============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 7 0.900 26.813 20.907 10.324 -99.200 -91.000 TYR 14 0.840 30.625 10.041 5.194 -99.200 -91.000 TRP 15 1.040 24.133 14.082 8.439 -99.200 -91.000 TRP6 15 1.020 21.811 14.488 8.278 -99.200 -91.000 TRP 23 1.040 17.676 16.715 9.109 -99.200 -91.000 TRP6 23 1.020 16.347 14.892 9.816 -99.200 -91.000 TRP 26 1.040 17.712 23.899 8.054 -99.200 -91.000 TRP6 26 1.020 16.759 22.287 6.611 -99.200 -91.000 PHE 31 1.000 10.966 21.438 5.600 -99.200 -91.000 PHE 41 1.000 13.939 10.998 15.111 -99.200 -91.000 PHE 56 1.000 12.524 9.287 10.657 -99.200 -91.000 TYR 58 0.840 6.057 4.588 19.733 -99.200 -91.000 HIS 62 0.900 2.239 17.047 17.827 -99.200 -91.000 TYR 68 0.840 10.942 7.367 5.859 -99.200 -91.000 HIS 73 0.900 11.680 14.936 -1.446 -99.200 -91.000 PHE 83 1.000 33.961 13.776 5.706 -99.200 -91.000 TYR 97 0.840 47.679 20.813 6.939 -99.200 -91.000 TYR 103 0.840 52.009 27.303 -2.193 -99.200 -91.000 TYR 104 0.840 51.155 29.442 6.821 -99.200 -91.000 HIS 110 0.900 39.480 26.254 1.892 -99.200 -91.000 PHE 146 1.000 34.775 17.130 1.530 -99.200 -91.000 TYR 167 0.840 30.272 15.133 -12.225 -99.200 -91.000 PHE 183 1.000 39.133 19.008 -2.128 -99.200 -91.000 PHE 193 1.000 45.776 14.366 -16.093 -99.200 -91.000 TRP 205 1.040 35.095 0.973 -16.942 -99.200 -91.000 TRP6 205 1.020 34.540 3.270 -17.042 -99.200 -91.000 TRP 217 1.040 47.433 12.975 -9.952 -99.200 -91.000 TRP6 217 1.020 45.967 11.238 -10.606 -99.200 -91.000 TYR 218 0.840 51.342 5.901 -10.536 -99.200 -91.000 PHE 232 1.000 38.680 8.416 -12.591 -99.200 -91.000 TRP 237 1.040 33.237 3.710 -2.602 -99.200 -91.000 TRP6 237 1.020 34.229 5.723 -3.343 -99.200 -91.000 TYR 240 0.840 40.256 6.024 -1.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qb0B1 SER 15 HA 0.11 -0.08 0.17 -0.75 4.49 3.94 2qb0B1 SER 15 HB2 0.07 -0.02 0.02 -0.04 3.95 3.98 2qb0B1 SER 15 HB3 0.07 -0.02 -0.08 -0.04 3.93 3.86 2qb0B1 ILE 16 H 0.16 0.09 0.04 -0.55 8.25 8.00 2qb0B1 ILE 16 HA 0.24 0.10 0.57 -0.75 4.18 4.33 2qb0B1 ILE 16 HB 0.39 -0.03 -0.10 -0.04 1.89 2.12 2qb0B1 ILE 16 HG12 0.21 -0.02 0.08 -0.04 1.49 1.71 2qb0B1 ILE 16 HG13 0.18 0.03 0.09 -0.04 1.21 1.46 2qb0B1 ILE 16 HG23 0.39 0.00 -0.05 -0.04 0.93 1.23 2qb0B1 ILE 16 HD13 0.25 0.01 -0.11 -0.04 0.88 0.98 2qb0B1 ARG 17 H 0.25 0.22 0.10 -0.55 8.46 8.48 2qb0B1 ARG 17 HA 0.07 0.16 0.85 -0.75 4.34 4.66 2qb0B1 ARG 17 HB2 0.13 -0.00 0.16 -0.04 1.90 2.15 2qb0B1 ARG 17 HB3 0.07 -0.02 0.02 -0.04 1.80 1.83 2qb0B1 ARG 17 HG2 0.08 0.07 -0.35 -0.04 1.67 1.43 2qb0B1 ARG 17 HG3 0.06 -0.02 -0.05 -0.04 1.67 1.63 2qb0B1 ARG 17 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.13 2qb0B1 ARG 17 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 2qb0B1 LEU 18 H -0.09 0.20 -0.07 -0.55 8.37 7.87 2qb0B1 LEU 18 HA -0.93 0.16 0.65 -0.75 4.35 3.47 2qb0B1 LEU 18 HB2 -0.82 -0.01 -0.00 -0.04 1.64 0.77 2qb0B1 LEU 18 HB3 -1.06 -0.02 -0.07 -0.04 1.64 0.45 2qb0B1 LEU 18 HG -0.17 -0.01 -0.22 -0.04 1.64 1.20 2qb0B1 LEU 18 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2qb0B1 LEU 18 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 2qb0B1 PRO 19 HA -0.13 0.08 0.43 -0.51 4.44 4.31 2qb0B1 PRO 19 HB2 -0.38 -0.14 0.01 -0.04 2.28 1.73 2qb0B1 PRO 19 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 2qb0B1 PRO 19 HG2 -0.32 0.03 0.05 -0.04 2.03 1.76 2qb0B1 PRO 19 HG3 -0.19 0.11 0.08 -0.04 2.03 1.99 2qb0B1 PRO 19 HD2 -1.06 0.08 0.14 -0.04 3.68 2.81 2qb0B1 PRO 19 HD3 -1.65 0.22 0.18 -0.04 3.65 2.36 2qb0B1 ALA 20 H -0.05 0.17 0.17 -0.55 8.40 8.15 2qb0B1 ALA 20 HA -0.04 0.18 0.31 -0.75 4.34 4.03 2qb0B1 ALA 20 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2qb0B1 HIS 21 H 0.05 0.09 -0.21 -0.55 8.41 7.80 2qb0B1 HIS 21 HA -0.03 0.08 0.20 -0.75 4.63 4.13 2qb0B1 HIS 21 HB2 -0.07 -0.17 0.15 -0.04 3.26 3.13 2qb0B1 HIS 21 HB3 -0.05 0.14 0.12 -0.04 3.20 3.36 2qb0B1 HIS 21 HD2 -0.09 0.02 -0.05 -0.04 6.97 6.81 2qb0B1 HIS 21 HE1 -0.21 -0.03 -0.06 -0.04 7.75 7.40 2qb0B1 LEU 22 H -0.51 0.42 -0.42 -0.55 8.37 7.31 2qb0B1 LEU 22 HA -0.40 0.08 0.70 -0.75 4.35 3.97 2qb0B1 LEU 22 HB2 -0.53 0.14 -0.02 -0.04 1.64 1.19 2qb0B1 LEU 22 HB3 -0.52 0.03 0.08 -0.04 1.64 1.19 2qb0B1 LEU 22 HG -1.36 -0.14 -0.13 -0.04 1.64 -0.04 2qb0B1 LEU 22 HD13 -0.41 -0.01 -0.08 -0.04 0.93 0.39 2qb0B1 LEU 22 HD23 -1.31 0.01 -0.02 -0.04 0.89 -0.48 2qb0B1 ARG 23 H -0.07 0.39 -0.37 -0.55 8.46 7.86 2qb0B1 ARG 23 HA 0.04 0.11 0.43 -0.75 4.34 4.16 2qb0B1 ARG 23 HB2 0.02 0.09 0.08 -0.04 1.90 2.04 2qb0B1 ARG 23 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 2qb0B1 ARG 23 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.43 2qb0B1 ARG 23 HG3 -0.05 -0.03 -0.08 -0.04 1.67 1.47 2qb0B1 ARG 23 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2qb0B1 ARG 23 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 2qb0B1 LEU 24 H 0.09 0.07 -0.42 -0.55 8.37 7.57 2qb0B1 LEU 24 HA 0.11 -0.00 0.49 -0.75 4.35 4.19 2qb0B1 LEU 24 HB2 0.08 0.11 0.01 -0.04 1.64 1.80 2qb0B1 LEU 24 HB3 0.10 0.01 -0.14 -0.04 1.64 1.57 2qb0B1 LEU 24 HG -0.47 -0.09 0.03 -0.04 1.64 1.06 2qb0B1 LEU 24 HD13 0.17 0.02 -0.02 -0.04 0.93 1.06 2qb0B1 LEU 24 HD23 -0.63 0.01 0.00 -0.04 0.89 0.23 2qb0B1 GLN 25 H 0.12 0.02 0.12 -0.55 8.47 8.19 2qb0B1 GLN 25 HA -0.18 0.26 0.36 -0.75 4.36 4.05 2qb0B1 GLN 25 HB2 -0.23 -0.12 0.02 -0.04 2.15 1.77 2qb0B1 GLN 25 HB3 -0.10 0.18 0.12 -0.04 2.02 2.18 2qb0B1 GLN 25 HG2 0.22 -0.16 0.11 -0.04 2.40 2.53 2qb0B1 GLN 25 HG3 -0.04 0.01 0.04 -0.04 2.39 2.36 2qb0B1 GLN 25 HE21 0.17 0.16 0.11 -0.04 6.97 7.37 2qb0B1 GLN 25 HE22 0.31 -0.16 0.13 -0.04 7.69 7.93 2qb0B1 PRO 26 HA -2.95 0.06 0.34 -0.51 4.44 1.39 2qb0B1 PRO 26 HB2 -0.72 0.02 -0.02 -0.04 2.28 1.53 2qb0B1 PRO 26 HB3 -1.39 0.01 0.06 -0.04 2.02 0.67 2qb0B1 PRO 26 HG2 -0.69 0.09 0.04 -0.04 2.03 1.43 2qb0B1 PRO 26 HG3 -1.45 0.09 0.07 -0.04 2.03 0.70 2qb0B1 PRO 26 HD2 -0.44 0.09 0.15 -0.04 3.68 3.43 2qb0B1 PRO 26 HD3 -0.47 0.29 0.14 -0.04 3.65 3.57 2qb0B1 ILE 27 H -0.48 0.14 -0.50 -0.55 8.25 6.86 2qb0B1 ILE 27 HA -0.30 0.01 0.18 -0.75 4.18 3.31 2qb0B1 ILE 27 HB -0.34 0.05 0.01 -0.04 1.89 1.57 2qb0B1 ILE 27 HG12 -0.31 -0.01 0.00 -0.04 1.49 1.13 2qb0B1 ILE 27 HG13 -0.22 -0.04 0.05 -0.04 1.21 0.96 2qb0B1 ILE 27 HG23 -0.74 0.00 -0.13 -0.04 0.93 0.02 2qb0B1 ILE 27 HD13 -0.20 0.02 -0.01 -0.04 0.88 0.64 2qb0B1 TYR 28 H -0.26 0.61 -0.32 -0.55 8.29 7.78 2qb0B1 TYR 28 HA -0.05 0.12 0.68 -0.75 4.56 4.55 2qb0B1 TYR 28 HB2 -0.13 0.14 -0.06 -0.04 3.06 2.97 2qb0B1 TYR 28 HB3 -0.22 -0.06 0.05 -0.04 2.98 2.71 2qb0B1 TYR 28 HD2 -0.06 0.08 -0.01 -0.04 7.15 7.12 2qb0B1 TYR 28 HE2 -0.01 0.01 0.00 -0.04 6.85 6.81 2qb0B1 TRP 29 H 0.05 0.55 -0.23 -0.55 7.97 7.79 2qb0B1 TRP 29 HA -0.04 -0.01 0.44 -0.75 4.62 4.26 2qb0B1 TRP 29 HB2 -0.11 0.04 0.21 -0.04 3.23 3.32 2qb0B1 TRP 29 HB3 -0.06 -0.05 0.02 -0.04 3.23 3.10 2qb0B1 TRP 29 HD1 -0.09 -0.12 -0.25 -0.04 7.22 6.73 2qb0B1 TRP 29 HE1 -0.16 0.42 -0.14 -0.04 10.20 10.28 2qb0B1 TRP 29 HE3 -0.31 -0.07 -0.05 -0.04 7.59 7.12 2qb0B1 TRP 29 HZ2 -0.28 0.30 0.03 -0.04 7.44 7.45 2qb0B1 TRP 29 HZ3 -1.69 -0.01 -0.02 -0.04 7.13 5.37 2qb0B1 TRP 29 HH2 -1.03 0.02 -0.02 -0.04 7.19 6.11 2qb0B1 SER 30 H 0.11 0.07 0.25 -0.55 8.46 8.34 2qb0B1 SER 30 HA 0.08 0.19 0.72 -0.75 4.49 4.74 2qb0B1 SER 30 HB2 0.04 -0.01 0.21 -0.04 3.95 4.15 2qb0B1 SER 30 HB3 0.05 0.17 0.17 -0.04 3.93 4.28 2qb0B1 ARG 31 H 0.06 0.20 0.15 -0.55 8.46 8.31 2qb0B1 ARG 31 HA 0.10 0.40 0.43 -0.75 4.34 4.51 2qb0B1 ARG 31 HB2 0.07 -0.02 -0.17 -0.04 1.90 1.74 2qb0B1 ARG 31 HB3 0.05 -0.04 0.09 -0.04 1.80 1.87 2qb0B1 ARG 31 HG2 0.05 -0.00 -0.12 -0.04 1.67 1.56 2qb0B1 ARG 31 HG3 0.08 0.03 -0.18 -0.04 1.67 1.55 2qb0B1 ARG 31 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 2qb0B1 ARG 31 HD3 0.08 -0.04 -0.10 -0.04 3.22 3.11 2qb0B1 ASP 32 H 0.04 0.06 -0.09 -0.55 8.40 7.86 2qb0B1 ASP 32 HA 0.04 0.16 0.50 -0.75 4.63 4.59 2qb0B1 ASP 32 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 2qb0B1 ASP 32 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 2qb0B1 ASP 33 H 0.02 0.01 -0.34 -0.55 8.40 7.54 2qb0B1 ASP 33 HA -0.06 0.06 0.44 -0.75 4.63 4.32 2qb0B1 ASP 33 HB2 -0.00 0.16 0.19 -0.04 2.71 3.02 2qb0B1 ASP 33 HB3 -0.60 0.12 0.00 -0.04 2.70 2.18 2qb0B1 VAL 34 H 0.09 0.40 -0.14 -0.55 8.24 8.04 2qb0B1 VAL 34 HA 0.19 0.06 0.44 -0.75 4.13 4.07 2qb0B1 VAL 34 HB 0.33 -0.02 0.06 -0.04 2.12 2.45 2qb0B1 VAL 34 HG13 0.24 0.04 -0.05 -0.04 0.97 1.16 2qb0B1 VAL 34 HG23 0.24 0.04 -0.01 -0.04 0.95 1.18 2qb0B1 ALA 35 H 0.12 0.32 -0.22 -0.55 8.40 8.07 2qb0B1 ALA 35 HA 0.16 0.07 0.48 -0.75 4.34 4.29 2qb0B1 ALA 35 HB3 0.08 0.05 0.14 -0.04 1.41 1.64 2qb0B1 GLN 36 H 0.06 0.38 -0.24 -0.55 8.47 8.12 2qb0B1 GLN 36 HA 0.08 0.05 0.57 -0.75 4.36 4.31 2qb0B1 GLN 36 HB2 0.02 0.09 0.18 -0.04 2.15 2.40 2qb0B1 GLN 36 HB3 0.07 -0.03 -0.00 -0.04 2.02 2.01 2qb0B1 GLN 36 HG2 0.05 -0.01 0.03 -0.04 2.40 2.44 2qb0B1 GLN 36 HG3 0.04 0.10 0.03 -0.04 2.39 2.51 2qb0B1 GLN 36 HE21 -0.13 -0.10 -0.07 -0.04 6.97 6.63 2qb0B1 GLN 36 HE22 0.03 0.05 -0.23 -0.04 7.69 7.50 2qb0B1 TRP 37 H 0.13 0.48 -0.11 -0.55 7.97 7.93 2qb0B1 TRP 37 HA -0.03 0.02 0.51 -0.75 4.62 4.37 2qb0B1 TRP 37 HB2 -0.63 0.01 0.12 -0.04 3.23 2.69 2qb0B1 TRP 37 HB3 -0.09 0.11 0.23 -0.04 3.23 3.44 2qb0B1 TRP 37 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 2qb0B1 TRP 37 HE1 0.40 0.03 -0.09 -0.04 10.20 10.50 2qb0B1 TRP 37 HE3 0.14 0.08 0.02 -0.04 7.59 7.78 2qb0B1 TRP 37 HZ2 0.20 0.03 -0.02 -0.04 7.44 7.60 2qb0B1 TRP 37 HZ3 -0.13 -0.02 -0.07 -0.04 7.13 6.87 2qb0B1 TRP 37 HH2 0.29 0.04 -0.10 -0.04 7.19 7.38 2qb0B1 LEU 38 H 0.21 0.61 -0.12 -0.55 8.37 8.52 2qb0B1 LEU 38 HA -0.30 0.01 0.42 -0.75 4.35 3.73 2qb0B1 LEU 38 HB2 0.14 0.12 0.20 -0.04 1.64 2.05 2qb0B1 LEU 38 HB3 0.06 0.02 -0.09 -0.04 1.64 1.58 2qb0B1 LEU 38 HG 0.13 -0.04 -0.04 -0.04 1.64 1.65 2qb0B1 LEU 38 HD13 0.08 0.01 -0.04 -0.04 0.93 0.95 2qb0B1 LEU 38 HD23 0.34 0.00 -0.07 -0.04 0.89 1.12 2qb0B1 LYS 39 H 0.07 0.41 -0.20 -0.55 8.42 8.15 2qb0B1 LYS 39 HA 0.01 0.03 0.40 -0.75 4.32 4.01 2qb0B1 LYS 39 HB2 0.06 0.09 0.17 -0.04 1.87 2.14 2qb0B1 LYS 39 HB3 0.09 0.07 0.12 -0.04 1.79 2.02 2qb0B1 LYS 39 