============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 16.184 59.362 36.999 -99.200 -91.000 PHE 19 1.000 8.740 58.975 25.131 -99.200 -91.000 TYR 44 0.840 16.981 68.526 22.771 -99.200 -91.000 TRP 45 1.040 26.851 66.255 26.740 -99.200 -91.000 TRP6 45 1.020 28.180 68.078 26.032 -99.200 -91.000 HIS 46 0.900 23.530 62.321 29.161 -99.200 -91.000 PHE 47 1.000 19.363 59.596 25.589 -99.200 -91.000 PHE 54 1.000 10.610 54.114 20.711 -99.200 -91.000 TRP 58 1.040 14.498 47.598 20.592 -99.200 -91.000 TRP6 58 1.020 12.981 49.400 20.399 -99.200 -91.000 TYR 72 0.840 17.026 30.969 31.395 -99.200 -91.000 PHE 76 1.000 17.504 23.913 31.766 -99.200 -91.000 HIS 90 0.900 14.013 36.550 31.857 -99.200 -91.000 PHE 109 1.000 3.295 44.432 20.853 -99.200 -91.000 HIS 110 0.900 -1.577 48.006 23.653 -99.200 -91.000 PHE 114 1.000 5.277 51.778 15.527 -99.200 -91.000 TYR 133 0.840 10.082 36.658 11.263 -99.200 -91.000 HIS 142 0.900 22.052 23.623 18.966 -99.200 -91.000 TYR 165 0.840 1.708 30.539 21.491 -99.200 -91.000 TRP 173 1.040 -1.137 40.207 31.121 -99.200 -91.000 TRP6 173 1.020 0.313 41.819 32.065 -99.200 -91.000 PHE 175 1.000 -7.058 46.703 23.879 -99.200 -91.000 PHE 180 1.000 -3.903 36.721 28.775 -99.200 -91.000 TYR 189 0.840 -0.645 31.373 28.211 -99.200 -91.000 TYR 197 0.840 7.620 25.143 16.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qopA1 LYS 6 HB2 0.01 0.02 0.03 -0.04 1.87 1.88 2qopA1 LYS 6 HB3 -0.00 -0.21 0.04 -0.04 1.79 1.57 2qopA1 LYS 6 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 2qopA1 LYS 6 HG3 -0.03 0.04 0.03 -0.04 1.46 1.45 2qopA1 LYS 6 HD2 -0.03 0.05 0.02 -0.04 1.69 1.70 2qopA1 LYS 6 HD3 -0.02 -0.10 0.04 -0.04 1.68 1.57 2qopA1 LYS 6 HE2 -0.01 0.05 0.04 -0.04 2.99 3.03 2qopA1 LYS 6 HE3 -0.01 0.05 0.03 -0.04 2.99 3.01 2qopA1 GLN 7 H 0.01 0.12 0.18 -0.55 8.47 8.23 2qopA1 GLN 7 HA 0.02 0.28 0.96 -0.75 4.36 4.87 2qopA1 GLN 7 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 2qopA1 GLN 7 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 2qopA1 GLN 7 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 2qopA1 GLN 7 HG3 0.00 0.10 -0.00 -0.04 2.39 2.44 2qopA1 GLN 7 HE21 -0.00 0.06 0.05 -0.04 6.97 7.04 2qopA1 GLN 7 HE22 -0.00 0.01 0.06 -0.04 7.69 7.72 2qopA1 GLU 8 H 0.00 0.05 0.14 -0.55 8.60 8.25 2qopA1 GLU 8 HA 0.00 0.19 0.68 -0.75 4.29 4.40 2qopA1 GLU 8 HB2 -0.01 0.09 0.12 -0.04 2.09 2.24 2qopA1 GLU 8 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 2qopA1 GLU 8 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 2qopA1 GLU 8 HG3 -0.01 0.11 0.00 -0.04 2.34 2.40 2qopA1 ALA 9 H 0.03 0.04 -0.34 -0.55 8.40 7.58 2qopA1 ALA 9 HA 0.07 0.16 0.54 -0.75 4.34 4.36 2qopA1 ALA 9 HB3 0.07 0.05 -0.02 -0.04 1.41 1.47 2qopA1 GLN 10 H 0.05 0.15 -0.26 -0.55 8.47 7.86 2qopA1 GLN 10 HA 0.04 0.13 0.60 -0.75 4.36 4.38 2qopA1 GLN 10 HB2 0.03 0.10 0.09 -0.04 2.15 2.33 2qopA1 GLN 10 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 2qopA1 GLN 10 HG2 0.04 0.05 0.03 -0.04 2.40 2.49 2qopA1 GLN 10 HG3 0.07 0.01 -0.00 -0.04 2.39 2.43 2qopA1 GLN 10 HE21 0.04 0.10 0.09 -0.04 6.97 7.16 2qopA1 GLN 10 HE22 0.04 0.00 0.04 -0.04 7.69 7.73 2qopA1 GLU 11 H 0.02 0.10 -0.34 -0.55 8.60 7.83 2qopA1 GLU 11 HA 0.01 0.10 0.50 -0.75 4.29 4.14 2qopA1 GLU 11 HB2 0.00 0.08 0.20 -0.04 2.09 2.32 2qopA1 GLU 11 HB3 -0.01 0.13 0.13 -0.04 1.99 2.20 2qopA1 GLU 11 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 2qopA1 GLU 11 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2qopA1 THR 12 H 0.00 0.33 -0.27 -0.55 8.28 7.80 2qopA1 THR 12 HA 0.04 0.11 0.55 -0.75 4.39 4.33 2qopA1 THR 12 HB 0.04 -0.02 0.02 -0.04 4.32 4.32 2qopA1 THR 12 HG23 -0.00 0.04 0.04 -0.04 1.22 1.26 2qopA1 ARG 13 H -0.08 0.17 -0.51 -0.55 8.46 7.49 2qopA1 ARG 13 HA -0.38 0.04 0.40 -0.75 4.34 3.65 2qopA1 ARG 13 HB2 -0.24 0.12 0.19 -0.04 1.90 1.93 2qopA1 ARG 13 HB3 -0.06 0.16 0.15 -0.04 1.80 2.00 2qopA1 ARG 13 HG2 -0.05 -0.03 -0.12 -0.04 1.67 1.43 2qopA1 ARG 13 HG3 -0.43 -0.03 0.04 -0.04 1.67 1.22 2qopA1 ARG 13 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 2qopA1 ARG 13 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2qopA1 GLN 14 H 0.01 0.38 -0.18 -0.55 8.47 8.13 2qopA1 GLN 14 HA 0.06 0.07 0.59 -0.75 4.36 4.32 2qopA1 GLN 14 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 2qopA1 GLN 14 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2qopA1 GLN 14 HG2 0.03 0.06 0.09 -0.04 2.40 2.54 2qopA1 GLN 14 HG3 0.06 0.07 -0.09 -0.04 2.39 2.39 2qopA1 GLN 14 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2qopA1 GLN 14 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2qopA1 HIS 15 H 0.11 0.22 -0.45 -0.55 8.41 7.74 2qopA1 HIS 15 HA -0.01 0.05 0.53 -0.75 4.63 4.45 2qopA1 HIS 15 HB2 -0.01 0.08 0.15 -0.04 3.26 3.44 2qopA1 HIS 15 HB3 -0.01 0.14 0.14 -0.04 3.20 3.42 2qopA1 HIS 15 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.94 2qopA1 HIS 15 HE1 -0.01 0.12 0.14 -0.04 7.75 7.96 2qopA1 ILE 16 H 0.05 0.43 -0.23 -0.55 8.25 7.94 2qopA1 ILE 16 HA -0.09 0.07 0.57 -0.75 4.18 3.97 2qopA1 ILE 16 HB 0.22 0.18 0.12 -0.04 1.89 2.37 2qopA1 ILE 16 HG12 0.03 0.38 0.12 -0.04 1.49 1.98 2qopA1 ILE 16 HG13 0.13 -0.06 0.01 -0.04 1.21 1.25 2qopA1 ILE 16 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 2qopA1 ILE 16 HD13 0.07 -0.03 -0.07 -0.04 0.88 0.81 2qopA1 LEU 17 H 0.03 0.30 -0.23 -0.55 8.37 7.92 2qopA1 LEU 17 HA -0.11 0.02 0.41 -0.75 4.35 3.91 2qopA1 LEU 17 HB2 0.01 0.18 0.15 -0.04 1.64 1.94 2qopA1 LEU 17 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 2qopA1 LEU 17 HG 0.21 0.15 0.11 -0.04 1.64 2.07 2qopA1 LEU 17 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.96 2qopA1 LEU 17 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2qopA1 ASP 18 H -0.07 0.36 -0.29 -0.55 8.40 7.85 2qopA1 ASP 18 HA -0.07 0.05 0.54 -0.75 4.63 4.40 2qopA1 ASP 18 HB2 -0.10 0.08 0.15 -0.04 2.71 2.80 2qopA1 ASP 18 HB3 -0.05 -0.02 0.00 -0.04 2.70 2.59 2qopA1 VAL 19 H -0.24 0.47 -0.16 -0.55 8.24 7.76 2qopA1 VAL 19 HA -0.18 0.08 0.48 -0.75 4.13 3.75 2qopA1 VAL 19 HB -0.28 0.07 0.21 -0.04 2.12 2.09 2qopA1 VAL 19 HG13 -0.17 -0.03 -0.22 -0.04 0.97 0.51 2qopA1 VAL 19 HG23 -0.43 0.00 0.02 -0.04 0.95 0.51 2qopA1 ALA 20 H -0.21 0.71 -0.06 -0.55 8.40 8.30 2qopA1 ALA 20 HA -0.56 0.02 0.43 -0.75 4.34 3.48 2qopA1 ALA 20 HB3 -0.25 0.00 0.04 -0.04 1.41 1.16 2qopA1 LEU 21 H -0.11 0.41 -0.25 -0.55 8.37 7.88 2qopA1 LEU 21 HA 0.13 0.01 0.32 -0.75 4.35 4.06 2qopA1 LEU 21 HB2 -0.05 0.15 0.15 -0.04 1.64 1.86 2qopA1 LEU 21 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.62 2qopA1 LEU 21 HG -0.00 0.01 -0.18 -0.04 1.64 1.43 2qopA1 LEU 21 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.78 2qopA1 LEU 21 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 2qopA1 ARG 22 H -0.12 0.22 -0.62 -0.55 8.46 7.40 2qopA1 ARG 22 HA -0.03 0.06 0.57 -0.75 4.34 4.19 2qopA1 ARG 22 HB2 -0.08 0.25 0.19 -0.04 1.90 2.21 2qopA1 ARG 22 HB3 -0.10 0.08 0.11 -0.04 1.80 1.85 2qopA1 ARG 22 HG2 -0.04 -0.03 -0.00 -0.04 1.67 1.56 2qopA1 ARG 22 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 2qopA1 ARG 22 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 2qopA1 ARG 22 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2qopA1 LEU 23 H -0.21 0.57 -0.01 -0.55 8.37 8.17 2qopA1 LEU 23 HA -0.08 0.03 0.49 -0.75 4.35 4.04 2qopA1 LEU 23 HB2 -0.38 0.06 0.13 -0.04 1.64 1.42 2qopA1 LEU 23 HB3 -0.20 -0.05 -0.04 -0.04 1.64 1.32 2qopA1 LEU 23 HG -0.14 0.06 0.02 -0.04 1.64 1.54 2qopA1 LEU 23 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 2qopA1 LEU 23 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.77 2qopA1 PHE 24 H -0.18 0.61 -0.14 -0.55 8.34 8.09 2qopA1 PHE 24 HA -0.01 0.27 0.35 -0.75 4.62 4.47 2qopA1 PHE 24 HB2 0.02 0.06 -0.02 -0.04 3.15 3.18 2qopA1 PHE 24 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.97 2qopA1 PHE 24 HD2 0.02 0.17 -0.15 -0.04 7.28 7.27 2qopA1 PHE 24 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.32 2qopA1 PHE 24 HZ -0.05 -0.10 -0.07 -0.04 7.32 7.07 2qopA1 SER 25 H 0.06 0.23 -0.67 -0.55 8.46 7.54 2qopA1 SER 25 HA 0.09 0.15 0.72 -0.75 4.49 4.70 2qopA1 SER 25 HB2 0.05 -0.02 0.04 -0.04 3.95 3.98 2qopA1 SER 25 HB3 0.07 0.06 0.05 -0.04 3.93 4.07 2qopA1 GLN 26 H 0.02 0.20 -0.02 -0.55 8.47 8.11 2qopA1 GLN 26 HA 0.00 0.12 0.57 -0.75 4.36 4.30 2qopA1 GLN 26 HB2 -0.01 0.02 0.18 -0.04 2.15 2.30 2qopA1 GLN 26 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.94 2qopA1 GLN 26 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 2qopA1 GLN 26 HG3 -0.01 0.02 0.02 -0.04 2.39 2.37 2qopA1 GLN 26 HE21 -0.02 -0.02 0.06 -0.04 6.97 6.95 2qopA1 GLN 26 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2qopA1 GLN 27 H 0.03 0.39 0.01 -0.55 8.47 8.35 2qopA1 GLN 27 HA 0.02 