35 0.05 0.33 -0.51 4.01 3.53 2gq2D1 HIS 69 H -0.47 0.63 -0.12 -0.55 8.41 7.91 2gq2D1 HIS 69 HA -0.16 0.10 0.72 -0.75 4.63 4.54 2gq2D1 HIS 69 HB2 -0.19 0.10 0.17 -0.04 3.26 3.30 2gq2D1 HIS 69 HB3 -0.07 -0.13 0.20 -0.04 3.20 3.15 2gq2D1 HIS 69 HD2 -0.10 0.04 -0.12 -0.04 6.97 6.75 2gq2D1 HIS 69 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2gq2D1 PHE 70 H -0.12 0.50 -0.28 -0.55 8.34 7.89 2gq2D1 PHE 70 HA 0.03 0.09 0.18 -0.75 4.62 4.16 2gq2D1 PHE 70 HB2 0.00 0.05 0.04 -0.04 3.15 3.20 2gq2D1 PHE 70 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 2gq2D1 PHE 70 HD2 -0.00 -0.00 -0.03 -0.04 7.28 7.20 2gq2D1 PHE 70 HE2 -0.03 0.05 -0.06 -0.04 7.38 7.30 2gq2D1 PHE 70 HZ -0.05 0.05 -0.06 -0.04 7.32 7.22 2gq2D1 SER 71 H 0.08 0.17 -0.27 -0.55 8.46 7.88 2gq2D1 SER 71 HA 0.01 0.05 0.36 -0.75 4.49 4.16 2gq2D1 SER 71 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 2gq2D1 SER 71 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 2gq2D1 VAL 72 H 0.06 0.35 -0.25 -0.55 8.24 7.85 2gq2D1 VAL 72 HA 0.17 0.07 0.49 -0.75 4.13 4.10 2gq2D1 VAL 72 HB 0.09 0.02 0.09 -0.04 2.12 2.28 2gq2D1 VAL 72 HG13 0.13 0.06 -0.07 -0.04 0.97 1.05 2gq2D1 VAL 72 HG23 0.17 -0.01 0.05 -0.04 0.95 1.12 2gq2D1 LEU 73 H 0.11 0.49 -0.29 -0.55 8.37 8.14 2gq2D1 LEU 73 HA 0.15 0.07 0.55 -0.75 4.35 4.37 2gq2D1 LEU 73 HB2 0.15 0.15 0.07 -0.04 1.64 1.97 2gq2D1 LEU 73 HB3 0.25 -0.14 0.02 -0.04 1.64 1.72 2gq2D1 LEU 73 HG 0.21 0.04 0.03 -0.04 1.64 1.89 2gq2D1 LEU 73 HD13 0.20 0.02 -0.06 -0.04 0.93 1.05 2gq2D1 LEU 73 HD23 0.21 -0.00 -0.07 -0.04 0.89 0.99 2gq2D1 GLU 74 H -0.06 0.44 -0.38 -0.55 8.60 8.06 2gq2D1 GLU 74 HA -0.07 -0.12 0.38 -0.75 4.29 3.72 2gq2D1 GLU 74 HB2 -0.29 0.22 0.10 -0.04 2.09 2.08 2gq2D1 GLU 74 HB3 -0.18 -0.03 0.08 -0.04 1.99 1.83 2gq2D1 GLU 74 HG2 -0.12 -0.09 0.04 -0.04 2.34 2.12 2gq2D1 GLU 74 HG3 -0.07 0.01 0.10 -0.04 2.34 2.34 2gq2D1 HIS 75 H -0.07 0.26 -0.49 -0.55 8.41 7.56 2gq2D1 HIS 75 HA -0.01 0.10 0.39 -0.75 4.63 4.35 2gq2D1 HIS 75 HB2 0.00 0.06 -0.01 -0.04 3.26 3.28 2gq2D1 HIS 75 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.10 2gq2D1 HIS 75 HD2 0.04 0.15 0.11 -0.04 6.97 7.22 2gq2D1 HIS 75 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2gq2D1 ALA 76 H -0.13 0.24 -0.13 -0.55 8.40 7.83 2gq2D1 ALA 76 HA -0.10 0.12 0.81 -0.75 4.34 4.41 2gq2D1 ALA 76 HB3 -0.63 0.00 0.09 -0.04 1.41 0.83 2gq2D1 SER 77 H -0.04 0.13 0.22 -0.55 8.46 8.23 2gq2D1 SER 77 HA 0.16 0.21 1.08 -0.75 4.49 5.18 2gq2D1 SER 77 HB2 0.11 0.06 -0.16 -0.04 3.95 3.92 2gq2D1 SER 77 HB3 0.03 0.03 -0.32 -0.04 3.93 3.63 2gq2D1 VAL 78 H 0.44 0.68 0.35 -0.55 8.24 9.15 2gq2D1 VAL 78 HA 0.04 0.23 0.95 -0.75 4.13 4.60 2gq2D1 VAL 78 HB 0.04 -0.00 0.07 -0.04 2.12 2.19 2gq2D1 VAL 78 HG13 -0.61 0.02 -0.09 -0.04 0.97 0.24 2gq2D1 VAL 78 HG23 0.16 -0.03 -0.10 -0.04 0.95 0.94 2gq2D1 SER 79 H -0.09 0.59 0.36 -0.55 8.46 8.77 2gq2D1 SER 79 HA 0.23 0.37 1.23 -0.75 4.49 5.57 2gq2D1 SER 79 HB2 0.00 -0.13 0.05 -0.04 3.95 3.83 2gq2D1 SER 79 HB3 0.09 0.08 -0.08 -0.04 3.93 3.97 2gq2D1 PHE 80 H 0.38 0.64 0.38 -0.55 8.34 9.19 2gq2D1 PHE 80 HA 0.08 0.22 1.17 -0.75 4.62 5.33 2gq2D1 PHE 80 HB2 0.14 -0.03 0.03 -0.04 3.15 3.25 2gq2D1 PHE 80 HB3 0.04 0.04 -0.09 -0.04 3.06 3.01 2gq2D1 PHE 80 HD2 -0.04 0.02 -0.33 -0.04 7.28 6.90 2gq2D1 PHE 80 HE2 -0.89 0.00 -0.14 -0.04 7.38 6.32 2gq2D1 PHE 80 HZ -0.50 0.02 -0.11 -0.04 7.32 6.69 2gq2D1 TYR 81 H 0.30 0.68 0.36 -0.55 8.29 9.08 2gq2D1 TYR 81 HA 0.10 0.22 1.00 -0.75 4.56 5.12 2gq2D1 TYR 81 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 2gq2D1 TYR 81 HB3 0.06 -0.03 0.17 -0.04 2.98 3.14 2gq2D1 TYR 81 HD2 0.04 0.01 -0.08 -0.04 7.15 7.07 2gq2D1 TYR 81 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.67 2gq2D1 ILE 82 H -0.09 0.76 0.36 -0.55 8.25 8.73 2gq2D1 ILE 82 HA -0.13 0.34 1.13 -0.75 4.18 4.77 2gq2D1 ILE 82 HB -0.03 -0.06 0.11 -0.04 1.89 1.86 2gq2D1 ILE 82 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 2gq2D1 ILE 82 HG13 0.11 -0.08 -0.35 -0.04 1.21 0.85 2gq2D1 ILE 82 HG23 -0.06 0.00 -0.15 -0.04 0.93 0.68 2gq2D1 ILE 82 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.74 2gq2D1 THR 83 H -0.18 0.70 0.42 -0.55 8.28 8.66 2gq2D1 THR 83 HA -0.19 0.21 0.93 -0.75 4.39 4.58 2gq2D1 THR 83 HB -0.13 -0.01 0.12 -0.04 4.32 4.26 2gq2D1 THR 83 HG23 -0.52 -0.02 -0.19 -0.04 1.22 0.46 2gq2D1 GLY 84 H -0.07 0.17 0.11 -0.55 8.43 8.09 2gq2D1 GLY 84 HA2 -0.04 0.01 0.11 -0.51 4.01 3.59 2gq2D1 GLY 84 HA3 -0.04 0.39 0.10 -0.51 4.01 3.94 2gq2D1 ILE 85 H -0.05 0.32 -0.07 -0.55 8.25 7.90 2gq2D1 ILE 85 HA -0.03 0.09 0.73 -0.75 4.18 4.22 2gq2D1 ILE 85 HB -0.04 0.07 -0.26 -0.04 1.89 1.61 2gq2D1 ILE 85 HG12 -0.02 0.05 -0.22 -0.04 1.49 1.26 2gq2D1 ILE 85 HG13 -0.01 -0.04 -0.06 -0.04 1.21 1.06 2gq2D1 ILE 85 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.62 2gq2D1 ILE 85 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.62 2gq2D1 SER 86 H -0.01 0.06 0.07 -0.55 8.46 8.02 2gq2D1 SER 86 HA -0.02 0.38 0.40 -0.75 4.49 4.51 2gq2D1 SER 86 HB2 -0.01 0.23 0.15 -0.04 3.95 4.28 2gq2D1 SER 86 HB3 -0.01 0.07 0.07 -0.04 3.93 4.02 2gq2D1 ARG 87 H -0.01 0.71 0.22 -0.55 8.46 8.82 2gq2D1 ARG 87 HA -0.01 0.02 0.47 -0.75 4.34 4.07 2gq2D1 ARG 87 HB2 -0.01 0.10 0.26 -0.04 1.90 2.21 2gq2D1 ARG 87 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.68 2gq2D1 ARG 87 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2gq2D1 ARG 87 HG3 -0.01 0.23 0.04 -0.04 1.67 1.89 2gq2D1 ARG 87 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.22 2gq2D1 ARG 87 HD3 -0.01 0.05 0.00 -0.04 3.22 3.22 2gq2D1 