============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 9 0.840 28.238 22.190 -2.495 -99.200 -91.000 PHE 10 1.000 19.895 26.821 -0.865 -99.200 -91.000 HIS 20 0.900 -4.724 23.733 6.181 -99.200 -91.000 TRP 38 1.040 15.198 23.342 2.419 -99.200 -91.000 TRP6 38 1.020 15.961 22.556 0.325 -99.200 -91.000 TYR 40 0.840 20.023 25.957 4.153 -99.200 -91.000 TYR 82 0.840 33.754 18.335 3.181 -99.200 -91.000 TYR 89 0.840 33.634 27.912 13.528 -99.200 -91.000 HIS 94 0.900 14.986 26.203 14.641 -99.200 -91.000 HIS 96 0.900 11.670 24.405 17.239 -99.200 -91.000 PHE 97 1.000 11.000 17.001 14.422 -99.200 -91.000 HIS 99 0.900 15.317 23.624 11.417 -99.200 -91.000 PHE 106 1.000 28.172 17.009 12.322 -99.200 -91.000 TYR 118 0.840 23.702 24.969 26.236 -99.200 -91.000 HIS 123 0.900 16.455 24.231 32.453 -99.200 -91.000 TYR 127 0.840 14.082 23.261 22.338 -99.200 -91.000 HIS 135 0.900 28.715 15.204 28.923 -99.200 -91.000 TYR 138 0.840 26.034 21.947 22.889 -99.200 -91.000 TYR 145 0.840 30.305 34.601 16.497 -99.200 -91.000 TYR 155 0.840 18.737 36.340 19.422 -99.200 -91.000 HIS 159 0.900 10.130 28.152 14.430 -99.200 -91.000 HIS 163 0.900 15.148 30.828 13.529 -99.200 -91.000 PHE 167 1.000 23.591 39.614 4.274 -99.200 -91.000 TYR 184 0.840 7.450 26.872 9.728 -99.200 -91.000 PHE 189 1.000 11.402 38.510 5.083 -99.200 -91.000 PHE 195 1.000 6.516 31.757 11.009 -99.200 -91.000 PHE 198 1.000 9.138 30.613 23.873 -99.200 -91.000 PHE 222 1.000 17.785 30.732 -2.055 -99.200 -91.000 PHE 223 1.000 11.129 33.560 1.838 -99.200 -91.000 HIS 225 0.900 10.791 23.653 7.633 -99.200 -91.000 PHE 236 1.000 26.336 17.393 -2.797 -99.200 -91.000 TYR 239 0.840 29.242 25.759 -6.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br6A1 MET -1 HA 0.00 -0.11 0.19 -0.75 4.52 3.85 2br6A1 MET -1 HB2 0.00 -0.04 0.02 -0.04 2.15 2.09 2br6A1 MET -1 HB3 0.00 -0.02 -0.05 -0.04 2.03 1.92 2br6A1 MET -1 HG2 0.00 0.23 -0.17 -0.04 2.63 2.65 2br6A1 MET -1 HG3 0.00 -0.06 -0.00 -0.04 2.56 2.46 2br6A1 MET -1 HE3 -0.00 0.04 -0.12 -0.04 2.10 1.98 2br6A1 ASP 0 H 0.00 0.04 0.06 -0.55 8.40 7.95 2br6A1 ASP 0 HA -0.00 0.02 0.51 -0.75 4.63 4.40 2br6A1 ASP 0 HB2 0.00 -0.02 0.09 -0.04 2.71 2.74 2br6A1 ASP 0 HB3 -0.00 0.06 0.00 -0.04 2.70 2.72 2br6A1 MET 1 H -0.01 0.05 0.17 -0.55 8.47 8.14 2br6A1 MET 1 HA -0.01 0.07 0.54 -0.75 4.52 4.36 2br6A1 MET 1 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 2br6A1 MET 1 HB3 -0.01 0.11 0.06 -0.04 2.03 2.15 2br6A1 MET 1 HG2 -0.00 0.02 0.11 -0.04 2.63 2.72 2br6A1 MET 1 HG3 -0.00 -0.05 0.08 -0.04 2.56 2.55 2br6A1 MET 1 HE3 -0.00 0.02 -0.08 -0.04 2.10 1.99 2br6A1 THR 2 H -0.01 0.08 0.09 -0.55 8.28 7.90 2br6A1 THR 2 HA -0.02 0.15 0.77 -0.75 4.39 4.53 2br6A1 THR 2 HB -0.03 0.03 -0.25 -0.04 4.32 4.02 2br6A1 THR 2 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2br6A1 VAL 3 H -0.04 0.67 0.36 -0.55 8.24 8.68 2br6A1 VAL 3 HA -0.03 0.05 0.65 -0.75 4.13 4.04 2br6A1 VAL 3 HB -0.06 -0.07 0.04 -0.04 2.12 1.99 2br6A1 VAL 3 HG13 -0.05 -0.04 -0.19 -0.04 0.97 0.65 2br6A1 VAL 3 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 2br6A1 LYS 4 H -0.05 0.48 0.37 -0.55 8.42 8.67 2br6A1 LYS 4 HA -0.06 0.01 0.53 -0.75 4.32 4.05 2br6A1 LYS 4 HB2 -0.08 0.05 0.09 -0.04 1.87 1.90 2br6A1 LYS 4 HB3 -0.10 -0.02 -0.00 -0.04 1.79 1.63 2br6A1 LYS 4 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2br6A1 LYS 4 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 2br6A1 LYS 4 HD2 -0.02 0.01 -0.28 -0.04 1.69 1.36 2br6A1 LYS 4 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.53 2br6A1 LYS 4 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2br6A1 LYS 4 HE3 -0.01 -0.10 -0.18 -0.04 2.99 2.67 2br6A1 LYS 5 H -0.13 0.31 0.13 -0.55 8.42 8.18 2br6A1 LYS 5 HA -0.30 0.22 0.75 -0.75 4.32 4.23 2br6A1 LYS 5 HB2 -0.36 -0.09 0.05 -0.04 1.87 1.43 2br6A1 LYS 5 HB3 -1.05 0.05 -0.08 -0.04 1.79 0.68 2br6A1 LYS 5 HG2 -1.26 0.13 -0.14 -0.04 1.46 0.15 2br6A1 LYS 5 HG3 -0.40 -0.11 -0.42 -0.04 1.46 0.48 2br6A1 LYS 5 HD2 -0.20 -0.01 -0.08 -0.04 1.69 1.36 2br6A1 LYS 5 HD3 -0.91 0.05 -0.08 -0.04 1.68 0.70 2br6A1 LYS 5 HE2 -0.55 0.02 -0.06 -0.04 2.99 2.35 2br6A1 LYS 5 HE3 -0.21 -0.03 -0.08 -0.04 2.99 2.64 2br6A1 LEU 6 H -0.05 0.58 0.11 -0.55 8.37 8.45 2br6A1 LEU 6 HA -0.03 0.28 0.97 -0.75 4.35 4.81 2br6A1 LEU 6 HB2 -0.06 -0.00 -0.01 -0.04 1.64 1.53 2br6A1 LEU 6 HB3 0.01 -0.07 0.15 -0.04 1.64 1.68 2br6A1 LEU 6 HG 0.03 -0.02 -0.29 -0.04 1.64 1.32 2br6A1 LEU 6 HD13 -0.16 0.03 -0.12 -0.04 0.93 0.64 2br6A1 LEU 6 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.60 2br6A1 TYR 7 H 0.20 0.79 0.27 -0.55 8.29 9.00 2br6A1 TYR 7 HA 0.29 0.21 0.98 -0.75 4.56 5.28 2br6A1 TYR 7 HB2 0.18 -0.11 0.17 -0.04 3.06 3.25 2br6A1 TYR 7 HB3 0.35 0.05 -0.09 -0.04 2.98 3.25 2br6A1 TYR 7 HD2 0.25 0.14 -0.18 -0.04 7.15 7.32 2br6A1 TYR 7 HE2 0.14 0.12 -0.15 -0.04 6.85 6.92 2br6A1 PHE 8 H 0.54 0.28 0.19 -0.55 8.34 8.80 2br6A1 PHE 8 HA -0.00 0.14 0.87 -0.75 4.62 4.87 2br6A1 PHE 8 HB2 -0.03 0.17 0.27 -0.04 3.15 3.52 2br6A1 PHE 8 HB3 -0.30 -0.00 -0.02 -0.04 3.06 2.69 2br6A1 PHE 8 HD2 -0.69 -0.02 -0.11 -0.04 7.28 6.42 2br6A1 PHE 8 HE2 -0.59 -0.05 -0.10 -0.04 7.38 6.60 2br6A1 PHE 8 HZ -1.82 -0.03 -0.11 -0.04 7.32 5.32 2br6A1 ILE 9 H 0.10 0.67 0.33 -0.55 8.25 8.80 2br6A1 ILE 9 HA 0.24 0.19 1.00 -0.75 4.18 4.87 2br6A1 ILE 9 HB 0.00 -0.02 -0.00 -0.04 1.89 1.83 2br6A1 ILE 9 HG12 -0.09 0.04 -0.18 -0.04 1.49 1.22 2br6A1 ILE 9 HG13 0.13 -0.10 -0.59 -0.04 1.21 0.62 2br6A1 ILE 9 HG23 -0.06 0.02 -0.18 -0.04 0.93 0.68 2br6A1 ILE 9 HD13 -0.11 -0.01 -0.21 -0.04 0.88 0.51 2br6A1 PRO 10 HA -0.48 0.14 0.68 -0.51 4.44 4.26 2br6A1 PRO 10 HB2 -0.08 -0.02 0.10 -0.04 2.28 2.24 2br6A1 PRO 10 HB3 -0.27 -0.01 0.12 -0.04 2.02 1.83 2br6A1 PRO 10 HG2 0.07 0.06 0.08 -0.04 2.03 2.20 2br6A1 PRO 10 HG3 0.04 0.05 0.05 -0.04 2.03 2.12 2br6A1 PRO 10 HD2 0.16 0.12 0.26 -0.04 3.68 4.18 2br6A1 PRO 10 HD3 0.38 0.23 0.13 -0.04 3.65 4.35 2br6A1 ALA 11 H -0.29 0.72 0.32 -0.55 8.40 8.60 2br6A1 ALA 11 HA -0.08 0.18 0.81 -0.75 4.34 4.49 2br6A1 ALA 11 HB3 -0.08 -0.01 -0.13 -0.04 1.41 1.14 2br6A1 GLY 12 H -0.15 0.09 -0.04 -0.55 8.43 7.79 2br6A1 GLY 12 HA2 -0.09 -0.01 0.38 -0.51 4.01 3.78 2br6A1 GLY 12 HA3 -0.08 0.11 0.75 -0.51 4.01 4.28 2br6A1 ARG 13 H -0.06 0.63 0.38 -0.55 8.46 8.85 2br6A1 ARG 13 HA -0.12 0.22 1.03 -0.75 4.34 4.72 2br6A1 ARG 13 HB2 -0.05 -0.04 0.00 -0.04 1.90 1.77 2br6A1 ARG 13 HB3 -0.07 0.03 -0.06 -0.04 1.80 1.67 2br6A1 ARG 13 HG2 -0.14 0.10 -0.32 -0.04 1.67 1.27 2br6A1 ARG 13 HG3 -0.09 -0.08 -0.26 -0.04 1.67 1.20 2br6A1 ARG 13 HD2 -0.07 -0.01 -0.11 -0.04 3.22 2.99 2br6A1 ARG 13 HD3 -0.05 -0.03 -0.11 -0.04 3.22 2.99 2br6A1 CYS 14 H -0.07 0.66 0.24 -0.55 8.50 8.78 2br6A1 CYS 14 HA 0.02 0.10 0.76 -0.75 4.58 4.70 2br6A1 CYS 14 HB2 -0.06 0.01 -0.23 -0.04 2.97 2.65 2br6A1 CYS 14 HB3 -0.11 -0.02 -0.04 -0.04 2.97 2.75 2br6A1 MET 15 H 0.02 0.74 0.18 -0.55 8.47 8.86 2br6A1 MET 15 HA 0.00 0.32 1.14 -0.75 4.52 5.23 2br6A1 MET 15 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 2br6A1 MET 15 HB3 0.01 -0.03 0.02 -0.04 2.03 1.99 2br6A1 MET 15 HG2 -0.00 -0.05 -0.08 -0.04 2.63 2.46 2br6A1 MET 15 HG3 -0.00 0.01 -0.08 -0.04 2.56 2.46 2br6A1 MET 15 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.98 2br6A1 LEU 16 H 0.03 0.66 0.44 -0.55 8.37 8.96 2br6A1 LEU 16 HA 0.06 0.19 0.82 -0.75 4.35 4.66 2br6A1 LEU 16 HB2 0.07 -0.03 -0.02 -0.04 1.64 1.63 2br6A1 LEU 16 HB3 0.11 0.03 0.07 -0.04 1.64 1.81 2br6A1 LEU 16 HG 0.02 0.00 -0.39 -0.04 1.64 1.23 2br6A1 LEU 16 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 2br6A1 LEU 16 HD23 0.11 0.05 0.04 -0.04 0.89 1.04 2br6A1 ASP 17 H 0.08 0.19 0.18 -0.55 8.40 8.30 2br6A1 ASP 17 HA 0.08 0.23 0.75 -0.75 4.63 4.93 2br6A1 ASP 17 HB2 0.07 0.10 0.16 -0.04 2.71 3.01 2br6A1 ASP 17 HB3 0.10 -0.01 0.13 -0.04 2.70 2.88 2br6A1 HIS 18 H 0.24 0.69 0.36 -0.55 8.41 9.15 2br6A1 HIS 18 HA 0.07 0.04 0.25 -0.75 4.63 4.24 2br6A1 HIS 18 HB2 0.05 -0.02 0.05 -0.04 3.26 3.30 2br6A1 HIS 18 HB3 0.04 0.07 -0.08 -0.04 3.20 3.18 2br6A1 HIS 18 HD2 0.03 -0.27 0.05 -0.04 6.97 6.74 2br6A1 HIS 18 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2br6A1 SER 19 H 0.19 0.03 -0.48 -0.55 8.46 7.65 2br6A1 SER 19 HA -0.09 0.29 0.43 -0.75 4.49 4.36 2br6A1 SER 19 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 2br6A1 SER 19 HB3 -0.00 0.14 -0.08 -0.04 3.93 3.94 2br6A1 SER 20 H 0.13 0.55 -0.32 -0.55 8.46 8.28 2br6A1 SER 20 HA 0.14 0.03 0.48 -0.75 4.49 4.38 2br6A1 SER 20 HB2 0.37 -0.04 0.04 -0.04 3.95 4.29 2br6A1 SER 20 HB3 0.19 0.01 0.10 -0.04 3.93 4.19 2br6A1 VAL 21 H 0.14 0.36 -0.26 -0.55 8.24 7.93 2br6A1 VAL 21 HA 0.16 0.10 0.74 -0.75 4.13 4.37 2br6A1 VAL 21 HB 0.12 -0.12 0.09 -0.04 2.12 2.18 2br6A1 VAL 21 HG13 0.29 -0.00 -0.06 -0.04 0.97 1.15 2br6A1 VAL 21 HG23 0.09 0.06 -0.07 -0.04 0.95 0.98 2br6A1 ASN 22 H 0.05 0.17 -0.36 -0.55 8.53 7.85 2br6A1 ASN 22 HA 0.04 0.34 0.56 -0.75 4.76 4.95 2br6A1 ASN 22 HB2 0.01 0.06 -0.16 -0.04 2.88 2.75 2br6A1 ASN 22 HB3 -0.05 -0.03 0.06 -0.04 2.79 2.73 2br6A1 ASN 22 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 2br6A1 ASN 22 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 2br6A1 SER 23 H 0.03 0.71 0.03 -0.55 8.46 8.69 2br6A1 SER 23 HA -0.00 0.17 0.32 -0.75 4.49 4.22 2br6A1 SER 23 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 2br6A1 SER 23 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.88 2br6A1 ALA 24 H -0.02 0.01 -0.54 -0.55 8.40 7.31 2br6A1 ALA 24 HA -0.02 0.16 0.63 -0.75 4.34 4.36 2br6A1 ALA 24 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 2br6A1 LEU 25 H -0.09 0.47 -0.13 -0.55 8.37 8.08 2br6A1 LEU 25 HA -0.09 0.02 0.47 -0.75 4.35 3.99 2br6A1 LEU 25 HB2 -0.40 0.02 -0.09 -0.04 1.64 1.13 2br6A1 LEU 25 HB3 -0.75 -0.01 -0.11 -0.04 1.64 0.73 2br6A1 LEU 25 HG -0.14 0.01 0.01 -0.04 1.64 1.48 2br6A1 LEU 25 HD13 -0.25 0.02 -0.10 -0.04 0.93 0.57 2br6A1 LEU 25 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 2br6A1 