============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 5 0.840 29.527 48.228 55.739 -99.200 -91.000 HIS 11 0.900 33.560 37.149 50.422 -99.200 -91.000 PHE 31 1.000 34.014 42.375 39.009 -99.200 -91.000 TYR 37 0.840 22.387 47.485 52.976 -99.200 -91.000 PHE 43 1.000 18.017 56.864 54.860 -99.200 -91.000 PHE 52 1.000 29.523 65.237 55.765 -99.200 -91.000 TRP 53 1.040 21.322 63.059 57.208 -99.200 -91.000 TRP6 53 1.020 20.334 61.628 55.608 -99.200 -91.000 TRP 62 1.040 26.195 69.592 43.649 -99.200 -91.000 TRP6 62 1.020 27.780 67.968 42.976 -99.200 -91.000 PHE 63 1.000 25.235 63.024 43.260 -99.200 -91.000 TRP 81 1.040 31.314 65.181 44.518 -99.200 -91.000 TRP6 81 1.020 31.842 64.406 42.345 -99.200 -91.000 PHE 89 1.000 41.359 65.676 39.639 -99.200 -91.000 PHE 95 1.000 38.690 68.276 31.608 -99.200 -91.000 TYR 107 0.840 28.099 60.443 40.547 -99.200 -91.000 PHE 109 1.000 25.301 67.568 31.051 -99.200 -91.000 TRP 111 1.040 21.773 60.600 38.482 -99.200 -91.000 TRP6 111 1.020 21.185 60.776 40.761 -99.200 -91.000 HIS 113 0.900 19.691 68.963 32.064 -99.200 -91.000 PHE 114 1.000 23.106 59.148 29.141 -99.200 -91.000 TYR 118 0.840 29.594 70.150 31.486 -99.200 -91.000 TYR 125 0.840 24.345 72.069 30.477 -99.200 -91.000 TRP 154 1.040 29.941 53.986 32.098 -99.200 -91.000 TRP6 154 1.020 31.753 54.178 33.604 -99.200 -91.000 HIS 168 0.900 27.788 56.096 43.676 -99.200 -91.000 PHE 173 1.000 14.944 54.497 41.581 -99.200 -91.000 TYR 174 0.840 10.462 44.787 41.894 -99.200 -91.000 TYR 185 0.840 27.437 47.004 38.425 -99.200 -91.000 PHE 197 1.000 28.125 60.447 51.217 -99.200 -91.000 TYR 202 0.840 22.348 55.763 44.196 -99.200 -91.000 TYR 207 0.840 12.817 56.135 53.573 -99.200 -91.000 HIS 211 0.900 6.804 62.551 50.989 -99.200 -91.000 PHE 220 1.000 20.910 50.874 48.145 -99.200 -91.000 HIS 222 0.900 26.176 48.935 47.790 -99.200 -91.000 HIS 228 0.900 37.733 49.520 46.358 -99.200 -91.000 TYR 230 0.840 41.720 52.468 48.692 -99.200 -91.000 HIS 233 0.900 40.673 53.039 55.190 -99.200 -91.000 PHE 248 1.000 20.357 50.131 59.139 -99.200 -91.000 PHE 263 1.000 11.381 65.478 48.557 -99.200 -91.000 PHE 268 1.000 14.595 64.741 52.347 -99.200 -91.000 TYR 273 0.840 23.349 57.690 62.287 -99.200 -91.000 HIS 276 0.900 28.853 50.983 68.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i00A1 SER 6 HA 0.04 -0.04 0.24 -0.75 4.49 3.97 1i00A1 SER 6 HB2 -0.04 0.21 0.29 -0.04 3.95 4.38 1i00A1 SER 6 HB3 0.09 0.01 0.15 -0.04 3.93 4.14 1i00A1 GLU 30 H -0.01 0.37 0.13 -0.55 8.60 8.54 1i00A1 GLU 30 HA 0.49 0.07 0.56 -0.75 4.29 4.66 1i00A1 GLU 30 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1i00A1 GLU 30 HB3 -0.10 0.11 0.09 -0.04 1.99 2.04 1i00A1 GLU 30 HG2 0.18 0.07 -0.04 -0.04 2.34 2.50 1i00A1 GLU 30 HG3 0.27 -0.04 0.14 -0.04 2.34 2.67 1i00A1 LEU 31 H 0.06 0.18 -0.23 -0.55 8.37 7.84 1i00A1 LEU 31 HA 0.07 0.14 0.43 -0.75 4.35 4.24 1i00A1 LEU 31 HB2 0.02 -0.01 0.05 -0.04 1.64 1.67 1i00A1 LEU 31 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1i00A1 LEU 31 HG 0.01 0.00 0.04 -0.04 1.64 1.65 1i00A1 LEU 31 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1i00A1 LEU 31 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1i00A1 GLN 32 H 0.05 0.25 -0.34 -0.55 8.47 7.89 1i00A1 GLN 32 HA 0.00 0.06 0.37 -0.75 4.36 4.04 1i00A1 GLN 32 HB2 -0.13 0.24 0.13 -0.04 2.15 2.35 1i00A1 GLN 32 HB3 -0.09 -0.03 0.07 -0.04 2.02 1.93 1i00A1 GLN 32 HG2 -0.06 -0.00 0.09 -0.04 2.40 2.39 1i00A1 GLN 32 HG3 -0.05 -0.02 0.11 -0.04 2.39 2.38 1i00A1 GLN 32 HE21 -0.15 -0.04 0.19 -0.04 6.97 6.92 1i00A1 GLN 32 HE22 -0.09 -0.02 0.15 -0.04 7.69 7.69 1i00A1 TYR 33 H 0.33 0.20 -0.41 -0.55 8.29 7.85 1i00A1 TYR 33 HA 0.18 0.02 0.36 -0.75 4.56 4.36 1i00A1 TYR 33 HB2 0.36 -0.02 0.06 -0.04 3.06 3.42 1i00A1 TYR 33 HB3 0.22 0.22 0.19 -0.04 2.98 3.57 1i00A1 TYR 33 HD2 0.15 0.00 -0.07 -0.04 7.15 7.20 1i00A1 TYR 33 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.81 1i00A1 LEU 34 H 0.23 0.51 0.02 -0.55 8.37 8.58 1i00A1 LEU 34 HA -0.17 -0.00 0.32 -0.75 4.35 3.74 1i00A1 LEU 34 HB2 0.05 0.04 0.17 -0.04 1.64 1.86 1i00A1 LEU 34 HB3 0.02 0.08 0.05 -0.04 1.64 1.74 1i00A1 LEU 34 HG 0.22 0.06 0.08 -0.04 1.64 1.95 1i00A1 LEU 34 HD13 0.06 0.03 0.02 -0.04 0.93 1.00 1i00A1 LEU 34 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.93 1i00A1 GLY 35 H 0.02 0.92 -0.23 -0.55 8.43 8.60 1i00A1 GLY 35 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 1i00A1 GLY 35 HA3 0.00 0.06 0.29 -0.51 4.01 3.86 1i00A1 GLN 36 H -0.03 0.68 -0.08 -0.55 8.47 8.49 1i00A1 GLN 36 HA -0.04 -0.05 0.35 -0.75 4.36 3.87 1i00A1 GLN 36 HB2 -0.08 0.16 0.15 -0.04 2.15 2.34 1i00A1 GLN 36 HB3 -0.05 -0.13 -0.01 -0.04 2.02 1.78 1i00A1 GLN 36 HG2 -0.06 -0.06 0.04 -0.04 2.40 2.27 1i00A1 GLN 36 HG3 0.01 0.43 0.11 -0.04 2.39 2.89 1i00A1 GLN 36 HE21 0.19 -0.06 -0.19 -0.04 6.97 6.87 1i00A1 GLN 36 HE22 0.21 0.04 -0.08 -0.04 7.69 7.81 1i00A1 ILE 37 H -0.22 0.51 -0.34 -0.55 8.25 7.65 1i00A1 ILE 37 HA -0.10 -0.08 0.39 -0.75 4.18 3.64 1i00A1 ILE 37 HB -0.22 0.18 0.12 -0.04 1.89 1.94 1i00A1 ILE 37 HG12 -0.22 -0.13 -0.10 -0.04 1.49 1.00 1i00A1 ILE 37 HG13 -0.82 0.06 -0.13 -0.04 1.21 0.28 1i00A1 ILE 37 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1i00A1 ILE 37 HD13 -0.13 0.00 -0.11 -0.04 0.88 0.61 1i00A1 GLN 38 H -0.04 0.54 -0.16 -0.55 8.47 8.27 1i00A1 GLN 38 HA -0.01 0.04 0.48 -0.75 4.36 4.12 1i00A1 GLN 38 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1i00A1 GLN 38 HB3 0.01 0.09 0.22 -0.04 2.02 2.30 1i00A1 GLN 38 HG2 -0.01 -0.03 -0.19 -0.04 2.40 2.13 1i00A1 GLN 38 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.33 1i00A1 GLN 38 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1i00A1 GLN 38 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1i00A1 HIS 39 H 0.09 0.76 0.05 -0.55 8.41 8.77 1i00A1 HIS 39 HA -0.02 0.04 0.28 -0.75 4.63 4.18 1i00A1 HIS 39 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.21 1i00A1 HIS 39 HB3 -0.03 0.06 0.07 -0.04 3.20 3.25 1i00A1 HIS 39 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.86 1i00A1 HIS 39 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.61 1i00A1 ILE 40 H 0.09 0.47 -0.36 -0.55 8.25 7.90 1i00A1 ILE 40 HA 0.16 0.03 0.40 -0.75 4.18 4.02 1i00A1 ILE 40 HB 0.03 0.09 0.00 -0.04 1.89 1.98 1i00A1 ILE 40 HG12 0.08 -0.05 -0.09 -0.04 1.49 1.40 1i00A1 ILE 40 HG13 0.05 0.26 0.01 -0.04 1.21 1.49 1i00A1 ILE 40 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.71 1i00A1 ILE 40 HD13 0.00 -0.02 -0.25 -0.04 0.88 0.57 1i00A1 LEU 41 H 0.02 0.40 -0.40 -0.55 8.37 7.85 1i00A1 LEU 41 HA 0.01 0.05 0.62 -0.75 4.35 4.28 1i00A1 LEU 41 HB2 -0.00 0.15 0.16 -0.04 1.64 1.91 1i00A1 LEU 41 HB3 0.00 -0.06 0.22 -0.04 1.64 1.76 1i00A1 LEU 41 HG 0.01 0.23 0.08 -0.04 1.64 1.92 1i00A1 LEU 41 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1i00A1 LEU 41 HD23 0.03 -0.05 -0.02 -0.04 0.89 0.81 1i00A1 ARG 42 H -0.04 0.09 -0.69 -0.55 8.46 7.27 1i00A1 ARG 42 HA -0.04 0.09 0.56 -0.75 4.34 4.20 1i00A1 ARG 42 HB2 -0.08 0.10 -0.09 -0.04 1.90 1.79 1i00A1 ARG 42 HB3 -0.07 -0.08 0.14 -0.04 1.80 1.75 1i00A1 ARG 42 HG2 -0.03 -0.07 0.09 -0.04 1.67 1.62 1i00A1 ARG 42 HG3 -0.02 0.21 -0.52 -0.04 1.67 1.29 1i00A1 ARG 42 HD2 -0.03 0.04 -0.12 -0.04 3.22 3.08 1i00A1 ARG 42 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.04 1i00A1 CYS 43 H -0.06 -0.32 0.13 -0.55 8.50 7.71 1i00A1 CYS 43 HA -0.07 0.05 0.45 -0.75 4.58 4.25 1i00A1 CYS 43 HB2 -0.50 0.18 -0.04 -0.04 2.97 2.57 1i00A1 CYS 43 HB3 -0.13 -0.08 0.15 -0.04 2.97 2.87 1i00A1 GLY 44 H -0.00 -0.12 0.16 -0.55 8.43 7.92 1i00A1 GLY 44 HA2 0.06 0.14 0.65 -0.51 4.01 4.35 1i00A1 GLY 44 HA3 0.05 0.09 0.37 -0.51 4.01 4.01 1i00A1 VAL 45 H 0.03 0.24 0.31 -0.55 8.24 8.27 1i00A1 VAL 45 HA 0.00 0.03 0.45 -0.75 4.13 3.86 1i00A1 VAL 45 HB 0.00 -0.06 0.19 -0.04 2.12 2.21 1i00A1 VAL 45 HG13 0.01 0.02 0.12 -0.04 0.97 1.08 1i00A1 VAL 45 HG23 0.01 0.06 -0.10 -0.04 0.95 0.87 1i00A1 ARG 46 H -0.00 0.08 0.23 -0.55 8.46 8.21 1i00A1 ARG 46 HA -0.01 0.29 0.93 -0.75 4.34 4.80 1i00A1 ARG 46 HB2 -0.00 0.02 0.11 -0.04 1.90 1.98 1i00A1 ARG 46 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 1i00A1 ARG 46 HG2 -0.01 -0.03 -0.26 -0.04 1.67 1.32 1i00A1 ARG 46 HG3 -0.02 0.03 0.11 -0.04 1.67 1.75 1i00A1 ARG 46 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1i00A1 ARG 46 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 1i00A1 LYS 47 H -0.04 0.46 0.25 -0.55 8.42 8.54 1i00A1 LYS 47 HA -0.03 0.06 0.64 -0.75 4.32 4.23 1i00A1 LYS 47 HB2 -0.03 0.10 -0.32 -0.04 1.87 1.58 1i00A1 LYS 47 HB3 -0.06 -0.06 -0.10 -0.04 1.79 1.52 1i00A1 LYS 47 HG2 -0.08 0.11 -0.23 -0.04 1.46 1.22 1i00A1 LYS 47 HG3 -0.05 -0.00 0.00 -0.04 1.46 1.37 1i00A1 LYS 47 HD2 -0.05 0.02 -0.10 -0.04 1.69 1.51 1i00A1 LYS 47 HD3 -0.05 -0.06 -0.16 -0.04 1.68 1.37 1i00A1 LYS 47 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.83 1i00A1 LYS 47 HE3 -0.11 -0.02 -0.08 -0.04 2.99 2.73 1i00A1 ASP 48 H -0.03 0.14 0.10 -0.55 8.40 8.06 1i00A1 ASP 48 HA -0.04 -0.03 0.56 -0.75 4.63 4.37 1i00A1 ASP 48 HB2 -0.02 0.00 0.02 -0.04 2.71 2.67 1i00A1 ASP 48 HB3 -0.00 0.14 -0.12 -0.04 2.70 2.68 1i00A1 ASP 49 H -0.01 0.53 0.06 -0.55 8.40 8.43 1i00A1 ASP 49 HA -0.07 0.20 0.62 -0.75 4.63 4.63 1i00A1 ASP 49 HB2 -0.01 -0.08 0.07 -0.04 2.71 2.65 1i00A1 ASP 49 HB3 -0.13 0.06 -0.03 -0.04 2.70 2.56 1i00A1 ARG 50 H 0.02 0.09 0.06 -0.55 8.46 8.08 1i00A1 ARG 50 HA 0.03 0.11 0.31 -0.75 4.34 4.03 1i00A1 ARG 50 HB2 0.05 0.03 0.10 -0.04 1.90 2.04 1i00A1 ARG 50 HB3 0.06 -0.13 0.11 -0.04 1.80 1.80 1i00A1 ARG 50 HG2 0.06 0.00 -0.28 -0.04 1.67 1.41 1i00A1 ARG 50 HG3 0.05 0.05 -0.01 -0.04 1.67 1.72 1i00A1 ARG 50 HD2 0.09 0.04 -0.04 -0.04 3.22 3.26 1i00A1 ARG 50 HD3 0.07 0.03 -0.01 -0.04 3.22 3.27 1i00A1 THR 51 H 0.07 -0.08 -0.28 -0.55 8.28 7.44 1i00A1 THR 51 HA 0.04 0.13 0.40 -0.75 4.39 4.21 1i00A1 THR 51 HB 0.04 0.07 0.10 -0.04 4.32 4.49 1i00A1 THR 51 HG23 0.05 0.01 0.03 -0.04 1.22 1.27 1i00A1 GLY 52 H 0.06 -0.45 0.19 -0.55 8.43 7.69 1i00A1 GLY 52 HA2 0.03 0.25 0.51 -0.51 4.01 4.29 1i00A1 GLY 52 HA3 0.03 0.02 0.27 -0.51 4.01 3.81 1i00A1 THR 53 H 0.08 -0.28 0.19 -0.55 8.28 7.73 1i00A1 THR 53 HA 0.07 0.08 0.49 -0.75 4.39 4.27 1i00A1 THR 53 HB 0.32 -0.05 0.12 -0.04 4.32 4.66 1i00A1 THR 53 HG23 0.23 0.10 0.07 -0.04 1.22 1.58 1i00A1 GLY 54 H 0.06 0.07 0.26 -0.55 8.43 8.27 1i00A1 GLY 54 HA2 -0.02 0.15 0.68 -0.51 4.01 4.31 1i00A1 GLY 54 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 1i00A1 THR 55 H -0.07 0.44 0.25 -0.55 8.28 8.35 1i00A1 THR 55 HA -0.08 -0.08 0.82 -0.75 4.39 4.29 1i00A1 THR 55 HB -0.21 -0.03 -0.23 -0.04 4.32 3.80 1i00A1 THR 55 HG23 -0.88 -0.02 -0.35 -0.04 1.22 -0.08 1i00A1 LEU 56 H 0.01 0.55 0.31 -0.55 8.37 8.70 1i00A1 LEU 56 HA 0.01 0.22 0.70 -0.75 4.35 4.52 1i00A1 LEU 56 HB2 0.04 -0.15 0.15 -0.04 1.64 1.63 1i00A1 LEU 56 HB3 0.02 0.28 0.08 -0.04 1.64 1.99 1i00A1 LEU 56 HG 0.03 -0.09 -0.01 -0.04 1.64 1.53 1i00A1 LEU 56 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1i00A1 LEU 56 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1i00A1 SER 57 H 0.02 1.04 0.19 -0.55 8.46 9.15 1i00A1 SER 57 HA 0.08 0.27 1.21 -0.75 4.49 5.29 1i00A1 SER 57 HB2 -0.00 -0.08 -0.30 -0.04 3.95 3.53 1i00A1 SER 57 HB3 0.00 0.03 -0.12 -0.04 3.93 3.80 1i00A1 VAL 58 H 0.09 0.74 0.36 -0.55 8.24 8.89 1i00A1 VAL 58 HA 0.10 0.14 0.84 -0.75 4.13 4.46 1i00A1 VAL 58 HB 0.03 -0.04 0.04 -0.04 2.12 2.10 1i00A1 VAL 58 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 1i00A1 VAL 58 HG23 0.18 0.01 -0.21 -0.04 0.95 0.89 1i00A1 PHE 59 H 0.17 0.21 0.15 -0.55 8.34 8.31 1i00A1 PHE 59 HA -0.01 0.33 1.12 -0.75 4.62 5.31 1i00A1 PHE 59 HB2 0.00 -0.05 -0.06 -0.04 3.15 3.00 1i00A1 PHE 59 HB3 -0.00 -0.01 0.15 -0.04 3.06 3.16 1i00A1 PHE 59 HD2 -0.00 -0.00 -0.29 -0.04 7.28 6.95 1i00A1 PHE 59 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.29 1i00A1 PHE 59 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.26 1i00A1 GLY 60 H -0.38 0.72 0.27 -0.55 8.43 8.50 1i00A1 GLY 60 HA2 -0.44 0.15 0.60 -0.51 4.01 3.81 1i00A1 GLY 60 HA3 -0.38 0.05 0.74 -0.51 4.01 3.91 1i00A1 MET 61 H -0.25 0.43 0.39 -0.55 8.47 8.49 1i00A1 MET 61 HA -0.18 0.20 0.73 -0.75 4.52 4.51 1i00A1 MET 61 HB2 -0.17 -0.12 -0.04 -0.04 2.15 1.77 1i00A1 MET 61 HB3 -0.15 0.00 0.03 -0.04 2.03 1.88 1i00A1 MET 61 HG2 -0.24 0.14 -0.07 -0.04 2.63 2.42 1i00A1 MET 61 HG3 -0.15 -0.03 -0.64 -0.04 2.56 1.70 1i00A1 MET 61 HE3 -0.26 0.03 0.01 -0.04 2.10 1.83 1i00A1 GLN 62 H -0.14 0.29 0.20 -0.55 8.47 8.27 1i00A1 GLN 62 HA -0.17 0.49 0.96 -0.75 4.36 4.88 1i00A1 GLN 62 HB2 -0.14 0.04 -0.17 -0.04 2.15 1.84 1i00A1 GLN 62 HB3 -0.12 -0.03 -0.02 -0.04 2.02 1.81 1i00A1 GLN 62 HG2 -0.13 -0.05 -0.26 -0.04 2.40 1.92 1i00A1 GLN 62 HG3 -0.14 0.04 -0.06 -0.04 2.39 2.18 1i00A1 GLN 62 HE21 -0.09 0.01 -0.10 -0.04 6.97 6.75 1i00A1 GLN 62 HE22 -0.10 -0.03 -0.14 -0.04 7.69 7.39 1i00A1 ALA 63 H -0.10 0.55 0.37 -0.55 8.40 8.66 1i00A1 ALA 63 HA -0.16 0.12 0.76 -0.75 4.34 4.30 1i00A1 ALA 63 HB3 -0.08 0.02 -0.08 -0.04 1.41 1.23 1i00A1 ARG 64 H -0.28 0.20 0.18 -0.55 8.46 8.00 1i00A1 ARG 64 HA -0.19 0.19 0.97 -0.75 4.34 4.57 1i00A1 ARG 64 HB2 -0.13 0.00 -0.04 -0.04 1.90 1.70 1i00A1 ARG 64 HB3 -0.13 -0.00 0.12 -0.04 1.80 1.75 1i00A1 ARG 64 HG2 -0.05 -0.01 -0.30 -0.04 1.67 1.27 1i00A1 ARG 64 HG3 -0.06 -0.02 -0.12 -0.04 1.67 1.43 1i00A1 ARG 64 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.07 1i00A1 ARG 64 HD3 -0.03 0.01 -0.10 -0.04 3.22 3.06 1i00A1 TYR 65 H 0.07 0.48 0.21 -0.55 8.29 8.50 1i00A1 TYR 65 HA 0.10 0.15 0.99 -0.75 4.56 5.04 1i00A1 TYR 65 HB2 0.19 0.01 0.19 -0.04 3.06 3.40 1i00A1 TYR 65 HB3 0.03 0.08 -0.01 -0.04 2.98 3.04 1i00A1 TYR 65 HD2 0.11 0.11 -0.10 -0.04 7.15 7.22 1i00A1 TYR 65 HE2 0.18 -0.06 -0.08 -0.04 6.85 6.85 1i00A1 SER 66 H 0.15 0.15 0.10 -0.55 8.46 8.31 1i00A1 SER 66 HA 0.10 0.07 0.57 -0.75 4.49 4.48 1i00A1 SER 66 HB2 0.08 -0.01 0.11 -0.04 3.95 4.09 1i00A1 SER 66 HB3 0.14 0.01 0.14 -0.04 3.93 4.18 1i00A1 LEU 67 H 0.10 0.74 0.35 -0.55 8.37 9.01 1i00A1 LEU 67 HA 0.15 0.28 0.83 -0.75 4.35 4.85 1i00A1 LEU 67 HB2 0.05 0.05 -0.28 -0.04 1.64 1.42 1i00A1 LEU 67 HB3 0.22 -0.06 0.12 -0.04 1.64 1.88 1i00A1 LEU 67 HG 0.15 0.01 -0.22 -0.04 1.64 1.54 1i00A1 LEU 67 HD13 0.15 -0.02 -0.23 -0.04 0.93 0.79 1i00A1 LEU 67 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 1i00A1 ARG 68 H 0.10 -0.05 -0.09 -0.55 8.46 7.87 1i00A1 ARG 68 HA 0.06 0.14 0.64 -0.75 4.34 4.42 1i00A1 ARG 68 HB2 0.07 -0.05 0.15 -0.04 1.90 2.03 1i00A1 ARG 68 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 1i00A1 ARG 68 HG2 0.04 0.32 0.12 -0.04 1.67 2.11 1i00A1 ARG 68 HG3 0.06 -0.12 0.15 -0.04 1.67 1.73 1i00A1 ARG 68 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 1i00A1 ARG 68 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 1i00A1 ASP 69 H 0.12 0.23 0.30 -0.55 8.40 8.50 1i00A1 ASP 69 HA 0.13 -0.01 0.35 -0.75 4.63 4.35 1i00A1 ASP 69 HB2 0.07 -0.06 -0.08 -0.04 2.71 2.60 1i00A1 ASP 69 HB3 0.08 0.18 0.09 -0.04 2.70 3.01 1i00A1 GLU 70 H 0.25 0.35 -0.39 -0.55 8.60 8.25 1i00A1 GLU 70 HA 0.12 0.09 0.38 -0.75 4.29 4.12 1i00A1 GLU 70 HB2 0.19 0.11 0.04 -0.04 2.09 2.38 1i00A1 GLU 70 HB3 0.14 0.20 -0.34 -0.04 1.99 1.95 1i00A1 GLU 70 HG2 0.16 -0.07 -0.43 -0.04 2.34 1.96 1i00A1 GLU 70 HG3 0.18 -0.03 -0.47 -0.04 2.34 1.97 1i00A1 PHE 71 H 0.07 0.80 0.10 -0.55 8.34 8.77 1i00A1 PHE 71 HA -0.20 0.24 0.84 -0.75 4.62 4.74 1i00A1 PHE 71 HB2 -0.49 -0.12 -0.15 -0.04 3.15 2.35 1i00A1 PHE 71 HB3 -0.41 -0.03 -0.20 -0.04 3.06 2.37 1i00A1 PHE 71 HD2 -0.84 -0.01 -0.23 -0.04 7.28 6.16 1i00A1 PHE 71 HE2 -0.18 -0.02 -0.37 -0.04 7.38 6.77 1i00A1 PHE 71 HZ -0.06 0.19 -0.03 -0.04 7.32 7.38 1i00A1 PRO 72 HA -2.48 0.10 0.39 -0.51 4.44 1.95 1i00A1 PRO 72 HB2 -0.73 -0.07 0.09 -0.04 2.28 1.52 1i00A1 PRO 72 HB3 -0.57 0.08 -0.01 -0.04 2.02 1.48 1i00A1 PRO 72 HG2 -0.89 -0.03 -0.03 -0.04 2.03 1.04 1i00A1 PRO 72 HG3 -0.36 0.06 -0.03 -0.04 2.03 1.66 1i00A1 PRO 72 HD2 -1.19 0.05 0.13 -0.04 3.68 2.63 1i00A1 PRO 72 HD3 -0.38 0.37 0.08 -0.04 3.65 3.68 1i00A1 LEU 73 H -0.43 0.64 0.09 -0.55 8.37 8.13 1i00A1 LEU 73 HA -0.18 0.06 0.74 -0.75 4.35 4.22 