============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 15 1.000 -11.660 -3.166 11.609 -99.200 -91.000 PHE 32 1.000 5.777 4.496 19.840 -99.200 -91.000 PHE 39 1.000 -12.724 -7.797 15.056 -99.200 -91.000 TRP 40 1.040 -13.654 -3.905 21.337 -99.200 -91.000 TRP6 40 1.020 -14.867 -4.314 23.319 -99.200 -91.000 HIS 51 0.900 -12.239 6.589 23.395 -99.200 -91.000 TYR 52 0.840 -14.893 9.544 20.805 -99.200 -91.000 HIS 55 0.900 -14.852 15.076 22.294 -99.200 -91.000 TYR 60 0.840 -18.054 16.844 18.081 -99.200 -91.000 PHE 61 1.000 -21.721 12.140 23.091 -99.200 -91.000 PHE 67 1.000 -17.069 6.469 11.846 -99.200 -91.000 TYR 78 0.840 -0.029 0.325 19.044 -99.200 -91.000 HIS 114 0.900 -9.086 8.485 20.892 -99.200 -91.000 TRP 129 1.040 -11.724 1.727 24.742 -99.200 -91.000 TRP6 129 1.020 -13.526 1.058 23.368 -99.200 -91.000 PHE 130 1.000 -7.316 -3.395 26.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8qA1 ALA -1 HA 0.01 0.02 0.17 -0.75 4.34 3.78 2b8qA1 ALA -1 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 2b8qA1 GLY 0 H 0.01 0.10 0.08 -0.55 8.43 8.08 2b8qA1 GLY 0 HA2 0.02 0.27 0.88 -0.51 4.01 4.67 2b8qA1 GLY 0 HA3 0.02 -0.04 0.38 -0.51 4.01 3.87 2b8qA1 LEU 1 H 0.02 0.18 -0.22 -0.55 8.37 7.80 2b8qA1 LEU 1 HA 0.05 -0.03 0.25 -0.75 4.35 3.86 2b8qA1 LEU 1 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 2b8qA1 LEU 1 HB3 0.03 0.04 -0.10 -0.04 1.64 1.56 2b8qA1 LEU 1 HG 0.04 -0.01 -0.02 -0.04 1.64 1.62 2b8qA1 LEU 1 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 2b8qA1 LEU 1 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2b8qA1 GLN 2 H 0.08 0.30 0.34 -0.55 8.47 8.64 2b8qA1 GLN 2 HA 0.04 0.18 0.82 -0.75 4.36 4.64 2b8qA1 GLN 2 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 2b8qA1 GLN 2 HB3 0.06 -0.14 -0.02 -0.04 2.02 1.88 2b8qA1 GLN 2 HG2 0.04 0.01 0.15 -0.04 2.40 2.55 2b8qA1 GLN 2 HG3 0.04 0.22 0.03 -0.04 2.39 2.63 2b8qA1 GLN 2 HE21 0.03 -0.03 0.02 -0.04 6.97 6.94 2b8qA1 GLN 2 HE22 0.03 0.13 0.02 -0.04 7.69 7.83 2b8qA1 ARG 3 H 0.04 0.23 0.24 -0.55 8.46 8.41 2b8qA1 ARG 3 HA 0.06 0.43 1.09 -0.75 4.34 5.17 2b8qA1 ARG 3 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 2b8qA1 ARG 3 HB3 0.03 0.04 -0.02 -0.04 1.80 1.81 2b8qA1 ARG 3 HG2 0.04 0.11 -0.02 -0.04 1.67 1.75 2b8qA1 ARG 3 HG3 0.04 -0.10 -0.30 -0.04 1.67 1.26 2b8qA1 ARG 3 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2b8qA1 ARG 3 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.10 2b8qA1 THR 4 H 0.06 0.66 0.30 -0.55 8.28 8.75 2b8qA1 THR 4 HA 0.06 0.10 0.83 -0.75 4.39 4.62 2b8qA1 THR 4 HB -0.00 -0.09 -0.29 -0.04 4.32 3.90 2b8qA1 THR 4 HG23 -0.02 0.04 -0.26 -0.04 1.22 0.94 2b8qA1 LEU 5 H 0.10 0.06 0.21 -0.55 8.37 8.20 2b8qA1 LEU 5 HA 0.11 0.37 1.23 -0.75 4.35 5.31 2b8qA1 LEU 5 HB2 0.21 0.01 -0.06 -0.04 1.64 1.76 2b8qA1 LEU 5 HB3 0.22 -0.10 0.11 -0.04 1.64 1.84 2b8qA1 LEU 5 HG 0.08 0.18 -0.15 -0.04 1.64 1.71 2b8qA1 LEU 5 HD13 0.34 0.01 -0.27 -0.04 0.93 0.98 2b8qA1 LEU 5 HD23 0.20 -0.03 -0.27 -0.04 0.89 0.75 2b8qA1 VAL 6 H 0.08 0.80 0.44 -0.55 8.24 9.01 2b8qA1 VAL 6 HA 0.10 0.40 1.15 -0.75 4.13 5.02 2b8qA1 VAL 6 HB 0.22 -0.06 0.07 -0.04 2.12 2.32 2b8qA1 VAL 6 HG13 0.10 0.02 -0.16 -0.04 0.97 0.88 2b8qA1 VAL 6 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.86 2b8qA1 LEU 7 H 0.06 0.47 0.34 -0.55 8.37 8.69 2b8qA1 LEU 7 HA -0.20 0.37 1.16 -0.75 4.35 4.93 2b8qA1 LEU 7 HB2 -0.10 -0.10 0.11 -0.04 1.64 1.50 2b8qA1 LEU 7 HB3 -0.33 0.07 -0.10 -0.04 1.64 1.24 2b8qA1 LEU 7 HG -0.43 -0.04 -0.25 -0.04 1.64 0.87 2b8qA1 LEU 7 HD13 -0.87 0.00 -0.11 -0.04 0.93 -0.08 2b8qA1 LEU 7 HD23 -1.52 0.03 -0.08 -0.04 0.89 -0.71 2b8qA1 ILE 8 H -0.00 0.65 0.35 -0.55 8.25 8.70 2b8qA1 ILE 8 HA 0.03 0.16 0.81 -0.75 4.18 4.43 2b8qA1 ILE 8 HB 0.14 -0.15 0.23 -0.04 1.89 2.06 2b8qA1 ILE 8 HG12 0.06 0.07 0.02 -0.04 1.49 1.60 2b8qA1 ILE 8 HG13 0.04 -0.03 0.01 -0.04 1.21 1.19 2b8qA1 ILE 8 HG23 -0.14 0.02 -0.03 -0.04 0.93 0.75 2b8qA1 ILE 8 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 2b8qA1 LYS 9 H 0.07 0.67 0.23 -0.55 8.42 8.83 2b8qA1 LYS 9 HA 0.00 0.26 0.61 -0.75 4.32 4.44 2b8qA1 LYS 9 HB2 0.17 -0.18 -0.06 -0.04 1.87 1.76 2b8qA1 LYS 9 HB3 0.08 0.03 0.04 -0.04 1.79 1.90 2b8qA1 LYS 9 HG2 0.04 0.05 -0.22 -0.04 1.46 1.29 2b8qA1 LYS 9 HG3 0.09 0.12 -0.35 -0.04 1.46 1.28 2b8qA1 LYS 9 HD2 0.19 -0.15 -0.36 -0.04 1.69 1.34 2b8qA1 LYS 9 HD3 0.33 0.03 -0.11 -0.04 1.68 1.88 2b8qA1 LYS 9 HE2 0.22 0.01 -0.16 -0.04 2.99 3.02 2b8qA1 LYS 9 HE3 0.21 -0.01 -0.52 -0.04 2.99 2.63 2b8qA1 PRO 10 HA 0.15 0.22 0.45 -0.51 4.44 4.74 2b8qA1 PRO 10 HB2 -0.41 -0.06 -0.00 -0.04 2.28 1.77 2b8qA1 PRO 10 HB3 -0.15 0.03 -0.04 -0.04 2.02 1.82 2b8qA1 PRO 10 HG2 -0.57 0.16 0.02 -0.04 2.03 1.59 2b8qA1 PRO 10 HG3 -0.24 0.33 -0.13 -0.04 2.03 1.95 2b8qA1 PRO 10 HD2 -0.66 -0.01 0.11 -0.04 3.68 3.09 2b8qA1 PRO 10 HD3 -0.22 0.17 0.20 -0.04 3.65 3.76 2b8qA1 ASP 11 H 0.30 0.12 -0.22 -0.55 8.40 8.05 2b8qA1 ASP 11 HA 0.19 0.11 0.40 -0.75 4.63 4.58 2b8qA1 ASP 11 HB2 0.13 0.10 0.02 -0.04 2.71 2.92 2b8qA1 ASP 11 HB3 0.32 0.03 0.05 -0.04 2.70 3.05 2b8qA1 ALA 12 H 0.15 0.43 -0.48 -0.55 8.40 7.96 2b8qA1 ALA 12 HA 0.00 0.07 0.33 -0.75 4.34 3.98 2b8qA1 ALA 12 HB3 -0.09 0.06 -0.01 -0.04 1.41 1.33 2b8qA1 PHE 13 H 0.34 0.36 -0.14 -0.55 8.34 8.35 2b8qA1 PHE 13 HA 0.05 -0.05 0.47 -0.75 4.62 4.34 2b8qA1 PHE 13 HB2 0.05 0.16 0.13 -0.04 3.15 3.45 2b8qA1 PHE 13 HB3 0.07 0.01 0.01 -0.04 3.06 3.11 2b8qA1 PHE 13 HD2 0.07 0.07 -0.07 -0.04 7.28 7.31 2b8qA1 PHE 13 HE2 0.13 0.03 -0.21 -0.04 7.38 7.29 2b8qA1 PHE 13 HZ 0.27 -0.03 -0.23 -0.04 7.32 7.28 2b8qA1 GLU 14 H 0.20 0.52 -0.07 -0.55 8.60 8.70 2b8qA1 GLU 14 HA 0.11 0.04 0.40 -0.75 4.29 4.08 2b8qA1 GLU 14 HB2 0.12 0.03 0.08 -0.04 2.09 2.27 2b8qA1 GLU 14 HB3 0.12 -0.00 0.17 -0.04 1.99 2.23 2b8qA1 GLU 14 HG2 0.08 -0.05 -0.02 -0.04 2.34 2.31 2b8qA1 GLU 14 HG3 0.07 0.03 -0.21 -0.04 2.34 2.19 2b8qA1 ARG 15 H 0.07 0.44 -0.32 -0.55 8.46 8.09 2b8qA1 ARG 15 HA 0.03 0.16 0.67 -0.75 4.34 4.45 2b8qA1 ARG 15 HB2 0.03 0.05 0.06 -0.04 1.90 2.00 2b8qA1 ARG 15 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 2b8qA1 ARG 15 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 2b8qA1 ARG 15 HG3 0.05 -0.07 -0.07 -0.04 1.67 1.53 2b8qA1 ARG 15 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.14 2b8qA1 ARG 15 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2b8qA1 SER 16 H 0.03 0.33 -0.47 -0.55 8.46 7.80 2b8qA1 SER 16 HA -0.02 -0.06 0.38 -0.75 4.49 4.03 2b8qA1 SER 16 HB2 0.01 0.20 -0.09 -0.04 3.95 4.03 2b8qA1 SER 16 HB3 -0.00 -0.11 0.23 -0.04 3.93 4.01 2b8qA1 LEU 17 H -0.07 0.72 0.04 -0.55 8.37 8.51 2b8qA1 LEU 17 HA -0.04 0.20 0.91 -0.75 4.35 4.67 2b8qA1 LEU 17 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 2b8qA1 LEU 17 HB3 -0.03 -0.08 0.12 -0.04 1.64 1.61 2b8qA1 LEU 17 HG -0.01 0.18 -0.38 -0.04 1.64 1.39 2b8qA1 LEU 17 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2b8qA1 LEU 17 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 2b8qA1 VAL 18 H -0.16 0.19 -0.15 -0.55 8.24 7.57 2b8qA1 VAL 18 HA -0.19 0.10 0.37 -0.75 4.13 3.66 2b8qA1 VAL 18 HB -0.21 0.00 0.04 -0.04 2.12 1.91 2b8qA1 VAL 18 HG13 -0.18 0.01 -0.16 -0.04 0.97 0.61 2b8qA1 VAL 18 HG23 -0.93 0.03 -0.17 -0.04 0.95 -0.16 2b8qA1 ALA 19 H -0.07 0.17 -0.09 -0.55 8.40 7.86 2b8qA1 ALA 19 HA -0.02 0.08 0.36 -0.75 4.34 4.01 2b8qA1 ALA 19 HB3 -0.02 0.04 0.02 -0.04 1.41 1.40 2b8qA1 GLU 20 H -0.03 0.09 -0.35 -0.55 8.60 7.76 2b8qA1 GLU 20 HA -0.01 0.06 0.30 -0.75 4.29 3.87 2b8qA1 GLU 20 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 2b8qA1 GLU 20 HB3 -0.03 0.09 0.05 -0.04 1.99 2.07 2b8qA1 GLU 20 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.28 2b8qA1 GLU 20 HG3 -0.01 0.00 -0.34 -0.04 2.34 1.95 2b8qA1 ILE 21 H -0.03 0.46 -0.24 -0.55 8.25 7.89 2b8qA1 ILE 21 HA -0.02 0.06 0.43 -0.75 4.18 3.90 2b8qA1 ILE 21 HB -0.03 0.07 0.15 -0.04 1.89 2.04 2b8qA1 ILE 21 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 2b8qA1 ILE 21 HG13 -0.03 0.10 0.06 -0.04 1.21 1.30 2b8qA1 ILE 21 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2b8qA1 ILE 21 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.70 2b8qA1 MET 22 H -0.00 0.57 -0.03 -0.55 8.47 8.46 2b8qA1 MET 22 HA 0.08 -0.01 0.38 -0.75 4.52 4.21 2b8qA1 MET 22 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 2b8qA1 MET 22 HB3 0.10 -0.04 0.02 -0.04 2.03 2.07 2b8qA1 MET 22 HG2 0.14 -0.05 -0.02 -0.04 2.63 2.66 2b8qA1 MET 22 HG3 0.03 0.11 0.06 -0.04 2.56 2.72 2b8qA1 MET 22 HE3 0.07 -0.00 -0.06 -0.04 2.10 2.07 2b8qA1 GLY 23 H 0.00 0.63 -0.36 -0.55 8.43 8.17 2b8qA1 GLY 23 HA2 0.02 -0.00 0.43 -0.51 4.01 3.94 2b8qA1 GLY 23 HA3 0.00 0.08 0.26 -0.51 4.01 3.85 2b8qA1 ARG 24 H -0.01 0.45 -0.18 -0.55 8.46 8.17 2b8qA1 ARG 24 HA -0.00 0.05 0.46 -0.75 4.34 4.09 2b8qA1 ARG 24 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 2b8qA1 ARG 24 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 2b8qA1 ARG 24 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 2b8qA1 ARG 24 HG3 -0.01 0.39 0.16 -0.04 1.67 2.17 2b8qA1 ARG 24 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2b8qA1 ARG 24 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 2b8qA1 ILE 25 H -0.05 0.35 -0.23 -0.55 8.25 7.77 2b8qA1 ILE 25 HA -0.06 0.06 0.42 -0.75 4.18 3.85 2b8qA1 ILE 25 HB -0.24 0.10 0.06 -0.04 1.89 1.76 2b8qA1 ILE 25 HG12 -0.25 -0.02 -0.06 -0.04 1.49 1.12 2b8qA1 ILE 25 HG13 -0.12 0.12 -0.01 -0.04 1.21 1.16 2b8qA1 ILE 25 HG23 -0.98 -0.02 -0.16 -0.04 0.93 -0.27 2b8qA1 ILE 25 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.49 2b8qA1 GLU 26 H 0.00 0.46 -0.19 -0.55 8.60 8.32 2b8qA1 GLU 26 HA 0.07 0.12 0.50 -0.75 4.29 4.22 2b8qA1 GLU 26 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 2b8qA1 GLU 26 HB3 0.03 0.05 0.20 -0.04 1.99 2.23 2b8qA1 GLU 26 HG2 0.02 0.00 -0.16 -0.04 2.34 2.17 2b8qA1 GLU 26 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 2b8qA1 LYS 27 H 0.01 0.62 -0.15 -0.55 8.42 8.34 2b8qA1 LYS 27 HA -0.00 0.03 0.44 -0.75 4.32 4.04 2b8qA1 LYS 27 HB2 0.00 0.10 0.08 -0.04 1.87 2.01 2b8qA1 LYS 27 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.76 2b8qA1 LYS 27 HG2 0.00 0.25 0.12 -0.04 1.46 1.80 2b8qA1 LYS 27 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 2b8qA1 LYS 27 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2b8qA1 LYS 27 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2b8qA1 LYS 27 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2b8qA1 LYS 27 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2b8qA1 LYS 28 H 0.04 0.29 -0.55 -0.55 8.42 7.65 2b8qA1 LYS 28 HA -0.01 0.08 0.57 -0.75 4.32 4.20 2b8qA1 LYS 28 HB2 0.08 0.05 0.06 -0.04 1.87 2.01 2b8qA1 LYS 28 HB3 0.24 0.09 0.05 -0.04 1.79 2.13 2b8qA1 LYS 28 HG2 0.45 -0.06 -0.06 -0.04 1.46 1.75 2b8qA1 LYS 28 HG3 0.12 -0.02 0.07 -0.04 1.46 1.59 2b8qA1 LYS 28 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 2b8qA1 LYS 28 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 2b8qA1 LYS 28 HE2 0.12 0.01 -0.03 -0.04 2.99 3.05 2b8qA1 LYS 28 HE3 0.17 -0.03 -0.02 -0.04 2.99 3.07 2b8qA1 ASN 29 H -0.04 0.27 -0.67 -0.55 