THR 26 H 0.00 0.08 0.12 -0.55 8.28 7.93 2br6A1 THR 26 HA 0.03 0.15 0.50 -0.75 4.39 4.32 2br6A1 THR 26 HB 0.10 -0.07 0.12 -0.04 4.32 4.42 2br6A1 THR 26 HG23 0.05 0.05 -0.05 -0.04 1.22 1.23 2br6A1 PRO 27 HA 0.18 -0.15 0.42 -0.51 4.44 4.38 2br6A1 PRO 27 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 2br6A1 PRO 27 HB3 0.07 -0.04 0.10 -0.04 2.02 2.11 2br6A1 PRO 27 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 2br6A1 PRO 27 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 2br6A1 PRO 27 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 2br6A1 PRO 27 HD3 0.03 0.34 0.31 -0.04 3.65 4.28 2br6A1 GLY 28 H 0.08 -0.10 0.26 -0.55 8.43 8.12 2br6A1 GLY 28 HA2 0.01 0.00 0.26 -0.51 4.01 3.76 2br6A1 GLY 28 HA3 0.01 0.25 0.88 -0.51 4.01 4.64 2br6A1 LYS 29 H -0.15 -0.04 0.25 -0.55 8.42 7.93 2br6A1 LYS 29 HA -0.16 0.21 0.88 -0.75 4.32 4.50 2br6A1 LYS 29 HB2 -1.57 -0.09 0.07 -0.04 1.87 0.24 2br6A1 LYS 29 HB3 -0.37 0.08 0.05 -0.04 1.79 1.51 2br6A1 LYS 29 HG2 -0.22 -0.02 -0.47 -0.04 1.46 0.71 2br6A1 LYS 29 HG3 -0.29 0.01 -0.07 -0.04 1.46 1.07 2br6A1 LYS 29 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.55 2br6A1 LYS 29 HD3 -0.10 0.14 0.06 -0.04 1.68 1.74 2br6A1 LYS 29 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2br6A1 LYS 29 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 2br6A1 LEU 30 H -0.08 0.20 0.15 -0.55 8.37 8.10 2br6A1 LEU 30 HA 0.00 0.18 0.83 -0.75 4.35 4.60 2br6A1 LEU 30 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 2br6A1 LEU 30 HB3 -0.00 0.05 -0.07 -0.04 1.64 1.58 2br6A1 LEU 30 HG -0.02 -0.05 -0.14 -0.04 1.64 1.39 2br6A1 LEU 30 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.83 2br6A1 LEU 30 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 2br6A1 LEU 31 H 0.04 0.85 0.41 -0.55 8.37 9.13 2br6A1 LEU 31 HA 0.03 0.16 0.80 -0.75 4.35 4.58 2br6A1 LEU 31 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 2br6A1 LEU 31 HB3 0.06 0.01 -0.05 -0.04 1.64 1.61 2br6A1 LEU 31 HG 0.15 -0.07 -0.17 -0.04 1.64 1.52 2br6A1 LEU 31 HD13 0.13 -0.00 -0.02 -0.04 0.93 0.99 2br6A1 LEU 31 HD23 0.08 0.05 0.02 -0.04 0.89 1.00 2br6A1 ASN 32 H 0.02 0.21 0.06 -0.55 8.53 8.27 2br6A1 ASN 32 HA -0.01 0.17 0.78 -0.75 4.76 4.95 2br6A1 ASN 32 HB2 -0.00 -0.01 -0.06 -0.04 2.88 2.76 2br6A1 ASN 32 HB3 -0.00 0.00 0.15 -0.04 2.79 2.90 2br6A1 ASN 32 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.88 2br6A1 ASN 32 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 2br6A1 LEU 33 H -0.04 0.74 0.24 -0.55 8.37 8.76 2br6A1 LEU 33 HA 0.00 0.09 0.57 -0.75 4.35 4.26 2br6A1 LEU 33 HB2 -0.19 0.03 0.06 -0.04 1.64 1.50 2br6A1 LEU 33 HB3 -0.08 0.07 -0.00 -0.04 1.64 1.58 2br6A1 LEU 33 HG -0.02 -0.02 -0.15 -0.04 1.64 1.41 2br6A1 LEU 33 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.66 2br6A1 LEU 33 HD23 0.06 0.04 -0.10 -0.04 0.89 0.85 2br6A1 PRO 34 HA -0.24 0.13 0.60 -0.51 4.44 4.43 2br6A1 PRO 34 HB2 -0.87 0.11 -0.08 -0.04 2.28 1.40 2br6A1 PRO 34 HB3 -0.25 0.02 0.05 -0.04 2.02 1.80 2br6A1 PRO 34 HG2 0.22 0.04 0.02 -0.04 2.03 2.28 2br6A1 PRO 34 HG3 0.21 0.03 -0.12 -0.04 2.03 2.11 2br6A1 PRO 34 HD2 0.11 0.01 -0.01 -0.04 3.68 3.75 2br6A1 PRO 34 HD3 0.05 0.14 0.09 -0.04 3.65 3.88 2br6A1 VAL 35 H -0.32 0.67 0.34 -0.55 8.24 8.39 2br6A1 VAL 35 HA -0.05 0.13 0.84 -0.75 4.13 4.30 2br6A1 VAL 35 HB -0.18 0.08 -0.31 -0.04 2.12 1.66 2br6A1 VAL 35 HG13 -0.18 -0.02 -0.06 -0.04 0.97 0.67 2br6A1 VAL 35 HG23 -0.13 -0.03 -0.25 -0.04 0.95 0.50 2br6A1 TRP 36 H 0.00 0.21 0.19 -0.55 7.97 7.83 2br6A1 TRP 36 HA -0.19 0.24 0.99 -0.75 4.62 4.90 2br6A1 TRP 36 HB2 -0.22 -0.05 0.06 -0.04 3.23 2.98 2br6A1 TRP 36 HB3 -0.79 0.06 -0.06 -0.04 3.23 2.39 2br6A1 TRP 36 HD1 -0.02 0.31 0.01 -0.04 7.22 7.48 2br6A1 TRP 36 HE1 0.12 -0.12 -0.12 -0.04 10.20 10.04 2br6A1 TRP 36 HE3 -0.13 0.09 -0.27 -0.04 7.59 7.23 2br6A1 TRP 36 HZ2 0.12 -0.07 -0.03 -0.04 7.44 7.41 2br6A1 TRP 36 HZ3 0.12 0.04 -0.29 -0.04 7.13 6.96 2br6A1 TRP 36 HH2 0.09 0.12 -0.08 -0.04 7.19 7.28 2br6A1 CYS 37 H -0.03 0.64 0.33 -0.55 8.50 8.90 2br6A1 CYS 37 HA -0.12 0.18 0.34 -0.75 4.58 4.22 2br6A1 CYS 37 HB2 -0.01 0.28 0.17 -0.04 2.97 3.37 2br6A1 CYS 37 HB3 -0.02 -0.16 -0.01 -0.04 2.97 2.74 2br6A1 TYR 38 H 0.08 0.57 0.39 -0.55 8.29 8.78 2br6A1 TYR 38 HA -0.09 0.34 1.17 -0.75 4.56 5.23 2br6A1 TYR 38 HB2 -0.16 -0.09 0.07 -0.04 3.06 2.84 2br6A1 TYR 38 HB3 -0.31 0.04 0.01 -0.04 2.98 2.67 2br6A1 TYR 38 HD2 -0.75 0.06 -0.07 -0.04 7.15 6.34 2br6A1 TYR 38 HE2 -0.67 -0.01 -0.10 -0.04 6.85 6.02 2br6A1 LEU 39 H 0.17 0.59 0.35 -0.55 8.37 8.93 2br6A1 LEU 39 HA 0.08 0.28 1.12 -0.75 4.35 5.08 2br6A1 LEU 39 HB2 0.06 0.01 -0.08 -0.04 1.64 1.59 2br6A1 LEU 39 HB3 0.24 -0.04 0.09 -0.04 1.64 1.89 2br6A1 LEU 39 HG 0.26 -0.04 -0.33 -0.04 1.64 1.49 2br6A1 LEU 39 HD13 0.04 0.03 -0.15 -0.04 0.93 0.82 2br6A1 LEU 39 HD23 0.11 0.01 -0.11 -0.04 0.89 0.85 2br6A1 LEU 40 H 0.05 0.76 0.37 -0.55 8.37 9.00 2br6A1 LEU 40 HA 0.03 0.29 1.08 -0.75 4.35 4.99 2br6A1 LEU 40 HB2 0.00 0.01 0.20 -0.04 1.64 1.81 2br6A1 LEU 40 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 2br6A1 LEU 40 HG -0.06 0.01 -0.06 -0.04 1.64 1.49 2br6A1 LEU 40 HD13 -0.04 0.00 -0.34 -0.04 0.93 0.52 2br6A1 LEU 40 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 2br6A1 GLU 41 H 0.01 0.61 0.31 -0.55 8.60 8.99 2br6A1 GLU 41 HA 0.05 0.11 0.79 -0.75 4.29 4.49 2br6A1 GLU 41 HB2 -0.04 -0.15 0.23 -0.04 2.09 2.08 2br6A1 GLU 41 HB3 0.04 0.07 0.01 -0.04 1.99 2.06 2br6A1 GLU 41 HG2 0.29 -0.02 -0.12 -0.04 2.34 2.44 2br6A1 GLU 41 HG3 0.20 0.02 -0.03 -0.04 2.34 2.48 2br6A1 THR 42 H 0.00 0.41 0.03 -0.55 8.28 8.17 2br6A1 THR 42 HA -0.01 0.11 0.99 -0.75 4.39 4.72 2br6A1 THR 42 HB -0.00 0.01 0.09 -0.04 4.32 4.37 2br6A1 THR 42 HG23 0.00 0.04 -0.24 -0.04 1.22 0.99 2br6A1 GLU 43 H -0.01 0.21 0.15 -0.55 8.60 8.40 2br6A1 GLU 43 HA -0.00 0.08 0.37 -0.75 4.29 3.98 2br6A1 GLU 43 HB2 -0.00 0.02 0.16 -0.04 2.09 2.22 2br6A1 GLU 43 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 2br6A1 GLU 43 HG2 -0.00 0.05 -0.16 -0.04 2.34 2.18 2br6A1 GLU 43 HG3 -0.00 0.00 0.07 -0.04 2.34 2.36 2br6A1 GLU 44 H 0.00 0.03 -0.16 -0.55 8.60 7.92 2br6A1 GLU 44 HA -0.01 0.11 0.50 -0.75 4.29 4.13 2br6A1 GLU 44 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 2br6A1 GLU 44 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 2br6A1 GLU 44 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2br6A1 GLU 44 HG3 0.01 -0.09 0.01 -0.04 2.34 2.23 2br6A1 GLY 45 H -0.01 0.10 -0.34 -0.55 8.43 7.64 2br6A1 GLY 45 HA2 -0.03 0.06 0.28 -0.51 4.01 3.80 2br6A1 GLY 45 HA3 -0.07 0.22 0.80 -0.51 4.01 4.46 2br6A1 PRO 46 HA -0.04 0.25 0.78 -0.51 4.44 4.92 2br6A1 PRO 46 HB2 -0.36 0.00 -0.08 -0.04 2.28 1.80 2br6A1 PRO 46 HB3 -0.24 0.01 0.05 -0.04 2.02 1.81 2br6A1 PRO 46 HG2 -0.48 0.04 -0.01 -0.04 2.03 1.53 2br6A1 PRO 46 HG3 -0.98 0.04 0.01 -0.04 2.03 1.06 2br6A1 PRO 46 HD2 -0.17 0.26 0.33 -0.04 3.68 4.06 2br6A1 PRO 46 HD3 -0.12 0.10 0.23 -0.04 3.65 3.82 2br6A1 ILE 47 H -0.01 0.63 0.44 -0.55 8.25 8.76 2br6A1 ILE 47 HA -0.03 0.23 1.02 -0.75 4.18 4.65 2br6A1 ILE 47 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 2br6A1 ILE 47 HG12 0.16 -0.02 -0.09 -0.04 1.49 1.50 2br6A1 ILE 47 HG13 0.04 0.08 -0.41 -0.04 1.21 0.87 2br6A1 ILE 47 HG23 0.03 -0.00 -0.29 -0.04 0.93 0.63 2br6A1 ILE 47 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 2br6A1 LEU 48 H -0.09 0.55 0.33 -0.55 8.37 8.61 2br6A1 LEU 48 HA -0.01 0.25 1.09 -0.75 4.35 4.92 2br6A1 LEU 48 HB2 -0.11 -0.03 -0.01 -0.04 1.64 1.45 2br6A1 LEU 48 HB3 -0.26 -0.04 0.18 -0.04 1.64 1.48 2br6A1 LEU 48 HG -0.07 0.17 -0.26 -0.04 1.64 1.43 2br6A1 LEU 48 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 2br6A1 LEU 48 HD23 -0.15 -0.04 -0.09 -0.04 0.89 0.57 2br6A1 VAL 49 H 0.05 0.81 0.42 -0.55 8.24 8.96 2br6A1 VAL 49 HA 0.02 0.13 1.05 -0.75 4.13 4.58 2br6A1 VAL 49 HB 0.20 -0.06 0.25 -0.04 2.12 2.47 2br6A1 VAL 49 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 2br6A1 VAL 49 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2br6A1 ASP 50 H 0.04 0.60 0.33 -0.55 8.40 8.82 2br6A1 ASP 50 HA 0.08 0.11 0.55 -0.75 4.63 4.62 2br6A1 ASP 50 HB2 0.15 0.20 0.23 -0.04 2.71 3.25 2br6A1 ASP 50 HB3 0.10 -0.07 0.39 -0.04 2.70 3.08 2br6A1 THR 51 H 0.06 0.37 0.15 -0.55 8.28 8.31 2br6A1 THR 51 HA 0.07 0.25 0.82 -0.75 4.39 4.78 2br6A1 THR 51 HB 0.23 -0.04 -0.05 -0.04 4.32 4.42 2br6A1 THR 51 HG23 0.04 0.03 -0.38 -0.04 1.22 0.86 2br6A1 GLY 52 H -0.01 0.13 -0.02 -0.55 8.43 7.98 2br6A1 GLY 52 HA2 -0.08 0.17 0.23 -0.51 4.01 3.83 2br6A1 GLY 52 HA3 -0.02 0.15 0.32 -0.51 4.01 3.95 2br6A1 MET 53 H -0.02 0.22 0.12 -0.55 8.47 8.24 2br6A1 MET 53 HA 0.05 0.32 0.59 -0.75 4.52 4.73 2br6A1 MET 53 HB2 0.03 0.01 0.02 -0.04 2.15 2.17 2br6A1 MET 53 HB3 0.14 0.04 0.02 -0.04 2.03 2.19 2br6A1 MET 53 HG2 -0.10 -0.06 -0.11 -0.04 2.63 2.32 2br6A1 MET 53 HG3 -0.11 0.01 -0.06 -0.04 2.56 2.36 2br6A1 MET 53 HE3 -0.04 0.04 -0.02 -0.04 2.10 2.04 2br6A1 PRO 54 HA 0.07 0.28 0.48 -0.51 4.44 4.76 2br6A1 PRO 54 HB2 0.07 -0.11 0.02 -0.04 2.28 2.22 2br6A1 PRO 54 HB3 0.08 0.05 0.16 -0.04 2.02 2.27 2br6A1 PRO 54 HG2 0.15 0.05 0.09 -0.04 2.03 2.28 2br6A1 PRO 54 HG3 0.18 0.04 0.14 -0.04 2.03 2.34 2br6A1 PRO 54 HD2 0.30 0.08 0.16 -0.04 3.68 4.18 2br6A1 PRO 54 HD3 0.30 0.43 0.27 -0.04 3.65 4.61 2br6A1 GLU 55 H 0.03 0.23 0.18 -0.55 8.60 8.49 2br6A1 GLU 55 HA 0.02 0.10 0.40 -0.75 4.29 4.05 2br6A1 GLU 55 HB2 0.00 0.03 0.12 -0.04 2.09 2.19 2br6A1 GLU 55 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2br6A1 GLU 55 HG2 0.01 -0.10 0.07 -0.04 2.34 2.28 2br6A1 GLU 55 HG3 0.00 0.05 -0.13 -0.04 2.34 2.23 2br6A1 SER 56 H 0.02 0.02 -0.34 -0.55 8.46 7.61 2br6A1 SER 56 HA 0.00 0.14 0.44 -0.75 4.49 4.32 2br6A1 SER 56 HB2 -0.00 0.07 0.07 -0.04 3.95 4.04 2br6A1 SER 56 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2br6A1 ALA 57 H 0.03 0.44 -0.51 -0.55 8.40 7.81 2br6A1 ALA 57 HA 0.00 0.22 0.60 -0.75 4.34 4.40 2br6A1 ALA 57 HB3 0.07 -0.01 0.01 -0.04 1.41 