1i00A1 LEU 73 HB2 -0.14 -0.03 -0.08 -0.04 1.64 1.34 1i00A1 LEU 73 HB3 -0.36 0.06 0.16 -0.04 1.64 1.46 1i00A1 LEU 73 HG -0.50 0.07 -0.06 -0.04 1.64 1.11 1i00A1 LEU 73 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1i00A1 LEU 73 HD23 -1.26 -0.02 -0.02 -0.04 0.89 -0.45 1i00A1 LEU 74 H -0.03 0.15 -0.01 -0.55 8.37 7.93 1i00A1 LEU 74 HA 0.44 -0.03 0.30 -0.75 4.35 4.30 1i00A1 LEU 74 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 1i00A1 LEU 74 HB3 0.04 -0.08 0.02 -0.04 1.64 1.58 1i00A1 LEU 74 HG -0.21 0.04 0.09 -0.04 1.64 1.51 1i00A1 LEU 74 HD13 -0.84 0.00 -0.01 -0.04 0.93 0.05 1i00A1 LEU 74 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 1i00A1 THR 75 H 0.19 0.06 0.18 -0.55 8.28 8.16 1i00A1 THR 75 HA 0.11 0.23 0.91 -0.75 4.39 4.89 1i00A1 THR 75 HB -0.03 0.12 0.12 -0.04 4.32 4.50 1i00A1 THR 75 HG23 0.18 0.05 -0.17 -0.04 1.22 1.25 1i00A1 THR 76 H 0.15 0.02 -0.01 -0.55 8.28 7.90 1i00A1 THR 76 HA 0.31 0.19 0.54 -0.75 4.39 4.67 1i00A1 THR 76 HB 0.07 0.15 0.08 -0.04 4.32 4.58 1i00A1 THR 76 HG23 0.12 -0.01 -0.13 -0.04 1.22 1.16 1i00A1 LYS 77 H 0.14 0.15 -0.45 -0.55 8.42 7.70 1i00A1 LYS 77 HA 0.11 0.23 0.42 -0.75 4.32 4.33 1i00A1 LYS 77 HB2 0.10 0.10 -0.19 -0.04 1.87 1.84 1i00A1 LYS 77 HB3 0.11 -0.11 -0.12 -0.04 1.79 1.63 1i00A1 LYS 77 HG2 0.09 -0.00 -0.03 -0.04 1.46 1.47 1i00A1 LYS 77 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 1i00A1 LYS 77 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.65 1i00A1 LYS 77 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 1i00A1 LYS 77 HE2 0.10 -0.12 -0.29 -0.04 2.99 2.63 1i00A1 LYS 77 HE3 0.11 0.43 -0.33 -0.04 2.99 3.16 1i00A1 ARG 78 H 0.09 0.26 0.01 -0.55 8.46 8.26 1i00A1 ARG 78 HA 0.22 0.09 0.38 -0.75 4.34 4.28 1i00A1 ARG 78 HB2 0.06 0.11 -0.01 -0.04 1.90 2.03 1i00A1 ARG 78 HB3 0.10 -0.07 0.03 -0.04 1.80 1.82 1i00A1 ARG 78 HG2 0.24 -0.05 -0.49 -0.04 1.67 1.32 1i00A1 ARG 78 HG3 0.32 0.03 -0.01 -0.04 1.67 1.97 1i00A1 ARG 78 HD2 0.11 -0.06 -0.08 -0.04 3.22 3.15 1i00A1 ARG 78 HD3 0.18 -0.07 -0.06 -0.04 3.22 3.23 1i00A1 VAL 79 H 0.38 0.21 0.18 -0.55 8.24 8.45 1i00A1 VAL 79 HA 0.21 0.15 0.71 -0.75 4.13 4.44 1i00A1 VAL 79 HB 0.11 -0.00 0.04 -0.04 2.12 2.22 1i00A1 VAL 79 HG13 0.09 -0.02 -0.27 -0.04 0.97 0.73 1i00A1 VAL 79 HG23 0.09 0.06 -0.09 -0.04 0.95 0.97 1i00A1 PHE 80 H 0.41 0.19 0.05 -0.55 8.34 8.45 1i00A1 PHE 80 HA 0.13 0.11 0.51 -0.75 4.62 4.62 1i00A1 PHE 80 HB2 0.12 0.12 0.11 -0.04 3.15 3.46 1i00A1 PHE 80 HB3 0.31 -0.00 0.20 -0.04 3.06 3.52 1i00A1 PHE 80 HD2 0.09 0.06 0.04 -0.04 7.28 7.43 1i00A1 PHE 80 HE2 -0.00 0.02 0.04 -0.04 7.38 7.39 1i00A1 PHE 80 HZ -0.03 0.30 0.05 -0.04 7.32 7.60 1i00A1 TRP 81 H 0.30 0.50 0.22 -0.55 7.97 8.45 1i00A1 TRP 81 HA -0.31 0.06 0.29 -0.75 4.62 3.90 1i00A1 TRP 81 HB2 -0.25 0.10 0.08 -0.04 3.23 3.12 1i00A1 TRP 81 HB3 -0.12 0.00 0.15 -0.04 3.23 3.23 1i00A1 TRP 81 HD1 -0.15 0.01 -0.07 -0.04 7.22 6.97 1i00A1 TRP 81 HE1 -0.20 0.10 -0.09 -0.04 10.20 9.97 1i00A1 TRP 81 HE3 -0.32 -0.01 -0.06 -0.04 7.59 7.16 1i00A1 TRP 81 HZ2 -0.45 0.05 -0.14 -0.04 7.44 6.86 1i00A1 TRP 81 HZ3 -0.30 0.07 -0.14 -0.04 7.13 6.72 1i00A1 TRP 81 HH2 -0.83 0.05 -0.12 -0.04 7.19 6.25 1i00A1 LYS 82 H -0.16 0.16 -0.05 -0.55 8.42 7.82 1i00A1 LYS 82 HA -0.59 0.10 0.38 -0.75 4.32 3.46 1i00A1 LYS 82 HB2 -0.06 0.04 0.12 -0.04 1.87 1.92 1i00A1 LYS 82 HB3 -0.37 -0.04 0.04 -0.04 1.79 1.38 1i00A1 LYS 82 HG2 -0.25 -0.02 -0.17 -0.04 1.46 0.98 1i00A1 LYS 82 HG3 -0.16 0.01 0.05 -0.04 1.46 1.32 1i00A1 LYS 82 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1i00A1 LYS 82 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 1i00A1 LYS 82 HE2 -0.04 0.34 0.09 -0.04 2.99 3.33 1i00A1 LYS 82 HE3 -0.03 -0.08 0.03 -0.04 2.99 2.87 1i00A1 GLY 83 H -2.08 0.07 -0.34 -0.55 8.43 5.53 1i00A1 GLY 83 HA2 -0.53 0.02 0.31 -0.51 4.01 3.30 1i00A1 GLY 83 HA3 -0.84 0.04 0.24 -0.51 4.01 2.93 1i00A1 VAL 84 H -0.75 0.42 -0.21 -0.55 8.24 7.15 1i00A1 VAL 84 HA -0.99 -0.03 0.33 -0.75 4.13 2.69 1i00A1 VAL 84 HB -0.99 0.13 0.16 -0.04 2.12 1.38 1i00A1 VAL 84 HG13 -0.60 -0.02 -0.29 -0.04 0.97 0.02 1i00A1 VAL 84 HG23 -1.29 0.04 -0.03 -0.04 0.95 -0.38 1i00A1 LEU 85 H -1.32 0.72 -0.01 -0.55 8.37 7.21 1i00A1 LEU 85 HA -0.87 0.01 0.35 -0.75 4.35 3.09 1i00A1 LEU 85 HB2 -1.73 -0.01 0.06 -0.04 1.64 -0.08 1i00A1 LEU 85 HB3 -0.88 0.05 0.19 -0.04 1.64 0.96 1i00A1 LEU 85 HG -0.35 -0.05 -0.19 -0.04 1.64 1.01 1i00A1 LEU 85 HD13 -0.64 -0.02 -0.04 -0.04 0.93 0.19 1i00A1 LEU 85 HD23 -0.07 0.03 0.06 -0.04 0.89 0.87 1i00A1 GLU 86 H -0.51 0.87 0.04 -0.55 8.60 8.45 1i00A1 GLU 86 HA -0.22 -0.00 0.39 -0.75 4.29 3.71 1i00A1 GLU 86 HB2 -0.28 0.01 0.06 -0.04 2.09 1.84 1i00A1 GLU 86 HB3 -0.19 -0.02 0.04 -0.04 1.99 1.77 1i00A1 GLU 86 HG2 -0.30 0.05 0.09 -0.04 2.34 2.14 1i00A1 GLU 86 HG3 -0.19 0.07 -0.02 -0.04 2.34 2.16 1i00A1 GLU 87 H -0.32 0.73 -0.18 -0.55 8.60 8.29 1i00A1 GLU 87 HA -0.27 -0.00 0.38 -0.75 4.29 3.64 1i00A1 GLU 87 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 1i00A1 GLU 87 HB3 -0.18 0.09 0.10 -0.04 1.99 1.96 1i00A1 GLU 87 HG2 -1.28 -0.06 -0.16 -0.04 2.34 0.80 1i00A1 GLU 87 HG3 -0.09 -0.04 -0.03 -0.04 2.34 2.15 1i00A1 LEU 88 H -0.38 0.61 -0.12 -0.55 8.37 7.93 1i00A1 LEU 88 HA -0.28 -0.02 0.45 -0.75 4.35 3.74 1i00A1 LEU 88 HB2 -0.25 0.03 0.11 -0.04 1.64 1.49 1i00A1 LEU 88 HB3 -0.29 0.14 0.12 -0.04 1.64 1.56 1i00A1 LEU 88 HG 0.01 -0.00 -0.24 -0.04 1.64 1.37 1i00A1 LEU 88 HD13 0.28 -0.03 -0.02 -0.04 0.93 1.13 1i00A1 LEU 88 HD23 -0.16 0.03 -0.11 -0.04 0.89 0.61 1i00A1 LEU 89 H -0.19 0.58 -0.08 -0.55 8.37 8.13 1i00A1 LEU 89 HA 0.03 0.05 0.35 -0.75 4.35 4.02 1i00A1 LEU 89 HB2 -0.07 0.09 0.12 -0.04 1.64 1.74 1i00A1 LEU 89 HB3 0.02 -0.00 0.00 -0.04 1.64 1.63 1i00A1 LEU 89 HG -0.14 0.06 -0.03 -0.04 1.64 1.48 1i00A1 LEU 89 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.69 1i00A1 LEU 89 HD23 0.14 0.03 -0.17 -0.04 0.89 0.84 1i00A1 TRP 90 H 0.01 0.35 -0.57 -0.55 7.97 7.22 1i00A1 TRP 90 HA -0.11 0.00 0.42 -0.75 4.62 4.18 1i00A1 TRP 90 HB2 -0.22 0.10 0.07 -0.04 3.23 3.14 1i00A1 TRP 90 HB3 -0.44 0.24 0.20 -0.04 3.23 3.20 1i00A1 TRP 90 HD1 -0.10 0.05 -0.13 -0.04 7.22 7.00 1i00A1 TRP 90 HE1 -0.11 0.07 -0.13 -0.04 10.20 10.00 1i00A1 TRP 90 HE3 -0.76 0.16 -0.03 -0.04 7.59 6.92 1i00A1 TRP 90 HZ2 -0.29 -0.17 -0.69 -0.04 7.44 6.25 1i00A1 TRP 90 HZ3 -0.99 -0.03 -0.09 -0.04 7.13 5.98 1i00A1 TRP 90 HH2 -1.36 0.00 -0.16 -0.04 7.19 5.63 1i00A1 PHE 91 H -0.25 0.52 -0.00 -0.55 8.34 8.06 1i00A1 PHE 91 HA -0.67 -0.07 0.41 -0.75 4.62 3.54 1i00A1 PHE 91 HB2 -0.34 0.15 0.16 -0.04 3.15 3.08 1i00A1 PHE 91 HB3 -1.28 -0.05 -0.09 -0.04 3.06 1.59 1i00A1 PHE 91 HD2 -0.55 -0.02 -0.04 -0.04 7.28 6.63 1i00A1 PHE 91 HE2 -0.04 -0.03 -0.07 -0.04 7.38 7.19 1i00A1 PHE 91 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.18 1i00A1 ILE 92 H 0.12 0.68 -0.15 -0.55 8.25 8.35 1i00A1 ILE 92 HA 0.27 -0.02 0.33 -0.75 4.18 4.00 1i00A1 ILE 92 HB 0.12 0.13 0.09 -0.04 1.89 2.19 1i00A1 ILE 92 HG12 0.30 -0.09 -0.06 -0.04 1.49 1.61 1i00A1 ILE 92 HG13 0.34 0.07 0.00 -0.04 1.21 1.57 1i00A1 ILE 92 HG23 0.13 0.02 -0.27 -0.04 0.93 0.77 1i00A1 ILE 92 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.86 1i00A1 LYS 93 H 0.01 0.47 -0.22 -0.55 8.42 8.12 1i00A1 LYS 93 HA 0.04 0.03 0.41 -0.75 4.32 4.04 1i00A1 LYS 93 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 1i00A1 LYS 93 HB3 0.02 -0.08 0.06 -0.04 1.79 1.75 1i00A1 LYS 93 HG2 0.05 -0.04 0.07 -0.04 1.46 1.49 1i00A1 LYS 93 HG3 0.05 0.16 0.11 -0.04 1.46 1.75 1i00A1 LYS 93 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 1i00A1 LYS 93 HD3 0.11 -0.00 -0.08 -0.04 1.68 1.67 1i00A1 LYS 93 HE2 0.10 -0.07 0.01 -0.04 2.99 2.99 1i00A1 LYS 93 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 1i00A1 GLY 94 H -0.10 0.34 -0.71 -0.55 8.43 7.42 1i00A1 GLY 94 HA2 -0.08 0.10 0.14 -0.51 4.01 3.67 1i00A1 GLY 94 HA3 0.04 0.08 0.41 -0.51 4.01 4.03 1i00A1 SER 95 H -0.33 0.24 -0.18 -0.55 8.46 7.65 1i00A1 SER 95 HA -0.09 0.10 0.39 -0.75 4.49 4.13 1i00A1 SER 95 HB2 -0.07 0.08 0.04 -0.04 3.95 3.95 1i00A1 SER 95 HB3 -0.99 0.10 