============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 22 0.840 25.590 23.057 66.026 -99.200 -91.000 TYR 30 0.840 21.544 44.592 55.467 -99.200 -91.000 PHE 43 1.000 22.235 40.121 69.520 -99.200 -91.000 HIS 71 0.900 27.051 36.154 54.516 -99.200 -91.000 TYR 75 0.840 40.076 41.775 57.341 -99.200 -91.000 TYR 89 0.840 39.407 34.621 69.886 -99.200 -91.000 PHE 104 1.000 33.385 40.320 38.631 -99.200 -91.000 HIS 117 0.900 35.000 46.593 28.288 -99.200 -91.000 TYR 118 0.840 34.467 50.241 22.334 -99.200 -91.000 PHE 122 1.000 32.405 48.696 16.650 -99.200 -91.000 TRP 128 1.040 31.907 43.161 12.164 -99.200 -91.000 TRP6 128 1.020 31.331 40.904 12.595 -99.200 -91.000 HIS 131 0.900 39.351 41.491 8.536 -99.200 -91.000 TRP 135 1.040 40.655 42.110 12.318 -99.200 -91.000 TRP6 135 1.020 42.385 40.606 12.908 -99.200 -91.000 PHE 138 1.000 38.229 47.162 17.836 -99.200 -91.000 TYR 145 0.840 52.568 34.294 25.684 -99.200 -91.000 PHE 168 1.000 44.626 33.511 31.123 -99.200 -91.000 TYR 173 0.840 57.949 41.802 37.849 -99.200 -91.000 TYR 174 0.840 54.884 38.358 46.609 -99.200 -91.000 TRP 175 1.040 54.686 45.326 49.402 -99.200 -91.000 TRP6 175 1.020 52.832 45.935 50.731 -99.200 -91.000 HIS 178 0.900 51.923 40.343 57.628 -99.200 -91.000 TYR 191 0.840 58.699 41.501 49.142 -99.200 -91.000 TYR 215 0.840 42.882 57.052 52.689 -99.200 -91.000 HIS 216 0.900 43.309 58.224 48.677 -99.200 -91.000 TYR 230 0.840 46.729 47.817 29.792 -99.200 -91.000 TYR 257 0.840 40.544 52.140 38.368 -99.200 -91.000 PHE 262 1.000 33.039 51.998 40.797 -99.200 -91.000 HIS 270 0.900 33.600 57.776 38.528 -99.200 -91.000 PHE 273 1.000 28.895 55.543 35.481 -99.200 -91.000 TYR 275 0.840 37.211 59.182 29.742 -99.200 -91.000 TRP 277 1.040 40.074 51.519 23.835 -99.200 -91.000 TRP6 277 1.020 39.707 49.880 22.165 -99.200 -91.000 HIS 284 0.900 31.904 45.811 46.583 -99.200 -91.000 TYR 285 0.840 28.653 41.536 38.864 -99.200 -91.000 PHE 298 1.000 25.314 25.878 54.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0iB1 MET 1 HA 0.03 -0.10 -0.28 -0.75 4.52 3.42 2d0iB1 MET 1 HB2 0.00 -0.05 -0.02 -0.04 2.15 2.05 2d0iB1 MET 1 HB3 0.01 -0.06 0.08 -0.04 2.03 2.03 2d0iB1 MET 1 HG2 -0.02 0.05 -0.08 -0.04 2.63 2.54 2d0iB1 MET 1 HG3 -0.00 -0.10 -0.05 -0.04 2.56 2.37 2d0iB1 MET 1 HE3 -0.00 -0.08 0.04 -0.04 2.10 2.02 2d0iB1 ARG 2 H 0.05 0.32 0.15 -0.55 8.46 8.43 2d0iB1 ARG 2 HA 0.02 0.09 0.86 -0.75 4.34 4.56 2d0iB1 ARG 2 HB2 0.03 -0.05 0.08 -0.04 1.90 1.91 2d0iB1 ARG 2 HB3 0.04 0.06 0.23 -0.04 1.80 2.09 2d0iB1 ARG 2 HG2 0.02 0.09 0.07 -0.04 1.67 1.80 2d0iB1 ARG 2 HG3 0.02 -0.03 -0.20 -0.04 1.67 1.43 2d0iB1 ARG 2 HD2 0.01 -0.04 0.04 -0.04 3.22 3.20 2d0iB1 ARG 2 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2d0iB1 PRO 3 HA 0.04 0.08 0.53 -0.51 4.44 4.58 2d0iB1 PRO 3 HB2 0.04 -0.05 -0.07 -0.04 2.28 2.16 2d0iB1 PRO 3 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2d0iB1 PRO 3 HG2 0.03 -0.00 0.02 -0.04 2.03 2.04 2d0iB1 PRO 3 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2d0iB1 PRO 3 HD2 0.06 0.29 0.34 -0.04 3.68 4.33 2d0iB1 PRO 3 HD3 0.05 0.11 0.29 -0.04 3.65 4.06 2d0iB1 LYS 4 H 0.08 0.14 0.29 -0.55 8.42 8.37 2d0iB1 LYS 4 HA 0.10 0.30 0.96 -0.75 4.32 4.92 2d0iB1 LYS 4 HB2 0.13 0.10 0.30 -0.04 1.87 2.37 2d0iB1 LYS 4 HB3 0.25 -0.05 -0.02 -0.04 1.79 1.93 2d0iB1 LYS 4 HG2 0.07 -0.00 -0.04 -0.04 1.46 1.45 2d0iB1 LYS 4 HG3 0.05 0.08 -0.00 -0.04 1.46 1.55 2d0iB1 LYS 4 HD2 0.02 0.09 0.07 -0.04 1.69 1.83 2d0iB1 LYS 4 HD3 0.06 -0.08 -0.02 -0.04 1.68 1.59 2d0iB1 LYS 4 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2d0iB1 LYS 4 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2d0iB1 VAL 5 H 0.05 0.74 0.30 -0.55 8.24 8.79 2d0iB1 VAL 5 HA -0.04 0.30 1.16 -0.75 4.13 4.79 2d0iB1 VAL 5 HB -0.03 0.02 -0.06 -0.04 2.12 2.01 2d0iB1 VAL 5 HG13 -0.09 -0.04 -0.41 -0.04 0.97 0.39 2d0iB1 VAL 5 HG23 0.01 0.00 -0.34 -0.04 0.95 0.59 2d0iB1 GLY 6 H -0.56 0.59 0.38 -0.55 8.43 8.29 2d0iB1 GLY 6 HA2 -0.82 0.28 0.97 -0.51 4.01 3.93 2d0iB1 GLY 6 HA3 -1.58 0.00 0.35 -0.51 4.01 2.28 2d0iB1 VAL 7 H -0.25 0.71 0.33 -0.55 8.24 8.49 2d0iB1 VAL 7 HA -0.15 0.02 0.84 -0.75 4.13 4.08 2d0iB1 VAL 7 HB -0.13 0.00 0.15 -0.04 2.12 2.10 2d0iB1 VAL 7 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.71 2d0iB1 VAL 7 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.71 2d0iB1 LEU 8 H -0.15 0.63 0.33 -0.55 8.37 8.63 2d0iB1 LEU 8 HA -0.19 0.44 0.90 -0.75 4.35 4.75 2d0iB1 LEU 8 HB2 -0.09 -0.10 0.22 -0.04 1.64 1.62 2d0iB1 LEU 8 HB3 -0.09 -0.01 0.26 -0.04 1.64 1.76 2d0iB1 LEU 8 HG -0.12 0.15 -0.01 -0.04 1.64 1.63 2d0iB1 LEU 8 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2d0iB1 LEU 8 HD23 -0.12 -0.00 -0.33 -0.04 0.89 0.40 2d0iB1 LEU 9 H -0.26 0.24 -0.15 -0.55 8.37 7.65 2d0iB1 LEU 9 HA -1.11 0.11 0.72 -0.75 4.35 3.32 2d0iB1 LEU 9 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 2d0iB1 LEU 9 HB3 -0.15 -0.07 -0.18 -0.04 1.64 1.20 2d0iB1 LEU 9 HG -0.30 0.04 -0.64 -0.04 1.64 0.69 2d0iB1 LEU 9 HD13 -0.55 0.00 -0.14 -0.04 0.93 0.21 2d0iB1 LEU 9 HD23 -0.16 -0.04 -0.28 -0.04 0.89 0.37 2d0iB1 LYS 10 H -0.05 0.14 0.09 -0.55 8.42 8.05 2d0iB1 LYS 10 HA -0.11 0.13 0.61 -0.75 4.32 4.20 2d0iB1 LYS 10 HB2 0.07 0.01 0.08 -0.04 1.87 1.99 2d0iB1 LYS 10 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 2d0iB1 LYS 10 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 2d0iB1 LYS 10 HG3 -0.02 0.00 -0.20 -0.04 1.46 1.20 2d0iB1 LYS 10 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 2d0iB1 LYS 10 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2d0iB1 LYS 10 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2d0iB1 LYS 10 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.93 2d0iB1 MET 11 H -0.10 0.24 0.15 -0.55 8.47 8.21 2d0iB1 MET 11 HA -0.13 0.17 0.92 -0.75 4.52 4.73 2d0iB1 MET 11 HB2 -0.08 0.05 -0.02 -0.04 2.15 2.05 2d0iB1 MET 11 HB3 -0.06 -0.03 -0.00 -0.04 2.03 1.90 2d0iB1 MET 11 HG2 -0.30 0.00 -0.18 -0.04 2.63 2.12 2d0iB1 MET 11 HG3 -0.18 0.03 -0.33 -0.04 2.56 2.04 2d0iB1 MET 11 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.11 2d0iB1 LYS 12 H -0.04 0.10 0.14 -0.55 8.42 8.06 2d0iB1 LYS 12 HA -0.04 0.14 0.47 -0.75 4.32 4.13 2d0iB1 LYS 12 HB2 -0.12 -0.07 0.14 -0.04 1.87 1.79 2d0iB1 LYS 12 HB3 -0.06 -0.02 0.10 -0.04 1.79 1.77 2d0iB1 LYS 12 HG2 -0.02 0.07 0.00 -0.04 1.46 1.48 2d0iB1 LYS 12 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2d0iB1 LYS 12 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2d0iB1 LYS 12 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2d0iB1 LYS 12 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2d0iB1 LYS 12 HE3 0.00 0.04 -0.03 -0.04 2.99 2.97 2d0iB1 ARG 13 H -0.03 0.19 0.19 -0.55 8.46 8.26 2d0iB1 ARG 13 HA -0.03 0.14 0.37 -0.75 4.34 4.07 2d0iB1 ARG 13 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 2d0iB1 ARG 13 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.85 2d0iB1 ARG 13 HG2 0.01 -0.00 -0.29 -0.04 1.67 1.34 2d0iB1 ARG 13 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 2d0iB1 ARG 13 HD2 0.00 0.05 -0.03 -0.04 3.22 3.21 2d0iB1 ARG 13 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 2d0iB1 GLU 14 H -0.03 0.07 -0.15 -0.55 8.60 7.94 2d0iB1 GLU 14 HA 0.06 0.14 0.37 -0.75 4.29 4.11 2d0iB1 GLU 14 HB2 -0.06 -0.06 0.04 -0.04 2.09 1.97 2d0iB1 GLU 14 HB3 0.28 0.08 -0.00 -0.04 1.99 2.31 2d0iB1 GLU 14 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 2d0iB1 GLU 14 HG3 0.08 0.08 0.02 -0.04 2.34 2.48 2d0iB1 ALA 15 H -0.25 0.09 -0.25 -0.55 8.40 7.45 2d0iB1 ALA 15 HA -0.32 0.09 0.37 -0.75 4.34 3.73 2d0iB1 ALA 15 HB3 -0.31 0.05 -0.05 -0.04 1.41 1.05 2d0iB1 LEU 16 H -0.06 0.39 -0.23 -0.55 8.37 7.92 2d0iB1 LEU 16 HA -0.01 0.04 0.36 -0.75 4.35 3.98 2d0iB1 LEU 16 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 2d0iB1 LEU 16 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.54 2d0iB1 LEU 16 HG -0.05 -0.06 -0.16 -0.04 1.64 1.33 2d0iB1 LEU 16 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2d0iB1 LEU 16 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.75 2d0iB1 GLU 17 H 0.01 0.60 -0.09 -0.55 8.60 8.57 2d0iB1 GLU 17 HA 0.01 0.06 0.41 -0.75 4.29 4.01 2d0iB1 GLU 17 HB2 0.05 0.05 0.14 -0.04 2.09 2.29 2d0iB1 GLU 17 HB3 0.03 0.01 -0.03 -0.04 1.99 1.95 2d0iB1 GLU 17 HG2 0.01 0.11 0.01 -0.04 2.34 2.44 2d0iB1 GLU 17 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.24 2d0iB1 GLU 18 H 0.11 0.41 -0.26 -0.55 8.60 8.30 2d0iB1 GLU 18 HA 0.11 0.03 0.39 -0.75 4.29 4.07 2d0iB1 GLU 18 HB2 0.35 -0.01 0.13 -0.04 2.09 2.53 2d0iB1 GLU 18 HB3 0.23 0.13 0.18 -0.04 1.99 2.49 2d0iB1 GLU 18 HG2 0.31 -0.08 -0.00 -0.04 2.34 2.52 2d0iB1 GLU 18 HG3 0.23 0.03 -0.19 -0.04 2.34 2.37 2d0iB1 LEU 19 H 0.08 0.42 -0.21 -0.55 8.37 8.11 2d0iB1 LEU 19 HA 0.14 0.01 0.39 -0.75 4.35 4.14 2d0iB1 LEU 19 HB2 0.05 -0.08 0.07 -0.04 1.64 1.64 2d0iB1 LEU 19 HB3 0.03 0.13 0.14 -0.04 1.64 1.90 2d0iB1 LEU 19 HG 0.03 0.10 -0.33 -0.04 1.64 1.40 2d0iB1 LEU 19 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2d0iB1 LEU 19 HD23 -0.02 -0.04 -0.13 -0.04 0.89 0.67 2d0iB1 LYS 20 H 0.03 0.42 -0.19 -0.55 8.42 8.13 2d0iB1 LYS 20 HA 0.01 0.32 0.52 -0.75 4.32 4.41 2d0iB1 LYS 20 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2d0iB1 LYS 20 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.81 2d0iB1 LYS 20 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.48 2d0iB1 LYS 20 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 2d0iB1 LYS 20 HD2 -0.00 -0.06 -0.10 -0.04 1.69 1.49 2d0iB1 LYS 20 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2d0iB1 LYS 20 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2d0iB1 LYS 20 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 2d0iB1 LYS 21 H -0.04 0.31 -0.52 -0.55 8.42 7.61 2d0iB1 LYS 21 HA -0.17 0.02 0.48 -0.75 4.32 3.89 2d0iB1 LYS 21 HB2 -0.45 0.16 0.12 -0.04 1.87 1.67 2d0iB1 LYS 21 HB3 -0.61 -0.07 0.04 -0.04 1.79 1.11 2d0iB1 LYS 21 HG2 -0.13 -0.07 0.03 -0.04 1.46 1.25 2d0iB1 LYS 21 HG3 -0.07 0.24 0.09 -0.04 1.46 1.68 2d0iB1 LYS 21 HD2 -0.01 0.02 0.09 -0.04 1.69 1.74 2d0iB1 LYS 21 HD3 -0.16 -0.03 0.02 -0.04 1.68 1.47 2d0iB1 LYS 21 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2d0iB1 LYS 21 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 2d0iB1 TYR 22 H 0.04 0.23 -0.20 -0.55 8.29 7.81 2d0iB1 TYR 22 HA 0.01 0.26 0.96 -0.75 4.56 5.03 2d0iB1 TYR 22 HB2 0.01 0.01 0.03 -0.04 3.06 3.07 2d0iB1 TYR 22 HB3 0.00 -0.03 0.07 -0.04 2.98 2.98 2d0iB1 TYR 22 HD2 0.01 0.07 0.00 -0.04 7.15 7.19 2d0iB1 TYR 22 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 2d0iB1 ALA 23 H 0.07 0.33 0.08 -0.55 8.40 8.34 2d0iB1 ALA 23 HA 0.06 0.12 0.71 -0.75 4.34 4.47 2d0iB1 ALA 23 HB3 0.06 0.01 -0.17 -0.04 1.41 1.27 2d0iB1 ASP 24 H 0.04 0.56 0.09 -0.55 8.40 8.54 2d0iB1 ASP 24 HA 0.02 0.04 0.61 -0.75 4.63 4.55 2d0iB1 ASP 24 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 2d0iB1 ASP 24 HB3 0.04 -0.06 0.01 -0.04 2.70 2.65 2d0iB1 VAL 25 H 0.02 0.15 0.21 -0.55 8.24 8.06 2d0iB1 VAL 25 HA -0.01 0.29 1.11 -0.75 4.13 4.76 2d0iB1 VAL 25 HB -0.01 -0.05 0.02 -0.04 2.12 2.04 2d0iB1 VAL 25 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.67 2d0iB1 VAL 25 HG23 -0.00 0.06 -0.26 -0.04 0.95 0.71 2d0iB1 GLU 26 H -0.09 0.68 0.36 -0.55 8.60 9.01 2d0iB1 GLU 26 HA 0.02 0.13 0.87 -0.75 4.29 4.55 2d0iB1 GLU 26 HB2 0.18 0.07 -0.10 -0.04 2.09 2.20 2d0iB1 GLU 26 HB3 0.14 0.02 0.04 -0.04 1.99 2.14 2d0iB1 GLU 26 HG2 0.26 -0.07 -0.22 -0.04 2.34 2.27 2d0iB1 GLU 26 HG3 0.07 0.04 -0.23 -0.04 2.34 2.18 2d0iB1 ILE 27 H -0.02 0.20 0.12 -0.55 8.25 8.00 2d0iB1 ILE 27 HA -0.11 0.24 0.95 -0.75 4.18 4.51 2d0iB1 ILE 27 HB -0.04 -0.00 0.15 -0.04 1.89 1.95 2d0iB1 ILE 27 HG12 -0.08 0.00 -0.05 -0.04 1.49 1.32 2d0iB1 ILE 27 HG13 -0.05 -0.00 -0.11 -0.04 1.21 1.01 2d0iB1 ILE 27 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2d0iB1 ILE 27 HD13 -0.05 -0.00 -0.02 -0.04 0.88 0.77 2d0iB1 ILE 28 H -0.12 0.74 0.15 -0.55 8.25 8.48 2d0iB1 ILE 28 HA -0.02 0.11 0.72 -0.75 4.18 4.23 2d0iB1 ILE 28 HB -0.03 -0.02 0.03 -0.04 1.89 1.83 2d0iB1 ILE 28 HG12 0.05 0.11 -0.24 -0.04 1.49 1.36 2d0iB1 ILE 28 HG13 0.03 -0.04 -0.62 -0.04 1.21 0.53 2d0iB1 ILE 28 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.77 2d0iB1 ILE 28 HD13 0.21 0.00 -0.14 -0.04 0.88 0.92 2d0iB1 LEU 29 H -0.07 0.15 -0.08 -0.55 8.37 7.82 2d0iB1 LEU 29 HA -0.37 -0.01 0.24 -0.75 4.35 3.46 2d0iB1 LEU 29 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 2d0iB1 LEU 29 HB3 -0.06 -0.00 -0.11 -0.04 1.64 1.43 2d0iB1 LEU 29 HG -0.08 0.02 -0.10 -0.04 1.64 1.44 2d0iB1 LEU 29 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2d0iB1 LEU 29 HD23 -0.23 -0.02 -0.30 -0.04 0.89 0.30 2d0iB1 TYR 30 H -0.64 0.42 0.19 -0.55 8.29 7.71 2d0iB1 TYR 30 HA -0.01 0.04 0.44 -0.75 4.56 4.28 2d0iB1 TYR 30 HB2 -0.01 0.05 -0.03 -0.04 3.06 3.03 2d0iB1 TYR 30 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 2d0iB1 TYR 30 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2d0iB1 TYR 30 HE2 -0.04 -0.03 0.04 -0.04 6.85 6.78 2d0iB1 PRO 31 HA 0.05 0.09 0.55 -0.51 4.44 4.62 2d0iB1 PRO 31 HB2 0.04 -0.05 -0.09 -0.04 2.28 2.14 2d0iB1 PRO 31 HB3 0.03 0.06 -0.12 -0.04 2.02 1.95 2d0iB1 PRO 31 HG2 0.04 -0.04 -0.03 -0.04 2.03 1.96 2d0iB1 PRO 31 HG3 0.02 0.06 -0.04 -0.04 2.03 2.03 2d0iB1 PRO 31 HD2 0.00 0.00 0.20 -0.04 3.68 3.85 2d0iB1 PRO 31 HD3 -0.04 0.40 -0.13 -0.04 3.65 3.84 2d0iB1 SER 32 H 0.04 0.08 0.18 -0.55 8.46 8.21 2d0iB1 SER 32 HA 0.04 0.20 0.58 -0.75 4.49 4.56 2d0iB1 SER 32 HB2 0.03 -0.02 0.19 -0.04 3.95 4.10 2d0iB1 SER 32 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 2d0iB1 GLY 33 H 0.03 0.19 0.19 -0.55 8.43 8.29 2d0iB1 GLY 33 HA2 0.03 0.14 0.40 -0.51 4.01 4.07 2d0iB1 GLY 33 HA3 0.03 0.05 0.36 -0.51 4.01 3.94 2d0iB1 GLU 34 H 0.02 0.07 -0.12 -0.55 8.60 8.03 2d0iB1 GLU 34 HA 0.02 0.14 0.42 -0.75 4.29 4.11 2d0iB1 GLU 34 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 2d0iB1 GLU 34 HB3 0.01 0.10 -0.06 -0.04 1.99 2.00 2d0iB1 GLU 34 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2d0iB1 GLU 34 HG3 0.01 -0.08 -0.00 -0.04 2.34 2.23 2d0iB1 GLU 35 H 0.03 -0.02 -0.30 -0.55 8.60 7.76 2d0iB1 GLU 35 HA 0.02 0.13 0.41 -0.75 4.29 4.10 2d0iB1 GLU 35 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 2d0iB1 GLU 35 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 