1.45 2br6A1 VAL 58 H 0.01 0.30 -0.37 -0.55 8.24 7.64 2br6A1 VAL 58 HA 0.00 0.02 0.23 -0.75 4.13 3.63 2br6A1 VAL 58 HB 0.00 0.15 0.08 -0.04 2.12 2.31 2br6A1 VAL 58 HG13 -0.00 -0.05 -0.19 -0.04 0.97 0.69 2br6A1 VAL 58 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 2br6A1 ASN 59 H -0.00 0.45 0.33 -0.55 8.53 8.76 2br6A1 ASN 59 HA -0.00 -0.03 0.37 -0.75 4.76 4.34 2br6A1 ASN 59 HB2 -0.00 -0.11 -0.02 -0.04 2.88 2.70 2br6A1 ASN 59 HB3 -0.00 0.15 -0.03 -0.04 2.79 2.86 2br6A1 ASN 59 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 2br6A1 ASN 59 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 2br6A1 ASN 60 H -0.00 0.30 -0.18 -0.55 8.53 8.10 2br6A1 ASN 60 HA -0.01 0.14 0.67 -0.75 4.76 4.80 2br6A1 ASN 60 HB2 -0.01 0.18 -0.52 -0.04 2.88 2.49 2br6A1 ASN 60 HB3 -0.01 -0.00 -0.10 -0.04 2.79 2.64 2br6A1 ASN 60 HD21 -0.02 -0.13 0.03 -0.04 7.03 6.87 2br6A1 ASN 60 HD22 -0.02 0.50 0.12 -0.04 7.74 8.30 2br6A1 ILE 73 HA 0.05 0.13 0.38 -0.75 4.18 3.98 2br6A1 ILE 73 HB -0.06 -0.00 0.18 -0.04 1.89 1.97 2br6A1 ILE 73 HG12 0.08 -0.04 0.09 -0.04 1.49 1.58 2br6A1 ILE 73 HG13 0.02 -0.01 0.09 -0.04 1.21 1.28 2br6A1 ILE 73 HG23 0.18 -0.01 -0.09 -0.04 0.93 0.97 2br6A1 ILE 73 HD13 0.08 -0.01 0.03 -0.04 0.88 0.94 2br6A1 LEU 74 H 0.03 0.52 0.07 -0.55 8.37 8.45 2br6A1 LEU 74 HA -0.01 0.26 -0.60 -0.75 4.35 3.25 2br6A1 LEU 74 HB2 0.01 -0.12 0.11 -0.04 1.64 1.59 2br6A1 LEU 74 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2br6A1 LEU 74 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2br6A1 LEU 74 HD13 -0.01 0.07 -0.15 -0.04 0.93 0.80 2br6A1 LEU 74 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 2br6A1 PRO 75 HA 0.10 0.03 0.57 -0.51 4.44 4.63 2br6A1 PRO 75 HB2 0.05 0.12 0.08 -0.04 2.28 2.49 2br6A1 PRO 75 HB3 0.18 -0.03 0.08 -0.04 2.02 2.21 2br6A1 PRO 75 HG2 -0.03 0.11 0.15 -0.04 2.03 2.22 2br6A1 PRO 75 HG3 0.01 -0.05 0.08 -0.04 2.03 2.03 2br6A1 PRO 75 HD2 -0.02 0.21 0.41 -0.04 3.68 4.23 2br6A1 PRO 75 HD3 -0.06 0.29 0.49 -0.04 3.65 4.33 2br6A1 LYS 76 H 0.01 0.77 0.24 -0.55 8.42 8.89 2br6A1 LYS 76 HA -0.00 0.14 0.82 -0.75 4.32 4.53 2br6A1 LYS 76 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.79 2br6A1 LYS 76 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 2br6A1 LYS 76 HG2 0.00 0.12 -0.35 -0.04 1.46 1.19 2br6A1 LYS 76 HG3 -0.01 -0.06 -0.13 -0.04 1.46 1.22 2br6A1 LYS 76 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 2br6A1 LYS 76 HD3 -0.00 0.03 -0.11 -0.04 1.68 1.56 2br6A1 LYS 76 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 2br6A1 LYS 76 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2br6A1 MET 77 H 0.00 0.32 0.03 -0.55 8.47 8.27 2br6A1 MET 77 HA -0.02 0.10 0.92 -0.75 4.52 4.77 2br6A1 MET 77 HB2 0.02 0.02 -0.26 -0.04 2.15 1.89 2br6A1 MET 77 HB3 0.01 0.09 -0.29 -0.04 2.03 1.80 2br6A1 MET 77 HG2 -0.00 0.07 -0.25 -0.04 2.63 2.41 2br6A1 MET 77 HG3 -0.01 0.06 -0.11 -0.04 2.56 2.47 2br6A1 MET 77 HE3 0.01 0.03 -0.36 -0.04 2.10 1.73 2br6A1 THR 78 H -0.02 0.16 0.15 -0.55 8.28 8.02 2br6A1 THR 78 HA -0.01 0.23 0.90 -0.75 4.39 4.76 2br6A1 THR 78 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 2br6A1 THR 78 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 2br6A1 GLU 79 H -0.01 0.22 0.13 -0.55 8.60 8.40 2br6A1 GLU 79 HA -0.01 0.09 0.41 -0.75 4.29 4.02 2br6A1 GLU 79 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 2br6A1 GLU 79 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 2br6A1 GLU 79 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 2br6A1 GLU 79 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 2br6A1 GLU 80 H -0.01 0.04 -0.30 -0.55 8.60 7.78 2br6A1 GLU 80 HA -0.01 0.10 0.31 -0.75 4.29 3.93 2br6A1 GLU 80 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.94 2br6A1 GLU 80 HB3 -0.01 0.10 0.00 -0.04 1.99 2.04 2br6A1 GLU 80 HG2 -0.01 -0.14 0.02 -0.04 2.34 2.17 2br6A1 GLU 80 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.35 2br6A1 ASP 81 H -0.02 0.37 -0.39 -0.55 8.40 7.81 2br6A1 ASP 81 HA -0.03 0.19 0.42 -0.75 4.63 4.45 2br6A1 ASP 81 HB2 -0.02 0.04 -0.02 -0.04 2.71 2.67 2br6A1 ASP 81 HB3 -0.04 0.11 -0.23 -0.04 2.70 2.50 2br6A1 ARG 82 H -0.01 0.33 -0.30 -0.55 8.46 7.93 2br6A1 ARG 82 HA -0.00 0.10 0.45 -0.75 4.34 4.14 2br6A1 ARG 82 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 2br6A1 ARG 82 HB3 -0.01 -0.12 0.05 -0.04 1.80 1.68 2br6A1 ARG 82 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 2br6A1 ARG 82 HG3 -0.01 0.03 0.03 -0.04 1.67 1.69 2br6A1 ARG 82 HD2 -0.01 0.00 0.03 -0.04 3.22 3.21 2br6A1 ARG 82 HD3 -0.01 0.04 0.08 -0.04 3.22 3.29 2br6A1 ILE 83 H 0.01 0.22 0.17 -0.55 8.25 8.11 2br6A1 ILE 83 HA 0.02 0.12 0.23 -0.75 4.18 3.79 2br6A1 ILE 83 HB 0.08 0.35 0.16 -0.04 1.89 2.44 2br6A1 ILE 83 HG12 0.34 0.02 -0.01 -0.04 1.49 1.80 2br6A1 ILE 83 HG13 0.23 -0.06 -0.07 -0.04 1.21 1.27 2br6A1 ILE 83 HG23 0.03 0.01 0.02 -0.04 0.93 0.94 2br6A1 ILE 83 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 2br6A1 VAL 84 H -0.03 0.05 -0.28 -0.55 8.24 7.43 2br6A1 VAL 84 HA -0.04 0.14 0.48 -0.75 4.13 3.96 2br6A1 VAL 84 HB -0.06 0.05 0.08 -0.04 2.12 2.14 2br6A1 VAL 84 HG13 -0.13 0.01 0.02 -0.04 0.97 0.82 2br6A1 VAL 84 HG23 -0.04 -0.00 -0.08 -0.04 0.95 0.79 2br6A1 ASN 85 H -0.02 0.19 -0.23 -0.55 8.53 7.93 2br6A1 ASN 85 HA -0.02 0.06 0.71 -0.75 4.76 4.75 2br6A1 ASN 85 HB2 -0.02 0.19 0.09 -0.04 2.88 3.10 2br6A1 ASN 85 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 2br6A1 ASN 85 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 2br6A1 ASN 85 HD22 -0.01 0.81 0.09 -0.04 7.74 8.59 2br6A1 ILE 86 H -0.03 0.53 -0.13 -0.55 8.25 8.07 2br6A1 ILE 86 HA -0.08 0.05 0.49 -0.75 4.18 3.88 2br6A1 ILE 86 HB -0.02 0.05 0.08 -0.04 1.89 1.96 2br6A1 ILE 86 HG12 -0.06 0.03 -0.03 -0.04 1.49 1.39 2br6A1 ILE 86 HG13 -0.04 0.10 -0.08 -0.04 1.21 1.15 2br6A1 ILE 86 HG23 -0.09 -0.01 -0.21 -0.04 0.93 0.58 2br6A1 ILE 86 HD13 -0.03 -0.04 -0.18 -0.04 0.88 0.59 2br6A1 LEU 87 H -0.01 0.68 -0.12 -0.55 8.37 8.38 2br6A1 LEU 87 HA 0.02 -0.04 0.31 -0.75 4.35 3.89 2br6A1 LEU 87 HB2 -0.00 0.01 0.21 -0.04 1.64 1.82 2br6A1 LEU 87 HB3 0.05 0.30 0.03 -0.04 1.64 1.97 2br6A1 LEU 87 HG 0.11 0.17 -0.02 -0.04 1.64 1.86 2br6A1 LEU 87 HD13 -0.11 -0.07 -0.12 -0.04 0.93 0.59 2br6A1 LEU 87 HD23 0.26 -0.02 -0.23 -0.04 0.89 0.86 2br6A1 LYS 88 H -0.03 0.44 -0.26 -0.55 8.42 8.02 2br6A1 LYS 88 HA -0.02 0.00 0.40 -0.75 4.32 3.95 2br6A1 LYS 88 HB2 -0.02 0.08 0.23 -0.04 1.87 2.11 2br6A1 LYS 88 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 2br6A1 LYS 88 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 2br6A1 LYS 88 HG3 -0.02 0.12 0.10 -0.04 1.46 1.62 2br6A1 LYS 88 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 2br6A1 LYS 88 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2br6A1 LYS 88 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 2br6A1 LYS 88 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2br6A1 ARG 89 H -0.06 0.49 -0.23 -0.55 8.46 8.11 2br6A1 ARG 89 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2br6A1 ARG 89 HB2 -0.11 0.10 0.14 -0.04 1.90 1.99 2br6A1 ARG 89 HB3 0.03 -0.05 0.00 -0.04 1.80 1.74 2br6A1 ARG 89 HG2 0.01 -0.07 -0.00 -0.04 1.67 1.57 2br6A1 ARG 89 HG3 -0.02 0.17 0.04 -0.04 1.67 1.82 2br6A1 ARG 89 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2br6A1 ARG 89 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.07 2br6A1 VAL 90 H -0.21 0.56 -0.09 -0.55 8.24 7.95 2br6A1 VAL 90 HA -0.31 0.09 0.70 -0.75 4.13 3.86 2br6A1 VAL 90 HB -0.31 -0.06 0.04 -0.04 2.12 1.75 2br6A1 VAL 90 HG13 -0.88 0.03 -0.07 -0.04 0.97 0.00 2br6A1 VAL 90 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 2br6A1 GLY 91 H -0.10 0.36 -0.39 -0.55 8.43 7.75 2br6A1 GLY 91 HA2 -0.10 0.05 0.24 -0.51 4.01 3.68 2br6A1 GLY 91 HA3 -0.21 0.05 0.47 -0.51 4.01 3.80 2br6A1 TYR 92 H -0.01 0.45 0.03 -0.55 8.29 8.21 2br6A1 TYR 92 HA 0.00 0.14 0.92 -0.75 4.56 4.87 2br6A1 TYR 92 HB2 0.00 -0.04 -0.10 -0.04 3.06 2.89 2br6A1 TYR 92 HB3 0.03 0.07 -0.11 -0.04 2.98 2.92 2br6A1 TYR 92 HD2 -0.01 -0.04 -0.08 -0.04 7.15 6.97 2br6A1 TYR 92 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.73 2br6A1 GLU 93 H 0.16 0.13 0.11 -0.55 8.60 8.44 2br6A1 GLU 93 HA 0.04 0.21 0.75 -0.75 4.29 4.54 2br6A1 GLU 93 HB2 0.05 -0.07 0.04 -0.04 2.09 2.06 2br6A1 GLU 93 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 2br6A1 GLU 93 HG2 0.02 0.06 -0.03 -0.04 2.34 2.34 2br6A1 GLU 93 HG3 0.04 0.03 -0.05 -0.04 2.34 2.32 2br6A1 PRO 94 HA 0.26 0.09 0.30 -0.51 4.44 4.58 2br6A1 PRO 94 HB2 -0.07 -0.05 0.13 -0.04 2.28 2.25 2br6A1 PRO 94 HB3 -0.35 0.09 0.02 -0.04 2.02 1.74 2br6A1 PRO 94 HG2 -0.19 0.08 0.14 -0.04 2.03 2.02 2br6A1 PRO 94 HG3 -0.37 0.01 0.05 -0.04 2.03 1.68 2br6A1 PRO 94 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 2br6A1 PRO 94 HD3 -0.05 0.18 0.19 -0.04 3.65 3.92 2br6A1 ASP 95 H 0.02 0.08 -0.23 -0.55 8.40 7.73 2br6A1 ASP 95 HA 0.03 0.08 0.36 -0.75 4.63 4.35 2br6A1 ASP 95 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 2br6A1 ASP 95 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 2br6A1 ASP 96 H 0.04 0.35 -0.39 -0.55 8.40 7.85 2br6A1 ASP 96 HA -0.02 0.07 0.55 -0.75 4.63 4.47 2br6A1 ASP 96 HB2 0.01 0.13 0.05 -0.04 2.71 2.87 2br6A1 ASP 96 HB3 -0.09 -0.00 0.05 -0.04 2.70 2.62 2br6A1 LEU 97 H -0.02 0.31 -0.27 -0.55 8.37 7.84 2br6A1 LEU 97 HA -0.21 0.06 0.44 -0.75 4.35 3.89 2br6A1 LEU 97 HB2 -0.01 0.14 0.07 -0.04 1.64 1.81 2br6A1 LEU 97 HB3 -0.14 0.01 -0.16 -0.04 1.64 1.31 2br6A1 LEU 97 HG -0.14 -0.05 -0.08 -0.04 1.64 1.32 2br6A1 LEU 97 HD13 -0.16 -0.02 -0.22 -0.04 0.93 0.49 2br6A1 LEU 97 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.72 2br6A1 LEU 98 H -0.15 0.70 0.32 -0.55 8.37 8.69 2br6A1 LEU 98 HA -0.23 0.08 0.54 -0.75 4.35 3.99 2br6A1 LEU 98 HB2 -0.14 0.00 -0.04 -0.04 1.64 1.43 2br6A1 LEU 98 HB3 -0.09 -0.02 -0.10 -0.04 1.64 1.38 2br6A1 LEU 98 HG -0.76 -0.01 -0.25 -0.04 1.64 0.58 2br6A1 LEU 98 HD13 -0.21 0.05 -0.00 -0.04 0.93 