0.06 -0.04 3.93 3.06 1i00A1 THR 96 H -0.01 0.19 0.16 -0.55 8.28 8.07 1i00A1 THR 96 HA -0.33 0.17 0.77 -0.75 4.39 4.24 1i00A1 THR 96 HB -0.11 0.08 0.21 -0.04 4.32 4.46 1i00A1 THR 96 HG23 -0.07 0.04 -0.18 -0.04 1.22 0.97 1i00A1 ASN 97 H 0.22 0.15 -0.04 -0.55 8.53 8.32 1i00A1 ASN 97 HA 0.16 0.46 1.00 -0.75 4.76 5.63 1i00A1 ASN 97 HB2 0.12 0.06 0.00 -0.04 2.88 3.02 1i00A1 ASN 97 HB3 0.19 0.02 0.18 -0.04 2.79 3.14 1i00A1 ASN 97 HD21 0.06 0.05 -0.06 -0.04 7.03 7.04 1i00A1 ASN 97 HD22 0.09 0.11 -0.03 -0.04 7.74 7.87 1i00A1 ALA 98 H 0.16 0.78 0.28 -0.55 8.40 9.08 1i00A1 ALA 98 HA -0.25 0.08 0.32 -0.75 4.34 3.74 1i00A1 ALA 98 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 1i00A1 LYS 99 H 0.06 0.16 -0.32 -0.55 8.42 7.77 1i00A1 LYS 99 HA -0.02 0.06 0.43 -0.75 4.32 4.03 1i00A1 LYS 99 HB2 0.04 0.03 0.01 -0.04 1.87 1.92 1i00A1 LYS 99 HB3 0.02 0.05 -0.01 -0.04 1.79 1.81 1i00A1 LYS 99 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 1i00A1 LYS 99 HG3 0.04 -0.08 -0.03 -0.04 1.46 1.36 1i00A1 LYS 99 HD2 0.04 0.02 -0.14 -0.04 1.69 1.57 1i00A1 LYS 99 HD3 0.04 0.06 -0.01 -0.04 1.68 1.73 1i00A1 LYS 99 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1i00A1 LYS 99 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1i00A1 GLU 100 H 0.09 0.36 -0.26 -0.55 8.60 8.24 1i00A1 GLU 100 HA 0.03 0.10 0.41 -0.75 4.29 4.08 1i00A1 GLU 100 HB2 0.15 -0.04 0.08 -0.04 2.09 2.24 1i00A1 GLU 100 HB3 0.39 0.12 0.07 -0.04 1.99 2.53 1i00A1 GLU 100 HG2 0.19 0.02 0.02 -0.04 2.34 2.52 1i00A1 GLU 100 HG3 0.23 0.02 -0.02 -0.04 2.34 2.53 1i00A1 LEU 101 H -0.30 0.20 -0.54 -0.55 8.37 7.19 1i00A1 LEU 101 HA -0.39 0.18 0.71 -0.75 4.35 4.10 1i00A1 LEU 101 HB2 -2.07 -0.01 -0.04 -0.04 1.64 -0.51 1i00A1 LEU 101 HB3 -0.86 0.09 0.10 -0.04 1.64 0.93 1i00A1 LEU 101 HG -0.38 0.27 -0.12 -0.04 1.64 1.37 1i00A1 LEU 101 HD13 -0.38 -0.00 -0.12 -0.04 0.93 0.39 1i00A1 LEU 101 HD23 -0.89 -0.02 -0.08 -0.04 0.89 -0.14 1i00A1 SER 102 H -0.19 0.44 0.09 -0.55 8.46 8.25 1i00A1 SER 102 HA -0.09 0.06 0.18 -0.75 4.49 3.89 1i00A1 SER 102 HB2 -0.07 0.10 0.11 -0.04 3.95 4.04 1i00A1 SER 102 HB3 -0.05 0.07 0.06 -0.04 3.93 3.97 1i00A1 SER 103 H -0.07 0.42 -0.37 -0.55 8.46 7.90 1i00A1 SER 103 HA -0.02 0.02 0.30 -0.75 4.49 4.03 1i00A1 SER 103 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.93 1i00A1 SER 103 HB3 -0.02 0.10 0.09 -0.04 3.93 4.07 1i00A1 LYS 104 H -0.08 0.42 -0.84 -0.55 8.42 7.36 1i00A1 LYS 104 HA -0.03 0.18 0.74 -0.75 4.32 4.45 1i00A1 LYS 104 HB2 -0.11 0.04 0.04 -0.04 1.87 1.79 1i00A1 LYS 104 HB3 -0.08 -0.06 0.14 -0.04 1.79 1.75 1i00A1 LYS 104 HG2 -0.08 0.04 -0.08 -0.04 1.46 1.30 1i00A1 LYS 104 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.37 1i00A1 LYS 104 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.55 1i00A1 LYS 104 HD3 -0.03 0.03 -0.22 -0.04 1.68 1.43 1i00A1 LYS 104 HE2 0.00 0.09 -0.01 -0.04 2.99 3.04 1i00A1 LYS 104 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1i00A1 GLY 105 H -0.03 0.56 -0.24 -0.55 8.43 8.18 1i00A1 GLY 105 HA2 0.01 0.02 0.28 -0.51 4.01 3.80 1i00A1 GLY 105 HA3 0.03 0.09 0.52 -0.51 4.01 4.14 1i00A1 VAL 106 H -0.04 0.31 -0.22 -0.55 8.24 7.75 1i00A1 VAL 106 HA 0.24 0.10 0.81 -0.75 4.13 4.52 1i00A1 VAL 106 HB -0.14 0.12 0.05 -0.04 2.12 2.10 1i00A1 VAL 106 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1i00A1 VAL 106 HG23 -0.14 0.03 -0.32 -0.04 0.95 0.48 1i00A1 LYS 107 H 0.04 0.24 -0.01 -0.55 8.42 8.14 1i00A1 LYS 107 HA -0.04 0.16 0.69 -0.75 4.32 4.38 1i00A1 LYS 107 HB2 -0.04 0.04 0.03 -0.04 1.87 1.86 1i00A1 LYS 107 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.83 1i00A1 LYS 107 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.33 1i00A1 LYS 107 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.31 1i00A1 LYS 107 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1i00A1 LYS 107 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1i00A1 LYS 107 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1i00A1 LYS 107 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1i00A1 ILE 108 H 0.03 0.05 -0.33 -0.55 8.25 7.46 1i00A1 ILE 108 HA -0.10 -0.04 0.29 -0.75 4.18 3.59 1i00A1 ILE 108 HB -0.21 -0.03 0.08 -0.04 1.89 1.70 1i00A1 ILE 108 HG12 0.08 -0.04 -0.13 -0.04 1.49 1.36 1i00A1 ILE 108 HG13 0.07 0.11 -0.38 -0.04 1.21 0.96 1i00A1 ILE 108 HG23 0.06 -0.03 0.00 -0.04 0.93 0.93 1i00A1 ILE 108 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1i00A1 TRP 109 H 0.08 0.00 -0.60 -0.55 7.97 6.91 1i00A1 TRP 109 HA -0.08 0.00 0.91 -0.75 4.62 4.69 1i00A1 TRP 109 HB2 -0.36 0.01 -0.05 -0.04 3.23 2.79 1i00A1 TRP 109 HB3 -0.10 0.00 0.01 -0.04 3.23 3.10 1i00A1 TRP 109 HD1 -0.24 0.00 -0.19 -0.04 7.22 6.75 1i00A1 TRP 109 HE1 0.30 0.00 -0.09 -0.04 10.20 10.37 1i00A1 TRP 109 HE3 0.13 -0.04 -0.02 -0.04 7.59 7.62 1i00A1 TRP 109 HZ2 0.85 -0.04 -0.04 -0.04 7.44 8.16 1i00A1 TRP 109 HZ3 0.14 0.13 -0.11 -0.04 7.13 7.25 1i00A1 TRP 109 HH2 0.23 0.02 -0.09 -0.04 7.19 7.31 1i00A1 ASP 110 H 0.02 0.54 -0.06 -0.55 8.40 8.35 1i00A1 ASP 110 HA 0.05 -0.00 0.37 -0.75 4.63 4.29 1i00A1 ASP 110 HB2 -0.02 0.10 0.15 -0.04 2.71 2.90 1i00A1 ASP 110 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 1i00A1 ALA 111 H -0.06 0.25 -0.14 -0.55 8.40 7.90 1i00A1 ALA 111 HA -0.04 0.01 0.40 -0.75 4.34 3.95 1i00A1 ALA 111 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 1i00A1 ASN 112 H -0.09 0.21 -0.42 -0.55 8.53 7.69 1i00A1 ASN 112 HA -0.74 0.10 0.51 -0.75 4.76 3.88 1i00A1 ASN 112 HB2 0.17 0.03 0.07 -0.04 2.88 3.11 1i00A1 ASN 112 HB3 0.09 0.22 0.20 -0.04 2.79 3.25 1i00A1 ASN 112 HD21 -0.33 -0.12 0.03 -0.04 7.03 6.58 1i00A1 ASN 112 HD22 -0.22 0.39 0.16 -0.04 7.74 8.02 1i00A1 GLY 113 H 0.08 0.37 -0.43 -0.55 8.43 7.92 1i00A1 GLY 113 HA2 0.19 0.31 0.81 -0.51 4.01 4.81 1i00A1 GLY 113 HA3 0.14 -0.13 0.23 -0.51 4.01 3.75 1i00A1 SER 114 H 0.10 0.27 -0.09 -0.55 8.46 8.19 1i00A1 SER 114 HA 0.07 0.03 0.50 -0.75 4.49 4.34 1i00A1 SER 114 HB2 0.06 -0.07 0.12 -0.04 3.95 4.02 1i00A1 SER 114 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 1i00A1 ARG 115 H 0.07 0.13 0.19 -0.55 8.46 8.29 1i00A1 ARG 115 HA 0.08 0.17 0.34 -0.75 4.34 4.18 1i00A1 ARG 115 HB2 0.05 0.02 0.17 -0.04 1.90 2.09 1i00A1 ARG 115 HB3 0.05 -0.08 0.15 -0.04 1.80 1.88 1i00A1 ARG 115 HG2 0.04 -0.02 -0.07 -0.04 1.67 1.58 1i00A1 ARG 115 HG3 0.05 0.03 -0.20 -0.04 1.67 1.51 1i00A1 ARG 115 HD2 0.03 -0.04 0.03 -0.04 3.22 3.21 1i00A1 ARG 115 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 1i00A1 ASP 116 H 0.08 0.02 -0.19 -0.55 8.40 7.77 1i00A1 ASP 116 HA 0.05 0.10 0.41 -0.75 4.63 4.44 1i00A1 ASP 116 HB2 0.09 -0.06 0.10 -0.04 2.71 2.79 1i00A1 ASP 116 HB3 0.08 0.07 -0.03 -0.04 2.70 2.78 1i00A1 PHE 117 H 0.24 0.06 -0.13 -0.55 8.34 7.96 1i00A1 PHE 117 HA 0.04 0.00 0.30 -0.75 4.62 4.21 1i00A1 PHE 117 HB2 0.04 -0.01 0.15 -0.04 3.15 3.30 1i00A1 PHE 117 HB3 0.07 0.06 -0.02 -0.04 3.06 3.13 1i00A1 PHE 117 HD2 0.07 0.08 -0.04 -0.04 7.28 7.35 1i00A1 PHE 117 HE2 0.06 0.05 -0.02 -0.04 7.38 7.42 1i00A1 PHE 117 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 1i00A1 LEU 118 H 0.23 0.49 -0.27 -0.55 8.37 8.27 1i00A1 LEU 118 HA 0.22 0.08 0.32 -0.75 4.35 4.22 1i00A1 LEU 118 HB2 0.14 0.05 -0.02 -0.04 1.64 1.77 1i00A1 LEU 118 HB3 0.20 0.07 0.01 -0.04 1.64 1.88 1i00A1 LEU 118 HG 0.18 0.00 -0.26 -0.04 1.64 1.53 1i00A1 LEU 118 HD13 0.10 -0.08 -0.06 -0.04 0.93 0.85 1i00A1 LEU 118 HD23 0.16 -0.00 0.03 -0.04 0.89 1.04 1i00A1 ASP 119 H 0.06 0.46 -0.36 -0.55 8.40 8.01 1i00A1 ASP 119 HA -0.00 -0.07 0.32 -0.75 4.63 4.13 1i00A1 ASP 119 HB2 0.02 0.16 0.25 -0.04 2.71 3.10 1i00A1 ASP 119 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.55 1i00A1 SER 120 H -0.06 0.65 0.04 -0.55 8.46 8.55 1i00A1 SER 120 HA -0.08 -0.02 0.37 -0.75 4.49 4.01 1i00A1 SER 120 HB2 -0.09 -0.06 0.08 -0.04 3.95 3.84 1i00A1 SER 120 HB3 -0.05 -0.08 0.05 -0.04 3.93 3.81 1i00A1 LEU 121 H -0.19 0.29 -0.65 -0.55 8.37 7.28 1i00A1 LEU 121 HA -0.24 0.10 0.70 -0.75 4.35 4.15 1i00A1 LEU 121 HB2 0.05 0.07 0.06 -0.04 1.64 1.79 1i00A1 LEU 121 HB3 -0.09 0.03 0.07 -0.04 1.64 