SER 88 H -0.00 0.33 -0.06 -0.55 8.46 8.18 2gq2D1 SER 88 HA 0.02 0.12 0.45 -0.75 4.49 4.32 2gq2D1 SER 88 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2gq2D1 SER 88 HB3 -0.01 0.03 0.09 -0.04 3.93 3.99 2gq2D1 CYS 89 H 0.01 0.15 -0.32 -0.55 8.50 7.79 2gq2D1 CYS 89 HA 0.03 0.06 0.52 -0.75 4.58 4.44 2gq2D1 CYS 89 HB2 0.01 -0.07 0.03 -0.04 2.97 2.90 2gq2D1 CYS 89 HB3 0.00 0.12 0.03 -0.04 2.97 3.08 2gq2D1 THR 90 H 0.00 0.53 -0.22 -0.55 8.28 8.05 2gq2D1 THR 90 HA -0.05 0.00 0.33 -0.75 4.39 3.92 2gq2D1 THR 90 HB -0.08 0.00 -0.05 -0.04 4.32 4.15 2gq2D1 THR 90 HG23 -0.03 -0.02 -0.19 -0.04 1.22 0.94 2gq2D1 HIS 91 H 0.08 0.40 -0.34 -0.55 8.41 8.00 2gq2D1 HIS 91 HA -0.08 0.05 0.38 -0.75 4.63 4.22 2gq2D1 HIS 91 HB2 -0.04 0.06 0.09 -0.04 3.26 3.33 2gq2D1 HIS 91 HB3 -0.03 0.09 0.10 -0.04 3.20 3.32 2gq2D1 HIS 91 HD2 -0.02 -0.01 -0.12 -0.04 6.97 6.77 2gq2D1 HIS 91 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 2gq2D1 GLU 92 H 0.05 0.32 -0.22 -0.55 8.60 8.20 2gq2D1 GLU 92 HA -0.08 0.06 0.53 -0.75 4.29 4.05 2gq2D1 GLU 92 HB2 0.05 0.07 0.17 -0.04 2.09 2.33 2gq2D1 GLU 92 HB3 0.06 0.01 0.03 -0.04 1.99 2.04 2gq2D1 GLU 92 HG2 0.04 0.01 0.03 -0.04 2.34 2.37 2gq2D1 GLU 92 HG3 0.08 0.05 0.05 -0.04 2.34 2.48 2gq2D1 LEU 93 H -0.01 0.41 -0.11 -0.55 8.37 8.11 2gq2D1 LEU 93 HA 0.14 0.05 0.44 -0.75 4.35 4.23 2gq2D1 LEU 93 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.60 2gq2D1 LEU 93 HB3 -0.14 0.06 0.12 -0.04 1.64 1.64 2gq2D1 LEU 93 HG -0.19 0.04 -0.28 -0.04 1.64 1.16 2gq2D1 LEU 93 HD13 -0.58 -0.00 -0.06 -0.04 0.93 0.24 2gq2D1 LEU 93 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.63 2gq2D1 ILE 94 H -0.26 0.51 -0.23 -0.55 8.25 7.71 2gq2D1 ILE 94 HA -0.82 0.08 0.19 -0.75 4.18 2.89 2gq2D1 ILE 94 HB -0.49 -0.04 0.06 -0.04 1.89 1.38 2gq2D1 ILE 94 HG12 -0.24 0.11 0.04 -0.04 1.49 1.36 2gq2D1 ILE 94 HG13 -0.32 0.15 -0.08 -0.04 1.21 0.91 2gq2D1 ILE 94 HG23 -0.83 0.01 -0.06 -0.04 0.93 0.01 2gq2D1 ILE 94 HD13 -0.13 -0.04 -0.06 -0.04 0.88 0.61 2gq2D1 ARG 95 H -0.21 0.28 -0.50 -0.55 8.46 7.48 2gq2D1 ARG 95 HA -0.14 -0.01 0.53 -0.75 4.34 3.96 2gq2D1 ARG 95 HB2 -0.26 0.21 0.04 -0.04 1.90 1.86 2gq2D1 ARG 95 HB3 -0.19 -0.10 0.05 -0.04 1.80 1.51 2gq2D1 ARG 95 HG2 -0.28 0.23 0.11 -0.04 1.67 1.70 2gq2D1 ARG 95 HG3 -0.15 -0.10 0.03 -0.04 1.67 1.41 2gq2D1 ARG 95 HD2 -0.23 0.01 -0.05 -0.04 3.22 2.91 2gq2D1 ARG 95 HD3 -0.27 -0.06 -0.02 -0.04 3.22 2.83 2gq2D1 HIS 96 H 0.05 0.53 -0.27 -0.55 8.41 8.18 2gq2D1 HIS 96 HA 0.17 -0.01 0.64 -0.75 4.63 4.67 2gq2D1 HIS 96 HB2 0.02 0.06 0.12 -0.04 3.26 3.43 2gq2D1 HIS 96 HB3 0.45 0.02 -0.03 -0.04 3.20 3.59 2gq2D1 HIS 96 HD2 0.09 0.09 0.13 -0.04 6.97 7.23 2gq2D1 HIS 96 HE1 0.16 0.01 -0.06 -0.04 7.75 7.82 2gq2D1 ARG 97 H 0.14 0.13 0.21 -0.55 8.46 8.38 2gq2D1 ARG 97 HA 0.06 0.14 0.68 -0.75 4.34 4.46 2gq2D1 ARG 97 HB2 -0.12 -0.00 0.11 -0.04 1.90 1.85 2gq2D1 ARG 97 HB3 -0.31 -0.09 0.13 -0.04 1.80 1.49 2gq2D1 ARG 97 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.58 2gq2D1 ARG 97 HG3 0.01 0.13 -0.15 -0.04 1.67 1.62 2gq2D1 ARG 97 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.08 2gq2D1 ARG 97 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 2gq2D1 HIS 98 H -0.24 0.15 0.17 -0.55 8.41 7.95 2gq2D1 HIS 98 HA -0.13 -0.01 0.33 -0.75 4.63 4.06 2gq2D1 HIS 98 HB2 -0.21 0.28 0.27 -0.04 3.26 3.57 2gq2D1 HIS 98 HB3 -0.24 -0.11 0.22 -0.04 3.20 3.03 2gq2D1 HIS 98 HD2 -0.08 -0.00 0.02 -0.04 6.97 6.87 2gq2D1 HIS 98 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 2gq2D1 PHE 99 H 0.03 0.16 -0.30 -0.55 8.34 7.67 2gq2D1 PHE 99 HA -0.34 0.19 0.79 -0.75 4.62 4.51 2gq2D1 PHE 99 HB2 -0.49 0.18 -0.05 -0.04 3.15 2.74 2gq2D1 PHE 99 HB3 -0.92 -0.00 -0.02 -0.04 3.06 2.08 2gq2D1 PHE 99 HD2 -0.41 0.07 -0.38 -0.04 7.28 6.51 2gq2D1 PHE 99 HE2 -1.57 -0.02 -0.16 -0.04 7.38 5.59 2gq2D1 PHE 99 HZ -0.44 0.04 -0.39 -0.04 7.32 6.49 2gq2D1 SER 100 H -0.21 0.68 0.33 -0.55 8.46 8.72 2gq2D1 SER 100 HA -0.17 0.15 0.87 -0.75 4.49 4.58 2gq2D1 SER 100 HB2 -0.07 -0.06 0.10 -0.04 3.95 3.88 2gq2D1 SER 100 HB3 -0.04 0.02 0.01 -0.04 3.93 3.87 2gq2D1 TYR 101 H 0.05 0.22 0.17 -0.55 8.29 8.17 2gq2D1 TYR 101 HA 0.04 0.42 1.11 -0.75 4.56 5.37 2gq2D1 TYR 101 HB2 0.01 -0.03 0.01 -0.04 3.06 3.01 2gq2D1 TYR 101 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 2gq2D1 TYR 101 HD2 -0.03 -0.02 -0.10 -0.04 7.15 6.96 2gq2D1 TYR 101 HE2 -0.18 0.07 -0.11 -0.04 6.85 6.59 2gq2D1 SER 102 H 0.15 0.60 0.30 -0.55 8.46 8.96 2gq2D1 SER 102 HA 0.09 0.12 0.52 -0.75 4.49 4.47 2gq2D1 SER 102 HB2 0.08 -0.06 0.18 -0.04 3.95 4.10 2gq2D1 SER 102 HB3 0.05 0.02 0.03 -0.04 3.93 3.99 2gq2D1 GLN 103 H 0.06 0.19 0.06 -0.55 8.47 8.22 2gq2D1 GLN 103 HA 0.05 0.21 0.92 -0.75 4.36 4.79 2gq2D1 GLN 103 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.02 2gq2D1 GLN 103 HB3 0.01 -0.03 -0.00 -0.04 2.02 1.96 2gq2D1 GLN 103 HG2 -0.01 0.29 -0.14 -0.04 2.40 2.50 2gq2D1 GLN 103 HG3 -0.01 0.06 0.10 -0.04 2.39 2.50 2gq2D1 GLN 103 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.81 2gq2D1 GLN 103 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2gq2D1 LEU 104 H -0.00 0.64 0.33 -0.55 8.37 8.79 2gq2D1 LEU 104 HA -0.07 -0.04 0.49 -0.75 4.35 3.98 2gq2D1 LEU 104 HB2 -0.10 -0.04 0.22 -0.04 1.64 1.68 2gq2D1 LEU 104 HB3 -0.07 -0.05 0.21 -0.04 1.64 1.69 2gq2D1 LEU 104 HG -0.18 0.18 -0.18 -0.04 1.64 1.42 2gq2D1 LEU 104 HD13 -0.78 -0.03 0.03 -0.04 0.93 0.11 2gq2D1 LEU 104 HD23 -0.19 0.01 -0.02 -0.04 0.89 0.65 2gq2D1 SER 105 H -0.01 0.04 0.16 -0.55 8.46 8.10 2gq2D1 SER 105 HA 0.03 0.10 0.26 -0.75 4.49 4.12 