============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 15 0.840 19.552 -23.364 -23.593 -99.200 -91.000 TYR 19 0.840 13.563 -19.098 -26.543 -99.200 -91.000 PHE 23 1.000 26.707 -22.557 -33.156 -99.200 -91.000 TYR 30 0.840 34.747 -1.719 -33.046 -99.200 -91.000 PHE 35 1.000 32.940 -2.986 -41.127 -99.200 -91.000 PHE 38 1.000 34.592 -14.098 -39.094 -99.200 -91.000 PHE 49 1.000 38.706 -12.164 -35.201 -99.200 -91.000 TRP 57 1.040 29.267 -7.824 -30.408 -99.200 -91.000 TRP6 57 1.020 27.732 -6.535 -31.609 -99.200 -91.000 HIS 64 0.900 21.076 -25.097 -29.504 -99.200 -91.000 PHE 75 1.000 42.023 -19.585 -27.548 -99.200 -91.000 PHE 76 1.000 38.051 -15.305 -25.807 -99.200 -91.000 HIS 79 0.900 35.762 -20.610 -11.496 -99.200 -91.000 HIS 90 0.900 15.309 -21.142 -16.056 -99.200 -91.000 PHE 97 1.000 32.927 -5.070 -11.568 -99.200 -91.000 PHE 98 1.000 34.668 -13.640 -12.019 -99.200 -91.000 TYR 101 0.840 36.642 -13.563 -16.344 -99.200 -91.000 PHE 103 1.000 28.899 -13.842 -16.200 -99.200 -91.000 PHE 109 1.000 11.867 -9.018 -19.260 -99.200 -91.000 TYR 111 0.840 2.693 -7.124 -23.051 -99.200 -91.000 HIS 116 0.900 -4.177 -8.831 -23.393 -99.200 -91.000 PHE 135 1.000 29.221 -16.380 -24.137 -99.200 -91.000 PHE 143 1.000 22.583 -6.625 -27.798 -99.200 -91.000 TYR 152 0.840 25.958 0.842 -43.002 -99.200 -91.000 TYR 164 0.840 31.549 4.590 -26.691 -99.200 -91.000 TYR 167 0.840 27.501 3.750 -23.459 -99.200 -91.000 TYR 177 0.840 14.820 -3.920 -19.766 -99.200 -91.000 PHE 178 1.000 13.778 4.351 -21.339 -99.200 -91.000 HIS 208 0.900 -3.665 -12.711 -10.559 -99.200 -91.000 TRP 222 1.040 13.437 -2.076 -7.804 -99.200 -91.000 TRP6 222 1.020 12.924 -2.221 -5.467 -99.200 -91.000 TYR 232 0.840 28.277 6.683 -11.669 -99.200 -91.000 TYR 246 0.840 30.197 8.455 -23.502 -99.200 -91.000 PHE 247 1.000 29.825 1.199 -18.765 -99.200 -91.000 TYR 251 0.840 22.949 4.590 -11.241 -99.200 -91.000 HIS 253 0.900 18.790 6.681 -20.548 -99.200 -91.000 PHE 264 1.000 3.868 1.741 -16.241 -99.200 -91.000 TYR 275 0.840 -14.704 -6.082 -12.026 -99.200 -91.000 PHE 297 1.000 -46.206 -0.643 -10.699 -99.200 -91.000 PHE 302 1.000 -53.671 -4.026 1.258 -99.200 -91.000 TYR 307 0.840 -61.882 -2.304 -3.256 -99.200 -91.000 TYR 309 0.840 -62.929 1.483 -11.889 -99.200 -91.000 TYR 326 0.840 -39.536 8.140 0.683 -99.200 -91.000 PHE 327 1.000 -38.724 5.501 -3.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iubB1 ARG 5 HA 0.01 0.18 0.15 -0.75 4.34 3.93 2iubB1 LEU 6 H 0.01 0.14 0.11 -0.55 8.37 8.08 2iubB1 LEU 6 HA -0.09 0.19 0.67 -0.75 4.35 4.37 2iubB1 LEU 6 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 2iubB1 LEU 6 HB3 -0.01 -0.27 0.27 -0.04 1.64 1.59 2iubB1 LEU 6 HG -0.03 -0.07 -0.05 -0.04 1.64 1.46 2iubB1 LEU 6 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 2iubB1 LEU 6 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 2iubB1 SER 7 H 0.01 0.17 0.18 -0.55 8.46 8.27 2iubB1 SER 7 HA 0.14 0.04 0.23 -0.75 4.49 4.14 2iubB1 SER 7 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 2iubB1 SER 7 HB3 -0.15 0.14 0.34 -0.04 3.93 4.21 2iubB1 ALA 8 H -0.00 0.09 0.10 -0.55 8.40 8.04 2iubB1 ALA 8 HA 0.02 0.18 0.86 -0.75 4.34 4.64 2iubB1 ALA 8 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2iubB1 LYS 9 H 0.02 0.23 -0.19 -0.55 8.42 7.93 2iubB1 LYS 9 HA 0.01 0.09 0.26 -0.75 4.32 3.93 2iubB1 LYS 9 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2iubB1 LYS 9 HB3 0.02 0.08 0.04 -0.04 1.79 1.88 2iubB1 LYS 9 HG2 0.03 -0.01 -0.14 -0.04 1.46 1.29 2iubB1 LYS 9 HG3 0.01 -0.01 0.12 -0.04 1.46 1.54 2iubB1 LYS 9 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 2iubB1 LYS 9 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2iubB1 LYS 9 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2iubB1 LYS 9 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2iubB1 LYS 10 H 0.01 0.11 -0.01 -0.55 8.42 7.97 2iubB1 LYS 10 HA 0.01 0.12 0.43 -0.75 4.32 4.13 2iubB1 LYS 10 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2iubB1 LYS 10 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2iubB1 LYS 10 HG2 0.01 0.05 -0.26 -0.04 1.46 1.22 2iubB1 LYS 10 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2iubB1 LYS 10 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 2iubB1 LYS 10 HD3 0.00 0.04 -0.07 -0.04 1.68 1.61 2iubB1 LYS 10 HE2 0.01 -0.13 -0.03 -0.04 2.99 2.79 2iubB1 LYS 10 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 2iubB1 GLY 11 H 0.01 0.11 0.14 -0.55 8.43 8.15 2iubB1 GLY 11 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 2iubB1 GLY 11 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 2iubB1 LEU 12 H 0.01 0.14 -0.21 -0.55 8.37 7.76 2iubB1 LEU 12 HA 0.01 0.19 0.83 -0.75 4.35 4.62 2iubB1 LEU 12 HB2 0.01 0.06 -0.05 -0.04 1.64 1.61 2iubB1 LEU 12 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.56 2iubB1 LEU 12 HG 0.01 0.15 -0.42 -0.04 1.64 1.33 2iubB1 LEU 12 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 2iubB1 LEU 12 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2iubB1 PRO 13 HA 0.01 0.11 0.28 -0.51 4.44 4.32 2iubB1 PRO 13 HB2 0.00 -0.09 -0.02 -0.04 2.28 2.13 2iubB1 PRO 13 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2iubB1 PRO 13 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 2iubB1 PRO 13 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2iubB1 PRO 13 HD2 0.00 0.07 0.11 -0.04 3.68 3.83 2iubB1 PRO 13 HD3 0.00 0.20 0.19 -0.04 3.65 4.00 2iubB1 PRO 14 HA -0.00 0.11 0.45 -0.51 4.44 4.49 2iubB1 PRO 14 HB2 0.01 -0.04 0.04 -0.04 2.28 2.24 2iubB1 PRO 14 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2iubB1 PRO 14 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2iubB1 PRO 14 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 2iubB1 PRO 14 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2iubB1 PRO 14 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 2iubB1 GLY 15 H -0.01 0.03 -0.36 -0.55 8.43 7.54 2iubB1 GLY 15 HA2 -0.07 0.07 0.09 -0.51 4.01 3.59 2iubB1 GLY 15 HA3 -0.03 -0.06 0.23 -0.51 4.01 3.63 2iubB1 THR 16 H -0.02 0.45 -0.43 -0.55 8.28 7.73 2iubB1 THR 16 HA -0.01 -0.04 0.06 -0.75 4.39 3.64 2iubB1 THR 16 HB -0.00 0.08 0.00 -0.04 4.32 4.36 2iubB1 THR 16 HG23 0.00 -0.02 -0.26 -0.04 1.22 0.90 2iubB1 LEU 17 H -0.01 0.11 0.10 -0.55 8.37 8.02 2iubB1 LEU 17 HA -0.02 0.16 0.40 -0.75 4.35 4.14 2iubB1 LEU 17 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.71 2iubB1 LEU 17 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 2iubB1 LEU 17 HG -0.03 -0.06 -0.04 -0.04 1.64 1.47 2iubB1 LEU 17 HD13 -0.06 0.02 -0.25 -0.04 0.93 0.60 2iubB1 LEU 17 HD23 -0.02 -0.02 0.09 -0.04 0.89 0.90 2iubB1 VAL 18 H 0.01 0.41 0.17 -0.55 8.24 8.28 2iubB1 VAL 18 HA 0.05 0.11 0.91 -0.75 4.13 4.44 2iubB1 VAL 18 HB 0.01 0.03 -0.01 -0.04 2.12 2.12 2iubB1 VAL 18 HG13 0.02 0.00 -0.21 -0.04 0.97 0.75 2iubB1 VAL 18 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.68 2iubB1 TYR 19 H 0.17 0.13 0.13 -0.55 8.29 8.17 2iubB1 TYR 19 HA 0.00 0.36 0.83 -0.75 4.56 4.99 2iubB1 TYR 19 HB2 0.04 0.12 0.10 -0.04 3.06 3.28 2iubB1 TYR 19 HB3 0.05 -0.01 0.24 -0.04 2.98 3.22 2iubB1 TYR 19 HD2 0.07 0.14 -0.01 -0.04 7.15 7.31 2iubB1 TYR 19 HE2 0.09 0.03 -0.12 -0.04 6.85 6.80 2iubB1 THR 20 H -0.25 0.57 0.30 -0.55 8.28 8.35 2iubB1 THR 20 HA -0.15 0.20 0.67 -0.75 4.39 4.36 2iubB1 THR 20 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 2iubB1 THR 20 HG23 -0.04 0.05 -0.11 -0.04 1.22 1.08 2iubB1 GLY 21 H -1.82 -0.00 -0.47 -0.55 8.43 5.59 2iubB1 GLY 21 HA2 -0.30 0.13 0.29 -0.51 4.01 3.62 2iubB1 GLY 21 HA3 -0.92 -0.12 0.37 -0.51 4.01 2.83 2iubB1 LYS 22 H 0.10 -0.20 0.23 -0.55 8.42 8.00 2iubB1 LYS 22 HA -0.07 0.20 0.59 -0.75 4.32 4.29 2iubB1 LYS 22 HB2 -0.18 0.03 0.15 -0.04 1.87 1.82 2iubB1 LYS 22 HB3 -0.16 0.11 -0.23 -0.04 1.79 1.46 2iubB1 LYS 22 HG2 -1.30 -0.06 -0.24 -0.04 1.46 -0.18 2iubB1 LYS 22 HG3 -0.56 -0.03 -0.06 -0.04 1.46 0.78 2iubB1 LYS 22 HD2 -0.15 0.06 -0.04 -0.04 1.69 1.52 2iubB1 LYS 22 HD3 -0.41 -0.02 -0.00 -0.04 1.68 1.20 2iubB1 LYS 22 HE2 -0.15 0.02 0.01 -0.04 2.99 2.83 2iubB1 LYS 22 HE3 -0.06 0.04 0.01 -0.04 2.99 2.94 2iubB1 TYR 23 H 0.40 -0.07 0.19 -0.55 8.29 8.26 2iubB1 TYR 23 HA 0.06 0.15 0.92 -0.75 4.56 4.93 2iubB1 TYR 23 HB2 0.15 0.02 0.17 -0.04 3.06 3.36 2iubB1 TYR 23 HB3 0.07 -0.04 0.07 -0.04 2.98 3.04 2iubB1 TYR 23 HD2 0.10 -0.05 0.07 -0.04 7.15 7.23 2iubB1 TYR 23 HE2 0.04 0.07 0.03 -0.04 6.85 6.96 2iubB1 ARG 24 H -0.00 0.22 0.14 -0.55 8.46 8.27 2iubB1 ARG 24 HA -0.81 0.16 0.82 -0.75 4.34 3.76 2iubB1 ARG 24 HB2 -0.14 0.02 0.01 -0.04 1.90 1.76 2iubB1 ARG 24 HB3 -0.36 0.02 0.15 -0.04 1.80 1.56 2iubB1 ARG 24 HG2 0.10 -0.01 -0.39 -0.04 1.67 1.33 2iubB1 ARG 24 HG3 0.02 0.06 -0.23 -0.04 1.67 1.48 2iubB1 ARG 24 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2iubB1 ARG 24 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2iubB1 GLU 25 H 0.00 -0.03 0.02 -0.55 8.60 8.05 2iubB1 GLU 25 HA -0.02 0.10 0.44 -0.75 4.29 4.05 2iubB1 GLU 25 HB2 0.06 -0.22 0.27 -0.04 2.09 2.16 2iubB1 GLU 25 HB3 0.04 0.05 0.11 -0.04 1.99 2.14 2iubB1 GLU 25 HG2 0.06 -0.14 0.18 -0.04 2.34 2.40 2iubB1 GLU 25 HG3 0.13 0.02 0.12 -0.04 2.34 2.57 2iubB1 ASP 26 H 0.09 -0.02 0.10 -0.55 8.40 8.02 2iubB1 ASP 26 HA 0.12 0.23 0.50 -0.75 4.63 4.72 2iubB1 ASP 26 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 2iubB1 ASP 26 HB3 0.06 -0.07 -0.02 -0.04 2.70 2.63 2iubB1 PHE 27 H 0.14 0.28 0.22 -0.55 8.34 8.42 2iubB1 PHE 27 HA -0.01 0.37 0.58 -0.75 4.62 4.80 2iubB1 PHE 27 HB2 -0.02 0.11 0.14 -0.04 3.15 3.34 2iubB1 PHE 27 HB3 0.02 -0.06 0.07 -0.04 3.06 3.05 2iubB1 PHE 27 HD2 -0.08 0.12 0.08 -0.04 7.28 7.35 2iubB1 PHE 27 HE2 -0.06 0.04 -0.00 -0.04 7.38 7.32 2iubB1 PHE 27 HZ -0.05 -0.10 -0.12 -0.04 7.32 7.01 2iubB1 GLU 28 H -0.87 0.56 0.32 -0.55 8.60 8.06 2iubB1 GLU 28 HA -0.47 0.12 0.78 -0.75 4.29 3.97 2iubB1 GLU 28 HB2 -0.20 -0.13 -0.24 -0.04 2.09 1.47 2iubB1 GLU 28 HB3 -0.25 0.03 -0.11 -0.04 1.99 1.63 2iubB1 GLU 28 HG2 -0.16 0.05 0.19 -0.04 2.34 2.38 2iubB1 GLU 28 HG3 -0.11 0.05 0.03 -0.04 2.34 2.27 2iubB1 ILE 29 H -0.36 0.57 0.41 -0.55 8.25 8.32 2iubB1 ILE 29 HA -0.33 0.27 0.86 -0.75 4.18 4.23 2iubB1 ILE 29 HB -0.17 -0.06 -0.04 -0.04 1.89 1.58 2iubB1 ILE 29 HG12 -0.21 0.05 -0.02 -0.04 1.49 1.27 2iubB1 ILE 29 HG13 -0.48 -0.04 -0.36 -0.04 1.21 0.29 2iubB1 ILE 29 HG23 -0.22 0.00 -0.12 -0.04 0.93 0.56 2iubB1 ILE 29 HD13 0.05 -0.02 -0.25 -0.04 0.88 0.62 2iubB1 GLU 30 H -0.37 0.20 0.08 -0.55 8.60 7.97 2iubB1 GLU 30 HA -0.41 0.23 0.94 -0.75 4.29 4.29 2iubB1 GLU 30 HB2 -0.30 0.00 -0.16 -0.04 2.09 1.59 2iubB1 GLU 30 HB3 -0.44 -0.00 0.11 -0.04 1.99 1.62 2iubB1 GLU 30 HG2 -0.50 0.10 -0.26 -0.04 2.34 1.64 2iubB1 GLU 30 HG3 -0.31 0.01 -0.03 -0.04 2.34 1.97 2iubB1 VAL 31 H -0.84 0.54 0.36 -0.55 8.24 7.76 2iubB1 VAL 31 HA -0.56 0.21 0.86 -0.75 4.13 3.89 2iubB1 VAL 31 HB -1.37 -0.04 0.08 -0.04 2.12 0.75 2iubB1 VAL 31 HG13 -1.01 -0.00 -0.12 -0.04 0.97 -0.20 2iubB1 VAL 31 HG23 -0.59 -0.01 -0.09 -0.04 0.95 0.21 2iubB1 MET 32 H -0.32 0.24 0.13 -0.55 8.47 7.97 2iubB1 MET 32 HA -0.07 0.21 0.58 -0.75 4.52 4.49 2iubB1 MET 32 HB2 0.02 -0.04 0.19 -0.04 2.15 2.28 2iubB1 MET 32 HB3 0.15 0.06 -0.00 -0.04 2.03 2.19 2iubB1 MET 32 HG2 -0.09 0.03 0.16 -0.04 2.63 2.69 2iubB1 MET 32 HG3 -0.42 0.00 -0.26 -0.04 2.56 1.84 2iubB1 MET 32 HE3 -0.06 0.02 -0.05 -0.04 2.10 1.97 2iubB1 ASN 33 H 0.05 0.50 0.24 -0.55 8.53 8.78 2iubB1 ASN 33 HA 0.07 0.32 1.12 -0.75 4.76 5.50 2iubB1 ASN 33 HB2 -0.03 -0.06 0.08 -0.04 2.88 2.83 2iubB1 ASN 33 HB3 0.18 -0.08 0.15 -0.04 2.79 3.01 2iubB1 ASN 33 HD21 0.11 -0.13 -0.06 -0.04 7.03 6.91 2iubB1 ASN 33 HD22 0.07 0.28 0.02 -0.04 7.74 8.08 2iubB1 TYR 34 H -0.11 0.70 0.29 -0.55 8.29 8.63 2iubB1 TYR 34 HA 0.18 0.13 1.02 -0.75 4.56 5.13 2iubB1 TYR 34 HB2 0.12 0.12 0.02 -0.04 3.06 3.28 2iubB1 TYR 34 HB3 0.17 -0.05 -0.32 -0.04 2.98 2.74 2iubB1 TYR 34 HD2 0.09 0.03 -0.32 -0.04 7.15 6.91 2iubB1 TYR 34 HE2 0.09 0.15 -0.14 -0.04 6.85 6.90 2iubB1 SER 35 H 0.26 0.63 0.29 -0.55 8.46 9.09 2iubB1 SER 35 HA 0.08 0.20 0.61 -0.75 4.49 4.62 2iubB1 SER 35 HB2 0.06 -0.08 0.22 -0.04 3.95 4.11 2iubB1 SER 35 HB3 0.06 0.05 -0.02 -0.04 3.93 3.97 2iubB1 ILE 36 H 0.08 0.11 0.16 -0.55 8.25 8.05 2iubB1 ILE 36 HA 0.08 0.12 0.28 -0.75 4.18 3.91 2iubB1 ILE 36 HB 0.04 0.10 0.11 -0.04 1.89 2.10 2iubB1 ILE 36 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 2iubB1 ILE 36 HG13 0.04 0.03 -0.23 -0.04 1.21 1.01 2iubB1 ILE 36 HG23 0.04 -0.03 0.11 -0.04 0.93 1.02 2iubB1 ILE 36 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 2iubB1 GLU 37 H 0.07 -0.05 -0.18 -0.55 8.60 7.90 2iubB1 GLU 37 HA 0.06 0.10 0.40 -0.75 4.29 4.10 2iubB1 GLU 37 HB2 0.06 -0.08 0.12 -0.04 2.09 2.15 2iubB1 GLU 37 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 2iubB1 GLU 37 HG2 0.04 0.04 -0.02 -0.04 2.34 2.35 2iubB1 GLU 37 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 2iubB1 GLU 38 H 0.11 0.03 0.03 -0.55 8.60 8.22 2iubB1 GLU 38 HA 0.17 0.33 0.98 -0.75 4.29 5.01 2iubB1 GLU 38 HB2 0.07 0.01 0.12 -0.04 2.09 2.25 2iubB1 GLU 38 HB3 0.07 0.00 -0.23 -0.04 1.99 1.79 2iubB1 GLU 38 HG2 0.06 -0.07 -0.08 -0.04 2.34 2.21 2iubB1 GLU 38 HG3 0.08 0.01 -0.31 -0.04 2.34 2.08 2iubB1 PHE 39 H 0.14 0.25 0.21 -0.55 8.34 8.39 2iubB1 PHE 39 HA 0.13 0.18 1.04 -0.75 4.62 5.21 2iubB1 PHE 39 HB2 0.14 0.04 0.03 -0.04 3.15 3.32 2iubB1 PHE 39 HB3 0.08 0.04 -0.21 -0.04 3.06 2.93 2iubB1 PHE 39 HD2 0.03 0.05 -0.12 -0.04 7.28 7.21 2iubB1 PHE 39 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.26 2iubB1 PHE 39 HZ -0.05 -0.05 -0.02 -0.04 7.32 7.16 2iubB1 ARG 40 H 0.14 0.66 0.36 -0.55 8.46 9.07 2iubB1 ARG 40 HA -0.39 0.19 0.87 -0.75 4.34 4.26 2iubB1 ARG 40 HB2 0.08 -0.04 0.06 -0.04 1.90 1.96 2iubB1 ARG 40 HB3 -0.04 0.04 0.05 -0.04 1.80 1.81 2iubB1 ARG 40 HG2 0.12 0.03 0.02 -0.04 1.67 1.80 2iubB1 ARG 40 HG3 0.22 -0.07 -0.01 -0.04 1.67 1.78 2iubB1 ARG 40 HD2 0.07 0.01 -0.05 -0.04 3.22 3.21 2iubB1 ARG 40 HD3 0.14 0.00 -0.06 -0.04 3.22 3.25 2iubB1 GLU 41 H -0.02 0.25 0.16 -0.55 8.60 8.44 2iubB1 GLU 41 HA -0.05 0.12 0.73 -0.75 4.29 4.34 2iubB1 GLU 41 HB2 -0.03 0.08 0.11 -0.04 2.09 2.22 2iubB1 GLU 41 