8.53 7.54 2b8qA1 ASN 29 HA -0.08 0.13 0.29 -0.75 4.76 4.34 2b8qA1 ASN 29 HB2 -0.15 0.00 -0.38 -0.04 2.88 2.32 2b8qA1 ASN 29 HB3 -0.30 0.00 0.28 -0.04 2.79 2.73 2b8qA1 ASN 29 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.90 2b8qA1 ASN 29 HD22 -0.11 -0.01 0.03 -0.04 7.74 7.60 2b8qA1 PHE 30 H 0.07 0.33 0.05 -0.55 8.34 8.23 2b8qA1 PHE 30 HA 0.02 0.20 0.95 -0.75 4.62 5.03 2b8qA1 PHE 30 HB2 -0.20 0.10 -0.05 -0.04 3.15 2.97 2b8qA1 PHE 30 HB3 -0.02 -0.12 -0.09 -0.04 3.06 2.79 2b8qA1 PHE 30 HD2 -0.05 0.07 -0.29 -0.04 7.28 6.96 2b8qA1 PHE 30 HE2 -0.03 -0.05 -0.29 -0.04 7.38 6.96 2b8qA1 PHE 30 HZ -0.03 0.03 -0.19 -0.04 7.32 7.09 2b8qA1 LYS 31 H 0.25 0.50 0.32 -0.55 8.42 8.93 2b8qA1 LYS 31 HA 0.18 0.22 1.09 -0.75 4.32 5.05 2b8qA1 LYS 31 HB2 0.08 -0.03 0.04 -0.04 1.87 1.92 2b8qA1 LYS 31 HB3 0.07 0.05 0.03 -0.04 1.79 1.89 2b8qA1 LYS 31 HG2 0.05 0.04 -0.07 -0.04 1.46 1.44 2b8qA1 LYS 31 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 2b8qA1 LYS 31 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 2b8qA1 LYS 31 HD3 0.06 0.14 -0.38 -0.04 1.68 1.45 2b8qA1 LYS 31 HE2 -0.02 0.09 -0.17 -0.04 2.99 2.85 2b8qA1 LYS 31 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2b8qA1 ILE 32 H 0.10 0.16 0.15 -0.55 8.25 8.11 2b8qA1 ILE 32 HA -0.23 0.07 0.54 -0.75 4.18 3.81 2b8qA1 ILE 32 HB -0.02 0.01 0.10 -0.04 1.89 1.94 2b8qA1 ILE 32 HG12 -0.27 -0.01 -0.05 -0.04 1.49 1.12 2b8qA1 ILE 32 HG13 0.12 0.01 0.04 -0.04 1.21 1.34 2b8qA1 ILE 32 HG23 -0.13 0.00 -0.22 -0.04 0.93 0.54 2b8qA1 ILE 32 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2b8qA1 VAL 33 H -0.14 0.62 0.47 -0.55 8.24 8.63 2b8qA1 VAL 33 HA -0.04 0.15 0.84 -0.75 4.13 4.33 2b8qA1 VAL 33 HB -0.09 0.12 0.09 -0.04 2.12 2.19 2b8qA1 VAL 33 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.73 2b8qA1 VAL 33 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 2b8qA1 SER 34 H -0.21 0.20 0.33 -0.55 8.46 8.24 2b8qA1 SER 34 HA -0.12 0.16 0.61 -0.75 4.49 4.38 2b8qA1 SER 34 HB2 -0.99 -0.10 -0.02 -0.04 3.95 2.81 2b8qA1 SER 34 HB3 -0.68 0.04 0.02 -0.04 3.93 3.27 2b8qA1 MET 35 H 0.10 0.33 0.17 -0.55 8.47 8.52 2b8qA1 MET 35 HA 0.20 0.25 0.85 -0.75 4.52 5.06 2b8qA1 MET 35 HB2 -0.02 0.00 -0.18 -0.04 2.15 1.90 2b8qA1 MET 35 HB3 0.04 -0.01 -0.02 -0.04 2.03 2.00 2b8qA1 MET 35 HG2 0.10 -0.03 -0.23 -0.04 2.63 2.43 2b8qA1 MET 35 HG3 0.08 0.07 0.02 -0.04 2.56 2.69 2b8qA1 MET 35 HE3 0.02 -0.00 -0.08 -0.04 2.10 1.99 2b8qA1 LYS 36 H 0.24 0.63 0.34 -0.55 8.42 9.08 2b8qA1 LYS 36 HA 0.01 0.12 0.91 -0.75 4.32 4.60 2b8qA1 LYS 36 HB2 0.08 0.01 -0.16 -0.04 1.87 1.75 2b8qA1 LYS 36 HB3 0.10 -0.05 0.09 -0.04 1.79 1.90 2b8qA1 LYS 36 HG2 -1.03 0.03 -0.10 -0.04 1.46 0.32 2b8qA1 LYS 36 HG3 -0.30 -0.00 0.12 -0.04 1.46 1.24 2b8qA1 LYS 36 HD2 -0.12 0.03 0.02 -0.04 1.69 1.58 2b8qA1 LYS 36 HD3 -0.55 -0.03 0.02 -0.04 1.68 1.09 2b8qA1 LYS 36 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2b8qA1 LYS 36 HE3 -0.18 -0.05 -0.05 -0.04 2.99 2.67 2b8qA1 PHE 37 H -0.03 0.20 0.19 -0.55 8.34 8.14 2b8qA1 PHE 37 HA 0.04 0.18 1.00 -0.75 4.62 5.09 2b8qA1 PHE 37 HB2 0.00 -0.01 0.02 -0.04 3.15 3.12 2b8qA1 PHE 37 HB3 -0.09 -0.01 0.15 -0.04 3.06 3.07 2b8qA1 PHE 37 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 2b8qA1 PHE 37 HE2 -0.21 -0.01 -0.10 -0.04 7.38 7.02 2b8qA1 PHE 37 HZ -0.17 0.03 -0.05 -0.04 7.32 7.09 2b8qA1 TRP 38 H -0.27 0.76 0.34 -0.55 7.97 8.25 2b8qA1 TRP 38 HA -0.31 0.15 0.92 -0.75 4.62 4.62 2b8qA1 TRP 38 HB2 -0.27 0.02 0.15 -0.04 3.23 3.09 2b8qA1 TRP 38 HB3 -0.16 -0.02 -0.19 -0.04 3.23 2.82 2b8qA1 TRP 38 HD1 -0.17 0.10 -0.09 -0.04 7.22 7.02 2b8qA1 TRP 38 HE1 -0.07 -0.01 -0.04 -0.04 10.20 10.05 2b8qA1 TRP 38 HE3 -0.03 0.04 -0.00 -0.04 7.59 7.55 2b8qA1 TRP 38 HZ2 0.04 0.16 0.05 -0.04 7.44 7.65 2b8qA1 TRP 38 HZ3 -0.03 -0.02 0.05 -0.04 7.13 7.09 2b8qA1 TRP 38 HH2 -0.05 0.03 0.04 -0.04 7.19 7.17 2b8qA1 SER 39 H -0.31 0.20 0.09 -0.55 8.46 7.89 2b8qA1 SER 39 HA -0.45 0.03 0.41 -0.75 4.49 3.72 2b8qA1 SER 39 HB2 -0.05 0.04 0.02 -0.04 3.95 3.92 2b8qA1 SER 39 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 2b8qA1 LYS 40 H -0.03 0.08 -0.27 -0.55 8.42 7.64 2b8qA1 LYS 40 HA -0.09 0.28 0.43 -0.75 4.32 4.20 2b8qA1 LYS 40 HB2 -0.05 0.10 -0.17 -0.04 1.87 1.70 2b8qA1 LYS 40 HB3 -0.02 -0.12 -0.02 -0.04 1.79 1.59 2b8qA1 LYS 40 HG2 -0.03 0.04 -0.27 -0.04 1.46 1.16 2b8qA1 LYS 40 HG3 -0.05 0.23 0.05 -0.04 1.46 1.64 2b8qA1 LYS 40 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 2b8qA1 LYS 40 HD3 -0.01 -0.11 -0.06 -0.04 1.68 1.46 2b8qA1 LYS 40 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.84 2b8qA1 LYS 40 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.82 2b8qA1 ALA 41 H -0.06 0.28 0.08 -0.55 8.40 8.15 2b8qA1 ALA 41 HA 0.10 0.09 0.59 -0.75 4.34 4.37 2b8qA1 ALA 41 HB3 -0.22 0.02 0.03 -0.04 1.41 1.20 2b8qA1 PRO 42 HA -0.04 0.10 0.51 -0.51 4.44 4.51 2b8qA1 PRO 42 HB2 -0.13 -0.18 0.14 -0.04 2.28 2.07 2b8qA1 PRO 42 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 2b8qA1 PRO 42 HG2 0.07 0.07 0.12 -0.04 2.03 2.25 2b8qA1 PRO 42 HG3 0.09 0.12 0.11 -0.04 2.03 2.30 2b8qA1 PRO 42 HD2 -0.35 0.06 0.22 -0.04 3.68 3.57 2b8qA1 PRO 42 HD3 0.16 0.20 0.29 -0.04 3.65 4.26 2b8qA1 ARG 43 H -0.05 0.22 0.18 -0.55 8.46 8.26 2b8qA1 ARG 43 HA -0.07 0.12 0.28 -0.75 4.34 3.93 2b8qA1 ARG 43 HB2 -0.04 0.10 0.11 -0.04 1.90 2.03 2b8qA1 ARG 43 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.75 2b8qA1 ARG 43 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.45 2b8qA1 ARG 43 HG3 -0.05 0.03 0.02 -0.04 1.67 1.63 2b8qA1 