0.21 0.85 -0.75 4.36 4.68 2qopA1 GLN 27 HB2 0.02 -0.06 0.08 -0.04 2.15 2.15 2qopA1 GLN 27 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.89 2qopA1 GLN 27 HG2 0.00 0.03 0.05 -0.04 2.40 2.45 2qopA1 GLN 27 HG3 0.04 0.10 -0.17 -0.04 2.39 2.32 2qopA1 GLN 27 HE21 0.01 -0.05 0.00 -0.04 6.97 6.88 2qopA1 GLN 27 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 2qopA1 GLY 28 H 0.08 0.11 -0.37 -0.55 8.43 7.70 2qopA1 GLY 28 HA2 0.06 0.36 0.34 -0.51 4.01 4.26 2qopA1 GLY 28 HA3 0.03 -0.04 0.42 -0.51 4.01 3.91 2qopA1 VAL 29 H -0.08 0.10 0.15 -0.55 8.24 7.87 2qopA1 VAL 29 HA -0.04 0.25 0.83 -0.75 4.13 4.43 2qopA1 VAL 29 HB -0.38 -0.14 0.08 -0.04 2.12 1.64 2qopA1 VAL 29 HG13 -0.85 -0.02 0.05 -0.04 0.97 0.11 2qopA1 VAL 29 HG23 -0.61 0.09 0.06 -0.04 0.95 0.46 2qopA1 SER 30 H -0.06 0.10 0.07 -0.55 8.46 8.03 2qopA1 SER 30 HA -0.06 -0.01 0.40 -0.75 4.49 4.06 2qopA1 SER 30 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 2qopA1 SER 30 HB3 -0.05 -0.04 0.08 -0.04 3.93 3.88 2qopA1 SER 31 H 0.02 0.21 -0.30 -0.55 8.46 7.84 2qopA1 SER 31 HA 0.02 0.15 0.76 -0.75 4.49 4.67 2qopA1 SER 31 HB2 0.02 -0.02 0.15 -0.04 3.95 4.05 2qopA1 SER 31 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 2qopA1 THR 32 H 0.07 0.32 -0.62 -0.55 8.28 7.49 2qopA1 THR 32 HA 0.06 0.10 0.85 -0.75 4.39 4.64 2qopA1 THR 32 HB 0.37 -0.01 0.07 -0.04 4.32 4.70 2qopA1 THR 32 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.00 2qopA1 SER 33 H 0.06 0.13 0.04 -0.55 8.46 8.13 2qopA1 SER 33 HA 0.08 0.21 0.67 -0.75 4.49 4.70 2qopA1 SER 33 HB2 0.09 -0.10 0.17 -0.04 3.95 4.07 2qopA1 SER 33 HB3 0.06 0.14 0.05 -0.04 3.93 4.14 2qopA1 LEU 34 H 0.08 0.18 0.14 -0.55 8.37 8.22 2qopA1 LEU 34 HA -0.02 0.16 0.42 -0.75 4.35 4.16 2qopA1 LEU 34 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.63 2qopA1 LEU 34 HB3 -0.28 0.05 -0.04 -0.04 1.64 1.33 2qopA1 LEU 34 HG -0.08 0.05 -0.07 -0.04 1.64 1.50 2qopA1 LEU 34 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2qopA1 LEU 34 HD23 -0.58 0.04 -0.19 -0.04 0.89 0.12 2qopA1 GLY 35 H 0.10 0.07 -0.21 -0.55 8.43 7.84 2qopA1 GLY 35 HA2 0.10 0.07 0.51 -0.51 4.01 4.18 2qopA1 GLY 35 HA3 0.09 0.09 0.25 -0.51 4.01 3.93 2qopA1 GLU 36 H 0.03 0.14 -0.34 -0.55 8.60 7.89 2qopA1 GLU 36 HA 0.00 0.13 0.49 -0.75 4.29 4.17 2qopA1 GLU 36 HB2 -0.00 0.13 0.04 -0.04 2.09 2.22 2qopA1 GLU 36 HB3 -0.02 0.10 -0.02 -0.04 1.99 2.01 2qopA1 GLU 36 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2qopA1 GLU 36 HG3 0.03 -0.18 0.00 -0.04 2.34 2.15 2qopA1 ILE 37 H -0.03 0.16 -0.34 -0.55 8.25 7.49 2qopA1 ILE 37 HA -0.12 0.15 0.40 -0.75 4.18 3.85 2qopA1 ILE 37 HB -0.07 0.06 -0.01 -0.04 1.89 1.83 2qopA1 ILE 37 HG12 -0.08 0.17 0.00 -0.04 1.49 1.53 2qopA1 ILE 37 HG13 -0.14 -0.06 -0.08 -0.04 1.21 0.90 2qopA1 ILE 37 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2qopA1 ILE 37 HD13 -0.48 0.01 -0.13 -0.04 0.88 0.24 2qopA1 ALA 38 H 0.01 0.17 -0.44 -0.55 8.40 7.60 2qopA1 ALA 38 HA 0.04 -0.00 0.29 -0.75 4.34 3.92 2qopA1 ALA 38 HB3 0.06 0.05 -0.02 -0.04 1.41 1.46 2qopA1 LYS 39 H 0.02 0.34 -0.10 -0.55 8.42 8.12 2qopA1 LYS 39 HA 0.02 0.01 0.74 -0.75 4.32 4.33 2qopA1 LYS 39 HB2 0.02 0.06 0.18 -0.04 1.87 2.09 2qopA1 LYS 39 HB3 0.01 0.03 0.20 -0.04 1.79 1.99 2qopA1 LYS 39 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 2qopA1 LYS 39 HG3 0.03 -0.05 0.05 -0.04 1.46 1.44 2qopA1 LYS 39 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2qopA1 LYS 39 HD3 0.02 -0.03 0.00 -0.04 1.68 1.62 2qopA1 LYS 39 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 2qopA1 LYS 39 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 2qopA1 ALA 40 H 0.00 0.07 -0.35 -0.55 8.40 7.57 2qopA1 ALA 40 HA -0.01 0.12 0.54 -0.75 4.34 4.23 2qopA1 ALA 40 HB3 -0.06 0.07 -0.04 -0.04 1.41 1.34 2qopA1 ALA 41 H -0.01 0.22 0.19 -0.55 8.40 8.26 2qopA1 ALA 41 HA 0.06 0.19 0.81 -0.75 4.34 4.65 2qopA1 ALA 41 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2qopA1 GLY 42 H 0.04 -0.03 0.09 -0.55 8.43 7.98 2qopA1 GLY 42 HA2 0.03 -0.01 0.27 -0.51 4.01 3.80 2qopA1 GLY 42 HA3 0.05 0.14 0.62 -0.51 4.01 4.31 2qopA1 VAL 43 H 0.04 0.44 0.25 -0.55 8.24 8.42 2qopA1 VAL 43 HA 0.04 0.11 0.70 -0.75 4.13 4.23 2qopA1 VAL 43 HB 0.08 0.09 -0.35 -0.04 2.12 1.90 2qopA1 VAL 43 HG13 0.08 0.06 -0.12 -0.04 0.97 0.95 2qopA1 VAL 43 HG23 0.08 -0.03 0.04 -0.04 0.95 1.00 2qopA1 THR 44 H 0.04 0.12 0.13 -0.55 8.28 8.03 2qopA1 THR 44 HA 0.05 0.20 0.62 -0.75 4.39 4.50 2qopA1 THR 44 HB 0.04 -0.12 0.14 -0.04 4.32 4.34 2qopA1 THR 44 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 2qopA1 ARG 45 H 0.08 0.23 0.19 -0.55 8.46 8.40 2qopA1 ARG 45 HA 0.16 0.13 0.53 -0.75 4.34 4.41 2qopA1 ARG 45 HB2 0.10 0.07 0.16 -0.04 1.90 2.19 2qopA1 ARG 45 HB3 0.10 0.04 0.08 -0.04 1.80 1.98 2qopA1 ARG 45 HG2 0.24 0.04 -0.05 -0.04 1.67 1.86 2qopA1 ARG 45 HG3 0.30 -0.01 0.01 -0.04 1.67 1.93 2qopA1 ARG 45 HD2 0.19 -0.05 -0.00 -0.04 3.22 3.31 2qopA1 ARG 45 HD3 0.12 0.01 0.06 -0.04 3.22 3.37 2qopA1 GLY 46 H 0.09 0.07 -0.13 -0.55 8.43 7.92 2qopA1 GLY 46 HA2 0.15 0.16 0.50 -0.51 4.01 4.30 2qopA1 GLY 46 HA3 0.08 0.08 0.26 -0.51 4.01 3.93 2qopA1 ALA 47 H 0.12 0.16 -0.46 -0.55 8.40 7.67 2qopA1 ALA 47 HA 0.09 0.20 0.72 -0.75 4.34 4.60 2qopA1 ALA 47 HB3 0.04 0.03 0.04 -0.04 1.41 1.49 2qopA1 ILE 48 H 0.20 0.20 -0.15 -0.55 8.25 7.95 2qopA1 ILE 48 HA 0.29 0.11 0.55 -0.75 4.18 4.38 2qopA1 ILE 48 HB 0.13 0.06 0.04 -0.04 1.89 2.08 2qopA1 ILE 48 HG12 0.05 -0.03 -0.03 -0.04 1.49 1.44 2qopA1 ILE 48 HG13 0.21 -0.01 0.05 -0.04 1.21 1.42 2qopA1 ILE 48 HG23 0.04 0.06 -0.05 -0.04 0.93 0.93 2qopA1 ILE 48 HD13 0.01 0.06 -0.12 -0.04 0.88 0.80 2qopA1 TYR 49 H 0.36 0.20 -0.28 -0.55 8.29 8.02 2qopA1 TYR 49 HA 0.17 0.32 0.69 -0.75 4.56 4.99 2qopA1 TYR 49 HB2 0.12 0.02 0.05 -0.04 3.06 3.20 2qopA1 TYR 49 HB3 0.09 0.03 0.07 -0.04 2.98 3.13 2qopA1 TYR 49 HD2 0.09 0.26 0.09 -0.04 7.15 7.56 2qopA1 TYR 49 HE2 0.07 -0.07 -0.01 -0.04 6.85 6.80 2qopA1 TRP 50 H 0.35 0.01 -0.64 -0.55 7.97 7.15 2qopA1 TRP 50 HA -0.02 0.10 0.52 -0.75 4.62 4.48 2qopA1 TRP 50 HB2 -0.05 0.07 0.12 -0.04 3.23 3.33 2qopA1 TRP 50 HB3 -0.22 0.16 0.11 -0.04 3.23 3.24 2qopA1 TRP 50 HD1 -0.53 0.01 -0.26 -0.04 7.22 6.39 2qopA1 TRP 50 HE1 -0.13 -0.03 -0.05 -0.04 10.20 9.96 2qopA1 TRP 50 HE3 -0.02 0.04 0.01 -0.04 7.59 7.58 2qopA1 TRP 50 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.33 2qopA1 TRP 50 HZ3 -0.02 -0.01 -0.00 -0.04 7.13 7.06 2qopA1 TRP 50 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 2qopA1 HIS 51 H 0.17 0.17 -0.20 -0.55 8.41 8.01 2qopA1 HIS 51 HA -0.15 0.08 0.50 -0.75 4.63 4.31 2qopA1 HIS 51 HB2 -0.21 0.04 0.11 -0.04 3.26 3.17 2qopA1 HIS 51 HB3 -0.90 -0.03 -0.01 -0.04 3.20 2.22 2qopA1 HIS 51 HD2 0.11 0.10 0.01 -0.04 6.97 7.14 2qopA1 HIS 51 HE1 0.06 -0.03 -0.08 -0.04 7.75 7.65 2qopA1 PHE 52 H 0.15 0.35 -0.14 -0.55 8.34 8.14 2qopA1 PHE 52 HA 0.05 0.15 0.81 -0.75 4.62 4.88 2qopA1 PHE 52 HB2 -0.01 0.08 -0.03 -0.04 3.15 3.15 2qopA1 PHE 52 HB3 0.03 -0.18 -0.13 -0.04 3.06 2.74 2qopA1 PHE 52 HD2 0.06 0.08 -0.08 -0.04 7.28 7.30 2qopA1 PHE 52 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 2qopA1 PHE 52 HZ -0.01 0.08 -0.01 -0.04 7.32 7.34 2qopA1 LYS 53 H 0.17 0.03 0.08 -0.55 8.42 8.14 2qopA1 LYS 53 HA 0.12 0.26 0.46 -0.75 4.32 4.41 2qopA1 LYS 53 HB2 0.06 0.08 0.09 -0.04 1.87 2.07 2qopA1 LYS 53 HB3 0.09 -0.21 0.14 -0.04 1.79 1.77 2qopA1 LYS 53 HG2 0.08 -0.05 -0.11 -0.04 1.46 1.34 2qopA1 LYS 53 HG3 0.05 0.09 0.03 -0.04 1.46 1.60 2qopA1 LYS 53 HD2 0.04 -0.08 -0.00 -0.04 1.69 1.61 2qopA1 LYS 53 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 2qopA1 LYS 53 HE2 0.00 0.05 -0.00 -0.04 2.99 2.99 2qopA1 LYS 53 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2qopA1 ASP 54 H 0.11 -0.08 0.06 -0.55 8.40 7.95 2qopA1 ASP 54 HA 0.11 0.29 0.61 -0.75 4.63 4.89 2qopA1 ASP 54 HB2 0.08 -0.21 0.26 -0.04 2.71 2.79 2qopA1 ASP 54 HB3 0.11 0.25 -0.04 -0.04 2.70 2.99 2qopA1 LYS 55 H 0.04 0.21 0.17 -0.55 8.42 8.29 2qopA1 LYS 55 HA 0.01 0.19 0.51 -0.75 4.32 4.28 2qopA1 LYS 55 HB2 -0.02 -0.07 0.15 -0.04 1.87 1.90 2qopA1 LYS 55 HB3 -0.09 0.07 0.01 -0.04 1.79 1.73 2qopA1 LYS 55 HG2 0.03 -0.06 0.09 -0.04 1.46 1.47 2qopA1 LYS 55 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 2qopA1 LYS 55 HD2 -0.08 0.05 0.05 -0.04 1.69 1.67 2qopA1 LYS 55 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 2qopA1 LYS 55 HE2 0.07 0.39 0.15 -0.04 2.99 3.56 2qopA1 LYS 55 HE3 0.05 -0.19 0.08 -0.04 2.99 2.89 2qopA1 SER 56 H 0.03 0.09 0.00 -0.55 8.46 8.03 2qopA1 SER 56 HA 0.06 0.15 0.48 -0.75 4.49 4.43 2qopA1 SER 56 HB2 0.04 -0.00 0.07 -0.04 3.95 4.02 2qopA1 SER 56 HB3 0.04 0.06 0.02 -0.04 3.93 4.01 2qopA1 ASP 57 H 0.08 -0.01 -0.24 -0.55 8.40 7.69 2qopA1 ASP 57 HA 0.12 0.16 0.45 -0.75 4.63 4.61 2qopA1 