============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 6 1.000 12.143 -3.166 35.055 -99.200 -91.000 PHE 13 1.000 6.373 -1.098 42.388 -99.200 -91.000 PHE 18 1.000 7.503 9.048 47.663 -99.200 -91.000 TYR 32 0.840 -17.349 5.732 56.438 -99.200 -91.000 PHE 33 1.000 -21.712 2.735 46.743 -99.200 -91.000 PHE 40 1.000 -16.790 6.488 46.507 -99.200 -91.000 PHE 44 1.000 -8.800 9.158 41.872 -99.200 -91.000 PHE 54 1.000 1.006 1.107 39.763 -99.200 -91.000 TYR 58 0.840 -3.063 -1.700 45.397 -99.200 -91.000 PHE 60 1.000 -11.337 -3.613 38.539 -99.200 -91.000 TYR 73 0.840 -16.146 -4.489 50.850 -99.200 -91.000 TYR 80 0.840 -9.826 1.188 35.012 -99.200 -91.000 PHE 104 1.000 -20.755 -11.873 27.504 -99.200 -91.000 HIS 109 0.900 -22.261 0.981 16.567 -99.200 -91.000 TYR 116 0.840 -26.156 1.864 25.519 -99.200 -91.000 TYR 132 0.840 -12.763 1.572 39.810 -99.200 -91.000 TYR 150 0.840 -27.560 16.241 36.505 -99.200 -91.000 TYR 173 0.840 -11.689 21.450 28.691 -99.200 -91.000 PHE 188 1.000 -3.643 10.464 41.655 -99.200 -91.000 TYR 191 0.840 5.312 9.976 41.547 -99.200 -91.000 PHE 198 1.000 10.896 4.083 48.327 -99.200 -91.000 TYR 203 0.840 8.853 0.170 38.486 -99.200 -91.000 TYR 206 0.840 10.035 -5.190 44.232 -99.200 -91.000 TYR 213 0.840 20.001 -1.934 41.596 -99.200 -91.000 TYR 220 0.840 22.778 11.280 34.808 -99.200 -91.000 HIS 229 0.900 10.265 15.185 31.879 -99.200 -91.000 PHE 240 1.000 12.740 -2.786 29.729 -99.200 -91.000 HIS 256 0.900 25.397 1.702 29.536 -99.200 -91.000 TYR 264 0.840 10.471 7.915 26.252 -99.200 -91.000 PHE 278 1.000 -6.454 1.098 8.992 -99.200 -91.000 HIS 279 0.900 -8.675 6.960 3.709 -99.200 -91.000 TYR 280 0.840 -6.506 10.136 11.120 -99.200 -91.000 HIS 297 0.900 -9.104 16.497 -0.864 -99.200 -91.000 TYR 300 0.840 -6.943 11.592 1.218 -99.200 -91.000 PHE 307 1.000 -1.434 2.172 -1.925 -99.200 -91.000 TYR 314 0.840 -9.852 20.900 1.564 -99.200 -91.000 PHE 317 1.000 -6.289 15.810 3.148 -99.200 -91.000 PHE 327 1.000 -3.561 12.030 17.049 -99.200 -91.000 TYR 346 0.840 -0.564 27.747 3.237 -99.200 -91.000 PHE 363 1.000 2.504 3.826 4.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbyB1 LYS 17 HA -0.05 -0.07 0.08 -0.75 4.32 3.52 2qbyB1 LYS 17 HB2 0.00 -0.07 0.02 -0.04 1.87 1.78 2qbyB1 LYS 17 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 2qbyB1 LYS 17 HG2 -0.02 0.01 0.11 -0.04 1.46 1.53 2qbyB1 LYS 17 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.41 2qbyB1 LYS 17 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 2qbyB1 LYS 17 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2qbyB1 LYS 17 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2qbyB1 LYS 17 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 2qbyB1 ASN 18 H -0.13 0.11 -0.05 -0.55 8.53 7.90 2qbyB1 ASN 18 HA -0.03 0.07 0.55 -0.75 4.76 4.59 2qbyB1 ASN 18 HB2 0.02 0.32 0.34 -0.04 2.88 3.51 2qbyB1 ASN 18 HB3 0.01 -0.18 0.21 -0.04 2.79 2.79 2qbyB1 ASN 18 HD21 0.03 -0.16 -0.05 -0.04 7.03 6.80 2qbyB1 ASN 18 HD22 0.04 0.22 0.01 -0.04 7.74 7.97 2qbyB1 PRO 19 HA -0.30 -0.24 0.35 -0.51 4.44 3.74 2qbyB1 PRO 19 HB2 -0.02 0.07 0.09 -0.04 2.28 2.38 2qbyB1 PRO 19 HB3 -0.04 -0.04 0.00 -0.04 2.02 1.90 2qbyB1 PRO 19 HG2 0.02 0.08 -0.01 -0.04 2.03 2.08 2qbyB1 PRO 19 HG3 -0.01 0.02 0.00 -0.04 2.03 2.00 2qbyB1 PRO 19 HD2 -0.04 0.17 -0.06 -0.04 3.68 3.71 2qbyB1 PRO 19 HD3 -0.09 0.14 -0.24 -0.04 3.65 3.41 2qbyB1 LYS 20 H 0.01 -0.40 0.33 -0.55 8.42 7.81 2qbyB1 LYS 20 HA 0.01 0.12 0.48 -0.75 4.32 4.17 2qbyB1 LYS 20 HB2 0.01 0.20 -0.16 -0.04 1.87 1.88 2qbyB1 LYS 20 HB3 0.04 0.04 -0.01 -0.04 1.79 1.82 2qbyB1 LYS 20 HG2 0.02 0.03 -0.08 -0.04 1.46 1.40 2qbyB1 LYS 20 HG3 0.01 -0.09 0.00 -0.04 1.46 1.35 2qbyB1 LYS 20 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 2qbyB1 LYS 20 HD3 0.01 0.06 -0.01 -0.04 1.68 1.69 2qbyB1 LYS 20 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2qbyB1 LYS 20 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2qbyB1 VAL 21 H 0.14 0.21 0.25 -0.55 8.24 8.29 2qbyB1 VAL 21 HA 0.10 0.16 0.42 -0.75 4.13 4.06 2qbyB1 VAL 21 HB 0.78 0.00 0.09 -0.04 2.12 2.96 2qbyB1 VAL 21 HG13 0.18 -0.00 0.05 -0.04 0.97 1.16 2qbyB1 VAL 21 HG23 0.21 0.05 -0.03 -0.04 0.95 1.15 2qbyB1 PHE 22 H 0.31 -0.03 -0.12 -0.55 8.34 7.95 2qbyB1 PHE 22 HA -0.11 0.15 0.28 -0.75 4.62 4.19 2qbyB1 PHE 22 HB2 -0.44 0.02 -0.01 -0.04 3.15 2.67 2qbyB1 PHE 22 HB3 -0.71 0.06 0.06 -0.04 3.06 2.43 2qbyB1 PHE 22 HD2 -0.13 -0.21 -0.09 -0.04 7.28 6.81 2qbyB1 PHE 22 HE2 0.19 0.02 -0.05 -0.04 7.38 7.49 2qbyB1 PHE 22 HZ 0.10 0.06 -0.17 -0.04 7.32 7.26 2qbyB1 ILE 23 H 0.01 -0.03 -0.44 -0.55 8.25 7.23 2qbyB1 ILE 23 HA -0.11 0.20 0.78 -0.75 4.18 4.29 2qbyB1 ILE 23 HB -0.05 0.03 -0.02 -0.04 1.89 1.82 2qbyB1 ILE 23 HG12 -0.05 -0.14 -0.28 -0.04 1.49 0.98 2qbyB1 ILE 23 HG13 -0.02 0.06 -0.18 -0.04 1.21 1.02 2qbyB1 ILE 23 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.72 2qbyB1 ILE 23 HD13 -0.02 0.03 -0.13 -0.04 0.88 0.73 2qbyB1 ASP 24 H -0.02 0.09 -0.21 -0.55 8.40 7.71 2qbyB1 ASP 24 HA -0.08 0.14 0.49 -0.75 4.63 4.42 2qbyB1 ASP 24 HB2 -0.03 0.04 -0.11 -0.04 2.71 2.57 2qbyB1 ASP 24 HB3 -0.02 0.06 0.22 -0.04 2.70 2.92 2qbyB1 PRO 25 HA -0.17 0.06 0.55 -0.51 4.44 4.38 2qbyB1 PRO 25 HB2 -0.77 -0.01 -0.00 -0.04 2.28 1.46 2qbyB1 PRO 25 HB3 -0.77 0.01 0.10 -0.04 2.02 1.32 2qbyB1 PRO 25 HG2 -0.45 -0.03 -0.02 -0.04 2.03 1.48 2qbyB1 PRO 25 HG3 -0.14 0.23 0.07 -0.04 2.03 2.16 2qbyB1 PRO 25 HD2 -0.25 0.10 -0.07 -0.04 3.68 3.42 2qbyB1 PRO 25 HD3 -0.15 0.04 -0.39 -0.04 3.65 3.11 2qbyB1 LEU 26 H -0.04 0.10 -0.30 -0.55 8.37 7.59 2qbyB1 LEU 26 HA 0.22 0.09 0.17 -0.75 4.35 4.08 2qbyB1 LEU 26 HB2 0.17 -0.11 -0.01 -0.04 1.64 1.66 2qbyB1 LEU 26 HB3 0.06 0.04 -0.11 -0.04 1.64 1.59 2qbyB1 LEU 26 HG 0.14 0.11 -0.02 -0.04 1.64 1.83 2qbyB1 LEU 26 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.93 2qbyB1 LEU 26 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80 2qbyB1 SER 27 H 0.00 0.23 -0.68 -0.55 8.46 7.46 2qbyB1 SER 27 HA 0.03 0.13 0.60 -0.75 4.49 4.50 2qbyB1 SER 27 HB2 0.00 -0.10 0.02 -0.04 3.95 3.83 2qbyB1 SER 27 HB3 -0.00 0.11 0.06 -0.04 3.93 4.06 2qbyB1 VAL 28 H -0.00 0.09 -0.00 -0.55 8.24 7.77 2qbyB1 VAL 28 HA -0.07 0.13 0.62 -0.75 4.13 4.06 2qbyB1 VAL 28 HB -0.01 -0.10 0.25 -0.04 2.12 2.21 2qbyB1 VAL 28 HG13 -0.53 -0.02 -0.11 -0.04 0.97 0.28 2qbyB1 VAL 28 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.83 2qbyB1 PHE 29 H 0.26 0.18 0.18 -0.55 8.34 8.41 2qbyB1 PHE 29 HA -0.31 -0.07 0.42 -0.75 4.62 3.90 2qbyB1 PHE 29 HB2 -0.02 0.10 0.04 -0.04 3.15 3.23 2qbyB1 PHE 29 HB3 -0.16 0.04 -0.06 -0.04 3.06 2.83 2qbyB1 PHE 29 HD2 -0.25 0.09 0.13 -0.04 7.28 7.21 2qbyB1 PHE 29 HE2 -0.46 -0.04 0.02 -0.04 7.38 6.86 2qbyB1 PHE 29 HZ -0.72 -0.04 -0.00 -0.04 7.32 6.52 2qbyB1 LYS 30 H -0.16 0.07 0.20 -0.55 8.42 7.97 2qbyB1 LYS 30 HA -0.09 0.29 0.82 -0.75 4.32 4.59 2qbyB1 LYS 30 HB2 -0.04 0.12 0.07 -0.04 1.87 1.98 2qbyB1 LYS 30 HB3 -0.04 -0.08 0.05 -0.04 1.79 1.68 2qbyB1 LYS 30 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 2qbyB1 LYS 30 HG3 0.05 -0.08 0.14 -0.04 1.46 1.53 2qbyB1 LYS 30 HD2 0.05 0.13 0.09 -0.04 1.69 1.92 2qbyB1 LYS 30 HD3 0.04 0.04 0.01 -0.04 1.68 1.74 2qbyB1 LYS 30 HE2 0.08 -0.04 0.03 -0.04 2.99 3.03 2qbyB1 LYS 30 HE3 0.23 -0.07 0.05 -0.04 2.99 3.15 2qbyB1 GLU 31 H -0.13 0.11 -0.04 -0.55 8.60 8.00 2qbyB1 GLU 31 HA -0.22 0.14 0.30 -0.75 4.29 3.75 2qbyB1 GLU 31 HB2 -0.06 -0.03 -0.12 -0.04 2.09 1.84 2qbyB1 GLU 31 HB3 -0.03 -0.11 -0.08 -0.04 1.99 1.73 2qbyB1 GLU 31 HG2 0.02 -0.02 0.14 -0.04 2.34 2.44 2qbyB1 GLU 31 HG3 -0.01 0.32 -0.31 -0.04 2.34 2.29 2qbyB1 ILE 32 H -0.06 0.16 -0.04 -0.55 8.25 7.76 2qbyB1 ILE 32 HA 0.14 0.28 0.87 -0.75 4.18 4.72 2qbyB1 ILE 32 HB -0.04 -0.07 0.04 -0.04 1.89 1.78 2qbyB1 ILE 32 HG12 -0.63 0.10 -0.32 -0.04 1.49 0.60 2qbyB1 ILE 32 HG13 -0.47 0.00 -0.29 -0.04 1.21 0.41 2qbyB1 ILE 32 HG23 0.09 0.00 -0.22 -0.04 0.93 0.75 2qbyB1 ILE 32 HD13 -0.53 0.01 -0.19 -0.04 0.88 0.12 2qbyB1 PRO 33 HA -0.04 -0.05 0.35 -0.51 4.44 4.19 2qbyB1 PRO 33 HB2 0.56 0.01 0.08 -0.04 2.28 2.89 2qbyB1 PRO 33 HB3 0.28 0.04 0.02 -0.04 2.02 2.32 2qbyB1 PRO 33 HG2 0.33 0.06 0.03 -0.04 2.03 2.42 2qbyB1 PRO 33 HG3 0.28 0.06 -0.02 -0.04 2.03 2.31 2qbyB1 PRO 33 HD2 0.40 0.09 0.17 -0.04 3.68 4.30 2qbyB1 PRO 33 HD3 0.20 0.40 -0.05 -0.04 3.65 4.16 2qbyB1 PHE 34 H -0.19 0.10 0.23 -0.55 8.34 7.92 2qbyB1 PHE 34 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 2qbyB1 PHE 34 HB2 0.17 0.35 0.32 -0.04 3.15 3.95 2qbyB1 PHE 34 HB3 -0.03 -0.01 0.24 -0.04 3.06 3.21 2qbyB1 PHE 34 HD2 0.15 0.13 -0.14 -0.04 7.28 7.39 2qbyB1 PHE 34 HE2 0.15 0.06 0.00 -0.04 7.38 7.55 2qbyB1 PHE 34 HZ -0.06 0.04 -0.05 -0.04 7.32 7.22 2qbyB1 ARG 35 H 0.05 0.32 -0.00 -0.55 8.46 8.28 2qbyB1 ARG 35 HA -0.08 0.18 0.75 -0.75 4.34 4.44 2qbyB1 ARG 35 HB2 0.05 0.12 -0.05 -0.04 1.90 1.98 2qbyB1 ARG 35 HB3 -0.03 -0.08 0.14 -0.04 1.80 1.78 2qbyB1 ARG 35 HG2 0.21 0.10 -0.55 -0.04 1.67 1.38 2qbyB1 ARG 35 HG3 0.20 -0.05 -0.14 -0.04 1.67 1.64 2qbyB1 ARG 35 HD2 -0.18 -0.10 0.02 -0.04 3.22 2.92 2qbyB1 ARG 35 HD3 -0.08 0.32 0.17 -0.04 3.22 3.59 2qbyB1 GLU 36 H -0.03 0.10 0.07 -0.55 8.60 8.20 2qbyB1 GLU 36 HA -0.01 0.14 0.33 -0.75 4.29 4.00 2qbyB1 GLU 36 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 2qbyB1 GLU 36 HB3 -0.03 0.10 -0.01 -0.04 1.99 2.01 2qbyB1 GLU 36 HG2 -0.05 0.11 0.01 -0.04 2.34 2.37 2qbyB1 GLU 36 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 2qbyB1 ASP 37 H -0.06 0.08 -0.13 -0.55 8.40 7.74 2qbyB1 ASP 37 HA -0.04 0.12 0.39 -0.75 4.63 4.35 2qbyB1 ASP 37 HB2 -0.09 0.01 -0.01 -0.04 2.71 2.57 2qbyB1 ASP 37 HB3 -0.06 0.09 0.01 -0.04 2.70 2.70 2qbyB1 ILE 38 H -0.13 0.04 -0.38 -0.55 8.25 7.23 2qbyB1 ILE 38 HA -0.16 0.08 0.33 -0.75 4.18 3.68 2qbyB1 ILE 38 HB -0.21 0.14 0.09 -0.04 1.89 1.87 2qbyB1 ILE 38 HG12 -0.30 -0.14 -0.01 -0.04 1.49 1.00 2qbyB1 ILE 38 HG13 -0.56 0.05 0.03 -0.04 1.21 0.68 2qbyB1 ILE 38 HG23 -0.46 0.00 -0.14 -0.04 0.93 0.29 2qbyB1 ILE 38 HD13 -0.77 0.03 -0.11 -0.04 0.88 -0.01 2qbyB1 LEU 39 H -0.04 0.47 -0.12 -0.55 8.37 8.13 2qbyB1 LEU 39 HA 0.04 0.01 0.34 -0.75 4.35 3.99 2qbyB1 LEU 39 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 2qbyB1 LEU 39 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 2qbyB1 LEU 39 HG 0.06 -0.04 0.02 -0.04 1.64 1.64 2qbyB1 LEU 39 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.91 2qbyB1 LEU 39 HD23 0.21 0.01 -0.04 -0.04 0.89 1.02 2qbyB1 ARG 40 H -0.01 0.54 -0.15 -0.55 8.46 8.29 2qbyB1 ARG 40 HA -0.00 0.05 0.42 -0.75 4.34 4.05 2qbyB1 ARG 40 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 2qbyB1 ARG 40 HB3 -0.01 0.12 0.16 -0.04 1.80 2.02 2qbyB1 ARG 40 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 2qbyB1 ARG 40 HG3 -0.00 -0.03 -0.42 -0.04 1.67 1.17 2qbyB1 ARG 40 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 2qbyB1 ARG 40 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 2qbyB1 ASP 41 H -0.02 0.57 -0.06 -0.55 8.40 8.35 2qbyB1 ASP 41 HA -0.00 -0.00 0.23 -0.75 4.63 4.10 2qbyB1 ASP 41 HB2 -0.02 0.13 0.15 -0.04 2.71 2.93 2qbyB1 ASP 41 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.64 2qbyB1 ALA 42 H 0.02 0.30 -0.60 -0.55 8.40 7.58 2qbyB1 ALA 42 HA -0.02 0.05 0.49 -0.75 4.34 4.10 2qbyB1 ALA 42 HB3 0.15 0.03 0.03 -0.04 1.41 1.58 2qbyB1 ALA 43 H 0.01 0.49 0.08 -0.55 8.40 8.44 2qbyB1 ALA 43 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2qbyB1 ALA 43 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2qbyB1 ILE 44 H -0.01 0.56 -0.36 -0.55 8.25 7.89 2qbyB1 ILE 44 HA -0.00 0.03 0.53 -0.75 4.18 3.98 2qbyB1 ILE 44 HB 0.02 0.19 0.08 -0.04 1.89 2.15 2qbyB1 ILE 44 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.40 2qbyB1 ILE 44 HG13 0.01 0.27 -0.11 -0.04 1.21 1.33 2qbyB1 ILE 44 HG23 0.23 -0.01 -0.14 -0.04 0.93 0.97 2qbyB1 ILE 44 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2qbyB1 ALA 45 H -0.10 0.49 0.01 -0.55 8.40 8.25 2qbyB1 ALA 45 HA -0.07 0.01 0.27 -0.75 4.34 3.80 2qbyB1 ALA 45 HB3 -0.83 0.02 0.10 -0.04 1.41 0.66 2qbyB1 ILE 46 H -0.10 0.41 -0.52 -0.55 8.25 7.49 2qbyB1 ILE 46 HA 0.30 0.10 0.51 -0.75 4.18 4.34 2qbyB1 ILE 46 HB 0.07 0.05 0.06 -0.04 1.89 2.02 2qbyB1 ILE 46 HG12 0.25 0.01 -0.06 -0.04 1.49 1.65 2qbyB1 ILE 46 HG13 0.32 -0.00 -0.12 -0.04 1.21 1.37 2qbyB1 ILE 46 HG23 0.21 -0.00 -0.24 -0.04 0.93 0.86 2qbyB1 ILE 46 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.82 2qbyB1 ARG 47 H 0.07 0.60 0.03 -0.55 8.46 8.61 2qbyB1 ARG 47 HA 0.17 0.01 0.54 -0.75 4.34 4.30 2qbyB1 ARG 47 HB2 0.02 0.24 0.27 -0.04 1.90 2.38 2qbyB1 ARG 47 HB3 -0.19 0.01 0.06 -0.04 1.80 1.64 2qbyB1 ARG 47 HG2 -0.06 -0.03 0.06 -0.04 1.67 1.59 2qbyB1 ARG 47 HG3 0.18 -0.02 0.06 -0.04 1.67 1.84 2qbyB1 ARG 47 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2qbyB1 ARG 47 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 2qbyB1 TYR 48 H 0.11 0.58 -0.30 -0.55 8.29 8.12 2qbyB1 TYR 48 HA 0.03 0.02 0.45 -0.75 4.56 4.30 2qbyB1 TYR 48 HB2 0.01 0.12 -0.01 -0.04 3.06 3.15 2qbyB1 TYR 48 HB3 0.05 0.01 0.00 -0.04 2.98 3.00 2qbyB1 TYR 48 HD2 -0.01 0.03 -0.14 -0.04 7.15 6.99 2qbyB1 TYR 48 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 2qbyB1 PHE 49 H 0.34 0.23 -0.56 -0.55 8.34 7.80 2qbyB1 PHE 49 HA 0.15 0.09 0.62 -0.75 4.62 4.73 2qbyB1 PHE 49 HB2 0.38 0.13 0.15 -0.04 3.15 3.76 2qbyB1 PHE 49 HB3 0.22 0.11 0.18 -0.04 3.06 3.53 2qbyB1 PHE 49 HD2 0.15 0.21 -0.30 -0.04 7.28 7.30 2qbyB1 PHE 49 HE2 0.00 -0.06 -0.21 -0.04 7.38 7.07 2qbyB1 PHE 49 HZ -0.03 0.29 -0.33 -0.04 7.32 7.21 2qbyB1 VAL 50 H 0.22 0.51 0.04 -0.55 8.24 8.46 2qbyB1 VAL 50 HA -0.07 0.10 0.47 -0.75 4.13 3.88 2qbyB1 VAL 50 HB -0.13 -0.01 0.13 -0.04 2.12 2.07 2qbyB1 VAL 50 HG13 -0.37 -0.02 -0.12 -0.04 0.97 0.42 2qbyB1 VAL 50 HG23 0.33 0.02 0.00 -0.04 0.95 1.26 2qbyB1 LYS 51 H -0.03 0.53 -0.04 -0.55 8.42 8.32 2qbyB1 LYS 51 HA -0.09 0.19 0.78 -0.75 4.32 4.45 2qbyB1 LYS 51 HB2 -0.12 -0.00 0.07 -0.04 1.87 1.78 2qbyB1 LYS 51 HB3 -0.08 -0.01 -0.02 -0.04 1.79 1.64 2qbyB1 LYS 51 HG2 -0.06 0.02 0.14 -0.04 1.46 1.52 2qbyB1 LYS 51 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.33 2qbyB1 LYS 51 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 2qbyB1 LYS 51 HD3 -0.07 -0.00 -0.04 -0.04 1.68 1.53 2qbyB1 LYS 51 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 2qbyB1 LYS 51 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 2qbyB1 ASN 52 H 0.02 0.07 -0.46 -0.55 8.53 7.62 2qbyB1 ASN 52 HA 0.01 0.19 0.94 -0.75 4.76 5.15 2qbyB1 ASN 52 HB2 0.20 0.17 0.19 -0.04 2.88 3.39 2qbyB1 ASN 52 HB3 0.09 -0.05 0.12 -0.04 2.79 2.91 2qbyB1 ASN 52 HD21 0.24 -0.06 -0.03 -0.04 7.03 7.15 2qbyB1 ASN 52 HD22 0.52 -0.01 0.01 -0.04 7.74 8.22 2qbyB1 GLU 53 H -0.12 0.25 -0.23 -0.55 8.60 7.96 2qbyB1 GLU 53 HA -0.36 0.14 0.35 -0.75 4.29 3.66 2qbyB1 GLU 53 HB2 -0.07 0.12 -0.10 -0.04 2.09 2.00 2qbyB1 GLU 53 HB3 -0.13 -0.07 0.20 -0.04 1.99 1.95 2qbyB1 GLU 53 HG2 -0.15 0.07 -0.02 -0.04 2.34 2.20 2qbyB1 GLU 53 HG3 -0.09 -0.01 -0.29 -0.04 2.34 1.91 2qbyB1 VAL 54 H 0.04 0.23 -0.30 -0.55 8.24 7.66 2qbyB1 VAL 54 HA 0.07 0.11 0.87 -0.75 4.13 4.43 2qbyB1 VAL 54 HB 0.16 -0.01 0.02 -0.04 2.12 2.25 2qbyB1 VAL 54 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 2qbyB1 VAL 54 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 2qbyB1 LYS 55 H 0.16 0.15 0.13 -0.55 8.42 8.30 2qbyB1 LYS 55 HA 0.52 0.01 0.29 -0.75 4.32 4.39 2qbyB1 LYS 55 HB2 0.10 -0.04 0.04 -0.04 1.87 1.93 2qbyB1 LYS 55 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 2qbyB1 LYS 55 HG2 0.27 -0.05 -0.05 -0.04 1.46 1.58 2qbyB1 LYS 55 HG3 0.10 0.01 0.10 -0.04 1.46 1.64 2qbyB1 LYS 55 HD2 0.04 0.03 0.06 -0.04 1.69 1.78 2qbyB1 LYS 55 HD3 0.03 -0.04 0.06 -0.04 1.68 1.69 2qbyB1 LYS 55 HE2 -0.01 -0.05 0.12 -0.04 2.99 3.00 2qbyB1 LYS 55 HE3 0.04 0.05 0.08 -0.04 2.99 3.11 2qbyB1 PHE 56 H -0.22 0.18 0.21 -0.55 8.34 7.96 2qbyB1 PHE 56 HA 0.01 0.09 0.46 -0.75 4.62 4.42 2qbyB1 PHE 56 HB2 0.01 -0.05 0.09 -0.04 3.15 3.16 2qbyB1 PHE 56 HB3 0.05 0.23 -0.18 -0.04 3.06 3.11 2qbyB1 PHE 56 HD2 -0.00 0.10 -0.25 -0.04 7.28 7.09 2qbyB1 PHE 56 HE2 -0.11 -0.04 -0.16 -0.04 7.38 7.03 2qbyB1 PHE 56 HZ -0.08 -0.05 -0.16 -0.04 7.32 7.00 2qbyB1 SER 57 H 0.10 0.26 0.24 -0.55 8.46 8.51 2qbyB1 SER 57 HA -0.20 0.42 1.10 -0.75 4.49 5.05 2qbyB1 SER 57 HB2 -0.08 -0.02 0.13 -0.04 3.95 3.94 2qbyB1 SER 57 HB3 -0.12 0.05 0.07 -0.04 3.93 3.89 2qbyB1 ASN 58 H -0.07 0.44 0.42 -0.55 8.53 8.77 2qbyB1 ASN 58 HA 0.08 0.42 0.82 -0.75 4.76 5.32 2qbyB1 ASN 58 HB2 0.01 -0.13 0.02 -0.04 2.88 2.74 2qbyB1 ASN 58 HB3 0.23 -0.02 0.05 -0.04 2.79 3.00 2qbyB1 ASN 58 HD21 0.26 0.05 -0.15 -0.04 7.03 7.15 2qbyB1 ASN 58 HD22 0.35 -0.08 -0.11 -0.04 7.74 7.85 2qbyB1 LEU 59 H 0.11 0.46 0.22 -0.55 8.37 8.62 2qbyB1 LEU 59 HA -0.03 0.29 1.08 -0.75 4.35 4.93 2qbyB1 LEU 59 HB2 0.02 0.06 -0.09 -0.04 1.64 1.59 2qbyB1 LEU 59 HB3 0.07 -0.02 0.14 -0.04 1.64 1.79 2qbyB1 LEU 59 HG 0.08 -0.09 -0.26 -0.04 1.64 1.33 2qbyB1 LEU 59 HD13 0.02 0.07 -0.07 -0.04 0.93 0.90 2qbyB1 LEU 59 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 2qbyB1 PHE 60 H -0.02 0.54 0.26 -0.55 8.34 8.56 2qbyB1 PHE 60 HA 0.21 0.25 0.91 -0.75 4.62 5.24 2qbyB1 PHE 60 HB2 0.02 -0.17 0.23 -0.04 3.15 3.19 2qbyB1 PHE 60 HB3 -0.01 0.02 0.05 -0.04 3.06 3.08 2qbyB1 PHE 60 HD2 0.16 -0.04 -0.13 -0.04 7.28 7.23 2qbyB1 PHE 60 HE2 0.20 0.01 -0.09 -0.04 7.38 7.46 2qbyB1 PHE 60 HZ 0.20 0.05 -0.09 -0.04 7.32 7.44 2qbyB1 LEU 61 H 0.26 0.37 0.24 -0.55 8.37 8.69 2qbyB1 LEU 61 HA 0.08 0.18 0.83 -0.75 4.35 4.68 2qbyB1 LEU 61 HB2 0.11 -0.03 -0.01 -0.04 1.64 1.66 2qbyB1 LEU 61 HB3 0.06 -0.05 0.02 -0.04 1.64 1.64 2qbyB1 LEU 61 HG 0.11 0.11 -0.13 -0.04 1.64 1.69 2qbyB1 LEU 61 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2qbyB1 LEU 61 HD23 0.05 0.01 -0.19 -0.04 0.89 0.73 2qbyB1 GLY 62 H 0.03 0.26 0.12 -0.55 8.43 8.29 2qbyB1 GLY 62 HA2 0.06 0.01 0.32 -0.51 4.01 3.89 2qbyB1 GLY 62 HA3 0.04 0.11 0.71 -0.51 4.01 4.36 2qbyB1 LEU 63 H 0.03 0.16 0.18 -0.55 8.37 8.20 2qbyB1 LEU 63 HA 0.00 0.14 0.65 -0.75 4.35 4.39 2qbyB1 LEU 63 HB2 0.02 0.00 0.10 -0.04 1.64 1.72 2qbyB1 LEU 63 HB3 -0.00 0.02 0.25 -0.04 1.64 1.86 2qbyB1 LEU 63 HG 0.02 -0.04 0.16 -0.04 1.64 1.74 2qbyB1 LEU 63 HD13 0.01 0.02 0.07 -0.04 0.93 0.99 2qbyB1 LEU 63 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2qbyB1 THR 64 H -0.01 0.20 0.22 -0.55 8.28 8.14 2qbyB1 THR 64 HA -0.01 0.03 0.53 -0.75 4.39 4.18 2qbyB1 THR 64 HB -0.02 -0.01 0.05 -0.04 4.32 4.30 2qbyB1 THR 64 HG23 -0.02 0.03 0.08 -0.04 1.22 1.26 2qbyB1 GLY 65 H -0.00 0.13 0.27 -0.55 8.43 8.28 2qbyB1 GLY 65 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 2qbyB1 GLY 65 HA3 -0.01 -0.04 0.65 -0.51 4.01 4.11 2qbyB1 THR 66 H 0.05 0.20 0.00 -0.55 8.28 7.98 2qbyB1 THR 66 HA 0.44 0.23 0.90 -0.75 4.39 5.20 2qbyB1 THR 66 HB 0.17 0.11 0.03 -0.04 4.32 4.59 2qbyB1 THR 66 HG23 0.12 -0.01 -0.15 -0.04 1.22 1.14 2qbyB1 GLY 67 H 0.12 -0.07 -0.15 -0.55 8.43 7.78 2qbyB1 GLY 67 HA2 0.25 -0.02 0.20 -0.51 4.01 3.92 2qbyB1 GLY 67 HA3 0.34 0.30 0.46 -0.51 4.01 4.60 2qbyB1 LYS 68 H -0.20 0.05 -0.26 -0.55 8.42 7.45 2qbyB1 LYS 68 HA -1.12 0.16 0.31 -0.75 4.32 2.91 2qbyB1 LYS 68 HB2 -0.20 -0.13 0.09 -0.04 1.87 1.58 2qbyB1 LYS 68 HB3 -0.15 0.02 -0.06 -0.04 1.79 1.56 2qbyB1 LYS 68 HG2 -0.22 0.16 -0.16 -0.04 1.46 1.19 2qbyB1 LYS 68 HG3 -1.31 0.03 -0.11 -0.04 1.46 0.03 2qbyB1 LYS 68 HD2 -0.21 0.11 -0.37 -0.04 1.69 1.18 2qbyB1 LYS 68 HD3 -0.24 -0.17 -0.08 -0.04 1.68 1.15 2qbyB1 LYS 68 HE2 -0.07 0.14 -0.03 -0.04 2.99 3.00 2qbyB1 LYS 68 HE3 -0.03 0.16 0.10 -0.04 2.99 3.18 2qbyB1 THR 69 H -0.01 0.03 -0.11 -0.55 8.28 7.64 2qbyB1 THR 69 HA 0.12 0.07 0.27 -0.75 4.39 4.09 2qbyB1 THR 69 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 2qbyB1 THR 69 HG23 0.07 0.04 -0.16 -0.04 1.22 1.12 2qbyB1 PHE 70 H 0.20 -0.08 -0.30 -0.55 8.34 7.61 2qbyB1 PHE 70 HA -0.02 0.07 0.24 -0.75 4.62 4.15 2qbyB1 PHE 70 HB2 -0.02 -0.10 0.02 -0.04 3.15 3.01 2qbyB1 PHE 70 HB3 0.05 0.04 0.02 -0.04 3.06 3.13 2qbyB1 PHE 70 HD2 -0.03 -0.03 -0.05 -0.04 7.28 7.12 2qbyB1 PHE 70 HE2 -0.20 0.02 -0.14 -0.04 7.38 7.02 2qbyB1 PHE 70 HZ -0.35 0.10 -0.25 -0.04 7.32 6.79 2qbyB1 VAL 71 H 0.17 0.67 -0.16 -0.55 8.24 8.37 2qbyB1 VAL 71 HA -0.02 0.02 0.30 -0.75 4.13 3.68 2qbyB1 VAL 71 HB 0.26 0.16 0.15 -0.04 2.12 2.65 2qbyB1 VAL 71 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.89 2qbyB1 VAL 71 HG23 0.26 -0.00 -0.01 -0.04 0.95 1.15 2qbyB1 SER 72 H 0.22 0.38 -0.07 -0.55 8.46 8.45 2qbyB1 SER 72 HA 0.20 -0.01 0.35 -0.75 4.49 4.27 2qbyB1 SER 72 HB2 0.23 0.07 0.13 -0.04 3.95 4.33 2qbyB1 SER 72 HB3 0.22 -0.03 0.01 -0.04 3.93 4.08 2qbyB1 LYS 73 H -0.01 0.51 -0.06 -0.55 8.42 8.32 2qbyB1 LYS 73 HA -0.44 -0.01 0.40 -0.75 4.32 3.50 2qbyB1 LYS 73 HB2 0.05 0.14 0.04 -0.04 1.87 2.06 2qbyB1 LYS 73 HB3 -0.13 0.01 0.00 -0.04 1.79 1.64 2qbyB1 LYS 73 HG2 -0.34 -0.06 0.02 -0.04 1.46 1.04 2qbyB1 LYS 73 HG3 -0.08 -0.08 -0.12 -0.04 1.46 1.14 2qbyB1 LYS 73 HD2 -0.28 0.05 -0.03 -0.04 1.69 1.39 2qbyB1 LYS 73 HD3 -0.82 0.01 -0.01 -0.04 1.68 0.81 2qbyB1 LYS 73 HE2 -0.39 -0.06 -0.06 -0.04 2.99 2.45 2qbyB1 LYS 73 HE3 -0.14 -0.07 -0.07 -0.04 2.99 2.68 2qbyB1 TYR 74 H 0.10 0.44 -0.55 -0.55 8.29 7.72 2qbyB1 TYR 74 HA -0.03 0.07 0.40 -0.75 4.56 4.24 2qbyB1 TYR 74 HB2 -0.24 -0.03 0.00 -0.04 3.06 2.75 2qbyB1 TYR 74 HB3 -0.12 0.12 0.16 -0.04 2.98 3.09 2qbyB1 TYR 74 HD2 -0.06 -0.03 -0.05 -0.04 7.15 6.98 2qbyB1 TYR 74 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 2qbyB1 ILE 75 H 0.03 0.45 0.10 -0.55 8.25 8.28 2qbyB1 ILE 75 HA -0.19 0.02 0.46 -0.75 4.18 3.73 2qbyB1 ILE 75 HB 0.09 -0.02 0.19 -0.04 1.89 2.11 2qbyB1 ILE 75 HG12 0.07 0.01 0.01 -0.04 1.49 1.55 2qbyB1 ILE 75 HG13 0.10 0.09 -0.04 -0.04 1.21 1.32 2qbyB1 ILE 75 HG23 0.18 0.01 -0.19 -0.04 0.93 0.89 2qbyB1 ILE 75 HD13 0.32 -0.03 -0.10 -0.04 0.88 1.04 2qbyB1 PHE 76 H -0.04 0.40 -0.01 -0.55 8.34 8.14 2qbyB1 PHE 76 HA 0.05 0.01 0.30 -0.75 4.62 4.23 2qbyB1 PHE 76 HB2 -0.88 -0.07 0.01 -0.04 3.15 2.16 2qbyB1 PHE 76 HB3 -0.33 0.07 0.08 -0.04 3.06 2.84 2qbyB1 PHE 76 HD2 0.14 0.06 -0.29 -0.04 7.28 7.14 2qbyB1 PHE 76 HE2 0.09 -0.01 -0.22 -0.04 7.38 7.21 2qbyB1 PHE 76 HZ 0.05 0.06 -0.07 -0.04 7.32 7.31 2qbyB1 ASN 77 H 0.19 0.66 -0.25 -0.55 8.53 8.59 2qbyB1 ASN 77 HA 0.26 -0.05 0.26 -0.75 4.76 4.48 2qbyB1 ASN 77 HB2 0.13 0.60 0.28 -0.04 2.88 3.85 2qbyB1 ASN 77 HB3 0.15 0.01 0.05 -0.04 2.79 2.95 2qbyB1 ASN 77 HD21 0.09 -0.02 -0.00 -0.04 7.03 7.05 2qbyB1 ASN 77 HD22 0.19 -0.04 0.02 -0.04 7.74 7.88 2qbyB1 GLU 78 H -0.19 0.76 -0.11 -0.55 8.60 8.51 2qbyB1 GLU 78 HA -0.08 0.06 0.67 -0.75 4.29 4.18 2qbyB1 GLU 78 HB2 -0.49 -0.01 0.12 -0.04 2.09 1.67 2qbyB1 GLU 78 HB3 -0.47 0.12 0.21 -0.04 1.99 1.81 2qbyB1 GLU 78 HG2 -0.16 -0.07 -0.24 -0.04 2.34 1.83 2qbyB1 GLU 78 HG3 -0.12 -0.01 0.05 -0.04 2.34 2.22 2qbyB1 ILE 79 H -0.16 0.73 0.01 -0.55 8.25 8.28 2qbyB1 ILE 79 HA -0.23 -0.05 0.52 -0.75 4.18 3.67 2qbyB1 ILE 79 HB -0.16 0.22 0.10 -0.04 1.89 2.01 2qbyB1 ILE 79 HG12 -0.21 -0.06 0.00 -0.04 1.49 1.18 2qbyB1 ILE 79 HG13 -0.12 0.11 -0.01 -0.04 1.21 1.16 2qbyB1 ILE 79 HG23 -0.19 -0.01 -0.15 -0.04 0.93 0.53 2qbyB1 ILE 79 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 2qbyB1 GLU 80 H -0.17 0.44 -0.28 -0.55 8.60 8.05 2qbyB1 GLU 80 HA -0.15 0.05 0.50 -0.75 4.29 3.95 2qbyB1 GLU 80 HB2 -0.05 0.24 0.14 -0.04 2.09 2.38 2qbyB1 GLU 80 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.87 2qbyB1 GLU 80 HG2 -0.54 0.10 -0.08 -0.04 2.34 1.78 2qbyB1 GLU 80 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2qbyB1 GLU 81 H -0.07 0.30 -0.23 -0.55 8.60 8.06 2qbyB1 GLU 81 HA -0.03 0.04 0.49 -0.75 4.29 4.04 2qbyB1 GLU 81 HB2 -0.04 0.14 0.28 -0.04 2.09 2.43 2qbyB1 GLU 81 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 2qbyB1 GLU 81 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 2qbyB1 GLU 81 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 2qbyB1 VAL 82 H -0.13 0.31 -0.17 -0.55 8.24 7.71 2qbyB1 VAL 82 HA -0.07 0.01 0.34 -0.75 4.13 3.66 2qbyB1 VAL 82 HB -0.20 0.08 0.11 -0.04 2.12 2.07 2qbyB1 VAL 82 HG13 -0.50 0.08 0.04 -0.04 0.97 0.56 2qbyB1 VAL 82 HG23 -0.15 -0.03 0.01 -0.04 0.95 0.73 2qbyB1 LYS 83 H -0.11 0.60 -0.08 -0.55 8.42 8.28 2qbyB1 LYS 83 HA 0.11 -0.20 0.34 -0.75 4.32 3.82 2qbyB1 LYS 83 HB2 0.07 -0.09 -0.22 -0.04 1.87 1.60 2qbyB1 LYS 83 HB3 0.01 0.05 0.01 -0.04 1.79 1.83 2qbyB1 LYS 83 HG2 -0.05 0.19 0.11 -0.04 1.46 1.67 2qbyB1 LYS 83 HG3 -0.00 0.02 -0.20 -0.04 1.46 1.23 2qbyB1 LYS 83 HD2 0.02 -0.10 0.00 -0.04 1.69 1.56 2qbyB1 LYS 83 HD3 -0.02 0.07 0.04 -0.04 1.68 1.73 2qbyB1 LYS 83 HE2 -0.05 -0.01 0.07 -0.04 2.99 2.95 2qbyB1 LYS 83 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 2qbyB1 LYS 84 H -0.02 0.29 -0.39 -0.55 8.42 7.75 2qbyB1 LYS 84 HA 0.01 0.02 0.45 -0.75 4.32 4.04 2qbyB1 LYS 84 HB2 -0.01 0.28 0.18 -0.04 1.87 2.27 2qbyB1 LYS 84 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.67 2qbyB1 LYS 84 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2qbyB1 LYS 84 HG3 -0.01 0.08 0.07 -0.04 1.46 1.57 2qbyB1 LYS 84 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 2qbyB1 LYS 84 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2qbyB1 LYS 84 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2qbyB1 LYS 84 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.99 2qbyB1 GLU 85 H -0.00 0.34 -0.10 -0.55 8.60 8.29 2qbyB1 GLU 85 HA 0.01 0.04 0.42 -0.75 4.29 4.01 2qbyB1 GLU 85 HB2 0.00 0.02 0.12 -0.04 2.09 2.20 2qbyB1 GLU 85 HB3 0.01 -0.05 0.19 -0.04 1.99 2.10 2qbyB1 GLU 85 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2qbyB1 GLU 85 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 2qbyB1 ASP 86 H 0.05 0.69 0.16 -0.55 8.40 8.75 2qbyB1 ASP 86 HA 0.06 -0.00 0.28 -0.75 4.63 4.21 2qbyB1 ASP 86 HB2 0.19 0.04 0.14 -0.04 2.71 3.04 2qbyB1 ASP 86 HB3 0.26 -0.20 0.18 -0.04 2.70 2.90 2qbyB1 GLU 87 H 0.10 0.03 0.08 -0.55 8.60 8.27 2qbyB1 GLU 87 HA 0.04 0.13 0.41 -0.75 4.29 4.12 2qbyB1 GLU 87 HB2 0.02 0.61 0.98 -0.04 2.09 3.66 2qbyB1 GLU 87 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 2qbyB1 GLU 87 HG2 0.02 0.13 -0.11 -0.04 2.34 2.33 2qbyB1 GLU 87 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2qbyB1 GLU 88 H -0.00 0.14 -0.16 -0.55 8.60 8.03 2qbyB1 GLU 88 HA -0.06 0.22 0.63 -0.75 4.29 4.33 2qbyB1 GLU 88 HB2 -0.08 0.01 0.06 -0.04 2.09 2.03 2qbyB1 GLU 88 HB3 -0.19 -0.07 -0.00 -0.04 1.99 1.70 2qbyB1 GLU 88 HG2 -0.24 0.04 0.00 -0.04 2.34 2.10 2qbyB1 GLU 88 HG3 -0.11 0.05 0.09 -0.04 2.34 2.33 2qbyB1 TYR 89 H 0.11 -0.16 -0.20 -0.55 8.29 7.49 2qbyB1 TYR 89 HA 0.01 0.21 0.66 -0.75 4.56 4.69 2qbyB1 TYR 89 HB2 -0.01 -0.09 0.02 -0.04 3.06 2.94 2qbyB1 TYR 89 HB3 0.00 0.04 -0.01 -0.04 2.98 2.97 2qbyB1 TYR 89 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.08 2qbyB1 TYR 89 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 2qbyB1 LYS 90 H 0.09 -0.13 -0.24 -0.55 8.42 7.58 2qbyB1 LYS 90 HA 0.05 -0.04 0.45 -0.75 4.32 4.03 2qbyB1 LYS 90 HB2 0.04 0.01 0.21 -0.04 1.87 2.08 2qbyB1 LYS 90 HB3 0.02 0.29 0.26 -0.04 1.79 2.33 2qbyB1 LYS 90 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 2qbyB1 LYS 90 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2qbyB1 LYS 90 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 2qbyB1 LYS 90 HD3 0.01 -0.00 0.06 -0.04 1.68 1.71 2qbyB1 LYS 90 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2qbyB1 LYS 90 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2qbyB1 ASP 91 H 0.04 0.02 0.33 -0.55 8.40 8.25 2qbyB1 ASP 91 HA 0.03 -0.01 0.31 -0.75 4.63 4.20 2qbyB1 ASP 91 HB2 0.01 0.55 0.55 -0.04 2.71 3.78 2qbyB1 ASP 91 HB3 0.02 -0.12 0.12 -0.04 2.70 2.68 2qbyB1 VAL 92 H 0.07 0.24 0.32 -0.55 8.24 8.31 2qbyB1 VAL 92 HA 0.08 0.46 1.13 -0.75 4.13 5.05 2qbyB1 VAL 92 HB 0.14 -0.07 0.17 -0.04 2.12 2.32 2qbyB1 VAL 92 HG13 0.10 -0.02 -0.24 -0.04 0.97 0.77 2qbyB1 VAL 92 HG23 0.18 -0.00 -0.02 -0.04 0.95 1.06 2qbyB1 LYS 93 H 0.05 0.52 0.32 -0.55 8.42 8.76 2qbyB1 LYS 93 HA 0.02 0.09 0.81 -0.75 4.32 4.49 2qbyB1 LYS 93 HB2 0.04 -0.04 0.04 -0.04 1.87 1.86 2qbyB1 LYS 93 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 2qbyB1 LYS 93 HG2 0.03 -0.06 -0.13 -0.04 1.46 1.26 2qbyB1 LYS 93 HG3 0.04 0.07 -0.09 -0.04 1.46 1.44 2qbyB1 LYS 93 HD2 0.04 0.04 0.00 -0.04 1.69 1.73 2qbyB1 LYS 93 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 2qbyB1 LYS 93 HE2 0.03 -0.17 0.00 -0.04 2.99 2.82 2qbyB1 LYS 93 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 2qbyB1 GLN 94 H 0.02 0.23 0.18 -0.55 8.47 8.35 2qbyB1 GLN 94 HA 0.03 0.25 1.05 -0.75 4.36 4.94 2qbyB1 GLN 94 HB2 -0.19 0.02 0.03 -0.04 2.15 1.96 2qbyB1 GLN 94 HB3 0.11 -0.08 -0.12 -0.04 2.02 1.89 2qbyB1 GLN 94 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.37 2qbyB1 GLN 94 HG3 -0.05 0.07 -0.30 -0.04 2.39 2.07 2qbyB1 GLN 94 HE21 -0.99 0.16 -0.05 -0.04 6.97 6.06 2qbyB1 GLN 94 HE22 -1.01 0.01 -0.10 -0.04 7.69 6.56 2qbyB1 ALA 95 H 0.13 0.56 0.30 -0.55 8.40 8.84 2qbyB1 ALA 95 HA 0.24 0.18 0.85 -0.75 4.34 4.86 2qbyB1 ALA 95 HB3 0.07 0.01 0.02 -0.04 1.41 1.46 2qbyB1 TYR 96 H 0.29 0.29 0.09 -0.55 8.29 8.41 2qbyB1 TYR 96 HA 0.21 0.13 1.04 -0.75 4.56 5.19 2qbyB1 TYR 96 HB2 -0.28 0.04 -0.05 -0.04 3.06 2.73 2qbyB1 TYR 96 HB3 -0.27 0.04 0.12 -0.04 2.98 2.83 2qbyB1 TYR 96 HD2 -0.27 0.04 -0.18 -0.04 7.15 6.70 2qbyB1 TYR 96 HE2 -0.14 -0.05 -0.12 -0.04 6.85 6.50 2qbyB1 VAL 97 H -0.28 0.56 0.25 -0.55 8.24 8.21 2qbyB1 VAL 97 HA -0.01 0.22 0.95 -0.75 4.13 4.54 2qbyB1 VAL 97 HB -0.09 0.03 0.07 -0.04 2.12 2.09 2qbyB1 VAL 97 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.68 2qbyB1 VAL 97 HG23 -0.00 0.02 -0.30 -0.04 0.95 0.63 2qbyB1 ASN 98 H -0.03 0.27 0.06 -0.55 8.53 8.29 2qbyB1 ASN 98 HA -0.09 0.22 1.05 -0.75 4.76 5.19 2qbyB1 ASN 98 HB2 0.04 0.09 0.01 -0.04 2.88 2.99 2qbyB1 ASN 98 HB3 0.00 -0.01 0.24 -0.04 2.79 2.97 2qbyB1 ASN 98 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 2qbyB1 ASN 98 HD22 0.09 0.07 -0.03 -0.04 7.74 7.84 2qbyB1 CYS 99 H -0.08 0.32 -0.03 -0.55 8.50 8.17 2qbyB1 CYS 99 HA -0.05 0.00 0.19 -0.75 4.58 3.96 2qbyB1 CYS 99 HB2 -0.05 0.15 -0.18 -0.04 2.97 2.85 2qbyB1 CYS 99 HB3 -0.05 -0.06 0.04 -0.04 2.97 2.86 2qbyB1 ARG 100 H -0.03 0.08 -0.42 -0.55 8.46 7.53 2qbyB1 ARG 100 HA -0.03 0.13 0.66 -0.75 4.34 4.34 2qbyB1 ARG 100 HB2 -0.03 -0.07 0.10 -0.04 1.90 1.85 2qbyB1 ARG 100 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.77 2qbyB1 ARG 100 HG2 -0.03 0.09 -0.16 -0.04 1.67 1.53 2qbyB1 ARG 100 HG3 -0.04 0.01 0.01 -0.04 1.67 1.61 2qbyB1 ARG 100 HD2 -0.02 0.08 -0.04 -0.04 3.22 3.20 2qbyB1 ARG 100 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 2qbyB1 GLU 101 H -0.02 0.04 0.04 -0.55 8.60 8.11 2qbyB1 GLU 101 HA -0.01 0.07 0.22 -0.75 4.29 3.82 2qbyB1 GLU 101 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 2qbyB1 GLU 101 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 2qbyB1 GLU 101 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 2qbyB1 GLU 101 HG3 0.01 -0.08 0.09 -0.04 2.34 2.32 2qbyB1 VAL 102 H -0.02 0.12 -0.58 -0.55 8.24 7.21 2qbyB1 VAL 102 HA -0.00 0.18 0.43 -0.75 4.13 