HB3 0.24 0.05 -0.20 -0.04 1.99 2.04 2iubB1 GLU 41 HG2 0.15 0.01 -0.04 -0.04 2.34 2.42 2iubB1 GLU 41 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 2iubB1 PHE 42 H -0.41 0.43 0.31 -0.55 8.34 8.12 2iubB1 PHE 42 HA -0.06 0.13 0.73 -0.75 4.62 4.66 2iubB1 PHE 42 HB2 -0.04 0.06 0.13 -0.04 3.15 3.25 2iubB1 PHE 42 HB3 -0.04 0.07 -0.19 -0.04 3.06 2.87 2iubB1 PHE 42 HD2 -0.02 0.04 -0.38 -0.04 7.28 6.88 2iubB1 PHE 42 HE2 0.12 -0.02 -0.17 -0.04 7.38 7.28 2iubB1 PHE 42 HZ 0.25 0.09 -0.15 -0.04 7.32 7.47 2iubB1 LYS 43 H 0.10 0.20 0.25 -0.55 8.42 8.42 2iubB1 LYS 43 HA -0.17 0.26 1.03 -0.75 4.32 4.68 2iubB1 LYS 43 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 2iubB1 LYS 43 HB3 -0.09 0.09 0.21 -0.04 1.79 1.96 2iubB1 LYS 43 HG2 -0.17 0.08 0.08 -0.04 1.46 1.41 2iubB1 LYS 43 HG3 -0.10 -0.10 -0.14 -0.04 1.46 1.08 2iubB1 LYS 43 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2iubB1 LYS 43 HD3 -0.09 0.00 0.01 -0.04 1.68 1.57 2iubB1 LYS 43 HE2 -0.11 0.01 -0.06 -0.04 2.99 2.79 2iubB1 LYS 43 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2iubB1 THR 44 H -0.07 0.45 0.30 -0.55 8.28 8.42 2iubB1 THR 44 HA 0.06 0.16 0.67 -0.75 4.39 4.53 2iubB1 THR 44 HB 0.23 0.14 -0.08 -0.04 4.32 4.57 2iubB1 THR 44 HG23 0.16 0.00 -0.19 -0.04 1.22 1.15 2iubB1 THR 45 H 0.06 0.16 0.17 -0.55 8.28 8.11 2iubB1 THR 45 HA 0.01 0.14 0.44 -0.75 4.39 4.23 2iubB1 THR 45 HB 0.39 0.04 0.16 -0.04 4.32 4.87 2iubB1 THR 45 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2iubB1 ASP 46 H 0.08 0.06 0.11 -0.55 8.40 8.10 2iubB1 ASP 46 HA 0.09 0.21 0.94 -0.75 4.63 5.11 2iubB1 ASP 46 HB2 0.04 0.11 0.05 -0.04 2.71 2.87 2iubB1 ASP 46 HB3 0.05 0.00 0.14 -0.04 2.70 2.85 2iubB1 VAL 47 H 0.07 0.24 0.10 -0.55 8.24 8.10 2iubB1 VAL 47 HA 0.07 0.10 0.22 -0.75 4.13 3.77 2iubB1 VAL 47 HB 0.11 0.05 0.02 -0.04 2.12 2.25 2iubB1 VAL 47 HG13 0.03 0.02 0.07 -0.04 0.97 1.04 2iubB1 VAL 47 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 2iubB1 GLU 48 H 0.01 0.10 -0.07 -0.55 8.60 8.10 2iubB1 GLU 48 HA -0.08 0.08 0.19 -0.75 4.29 3.73 2iubB1 GLU 48 HB2 -0.02 0.01 -0.00 -0.04 2.09 2.04 2iubB1 GLU 48 HB3 -0.05 0.08 0.07 -0.04 1.99 2.06 2iubB1 GLU 48 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.25 2iubB1 GLU 48 HG3 -0.02 0.06 0.02 -0.04 2.34 2.37 2iubB1 SER 49 H 0.04 0.13 -0.83 -0.55 8.46 7.25 2iubB1 SER 49 HA 0.02 0.11 0.41 -0.75 4.49 4.28 2iubB1 SER 49 HB2 0.02 0.01 0.04 -0.04 3.95 3.99 2iubB1 SER 49 HB3 0.03 -0.08 -0.00 -0.04 3.93 3.84 2iubB1 VAL 50 H 0.10 0.61 -0.03 -0.55 8.24 8.37 2iubB1 VAL 50 HA 0.51 0.16 0.74 -0.75 4.13 4.78 2iubB1 VAL 50 HB 0.06 -0.04 0.02 -0.04 2.12 2.13 2iubB1 VAL 50 HG13 0.07 0.00 -0.10 -0.04 0.97 0.91 2iubB1 VAL 50 HG23 0.06 0.05 -0.13 -0.04 0.95 0.90 2iubB1 LEU 51 H -0.02 0.19 -0.18 -0.55 8.37 7.82 2iubB1 LEU 51 HA -0.03 0.03 0.24 -0.75 4.35 3.83 2iubB1 LEU 51 HB2 -0.49 0.12 0.01 -0.04 1.64 1.24 2iubB1 LEU 51 HB3 -1.67 0.02 -0.03 -0.04 1.64 -0.07 2iubB1 LEU 51 HG -0.19 -0.01 -0.11 -0.04 1.64 1.29 2iubB1 LEU 51 HD13 -0.48 -0.00 -0.07 -0.04 0.93 0.34 2iubB1 LEU 51 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 2iubB1 PRO 52 HA 0.01 0.07 0.43 -0.51 4.44 4.44 2iubB1 PRO 52 HB2 -0.27 0.02 -0.11 -0.04 2.28 1.88 2iubB1 PRO 52 HB3 -0.10 0.01 0.05 -0.04 2.02 1.94 2iubB1 PRO 52 HG2 -0.12 0.12 -0.12 -0.04 2.03 1.87 2iubB1 PRO 52 HG3 -0.10 0.03 -0.01 -0.04 2.03 1.91 2iubB1 PRO 52 HD2 -0.02 -0.04 -0.41 -0.04 3.68 3.17 2iubB1 PRO 52 HD3 -0.09 0.13 0.02 -0.04 3.65 3.67 2iubB1 PHE 53 H 0.21 0.43 -0.44 -0.55 8.34 8.00 2iubB1 PHE 53 HA 0.07 -0.01 0.19 -0.75 4.62 4.12 2iubB1 PHE 53 HB2 0.12 0.23 0.08 -0.04 3.15 3.54 2iubB1 PHE 53 HB3 0.11 -0.03 0.04 -0.04 3.06 3.13 2iubB1 PHE 53 HD2 0.09 0.09 0.09 -0.04 7.28 7.51 2iubB1 PHE 53 HE2 0.26 0.02 -0.01 -0.04 7.38 7.61 2iubB1 PHE 53 HZ 0.32 -0.02 -0.06 -0.04 7.32 7.52 2iubB1 ARG 54 H 0.17 0.47 -0.44 -0.55 8.46 8.11 2iubB1 ARG 54 HA 0.21 -0.02 0.39 -0.75 4.34 4.16 2iubB1 ARG 54 HB2 -0.43 0.02 0.09 -0.04 1.90 1.53 2iubB1 ARG 54 HB3 -0.01 0.03 0.00 -0.04 1.80 1.78 2iubB1 ARG 54 HG2 -0.17 -0.02 0.00 -0.04 1.67 1.44 2iubB1 ARG 54 HG3 -0.84 -0.05 0.05 -0.04 1.67 0.80 2iubB1 ARG 54 HD2 -0.45 0.04 0.03 -0.04 3.22 2.80 2iubB1 ARG 54 HD3 -0.77 0.01 -0.09 -0.04 3.22 2.34 2iubB1 ASP 55 H 0.06 0.36 -0.39 -0.55 8.40 7.89 2iubB1 ASP 55 HA 0.03 0.21 0.87 -0.75 4.63 4.99 2iubB1 ASP 55 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 2iubB1 ASP 55 HB3 -0.00 -0.05 0.13 -0.04 2.70 2.74 2iubB1 SER 56 H 0.11 0.45 -0.13 -0.55 8.46 8.35 2iubB1 SER 56 HA 0.05 -0.07 0.43 -0.75 4.49 4.14 2iubB1 SER 56 HB2 0.16 0.14 0.13 -0.04 3.95 4.34 2iubB1 SER 56 HB3 0.09 0.10 0.09 -0.04 3.93 4.17 2iubB1 SER 57 H 0.03 0.07 0.23 -0.55 8.46 8.25 2iubB1 SER 57 HA 0.03 0.20 0.80 -0.75 4.49 4.77 2iubB1 SER 57 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2iubB1 SER 57 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 2iubB1 THR 58 H 0.04 -0.02 0.09 -0.55 8.28 7.84 2iubB1 THR 58 HA -0.02 0.23 1.03 -0.75 4.39 4.88 2iubB1 THR 58 HB -0.03 0.38 0.14 -0.04 4.32 4.77 2iubB1 THR 58 HG23 0.03 -0.05 -0.06 -0.04 1.22 1.10 2iubB1 PRO 59 HA -0.09 0.15 0.55 -0.51 4.44 4.55 2iubB1 PRO 59 HB2 -1.28 0.06 0.09 -0.04 2.28 1.11 2iubB1 PRO 59 HB3 -0.31 -0.06 0.00 -0.04 2.02 1.61 2iubB1 PRO 59 HG2 -0.19 0.24 0.10 -0.04 2.03 2.14 2iubB1 PRO 59 HG3 -0.09 -0.23 0.12 -0.04 2.03 1.80 2iubB1 PRO 59 HD2 -0.16 0.22 0.36 -0.04 3.68 4.06 2iubB1 PRO 59 HD3 -0.06 0.12 0.29 -0.04 3.65 3.96 2iubB1 THR 60 H 0.01 0.57 0.51 -0.55 8.28 8.82 2iubB1 THR 60 HA 0.02 0.23 1.03 -0.75 4.39 4.91 2iubB1 THR 60 HB 0.07 -0.10 0.05 -0.04 4.32 4.29 2iubB1 THR 60 HG23 -0.24 -0.06 -0.06 -0.04 1.22 0.83 2iubB1 TRP 61 H 0.11 0.50 0.23 -0.55 7.97 8.27 2iubB1 TRP 61 HA -0.09 0.25 1.05 -0.75 4.62 5.08 2iubB1 TRP 61 HB2 0.01 -0.01 -0.04 -0.04 3.23 3.16 2iubB1 TRP 61 HB3 -0.01 0.04 0.19 -0.04 3.23 3.41 2iubB1 TRP 61 HD1 -0.18 0.34 -0.29 -0.04 7.22 7.05 2iubB1 TRP 61 HE1 -0.29 -0.04 -0.19 -0.04 10.20 9.64 2iubB1 TRP 61 HE3 -0.06 0.05 -0.07 -0.04 7.59 7.46 2iubB1 TRP 61 HZ2 -0.28 -0.06 -0.11 -0.04 7.44 6.94 2iubB1 TRP 61 HZ3 -0.09 -0.02 -0.21 -0.04 7.13 6.77 2iubB1 TRP 61 HH2 -0.01 -0.05 -0.11 -0.04 7.19 6.97 2iubB1 ILE 62 H 0.02 0.23 0.05 -0.55 8.25 8.01 2iubB1 ILE 62 HA -0.34 0.11 0.82 -0.75 4.18 4.02 2iubB1 ILE 62 HB -0.19 -0.01 0.16 -0.04 1.89 1.81 2iubB1 ILE 62 HG12 -0.19 -0.03 -0.05 -0.04 1.49 1.19 2iubB1 ILE 62 HG13 -0.12 -0.06 -0.09 -0.04 1.21 0.90 2iubB1 ILE 62 HG23 -0.23 -0.02 -0.18 -0.04 0.93 0.46 2iubB1 ILE 62 HD13 0.10 0.01 -0.11 -0.04 0.88 0.85 2iubB1 ASN 63 H -0.45 0.57 0.30 -0.55 8.53 8.41 2iubB1 ASN 63 HA -0.19 0.20 1.04 -0.75 4.76 5.05 2iubB1 ASN 63 HB2 -0.48 0.02 -0.09 -0.04 2.88 2.28 2iubB1 ASN 63 HB3 -0.53 0.04 0.20 -0.04 2.79 2.46 2iubB1 ASN 63 HD21 -0.01 -0.07 -0.20 -0.04 7.03 6.71 2iubB1 ASN 63 HD22 -0.26 0.01 -0.11 -0.04 7.74 7.33 2iubB1 ILE 64 H -0.36 0.66 0.25 -0.55 8.25 8.25 2iubB1 ILE 64 HA -0.25 0.14 0.84 -0.75 4.18 4.15 2iubB1 ILE 64 HB -0.36 0.07 0.18 -0.04 1.89 1.75 2iubB1 ILE 64 HG12 -0.14 -0.03 -0.06 -0.04 1.49 1.22 2iubB1 ILE 64 HG13 -0.30 -0.10 -0.15 -0.04 1.21 0.62 2iubB1 ILE 64 HG23 0.06 -0.02 -0.25 -0.04 0.93 0.67 2iubB1 ILE 64 HD13 -0.29 0.00 -0.11 -0.04 0.88 0.45 2iubB1 THR 65 H -0.24 0.78 0.35 -0.55 8.28 8.61 2iubB1 THR 65 HA -0.02 0.08 0.84 -0.75 4.39 4.54 2iubB1 THR 65 HB -0.12 -0.06 -0.04 -0.04 4.32 4.06 2iubB1 THR 65 HG23 -0.02 -0.02 -0.41 -0.04 1.22 0.73 2iubB1 GLY 66 H 0.05 0.47 -0.06 -0.55 8.43 8.34 2iubB1 GLY 66 HA2 0.15 0.24 0.45 -0.51 4.01 4.33 2iubB1 GLY 66 HA3 0.16 0.25 0.81 -0.51 4.01 4.72 2iubB1 ILE 67 H -0.04 0.29 0.21 -0.55 8.25 8.17 2iubB1 ILE 67 HA -0.01 0.11 0.42 -0.75 4.18 3.95 2iubB1 ILE 67 HB 0.03 0.01 -0.01 -0.04 1.89 1.89 2iubB1 ILE 67 HG12 0.11 0.02 -0.27 -0.04 1.49 1.31 2iubB1 ILE 67 HG13 -0.11 -0.07 -0.02 -0.04 1.21 0.96 2iubB1 ILE 67 HG23 0.21 0.02 -0.14 -0.04 0.93 0.98 2iubB1 ILE 67 HD13 0.23 0.03 -0.13 -0.04 0.88 0.97 2iubB1 HIS 68 H -0.30 0.13 -0.41 -0.55 8.41 7.29 2iubB1 HIS 68 HA -0.66 0.06 0.51 -0.75 4.63 3.79 2iubB1 HIS 68 HB2 -0.10 -0.01 0.13 -0.04 3.26 3.24 2iubB1 HIS 68 HB3 -0.58 0.12 0.17 -0.04 3.20 2.87 2iubB1 HIS 68 HD2 -0.07 -0.02 0.08 -0.04 6.97 6.90 2iubB1 HIS 68 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.59 2iubB1 ARG 69 H -0.62 0.32 -0.42 -0.55 8.46 7.19 2iubB1 ARG 69 HA -0.25 0.09 0.56 -0.75 4.34 3.98 2iubB1 ARG 69 HB2 -0.32 0.21 0.19 -0.04 1.90 1.94 2iubB1 ARG 69 HB3 -0.42 -0.19 0.16 -0.04 1.80 1.31 2iubB1 ARG 69 HG2 -0.97 0.03 -0.00 -0.04 1.67 0.69 2iubB1 ARG 69 HG3 -1.15 0.03 0.07 -0.04 1.67 0.58 2iubB1 ARG 69 HD2 -0.26 0.02 -0.01 -0.04 3.22 2.92 2iubB1 ARG 69 HD3 -0.35 0.06 0.00 -0.04 3.22 2.89 2iubB1 THR 70 H -0.06 0.52 0.12 -0.55 8.28 8.32 2iubB1 THR 70 HA -0.02 0.10 0.10 -0.75 4.39 3.82 2iubB1 THR 70 HB 0.01 0.04 0.02 -0.04 4.32 4.34 2iubB1 THR 70 HG23 0.05 0.08 0.10 -0.04 1.22 1.41 2iubB1 ASP 71 H -0.06 0.12 -0.25 -0.55 8.40 7.67 2iubB1 ASP 71 HA -0.02 0.07 0.39 -0.75 4.63 4.32 2iubB1 ASP 71 HB2 -0.04 0.01 -0.03 -0.04 2.71 2.60 2iubB1 ASP 71 HB3 -0.04 0.05 0.08 -0.04 2.70 2.75 2iubB1 VAL 72 H -0.07 0.45 -0.22 -0.55 8.24 7.85 2iubB1 VAL 72 HA 0.02 -0.01 0.41 -0.75 4.13 3.79 2iubB1 VAL 72 HB 0.04 0.22 0.11 -0.04 2.12 2.45 2iubB1 VAL 72 HG13 0.20 -0.02 -0.13 -0.04 0.97 0.98 2iubB1 VAL 72 HG23 -0.19 -0.02 0.02 -0.04 0.95 0.72 2iubB1 VAL 73 H 0.03 0.37 -0.15 -0.55 8.24 7.94 2iubB1 VAL 73 HA 0.18 -0.00 0.27 -0.75 4.13 3.83 2iubB1 VAL 73 HB 0.00 0.12 0.05 -0.04 2.12 2.26 2iubB1 VAL 73 HG13 -0.12 0.01 -0.19 -0.04 0.97 0.63 2iubB1 VAL 73 HG23 0.15 0.01 -0.09 -0.04 0.95 0.98 2iubB1 GLN 74 H 0.01 0.59 -0.18 -0.55 8.47 8.34 2iubB1 GLN 74 HA -0.00 0.03 0.42 -0.75 4.36 4.05 2iubB1 GLN 74 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 2iubB1 GLN 74 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 2iubB1 GLN 74 HG2 0.02 -0.02 -0.21 -0.04 2.40 2.14 2iubB1 GLN 74 HG3 0.00 -0.03 0.04 -0.04 2.39 2.37 2iubB1 GLN 74 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2iubB1 GLN 74 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 2iubB1 ARG 75 H 0.04 0.44 -0.23 -0.55 8.46 8.16 2iubB1 ARG 75 HA 0.07 0.03 0.41 -0.75 4.34 4.09 2iubB1 ARG 75 HB2 0.03 0.05 0.13 -0.04 1.90 2.06 2iubB1 ARG 75 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 2iubB1 ARG 75 HG2 0.00 -0.10 -0.05 -0.04 1.67 1.49 2iubB1 ARG 75 HG3 0.03 0.00 -0.19 -0.04 1.67 1.47 2iubB1 ARG 75 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 2iubB1 ARG 75 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2iubB1 VAL 76 H 0.11 0.59 -0.03 -0.55 8.24 8.35 2iubB1 VAL 76 HA 0.27 0.00 0.38 -0.75 4.13 4.03 2iubB1 VAL 76 HB 0.17 0.09 0.04 -0.04 2.12 2.38 2iubB1 VAL 76 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 2iubB1 VAL 76 HG23 0.08 0.01 -0.03 -0.04 0.95 0.98 2iubB1 GLY 77 H 0.10 0.53 -0.33 -0.55 8.43 8.19 2iubB1 GLY 77 HA2 0.02 -0.03 0.27 -0.51 4.01 3.77 2iubB1 GLY 77 HA3 -0.00 0.09 0.27 -0.51 4.01 3.86 2iubB1 GLU 78 H 0.07 0.62 0.03 -0.55 8.60 8.77 2iubB1 GLU 78 HA 0.03 0.02 0.43 -0.75 4.29 4.02 2iubB1 GLU 78 HB2 0.09 0.06 0.12 -0.04 2.09 2.32 2iubB1 GLU 78 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.96 2iubB1 GLU 78 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 2iubB1 GLU 78 HG3 0.03 0.08 0.11 -0.04 2.34 2.52 2iubB1 PHE 79 H 0.27 0.48 -0.23 -0.55 8.34 8.31 2iubB1 PHE 79 HA -0.02 0.00 0.34 -0.75 4.62 4.19 2iubB1 PHE 79 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 2iubB1 PHE 79 HB3 0.10 0.05 0.09 -0.04 3.06 3.26 2iubB1 PHE 79 HD2 -0.30 0.00 -0.09 -0.04 7.28 6.85 2iubB1 PHE 79 HE2 -0.16 0.06 -0.03 -0.04 7.38 7.20 2iubB1 PHE 79 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.06 2iubB1 PHE 80 H 0.43 0.51 -0.16 -0.55 8.34 8.57 2iubB1 PHE 80 HA -0.02 0.10 0.65 -0.75 4.62 4.60 2iubB1 PHE 80 HB2 0.00 0.10 0.07 -0.04 3.15 3.28 2iubB1 PHE 80 HB3 -0.05 -0.05 0.07 -0.04 3.06 3.00 2iubB1 PHE 80 HD2 0.12 0.17 0.06 -0.04 7.28 7.59 2iubB1 PHE 80 HE2 0.12 -0.04 -0.04 -0.04 7.38 7.38 2iubB1 PHE 80 HZ 0.13 -0.04 -0.10 -0.04 7.32 7.27 2iubB1 GLY 81 H 0.04 0.32 -0.52 -0.55 8.43 7.72 2iubB1 GLY 81 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 2iubB1 GLY 81 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2iubB1 ILE 82 H -0.07 0.61 -0.04 -0.55 8.25 8.20 2iubB1 ILE 82 HA -0.46 0.05 0.60 -0.75 4.18 3.62 2iubB1 ILE 82 HB -0.20 -0.01 0.02 -0.04 1.89 1.67 2iubB1 ILE 82 HG12 -0.98 -0.03 -0.14 -0.04 1.49 0.30 2iubB1 ILE 82 HG13 -0.45 0.11 -0.38 -0.04 1.21 0.45 2iubB1 ILE 82 HG23 -0.41 -0.01 -0.24 -0.04 0.93 0.22 2iubB1 ILE 82 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 2iubB1 HIS 83 H 0.01 0.13 0.11 -0.55 8.41 8.11 2iubB1 HIS 83 HA -0.06 0.18 0.36 -0.75 4.63 4.35 2iubB1 HIS 83 HB2 -0.07 0.10 0.13 -0.04 3.26 3.39 2iubB1 HIS 83 HB3 -0.20 -0.08 0.12 -0.04 3.20 2.99 2iubB1 HIS 83 HD2 0.11 0.05 -0.02 -0.04 6.97 7.06 2iubB1 HIS 83 HE1 0.02 0.05 -0.00 -0.04 7.75 7.77 2iubB1 PRO 84 HA -0.15 0.08 0.32 -0.51 4.44 4.19 2iubB1 PRO 84 HB2 -0.18 -0.01 -0.04 -0.04 2.28 2.02 2iubB1 PRO 84 HB3 -0.08 0.13 0.11 -0.04 2.02 2.13 2iubB1 PRO 84 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2iubB1 PRO 84 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 2iubB1 PRO 84 HD2 0.48 0.06 0.17 -0.04 3.68 4.34 2iubB1 PRO 84 HD3 0.16 0.22 0.16 -0.04 3.65 4.14 2iubB1 LEU 85 H -1.12 0.05 -0.45 -0.55 8.37 6.30 2iubB1 LEU 85 HA -0.19 0.19 0.42 -0.75 4.35 4.02 2iubB1 LEU 85 HB2 -0.38 -0.06 -0.00 -0.04 1.64 1.15 2iubB1 LEU 85 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.54 2iubB1 LEU 85 HG -0.22 -0.06 -0.09 -0.04 1.64 1.24 2iubB1 LEU 85 HD13 0.15 0.00 -0.03 -0.04 0.93 1.01 2iubB1 LEU 85 HD23 -0.03 0.04 -0.05 -0.04 0.89 0.81 2iubB1 VAL 86 H -0.27 0.24 -0.21 -0.55 8.24 7.45 2iubB1 VAL 86 HA -0.25 0.08 0.39 -0.75 4.13 3.60 2iubB1 VAL 86 HB -0.41 0.12 0.02 -0.04 2.12 1.80 2iubB1 VAL 86 HG13 -1.43 0.00 -0.19 -0.04 0.97 -0.69 2iubB1 VAL 86 HG23 -0.29 -0.02 -0.04 -0.04 0.95 0.55 2iubB1 LEU 87 H -0.27 0.40 -0.21 -0.55 8.37 7.74 2iubB1 LEU 87 HA -0.30 -0.01 0.21 -0.75 4.35 3.50 2iubB1 LEU 87 HB2 -0.15 0.11 -0.00 -0.04 1.64 1.56 2iubB1 LEU 87 HB3 -0.13 -0.03 -0.13 -0.04 1.64 1.30 2iubB1 LEU 87 HG -0.20 0.08 -0.24 -0.04 1.64 1.24 2iubB1 LEU 87 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 2iubB1 LEU 87 HD23 -0.21 -0.02 -0.12 -0.04 0.89 0.50 2iubB1 GLU 88 H -0.14 0.46 -0.45 -0.55 8.60 7.93 2iubB1 GLU 88 HA -0.05 -0.02 0.35 -0.75 4.29 3.82 2iubB1 GLU 88 HB2 -0.07 0.05 -0.09 -0.04 2.09 1.94 2iubB1 GLU 88 HB3 -0.06 0.09 0.07 -0.04 1.99 2.05 2iubB1 GLU 88 HG2 -0.02 -0.08 -0.10 -0.04 2.34 2.11 2iubB1 GLU 88 HG3 -0.02 0.23 0.04 -0.04 2.34 2.55 2iubB1 ASP 89 H -0.05 0.39 -0.18 -0.55 8.40 8.02 2iubB1 ASP 89 HA 0.05 0.01 0.34 -0.75 4.63 4.28 2iubB1 ASP 89 HB2 0.21 0.04 0.09 -0.04 2.71 3.01 2iubB1 ASP 89 HB3 0.26 -0.02 -0.04 -0.04 2.70 2.86 2iubB1 ILE 90 H -0.09 0.45 -0.32 -0.55 8.25 7.74 2iubB1 ILE 90 HA 0.06 -0.01 0.34 -0.75 4.18 3.82 2iubB1 ILE 90 HB -0.27 0.20 0.05 -0.04 1.89 1.83 2iubB1 ILE 90 HG12 -0.07 -0.04 -0.10 -0.04 1.49 1.25 2iubB1 ILE 90 HG13 -0.36 0.13 -0.18 -0.04 1.21 0.77 2iubB1 ILE 90 HG23 -0.45 -0.04 -0.19 -0.04 0.93 0.21 2iubB1 ILE 90 HD13 -1.06 -0.03 -0.17 -0.04 0.88 -0.42 2iubB1 LEU 91 H -0.03 0.43 -0.27 -0.55 8.37 7.95 2iubB1 LEU 91 HA 0.12 0.00 0.30 -0.75 4.35 4.01 2iubB1 LEU 91 HB2 0.02 0.14 -0.04 -0.04 1.64 1.71 2iubB1 LEU 91 HB3 0.13 -0.15 -0.19 -0.04 1.64 1.39 2iubB1 LEU 91 HG -0.05 0.12 -0.09 -0.04 1.64 1.57 2iubB1 LEU 91 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.63 2iubB1 LEU 91 HD23 0.03 -0.04 -0.14 -0.04 0.89 0.70 2iubB1 ASN 92 H -0.00 0.44 -0.23 -0.55 8.53 8.19 2iubB1 ASN 92 HA -0.12 -0.05 0.85 -0.75 4.76 4.69 2iubB1 ASN 92 HB2 -0.02 0.06 0.07 -0.04 2.88 2.94 2iubB1 ASN 92 HB3 -0.01 0.06 0.11 -0.04 2.79 2.90 2iubB1 ASN 92 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 2iubB1 ASN 92 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 2iubB1 VAL 93 H -0.43 0.08 0.06 -0.55 8.24 7.40 2iubB1 VAL 93 HA -0.09 0.26 0.40 -0.75 4.13 3.95 2iubB1 HIS 94 H -0.20 0.23 -0.41 -0.55 8.41 7.49 2iubB1 HIS 94 HA 0.02 0.13 0.77 -0.75 4.63 4.79 2iubB1 HIS 94 HB2 0.01 -0.02 0.07 -0.04 3.26 3.28 2iubB1 HIS 94 HB3 0.01 0.02 -0.02 -0.04 3.20 3.17 2iubB1 HIS 94 HD2 -0.02 -0.07 -0.12 -0.04 6.97 6.71 2iubB1 HIS 94 HE1 -0.06 0.03 -0.15 -0.04 7.75 7.52 2iubB1 GLN 95 H 0.09 0.19 -0.05 -0.55 8.47 8.15 2iubB1 GLN 95 HA 0.06 -0.02 0.75 -0.75 4.36 4.40 2iubB1 GLN 95 HB2 0.02 -0.10 -0.87 -0.04 2.15 1.16 2iubB1 GLN 95 HB3 0.03 0.09 -0.30 -0.04 2.02 1.80 2iubB1 GLN 95 HG2 0.04 -0.08 0.02 -0.04 2.40 2.34 2iubB1 GLN 95 HG3 0.04 0.02 -0.08 -0.04 2.39 2.33 2iubB1 GLN 95 HE21 0.08 -0.02 -0.06 -0.04 6.97 6.93 2iubB1 GLN 95 HE22 0.03 0.07 -0.10 -0.04 7.69 7.65 2iubB1 ARG 96 H 0.05 0.05 0.09 -0.55 8.46 8.10 2iubB1 ARG 96 HA 0.05 0.08 0.52 -0.75 4.34 4.24 2iubB1 ARG 96 HB2 0.04 -0.08 0.16 -0.04 1.90 1.99 2iubB1 ARG 96 HB3 0.03 -0.03 0.05 -0.04 1.80 1.82 2iubB1 ARG 96 HG2 0.03 -0.05 0.06 -0.04 1.67 1.67 2iubB1 ARG 96 HG3 0.04 0.16 0.16 -0.04 1.67 1.99 2iubB1 ARG 96 HD2 0.05 -0.06 0.06 -0.04 3.22 3.23 2iubB1 ARG 96 HD3 0.07 0.01 0.10 -0.04 3.22 3.36 2iubB1 PRO 97 HA -0.02 0.11 0.54 -0.51 4.44 4.56 2iubB1 PRO 97 HB2 0.03 -0.09 -0.09 -0.04 2.28 2.09 2iubB1 PRO 97 HB3 0.01 0.09 0.21 -0.04 2.02 2.30 2iubB1 PRO 97 HG2 0.08 0.09 0.19 -0.04 2.03 2.34 2iubB1 PRO 97 HG3 0.05 -0.06 0.09 -0.04 2.03 2.07 2iubB1 PRO 97 HD2 0.07 0.05 0.32 -0.04 3.68 4.08 2iubB1 PRO 97 HD3 0.06 0.26 0.14 -0.04 3.65 4.07 2iubB1 LYS 98 H -0.11 0.34 0.32 -0.55 8.42 8.42 2iubB1 LYS 98 HA -0.06 0.07 0.52 -0.75 4.32 4.10 2iubB1 LYS 98 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 2iubB1 LYS 98 HB3 -0.03 0.17 -0.42 -0.04 1.79 1.46 2iubB1 LYS 98 HG2 -0.11 0.08 -0.24 -0.04 1.46 1.15 2iubB1 LYS 98 HG3 -0.21 -0.07 -0.39 -0.04 1.46 0.75 2iubB1 LYS 98 HD2 0.02 -0.02 -0.20 -0.04 1.69 1.45 2iubB1 LYS 98 HD3 0.02 0.03 -0.15 -0.04 1.68 1.53 2iubB1 LYS 98 HE2 0.06 0.06 -0.16 -0.04 2.99 2.92 2iubB1 LYS 98 HE3 0.24 -0.07 -0.17 -0.04 2.99 2.94 2iubB1 VAL 99 H -0.13 0.24 0.19 -0.55 8.24 8.00 2iubB1 VAL 99 HA -0.28 0.33 0.87 -0.75 4.13 4.30 2iubB1 VAL 99 HB -0.34 -0.02 0.08 -0.04 2.12 1.80 2iubB1 VAL 99 HG13 -0.54 -0.01 -0.02 -0.04 0.97 0.36 2iubB1 VAL 99 HG23 -0.13 0.02 -0.04 -0.04 0.95 0.76 2iubB1 GLU 100 H -0.16 0.65 0.32 -0.55 8.60 8.86 2iubB1 GLU 100 HA -0.25 0.18 0.91 -0.75 4.29 4.37 2iubB1 GLU 100 HB2 0.39 -0.05 0.03 -0.04 2.09 2.41 2iubB1 GLU 100 HB3 -0.31 0.01 0.00 -0.04 1.99 1.65 2iubB1 GLU 100 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.30 2iubB1 GLU 100 HG3 0.02 -0.06 -0.50 -0.04 2.34 1.76 2iubB1 PHE 101 H -0.20 0.22 0.15 -0.55 8.34 7.96 2iubB1 PHE 101 HA -0.05 0.14 0.96 -0.75 4.62 4.91 2iubB1 PHE 101 HB2 -0.16 -0.02 0.15 -0.04 3.15 3.08 2iubB1 PHE 101 HB3 -0.10 0.08 0.01 -0.04 3.06 3.01 2iubB1 PHE 101 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.19 2iubB1 PHE 101 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.18 2iubB1 PHE 101 HZ -0.11 0.03 -0.26 -0.04 7.32 6.94 2iubB1 PHE 102 H 0.10 0.73 0.37 -0.55 8.34 8.98 2iubB1 PHE 102 HA -0.10 0.16 0.91 -0.75 4.62 4.83 2iubB1 PHE 102 HB2 -1.15 0.07 0.05 -0.04 3.15 2.08 2iubB1 PHE 102 HB3 -0.39 -0.10 0.15 -0.04 3.06 2.68 2iubB1 PHE 102 HD2 -0.19 0.07 -0.08 -0.04 7.28 7.04 2iubB1 PHE 102 HE2 0.15 0.00 -0.10 -0.04 7.38 7.40 2iubB1 PHE 102 HZ 0.12 0.01 -0.10 -0.04 7.32 7.31 2iubB1 GLU 103 H 0.07 0.12 0.15 -0.55 8.60 8.40 2iubB1 GLU 103 HA 0.03 0.06 0.42 -0.75 4.29 4.04 2iubB1 GLU 103 HB2 0.07 -0.06 0.20 -0.04 2.09 2.25 2iubB1 GLU 103 HB3 0.06 0.07 0.06 -0.04 1.99 2.13 2iubB1 GLU 103 HG2 0.04 -0.03 0.14 -0.04 2.34 2.45 2iubB1 GLU 103 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2iubB1 ASN 104 H 0.08 0.07 -0.12 -0.55 8.53 8.01 2iubB1 ASN 104 HA 0.12 0.20 0.82 -0.75 4.76 5.14 2iubB1 ASN 104 HB2 0.24 0.06 0.10 -0.04 2.88 3.24 2iubB1 ASN 104 HB3 0.16 -0.01 0.23 -0.04 2.79 3.13 2iubB1 ASN 104 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 2iubB1 ASN 104 HD22 0.08 0.00 0.05 -0.04 7.74 7.83 2iubB1 TYR 105 H 0.01 0.36 -0.20 -0.55 8.29 7.91 2iubB1 TYR 105 HA 0.15 0.22 0.44 -0.75 4.56 4.61 2iubB1 TYR 105 HB2 0.12 0.06 0.05 -0.04 3.06 3.25 2iubB1 TYR 105 HB3 0.11 0.22 0.31 -0.04 2.98 3.57 2iubB1 TYR 105 HD2 0.07 0.07 -0.42 -0.04 7.15 6.83 2iubB1 TYR 105 HE2 -0.37 0.04 -0.06 -0.04 6.85 6.42 2iubB1 VAL 106 H 0.28 0.62 0.39 -0.55 8.24 8.98 2iubB1 VAL 106 HA 0.17 0.17 1.09 -0.75 4.13 4.81 2iubB1 VAL 106 HB 0.15 -0.12 0.17 -0.04 2.12 2.28 2iubB1 VAL 106 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.70 2iubB1 VAL 106 HG23 0.29 0.01 -0.02 -0.04 0.95 1.19 2iubB1 PHE 107 H 0.18 0.74 0.40 -0.55 8.34 9.11 2iubB1 PHE 107 HA 0.13 0.31 1.17 -0.75 4.62 5.47 2iubB1 PHE 107 HB2 0.32 -0.03 -0.07 -0.04 3.15 3.33 2iubB1 PHE 107 HB3 0.29 -0.04 0.14 -0.04 3.06 3.41 2iubB1 PHE 107 HD2 0.14 0.07 0.01 -0.04 7.28 7.46 2iubB1 PHE 107 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.21 2iubB1 PHE 107 HZ -0.03 0.06 -0.27 -0.04 7.32 7.04 2iubB1 ILE 108 H -0.13 0.67 0.38 -0.55 8.25 8.62 2iubB1 ILE 108 HA -0.35 0.30 1.08 -0.75 4.18 4.45 2iubB1 ILE 108 HB -0.05 -0.09 0.06 -0.04 1.89 1.77 2iubB1 ILE 108 HG12 -0.15 0.08 -0.10 -0.04 1.49 1.29 2iubB1 ILE 108 HG13 -0.05 -0.11 -0.59 -0.04 1.21 0.41 2iubB1 ILE 108 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 2iubB1 ILE 108 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2iubB1 VAL 109 H -0.29 0.52 0.38 -0.55 8.24 8.30 2iubB1 VAL 109 HA -0.13 0.23 1.17 -0.75 4.13 4.64 2iubB1 VAL 109 HB -0.13 -0.10 0.20 -0.04 2.12 2.04 2iubB1 VAL 109 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.87 2iubB1 VAL 109 HG23 -0.41 0.00 -0.19 -0.04 0.95 0.31 2iubB1 LEU 110 H 0.01 0.83 0.42 -0.55 8.37 9.08 2iubB1 LEU 110 HA 0.03 0.14 0.90 -0.75 4.35 4.66 2iubB1 LEU 110 HB2 0.08 -0.03 -0.00 -0.04 1.64 1.65 2iubB1 LEU 110 HB3 0.10 0.04 0.16 -0.04 1.64 1.90 2iubB1 LEU 110 HG 0.01 -0.08 -0.49 -0.04 1.64 1.03 2iubB1 LEU 110 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 2iubB1 LEU 110 HD23 0.03 0.04 0.06 -0.04 0.89 0.97 2iubB1 LYS 111 H 0.09 0.16 0.24 -0.55 8.42 8.36 2iubB1 LYS 111 HA -0.09 0.29 1.07 -0.75 4.32 4.83 2iubB1 LYS 111 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 2iubB1 LYS 111 HB3 -0.51 -0.06 0.03 -0.04 1.79 1.21 2iubB1 LYS 111 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.39 2iubB1 LYS 111 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 2iubB1 LYS 111 HD2 -0.07 -0.03 -0.14 -0.04 1.69 1.41 2iubB1 LYS 111 HD3 -0.01 0.03 -0.30 -0.04 1.68 1.36 2iubB1 LYS 111 HE2 0.04 0.09 -0.08 -0.04 2.99 3.01 2iubB1 LYS 111 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.84 2iubB1 MET 112 H -0.28 0.41 0.27 -0.55 8.47 8.32 2iubB1 MET 112 HA -0.22 0.10 0.76 -0.75 4.52 4.41 2iubB1 MET 112 HB2 -0.07 0.02 -0.18 -0.04 2.15 1.88 2iubB1 MET 112 HB3 -0.12 -0.00 0.18 -0.04 2.03 2.05 2iubB1 MET 112 HG2 -0.15 0.05 -0.09 -0.04 2.63 2.39 2iubB1 MET 112 HG3 -0.20 0.03 0.04 -0.04 2.56 2.40 2iubB1 MET 112 HE3 -0.01 0.04 -0.01 -0.04 2.10 2.07 2iubB1 PHE 113 H -0.14 0.13 0.11 -0.55 8.34 7.88 2iubB1 PHE 113 HA -0.03 0.19 0.73 -0.75 4.62 4.75 2iubB1 PHE 113 HB2 -0.17 -0.05 0.03 -0.04 3.15 2.91 2iubB1 PHE 113 HB3 -0.01 0.05 -0.06 -0.04 3.06 2.99 2iubB1 PHE 113 HD2 -0.03 0.06 -0.17 -0.04 7.28 7.10 2iubB1 PHE 113 HE2 0.17 0.03 -0.12 -0.04 7.38 7.42 2iubB1 PHE 113 HZ 0.09 0.08 -0.07 -0.04 7.32 7.38 2iubB1 THR 114 H 0.22 0.82 0.37 -0.55 8.28 9.14 2iubB1 THR 114 HA 0.07 0.10 0.75 -0.75 4.39 4.56 2iubB1 THR 114 HB 0.07 0.00 0.12 -0.04 4.32 4.46 2iubB1 THR 114 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 2iubB1 TYR 115 H 0.15 0.18 0.09 -0.55 8.29 8.17 2iubB1 TYR 115 HA 0.03 0.27 1.13 -0.75 4.56 5.24 2iubB1 TYR 115 HB2 0.00 -0.01 -0.04 -0.04 3.06 2.97 2iubB1 TYR 115 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 2iubB1 TYR 115 HD2 0.01 -0.04 -0.23 -0.04 7.15 6.85 2iubB1 TYR 115 HE2 0.03 -0.03 -0.26 -0.04 6.85 6.55 2iubB1 ASP 116 H -0.30 0.63 0.29 -0.55 8.40 8.47 2iubB1 ASP 116 HA -0.15 0.03 0.88 -0.75 4.63 4.63 2iubB1 ASP 116 HB2 -0.11 -0.07 0.11 -0.04 2.71 2.60 2iubB1 ASP 116 HB3 -0.21 0.15 0.29 -0.04 2.70 2.89 2iubB1 LYS 117 H -0.12 0.12 0.11 -0.55 8.42 7.97 2iubB1 LYS 117 HA -0.11 0.07 0.35 -0.75 4.32 3.88 2iubB1 LYS 117 HB2 0.02 0.04 0.12 -0.04 1.87 2.00 2iubB1 LYS 117 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 2iubB1 LYS 117 HG2 0.08 -0.04 0.06 -0.04 1.46 1.52 2iubB1 LYS 117 HG3 0.19 0.03 0.05 -0.04 1.46 1.69 2iubB1 LYS 117 HD2 0.08 0.01 0.03 -0.04 1.69 1.77 2iubB1 LYS 117 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 2iubB1 LYS 117 HE2 0.09 -0.02 0.01 -0.04 2.99 3.03 2iubB1 LYS 117 HE3 0.12 0.06 0.07 -0.04 2.99 3.19 2iubB1 ASN 118 H 0.04 0.11 0.05 -0.55 8.53 8.19 2iubB1 ASN 118 HA -0.19 -0.00 0.39 -0.75 4.76 4.20 2iubB1 ASN 118 HB2 -0.08 0.01 0.01 -0.04 2.88 2.78 2iubB1 ASN 118 HB3 -0.03 -0.03 -0.07 -0.04 2.79 2.62 2iubB1 ASN 118 HD21 -0.05 0.01 -0.10 -0.04 7.03 6.84 2iubB1 ASN 118 HD22 -0.04 -0.04 -0.15 -0.04 7.74 7.47 2iubB1 LEU 119 H -0.25 0.66 0.20 -0.55 8.37 8.43 2iubB1 LEU 119 HA -0.32 0.09 0.61 -0.75 4.35 3.98 2iubB1 LEU 119 HB2 -0.14 -0.01 0.12 -0.04 1.64 1.57 2iubB1 LEU 119 HB3 -0.16 0.04 0.18 -0.04 1.64 1.66 2iubB1 LEU 119 HG -0.11 -0.00 -0.00 -0.04 1.64 1.48 2iubB1 LEU 119 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 2iubB1 LEU 119 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 2iubB1 HIS 120 H -0.54 0.14 -0.24 -0.55 8.41 7.22 2iubB1 HIS 120 HA -0.25 0.16 -0.04 -0.75 4.63 3.74 2iubB1 HIS 120 HB2 0.04 0.00 0.14 -0.04 3.26 3.40 2iubB1 HIS 120 HB3 0.15 -0.00 -0.02 -0.04 3.20 3.28 2iubB1 HIS 120 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.93 2iubB1 HIS 120 HE1 0.00 -0.03 0.06 -0.04 7.75 7.74 2iubB1 GLU 121 H -0.42 0.49 0.39 -0.55 8.60 8.52 2iubB1 GLU 121 HA 0.06 0.07 0.79 -0.75 4.29 4.46 2iubB1 GLU 121 HB2 -0.00 -0.00 -0.15 -0.04 2.09 1.90 2iubB1 GLU 121 HB3 -0.08 0.16 -0.29 -0.04 1.99 1.74 2iubB1 GLU 121 HG2 -0.04 -0.02 -0.08 -0.04 2.34 2.16 2iubB1 GLU 121 HG3 -0.04 -0.06 -0.31 -0.04 2.34 1.89 2iubB1 LEU 122 H 0.11 0.22 0.19 -0.55 8.37 8.34 2iubB1 LEU 122 HA 0.13 0.20 1.21 -0.75 4.35 5.15 2iubB1 LEU 122 HB2 0.30 0.08 0.11 -0.04 1.64 2.10 2iubB1 LEU 122 HB3 0.35 -0.09 -0.08 -0.04 1.64 1.78 2iubB1 LEU 122 HG 0.23 0.01 -0.25 -0.04 1.64 1.59 2iubB1 LEU 122 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.57 2iubB1 LEU 122 HD23 0.03 -0.00 0.03 -0.04 0.89 0.92 2iubB1 GLU 123 H 0.14 0.32 0.31 -0.55 8.60 8.82 2iubB1 GLU 123 HA 0.15 0.18 0.93 -0.75 4.29 4.79 2iubB1 GLU 123 HB2 0.12 -0.01 -0.06 -0.04 2.09 2.10 2iubB1 GLU 123 HB3 0.14 0.04 0.13 -0.04 1.99 2.26 2iubB1 GLU 123 HG2 0.08 -0.09 -0.05 -0.04 2.34 2.24 2iubB1 GLU 123 HG3 0.08 -0.01 -0.01 -0.04 2.34 2.36 2iubB1 SER 124 H 0.10 0.23 0.22 -0.55 8.46 8.47 2iubB1 SER 124 HA -0.15 0.21 0.95 -0.75 4.49 4.75 2iubB1 SER 124 HB2 -0.71 -0.07 -0.02 -0.04 3.95 3.12 2iubB1 SER 124 HB3 -0.63 0.00 -0.15 -0.04 3.93 3.12 2iubB1 GLU 125 H -0.21 0.48 0.33 -0.55 8.60 8.65 2iubB1 GLU 125 HA 0.01 0.11 0.88 -0.75 4.29 4.53 2iubB1 GLU 125 HB2 -0.14 0.02 -0.02 -0.04 2.09 1.91 2iubB1 GLU 125 HB3 -0.09 0.02 0.12 -0.04 1.99 2.00 2iubB1 GLU 125 HG2 -0.02 0.18 0.08 -0.04 2.34 2.54 2iubB1 GLU 125 HG3 -0.14 -0.06 0.19 -0.04 2.34 2.28 2iubB1 GLN 126 H 0.05 0.09 0.19 -0.55 8.47 8.26 2iubB1 GLN 126 HA -0.01 0.23 0.99 -0.75 4.36 4.81 2iubB1 GLN 126 HB2 0.03 0.05 0.06 -0.04 2.15 2.25 2iubB1 GLN 126 HB3 0.07 -0.09 0.10 -0.04 2.02 2.06 2iubB1 GLN 126 HG2 0.06 -0.08 -0.30 -0.04 2.40 2.04 2iubB1 GLN 126 HG3 0.03 0.11 0.04 -0.04 2.39 2.53 2iubB1 GLN 126 HE21 0.05 0.39 -0.05 -0.04 6.97 7.32 2iubB1 GLN 126 HE22 0.07 -0.12 -0.10 -0.04 7.69 7.50 2iubB1 VAL 127 H 0.04 0.84 0.39 -0.55 8.24 8.96 2iubB1 VAL 127 HA 0.13 0.36 1.05 -0.75 4.13 4.92 2iubB1 VAL 127 HB 0.14 -0.07 0.02 -0.04 2.12 2.17 2iubB1 VAL 127 HG13 0.19 0.01 -0.08 -0.04 0.97 1.05 2iubB1 VAL 127 HG23 0.14 -0.01 -0.19 -0.04 0.95 0.84 2iubB1 SER 128 H 0.20 0.39 0.31 -0.55 8.46 8.81 2iubB1 SER 128 HA 0.08 0.29 1.16 -0.75 4.49 5.27 2iubB1 SER 128 HB2 0.27 -0.12 0.06 -0.04 3.95 4.12 2iubB1 SER 128 HB3 0.36 0.05 0.07 -0.04 3.93 4.36 2iubB1 LEU 129 H 0.09 0.67 0.40 -0.55 8.37 8.98 2iubB1 LEU 129 