============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 2 0.900 -8.732 17.985 20.465 -99.200 -91.000 PHE 6 1.000 -7.634 8.993 25.422 -99.200 -91.000 PHE 12 1.000 -17.832 3.556 21.531 -99.200 -91.000 TRP 20 1.040 2.395 3.735 9.702 -99.200 -91.000 TRP6 20 1.020 3.387 4.781 7.828 -99.200 -91.000 TYR 26 0.840 2.341 21.356 -1.953 -99.200 -91.000 TYR 39 0.840 -0.746 20.775 2.058 -99.200 -91.000 TYR 60 0.840 -12.636 2.450 17.419 -99.200 -91.000 HIS 80 0.900 -14.861 -4.466 -7.792 -99.200 -91.000 HIS 83 0.900 -15.342 -4.025 4.408 -99.200 -91.000 PHE 85 1.000 -6.633 -9.120 1.073 -99.200 -91.000 TYR 112 0.840 -13.108 -14.713 -6.664 -99.200 -91.000 TYR 125 0.840 -24.757 -16.786 -2.014 -99.200 -91.000 PHE 131 1.000 -22.427 -2.906 -2.735 -99.200 -91.000 TYR 136 0.840 -28.114 -14.173 -1.684 -99.200 -91.000 TYR 152 0.840 -19.248 -8.223 14.757 -99.200 -91.000 TYR 167 0.840 -11.117 6.997 7.548 -99.200 -91.000 PHE 182 1.000 -5.154 19.887 5.126 -99.200 -91.000 PHE 219 1.000 -25.623 11.755 -4.239 -99.200 -91.000 TYR 249 0.840 -19.685 18.737 -4.376 -99.200 -91.000 TYR 251 0.840 -17.076 15.041 -9.772 -99.200 -91.000 PHE 253 1.000 -16.213 9.520 -14.478 -99.200 -91.000 TYR 256 0.840 -18.801 -0.373 -6.973 -99.200 -91.000 TYR 282 0.840 -14.168 1.433 -4.041 -99.200 -91.000 PHE 287 1.000 -5.541 13.905 -7.210 -99.200 -91.000 TYR 288 0.840 -12.658 13.663 -13.682 -99.200 -91.000 PHE 305 1.000 -7.725 11.651 -3.002 -99.200 -91.000 HIS 307 0.900 -4.172 6.539 -2.423 -99.200 -91.000 PHE 315 1.000 -1.047 -4.233 -9.631 -99.200 -91.000 HIS 316 0.900 -10.817 -7.365 -10.648 -99.200 -91.000 TYR 317 0.840 -12.298 -4.178 -12.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0bB1 MET 1 HA 0.08 -0.19 0.03 -0.75 4.52 3.69 1j0bB1 MET 1 HB2 0.02 -0.00 -0.01 -0.04 2.15 2.12 1j0bB1 MET 1 HB3 0.02 0.00 -0.09 -0.04 2.03 1.92 1j0bB1 MET 1 HG2 0.17 0.03 -0.06 -0.04 2.63 2.72 1j0bB1 MET 1 HG3 0.23 -0.01 -0.10 -0.04 2.56 2.63 1j0bB1 MET 1 HE3 0.12 -0.06 0.05 -0.04 2.10 2.17 1j0bB1 HIS 2 H 0.17 -0.02 0.06 -0.55 8.41 8.09 1j0bB1 HIS 2 HA 0.02 0.22 0.52 -0.75 4.63 4.64 1j0bB1 HIS 2 HB2 0.03 0.11 0.12 -0.04 3.26 3.48 1j0bB1 HIS 2 HB3 0.05 -0.16 0.11 -0.04 3.20 3.15 1j0bB1 HIS 2 HD2 0.01 0.07 0.02 -0.04 6.97 7.02 1j0bB1 HIS 2 HE1 0.02 0.00 0.05 -0.04 7.75 7.78 1j0bB1 PRO 3 HA 0.12 0.09 0.36 -0.51 4.44 4.49 1j0bB1 PRO 3 HB2 0.13 -0.06 0.14 -0.04 2.28 2.46 1j0bB1 PRO 3 HB3 0.05 0.05 0.09 -0.04 2.02 2.16 1j0bB1 PRO 3 HG2 -0.18 0.05 0.11 -0.04 2.03 1.96 1j0bB1 PRO 3 HG3 -0.11 0.08 0.13 -0.04 2.03 2.09 1j0bB1 PRO 3 HD2 -1.51 0.07 0.19 -0.04 3.68 2.39 1j0bB1 PRO 3 HD3 -0.37 0.25 0.26 -0.04 3.65 3.75 1j0bB1 LYS 4 H 0.53 0.13 -0.11 -0.55 8.42 8.41 1j0bB1 LYS 4 HA 0.12 0.07 0.36 -0.75 4.32 4.12 1j0bB1 LYS 4 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 1j0bB1 LYS 4 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.68 1j0bB1 LYS 4 HG2 -0.01 0.01 -0.29 -0.04 1.46 1.13 1j0bB1 LYS 4 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1j0bB1 LYS 4 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1j0bB1 LYS 4 HD3 -0.10 0.06 -0.01 -0.04 1.68 1.59 1j0bB1 LYS 4 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1j0bB1 LYS 4 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1j0bB1 ILE 5 H 0.05 0.06 -0.14 -0.55 8.25 7.68 1j0bB1 ILE 5 HA 0.03 0.07 0.30 -0.75 4.18 3.82 1j0bB1 ILE 5 HB 0.12 -0.04 0.10 -0.04 1.89 2.02 1j0bB1 ILE 5 HG12 -0.01 0.05 0.01 -0.04 1.49 1.50 1j0bB1 ILE 5 HG13 -0.08 -0.04 0.01 -0.04 1.21 1.05 1j0bB1 ILE 5 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1j0bB1 ILE 5 HD13 0.01 0.05 0.00 -0.04 0.88 0.90 1j0bB1 PHE 6 H 0.27 0.65 -0.25 -0.55 8.34 8.46 1j0bB1 PHE 6 HA 0.06 -0.03 0.35 -0.75 4.62 4.25 1j0bB1 PHE 6 HB2 0.05 -0.03 -0.07 -0.04 3.15 3.06 1j0bB1 PHE 6 HB3 0.06 0.22 0.09 -0.04 3.06 3.39 1j0bB1 PHE 6 HD2 0.04 0.02 -0.03 -0.04 7.28 7.26 1j0bB1 PHE 6 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.31 1j0bB1 PHE 6 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1j0bB1 ALA 7 H 0.23 0.60 -0.03 -0.55 8.40 8.65 1j0bB1 ALA 7 HA -0.28 -0.06 0.33 -0.75 4.34 3.57 1j0bB1 ALA 7 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 1j0bB1 LEU 8 H -0.02 0.39 -0.42 -0.55 8.37 7.77 1j0bB1 LEU 8 HA -0.06 0.10 0.69 -0.75 4.35 4.33 1j0bB1 LEU 8 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1j0bB1 LEU 8 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1j0bB1 LEU 8 HG 0.00 0.08 -0.08 -0.04 1.64 1.60 1j0bB1 LEU 8 HD13 -0.00 -0.04 -0.11 -0.04 0.93 0.74 1j0bB1 LEU 8 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.86 1j0bB1 LEU 9 H -0.09 0.67 0.10 -0.55 8.37 8.51 1j0bB1 LEU 9 HA 0.18 0.12 0.93 -0.75 4.35 4.83 1j0bB1 LEU 9 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1j0bB1 LEU 9 HB3 0.17 -0.05 0.01 -0.04 1.64 1.73 1j0bB1 LEU 9 HG 0.03 0.08 -0.11 -0.04 1.64 1.60 1j0bB1 LEU 9 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 1j0bB1 LEU 9 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.69 1j0bB1 ALA 10 H -0.32 0.64 0.09 -0.55 8.40 8.27 1j0bB1 ALA 10 HA -0.16 0.01 0.26 -0.75 4.34 3.69 1j0bB1 ALA 10 HB3 -0.62 0.01 -0.01 -0.04 1.41 0.75 1j0bB1 LYS 11 H -0.24 0.11 -0.74 -0.55 8.42 6.99 1j0bB1 LYS 11 HA -0.18 0.05 0.52 -0.75 4.32 3.95 1j0bB1 LYS 11 HB2 -0.27 -0.04 0.03 -0.04 1.87 1.54 1j0bB1 LYS 11 HB3 -0.50 0.08 -0.00 -0.04 1.79 1.32 1j0bB1 LYS 11 HG2 -1.08 0.01 -0.36 -0.04 1.46 -0.01 1j0bB1 LYS 11 HG3 -0.34 -0.05 -0.05 -0.04 1.46 0.97 1j0bB1 LYS 11 HD2 -0.33 -0.05 -0.03 -0.04 1.69 1.24 1j0bB1 LYS 11 HD3 -0.23 -0.06 -0.01 -0.04 1.68 1.34 1j0bB1 LYS 11 HE2 -0.34 0.03 0.00 -0.04 2.99 2.64 1j0bB1 LYS 11 HE3 -0.61 0.06 0.01 -0.04 2.99 2.40 1j0bB1 PHE 12 H -0.14 0.48 -0.02 -0.55 8.34 8.10 1j0bB1 PHE 12 HA 0.03 0.10 0.60 -0.75 4.62 4.60 1j0bB1 PHE 12 HB2 0.04 0.05 0.12 -0.04 3.15 3.32 1j0bB1 PHE 12 HB3 0.11 -0.03 -0.06 -0.04 3.06 3.05 1j0bB1 PHE 12 HD2 -0.07 0.03 0.09 -0.04 7.28 7.28 1j0bB1 PHE 12 HE2 -0.06 0.03 0.00 -0.04 7.38 7.31 1j0bB1 PHE 12 HZ -0.05 0.22 -0.10 -0.04 7.32 7.35 1j0bB1 PRO 13 HA 0.07 0.05 0.42 -0.51 4.44 4.48 1j0bB1 PRO 13 HB2 0.05 0.07 -0.04 -0.04 2.28 2.32 1j0bB1 PRO 13 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 1j0bB1 PRO 13 HG2 0.13 -0.04 0.07 -0.04 2.03 2.15 1j0bB1 PRO 13 HG3 0.09 0.00 0.08 -0.04 2.03 2.17 1j0bB1 PRO 13 HD2 0.31 -0.01 0.18 -0.04 3.68 4.12 1j0bB1 PRO 13 HD3 0.10 0.23 0.27 -0.04 3.65 4.22 1j0bB1 ARG 14 H 0.03 0.21 0.23 -0.55 8.46 8.38 1j0bB1 ARG 14 HA -0.11 0.20 1.16 -0.75 4.34 4.84 1j0bB1 ARG 14 HB2 -0.89 0.00 -0.13 -0.04 1.90 0.84 1j0bB1 ARG 14 HB3 -0.40 0.07 -0.12 -0.04 1.80 1.31 1j0bB1 ARG 14 HG2 -0.10 0.03 -0.07 -0.04 1.67 1.49 1j0bB1 ARG 14 HG3 -0.17 -0.06 -0.58 -0.04 1.67 0.82 1j0bB1 ARG 14 HD2 -0.57 -0.02 -0.16 -0.04 3.22 2.42 1j0bB1 ARG 14 HD3 -0.45 -0.00 -0.12 -0.04 3.22 2.61 1j0bB1 VAL 15 H -0.15 0.61 0.33 -0.55 8.24 8.48 1j0bB1 VAL 15 HA -0.06 0.13 0.67 -0.75 4.13 4.11 1j0bB1 VAL 15 HB -0.09 -0.08 0.04 -0.04 2.12 1.95 1j0bB1 VAL 15 HG13 -0.06 -0.03 -0.32 -0.04 0.97 0.53 1j0bB1 VAL 15 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 1j0bB1 GLU 16 H -0.05 0.21 0.08 -0.55 8.60 8.30 1j0bB1 GLU 16 HA -0.07 0.05 0.67 -0.75 4.29 4.19 1j0bB1 GLU 16 HB2 -0.02 0.00 0.18 -0.04 2.09 2.21 1j0bB1 GLU 16 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 1j0bB1 GLU 16 HG2 -0.05 0.03 -0.18 -0.04 2.34 2.11 1j0bB1 GLU 16 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 1j0bB1 LEU 17 H -0.06 0.24 0.16 -0.55 8.37 8.17 1j0bB1 LEU 17 HA -0.02 0.19 0.66 -0.75 4.35 4.43 1j0bB1 LEU 17 HB2 -0.05 0.07 0.03 -0.04 1.64 1.65 1j0bB1 LEU 17 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.51 1j0bB1 LEU 17 HG -0.04 -0.06 -0.02 -0.04 1.64 1.49 1j0bB1 LEU 17 HD13 -0.05 0.04 -0.27 -0.04 0.93 0.62 1j0bB1 LEU 17 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.64 1j0bB1 ILE 18 H 0.01 0.18 -0.15 -0.55 8.25 7.73 1j0bB1 ILE 18 HA 0.11 0.24 0.92 -0.75 4.18 4.70 1j0bB1 ILE 18 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 1j0bB1 ILE 18 HG12 0.06 0.23 -0.07 -0.04 1.49 1.67 1j0bB1 ILE 18 HG13 -0.00 -0.16 -0.53 -0.04 1.21 0.47 1j0bB1 ILE 18 HG23 0.13 0.01 -0.02 -0.04 0.93 1.01 1j0bB1 ILE 18 HD13 -0.04 -0.05 -0.07 -0.04 0.88 0.68 1j0bB1 PRO 19 HA 0.09 0.19 0.76 -0.51 4.44 4.97 1j0bB1 PRO 19 HB2 0.04 0.01 -0.03 -0.04 2.28 2.26 1j0bB1 PRO 19 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 1j0bB1 PRO 19 HG2 0.10 -0.05 0.10 -0.04 2.03 2.14 1j0bB1 PRO 19 HG3 -0.08 0.03 0.03 -0.04 2.03 1.97 1j0bB1 PRO 19 HD2 0.34 0.16 0.23 -0.04 3.68 4.37 1j0bB1 PRO 19 HD3 0.09 0.16 0.06 -0.04 3.65 3.91 1j0bB1 TRP 20 H 0.98 0.00 0.05 -0.55 7.97 8.45 1j0bB1 TRP 20 HA -0.01 0.25 0.90 -0.75 4.62 5.01 1j0bB1 TRP 20 HB2 0.00 0.05 0.02 -0.04 3.23 3.26 1j0bB1 TRP 20 HB3 -0.00 -0.01 -0.10 -0.04 3.23 3.08 1j0bB1 TRP 20 HD1 -0.01 0.00 0.13 -0.04 7.22 7.29 1j0bB1 TRP 20 HE1 -0.01 0.10 -0.06 -0.04 10.20 10.19 1j0bB1 TRP 20 HE3 0.01 0.04 -0.05 -0.04 7.59 7.54 1j0bB1 TRP 20 HZ2 -0.00 0.17 0.08 -0.04 7.44 7.64 1j0bB1 TRP 20 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.09 1j0bB1 TRP 20 HH2 0.00 -0.08 0.03 -0.04 7.19 7.10 1j0bB1 GLU 21 H 0.06 0.18 0.09 -0.55 8.60 8.38 1j0bB1 GLU 21 HA -0.22 0.07 0.58 -0.75 4.29 3.97 1j0bB1 GLU 21 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 1j0bB1 GLU 21 HB3 -0.12 0.07 -0.05 -0.04 1.99 1.85 1j0bB1 GLU 21 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.22 1j0bB1 GLU 21 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1j0bB1 THR 22 H -0.51 0.08 0.04 -0.55 8.28 7.34 1j0bB1 THR 22 HA -1.59 0.10 0.42 -0.75 4.39 2.57 1j0bB1 THR 22 HB -0.45 0.26 0.06 -0.04 4.32 4.15 1j0bB1 THR 22 HG23 -0.58 -0.02 -0.10 -0.04 1.22 0.48 1j0bB1 PRO 23 HA -0.06 0.12 0.39 -0.51 4.44 4.38 1j0bB1 PRO 23 HB2 0.05 0.03 -0.08 -0.04 2.28 2.23 1j0bB1 PRO 23 HB3 0.05 0.09 0.10 -0.04 2.02 2.21 1j0bB1 PRO 23 HG2 -0.02 -0.14 0.10 -0.04 2.03 1.92 1j0bB1 PRO 23 HG3 0.11 0.06 0.07 -0.04 2.03 2.24 1j0bB1 PRO 23 HD2 -0.59 0.06 0.22 -0.04 3.68 3.33 1j0bB1 PRO 23 HD3 -0.52 0.23 0.20 -0.04 3.65 3.52 1j0bB1 ILE 24 H 0.03 0.28 0.13 -0.55 8.25 8.14 1j0bB1 ILE 24 HA 0.09 0.14 0.92 -0.75 4.18 4.58 1j0bB1 ILE 24 HB 0.08 0.01 0.12 -0.04 1.89 2.05 1j0bB1 ILE 24 HG12 0.08 -0.07 -0.08 -0.04 1.49 1.38 1j0bB1 ILE 24 HG13 0.02 0.07 -0.18 -0.04 1.21 1.08 1j0bB1 ILE 24 HG23 0.23 -0.02 -0.25 -0.04 0.93 0.85 1j0bB1 ILE 24 HD13 0.12 0.00 -0.03 -0.04 0.88 0.93 1j0bB1 GLN 25 H 0.15 0.78 0.32 -0.55 8.47 9.17 1j0bB1 GLN 25 HA 0.19 0.20 0.96 -0.75 4.36 4.96 1j0bB1 GLN 25 HB2 0.12 -0.07 0.01 -0.04 2.15 2.17 1j0bB1 GLN 25 HB3 0.11 0.09 0.09 -0.04 2.02 2.27 1j0bB1 GLN 25 HG2 0.10 0.05 -0.08 -0.04 2.40 2.42 1j0bB1 GLN 25 HG3 0.09 -0.06 -0.14 -0.04 2.39 2.25 1j0bB1 GLN 25 HE21 0.06 0.04 0.00 -0.04 6.97 7.03 1j0bB1 GLN 25 HE22 0.07 0.03 0.03 -0.04 7.69 7.78 1j0bB1 TYR 26 H 0.28 0.20 0.20 -0.55 8.29 8.42 1j0bB1 TYR 26 HA -0.03 0.13 0.86 -0.75 4.56 4.77 1j0bB1 TYR 26 HB2 0.25 0.02 0.00 -0.04 3.06 3.29 1j0bB1 TYR 26 HB3 0.09 0.00 0.13 -0.04 2.98 3.16 1j0bB1 TYR 26 HD2 -0.40 0.04 -0.07 -0.04 7.15 6.68 1j0bB1 TYR 26 HE2 -0.14 -0.04 -0.04 -0.04 6.85 6.59 1j0bB1 LEU 27 H -0.33 0.52 0.23 -0.55 8.37 8.24 1j0bB1 LEU 27 HA -0.26 0.23 0.91 -0.75 4.35 4.48 1j0bB1 LEU 27 HB2 -0.09 0.10 0.21 -0.04 1.64 1.81 1j0bB1 LEU 27 HB3 -0.09 -0.15 0.06 -0.04 1.64 1.42 1j0bB1 LEU 27 HG 0.04 0.03 -0.13 -0.04 1.64 1.54 1j0bB1 LEU 27 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.85 1j0bB1 LEU 27 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.70 1j0bB1 PRO 28 HA -0.44 0.08 0.34 -0.51 4.44 3.91 1j0bB1 PRO 28 HB2 -0.11 -0.00 0.13 -0.04 2.28 2.26 1j0bB1 PRO 28 HB3 -0.07 0.06 0.07 -0.04 2.02 2.04 1j0bB1 PRO 28 HG2 -0.08 0.08 0.10 -0.04 2.03 2.09 1j0bB1 PRO 28 HG3 -0.19 0.03 0.05 -0.04 2.03 1.88 1j0bB1 PRO 28 HD2 -0.19 0.10 0.23 -0.04 3.68 3.78 1j0bB1 PRO 28 HD3 -0.35 0.49 0.15 -0.04 3.65 3.90 1j0bB1 ASN 29 H -0.11 0.19 -0.06 -0.55 8.53 8.00 1j0bB1 ASN 29 HA -0.04 0.12 0.56 -0.75 4.76 4.64 1j0bB1 ASN 29 HB2 -0.04 0.06 0.09 -0.04 2.88 2.95 1j0bB1 ASN 29 HB3 -0.02 -0.01 -0.05 -0.04 2.79 2.67 1j0bB1 ASN 29 HD21 -0.02 0.05 0.02 -0.04 7.03 7.04 1j0bB1 ASN 29 HD22 -0.04 -0.16 -0.05 -0.04 7.74 7.45 1j0bB1 ILE 30 H -0.03 0.15 -0.06 -0.55 8.25 7.75 1j0bB1 ILE 30 HA 0.02 0.00 0.36 -0.75 4.18 3.80 1j0bB1 ILE 30 HB 0.11 0.08 0.03 -0.04 1.89 2.07 1j0bB1 ILE 30 HG12 0.06 -0.01 0.00 -0.04 1.49 1.49 1j0bB1 ILE 30 HG13 0.34 -0.02 -0.01 -0.04 1.21 1.48 1j0bB1 ILE 30 HG23 0.04 -0.00 0.02 -0.04 0.93 0.95 1j0bB1 ILE 30 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 1j0bB1 SER 31 H -0.07 0.14 -0.94 -0.55 8.46 7.05 1j0bB1 SER 31 HA -0.00 0.25 0.65 -0.75 4.49 4.64 1j0bB1 SER 31 HB2 -0.01 0.21 0.09 -0.04 3.95 4.20 1j0bB1 SER 31 HB3 0.12 -0.04 -0.13 -0.04 3.93 3.84 1j0bB1 ARG 32 H -0.01 0.30 0.12 -0.55 8.46 8.31 1j0bB1 ARG 32 HA 0.02 0.06 0.43 -0.75 4.34 4.09 1j0bB1 ARG 32 HB2 -0.00 0.07 0.24 -0.04 1.90 2.16 1j0bB1 ARG 32 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 1j0bB1 ARG 32 HG2 