ASP 57 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 2qopA1 ASP 57 HB3 0.16 -0.14 0.11 -0.04 2.70 2.80 2qopA1 LEU 58 H 0.06 0.30 -0.27 -0.55 8.37 7.91 2qopA1 LEU 58 HA -0.44 0.11 0.52 -0.75 4.35 3.78 2qopA1 LEU 58 HB2 -0.25 0.03 0.06 -0.04 1.64 1.43 2qopA1 LEU 58 HB3 -0.02 0.08 0.11 -0.04 1.64 1.77 2qopA1 LEU 58 HG -0.07 0.01 -0.22 -0.04 1.64 1.32 2qopA1 LEU 58 HD13 -0.92 0.01 -0.05 -0.04 0.93 -0.07 2qopA1 LEU 58 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2qopA1 PHE 59 H 0.19 0.21 -0.29 -0.55 8.34 7.90 2qopA1 PHE 59 HA 0.06 0.13 0.51 -0.75 4.62 4.56 2qopA1 PHE 59 HB2 -0.06 0.13 0.14 -0.04 3.15 3.32 2qopA1 PHE 59 HB3 0.03 -0.01 0.09 -0.04 3.06 3.13 2qopA1 PHE 59 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.18 2qopA1 PHE 59 HE2 0.06 0.05 -0.03 -0.04 7.38 7.42 2qopA1 PHE 59 HZ 0.04 0.04 -0.04 -0.04 7.32 7.33 2qopA1 SER 60 H 0.18 0.39 -0.15 -0.55 8.46 8.34 2qopA1 SER 60 HA 0.20 0.08 0.58 -0.75 4.49 4.60 2qopA1 SER 60 HB2 0.11 0.03 0.10 -0.04 3.95 4.15 2qopA1 SER 60 HB3 0.07 -0.01 0.05 -0.04 3.93 4.00 2qopA1 GLU 61 H 0.14 0.29 -0.37 -0.55 8.60 8.10 2qopA1 GLU 61 HA 0.15 0.07 0.46 -0.75 4.29 4.21 2qopA1 GLU 61 HB2 0.30 0.20 0.16 -0.04 2.09 2.71 2qopA1 GLU 61 HB3 0.21 0.08 0.01 -0.04 1.99 2.26 2qopA1 GLU 61 HG2 0.48 0.03 0.00 -0.04 2.34 2.80 2qopA1 GLU 61 HG3 0.19 -0.06 0.07 -0.04 2.34 2.50 2qopA1 ILE 62 H 0.04 0.24 -0.53 -0.55 8.25 7.45 2qopA1 ILE 62 HA -0.10 0.05 0.47 -0.75 4.18 3.85 2qopA1 ILE 62 HB -0.50 0.10 0.08 -0.04 1.89 1.54 2qopA1 ILE 62 HG12 -0.12 0.05 0.12 -0.04 1.49 1.49 2qopA1 ILE 62 HG13 -0.36 -0.00 0.10 -0.04 1.21 0.91 2qopA1 ILE 62 HG23 -0.47 -0.01 -0.02 -0.04 0.93 0.39 2qopA1 ILE 62 HD13 -0.10 -0.01 0.04 -0.04 0.88 0.76 2qopA1 TRP 63 H 0.38 0.29 -0.22 -0.55 7.97 7.87 2qopA1 TRP 63 HA -0.05 -0.03 0.39 -0.75 4.62 4.18 2qopA1 TRP 63 HB2 -0.06 0.14 0.08 -0.04 3.23 3.35 2qopA1 TRP 63 HB3 -0.03 0.01 -0.04 -0.04 3.23 3.13 2qopA1 TRP 63 HD1 -0.03 -0.05 0.03 -0.04 7.22 7.12 2qopA1 TRP 63 HE1 -0.05 0.03 -0.00 -0.04 10.20 10.13 2qopA1 TRP 63 HE3 -0.24 0.05 0.13 -0.04 7.59 7.49 2qopA1 TRP 63 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.33 2qopA1 TRP 63 HZ3 -1.14 0.07 0.02 -0.04 7.13 6.03 2qopA1 TRP 63 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.99 2qopA1 GLU 64 H 0.15 0.16 -0.57 -0.55 8.60 7.79 2qopA1 GLU 64 HA 0.10 0.07 0.37 -0.75 4.29 4.07 2qopA1 GLU 64 HB2 0.09 0.12 0.07 -0.04 2.09 2.32 2qopA1 GLU 64 HB3 0.07 -0.02 0.04 -0.04 1.99 2.04 2qopA1 GLU 64 HG2 0.14 0.17 0.09 -0.04 2.34 2.69 2qopA1 GLU 64 HG3 0.10 -0.04 -0.01 -0.04 2.34 2.35 2qopA1 LEU 65 H 0.03 0.10 -0.24 -0.55 8.37 7.71 2qopA1 LEU 65 HA 0.03 0.20 0.94 -0.75 4.35 4.76 2qopA1 LEU 65 HB2 0.04 -0.02 -0.09 -0.04 1.64 1.53 2qopA1 LEU 65 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 2qopA1 LEU 65 HG 0.01 0.03 -0.16 -0.04 1.64 1.49 2qopA1 LEU 65 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 2qopA1 LEU 65 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2qopA1 SER 66 H -0.04 0.14 0.17 -0.55 8.46 8.18 2qopA1 SER 66 HA -0.03 0.06 0.46 -0.75 4.49 4.22 2qopA1 SER 66 HB2 -0.09 -0.04 0.02 -0.04 3.95 3.80 2qopA1 SER 66 HB3 -0.06 -0.06 0.11 -0.04 3.93 3.87 2qopA1 GLU 67 H -0.17 0.37 0.06 -0.55 8.60 8.32 2qopA1 GLU 67 HA -0.13 0.15 0.48 -0.75 4.29 4.04 2qopA1 GLU 67 HB2 -0.63 0.00 -0.04 -0.04 2.09 1.38 2qopA1 GLU 67 HB3 -0.38 -0.03 0.08 -0.04 1.99 1.62 2qopA1 GLU 67 HG2 -0.69 0.01 0.02 -0.04 2.34 1.63 2qopA1 GLU 67 HG3 -0.06 -0.32 0.16 -0.04 2.34 2.08 2qopA1 SER 68 H 0.05 0.06 0.09 -0.55 8.46 8.12 2qopA1 SER 68 HA 0.10 -0.01 0.37 -0.75 4.49 4.19 2qopA1 SER 68 HB2 0.07 0.30 0.20 -0.04 3.95 4.47 2qopA1 SER 68 HB3 0.07 -0.16 0.19 -0.04 3.93 3.99 2qopA1 ASN 69 H 0.04 0.22 0.17 -0.55 8.53 8.42 2qopA1 ASN 69 HA 0.02 -0.03 0.36 -0.75 4.76 4.36 2qopA1 ASN 69 HB2 0.02 0.30 -0.29 -0.04 2.88 2.87 2qopA1 ASN 69 HB3 0.03 0.09 -0.13 -0.04 2.79 2.75 2qopA1 ASN 69 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 2qopA1 ASN 69 HD22 0.03 0.03 -0.05 -0.04 7.74 7.72 2qopA1 ILE 70 H 0.05 0.13 -0.99 -0.55 8.25 6.88 2qopA1 ILE 70 HA 0.05 0.13 0.43 -0.75 4.18 4.03 2qopA1 ILE 70 HB 0.05 0.02 -0.02 -0.04 1.89 1.91 2qopA1 ILE 70 HG12 0.06 0.00 -0.05 -0.04 1.49 1.46 2qopA1 ILE 70 HG13 0.05 -0.13 -0.07 -0.04 1.21 1.02 2qopA1 ILE 70 HG23 0.07 0.09 0.01 -0.04 0.93 1.06 2qopA1 ILE 70 HD13 0.04 0.02 -0.05 -0.04 0.88 0.86 2qopA1 GLY 71 H 0.03 0.08 -0.18 -0.55 8.43 7.82 2qopA1 GLY 71 HA2 0.03 0.14 0.53 -0.51 4.01 4.20 2qopA1 GLY 71 HA3 0.03 0.09 0.25 -0.51 4.01 3.86 2qopA1 GLU 72 H 0.02 0.08 -0.30 -0.55 8.60 7.85 2qopA1 GLU 72 HA -0.00 0.09 0.57 -0.75 4.29 4.20 2qopA1 GLU 72 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2qopA1 GLU 72 HB3 -0.01 0.18 0.07 -0.04 1.99 2.20 2qopA1 GLU 72 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 2qopA1 GLU 72 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 2qopA1 LEU 73 H 0.01 0.37 -0.16 -0.55 8.37 8.05 2qopA1 LEU 73 HA -0.08 0.06 0.52 -0.75 4.35 4.10 2qopA1 LEU 73 HB2 0.04 0.04 0.19 -0.04 1.64 1.87 2qopA1 LEU 73 HB3 0.11 -0.03 0.01 -0.04 1.64 1.69 2qopA1 LEU 73 HG -0.06 0.11 0.01 -0.04 1.64 1.65 2qopA1 LEU 73 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 2qopA1 LEU 73 HD23 -0.43 -0.01 0.01 -0.04 0.89 0.41 2qopA1 GLU 74 H 0.05 0.30 -0.39 -0.55 8.60 8.01 2qopA1 GLU 74 HA 0.12 0.05 0.52 -0.75 4.29 4.23 2qopA1 GLU 74 HB2 0.04 0.20 0.18 -0.04 2.09 2.47 2qopA1 GLU 74 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.98 2qopA1 GLU 74 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 2qopA1 GLU 74 HG3 0.06 0.21 0.09 -0.04 2.34 2.66 2qopA1 LEU 75 H 0.02 0.33 -0.17 -0.55 8.37 8.00 2qopA1 LEU 75 HA 0.02 0.03 0.38 -0.75 4.35 4.03 2qopA1 LEU 75 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 2qopA1 LEU 75 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2qopA1 LEU 75 HG 0.00 -0.01 0.03 -0.04 1.64 1.61 2qopA1 LEU 75 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2qopA1 LEU 75 HD23 0.01 -0.01 0.02 -0.04 0.89 0.88 2qopA1 GLU 76 H -0.05 0.25 -0.50 -0.55 8.60 7.76 2qopA1 GLU 76 HA -0.12 0.07 0.51 -0.75 4.29 4.00 2qopA1 GLU 76 HB2 -0.18 0.06 0.11 -0.04 2.09 2.04 2qopA1 GLU 76 HB3 -0.41 0.11 0.15 -0.04 1.99 1.80 2qopA1 GLU 76 HG2 -0.48 -0.01 -0.13 -0.04 2.34 1.68 2qopA1 GLU 76 HG3 -0.21 -0.02 0.03 -0.04 2.34 2.09 2qopA1 TYR 77 H 0.06 0.48 -0.03 -0.55 8.29 8.25 2qopA1 TYR 77 HA 0.13 0.09 0.56 -0.75 4.56 4.58 2qopA1 TYR 77 HB2 0.07 0.10 0.14 -0.04 3.06 3.33 2qopA1 TYR 77 HB3 0.19 -0.04 0.07 -0.04 2.98 3.16 2qopA1 TYR 77 HD2 0.13 0.09 -0.00 -0.04 7.15 7.32 2qopA1 TYR 77 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.74 2qopA1 GLN 78 H 0.13 0.59 -0.08 -0.55 8.47 8.56 2qopA1 GLN 78 HA 0.17 0.16 0.60 -0.75 4.36 4.54 2qopA1 GLN 78 HB2 0.07 0.09 0.06 -0.04 2.15 2.34 2qopA1 GLN 78 HB3 0.08 -0.04 -0.05 -0.04 2.02 1.97 2qopA1 GLN 78 HG2 0.11 -0.04 0.03 -0.04 2.40 2.47 2qopA1 GLN 78 HG3 0.12 -0.03 0.03 -0.04 2.39 2.48 2qopA1 GLN 78 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.93 2qopA1 GLN 78 HE22 0.12 -0.02 -0.01 -0.04 7.69 7.73 2qopA1 ALA 79 H 0.04 0.26 -0.37 -0.55 8.40 7.78 2qopA1 ALA 79 HA 0.02 0.06 0.51 -0.75 4.34 4.18 2qopA1 ALA 79 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 2qopA1 LYS 80 H 0.03 0.12 -0.32 -0.55 8.42 7.69 2qopA1 LYS 80 HA -0.16 0.06 0.55 -0.75 4.32 4.02 2qopA1 LYS 80 HB2 0.11 0.02 0.14 -0.04 1.87 2.09 2qopA1 LYS 80 HB3 -0.37 -0.05 0.02 -0.04 1.79 1.35 2qopA1 LYS 80 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.30 2qopA1 LYS 80 HG3 -0.08 0.08 0.04 -0.04 1.46 1.46 2qopA1 LYS 80 HD2 -0.18 -0.03 -0.06 -0.04 1.69 1.38 2qopA1 LYS 80 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 2qopA1 LYS 80 HE2 0.21 -0.04 -0.04 -0.04 2.99 3.08 2qopA1 LYS 80 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 2qopA1 PHE 81 H 0.19 0.33 -0.37 -0.55 8.34 7.94 2qopA1 PHE 81 HA 0.03 0.20 0.83 -0.75 4.62 4.93 2qopA1 PHE 81 HB2 0.06 0.05 0.16 -0.04 3.15 3.38 2qopA1 PHE 81 HB3 0.03 -0.08 0.04 -0.04 3.06 3.01 2qopA1 PHE 81 HD2 0.08 0.09 -0.02 -0.04 7.28 7.38 2qopA1 PHE 81 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.35 2qopA1 PHE 81 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 2qopA1 PRO 82 HA 0.08 0.08 0.68 -0.51 4.44 4.77 2qopA1 PRO 82 HB2 0.04 -0.02 0.01 -0.04 2.28 2.26 2qopA1 PRO 82 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2qopA1 PRO 82 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 2qopA1 PRO 82 HG3 0.00 0.16 -0.06 -0.04 2.03 2.10 2qopA1 PRO 82 HD2 0.04 0.04 0.12 -0.04 3.68 3.83 2qopA1 PRO 82 HD3 -0.03 0.32 -0.35 -0.04 3.65 3.54 2qopA1 GLY 83 H 0.08 0.14 0.18 -0.55 8.43 8.28 2qopA1 GLY 83 HA2 0.06 -0.01 0.32 -0.51 4.01 3.88 2qopA1 GLY 83 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 