HA 0.16 0.40 0.96 -0.75 4.35 5.12 2iubB1 LEU 129 HB2 0.05 -0.07 0.03 -0.04 1.64 1.61 2iubB1 LEU 129 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 2iubB1 LEU 129 HG 0.04 -0.03 -0.48 -0.04 1.64 1.12 2iubB1 LEU 129 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 2iubB1 LEU 129 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.76 2iubB1 ILE 130 H 0.15 0.56 0.24 -0.55 8.25 8.65 2iubB1 ILE 130 HA 0.27 0.40 0.95 -0.75 4.18 5.04 2iubB1 ILE 130 HB 0.11 -0.09 0.12 -0.04 1.89 2.00 2iubB1 ILE 130 HG12 0.17 0.02 0.01 -0.04 1.49 1.65 2iubB1 ILE 130 HG13 0.35 0.02 -0.43 -0.04 1.21 1.12 2iubB1 ILE 130 HG23 0.04 0.00 -0.21 -0.04 0.93 0.73 2iubB1 ILE 130 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.57 2iubB1 LEU 131 H 0.18 0.35 0.25 -0.55 8.37 8.60 2iubB1 LEU 131 HA 0.11 0.39 1.14 -0.75 4.35 5.24 2iubB1 LEU 131 HB2 0.11 -0.04 0.09 -0.04 1.64 1.76 2iubB1 LEU 131 HB3 0.15 -0.08 0.19 -0.04 1.64 1.86 2iubB1 LEU 131 HG 0.14 0.04 -0.24 -0.04 1.64 1.53 2iubB1 LEU 131 HD13 0.10 0.03 -0.13 -0.04 0.93 0.89 2iubB1 LEU 131 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 2iubB1 THR 132 H 0.13 0.50 0.19 -0.55 8.28 8.55 2iubB1 THR 132 HA 0.21 0.14 0.77 -0.75 4.39 4.76 2iubB1 THR 132 HB 0.21 0.00 -0.19 -0.04 4.32 4.30 2iubB1 THR 132 HG23 0.15 0.00 -0.02 -0.04 1.22 1.30 2iubB1 LYS 133 H 0.14 0.16 0.19 -0.55 8.42 8.35 2iubB1 LYS 133 HA 0.09 0.02 0.42 -0.75 4.32 4.10 2iubB1 LYS 133 HB2 0.15 0.13 -0.04 -0.04 1.87 2.07 2iubB1 LYS 133 HB3 0.10 0.04 0.30 -0.04 1.79 2.18 2iubB1 LYS 133 HG2 0.06 -0.01 0.12 -0.04 1.46 1.59 2iubB1 LYS 133 HG3 0.10 -0.06 0.12 -0.04 1.46 1.57 2iubB1 LYS 133 HD2 0.09 0.01 0.03 -0.04 1.69 1.77 2iubB1 LYS 133 HD3 0.03 0.15 0.10 -0.04 1.68 1.92 2iubB1 LYS 133 HE2 0.02 -0.05 0.05 -0.04 2.99 2.96 2iubB1 LYS 133 HE3 0.05 -0.02 0.05 -0.04 2.99 3.04 2iubB1 ASN 134 H 0.12 0.29 0.24 -0.55 8.53 8.63 2iubB1 ASN 134 HA 0.07 0.05 0.88 -0.75 4.76 5.00 2iubB1 ASN 134 HB2 0.07 0.14 -0.12 -0.04 2.88 2.93 2iubB1 ASN 134 HB3 0.03 -0.12 -0.15 -0.04 2.79 2.51 2iubB1 ASN 134 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 2iubB1 ASN 134 HD22 0.05 0.24 -0.49 -0.04 7.74 7.49 2iubB1 CYS 135 H 0.13 0.60 -0.05 -0.55 8.50 8.63 2iubB1 CYS 135 HA 0.10 0.29 1.18 -0.75 4.58 5.40 2iubB1 CYS 135 HB2 0.22 0.21 0.20 -0.04 2.97 3.55 2iubB1 CYS 135 HB3 0.06 -0.08 -0.10 -0.04 2.97 2.81 2iubB1 VAL 136 H 0.08 0.65 0.40 -0.55 8.24 8.83 2iubB1 VAL 136 HA 0.03 0.30 0.85 -0.75 4.13 4.56 2iubB1 VAL 136 HB -0.06 -0.02 0.18 -0.04 2.12 2.18 2iubB1 VAL 136 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.58 2iubB1 VAL 136 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.77 2iubB1 LEU 137 H -0.03 0.55 0.16 -0.55 8.37 8.51 2iubB1 LEU 137 HA -0.19 0.17 0.85 -0.75 4.35 4.42 2iubB1 LEU 137 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.68 2iubB1 LEU 137 HB3 -0.42 -0.00 -0.03 -0.04 1.64 1.14 2iubB1 LEU 137 HG -0.36 -0.01 -0.04 -0.04 1.64 1.19 2iubB1 LEU 137 HD13 -0.57 0.01 -0.06 -0.04 0.93 0.28 2iubB1 LEU 137 HD23 -0.61 -0.01 -0.04 -0.04 0.89 0.19 2iubB1 MET 138 H -0.22 0.74 0.45 -0.55 8.47 8.88 2iubB1 MET 138 HA 0.04 0.38 0.99 -0.75 4.52 5.18 2iubB1 MET 138 HB2 0.02 -0.00 -0.10 -0.04 2.15 2.02 2iubB1 MET 138 HB3 0.14 -0.00 0.10 -0.04 2.03 2.22 2iubB1 MET 138 HG2 0.04 -0.09 -0.29 -0.04 2.63 2.25 2iubB1 MET 138 HG3 0.04 0.10 -0.03 -0.04 2.56 2.63 2iubB1 MET 138 HE3 0.29 -0.02 -0.14 -0.04 2.10 2.19 2iubB1 PHE 139 H 0.26 0.49 0.29 -0.55 8.34 8.83 2iubB1 PHE 139 HA 0.01 0.30 1.03 -0.75 4.62 5.20 2iubB1 PHE 139 HB2 0.06 -0.03 0.09 -0.04 3.15 3.22 2iubB1 PHE 139 HB3 0.03 0.02 -0.03 -0.04 3.06 3.03 2iubB1 PHE 139 HD2 0.02 0.04 -0.21 -0.04 7.28 7.09 2iubB1 PHE 139 HE2 -0.04 -0.01 -0.20 -0.04 7.38 7.08 2iubB1 PHE 139 HZ -0.13 0.01 -0.17 -0.04 7.32 6.98 2iubB1 GLN 140 H 0.10 0.55 0.33 -0.55 8.47 8.90 2iubB1 GLN 140 HA 0.11 0.40 1.10 -0.75 4.36 5.21 2iubB1 GLN 140 HB2 0.04 0.02 -0.05 -0.04 2.15 2.12 2iubB1 GLN 140 HB3 0.04 -0.04 -0.08 -0.04 2.02 1.91 2iubB1 GLN 140 HG2 0.14 0.11 -0.00 -0.04 2.40 2.60 2iubB1 GLN 140 HG3 0.13 -0.02 -0.36 -0.04 2.39 2.09 2iubB1 GLN 140 HE21 0.07 -0.09 -0.25 -0.04 6.97 6.66 2iubB1 GLN 140 HE22 0.04 0.10 -0.04 -0.04 7.69 7.75 2iubB1 GLU 141 H 0.04 0.28 0.25 -0.55 8.60 8.63 2iubB1 GLU 141 HA 0.10 -0.01 0.65 -0.75 4.29 4.28 2iubB1 GLU 141 HB2 -0.03 0.04 0.25 -0.04 2.09 2.31 2iubB1 GLU 141 HB3 0.29 -0.05 0.16 -0.04 1.99 2.34 2iubB1 GLU 141 HG2 0.34 0.02 0.07 -0.04 2.34 2.74 2iubB1 GLU 141 HG3 0.15 0.14 0.18 -0.04 2.34 2.77 2iubB1 LYS 142 H -0.06 0.27 0.09 -0.55 8.42 8.17 2iubB1 LYS 142 HA 0.01 0.03 0.71 -0.75 4.32 4.32 2iubB1 LYS 142 HB2 -0.09 0.05 0.06 -0.04 1.87 1.85 2iubB1 LYS 142 HB3 -0.14 -0.03 -0.10 -0.04 1.79 1.49 2iubB1 LYS 142 HG2 -0.81 -0.08 -0.01 -0.04 1.46 0.52 2iubB1 LYS 142 HG3 -0.26 0.10 -0.01 -0.04 1.46 1.24 2iubB1 LYS 142 HD2 -0.16 0.10 -0.04 -0.04 1.69 1.54 2iubB1 LYS 142 HD3 -0.50 -0.05 -0.02 -0.04 1.68 1.07 2iubB1 LYS 142 HE2 -0.29 0.01 -0.06 -0.04 2.99 2.61 2iubB1 LYS 142 HE3 -0.14 0.02 -0.05 -0.04 2.99 2.77 2iubB1 ILE 143 H -0.01 0.05 0.06 -0.55 8.25 7.80 2iubB1 ILE 143 HA -0.02 -0.00 0.33 -0.75 4.18 3.73 2iubB1 ILE 143 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 2iubB1 ILE 143 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.34 2iubB1 ILE 143 HG13 -0.02 0.04 -0.02 -0.04 1.21 1.16 2iubB1 ILE 143 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 2iubB1 ILE 143 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.77 2iubB1 GLY 144 H -0.02 0.02 0.04 -0.55 8.43 7.92 2iubB1 GLY 144 HA2 -0.02 -0.05 0.41 -0.51 4.01 3.83 2iubB1 GLY 144 HA3 -0.04 0.22 0.81 -0.51 4.01 4.50 2iubB1 ASP 145 H -0.02 0.18 0.19 -0.55 8.40 8.20 2iubB1 ASP 145 HA -0.09 0.28 0.63 -0.75 4.63 4.70 2iubB1 ASP 145 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.74 2iubB1 ASP 145 HB3 0.10 0.19 -0.22 -0.04 2.70 2.73 2iubB1 VAL 146 H -0.53 0.22 0.12 -0.55 8.24 7.50 2iubB1 VAL 146 HA -0.16 0.21 0.83 -0.75 4.13 4.26 2iubB1 VAL 146 HB -0.24 0.07 0.12 -0.04 2.12 2.04 2iubB1 VAL 146 HG13 -0.20 0.01 -0.03 -0.04 0.97 0.72 2iubB1 VAL 146 HG23 -0.74 0.00 -0.12 -0.04 0.95 0.05 2iubB1 PHE 147 H -0.11 0.06 -0.21 -0.55 8.34 7.52 2iubB1 PHE 147 HA 0.01 0.20 0.35 -0.75 4.62 4.42 2iubB1 PHE 147 HB2 0.26 0.02 -0.04 -0.04 3.15 3.35 2iubB1 PHE 147 HB3 0.18 0.03 0.06 -0.04 3.06 3.30 2iubB1 PHE 147 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 2iubB1 PHE 147 HE2 -0.02 0.19 -0.04 -0.04 7.38 7.46 2iubB1 PHE 147 HZ -0.01 0.06 -0.10 -0.04 7.32 7.23 2iubB1 ASP 148 H 0.06 0.14 -0.41 -0.55 8.40 7.64 2iubB1 ASP 148 HA 0.10 0.02 0.35 -0.75 4.63 4.34 2iubB1 ASP 148 HB2 0.02 0.07 0.04 -0.04 2.71 2.81 2iubB1 ASP 148 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 2iubB1 PRO 149 HA 0.03 0.04 0.45 -0.51 4.44 4.45 2iubB1 PRO 149 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 2iubB1 PRO 149 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2iubB1 PRO 149 HG2 0.01 0.09 0.00 -0.04 2.03 2.09 2iubB1 PRO 149 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 2iubB1 PRO 149 HD2 0.01 0.08 -0.08 -0.04 3.68 3.65 2iubB1 PRO 149 HD3 0.01 0.11 0.05 -0.04 3.65 3.79 2iubB1 VAL 150 H 0.09 0.36 -0.54 -0.55 8.24 7.60 2iubB1 VAL 150 HA -0.01 0.06 0.47 -0.75 4.13 3.90 2iubB1 VAL 150 HB 0.06 0.14 0.06 -0.04 2.12 2.34 2iubB1 VAL 150 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 2iubB1 VAL 150 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 2iubB1 ARG 151 H 0.18 0.36 0.01 -0.55 8.46 8.46 2iubB1 ARG 151 HA 0.13 0.05 0.45 -0.75 4.34 4.22 2iubB1 ARG 151 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 2iubB1 ARG 151 HB3 -0.06 -0.01 -0.00 -0.04 1.80 1.68 2iubB1 ARG 151 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 2iubB1 ARG 151 HG3 0.28 0.08 -0.06 -0.04 1.67 1.93 2iubB1 ARG 151 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2iubB1 ARG 151 HD3 -0.13 0.03 -0.06 -0.04 3.22 3.01 2iubB1 GLU 152 H -0.02 0.48 -0.10 -0.55 8.60 8.42 2iubB1 GLU 152 HA -0.30 -0.00 0.28 -0.75 4.29 3.52 2iubB1 GLU 152 HB2 0.04 0.09 -0.03 -0.04 2.09 2.15 2iubB1 GLU 152 HB3 0.15 -0.02 0.01 -0.04 1.99 2.09 2iubB1 GLU 152 HG2 0.02 0.22 0.08 -0.04 2.34 2.62 2iubB1 GLU 152 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.31 2iubB1 ARG 153 H -0.04 0.37 -0.41 -0.55 8.46 7.83 2iubB1 ARG 153 HA -0.03 -0.09 0.18 -0.75 4.34 3.64 2iubB1 ARG 153 HB2 -0.05 0.15 0.07 -0.04 1.90 2.03 2iubB1 ARG 153 HB3 -0.03 -0.04 -0.08 -0.04 1.80 1.61 2iubB1 ARG 153 HG2 0.01 -0.08 -0.04 -0.04 1.67 1.51 2iubB1 ARG 153 HG3 0.00 0.32 0.07 -0.04 1.67 2.02 2iubB1 ARG 153 HD2 0.02 -0.09 -0.16 -0.04 3.22 2.95 2iubB1 ARG 153 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 2iubB1 ILE 154 H -0.19 0.42 -0.33 -0.55 8.25 7.60 2iubB1 ILE 154 HA -0.36 0.05 0.48 -0.75 4.18 3.59 2iubB1 ILE 154 HB -0.26 0.02 0.11 -0.04 1.89 1.73 2iubB1 ILE 154 HG12 -0.81 -0.00 -0.15 -0.04 1.49 0.50 2iubB1 ILE 154 HG13 -0.25 -0.01 -0.10 -0.04 1.21 0.81 2iubB1 ILE 154 HG23 -0.51 -0.00 -0.22 -0.04 0.93 0.16 2iubB1 ILE 154 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 2iubB1 ARG 155 H -0.47 0.48 0.04 -0.55 8.46 7.95 2iubB1 ARG 155 HA -1.41 0.01 0.39 -0.75 4.34 2.58 2iubB1 ARG 155 HB2 -0.50 0.07 0.02 -0.04 1.90 1.45 2iubB1 ARG 155 HB3 -1.06 0.01 0.09 -0.04 1.80 0.79 2iubB1 ARG 155 HG2 -0.59 0.01 -0.09 -0.04 1.67 0.96 2iubB1 ARG 155 HG3 -0.13 -0.01 -0.01 -0.04 1.67 1.48 2iubB1 ARG 155 HD2 -0.56 -0.03 -0.11 -0.04 3.22 2.48 2iubB1 ARG 155 HD3 -0.21 -0.02 -0.06 -0.04 3.22 2.89 2iubB1 TYR 156 H -0.32 0.78 -0.09 -0.55 8.29 8.11 2iubB1 TYR 156 HA -0.05 0.15 0.64 -0.75 4.56 4.55 2iubB1 TYR 156 HB2 -0.04 -0.01 0.01 -0.04 3.06 2.98 2iubB1 TYR 156 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.00 2iubB1 TYR 156 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.03 2iubB1 TYR 156 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 2iubB1 ASN 157 H -0.15 0.35 -0.76 -0.55 8.53 7.43 2iubB1 ASN 157 HA -0.07 0.12 0.32 -0.75 4.76 4.37 2iubB1 ASN 157 HB2 0.01 0.06 -0.07 -0.04 2.88 2.83 2iubB1 ASN 157 HB3 0.03 -0.01 -0.18 -0.04 2.79 2.59 2iubB1 ASN 157 HD21 0.03 -0.04 0.04 -0.04 7.03 7.01 2iubB1 ASN 157 HD22 0.03 -0.04 0.03 -0.04 7.74 7.71 2iubB1 ARG 158 H -0.01 0.07 -0.29 -0.55 8.46 7.68 2iubB1 ARG 158 HA 0.02 0.16 0.73 -0.75 4.34 4.49 2iubB1 ARG 158 HB2 0.02 -0.09 -0.03 -0.04 1.90 1.76 2iubB1 ARG 158 HB3 0.03 -0.12 0.12 -0.04 1.80 1.78 2iubB1 ARG 158 HG2 0.05 0.15 -0.06 -0.04 1.67 1.78 2iubB1 ARG 158 HG3 0.08 -0.01 -0.19 -0.04 1.67 1.51 2iubB1 ARG 158 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 2iubB1 ARG 158 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2iubB1 GLY 159 H 0.02 0.09 0.13 -0.55 8.43 8.13 2iubB1 GLY 159 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 2iubB1 GLY 159 HA3 0.04 -0.06 0.36 -0.51 4.01 3.84 2iubB1 ILE 160 H 0.02 0.07 0.18 -0.55 8.25 7.97 2iubB1 ILE 160 HA -0.05 0.31 0.93 -0.75 4.18 4.62 2iubB1 ILE 160 HB -0.17 -0.01 0.13 -0.04 1.89 1.80 2iubB1 ILE 160 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 2iubB1 ILE 160 HG13 -0.39 0.02 -0.20 -0.04 1.21 0.60 2iubB1 ILE 160 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 2iubB1 ILE 160 HD13 -0.25 0.01 -0.05 -0.04 0.88 0.54 2iubB1 ILE 161 H -0.00 0.20 0.04 -0.55 8.25 7.94 2iubB1 ILE 161 HA -0.02 0.00 0.20 -0.75 4.18 3.61 2iubB1 ILE 161 HB 0.14 -0.07 0.02 -0.04 1.89 1.94 2iubB1 ILE 161 HG12 -0.18 0.08 -0.25 -0.04 1.49 1.09 2iubB1 ILE 161 HG13 0.23 -0.04 -0.08 -0.04 1.21 1.27 2iubB1 ILE 161 HG23 -0.10 0.06 -0.19 -0.04 0.93 0.66 2iubB1 ILE 161 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 2iubB1 ARG 162 H -0.04 0.15 -0.41 -0.55 8.46 7.60 2iubB1 ARG 162 HA 0.17 0.10 0.22 -0.75 4.34 4.08 2iubB1 ARG 162 HB2 0.00 -0.02 -0.06 -0.04 1.90 1.79 2iubB1 ARG 162 HB3 0.07 0.10 -0.13 -0.04 1.80 1.80 2iubB1 ARG 162 HG2 -0.15 -0.10 -0.06 -0.04 1.67 1.31 2iubB1 ARG 162 HG3 -0.05 0.05 0.01 -0.04 1.67 1.63 2iubB1 ARG 162 HD2 0.14 0.20 -0.10 -0.04 3.22 3.42 2iubB1 ARG 162 HD3 -0.16 -0.13 -0.10 -0.04 3.22 2.78 2iubB1 LYS 163 H -0.03 0.18 -0.26 -0.55 8.42 7.75 2iubB1 LYS 163 HA 0.02 0.02 0.54 -0.75 4.32 4.15 2iubB1 LYS 163 HB2 -0.08 0.09 0.12 -0.04 1.87 1.95 2iubB1 LYS 163 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 2iubB1 LYS 163 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.42 2iubB1 LYS 163 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2iubB1 LYS 163 HD2 -0.04 -0.01 0.09 -0.04 1.69 1.68 2iubB1 LYS 163 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2iubB1 LYS 163 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 2iubB1 LYS 163 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 2iubB1 LYS 164 H -0.09 0.25 -0.38 -0.55 8.42 7.65 2iubB1 LYS 164 HA -0.07 0.07 0.56 -0.75 4.32 4.12 2iubB1 LYS 164 HB2 -0.52 0.05 -0.02 -0.04 1.87 1.34 2iubB1 LYS 164 HB3 -0.24 -0.18 0.05 -0.04 1.79 1.38 2iubB1 LYS 164 HG2 -0.36 0.11 -0.08 -0.04 1.46 1.08 2iubB1 LYS 164 HG3 -1.02 -0.07 -0.10 -0.04 1.46 0.24 2iubB1 LYS 164 HD2 -0.14 0.01 -0.08 -0.04 1.69 1.44 2iubB1 LYS 164 HD3 -0.17 0.02 -0.11 -0.04 1.68 1.38 2iubB1 LYS 164 HE2 -0.15 0.02 -0.05 -0.04 2.99 2.77 2iubB1 LYS 164 HE3 -0.37 -0.04 -0.07 -0.04 2.99 2.47 2iubB1 ARG 165 H 0.03 -0.01 0.13 -0.55 8.46 8.05 2iubB1 ARG 165 HA 0.03 0.33 0.57 -0.75 4.34 4.52 2iubB1 ARG 165 HB2 0.05 -0.03 0.18 -0.04 1.90 2.07 2iubB1 ARG 165 HB3 0.06 -0.22 0.25 -0.04 1.80 1.85 2iubB1 ARG 165 HG2 0.03 0.04 0.12 -0.04 1.67 1.82 2iubB1 ARG 165 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 2iubB1 ARG 165 HD2 0.04 -0.06 0.07 -0.04 3.22 3.22 2iubB1 ARG 165 HD3 0.02 0.07 0.06 -0.04 3.22 3.33 2iubB1 ALA 166 H 0.06 0.23 0.19 -0.55 8.40 8.33 2iubB1 ALA 166 HA 0.07 0.14 0.25 -0.75 4.34 4.05 2iubB1 ALA 166 HB3 0.06 0.07 0.01 -0.04 1.41 1.51 2iubB1 ASP 167 H 0.12 0.10 -0.07 -0.55 8.40 8.01 2iubB1 ASP 167 HA 0.17 0.11 0.46 -0.75 4.63 4.62 2iubB1 ASP 167 HB2 0.24 0.03 0.10 -0.04 2.71 3.04 2iubB1 ASP 167 HB3 0.15 0.22 0.20 -0.04 2.70 3.23 2iubB1 TYR 168 H 0.23 0.16 -0.36 -0.55 8.29 7.77 2iubB1 TYR 168 HA -0.00 0.03 0.45 -0.75 4.56 4.28 2iubB1 TYR 168 HB2 -0.04 -0.09 0.01 -0.04 3.06 2.90 2iubB1 TYR 