0.01 0.03 0.02 -0.04 1.67 1.68 1j0bB1 ARG 32 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1j0bB1 ARG 32 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1j0bB1 ARG 32 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1j0bB1 GLU 33 H -0.01 0.42 -0.04 -0.55 8.60 8.42 1j0bB1 GLU 33 HA -0.01 0.04 0.32 -0.75 4.29 3.89 1j0bB1 GLU 33 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1j0bB1 GLU 33 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 1j0bB1 GLU 33 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1j0bB1 GLU 33 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 1j0bB1 ILE 34 H -0.03 0.07 -0.02 -0.55 8.25 7.71 1j0bB1 ILE 34 HA -0.05 -0.06 0.27 -0.75 4.18 3.58 1j0bB1 ILE 34 HB -0.06 0.36 0.18 -0.04 1.89 2.33 1j0bB1 ILE 34 HG12 -0.13 -0.03 0.06 -0.04 1.49 1.35 1j0bB1 ILE 34 HG13 -0.09 -0.09 0.11 -0.04 1.21 1.10 1j0bB1 ILE 34 HG23 -0.08 -0.04 -0.29 -0.04 0.93 0.48 1j0bB1 ILE 34 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.52 1j0bB1 GLY 35 H -0.01 0.24 -0.67 -0.55 8.43 7.43 1j0bB1 GLY 35 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 1j0bB1 GLY 35 HA3 -0.01 0.10 0.81 -0.51 4.01 4.40 1j0bB1 ALA 36 H -0.01 0.07 0.02 -0.55 8.40 7.93 1j0bB1 ALA 36 HA 0.02 0.18 0.92 -0.75 4.34 4.71 1j0bB1 ALA 36 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.31 1j0bB1 ASP 37 H 0.05 0.38 0.23 -0.55 8.40 8.52 1j0bB1 ASP 37 HA 0.14 0.04 0.62 -0.75 4.63 4.68 1j0bB1 ASP 37 HB2 0.09 0.02 0.22 -0.04 2.71 3.00 1j0bB1 ASP 37 HB3 -0.27 -0.05 -0.01 -0.04 2.70 2.33 1j0bB1 VAL 38 H 0.06 0.20 0.17 -0.55 8.24 8.12 1j0bB1 VAL 38 HA 0.07 0.33 1.08 -0.75 4.13 4.86 1j0bB1 VAL 38 HB -0.02 0.03 -0.13 -0.04 2.12 1.96 1j0bB1 VAL 38 HG13 0.01 0.00 -0.05 -0.04 0.97 0.90 1j0bB1 VAL 38 HG23 0.09 -0.03 -0.24 -0.04 0.95 0.73 1j0bB1 TYR 39 H 0.22 0.94 0.46 -0.55 8.29 9.35 1j0bB1 TYR 39 HA 0.23 0.15 1.09 -0.75 4.56 5.27 1j0bB1 TYR 39 HB2 0.04 -0.05 -0.02 -0.04 3.06 2.99 1j0bB1 TYR 39 HB3 0.22 0.06 -0.10 -0.04 2.98 3.12 1j0bB1 TYR 39 HD2 0.31 0.05 -0.31 -0.04 7.15 7.15 1j0bB1 TYR 39 HE2 0.07 0.02 -0.13 -0.04 6.85 6.78 1j0bB1 ILE 40 H 0.24 0.81 0.35 -0.55 8.25 9.10 1j0bB1 ILE 40 HA 0.20 0.18 1.17 -0.75 4.18 4.98 1j0bB1 ILE 40 HB 0.23 -0.02 -0.06 -0.04 1.89 2.00 1j0bB1 ILE 40 HG12 0.17 -0.08 -0.25 -0.04 1.49 1.29 1j0bB1 ILE 40 HG13 0.28 0.27 0.14 -0.04 1.21 1.86 1j0bB1 ILE 40 HG23 0.13 0.01 -0.04 -0.04 0.93 0.98 1j0bB1 ILE 40 HD13 0.26 -0.04 -0.09 -0.04 0.88 0.97 1j0bB1 LYS 41 H 0.05 0.52 0.21 -0.55 8.42 8.64 1j0bB1 LYS 41 HA 0.05 0.33 1.11 -0.75 4.32 5.06 1j0bB1 LYS 41 HB2 0.04 0.04 -0.04 -0.04 1.87 1.88 1j0bB1 LYS 41 HB3 0.00 -0.15 0.12 -0.04 1.79 1.73 1j0bB1 LYS 41 HG2 -0.04 -0.15 -0.43 -0.04 1.46 0.80 1j0bB1 LYS 41 HG3 -0.03 0.24 -0.22 -0.04 1.46 1.41 1j0bB1 LYS 41 HD2 0.03 0.05 -0.08 -0.04 1.69 1.65 1j0bB1 LYS 41 HD3 0.03 -0.11 -0.08 -0.04 1.68 1.48 1j0bB1 LYS 41 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.88 1j0bB1 LYS 41 HE3 -0.08 -0.13 -0.12 -0.04 2.99 2.61 1j0bB1 ARG 42 H -0.01 0.85 0.18 -0.55 8.46 8.94 1j0bB1 ARG 42 HA -0.01 -0.08 0.50 -0.75 4.34 4.00 1j0bB1 ARG 42 HB2 -0.08 0.09 0.22 -0.04 1.90 2.09 1j0bB1 ARG 42 HB3 -0.02 -0.10 0.09 -0.04 1.80 1.73 1j0bB1 ARG 42 HG2 0.03 0.17 0.00 -0.04 1.67 1.84 1j0bB1 ARG 42 HG3 0.05 0.05 0.01 -0.04 1.67 1.74 1j0bB1 ARG 42 HD2 0.03 -0.15 -0.06 -0.04 3.22 3.01 1j0bB1 ARG 42 HD3 0.09 0.03 -0.16 -0.04 3.22 3.14 1j0bB1 ASP 43 H -0.01 0.54 0.41 -0.55 8.40 8.79 1j0bB1 ASP 43 HA -0.08 0.19 0.54 -0.75 4.63 4.53 1j0bB1 ASP 43 HB2 0.03 0.21 0.14 -0.04 2.71 3.06 1j0bB1 ASP 43 HB3 0.07 -0.22 -0.02 -0.04 2.70 2.49 1j0bB1 ASP 44 H -0.10 0.13 -0.25 -0.55 8.40 7.63 1j0bB1 ASP 44 HA -0.02 -0.06 0.57 -0.75 4.63 4.37 1j0bB1 ASP 44 HB2 -0.20 0.04 0.16 -0.04 2.71 2.67 1j0bB1 ASP 44 HB3 -0.39 -0.36 0.04 -0.04 2.70 1.95 1j0bB1 LEU 45 H -0.01 0.34 -0.67 -0.55 8.37 7.48 1j0bB1 LEU 45 HA 0.17 0.21 0.80 -0.75 4.35 4.77 1j0bB1 LEU 45 HB2 0.12 0.18 0.05 -0.04 1.64 1.95 1j0bB1 LEU 45 HB3 0.69 0.07 0.15 -0.04 1.64 2.50 1j0bB1 LEU 45 HG 0.05 -0.17 -0.14 -0.04 1.64 1.35 1j0bB1 LEU 45 HD13 0.28 0.03 0.02 -0.04 0.93 1.21 1j0bB1 LEU 45 HD23 0.10 0.05 -0.09 -0.04 0.89 0.91 1j0bB1 THR 46 H 0.06 0.10 -0.35 -0.55 8.28 7.54 1j0bB1 THR 46 HA 0.06 0.15 0.38 -0.75 4.39 4.23 1j0bB1 THR 46 HB 0.04 0.00 0.04 -0.04 4.32 4.36 1j0bB1 THR 46 HG23 -0.04 0.01 0.11 -0.04 1.22 1.26 1j0bB1 GLY 47 H 0.16 -0.09 -0.87 -0.55 8.43 7.09 1j0bB1 GLY 47 HA2 0.12 0.03 0.18 -0.51 4.01 3.83 1j0bB1 GLY 47 HA3 0.15 0.27 0.49 -0.51 4.01 4.41 1j0bB1 LEU 48 H 0.06 0.19 -0.24 -0.55 8.37 7.83 1j0bB1 LEU 48 HA 0.02 0.18 0.56 -0.75 4.35 4.35 1j0bB1 LEU 48 HB2 0.01 0.23 0.08 -0.04 1.64 1.91 1j0bB1 LEU 48 HB3 -0.01 -0.16 0.05 -0.04 1.64 1.48 1j0bB1 LEU 48 HG -0.03 0.07 -0.02 -0.04 1.64 1.62 1j0bB1 LEU 48 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.83 1j0bB1 LEU 48 HD23 -0.09 0.00 -0.34 -0.04 0.89 0.42 1j0bB1 GLY 49 H 0.04 0.28 0.16 -0.55 8.43 8.36 1j0bB1 GLY 49 HA2 0.18 0.11 0.31 -0.51 4.01 4.10 1j0bB1 GLY 49 HA3 0.14 -0.06 0.52 -0.51 4.01 4.10 1j0bB1 ILE 50 H 0.28 0.11 0.20 -0.55 8.25 8.30 1j0bB1 ILE 50 HA 0.09 0.26 0.70 -0.75 4.18 4.48 1j0bB1 ILE 50 HB 0.10 -0.17 0.14 -0.04 1.89 1.91 1j0bB1 ILE 50 HG12 0.37 0.02 0.11 -0.04 1.49 1.95 1j0bB1 ILE 50 HG13 0.17 0.25 -0.07 -0.04 1.21 1.52 1j0bB1 ILE 50 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 1j0bB1 ILE 50 HD13 0.14 -0.09 0.05 -0.04 0.88 0.94 1j0bB1 GLY 51 H 0.10 0.40 -0.36 -0.55 8.43 8.03 1j0bB1 GLY 51 HA2 0.07 0.12 0.06 -0.51 4.01 3.74 1j0bB1 GLY 51 HA3 0.07 0.12 0.23 -0.51 4.01 3.92 1j0bB1 GLY 52 H 0.05 0.21 0.19 -0.55 8.43 8.33 1j0bB1 GLY 52 HA2 0.05 -0.05 -0.07 -0.51 4.01 3.43 1j0bB1 GLY 52 HA3 0.07 0.08 0.79 -0.51 4.01 4.43 1j0bB1 ASN 53 H 0.07 0.21 0.12 -0.55 8.53 8.38 1j0bB1 ASN 53 HA 0.26 0.21 0.43 -0.75 4.76 4.91 1j0bB1 ASN 53 HB2 0.09 0.07 0.07 -0.04 2.88 3.07 1j0bB1 ASN 53 HB3 0.05 0.03 0.14 -0.04 2.79 2.98 1j0bB1 ASN 53 HD21 -0.08 -0.11 0.02 -0.04 7.03 6.82 1j0bB1 ASN 53 HD22 -0.09 0.05 -0.03 -0.04 7.74 7.63 1j0bB1 LYS 54 H 0.08 0.04 -0.19 -0.55 8.42 7.80 1j0bB1 LYS 54 HA 0.13 0.11 0.39 -0.75 4.32 4.20 1j0bB1 LYS 54 HB2 0.07 0.06 -0.06 -0.04 1.87 1.91 1j0bB1 LYS 54 HB3 0.16 0.08 -0.07 -0.04 1.79 1.91 1j0bB1 LYS 54 HG2 0.09 -0.06 0.06 -0.04 1.46 1.51 1j0bB1 LYS 54 HG3 0.23 -0.12 0.04 -0.04 1.46 1.57 1j0bB1 LYS 54 HD2 0.27 0.09 -0.07 -0.04 1.69 1.94 1j0bB1 LYS 54 HD3 0.09 0.05 -0.11 -0.04 1.68 1.67 1j0bB1 LYS 54 HE2 -0.05 -0.03 0.05 -0.04 2.99 2.92 1j0bB1 LYS 54 HE3 0.03 -0.14 0.08 -0.04 2.99 2.91 1j0bB1 ILE 55 H 0.05 0.16 -0.33 -0.55 8.25 7.58 1j0bB1 ILE 55 HA -0.00 0.06 0.27 -0.75 4.18 3.75 1j0bB1 ILE 55 HB 0.02 0.11 -0.00 -0.04 1.89 1.98 1j0bB1 ILE 55 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.34 1j0bB1 ILE 55 HG13 -0.01 0.08 -0.02 -0.04 1.21 1.22 1j0bB1 ILE 55 HG23 0.00 0.06 -0.23 -0.04 0.93 0.71 1j0bB1 ILE 55 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.65 1j0bB1 ARG 56 H 0.00 0.18 -0.32 -0.55 8.46 7.77 1j0bB1 ARG 56 HA -0.07 0.13 0.40 -0.75 4.34 4.05 1j0bB1 ARG 56 HB2 -0.16 0.04 0.03 -0.04 1.90 1.77 1j0bB1 ARG 56 HB3 -0.22 0.10 -0.04 -0.04 1.80 1.61 1j0bB1 ARG 56 HG2 -0.17 0.08 0.01 -0.04 1.67 1.56 1j0bB1 ARG 56 HG3 -0.12 -0.06 0.04 -0.04 1.67 1.49 1j0bB1 ARG 56 HD2 -0.84 -0.08 0.00 -0.04 3.22 2.27 1j0bB1 ARG 56 HD3 -0.69 0.05 -0.03 -0.04 3.22 2.50 1j0bB1 LYS 57 H 0.07 0.24 -0.24 -0.55 8.42 7.94 1j0bB1 LYS 57 HA 0.11 0.17 0.65 -0.75 4.32 4.50 1j0bB1 LYS 57 HB2 0.11 0.06 0.22 -0.04 1.87 2.23 1j0bB1 LYS 57 HB3 0.10 -0.09 0.04 -0.04 1.79 1.79 1j0bB1 LYS 57 HG2 0.13 0.31 0.09 -0.04 1.46 1.95 1j0bB1 LYS 57 HG3 0.20 -0.02 0.03 -0.04 1.46 1.62 1j0bB1 LYS 57 HD2 0.07 -0.10 -0.05 -0.04 1.69 1.57 1j0bB1 LYS 57 HD3 0.05 0.17 0.02 -0.04 1.68 1.87 1j0bB1 LYS 57 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1j0bB1 LYS 57 HE3 0.06 -0.01 -0.18 -0.04 2.99 2.82 1j0bB1 LEU 58 H 0.03 0.59 0.04 -0.55 8.37 8.49 1j0bB1 LEU 58 HA 0.01 -0.09 0.43 -0.75 4.35 3.95 1j0bB1 LEU 58 HB2 -0.03 0.16 0.06 -0.04 1.64 1.79 1j0bB1 LEU 58 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.59 1j0bB1 LEU 58 HG -0.08 0.11 -0.08 -0.04 1.64 1.54 1j0bB1 LEU 58 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1j0bB1 LEU 58 HD23 -0.02 0.05 -0.37 -0.04 0.89 0.51 1j0bB1 GLU 59 H -0.04 0.27 -0.69 -0.55 8.60 7.59 1j0bB1 GLU 59 HA -0.12 0.07 0.41 -0.75 4.29 3.89 1j0bB1 GLU 59 HB2 -0.17 0.28 0.14 -0.04 2.09 2.29 1j0bB1 GLU 59 HB3 -0.38 0.01 0.02 -0.04 1.99 1.59 1j0bB1 GLU 59 HG2 -0.11 0.25 0.23 -0.04 2.34 2.67 1j0bB1 GLU 59 HG3 -0.08 0.05 0.08 -0.04 2.34 2.35 1j0bB1 TYR 60 H 0.05 0.40 -0.15 -0.55 8.29 8.03 1j0bB1 TYR 60 HA -0.00 0.28 0.89 -0.75 4.56 4.97 1j0bB1 TYR 60 HB2 -0.04 -0.03 0.16 -0.04 3.06 3.11 1j0bB1 TYR 60 HB3 -0.06 0.04 0.03 -0.04 2.98 2.95 1j0bB1 TYR 60 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.92 1j0bB1 TYR 60 HE2 0.05 0.14 -0.12 -0.04 6.85 6.88 1j0bB1 LEU 61 H 0.06 0.29 -0.02 -0.55 8.37 8.15 1j0bB1 LEU 61 HA 0.08 0.11 0.55 -0.75 4.35 4.33 1j0bB1 LEU 61 HB2 0.03 -0.05 0.18 -0.04 1.64 1.76 1j0bB1 LEU 61 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 1j0bB1 LEU 61 HG 0.09 0.13 0.01 -0.04 1.64 1.83 1j0bB1 LEU 61 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.90 1j0bB1 LEU 61 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 1j0bB1 LEU 62 H -0.06 0.40 0.16 -0.55 8.37 8.32 1j0bB1 LEU 62 HA -0.24 -0.01 0.36 -0.75 4.35 3.71 1j0bB1 LEU 62 HB2 -0.08 0.18 0.03 -0.04 1.64 1.73 1j0bB1 LEU 62 HB3 -0.10 0.08 -0.04 -0.04 1.64 1.54 1j0bB1 LEU 62 HG -0.08 -0.15 0.03 -0.04 1.64 1.40 1j0bB1 LEU 62 HD13 -0.08 0.03 -0.15 -0.04 0.93 0.69 1j0bB1 LEU 62 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 1j0bB1 GLY 63 H -0.06 0.03 -0.80 -0.55 8.43 7.05 1j0bB1 GLY 63 HA2 -0.06 0.03 0.30 -0.51 4.01 3.78 1j0bB1 GLY 63 HA3 -0.05 0.17 0.24 -0.51 4.01 3.86 1j0bB1 ASP 64 H -0.01 0.17 -0.45 -0.55 8.40 7.56 1j0bB1 ASP 64 HA 0.05 0.06 0.36 -0.75 4.63 4.35 1j0bB1 ASP 64 HB2 0.09 0.23 0.26 -0.04 2.71 3.25 1j0bB1 ASP 64 HB3 0.00 0.02 0.28 -0.04 2.70 2.96 1j0bB1 ALA 65 H -0.37 0.70 0.06 -0.55 8.40 8.23 1j0bB1 ALA 65 HA -0.35 -0.05 0.30 -0.75 4.34 3.48 1j0bB1 ALA 65 HB3 -0.62 -0.01 -0.02 -0.04 1.41 0.73 1j0bB1 LEU 66 H -0.12 0.53 -0.34 -0.55 8.37 7.90 1j0bB1 LEU 66 HA -0.05 0.03 0.36 -0.75 4.35 3.95 1j0bB1 LEU 66 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 1j0bB1 LEU 66 HB3 -0.03 -0.05 0.18 -0.04 1.64 1.70 1j0bB1 LEU 66 HG -0.09 0.17 0.07 -0.04 1.64 1.76 1j0bB1 LEU 66 HD13 -0.05 -0.05 -0.03 -0.04 0.93 0.76 1j0bB1 LEU 66 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1j0bB1 SER 67 H -0.03 0.23 -1.05 -0.55 8.46 7.07 1j0bB1 SER 67 HA 0.01 0.12 0.94 -0.75 4.49 4.81 1j0bB1 SER 67 HB2 0.03 0.06 0.25 -0.04 3.95 4.26 1j0bB1 SER 67 HB3 0.03 -0.14 0.07 -0.04 3.93 3.85 1j0bB1 LYS 68 H 0.05 0.22 0.11 -0.55 8.42 8.24 1j0bB1 LYS 68 HA 0.05 0.06 0.42 -0.75 4.32 4.09 1j0bB1 LYS 68 HB2 0.15 -0.01 0.10 -0.04 1.87 2.07 1j0bB1 LYS 68 HB3 0.09 -0.01 0.17 -0.04 1.79 2.01 1j0bB1 LYS 68 HG2 0.07 0.02 0.02 -0.04 1.46 1.53 1j0bB1 LYS 68 HG3 0.11 0.03 0.02 -0.04 1.46 1.58 1j0bB1 LYS 68 HD2 0.20 -0.05 0.00 -0.04 1.69 1.81 1j0bB1 LYS 68 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 1j0bB1 LYS 68 HE2 0.07 0.02 0.00 -0.04 2.99 3.04 1j0bB1 LYS 68 HE3 0.11 0.03 -0.00 -0.04 2.99 3.08 1j0bB1 GLY 69 H 0.02 0.39 -1.15 -0.55 8.43 7.15 1j0bB1 GLY 69 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1j0bB1 GLY 69 HA3 0.02 -0.05 0.32 -0.51 4.01 3.78 1j0bB1 ALA 70 H 0.02 0.24 -0.26 -0.55 8.40 7.85 1j0bB1 ALA 70 HA 0.06 0.21 0.61 -0.75 4.34 4.47 1j0bB1 ALA 70 HB3 0.10 -0.06 -0.16 -0.04 1.41 1.24 1j0bB1 ASP 71 H 0.04 0.54 0.23 -0.55 8.40 8.66 1j0bB1 ASP 71 HA 0.00 0.21 0.65 -0.75 4.63 4.74 1j0bB1 ASP 71 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 1j0bB1 ASP 71 HB3 0.01 0.13 -0.17 -0.04 2.70 2.63 1j0bB1 VAL 72 H 0.04 0.13 -0.07 -0.55 8.24 7.80 1j0bB1 VAL 72 HA 0.02 0.01 0.36 -0.75 4.13 3.77 1j0bB1 VAL 72 HB 0.02 0.27 -0.02 -0.04 2.12 2.35 1j0bB1 VAL 72 HG13 0.04 -0.03 -0.34 -0.04 0.97 0.60 1j0bB1 VAL 72 HG23 0.04 -0.04 -0.21 -0.04 0.95 0.70 1j0bB1 VAL 73 H 0.03 0.36 0.06 -0.55 8.24 8.14 1j0bB1 VAL 73 HA 0.14 0.09 0.73 -0.75 4.13 4.34 1j0bB1 VAL 73 HB 0.01 0.10 0.13 -0.04 2.12 2.32 1j0bB1 VAL 73 HG13 0.08 -0.02 -0.22 -0.04 0.97 0.76 1j0bB1 VAL 73 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 1j0bB1 ILE 74 H 0.12 1.04 0.55 -0.55 8.25 9.41 1j0bB1 ILE 74 HA 0.07 0.28 1.05 -0.75 4.18 4.82 1j0bB1 ILE 74 HB 0.06 -0.15 0.03 -0.04 1.89 1.79 1j0bB1 ILE 74 HG12 0.06 0.06 -0.27 -0.04 1.49 1.30 1j0bB1 ILE 74 HG13 0.07 -0.03 -0.26 -0.04 1.21 0.94 1j0bB1 ILE 74 HG23 0.08 0.01 0.05 -0.04 0.93 1.03 1j0bB1 ILE 74 HD13 0.05 0.01 -0.17 -0.04 0.88 0.73 1j0bB1 THR 75 H 0.09 0.59 0.42 -0.55 8.28 8.83 1j0bB1 THR 75 HA 0.11 0.19 0.76 -0.75 4.39 4.69 1j0bB1 THR 75 HB 0.07 0.09 -0.34 -0.04 4.32 4.11 1j0bB1 THR 75 HG23 0.06 0.01 -0.20 -0.04 1.22 1.04 1j0bB1 VAL 76 H 0.15 0.20 0.21 -0.55 8.24 8.24 1j0bB1 VAL 76 HA 0.15 0.27 