2d0iB1 GLU 35 HG2 0.02 0.09 0.02 -0.04 2.34 2.43 2d0iB1 GLU 35 HG3 0.02 -0.10 0.03 -0.04 2.34 2.26 2d0iB1 LEU 36 H 0.04 0.58 -0.17 -0.55 8.37 8.27 2d0iB1 LEU 36 HA 0.07 0.08 0.41 -0.75 4.35 4.15 2d0iB1 LEU 36 HB2 0.05 0.03 -0.04 -0.04 1.64 1.64 2d0iB1 LEU 36 HB3 0.05 0.03 0.05 -0.04 1.64 1.72 2d0iB1 LEU 36 HG 0.07 0.00 -0.24 -0.04 1.64 1.43 2d0iB1 LEU 36 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.98 2d0iB1 LEU 36 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 2d0iB1 LYS 37 H 0.03 0.55 -0.09 -0.55 8.42 8.36 2d0iB1 LYS 37 HA 0.03 0.09 0.45 -0.75 4.32 4.13 2d0iB1 LYS 37 HB2 0.02 0.07 0.16 -0.04 1.87 2.07 2d0iB1 LYS 37 HB3 0.02 -0.08 0.08 -0.04 1.79 1.77 2d0iB1 LYS 37 HG2 0.02 0.06 0.14 -0.04 1.46 1.63 2d0iB1 LYS 37 HG3 0.01 0.04 -0.21 -0.04 1.46 1.26 2d0iB1 LYS 37 HD2 0.01 0.08 -0.03 -0.04 1.69 1.71 2d0iB1 LYS 37 HD3 0.01 -0.13 -0.14 -0.04 1.68 1.39 2d0iB1 LYS 37 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 2d0iB1 LYS 37 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2d0iB1 GLY 38 H 0.02 0.22 -0.69 -0.55 8.43 7.43 2d0iB1 GLY 38 HA2 -0.00 0.08 0.47 -0.51 4.01 4.04 2d0iB1 GLY 38 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2d0iB1 VAL 39 H 0.02 0.27 -0.21 -0.55 8.24 7.77 2d0iB1 VAL 39 HA -0.08 0.23 0.98 -0.75 4.13 4.50 2d0iB1 VAL 39 HB -0.04 -0.04 0.05 -0.04 2.12 2.06 2d0iB1 VAL 39 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 2d0iB1 VAL 39 HG23 0.14 0.02 -0.06 -0.04 0.95 1.01 2d0iB1 ILE 40 H 0.02 0.53 0.10 -0.55 8.25 8.35 2d0iB1 ILE 40 HA 0.15 -0.03 0.28 -0.75 4.18 3.83 2d0iB1 ILE 40 HB 0.08 0.01 -0.00 -0.04 1.89 1.93 2d0iB1 ILE 40 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 2d0iB1 ILE 40 HG13 0.07 0.04 -0.15 -0.04 1.21 1.13 2d0iB1 ILE 40 HG23 0.02 0.11 -0.17 -0.04 0.93 0.85 2d0iB1 ILE 40 HD13 0.20 -0.03 -0.05 -0.04 0.88 0.96 2d0iB1 GLY 41 H -0.10 0.08 -0.62 -0.55 8.43 7.25 2d0iB1 GLY 41 HA2 -0.05 0.06 0.48 -0.51 4.01 3.99 2d0iB1 GLY 41 HA3 -0.08 0.02 0.30 -0.51 4.01 3.74 2d0iB1 ARG 42 H -0.45 0.45 -0.22 -0.55 8.46 7.69 2d0iB1 ARG 42 HA -0.19 0.13 0.57 -0.75 4.34 4.10 2d0iB1 ARG 42 HB2 -0.96 -0.01 -0.06 -0.04 1.90 0.83 2d0iB1 ARG 42 HB3 -0.26 -0.03 0.08 -0.04 1.80 1.55 2d0iB1 ARG 42 HG2 -0.18 -0.03 -0.00 -0.04 1.67 1.42 2d0iB1 ARG 42 HG3 -0.30 0.01 0.06 -0.04 1.67 1.39 2d0iB1 ARG 42 HD2 -0.47 0.03 0.02 -0.04 3.22 2.75 2d0iB1 ARG 42 HD3 -0.18 -0.04 -0.01 -0.04 3.22 2.95 2d0iB1 PHE 43 H -0.31 0.28 -0.32 -0.55 8.34 7.43 2d0iB1 PHE 43 HA 0.01 0.22 0.97 -0.75 4.62 5.06 2d0iB1 PHE 43 HB2 0.01 0.01 -0.02 -0.04 3.15 3.11 2d0iB1 PHE 43 HB3 0.01 0.09 0.08 -0.04 3.06 3.20 2d0iB1 PHE 43 HD2 0.00 0.05 -0.30 -0.04 7.28 6.99 2d0iB1 PHE 43 HE2 -0.00 -0.02 -0.23 -0.04 7.38 7.08 2d0iB1 PHE 43 HZ -0.01 -0.03 -0.14 -0.04 7.32 7.10 2d0iB1 ASP 44 H 0.17 0.61 0.44 -0.55 8.40 9.07 2d0iB1 ASP 44 HA 0.06 0.52 0.63 -0.75 4.63 5.09 2d0iB1 ASP 44 HB2 0.06 -0.05 0.20 -0.04 2.71 2.88 2d0iB1 ASP 44 HB3 0.04 0.02 0.16 -0.04 2.70 2.88 2d0iB1 GLY 45 H 0.12 0.32 0.23 -0.55 8.43 8.54 2d0iB1 GLY 45 HA2 0.05 0.18 0.74 -0.51 4.01 4.47 2d0iB1 GLY 45 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 2d0iB1 ILE 46 H 0.01 0.48 0.39 -0.55 8.25 8.58 2d0iB1 ILE 46 HA -0.15 0.21 1.02 -0.75 4.18 4.51 2d0iB1 ILE 46 HB -0.07 0.03 0.05 -0.04 1.89 1.86 2d0iB1 ILE 46 HG12 0.03 0.09 0.06 -0.04 1.49 1.63 2d0iB1 ILE 46 HG13 0.01 -0.12 -0.11 -0.04 1.21 0.95 2d0iB1 ILE 46 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2d0iB1 ILE 46 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.74 2d0iB1 ILE 47 H -0.10 0.54 0.38 -0.55 8.25 8.51 2d0iB1 ILE 47 HA 0.01 0.35 1.01 -0.75 4.18 4.80 2d0iB1 ILE 47 HB -0.05 -0.12 0.12 -0.04 1.89 1.79 2d0iB1 ILE 47 HG12 0.00 0.10 -0.16 -0.04 1.49 1.39 2d0iB1 ILE 47 HG13 -0.04 -0.00 -0.28 -0.04 1.21 0.84 2d0iB1 ILE 47 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 2d0iB1 ILE 47 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 2d0iB1 VAL 48 H 0.04 0.55 0.31 -0.55 8.24 8.59 2d0iB1 VAL 48 HA -0.03 0.09 0.89 -0.75 4.13 4.33 2d0iB1 VAL 48 HB 0.01 0.05 -0.31 -0.04 2.12 1.82 2d0iB1 VAL 48 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 2d0iB1 VAL 48 HG23 0.04 0.09 -0.00 -0.04 0.95 1.03 2d0iB1 SER 49 H 0.05 0.19 0.15 -0.55 8.46 8.30 2d0iB1 SER 49 HA 0.08 0.22 0.80 -0.75 4.49 4.85 2d0iB1 SER 49 HB2 0.08 0.06 0.14 -0.04 3.95 4.20 2d0iB1 SER 49 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 2d0iB1 PRO 50 HA 0.06 0.06 0.28 -0.51 4.44 4.33 2d0iB1 PRO 50 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 2d0iB1 PRO 50 HB3 0.05 -0.04 0.05 -0.04 2.02 2.05 2d0iB1 PRO 50 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2d0iB1 PRO 50 HG3 0.06 0.05 0.03 -0.04 2.03 2.12 2d0iB1 PRO 50 HD2 0.04 0.13 0.18 -0.04 3.68 3.99 2d0iB1 PRO 50 HD3 0.07 0.20 0.16 -0.04 3.65 4.04 2d0iB1 THR 51 H 0.06 0.01 -0.44 -0.55 8.28 7.36 2d0iB1 THR 51 HA 0.03 0.12 0.50 -0.75 4.39 4.29 2d0iB1 THR 51 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 2d0iB1 THR 51 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 2d0iB1 THR 52 H 0.09 0.35 -0.09 -0.55 8.28 8.08 2d0iB1 THR 52 HA 0.07 0.13 0.68 -0.75 4.39 4.51 2d0iB1 THR 52 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 2d0iB1 THR 52 HG23 0.04 0.03 -0.18 -0.04 1.22 1.07 2d0iB1 LYS 53 H 0.05 0.14 0.15 -0.55 8.42 8.20 2d0iB1 LYS 53 HA 0.05 0.29 0.78 -0.75 4.32 4.68 2d0iB1 LYS 53 HB2 0.04 -0.11 0.14 -0.04 1.87 1.90 2d0iB1 LYS 53 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 2d0iB1 LYS 53 HG2 0.04 0.10 0.04 -0.04 1.46 1.60 2d0iB1 LYS 53 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 2d0iB1 LYS 53 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2d0iB1 LYS 53 HD3 0.05 0.09 -0.37 -0.04 1.68 1.41 2d0iB1 LYS 53 HE2 0.04 0.16 -0.04 -0.04 2.99 3.11 2d0iB1 LYS 53 HE3 0.04 -0.08 -0.02 -0.04 2.99 2.89 2d0iB1 ILE 54 H 0.05 0.69 0.25 -0.55 8.25 8.69 2d0iB1 ILE 54 HA 0.04 0.09 0.71 -0.75 4.18 4.27 2d0iB1 ILE 54 HB 0.05 -0.10 0.22 -0.04 1.89 2.01 2d0iB1 ILE 54 HG12 0.05 0.10 -0.17 -0.04 1.49 1.43 2d0iB1 ILE 54 HG13 0.05 -0.00 -0.12 -0.04 1.21 1.09 2d0iB1 ILE 54 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2d0iB1 ILE 54 HD13 0.04 0.02 -0.23 -0.04 0.88 0.67 2d0iB1 THR 55 H 0.03 0.18 0.13 -0.55 8.28 8.07 2d0iB1 THR 55 HA 0.03 0.22 0.87 -0.75 4.39 4.76 2d0iB1 THR 55 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 2d0iB1 THR 55 HG23 0.03 0.07 -0.18 -0.04 1.22 1.10 2d0iB1 ARG 56 H 0.02 0.19 0.16 -0.55 8.46 8.28 2d0iB1 ARG 56 HA 0.02 0.14 0.36 -0.75 4.34 4.11 2d0iB1 ARG 56 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 2d0iB1 ARG 56 HB3 0.01 0.00 0.07 -0.04 1.80 1.84 2d0iB1 ARG 56 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 2d0iB1 ARG 56 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2d0iB1 ARG 56 HD2 0.01 0.05 -0.03 -0.04 3.22 3.20 2d0iB1 ARG 56 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 2d0iB1 GLU 57 H 0.02 0.01 -0.18 -0.55 8.60 7.90 2d0iB1 GLU 57 HA 0.01 0.14 0.32 -0.75 4.29 4.01 2d0iB1 GLU 57 HB2 0.01 0.02 0.06 -0.04 2.09 2.15 2d0iB1 GLU 57 HB3 0.02 -0.11 0.03 -0.04 1.99 1.89 2d0iB1 GLU 57 HG2 0.02 0.06 -0.35 -0.04 2.34 2.03 2d0iB1 GLU 57 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 2d0iB1 VAL 58 H 0.02 -0.03 -0.33 -0.55 8.24 7.36 2d0iB1 VAL 58 HA 0.03 0.12 0.53 -0.75 4.13 4.05 2d0iB1 VAL 58 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 2d0iB1 VAL 58 HG13 0.05 0.03 -0.22 -0.04 0.97 0.78 2d0iB1 VAL 58 HG23 0.03 0.02 0.08 -0.04 0.95 1.04 2d0iB1 LEU 59 H 0.03 0.51 -0.05 -0.55 8.37 8.30 2d0iB1 LEU 59 HA 0.03 0.09 0.33 -0.75 4.35 4.05 2d0iB1 LEU 59 HB2 0.02 -0.06 0.00 -0.04 1.64 1.57 2d0iB1 LEU 59 HB3 0.02 0.10 -0.06 -0.04 1.64 1.66 2d0iB1 LEU 59 HG 0.03 0.03 -0.15 -0.04 1.64 1.50 2d0iB1 LEU 59 HD13 0.03 -0.02 -0.25 -0.04 0.93 0.65 2d0iB1 LEU 59 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 2d0iB1 GLU 60 H 0.02 0.32 -0.46 -0.55 8.60 7.93 2d0iB1 GLU 60 HA 0.01 0.04 0.35 -0.75 4.29 3.94 2d0iB1 GLU 60 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2d0iB1 GLU 60 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 2d0iB1 GLU 60 HG2 0.01 0.04 -0.12 -0.04 2.34 2.22 2d0iB1 GLU 60 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2d0iB1 ASN 61 H 0.01 0.27 -0.30 -0.55 8.53 7.97 2d0iB1 ASN 61 HA 0.00 0.16 0.72 -0.75 4.76 4.89 2d0iB1 ASN 61 HB2 0.00 0.07 0.12 -0.04 2.88 3.03 2d0iB1 ASN 61 HB3 -0.01 -0.06 0.19 -0.04 2.79 2.87 2d0iB1 ASN 61 HD21 0.00 -0.13 -0.02 -0.04 7.03 6.84 2d0iB1 ASN 61 HD22 0.00 0.59 0.12 -0.04 7.74 8.41 2d0iB1 ALA 62 H 0.02 0.44 -0.61 -0.55 8.40 7.69 2d0iB1 ALA 62 HA 0.02 0.12 0.37 -0.75 4.34 4.10 2d0iB1 ALA 62 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2d0iB1 GLU 63 H -0.00 0.35 -0.32 -0.55 8.60 8.08 2d0iB1 GLU 63 HA 0.01 0.05 0.27 -0.75 4.29 3.87 2d0iB1 GLU 63 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 2d0iB1 GLU 63 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 2d0iB1 GLU 63 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 2d0iB1 GLU 63 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2d0iB1 ARG 64 H 0.00 0.13 -0.12 -0.55 8.46 7.92 2d0iB1 ARG 64 HA 0.02 0.19 0.74 -0.75 4.34 4.53 2d0iB1 ARG 64 HB2 0.01 0.10 -0.23 -0.04 1.90 1.74 2d0iB1 ARG 64 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 2d0iB1 ARG 64 HG2 -0.00 -0.03 -0.05 -0.04 1.67 1.54 2d0iB1 ARG 64 HG3 -0.01 -0.14 -0.07 -0.04 1.67 1.41 2d0iB1 ARG 64 HD2 -0.03 -0.12 0.01 -0.04 3.22 3.05 2d0iB1 ARG 64 HD3 -0.04 0.43 0.09 -0.04 3.22 3.66 2d0iB1 LEU 65 H 0.04 0.24 -0.36 -0.55 8.37 7.74 2d0iB1 LEU 65 HA 0.07 0.07 0.45 -0.75 4.35 4.18 2d0iB1 LEU 65 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 2d0iB1 LEU 65 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 2d0iB1 LEU 65 HG 0.06 -0.06 -0.33 -0.04 1.64 1.28 2d0iB1 LEU 65 HD13 0.09 0.02 -0.27 -0.04 0.93 0.73 2d0iB1 LEU 65 HD23 0.06 -0.04 -0.15 -0.04 0.89 0.72 2d0iB1 LYS 66 H 0.05 0.60 0.45 -0.55 8.42 8.96 2d0iB1 LYS 66 HA 0.07 0.28 1.02 -0.75 4.32 4.94 2d0iB1 LYS 66 HB2 0.01 -0.00 0.20 -0.04 1.87 2.04 2d0iB1 LYS 66 HB3 -0.01 -0.08 0.14 -0.04 1.79 1.81 2d0iB1 LYS 66 HG2 0.03 0.05 -0.10 -0.04 1.46 1.39 2d0iB1 LYS 66 HG3 0.03 0.22 -0.06 -0.04 1.46 1.61 2d0iB1 LYS 66 HD2 0.00 -0.09 0.10 -0.04 1.69 1.66 2d0iB1 LYS 66 HD3 -0.01 0.00 0.11 -0.04 1.68 1.74 2d0iB1 LYS 66 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2d0iB1 LYS 66 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2d0iB1 VAL 67 H 0.05 0.27 0.38 -0.55 8.24 8.39 2d0iB1 VAL 67 HA 0.10 0.21 0.89 -0.75 4.13 4.57 2d0iB1 VAL 67 HB -0.01 0.11 -0.11 -0.04 2.12 2.07 2d0iB1 VAL 67 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 2d0iB1 VAL 67 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.78 2d0iB1 ILE 68 H 0.06 0.89 0.33 -0.55 8.25 8.97 2d0iB1 ILE 68 HA 0.03 0.16 0.97 -0.75 4.18 4.59 2d0iB1 ILE 68 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 2d0iB1 ILE 68 HG12 0.04 0.05 -0.13 -0.04 1.49 1.41 2d0iB1 ILE 68 HG13 0.05 0.05 -0.37 -0.04 1.21 0.90 2d0iB1 ILE 68 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.69 2d0iB1 ILE 68 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 2d0iB1 SER 69 H 0.02 0.68 0.26 -0.55 8.46 8.88 2d0iB1 SER 69 HA 0.03 0.07 0.89 -0.75 4.49 4.73 2d0iB1 SER 69 HB2 0.02 -0.00 -0.03 -0.04 3.95 3.90 2d0iB1 SER 69 HB3 0.02 0.01 0.19 -0.04 3.93 4.11 2d0iB1 CYS 70 H 0.05 0.77 0.28 -0.55 8.50 9.06 2d0iB1 CYS 70 HA 0.08 0.10 0.75 -0.75 4.58 4.76 2d0iB1 CYS 70 HB2 0.10 0.04 0.31 -0.04 2.97 3.38 2d0iB1 CYS 70 HB3 0.11 -0.03 0.01 -0.04 2.97 3.02 2d0iB1 HIS 71 H 0.15 0.67 0.28 -0.55 8.41 8.97 2d0iB1 HIS 71 HA 0.01 0.06 0.44 -0.75 4.63 4.39 2d0iB1 HIS 71 HB2 -0.01 0.01 0.01 -0.04 3.26 3.24 2d0iB1 HIS 71 HB3 0.01 -0.01 0.06 -0.04 3.20 3.22 2d0iB1 HIS 71 HD2 -0.04 0.04 -0.06 -0.04 6.97 6.87 2d0iB1 HIS 71 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 2d0iB1 SER 72 H 0.05 0.74 -0.30 -0.55 8.46 8.40 2d0iB1 SER 72 HA 0.05 0.04 0.48 -0.75 4.49 4.31 2d0iB1 SER 72 HB2 0.06 -0.26 0.18 -0.04 3.95 3.90 2d0iB1 SER 72 HB3 0.09 0.16 -0.07 -0.04 3.93 4.07 2d0iB1 ALA 73 H 0.04 0.09 0.19 -0.55 8.40 8.17 2d0iB1 ALA 73 HA 0.06 0.27 0.74 -0.75 4.34 4.65 2d0iB1 ALA 73 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 2d0iB1 GLY 74 H 0.04 -0.00 0.09 -0.55 8.43 8.01 2d0iB1 GLY 74 HA2 -0.18 0.12 0.62 -0.51 4.01 4.06 2d0iB1 GLY 74 HA3 -0.05 0.00 0.32 -0.51 4.01 3.77 2d0iB1 TYR 75 H -0.58 0.07 0.17 -0.55 8.29 7.40 2d0iB1 TYR 75 HA 0.04 0.20 0.68 -0.75 4.56 4.73 2d0iB1 TYR 75 HB2 0.03 0.01 0.12 -0.04 3.06 3.19 2d0iB1 TYR 75 HB3 0.04 0.16 -0.17 -0.04 2.98 2.97 2d0iB1 TYR 75 HD2 0.03 0.08 -0.17 -0.04 7.15 7.05 2d0iB1 TYR 75 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 2d0iB1 ASP 76 H -0.09 0.04 0.11 -0.55 8.40 7.91 2d0iB1 ASP 76 HA 0.05 0.17 0.52 -0.75 4.63 4.61 2d0iB1 ASP 76 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 2d0iB1 ASP 76 HB3 -0.05 0.05 0.22 -0.04 2.70 2.88 2d0iB1 ASN 77 H 0.07 -0.02 -0.53 -0.55 8.53 7.50 2d0iB1 ASN 77 HA 0.05 0.12 0.51 -0.75 4.76 4.69 2d0iB1 ASN 77 HB2 0.06 0.17 0.00 -0.04 2.88 3.07 2d0iB1 ASN 77 HB3 0.06 0.11 0.01 -0.04 2.79 2.93 2d0iB1 ASN 77 HD21 0.08 -0.10 -0.38 -0.04 7.03 6.58 2d0iB1 ASN 77 HD22 0.07 0.52 -0.10 -0.04 7.74 8.19 2d0iB1 ILE 78 H 0.11 0.39 -0.44 -0.55 8.25 7.77 2d0iB1 ILE 78 HA 0.06 0.20 1.00 -0.75 4.18 4.69 2d0iB1 ILE 78 HB 0.11 0.01 0.02 -0.04 1.89 1.99 2d0iB1 ILE 78 HG12 0.12 -0.13 -0.15 -0.04 1.49 1.29 2d0iB1 ILE 78 HG13 0.10 0.03 -0.09 -0.04 1.21 1.20 2d0iB1 ILE 78 HG23 0.05 0.00 -0.22 -0.04 0.93 0.71 2d0iB1 ILE 78 HD13 0.07 0.04 -0.26 -0.04 0.88 0.69 2d0iB1 ASP 79 H 0.04 0.52 0.16 -0.55 8.40 8.58 2d0iB1 ASP 79 HA 0.04 0.06 0.63 -0.75 4.63 4.61 2d0iB1 ASP 79 HB2 0.03 0.08 0.18 -0.04 2.71 2.95 2d0iB1 ASP 79 HB3 0.03 0.05 0.18 -0.04 2.70 2.92 2d0iB1 LEU 80 H 0.05 0.31 0.18 -0.55 8.37 8.37 2d0iB1 LEU 80 HA 0.01 0.14 0.36 -0.75 4.35 4.11 2d0iB1 LEU 80 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 2d0iB1 LEU 80 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2d0iB1 LEU 80 HG 0.11 0.15 0.08 -0.04 1.64 1.93 2d0iB1 LEU 80 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2d0iB1 LEU 80 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.75 2d0iB1 GLU 81 H 0.02 0.07 -0.07 -0.55 8.60 8.07 2d0iB1 GLU 81 HA 0.00 0.11 0.39 -0.75 4.29 4.04 2d0iB1 GLU 