168 HB3 0.01 0.30 -0.09 -0.04 2.98 3.16 2iubB1 TYR 168 HD2 -0.23 0.06 -0.16 -0.04 7.15 6.79 2iubB1 TYR 168 HE2 -0.91 -0.02 -0.07 -0.04 6.85 5.81 2iubB1 LEU 169 H 0.16 0.32 -0.37 -0.55 8.37 7.93 2iubB1 LEU 169 HA -0.02 0.03 0.40 -0.75 4.35 4.00 2iubB1 LEU 169 HB2 0.23 0.08 -0.00 -0.04 1.64 1.90 2iubB1 LEU 169 HB3 0.07 0.20 0.17 -0.04 1.64 2.04 2iubB1 LEU 169 HG -0.24 -0.03 -0.27 -0.04 1.64 1.05 2iubB1 LEU 169 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.47 2iubB1 LEU 169 HD23 0.16 0.00 -0.14 -0.04 0.89 0.88 2iubB1 LEU 170 H 0.04 0.54 -0.05 -0.55 8.37 8.35 2iubB1 LEU 170 HA -0.10 0.01 0.37 -0.75 4.35 3.88 2iubB1 LEU 170 HB2 0.09 0.03 0.09 -0.04 1.64 1.81 2iubB1 LEU 170 HB3 0.23 0.14 0.18 -0.04 1.64 2.15 2iubB1 LEU 170 HG 0.22 -0.03 -0.23 -0.04 1.64 1.56 2iubB1 LEU 170 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2iubB1 LEU 170 HD23 0.17 0.00 -0.05 -0.04 0.89 0.98 2iubB1 TYR 171 H 0.07 0.64 -0.09 -0.55 8.29 8.35 2iubB1 TYR 171 HA -0.48 -0.02 0.28 -0.75 4.56 3.58 2iubB1 TYR 171 HB2 -1.35 -0.03 0.05 -0.04 3.06 1.70 2iubB1 TYR 171 HB3 -0.62 0.10 0.16 -0.04 2.98 2.58 2iubB1 TYR 171 HD2 -1.02 0.07 -0.10 -0.04 7.15 6.06 2iubB1 TYR 171 HE2 -0.26 0.04 -0.08 -0.04 6.85 6.50 2iubB1 SER 172 H -0.34 0.57 -0.41 -0.55 8.46 7.73 2iubB1 SER 172 HA -0.80 -0.06 0.23 -0.75 4.49 3.10 2iubB1 SER 172 HB2 -0.26 0.15 0.19 -0.04 3.95 3.99 2iubB1 SER 172 HB3 -0.24 -0.09 -0.00 -0.04 3.93 3.55 2iubB1 LEU 173 H -0.33 0.68 -0.16 -0.55 8.37 8.01 2iubB1 LEU 173 HA -0.16 -0.03 0.45 -0.75 4.35 3.85 2iubB1 LEU 173 HB2 -0.35 0.08 0.11 -0.04 1.64 1.45 2iubB1 LEU 173 HB3 -0.58 -0.08 -0.02 -0.04 1.64 0.92 2iubB1 LEU 173 HG -0.67 0.19 -0.02 -0.04 1.64 1.10 2iubB1 LEU 173 HD13 -1.06 -0.02 -0.13 -0.04 0.93 -0.32 2iubB1 LEU 173 HD23 -1.30 -0.03 -0.08 -0.04 0.89 -0.56 2iubB1 ILE 174 H -0.13 0.68 -0.01 -0.55 8.25 8.25 2iubB1 ILE 174 HA 0.06 -0.00 0.43 -0.75 4.18 3.91 2iubB1 ILE 174 HB -0.01 0.12 0.10 -0.04 1.89 2.06 2iubB1 ILE 174 HG12 0.07 -0.02 -0.04 -0.04 1.49 1.46 2iubB1 ILE 174 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 2iubB1 ILE 174 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.86 2iubB1 ILE 174 HD13 0.24 -0.02 -0.14 -0.04 0.88 0.92 2iubB1 ASP 175 H -0.39 0.85 -0.14 -0.55 8.40 8.18 2iubB1 ASP 175 HA -0.06 -0.03 0.38 -0.75 4.63 4.16 2iubB1 ASP 175 HB2 -0.73 -0.01 0.02 -0.04 2.71 1.96 2iubB1 ASP 175 HB3 -0.61 0.12 0.06 -0.04 2.70 2.23 2iubB1 ALA 176 H -0.10 0.50 -0.25 -0.55 8.40 8.00 2iubB1 ALA 176 HA -0.04 0.00 0.43 -0.75 4.34 3.97 2iubB1 ALA 176 HB3 0.04 0.06 0.08 -0.04 1.41 1.55 2iubB1 LEU 177 H 0.05 0.46 -0.21 -0.55 8.37 8.13 2iubB1 LEU 177 HA -0.14 -0.03 0.37 -0.75 4.35 3.79 2iubB1 LEU 177 HB2 0.17 0.07 0.10 -0.04 1.64 1.94 2iubB1 LEU 177 HB3 0.11 0.10 0.13 -0.04 1.64 1.94 2iubB1 LEU 177 HG -0.06 -0.10 0.06 -0.04 1.64 1.50 2iubB1 LEU 177 HD13 0.21 -0.01 -0.12 -0.04 0.93 0.97 2iubB1 LEU 177 HD23 0.22 0.10 -0.11 -0.04 0.89 1.05 2iubB1 VAL 178 H 0.06 0.62 -0.02 -0.55 8.24 8.36 2iubB1 VAL 178 HA 0.27 0.04 0.46 -0.75 4.13 4.15 2iubB1 VAL 178 HB 0.07 0.07 0.14 -0.04 2.12 2.36 2iubB1 VAL 178 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2iubB1 VAL 178 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 2iubB1 ASP 179 H 0.04 0.52 -0.20 -0.55 8.40 8.22 2iubB1 ASP 179 HA 0.13 -0.02 0.37 -0.75 4.63 4.36 2iubB1 ASP 179 HB2 0.02 0.23 0.17 -0.04 2.71 3.09 2iubB1 ASP 179 HB3 0.07 -0.09 -0.01 -0.04 2.70 2.63 2iubB1 ASP 180 H -0.01 0.38 -0.43 -0.55 8.40 7.79 2iubB1 ASP 180 HA -0.01 -0.00 0.52 -0.75 4.63 4.38 2iubB1 ASP 180 HB2 -0.12 0.07 0.17 -0.04 2.71 2.78 2iubB1 ASP 180 HB3 -0.19 0.20 0.13 -0.04 2.70 2.80 2iubB1 TYR 181 H 0.08 0.58 -0.19 -0.55 8.29 8.21 2iubB1 TYR 181 HA -0.03 -0.02 0.51 -0.75 4.56 4.27 2iubB1 TYR 181 HB2 -0.31 0.27 0.15 -0.04 3.06 3.13 2iubB1 TYR 181 HB3 -0.18 -0.07 0.06 -0.04 2.98 2.75 2iubB1 TYR 181 HD2 -0.05 0.06 0.17 -0.04 7.15 7.29 2iubB1 TYR 181 HE2 0.20 0.01 -0.02 -0.04 6.85 6.99 2iubB1 PHE 182 H -0.01 0.44 -0.38 -0.55 8.34 7.83 2iubB1 PHE 182 HA 0.04 0.06 0.62 -0.75 4.62 4.59 2iubB1 PHE 182 HB2 -0.01 0.25 0.19 -0.04 3.15 3.54 2iubB1 PHE 182 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 2iubB1 PHE 182 HD2 -0.04 0.02 0.07 -0.04 7.28 7.29 2iubB1 PHE 182 HE2 -0.23 -0.02 -0.04 -0.04 7.38 7.06 2iubB1 PHE 182 HZ 0.01 -0.02 0.04 -0.04 7.32 7.31 2iubB1 VAL 183 H 0.12 0.28 -0.05 -0.55 8.24 8.04 2iubB1 VAL 183 HA 0.07 0.02 0.46 -0.75 4.13 3.93 2iubB1 VAL 183 HB 0.02 0.21 0.25 -0.04 2.12 2.55 2iubB1 VAL 183 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 2iubB1 VAL 183 HG23 0.04 0.00 0.11 -0.04 0.95 1.05 2iubB1 LEU 184 H 0.02 0.45 -0.13 -0.55 8.37 8.16 2iubB1 LEU 184 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 2iubB1 LEU 184 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 2iubB1 LEU 184 HB3 -0.02 0.08 0.14 -0.04 1.64 1.79 2iubB1 LEU 184 HG -0.07 0.01 -0.37 -0.04 1.64 1.18 2iubB1 LEU 184 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2iubB1 LEU 184 HD23 -0.13 0.00 -0.06 -0.04 0.89 0.65 2iubB1 LEU 185 H 0.09 0.60 -0.21 -0.55 8.37 8.30 2iubB1 LEU 185 HA 0.14 -0.00 0.51 -0.75 4.35 4.24 2iubB1 LEU 185 HB2 0.19 0.09 0.19 -0.04 1.64 2.08 2iubB1 LEU 185 HB3 0.22 -0.06 0.02 -0.04 1.64 1.78 2iubB1 LEU 185 HG 0.07 0.26 0.13 -0.04 1.64 2.06 2iubB1 LEU 185 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 2iubB1 LEU 185 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.89 2iubB1 GLU 186 H 0.11 0.61 -0.13 -0.55 8.60 8.64 2iubB1 GLU 186 HA 0.08 -0.00 0.48 -0.75 4.29 4.09 2iubB1 GLU 186 HB2 0.06 0.18 0.22 -0.04 2.09 2.51 2iubB1 GLU 186 HB3 0.04 -0.07 0.04 -0.04 1.99 1.96 2iubB1 GLU 186 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 2iubB1 GLU 186 HG3 0.10 0.27 0.10 -0.04 2.34 2.77 2iubB1 LYS 187 H 0.03 0.52 -0.09 -0.55 8.42 8.33 2iubB1 LYS 187 HA 0.03 -0.00 0.41 -0.75 4.32 4.01 2iubB1 LYS 187 HB2 0.01 0.19 0.10 -0.04 1.87 2.13 2iubB1 LYS 187 HB3 0.16 -0.08 -0.01 -0.04 1.79 1.82 2iubB1 LYS 187 HG2 0.08 -0.06 0.03 -0.04 1.46 1.47 2iubB1 LYS 187 HG3 0.06 0.17 0.05 -0.04 1.46 1.70 2iubB1 LYS 187 HD2 0.10 -0.03 -0.04 -0.04 1.69 1.68 2iubB1 LYS 187 HD3 0.23 0.00 -0.00 -0.04 1.68 1.87 2iubB1 LYS 187 HE2 0.07 -0.05 0.02 -0.04 2.99 2.99 2iubB1 LYS 187 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.98 2iubB1 ILE 188 H -0.10 0.44 -0.27 -0.55 8.25 7.77 2iubB1 ILE 188 HA -0.31 0.01 0.53 -0.75 4.18 3.66 2iubB1 ILE 188 HB -0.11 0.13 0.15 -0.04 1.89 2.02 2iubB1 ILE 188 HG12 -0.44 -0.03 -0.02 -0.04 1.49 0.96 2iubB1 ILE 188 HG13 -0.68 -0.04 -0.08 -0.04 1.21 0.37 2iubB1 ILE 188 HG23 -0.38 -0.01 -0.13 -0.04 0.93 0.37 2iubB1 ILE 188 HD13 -0.23 0.02 -0.10 -0.04 0.88 0.53 2iubB1 ASP 189 H -0.11 0.56 -0.11 -0.55 8.40 8.19 2iubB1 ASP 189 HA -0.52 0.00 0.45 -0.75 4.63 3.80 2iubB1 ASP 189 HB2 0.07 0.08 0.14 -0.04 2.71 2.95 2iubB1 ASP 189 HB3 -0.02 0.13 0.13 -0.04 2.70 2.90 2iubB1 ASP 190 H -0.07 0.41 -0.35 -0.55 8.40 7.84 2iubB1 ASP 190 HA -0.04 0.03 0.45 -0.75 4.63 4.31 2iubB1 ASP 190 HB2 0.00 0.21 0.15 -0.04 2.71 3.04 2iubB1 ASP 190 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 2iubB1 GLU 191 H -0.08 0.39 -0.11 -0.55 8.60 8.26 2iubB1 GLU 191 HA -0.03 -0.00 0.47 -0.75 4.29 3.97 2iubB1 GLU 191 HB2 -0.11 0.14 0.14 -0.04 2.09 2.22 2iubB1 GLU 191 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.87 2iubB1 GLU 191 HG2 0.12 0.09 0.08 -0.04 2.34 2.59 2iubB1 GLU 191 HG3 0.20 0.02 -0.00 -0.04 2.34 2.51 2iubB1 ILE 192 H -0.20 0.50 -0.21 -0.55 8.25 7.79 2iubB1 ILE 192 HA -0.13 0.00 0.37 -0.75 4.18 3.67 2iubB1 ILE 192 HB -0.28 0.16 0.17 -0.04 1.89 1.89 2iubB1 ILE 192 HG12 -0.21 -0.05 0.01 -0.04 1.49 1.20 2iubB1 ILE 192 HG13 -0.35 0.15 0.06 -0.04 1.21 1.03 2iubB1 ILE 192 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 2iubB1 ILE 192 HD13 -0.67 -0.01 -0.01 -0.04 0.88 0.15 2iubB1 ASP 193 H -0.10 0.56 -0.10 -0.55 8.40 8.21 2iubB1 ASP 193 HA -0.04 0.01 0.41 -0.75 4.63 4.26 2iubB1 ASP 193 HB2 -0.04 0.10 0.18 -0.04 2.71 2.91 2iubB1 ASP 193 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.59 2iubB1 VAL 194 H -0.04 0.60 -0.11 -0.55 8.24 8.13 2iubB1 VAL 194 HA -0.01 0.02 0.52 -0.75 4.13 3.91 2iubB1 VAL 194 HB -0.03 0.10 0.20 -0.04 2.12 2.35 2iubB1 VAL 194 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.80 2iubB1 VAL 194 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2iubB1 LEU 195 H -0.06 0.67 -0.13 -0.55 8.37 8.30 2iubB1 LEU 195 HA -0.04 -0.04 0.39 -0.75 4.35 3.91 2iubB1 LEU 195 HB2 -0.08 0.30 0.16 -0.04 1.64 1.98 2iubB1 LEU 195 HB3 -0.05 0.03 0.02 -0.04 1.64 1.59 2iubB1 LEU 195 HG -0.05 -0.05 0.01 -0.04 1.64 1.50 2iubB1 LEU 195 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.73 2iubB1 LEU 195 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.61 2iubB1 GLU 196 H -0.03 0.60 -0.14 -0.55 8.60 8.48 2iubB1 GLU 196 HA 0.00 0.01 0.51 -0.75 4.29 4.06 2iubB1 GLU 196 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 2iubB1 GLU 196 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.98 2iubB1 GLU 196 HG2 -0.03 0.27 0.11 -0.04 2.34 2.65 2iubB1 GLU 196 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 2iubB1 GLU 197 H -0.01 0.28 -0.79 -0.55 8.60 7.53 2iubB1 GLU 197 HA 0.00 0.13 0.72 -0.75 4.29 4.38 2iubB1 GLU 197 HB2 -0.00 0.36 0.28 -0.04 2.09 2.69 2iubB1 GLU 197 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 2iubB1 GLU 197 HG2 -0.01 0.25 0.07 -0.04 2.34 2.61 2iubB1 GLU 197 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 2iubB1 GLU 198 H 0.00 0.42 0.13 -0.55 8.60 8.61 2iubB1 GLU 198 HA 0.02 -0.09 0.26 -0.75 4.29 3.73 2iubB1 GLU 198 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 2iubB1 GLU 198 HB3 0.03 -0.01 0.08 -0.04 1.99 2.06 2iubB1 GLU 198 HG2 -0.01 0.22 0.15 -0.04 2.34 2.66 2iubB1 GLU 198 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2iubB1 VAL 199 H 0.04 0.33 -0.56 -0.55 8.24 7.51 2iubB1 VAL 199 HA 0.23 -0.01 0.38 -0.75 4.13 3.98 2iubB1 VAL 199 HB 0.05 0.04 0.09 -0.04 2.12 2.26 2iubB1 VAL 199 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.81 2iubB1 VAL 199 HG23 0.08 -0.01 0.00 -0.04 0.95 0.98 2iubB1 LEU 200 H 0.02 0.27 -0.16 -0.55 8.37 7.96 2iubB1 LEU 200 HA -0.02 0.14 0.67 -0.75 4.35 4.38 2iubB1 LEU 200 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 2iubB1 LEU 200 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 2iubB1 LEU 200 HG 0.01 0.09 0.09 -0.04 1.64 1.78 2iubB1 LEU 200 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2iubB1 LEU 200 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 2iubB1 GLU 201 H 0.01 0.09 -0.63 -0.55 8.60 7.53 2iubB1 GLU 201 HA -0.01 0.15 0.82 -0.75 4.29 4.50 2iubB1 GLU 201 HB2 0.00 0.11 -0.14 -0.04 2.09 2.01 2iubB1 GLU 201 HB3 0.00 -0.07 -0.11 -0.04 1.99 1.78 2iubB1 GLU 201 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 2iubB1 GLU 201 HG3 -0.01 0.31 -0.18 -0.04 2.34 2.42 2iubB1 ARG 202 H 0.02 0.08 0.04 -0.55 8.46 8.05 2iubB1 ARG 202 HA 0.01 0.23 0.90 -0.75 4.34 4.73 2iubB1 ARG 202 HB2 0.01 -0.00 0.01 -0.04 1.90 1.88 2iubB1 ARG 202 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 2iubB1 ARG 202 HG2 0.02 -0.10 0.09 -0.04 1.67 1.64 2iubB1 ARG 202 HG3 0.03 0.06 0.07 -0.04 1.67 1.79 2iubB1 ARG 202 HD2 0.01 -0.05 0.02 -0.04 3.22 3.17 2iubB1 ARG 202 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2iubB1 PRO 203 HA 0.20 -0.01 0.37 -0.51 4.44 4.49 2iubB1 PRO 203 HB2 -0.08 -0.03 0.05 -0.04 2.28 2.18 2iubB1 PRO 203 HB3 -0.32 -0.01 0.05 -0.04 2.02 1.70 2iubB1 PRO 203 HG2 -0.11 0.04 -0.08 -0.04 2.03 1.84 2iubB1 PRO 203 HG3 -0.11 0.25 -0.01 -0.04 2.03 2.11 2iubB1 PRO 203 HD2 -0.02 0.13 -0.13 -0.04 3.68 3.62 2iubB1 PRO 203 HD3 -0.01 -0.15 -0.95 -0.04 3.65 2.50 2iubB1 GLU 204 H 0.41 0.19 0.27 -0.55 8.60 8.93 2iubB1 GLU 204 HA 0.08 0.16 0.84 -0.75 4.29 4.62 2iubB1 GLU 204 HB2 0.06 0.49 -0.26 -0.04 2.09 2.34 2iubB1 GLU 204 HB3 0.06 -0.28 0.01 -0.04 1.99 1.74 2iubB1 GLU 204 HG2 0.03 -0.32 0.14 -0.04 2.34 2.14 2iubB1 GLU 204 HG3 0.04 0.10 0.15 -0.04 2.34 2.58 2iubB1 LYS 205 H 0.04 0.21 0.20 -0.55 8.42 8.32 2iubB1 LYS 205 HA 0.01 0.14 0.58 -0.75 4.32 4.30 2iubB1 LYS 205 HB2 0.02 0.06 0.16 -0.04 1.87 2.07 2iubB1 LYS 205 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 2iubB1 LYS 205 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 2iubB1 LYS 205 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 2iubB1 LYS 205 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2iubB1 LYS 205 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 2iubB1 LYS 205 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2iubB1 LYS 205 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 2iubB1 GLU 206 H 0.01 0.13 0.04 -0.55 8.60 8.23 2iubB1 GLU 206 HA -0.01 0.13 0.66 -0.75 4.29 4.32 2iubB1 GLU 206 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2iubB1 GLU 206 HB3 0.01 0.03 0.10 -0.04 1.99 2.08 2iubB1 GLU 206 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 2iubB1 GLU 206 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 2iubB1 THR 207 H -0.00 0.07 -0.33 -0.55 8.28 7.47 2iubB1 THR 207 HA -0.04 0.07 0.54 -0.75 4.39 4.21 2iubB1 THR 207 HB 0.05 0.02 0.09 -0.04 4.32 4.44 2iubB1 THR 207 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.99 2iubB1 VAL 208 H -0.20 0.31 -0.17 -0.55 8.24 7.63 2iubB1 VAL 208 HA -0.26 0.05 0.49 -0.75 4.13 3.66 2iubB1 VAL 208 HB -0.20 0.14 0.15 -0.04 2.12 2.16 2iubB1 VAL 208 HG13 -0.15 -0.00 -0.10 -0.04 0.97 0.68 2iubB1 VAL 208 HG23 -0.73 0.01 0.07 -0.04 0.95 0.27 2iubB1 GLN 209 H -0.07 0.23 -0.23 -0.55 8.47 7.85 2iubB1 GLN 209 HA -0.01 0.04 0.51 -0.75 4.36 4.15 2iubB1 GLN 209 HB2 -0.02 0.05 0.23 -0.04 2.15 2.38 2iubB1 GLN 209 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2iubB1 GLN 209 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 2iubB1 GLN 209 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 2iubB1 GLN 209 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2iubB1 GLN 209 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2iubB1 ARG 210 H -0.04 0.45 -0.12 -0.55 8.46 8.20 2iubB1 ARG 210 HA -0.03 0.02 0.30 -0.75 4.34 3.88 2iubB1 ARG 210 HB2 -0.10 0.12 0.15 -0.04 1.90 2.03 2iubB1 ARG 210 HB3 -0.20 -0.03 0.03 -0.04 1.80 1.56 2iubB1 ARG 210 HG2 -0.11 -0.03 0.04 -0.04 1.67 1.53 2iubB1 ARG 210 HG3 -0.02 0.06 0.09 -0.04 1.67 1.76 2iubB1 ARG 210 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2iubB1 ARG 210 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 2iubB1 THR 211 H -0.06 0.35 -0.31 -0.55 8.28 7.71 2iubB1 THR 211 HA -0.06 0.03 0.38 -0.75 4.39 3.99 2iubB1 THR 211 HB -0.06 0.09 0.18 -0.04 4.32 4.48 2iubB1 THR 211 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 2iubB1 HIS 212 H 0.06 0.51 0.01 -0.55 8.41 8.45 2iubB1 HIS 212 HA -0.04 -0.00 0.47 -0.75 4.63 4.30 2iubB1 HIS 212 HB2 -0.05 0.04 0.18 -0.04 3.26 3.40 2iubB1 HIS 212 HB3 -0.04 0.13 0.19 -0.04 3.20 3.45 2iubB1 HIS 212 HD2 -0.02 0.02 -0.06 -0.04 6.97 6.87 2iubB1 HIS 212 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2iubB1 GLN 213 H 0.05 0.60 -0.14 -0.55 8.47 8.42 2iubB1 GLN 213 HA -0.03 -0.03 0.35 -0.75 4.36 3.90 2iubB1 GLN 213 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 2iubB1 GLN 213 HB3 0.04 0.05 -0.05 -0.04 2.02 2.02 2iubB1 GLN 213 HG2 0.06 -0.02 0.02 -0.04 2.40 2.42 2iubB1 GLN 213 HG3 0.07 -0.02 -0.00 -0.04 2.39 2.40 2iubB1 GLN 213 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 2iubB1 GLN 213 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 2iubB1 LEU 214 H -0.05 0.53 -0.29 -0.55 8.37 8.02 2iubB1 LEU 214 HA -0.03 0.02 0.49 -0.75 4.35 4.08 2iubB1 LEU 214 HB2 -0.07 0.01 0.08 -0.04 1.64 1.63 2iubB1 LEU 214 HB3 -0.07 0.14 0.16 -0.04 1.64 1.83 2iubB1 LEU 214 HG -0.10 -0.03 -0.19 -0.04 1.64 1.28 2iubB1 LEU 214 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.76 2iubB1 LEU 214 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 2iubB1 LYS 215 H -0.09 0.62 0.02 -0.55 8.42 8.41 2iubB1 LYS 215 HA -0.08 -0.01 0.45 -0.75 4.32 3.93 2iubB1 LYS 215 HB2 -0.07 0.08 0.14 -0.04 1.87 1.97 2iubB1 LYS 215 HB3 -0.19 0.06 0.20 -0.04 1.79 1.81 2iubB1 LYS 215 HG2 -0.08 -0.06 -0.02 -0.04 1.46 1.26 2iubB1 LYS 215 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.38 2iubB1 LYS 215 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2iubB1 LYS 215 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 2iubB1 LYS 215 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2iubB1 LYS 215 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2iubB1 ARG 216 H -0.23 0.78 -0.00 -0.55 8.46 8.45 2iubB1 ARG 216 HA -0.14 -0.03 0.35 -0.75 4.34 3.76 2iubB1 ARG 216 HB2 -0.14 0.16 0.13 -0.04 1.90 2.01 2iubB1 ARG 216 HB3 -0.08 -0.03 -0.01 -0.04 1.80 1.64 2iubB1 ARG 216 HG2 -0.20 -0.05 0.04 -0.04 1.67 1.42 2iubB1 ARG 216 HG3 -0.64 0.07 0.02 -0.04 1.67 1.08 2iubB1 ARG 216 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2iubB1 ARG 216 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.06 2iubB1 ASN 217 H -0.06 0.44 -0.29 -0.55 8.53 8.08 2iubB1 ASN 217 HA -0.02 0.01 0.41 -0.75 4.76 4.40 2iubB1 ASN 217 HB2 -0.03 0.11 0.19 -0.04 2.88 3.11 2iubB1 ASN 217 HB3 -0.04 -0.08 -0.00 -0.04 2.79 2.63 2iubB1 ASN 217 HD21 0.19 0.09 -0.04 -0.04 7.03 7.23 2iubB1 ASN 217 HD22 0.23 -0.07 -0.13 -0.04 7.74 7.72 2iubB1 LEU 218 H -0.08 0.60 -0.18 -0.55 8.37 8.17 2iubB1 LEU 218 HA -0.07 -0.02 0.44 -0.75 4.35 3.94 2iubB1 LEU 218 HB2 -0.06 0.25 0.26 -0.04 1.64 2.04 2iubB1 LEU 218 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2iubB1 LEU 218 HG 0.04 -0.04 -0.00 -0.04 1.64 1.59 2iubB1 LEU 218 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2iubB1 LEU 218 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 2iubB1 VAL 219 H -0.08 0.59 -0.05 -0.55 8.24 8.15 2iubB1 VAL 219 HA -0.11 -0.01 0.41 -0.75 4.13 3.67 2iubB1 VAL 219 HB -0.07 0.15 0.15 -0.04 2.12 2.31 2iubB1 VAL 219 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.77 2iubB1 VAL 219 HG23 -0.08 0.05 0.00 -0.04 0.95 0.88 2iubB1 GLU 220 H -0.05 0.55 -0.10 -0.55 8.60 8.46 2iubB1 GLU 220 HA 0.01 0.01 0.43 -0.75 4.29 3.99 2iubB1 GLU 220 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2iubB1 GLU 220 HB3 -0.01 0.16 0.10 -0.04 1.99 2.20 2iubB1 GLU 220 HG2 0.16 -0.04 -0.15 -0.04 2.34 2.27 2iubB1 GLU 220 HG3 0.10 -0.03 0.04 -0.04 2.34 2.41 2iubB1 LEU 221 H -0.10 0.39 -0.41 -0.55 8.37 7.70 2iubB1 LEU 221 HA -0.26 0.01 0.41 -0.75 4.35 3.75 2iubB1 LEU 221 HB2 -0.18 0.22 0.18 -0.04 1.64 1.82 2iubB1 LEU 221 HB3 -0.12 0.08 0.13 -0.04 1.64 1.70 2iubB1 LEU 221 HG -0.13 -0.06 -0.03 -0.04 1.64 1.38 2iubB1 LEU 221 HD13 -0.67 -0.01 -0.01 -0.04 0.93 0.20 2iubB1 LEU 221 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.67 2iubB1 ARG 222 H -0.11 0.63 -0.02 -0.55 8.46 8.40 2iubB1 ARG 222 HA -0.16 -0.04 0.46 -0.75 4.34 3.85 2iubB1 ARG 222 HB2 -0.28 -0.04 0.09 -0.04 1.90 1.63 2iubB1 ARG 222 HB3 -0.19 0.16 0.23 -0.04 1.80 1.96 2iubB1 ARG 222 HG2 -0.39 -0.00 -0.02 -0.04 1.67 1.22 2iubB1 ARG 222 HG3 -0.35 0.04 -0.42 -0.04 1.67 0.90 2iubB1 ARG 222 HD2 -1.57 -0.04 -0.03 -0.04 3.22 1.54 2iubB1 ARG 222 HD3 -0.83 -0.04 0.05 -0.04 3.22 2.36 2iubB1 LYS 223 H -0.06 0.55 -0.19 -0.55 8.42 8.17 2iubB1 LYS 223 HA 0.00 -0.01 0.36 -0.75 4.32 3.91 2iubB1 LYS 223 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 2iubB1 LYS 223 HB3 0.06 0.18 0.04 -0.04 1.79 2.03 2iubB1 LYS 223 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.43 2iubB1 LYS 223 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.44 2iubB1 LYS 223 HD2 0.04 -0.03 0.03 -0.04 1.69 1.70 2iubB1 LYS 223 HD3 0.04 -0.01 0.12 -0.04 1.68 1.79 2iubB1 LYS 223 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 2iubB1 LYS 223 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2iubB1 THR 224 H 0.08 0.26 -0.57 -0.55 8.28 7.50 2iubB1 THR 224 HA 0.14 0.13 0.63 -0.75 4.39 4.53 2iubB1 THR 224 HB 0.30 0.14 0.12 -0.04 4.32 4.84 2iubB1 THR 224 HG23 0.32 -0.03 -0.06 -0.04 1.22 1.40 2iubB1 ILE 225 H 0.06 0.37 0.06 -0.55 8.25 8.19 2iubB1 ILE 225 HA -0.05 0.02 0.39 -0.75 4.18 3.78 2iubB1 ILE 225 HB 0.00 0.05 0.18 -0.04 1.89 2.09 2iubB1 ILE 225 HG12 -0.30 -0.06 0.02 -0.04 1.49 1.11 2iubB1 ILE 225 HG13 -0.06 -0.03 0.03 -0.04 1.21 1.11 2iubB1 ILE 225 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2iubB1 ILE 225 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 2iubB1 TRP 226 H 0.26 0.58 0.01 -0.55 7.97 8.27 2iubB1 TRP 226 HA -0.02 -0.01 0.45 -0.75 4.62 4.28 2iubB1 TRP 226 HB2 -0.01 0.22 0.13 -0.04 3.23 3.53 2iubB1 TRP 226 HB3 -0.00 -0.01 0.00 -0.04 3.23 3.19 2iubB1 TRP 226 HD1 -0.04 -0.07 -0.04 -0.04 7.22 7.03 2iubB1 TRP 226 HE1 -0.04 -0.01 -0.02 -0.04 10.20 10.10 2iubB1 TRP 226 HE3 0.00 0.03 -0.02 -0.04 7.59 7.56 2iubB1 TRP 226 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2iubB1 TRP 226 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 2iubB1 TRP 226 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 2iubB1 PRO 227 HA 0.06 0.01 0.58 -0.51 4.44 4.58 2iubB1 PRO 227 HB2 0.05 0.12 -0.01 -0.04 2.28 2.40 2iubB1 PRO 227 HB3 0.07 -0.00 0.15 -0.04 2.02 2.19 2iubB1 PRO 227 HG2 0.10 0.12 0.17 -0.04 2.03 2.37 2iubB1 PRO 227 HG3 0.10 0.07 0.19 -0.04 2.03 2.35 2iubB1 PRO 227 HD2 0.18 -0.02 -0.44 -0.04 3.68 3.36 2iubB1 PRO 227 HD3 0.21 0.07 0.06 -0.04 3.65 3.96 2iubB1 LEU 228 H 0.07 0.48 -0.33 -0.55 8.37 8.04 2iubB1 LEU 228 HA 0.02 -0.02 0.52 -0.75 4.35 4.11 2iubB1 LEU 228 HB2 -0.00 0.26 0.23 -0.04 1.64 2.08 2iubB1 LEU 228 HB3 -0.05 0.24 0.26 -0.04 1.64 2.05 2iubB1 LEU 228 HG -0.02 -0.10 0.02 -0.04 1.64 1.49 2iubB1 LEU 228 HD13 0.04 -0.00 0.09 -0.04 0.93 1.01 2iubB1 LEU 228 HD23 -0.35 -0.02 0.00 -0.04 0.89 0.49 2iubB1 ARG 229 H 0.03 0.68 0.04 -0.55 8.46 8.66 2iubB1 ARG 229 HA 0.08 -0.03 0.50 -0.75 4.34 4.14 2iubB1 ARG 229 HB2 -0.01 0.06 0.11 -0.04 1.90 2.02 2iubB1 ARG 229 HB3 -0.06 0.16 0.05 -0.04 1.80 1.91 2iubB1 ARG 229 HG2 0.14 -0.06 0.02 -0.04 1.67 1.73 2iubB1 ARG 229 HG3 -0.06 -0.03 -0.16 -0.04 1.67 1.38 2iubB1 ARG 229 HD2 -0.05 0.00 -0.13 -0.04 3.22 3.00 2iubB1 ARG 229 HD3 -0.10 -0.04 -0.05 -0.04 3.22 3.00 2iubB1 GLU 230 H 0.02 0.36 -0.43 -0.55 8.60 8.00 2iubB1 GLU 230 HA 0.00 0.03 0.57 -0.75 4.29 4.14 2iubB1 GLU 230 HB2 0.00 0.10 0.22 -0.04 2.09 2.38 2iubB1 GLU 230 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2iubB1 GLU 230 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.21 2iubB1 GLU 230 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2iubB1 VAL 231 H 0.01 0.60 -0.02 -0.55 8.24 8.28 2iubB1 VAL 231 HA -0.03 0.00 0.49 -0.75 4.13 3.84 2iubB1 VAL 231 HB 0.01 0.21 0.24 -0.04 2.12 2.54 2iubB1 VAL 231 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2iubB1 VAL 231 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.78 2iubB1 LEU 232 H 0.06 0.56 -0.10 -0.55 8.37 8.35 2iubB1 LEU 232 HA 0.08 -0.03 0.18 -0.75 4.35 3.83 2iubB1 LEU 232 HB2 0.18 0.12 0.06 -0.04 1.64 1.96 2iubB1 LEU 232 HB3 0.24 -0.04 -0.05 -0.04 1.64 1.75 2iubB1 LEU 232 HG 0.12 -0.06 -0.10 -0.04 1.64 1.57 2iubB1 LEU 232 HD13 0.09 0.06 -0.04 -0.04 0.93 1.00 2iubB1 LEU 232 HD23 0.28 -0.03 -0.06 -0.04 0.89 1.04 2iubB1 SER 233 H -0.01 0.30 -0.55 -0.55 8.46 7.65 2iubB1 SER 233 HA -0.82 -0.00 0.53 -0.75 4.49 3.45 2iubB1 SER 233 HB2 0.04 0.18 0.15 -0.04 3.95 4.27 2iubB1 SER 233 HB3 -0.05 0.08 0.12 -0.04 3.93 4.04 2iubB1 SER 234 H -0.04 0.52 -0.17 -0.55 8.46 8.22 2iubB1 SER 234 HA -0.03 0.07 0.41 -0.75 4.49 4.20 2iubB1 SER 234 HB2 -0.00 0.31 0.25 -0.04 3.95 4.47 2iubB1 SER 234 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 2iubB1 LEU 235 H -0.00 0.47 -0.07 -0.55 8.37 8.22 2iubB1 LEU 235 HA 0.06 -0.02 0.34 -0.75 4.35 3.97 2iubB1 LEU 235 HB2 -0.06 0.06 0.02 -0.04 1.64 1.62 2iubB1 LEU 235 HB3 -0.44 -0.02 -0.12 -0.04 1.64 1.02 2iubB1 LEU 235 HG -0.58 -0.06 -0.06 -0.04 1.64 0.90 2iubB1 LEU 235 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2iubB1 LEU 235 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2iubB1 TYR 236 H 0.01 0.27 -0.61 -0.55 8.29 7.40 2iubB1 TYR 236 HA -0.05 -0.03 0.36 -0.75 4.56 4.09 2iubB1 TYR 236 HB2 -0.02 -0.06 -0.11 -0.04 3.06 2.83 2iubB1 TYR 236 HB3 -0.31 0.17 0.12 -0.04 2.98 2.92 2iubB1 TYR 236 HD2 -0.21 0.01 -0.02 -0.04 7.15 6.89 2iubB1 TYR 236 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.71 2iubB1 ARG 237 H -0.26 0.52 -0.06 -0.55 8.46 8.11 2iubB1 ARG 237 HA -0.51 0.11 0.86 -0.75 4.34 4.05 2iubB1 ARG 237 HB2 -0.32 0.07 0.19 -0.04 1.90 1.80 2iubB1 ARG 237 HB3 -0.23 -0.01 0.25 -0.04 1.80 1.76 2iubB1 ARG 237 HG2 -0.31 -0.00 0.03 -0.04 1.67 1.35 2iubB1 ARG 237 HG3 -0.78 -0.03 -0.04 -0.04 1.67 0.78 2iubB1 ARG 237 HD2 -0.13 -0.00 0.03 -0.04 3.22 3.08 2iubB1 ARG 237 HD3 -0.11 -0.04 0.00 -0.04 3.22 3.04 2iubB1 ASP 238 H -0.22 0.23 -0.42 -0.55 8.40 7.44 2iubB1 ASP 238 HA -0.21 0.03 0.43 -0.75 4.63 4.12 2iubB1 ASP 238 HB2 -0.16 0.58 -0.24 -0.04 2.71 2.85 2iubB1 ASP 238 HB3 -0.41 -0.53 0.12 -0.04 2.70 1.84 2iubB1 VAL 239 H -0.36 0.11 0.01 -0.55 8.24 7.45 2iubB1 VAL 239 HA -0.17 0.00 0.37 -0.75 4.13 3.58 2iubB1 VAL 239 HB -0.06 0.01 0.04 -0.04 2.12 2.07 2iubB1 VAL 239 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.60 2iubB1 VAL 239 HG23 -0.08 0.06 0.10 -0.04 0.95 1.00 2iubB1 PRO 240 HA -0.08 0.18 0.60 -0.51 4.44 4.64 2iubB1 PRO 240 HB2 -0.02 0.10 0.19 -0.04 2.28 2.51 2iubB1 PRO 240 HB3 -0.12 0.05 0.09 -0.04 2.02 2.00 2iubB1 PRO 240 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 2iubB1 PRO 240 HG3 -0.51 0.04 -0.07 -0.04 2.03 1.45 2iubB1 PRO 240 HD2 -0.05 0.08 0.05 -0.04 3.68 3.71 2iubB1 PRO 240 HD3 -0.38 -0.00 0.11 -0.04 3.65 3.34 2iubB1 PRO 241 HA 0.04 0.14 0.67 -0.51 4.44 4.78 2iubB1 PRO 241 HB2 0.09 -0.02 0.23 -0.04 2.28 2.54 2iubB1 PRO 241 HB3 0.06 0.05 0.14 -0.04 2.02 2.24 2iubB1 PRO 241 HG2 0.12 -0.01 -0.02 -0.04 2.03 2.07 2iubB1 PRO 241 HG3 0.10 0.09 0.03 -0.04 2.03 2.21 2iubB1 PRO 241 HD2 0.05 0.09 0.13 -0.04 3.68 3.91 2iubB1 PRO 241 HD3 0.03 0.18 0.12 -0.04 3.65 3.94 2iubB1 LEU 242 H 0.02 0.43 -0.77 -0.55 8.37 7.51 2iubB1 LEU 242 HA 0.12 0.06 0.71 -0.75 4.35 4.48 2iubB1 LEU 242 HB2 0.02 0.02 0.06 -0.04 1.64 1.71 2iubB1 LEU 242 HB3 0.14 -0.01 -0.04 -0.04 1.64 1.69 2iubB1 LEU 242 HG 0.05 -0.05 -0.27 -0.04 1.64 1.33 2iubB1 LEU 242 HD13 -0.22 0.00 -0.01 -0.04 0.93 0.67 2iubB1 LEU 242 HD23 0.16 0.01 -0.00 -0.04 0.89 1.01 2iubB1 ILE 243 H 0.10 0.06 -0.06 -0.55 8.25 7.81 2iubB1 ILE 243 HA 0.05 0.05 0.26 -0.75 4.18 3.78 2iubB1 ILE 243 HB 0.05 0.05 0.02 -0.04 1.89 1.97 2iubB1 ILE 243 HG12 0.10 -0.10 0.04 -0.04 1.49 1.48 2iubB1 ILE 243 HG13 0.09 -0.03 -0.06 -0.04 1.21 1.17 2iubB1 ILE 243 HG23 0.06 0.01 0.05 -0.04 0.93 1.01 2iubB1 ILE 243 HD13 0.04 0.02 -0.03 -0.04 0.88 0.88 2iubB1 GLU 244 H 0.04 0.08 0.13 -0.55 8.60 8.31 2iubB1 GLU 244 HA 0.06 0.21 0.16 -0.75 4.29 3.96 2iubB1 GLU 244 HB2 0.02 -0.11 0.27 -0.04 2.09 2.23 2iubB1 GLU 244 HB3 0.01 0.03 0.18 -0.04 1.99 2.17 2iubB1 GLU 244 HG2 -0.02 0.07 0.10 -0.04 2.34 2.45 2iubB1 GLU 244 HG3 -0.00 0.16 0.08 -0.04 2.34 2.54 2iubB1 LYS 245 H 0.03 0.18 0.13 -0.55 8.42 8.20 2iubB1 LYS 245 HA 0.05 0.03 0.33 -0.75 4.32 3.97 2iubB1 LYS 245 HB2 0.02 0.01 0.22 -0.04 1.87 2.09 2iubB1 LYS 245 HB3 0.03 0.04 0.15 -0.04 1.79 1.97 2iubB1 LYS 245 HG2 0.02 -0.03 0.10 -0.04 1.46 1.51 2iubB1 LYS 245 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 2iubB1 LYS 245 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2iubB1 LYS 245 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2iubB1 LYS 245 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2iubB1 LYS 245 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 2iubB1 GLU 246 H 0.10 0.42 0.78 -0.55 8.60 9.36 2iubB1 GLU 246 HA 0.09 0.08 0.65 -0.75 4.29 4.36 2iubB1 GLU 246 HB2 0.09 0.20 -0.41 -0.04 2.09 1.93 2iubB1 GLU 246 HB3 0.08 -0.06 -0.10 -0.04 1.99 1.88 2iubB1 GLU 246 HG2 0.05 0.12 -0.80 -0.04 2.34 1.67 2iubB1 GLU 246 HG3 0.05 -0.10 -0.30 -0.04 2.34 1.95 2iubB1 THR 247 H 0.16 0.75 0.42 -0.55 8.28 9.06 2iubB1 THR 247 HA 0.32 0.12 0.64 -0.75 4.39 4.72 2iubB1 THR 247 HB 0.27 0.16 -0.02 -0.04 4.32 4.69 2iubB1 THR 247 HG23 0.12 -0.03 -0.09 -0.04 1.22 1.19 2iubB1 VAL 248 H 0.18 0.29 0.20 -0.55 8.24 8.35 2iubB1 VAL 248 HA 0.33 0.07 0.40 -0.75 4.13 4.17 2iubB1 VAL 248 HB 0.12 -0.04 0.04 -0.04 2.12 2.19 2iubB1 VAL 248 HG13 0.21 0.03 -0.12 -0.04 0.97 