0.83 -0.75 4.13 4.63 1j0bB1 VAL 76 HB 0.18 -0.07 0.18 -0.04 2.12 2.38 1j0bB1 VAL 76 HG13 0.12 0.02 -0.25 -0.04 0.97 0.82 1j0bB1 VAL 76 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 1j0bB1 GLY 77 H 0.23 0.45 0.26 -0.55 8.43 8.82 1j0bB1 GLY 77 HA2 0.27 -0.01 0.38 -0.51 4.01 4.15 1j0bB1 GLY 77 HA3 0.20 0.01 0.66 -0.51 4.01 4.37 1j0bB1 ALA 78 H 0.28 -0.00 0.20 -0.55 8.40 8.33 1j0bB1 ALA 78 HA 0.11 0.30 0.59 -0.75 4.34 4.58 1j0bB1 ALA 78 HB3 -0.24 -0.01 0.19 -0.04 1.41 1.30 1j0bB1 VAL 79 H 0.01 0.29 0.19 -0.55 8.24 8.18 1j0bB1 VAL 79 HA 0.08 0.18 0.43 -0.75 4.13 4.07 1j0bB1 VAL 79 HB 0.00 -0.01 -0.13 -0.04 2.12 1.95 1j0bB1 VAL 79 HG13 0.11 0.05 -0.16 -0.04 0.97 0.92 1j0bB1 VAL 79 HG23 -0.30 0.03 -0.17 -0.04 0.95 0.47 1j0bB1 HIS 80 H -0.20 0.01 -0.10 -0.55 8.41 7.58 1j0bB1 HIS 80 HA 0.27 0.12 0.63 -0.75 4.63 4.89 1j0bB1 HIS 80 HB2 0.15 -0.07 0.14 -0.04 3.26 3.45 1j0bB1 HIS 80 HB3 0.03 0.13 0.07 -0.04 3.20 3.39 1j0bB1 HIS 80 HD2 0.29 -0.12 -0.19 -0.04 6.97 6.90 1j0bB1 HIS 80 HE1 -0.10 0.11 0.06 -0.04 7.75 7.78 1j0bB1 SER 81 H -0.04 0.18 -0.83 -0.55 8.46 7.22 1j0bB1 SER 81 HA 0.23 -0.08 0.35 -0.75 4.49 4.24 1j0bB1 SER 81 HB2 0.15 -0.28 0.15 -0.04 3.95 3.92 1j0bB1 SER 81 HB3 0.16 0.35 -0.06 -0.04 3.93 4.34 1j0bB1 ASN 82 H 0.27 0.10 0.25 -0.55 8.53 8.60 1j0bB1 ASN 82 HA 0.22 0.12 0.43 -0.75 4.76 4.78 1j0bB1 ASN 82 HB2 0.10 -0.09 0.23 -0.04 2.88 3.08 1j0bB1 ASN 82 HB3 0.16 0.08 0.14 -0.04 2.79 3.12 1j0bB1 ASN 82 HD21 0.26 -0.00 0.15 -0.04 7.03 7.40 1j0bB1 ASN 82 HD22 -0.11 0.01 0.15 -0.04 7.74 7.76 1j0bB1 HIS 83 H 0.19 0.05 0.02 -0.55 8.41 8.12 1j0bB1 HIS 83 HA 0.04 0.06 0.29 -0.75 4.63 4.26 1j0bB1 HIS 83 HB2 -0.00 -0.03 0.13 -0.04 3.26 3.32 1j0bB1 HIS 83 HB3 0.04 -0.07 0.08 -0.04 3.20 3.21 1j0bB1 HIS 83 HD2 0.03 0.18 -0.11 -0.04 6.97 7.02 1j0bB1 HIS 83 HE1 0.01 0.13 -0.14 -0.04 7.75 7.71 1j0bB1 ALA 84 H 0.20 -0.03 -0.57 -0.55 8.40 7.45 1j0bB1 ALA 84 HA -0.00 0.05 0.18 -0.75 4.34 3.81 1j0bB1 ALA 84 HB3 0.16 0.06 -0.16 -0.04 1.41 1.42 1j0bB1 PHE 85 H 0.24 0.35 -0.12 -0.55 8.34 8.26 1j0bB1 PHE 85 HA 0.01 0.11 0.41 -0.75 4.62 4.39 1j0bB1 PHE 85 HB2 0.04 0.06 0.08 -0.04 3.15 3.28 1j0bB1 PHE 85 HB3 0.04 0.00 0.24 -0.04 3.06 3.30 1j0bB1 PHE 85 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.18 1j0bB1 PHE 85 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.22 1j0bB1 PHE 85 HZ -0.02 0.10 -0.09 -0.04 7.32 7.27 1j0bB1 VAL 86 H 0.09 0.31 0.00 -0.55 8.24 8.09 1j0bB1 VAL 86 HA -0.62 0.02 0.26 -0.75 4.13 3.04 1j0bB1 VAL 86 HB -0.00 -0.04 -0.07 -0.04 2.12 1.97 1j0bB1 VAL 86 HG13 -0.08 0.00 -0.29 -0.04 0.97 0.56 1j0bB1 VAL 86 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 1j0bB1 THR 87 H -0.26 0.61 -0.46 -0.55 8.28 7.62 1j0bB1 THR 87 HA -0.18 0.03 0.43 -0.75 4.39 3.91 1j0bB1 THR 87 HB -0.26 0.09 -0.03 -0.04 4.32 4.08 1j0bB1 THR 87 HG23 -0.09 -0.00 -0.13 -0.04 1.22 0.96 1j0bB1 GLY 88 H -0.18 0.45 -0.13 -0.55 8.43 8.04 1j0bB1 GLY 88 HA2 -0.08 0.04 0.36 -0.51 4.01 3.83 1j0bB1 GLY 88 HA3 -0.09 0.05 0.32 -0.51 4.01 3.79 1j0bB1 LEU 89 H -0.46 0.54 0.02 -0.55 8.37 7.92 1j0bB1 LEU 89 HA -0.16 0.11 0.28 -0.75 4.35 3.82 1j0bB1 LEU 89 HB2 -0.93 -0.06 -0.05 -0.04 1.64 0.55 1j0bB1 LEU 89 HB3 -0.53 -0.03 -0.12 -0.04 1.64 0.92 1j0bB1 LEU 89 HG -0.11 0.07 -0.04 -0.04 1.64 1.51 1j0bB1 LEU 89 HD13 0.06 0.02 -0.03 -0.04 0.93 0.93 1j0bB1 LEU 89 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1j0bB1 ALA 90 H -0.23 0.25 -0.70 -0.55 8.40 7.18 1j0bB1 ALA 90 HA -0.11 0.02 0.40 -0.75 4.34 3.90 1j0bB1 ALA 90 HB3 -0.12 -0.00 0.04 -0.04 1.41 1.29 1j0bB1 ALA 91 H -0.11 0.54 -0.18 -0.55 8.40 8.10 1j0bB1 ALA 91 HA -0.07 -0.04 0.28 -0.75 4.34 3.76 1j0bB1 ALA 91 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 1j0bB1 LYS 92 H -0.07 0.42 -0.33 -0.55 8.42 7.89 1j0bB1 LYS 92 HA -0.03 0.17 0.36 -0.75 4.32 4.06 1j0bB1 LYS 92 HB2 -0.06 0.07 0.04 -0.04 1.87 1.88 1j0bB1 LYS 92 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1j0bB1 LYS 92 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1j0bB1 LYS 92 HG3 -0.04 0.03 -0.08 -0.04 1.46 1.33 1j0bB1 LYS 92 HD2 -0.03 -0.08 -0.08 -0.04 1.69 1.45 1j0bB1 LYS 92 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1j0bB1 LYS 92 HE2 -0.01 -0.16 -0.14 -0.04 2.99 2.64 1j0bB1 LYS 92 HE3 -0.00 0.19 -0.25 -0.04 2.99 2.88 1j0bB1 LYS 93 H -0.06 0.32 -0.24 -0.55 8.42 7.89 1j0bB1 LYS 93 HA -0.03 0.03 0.48 -0.75 4.32 4.03 1j0bB1 LYS 93 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 1j0bB1 LYS 93 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 1j0bB1 LYS 93 HG2 -0.03 0.04 -0.06 -0.04 1.46 1.37 1j0bB1 LYS 93 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.36 1j0bB1 LYS 93 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1j0bB1 LYS 93 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 1j0bB1 LYS 93 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1j0bB1 LYS 93 HE3 -0.04 0.06 -0.17 -0.04 2.99 2.80 1j0bB1 LEU 94 H -0.05 0.41 -0.13 -0.55 8.37 8.06 1j0bB1 LEU 94 HA -0.03 0.02 0.37 -0.75 4.35 3.95 1j0bB1 LEU 94 HB2 -0.05 0.11 -0.03 -0.04 1.64 1.63 1j0bB1 LEU 94 HB3 -0.05 0.01 0.07 -0.04 1.64 1.63 1j0bB1 LEU 94 HG -0.05 -0.01 -0.03 -0.04 1.64 1.50 1j0bB1 LEU 94 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1j0bB1 LEU 94 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1j0bB1 GLY 95 H -0.03 0.21 -1.16 -0.55 8.43 6.90 1j0bB1 GLY 95 HA2 -0.02 0.03 0.30 -0.51 4.01 3.80 1j0bB1 GLY 95 HA3 -0.02 -0.00 0.43 -0.51 4.01 3.91 1j0bB1 LEU 96 H -0.03 0.28 0.06 -0.55 8.37 8.14 1j0bB1 LEU 96 HA -0.01 0.14 0.54 -0.75 4.35 4.27 1j0bB1 LEU 96 HB2 -0.04 0.11 -0.20 -0.04 1.64 1.47 1j0bB1 LEU 96 HB3 -0.02 -0.16 -0.08 -0.04 1.64 1.34 1j0bB1 LEU 96 HG -0.04 0.18 -0.57 -0.04 1.64 1.18 1j0bB1 LEU 96 HD13 -0.07 -0.06 -0.17 -0.04 0.93 0.59 1j0bB1 LEU 96 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1j0bB1 ASP 97 H 0.00 0.21 -0.08 -0.55 8.40 7.98 1j0bB1 ASP 97 HA -0.00 0.17 0.74 -0.75 4.63 4.78 1j0bB1 ASP 97 HB2 0.01 0.12 0.21 -0.04 2.71 3.01 1j0bB1 ASP 97 HB3 0.01 -0.11 0.13 -0.04 2.70 2.69 1j0bB1 ALA 98 H 0.01 0.22 0.12 -0.55 8.40 8.20 1j0bB1 ALA 98 HA 0.02 0.32 0.56 -0.75 4.34 4.48 1j0bB1 ALA 98 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.27 1j0bB1 ILE 99 H 0.04 0.69 0.28 -0.55 8.25 8.72 1j0bB1 ILE 99 HA 0.05 0.19 0.95 -0.75 4.18 4.62 1j0bB1 ILE 99 HB 0.07 -0.02 0.07 -0.04 1.89 1.96 1j0bB1 ILE 99 HG12 0.04 0.05 -0.16 -0.04 1.49 1.38 1j0bB1 ILE 99 HG13 0.04 -0.04 -0.31 -0.04 1.21 0.86 1j0bB1 ILE 99 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 1j0bB1 ILE 99 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 1j0bB1 LEU 100 H 0.07 0.61 0.17 -0.55 8.37 8.67 1j0bB1 LEU 100 HA 0.10 0.10 0.86 -0.75 4.35 4.66 1j0bB1 LEU 100 HB2 0.09 0.27 0.15 -0.04 1.64 2.11 1j0bB1 LEU 100 HB3 0.12 -0.13 -0.11 -0.04 1.64 1.48 1j0bB1 LEU 100 HG 0.09 -0.17 -0.18 -0.04 1.64 1.34 1j0bB1 LEU 100 HD13 0.04 0.04 -0.36 -0.04 0.93 0.61 1j0bB1 LEU 100 HD23 0.08 0.05 -0.22 -0.04 0.89 0.76 1j0bB1 VAL 101 H 0.14 0.62 0.26 -0.55 8.24 8.70 1j0bB1 VAL 101 HA 0.20 0.36 0.90 -0.75 4.13 4.84 1j0bB1 VAL 101 HB 0.17 -0.16 0.23 -0.04 2.12 2.33 1j0bB1 VAL 101 HG13 0.30 -0.01 -0.10 -0.04 0.97 1.12 1j0bB1 VAL 101 HG23 0.14 0.07 -0.05 -0.04 0.95 1.07 1j0bB1 LEU 102 H 0.13 0.42 0.01 -0.55 8.37 8.38 1j0bB1 LEU 102 HA 0.15 0.20 0.58 -0.75 4.35 4.52 1j0bB1 LEU 102 HB2 0.09 -0.01 -0.18 -0.04 1.64 1.50 1j0bB1 LEU 102 HB3 0.09 -0.17 -0.13 -0.04 1.64 1.39 1j0bB1 LEU 102 HG 0.16 0.08 -0.23 -0.04 1.64 1.61 1j0bB1 LEU 102 HD13 0.31 0.00 -0.09 -0.04 0.93 1.11 1j0bB1 LEU 102 HD23 0.16 0.05 -0.26 -0.04 0.89 0.79 1j0bB1 ARG 103 H 0.08 0.13 0.00 -0.55 8.46 8.12 1j0bB1 ARG 103 HA 0.04 0.04 0.75 -0.75 4.34 4.41 1j0bB1 ARG 103 HB2 0.10 0.18 -0.10 -0.04 1.90 2.04 1j0bB1 ARG 103 HB3 0.09 -0.04 0.07 -0.04 1.80 1.88 1j0bB1 ARG 103 HG2 0.01 -0.09 -0.14 -0.04 1.67 1.41 1j0bB1 ARG 103 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1j0bB1 ARG 103 HD2 -0.03 0.18 -0.05 -0.04 3.22 3.29 1j0bB1 ARG 103 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.20 1j0bB1 GLY 104 H -0.01 0.24 0.06 -0.55 8.43 8.17 1j0bB1 GLY 104 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 1j0bB1 GLY 104 HA3 0.02 0.08 0.81 -0.51 4.01 4.41 1j0bB1 LYS 105 H 0.01 0.13 0.14 -0.55 8.42 8.14 1j0bB1 LYS 105 HA -0.01 0.07 0.41 -0.75 4.32 4.03 1j0bB1 LYS 105 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 1j0bB1 LYS 105 HB3 0.05 -0.07 0.18 -0.04 1.79 1.91 1j0bB1 LYS 105 HG2 0.04 0.03 -0.04 -0.04 1.46 1.44 1j0bB1 LYS 105 HG3 0.06 -0.04 -0.34 -0.04 1.46 1.09 1j0bB1 LYS 105 HD2 0.00 0.05 -0.17 -0.04 1.69 1.54 1j0bB1 LYS 105 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1j0bB1 LYS 105 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1j0bB1 LYS 105 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1j0bB1 GLU 106 H -0.06 0.15 0.22 -0.55 8.60 8.37 1j0bB1 GLU 106 HA -0.35 0.01 0.39 -0.75 4.29 3.59 1j0bB1 GLU 106 HB2 -0.09 0.02 0.16 -0.04 2.09 2.13 1j0bB1 GLU 106 HB3 -0.03 0.01 0.22 -0.04 1.99 2.14 1j0bB1 GLU 106 HG2 0.06 0.02 -0.08 -0.04 2.34 2.30 1j0bB1 GLU 106 HG3 -0.23 0.00 -0.13 -0.04 2.34 1.94 1j0bB1 GLU 107 H -0.11 0.24 0.25 -0.55 8.60 8.44 1j0bB1 GLU 107 HA 0.05 0.20 0.91 -0.75 4.29 4.70 1j0bB1 GLU 107 HB2 0.20 0.01 0.11 -0.04 2.09 2.36 1j0bB1 GLU 107 HB3 0.07 -0.04 -0.07 -0.04 1.99 1.91 1j0bB1 GLU 107 HG2 0.08 0.07 -0.05 -0.04 2.34 2.40 1j0bB1 GLU 107 HG3 0.12 -0.03 -0.19 -0.04 2.34 2.20 1j0bB1 LEU 108 H 0.06 0.23 0.03 -0.55 8.37 8.15 1j0bB1 LEU 108 HA 0.17 0.12 0.44 -0.75 4.35 4.33 1j0bB1 LEU 108 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 1j0bB1 LEU 108 HB3 0.02 0.02 0.22 -0.04 1.64 1.86 1j0bB1 LEU 108 HG -0.02 -0.01 0.03 -0.04 1.64 1.61 1j0bB1 LEU 108 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.79 1j0bB1 LEU 108 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1j0bB1 LYS 109 H -0.09 0.59 -0.21 -0.55 8.42 8.16 1j0bB1 LYS 109 HA -0.12 0.16 0.49 -0.75 4.32 4.09 1j0bB1 LYS 109 HB2 -0.16 -0.01 0.07 -0.04 1.87 1.73 1j0bB1 LYS 109 HB3 -0.07 0.18 -0.01 -0.04 1.79 1.85 1j0bB1 LYS 109 HG2 -0.05 -0.04 -0.30 -0.04 1.46 1.03 1j0bB1 LYS 109 HG3 -0.45 -0.09 -0.13 -0.04 1.46 0.74 1j0bB1 LYS 109 HD2 0.13 -0.05 0.02 -0.04 1.69 1.75 1j0bB1 LYS 109 HD3 0.02 0.12 0.15 -0.04 1.68 1.93 1j0bB1 LYS 109 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1j0bB1 LYS 109 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1j0bB1 GLY 110 H -0.16 0.24 0.11 -0.55 8.43 8.07 1j0bB1 GLY 110 HA2 -0.08 0.13 0.38 -0.51 4.01 3.93 1j0bB1 GLY 110 HA3 -0.25 0.03 0.58 -0.51 4.01 3.86 1j0bB1 ASN 111 H 0.08 0.14 0.20 -0.55 8.53 8.41 1j0bB1 ASN 111 HA -0.17 0.08 0.42 -0.75 4.76 4.33 1j0bB1 ASN 111 HB2 0.18 0.01 -0.05 -0.04 2.88 2.97 1j0bB1 ASN 111 HB3 0.11 0.10 -0.15 -0.04 2.79 2.80 1j0bB1 ASN 111 HD21 0.18 -0.23 0.05 -0.04 7.03 6.99 1j0bB1 ASN 111 HD22 0.24 0.82 -0.07 -0.04 7.74 8.68 1j0bB1 TYR 112 H 0.12 0.22 -0.12 -0.55 8.29 7.96 1j0bB1 TYR 112 HA 0.02 0.11 0.52 -0.75 4.56 4.46 1j0bB1 TYR 112 HB2 0.07 0.06 0.10 -0.04 3.06 3.24 1j0bB1 TYR 112 HB3 -0.03 0.24 0.10 -0.04 2.98 3.25 1j0bB1 TYR 112 HD2 0.02 0.06 -0.19 -0.04 7.15 7.01 1j0bB1 TYR 112 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1j0bB1 LEU 113 H -0.06 0.13 -0.69 -0.55 8.37 7.21 1j0bB1 LEU 113 HA -0.11 0.12 0.32 -0.75 4.35 3.92 1j0bB1 LEU 113 HB2 -0.09 -0.11 -0.43 -0.04 1.64 0.96 1j0bB1 LEU 113 HB3 -0.13 0.23 -0.07 -0.04 1.64 1.62 1j0bB1 LEU 113 HG -0.09 0.05 -0.07 -0.04 1.64 1.49 1j0bB1 LEU 113 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 1j0bB1 LEU 113 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 1j0bB1 LEU 114 H -0.17 0.24 -0.18 -0.55 8.37 7.71 1j0bB1 LEU 114 HA -0.18 0.09 0.37 -0.75 4.35 3.88 1j0bB1 LEU 114 HB2 -0.49 -0.01 0.14 -0.04 1.64 1.24 1j0bB1 LEU 114 HB3 -0.67 0.02 -0.07 -0.04 1.64 0.88 1j0bB1 LEU 114 HG -0.31 0.01 -0.07 -0.04 1.64 1.24 1j0bB1 LEU 114 HD13 -0.67 -0.02 -0.07 -0.04 0.93 0.13 1j0bB1 LEU 114 HD23 -0.22 0.02 -0.06 -0.04 0.89 0.58 1j0bB1 ASP 115 H -0.10 0.68 -0.13 -0.55 8.40 8.29 1j0bB1 ASP 115 HA 0.14 -0.06 0.22 -0.75 4.63 4.18 1j0bB1 ASP 115 HB2 -0.17 0.05 0.09 -0.04 2.71 2.64 1j0bB1 ASP 115 HB3 -0.08 0.09 -0.16 -0.04 2.70 2.51 1j0bB1 LYS 116 H -0.20 0.23 -0.64 -0.55 8.42 7.26 1j0bB1 LYS 116 HA -0.11 0.13 0.47 -0.75 4.32 4.06 1j0bB1 LYS 116 HB2 -0.15 0.06 0.10 -0.04 1.87 1.83 1j0bB1 LYS 116 HB3 -0.11 -0.00 -0.03 -0.04 1.79 1.61 1j0bB1 LYS 116 HG2 -0.48 0.19 0.03 -0.04 1.46 1.16 1j0bB1 LYS 116 HG3 -0.24 -0.06 -0.01 -0.04 1.46 1.11 1j0bB1 LYS 116 HD2 -0.15 -0.01 -0.03 -0.04 1.69 1.46 1j0bB1 LYS 116 HD3 -0.17 0.09 -0.07 -0.04 1.68 1.49 1j0bB1 LYS 116 HE2 -0.61 -0.04 -0.12 -0.04 2.99 2.18 1j0bB1 LYS 116 HE3 -0.65 -0.06 -0.07 -0.04 2.99 2.17 1j0bB1 ILE 117 H -0.09 0.39 0.05 -0.55 8.25 8.05 1j0bB1 ILE 117 HA -0.05 0.01 0.39 -0.75 4.18 3.78 1j0bB1 ILE 117 HB -0.07 0.01 0.22 -0.04 1.89 2.00 1j0bB1 ILE 117 HG12 -0.06 -0.01 0.05 -0.04 1.49 1.44 1j0bB1 ILE 117 HG13 -0.08 0.13 0.10 -0.04 1.21 1.32 