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 2qb0B1 LYS 39 HG3 0.02 -0.02 0.06 -0.04 1.46 1.49 2qb0B1 LYS 39 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2qb0B1 LYS 39 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 2qb0B1 LYS 39 HE2 0.08 0.04 -0.01 -0.04 2.99 3.05 2qb0B1 LYS 39 HE3 0.06 0.01 -0.05 -0.04 2.99 2.96 2qb0B1 TRP 40 H 0.23 0.48 -0.22 -0.55 7.97 7.91 2qb0B1 TRP 40 HA -0.05 0.03 0.53 -0.75 4.62 4.37 2qb0B1 TRP 40 HB2 -0.03 -0.03 0.14 -0.04 3.23 3.27 2qb0B1 TRP 40 HB3 -0.04 0.11 0.21 -0.04 3.23 3.47 2qb0B1 TRP 40 HD1 -0.03 -0.03 0.05 -0.04 7.22 7.17 2qb0B1 TRP 40 HE1 -0.05 0.11 0.04 -0.04 10.20 10.26 2qb0B1 TRP 40 HE3 -0.05 0.11 -0.04 -0.04 7.59 7.57 2qb0B1 TRP 40 HZ2 -0.03 0.11 -0.22 -0.04 7.44 7.25 2qb0B1 TRP 40 HZ3 0.33 -0.00 -0.08 -0.04 7.13 7.33 2qb0B1 TRP 40 HH2 0.16 -0.01 -0.15 -0.04 7.19 7.15 2qb0B1 ALA 41 H 0.03 0.66 -0.06 -0.55 8.40 8.48 2qb0B1 ALA 41 HA -0.55 0.01 0.36 -0.75 4.34 3.41 2qb0B1 ALA 41 HB3 -0.25 0.01 0.06 -0.04 1.41 1.19 2qb0B1 GLU 42 H -0.12 0.55 -0.21 -0.55 8.60 8.27 2qb0B1 GLU 42 HA -0.06 -0.03 0.31 -0.75 4.29 3.75 2qb0B1 GLU 42 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 2qb0B1 GLU 42 HB3 -0.06 0.13 0.09 -0.04 1.99 2.10 2qb0B1 GLU 42 HG2 -0.05 0.04 -0.25 -0.04 2.34 2.04 2qb0B1 GLU 42 HG3 -0.03 0.09 -0.23 -0.04 2.34 2.13 2qb0B1 ASN 43 H -0.22 0.33 -0.29 -0.55 8.53 7.81 2qb0B1 ASN 43 HA -0.15 0.08 0.58 -0.75 4.76 4.52 2qb0B1 ASN 43 HB2 -0.11 -0.02 0.10 -0.04 2.88 2.81 2qb0B1 ASN 43 HB3 -0.23 0.09 0.16 -0.04 2.79 2.77 2qb0B1 ASN 43 HD21 -0.10 -0.03 -0.05 -0.04 7.03 6.81 2qb0B1 ASN 43 HD22 -0.15 0.02 -0.04 -0.04 7.74 7.52 2qb0B1 GLU 44 H -0.70 0.58 0.04 -0.55 8.60 7.97 2qb0B1 GLU 44 HA -0.57 0.03 0.43 -0.75 4.29 3.43 2qb0B1 GLU 44 HB2 -1.73 0.02 0.10 -0.04 2.09 0.44 2qb0B1 GLU 44 HB3 -1.69 0.01 0.09 -0.04 1.99 0.36 2qb0B1 GLU 44 HG2 -1.33 -0.06 -0.05 -0.04 2.34 0.86 2qb0B1 GLU 44 HG3 -1.43 0.01 -0.11 -0.04 2.34 0.78 2qb0B1 PHE 45 H -0.32 0.43 -0.31 -0.55 8.34 7.59 2qb0B1 PHE 45 HA -0.15 0.19 0.78 -0.75 4.62 4.69 2qb0B1 PHE 45 HB2 -0.18 0.07 0.01 -0.04 3.15 3.01 2qb0B1 PHE 45 HB3 -0.11 -0.06 0.09 -0.04 3.06 2.94 2qb0B1 PHE 45 HD2 -0.21 0.06 -0.01 -0.04 7.28 7.08 2qb0B1 PHE 45 HE2 -0.09 -0.02 -0.07 -0.04 7.38 7.16 2qb0B1 PHE 45 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.25 2qb0B1 SER 46 H -0.13 0.25 -0.38 -0.55 8.46 7.66 2qb0B1 SER 46 HA -0.07 0.07 0.35 -0.75 4.49 4.09 2qb0B1 SER 46 HB2 -0.02 0.07 -0.06 -0.04 3.95 3.90 2qb0B1 SER 46 HB3 -0.04 -0.07 0.16 -0.04 3.93 3.94 2qb0B1 LEU 47 H -0.03 0.36 -0.05 -0.55 8.37 8.11 2qb0B1 LEU 47 HA -0.01 0.10 0.52 -0.75 4.35 4.21 2qb0B1 LEU 47 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2qb0B1 LEU 47 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 2qb0B1 LEU 47 HG 0.05 0.02 -0.24 -0.04 1.64 1.43 2qb0B1 LEU 47 HD13 -0.02 -0.05 -0.21 -0.04 0.93 0.61 2qb0B1 LEU 47 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2qb0B1 ARG 48 H -0.02 0.05 0.09 -0.55 8.46 8.03 2qb0B1 ARG 48 HA -0.06 0.09 0.48 -0.75 4.34 4.10 2qb0B1 ARG 48 HB2 -0.12 -0.01 0.13 -0.04 1.90 1.86 2qb0B1 ARG 48 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 2qb0B1 ARG 48 HG2 -0.42 -0.05 0.03 -0.04 1.67 1.18 2qb0B1 ARG 48 HG3 -0.11 0.05 0.08 -0.04 1.67 1.65 2qb0B1 ARG 48 HD2 -0.12 0.05 0.04 -0.04 3.22 3.15 2qb0B1 ARG 48 HD3 -0.26 -0.01 0.04 -0.04 3.22 2.95 2qb0B1 PRO 49 HA -0.01 0.03 0.29 -0.51 4.44 4.24 2qb0B1 PRO 49 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 2qb0B1 PRO 49 HB3 -0.00 0.02 0.02 -0.04 2.02 2.01 2qb0B1 PRO 49 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2qb0B1 PRO 49 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 2qb0B1 PRO 49 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 2qb0B1 PRO 49 HD3 -0.04 0.18 0.21 -0.04 3.65 3.97 2qb0B1 ILE 50 H 0.00 0.16 0.10 -0.55 8.25 7.96 2qb0B1 ILE 50 HA 0.03 0.14 0.89 -0.75 4.18 4.49 2qb0B1 ILE 50 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 2qb0B1 ILE 50 HG12 0.00 0.10 -0.09 -0.04 1.49 1.47 2qb0B1 ILE 50 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.13 2qb0B1 ILE 50 HG23 0.07 0.04 -0.11 -0.04 0.93 0.89 2qb0B1 ILE 50 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 2qb0B1 ASP 51 H 0.01 0.20 0.10 -0.55 8.40 8.15 2qb0B1 ASP 51 HA 0.01 0.05 0.47 -0.75 4.63 4.40 2qb0B1 ASP 51 HB2 -0.00 0.09 0.10 -0.04 2.71 2.86 2qb0B1 ASP 51 HB3 -0.02 0.06 0.12 -0.04 2.70 2.82 2qb0B1 SER 52 H 0.02 0.16 0.19 -0.55 8.46 8.28 2qb0B1 SER 52 HA 0.06 0.15 0.42 -0.75 4.49 4.37 2qb0B1 SER 52 HB2 0.04 -0.00 0.10 -0.04 3.95 4.05 2qb0B1 SER 52 HB3 0.03 0.07 0.14 -0.04 3.93 4.13 2qb0B1 ASN 53 H 0.01 0.04 -0.39 -0.55 8.53 7.65 2qb0B1 ASN 53 HA 0.03 0.17 0.61 -0.75 4.76 4.81 2qb0B1 ASN 53 HB2 -0.01 0.01 -0.01 -0.04 2.88 2.83 2qb0B1 ASN 53 HB3 -0.00 0.04 0.11 -0.04 2.79 2.90 2qb0B1 ASN 53 HD21 0.01 0.01 -0.03 -0.04 7.03 6.99 2qb0B1 ASN 53 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 2qb0B1 THR 54 H 0.00 0.37 -0.45 -0.55 8.28 7.65 2qb0B1 THR 54 HA -0.20 0.09 0.36 -0.75 4.39 3.88 2qb0B1 THR 54 HB -0.02 -0.02 -0.01 -0.04 4.32 4.23 2qb0B1 THR 54 HG23 -0.61 0.04 -0.11 -0.04 1.22 0.50 2qb0B1 PHE 55 H 0.14 0.15 -0.33 -0.55 8.34 7.75 2qb0B1 PHE 55 HA 0.01 0.21 0.75 -0.75 4.62 4.84 2qb0B1 PHE 55 HB2 0.12 -0.02 0.06 -0.04 3.15 3.27 2qb0B1 PHE 55 HB3 0.06 -0.00 0.01 -0.04 3.06 3.09 2qb0B1 PHE 55 HD2 -0.02 -0.01 -0.12 -0.04 7.28 7.09 2qb0B1 PHE 55 HE2 -0.34 -0.02 -0.12 -0.04 7.38 6.85 2qb0B1 PHE 55 HZ -0.39 -0.03 -0.04 -0.04 7.32 6.82 2qb0B1 GLU 56 H 0.05 0.30 -0.21 -0.55 8.60 8.18 2qb0B1 GLU 56 HA 0.09 0.07 0.53 -0.75 4.29 4.23 2qb0B1 GLU 56 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 2qb0B1 GLU 56 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2qb0B1 GLU 56 HG2 0.04 -0.03 0.01 -0.04 2.34 2.31 2qb0B1 GLU 56 HG3 0.03 0.00 -0.06 -0.04 2.34 2.27 2qb0B1 MET 57 H 0.13 0.65 0.24 -0.55 8.47 8.94 2qb0B1 MET 57 HA 0.07 0.02 0.52 -0.75 4.52 4.37 2qb0B1 MET 57 HB2 0.07 -0.12 0.02 -0.04 2.15 2.09 2qb0B1 MET 57 HB3 0.08 0.16 -0.31 -0.04 2.03 1.92 2qb0B1 MET 57 HG2 0.19 -0.04 -0.44 -0.04 2.63 2.30 2qb0B1 MET 57 HG3 0.12 0.13 -0.36 -0.04 2.56 2.40 2qb0B1 MET 57 HE3 0.12 -0.00 -0.20 -0.04 2.10 1.98 2qb0B1 ASN 58 H 0.06 0.09 0.10 -0.55 8.53 8.23 2qb0B1 ASN 58 HA 0.10 0.17 0.36 -0.75 4.76 4.64 2qb0B1 ASN 58 HB2 0.07 0.29 0.27 -0.04 2.88 3.47 2qb0B1 ASN 58 HB3 0.06 -0.10 0.10 -0.04 2.79 2.81 2qb0B1 ASN 58 HD21 0.02 0.06 0.02 -0.04 7.03 7.09 2qb0B1 ASN 58 HD22 0.03 0.01 0.06 -0.04 7.74 7.80 2qb0B1 GLY 59 H 0.10 0.78 0.13 -0.55 8.43 8.90 2qb0B1 GLY 59 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 2qb0B1 GLY 59 HA3 -0.05 0.42 0.37 -0.51 4.01 4.24 2qb0B1 LYS 60 H -0.04 0.17 -0.05 -0.55 8.42 7.95 2qb0B1 LYS 60 HA -0.11 0.09 0.37 -0.75 4.32 3.91 2qb0B1 LYS 60 HB2 -0.03 -0.09 0.05 -0.04 1.87 1.76 2qb0B1 LYS 60 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 2qb0B1 LYS 60 HG2 -0.11 -0.00 0.07 -0.04 1.46 1.37 2qb0B1 LYS 60 HG3 -0.10 0.17 0.14 -0.04 1.46 1.64 2qb0B1 LYS 60 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2qb0B1 LYS 60 HD3 -0.07 0.03 0.03 -0.04 1.68 1.63 2qb0B1 LYS 60 HE2 -0.02 0.07 0.05 -0.04 2.99 3.05 2qb0B1 LYS 60 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 2qb0B1 ALA 61 H -0.00 0.05 -0.43 -0.55 8.40 7.47 2qb0B1 ALA 61 HA 0.01 0.11 0.43 -0.75 4.34 4.14 2qb0B1 ALA 61 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 2qb0B1 LEU 62 H 0.00 0.35 -0.20 -0.55 8.37 7.97 2qb0B1 LEU 62 HA 0.05 0.01 0.34 -0.75 4.35 3.99 2qb0B1 LEU 62 HB2 0.01 0.11 0.02 -0.04 1.64 1.75 2qb0B1 LEU 62 HB3 -0.10 0.10 0.05 -0.04 1.64 1.65 2qb0B1 LEU 62 HG -0.04 -0.03 -0.06 -0.04 1.64 1.46 2qb0B1 LEU 62 HD13 -0.14 0.00 -0.11 -0.04 0.93 0.64 2qb0B1 LEU 62 HD23 -0.36 -0.01 -0.04 -0.04 0.89 0.44 2qb0B1 LEU 63 H -0.06 0.38 -0.37 -0.55 8.37 7.77 2qb0B1 LEU 63 HA -0.04 0.08 0.41 -0.75 4.35 4.05 2qb0B1 LEU 63 HB2 -0.10 0.11 0.02 -0.04 1.64 1.63 2qb0B1 LEU 63 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 2qb0B1 LEU 63 HG -0.26 0.09 -0.07 -0.04 1.64 1.36 2qb0B1 LEU 63 HD13 -0.25 -0.05 -0.12 -0.04 0.93 0.47 2qb0B1 LEU 63 HD23 -0.27 -0.00 -0.04 -0.04 0.89 0.54 2qb0B1 LEU 64 H 0.03 0.30 -0.54 -0.55 8.37 7.61 2qb0B1 LEU 64 HA 0.03 0.12 0.70 -0.75 4.35 4.44 2qb0B1 LEU 64 HB2 0.03 0.13 0.10 -0.04 1.64 1.87 2qb0B1 LEU 64 HB3 0.03 -0.08 0.05 -0.04 1.64 1.59 2qb0B1 LEU 64 HG -0.01 0.18 0.01 -0.04 1.64 1.78 2qb0B1 LEU 64 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 2qb0B1 LEU 64 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2qb0B1 LEU 65 H 0.15 0.24 -0.22 -0.55 8.37 8.00 2qb0B1 LEU 65 HA 0.13 -0.03 0.45 -0.75 4.35 4.14 2qb0B1 LEU 65 HB2 0.44 0.16 0.05 -0.04 1.64 2.26 2qb0B1 LEU 65 HB3 0.31 -0.10 0.03 -0.04 1.64 1.84 2qb0B1 LEU 65 HG 0.13 0.16 0.03 -0.04 1.64 1.91 2qb0B1 LEU 65 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 2qb0B1 LEU 65 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.86 2qb0B1 THR 66 H 0.14 0.00 0.18 -0.55 8.28 8.05 2qb0B1 THR 66 HA 0.06 0.28 0.68 -0.75 4.39 4.65 2qb0B1 THR 66 HB 0.03 -0.19 0.11 -0.04 4.32 4.23 2qb0B1 THR 66 HG23 -0.05 -0.03 0.15 -0.04 1.22 1.25 2qb0B1 LYS 67 H -0.34 0.23 0.16 -0.55 8.42 7.91 2qb0B1 LYS 67 HA -0.60 0.15 0.51 -0.75 4.32 3.63 2qb0B1 LYS 67 HB2 -1.11 0.09 0.12 -0.04 1.87 0.94 2qb0B1 LYS 67 HB3 -0.32 -0.00 0.07 -0.04 1.79 1.50 2qb0B1 LYS 67 HG2 -0.17 -0.04 -0.07 -0.04 1.46 1.14 2qb0B1 LYS 67 HG3 -0.49 0.02 0.06 -0.04 1.46 1.01 2qb0B1 LYS 67 HD2 -0.25 0.04 0.01 -0.04 1.69 1.44 2qb0B1 LYS 67 HD3 -0.13 0.01 -0.01 -0.04 1.68 1.51 2qb0B1 LYS 67 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2qb0B1 LYS 67 HE3 0.09 0.05 0.05 -0.04 2.99 3.15 2qb0B1 GLU 68 H -0.06 0.10 -0.08 -0.55 8.60 8.01 2qb0B1 GLU 68 HA 0.03 0.12 0.43 -0.75 4.29 4.12 2qb0B1 GLU 68 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2qb0B1 GLU 68 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2qb0B1 GLU 68 HG2 0.05 0.01 -0.09 -0.04 2.34 2.26 2qb0B1 GLU 68 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 2qb0B1 ASP 69 H 0.10 0.04 -0.40 -0.55 8.40 7.59 2qb0B1 ASP 69 HA 0.09 0.09 0.41 -0.75 4.63 4.46 2qb0B1 ASP 69 HB2 0.23 0.19 0.11 -0.04 2.71 3.20 2qb0B1 ASP 