1.05 2iubB1 VAL 248 HG23 0.09 0.05 0.03 -0.04 0.95 1.08 2iubB1 PRO 249 HA -0.04 0.07 0.43 -0.51 4.44 4.39 2iubB1 PRO 249 HB2 -0.40 0.06 -0.12 -0.04 2.28 1.77 2iubB1 PRO 249 HB3 -0.12 0.04 0.04 -0.04 2.02 1.94 2iubB1 PRO 249 HG2 -0.03 0.21 -0.16 -0.04 2.03 2.00 2iubB1 PRO 249 HG3 -0.03 0.07 -0.08 -0.04 2.03 1.95 2iubB1 PRO 249 HD2 0.11 -0.11 -0.17 -0.04 3.68 3.47 2iubB1 PRO 249 HD3 0.06 0.14 -0.01 -0.04 3.65 3.79 2iubB1 TYR 250 H 0.07 0.37 -0.58 -0.55 8.29 7.60 2iubB1 TYR 250 HA -0.24 0.09 0.51 -0.75 4.56 4.16 2iubB1 TYR 250 HB2 -0.71 0.21 0.18 -0.04 3.06 2.69 2iubB1 TYR 250 HB3 -1.96 -0.05 0.02 -0.04 2.98 0.94 2iubB1 TYR 250 HD2 -0.19 -0.00 0.07 -0.04 7.15 6.98 2iubB1 TYR 250 HE2 0.04 0.08 0.01 -0.04 6.85 6.93 2iubB1 PHE 251 H 0.19 0.46 0.10 -0.55 8.34 8.53 2iubB1 PHE 251 HA 0.22 0.00 0.39 -0.75 4.62 4.49 2iubB1 PHE 251 HB2 0.14 0.11 0.12 -0.04 3.15 3.48 2iubB1 PHE 251 HB3 0.15 0.01 -0.05 -0.04 3.06 3.13 2iubB1 PHE 251 HD2 0.13 0.02 -0.08 -0.04 7.28 7.30 2iubB1 PHE 251 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.32 2iubB1 PHE 251 HZ 0.11 -0.02 -0.05 -0.04 7.32 7.31 2iubB1 ARG 252 H 0.08 0.45 -0.41 -0.55 8.46 8.02 2iubB1 ARG 252 HA -0.31 0.05 0.33 -0.75 4.34 3.66 2iubB1 ARG 252 HB2 -0.25 0.06 0.03 -0.04 1.90 1.69 2iubB1 ARG 252 HB3 -0.13 0.19 0.03 -0.04 1.80 1.84 2iubB1 ARG 252 HG2 -0.22 -0.04 -0.12 -0.04 1.67 1.24 2iubB1 ARG 252 HG3 -0.78 -0.01 0.03 -0.04 1.67 0.86 2iubB1 ARG 252 HD2 -0.06 -0.00 -0.05 -0.04 3.22 3.06 2iubB1 ARG 252 HD3 -0.10 0.00 -0.05 -0.04 3.22 3.04 2iubB1 ASP 253 H -0.04 0.37 -0.42 -0.55 8.40 7.76 2iubB1 ASP 253 HA -0.16 0.03 0.55 -0.75 4.63 4.30 2iubB1 ASP 253 HB2 -0.10 0.06 0.13 -0.04 2.71 2.76 2iubB1 ASP 253 HB3 0.02 0.15 0.18 -0.04 2.70 3.01 2iubB1 VAL 254 H 0.12 0.37 -0.18 -0.55 8.24 8.01 2iubB1 VAL 254 HA 0.11 0.02 0.47 -0.75 4.13 3.97 2iubB1 VAL 254 HB 0.22 0.10 0.04 -0.04 2.12 2.43 2iubB1 VAL 254 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.96 2iubB1 VAL 254 HG23 0.21 0.05 0.05 -0.04 0.95 1.21 2iubB1 TYR 255 H 0.16 0.58 -0.20 -0.55 8.29 8.29 2iubB1 TYR 255 HA 0.00 -0.02 0.32 -0.75 4.56 4.10 2iubB1 TYR 255 HB2 -0.03 0.15 0.07 -0.04 3.06 3.22 2iubB1 TYR 255 HB3 -0.21 0.13 0.19 -0.04 2.98 3.05 2iubB1 TYR 255 HD2 -0.16 -0.03 -0.05 -0.04 7.15 6.87 2iubB1 TYR 255 HE2 0.01 0.05 -0.02 -0.04 6.85 6.84 2iubB1 ASP 256 H -0.13 0.55 -0.10 -0.55 8.40 8.17 2iubB1 ASP 256 HA -0.30 -0.02 0.51 -0.75 4.63 4.07 2iubB1 ASP 256 HB2 -0.27 0.19 0.17 -0.04 2.71 2.76 2iubB1 ASP 256 HB3 -0.16 -0.06 0.00 -0.04 2.70 2.45 2iubB1 HIS 257 H -0.30 0.49 -0.16 -0.55 8.41 7.89 2iubB1 HIS 257 HA 0.17 -0.03 0.45 -0.75 4.63 4.47 2iubB1 HIS 257 HB2 0.08 0.10 0.09 -0.04 3.26 3.49 2iubB1 HIS 257 HB3 0.21 -0.07 0.01 -0.04 3.20 3.31 2iubB1 HIS 257 HD2 0.13 -0.04 -0.02 -0.04 6.97 6.99 2iubB1 HIS 257 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2iubB1 THR 258 H 0.02 0.63 -0.26 -0.55 8.28 8.13 2iubB1 THR 258 HA -0.07 -0.03 0.44 -0.75 4.39 3.97 2iubB1 THR 258 HB 0.05 0.25 0.25 -0.04 4.32 4.83 2iubB1 THR 258 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2iubB1 ILE 259 H -0.18 0.56 -0.06 -0.55 8.25 8.02 2iubB1 ILE 259 HA -0.11 -0.01 0.38 -0.75 4.18 3.68 2iubB1 ILE 259 HB -0.23 0.18 0.20 -0.04 1.89 1.99 2iubB1 ILE 259 HG12 -0.30 -0.05 0.02 -0.04 1.49 1.12 2iubB1 ILE 259 HG13 -0.65 0.16 0.03 -0.04 1.21 0.70 2iubB1 ILE 259 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.67 2iubB1 ILE 259 HD13 -0.63 -0.02 -0.05 -0.04 0.88 0.15 2iubB1 GLN 260 H 0.01 0.44 -0.30 -0.55 8.47 8.07 2iubB1 GLN 260 HA 0.02 -0.00 0.39 -0.75 4.36 4.01 2iubB1 GLN 260 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 2iubB1 GLN 260 HB3 0.23 0.18 0.24 -0.04 2.02 2.62 2iubB1 GLN 260 HG2 0.40 -0.01 -0.06 -0.04 2.40 2.70 2iubB1 GLN 260 HG3 0.16 -0.06 -0.26 -0.04 2.39 2.19 2iubB1 GLN 260 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2iubB1 GLN 260 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 2iubB1 ILE 261 H 0.01 0.76 0.04 -0.55 8.25 8.51 2iubB1 ILE 261 HA -0.04 -0.02 0.47 -0.75 4.18 3.84 2iubB1 ILE 261 HB -0.16 0.14 0.19 -0.04 1.89 2.02 2iubB1 ILE 261 HG12 -0.54 -0.07 -0.04 -0.04 1.49 0.79 2iubB1 ILE 261 HG13 -0.33 0.11 0.10 -0.04 1.21 1.04 2iubB1 ILE 261 HG23 -0.21 -0.02 -0.07 -0.04 0.93 0.59 2iubB1 ILE 261 HD13 -0.59 -0.02 -0.09 -0.04 0.88 0.14 2iubB1 ALA 262 H -0.02 0.65 -0.18 -0.55 8.40 8.30 2iubB1 ALA 262 HA 0.09 -0.03 0.36 -0.75 4.34 4.01 2iubB1 ALA 262 HB3 0.17 0.03 0.08 -0.04 1.41 1.65 2iubB1 ASP 263 H 0.01 0.60 -0.07 -0.55 8.40 8.39 2iubB1 ASP 263 HA 0.03 -0.03 0.45 -0.75 4.63 4.32 2iubB1 ASP 263 HB2 -0.02 0.15 0.22 -0.04 2.71 3.02 2iubB1 ASP 263 HB3 -0.02 -0.07 -0.02 -0.04 2.70 2.55 2iubB1 THR 264 H -0.08 0.72 -0.07 -0.55 8.28 8.30 2iubB1 THR 264 HA -0.29 -0.01 0.58 -0.75 4.39 3.91 2iubB1 THR 264 HB -0.21 0.12 0.13 -0.04 4.32 4.32 2iubB1 THR 264 HG23 -0.54 -0.03 -0.01 -0.04 1.22 0.59 2iubB1 VAL 265 H -0.16 0.63 -0.11 -0.55 8.24 8.05 2iubB1 VAL 265 HA -0.26 -0.01 0.50 -0.75 4.13 3.61 2iubB1 VAL 265 HB -0.08 0.11 0.20 -0.04 2.12 2.31 2iubB1 VAL 265 HG13 -0.12 -0.03 -0.06 -0.04 0.97 0.72 2iubB1 VAL 265 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.84 2iubB1 GLU 266 H -0.06 0.67 0.02 -0.55 8.60 8.69 2iubB1 GLU 266 HA -0.08 -0.02 0.45 -0.75 4.29 3.89 2iubB1 GLU 266 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 2iubB1 GLU 266 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2iubB1 GLU 266 HG2 0.19 0.10 0.03 -0.04 2.34 2.63 2iubB1 GLU 266 HG3 0.17 -0.02 0.02 -0.04 2.34 2.46 2iubB1 THR 267 H -0.12 0.55 -0.19 -0.55 8.28 7.96 2iubB1 THR 267 HA -0.00 -0.03 0.45 -0.75 4.39 4.05 2iubB1 THR 267 HB -0.24 0.18 0.25 -0.04 4.32 4.48 2iubB1 THR 267 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.13 2iubB1 PHE 268 H -0.16 0.51 -0.19 -0.55 8.34 7.95 2iubB1 PHE 268 HA -0.03 -0.01 0.55 -0.75 4.62 4.37 2iubB1 PHE 268 HB2 -0.06 0.14 0.18 -0.04 3.15 3.37 2iubB1 PHE 268 HB3 -0.06 -0.07 0.02 -0.04 3.06 2.90 2iubB1 PHE 268 HD2 -0.05 -0.05 -0.09 -0.04 7.28 7.06 2iubB1 PHE 268 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.28 2iubB1 PHE 268 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.24 2iubB1 ARG 269 H 0.04 0.62 0.04 -0.55 8.46 8.61 2iubB1 ARG 269 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 2iubB1 ARG 269 HB2 -0.05 0.13 0.18 -0.04 1.90 2.12 2iubB1 ARG 269 HB3 -0.06 -0.06 0.03 -0.04 1.80 1.67 2iubB1 ARG 269 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.54 2iubB1 ARG 269 HG3 -0.11 0.08 -0.03 -0.04 1.67 1.57 2iubB1 ARG 269 HD2 -0.21 -0.01 -0.05 -0.04 3.22 2.91 2iubB1 ARG 269 HD3 -0.17 -0.00 -0.01 -0.04 3.22 2.99 2iubB1 ASP 270 H 0.02 0.59 -0.29 -0.55 8.40 8.17 2iubB1 ASP 270 HA 0.01 -0.02 0.32 -0.75 4.63 4.18 2iubB1 ASP 270 HB2 0.01 0.17 0.12 -0.04 2.71 2.96 2iubB1 ASP 270 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 2iubB1 ILE 271 H 0.07 0.63 0.07 -0.55 8.25 8.46 2iubB1 ILE 271 HA 0.03 -0.00 0.51 -0.75 4.18 3.95 2iubB1 ILE 271 HB 0.09 0.07 0.25 -0.04 1.89 2.26 2iubB1 ILE 271 HG12 0.04 -0.05 0.06 -0.04 1.49 1.50 2iubB1 ILE 271 HG13 0.06 0.03 0.12 -0.04 1.21 1.39 2iubB1 ILE 271 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2iubB1 ILE 271 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.93 2iubB1 VAL 272 H 0.02 0.80 -0.04 -0.55 8.24 8.47 2iubB1 VAL 272 HA -0.02 -0.02 0.32 -0.75 4.13 3.65 2iubB1 VAL 272 HB -0.01 0.16 0.08 -0.04 2.12 2.31 2iubB1 VAL 272 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 2iubB1 VAL 272 HG23 -0.06 -0.01 0.00 -0.04 0.95 0.84 2iubB1 SER 273 H -0.00 0.54 -0.21 -0.55 8.46 8.24 2iubB1 SER 273 HA -0.01 -0.01 0.35 -0.75 4.49 4.07 2iubB1 SER 273 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.91 2iubB1 SER 273 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2iubB1 GLY 274 H 0.01 0.44 -0.23 -0.55 8.43 8.10 2iubB1 GLY 274 HA2 0.01 0.03 0.56 -0.51 4.01 4.10 2iubB1 GLY 274 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2iubB1 LEU 275 H 0.00 0.38 -0.28 -0.55 8.37 7.93 2iubB1 LEU 275 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 2iubB1 LEU 275 HB2 -0.01 0.28 0.23 -0.04 1.64 2.10 2iubB1 LEU 275 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 2iubB1 LEU 275 HG -0.00 -0.04 -0.03 -0.04 1.64 1.52 2iubB1 LEU 275 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.91 2iubB1 LEU 275 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 2iubB1 LEU 276 H 0.02 0.31 -0.33 -0.55 8.37 7.82 2iubB1 LEU 276 HA 0.04 0.08 0.68 -0.75 4.35 4.40 2iubB1 LEU 276 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2iubB1 LEU 276 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 2iubB1 LEU 276 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 2iubB1 LEU 276 HD13 -0.09 0.00 0.04 -0.04 0.93 0.84 2iubB1 LEU 276 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2iubB1 ASP 277 H 0.03 0.31 -0.01 -0.55 8.40 8.18 2iubB1 ASP 277 HA 0.04 -0.00 0.56 -0.75 4.63 4.48 2iubB1 ASP 277 HB2 0.02 0.19 0.20 -0.04 2.71 3.08 2iubB1 ASP 277 HB3 0.02 -0.02 0.07 -0.04 2.70 2.73 2iubB1 VAL 278 H 0.04 0.45 -0.17 -0.55 8.24 8.01 2iubB1 VAL 278 HA 0.02 0.06 0.56 -0.75 4.13 4.01 2iubB1 VAL 278 HB 0.05 0.11 0.05 -0.04 2.12 2.29 2iubB1 VAL 278 HG13 0.02 0.00 -0.05 -0.04 0.97 0.89 2iubB1 VAL 278 HG23 0.02 0.06 -0.09 -0.04 0.95 0.91 2iubB1 TYR 279 H 0.16 0.37 -0.24 -0.55 8.29 8.02 2iubB1 TYR 279 HA -0.01 0.17 0.40 -0.75 4.56 4.37 2iubB1 TYR 279 HB2 -0.01 0.01 0.16 -0.04 3.06 3.18 2iubB1 TYR 279 HB3 -0.01 0.10 0.25 -0.04 2.98 3.28 2iubB1 TYR 279 HD2 -0.01 0.06 -0.07 -0.04 7.15 7.09 2iubB1 TYR 279 HE2 -0.01 -0.15 0.06 -0.04 6.85 6.71 2iubB1 LEU 280 H 0.15 0.68 -0.00 -0.55 8.37 8.65 2iubB1 LEU 280 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 2iubB1 LEU 280 HB2 0.09 0.12 0.17 -0.04 1.64 1.98 2iubB1 LEU 280 HB3 0.04 0.08 0.15 -0.04 1.64 1.86 2iubB1 LEU 280 HG 0.02 -0.05 -0.00 -0.04 1.64 1.57 2iubB1 LEU 280 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 2iubB1 LEU 280 HD23 0.03 0.00 0.01 -0.04 0.89 0.88 2iubB1 SER 281 H 0.00 0.55 -0.22 -0.55 8.46 8.25 2iubB1 SER 281 HA -0.03 -0.03 0.47 -0.75 4.49 4.15 2iubB1 SER 281 HB2 -0.01 0.19 0.18 -0.04 3.95 4.27 2iubB1 SER 281 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.84 2iubB1 SER 282 H -0.08 0.48 -0.18 -0.55 8.46 8.12 2iubB1 SER 282 HA -0.07 0.03 0.54 -0.75 4.49 4.23 2iubB1 SER 282 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.93 2iubB1 SER 282 HB3 -0.17 0.10 0.23 -0.04 3.93 4.05 2iubB1 VAL 283 H -0.22 0.45 -0.22 -0.55 8.24 7.70 2iubB1 VAL 283 HA -0.16 0.08 0.64 -0.75 4.13 3.94 2iubB1 VAL 283 HB -0.38 0.20 0.18 -0.04 2.12 2.08 2iubB1 VAL 283 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 2iubB1 VAL 283 HG23 -0.34 -0.01 -0.02 -0.04 0.95 0.55 2iubB1 SER 284 H -0.07 0.79 0.22 -0.55 8.46 8.86 2iubB1 SER 284 HA -0.03 0.01 0.54 -0.75 4.49 4.25 2iubB1 SER 284 HB2 -0.03 0.08 0.14 -0.04 3.95 4.10 2iubB1 SER 284 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 2iubB1 ASN 285 H -0.05 0.40 -0.47 -0.55 8.53 7.86 2iubB1 ASN 285 HA -0.03 0.01 0.68 -0.75 4.76 4.66 2iubB1 ASN 285 HB2 -0.03 -0.04 0.10 -0.04 2.88 2.87 2iubB1 ASN 285 HB3 -0.05 0.30 0.16 -0.04 2.79 3.16 2iubB1 ASN 285 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 2iubB1 ASN 285 HD22 -0.04 0.18 -0.00 -0.04 7.74 7.84 2iubB1 LYS 286 H -0.06 0.36 -0.10 -0.55 8.42 8.06 2iubB1 LYS 286 HA -0.04 0.01 0.63 -0.75 4.32 4.17 2iubB1 LYS 286 HB2 -0.07 0.07 0.25 -0.04 1.87 2.08 2iubB1 LYS 286 HB3 -0.04 -0.08 0.13 -0.04 1.79 1.76 2iubB1 LYS 286 HG2 -0.04 -0.08 0.10 -0.04 1.46 1.40 2iubB1 LYS 286 HG3 -0.07 0.36 0.18 -0.04 1.46 1.89 2iubB1 LYS 286 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 2iubB1 LYS 286 HD3 -0.04 -0.07 0.06 -0.04 1.68 1.59 2iubB1 LYS 286 HE2 -0.04 -0.05 0.04 -0.04 2.99 2.91 2iubB1 LYS 286 HE3 -0.05 0.07 -0.00 -0.04 2.99 2.96 2iubB1 THR 287 H -0.04 0.48 -0.29 -0.55 8.28 7.88 2iubB1 THR 287 HA -0.02 0.02 0.55 -0.75 4.39 4.18 2iubB1 THR 287 HB -0.03 0.16 0.25 -0.04 4.32 4.67 2iubB1 THR 287 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.03 2iubB1 ASN 288 H -0.03 0.60 0.10 -0.55 8.53 8.66 2iubB1 ASN 288 HA -0.02 -0.02 0.46 -0.75 4.76 4.43 2iubB1 ASN 288 HB2 -0.02 0.08 0.29 -0.04 2.88 3.19 2iubB1 ASN 288 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.74 2iubB1 ASN 288 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 2iubB1 ASN 288 HD22 -0.02 0.00 -0.00 -0.04 7.74 7.68 2iubB1 GLU 289 H -0.03 0.50 -0.33 -0.55 8.60 8.20 2iubB1 GLU 289 HA -0.03 0.01 0.58 -0.75 4.29 4.10 2iubB1 GLU 289 HB2 -0.03 0.12 0.20 -0.04 2.09 2.34 2iubB1 GLU 289 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 2iubB1 GLU 289 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.27 2iubB1 GLU 289 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 2iubB1 VAL 290 H -0.03 0.55 0.04 -0.55 8.24 8.24 2iubB1 VAL 290 HA -0.02 -0.03 0.51 -0.75 4.13 3.83 2iubB1 VAL 290 HB -0.02 0.11 0.24 -0.04 2.12 2.41 2iubB1 VAL 290 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.87 2iubB1 VAL 290 HG23 -0.02 0.07 0.15 -0.04 0.95 1.11 2iubB1 MET 291 H -0.02 0.66 -0.26 -0.55 8.47 8.30 2iubB1 MET 291 HA -0.02 -0.01 0.45 -0.75 4.52 4.19 2iubB1 MET 291 HB2 -0.02 0.19 0.15 -0.04 2.15 2.42 2iubB1 MET 291 HB3 -0.02 -0.06 -0.04 -0.04 2.03 1.87 2iubB1 MET 291 HG2 -0.02 0.08 -0.01 -0.04 2.63 2.65 2iubB1 MET 291 HG3 -0.01 -0.05 -0.08 -0.04 2.56 2.38 2iubB1 MET 291 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2iubB1 LYS 292 H -0.04 0.47 -0.06 -0.55 8.42 8.24 2iubB1 LYS 292 HA -0.10 -0.00 0.47 -0.75 4.32 3.94 2iubB1 LYS 292 HB2 -0.06 0.12 0.29 -0.04 1.87 2.18 2iubB1 LYS 292 HB3 -0.11 -0.06 0.06 -0.04 1.79 1.63 2iubB1 LYS 292 HG2 -0.06 -0.10 0.09 -0.04 1.46 1.35 2iubB1 LYS 292 HG3 -0.04 0.14 0.16 -0.04 1.46 1.67 2iubB1 LYS 292 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.65 2iubB1 LYS 292 HD3 -0.04 -0.07 0.05 -0.04 1.68 1.58 2iubB1 LYS 292 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2iubB1 LYS 292 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 2iubB1 VAL 293 H -0.06 0.67 0.04 -0.55 8.24 8.34 2iubB1 VAL 293 HA -0.07 -0.01 0.51 -0.75 4.13 