1j0bB1 ILE 117 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1j0bB1 ILE 117 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.64 1j0bB1 MET 118 H 0.01 0.44 -0.24 -0.55 8.47 8.13 1j0bB1 MET 118 HA 0.02 0.06 0.33 -0.75 4.52 4.18 1j0bB1 MET 118 HB2 0.14 -0.01 -0.08 -0.04 2.15 2.16 1j0bB1 MET 118 HB3 0.08 0.01 0.04 -0.04 2.03 2.12 1j0bB1 MET 118 HG2 0.12 -0.02 -0.05 -0.04 2.63 2.64 1j0bB1 MET 118 HG3 0.38 -0.12 -0.07 -0.04 2.56 2.71 1j0bB1 MET 118 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 1j0bB1 GLY 119 H -0.02 0.62 -0.78 -0.55 8.43 7.71 1j0bB1 GLY 119 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1j0bB1 GLY 119 HA3 -0.01 -0.00 0.41 -0.51 4.01 3.90 1j0bB1 ILE 120 H 0.02 0.27 -0.20 -0.55 8.25 7.79 1j0bB1 ILE 120 HA 0.01 0.08 0.43 -0.75 4.18 3.94 1j0bB1 ILE 120 HB 0.05 -0.07 -0.00 -0.04 1.89 1.83 1j0bB1 ILE 120 HG12 -0.00 0.10 -0.18 -0.04 1.49 1.36 1j0bB1 ILE 120 HG13 0.06 0.04 -0.17 -0.04 1.21 1.09 1j0bB1 ILE 120 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1j0bB1 ILE 120 HD13 0.05 -0.07 -0.07 -0.04 0.88 0.75 1j0bB1 GLU 121 H 0.01 0.23 0.23 -0.55 8.60 8.52 1j0bB1 GLU 121 HA 0.01 0.10 0.54 -0.75 4.29 4.19 1j0bB1 GLU 121 HB2 0.01 0.06 0.16 -0.04 2.09 2.29 1j0bB1 GLU 121 HB3 0.03 0.08 0.28 -0.04 1.99 2.33 1j0bB1 GLU 121 HG2 0.03 -0.02 -0.27 -0.04 2.34 2.03 1j0bB1 GLU 121 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1j0bB1 THR 122 H 0.01 0.21 0.19 -0.55 8.28 8.14 1j0bB1 THR 122 HA 0.08 0.17 1.09 -0.75 4.39 4.97 1j0bB1 THR 122 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1j0bB1 THR 122 HG23 0.29 -0.04 -0.23 -0.04 1.22 1.19 1j0bB1 ARG 123 H 0.08 0.66 0.31 -0.55 8.46 8.96 1j0bB1 ARG 123 HA -0.09 0.15 0.94 -0.75 4.34 4.59 1j0bB1 ARG 123 HB2 0.12 0.03 0.09 -0.04 1.90 2.10 1j0bB1 ARG 123 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.68 1j0bB1 ARG 123 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.62 1j0bB1 ARG 123 HG3 0.03 -0.03 -0.49 -0.04 1.67 1.14 1j0bB1 ARG 123 HD2 0.12 -0.04 -0.18 -0.04 3.22 3.07 1j0bB1 ARG 123 HD3 0.17 -0.01 -0.09 -0.04 3.22 3.24 1j0bB1 VAL 124 H -0.19 0.21 0.11 -0.55 8.24 7.82 1j0bB1 VAL 124 HA -0.02 0.38 0.85 -0.75 4.13 4.58 1j0bB1 VAL 124 HB -0.11 0.04 0.01 -0.04 2.12 2.02 1j0bB1 VAL 124 HG13 -0.05 -0.00 -0.16 -0.04 0.97 0.72 1j0bB1 VAL 124 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 1j0bB1 TYR 125 H 0.04 0.37 0.18 -0.55 8.29 8.32 1j0bB1 TYR 125 HA -0.16 0.16 0.69 -0.75 4.56 4.49 1j0bB1 TYR 125 HB2 -0.56 -0.07 0.07 -0.04 3.06 2.46 1j0bB1 TYR 125 HB3 -0.70 0.03 -0.07 -0.04 2.98 2.20 1j0bB1 TYR 125 HD2 -0.29 0.01 -0.14 -0.04 7.15 6.70 1j0bB1 TYR 125 HE2 -0.04 0.02 -0.09 -0.04 6.85 6.69 1j0bB1 ASP 126 H 0.01 0.20 0.05 -0.55 8.40 8.11 1j0bB1 ASP 126 HA 0.03 -0.08 0.39 -0.75 4.63 4.21 1j0bB1 ASP 126 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1j0bB1 ASP 126 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 1j0bB1 ALA 127 H 0.06 0.15 0.29 -0.55 8.40 8.35 1j0bB1 ALA 127 HA 0.10 0.13 0.69 -0.75 4.34 4.51 1j0bB1 ALA 127 HB3 0.26 0.02 -0.15 -0.04 1.41 1.50 1j0bB1 LYS 128 H 0.06 0.22 0.11 -0.55 8.42 8.25 1j0bB1 LYS 128 HA 0.01 0.05 0.42 -0.75 4.32 4.04 1j0bB1 LYS 128 HB2 0.02 -0.05 0.08 -0.04 1.87 1.87 1j0bB1 LYS 128 HB3 0.02 0.14 0.16 -0.04 1.79 2.08 1j0bB1 LYS 128 HG2 0.04 -0.26 0.02 -0.04 1.46 1.22 1j0bB1 LYS 128 HG3 0.02 0.13 0.03 -0.04 1.46 1.60 1j0bB1 LYS 128 HD2 0.04 0.13 0.09 -0.04 1.69 1.90 1j0bB1 LYS 128 HD3 0.10 -0.27 0.01 -0.04 1.68 1.48 1j0bB1 LYS 128 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1j0bB1 LYS 128 HE3 -0.03 0.10 0.01 -0.04 2.99 3.02 1j0bB1 ASP 129 H -0.02 0.19 0.20 -0.55 8.40 8.21 1j0bB1 ASP 129 HA -0.16 0.12 0.47 -0.75 4.63 4.31 1j0bB1 ASP 129 HB2 -0.05 0.05 0.19 -0.04 2.71 2.86 1j0bB1 ASP 129 HB3 -0.07 0.02 0.06 -0.04 2.70 2.67 1j0bB1 SER 130 H -0.02 -0.04 -1.12 -0.55 8.46 6.73 1j0bB1 SER 130 HA 0.02 0.05 0.33 -0.75 4.49 4.14 1j0bB1 SER 130 HB2 0.05 0.05 0.11 -0.04 3.95 4.11 1j0bB1 SER 130 HB3 0.02 -0.01 0.05 -0.04 3.93 3.94 1j0bB1 PHE 131 H -0.14 0.06 -1.23 -0.55 8.34 6.48 1j0bB1 PHE 131 HA 0.05 -0.02 0.29 -0.75 4.62 4.19 1j0bB1 PHE 131 HB2 -0.00 0.26 -0.18 -0.04 3.15 3.19 1j0bB1 PHE 131 HB3 0.01 -0.07 0.30 -0.04 3.06 3.25 1j0bB1 PHE 131 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.23 1j0bB1 PHE 131 HE2 -0.11 -0.12 0.00 -0.04 7.38 7.11 1j0bB1 PHE 131 HZ -0.27 -0.10 0.04 -0.04 7.32 6.96 1j0bB1 GLU 132 H 0.09 0.39 -0.22 -0.55 8.60 8.32 1j0bB1 GLU 132 HA 0.06 0.24 0.73 -0.75 4.29 4.57 1j0bB1 GLU 132 HB2 0.04 -0.01 0.02 -0.04 2.09 2.10 1j0bB1 GLU 132 HB3 -0.02 0.02 0.17 -0.04 1.99 2.12 1j0bB1 GLU 132 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1j0bB1 GLU 132 HG3 0.05 0.09 -0.22 -0.04 2.34 2.21 1j0bB1 LEU 133 H 0.18 0.17 -0.54 -0.55 8.37 7.63 1j0bB1 LEU 133 HA 0.57 0.16 0.53 -0.75 4.35 4.85 1j0bB1 LEU 133 HB2 0.21 0.04 -0.05 -0.04 1.64 1.80 1j0bB1 LEU 133 HB3 0.26 0.09 0.06 -0.04 1.64 2.02 1j0bB1 LEU 133 HG 0.19 0.19 -0.16 -0.04 1.64 1.81 1j0bB1 LEU 133 HD13 0.20 -0.02 -0.10 -0.04 0.93 0.96 1j0bB1 LEU 133 HD23 0.24 -0.06 -0.01 -0.04 0.89 1.01 1j0bB1 MET 134 H 0.10 0.22 -0.26 -0.55 8.47 7.98 1j0bB1 MET 134 HA 0.05 0.07 0.30 -0.75 4.52 4.19 1j0bB1 MET 134 HB2 0.05 0.11 0.18 -0.04 2.15 2.45 1j0bB1 MET 134 HB3 0.02 0.04 0.02 -0.04 2.03 2.06 1j0bB1 MET 134 HG2 -0.01 0.04 0.03 -0.04 2.63 2.65 1j0bB1 MET 134 HG3 -0.01 0.00 0.12 -0.04 2.56 2.63 1j0bB1 MET 134 HE3 0.03 0.01 -0.08 -0.04 2.10 2.02 1j0bB1 LYS 135 H -0.08 0.05 -1.21 -0.55 8.42 6.63 1j0bB1 LYS 135 HA -0.09 0.18 0.74 -0.75 4.32 4.40 1j0bB1 LYS 135 HB2 -0.17 0.03 0.05 -0.04 1.87 1.74 1j0bB1 LYS 135 HB3 -0.15 0.01 -0.03 -0.04 1.79 1.58 1j0bB1 LYS 135 HG2 -0.43 0.08 0.04 -0.04 1.46 1.11 1j0bB1 LYS 135 HG3 -0.73 -0.13 -0.00 -0.04 1.46 0.56 1j0bB1 LYS 135 HD2 -0.38 -0.05 -0.38 -0.04 1.69 0.84 1j0bB1 LYS 135 HD3 -0.27 0.02 -0.06 -0.04 1.68 1.32 1j0bB1 LYS 135 HE2 -0.57 -0.00 -0.03 -0.04 2.99 2.35 1j0bB1 LYS 135 HE3 -1.52 -0.02 -0.07 -0.04 2.99 1.34 1j0bB1 TYR 136 H -0.14 0.14 0.02 -0.55 8.29 7.77 1j0bB1 TYR 136 HA -0.19 0.07 0.45 -0.75 4.56 4.13 1j0bB1 TYR 136 HB2 -0.22 0.10 0.16 -0.04 3.06 3.05 1j0bB1 TYR 136 HB3 -0.62 0.04 0.00 -0.04 2.98 2.36 1j0bB1 TYR 136 HD2 -0.34 -0.08 0.09 -0.04 7.15 6.78 1j0bB1 TYR 136 HE2 -0.09 -0.02 -0.07 -0.04 6.85 6.63 1j0bB1 ALA 137 H 0.05 0.37 -0.25 -0.55 8.40 8.03 1j0bB1 ALA 137 HA 0.08 0.10 0.37 -0.75 4.34 4.15 1j0bB1 ALA 137 HB3 0.05 0.02 -0.09 -0.04 1.41 1.36 1j0bB1 GLU 138 H -0.01 0.14 -0.46 -0.55 8.60 7.72 1j0bB1 GLU 138 HA -0.00 0.08 0.31 -0.75 4.29 3.93 1j0bB1 GLU 138 HB2 -0.04 0.07 0.11 -0.04 2.09 2.20 1j0bB1 GLU 138 HB3 -0.02 0.03 0.01 -0.04 1.99 1.96 1j0bB1 GLU 138 HG2 -0.03 0.10 0.20 -0.04 2.34 2.57 1j0bB1 GLU 138 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.34 1j0bB1 GLU 139 H -0.03 0.52 -0.01 -0.55 8.60 8.53 1j0bB1 GLU 139 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1j0bB1 GLU 139 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 1j0bB1 GLU 139 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 1j0bB1 GLU 139 HG2 -0.02 0.00 0.05 -0.04 2.34 2.34 1j0bB1 GLU 139 HG3 -0.06 0.04 0.08 -0.04 2.34 2.36 1j0bB1 ILE 140 H 0.04 0.33 -0.57 -0.55 8.25 7.50 1j0bB1 ILE 140 HA 0.06 -0.01 0.34 -0.75 4.18 3.82 1j0bB1 ILE 140 HB 0.07 0.16 0.17 -0.04 1.89 2.25 1j0bB1 ILE 140 HG12 0.13 -0.07 -0.00 -0.04 1.49 1.51 1j0bB1 ILE 140 HG13 0.11 0.20 0.09 -0.04 1.21 1.57 1j0bB1 ILE 140 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.74 1j0bB1 ILE 140 HD13 0.20 -0.05 -0.10 -0.04 0.88 0.90 1j0bB1 ALA 141 H 0.03 0.34 -0.13 -0.55 8.40 8.09 1j0bB1 ALA 141 HA 0.03 0.07 0.49 -0.75 4.34 4.18 1j0bB1 ALA 141 HB3 0.01 -0.02 0.03 -0.04 1.41 1.38 1j0bB1 GLU 142 H 0.01 0.46 -0.32 -0.55 8.60 8.20 1j0bB1 GLU 142 HA 0.01 0.08 0.50 -0.75 4.29 4.12 1j0bB1 GLU 142 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1j0bB1 GLU 142 HB3 0.01 0.04 0.24 -0.04 1.99 2.23 1j0bB1 GLU 142 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.22 1j0bB1 GLU 142 HG3 0.01 0.00 -0.14 -0.04 2.34 2.17 1j0bB1 GLU 143 H 0.02 0.56 0.12 -0.55 8.60 8.76 1j0bB1 GLU 143 HA 0.02 0.04 0.38 -0.75 4.29 3.97 1j0bB1 GLU 143 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1j0bB1 GLU 143 HB3 0.04 0.06 0.07 -0.04 1.99 2.11 1j0bB1 GLU 143 HG2 0.03 -0.05 -0.00 -0.04 2.34 2.27 1j0bB1 GLU 143 HG3 0.03 0.04 -0.13 -0.04 2.34 2.24 1j0bB1 LEU 144 H 0.03 0.31 -0.53 -0.55 8.37 7.63 1j0bB1 LEU 144 HA 0.03 0.04 0.35 -0.75 4.35 4.01 1j0bB1 LEU 144 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 1j0bB1 LEU 144 HB3 0.03 0.07 0.00 -0.04 1.64 1.70 1j0bB1 LEU 144 HG 0.03 0.07 -0.18 -0.04 1.64 1.52 1j0bB1 LEU 144 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1j0bB1 LEU 144 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 1j0bB1 LYS 145 H 0.02 0.31 -0.42 -0.55 8.42 7.77 1j0bB1 LYS 145 HA 0.02 0.23 0.50 -0.75 4.32 4.32 1j0bB1 LYS 145 HB2 0.01 0.40 0.39 -0.04 1.87 2.63 1j0bB1 LYS 145 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 1j0bB1 LYS 145 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 1j0bB1 LYS 145 HG3 0.01 0.06 0.12 -0.04 1.46 1.61 1j0bB1 LYS 145 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1j0bB1 LYS 145 HD3 0.00 -0.08 0.02 -0.04 1.68 1.58 1j0bB1 LYS 145 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1j0bB1 LYS 145 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1j0bB1 ARG 146 H 0.02 0.27 -0.66 -0.55 8.46 7.54 1j0bB1 ARG 146 HA 0.01 0.05 0.64 -0.75 4.34 4.29 1j0bB1 ARG 146 HB2 0.02 0.14 0.28 -0.04 1.90 2.30 1j0bB1 ARG 146 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 1j0bB1 ARG 146 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.53 1j0bB1 ARG 146 HG3 0.01 0.33 -0.23 -0.04 1.67 1.74 1j0bB1 ARG 146 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1j0bB1 ARG 146 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 1j0bB1 GLU 147 H 0.01 -0.59 -0.48 -0.55 8.60 7.00 1j0bB1 GLU 147 HA 0.01 0.04 0.43 -0.75 4.29 4.01 1j0bB1 GLU 147 HB2 0.02 0.11 -0.18 -0.04 2.09 2.00 1j0bB1 GLU 147 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 1j0bB1 GLU 147 HG2 0.01 -0.08 0.13 -0.04 2.34 2.37 1j0bB1 GLU 147 HG3 0.02 0.19 0.16 -0.04 2.34 2.66 1j0bB1 GLY 148 H 0.01 -0.20 -0.11 -0.55 8.43 7.59 1j0bB1 GLY 148 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 1j0bB1 GLY 148 HA3 0.01 0.08 0.54 -0.51 4.01 4.13 1j0bB1 ARG 149 H 0.02 0.20 -0.33 -0.55 8.46 7.80 1j0bB1 ARG 149 HA 0.02 0.05 0.58 -0.75 4.34 4.24 1j0bB1 ARG 149 HB2 0.02 0.19 0.10 -0.04 1.90 2.17 1j0bB1 ARG 149 HB3 0.02 -0.06 -0.12 -0.04 1.80 1.60 1j0bB1 ARG 149 HG2 0.02 0.03 -0.13 -0.04 1.67 1.54 1j0bB1 ARG 149 HG3 0.02 0.01 -0.06 -0.04 1.67 1.59 1j0bB1 ARG 149 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 1j0bB1 ARG 149 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.09 1j0bB1 LYS 150 H 0.03 0.18 0.15 -0.55 8.42 8.22 1j0bB1 LYS 150 HA 0.03 0.13 0.62 -0.75 4.32 4.35 1j0bB1 LYS 150 HB2 0.04 0.00 0.34 -0.04 1.87 2.21 1j0bB1 LYS 150 HB3 0.05 0.05 0.07 -0.04 1.79 1.92 1j0bB1 LYS 150 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 1j0bB1 LYS 150 HG3 0.02 0.03 0.13 -0.04 1.46 1.61 1j0bB1 LYS 150 HD2 0.03 0.63 0.25 -0.04 1.69 2.56 1j0bB1 LYS 150 HD3 0.03 -0.05 0.06 -0.04 1.68 1.68 1j0bB1 LYS 150 HE2 0.02 -0.09 0.04 -0.04 2.99 2.92 1j0bB1 LYS 150 HE3 0.02 -0.01 0.09 -0.04 2.99 3.05 1j0bB1 PRO 151 HA 0.07 0.17 0.66 -0.51 4.44 4.83 1j0bB1 PRO 151 HB2 0.05 -0.14 0.02 -0.04 2.28 2.17 1j0bB1 PRO 151 HB3 0.05 0.03 -0.02 -0.04 2.02 2.03 1j0bB1 PRO 151 HG2 0.02 -0.08 -0.02 -0.04 2.03 1.90 1j0bB1 PRO 151 HG3 0.03 0.10 0.11 -0.04 2.03 2.22 1j0bB1 PRO 151 HD2 0.03 0.03 0.26 -0.04 3.68 3.96 1j0bB1 PRO 151 HD3 0.03 0.61 0.17 -0.04 3.65 4.42 1j0bB1 TYR 152 H 0.13 0.36 0.14 -0.55 8.29 8.37 1j0bB1 TYR 152 HA 0.02 0.15 0.66 -0.75 4.56 4.64 1j0bB1 TYR 152 HB2 0.01 0.10 -0.24 -0.04 3.06 2.89 1j0bB1 TYR 152 HB3 0.01 -0.13 0.06 -0.04 2.98 2.89 1j0bB1 TYR 152 HD2 0.02 0.02 -0.18 -0.04 7.15 6.97 1j0bB1 TYR 152 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.73 1j0bB1 VAL 153 H -0.21 0.21 0.08 -0.55 8.24 7.78 1j0bB1 VAL 153 HA 0.05 0.12 0.78 -0.75 4.13 4.32 1j0bB1 VAL 153 HB -0.08 0.01 0.03 -0.04 2.12 2.04 1j0bB1 VAL 153 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1j0bB1 VAL 153 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1j0bB1 ILE 154 H 0.08 0.55 0.29 -0.55 8.25 8.62 1j0bB1 ILE 154 HA 0.07 0.30 1.12 -0.75 4.18 4.91 1j0bB1 ILE 154 HB 0.18 -0.16 0.11 -0.04 1.89 1.98 1j0bB1 ILE 154 HG12 0.32 0.07 -0.27 -0.04 1.49 1.57 1j0bB1 ILE 154 HG13 0.19 0.27 -0.08 -0.04 1.21 1.55 1j0bB1 ILE 154 HG23 0.16 -0.01 -0.04 -0.04 0.93 1.00 1j0bB1 ILE 154 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.81 1j0bB1 PRO 155 HA -0.04 0.13 0.47 -0.51 4.44 4.49 1j0bB1 PRO 155 HB2 -0.05 -0.12 -0.20 -0.04 2.28 1.88 1j0bB1 PRO 155 HB3 -0.05 0.11 -0.00 -0.04 2.02 2.04 1j0bB1 PRO 155 HG2 -0.03 0.07 -0.03 -0.04 2.03 2.00 1j0bB1 PRO 155 HG3 -0.03 0.09 -0.04 -0.04 2.03 2.00 1j0bB1 