2qopA1 ASP 84 H 0.08 0.23 -0.29 -0.55 8.40 7.87 2qopA1 ASP 84 HA -0.01 0.21 0.81 -0.75 4.63 4.88 2qopA1 ASP 84 HB2 0.09 0.18 -0.33 -0.04 2.71 2.61 2qopA1 ASP 84 HB3 0.12 0.01 0.01 -0.04 2.70 2.80 2qopA1 PRO 85 HA -0.03 0.09 0.49 -0.51 4.44 4.48 2qopA1 PRO 85 HB2 -0.32 0.07 -0.12 -0.04 2.28 1.87 2qopA1 PRO 85 HB3 -0.70 0.04 0.03 -0.04 2.02 1.36 2qopA1 PRO 85 HG2 -0.25 -0.01 0.04 -0.04 2.03 1.76 2qopA1 PRO 85 HG3 -0.64 0.22 -0.01 -0.04 2.03 1.56 2qopA1 PRO 85 HD2 -0.11 0.21 0.13 -0.04 3.68 3.87 2qopA1 PRO 85 HD3 -0.13 0.13 -0.12 -0.04 3.65 3.49 2qopA1 LEU 86 H -0.10 0.20 -0.16 -0.55 8.37 7.76 2qopA1 LEU 86 HA -0.07 0.12 0.40 -0.75 4.35 4.06 2qopA1 LEU 86 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 2qopA1 LEU 86 HB3 -0.07 0.05 -0.08 -0.04 1.64 1.50 2qopA1 LEU 86 HG -0.04 -0.01 -0.06 -0.04 1.64 1.48 2qopA1 LEU 86 HD13 -0.02 0.04 -0.05 -0.04 0.93 0.85 2qopA1 LEU 86 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.84 2qopA1 SER 87 H -0.14 0.17 -0.23 -0.55 8.46 7.71 2qopA1 SER 87 HA -0.27 0.09 0.54 -0.75 4.49 4.10 2qopA1 SER 87 HB2 -0.44 0.15 0.05 -0.04 3.95 3.66 2qopA1 SER 87 HB3 -1.10 0.02 0.01 -0.04 3.93 2.81 2qopA1 VAL 88 H -0.12 0.30 -0.26 -0.55 8.24 7.62 2qopA1 VAL 88 HA -0.06 0.05 0.50 -0.75 4.13 3.87 2qopA1 VAL 88 HB 0.02 0.11 0.14 -0.04 2.12 2.34 2qopA1 VAL 88 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.92 2qopA1 VAL 88 HG23 0.12 0.08 -0.06 -0.04 0.95 1.05 2qopA1 LEU 89 H -0.06 0.52 -0.14 -0.55 8.37 8.14 2qopA1 LEU 89 HA -0.01 0.00 0.45 -0.75 4.35 4.04 2qopA1 LEU 89 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 2qopA1 LEU 89 HB3 -0.03 0.15 0.10 -0.04 1.64 1.82 2qopA1 LEU 89 HG 0.02 -0.03 -0.09 -0.04 1.64 1.51 2qopA1 LEU 89 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2qopA1 LEU 89 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2qopA1 ARG 90 H -0.12 0.25 -0.48 -0.55 8.46 7.56 2qopA1 ARG 90 HA -0.05 0.05 0.51 -0.75 4.34 4.09 2qopA1 ARG 90 HB2 -0.10 0.10 0.10 -0.04 1.90 1.97 2qopA1 ARG 90 HB3 -0.19 0.08 0.21 -0.04 1.80 1.86 2qopA1 ARG 90 HG2 -0.12 -0.03 -0.21 -0.04 1.67 1.27 2qopA1 ARG 90 HG3 -0.06 -0.05 -0.05 -0.04 1.67 1.47 2qopA1 ARG 90 HD2 -0.07 -0.01 -0.05 -0.04 3.22 3.04 2qopA1 ARG 90 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.08 2qopA1 GLU 91 H -0.27 0.70 -0.01 -0.55 8.60 8.48 2qopA1 GLU 91 HA -0.27 -0.00 0.36 -0.75 4.29 3.63 2qopA1 GLU 91 HB2 -0.59 0.09 0.18 -0.04 2.09 1.72 2qopA1 GLU 91 HB3 -1.57 -0.05 0.02 -0.04 1.99 0.34 2qopA1 GLU 91 HG2 -0.38 0.07 0.07 -0.04 2.34 2.06 2qopA1 GLU 91 HG3 -0.11 0.02 0.00 -0.04 2.34 2.21 2qopA1 ILE 92 H -0.18 0.53 -0.21 -0.55 8.25 7.84 2qopA1 ILE 92 HA 0.00 0.04 0.54 -0.75 4.18 4.01 2qopA1 ILE 92 HB -0.01 0.20 0.11 -0.04 1.89 2.15 2qopA1 ILE 92 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.47 2qopA1 ILE 92 HG13 0.12 -0.06 -0.02 -0.04 1.21 1.21 2qopA1 ILE 92 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 2qopA1 ILE 92 HD13 0.13 0.00 -0.18 -0.04 0.88 0.79 2qopA1 LEU 93 H -0.02 0.38 -0.29 -0.55 8.37 7.89 2qopA1 LEU 93 HA 0.06 0.01 0.45 -0.75 4.35 4.12 2qopA1 LEU 93 HB2 0.02 0.18 0.16 -0.04 1.64 1.96 2qopA1 LEU 93 HB3 0.07 -0.05 0.04 -0.04 1.64 1.66 2qopA1 LEU 93 HG 0.04 0.10 0.08 -0.04 1.64 1.82 2qopA1 LEU 93 HD13 0.08 -0.00 0.01 -0.04 0.93 0.97 2qopA1 LEU 93 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 2qopA1 ILE 94 H -0.03 0.46 -0.15 -0.55 8.25 7.97 2qopA1 ILE 94 HA 0.01 0.05 0.49 -0.75 4.18 3.97 2qopA1 ILE 94 HB -0.06 0.12 0.11 -0.04 1.89 2.02 2qopA1 ILE 94 HG12 -0.02 -0.08 -0.08 -0.04 1.49 1.27 2qopA1 ILE 94 HG13 -0.03 0.17 0.03 -0.04 1.21 1.34 2qopA1 ILE 94 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2qopA1 ILE 94 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2qopA1 HIS 95 H 0.08 0.47 -0.25 -0.55 8.41 8.17 2qopA1 HIS 95 HA 0.03 0.00 0.44 -0.75 4.63 4.35 2qopA1 HIS 95 HB2 0.12 0.10 0.15 -0.04 3.26 3.59 2qopA1 HIS 95 HB3 0.08 0.15 0.16 -0.04 3.20 3.54 2qopA1 HIS 95 HD2 0.06 0.02 -0.18 -0.04 6.97 6.83 2qopA1 HIS 95 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.74 2qopA1 VAL 96 H 0.10 0.45 -0.18 -0.55 8.24 8.06 2qopA1 VAL 96 HA 0.06 0.02 0.44 -0.75 4.13 3.88 2qopA1 VAL 96 HB 0.07 0.08 0.16 -0.04 2.12 2.38 2qopA1 VAL 96 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 2qopA1 VAL 96 HG23 0.10 0.04 0.01 -0.04 0.95 1.06 2qopA1 LEU 97 H 0.01 0.47 -0.17 -0.55 8.37 8.13 2qopA1 LEU 97 HA -0.04 0.06 0.41 -0.75 4.35 4.03 2qopA1 LEU 97 HB2 0.02 0.13 0.19 -0.04 1.64 1.94 2qopA1 LEU 97 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.54 2qopA1 LEU 97 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 2qopA1 LEU 97 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 2qopA1 LEU 97 HD23 0.19 0.01 0.03 -0.04 0.89 1.08 2qopA1 GLU 98 H -0.09 0.44 -0.22 -0.55 8.60 8.19 2qopA1 GLU 98 HA -0.17 0.03 0.51 -0.75 4.29 3.90 2qopA1 GLU 98 HB2 -0.12 0.11 0.16 -0.04 2.09 2.20 2qopA1 GLU 98 HB3 -0.11 -0.07 0.02 -0.04 1.99 1.78 2qopA1 GLU 98 HG2 -0.08 -0.04 0.12 -0.04 2.34 2.29 2qopA1 GLU 98 HG3 -0.06 0.05 0.09 -0.04 2.34 2.37 2qopA1 SER 99 H -0.20 0.62 -0.11 -0.55 8.46 8.22 2qopA1 SER 99 HA -0.15 -0.08 0.50 -0.75 4.49 3.99 2qopA1 SER 99 HB2 -0.10 -0.13 0.03 -0.04 3.95 3.72 2qopA1 SER 99 HB3 -0.40 0.04 0.12 -0.04 3.93 3.65 2qopA1 THR 100 H -0.10 0.40 -0.32 -0.55 8.28 7.71 2qopA1 THR 100 HA 0.00 0.03 0.08 -0.75 4.39 3.75 2qopA1 THR 100 HB -0.10 0.06 -0.04 -0.04 4.32 4.20 2qopA1 THR 100 HG23 0.14 0.02 0.06 -0.04 1.22 1.40 2qopA1 VAL 101 H -0.23 0.13 -0.77 -0.55 8.24 6.82 2qopA1 VAL 101 HA -0.49 0.19 0.79 -0.75 4.13 3.87 2qopA1 VAL 101 HB -0.32 0.11 0.18 -0.04 2.12 2.05 2qopA1 VAL 101 HG13 -0.19 -0.04 -0.06 -0.04 0.97 0.64 2qopA1 VAL 101 HG23 -1.31 0.01 -0.04 -0.04 0.95 -0.44 2qopA1 THR 102 H -0.11 0.37 0.18 -0.55 8.28 8.17 2qopA1 THR 102 HA 0.01 0.19 0.63 -0.75 4.39 4.46 2qopA1 THR 102 HB -0.04 -0.04 0.03 -0.04 4.32 4.23 2qopA1 THR 102 HG23 -0.06 0.07 -0.01 -0.04 1.22 1.17 2qopA1 GLU 103 H -0.05 0.25 0.17 -0.55 8.60 8.42 2qopA1 GLU 103 HA -0.01 0.07 0.71 -0.75 4.29 4.31 2qopA1 GLU 103 HB2 -0.04 0.22 0.21 -0.04 2.09 2.44 2qopA1 GLU 103 HB3 -0.01 -0.18 0.03 -0.04 1.99 1.78 2qopA1 GLU 103 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 2qopA1 GLU 103 HG3 -0.06 -0.00 0.05 -0.04 2.34 2.28 2qopA1 GLU 104 H 0.00 0.15 0.20 -0.55 8.60 8.41 2qopA1 GLU 104 HA 0.02 0.21 0.45 -0.75 4.29 4.22 2qopA1 GLU 104 HB2 0.00 -0.04 0.19 -0.04 2.09 2.20 2qopA1 GLU 104 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 2qopA1 GLU 104 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2qopA1 GLU 104 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2qopA1 ARG 105 H -0.01 0.11 0.02 -0.55 8.46 8.03 2qopA1 ARG 105 HA -0.04 0.12 0.43 -0.75 4.34 4.10 2qopA1 ARG 105 HB2 -0.03 0.00 0.05 -0.04 1.90 1.89 2qopA1 ARG 105 HB3 -0.06 0.05 -0.01 -0.04 1.80 1.73 2qopA1 ARG 105 HG2 -0.04 0.04 0.00 -0.04 1.67 1.63 2qopA1 ARG 105 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 2qopA1 ARG 105 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.11 2qopA1 ARG 105 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 2qopA1 ARG 106 H -0.02 0.06 -0.56 -0.55 8.46 7.38 2qopA1 ARG 106 HA -0.05 0.11 0.61 -0.75 4.34 4.26 2qopA1 ARG 106 HB2 -0.02 0.16 -0.14 -0.04 1.90 1.85 2qopA1 ARG 106 HB3 -0.02 0.00 -0.32 -0.04 1.80 1.43 2qopA1 ARG 106 HG2 -0.02 -0.02 -0.22 -0.04 1.67 1.36 2qopA1 ARG 106 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 2qopA1 ARG 106 HD2 0.03 0.05 -0.08 -0.04 3.22 3.18 2qopA1 ARG 106 HD3 0.01 0.00 -0.07 -0.04 3.22 3.13 2qopA1 ARG 107 H 0.02 0.27 -0.19 -0.55 8.46 8.01 2qopA1 ARG 107 HA 0.11 0.16 0.62 -0.75 4.34 4.47 2qopA1 ARG 107 HB2 0.09 0.17 -0.09 -0.04 1.90 2.02 2qopA1 ARG 107 HB3 0.07 -0.09 0.11 -0.04 1.80 1.86 2qopA1 ARG 107 HG2 0.19 -0.11 -0.10 -0.04 1.67 1.61 2qopA1 ARG 107 HG3 0.34 0.26 0.08 -0.04 1.67 2.31 2qopA1 ARG 107 HD2 0.09 -0.09 -0.06 -0.04 3.22 3.12 2qopA1 ARG 107 HD3 0.15 -0.03 -0.02 -0.04 3.22 3.29 2qopA1 LEU 108 H 0.03 0.52 0.01 -0.55 8.37 8.38 2qopA1 LEU 108 HA 0.07 0.10 0.35 -0.75 4.35 4.11 2qopA1 LEU 108 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 2qopA1 LEU 108 HB3 0.02 0.14 -0.03 -0.04 1.64 1.74 2qopA1 LEU 108 HG 0.02 0.02 0.08 -0.04 1.64 1.73 2qopA1 LEU 108 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2qopA1 LEU 108 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2qopA1 LEU 109 H -0.04 0.20 -0.44 -0.55 8.37 7.55 2qopA1 LEU 109 HA -0.10 0.04 0.42 -0.75 4.35 3.96 2qopA1 LEU 109 HB2 -0.22 0.13 0.10 -0.04 1.64 1.61 2qopA1 LEU 109 HB3 -0.16 0.06 0.05 -0.04 1.64 1.56 2qopA1 LEU 109 HG -0.62 -0.01 -0.04 -0.04 1.64 0.93 2qopA1 LEU 109 HD13 -0.39 -0.01 -0.21 -0.04 0.93 0.28 2qopA1 LEU 109 HD23 -0.81 -0.03 0.02 -0.04 0.89 0.03 2qopA1 MET 110 H 0.03 0.36 -0.23 -0.55 8.47 8.08 2qopA1 MET 110 HA -0.03 -0.04 0.44 -0.75 4.52 4.14 2qopA1 MET 110 HB2 0.19 0.23 0.09 -0.04 2.15 2.61 2qopA1 MET 110 HB3 0.41 -0.02 0.02 -0.04 2.03 2.40 2qopA1 MET 110 HG2 0.03 -0.02 0.02 -0.04 2.63 2.62 2qopA1 MET 110 HG3 0.17 0.04 0.03 -0.04 2.56 2.75 2qopA1 MET 110 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.13 2qopA1 GLU 111 H 0.13 0.29 -0.51 -0.55 8.60 7.97 2qopA1 GLU 111 HA 0.36 0.07 0.50 -0.75 4.29 4.46 2qopA1 GLU 111 HB2 0.16 0.14 0.10 -0.04 2.09 2.45 2qopA1 GLU 111 HB3 0.12 0.16 0.10 -0.04 1.99 2.33 2qopA1 GLU 111 HG2 0.08 -0.02 0.01 -0.04 2.34 2.38 2qopA1 GLU 111 HG3 0.15 -0.05 -0.04 -0.04 2.34 2.36 2qopA1 ILE 112 H 0.10 0.36 -0.37 -0.55 8.25 7.79 2qopA1 ILE 112 HA 0.10 0.11 0.42 -0.75 4.18 4.06 2qopA1 ILE 112 HB 0.17 0.01 0.16 -0.04 1.89 2.19 2qopA1 ILE 112 HG12 0.09 0.32 0.21 -0.04 1.49 2.07 2qopA1 ILE 112 HG13 0.21 -0.15 0.01 -0.04 1.21 1.23 2qopA1 ILE 112 HG23 0.09 0.01 -0.12 -0.04 0.93 0.87 2qopA1 ILE 112 HD13 0.16 0.02 -0.23 -0.04 0.88 0.78 2qopA1 ILE 113 H 0.07 0.31 -0.01 -0.55 8.25 8.07 2qopA1 ILE 113 HA 0.16 -0.06 0.18 -0.75 4.18 3.71 2qopA1 ILE 113 HB -0.27 0.05 0.09 -0.04 1.89 1.72 2qopA1 ILE 113 HG12 0.37 -0.03 -0.01 -0.04 1.49 1.78 2qopA1 ILE 113 HG13 0.41 -0.08 -0.01 -0.04 1.21 1.50 2qopA1 ILE 113 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 2qopA1 ILE 113 HD13 0.18 0.03 0.01 -0.04 0.88 1.06 2qopA1 PHE 114 H -0.07 0.36 -0.27 -0.55 8.34 7.81 2qopA1 PHE 114 HA -0.03 0.03 0.37 -0.75 4.62 4.24 2qopA1 PHE 114 HB2 -0.29 0.17 0.07 -0.04 3.15 3.06 2qopA1 PHE 114 HB3 -0.50 -0.00 0.04 -0.04 3.06 2.55 2qopA1 PHE 114 HD2 0.02 0.11 -0.01 -0.04 7.28 7.36 2qopA1 PHE 114 HE2 0.05 -0.04 -0.03 -0.04 7.38 7.32 2qopA1 PHE 114 HZ 0.06 -0.08 0.03 -0.04 7.32 7.28 2qopA1 HIS 115 H 0.15 0.16 -0.40 -0.55 8.41 7.77 2qopA1 HIS 115 HA 0.19 0.16 1.04 -0.75 4.63 5.26 2qopA1 HIS 115 HB2 0.13 0.18 0.15 -0.04 3.26 3.68 2qopA1 HIS 115 HB3 0.13 -0.06 0.04 -0.04 3.20 3.27 2qopA1 HIS 115 HD2 0.21 0.01 -0.04 -0.04 6.97 7.10 2qopA1 HIS 115 HE1 0.34 0.00 -0.01 -0.04 7.75 8.04 2qopA1 LYS 116 H 0.17 0.41 0.33 -0.55 8.42 8.78 2qopA1 LYS 116 HA 0.08 0.12 0.69 -0.75 4.32 4.45 2qopA1 LYS 116 HB2 0.09 -0.06 0.25 -0.04 1.87 2.11 2qopA1 LYS 116 HB3 0.07 -0.09 0.22 -0.04 1.79 1.94 2qopA1 LYS 116 HG2 0.17 0.11 0.07 -0.04 1.46 1.77 2qopA1 LYS 116 HG3 0.09 -0.01 0.08 -0.04 1.46 1.58 2qopA1 LYS 116 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 2qopA1 LYS 116 HD3 0.08 -0.02 -0.17 -0.04 1.68 1.53 2qopA1 LYS 116 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2qopA1 LYS 116 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2qopA1 CYS 117 H 0.03 0.41 -0.22 -0.55 8.50 8.17 2qopA1 CYS 117 HA -0.27 0.01 0.89 -0.75 4.58 4.46 2qopA1 CYS 117 HB2 -0.19 0.17 -0.50 -0.04 2.97 2.42 2qopA1 CYS 117 HB3 -0.25 0.17 -0.16 -0.04 2.97 2.69 2qopA1 GLU 118 H -0.42 -0.01 0.12 -0.55 8.60 7.74 2qopA1 GLU 118 HA -0.08 0.27 0.66 -0.75 4.29 4.39 2qopA1 GLU 118 HB2 -0.24 -0.17 0.19 -0.04 2.09 1.82 2qopA1 GLU 118 HB3 -0.10 -0.10 0.03 -0.04 1.99 1.79 2qopA1 GLU 118 HG2 -0.10 0.13 0.00 -0.04 2.34 2.33 2qopA1 GLU 118 HG3 -0.21 -0.02 -0.02 -0.04 2.34 2.05 2qopA1 PHE 119 H -0.41 -0.03 0.04 -0.55 8.34 7.39 2qopA1 PHE 119 HA -0.06 0.05 0.04 -0.75 4.62 3.89 2qopA1 PHE 119 HB2 -0.02 0.27 -0.08 -0.04 3.15 3.27 2qopA1 PHE 119 HB3 -0.02 0.01 0.18 -0.04 3.06 3.18 2qopA1 PHE 119 HD2 -0.02 0.07 -0.11 -0.04 7.28 7.18 2qopA1 PHE 119 HE2 -0.00 0.22 -0.02 -0.04 7.38 7.54 2qopA1 PHE 119 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 2qopA1 VAL 120 H -0.02 -0.25 -0.29 -0.55 8.24 7.13 2qopA1 VAL 120 HA 0.04 0.36 0.99 -0.75 4.13 4.77 2qopA1 VAL 120 HB 0.01 0.02 -0.04 -0.04 2.12 2.07 2qopA1 VAL 120 HG13 0.03 0.09 -0.16 -0.04 0.97 0.90 2qopA1 VAL 120 HG23 -0.02 -0.09 -0.03 -0.04 0.95 0.76 2qopA1 GLY 121 H -0.03 0.02 0.08 -0.55 8.43 7.95 2qopA1 GLY 121 HA2 -0.01 0.29 0.54 -0.51 4.01 4.33 2qopA1 GLY 121 HA3 -0.02 0.04 0.42 -0.51 4.01 3.94 2qopA1 GLU 122 H -0.04 0.21 0.18 -0.55 8.60 8.41 2qopA1 GLU 122 HA -0.02 0.21 0.61 -0.75 4.29 4.34 2qopA1 GLU 122 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 2qopA1 GLU 122 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 2qopA1 GLU 122 HG2 -0.01 0.03 0.07 -0.04 2.34 2.38 2qopA1 GLU 122 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 2qopA1 MET 123 H -0.08 0.02 -0.32 -0.55 8.47 7.54 2qopA1 MET 123 HA -0.17 0.17 0.59 -0.75 4.52 4.36 2qopA1 MET 123 HB2 -0.22 0.03 0.09 -0.04 2.15 2.01 2qopA1 MET 123 HB3 -0.20 -0.14 0.05 -0.04 2.03 1.70 2qopA1 MET 123 HG2 -0.59 -0.16 0.14 -0.04 2.63 1.98 2qopA1 MET 123 HG3 -0.55 0.11 0.13 -0.04 2.56 2.21 2qopA1 MET 123 HE3 -1.49 0.05 0.02 -0.04 2.10 0.64 2qopA1 ALA 124 H -0.01 0.35 -0.68 -0.55 8.40 7.51 2qopA1 ALA 124 HA 0.10 0.16 0.54 -0.75 4.34 4.39 2qopA1 ALA 124 HB3 0.02 0.11 -0.08 -0.04 1.41 1.43 2qopA1 VAL 125 H -0.00 0.18 -0.34 -0.55 8.24 7.53 2qopA1 VAL 125 HA 0.00 0.16 0.48 -0.75 4.13 4.02 2qopA1 VAL 125 HB -0.00 0.03 0.11 -0.04 2.12 2.22 2qopA1 VAL 125 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2qopA1 VAL 125 HG23 -0.00 0.00 0.07 -0.04 0.95 0.98 2qopA1 VAL 126 H 0.00 0.14 -0.17 -0.55 8.24 7.67 2qopA1 VAL 126 HA -0.02 0.11 0.54 -0.75 4.13 4.00 2qopA1 VAL 126 HB 0.13 0.07 0.01 -0.04 2.12 2.30 2qopA1 VAL 126 HG13 0.14 -0.00 0.02 -0.04 0.97 1.09 2qopA1 VAL 126 HG23 -0.05 0.01 0.00 -0.04 0.95 0.88 2qopA1 GLN 127 H 0.09 0.13 -0.55 -0.55 8.47 7.59 2qopA1 GLN 127 HA 0.13 0.10 0.53 -0.75 4.36 4.37 2qopA1 GLN 127 HB2 0.38 0.07 0.14 -0.04 2.15 2.71 2qopA1 GLN 127 HB3 0.08 0.16 0.08 -0.04 2.02 2.29 2qopA1 GLN 127 HG2 -0.07 -0.01 -0.10 -0.04 2.40 2.18 2qopA1 GLN 127 HG3 -0.23 0.00 0.04 -0.04 2.39 2.17 2qopA1 GLN 127 HE21 0.01 0.12 0.02 -0.04 6.97 7.08 2qopA1 GLN 127 HE22 0.03 -0.03 0.01 -0.04 7.69 7.67 2qopA1 GLN 128 H 0.01 0.36 -0.27 -0.55 8.47 8.02 2qopA1 GLN 128 HA -0.03 0.08 0.58 -0.75 4.36 4.25 2qopA1 GLN 128 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 2qopA1 GLN 128 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 2qopA1 GLN 128 HG2 -0.00 0.14 0.07 -0.04 2.40 2.58 2qopA1 GLN 128 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 2qopA1 GLN 128 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 2qopA1 GLN 128 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2qopA1 ALA 129 H -0.05 0.20 -0.35 -0.55 8.40 7.65 2qopA1 ALA 129 HA -0.08 0.09 0.60 -0.75 4.34 4.19 2qopA1 ALA 129 HB3 -0.12 0.03 0.10 -0.04 1.41 1.38 2qopA1 GLN 130 H -0.14 0.48 -0.18 -0.55 8.47 8.08 2qopA1 GLN 130 HA -0.29 0.05 0.60 -0.75 4.36 3.97 2qopA1 GLN 130 HB2 -0.09 0.10 0.14 -0.04 2.15 2.26 2qopA1 GLN 130 HB3 -0.12 -0.02 0.05 -0.04 2.02 1.89 2qopA1 GLN 130 HG2 -0.77 -0.04 0.02 -0.04 2.40 1.56 2qopA1 GLN 130 HG3 -0.55 0.06 0.04 -0.04 2.39 1.91 2qopA1 GLN 130 HE21 0.49 -0.02 -0.08 -0.04 6.97 7.31 2qopA1 GLN 130 HE22 -0.02 -0.02 -0.11 -0.04 7.69 7.50 2qopA1 ARG 131 H -0.07 0.20 -0.51 -0.55 8.46 7.52 2qopA1 ARG 131 HA -0.04 0.08 0.48 -0.75 4.34 4.11 2qopA1 ARG 131 HB2 -0.04 0.20 0.23 -0.04 1.90 2.26 2qopA1 ARG 131 HB3 -0.03 0.11 0.15 -0.04 1.80 1.98 2qopA1 ARG 131 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 2qopA1 ARG 131 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 2qopA1 ARG 131 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2qopA1 ARG 131 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.19 2qopA1 ASN 132 H -0.05 0.38 -0.15 -0.55 8.53 8.16 2qopA1 ASN 132 HA -0.02 0.05 0.57 -0.75 4.76 4.61 2qopA1 ASN 132 HB2 -0.05 0.12 0.10 -0.04 2.88 3.00 2qopA1 ASN 132 HB3 -0.03 -0.02 0.03 -0.04 2.79 2.74 2qopA1 ASN 132 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 2qopA1 ASN 132 HD22 -0.03 0.02 0.06 -0.04 7.74 7.75 2qopA1 LEU 133 H -0.10 0.24 -0.42 -0.55 8.37 7.54 2qopA1 LEU 133 HA -0.06 0.04 0.51 -0.75 4.35 4.08 2qopA1 LEU 133 HB2 -0.19 0.14 0.16 -0.04 1.64 1.71 2qopA1 LEU 133 HB3 -0.16 0.13 0.10 -0.04 1.64 1.67 2qopA1 LEU 133 HG -0.05 -0.04 0.07 -0.04 1.64 1.58 2qopA1 LEU 133 HD13 -0.29 -0.01 0.00 -0.04 0.93 0.60 2qopA1 LEU 133 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2qopA1 CYS 134 H -0.07 0.39 -0.35 -0.55 8.50 7.92 2qopA1 CYS 134 HA -0.16 0.06 0.59 -0.75 4.58 4.32 2qopA1 CYS 134 HB2 -0.05 0.09 0.14 -0.04 2.97 3.10 2qopA1 CYS 134 HB3 -0.02 0.14 0.19 -0.04 2.97 3.24 2qopA1 LEU 135 H -0.00 0.44 -0.03 -0.55 8.37 8.23 2qopA1 LEU 135 HA 0.27 0.06 0.49 -0.75 4.35 4.42 2qopA1 LEU 135 HB2 0.03 0.08 0.21 -0.04 1.64 1.92 2qopA1 LEU 135 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 2qopA1 LEU 135 HG 0.12 -0.03 0.06 -0.04 1.64 1.75 2qopA1 LEU 135 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 2qopA1 LEU 135 