3.98 2qbyB1 VAL 102 HB -0.03 0.05 -0.16 -0.04 2.12 1.95 2qbyB1 VAL 102 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 2qbyB1 VAL 102 HG23 -0.04 -0.06 -0.17 -0.04 0.95 0.65 2qbyB1 GLY 103 H -0.02 0.10 -0.05 -0.55 8.43 7.91 2qbyB1 GLY 103 HA2 0.00 0.15 0.41 -0.51 4.01 4.06 2qbyB1 GLY 103 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.84 2qbyB1 GLY 104 H -0.03 0.07 0.16 -0.55 8.43 8.08 2qbyB1 GLY 104 HA2 -0.04 0.12 0.40 -0.51 4.01 3.98 2qbyB1 GLY 104 HA3 -0.03 0.19 0.81 -0.51 4.01 4.46 2qbyB1 THR 105 H -0.03 -0.01 -0.33 -0.55 8.28 7.37 2qbyB1 THR 105 HA -0.03 0.24 0.41 -0.75 4.39 4.25 2qbyB1 THR 105 HB -0.01 0.11 0.02 -0.04 4.32 4.39 2qbyB1 THR 105 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.15 2qbyB1 PRO 106 HA -0.07 0.06 0.47 -0.51 4.44 4.40 2qbyB1 PRO 106 HB2 -0.04 -0.07 0.10 -0.04 2.28 2.23 2qbyB1 PRO 106 HB3 -0.04 0.07 0.03 -0.04 2.02 2.05 2qbyB1 PRO 106 HG2 -0.02 0.17 0.01 -0.04 2.03 2.16 2qbyB1 PRO 106 HG3 -0.03 0.09 -0.02 -0.04 2.03 2.03 2qbyB1 PRO 106 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 2qbyB1 PRO 106 HD3 -0.03 0.28 0.18 -0.04 3.65 4.04 2qbyB1 GLN 107 H -0.06 0.18 -0.06 -0.55 8.47 7.98 2qbyB1 GLN 107 HA -0.20 0.06 0.34 -0.75 4.36 3.80 2qbyB1 GLN 107 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.15 2qbyB1 GLN 107 HB3 -0.07 -0.08 0.03 -0.04 2.02 1.85 2qbyB1 GLN 107 HG2 -0.18 0.07 -0.36 -0.04 2.40 1.89 2qbyB1 GLN 107 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2qbyB1 GLN 107 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.83 2qbyB1 GLN 107 HE22 -0.13 -0.09 -0.07 -0.04 7.69 7.36 2qbyB1 ALA 108 H -0.10 -0.01 -0.54 -0.55 8.40 7.21 2qbyB1 ALA 108 HA -0.13 0.14 0.30 -0.75 4.34 3.89 2qbyB1 ALA 108 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 2qbyB1 VAL 109 H -0.11 0.49 -0.13 -0.55 8.24 7.94 2qbyB1 VAL 109 HA -0.08 -0.01 0.34 -0.75 4.13 3.62 2qbyB1 VAL 109 HB -0.10 0.09 0.16 -0.04 2.12 2.23 2qbyB1 VAL 109 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 2qbyB1 VAL 109 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 2qbyB1 LEU 110 H -0.22 0.68 0.01 -0.55 8.37 8.30 2qbyB1 LEU 110 HA -0.16 -0.02 0.32 -0.75 4.35 3.73 2qbyB1 LEU 110 HB2 -0.47 0.10 0.01 -0.04 1.64 1.24 2qbyB1 LEU 110 HB3 -0.78 0.02 -0.16 -0.04 1.64 0.69 2qbyB1 LEU 110 HG -0.05 -0.01 -0.07 -0.04 1.64 1.46 2qbyB1 LEU 110 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2qbyB1 LEU 110 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 2qbyB1 SER 111 H -0.49 0.46 -0.35 -0.55 8.46 7.53 2qbyB1 SER 111 HA -0.03 0.03 0.33 -0.75 4.49 4.06 2qbyB1 SER 111 HB2 -0.14 0.03 0.11 -0.04 3.95 3.90 2qbyB1 SER 111 HB3 -0.14 0.14 0.11 -0.04 3.93 4.00 2qbyB1 SER 112 H -0.09 0.36 -0.23 -0.55 8.46 7.95 2qbyB1 SER 112 HA 0.02 0.08 0.33 -0.75 4.49 4.17 2qbyB1 SER 112 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 2qbyB1 SER 112 HB3 -0.03 0.02 0.11 -0.04 3.93 3.99 2qbyB1 LEU 113 H -0.04 0.38 -0.13 -0.55 8.37 8.04 2qbyB1 LEU 113 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 2qbyB1 LEU 113 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 2qbyB1 LEU 113 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 2qbyB1 LEU 113 HG -0.06 0.24 -0.03 -0.04 1.64 1.74 2qbyB1 LEU 113 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2qbyB1 LEU 113 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 2qbyB1 ALA 114 H 0.03 0.52 -0.10 -0.55 8.40 8.31 2qbyB1 ALA 114 HA 0.07 -0.04 0.23 -0.75 4.34 3.84 2qbyB1 ALA 114 HB3 0.17 0.02 -0.00 -0.04 1.41 1.56 2qbyB1 GLY 115 H 0.07 0.18 -1.01 -0.55 8.43 7.12 2qbyB1 GLY 115 HA2 0.12 -0.06 0.27 -0.51 4.01 3.83 2qbyB1 GLY 115 HA3 0.11 0.04 0.24 -0.51 4.01 3.89 2qbyB1 LYS 116 H 0.08 0.33 0.06 -0.55 8.42 8.34 2qbyB1 LYS 116 HA 0.10 0.13 0.32 -0.75 4.32 4.11 2qbyB1 LYS 116 HB2 0.08 -0.08 0.15 -0.04 1.87 1.99 2qbyB1 LYS 116 HB3 0.09 0.05 0.05 -0.04 1.79 1.95 2qbyB1 LYS 116 HG2 0.08 -0.02 0.07 -0.04 1.46 1.54 2qbyB1 LYS 116 HG3 0.08 -0.01 0.05 -0.04 1.46 1.54 2qbyB1 LYS 116 HD2 0.07 0.05 -0.01 -0.04 1.69 1.76 2qbyB1 LYS 116 HD3 0.12 -0.15 0.10 -0.04 1.68 1.71 2qbyB1 LYS 116 HE2 0.07 -0.01 0.04 -0.04 2.99 3.05 2qbyB1 LYS 116 HE3 0.06 0.04 0.02 -0.04 2.99 3.06 2qbyB1 LEU 117 H 0.06 0.42 -0.08 -0.55 8.37 8.23 2qbyB1 LEU 117 HA 0.05 0.03 0.18 -0.75 4.35 3.86 2qbyB1 LEU 117 HB2 0.04 -0.11 -0.13 -0.04 1.64 1.41 2qbyB1 LEU 117 HB3 0.03 0.05 -0.19 -0.04 1.64 1.50 2qbyB1 LEU 117 HG 0.04 0.13 -0.16 -0.04 1.64 1.61 2qbyB1 LEU 117 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.66 2qbyB1 LEU 117 HD23 0.05 -0.04 -0.25 -0.04 0.89 0.60 2qbyB1 THR 118 H 0.06 0.16 -0.30 -0.55 8.28 7.66 2qbyB1 THR 118 HA 0.04 -0.03 0.45 -0.75 4.39 4.10 2qbyB1 THR 118 HB 0.06 0.10 0.16 -0.04 4.32 4.59 2qbyB1 THR 118 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.08 2qbyB1 GLY 119 H 0.09 0.25 -0.17 -0.55 8.43 8.06 2qbyB1 GLY 119 HA2 0.12 0.16 0.54 -0.51 4.01 4.32 2qbyB1 GLY 119 HA3 0.10 -0.17 0.33 -0.51 4.01 3.76 2qbyB1 PHE 120 H 0.03 -0.24 0.22 -0.55 8.34 7.81 2qbyB1 PHE 120 HA 0.03 0.19 0.09 -0.75 4.62 4.18 2qbyB1 PHE 120 HB2 0.03 -0.12 0.17 -0.04 3.15 3.19 2qbyB1 PHE 120 HB3 0.03 0.52 0.63 -0.04 3.06 4.20 2qbyB1 PHE 120 HD2 0.03 0.01 -0.15 -0.04 7.28 7.13 2qbyB1 PHE 120 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 2qbyB1 PHE 120 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 2qbyB1 SER 121 H -0.19 -0.07 0.17 -0.55 8.46 7.83 2qbyB1 SER 121 HA -0.26 0.10 0.76 -0.75 4.49 4.34 2qbyB1 SER 121 HB2 -0.18 -0.00 0.08 -0.04 3.95 3.81 2qbyB1 SER 121 HB3 -0.24 -0.02 0.14 -0.04 3.93 3.76 2qbyB1 VAL 122 H -0.03 0.25 0.12 -0.55 8.24 8.03 2qbyB1 VAL 122 HA 0.00 0.07 0.49 -0.75 4.13 3.94 2qbyB1 VAL 122 HB 0.07 -0.01 -0.43 -0.04 2.12 1.72 2qbyB1 VAL 122 HG13 0.16 0.02 -0.22 -0.04 0.97 0.89 2qbyB1 VAL 122 HG23 0.06 0.05 -0.10 -0.04 0.95 0.92 2qbyB1 PRO 123 HA 0.05 0.04 0.54 -0.51 4.44 4.57 2qbyB1 PRO 123 HB2 0.02 -0.03 -0.13 -0.04 2.28 2.10 2qbyB1 PRO 123 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2qbyB1 PRO 123 HG2 -0.06 0.02 0.00 -0.04 2.03 1.95 2qbyB1 PRO 123 HG3 -0.02 0.04 0.01 -0.04 2.03 2.03 2qbyB1 PRO 123 HD2 -0.04 0.13 0.13 -0.04 3.68 3.86 2qbyB1 PRO 123 HD3 -0.02 0.17 0.10 -0.04 3.65 3.85 2qbyB1 LYS 124 H 0.11 0.03 0.21 -0.55 8.42 8.21 2qbyB1 LYS 124 HA 0.01 0.25 0.86 -0.75 4.32 4.70 2qbyB1 LYS 124 HB2 0.18 -0.03 0.08 -0.04 1.87 2.06 2qbyB1 LYS 124 HB3 -0.21 -0.04 0.02 -0.04 1.79 1.51 2qbyB1 LYS 124 HG2 0.00 0.02 -0.05 -0.04 1.46 1.40 2qbyB1 LYS 124 HG3 0.06 0.09 -0.29 -0.04 1.46 1.28 2qbyB1 LYS 124 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.72 2qbyB1 LYS 124 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.67 2qbyB1 LYS 124 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2qbyB1 LYS 124 HE3 0.07 0.08 -0.04 -0.04 2.99 3.07 2qbyB1 HIS 125 H 0.16 0.08 0.19 -0.55 8.41 8.30 2qbyB1 HIS 125 HA 0.07 0.17 0.82 -0.75 4.63 4.93 2qbyB1 HIS 125 HB2 0.03 0.02 0.01 -0.04 3.26 3.28 2qbyB1 HIS 125 HB3 0.03 -0.00 0.07 -0.04 3.20 3.25 2qbyB1 HIS 125 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.90 2qbyB1 HIS 125 HE1 0.03 0.05 -0.06 -0.04 7.75 7.72 2qbyB1 GLY 126 H 0.11 0.18 0.06 -0.55 8.43 8.24 2qbyB1 GLY 126 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 2qbyB1 GLY 126 HA3 0.05 0.18 0.48 -0.51 4.01 4.21 2qbyB1 ILE 127 H 0.04 0.11 -0.54 -0.55 8.25 7.31 2qbyB1 ILE 127 HA -0.04 0.13 0.58 -0.75 4.18 4.11 2qbyB1 ILE 127 HB -0.12 0.06 -0.11 -0.04 1.89 1.68 2qbyB1 ILE 127 HG12 -0.18 0.05 -0.38 -0.04 1.49 0.94 2qbyB1 ILE 127 HG13 -0.17 -0.02 -0.04 -0.04 1.21 0.94 2qbyB1 ILE 127 HG23 -0.11 -0.01 -0.35 -0.04 0.93 0.42 2qbyB1 ILE 127 HD13 -0.78 0.01 -0.31 -0.04 0.88 -0.24 2qbyB1 ASN 128 H -0.04 0.18 0.11 -0.55 8.53 8.23 2qbyB1 ASN 128 HA 0.02 0.08 0.59 -0.75 4.76 4.70 2qbyB1 ASN 128 HB2 -0.01 0.11 0.13 -0.04 2.88 3.07 2qbyB1 ASN 128 HB3 -0.02 -0.03 0.16 -0.04 2.79 2.85 2qbyB1 ASN 128 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 2qbyB1 ASN 128 HD22 -0.00 0.07 0.02 -0.04 7.74 7.79 2qbyB1 LEU 129 H 0.07 0.19 0.12 -0.55 8.37 8.20 2qbyB1 LEU 129 HA 0.37 0.12 0.05 -0.75 4.35 4.14 2qbyB1 LEU 129 HB2 0.07 -0.00 0.04 -0.04 1.64 1.70 2qbyB1 LEU 129 HB3 0.10 0.03 -0.04 -0.04 1.64 1.68 2qbyB1 LEU 129 HG 0.10 0.06 0.08 -0.04 1.64 1.84 2qbyB1 LEU 129 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2qbyB1 LEU 129 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2qbyB1 GLY 130 H 0.04 0.06 -0.42 -0.55 8.43 7.57 2qbyB1 GLY 130 HA2 0.05 0.10 0.48 -0.51 4.01 4.12 2qbyB1 GLY 130 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 2qbyB1 GLU 131 H -0.04 0.43 -0.08 -0.55 8.60 8.36 2qbyB1 GLU 131 HA -0.05 0.01 0.43 -0.75 4.29 3.92 2qbyB1 GLU 131 HB2 -0.14 0.12 0.08 -0.04 2.09 2.11 2qbyB1 GLU 131 HB3 -0.14 0.05 0.16 -0.04 1.99 2.01 2qbyB1 GLU 131 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 2qbyB1 GLU 131 HG3 -0.04 -0.08 0.01 -0.04 2.34 2.19 2qbyB1 TYR 132 H 0.09 0.23 -1.09 -0.55 8.29 6.97 2qbyB1 TYR 132 HA -0.01 0.23 0.74 -0.75 4.56 4.78 2qbyB1 TYR 132 HB2 -0.01 0.24 0.07 -0.04 3.06 3.32 2qbyB1 TYR 132 HB3 -0.01 -0.01 -0.14 -0.04 2.98 2.78 2qbyB1 TYR 132 HD2 -0.01 -0.00 -0.14 -0.04 7.15 6.95 2qbyB1 TYR 132 HE2 -0.02 0.05 -0.17 -0.04 6.85 6.67 2qbyB1 ILE 133 H 0.11 0.24 0.18 -0.55 8.25 8.23 2qbyB1 ILE 133 HA 0.04 0.08 0.51 -0.75 4.18 4.06 2qbyB1 ILE 133 HB 0.03 0.11 0.27 -0.04 1.89 2.26 2qbyB1 ILE 133 HG12 0.01 0.07 -0.03 -0.04 1.49 1.51 2qbyB1 ILE 133 HG13 0.05 -0.08 0.05 -0.04 1.21 1.19 2qbyB1 ILE 133 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 2qbyB1 ILE 133 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2qbyB1 ASP 134 H 0.01 0.51 0.09 -0.55 8.40 8.46 2qbyB1 ASP 134 HA 0.00 0.08 0.46 -0.75 4.63 4.41 2qbyB1 ASP 134 HB2 -0.02 -0.08 0.02 -0.04 2.71 2.59 2qbyB1 ASP 134 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 2qbyB1 LYS 135 H 0.01 0.04 -0.80 -0.55 8.42 7.11 2qbyB1 LYS 135 HA -0.00 0.07 0.32 -0.75 4.32 3.96 2qbyB1 LYS 135 HB2 0.03 0.09 0.06 -0.04 1.87 2.02 2qbyB1 LYS 135 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 2qbyB1 LYS 135 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.25 2qbyB1 LYS 135 HG3 -0.10 0.40 0.03 -0.04 1.46 1.76 2qbyB1 LYS 135 HD2 -0.14 -0.00 0.06 -0.04 1.69 1.57 2qbyB1 LYS 135 HD3 -0.03 0.04 0.02 -0.04 1.68 1.68 2qbyB1 LYS 135 HE2 -0.07 -0.05 -0.00 -0.04 2.99 2.83 2qbyB1 LYS 135 HE3 -0.14 -0.04 0.02 -0.04 2.99 2.78 2qbyB1 ILE 136 H 0.04 0.38 -0.21 -0.55 8.25 7.91 2qbyB1 ILE 136 HA 0.03 0.08 0.33 -0.75 4.18 3.86 2qbyB1 ILE 136 HB 0.02 0.05 0.08 -0.04 1.89 2.00 2qbyB1 ILE 136 HG12 0.05 -0.05 -0.13 -0.04 1.49 1.31 2qbyB1 ILE 136 HG13 0.07 0.39 0.06 -0.04 1.21 1.68 2qbyB1 ILE 136 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 2qbyB1 ILE 136 HD13 0.02 -0.04 -0.13 -0.04 0.88 0.69 2qbyB1 LYS 137 H 0.01 0.39 -0.21 -0.55 8.42 8.06 2qbyB1 LYS 137 HA 0.01 0.05 0.36 -0.75 4.32 3.99 2qbyB1 LYS 137 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 2qbyB1 LYS 137 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2qbyB1 LYS 137 HG2 0.00 -0.04 0.08 -0.04 1.46 1.47 2qbyB1 LYS 137 HG3 0.00 0.32 0.18 -0.04 1.46 1.93 2qbyB1 LYS 137 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2qbyB1 LYS 137 HD3 -0.01 -0.14 0.08 -0.04 1.68 1.58 2qbyB1 LYS 137 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 2qbyB1 LYS 137 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2qbyB1 ASN 138 H 0.01 0.27 -0.41 -0.55 8.53 7.86 2qbyB1 ASN 138 HA 0.00 0.01 0.36 -0.75 4.76 4.38 2qbyB1 ASN 138 HB2 0.00 0.16 0.07 -0.04 2.88 3.08 2qbyB1 ASN 138 HB3 0.00 -0.04 0.06 -0.04 2.79 2.77 2qbyB1 ASN 138 HD21 -0.01 -0.11 -0.04 -0.04 7.03 6.82 2qbyB1 ASN 138 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.65 2qbyB1 GLY 139 H 0.02 0.23 -0.39 -0.55 8.43 7.74 2qbyB1 GLY 139 HA2 0.02 0.10 0.59 -0.51 4.01 4.21 2qbyB1 GLY 139 HA3 0.03 -0.01 0.20 -0.51 4.01 3.71 2qbyB1 THR 140 H 0.02 0.19 -0.36 -0.55 8.28 7.58 2qbyB1 THR 140 HA 0.02 0.25 0.74 -0.75 4.39 4.65 2qbyB1 THR 140 HB 0.03 0.13 0.02 -0.04 4.32 4.46 2qbyB1 THR 140 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 2qbyB1 ARG 141 H 0.01 0.11 -0.22 -0.55 8.46 7.81 2qbyB1 ARG 141 HA 0.00 -0.12 0.36 -0.75 4.34 3.82 2qbyB1 ARG 141 HB2 0.00 0.07 0.16 -0.04 1.90 2.09 2qbyB1 ARG 141 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 2qbyB1 ARG 141 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 2qbyB1 ARG 141 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.56 2qbyB1 ARG 141 HD2 -0.00 -0.07 0.08 -0.04 3.22 3.19 2qbyB1 ARG 141 HD3 -0.00 0.09 -0.01 -0.04 3.22 3.26 2qbyB1 ASN 142 H -0.01 -0.09 0.18 -0.55 8.53 8.06 2qbyB1 ASN 142 HA -0.01 -0.04 0.38 -0.75 4.76 4.33 2qbyB1 ASN 142 HB2 -0.01 -0.09 0.15 -0.04 2.88 2.89 2qbyB1 ASN 142 HB3 -0.02 0.02 0.06 -0.04 2.79 2.81 2qbyB1 ASN 142 HD21 -0.03 -0.01 0.06 -0.04 7.03 7.01 2qbyB1 ASN 142 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.71 2qbyB1 ILE 143 H -0.01 0.01 -0.10 -0.55 8.25 7.60 2qbyB1 ILE 143 HA 0.00 -0.02 0.54 -0.75 4.18 3.96 2qbyB1 ILE 143 HB 0.01 0.13 -0.59 -0.04 1.89 1.41 2qbyB1 ILE 143 HG12 0.01 -0.12 0.12 -0.04 1.49 1.47 2qbyB1 ILE 143 HG13 0.00 0.35 0.45 -0.04 1.21 1.97 2qbyB1 ILE 143 HG23 0.03 0.09 -0.11 -0.04 0.93 0.90 2qbyB1 ILE 143 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 2qbyB1 ARG 144 H 0.03 0.18 0.16 -0.55 8.46 8.28 2qbyB1 ARG 144 HA 0.08 0.25 0.79 -0.75 4.34 4.71 2qbyB1 ARG 144 HB2 0.11 -0.04 0.06 -0.04 1.90 1.99 2qbyB1 ARG 144 HB3 0.25 0.01 0.03 -0.04 1.80 2.05 2qbyB1 ARG 144 HG2 -0.15 0.02 -0.06 -0.04 1.67 1.44 2qbyB1 ARG 144 HG3 -0.07 -0.05 0.00 -0.04 1.67 1.51 2qbyB1 ARG 144 HD2 -0.25 -0.07 -0.08 -0.04 3.22 2.79 2qbyB1 ARG 144 HD3 -0.70 0.02 -0.03 -0.04 3.22 2.47 2qbyB1 ALA 145 H 0.24 0.36 0.32 -0.55 8.40 8.77 2qbyB1 ALA 145 HA 0.06 0.29 1.11 -0.75 4.34 5.05 2qbyB1 ALA 145 HB3 0.03 0.01 -0.07 -0.04 1.41 1.33 2qbyB1 ILE 146 H -0.05 0.63 0.39 -0.55 8.25 8.68 2qbyB1 ILE 146 HA -0.34 0.25 1.08 -0.75 4.18 4.42 2qbyB1 ILE 146 HB -0.15 -0.04 0.10 -0.04 1.89 1.76 2qbyB1 ILE 146 HG12 -0.18 0.00 -0.09 -0.04 1.49 1.18 2qbyB1 ILE 146 HG13 -0.04 -0.00 -0.30 -0.04 1.21 0.83 2qbyB1 ILE 146 HG23 -0.53 -0.02 -0.18 -0.04 0.93 0.16 2qbyB1 ILE 146 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 2qbyB1 ILE 147 H -0.42 0.70 0.45 -0.55 8.25 8.42 2qbyB1 ILE 147 HA -0.21 0.24 1.14 -0.75 4.18 4.59 2qbyB1 ILE 147 HB -0.24 0.07 0.09 -0.04 1.89 1.77 2qbyB1 ILE 147 HG12 -0.09 -0.03 -0.08 -0.04 1.49 1.25 2qbyB1 ILE 147 HG13 -0.13 0.06 -0.40 -0.04 1.21 0.70 2qbyB1 ILE 147 HG23 -0.15 -0.05 -0.27 -0.04 0.93 0.42 2qbyB1 ILE 147 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.56 2qbyB1 TYR 148 H -0.06 0.55 0.41 -0.55 8.29 8.64 2qbyB1 TYR 148 HA -0.14 0.21 1.08 -0.75 4.56 4.96 2qbyB1 TYR 148 HB2 -0.26 -0.05 0.30 -0.04 3.06 3.01 2qbyB1 TYR 148 HB3 -0.24 -0.11 0.09 -0.04 2.98 2.68 2qbyB1 TYR 148 HD2 0.28 0.02 -0.08 -0.04 7.15 7.33 2qbyB1 TYR 148 HE2 0.27 0.02 -0.11 -0.04 6.85 6.99 2qbyB1 LEU 149 H -0.11 0.56 0.33 -0.55 8.37 8.60 2qbyB1 LEU 149 HA -0.19 0.37 1.15 -0.75 4.35 4.92 2qbyB1 LEU 149 HB2 -0.11 0.03 0.22 -0.04 1.64 1.74 2qbyB1 LEU 149 HB3 -0.10 -0.13 0.14 -0.04 1.64 1.52 2qbyB1 LEU 149 HG -0.12 0.03 -0.35 -0.04 1.64 1.15 2qbyB1 LEU 149 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.72 2qbyB1 LEU 149 HD23 -0.10 0.05 -0.01 -0.04 0.89 0.79 2qbyB1 ASP 150 H -0.34 0.38 0.13 -0.55 8.40 8.01 2qbyB1 ASP 150 HA -0.06 0.05 0.50 -0.75 4.63 4.36 2qbyB1 ASP 150 HB2 -0.12 0.06 0.10 -0.04 2.71 2.70 2qbyB1 ASP 150 