============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 7 0.840 -3.939 -8.623 41.717 -99.200 -91.000 TYR 18 0.840 -5.294 -5.742 25.922 -99.200 -91.000 TYR 47 0.840 -13.734 -13.041 24.548 -99.200 -91.000 TRP 58 1.040 -10.609 -9.154 6.861 -99.200 -91.000 TRP6 58 1.020 -12.128 -7.572 5.945 -99.200 -91.000 TYR 83 0.840 -0.824 -12.057 6.658 -99.200 -91.000 HIS 105 0.900 -20.588 -21.335 30.445 -99.200 -91.000 PHE 118 1.000 -21.571 -5.483 28.699 -99.200 -91.000 TYR 119 0.840 -23.841 -10.686 30.030 -99.200 -91.000 TYR 120 0.840 -30.474 -11.602 24.536 -99.200 -91.000 TYR 126 0.840 -17.344 -10.041 20.141 -99.200 -91.000 HIS 127 0.900 -24.110 -14.383 15.731 -99.200 -91.000 TYR 129 0.840 -17.248 -6.831 16.373 -99.200 -91.000 PHE 133 1.000 -14.749 -12.831 9.068 -99.200 -91.000 TYR 150 0.840 -26.376 -5.247 17.087 -99.200 -91.000 HIS 165 0.900 -27.564 1.968 31.516 -99.200 -91.000 PHE 175 1.000 -30.658 -2.849 15.745 -99.200 -91.000 PHE 178 1.000 -26.990 -5.788 11.582 -99.200 -91.000 TYR 179 0.840 -31.218 -1.265 10.981 -99.200 -91.000 TYR 180 0.840 -23.406 4.104 6.247 -99.200 -91.000 PHE 197 1.000 -27.622 13.987 19.781 -99.200 -91.000 TYR 212 0.840 -20.869 12.831 34.950 -99.200 -91.000 TRP 229 1.040 -23.013 6.858 8.648 -99.200 -91.000 TRP6 229 1.020 -24.076 5.917 10.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br9A1 ASP 3 HA 0.00 -0.05 0.23 -0.75 4.63 4.06 2br9A1 ASP 3 HB2 -0.00 0.06 0.06 -0.04 2.71 2.78 2br9A1 ASP 3 HB3 -0.00 0.02 0.04 -0.04 2.70 2.71 2br9A1 ARG 4 H -0.00 0.25 0.10 -0.55 8.46 8.25 2br9A1 ARG 4 HA 0.00 0.09 0.63 -0.75 4.34 4.31 2br9A1 ARG 4 HB2 -0.00 0.10 0.15 -0.04 1.90 2.11 2br9A1 ARG 4 HB3 0.00 -0.01 0.12 -0.04 1.80 1.87 2br9A1 ARG 4 HG2 0.01 -0.07 -0.17 -0.04 1.67 1.40 2br9A1 ARG 4 HG3 0.00 0.02 0.06 -0.04 1.67 1.70 2br9A1 ARG 4 HD2 -0.00 0.09 0.01 -0.04 3.22 3.28 2br9A1 ARG 4 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 2br9A1 GLU 5 H 0.01 0.24 -0.12 -0.55 8.60 8.18 2br9A1 GLU 5 HA 0.02 0.04 0.40 -0.75 4.29 4.01 2br9A1 GLU 5 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 2br9A1 GLU 5 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 2br9A1 ASP 6 H 0.01 0.14 -0.29 -0.55 8.40 7.72 2br9A1 ASP 6 HA 0.05 0.04 0.36 -0.75 4.63 4.33 2br9A1 ASP 6 HB2 0.01 0.15 0.17 -0.04 2.71 3.00 2br9A1 ASP 6 HB3 0.03 0.00 -0.02 -0.04 2.70 2.67 2br9A1 LEU 7 H 0.02 0.64 -0.12 -0.55 8.37 8.36 2br9A1 LEU 7 HA 0.02 0.02 0.44 -0.75 4.35 4.08 2br9A1 LEU 7 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 2br9A1 LEU 7 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 2br9A1 LEU 7 HG 0.01 0.06 0.02 -0.04 1.64 1.68 2br9A1 LEU 7 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2br9A1 LEU 7 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2br9A1 VAL 8 H 0.04 0.52 -0.19 -0.55 8.24 8.05 2br9A1 VAL 8 HA 0.03 0.01 0.50 -0.75 4.13 3.91 2br9A1 VAL 8 HB 0.05 0.13 0.13 -0.04 2.12 2.38 2br9A1 VAL 8 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 2br9A1 VAL 8 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2br9A1 TYR 9 H 0.15 0.59 -0.12 -0.55 8.29 8.36 2br9A1 TYR 9 HA -0.00 0.01 0.51 -0.75 4.56 4.32 2br9A1 TYR 9 HB2 -0.00 0.05 0.11 -0.04 3.06 3.18 2br9A1 TYR 9 HB3 -0.01 0.09 0.14 -0.04 2.98 3.16 2br9A1 TYR 9 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 2br9A1 TYR 9 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2br9A1 GLN 10 H 0.10 0.68 -0.04 -0.55 8.47 8.66 2br9A1 GLN 10 HA -0.08 -0.00 0.53 -0.75 4.36 4.05 2br9A1 GLN 10 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 2br9A1 GLN 10 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 2br9A1 GLN 10 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 2br9A1 GLN 10 HG3 0.10 0.07 0.08 -0.04 2.39 2.60 2br9A1 GLN 10 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 2br9A1 GLN 10 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2br9A1 ALA 11 H -0.02 0.58 -0.25 -0.55 8.40 8.17 2br9A1 ALA 11 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 2br9A1 ALA 11 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 2br9A1 LYS 12 H -0.08 0.59 -0.11 -0.55 8.42 8.26 2br9A1 LYS 12 HA -0.06 -0.00 0.43 -0.75 4.32 3.93 2br9A1 LYS 12 HB2 -0.18 0.16 0.22 -0.04 1.87 2.03 2br9A1 LYS 12 HB3 -0.12 -0.03 0.03 -0.04 1.79 1.63 2br9A1 LYS 12 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 2br9A1 LYS 12 HG3 -0.01 0.07 0.06 -0.04 1.46 1.54 2br9A1 LYS 12 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 2br9A1 LYS 12 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2br9A1 LYS 12 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2br9A1 LYS 12 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 2br9A1 LEU 13 H -0.27 0.51 -0.20 -0.55 8.37 7.87 2br9A1 LEU 13 HA -0.21 0.03 0.40 -0.75 4.35 3.82 2br9A1 LEU 13 HB2 -0.19 0.11 0.15 -0.04 1.64 1.67 2br9A1 LEU 13 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.39 2br9A1 LEU 13 HG -0.78 0.15 -0.01 -0.04 1.64 0.96 2br9A1 LEU 13 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2br9A1 LEU 13 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 2br9A1 ALA 14 H -0.12 0.61 -0.13 -0.55 8.40 8.21 2br9A1 ALA 14 HA -0.13 -0.00 0.44 -0.75 4.34 3.90 2br9A1 ALA 14 HB3 -0.10 0.06 0.07 -0.04 1.41 1.41 2br9A1 GLU 15 H -0.10 0.51 -0.29 -0.55 8.60 8.17 2br9A1 GLU 15 HA -0.22 -0.05 0.27 -0.75 4.29 3.54 2br9A1 GLU 15 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 2br9A1 GLU 15 HB3 -0.04 0.11 0.13 -0.04 1.99 2.15 2br9A1 GLU 15 HG2 0.05 0.03 -0.17 -0.04 2.34 2.21 2br9A1 GLU 15 HG3 0.19 -0.05 -0.01 -0.04 2.34 2.44 2br9A1 GLN 16 H -0.10 0.55 -0.10 -0.55 8.47 8.28 2br9A1 GLN 16 HA -0.05 0.01 0.45 -0.75 4.36 4.01 2br9A1 GLN 16 HB2 -0.09 0.13 0.21 -0.04 2.15 2.36 2br9A1 GLN 16 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.92 2br9A1 GLN 16 HG2 -0.07 0.23 0.13 -0.04 2.40 2.64 2br9A1 GLN 16 HG3 -0.07 -0.07 0.02 -0.04 2.39 2.23 2br9A1 GLN 16 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2br9A1 GLN 16 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2br9A1 ALA 17 H -0.13 0.43 -0.28 -0.55 8.40 7.88 2br9A1 ALA 17 HA -0.08 0.08 0.46 -0.75 4.34 4.04 2br9A1 ALA 17 HB3 -0.09 -0.03 0.08 -0.04 1.41 1.33 2br9A1 GLU 18 H -0.24 0.37 -0.60 -0.55 8.60 7.58 2br9A1 GLU 18 HA -0.81 0.02 0.30 -0.75 4.29 3.04 2br9A1 GLU 18 HB2 -0.08 0.13 0.01 -0.04 2.09 2.11 2br9A1 GLU 18 HB3 -0.04 -0.11 0.24 -0.04 1.99 2.04 2br9A1 GLU 18 HG2 0.06 -0.06 0.07 -0.04 2.34 2.36 2br9A1 GLU 18 HG3 -0.08 0.20 -0.07 -0.04 2.34 2.35 2br9A1 ARG 19 H -0.34 0.62 -0.16 -0.55 8.46 8.03 2br9A1 ARG 19 HA -0.14 0.18 0.90 -0.75 4.34 4.53 2br9A1 ARG 19 HB2 -0.13 0.03 0.15 -0.04 1.90 1.90 2br9A1 ARG 19 HB3 -0.09 -0.15 0.15 -0.04 1.80 1.67 2br9A1 ARG 19 HG2 -0.06 -0.00 0.00 -0.04 1.67 1.56 2br9A1 ARG 19 HG3 -0.10 0.25 -0.35 -0.04 1.67 1.43 2br9A1 ARG 19 HD2 -0.05 0.06 -0.02 -0.04 3.22 3.16 2br9A1 ARG 19 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2br9A1 TYR 20 H -0.08 0.36 -0.16 -0.55 8.29 7.86 2br9A1 TYR 20 HA -0.05 0.05 0.29 -0.75 4.56 4.10 2br9A1 TYR 20 HB2 -0.03 0.05 0.02 -0.04 3.06 3.06 2br9A1 TYR 20 HB3 -0.04 0.09 0.11 -0.04 2.98 3.10 2br9A1 TYR 20 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.05 2br9A1 TYR 20 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.83 2br9A1 ASP 21 H 0.02 0.14 -0.22 -0.55 8.40 7.79 2br9A1 ASP 21 HA -0.04 0.10 0.36 -0.75 4.63 4.30 2br9A1 ASP 21 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 2br9A1 ASP 21 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.61 2br9A1 GLU 22 H -0.05 0.19 -0.20 -0.55 8.60 8.00 2br9A1 GLU 22 HA -0.04 0.08 0.49 -0.75 4.29 4.07 2br9A1 GLU 22 HB2 -0.06 0.12 0.12 -0.04 2.09 2.22 2br9A1 GLU 22 HB3 -0.05 0.02 -0.04 -0.04 1.99 1.87 2br9A1 GLU 22 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 2br9A1 GLU 22 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.19 2br9A1 MET 23 H -0.05 0.39 -0.17 -0.55 8.47 8.08 2br9A1 MET 23 HA -0.04 0.02 0.54 -0.75 4.52 4.29 2br9A1 MET 23 HB2 -0.04 0.05 -0.01 -0.04 2.15 2.10 2br9A1 MET 23 HB3 0.06 0.11 0.09 -0.04 2.03 2.25 2br9A1 MET 23 HG2 0.03 -0.07 -0.03 -0.04 2.63 2.52 2br9A1 MET 23 HG3 -0.01 0.21 0.12 -0.04 2.56 2.84 2br9A1 MET 23 HE3 0.07 0.01 -0.02 -0.04 2.10 2.12 2br9A1 VAL 24 H -0.08 0.62 -0.16 -0.55 8.24 8.07 2br9A1 VAL 24 HA -0.20 -0.01 0.44 -0.75 4.13 3.61 2br9A1 VAL 24 HB -0.21 0.18 0.17 -0.04 2.12 2.22 2br9A1 VAL 24 HG13 -0.48 -0.01 -0.12 -0.04 0.97 0.32 2br9A1 VAL 24 HG23 -0.58 0.02 -0.10 -0.04 0.95 0.25 2br9A1 GLU 25 H -0.07 0.39 -0.20 -0.55 8.60 8.18 2br9A1 GLU 25 HA -0.03 0.01 0.30 -0.75 4.29 3.82 2br9A1 GLU 25 HB2 -0.03 0.12 0.19 -0.04 2.09 2.33 2br9A1 GLU 25 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2br9A1 GLU 25 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2br9A1 GLU 25 HG3 -0.04 0.17 0.09 -0.04 2.34 2.52 2br9A1 SER 26 H -0.03 0.48 -0.21 -0.55 8.46 8.16 2br9A1 SER 26 HA -0.01 0.02 0.36 -0.75 4.49 4.11 2br9A1 SER 26 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 2br9A1 SER 26 HB3 -0.00 0.07 0.05 -0.04 3.93 4.01 2br9A1 MET 27 H -0.01 0.55 -0.11 -0.55 8.47 8.35 2br9A1 MET 27 HA 0.02 -0.02 0.48 -0.75 4.52 4.25 2br9A1 MET 27 HB2 0.04 0.11 0.10 -0.04 2.15 2.36 2br9A1 MET 27 HB3 0.07 -0.08 0.03 -0.04 2.03 2.00 2br9A1 MET 27 HG2 0.02 