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2qopA1 GLU 136 H -0.01 0.54 -0.16 -0.55 8.60 8.42 2qopA1 GLU 136 HA 0.02 0.05 0.57 -0.75 4.29 4.18 2qopA1 GLU 136 HB2 -0.02 0.12 0.10 -0.04 2.09 2.26 2qopA1 GLU 136 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.94 2qopA1 GLU 136 HG2 -0.00 0.06 0.07 -0.04 2.34 2.43 2qopA1 GLU 136 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2qopA1 SER 137 H -0.08 0.26 -0.57 -0.55 8.46 7.52 2qopA1 SER 137 HA -0.04 0.03 0.54 -0.75 4.49 4.27 2qopA1 SER 137 HB2 -0.10 0.21 0.19 -0.04 3.95 4.21 2qopA1 SER 137 HB3 -0.30 0.20 0.16 -0.04 3.93 3.96 2qopA1 TYR 138 H -0.11 0.39 -0.16 -0.55 8.29 7.85 2qopA1 TYR 138 HA 0.01 0.06 0.47 -0.75 4.56 4.34 2qopA1 TYR 138 HB2 0.00 0.17 0.15 -0.04 3.06 3.34 2qopA1 TYR 138 HB3 0.00 -0.05 0.02 -0.04 2.98 2.91 2qopA1 TYR 138 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.06 2qopA1 TYR 138 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2qopA1 ASP 139 H 0.10 0.32 -0.24 -0.55 8.40 8.03 2qopA1 ASP 139 HA 0.05 0.03 0.52 -0.75 4.63 4.48 2qopA1 ASP 139 HB2 0.04 0.12 0.10 -0.04 2.71 2.93 2qopA1 ASP 139 HB3 0.03 -0.01 0.03 -0.04 2.70 2.70 2qopA1 ARG 140 H 0.03 0.34 -0.32 -0.55 8.46 7.95 2qopA1 ARG 140 HA 0.02 0.03 0.50 -0.75 4.34 4.13 2qopA1 ARG 140 HB2 0.01 0.19 0.18 -0.04 1.90 2.24 2qopA1 ARG 140 HB3 0.01 0.10 0.13 -0.04 1.80 1.99 2qopA1 ARG 140 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 2qopA1 ARG 140 HG3 0.01 -0.02 0.05 -0.04 1.67 1.68 2qopA1 ARG 140 HD2 0.02 0.00 -0.02 -0.04 3.22 3.17 2qopA1 ARG 140 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 2qopA1 ILE 141 H 0.03 0.52 -0.15 -0.55 8.25 8.10 2qopA1 ILE 141 HA 0.02 0.06 0.57 -0.75 4.18 4.08 2qopA1 ILE 141 HB 0.07 0.08 0.19 -0.04 1.89 2.19 2qopA1 ILE 141 HG12 0.00 0.29 0.06 -0.04 1.49 1.81 2qopA1 ILE 141 HG13 0.03 -0.03 0.00 -0.04 1.21 1.17 2qopA1 ILE 141 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.82 2qopA1 ILE 141 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2qopA1 GLU 142 H 0.04 0.57 -0.07 -0.55 8.60 8.60 2qopA1 GLU 142 HA -0.01 0.04 0.40 -0.75 4.29 3.97 2qopA1 GLU 142 HB2 0.03 0.10 0.19 -0.04 2.09 2.36 2qopA1 GLU 142 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.88 2qopA1 GLU 142 HG2 -0.00 -0.05 -0.27 -0.04 2.34 1.97 2qopA1 GLU 142 HG3 0.04 0.18 0.04 -0.04 2.34 2.57 2qopA1 GLN 143 H 0.02 0.42 -0.30 -0.55 8.47 8.06 2qopA1 GLN 143 HA 0.01 0.05 0.61 -0.75 4.36 4.28 2qopA1 GLN 143 HB2 0.01 0.16 0.12 -0.04 2.15 2.40 2qopA1 GLN 143 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 2qopA1 GLN 143 HG2 0.01 0.00 0.02 -0.04 2.40 2.39 2qopA1 GLN 143 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 2qopA1 GLN 143 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 2qopA1 GLN 143 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.64 2qopA1 THR 144 H 0.02 0.31 -0.30 -0.55 8.28 7.76 2qopA1 THR 144 HA 0.10 0.05 0.60 -0.75 4.39 4.39 2qopA1 THR 144 HB 0.02 0.09 0.09 -0.04 4.32 4.48 2qopA1 THR 144 HG23 0.05 -0.02 0.03 -0.04 1.22 1.23 2qopA1 LEU 145 H -0.01 0.51 -0.14 -0.55 8.37 8.17 2qopA1 LEU 145 HA -0.07 0.07 0.56 -0.75 4.35 4.15 2qopA1 LEU 145 HB2 -0.06 0.11 0.19 -0.04 1.64 1.83 2qopA1 LEU 145 HB3 -0.13 -0.01 -0.03 -0.04 1.64 1.44 2qopA1 LEU 145 HG -0.10 0.06 -0.03 -0.04 1.64 1.52 2qopA1 LEU 145 HD13 -0.13 -0.04 -0.13 -0.04 0.93 0.59 2qopA1 LEU 145 HD23 -0.41 -0.00 -0.05 -0.04 0.89 0.39 2qopA1 LYS 146 H 0.00 0.59 -0.01 -0.55 8.42 8.45 2qopA1 LYS 146 HA -0.00 0.06 0.49 -0.75 4.32 4.12 2qopA1 LYS 146 HB2 0.02 0.02 0.25 -0.04 1.87 2.11 2qopA1 LYS 146 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 2qopA1 LYS 146 HG2 -0.01 0.02 0.09 -0.04 1.46 1.52 2qopA1 LYS 146 HG3 0.00 -0.05 0.01 -0.04 1.46 1.39 2qopA1 LYS 146 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2qopA1 LYS 146 HD3 -0.00 0.02 0.08 -0.04 1.68 1.74 2qopA1 LYS 146 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2qopA1 LYS 146 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 2qopA1 HIS 147 H 0.11 0.41 -0.42 -0.55 8.41 7.97 2qopA1 HIS 147 HA -0.00 0.03 0.50 -0.75 4.63 4.40 2qopA1 HIS 147 HB2 -0.00 0.08 0.15 -0.04 3.26 3.45 2qopA1 HIS 147 HB3 -0.01 0.13 0.12 -0.04 3.20 3.40 2qopA1 HIS 147 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 2qopA1 HIS 147 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 2qopA1 CYS 148 H -0.02 0.34 -0.51 -0.55 8.50 7.77 2qopA1 CYS 148 HA -0.15 0.04 0.67 -0.75 4.58 4.39 2qopA1 CYS 148 HB2 -0.06 0.24 0.10 -0.04 2.97 3.21 2qopA1 CYS 148 HB3 -0.06 -0.08 -0.03 -0.04 2.97 2.76 2qopA1 ILE 149 H -0.01 0.32 -0.15 -0.55 8.25 7.86 2qopA1 ILE 149 HA -0.02 0.22 0.57 -0.75 4.18 4.20 2qopA1 ILE 149 HB 0.00 0.08 0.17 -0.04 1.89 2.10 2qopA1 ILE 149 HG12 -0.03 0.24 0.08 -0.04 1.49 1.75 2qopA1 ILE 149 HG13 -0.02 -0.04 -0.00 -0.04 1.21 1.10 2qopA1 ILE 149 HG23 -0.00 0.01 -0.00 -0.04 0.93 0.89 2qopA1 ILE 149 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.67 2qopA1 GLU 150 H 0.03 0.41 -0.13 -0.55 8.60 8.36 2qopA1 GLU 150 HA 0.02 0.07 0.46 -0.75 4.29 4.08 2qopA1 GLU 150 HB2 0.11 0.07 0.11 -0.04 2.09 2.34 2qopA1 GLU 150 HB3 0.06 -0.03 0.04 -0.04 1.99 2.02 2qopA1 GLU 150 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2qopA1 GLU 150 HG3 0.04 0.12 0.10 -0.04 2.34 2.55 2qopA1 ALA 151 H -0.02 0.16 -0.41 -0.55 8.40 7.59 2qopA1 ALA 151 HA 0.00 0.13 0.63 -0.75 4.34 4.35 2qopA1 ALA 151 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.41 2qopA1 LYS 152 H -0.01 0.23 -0.71 -0.55 8.42 7.38 2qopA1 LYS 152 HA -0.01 0.13 0.28 -0.75 4.32 3.97 2qopA1 LYS 152 HB2 -0.00 0.01 -0.20 -0.04 1.87 1.64 2qopA1 LYS 152 HB3 -0.00 0.08 0.12 -0.04 1.79 1.94 2qopA1 LYS 152 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 2qopA1 LYS 152 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 2qopA1 LYS 152 HD2 -0.00 -0.11 0.02 -0.04 1.69 1.56 2qopA1 LYS 152 HD3 -0.00 0.16 0.06 -0.04 1.68 1.85 2qopA1 LYS 152 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 2qopA1 LYS 152 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 2qopA1 MET 153 H -0.03 0.41 -0.07 -0.55 8.47 8.23 2qopA1 MET 153 HA -0.02 0.16 0.74 -0.75 4.52 4.65 2qopA1 MET 153 HB2 -0.05 -0.02 0.07 -0.04 2.15 2.10 2qopA1 MET 153 HB3 -0.03 -0.07 0.06 -0.04 2.03 1.94 2qopA1 MET 153 HG2 -0.03 0.05 -0.01 -0.04 2.63 2.60 2qopA1 MET 153 HG3 -0.04 0.13 -0.18 -0.04 2.56 2.43 2qopA1 MET 153 HE3 -0.03 0.04 0.11 -0.04 2.10 2.18 2qopA1 LEU 154 H -0.02 0.27 -0.04 -0.55 8.37 8.04 2qopA1 LEU 154 HA 0.01 0.21 0.65 -0.75 4.35 4.46 2qopA1 LEU 154 HB2 -0.02 -0.07 -0.15 -0.04 1.64 1.35 2qopA1 LEU 154 HB3 0.00 0.10 -0.08 -0.04 1.64 1.62 2qopA1 LEU 154 HG -0.01 -0.11 -0.35 -0.04 1.64 1.13 2qopA1 LEU 154 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2qopA1 LEU 154 HD23 0.09 0.04 -0.05 -0.04 0.89 0.93 2qopA1 PRO 155 HA 0.00 0.01 0.33 -0.51 4.44 4.28 2qopA1 PRO 155 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 2qopA1 PRO 155 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 2qopA1 PRO 155 HG2 0.02 0.17 0.10 -0.04 2.03 2.27 2qopA1 PRO 155 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2qopA1 PRO 155 HD2 0.04 0.24 0.08 -0.04 3.68 3.99 2qopA1 PRO 155 HD3 0.02 0.16 0.13 -0.04 3.65 3.91 2qopA1 ALA 156 H -0.00 0.12 0.18 -0.55 8.40 8.15 2qopA1 ALA 156 HA -0.00 0.15 0.46 -0.75 4.34 4.19 2qopA1 ALA 156 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2qopA1 ASP 157 H 0.00 0.04 -0.21 -0.55 8.40 7.68 2qopA1 ASP 157 HA -0.00 0.19 0.59 -0.75 4.63 4.65 2qopA1 ASP 157 HB2 -0.00 0.07 0.23 -0.04 2.71 2.97 2qopA1 ASP 157 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.69 2qopA1 LEU 158 H -0.01 0.31 -0.67 -0.55 8.37 7.45 2qopA1 LEU 158 HA 0.01 0.13 0.53 -0.75 4.35 4.26 2qopA1 LEU 158 HB2 0.01 0.07 -0.04 -0.04 1.64 1.63 2qopA1 LEU 158 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 2qopA1 LEU 158 HG -0.05 -0.03 -0.37 -0.04 1.64 1.15 2qopA1 LEU 158 HD13 0.10 0.06 -0.01 -0.04 0.93 1.04 2qopA1 LEU 158 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 2qopA1 MET 159 H -0.00 0.48 0.20 -0.55 8.47 8.60 2qopA1 MET 159 HA -0.02 0.07 0.66 -0.75 4.52 4.49 2qopA1 MET 159 HB2 -0.00 0.06 0.24 -0.04 2.15 2.40 2qopA1 MET 159 HB3 -0.01 -0.25 0.08 -0.04 2.03 1.81 2qopA1 MET 159 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.54 2qopA1 MET 159 HG3 -0.00 0.29 0.03 -0.04 2.56 2.83 2qopA1 MET 159 HE3 -0.01 -0.04 0.01 -0.04 2.10 2.01 2qopA1 THR 160 H -0.03 0.24 0.21 -0.55 8.28 8.15 2qopA1 THR 160 HA -0.08 0.14 0.37 -0.75 4.39 4.06 2qopA1 THR 160 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 2qopA1 THR 160 HG23 -0.04 0.06 0.00 -0.04 1.22 1.20 2qopA1 ARG 161 H -0.03 0.13 0.01 -0.55 8.46 8.02 2qopA1 ARG 161 HA -0.03 0.10 0.52 -0.75 4.34 4.18 2qopA1 ARG 161 HB2 -0.03 0.04 0.10 -0.04 1.90 1.96 