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.69 2qbyB1 GLU 151 H -0.03 0.90 0.53 -0.55 8.60 9.46 2qbyB1 GLU 151 HA -0.02 -0.13 0.56 -0.75 4.29 3.94 2qbyB1 GLU 151 HB2 -0.03 0.16 -0.14 -0.04 2.09 2.04 2qbyB1 GLU 151 HB3 -0.03 -0.04 0.31 -0.04 1.99 2.19 2qbyB1 GLU 151 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 2qbyB1 GLU 151 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2qbyB1 VAL 152 H -0.04 0.44 -0.02 -0.55 8.24 8.07 2qbyB1 VAL 152 HA -0.04 0.02 0.35 -0.75 4.13 3.70 2qbyB1 VAL 152 HB -0.06 0.15 0.11 -0.04 2.12 2.28 2qbyB1 VAL 152 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.70 2qbyB1 VAL 152 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 2qbyB1 ASP 153 H -0.01 -0.10 -0.81 -0.55 8.40 6.93 2qbyB1 ASP 153 HA 0.03 0.16 0.45 -0.75 4.63 4.52 2qbyB1 ASP 153 HB2 0.06 0.11 0.12 -0.04 2.71 2.96 2qbyB1 ASP 153 HB3 0.04 -0.08 0.14 -0.04 2.70 2.75 2qbyB1 THR 154 H -0.03 0.52 -0.10 -0.55 8.28 8.12 2qbyB1 THR 154 HA -0.06 0.13 0.66 -0.75 4.39 4.37 2qbyB1 THR 154 HB -0.05 0.10 -0.03 -0.04 4.32 4.30 2qbyB1 THR 154 HG23 -0.06 -0.00 0.03 -0.04 1.22 1.15 2qbyB1 LEU 155 H -0.04 0.03 -0.05 -0.55 8.37 7.77 2qbyB1 LEU 155 HA -0.04 0.31 0.38 -0.75 4.35 4.25 2qbyB1 LEU 155 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 2qbyB1 LEU 155 HB3 -0.03 0.03 0.12 -0.04 1.64 1.71 2qbyB1 LEU 155 HG -0.02 -0.02 -0.29 -0.04 1.64 1.27 2qbyB1 LEU 155 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 2qbyB1 LEU 155 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 2qbyB1 VAL 156 H -0.02 0.35 -0.39 -0.55 8.24 7.63 2qbyB1 VAL 156 HA -0.00 -0.13 0.24 -0.75 4.13 3.49 2qbyB1 VAL 156 HB 0.03 0.01 0.04 -0.04 2.12 2.16 2qbyB1 VAL 156 HG13 0.08 0.01 -0.31 -0.04 0.97 0.71 2qbyB1 VAL 156 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 2qbyB1 LYS 157 H -0.05 0.31 -0.26 -0.55 8.42 7.86 2qbyB1 LYS 157 HA -0.12 0.04 0.45 -0.75 4.32 3.93 2qbyB1 LYS 157 HB2 -0.11 0.10 0.15 -0.04 1.87 1.97 2qbyB1 LYS 157 HB3 -0.17 -0.07 0.15 -0.04 1.79 1.66 2qbyB1 LYS 157 HG2 -0.40 -0.08 0.04 -0.04 1.46 0.98 2qbyB1 LYS 157 HG3 -0.13 0.52 0.23 -0.04 1.46 2.04 2qbyB1 LYS 157 HD2 -0.17 -0.00 0.04 -0.04 1.69 1.51 2qbyB1 LYS 157 HD3 -0.34 -0.02 0.03 -0.04 1.68 1.30 2qbyB1 LYS 157 HE2 -0.37 -0.05 -0.02 -0.04 2.99 2.50 2qbyB1 LYS 157 HE3 -0.09 -0.07 -0.02 -0.04 2.99 2.77 2qbyB1 ARG 158 H -0.04 0.29 -0.65 -0.55 8.46 7.51 2qbyB1 ARG 158 HA -0.04 0.11 0.84 -0.75 4.34 4.49 2qbyB1 ARG 158 HB2 -0.03 0.17 0.07 -0.04 1.90 2.07 2qbyB1 ARG 158 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.67 2qbyB1 ARG 158 HG2 -0.03 -0.06 -0.03 -0.04 1.67 1.52 2qbyB1 ARG 158 HG3 -0.05 0.01 -0.22 -0.04 1.67 1.37 2qbyB1 ARG 158 HD2 -0.03 0.26 -0.26 -0.04 3.22 3.15 2qbyB1 ARG 158 HD3 -0.02 -0.11 -0.20 -0.04 3.22 2.85 2qbyB1 ARG 159 H -0.02 0.12 0.15 -0.55 8.46 8.16 2qbyB1 ARG 159 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2qbyB1 ARG 159 HB2 -0.01 -0.01 0.20 -0.04 1.90 2.04 2qbyB1 ARG 159 HB3 -0.00 0.01 0.02 -0.04 1.80 1.78 2qbyB1 ARG 159 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.70 2qbyB1 ARG 159 HG3 -0.01 0.04 0.09 -0.04 1.67 1.75 2qbyB1 ARG 159 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 2qbyB1 ARG 159 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2qbyB1 GLY 160 H -0.00 0.13 0.27 -0.55 8.43 8.28 2qbyB1 GLY 160 HA2 0.00 -0.06 0.38 -0.51 4.01 3.82 2qbyB1 GLY 160 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 2qbyB1 GLY 161 H -0.01 0.61 0.01 -0.55 8.43 8.50 2qbyB1 GLY 161 HA2 -0.01 0.02 0.45 -0.51 4.01 3.95 2qbyB1 GLY 161 HA3 -0.01 0.54 0.28 -0.51 4.01 4.31 2qbyB1 ASP 162 H 0.01 0.22 0.08 -0.55 8.40 8.16 2qbyB1 ASP 162 HA 0.02 0.15 0.75 -0.75 4.63 4.79 2qbyB1 ASP 162 HB2 0.02 -0.04 0.12 -0.04 2.71 2.76 2qbyB1 ASP 162 HB3 0.02 0.14 0.14 -0.04 2.70 2.96 2qbyB1 ILE 163 H 0.01 0.02 -0.30 -0.55 8.25 7.43 2qbyB1 ILE 163 HA 0.05 0.08 0.40 -0.75 4.18 3.95 2qbyB1 ILE 163 HB 0.02 0.08 0.04 -0.04 1.89 1.99 2qbyB1 ILE 163 HG12 -0.02 0.04 0.01 -0.04 1.49 1.48 2qbyB1 ILE 163 HG13 0.00 -0.16 0.07 -0.04 1.21 1.08 2qbyB1 ILE 163 HG23 0.02 0.02 0.05 -0.04 0.93 0.99 2qbyB1 ILE 163 HD13 -0.00 0.01 0.06 -0.04 0.88 0.91 2qbyB1 VAL 164 H 0.02 0.10 -0.74 -0.55 8.24 7.07 2qbyB1 VAL 164 HA 0.03 0.14 0.73 -0.75 4.13 4.28 2qbyB1 VAL 164 HB -0.01 0.15 0.16 -0.04 2.12 2.39 2qbyB1 VAL 164 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 2qbyB1 VAL 164 HG23 -0.00 0.07 0.02 -0.04 0.95 1.00 2qbyB1 LEU 165 H 0.01 0.37 -0.03 -0.55 8.37 8.18 2qbyB1 LEU 165 HA -0.02 0.02 0.30 -0.75 4.35 3.90 2qbyB1 LEU 165 HB2 0.03 0.03 0.17 -0.04 1.64 1.83 2qbyB1 LEU 165 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 2qbyB1 LEU 165 HG -0.01 0.20 0.15 -0.04 1.64 1.94 2qbyB1 LEU 165 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2qbyB1 LEU 165 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2qbyB1 TYR 166 H 0.14 0.51 -0.30 -0.55 8.29 8.10 2qbyB1 TYR 166 HA -0.02 0.08 0.26 -0.75 4.56 4.13 2qbyB1 TYR 166 HB2 -0.01 -0.09 -0.02 -0.04 3.06 2.90 2qbyB1 TYR 166 HB3 -0.01 0.01 -0.06 -0.04 2.98 2.89 2qbyB1 TYR 166 HD2 -0.00 0.03 -0.24 -0.04 7.15 6.89 2qbyB1 TYR 166 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.77 2qbyB1 GLN 167 H 0.06 0.29 -0.48 -0.55 8.47 7.80 2qbyB1 GLN 167 HA -0.18 0.11 0.37 -0.75 4.36 3.90 2qbyB1 GLN 167 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 2qbyB1 GLN 167 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 2qbyB1 GLN 167 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 2qbyB1 GLN 167 HG3 0.01 0.01 0.01 -0.04 2.39 2.39 2qbyB1 GLN 167 HE21 0.03 -0.07 0.00 -0.04 6.97 6.89 2qbyB1 GLN 167 HE22 0.03 0.04 0.00 -0.04 7.69 7.72 2qbyB1 LEU 168 H -0.05 0.25 -0.51 -0.55 8.37 7.51 2qbyB1 LEU 168 HA -0.06 0.07 0.60 -0.75 4.35 4.21 2qbyB1 LEU 168 HB2 -0.06 0.04 0.21 -0.04 1.64 1.79 2qbyB1 LEU 168 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 2qbyB1 LEU 168 HG -0.03 0.08 -0.25 -0.04 1.64 1.40 2qbyB1 LEU 168 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.67 2qbyB1 LEU 168 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2qbyB1 LEU 169 H -0.08 0.28 0.11 -0.55 8.37 8.13 2qbyB1 LEU 169 HA -0.10 0.03 0.40 -0.75 4.35 3.92 2qbyB1 LEU 169 HB2 -0.08 -0.03 0.08 -0.04 1.64 1.56 2qbyB1 LEU 169 HB3 -0.06 0.12 0.02 -0.04 1.64 1.67 2qbyB1 LEU 169 HG -0.06 -0.03 0.04 -0.04 1.64 1.56 2qbyB1 LEU 169 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2qbyB1 LEU 169 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.76 2qbyB1 ARG 170 H -0.25 0.31 -0.30 -0.55 8.46 7.66 2qbyB1 ARG 170 HA -0.12 0.20 0.63 -0.75 4.34 4.30 2qbyB1 ARG 170 HB2 -0.63 0.11 0.12 -0.04 1.90 1.47 2qbyB1 ARG 170 HB3 -0.33 -0.08 0.21 -0.04 1.80 1.55 2qbyB1 ARG 170 HG2 -0.08 0.06 0.01 -0.04 1.67 1.62 2qbyB1 ARG 170 HG3 -0.09 0.01 -0.01 -0.04 1.67 1.54 2qbyB1 ARG 170 HD2 -0.09 -0.06 0.01 -0.04 3.22 3.04 2qbyB1 ARG 170 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 2qbyB1 SER 171 H -0.10 0.54 -0.49 -0.55 8.46 7.86 2qbyB1 SER 171 HA -0.08 0.10 0.88 -0.75 4.49 4.63 2qbyB1 SER 171 HB2 -0.05 -0.20 0.18 -0.04 3.95 3.85 2qbyB1 SER 171 HB3 -0.08 0.55 0.12 -0.04 3.93 4.49 2qbyB1 ASP 172 H -0.03 0.01 0.10 -0.55 8.40 7.94 2qbyB1 ASP 172 HA -0.02 0.15 0.38 -0.75 4.63 4.39 2qbyB1 ASP 172 HB2 -0.01 -0.10 0.19 -0.04 2.71 2.75 2qbyB1 ASP 172 HB3 -0.01 0.02 0.04 -0.04 2.70 2.70 2qbyB1 ALA 173 H -0.01 -0.01 0.06 -0.55 8.40 7.90 2qbyB1 ALA 173 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 2qbyB1 ALA 173 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2qbyB1 ASN 174 H 0.01 0.01 0.22 -0.55 8.53 8.21 2qbyB1 ASN 174 HA 0.06 0.08 0.39 -0.75 4.76 4.54 2qbyB1 ASN 174 HB2 -0.06 -0.00 0.07 -0.04 2.88 2.84 2qbyB1 ASN 174 HB3 -0.03 0.02 0.20 -0.04 2.79 2.94 2qbyB1 ASN 174 HD21 -0.02 0.05 0.04 -0.04 7.03 7.06 2qbyB1 ASN 174 HD22 0.01 -0.18 0.10 -0.04 7.74 7.63 2qbyB1 ILE 175 H 0.07 0.24 0.26 -0.55 8.25 8.27 2qbyB1 ILE 175 HA 0.12 0.23 1.10 -0.75 4.18 4.88 2qbyB1 ILE 175 HB -0.03 0.09 0.03 -0.04 1.89 1.94 2qbyB1 ILE 175 HG12 0.02 0.04 -0.02 -0.04 1.49 1.49 2qbyB1 ILE 175 HG13 0.04 0.08 -0.53 -0.04 1.21 0.76 2qbyB1 ILE 175 HG23 -0.12 -0.05 -0.31 -0.04 0.93 0.40 2qbyB1 ILE 175 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.59 2qbyB1 SER 176 H -0.48 0.45 0.33 -0.55 8.46 8.21 2qbyB1 SER 176 HA -0.52 0.14 0.97 -0.75 4.49 4.32 2qbyB1 SER 176 HB2 -1.29 -0.01 0.19 -0.04 3.95 2.79 2qbyB1 SER 176 HB3 -1.85 0.06 0.09 -0.04 3.93 2.19 2qbyB1 VAL 177 H -0.45 0.35 0.36 -0.55 8.24 7.95 2qbyB1 VAL 177 HA -0.34 0.14 1.06 -0.75 4.13 4.24 2qbyB1 VAL 177 HB -0.19 -0.02 0.13 -0.04 2.12 2.00 2qbyB1 VAL 177 HG13 -0.15 -0.05 -0.23 -0.04 0.97 0.49 2qbyB1 VAL 177 HG23 -0.17 0.03 -0.21 -0.04 0.95 0.57 2qbyB1 ILE 178 H -0.29 0.88 0.40 -0.55 8.25 8.69 2qbyB1 ILE 178 HA -0.22 0.17 1.13 -0.75 4.18 4.51 2qbyB1 ILE 178 HB -0.12 0.20 0.23 -0.04 1.89 2.16 2qbyB1 ILE 178 HG12 -0.24 -0.04 0.04 -0.04 1.49 1.21 2qbyB1 ILE 178 HG13 -0.02 0.11 -0.15 -0.04 1.21 1.10 2qbyB1 ILE 178 HG23 -0.14 -0.09 -0.10 -0.04 0.93 0.56 2qbyB1 ILE 178 HD13 0.29 -0.01 -0.07 -0.04 0.88 1.04 2qbyB1 MET 179 H -0.22 0.85 0.35 -0.55 8.47 8.90 2qbyB1 MET 179 HA -0.12 0.08 1.09 -0.75 4.52 4.82 2qbyB1 MET 179 HB2 -0.08 0.15 0.21 -0.04 2.15 2.38 2qbyB1 MET 179 HB3 -0.06 -0.09 -0.00 -0.04 2.03 1.84 2qbyB1 MET 179 HG2 -0.07 -0.04 -0.04 -0.04 2.63 2.44 2qbyB1 MET 179 HG3 -0.11 -0.01 -0.43 -0.04 2.56 1.96 2qbyB1 MET 179 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 2qbyB1 ILE 180 H -0.08 0.26 0.03 -0.55 8.25 7.91 2qbyB1 ILE 180 HA 0.06 0.29 1.05 -0.75 4.18 4.82 2qbyB1 ILE 180 HB 0.01 -0.20 0.19 -0.04 1.89 1.84 2qbyB1 ILE 180 HG12 0.12 0.09 -0.13 -0.04 1.49 1.53 2qbyB1 ILE 180 HG13 -0.08 -0.07 -0.20 -0.04 1.21 0.83 2qbyB1 ILE 180 HG23 0.09 0.03 -0.12 -0.04 0.93 0.88 2qbyB1 ILE 180 HD13 0.12 -0.00 -0.07 -0.04 0.88 0.88 2qbyB1 SER 181 H 0.04 0.46 0.12 -0.55 8.46 8.53 2qbyB1 SER 181 HA -0.00 -0.16 0.93 -0.75 4.49 4.50 2qbyB1 SER 181 HB2 0.02 -0.13 0.06 -0.04 3.95 3.87 2qbyB1 SER 181 HB3 0.02 0.07 -0.04 -0.04 3.93 3.94 2qbyB1 ASN 182 H 0.00 -0.03 0.22 -0.55 8.53 8.18 2qbyB1 ASN 182 HA -0.01 0.31 0.95 -0.75 4.76 5.26 2qbyB1 ASN 182 HB2 -0.01 -0.05 0.16 -0.04 2.88 2.94 2qbyB1 ASN 182 HB3 -0.01 0.07 0.05 -0.04 2.79 2.85 2qbyB1 ASN 182 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.89 2qbyB1 ASN 182 HD22 -0.01 -0.13 -0.06 -0.04 7.74 7.50 2qbyB1 ASP 183 H 0.03 -0.05 0.10 -0.55 8.40 7.93 2qbyB1 ASP 183 HA 0.04 0.16 0.76 -0.75 4.63 4.84 2qbyB1 ASP 183 HB2 0.06 0.07 0.07 -0.04 2.71 2.87 2qbyB1 ASP 183 HB3 0.13 -0.03 0.10 -0.04 2.70 2.85 2qbyB1 ILE 184 H 0.02 0.21 0.13 -0.55 8.25 8.07 2qbyB1 ILE 184 HA 0.02 0.10 0.30 -0.75 4.18 3.84 2qbyB1 ILE 184 HB 0.00 0.00 0.11 -0.04 1.89 1.97 2qbyB1 ILE 184 HG12 0.02 -0.09 -0.09 -0.04 1.49 1.29 2qbyB1 ILE 184 HG13 0.02 0.09 -0.01 -0.04 1.21 1.27 2qbyB1 ILE 184 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2qbyB1 ILE 184 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 2qbyB1 ASN 185 H -0.02 0.13 -0.04 -0.55 8.53 8.06 2qbyB1 ASN 185 HA -0.12 0.13 0.42 -0.75 4.76 4.43 2qbyB1 ASN 185 HB2 -0.12 0.02 0.04 -0.04 2.88 2.78 2qbyB1 ASN 185 HB3 -0.30 0.01 0.17 -0.04 2.79 2.63 2qbyB1 ASN 185 HD21 -0.01 0.07 0.02 -0.04 7.03 7.06 2qbyB1 ASN 185 HD22 -0.01 -0.07 0.06 -0.04 7.74 7.68 2qbyB1 VAL 186 H -0.06 0.40 -1.25 -0.55 8.24 6.79 2qbyB1 VAL 186 HA -0.04 0.02 -0.00 -0.75 4.13 3.36 2qbyB1 VAL 186 HB 0.06 0.40 0.06 -0.04 2.12 2.59 2qbyB1 VAL 186 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 2qbyB1 VAL 186 HG23 0.14 -0.03 0.00 -0.04 0.95 1.02 2qbyB1 ARG 187 H -0.15 0.08 -0.80 -0.55 8.46 7.04 2qbyB1 ARG 187 HA -0.04 0.15 0.66 -0.75 4.34 4.35 2qbyB1 ARG 187 HB2 -0.08 -0.03 0.04 -0.04 1.90 1.79 2qbyB1 ARG 187 HB3 -0.04 0.07 -0.02 -0.04 1.80 1.76 2qbyB1 ARG 187 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 2qbyB1 ARG 187 HG3 -0.03 -0.05 -0.07 -0.04 1.67 1.49 2qbyB1 ARG 187 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2qbyB1 ARG 187 HD3 -0.01 0.07 -0.03 -0.04 3.22 3.21 2qbyB1 ASP 188 H -0.28 0.34 0.08 -0.55 8.40 7.99 2qbyB1 ASP 188 HA -0.08 0.10 0.36 -0.75 4.63 4.25 2qbyB1 ASP 188 HB2 -0.37 0.03 0.02 -0.04 2.71 2.34 2qbyB1 ASP 188 HB3 -0.10 0.01 0.11 -0.04 2.70 2.68 2qbyB1 TYR 189 H -0.29 0.05 -0.86 -0.55 8.29 6.64 2qbyB1 TYR 189 HA -0.01 0.14 0.63 -0.75 4.56 4.56 2qbyB1 TYR 189 HB2 -0.01 0.09 -0.13 -0.04 3.06 2.97 2qbyB1 TYR 189 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.91 2qbyB1 TYR 189 HD2 -0.01 0.04 -0.18 -0.04 7.15 6.96 2qbyB1 TYR 189 HE2 -0.01 -0.05 -0.16 -0.04 6.85 6.58 2qbyB1 MET 190 H 0.01 0.78 -0.31 -0.55 8.47 8.41 2qbyB1 MET 190 HA 0.04 0.01 0.80 -0.75 4.52 4.62 2qbyB1 MET 190 HB2 0.00 0.13 0.22 -0.04 2.15 2.46 2qbyB1 MET 190 HB3 0.02 -0.05 -0.03 -0.04 2.03 1.92 2qbyB1 MET 190 HG2 0.04 -0.09 -0.07 -0.04 2.63 2.47 2qbyB1 MET 190 HG3 0.05 0.30 0.01 -0.04 2.56 2.87 2qbyB1 MET 190 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.94 2qbyB1 GLU 191 H 0.01 -0.00 0.14 -0.55 8.60 8.20 2qbyB1 GLU 191 HA -0.01 0.19 0.35 -0.75 4.29 4.06 2qbyB1 GLU 191 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.13 2qbyB1 GLU 191 HB3 -0.06 -0.17 -0.04 -0.04 1.99 1.68 2qbyB1 GLU 191 HG2 -0.06 -0.03 0.07 -0.04 2.34 2.28 2qbyB1 GLU 191 HG3 -0.03 0.10 0.07 -0.04 2.34 2.44 2qbyB1 PRO 192 HA -0.02 0.12 0.39 -0.51 4.44 4.43 2qbyB1 PRO 192 HB2 -0.05 -0.04 0.08 -0.04 2.28 2.23 2qbyB1 PRO 192 HB3 -0.02 0.09 0.06 -0.04 2.02 2.10 2qbyB1 PRO 192 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 2qbyB1 PRO 192 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2qbyB1 PRO 192 HD2 -0.04 0.04 0.20 -0.04 3.68 3.85 2qbyB1 PRO 192 HD3 -0.02 0.22 0.19 -0.04 3.65 4.00 2qbyB1 ARG 193 H -0.11 0.11 -0.11 -0.55 8.46 7.80 2qbyB1 ARG 193 HA -0.13 0.10 0.33 -0.75 4.34 3.89 2qbyB1 ARG 193 HB2 -0.31 -0.17 0.00 -0.04 1.90 1.38 2qbyB1 ARG 193 HB3 -1.02 0.10 -0.07 -0.04 1.80 0.78 2qbyB1 ARG 193 HG2 -0.38 0.08 0.02 -0.04 1.67 1.35 2qbyB1 ARG 193 HG3 -0.22 -0.05 0.05 -0.04 1.67 1.41 2qbyB1 ARG 193 HD2 -0.29 -0.07 -0.02 -0.04 3.22 2.80 2qbyB1 ARG 193 HD3 -0.86 0.06 -0.04 -0.04 3.22 2.33 2qbyB1 VAL 194 H -0.05 -0.00 -0.37 -0.55 8.24 7.26 2qbyB1 VAL 194 HA 0.19 0.05 0.12 -0.75 4.13 3.73 2qbyB1 VAL 194 HB 0.03 0.08 -0.03 -0.04 2.12 2.15 2qbyB1 VAL 194 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 2qbyB1 VAL 194 HG23 0.01 -0.05 -0.03 -0.04 0.95 0.85 2qbyB1 LEU 195 H 0.01 0.48 -0.14 -0.55 8.37 8.18 2qbyB1 LEU 195 HA 0.02 -0.02 0.31 -0.75 4.35 3.90 2qbyB1 LEU 195 HB2 0.00 0.11 -0.03 -0.04 1.64 1.69 2qbyB1 LEU 195 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 2qbyB1 LEU 195 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 2qbyB1 LEU 195 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2qbyB1 LEU 195 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2qbyB1 SER 196 H 0.02 0.79 -0.11 -0.55 8.46 8.61 2qbyB1 SER 196 HA 0.02 -0.03 0.44 -0.75 4.49 4.17 2qbyB1 SER 196 HB2 0.01 -0.13 0.05 -0.04 3.95 3.84 2qbyB1 SER 196 HB3 0.02 0.21 0.12 -0.04 3.93 4.24 2qbyB1 SER 197 H 0.09 0.56 -0.04 -0.55 8.46 8.53 2qbyB1 SER 197 HA 0.05 0.05 0.40 -0.75 4.49 4.24 2qbyB1 SER 197 HB2 0.05 -0.02 0.11 -0.04 3.95 4.05 2qbyB1 SER 197 HB3 0.21 -0.05 0.08 -0.04 3.93 4.13 2qbyB1 LEU 198 H 0.04 0.36 -1.00 -0.55 8.37 7.23 2qbyB1 LEU 198 HA 0.02 -0.02 0.71 -0.75 4.35 4.30 2qbyB1 LEU 198 HB2 0.03 0.10 0.01 -0.04 1.64 1.74 2qbyB1 LEU 198 HB3 0.03 0.18 0.10 -0.04 1.64 1.90 2qbyB1 LEU 198 HG 0.02 0.20 -0.14 -0.04 1.64 1.69 2qbyB1 LEU 