3.80 2iubB1 VAL 293 HB -0.03 0.14 0.19 -0.04 2.12 2.38 2iubB1 VAL 293 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 2iubB1 VAL 293 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 2iubB1 LEU 294 H -0.03 0.65 -0.04 -0.55 8.37 8.40 2iubB1 LEU 294 HA -0.00 -0.02 0.49 -0.75 4.35 4.06 2iubB1 LEU 294 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 2iubB1 LEU 294 HB3 -0.02 0.11 0.10 -0.04 1.64 1.79 2iubB1 LEU 294 HG -0.00 -0.03 0.06 -0.04 1.64 1.62 2iubB1 LEU 294 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2iubB1 LEU 294 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 2iubB1 THR 295 H -0.06 0.45 -0.30 -0.55 8.28 7.82 2iubB1 THR 295 HA -0.02 -0.00 0.31 -0.75 4.39 3.93 2iubB1 THR 295 HB -0.10 0.04 0.17 -0.04 4.32 4.39 2iubB1 THR 295 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 2iubB1 ILE 296 H -0.19 0.71 0.06 -0.55 8.25 8.28 2iubB1 ILE 296 HA -0.27 0.06 0.70 -0.75 4.18 3.92 2iubB1 ILE 296 HB -0.26 -0.04 0.05 -0.04 1.89 1.60 2iubB1 ILE 296 HG12 -0.18 -0.01 0.05 -0.04 1.49 1.31 2iubB1 ILE 296 HG13 -0.11 0.02 0.24 -0.04 1.21 1.32 2iubB1 ILE 296 HG23 -1.07 0.06 0.05 -0.04 0.93 -0.08 2iubB1 ILE 296 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2iubB1 ILE 297 H -0.03 0.46 0.05 -0.55 8.25 8.18 2iubB1 ILE 297 HA 0.13 -0.03 0.45 -0.75 4.18 3.98 2iubB1 ILE 297 HB 0.04 0.26 0.20 -0.04 1.89 2.36 2iubB1 ILE 297 HG12 0.11 -0.02 0.04 -0.04 1.49 1.58 2iubB1 ILE 297 HG13 0.29 -0.05 0.09 -0.04 1.21 1.51 2iubB1 ILE 297 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 2iubB1 ILE 297 HD13 0.06 -0.01 0.05 -0.04 0.88 0.94 2iubB1 ALA 298 H 0.03 0.60 -0.26 -0.55 8.40 8.22 2iubB1 ALA 298 HA 0.09 -0.00 0.44 -0.75 4.34 4.11 2iubB1 ALA 298 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2iubB1 THR 299 H 0.04 0.51 -0.13 -0.55 8.28 8.14 2iubB1 THR 299 HA 0.04 -0.03 0.16 -0.75 4.39 3.80 2iubB1 THR 299 HB 0.13 0.14 0.22 -0.04 4.32 4.76 2iubB1 THR 299 HG23 0.40 -0.00 0.07 -0.04 1.22 1.65 2iubB1 ILE 300 H -0.04 0.44 -0.20 -0.55 8.25 7.91 2iubB1 ILE 300 HA -0.09 0.18 1.02 -0.75 4.18 4.54 2iubB1 ILE 300 HB -0.30 -0.04 0.13 -0.04 1.89 1.64 2iubB1 ILE 300 HG12 -0.39 0.15 0.11 -0.04 1.49 1.32 2iubB1 ILE 300 HG13 -1.32 0.00 0.06 -0.04 1.21 -0.10 2iubB1 ILE 300 HG23 -0.02 0.03 0.04 -0.04 0.93 0.95 2iubB1 ILE 300 HD13 -0.62 -0.02 0.02 -0.04 0.88 0.22 2iubB1 PHE 301 H -0.10 0.42 0.06 -0.55 8.34 8.16 2iubB1 PHE 301 HA 0.02 -0.04 0.39 -0.75 4.62 4.24 2iubB1 PHE 301 HB2 0.02 0.23 0.17 -0.04 3.15 3.53 2iubB1 PHE 301 HB3 0.02 -0.07 0.19 -0.04 3.06 3.15 2iubB1 PHE 301 HD2 0.01 0.08 0.07 -0.04 7.28 7.40 2iubB1 PHE 301 HE2 0.01 -0.02 0.01 -0.04 7.38 7.35 2iubB1 PHE 301 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28 2iubB1 MET 302 H 0.06 0.31 -0.56 -0.55 8.47 7.73 2iubB1 MET 302 HA 0.09 0.08 0.78 -0.75 4.52 4.72 2iubB1 MET 302 HB2 0.03 0.10 0.06 -0.04 2.15 2.29 2iubB1 MET 302 HB3 0.02 -0.09 -0.04 -0.04 2.03 1.87 2iubB1 MET 302 HG2 0.06 0.12 0.02 -0.04 2.63 2.80 2iubB1 MET 302 HG3 0.03 -0.07 -0.10 -0.04 2.56 2.38 2iubB1 MET 302 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.01 2iubB1 PRO 303 HA 0.11 0.06 0.65 -0.51 4.44 4.75 2iubB1 PRO 303 HB2 0.04 -0.01 0.00 -0.04 2.28 2.27 2iubB1 PRO 303 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 2iubB1 PRO 303 HG2 -0.01 0.11 0.21 -0.04 2.03 2.29 2iubB1 PRO 303 HG3 -0.03 0.08 0.18 -0.04 2.03 2.21 2iubB1 PRO 303 HD2 0.01 0.03 -0.15 -0.04 3.68 3.53 2iubB1 PRO 303 HD3 -0.01 0.08 0.12 -0.04 3.65 3.81 2iubB1 LEU 304 H 0.05 0.59 -0.05 -0.55 8.37 8.41 2iubB1 LEU 304 HA 0.04 0.01 0.46 -0.75 4.35 4.11 2iubB1 LEU 304 HB2 0.14 0.02 0.05 -0.04 1.64 1.80 2iubB1 LEU 304 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 2iubB1 LEU 304 HG -0.06 0.23 0.00 -0.04 1.64 1.77 2iubB1 LEU 304 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2iubB1 LEU 304 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 2iubB1 THR 305 H 0.13 0.33 -0.35 -0.55 8.28 7.84 2iubB1 THR 305 HA 0.05 0.02 0.51 -0.75 4.39 4.22 2iubB1 THR 305 HB 0.10 0.20 0.13 -0.04 4.32 4.70 2iubB1 THR 305 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 2iubB1 PHE 306 H 0.19 0.22 -0.57 -0.55 8.34 7.62 2iubB1 PHE 306 HA -0.03 0.10 0.63 -0.75 4.62 4.57 2iubB1 PHE 306 HB2 -0.02 0.02 0.09 -0.04 3.15 3.19 2iubB1 PHE 306 HB3 -0.03 0.08 0.25 -0.04 3.06 3.33 2iubB1 PHE 306 HD2 -0.04 0.03 -0.00 -0.04 7.28 7.23 2iubB1 PHE 306 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 2iubB1 PHE 306 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.20 2iubB1 ILE 307 H -0.01 0.55 0.05 -0.55 8.25 8.28 2iubB1 ILE 307 HA -0.71 0.06 0.53 -0.75 4.18 3.30 2iubB1 ILE 307 HB -0.22 -0.04 0.05 -0.04 1.89 1.64 2iubB1 ILE 307 HG12 -0.02 0.15 0.18 -0.04 1.49 1.76 2iubB1 ILE 307 HG13 -0.10 -0.00 -0.07 -0.04 1.21 1.00 2iubB1 ILE 307 HG23 0.05 0.03 0.02 -0.04 0.93 0.98 2iubB1 ILE 307 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2iubB1 ALA 308 H -0.11 0.48 -0.06 -0.55 8.40 8.16 2iubB1 ALA 308 HA -0.10 0.02 0.56 -0.75 4.34 4.07 2iubB1 ALA 308 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 2iubB1 GLY 309 H -0.22 0.11 -0.94 -0.55 8.43 6.83 2iubB1 GLY 309 HA2 -0.07 0.07 0.51 -0.51 4.01 4.02 2iubB1 GLY 309 HA3 -0.11 0.11 0.28 -0.51 4.01 3.78 2iubB1 ILE 310 H -0.55 0.29 -0.13 -0.55 8.25 7.31 2iubB1 ILE 310 HA -0.23 0.04 0.35 -0.75 4.18 3.59 2iubB1 ILE 310 HB -0.26 -0.07 0.17 -0.04 1.89 1.69 2iubB1 ILE 310 HG12 -0.83 0.17 0.21 -0.04 1.49 1.00 2iubB1 ILE 310 HG13 -1.36 -0.00 -0.14 -0.04 1.21 -0.33 2iubB1 ILE 310 HG23 -0.78 0.05 0.05 -0.04 0.93 0.21 2iubB1 ILE 310 HD13 -0.28 -0.04 0.01 -0.04 0.88 0.53 2iubB1 TYR 311 H -0.15 0.21 -1.07 -0.55 8.29 6.73 2iubB1 TYR 311 HA -0.03 0.07 0.80 -0.75 4.56 4.65 2iubB1 TYR 311 HB2 -0.02 0.14 0.18 -0.04 3.06 3.32 2iubB1 TYR 311 HB3 -0.00 -0.05 0.11 -0.04 2.98 2.99 2iubB1 TYR 311 HD2 -0.02 0.08 -0.04 -0.04 7.15 7.13 2iubB1 TYR 311 HE2 -0.04 -0.06 -0.09 -0.04 6.85 6.63 2iubB1 GLY 312 H 0.05 0.09 -0.01 -0.55 8.43 8.01 2iubB1 GLY 312 HA2 0.12 0.15 0.24 -0.51 4.01 4.01 2iubB1 GLY 312 HA3 0.05 0.02 0.12 -0.51 4.01 3.69 2iubB1 TYR 327 HA -0.01 -0.02 0.29 -0.75 4.56 4.07 2iubB1 TYR 327 HB2 -0.03 0.05 0.09 -0.04 3.06 3.12 2iubB1 TYR 327 HB3 -0.02 0.03 0.08 -0.04 2.98 3.04 2iubB1 TYR 327 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 2iubB1 TYR 327 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2iubB1 PRO 328 HA -0.18 0.09 0.78 -0.51 4.44 4.61 2iubB1 PRO 328 HB2 0.03 0.03 0.09 -0.04 2.28 2.38 2iubB1 PRO 328 HB3 0.10 0.04 0.13 -0.04 2.02 2.25 2iubB1 PRO 328 HG2 0.06 0.03 0.01 -0.04 2.03 2.09 2iubB1 PRO 328 HG3 0.11 0.05 0.07 -0.04 2.03 2.21 2iubB1 PRO 328 HD2 0.12 0.21 0.19 -0.04 3.68 4.15 2iubB1 PRO 328 HD3 0.32 0.10 0.14 -0.04 3.65 4.17 2iubB1 VAL 329 H 0.00 0.26 -0.31 -0.55 8.24 7.64 2iubB1 VAL 329 HA -0.01 0.14 0.77 -0.75 4.13 4.27 2iubB1 VAL 329 HB 0.01 0.08 0.04 -0.04 2.12 2.21 2iubB1 VAL 329 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 2iubB1 VAL 329 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2iubB1 VAL 330 H -0.04 0.18 -0.14 -0.55 8.24 7.69 2iubB1 VAL 330 HA 0.02 0.11 0.67 -0.75 4.13 4.18 2iubB1 VAL 330 HB -0.04 0.14 0.22 -0.04 2.12 2.39 2iubB1 VAL 330 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2iubB1 VAL 330 HG23 0.30 0.01 0.02 -0.04 0.95 1.24 2iubB1 LEU 331 H -0.24 0.49 0.06 -0.55 8.37 8.13 2iubB1 LEU 331 HA -0.09 0.06 0.38 -0.75 4.35 3.93 2iubB1 LEU 331 HB2 -0.19 0.00 0.13 -0.04 1.64 1.54 2iubB1 LEU 331 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.48 2iubB1 LEU 331 HG -0.49 0.05 0.08 -0.04 1.64 1.24 2iubB1 LEU 331 HD13 -0.17 -0.00 0.01 -0.04 0.93 0.72 2iubB1 LEU 331 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 2iubB1 ALA 332 H -0.06 0.18 -0.67 -0.55 8.40 7.30 2iubB1 ALA 332 HA -0.02 0.07 0.52 -0.75 4.34 4.15 2iubB1 ALA 332 HB3 -0.02 0.04 0.09 -0.04 1.41 1.49 2iubB1 VAL 333 H -0.02 0.44 -0.16 -0.55 8.24 7.95 2iubB1 VAL 333 HA -0.01 0.01 0.62 -0.75 4.13 3.99 2iubB1 VAL 333 HB -0.01 0.15 0.19 -0.04 2.12 2.41 2iubB1 VAL 333 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 2iubB1 VAL 333 HG23 0.00 0.04 0.11 -0.04 0.95 1.06 2iubB1 MET 334 H -0.03 0.51 -0.28 -0.55 8.47 8.13 2iubB1 MET 334 HA -0.02 0.04 0.44 -0.75 4.52 4.23 2iubB1 MET 334 HB2 -0.03 0.11 0.06 -0.04 2.15 2.25 2iubB1 MET 334 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.99 2iubB1 MET 334 HG2 -0.02 -0.05 -0.05 -0.04 2.63 2.47 2iubB1 MET 334 HG3 -0.03 0.25 -0.19 -0.04 2.56 2.54 2iubB1 MET 334 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.97 2iubB1 GLY 335 H -0.02 0.26 -0.40 -0.55 8.43 7.73 2iubB1 GLY 335 HA2 -0.02 0.10 0.69 -0.51 4.01 4.28 2iubB1 GLY 335 HA3 -0.01 0.08 0.30 -0.51 4.01 3.86 2iubB1 VAL 336 H -0.02 0.42 -0.06 -0.55 8.24 8.04 2iubB1 VAL 336 HA -0.02 0.06 0.61 -0.75 4.13 4.03 2iubB1 VAL 336 HB -0.02 0.07 0.27 -0.04 2.12 2.40 2iubB1 VAL 336 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2iubB1 VAL 336 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2iubB1 ILE 337 H -0.03 0.64 0.01 -0.55 8.25 8.33 2iubB1 ILE 337 HA -0.05 0.06 0.48 -0.75 4.18 3.91 2iubB1 ILE 337 HB -0.05 0.00 0.13 -0.04 1.89 1.93 2iubB1 ILE 337 HG12 -0.02 0.28 0.08 -0.04 1.49 1.79 2iubB1 ILE 337 HG13 -0.04 0.04 -0.22 -0.04 1.21 0.95 2iubB1 ILE 337 HG23 -0.03 0.01 0.03 -0.04 0.93 0.90 2iubB1 ILE 337 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2iubB1 ALA 338 H -0.04 0.09 -0.88 -0.55 8.40 7.02 2iubB1 ALA 338 HA -0.08 0.14 0.82 -0.75 4.34 4.47 2iubB1 ALA 338 HB3 -0.07 0.05 0.11 -0.04 1.41 1.46 2iubB1 VAL 339 H -0.03 0.37 -0.12 -0.55 8.24 7.92 2iubB1 VAL 339 HA -0.01 0.08 0.85 -0.75 4.13 4.29 2iubB1 VAL 339 HB -0.01 0.10 0.17 -0.04 2.12 2.34 2iubB1 VAL 339 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 2iubB1 VAL 339 HG23 -0.01 0.02 0.01 -0.04 0.95 0.94 2iubB1 ILE 340 H -0.05 0.41 -0.05 -0.55 8.25 8.02 2iubB1 ILE 340 HA -0.04 0.15 0.64 -0.75 4.18 4.19 2iubB1 ILE 340 HB -0.07 0.01 0.07 -0.04 1.89 1.86 2iubB1 ILE 340 HG12 -0.06 -0.01 0.08 -0.04 1.49 1.45 2iubB1 ILE 340 HG13 -0.11 0.09 -0.29 -0.04 1.21 0.86 2iubB1 ILE 340 HG23 -0.03 0.05 0.02 -0.04 0.93 0.92 2iubB1 ILE 340 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 2iubB1 MET 341 H -0.08 0.09 -0.65 -0.55 8.47 7.29 2iubB1 MET 341 HA -0.32 0.14 0.61 -0.75 4.52 4.20 2iubB1 MET 341 HB2 -0.02 0.08 0.08 -0.04 2.15 2.25 2iubB1 MET 341 HB3 0.03 -0.04 -0.04 -0.04 2.03 1.94 2iubB1 MET 341 HG2 -0.09 0.42 0.17 -0.04 2.63 3.09 2iubB1 MET 341 HG3 -0.05 -0.01 0.01 -0.04 2.56 2.47 2iubB1 MET 341 HE3 -0.09 0.02 0.08 -0.04 2.10 2.06 2iubB1 VAL 342 H 0.01 0.33 -0.13 -0.55 8.24 7.90 2iubB1 VAL 342 HA 0.21 0.01 0.22 -0.75 4.13 3.82 2iubB1 VAL 342 HB 0.03 0.05 0.11 -0.04 2.12 2.27 2iubB1 VAL 342 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.92 2iubB1 VAL 342 HG23 0.05 0.05 0.09 -0.04 0.95 1.09 2iubB1 VAL 343 H -0.00 0.46 -0.50 -0.55 8.24 7.65 2iubB1 VAL 343 HA 0.02 0.09 0.74 -0.75 4.13 4.23 2iubB1 VAL 343 HB -0.00 0.12 0.16 -0.04 2.12 2.36 2iubB1 VAL 343 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 2iubB1 VAL 343 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 2iubB1 TYR 344 H 0.01 -0.02 -0.46 -0.55 8.29 7.26 2iubB1 TYR 344 HA -0.12 0.06 0.35 -0.75 4.56 4.09 2iubB1 TYR 344 HB2 -0.21 0.16 0.13 -0.04 3.06 3.10 2iubB1 TYR 344 HB3 -0.45 0.26 0.02 -0.04 2.98 2.77 2iubB1 TYR 344 HD2 -0.81 0.02 -0.07 -0.04 7.15 6.25 2iubB1 TYR 344 HE2 -0.11 -0.04 -0.01 -0.04 6.85 6.65 2iubB1 PHE 345 H -0.05 0.48 0.01 -0.55 8.34 8.23 2iubB1 PHE 345 HA -0.07 0.10 0.61 -0.75 4.62 4.51 2iubB1 PHE 345 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2iubB1 PHE 345 HB3 0.01 -0.03 0.14 -0.04 3.06 3.14 2iubB1 PHE 345 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.12 2iubB1 PHE 345 HE2 0.11 -0.00 -0.05 -0.04 7.38 7.39 2iubB1 PHE 345 HZ 0.07 0.03 -0.03 -0.04 7.32 7.34 2iubB1 LYS 346 H -0.00 -0.02 -0.63 -0.55 8.42 7.21 2iubB1 LYS 346 HA 0.03 0.22 0.50 -0.75 4.32 4.31 2iubB1 LYS 346 HB2 0.03 0.14 0.10 -0.04 1.87 2.10 2iubB1 LYS 346 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 2iubB1 LYS 346 HG2 0.01 -0.04 0.05 -0.04 1.46 1.45 2iubB1 LYS 346 HG3 0.00 -0.03 0.12 -0.04 1.46 1.52 2iubB1 LYS 346 HD2 0.01 -0.06 0.06 -0.04 1.69 1.66 2iubB1 LYS 346 HD3 0.02 0.06 0.12 -0.04 1.68 1.84 2iubB1 LYS 346 HE2 0.03 -0.02 0.05 -0.04 2.99 3.01 2iubB1 LYS 346 HE3 0.06 0.13 -0.01 -0.04 2.99 3.13 2iubB1 LYS 347 H -0.08 0.22 -0.47 -0.55 8.42 7.53 2iubB1 LYS 347 HA -0.06 0.11 0.53 -0.75 4.32 4.14 2iubB1 LYS 347 HB2 -0.10 -0.01 -0.10 -0.04 1.87 1.61 2iubB1 LYS 347 HB3 -0.27 0.21 0.17 -0.04 1.79 1.86 2iubB1 LYS 347 HG2 -0.14 -0.02 0.13 -0.04 1.46 1.39 2iubB1 LYS 347 HG3 -0.08 -0.02 0.06 -0.04 1.46 1.39 2iubB1 LYS 347 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 2iubB1 LYS 347 HD3 -0.16 0.04 0.07 -0.04 1.68 1.58 2iubB1 LYS 347 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 2iubB1 LYS 347 HE3 -0.13 -0.00 0.06 -0.04 2.99 2.89 2iubB1 LYS 348 H -0.03 0.35 -0.20 -0.55 8.42 7.99 2iubB1 LYS 348 HA -0.02 0.02 0.24 -0.75 4.32 3.80 2iubB1 LYS 348 HB2 -0.07 0.39 0.62 -0.04 1.87 2.77 2iubB1 LYS 348 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2iubB1 LYS 348 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 2iubB1 LYS 348 HG3 -0.01 0.04 0.10 -0.04 1.46 1.54 2iubB1 LYS 348 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 2iubB1 LYS 348 HD3 0.04 0.09 0.06 -0.04 1.68 1.83 2iubB1 LYS 348 HE2 0.04 -0.23 0.12 -0.04 2.99 2.88 2iubB1 LYS 348 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 2iubB1 LYS 349 H 0.02 0.12 0.02 -0.55 8.42 8.02 2iubB1 LYS 349 HA -0.02 0.03 0.18 -0.75 4.32 3.76 2iubB1 LYS 349 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 2iubB1 LYS 349 HB3 0.05 0.27 -0.07 -0.04 1.79 1.99 2iubB1 LYS 349 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 2iubB1 LYS 349 HG3 -0.11 -0.02 0.03 -0.04 1.46 1.32 2iubB1 LYS 349 HD2 -0.00 0.02 0.08 -0.04 1.69 1.75 2iubB1 LYS 349 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.60 2iubB1 LYS 349 HE2 0.00 -0.08 0.04 -0.04 2.99 2.92 2iubB1 LYS 349 HE3 0.06 0.20 0.11 -0.04 2.99 3.32