81 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2d0iB1 GLU 81 HB3 0.02 -0.09 0.09 -0.04 1.99 1.96 2d0iB1 GLU 81 HG2 0.01 0.02 -0.25 -0.04 2.34 2.08 2d0iB1 GLU 81 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2d0iB1 GLU 82 H 0.01 0.02 -0.32 -0.55 8.60 7.77 2d0iB1 GLU 82 HA 0.01 0.13 0.42 -0.75 4.29 4.10 2d0iB1 GLU 82 HB2 0.01 -0.10 0.03 -0.04 2.09 1.99 2d0iB1 GLU 82 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 2d0iB1 GLU 82 HG2 0.02 -0.14 -0.06 -0.04 2.34 2.12 2d0iB1 GLU 82 HG3 0.01 0.13 -0.19 -0.04 2.34 2.26 2d0iB1 ALA 83 H 0.01 0.40 -0.14 -0.55 8.40 8.12 2d0iB1 ALA 83 HA 0.01 0.10 0.30 -0.75 4.34 4.00 2d0iB1 ALA 83 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 2d0iB1 THR 84 H -0.02 0.69 -0.12 -0.55 8.28 8.29 2d0iB1 THR 84 HA -0.08 0.05 0.37 -0.75 4.39 3.98 2d0iB1 THR 84 HB -0.02 0.07 0.13 -0.04 4.32 4.45 2d0iB1 THR 84 HG23 -0.05 -0.02 -0.28 -0.04 1.22 0.84 2d0iB1 LYS 85 H -0.01 0.39 -0.22 -0.55 8.42 8.03 2d0iB1 LYS 85 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 2d0iB1 LYS 85 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.96 2d0iB1 LYS 85 HB3 0.00 0.08 0.13 -0.04 1.79 1.97 2d0iB1 LYS 85 HG2 0.00 0.07 -0.14 -0.04 1.46 1.36 2d0iB1 LYS 85 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2d0iB1 LYS 85 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2d0iB1 LYS 85 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.56 2d0iB1 LYS 85 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.83 2d0iB1 LYS 85 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2d0iB1 ARG 86 H 0.00 0.39 -0.36 -0.55 8.46 7.94 2d0iB1 ARG 86 HA 0.01 0.10 0.60 -0.75 4.34 4.30 2d0iB1 ARG 86 HB2 0.02 -0.02 0.05 -0.04 1.90 1.91 2d0iB1 ARG 86 HB3 0.02 0.09 0.09 -0.04 1.80 1.97 2d0iB1 ARG 86 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 2d0iB1 ARG 86 HG3 0.01 -0.11 -0.11 -0.04 1.67 1.42 2d0iB1 ARG 86 HD2 0.02 -0.12 -0.15 -0.04 3.22 2.92 2d0iB1 ARG 86 HD3 0.02 0.15 -0.08 -0.04 3.22 3.28 2d0iB1 GLY 87 H -0.01 0.44 -0.57 -0.55 8.43 7.74 2d0iB1 GLY 87 HA2 -0.03 -0.08 0.30 -0.51 4.01 3.69 2d0iB1 GLY 87 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 2d0iB1 ILE 88 H 0.00 0.60 -0.10 -0.55 8.25 8.20 2d0iB1 ILE 88 HA 0.14 0.35 0.76 -0.75 4.18 4.68 2d0iB1 ILE 88 HB 0.03 -0.25 -0.06 -0.04 1.89 1.58 2d0iB1 ILE 88 HG12 0.06 0.38 -0.28 -0.04 1.49 1.61 2d0iB1 ILE 88 HG13 0.04 0.04 -0.40 -0.04 1.21 0.85 2d0iB1 ILE 88 HG23 0.07 -0.04 -0.47 -0.04 0.93 0.45 2d0iB1 ILE 88 HD13 0.04 -0.06 -0.13 -0.04 0.88 0.69 2d0iB1 TYR 89 H 0.37 0.71 0.22 -0.55 8.29 9.04 2d0iB1 TYR 89 HA -0.02 -0.01 0.58 -0.75 4.56 4.35 2d0iB1 TYR 89 HB2 -0.01 0.14 0.26 -0.04 3.06 3.40 2d0iB1 TYR 89 HB3 -0.02 -0.11 -0.01 -0.04 2.98 2.80 2d0iB1 TYR 89 HD2 -0.01 0.05 0.01 -0.04 7.15 7.15 2d0iB1 TYR 89 HE2 -0.01 0.08 -0.06 -0.04 6.85 6.81 2d0iB1 VAL 90 H -0.03 0.07 0.23 -0.55 8.24 7.96 2d0iB1 VAL 90 HA 0.03 0.37 1.14 -0.75 4.13 4.91 2d0iB1 VAL 90 HB -0.07 -0.18 0.16 -0.04 2.12 1.98 2d0iB1 VAL 90 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2d0iB1 VAL 90 HG23 0.00 0.05 -0.19 -0.04 0.95 0.77 2d0iB1 THR 91 H 0.01 0.70 0.41 -0.55 8.28 8.86 2d0iB1 THR 91 HA -0.04 0.22 1.14 -0.75 4.39 4.95 2d0iB1 THR 91 HB 0.00 0.03 0.00 -0.04 4.32 4.31 2d0iB1 THR 91 HG23 0.03 0.01 -0.28 -0.04 1.22 0.95 2d0iB1 LYS 92 H -0.01 0.38 0.25 -0.55 8.42 8.49 2d0iB1 LYS 92 HA 0.07 0.21 0.93 -0.75 4.32 4.78 2d0iB1 LYS 92 HB2 0.18 0.12 0.16 -0.04 1.87 2.28 2d0iB1 LYS 92 HB3 0.16 -0.08 -0.09 -0.04 1.79 1.73 2d0iB1 LYS 92 HG2 -0.00 0.10 0.01 -0.04 1.46 1.52 2d0iB1 LYS 92 HG3 0.05 -0.08 -0.31 -0.04 1.46 1.08 2d0iB1 LYS 92 HD2 0.17 0.15 0.08 -0.04 1.69 2.05 2d0iB1 LYS 92 HD3 0.38 -0.06 0.01 -0.04 1.68 1.97 2d0iB1 LYS 92 HE2 0.08 0.07 -0.03 -0.04 2.99 3.06 2d0iB1 LYS 92 HE3 0.06 -0.06 -0.12 -0.04 2.99 2.84 2d0iB1 VAL 93 H 0.05 0.66 0.37 -0.55 8.24 8.77 2d0iB1 VAL 93 HA 0.00 0.18 1.09 -0.75 4.13 4.65 2d0iB1 VAL 93 HB -0.02 -0.06 -0.02 -0.04 2.12 1.98 2d0iB1 VAL 93 HG13 -0.04 -0.05 -0.12 -0.04 0.97 0.73 2d0iB1 VAL 93 HG23 -0.07 0.08 -0.06 -0.04 0.95 0.86 2d0iB1 SER 94 H 0.01 0.20 0.13 -0.55 8.46 8.25 2d0iB1 SER 94 HA 0.02 0.11 0.75 -0.75 4.49 4.61 2d0iB1 SER 94 HB2 0.02 0.08 -0.08 -0.04 3.95 3.93 2d0iB1 SER 94 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2d0iB1 GLY 95 H 0.01 0.18 0.13 -0.55 8.43 8.21 2d0iB1 GLY 95 HA2 0.00 0.15 0.33 -0.51 4.01 3.98 2d0iB1 GLY 95 HA3 0.01 0.19 0.76 -0.51 4.01 4.45 2d0iB1 LEU 96 H 0.01 0.26 0.17 -0.55 8.37 8.27 2d0iB1 LEU 96 HA 0.01 0.11 0.40 -0.75 4.35 4.12 2d0iB1 LEU 96 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 2d0iB1 LEU 96 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 2d0iB1 LEU 96 HG 0.02 0.00 0.07 -0.04 1.64 1.69 2d0iB1 LEU 96 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2d0iB1 LEU 96 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2d0iB1 LEU 97 H 0.00 0.21 -0.36 -0.55 8.37 7.68 2d0iB1 LEU 97 HA -0.00 0.10 0.36 -0.75 4.35 4.05 2d0iB1 LEU 97 HB2 -0.01 0.06 -0.05 -0.04 1.64 1.59 2d0iB1 LEU 97 HB3 -0.00 0.02 -0.20 -0.04 1.64 1.42 2d0iB1 LEU 97 HG -0.00 -0.02 -0.32 -0.04 1.64 1.25 2d0iB1 LEU 97 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2d0iB1 LEU 97 HD23 0.00 0.03 -0.15 -0.04 0.89 0.74 2d0iB1 SER 98 H 0.00 0.14 -0.44 -0.55 8.46 7.61 2d0iB1 SER 98 HA 0.00 0.03 0.29 -0.75 4.49 4.06 2d0iB1 SER 98 HB2 0.01 0.18 0.03 -0.04 3.95 4.13 2d0iB1 SER 98 HB3 0.01 -0.00 -0.18 -0.04 3.93 3.71 2d0iB1 GLU 99 H 0.01 0.31 -0.29 -0.55 8.60 8.08 2d0iB1 GLU 99 HA 0.01 0.07 0.40 -0.75 4.29 4.01 2d0iB1 GLU 99 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 2d0iB1 GLU 99 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2d0iB1 GLU 99 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 2d0iB1 GLU 99 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.26 2d0iB1 ALA 100 H 0.01 0.54 -0.13 -0.55 8.40 8.27 2d0iB1 ALA 100 HA 0.02 0.03 0.39 -0.75 4.34 4.04 2d0iB1 ALA 100 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 2d0iB1 VAL 101 H -0.01 0.44 -0.21 -0.55 8.24 7.92 2d0iB1 VAL 101 HA -0.03 0.20 0.47 -0.75 4.13 4.01 2d0iB1 VAL 101 HB -0.01 0.03 0.08 -0.04 2.12 2.18 2d0iB1 VAL 101 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.74 2d0iB1 VAL 101 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.68 2d0iB1 ALA 102 H 0.01 0.52 -0.14 -0.55 8.40 8.24 2d0iB1 ALA 102 HA -0.00 -0.01 0.35 -0.75 4.34 3.93 2d0iB1 ALA 102 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 2d0iB1 GLU 103 H 0.02 0.53 -0.18 -0.55 8.60 8.42 2d0iB1 GLU 103 HA -0.00 0.06 0.38 -0.75 4.29 3.97 2d0iB1 GLU 103 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 2d0iB1 GLU 103 HB3 0.04 0.10 0.14 -0.04 1.99 2.22 2d0iB1 GLU 103 HG2 0.01 -0.01 -0.23 -0.04 2.34 2.07 2d0iB1 GLU 103 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 2d0iB1 PHE 104 H 0.13 0.43 -0.29 -0.55 8.34 8.05 2d0iB1 PHE 104 HA -0.11 0.01 0.35 -0.75 4.62 4.12 2d0iB1 PHE 104 HB2 -0.12 0.30 0.26 -0.04 3.15 3.54 2d0iB1 PHE 104 HB3 -0.12 0.06 0.18 -0.04 3.06 3.14 2d0iB1 PHE 104 HD2 -0.20 0.04 -0.09 -0.04 7.28 6.99 2d0iB1 PHE 104 HE2 -0.51 0.00 -0.08 -0.04 7.38 6.75 2d0iB1 PHE 104 HZ -0.51 -0.01 -0.12 -0.04 7.32 6.64 2d0iB1 THR 105 H 0.07 0.56 -0.22 -0.55 8.28 8.14 2d0iB1 THR 105 HA -0.03 -0.05 0.33 -0.75 4.39 3.89 2d0iB1 THR 105 HB -0.04 0.18 0.10 -0.04 4.32 4.52 2d0iB1 THR 105 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 2d0iB1 VAL 106 H -0.09 0.55 -0.19 -0.55 8.24 7.96 2d0iB1 VAL 106 HA -0.22 0.02 0.39 -0.75 4.13 3.57 2d0iB1 VAL 106 HB -0.12 0.14 0.10 -0.04 2.12 2.20 2d0iB1 VAL 106 HG13 -0.38 -0.01 -0.10 -0.04 0.97 0.44 2d0iB1 VAL 106 HG23 -0.13 0.04 0.00 -0.04 0.95 0.83 2d0iB1 GLY 107 H -0.19 0.42 -0.30 -0.55 8.43 7.82 2d0iB1 GLY 107 HA2 -0.19 0.02 0.42 -0.51 4.01 3.75 2d0iB1 GLY 107 HA3 -0.28 0.06 0.29 -0.51 4.01 3.57 2d0iB1 LEU 108 H -0.31 0.49 -0.17 -0.55 8.37 7.83 2d0iB1 LEU 108 HA -0.30 -0.01 0.34 -0.75 4.35 3.64 2d0iB1 LEU 108 HB2 -0.19 0.18 0.10 -0.04 1.64 1.69 2d0iB1 LEU 108 HB3 -0.21 -0.05 -0.08 -0.04 1.64 1.26 2d0iB1 LEU 108 HG -0.41 0.16 -0.07 -0.04 1.64 1.28 2d0iB1 LEU 108 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2d0iB1 LEU 108 HD23 -0.21 -0.02 -0.15 -0.04 0.89 0.48 2d0iB1 ILE 109 H -0.22 0.48 -0.24 -0.55 8.25 7.72 2d0iB1 ILE 109 HA -0.21 0.04 0.37 -0.75 4.18 3.63 2d0iB1 ILE 109 HB -0.25 0.11 0.14 -0.04 1.89 1.85 2d0iB1 ILE 109 HG12 -0.16 -0.04 -0.10 -0.04 1.49 1.16 2d0iB1 ILE 109 HG13 -0.17 0.18 -0.01 -0.04 1.21 1.17 2d0iB1 ILE 109 HG23 -0.24 -0.00 -0.18 -0.04 0.93 0.46 2d0iB1 ILE 109 HD13 -0.16 -0.03 -0.16 -0.04 0.88 0.49 2d0iB1 ILE 110 H -0.23 0.66 -0.05 -0.55 8.25 8.08 2d0iB1 ILE 110 HA -0.20 0.04 0.40 -0.75 4.18 3.67 2d0iB1 ILE 110 HB -0.15 0.06 0.12 -0.04 1.89 1.88 2d0iB1 ILE 110 HG12 -0.23 -0.04 0.03 -0.04 1.49 1.22 2d0iB1 ILE 110 HG13 -0.30 0.20 0.11 -0.04 1.21 1.17 2d0iB1 ILE 110 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.75 2d0iB1 ILE 110 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.66 2d0iB1 ASN 111 H -0.20 0.54 -0.27 -0.55 8.53 8.05 2d0iB1 ASN 111 HA -0.10 -0.16 0.49 -0.75 4.76 4.23 2d0iB1 ASN 111 HB2 -0.27 0.15 0.13 -0.04 2.88 2.86 2d0iB1 ASN 111 HB3 -0.32 -0.04 -0.03 -0.04 2.79 2.36 2d0iB1 ASN 111 HD21 -0.15 -0.06 -0.06 -0.04 7.03 6.73 2d0iB1 ASN 111 HD22 -0.24 0.03 -0.16 -0.04 7.74 7.33 2d0iB1 LEU 112 H -0.24 0.54 -0.17 -0.55 8.37 7.96 2d0iB1 LEU 112 HA -0.19 0.06 0.27 -0.75 4.35 3.73 2d0iB1 LEU 112 HB2 -0.20 -0.04 0.05 -0.04 1.64 1.41 2d0iB1 LEU 112 HB3 -0.22 0.06 0.05 -0.04 1.64 1.49 2d0iB1 LEU 112 HG 0.03 0.10 -0.20 -0.04 1.64 1.53 2d0iB1 LEU 112 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.61 2d0iB1 LEU 112 HD23 0.01 -0.04 -0.25 -0.04 0.89 0.58 2d0iB1 MET 113 H -0.27 0.34 -0.32 -0.55 8.47 7.68 2d0iB1 MET 113 HA -0.36 0.14 0.60 -0.75 4.52 4.14 2d0iB1 MET 113 HB2 -0.24 -0.10 0.14 -0.04 2.15 1.91 2d0iB1 MET 113 HB3 -0.26 0.22 -0.02 -0.04 2.03 1.93 2d0iB1 MET 113 HG2 -0.41 0.11 -0.03 -0.04 2.63 2.25 2d0iB1 MET 113 HG3 -0.32 -0.12 -0.13 -0.04 2.56 1.94 2d0iB1 MET 113 HE3 -0.26 0.02 -0.31 -0.04 2.10 1.51 2d0iB1 ARG 114 H -0.21 0.58 0.12 -0.55 8.46 8.40 2d0iB1 ARG 114 HA -0.21 0.20 0.66 -0.75 4.34 4.24 2d0iB1 ARG 114 HB2 -0.13 -0.02 0.10 -0.04 1.90 1.81 2d0iB1 ARG 114 HB3 -0.13 -0.06 0.12 -0.04 1.80 1.69 2d0iB1 ARG 114 HG2 -0.13 0.00 0.11 -0.04 1.67 1.60 2d0iB1 ARG 114 HG3 -0.07 -0.09 0.05 -0.04 1.67 1.51 2d0iB1 ARG 114 HD2 -0.12 0.23 -0.28 -0.04 3.22 3.01 2d0iB1 ARG 114 HD3 -0.07 -0.13 -0.03 -0.04 3.22 2.95 2d0iB1 LYS 115 H -0.27 0.52 -0.19 -0.55 8.42 7.93 2d0iB1 LYS 115 HA -0.21 0.18 0.36 -0.75 4.32 3.90 2d0iB1 LYS 115 HB2 -0.72 0.09 0.01 -0.04 1.87 1.21 2d0iB1 LYS 115 HB3 -0.90 -0.12 0.17 -0.04 1.79 0.90 2d0iB1 LYS 115 HG2 -0.79 0.05 -0.49 -0.04 1.46 0.19 2d0iB1 LYS 115 HG3 -2.50 -0.05 -0.11 -0.04 1.46 -1.24 2d0iB1 LYS 115 HD2 -1.40 0.01 0.10 -0.04 1.69 0.36 2d0iB1 LYS 115 HD3 -0.59 0.08 -0.08 -0.04 1.68 1.05 2d0iB1 LYS 115 HE2 -0.54 0.12 -0.02 -0.04 2.99 2.51 2d0iB1 LYS 115 HE3 -1.61 -0.17 -0.04 -0.04 2.99 1.12 2d0iB1 ILE 116 H -0.09 0.16 -0.16 -0.55 8.25 7.61 2d0iB1 ILE 116 HA -0.09 0.10 0.35 -0.75 4.18 3.78 2d0iB1 ILE 116 HB -0.04 -0.05 0.05 -0.04 1.89 1.81 2d0iB1 ILE 116 HG12 -0.07 0.03 -0.02 -0.04 1.49 1.40 2d0iB1 ILE 116 HG13 -0.09 0.06 -0.09 -0.04 1.21 1.04 2d0iB1 ILE 116 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2d0iB1 ILE 116 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 2d0iB1 HIS 117 H 0.25 0.13 -0.14 -0.55 8.41 8.11 2d0iB1 HIS 117 HA -0.04 0.04 0.38 -0.75 4.63 4.26 2d0iB1 HIS 117 HB2 -0.03 0.02 0.05 -0.04 3.26 3.26 2d0iB1 HIS 117 HB3 -0.07 -0.04 0.08 -0.04 3.20 3.12 2d0iB1 HIS 117 HD2 0.01 -0.07 -0.00 -0.04 6.97 6.86 2d0iB1 HIS 117 HE1 -0.26 0.21 -0.04 -0.04 7.75 7.62 2d0iB1 TYR 118 H -0.85 0.18 -0.30 -0.55 8.29 6.77 2d0iB1 TYR 118 HA -0.28 0.04 0.48 -0.75 4.56 4.04 2d0iB1 TYR 118 HB2 -0.62 0.18 0.07 -0.04 3.06 2.65 2d0iB1 TYR 118 HB3 -0.51 0.18 0.18 -0.04 2.98 2.78 2d0iB1 TYR 118 HD2 -0.06 0.03 -0.26 -0.04 7.15 6.81 2d0iB1 TYR 118 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.83 2d0iB1 ALA 119 H -0.10 0.71 0.05 -0.55 8.40 8.51 2d0iB1 ALA 119 HA 0.04 -0.01 0.40 -0.75 4.34 4.03 2d0iB1 ALA 119 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 2d0iB1 ASP 120 H -0.05 0.60 -0.25 -0.55 8.40 8.15 2d0iB1 ASP 120 HA 0.00 -0.02 0.39 -0.75 4.63 4.25 2d0iB1 ASP 120 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2d0iB1 ASP 120 HB3 -0.01 0.14 0.12 -0.04 2.70 2.90 2d0iB1 LYS 121 H -0.09 0.40 -0.21 -0.55 8.42 7.98 2d0iB1 LYS 121 HA -0.04 -0.00 0.43 -0.75 4.32 3.95 2d0iB1 LYS 121 HB2 -0.24 0.16 0.21 -0.04 1.87 1.96 2d0iB1 LYS 121 HB3 -0.10 -0.05 0.02 -0.04 1.79 1.61 2d0iB1 LYS 121 HG2 -0.04 -0.07 0.06 -0.04 1.46 1.36 2d0iB1 LYS 121 HG3 -0.06 0.16 0.16 -0.04 1.46 1.67 2d0iB1 LYS 121 HD2 -0.12 0.02 0.05 -0.04 1.69 1.61 2d0iB1 LYS 121 HD3 -0.10 -0.03 0.05 -0.04 1.68 1.55 2d0iB1 LYS 121 HE2 0.06 0.01 0.00 -0.04 2.99 3.03 2d0iB1 LYS 121 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 2d0iB1 PHE 122 H -0.09 0.71 -0.00 -0.55 8.34 8.40 2d0iB1 PHE 122 HA -0.13 -0.01 0.33 -0.75 4.62 4.05 2d0iB1 PHE 122 HB2 -0.31 0.09 0.08 -0.04 3.15 2.96 2d0iB1 PHE 122 HB3 -0.04 0.13 0.21 -0.04 3.06 3.31 2d0iB1 PHE 122 HD2 0.06 0.01 -0.11 -0.04 7.28 7.20 2d0iB1 PHE 122 HE2 0.16 -0.03 -0.14 -0.04 7.38 7.32 2d0iB1 PHE 122 HZ 0.13 0.02 -0.07 -0.04 7.32 7.36 2d0iB1 ILE 123 H 0.17 0.77 -0.09 -0.55 8.25 8.55 2d0iB1 ILE 123 HA 0.11 -0.11 0.43 -0.75 4.18 3.86 2d0iB1 ILE 123 HB 0.10 0.04 0.10 -0.04 1.89 2.09 2d0iB1 ILE 123 HG12 0.24 0.00 -0.04 -0.04 1.49 1.66 2d0iB1 ILE 123 HG13 0.43 -0.08 0.06 -0.04 1.21 1.59 2d0iB1 ILE 123 HG23 0.06 0.05 0.02 -0.04 0.93 1.02 2d0iB1 ILE 123 HD13 0.21 -0.00 -0.02 -0.04 0.88 1.03 2d0iB1 ARG 124 H 0.02 0.52 -0.14 -0.55 8.46 8.30 2d0iB1 ARG 124 HA 0.03 0.00 0.47 -0.75 4.34 4.09 2d0iB1 ARG 124 HB2 -0.01 0.13 0.19 -0.04 1.90 2.16 2d0iB1 ARG 124 HB3 0.00 -0.08 0.10 -0.04 1.80 1.78 2d0iB1 ARG 124 HG2 0.03 -0.09 0.06 -0.04 1.67 1.63 2d0iB1 ARG 124 HG3 0.02 0.23 0.16 -0.04 1.67 2.03 2d0iB1 ARG 124 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2d0iB1 ARG 124 HD3 0.01 -0.06 0.02 -0.04 3.22 3.14 2d0iB1 ARG 125 H -0.06 0.47 -0.34 -0.55 8.46 7.97 2d0iB1 ARG 125 HA -0.04 0.05 0.53 -0.75 4.34 4.12 2d0iB1 ARG 125 HB2 -0.16 0.13 0.09 -0.04 1.90 1.92 2d0iB1 