PRO 155 HD2 0.03 0.01 0.12 -0.04 3.68 3.79 1j0bB1 PRO 155 HD3 -0.00 0.44 0.19 -0.04 3.65 4.23 1j0bB1 PRO 156 HA -0.27 -0.02 0.37 -0.51 4.44 4.02 1j0bB1 PRO 156 HB2 -0.31 0.06 0.12 -0.04 2.28 2.11 1j0bB1 PRO 156 HB3 -0.70 -0.04 0.07 -0.04 2.02 1.31 1j0bB1 PRO 156 HG2 -0.18 0.15 0.13 -0.04 2.03 2.09 1j0bB1 PRO 156 HG3 -0.21 -0.02 0.12 -0.04 2.03 1.88 1j0bB1 PRO 156 HD2 -0.08 0.18 0.19 -0.04 3.68 3.92 1j0bB1 PRO 156 HD3 -0.05 0.19 0.25 -0.04 3.65 4.01 1j0bB1 GLY 157 H -0.67 0.15 0.14 -0.55 8.43 7.50 1j0bB1 GLY 157 HA2 -0.81 -0.06 0.34 -0.51 4.01 2.98 1j0bB1 GLY 157 HA3 -0.32 -0.09 0.45 -0.51 4.01 3.54 1j0bB1 GLY 158 H -0.30 0.30 -0.19 -0.55 8.43 7.70 1j0bB1 GLY 158 HA2 0.03 0.08 0.25 -0.51 4.01 3.85 1j0bB1 GLY 158 HA3 0.04 0.00 0.34 -0.51 4.01 3.89 1j0bB1 ALA 159 H -0.12 0.48 -0.51 -0.55 8.40 7.70 1j0bB1 ALA 159 HA -0.06 -0.02 0.36 -0.75 4.34 3.86 1j0bB1 ALA 159 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.26 1j0bB1 SER 160 H -0.02 0.69 -0.25 -0.55 8.46 8.33 1j0bB1 SER 160 HA -0.03 0.28 0.82 -0.75 4.49 4.81 1j0bB1 SER 160 HB2 0.00 0.10 -0.03 -0.04 3.95 3.98 1j0bB1 SER 160 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.86 1j0bB1 PRO 161 HA -0.07 0.08 0.44 -0.51 4.44 4.38 1j0bB1 PRO 161 HB2 -0.07 0.08 0.02 -0.04 2.28 2.28 1j0bB1 PRO 161 HB3 -0.06 0.09 -0.16 -0.04 2.02 1.85 1j0bB1 PRO 161 HG2 -0.03 0.10 0.03 -0.04 2.03 2.09 1j0bB1 PRO 161 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1j0bB1 PRO 161 HD2 -0.03 0.13 0.19 -0.04 3.68 3.93 1j0bB1 PRO 161 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 1j0bB1 ILE 162 H -0.06 0.12 -0.20 -0.55 8.25 7.55 1j0bB1 ILE 162 HA -0.31 0.21 0.46 -0.75 4.18 3.78 1j0bB1 ILE 162 HB -0.07 0.01 0.06 -0.04 1.89 1.85 1j0bB1 ILE 162 HG12 -0.00 0.10 0.02 -0.04 1.49 1.56 1j0bB1 ILE 162 HG13 -0.08 -0.01 -0.01 -0.04 1.21 1.07 1j0bB1 ILE 162 HG23 0.06 -0.03 -0.24 -0.04 0.93 0.68 1j0bB1 ILE 162 HD13 -0.63 0.02 0.02 -0.04 0.88 0.25 1j0bB1 GLY 163 H -0.01 0.06 -0.25 -0.55 8.43 7.68 1j0bB1 GLY 163 HA2 0.08 0.17 0.63 -0.51 4.01 4.38 1j0bB1 GLY 163 HA3 0.05 0.02 0.37 -0.51 4.01 3.94 1j0bB1 THR 164 H -0.04 0.53 -0.16 -0.55 8.28 8.06 1j0bB1 THR 164 HA 0.01 -0.08 0.48 -0.75 4.39 4.05 1j0bB1 THR 164 HB -0.08 0.51 0.25 -0.04 4.32 4.96 1j0bB1 THR 164 HG23 -0.04 -0.04 -0.17 -0.04 1.22 0.93 1j0bB1 LEU 165 H -0.19 0.35 -0.35 -0.55 8.37 7.64 1j0bB1 LEU 165 HA -0.18 0.01 0.29 -0.75 4.35 3.72 1j0bB1 LEU 165 HB2 -0.84 0.13 -0.06 -0.04 1.64 0.83 1j0bB1 LEU 165 HB3 -0.70 0.02 0.06 -0.04 1.64 0.98 1j0bB1 LEU 165 HG -0.52 -0.02 0.14 -0.04 1.64 1.20 1j0bB1 LEU 165 HD13 -1.34 0.03 0.03 -0.04 0.93 -0.39 1j0bB1 LEU 165 HD23 -0.38 -0.01 -0.01 -0.04 0.89 0.45 1j0bB1 GLY 166 H 0.04 0.36 -1.15 -0.55 8.43 7.13 1j0bB1 GLY 166 HA2 0.21 0.18 0.31 -0.51 4.01 4.20 1j0bB1 GLY 166 HA3 0.12 0.00 0.18 -0.51 4.01 3.80 1j0bB1 TYR 167 H 0.24 0.31 0.04 -0.55 8.29 8.32 1j0bB1 TYR 167 HA 0.02 0.06 0.65 -0.75 4.56 4.53 1j0bB1 TYR 167 HB2 -0.01 0.02 0.12 -0.04 3.06 3.16 1j0bB1 TYR 167 HB3 -0.00 0.05 -0.04 -0.04 2.98 2.95 1j0bB1 TYR 167 HD2 -0.00 0.04 -0.02 -0.04 7.15 7.13 1j0bB1 TYR 167 HE2 -0.02 0.09 0.02 -0.04 6.85 6.90 1j0bB1 VAL 168 H 0.04 0.27 -0.41 -0.55 8.24 7.59 1j0bB1 VAL 168 HA 0.03 0.20 0.34 -0.75 4.13 3.95 1j0bB1 VAL 168 HB -0.06 0.15 0.06 -0.04 2.12 2.24 1j0bB1 VAL 168 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 1j0bB1 VAL 168 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.89 1j0bB1 ARG 169 H 0.02 0.34 -0.61 -0.55 8.46 7.66 1j0bB1 ARG 169 HA 0.06 0.09 0.54 -0.75 4.34 4.27 1j0bB1 ARG 169 HB2 0.16 0.12 0.06 -0.04 1.90 2.20 1j0bB1 ARG 169 HB3 0.06 0.16 0.13 -0.04 1.80 2.11 1j0bB1 ARG 169 HG2 0.05 -0.09 -0.11 -0.04 1.67 1.48 1j0bB1 ARG 169 HG3 0.12 -0.00 -0.00 -0.04 1.67 1.75 1j0bB1 ARG 169 HD2 0.22 0.06 -0.04 -0.04 3.22 3.42 1j0bB1 ARG 169 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 1j0bB1 ALA 170 H -0.07 0.11 -0.09 -0.55 8.40 7.80 1j0bB1 ALA 170 HA -0.09 0.04 0.36 -0.75 4.34 3.90 1j0bB1 ALA 170 HB3 -0.26 0.01 0.12 -0.04 1.41 1.24 1j0bB1 VAL 171 H 0.04 0.44 -0.47 -0.55 8.24 7.70 1j0bB1 VAL 171 HA 0.07 0.05 0.52 -0.75 4.13 4.01 1j0bB1 VAL 171 HB 0.05 0.01 -0.02 -0.04 2.12 2.12 1j0bB1 VAL 171 HG13 0.08 0.13 0.06 -0.04 0.97 1.20 1j0bB1 VAL 171 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 1j0bB1 GLY 172 H 0.04 0.31 -0.25 -0.55 8.43 7.99 1j0bB1 GLY 172 HA2 0.09 0.07 0.45 -0.51 4.01 4.11 1j0bB1 GLY 172 HA3 0.08 0.03 0.36 -0.51 4.01 3.98 1j0bB1 GLU 173 H 0.02 0.37 -0.23 -0.55 8.60 8.22 1j0bB1 GLU 173 HA 0.01 0.22 0.48 -0.75 4.29 4.24 1j0bB1 GLU 173 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 1j0bB1 GLU 173 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 1j0bB1 GLU 173 HG2 -0.05 -0.03 -0.09 -0.04 2.34 2.13 1j0bB1 GLU 173 HG3 -0.03 0.07 0.02 -0.04 2.34 2.35 1j0bB1 ILE 174 H 0.03 0.32 -0.37 -0.55 8.25 7.68 1j0bB1 ILE 174 HA 0.03 0.00 0.50 -0.75 4.18 3.96 1j0bB1 ILE 174 HB 0.07 0.12 0.17 -0.04 1.89 2.21 1j0bB1 ILE 174 HG12 0.06 -0.09 0.01 -0.04 1.49 1.42 1j0bB1 ILE 174 HG13 0.03 0.36 0.12 -0.04 1.21 1.69 1j0bB1 ILE 174 HG23 0.15 -0.02 -0.02 -0.04 0.93 0.99 1j0bB1 ILE 174 HD13 0.09 -0.05 -0.06 -0.04 0.88 0.82 1j0bB1 ALA 175 H 0.04 0.20 -0.69 -0.55 8.40 7.40 1j0bB1 ALA 175 HA 0.01 0.14 0.71 -0.75 4.34 4.44 1j0bB1 ALA 175 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1j0bB1 THR 176 H 0.01 0.19 -0.19 -0.55 8.28 7.75 1j0bB1 THR 176 HA -0.02 0.10 0.53 -0.75 4.39 4.24 1j0bB1 THR 176 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1j0bB1 THR 176 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 1j0bB1 GLN 177 H -0.01 0.10 -0.30 -0.55 8.47 7.71 1j0bB1 GLN 177 HA -0.02 0.21 0.83 -0.75 4.36 4.63 1j0bB1 GLN 177 HB2 -0.01 -0.09 -0.04 -0.04 2.15 1.97 1j0bB1 GLN 177 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 1j0bB1 GLN 177 HG2 -0.01 0.39 0.17 -0.04 2.40 2.91 1j0bB1 GLN 177 HG3 -0.00 -0.05 -0.00 -0.04 2.39 2.30 1j0bB1 GLN 177 HE21 -0.05 0.05 -0.11 -0.04 6.97 6.82 1j0bB1 GLN 177 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.53 1j0bB1 SER 178 H -0.03 0.25 -0.10 -0.55 8.46 8.03 1j0bB1 SER 178 HA -0.10 -0.17 0.33 -0.75 4.49 3.80 1j0bB1 SER 178 HB2 -0.05 0.32 0.27 -0.04 3.95 4.45 1j0bB1 SER 178 HB3 -0.17 0.05 0.11 -0.04 3.93 3.88 1j0bB1 GLU 179 H -0.17 0.01 0.21 -0.55 8.60 8.11 1j0bB1 GLU 179 HA -0.11 0.19 0.61 -0.75 4.29 4.22 1j0bB1 GLU 179 HB2 -0.11 -0.08 -0.04 -0.04 2.09 1.82 1j0bB1 GLU 179 HB3 -0.07 -0.02 0.11 -0.04 1.99 1.97 1j0bB1 GLU 179 HG2 -0.07 0.15 0.10 -0.04 2.34 2.49 1j0bB1 GLU 179 HG3 -0.04 -0.08 0.04 -0.04 2.34 2.22 1j0bB1 VAL 180 H -0.42 -0.02 -0.03 -0.55 8.24 7.23 1j0bB1 VAL 180 HA -0.28 0.20 0.86 -0.75 4.13 4.16 1j0bB1 VAL 180 HB -1.03 -0.05 -0.05 -0.04 2.12 0.94 1j0bB1 VAL 180 HG13 -0.22 -0.00 -0.33 -0.04 0.97 0.38 1j0bB1 VAL 180 HG23 -0.70 -0.01 -0.14 -0.04 0.95 0.07 1j0bB1 LYS 181 H -0.22 0.18 0.03 -0.55 8.42 7.85 1j0bB1 LYS 181 HA -0.28 0.15 0.68 -0.75 4.32 4.12 1j0bB1 LYS 181 HB2 -0.06 0.04 0.01 -0.04 1.87 1.81 1j0bB1 LYS 181 HB3 -0.10 0.07 -0.01 -0.04 1.79 1.70 1j0bB1 LYS 181 HG2 -0.07 -0.06 0.14 -0.04 1.46 1.42 1j0bB1 LYS 181 HG3 -0.05 0.02 0.03 -0.04 1.46 1.41 1j0bB1 LYS 181 HD2 -0.08 0.03 -0.03 -0.04 1.69 1.58 1j0bB1 LYS 181 HD3 -0.15 0.02 -0.25 -0.04 1.68 1.26 1j0bB1 LYS 181 HE2 -0.15 -0.25 0.21 -0.04 2.99 2.76 1j0bB1 LYS 181 HE3 -0.06 -0.04 0.07 -0.04 2.99 2.92 1j0bB1 PHE 182 H -0.30 0.20 0.01 -0.55 8.34 7.70 1j0bB1 PHE 182 HA 0.04 0.06 0.56 -0.75 4.62 4.52 1j0bB1 PHE 182 HB2 0.02 -0.00 -0.04 -0.04 3.15 3.09 1j0bB1 PHE 182 HB3 0.05 0.12 -0.02 -0.04 3.06 3.16 1j0bB1 PHE 182 HD2 0.04 0.02 -0.26 -0.04 7.28 7.04 1j0bB1 PHE 182 HE2 -0.16 -0.01 -0.17 -0.04 7.38 7.01 1j0bB1 PHE 182 HZ -0.25 -0.05 -0.14 -0.04 7.32 6.84 1j0bB1 ASP 183 H 0.21 0.60 0.45 -0.55 8.40 9.12 1j0bB1 ASP 183 HA 0.09 0.20 0.74 -0.75 4.63 4.90 1j0bB1 ASP 183 HB2 0.08 0.08 0.28 -0.04 2.71 3.11 1j0bB1 ASP 183 HB3 0.06 0.02 0.15 -0.04 2.70 2.90 1j0bB1 SER 184 H 0.10 0.27 0.31 -0.55 8.46 8.60 1j0bB1 SER 184 HA 0.07 0.16 0.85 -0.75 4.49 4.81 1j0bB1 SER 184 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 1j0bB1 SER 184 HB3 0.04 0.25 -0.05 -0.04 3.93 4.14 1j0bB1 ILE 185 H 0.04 0.66 0.31 -0.55 8.25 8.70 1j0bB1 ILE 185 HA -0.05 0.13 1.04 -0.75 4.18 4.54 1j0bB1 ILE 185 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 1j0bB1 ILE 185 HG12 -0.02 -0.00 -0.05 -0.04 1.49 1.38 1j0bB1 ILE 185 HG13 0.08 -0.03 -0.43 -0.04 1.21 0.79 1j0bB1 ILE 185 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 1j0bB1 ILE 185 HD13 0.11 0.01 -0.10 -0.04 0.88 0.86 1j0bB1 VAL 186 H 0.05 0.31 0.21 -0.55 8.24 8.26 1j0bB1 VAL 186 HA 0.07 0.48 0.92 -0.75 4.13 4.83 1j0bB1 VAL 186 HB 0.36 -0.12 -0.04 -0.04 2.12 2.28 1j0bB1 VAL 186 HG13 0.07 -0.05 -0.02 -0.04 0.97 0.92 1j0bB1 VAL 186 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1j0bB1 VAL 187 H 0.11 0.21 0.13 -0.55 8.24 8.14 1j0bB1 VAL 187 HA -0.00 -0.05 0.41 -0.75 4.13 3.73 1j0bB1 VAL 187 HB -0.10 0.27 0.34 -0.04 2.12 2.59 1j0bB1 VAL 187 HG13 -0.06 0.01 -0.33 -0.04 0.97 0.56 1j0bB1 VAL 187 HG23 -0.16 0.03 -0.04 -0.04 0.95 0.74 1j0bB1 ALA 188 H 0.11 0.05 0.11 -0.55 8.40 8.12 1j0bB1 ALA 188 HA 0.13 0.26 0.39 -0.75 4.34 4.37 1j0bB1 ALA 188 HB3 0.21 -0.02 -0.02 -0.04 1.41 1.54 1j0bB1 ALA 189 H 0.09 0.47 -0.11 -0.55 8.40 8.31 1j0bB1 ALA 189 HA -0.01 0.04 0.85 -0.75 4.34 4.46 1j0bB1 ALA 189 HB3 -0.05 0.04 -0.17 -0.04 1.41 1.18 1j0bB1 GLY 190 H 0.02 0.03 0.01 -0.55 8.43 7.95 1j0bB1 GLY 190 HA2 0.09 0.18 0.77 -0.51 4.01 4.54 1j0bB1 GLY 190 HA3 0.12 -0.05 0.35 -0.51 4.01 3.93 1j0bB1 SER 191 H -0.08 0.00 0.15 -0.55 8.46 8.00 1j0bB1 SER 191 HA -0.11 0.24 0.69 -0.75 4.49 4.55 1j0bB1 SER 191 HB2 -0.18 0.16 0.09 -0.04 3.95 3.98 1j0bB1 SER 191 HB3 -0.22 -0.18 -0.07 -0.04 3.93 3.43 1j0bB1 GLY 192 H -0.07 -0.17 -0.01 -0.55 8.43 7.64 1j0bB1 GLY 192 HA2 -0.06 0.02 0.24 -0.51 4.01 3.70 1j0bB1 GLY 192 HA3 -0.05 0.41 0.78 -0.51 4.01 4.63 1j0bB1 GLY 193 H -0.08 0.06 -0.06 -0.55 8.43 7.80 1j0bB1 GLY 193 HA2 -0.04 0.18 0.44 -0.51 4.01 4.09 1j0bB1 GLY 193 HA3 -0.04 0.20 0.25 -0.51 4.01 3.91 1j0bB1 THR 194 H -0.12 -0.06 -0.06 -0.55 8.28 7.49 1j0bB1 THR 194 HA -0.38 0.13 0.44 -0.75 4.39 3.83 1j0bB1 THR 194 HB -0.23 0.05 0.01 -0.04 4.32 4.12 1j0bB1 THR 194 HG23 -0.91 0.04 -0.03 -0.04 1.22 0.28 1j0bB1 LEU 195 H -0.10 -0.07 -0.33 -0.55 8.37 7.33 1j0bB1 LEU 195 HA -0.06 0.15 0.35 -0.75 4.35 4.04 1j0bB1 LEU 195 HB2 -0.06 -0.19 0.03 -0.04 1.64 1.38 1j0bB1 LEU 195 HB3 -0.04 0.12 -0.06 -0.04 1.64 1.62 1j0bB1 LEU 195 HG -0.03 -0.01 -0.13 -0.04 1.64 1.43 1j0bB1 LEU 195 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 1j0bB1 LEU 195 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 1j0bB1 ALA 196 H -0.04 0.38 -0.18 -0.55 8.40 8.01 1j0bB1 ALA 196 HA -0.02 0.09 0.36 -0.75 4.34 4.01 1j0bB1 ALA 196 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1j0bB1 GLY 197 H 0.00 0.50 0.09 -0.55 8.43 8.48 1j0bB1 GLY 197 HA2 0.01 0.05 0.28 -0.51 4.01 3.83 1j0bB1 GLY 197 HA3 0.08 0.10 0.34 -0.51 4.01 4.02 1j0bB1 LEU 198 H 0.04 0.34 -0.41 -0.55 8.37 7.79 1j0bB1 LEU 198 HA 0.10 0.03 0.25 -0.75 4.35 3.98 1j0bB1 LEU 198 HB2 -0.02 0.30 0.17 -0.04 1.64 2.06 1j0bB1 LEU 198 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 1j0bB1 LEU 198 HG 0.05 -0.09 -0.04 -0.04 1.64 1.52 1j0bB1 LEU 198 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1j0bB1 LEU 198 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 1j0bB1 SER 199 H 0.01 0.56 -0.24 -0.55 8.46 8.24 1j0bB1 SER 199 HA 0.02 0.03 0.56 -0.75 4.49 4.34 1j0bB1 SER 199 HB2 -0.00 0.03 0.23 -0.04 3.95 4.17 1j0bB1 SER 199 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1j0bB1 LEU 200 H 0.00 0.94 0.14 -0.55 8.37 8.91 1j0bB1 LEU 200 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1j0bB1 LEU 200 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.55 1j0bB1 LEU 200 HB3 -0.01 0.01 0.01 -0.04 1.64 1.60 1j0bB1 LEU 200 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 1j0bB1 LEU 200 HD13 -0.04 -0.02 -0.30 -0.04 0.93 0.53 1j0bB1 LEU 200 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1j0bB1 GLY 201 H 0.02 0.63 -0.29 -0.55 8.43 8.23 1j0bB1 GLY 201 HA2 -0.00 0.03 0.39 -0.51 4.01 3.92 1j0bB1 GLY 201 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 1j0bB1 LEU 202 H 0.02 0.59 0.01 -0.55 8.37 8.45 1j0bB1 LEU 202 HA 0.02 -0.05 0.39 -0.75 4.35 3.95 1j0bB1 LEU 202 HB2 0.02 0.08 0.29 -0.04 1.64 2.00 1j0bB1 LEU 202 HB3 0.02 0.10 0.06 -0.04 1.64 1.78 1j0bB1 LEU 202 HG 0.05 -0.03 0.07 -0.04 1.64 1.68 1j0bB1 LEU 202 HD13 0.04 0.03 -0.11 -0.04 0.93 0.84 1j0bB1 LEU 202 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 1j0bB1 SER 203 H 0.01 0.57 -0.07 -0.55 8.46 8.43 1j0bB1 SER 203 HA -0.00 0.01 0.37 -0.75 4.49 4.12 1j0bB1 SER 203 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1j0bB1 SER 203 HB3 -0.00 0.19 0.13 -0.04 3.93 4.21 1j0bB1 ILE 204 H -0.01 0.44 -0.30 -0.55 8.25 7.82 1j0bB1 ILE 204 HA -0.02 -0.01 0.44 -0.75 4.18 3.83 1j0bB1 ILE 204 HB -0.03 0.10 