2gq2D1 SER 105 HB2 0.05 0.07 0.10 -0.04 3.95 4.12 2gq2D1 SER 105 HB3 0.09 0.04 -0.06 -0.04 3.93 3.95 2gq2D1 GLN 106 H 0.04 0.12 0.14 -0.55 8.47 8.23 2gq2D1 GLN 106 HA 0.05 0.18 0.52 -0.75 4.36 4.36 2gq2D1 ARG 107 H 0.07 -0.00 -0.33 -0.55 8.46 7.65 2gq2D1 ARG 107 HA 0.07 0.23 0.73 -0.75 4.34 4.62 2gq2D1 TYR 108 H 0.16 0.41 -0.68 -0.55 8.29 7.63 2gq2D1 TYR 108 HA 0.02 0.17 0.59 -0.75 4.56 4.59 2gq2D1 TYR 108 HB2 0.02 -0.10 -0.09 -0.04 3.06 2.85 2gq2D1 TYR 108 HB3 0.01 0.18 0.01 -0.04 2.98 3.13 2gq2D1 TYR 108 HD2 0.00 0.03 0.02 -0.04 7.15 7.16 2gq2D1 TYR 108 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 2gq2D1 ARG 115 HA -0.01 -0.02 0.20 -0.75 4.34 3.77 2gq2D1 ARG 115 HB2 0.01 -0.04 0.04 -0.04 1.90 1.86 2gq2D1 ARG 115 HB3 -0.00 -0.03 -0.18 -0.04 1.80 1.54 2gq2D1 ARG 115 HG2 0.00 0.17 -0.06 -0.04 1.67 1.74 2gq2D1 ARG 115 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2gq2D1 ARG 115 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 2gq2D1 ARG 115 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 2gq2D1 VAL 116 H -0.01 0.19 0.08 -0.55 8.24 7.96 2gq2D1 VAL 116 HA -0.01 0.23 0.98 -0.75 4.13 4.57 2gq2D1 VAL 116 HB -0.01 0.03 -0.12 -0.04 2.12 1.98 2gq2D1 VAL 116 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.69 2gq2D1 VAL 116 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 2gq2D1 VAL 117 H -0.01 0.77 0.19 -0.55 8.24 8.63 2gq2D1 VAL 117 HA -0.01 0.17 0.87 -0.75 4.13 4.40 2gq2D1 VAL 117 HB -0.01 -0.05 0.02 -0.04 2.12 2.03 2gq2D1 VAL 117 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.73 2gq2D1 VAL 117 HG23 -0.02 0.01 -0.47 -0.04 0.95 0.43 2gq2D1 VAL 118 H -0.01 0.19 0.09 -0.55 8.24 7.97 2gq2D1 VAL 118 HA -0.01 0.10 0.56 -0.75 4.13 4.03 2gq2D1 VAL 118 HB -0.00 0.00 0.09 -0.04 2.12 2.17 2gq2D1 VAL 118 HG13 -0.00 0.06 -0.08 -0.04 0.97 0.91 2gq2D1 VAL 118 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 2gq2D1 PRO 119 HA -0.01 0.03 0.50 -0.51 4.44 4.46 2gq2D1 PRO 119 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2gq2D1 PRO 119 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 2gq2D1 PRO 119 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2gq2D1 PRO 119 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 2gq2D1 PRO 119 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2gq2D1 PRO 119 HD3 -0.01 0.26 0.28 -0.04 3.65 4.14 2gq2D1 PRO 120 HA -0.01 0.16 0.44 -0.51 4.44 4.52 2gq2D1 PRO 120 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.20 2gq2D1 PRO 120 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2gq2D1 PRO 120 HG2 -0.01 -0.07 -0.07 -0.04 2.03 1.84 2gq2D1 PRO 120 HG3 -0.01 0.14 0.10 -0.04 2.03 2.22 2gq2D1 PRO 120 HD2 -0.01 -0.05 0.22 -0.04 3.68 3.80 2gq2D1 PRO 120 HD3 -0.01 0.16 0.26 -0.04 3.65 4.02 2gq2D1 GLY 121 H -0.00 -0.01 -0.29 -0.55 8.43 7.57 2gq2D1 GLY 121 HA2 -0.00 0.13 0.30 -0.51 4.01 3.92 2gq2D1 GLY 121 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.66 2gq2D1 GLU 123 HA -0.00 -0.05 0.21 -0.75 4.29 3.70 2gq2D1 GLU 123 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 2gq2D1 GLU 123 HB3 -0.00 -0.03 -0.07 -0.04 1.99 1.85 2gq2D1 GLU 123 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 2gq2D1 GLU 123 HG3 -0.01 0.08 -0.09 -0.04 2.34 2.28 2gq2D1 ASP 124 H -0.00 0.25 0.12 -0.55 8.40 8.22 2gq2D1 ASP 124 HA -0.00 0.15 0.57 -0.75 4.63 4.59 2gq2D1 ASP 124 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.76 2gq2D1 ASP 124 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 2gq2D1 ASP 125 H 0.00 0.23 -0.18 -0.55 8.40 7.91 2gq2D1 ASP 125 HA 0.00 0.12 0.77 -0.75 4.63 4.77 2gq2D1 ASP 125 HB2 0.00 0.13 0.09 -0.04 2.71 2.89 2gq2D1 ASP 125 HB3 0.01 -0.01 0.17 -0.04 2.70 2.82 2gq2D1 ALA 126 H 0.00 0.27 0.19 -0.55 8.40 8.31 2gq2D1 ALA 126 HA 0.02 0.15 0.41 -0.75 4.34 4.17 2gq2D1 ALA 126 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 2gq2D1 ASP 127 H 0.01 0.08 -0.09 -0.55 8.40 7.86 2gq2D1 ASP 127 HA 0.04 0.13 0.50 -0.75 4.63 4.54 2gq2D1 ASP 127 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 2gq2D1 ASP 127 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2gq2D1 LEU 128 H 0.02 0.07 -0.20 -0.55 8.37 7.72 2gq2D1 LEU 128 HA 0.02 0.06 0.47 -0.75 4.35 4.15 2gq2D1 LEU 128 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 2gq2D1 LEU 128 HB3 0.01 0.05 -0.04 -0.04 1.64 1.61 2gq2D1 LEU 128 HG 0.01 -0.10 0.02 -0.04 1.64 1.53 2gq2D1 LEU 128 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 2gq2D1 LEU 128 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 2gq2D1 ARG 129 H 0.03 0.56 -0.13 -0.55 8.46 8.37 2gq2D1 ARG 129 HA 0.01 0.03 0.42 -0.75 4.34 4.05 2gq2D1 HIS 130 H 0.13 0.43 -0.29 -0.55 8.41 8.13 2gq2D1 HIS 130 HA -0.00 0.02 0.46 -0.75 4.63 4.36 2gq2D1 HIS 130 HB2 -0.00 0.07 0.14 -0.04 3.26 3.43 2gq2D1 HIS 130 HB3 -0.00 0.08 0.17 -0.04 3.20 3.41 2gq2D1 HIS 130 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 2gq2D1 HIS 130 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2gq2D1 ILE 131 H 0.05 0.47 -0.10 -0.55 8.25 8.11 2gq2D1 ILE 131 HA -0.08 0.01 0.53 -0.75 4.18 3.89 2gq2D1 ILE 131 HB 0.01 0.14 0.19 -0.04 1.89 2.19 2gq2D1 ILE 131 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 2gq2D1 ILE 131 HG13 0.06 0.07 0.10 -0.04 1.21 1.40 2gq2D1 ILE 131 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2gq2D1 ILE 131 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 2gq2D1 LEU 132 H -0.02 0.46 -0.23 -0.55 8.37 8.04 2gq2D1 LEU 132 HA -0.03 0.01 0.46 -0.75 4.35 4.04 2gq2D1 LEU 132 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.66 