0.21 -0.00 -0.04 2.63 2.82 2br9A1 MET 27 HG3 0.06 -0.07 -0.36 -0.04 2.56 2.14 2br9A1 MET 27 HE3 0.04 -0.02 0.07 -0.04 2.10 2.15 2br9A1 LYS 28 H 0.02 0.86 -0.00 -0.55 8.42 8.74 2br9A1 LYS 28 HA 0.04 -0.01 0.64 -0.75 4.32 4.24 2br9A1 LYS 28 HB2 0.01 0.13 0.11 -0.04 1.87 2.08 2br9A1 LYS 28 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 2br9A1 LYS 28 HG2 0.17 -0.07 0.04 -0.04 1.46 1.56 2br9A1 LYS 28 HG3 0.10 0.09 -0.00 -0.04 1.46 1.61 2br9A1 LYS 28 HD2 0.07 0.00 -0.03 -0.04 1.69 1.69 2br9A1 LYS 28 HD3 0.19 -0.03 -0.07 -0.04 1.68 1.73 2br9A1 LYS 28 HE2 0.02 -0.02 -0.12 -0.04 2.99 2.83 2br9A1 LYS 28 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 2br9A1 LYS 29 H -0.02 0.47 -0.21 -0.55 8.42 8.12 2br9A1 LYS 29 HA -0.05 0.05 0.50 -0.75 4.32 4.06 2br9A1 LYS 29 HB2 -0.02 0.22 0.16 -0.04 1.87 2.20 2br9A1 LYS 29 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 2br9A1 LYS 29 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2br9A1 LYS 29 HG3 -0.02 0.25 0.11 -0.04 1.46 1.77 2br9A1 LYS 29 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2br9A1 LYS 29 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2br9A1 LYS 29 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2br9A1 LYS 29 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.86 2br9A1 VAL 30 H -0.01 0.32 -0.19 -0.55 8.24 7.81 2br9A1 VAL 30 HA -0.02 0.02 0.45 -0.75 4.13 3.82 2br9A1 VAL 30 HB 0.00 0.14 0.18 -0.04 2.12 2.41 2br9A1 VAL 30 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 2br9A1 VAL 30 HG23 0.00 0.03 0.04 -0.04 0.95 0.99 2br9A1 ALA 31 H -0.03 0.51 -0.12 -0.55 8.40 8.21 2br9A1 ALA 31 HA -0.05 -0.01 0.26 -0.75 4.34 3.78 2br9A1 ALA 31 HB3 -0.05 0.01 0.10 -0.04 1.41 1.44 2br9A1 GLY 32 H -0.16 0.45 -0.36 -0.55 8.43 7.82 2br9A1 GLY 32 HA2 -0.83 -0.01 0.33 -0.51 4.01 3.00 2br9A1 GLY 32 HA3 -0.27 0.03 0.28 -0.51 4.01 3.54 2br9A1 MET 33 H -0.09 0.44 -0.57 -0.55 8.47 7.70 2br9A1 MET 33 HA -0.04 0.05 0.43 -0.75 4.52 4.20 2br9A1 MET 33 HB2 -0.03 0.11 0.06 -0.04 2.15 2.25 2br9A1 MET 33 HB3 -0.02 -0.08 0.07 -0.04 2.03 1.96 2br9A1 MET 33 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.52 2br9A1 MET 33 HG3 -0.04 0.25 0.11 -0.04 2.56 2.83 2br9A1 MET 33 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.93 2br9A1 ASP 34 H -0.06 0.38 -0.31 -0.55 8.40 7.86 2br9A1 ASP 34 HA 0.03 0.09 0.29 -0.75 4.63 4.28 2br9A1 ASP 34 HB2 0.02 0.09 -0.16 -0.04 2.71 2.62 2br9A1 ASP 34 HB3 0.03 -0.04 0.18 -0.04 2.70 2.84 2br9A1 VAL 35 H -0.01 0.16 -0.08 -0.55 8.24 7.76 2br9A1 VAL 35 HA 0.01 0.20 0.84 -0.75 4.13 4.43 2br9A1 VAL 35 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2br9A1 VAL 35 HG13 0.00 0.08 -0.19 -0.04 0.97 0.82 2br9A1 VAL 35 HG23 -0.00 -0.03 -0.25 -0.04 0.95 0.63 2br9A1 GLU 36 H 0.02 0.14 0.11 -0.55 8.60 8.33 2br9A1 GLU 36 HA 0.06 0.05 0.49 -0.75 4.29 4.14 2br9A1 GLU 36 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 2br9A1 GLU 36 HB3 0.02 -0.05 0.10 -0.04 1.99 2.03 2br9A1 GLU 36 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 2br9A1 GLU 36 HG3 0.03 0.19 -0.09 -0.04 2.34 2.43 2br9A1 LEU 37 H 0.09 0.11 0.16 -0.55 8.37 8.19 2br9A1 LEU 37 HA 0.02 0.10 0.55 -0.75 4.35 4.27 2br9A1 LEU 37 HB2 0.11 -0.02 0.07 -0.04 1.64 1.75 2br9A1 LEU 37 HB3 0.03 -0.13 0.00 -0.04 1.64 1.50 2br9A1 LEU 37 HG 0.04 0.18 -0.01 -0.04 1.64 1.81 2br9A1 LEU 37 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 2br9A1 LEU 37 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 2br9A1 THR 38 H 0.00 0.10 0.14 -0.55 8.28 7.97 2br9A1 THR 38 HA -0.01 0.22 0.66 -0.75 4.39 4.50 2br9A1 THR 38 HB -0.01 -0.03 0.18 -0.04 4.32 4.43 2br9A1 THR 38 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 2br9A1 VAL 39 H -0.03 0.21 0.15 -0.55 8.24 8.01 2br9A1 VAL 39 HA -0.13 0.11 0.41 -0.75 4.13 3.77 2br9A1 VAL 39 HB -0.03 -0.02 0.11 -0.04 2.12 2.14 2br9A1 VAL 39 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 2br9A1 VAL 39 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 2br9A1 GLU 40 H -0.02 0.09 -0.11 -0.55 8.60 8.01 2br9A1 GLU 40 HA -0.01 0.12 0.43 -0.75 4.29 4.08 2br9A1 GLU 40 HB2 0.00 0.05 0.08 -0.04 2.09 2.19 2br9A1 GLU 40 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 2br9A1 GLU 40 HG2 0.01 0.00 -0.29 -0.04 2.34 2.03 2br9A1 GLU 40 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2br9A1 GLU 41 H -0.01 0.01 -0.30 -0.55 8.60 7.75 2br9A1 GLU 41 HA 0.02 0.07 0.41 -0.75 4.29 4.04 2br9A1 GLU 41 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2br9A1 GLU 41 HB3 0.02 0.09 0.01 -0.04 1.99 2.07 2br9A1 GLU 41 HG2 0.02 0.07 0.03 -0.04 2.34 2.41 2br9A1 GLU 41 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 2br9A1 ARG 42 H -0.07 0.64 -0.15 -0.55 8.46 8.33 2br9A1 ARG 42 HA 0.02 0.04 0.38 -0.75 4.34 4.03 2br9A1 ARG 42 HB2 -0.38 0.07 0.09 -0.04 1.90 1.63 2br9A1 ARG 42 HB3 -1.04 -0.02 -0.10 -0.04 1.80 0.60 2br9A1 ARG 42 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.60 2br9A1 ARG 42 HG3 -0.15 0.12 -0.09 -0.04 1.67 1.50 2br9A1 ARG 42 HD2 -1.43 0.00 -0.05 -0.04 3.22 1.70 2br9A1 ARG 42 HD3 -0.69 0.01 -0.01 -0.04 3.22 2.49 2br9A1 ASN 43 H -0.07 0.55 -0.22 -0.55 8.53 8.24 2br9A1 ASN 43 HA 0.14 0.05 0.56 -0.75 4.76 4.75 2br9A1 ASN 43 HB2 0.01 0.10 0.16 -0.04 2.88 3.10 2br9A1 ASN 43 HB3 0.06 -0.02 0.05 -0.04 2.79 2.83 2br9A1 ASN 43 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 2br9A1 ASN 43 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.62 2br9A1 LEU 44 H 0.04 0.48 -0.11 -0.55 8.37 8.23 2br9A1 LEU 44 HA 0.07 0.03 0.36 -0.75 4.35 4.05 2br9A1 LEU 44 HB2 0.04 0.05 0.18 -0.04 1.64 1.87 2br9A1 LEU 44 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2br9A1 LEU 44 HG 0.03 0.07 0.04 -0.04 1.64 1.74 2br9A1 LEU 44 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.82 2br9A1 LEU 44 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2br9A1 LEU 45 H 0.10 0.69 -0.07 -0.55 8.37 8.54 2br9A1 LEU 45 HA 0.15 -0.01 0.39 -0.75 4.35 4.12 2br9A1 LEU 45 HB2 0.12 0.03 0.10 -0.04 1.64 1.84 2br9A1 LEU 45 HB3 0.19 0.07 0.14 -0.04 1.64 2.00 2br9A1 LEU 45 HG 0.29 -0.06 -0.00 -0.04 1.64 1.82 2br9A1 LEU 45 HD13 0.09 0.00 -0.08 -0.04 0.93 0.91 2br9A1 LEU 45 HD23 0.17 0.00 -0.15 -0.04 0.89 0.88 2br9A1 SER 46 H 0.24 0.62 -0.20 -0.55 8.46 8.57 2br9A1 SER 46 HA 0.27 -0.01 0.30 -0.75 4.49 4.29 2br9A1 SER 46 HB2 0.57 0.07 0.12 -0.04 3.95 4.67 2br9A1 SER 46 HB3 0.28 0.08 0.15 -0.04 3.93 4.41 2br9A1 VAL 47 H 0.15 0.75 -0.08 -0.55 8.24 8.51 2br9A1 VAL 47 HA 0.07 -0.00 0.40 -0.75 4.13 3.84 2br9A1 VAL 47 HB 0.10 0.09 0.17 -0.04 2.12 2.43 2br9A1 VAL 47 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.86 2br9A1 VAL 47 HG23 0.08 0.01 0.03 -0.04 0.95 1.02 2br9A1 ALA 48 H 0.12 0.57 -0.27 -0.55 8.40 8.27 2br9A1 ALA 48 HA 0.12 -0.03 0.30 -0.75 4.34 3.98 2br9A1 ALA 48 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 2br9A1 TYR 49 H 0.23 0.56 -0.03 -0.55 8.29 8.50 2br9A1 TYR 49 HA 0.04 -0.01 0.41 -0.75 4.56 4.25 2br9A1 TYR 49 HB2 0.06 0.14 0.14 -0.04 3.06 3.36 2br9A1 TYR 49 HB3 0.07 -0.02 0.01 -0.04 2.98 3.00 2br9A1 TYR 49 HD2 -0.04 0.09 0.05 -0.04 7.15 7.21 2br9A1 TYR 49 HE2 -0.05 0.02 0.01 -0.04 6.85 6.78 2br9A1 LYS 50 H 0.17 0.58 -0.27 -0.55 8.42 8.34 2br9A1 LYS 50 HA 0.16 -0.00 0.27 -0.75 4.32 4.00 2br9A1 LYS 50 HB2 0.12 0.10 0.09 -0.04 1.87 2.14 2br9A1 LYS 50 HB3 0.02 0.10 0.12 -0.04 1.79 1.99 2br9A1 LYS 50 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.22 2br9A1 LYS 50 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 2br9A1 ASN 51 H -0.11 0.61 -0.13 -0.55 8.53 8.35 2br9A1 ASN 51 HA -0.20 0.03 0.60 -0.75 4.76 4.44 2br9A1 ASN 51 HB2 -0.61 0.18 0.20 -0.04 2.88 2.60 2br9A1 ASN 51 HB3 -0.96 -0.08 0.01 -0.04 2.79 1.73 2br9A1 ASN 51 HD21 -0.24 -0.06 0.01 -0.04 7.03 6.69 2br9A1 ASN 51 HD22 -0.30 0.46 0.10 -0.04 7.74 7.96 2br9A1 VAL 52 H -0.04 0.52 -0.07 -0.55 8.24 8.10 2br9A1 VAL 52 HA 0.00 0.01 0.45 -0.75 4.13 3.85 2br9A1 VAL 52 HB -0.03 0.06 0.16 -0.04 2.12 2.27 2br9A1 VAL 52 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2br9A1 VAL 52 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2br9A1 ILE 53 H 0.09 0.72 -0.02 -0.55 8.25 8.49 2br9A1 ILE 53 HA 0.04 0.04 0.46 -0.75 4.18 3.96 2br9A1 ILE 53 HB 0.29 0.00 0.09 -0.04 1.89 2.23 2br9A1 ILE 53 HG12 -0.10 0.02 -0.03 -0.04 1.49 1.34 2br9A1 ILE 53 HG13 -0.07 -0.08 0.05 -0.04 1.21 1.06 2br9A1 ILE 53 HG23 -0.03 0.05 -0.03 -0.04 0.93 0.88 2br9A1 ILE 53 HD13 0.19 -0.00 0.02 -0.04 0.88 1.05 2br9A1 GLY 54 H -0.04 0.46 -0.26 -0.55 8.43 8.05 2br9A1 GLY 54 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.71 2br9A1 GLY 54 HA3 -0.08 0.15 0.36 -0.51 4.01 3.94 2br9A1 ALA 55 H -0.04 0.48 -0.29 -0.55 8.40 8.01 2br9A1 ALA 55 HA -0.01 0.02 0.38 -0.75 4.34 3.97 2br9A1 ALA 55 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2br9A1 ARG 56 H -0.02 0.34 -0.22 -0.55 8.46 8.01 2br9A1 ARG 56 HA -0.01 0.03 0.53 -0.75 4.34 4.14 2br9A1 ARG 56 HB2 -0.03 0.13 0.17 -0.04 1.90 2.13 2br9A1 ARG 56 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.72 2br9A1 ARG 56 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 2br9A1 ARG 56 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.62 2br9A1 ARG 56 HD2 -0.00 -0.09 0.04 -0.04 3.22 3.13 2br9A1 ARG 56 HD3 0.00 0.12 0.07 -0.04 3.22 3.37 2br9A1 