0.26 -0.04 1.89 2.18 1j0bB1 ILE 204 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 1j0bB1 ILE 204 HG13 -0.01 0.31 0.09 -0.04 1.21 1.56 1j0bB1 ILE 204 HG23 -0.05 -0.04 -0.14 -0.04 0.93 0.66 1j0bB1 ILE 204 HD13 -0.01 -0.05 -0.10 -0.04 0.88 0.68 1j0bB1 LEU 205 H -0.04 0.69 0.06 -0.55 8.37 8.53 1j0bB1 LEU 205 HA -0.17 -0.01 0.57 -0.75 4.35 3.98 1j0bB1 LEU 205 HB2 -0.03 0.03 0.10 -0.04 1.64 1.70 1j0bB1 LEU 205 HB3 -0.07 -0.06 0.10 -0.04 1.64 1.57 1j0bB1 LEU 205 HG -0.08 0.07 -0.05 -0.04 1.64 1.54 1j0bB1 LEU 205 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 1j0bB1 LEU 205 HD23 -0.51 -0.02 -0.03 -0.04 0.89 0.29 1j0bB1 ASN 206 H -0.02 0.24 -0.76 -0.55 8.53 7.44 1j0bB1 ASN 206 HA -0.01 0.01 0.29 -0.75 4.76 4.30 1j0bB1 ASN 206 HB2 -0.01 0.07 -0.13 -0.04 2.88 2.77 1j0bB1 ASN 206 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1j0bB1 ASN 206 HD21 0.00 -0.08 0.02 -0.04 7.03 6.93 1j0bB1 ASN 206 HD22 0.00 -0.01 0.19 -0.04 7.74 7.88 1j0bB1 GLU 207 H 0.00 0.26 -0.26 -0.55 8.60 8.05 1j0bB1 GLU 207 HA 0.01 0.12 0.54 -0.75 4.29 4.21 1j0bB1 GLU 207 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 1j0bB1 GLU 207 HB3 0.03 -0.04 -0.09 -0.04 1.99 1.84 1j0bB1 GLU 207 HG2 0.01 0.07 -0.11 -0.04 2.34 2.26 1j0bB1 GLU 207 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 1j0bB1 ASP 208 H 0.02 0.14 0.09 -0.55 8.40 8.10 1j0bB1 ASP 208 HA 0.02 0.16 0.49 -0.75 4.63 4.55 1j0bB1 ASP 208 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 1j0bB1 ASP 208 HB3 0.02 -0.02 0.19 -0.04 2.70 2.86 1j0bB1 ILE 209 H 0.04 0.42 -0.76 -0.55 8.25 7.40 1j0bB1 ILE 209 HA 0.07 0.32 0.83 -0.75 4.18 4.65 1j0bB1 ILE 209 HB 0.07 -0.05 -0.10 -0.04 1.89 1.76 1j0bB1 ILE 209 HG12 0.09 0.45 -0.13 -0.04 1.49 1.86 1j0bB1 ILE 209 HG13 0.05 -0.18 -0.33 -0.04 1.21 0.71 1j0bB1 ILE 209 HG23 0.12 -0.02 -0.46 -0.04 0.93 0.54 1j0bB1 ILE 209 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.81 1j0bB1 ARG 210 H 0.06 0.78 0.33 -0.55 8.46 9.08 1j0bB1 ARG 210 HA 0.04 0.25 0.75 -0.75 4.34 4.63 1j0bB1 ARG 210 HB2 0.06 -0.07 0.21 -0.04 1.90 2.06 1j0bB1 ARG 210 HB3 0.06 -0.05 -0.02 -0.04 1.80 1.75 1j0bB1 ARG 210 HG2 0.04 0.03 -0.11 -0.04 1.67 1.59 1j0bB1 ARG 210 HG3 0.05 0.21 0.06 -0.04 1.67 1.95 1j0bB1 ARG 210 HD2 0.06 -0.05 -0.05 -0.04 3.22 3.14 1j0bB1 ARG 210 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1j0bB1 PRO 211 HA 0.03 0.09 0.56 -0.51 4.44 4.62 1j0bB1 PRO 211 HB2 0.02 -0.12 0.32 -0.04 2.28 2.45 1j0bB1 PRO 211 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1j0bB1 PRO 211 HG2 0.02 0.09 0.13 -0.04 2.03 2.23 1j0bB1 PRO 211 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 1j0bB1 PRO 211 HD2 0.03 0.07 0.27 -0.04 3.68 4.01 1j0bB1 PRO 211 HD3 0.04 0.64 0.53 -0.04 3.65 4.82 1j0bB1 VAL 212 H 0.05 0.62 0.31 -0.55 8.24 8.67 1j0bB1 VAL 212 HA 0.09 0.08 0.94 -0.75 4.13 4.49 1j0bB1 VAL 212 HB 0.08 -0.03 0.03 -0.04 2.12 2.16 1j0bB1 VAL 212 HG13 0.29 -0.03 -0.22 -0.04 0.97 0.97 1j0bB1 VAL 212 HG23 0.11 0.06 -0.17 -0.04 0.95 0.91 1j0bB1 GLY 213 H 0.03 0.48 0.06 -0.55 8.43 8.45 1j0bB1 GLY 213 HA2 0.03 0.27 0.70 -0.51 4.01 4.50 1j0bB1 GLY 213 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 1j0bB1 ILE 214 H 0.07 0.45 -0.01 -0.55 8.25 8.20 1j0bB1 ILE 214 HA 0.16 0.35 0.85 -0.75 4.18 4.79 1j0bB1 ILE 214 HB 0.11 -0.23 0.04 -0.04 1.89 1.77 1j0bB1 ILE 214 HG12 0.07 -0.04 -0.19 -0.04 1.49 1.29 1j0bB1 ILE 214 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.10 1j0bB1 ILE 214 HG23 0.09 0.04 -0.12 -0.04 0.93 0.91 1j0bB1 ILE 214 HD13 -0.04 0.04 -0.16 -0.04 0.88 0.68 1j0bB1 ALA 215 H -0.03 0.32 -0.28 -0.55 8.40 7.86 1j0bB1 ALA 215 HA -0.08 0.07 0.37 -0.75 4.34 3.94 1j0bB1 ALA 215 HB3 -0.32 0.00 -0.06 -0.04 1.41 0.99 1j0bB1 VAL 216 H 0.04 0.31 0.30 -0.55 8.24 8.34 1j0bB1 VAL 216 HA 0.17 0.21 0.84 -0.75 4.13 4.59 1j0bB1 VAL 216 HB 0.15 0.06 0.31 -0.04 2.12 2.59 1j0bB1 VAL 216 HG13 0.19 0.05 -0.04 -0.04 0.97 1.13 1j0bB1 VAL 216 HG23 0.19 -0.01 -0.07 -0.04 0.95 1.01 1j0bB1 GLY 217 H 0.06 0.18 0.04 -0.55 8.43 8.16 1j0bB1 GLY 217 HA2 0.15 0.07 0.44 -0.51 4.01 4.16 1j0bB1 GLY 217 HA3 0.11 -0.07 0.46 -0.51 4.01 4.01 1j0bB1 ARG 218 H 0.07 0.07 0.17 -0.55 8.46 8.22 1j0bB1 ARG 218 HA 0.10 0.07 0.43 -0.75 4.34 4.19 1j0bB1 ARG 218 HB2 0.07 0.04 0.16 -0.04 1.90 2.12 1j0bB1 ARG 218 HB3 0.08 0.05 0.09 -0.04 1.80 1.98 1j0bB1 ARG 218 HG2 0.10 -0.05 -0.13 -0.04 1.67 1.55 1j0bB1 ARG 218 HG3 0.08 -0.09 0.12 -0.04 1.67 1.74 1j0bB1 ARG 218 HD2 0.08 0.07 0.00 -0.04 3.22 3.33 1j0bB1 ARG 218 HD3 0.06 -0.05 0.01 -0.04 3.22 3.20 1j0bB1 PHE 219 H 0.17 -0.01 0.16 -0.55 8.34 8.11 1j0bB1 PHE 219 HA 0.01 0.06 0.46 -0.75 4.62 4.40 1j0bB1 PHE 219 HB2 0.02 0.16 -0.32 -0.04 3.15 2.97 1j0bB1 PHE 219 HB3 0.01 -0.00 0.03 -0.04 3.06 3.05 1j0bB1 PHE 219 HD2 0.00 -0.15 -0.02 -0.04 7.28 7.07 1j0bB1 PHE 219 HE2 -0.03 -0.03 0.01 -0.04 7.38 7.29 1j0bB1 PHE 219 HZ -0.07 0.10 0.05 -0.04 7.32 7.37 1j0bB1 GLY 220 H 0.10 0.12 0.17 -0.55 8.43 8.27 1j0bB1 GLY 220 HA2 -0.04 0.14 0.40 -0.51 4.01 3.99 1j0bB1 GLY 220 HA3 0.02 -0.06 0.41 -0.51 4.01 3.87 1j0bB1 GLU 221 H 0.03 -0.20 0.21 -0.55 8.60 8.09 1j0bB1 GLU 221 HA -0.01 0.26 0.88 -0.75 4.29 4.66 1j0bB1 GLU 221 HB2 -0.01 0.09 0.05 -0.04 2.09 2.18 1j0bB1 GLU 221 HB3 0.01 -0.10 0.15 -0.04 1.99 2.01 1j0bB1 GLU 221 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 1j0bB1 GLU 221 HG3 0.01 -0.07 -0.25 -0.04 2.34 1.99 1j0bB1 VAL 222 H 0.04 -0.04 0.18 -0.55 8.24 7.87 1j0bB1 VAL 222 HA 0.03 0.08 0.44 -0.75 4.13 3.93 1j0bB1 VAL 222 HB 0.04 0.06 0.15 -0.04 2.12 2.32 1j0bB1 VAL 222 HG13 0.07 -0.07 0.03 -0.04 0.97 0.95 1j0bB1 VAL 222 HG23 0.03 0.04 -0.12 -0.04 0.95 0.86 1j0bB1 MET 223 H 0.12 0.06 -0.16 -0.55 8.47 7.95 1j0bB1 MET 223 HA 0.04 0.07 0.22 -0.75 4.52 4.10 1j0bB1 MET 223 HB2 0.09 -0.10 -0.18 -0.04 2.15 1.91 1j0bB1 MET 223 HB3 0.35 0.05 0.06 -0.04 2.03 2.45 1j0bB1 MET 223 HG2 -0.14 0.05 -0.25 -0.04 2.63 2.25 1j0bB1 MET 223 HG3 -0.07 -0.01 -0.05 -0.04 2.56 2.38 1j0bB1 MET 223 HE3 -0.08 -0.14 0.01 -0.04 2.10 1.85 1j0bB1 THR 224 H 0.18 0.21 -0.38 -0.55 8.28 7.74 1j0bB1 THR 224 HA 0.11 0.19 0.83 -0.75 4.39 4.77 1j0bB1 THR 224 HB 0.29 0.00 -0.01 -0.04 4.32 4.56 1j0bB1 THR 224 HG23 0.04 0.01 -0.17 -0.04 1.22 1.05 1j0bB1 SER 225 H 0.05 0.56 0.15 -0.55 8.46 8.68 1j0bB1 SER 225 HA 0.02 0.11 0.54 -0.75 4.49 4.40 1j0bB1 SER 225 HB2 0.01 0.07 0.17 -0.04 3.95 4.17 1j0bB1 SER 225 HB3 0.02 -0.10 0.15 -0.04 3.93 3.96 1j0bB1 LYS 226 H 0.02 0.41 0.18 -0.55 8.42 8.47 1j0bB1 LYS 226 HA 0.00 -0.00 0.39 -0.75 4.32 3.95 1j0bB1 LYS 226 HB2 0.01 -0.10 0.16 -0.04 1.87 1.91 1j0bB1 LYS 226 HB3 0.01 0.25 0.05 -0.04 1.79 2.06 1j0bB1 LYS 226 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 1j0bB1 LYS 226 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 1j0bB1 LYS 226 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1j0bB1 LYS 226 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.50 1j0bB1 LYS 226 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.96 1j0bB1 LYS 226 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1j0bB1 LEU 227 H 0.02 0.11 -0.88 -0.55 8.37 7.07 1j0bB1 LEU 227 HA -0.02 -0.01 0.36 -0.75 4.35 3.93 1j0bB1 LEU 227 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1j0bB1 LEU 227 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 1j0bB1 LEU 227 HG -0.00 0.06 -0.39 -0.04 1.64 1.27 1j0bB1 LEU 227 HD13 -0.02 -0.05 -0.05 -0.04 0.93 0.77 1j0bB1 LEU 227 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1j0bB1 ASP 228 H 0.01 0.43 -0.21 -0.55 8.40 8.08 1j0bB1 ASP 228 HA -0.00 0.02 0.40 -0.75 4.63 4.29 1j0bB1 ASP 228 HB2 0.00 0.14 0.20 -0.04 2.71 3.01 1j0bB1 ASP 228 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1j0bB1 ASN 229 H -0.00 0.43 -0.13 -0.55 8.53 8.29 1j0bB1 ASN 229 HA -0.01 0.05 0.42 -0.75 4.76 4.47 1j0bB1 ASN 229 HB2 -0.00 0.01 0.07 -0.04 2.88 2.92 1j0bB1 ASN 229 HB3 -0.01 0.03 0.16 -0.04 2.79 2.94 1j0bB1 ASN 229 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1j0bB1 ASN 229 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 1j0bB1 LEU 230 H -0.01 0.62 -0.08 -0.55 8.37 8.35 1j0bB1 LEU 230 HA -0.02 -0.04 0.30 -0.75 4.35 3.83 1j0bB1 LEU 230 HB2 -0.02 0.20 0.16 -0.04 1.64 1.94 1j0bB1 LEU 230 HB3 -0.02 0.12 0.09 -0.04 1.64 1.78 1j0bB1 LEU 230 HG -0.03 0.03 -0.11 -0.04 1.64 1.48 1j0bB1 LEU 230 HD13 -0.04 -0.00 -0.21 -0.04 0.93 0.63 1j0bB1 LEU 230 HD23 -0.04 -0.03 -0.27 -0.04 0.89 0.51 1j0bB1 ILE 231 H -0.02 0.56 -0.20 -0.55 8.25 8.04 1j0bB1 ILE 231 HA -0.02 -0.03 0.44 -0.75 4.18 3.82 1j0bB1 ILE 231 HB -0.02 -0.12 0.09 -0.04 1.89 1.80 1j0bB1 ILE 231 HG12 -0.01 0.04 -0.18 -0.04 1.49 1.30 1j0bB1 ILE 231 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.20 1j0bB1 ILE 231 HG23 -0.01 0.23 0.09 -0.04 0.93 1.20 1j0bB1 ILE 231 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.74 1j0bB1 LYS 232 H -0.01 0.59 -0.49 -0.55 8.42 7.95 1j0bB1 LYS 232 HA -0.01 0.08 0.60 -0.75 4.32 4.24 1j0bB1 LYS 232 HB2 -0.01 0.16 0.20 -0.04 1.87 2.18 1j0bB1 LYS 232 HB3 -0.01 -0.04 0.24 -0.04 1.79 1.94 1j0bB1 LYS 232 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1j0bB1 LYS 232 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1j0bB1 LYS 232 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1j0bB1 LYS 232 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1j0bB1 LYS 232 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1j0bB1 LYS 232 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1j0bB1 GLU 233 H -0.02 0.46 0.13 -0.55 8.60 8.63 1j0bB1 GLU 233 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1j0bB1 GLU 233 HB2 -0.03 0.02 0.05 -0.04 2.09 2.10 1j0bB1 GLU 233 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 1j0bB1 GLU 233 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1j0bB1 GLU 233 HG3 -0.02 0.18 -0.03 -0.04 2.34 2.44 1j0bB1 ALA 234 H -0.03 0.44 -0.31 -0.55 8.40 7.94 1j0bB1 ALA 234 HA -0.07 0.00 0.40 -0.75 4.34 3.92 1j0bB1 ALA 234 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1j0bB1 ALA 235 H -0.02 0.34 -0.28 -0.55 8.40 7.89 1j0bB1 ALA 235 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1j0bB1 ALA 235 HB3 -0.01 0.12 0.08 -0.04 1.41 1.56 1j0bB1 GLU 236 H -0.01 0.53 -0.13 -0.55 8.60 8.45 1j0bB1 GLU 236 HA 0.01 0.02 0.49 -0.75 4.29 4.05 1j0bB1 GLU 236 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 1j0bB1 GLU 236 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1j0bB1 GLU 236 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1j0bB1 GLU 236 HG3 -0.00 0.09 -0.01 -0.04 2.34 2.38 1j0bB1 LEU 237 H -0.00 0.25 -0.66 -0.55 8.37 7.41 1j0bB1 LEU 237 HA 0.07 0.01 0.49 -0.75 4.35 4.18 1j0bB1 LEU 237 HB2 -0.05 0.04 0.24 -0.04 1.64 1.83 1j0bB1 LEU 237 HB3 -0.08 0.04 0.01 -0.04 1.64 1.57 1j0bB1 LEU 237 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 1j0bB1 LEU 237 HD13 -0.21 -0.05 -0.13 -0.04 0.93 0.50 1j0bB1 LEU 237 HD23 0.19 0.01 0.04 -0.04 0.89 1.09 1j0bB1 LEU 238 H 0.03 0.26 -0.04 -0.55 8.37 8.07 1j0bB1 LEU 238 HA 0.17 0.14 0.58 -0.75 4.35 4.49 1j0bB1 LEU 238 HB2 0.02 -0.00 0.00 -0.04 1.64 1.62 1j0bB1 LEU 238 HB3 0.05 0.00 0.09 -0.04 1.64 1.73 1j0bB1 LEU 238 HG -0.03 0.07 0.00 -0.04 1.64 1.64 1j0bB1 LEU 238 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1j0bB1 LEU 238 HD23 0.15 0.02 -0.05 -0.04 0.89 0.96 1j0bB1 GLY 239 H 0.04 0.00 -0.79 -0.55 8.43 7.13 1j0bB1 GLY 239 HA2 0.01 -0.07 0.31 -0.51 4.01 3.76 1j0bB1 GLY 239 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1j0bB1 VAL 240 H 0.01 0.47 0.02 -0.55 8.24 8.18 1j0bB1 VAL 240 HA 0.00 0.04 0.52 -0.75 4.13 3.94 1j0bB1 VAL 240 HB 0.00 0.11 0.01 -0.04 2.12 2.20 1j0bB1 VAL 240 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.58 1j0bB1 VAL 240 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1j0bB1 LYS 241 H -0.00 0.11 0.08 -0.55 8.42 8.06 1j0bB1 LYS 241 HA -0.00 0.05 0.48 -0.75 4.32 4.09 1j0bB1 LYS 241 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1j0bB1 LYS 241 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 1j0bB1 LYS 241 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1j0bB1 LYS 241 HG3 -0.00 0.13 0.13 -0.04 1.46 1.67 1j0bB1 LYS 241 HD2 -0.00 -0.08 0.12 -0.04 1.69 1.69 1j0bB1 LYS 241 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.69 1j0bB1 LYS 241 HE2 -0.00 0.00 0.02 -0.04 2.99 2.98 1j0bB1 LYS 241 HE3 -0.00 0.05 0.06 -0.04 2.99 3.05 1j0bB1 VAL 242 H -0.00 0.11 0.17 -0.55 8.24 7.97 1j0bB1 VAL 242 HA -0.00 0.26 0.86 -0.75 4.13 4.49 1j0bB1 VAL 242 HB -0.00 0.09 -0.02 -0.04 2.12 2.15 1j0bB1 VAL 242 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.96 1j0bB1 VAL 242 HG23 -0.00 -0.04 -0.25 -0.04 0.95 0.62 1j0bB1 GLU 243 H -0.00 0.23 -0.03 -0.55 8.60 8.25 1j0bB1 GLU 243 HA 0.00 0.12 0.84 -0.75 4.29 4.50 1j0bB1 GLU 243 HB2 0.00 -0.02 0.19 -0.04 2.09 2.22 1j0bB1 GLU 243 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 1j0bB1 GLU 243 HG2 -0.00 -0.04 -0.29 -0.04 2.34 1.96 1j0bB1 GLU 243 HG3 -0.00 0.13 0.02 -0.04 2.34 2.45 1j0bB1 VAL 244 H 0.00 