2gq2D1 LEU 132 HB3 -0.01 0.16 0.19 -0.04 1.64 1.93 2gq2D1 LEU 132 HG -0.02 0.02 -0.31 -0.04 1.64 1.28 2gq2D1 LEU 132 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 2gq2D1 LEU 132 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 2gq2D1 THR 133 H -0.04 0.67 0.08 -0.55 8.28 8.44 2gq2D1 THR 133 HA -0.04 0.03 0.45 -0.75 4.39 4.09 2gq2D1 THR 133 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 2gq2D1 THR 133 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 2gq2D1 GLU 134 H -0.20 0.60 -0.20 -0.55 8.60 8.25 2gq2D1 GLU 134 HA -0.11 0.03 0.58 -0.75 4.29 4.04 2gq2D1 GLU 134 HB2 -0.25 0.13 0.19 -0.04 2.09 2.13 2gq2D1 GLU 134 HB3 -0.13 -0.06 0.04 -0.04 1.99 1.80 2gq2D1 GLU 134 HG2 -0.81 0.11 0.07 -0.04 2.34 1.66 2gq2D1 GLU 134 HG3 -0.38 -0.05 0.02 -0.04 2.34 1.89 2gq2D1 ALA 135 H -0.07 0.57 -0.07 -0.55 8.40 8.29 2gq2D1 ALA 135 HA -0.03 -0.02 0.53 -0.75 4.34 4.06 2gq2D1 ALA 135 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 2gq2D1 ALA 136 H -0.04 0.54 -0.20 -0.55 8.40 8.16 2gq2D1 ALA 136 HA -0.02 0.03 0.52 -0.75 4.34 4.11 2gq2D1 ALA 136 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 2gq2D1 ASP 137 H -0.03 0.59 -0.08 -0.55 8.40 8.33 2gq2D1 ASP 137 HA -0.01 0.03 0.51 -0.75 4.63 4.40 2gq2D1 ASP 137 HB2 -0.04 0.14 0.28 -0.04 2.71 3.06 2gq2D1 ASP 137 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.59 2gq2D1 ALA 138 H -0.02 0.62 -0.04 -0.55 8.40 8.42 2gq2D1 ALA 138 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 2gq2D1 ALA 138 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2gq2D1 ALA 139 H -0.00 0.60 -0.09 -0.55 8.40 8.36 2gq2D1 ALA 139 HA 0.02 -0.03 0.50 -0.75 4.34 4.08 2gq2D1 ALA 139 HB3 0.00 0.07 0.13 -0.04 1.41 1.57 2gq2D1 ARG 140 H 0.00 0.56 -0.21 -0.55 8.46 8.26 2gq2D1 ARG 140 HA 0.03 0.02 0.47 -0.75 4.34 4.10 2gq2D1 ALA 141 H 0.02 0.51 -0.18 -0.55 8.40 8.21 2gq2D1 ALA 141 HA 0.04 0.00 0.58 -0.75 4.34 4.21 2gq2D1 ALA 141 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 2gq2D1 THR 142 H 0.04 0.61 -0.04 -0.55 8.28 8.34 2gq2D1 THR 142 HA 0.02 -0.04 0.45 -0.75 4.39 4.06 2gq2D1 THR 142 HB 0.04 0.19 0.23 -0.04 4.32 4.74 2gq2D1 THR 142 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 2gq2D1 TYR 143 H 0.16 0.71 -0.02 -0.55 8.29 8.59 2gq2D1 TYR 143 HA -0.00 0.05 0.48 -0.75 4.56 4.33 2gq2D1 TYR 143 HB2 -0.00 0.05 0.10 -0.04 3.06 3.17 2gq2D1 TYR 143 HB3 -0.01 0.12 0.14 -0.04 2.98 3.19 2gq2D1 TYR 143 HD2 -0.01 0.10 -0.32 -0.04 7.15 6.89 2gq2D1 TYR 143 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 2gq2D1 SER 144 H 0.15 0.44 -0.33 -0.55 8.46 8.17 2gq2D1 SER 144 HA 0.01 0.01 0.51 -0.75 4.49 4.26 2gq2D1 SER 144 HB2 0.05 0.18 0.20 -0.04 3.95 4.35 2gq2D1 SER 144 HB3 0.04 -0.09 0.02 -0.04 3.93 3.86 2gq2D1 GLU 145 H 0.01 0.56 -0.00 -0.55 8.60 8.62 2gq2D1 GLU 145 HA -0.02 -0.01 0.51 -0.75 4.29 4.01 2gq2D1 GLU 145 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 2gq2D1 GLU 145 HB3 -0.00 0.14 0.22 -0.04 1.99 2.31 2gq2D1 GLU 145 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.06 2gq2D1 GLU 145 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.24 2gq2D1 LEU 146 H -0.06 0.67 -0.09 -0.55 8.37 8.34 2gq2D1 LEU 146 HA -0.06 0.01 0.48 -0.75 4.35 4.02 2gq2D1 LEU 146 HB2 -0.13 0.13 0.19 -0.04 1.64 1.78 2gq2D1 LEU 146 HB3 -0.10 -0.05 -0.01 -0.04 1.64 1.44 2gq2D1 LEU 146 HG -0.03 0.02 0.03 -0.04 1.64 1.63 2gq2D1 LEU 146 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2gq2D1 LEU 146 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2gq2D1 LEU 147 H -0.26 0.69 -0.07 -0.55 8.37 8.18 2gq2D1 LEU 147 HA -0.21 -0.01 0.31 -0.75 4.35 3.68 2gq2D1 LEU 147 HB2 -0.63 0.24 0.18 -0.04 1.64 1.39 2gq2D1 LEU 147 HB3 -0.18 0.06 0.15 -0.04 1.64 1.63 2gq2D1 LEU 147 HG -0.11 -0.06 -0.08 -0.04 1.64 1.34 2gq2D1 LEU 147 HD13 -0.28 -0.00 -0.15 -0.04 0.93 0.46 2gq2D1 LEU 147 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 2gq2D1 ALA 148 H -0.08 0.55 -0.23 -0.55 8.40 8.09 2gq2D1 ALA 148 HA -0.04 0.00 0.41 -0.75 4.34 3.96 2gq2D1 ALA 148 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2gq2D1 LYS 149 H -0.05 0.52 -0.07 -0.55 8.42 8.26 2gq2D1 LYS 149 HA -0.03 -0.02 0.41 -0.75 4.32 3.94 2gq2D1 LYS 149 HB2 -0.04 0.12 0.17 -0.04 1.87 2.08 2gq2D1 LYS 149 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 2gq2D1 LYS 149 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.38 2gq2D1 LYS 149 HG3 -0.02 0.13 0.12 -0.04 1.46 1.64 2gq2D1 LYS 149 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.61 2gq2D1 LYS 149 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2gq2D1 LYS 149 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2gq2D1 LYS 149 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2gq2D1 LEU 150 H -0.06 0.53 -0.35 -0.55 8.37 7.95 2gq2D1 LEU 150 HA -0.03 0.04 0.52 -0.75 4.35 4.12 2gq2D1 LEU 150 HB2 -0.08 0.14 0.12 -0.04 1.64 1.78 2gq2D1 LEU 150 HB3 -0.05 -0.15 -0.04 -0.04 1.64 1.37 2gq2D1 LEU 150 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 2gq2D1 LEU 150 HD13 -0.08 0.04 -0.20 -0.04 0.93 0.64 2gq2D1 LEU 150 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.77 2gq2D1 GLU 151 H -0.04 0.50 -0.02 -0.55 8.60 8.49 2gq2D1 GLU 151 HA -0.02 -0.03 0.61 -0.75 4.29 4.09 2gq2D1 GLU 151 HB2 -0.03 0.09 0.16 -0.04 2.09 2.28 2gq2D1 GLU 151 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 2gq2D1 GLU 151 HG2 -0.03 -0.08 0.11 -0.04 2.34 2.30 2gq2D1 GLU 151 HG3 -0.05 0.19 0.13 -0.04 2.34 2.57 2gq2D1 ALA 152 H -0.02 0.40 -0.29 -0.55 8.40 7.93 2gq2D1 ALA 152 HA -0.01 0.03 0.31 -0.75 4.34 3.92 2gq2D1 ALA 