0.73 2br6A1 LEU 98 HD23 0.04 -0.04 -0.26 -0.04 0.89 0.59 2br6A1 TYR 99 H -0.03 0.23 0.16 -0.55 8.29 8.10 2br6A1 TYR 99 HA -0.06 0.31 0.70 -0.75 4.56 4.75 2br6A1 TYR 99 HB2 -0.04 -0.14 -0.09 -0.04 3.06 2.76 2br6A1 TYR 99 HB3 -0.04 0.05 -0.11 -0.04 2.98 2.84 2br6A1 TYR 99 HD2 -0.02 -0.00 -0.09 -0.04 7.15 7.00 2br6A1 TYR 99 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.73 2br6A1 ILE 100 H 0.02 0.72 0.22 -0.55 8.25 8.66 2br6A1 ILE 100 HA -0.15 0.20 0.87 -0.75 4.18 4.34 2br6A1 ILE 100 HB -0.11 -0.06 0.05 -0.04 1.89 1.73 2br6A1 ILE 100 HG12 -0.25 0.05 -0.22 -0.04 1.49 1.03 2br6A1 ILE 100 HG13 -0.54 0.00 -0.10 -0.04 1.21 0.53 2br6A1 ILE 100 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.51 2br6A1 ILE 100 HD13 -0.97 0.01 -0.08 -0.04 0.88 -0.20 2br6A1 ILE 101 H -0.04 0.82 0.34 -0.55 8.25 8.82 2br6A1 ILE 101 HA -0.02 0.21 0.97 -0.75 4.18 4.58 2br6A1 ILE 101 HB -0.01 -0.04 0.11 -0.04 1.89 1.91 2br6A1 ILE 101 HG12 -0.05 0.04 -0.10 -0.04 1.49 1.33 2br6A1 ILE 101 HG13 -0.01 -0.02 -0.40 -0.04 1.21 0.74 2br6A1 ILE 101 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.59 2br6A1 ILE 101 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.61 2br6A1 SER 102 H 0.02 0.76 0.14 -0.55 8.46 8.84 2br6A1 SER 102 HA 0.07 0.07 0.95 -0.75 4.49 4.82 2br6A1 SER 102 HB2 0.07 0.06 0.05 -0.04 3.95 4.10 2br6A1 SER 102 HB3 0.09 -0.03 -0.12 -0.04 3.93 3.83 2br6A1 SER 103 H 0.09 0.19 0.12 -0.55 8.46 8.31 2br6A1 SER 103 HA -0.08 0.17 0.53 -0.75 4.49 4.35 2br6A1 SER 103 HB2 -0.20 0.04 0.15 -0.04 3.95 3.90 2br6A1 SER 103 HB3 0.05 0.05 0.15 -0.04 3.93 4.13 2br6A1 HIS 104 H 0.13 0.30 -0.02 -0.55 8.41 8.28 2br6A1 HIS 104 HA 0.01 0.15 0.21 -0.75 4.63 4.24 2br6A1 HIS 104 HB2 -0.03 -0.14 0.07 -0.04 3.26 3.13 2br6A1 HIS 104 HB3 -0.03 0.17 0.02 -0.04 3.20 3.32 2br6A1 HIS 104 HD2 -0.89 0.02 -0.09 -0.04 6.97 5.96 2br6A1 HIS 104 HE1 -1.35 0.06 -0.07 -0.04 7.75 6.34 2br6A1 LEU 105 H 0.21 0.11 0.01 -0.55 8.37 8.16 2br6A1 LEU 105 HA 0.12 0.27 0.74 -0.75 4.35 4.74 2br6A1 LEU 105 HB2 0.13 -0.04 0.01 -0.04 1.64 1.70 2br6A1 LEU 105 HB3 0.19 0.17 0.12 -0.04 1.64 2.08 2br6A1 LEU 105 HG 0.08 -0.19 -0.26 -0.04 1.64 1.23 2br6A1 LEU 105 HD13 -0.02 0.06 -0.10 -0.04 0.93 0.83 2br6A1 LEU 105 HD23 0.14 0.09 -0.13 -0.04 0.89 0.95 2br6A1 HIS 106 H -0.22 -0.01 -0.30 -0.55 8.41 7.33 2br6A1 HIS 106 HA 0.01 0.17 0.53 -0.75 4.63 4.59 2br6A1 HIS 106 HB2 -0.22 -0.01 -0.02 -0.04 3.26 2.97 2br6A1 HIS 106 HB3 0.11 -0.02 0.01 -0.04 3.20 3.27 2br6A1 HIS 106 HD2 -0.35 0.05 -0.13 -0.04 6.97 6.49 2br6A1 HIS 106 HE1 -0.31 0.16 -0.06 -0.04 7.75 7.50 2br6A1 PHE 107 H 0.38 0.23 0.17 -0.55 8.34 8.57 2br6A1 PHE 107 HA 0.09 0.09 0.17 -0.75 4.62 4.22 2br6A1 PHE 107 HB2 0.04 0.00 0.14 -0.04 3.15 3.29 2br6A1 PHE 107 HB3 0.02 0.07 0.20 -0.04 3.06 3.31 2br6A1 PHE 107 HD2 -0.00 -0.03 -0.01 -0.04 7.28 7.20 2br6A1 PHE 107 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 2br6A1 PHE 107 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 2br6A1 ASP 108 H -0.62 0.05 -0.35 -0.55 8.40 6.93 2br6A1 ASP 108 HA -0.40 0.15 0.41 -0.75 4.63 4.03 2br6A1 ASP 108 HB2 -0.38 0.06 0.03 -0.04 2.71 2.38 2br6A1 ASP 108 HB3 -0.85 0.02 -0.05 -0.04 2.70 1.78 2br6A1 HIS 109 H 0.01 0.41 -0.33 -0.55 8.41 7.96 2br6A1 HIS 109 HA 0.00 0.19 1.04 -0.75 4.63 5.11 2br6A1 HIS 109 HB2 -0.24 0.08 -0.02 -0.04 3.26 3.05 2br6A1 HIS 109 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.24 2br6A1 HIS 109 HD2 -0.02 -0.15 -0.26 -0.04 6.97 6.50 2br6A1 HIS 109 HE1 0.15 0.03 -0.04 -0.04 7.75 7.85 2br6A1 ALA 110 H 0.09 0.23 0.01 -0.55 8.40 8.18 2br6A1 ALA 110 HA 0.11 0.12 0.86 -0.75 4.34 4.68 2br6A1 ALA 110 HB3 0.13 0.06 0.05 -0.04 1.41 1.62 2br6A1 GLY 111 H 0.07 0.51 -0.02 -0.55 8.43 8.45 2br6A1 GLY 111 HA2 0.12 -0.05 0.13 -0.51 4.01 3.71 2br6A1 GLY 111 HA3 0.10 0.05 0.09 -0.51 4.01 3.75 2br6A1 GLY 112 H 0.09 0.16 -0.63 -0.55 8.43 7.50 2br6A1 GLY 112 HA2 0.06 0.01 0.62 -0.51 4.01 4.20 2br6A1 GLY 112 HA3 0.12 0.23 0.27 -0.51 4.01 4.11 2br6A1 ASN 113 H 0.13 0.57 -0.41 -0.55 8.53 8.28 2br6A1 ASN 113 HA 0.30 0.04 0.19 -0.75 4.76 4.53 2br6A1 ASN 113 HB2 0.14 0.27 0.16 -0.04 2.88 3.40 2br6A1 ASN 113 HB3 0.13 -0.00 -0.05 -0.04 2.79 2.82 2br6A1 ASN 113 HD21 0.14 -0.07 -0.06 -0.04 7.03 6.99 2br6A1 ASN 113 HD22 0.20 0.06 -0.06 -0.04 7.74 7.91 2br6A1 GLY 114 H 0.07 0.18 -0.28 -0.55 8.43 7.86 2br6A1 GLY 114 HA2 0.03 0.08 0.21 -0.51 4.01 3.82 2br6A1 GLY 114 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 2br6A1 ALA 115 H -0.06 0.39 -0.48 -0.55 8.40 7.70 2br6A1 ALA 115 HA -0.21 0.01 0.40 -0.75 4.34 3.79 2br6A1 ALA 115 HB3 -0.55 -0.00 0.05 -0.04 1.41 0.86 2br6A1 PHE 116 H 0.04 0.55 -0.41 -0.55 8.34 7.97 2br6A1 PHE 116 HA -0.02 0.00 0.72 -0.75 4.62 4.57 2br6A1 PHE 116 HB2 -0.03 0.11 0.13 -0.04 3.15 3.31 2br6A1 PHE 116 HB3 -0.03 -0.00 -0.02 -0.04 3.06 2.96 2br6A1 PHE 116 HD2 -0.01 0.11 -0.03 -0.04 7.28 7.30 2br6A1 PHE 116 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 2br6A1 PHE 116 HZ -0.01 0.00 -0.12 -0.04 7.32 7.15 2br6A1 THR 117 H 0.01 0.12 0.09 -0.55 8.28 7.95 2br6A1 THR 117 HA -0.00 0.20 0.74 -0.75 4.39 4.58 2br6A1 THR 117 HB -0.00 0.03 0.07 -0.04 4.32 4.37 2br6A1 THR 117 HG23 -0.02 0.01 -0.17 -0.04 1.22 0.99 2br6A1 ASN 118 H 0.03 -0.11 -0.01 -0.55 8.53 7.90 2br6A1 ASN 118 HA -0.01 0.23 0.90 -0.75 4.76 5.13 2br6A1 ASN 118 HB2 0.01 -0.05 0.06 -0.04 2.88 2.85 2br6A1 ASN 118 HB3 -0.01 0.06 0.00 -0.04 2.79 2.80 2br6A1 ASN 118 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.92 2br6A1 ASN 118 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 2br6A1 THR 119 H 0.05 -0.17 -0.05 -0.55 8.28 7.56 2br6A1 THR 119 HA -0.04 0.22 0.34 -0.75 4.39 4.16 2br6A1 THR 119 HB 0.05 -0.14 -0.10 -0.04 4.32 4.09 2br6A1 THR 119 HG23 -0.08 0.09 -0.46 -0.04 1.22 0.73 2br6A1 PRO 120 HA 0.01 0.41 0.61 -0.51 4.44 4.95 2br6A1 PRO 120 HB2 0.33 -0.07 0.08 -0.04 2.28 2.58 2br6A1 PRO 120 HB3 0.11 0.00 0.04 -0.04 2.02 2.12 2br6A1 PRO 120 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 2br6A1 PRO 120 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2br6A1 PRO 120 HD2 -0.15 0.34 0.30 -0.04 3.68 4.13 2br6A1 PRO 120 HD3 -0.08 0.14 0.27 -0.04 3.65 3.94 2br6A1 ILE 121 H -0.03 0.53 0.17 -0.55 8.25 8.38 2br6A1 ILE 121 HA 0.00 0.16 0.86 -0.75 4.18 4.45 2br6A1 ILE 121 HB -0.08 -0.07 -0.03 -0.04 1.89 1.67 2br6A1 ILE 121 HG12 -0.04 -0.06 -0.12 -0.04 1.49 1.22 2br6A1 ILE 121 HG13 -0.06 0.24 -0.24 -0.04 1.21 1.12 2br6A1 ILE 121 HG23 0.09 -0.03 -0.27 -0.04 0.93 0.69 2br6A1 ILE 121 HD13 -0.10 0.01 -0.08 -0.04 0.88 0.67 2br6A1 ILE 122 H 0.01 0.83 0.30 -0.55 8.25 8.83 2br6A1 ILE 122 HA -0.07 0.33 0.75 -0.75 4.18 4.45 2br6A1 ILE 122 HB -0.08 -0.06 0.20 -0.04 1.89 1.91 2br6A1 ILE 122 HG12 -0.18 0.02 -0.05 -0.04 1.49 1.24 2br6A1 ILE 122 HG13 -0.05 0.07 -0.06 -0.04 1.21 1.13 2br6A1 ILE 122 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2br6A1 ILE 122 HD13 -0.52 -0.01 -0.09 -0.04 0.88 0.22 2br6A1 VAL 123 H -0.07 0.55 0.32 -0.55 8.24 8.50 2br6A1 VAL 123 HA 0.00 0.21 0.79 -0.75 4.13 4.38 2br6A1 VAL 123 HB 0.10 0.05 -0.29 -0.04 2.12 1.93 2br6A1 VAL 123 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 2br6A1 VAL 123 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 2br6A1 GLN 124 H 0.01 0.23 0.14 -0.55 8.47 8.31 2br6A1 GLN 124 HA -0.09 0.23 0.61 -0.75 4.36 4.35 2br6A1 GLN 124 HB2 0.09 0.01 0.24 -0.04 2.15 2.44 2br6A1 GLN 124 HB3 0.02 -0.18 0.11 -0.04 2.02 1.93 2br6A1 GLN 124 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 2br6A1 GLN 124 HG3 0.29 0.19 -0.06 -0.04 2.39 2.77 2br6A1 GLN 124 HE21 -0.09 0.48 -0.04 -0.04 6.97 7.27 2br6A1 GLN 124 HE22 0.04 0.01 -0.15 -0.04 7.69 7.56 2br6A1 ARG 125 H -0.10 0.83 0.43 -0.55 8.46 9.07 2br6A1 ARG 125 HA -0.01 0.08 0.41 -0.75 4.34 4.07 2br6A1 ARG 125 HB2 -0.07 0.14 0.06 -0.04 1.90 1.99 2br6A1 ARG 125 HB3 -0.06 -0.07 0.12 -0.04 1.80 1.76 2br6A1 ARG 125 HG2 0.01 -0.04 -0.18 -0.04 1.67 1.42 2br6A1 ARG 125 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 2br6A1 ARG 125 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 2br6A1 ARG 125 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.16 2br6A1 THR 126 H -0.00 0.13 -0.13 -0.55 8.28 7.72 2br6A1 THR 126 HA 0.02 0.12 0.33 -0.75 4.39 4.10 2br6A1 THR 126 HB 0.07 0.03 -0.10 -0.04 4.32 4.27 2br6A1 THR 126 HG23 0.06 0.02 0.02 -0.04 1.22 1.28 2br6A1 GLU 127 H 0.05 0.18 -0.35 -0.55 8.60 7.93 2br6A1 GLU 127 HA -0.04 -0.04 0.53 -0.75 4.29 3.99 2br6A1 GLU 127 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 2br6A1 GLU 127 HB3 0.04 0.19 0.08 -0.04 1.99 2.27 2br6A1 GLU 127 HG2 0.10 0.06 -0.07 -0.04 2.34 2.38 2br6A1 GLU 127 HG3 -0.01 0.11 -0.19 -0.04 2.34 2.22 2br6A1 TYR 128 H 0.06 0.61 -0.06 -0.55 8.29 8.35 2br6A1 TYR 128 HA -0.23 0.07 0.33 -0.75 4.56 3.97 2br6A1 TYR 128 HB2 -0.20 0.00 -0.04 -0.04 3.06 2.78 2br6A1 TYR 128 HB3 -0.15 0.03 0.12 -0.04 2.98 2.94 2br6A1 TYR 128 HD2 -0.42 -0.02 -0.08 -0.04 7.15 6.60 2br6A1 TYR 128 HE2 -0.53 0.04 -0.08 -0.04 6.85 6.24 2br6A1 GLU 129 H 0.02 0.64 -0.07 -0.55 8.60 8.65 2br6A1 GLU 129 HA -0.22 0.07 0.33 -0.75 4.29 3.72 2br6A1 GLU 129 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 2br6A1 GLU 129 HB3 0.01 -0.02 0.00 -0.04 1.99 1.95 2br6A1 GLU 129 HG2 0.08 0.00 -0.00 -0.04 2.34 2.38 2br6A1 GLU 129 HG3 0.14 0.12 0.09 -0.04 2.34 2.64 2br6A1 ALA 130 H -0.13 0.33 -0.37 -0.55 8.40 7.69 2br6A1 ALA 130 HA -0.07 0.02 0.52 -0.75 4.34 4.06 2br6A1 ALA 130 HB3 -0.16 -0.00 0.16 -0.04 1.41 1.37 2br6A1 ALA 131 H -0.48 0.57 -0.18 -0.55 8.40 7.76 2br6A1 ALA 131 HA -1.09 -0.04 0.33 -0.75 4.34 2.79 2br6A1 ALA 131 HB3 -0.58 0.00 0.04 -0.04 1.41 0.83 2br6A1 LEU 132 H -0.40 0.31 -0.38 -0.55 8.37 7.35 2br6A1 LEU 132 HA -0.35 0.09 0.49 -0.75 4.35 3.82 2br6A1 LEU 132 HB2 -0.41 0.14 0.09 -0.04 1.64 1.41 2br6A1 LEU 132 HB3 -0.62 -0.07 0.08 -0.04 1.64 0.99 2br6A1 LEU 132 HG -0.86 0.15 -0.02 -0.04 1.64 0.87 2br6A1 LEU 132 HD13 -0.44 -0.04 -0.05 -0.04 0.93 0.37 2br6A1 LEU 