69 HB3 0.12 0.07 -0.01 -0.04 2.70 2.85 2qb0B1 PHE 70 H 0.49 0.36 -0.22 -0.55 8.34 8.43 2qb0B1 PHE 70 HA 0.41 0.07 0.44 -0.75 4.62 4.78 2qb0B1 PHE 70 HB2 0.13 0.07 0.12 -0.04 3.15 3.43 2qb0B1 PHE 70 HB3 0.24 0.01 -0.05 -0.04 3.06 3.22 2qb0B1 PHE 70 HD2 0.27 0.11 -0.04 -0.04 7.28 7.58 2qb0B1 PHE 70 HE2 0.24 0.07 -0.16 -0.04 7.38 7.49 2qb0B1 PHE 70 HZ -0.02 0.03 -0.08 -0.04 7.32 7.21 2qb0B1 ARG 71 H 0.21 0.51 -0.20 -0.55 8.46 8.42 2qb0B1 ARG 71 HA 0.12 0.02 0.31 -0.75 4.34 4.04 2qb0B1 ARG 71 HB2 0.09 0.09 0.09 -0.04 1.90 2.13 2qb0B1 ARG 71 HB3 0.05 0.01 -0.04 -0.04 1.80 1.79 2qb0B1 ARG 71 HG2 0.07 -0.14 -0.03 -0.04 1.67 1.54 2qb0B1 ARG 71 HG3 0.06 0.19 -0.03 -0.04 1.67 1.85 2qb0B1 ARG 71 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 2qb0B1 ARG 71 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 2qb0B1 TYR 72 H 0.21 0.41 -0.29 -0.55 8.29 8.07 2qb0B1 TYR 72 HA -0.02 0.03 0.39 -0.75 4.56 4.20 2qb0B1 TYR 72 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 2qb0B1 TYR 72 HB3 -0.00 0.07 0.11 -0.04 2.98 3.12 2qb0B1 TYR 72 HD2 -0.03 0.02 -0.13 -0.04 7.15 6.97 2qb0B1 TYR 72 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2qb0B1 ARG 73 H 0.10 0.40 -0.22 -0.55 8.46 8.18 2qb0B1 ARG 73 HA -0.09 0.06 0.58 -0.75 4.34 4.14 2qb0B1 ARG 73 HB2 -0.32 -0.00 0.10 -0.04 1.90 1.64 2qb0B1 ARG 73 HB3 -0.53 0.03 0.10 -0.04 1.80 1.37 2qb0B1 ARG 73 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 2qb0B1 ARG 73 HG3 0.07 0.05 0.06 -0.04 1.67 1.82 2qb0B1 ARG 73 HD2 -0.01 -0.11 -0.03 -0.04 3.22 3.03 2qb0B1 ARG 73 HD3 -0.14 -0.05 -0.08 -0.04 3.22 2.91 2qb0B1 SER 74 H 0.03 0.55 -0.23 -0.55 8.46 8.27 2qb0B1 SER 74 HA -0.06 0.18 0.77 -0.75 4.49 4.63 2qb0B1 SER 74 HB2 0.06 0.09 -0.05 -0.04 3.95 4.00 2qb0B1 SER 74 HB3 0.17 0.05 0.13 -0.04 3.93 4.24 2qb0B1 PRO 75 HA -0.07 0.17 0.50 -0.51 4.44 4.53 2qb0B1 PRO 75 HB2 -0.46 -0.02 0.02 -0.04 2.28 1.77 2qb0B1 PRO 75 HB3 -0.18 0.01 0.11 -0.04 2.02 1.92 2qb0B1 PRO 75 HG2 -0.25 -0.01 0.06 -0.04 2.03 1.79 2qb0B1 PRO 75 HG3 -0.21 0.16 0.06 -0.04 2.03 2.00 2qb0B1 PRO 75 HD2 -0.22 0.01 0.13 -0.04 3.68 3.56 2qb0B1 PRO 75 HD3 -0.16 0.28 -0.29 -0.04 3.65 3.45 2qb0B1 HIS 76 H -0.14 0.08 -0.23 -0.55 8.41 7.57 2qb0B1 HIS 76 HA 0.00 0.20 0.70 -0.75 4.63 4.78 2qb0B1 HIS 76 HB2 -0.00 0.01 0.04 -0.04 3.26 3.27 2qb0B1 HIS 76 HB3 -0.00 0.01 0.06 -0.04 3.20 3.22 2qb0B1 HIS 76 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.92 2qb0B1 HIS 76 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2qb0B1 SER 77 H 0.09 0.05 -0.11 -0.55 8.46 7.94 2qb0B1 SER 77 HA 0.06 0.24 0.95 -0.75 4.49 4.99 2qb0B1 SER 77 HB2 0.08 0.03 -0.04 -0.04 3.95 3.98 2qb0B1 SER 77 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 2qb0B1 GLY 78 H 0.11 0.70 0.11 -0.55 8.43 8.80 2qb0B1 GLY 78 HA2 0.39 0.01 0.24 -0.51 4.01 4.14 2qb0B1 GLY 78 HA3 0.24 0.21 -0.05 -0.51 4.01 3.90 2qb0B1 ASP 79 H 0.10 0.20 -0.21 -0.55 8.40 7.94 2qb0B1 ASP 79 HA 0.09 0.04 0.46 -0.75 4.63 4.46 2qb0B1 ASP 79 HB2 0.04 0.03 0.00 -0.04 2.71 2.73 2qb0B1 ASP 79 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 2qb0B1 VAL 80 H 0.04 0.19 -0.25 -0.55 8.24 7.67 2qb0B1 VAL 80 HA -0.08 0.05 0.43 -0.75 4.13 3.78 2qb0B1 VAL 80 HB -0.05 0.14 0.15 -0.04 2.12 2.31 2qb0B1 VAL 80 HG13 -0.36 0.01 -0.11 -0.04 0.97 0.47 2qb0B1 VAL 80 HG23 -0.06 0.00 0.03 -0.04 0.95 0.88 2qb0B1 LEU 81 H 0.11 0.58 -0.06 -0.55 8.37 8.44 2qb0B1 LEU 81 HA 0.07 0.03 0.37 -0.75 4.35 4.06 2qb0B1 LEU 81 HB2 0.47 0.08 0.06 -0.04 1.64 2.21 2qb0B1 LEU 81 HB3 0.60 -0.02 -0.09 -0.04 1.64 2.09 2qb0B1 LEU 81 HG -0.00 -0.02 -0.07 -0.04 1.64 1.51 2qb0B1 LEU 81 HD13 -0.35 -0.00 -0.07 -0.04 0.93 0.47 2qb0B1 LEU 81 HD23 0.15 0.04 -0.19 -0.04 0.89 0.85 2qb0B1 TYR 82 H 0.15 0.54 -0.21 -0.55 8.29 8.21 2qb0B1 TYR 82 HA -0.77 0.05 0.40 -0.75 4.56 3.49 2qb0B1 TYR 82 HB2 -0.78 0.01 0.11 -0.04 3.06 2.36 2qb0B1 TYR 82 HB3 -0.21 0.08 0.16 -0.04 2.98 2.97 2qb0B1 TYR 82 HD2 -0.65 0.05 -0.15 -0.04 7.15 6.37 2qb0B1 TYR 82 HE2 -0.09 0.12 -0.08 -0.04 6.85 6.76 2qb0B1 GLU 83 H 0.06 0.57 -0.08 -0.55 8.60 8.60 2qb0B1 GLU 83 HA -0.03 0.00 0.47 -0.75 4.29 3.98 2qb0B1 GLU 83 HB2 -0.03 0.11 0.15 -0.04 2.09 2.28 2qb0B1 GLU 83 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 2qb0B1 GLU 83 HG2 0.12 0.14 0.10 -0.04 2.34 2.66 2qb0B1 GLU 83 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 2qb0B1 LEU 84 H 0.01 0.62 -0.18 -0.55 8.37 8.27 2qb0B1 LEU 84 HA 0.04 0.02 0.42 -0.75 4.35 4.07 2qb0B1 LEU 84 HB2 0.00 0.22 0.14 -0.04 1.64 1.96 2qb0B1 LEU 84 HB3 0.49 0.08 0.08 -0.04 1.64 2.25 2qb0B1 LEU 84 HG 0.04 0.01 -0.02 -0.04 1.64 1.63 2qb0B1 LEU 84 HD13 0.44 -0.02 -0.06 -0.04 0.93 1.26 2qb0B1 LEU 84 HD23 0.63 -0.02 -0.07 -0.04 0.89 1.39 2qb0B1 LEU 85 H 0.17 0.55 -0.20 -0.55 8.37 8.35 2qb0B1 LEU 85 HA -0.02 -0.01 0.39 -0.75 4.35 3.95 2qb0B1 LEU 85 HB2 0.03 0.04 0.12 -0.04 1.64 1.78 2qb0B1 LEU 85 HB3 -0.32 0.21 0.16 -0.04 1.64 1.65 2qb0B1 LEU 85 HG -0.32 -0.03 -0.14 -0.04 1.64 1.11 2qb0B1 LEU 85 HD13 -0.64 -0.03 0.00 -0.04 0.93 0.22 2qb0B1 LEU 85 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.59 2qb0B1 GLN 86 H -0.20 0.44 -0.18 -0.55 8.47 7.98 2qb0B1 GLN 86 HA -0.20 0.01 0.44 -0.75 4.36 3.86 2qb0B1 GLN 86 HB2 -0.03 0.10 0.14 -0.04 2.15 2.32 2qb0B1 GLN 86 HB3 -0.12 -0.04 0.06 -0.04 2.02 1.87 2qb0B1 GLN 86 HG2 -0.69 0.29 0.04 -0.04 2.40 1.99 2qb0B1 GLN 86 HG3 -0.25 -0.07 -0.00 -0.04 2.39 2.02 2qb0B1 GLN 86 HE21 -0.19 0.01 -0.01 -0.04 6.97 6.74 2qb0B1 GLN 86 HE22 -0.16 -0.01 0.03 -0.04 7.69 7.51 2qb0B1 HIS 87 H 0.20 0.56 -0.15 -0.55 8.41 8.48 2qb0B1 HIS 87 HA -0.01 0.01 0.53 -0.75 4.63 4.41 2qb0B1 HIS 87 HB2 0.07 0.15 0.20 -0.04 3.26 3.64 2qb0B1 HIS 87 HB3 0.07 -0.04 0.02 -0.04 3.20 3.21 2qb0B1 HIS 87 HD2 -0.02 0.15 0.06 -0.04 6.97 7.12 2qb0B1 HIS 87 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2qb0B1 ILE 88 H 0.10 0.49 -0.14 -0.55 8.25 8.16 2qb0B1 ILE 88 HA 0.07 0.05 0.43 -0.75 4.18 3.98 2qb0B1 ILE 88 HB -0.04 0.10 0.17 -0.04 1.89 2.08 2qb0B1 ILE 88 HG12 0.17 -0.02 -0.02 -0.04 1.49 1.59 2qb0B1 ILE 88 HG13 0.25 0.12 0.02 -0.04 1.21 1.55 2qb0B1 ILE 88 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 2qb0B1 ILE 88 HD13 0.39 -0.03 -0.09 -0.04 0.88 1.11 2qb0B1 LEU 89 H -0.10 0.46 -0.16 -0.55 8.37 8.03 2qb0B1 LEU 89 HA -0.12 -0.00 0.50 -0.75 4.35 3.96 2qb0B1 LEU 89 HB2 -0.14 0.12 0.15 -0.04 1.64 1.74 2qb0B1 LEU 89 HB3 -0.13 -0.06 0.04 -0.04 1.64 1.46 2qb0B1 LEU 89 HG -0.25 0.16 0.07 -0.04 1.64 1.58 2qb0B1 LEU 89 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 2qb0B1 LEU 89 HD23 -0.26 -0.03 0.02 -0.04 0.89 0.58 2qb0B1 LYS 90 H -0.07 0.36 -0.22 -0.55 8.42 7.93 2qb0B1 LYS 90 HA -0.06 0.00 0.45 -0.75 4.32 3.95 2qb0B1 LYS 90 HB2 -0.13 0.21 0.24 -0.04 1.87 2.14 2qb0B1 LYS 90 HB3 -0.11 0.01 0.06 -0.04 1.79 1.71 2qb0B1 LYS 90 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.34 2qb0B1 LYS 90 HG3 -0.14 -0.06 0.02 -0.04 1.46 1.24 2qb0B1 LYS 90 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 2qb0B1 LYS 90 HD3 -0.05 0.05 0.15 -0.04 1.68 1.79 2qb0B1 LYS 90 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 2qb0B1 LYS 90 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.88 2qb0B1 GLN 91 H -0.01 0.51 -0.09 -0.55 8.47 8.34 2qb0B1 GLN 91 HA 0.00 0.24 0.92 -0.75 4.36 4.77 2qb0B1 GLN 91 HB2 0.04 -0.04 0.19 -0.04 2.15 2.29 2qb0B1 GLN 91 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2qb0B1 GLN 91 HG2 0.06 -0.10 0.04 -0.04 2.40 2.36 2qb0B1 GLN 91 HG3 0.04 0.33 0.17 -0.04 2.39 2.89 2qb0B1 GLN 91 HE21 0.07 -0.05 0.00 -0.04 6.97 6.95 2qb0B1 GLN 91 HE22 0.04 0.12 -0.08 -0.04 7.69 7.73 2qb0B1 ALA 92 H -0.02 0.21 -0.69 -0.55 8.40 7.35 2qb0B1 ALA 92 HA 0.01 -0.00 0.61 -0.75 4.34 4.20 2qb0B1 ALA 92 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2qb0B1 GLY 93 H 0.03 0.07 0.15 -0.55 8.43 8.13 2qb0B1 GLY 93 HA2 0.05 0.17 0.67 -0.51 4.01 4.39 2qb0B1 GLY 93 HA3 0.07 0.01 0.35 -0.51 4.01 3.93 2qb0B1 PRO 94 HA 0.10 0.05 0.40 -0.51 4.44 4.48 2qb0B1 PRO 94 HB2 0.12 -0.07 -0.06 -0.04 2.28 2.24 2qb0B1 PRO 94 HB3 0.10 0.10 0.08 -0.04 2.02 2.27 2qb0B1 PRO 94 HG2 0.19 0.04 -0.05 -0.04 2.03 2.16 2qb0B1 PRO 94 HG3 0.06 0.11 0.05 -0.04 2.03 2.21 2qb0B1 PRO 94 HD2 0.11 0.08 0.16 -0.04 3.68 3.99 2qb0B1 PRO 94 HD3 0.11 0.20 0.20 -0.04 3.65 4.12 2qb0B1 ASN 95 H 0.20 0.20 0.09 -0.55 8.53 8.48 2qb0B1 ASN 95 HA 0.10 0.08 0.89 -0.75 4.76 5.09 2qb0B1 ASN 95 HB2 0.06 0.14 0.03 -0.04 2.88 3.06 2qb0B1 ASN 95 HB3 0.09 0.03 0.21 -0.04 2.79 3.08 2qb0B1 ASN 95 HD21 -0.22 -0.02 -0.02 -0.04 7.03 6.74 2qb0B1 ASN 95 HD22 -0.09 0.07 0.04 -0.04 7.74 7.71 2qb0B1 ILE 96 H -0.30 0.06 0.02 -0.55 8.25 7.48 2qb0B1 ILE 96 HA -0.12 -0.05 0.41 -0.75 4.18 3.67 2qb0B1 ILE 96 HB 0.11 0.02 -0.25 -0.04 1.89 1.72 2qb0B1 ILE 96 HG12 0.00 -0.09 0.08 -0.04 1.49 1.44 2qb0B1 ILE 96 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 2qb0B1 ILE 96 HG23 0.15 0.04 -0.12 -0.04 0.93 0.97 2qb0B1 ILE 96 HD13 0.04 0.03 -0.04 -0.04 0.88 0.86 2qb0B1 PHE 97 H 0.10 0.18 0.12 -0.55 8.34 8.19 2qb0B1 PHE 97 HA -0.34 0.19 0.41 -0.75 4.62 4.13 2qb0B1 PHE 97 HB2 -0.26 0.07 0.11 -0.04 3.15 3.03 2qb0B1 PHE 97 HB3 -0.99 -0.04 0.14 -0.04 3.06 2.13 2qb0B1 PHE 97 HD2 -1.22 0.00 -0.07 -0.04 7.28 5.96 2qb0B1 PHE 97 HE2 -0.40 0.02 -0.06 -0.04 7.38 6.89 2qb0B1 PHE 97 HZ -0.25 0.01 -0.06 -0.04 7.32 6.99 2qb0B1 GLU 98 H -0.20 0.11 -0.04 -0.55 8.60 7.92 2qb0B1 GLU 98 HA -0.51 0.13 0.43 -0.75 4.29 3.59 2qb0B1 GLU 98 HB2 0.05 0.00 0.05 -0.04 2.09 2.15 2qb0B1 GLU 98 HB3 -0.21 0.02 -0.03 -0.04 1.99 1.73 2qb0B1 GLU 98 HG2 -0.13 0.03 -0.02 -0.04 2.34 2.18 2qb0B1 GLU 98 HG3 -0.09 0.00 0.03 -0.04 2.34 2.23 2qb0B1 MET 99 H -0.41 -0.05 -0.40 -0.55 8.47 7.07 2qb0B1 MET 99 HA -0.61 0.12 0.38 -0.75 4.52 3.65 2qb0B1 MET 99 HB2 -0.59 -0.08 0.09 -0.04 2.15 1.53 2qb0B1 MET 99 HB3 -0.26 0.10 0.06 -0.04 2.03 1.89 2qb0B1 MET 99 HG2 -0.30 0.05 -0.20 -0.04 2.63 2.14 2qb0B1 MET 99 HG3 -1.17 0.01 -0.03 -0.04 2.56 1.33 2qb0B1 MET 99 HE3 0.08 0.01 -0.09 -0.04 2.10 2.06 2qb0B1 LEU 100 H -0.27 0.48 -0.18 -0.55 8.37 7.85 2qb0B1 LEU 100 HA -0.14 0.06 0.51 -0.75 4.35 4.03 2qb0B1 LEU 100 HB2 -0.16 0.12 0.10 -0.04 1.64 1.65 2qb0B1 LEU 100 HB3 -0.29 