1.61 1i00A1 LEU 121 HG -0.82 0.08 -0.07 -0.04 1.64 0.79 1i00A1 LEU 121 HD13 0.10 0.01 -0.06 -0.04 0.93 0.94 1i00A1 LEU 121 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.54 1i00A1 GLY 122 H -0.21 0.37 -0.20 -0.55 8.43 7.85 1i00A1 GLY 122 HA2 -0.20 -0.02 0.34 -0.51 4.01 3.62 1i00A1 GLY 122 HA3 -0.38 0.16 0.79 -0.51 4.01 4.07 1i00A1 PHE 123 H -0.17 0.69 0.07 -0.55 8.34 8.38 1i00A1 PHE 123 HA -0.01 0.10 0.74 -0.75 4.62 4.71 1i00A1 PHE 123 HB2 0.00 0.04 0.18 -0.04 3.15 3.33 1i00A1 PHE 123 HB3 0.02 -0.12 0.15 -0.04 3.06 3.06 1i00A1 PHE 123 HD2 -0.02 -0.06 -0.01 -0.04 7.28 7.15 1i00A1 PHE 123 HE2 -0.04 -0.03 -0.07 -0.04 7.38 7.19 1i00A1 PHE 123 HZ -0.05 0.33 0.13 -0.04 7.32 7.68 1i00A1 SER 124 H 0.00 0.36 -0.32 -0.55 8.46 7.96 1i00A1 SER 124 HA 0.04 0.08 0.33 -0.75 4.49 4.18 1i00A1 SER 124 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1i00A1 SER 124 HB3 -0.01 0.02 0.05 -0.04 3.93 3.96 1i00A1 THR 125 H 0.07 0.10 -0.17 -0.55 8.28 7.73 1i00A1 THR 125 HA 0.04 0.13 0.51 -0.75 4.39 4.32 1i00A1 THR 125 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 1i00A1 THR 125 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.20 1i00A1 ARG 126 H 0.11 0.25 -0.46 -0.55 8.46 7.81 1i00A1 ARG 126 HA 0.05 -0.06 0.51 -0.75 4.34 4.10 1i00A1 ARG 126 HB2 0.13 0.25 0.13 -0.04 1.90 2.37 1i00A1 ARG 126 HB3 0.07 0.06 -0.01 -0.04 1.80 1.88 1i00A1 ARG 126 HG2 0.05 -0.11 0.08 -0.04 1.67 1.65 1i00A1 ARG 126 HG3 0.11 -0.06 0.02 -0.04 1.67 1.71 1i00A1 ARG 126 HD2 -0.13 0.05 0.07 -0.04 3.22 3.17 1i00A1 ARG 126 HD3 -0.07 0.05 0.08 -0.04 3.22 3.24 1i00A1 GLU 127 H 0.04 0.01 0.22 -0.55 8.60 8.32 1i00A1 GLU 127 HA 0.04 0.06 0.44 -0.75 4.29 4.07 1i00A1 GLU 127 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1i00A1 GLU 127 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 1i00A1 GLU 127 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1i00A1 GLU 127 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 1i00A1 GLU 128 H 0.04 0.07 0.19 -0.55 8.60 8.35 1i00A1 GLU 128 HA 0.07 0.17 0.45 -0.75 4.29 4.22 1i00A1 GLU 128 HB2 0.05 0.02 0.19 -0.04 2.09 2.31 1i00A1 GLU 128 HB3 0.04 -0.03 0.15 -0.04 1.99 2.11 1i00A1 GLU 128 HG2 0.05 -0.03 -0.11 -0.04 2.34 2.20 1i00A1 GLU 128 HG3 0.06 0.16 0.17 -0.04 2.34 2.70 1i00A1 GLY 129 H 0.09 0.83 0.32 -0.55 8.43 9.12 1i00A1 GLY 129 HA2 0.09 -0.03 0.37 -0.51 4.01 3.93 1i00A1 GLY 129 HA3 0.07 -0.00 0.67 -0.51 4.01 4.24 1i00A1 ASP 130 H 0.08 0.50 -0.15 -0.55 8.40 8.28 1i00A1 ASP 130 HA 0.09 0.04 0.72 -0.75 4.63 4.73 1i00A1 ASP 130 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 1i00A1 ASP 130 HB3 0.04 0.11 0.23 -0.04 2.70 3.05 1i00A1 LEU 131 H 0.07 0.68 0.48 -0.55 8.37 9.05 1i00A1 LEU 131 HA 0.07 0.18 0.51 -0.75 4.35 4.35 1i00A1 LEU 131 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 1i00A1 LEU 131 HB3 0.13 -0.05 0.09 -0.04 1.64 1.77 1i00A1 LEU 131 HG 0.18 0.04 0.01 -0.04 1.64 1.82 1i00A1 LEU 131 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1i00A1 LEU 131 HD23 0.41 0.05 -0.21 -0.04 0.89 1.11 1i00A1 GLY 132 H -0.12 -0.07 -0.20 -0.55 8.43 7.49 1i00A1 GLY 132 HA2 -0.83 -0.01 0.22 -0.51 4.01 2.88 1i00A1 GLY 132 HA3 -0.56 0.43 0.58 -0.51 4.01 3.95 1i00A1 PRO 133 HA -0.99 0.02 0.35 -0.51 4.44 3.32 1i00A1 PRO 133 HB2 -0.37 0.01 0.14 -0.04 2.28 2.02 1i00A1 PRO 133 HB3 -1.14 -0.01 0.06 -0.04 2.02 0.89 1i00A1 PRO 133 HG2 -0.42 0.12 0.04 -0.04 2.03 1.73 1i00A1 PRO 133 HG3 -0.41 0.02 0.10 -0.04 2.03 1.70 1i00A1 PRO 133 HD2 -0.64 0.26 -0.14 -0.04 3.68 3.12 1i00A1 PRO 133 HD3 -1.24 0.07 0.06 -0.04 3.65 2.49 1i00A1 VAL 134 H -0.35 0.51 0.24 -0.55 8.24 8.08 1i00A1 VAL 134 HA -0.26 0.28 0.74 -0.75 4.13 4.12 1i00A1 VAL 134 HB -0.19 -0.23 0.13 -0.04 2.12 1.79 1i00A1 VAL 134 HG13 -0.06 0.07 -0.19 -0.04 0.97 0.75 1i00A1 VAL 134 HG23 -0.32 0.04 -0.05 -0.04 0.95 0.58 1i00A1 TYR 135 H -0.48 0.15 0.08 -0.55 8.29 7.49 1i00A1 TYR 135 HA -0.40 0.06 0.34 -0.75 4.56 3.80 1i00A1 TYR 135 HB2 -0.79 -0.04 0.11 -0.04 3.06 2.29 1i00A1 TYR 135 HB3 -1.83 0.05 -0.02 -0.04 2.98 1.14 1i00A1 TYR 135 HD2 0.02 0.04 0.02 -0.04 7.15 7.19 1i00A1 TYR 135 HE2 0.59 0.03 0.01 -0.04 6.85 7.44 1i00A1 GLY 136 H -0.49 0.13 -0.10 -0.55 8.43 7.43 1i00A1 GLY 136 HA2 -0.34 0.19 0.45 -0.51 4.01 3.81 1i00A1 GLY 136 HA3 -0.38 0.14 0.19 -0.51 4.01 3.44 1i00A1 PHE 137 H -0.05 0.15 -0.30 -0.55 8.34 7.60 1i00A1 PHE 137 HA 0.02 0.08 0.33 -0.75 4.62 4.30 1i00A1 PHE 137 HB2 -0.14 -0.03 -0.02 -0.04 3.15 2.92 1i00A1 PHE 137 HB3 -0.21 0.10 -0.10 -0.04 3.06 2.81 1i00A1 PHE 137 HD2 -0.25 0.04 -0.20 -0.04 7.28 6.83 1i00A1 PHE 137 HE2 -1.40 0.04 -0.15 -0.04 7.38 5.83 1i00A1 PHE 137 HZ -0.30 -0.01 -0.59 -0.04 7.32 6.38 1i00A1 GLN 138 H 0.05 0.48 -0.25 -0.55 8.47 8.21 1i00A1 GLN 138 HA 0.05 -0.03 0.33 -0.75 4.36 3.95 1i00A1 GLN 138 HB2 0.22 0.01 0.08 -0.04 2.15 2.42 1i00A1 GLN 138 HB3 0.40 0.06 0.04 -0.04 2.02 2.49 1i00A1 GLN 138 HG2 -0.02 0.08 -0.25 -0.04 2.40 2.17 1i00A1 GLN 138 HG3 0.03 0.27 0.03 -0.04 2.39 2.68 1i00A1 GLN 138 HE21 -0.08 -0.12 0.00 -0.04 6.97 6.73 1i00A1 GLN 138 HE22 -0.09 0.53 -0.04 -0.04 7.69 8.06 1i00A1 TRP 139 H 0.28 0.66 -0.05 -0.55 7.97 8.31 1i00A1 TRP 139 HA 0.07 -0.04 0.35 -0.75 4.62 4.25 1i00A1 TRP 139 HB2 -0.01 0.23 0.09 -0.04 3.23 3.50 1i00A1 TRP 139 HB3 0.02 -0.11 -0.06 -0.04 3.23 3.04 1i00A1 TRP 139 HD1 0.13 -0.01 -0.20 -0.04 7.22 7.10 1i00A1 TRP 139 HE1 0.24 0.00 -0.14 -0.04 10.20 10.26 1i00A1 TRP 139 HE3 0.06 0.07 -0.21 -0.04 7.59 7.47 1i00A1 TRP 139 HZ2 0.11 -0.03 -0.10 -0.04 7.44 7.39 1i00A1 TRP 139 HZ3 0.10 0.02 -0.10 -0.04 7.13 7.12 1i00A1 TRP 139 HH2 -0.10 -0.01 -0.09 -0.04 7.19 6.94 1i00A1 ARG 140 H 0.02 0.45 -0.28 -0.55 8.46 8.09 1i00A1 ARG 140 HA -0.12 -0.09 1.01 -0.75 4.34 4.39 1i00A1 ARG 140 HB2 -0.39 0.13 0.04 -0.04 1.90 1.64 1i00A1 ARG 140 HB3 -0.52 -0.07 0.05 -0.04 1.80 1.22 1i00A1 ARG 140 HG2 0.11 0.01 -0.04 -0.04 1.67 1.71 1i00A1 ARG 140 HG3 -0.01 0.17 -0.07 -0.04 1.67 1.72 1i00A1 ARG 140 HD2 -0.06 -0.08 0.03 -0.04 3.22 3.07 1i00A1 ARG 140 HD3 0.11 -0.15 -0.20 -0.04 3.22 2.94 1i00A1 HIS 141 H -0.26 0.64 0.01 -0.55 8.41 8.26 1i00A1 HIS 141 HA -0.15 0.26 0.67 -0.75 4.63 4.65 1i00A1 HIS 141 HB2 -1.36 -0.03 0.06 -0.04 3.26 1.90 1i00A1 HIS 141 HB3 -0.54 -0.08 0.03 -0.04 3.20 2.56 1i00A1 HIS 141 HD2 -0.16 -0.00 -0.09 -0.04 6.97 6.68 1i00A1 HIS 141 HE1 0.03 -0.20 -0.15 -0.04 7.75 7.39 1i00A1 PHE 142 H 0.09 0.47 0.09 -0.55 8.34 8.44 1i00A1 PHE 142 HA -0.04 -0.03 0.50 -0.75 4.62 4.29 1i00A1 PHE 142 HB2 0.02 0.41 0.31 -0.04 3.15 3.85 1i00A1 PHE 142 HB3 0.01 -0.14 0.23 -0.04 3.06 3.11 1i00A1 PHE 142 HD2 0.06 0.04 -0.11 -0.04 7.28 7.23 1i00A1 PHE 142 HE2 0.07 0.01 -0.19 -0.04 7.38 7.23 1i00A1 PHE 142 HZ 0.07 -0.01 0.04 -0.04 7.32 7.38 1i00A1 GLY 143 H -0.56 0.14 0.21 -0.55 8.43 7.67 1i00A1 GLY 143 HA2 -0.11 -0.04 0.39 -0.51 4.01 3.75 1i00A1 GLY 143 HA3 0.09 0.09 0.61 -0.51 4.01 4.29 1i00A1 ALA 144 H -0.09 0.53 -0.32 -0.55 8.40 7.97 1i00A1 ALA 144 HA 0.06 -0.00 0.45 -0.75 4.34 4.10 1i00A1 ALA 144 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.19 1i00A1 GLU 145 H 0.12 0.11 0.12 -0.55 8.60 8.40 1i00A1 GLU 145 HA 0.09 0.08 0.62 -0.75 4.29 4.32 1i00A1 GLU 145 HB2 0.09 -0.04 0.15 -0.04 2.09 2.24 1i00A1 GLU 145 HB3 0.07 0.08 -0.04 -0.04 1.99 2.05 1i00A1 GLU 145 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 1i00A1 GLU 145 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1i00A1 TYR 146 H 0.08 0.14 0.13 -0.55 8.29 8.09 1i00A1 TYR 146 HA -0.25 0.04 0.39 -0.75 4.56 3.99 1i00A1 TYR 146 HB2 -0.67 0.04 0.04 -0.04 3.06 2.43 1i00A1 TYR 146 HB3 -0.27 0.04 0.04 -0.04 2.98 2.74 1i00A1 TYR 146 HD2 -1.28 0.10 -0.22 -0.04 7.15 5.71 1i00A1 TYR 146 HE2 -0.29 0.05 -0.21 -0.04 6.85 6.36 1i00A1 ARG 147 H -0.41 0.07 0.06 -0.55 8.46 7.62 1i00A1 ARG 147 HA -0.10 0.20 0.79 -0.75 4.34 4.47 1i00A1 ARG 147 HB2 -0.22 -0.22 0.24 -0.04 1.90 1.67 1i00A1 ARG 147 HB3 -0.12 -0.00 0.06 -0.04 1.80 1.69 1i00A1 ARG 147 HG2 0.11 0.11 -0.09 -0.04 1.67 1.76 1i00A1 ARG 147 HG3 -0.12 -0.02 0.01 -0.04 1.67 1.50 1i00A1 ARG 147 