ARG 125 HB3 -0.09 -0.07 0.13 -0.04 1.80 1.73 2d0iB1 ARG 125 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.53 2d0iB1 ARG 125 HG3 -0.06 0.10 -0.03 -0.04 1.67 1.64 2d0iB1 ARG 125 HD2 -0.10 -0.01 -0.22 -0.04 3.22 2.86 2d0iB1 ARG 125 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2d0iB1 GLY 126 H -0.03 0.42 -0.66 -0.55 8.43 7.61 2d0iB1 GLY 126 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 2d0iB1 GLY 126 HA3 -0.03 0.04 0.41 -0.51 4.01 3.92 2d0iB1 GLU 127 H -0.29 0.40 -0.12 -0.55 8.60 8.04 2d0iB1 GLU 127 HA -0.14 0.19 0.64 -0.75 4.29 4.22 2d0iB1 GLU 127 HB2 -1.77 0.00 -0.03 -0.04 2.09 0.26 2d0iB1 GLU 127 HB3 -0.48 -0.06 0.11 -0.04 1.99 1.52 2d0iB1 GLU 127 HG2 -0.20 0.06 -0.17 -0.04 2.34 1.99 2d0iB1 GLU 127 HG3 -0.35 0.07 -0.16 -0.04 2.34 1.87 2d0iB1 TRP 128 H 0.15 0.15 -0.33 -0.55 7.97 7.40 2d0iB1 TRP 128 HA 0.26 0.05 0.46 -0.75 4.62 4.64 2d0iB1 TRP 128 HB2 0.16 -0.01 0.05 -0.04 3.23 3.39 2d0iB1 TRP 128 HB3 0.07 0.05 0.13 -0.04 3.23 3.43 2d0iB1 TRP 128 HD1 0.18 -0.01 -0.12 -0.04 7.22 7.23 2d0iB1 TRP 128 HE1 0.18 -0.06 -0.28 -0.04 10.20 10.00 2d0iB1 TRP 128 HE3 0.09 0.03 -0.00 -0.04 7.59 7.67 2d0iB1 TRP 128 HZ2 0.16 -0.03 -0.05 -0.04 7.44 7.47 2d0iB1 TRP 128 HZ3 0.08 0.01 -0.02 -0.04 7.13 7.16 2d0iB1 TRP 128 HH2 0.10 -0.00 -0.03 -0.04 7.19 7.22 2d0iB1 GLU 129 H 0.27 0.47 0.18 -0.55 8.60 8.98 2d0iB1 GLU 129 HA 0.02 0.13 0.39 -0.75 4.29 4.07 2d0iB1 GLU 129 HB2 0.13 -0.11 0.11 -0.04 2.09 2.17 2d0iB1 GLU 129 HB3 0.05 -0.03 0.02 -0.04 1.99 1.98 2d0iB1 GLU 129 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 2d0iB1 GLU 129 HG3 0.10 0.20 0.10 -0.04 2.34 2.70 2d0iB1 SER 130 H 0.29 0.20 0.04 -0.55 8.46 8.44 2d0iB1 SER 130 HA -0.01 0.21 0.48 -0.75 4.49 4.41 2d0iB1 SER 130 HB2 0.09 -0.12 0.14 -0.04 3.95 4.02 2d0iB1 SER 130 HB3 0.04 0.27 -0.14 -0.04 3.93 4.06 2d0iB1 HIS 131 H 0.22 0.22 0.15 -0.55 8.41 8.46 2d0iB1 HIS 131 HA 0.44 0.14 0.47 -0.75 4.63 4.92 2d0iB1 HIS 131 HB2 0.10 0.07 0.12 -0.04 3.26 3.52 2d0iB1 HIS 131 HB3 0.03 -0.03 0.17 -0.04 3.20 3.32 2d0iB1 HIS 131 HD2 -0.05 0.02 0.04 -0.04 6.97 6.94 2d0iB1 HIS 131 HE1 -0.65 0.05 -0.04 -0.04 7.75 7.06 2d0iB1 ALA 132 H 0.16 0.10 -0.04 -0.55 8.40 8.07 2d0iB1 ALA 132 HA 0.01 0.11 0.35 -0.75 4.34 4.05 2d0iB1 ALA 132 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 2d0iB1 LYS 133 H 0.12 0.01 -0.42 -0.55 8.42 7.58 2d0iB1 LYS 133 HA 0.04 0.08 0.35 -0.75 4.32 4.04 2d0iB1 LYS 133 HB2 0.14 -0.04 0.09 -0.04 1.87 2.01 2d0iB1 LYS 133 HB3 0.24 0.09 0.13 -0.04 1.79 2.22 2d0iB1 LYS 133 HG2 0.29 0.04 0.10 -0.04 1.46 1.85 2d0iB1 LYS 133 HG3 0.19 0.05 -0.14 -0.04 1.46 1.53 2d0iB1 LYS 133 HD2 0.08 -0.01 0.09 -0.04 1.69 1.81 2d0iB1 LYS 133 HD3 0.10 -0.03 0.05 -0.04 1.68 1.76 2d0iB1 LYS 133 HE2 0.20 0.06 0.07 -0.04 2.99 3.28 2d0iB1 LYS 133 HE3 0.20 0.03 0.04 -0.04 2.99 3.22 2d0iB1 ILE 134 H 0.11 0.28 -0.27 -0.55 8.25 7.82 2d0iB1 ILE 134 HA -0.65 0.10 0.52 -0.75 4.18 3.40 2d0iB1 ILE 134 HB 0.20 0.04 0.20 -0.04 1.89 2.29 2d0iB1 ILE 134 HG12 0.29 0.10 0.09 -0.04 1.49 1.92 2d0iB1 ILE 134 HG13 -0.24 -0.02 0.01 -0.04 1.21 0.92 2d0iB1 ILE 134 HG23 -0.43 0.01 -0.12 -0.04 0.93 0.36 2d0iB1 ILE 134 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.72 2d0iB1 TRP 135 H 0.22 0.50 0.10 -0.55 7.97 8.23 2d0iB1 TRP 135 HA -0.20 0.12 0.33 -0.75 4.62 4.12 2d0iB1 TRP 135 HB2 -0.37 -0.02 0.07 -0.04 3.23 2.86 2d0iB1 TRP 135 HB3 -0.13 0.01 0.04 -0.04 3.23 3.10 2d0iB1 TRP 135 HD1 -0.40 0.06 0.14 -0.04 7.22 6.98 2d0iB1 TRP 135 HE1 0.07 -0.03 0.00 -0.04 10.20 10.20 2d0iB1 TRP 135 HE3 0.02 0.01 0.02 -0.04 7.59 7.59 2d0iB1 TRP 135 HZ2 0.10 -0.02 -0.01 -0.04 7.44 7.47 2d0iB1 TRP 135 HZ3 0.05 0.01 0.01 -0.04 7.13 7.16 2d0iB1 TRP 135 HH2 0.06 -0.01 -0.00 -0.04 7.19 7.21 2d0iB1 THR 136 H -0.04 0.41 -0.38 -0.55 8.28 7.71 2d0iB1 THR 136 HA -0.01 0.11 0.71 -0.75 4.39 4.45 2d0iB1 THR 136 HB -0.01 0.15 0.08 -0.04 4.32 4.49 2d0iB1 THR 136 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.01 2d0iB1 GLY 137 H -0.19 0.24 -0.22 -0.55 8.43 7.71 2d0iB1 GLY 137 HA2 -0.12 -0.10 0.39 -0.51 4.01 3.67 2d0iB1 GLY 137 HA3 -0.32 0.15 0.47 -0.51 4.01 3.80 2d0iB1 PHE 138 H -0.47 0.41 -0.48 -0.55 8.34 7.24 2d0iB1 PHE 138 HA -0.18 0.01 0.51 -0.75 4.62 4.20 2d0iB1 PHE 138 HB2 0.14 -0.05 0.07 -0.04 3.15 3.27 2d0iB1 PHE 138 HB3 -0.53 0.13 0.03 -0.04 3.06 2.65 2d0iB1 PHE 138 HD2 -0.16 0.03 0.02 -0.04 7.28 7.12 2d0iB1 PHE 138 HE2 -0.47 -0.04 -0.03 -0.04 7.38 6.80 2d0iB1 PHE 138 HZ -0.28 -0.08 -0.02 -0.04 7.32 6.90 2d0iB1 LYS 139 H 0.02 0.20 0.08 -0.55 8.42 8.16 2d0iB1 LYS 139 HA -0.01 0.19 0.84 -0.75 4.32 4.60 2d0iB1 LYS 139 HB2 -0.00 0.16 0.13 -0.04 1.87 2.12 2d0iB1 LYS 139 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 2d0iB1 LYS 139 HG2 0.02 -0.01 0.11 -0.04 1.46 1.55 2d0iB1 LYS 139 HG3 -0.03 -0.00 0.15 -0.04 1.46 1.53 2d0iB1 LYS 139 HD2 0.07 0.13 0.08 -0.04 1.69 1.93 2d0iB1 LYS 139 HD3 0.06 -0.05 0.04 -0.04 1.68 1.68 2d0iB1 LYS 139 HE2 0.11 -0.01 0.04 -0.04 2.99 3.10 2d0iB1 LYS 139 HE3 0.24 -0.02 0.04 -0.04 2.99 3.22 2d0iB1 ARG 140 H 0.10 0.03 -0.04 -0.55 8.46 8.01 2d0iB1 ARG 140 HA 0.07 0.10 0.28 -0.75 4.34 4.04 2d0iB1 ARG 140 HB2 0.18 0.02 0.05 -0.04 1.90 2.11 2d0iB1 ARG 140 HB3 0.10 0.04 0.13 -0.04 1.80 2.04 2d0iB1 ARG 140 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 2d0iB1 ARG 140 HG3 0.02 -0.14 0.10 -0.04 1.67 1.61 2d0iB1 ARG 140 HD2 -0.07 -0.00 0.05 -0.04 3.22 3.16 2d0iB1 ARG 140 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 2d0iB1 ILE 141 H 0.16 -0.03 -0.84 -0.55 8.25 6.99 2d0iB1 ILE 141 HA 0.05 0.06 0.36 -0.75 4.18 3.91 2d0iB1 ILE 141 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 2d0iB1 ILE 141 HG12 -0.17 0.10 -0.03 -0.04 1.49 1.34 2d0iB1 ILE 141 HG13 0.24 -0.11 -0.10 -0.04 1.21 1.21 2d0iB1 ILE 141 HG23 -0.11 0.04 -0.17 -0.04 0.93 0.66 2d0iB1 ILE 141 HD13 -0.16 -0.00 -0.01 -0.04 0.88 0.67 2d0iB1 GLU 142 H 0.01 0.22 0.24 -0.55 8.60 8.52 2d0iB1 GLU 142 HA 0.02 0.12 0.87 -0.75 4.29 4.55 2d0iB1 GLU 142 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 2d0iB1 GLU 142 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 2d0iB1 GLU 142 HG2 0.07 -0.02 0.00 -0.04 2.34 2.35 2d0iB1 GLU 142 HG3 0.11 0.18 -0.01 -0.04 2.34 2.58 2d0iB1 SER 143 H 0.01 0.15 0.13 -0.55 8.46 8.21 2d0iB1 SER 143 HA -0.04 0.11 0.69 -0.75 4.49 4.50 2d0iB1 SER 143 HB2 0.06 -0.13 0.13 -0.04 3.95 3.96 2d0iB1 SER 143 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2d0iB1 LEU 144 H -0.00 0.09 0.14 -0.55 8.37 8.05 2d0iB1 LEU 144 HA -0.10 0.10 0.37 -0.75 4.35 3.97 2d0iB1 LEU 144 HB2 -0.12 -0.02 0.06 -0.04 1.64 1.51 2d0iB1 LEU 144 HB3 0.05 0.01 0.08 -0.04 1.64 1.73 2d0iB1 LEU 144 HG -0.06 0.04 -0.15 -0.04 1.64 1.43 2d0iB1 LEU 144 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.67 2d0iB1 LEU 144 HD23 -0.42 -0.02 -0.06 -0.04 0.89 0.35 2d0iB1 TYR 145 H 0.17 -0.10 -0.16 -0.55 8.29 7.66 2d0iB1 TYR 145 HA 0.03 0.27 0.36 -0.75 4.56 4.47 2d0iB1 TYR 145 HB2 0.03 -0.05 0.12 -0.04 3.06 3.12 2d0iB1 TYR 145 HB3 0.01 -0.06 0.03 -0.04 2.98 2.92 2d0iB1 TYR 145 HD2 0.01 0.05 -0.17 -0.04 7.15 7.00 2d0iB1 TYR 145 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 2d0iB1 GLY 146 H -0.68 0.53 0.22 -0.55 8.43 7.95 2d0iB1 GLY 146 HA2 -0.30 0.03 0.42 -0.51 4.01 3.65 2d0iB1 GLY 146 HA3 -0.09 0.01 0.52 -0.51 4.01 3.94 2d0iB1 LYS 147 H -0.10 0.39 -0.34 -0.55 8.42 7.81 2d0iB1 LYS 147 HA -0.05 0.13 0.65 -0.75 4.32 4.30 2d0iB1 LYS 147 HB2 -0.08 0.02 0.01 -0.04 1.87 1.78 2d0iB1 LYS 147 HB3 -0.04 -0.11 0.02 -0.04 1.79 1.62 2d0iB1 LYS 147 HG2 -0.02 0.21 -0.25 -0.04 1.46 1.35 2d0iB1 LYS 147 HG3 -0.05 -0.06 -0.04 -0.04 1.46 1.26 2d0iB1 LYS 147 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 2d0iB1 LYS 147 HD3 0.00 -0.01 -0.17 -0.04 1.68 1.47 2d0iB1 LYS 147 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.93 2d0iB1 LYS 147 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 2d0iB1 LYS 148 H -0.06 0.17 0.24 -0.55 8.42 8.22 2d0iB1 LYS 148 HA -0.29 0.23 0.93 -0.75 4.32 4.44 2d0iB1 LYS 148 HB2 -0.03 -0.08 0.34 -0.04 1.87 2.07 2d0iB1 LYS 148 HB3 -0.35 0.01 0.04 -0.04 1.79 1.45 2d0iB1 LYS 148 HG2 -0.19 -0.02 0.01 -0.04 1.46 1.22 2d0iB1 LYS 148 HG3 -0.06 0.01 0.03 -0.04 1.46 1.39 2d0iB1 LYS 148 HD2 0.09 0.11 0.12 -0.04 1.69 1.96 2d0iB1 LYS 148 HD3 0.30 0.01 0.05 -0.04 1.68 2.00 2d0iB1 LYS 148 HE2 0.11 -0.02 0.03 -0.04 2.99 3.07 2d0iB1 LYS 148 HE3 0.09 -0.05 0.01 -0.04 2.99 3.00 2d0iB1 VAL 149 H -0.22 0.76 0.35 -0.55 8.24 8.58 2d0iB1 VAL 149 HA -0.05 0.22 1.08 -0.75 4.13 4.63 2d0iB1 VAL 149 HB -0.09 -0.01 0.07 -0.04 2.12 2.06 2d0iB1 VAL 149 HG13 -0.05 -0.03 -0.26 -0.04 0.97 0.59 2d0iB1 VAL 149 HG23 -0.10 0.01 -0.20 -0.04 0.95 0.63 2d0iB1 GLY 150 H 0.03 0.82 0.38 -0.55 8.43 9.11 2d0iB1 GLY 150 HA2 0.14 0.24 0.86 -0.51 4.01 4.74 2d0iB1 GLY 150 HA3 0.12 0.00 0.26 -0.51 4.01 3.88 2d0iB1 ILE 151 H 0.15 0.66 0.36 -0.55 8.25 8.87 2d0iB1 ILE 151 HA 0.07 0.18 1.07 -0.75 4.18 4.74 2d0iB1 ILE 151 HB 0.11 -0.05 0.11 -0.04 1.89 2.03 2d0iB1 ILE 151 HG12 0.01 -0.02 -0.19 -0.04 1.49 1.25 2d0iB1 ILE 151 HG13 0.04 0.12 -0.14 -0.04 1.21 1.20 2d0iB1 ILE 151 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 2d0iB1 ILE 151 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 2d0iB1 LEU 152 H 0.09 0.77 0.35 -0.55 8.37 9.04 2d0iB1 LEU 152 HA 0.30 0.07 0.83 -0.75 4.35 4.79 2d0iB1 LEU 152 HB2 0.10 -0.07 0.26 -0.04 1.64 1.89 2d0iB1 LEU 152 HB3 0.22 -0.06 0.02 -0.04 1.64 1.77 2d0iB1 LEU 152 HG 0.06 0.11 -0.15 -0.04 1.64 1.62 2d0iB1 LEU 152 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.76 2d0iB1 LEU 152 HD23 0.08 0.00 -0.15 -0.04 0.89 0.79 2d0iB1 GLY 153 H 0.23 0.84 0.23 -0.55 8.43 9.18 2d0iB1 GLY 153 HA2 0.08 -0.16 0.46 -0.51 4.01 3.87 2d0iB1 GLY 153 HA3 0.10 0.25 0.71 -0.51 4.01 4.55 2d0iB1 MET 154 H 0.04 0.07 0.08 -0.55 8.47 8.11 2d0iB1 MET 154 HA -0.00 0.19 0.85 -0.75 4.52 4.80 2d0iB1 MET 154 HB2 0.06 0.07 -0.21 -0.04 2.15 2.03 2d0iB1 MET 154 HB3 0.01 -0.03 0.09 -0.04 2.03 2.05 2d0iB1 MET 154 HG2 -0.60 0.01 -0.07 -0.04 2.63 1.93 2d0iB1 MET 154 HG3 -0.16 -0.02 0.06 -0.04 2.56 2.39 2d0iB1 MET 154 HE3 -0.11 0.03 -0.16 -0.04 2.10 1.82 2d0iB1 GLY 155 H 0.02 0.10 -0.15 -0.55 8.43 7.86 2d0iB1 GLY 155 HA2 0.02 0.29 0.75 -0.51 4.01 4.56 2d0iB1 GLY 155 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 2d0iB1 ALA 156 H 0.02 0.20 0.13 -0.55 8.40 8.21 2d0iB1 ALA 156 HA 0.00 0.15 0.34 -0.75 4.34 4.08 2d0iB1 ALA 156 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2d0iB1 ILE 157 H 0.02 0.08 -0.11 -0.55 8.25 7.69 2d0iB1 ILE 157 HA 0.00 0.14 0.44 -0.75 4.18 4.01 2d0iB1 ILE 157 HB 0.01 -0.01 0.03 -0.04 1.89 1.88 2d0iB1 ILE 157 HG12 0.00 0.07 0.05 -0.04 1.49 1.56 2d0iB1 ILE 157 HG13 0.01 -0.11 0.03 -0.04 1.21 1.10 2d0iB1 ILE 157 HG23 -0.00 0.03 -0.19 -0.04 0.93 0.73 2d0iB1 ILE 157 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 2d0iB1 GLY 158 H 0.01 -0.04 -0.27 -0.55 8.43 7.58 2d0iB1 GLY 158 HA2 0.00 0.07 0.32 -0.51 4.01 3.90 2d0iB1 GLY 158 HA3 0.01 0.20 0.30 -0.51 4.01 4.00 2d0iB1 LYS 159 H -0.02 0.59 -0.30 -0.55 8.42 8.13 2d0iB1 LYS 159 HA -0.05 0.06 0.35 -0.75 4.32 3.92 2d0iB1 LYS 159 HB2 -0.02 0.05 0.04 -0.04 1.87 1.90 2d0iB1 LYS 159 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.65 2d0iB1 LYS 159 HG2 -0.08 -0.03 -0.05 -0.04 1.46 1.26 2d0iB1 LYS 159 HG3 -0.05 0.07 -0.19 -0.04 1.46 1.24 2d0iB1 LYS 159 HD2 -0.02 -0.09 -0.21 -0.04 1.69 1.33 2d0iB1 LYS 159 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.52 2d0iB1 LYS 159 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.82 2d0iB1 LYS 159 HE3 -0.03 0.30 -0.00 -0.04 2.99 3.21 2d0iB1 ALA 160 H -0.01 0.46 -0.16 -0.55 8.40 8.14 2d0iB1 ALA 160 HA -0.01 0.03 0.40 -0.75 4.34 4.01 2d0iB1 ALA 160 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 2d0iB1 ILE 161 H -0.01 0.52 -0.22 -0.55 8.25 7.99 2d0iB1 ILE 161 HA -0.03 0.04 0.43 -0.75 4.18 3.87 2d0iB1 ILE 161 HB -0.02 0.13 0.10 -0.04 1.89 2.06 2d0iB1 ILE 161 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 2d0iB1 ILE 161 HG13 -0.02 0.02 0.04 -0.04 1.21 1.21 2d0iB1 ILE 161 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 2d0iB1 ILE 161 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.60 2d0iB1 ALA 162 H -0.02 0.52 -0.11 -0.55 8.40 8.24 2d0iB1 ALA 162 HA -0.02 0.03 0.35 -0.75 4.34 3.94 2d0iB1 ALA 162 HB3 -0.04 0.02 0.05 -0.04 1.41 1.41 2d0iB1 ARG 163 H -0.01 0.58 -0.13 -0.55 8.46 8.35 2d0iB1 ARG 163 HA -0.00 0.05 0.38 -0.75 4.34 4.01 2d0iB1 ARG 163 HB2 0.00 0.05 0.09 -0.04 1.90 2.00 2d0iB1 ARG 163 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.73 2d0iB1 ARG 163 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 2d0iB1 ARG 163 HG3 -0.02 0.21 0.04 -0.04 1.67 1.87 2d0iB1 ARG 163 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.06 2d0iB1 ARG 163 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.14 2d0iB1 ARG 164 H 0.01 0.32 -0.39 -0.55 8.46 7.85 2d0iB1 ARG 164 HA 0.08 0.03 0.44 -0.75 4.34 4.14 2d0iB1 ARG 164 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 2d0iB1 ARG 164 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.76 2d0iB1 ARG 164 HG2 0.05 -0.05 0.00 -0.04 1.67 1.63 2d0iB1 ARG 164 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 2d0iB1 ARG 164 HD2 -0.00 0.01 -0.22 -0.04 3.22 2.97 2d0iB1 ARG 164 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.07 2d0iB1 LEU 165 H 0.02 0.42 -0.17 -0.55 8.37 8.09 2d0iB1 LEU 165 HA 0.13 0.02 0.41 -0.75 4.35 4.16 2d0iB1 LEU 165 HB2 -0.02 0.09 0.04 -0.04 1.64 1.71 2d0iB1 LEU 165 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 2d0iB1 LEU 165 HG -0.09 0.23 -0.01 -0.04 1.64 1.73 2d0iB1 LEU 165 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.62 2d0iB1 LEU 165 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.44 2d0iB1 ILE 166 H 0.05 0.37 -0.28 -0.55 8.25 7.85 2d0iB1 ILE 166 HA 0.02 0.04 0.32 -0.75 4.18 3.81 2d0iB1 ILE 166 HB 0.02 0.10 0.12 -0.04 1.89 2.09 2d0iB1 ILE 166 HG12 0.01 0.28 0.14 -0.04 1.49 1.88 2d0iB1 ILE 166 HG13 0.00 -0.08 0.05 -0.04 1.21 1.15 2d0iB1 ILE 166 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2d0iB1 ILE 166 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 2d0iB1 PRO 167 HA -0.02 0.07 0.48 -0.51 4.44 4.46 2d0iB1 PRO 167 HB2 -0.19 -0.01 0.05 -0.04 2.28 2.09 2d0iB1 PRO 167 HB3 -0.06 -0.02 0.10 -0.04 2.02 2.00 2d0iB1 PRO 167 