152 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 2gq2D1 LEU 162 HA 0.00 0.04 0.17 -0.75 4.35 3.80 2gq2D1 ARG 163 H 0.00 0.16 0.09 -0.55 8.46 8.17 2gq2D1 ARG 163 HA 0.01 0.05 0.32 -0.75 4.34 3.96 2gq2D1 ARG 164 H -0.00 0.18 -0.42 -0.55 8.46 7.67 2gq2D1 ARG 164 HA -0.01 -0.02 0.67 -0.75 4.34 4.23 2gq2D1 LYS 165 H 0.00 0.37 -0.85 -0.55 8.42 7.39 2gq2D1 LYS 165 HA 0.01 0.07 0.44 -0.75 4.32 4.08 2gq2D1 GLN 166 H 0.00 0.71 0.48 -0.55 8.47 9.11 2gq2D1 GLN 166 HA 0.00 0.07 0.67 -0.75 4.36 4.34 2gq2D1 ALA 167 H -0.01 0.10 -0.27 -0.55 8.40 7.67 2gq2D1 ALA 167 HA -0.04 0.10 0.32 -0.75 4.34 3.97 2gq2D1 ALA 167 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.32 2gq2D1 ARG 168 H -0.01 0.11 -0.31 -0.55 8.46 7.70 2gq2D1 ARG 168 HA -0.03 0.07 0.43 -0.75 4.34 4.06 2gq2D1 ARG 168 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 2gq2D1 ARG 168 HB3 0.11 0.07 -0.03 -0.04 1.80 1.91 2gq2D1 ARG 168 HG2 0.09 0.03 0.00 -0.04 1.67 1.75 2gq2D1 ARG 168 HG3 0.01 -0.05 0.01 -0.04 1.67 1.59 2gq2D1 ARG 168 HD2 0.02 -0.00 0.11 -0.04 3.22 3.31 2gq2D1 ARG 168 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 2gq2D1 GLN 169 H 0.02 0.32 -0.24 -0.55 8.47 8.03 2gq2D1 GLN 169 HA 0.05 0.10 0.48 -0.75 4.36 4.23 2gq2D1 GLN 169 HB2 0.03 -0.01 0.10 -0.04 2.15 2.22 2gq2D1 GLN 169 HB3 0.01 0.10 0.17 -0.04 2.02 2.26 2gq2D1 GLN 169 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 2gq2D1 GLN 169 HG3 0.02 0.02 -0.24 -0.04 2.39 2.15 2gq2D1 GLN 169 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2gq2D1 GLN 169 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 2gq2D1 ALA 170 H -0.00 0.41 -0.21 -0.55 8.40 8.05 2gq2D1 ALA 170 HA 0.00 0.05 0.46 -0.75 4.34 4.10 2gq2D1 ALA 170 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2gq2D1 ALA 171 H -0.06 0.52 -0.11 -0.55 8.40 8.21 2gq2D1 ALA 171 HA -0.08 -0.00 0.34 -0.75 4.34 3.84 2gq2D1 ALA 171 HB3 -0.48 0.02 0.10 -0.04 1.41 1.01 2gq2D1 ARG 172 H 0.12 0.42 -0.36 -0.55 8.46 8.09 2gq2D1 ARG 172 HA 0.29 0.01 0.43 -0.75 4.34 4.31 2gq2D1 ALA 173 H 0.05 0.40 -0.56 -0.55 8.40 7.75 2gq2D1 ALA 173 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2gq2D1 ALA 173 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2gq2D1 VAL 174 H 0.08 0.34 -0.42 -0.55 8.24 7.69 2gq2D1 VAL 174 HA 0.03 0.12 0.53 -0.75 4.13 4.05 2gq2D1 VAL 174 HB 0.04 -0.06 0.13 -0.04 2.12 2.19 2gq2D1 VAL 174 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 2gq2D1 VAL 174 HG23 0.12 0.09 0.07 -0.04 0.95 1.18 2gq2D1 PRO 176 HA -0.01 -0.03 0.11 -0.51 4.44 3.99 2gq2D1 PRO 176 HB2 -0.01 -0.26 0.03 -0.04 2.28 2.00 2gq2D1 PRO 176 HB3 -0.01 0.05 0.16 -0.04 2.02 2.19 2gq2D1 PRO 176 HG2 -0.02 -0.09 0.02 -0.04 2.03 1.91 2gq2D1 PRO 176 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2gq2D1 PRO 176 HD2 -0.02 0.01 -0.03 -0.04 3.68 3.60 2gq2D1 PRO 176 HD3 -0.01 0.09 -0.66 -0.04 3.65 3.03 2gq2D1 ASN 177 H -0.02 0.16 0.11 -0.55 8.53 8.23 2gq2D1 ASN 177 HA -0.02 0.10 0.54 -0.75 4.76 4.63 2gq2D1 ASN 177 HB2 -0.01 0.01 0.15 -0.04 2.88 2.98 2gq2D1 ASN 177 HB3 -0.01 -0.06 -0.03 -0.04 2.79 2.64 2gq2D1 ASN 177 HD21 -0.03 0.05 0.03 -0.04 7.03 7.04 2gq2D1 ASN 177 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.73 2gq2D1 ALA 178 H -0.01 0.09 -0.18 -0.55 8.40 7.75 2gq2D1 ALA 178 HA -0.01 0.00 0.46 -0.75 4.34 4.03 2gq2D1 ALA 178 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2gq2D1 THR 179 H -0.02 0.34 -0.39 -0.55 8.28 7.67 2gq2D1 THR 179 HA -0.02 0.15 0.53 -0.75 4.39 4.30 2gq2D1 THR 179 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 2gq2D1 THR 179 HG23 -0.02 0.07 -0.01 -0.04 1.22 1.22 2gq2D1 GLU 180 H -0.01 0.68 0.30 -0.55 8.60 9.01 2gq2D1 GLU 180 HA -0.02 0.02 0.40 -0.75 4.29 3.94 2gq2D1 GLU 180 HB2 -0.02 -0.05 -0.18 -0.04 2.09 1.80 2gq2D1 GLU 180 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 2gq2D1 GLU 180 HG2 -0.04 0.09 -0.36 -0.04 2.34 1.98 2gq2D1 GLU 180 HG3 -0.04 -0.18 0.06 -0.04 2.34 2.13 2gq2D1 THR 181 H -0.03 0.82 0.35 -0.55 8.28 8.87 2gq2D1 THR 181 HA -0.04 0.17 0.55 -0.75 4.39 4.32 2gq2D1 THR 181 HB -0.02 0.08 -0.12 -0.04 4.32 4.22 2gq2D1 THR 181 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.89 2gq2D1 ARG 182 H -0.05 0.20 0.25 -0.55 8.46 8.30 2gq2D1 ARG 182 HA -0.12 0.38 1.03 -0.75 4.34 4.87 2gq2D1 ARG 182 HB2 -0.03 -0.08 0.09 -0.04 1.90 1.84 2gq2D1 ARG 182 HB3 -0.05 0.03 0.07 -0.04 1.80 1.81 2gq2D1 ARG 182 HG2 -0.14 0.00 0.05 -0.04 1.67 1.54 2gq2D1 ARG 182 HG3 -0.08 -0.07 -0.56 -0.04 1.67 0.92 2gq2D1 ARG 182 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2gq2D1 ARG 182 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 2gq2D1 ILE 183 H -0.09 0.64 0.37 -0.55 8.25 8.62 2gq2D1 ILE 183 HA 0.09 0.22 0.96 -0.75 4.18 4.70 2gq2D1 ILE 183 HB 0.01 0.01 -0.32 -0.04 1.89 1.55 2gq2D1 ILE 183 HG12 0.17 0.03 -0.36 -0.04 1.49 1.29 2gq2D1 ILE 183 HG13 0.11 0.02 -0.21 -0.04 1.21 1.08 2gq2D1 ILE 183 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2gq2D1 ILE 183 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 2gq2D1 VAL 184 H 0.16 0.71 0.35 -0.55 8.24 8.91 2gq2D1 VAL 184 HA 0.25 0.34 1.11 -0.75 4.13 5.08 2gq2D1 VAL 184 HB 0.12 -0.08 0.21 -0.04 2.12 2.33 2gq2D1 VAL 184 HG13 0.11 0.01 -0.19 -0.04 0.97 0.85 2gq2D1 VAL 184 HG23 0.15 -0.00 0.01 -0.04 0.95 1.07 2gq2D1 VAL 185 H 0.26 0.61 0.28 -0.55 8.24 8.84 2gq2D1 VAL 185 HA 0.10 0.31 1.05 -0.75 4.13 4.83 2gq2D1 VAL 185 HB 0.42 -0.08 0.10 -0.04 2.12 2.51 2gq2D1 VAL 185 HG13 -0.22 0.01 -0.17 -0.04 0.97 0.55 2gq2D1 VAL 185 HG23 0.19 0.00 -0.22 -0.04 0.95 0.88 2gq2D1 THR 186 H -0.01 0.75 0.35 -0.55 8.28 8.82 2gq2D1 THR 186 HA 0.29 0.26 1.06 -0.75 4.39 5.25 2gq2D1 THR 186 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 2gq2D1 THR 186 HG23 0.06 -0.01 -0.23 -0.04 1.22 1.00 2gq2D1 GLY 187 H 0.39 0.59 0.33 -0.55 8.43 9.18 2gq2D1 GLY 187 HA2 -0.33 0.14 0.60 -0.51 4.01 3.91 2gq2D1 GLY 187 HA3 -0.84 0.07 0.41 -0.51 4.01 3.14 2gq2D1 ASN 188 H -0.21 0.18 0.19 -0.55 8.53 8.14 2gq2D1 ASN 188 HA 0.11 0.27 1.01 -0.75 4.76 5.39 2gq2D1 ASN 188 HB2 -0.03 0.09 0.20 -0.04 2.88 3.11 2gq2D1 ASN 188 HB3 -0.05 0.10 0.09 -0.04 2.79 2.88 2gq2D1 ASN 188 HD21 -0.16 -0.00 0.08 -0.04 7.03 6.90 2gq2D1 ASN 188 HD22 -0.11 0.10 0.09 -0.04 7.74 7.78 2gq2D1 TYR 189 H 0.16 0.58 0.28 -0.55 8.29 8.76 2gq2D1 TYR 189 HA 0.57 0.04 0.25 -0.75 4.56 4.67 2gq2D1 TYR 189 HB2 0.14 0.13 0.16 -0.04 3.06 3.44 2gq2D1 TYR 189 HB3 0.10 0.01 -0.04 -0.04 2.98 3.01 2gq2D1 TYR 189 HD2 0.28 0.00 -0.07 -0.04 7.15 7.32 2gq2D1 TYR 189 HE2 0.16 -0.02 -0.17 -0.04 6.85 6.79 2gq2D1 ARG 190 H 0.15 0.15 -0.37 -0.55 8.46 7.83 2gq2D1 ARG 190 HA 0.09 0.11 0.44 -0.75 4.34 4.22 2gq2D1 ARG 190 HB2 0.05 0.00 -0.04 -0.04 1.90 1.87 2gq2D1 ARG 190 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.66 2gq2D1 ARG 190 HG2 -0.06 0.03 -0.20 -0.04 1.67 1.39 2gq2D1 ARG 190 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 2gq2D1 ARG 190 HD2 0.02 0.07 -0.19 -0.04 3.22 3.07 2gq2D1 ARG 190 HD3 -0.10 0.01 -0.10 -0.04 3.22 2.99 2gq2D1 ALA 191 H -0.07 0.09 -0.27 -0.55 8.40 7.60 2gq2D1 ALA 191 HA -0.10 0.07 0.41 -0.75 4.34 3.97 2gq2D1 ALA 191 HB3 -0.83 0.01 0.09 -0.04 1.41 0.64 2gq2D1 TRP 192 H 0.18 0.50 -0.13 -0.55 7.97 7.97 2gq2D1 TRP 192 HA 0.55 0.04 0.42 -0.75 4.62 4.88 2gq2D1 TRP 192 HB2 0.47 0.04 0.03 -0.04 3.23 3.73 2gq2D1 TRP 192 HB3 0.37 -0.01 -0.14 -0.04 3.23 3.41 2gq2D1 TRP 192 HD1 0.35 -0.02 -0.37 -0.04 7.22 7.13 2gq2D1 TRP 192 HE1 0.22 0.21 0.18 -0.04 10.20 10.77 2gq2D1 TRP 192 HE3 0.39 -0.01 -0.05 -0.04 7.59 7.88 2gq2D1 TRP 192 HZ2 0.38 0.09 -0.11 -0.04 7.44 7.76 2gq2D1 TRP 192 HZ3 -0.26 0.01 -0.11 -0.04 7.13 6.72 2gq2D1 TRP 192 HH2 0.05 -0.03 -0.11 -0.04 7.19 7.07 2gq2D1 ARG 193 H 0.46 0.55 -0.18 -0.55 8.46 8.73 2gq2D1 ARG 193 HA 0.40 0.00 0.39 -0.75 4.34 4.38 2gq2D1 ARG 193 HB2 0.13 0.12 0.14 -0.04 1.90 2.26 2gq2D1 ARG 193 HB3 0.17 -0.04 -0.03 -0.04 1.80 1.86 2gq2D1 ARG 193 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 2gq2D1 ARG 193 HG3 -0.04 0.13 0.05 -0.04 1.67 1.76 2gq2D1 ARG 193 HD2 -0.21 0.07 -0.01 -0.04 3.22 3.03 2gq2D1 ARG 193 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 2gq2D1 HIS 194 H 0.29 0.40 -0.27 -0.55 8.41 8.29 2gq2D1 HIS 194 HA 0.11 -0.00 0.43 -0.75 4.63 4.42 2gq2D1 HIS 194 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 2gq2D1 HIS 194 HB3 0.13 0.10 0.13 -0.04 3.20 3.51 2gq2D1 HIS 194 HD2 0.29 0.04 -0.17 -0.04 6.97 7.09 2gq2D1 HIS 194 HE1 0.08 -0.04 -0.03 -0.04 7.75 7.72 2gq2D1 PHE 195 H 0.42 0.53 -0.04 -0.55 8.34 8.70 2gq2D1 PHE 195 HA -0.29 0.02 0.45 -0.75 4.62 4.04 2gq2D1 PHE 195 HB2 -0.08 -0.01 0.06 -0.04 3.15 3.08 2gq2D1 PHE 195 HB3 0.26 0.05 0.13 -0.04 3.06 3.46 2gq2D1 PHE 195 HD2 -0.23 0.01 -0.05 -0.04 7.28 6.97 2gq2D1 PHE 195 HE2 0.02 -0.05 -0.11 -0.04 7.38 7.20 2gq2D1 PHE 195 HZ -0.03 -0.07 -0.12 -0.04 7.32 7.07 2gq2D1 ILE 196 H 0.17 0.57 -0.18 -0.55 8.25 8.26 2gq2D1 ILE 196 HA -0.40 -0.02 0.39 -0.75 4.18 3.39 2gq2D1 ILE 196 HB -0.33 0.08 0.08 -0.04 1.89 1.68 2gq2D1 ILE 196 HG12 -0.15 0.05 -0.01 -0.04 1.49 1.34 2gq2D1 ILE 196 HG13 0.22 0.03 -0.01 -0.04 1.21 1.41 2gq2D1 ILE 196 HG23 -0.69 -0.02 -0.21 -0.04 0.93 -0.03 2gq2D1 ILE 196 HD13 -0.06 -0.04 -0.18 -0.04 0.88 0.56 2gq2D1 ALA 197 H 0.05 0.54 -0.15 -0.55 8.40 8.29 2gq2D1 ALA 197 HA 0.18 -0.03 0.20 -0.75 4.34 3.94 2gq2D1 ALA 197 HB3 0.11 0.00 0.12 -0.04 1.41 1.61 2gq2D1 ARG 199 HA -0.10 -0.17 0.27 -0.75 4.34 3.59 2gq2D1 ARG 199 HB2 -0.88 0.11 0.01 -0.04 1.90 1.10 2gq2D1 ARG 199 HB3 -0.26 -0.14 -0.06 -0.04 1.80 1.30 2gq2D1 ARG 199 HG2 -0.16 0.12 0.10 -0.04 1.67 1.70 2gq2D1 ARG 199 HG3 0.02 -0.07 -0.01 -0.04 1.67 1.56 2gq2D1 ARG 199 HD2 0.06 -0.13 -0.01 -0.04 3.22 3.10 2gq2D1 ARG 199 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 2gq2D1 ALA 200 H -0.18 0.76 -0.25 -0.55 8.40 8.18 2gq2D1 ALA 200 HA -0.13 0.08 0.77 -0.75 4.34 4.32 2gq2D1 ALA 200 HB3 -0.14 -0.03 0.02 -0.04 1.41 1.23 2gq2D1 SER 201 H -0.06 0.15 -0.11 -0.55 8.46 7.90 2gq2D1 SER 201 HA -0.04 0.10 0.72 -0.75 4.49 4.52 2gq2D1 SER 201 HB2 -0.04 -0.15 0.18 -0.04 3.95 3.89 2gq2D1 SER 201 HB3 0.00 0.27 0.21 -0.04 3.93 4.36 2gq2D1 GLU 202 H -0.15 0.11 0.15 -0.55 8.60 8.16 2gq2D1 GLU 202 HA -0.07 0.16 0.27 -0.75 4.29 3.90 2gq2D1 GLU 202 HB2 -0.10 -0.01 0.05 -0.04 2.09 1.99 2gq2D1 GLU 202 HB3 -0.12 -0.00 0.09 -0.04 1.99 1.92 2gq2D1 GLU 202 HG2 -0.49 -0.06 0.07 -0.04 2.34 1.82 2gq2D1 GLU 202 HG3 -0.37 0.04 -0.20 -0.04 2.34 1.76 2gq2D1 HIS 203 H -0.22 0.01 -0.22 -0.55 8.41 7.43 2gq2D1 HIS 203 HA -0.00 0.02 0.30 -0.75 4.63 4.19 2gq2D1 HIS 203 HB2 -0.00 0.04 -0.02 -0.04 3.26 3.24 2gq2D1 HIS 203 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 2gq2D1 HIS 203 HD2 0.00 0.06 0.01 -0.04 6.97 7.00 2gq2D1 HIS 203 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2gq2D1 ALA 204 H 0.03 0.29 -0.42 -0.55 8.40 7.75 2gq2D1 ALA 204 HA 0.04 -0.01 0.76 -0.75 4.34 4.38 2gq2D1 ALA 204 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 2gq2D1 ASP 205 H 0.02 0.06 0.15 -0.55 8.40 8.08 2gq2D1 ASP 205 HA 0.01 0.12 0.39 -0.75 4.63 4.39 2gq2D1 ASP 205 HB2 0.01 -0.10 0.14 -0.04 2.71 2.71 2gq2D1 ASP 205 HB3 0.01 0.10 0.16 -0.04 