ARG 43 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2b8qA1 ARG 43 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2b8qA1 ASN 44 H -0.08 0.05 -0.43 -0.55 8.53 7.52 2b8qA1 ASN 44 HA -0.05 0.07 0.32 -0.75 4.76 4.33 2b8qA1 ASN 44 HB2 -0.06 0.01 0.05 -0.04 2.88 2.85 2b8qA1 ASN 44 HB3 -0.11 -0.03 0.05 -0.04 2.79 2.66 2b8qA1 ASN 44 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.92 2b8qA1 ASN 44 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 2b8qA1 LEU 45 H -0.26 0.22 -0.13 -0.55 8.37 7.66 2b8qA1 LEU 45 HA -0.44 0.06 0.39 -0.75 4.35 3.60 2b8qA1 LEU 45 HB2 -0.71 0.10 0.08 -0.04 1.64 1.07 2b8qA1 LEU 45 HB3 -1.62 0.00 -0.06 -0.04 1.64 -0.08 2b8qA1 LEU 45 HG -0.63 0.11 0.03 -0.04 1.64 1.11 2b8qA1 LEU 45 HD13 -0.25 -0.04 0.04 -0.04 0.93 0.64 2b8qA1 LEU 45 HD23 -0.87 0.00 0.03 -0.04 0.89 0.02 2b8qA1 ILE 46 H -0.18 0.35 -0.31 -0.55 8.25 7.55 2b8qA1 ILE 46 HA 0.07 0.02 0.31 -0.75 4.18 3.83 2b8qA1 ILE 46 HB -0.03 0.10 0.07 -0.04 1.89 1.99 2b8qA1 ILE 46 HG12 -0.07 0.07 -0.18 -0.04 1.49 1.27 2b8qA1 ILE 46 HG13 -0.03 0.07 -0.20 -0.04 1.21 1.01 2b8qA1 ILE 46 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 2b8qA1 ILE 46 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 2b8qA1 GLU 47 H -0.01 0.63 -0.11 -0.55 8.60 8.57 2b8qA1 GLU 47 HA 0.25 0.02 0.30 -0.75 4.29 4.11 2b8qA1 GLU 47 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 2b8qA1 GLU 47 HB3 0.21 -0.04 -0.03 -0.04 1.99 2.10 2b8qA1 GLU 47 HG2 0.13 -0.03 -0.03 -0.04 2.34 2.37 2b8qA1 GLU 47 HG3 0.02 0.14 0.03 -0.04 2.34 2.48 2b8qA1 GLN 48 H -0.05 0.44 -0.28 -0.55 8.47 8.04 2b8qA1 GLN 48 HA -0.00 0.01 0.48 -0.75 4.36 4.10 2b8qA1 GLN 48 HB2 -0.18 0.12 0.18 -0.04 2.15 2.22 2b8qA1 GLN 48 HB3 -0.13 -0.02 -0.05 -0.04 2.02 1.78 2b8qA1 GLN 48 HG2 -0.06 -0.05 0.02 -0.04 2.40 2.28 2b8qA1 GLN 48 HG3 -0.07 0.02 0.00 -0.04 2.39 2.30 2b8qA1 GLN 48 HE21 -0.10 0.02 -0.03 -0.04 6.97 6.83 2b8qA1 GLN 48 HE22 -0.08 -0.03 -0.02 -0.04 7.69 7.52 2b8qA1 HIS 49 H -0.02 0.65 -0.09 -0.55 8.41 8.40 2b8qA1 HIS 49 HA -0.10 -0.02 0.39 -0.75 4.63 4.15 2b8qA1 HIS 49 HB2 -0.05 0.05 0.08 -0.04 3.26 3.30 2b8qA1 HIS 49 HB3 -0.13 0.15 0.14 -0.04 3.20 3.32 2b8qA1 HIS 49 HD2 -2.23 0.01 -0.24 -0.04 6.97 4.47 2b8qA1 HIS 49 HE1 -0.23 -0.03 -0.12 -0.04 7.75 7.33 2b8qA1 TYR 50 H 0.25 0.55 -0.30 -0.55 8.29 8.24 2b8qA1 TYR 50 HA 0.24 0.13 0.85 -0.75 4.56 5.03 2b8qA1 TYR 50 HB2 0.20 0.14 0.01 -0.04 3.06 3.36 2b8qA1 TYR 50 HB3 0.34 -0.12 0.12 -0.04 2.98 3.28 2b8qA1 TYR 50 HD2 0.03 0.04 -0.05 -0.04 7.15 7.13 2b8qA1 TYR 50 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.78 2b8qA1 LYS 51 H 0.13 0.46 -0.48 -0.55 8.42 7.97 2b8qA1 LYS 51 HA 0.13 0.08 0.41 -0.75 4.32 4.19 2b8qA1 LYS 51 HB2 0.01 -0.07 0.09 -0.04 1.87 1.85 2b8qA1 LYS 51 HB3 0.04 0.13 0.26 -0.04 1.79 2.18 2b8qA1 LYS 51 HG2 0.01 0.10 0.06 -0.04 1.46 1.59 2b8qA1 LYS 51 HG3 0.00 -0.06 -0.19 -0.04 1.46 1.17 2b8qA1 LYS 51 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.56 2b8qA1 LYS 51 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 2b8qA1 LYS 51 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.88 2b8qA1 LYS 51 HE3 -0.02 0.01 0.09 -0.04 2.99 3.04 2b8qA1 GLU 52 H 0.09 0.18 -0.26 -0.55 8.60 8.06 2b8qA1 GLU 52 HA -0.05 0.07 0.38 -0.75 4.29 3.93 2b8qA1 GLU 52 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 2b8qA1 GLU 52 HB3 -0.12 -0.01 0.07 -0.04 1.99 1.89 2b8qA1 GLU 52 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 2b8qA1 GLU 52 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2b8qA1 HIS 53 H 0.31 0.60 -0.51 -0.55 8.41 8.26 2b8qA1 HIS 53 HA 0.05 0.10 0.78 -0.75 4.63 4.80 2b8qA1 HIS 53 HB2 0.48 0.23 0.07 -0.04 3.26 4.00 2b8qA1 HIS 53 HB3 0.27 -0.14 0.14 -0.04 3.20 3.43 2b8qA1 HIS 53 HD2 0.40 0.00 -0.02 -0.04 6.97 7.31 2b8qA1 HIS 53 HE1 0.22 0.00 -0.02 -0.04 7.75 7.91 2b8qA1 SER 54 H -0.19 0.63 -0.18 -0.55 8.46 8.17 2b8qA1 SER 54 HA -2.32 0.02 0.32 -0.75 4.49 1.76 2b8qA1 SER 54 HB2 -0.51 -0.06 0.09 -0.04 3.95 3.43 2b8qA1 SER 54 HB3 -0.48 0.03 0.18 -0.04 3.93 3.62 2b8qA1 GLU 55 H -0.20 0.07 -0.58 -0.55 8.60 7.34 2b8qA1 GLU 55 HA -0.16 0.19 0.75 -0.75 4.29 4.32 2b8qA1 GLU 55 HB2 -0.11 0.02 0.02 -0.04 2.09 1.98 2b8qA1 GLU 55 HB3 -0.09 -0.03 -0.00 -0.04 1.99 1.83 2b8qA1 GLU 55 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.20 2b8qA1 GLU 55 HG3 -0.08 0.01 0.03 -0.04 2.34 2.25 2b8qA1 GLN 56 H -0.18 0.51 -0.05 -0.55 8.47 8.20 2b8qA1 GLN 56 HA -0.15 0.12 0.63 -0.75 4.36 4.21 2b8qA1 GLN 56 HB2 -0.92 0.02 0.10 -0.04 2.15 1.31 2b8qA1 GLN 56 HB3 -0.70 -0.11 0.12 -0.04 2.02 1.28 2b8qA1 GLN 56 HG2 -0.07 0.04 0.13 -0.04 2.40 2.45 2b8qA1 GLN 56 HG3 0.06 0.01 0.06 -0.04 2.39 2.47 2b8qA1 GLN 56 HE21 -0.03 0.04 -0.09 -0.04 6.97 6.85 2b8qA1 GLN 56 HE22 -0.07 -0.03 -0.07 -0.04 7.69 7.49 2b8qA1 SER 57 H -0.11 0.16 0.20 -0.55 8.46 8.16 2b8qA1 SER 57 HA -0.03 0.15 0.42 -0.75 4.49 4.28 2b8qA1 SER 57 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2b8qA1 SER 57 HB3 -0.00 0.07 0.15 -0.04 3.93 4.11 2b8qA1 TYR 58 H -0.23 0.09 -0.14 -0.55 8.29 7.46 2b8qA1 TYR 58 HA 0.01 0.09 0.47 -0.75 4.56 4.38 2b8qA1 TYR 58 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.05 2b8qA1 TYR 58 HB3 0.00 0.02 0.06 -0.04 2.98 3.02 2b8qA1 TYR 58 HD2 -0.01 -0.03 -0.24 -0.04 7.15 6.83 2b8qA1 TYR 58 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 2b8qA1 PHE 59 H -0.15 0.42 -0.62 -0.55 8.34 7.44 2b8qA1 PHE 59 HA -0.01 -0.00 0.23 -0.75 4.62 4.09 2b8qA1 PHE 59 HB2 -0.19 0.17 0.08 -0.04 3.15 3.17 2b8qA1 PHE 59 HB3 -0.10 0.13 0.01 -0.04 3.06 