2qopA1 ARG 161 HB3 -0.03 0.00 0.10 -0.04 1.80 1.83 2qopA1 ARG 161 HG2 -0.06 0.04 -0.03 -0.04 1.67 1.59 2qopA1 ARG 161 HG3 -0.07 0.02 -0.26 -0.04 1.67 1.32 2qopA1 ARG 161 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.03 2qopA1 ARG 161 HD3 -0.12 -0.05 0.09 -0.04 3.22 3.09 2qopA1 ARG 162 H -0.02 0.10 -0.22 -0.55 8.46 7.76 2qopA1 ARG 162 HA -0.02 0.06 0.45 -0.75 4.34 4.08 2qopA1 ARG 162 HB2 -0.00 0.10 0.10 -0.04 1.90 2.06 2qopA1 ARG 162 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 2qopA1 ARG 162 HG2 -0.02 -0.12 0.01 -0.04 1.67 1.51 2qopA1 ARG 162 HG3 -0.01 0.10 0.05 -0.04 1.67 1.77 2qopA1 ARG 162 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.15 2qopA1 ARG 162 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2qopA1 ALA 163 H -0.03 0.35 -0.31 -0.55 8.40 7.87 2qopA1 ALA 163 HA 0.13 0.07 0.51 -0.75 4.34 4.29 2qopA1 ALA 163 HB3 -0.29 0.04 0.07 -0.04 1.41 1.19 2qopA1 ALA 164 H -0.00 0.35 -0.28 -0.55 8.40 7.92 2qopA1 ALA 164 HA 0.10 0.03 0.51 -0.75 4.34 4.23 2qopA1 ALA 164 HB3 0.14 0.02 0.16 -0.04 1.41 1.69 2qopA1 ILE 165 H -0.00 0.40 -0.14 -0.55 8.25 7.96 2qopA1 ILE 165 HA 0.09 0.04 0.49 -0.75 4.18 4.05 2qopA1 ILE 165 HB -0.02 0.11 0.11 -0.04 1.89 2.05 2qopA1 ILE 165 HG12 -0.16 0.34 0.14 -0.04 1.49 1.77 2qopA1 ILE 165 HG13 -0.15 -0.03 0.01 -0.04 1.21 1.01 2qopA1 ILE 165 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2qopA1 ILE 165 HD13 -0.66 -0.02 -0.02 -0.04 0.88 0.14 2qopA1 ILE 166 H 0.08 0.35 -0.23 -0.55 8.25 7.90 2qopA1 ILE 166 HA 0.09 0.05 0.45 -0.75 4.18 4.01 2qopA1 ILE 166 HB 0.15 0.08 0.15 -0.04 1.89 2.23 2qopA1 ILE 166 HG12 0.06 0.31 0.13 -0.04 1.49 1.95 2qopA1 ILE 166 HG13 0.05 0.00 0.01 -0.04 1.21 1.23 2qopA1 ILE 166 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.81 2qopA1 ILE 166 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 2qopA1 MET 167 H 0.16 0.53 -0.12 -0.55 8.47 8.50 2qopA1 MET 167 HA 0.17 0.03 0.34 -0.75 4.52 4.31 2qopA1 MET 167 HB2 0.19 0.14 0.15 -0.04 2.15 2.58 2qopA1 MET 167 HB3 0.13 0.03 0.17 -0.04 2.03 2.32 2qopA1 MET 167 HG2 0.11 -0.04 -0.18 -0.04 2.63 2.48 2qopA1 MET 167 HG3 0.15 -0.03 0.02 -0.04 2.56 2.66 2qopA1 MET 167 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.09 2qopA1 ARG 168 H 0.18 0.42 -0.16 -0.55 8.46 8.35 2qopA1 ARG 168 HA 0.10 0.01 0.48 -0.75 4.34 4.18 2qopA1 ARG 168 HB2 0.04 0.02 0.11 -0.04 1.90 2.03 2qopA1 ARG 168 HB3 0.22 0.11 0.10 -0.04 1.80 2.18 2qopA1 ARG 168 HG2 0.09 0.01 -0.13 -0.04 1.67 1.60 2qopA1 ARG 168 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 2qopA1 ARG 168 HD2 -0.39 0.04 0.01 -0.04 3.22 2.84 2qopA1 ARG 168 HD3 -0.08 -0.01 -0.00 -0.04 3.22 3.09 2qopA1 GLY 169 H 0.15 0.40 -0.25 -0.55 8.43 8.19 2qopA1 GLY 169 HA2 0.08 0.01 0.45 -0.51 4.01 4.04 2qopA1 GLY 169 HA3 0.09 0.11 0.31 -0.51 4.01 4.02 2qopA1 TYR 170 H 0.21 0.66 -0.10 -0.55 8.29 8.51 2qopA1 TYR 170 HA -0.03 0.04 0.50 -0.75 4.56 4.32 2qopA1 TYR 170 HB2 -0.00 0.02 0.07 -0.04 3.06 3.10 2qopA1 TYR 170 HB3 0.02 0.08 0.13 -0.04 2.98 3.17 2qopA1 TYR 170 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 2qopA1 TYR 170 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 2qopA1 ILE 171 H 0.16 0.48 -0.09 -0.55 8.25 8.25 2qopA1 ILE 171 HA -0.02 0.07 0.49 -0.75 4.18 3.97 2qopA1 ILE 171 HB 0.11 0.03 0.19 -0.04 1.89 2.18 2qopA1 ILE 171 HG12 0.23 0.26 0.14 -0.04 1.49 2.07 2qopA1 ILE 171 HG13 0.13 -0.06 0.02 -0.04 1.21 1.27 2qopA1 ILE 171 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 2qopA1 ILE 171 HD13 0.21 -0.01 -0.05 -0.04 0.88 1.00 2qopA1 SER 172 H 0.07 0.57 0.07 -0.55 8.46 8.62 2qopA1 SER 172 HA 0.09 0.02 0.44 -0.75 4.49 4.28 2qopA1 SER 172 HB2 0.12 0.16 0.10 -0.04 3.95 4.29 2qopA1 SER 172 HB3 0.32 -0.04 0.07 -0.04 3.93 4.24 2qopA1 GLY 173 H -0.05 0.28 -0.54 -0.55 8.43 7.57 2qopA1 GLY 173 HA2 -0.15 0.04 0.51 -0.51 4.01 3.90 2qopA1 GLY 173 HA3 -0.11 0.21 0.29 -0.51 4.01 3.89 2qopA1 LEU 174 H -0.19 0.42 -0.16 -0.55 8.37 7.89 2qopA1 LEU 174 HA -0.08 0.05 0.52 -0.75 4.35 4.08 2qopA1 LEU 174 HB2 -0.23 0.14 0.16 -0.04 1.64 1.67 2qopA1 LEU 174 HB3 -0.16 -0.06 0.04 -0.04 1.64 1.42 2qopA1 LEU 174 HG -0.58 0.08 0.09 -0.04 1.64 1.19 2qopA1 LEU 174 HD13 -0.89 -0.01 0.01 -0.04 0.93 0.00 2qopA1 LEU 174 HD23 -0.68 -0.02 0.00 -0.04 0.89 0.15 2qopA1 MET 175 H -0.05 0.29 -0.36 -0.55 8.47 7.80 2qopA1 MET 175 HA 0.11 0.08 0.55 -0.75 4.52 4.51 2qopA1 MET 175 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 2qopA1 MET 175 HB3 0.15 -0.01 -0.02 -0.04 2.03 2.12 2qopA1 MET 175 HG2 0.06 0.00 -0.02 -0.04 2.63 2.63 2qopA1 MET 175 HG3 0.03 0.07 -0.02 -0.04 2.56 2.60 2qopA1 MET 175 HE3 0.16 -0.01 -0.02 -0.04 2.10 2.19 2qopA1 GLU 176 H -0.32 0.51 -0.09 -0.55 8.60 8.16 2qopA1 GLU 176 HA -0.19 0.07 0.45 -0.75 4.29 3.86 2qopA1 GLU 176 HB2 -0.68 -0.00 0.10 -0.04 2.09 1.46 2qopA1 GLU 176 HB3 -1.92 0.03 0.14 -0.04 1.99 0.21 2qopA1 GLU 176 HG2 -0.41 -0.05 0.05 -0.04 2.34 1.90 2qopA1 GLU 176 HG3 -0.26 0.17 0.16 -0.04 2.34 2.37 2qopA1 ASN 177 H 0.02 0.33 -0.33 -0.55 8.53 8.01 2qopA1 ASN 177 HA 0.12 0.08 0.61 -0.75 4.76 4.82 2qopA1 ASN 177 HB2 0.15 0.08 0.14 -0.04 2.88 3.21 2qopA1 ASN 177 HB3 0.28 -0.04 -0.02 -0.04 2.79 2.97 2qopA1 ASN 177 HD21 -0.08 -0.09 -0.00 -0.04 7.03 6.82 2qopA1 ASN 177 HD22 -0.07 0.24 0.11 -0.04 7.74 7.98 2qopA1 TRP 178 H 0.35 0.30 -0.31 -0.55 7.97 7.76 2qopA1 TRP 178 HA -0.26 0.20 0.51 -0.75 4.62 4.31 2qopA1 TRP 178 HB2 -0.12 0.04 0.12 -0.04 3.23 3.23 2qopA1 TRP 178 HB3 -0.03 0.09 0.10 -0.04 3.23 3.35 2qopA1 TRP 178 HD1 -1.31 0.01 0.07 -0.04 7.22 5.95 2qopA1 TRP 178 HE1 -0.23 0.04 0.30 -0.04 10.20 10.26 2qopA1 TRP 178 HE3 -0.01 0.08 -0.26 -0.04 7.59 7.36 2qopA1 TRP 178 HZ2 -0.07 -0.06 0.09 -0.04 7.44 7.36 2qopA1 TRP 178 HZ3 -0.01 0.15 0.07 -0.04 7.13 7.30 2qopA1 TRP 178 HH2 -0.04 0.08 0.10 -0.04 7.19 7.30 2qopA1 LEU 179 H 0.31 0.35 -0.20 -0.55 8.37 8.29 2qopA1 LEU 179 HA -0.06 0.07 0.46 -0.75 4.35 4.07 2qopA1 LEU 179 HB2 0.48 0.03 0.03 -0.04 1.64 2.14 2qopA1 LEU 179 HB3 0.31 -0.03 0.00 -0.04 1.64 1.89 2qopA1 LEU 179 HG 0.46 0.06 0.03 -0.04 1.64 2.15 2qopA1 LEU 179 HD13 0.38 -0.03 -0.27 -0.04 0.93 0.96 2qopA1 LEU 179 HD23 0.32 0.00 0.03 -0.04 0.89 1.19 2qopA1 PHE 180 H 0.24 0.15 -0.53 -0.55 8.34 7.65 2qopA1 PHE 180 HA -0.40 0.07 0.60 -0.75 4.62 4.14 2qopA1 PHE 180 HB2 0.16 0.16 0.15 -0.04 3.15 3.57 2qopA1 PHE 180 HB3 0.00 0.05 0.12 -0.04 3.06 3.19 2qopA1 PHE 180 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 2qopA1 PHE 180 HE2 0.02 -0.03 0.01 -0.04 7.38 7.33 2qopA1 PHE 180 HZ 0.00 -0.05 0.01 -0.04 7.32 7.25 2qopA1 ALA 181 H -0.00 0.47 -0.18 -0.55 8.40 8.14 2qopA1 ALA 181 HA -0.23 0.16 0.84 -0.75 4.34 4.36 2qopA1 ALA 181 HB3 0.04 -0.02 0.07 -0.04 1.41 1.47 2qopA1 PRO 182 HA -1.53 0.19 0.67 -0.51 4.44 3.26 2qopA1 PRO 182 HB2 -0.45 -0.05 -0.01 -0.04 2.28 1.72 2qopA1 PRO 182 HB3 -1.11 0.04 0.12 -0.04 2.02 1.02 2qopA1 PRO 182 HG2 -0.37 -0.02 0.05 -0.04 2.03 1.65 2qopA1 PRO 182 HG3 -0.59 0.18 0.00 -0.04 2.03 1.57 2qopA1 PRO 182 HD2 -0.31 -0.04 0.18 -0.04 3.68 3.46 2qopA1 PRO 182 HD3 -0.37 0.34 -0.15 -0.04 3.65 3.43 2qopA1 GLN 183 H -0.24 0.13 -0.09 -0.55 8.47 7.72 2qopA1 GLN 183 HA -0.09 0.14 0.54 -0.75 4.36 4.20 2qopA1 GLN 183 HB2 -0.11 0.00 0.06 -0.04 2.15 2.06 2qopA1 GLN 183 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 2qopA1 GLN 183 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.30 2qopA1 GLN 183 HG3 -0.06 0.01 -0.00 -0.04 2.39 2.30 2qopA1 GLN 183 HE21 -0.14 0.04 0.01 -0.04 6.97 6.84 2qopA1 GLN 183 HE22 -0.10 -0.01 0.01 -0.04 7.69 7.55 2qopA1 SER 184 H -0.14 0.18 -0.46 -0.55 8.46 7.50 2qopA1 SER 184 HA 0.07 0.05 0.44 -0.75 4.49 4.30 2qopA1 SER 184 HB2 0.23 -0.04 -0.01 -0.04 3.95 4.09 2qopA1 SER 184 HB3 0.07 -0.05 0.05 -0.04 3.93 3.96 2qopA1 PHE 185 H -0.14 0.33 -0.04 -0.55 8.34 7.94 2qopA1 PHE 185 HA 0.12 0.12 0.54 -0.75 4.62 4.64 2qopA1 PHE 185 HB2 0.18 -0.05 0.01 -0.04 3.15 3.24 2qopA1 PHE 185 HB3 0.12 0.09 -0.19 -0.04 3.06 3.03 2qopA1 PHE 185 HD2 0.20 -0.02 -0.36 -0.04 7.28 7.05 2qopA1 PHE 185 HE2 0.12 0.00 -0.14 -0.04 7.38 7.32 2qopA1 PHE 185 HZ 0.14 0.13 -0.01 -0.04 7.32 7.54 2qopA1 ASP 186 H 0.29 0.16 0.08 -0.55 8.40 8.39 2qopA1 ASP 186 HA 0.25 0.21 0.86 -0.75 4.63 5.19 2qopA1 ASP 186 HB2 0.12 0.11 0.08 -0.04 2.71 2.98 2qopA1 ASP 186 HB3 0.11 -0.05 0.17 -0.04 2.70 2.89 2qopA1 LEU 187 H -0.17 0.33 0.16 -0.55 8.37 8.15 2qopA1 LEU 187 HA 0.35 0.11 0.43 -0.75 4.35 4.48 2qopA1 LEU 187 HB2 -0.50 0.10 0.05 -0.04 1.64 1.24 2qopA1 LEU 187 HB3 -1.15 0.03 0.07 -0.04 1.64 0.55 2qopA1 LEU 187 HG -0.14 -0.04 -0.13 -0.04 1.64 1.29 2qopA1 LEU 187 HD13 0.33 0.00 -0.04 -0.04 0.93 1.18 2qopA1 LEU 187 HD23 -0.32 0.02 -0.04 -0.04 0.89 0.51 2qopA1 LYS 188 H -0.20 0.10 -0.02 -0.55 8.42 7.75 2qopA1 LYS 188 HA -0.15 0.14 