132 HD23 -0.38 0.00 -0.02 -0.04 0.89 0.44 2br6A1 HIS 133 H -0.12 0.28 -0.39 -0.55 8.41 7.64 2br6A1 HIS 133 HA -0.03 0.19 0.97 -0.75 4.63 5.00 2br6A1 HIS 133 HB2 -0.05 0.01 0.06 -0.04 3.26 3.23 2br6A1 HIS 133 HB3 -0.02 -0.09 0.01 -0.04 3.20 3.07 2br6A1 HIS 133 HD2 -0.11 0.27 -0.02 -0.04 6.97 7.07 2br6A1 HIS 133 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 2br6A1 ARG 134 H 0.06 0.69 0.26 -0.55 8.46 8.92 2br6A1 ARG 134 HA 0.12 0.05 0.52 -0.75 4.34 4.28 2br6A1 ARG 134 HB2 0.37 0.07 0.09 -0.04 1.90 2.38 2br6A1 ARG 134 HB3 0.21 -0.15 0.05 -0.04 1.80 1.86 2br6A1 ARG 134 HG2 0.11 0.02 0.03 -0.04 1.67 1.79 2br6A1 ARG 134 HG3 0.06 0.08 0.14 -0.04 1.67 1.91 2br6A1 ARG 134 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 2br6A1 ARG 134 HD3 -0.05 -0.06 0.04 -0.04 3.22 3.11 2br6A1 GLU 135 H 0.09 0.10 0.21 -0.55 8.60 8.46 2br6A1 GLU 135 HA 0.06 0.18 0.26 -0.75 4.29 4.04 2br6A1 GLU 135 HB2 0.05 0.03 0.17 -0.04 2.09 2.29 2br6A1 GLU 135 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 2br6A1 GLU 135 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 2br6A1 GLU 135 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 2br6A1 GLU 136 H 0.04 0.01 -0.20 -0.55 8.60 7.90 2br6A1 GLU 136 HA -0.05 0.10 0.31 -0.75 4.29 3.89 2br6A1 GLU 136 HB2 -0.18 -0.02 0.11 -0.04 2.09 1.96 2br6A1 GLU 136 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.95 2br6A1 GLU 136 HG2 -0.62 0.08 -0.24 -0.04 2.34 1.52 2br6A1 GLU 136 HG3 -0.31 -0.05 -0.05 -0.04 2.34 1.89 2br6A1 TYR 137 H 0.17 0.41 -0.53 -0.55 8.29 7.79 2br6A1 TYR 137 HA 0.09 -0.04 0.65 -0.75 4.56 4.52 2br6A1 TYR 137 HB2 0.01 0.28 0.10 -0.04 3.06 3.41 2br6A1 TYR 137 HB3 0.03 0.08 -0.07 -0.04 2.98 2.98 2br6A1 TYR 137 HD2 0.07 0.19 -0.10 -0.04 7.15 7.26 2br6A1 TYR 137 HE2 0.05 -0.18 -0.21 -0.04 6.85 6.47 2br6A1 MET 138 H 0.15 0.06 0.19 -0.55 8.47 8.32 2br6A1 MET 138 HA 0.05 0.17 0.56 -0.75 4.52 4.56 2br6A1 MET 138 HB2 0.12 -0.06 0.11 -0.04 2.15 2.28 2br6A1 MET 138 HB3 0.06 -0.09 0.08 -0.04 2.03 2.03 2br6A1 MET 138 HG2 -0.02 0.09 0.02 -0.04 2.63 2.68 2br6A1 MET 138 HG3 0.03 0.06 0.09 -0.04 2.56 2.71 2br6A1 MET 138 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2br6A1 LYS 139 H 0.04 0.17 0.15 -0.55 8.42 8.23 2br6A1 LYS 139 HA 0.03 0.21 0.22 -0.75 4.32 4.03 2br6A1 LYS 139 HB2 0.01 0.08 0.11 -0.04 1.87 2.04 2br6A1 LYS 139 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 2br6A1 LYS 139 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 2br6A1 LYS 139 HG3 0.02 -0.05 -0.18 -0.04 1.46 1.20 2br6A1 LYS 139 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 2br6A1 LYS 139 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 2br6A1 LYS 139 HE2 -0.04 0.11 -0.01 -0.04 2.99 3.00 2br6A1 LYS 139 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2br6A1 GLU 140 H 0.06 0.05 -0.21 -0.55 8.60 7.95 2br6A1 GLU 140 HA 0.06 0.05 0.36 -0.75 4.29 4.00 2br6A1 GLU 140 HB2 0.09 -0.03 0.02 -0.04 2.09 2.12 2br6A1 GLU 140 HB3 0.08 0.15 0.12 -0.04 1.99 2.29 2br6A1 GLU 140 HG2 0.05 -0.07 0.11 -0.04 2.34 2.38 2br6A1 GLU 140 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 2br6A1 CYS 141 H 0.12 0.44 -0.59 -0.55 8.50 7.92 2br6A1 CYS 141 HA 0.14 0.26 0.64 -0.75 4.58 4.86 2br6A1 CYS 141 HB2 0.21 0.14 0.00 -0.04 2.97 3.28 2br6A1 CYS 141 HB3 0.20 -0.00 0.07 -0.04 2.97 3.20 2br6A1 ILE 142 H 0.09 0.51 -0.28 -0.55 8.25 8.02 2br6A1 ILE 142 HA 0.13 0.11 0.55 -0.75 4.18 4.22 2br6A1 ILE 142 HB -0.05 -0.03 -0.28 -0.04 1.89 1.49 2br6A1 ILE 142 HG12 -0.31 -0.04 -0.38 -0.04 1.49 0.72 2br6A1 ILE 142 HG13 -0.18 -0.01 -0.04 -0.04 1.21 0.93 2br6A1 ILE 142 HG23 -0.02 0.08 -0.15 -0.04 0.93 0.79 2br6A1 ILE 142 HD13 -0.32 -0.00 -0.07 -0.04 0.88 0.45 2br6A1 LEU 143 H 0.14 0.09 -0.14 -0.55 8.37 7.91 2br6A1 LEU 143 HA 0.02 0.09 0.48 -0.75 4.35 4.19 2br6A1 LEU 143 HB2 0.08 -0.01 0.01 -0.04 1.64 1.68 2br6A1 LEU 143 HB3 0.03 -0.04 0.00 -0.04 1.64 1.59 2br6A1 LEU 143 HG 0.06 0.11 0.01 -0.04 1.64 1.77 2br6A1 LEU 143 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2br6A1 LEU 143 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2br6A1 PRO 144 HA 0.03 0.15 0.17 -0.51 4.44 4.28 2br6A1 PRO 144 HB2 -0.76 0.02 -0.02 -0.04 2.28 1.49 2br6A1 PRO 144 HB3 -0.21 0.05 0.11 -0.04 2.02 1.92 2br6A1 PRO 144 HG2 -0.78 0.01 0.06 -0.04 2.03 1.28 2br6A1 PRO 144 HG3 -0.26 0.02 0.08 -0.04 2.03 1.84 2br6A1 PRO 144 HD2 -0.08 0.03 0.17 -0.04 3.68 3.76 2br6A1 PRO 144 HD3 -0.08 0.16 0.24 -0.04 3.65 3.94 2br6A1 HIS 145 H -0.02 0.04 -0.24 -0.55 8.41 7.64 2br6A1 HIS 145 HA 0.08 0.30 0.82 -0.75 4.63 5.07 2br6A1 HIS 145 HB2 0.03 -0.03 0.03 -0.04 3.26 3.24 2br6A1 HIS 145 HB3 0.02 0.03 0.13 -0.04 3.20 3.34 2br6A1 HIS 145 HD2 0.06 0.17 -0.18 -0.04 6.97 6.97 2br6A1 HIS 145 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2br6A1 LEU 146 H -0.00 0.13 -0.26 -0.55 8.37 7.69 2br6A1 LEU 146 HA -0.09 0.15 0.54 -0.75 4.35 4.19 2br6A1 LEU 146 HB2 -0.96 -0.02 -0.12 -0.04 1.64 0.50 2br6A1 LEU 146 HB3 -0.30 0.11 0.02 -0.04 1.64 1.43 2br6A1 LEU 146 HG -0.05 -0.07 -0.15 -0.04 1.64 1.33 2br6A1 LEU 146 HD13 -0.02 0.02 -0.22 -0.04 0.93 0.67 2br6A1 LEU 146 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 2br6A1 ASN 147 H -0.15 0.24 -0.07 -0.55 8.53 8.00 2br6A1 ASN 147 HA -0.05 0.14 0.52 -0.75 4.76 4.62 2br6A1 ASN 147 HB2 -0.03 0.07 -0.08 -0.04 2.88 2.79 2br6A1 ASN 147 HB3 -0.05 0.11 -0.26 -0.04 2.79 2.55 2br6A1 ASN 147 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.87 2br6A1 ASN 147 HD22 -0.02 0.44 -0.10 -0.04 7.74 8.02 2br6A1 TYR 148 H -0.08 0.41 -0.13 -0.55 8.29 7.95 2br6A1 TYR 148 HA -0.05 0.09 0.46 -0.75 4.56 4.31 2br6A1 TYR 148 HB2 -0.20 0.00 0.05 -0.04 3.06 2.88 2br6A1 TYR 148 HB3 -0.27 -0.06 -0.11 -0.04 2.98 2.50 2br6A1 TYR 148 HD2 -0.00 0.07 -0.07 -0.04 7.15 7.11 2br6A1 TYR 148 HE2 0.11 0.06 -0.12 -0.04 6.85 6.86 2br6A1 LYS 149 H 0.04 0.81 0.16 -0.55 8.42 8.88 2br6A1 LYS 149 HA -0.04 0.13 0.78 -0.75 4.32 4.44 2br6A1 LYS 149 HB2 0.03 0.06 -0.06 -0.04 1.87 1.86 2br6A1 LYS 149 HB3 -0.03 -0.06 -0.07 -0.04 1.79 1.59 2br6A1 LYS 149 HG2 -0.18 -0.07 -0.17 -0.04 1.46 1.00 2br6A1 LYS 149 HG3 -0.06 0.02 -0.04 -0.04 1.46 1.34 2br6A1 LYS 149 HD2 0.12 0.04 -0.03 -0.04 1.69 1.77 2br6A1 LYS 149 HD3 0.03 -0.00 -0.07 -0.04 1.68 1.59 2br6A1 LYS 149 HE2 0.13 0.04 -0.03 -0.04 2.99 3.09 2br6A1 LYS 149 HE3 -0.07 -0.04 -0.07 -0.04 2.99 2.77 2br6A1 ILE 150 H -0.12 0.20 -0.02 -0.55 8.25 7.77 2br6A1 ILE 150 HA -0.16 0.22 0.62 -0.75 4.18 4.10 2br6A1 ILE 150 HB -0.17 0.00 0.10 -0.04 1.89 1.79 2br6A1 ILE 150 HG12 -0.55 -0.01 -0.11 -0.04 1.49 0.77 2br6A1 ILE 150 HG13 -0.29 -0.02 -0.21 -0.04 1.21 0.65 2br6A1 ILE 150 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 2br6A1 ILE 150 HD13 -0.64 0.01 -0.04 -0.04 0.88 0.16 2br6A1 ILE 151 H -0.17 0.56 0.39 -0.55 8.25 8.48 2br6A1 ILE 151 HA -0.21 0.23 0.91 -0.75 4.18 4.35 2br6A1 ILE 151 HB -0.38 0.01 -0.04 -0.04 1.89 1.44 2br6A1 ILE 151 HG12 -0.23 0.06 -0.17 -0.04 1.49 1.10 2br6A1 ILE 151 HG13 -0.18 -0.17 -0.29 -0.04 1.21 0.53 2br6A1 ILE 151 HG23 -0.76 0.04 -0.27 -0.04 0.93 -0.09 2br6A1 ILE 151 HD13 -0.19 0.04 -0.22 -0.04 0.88 0.47 2br6A1 GLU 152 H -0.15 0.32 0.07 -0.55 8.60 8.31 2br6A1 GLU 152 HA -0.25 -0.04 0.88 -0.75 4.29 4.12 2br6A1 GLU 152 HB2 -0.10 0.06 0.14 -0.04 2.09 2.14 2br6A1 GLU 152 HB3 -0.15 -0.01 0.05 -0.04 1.99 1.85 2br6A1 GLU 152 HG2 -0.08 0.02 -0.04 -0.04 2.34 2.20 2br6A1 GLU 152 HG3 -0.11 -0.02 -0.15 -0.04 2.34 2.02 2br6A1 GLY 153 H -0.56 0.05 0.10 -0.55 8.43 7.47 2br6A1 GLY 153 HA2 -0.37 -0.01 0.33 -0.51 4.01 3.45 2br6A1 GLY 153 HA3 -0.13 0.15 0.64 -0.51 4.01 4.17 2br6A1 ASP 154 H 0.03 0.09 0.20 -0.55 8.40 8.18 2br6A1 ASP 154 HA 0.09 0.13 0.47 -0.75 4.63 4.57 2br6A1 ASP 154 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 2br6A1 ASP 154 HB3 0.03 0.05 0.06 -0.04 2.70 2.79 2br6A1 TYR 155 H 0.09 0.41 0.26 -0.55 8.29 8.50 2br6A1 TYR 155 HA -0.04 0.10 0.76 -0.75 4.56 4.63 2br6A1 TYR 155 HB2 -0.06 0.10 -0.51 -0.04 3.06 2.56 2br6A1 TYR 155 HB3 -0.05 -0.07 -0.09 -0.04 2.98 2.72 2br6A1 TYR 155 HD2 -0.08 -0.05 -0.19 -0.04 7.15 6.79 2br6A1 TYR 155 HE2 -0.14 -0.02 -0.08 -0.04 6.85 6.57 2br6A1 GLU 156 H -0.46 0.18 0.11 -0.55 8.60 7.89 2br6A1 GLU 156 HA -0.16 0.13 1.06 -0.75 4.29 4.56 2br6A1 GLU 156 HB2 -0.13 -0.04 0.04 -0.04 2.09 1.91 2br6A1 GLU 156 HB3 -0.25 -0.00 0.09 -0.04 1.99 1.79 2br6A1 GLU 156 HG2 -0.15 0.00 -0.56 -0.04 2.34 1.59 2br6A1 GLU 156 HG3 -0.09 0.18 -0.10 -0.04 2.34 2.29 2br6A1 VAL 157 H -0.11 0.52 0.26 -0.55 8.24 8.36 2br6A1 VAL 157 HA -0.12 0.06 0.42 -0.75 4.13 3.74 2br6A1 VAL 157 HB -0.07 -0.02 0.08 -0.04 2.12 2.07 2br6A1 VAL 157 HG13 -0.31 0.00 -0.20 -0.04 0.97 0.41 2br6A1 VAL 157 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2br6A1 VAL 158 H -0.05 0.28 0.18 -0.55 8.24 8.09 2br6A1 VAL 158 HA -0.02 0.18 0.43 -0.75 4.13 3.98 2br6A1 VAL 158 HB 0.03 0.01 0.10 -0.04 2.12 2.21 2br6A1 VAL 158 HG13 0.15 0.00 -0.16 -0.04 0.97 0.91 2br6A1 VAL 158 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 2br6A1 PRO 159 HA -0.02 -0.02 0.53 -0.51 4.44 4.42 2br6A1 PRO 159 HB2 -0.01 0.01 0.15 -0.04 2.28 2.39 2br6A1 PRO 159 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.13 2br6A1 PRO 159 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2br6A1 PRO 159 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2br6A1 PRO 159 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 2br6A1 PRO 159 HD3 -0.01 0.18 0.14 -0.04 3.65 3.91 2br6A1 GLY 160 H -0.00 0.06 0.18 -0.55 8.43 8.12 2br6A1 GLY 160 HA2 -0.01 -0.04 0.43 -0.51 4.01 3.88 2br6A1 GLY 160 HA3 -0.02 0.16 0.67 -0.51 4.01 4.31 2br6A1 VAL 161 H -0.02 0.57 -0.13 -0.55 8.24 8.12 2br6A1 VAL 161 HA -0.03 0.19 1.06 -0.75 4.13 4.59 2br6A1 VAL 161 HB -0.03 -0.15 0.11 -0.04 2.12 2.01 2br6A1 VAL 161 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 2br6A1 VAL 161 HG23 -0.03 0.03 -0.25 -0.04 0.95 0.65 2br6A1 GLN 162 H 0.03 0.66 0.32 -0.55 8.47 8.93 2br6A1 GLN 162 HA -0.00 0.17 