3.06 2b8qA1 PHE 59 HD2 0.04 -0.03 -0.27 -0.04 7.28 6.98 2b8qA1 PHE 59 HE2 0.09 0.07 -0.16 -0.04 7.38 7.34 2b8qA1 PHE 59 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 2b8qA1 ASN 60 H 0.08 0.24 -0.17 -0.55 8.53 8.12 2b8qA1 ASN 60 HA -0.21 0.16 0.70 -0.75 4.76 4.66 2b8qA1 ASN 60 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 2b8qA1 ASN 60 HB3 0.01 0.00 0.00 -0.04 2.79 2.76 2b8qA1 ASN 60 HD21 0.14 0.05 -0.02 -0.04 7.03 7.16 2b8qA1 ASN 60 HD22 0.09 0.02 0.02 -0.04 7.74 7.83 2b8qA1 ASP 61 H 0.01 0.19 -0.06 -0.55 8.40 7.99 2b8qA1 ASP 61 HA 0.00 0.08 0.45 -0.75 4.63 4.41 2b8qA1 ASP 61 HB2 0.03 0.07 0.11 -0.04 2.71 2.87 2b8qA1 ASP 61 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 2b8qA1 ASN 62 H -0.03 0.53 -0.21 -0.55 8.53 8.28 2b8qA1 ASN 62 HA 0.02 -0.00 0.36 -0.75 4.76 4.38 2b8qA1 ASN 62 HB2 -0.03 0.03 0.03 -0.04 2.88 2.86 2b8qA1 ASN 62 HB3 -0.21 0.13 -0.03 -0.04 2.79 2.64 2b8qA1 ASN 62 HD21 -1.06 -0.01 -0.07 -0.04 7.03 5.86 2b8qA1 ASN 62 HD22 -0.84 0.04 -0.11 -0.04 7.74 6.79 2b8qA1 CYS 63 H -0.22 0.27 -0.44 -0.55 8.50 7.56 2b8qA1 CYS 63 HA -0.12 0.03 0.41 -0.75 4.58 4.15 2b8qA1 CYS 63 HB2 -0.22 0.13 0.16 -0.04 2.97 3.00 2b8qA1 CYS 63 HB3 -0.14 -0.05 -0.04 -0.04 2.97 2.70 2b8qA1 ASP 64 H -0.05 0.48 -0.13 -0.55 8.40 8.16 2b8qA1 ASP 64 HA -0.02 0.02 0.32 -0.75 4.63 4.20 2b8qA1 ASP 64 HB2 0.03 0.12 0.18 -0.04 2.71 2.99 2b8qA1 ASP 64 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.64 2b8qA1 PHE 65 H 0.13 0.50 -0.24 -0.55 8.34 8.18 2b8qA1 PHE 65 HA -0.03 0.04 0.45 -0.75 4.62 4.32 2b8qA1 PHE 65 HB2 -0.04 -0.04 0.05 -0.04 3.15 3.09 2b8qA1 PHE 65 HB3 -0.06 0.13 0.14 -0.04 3.06 3.22 2b8qA1 PHE 65 HD2 -0.03 0.08 -0.02 -0.04 7.28 7.26 2b8qA1 PHE 65 HE2 0.00 0.01 -0.04 -0.04 7.38 7.32 2b8qA1 PHE 65 HZ 0.02 -0.25 -0.02 -0.04 7.32 7.03 2b8qA1 MET 66 H -0.04 0.60 -0.08 -0.55 8.47 8.40 2b8qA1 MET 66 HA -0.50 -0.05 0.35 -0.75 4.52 3.56 2b8qA1 MET 66 HB2 -0.05 0.08 0.11 -0.04 2.15 2.26 2b8qA1 MET 66 HB3 -0.06 -0.06 0.05 -0.04 2.03 1.92 2b8qA1 MET 66 HG2 0.06 0.17 0.07 -0.04 2.63 2.90 2b8qA1 MET 66 HG3 0.19 -0.05 -0.03 -0.04 2.56 2.63 2b8qA1 MET 66 HE3 -0.06 -0.00 -0.06 -0.04 2.10 1.94 2b8qA1 VAL 67 H -0.13 0.31 -0.78 -0.55 8.24 7.09 2b8qA1 VAL 67 HA -0.12 0.16 0.97 -0.75 4.13 4.38 2b8qA1 VAL 67 HB -0.06 -0.04 0.16 -0.04 2.12 2.14 2b8qA1 VAL 67 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.63 2b8qA1 VAL 67 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.89 2b8qA1 SER 68 H -0.20 0.58 -0.00 -0.55 8.46 8.30 2b8qA1 SER 68 HA -0.05 0.05 0.59 -0.75 4.49 4.33 2b8qA1 SER 68 HB2 0.01 -0.10 0.16 -0.04 3.95 3.98 2b8qA1 SER 68 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 2b8qA1 GLY 69 H -0.16 0.22 -0.26 -0.55 8.43 7.68 2b8qA1 GLY 69 HA2 -0.09 0.11 0.53 -0.51 4.01 4.05 2b8qA1 GLY 69 HA3 -0.09 -0.05 0.35 -0.51 4.01 3.71 2b8qA1 PRO 70 HA -0.36 0.29 0.48 -0.51 4.44 4.35 2b8qA1 PRO 70 HB2 -1.51 -0.11 -0.03 -0.04 2.28 0.60 2b8qA1 PRO 70 HB3 -0.69 -0.01 0.11 -0.04 2.02 1.39 2b8qA1 PRO 70 HG2 -0.26 -0.04 0.08 -0.04 2.03 1.77 2b8qA1 PRO 70 HG3 -0.18 0.12 0.15 -0.04 2.03 2.08 2b8qA1 PRO 70 HD2 -0.26 -0.01 0.21 -0.04 3.68 3.58 2b8qA1 PRO 70 HD3 -0.13 0.11 0.27 -0.04 3.65 3.87 2b8qA1 ILE 71 H -0.34 0.58 0.35 -0.55 8.25 8.29 2b8qA1 ILE 71 HA 0.21 0.19 0.47 -0.75 4.18 4.30 2b8qA1 ILE 71 HB -0.13 0.06 0.12 -0.04 1.89 1.90 2b8qA1 ILE 71 HG12 -0.16 -0.04 0.01 -0.04 1.49 1.26 2b8qA1 ILE 71 HG13 -0.24 -0.07 -0.33 -0.04 1.21 0.53 2b8qA1 ILE 71 HG23 -0.16 0.00 -0.18 -0.04 0.93 0.55 2b8qA1 ILE 71 HD13 -0.45 0.01 -0.07 -0.04 0.88 0.33 2b8qA1 ILE 72 H 0.18 0.37 0.30 -0.55 8.25 8.55 2b8qA1 ILE 72 HA 0.28 0.30 1.21 -0.75 4.18 5.22 2b8qA1 ILE 72 HB 0.20 -0.10 0.14 -0.04 1.89 2.10 2b8qA1 ILE 72 HG12 0.62 0.03 -0.03 -0.04 1.49 2.07 2b8qA1 ILE 72 HG13 0.88 -0.06 -0.31 -0.04 1.21 1.69 2b8qA1 ILE 72 HG23 0.16 0.02 -0.21 -0.04 0.93 0.87 2b8qA1 ILE 72 HD13 0.29 -0.01 -0.09 -0.04 0.88 1.04 2b8qA1 SER 73 H 0.23 0.50 0.32 -0.55 8.46 8.97 2b8qA1 SER 73 HA -0.27 0.24 1.02 -0.75 4.49 4.73 2b8qA1 SER 73 HB2 -0.31 0.02 0.02 -0.04 3.95 3.63 2b8qA1 SER 73 HB3 -0.79 -0.02 0.03 -0.04 3.93 3.10 2b8qA1 ILE 74 H 0.01 0.84 0.44 -0.55 8.25 8.99 2b8qA1 ILE 74 HA 0.06 0.24 1.07 -0.75 4.18 4.80 2b8qA1 ILE 74 HB -0.16 -0.07 0.02 -0.04 1.89 1.65 2b8qA1 ILE 74 HG12 -0.00 0.03 -0.17 -0.04 1.49 1.30 2b8qA1 ILE 74 HG13 0.03 -0.03 -0.55 -0.04 1.21 0.63 2b8qA1 ILE 74 HG23 -0.65 0.01 -0.05 -0.04 0.93 0.21 2b8qA1 ILE 74 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.77 2b8qA1 VAL 75 H -0.23 0.58 0.31 -0.55 8.24 8.35 2b8qA1 VAL 75 HA -0.03 0.29 1.15 -0.75 4.13 4.78 2b8qA1 VAL 75 HB -0.35 -0.10 0.21 -0.04 2.12 1.84 2b8qA1 VAL 75 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 2b8qA1 VAL 75 HG23 -0.31 0.00 -0.18 -0.04 0.95 0.43 2b8qA1 TYR 76 H 0.09 0.42 0.25 -0.55 8.29 8.50 2b8qA1 TYR 76 HA 0.02 0.30 0.91 -0.75 4.56 5.04 2b8qA1 TYR 76 HB2 -0.08 -0.05 -0.00 -0.04 3.06 2.88 2b8qA1 TYR 76 HB3 -0.00 0.02 -0.08 -0.04 2.98 2.87 2b8qA1 TYR 76 HD2 0.02 0.01 -0.34 -0.04 7.15 6.80 2b8qA1 TYR 76 HE2 0.02 0.02 -0.16 -0.04 6.85 6.69 2b8qA1 GLU 77 H 0.28 0.45 0.34 -0.55 8.60 9.12 2b8qA1 GLU 77 HA 0.14 0.28 1.15 -0.75 4.29 5.10 2b8qA1 GLU 77 HB2 0.06 -0.00 -0.08 -0.04 2.09 2.03 2b8qA1 GLU 77 HB3 0.09 0.05 0.08 -0.04 1.99 2.17 2b8qA1 GLU 77 HG2 0.08 -0.04 -0.25 -0.04 2.34 2.09 2b8qA1 GLU 77 HG3 0.07 0.04 0.05 -0.04 2.34 2.46 2b8qA1 GLY 78 H 0.18 0.56 0.42 -0.55 8.43 9.04 2b8qA1 GLY 78 HA2 0.08 0.08 0.44 -0.51 4.01 4.10 2b8qA1 GLY 78 HA3 0.25 0.19 0.47 -0.51 4.01 