0.13 -0.21 -0.55 8.24 7.61 1j0bB1 VAL 244 HA 0.00 -0.13 0.34 -0.75 4.13 3.58 1j0bB1 VAL 244 HB 0.01 0.13 -0.04 -0.04 2.12 2.18 1j0bB1 VAL 244 HG13 0.00 0.02 -0.05 -0.04 0.97 0.91 1j0bB1 VAL 244 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 1j0bB1 ARG 245 H 0.00 -0.04 0.07 -0.55 8.46 7.94 1j0bB1 ARG 245 HA 0.00 0.02 0.26 -0.75 4.34 3.87 1j0bB1 ARG 245 HB2 0.00 -0.05 0.09 -0.04 1.90 1.90 1j0bB1 ARG 245 HB3 0.00 -0.11 0.14 -0.04 1.80 1.79 1j0bB1 ARG 245 HG2 0.00 0.00 -0.12 -0.04 1.67 1.51 1j0bB1 ARG 245 HG3 0.00 0.16 -0.15 -0.04 1.67 1.64 1j0bB1 ARG 245 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1j0bB1 ARG 245 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.12 1j0bB1 PRO 246 HA 0.01 0.17 0.62 -0.51 4.44 4.73 1j0bB1 PRO 246 HB2 0.00 0.22 0.36 -0.04 2.28 2.83 1j0bB1 PRO 246 HB3 0.01 -0.02 0.22 -0.04 2.02 2.18 1j0bB1 PRO 246 HG2 -0.01 0.02 -0.09 -0.04 2.03 1.91 1j0bB1 PRO 246 HG3 -0.01 -0.09 0.00 -0.04 2.03 1.89 1j0bB1 PRO 246 HD2 -0.00 -0.02 0.14 -0.04 3.68 3.76 1j0bB1 PRO 246 HD3 -0.00 0.13 0.12 -0.04 3.65 3.86 1j0bB1 GLU 247 H 0.01 0.72 0.42 -0.55 8.60 9.20 1j0bB1 GLU 247 HA -0.08 0.15 0.75 -0.75 4.29 4.35 1j0bB1 GLU 247 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 1j0bB1 GLU 247 HB3 -0.17 -0.10 0.11 -0.04 1.99 1.79 1j0bB1 GLU 247 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 1j0bB1 GLU 247 HG3 0.04 0.04 -0.15 -0.04 2.34 2.23 1j0bB1 LEU 248 H -0.40 0.13 0.04 -0.55 8.37 7.60 1j0bB1 LEU 248 HA -0.08 0.28 0.62 -0.75 4.35 4.41 1j0bB1 LEU 248 HB2 -0.06 0.18 -0.40 -0.04 1.64 1.33 1j0bB1 LEU 248 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1j0bB1 LEU 248 HG -0.58 -0.11 -0.12 -0.04 1.64 0.79 1j0bB1 LEU 248 HD13 -0.14 0.00 -0.06 -0.04 0.93 0.69 1j0bB1 LEU 248 HD23 -0.18 -0.00 -0.12 -0.04 0.89 0.54 1j0bB1 TYR 249 H 0.11 0.28 0.14 -0.55 8.29 8.27 1j0bB1 TYR 249 HA 0.18 0.07 0.63 -0.75 4.56 4.69 1j0bB1 TYR 249 HB2 0.28 -0.01 0.05 -0.04 3.06 3.34 1j0bB1 TYR 249 HB3 0.27 0.06 -0.02 -0.04 2.98 3.25 1j0bB1 TYR 249 HD2 0.08 0.02 -0.02 -0.04 7.15 7.18 1j0bB1 TYR 249 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 1j0bB1 ASP 250 H 0.27 0.18 0.21 -0.55 8.40 8.51 1j0bB1 ASP 250 HA 0.09 -0.00 0.47 -0.75 4.63 4.43 1j0bB1 ASP 250 HB2 0.55 0.07 0.10 -0.04 2.71 3.40 1j0bB1 ASP 250 HB3 0.15 0.04 0.16 -0.04 2.70 3.02 1j0bB1 TYR 251 H 0.21 0.46 0.02 -0.55 8.29 8.43 1j0bB1 TYR 251 HA -0.08 0.10 0.58 -0.75 4.56 4.41 1j0bB1 TYR 251 HB2 0.10 0.10 -0.04 -0.04 3.06 3.18 1j0bB1 TYR 251 HB3 0.18 -0.03 0.18 -0.04 2.98 3.27 1j0bB1 TYR 251 HD2 0.04 0.01 -0.34 -0.04 7.15 6.81 1j0bB1 TYR 251 HE2 -0.17 -0.01 -0.07 -0.04 6.85 6.56 1j0bB1 SER 252 H 0.11 0.10 -0.10 -0.55 8.46 8.02 1j0bB1 SER 252 HA 0.30 0.22 0.57 -0.75 4.49 4.83 1j0bB1 SER 252 HB2 0.17 0.10 -0.50 -0.04 3.95 3.68 1j0bB1 SER 252 HB3 0.15 -0.19 -0.59 -0.04 3.93 3.26 1j0bB1 PHE 253 H -0.05 0.06 -0.28 -0.55 8.34 7.51 1j0bB1 PHE 253 HA 0.03 0.06 0.21 -0.75 4.62 4.16 1j0bB1 PHE 253 HB2 0.01 0.36 0.06 -0.04 3.15 3.54 1j0bB1 PHE 253 HB3 -0.01 -0.03 0.19 -0.04 3.06 3.17 1j0bB1 PHE 253 HD2 0.04 0.02 -0.30 -0.04 7.28 7.00 1j0bB1 PHE 253 HE2 0.06 0.05 -0.02 -0.04 7.38 7.43 1j0bB1 PHE 253 HZ -0.43 0.02 -0.11 -0.04 7.32 6.76 1j0bB1 GLY 254 H 0.08 -0.03 -0.35 -0.55 8.43 7.58 1j0bB1 GLY 254 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 1j0bB1 GLY 254 HA3 0.06 0.23 0.69 -0.51 4.01 4.49 1j0bB1 GLU 255 H 0.09 0.43 -0.30 -0.55 8.60 8.27 1j0bB1 GLU 255 HA 0.09 0.04 0.70 -0.75 4.29 4.36 1j0bB1 GLU 255 HB2 0.04 -0.03 0.04 -0.04 2.09 2.11 1j0bB1 GLU 255 HB3 0.04 0.04 -0.17 -0.04 1.99 1.85 1j0bB1 GLU 255 HG2 0.02 0.02 -0.03 -0.04 2.34 2.30 1j0bB1 GLU 255 HG3 -0.01 0.02 -0.25 -0.04 2.34 2.06 1j0bB1 TYR 256 H 0.19 0.02 0.18 -0.55 8.29 8.13 1j0bB1 TYR 256 HA -0.00 0.28 0.65 -0.75 4.56 4.74 1j0bB1 TYR 256 HB2 0.05 -0.07 0.27 -0.04 3.06 3.26 1j0bB1 TYR 256 HB3 -0.00 -0.02 0.22 -0.04 2.98 3.13 1j0bB1 TYR 256 HD2 -0.04 0.13 0.10 -0.04 7.15 7.30 1j0bB1 TYR 256 HE2 -0.15 -0.05 0.05 -0.04 6.85 6.66 1j0bB1 GLY 257 H -0.37 0.20 0.34 -0.55 8.43 8.05 1j0bB1 GLY 257 HA2 -0.55 -0.08 0.40 -0.51 4.01 3.27 1j0bB1 GLY 257 HA3 -0.48 0.05 0.63 -0.51 4.01 3.71 1j0bB1 LYS 258 H -0.13 0.32 0.03 -0.55 8.42 8.09 1j0bB1 LYS 258 HA -0.18 0.07 0.74 -0.75 4.32 4.19 1j0bB1 LYS 258 HB2 -0.04 0.05 0.06 -0.04 1.87 1.91 1j0bB1 LYS 258 HB3 -0.02 0.08 0.18 -0.04 1.79 2.00 1j0bB1 LYS 258 HG2 -0.05 -0.06 -0.09 -0.04 1.46 1.21 1j0bB1 LYS 258 HG3 -0.09 -0.05 0.03 -0.04 1.46 1.30 1j0bB1 LYS 258 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 1j0bB1 LYS 258 HD3 0.02 0.00 0.04 -0.04 1.68 1.71 1j0bB1 LYS 258 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1j0bB1 LYS 258 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1j0bB1 ILE 259 H -0.20 0.20 0.15 -0.55 8.25 7.84 1j0bB1 ILE 259 HA -0.25 0.14 0.91 -0.75 4.18 4.23 1j0bB1 ILE 259 HB -0.19 -0.00 0.17 -0.04 1.89 1.83 1j0bB1 ILE 259 HG12 -0.18 0.02 -0.12 -0.04 1.49 1.17 1j0bB1 ILE 259 HG13 -0.30 0.02 -0.49 -0.04 1.21 0.40 1j0bB1 ILE 259 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.64 1j0bB1 ILE 259 HD13 -0.43 -0.02 0.01 -0.04 0.88 0.40 1j0bB1 THR 260 H -0.41 0.16 0.13 -0.55 8.28 7.60 1j0bB1 THR 260 HA -0.15 0.32 0.84 -0.75 4.39 4.64 1j0bB1 THR 260 HB -0.10 0.10 0.12 -0.04 4.32 4.40 1j0bB1 THR 260 HG23 -0.25 0.07 -0.08 -0.04 1.22 0.91 1j0bB1 GLY 261 H -0.09 0.29 0.17 -0.55 8.43 8.24 1j0bB1 GLY 261 HA2 -0.09 0.14 0.32 -0.51 4.01 3.86 1j0bB1 GLY 261 HA3 -0.07 0.20 0.38 -0.51 4.01 4.01 1j0bB1 GLU 262 H -0.22 -0.06 -0.79 -0.55 8.60 6.99 1j0bB1 GLU 262 HA -0.18 0.21 0.79 -0.75 4.29 4.35 1j0bB1 GLU 262 HB2 -0.13 -0.04 0.02 -0.04 2.09 1.90 1j0bB1 GLU 262 HB3 -0.67 0.07 0.00 -0.04 1.99 1.35 1j0bB1 GLU 262 HG2 0.04 0.08 -0.03 -0.04 2.34 2.40 1j0bB1 GLU 262 HG3 -0.04 0.07 -0.12 -0.04 2.34 2.21 1j0bB1 VAL 263 H -0.48 0.12 0.04 -0.55 8.24 7.37 1j0bB1 VAL 263 HA -0.20 0.11 0.34 -0.75 4.13 3.63 1j0bB1 VAL 263 HB -0.30 0.05 0.08 -0.04 2.12 1.91 1j0bB1 VAL 263 HG13 -0.12 0.04 -0.09 -0.04 0.97 0.76 1j0bB1 VAL 263 HG23 -0.91 0.04 0.10 -0.04 0.95 0.14 1j0bB1 ALA 264 H -0.19 0.38 -0.29 -0.55 8.40 7.76 1j0bB1 ALA 264 HA -0.08 0.05 0.47 -0.75 4.34 4.02 1j0bB1 ALA 264 HB3 -0.09 0.03 -0.09 -0.04 1.41 1.22 1j0bB1 GLN 265 H -0.09 0.37 -0.21 -0.55 8.47 8.00 1j0bB1 GLN 265 HA -0.03 0.08 0.48 -0.75 4.36 4.13 1j0bB1 GLN 265 HB2 -0.04 0.32 0.27 -0.04 2.15 2.65 1j0bB1 GLN 265 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1j0bB1 GLN 265 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 1j0bB1 GLN 265 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.31 1j0bB1 GLN 265 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1j0bB1 GLN 265 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1j0bB1 ILE 266 H -0.04 0.42 -0.23 -0.55 8.25 7.85 1j0bB1 ILE 266 HA 0.07 0.05 0.34 -0.75 4.18 3.89 1j0bB1 ILE 266 HB 0.12 0.11 0.12 -0.04 1.89 2.21 1j0bB1 ILE 266 HG12 0.28 -0.07 -0.11 -0.04 1.49 1.55 1j0bB1 ILE 266 HG13 0.27 -0.07 0.05 -0.04 1.21 1.42 1j0bB1 ILE 266 HG23 0.07 0.02 -0.12 -0.04 0.93 0.86 1j0bB1 ILE 266 HD13 0.19 0.02 -0.01 -0.04 0.88 1.04 1j0bB1 ILE 267 H -0.02 0.26 -0.82 -0.55 8.25 7.12 1j0bB1 ILE 267 HA -0.02 -0.01 0.55 -0.75 4.18 3.94 1j0bB1 ILE 267 HB -0.04 0.26 0.19 -0.04 1.89 2.26 1j0bB1 ILE 267 HG12 -0.01 -0.16 -0.16 -0.04 1.49 1.12 1j0bB1 ILE 267 HG13 -0.03 0.52 0.06 -0.04 1.21 1.71 1j0bB1 ILE 267 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1j0bB1 ILE 267 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.62 1j0bB1 ARG 268 H -0.03 0.42 0.06 -0.55 8.46 8.36 1j0bB1 ARG 268 HA -0.03 0.01 0.39 -0.75 4.34 3.95 1j0bB1 ARG 268 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 1j0bB1 ARG 268 HB3 -0.02 0.11 0.17 -0.04 1.80 2.02 1j0bB1 ARG 268 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.44 1j0bB1 ARG 268 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.65 1j0bB1 ARG 268 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1j0bB1 ARG 268 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1j0bB1 LYS 269 H -0.00 0.44 -0.38 -0.55 8.42 7.93 1j0bB1 LYS 269 HA 0.00 0.08 0.41 -0.75 4.32 4.06 1j0bB1 LYS 269 HB2 0.05 -0.03 0.09 -0.04 1.87 1.93 1j0bB1 LYS 269 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.73 1j0bB1 LYS 269 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.38 1j0bB1 LYS 269 HG3 0.01 0.49 0.04 -0.04 1.46 1.96 1j0bB1 LYS 269 HD2 0.05 -0.11 -0.33 -0.04 1.69 1.26 1j0bB1 LYS 269 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.60 1j0bB1 LYS 269 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 1j0bB1 LYS 269 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 1j0bB1 VAL 270 H -0.02 0.44 -0.09 -0.55 8.24 8.02 1j0bB1 VAL 270 HA -0.10 -0.01 0.41 -0.75 4.13 3.69 1j0bB1 VAL 270 HB -0.18 0.09 0.14 -0.04 2.12 2.12 1j0bB1 VAL 270 HG13 -0.52 -0.03 -0.05 -0.04 0.97 0.33 1j0bB1 VAL 270 HG23 -0.18 0.13 0.13 -0.04 0.95 0.99 1j0bB1 GLY 271 H -0.05 0.65 -0.13 -0.55 8.43 8.36 1j0bB1 GLY 271 HA2 -0.03 0.01 0.41 -0.51 4.01 3.90 1j0bB1 GLY 271 HA3 -0.03 0.03 0.28 -0.51 4.01 3.77 1j0bB1 THR 272 H -0.02 0.76 -0.01 -0.55 8.28 8.47 1j0bB1 THR 272 HA -0.01 0.07 0.48 -0.75 4.39 4.16 1j0bB1 THR 272 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1j0bB1 THR 272 HG23 -0.02 0.00 0.11 -0.04 1.22 1.28 1j0bB1 ARG 273 H -0.02 0.25 -0.36 -0.55 8.46 7.77 1j0bB1 ARG 273 HA -0.01 0.24 1.07 -0.75 4.34 4.88 1j0bB1 ARG 273 HB2 -0.01 0.34 0.11 -0.04 1.90 2.30 1j0bB1 ARG 273 HB3 -0.01 -0.15 -0.03 -0.04 1.80 1.57 1j0bB1 ARG 273 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.69 1j0bB1 ARG 273 HG3 -0.01 0.04 -0.09 -0.04 1.67 1.57 1j0bB1 ARG 273 HD2 0.00 -0.09 -0.06 -0.04 3.22 3.03 1j0bB1 ARG 273 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1j0bB1 GLU 274 H -0.04 0.32 0.09 -0.55 8.60 8.43 1j0bB1 GLU 274 HA -0.04 0.16 0.94 -0.75 4.29 4.60 1j0bB1 GLU 274 HB2 -0.08 0.14 0.15 -0.04 2.09 2.26 1j0bB1 GLU 274 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.94 1j0bB1 GLU 274 HG2 -0.04 -0.04 -0.21 -0.04 2.34 2.01 1j0bB1 GLU 274 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.18 1j0bB1 GLY 275 H -0.02 0.25 0.17 -0.55 8.43 8.29 1j0bB1 GLY 275 HA2 -0.01 0.18 0.41 -0.51 4.01 4.09 1j0bB1 GLY 275 HA3 0.00 0.05 0.53 -0.51 4.01 4.08 1j0bB1 ILE 276 H -0.03 0.34 0.05 -0.55 8.25 8.06 1j0bB1 ILE 276 HA 0.04 0.15 0.79 -0.75 4.18 4.41 1j0bB1 ILE 276 HB -0.03 -0.05 -0.13 -0.04 1.89 1.64 1j0bB1 ILE 276 HG12 0.04 0.11 -0.17 -0.04 1.49 1.43 1j0bB1 ILE 276 HG13 0.01 0.10 -0.69 -0.04 1.21 0.59 1j0bB1 ILE 276 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.94 1j0bB1 ILE 276 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1j0bB1 ILE 277 H 0.09 0.17 0.10 -0.55 8.25 8.06 1j0bB1 ILE 277 HA 0.01 0.18 0.80 -0.75 4.18 4.42 1j0bB1 ILE 277 HB 0.09 -0.08 -0.00 -0.04 1.89 1.85 1j0bB1 ILE 277 HG12 0.01 0.07 -0.15 -0.04 1.49 1.38 1j0bB1 ILE 277 HG13 0.04 -0.03 -0.02 -0.04 1.21 1.16 1j0bB1 ILE 277 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.89 1j0bB1 ILE 277 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 1j0bB1 LEU 278 H 0.01 0.30 0.21 -0.55 8.37 8.35 1j0bB1 LEU 278 HA 0.08 0.10 0.72 -0.75 4.35 4.50 1j0bB1 LEU 278 HB2 -0.00 0.03 -0.16 -0.04 1.64 1.47 1j0bB1 LEU 278 HB3 -0.03 -0.11 -0.19 -0.04 1.64 1.27 1j0bB1 LEU 278 HG -0.10 0.04 -0.20 -0.04 1.64 1.35 1j0bB1 LEU 278 HD13 -0.25 0.03 -0.06 -0.04 0.93 0.61 1j0bB1 LEU 278 HD23 -0.21 0.06 -0.36 -0.04 0.89 0.33 1j0bB1 ASP 279 H 0.12 -0.06 0.16 -0.55 8.40 8.08 1j0bB1 ASP 279 HA 0.05 0.44 1.03 -0.75 4.63 5.40 1j0bB1 ASP 279 HB2 0.13 -0.04 0.13 -0.04 2.71 2.89 1j0bB1 ASP 279 HB3 0.14 0.16 -0.01 -0.04 2.70 2.95 1j0bB1 PRO 280 HA -0.04 0.17 0.48 -0.51 4.44 4.54 1j0bB1 PRO 280 HB2 -0.07 0.06 0.05 -0.04 2.28 2.28 1j0bB1 PRO 280 HB3 -0.05 0.12 -0.00 -0.04 2.02 2.04 1j0bB1 PRO 280 HG2 0.08 -0.05 -0.11 -0.04 2.03 1.91 1j0bB1 PRO 280 HG3 0.04 0.21 -0.08 -0.04 2.03 2.16 1j0bB1 PRO 280 HD2 0.05 -0.07 0.02 -0.04 3.68 3.64 1j0bB1 PRO 280 HD3 0.00 0.31 0.07 -0.04 3.65 3.99 1j0bB1 VAL 281 H 0.06 -0.20 -0.40 -0.55 8.24 7.15 1j0bB1 VAL 281 HA -0.17 0.40 1.08 -0.75 4.13 4.68 1j0bB1 VAL 281 HB -0.24 0.11 -0.03 -0.04 2.12 1.92 1j0bB1 VAL 281 HG13 0.17 -0.04 0.03 -0.04 0.97 1.09 1j0bB1 VAL 281 HG23 -0.66 -0.02 0.01 -0.04 0.95 0.23 1j0bB1 TYR 282 H 0.20 -0.14 0.02 -0.55 8.29 7.83 1j0bB1 TYR 282 HA 0.17 0.38 1.08 -0.75 4.56 5.43 1j0bB1 TYR 282 HB2 0.15 -0.14 0.21 -0.04 3.06 3.24 1j0bB1 TYR 282 HB3 0.14 0.07 0.06 -0.04 2.98 3.20 1j0bB1 TYR 282 HD2 0.18 -0.01 -0.01 -0.04 7.15 7.27 1j0bB1 TYR 282 HE2 0.27 -0.03 0.01 -0.04 6.85 7.06 1j0bB1 THR 283 H 0.30 0.10 0.20 -0.55 8.28 8.34 1j0bB1 THR 283 HA 0.29 0.10 0.42 -0.75 4.39 4.44 1j0bB1 THR 283 HB 0.05 0.15 0.12 -0.04 4.32 4.60 1j0bB1 THR 283 HG23 0.15 0.02 0.10 -0.04 1.22 1.45 1j0bB1 GLY 284 H 0.13 0.29 -0.06 -0.55 8.43 8.25 1j0bB1 GLY 284 HA2 0.08 0.10 0.43 -0.51 4.01 4.11 1j0bB1 GLY 284 HA3 0.06 0.24 0.20 -0.51 4.01 4.00 1j0bB1 LYS 285 H 0.14 0.16 -0.20 -0.55 8.42 7.97 1j0bB1 LYS 285 HA 0.30 