ARG 57 H -0.05 0.59 -0.05 -0.55 8.46 8.40 2br9A1 ARG 57 HA 0.01 0.03 0.38 -0.75 4.34 4.00 2br9A1 ARG 57 HB2 -0.09 0.07 0.12 -0.04 1.90 1.95 2br9A1 ARG 57 HB3 -0.06 -0.02 0.01 -0.04 1.80 1.69 2br9A1 ARG 57 HG2 -0.17 -0.01 0.01 -0.04 1.67 1.46 2br9A1 ARG 57 HG3 -0.16 0.15 0.03 -0.04 1.67 1.66 2br9A1 ARG 57 HD2 -0.80 -0.04 -0.08 -0.04 3.22 2.26 2br9A1 ARG 57 HD3 -0.41 -0.02 -0.13 -0.04 3.22 2.62 2br9A1 ALA 58 H 0.01 0.57 -0.18 -0.55 8.40 8.25 2br9A1 ALA 58 HA 0.06 0.02 0.46 -0.75 4.34 4.12 2br9A1 ALA 58 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2br9A1 SER 59 H 0.03 0.56 -0.10 -0.55 8.46 8.40 2br9A1 SER 59 HA 0.02 -0.02 0.47 -0.75 4.49 4.21 2br9A1 SER 59 HB2 0.01 0.13 0.27 -0.04 3.95 4.32 2br9A1 SER 59 HB3 -0.04 -0.07 0.06 -0.04 3.93 3.84 2br9A1 TRP 60 H 0.20 0.59 -0.21 -0.55 7.97 8.00 2br9A1 TRP 60 HA -0.10 -0.04 0.31 -0.75 4.62 4.03 2br9A1 TRP 60 HB2 -0.13 0.05 0.09 -0.04 3.23 3.20 2br9A1 TRP 60 HB3 -0.05 0.12 0.15 -0.04 3.23 3.41 2br9A1 TRP 60 HD1 -0.19 -0.02 0.01 -0.04 7.22 6.98 2br9A1 TRP 60 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.14 2br9A1 TRP 60 HE3 0.03 0.05 -0.25 -0.04 7.59 7.38 2br9A1 TRP 60 HZ2 0.12 0.04 0.04 -0.04 7.44 7.60 2br9A1 TRP 60 HZ3 0.07 0.01 -0.05 -0.04 7.13 7.11 2br9A1 TRP 60 HH2 0.08 0.08 0.02 -0.04 7.19 7.33 2br9A1 ARG 61 H 0.27 0.60 -0.09 -0.55 8.46 8.69 2br9A1 ARG 61 HA 0.03 0.04 0.50 -0.75 4.34 4.14 2br9A1 ARG 61 HB2 0.12 0.08 0.13 -0.04 1.90 2.19 2br9A1 ARG 61 HB3 0.11 -0.05 -0.00 -0.04 1.80 1.81 2br9A1 ARG 61 HG2 0.42 -0.02 0.03 -0.04 1.67 2.05 2br9A1 ARG 61 HG3 0.37 0.20 0.10 -0.04 1.67 2.30 2br9A1 ARG 61 HD2 0.11 -0.02 -0.01 -0.04 3.22 3.26 2br9A1 ARG 61 HD3 0.15 -0.02 -0.01 -0.04 3.22 3.30 2br9A1 ILE 62 H 0.02 0.61 -0.09 -0.55 8.25 8.24 2br9A1 ILE 62 HA -0.02 0.02 0.65 -0.75 4.18 4.07 2br9A1 ILE 62 HB 0.00 0.11 0.18 -0.04 1.89 2.15 2br9A1 ILE 62 HG12 0.01 -0.05 0.05 -0.04 1.49 1.45 2br9A1 ILE 62 HG13 0.02 0.06 0.08 -0.04 1.21 1.34 2br9A1 ILE 62 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2br9A1 ILE 62 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 2br9A1 ILE 63 H -0.11 0.70 -0.01 -0.55 8.25 8.29 2br9A1 ILE 63 HA -0.05 -0.02 0.41 -0.75 4.18 3.76 2br9A1 ILE 63 HB -0.26 0.12 0.20 -0.04 1.89 1.92 2br9A1 ILE 63 HG12 0.11 -0.07 0.04 -0.04 1.49 1.53 2br9A1 ILE 63 HG13 -0.03 0.08 0.10 -0.04 1.21 1.32 2br9A1 ILE 63 HG23 -0.10 -0.04 -0.05 -0.04 0.93 0.70 2br9A1 ILE 63 HD13 -0.38 -0.02 -0.12 -0.04 0.88 0.31 2br9A1 SER 64 H -0.44 0.67 -0.14 -0.55 8.46 8.01 2br9A1 SER 64 HA -0.36 -0.04 0.42 -0.75 4.49 3.76 2br9A1 SER 64 HB2 -0.61 0.11 0.16 -0.04 3.95 3.56 2br9A1 SER 64 HB3 -0.51 -0.05 0.03 -0.04 3.93 3.36 2br9A1 SER 65 H -0.14 0.51 -0.25 -0.55 8.46 8.04 2br9A1 SER 65 HA -0.07 0.03 0.60 -0.75 4.49 4.30 2br9A1 SER 65 HB2 -0.04 0.08 0.17 -0.04 3.95 4.11 2br9A1 SER 65 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.89 2br9A1 ILE 66 H -0.07 0.52 -0.16 -0.55 8.25 7.99 2br9A1 ILE 66 HA -0.03 0.00 0.42 -0.75 4.18 3.82 2br9A1 ILE 66 HB -0.04 0.16 0.20 -0.04 1.89 2.18 2br9A1 ILE 66 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 2br9A1 ILE 66 HG13 -0.02 0.08 0.06 -0.04 1.21 1.29 2br9A1 ILE 66 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.76 2br9A1 ILE 66 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2br9A1 GLU 67 H -0.09 0.61 -0.08 -0.55 8.60 8.48 2br9A1 GLU 67 HA -0.04 -0.05 0.45 -0.75 4.29 3.89 2br9A1 GLU 67 HB2 -0.10 0.06 0.09 -0.04 2.09 2.09 2br9A1 GLU 67 HB3 -0.12 0.20 0.16 -0.04 1.99 2.19 2br9A1 GLU 67 HG2 -0.04 -0.01 -0.12 -0.04 2.34 2.13 2br9A1 GLU 67 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 2br9A1 GLN 68 H -0.07 0.55 -0.19 -0.55 8.47 8.21 2br9A1 GLN 68 HA -0.03 -0.00 0.43 -0.75 4.36 4.00 2br9A1 GLN 68 HB2 -0.04 0.07 0.15 -0.04 2.15 2.28 2br9A1 GLN 68 HB3 -0.03 0.10 0.17 -0.04 2.02 2.21 2br9A1 GLN 68 HG2 -0.01 -0.02 -0.12 -0.04 2.40 2.21 2br9A1 GLN 68 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 2br9A1 GLN 68 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2br9A1 GLN 68 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2br9A1 LYS 69 H -0.03 0.57 -0.13 -0.55 8.42 8.27 2br9A1 LYS 69 HA -0.01 0.03 0.55 -0.75 4.32 4.13 2br9A1 LYS 69 HB2 -0.02 0.07 0.16 -0.04 1.87 2.04 2br9A1 LYS 69 HB3 -0.02 0.11 0.20 -0.04 1.79 2.04 2br9A1 LYS 69 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.28 2br9A1 LYS 69 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2br9A1 LYS 69 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 2br9A1 LYS 69 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2br9A1 LYS 69 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2br9A1 LYS 69 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 2br9A1 GLU 70 H -0.02 0.61 -0.10 -0.55 8.60 8.54 2br9A1 GLU 70 HA -0.01 0.04 0.40 -0.75 4.29 3.97 2br9A1 GLU 70 HB2 -0.02 0.10 0.10 -0.04 2.09 2.24 2br9A1 GLU 70 HB3 -0.01 -0.13 0.08 -0.04 1.99 1.89 2br9A1 GLU 70 HG2 -0.01 0.18 0.05 -0.04 2.34 2.51 2br9A1 GLU 70 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.21 2br9A1 GLU 71 H -0.02 0.63 -0.11 -0.55 8.60 8.56 2br9A1 GLU 71 HA -0.01 -0.04 0.48 -0.75 4.29 3.97 2br9A1 GLU 71 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 2br9A1 GLU 71 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 2br9A1 GLU 71 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2br9A1 GLU 71 HG3 -0.01 0.09 0.06 -0.04 2.34 2.43 2br9A1 ASN 72 H -0.01 0.46 -0.25 -0.55 8.53 8.18 2br9A1 ASN 72 HA -0.00 0.06 0.53 -0.75 4.76 4.59 2br9A1 ASN 72 HB2 -0.01 0.16 0.22 -0.04 2.88 3.21 2br9A1 ASN 72 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.76 2br9A1 ASN 72 HD21 -0.00 -0.09 0.01 -0.04 7.03 6.91 2br9A1 ASN 72 HD22 -0.01 0.25 0.05 -0.04 7.74 7.99 2br9A1 LYS 73 H -0.01 0.22 -0.21 -0.55 8.42 7.87 2br9A1 LYS 73 HA -0.00 0.13 0.67 -0.75 4.32 4.36 2br9A1 LYS 73 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 2br9A1 LYS 73 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.74 2br9A1 LYS 73 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 2br9A1 LYS 73 HG3 -0.01 0.15 0.02 -0.04 1.46 1.58 2br9A1 LYS 73 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2br9A1 LYS 73 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.44 2br9A1 LYS 73 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2br9A1 LYS 73 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2br9A1 GLY 74 H -0.00 0.32 -0.28 -0.55 8.43 7.92 2br9A1 GLY 74 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 2br9A1 GLY 74 HA3 -0.00 0.09 0.63 -0.51 4.01 4.23 2br9A1 GLY 75 H -0.01 0.65 0.06 -0.55 8.43 8.59 2br9A1 GLY 75 HA2 -0.00 0.11 0.34 -0.51 4.01 3.94 2br9A1 GLY 75 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 2br9A1 GLU 76 H -0.00 0.50 0.21 -0.55 8.60 8.76 2br9A1 GLU 76 HA -0.00 0.06 0.18 -0.75 4.29 3.77 2br9A1 ASP 77 H -0.00 0.14 -0.04 -0.55 8.40 7.95 2br9A1 ASP 77 HA -0.00 0.10 0.51 -0.75 4.63 4.49 2br9A1 ASP 77 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.74 2br9A1 ASP 77 HB3 -0.01 0.04 0.02 -0.04 2.70 2.72 2br9A1 LYS 78 H -0.01 0.12 -0.17 -0.55 8.42 7.81 2br9A1 LYS 78 HA -0.01 0.06 0.48 -0.75 4.32 4.10 2br9A1 LYS 78 HB2 -0.01 0.11 0.09 -0.04 1.87 2.03 2br9A1 LYS 78 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 2br9A1 LYS 78 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 2br9A1 LYS 78 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.35 2br9A1 LYS 78 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 2br9A1 LYS 78 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 2br9A1 LYS 78 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2br9A1 LYS 78 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2br9A1 LEU 79 H -0.00 0.49 -0.21 -0.55 8.37 8.10 2br9A1 LEU 79 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 2br9A1 LEU 79 HB2 -0.00 0.09 0.05 -0.04 1.64 1.74 2br9A1 LEU 79 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 2br9A1 LEU 79 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 2br9A1 LEU 79 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.61 2br9A1 LEU 79 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 2br9A1 LYS 80 H 0.00 0.43 -0.20 -0.55 8.42 8.10 2br9A1 LYS 80 HA 0.01 0.02 0.52 -0.75 4.32 4.13 2br9A1 LYS 80 HB2 0.00 0.11 0.18 -0.04 1.87 2.12 2br9A1 LYS 80 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 2br9A1 LYS 80 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2br9A1 LYS 80 HG3 0.00 0.21 0.13 -0.04 1.46 1.76 2br9A1 LYS 80 HD2 0.00 -0.00 0.06 -0.04 1.69 1.71 2br9A1 LYS 80 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2br9A1 LYS 80 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2br9A1 LYS 80 HE3 0.00 -0.02 -0.11 -0.04 2.99 2.82 2br9A1 MET 81 H -0.00 0.33 -0.13 -0.55 8.47 8.13 2br9A1 MET 81 HA 0.01 0.03 0.44 -0.75 4.52 4.25 2br9A1 MET 81 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 2br9A1 MET 81 HB3 -0.04 -0.03 0.02 -0.04 2.03 1.94 2br9A1 MET 81 HG2 -0.02 -0.02 0.03 -0.04 2.63 2.58 2br9A1 MET 81 HG3 -0.01 0.05 0.08 -0.04 2.56 2.64 2br9A1 MET 81 HE3 -0.02 0.03 -0.02 -0.04 2.10 2.04 2br9A1 ILE 82 H 0.01 0.64 -0.00 -0.55 8.25 8.35 2br9A1 ILE 82 HA 0.07 0.02 0.52 -0.75 4.18 4.04 2br9A1 ILE 82 HB -0.00 0.05 0.14 -0.04 1.89 2.03 2br9A1 ILE 82 