4.41 2b8qA1 THR 79 H -0.02 0.24 0.13 -0.55 8.28 8.08 2b8qA1 THR 79 HA 0.06 0.08 0.28 -0.75 4.39 4.06 2b8qA1 THR 79 HB -0.01 0.07 0.10 -0.04 4.32 4.44 2b8qA1 THR 79 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2b8qA1 ASP 80 H 0.07 0.54 0.30 -0.55 8.40 8.76 2b8qA1 ASP 80 HA 0.06 -0.01 0.35 -0.75 4.63 4.27 2b8qA1 ASP 80 HB2 0.05 0.01 -0.13 -0.04 2.71 2.60 2b8qA1 ASP 80 HB3 0.10 0.22 -0.00 -0.04 2.70 2.97 2b8qA1 ALA 81 H 0.15 0.32 -0.30 -0.55 8.40 8.02 2b8qA1 ALA 81 HA -0.02 0.14 0.10 -0.75 4.34 3.81 2b8qA1 ALA 81 HB3 0.08 -0.01 -0.24 -0.04 1.41 1.20 2b8qA1 ILE 82 H 0.01 0.09 -0.25 -0.55 8.25 7.55 2b8qA1 ILE 82 HA -0.05 0.08 0.25 -0.75 4.18 3.70 2b8qA1 ILE 82 HB 0.01 -0.05 -0.03 -0.04 1.89 1.78 2b8qA1 ILE 82 HG12 0.01 0.00 -0.05 -0.04 1.49 1.42 2b8qA1 ILE 82 HG13 0.02 -0.05 -0.08 -0.04 1.21 1.05 2b8qA1 ILE 82 HG23 -0.00 -0.00 -0.38 -0.04 0.93 0.50 2b8qA1 ILE 82 HD13 0.03 0.02 -0.12 -0.04 0.88 0.77 2b8qA1 SER 83 H -0.00 0.11 -0.18 -0.55 8.46 7.84 2b8qA1 SER 83 HA -0.02 0.17 0.57 -0.75 4.49 4.45 2b8qA1 SER 83 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 2b8qA1 SER 83 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2b8qA1 LYS 84 H -0.01 0.45 -0.14 -0.55 8.42 8.18 2b8qA1 LYS 84 HA 0.02 0.05 0.43 -0.75 4.32 4.07 2b8qA1 LYS 84 HB2 0.10 0.02 0.01 -0.04 1.87 1.96 2b8qA1 LYS 84 HB3 0.21 0.01 -0.03 -0.04 1.79 1.93 2b8qA1 LYS 84 HG2 0.10 -0.00 0.11 -0.04 1.46 1.62 2b8qA1 LYS 84 HG3 0.25 0.13 -0.04 -0.04 1.46 1.76 2b8qA1 LYS 84 HD2 0.11 0.04 -0.01 -0.04 1.69 1.79 2b8qA1 LYS 84 HD3 0.06 -0.06 -0.00 -0.04 1.68 1.64 2b8qA1 LYS 84 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2b8qA1 LYS 84 HE3 0.05 -0.07 -0.02 -0.04 2.99 2.91 2b8qA1 ILE 85 H -0.24 0.60 -0.17 -0.55 8.25 7.90 2b8qA1 ILE 85 HA -0.25 0.07 0.41 -0.75 4.18 3.66 2b8qA1 ILE 85 HB -0.25 0.13 0.03 -0.04 1.89 1.76 2b8qA1 ILE 85 HG12 -0.78 0.01 -0.08 -0.04 1.49 0.61 2b8qA1 ILE 85 HG13 -1.07 0.07 -0.03 -0.04 1.21 0.13 2b8qA1 ILE 85 HG23 -0.19 -0.02 -0.14 -0.04 0.93 0.53 2b8qA1 ILE 85 HD13 -0.56 -0.03 -0.15 -0.04 0.88 0.10 2b8qA1 ARG 86 H -0.09 0.25 -0.43 -0.55 8.46 7.64 2b8qA1 ARG 86 HA -0.08 0.02 0.41 -0.75 4.34 3.94 2b8qA1 ARG 86 HB2 -0.05 0.14 0.30 -0.04 1.90 2.25 2b8qA1 ARG 86 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 2b8qA1 ARG 86 HG2 -0.07 0.01 -0.09 -0.04 1.67 1.48 2b8qA1 ARG 86 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.63 2b8qA1 ARG 86 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2b8qA1 ARG 86 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 2b8qA1 ARG 87 H -0.04 0.59 -0.17 -0.55 8.46 8.29 2b8qA1 ARG 87 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 2b8qA1 ARG 87 HB2 -0.01 0.13 0.15 -0.04 1.90 2.13 2b8qA1 ARG 87 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.73 2b8qA1 ARG 87 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.59 2b8qA1 ARG 87 HG3 -0.01 0.15 0.10 -0.04 1.67 1.86 2b8qA1 ARG 87 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 2b8qA1 ARG 87 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2b8qA1 LEU 88 H -0.05 0.43 -0.27 -0.55 8.37 7.93 2b8qA1 LEU 88 HA -0.02 0.06 0.41 -0.75 4.35 4.04 2b8qA1 LEU 88 HB2 -0.06 0.17 0.16 -0.04 1.64 1.87 2b8qA1 LEU 88 HB3 -0.08 0.01 0.00 -0.04 1.64 1.53 2b8qA1 LEU 88 HG -0.03 -0.08 -0.06 -0.04 1.64 1.43 2b8qA1 LEU 88 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2b8qA1 LEU 88 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 2b8qA1 GLN 89 H -0.06 0.48 -0.30 -0.55 8.47 8.05 2b8qA1 GLN 89 HA -0.03 -0.11 0.40 -0.75 4.36 3.87 2b8qA1 GLN 89 HB2 -0.06 -0.06 0.04 -0.04 2.15 2.02 2b8qA1 GLN 89 HB3 -0.05 0.23 0.20 -0.04 2.02 2.35 2b8qA1 GLN 89 HG2 -0.02 0.21 -0.27 -0.04 2.40 2.28 2b8qA1 GLN 89 HG3 -0.02 -0.09 -0.04 -0.04 2.39 2.20 2b8qA1 GLN 89 HE21 -0.02 -0.11 0.05 -0.04 6.97 6.85 2b8qA1 GLN 89 HE22 -0.01 0.25 0.02 -0.04 7.69 7.91 2b8qA1 GLY 90 H -0.03 0.39 -0.19 -0.55 8.43 8.06 2b8qA1 GLY 90 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 2b8qA1 GLY 90 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 2b8qA1 ASN 91 H -0.01 0.20 0.25 -0.55 8.53 8.42 2b8qA1 ASN 91 HA -0.01 0.25 0.73 -0.75 4.76 4.97 2b8qA1 ASN 91 HB2 -0.01 -0.07 0.10 -0.04 2.88 2.87 2b8qA1 ASN 91 HB3 -0.01 0.13 -0.07 -0.04 2.79 2.80 2b8qA1 ASN 91 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.97 2b8qA1 ASN 91 HD22 -0.00 0.06 -0.11 -0.04 7.74 7.65 2b8qA1 ILE 92 H -0.02 0.17 0.03 -0.55 8.25 7.89 2b8qA1 ILE 92 HA -0.01 0.30 -0.01 -0.75 4.18 3.70 2b8qA1 ILE 92 HB -0.02 0.15 -0.00 -0.04 1.89 1.97 2b8qA1 ILE 92 HG12 -0.02 -0.09 -0.05 -0.04 1.49 1.29 2b8qA1 ILE 92 HG13 -0.02 0.04 -0.32 -0.04 1.21 0.88 2b8qA1 ILE 92 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2b8qA1 ILE 92 HD13 -0.03 0.02 -0.28 -0.04 0.88 0.55 2b8qA1 LEU 93 H -0.01 -0.07 -0.61 -0.55 8.37 7.13 2b8qA1 LEU 93 HA -0.01 0.28 0.86 -0.75 4.35 4.72 2b8qA1 LEU 93 HB2 -0.01 -0.06 -0.03 -0.04 1.64 1.50 2b8qA1 LEU 93 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 2b8qA1 LEU 93 HG -0.01 -0.06 -0.18 -0.04 1.64 1.35 2b8qA1 LEU 93 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2b8qA1 LEU 93 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 2b8qA1 THR 94 H -0.01 0.27 -0.12 -0.55 8.28 7.87 2b8qA1 THR 94 HA -0.00 0.31 1.10 -0.75 4.39 5.04 2b8qA1 THR 94 HB -0.01 -0.09 0.20 -0.04 4.32 4.39 2b8qA1 THR 94 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.20 2b8qA1 PRO 95 HA -0.01 0.07 0.20 -0.51 4.44 4.19 2b8qA1 PRO 95 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 2b8qA1 PRO 95 