0.09 0.51 -0.75 4.32 4.47 1j0bB1 LYS 285 HB2 0.21 0.04 0.04 -0.04 1.87 2.12 1j0bB1 LYS 285 HB3 0.38 0.30 0.10 -0.04 1.79 2.52 1j0bB1 LYS 285 HG2 0.05 -0.04 0.01 -0.04 1.46 1.44 1j0bB1 LYS 285 HG3 0.05 -0.18 -0.15 -0.04 1.46 1.14 1j0bB1 LYS 285 HD2 0.12 0.01 0.07 -0.04 1.69 1.85 1j0bB1 LYS 285 HD3 0.31 0.10 0.17 -0.04 1.68 2.22 1j0bB1 LYS 285 HE2 -0.17 -0.04 0.11 -0.04 2.99 2.84 1j0bB1 LYS 285 HE3 -0.09 0.03 0.10 -0.04 2.99 2.99 1j0bB1 ALA 286 H 0.20 0.19 -0.26 -0.55 8.40 7.98 1j0bB1 ALA 286 HA 0.04 0.20 0.52 -0.75 4.34 4.34 1j0bB1 ALA 286 HB3 0.30 0.00 0.00 -0.04 1.41 1.68 1j0bB1 PHE 287 H 0.10 0.27 -0.26 -0.55 8.34 7.90 1j0bB1 PHE 287 HA -0.77 0.15 0.59 -0.75 4.62 3.84 1j0bB1 PHE 287 HB2 -0.51 0.05 0.10 -0.04 3.15 2.74 1j0bB1 PHE 287 HB3 -0.20 0.07 0.04 -0.04 3.06 2.93 1j0bB1 PHE 287 HD2 -0.93 -0.00 -0.07 -0.04 7.28 6.24 1j0bB1 PHE 287 HE2 -0.17 0.02 -0.06 -0.04 7.38 7.13 1j0bB1 PHE 287 HZ -0.12 0.03 -0.05 -0.04 7.32 7.13 1j0bB1 TYR 288 H 0.15 0.28 -0.25 -0.55 8.29 7.91 1j0bB1 TYR 288 HA -0.09 0.06 0.43 -0.75 4.56 4.21 1j0bB1 TYR 288 HB2 0.07 0.08 0.13 -0.04 3.06 3.30 1j0bB1 TYR 288 HB3 0.11 0.11 0.13 -0.04 2.98 3.29 1j0bB1 TYR 288 HD2 0.24 0.04 -0.01 -0.04 7.15 7.38 1j0bB1 TYR 288 HE2 0.10 0.02 -0.02 -0.04 6.85 6.90 1j0bB1 GLY 289 H -0.25 0.24 -0.48 -0.55 8.43 7.41 1j0bB1 GLY 289 HA2 -1.36 0.08 0.57 -0.51 4.01 2.78 1j0bB1 GLY 289 HA3 -1.13 0.08 0.24 -0.51 4.01 2.70 1j0bB1 LEU 290 H -0.50 0.23 -1.06 -0.55 8.37 6.50 1j0bB1 LEU 290 HA -0.34 0.12 0.60 -0.75 4.35 3.97 1j0bB1 LEU 290 HB2 -0.51 0.09 0.10 -0.04 1.64 1.28 1j0bB1 LEU 290 HB3 -0.94 0.35 0.21 -0.04 1.64 1.22 1j0bB1 LEU 290 HG -0.63 -0.08 -0.07 -0.04 1.64 0.83 1j0bB1 LEU 290 HD13 -0.63 -0.00 -0.30 -0.04 0.93 -0.04 1j0bB1 LEU 290 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1j0bB1 VAL 291 H -0.51 0.30 -0.01 -0.55 8.24 7.48 1j0bB1 VAL 291 HA -0.29 0.12 0.40 -0.75 4.13 3.61 1j0bB1 VAL 291 HB -0.26 0.02 0.15 -0.04 2.12 1.99 1j0bB1 VAL 291 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.77 1j0bB1 VAL 291 HG23 -0.32 0.05 0.06 -0.04 0.95 0.70 1j0bB1 ASP 292 H -0.46 0.36 -0.09 -0.55 8.40 7.65 1j0bB1 ASP 292 HA -0.17 0.06 0.25 -0.75 4.63 4.01 1j0bB1 ASP 292 HB2 -0.37 0.06 0.11 -0.04 2.71 2.46 1j0bB1 ASP 292 HB3 -0.38 -0.04 0.01 -0.04 2.70 2.25 1j0bB1 LEU 293 H -0.31 0.18 -0.59 -0.55 8.37 7.09 1j0bB1 LEU 293 HA -0.17 0.07 0.41 -0.75 4.35 3.90 1j0bB1 LEU 293 HB2 -0.29 0.14 -0.03 -0.04 1.64 1.42 1j0bB1 LEU 293 HB3 -0.22 -0.01 -0.26 -0.04 1.64 1.11 1j0bB1 LEU 293 HG -0.48 0.01 -0.07 -0.04 1.64 1.06 1j0bB1 LEU 293 HD13 -0.31 -0.00 -0.11 -0.04 0.93 0.47 1j0bB1 LEU 293 HD23 -0.60 0.04 -0.07 -0.04 0.89 0.23 1j0bB1 ALA 294 H -0.20 0.54 -0.20 -0.55 8.40 7.99 1j0bB1 ALA 294 HA -0.09 -0.09 0.38 -0.75 4.34 3.78 1j0bB1 ALA 294 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 1j0bB1 ARG 295 H -0.12 0.37 -0.45 -0.55 8.46 7.71 1j0bB1 ARG 295 HA -0.05 0.29 0.78 -0.75 4.34 4.60 1j0bB1 ARG 295 HB2 -0.08 0.07 0.04 -0.04 1.90 1.89 1j0bB1 ARG 295 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 1j0bB1 ARG 295 HG2 -0.05 0.13 0.02 -0.04 1.67 1.73 1j0bB1 ARG 295 HG3 -0.09 -0.02 -0.05 -0.04 1.67 1.47 1j0bB1 ARG 295 HD2 -0.07 -0.07 -0.16 -0.04 3.22 2.88 1j0bB1 ARG 295 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.08 1j0bB1 LYS 296 H -0.09 0.25 -0.11 -0.55 8.42 7.92 1j0bB1 LYS 296 HA -0.04 0.11 0.61 -0.75 4.32 4.25 1j0bB1 LYS 296 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 1j0bB1 LYS 296 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.82 1j0bB1 LYS 296 HG2 -0.04 -0.01 0.00 -0.04 1.46 1.37 1j0bB1 LYS 296 HG3 -0.06 0.18 0.05 -0.04 1.46 1.59 1j0bB1 LYS 296 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 1j0bB1 LYS 296 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1j0bB1 LYS 296 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1j0bB1 LYS 296 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.84 1j0bB1 GLY 297 H -0.05 0.13 -0.95 -0.55 8.43 7.01 1j0bB1 GLY 297 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1j0bB1 GLY 297 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1j0bB1 GLU 298 H -0.07 0.56 -0.19 -0.55 8.60 8.35 1j0bB1 GLU 298 HA -0.02 0.23 0.78 -0.75 4.29 4.53 1j0bB1 GLU 298 HB2 -0.14 -0.05 -0.02 -0.04 2.09 1.85 1j0bB1 GLU 298 HB3 -0.08 -0.05 0.09 -0.04 1.99 1.91 1j0bB1 GLU 298 HG2 -0.01 0.05 -0.10 -0.04 2.34 2.23 1j0bB1 GLU 298 HG3 -0.05 0.17 -0.21 -0.04 2.34 2.22 1j0bB1 LEU 299 H -0.04 0.10 -0.21 -0.55 8.37 7.68 1j0bB1 LEU 299 HA -0.01 0.27 0.97 -0.75 4.35 4.83 1j0bB1 LEU 299 HB2 -0.06 0.05 -0.15 -0.04 1.64 1.43 1j0bB1 LEU 299 HB3 -0.03 -0.03 -0.15 -0.04 1.64 1.39 1j0bB1 LEU 299 HG -0.13 -0.10 -0.39 -0.04 1.64 0.97 1j0bB1 LEU 299 HD13 -0.11 -0.00 -0.12 -0.04 0.93 0.66 1j0bB1 LEU 299 HD23 -0.04 0.05 -0.11 -0.04 0.89 0.75 1j0bB1 GLY 300 H -0.00 0.06 -0.09 -0.55 8.43 7.85 1j0bB1 GLY 300 HA2 0.02 0.09 0.23 -0.51 4.01 3.84 1j0bB1 GLY 300 HA3 0.04 0.14 0.76 -0.51 4.01 4.45 1j0bB1 GLU 301 H 0.05 0.12 0.17 -0.55 8.60 8.40 1j0bB1 GLU 301 HA 0.04 0.22 0.78 -0.75 4.29 4.58 1j0bB1 GLU 301 HB2 0.06 0.01 0.13 -0.04 2.09 2.24 1j0bB1 GLU 301 HB3 0.05 0.02 0.11 -0.04 1.99 2.12 1j0bB1 GLU 301 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 1j0bB1 GLU 301 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 1j0bB1 LYS 302 H 0.12 0.04 0.11 -0.55 8.42 8.14 1j0bB1 LYS 302 HA 0.25 0.34 1.00 -0.75 4.32 5.15 1j0bB1 LYS 302 HB2 0.25 0.01 0.24 -0.04 1.87 2.33 1j0bB1 LYS 302 HB3 0.44 -0.02 -0.10 -0.04 1.79 2.08 1j0bB1 LYS 302 HG2 0.18 0.05 -0.13 -0.04 1.46 1.52 1j0bB1 LYS 302 HG3 0.11 -0.14 -0.15 -0.04 1.46 1.23 1j0bB1 LYS 302 HD2 0.05 0.32 0.10 -0.04 1.69 2.11 1j0bB1 LYS 302 HD3 0.04 -0.13 -0.05 -0.04 1.68 1.49 1j0bB1 LYS 302 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1j0bB1 LYS 302 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1j0bB1 ILE 303 H 0.17 0.69 0.24 -0.55 8.25 8.80 1j0bB1 ILE 303 HA -0.02 0.33 1.07 -0.75 4.18 4.80 1j0bB1 ILE 303 HB -0.00 -0.07 -0.03 -0.04 1.89 1.75 1j0bB1 ILE 303 HG12 0.02 0.11 -0.44 -0.04 1.49 1.14 1j0bB1 ILE 303 HG13 0.05 -0.03 -0.53 -0.04 1.21 0.66 1j0bB1 ILE 303 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1j0bB1 ILE 303 HD13 -0.04 0.01 -0.24 -0.04 0.88 0.56 1j0bB1 LEU 304 H -0.34 0.53 0.36 -0.55 8.37 8.36 1j0bB1 LEU 304 HA -0.21 0.35 1.06 -0.75 4.35 4.80 1j0bB1 LEU 304 HB2 -2.42 0.01 -0.03 -0.04 1.64 -0.83 1j0bB1 LEU 304 HB3 -0.47 -0.02 0.17 -0.04 1.64 1.28 1j0bB1 LEU 304 HG -0.18 -0.00 -0.17 -0.04 1.64 1.24 1j0bB1 LEU 304 HD13 0.12 0.01 -0.08 -0.04 0.93 0.94 1j0bB1 LEU 304 HD23 -0.00 0.02 -0.38 -0.04 0.89 0.48 1j0bB1 PHE 305 H 0.18 0.89 0.43 -0.55 8.34 9.29 1j0bB1 PHE 305 HA 0.00 0.12 0.83 -0.75 4.62 4.82 1j0bB1 PHE 305 HB2 0.10 0.05 -0.04 -0.04 3.15 3.21 1j0bB1 PHE 305 HB3 0.15 0.01 0.11 -0.04 3.06 3.29 1j0bB1 PHE 305 HD2 0.05 0.02 -0.16 -0.04 7.28 7.15 1j0bB1 PHE 305 HE2 -0.10 -0.09 -0.17 -0.04 7.38 6.98 1j0bB1 PHE 305 HZ 0.01 -0.08 0.01 -0.04 7.32 7.22 1j0bB1 ILE 306 H -0.22 0.51 0.16 -0.55 8.25 8.15 1j0bB1 ILE 306 HA -0.12 0.11 0.72 -0.75 4.18 4.13 1j0bB1 ILE 306 HB -0.16 0.05 0.26 -0.04 1.89 2.00 1j0bB1 ILE 306 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 1j0bB1 ILE 306 HG13 -0.04 0.04 -0.04 -0.04 1.21 1.13 1j0bB1 ILE 306 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.71 1j0bB1 ILE 306 HD13 0.04 0.02 -0.03 -0.04 0.88 0.88 1j0bB1 HIS 307 H -0.10 0.51 0.34 -0.55 8.41 8.62 1j0bB1 HIS 307 HA -0.41 -0.01 0.48 -0.75 4.63 3.94 1j0bB1 HIS 307 HB2 -0.04 0.17 0.09 -0.04 3.26 3.44 1j0bB1 HIS 307 HB3 -0.04 -0.21 0.25 -0.04 3.20 3.16 1j0bB1 HIS 307 HD2 0.05 0.09 -0.06 -0.04 6.97 7.01 1j0bB1 HIS 307 HE1 0.08 0.07 0.14 -0.04 7.75 7.99 1j0bB1 THR 308 H 0.07 0.11 0.19 -0.55 8.28 8.10 1j0bB1 THR 308 HA 0.06 0.30 0.89 -0.75 4.39 4.89 1j0bB1 THR 308 HB -0.01 -0.17 0.26 -0.04 4.32 4.36 1j0bB1 THR 308 HG23 -0.09 0.12 -0.03 -0.04 1.22 1.17 1j0bB1 GLY 309 H 0.24 0.17 -0.25 -0.55 8.43 8.05 1j0bB1 GLY 309 HA2 0.03 0.19 0.34 -0.51 4.01 4.06 1j0bB1 GLY 309 HA3 0.08 0.11 0.48 -0.51 4.01 4.17 1j0bB1 GLY 310 H 0.11 0.28 0.21 -0.55 8.43 8.49 1j0bB1 GLY 310 HA2 0.15 -0.01 0.43 -0.51 4.01 4.07 1j0bB1 GLY 310 HA3 0.19 0.01 0.49 -0.51 4.01 4.19 1j0bB1 ILE 311 H 0.14 0.20 -0.28 -0.55 8.25 7.76 1j0bB1 ILE 311 HA 0.16 0.09 0.17 -0.75 4.18 3.85 1j0bB1 ILE 311 HB 0.12 0.06 0.04 -0.04 1.89 2.07 1j0bB1 ILE 311 HG12 0.33 0.00 -0.04 -0.04 1.49 1.74 1j0bB1 ILE 311 HG13 0.16 -0.02 0.01 -0.04 1.21 1.31 1j0bB1 ILE 311 HG23 0.11 0.01 -0.11 -0.04 0.93 0.89 1j0bB1 ILE 311 HD13 0.12 0.04 -0.01 -0.04 0.88 0.99 1j0bB1 SER 312 H 0.14 -0.01 -0.50 -0.55 8.46 7.54 1j0bB1 SER 312 HA 0.20 0.22 0.45 -0.75 4.49 4.61 1j0bB1 SER 312 HB2 0.11 -0.04 0.07 -0.04 3.95 4.04 1j0bB1 SER 312 HB3 0.05 -0.13 0.02 -0.04 3.93 3.83 1j0bB1 GLY 313 H 0.16 0.48 -0.01 -0.55 8.43 8.51 1j0bB1 GLY 313 HA2 -0.02 0.02 0.50 -0.51 4.01 4.00 1j0bB1 GLY 313 HA3 0.09 -0.00 0.37 -0.51 4.01 3.97 1j0bB1 THR 314 H 0.08 0.21 -0.19 -0.55 8.28 7.83 1j0bB1 THR 314 HA -0.03 0.05 0.27 -0.75 4.39 3.92 1j0bB1 THR 314 HB -0.14 0.15 -0.02 -0.04 4.32 4.27 1j0bB1 THR 314 HG23 -0.26 0.02 -0.03 -0.04 1.22 0.91 1j0bB1 PHE 315 H 0.18 0.15 -0.68 -0.55 8.34 7.44 1j0bB1 PHE 315 HA -0.01 0.20 0.76 -0.75 4.62 4.83 1j0bB1 PHE 315 HB2 -0.03 0.01 0.17 -0.04 3.15 3.26 1j0bB1 PHE 315 HB3 -0.04 -0.02 0.03 -0.04 3.06 3.00 1j0bB1 PHE 315 HD2 -0.01 0.05 0.02 -0.04 7.28 7.30 1j0bB1 PHE 315 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1j0bB1 PHE 315 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 1j0bB1 HIS 316 H 0.12 0.46 0.18 -0.55 8.41 8.62 1j0bB1 HIS 316 HA -0.12 -0.01 0.32 -0.75 4.63 4.07 1j0bB1 HIS 316 HB2 -0.23 -0.04 0.20 -0.04 3.26 3.15 1j0bB1 HIS 316 HB3 -0.82 -0.00 0.23 -0.04 3.20 2.56 1j0bB1 HIS 316 HD2 -0.30 0.05 -0.14 -0.04 6.97 6.54 1j0bB1 HIS 316 HE1 0.09 -0.02 -0.02 -0.04 7.75 7.76 1j0bB1 TYR 317 H -0.13 0.70 0.01 -0.55 8.29 8.33 1j0bB1 TYR 317 HA 0.02 0.16 0.83 -0.75 4.56 4.82 1j0bB1 TYR 317 HB2 -0.10 0.01 0.10 -0.04 3.06 3.03 1j0bB1 TYR 317 HB3 -0.10 -0.03 0.17 -0.04 2.98 2.98 1j0bB1 TYR 317 HD2 -0.17 0.03 -0.05 -0.04 7.15 6.91 1j0bB1 TYR 317 HE2 -0.63 -0.02 -0.01 -0.04 6.85 6.14 1j0bB1 GLY 318 H 0.07 0.45 -0.59 -0.55 8.43 7.81 1j0bB1 GLY 318 HA2 -0.02 0.10 0.49 -0.51 4.01 4.07 1j0bB1 GLY 318 HA3 -0.01 0.18 0.27 -0.51 4.01 3.94 1j0bB1 ASP 319 H 0.07 0.11 -0.15 -0.55 8.40 7.88 1j0bB1 ASP 319 HA 0.01 0.16 0.45 -0.75 4.63 4.50 1j0bB1 ASP 319 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 1j0bB1 ASP 319 HB3 0.03 0.05 -0.06 -0.04 2.70 2.68 1j0bB1 LYS 320 H 0.04 0.06 -0.19 -0.55 8.42 7.77 1j0bB1 LYS 320 HA -0.03 0.11 0.41 -0.75 4.32 4.07 1j0bB1 LYS 320 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 1j0bB1 LYS 320 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 1j0bB1 LYS 320 HG2 -0.12 -0.02 0.04 -0.04 1.46 1.31 1j0bB1 LYS 320 HG3 -0.08 0.03 -0.25 -0.04 1.46 1.12 1j0bB1 LYS 320 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.59 1j0bB1 LYS 320 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 1j0bB1 LYS 320 HE2 -0.09 -0.02 0.05 -0.04 2.99 2.88 1j0bB1 LYS 320 HE3 -0.08 0.05 -0.02 -0.04 2.99 2.89 1j0bB1 LEU 321 H -0.01 0.28 -0.17 -0.55 8.37 7.91 1j0bB1 LEU 321 HA -0.06 -0.04 0.17 -0.75 4.35 3.67 1j0bB1 LEU 321 HB2 -0.03 0.15 0.06 -0.04 1.64 1.78 1j0bB1 LEU 321 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1j0bB1 LEU 321 HG -0.01 0.12 0.11 -0.04 1.64 1.82 1j0bB1 LEU 321 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1j0bB1 LEU 321 HD23 -0.07 -0.03 -0.06 -0.04 0.89 0.69 1j0bB1 LEU 322 H -0.02 0.23 -0.74 -0.55 8.37 7.29 1j0bB1 LEU 322 HA -0.03 0.01 0.50 -0.75 4.35 4.08 1j0bB1 LEU 322 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 1j0bB1 LEU 322 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 1j0bB1 LEU 322 HG -0.02 0.34 0.11 -0.04 1.64 2.03 1j0bB1 LEU 322 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.86 1j0bB1 LEU 322 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1j0bB1 SER 323 H -0.02 0.44 0.13 -0.55 8.46 8.47 1j0bB1 SER 323 HA -0.02 0.02 0.35 -0.75 4.49 4.09 1j0bB1 SER 323 HB2 -0.02 -0.05 0.16 -0.04 3.95 3.99 1j0bB1 SER 323 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 1j0bB1 LEU 324 H -0.03 0.14 -1.31 -0.55 8.37 6.62 1j0bB1 LEU 324 HA -0.04 0.14 0.88 -0.75 4.35 4.58 1j0bB1 LEU 324 HB2 -0.06 0.15 -0.15 -0.04 1.64 1.54 1j0bB1 LEU 324 HB3 -0.06 -0.16 -0.02 -0.04 1.64 1.36 1j0bB1 LEU 324 HG -0.06 -0.05 -0.05 -0.04 1.64 1.44 1j0bB1 LEU 324 HD13 -0.05 0.06 -0.41 -0.04 0.93 0.49 1j0bB1 LEU 324 HD23 -0.10 0.00 -0.46 -0.04 0.89 0.29 1j0bB1 LEU 325 H -0.03 0.68 0.09 -0.55 8.37 8.57 1j0bB1 LEU 325 HA -0.03 0.18 0.81 -0.75 4.35 4.56 1j0bB1 LEU 325 HB2 -0.03 0.08 0.19 -0.04 1.64 1.84 1j0bB1 LEU 325 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.64 1j0bB1 LEU 325 HG -0.03 -0.04 -0.01 -0.04 1.64 1.51 1j0bB1 LEU 325 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1j0bB1 LEU 325 HD23 -0.04 0.19 -0.24 -0.04 0.89 0.76