HG2 -0.05 0.12 -0.02 -0.04 2.03 2.05 2d0iB1 PRO 167 HG3 -0.02 -0.04 0.05 -0.04 2.03 1.98 2d0iB1 PRO 167 HD2 0.11 0.17 -0.32 -0.04 3.68 3.60 2d0iB1 PRO 167 HD3 0.02 0.08 0.09 -0.04 3.65 3.80 2d0iB1 PHE 168 H 0.23 0.51 -0.63 -0.55 8.34 7.90 2d0iB1 PHE 168 HA 0.05 0.06 0.61 -0.75 4.62 4.59 2d0iB1 PHE 168 HB2 -0.04 0.27 0.10 -0.04 3.15 3.44 2d0iB1 PHE 168 HB3 -0.02 -0.11 0.03 -0.04 3.06 2.92 2d0iB1 PHE 168 HD2 -0.02 0.08 0.05 -0.04 7.28 7.35 2d0iB1 PHE 168 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 2d0iB1 PHE 168 HZ -0.03 -0.06 -0.05 -0.04 7.32 7.14 2d0iB1 GLY 169 H 0.03 0.46 -0.24 -0.55 8.43 8.14 2d0iB1 GLY 169 HA2 -0.13 0.07 0.32 -0.51 4.01 3.76 2d0iB1 GLY 169 HA3 -0.43 -0.02 0.50 -0.51 4.01 3.55 2d0iB1 VAL 170 H -0.04 0.16 -0.07 -0.55 8.24 7.74 2d0iB1 VAL 170 HA -0.16 0.19 0.71 -0.75 4.13 4.11 2d0iB1 VAL 170 HB -0.11 0.05 0.03 -0.04 2.12 2.05 2d0iB1 VAL 170 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 2d0iB1 VAL 170 HG23 -0.05 -0.00 -0.33 -0.04 0.95 0.53 2d0iB1 LYS 171 H -0.17 0.72 0.36 -0.55 8.42 8.77 2d0iB1 LYS 171 HA -0.11 0.14 0.83 -0.75 4.32 4.42 2d0iB1 LYS 171 HB2 -0.26 -0.03 0.12 -0.04 1.87 1.66 2d0iB1 LYS 171 HB3 -0.22 -0.01 0.03 -0.04 1.79 1.55 2d0iB1 LYS 171 HG2 -0.08 0.01 -0.02 -0.04 1.46 1.33 2d0iB1 LYS 171 HG3 -0.12 0.05 -0.21 -0.04 1.46 1.14 2d0iB1 LYS 171 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.56 2d0iB1 LYS 171 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 2d0iB1 LYS 171 HE2 -0.10 -0.06 -0.11 -0.04 2.99 2.69 2d0iB1 LYS 171 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 2d0iB1 LEU 172 H -0.08 0.27 0.14 -0.55 8.37 8.15 2d0iB1 LEU 172 HA -0.13 0.29 1.06 -0.75 4.35 4.81 2d0iB1 LEU 172 HB2 0.01 0.10 0.04 -0.04 1.64 1.75 2d0iB1 LEU 172 HB3 0.03 -0.07 -0.05 -0.04 1.64 1.51 2d0iB1 LEU 172 HG -0.04 0.04 -0.17 -0.04 1.64 1.43 2d0iB1 LEU 172 HD13 -0.02 0.05 -0.07 -0.04 0.93 0.85 2d0iB1 LEU 172 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2d0iB1 TYR 173 H 0.04 0.74 0.46 -0.55 8.29 8.98 2d0iB1 TYR 173 HA 0.10 0.18 0.88 -0.75 4.56 4.97 2d0iB1 TYR 173 HB2 0.03 -0.08 -0.06 -0.04 3.06 2.92 2d0iB1 TYR 173 HB3 0.01 -0.02 0.02 -0.04 2.98 2.96 2d0iB1 TYR 173 HD2 0.02 0.03 -0.13 -0.04 7.15 7.03 2d0iB1 TYR 173 HE2 0.01 0.13 -0.17 -0.04 6.85 6.78 2d0iB1 TYR 174 H 0.14 0.62 0.21 -0.55 8.29 8.71 2d0iB1 TYR 174 HA 0.10 0.13 0.64 -0.75 4.56 4.67 2d0iB1 TYR 174 HB2 0.07 0.09 0.10 -0.04 3.06 3.28 2d0iB1 TYR 174 HB3 0.07 0.03 -0.45 -0.04 2.98 2.59 2d0iB1 TYR 174 HD2 0.06 0.05 -0.54 -0.04 7.15 6.69 2d0iB1 TYR 174 HE2 0.09 0.02 -0.20 -0.04 6.85 6.72 2d0iB1 TRP 175 H 0.28 0.62 0.38 -0.55 7.97 8.71 2d0iB1 TRP 175 HA -0.58 0.19 0.83 -0.75 4.62 4.30 2d0iB1 TRP 175 HB2 -0.25 0.16 -0.12 -0.04 3.23 2.98 2d0iB1 TRP 175 HB3 -0.09 -0.09 0.02 -0.04 3.23 3.03 2d0iB1 TRP 175 HD1 -0.48 0.37 0.21 -0.04 7.22 7.28 2d0iB1 TRP 175 HE1 -0.01 0.02 0.03 -0.04 10.20 10.19 2d0iB1 TRP 175 HE3 -0.01 -0.06 -0.26 -0.04 7.59 7.21 2d0iB1 TRP 175 HZ2 -0.02 0.06 -0.05 -0.04 7.44 7.39 2d0iB1 TRP 175 HZ3 -0.01 -0.02 -0.11 -0.04 7.13 6.95 2d0iB1 TRP 175 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.06 2d0iB1 SER 176 H -1.39 0.39 0.14 -0.55 8.46 7.06 2d0iB1 SER 176 HA -0.53 0.02 0.63 -0.75 4.49 3.85 2d0iB1 SER 176 HB2 0.10 0.07 -0.15 -0.04 3.95 3.94 2d0iB1 SER 176 HB3 0.02 0.05 -0.27 -0.04 3.93 3.69 2d0iB1 ARG 177 H -0.56 0.13 0.13 -0.55 8.46 7.60 2d0iB1 ARG 177 HA -0.63 0.11 0.42 -0.75 4.34 3.48 2d0iB1 ARG 177 HB2 -0.50 0.02 0.06 -0.04 1.90 1.44 2d0iB1 ARG 177 HB3 -0.41 0.06 0.11 -0.04 1.80 1.52 2d0iB1 ARG 177 HG2 0.13 0.05 0.02 -0.04 1.67 1.83 2d0iB1 ARG 177 HG3 -0.15 -0.10 0.10 -0.04 1.67 1.49 2d0iB1 ARG 177 HD2 0.04 0.02 0.01 -0.04 3.22 3.26 2d0iB1 ARG 177 HD3 0.12 0.00 0.01 -0.04 3.22 3.31 2d0iB1 HIS 178 H -0.28 -0.03 -0.49 -0.55 8.41 7.07 2d0iB1 HIS 178 HA -0.10 0.18 0.79 -0.75 4.63 4.75 2d0iB1 HIS 178 HB2 -0.05 -0.05 0.09 -0.04 3.26 3.21 2d0iB1 HIS 178 HB3 -0.05 0.10 0.03 -0.04 3.20 3.23 2d0iB1 HIS 178 HD2 -0.03 -0.06 -0.05 -0.04 6.97 6.79 2d0iB1 HIS 178 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2d0iB1 ARG 179 H -0.11 0.18 0.01 -0.55 8.46 7.98 2d0iB1 ARG 179 HA 0.06 -0.03 0.29 -0.75 4.34 3.91 2d0iB1 ARG 179 HB2 -0.51 0.05 0.10 -0.04 1.90 1.50 2d0iB1 ARG 179 HB3 -0.21 0.02 0.06 -0.04 1.80 1.63 2d0iB1 ARG 179 HG2 -0.13 -0.07 -0.23 -0.04 1.67 1.19 2d0iB1 ARG 179 HG3 -0.30 -0.02 -0.02 -0.04 1.67 1.30 2d0iB1 ARG 179 HD2 -1.41 0.02 -0.02 -0.04 3.22 1.77 2d0iB1 ARG 179 HD3 -0.39 0.02 -0.03 -0.04 3.22 2.77 2d0iB1 LYS 180 H 0.28 0.16 0.06 -0.55 8.42 8.36 2d0iB1 LYS 180 HA 0.01 0.23 0.99 -0.75 4.32 4.80 2d0iB1 LYS 180 HB2 -0.04 0.02 0.18 -0.04 1.87 1.99 2d0iB1 LYS 180 HB3 -0.04 -0.20 0.14 -0.04 1.79 1.66 2d0iB1 LYS 180 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 2d0iB1 LYS 180 HG3 0.00 0.08 -0.00 -0.04 1.46 1.50 2d0iB1 LYS 180 HD2 0.06 0.32 -0.08 -0.04 1.69 1.96 2d0iB1 LYS 180 HD3 0.00 -0.05 0.03 -0.04 1.68 1.63 2d0iB1 LYS 180 HE2 0.01 0.03 0.06 -0.04 2.99 3.04 2d0iB1 LYS 180 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2d0iB1 VAL 181 H -0.00 0.29 -0.01 -0.55 8.24 7.97 2d0iB1 VAL 181 HA 0.04 0.09 0.34 -0.75 4.13 3.85 2d0iB1 VAL 181 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 2d0iB1 VAL 181 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 2d0iB1 VAL 181 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 2d0iB1 ASN 182 H -0.01 0.10 -0.16 -0.55 8.53 7.92 2d0iB1 ASN 182 HA -0.00 0.13 0.44 -0.75 4.76 4.58 2d0iB1 ASN 182 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 2d0iB1 ASN 182 HB3 -0.01 0.07 0.00 -0.04 2.79 2.80 2d0iB1 ASN 182 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 2d0iB1 ASN 182 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 2d0iB1 VAL 183 H -0.03 0.13 -0.21 -0.55 8.24 7.57 2d0iB1 VAL 183 HA -0.05 0.08 0.47 -0.75 4.13 3.87 2d0iB1 VAL 183 HB -0.16 0.11 0.10 -0.04 2.12 2.13 2d0iB1 VAL 183 HG13 -0.19 0.01 -0.12 -0.04 0.97 0.63 2d0iB1 VAL 183 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 2d0iB1 GLU 184 H 0.00 0.34 -0.21 -0.55 8.60 8.19 2d0iB1 GLU 184 HA 0.05 0.09 0.41 -0.75 4.29 4.09 2d0iB1 GLU 184 HB2 0.08 0.13 0.19 -0.04 2.09 2.45 2d0iB1 GLU 184 HB3 0.11 0.02 -0.01 -0.04 1.99 2.08 2d0iB1 GLU 184 HG2 0.45 0.32 0.10 -0.04 2.34 3.16 2d0iB1 GLU 184 HG3 0.28 -0.05 -0.01 -0.04 2.34 2.51 2d0iB1 LYS 185 H 0.02 0.28 -0.19 -0.55 8.42 7.98 2d0iB1 LYS 185 HA 0.03 0.15 0.65 -0.75 4.32 4.40 2d0iB1 LYS 185 HB2 0.01 0.01 0.06 -0.04 1.87 1.92 2d0iB1 LYS 185 HB3 0.02 -0.02 0.07 -0.04 1.79 1.81 2d0iB1 LYS 185 HG2 0.00 0.03 0.15 -0.04 1.46 1.60 2d0iB1 LYS 185 HG3 0.00 0.07 -0.13 -0.04 1.46 1.37 2d0iB1 LYS 185 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2d0iB1 LYS 185 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2d0iB1 LYS 185 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2d0iB1 LYS 185 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.89 2d0iB1 GLU 186 H -0.00 0.34 -0.08 -0.55 8.60 8.31 2d0iB1 GLU 186 HA -0.00 0.05 0.45 -0.75 4.29 4.03 2d0iB1 GLU 186 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 2d0iB1 GLU 186 HB3 -0.02 -0.08 0.20 -0.04 1.99 2.05 2d0iB1 GLU 186 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 2d0iB1 GLU 186 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.20 2d0iB1 LEU 187 H -0.02 0.68 0.03 -0.55 8.37 8.51 2d0iB1 LEU 187 HA -0.01 0.19 0.71 -0.75 4.35 4.49 2d0iB1 LEU 187 HB2 -0.05 0.03 0.00 -0.04 1.64 1.58 2d0iB1 LEU 187 HB3 -0.03 0.01 0.02 -0.04 1.64 1.61 2d0iB1 LEU 187 HG -0.04 -0.08 -0.07 -0.04 1.64 1.41 2d0iB1 LEU 187 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.73 2d0iB1 LEU 187 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.77 2d0iB1 LYS 188 H 0.01 0.07 -0.71 -0.55 8.42 7.23 2d0iB1 LYS 188 HA 0.04 0.15 0.35 -0.75 4.32 4.11 2d0iB1 LYS 188 HB2 0.01 0.15 -0.16 -0.04 1.87 1.83 2d0iB1 LYS 188 HB3 0.03 -0.07 0.24 -0.04 1.79 1.95 2d0iB1 LYS 188 HG2 0.01 0.09 -0.17 -0.04 1.46 1.35 2d0iB1 LYS 188 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2d0iB1 LYS 188 HD2 0.03 -0.06 0.06 -0.04 1.69 1.68 2d0iB1 LYS 188 HD3 0.02 0.09 0.12 -0.04 1.68 1.87 2d0iB1 LYS 188 HE2 0.02 -0.08 0.04 -0.04 2.99 2.93 2d0iB1 LYS 188 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 2d0iB1 ALA 189 H 0.04 0.05 -0.20 -0.55 8.40 7.74 2d0iB1 ALA 189 HA 0.12 0.31 0.66 -0.75 4.34 4.68 2d0iB1 ALA 189 HB3 0.04 -0.04 -0.23 -0.04 1.41 1.14 2d0iB1 ARG 190 H 0.28 0.66 0.27 -0.55 8.46 9.12 2d0iB1 ARG 190 HA 0.20 0.03 0.66 -0.75 4.34 4.49 2d0iB1 ARG 190 HB2 0.19 0.07 0.07 -0.04 1.90 2.19 2d0iB1 ARG 190 HB3 0.31 0.02 0.20 -0.04 1.80 2.28 2d0iB1 ARG 190 HG2 0.01 0.12 -0.25 -0.04 1.67 1.50 2d0iB1 ARG 190 HG3 0.08 -0.05 0.02 -0.04 1.67 1.67 2d0iB1 ARG 190 HD2 0.06 0.01 -0.01 -0.04 3.22 3.23 2d0iB1 ARG 190 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.11 2d0iB1 TYR 191 H 0.24 0.11 0.18 -0.55 8.29 8.27 2d0iB1 TYR 191 HA -0.61 0.16 0.52 -0.75 4.56 3.88 2d0iB1 TYR 191 HB2 -0.13 -0.05 0.08 -0.04 3.06 2.91 2d0iB1 TYR 191 HB3 -0.06 0.00 0.12 -0.04 2.98 2.99 2d0iB1 TYR 191 HD2 -0.43 -0.03 -0.15 -0.04 7.15 6.50 2d0iB1 TYR 191 HE2 -0.23 -0.05 -0.04 -0.04 6.85 6.48 2d0iB1 MET 192 H -0.81 0.59 0.42 -0.55 8.47 8.12 2d0iB1 MET 192 HA -0.21 0.12 0.71 -0.75 4.52 4.38 2d0iB1 MET 192 HB2 -0.19 -0.02 -0.10 -0.04 2.15 1.79 2d0iB1 MET 192 HB3 -0.19 -0.09 -0.02 -0.04 2.03 1.69 2d0iB1 MET 192 HG2 -0.22 0.08 -0.15 -0.04 2.63 2.30 2d0iB1 MET 192 HG3 -0.20 0.13 -0.44 -0.04 2.56 2.01 2d0iB1 MET 192 HE3 -0.85 0.02 -0.09 -0.04 2.10 1.14 2d0iB1 ASP 193 H -0.13 0.14 0.14 -0.55 8.40 8.00 2d0iB1 ASP 193 HA -0.03 0.11 0.54 -0.75 4.63 4.49 2d0iB1 ASP 193 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.67 2d0iB1 ASP 193 HB3 -0.10 -0.04 0.12 -0.04 2.70 2.64 2d0iB1 ILE 194 H -0.53 0.16 0.15 -0.55 8.25 7.49 2d0iB1 ILE 194 HA -0.37 0.11 0.28 -0.75 4.18 3.44 2d0iB1 ILE 194 HB -0.45 -0.04 0.15 -0.04 1.89 1.51 2d0iB1 ILE 194 HG12 -1.25 0.00 0.01 -0.04 1.49 0.21 2d0iB1 ILE 194 HG13 -1.83 -0.05 0.11 -0.04 1.21 -0.60 2d0iB1 ILE 194 HG23 -0.31 0.04 -0.16 -0.04 0.93 0.46 2d0iB1 ILE 194 HD13 -1.07 0.02 0.02 -0.04 0.88 -0.19 2d0iB1 ASP 195 H -0.19 0.09 -0.06 -0.55 8.40 7.68 2d0iB1 ASP 195 HA -0.12 0.14 0.42 -0.75 4.63 4.32 2d0iB1 ASP 195 HB2 -0.10 -0.04 0.04 -0.04 2.71 2.58 2d0iB1 ASP 195 HB3 -0.08 0.11 0.00 -0.04 2.70 2.69 2d0iB1 GLU 196 H -0.12 -0.01 -0.37 -0.55 8.60 7.55 2d0iB1 GLU 196 HA -0.08 0.13 0.39 -0.75 4.29 3.98 2d0iB1 GLU 196 HB2 -0.09 -0.07 0.07 -0.04 2.09 1.96 2d0iB1 GLU 196 HB3 -0.12 0.00 0.06 -0.04 1.99 1.89 2d0iB1 GLU 196 HG2 -0.13 0.07 -0.07 -0.04 2.34 2.16 2d0iB1 GLU 196 HG3 -0.08 0.03 0.03 -0.04 2.34 2.27 2d0iB1 LEU 197 H -0.12 0.47 -0.26 -0.55 8.37 7.91 2d0iB1 LEU 197 HA -0.08 0.06 0.32 -0.75 4.35 3.89 2d0iB1 LEU 197 HB2 -0.08 -0.00 -0.16 -0.04 1.64 1.36 2d0iB1 LEU 197 HB3 -0.07 0.10 -0.00 -0.04 1.64 1.63 2d0iB1 LEU 197 HG 0.11 0.01 -0.18 -0.04 1.64 1.54 2d0iB1 LEU 197 HD13 0.09 -0.02 -0.41 -0.04 0.93 0.55 2d0iB1 LEU 197 HD23 0.04 0.00 -0.41 -0.04 0.89 0.48 2d0iB1 LEU 198 H -0.08 0.43 -0.14 -0.55 8.37 8.03 2d0iB1 LEU 198 HA -0.02 0.02 0.28 -0.75 4.35 3.88 2d0iB1 LEU 198 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 2d0iB1 LEU 198 HB3 -0.05 0.06 -0.06 -0.04 1.64 1.55 2d0iB1 LEU 198 HG -0.10 0.18 0.01 -0.04 1.64 1.69 2d0iB1 LEU 198 HD13 -0.11 -0.04 -0.09 -0.04 0.93 0.66 2d0iB1 LEU 198 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 2d0iB1 GLU 199 H -0.05 0.20 -0.49 -0.55 8.60 7.71 2d0iB1 GLU 199 HA -0.02 0.21 0.58 -0.75 4.29 4.30 2d0iB1 GLU 199 HB2 -0.05 -0.00 0.15 -0.04 2.09 2.15 2d0iB1 GLU 199 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 2d0iB1 GLU 199 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2d0iB1 GLU 199 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 2d0iB1 LYS 200 H -0.02 0.30 -0.10 -0.55 8.42 8.04 2d0iB1 LYS 200 HA 0.04 0.16 0.69 -0.75 4.32 4.45 2d0iB1 LYS 200 HB2 -0.13 -0.02 0.03 -0.04 1.87 1.71 2d0iB1 LYS 200 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2d0iB1 LYS 200 HG2 -0.04 0.00 -0.06 -0.04 1.46 1.32 2d0iB1 LYS 200 HG3 -0.08 0.11 0.04 -0.04 1.46 1.48 2d0iB1 LYS 200 HD2 -0.26 -0.05 -0.07 -0.04 1.69 1.27 2d0iB1 LYS 200 HD3 -0.17 -0.00 -0.02 -0.04 1.68 1.45 2d0iB1 LYS 200 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 2d0iB1 LYS 200 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.78 2d0iB1 SER 201 H 0.08 0.36 -0.20 -0.55 8.46 8.16 2d0iB1 SER 201 HA 0.15 0.03 0.62 -0.75 4.49 4.55 2d0iB1 SER 201 HB2 0.07 0.05 -0.08 -0.04 3.95 3.96 2d0iB1 SER 201 HB3 0.07 -0.00 -0.03 -0.04 3.93 3.93 2d0iB1 ASP 202 H 0.03 0.53 0.42 -0.55 8.40 8.82 2d0iB1 ASP 202 HA 0.06 0.22 0.74 -0.75 4.63 4.89 2d0iB1 ASP 202 HB2 0.02 -0.03 0.23 -0.04 2.71 2.89 2d0iB1 ASP 202 HB3 0.10 0.03 0.12 -0.04 2.70 2.90 2d0iB1 ILE 203 H 0.03 0.37 0.33 -0.55 8.25 8.43 2d0iB1 ILE 203 HA 0.12 0.23 0.97 -0.75 4.18 4.75 2d0iB1 ILE 203 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 2d0iB1 ILE 203 HG12 -0.04 0.07 -0.13 -0.04 1.49 1.35 2d0iB1 ILE 203 HG13 0.04 -0.07 -0.45 -0.04 1.21 0.69 2d0iB1 ILE 203 HG23 -0.05 -0.03 -0.23 -0.04 0.93 0.58 2d0iB1 ILE 203 HD13 -0.18 0.00 -0.14 -0.04 0.88 0.53 2d0iB1 VAL 204 H 0.05 0.77 0.35 -0.55 8.24 8.86 2d0iB1 VAL 204 HA 0.03 0.28 1.13 -0.75 4.13 4.81 2d0iB1 VAL 204 HB 0.02 0.02 0.15 -0.04 2.12 2.28 2d0iB1 VAL 204 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.71 2d0iB1 VAL 204 HG23 0.02 0.01 -0.21 -0.04 0.95 0.74 2d0iB1 ILE 205 H 0.02 0.75 0.38 -0.55 8.25 8.86 2d0iB1 ILE 205 HA -0.01 0.25 1.13 -0.75 4.18 4.80 2d0iB1 ILE 205 HB -0.00 -0.04 0.04 -0.04 1.89 1.84 2d0iB1 ILE 205 HG12 -0.06 0.03 -0.23 -0.04 1.49 1.19 2d0iB1 ILE 205 HG13 -0.03 0.01 -0.42 -0.04 1.21 0.73 2d0iB1 ILE 205 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2d0iB1 ILE 205 HD13 -0.07 0.00 -0.20 -0.04 0.88 0.58 2d0iB1 LEU 206 H -0.01 0.69 0.40 -0.55 8.37 8.90 2d0iB1 LEU 206 HA 0.04 0.17 1.01 -0.75 4.35 4.82 2d0iB1 LEU 206 HB2 -0.01 -0.22 0.37 -0.04 1.64 1.73 2d0iB1 LEU 206 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 2d0iB1 LEU 206 HG 0.01 0.23 0.00 -0.04 1.64 1.85 2d0iB1 LEU 206 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2d0iB1 LEU 206 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 2d0iB1 ALA 207 H 0.05 0.81 0.24 -0.55 8.40 8.96 2d0iB1 ALA 207 HA 0.00 0.06 0.71 -0.75 4.34 4.36 2d0iB1 ALA 207 HB3 0.02 0.03 -0.05 -0.04 1.41 1.36 2d0iB1 LEU 208 H 0.03 0.09 -0.02 -0.55 8.37 7.92 2d0iB1 LEU 208 HA 0.06 0.15 1.00 -0.75 4.35 4.81 2d0iB1 LEU 208 HB2 0.08 -0.06 0.05 -0.04 1.64 1.66 2d0iB1 LEU 208 HB3 0.11 0.16 -0.02 -0.04 1.64 1.85 2d0iB1 LEU 208 HG 0.17 0.25 -0.53 -0.04 1.64 1.49 2d0iB1 LEU 208 HD13 0.25 0.00 -0.08 -0.04 0.93 1.07 2d0iB1 LEU 208 HD23 0.21 -0.02 -0.00 -0.04 0.89 1.04 2d0iB1 PRO 209 HA -0.12 0.02 0.49 -0.51 4.44 4.32 2d0iB1 PRO 209 HB2 -0.20 0.07 -0.04 -0.04 2.28 2.06 2d0iB1 PRO 209 HB3 -0.16 0.05 0.08 -0.04 2.02 1.95 2d0iB1 PRO 209 HG2 0.07 0.00 0.02 -0.04 2.03 2.08 2d0iB1 PRO 209 HG3 0.12 0.08 0.06 -0.04 2.03 2.25 2d0iB1 PRO 209 HD2 0.08 0.06 0.25 -0.04 3.68 4.03 2d0iB1 PRO 209 HD3 0.05 0.13 0.19 -0.04 3.65 3.99 2d0iB1 LEU 210 H -0.08 0.06 0.12 -0.55 8.37 7.93 2d0iB1 LEU 210 HA 0.04 0.13 0.55 -0.75 4.35 4.32 2d0iB1 LEU 210 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 2d0iB1 LEU 210 HB3 0.00 -0.06 0.13 -0.04 1.64 1.68 2d0iB1 LEU 210 HG 0.08 0.05 -0.38 -0.04 1.64 1.35 2d0iB1 LEU 210 HD13 0.13 -0.01 -0.24 -0.04 0.93 0.78 2d0iB1 LEU 210 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 2d0iB1 THR 211 H 0.08 0.19 0.12 -0.55 8.28 8.12 2d0iB1 THR 211 HA 0.06 0.26 0.75 -0.75 4.39 4.71 2d0iB1 THR 211 HB 0.08 -0.00 0.15 -0.04 4.32 4.51 2d0iB1 THR 211 HG23 0.09 0.06 -0.33 -0.04 1.22 1.00 2d0iB1 ARG 212 H 0.05 0.20 0.15 -0.55 8.46 8.32 2d0iB1 ARG 212 HA 0.02 0.11 0.41 -0.75 4.34 4.13 2d0iB1 ARG 212 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2d0iB1 ARG 212 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 2d0iB1 ARG 212 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.58 2d0iB1 ARG 212 HG3 -0.07 0.01 0.07 -0.04 1.67 1.65 2d0iB1 ARG 212 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2d0iB1 ARG 212 HD3 -0.03 0.04 -0.00 -0.04 3.22 3.19 2d0iB1 ASP 213 H 0.07 0.00 -0.19 -0.55 8.40 7.73 2d0iB1 ASP 213 HA 0.06 0.20 0.47 -0.75 4.63 4.61 2d0iB1 ASP 213 HB2 0.09 -0.08 0.04 -0.04 2.71 2.72 2d0iB1 ASP 213 HB3 0.09 0.06 -0.01 -0.04 2.70 2.80 2d0iB1 THR 214 H 0.10 -0.03 -0.24 -0.55 8.28 7.56 2d0iB1 THR 214 HA 0.05 0.22 0.71 -0.75 4.39 4.63 2d0iB1 THR 214 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 2d0iB1 THR 214 HG23 0.16 -0.00 -0.03 -0.04 1.22 1.31 2d0iB1 TYR 215 H 0.18 0.23 -0.54 -0.55 8.29 7.62 2d0iB1 TYR 215 HA 0.04 -0.06 0.36 -0.75 4.56 4.15 2d0iB1 TYR 215 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.05 2d0iB1 TYR 215 HB3 -0.01 0.20 0.11 -0.04 2.98 3.23 2d0iB1 TYR 215 HD2 -0.06 -0.02 -0.10 -0.04 7.15 6.93 2d0iB1 TYR 215 HE2 -0.25 -0.03 -0.04 -0.04 6.85 6.48 2d0iB1 HIS 216 H -0.26 0.61 0.26 -0.55 8.41 8.48 2d0iB1 HIS 216 HA -0.30 -0.02 -0.18 -0.75 4.63 3.38 2d0iB1 HIS 216 HB2 -0.42 0.14 -0.36 -0.04 3.26 2.57 2d0iB1 HIS 216 HB3 -0.21 -0.12 0.05 -0.04 3.20 2.89 2d0iB1 HIS 216 HD2 -0.64 0.35 -0.05 -0.04 6.97 6.59 2d0iB1 HIS 216 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.68 2d0iB1 ILE 217 H -0.05 0.35 -0.22 -0.55 8.25 7.77 2d0iB1 ILE 217 HA -0.07 0.07 0.26 -0.75 4.18 3.68 2d0iB1 ILE 217 HB -0.04 0.03 0.10 -0.04 1.89 1.94 2d0iB1 ILE 217 HG12 -0.19 -0.01 -0.08 -0.04 1.49 1.17 2d0iB1 ILE 217 HG13 -0.20 0.02 0.07 -0.04 1.21 1.07 2d0iB1 ILE 217 HG23 -0.05 0.02 0.00 -0.04 0.93 0.86 2d0iB1 ILE 217 HD13 -0.26 -0.03 -0.02 -0.04 0.88 0.52 2d0iB1 ILE 218 H -0.11 0.47 -0.26 -0.55 8.25 7.80 2d0iB1 ILE 218 HA -0.11 0.15 0.73 -0.75 4.18 4.19 2d0iB1 ILE 218 HB -0.13 -0.11 0.17 -0.04 1.89 1.77 2d0iB1 ILE 218 HG12 -0.07 -0.04 -0.13 -0.04 1.49 1.21 2d0iB1 ILE 218 HG13 -0.06 0.01 -0.10 -0.04 1.21 1.01 2d0iB1 ILE 218 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 2d0iB1 ILE 218 HD13 -0.08 0.05 -0.18 -0.04 0.88 0.63 2d0iB1 ASN 219 H -0.10 0.25 -0.10 -0.55 8.53 8.03 2d0iB1 ASN 219 HA -0.17 0.06 0.65 -0.75 4.76 4.54 2d0iB1 ASN 219 HB2 -0.03 -0.16 0.19 -0.04 2.88 2.84 2d0iB1 ASN 219 HB3 -0.02 0.29 0.10 -0.04 2.79 3.12 2d0iB1 ASN 219 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 2d0iB1 ASN 219 HD22 -0.03 0.15 0.04 -0.04 7.74 7.86 2d0iB1 GLU 220 H -0.07 0.17 0.17 -0.55 8.60 8.33 2d0iB1 GLU 220 HA -0.09 0.08 0.37 -0.75 4.29 3.90 2d0iB1 GLU 220 HB2 -0.05 -0.02 0.17 -0.04 2.09 2.15 2d0iB1 GLU 220 HB3 -0.04 -0.01 0.15 -0.04 1.99 2.05 2d0iB1 GLU 220 HG2 -0.04 0.06 -0.23 -0.04 2.34 2.08 2d0iB1 GLU 220 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 2d0iB1 GLU 221 H -0.05 0.08 -0.10 -0.55 8.60 7.99 2d0iB1 GLU 221 HA -0.05 0.13 0.40 -0.75 4.29 4.02 2d0iB1 GLU 221 HB2 -0.05 -0.04 0.05 -0.04 2.09 2.01 2d0iB1 GLU 221 HB3 -0.04 0.09 -0.00 -0.04 1.99 1.99 2d0iB1 GLU 221 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 2d0iB1 GLU 221 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 2d0iB1 ARG 222 H -0.07 0.03 -0.30 -0.55 8.46 7.56 2d0iB1 ARG 222 HA -0.07 0.11 0.42 -0.75 4.34 4.05 2d0iB1 ARG 222 HB2 -0.09 -0.07 0.10 -0.04 1.90 1.80 2d0iB1 ARG 222 HB3 -0.09 0.06 -0.01 -0.04 1.80 1.71 2d0iB1 ARG 222 HG2 -0.09 0.03 0.01 -0.04 1.67 1.57 2d0iB1 ARG 222 HG3 -0.08 -0.10 -0.00 -0.04 1.67 1.45 2d0iB1 ARG 222 HD2 -0.10 0.05 0.16 -0.04 3.22 3.28 2d0iB1 ARG 222 HD3 -0.13 0.04 0.07 -0.04 3.22 3.16 2d0iB1 VAL 223 H -0.09 0.40 -0.32 -0.55 8.24 7.68 2d0iB1 VAL 223 HA -0.10 0.04 0.30 -0.75 4.13 3.63 2d0iB1 VAL 223 HB -0.10 0.15 0.08 -0.04 2.12 2.22 2d0iB1 VAL 223 HG13 -0.11 0.03 -0.22 -0.04 0.97 0.62 2d0iB1 VAL 223 HG23 -0.15 0.01 -0.24 -0.04 0.95 0.53 2d0iB1 LYS 224 H -0.07 0.33 -0.27 -0.55 8.42 7.86 2d0iB1 LYS 224 HA -0.06 0.02 0.34 -0.75 4.32 3.87 2d0iB1 LYS 224 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.85 2d0iB1 LYS 224 HB3 -0.05 -0.05 0.12 -0.04 1.79 1.77 2d0iB1 LYS 224 HG2 -0.05 0.61 0.17 -0.04 1.46 2.15 2d0iB1 LYS 224 HG3 -0.04 -0.01 -0.25 -0.04 1.46 1.12 2d0iB1 LYS 224 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 2d0iB1 LYS 224 HD3 -0.04 -0.11 0.06 -0.04 1.68 1.55 2d0iB1 LYS 224 HE2 -0.03 -0.08 0.00 -0.04 2.99 2.84 2d0iB1 LYS 224 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.93 2d0iB1 LYS 225 H -0.06 0.20 -0.51 -0.55 8.42 7.50 2d0iB1 LYS 225 HA -0.04 0.04 0.43 -0.75 4.32 4.00 2d0iB1 LYS 225 HB2 -0.06 0.20 0.06 -0.04 1.87 2.04 2d0iB1 LYS 225 HB3 -0.05 0.04 -0.05 -0.04 1.79 1.69 2d0iB1 LYS 225 HG2 -0.05 -0.00 0.00 -0.04 1.46 1.37 2d0iB1 LYS 225 HG3 -0.05 0.03 0.03 -0.04 1.46 1.43 2d0iB1 LYS 225 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 2d0iB1 LYS 225 HD3 -0.06 0.07 -0.01 -0.04 1.68 1.64 2d0iB1 LYS 225 HE2 -0.06 -0.05 -0.10 -0.04 2.99 2.74 2d0iB1 LYS 225 HE3 -0.07 -0.13 -0.02 -0.04 2.99 2.73 2d0iB1 LEU 226 H -0.06 0.39 -0.52 -0.55 8.37 7.63 2d0iB1 LEU 226 HA -0.04 0.29 0.63 -0.75 4.35 4.48 2d0iB1 LEU 226 HB2 -0.07 0.08 0.06 -0.04 1.64 1.67 2d0iB1 LEU 226 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.49 2d0iB1 LEU 226 HG -0.06 0.09 -0.10 -0.04 1.64 1.54 2d0iB1 LEU 226 HD13 -0.06 -0.06 -0.11 -0.04 0.93 0.66 2d0iB1 LEU 226 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.74 2d0iB1 GLU 227 H -0.05 0.30 -0.43 -0.55 8.60 7.86 2d0iB1 GLU 227 HA -0.07 -0.08 0.08 -0.75 4.29 3.47 2d0iB1 GLU 227 HB2 -0.05 0.06 0.13 -0.04 2.09 2.19 2d0iB1 GLU 227 HB3 -0.04 0.02 0.07 -0.04 1.99 1.99 2d0iB1 GLU 227 HG2 -0.04 0.11 -0.02 -0.04 2.34 2.34 2d0iB1 GLU 227 HG3 -0.05 -0.14 0.06 -0.04 2.34 2.17 2d0iB1 GLY 228 H -0.09 0.68 0.38 -0.55 8.43 8.86 2d0iB1 GLY 228 HA2 -0.10 0.01 0.46 -0.51 4.01 3.87 2d0iB1 GLY 228 HA3 -0.07 0.04 0.59 -0.51 4.01 4.07 2d0iB1 LYS 229 H -0.12 0.56 0.04 -0.55 8.42 8.34 2d0iB1 LYS 229 HA -0.18 0.25 1.09 -0.75 4.32 4.73 2d0iB1 LYS 229 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.78 2d0iB1 LYS 229 HB3 0.01 -0.01 0.13 -0.04 1.79 1.87 2d0iB1 LYS 229 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 2d0iB1 LYS 229 HG3 -0.04 0.05 -0.39 -0.04 1.46 1.04 2d0iB1 LYS 229 HD2 -0.02 -0.10 0.04 -0.04 1.69 1.57 2d0iB1 LYS 229 HD3 0.01 0.11 0.01 -0.04 1.68 1.76 2d0iB1 LYS 229 HE2 0.01 -0.12 -0.02 -0.04 2.99 2.82 2d0iB1 LYS 229 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 2d0iB1 TYR 230 H 0.13 0.56 0.41 -0.55 8.29 8.84 2d0iB1 TYR 230 HA -0.01 0.22 1.12 -0.75 4.56 5.14 2d0iB1 TYR 230 HB2 -0.04 -0.10 0.14 -0.04 3.06 3.02 2d0iB1 TYR 230 HB3 -0.05 -0.05 -0.04 -0.04 2.98 2.80 2d0iB1 TYR 230 HD2 -0.05 0.06 -0.05 -0.04 7.15 7.06 2d0iB1 TYR 230 HE2 -0.06 0.08 -0.06 -0.04 6.85 6.77 2d0iB1 LEU 231 H 0.14 0.71 0.38 -0.55 8.37 9.05 2d0iB1 LEU 231 HA 0.07 0.23 1.12 -0.75 4.35 5.02 2d0iB1 LEU 231 HB2 0.05 0.06 -0.07 -0.04 1.64 1.64 2d0iB1 LEU 231 HB3 0.27 -0.01 0.18 -0.04 1.64 2.04 2d0iB1 LEU 231 HG 0.24 -0.07 -0.25 -0.04 1.64 1.51 2d0iB1 LEU 231 HD13 0.03 0.04 -0.02 -0.04 0.93 0.93 2d0iB1 LEU 231 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.65 2d0iB1 VAL 232 H 0.01 0.74 0.44 -0.55 8.24 8.88 2d0iB1 VAL 232 HA -0.17 0.29 1.09 -0.75 4.13 4.58 2d0iB1 VAL 232 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 2d0iB1 VAL 232 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.62 2d0iB1 VAL 232 HG23 -0.10 0.02 -0.25 -0.04 0.95 0.58 2d0iB1 ASN 233 H -0.27 0.70 0.42 -0.55 8.53 8.84 2d0iB1 ASN 233 HA -0.06 0.09 1.15 -0.75 4.76 5.18 2d0iB1 ASN 233 HB2 0.04 0.09 -0.07 -0.04 2.88 2.90 2d0iB1 ASN 233 HB3 -0.21 -0.01 0.20 -0.04 2.79 2.73 2d0iB1 ASN 233 HD21 -0.03 0.15 -0.04 -0.04 7.03 7.07 2d0iB1 ASN 233 HD22 0.05 0.06 -0.04 -0.04 7.74 7.77 2d0iB1 ILE 234 H -0.07 0.46 0.29 -0.55 8.25 8.38 2d0iB1 ILE 234 HA -0.13 0.08 0.90 -0.75 4.18 4.27 2d0iB1 ILE 234 HB -0.05 -0.04 0.14 -0.04 1.89 1.89 2d0iB1 ILE 234 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.35 2d0iB1 ILE 234 HG13 -0.04 0.10 0.01 -0.04 1.21 1.23 2d0iB1 ILE 234 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 2d0iB1 ILE 234 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.60 2d0iB1 GLY 235 H -0.07 0.04 0.06 -0.55 8.43 7.91 2d0iB1 GLY 235 HA2 -0.05 0.13 0.60 -0.51 4.01 4.17 2d0iB1 GLY 235 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 2d0iB1 ARG 236 H -0.05 0.27 0.14 -0.55 8.46 8.27 2d0iB1 ARG 236 HA -0.07 0.21 0.66 -0.75 4.34 4.38 2d0iB1 ARG 236 HB2 -0.00 -0.02 -0.02 -0.04 1.90 1.82 2d0iB1 ARG 236 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 2d0iB1 ARG 236 HG2 -0.02 0.01 -0.40 -0.04 1.67 1.22 2d0iB1 ARG 236 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.56 2d0iB1 ARG 236 HD2 0.06 0.01 0.05 -0.04 3.22 3.30 2d0iB1 ARG 236 HD3 0.03 0.15 0.17 -0.04 3.22 3.52 2d0iB1 GLY 237 H -0.00 0.28 -0.07 -0.55 8.43 8.09 2d0iB1 GLY 237 HA2 -0.04 0.18 0.15 -0.51 4.01 3.79 2d0iB1 GLY 237 HA3 0.04 -0.03 -0.26 -0.51 4.01 3.25 2d0iB1 ALA 238 H 0.06 0.13 -0.19 -0.55 8.40 7.84 2d0iB1 ALA 238 HA 0.07 0.17 0.37 -0.75 4.34 4.19 2d0iB1 ALA 238 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 2d0iB1 LEU 239 H -0.01 0.34 -0.80 -0.55 8.37 7.35 2d0iB1 LEU 239 HA -0.02 0.11 0.51 -0.75 4.35 4.20 2d0iB1 LEU 239 HB2 -0.02 0.13 0.09 -0.04 1.64 1.79 2d0iB1 LEU 239 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 2d0iB1 LEU 239 HG -0.00 -0.10 0.01 -0.04 1.64 1.51 2d0iB1 LEU 239 HD13 -0.01 0.03 0.06 -0.04 0.93 0.98 2d0iB1 LEU 239 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 2d0iB1 VAL 240 H -0.08 0.59 -0.06 -0.55 8.24 8.13 2d0iB1 VAL 240 HA -0.22 0.22 0.96 -0.75 4.13 4.34 2d0iB1 VAL 240 HB -0.22 0.07 -0.08 -0.04 2.12 1.85 2d0iB1 VAL 240 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.71 2d0iB1 VAL 240 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 2d0iB1 ASP 241 H -0.42 0.69 0.14 -0.55 8.40 8.26 2d0iB1 ASP 241 HA -1.07 0.11 0.64 -0.75 4.63 3.55 2d0iB1 ASP 241 HB2 -0.61 0.08 0.17 -0.04 2.71 2.32 2d0iB1 ASP 241 HB3 -0.31 0.07 0.24 -0.04 2.70 2.66 2d0iB1 GLU 242 H -0.15 0.40 0.02 -0.55 8.60 8.32 2d0iB1 GLU 242 HA -0.15 0.10 0.25 -0.75 4.29 3.73 2d0iB1 GLU 242 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 2d0iB1 GLU 242 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 2d0iB1 GLU 242 HG2 0.21 0.02 -0.10 -0.04 2.34 2.42 2d0iB1 GLU 242 HG3 0.10 0.07 0.05 -0.04 2.34 2.52 2d0iB1 LYS 243 H -0.05 0.10 -0.25 -0.55 8.42 7.66 2d0iB1 LYS 243 HA -0.03 0.09 0.45 -0.75 4.32 4.07 2d0iB1 LYS 243 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 2d0iB1 LYS 243 HB3 -0.03 0.09 -0.01 -0.04 1.79 1.80 2d0iB1 LYS 243 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2d0iB1 LYS 243 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 2d0iB1 LYS 243 HD2 -0.01 0.06 -0.00 -0.04 1.69 1.70 2d0iB1 LYS 243 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2d0iB1 LYS 243 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 2d0iB1 LYS 243 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2d0iB1 ALA 244 H -0.11 0.11 -0.14 -0.55 8.40 7.72 2d0iB1 ALA 244 HA -0.08 0.07 0.40 -0.75 4.34 3.97 2d0iB1 ALA 244 HB3 -0.12 0.05 0.08 -0.04 1.41 1.37 2d0iB1 VAL 245 H -0.19 0.32 -0.29 -0.55 8.24 7.54 2d0iB1 VAL 245 HA -0.22 0.10 0.37 -0.75 4.13 3.62 2d0iB1 VAL 245 HB -0.37 0.02 0.04 -0.04 2.12 1.76 2d0iB1 VAL 245 HG13 -0.93 0.02 -0.19 -0.04 0.97 -0.17 2d0iB1 VAL 245 HG23 -0.38 0.02 -0.12 -0.04 0.95 0.43 2d0iB1 THR 246 H -0.11 0.49 -0.15 -0.55 8.28 7.97 2d0iB1 THR 246 HA -0.06 0.05 0.39 -0.75 4.39 4.02 2d0iB1 THR 246 HB -0.03 0.10 0.19 -0.04 4.32 4.54 2d0iB1 THR 246 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 2d0iB1 GLU 247 H -0.08 0.52 -0.15 -0.55 8.60 8.35 2d0iB1 GLU 247 HA -0.06 0.03 0.44 -0.75 4.29 3.95 2d0iB1 GLU 247 HB2 -0.07 0.06 0.15 -0.04 2.09 2.19 2d0iB1 GLU 247 HB3 -0.05 0.01 -0.01 -0.04 1.99 1.90 2d0iB1 GLU 247 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 2d0iB1 GLU 247 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.21 2d0iB1 ALA 248 H -0.11 0.53 -0.14 -0.55 8.40 8.13 2d0iB1 ALA 248 HA -0.08 0.02 0.33 -0.75 4.34 3.86 2d0iB1 ALA 248 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 2d0iB1 ILE 249 H -0.14 0.32 -0.48 -0.55 8.25 7.39 2d0iB1 ILE 249 HA -0.12 0.30 0.49 -0.75 4.18 4.10 2d0iB1 ILE 249 HB -0.24 0.03 0.15 -0.04 1.89 1.80 2d0iB1 ILE 249 HG12 -0.12 0.08 -0.04 -0.04 1.49 1.36 2d0iB1 ILE 249 HG13 -0.04 -0.13 -0.08 -0.04 1.21 0.91 2d0iB1 ILE 249 HG23 -0.44 0.00 -0.17 -0.04 0.93 0.28 2d0iB1 ILE 249 HD13 -0.01 0.07 -0.20 -0.04 0.88 0.70 2d0iB1 LYS 250 H -0.22 0.46 0.04 -0.55 8.42 8.15 2d0iB1 LYS 250 HA -0.22 0.05 0.39 -0.75 4.32 3.78 2d0iB1 LYS 250 HB2 0.08 -0.04 0.08 -0.04 1.87 1.95 2d0iB1 LYS 250 HB3 -0.10 -0.04 0.12 -0.04 1.79 1.73 2d0iB1 LYS 250 HG2 -0.07 0.01 0.28 -0.04 1.46 1.64 2d0iB1 LYS 250 HG3 -0.03 0.09 -0.09 -0.04 1.46 1.40 2d0iB1 LYS 250 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.58 2d0iB1 LYS 250 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2d0iB1 LYS 250 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 2d0iB1 LYS 250 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 2d0iB1 GLN 251 H -0.07 0.58 -0.23 -0.55 8.47 8.20 2d0iB1 GLN 251 HA -0.00 0.08 0.54 -0.75 4.36 4.22 2d0iB1 GLN 251 HB2 -0.04 0.02 0.04 -0.04 2.15 2.12 2d0iB1 GLN 251 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 2d0iB1 GLN 251 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.33 2d0iB1 GLN 251 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.29 2d0iB1 GLN 251 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.78 2d0iB1 GLN 251 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2d0iB1 GLY 252 H -0.04 0.41 -0.78 -0.55 8.43 7.47 2d0iB1 GLY 252 HA2 -0.01 0.12 0.26 -0.51 4.01 3.87 2d0iB1 GLY 252 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 2d0iB1 LYS 253 H -0.05 0.26 -0.25 -0.55 8.42 7.83 2d0iB1 LYS 253 HA -0.04 0.13 0.71 -0.75 4.32 4.36 2d0iB1 LYS 253 HB2 -0.06 -0.08 0.17 -0.04 1.87 1.86 2d0iB1 LYS 253 HB3 -0.06 -0.05 0.02 -0.04 1.79 1.66 2d0iB1 LYS 253 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.39 2d0iB1 LYS 253 HG3 -0.04 0.12 -0.15 -0.04 1.46 1.36 2d0iB1 LYS 253 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.50 2d0iB1 LYS 253 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 2d0iB1 LYS 253 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.83 2d0iB1 LYS 253 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2d0iB1 LEU 254 H -0.08 0.14 -0.03 -0.55 8.37 7.86 2d0iB1 LEU 254 HA -0.09 0.12 0.38 -0.75 4.35 4.00 2d0iB1 LEU 254 HB2 -0.10 -0.11 -0.06 -0.04 1.64 1.33 2d0iB1 LEU 254 HB3 -0.09 -0.03 -0.23 -0.04 1.64 1.24 2d0iB1 LEU 254 HG -0.04 0.05 -0.28 -0.04 1.64 1.32 2d0iB1 LEU 254 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 2d0iB1 LEU 254 HD23 -0.15 -0.04 -0.09 -0.04 0.89 0.57 2d0iB1 LYS 255 H -0.18 0.25 0.31 -0.55 8.42 8.25 2d0iB1 LYS 255 HA -0.10 0.06 0.33 -0.75 4.32 3.86 2d0iB1 LYS 255 HB2 -0.29 -0.08 -0.04 -0.04 1.87 1.42 2d0iB1 LYS 255 HB3 -0.74 0.04 -0.12 -0.04 1.79 0.93 2d0iB1 LYS 255 HG2 -0.22 -0.02 -0.09 -0.04 1.46 1.09 2d0iB1 LYS 255 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.34 2d0iB1 LYS 255 HD2 -0.17 0.04 0.03 -0.04 1.69 1.55 2d0iB1 LYS 255 HD3 -0.46 0.01 -0.04 -0.04 1.68 1.15 2d0iB1 LYS 255 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.03 2d0iB1 LYS 255 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 2d0iB1 GLY 256 H -0.14 0.31 0.13 -0.55 8.43 8.20 2d0iB1 GLY 256 HA2 0.05 0.34 0.78 -0.51 4.01 4.67 2d0iB1 GLY 256 HA3 0.12 0.03 0.32 -0.51 4.01 3.97 2d0iB1 TYR 257 H 0.12 0.65 0.39 -0.55 8.29 8.90 2d0iB1 TYR 257 HA -0.03 0.31 1.06 -0.75 4.56 5.15 2d0iB1 TYR 257 HB2 -0.05 0.03 -0.12 -0.04 3.06 2.88 2d0iB1 TYR 257 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.95 2d0iB1 TYR 257 HD2 -0.05 0.06 -0.06 -0.04 7.15 7.05 2d0iB1 TYR 257 HE2 -0.12 -0.08 -0.13 -0.04 6.85 6.48 2d0iB1 ALA 258 H -0.32 0.65 0.46 -0.55 8.40 8.65 2d0iB1 ALA 258 HA -0.30 0.24 1.19 -0.75 4.34 4.72 2d0iB1 ALA 258 HB3 -0.22 -0.01 0.07 -0.04 1.41 1.21 2d0iB1 THR 259 H -0.35 0.71 0.46 -0.55 8.28 8.55 2d0iB1 THR 259 HA -0.37 0.20 0.90 -0.75 4.39 4.37 2d0iB1 THR 259 HB -1.00 0.06 -0.13 -0.04 4.32 3.21 2d0iB1 THR 259 HG23 -0.75 -0.00 -0.07 -0.04 1.22 0.36 2d0iB1 ASP 260 H -0.24 0.44 0.35 -0.55 8.40 8.41 2d0iB1 ASP 260 HA 0.04 0.21 0.93 -0.75 4.63 5.05 2d0iB1 ASP 260 HB2 0.08 0.08 0.06 -0.04 2.71 2.89 2d0iB1 ASP 260 HB3 -0.13 0.06 0.13 -0.04 2.70 2.72 2d0iB1 VAL 261 H -0.43 0.15 0.04 -0.55 8.24 7.44 2d0iB1 VAL 261 HA -0.09 0.22 0.87 -0.75 4.13 4.38 2d0iB1 VAL 261 HB -0.18 -0.16 -0.09 -0.04 2.12 1.65 2d0iB1 VAL 261 HG13 -0.68 0.10 -0.34 -0.04 0.97 0.00 2d0iB1 VAL 261 HG23 -0.20 -0.02 -0.59 -0.04 0.95 0.11 2d0iB1 PHE 262 H 0.22 0.28 0.13 -0.55 8.34 8.43 2d0iB1 PHE 262 HA 0.05 0.20 0.81 -0.75 4.62 4.92 2d0iB1 PHE 262 HB2 0.06 0.05 -0.22 -0.04 3.15 3.01 2d0iB1 PHE 262 HB3 0.07 -0.02 -0.00 -0.04 3.06 3.07 2d0iB1 PHE 262 HD2 -0.03 -0.07 -0.18 -0.04 7.28 6.97 2d0iB1 PHE 262 HE2 -0.03 0.13 -0.18 -0.04 7.38 7.27 2d0iB1 PHE 262 HZ 0.03 0.02 -0.15 -0.04 7.32 7.18 2d0iB1 GLU 263 H 0.20 0.21 0.10 -0.55 8.60 8.57 2d0iB1 GLU 263 HA 0.12 -0.05 0.41 -0.75 4.29 4.01 2d0iB1 GLU 263 HB2 0.13 0.03 0.07 -0.04 2.09 2.28 2d0iB1 GLU 263 HB3 0.12 0.08 0.06 -0.04 1.99 2.21 2d0iB1 GLU 263 HG2 0.09 -0.12 -0.37 -0.04 2.34 1.90 2d0iB1 GLU 263 HG3 0.08 -0.00 -0.02 -0.04 2.34 2.35 2d0iB1 LYS 264 H 0.19 0.04 -0.41 -0.55 8.42 7.69 2d0iB1 LYS 264 HA 0.09 0.21 0.83 -0.75 4.32 4.69 2d0iB1 LYS 264 HB2 0.09 -0.13 -0.01 -0.04 1.87 1.78 2d0iB1 LYS 264 HB3 0.05 0.09 0.04 -0.04 1.79 1.93 2d0iB1 LYS 264 HG2 0.05 0.08 0.04 -0.04 1.46 1.59 2d0iB1 LYS 264 HG3 0.06 -0.02 -0.10 -0.04 1.46 1.36 2d0iB1 LYS 264 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2d0iB1 LYS 264 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2d0iB1 LYS 264 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2d0iB1 LYS 264 HE3 0.02 0.03 -0.06 -0.04 2.99 2.95 2d0iB1 GLU 265 H 0.10 0.20 0.02 -0.55 8.60 8.36 2d0iB1 GLU 265 HA 0.05 0.05 0.66 -0.75 4.29 4.30 2d0iB1 GLU 265 HB2 0.12 0.03 0.04 -0.04 2.09 2.25 2d0iB1 GLU 265 HB3 0.13 0.04 0.04 -0.04 1.99 2.15 2d0iB1 GLU 265 HG2 0.29 -0.03 -0.15 -0.04 2.34 2.41 2d0iB1 GLU 265 HG3 0.20 0.13 -0.12 -0.04 2.34 2.50 2d0iB1 PRO 266 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 2d0iB1 PRO 266 HB2 -0.00 0.07 -0.05 -0.04 2.28 2.26 2d0iB1 PRO 266 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2d0iB1 PRO 266 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.97 2d0iB1 PRO 266 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2d0iB1 PRO 266 HD2 0.01 0.12 0.32 -0.04 3.68 4.09 2d0iB1 PRO 266 HD3 -0.00 0.08 0.16 -0.04 3.65 3.85 2d0iB1 VAL 267 H -0.09 0.16 0.09 -0.55 8.24 7.85 2d0iB1 VAL 267 HA -0.05 0.21 0.99 -0.75 4.13 4.52 2d0iB1 VAL 267 HB -0.44 -0.02 0.08 -0.04 2.12 1.69 2d0iB1 VAL 267 HG13 -0.14 0.02 -0.22 -0.04 0.97 0.58 2d0iB1 VAL 267 HG23 -0.37 -0.01 -0.08 -0.04 0.95 0.44 2d0iB1 ARG 268 H -0.00 0.17 0.14 -0.55 8.46 8.21 2d0iB1 ARG 268 HA 0.12 0.20 0.79 -0.75 4.34 4.69 2d0iB1 ARG 268 HB2 0.02 0.00 0.01 -0.04 1.90 1.89 2d0iB1 ARG 268 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 2d0iB1 ARG 268 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 2d0iB1 ARG 268 HG3 0.01 0.01 -0.15 -0.04 1.67 1.50 2d0iB1 ARG 268 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2d0iB1 ARG 268 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2d0iB1 GLU 269 H -0.08 0.13 0.12 -0.55 8.60 8.22 2d0iB1 GLU 269 HA -0.21 0.20 0.71 -0.75 4.29 4.24 2d0iB1 GLU 269 HB2 -0.11 0.01 -0.01 -0.04 2.09 1.94 2d0iB1 GLU 269 HB3 -0.03 0.11 -0.11 -0.04 1.99 1.91 2d0iB1 GLU 269 HG2 -0.04 -0.09 0.00 -0.04 2.34 2.17 2d0iB1 GLU 269 HG3 -0.10 -0.02 -0.03 -0.04 2.34 2.14 2d0iB1 HIS 270 H -0.60 0.33 0.10 -0.55 8.41 7.71 2d0iB1 HIS 270 HA -0.26 0.08 0.47 -0.75 4.63 4.16 2d0iB1 HIS 270 HB2 -0.67 0.17 -0.44 -0.04 3.26 2.28 2d0iB1 HIS 270 HB3 -0.85 -0.04 -0.15 -0.04 3.20 2.11 2d0iB1 HIS 270 HD2 -0.04 0.07 0.04 -0.04 6.97 7.00 2d0iB1 HIS 270 HE1 0.10 0.09 -0.01 -0.04 7.75 7.89 2d0iB1 GLU 271 H -0.43 0.17 0.13 -0.55 8.60 7.92 2d0iB1 GLU 271 HA 0.04 0.14 0.44 -0.75 4.29 4.15 2d0iB1 GLU 271 HB2 -0.07 -0.06 0.12 -0.04 2.09 2.04 2d0iB1 GLU 271 HB3 0.12 0.11 -0.01 -0.04 1.99 2.16 2d0iB1 GLU 271 HG2 0.00 0.06 0.04 -0.04 2.34 2.41 2d0iB1 GLU 271 HG3 -0.11 -0.05 0.05 -0.04 2.34 2.18 2d0iB1 LEU 272 H 0.83 0.01 -0.24 -0.55 8.37 8.42 2d0iB1 LEU 272 HA 0.51 0.18 0.44 -0.75 4.35 4.72 2d0iB1 LEU 272 HB2 0.28 -0.05 -0.07 -0.04 1.64 1.76 2d0iB1 LEU 272 HB3 0.31 0.12 -0.02 -0.04 1.64 2.01 2d0iB1 LEU 272 HG 0.42 -0.14 -0.01 -0.04 1.64 1.87 2d0iB1 LEU 272 HD13 0.21 0.01 -0.08 -0.04 0.93 1.03 2d0iB1 LEU 272 HD23 0.06 0.04 -0.04 -0.04 0.89 0.91 2d0iB1 PHE 273 H 0.36 0.26 -0.50 -0.55 8.34 7.90 2d0iB1 PHE 273 HA 0.14 0.07 0.23 -0.75 4.62 4.31 2d0iB1 PHE 273 HB2 0.11 0.12 0.07 -0.04 3.15 3.41 2d0iB1 PHE 273 HB3 0.08 0.04 -0.05 -0.04 3.06 3.08 2d0iB1 PHE 273 HD2 0.08 -0.02 -0.14 -0.04 7.28 7.15 2d0iB1 PHE 273 HE2 -0.05 0.10 -0.27 -0.04 7.38 7.12 2d0iB1 PHE 273 HZ -0.09 0.12 -0.37 -0.04 7.32 6.94 2d0iB1 LYS 274 H 0.23 0.22 -0.33 -0.55 8.42 7.99 2d0iB1 LYS 274 HA 0.07 0.11 0.50 -0.75 4.32 4.24 2d0iB1 LYS 274 HB2 -0.12 0.00 0.12 -0.04 1.87 1.83 2d0iB1 LYS 274 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2d0iB1 LYS 274 HG2 -0.01 0.22 0.09 -0.04 1.46 1.72 2d0iB1 LYS 274 HG3 -0.95 0.03 -0.25 -0.04 1.46 0.25 2d0iB1 LYS 274 HD2 -0.20 0.00 -0.00 -0.04 1.69 1.45 2d0iB1 LYS 274 HD3 -0.29 -0.00 -0.01 -0.04 1.68 1.34 2d0iB1 LYS 274 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2d0iB1 LYS 274 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 2d0iB1 TYR 275 H 0.34 0.38 -0.47 -0.55 8.29 7.98 2d0iB1 TYR 275 HA 0.16 0.12 0.74 -0.75 4.56 4.82 2d0iB1 TYR 275 HB2 0.17 0.08 0.15 -0.04 3.06 3.42 2d0iB1 TYR 275 HB3 0.15 -0.05 0.11 -0.04 2.98 3.15 2d0iB1 TYR 275 HD2 0.13 -0.01 0.02 -0.04 7.15 7.24 2d0iB1 TYR 275 HE2 0.06 0.04 -0.02 -0.04 6.85 6.90 2d0iB1 GLU 276 H 0.20 0.38 -0.16 -0.55 8.60 8.47 2d0iB1 GLU 276 HA 0.25 0.10 0.33 -0.75 4.29 4.22 2d0iB1 GLU 276 HB2 0.43 -0.02 0.07 -0.04 2.09 2.53 2d0iB1 GLU 276 HB3 0.28 -0.02 0.05 -0.04 1.99 2.26 2d0iB1 GLU 276 HG2 0.14 0.08 0.00 -0.04 2.34 2.52 2d0iB1 GLU 276 HG3 0.15 0.10 0.04 -0.04 2.34 2.60 2d0iB1 TRP 277 H 0.34 0.04 -0.10 -0.55 7.97 7.70 2d0iB1 TRP 277 HA -0.25 0.10 0.63 -0.75 4.62 4.35 2d0iB1 TRP 277 HB2 -0.53 -0.04 0.09 -0.04 3.23 2.71 2d0iB1 TRP 277 HB3 -0.10 -0.04 0.12 -0.04 3.23 3.16 2d0iB1 TRP 277 HD1 -0.06 0.04 -0.20 -0.04 7.22 6.96 2d0iB1 TRP 277 HE1 -0.08 0.05 -0.06 -0.04 10.20 10.06 2d0iB1 TRP 277 HE3 -1.75 -0.07 0.00 -0.04 7.59 5.72 2d0iB1 TRP 277 HZ2 -0.15 -0.03 -0.10 -0.04 7.44 7.12 2d0iB1 TRP 277 HZ3 -1.34 -0.04 -0.03 -0.04 7.13 5.69 2d0iB1 TRP 277 HH2 -0.54 0.04 -0.04 -0.04 7.19 6.61 2d0iB1 GLU 278 H 0.34 -0.05 -0.11 -0.55 8.60 8.24 2d0iB1 GLU 278 HA 0.08 0.24 0.59 -0.75 4.29 4.45 2d0iB1 GLU 278 HB2 0.24 -0.10 0.06 -0.04 2.09 2.25 2d0iB1 GLU 278 HB3 0.11 0.08 0.16 -0.04 1.99 2.30 2d0iB1 GLU 278 HG2 0.18 0.09 0.06 -0.04 2.34 2.63 2d0iB1 GLU 278 HG3 0.35 0.11 0.05 -0.04 2.34 2.80 2d0iB1 THR 279 H 0.18 0.32 -0.30 -0.55 8.28 7.92 2d0iB1 THR 279 HA 0.03 0.19 0.97 -0.75 4.39 4.83 2d0iB1 THR 279 HB 0.10 -0.04 0.10 -0.04 4.32 4.43 2d0iB1 THR 279 HG23 0.18 -0.06 -0.18 -0.04 1.22 1.12 2d0iB1 VAL 280 H -0.12 0.42 0.35 -0.55 8.24 8.35 2d0iB1 VAL 280 HA -0.27 0.17 0.78 -0.75 4.13 4.05 2d0iB1 VAL 280 HB -0.27 -0.11 0.16 -0.04 2.12 1.85 2d0iB1 VAL 280 HG13 -0.34 -0.02 -0.10 -0.04 0.97 0.47 2d0iB1 VAL 280 HG23 -0.67 0.03 -0.28 -0.04 0.95 -0.01 2d0iB1 LEU 281 H -0.02 0.27 0.09 -0.55 8.37 8.16 2d0iB1 LEU 281 HA 0.03 0.28 1.14 -0.75 4.35 5.04 2d0iB1 LEU 281 HB2 0.10 0.02 0.00 -0.04 1.64 1.72 2d0iB1 LEU 281 HB3 0.40 -0.03 -0.06 -0.04 1.64 1.91 2d0iB1 LEU 281 HG 0.12 0.02 -0.39 -0.04 1.64 1.35 2d0iB1 LEU 281 HD13 0.32 -0.00 -0.27 -0.04 0.93 0.94 2d0iB1 LEU 281 HD23 0.13 0.04 -0.16 -0.04 0.89 0.86 2d0iB1 THR 282 H 0.15 0.55 0.38 -0.55 8.28 8.82 2d0iB1 THR 282 HA 0.23 0.28 0.92 -0.75 4.39 5.07 2d0iB1 THR 282 HB 0.61 -0.02 0.00 -0.04 4.32 4.87 2d0iB1 THR 282 HG23 0.18 0.02 -0.24 -0.04 1.22 1.14 2d0iB1 PRO 283 HA 0.23 0.08 0.49 -0.51 4.44 4.73 2d0iB1 PRO 283 HB2 0.05 0.03 0.18 -0.04 2.28 2.50 2d0iB1 PRO 283 HB3 0.04 0.06 0.09 -0.04 2.02 2.18 2d0iB1 PRO 283 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.95 2d0iB1 PRO 283 HG3 -0.10 0.08 0.07 -0.04 2.03 2.04 2d0iB1 PRO 283 HD2 0.28 0.09 0.18 -0.04 3.68 4.20 2d0iB1 PRO 283 HD3 0.09 0.22 0.12 -0.04 3.65 4.04 2d0iB1 HIS 284 H 0.31 0.62 0.11 -0.55 8.41 8.91 2d0iB1 HIS 284 HA 0.04 0.05 0.48 -0.75 4.63 4.44 2d0iB1 HIS 284 HB2 0.14 -0.02 0.13 -0.04 3.26 3.48 2d0iB1 HIS 284 HB3 0.08 0.06 0.10 -0.04 3.20 3.40 2d0iB1 HIS 284 HD2 -0.05 -0.15 -0.14 -0.04 6.97 6.59 2d0iB1 HIS 284 HE1 0.02 -0.04 0.05 -0.04 7.75 7.73 2d0iB1 TYR 285 H 0.04 0.09 -0.14 -0.55 8.29 7.73 2d0iB1 TYR 285 HA -0.09 0.15 0.79 -0.75 4.56 4.65 2d0iB1 TYR 285 HB2 -0.05 -0.03 0.15 -0.04 3.06 3.09 2d0iB1 TYR 285 HB3 -0.01 0.21 -0.22 -0.04 2.98 2.92 2d0iB1 TYR 285 HD2 0.04 -0.06 -0.08 -0.04 7.15 7.00 2d0iB1 TYR 285 HE2 0.20 0.02 -0.01 -0.04 6.85 7.02 2d0iB1 ALA 286 H -0.36 0.14 -0.00 -0.55 8.40 7.63 2d0iB1 ALA 286 HA -2.37 0.16 0.38 -0.75 4.34 1.76 2d0iB1 ALA 286 HB3 -0.42 0.02 0.09 -0.04 1.41 1.06 2d0iB1 GLY 287 H -0.17 0.06 -0.30 -0.55 8.43 7.47 2d0iB1 GLY 287 HA2 -0.09 0.18 0.59 -0.51 4.01 4.18 2d0iB1 GLY 287 HA3 -0.06 -0.05 0.24 -0.51 4.01 3.63 2d0iB1 LEU 288 H -0.15 0.41 -0.49 -0.55 8.37 7.59 2d0iB1 LEU 288 HA 0.02 0.01 0.63 -0.75 4.35 4.26 2d0iB1 LEU 288 HB2 0.08 -0.05 0.07 -0.04 1.64 1.69 2d0iB1 LEU 288 HB3 0.21 0.22 0.22 -0.04 1.64 2.25 2d0iB1 LEU 288 HG 0.13 -0.01 -0.17 -0.04 1.64 1.55 2d0iB1 LEU 288 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.85 2d0iB1 LEU 288 HD23 0.09 0.01 0.01 -0.04 0.89 0.97 2d0iB1 ALA 289 H 0.03 0.31 0.23 -0.55 8.40 8.42 2d0iB1 ALA 289 HA 0.06 0.15 0.55 -0.75 4.34 4.34 2d0iB1 ALA 289 HB3 0.04 0.04 -0.08 -0.04 1.41 1.37 2d0iB1 LEU 290 H 0.04 0.25 0.12 -0.55 8.37 8.24 2d0iB1 LEU 290 HA 0.03 0.08 0.37 -0.75 4.35 4.08 2d0iB1 LEU 290 HB2 0.03 -0.05 0.19 -0.04 1.64 1.77 2d0iB1 LEU 290 HB3 0.03 0.07 -0.00 -0.04 1.64 1.70 2d0iB1 LEU 290 HG 0.03 0.00 0.10 -0.04 1.64 1.73 2d0iB1 LEU 290 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 2d0iB1 LEU 290 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2d0iB1 GLU 291 H 0.03 0.16 -0.02 -0.55 8.60 8.23 2d0iB1 GLU 291 HA 0.04 0.10 0.39 -0.75 4.29 4.06 2d0iB1 GLU 291 HB2 0.03 -0.00 0.01 -0.04 2.09 2.08 2d0iB1 GLU 291 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 2d0iB1 GLU 291 HG2 0.03 0.10 0.03 -0.04 2.34 2.45 2d0iB1 GLU 291 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 2d0iB1 ALA 292 H 0.03 0.11 -0.30 -0.55 8.40 7.69 2d0iB1 ALA 292 HA 0.02 -0.04 0.32 -0.75 4.34 3.88 2d0iB1 ALA 292 HB3 0.01 0.04 -0.02 -0.04 1.41 1.41 2d0iB1 GLN 293 H 0.02 0.67 0.04 -0.55 8.47 8.66 2d0iB1 GLN 293 HA 0.01 -0.01 