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 2b8qA1 PRO 95 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.03 2b8qA1 PRO 95 HG3 -0.01 0.15 -0.01 -0.04 2.03 2.12 2b8qA1 PRO 95 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 2b8qA1 PRO 95 HD3 -0.01 0.40 0.11 -0.04 3.65 4.11 2b8qA1 GLY 96 H -0.01 0.16 0.05 -0.55 8.43 8.09 2b8qA1 GLY 96 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.80 2b8qA1 GLY 96 HA3 -0.00 0.19 0.78 -0.51 4.01 4.46 2b8qA1 THR 97 H -0.01 0.29 -0.19 -0.55 8.28 7.82 2b8qA1 THR 97 HA -0.01 0.26 0.85 -0.75 4.39 4.73 2b8qA1 THR 97 HB -0.02 0.21 -0.28 -0.04 4.32 4.19 2b8qA1 THR 97 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 2b8qA1 ILE 98 H -0.02 0.79 0.25 -0.55 8.25 8.72 2b8qA1 ILE 98 HA -0.01 0.03 0.38 -0.75 4.18 3.82 2b8qA1 ILE 98 HB -0.02 0.06 0.17 -0.04 1.89 2.06 2b8qA1 ILE 98 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 2b8qA1 ILE 98 HG13 -0.03 0.19 0.04 -0.04 1.21 1.37 2b8qA1 ILE 98 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2b8qA1 ILE 98 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 2b8qA1 ARG 99 H -0.01 0.63 0.01 -0.55 8.46 8.54 2b8qA1 ARG 99 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 2b8qA1 ARG 99 HB2 -0.01 0.11 -0.29 -0.04 1.90 1.67 2b8qA1 ARG 99 HB3 -0.01 -0.14 -0.28 -0.04 1.80 1.33 2b8qA1 ARG 99 HG2 0.00 0.04 0.07 -0.04 1.67 1.74 2b8qA1 ARG 99 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 2b8qA1 ARG 99 HD2 -0.01 0.27 -0.04 -0.04 3.22 3.41 2b8qA1 ARG 99 HD3 -0.01 -0.18 0.03 -0.04 3.22 3.02 2b8qA1 GLY 100 H -0.01 0.04 -0.44 -0.55 8.43 7.48 2b8qA1 GLY 100 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 2b8qA1 GLY 100 HA3 -0.01 0.26 0.02 -0.51 4.01 3.77 2b8qA1 ASP 101 H -0.01 0.43 -0.30 -0.55 8.40 7.97 2b8qA1 ASP 101 HA -0.01 0.12 0.75 -0.75 4.63 4.74 2b8qA1 ASP 101 HB2 -0.01 0.08 0.04 -0.04 2.71 2.77 2b8qA1 ASP 101 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 2b8qA1 LEU 102 H -0.01 0.43 -0.01 -0.55 8.37 8.23 2b8qA1 LEU 102 HA -0.01 0.24 1.01 -0.75 4.35 4.84 2b8qA1 LEU 102 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 2b8qA1 LEU 102 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.55 2b8qA1 LEU 102 HG -0.01 0.02 -0.06 -0.04 1.64 1.55 2b8qA1 LEU 102 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2b8qA1 LEU 102 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.68 2b8qA1 ALA 103 H -0.01 0.40 0.10 -0.55 8.40 8.34 2b8qA1 ALA 103 HA -0.01 0.16 0.95 -0.75 4.34 4.69 2b8qA1 ALA 103 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 2b8qA1 ASN 104 H -0.03 0.07 0.18 -0.55 8.53 8.20 2b8qA1 ASN 104 HA -0.02 0.18 0.56 -0.75 4.76 4.72 2b8qA1 ASN 104 HB2 -0.02 0.19 -0.36 -0.04 2.88 2.65 2b8qA1 ASN 104 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.66 2b8qA1 ASN 104 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.98 2b8qA1 ASN 104 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2b8qA1 ASP 105 H -0.05 0.24 0.12 -0.55 8.40 8.16 2b8qA1 ASP 105 HA -0.06 0.22 0.87 -0.75 4.63 4.91 2b8qA1 ASP 105 HB2 -0.08 0.13 -0.13 -0.04 2.71 2.59 2b8qA1 ASP 105 HB3 -0.12 -0.04 -0.02 -0.04 2.70 2.47 2b8qA1 ILE 106 H -0.09 0.17 0.13 -0.55 8.25 7.92 2b8qA1 ILE 106 HA -0.09 0.16 0.48 -0.75 4.18 3.98 2b8qA1 ILE 106 HB -0.13 0.02 0.01 -0.04 1.89 1.75 2b8qA1 ILE 106 HG12 -0.08 -0.04 0.15 -0.04 1.49 1.48 2b8qA1 ILE 106 HG13 -0.11 -0.03 -0.02 -0.04 1.21 1.01 2b8qA1 ILE 106 HG23 -0.06 0.02 0.01 -0.04 0.93 0.85 2b8qA1 ILE 106 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 2b8qA1 ARG 107 H -0.17 -0.08 -0.17 -0.55 8.46 7.49 2b8qA1 ARG 107 HA -0.21 0.27 0.88 -0.75 4.34 4.53 2b8qA1 ARG 107 HB2 -0.18 -0.01 -0.06 -0.04 1.90 1.60 2b8qA1 ARG 107 HB3 -0.31 -0.03 0.03 -0.04 1.80 1.45 2b8qA1 ARG 107 HG2 -0.40 0.01 -0.14 -0.04 1.67 1.09 2b8qA1 ARG 107 HG3 -0.16 0.01 -0.02 -0.04 1.67 1.46 2b8qA1 ARG 107 HD2 -0.05 0.03 -0.35 -0.04 3.22 2.82 2b8qA1 ARG 107 HD3 -0.12 -0.02 -0.11 -0.04 3.22 2.93 2b8qA1 GLU 108 H -0.30 0.02 -0.05 -0.55 8.60 7.72 2b8qA1 GLU 108 HA -0.53 0.12 0.65 -0.75 4.29 3.77 2b8qA1 GLU 108 HB2 -0.21 0.00 0.19 -0.04 2.09 2.03 2b8qA1 GLU 108 HB3 -0.14 0.02 0.11 -0.04 1.99 1.93 2b8qA1 GLU 108 HG2 -1.41 0.03 -0.04 -0.04 2.34 0.89 2b8qA1 GLU 108 HG3 -0.70 -0.08 -0.04 -0.04 2.34 1.48 2b8qA1 ASN 109 H -0.01 0.41 -0.15 -0.55 8.53 8.24 2b8qA1 ASN 109 HA -0.01 0.19 0.92 -0.75 4.76 5.11 2b8qA1 ASN 109 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 2b8qA1 ASN 109 HB3 -0.04 0.13 -0.12 -0.04 2.79 2.73 2b8qA1 ASN 109 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 2b8qA1 ASN 109 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.60 2b8qA1 LEU 110 H 0.10 0.03 -0.28 -0.55 8.37 7.67 2b8qA1 LEU 110 HA 0.11 -0.14 0.29 -0.75 4.35 3.86 2b8qA1 LEU 110 HB2 0.02 0.21 -0.23 -0.04 1.64 1.60 2b8qA1 LEU 110 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 2b8qA1 LEU 110 HG 0.03 -0.07 -0.36 -0.04 1.64 1.19 2b8qA1 LEU 110 HD13 0.00 0.07 -0.32 -0.04 0.93 0.64 2b8qA1 LEU 110 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.62 2b8qA1 ILE 111 H 0.06 0.67 -0.00 -0.55 8.25 8.43 2b8qA1 ILE 111 HA 0.07 0.24 1.01 -0.75 4.18 4.74 2b8qA1 ILE 111 HB 0.02 -0.01 -0.20 -0.04 1.89 1.66 2b8qA1 ILE 111 HG12 0.00 -0.01 -0.40 -0.04 1.49 1.04 2b8qA1 ILE 111 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 2b8qA1 ILE 111 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2b8qA1 ILE 111 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.68 2b8qA1 HIS 112 H 0.10 0.47 0.36 -0.55 8.41 8.80 2b8qA1 HIS 112 HA 0.08 