0.04 -0.01 -0.04 1.64 1.34 2qb0B1 LEU 100 HG -0.14 -0.08 -0.03 -0.04 1.64 1.35 2qb0B1 LEU 100 HD13 -0.63 0.02 -0.06 -0.04 0.93 0.22 2qb0B1 LEU 100 HD23 -0.18 0.01 -0.04 -0.04 0.89 0.64 2qb0B1 ARG 101 H -0.54 0.35 -0.27 -0.55 8.46 7.45 2qb0B1 ARG 101 HA -0.40 0.08 0.40 -0.75 4.34 3.67 2qb0B1 ARG 101 HB2 -1.08 0.02 0.05 -0.04 1.90 0.84 2qb0B1 ARG 101 HB3 -0.55 0.00 0.20 -0.04 1.80 1.41 2qb0B1 ARG 101 HG2 -0.36 -0.06 -0.06 -0.04 1.67 1.15 2qb0B1 ARG 101 HG3 -0.23 0.04 -0.15 -0.04 1.67 1.29 2qb0B1 ARG 101 HD2 -0.19 -0.02 -0.09 -0.04 3.22 2.87 2qb0B1 ARG 101 HD3 -0.27 0.00 -0.14 -0.04 3.22 2.77 2qb0B1 ILE 102 H -0.18 0.54 -0.19 -0.55 8.25 7.87 2qb0B1 ILE 102 HA -0.05 0.03 0.43 -0.75 4.18 3.83 2qb0B1 ILE 102 HB 0.12 0.11 0.17 -0.04 1.89 2.25 2qb0B1 ILE 102 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 2qb0B1 ILE 102 HG13 -0.08 -0.04 0.06 -0.04 1.21 1.11 2qb0B1 ILE 102 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 2qb0B1 ILE 102 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.88 2qb0B1 ASP 103 H -0.01 0.34 -0.11 -0.55 8.40 8.08 2qb0B1 ASP 103 HA 0.06 0.05 0.41 -0.75 4.63 4.40 2qb0B1 ASP 103 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 2qb0B1 ASP 103 HB3 0.11 -0.02 -0.03 -0.04 2.70 2.72 2qb0B1 GLU 104 H -0.04 0.58 -0.12 -0.55 8.60 8.47 2qb0B1 GLU 104 HA 0.09 0.12 0.83 -0.75 4.29 4.57 2qb0B1 GLU 104 HB2 0.00 0.15 -0.00 -0.04 2.09 2.20 2qb0B1 GLU 104 HB3 0.16 -0.14 -0.10 -0.04 1.99 1.87 2qb0B1 GLU 104 HG2 0.04 -0.13 -0.15 -0.04 2.34 2.06 2qb0B1 GLU 104 HG3 0.02 0.01 -0.13 -0.04 2.34 2.19 2qb0B1 GLY 105 H -0.07 0.26 -0.08 -0.55 8.43 7.99 2qb0B1 GLY 105 HA2 -0.08 0.10 0.38 -0.51 4.01 3.90 2qb0B1 GLY 105 HA3 -0.06 0.08 0.62 -0.51 4.01 4.15 2qb0B1 LEU 106 H -0.08 0.18 0.12 -0.55 8.37 8.04 2qb0B1 LEU 106 HA -0.03 0.22 0.72 -0.75 4.35 4.51 2qb0B1 LEU 106 HB2 -0.12 -0.01 -0.05 -0.04 1.64 1.42 2qb0B1 LEU 106 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.62 2qb0B1 LEU 106 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 2qb0B1 LEU 106 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2qb0B1 LEU 106 HD23 0.01 -0.00 -0.24 -0.04 0.89 0.62 2qb0B1 ARG 107 H 0.05 0.47 0.11 -0.55 8.46 8.54 2qb0B1 ARG 107 HA -0.03 0.13 0.93 -0.75 4.34 4.61 2qb0B1 ARG 107 HB2 0.15 0.02 -0.00 -0.04 1.90 2.03 2qb0B1 ARG 107 HB3 0.05 0.11 -0.01 -0.04 1.80 1.91 2qb0B1 ARG 107 HG2 -0.24 -0.01 -0.44 -0.04 1.67 0.94 2qb0B1 ARG 107 HG3 -0.96 0.05 -0.14 -0.04 1.67 0.57 2qb0B1 ARG 107 HD2 -0.19 0.04 0.02 -0.04 3.22 3.05 2qb0B1 ARG 107 HD3 -0.16 -0.01 0.06 -0.04 3.22 3.07 2qb0B1 LEU 108 H 0.02 0.18 0.17 -0.55 8.37 8.19 2qb0B1 LEU 108 HA 0.04 0.10 0.71 -0.75 4.35 4.46 2qb0B1 LEU 108 HB2 0.02 0.00 0.12 -0.04 1.64 1.73 2qb0B1 LEU 108 HB3 0.02 0.12 0.16 -0.04 1.64 1.90 2qb0B1 LEU 108 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2qb0B1 LEU 108 HD13 0.01 0.03 -0.17 -0.04 0.93 0.76 2qb0B1 LEU 108 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 2qb0B1 LYS 109 H 0.07 0.10 0.04 -0.55 8.42 8.07 2qb0B1 LYS 109 HA 0.06 0.35 1.07 -0.75 4.32 5.05 2qb0B1 LYS 109 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 2qb0B1 LYS 109 HB3 0.05 -0.09 0.09 -0.04 1.79 1.80 2qb0B1 LYS 109 HG2 0.05 -0.07 -0.01 -0.04 1.46 1.39 2qb0B1 LYS 109 HG3 0.09 0.29 -0.27 -0.04 1.46 1.53 2qb0B1 LYS 109 HD2 0.05 -0.00 0.05 -0.04 1.69 1.74 2qb0B1 LYS 109 HD3 0.04 0.17 0.12 -0.04 1.68 1.98 2qb0B1 LYS 109 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2qb0B1 LYS 109 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2qb0B1 ILE 110 H 0.08 0.32 0.23 -0.55 8.25 8.32 2qb0B1 ILE 110 HA 0.14 0.19 0.50 -0.75 4.18 4.25 2qb0B1 ILE 110 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 2qb0B1 ILE 110 HG12 -0.04 -0.07 -0.06 -0.04 1.49 1.28 2qb0B1 ILE 110 HG13 0.06 0.08 -0.07 -0.04 1.21 1.23 2qb0B1 ILE 110 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 2qb0B1 ILE 110 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 2qb0B1 TYR 111 H 0.04 0.62 0.44 -0.55 8.29 8.83 2qb0B1 TYR 111 HA 0.11 0.10 0.63 -0.75 4.56 4.65 2qb0B1 TYR 111 HB2 0.04 -0.03 0.14 -0.04 3.06 3.18 2qb0B1 TYR 111 HB3 0.06 0.10 -0.08 -0.04 2.98 3.01 2qb0B1 TYR 111 HD2 0.05 0.18 -0.16 -0.04 7.15 7.18 2qb0B1 TYR 111 HE2 0.05 -0.05 -0.27 -0.04 6.85 6.54 2qb0B1 LYS 112 H 0.18 0.19 0.14 -0.55 8.42 8.37 2qb0B1 LYS 112 HA -0.21 0.18 0.75 -0.75 4.32 4.29 2qb0B1 LYS 112 HB2 -0.03 0.01 0.06 -0.04 1.87 1.87 2qb0B1 LYS 112 HB3 -0.17 0.03 -0.10 -0.04 1.79 1.50 2qb0B1 LYS 112 HG2 -0.54 0.05 -0.21 -0.04 1.46 0.72 2qb0B1 LYS 112 HG3 -0.02 -0.10 -0.14 -0.04 1.46 1.16 2qb0B1 LYS 112 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2qb0B1 LYS 112 HD3 -0.18 0.06 -0.03 -0.04 1.68 1.49 2qb0B1 LYS 112 HE2 -0.14 0.03 -0.05 -0.04 2.99 2.79 2qb0B1 LYS 112 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 2qb0B1 ASP 113 H -0.15 0.33 0.12 -0.55 8.40 8.16 2qb0B1 ASP 113 HA 0.14 0.19 0.51 -0.75 4.63 4.72 2qb0B1 ASP 113 HB2 0.05 -0.07 0.21 -0.04 2.71 2.86 2qb0B1 ASP 113 HB3 -0.03 0.10 0.07 -0.04 2.70 2.81 2qb0B1 THR 114 H 0.04 0.16 0.14 -0.55 8.28 8.06 2qb0B1 THR 114 HA -0.01 0.14 0.41 -0.75 4.39 4.18 2qb0B1 THR 114 HB -0.00 0.05 0.07 -0.04 4.32 4.39 2qb0B1 THR 114 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 2qb0B1 GLU 115 H -0.08 -0.06 -0.19 -0.55 8.60 7.72 2qb0B1 GLU 115 HA -0.16 0.14 0.49 -0.75 4.29 4.01 2qb0B1 GLU 115 HB2 -0.45 -0.27 0.15 -0.04 2.09 1.48 2qb0B1 GLU 115 HB3 -0.62 0.06 0.00 -0.04 1.99 1.39 2qb0B1 GLU 115 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2qb0B1 GLU 115 HG3 0.11 0.03 0.04 -0.04 2.34 2.48 2qb0B1 GLY 116 H -0.35 -0.26 0.03 -0.55 8.43 7.31 2qb0B1 GLY 116 HA2 -0.23 0.10 0.18 -0.51 4.01 3.54 2qb0B1 GLY 116 HA3 -0.31 0.16 0.56 -0.51 4.01 3.91 2qb0B1 TYR 117 H -0.36 -0.22 0.15 -0.55 8.29 7.31 2qb0B1 TYR 117 HA -0.16 0.23 0.69 -0.75 4.56 4.57 2qb0B1 TYR 117 HB2 -0.07 -0.06 0.04 -0.04 3.06 2.93 2qb0B1 TYR 117 HB3 -0.05 0.21 0.08 -0.04 2.98 3.18 2qb0B1 TYR 117 HD2 -0.04 0.07 -0.05 -0.04 7.15 7.09 2qb0B1 TYR 117 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 2qb0B1 TYR 118 H 0.10 0.25 0.23 -0.55 8.29 8.32 2qb0B1 TYR 118 HA -0.08 0.24 0.60 -0.75 4.56 4.57 2qb0B1 TYR 118 HB2 0.01 -0.07 0.21 -0.04 3.06 3.17 2qb0B1 TYR 118 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.93 2qb0B1 TYR 118 HD2 0.01 0.09 -0.06 -0.04 7.15 7.14 2qb0B1 TYR 118 HE2 0.02 0.08 -0.25 -0.04 6.85 6.65 2qb0B1 THR 119 H -0.20 0.76 0.47 -0.55 8.28 8.77 2qb0B1 THR 119 HA -0.02 0.26 0.92 -0.75 4.39 4.79 2qb0B1 THR 119 HB -0.89 -0.01 -0.10 -0.04 4.32 3.28 2qb0B1 THR 119 HG23 0.03 0.04 -0.30 -0.04 1.22 0.95 2qb0B1 ILE 120 H 0.12 0.54 0.20 -0.55 8.25 8.56 2qb0B1 ILE 120 HA 0.27 0.16 0.40 -0.75 4.18 4.25 2qb0B1 ILE 120 HB 0.10 -0.00 -0.28 -0.04 1.89 1.67 2qb0B1 ILE 120 HG12 0.10 -0.02 -0.05 -0.04 1.49 1.47 2qb0B1 ILE 120 HG13 0.15 0.05 -0.40 -0.04 1.21 0.97 2qb0B1 ILE 120 HG23 0.10 0.00 -0.22 -0.04 0.93 0.77 2qb0B1 ILE 120 HD13 0.06 0.03 -0.16 -0.04 0.88 0.76 2qb0B1 GLY 121 H 0.16 0.49 0.15 -0.55 8.43 8.68 2qb0B1 GLY 121 HA2 0.10 0.08 0.38 -0.51 4.01 4.05 2qb0B1 GLY 121 HA3 0.13 -0.02 0.42 -0.51 4.01 4.03 2qb0B1 ILE 122 H 0.20 0.14 0.12 -0.55 8.25 8.15 2qb0B1 ILE 122 HA 0.09 0.54 0.87 -0.75 4.18 4.93 2qb0B1 ILE 122 HB 0.20 -0.07 0.16 -0.04 1.89 2.14 2qb0B1 ILE 122 HG12 -0.18 0.24 -0.06 -0.04 1.49 1.44 2qb0B1 ILE 122 HG13 -0.04 -0.17 -0.11 -0.04 1.21 0.85 2qb0B1 ILE 122 HG23 -0.16 0.03 -0.16 -0.04 0.93 0.60 2qb0B1 ILE 122 HD13 -0.68 -0.02 -0.07 -0.04 0.88 0.06 2qb0B1 GLY 123 H 0.26 0.30 -0.26 -0.55 8.43 8.18 2qb0B1 GLY 123 HA2 0.24 0.00 0.17 -0.51 4.01 3.92 2qb0B1 GLY 123 HA3 0.35 0.05 0.26 -0.51 4.01 4.16 2qb0B1 HIS 124 H 0.28 0.36 -0.25 -0.55 8.41 8.26 2qb0B1 HIS 124 HA 0.02 0.15 0.72 -0.75 4.63 4.76 2qb0B1 HIS 124 HB2 0.14 -0.02 -0.08 -0.04 3.26 3.26 2qb0B1 HIS 124 HB3 0.10 0.03 0.05 -0.04 3.20 3.34 2qb0B1 HIS 124 HD2 0.02 -0.15 -0.42 -0.04 6.97 6.38 2qb0B1 HIS 124 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2qb0B1 LEU 125 H -0.30 0.22 0.15 -0.55 8.37 7.89 2qb0B1 LEU 125 HA -0.07 0.07 0.51 -0.75 4.35 4.11 2qb0B1 LEU 125 HB2 -0.11 0.05 0.05 -0.04 1.64 1.59 2qb0B1 LEU 125 HB3 -0.23 0.02 0.10 -0.04 1.64 1.48 2qb0B1 LEU 125 HG -0.13 -0.03 -0.42 -0.04 1.64 1.02 2qb0B1 LEU 125 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.70 2qb0B1 LEU 125 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 2qb0B1 LEU 126 H 0.01 0.52 0.33 -0.55 8.37 8.68 2qb0B1 LEU 126 HA 0.06 0.15 0.76 -0.75 4.35 4.56 2qb0B1 LEU 126 HB2 0.09 0.07 0.17 -0.04 1.64 1.92 2qb0B1 LEU 126 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 2qb0B1 LEU 126 HG 0.16 0.10 -0.13 -0.04 1.64 1.73 2qb0B1 LEU 126 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 2qb0B1 LEU 126 HD23 0.16 -0.00 -0.11 -0.04 0.89 0.89 2qb0B1 THR 127 H 0.04 0.34 0.26 -0.55 8.28 8.36 2qb0B1 THR 127 HA -0.06 0.13 0.40 -0.75 4.39 4.11 2qb0B1 THR 127 HB 0.01 0.26 -0.06 -0.04 4.32 4.49 2qb0B1 THR 127 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.00 2qb0B1 LYS 128 H -0.09 0.18 0.11 -0.55 8.42 8.07 2qb0B1 LYS 128 HA -0.15 0.16 0.74 -0.75 4.32 4.31 2qb0B1 LYS 128 HB2 -0.18 -0.00 0.07 -0.04 1.87 1.72 2qb0B1 LYS 128 HB3 -0.24 0.04 0.13 -0.04 1.79 1.68 2qb0B1 LYS 128 HG2 -1.63 0.02 -0.02 -0.04 1.46 -0.22 2qb0B1 LYS 128 HG3 -0.46 -0.04 -0.10 -0.04 1.46 0.83 2qb0B1 LYS 128 HD2 -0.24 -0.00 -0.01 -0.04 1.69 1.40 2qb0B1 LYS 128 HD3 -0.37 0.01 -0.00 -0.04 1.68 1.28 2qb0B1 LYS 128 HE2 -0.32 0.01 -0.02 -0.04 2.99 2.62 2qb0B1 LYS 128 HE3 -0.42 0.00 -0.05 -0.04 2.99 2.47 2qb0B1 SER 129 H 0.05 -0.04 -0.30 -0.55 8.46 7.63 2qb0B1 SER 129 HA 0.07 0.15 0.54 -0.75 4.49 4.50 2qb0B1 SER 129 HB2 0.04 0.01 0.07 -0.04 3.95 4.03 2qb0B1 SER 129 HB3 0.08 0.02 0.02 -0.04 3.93 4.01 2qb0B1 PRO 130 HA 0.12 0.21 0.54 -0.51 4.44 4.80 2qb0B1 PRO 130 HB2 0.06 -0.00 0.07 -0.04 2.28 2.37 2qb0B1 PRO 130 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 2qb0B1 PRO 130 HG2 0.05 -0.01 0.07 -0.04 2.03 2.09 2qb0B1 PRO 130 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 2qb0B1 PRO 130 HD2 0.06 -0.03 0.24 -0.04 3.68 3.91 2qb0B1 PRO 130 HD3 0.07 0.23 0.27 -0.04 3.65 4.18 2qb0B1 SER 131 H 0.10 0.01 -0.21 -0.55 8.46 7.81 2qb0B1 SER 131 HA 0.08 0.13 0.51 -0.75 4.49 4.45 2qb0B1 SER 131 HB2 0.04 0.10 0.08 -0.04 3.95 4.13 2qb0B1 SER 131 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 2qb0B1 LEU 132 H -0.02 0.16 0.19 -0.55 8.37 8.15 2qb0B1 LEU 132 HA -0.49 0.21 0.56 -0.75 4.35 3.87 2qb0B1 LEU 132 HB2 -0.16 0.12 0.09 -0.04 1.64 1.66 2qb0B1 LEU 132 HB3 -0.09 -0.02 0.11 -0.04 1.64 1.59 2qb0B1 LEU 132 HG -0.16 -0.07 -0.12 -0.04 1.64 1.24 2qb0B1 LEU 132 HD13 -0.43 0.01 0.01 -0.04 0.93 0.49 2qb0B1 LEU 132 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.80 2qb0B1 ASN 133 H -0.05 0.11 0.01 -0.55 8.53 8.05 2qb0B1 ASN 133 HA -0.05 0.11 0.41 -0.75 4.76 4.47 2qb0B1 ASN 133 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.87 2qb0B1 ASN 133 HB3 -0.02 0.07 -0.00 -0.04 2.79 2.80 2qb0B1 ASN 133 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 2qb0B1 ASN 133 HD22 -0.02 0.02 0.01 -0.04 7.74 7.72 2qb0B1 ALA 134 H -0.02 0.11 -0.34 -0.55 8.40 7.61 2qb0B1 ALA 134 HA -0.01 0.11 0.46 -0.75 4.34 4.15 2qb0B1 ALA 134 HB3 0.01 0.05 0.00 -0.04 1.41 1.43 2qb0B1 ALA 135 H -0.08 0.22 -0.43 -0.55 8.40 7.56 2qb0B1 ALA 135 HA 0.00 0.09 0.43 -0.75 4.34 4.11 2qb0B1 ALA 135 HB3 -0.15 0.08 0.07 -0.04 1.41 1.38 2qb0B1 LYS 136 H -0.07 0.38 -0.13 -0.55 8.42 8.04 2qb0B1 LYS 136 HA -0.03 0.05 0.54 -0.75 4.32 4.13 2qb0B1 LYS 136 HB2 -0.04 0.11 0.09 -0.04 1.87 1.99 2qb0B1 LYS 136 HB3 -0.03 -0.10 0.05 -0.04 1.79 1.68 2qb0B1 LYS 136 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.27 2qb0B1 LYS 136 HG3 -0.10 0.16 0.01 -0.04 1.46 1.49 2qb0B1 LYS 136 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.53 2qb0B1 LYS 136 HD3 -0.03 -0.10 -0.09 -0.04 1.68 1.42 2qb0B1 LYS 136 HE2 -0.04 0.00 -0.24 -0.04 2.99 2.68 2qb0B1 LYS 136 HE3 -0.08 0.01 -0.09 -0.04 2.99 2.80 2qb0B1 SER 137 H -0.02 0.29 -0.33 -0.55 8.46 7.86 2qb0B1 SER 137 HA -0.01 0.04 0.48 -0.75 4.49 4.25 2qb0B1 SER 137 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 2qb0B1 SER 137 HB3 -0.01 0.09 0.14 -0.04 3.93 4.10 2qb0B1 GLU 138 H 0.00 0.39 -0.18 -0.55 8.60 8.27 2qb0B1 GLU 138 HA 0.01 0.08 0.50 -0.75 4.29 4.13 2qb0B1 GLU 138 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 2qb0B1 GLU 138 HB3 0.04 0.06 0.07 -0.04 1.99 2.11 2qb0B1 GLU 138 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2qb0B1 GLU 138 HG3 0.01 0.11 0.07 -0.04 2.34 2.48 2qb0B1 LEU 139 H 0.01 0.24 -0.37 -0.55 8.37 7.71 2qb0B1 LEU 139 HA 0.02 0.11 0.47 -0.75 4.35 4.19 2qb0B1 LEU 139 HB2 0.02 0.15 0.09 -0.04 1.64 1.86 2qb0B1 LEU 139 HB3 0.00 -0.00 0.16 -0.04 1.64 1.76 2qb0B1 LEU 139 HG -0.00 -0.05 -0.21 -0.04 1.64 1.33 2qb0B1 LEU 139 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2qb0B1 LEU 139 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2qb0B1 ASP 140 H -0.00 0.54 -0.07 -0.55 8.40 8.32 2qb0B1 ASP 140 HA -0.00 0.05 0.58 -0.75 4.63 4.50 2qb0B1 ASP 140 HB2 -0.00 0.13 0.14 -0.04 2.71 2.93 2qb0B1 ASP 140 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 2qb0B1 LYS 141 H 0.00 0.28 -0.44 -0.55 8.42 7.71 2qb0B1 LYS 141 HA 0.00 0.05 0.51 -0.75 4.32 4.12 2qb0B1 LYS 141 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 2qb0B1 LYS 141 HB3 0.01 0.14 0.09 -0.04 1.79 1.99 2qb0B1 LYS 141 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 2qb0B1 LYS 141 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2qb0B1 LYS 141 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 2qb0B1 LYS 141 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2qb0B1 LYS 141 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2qb0B1 LYS 141 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2qb0B1 ALA 142 H 0.00 0.24 -0.28 -0.55 8.40 7.82 2qb0B1 ALA 142 HA 0.00 0.10 0.54 -0.75 4.34 4.23 2qb0B1 ALA 142 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2qb0B1 ILE 143 H -0.01 0.39 -0.03 -0.55 8.25 8.05 2qb0B1 ILE 143 HA -0.02 0.07 0.63 -0.75 4.18 4.12 2qb0B1 ILE 143 HB -0.01 -0.01 0.14 -0.04 1.89 1.96 2qb0B1 ILE 143 HG12 -0.02 0.28 0.05 -0.04 1.49 1.75 2qb0B1 ILE 143 HG13 -0.02 -0.10 -0.06 -0.04 1.21 0.99 2qb0B1 ILE 143 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2qb0B1 ILE 143 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.69 2qb0B1 GLY 144 H -0.00 0.33 0.07 -0.55 8.43 8.28 2qb0B1 GLY 144 HA2 -0.00 0.08 0.27 -0.51 4.01 3.85 2qb0B1 GLY 144 HA3 -0.00 0.15 0.75 -0.51 4.01 4.40 2qb0B1 ARG 145 H -0.00 0.26 0.25 -0.55 8.46 8.41 2qb0B1 ARG 145 HA -0.00 0.08 0.41 -0.75 4.34 4.07 2qb0B1 ARG 145 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.87 2qb0B1 ARG 145 HB3 -0.00 0.26 0.01 -0.04 1.80 2.03 2qb0B1 ARG 145 HG2 -0.01 0.04 -0.23 -0.04 1.67 1.43 2qb0B1 ARG 145 HG3 -0.01 -0.10 -0.31 -0.04 1.67 1.20 2qb0B1 ARG 145 HD2 -0.01 -0.09 -0.71 -0.04 3.22 2.38 2qb0B1 ARG 145 HD3 -0.01 0.05 -0.21 -0.04 3.22 3.02 2qb0B1 ASN 146 H -0.00 0.21 0.09 -0.55 8.53 8.28 2qb0B1 ASN 146 HA -0.01 0.05 0.75 -0.75 4.76 4.80 2qb0B1 ASN 146 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 2qb0B1 ASN 146 HB3 -0.00 0.05 0.20 -0.04 2.79 3.00 2qb0B1 ASN 146 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 2qb0B1 ASN 146 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2qb0B1 THR 147 H -0.01 0.23 0.20 -0.55 8.28 8.16 2qb0B1 THR 147 HA -0.00 0.18 0.40 -0.75 4.39 4.21 2qb0B1 THR 147 HB -0.00 0.22 -0.07 -0.04 4.32 4.42 2qb0B1 THR 147 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 2qb0B1 ASN 148 H -0.01 0.04 -0.08 -0.55 8.53 7.94 2qb0B1 ASN 148 HA -0.01 0.00 0.28 -0.75 4.76 4.27 2qb0B1 ASN 148 HB2 -0.01 0.04 -0.23 -0.04 2.88 2.64 2qb0B1 ASN 148 HB3 -0.00 0.13 0.19 -0.04 2.79 3.06 2qb0B1 ASN 148 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2qb0B1 ASN 148 HD22 -0.00 0.03 0.00 -0.04 7.74 7.73 2qb0B1 GLY 149 H -0.01 -0.02 -0.28 -0.55 8.43 7.58 2qb0B1 GLY 149 HA2 -0.00 -0.04 0.27 -0.51 4.01 3.73 2qb0B1 GLY 149 HA3 -0.00 0.20 0.65 -0.51 4.01 4.34 2qb0B1 VAL 150 H 0.00 0.41 -0.33 -0.55 8.24 7.77 2qb0B1 VAL 150 HA 0.02 0.33 1.14 -0.75 4.13 4.87 2qb0B1 VAL 150 HB 0.01 0.06 0.07 -0.04 2.12 2.22 2qb0B1 VAL 150 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 2qb0B1 VAL 150 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2qb0B1 ILE 151 H 0.02 0.67 0.35 -0.55 8.25 8.74 2qb0B1 ILE 151 HA -0.00 0.16 0.95 -0.75 4.18 4.54 2qb0B1 ILE 151 HB -0.00 -0.18 0.07 -0.04 1.89 1.74 2qb0B1 ILE 151 HG12 0.03 0.16 0.07 -0.04 1.49 1.71 2qb0B1 ILE 151 HG13 0.02 0.06 -0.12 -0.04 1.21 1.14 2qb0B1 ILE 151 HG23 0.00 0.01 -0.22 -0.04 0.93 0.68 2qb0B1 ILE 151 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.69 2qb0B1 THR 152 H -0.02 0.05 0.14 -0.55 8.28 7.90 2qb0B1 THR 152 HA -0.01 0.29 0.74 -0.75 4.39 4.65 2qb0B1 THR 152 HB -0.05 -0.14 0.24 -0.04 4.32 4.33 2qb0B1 THR 152 HG23 -0.03 0.06 0.00 -0.04 1.22 1.21 2qb0B1 LYS 153 H -0.04 0.17 0.17 -0.55 8.42 8.17 2qb0B1 LYS 153 HA 0.00 0.24 0.38 -0.75 4.32 4.19 2qb0B1 LYS 153 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 2qb0B1 LYS 153 HB3 -0.04 -0.01 0.14 -0.04 1.79 1.85 2qb0B1 LYS 153 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.27 2qb0B1 LYS 153 HG3 0.02 0.05 0.02 -0.04 1.46 1.52 2qb0B1 LYS 153 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2qb0B1 LYS 153 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 2qb0B1 LYS 153 HE2 0.04 0.03 -0.02 -0.04 2.99 3.01 2qb0B1 LYS 153 HE3 0.04 0.02 -0.00 -0.04 2.99 3.00 2qb0B1 ASP 154 H -0.02 0.18 0.06 -0.55 8.40 8.07 2qb0B1 ASP 154 HA -0.21 0.16 0.32 -0.75 4.63 4.14 2qb0B1 ASP 154 HB2 -0.12 -0.20 0.19 -0.04 2.71 2.53 2qb0B1 ASP 154 HB3 -0.23 0.13 0.01 -0.04 2.70 2.58 2qb0B1 GLU 155 H -0.05 0.10 -0.33 -0.55 8.60 7.77 2qb0B1 GLU 155 HA -0.01 0.20 0.65 -0.75 4.29 4.37 2qb0B1 GLU 155 HB2 -0.02 -0.12 0.10 -0.04 2.09 2.02 2qb0B1 GLU 155 HB3 -0.02 0.12 0.03 -0.04 1.99 2.09 2qb0B1 GLU 155 HG2 -0.02 0.16 0.02 -0.04 2.34 2.45 2qb0B1 GLU 155 HG3 -0.05 -0.10 -0.06 -0.04 2.34 2.09 2qb0B1 ALA 156 H 0.01 0.28 -0.37 -0.55 8.40 7.78 2qb0B1 ALA 156 HA 0.06 0.10 0.50 -0.75 4.34 4.24 2qb0B1 ALA 156 HB3 0.06 0.12 0.06 -0.04 1.41 1.60 2qb0B1 GLU 157 H 0.05 -0.06 -0.30 -0.55 8.60 7.74 2qb0B1 GLU 157 HA 0.20 0.13 0.50 -0.75 4.29 4.37 2qb0B1 GLU 157 HB2 0.06 -0.07 0.20 -0.04 2.09 2.24 2qb0B1 GLU 157 HB3 0.05 0.14 0.08 -0.04 1.99 2.22 2qb0B1 GLU 157 HG2 -0.19 0.07 0.03 -0.04 2.34 2.21 2qb0B1 GLU 157 HG3 0.01 0.28 0.17 -0.04 2.34 2.75 2qb0B1 LYS 158 H 0.07 0.22 -0.43 -0.55 8.42 7.73 2qb0B1 LYS 158 HA 0.07 0.01 0.32 -0.75 4.32 3.96 2qb0B1 LYS 158 HB2 0.05 -0.03 0.15 -0.04 1.87 2.00 2qb0B1 LYS 158 HB3 0.02 0.12 0.19 -0.04 1.79 2.08 2qb0B1 LYS 158 HG2 0.01 0.09 -0.22 -0.04 1.46 1.29 2qb0B1 LYS 158 HG3 0.03 -0.10 0.04 -0.04 1.46 1.39 2qb0B1 LYS 158 HD2 0.02 -0.11 0.05 -0.04 1.69 1.61 2qb0B1 LYS 158 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 2qb0B1 LYS 158 HE2 0.00 0.14 0.09 -0.04 2.99 3.18 2qb0B1 LYS 158 HE3 -0.00 0.18 0.06 -0.04 2.99 3.19 2qb0B1 LEU 159 H 0.04 0.46 -0.17 -0.55 8.37 8.16 2qb0B1 LEU 159 HA -0.02 0.08 0.38 -0.75 4.35 4.04 2qb0B1 LEU 159 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 2qb0B1 LEU 159 HB3 -0.21 0.02 -0.04 -0.04 1.64 1.36 2qb0B1 LEU 159 HG -0.09 0.06 0.02 -0.04 1.64 1.59 2qb0B1 LEU 159 HD13 -0.13 -0.03 -0.11 -0.04 0.93 0.62 2qb0B1 LEU 159 HD23 -0.47 0.01 -0.06 -0.04 0.89 0.33 2qb0B1 PHE 160 H 0.28 0.40 -0.31 -0.55 8.34 8.16 2qb0B1 PHE 160 HA 0.25 0.09 0.41 -0.75 4.62 4.63 2qb0B1 PHE 160 HB2 0.16 0.02 0.15 -0.04 3.15 3.43 2qb0B1 PHE 160 HB3 0.14 0.03 0.19 -0.04 3.06 3.38 2qb0B1 PHE 160 HD2 0.11 0.08 -0.02 -0.04 7.28 7.41 2qb0B1 PHE 160 HE2 -0.16 -0.02 -0.07 -0.04 7.38 7.09 2qb0B1 PHE 160 HZ -0.11 0.01 -0.29 -0.04 7.32 6.88 2qb0B1 CYS 161 H 0.18 0.56 -0.16 -0.55 8.50 8.53 2qb0B1 CYS 161 HA -0.12 0.00 0.48 -0.75 4.58 4.18 2qb0B1 CYS 161 HB2 0.06 0.07 0.14 -0.04 2.97 3.20 2qb0B1 CYS 161 HB3 0.02 -0.01 0.02 -0.04 2.97 2.96 2qb0B1 GLN 162 H 0.04 0.55 -0.15 -0.55 8.47 8.36 2qb0B1 GLN 162 HA 0.00 0.03 0.49 -0.75 4.36 4.13 2qb0B1 GLN 162 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 2qb0B1 GLN 162 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2qb0B1 GLN 162 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 2qb0B1 