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1i00A1 ARG 147 HD3 -0.01 0.08 -0.16 -0.04 3.22 3.10 1i00A1 ASP 148 H -0.38 0.30 0.25 -0.55 8.40 8.03 1i00A1 ASP 148 HA -0.24 0.18 0.45 -0.75 4.63 4.26 1i00A1 ASP 148 HB2 -0.04 -0.07 0.18 -0.04 2.71 2.74 1i00A1 ASP 148 HB3 -0.08 0.26 -0.03 -0.04 2.70 2.80 1i00A1 MET 149 H 0.05 0.19 0.12 -0.55 8.47 8.28 1i00A1 MET 149 HA 0.14 0.14 0.32 -0.75 4.52 4.36 1i00A1 MET 149 HB2 0.09 -0.03 -0.03 -0.04 2.15 2.14 1i00A1 MET 149 HB3 0.13 0.06 -0.05 -0.04 2.03 2.13 1i00A1 MET 149 HG2 0.06 -0.05 0.10 -0.04 2.63 2.70 1i00A1 MET 149 HG3 0.04 0.05 -0.14 -0.04 2.56 2.47 1i00A1 MET 149 HE3 0.05 0.02 -0.09 -0.04 2.10 2.04 1i00A1 GLU 150 H -0.05 -0.03 -0.44 -0.55 8.60 7.53 1i00A1 GLU 150 HA -0.02 0.15 0.59 -0.75 4.29 4.25 1i00A1 GLU 150 HB2 -0.06 -0.01 -0.05 -0.04 2.09 1.92 1i00A1 GLU 150 HB3 -0.04 0.04 0.04 -0.04 1.99 1.98 1i00A1 GLU 150 HG2 -0.01 -0.14 -0.04 -0.04 2.34 2.11 1i00A1 GLU 150 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 1i00A1 SER 151 H -0.18 0.17 -0.15 -0.55 8.46 7.75 1i00A1 SER 151 HA -0.26 0.01 0.35 -0.75 4.49 3.83 1i00A1 SER 151 HB2 -0.76 0.07 0.07 -0.04 3.95 3.28 1i00A1 SER 151 HB3 -0.72 0.12 0.01 -0.04 3.93 3.30 1i00A1 ASP 152 H -0.34 0.12 0.18 -0.55 8.40 7.81 1i00A1 ASP 152 HA -0.22 0.14 0.77 -0.75 4.63 4.57 1i00A1 ASP 152 HB2 -0.12 0.05 0.10 -0.04 2.71 2.70 1i00A1 ASP 152 HB3 -0.16 -0.01 0.18 -0.04 2.70 2.68 1i00A1 TYR 153 H -0.15 0.18 0.12 -0.55 8.29 7.89 1i00A1 TYR 153 HA -0.17 0.24 0.87 -0.75 4.56 4.75 1i00A1 TYR 153 HB2 -1.03 0.04 -0.03 -0.04 3.06 1.99 1i00A1 TYR 153 HB3 -0.68 0.04 0.07 -0.04 2.98 2.37 1i00A1 TYR 153 HD2 0.02 0.06 -0.11 -0.04 7.15 7.08 1i00A1 TYR 153 HE2 -0.02 0.08 -0.06 -0.04 6.85 6.81 1i00A1 SER 154 H -0.06 -0.02 -0.03 -0.55 8.46 7.81 1i00A1 SER 154 HA 0.14 0.03 0.40 -0.75 4.49 4.31 1i00A1 SER 154 HB2 0.04 0.03 0.02 -0.04 3.95 4.00 1i00A1 SER 154 HB3 0.04 0.01 0.12 -0.04 3.93 4.05 1i00A1 GLY 155 H 0.13 0.12 0.22 -0.55 8.43 8.36 1i00A1 GLY 155 HA2 0.06 -0.02 0.36 -0.51 4.01 3.90 1i00A1 GLY 155 HA3 0.04 0.03 0.47 -0.51 4.01 4.04 1i00A1 GLN 156 H 0.12 0.39 -0.01 -0.55 8.47 8.43 1i00A1 GLN 156 HA 0.06 0.09 0.99 -0.75 4.36 4.75 1i00A1 GLN 156 HB2 0.01 0.23 0.10 -0.04 2.15 2.45 1i00A1 GLN 156 HB3 0.06 -0.14 0.01 -0.04 2.02 1.91 1i00A1 GLN 156 HG2 0.05 -0.07 -0.03 -0.04 2.40 2.30 1i00A1 GLN 156 HG3 0.03 0.08 -0.52 -0.04 2.39 1.95 1i00A1 GLN 156 HE21 -0.05 0.08 -0.04 -0.04 6.97 6.92 1i00A1 GLN 156 HE22 -0.01 0.19 -0.25 -0.04 7.69 7.58 1i00A1 GLY 157 H 0.05 0.03 0.06 -0.55 8.43 8.03 1i00A1 GLY 157 HA2 0.05 0.03 0.20 -0.51 4.01 3.78 1i00A1 GLY 157 HA3 -0.00 0.11 0.11 -0.51 4.01 3.71 1i00A1 VAL 158 H 0.14 0.68 0.16 -0.55 8.24 8.67 1i00A1 VAL 158 HA 0.05 0.09 0.65 -0.75 4.13 4.17 1i00A1 VAL 158 HB 0.12 -0.03 0.13 -0.04 2.12 2.30 1i00A1 VAL 158 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 1i00A1 VAL 158 HG23 0.08 0.01 -0.03 -0.04 0.95 0.97 1i00A1 ASP 159 H 0.01 0.15 0.08 -0.55 8.40 8.09 1i00A1 ASP 159 HA -0.07 0.27 0.70 -0.75 4.63 4.78 1i00A1 ASP 159 HB2 -0.03 0.14 0.17 -0.04 2.71 2.96 1i00A1 ASP 159 HB3 -0.01 -0.10 0.27 -0.04 2.70 2.81 1i00A1 GLN 160 H 0.03 0.59 0.17 -0.55 8.47 8.72 1i00A1 GLN 160 HA -0.02 0.03 0.45 -0.75 4.36 4.06 1i00A1 GLN 160 HB2 0.02 0.14 0.28 -0.04 2.15 2.55 1i00A1 GLN 160 HB3 -0.05 -0.05 0.16 -0.04 2.02 2.04 1i00A1 GLN 160 HG2 -0.07 -0.04 0.07 -0.04 2.40 2.33 1i00A1 GLN 160 HG3 0.05 0.16 0.08 -0.04 2.39 2.64 1i00A1 GLN 160 HE21 0.24 0.59 0.09 -0.04 6.97 7.85 1i00A1 GLN 160 HE22 0.28 0.40 0.04 -0.04 7.69 8.37 1i00A1 LEU 161 H -0.00 0.51 0.03 -0.55 8.37 8.36 1i00A1 LEU 161 HA -0.12 0.06 0.35 -0.75 4.35 3.88 1i00A1 LEU 161 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 1i00A1 LEU 161 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1i00A1 LEU 161 HG -0.00 -0.04 -0.25 -0.04 1.64 1.30 1i00A1 LEU 161 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.72 1i00A1 LEU 161 HD23 0.18 0.02 -0.08 -0.04 0.89 0.97 1i00A1 GLN 162 H -0.02 0.18 -0.18 -0.55 8.47 7.90 1i00A1 GLN 162 HA -0.03 0.04 0.45 -0.75 4.36 4.07 1i00A1 GLN 162 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 1i00A1 GLN 162 HB3 -0.02 0.11 0.08 -0.04 2.02 2.15 1i00A1 GLN 162 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 1i00A1 GLN 162 HG3 -0.02 -0.00 -0.07 -0.04 2.39 2.26 1i00A1 GLN 162 HE21 -0.02 0.04 0.05 -0.04 6.97 7.00 1i00A1 GLN 162 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.67 1i00A1 ARG 163 H -0.03 0.42 -0.30 -0.55 8.46 8.01 1i00A1 ARG 163 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1i00A1 ARG 163 HB2 -0.01 0.06 0.12 -0.04 1.90 2.02 1i00A1 ARG 163 HB3 -0.02 0.13 0.16 -0.04 1.80 2.03 1i00A1 ARG 163 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 1i00A1 ARG 163 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.61 1i00A1 ARG 163 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.18 1i00A1 ARG 163 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1i00A1 VAL 164 H -0.05 0.56 -0.15 -0.55 8.24 8.04 1i00A1 VAL 164 HA -0.02 0.02 0.39 -0.75 4.13 3.77 1i00A1 VAL 164 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 1i00A1 VAL 164 HG13 0.04 0.09 -0.14 -0.04 0.97 0.93 1i00A1 VAL 164 HG23 -0.26 0.06 -0.10 -0.04 0.95 0.61 1i00A1 ILE 165 H -0.09 0.40 -0.23 -0.55 8.25 7.79 1i00A1 ILE 165 HA -0.12 0.06 0.38 -0.75 4.18 3.74 1i00A1 ILE 165 HB -0.05 0.04 0.21 -0.04 1.89 2.05 1i00A1 ILE 165 HG12 -0.11 0.00 0.01 -0.04 1.49 1.35 1i00A1 ILE 165 HG13 -0.13 0.14 0.08 -0.04 1.21 1.26 1i00A1 ILE 165 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1i00A1 ILE 165 HD13 -0.03 -0.05 -0.05 -0.04 0.88 0.71 1i00A1 ASP 166 H -0.04 0.71 -0.02 -0.55 8.40 8.50 1i00A1 ASP 166 HA -0.03 0.04 0.42 -0.75 4.63 4.32 1i00A1 ASP 166 HB2 -0.02 0.06 0.11 -0.04 2.71 2.82 1i00A1 ASP 166 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62 1i00A1 THR 167 H -0.03 0.59 -0.26 -0.55 8.28 8.03 1i00A1 THR 167 HA -0.02 -0.03 0.43 -0.75 4.39 4.02 1i00A1 THR 167 HB -0.01 0.10 0.11 -0.04 4.32 4.47 1i00A1 THR 167 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 1i00A1 ILE 168 H -0.04 0.52 -0.25 -0.55 8.25 7.92 1i00A1 ILE 168 HA -0.03 -0.01 0.28 -0.75 4.18 3.67 1i00A1 ILE 168 HB -0.07 0.18 0.17 -0.04 1.89 2.13 1i00A1 ILE 168 HG12 -0.02 -0.06 -0.06 -0.04 1.49 1.31 1i00A1 ILE 168 HG13 -0.05 0.09 0.04 -0.04 1.21 1.25 1i00A1 ILE 168 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1i00A1 ILE 168 HD13 -0.22 -0.04 -0.15 -0.04 0.88 0.43 1i00A1 LYS 169 H -0.04 0.42 -0.17 -0.55 8.42 8.08 1i00A1 LYS 169 HA -0.03 0.07 0.43 -0.75 4.32 4.04 1i00A1 LYS 169 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 1i00A1 LYS 169 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.69 1i00A1 LYS 169 HG2 -0.03 0.03 0.07 -0.04 1.46 1.50 1i00A1 LYS 169 HG3 -0.03 0.16 0.07 -0.04 1.46 1.61 1i00A1 LYS 169 HD2 -0.03 -0.09 -0.02 -0.04 1.69 1.51 1i00A1 LYS 169 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 1i00A1 LYS 169 HE2 -0.02 0.14 0.07 -0.04 2.99 3.13 1i00A1 LYS 169 HE3 -0.03 -0.09 -0.08 -0.04 2.99 2.75 1i00A1 THR 170 H -0.02 0.43 -0.22 -0.55 8.28 7.91 1i00A1 THR 170 HA -0.02 0.13 0.79 -0.75 4.39 4.53 1i00A1 THR 170 HB -0.01 -0.09 0.02 -0.04 4.32 4.19 1i00A1 THR 170 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.16 1i00A1 ASN 171 H -0.02 0.91 0.05 -0.55 8.53 8.93 1i00A1 ASN 171 HA -0.02 0.13 0.84 -0.75 4.76 4.96 1i00A1 ASN 171 HB2 -0.01 0.02 -0.12 -0.04 2.88 2.73 1i00A1 ASN 171 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.90 1i00A1 ASN 171 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 1i00A1 ASN 171 HD22 -0.02 0.13 0.08 -0.04 7.74 7.88 1i00A1 PRO 172 HA -0.04 0.06 0.45 -0.51 4.44 4.40 1i00A1 PRO 172 HB2 -0.06 -0.09 -0.06 -0.04 2.28 2.03 1i00A1 PRO 172 HB3 -0.04 0.19 0.11 -0.04 2.02 2.24 1i00A1 PRO 172 HG2 -0.04 -0.12 0.04 -0.04 2.03 1.87 1i00A1 PRO 172 HG3 -0.03 0.06 0.02 -0.04 2.03 2.03 1i00A1 PRO 172 HD2 -0.03 0.13 -0.10 -0.04 3.68 3.64 1i00A1 PRO 172 HD3 -0.03 0.41 -0.25 -0.04 3.65 3.74 1i00A1 ASP 173 H -0.05 0.08 -0.26 -0.55 8.40 7.63 1i00A1 ASP 173 