198 HD13 -0.01 -0.06 -0.11 -0.04 0.93 0.71 2qbyB1 LEU 198 HD23 0.02 -0.06 -0.11 -0.04 0.89 0.69 2qbyB1 GLY 199 H 0.02 -0.05 0.05 -0.55 8.43 7.89 2qbyB1 GLY 199 HA2 0.05 0.09 0.68 -0.51 4.01 4.32 2qbyB1 GLY 199 HA3 0.06 0.42 0.60 -0.51 4.01 4.58 2qbyB1 PRO 200 HA 0.05 0.06 0.47 -0.51 4.44 4.51 2qbyB1 PRO 200 HB2 0.08 -0.04 0.01 -0.04 2.28 2.29 2qbyB1 PRO 200 HB3 0.05 0.01 0.11 -0.04 2.02 2.14 2qbyB1 PRO 200 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 2qbyB1 PRO 200 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 2qbyB1 PRO 200 HD2 0.10 0.10 0.28 -0.04 3.68 4.13 2qbyB1 PRO 200 HD3 0.07 0.12 0.33 -0.04 3.65 4.14 2qbyB1 SER 201 H 0.06 0.16 0.23 -0.55 8.46 8.36 2qbyB1 SER 201 HA 0.14 -0.00 0.90 -0.75 4.49 4.77 2qbyB1 SER 201 HB2 0.07 -0.06 0.06 -0.04 3.95 3.98 2qbyB1 SER 201 HB3 0.09 0.03 0.13 -0.04 3.93 4.13 2qbyB1 VAL 202 H 0.31 0.48 0.20 -0.55 8.24 8.68 2qbyB1 VAL 202 HA 0.07 0.17 0.89 -0.75 4.13 4.50 2qbyB1 VAL 202 HB 0.08 -0.08 0.07 -0.04 2.12 2.15 2qbyB1 VAL 202 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.75 2qbyB1 VAL 202 HG23 0.44 0.02 -0.17 -0.04 0.95 1.20 2qbyB1 ILE 203 H 0.01 0.20 0.15 -0.55 8.25 8.06 2qbyB1 ILE 203 HA 0.20 0.23 0.71 -0.75 4.18 4.57 2qbyB1 ILE 203 HB 0.02 0.00 0.12 -0.04 1.89 1.99 2qbyB1 ILE 203 HG12 0.07 -0.02 -0.11 -0.04 1.49 1.38 2qbyB1 ILE 203 HG13 0.08 -0.08 -0.28 -0.04 1.21 0.89 2qbyB1 ILE 203 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.66 2qbyB1 ILE 203 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 2qbyB1 PHE 204 H 0.46 0.70 0.36 -0.55 8.34 9.30 2qbyB1 PHE 204 HA -0.09 0.11 0.78 -0.75 4.62 4.66 2qbyB1 PHE 204 HB2 -0.02 -0.09 0.23 -0.04 3.15 3.24 2qbyB1 PHE 204 HB3 -0.06 0.14 0.03 -0.04 3.06 3.14 2qbyB1 PHE 204 HD2 -0.05 0.21 0.00 -0.04 7.28 7.40 2qbyB1 PHE 204 HE2 -0.40 0.03 -0.10 -0.04 7.38 6.87 2qbyB1 PHE 204 HZ -0.73 -0.01 -0.06 -0.04 7.32 6.48 2qbyB1 LYS 205 H -0.07 0.22 0.18 -0.55 8.42 8.20 2qbyB1 LYS 205 HA -0.01 0.03 0.44 -0.75 4.32 4.03 2qbyB1 LYS 205 HB2 -0.09 -0.03 0.17 -0.04 1.87 1.88 2qbyB1 LYS 205 HB3 -0.07 0.11 0.03 -0.04 1.79 1.82 2qbyB1 LYS 205 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 2qbyB1 LYS 205 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 2qbyB1 LYS 205 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 2qbyB1 LYS 205 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 2qbyB1 LYS 205 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2qbyB1 LYS 205 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2qbyB1 PRO 206 HA 0.04 -0.02 0.41 -0.51 4.44 4.36 2qbyB1 PRO 206 HB2 0.03 0.12 0.02 -0.04 2.28 2.41 2qbyB1 PRO 206 HB3 0.07 -0.10 0.20 -0.04 2.02 2.15 2qbyB1 PRO 206 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 2qbyB1 PRO 206 HG3 0.03 -0.03 0.16 -0.04 2.03 2.15 2qbyB1 PRO 206 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 2qbyB1 PRO 206 HD3 0.01 0.11 0.28 -0.04 3.65 4.01 2qbyB1 TYR 207 H 0.38 0.02 0.11 -0.55 8.29 8.25 2qbyB1 TYR 207 HA -0.12 0.09 0.53 -0.75 4.56 4.31 2qbyB1 TYR 207 HB2 -0.04 0.03 0.00 -0.04 3.06 3.02 2qbyB1 TYR 207 HB3 -0.14 -0.08 0.05 -0.04 2.98 2.77 2qbyB1 TYR 207 HD2 -0.09 -0.09 -0.02 -0.04 7.15 6.91 2qbyB1 TYR 207 HE2 0.16 0.01 -0.04 -0.04 6.85 6.94 2qbyB1 ASP 208 H -0.08 0.03 0.19 -0.55 8.40 7.99 2qbyB1 ASP 208 HA 0.01 0.34 0.87 -0.75 4.63 5.09 2qbyB1 ASP 208 HB2 -0.02 -0.08 0.20 -0.04 2.71 2.77 2qbyB1 ASP 208 HB3 -0.03 0.16 0.10 -0.04 2.70 2.88 2qbyB1 ALA 209 H 0.00 0.22 0.12 -0.55 8.40 8.20 2qbyB1 ALA 209 HA 0.00 0.18 0.25 -0.75 4.34 4.02 2qbyB1 ALA 209 HB3 0.01 0.05 0.01 -0.04 1.41 1.43 2qbyB1 GLU 210 H 0.01 0.10 -0.12 -0.55 8.60 8.04 2qbyB1 GLU 210 HA 0.07 0.12 0.37 -0.75 4.29 4.09 2qbyB1 GLU 210 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 2qbyB1 GLU 210 HB3 0.07 0.06 -0.09 -0.04 1.99 1.99 2qbyB1 GLU 210 HG2 0.06 0.04 0.01 -0.04 2.34 2.40 2qbyB1 GLU 210 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 2qbyB1 GLN 211 H -0.09 0.04 -0.25 -0.55 8.47 7.62 2qbyB1 GLN 211 HA -0.19 0.08 0.40 -0.75 4.36 3.89 2qbyB1 GLN 211 HB2 -0.22 -0.04 0.18 -0.04 2.15 2.02 2qbyB1 GLN 211 HB3 -0.48 0.08 -0.01 -0.04 2.02 1.56 2qbyB1 GLN 211 HG2 -3.54 0.04 0.03 -0.04 2.40 -1.11 2qbyB1 GLN 211 HG3 -0.54 -0.05 0.04 -0.04 2.39 1.80 2qbyB1 GLN 211 HE21 -0.20 0.11 0.05 -0.04 6.97 6.88 2qbyB1 GLN 211 HE22 -0.31 -0.04 0.05 -0.04 7.69 7.34 2qbyB1 LEU 212 H 0.00 0.58 -0.10 -0.55 8.37 8.31 2qbyB1 LEU 212 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 2qbyB1 LEU 212 HB2 0.00 0.13 0.14 -0.04 1.64 1.87 2qbyB1 LEU 212 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 2qbyB1 LEU 212 HG 0.03 0.11 -0.08 -0.04 1.64 1.65 2qbyB1 LEU 212 HD13 -0.01 0.07 0.01 -0.04 0.93 0.96 2qbyB1 LEU 212 HD23 -0.18 -0.02 -0.04 -0.04 0.89 0.62 2qbyB1 LYS 213 H 0.07 0.54 -0.20 -0.55 8.42 8.28 2qbyB1 LYS 213 HA 0.06 0.02 0.25 -0.75 4.32 3.90 2qbyB1 LYS 213 HB2 0.07 0.02 0.03 -0.04 1.87 1.95 2qbyB1 LYS 213 HB3 0.11 0.08 0.09 -0.04 1.79 2.03 2qbyB1 LYS 213 HG2 0.11 0.02 -0.26 -0.04 1.46 1.29 2qbyB1 LYS 213 HG3 0.08 -0.09 -0.20 -0.04 1.46 1.20 2qbyB1 LYS 213 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 2qbyB1 LYS 213 HD3 0.09 0.01 -0.05 -0.04 1.68 1.69 2qbyB1 LYS 213 HE2 0.10 0.03 -0.07 -0.04 2.99 3.00 2qbyB1 LYS 213 HE3 0.08 -0.01 -0.03 -0.04 2.99 3.00 2qbyB1 PHE 214 H 0.31 0.42 -0.29 -0.55 8.34 8.22 2qbyB1 PHE 214 HA 0.10 0.07 0.56 -0.75 4.62 4.59 2qbyB1 PHE 214 HB2 0.18 0.00 0.08 -0.04 3.15 3.38 2qbyB1 PHE 214 HB3 0.34 0.11 0.17 -0.04 3.06 3.65 2qbyB1 PHE 214 HD2 0.19 0.01 -0.07 -0.04 7.28 7.37 2qbyB1 PHE 214 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.25 2qbyB1 PHE 214 HZ -0.06 0.02 -0.05 -0.04 7.32 7.19 2qbyB1 ILE 215 H 0.35 0.59 0.04 -0.55 8.25 8.68 2qbyB1 ILE 215 HA 0.11 0.01 0.39 -0.75 4.18 3.93 2qbyB1 ILE 215 HB 0.07 0.05 0.20 -0.04 1.89 2.17 2qbyB1 ILE 215 HG12 0.49 -0.04 0.05 -0.04 1.49 1.95 2qbyB1 ILE 215 HG13 0.33 0.32 0.03 -0.04 1.21 1.86 2qbyB1 ILE 215 HG23 0.22 -0.02 -0.10 -0.04 0.93 0.98 2qbyB1 ILE 215 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2qbyB1 LEU 216 H 0.04 0.75 -0.02 -0.55 8.37 8.60 2qbyB1 LEU 216 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 2qbyB1 LEU 216 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 2qbyB1 LEU 216 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.50 2qbyB1 LEU 216 HG -0.06 -0.02 0.01 -0.04 1.64 1.52 2qbyB1 LEU 216 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2qbyB1 LEU 216 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 2qbyB1 SER 217 H -0.03 0.41 -0.43 -0.55 8.46 7.85 2qbyB1 SER 217 HA -0.11 -0.04 0.30 -0.75 4.49 3.89 2qbyB1 SER 217 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2qbyB1 SER 217 HB3 -0.13 0.13 0.18 -0.04 3.93 4.07 2qbyB1 LYS 218 H -0.18 0.47 -0.40 -0.55 8.42 7.76 2qbyB1 LYS 218 HA -0.25 0.08 0.69 -0.75 4.32 4.09 2qbyB1 LYS 218 HB2 -0.14 0.22 0.27 -0.04 1.87 2.18 2qbyB1 LYS 218 HB3 -0.22 -0.06 0.01 -0.04 1.79 1.47 2qbyB1 LYS 218 HG2 -0.87 0.04 -0.03 -0.04 1.46 0.56 2qbyB1 LYS 218 HG3 -0.40 -0.06 0.01 -0.04 1.46 0.96 2qbyB1 LYS 218 HD2 -0.07 -0.01 0.05 -0.04 1.69 1.62 2qbyB1 LYS 218 HD3 -0.30 0.04 0.04 -0.04 1.68 1.41 2qbyB1 LYS 218 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.77 2qbyB1 LYS 218 HE3 -0.13 -0.04 -0.02 -0.04 2.99 2.76 2qbyB1 TYR 219 H 0.19 0.47 0.12 -0.55 8.29 8.52 2qbyB1 TYR 219 HA 0.24 -0.02 0.46 -0.75 4.56 4.49 2qbyB1 TYR 219 HB2 -0.14 0.09 0.22 -0.04 3.06 3.19 2qbyB1 TYR 219 HB3 -0.37 -0.01 -0.03 -0.04 2.98 2.52 2qbyB1 TYR 219 HD2 -0.32 0.01 -0.09 -0.04 7.15 6.71 2qbyB1 TYR 219 HE2 -0.35 0.10 -0.03 -0.04 6.85 6.53 2qbyB1 ALA 220 H -0.04 0.89 -0.01 -0.55 8.40 8.70 2qbyB1 ALA 220 HA -0.15 -0.05 0.31 -0.75 4.34 3.69 2qbyB1 ALA 220 HB3 -0.90 -0.00 -0.04 -0.04 1.41 0.43 2qbyB1 GLU 221 H -0.16 0.19 -0.71 -0.55 8.60 7.38 2qbyB1 GLU 221 HA -0.01 -0.03 0.30 -0.75 4.29 3.80 2qbyB1 GLU 221 HB2 -0.26 0.23 0.30 -0.04 2.09 2.32 2qbyB1 GLU 221 HB3 -0.67 -0.01 0.10 -0.04 1.99 1.37 2qbyB1 GLU 221 HG2 -0.26 -0.02 -0.01 -0.04 2.34 2.02 2qbyB1 GLU 221 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.22 2qbyB1 TYR 222 H 0.00 0.38 -0.03 -0.55 8.29 8.09 2qbyB1 TYR 222 HA 0.03 0.07 0.39 -0.75 4.56 4.29 2qbyB1 TYR 222 HB2 0.10 -0.12 0.20 -0.04 3.06 3.20 2qbyB1 TYR 222 HB3 0.06 -0.03 0.02 -0.04 2.98 3.00 2qbyB1 TYR 222 HD2 -0.10 0.08 -0.07 -0.04 7.15 7.02 2qbyB1 TYR 222 HE2 -0.33 -0.05 -0.03 -0.04 6.85 6.40 2qbyB1 GLY 223 H 0.46 0.34 0.11 -0.55 8.43 8.79 2qbyB1 GLY 223 HA2 0.10 0.09 0.29 -0.51 4.01 3.98 2qbyB1 GLY 223 HA3 0.32 -0.17 0.25 -0.51 4.01 3.90 2qbyB1 LEU 224 H 0.21 0.09 -0.15 -0.55 8.37 7.97 2qbyB1 LEU 224 HA 0.06 0.35 0.33 -0.75 4.35 4.34 2qbyB1 LEU 224 HB2 0.04 0.22 0.10 -0.04 1.64 1.96 2qbyB1 LEU 224 HB3 0.24 -0.20 0.09 -0.04 1.64 1.73 2qbyB1 LEU 224 HG 0.26 -0.11 -0.10 -0.04 1.64 1.65 2qbyB1 LEU 224 HD13 0.08 -0.05 -0.08 -0.04 0.93 0.83 2qbyB1 LEU 224 HD23 0.09 0.10 -0.05 -0.04 0.89 0.99 2qbyB1 ILE 225 H 0.18 0.09 0.10 -0.55 8.25 8.06 2qbyB1 ILE 225 HA 0.09 0.23 0.89 -0.75 4.18 4.64 2qbyB1 ILE 225 HB 0.04 -0.06 0.09 -0.04 1.89 1.93 2qbyB1 ILE 225 HG12 0.04 0.03 -0.38 -0.04 1.49 1.13 2qbyB1 ILE 225 HG13 0.02 0.00 -0.05 -0.04 1.21 1.13 2qbyB1 ILE 225 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 2qbyB1 ILE 225 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 2qbyB1 LYS 226 H 0.04 0.19 0.14 -0.55 8.42 8.23 2qbyB1 LYS 226 HA -0.21 -0.02 0.27 -0.75 4.32 3.61 2qbyB1 LYS 226 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 2qbyB1 LYS 226 HB3 -0.04 0.01 0.13 -0.04 1.79 1.85 2qbyB1 LYS 226 HG2 -0.09 0.00 -0.20 -0.04 1.46 1.13 2qbyB1 LYS 226 HG3 -0.16 -0.08 0.04 -0.04 1.46 1.22 2qbyB1 LYS 226 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 2qbyB1 LYS 226 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 2qbyB1 LYS 226 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 2qbyB1 LYS 226 HE3 -0.08 -0.02 -0.00 -0.04 2.99 2.85 2qbyB1 GLY 227 H -0.39 0.14 0.12 -0.55 8.43 7.75 2qbyB1 GLY 227 HA2 -0.15 -0.04 0.39 -0.51 4.01 3.69 2qbyB1 GLY 227 HA3 -0.10 0.23 0.84 -0.51 4.01 4.47 2qbyB1 THR 228 H -0.07 0.56 -0.21 -0.55 8.28 8.01 2qbyB1 THR 228 HA -0.02 0.10 0.33 -0.75 4.39 4.05 2qbyB1 THR 228 HB 0.04 -0.04 0.06 -0.04 4.32 4.35 2qbyB1 THR 228 HG23 -0.00 0.06 0.09 -0.04 1.22 1.32 2qbyB1 TYR 229 H -0.26 0.11 -0.33 -0.55 8.29 7.25 2qbyB1 TYR 229 HA 0.01 0.08 0.97 -0.75 4.56 4.87 2qbyB1 TYR 229 HB2 0.03 -0.02 -0.01 -0.04 3.06 3.02 2qbyB1 TYR 229 HB3 0.03 0.04 -0.09 -0.04 2.98 2.92 2qbyB1 TYR 229 HD2 0.02 0.05 -0.14 -0.04 7.15 7.04 2qbyB1 TYR 229 HE2 0.01 0.06 -0.25 -0.04 6.85 6.63 2qbyB1 ASP 230 H 0.07 0.06 0.10 -0.55 8.40 8.08 2qbyB1 ASP 230 HA -0.03 0.28 0.81 -0.75 4.63 4.94 2qbyB1 ASP 230 HB2 0.00 -0.05 0.25 -0.04 2.71 2.86 2qbyB1 ASP 230 HB3 -0.01 0.16 0.12 -0.04 2.70 2.93 2qbyB1 ASP 231 H 0.03 0.11 0.20 -0.55 8.40 8.20 2qbyB1 ASP 231 HA 0.10 0.29 0.83 -0.75 4.63 5.09 2qbyB1 ASP 231 HB2 0.05 0.09 0.04 -0.04 2.71 2.84 2qbyB1 ASP 231 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 2qbyB1 GLU 232 H 0.03 0.09 0.14 -0.55 8.60 8.32 2qbyB1 GLU 232 HA 0.05 0.14 0.45 -0.75 4.29 4.17 2qbyB1 GLU 232 HB2 0.01 0.08 0.11 -0.04 2.09 2.26 2qbyB1 GLU 232 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 2qbyB1 GLU 232 HG2 -0.04 -0.01 -0.34 -0.04 2.34 1.90 2qbyB1 GLU 232 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.16 2qbyB1 ILE 233 H 0.06 0.06 -0.30 -0.55 8.25 7.52 2qbyB1 ILE 233 HA 0.10 0.09 0.38 -0.75 4.18 4.00 2qbyB1 ILE 233 HB 0.09 0.04 -0.03 -0.04 1.89 1.95 2qbyB1 ILE 233 HG12 -0.00 0.00 0.03 -0.04 1.49 1.47 2qbyB1 ILE 233 HG13 0.02 -0.22 0.03 -0.04 1.21 1.00 2qbyB1 ILE 233 HG23 0.11 0.04 -0.11 -0.04 0.93 0.93 2qbyB1 ILE 233 HD13 0.04 0.06 0.14 -0.04 0.88 1.08 2qbyB1 LEU 234 H 0.10 0.19 -0.30 -0.55 8.37 7.81 2qbyB1 LEU 234 HA 0.06 0.06 0.50 -0.75 4.35 4.22 2qbyB1 LEU 234 HB2 0.09 0.11 0.12 -0.04 1.64 1.91 2qbyB1 LEU 234 HB3 0.05 0.04 0.01 -0.04 1.64 1.70 2qbyB1 LEU 234 HG 0.13 0.14 0.02 -0.04 1.64 1.89 2qbyB1 LEU 234 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2qbyB1 LEU 234 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 2qbyB1 SER 235 H 0.08 0.46 -0.28 -0.55 8.46 8.18 2qbyB1 SER 235 HA 0.07 -0.01 0.38 -0.75 4.49 4.17 2qbyB1 SER 235 HB2 0.08 0.23 0.15 -0.04 3.95 4.37 2qbyB1 SER 235 HB3 0.07 -0.06 0.04 -0.04 3.93 3.94 2qbyB1 TYR 236 H 0.19 0.25 -0.40 -0.55 8.29 7.78 2qbyB1 TYR 236 HA 0.00 0.01 0.32 -0.75 4.56 4.14 2qbyB1 TYR 236 HB2 0.01 0.03 0.15 -0.04 3.06 3.22 2qbyB1 TYR 236 HB3 0.01 0.21 0.18 -0.04 2.98 3.34 2qbyB1 TYR 236 HD2 0.01 0.02 -0.01 -0.04 7.15 7.12 2qbyB1 TYR 236 HE2 0.00 0.03 0.03 -0.04 6.85 6.86 2qbyB1 ILE 237 H 0.07 0.47 -0.09 -0.55 8.25 8.15 2qbyB1 ILE 237 HA -0.19 0.04 0.37 -0.75 4.18 3.64 2qbyB1 ILE 237 HB -0.02 0.05 0.11 -0.04 1.89 1.99 2qbyB1 ILE 237 HG12 -0.02 -0.02 -0.04 -0.04 1.49 1.37 2qbyB1 ILE 237 HG13 0.07 0.08 0.07 -0.04 1.21 1.39 2qbyB1 ILE 237 HG23 -0.09 0.00 -0.12 -0.04 0.93 0.68 2qbyB1 ILE 237 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2qbyB1 ALA 238 H -0.01 0.45 -0.12 -0.55 8.40 8.17 2qbyB1 ALA 238 HA -0.04 -0.05 0.42 -0.75 4.34 3.91 2qbyB1 ALA 238 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 2qbyB1 ALA 239 H -0.02 0.57 -0.26 -0.55 8.40 8.15 2qbyB1 ALA 239 HA -0.02 -0.10 0.40 -0.75 4.34 3.86 2qbyB1 ALA 239 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2qbyB1 ILE 240 H -0.19 0.44 -0.17 -0.55 8.25 7.78 2qbyB1 ILE 240 HA -0.18 -0.01 0.28 -0.75 4.18 3.51 2qbyB1 ILE 240 HB -0.25 0.05 0.24 -0.04 1.89 1.89 2qbyB1 ILE 240 HG12 -0.33 -0.04 0.02 -0.04 1.49 1.10 2qbyB1 ILE 240 HG13 -0.52 0.24 0.10 -0.04 1.21 0.98 2qbyB1 ILE 240 HG23 -0.24 -0.01 -0.14 -0.04 0.93 0.51 2qbyB1 ILE 240 HD13 -0.58 -0.04 -0.07 -0.04 0.88 0.15 2qbyB1 SER 241 H -0.17 0.48 0.06 -0.55 8.46 8.28 2qbyB1 SER 241 HA -0.43 -0.01 0.31 -0.75 4.49 3.61 2qbyB1 SER 241 HB2 -0.03 -0.17 0.21 -0.04 3.95 3.92 2qbyB1 SER 241 HB3 0.05 0.07 0.12 -0.04 3.93 4.13 2qbyB1 ALA 242 H -0.03 0.15 -0.01 -0.55 8.40 7.95 2qbyB1 ALA 242 HA 0.05 -0.06 0.28 -0.75 4.34 3.86 2qbyB1 ALA 242 HB3 0.00 -0.03 -0.07 -0.04 1.41 1.27 2qbyB1 LYS 243 H -0.05 0.46 -0.40 -0.55 8.42 7.88 2qbyB1 LYS 243 HA 0.01 -0.14 0.52 -0.75 4.32 3.95 2qbyB1 LYS 243 HB2 -0.05 0.20 0.18 -0.04 1.87 2.16 2qbyB1 LYS 243 HB3 -0.02 -0.10 0.05 -0.04 1.79 1.68 2qbyB1 LYS 243 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 2qbyB1 LYS 243 HG3 -0.02 0.01 0.06 -0.04 1.46 1.46 2qbyB1 LYS 243 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2qbyB1 LYS 243 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 2qbyB1 LYS 243 HE2 0.00 -0.07 0.01 -0.04 2.99 2.88 2qbyB1 LYS 243 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2qbyB1 GLU 244 H 0.02 -0.03 0.22 -0.55 8.60 8.26 2qbyB1 GLU 244 HA 0.06 -0.11 0.35 -0.75 4.29 3.83 2qbyB1 GLU 244 HB2 0.03 -0.01 0.20 -0.04 2.09 2.26 2qbyB1 GLU 244 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2qbyB1 GLU 244 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 2qbyB1 GLU 244 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2qbyB1 HIS 245 H 0.08 0.01 -0.16 -0.55 8.41 7.80 2qbyB1 HIS 245 HA 0.00 -0.01 0.54 -0.75 4.63 4.41 2qbyB1 HIS 245 HB2 -0.01 0.47 -1.05 -0.04 3.26 2.63 2qbyB1 HIS 245 HB3 -0.01 -0.10 -0.40 -0.04 3.20 2.65 2qbyB1 HIS 245 HD2 -0.04 0.02 -0.18 -0.04 6.97 6.72 2qbyB1 HIS 245 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.64 2qbyB1 GLY 246 H 0.13 0.41 -0.09 -0.55 8.43 8.33 2qbyB1 GLY 246 HA2 0.10 0.12 0.35 -0.51 4.01 4.08 2qbyB1 GLY 246 HA3 0.07 -0.03 0.74 -0.51 4.01 4.28 2qbyB1 ASP 247 H 0.06 0.11 0.06 -0.55 8.40 8.08 2qbyB1 ASP 247 HA 0.02 -0.01 0.56 -0.75 4.63 4.45 2qbyB1 ASP 247 HB2 -0.13 0.17 -0.08 -0.04 2.71 2.63 2qbyB1 ASP 247 HB3 -0.06 0.07 -0.22 -0.04 2.70 2.45 2qbyB1 ALA 248 H -0.03 0.44 0.44 -0.55 8.40 8.70 2qbyB1 ALA 248 HA -0.17 0.19 0.78 -0.75 4.34 4.38 2qbyB1 ALA 248 HB3 -0.31 0.00 0.06 -0.04 1.41 1.12 2qbyB1 ARG 249 H -0.08 0.03 0.15 -0.55 8.46 8.01 2qbyB1 ARG 249 HA -0.18 0.13 0.41 -0.75 4.34 3.94 2qbyB1 ARG 249 HB2 -0.07 -0.15 0.17 -0.04 1.90 1.81 2qbyB1 ARG 249 HB3 -0.05 0.09 -0.01 -0.04 1.80 1.78 2qbyB1 ARG 249 HG2 -0.10 0.09 0.03 -0.04 1.67 1.65 2qbyB1 ARG 249 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.53 2qbyB1 ARG 249 HD2 -0.02 0.09 -0.03 -0.04 3.22 3.21 2qbyB1 ARG 249 HD3 -0.06 0.07 -0.00 -0.04 3.22 3.19 2qbyB1 LYS 250 H -0.08 0.04 -0.22 -0.55 8.42 7.60 2qbyB1 LYS 250 HA -0.26 0.15 0.45 -0.75 4.32 3.90 2qbyB1 LYS 250 HB2 -0.05 -0.00 0.01 -0.04 1.87 1.78 2qbyB1 LYS 250 HB3 -0.05 0.04 -0.02 -0.04 1.79 1.72 2qbyB1 LYS 250 HG2 -0.24 0.00 -0.25 -0.04 1.46 0.92 2qbyB1 LYS 250 HG3 -0.75 0.02 -0.06 -0.04 1.46 0.64 2qbyB1 LYS 250 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.69 2qbyB1 LYS 250 HD3 0.45 0.05 -0.07 -0.04 1.68 2.07 2qbyB1 LYS 250 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.74 2qbyB1 LYS 250 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 2qbyB1 ALA 251 H -0.11 0.21 -0.22 -0.55 8.40 7.72 2qbyB1 ALA 251 HA -0.14 0.04 0.33 -0.75 4.34 3.81 2qbyB1 ALA 251 HB3 -0.13 0.04 0.13 -0.04 1.41 1.41 2qbyB1 VAL 252 H -0.27 0.67 -0.16 -0.55 8.24 7.92 2qbyB1 VAL 252 HA -0.45 0.02 0.54 -0.75 4.13 3.48 2qbyB1 VAL 252 HB -0.45 0.05 0.15 -0.04 2.12 1.82 2qbyB1 VAL 252 HG13 -0.97 0.01 -0.17 -0.04 0.97 -0.20 2qbyB1 VAL 252 HG23 -0.77 0.01 0.02 -0.04 0.95 0.17 2qbyB1 ASN 253 H -0.22 0.60 -0.03 -0.55 8.53 8.33 2qbyB1 ASN 253 HA -0.05 0.03 0.48 -0.75 4.76 4.46 2qbyB1 ASN 253 HB2 -0.08 0.10 0.20 -0.04 2.88 3.05 2qbyB1 ASN 253 HB3 -0.05 0.00 0.06 -0.04 2.79 2.77 2qbyB1 ASN 253 HD21 0.19 0.02 0.01 -0.04 7.03 7.21 2qbyB1 ASN 253 HD22 0.33 -0.00 -0.02 -0.04 7.74 8.01 2qbyB1 LEU 254 H -0.17 0.39 -0.60 -0.55 8.37 7.44 2qbyB1 LEU 254 HA -0.12 0.07 0.47 -0.75 4.35 4.03 2qbyB1 LEU 254 HB2 -0.20 0.25 -0.04 -0.04 1.64 1.61 2qbyB1 LEU 254 HB3 -0.12 -0.04 -0.06 -0.04 1.64 1.37 2qbyB1 LEU 254 HG -0.33 -0.01 -0.12 -0.04 1.64 1.15 2qbyB1 LEU 254 HD13 -0.15 -0.02 -0.11 -0.04 0.93 0.61 2qbyB1 LEU 254 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 2qbyB1 LEU 255 H -0.09 0.47 0.01 -0.55 8.37 8.21 2qbyB1 LEU 255 HA 0.02 -0.03 0.41 -0.75 4.35 3.99 2qbyB1 LEU 255 HB2 -0.08 -0.02 0.15 -0.04 1.64 1.66 2qbyB1 LEU 255 HB3 -0.10 0.24 0.18 -0.04 1.64 1.92 2qbyB1 LEU 255 HG 0.11 -0.02 -0.19 -0.04 1.64 1.50 2qbyB1 LEU 255 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2qbyB1 LEU 255 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 2qbyB1 PHE 256 H 0.16 0.33 -0.46 -0.55 8.34 7.81 2qbyB1 PHE 256 HA 0.16 0.02 0.20 -0.75 4.62 4.24 2qbyB1 PHE 256 HB2 0.08 0.04 0.09 -0.04 3.15 3.33 2qbyB1 PHE 256 HB3 0.05 0.17 0.08 -0.04 3.06 3.31 2qbyB1 PHE 256 HD2 0.20 0.01 -0.03 -0.04 7.28 7.41 2qbyB1 PHE 256 HE2 -0.10 0.02 -0.05 -0.04 7.38 7.21 2qbyB1 PHE 256 HZ -0.03 0.02 -0.05 -0.04 7.32 7.22 2qbyB1 ARG 257 H 0.10 0.39 -0.18 -0.55 8.46 8.22 2qbyB1 ARG 257 HA -0.07 0.02 0.49 -0.75 4.34 4.03 2qbyB1 ARG 257 HB2 0.04 -0.02 0.23 -0.04 1.90 2.10 2qbyB1 ARG 257 HB3 0.03 -0.07 0.10 -0.04 1.80 1.83 2qbyB1 ARG 257 HG2 0.10 0.19 0.23 -0.04 1.67 2.14 2qbyB1 ARG 257 HG3 0.07 0.07 0.15 -0.04 1.67 1.91 2qbyB1 ARG 257 HD2 0.09 -0.03 -0.02 -0.04 3.22 3.22 2qbyB1 ARG 257 HD3 0.08 -0.05 0.02 -0.04 3.22 3.23 2qbyB1 ALA 258 H 0.04 0.41 -0.02 -0.55 8.40 8.28 2qbyB1 ALA 258 HA 0.10 -0.01 0.29 -0.75 4.34 3.96 2qbyB1 ALA 258 HB3 0.08 -0.01 -0.15 -0.04 1.41 1.29 2qbyB1 ALA 259 H 0.01 0.54 -0.60 -0.55 8.40 7.81 2qbyB1 ALA 259 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 2qbyB1 ALA 259 HB3 0.04 0.03 0.00 -0.04 1.41 1.43 2qbyB1 GLN 260 H -0.25 0.84 0.20 -0.55 8.47 8.72 2qbyB1 GLN 260 HA -0.20 -0.01 0.35 -0.75 4.36 3.75 2qbyB1 GLN 260 HB2 -0.14 0.01 0.26 -0.04 2.15 2.24 2qbyB1 GLN 260 HB3 -0.15 -0.06 0.03 -0.04 2.02 1.79 2qbyB1 GLN 260 HG2 -0.71 0.38 0.13 -0.04 2.40 2.16 2qbyB1 GLN 260 HG3 -0.36 -0.10 -0.00 -0.04 2.39 1.88 2qbyB1 GLN 260 HE21 -0.20 -0.01 -0.02 -0.04 6.97 6.70 2qbyB1 GLN 260 HE22 -0.24 -0.03 -0.02 -0.04 7.69 7.36 2qbyB1 LEU 261 H -0.03 0.57 -0.10 -0.55 8.37 8.27 2qbyB1 LEU 261 HA 0.03 0.00 0.37 -0.75 4.35 4.00 2qbyB1 LEU 261 HB2 0.29 0.03 0.06 -0.04 1.64 1.99 2qbyB1 LEU 261 HB3 0.18 -0.10 0.03 -0.04 1.64 1.71 2qbyB1 LEU 261 HG 0.03 0.33 -0.05 -0.04 1.64 1.91 2qbyB1 LEU 261 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 2qbyB1 LEU 261 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2qbyB1 ALA 262 H -0.13 0.52 -0.28 -0.55 8.40 7.96 2qbyB1 ALA 262 HA -0.24 -0.11 0.38 -0.75 4.34 3.62 2qbyB1 ALA 262 HB3 -0.64 -0.02 0.11 -0.04 1.41 0.82 2qbyB1 SER 263 H -0.04 0.43 -0.87 -0.55 8.46 7.43 2qbyB1 SER 263 HA -0.04 0.06 0.48 -0.75 4.49 4.23 2qbyB1 SER 263 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 2qbyB1 SER 263 HB3 -0.03 -0.07 0.12 -0.04 3.93 3.91 2qbyB1 GLY 264 H 0.02 0.05 -0.51 -0.55 8.43 7.44 2qbyB1 GLY 264 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2qbyB1 GLY 264 HA3 0.05 -0.13 0.33 -0.51 4.01 3.75 2qbyB1 GLY 265 H 0.02 -0.06 0.09 -0.55 8.43 7.94 2qbyB1 GLY 265 HA2 0.00 0.12 0.70 -0.51 4.01 4.33 2qbyB1 GLY 265 HA3 0.01 -0.15 0.36 -0.51 4.01 3.72 2qbyB1 GLY 266 H -0.02 0.20 0.05 -0.55 8.43 8.12 2qbyB1 GLY 266 HA2 -0.00 -0.25 0.47 -0.51 4.01 3.72 2qbyB1 GLY 266 HA3 -0.03 0.38 0.20 -0.51 4.01 4.05 2qbyB1 ILE 267 H 0.01 0.03 0.20 -0.55 8.25 7.94 2qbyB1 ILE 267 HA -0.02 0.26 0.82 -0.75 4.18 4.49 2qbyB1 ILE 267 HB 0.04 -0.08 0.00 -0.04 1.89 1.80 2qbyB1 ILE 267 HG12 -0.00 0.10 -0.02 -0.04 1.49 1.52 2qbyB1 ILE 267 HG13 0.01 -0.09 0.07 -0.04 1.21 1.15 2qbyB1 ILE 267 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 2qbyB1 ILE 267 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 2qbyB1 ILE 268 H -0.01 0.25 0.15 -0.55 8.25 8.09 2qbyB1 ILE 268 HA -0.25 0.16 1.00 -0.75 4.18 4.33 2qbyB1 ILE 268 HB 0.02 -0.13 0.22 -0.04 1.89 1.96 2qbyB1 ILE 268 HG12 -0.17 0.06 -0.24 -0.04 1.49 1.10 2qbyB1 ILE 268 HG13 -0.02 0.43 0.14 -0.04 1.21 1.72 2qbyB1 ILE 268 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.73 2qbyB1 ILE 268 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2qbyB1 ARG 269 H 0.56 0.14 0.13 -0.55 8.46 8.72 2qbyB1 ARG 269 HA 0.04 0.23 0.77 -0.75 4.34 4.63 2qbyB1 ARG 269 HB2 0.07 -0.01 0.10 -0.04 1.90 2.02 2qbyB1 ARG 269 HB3 0.00 -0.09 0.18 -0.04 1.80 1.85 2qbyB1 ARG 269 HG2 0.02 0.05 -0.11 -0.04 1.67 1.59 2qbyB1 ARG 269 HG3 0.08 0.03 -0.20 -0.04 1.67 1.55 2qbyB1 ARG 269 HD2 0.02 0.04 0.00 -0.04 3.22 3.25 2qbyB1 ARG 269 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 2qbyB1 LYS 270 H -0.07 0.20 0.15 -0.55 8.42 8.14 2qbyB1 LYS 270 HA -0.02 0.09 0.37 -0.75 4.32 4.01 2qbyB1 LYS 270 HB2 -0.42 0.05 0.12 -0.04 1.87 1.58 2qbyB1 LYS 270 HB3 -0.11 -0.01 0.13 -0.04 1.79 1.76 2qbyB1 LYS 270 HG2 0.05 0.00 -0.31 -0.04 1.46 1.16 2qbyB1 LYS 270 HG3 0.18 0.01 0.05 -0.04 1.46 1.66 2qbyB1 LYS 270 HD2 -0.09 0.02 0.01 -0.04 1.69 1.59 2qbyB1 LYS 270 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 2qbyB1 LYS 270 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 2qbyB1 LYS 270 HE3 0.17 0.01 -0.01 -0.04 2.99 3.12 2qbyB1 GLU 271 H -0.01 0.05 -0.31 -0.55 8.60 7.78 2qbyB1 GLU 271 HA -0.01 0.09 0.47 -0.75 4.29 4.08 2qbyB1 GLU 271 HB2 -0.21 -0.09 0.11 -0.04 2.09 1.86 2qbyB1 GLU 271 HB3 -0.15 0.08 0.01 -0.04 1.99 1.90 2qbyB1 GLU 271 HG2 -0.05 0.05 0.03 -0.04 2.34 2.34 2qbyB1 GLU 271 HG3 -0.05 -0.08 0.05 -0.04 2.34 2.22 2qbyB1 HIS 272 H -0.12 0.08 -0.05 -0.55 8.41 7.78 2qbyB1 HIS 272 HA 0.02 0.02 0.27 -0.75 4.63 4.19 2qbyB1 HIS 272 HB2 0.03 0.11 0.07 -0.04 3.26 3.43 2qbyB1 HIS 272 HB3 0.02 0.11 0.10 -0.04 3.20 3.39 2qbyB1 HIS 272 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.82 2qbyB1 HIS 272 HE1 0.00 0.05 0.16 -0.04 7.75 7.92 2qbyB1 VAL 273 H 0.16 0.20 -0.64 -0.55 8.24 7.41 2qbyB1 VAL 273 HA 0.08 0.06 0.51 -0.75 4.13 4.03 2qbyB1 VAL 273 HB 0.31 0.11 0.12 -0.04 2.12 2.62 2qbyB1 VAL 273 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.72 2qbyB1 VAL 273 HG23 0.22 0.01 -0.10 -0.04 0.95 1.04 2qbyB1 ASP 274 H 0.11 0.57 0.19 -0.55 8.40 8.73 2qbyB1 ASP 274 HA 0.03 -0.00 0.38 -0.75 4.63 4.29 2qbyB1 ASP 274 HB2 0.05 0.09 0.29 -0.04 2.71 3.10 2qbyB1 ASP 274 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 2qbyB1 LYS 275 H 0.02 0.48 -0.15 -0.55 8.42 8.22 2qbyB1 LYS 275 HA 0.02 -0.01 0.43 -0.75 4.32 4.01 2qbyB1 LYS 275 HB2 0.01 0.06 -0.02 -0.04 1.87 1.88 2qbyB1 LYS 275 HB3 0.01 0.02 -0.06 -0.04 1.79 1.71 2qbyB1 LYS 275 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 2qbyB1 LYS 275 HG3 -0.02 -0.00 -0.05 -0.04 1.46 1.34 2qbyB1 LYS 275 HD2 -0.07 -0.02 -0.10 -0.04 1.69 1.47 2qbyB1 LYS 275 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 2qbyB1 LYS 275 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.89 2qbyB1 LYS 275 HE3 -0.06 -0.05 -0.05 -0.04 2.99 2.79 2qbyB1 ALA 276 H 0.05 0.44 -0.16 -0.55 8.40 8.19 2qbyB1 ALA 276 HA 0.05 -0.03 0.42 -0.75 4.34 4.03 2qbyB1 ALA 276 HB3 0.04 0.08 0.20 -0.04 1.41 1.68 2qbyB1 ILE 277 H 0.03 0.43 -0.62 -0.55 8.25 7.54 2qbyB1 ILE 277 HA 0.04 0.05 0.53 -0.75 4.18 4.04 2qbyB1 ILE 277 HB 0.01 0.24 0.23 -0.04 1.89 2.33 2qbyB1 ILE 277 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.28 2qbyB1 ILE 277 HG13 -0.03 0.19 -0.10 -0.04 1.21 1.23 2qbyB1 ILE 277 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.76 2qbyB1 ILE 277 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 2qbyB1 VAL 278 H 0.04 0.46 0.21 -0.55 8.24 8.40 2qbyB1 VAL 278 HA 0.04 0.01 0.58 -0.75 4.13 4.01 2qbyB1 VAL 278 HB 0.03 0.06 0.22 -0.04 2.12 2.39 2qbyB1 VAL 278 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 2qbyB1 VAL 278 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 2qbyB1 ASP 279 H 0.05 1.00 -0.01 -0.55 8.40 8.90 2qbyB1 ASP 279 HA 0.03 -0.03 0.34 -0.75 4.63 4.22 2qbyB1 ASP 279 HB2 0.05 0.38 0.01 -0.04 2.71 3.11 2qbyB1 ASP 279 HB3 0.08 0.09 -0.05 -0.04 2.70 2.77 2qbyB1 TYR 280 H 0.16 0.28 -0.83 -0.55 8.29 7.35 2qbyB1 TYR 280 HA 0.01 0.08 0.62 -0.75 4.56 4.51 2qbyB1 TYR 280 HB2 0.01 0.13 0.11 -0.04 3.06 3.27 2qbyB1 TYR 280 HB3 0.01 0.13 0.22 -0.04 2.98 3.29 2qbyB1 TYR 280 HD2 0.02 0.05 -0.10 -0.04 7.15 7.07 2qbyB1 TYR 280 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2qbyB1 GLU 281 H 0.13 0.54 0.18 -0.55 8.60 8.90 2qbyB1 GLU 281 HA -0.02 0.06 0.51 -0.75 4.29 4.08 2qbyB1 GLU 281 HB2 0.10 0.00 0.13 -0.04 2.09 2.28 2qbyB1 GLU 281 HB3 0.06 0.05 0.23 -0.04 1.99 2.29 2qbyB1 GLU 281 HG2 0.03 -0.01 0.00 -0.04 2.34 2.33 2qbyB1 GLU 281 HG3 0.02 -0.01 -0.22 -0.04 2.34 2.08 2qbyB1 GLN 282 H 0.01 0.58 -0.04 -0.55 8.47 8.47 2qbyB1 GLN 282 HA -0.02 0.09 0.62 -0.75 4.36 4.29 2qbyB1 GLN 282 HB2 0.00 0.13 0.05 -0.04 2.15 2.29 2qbyB1 GLN 282 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.94 2qbyB1 GLN 282 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 2qbyB1 GLN 282 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.27 2qbyB1 GLN 282 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 2qbyB1 GLN 282 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2qbyB1 GLU 283 H -0.04 0.28 -0.32 -0.55 8.60 7.98 2qbyB1 GLU 283 HA -0.04 0.01 0.42 -0.75 4.29 3.93 2qbyB1 GLU 283 HB2 -0.01 0.09 0.20 -0.04 2.09 2.32 2qbyB1 GLU 283 HB3 -0.05 0.10 0.20 -0.04 1.99 2.19 2qbyB1 GLU 283 HG2 -0.05 -0.06 -0.06 -0.04 2.34 2.13 2qbyB1 GLU 283 HG3 -0.03 -0.06 0.10 -0.04 2.34 2.31 2qbyB1 ARG 284 H -0.16 0.30 -0.57 -0.55 8.46 7.48 2qbyB1 ARG 284 HA -0.18 0.02 0.40 -0.75 4.34 3.82 2qbyB1 ARG 284 HB2 -0.36 0.01 0.11 -0.04 1.90 1.62 2qbyB1 ARG 284 HB3 -0.17 0.22 0.12 -0.04 1.80 1.92 2qbyB1 ARG 284 HG2 -0.09 0.01 -0.65 -0.04 1.67 0.89 2qbyB1 ARG 284 HG3 -0.13 -0.06 -0.06 -0.04 1.67 1.38 2qbyB1 ARG 284 HD2 -0.07 -0.06 0.00 -0.04 3.22 3.05 2qbyB1 ARG 284 HD3 -0.07 0.11 0.07 -0.04 3.22 3.28 2qbyB1 LEU 285 H -0.07 0.28 -0.19 -0.55 8.37 7.84 2qbyB1 LEU 285 HA -0.05 0.05 0.25 -0.75 4.35 3.84 2qbyB1 LEU 285 HB2 -0.04 0.06 0.14 -0.04 1.64 1.76 2qbyB1 LEU 285 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.61 2qbyB1 LEU 285 HG -0.03 -0.02 -0.08 -0.04 1.64 1.47 2qbyB1 LEU 285 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2qbyB1 LEU 285 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 2qbyB1 ILE 286 H -0.06 0.26 -0.56 -0.55 8.25 7.34 2qbyB1 ILE 286 HA -0.05 -0.00 0.30 -0.75 4.18 3.67 2qbyB1 ILE 286 HB -0.05 0.21 0.19 -0.04 1.89 2.20 2qbyB1 ILE 286 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 2qbyB1 ILE 286 HG13 -0.03 0.10 0.04 -0.04 1.21 1.28 2qbyB1 ILE 286 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2qbyB1 ILE 286 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 2qbyB1 GLU 287 H -0.07 0.37 0.06 -0.55 8.60 8.42 2qbyB1 GLU 287 HA -0.08 -0.00 0.47 -0.75 4.29 3.93 2qbyB1 GLU 287 HB2 -0.06 0.09 0.14 -0.04 2.09 2.21 2qbyB1 GLU 287 HB3 -0.07 0.00 0.01 -0.04 1.99 1.89 2qbyB1 GLU 287 HG2 -0.06 -0.01 0.06 -0.04 2.34 2.29 2qbyB1 GLU 287 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 2qbyB1 ALA 288 H -0.08 0.48 -0.47 -0.55 8.40 7.79 2qbyB1 ALA 288 HA -0.08 0.01 0.42 -0.75 4.34 3.93 2qbyB1 ALA 288 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 2qbyB1 VAL 289 H -0.09 0.42 -0.46 -0.55 8.24 7.56 2qbyB1 VAL 289 HA -0.14 0.15 0.78 -0.75 4.13 4.16 2qbyB1 VAL 289 HB -0.08 0.13 0.07 -0.04 2.12 2.20 2qbyB1 VAL 289 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.56 2qbyB1 VAL 289 HG23 -0.07 -0.03 -0.12 -0.04 0.95 0.69 2qbyB1 LYS 290 H -0.11 0.43 0.17 -0.55 8.42 8.36 2qbyB1 LYS 290 HA -0.16 0.02 0.41 -0.75 4.32 3.83 2qbyB1 LYS 290 HB2 -0.09 -0.07 0.21 -0.04 1.87 1.87 2qbyB1 LYS 290 HB3 -0.10 -0.01 -0.02 -0.04 1.79 1.62 2qbyB1 LYS 290 HG2 -0.10 0.02 0.02 -0.04 1.46 1.36 2qbyB1 LYS 290 HG3 -0.08 0.06 -0.12 -0.04 1.46 1.28 2qbyB1 LYS 290 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.48 2qbyB1 LYS 290 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2qbyB1 LYS 290 HE2 -0.05 0.04 -0.07 -0.04 2.99 2.87 2qbyB1 LYS 290 HE3 -0.05 -0.05 -0.08 -0.04 2.99 2.77 2qbyB1 ALA 291 H -0.13 0.55 -0.24 -0.55 8.40 8.03 2qbyB1 ALA 291 HA -0.18 0.06 0.62 -0.75 4.34 4.09 2qbyB1 ALA 291 HB3 -0.11 -0.01 0.07 -0.04 1.41 1.31 2qbyB1 LEU 292 H -0.26 0.40 -0.14 -0.55 8.37 7.83 2qbyB1 LEU 292 HA -0.36 0.08 0.71 -0.75 4.35 4.03 2qbyB1 LEU 292 HB2 -0.22 0.11 -0.34 -0.04 1.64 1.15 2qbyB1 LEU 292 HB3 -0.18 0.05 0.07 -0.04 1.64 1.53 2qbyB1 LEU 292 HG -0.11 -0.14 -0.12 -0.04 1.64 1.24 2qbyB1 LEU 292 HD13 -0.51 0.01 0.06 -0.04 0.93 0.45 2qbyB1 LEU 292 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 2qbyB1 PRO 293 HA -0.59 0.03 0.39 -0.51 4.44 3.76 2qbyB1 PRO 293 HB2 -0.08 -0.10 0.01 -0.04 2.28 2.07 2qbyB1 PRO 293 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2qbyB1 PRO 293 HG2 -0.78 0.03 0.06 -0.04 2.03 1.31 2qbyB1 PRO 293 HG3 -0.28 0.07 0.07 -0.04 2.03 1.86 2qbyB1 PRO 293 HD2 -0.60 0.14 0.19 -0.04 3.68 3.37 2qbyB1 PRO 293 HD3 -0.35 0.20 0.03 -0.04 3.65 3.49 2qbyB1 PHE 294 H -0.41 0.12 0.18 -0.55 8.34 7.68 2qbyB1 PHE 294 HA 0.08 0.19 0.31 -0.75 4.62 4.44 2qbyB1 PHE 294 HB2 0.22 -0.08 0.18 -0.04 3.15 