GLN 162 HG3 0.02 0.06 0.07 -0.04 2.39 2.50 2qb0B1 GLN 162 HE21 -0.01 0.08 -0.01 -0.04 6.97 6.98 2qb0B1 GLN 162 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 2qb0B1 ASP 163 H 0.04 0.43 -0.32 -0.55 8.40 8.01 2qb0B1 ASP 163 HA -0.02 0.05 0.59 -0.75 4.63 4.50 2qb0B1 ASP 163 HB2 0.19 0.13 0.19 -0.04 2.71 3.17 2qb0B1 ASP 163 HB3 -0.17 -0.03 0.02 -0.04 2.70 2.48 2qb0B1 VAL 164 H -0.12 0.56 0.01 -0.55 8.24 8.13 2qb0B1 VAL 164 HA 0.00 0.02 0.48 -0.75 4.13 3.88 2qb0B1 VAL 164 HB -0.19 0.10 0.19 -0.04 2.12 2.18 2qb0B1 VAL 164 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2qb0B1 VAL 164 HG23 -0.61 0.05 0.01 -0.04 0.95 0.36 2qb0B1 ASP 165 H -0.04 0.63 -0.15 -0.55 8.40 8.29 2qb0B1 ASP 165 HA -0.03 0.01 0.48 -0.75 4.63 4.34 2qb0B1 ASP 165 HB2 -0.01 0.11 0.14 -0.04 2.71 2.90 2qb0B1 ASP 165 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.62 2qb0B1 ALA 166 H -0.03 0.31 -0.42 -0.55 8.40 7.72 2qb0B1 ALA 166 HA -0.03 0.04 0.55 -0.75 4.34 4.13 2qb0B1 ALA 166 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 2qb0B1 ALA 167 H -0.03 0.54 -0.17 -0.55 8.40 8.19 2qb0B1 ALA 167 HA -0.05 0.00 0.49 -0.75 4.34 4.03 2qb0B1 ALA 167 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 2qb0B1 VAL 168 H -0.05 0.73 0.00 -0.55 8.24 8.37 2qb0B1 VAL 168 HA -0.24 0.01 0.44 -0.75 4.13 3.59 2qb0B1 VAL 168 HB -0.06 0.06 0.17 -0.04 2.12 2.25 2qb0B1 VAL 168 HG13 -0.13 0.00 -0.11 -0.04 0.97 0.69 2qb0B1 VAL 168 HG23 -0.05 0.04 0.04 -0.04 0.95 0.94 2qb0B1 ARG 169 H -0.06 0.58 -0.14 -0.55 8.46 8.29 2qb0B1 ARG 169 HA -0.06 0.02 0.43 -0.75 4.34 3.99 2qb0B1 ARG 169 HB2 -0.03 0.20 0.17 -0.04 1.90 2.19 2qb0B1 ARG 169 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 2qb0B1 ARG 169 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 2qb0B1 ARG 169 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 2qb0B1 ARG 169 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 2qb0B1 ARG 169 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2qb0B1 GLY 170 H -0.06 0.32 -0.56 -0.55 8.43 7.58 2qb0B1 GLY 170 HA2 -0.04 0.01 0.48 -0.51 4.01 3.95 2qb0B1 GLY 170 HA3 -0.05 0.05 0.31 -0.51 4.01 3.81 2qb0B1 ILE 171 H -0.10 0.55 -0.14 -0.55 8.25 8.00 2qb0B1 ILE 171 HA -0.05 -0.04 0.48 -0.75 4.18 3.81 2qb0B1 ILE 171 HB -0.30 0.16 0.18 -0.04 1.89 1.88 2qb0B1 ILE 171 HG12 -0.04 -0.09 -0.04 -0.04 1.49 1.28 2qb0B1 ILE 171 HG13 -0.08 0.17 0.04 -0.04 1.21 1.29 2qb0B1 ILE 171 HG23 -0.15 -0.04 -0.23 -0.04 0.93 0.48 2qb0B1 ILE 171 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.58 2qb0B1 LEU 172 H -0.12 0.69 -0.02 -0.55 8.37 8.38 2qb0B1 LEU 172 HA -0.04 0.02 0.42 -0.75 4.35 4.00 2qb0B1 LEU 172 HB2 -0.05 0.03 0.07 -0.04 1.64 1.64 2qb0B1 LEU 172 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 2qb0B1 LEU 172 HG -0.18 0.17 0.01 -0.04 1.64 1.60 2qb0B1 LEU 172 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2qb0B1 LEU 172 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 2qb0B1 ARG 173 H -0.04 0.30 -0.58 -0.55 8.46 7.59 2qb0B1 ARG 173 HA -0.01 0.13 0.77 -0.75 4.34 4.47 2qb0B1 ARG 173 HB2 -0.02 0.15 0.14 -0.04 1.90 2.12 2qb0B1 ARG 173 HB3 -0.01 -0.11 0.18 -0.04 1.80 1.82 2qb0B1 ARG 173 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2qb0B1 ARG 173 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.63 2qb0B1 ARG 173 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.13 2qb0B1 ARG 173 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.12 2qb0B1 ASN 174 H -0.02 0.44 -0.43 -0.55 8.53 7.98 2qb0B1 ASN 174 HA -0.00 0.13 0.98 -0.75 4.76 5.11 2qb0B1 ASN 174 HB2 -0.01 0.22 0.02 -0.04 2.88 3.06 2qb0B1 ASN 174 HB3 -0.01 0.00 0.23 -0.04 2.79 2.98 2qb0B1 ASN 174 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2qb0B1 ASN 174 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.73 2qb0B1 ALA 175 H 0.00 0.22 0.14 -0.55 8.40 8.21 2qb0B1 ALA 175 HA 0.01 0.14 0.40 -0.75 4.34 4.14 2qb0B1 ALA 175 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2qb0B1 LYS 176 H 0.01 0.01 -0.26 -0.55 8.42 7.63 2qb0B1 LYS 176 HA 0.02 0.19 0.73 -0.75 4.32 4.51 2qb0B1 LYS 176 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2qb0B1 LYS 176 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 2qb0B1 LYS 176 HG2 0.03 0.14 0.01 -0.04 1.46 1.59 2qb0B1 LYS 176 HG3 0.03 0.00 0.01 -0.04 1.46 1.46 2qb0B1 LYS 176 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2qb0B1 LYS 176 HD3 0.01 0.01 0.04 -0.04 1.68 1.71 2qb0B1 LYS 176 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2qb0B1 LYS 176 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2qb0B1 LEU 177 H 0.02 0.09 -0.17 -0.55 8.37 7.76 2qb0B1 LEU 177 HA 0.05 0.16 0.79 -0.75 4.35 4.60 2qb0B1 LEU 177 HB2 0.01 0.16 0.18 -0.04 1.64 1.94 2qb0B1 LEU 177 HB3 0.02 -0.03 0.03 -0.04 1.64 1.63 2qb0B1 LEU 177 HG 0.02 -0.11 -0.14 -0.04 1.64 1.38 2qb0B1 LEU 177 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 2qb0B1 LEU 177 HD23 0.03 0.01 -0.19 -0.04 0.89 0.70 2qb0B1 LYS 178 H 0.03 0.64 0.20 -0.55 8.42 8.72 2qb0B1 LYS 178 HA 0.07 0.01 0.36 -0.75 4.32 4.00 2qb0B1 LYS 178 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 2qb0B1 LYS 178 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 2qb0B1 LYS 178 HG2 0.05 -0.06 -0.20 -0.04 1.46 1.22 2qb0B1 LYS 178 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 2qb0B1 LYS 178 HD2 0.01 0.36 0.09 -0.04 1.69 2.11 2qb0B1 LYS 178 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 2qb0B1 LYS 178 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2qb0B1 LYS 178 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2qb0B1 PRO 179 HA 0.05 0.09 0.44 -0.51 4.44 4.52 2qb0B1 PRO 179 HB2 0.03 0.05 -0.11 -0.04 2.28 2.22 2qb0B1 PRO 179 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 2qb0B1 PRO 179 HG2 0.02 0.17 0.04 -0.04 2.03 2.22 2qb0B1 PRO 179 HG3 0.03 -0.00 0.03 -0.04 2.03 2.04 2qb0B1 PRO 179 HD2 0.04 0.08 -0.46 -0.04 3.68 3.30 2qb0B1 PRO 179 HD3 0.03 0.07 0.02 -0.04 3.65 3.73 2qb0B1 VAL 180 H 0.07 0.18 -0.60 -0.55 8.24 7.34 2qb0B1 VAL 180 HA 0.06 0.09 0.56 -0.75 4.13 4.09 2qb0B1 VAL 180 HB 0.08 0.10 0.12 -0.04 2.12 2.38 2qb0B1 VAL 180 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.87 2qb0B1 VAL 180 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.94 2qb0B1 TYR 181 H 0.20 0.61 0.02 -0.55 8.29 8.57 2qb0B1 TYR 181 HA 0.07 -0.02 0.39 -0.75 4.56 4.24 2qb0B1 TYR 181 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 2qb0B1 TYR 181 HB3 0.03 0.09 0.08 -0.04 2.98 3.15 2qb0B1 TYR 181 HD2 0.04 0.01 -0.12 -0.04 7.15 7.04 2qb0B1 TYR 181 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 2qb0B1 ASP 182 H 0.15 0.42 -0.27 -0.55 8.40 8.15 2qb0B1 ASP 182 HA 0.05 0.04 0.43 -0.75 4.63 4.40 2qb0B1 ASP 182 HB2 0.07 0.03 0.08 -0.04 2.71 2.85 2qb0B1 ASP 182 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.63 2qb0B1 SER 183 H 0.05 0.24 -0.34 -0.55 8.46 7.86 2qb0B1 SER 183 HA 0.03 0.04 0.52 -0.75 4.49 4.32 2qb0B1 SER 183 HB2 0.05 -0.03 0.13 -0.04 3.95 4.05 2qb0B1 SER 183 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 2qb0B1 LEU 184 H 0.00 0.23 -0.32 -0.55 8.37 7.74 2qb0B1 LEU 184 HA 0.11 -0.01 0.41 -0.75 4.35 4.10 2qb0B1 LEU 184 HB2 -0.10 0.12 0.02 -0.04 1.64 1.63 2qb0B1 LEU 184 HB3 -0.02 -0.13 -0.11 -0.04 1.64 1.33 2qb0B1 LEU 184 HG 0.11 0.35 -0.04 -0.04 1.64 2.02 2qb0B1 LEU 184 HD13 0.20 -0.04 -0.21 -0.04 0.93 0.84 2qb0B1 LEU 184 HD23 0.27 -0.03 -0.07 -0.04 0.89 1.03 2qb0B1 ASP 185 H -0.02 0.05 0.18 -0.55 8.40 8.06 2qb0B1 ASP 185 HA -0.05 0.24 0.64 -0.75 4.63 4.70 2qb0B1 ASP 185 HB2 -0.08 -0.08 0.17 -0.04 2.71 2.68 2qb0B1 ASP 185 HB3 -0.03 0.14 0.17 -0.04 2.70 2.93 2qb0B1 CYS 186 H -0.06 0.20 0.16 -0.55 8.50 8.25 2qb0B1 CYS 186 HA -0.07 0.15 0.25 -0.75 4.58 4.15 2qb0B1 CYS 186 HB2 -0.03 0.10 0.15 -0.04 2.97 3.15 2qb0B1 CYS 186 HB3 -0.01 -0.05 0.08 -0.04 2.97 2.95 2qb0B1 VAL 187 H -0.14 0.12 -0.16 -0.55 8.24 7.51 2qb0B1 VAL 187 HA -0.11 0.05 0.47 -0.75 4.13 3.79 2qb0B1 VAL 187 HB -0.38 0.05 0.05 -0.04 2.12 1.80 2qb0B1 VAL 187 HG13 -1.16 -0.00 -0.36 -0.04 0.97 -0.59 2qb0B1 VAL 187 HG23 -0.23 0.02 0.00 -0.04 0.95 0.70 2qb0B1 ARG 188 H -0.25 0.15 -0.12 -0.55 8.46 7.69 2qb0B1 ARG 188 HA -0.40 0.03 0.35 -0.75 4.34 3.57 2qb0B1 ARG 188 HB2 -0.15 0.02 0.10 -0.04 1.90 1.83 2qb0B1 ARG 188 HB3 0.03 0.02 0.02 -0.04 1.80 1.84 2qb0B1 ARG 188 HG2 -0.34 0.05 0.05 -0.04 1.67 1.38 2qb0B1 ARG 188 HG3 -0.42 -0.09 0.07 -0.04 1.67 1.18 2qb0B1 ARG 188 HD2 -0.62 -0.07 0.07 -0.04 3.22 2.57 2qb0B1 ARG 188 HD3 -0.46 0.00 0.06 -0.04 3.22 2.78 2qb0B1 ARG 189 H -0.13 0.46 -0.43 -0.55 8.46 7.81 2qb0B1 ARG 189 HA -0.03 0.07 0.44 -0.75 4.34 4.06 2qb0B1 ARG 189 HB2 -0.11 0.13 0.03 -0.04 1.90 1.91 2qb0B1 ARG 189 HB3 -0.15 -0.06 -0.04 -0.04 1.80 1.51 2qb0B1 ARG 189 HG2 -0.73 0.03 -0.02 -0.04 1.67 0.91 2qb0B1 ARG 189 HG3 -0.26 0.15 -0.38 -0.04 1.67 1.13 2qb0B1 ARG 189 HD2 -0.23 -0.13 -0.12 -0.04 3.22 2.70 2qb0B1 ARG 189 HD3 -0.85 -0.09 -0.05 -0.04 3.22 2.19 2qb0B1 ALA 190 H -0.01 0.40 -0.26 -0.55 8.40 7.98 2qb0B1 ALA 190 HA 0.10 0.04 0.40 -0.75 4.34 4.13 2qb0B1 ALA 190 HB3 0.22 0.03 -0.01 -0.04 1.41 1.60 2qb0B1 ALA 191 H -0.22 0.33 -0.26 -0.55 8.40 7.71 2qb0B1 ALA 191 HA -0.14 -0.00 0.41 -0.75 4.34 3.85 2qb0B1 ALA 191 HB3 -1.04 0.06 0.05 -0.04 1.41 0.45 2qb0B1 LEU 192 H 0.01 0.40 -0.34 -0.55 8.37 7.89 2qb0B1 LEU 192 HA 0.33 0.04 0.52 -0.75 4.35 4.48 2qb0B1 LEU 192 HB2 0.38 0.07 0.06 -0.04 1.64 2.11 2qb0B1 LEU 192 HB3 0.27 0.14 0.12 -0.04 1.64 2.13 2qb0B1 LEU 192 HG 0.16 -0.04 -0.15 -0.04 1.64 1.56 2qb0B1 LEU 192 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 2qb0B1 LEU 192 HD23 0.27 0.02 -0.06 -0.04 0.89 1.08 2qb0B1 ILE 193 H 0.13 0.57 -0.08 -0.55 8.25 8.32 2qb0B1 ILE 193 HA 0.08 0.02 0.39 -0.75 4.18 3.92 2qb0B1 ILE 193 HB 0.10 0.06 0.11 -0.04 1.89 2.11 2qb0B1 ILE 193 HG12 0.08 -0.04 -0.03 -0.04 1.49 1.45 2qb0B1 ILE 193 HG13 0.27 0.26 0.09 -0.04 1.21 1.79 2qb0B1 ILE 193 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.88 2qb0B1 ILE 193 HD13 0.21 -0.03 -0.08 -0.04 0.88 0.94 2qb0B1 ASN 194 H 0.06 0.55 -0.30 -0.55 8.53 8.30 2qb0B1 ASN 194 HA 0.07 0.01 0.35 -0.75 4.76 4.44 2qb0B1 ASN 194 HB2 0.04 0.08 0.08 -0.04 2.88 