HA -0.11 0.16 0.49 -0.75 4.63 4.42 1i00A1 ASP 173 HB2 -0.03 -0.02 -0.01 -0.04 2.71 2.61 1i00A1 ASP 173 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.70 1i00A1 ASP 174 H -0.03 0.56 -0.44 -0.55 8.40 7.94 1i00A1 ASP 174 HA -0.01 -0.08 0.38 -0.75 4.63 4.16 1i00A1 ASP 174 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 1i00A1 ASP 174 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 1i00A1 ARG 175 H 0.01 0.08 0.20 -0.55 8.46 8.19 1i00A1 ARG 175 HA 0.06 0.30 0.91 -0.75 4.34 4.86 1i00A1 ARG 175 HB2 0.02 -0.05 0.13 -0.04 1.90 1.96 1i00A1 ARG 175 HB3 0.04 -0.02 0.18 -0.04 1.80 1.95 1i00A1 ARG 175 HG2 0.09 0.03 0.02 -0.04 1.67 1.77 1i00A1 ARG 175 HG3 0.03 0.20 -0.04 -0.04 1.67 1.82 1i00A1 ARG 175 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 1i00A1 ARG 175 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 1i00A1 ARG 176 H 0.02 0.08 -0.16 -0.55 8.46 7.85 1i00A1 ARG 176 HA 0.01 0.24 0.84 -0.75 4.34 4.68 1i00A1 ARG 176 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1i00A1 ARG 176 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 1i00A1 ARG 176 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.63 1i00A1 ARG 176 HG3 0.00 0.08 -0.09 -0.04 1.67 1.63 1i00A1 ARG 176 HD2 0.00 0.05 -0.11 -0.04 3.22 3.12 1i00A1 ARG 176 HD3 0.01 -0.22 -0.09 -0.04 3.22 2.88 1i00A1 ILE 177 H 0.05 0.25 -0.32 -0.55 8.25 7.69 1i00A1 ILE 177 HA 0.05 0.07 0.51 -0.75 4.18 4.04 1i00A1 ILE 177 HB 0.14 0.24 0.21 -0.04 1.89 2.44 1i00A1 ILE 177 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.35 1i00A1 ILE 177 HG13 0.04 -0.14 -0.13 -0.04 1.21 0.94 1i00A1 ILE 177 HG23 0.17 -0.03 -0.05 -0.04 0.93 0.99 1i00A1 ILE 177 HD13 0.04 0.05 -0.09 -0.04 0.88 0.83 1i00A1 ILE 178 H 0.03 0.39 0.28 -0.55 8.25 8.40 1i00A1 ILE 178 HA 0.03 0.25 1.09 -0.75 4.18 4.79 1i00A1 ILE 178 HB -0.01 0.04 -0.02 -0.04 1.89 1.85 1i00A1 ILE 178 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.34 1i00A1 ILE 178 HG13 0.01 -0.06 -0.74 -0.04 1.21 0.37 1i00A1 ILE 178 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1i00A1 ILE 178 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1i00A1 MET 179 H -0.01 0.65 0.30 -0.55 8.47 8.87 1i00A1 MET 179 HA -0.05 0.13 0.83 -0.75 4.52 4.68 1i00A1 MET 179 HB2 -0.07 0.05 -0.16 -0.04 2.15 1.93 1i00A1 MET 179 HB3 -0.13 -0.04 0.08 -0.04 2.03 1.90 1i00A1 MET 179 HG2 -0.59 -0.04 -0.25 -0.04 2.63 1.72 1i00A1 MET 179 HG3 -0.18 0.04 -0.04 -0.04 2.56 2.34 1i00A1 MET 179 HE3 -1.18 -0.00 -0.11 -0.04 2.10 0.77 1i00A1 CYS 180 H -0.01 0.25 0.10 -0.55 8.50 8.30 1i00A1 CYS 180 HA 0.19 0.16 1.13 -0.75 4.58 5.31 1i00A1 CYS 180 HB2 0.02 -0.03 -0.03 -0.04 2.97 2.89 1i00A1 CYS 180 HB3 -0.10 0.01 0.14 -0.04 2.97 2.98 1i00A1 ALA 181 H 0.41 0.47 0.16 -0.55 8.40 8.90 1i00A1 ALA 181 HA 0.44 0.11 0.64 -0.75 4.34 4.78 1i00A1 ALA 181 HB3 0.49 0.03 0.05 -0.04 1.41 1.94 1i00A1 TRP 182 H 0.48 0.34 0.10 -0.55 7.97 8.35 1i00A1 TRP 182 HA 0.11 0.07 0.62 -0.75 4.62 4.67 1i00A1 TRP 182 HB2 0.14 -0.09 0.17 -0.04 3.23 3.41 1i00A1 TRP 182 HB3 0.13 0.02 0.19 -0.04 3.23 3.52 1i00A1 TRP 182 HD1 0.09 -0.01 -0.12 -0.04 7.22 7.14 1i00A1 TRP 182 HE1 0.06 -0.00 -0.04 -0.04 10.20 10.17 1i00A1 TRP 182 HE3 0.09 -0.04 -0.02 -0.04 7.59 7.58 1i00A1 TRP 182 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1i00A1 TRP 182 HZ3 0.06 0.17 -0.03 -0.04 7.13 7.30 1i00A1 TRP 182 HH2 0.05 -0.00 -0.02 -0.04 7.19 7.18 1i00A1 ASN 183 H -0.37 0.26 0.11 -0.55 8.53 7.98 1i00A1 ASN 183 HA 0.15 0.24 0.93 -0.75 4.76 5.33 1i00A1 ASN 183 HB2 -0.21 0.11 -0.11 -0.04 2.88 2.63 1i00A1 ASN 183 HB3 -0.26 0.02 0.20 -0.04 2.79 2.71 1i00A1 ASN 183 HD21 -0.83 -0.03 0.09 -0.04 7.03 6.22 1i00A1 ASN 183 HD22 -1.22 0.06 0.06 -0.04 7.74 6.60 1i00A1 PRO 184 HA -0.15 0.06 0.38 -0.51 4.44 4.23 1i00A1 PRO 184 HB2 0.09 -0.00 0.07 -0.04 2.28 2.39 1i00A1 PRO 184 HB3 0.12 0.06 0.07 -0.04 2.02 2.23 1i00A1 PRO 184 HG2 0.28 0.06 0.05 -0.04 2.03 2.38 1i00A1 PRO 184 HG3 0.51 0.03 0.03 -0.04 2.03 2.56 1i00A1 PRO 184 HD2 0.21 0.12 0.17 -0.04 3.68 4.14 1i00A1 PRO 184 HD3 0.28 0.24 -0.26 -0.04 3.65 3.87 1i00A1 ARG 185 H -0.03 0.07 -0.25 -0.55 8.46 7.69 1i00A1 ARG 185 HA -0.03 0.09 0.48 -0.75 4.34 4.13 1i00A1 ARG 185 HB2 -0.06 -0.07 0.11 -0.04 1.90 1.83 1i00A1 ARG 185 HB3 -0.05 0.07 -0.05 -0.04 1.80 1.73 1i00A1 ARG 185 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 1i00A1 ARG 185 HG3 0.02 -0.04 0.04 -0.04 1.67 1.64 1i00A1 ARG 185 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1i00A1 ARG 185 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1i00A1 ASP 186 H -0.16 0.08 -0.03 -0.55 8.40 7.74 1i00A1 ASP 186 HA -0.13 0.07 0.49 -0.75 4.63 4.30 1i00A1 ASP 186 HB2 -0.23 0.04 0.15 -0.04 2.71 2.63 1i00A1 ASP 186 HB3 -0.25 0.04 0.14 -0.04 2.70 2.59 1i00A1 LEU 187 H -0.21 0.25 -0.50 -0.55 8.37 7.37 1i00A1 LEU 187 HA -0.30 -0.04 0.32 -0.75 4.35 3.57 1i00A1 LEU 187 HB2 -0.24 0.13 0.12 -0.04 1.64 1.61 1i00A1 LEU 187 HB3 -0.13 0.05 0.02 -0.04 1.64 1.54 1i00A1 LEU 187 HG -0.31 -0.01 -0.01 -0.04 1.64 1.26 1i00A1 LEU 187 HD13 -1.18 -0.03 -0.07 -0.04 0.93 -0.39 1i00A1 LEU 187 HD23 -0.13 -0.03 -0.01 -0.04 0.89 0.69 1i00A1 PRO 188 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1i00A1 PRO 188 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 1i00A1 PRO 188 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 1i00A1 PRO 188 HG2 -0.02 0.02 0.02 -0.04 2.03 2.02 1i00A1 PRO 188 HG3 -0.01 -0.02 0.10 -0.04 2.03 2.05 1i00A1 PRO 188 HD2 -0.09 0.20 -0.29 -0.04 3.68 3.46 1i00A1 PRO 188 HD3 -0.05 0.06 0.12 -0.04 3.65 3.74 1i00A1 LEU 189 H -0.08 0.40 -0.43 -0.55 8.37 7.72 1i00A1 LEU 189 HA 0.17 0.13 0.68 -0.75 4.35 4.58 1i00A1 LEU 189 HB2 -0.24 0.08 0.09 -0.04 1.64 1.53 1i00A1 LEU 189 HB3 -0.23 -0.10 0.10 -0.04 1.64 1.37 1i00A1 LEU 189 HG -0.04 0.04 0.00 -0.04 1.64 1.60 1i00A1 LEU 189 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.85 1i00A1 LEU 189 HD23 0.13 0.01 -0.11 -0.04 0.89 0.87 1i00A1 MET 190 H -0.13 0.39 -0.09 -0.55 8.47 8.10 1i00A1 MET 190 HA -0.23 0.07 0.47 -0.75 4.52 4.07 1i00A1 MET 190 HB2 -0.11 0.05 0.01 -0.04 2.15 2.06 1i00A1 MET 190 HB3 -0.09 0.13 -0.02 -0.04 2.03 2.01 1i00A1 MET 190 HG2 -0.27 -0.03 -0.33 -0.04 2.63 1.96 1i00A1 MET 190 HG3 -0.24 0.24 -0.06 -0.04 2.56 2.46 1i00A1 MET 190 HE3 -0.31 0.03 -0.04 -0.04 2.10 1.74 1i00A1 ALA 191 H -0.02 0.57 0.27 -0.55 8.40 8.67 1i00A1 ALA 191 HA 0.24 0.11 0.52 -0.75 4.34 4.46 1i00A1 ALA 191 HB3 0.26 0.00 0.24 -0.04 1.41 1.86 1i00A1 LEU 192 H 0.09 0.19 -1.38 -0.55 8.37 6.73 1i00A1 LEU 192 HA 0.13 0.04 0.23 -0.75 4.35 3.99 1i00A1 LEU 192 HB2 0.07 0.14 0.45 -0.04 1.64 2.26 1i00A1 LEU 192 HB3 0.18 -0.12 -0.25 -0.04 1.64 1.41 1i00A1 LEU 192 HG 0.06 0.08 -0.38 -0.04 1.64 1.36 1i00A1 LEU 192 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1i00A1 LEU 192 HD23 -0.28 -0.05 -0.02 -0.04 0.89 0.49 1i00A1 PRO 193 HA -0.16 0.15 0.56 -0.51 4.44 4.48 1i00A1 PRO 193 HB2 0.21 -0.05 -0.03 -0.04 2.28 2.37 1i00A1 PRO 193 HB3 0.03 0.04 0.06 -0.04 2.02 2.10 1i00A1 PRO 193 HG2 0.11 0.01 0.03 -0.04 2.03 2.13 1i00A1 PRO 193 HG3 0.01 0.13 -0.01 -0.04 2.03 2.13 1i00A1 PRO 193 HD2 0.09 0.03 0.15 -0.04 3.68 3.91 1i00A1 PRO 193 HD3 0.08 0.17 0.09 -0.04 3.65 3.95 1i00A1 PRO 194 HA -0.03 0.03 0.49 -0.51 4.44 4.42 1i00A1 PRO 194 HB2 0.17 -0.02 -0.32 -0.04 2.28 2.07 1i00A1 PRO 194 HB3 -0.58 0.01 0.01 -0.04 2.02 1.42 1i00A1 PRO 194 HG2 0.45 -0.06 -0.05 -0.04 2.03 2.33 1i00A1 PRO 194 HG3 -0.08 0.28 -0.12 -0.04 2.03 2.07 1i00A1 PRO 194 HD2 -0.52 0.07 0.20 -0.04 3.68 3.39 1i00A1 PRO 194 HD3 -0.28 0.24 0.17 -0.04 3.65 3.74 1i00A1 CYS 195 H 0.24 0.12 0.16 -0.55 8.50 8.46 1i00A1 CYS 195 HA 0.12 0.12 0.69 -0.75 4.58 4.75 1i00A1 CYS 195 HB2 -0.42 -0.03 0.13 -0.04 2.97 2.61 1i00A1 CYS 195 HB3 -0.13 0.07 0.13 -0.04 2.97 3.00 1i00A1 HIS 196 H 0.23 0.05 -0.04 -0.55 8.41 8.12 1i00A1 HIS 196 HA 0.27 0.20 0.64 -0.75 4.63 4.99 1i00A1 HIS 196 HB2 0.66 -0.00 0.15 -0.04 3.26 4.04 1i00A1 HIS 196 HB3 0.45 0.08 0.02 -0.04 3.20 3.71 1i00A1 HIS 196 HD2 0.24 0.08 -0.17 -0.04 6.97 7.08 1i00A1 HIS 196 HE1 0.28 