3.42 2qbyB1 PHE 294 HB3 0.09 0.11 0.10 -0.04 3.06 3.31 2qbyB1 PHE 294 HD2 0.06 -0.01 0.10 -0.04 7.28 7.39 2qbyB1 PHE 294 HE2 0.01 0.03 0.04 -0.04 7.38 7.42 2qbyB1 PHE 294 HZ 0.01 0.02 0.03 -0.04 7.32 7.33 2qbyB1 HIS 295 H 0.62 0.09 0.01 -0.55 8.41 8.59 2qbyB1 HIS 295 HA 0.28 0.08 0.41 -0.75 4.63 4.66 2qbyB1 HIS 295 HB2 0.21 -0.03 0.02 -0.04 3.26 3.43 2qbyB1 HIS 295 HB3 0.22 -0.01 -0.07 -0.04 3.20 3.30 2qbyB1 HIS 295 HD2 0.21 -0.06 0.01 -0.04 6.97 7.08 2qbyB1 HIS 295 HE1 0.13 0.34 -0.04 -0.04 7.75 8.13 2qbyB1 TYR 296 H 0.50 0.19 -0.43 -0.55 8.29 8.01 2qbyB1 TYR 296 HA 0.01 -0.04 0.41 -0.75 4.56 4.19 2qbyB1 TYR 296 HB2 -0.08 0.42 -0.05 -0.04 3.06 3.31 2qbyB1 TYR 296 HB3 -0.11 -0.00 -0.04 -0.04 2.98 2.78 2qbyB1 TYR 296 HD2 -0.05 -0.03 -0.06 -0.04 7.15 6.97 2qbyB1 TYR 296 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.81 2qbyB1 LYS 297 H 0.15 0.53 -0.16 -0.55 8.42 8.39 2qbyB1 LYS 297 HA 0.09 -0.02 0.28 -0.75 4.32 3.93 2qbyB1 LYS 297 HB2 0.15 0.21 0.17 -0.04 1.87 2.37 2qbyB1 LYS 297 HB3 0.32 -0.06 -0.04 -0.04 1.79 1.97 2qbyB1 LYS 297 HG2 -0.11 -0.08 0.02 -0.04 1.46 1.24 2qbyB1 LYS 297 HG3 -0.09 0.17 0.06 -0.04 1.46 1.56 2qbyB1 LYS 297 HD2 -0.29 -0.05 0.03 -0.04 1.69 1.35 2qbyB1 LYS 297 HD3 -0.73 -0.08 -0.00 -0.04 1.68 0.83 2qbyB1 LYS 297 HE2 -0.28 0.06 0.05 -0.04 2.99 2.78 2qbyB1 LYS 297 HE3 -0.23 0.14 0.11 -0.04 2.99 2.97 2qbyB1 LEU 298 H 0.23 0.33 -0.15 -0.55 8.37 8.23 2qbyB1 LEU 298 HA 0.19 0.03 0.38 -0.75 4.35 4.20 2qbyB1 LEU 298 HB2 0.27 0.06 0.09 -0.04 1.64 2.02 2qbyB1 LEU 298 HB3 0.17 -0.04 -0.01 -0.04 1.64 1.72 2qbyB1 LEU 298 HG 0.12 0.12 -0.01 -0.04 1.64 1.84 2qbyB1 LEU 298 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 2qbyB1 LEU 298 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2qbyB1 ALA 299 H 0.22 0.70 -0.17 -0.55 8.40 8.61 2qbyB1 ALA 299 HA 0.37 -0.05 0.42 -0.75 4.34 4.33 2qbyB1 ALA 299 HB3 -0.17 0.02 0.05 -0.04 1.41 1.28 2qbyB1 LEU 300 H 0.09 0.88 -0.04 -0.55 8.37 8.75 2qbyB1 LEU 300 HA 0.04 -0.07 0.25 -0.75 4.35 3.82 2qbyB1 LEU 300 HB2 0.04 0.05 0.01 -0.04 1.64 1.69 2qbyB1 LEU 300 HB3 0.08 0.17 0.08 -0.04 1.64 1.93 2qbyB1 LEU 300 HG 0.04 -0.04 -0.18 -0.04 1.64 1.42 2qbyB1 LEU 300 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 2qbyB1 LEU 300 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 2qbyB1 ARG 301 H 0.15 0.59 -0.20 -0.55 8.46 8.45 2qbyB1 ARG 301 HA 0.09 -0.03 0.44 -0.75 4.34 4.09 2qbyB1 ARG 301 HB2 0.13 0.03 0.06 -0.04 1.90 2.08 2qbyB1 ARG 301 HB3 0.10 0.10 0.05 -0.04 1.80 2.01 2qbyB1 ARG 301 HG2 0.06 -0.03 -0.13 -0.04 1.67 1.52 2qbyB1 ARG 301 HG3 0.07 -0.06 0.03 -0.04 1.67 1.67 2qbyB1 ARG 301 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 2qbyB1 ARG 301 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.12 2qbyB1 SER 302 H 0.17 0.49 -0.24 -0.55 8.46 8.33 2qbyB1 SER 302 HA 0.12 -0.02 0.30 -0.75 4.49 4.12 2qbyB1 SER 302 HB2 0.30 0.31 0.18 -0.04 3.95 4.69 2qbyB1 SER 302 HB3 0.25 -0.15 -0.08 -0.04 3.93 3.92 2qbyB1 LEU 303 H 0.12 0.40 -0.44 -0.55 8.37 7.89 2qbyB1 LEU 303 HA 0.11 0.28 0.40 -0.75 4.35 4.39 2qbyB1 LEU 303 HB2 0.06 0.19 0.05 -0.04 1.64 1.90 2qbyB1 LEU 303 HB3 0.06 -0.09 -0.14 -0.04 1.64 1.43 2qbyB1 LEU 303 HG 0.08 0.05 -0.11 -0.04 1.64 1.63 2qbyB1 LEU 303 HD13 -0.02 -0.04 -0.17 -0.04 0.93 0.66 2qbyB1 LEU 303 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 2qbyB1 ILE 304 H 0.07 0.44 -0.14 -0.55 8.25 8.07 2qbyB1 ILE 304 HA 0.05 -0.05 0.32 -0.75 4.18 3.74 2qbyB1 ILE 304 HB 0.05 0.08 0.05 -0.04 1.89 2.03 2qbyB1 ILE 304 HG12 0.05 -0.14 0.04 -0.04 1.49 1.39 2qbyB1 ILE 304 HG13 0.06 0.31 0.19 -0.04 1.21 1.73 2qbyB1 ILE 304 HG23 0.04 -0.03 0.08 -0.04 0.93 0.97 2qbyB1 ILE 304 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.85 2qbyB1 GLU 305 H 0.06 0.36 -0.40 -0.55 8.60 8.07 2qbyB1 GLU 305 HA 0.04 0.16 0.92 -0.75 4.29 4.66 2qbyB1 GLU 305 HB2 0.04 0.08 0.03 -0.04 2.09 2.21 2qbyB1 GLU 305 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 2qbyB1 GLU 305 HG2 0.03 0.04 -0.08 -0.04 2.34 2.29 2qbyB1 GLU 305 HG3 0.04 -0.01 -0.16 -0.04 2.34 2.17 2qbyB1 SER 306 H 0.07 0.37 -0.31 -0.55 8.46 8.04 2qbyB1 SER 306 HA 0.07 -0.06 0.23 -0.75 4.49 3.98 2qbyB1 SER 306 HB2 0.06 0.20 0.21 -0.04 3.95 4.38 2qbyB1 SER 306 HB3 0.09 0.07 0.01 -0.04 3.93 4.05 2qbyB1 GLU 307 H 0.08 0.11 0.12 -0.55 8.60 8.37 2qbyB1 GLU 307 HA 0.12 0.32 0.69 -0.75 4.29 4.66 2qbyB1 GLU 307 HB2 0.06 -0.05 0.12 -0.04 2.09 2.18 2qbyB1 GLU 307 HB3 0.13 -0.17 0.09 -0.04 1.99 2.01 2qbyB1 GLU 307 HG2 0.06 0.25 0.19 -0.04 2.34 2.79 2qbyB1 GLU 307 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 2qbyB1 ASP 308 H 0.19 0.06 -0.13 -0.55 8.40 7.98 2qbyB1 ASP 308 HA 0.23 0.11 0.55 -0.75 4.63 4.77 2qbyB1 ASP 308 HB2 0.26 0.07 0.12 -0.04 2.71 3.12 2qbyB1 ASP 308 HB3 0.13 -0.01 0.13 -0.04 2.70 2.92 2qbyB1 VAL 309 H -0.04 0.49 0.35 -0.55 8.24 8.48 2qbyB1 VAL 309 HA 0.21 0.15 0.22 -0.75 4.13 3.96 2qbyB1 VAL 309 HB 0.06 0.03 0.15 -0.04 2.12 2.32 2qbyB1 VAL 309 HG13 0.22 -0.01 -0.16 -0.04 0.97 0.98 2qbyB1 VAL 309 HG23 0.04 0.03 -0.15 -0.04 0.95 0.82 2qbyB1 MET 310 H 0.09 0.15 0.04 -0.55 8.47 8.21 2qbyB1 MET 310 HA -0.03 0.06 0.48 -0.75 4.52 4.28 2qbyB1 MET 310 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.12 2qbyB1 MET 310 HB3 -0.17 0.06 -0.00 -0.04 2.03 1.88 2qbyB1 MET 310 HG2 -0.63 0.01 0.07 -0.04 2.63 2.04 2qbyB1 MET 310 HG3 0.01 -0.06 0.11 -0.04 2.56 2.57 2qbyB1 MET 310 HE3 -0.06 -0.00 0.09 -0.04 2.10 2.08 2qbyB1 SER 311 H 0.07 0.02 -0.53 -0.55 8.46 7.48 2qbyB1 SER 311 HA 0.03 0.08 0.47 -0.75 4.49 4.31 2qbyB1 SER 311 HB2 0.07 -0.13 0.06 -0.04 3.95 3.91 2qbyB1 SER 311 HB3 0.08 0.11 0.00 -0.04 3.93 4.09 2qbyB1 ALA 312 H 0.15 0.88 0.06 -0.55 8.40 8.94 2qbyB1 ALA 312 HA 0.12 0.09 0.41 -0.75 4.34 4.21 2qbyB1 ALA 312 HB3 0.28 0.05 -0.09 -0.04 1.41 1.61 2qbyB1 HIS 313 H 0.20 0.58 -0.29 -0.55 8.41 8.35 2qbyB1 HIS 313 HA -1.11 -0.01 0.29 -0.75 4.63 3.05 2qbyB1 HIS 313 HB2 -0.15 0.00 0.10 -0.04 3.26 3.17 2qbyB1 HIS 313 HB3 -0.04 0.19 0.10 -0.04 3.20 3.41 2qbyB1 HIS 313 HD2 -1.06 -0.02 -0.01 -0.04 6.97 5.84 2qbyB1 HIS 313 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 2qbyB1 LYS 314 H 0.00 0.38 -0.45 -0.55 8.42 7.79 2qbyB1 LYS 314 HA -0.14 0.02 0.58 -0.75 4.32 4.02 2qbyB1 LYS 314 HB2 -0.01 0.27 0.21 -0.04 1.87 2.31 2qbyB1 LYS 314 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 2qbyB1 LYS 314 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 2qbyB1 LYS 314 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 2qbyB1 LYS 314 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 2qbyB1 LYS 314 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2qbyB1 LYS 314 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2qbyB1 LYS 314 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2qbyB1 MET 315 H -0.00 0.40 0.04 -0.55 8.47 8.36 2qbyB1 MET 315 HA -0.04 0.04 0.54 -0.75 4.52 4.31 2qbyB1 MET 315 HB2 0.03 -0.00 0.08 -0.04 2.15 2.21 2qbyB1 MET 315 HB3 0.00 -0.02 0.11 -0.04 2.03 2.07 2qbyB1 MET 315 HG2 0.04 0.08 0.19 -0.04 2.63 2.89 2qbyB1 MET 315 HG3 0.07 0.07 0.12 -0.04 2.56 2.78 2qbyB1 MET 315 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 2qbyB1 TYR 316 H -0.00 0.36 -0.51 -0.55 8.29 7.59 2qbyB1 TYR 316 HA -0.02 0.11 0.64 -0.75 4.56 4.53 2qbyB1 TYR 316 HB2 0.00 0.02 0.00 -0.04 3.06 3.04 2qbyB1 TYR 316 HB3 -0.54 0.13 0.19 -0.04 2.98 2.73 2qbyB1 TYR 316 HD2 -0.24 0.09 -0.10 -0.04 7.15 6.85 2qbyB1 TYR 316 HE2 0.14 0.01 -0.00 -0.04 6.85 6.95 2qbyB1 THR 317 H -0.28 0.72 0.13 -0.55 8.28 8.30 2qbyB1 THR 317 HA -0.46 -0.05 0.40 -0.75 4.39 3.53 2qbyB1 THR 317 HB -0.17 -0.02 0.06 -0.04 4.32 4.15 2qbyB1 THR 317 HG23 -0.21 -0.02 0.07 -0.04 1.22 1.02 2qbyB1 ASP 318 H -0.16 0.18 -0.93 -0.55 8.40 6.95 2qbyB1 ASP 318 HA -0.12 0.06 0.65 -0.75 4.63 4.47 2qbyB1 ASP 318 HB2 -0.08 0.05 0.12 -0.04 2.71 2.76 2qbyB1 ASP 318 HB3 -0.09 0.01 -0.05 -0.04 2.70 2.53 2qbyB1 LEU 319 H -0.12 0.42 0.02 -0.55 8.37 8.14 2qbyB1 LEU 319 HA -0.13 0.03 0.42 -0.75 4.35 3.92 2qbyB1 LEU 319 HB2 -0.03 0.08 0.19 -0.04 1.64 1.83 2qbyB1 LEU 319 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2qbyB1 LEU 319 HG -0.05 -0.05 0.04 -0.04 1.64 1.55 2qbyB1 LEU 319 HD13 0.01 0.04 0.13 -0.04 0.93 1.07 2qbyB1 LEU 319 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2qbyB1 CYS 320 H -0.29 0.48 -0.22 -0.55 8.50 7.92 2qbyB1 CYS 320 HA -0.10 0.04 0.32 -0.75 4.58 4.08 2qbyB1 CYS 320 HB2 -0.27 0.01 0.03 -0.04 2.97 2.69 2qbyB1 CYS 320 HB3 -0.15 0.33 -0.18 -0.04 2.97 2.93 2qbyB1 ASN 321 H -0.15 0.32 -0.29 -0.55 8.53 7.86 2qbyB1 ASN 321 HA -0.07 -0.04 0.39 -0.75 4.76 4.29 2qbyB1 ASN 321 HB2 -0.11 0.18 0.24 -0.04 2.88 3.15 2qbyB1 ASN 321 HB3 -0.08 -0.07 0.03 -0.04 2.79 2.62 2qbyB1 ASN 321 HD21 -0.07 -0.10 0.04 -0.04 7.03 6.86 2qbyB1 ASN 321 HD22 -0.08 -0.05 0.06 -0.04 7.74 7.63 2qbyB1 LYS 322 H -0.17 0.53 -0.19 -0.55 8.42 8.04 2qbyB1 LYS 322 HA -0.20 -0.02 0.39 -0.75 4.32 3.74 2qbyB1 LYS 322 HB2 -0.34 0.07 0.13 -0.04 1.87 1.69 2qbyB1 LYS 322 HB3 -0.56 -0.03 0.03 -0.04 1.79 1.19 2qbyB1 LYS 322 HG2 -0.20 -0.04 0.04 -0.04 1.46 1.22 2qbyB1 LYS 322 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.26 2qbyB1 LYS 322 HD2 -0.17 0.02 -0.11 -0.04 1.69 1.38 2qbyB1 LYS 322 HD3 -0.20 -0.02 -0.02 -0.04 1.68 1.40 2qbyB1 LYS 322 HE2 -0.11 -0.03 -0.01 -0.04 2.99 2.80 2qbyB1 LYS 322 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.82 2qbyB1 PHE 323 H -0.05 0.37 -0.61 -0.55 8.34 7.50 2qbyB1 PHE 323 HA -0.04 0.14 0.88 -0.75 4.62 4.85 2qbyB1 PHE 323 HB2 -0.07 0.03 0.08 -0.04 3.15 3.15 2qbyB1 PHE 323 HB3 -0.03 -0.06 0.15 -0.04 3.06 3.07 2qbyB1 PHE 323 HD2 -0.06 0.04 -0.02 -0.04 7.28 7.20 2qbyB1 PHE 323 HE2 -0.11 -0.04 -0.03 -0.04 7.38 7.16 2qbyB1 PHE 323 HZ -0.15 -0.03 -0.04 -0.04 7.32 7.06 2qbyB1 LYS 324 H -0.01 0.28 -0.34 -0.55 8.42 7.79 2qbyB1 LYS 324 HA -0.00 -0.01 0.36 -0.75 4.32 3.91 2qbyB1 LYS 324 HB2 0.01 0.01 0.06 -0.04 1.87 1.90 2qbyB1 LYS 324 HB3 0.03 0.01 0.09 -0.04 1.79 1.87 2qbyB1 LYS 324 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2qbyB1 LYS 324 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2qbyB1 LYS 324 HD2 -0.01 0.09 0.07 -0.04 1.69 1.79 2qbyB1 LYS 324 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 2qbyB1 LYS 324 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2qbyB1 LYS 324 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.84 2qbyB1 GLN 325 H 0.00 0.30 -0.14 -0.55 8.47 8.08 2qbyB1 GLN 325 HA 0.05 0.00 0.63 -0.75 4.36 4.28 2qbyB1 GLN 325 HB2 0.06 0.34 -0.22 -0.04 2.15 2.29 2qbyB1 GLN 325 HB3 0.02 -0.07 -0.11 -0.04 2.02 1.82 2qbyB1 GLN 325 HG2 0.25 -0.04 -0.25 -0.04 2.40 2.32 2qbyB1 GLN 325 HG3 0.14 -0.12 0.06 -0.04 2.39 2.42 2qbyB1 GLN 325 HE21 0.15 -0.05 -0.02 -0.04 6.97 7.02 2qbyB1 GLN 325 HE22 0.71 -0.08 -0.06 -0.04 7.69 8.23 2qbyB1 LYS 326 H 0.07 0.10 0.07 -0.55 8.42 8.10 2qbyB1 LYS 326 HA 0.03 0.09 0.27 -0.75 4.32 3.96 2qbyB1 LYS 326 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 2qbyB1 LYS 326 HB3 0.07 -0.06 0.11 -0.04 1.79 1.87 2qbyB1 LYS 326 HG2 0.08 0.12 -0.34 -0.04 1.46 1.28 2qbyB1 LYS 326 HG3 0.05 0.03 0.00 -0.04 1.46 1.50 2qbyB1 LYS 326 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2qbyB1 LYS 326 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 2qbyB1 LYS 326 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.94 2qbyB1 LYS 326 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2qbyB1 PRO 327 HA 0.02 0.01 0.52 -0.51 4.44 4.48 2qbyB1 PRO 327 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.25 2qbyB1 PRO 327 HB3 -0.20 -0.03 0.12 -0.04 2.02 1.86 2qbyB1 PRO 327 HG2 -0.07 0.02 0.13 -0.04 2.03 2.07 2qbyB1 PRO 327 HG3 -0.15 0.08 0.14 -0.04 2.03 2.05 2qbyB1 PRO 327 HD2 0.01 0.01 0.20 -0.04 3.68 3.86 2qbyB1 PRO 327 HD3 -0.02 0.29 0.18 -0.04 3.65 4.06 2qbyB1 LEU 328 H 0.64 0.08 0.10 -0.55 8.37 8.65 2qbyB1 LEU 328 HA 0.18 0.12 0.50 -0.75 4.35 4.39 2qbyB1 LEU 328 HB2 0.41 -0.00 0.03 -0.04 1.64 2.04 2qbyB1 LEU 328 HB3 0.17 -0.04 -0.07 -0.04 1.64 1.66 2qbyB1 LEU 328 HG 0.06 0.12 -0.05 -0.04 1.64 1.74 2qbyB1 LEU 328 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2qbyB1 LEU 328 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2qbyB1 SER 329 H 0.12 0.09 0.13 -0.55 8.46 8.25 2qbyB1 SER 329 HA 0.16 0.18 0.35 -0.75 4.49 4.42 2qbyB1 SER 329 HB2 0.06 -0.05 0.16 -0.04 3.95 4.08 2qbyB1 SER 329 HB3 0.07 0.15 0.15 -0.04 3.93 4.26 2qbyB1 TYR 330 H 0.06 0.21 0.19 -0.55 8.29 8.21 2qbyB1 TYR 330 HA -0.63 0.15 0.46 -0.75 4.56 3.79 2qbyB1 TYR 330 HB2 -0.64 0.11 0.16 -0.04 3.06 2.65 2qbyB1 TYR 330 HB3 -0.20 -0.02 0.13 -0.04 2.98 2.85 2qbyB1 TYR 330 HD2 -0.45 0.03 -0.02 -0.04 7.15 6.68 2qbyB1 TYR 330 HE2 0.02 0.09 -0.17 -0.04 6.85 6.75 2qbyB1 ARG 331 H 0.03 0.09 -0.17 -0.55 8.46 7.85 2qbyB1 ARG 331 HA -0.14 0.10 0.40 -0.75 4.34 3.94 2qbyB1 ARG 331 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 2qbyB1 ARG 331 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.76 2qbyB1 ARG 331 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 2qbyB1 ARG 331 HG3 -0.04 0.02 -0.20 -0.04 1.67 1.41 2qbyB1 ARG 331 HD2 -0.07 -0.04 0.06 -0.04 3.22 3.13 2qbyB1 ARG 331 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 2qbyB1 ARG 332 H -0.01 0.05 -0.14 -0.55 8.46 7.81 2qbyB1 ARG 332 HA -0.05 0.05 0.45 -0.75 4.34 4.04 2qbyB1 ARG 332 HB2 0.02 -0.09 0.11 -0.04 1.90 1.90 2qbyB1 ARG 332 HB3 0.04 0.13 -0.10 -0.04 1.80 1.83 2qbyB1 ARG 332 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 2qbyB1 ARG 332 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 2qbyB1 ARG 332 HD2 -0.07 -0.05 0.20 -0.04 3.22 3.26 2qbyB1 ARG 332 HD3 -0.02 0.00 0.08 -0.04 3.22 3.24 2qbyB1 PHE 333 H 0.01 0.40 -0.58 -0.55 8.34 7.60 2qbyB1 PHE 333 HA -0.25 0.03 0.47 -0.75 4.62 4.11 2qbyB1 PHE 333 HB2 -0.05 0.11 -0.03 -0.04 3.15 3.14 2qbyB1 PHE 333 HB3 -0.37 0.06 0.22 -0.04 3.06 2.93 2qbyB1 PHE 333 HD2 -0.54 -0.02 -0.09 -0.04 7.28 6.59 2qbyB1 PHE 333 HE2 -0.30 0.03 -0.08 -0.04 7.38 7.00 2qbyB1 PHE 333 HZ -0.01 0.09 -0.19 -0.04 7.32 7.17 2qbyB1 SER 334 H -0.41 0.83 0.15 -0.55 8.46 8.48 2qbyB1 SER 334 HA -0.32 -0.02 0.29 -0.75 4.49 3.69 2qbyB1 SER 334 HB2 -0.72 0.03 0.14 -0.04 3.95 3.36 2qbyB1 SER 334 HB3 -0.27 0.07 0.08 -0.04 3.93 3.77 2qbyB1 ASP 335 H -0.19 0.38 -0.60 -0.55 8.40 7.44 2qbyB1 ASP 335 HA -0.11 0.01 0.54 -0.75 4.63 4.31 2qbyB1 ASP 335 HB2 -0.10 0.11 0.14 -0.04 2.71 2.82 2qbyB1 ASP 335 HB3 -0.06 -0.01 -0.04 -0.04 2.70 2.54 2qbyB1 ILE 336 H -0.23 0.57 0.06 -0.55 8.25 8.10 2qbyB1 ILE 336 HA -0.21 -0.01 0.38 -0.75 4.18 3.58 2qbyB1 ILE 336 HB -0.58 0.13 0.08 -0.04 1.89 1.49 2qbyB1 ILE 336 HG12 -0.32 -0.07 0.10 -0.04 1.49 1.15 2qbyB1 ILE 336 HG13 -0.28 0.23 0.12 -0.04 1.21 1.24 2qbyB1 ILE 336 HG23 -1.02 -0.01 -0.09 -0.04 0.93 -0.24 2qbyB1 ILE 336 HD13 -0.67 -0.02 -0.08 -0.04 0.88 0.07 2qbyB1 ILE 337 H -0.36 0.45 -0.67 -0.55 8.25 7.12 2qbyB1 ILE 337 HA -0.20 0.07 0.52 -0.75 4.18 3.82 2qbyB1 ILE 337 HB -0.23 0.17 0.12 -0.04 1.89 1.90 2qbyB1 ILE 337 HG12 -0.84 0.24 -0.19 -0.04 1.49 0.65 2qbyB1 ILE 337 HG13 -0.40 -0.06 -0.14 -0.04 1.21 0.56 2qbyB1 ILE 337 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 2qbyB1 ILE 337 HD13 -0.50 -0.00 -0.20 -0.04 0.88 0.14 2qbyB1 SER 338 H -0.13 0.70 0.21 -0.55 8.46 8.69 2qbyB1 SER 338 HA -0.04 -0.04 0.43 -0.75 4.49 4.09 2qbyB1 SER 338 HB2 -0.07 0.09 0.32 -0.04 3.95 4.25 2qbyB1 SER 338 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.84 2qbyB1 GLU 339 H -0.02 0.82 -0.41 -0.55 8.60 8.44 2qbyB1 GLU 339 HA 0.04 -0.00 0.37 -0.75 4.29 3.95 2qbyB1 GLU 339 HB2 0.06 -0.03 -0.05 -0.04 2.09 2.03 2qbyB1 GLU 339 HB3 0.13 0.10 0.03 -0.04 1.99 2.22 2qbyB1 GLU 339 HG2 0.51 0.04 -0.16 -0.04 2.34 2.69 2qbyB1 GLU 339 HG3 0.14 -0.04 0.03 -0.04 2.34 2.43 2qbyB1 LEU 340 H 0.06 0.43 -0.25 -0.55 8.37 8.06 2qbyB1 LEU 340 HA 0.28 0.06 0.57 -0.75 4.35 4.51 2qbyB1 LEU 340 HB2 -0.01 0.17 0.32 -0.04 1.64 2.07 2qbyB1 LEU 340 HB3 0.03 -0.16 -0.04 -0.04 1.64 1.43 2qbyB1 LEU 340 HG 0.07 0.10 0.07 -0.04 1.64 1.84 2qbyB1 LEU 340 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2qbyB1 LEU 340 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.83 2qbyB1 ASP 341 H 0.05 0.43 -0.45 -0.55 8.40 7.89 2qbyB1 ASP 341 HA 0.05 0.16 0.66 -0.75 4.63 4.74 2qbyB1 ASP 341 HB2 0.01 -0.14 -0.03 -0.04 2.71 2.51 2qbyB1 ASP 341 HB3 0.01 0.19 0.18 -0.04 2.70 3.04 2qbyB1 MET 342 H 0.03 0.35 -0.02 -0.55 8.47 8.28 2qbyB1 MET 342 HA -0.04 0.03 0.54 -0.75 4.52 4.30 2qbyB1 MET 342 HB2 -0.09 0.14 0.18 -0.04 2.15 2.33 2qbyB1 MET 342 HB3 -0.18 -0.04 0.08 -0.04 2.03 1.85 2qbyB1 MET 342 HG2 -0.04 0.09 0.07 -0.04 2.63 2.71 2qbyB1 MET 342 HG3 -0.08 -0.04 0.04 -0.04 2.56 2.44 2qbyB1 MET 342 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 2qbyB1 PHE 343 H 0.18 0.08 -0.84 -0.55 8.34 7.20 2qbyB1 PHE 343 HA -0.03 0.08 0.51 -0.75 4.62 4.43 2qbyB1 PHE 343 HB2 -0.01 0.06 0.17 -0.04 3.15 3.33 2qbyB1 PHE 343 HB3 -0.02 -0.01 -0.02 -0.04 3.06 2.96 2qbyB1 PHE 343 HD2 -0.02 0.14 0.05 -0.04 7.28 7.41 2qbyB1 PHE 343 HE2 -0.06 -0.04 -0.01 -0.04 7.38 7.22 2qbyB1 PHE 343 HZ -0.14 -0.03 0.00 -0.04 7.32 7.11 2qbyB1 GLY 344 H 0.09 0.26 -0.25 -0.55 8.43 7.98 2qbyB1 GLY 344 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 2qbyB1 GLY 344 HA3 0.05 0.07 0.56 -0.51 4.01 4.18 2qbyB1 ILE 345 H 0.09 0.32 0.12 -0.55 8.25 8.23 2qbyB1 ILE 345 HA 0.02 0.13 0.81 -0.75 4.18 4.38 2qbyB1 ILE 345 HB 0.02 0.05 0.12 -0.04 1.89 2.04 2qbyB1 ILE 345 HG12 0.05 0.02 -0.29 -0.04 1.49 1.23 2qbyB1 ILE 345 HG13 -0.10 0.02 -0.01 -0.04 1.21 1.08 2qbyB1 ILE 345 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2qbyB1 ILE 345 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.72 2qbyB1 VAL 346 H 0.04 0.23 0.13 -0.55 8.24 8.09 2qbyB1 VAL 346 HA 0.02 0.31 1.01 -0.75 4.13 4.72 2qbyB1 VAL 346 HB 0.02 -0.06 -0.08 -0.04 2.12 1.97 2qbyB1 VAL 346 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 2qbyB1 VAL 346 HG23 0.01 -0.02 -0.37 -0.04 0.95 0.53 2qbyB1 LYS 347 H 0.03 0.28 0.23 -0.55 8.42 8.41 2qbyB1 LYS 347 HA 0.02 0.15 0.85 -0.75 4.32 4.59 2qbyB1 LYS 347 HB2 0.02 0.08 -0.10 -0.04 1.87 1.84 2qbyB1 LYS 347 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 2qbyB1 LYS 347 HG2 0.03 0.12 -0.31 -0.04 1.46 1.26 2qbyB1 LYS 347 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2qbyB1 LYS 347 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2qbyB1 LYS 347 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.51 2qbyB1 LYS 347 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 2qbyB1 LYS 347 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2qbyB1 ILE 348 H 0.02 0.15 0.13 -0.55 8.25 8.01 2qbyB1 ILE 348 HA 0.05 0.35 0.81 -0.75 4.18 4.63 2qbyB1 ILE 348 HB 0.02 -0.04 0.11 -0.04 1.89 1.94 2qbyB1 ILE 348 HG12 0.01 -0.12 0.05 -0.04 1.49 1.39 2qbyB1 ILE 348 HG13 -0.00 0.02 0.07 -0.04 1.21 1.26 2qbyB1 ILE 348 HG23 0.01 0.06 0.08 -0.04 0.93 1.04 2qbyB1 ILE 348 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.68 2qbyB1 ARG 349 H 0.11 0.30 0.23 -0.55 8.46 8.55 2qbyB1 ARG 349 HA 0.06 0.19 0.76 -0.75 4.34 4.60 2qbyB1 ARG 349 HB2 0.19 -0.05 -0.04 -0.04 1.90 1.95 2qbyB1 ARG 349 HB3 0.07 0.02 0.08 -0.04 1.80 1.92 2qbyB1 ARG 349 HG2 0.05 0.08 -0.15 -0.04 1.67 1.60 2qbyB1 ARG 349 HG3 0.11 0.00 -0.13 -0.04 1.67 1.62 2qbyB1 ARG 349 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.09 2qbyB1 ARG 349 HD3 0.03 -0.07 -0.09 -0.04 3.22 3.05 2qbyB1 ILE 350 H 0.08 0.22 0.02 -0.55 8.25 8.02 2qbyB1 ILE 350 HA 0.08 0.28 0.68 -0.75 4.18 4.47 2qbyB1 ILE 350 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 2qbyB1 ILE 350 HG12 0.02 0.07 0.29 -0.04 1.49 1.82 2qbyB1 ILE 350 HG13 0.02 0.00 -0.24 -0.04 1.21 0.95 2qbyB1 ILE 350 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 2qbyB1 ILE 350 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.77 2qbyB1 ILE 351 H 0.17 0.42 0.18 -0.55 8.25 8.47 2qbyB1 ILE 351 HA 0.07 0.13 0.62 -0.75 4.18 4.25 2qbyB1 ILE 351 HB 0.22 -0.01 0.13 -0.04 1.89 2.19 2qbyB1 ILE 351 HG12 0.08 0.03 -0.08 -0.04 1.49 1.48 2qbyB1 ILE 351 HG13 0.28 -0.05 -0.04 -0.04 1.21 1.37 2qbyB1 ILE 351 HG23 0.06 0.01 -0.18 -0.04 0.93 0.79 2qbyB1 ILE 351 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 2qbyB1 ASN 352 H 0.04 0.26 0.24 -0.55 8.53 8.53 2qbyB1 ASN 352 HA 0.03 -0.27 0.97 -0.75 4.76 4.74 2qbyB1 ASN 352 HB2 0.03 0.08 0.02 -0.04 2.88 2.97 2qbyB1 ASN 352 HB3 0.02 0.04 0.14 -0.04 2.79 2.95 2qbyB1 ASN 352 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 2qbyB1 ASN 352 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 2qbyB1 ARG 353 H 0.03 0.04 0.12 -0.55 8.46 8.10 2qbyB1 ARG 353 HA 0.02 0.18 0.88 -0.75 4.34 4.67 2qbyB1 ARG 353 HB2 0.03 0.12 -0.28 -0.04 1.90 1.73 2qbyB1 ARG 353 HB3 0.02 -0.01 -0.16 -0.04 1.80 1.62 2qbyB1 ARG 353 HG2 0.03 0.06 -0.20 -0.04 1.67 1.51 2qbyB1 ARG 353 HG3 0.04 -0.12 -0.53 -0.04 1.67 1.03 2qbyB1 ARG 353 HD2 0.04 0.18 -0.14 -0.04 3.22 3.25 2qbyB1 ARG 353 HD3 0.03 -0.00 -0.09 -0.04 3.22 3.11 2qbyB1 GLY 354 H 0.01 0.21 0.01 -0.55 8.43 8.11 2qbyB1 GLY 354 HA2 0.01 0.07 0.22 -0.51 4.01 3.80 2qbyB1 GLY 354 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 2qbyB1 ARG 355 H 0.01 0.14 0.11 -0.55 8.46 8.17 2qbyB1 ARG 355 HA 0.01 0.11 0.42 -0.75 4.34 4.13 2qbyB1 ARG 355 HB2 0.01 -0.04 0.15 -0.04 1.90 1.97 2qbyB1 ARG 355 HB3 0.01 0.05 0.00 -0.04 1.80 1.81 2qbyB1 ARG 355 HG2 0.01 0.03 0.14 -0.04 1.67 1.81 2qbyB1 ARG 355 HG3 0.01 -0.00 0.08 -0.04 1.67 1.71 2qbyB1 ARG 355 HD2 0.00 -0.02 0.03 -0.04 3.22 3.20 2qbyB1 ARG 355 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 2qbyB1 ALA 356 H 0.01 -0.05 -0.76 -0.55 8.40 7.05 2qbyB1 ALA 356 HA 0.01 0.17 0.60 -0.75 4.34 4.37 2qbyB1 ALA 356 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.34 2qbyB1 GLY 357 H 0.01 0.18 -0.48 -0.55 8.43 7.60 2qbyB1 GLY 357 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 2qbyB1 GLY 357 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2qbyB1 GLY 358 H 0.01 0.10 0.01 -0.55 8.43 8.01 2qbyB1 GLY 358 HA2 0.03 0.23 0.30 -0.51 4.01 4.06 2qbyB1 GLY 358 HA3 0.02 -0.93 0.45 -0.51 4.01 3.05 2qbyB1 VAL 359 H 0.03 -0.01 0.35 -0.55 8.24 8.07 2qbyB1 VAL 359 HA 0.02 0.00 0.31 -0.75 4.13 3.70 2qbyB1 VAL 359 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 2qbyB1 VAL 359 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 2qbyB1 VAL 359 HG23 0.00 0.03 -0.08 -0.04 0.95 0.87 2qbyB1 LYS 360 H 0.02 0.32 0.17 -0.55 8.42 8.38 2qbyB1 LYS 360 HA -0.10 0.16 0.84 -0.75 4.32 4.47 2qbyB1 LYS 360 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2qbyB1 LYS 360 HB3 -0.61 -0.02 -0.06 -0.04 1.79 1.06 2qbyB1 LYS 360 HG2 -0.11 -0.09 0.11 -0.04 1.46 1.33 2qbyB1 LYS 360 HG3 -0.03 0.22 -0.12 -0.04 1.46 1.49 2qbyB1 LYS 360 HD2 0.15 -0.03 -0.03 -0.04 1.69 1.73 2qbyB1 LYS 360 HD3 0.01 -0.09 0.01 -0.04 1.68 1.56 2qbyB1 LYS 360 HE2 0.02 -0.05 0.01 -0.04 2.99 2.92 2qbyB1 LYS 360 HE3 0.02 0.16 -0.02 -0.04 2.99 3.11 2qbyB1 LYS 361 H -0.15 0.12 0.17 -0.55 8.42 8.00 2qbyB1 LYS 361 HA -0.07 0.23 0.85 -0.75 4.32 4.58 2qbyB1 LYS 361 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 2qbyB1 LYS 361 HB3 -0.05 -0.11 0.15 -0.04 1.79 1.75 2qbyB1 LYS 361 HG2 -0.03 0.10 0.05 -0.04 1.46 1.55 2qbyB1 LYS 361 HG3 -0.02 0.04 0.11 -0.04 1.46 1.55 2qbyB1 LYS 361 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.62 2qbyB1 LYS 361 HD3 -0.06 -0.07 0.03 -0.04 1.68 1.54 2qbyB1 LYS 361 HE2 -0.05 0.02 0.02 -0.04 2.99 2.93 2qbyB1 LYS 361 HE3 -0.04 0.01 0.03 -0.04 2.99 2.94 2qbyB1 TYR 362 H 0.08 0.62 0.38 -0.55 8.29 8.81 2qbyB1 TYR 362 HA 0.05 0.23 0.98 -0.75 4.56 5.06 2qbyB1 TYR 362 HB2 0.02 -0.09 0.02 -0.04 3.06 2.97 2qbyB1 TYR 362 HB3 0.03 0.04 0.04 -0.04 2.98 3.04 2qbyB1 TYR 362 HD2 0.03 -0.00 -0.31 -0.04 7.15 6.83 2qbyB1 TYR 362 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 2qbyB1 ALA 363 H 0.20 0.48 0.28 -0.55 8.40 8.81 2qbyB1 ALA 363 HA 0.07 0.24 0.76 -0.75 4.34 4.65 2qbyB1 ALA 363 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 2qbyB1 LEU 364 H 0.04 0.46 0.25 -0.55 8.37 8.58 2qbyB1 LEU 364 HA 0.04 0.18 0.90 -0.75 4.35 4.71 2qbyB1 LEU 364 HB2 0.03 -0.05 0.10 -0.04 1.64 1.67 2qbyB1 LEU 364 HB3 0.02 0.10 -0.06 -0.04 1.64 1.66 2qbyB1 LEU 364 HG 0.04 -0.08 -0.14 -0.04 1.64 1.42 2qbyB1 LEU 364 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 2qbyB1 LEU 364 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2qbyB1 VAL 365 H 0.03 0.22 0.07 -0.55 8.24 8.01 2qbyB1 VAL 365 HA 0.02 0.18 0.77 -0.75 4.13 4.35 2qbyB1 VAL 365 HB 0.03 -0.09 0.09 -0.04 2.12 2.11 2qbyB1 VAL 365 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2qbyB1 VAL 365 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 2qbyB1 GLU 366 H 0.02 0.62 0.28 -0.55 8.60 8.97 2qbyB1 GLU 366 HA 0.01 0.04 0.16 -0.75 4.29 3.75 2qbyB1 GLU 366 HB2 0.01 0.21 0.10 -0.04 2.09 2.38 2qbyB1 GLU 366 HB3 0.01 -0.15 0.20 -0.04 1.99 2.01 2qbyB1 GLU 366 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2qbyB1 GLU 366 HG3 0.01 -0.06 -0.16 -0.04 2.34 2.09 2qbyB1 ASP 367 H 0.01 0.04 0.00 -0.55 8.40 7.90 2qbyB1 ASP 367 HA 0.01 0.35 0.98 -0.75 4.63 5.21 2qbyB1 ASP 367 HB2 0.01 0.10 0.06 -0.04 2.71 2.84 2qbyB1 ASP 367 HB3 0.01 -0.27 0.06 -0.04 2.70 2.46 2qbyB1 LYS 368 H 0.02 0.04 -0.26 -0.55 8.42 7.66 2qbyB1 LYS 368 HA 0.02 0.03 0.34 -0.75 4.32 3.96 2qbyB1 LYS 368 HB2 0.02 0.13 -0.26 -0.04 1.87 1.72 2qbyB1 LYS 368 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 2qbyB1 LYS 368 HG2 0.03 -0.02 0.11 -0.04 1.46 1.53 2qbyB1 LYS 368 HG3 0.02 0.08 0.04 -0.04 1.46 1.56 2qbyB1 LYS 368 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2qbyB1 LYS 368 HD3 0.02 0.06 0.06 -0.04 1.68 1.78 2qbyB1 LYS 368 HE2 0.03 0.16 0.09 -0.04 2.99 3.23 2qbyB1 LYS 368 HE3 0.03 -0.13 0.07 -0.04 2.99 2.91 2qbyB1 GLU 369 H 0.01 1.20 0.17 -0.55 8.60 9.43 2qbyB1 GLU 369 HA 0.02 0.12 0.45 -0.75 4.29 4.13 2qbyB1 GLU 369 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 2qbyB1 GLU 369 HB3 0.01 0.00 0.03 -0.04 1.99 2.00 2qbyB1 GLU 369 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 2qbyB1 GLU 369 HG3 0.01 0.11 0.15 -0.04 2.34 2.57 2qbyB1 LYS 370 H 0.01 0.13 -0.11 -0.55 8.42 7.89 2qbyB1 LYS 370 HA 0.01 0.13 0.45 -0.75 4.32 4.16 2qbyB1 LYS 370 HB2 0.00 -0.11 0.08 -0.04 1.87 1.80 2qbyB1 LYS 370 HB3 -0.00 0.08 -0.05 -0.04 1.79 1.78 2qbyB1 LYS 370 HG2 0.00 0.05 0.02 -0.04 1.46 1.48 2qbyB1 LYS 370 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2qbyB1 LYS 370 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 2qbyB1 LYS 370 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 2qbyB1 LYS 370 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2qbyB1 LYS 370 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 2qbyB1 VAL 371 H 0.01 -0.03 -0.35 -0.55 8.24 7.32 2qbyB1 VAL 371 HA -0.00 0.10 0.15 -0.75 4.13 3.62 2qbyB1 VAL 371 HB 0.02 0.07 -0.07 -0.04 2.12 2.11 2qbyB1 VAL 371 HG13 0.01 0.04 -0.11 -0.04 0.97 0.86 2qbyB1 VAL 371 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2qbyB1 LEU 372 H 0.03 0.37 -0.38 -0.55 8.37 7.84 2qbyB1 LEU 372 HA 0.06 0.02 0.39 -0.75 4.35 4.06 2qbyB1 LEU 372 HB2 0.04 0.17 0.16 -0.04 1.64 1.97 2qbyB1 LEU 372 HB3 0.03 0.06 0.12 -0.04 1.64 1.81 2qbyB1 LEU 372 HG 0.04 -0.03 -0.12 -0.04 1.64 1.50 2qbyB1 LEU 372 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2qbyB1 LEU 372 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 2qbyB1 ARG 373 H 0.02 0.44 -0.18 -0.55 8.46 8.20 2qbyB1 ARG 373 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 2qbyB1 ARG 373 HB2 0.01 0.19 0.20 -0.04 1.90 2.25 2qbyB1 ARG 373 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 2qbyB1 ARG 373 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 2qbyB1 ARG 373 HG3 0.02 0.30 0.15 -0.04 1.67 2.09 2qbyB1 ARG 373 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 2qbyB1 ARG 373 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2qbyB1 ALA 374 H 0.01 0.43 -0.24 -0.55 8.40 8.06 2qbyB1 ALA 374 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 2qbyB1 ALA 374 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2qbyB1 LEU 375 H 0.03 0.65 -0.08 -0.55 8.37 8.42 2qbyB1 LEU 375 HA -0.08 0.04 0.43 -0.75 4.35 3.99 2qbyB1 LEU 375 HB2 0.12 0.06 0.18 -0.04 1.64 1.96 2qbyB1 LEU 375 HB3 0.35 -0.03 -0.05 -0.04 1.64 1.86 2qbyB1 LEU 375 HG 0.02 0.02 -0.06 -0.04 1.64 1.59 2qbyB1 LEU 375 HD13 0.11 -0.03 -0.16 -0.04 0.93 0.81 2qbyB1 LEU 375 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2qbyB1 ASN 376 H 0.11 0.76 -0.01 -0.55 8.53 8.85 2qbyB1 ASN 376 HA 0.25 0.00 0.41 -0.75 4.76 4.67 2qbyB1 ASN 376 HB2 0.07 0.09 0.18 -0.04 2.88 3.17 2qbyB1 ASN 376 HB3 0.08 -0.04 0.00 -0.04 2.79 2.79 2qbyB1 ASN 376 HD21 0.04 -0.06 -0.08 -0.04 7.03 6.89 2qbyB1 ASN 376 HD22 0.04 -0.03 -0.07 -0.04 7.74 7.65 2qbyB1 GLU 377 H 0.04 0.67 -0.01 -0.55 8.60 8.75 2qbyB1 GLU 377 HA 0.03 -0.04 0.33 -0.75 4.29 3.86 2qbyB1 GLU 377 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 2qbyB1 GLU 377 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.88 2qbyB1 GLU 377 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2qbyB1 GLU 377 HG3 0.01 0.14 0.05 -0.04 2.34 2.50 2qbyB1 THR 378 H -0.05 0.47 -0.46 -0.55 8.28 7.70 2qbyB1 THR 378 HA -0.08 -0.03 0.32 -0.75 4.39 3.84 2qbyB1 THR 378 HB -0.17 0.04 0.09 -0.04 4.32 4.25 2qbyB1 THR 378 HG23 -0.61 0.10 0.07 -0.04 1.22 0.74 2qbyB1 PHE 379 H -0.01 0.57 0.03 -0.55 8.34 8.37 2qbyB1 PHE 379 HA -0.02 0.03 0.48 -0.75 4.62 4.35 2qbyB1 PHE 379 HB2 0.01 0.10 0.17 -0.04 3.15 3.39 2qbyB1 PHE 379 HB3 -0.00 -0.04 0.01 -0.04 3.06 2.99 2qbyB1 PHE 379 HD2 -0.04 0.07 -0.08 -0.04 7.28 7.19 2qbyB1 PHE 379 HE2 -0.03 -0.06 -0.07 -0.04 7.38 7.18 2qbyB1 PHE 379 HZ 0.01 -0.10 -0.17 -0.04 7.32 7.02 2qbyB1 GLU 380 H 0.12 0.50 -0.26 -0.55 8.60 8.42 2qbyB1 GLU 380 HA 0.08 0.05 0.21 -0.75 4.29 3.88 2qbyB1 GLU 380 HB2 0.05 0.05 0.03 -0.04 2.09 2.18 2qbyB1 GLU 380 HB3 0.05 -0.05 -0.03 -0.04 1.99 1.91 2qbyB1 GLU 380 HG2 0.07 -0.05 -0.05 -0.04 2.34 2.27 2qbyB1 GLU 380 HG3 0.11 0.25 -0.00 -0.04 2.34 2.66 2qbyB1 ASP 381 H 0.02 0.48 -0.13 -0.55 8.40 8.22 2qbyB1 ASP 381 HA 0.01 0.03 0.37 -0.75 4.63 4.30 2qbyB1 ASP 381 HB2 -0.01 0.09 0.10 -0.04 2.71 2.84 2qbyB1 ASP 381 HB3 -0.00 -0.07 0.03 -0.04 2.70 2.62 2qbyB1 SER 382 H 0.01 0.38 -0.41 -0.55 8.46 7.90 2qbyB1 SER 382 HA 0.01 0.01 0.59 -0.75 4.49 4.35 2qbyB1 SER 382 HB2 0.02 -0.10 0.23 -0.04 3.95 4.05 2qbyB1 SER 382 HB3 -0.01 -0.05 0.13 -0.04 3.93 3.96 2qbyB1 ILE 383 H 0.03 0.33 -1.13 -0.55 8.25 6.93 2qbyB1 ILE 383 HA 0.03 -0.06 0.07 -0.75 4.18 3.47 2qbyB1 ILE 383 HB 0.03 -0.12 0.14 -0.04 1.89 1.90 2qbyB1 ILE 383 HG12 0.05 0.17 -0.16 -0.04 1.49 1.51 2qbyB1 ILE 383 HG13 0.04 -0.03 0.17 -0.04 1.21 1.35 2qbyB1 ILE 383 HG23 0.05 0.07 0.16 -0.04 0.93 1.17 2qbyB1 ILE 383 HD13 0.06 -0.05 -0.01 -0.04 0.88 0.84 2qbyB1 SER 384 H 0.02 0.16 -0.00 -0.55 8.46 8.09 2qbyB1 SER 384 HA 0.02 0.03 0.02 -0.75 4.49 3.80 2qbyB1 SER 384 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2qbyB1 SER 384 HB3 0.02 0.47 0.53 -0.04 3.93 4.91