3.04 2qb0B1 ASN 194 HB3 0.08 0.17 0.09 -0.04 2.79 3.09 2qb0B1 ASN 194 HD21 0.13 0.02 -0.13 -0.04 7.03 7.01 2qb0B1 ASN 194 HD22 0.04 -0.05 -0.12 -0.04 7.74 7.57 2qb0B1 MET 195 H 0.04 0.41 -0.27 -0.55 8.47 8.10 2qb0B1 MET 195 HA -0.11 0.02 0.42 -0.75 4.52 4.10 2qb0B1 MET 195 HB2 -0.13 0.17 0.13 -0.04 2.15 2.28 2qb0B1 MET 195 HB3 -0.46 -0.07 -0.02 -0.04 2.03 1.44 2qb0B1 MET 195 HG2 -0.75 -0.06 -0.00 -0.04 2.63 1.77 2qb0B1 MET 195 HG3 0.00 0.20 0.09 -0.04 2.56 2.81 2qb0B1 MET 195 HE3 -1.38 -0.02 -0.03 -0.04 2.10 0.63 2qb0B1 VAL 196 H 0.03 0.50 -0.18 -0.55 8.24 8.03 2qb0B1 VAL 196 HA -0.02 0.05 0.29 -0.75 4.13 3.70 2qb0B1 VAL 196 HB 0.04 0.10 0.06 -0.04 2.12 2.28 2qb0B1 VAL 196 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2qb0B1 VAL 196 HG23 0.00 0.08 -0.03 -0.04 0.95 0.96 2qb0B1 PHE 197 H 0.20 0.59 -0.29 -0.55 8.34 8.29 2qb0B1 PHE 197 HA -0.00 0.00 0.44 -0.75 4.62 4.30 2qb0B1 PHE 197 HB2 0.02 0.08 0.07 -0.04 3.15 3.28 2qb0B1 PHE 197 HB3 0.05 0.13 0.09 -0.04 3.06 3.29 2qb0B1 PHE 197 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 2qb0B1 PHE 197 HE2 0.00 0.00 -0.04 -0.04 7.38 7.31 2qb0B1 PHE 197 HZ 0.23 0.11 0.00 -0.04 7.32 7.62 2qb0B1 GLN 198 H 0.17 0.30 -0.29 -0.55 8.47 8.11 2qb0B1 GLN 198 HA 0.19 0.09 0.53 -0.75 4.36 4.42 2qb0B1 GLN 198 HB2 0.24 0.02 0.06 -0.04 2.15 2.42 2qb0B1 GLN 198 HB3 0.11 0.03 0.16 -0.04 2.02 2.28 2qb0B1 GLN 198 HG2 0.19 -0.02 -0.22 -0.04 2.40 2.31 2qb0B1 GLN 198 HG3 0.21 -0.01 0.02 -0.04 2.39 2.57 2qb0B1 GLN 198 HE21 0.43 -0.01 -0.02 -0.04 6.97 7.33 2qb0B1 GLN 198 HE22 0.31 -0.02 -0.04 -0.04 7.69 7.90 2qb0B1 MET 199 H 0.00 0.60 0.08 -0.55 8.47 8.60 2qb0B1 MET 199 HA 0.03 0.22 0.97 -0.75 4.52 4.99 2qb0B1 MET 199 HB2 0.04 -0.07 0.11 -0.04 2.15 2.19 2qb0B1 MET 199 HB3 0.03 -0.02 -0.11 -0.04 2.03 1.90 2qb0B1 MET 199 HG2 -0.10 0.29 -0.04 -0.04 2.63 2.75 2qb0B1 MET 199 HG3 0.01 -0.17 -0.22 -0.04 2.56 2.14 2qb0B1 MET 199 HE3 -0.96 0.03 -0.01 -0.04 2.10 1.12 2qb0B1 GLY 200 H -0.02 0.39 -0.09 -0.55 8.43 8.16 2qb0B1 GLY 200 HA2 -0.05 0.18 0.38 -0.51 4.01 4.02 2qb0B1 GLY 200 HA3 -0.03 0.04 0.52 -0.51 4.01 4.02 2qb0B1 GLU 201 H -0.03 0.19 0.16 -0.55 8.60 8.37 2qb0B1 GLU 201 HA -0.01 0.10 0.39 -0.75 4.29 4.01 2qb0B1 GLU 201 HB2 -0.03 0.07 0.08 -0.04 2.09 2.17 2qb0B1 GLU 201 HB3 -0.02 -0.05 0.16 -0.04 1.99 2.03 2qb0B1 GLU 201 HG2 -0.01 -0.07 -0.33 -0.04 2.34 1.89 2qb0B1 GLU 201 HG3 -0.02 0.06 -0.10 -0.04 2.34 2.24 2qb0B1 THR 202 H -0.01 0.13 -0.00 -0.55 8.28 7.84 2qb0B1 THR 202 HA 0.00 0.07 0.35 -0.75 4.39 4.06 2qb0B1 THR 202 HB -0.01 0.04 0.03 -0.04 4.32 4.34 2qb0B1 THR 202 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2qb0B1 GLY 203 H 0.01 0.16 -0.43 -0.55 8.43 7.62 2qb0B1 GLY 203 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 2qb0B1 GLY 203 HA3 0.04 0.22 0.20 -0.51 4.01 3.95 2qb0B1 VAL 204 H 0.04 0.47 -0.19 -0.55 8.24 8.00 2qb0B1 VAL 204 HA 0.25 0.03 0.40 -0.75 4.13 4.06 2qb0B1 VAL 204 HB 0.00 0.08 0.02 -0.04 2.12 2.18 2qb0B1 VAL 204 HG13 -0.11 -0.01 -0.06 -0.04 0.97 0.75 2qb0B1 VAL 204 HG23 -0.10 0.05 -0.23 -0.04 0.95 0.63 2qb0B1 ALA 205 H 0.05 0.45 -0.26 -0.55 8.40 8.09 2qb0B1 ALA 205 HA 0.06 0.04 0.31 -0.75 4.34 3.99 2qb0B1 ALA 205 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 2qb0B1 GLY 206 H 0.06 0.32 -0.68 -0.55 8.43 7.58 2qb0B1 GLY 206 HA2 -0.04 0.02 0.44 -0.51 4.01 3.92 2qb0B1 GLY 206 HA3 -0.12 0.08 0.28 -0.51 4.01 3.75 2qb0B1 PHE 207 H 0.27 0.51 -0.44 -0.55 8.34 8.12 2qb0B1 PHE 207 HA 0.00 0.06 0.61 -0.75 4.62 4.53 2qb0B1 PHE 207 HB2 -0.05 0.23 0.17 -0.04 3.15 3.46 2qb0B1 PHE 207 HB3 -0.02 -0.16 0.16 -0.04 3.06 2.99 2qb0B1 PHE 207 HD2 -0.01 0.07 0.09 -0.04 7.28 7.38 2qb0B1 PHE 207 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 2qb0B1 PHE 207 HZ 0.07 -0.09 -0.01 -0.04 7.32 7.25 2qb0B1 THR 208 H 0.01 0.46 -0.41 -0.55 8.28 7.79 2qb0B1 THR 208 HA 0.04 0.13 0.25 -0.75 4.39 4.05 2qb0B1 THR 208 HB 0.00 -0.07 0.13 -0.04 4.32 4.34 2qb0B1 THR 208 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2qb0B1 ASN 209 H 0.03 0.13 -0.05 -0.55 8.53 8.09 2qb0B1 ASN 209 HA 0.01 0.11 0.40 -0.75 4.76 4.53 2qb0B1 ASN 209 HB2 0.03 0.00 0.03 -0.04 2.88 2.90 2qb0B1 ASN 209 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 2qb0B1 ASN 209 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2qb0B1 ASN 209 HD22 0.00 0.02 0.01 -0.04 7.74 7.72 2qb0B1 SER 210 H 0.09 0.11 -0.24 -0.55 8.46 7.87 2qb0B1 SER 210 HA 0.02 0.05 0.45 -0.75 4.49 4.26 2qb0B1 SER 210 HB2 0.14 0.10 0.06 -0.04 3.95 4.21 2qb0B1 SER 210 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2qb0B1 LEU 211 H 0.05 0.58 -0.14 -0.55 8.37 8.31 2qb0B1 LEU 211 HA -0.04 0.01 0.46 -0.75 4.35 4.03 2qb0B1 LEU 211 HB2 0.03 0.15 0.09 -0.04 1.64 1.86 2qb0B1 LEU 211 HB3 0.02 0.02 0.03 -0.04 1.64 1.66 2qb0B1 LEU 211 HG 0.04 0.03 0.03 -0.04 1.64 1.70 2qb0B1 LEU 211 HD13 0.06 0.04 -0.19 -0.04 0.93 0.79 2qb0B1 LEU 211 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2qb0B1 ARG 212 H 0.01 0.32 -0.30 -0.55 8.46 7.93 2qb0B1 ARG 212 HA -0.01 0.08 0.52 -0.75 4.34 4.17 2qb0B1 ARG 212 HB2 -0.00 0.07 0.11 -0.04 1.90 2.04 2qb0B1 ARG 212 HB3 -0.01 0.13 0.12 -0.04 1.80 2.00 2qb0B1 ARG 212 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.50 2qb0B1 ARG 212 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.67 2qb0B1 ARG 212 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2qb0B1 ARG 212 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 2qb0B1 MET 213 H -0.02 0.30 -0.28 -0.55 8.47 7.92 2qb0B1 MET 213 HA -0.07 0.05 0.47 -0.75 4.52 4.21 2qb0B1 MET 213 HB2 -0.02 0.18 0.16 -0.04 2.15 2.43 2qb0B1 MET 213 HB3 -0.04 -0.03 0.01 -0.04 2.03 1.92 2qb0B1 MET 213 HG2 -0.03 -0.05 -0.02 -0.04 2.63 2.49 2qb0B1 MET 213 HG3 -0.02 0.23 0.06 -0.04 2.56 2.80 2qb0B1 MET 213 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 2qb0B1 LEU 214 H -0.03 0.41 -0.14 -0.55 8.37 8.06 2qb0B1 LEU 214 HA 0.10 0.02 0.35 -0.75 4.35 4.07 2qb0B1 LEU 214 HB2 0.00 0.10 0.09 -0.04 1.64 1.80 2qb0B1 LEU 214 HB3 0.19 0.01 -0.04 -0.04 1.64 1.76 2qb0B1 LEU 214 HG -0.12 0.07 0.01 -0.04 1.64 1.57 2qb0B1 LEU 214 HD13 -0.58 -0.01 -0.07 -0.04 0.93 0.23 2qb0B1 LEU 214 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2qb0B1 GLN 215 H -0.01 0.31 -0.32 -0.55 8.47 7.90 2qb0B1 GLN 215 HA 0.03 0.10 0.46 -0.75 4.36 4.20 2qb0B1 GLN 215 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 2qb0B1 GLN 215 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2qb0B1 GLN 215 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 2qb0B1 GLN 215 HG3 0.02 0.08 0.06 -0.04 2.39 2.51 2qb0B1 GLN 215 HE21 0.02 -0.06 -0.12 -0.04 6.97 6.76 2qb0B1 GLN 215 HE22 0.03 0.30 -0.27 -0.04 7.69 7.70 2qb0B1 GLN 216 H -0.11 0.24 -0.41 -0.55 8.47 7.64 2qb0B1 GLN 216 HA -0.12 0.15 0.66 -0.75 4.36 4.29 2qb0B1 GLN 216 HB2 -0.12 0.03 0.14 -0.04 2.15 2.15 2qb0B1 GLN 216 HB3 -0.12 -0.07 0.18 -0.04 2.02 1.97 2qb0B1 GLN 216 HG2 -0.06 -0.02 -0.00 -0.04 2.40 2.28 2qb0B1 GLN 216 HG3 -0.06 0.05 -0.03 -0.04 2.39 2.32 2qb0B1 GLN 216 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.84 2qb0B1 GLN 216 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.61 2qb0B1 LYS 217 H -0.40 0.32 -0.74 -0.55 8.42 7.05 2qb0B1 LYS 217 HA -2.04 0.10 0.25 -0.75 4.32 1.88 2qb0B1 LYS 217 HB2 -0.41 0.10 -0.15 -0.04 1.87 1.37 2qb0B1 LYS 217 HB3 -0.80 -0.09 0.21 -0.04 1.79 1.07 2qb0B1 LYS 217 HG2 -0.11 0.05 0.02 -0.04 1.46 1.38 2qb0B1 LYS 217 HG3 -0.16 0.09 -0.16 -0.04 1.46 1.19 2qb0B1 LYS 217 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2qb0B1 LYS 217 HD3 0.13 -0.06 0.04 -0.04 1.68 1.75 2qb0B1 LYS 217 HE2 0.05 0.07 0.02 -0.04 2.99 3.09 2qb0B1 LYS 217 HE3 0.09 -0.06 0.03 -0.04 2.99 3.00 2qb0B1 ARG 218 H -0.45 0.50 -0.35 -0.55 8.46 7.60 2qb0B1 ARG 218 HA -0.33 0.08 0.67 -0.75 4.34 4.01 2qb0B1 ARG 218 HB2 -0.16 0.07 0.16 -0.04 1.90 1.94 2qb0B1 ARG 218 HB3 -0.11 -0.21 0.12 -0.04 1.80 1.56 2qb0B1 ARG 218 HG2 -0.14 -0.03 0.03 -0.04 1.67 1.49 2qb0B1 ARG 218 HG3 -0.19 0.23 -0.05 -0.04 1.67 1.62 2qb0B1 ARG 218 HD2 -0.09 0.03 0.02 -0.04 3.22 3.14 2qb0B1 ARG 218 HD3 -0.07 -0.10 0.02 -0.04 3.22 3.03 2qb0B1 TRP 219 H -0.47 0.47 0.08 -0.55 7.97 7.50 2qb0B1 TRP 219 HA 0.01 0.09 0.21 -0.75 4.62 4.18 2qb0B1 TRP 219 HB2 0.01 -0.08 0.18 -0.04 3.23 3.29 2qb0B1 TRP 219 HB3 0.03 0.11 0.17 -0.04 3.23 3.49 2qb0B1 TRP 219 HD1 -0.00 -0.06 0.11 -0.04 7.22 7.23 2qb0B1 TRP 219 HE1 -0.01 -0.05 0.07 -0.04 10.20 10.18 2qb0B1 TRP 219 HE3 0.02 -0.09 -0.14 -0.04 7.59 7.35 2qb0B1 TRP 219 HZ2 -0.01 -0.01 0.06 -0.04 7.44 7.44 2qb0B1 TRP 219 HZ3 0.02 -0.05 0.05 -0.04 7.13 7.10 2qb0B1 TRP 219 HH2 0.01 0.05 0.05 -0.04 7.19 7.26 2qb0B1 ASP 220 H 0.14 0.15 0.01 -0.55 8.40 8.15 2qb0B1 ASP 220 HA 0.11 0.10 0.45 -0.75 4.63 4.54 2qb0B1 ASP 220 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 2qb0B1 ASP 220 HB3 0.05 0.02 0.00 -0.04 2.70 2.73 2qb0B1 GLU 221 H 0.02 0.11 -0.27 -0.55 8.60 7.91 2qb0B1 GLU 221 HA 0.01 0.06 0.41 -0.75 4.29 4.02 2qb0B1 GLU 221 HB2 -0.03 0.09 0.06 -0.04 2.09 2.17 2qb0B1 GLU 221 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 2qb0B1 GLU 221 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.30 2qb0B1 GLU 221 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 2qb0B1 ALA 222 H 0.05 0.58 -0.17 -0.55 8.40 8.31 2qb0B1 ALA 222 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 2qb0B1 ALA 222 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 2qb0B1 ALA 223 H 0.10 0.45 -0.29 -0.55 8.40 8.11 2qb0B1 ALA 223 HA 0.11 0.02 0.40 -0.75 4.34 4.12 2qb0B1 ALA 223 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 2qb0B1 VAL 224 H 0.04 0.47 -0.11 -0.55 8.24 8.08 2qb0B1 VAL 224 HA -0.02 0.04 0.42 -0.75 4.13 3.81 2qb0B1 VAL 224 HB 0.01 0.08 0.12 -0.04 2.12 2.29 2qb0B1 VAL 224 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2qb0B1 VAL 224 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 2qb0B1 ASN 225 H 0.03 0.44 -0.24 -0.55 8.53 8.22 2qb0B1 ASN 225 HA 0.03 0.04 0.38 -0.75 4.76 4.46 2qb0B1 ASN 225 HB2 0.03 0.20 0.13 -0.04 2.88 3.20 2qb0B1 ASN 225 HB3 0.06 0.04 0.07 -0.04 2.79 2.91 2qb0B1 ASN 225 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.97 