2.70 2.93 2gq2D1 VAL 206 H -0.00 0.09 0.20 -0.55 8.24 7.98 2gq2D1 VAL 206 HA -0.02 0.26 0.13 -0.75 4.13 3.74 2gq2D1 VAL 206 HB -0.01 0.07 0.11 -0.04 2.12 2.25 2gq2D1 VAL 206 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 2gq2D1 VAL 206 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 2gq2D1 GLU 207 H -0.00 0.03 -0.02 -0.55 8.60 8.06 2gq2D1 GLU 207 HA -0.01 0.14 0.46 -0.75 4.29 4.12 2gq2D1 GLU 207 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.17 2gq2D1 GLU 207 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 2gq2D1 GLU 207 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2gq2D1 GLU 207 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 2gq2D1 ILE 208 H 0.01 0.09 -0.12 -0.55 8.25 7.68 2gq2D1 ILE 208 HA 0.05 0.04 0.54 -0.75 4.18 4.05 2gq2D1 ILE 208 HB 0.05 -0.11 0.09 -0.04 1.89 1.88 2gq2D1 ILE 208 HG12 0.12 0.12 -0.06 -0.04 1.49 1.63 2gq2D1 ILE 208 HG13 0.16 -0.05 0.07 -0.04 1.21 1.35 2gq2D1 ILE 208 HG23 0.01 0.08 -0.09 -0.04 0.93 0.89 2gq2D1 ILE 208 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.94 2gq2D1 ARG 209 H -0.02 0.30 -0.27 -0.55 8.46 7.92 2gq2D1 ARG 209 HA -0.10 0.32 0.50 -0.75 4.34 4.31 2gq2D1 ARG 209 HB2 -0.04 0.17 0.02 -0.04 1.90 2.00 2gq2D1 ARG 209 HB3 -0.04 -0.11 0.08 -0.04 1.80 1.70 2gq2D1 ARG 209 HG2 -0.05 -0.05 -0.10 -0.04 1.67 1.43 2gq2D1 ARG 209 HG3 -0.07 -0.09 0.10 -0.04 1.67 1.57 2gq2D1 ARG 209 HD2 -0.05 0.05 -0.02 -0.04 3.22 3.16 2gq2D1 ARG 209 HD3 -0.05 0.20 -0.38 -0.04 3.22 2.95 2gq2D1 ARG 210 H -0.03 0.65 -0.01 -0.55 8.46 8.51 2gq2D1 ARG 210 HA -0.05 0.00 0.44 -0.75 4.34 3.99 2gq2D1 ARG 210 HB2 -0.03 0.03 0.17 -0.04 1.90 2.03 2gq2D1 ARG 210 HB3 -0.02 0.08 0.20 -0.04 1.80 2.02 2gq2D1 ARG 210 HG2 -0.04 -0.01 -0.12 -0.04 1.67 1.46 2gq2D1 ARG 210 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 2gq2D1 ARG 210 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 2gq2D1 ARG 210 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 2gq2D1 LEU 211 H -0.01 0.41 -0.27 -0.55 8.37 7.95 2gq2D1 LEU 211 HA -0.04 -0.01 0.39 -0.75 4.35 3.93 2gq2D1 LEU 211 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2gq2D1 LEU 211 HB3 0.07 0.12 0.15 -0.04 1.64 1.94 2gq2D1 LEU 211 HG 0.19 0.04 -0.35 -0.04 1.64 1.48 2gq2D1 LEU 211 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 2gq2D1 LEU 211 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 2gq2D1 ALA 212 H -0.05 0.72 -0.12 -0.55 8.40 8.41 2gq2D1 ALA 212 HA 0.03 -0.05 0.35 -0.75 4.34 3.92 2gq2D1 ALA 212 HB3 -0.42 0.05 -0.08 -0.04 1.41 0.92 2gq2D1 ILE 213 H -0.10 0.60 -0.26 -0.55 8.25 7.94 2gq2D1 ILE 213 HA -0.12 0.02 0.38 -0.75 4.18 3.70 2gq2D1 ILE 213 HB -0.07 0.07 0.08 -0.04 1.89 1.93 2gq2D1 ILE 213 HG12 -0.08 0.54 0.06 -0.04 1.49 1.96 2gq2D1 ILE 213 HG13 -0.06 -0.09 -0.15 -0.04 1.21 0.87 2gq2D1 ILE 213 HG23 -0.06 -0.03 -0.12 -0.04 0.93 0.67 2gq2D1 ILE 213 HD13 -0.08 -0.00 -0.19 -0.04 0.88 0.57 2gq2D1 GLU 214 H -0.10 0.54 -0.13 -0.55 8.60 8.36 2gq2D1 GLU 214 HA -0.11 0.01 0.45 -0.75 4.29 3.88 2gq2D1 GLU 214 HB2 -0.09 0.03 0.09 -0.04 2.09 2.09 2gq2D1 GLU 214 HB3 -0.13 0.11 0.11 -0.04 1.99 2.04 2gq2D1 GLU 214 HG2 -0.10 -0.03 -0.03 -0.04 2.34 2.14 2gq2D1 GLU 214 HG3 -0.17 -0.03 -0.20 -0.04 2.34 1.90 2gq2D1 CYS 215 H -0.20 0.59 -0.18 -0.55 8.50 8.17 2gq2D1 CYS 215 HA -0.70 -0.02 0.44 -0.75 4.58 3.54 2gq2D1 CYS 215 HB2 -0.10 0.15 0.06 -0.04 2.97 3.04 2gq2D1 CYS 215 HB3 -0.66 -0.07 -0.07 -0.04 2.97 2.13 2gq2D1 LEU 216 H -0.20 0.65 -0.19 -0.55 8.37 8.08 2gq2D1 LEU 216 HA -0.33 -0.05 0.35 -0.75 4.35 3.57 2gq2D1 LEU 216 HB2 -0.26 0.04 0.05 -0.04 1.64 1.42 2gq2D1 LEU 216 HB3 -0.17 0.15 0.16 -0.04 1.64 1.74 2gq2D1 LEU 216 HG -0.09 -0.01 -0.35 -0.04 1.64 1.15 2gq2D1 LEU 216 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.71 2gq2D1 LEU 216 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 2gq2D1 ARG 217 H -0.15 0.63 -0.19 -0.55 8.46 8.21 2gq2D1 ARG 217 HA -0.08 0.00 0.31 -0.75 4.34 3.82 2gq2D1 ARG 217 HB2 -0.09 0.14 0.16 -0.04 1.90 2.07 2gq2D1 ARG 217 HB3 -0.09 0.06 0.11 -0.04 1.80 1.85 2gq2D1 ARG 217 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 2gq2D1 ARG 217 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.59 2gq2D1 ARG 217 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.13 2gq2D1 ARG 217 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2gq2D1 GLN 218 H -0.15 0.48 -0.23 -0.55 8.47 8.02 2gq2D1 GLN 218 HA -0.05 0.01 0.35 -0.75 4.36 3.92 2gq2D1 GLN 218 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 2gq2D1 GLN 218 HB3 0.13 -0.10 0.01 -0.04 2.02 2.02 2gq2D1 GLN 218 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 2gq2D1 GLN 218 HG3 -0.08 0.22 0.08 -0.04 2.39 2.57 2gq2D1 GLN 218 HE21 0.02 0.50 0.10 -0.04 6.97 7.55 2gq2D1 GLN 218 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 2gq2D1 LEU 219 H -0.28 0.77 -0.04 -0.55 8.37 8.27 2gq2D1 LEU 219 HA -0.35 -0.05 0.56 -0.75 4.35 3.76 2gq2D1 LEU 219 HB2 -0.87 0.15 0.08 -0.04 1.64 0.95 2gq2D1 LEU 219 HB3 -1.93 -0.08 -0.08 -0.04 1.64 -0.49 2gq2D1 LEU 219 HG -0.42 0.09 -0.02 -0.04 1.64 1.25 2gq2D1 LEU 219 HD13 -0.72 -0.01 -0.23 -0.04 0.93 -0.08 2gq2D1 LEU 219 HD23 -0.61 -0.03 -0.06 -0.04 0.89 0.14 2gq2D1 ALA 220 H -0.25 0.89 -0.11 -0.55 8.40 8.39 2gq2D1 ALA 220 HA 0.06 -0.03 0.24 -0.75 4.34 3.85 2gq2D1 ALA 220 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2gq2D1 ALA 221 H -0.08 0.28 -0.55 -0.55 8.40 7.50 2gq2D1 ALA 221 HA -0.00 0.05 0.54 -0.75 4.34 4.18 2gq2D1 ALA 221 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2gq2D1 VAL 222 H -0.06 0.29 -0.15 -0.55 8.24 7.77 2gq2D1 VAL 222 HA 0.02 0.12 0.82 -0.75 4.13 4.34 2gq2D1 VAL 222 HB 0.04 -0.12 0.10 -0.04 2.12 2.10 2gq2D1 VAL 222 HG13 -0.03 0.04 0.01 -0.04 0.97 0.95 2gq2D1 VAL 222 HG23 -0.06 0.01 0.09 -0.04 0.95 0.94 2gq2D1 ALA 223 H -0.00 0.77 -0.03 -0.55 8.40 8.59 2gq2D1 ALA 223 HA 0.10 0.13 0.87 -0.75 4.34 4.69 2gq2D1 ALA 223 HB3 0.04 -0.02 0.03 -0.04 1.41 1.43 2gq2D1 PRO 224 HA 0.11 0.15 0.39 -0.51 4.44 4.59 2gq2D1 PRO 224 HB2 0.06 -0.10 0.06 -0.04 2.28 2.26 2gq2D1 PRO 224 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 2gq2D1 PRO 224 HG2 0.05 -0.03 0.03 -0.04 2.03 2.03 2gq2D1 PRO 224 HG3 0.04 0.32 0.04 -0.04 2.03 2.40 2gq2D1 PRO 224 HD2 0.08 -0.02 0.03 -0.04 3.68 3.72 2gq2D1 PRO 224 HD3 0.06 0.19 -0.71 -0.04 3.65 3.15 2gq2D1 ALA 225 H 0.09 0.11 -0.12 -0.55 8.40 7.93 2gq2D1 ALA 225 HA 0.06 0.10 0.35 -0.75 4.34 4.09 2gq2D1 ALA 225 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 2gq2D1 VAL 226 H 0.06 0.12 -0.38 -0.55 8.24 7.49 2gq2D1 VAL 226 HA -0.07 0.11 0.35 -0.75 4.13 3.76 2gq2D1 VAL 226 HB -0.26 0.16 0.03 -0.04 2.12 2.01 2gq2D1 VAL 226 HG13 -0.61 -0.01 -0.07 -0.04 0.97 0.24 2gq2D1 VAL 226 HG23 0.10 -0.04 -0.04 -0.04 0.95 0.93 2gq2D1 PHE 227 H 0.18 0.32 -0.20 -0.55 8.34 8.08 2gq2D1 PHE 227 HA 0.25 0.17 0.82 -0.75 4.62 5.10 2gq2D1 PHE 227 HB2 0.01 0.06 -0.12 -0.04 3.15 3.06 2gq2D1 PHE 227 HB3 0.08 0.00 0.03 -0.04 3.06 3.12 2gq2D1 PHE 227 HD2 -0.06 0.16 -0.11 -0.04 7.28 7.23 2gq2D1 PHE 227 HE2 -0.34 -0.05 -0.16 -0.04 7.38 6.79 2gq2D1 PHE 227 HZ 0.06 -0.06 -0.06 -0.04 7.32 7.22 2gq2D1 ALA 228 H 0.12 0.33 -0.06 -0.55 8.40 8.24 2gq2D1 ALA 228 HA 0.12 0.07 0.46 -0.75 4.34 4.24 2gq2D1 ALA 228 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 2gq2D1 ASP 229 H 0.02 0.13 -0.23 -0.55 8.40 7.77 2gq2D1 ASP 229 HA -0.03 0.04 0.36 -0.75 4.63 4.25 2gq2D1 ASP 229 HB2 -0.16 -0.07 0.05 -0.04 2.71 2.50 2gq2D1 ASP 229 HB3 -0.07 0.02 0.05 -0.04 2.70 2.66 2gq2D1 PHE 230 H 0.18 0.25 -0.56 -0.55 8.34 7.66 2gq2D1 PHE 230 HA 0.02 0.12 0.54 -0.75 4.62 4.55 2gq2D1 PHE 230 HB2 0.08 0.20 0.04 -0.04 3.15 3.43 2gq2D1 PHE 230 HB3 0.03 -0.05 -0.21 -0.04 3.06 2.79 2gq2D1 PHE 230 HD2 0.08 0.02 -0.22 -0.04 7.28 7.13 2gq2D1 PHE 230 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.26 2gq2D1 PHE 230 HZ 0.04 0.12 -0.00 -0.04 7.32 7.43 2gq2D1 GLU 231 H 0.10 0.51 0.26 -0.55 8.60 8.92 2gq2D1 GLU 231 HA 0.07 0.17 0.93 -0.75 4.29 4.71 2gq2D1 VAL 232 H 0.04 0.17 0.12 -0.55 8.24 8.03 2gq2D1 VAL 232 HA 0.02 0.31 1.04 -0.75 4.13 4.76 2gq2D1 VAL 232 HB 0.01 -0.06 0.14 -0.04 2.12 2.17 2gq2D1 VAL 232 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2gq2D1 VAL 232 HG23 0.00 0.01 -0.09 -0.04 0.95 0.84 2gq2D1 THR 233 H 0.01 0.49 0.30 -0.55 8.28 8.53 2gq2D1 THR 233 HA -0.00 0.15 0.87 -0.75 4.39 4.66 2gq2D1 THR 233 HB -0.00 0.01 0.07 -0.04 4.32 4.35 2gq2D1 THR 233 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 2gq2D1 THR 234 H -0.01 0.16 0.17 -0.55 8.28 8.05 2gq2D1 THR 234 HA -0.01 0.20 0.96 -0.75 4.39 4.78 2gq2D1 THR 234 HB -0.01 0.01 -0.02 -0.04 4.32 4.26 2gq2D1 THR 234 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2gq2D1 LEU 235 H -0.02 0.78 0.28 -0.55 8.37 8.87 2gq2D1 LEU 235 HA -0.01 0.18 0.69 -0.75 4.35 4.45 2gq2D1 LEU 235 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 2gq2D1 LEU 235 HB3 -0.02 -0.20 0.18 -0.04 1.64 1.56 2gq2D1 LEU 235 HG -0.02 0.08 -0.17 -0.04 1.64 1.48 2gq2D1 LEU 235 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2gq2D1 LEU 235 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2gq2D1 ALA 236 H -0.01 0.16 0.16 -0.55 8.40 8.16 2gq2D1 ALA 236 HA -0.01 0.17 0.50 -0.75 4.34 4.25 2gq2D1 ALA 236 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2gq2D1 ASP 237 H -0.01 0.02 -0.18 -0.55 8.40 7.68 2gq2D1 ASP 237 HA -0.01 0.25 0.81 -0.75 4.63 4.93 2gq2D1 ASP 237 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 2gq2D1 ASP 237 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 2gq2D1 GLY 238 H -0.01 0.31 -0.43 -0.55 8.43 7.76 2gq2D1 GLY 238 HA2 -0.01 0.06 0.24 -0.51 4.01 3.80 2gq2D1 GLY 238 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 2gq2D1 THR 239 H -0.01 -0.12 -0.31 -0.55 8.28 7.29 2gq2D1 THR 239 HA -0.02 0.19 0.69 -0.75 4.39 4.50 2gq2D1 THR 239 HB -0.02 -0.01 -0.09 -0.04 4.32 4.16 2gq2D1 THR 239 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 2gq2D1 GLU 240 H -0.03 0.15 0.14 -0.55 8.60 8.32 2gq2D1 GLU 240 HA -0.02 0.17 1.02 -0.75 4.29 4.71 2gq2D1 GLU 240 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 2gq2D1 GLU 240 HB3 -0.03 0.12 -0.00 -0.04 1.99 2.04 2gq2D1 GLU 240 HG2 -0.02 0.01 -0.19 -0.04 2.34 2.11 2gq2D1 GLU 240 HG3 -0.02 -0.04 -0.16 -0.04 2.34 2.08 2gq2D1 VAL 241 H -0.02 0.78 0.41 -0.55 8.24 8.86 2gq2D1 VAL 241 HA -0.04 0.34 0.73 -0.75 4.13 4.41 2gq2D1 VAL 241 HB -0.03 -0.07 -0.01 -0.04 2.12 1.97 2gq2D1 VAL 241 HG13 -0.03 0.03 0.04 -0.04 0.97 0.96 2gq2D1 VAL 241 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.60 2gq2D1 ALA 242 H -0.01 0.68 0.23 -0.55 8.40 8.74 2gq2D1 ALA 242 HA 0.05 0.31 0.81 -0.75 4.34 4.75 2gq2D1 ALA 242 HB3 0.02 -0.01 -0.15 -0.04 1.41 1.23 2gq2D1 THR 243 H 0.12 0.44 0.26 -0.55 8.28 8.55 2gq2D1 THR 243 HA 0.15 0.16 0.71 -0.75 4.39 4.66 2gq2D1 THR 243 HB 0.03 0.02 -0.20 -0.04 4.32 4.13 2gq2D1 THR 243 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 2gq2D1 SER 244 H -0.05 0.23 0.05 -0.55 8.46 8.14 2gq2D1 SER 244 HA -0.19 0.49 0.77 -0.75 4.49 4.80 2gq2D1 SER 244 HB2 -1.14 0.01 -0.25 -0.04 3.95 2.53 2gq2D1 SER 244 HB3 -0.48 -0.02 0.01 -0.04 3.93 3.39