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 2br9A1 ILE 82 HG13 -0.00 0.15 0.03 -0.04 1.21 1.35 2br9A1 ILE 82 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.78 2br9A1 ILE 82 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.59 2br9A1 ARG 83 H 0.02 0.69 -0.10 -0.55 8.46 8.52 2br9A1 ARG 83 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2br9A1 ARG 83 HB2 0.02 0.14 0.18 -0.04 1.90 2.20 2br9A1 ARG 83 HB3 0.03 -0.05 0.04 -0.04 1.80 1.77 2br9A1 ARG 83 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2br9A1 ARG 83 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 2br9A1 ARG 83 HD2 0.01 0.03 -0.07 -0.04 3.22 3.14 2br9A1 ARG 83 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2br9A1 GLU 84 H 0.05 0.48 -0.14 -0.55 8.60 8.44 2br9A1 GLU 84 HA 0.05 0.01 0.39 -0.75 4.29 4.00 2br9A1 GLU 84 HB2 0.05 0.11 0.18 -0.04 2.09 2.39 2br9A1 GLU 84 HB3 0.06 -0.05 0.01 -0.04 1.99 1.98 2br9A1 GLU 84 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 2br9A1 GLU 84 HG3 0.03 0.06 0.09 -0.04 2.34 2.48 2br9A1 TYR 85 H 0.16 0.43 -0.36 -0.55 8.29 7.97 2br9A1 TYR 85 HA 0.00 0.01 0.39 -0.75 4.56 4.20 2br9A1 TYR 85 HB2 -0.01 0.17 0.19 -0.04 3.06 3.36 2br9A1 TYR 85 HB3 -0.03 0.09 0.19 -0.04 2.98 3.19 2br9A1 TYR 85 HD2 -0.01 0.00 0.05 -0.04 7.15 7.14 2br9A1 TYR 85 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 2br9A1 ARG 86 H 0.03 0.67 0.03 -0.55 8.46 8.64 2br9A1 ARG 86 HA -0.15 -0.01 0.43 -0.75 4.34 3.85 2br9A1 ARG 86 HB2 -0.14 0.02 0.10 -0.04 1.90 1.84 2br9A1 ARG 86 HB3 -0.02 0.10 0.16 -0.04 1.80 2.00 2br9A1 ARG 86 HG2 0.15 -0.02 -0.16 -0.04 1.67 1.59 2br9A1 ARG 86 HG3 -0.41 -0.04 0.07 -0.04 1.67 1.25 2br9A1 ARG 86 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.17 2br9A1 ARG 86 HD3 -0.54 -0.02 -0.01 -0.04 3.22 2.61 2br9A1 GLN 87 H 0.04 0.54 -0.27 -0.55 8.47 8.24 2br9A1 GLN 87 HA 0.07 0.00 0.37 -0.75 4.36 4.05 2br9A1 GLN 87 HB2 0.05 0.11 0.17 -0.04 2.15 2.44 2br9A1 GLN 87 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 2br9A1 GLN 87 HG2 0.08 -0.05 0.04 -0.04 2.40 2.43 2br9A1 GLN 87 HG3 0.07 0.06 0.07 -0.04 2.39 2.55 2br9A1 GLN 87 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 2br9A1 GLN 87 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2br9A1 MET 88 H 0.02 0.54 -0.14 -0.55 8.47 8.35 2br9A1 MET 88 HA 0.01 -0.01 0.56 -0.75 4.52 4.33 2br9A1 MET 88 HB2 0.06 -0.03 0.14 -0.04 2.15 2.28 2br9A1 MET 88 HB3 0.05 0.18 0.25 -0.04 2.03 2.47 2br9A1 MET 88 HG2 -0.03 0.01 -0.38 -0.04 2.63 2.18 2br9A1 MET 88 HG3 0.03 -0.07 0.03 -0.04 2.56 2.51 2br9A1 MET 88 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 2br9A1 VAL 89 H -0.12 0.51 -0.15 -0.55 8.24 7.93 2br9A1 VAL 89 HA -0.09 -0.01 0.43 -0.75 4.13 3.70 2br9A1 VAL 89 HB -0.05 0.13 0.16 -0.04 2.12 2.32 2br9A1 VAL 89 HG13 -0.03 -0.03 0.01 -0.04 0.97 0.88 2br9A1 VAL 89 HG23 -0.36 0.03 0.02 -0.04 0.95 0.60 2br9A1 GLU 90 H -0.04 0.64 -0.04 -0.55 8.60 8.61 2br9A1 GLU 90 HA -0.75 0.00 0.50 -0.75 4.29 3.29 2br9A1 GLU 90 HB2 -0.02 0.12 0.15 -0.04 2.09 2.30 2br9A1 GLU 90 HB3 -0.20 -0.05 0.00 -0.04 1.99 1.70 2br9A1 GLU 90 HG2 -0.53 -0.04 0.03 -0.04 2.34 1.77 2br9A1 GLU 90 HG3 0.22 0.17 0.07 -0.04 2.34 2.76 2br9A1 THR 91 H -0.05 0.53 -0.20 -0.55 8.28 8.02 2br9A1 THR 91 HA 0.02 -0.00 0.54 -0.75 4.39 4.19 2br9A1 THR 91 HB -0.00 0.17 0.21 -0.04 4.32 4.66 2br9A1 THR 91 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 2br9A1 GLU 92 H -0.05 0.51 -0.09 -0.55 8.60 8.42 2br9A1 GLU 92 HA -0.00 -0.01 0.48 -0.75 4.29 4.00 2br9A1 GLU 92 HB2 -0.06 0.20 0.24 -0.04 2.09 2.44 2br9A1 GLU 92 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 2br9A1 GLU 92 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 2br9A1 GLU 92 HG3 -0.02 0.19 0.10 -0.04 2.34 2.56 2br9A1 LEU 93 H -0.16 0.71 -0.02 -0.55 8.37 8.36 2br9A1 LEU 93 HA -0.02 -0.04 0.49 -0.75 4.35 4.02 2br9A1 LEU 93 HB2 -0.68 0.12 0.18 -0.04 1.64 1.23 2br9A1 LEU 93 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.42 2br9A1 LEU 93 HG -0.21 0.08 0.02 -0.04 1.64 1.49 2br9A1 LEU 93 HD13 -0.69 -0.00 -0.10 -0.04 0.93 0.10 2br9A1 LEU 93 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.67 2br9A1 LYS 94 H -0.00 0.72 -0.12 -0.55 8.42 8.46 2br9A1 LYS 94 HA 0.22 -0.01 0.42 -0.75 4.32 4.20 2br9A1 LEU 95 H 0.04 0.63 -0.12 -0.55 8.37 8.37 2br9A1 LEU 95 HA 0.03 -0.01 0.39 -0.75 4.35 4.01 2br9A1 LEU 95 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 2br9A1 LEU 95 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 2br9A1 LEU 95 HG 0.03 0.14 0.10 -0.04 1.64 1.86 2br9A1 LEU 95 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2br9A1 LEU 95 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2br9A1 ILE 96 H 0.05 0.66 -0.06 -0.55 8.25 8.36 2br9A1 ILE 96 HA 0.10 -0.02 0.42 -0.75 4.18 3.92 2br9A1 ILE 96 HB 0.11 0.11 0.15 -0.04 1.89 2.22 2br9A1 ILE 96 HG12 0.06 -0.09 0.00 -0.04 1.49 1.43 2br9A1 ILE 96 HG13 0.05 0.12 0.09 -0.04 1.21 1.42 2br9A1 ILE 96 HG23 0.22 -0.03 -0.10 -0.04 0.93 0.98 2br9A1 ILE 96 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.72 2br9A1 CYS 97 H 0.12 0.71 -0.04 -0.55 8.50 8.74 2br9A1 CYS 97 HA 0.09 -0.04 0.52 -0.75 4.58 4.39 2br9A1 CYS 97 HB2 0.10 0.13 0.16 -0.04 2.97 3.32 2br9A1 CYS 97 HB3 0.05 -0.04 -0.02 -0.04 2.97 2.92 2br9A1 CYS 98 H 0.02 0.74 -0.07 -0.55 8.50 8.64 2br9A1 CYS 98 HA -0.07 -0.03 0.47 -0.75 4.58 4.20 2br9A1 CYS 98 HB2 0.01 0.13 0.16 -0.04 2.97 3.23 2br9A1 CYS 98 HB3 -0.01 -0.07 -0.01 -0.04 2.97 2.84 2br9A1 ASP 99 H -0.01 0.54 -0.25 -0.55 8.40 8.14 2br9A1 ASP 99 HA -0.01 0.01 0.47 -0.75 4.63 4.35 2br9A1 ASP 99 HB2 0.05 0.12 0.16 -0.04 2.71 2.99 2br9A1 ASP 99 HB3 0.11 0.12 0.24 -0.04 2.70 3.12 2br9A1 ILE 100 H -0.25 0.55 0.03 -0.55 8.25 8.03 2br9A1 ILE 100 HA -0.46 -0.00 0.41 -0.75 4.18 3.38 2br9A1 ILE 100 HB -1.75 -0.02 0.11 -0.04 1.89 0.20 2br9A1 ILE 100 HG12 -1.07 0.00 -0.02 -0.04 1.49 0.36 2br9A1 ILE 100 HG13 -0.61 0.00 -0.15 -0.04 1.21 0.41 2br9A1 ILE 100 HG23 -1.11 0.07 0.09 -0.04 0.93 -0.06 2br9A1 ILE 100 HD13 -0.58 -0.03 0.03 -0.04 0.88 0.27 2br9A1 LEU 101 H -0.24 0.67 -0.16 -0.55 8.37 8.09 2br9A1 LEU 101 HA -0.20 -0.02 0.45 -0.75 4.35 3.82 2br9A1 LEU 101 HB2 -0.17 0.10 0.13 -0.04 1.64 1.66 2br9A1 LEU 101 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.42 2br9A1 LEU 101 HG -0.23 0.05 0.04 -0.04 1.64 1.46 2br9A1 LEU 101 HD13 -0.54 -0.02 -0.19 -0.04 0.93 0.14 2br9A1 LEU 101 HD23 -0.26 -0.02 0.04 -0.04 0.89 0.61 2br9A1 ASP 102 H -0.11 0.55 -0.27 -0.55 8.40 8.03 2br9A1 ASP 102 HA -0.08 0.02 0.53 -0.75 4.63 4.35 2br9A1 ASP 102 HB2 -0.05 0.10 0.16 -0.04 2.71 2.88 2br9A1 ASP 102 HB3 -0.04 0.09 0.18 -0.04 2.70 2.89 2br9A1 VAL 103 H -0.09 0.50 -0.01 -0.55 8.24 8.10 2br9A1 VAL 103 HA 0.13 0.05 0.42 -0.75 4.13 3.98 2br9A1 VAL 103 HB -0.14 0.09 0.17 -0.04 2.12 2.20 2br9A1 VAL 103 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2br9A1 VAL 103 HG23 0.03 0.06 0.04 -0.04 0.95 1.05 2br9A1 LEU 104 H -0.17 0.74 -0.10 -0.55 8.37 8.29 2br9A1 LEU 104 HA -0.23 -0.12 0.52 -0.75 4.35 3.77 2br9A1 LEU 104 HB2 -0.16 0.17 0.18 -0.04 1.64 1.79 2br9A1 LEU 104 HB3 -0.17 -0.04 0.01 -0.04 1.64 1.39 2br9A1 LEU 104 HG -0.21 0.07 0.05 -0.04 1.64 1.52 2br9A1 LEU 104 HD13 -0.16 -0.02 -0.16 -0.04 0.93 0.56 2br9A1 LEU 104 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 2br9A1 ASP 105 H -0.13 0.53 -0.16 -0.55 8.40 8.09 2br9A1 ASP 105 HA -0.12 0.02 0.42 -0.75 4.63 4.20 2br9A1 ASP 105 HB2 -0.09 0.00 0.21 -0.04 2.71 2.79 2br9A1 ASP 105 HB3 -0.08 0.00 0.02 -0.04 2.70 2.60 2br9A1 LYS 106 H -0.18 0.58 -0.01 -0.55 8.42 8.25 2br9A1 LYS 106 HA -0.22 0.09 0.49 -0.75 4.32 3.93 2br9A1 LYS 106 HB2 -0.76 0.01 -0.01 -0.04 1.87 1.08 2br9A1 LYS 106 HB3 -0.54 -0.04 0.07 -0.04 1.79 1.24 2br9A1 LYS 106 HG2 -0.16 0.14 0.13 -0.04 1.46 1.53 2br9A1 LYS 106 HG3 -0.17 -0.07 -0.00 -0.04 1.46 1.18 2br9A1 LYS 106 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.51 2br9A1 LYS 106 HD3 -0.13 0.01 -0.08 -0.04 1.68 1.44 2br9A1 LYS 106 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 2br9A1 LYS 106 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.86 2br9A1 HIS 107 H -0.14 0.19 -0.30 -0.55 8.41 7.62 2br9A1 HIS 107 HA -0.07 0.21 0.95 -0.75 4.63 4.97 2br9A1 HIS 107 HB2 -0.11 0.08 0.14 -0.04 3.26 3.33 2br9A1 HIS 107 HB3 -0.08 0.16 -0.03 -0.04 3.20 3.20 2br9A1 HIS 107 HD2 -0.06 -0.08 -0.05 -0.04 6.97 6.74 2br9A1 HIS 107 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 2br9A1 LEU 108 H -0.13 0.42 0.24 -0.55 8.37 8.35 2br9A1 LEU 108 HA -0.28 0.07 0.25 -0.75 4.35 3.63 2br9A1 LEU 108 HB2 -0.53 -0.02 0.22 -0.04 1.64 1.27 2br9A1 LEU 108 HB3 -1.60 -0.07 0.02 -0.04 1.64 -0.05 2br9A1 LEU 108 HG -0.18 0.10 -0.01 -0.04 1.64 1.50 2br9A1 LEU 108 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 2br9A1 LEU 108 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 2br9A1 ILE 109 H -0.25 0.61 0.16 -0.55 8.25 8.22 2br9A1 ILE 109 HA -0.10 -0.07 0.41 -0.75 4.18 3.66 2br9A1 ILE 109 HB -0.19 0.23 0.11 -0.04 1.89 2.00 2br9A1 ILE 109 HG12 -0.45 -0.09 -0.06 -0.04 1.49 0.85 2br9A1 ILE 109 HG13 -0.27 -0.10 0.01 -0.04 1.21 0.81 2br9A1 ILE 109 HG23 -0.21 -0.02 -0.09 -0.04 0.93 0.58 2br9A1 ILE 109 HD13 -0.41 0.01 -0.14 -0.04 0.88 0.29 2br9A1 PRO 110 HA -0.02 0.01 0.34 -0.51 4.44 4.27 2br9A1 PRO 110 HB2 -0.04 0.11 -0.11 -0.04 2.28 2.19 2br9A1 PRO 110 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 2br9A1 PRO 110 HG2 -0.10 0.14 -0.30 -0.04 2.03 1.73 2br9A1 PRO 110 HG3 -0.07 0.00 0.01 -0.04 2.03 1.93 2br9A1 PRO 110 HD2 -0.12 -0.09 -0.67 -0.04 3.68 2.76 2br9A1 PRO 110 HD3 -0.11 0.15 0.00 -0.04 3.65 3.65 2br9A1 ALA 111 H -0.04 0.37 -0.47 -0.55 8.40 7.71 2br9A1 ALA 111 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2br9A1 ALA 111 HB3 0.00 -0.03 -0.21 -0.04 1.41 1.13 2br9A1 ALA 112 H 0.03 0.48 -0.29 -0.55 8.40 8.07 2br9A1 ALA 112 HA 0.14 -0.17 0.34 -0.75 4.34 3.89 2br9A1 ALA 112 HB3 0.20 0.01 0.04 -0.04 1.41 1.62 2br9A1 ASN 113 H 0.06 -0.05 0.22 -0.55 8.53 8.21 2br9A1 ASN 113 HA 0.04 0.25 0.78 -0.75 4.76 5.08 2br9A1 ASN 113 HB2 0.03 0.20 -0.20 -0.04 2.88 2.87 2br9A1 ASN 113 HB3 0.03 -0.09 0.10 -0.04 2.79 2.79 2br9A1 ASN 113 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 2br9A1 ASN 113 HD22 0.02 -0.03 0.06 -0.04 7.74 7.74 2br9A1 THR 114 H 0.04 0.05 0.15 -0.55 8.28 7.97 2br9A1 THR 114 HA 0.01 0.34 0.85 -0.75 4.39 4.85 2br9A1 THR 114 HB -0.00 -0.02 0.16 -0.04 4.32 4.42 2br9A1 THR 114 HG23 0.01 0.05 -0.05 -0.04 1.22 1.19 2br9A1 GLY 115 H 0.00 0.25 0.14 -0.55 8.43 8.27 2br9A1 GLY 115 HA2 0.01 0.15 0.39 -0.51 4.01 4.05 2br9A1 GLY 115 HA3 -0.02 0.17 0.30 -0.51 4.01 3.96 2br9A1 GLU 116 H -0.04 0.14 -0.05 -0.55 8.60 8.09 2br9A1 GLU 116 HA -0.11 0.09 0.36 -0.75 4.29 3.88 2br9A1 GLU 116 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.03 2br9A1 GLU 116 HB3 -0.03 0.01 -0.08 -0.04 1.99 1.85 2br9A1 GLU 116 HG2 -0.27 0.01 0.04 -0.04 2.34 2.07 2br9A1 GLU 116 HG3 -0.04 0.05 0.07 -0.04 2.34 2.38 2br9A1 SER 117 H -0.05 0.06 -0.31 -0.55 8.46 7.61 2br9A1 SER 117 HA -0.31 0.07 0.31 -0.75 4.49 3.81 2br9A1 SER 117 HB2 -0.16 0.07 0.08 -0.04 3.95 3.89 2br9A1 SER 117 HB3 -0.09 -0.00 0.07 -0.04 3.93 3.86 2br9A1 LYS 118 H 0.02 0.55 -0.11 -0.55 8.42 8.33 2br9A1 LYS 118 HA 0.15 0.06 0.33 -0.75 4.32 4.11 2br9A1 LYS 118 HB2 0.08 0.08 0.13 -0.04 1.87 2.12 2br9A1 LYS 118 HB3 0.21 -0.01 -0.05 -0.04 1.79 1.89 2br9A1 LYS 118 HG2 0.15 0.07 -0.03 -0.04 1.46 1.60 2br9A1 LYS 118 HG3 0.09 -0.09 -0.08 -0.04 1.46 1.33 2br9A1 VAL 119 H 0.04 0.58 -0.18 -0.55 8.24 8.14 2br9A1 VAL 119 HA 0.12 0.04 0.43 -0.75 4.13 3.97 2br9A1 VAL 119 HB 0.01 0.01 0.06 -0.04 2.12 2.16 2br9A1 VAL 119 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2br9A1 VAL 119 HG23 0.01 0.07 -0.05 -0.04 0.95 0.94 2br9A1 PHE 120 H 0.07 0.55 -0.19 -0.55 8.34 8.22 2br9A1 PHE 120 HA -0.04 -0.01 0.40 -0.75 4.62 4.21 2br9A1 PHE 120 HB2 -0.18 0.06 0.12 -0.04 3.15 3.11 2br9A1 PHE 120 HB3 -0.55 0.11 0.15 -0.04 3.06 2.73 2br9A1 PHE 120 HD2 -0.15 0.00 -0.13 -0.04 7.28 6.96 2br9A1 PHE 120 HE2 0.07 0.00 -0.06 -0.04 7.38 7.35 2br9A1 PHE 120 HZ 0.06 0.03 -0.08 -0.04 7.32 7.29 2br9A1 TYR 121 H -0.05 0.58 -0.14 -0.55 8.29 8.13 2br9A1 TYR 121 HA 0.03 0.02 0.38 -0.75 4.56 4.23 2br9A1 TYR 121 HB2 -0.14 0.11 0.05 -0.04 3.06 3.03 2br9A1 TYR 121 HB3 -0.12 -0.05 0.01 -0.04 2.98 2.78 2br9A1 TYR 121 HD2 0.09 0.02 -0.13 -0.04 7.15 7.09 2br9A1 TYR 121 HE2 0.07 -0.04 -0.04 -0.04 6.85 6.80 2br9A1 TYR 122 H 0.13 0.61 -0.03 -0.55 8.29 8.45 2br9A1 TYR 122 HA -0.03 0.03 0.59 -0.75 4.56 4.39 2br9A1 TYR 122 HB2 -0.01 0.09 0.14 -0.04 3.06 3.24 2br9A1 TYR 122 HB3 -0.06 0.09 0.05 -0.04 2.98 3.01 2br9A1 TYR 122 HD2 -0.02 0.07 0.03 -0.04 7.15 7.18 2br9A1 TYR 122 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2br9A1 LYS 123 H 0.06 0.68 -0.13 -0.55 8.42 8.47 2br9A1 LYS 123 HA 0.05 0.01 0.49 -0.75 4.32 4.12 2br9A1 LYS 123 HB2 0.02 0.01 0.10 -0.04 1.87 1.97 2br9A1 LYS 123 HB3 -0.11 0.17 0.16 -0.04 1.79 1.96 2br9A1 LYS 123 HG2 -0.04 -0.03 -0.33 -0.04 1.46 1.02 2br9A1 LYS 123 HG3 0.10 -0.03 -0.01 -0.04 1.46 1.48 2br9A1 LYS 123 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 2br9A1 LYS 123 HD3 -0.14 -0.00 -0.05 -0.04 1.68 1.45 2br9A1 LYS 123 HE2 0.01 0.07 -0.28 -0.04 2.99 2.75 2br9A1 LYS 123 HE3 -0.01 -0.06 -0.15 -0.04 2.99 2.72 2br9A1 MET 124 H -0.10 0.50 -0.18 -0.55 8.47 8.15 2br9A1 MET 124 HA -0.05 -0.01 0.37 -0.75 4.52 4.08 2br9A1 MET 124 HB2 -0.14 0.11 0.14 -0.04 2.15 2.21 2br9A1 MET 124 HB3 0.02 0.12 0.14 -0.04 2.03 2.27 2br9A1 MET 124 HG2 0.03 -0.02 -0.10 -0.04 2.63 2.50 2br9A1 MET 124 HG3 0.21 -0.04 0.03 -0.04 2.56 2.72 2br9A1 MET 124 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 2br9A1 LYS 125 H -0.07 0.53 -0.23 -0.55 8.42 8.11 2br9A1 LYS 125 HA -0.08 -0.03 0.38 -0.75 4.32 3.84 2br9A1 LYS 125 HB2 -0.09 0.05 0.14 -0.04 1.87 1.92 2br9A1 LYS 125 HB3 -0.04 0.11 0.23 -0.04 1.79 2.04 2br9A1 LYS 125 HG2 0.07 0.01 -0.10 -0.04 1.46 1.40 2br9A1 LYS 125 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2br9A1 LYS 125 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 2br9A1 LYS 125 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 2br9A1 LYS 125 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2br9A1 LYS 125 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2br9A1 GLY 126 H -0.33 0.61 -0.16 -0.55 8.43 8.00 2br9A1 GLY 126 HA2 -0.77 -0.00 0.52 -0.51 4.01 3.25 2br9A1 GLY 126 HA3 -1.69 0.06 0.31 -0.51 4.01 2.18 2br9A1 ASP 127 H -0.34 0.68 -0.12 -0.55 8.40 8.08 2br9A1 ASP 127 HA -0.39 0.01 0.42 -0.75 4.63 3.91 2br9A1 ASP 127 HB2 -0.31 0.11 0.15 -0.04 2.71 2.63 2br9A1 ASP 127 HB3 -0.76 -0.07 -0.08 -0.04 2.70 1.75 2br9A1 TYR 128 H -0.18 0.69 -0.03 -0.55 8.29 8.22 2br9A1 TYR 128 HA -0.26 -0.00 0.61 -0.75 4.56 4.15 2br9A1 TYR 128 HB2 -0.25 0.10 0.13 -0.04 3.06 3.00 2br9A1 TYR 128 HB3 -0.17 -0.02 0.10 -0.04 2.98 2.84 2br9A1 TYR 128 HD2 -0.02 0.16 0.05 -0.04 7.15 7.30 2br9A1 TYR 128 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.84 2br9A1 HIS 129 H -0.18 0.62 -0.07 -0.55 8.41 8.24 2br9A1 HIS 129 HA -0.10 0.01 0.64 -0.75 4.63 4.42 2br9A1 HIS 129 HB2 -0.29 0.13 0.12 -0.04 3.26 3.18 2br9A1 HIS 129 HB3 -0.17 0.08 0.05 -0.04 3.20 3.12 2br9A1 HIS 129 HD2 -0.17 0.12 -0.08 -0.04 6.97 6.80 2br9A1 HIS 129 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 2br9A1 ARG 130 H -0.29 0.58 -0.19 -0.55 8.46 8.01 2br9A1 ARG 130 HA 0.05 0.01 0.52 -0.75 4.34 4.17 2br9A1 ARG 130 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 2br9A1 ARG 130 HB3 -0.30 0.17 0.24 -0.04 1.80 1.87 2br9A1 ARG 130 HG2 0.12 -0.00 -0.23 -0.04 1.67 1.51 2br9A1 ARG 130 HG3 0.24 -0.04 0.00 -0.04 1.67 1.83 2br9A1 ARG 130 HD2 0.24 -0.02 -0.13 -0.04 3.22 3.27 2br9A1 ARG 130 HD3 0.44 -0.05 -0.02 -0.04 3.22 3.55 2br9A1 TYR 131 H -0.39 0.46 -0.14 -0.55 8.29 7.67 2br9A1 TYR 131 HA -0.06 0.03 0.42 -0.75 4.56 4.19 2br9A1 TYR 131 HB2 -0.07 0.07 0.14 -0.04 3.06 3.17 2br9A1 TYR 131 HB3 -0.03 -0.06 0.04 -0.04 2.98 2.90 2br9A1 TYR 131 HD2 -0.35 -0.03 -0.07 -0.04 7.15 6.66 2br9A1 TYR 131 HE2 -0.59 -0.04 -0.09 -0.04 6.85 6.10 2br9A1 LEU 132 H -0.01 0.47 -0.21 -0.55 8.37 8.07 2br9A1 LEU 132 HA -0.34 -0.00 0.47 -0.75 4.35 3.73 2br9A1 LEU 132 HB2 -0.06 0.17 0.20 -0.04 1.64 1.91 2br9A1 LEU 132 HB3 -0.17 -0.07 0.00 -0.04 1.64 1.37 2br9A1 LEU 132 HG 0.01 0.10 0.07 -0.04 1.64 1.78 2br9A1 LEU 132 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 2br9A1 LEU 132 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 2br9A1 ALA 133 H -0.09 0.45 -0.30 -0.55 8.40 7.91 2br9A1 ALA 133 HA -0.18 -0.06 0.38 -0.75 4.34 3.73 2br9A1 ALA 133 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2br9A1 GLU 134 H -0.12 0.34 -0.35 -0.55 8.60 7.93 2br9A1 GLU 134 HA -0.04 0.04 0.31 -0.75 4.29 3.85 2br9A1 GLU 134 HB2 -0.10 0.14 0.11 -0.04 2.09 2.20 2br9A1 GLU 134 HB3 -0.17 -0.06 -0.02 -0.04 1.99 1.69 2br9A1 GLU 134 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 2br9A1 GLU 134 HG3 0.09 0.26 0.02 -0.04 2.34 2.67 2br9A1 PHE 135 H -0.55 0.23 -0.25 -0.55 8.34 7.21 2br9A1 PHE 135 HA -0.15 0.19 0.85 -0.75 4.62 4.75 2br9A1 PHE 135 HB2 -0.16 -0.07 0.10 -0.04 3.15 2.98 2br9A1 PHE 135 HB3 -1.49 -0.03 -0.03 -0.04 3.06 1.47 2br9A1 PHE 135 HD2 -0.27 -0.02 -0.08 -0.04 7.28 6.87 2br9A1 PHE 135 HE2 -0.07 -0.05 -0.10 -0.04 7.38 7.11 2br9A1 PHE 135 HZ -0.05 -0.09 -0.06 -0.04 7.32 7.09 2br9A1 ALA 136 H -0.41 0.21 -0.19 -0.55 8.40 7.46 2br9A1 ALA 136 HA -0.13 -0.03 0.34 -0.75 4.34 3.78 2br9A1 ALA 136 HB3 -0.23 -0.00 -0.09 -0.04 1.41 1.05 2br9A1 THR 137 H 0.01 0.09 0.19 -0.55 8.28 8.02 2br9A1 THR 137 HA 0.02 0.28 0.81 -0.75 4.39 4.74 2br9A1 THR 137 HB 0.04 -0.04 0.11 -0.04 4.32 4.38 2br9A1 THR 137 HG23 0.10 0.07 -0.10 -0.04 1.22 1.24 2br9A1 GLY 138 H 0.01 0.23 0.13 -0.55 8.43 8.26 2br9A1 GLY 138 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 2br9A1 GLY 138 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 2br9A1 ASN 139 H 0.00 0.17 0.21 -0.55 8.53 8.37 2br9A1 ASN 139 HA -0.01 0.07 0.35 -0.75 4.76 4.42 2br9A1 ASN 139 HB2 -0.00 0.03 0.15 -0.04 2.88 3.02 2br9A1 ASN 139 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 2br9A1 ASN 139 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.94 2br9A1 ASN 139 HD22 -0.00 0.02 -0.23 -0.04 7.74 7.48 2br9A1 ASP 140 H -0.01 0.24 -0.04 -0.55 8.40 8.05 2br9A1 ASP 140 HA -0.02 0.04 0.41 -0.75 4.63 4.30 2br9A1 ASP 140 HB2 -0.03 0.07 0.08 -0.04 2.71 2.78 2br9A1 ASP 140 HB3 -0.04 0.02 0.03 -0.04 2.70 2.68 2br9A1 ARG 141 H -0.03 0.37 -0.58 -0.55 8.46 7.67 2br9A1 ARG 141 HA -0.07 0.07 0.38 -0.75 4.34 3.97 