0.44 -0.75 4.36 4.05 2d0iB1 GLN 293 HB2 0.03 0.11 0.11 -0.04 2.15 2.36 2d0iB1 GLN 293 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 2d0iB1 GLN 293 HG2 0.02 0.02 0.19 -0.04 2.40 2.59 2d0iB1 GLN 293 HG3 0.03 -0.01 0.02 -0.04 2.39 2.40 2d0iB1 GLN 293 HE21 0.02 -0.08 -0.05 -0.04 6.97 6.82 2d0iB1 GLN 293 HE22 0.01 0.40 0.04 -0.04 7.69 8.09 2d0iB1 GLU 294 H 0.03 0.52 -0.17 -0.55 8.60 8.44 2d0iB1 GLU 294 HA -0.04 -0.02 0.52 -0.75 4.29 4.00 2d0iB1 GLU 294 HB2 0.08 0.13 0.15 -0.04 2.09 2.40 2d0iB1 GLU 294 HB3 0.14 -0.02 0.03 -0.04 1.99 2.10 2d0iB1 GLU 294 HG2 0.02 -0.08 0.05 -0.04 2.34 2.29 2d0iB1 GLU 294 HG3 0.03 0.08 0.06 -0.04 2.34 2.47 2d0iB1 ASP 295 H 0.05 0.42 -0.22 -0.55 8.40 8.10 2d0iB1 ASP 295 HA 0.19 0.05 0.47 -0.75 4.63 4.60 2d0iB1 ASP 295 HB2 0.06 0.10 0.18 -0.04 2.71 3.01 2d0iB1 ASP 295 HB3 0.03 0.08 0.22 -0.04 2.70 2.99 2d0iB1 VAL 296 H -0.03 0.48 -0.03 -0.55 8.24 8.11 2d0iB1 VAL 296 HA -0.11 -0.02 0.35 -0.75 4.13 3.60 2d0iB1 VAL 296 HB -0.13 0.14 0.16 -0.04 2.12 2.24 2d0iB1 VAL 296 HG13 -0.58 0.01 -0.21 -0.04 0.97 0.15 2d0iB1 VAL 296 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.87 2d0iB1 GLY 297 H -0.13 0.45 -0.17 -0.55 8.43 8.03 2d0iB1 GLY 297 HA2 -0.10 0.03 0.40 -0.51 4.01 3.83 2d0iB1 GLY 297 HA3 -0.14 0.00 0.33 -0.51 4.01 3.69 2d0iB1 PHE 298 H -0.10 0.39 -0.12 -0.55 8.34 7.95 2d0iB1 PHE 298 HA 0.01 0.07 0.49 -0.75 4.62 4.43 2d0iB1 PHE 298 HB2 -0.01 0.08 0.18 -0.04 3.15 3.36 2d0iB1 PHE 298 HB3 0.00 0.01 0.03 -0.04 3.06 3.06 2d0iB1 PHE 298 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 2d0iB1 PHE 298 HE2 0.02 0.05 -0.09 -0.04 7.38 7.31 2d0iB1 PHE 298 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.16 2d0iB1 ARG 299 H 0.06 0.61 -0.11 -0.55 8.46 8.46 2d0iB1 ARG 299 HA 0.04 0.02 0.40 -0.75 4.34 4.05 2d0iB1 ARG 299 HB2 -0.04 0.10 0.17 -0.04 1.90 2.09 2d0iB1 ARG 299 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.71 2d0iB1 ARG 299 HG2 0.05 0.13 0.09 -0.04 1.67 1.90 2d0iB1 ARG 299 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.50 2d0iB1 ARG 299 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 2d0iB1 ARG 299 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 2d0iB1 ALA 300 H -0.08 0.63 -0.09 -0.55 8.40 8.32 2d0iB1 ALA 300 HA -0.01 0.05 0.31 -0.75 4.34 3.93 2d0iB1 ALA 300 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 2d0iB1 VAL 301 H 0.03 0.45 -0.24 -0.55 8.24 7.93 2d0iB1 VAL 301 HA 0.03 0.04 0.39 -0.75 4.13 3.84 2d0iB1 VAL 301 HB 0.10 0.07 0.18 -0.04 2.12 2.43 2d0iB1 VAL 301 HG13 0.10 -0.00 -0.20 -0.04 0.97 0.83 2d0iB1 VAL 301 HG23 0.03 0.05 -0.00 -0.04 0.95 0.99 2d0iB1 GLU 302 H 0.05 0.59 -0.13 -0.55 8.60 8.57 2d0iB1 GLU 302 HA -0.01 0.06 0.43 -0.75 4.29 4.01 2d0iB1 GLU 302 HB2 0.04 0.13 0.18 -0.04 2.09 2.39 2d0iB1 GLU 302 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.87 2d0iB1 GLU 302 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 2d0iB1 GLU 302 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 2d0iB1 ASN 303 H 0.01 0.59 -0.19 -0.55 8.53 8.39 2d0iB1 ASN 303 HA -0.01 -0.02 0.45 -0.75 4.76 4.42 2d0iB1 ASN 303 HB2 0.00 0.11 0.09 -0.04 2.88 3.05 2d0iB1 ASN 303 HB3 0.00 -0.06 -0.07 -0.04 2.79 2.63 2d0iB1 ASN 303 HD21 0.00 -0.12 0.10 -0.04 7.03 6.97 2d0iB1 ASN 303 HD22 0.00 0.01 -0.11 -0.04 7.74 7.60 2d0iB1 LEU 304 H -0.00 0.35 -0.40 -0.55 8.37 7.77 2d0iB1 LEU 304 HA -0.01 0.03 0.40 -0.75 4.35 4.03 2d0iB1 LEU 304 HB2 0.00 -0.02 0.03 -0.04 1.64 1.61 2d0iB1 LEU 304 HB3 0.00 0.17 0.11 -0.04 1.64 1.88 2d0iB1 LEU 304 HG -0.00 -0.02 -0.07 -0.04 1.64 1.51 2d0iB1 LEU 304 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 2d0iB1 LEU 304 HD23 -0.00 0.01 -0.39 -0.04 0.89 0.47 2d0iB1 LEU 305 H -0.03 0.50 -0.04 -0.55 8.37 8.26 2d0iB1 LEU 305 HA -0.06 0.07 0.35 -0.75 4.35 3.96 2d0iB1 LEU 305 HB2 -0.10 -0.02 0.09 -0.04 1.64 1.56 2d0iB1 LEU 305 HB3 -0.22 0.00 -0.02 -0.04 1.64 1.36 2d0iB1 LEU 305 HG -0.00 0.16 0.05 -0.04 1.64 1.81 2d0iB1 LEU 305 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 2d0iB1 LEU 305 HD23 0.00 0.01 -0.08 -0.04 0.89 0.77 2d0iB1 LYS 306 H -0.06 0.52 -0.28 -0.55 8.42 8.05 2d0iB1 LYS 306 HA -0.08 0.01 0.35 -0.75 4.32 3.85 2d0iB1 LYS 306 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 2d0iB1 LYS 306 HB3 -0.05 0.04 -0.12 -0.04 1.79 1.62 2d0iB1 LYS 306 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.32 2d0iB1 LYS 306 HG3 -0.06 0.05 0.02 -0.04 1.46 1.43 2d0iB1 LYS 306 HD2 -0.03 -0.04 -0.11 -0.04 1.69 1.46 2d0iB1 LYS 306 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.51 2d0iB1 LYS 306 HE2 -0.02 0.09 -0.21 -0.04 2.99 2.80 2d0iB1 LYS 306 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.81 2d0iB1 VAL 307 H -0.07 0.31 -0.26 -0.55 8.24 7.67 2d0iB1 VAL 307 HA -0.17 0.16 0.44 -0.75 4.13 3.80 2d0iB1 VAL 307 HB -0.09 0.11 0.14 -0.04 2.12 2.24 2d0iB1 VAL 307 HG13 -0.35 0.01 -0.13 -0.04 0.97 0.46 2d0iB1 VAL 307 HG23 -0.06 0.01 0.08 -0.04 0.95 0.94 2d0iB1 LEU 308 H -0.08 0.40 -0.15 -0.55 8.37 8.00 2d0iB1 LEU 308 HA -0.08 0.32 0.47 -0.75 4.35 4.31 2d0iB1 LEU 308 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 2d0iB1 LEU 308 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 2d0iB1 LEU 308 HG -0.04 0.12 0.05 -0.04 1.64 1.73 2d0iB1 LEU 308 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 2d0iB1 LEU 308 HD23 -0.03 0.03 0.01 -0.04 0.89 0.85 2d0iB1 ARG 309 H -0.09 0.37 -0.56 -0.55 8.46 7.63 2d0iB1 ARG 309 HA -0.06 0.09 0.79 -0.75 4.34 4.41 2d0iB1 ARG 309 HB2 -0.09 0.04 0.11 -0.04 1.90 1.93 2d0iB1 ARG 309 HB3 -0.07 -0.07 0.14 -0.04 1.80 1.76 2d0iB1 ARG 309 HG2 -0.09 -0.08 0.03 -0.04 1.67 1.49 2d0iB1 ARG 309 HG3 -0.14 0.16 -0.04 -0.04 1.67 1.61 2d0iB1 ARG 309 HD2 -0.10 -0.02 0.01 -0.04 3.22 3.07 2d0iB1 ARG 309 HD3 -0.20 -0.03 -0.02 -0.04 3.22 2.93 2d0iB1 GLY 310 H -0.09 0.48 -0.42 -0.55 8.43 7.85 2d0iB1 GLY 310 HA2 -0.10 0.18 0.26 -0.51 4.01 3.83 2d0iB1 GLY 310 HA3 -0.06 0.01 0.42 -0.51 4.01 3.87 2d0iB1 GLU 311 H -0.09 0.68 0.03 -0.55 8.60 8.68 2d0iB1 GLU 311 HA -0.04 0.11 0.88 -0.75 4.29 4.49 2d0iB1 GLU 311 HB2 -0.05 -0.06 -0.08 -0.04 2.09 1.85 2d0iB1 GLU 311 HB3 -0.04 -0.08 -0.08 -0.04 1.99 1.76 2d0iB1 GLU 311 HG2 -0.04 0.05 -0.22 -0.04 2.34 2.10 2d0iB1 GLU 311 HG3 -0.06 0.12 -0.32 -0.04 2.34 2.04 2d0iB1 VAL 312 H -0.02 0.13 0.06 -0.55 8.24 7.87 2d0iB1 VAL 312 HA 0.01 0.17 0.54 -0.75 4.13 4.10 2d0iB1 VAL 312 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2d0iB1 VAL 312 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 2d0iB1 VAL 312 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 2d0iB1 PRO 313 HA -0.01 0.04 0.48 -0.51 4.44 4.44 2d0iB1 PRO 313 HB2 0.00 -0.18 -0.01 -0.04 2.28 2.05 2d0iB1 PRO 313 HB3 -0.01 0.13 0.10 -0.04 2.02 2.20 2d0iB1 PRO 313 HG2 0.05 -0.12 0.05 -0.04 2.03 1.97 2d0iB1 PRO 313 HG3 0.02 0.15 0.04 -0.04 2.03 2.20 2d0iB1 PRO 313 HD2 0.05 0.05 0.25 -0.04 3.68 4.00 2d0iB1 PRO 313 HD3 -0.03 0.44 0.19 -0.04 3.65 4.22 2d0iB1 GLU 314 H -0.01 0.16 0.17 -0.55 8.60 8.38 2d0iB1 GLU 314 HA -0.01 0.15 0.40 -0.75 4.29 4.09 2d0iB1 GLU 314 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2d0iB1 GLU 314 HB3 -0.01 0.07 0.15 -0.04 1.99 2.15 2d0iB1 GLU 314 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2d0iB1 GLU 314 HG3 -0.00 -0.00 -0.21 -0.04 2.34 2.09 2d0iB1 ASP 315 H -0.00 0.04 -0.31 -0.55 8.40 7.57 2d0iB1 ASP 315 HA -0.01 0.09 0.43 -0.75 4.63 4.40 2d0iB1 ASP 315 HB2 -0.00 0.03 0.05 -0.04 2.71 2.75 2d0iB1 ASP 315 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.82 2d0iB1 LEU 316 H -0.00 0.49 -0.67 -0.55 8.37 7.64 2d0iB1 LEU 316 HA -0.01 0.04 0.42 -0.75 4.35 4.05 2d0iB1 LEU 316 HB2 0.05 0.10 0.06 -0.04 1.64 1.82 2d0iB1 LEU 316 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2d0iB1 LEU 316 HG -0.06 -0.17 -0.53 -0.04 1.64 0.84 2d0iB1 LEU 316 HD13 0.04 0.07 0.01 -0.04 0.93 1.00 2d0iB1 LEU 316 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2d0iB1 VAL 317 H -0.11 0.86 0.50 -0.55 8.24 8.94 2d0iB1 VAL 317 HA -0.19 0.12 0.69 -0.75 4.13 4.00 2d0iB1 VAL 317 HB -0.30 0.09 0.08 -0.04 2.12 1.94 2d0iB1 VAL 317 HG13 -0.72 -0.04 -0.16 -0.04 0.97 0.01 2d0iB1 VAL 317 HG23 -0.52 0.00 -0.07 -0.04 0.95 0.33 2d0iB1 ASN 318 H -0.12 0.20 0.11 -0.55 8.53 8.17 2d0iB1 ASN 318 HA -0.08 0.15 0.93 -0.75 4.76 5.00 2d0iB1 ASN 318 HB2 -0.08 -0.01 0.12 -0.04 2.88 2.86 2d0iB1 ASN 318 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.71 2d0iB1 ASN 318 HD21 -0.13 0.62 0.12 -0.04 7.03 7.60 2d0iB1 ASN 318 HD22 -0.10 -0.07 0.06 -0.04 7.74 7.59 2d0iB1 LYS 319 H -0.08 0.32 -0.09 -0.55 8.42 8.01 2d0iB1 LYS 319 HA -0.09 0.12 0.30 -0.75 4.32 3.89 2d0iB1 LYS 319 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.79 2d0iB1 LYS 319 HB3 -0.06 0.04 0.01 -0.04 1.79 1.74 2d0iB1 LYS 319 HG2 -0.05 0.05 -0.04 -0.04 1.46 1.38 2d0iB1 LYS 319 HG3 -0.07 0.06 -0.08 -0.04 1.46 1.33 2d0iB1 LYS 319 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 2d0iB1 LYS 319 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 2d0iB1 LYS 319 HE2 -0.06 0.06 0.02 -0.04 2.99 2.97 2d0iB1 LYS 319 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 2d0iB1 GLU 320 H -0.07 0.04 -0.31 -0.55 8.60 7.71 2d0iB1 GLU 320 HA -0.05 0.08 0.31 -0.75 4.29 3.88 2d0iB1 GLU 320 HB2 -0.06 0.02 -0.06 -0.04 2.09 1.95 2d0iB1 GLU 320 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 2d0iB1 GLU 320 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2d0iB1 GLU 320 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 2d0iB1 VAL 321 H -0.17 0.37 -0.44 -0.55 8.24 7.45 2d0iB1 VAL 321 HA -0.14 0.10 0.34 -0.75 4.13 3.67 2d0iB1 VAL 321 HB -0.28 -0.05 0.05 -0.04 2.12 1.80 2d0iB1 VAL 321 HG13 -0.90 0.02 -0.17 -0.04 0.97 -0.13 2d0iB1 VAL 321 HG23 -0.30 0.05 -0.24 -0.04 0.95 0.42 2d0iB1 LEU 322 H -0.15 0.44 -0.35 -0.55 8.37 7.77 2d0iB1 LEU 322 HA -0.00 0.11 0.27 -0.75 4.35 3.98 2d0iB1 LEU 322 HB2 -0.03 0.04 0.04 -0.04 1.64 1.64 2d0iB1 LEU 322 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2d0iB1 LEU 322 HG -0.07 0.04 0.09 -0.04 1.64 1.65 2d0iB1 LEU 322 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2d0iB1 LEU 322 HD23 0.15 0.00 0.02 -0.04 0.89 1.02 2d0iB1 GLU 323 H -0.05 0.41 -0.35 -0.55 8.60 8.06 2d0iB1 GLU 323 HA -0.01 0.08 0.51 -0.75 4.29 4.13 2d0iB1 GLU 323 HB2 -0.02 0.07 0.01 -0.04 2.09 2.11 2d0iB1 GLU 323 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 2d0iB1 GLU 323 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 2d0iB1 GLU 323 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.23 2d0iB1 VAL 324 H -0.04 0.31 -0.33 -0.55 8.24 7.63 2d0iB1 VAL 324 HA -0.00 0.11 0.81 -0.75 4.13 4.29 2d0iB1 VAL 324 HB -0.04 0.04 0.17 -0.04 2.12 2.25 2d0iB1 VAL 324 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 2d0iB1 VAL 324 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 2d0iB1 ARG 325 H 0.01 0.51 0.03 -0.55 8.46 8.44 2d0iB1 ARG 325 HA 0.05 0.15 0.73 -0.75 4.34 4.51 2d0iB1 ARG 325 HB2 0.06 0.04 -0.08 -0.04 1.90 1.88 2d0iB1 ARG 325 HB3 0.15 0.01 0.16 -0.04 1.80 2.08 2d0iB1 ARG 325 HG2 0.12 -0.03 -0.14 -0.04 1.67 1.58 2d0iB1 ARG 325 HG3 0.06 -0.06 0.02 -0.04 1.67 1.66 2d0iB1 ARG 325 HD2 0.05 -0.00 -0.09 -0.04 3.22 3.13 2d0iB1 ARG 325 HD3 0.05 -0.03 0.01 -0.04 3.22 3.20 2d0iB1 PRO 326 HA 0.10 0.04 0.50 -0.51 4.44 4.57 2d0iB1 PRO 326 HB2 0.03 -0.09 0.06 -0.04 2.28 2.23 2d0iB1 PRO 326 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 2d0iB1 PRO 326 HG2 0.02 0.00 0.05 -0.04 2.03 2.07 2d0iB1 PRO 326 HG3 0.03 0.16 0.06 -0.04 2.03 2.23 2d0iB1 PRO 326 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 2d0iB1 PRO 326 HD3 0.03 0.25 -0.17 -0.04 3.65 3.73 2d0iB1 ILE 327 H 0.10 0.09 0.18 -0.55 8.25 8.07 2d0iB1 ILE 327 HA -0.13 0.16 0.30 -0.75 4.18 3.76 2d0iB1 ILE 327 HB 0.03 -0.06 0.06 -0.04 1.89 1.88 2d0iB1 ILE 327 HG12 -0.09 -0.11 -0.64 -0.04 1.49 0.61 2d0iB1 ILE 327 HG13 -0.12 0.02 -0.26 -0.04 1.21 0.80 2d0iB1 ILE 327 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2d0iB1 ILE 327 HD13 -0.47 0.02 -0.03 -0.04 0.88 0.36 2d0iB1 GLU 328 H 0.00 0.00 -0.31 -0.55 8.60 7.75 2d0iB1 GLU 328 HA -0.03 0.11 0.41 -0.75 4.29 4.04 2d0iB1 GLU 328 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 2d0iB1 GLU 328 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2d0iB1 GLU 328 HG2 0.01 -0.10 -0.04 -0.04 2.34 2.17 2d0iB1 GLU 328 HG3 0.00 0.09 -0.15 -0.04 2.34 2.24 2d0iB1 ASN 329 H 0.01 0.36 -0.29 -0.55 8.53 8.06 2d0iB1 ASN 329 HA -0.00 0.05 0.42 -0.75 4.76 4.48 2d0iB1 ASN 329 HB2 0.03 0.18 0.01 -0.04 2.88 3.06 2d0iB1 ASN 329 HB3 0.02 0.02 0.07 -0.04 2.79 2.85 2d0iB1 ASN 329 HD21 0.01 -0.07 0.00 -0.04 7.03 6.94 2d0iB1 ASN 329 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2d0iB1 VAL 330 H -0.06 0.27 -0.33 -0.55 8.24 7.57 2d0iB1 VAL 330 HA -0.02 0.22 0.87 -0.75 4.13 4.44 2d0iB1 VAL 330 HB -0.10 -0.09 0.11 -0.04 2.12 2.01 2d0iB1 VAL 330 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2d0iB1 VAL 330 HG23 -0.32 0.00 -0.04 -0.04 0.95 0.55 2d0iB1 LYS 331 H -0.05 0.23 -0.27 -0.55 8.42 7.78 2d0iB1 LYS 331 HA -0.06 -0.02 0.36 -0.75 4.32 3.85 2d0iB1 LYS 331 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.83 2d0iB1 LYS 331 HB3 -0.03 0.05 0.13 -0.04 1.79 1.90 2d0iB1 LYS 331 HG2 -0.03 0.02 -0.27 -0.04 1.46 1.14 2d0iB1 LYS 331 HG3 -0.04 -0.04 -0.44 -0.04 1.46 0.90 2d0iB1 LYS 331 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 2d0iB1 LYS 331 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.50 2d0iB1 LYS 331 HE2 -0.03 0.19 -0.03 -0.04 2.99 3.08 2d0iB1 LYS 331 HE3 -0.02 -0.15 -0.02 -0.04 2.99 2.76 2d0iB1 MET 332 H -0.03 0.80 0.54 -0.55 8.47 9.23 2d0iB1 MET 332 HA -0.01 0.14 0.90 -0.75 4.52 4.80 2d0iB1 MET 332 HB2 -0.01 -0.03 0.16 -0.04 2.15 2.22 2d0iB1 MET 332 HB3 0.01 -0.10 0.10 -0.04 2.03 1.99 2d0iB1 MET 332 HG2 -0.00 0.00 -0.02 -0.04 2.63 2.57 2d0iB1 MET 332 HG3 -0.01 0.24 -0.22 -0.04 2.56 2.53 2d0iB1 MET 332 HE3 0.02 -0.02 -0.00 -0.04 2.10 2.05 2d0iB1 LEU 333 H -0.03 0.56 0.32 -0.55 8.37 8.68 2d0iB1 LEU 333 HA 0.01 0.25 0.78 -0.75 4.35 4.64 2d0iB1 LEU 333 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.52 2d0iB1 LEU 333 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 2d0iB1 LEU 333 HG -0.01 -0.03 -0.16 -0.04 1.64 1.41 2d0iB1 LEU 333 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.74 2d0iB1 LEU 333 HD23 0.07 0.05 0.02 -0.04 0.89 0.98