1.21 -0.75 4.36 4.98 2br6A1 GLN 162 HB2 0.17 0.07 0.08 -0.04 2.15 2.42 2br6A1 GLN 162 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 2br6A1 GLN 162 HG2 -0.02 -0.00 -0.08 -0.04 2.40 2.26 2br6A1 GLN 162 HG3 0.04 -0.11 -0.42 -0.04 2.39 1.86 2br6A1 GLN 162 HE21 0.00 0.02 -0.07 -0.04 6.97 6.88 2br6A1 GLN 162 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2br6A1 LEU 163 H 0.05 0.75 0.39 -0.55 8.37 9.02 2br6A1 LEU 163 HA 0.05 0.28 1.02 -0.75 4.35 4.94 2br6A1 LEU 163 HB2 0.12 -0.03 0.14 -0.04 1.64 1.83 2br6A1 LEU 163 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 2br6A1 LEU 163 HG 0.06 -0.03 -0.15 -0.04 1.64 1.48 2br6A1 LEU 163 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.77 2br6A1 LEU 163 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 2br6A1 LEU 164 H 0.07 0.70 0.17 -0.55 8.37 8.77 2br6A1 LEU 164 HA 0.08 0.07 0.84 -0.75 4.35 4.60 2br6A1 LEU 164 HB2 0.08 -0.04 -0.05 -0.04 1.64 1.59 2br6A1 LEU 164 HB3 0.07 0.07 -0.11 -0.04 1.64 1.63 2br6A1 LEU 164 HG 0.06 -0.04 -0.36 -0.04 1.64 1.26 2br6A1 LEU 164 HD13 0.04 0.01 -0.18 -0.04 0.93 0.76 2br6A1 LEU 164 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 2br6A1 TYR 165 H 0.20 0.11 -0.03 -0.55 8.29 8.02 2br6A1 TYR 165 HA 0.03 0.08 0.55 -0.75 4.56 4.48 2br6A1 TYR 165 HB2 0.03 -0.04 -0.12 -0.04 3.06 2.89 2br6A1 TYR 165 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 2br6A1 TYR 165 HD2 0.02 0.05 -0.02 -0.04 7.15 7.16 2br6A1 TYR 165 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.79 2br6A1 THR 166 H -0.06 0.54 0.30 -0.55 8.28 8.51 2br6A1 THR 166 HA -0.08 0.16 0.82 -0.75 4.39 4.54 2br6A1 THR 166 HB 0.09 -0.02 0.06 -0.04 4.32 4.41 2br6A1 THR 166 HG23 0.09 0.02 -0.31 -0.04 1.22 0.98 2br6A1 PRO 167 HA -0.06 -0.09 0.41 -0.51 4.44 4.19 2br6A1 PRO 167 HB2 -0.06 0.01 -0.03 -0.04 2.28 2.15 2br6A1 PRO 167 HB3 -0.30 0.08 0.08 -0.04 2.02 1.84 2br6A1 PRO 167 HG2 -0.19 0.03 -0.03 -0.04 2.03 1.79 2br6A1 PRO 167 HG3 -0.46 0.01 0.01 -0.04 2.03 1.55 2br6A1 PRO 167 HD2 -0.40 0.20 -0.07 -0.04 3.68 3.37 2br6A1 PRO 167 HD3 -1.72 0.02 -0.16 -0.04 3.65 1.74 2br6A1 GLY 168 H 0.06 0.51 0.01 -0.55 8.43 8.47 2br6A1 GLY 168 HA2 0.06 -0.01 0.26 -0.51 4.01 3.81 2br6A1 GLY 168 HA3 -0.01 0.21 0.63 -0.51 4.01 4.33 2br6A1 HIS 169 H 0.02 0.33 -0.06 -0.55 8.41 8.16 2br6A1 HIS 169 HA -0.09 0.08 0.57 -0.75 4.63 4.42 2br6A1 HIS 169 HB2 -0.08 0.24 0.10 -0.04 3.26 3.49 2br6A1 HIS 169 HB3 -0.30 -0.11 0.01 -0.04 3.20 2.75 2br6A1 HIS 169 HD2 0.01 0.42 0.24 -0.04 6.97 7.59 2br6A1 HIS 169 HE1 0.82 -0.08 -0.08 -0.04 7.75 8.37 2br6A1 SER 170 H 0.06 0.17 -0.03 -0.55 8.46 8.11 2br6A1 SER 170 HA 0.03 0.23 0.53 -0.75 4.49 4.53 2br6A1 SER 170 HB2 0.03 0.07 0.10 -0.04 3.95 4.11 2br6A1 SER 170 HB3 -0.24 0.07 -0.06 -0.04 3.93 3.67 2br6A1 PRO 171 HA -0.01 0.09 0.29 -0.51 4.44 4.31 2br6A1 PRO 171 HB2 -0.12 0.12 -0.06 -0.04 2.28 2.18 2br6A1 PRO 171 HB3 -0.22 0.08 0.06 -0.04 2.02 1.90 2br6A1 PRO 171 HG2 -0.43 0.09 0.09 -0.04 2.03 1.74 2br6A1 PRO 171 HG3 -1.76 0.07 0.06 -0.04 2.03 0.36 2br6A1 PRO 171 HD2 0.00 0.09 0.15 -0.04 3.68 3.87 2br6A1 PRO 171 HD3 -0.24 0.15 0.19 -0.04 3.65 3.71 2br6A1 GLY 172 H 0.05 0.05 -0.36 -0.55 8.43 7.63 2br6A1 GLY 172 HA2 0.30 0.26 0.77 -0.51 4.01 4.83 2br6A1 GLY 172 HA3 0.15 -0.19 0.19 -0.51 4.01 3.65 2br6A1 HIS 173 H 0.12 0.17 -0.21 -0.55 8.41 7.94 2br6A1 HIS 173 HA 0.01 0.23 0.45 -0.75 4.63 4.57 2br6A1 HIS 173 HB2 -0.10 -0.27 0.06 -0.04 3.26 2.92 2br6A1 HIS 173 HB3 -0.06 0.24 0.02 -0.04 3.20 3.36 2br6A1 HIS 173 HD2 -1.27 -0.09 -0.13 -0.04 6.97 5.43 2br6A1 HIS 173 HE1 -0.02 0.32 -0.11 -0.04 7.75 7.90 2br6A1 GLN 174 H -0.47 0.61 0.41 -0.55 8.47 8.47 2br6A1 GLN 174 HA 0.04 0.02 0.94 -0.75 4.36 4.60 2br6A1 GLN 174 HB2 0.06 0.05 -0.07 -0.04 2.15 2.15 2br6A1 GLN 174 HB3 0.14 -0.06 -0.09 -0.04 2.02 1.97 2br6A1 GLN 174 HG2 -0.05 0.19 0.24 -0.04 2.40 2.73 2br6A1 GLN 174 HG3 -0.05 -0.05 -0.10 -0.04 2.39 2.15 2br6A1 GLN 174 HE21 -0.03 -0.06 -0.28 -0.04 6.97 6.57 2br6A1 GLN 174 HE22 -0.01 0.42 -0.08 -0.04 7.69 7.99 2br6A1 SER 175 H 0.06 0.67 0.31 -0.55 8.46 8.95 2br6A1 SER 175 HA 0.00 0.12 0.72 -0.75 4.49 4.57 2br6A1 SER 175 HB2 0.08 -0.04 0.01 -0.04 3.95 3.97 2br6A1 SER 175 HB3 0.05 0.13 0.15 -0.04 3.93 4.22 2br6A1 LEU 176 H -0.04 0.64 0.30 -0.55 8.37 8.72 2br6A1 LEU 176 HA 0.00 0.28 1.07 -0.75 4.35 4.96 2br6A1 LEU 176 HB2 -0.18 -0.06 0.17 -0.04 1.64 1.53 2br6A1 LEU 176 HB3 -0.13 0.03 -0.08 -0.04 1.64 1.42 2br6A1 LEU 176 HG -0.18 -0.03 -0.08 -0.04 1.64 1.32 2br6A1 LEU 176 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.73 2br6A1 LEU 176 HD23 -0.06 0.01 -0.30 -0.04 0.89 0.49 2br6A1 PHE 177 H 0.12 0.73 0.29 -0.55 8.34 8.93 2br6A1 PHE 177 HA -0.05 0.27 0.97 -0.75 4.62 5.06 2br6A1 PHE 177 HB2 -0.02 -0.03 -0.06 -0.04 3.15 3.00 2br6A1 PHE 177 HB3 -0.02 -0.06 0.06 -0.04 3.06 3.00 2br6A1 PHE 177 HD2 -0.02 -0.05 -0.17 -0.04 7.28 7.00 2br6A1 PHE 177 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.14 2br6A1 PHE 177 HZ -0.01 0.05 -0.10 -0.04 7.32 7.22 2br6A1 ILE 178 H -0.51 0.74 0.35 -0.55 8.25 8.28 2br6A1 ILE 178 HA -0.15 0.31 0.99 -0.75 4.18 4.58 2br6A1 ILE 178 HB -0.21 -0.02 0.05 -0.04 1.89 1.67 2br6A1 ILE 178 HG12 -0.11 0.04 -0.03 -0.04 1.49 1.35 2br6A1 ILE 178 HG13 -0.13 -0.13 -0.49 -0.04 1.21 0.42 2br6A1 ILE 178 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.61 2br6A1 ILE 178 HD13 -0.20 -0.01 -0.13 -0.04 0.88 0.50 2br6A1 LYS 179 H -0.11 0.45 0.31 -0.55 8.42 8.51 2br6A1 LYS 179 HA -0.17 0.32 0.75 -0.75 4.32 4.46 2br6A1 LYS 179 HB2 -0.04 -0.04 0.15 -0.04 1.87 1.91 2br6A1 LYS 179 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.70 2br6A1 LYS 179 HG2 -0.11 0.03 -0.12 -0.04 1.46 1.22 2br6A1 LYS 179 HG3 -0.03 -0.06 -0.21 -0.04 1.46 1.13 2br6A1 LYS 179 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 2br6A1 LYS 179 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2br6A1 LYS 179 HE2 0.18 0.03 -0.06 -0.04 2.99 3.10 2br6A1 LYS 179 HE3 0.27 -0.04 -0.09 -0.04 2.99 3.09 2br6A1 THR 180 H -0.08 0.63 0.18 -0.55 8.28 8.46 2br6A1 THR 180 HA -0.05 0.28 1.08 -0.75 4.39 4.95 2br6A1 THR 180 HB -0.02 0.14 0.01 -0.04 4.32 4.41 2br6A1 THR 180 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 2br6A1 GLU 181 H -0.02 0.76 0.22 -0.55 8.60 9.02 2br6A1 GLU 181 HA -0.01 0.05 0.41 -0.75 4.29 4.00 2br6A1 GLU 181 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2br6A1 GLU 181 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 2br6A1 GLU 181 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 2br6A1 GLU 181 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2br6A1 GLN 182 H 0.03 0.08 -0.12 -0.55 8.47 7.92 2br6A1 GLN 182 HA 0.02 0.18 0.52 -0.75 4.36 4.32 2br6A1 GLN 182 HB2 0.06 -0.18 0.05 -0.04 2.15 2.04 2br6A1 GLN 182 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2br6A1 GLN 182 HG2 0.16 0.06 0.05 -0.04 2.40 2.62 2br6A1 GLN 182 HG3 0.19 0.03 0.01 -0.04 2.39 2.58 2br6A1 GLN 182 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.94 2br6A1 GLN 182 HE22 0.09 0.03 -0.04 -0.04 7.69 7.72 2br6A1 SER 183 H -0.00 -0.02 -0.21 -0.55 8.46 7.69 2br6A1 SER 183 HA -0.00 0.27 0.87 -0.75 4.49 4.88 2br6A1 SER 183 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 2br6A1 SER 183 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 2br6A1 GLY 184 H -0.02 0.34 0.01 -0.55 8.43 8.22 2br6A1 GLY 184 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 2br6A1 GLY 184 HA3 -0.02 0.11 0.68 -0.51 4.01 4.27 2br6A1 SER 185 H -0.04 0.20 0.22 -0.55 8.46 8.29 2br6A1 SER 185 HA -0.30 0.16 0.54 -0.75 4.49 4.13 2br6A1 SER 185 HB2 0.01 0.12 0.09 -0.04 3.95 4.12 2br6A1 SER 185 HB3 -0.13 -0.03 -0.05 -0.04 3.93 3.68 2br6A1 VAL 186 H -0.50 0.69 0.44 -0.55 8.24 8.32 2br6A1 VAL 186 HA -0.07 0.25 0.99 -0.75 4.13 4.55 2br6A1 VAL 186 HB -0.16 -0.06 0.09 -0.04 2.12 1.94 2br6A1 VAL 186 HG13 0.08 -0.02 -0.22 -0.04 0.97 0.78 2br6A1 VAL 186 HG23 -0.00 0.04 -0.24 -0.04 0.95 0.70 2br6A1 LEU 187 H -0.07 0.79 0.29 -0.55 8.37 8.82 2br6A1 LEU 187 HA -0.05 0.30 1.11 -0.75 4.35 4.96 2br6A1 LEU 187 HB2 0.11 0.01 -0.06 -0.04 1.64 1.67 2br6A1 LEU 187 HB3 -0.11 -0.02 0.05 -0.04 1.64 1.52 2br6A1 LEU 187 HG -0.14 -0.12 -0.38 -0.04 1.64 0.96 2br6A1 LEU 187 HD13 0.10 0.07 -0.13 -0.04 0.93 0.93 2br6A1 LEU 187 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 2br6A1 LEU 188 H -0.13 0.66 0.22 -0.55 8.37 8.58 2br6A1 LEU 188 HA -0.16 0.24 0.96 -0.75 4.35 4.64 2br6A1 LEU 188 HB2 -0.32 -0.07 0.22 -0.04 1.64 1.43 2br6A1 LEU 188 HB3 -0.51 -0.01 0.07 -0.04 1.64 1.15 2br6A1 LEU 188 HG -0.34 0.03 -0.13 -0.04 1.64 1.15 2br6A1 LEU 188 HD13 -1.16 0.00 -0.08 -0.04 0.93 -0.34 2br6A1 LEU 188 HD23 -0.44 0.02 -0.14 -0.04 0.89 0.29 2br6A1 THR 189 H -0.18 0.55 0.14 -0.55 8.28 8.25 2br6A1 THR 189 HA 0.00 0.06 0.37 -0.75 4.39 4.07 2br6A1 THR 189 HB 0.08 -0.10 -0.09 -0.04 4.32 4.17 2br6A1 THR 189 HG23 -0.31 0.02 -0.13 -0.04 1.22 0.76 2br6A1 ILE 190 H -0.00 0.11 -0.33 -0.55 8.25 7.49 2br6A1 ILE 190 HA 0.15 0.11 0.20 -0.75 4.18 3.90 2br6A1 ILE 190 HB 0.24 0.09 0.25 -0.04 1.89 2.43 2br6A1 ILE 190 HG12 -0.00 0.06 -0.35 -0.04 1.49 1.16 2br6A1 ILE 190 HG13 0.01 0.07 0.03 -0.04 1.21 1.28 2br6A1 ILE 190 HG23 0.27 -0.02 0.08 -0.04 0.93 1.22 2br6A1 ILE 190 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 2br6A1 ASP 191 H 0.43 0.16 0.08 -0.55 8.40 8.53 2br6A1 ASP 191 HA 0.12 0.10 0.22 -0.75 4.63 4.32 2br6A1 ASP 191 HB2 -0.37 -0.03 0.01 -0.04 2.71 2.28 2br6A1 ASP 191 HB3 -0.89 0.04 0.08 -0.04 2.70 1.89 2br6A1 ALA 192 H -0.04 0.45 -0.52 -0.55 8.40 7.75 2br6A1 ALA 192 HA -0.05 0.03 0.54 -0.75 4.34 4.11 2br6A1 ALA 192 HB3 0.11 0.02 -0.01 -0.04 1.41 1.49 2br6A1 SER 193 H 0.06 0.33 -0.45 -0.55 8.46 7.86 2br6A1 SER 193 HA -0.61 0.11 0.24 -0.75 4.49 3.48 2br6A1 SER 193 HB2 0.31 -0.05 -0.15 -0.04 3.95 4.01 2br6A1 SER 193 HB3 0.08 -0.01 -0.13 -0.04 3.93 3.82 2br6A1 TYR 194 H -0.88 0.26 0.03 -0.55 8.29 7.15 2br6A1 TYR 194 HA 0.00 0.01 0.49 -0.75 4.56 4.31 2br6A1 TYR 194 HB2 -0.24 0.02 0.15 -0.04 3.06 2.94 2br6A1 TYR 194 HB3 0.04 0.08 -0.04 -0.04 2.98 3.02 2br6A1 TYR 194 HD2 0.04 -0.08 -0.14 -0.04 7.15 6.93 2br6A1 TYR 194 HE2 0.06 -0.04 -0.05 -0.04 6.85 6.78 2br6A1 THR 195 H -0.15 0.17 -0.02 -0.55 8.28 7.72 2br6A1 THR 195 HA -0.04 0.18 0.80 -0.75 4.39 4.58 2br6A1 THR 195 HB -0.07 -0.05 0.11 -0.04 4.32 4.27 2br6A1 THR 195 HG23 0.07 0.06 -0.10 -0.04 1.22 1.21 2br6A1 LYS 196 H -0.41 0.17 0.14 -0.55 8.42 7.76 2br6A1 LYS 196 HA -2.10 0.14 0.29 -0.75 4.32 1.89 2br6A1 LYS 196 HB2 -0.43 0.04 0.13 -0.04 1.87 1.57 2br6A1 LYS 196 HB3 -0.24 -0.00 0.08 -0.04 1.79 1.59 2br6A1 LYS 196 HG2 -0.13 -0.05 -0.10 -0.04 1.46 1.14 2br6A1 LYS 196 HG3 -0.17 0.05 0.06 -0.04 1.46 1.36 2br6A1 LYS 196 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 2br6A1 LYS 196 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2br6A1 LYS 196 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 2br6A1 LYS 196 HE3 0.14 0.04 0.00 -0.04 2.99 3.12 2br6A1 GLU 197 H -0.18 0.07 -0.22 -0.55 8.60 7.72 2br6A1 GLU 197 HA -0.07 0.07 0.43 -0.75 4.29 3.97 2br6A1 GLU 197 HB2 -0.03 0.08 0.04 -0.04 2.09 2.14 2br6A1 GLU 197 HB3 -0.05 0.02 0.05 -0.04 1.99 1.96 2br6A1 GLU 197 HG2 -0.06 -0.13 -0.01 -0.04 2.34 2.10 2br6A1 GLU 197 HG3 -0.04 0.12 -0.20 -0.04 2.34 2.18 2br6A1 ASN 198 H -0.14 0.09 -0.29 -0.55 8.53 7.64 2br6A1 ASN 198 HA 0.01 0.24 0.51 -0.75 4.76 4.77 2br6A1 ASN 198 HB2 -0.26 -0.02 0.09 -0.04 2.88 2.65 2br6A1 ASN 198 HB3 -0.30 0.11 0.05 -0.04 2.79 2.61 2br6A1 ASN 198 HD21 -0.01 0.48 0.05 -0.04 7.03 7.51 2br6A1 ASN 198 HD22 0.02 0.27 0.01 -0.04 7.74 8.00 2br6A1 PHE 199 H -0.01 0.20 -0.44 -0.55 8.34 7.54 2br6A1 PHE 199 HA 0.04 0.18 0.50 -0.75 4.62 4.59 2br6A1 PHE 199 HB2 0.14 -0.07 -0.03 -0.04 3.15 3.15 2br6A1 PHE 199 HB3 0.01 0.02 0.16 -0.04 3.06 3.21 2br6A1 PHE 199 HD2 0.15 -0.01 -0.13 -0.04 7.28 7.25 2br6A1 PHE 199 HE2 0.09 0.00 -0.10 -0.04 7.38 7.33 2br6A1 PHE 199 HZ 0.06 0.02 -0.33 -0.04 7.32 7.03 2br6A1 GLU 200 H 0.12 0.59 0.22 -0.55 8.60 8.99 2br6A1 GLU 200 HA 0.01 0.09 0.33 -0.75 4.29 3.96 2br6A1 GLU 200 HB2 0.15 -0.01 0.10 -0.04 2.09 2.28 2br6A1 GLU 200 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 2br6A1 GLU 200 HG2 0.01 0.02 -0.26 -0.04 2.34 2.07 2br6A1 GLU 200 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2br6A1 ASP 201 H -0.02 0.18 -0.10 -0.55 8.40 7.91 2br6A1 ASP 201 HA -0.02 0.22 0.78 -0.75 4.63 4.84 2br6A1 ASP 201 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 2br6A1 ASP 201 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 2br6A1 GLU 202 H -0.04 0.10 -0.64 -0.55 8.60 7.48 2br6A1 GLU 202 HA 0.01 0.35 0.27 -0.75 4.29 4.16 2br6A1 GLU 202 HB2 -0.03 0.08 -0.21 -0.04 2.09 1.89 2br6A1 GLU 202 HB3 -0.02 -0.09 0.15 -0.04 1.99 1.99 2br6A1 GLU 202 HG2 -0.07 -0.00 0.02 -0.04 2.34 2.25 2br6A1 GLU 202 HG3 -0.10 0.15 -0.19 -0.04 2.34 2.16 2br6A1 VAL 203 H 0.01 0.26 -0.17 -0.55 8.24 7.79 2br6A1 VAL 203 HA 0.02 0.12 0.56 -0.75 4.13 4.07 2br6A1 VAL 203 HB 0.01 -0.16 -0.19 -0.04 2.12 1.74 2br6A1 VAL 203 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 2br6A1 VAL 203 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 2br6A1 PRO 204 HA 0.07 0.08 0.32 -0.51 4.44 4.40 2br6A1 PRO 204 HB2 -0.00 -0.12 0.01 -0.04 2.28 2.13 2br6A1 PRO 204 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 2br6A1 PRO 204 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 2br6A1 PRO 204 HG3 -0.00 0.14 0.10 -0.04 2.03 2.22 2br6A1 PRO 204 HD2 0.01 -0.05 0.19 -0.04 3.68 3.79 2br6A1 PRO 204 HD3 0.01 0.33 0.37 -0.04 3.65 4.32 2br6A1 PHE 205 H -0.19 0.24 0.17 -0.55 8.34 8.00 2br6A1 PHE 205 HA -0.07 0.07 0.51 -0.75 4.62 4.38 2br6A1 PHE 205 HB2 -0.27 0.24 0.24 -0.04 3.15 3.32 2br6A1 PHE 205 HB3 -0.10 0.11 -0.25 -0.04 3.06 2.78 2br6A1 PHE 205 HD2 -0.51 0.12 -0.02 -0.04 7.28 6.83 2br6A1 PHE 205 HE2 -0.20 0.14 -0.05 -0.04 7.38 7.23 2br6A1 PHE 205 HZ -0.08 0.14 -0.36 -0.04 7.32 6.98 2br6A1 ALA 206 H 0.07 0.52 0.25 -0.55 8.40 8.69 2br6A1 ALA 206 HA -0.05 0.00 0.33 -0.75 4.34 3.87 2br6A1 ALA 206 HB3 0.13 -0.01 0.14 -0.04 1.41 1.62 2br6A1 GLY 207 H -0.09 0.22 0.23 -0.55 8.43 8.25 2br6A1 GLY 207 HA2 -0.13 0.15 0.60 -0.51 4.01 4.12 2br6A1 GLY 207 HA3 -0.18 0.00 0.31 -0.51 4.01 3.64 2br6A1 PHE 208 H 0.07 0.59 0.24 -0.55 8.34 8.68 2br6A1 PHE 208 HA -0.03 0.03 0.54 -0.75 4.62 4.40 2br6A1 PHE 208 HB2 0.02 -0.03 0.12 -0.04 3.15 3.22 2br6A1 PHE 208 HB3 -0.02 0.02 -0.15 -0.04 3.06 2.88 2br6A1 PHE 208 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 2br6A1 PHE 208 HE2 0.04 0.01 -0.01 -0.04 7.38 7.37 2br6A1 PHE 208 HZ 0.03 0.02 -0.00 -0.04 7.32 7.33 2br6A1 ASP 209 H 0.02 0.63 -0.16 -0.55 8.40 8.34 2br6A1 ASP 209 HA -0.24 0.20 0.75 -0.75 4.63 4.60 2br6A1 ASP 209 HB2 -0.30 0.10 -0.18 -0.04 2.71 2.30 2br6A1 ASP 209 HB3 0.05 -0.05 0.12 -0.04 2.70 2.78 2br6A1 PRO 210 HA -0.18 0.08 0.35 -0.51 4.44 4.18 2br6A1 PRO 210 HB2 -0.10 0.01 0.02 -0.04 2.28 2.17 2br6A1 PRO 210 HB3 -0.14 0.07 0.06 -0.04 2.02 1.97 2br6A1 PRO 210 HG2 -0.11 0.07 0.04 -0.04 2.03 1.99 2br6A1 PRO 210 HG3 -0.16 0.11 0.02 -0.04 2.03 1.96 2br6A1 PRO 210 HD2 -0.14 0.09 0.12 -0.04 3.68 3.71 2br6A1 PRO 210 HD3 -0.15 0.34 -0.32 -0.04 3.65 3.48 2br6A1 GLU 211 H -0.08 0.14 -0.23 -0.55 8.60 7.88 2br6A1 GLU 211 HA -0.05 0.13 0.46 -0.75 4.29 4.07 2br6A1 GLU 211 HB2 -0.05 0.04 0.08 -0.04 2.09 2.11 2br6A1 GLU 211 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 2br6A1 GLU 211 HG2 -0.03 0.01 -0.18 -0.04 2.34 2.10 2br6A1 GLU 211 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 2br6A1 LEU 212 H -0.05 0.11 -0.14 -0.55 8.37 7.74 2br6A1 LEU 212 HA -0.02 0.05 0.49 -0.75 4.35 4.12 2br6A1 LEU 212 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 2br6A1 LEU 212 HB3 0.01 0.05 0.02 -0.04 1.64 1.67 2br6A1 LEU 212 HG -0.02 0.16 -0.29 -0.04 1.64 1.45 2br6A1 LEU 212 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2br6A1 LEU 212 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 2br6A1 ALA 213 H -0.06 0.47 -0.08 -0.55 8.40 8.18 2br6A1 ALA 213 HA -0.02 0.13 0.48 -0.75 4.34 4.18 2br6A1 ALA 213 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.23 2br6A1 LEU 214 H -0.04 0.48 -0.22 -0.55 8.37 8.03 2br6A1 LEU 214 HA -0.00 0.06 0.46 -0.75 4.35 4.12 2br6A1 LEU 214 HB2 -0.03 0.03 0.14 -0.04 1.64 1.74 2br6A1 LEU 214 HB3 -0.03 0.11 0.20 -0.04 1.64 1.88 2br6A1 LEU 214 HG -0.03 -0.04 -0.15 -0.04 1.64 1.38 2br6A1 LEU 214 HD13 -0.03 0.00 0.05 -0.04 0.93 0.92 2br6A1 LEU 214 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2br6A1 SER 215 H -0.02 0.42 -0.06 -0.55 8.46 8.26 2br6A1 SER 215 HA -0.02 0.01 0.51 -0.75 4.49 4.24 2br6A1 SER 215 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2br6A1 SER 215 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2br6A1 SER 216 H -0.01 0.59 -0.21 -0.55 8.46 8.29 2br6A1 SER 216 HA 0.01 -0.00 0.55 -0.75 4.49 4.29 2br6A1 SER 216 HB2 0.01 0.16 0.17 -0.04 3.95 4.25 2br6A1 SER 216 HB3 0.03 -0.11 0.01 -0.04 3.93 3.82 2br6A1 ILE 217 H 0.03 0.59 -0.05 -0.55 8.25 8.27 2br6A1 ILE 217 HA 0.11 -0.04 0.49 -0.75 4.18 3.99 2br6A1 ILE 217 HB -0.02 0.14 0.24 -0.04 1.89 2.21 2br6A1 ILE 217 HG12 0.22 -0.12 0.01 -0.04 1.49 1.56 2br6A1 ILE 217 HG13 0.15 0.04 0.09 -0.04 1.21 1.45 2br6A1 ILE 217 HG23 -0.35 -0.02 -0.05 -0.04 0.93 0.47 2br6A1 ILE 217 HD13 0.21 0.03 -0.02 -0.04 0.88 1.07 2br6A1 LYS 218 H -0.03 0.57 -0.10 -0.55 8.42 8.30 2br6A1 LYS 218 HA -0.08 0.02 0.39 -0.75 4.32 3.90 2br6A1 LYS 218 HB2 -0.02 0.12 0.20 -0.04 1.87 2.13 2br6A1 LYS 218 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.70 2br6A1 LYS 218 HG2 -0.04 0.26 0.06 -0.04 1.46 1.70 2br6A1 LYS 218 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.32 2br6A1 LYS 218 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 2br6A1 LYS 218 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.56 2br6A1 LYS 218 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.90 2br6A1 LYS 218 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.86 2br6A1 ARG 219 H 0.01 0.56 -0.16 -0.55 8.46 8.32 2br6A1 ARG 219 HA 0.01 0.00 0.47 -0.75 4.34 4.07 2br6A1 ARG 219 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 2br6A1 ARG 219 HB3 0.03 0.12 0.15 -0.04 1.80 2.06 2br6A1 ARG 219 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.50 2br6A1 ARG 219 HG3 0.01 -0.05 0.08 -0.04 1.67 1.68 2br6A1 ARG 219 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 2br6A1 ARG 219 HD3 0.03 0.00 0.03 -0.04 3.22 3.23 2br6A1 LEU 220 H 0.08 0.65 -0.09 -0.55 8.37 8.46 2br6A1 LEU 220 HA 0.11 -0.04 0.44 -0.75 4.35 4.12 2br6A1 LEU 220 HB2 0.39 0.17 0.13 -0.04 1.64 2.28 2br6A1 LEU 220 HB3 0.40 -0.09 -0.03 -0.04 1.64 1.89 2br6A1 LEU 220 HG 0.15 0.21 0.02 -0.04 1.64 1.97 2br6A1 LEU 220 HD13 0.23 -0.02 -0.10 -0.04 0.93 0.99 2br6A1 LEU 220 HD23 0.11 -0.03 -0.09 -0.04 0.89 0.83 2br6A1 LYS 221 H 0.01 0.60 -0.28 -0.55 8.42 8.20 2br6A1 LYS 221 HA 0.14 -0.03 0.50 -0.75 4.32 4.17 2br6A1 LYS 221 HB2 -0.07 0.18 0.18 -0.04 1.87 2.12 2br6A1 LYS 221 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 2br6A1 LYS 221 HG2 -0.25 -0.09 -0.01 -0.04 1.46 1.07 2br6A1 LYS 221 HG3 -0.52 0.15 -0.01 -0.04 1.46 1.04 2br6A1 LYS 221 HD2 -0.22 -0.02 -0.09 -0.04 1.69 1.32 2br6A1 LYS 221 HD3 -0.14 -0.05 -0.01 -0.04 1.68 1.43 2br6A1 LYS 221 HE2 -0.32 -0.12 -0.05 -0.04 2.99 2.46 2br6A1 LYS 221 HE3 -0.74 0.06 -0.07 -0.04 2.99 2.20 2br6A1 GLU 222 H 0.02 0.44 -0.17 -0.55 8.60 8.35 2br6A1 GLU 222 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2br6A1 GLU 222 HB2 0.00 0.17 0.20 -0.04 2.09 2.43 2br6A1 GLU 222 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 2br6A1 GLU 222 HG2 -0.00 0.21 0.08 -0.04 2.34 2.58 2br6A1 GLU 222 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 2br6A1 VAL 223 H 0.02 0.46 -0.13 -0.55 8.24 8.05 2br6A1 VAL 223 HA -0.07 0.01 0.46 -0.75 4.13 3.78 2br6A1 VAL 223 HB 0.03 0.17 0.15 -0.04 2.12 2.43 2br6A1 VAL 223 HG13 -0.22 -0.02 -0.13 -0.04 0.97 0.56 2br6A1 VAL 223 