2br9A1 ARG 141 HB2 -0.04 -0.09 -0.58 -0.04 1.90 1.15 2br9A1 ARG 141 HB3 -0.02 0.06 -0.15 -0.04 1.80 1.65 2br9A1 ARG 141 HG2 -0.03 -0.08 -0.13 -0.04 1.67 1.39 2br9A1 ARG 141 HG3 -0.06 0.18 0.05 -0.04 1.67 1.80 2br9A1 ARG 141 HD2 -0.01 0.23 0.00 -0.04 3.22 3.41 2br9A1 ARG 141 HD3 -0.02 -0.15 -0.05 -0.04 3.22 2.97 2br9A1 LYS 142 H -0.02 0.36 -0.14 -0.55 8.42 8.07 2br9A1 LYS 142 HA -0.01 0.07 0.42 -0.75 4.32 4.05 2br9A1 LYS 142 HB2 -0.01 0.01 0.06 -0.04 1.87 1.88 2br9A1 LYS 142 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 2br9A1 LYS 142 HG2 -0.01 -0.01 -0.31 -0.04 1.46 1.09 2br9A1 LYS 142 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 2br9A1 LYS 142 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2br9A1 LYS 142 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2br9A1 LYS 142 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2br9A1 LYS 142 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2br9A1 GLU 143 H -0.02 0.66 -0.12 -0.55 8.60 8.57 2br9A1 GLU 143 HA -0.03 -0.00 0.36 -0.75 4.29 3.86 2br9A1 ALA 144 H -0.03 0.56 -0.17 -0.55 8.40 8.21 2br9A1 ALA 144 HA -0.00 -0.03 0.36 -0.75 4.34 3.92 2br9A1 ALA 144 HB3 -0.03 0.07 0.09 -0.04 1.41 1.49 2br9A1 ALA 145 H 0.01 0.59 -0.28 -0.55 8.40 8.17 2br9A1 ALA 145 HA 0.27 -0.01 0.23 -0.75 4.34 4.08 2br9A1 ALA 145 HB3 0.07 0.03 0.03 -0.04 1.41 1.51 2br9A1 GLU 146 H -0.00 0.66 -0.07 -0.55 8.60 8.64 2br9A1 GLU 146 HA 0.02 -0.00 0.55 -0.75 4.29 4.10 2br9A1 ASN 147 H -0.17 0.65 -0.09 -0.55 8.53 8.38 2br9A1 ASN 147 HA -0.28 -0.01 0.43 -0.75 4.76 4.15 2br9A1 ASN 147 HB2 -0.65 0.12 0.13 -0.04 2.88 2.44 2br9A1 ASN 147 HB3 -1.36 -0.05 -0.05 -0.04 2.79 1.28 2br9A1 ASN 147 HD21 -0.09 -0.07 -0.05 -0.04 7.03 6.79 2br9A1 ASN 147 HD22 -0.15 -0.01 -0.10 -0.04 7.74 7.44 2br9A1 SER 148 H -0.25 0.73 -0.10 -0.55 8.46 8.29 2br9A1 SER 148 HA -0.49 -0.01 0.58 -0.75 4.49 3.81 2br9A1 SER 148 HB2 -0.22 -0.01 -0.08 -0.04 3.95 3.60 2br9A1 SER 148 HB3 -0.39 0.10 0.11 -0.04 3.93 3.71 2br9A1 LEU 149 H -0.20 0.70 -0.14 -0.55 8.37 8.19 2br9A1 LEU 149 HA -0.28 -0.03 0.34 -0.75 4.35 3.63 2br9A1 LEU 149 HB2 0.29 0.07 0.11 -0.04 1.64 2.07 2br9A1 LEU 149 HB3 0.03 0.09 0.19 -0.04 1.64 1.91 2br9A1 LEU 149 HG 0.09 -0.03 -0.25 -0.04 1.64 1.41 2br9A1 LEU 149 HD13 0.35 -0.02 -0.01 -0.04 0.93 1.21 2br9A1 LEU 149 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.96 2br9A1 VAL 150 H -0.14 0.70 -0.06 -0.55 8.24 8.19 2br9A1 VAL 150 HA -0.08 -0.02 0.45 -0.75 4.13 3.73 2br9A1 VAL 150 HB -0.14 0.11 0.17 -0.04 2.12 2.22 2br9A1 VAL 150 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.73 2br9A1 VAL 150 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 2br9A1 ALA 151 H -0.28 0.49 -0.37 -0.55 8.40 7.70 2br9A1 ALA 151 HA -0.07 -0.02 0.30 -0.75 4.34 3.79 2br9A1 ALA 151 HB3 -0.22 0.05 0.11 -0.04 1.41 1.30 2br9A1 TYR 152 H -0.49 0.75 0.02 -0.55 8.29 8.01 2br9A1 TYR 152 HA -0.42 -0.03 0.33 -0.75 4.56 3.69 2br9A1 TYR 152 HB2 -1.18 0.15 0.14 -0.04 3.06 2.13 2br9A1 TYR 152 HB3 -2.35 -0.06 -0.03 -0.04 2.98 0.50 2br9A1 TYR 152 HD2 -0.77 -0.02 -0.06 -0.04 7.15 6.27 2br9A1 TYR 152 HE2 -0.39 0.01 -0.06 -0.04 6.85 6.37 2br9A1 LYS 153 H -0.21 0.68 -0.21 -0.55 8.42 8.13 2br9A1 LYS 153 HA 0.08 0.01 0.58 -0.75 4.32 4.24 2br9A1 LYS 153 HB2 -0.03 0.15 0.13 -0.04 1.87 2.07 2br9A1 LYS 153 HB3 0.03 -0.07 0.01 -0.04 1.79 1.73 2br9A1 LYS 153 HG2 0.30 -0.06 -0.00 -0.04 1.46 1.66 2br9A1 LYS 153 HG3 0.15 0.17 0.02 -0.04 1.46 1.77 2br9A1 LYS 153 HD2 0.09 -0.00 -0.11 -0.04 1.69 1.62 2br9A1 LYS 153 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2br9A1 LYS 153 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.04 2br9A1 LYS 153 HE3 0.26 -0.01 -0.04 -0.04 2.99 3.16 2br9A1 ALA 154 H -0.18 0.54 -0.15 -0.55 8.40 8.06 2br9A1 ALA 154 HA -0.21 0.00 0.34 -0.75 4.34 3.72 2br9A1 ALA 154 HB3 -0.60 0.03 0.13 -0.04 1.41 0.93 2br9A1 ALA 155 H -0.14 0.65 -0.09 -0.55 8.40 8.28 2br9A1 ALA 155 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 2br9A1 ALA 155 HB3 0.06 0.01 -0.00 -0.04 1.41 1.43 2br9A1 SER 156 H -0.01 0.44 -0.45 -0.55 8.46 7.89 2br9A1 SER 156 HA 0.08 -0.03 0.31 -0.75 4.49 4.10 2br9A1 SER 156 HB2 0.15 0.12 0.18 -0.04 3.95 4.35 2br9A1 SER 156 HB3 0.16 -0.05 -0.00 -0.04 3.93 3.99 2br9A1 ASP 157 H -0.01 0.57 -0.13 -0.55 8.40 8.29 2br9A1 ASP 157 HA 0.01 0.01 0.41 -0.75 4.63 4.31 2br9A1 ASP 157 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 2br9A1 ASP 157 HB3 -0.06 0.14 0.20 -0.04 2.70 2.94 2br9A1 ILE 158 H -0.04 0.49 -0.13 -0.55 8.25 8.03 2br9A1 ILE 158 HA -0.01 0.04 0.29 -0.75 4.18 3.75 2br9A1 ILE 158 HB 0.01 0.09 0.07 -0.04 1.89 2.01 2br9A1 ILE 158 HG12 -0.00 -0.03 -0.02 -0.04 1.49 1.40 2br9A1 ILE 158 HG13 -0.06 0.09 0.05 -0.04 1.21 1.25 2br9A1 ILE 158 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.79 2br9A1 ILE 158 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 2br9A1 ALA 159 H 0.01 0.58 -0.21 -0.55 8.40 8.24 2br9A1 ALA 159 HA -0.01 -0.11 0.36 -0.75 4.34 3.83 2br9A1 ALA 159 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2br9A1 MET 160 H 0.02 0.57 -0.19 -0.55 8.47 8.33 2br9A1 MET 160 HA 0.03 0.04 0.37 -0.75 4.52 4.21 2br9A1 MET 160 HB2 0.02 0.10 0.11 -0.04 2.15 2.34 2br9A1 MET 160 HB3 0.02 -0.06 0.04 -0.04 2.03 1.99 2br9A1 MET 160 HG2 0.04 -0.06 -0.00 -0.04 2.63 2.57 2br9A1 MET 160 HG3 0.05 0.23 0.09 -0.04 2.56 2.89 2br9A1 MET 160 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 2br9A1 THR 161 H 0.01 0.29 -0.30 -0.55 8.28 7.73 2br9A1 THR 161 HA 0.01 0.16 0.82 -0.75 4.39 4.62 2br9A1 THR 161 HB 0.00 -0.07 0.07 -0.04 4.32 4.29 2br9A1 THR 161 HG23 0.01 0.04 -0.02 -0.04 1.22 1.20 2br9A1 GLU 162 H -0.00 0.38 -0.03 -0.55 8.60 8.41 2br9A1 GLU 162 HA -0.00 0.18 0.83 -0.75 4.29 4.55 2br9A1 GLU 162 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.96 2br9A1 GLU 162 HB3 -0.01 -0.18 0.09 -0.04 1.99 1.85 2br9A1 GLU 162 HG2 0.00 0.00 -0.23 -0.04 2.34 2.07 2br9A1 GLU 162 HG3 -0.00 0.20 0.09 -0.04 2.34 2.58 2br9A1 LEU 163 H -0.01 0.62 0.12 -0.55 8.37 8.55 2br9A1 LEU 163 HA -0.03 0.14 1.04 -0.75 4.35 4.75 2br9A1 LEU 163 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 2br9A1 LEU 163 HB3 -0.13 -0.08 0.09 -0.04 1.64 1.48 2br9A1 LEU 163 HG -0.10 0.01 -0.23 -0.04 1.64 1.28 2br9A1 LEU 163 HD13 -0.29 -0.04 -0.07 -0.04 0.93 0.49 2br9A1 LEU 163 HD23 -0.34 0.02 -0.13 -0.04 0.89 0.39 2br9A1 PRO 164 HA 0.04 0.25 0.60 -0.51 4.44 4.81 2br9A1 PRO 164 HB2 0.05 -0.09 0.04 -0.04 2.28 2.25 2br9A1 PRO 164 HB3 0.04 0.10 0.13 -0.04 2.02 2.25 2br9A1 PRO 164 HG2 0.13 -0.12 0.05 -0.04 2.03 2.04 2br9A1 PRO 164 HG3 0.09 0.12 0.10 -0.04 2.03 2.29 2br9A1 PRO 164 HD2 0.17 -0.05 0.26 -0.04 3.68 4.02 2br9A1 PRO 164 HD3 0.08 0.21 0.20 -0.04 3.65 4.09 2br9A1 PRO 165 HA 0.05 0.10 0.31 -0.51 4.44 4.39 2br9A1 PRO 165 HB2 0.01 0.01 -0.39 -0.04 2.28 1.87 2br9A1 PRO 165 HB3 0.02 0.04 -0.01 -0.04 2.02 2.04 2br9A1 PRO 165 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 2br9A1 PRO 165 HG3 0.01 0.08 0.01 -0.04 2.03 2.10 2br9A1 PRO 165 HD2 0.02 0.05 0.21 -0.04 3.68 3.93 2br9A1 PRO 165 HD3 0.02 0.23 0.18 -0.04 3.65 4.05 2br9A1 THR 166 H 0.04 0.09 -0.42 -0.55 8.28 7.43 2br9A1 THR 166 HA 0.01 0.19 0.68 -0.75 4.39 4.50 2br9A1 THR 166 HB -0.00 -0.10 -0.00 -0.04 4.32 4.17 2br9A1 THR 166 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2br9A1 HIS 167 H 0.15 0.58 -0.30 -0.55 8.41 8.29 2br9A1 HIS 167 HA 0.03 0.06 0.33 -0.75 4.63 4.29 2br9A1 HIS 167 HB2 0.03 0.19 0.15 -0.04 3.26 3.59 2br9A1 HIS 167 HB3 0.03 -0.12 0.09 -0.04 3.20 3.16 2br9A1 HIS 167 HD2 0.02 0.10 0.08 -0.04 6.97 7.13 2br9A1 HIS 167 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2br9A1 PRO 168 HA 0.04 0.13 0.28 -0.51 4.44 4.38 2br9A1 PRO 168 HB2 0.04 0.05 -0.12 -0.04 2.28 2.21 2br9A1 PRO 168 HB3 -0.01 0.02 -0.04 -0.04 2.02 1.95 2br9A1 PRO 168 HG2 -0.11 -0.00 0.05 -0.04 2.03 1.93 2br9A1 PRO 168 HG3 -0.12 0.02 0.08 -0.04 2.03 1.97 2br9A1 PRO 168 HD2 -0.99 0.05 0.23 -0.04 3.68 2.93 2br9A1 PRO 168 HD3 -0.22 0.19 0.21 -0.04 3.65 3.79 2br9A1 ILE 169 H 0.62 0.09 -0.26 -0.55 8.25 8.15 2br9A1 ILE 169 HA 0.16 0.13 0.56 -0.75 4.18 4.27 2br9A1 ILE 169 HB 0.13 -0.03 0.01 -0.04 1.89 1.96 2br9A1 ILE 169 HG12 0.34 0.05 -0.03 -0.04 1.49 1.81 2br9A1 ILE 169 HG13 0.38 -0.07 0.00 -0.04 1.21 1.48 2br9A1 ILE 169 HG23 0.12 0.03 -0.18 -0.04 0.93 0.86 2br9A1 ILE 169 HD13 0.18 0.01 -0.02 -0.04 0.88 1.02 2br9A1 ARG 170 H 0.21 0.04 -0.23 -0.55 8.46 7.93 2br9A1 ARG 170 HA 0.07 0.05 0.51 -0.75 4.34 4.22 2br9A1 ARG 170 HB2 0.05 -0.06 0.01 -0.04 1.90 1.86 2br9A1 ARG 170 HB3 0.12 0.14 0.01 -0.04 1.80 2.02 2br9A1 ARG 170 HG2 0.07 0.04 -0.30 -0.04 1.67 1.44 2br9A1 ARG 170 HG3 0.06 -0.08 -0.05 -0.04 1.67 1.56 2br9A1 ARG 170 HD2 0.03 0.10 -0.23 -0.04 3.22 3.08 2br9A1 ARG 170 HD3 0.06 0.14 -0.40 -0.04 3.22 2.98 2br9A1 LEU 171 H 0.10 0.61 -0.15 -0.55 8.37 8.39 2br9A1 LEU 171 HA 0.07 0.10 0.51 -0.75 4.35 4.27 2br9A1 LEU 171 HB2 0.06 -0.05 -0.00 -0.04 1.64 1.60 2br9A1 LEU 171 HB3 0.05 -0.05 -0.13 -0.04 1.64 1.47 2br9A1 LEU 171 HG 0.05 0.12 -0.14 -0.04 1.64 1.63 2br9A1 LEU 171 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2br9A1 LEU 171 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2br9A1 GLY 172 H 0.08 0.62 -0.17 -0.55 8.43 8.41 2br9A1 GLY 172 HA2 0.05 -0.01 