0.22 0.98 -0.75 4.63 5.15 2b8qA1 HIS 112 HB2 0.13 0.03 -0.02 -0.04 3.26 3.36 2b8qA1 HIS 112 HB3 -0.02 -0.07 0.13 -0.04 3.20 3.20 2b8qA1 HIS 112 HD2 0.12 0.00 -0.33 -0.04 6.97 6.72 2b8qA1 HIS 112 HE1 0.08 -0.03 -0.06 -0.04 7.75 7.70 2b8qA1 ALA 113 H -0.64 0.29 0.15 -0.55 8.40 7.66 2b8qA1 ALA 113 HA -0.12 0.23 0.86 -0.75 4.34 4.55 2b8qA1 ALA 113 HB3 -0.12 0.02 -0.12 -0.04 1.41 1.14 2b8qA1 SER 114 H -0.00 0.26 0.19 -0.55 8.46 8.36 2b8qA1 SER 114 HA 0.09 0.03 0.42 -0.75 4.49 4.27 2b8qA1 SER 114 HB2 0.04 -0.03 0.18 -0.04 3.95 4.09 2b8qA1 SER 114 HB3 0.06 -0.08 0.06 -0.04 3.93 3.93 2b8qA1 ASP 115 H 0.04 0.07 0.22 -0.55 8.40 8.18 2b8qA1 ASP 115 HA -0.01 0.31 0.90 -0.75 4.63 5.08 2b8qA1 ASP 115 HB2 0.02 0.02 0.19 -0.04 2.71 2.89 2b8qA1 ASP 115 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 2b8qA1 SER 116 H 0.03 0.15 -0.00 -0.55 8.46 8.09 2b8qA1 SER 116 HA 0.02 0.18 0.40 -0.75 4.49 4.33 2b8qA1 SER 116 HB2 0.02 -0.04 0.20 -0.04 3.95 4.09 2b8qA1 SER 116 HB3 0.02 0.33 -0.04 -0.04 3.93 4.19 2b8qA1 GLU 117 H 0.02 0.26 0.17 -0.55 8.60 8.51 2b8qA1 GLU 117 HA 0.03 0.11 0.49 -0.75 4.29 4.16 2b8qA1 GLU 117 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 2b8qA1 GLU 117 HB3 0.02 0.09 0.08 -0.04 1.99 2.14 2b8qA1 GLU 117 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 2b8qA1 GLU 117 HG3 0.02 0.01 0.13 -0.04 2.34 2.45 2b8qA1 ASP 118 H 0.02 0.11 -0.06 -0.55 8.40 7.92 2b8qA1 ASP 118 HA 0.02 0.15 0.47 -0.75 4.63 4.51 2b8qA1 ASP 118 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 2b8qA1 ASP 118 HB3 0.01 0.09 -0.00 -0.04 2.70 2.75 2b8qA1 SER 119 H 0.03 0.01 -0.27 -0.55 8.46 7.68 2b8qA1 SER 119 HA 0.02 0.14 0.43 -0.75 4.49 4.32 2b8qA1 SER 119 HB2 0.04 -0.10 0.18 -0.04 3.95 4.03 2b8qA1 SER 119 HB3 0.06 0.05 0.10 -0.04 3.93 4.10 2b8qA1 ALA 120 H 0.05 0.50 -0.10 -0.55 8.40 8.30 2b8qA1 ALA 120 HA 0.10 -0.04 0.50 -0.75 4.34 4.15 2b8qA1 ALA 120 HB3 0.05 0.04 0.21 -0.04 1.41 1.66 2b8qA1 VAL 121 H 0.05 0.54 0.05 -0.55 8.24 8.32 2b8qA1 VAL 121 HA 0.06 0.02 0.34 -0.75 4.13 3.80 2b8qA1 VAL 121 HB 0.03 0.05 0.16 -0.04 2.12 2.32 2b8qA1 VAL 121 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 2b8qA1 VAL 121 HG23 0.03 0.04 0.11 -0.04 0.95 1.09 2b8qA1 ASP 122 H 0.04 0.41 -0.36 -0.55 8.40 7.94 2b8qA1 ASP 122 HA 0.03 0.06 0.46 -0.75 4.63 4.42 2b8qA1 ASP 122 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 2b8qA1 ASP 122 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 2b8qA1 GLU 123 H 0.08 0.69 0.07 -0.55 8.60 8.90 2b8qA1 GLU 123 HA 0.13 0.04 0.47 -0.75 4.29 4.17 2b8qA1 GLU 123 HB2 0.16 0.11 0.28 -0.04 2.09 2.60 2b8qA1 GLU 123 HB3 0.34 -0.07 -0.02 -0.04 1.99 2.20 2b8qA1 GLU 123 HG2 -0.10 -0.02 0.05 -0.04 2.34 2.23 2b8qA1 GLU 123 HG3 -0.09 0.01 0.10 -0.04 2.34 2.31 2b8qA1 ILE 124 H 0.17 0.87 -0.05 -0.55 8.25 8.69 2b8qA1 ILE 124 HA 0.40 -0.02 0.30 -0.75 4.18 4.10 2b8qA1 ILE 124 HB 0.13 0.11 0.00 -0.04 1.89 2.09 2b8qA1 ILE 124 HG12 0.17 -0.04 -0.14 -0.04 1.49 1.44 2b8qA1 ILE 124 HG13 0.15 0.06 -0.04 -0.04 1.21 1.34 2b8qA1 ILE 124 HG23 0.15 0.00 -0.22 -0.04 0.93 0.82 2b8qA1 ILE 124 HD13 0.06 -0.03 -0.28 -0.04 0.88 0.60 2b8qA1 SER 125 H 0.12 0.39 -0.37 -0.55 8.46 8.05 2b8qA1 SER 125 HA 0.11 0.06 0.21 -0.75 4.49 4.12 2b8qA1 SER 125 HB2 0.04 0.17 0.13 -0.04 3.95 4.25 2b8qA1 SER 125 HB3 0.03 -0.06 -0.02 -0.04 3.93 3.84 2b8qA1 ILE 126 H 0.04 0.34 -0.34 -0.55 8.25 7.73 2b8qA1 ILE 126 HA -0.17 0.01 0.40 -0.75 4.18 3.66 2b8qA1 ILE 126 HB -0.24 0.14 0.17 -0.04 1.89 1.92 2b8qA1 ILE 126 HG12 -0.15 -0.07 -0.02 -0.04 1.49 1.21 2b8qA1 ILE 126 HG13 -0.06 0.35 0.07 -0.04 1.21 1.52 2b8qA1 ILE 126 HG23 -0.85 -0.02 -0.12 -0.04 0.93 -0.10 2b8qA1 ILE 126 HD13 -0.12 -0.04 -0.21 -0.04 0.88 0.46 2b8qA1 TRP 127 H 0.19 0.42 -0.13 -0.55 7.97 7.91 2b8qA1 TRP 127 HA -0.12 0.09 0.61 -0.75 4.62 4.44 2b8qA1 TRP 127 HB2 0.03 0.03 -0.04 -0.04 3.23 3.22 2b8qA1 TRP 127 HB3 -0.28 -0.07 0.02 -0.04 3.23 2.86 2b8qA1 TRP 127 HD1 0.08 0.24 -0.04 -0.04 7.22 7.47 2b8qA1 TRP 127 HE1 0.18 -0.03 -0.06 -0.04 10.20 10.24 2b8qA1 TRP 127 HE3 -0.70 0.02 -0.01 -0.04 7.59 6.85 2b8qA1 TRP 127 HZ2 -0.54 -0.00 -0.15 -0.04 7.44 6.71 2b8qA1 TRP 127 HZ3 -1.74 -0.02 -0.06 -0.04 7.13 5.26 2b8qA1 TRP 127 HH2 -0.55 0.01 -0.14 -0.04 7.19 6.47 2b8qA1 PHE 128 H 0.28 0.56 -0.33 -0.55 8.34 8.29 2b8qA1 PHE 128 HA 0.18 0.11 0.72 -0.75 4.62 4.87 2b8qA1 PHE 128 HB2 0.14 0.11 0.02 -0.04 3.15 3.37 2b8qA1 PHE 128 HB3 0.10 -0.07 -0.00 -0.04 3.06 3.05 2b8qA1 PHE 128 HD2 0.17 0.01 -0.13 -0.04 7.28 7.28 2b8qA1 PHE 128 HE2 0.10 -0.04 -0.31 -0.04 7.38 7.09 2b8qA1 PHE 128 HZ 0.09 0.06 -0.34 -0.04 7.32 7.08 2b8qA1 PRO 129 HA 0.07 0.14 0.46 -0.51 4.44 4.60 2b8qA1 PRO 129 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.22 2b8qA1 PRO 129 HB3 0.01 0.11 0.12 -0.04 2.02 2.21 2b8qA1 PRO 129 HG2 0.07 -0.07 -0.00 -0.04 2.03 1.98 2b8qA1 PRO 129 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 2b8qA1 PRO 129 HD2 0.08 0.15 -0.22 -0.04 3.68 3.66 2b8qA1 PRO 129 HD3 0.02 0.34 -0.26 -0.04 3.65 3.71 2b8qA1 GLU 130 H 0.12 0.11 -0.45 -0.55 8.60 7.84 2b8qA1 GLU 130 HA 0.06 0.07 0.39 -0.75 4.29 4.05 2b8qA1 GLU 130 HB2 0.06 0.01 0.15 -0.04 2.09 2.27 2b8qA1 GLU 130 HB3 0.08 -0.02 0.06 -0.04 1.99 2.06 2b8qA1 GLU 130 HG2 0.14 0.03 -0.17 -0.04 2.34 2.30 2b8qA1 GLU 130 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 2b8qA1 THR 131 H 0.09 0.58 -1.43 -0.55 8.28 6.96 2b8qA1 THR 131 HA 0.10 0.14 0.04 -0.75 4.39 3.91 2b8qA1 THR 131 HB 0.05 -0.07 0.03 -0.04 4.32 4.29 2b8qA1 THR 131 HG23 0.06 0.07 0.07 -0.04 1.22 1.38