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.89 2br6A1 VAL 224 H 0.10 0.63 -0.11 -0.55 8.24 8.31 2br6A1 VAL 224 HA 0.10 -0.02 0.38 -0.75 4.13 3.83 2br6A1 VAL 224 HB 0.18 0.10 0.15 -0.04 2.12 2.50 2br6A1 VAL 224 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 2br6A1 VAL 224 HG23 0.22 0.05 -0.04 -0.04 0.95 1.13 2br6A1 LYS 225 H 0.05 0.52 -0.23 -0.55 8.42 8.20 2br6A1 LYS 225 HA 0.03 0.00 0.41 -0.75 4.32 4.01 2br6A1 LYS 225 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 2br6A1 LYS 225 HB3 0.01 -0.07 0.02 -0.04 1.79 1.72 2br6A1 LYS 225 HG2 0.02 -0.07 0.04 -0.04 1.46 1.42 2br6A1 LYS 225 HG3 0.03 0.33 0.09 -0.04 1.46 1.86 2br6A1 LYS 225 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2br6A1 LYS 225 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2br6A1 LYS 225 HE2 0.00 0.01 -0.16 -0.04 2.99 2.80 2br6A1 LYS 225 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2br6A1 LYS 226 H 0.01 0.34 -0.28 -0.55 8.42 7.93 2br6A1 LYS 226 HA 0.01 0.06 0.51 -0.75 4.32 4.14 2br6A1 LYS 226 HB2 -0.03 0.08 0.17 -0.04 1.87 2.04 2br6A1 LYS 226 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.67 2br6A1 LYS 226 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 2br6A1 LYS 226 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2br6A1 LYS 226 HD2 -0.03 0.13 -0.05 -0.04 1.69 1.70 2br6A1 LYS 226 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 2br6A1 LYS 226 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2br6A1 LYS 226 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2br6A1 GLU 227 H 0.03 0.42 -0.03 -0.55 8.60 8.47 2br6A1 GLU 227 HA 0.07 0.14 0.60 -0.75 4.29 4.34 2br6A1 GLU 227 HB2 0.18 0.03 -0.07 -0.04 2.09 2.19 2br6A1 GLU 227 HB3 0.33 -0.08 -0.03 -0.04 1.99 2.17 2br6A1 GLU 227 HG2 -0.09 0.01 -0.05 -0.04 2.34 2.17 2br6A1 GLU 227 HG3 -0.41 -0.08 -0.06 -0.04 2.34 1.74 2br6A1 LYS 228 H 0.06 0.46 -0.01 -0.55 8.42 8.37 2br6A1 LYS 228 HA 0.05 0.05 0.37 -0.75 4.32 4.03 2br6A1 LYS 228 HB2 0.03 0.04 -0.01 -0.04 1.87 1.89 2br6A1 LYS 228 HB3 0.02 -0.08 0.13 -0.04 1.79 1.83 2br6A1 LYS 228 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2br6A1 LYS 228 HG3 0.03 0.05 -0.32 -0.04 1.46 1.18 2br6A1 LYS 228 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2br6A1 LYS 228 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 2br6A1 LYS 228 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2br6A1 LYS 228 HE3 0.02 -0.10 0.00 -0.04 2.99 2.86 2br6A1 PRO 229 HA 0.01 0.21 0.39 -0.51 4.44 4.53 2br6A1 PRO 229 HB2 -0.03 0.01 -0.27 -0.04 2.28 1.94 2br6A1 PRO 229 HB3 0.13 -0.05 -0.29 -0.04 2.02 1.77 2br6A1 PRO 229 HG2 0.01 -0.03 -0.24 -0.04 2.03 1.73 2br6A1 PRO 229 HG3 0.19 -0.02 -0.18 -0.04 2.03 1.98 2br6A1 PRO 229 HD2 0.07 0.06 0.11 -0.04 3.68 3.88 2br6A1 PRO 229 HD3 0.14 0.03 -0.12 -0.04 3.65 3.66 2br6A1 ILE 230 H -0.05 0.54 0.33 -0.55 8.25 8.52 2br6A1 ILE 230 HA -0.15 0.12 0.89 -0.75 4.18 4.29 2br6A1 ILE 230 HB -0.25 -0.03 0.07 -0.04 1.89 1.63 2br6A1 ILE 230 HG12 0.01 0.27 0.20 -0.04 1.49 1.93 2br6A1 ILE 230 HG13 0.18 -0.13 0.03 -0.04 1.21 1.24 2br6A1 ILE 230 HG23 -0.06 0.02 0.06 -0.04 0.93 0.91 2br6A1 ILE 230 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.94 2br6A1 ILE 231 H -0.38 0.18 0.15 -0.55 8.25 7.65 2br6A1 ILE 231 HA -0.31 0.28 0.99 -0.75 4.18 4.38 2br6A1 ILE 231 HB -0.48 -0.06 0.05 -0.04 1.89 1.36 2br6A1 ILE 231 HG12 -0.23 -0.00 -0.20 -0.04 1.49 1.02 2br6A1 ILE 231 HG13 -0.17 0.12 -0.34 -0.04 1.21 0.78 2br6A1 ILE 231 HG23 -1.03 -0.02 -0.19 -0.04 0.93 -0.36 2br6A1 ILE 231 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 2br6A1 PHE 232 H -0.23 0.77 0.39 -0.55 8.34 8.72 2br6A1 PHE 232 HA -0.30 0.09 0.92 -0.75 4.62 4.59 2br6A1 PHE 232 HB2 -0.11 -0.03 0.13 -0.04 3.15 3.10 2br6A1 PHE 232 HB3 -0.00 0.06 0.01 -0.04 3.06 3.09 2br6A1 PHE 232 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.01 2br6A1 PHE 232 HE2 -0.21 0.01 -0.10 -0.04 7.38 7.04 2br6A1 PHE 232 HZ -0.19 0.01 -0.06 -0.04 7.32 7.03 2br6A1 PHE 233 H 0.05 0.08 0.09 -0.55 8.34 8.00 2br6A1 PHE 233 HA -0.01 0.12 0.60 -0.75 4.62 4.58 2br6A1 PHE 233 HB2 0.05 -0.09 -0.04 -0.04 3.15 3.02 2br6A1 PHE 233 HB3 0.01 0.14 -0.35 -0.04 3.06 2.82 2br6A1 PHE 233 HD2 -0.07 0.04 -0.12 -0.04 7.28 7.09 2br6A1 PHE 233 HE2 -0.33 0.07 -0.07 -0.04 7.38 7.01 2br6A1 PHE 233 HZ -0.14 0.08 -0.05 -0.04 7.32 7.17 2br6A1 GLY 234 H 0.21 0.60 0.26 -0.55 8.43 8.96 2br6A1 GLY 234 HA2 0.10 -0.03 0.16 -0.51 4.01 3.74 2br6A1 GLY 234 HA3 0.02 0.03 0.08 -0.51 4.01 3.63 2br6A1 HIS 235 H 0.19 0.46 0.04 -0.55 8.41 8.55 2br6A1 HIS 235 HA 0.17 0.31 0.77 -0.75 4.63 5.12 2br6A1 HIS 235 HB2 -0.37 -0.12 0.09 -0.04 3.26 2.81 2br6A1 HIS 235 HB3 -0.14 -0.05 0.11 -0.04 3.20 3.08 2br6A1 HIS 235 HD2 -0.97 -0.06 -0.14 -0.04 6.97 5.75 2br6A1 HIS 235 HE1 -0.12 -0.05 -0.01 -0.04 7.75 7.53 2br6A1 ASP 236 H 0.35 0.31 -0.09 -0.55 8.40 8.43 2br6A1 ASP 236 HA 0.15 0.11 0.84 -0.75 4.63 4.99 2br6A1 ASP 236 HB2 0.24 0.18 0.11 -0.04 2.71 3.19 2br6A1 ASP 236 HB3 0.27 0.05 0.20 -0.04 2.70 3.18 2br6A1 ILE 237 H 0.11 0.24 0.17 -0.55 8.25 8.23 2br6A1 ILE 237 HA 0.13 0.15 0.43 -0.75 4.18 4.14 2br6A1 ILE 237 HB 0.06 0.07 0.13 -0.04 1.89 2.12 2br6A1 ILE 237 HG12 0.06 0.02 -0.29 -0.04 1.49 1.24 2br6A1 ILE 237 HG13 0.05 0.05 -0.02 -0.04 1.21 1.25 2br6A1 ILE 237 HG23 0.06 0.03 0.04 -0.04 0.93 1.02 2br6A1 ILE 237 HD13 0.07 -0.02 0.05 -0.04 0.88 0.93 2br6A1 GLU 238 H 0.09 -0.01 -0.16 -0.55 8.60 7.97 2br6A1 GLU 238 HA 0.06 0.19 0.57 -0.75 4.29 4.36 2br6A1 GLU 238 HB2 0.04 -0.00 0.09 -0.04 2.09 2.18 2br6A1 GLU 238 HB3 0.05 -0.10 0.07 -0.04 1.99 1.97 2br6A1 GLU 238 HG2 0.04 0.06 -0.11 -0.04 2.34 2.29 2br6A1 GLU 238 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 2br6A1 GLN 239 H 0.14 0.02 -0.18 -0.55 8.47 7.90 2br6A1 GLN 239 HA 0.09 0.16 0.55 -0.75 4.36 4.40 2br6A1 GLN 239 HB2 0.16 -0.11 0.09 -0.04 2.15 2.25 2br6A1 GLN 239 HB3 0.22 0.06 0.10 -0.04 2.02 2.36 2br6A1 GLN 239 HG2 0.15 0.06 -0.06 -0.04 2.40 2.51 2br6A1 GLN 239 HG3 0.05 0.04 0.07 -0.04 2.39 2.51 2br6A1 GLN 239 HE21 -0.24 0.21 0.21 -0.04 6.97 7.11 2br6A1 GLN 239 HE22 -0.11 0.02 0.09 -0.04 7.69 7.64 2br6A1 GLU 240 H 0.20 0.18 -0.22 -0.55 8.60 8.22 2br6A1 GLU 240 HA 0.47 0.03 0.22 -0.75 4.29 4.26 2br6A1 GLU 240 HB2 0.29 0.06 0.11 -0.04 2.09 2.50 2br6A1 GLU 240 HB3 0.17 0.07 0.13 -0.04 1.99 2.32 2br6A1 GLU 240 HG2 0.20 0.05 -0.29 -0.04 2.34 2.25 2br6A1 GLU 240 HG3 0.34 -0.00 -0.04 -0.04 2.34 2.60 2br6A1 LYS 241 H 0.12 0.16 -0.18 -0.55 8.42 7.96 2br6A1 LYS 241 HA 0.13 0.17 0.29 -0.75 4.32 4.16 2br6A1 LYS 241 HB2 0.07 0.00 0.06 -0.04 1.87 1.96 2br6A1 LYS 241 HB3 0.06 0.02 0.09 -0.04 1.79 1.92 2br6A1 LYS 241 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 2br6A1 LYS 241 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 2br6A1 LYS 241 HD2 0.07 0.06 0.01 -0.04 1.69 1.79 2br6A1 LYS 241 HD3 0.11 0.00 -0.24 -0.04 1.68 1.51 2br6A1 LYS 241 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2br6A1 LYS 241 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2br6A1 SER 242 H 0.09 0.23 -0.27 -0.55 8.46 7.96 2br6A1 SER 242 HA 0.03 0.15 0.74 -0.75 4.49 4.66 2br6A1 SER 242 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 2br6A1 SER 242 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 2br6A1 CYS 243 H 0.08 0.28 -0.24 -0.55 8.50 8.08 2br6A1 CYS 243 HA -0.07 -0.03 0.55 -0.75 4.58 4.28 2br6A1 CYS 243 HB2 0.02 0.14 0.04 -0.04 2.97 3.13 2br6A1 CYS 243 HB3 -0.54 0.06 -0.08 -0.04 2.97 2.36 2br6A1 ARG 244 H -0.16 0.06 0.12 -0.55 8.46 7.93 2br6A1 ARG 244 HA -0.03 0.08 0.65 -0.75 4.34 4.29 2br6A1 ARG 244 HB2 -0.14 -0.06 0.01 -0.04 1.90 1.67 2br6A1 ARG 244 HB3 -0.07 0.00 -0.10 -0.04 1.80 1.60 2br6A1 ARG 244 HG2 -0.05 0.04 0.03 -0.04 1.67 1.64 2br6A1 ARG 244 HG3 -0.07 0.00 0.05 -0.04 1.67 1.61 2br6A1 ARG 244 HD2 -0.11 0.03 0.00 -0.04 3.22 3.11 2br6A1 ARG 244 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 2br6A1 VAL 245 H 0.06 0.16 0.14 -0.55 8.24 8.06 2br6A1 VAL 245 HA 0.23 0.12 0.95 -0.75 4.13 4.68 2br6A1 VAL 245 HB 0.34 0.08 0.16 -0.04 2.12 2.65 2br6A1 VAL 245 HG13 0.35 0.02 -0.24 -0.04 0.97 1.06 2br6A1 VAL 245 HG23 0.15 0.03 -0.03 -0.04 0.95 1.05 2br6A1 PHE 246 H 0.43 0.65 0.31 -0.55 8.34 9.18 2br6A1 PHE 246 HA 0.26 0.09 0.36 -0.75 4.62 4.57 2br6A1 PHE 246 HB2 0.12 -0.02 0.03 -0.04 3.15 3.24 2br6A1 PHE 246 HB3 0.08 -0.03 0.12 -0.04 3.06 3.18 2br6A1 PHE 246 HD2 -0.35 -0.04 -0.15 -0.04 7.28 6.71 2br6A1 PHE 246 HE2 -0.37 0.02 -0.05 -0.04 7.38 6.93 2br6A1 PHE 246 HZ -0.16 0.14 0.07 -0.04 7.32 7.33 2br6A1 PRO 247 HA -1.61 0.03 0.34 -0.51 4.44 2.69 2br6A1 PRO 247 HB2 -0.36 -0.00 0.08 -0.04 2.28 1.96 2br6A1 PRO 247 HB3 -0.89 0.05 0.10 -0.04 2.02 1.24 2br6A1 PRO 247 HG2 -0.15 -0.00 0.02 -0.04 2.03 1.86 2br6A1 PRO 247 HG3 -0.18 0.00 0.09 -0.04 2.03 1.90 2br6A1 PRO 247 HD2 -0.07 0.07 0.18 -0.04 3.68 3.82 2br6A1 PRO 247 HD3 -0.09 0.09 0.40 -0.04 3.65 4.01 2br6A1 GLU 248 H -0.01 0.48 0.15 -0.55 8.60 8.68 2br6A1 GLU 248 HA -0.02 0.07 0.69 -0.75 4.29 4.28 2br6A1 GLU 248 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 2br6A1 GLU 248 HB3 -0.11 -0.01 0.08 -0.04 1.99 1.92 2br6A1 GLU 248 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.25 2br6A1 GLU 248 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 2br6A1 TYR 249 H -0.41 0.20 0.17 -0.55 8.29 7.70 2br6A1 TYR 249 HA -0.02 0.20 0.69 -0.75 4.56 4.68 2br6A1 TYR 249 HB2 -0.42 -0.08 -0.07 -0.04 3.06 2.45 2br6A1 TYR 249 HB3 -0.80 0.06 -0.32 -0.04 2.98 1.89 2br6A1 TYR 249 HD2 -0.09 0.11 -0.16 -0.04 7.15 6.98 2br6A1 TYR 249 HE2 -0.03 -0.00 -0.00 -0.04 6.85 6.77 2br6A1 ILE 250 H 0.10 0.61 0.21 -0.55 8.25 8.62 2br6A1 ILE 250 HA -0.02 0.25 0.64 -0.75 4.18 4.30 2br6A1 ILE 250 HB -0.00 0.03 0.04 -0.04 1.89 1.91 2br6A1 ILE 250 HG12 0.09 0.11 0.04 -0.04 1.49 1.70 2br6A1 ILE 250 HG13 0.03 -0.08 0.03 -0.04 1.21 1.16 2br6A1 ILE 250 HG23 -0.11 0.03 -0.18 -0.04 0.93 0.63 2br6A1 ILE 250 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71