0.45 -0.51 4.01 4.00 2br9A1 GLY 172 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 2br9A1 LEU 173 H 0.06 0.53 -0.31 -0.55 8.37 8.11 2br9A1 LEU 173 HA 0.03 -0.02 0.35 -0.75 4.35 3.96 2br9A1 LEU 173 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 2br9A1 LEU 173 HB3 0.07 0.16 0.18 -0.04 1.64 2.01 2br9A1 LEU 173 HG 0.12 0.02 -0.28 -0.04 1.64 1.45 2br9A1 LEU 173 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2br9A1 LEU 173 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 2br9A1 ALA 174 H 0.08 0.58 -0.16 -0.55 8.40 8.36 2br9A1 ALA 174 HA 0.14 -0.02 0.25 -0.75 4.34 3.96 2br9A1 ALA 174 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 2br9A1 LEU 175 H 0.08 0.57 -0.22 -0.55 8.37 8.25 2br9A1 LEU 175 HA 0.11 0.00 0.37 -0.75 4.35 4.07 2br9A1 LEU 175 HB2 0.06 0.03 0.07 -0.04 1.64 1.76 2br9A1 LEU 175 HB3 0.06 0.11 0.17 -0.04 1.64 1.94 2br9A1 LEU 175 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 2br9A1 LEU 175 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2br9A1 LEU 175 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 2br9A1 ASN 176 H 0.04 0.68 -0.09 -0.55 8.53 8.61 2br9A1 ASN 176 HA 0.08 -0.00 0.41 -0.75 4.76 4.50 2br9A1 ASN 176 HB2 -0.02 0.12 0.15 -0.04 2.88 3.10 2br9A1 ASN 176 HB3 0.03 -0.05 0.00 -0.04 2.79 2.73 2br9A1 ASN 176 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.95 2br9A1 ASN 176 HD22 0.05 -0.01 -0.05 -0.04 7.74 7.69 2br9A1 PHE 177 H -0.03 0.67 -0.13 -0.55 8.34 8.29 2br9A1 PHE 177 HA -0.72 -0.01 0.43 -0.75 4.62 3.57 2br9A1 PHE 177 HB2 -0.45 0.11 0.07 -0.04 3.15 2.83 2br9A1 PHE 177 HB3 -0.09 0.07 0.04 -0.04 3.06 3.03 2br9A1 PHE 177 HD2 -0.11 -0.03 -0.01 -0.04 7.28 7.09 2br9A1 PHE 177 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.19 2br9A1 PHE 177 HZ 0.08 0.01 -0.09 -0.04 7.32 7.29 2br9A1 SER 178 H 0.16 0.62 -0.17 -0.55 8.46 8.53 2br9A1 SER 178 HA 0.21 -0.02 0.52 -0.75 4.49 4.45 2br9A1 SER 178 HB2 0.34 0.05 0.15 -0.04 3.95 4.45 2br9A1 SER 178 HB3 0.18 0.01 0.13 -0.04 3.93 4.22 2br9A1 VAL 179 H 0.25 0.54 -0.14 -0.55 8.24 8.35 2br9A1 VAL 179 HA 0.36 -0.01 0.42 -0.75 4.13 4.14 2br9A1 VAL 179 HB 0.20 0.09 0.13 -0.04 2.12 2.50 2br9A1 VAL 179 HG13 0.24 -0.02 -0.09 -0.04 0.97 1.06 2br9A1 VAL 179 HG23 0.30 0.04 0.02 -0.04 0.95 1.27 2br9A1 PHE 180 H 0.26 0.68 -0.16 -0.55 8.34 8.57 2br9A1 PHE 180 HA 0.08 -0.01 0.50 -0.75 4.62 4.43 2br9A1 PHE 180 HB2 0.14 0.03 0.09 -0.04 3.15 3.38 2br9A1 PHE 180 HB3 0.04 0.18 0.20 -0.04 3.06 3.44 2br9A1 PHE 180 HD2 0.00 0.03 -0.03 -0.04 7.28 7.24 2br9A1 PHE 180 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 2br9A1 PHE 180 HZ -0.04 0.20 0.03 -0.04 7.32 7.48 2br9A1 TYR 181 H 0.15 0.61 -0.11 -0.55 8.29 8.39 2br9A1 TYR 181 HA -0.29 -0.02 0.35 -0.75 4.56 3.85 2br9A1 TYR 181 HB2 -0.11 0.16 0.12 -0.04 3.06 3.19 2br9A1 TYR 181 HB3 -0.17 -0.02 -0.08 -0.04 2.98 2.68 2br9A1 TYR 181 HD2 -0.20 0.03 -0.07 -0.04 7.15 6.87 2br9A1 TYR 181 HE2 -0.49 -0.00 -0.06 -0.04 6.85 6.25 2br9A1 TYR 182 H 0.02 0.50 -0.29 -0.55 8.29 7.97 2br9A1 TYR 182 HA -0.34 -0.08 0.26 -0.75 4.56 3.65 2br9A1 TYR 182 HB2 -1.04 0.01 0.04 -0.04 3.06 2.03 2br9A1 TYR 182 HB3 -0.31 0.06 0.13 -0.04 2.98 2.82 2br9A1 TYR 182 HD2 -0.62 -0.02 -0.12 -0.04 7.15 6.35 2br9A1 TYR 182 HE2 -0.22 0.02 -0.02 -0.04 6.85 6.59 2br9A1 GLU 183 H 0.06 0.71 0.06 -0.55 8.60 8.89 2br9A1 GLU 183 HA 0.02 0.08 0.25 -0.75 4.29 3.90 2br9A1 GLU 183 HB2 0.13 0.06 0.05 -0.04 2.09 2.28 2br9A1 GLU 183 HB3 0.11 0.00 -0.03 -0.04 1.99 2.04 2br9A1 GLU 183 HG2 0.29 -0.01 -0.05 -0.04 2.34 2.53 2br9A1 GLU 183 HG3 0.29 -0.00 0.04 -0.04 2.34 2.63 2br9A1 ILE 184 H -0.17 0.46 0.09 -0.55 8.25 8.08 2br9A1 ILE 184 HA -0.10 0.23 0.92 -0.75 4.18 4.48 2br9A1 ILE 184 HB -0.73 0.04 0.09 -0.04 1.89 1.25 2br9A1 ILE 184 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 2br9A1 ILE 184 HG13 0.25 -0.05 0.00 -0.04 1.21 1.37 2br9A1 ILE 184 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2br9A1 ILE 184 HD13 0.04 0.04 -0.26 -0.04 0.88 0.65 2br9A1 LEU 185 H -0.43 0.36 0.05 -0.55 8.37 7.80 2br9A1 LEU 185 HA -0.20 0.15 0.66 -0.75 4.35 4.21 2br9A1 LEU 185 HB2 -0.18 0.02 0.11 -0.04 1.64 1.55 2br9A1 LEU 185 HB3 -0.10 -0.04 0.10 -0.04 1.64 1.57 2br9A1 LEU 185 HG -1.18 0.01 -0.13 -0.04 1.64 0.30 2br9A1 LEU 185 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 2br9A1 LEU 185 HD23 -0.16 0.02 -0.17 -0.04 0.89 0.54 2br9A1 ASN 186 H -0.21 0.09 -0.59 -0.55 8.53 7.27 2br9A1 ASN 186 HA -0.29 0.18 0.29 -0.75 4.76 4.19 2br9A1 ASN 186 HB2 -0.13 0.04 -0.21 -0.04 2.88 2.54 2br9A1 ASN 186 HB3 -0.12 0.13 -0.19 -0.04 2.79 2.58 2br9A1 ASN 186 HD21 -0.09 -0.06 0.07 -0.04 7.03 6.90 2br9A1 ASN 186 HD22 -0.09 0.00 0.05 -0.04 7.74 7.66 2br9A1 SER 187 H -0.23 0.65 -0.05 -0.55 8.46 8.28 2br9A1 SER 187 HA -0.16 0.24 1.03 -0.75 4.49 4.85 2br9A1 SER 187 HB2 -0.01 0.00 0.04 -0.04 3.95 3.93 2br9A1 SER 187 HB3 -0.14 0.00 0.11 -0.04 3.93 3.85 2br9A1 PRO 188 HA -0.17 0.04 0.39 -0.51 4.44 4.19 2br9A1 PRO 188 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.26 2br9A1 PRO 188 HB3 -0.08 0.09 0.09 -0.04 2.02 2.08 2br9A1 PRO 188 HG2 -0.12 -0.05 0.08 -0.04 2.03 1.91 2br9A1 PRO 188 HG3 -0.17 0.11 0.05 -0.04 2.03 1.98 2br9A1 PRO 188 HD2 -0.21 0.26 0.11 -0.04 3.68 3.79 2br9A1 PRO 188 HD3 -0.43 0.18 -0.13 -0.04 3.65 3.22 2br9A1 ASP 189 H -0.12 0.18 -0.17 -0.55 8.40 7.75 2br9A1 ASP 189 HA -0.06 0.11 0.45 -0.75 4.63 4.38 2br9A1 ARG 190 H -0.21 0.17 -0.19 -0.55 8.46 7.68 2br9A1 ARG 190 HA -0.30 0.05 0.37 -0.75 4.34 3.70 2br9A1 ARG 190 HB2 -0.53 0.12 0.10 -0.04 1.90 1.54 2br9A1 ARG 190 HB3 -1.28 0.00 0.01 -0.04 1.80 0.49 2br9A1 ARG 190 HG2 -0.32 -0.00 0.00 -0.04 1.67 1.31 2br9A1 ARG 190 HG3 -0.23 -0.05 0.01 -0.04 1.67 1.36 2br9A1 ARG 190 HD2 -0.44 0.00 -0.01 -0.04 3.22 2.73 2br9A1 ARG 190 HD3 -0.15 0.00 -0.01 -0.04 3.22 3.02 2br9A1 ALA 191 H -0.21 0.51 -0.20 -0.55 8.40 7.94 2br9A1 ALA 191 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 2br9A1 ALA 191 HB3 -0.39 0.01 0.01 -0.04 1.41 1.01 2br9A1 CYS 192 H -0.04 0.73 -0.09 -0.55 8.50 8.56 2br9A1 CYS 192 HA 0.30 -0.00 0.45 -0.75 4.58 4.57 2br9A1 CYS 192 HB2 0.05 0.10 0.13 -0.04 2.97 3.20 2br9A1 CYS 192 HB3 0.10 -0.06 0.01 -0.04 2.97 2.98 2br9A1 ARG 193 H -0.05 0.53 -0.22 -0.55 8.46 8.16 2br9A1 ARG 193 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2br9A1 LEU 194 H -0.08 0.58 -0.11 -0.55 8.37 8.22 2br9A1 LEU 194 HA -0.03 0.02 0.46 -0.75 4.35 4.04 2br9A1 LEU 194 HB2 -0.17 0.02 0.08 -0.04 1.64 1.53 2br9A1 LEU 194 HB3 -0.02 0.09 0.14 -0.04 1.64 1.81 2br9A1 LEU 194 HG 0.03 0.03 -0.14 -0.04 1.64 1.51 2br9A1 LEU 194 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2br9A1 LEU 194 HD23 -0.26 -0.01 -0.16 -0.04 0.89 0.42 2br9A1 ALA 195 H 0.11 0.58 -0.10 -0.55 8.40 8.44 2br9A1 ALA 195 HA 0.12 -0.01 0.29 -0.75 4.34 3.98 2br9A1 ALA 195 HB3 0.19 0.02 0.11 -0.04 1.41 1.68 2br9A1 LYS 196 H 0.07 0.75 -0.11 -0.55 8.42 8.57 2br9A1 LYS 196 HA 0.04 -0.02 0.37 -0.75 4.32 3.95 2br9A1 LYS 196 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2br9A1 LYS 196 HB3 0.03 0.09 0.14 -0.04 1.79 2.01 2br9A1 LYS 196 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 2br9A1 LYS 196 HG3 0.04 -0.04 -0.15 -0.04 1.46 1.27 2br9A1 LYS 196 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.61 2br9A1 LYS 196 HD3 -0.07 0.03 0.01 -0.04 1.68 1.61 2br9A1 LYS 196 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2br9A1 LYS 196 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2br9A1 ALA 197 H 0.05 0.60 -0.23 -0.55 8.40 8.27 2br9A1 ALA 197 HA 0.05 -0.03 0.32 -0.75 4.34 3.93 2br9A1 ALA 197 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2br9A1 ALA 198 H 0.08 0.66 -0.08 -0.55 8.40 8.52 2br9A1 ALA 198 HA 0.06 0.01 0.41 -0.75 4.34 4.06 2br9A1 ALA 198 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 2br9A1 PHE 199 H 0.22 0.61 -0.12 -0.55 8.34 8.50 2br9A1 PHE 199 HA 0.01 -0.02 0.54 -0.75 4.62 4.40 2br9A1 PHE 199 HB2 0.01 0.03 0.11 -0.04 3.15 3.25 2br9A1 PHE 199 HB3 0.01 0.14 0.18 -0.04 3.06 3.34 2br9A1 PHE 199 HD2 -0.00 0.04 -0.09 -0.04 7.28 7.18 2br9A1 PHE 199 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2br9A1 PHE 199 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2br9A1 ASP 200 H 0.22 0.72 -0.03 -0.55 8.40 8.77 2br9A1 ASP 200 HA 0.12 -0.04 0.33 -0.75 4.63 4.29 2br9A1 ASP 200 HB2 0.09 0.16 0.15 -0.04 2.71 3.07 2br9A1 ASP 200 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.66 2br9A1 ASP 201 H 0.04 0.52 -0.29 -0.55 8.40 8.13 2br9A1 ASP 201 HA 0.01 0.00 0.39 -0.75 4.63 4.28 2br9A1 ASP 201 HB2 0.03 0.13 0.14 -0.04 2.71 2.96 2br9A1 ASP 201 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.58 2br9A1 ALA 202 H -0.04 0.51 -0.21 -0.55 8.40 8.11 2br9A1 ALA 202 HA -0.04 -0.06 0.30 -0.75 4.34 3.79 2br9A1 ALA 202 HB3 -0.12 0.06 0.02 -0.04 1.41 1.32 2br9A1 ILE 203 H -0.20 0.63 -0.09 -0.55 8.25 8.05 2br9A1 ILE 203 HA -0.14 -0.04 0.33 -0.75 4.18 3.58 2br9A1 ILE 203 HB -0.06 0.14 0.13 -0.04 1.89 2.06 2br9A1 ILE 203 HG12 -0.68 0.23 0.02 -0.04 1.49 1.02 2br9A1 ILE 203 HG13 -0.09 -0.04 -0.04 -0.04 1.21 1.00 2br9A1 ILE 203 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2br9A1 ILE 203 HD13 -0.28 -0.03 -0.02 -0.04 0.88 0.52 2br9A1 ALA 204 H -0.03 0.43 -0.42 -0.55 8.40 7.83 2br9A1 ALA 204 