2qb0B1 ASN 225 HD22 0.02 0.02 0.01 -0.04 7.74 7.76 2qb0B1 LEU 226 H 0.08 0.56 -0.16 -0.55 8.37 8.30 2qb0B1 LEU 226 HA 0.26 -0.01 0.48 -0.75 4.35 4.33 2qb0B1 LEU 226 HB2 0.16 0.15 0.12 -0.04 1.64 2.03 2qb0B1 LEU 226 HB3 0.38 -0.07 0.00 -0.04 1.64 1.90 2qb0B1 LEU 226 HG 0.05 0.07 0.06 -0.04 1.64 1.78 2qb0B1 LEU 226 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2qb0B1 LEU 226 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.77 2qb0B1 ALA 227 H -0.01 0.38 -0.36 -0.55 8.40 7.86 2qb0B1 ALA 227 HA -0.39 0.02 0.43 -0.75 4.34 3.65 2qb0B1 ALA 227 HB3 -0.40 0.03 0.08 -0.04 1.41 1.08 2qb0B1 LYS 228 H -0.01 0.29 -0.49 -0.55 8.42 7.66 2qb0B1 LYS 228 HA -0.05 0.12 0.61 -0.75 4.32 4.25 2qb0B1 LYS 228 HB2 0.03 0.12 0.06 -0.04 1.87 2.04 2qb0B1 LYS 228 HB3 0.01 -0.07 0.13 -0.04 1.79 1.83 2qb0B1 LYS 228 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2qb0B1 LYS 228 HG3 -0.04 0.24 0.03 -0.04 1.46 1.65 2qb0B1 LYS 228 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2qb0B1 LYS 228 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2qb0B1 LYS 228 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2qb0B1 LYS 228 HE3 -0.01 0.06 -0.12 -0.04 2.99 2.88 2qb0B1 SER 229 H 0.15 0.29 -0.46 -0.55 8.46 7.89 2qb0B1 SER 229 HA 0.15 0.15 0.49 -0.75 4.49 4.52 2qb0B1 SER 229 HB2 0.42 -0.14 0.15 -0.04 3.95 4.33 2qb0B1 SER 229 HB3 0.41 0.11 0.11 -0.04 3.93 4.52 2qb0B1 ARG 230 H 0.15 0.18 0.18 -0.55 8.46 8.42 2qb0B1 ARG 230 HA 0.12 0.12 0.48 -0.75 4.34 4.31 2qb0B1 ARG 230 HB2 0.08 0.06 0.14 -0.04 1.90 2.14 2qb0B1 ARG 230 HB3 0.13 -0.03 0.14 -0.04 1.80 2.00 2qb0B1 ARG 230 HG2 0.14 0.01 -0.21 -0.04 1.67 1.56 2qb0B1 ARG 230 HG3 0.08 0.02 0.03 -0.04 1.67 1.76 2qb0B1 ARG 230 HD2 0.05 0.02 0.02 -0.04 3.22 3.26 2qb0B1 ARG 230 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 2qb0B1 TRP 231 H 0.47 0.08 -0.13 -0.55 7.97 7.85 2qb0B1 TRP 231 HA 0.13 0.09 0.40 -0.75 4.62 4.48 2qb0B1 TRP 231 HB2 0.31 0.03 0.05 -0.04 3.23 3.57 2qb0B1 TRP 231 HB3 0.34 -0.02 0.04 -0.04 3.23 3.55 2qb0B1 TRP 231 HD1 0.11 0.00 -0.00 -0.04 7.22 7.29 2qb0B1 TRP 231 HE1 0.09 0.02 -0.07 -0.04 10.20 10.19 2qb0B1 TRP 231 HE3 0.13 0.02 -0.04 -0.04 7.59 7.65 2qb0B1 TRP 231 HZ2 0.09 0.00 -0.10 -0.04 7.44 7.40 2qb0B1 TRP 231 HZ3 0.04 0.01 -0.07 -0.04 7.13 7.07 2qb0B1 TRP 231 HH2 0.15 -0.02 -0.05 -0.04 7.19 7.23 2qb0B1 TYR 232 H 0.27 0.12 -0.40 -0.55 8.29 7.74 2qb0B1 TYR 232 HA -0.59 0.02 0.34 -0.75 4.56 3.59 2qb0B1 TYR 232 HB2 -0.15 0.01 0.06 -0.04 3.06 2.93 2qb0B1 TYR 232 HB3 -0.04 0.23 -0.01 -0.04 2.98 3.12 2qb0B1 TYR 232 HD2 -0.17 -0.01 -0.20 -0.04 7.15 6.73 2qb0B1 TYR 232 HE2 -0.08 -0.05 -0.05 -0.04 6.85 6.63 2qb0B1 ASN 233 H 0.13 0.33 -0.21 -0.55 8.53 8.24 2qb0B1 ASN 233 HA 0.01 0.04 0.41 -0.75 4.76 4.47 2qb0B1 ASN 233 HB2 0.08 0.03 0.14 -0.04 2.88 3.09 2qb0B1 ASN 233 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.74 2qb0B1 ASN 233 HD21 0.06 -0.01 -0.04 -0.04 7.03 7.01 2qb0B1 ASN 233 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.70 2qb0B1 GLN 234 H 0.02 0.40 -0.22 -0.55 8.47 8.12 2qb0B1 GLN 234 HA -0.00 0.04 0.45 -0.75 4.36 4.10 2qb0B1 GLN 234 HB2 0.09 0.03 0.11 -0.04 2.15 2.34 2qb0B1 GLN 234 HB3 0.06 -0.04 -0.01 -0.04 2.02 1.99 2qb0B1 GLN 234 HG2 0.08 0.14 0.04 -0.04 2.40 2.62 2qb0B1 GLN 234 HG3 0.10 -0.07 -0.03 -0.04 2.39 2.36 2qb0B1 GLN 234 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 2qb0B1 GLN 234 HE22 0.04 0.00 0.01 -0.04 7.69 7.71 2qb0B1 THR 235 H -0.18 0.41 -0.21 -0.55 8.28 7.76 2qb0B1 THR 235 HA -0.11 0.20 0.84 -0.75 4.39 4.56 2qb0B1 THR 235 HB -0.06 -0.15 0.13 -0.04 4.32 4.19 2qb0B1 THR 235 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2qb0B1 PRO 236 HA -0.98 0.16 0.44 -0.51 4.44 3.55 2qb0B1 PRO 236 HB2 -0.29 -0.04 0.02 -0.04 2.28 1.93 2qb0B1 PRO 236 HB3 -0.44 0.10 0.10 -0.04 2.02 1.75 2qb0B1 PRO 236 HG2 -0.16 -0.12 0.11 -0.04 2.03 1.82 2qb0B1 PRO 236 HG3 -0.15 0.09 0.07 -0.04 2.03 2.00 2qb0B1 PRO 236 HD2 -0.14 0.14 -0.01 -0.04 3.68 3.62 2qb0B1 PRO 236 HD3 -0.20 0.41 -0.28 -0.04 3.65 3.54 2qb0B1 ASN 237 H -0.19 0.19 -0.04 -0.55 8.53 7.94 2qb0B1 ASN 237 HA -0.14 0.05 0.34 -0.75 4.76 4.25 2qb0B1 ASN 237 HB2 -0.09 0.01 0.06 -0.04 2.88 2.81 2qb0B1 ASN 237 HB3 -0.09 0.04 0.01 -0.04 2.79 2.71 2qb0B1 ASN 237 HD21 -0.06 0.02 0.03 -0.04 7.03 6.98 2qb0B1 ASN 237 HD22 -0.06 0.03 0.03 -0.04 7.74 7.70 2qb0B1 ARG 238 H -0.13 0.14 -0.22 -0.55 8.46 7.70 2qb0B1 ARG 238 HA -0.02 0.07 0.49 -0.75 4.34 4.12 2qb0B1 ARG 238 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 2qb0B1 ARG 238 HB3 -0.01 0.08 0.08 -0.04 1.80 1.92 2qb0B1 ARG 238 HG2 0.21 -0.05 -0.22 -0.04 1.67 1.58 2qb0B1 ARG 238 HG3 0.15 -0.04 0.02 -0.04 1.67 1.76 2qb0B1 ARG 238 HD2 0.13 0.15 0.00 -0.04 3.22 3.46 2qb0B1 ARG 238 HD3 0.21 0.01 -0.04 -0.04 3.22 3.35 2qb0B1 ALA 239 H -0.36 0.61 -0.03 -0.55 8.40 8.08 2qb0B1 ALA 239 HA -0.48 -0.03 0.38 -0.75 4.34 3.46 2qb0B1 ALA 239 HB3 -1.12 0.05 0.03 -0.04 1.41 0.33 2qb0B1 LYS 240 H -0.23 0.73 -0.11 -0.55 8.42 8.26 2qb0B1 LYS 240 HA 0.11 0.00 0.39 -0.75 4.32 4.07 2qb0B1 LYS 240 HB2 -0.08 0.17 0.12 -0.04 1.87 2.04 2qb0B1 LYS 240 HB3 -0.00 -0.07 -0.02 -0.04 1.79 1.65 2qb0B1 LYS 240 HG2 0.20 -0.06 0.02 -0.04 1.46 1.58 2qb0B1 LYS 240 HG3 -0.17 0.25 0.04 -0.04 1.46 1.54 2qb0B1 LYS 240 HD2 -0.08 -0.01 -0.08 -0.04 1.69 1.48 2qb0B1 LYS 240 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2qb0B1 LYS 240 HE2 0.12 -0.00 -0.04 -0.04 2.99 3.02 2qb0B1 LYS 240 HE3 -0.14 -0.02 -0.13 -0.04 2.99 2.66 2qb0B1 ARG 241 H -0.08 0.43 -0.23 -0.55 8.46 8.03 2qb0B1 ARG 241 HA -0.11 -0.05 0.40 -0.75 4.34 3.83 2qb0B1 ARG 241 HB2 -0.13 0.17 0.16 -0.04 1.90 2.06 2qb0B1 ARG 241 HB3 -0.77 -0.11 -0.06 -0.04 1.80 0.82 2qb0B1 ARG 241 HG2 -0.32 -0.06 0.02 -0.04 1.67 1.27 2qb0B1 ARG 241 HG3 -0.20 0.24 0.12 -0.04 1.67 1.79 2qb0B1 ARG 241 HD2 -1.07 -0.08 -0.12 -0.04 3.22 1.91 2qb0B1 ARG 241 HD3 -0.31 0.04 -0.01 -0.04 3.22 2.90 2qb0B1 VAL 242 H 0.15 0.60 -0.08 -0.55 8.24 8.36 2qb0B1 VAL 242 HA 0.19 -0.03 0.44 -0.75 4.13 3.98 2qb0B1 VAL 242 HB 0.54 0.11 0.12 -0.04 2.12 2.85 2qb0B1 VAL 242 HG13 0.33 -0.03 -0.07 -0.04 0.97 1.16 2qb0B1 VAL 242 HG23 0.36 0.04 -0.02 -0.04 0.95 1.29 2qb0B1 ILE 243 H 0.21 0.73 -0.11 -0.55 8.25 8.52 2qb0B1 ILE 243 HA 0.42 0.01 0.42 -0.75 4.18 4.27 2qb0B1 ILE 243 HB 0.14 0.12 0.15 -0.04 1.89 2.26 2qb0B1 ILE 243 HG12 0.32 -0.06 -0.02 -0.04 1.49 1.69 2qb0B1 ILE 243 HG13 0.34 0.06 0.01 -0.04 1.21 1.59 2qb0B1 ILE 243 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 2qb0B1 ILE 243 HD13 0.14 0.01 -0.22 -0.04 0.88 0.77 2qb0B1 THR 244 H 0.08 0.73 -0.06 -0.55 8.28 8.48 2qb0B1 THR 244 HA 0.03 0.00 0.43 -0.75 4.39 4.11 2qb0B1 THR 244 HB 0.00 0.11 0.15 -0.04 4.32 4.54 2qb0B1 THR 244 HG23 -0.01 -0.04 -0.08 -0.04 1.22 1.05 2qb0B1 THR 245 H 0.02 0.52 -0.29 -0.55 8.28 7.98 2qb0B1 THR 245 HA -0.20 -0.03 0.54 -0.75 4.39 3.94 2qb0B1 THR 245 HB -0.22 0.22 0.17 -0.04 4.32 4.44 2qb0B1 THR 245 HG23 -0.54 -0.00 -0.08 -0.04 1.22 0.55 2qb0B1 PHE 246 H 0.01 0.47 -0.12 -0.55 8.34 8.15 2qb0B1 PHE 246 HA -0.22 -0.01 0.46 -0.75 4.62 4.10 2qb0B1 PHE 246 HB2 0.05 0.12 0.17 -0.04 3.15 3.44 2qb0B1 PHE 246 HB3 0.06 -0.03 -0.05 -0.04 3.06 2.99 2qb0B1 PHE 246 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.20 2qb0B1 PHE 246 HE2 0.01 0.03 -0.11 -0.04 7.38 7.27 2qb0B1 PHE 246 HZ -0.01 -0.04 -0.30 -0.04 7.32 6.92 2qb0B1 ARG 247 H 0.05 0.38 -0.25 -0.55 8.46 8.09 2qb0B1 ARG 247 HA 0.13 0.03 0.44 -0.75 4.34 4.18 2qb0B1 ARG 247 HB2 0.10 0.03 0.03 -0.04 1.90 2.03 2qb0B1 ARG 247 HB3 0.03 0.01 0.14 -0.04 1.80 1.94 2qb0B1 ARG 247 HG2 0.06 0.00 -0.21 -0.04 1.67 1.47 2qb0B1 ARG 247 HG3 0.13 -0.08 -0.15 -0.04 1.67 1.53 2qb0B1 ARG 247 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 2qb0B1 ARG 247 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.19 2qb0B1 THR 248 H -0.12 0.53 0.06 -0.55 8.28 8.20 2qb0B1 THR 248 HA -0.12 0.17 0.73 -0.75 4.39 4.42 2qb0B1 THR 248 HB -0.10 -0.04 0.01 -0.04 4.32 4.16 2qb0B1 THR 248 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 2qb0B1 GLY 249 H -0.32 0.42 0.06 -0.55 8.43 8.04 2qb0B1 GLY 249 HA2 -0.45 0.06 0.34 -0.51 4.01 3.45 2qb0B1 GLY 249 HA3 -0.39 0.09 0.61 -0.51 4.01 3.82 2qb0B1 THR 250 H -0.32 0.10 0.05 -0.55 8.28 7.56 2qb0B1 THR 250 HA -0.45 0.24 0.77 -0.75 4.39 4.20 2qb0B1 THR 250 HB -0.08 -0.13 0.12 -0.04 4.32 4.19 2qb0B1 THR 250 HG23 -0.12 0.07 -0.24 -0.04 1.22 0.89 2qb0B1 TRP 251 H 0.01 0.23 0.06 -0.55 7.97 7.72 2qb0B1 TRP 251 HA 0.08 0.21 0.83 -0.75 4.62 4.99 2qb0B1 TRP 251 HB2 0.01 0.05 0.07 -0.04 3.23 3.32 2qb0B1 TRP 251 HB3 0.05 -0.00 0.11 -0.04 3.23 3.35 2qb0B1 TRP 251 HD1 -0.03 0.03 -0.01 -0.04 7.22 7.17 2qb0B1 TRP 251 HE1 -0.05 0.03 0.00 -0.04 10.20 10.14 2qb0B1 TRP 251 HE3 -0.07 -0.05 0.01 -0.04 7.59 7.44 2qb0B1 TRP 251 HZ2 -0.07 -0.02 0.05 -0.04 7.44 7.36 2qb0B1 TRP 251 HZ3 -0.34 -0.01 -0.03 -0.04 7.13 6.71 2qb0B1 TRP 251 HH2 -0.14 -0.08 -0.09 -0.04 7.19 6.84 2qb0B1 ASP 252 H 0.05 0.16 -0.34 -0.55 8.40 7.71 2qb0B1 ASP 252 HA 0.08 0.11 0.37 -0.75 4.63 4.43 2qb0B1 ASP 252 HB2 0.01 0.01 0.01 -0.04 2.71 2.69 2qb0B1 ASP 252 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 2qb0B1 ALA 253 H 0.09 0.10 -0.21 -0.55 8.40 7.84 2qb0B1 ALA 253 HA -0.05 0.15 0.45 -0.75 4.34 4.13 2qb0B1 ALA 253 HB3 -0.13 0.02 0.05 -0.04 1.41 1.32 2qb0B1 TYR 254 H 0.30 0.12 -0.50 -0.55 8.29 7.66 2qb0B1 TYR 254 HA 0.04 0.24 0.77 -0.75 4.56 4.86 2qb0B1 TYR 254 HB2 0.18 -0.02 -0.01 -0.04 3.06 3.18 2qb0B1 TYR 254 HB3 0.00 0.00 0.07 -0.04 2.98 3.01 2qb0B1 TYR 254 HD2 0.15 -0.02 -0.04 -0.04 7.15 7.21 2qb0B1 TYR 254 HE2 0.08 0.09 -0.10 -0.04 6.85 6.87 2qb0B1 LYS 255 H 0.11 0.21 -0.37 -0.55 8.42 7.81 2qb0B1 LYS 255 HA 0.06 0.16 0.61 -0.75 4.32 4.40 2qb0B1 LYS 255 HB2 0.08 0.08 0.08 -0.04 1.87 2.07 2qb0B1 LYS 255 HB3 0.05 -0.02 0.04 -0.04 1.79 1.82 2qb0B1 LYS 255 HG2 0.07 -0.01 -0.06 -0.04 1.46 1.42 2qb0B1 LYS 255 HG3 0.16 0.19 -0.07 -0.04 1.46 1.69 2qb0B1 LYS 255 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2qb0B1 LYS 255 HD3 0.08 -0.04 -0.05 -0.04 1.68 1.64 2qb0B1 LYS 255 HE2 0.07 0.05 -0.04 -0.04 2.99 3.03 2qb0B1 LYS 255 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96