0.42 -0.75 4.32 3.97 2qopA1 LYS 188 HB2 -0.20 0.06 0.12 -0.04 1.87 1.81 2qopA1 LYS 188 HB3 -0.07 -0.02 0.07 -0.04 1.79 1.73 2qopA1 LYS 188 HG2 -0.06 -0.01 -0.09 -0.04 1.46 1.26 2qopA1 LYS 188 HG3 -0.11 0.00 0.10 -0.04 1.46 1.42 2qopA1 LYS 188 HD2 -0.06 0.00 0.01 -0.04 1.69 1.60 2qopA1 LYS 188 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.60 2qopA1 LYS 188 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2qopA1 LYS 188 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2qopA1 LYS 189 H -0.03 0.08 -0.18 -0.55 8.42 7.74 2qopA1 LYS 189 HA -0.04 0.13 0.47 -0.75 4.32 4.13 2qopA1 LYS 189 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2qopA1 LYS 189 HB3 -0.02 0.04 0.02 -0.04 1.79 1.80 2qopA1 LYS 189 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 2qopA1 LYS 189 HG3 0.00 -0.07 0.01 -0.04 1.46 1.36 2qopA1 LYS 189 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 2qopA1 LYS 189 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2qopA1 LYS 189 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2qopA1 LYS 189 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 2qopA1 GLU 190 H -0.09 0.24 -0.41 -0.55 8.60 7.79 2qopA1 GLU 190 HA -0.24 0.15 0.77 -0.75 4.29 4.21 2qopA1 GLU 190 HB2 -0.34 0.19 0.08 -0.04 2.09 1.97 2qopA1 GLU 190 HB3 -0.85 -0.06 0.14 -0.04 1.99 1.18 2qopA1 GLU 190 HG2 -0.04 -0.07 -0.09 -0.04 2.34 2.10 2qopA1 GLU 190 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2qopA1 ALA 191 H -0.13 0.27 -0.48 -0.55 8.40 7.52 2qopA1 ALA 191 HA 0.02 0.07 0.42 -0.75 4.34 4.10 2qopA1 ALA 191 HB3 -0.04 0.07 0.12 -0.04 1.41 1.52 2qopA1 ARG 192 H -0.08 0.22 -0.13 -0.55 8.46 7.92 2qopA1 ARG 192 HA -0.03 0.07 0.43 -0.75 4.34 4.07 2qopA1 ARG 192 HB2 -0.05 0.05 0.02 -0.04 1.90 1.87 2qopA1 ARG 192 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 2qopA1 ARG 192 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 2qopA1 ARG 192 HG3 -0.03 0.02 0.04 -0.04 1.67 1.65 2qopA1 ARG 192 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2qopA1 ARG 192 HD3 -0.01 0.03 0.00 -0.04 3.22 3.19 2qopA1 ASP 193 H -0.17 0.14 -0.49 -0.55 8.40 7.34 2qopA1 ASP 193 HA -0.05 0.10 0.59 -0.75 4.63 4.51 2qopA1 ASP 193 HB2 -0.32 0.15 0.12 -0.04 2.71 2.63 2qopA1 ASP 193 HB3 -0.10 0.00 0.01 -0.04 2.70 2.57 2qopA1 TYR 194 H -0.16 0.49 -0.03 -0.55 8.29 8.04 2qopA1 TYR 194 HA 0.10 0.05 0.48 -0.75 4.56 4.45 2qopA1 TYR 194 HB2 0.04 0.09 0.15 -0.04 3.06 3.30 2qopA1 TYR 194 HB3 0.08 -0.02 0.02 -0.04 2.98 3.03 2qopA1 TYR 194 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.04 2qopA1 TYR 194 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.76 2qopA1 VAL 195 H 0.12 0.47 -0.12 -0.55 8.24 8.16 2qopA1 VAL 195 HA 0.12 0.05 0.49 -0.75 4.13 4.04 2qopA1 VAL 195 HB 0.02 0.06 0.04 -0.04 2.12 2.20 2qopA1 VAL 195 HG13 0.01 0.04 0.03 -0.04 0.97 1.01 2qopA1 VAL 195 HG23 0.08 0.05 -0.12 -0.04 0.95 0.92 2qopA1 ALA 196 H 0.02 0.25 -0.47 -0.55 8.40 7.66 2qopA1 ALA 196 HA -0.03 0.03 0.47 -0.75 4.34 4.06 2qopA1 ALA 196 HB3 -0.02 0.08 0.12 -0.04 1.41 1.56 2qopA1 ILE 197 H 0.03 0.40 -0.20 -0.55 8.25 7.94 2qopA1 ILE 197 HA -0.07 0.04 0.48 -0.75 4.18 3.88 2qopA1 ILE 197 HB 0.05 0.12 0.09 -0.04 1.89 2.11 2qopA1 ILE 197 HG12 0.02 -0.04 0.02 -0.04 1.49 1.44 2qopA1 ILE 197 HG13 0.05 0.16 0.12 -0.04 1.21 1.50 2qopA1 ILE 197 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.78 2qopA1 ILE 197 HD13 0.17 -0.03 -0.02 -0.04 0.88 0.96 2qopA1 LEU 198 H -0.12 0.36 -0.25 -0.55 8.37 7.81 2qopA1 LEU 198 HA -0.58 0.02 0.42 -0.75 4.35 3.46 2qopA1 LEU 198 HB2 -0.27 0.08 0.13 -0.04 1.64 1.55 2qopA1 LEU 198 HB3 -0.07 0.17 0.18 -0.04 1.64 1.88 2qopA1 LEU 198 HG 0.06 -0.02 0.01 -0.04 1.64 1.64 2qopA1 LEU 198 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.79 2qopA1 LEU 198 HD23 -0.24 -0.02 0.01 -0.04 0.89 0.60 2qopA1 LEU 199 H -0.11 0.51 -0.19 -0.55 8.37 8.03 2qopA1 LEU 199 HA -0.02 0.03 0.49 -0.75 4.35 4.10 2qopA1 LEU 199 HB2 -0.05 0.13 0.17 -0.04 1.64 1.85 2qopA1 LEU 199 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.52 2qopA1 LEU 199 HG 0.04 -0.04 0.01 -0.04 1.64 1.62 2qopA1 LEU 199 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2qopA1 LEU 199 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2qopA1 GLU 200 H -0.13 0.43 -0.22 -0.55 8.60 8.13 2qopA1 GLU 200 HA -0.07 0.05 0.44 -0.75 4.29 3.95 2qopA1 GLU 200 HB2 -0.09 0.08 0.15 -0.04 2.09 2.19 2qopA1 GLU 200 HB3 -0.07 -0.06 0.07 -0.04 1.99 1.90 2qopA1 GLU 200 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 2qopA1 GLU 200 HG3 -0.05 0.01 0.03 -0.04 2.34 2.28 2qopA1 MET 201 H -0.34 0.33 -0.53 -0.55 8.47 7.38 2qopA1 MET 201 HA -0.17 0.01 0.61 -0.75 4.52 4.21 2qopA1 MET 201 HB2 -0.72 0.27 0.16 -0.04 2.15 1.81 2qopA1 MET 201 HB3 -0.37 -0.05 -0.02 -0.04 2.03 1.56 2qopA1 MET 201 HG2 -0.19 -0.07 0.05 -0.04 2.63 2.38 2qopA1 MET 201 HG3 -0.31 0.25 0.05 -0.04 2.56 2.51 2qopA1 MET 201 HE3 -0.56 0.02 -0.01 -0.04 2.10 1.52 2qopA1 TYR 202 H -0.40 0.31 -0.12 -0.55 8.29 7.53 2qopA1 TYR 202 HA -0.03 0.08 0.33 -0.75 4.56 4.18 2qopA1 TYR 202 HB2 -0.04 0.10 0.05 -0.04 3.06 3.14 2qopA1 TYR 202 HB3 -0.03 -0.04 0.06 -0.04 2.98 2.93 2qopA1 TYR 202 HD2 -0.04 0.01 0.01 -0.04 7.15 7.09 2qopA1 TYR 202 HE2 -0.04 -0.06 -0.02 -0.04 6.85 6.69 2qopA1 LEU 203 H 0.00 0.13 -0.38 -0.55 8.37 7.58 2qopA1 LEU 203 HA 0.03 0.18 0.88 -0.75 4.35 4.68 2qopA1 LEU 203 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 2qopA1 LEU 203 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 2qopA1 LEU 203 HG -0.00 0.11 0.09 -0.04 1.64 1.80 2qopA1 LEU 203 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2qopA1 LEU 203 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2qopA1 LEU 204 H -0.02 0.11 -0.23 -0.55 8.37 7.68 2qopA1 LEU 204 HA -0.01 0.15 0.89 -0.75 4.35 4.63 2qopA1 LEU 204 HB2 -0.03 0.20 0.09 -0.04 1.64 1.85 2qopA1 LEU 204 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.51 2qopA1 LEU 204 HG -0.01 -0.03 0.07 -0.04 1.64 1.63 2qopA1 LEU 204 HD13 -0.02 0.06 -0.10 -0.04 0.93 0.83 2qopA1 LEU 204 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2qopA1 CYS 205 H -0.04 0.23 0.22 -0.55 8.50 8.36 2qopA1 CYS 205 HA -0.02 0.02 0.41 -0.75 4.58 4.23 2qopA1 CYS 205 HB2 -0.05 0.20 0.30 -0.04 2.97 3.38 2qopA1 CYS 205 HB3 -0.03 0.04 0.09 -0.04 2.97 3.03 2qopA1 PRO 206 HA 0.00 0.08 0.57 -0.51 4.44 4.58 2qopA1 PRO 206 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 2qopA1 PRO 206 HB3 -0.00 0.01 0.17 -0.04 2.02 2.15 2qopA1 PRO 206 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2qopA1 PRO 206 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2qopA1 PRO 206 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 2qopA1 PRO 206 HD3 -0.01 0.24 0.26 -0.04 3.65 4.09 2qopA1 THR 207 H -0.00 0.15 0.12 -0.55 8.28 8.01 2qopA1 THR 207 HA -0.00 0.06 0.40 -0.75 4.39 4.09 2qopA1 THR 207 HB -0.00 -0.01 0.08 -0.04 4.32 4.35 2qopA1 THR 207 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2qopA1 LEU 208 H 0.01 0.65 -0.75 -0.55 8.37 7.74 2qopA1 LEU 208 HA 0.02 0.02 0.64 -0.75 4.35 4.28 2qopA1 LEU 208 HB2 0.04 0.26 0.02 -0.04 1.64 1.92 2qopA1 LEU 208 HB3 0.06 -0.11 0.01 -0.04 1.64 1.57 2qopA1 LEU 208 HG 0.03 0.00 -0.03 -0.04 1.64 1.60 2qopA1 LEU 208 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2qopA1 LEU 208 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 2qopA1 ARG 209 H 0.01 -0.06 -0.24 -0.55 8.46 7.62 2qopA1 ARG 209 HA 0.01 0.37 0.61 -0.75 4.34 4.57 2qopA1 ARG 209 HB2 0.00 -0.11 -0.06 -0.04 1.90 1.69 2qopA1 ARG 209 HB3 0.00 0.01 0.00 -0.04 1.80 1.77 2qopA1 ARG 209 HG2 0.01 0.01 -0.02 -0.04 1.67 1.64 2qopA1 ARG 209 HG3 0.00 -0.01 -0.08 -0.04 1.67 1.55 2qopA1 ARG 209 HD2 0.01 -0.09 -0.15 -0.04 3.22 2.95 2qopA1 ARG 209 HD3 0.02 0.02 -0.28 -0.04 3.22 2.94 2qopA1 ASN 210 H 0.00 0.36 0.23 -0.55 8.53 8.57 2qopA1 ASN 210 HA -0.00 0.10 0.69 -0.75 4.76 4.79 2qopA1 ASN 210 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.90 2qopA1 ASN 210 HB3 -0.00 0.05 -0.21 -0.04 2.79 2.59 2qopA1 ASN 210 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 2qopA1 ASN 210 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 2qopA1 PRO 211 HA -0.00 0.09 0.54 -0.51 4.44 4.56 2qopA1 PRO 211 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.23 2qopA1 PRO 211 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2qopA1 PRO 211 HG2 -0.00 0.03 0.01 -0.04 2.03 2.02 2qopA1 PRO 211 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2qopA1 PRO 211 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 2qopA1 PRO 211 HD3 -0.00 0.13 0.12 -0.04 3.65 3.85 2qopA1 ALA 212 H -0.00 0.10 0.06 -0.55 8.40 8.01 2qopA1 ALA 212 HA -0.00 0.15 0.16 -0.75 4.34 3.90 2qopA1 ALA 212 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46