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 2br9A1 ALA 204 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2br9A1 GLU 205 H -0.03 0.47 -0.63 -0.55 8.60 7.86 2br9A1 GLU 205 HA -0.01 0.13 0.88 -0.75 4.29 4.53 2br9A1 GLU 205 HB2 -0.01 0.15 0.08 -0.04 2.09 2.27 2br9A1 GLU 205 HB3 -0.00 -0.15 0.20 -0.04 1.99 1.99 2br9A1 GLU 205 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.30 2br9A1 GLU 205 HG3 -0.00 0.04 -0.28 -0.04 2.34 2.06 2br9A1 LEU 206 H -0.03 0.35 -0.09 -0.55 8.37 8.06 2br9A1 LEU 206 HA -0.04 0.09 0.36 -0.75 4.35 4.01 2br9A1 LEU 206 HB2 -0.03 0.04 0.13 -0.04 1.64 1.73 2br9A1 LEU 206 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.54 2br9A1 LEU 206 HG -0.07 0.21 0.12 -0.04 1.64 1.87 2br9A1 LEU 206 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 2br9A1 LEU 206 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.70 2br9A1 ASP 207 H -0.02 0.11 -0.30 -0.55 8.40 7.64 2br9A1 ASP 207 HA -0.03 0.07 0.45 -0.75 4.63 4.37 2br9A1 ASP 207 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 2br9A1 ASP 207 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.72 2br9A1 THR 208 H -0.01 0.56 -0.44 -0.55 8.28 7.85 2br9A1 THR 208 HA 0.01 0.16 0.80 -0.75 4.39 4.61 2br9A1 THR 208 HB 0.03 -0.09 0.13 -0.04 4.32 4.35 2br9A1 THR 208 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2br9A1 LEU 209 H -0.01 0.50 -0.13 -0.55 8.37 8.17 2br9A1 LEU 209 HA 0.01 -0.05 0.37 -0.75 4.35 3.93 2br9A1 LEU 209 HB2 -0.03 0.09 0.10 -0.04 1.64 1.77 2br9A1 LEU 209 HB3 0.03 -0.11 -0.04 -0.04 1.64 1.49 2br9A1 LEU 209 HG -0.01 0.05 0.14 -0.04 1.64 1.78 2br9A1 LEU 209 HD13 -0.03 0.00 0.04 -0.04 0.93 0.91 2br9A1 LEU 209 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 2br9A1 SER 210 H 0.03 0.06 0.14 -0.55 8.46 8.13 2br9A1 SER 210 HA 0.03 0.30 0.86 -0.75 4.49 4.92 2br9A1 SER 210 HB2 0.00 0.19 0.07 -0.04 3.95 4.17 2br9A1 SER 210 HB3 -0.03 -0.04 0.13 -0.04 3.93 3.95 2br9A1 GLU 211 H 0.05 0.27 0.17 -0.55 8.60 8.55 2br9A1 GLU 211 HA 0.29 0.10 0.51 -0.75 4.29 4.44 2br9A1 GLU 211 HB2 0.10 0.04 0.08 -0.04 2.09 2.28 2br9A1 GLU 211 HB3 0.05 0.08 0.15 -0.04 1.99 2.23 2br9A1 GLU 211 HG2 0.05 -0.06 0.04 -0.04 2.34 2.32 2br9A1 GLU 211 HG3 0.04 0.07 0.04 -0.04 2.34 2.44 2br9A1 GLU 212 H 0.04 0.07 -0.23 -0.55 8.60 7.94 2br9A1 GLU 212 HA 0.00 0.13 0.31 -0.75 4.29 3.98 2br9A1 GLU 212 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.04 2br9A1 GLU 212 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 2br9A1 GLU 212 HG2 0.02 -0.06 0.07 -0.04 2.34 2.32 2br9A1 GLU 212 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2br9A1 SER 213 H 0.03 0.34 -0.32 -0.55 8.46 7.96 2br9A1 SER 213 HA -0.10 0.22 0.96 -0.75 4.49 4.81 2br9A1 SER 213 HB2 -0.10 -0.05 0.16 -0.04 3.95 3.93 2br9A1 SER 213 HB3 -0.09 0.05 -0.14 -0.04 3.93 3.71 2br9A1 TYR 214 H 0.08 0.40 0.09 -0.55 8.29 8.31 2br9A1 TYR 214 HA -0.04 0.04 0.37 -0.75 4.56 4.18 2br9A1 TYR 214 HB2 -0.02 0.03 0.06 -0.04 3.06 3.09 2br9A1 TYR 214 HB3 -0.03 0.08 0.03 -0.04 2.98 3.03 2br9A1 TYR 214 HD2 -0.02 0.05 -0.04 -0.04 7.15 7.10 2br9A1 TYR 214 HE2 -0.01 0.03 0.03 -0.04 6.85 6.86 2br9A1 LYS 215 H -0.62 0.14 -0.23 -0.55 8.42 7.15 2br9A1 LYS 215 HA -0.07 0.13 0.62 -0.75 4.32 4.24 2br9A1 LYS 215 HB2 -0.26 0.00 0.06 -0.04 1.87 1.63 2br9A1 LYS 215 HB3 -0.12 0.04 0.02 -0.04 1.79 1.69 2br9A1 ASP 216 H -0.12 0.11 -0.17 -0.55 8.40 7.68 2br9A1 ASP 216 HA -0.03 0.08 0.49 -0.75 4.63 4.41 2br9A1 ASP 216 HB2 -0.04 0.08 0.18 -0.04 2.71 2.88 2br9A1 ASP 216 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.71 2br9A1 SER 217 H -0.02 0.57 -0.02 -0.55 8.46 8.44 2br9A1 SER 217 HA 0.01 0.01 0.45 -0.75 4.49 4.21 2br9A1 SER 217 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 2br9A1 SER 217 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2br9A1 THR 218 H 0.02 0.48 -0.21 -0.55 8.28 8.03 2br9A1 THR 218 HA 0.01 0.03 0.36 -0.75 4.39 4.04 2br9A1 THR 218 HB 0.03 0.08 0.20 -0.04 4.32 4.58 2br9A1 THR 218 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 2br9A1 LEU 219 H 0.00 0.51 -0.17 -0.55 8.37 8.17 2br9A1 LEU 219 HA 0.01 0.03 0.37 -0.75 4.35 4.00 2br9A1 LEU 219 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 2br9A1 LEU 219 HB3 0.00 0.11 0.18 -0.04 1.64 1.89 2br9A1 LEU 219 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 2br9A1 LEU 219 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2br9A1 LEU 219 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2br9A1 ILE 220 H 0.02 0.47 -0.24 -0.55 8.25 7.95 2br9A1 ILE 220 HA 0.03 0.00 0.38 -0.75 4.18 3.84 2br9A1 ILE 220 HB 0.03 0.08 0.09 -0.04 1.89 2.04 2br9A1 ILE 220 HG12 0.02 0.00 0.10 -0.04 1.49 1.57 2br9A1 ILE 220 HG13 0.04 0.00 0.00 -0.04 1.21 1.21 2br9A1 ILE 220 HG23 0.05 -0.04 -0.32 -0.04 0.93 0.59 2br9A1 ILE 220 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2br9A1 MET 221 H 0.03 0.66 -0.11 -0.55 8.47 8.50 2br9A1 MET 221 HA 0.14 -0.00 0.45 -0.75 4.52 4.35 2br9A1 MET 221 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 2br9A1 MET 221 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.91 2br9A1 MET 221 HG2 -0.12 0.00 0.04 -0.04 2.63 2.51 2br9A1 MET 221 HG3 -0.04 0.00 0.05 -0.04 2.56 2.54 2br9A1 MET 221 HE3 -0.63 -0.01 -0.05 -0.04 2.10 1.38 2br9A1 GLN 222 H 0.06 0.62 -0.16 -0.55 8.47 8.43 2br9A1 GLN 222 HA 0.08 -0.00 0.54 -0.75 4.36 4.22 2br9A1 GLN 222 HB2 0.04 0.03 0.13 -0.04 2.15 2.30 2br9A1 GLN 222 HB3 0.02 0.15 0.18 -0.04 2.02 2.33 2br9A1 GLN 222 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 2br9A1 GLN 222 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.21 2br9A1 GLN 222 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.93 2br9A1 GLN 222 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61 2br9A1 LEU 223 H 0.02 0.46 -0.17 -0.55 8.37 8.13 2br9A1 LEU 223 HA -0.05 0.01 0.39 -0.75 4.35 3.95 2br9A1 LEU 223 HB2 0.01 0.15 0.19 -0.04 1.64 1.95 2br9A1 LEU 223 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 2br9A1 LEU 223 HG 0.00 0.23 0.03 -0.04 1.64 1.87 2br9A1 LEU 223 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2br9A1 LEU 223 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 2br9A1 LEU 224 H 0.04 0.62 -0.03 -0.55 8.37 8.46 2br9A1 LEU 224 HA -0.07 -0.01 0.49 -0.75 4.35 4.01 2br9A1 LEU 224 HB2 0.22 0.16 0.20 -0.04 1.64 2.18 2br9A1 LEU 224 HB3 0.11 -0.01 0.01 -0.04 1.64 1.71 2br9A1 LEU 224 HG 0.07 0.10 0.05 -0.04 1.64 1.81 2br9A1 LEU 224 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.97 2br9A1 LEU 224 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.90 2br9A1 ARG 225 H 0.00 0.52 -0.19 -0.55 8.46 8.24 2br9A1 ARG 225 HA -0.30 0.01 0.31 -0.75 4.34 3.60 2br9A1 ARG 225 HB2 -0.20 0.01 0.09 -0.04 1.90 1.76 2br9A1 ARG 225 HB3 -0.04 0.11 0.18 -0.04 1.80 2.01 2br9A1 ARG 225 HG2 -0.12 -0.00 -0.26 -0.04 1.67 1.25 2br9A1 ARG 225 HG3 -0.24 -0.04 0.01 -0.04 1.67 1.37 2br9A1 ARG 225 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 2br9A1 ARG 225 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2br9A1 ASP 226 H -0.12 0.63 -0.10 -0.55 8.40 8.27 2br9A1 ASP 226 HA -0.15 -0.00 0.42 -0.75 4.63 4.15 2br9A1 ASP 226 HB2 -0.14 0.10 0.20 -0.04 2.71 2.83 2br9A1 ASP 226 HB3 -0.14 -0.05 -0.00 -0.04 2.70 2.46 2br9A1 ASN 227 H -0.34 0.66 -0.06 -0.55 8.53 8.24 2br9A1 ASN 227 HA -0.82 0.00 0.49 -0.75 4.76 3.68 2br9A1 ASN 227 HB2 -0.68 0.13 0.17 -0.04 2.88 2.46 2br9A1 ASN 227 HB3 -2.34 -0.05 -0.06 -0.04 2.79 0.31 2br9A1 ASN 227 HD21 -0.08 -0.05 -0.03 -0.04 7.03 6.83 2br9A1 ASN 227 HD22 -0.21 -0.00 -0.01 -0.04 7.74 7.48 2br9A1 LEU 228 H -0.42 0.65 -0.10 -0.55 8.37 7.95 2br9A1 LEU 228 HA -0.12 -0.03 0.42 -0.75 4.35 3.87 2br9A1 LEU 228 HB2 -0.22 0.13 0.13 -0.04 1.64 1.64 2br9A1 LEU 228 HB3 -0.11 -0.05 -0.04 -0.04 1.64 1.40 2br9A1 LEU 228 HG -0.11 0.06 0.03 -0.04 1.64 1.58 2br9A1 LEU 228 HD13 -0.16 -0.03 -0.21 -0.04 0.93 0.48 2br9A1 LEU 228 HD23 0.10 -0.00 0.06 -0.04 0.89 1.01 2br9A1 THR 229 H -0.24 0.54 -0.26 -0.55 8.28 7.77 2br9A1 THR 229 HA -0.09 -0.01 0.45 -0.75 4.39 3.98 2br9A1 THR 229 HB -0.15 0.15 0.19 -0.04 4.32 4.47 2br9A1 THR 229 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.01 2br9A1 LEU 230 H -0.30 0.53 -0.04 -0.55 8.37 8.01 2br9A1 LEU 230 HA -0.07 -0.02 0.42 -0.75 4.35 3.92 2br9A1 LEU 230 HB2 -0.24 -0.02 0.13 -0.04 1.64 1.47 2br9A1 LEU 230 HB3 -0.61 0.14 0.22 -0.04 1.64 1.34 2br9A1 LEU 230 HG 0.05 0.01 -0.14 -0.04 1.64 1.52 2br9A1 LEU 230 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2br9A1 LEU 230 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 2br9A1 TRP 231 H -0.28 0.64 -0.12 -0.55 7.97 7.66 2br9A1 TRP 231 HA -0.05 0.04 0.32 -0.75 4.62 4.17 2br9A1 TRP 231 HB2 -0.09 0.03 0.02 -0.04 3.23 3.15 2br9A1 TRP 231 HB3 0.00 -0.09 0.05 -0.04 3.23 3.15 2br9A1 TRP 231 HD1 -0.48 0.02 -0.17 -0.04 7.22 6.54 2br9A1 TRP 231 HE1 -0.77 -0.02 -0.05 -0.04 10.20 9.32 2br9A1 TRP 231 HE3 -0.07 -0.00 -0.19 -0.04 7.59 7.28 2br9A1 TRP 231 HZ2 -0.17 -0.02 -0.06 -0.04 7.44 7.15 2br9A1 TRP 231 HZ3 -0.02 0.04 -0.21 -0.04 7.13 6.90 2br9A1 TRP 231 HH2 -0.01 -0.05 -0.27 -0.04 7.19 6.82 2br9A1 THR 232 H 0.07 0.40 -0.44 -0.55 8.28 7.77 2br9A1 THR 232 HA 0.09 0.16 0.74 -0.75 4.39 4.63 2br9A1 THR 232 HB 0.04 -0.09 0.03 -0.04 4.32 4.27 2br9A1 THR 232 HG23 0.10 0.02 -0.09 -0.04 1.22 1.20