0.02 -0.02 -0.04 7.75 7.98 1i00A1 ALA 197 H 0.31 0.43 -0.05 -0.55 8.40 8.54 1i00A1 ALA 197 HA 0.52 0.01 0.33 -0.75 4.34 4.44 1i00A1 ALA 197 HB3 0.24 0.05 0.07 -0.04 1.41 1.72 1i00A1 LEU 198 H 0.27 0.32 0.05 -0.55 8.37 8.46 1i00A1 LEU 198 HA 0.19 0.22 0.89 -0.75 4.35 4.90 1i00A1 LEU 198 HB2 0.12 0.07 -0.23 -0.04 1.64 1.56 1i00A1 LEU 198 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.61 1i00A1 LEU 198 HG 0.03 0.06 -0.07 -0.04 1.64 1.62 1i00A1 LEU 198 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1i00A1 LEU 198 HD23 0.01 -0.00 -0.38 -0.04 0.89 0.48 1i00A1 CYS 199 H 0.03 0.66 0.39 -0.55 8.50 9.04 1i00A1 CYS 199 HA -0.09 0.26 1.05 -0.75 4.58 5.05 1i00A1 CYS 199 HB2 -0.23 0.05 0.06 -0.04 2.97 2.81 1i00A1 CYS 199 HB3 -0.08 -0.09 -0.11 -0.04 2.97 2.65 1i00A1 GLN 200 H -0.21 0.65 0.43 -0.55 8.47 8.79 1i00A1 GLN 200 HA -0.10 0.27 1.22 -0.75 4.36 5.00 1i00A1 GLN 200 HB2 -0.04 -0.06 -0.13 -0.04 2.15 1.87 1i00A1 GLN 200 HB3 -0.07 -0.09 0.06 -0.04 2.02 1.87 1i00A1 GLN 200 HG2 0.03 0.15 -0.22 -0.04 2.40 2.33 1i00A1 GLN 200 HG3 0.02 0.10 -0.06 -0.04 2.39 2.42 1i00A1 GLN 200 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1i00A1 GLN 200 HE22 0.06 0.08 -0.06 -0.04 7.69 7.73 1i00A1 PHE 201 H 0.13 0.74 0.35 -0.55 8.34 9.01 1i00A1 PHE 201 HA 0.09 0.27 1.16 -0.75 4.62 5.39 1i00A1 PHE 201 HB2 0.02 -0.02 0.07 -0.04 3.15 3.18 1i00A1 PHE 201 HB3 0.05 0.04 0.06 -0.04 3.06 3.17 1i00A1 PHE 201 HD2 0.03 0.12 -0.11 -0.04 7.28 7.27 1i00A1 PHE 201 HE2 -0.01 -0.03 -0.17 -0.04 7.38 7.13 1i00A1 PHE 201 HZ 0.01 -0.06 -0.17 -0.04 7.32 7.06 1i00A1 TYR 202 H 0.34 0.63 0.35 -0.55 8.29 9.05 1i00A1 TYR 202 HA 0.07 0.22 0.79 -0.75 4.56 4.88 1i00A1 TYR 202 HB2 0.03 0.08 -0.20 -0.04 3.06 2.93 1i00A1 TYR 202 HB3 0.04 -0.11 -0.08 -0.04 2.98 2.79 1i00A1 TYR 202 HD2 0.02 -0.02 -0.15 -0.04 7.15 6.96 1i00A1 TYR 202 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 1i00A1 VAL 203 H -0.32 0.39 0.23 -0.55 8.24 7.99 1i00A1 VAL 203 HA -0.04 0.45 1.23 -0.75 4.13 5.02 1i00A1 VAL 203 HB -0.11 0.15 0.10 -0.04 2.12 2.22 1i00A1 VAL 203 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 1i00A1 VAL 203 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.73 1i00A1 VAL 204 H -0.06 0.59 0.24 -0.55 8.24 8.45 1i00A1 VAL 204 HA -0.13 0.06 0.51 -0.75 4.13 3.81 1i00A1 VAL 204 HB -0.37 0.10 -0.20 -0.04 2.12 1.60 1i00A1 VAL 204 HG13 0.14 0.01 -0.13 -0.04 0.97 0.95 1i00A1 VAL 204 HG23 -0.03 -0.00 0.06 -0.04 0.95 0.93 1i00A1 ASN 205 H -0.03 0.18 0.13 -0.55 8.53 8.26 1i00A1 ASN 205 HA -0.01 0.05 0.34 -0.75 4.76 4.38 1i00A1 ASN 205 HB2 0.02 0.15 -0.06 -0.04 2.88 2.95 1i00A1 ASN 205 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 1i00A1 ASN 205 HD21 0.02 0.00 -0.05 -0.04 7.03 6.97 1i00A1 ASN 205 HD22 0.03 0.05 -0.12 -0.04 7.74 7.66 1i00A1 SER 206 H -0.03 0.04 -0.23 -0.55 8.46 7.70 1i00A1 SER 206 HA -0.02 0.05 0.22 -0.75 4.49 3.99 1i00A1 SER 206 HB2 -0.01 0.17 -0.18 -0.04 3.95 3.89 1i00A1 SER 206 HB3 -0.01 0.02 0.25 -0.04 3.93 4.14 1i00A1 GLU 207 H 0.00 0.43 -0.54 -0.55 8.60 7.95 1i00A1 GLU 207 HA 0.02 0.38 1.06 -0.75 4.29 4.98 1i00A1 GLU 207 HB2 0.06 0.11 0.14 -0.04 2.09 2.35 1i00A1 GLU 207 HB3 0.06 -0.12 -0.10 -0.04 1.99 1.79 1i00A1 GLU 207 HG2 0.02 0.05 -0.12 -0.04 2.34 2.25 1i00A1 GLU 207 HG3 0.03 0.10 -0.05 -0.04 2.34 2.37 1i00A1 LEU 208 H 0.03 0.77 0.23 -0.55 8.37 8.85 1i00A1 LEU 208 HA 0.10 0.31 1.10 -0.75 4.35 5.11 1i00A1 LEU 208 HB2 0.03 0.01 -0.08 -0.04 1.64 1.55 1i00A1 LEU 208 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 1i00A1 LEU 208 HG 0.21 -0.01 -0.35 -0.04 1.64 1.45 1i00A1 LEU 208 HD13 0.13 0.05 -0.03 -0.04 0.93 1.04 1i00A1 LEU 208 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 1i00A1 SER 209 H 0.25 0.93 0.50 -0.55 8.46 9.59 1i00A1 SER 209 HA 0.17 0.20 1.10 -0.75 4.49 5.21 1i00A1 SER 209 HB2 0.25 0.05 0.10 -0.04 3.95 4.31 1i00A1 SER 209 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 1i00A1 CYS 210 H 0.16 0.63 0.48 -0.55 8.50 9.22 1i00A1 CYS 210 HA -0.14 0.38 1.01 -0.75 4.58 5.06 1i00A1 CYS 210 HB2 0.19 0.04 -0.11 -0.04 2.97 3.04 1i00A1 CYS 210 HB3 0.27 -0.01 0.07 -0.04 2.97 3.25 1i00A1 GLN 211 H -0.19 0.69 0.42 -0.55 8.47 8.84 1i00A1 GLN 211 HA -0.16 0.33 1.13 -0.75 4.36 4.91 1i00A1 GLN 211 HB2 -0.12 -0.03 -0.01 -0.04 2.15 1.95 1i00A1 GLN 211 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 1i00A1 GLN 211 HG2 -0.06 -0.06 -0.37 -0.04 2.40 1.87 1i00A1 GLN 211 HG3 -0.12 0.08 -0.11 -0.04 2.39 2.20 1i00A1 GLN 211 HE21 -0.08 0.00 -0.10 -0.04 6.97 6.75 1i00A1 GLN 211 HE22 -0.08 0.01 -0.10 -0.04 7.69 7.48 1i00A1 LEU 212 H -0.13 0.60 0.37 -0.55 8.37 8.67 1i00A1 LEU 212 HA -0.10 0.22 1.17 -0.75 4.35 4.88 1i00A1 LEU 212 HB2 -0.29 0.00 -0.01 -0.04 1.64 1.30 1i00A1 LEU 212 HB3 0.20 -0.01 0.16 -0.04 1.64 1.95 1i00A1 LEU 212 HG 0.10 -0.04 -0.46 -0.04 1.64 1.20 1i00A1 LEU 212 HD13 -0.25 0.03 -0.05 -0.04 0.93 0.62 1i00A1 LEU 212 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 1i00A1 TYR 213 H 0.09 0.86 0.34 -0.55 8.29 9.04 1i00A1 TYR 213 HA -0.06 0.20 0.95 -0.75 4.56 4.90 1i00A1 TYR 213 HB2 -0.05 0.03 -0.02 -0.04 3.06 2.98 1i00A1 TYR 213 HB3 -0.01 -0.10 0.22 -0.04 2.98 3.05 1i00A1 TYR 213 HD2 -0.08 -0.06 -0.13 -0.04 7.15 6.85 1i00A1 TYR 213 HE2 -0.12 -0.01 -0.13 -0.04 6.85 6.55 1i00A1 GLN 214 H -0.37 0.85 0.17 -0.55 8.47 8.57 1i00A1 GLN 214 HA 0.07 0.30 0.95 -0.75 4.36 4.92 1i00A1 GLN 214 HB2 0.26 -0.01 -0.05 -0.04 2.15 2.31 1i00A1 GLN 214 HB3 -0.04 -0.03 0.08 -0.04 2.02 1.98 1i00A1 GLN 214 HG2 0.09 0.07 -0.28 -0.04 2.40 2.24 1i00A1 GLN 214 HG3 0.13 -0.02 -0.15 -0.04 2.39 2.31 1i00A1 GLN 214 HE21 0.32 -0.13 -0.14 -0.04 6.97 6.99 1i00A1 GLN 214 HE22 0.19 0.25 0.11 -0.04 7.69 8.21 1i00A1 ARG 215 H 0.04 0.51 0.32 -0.55 8.46 8.77 1i00A1 ARG 215 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1i00A1 ARG 215 HB2 0.04 -0.00 0.09 -0.04 1.90 1.99 1i00A1 ARG 215 HB3 0.04 0.02 0.15 -0.04 1.80 1.97 1i00A1 ARG 215 HG2 0.12 0.07 0.33 -0.04 1.67 2.15 1i00A1 ARG 215 HG3 0.10 -0.05 0.03 -0.04 1.67 1.72 1i00A1 ARG 215 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 1i00A1 ARG 215 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 1i00A1 SER 216 H 0.06 0.21 -0.03 -0.55 8.46 8.14 1i00A1 SER 216 HA 0.16 0.20 0.92 -0.75 4.49 5.02 1i00A1 SER 216 HB2 0.13 0.05 -0.13 -0.04 3.95 3.96 1i00A1 SER 216 HB3 0.14 -0.04 0.06 -0.04 3.93 4.06 1i00A1 GLY 217 H 0.13 0.83 0.22 -0.55 8.43 9.06 1i00A1 GLY 217 HA2 0.09 0.12 0.98 -0.51 4.01 4.69 1i00A1 GLY 217 HA3 0.04 0.04 0.21 -0.51 4.01 3.78 1i00A1 ASP 218 H 0.04 0.15 0.08 -0.55 8.40 8.13 1i00A1 ASP 218 HA -0.34 0.27 0.68 -0.75 4.63 4.49 1i00A1 ASP 218 HB2 0.21 0.13 0.15 -0.04 2.71 3.15 1i00A1 ASP 218 HB3 0.08 -0.26 0.34 -0.04 2.70 2.80 1i00A1 MET 219 H -0.14 0.78 0.33 -0.55 8.47 8.88 1i00A1 MET 219 HA 0.15 -0.02 0.22 -0.75 4.52 4.12 1i00A1 MET 219 HB2 0.01 -0.01 -0.03 -0.04 2.15 2.08 1i00A1 MET 219 HB3 0.02 0.05 -0.08 -0.04 2.03 1.98 1i00A1 MET 219 HG2 -0.06 0.06 0.04 -0.04 2.63 2.62 1i00A1 MET 219 HG3 -0.02 0.07 -0.20 -0.04 2.56 2.37 1i00A1 MET 219 HE3 -0.04 0.02 -0.18 -0.04 2.10 1.86 1i00A1 GLY 220 H 0.02 -0.01 -0.31 -0.55 8.43 7.59 1i00A1 GLY 220 HA2 0.04 0.19 0.43 -0.51 4.01 4.16 1i00A1 GLY 220 HA3 -0.17 -0.04 0.27 -0.51 4.01 3.55 1i00A1 LEU 221 H 0.03 0.18 -0.20 -0.55 8.37 7.83 1i00A1 LEU 221 HA 0.03 0.29 0.94 -0.75 4.35 4.86 1i00A1 LEU 221 HB2 -0.06 0.05 -0.14 -0.04 1.64 1.45 1i00A1 LEU 221 HB3 -0.02 -0.18 0.17 -0.04 1.64 1.57 1i00A1 LEU 221 HG -0.06 -0.02 -0.16 -0.04 1.64 1.37 1i00A1 LEU 221 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1i00A1 LEU 221 HD23 -0.07 -0.00 -0.00 -0.04 0.89 0.77 1i00A1 GLY 222 H 0.04 0.06 0.19 -0.55 8.43 8.17 1i00A1 GLY 222 HA2 0.05 0.05 0.36 -0.51 4.01 3.97 1i00A1 GLY 222 HA3 0.10 -0.00 0.38 -0.51 4.01 3.98 1i00A1 VAL 223 H 0.13 0.39 -0.24 -0.55 8.24 7.98 1i00A1 VAL 223 HA 0.21 -0.02 0.23 -0.75 4.13 3.80 1i00A1 VAL 223 HB 0.24 0.19 -0.06 -0.04 2.12 2.46 1i00A1 VAL 223 HG13 0.32 0.01 -0.26 -0.04 0.97 1.00 1i00A1 VAL 223 HG23 0.21 -0.03 -0.34 -0.04 0.95 0.74 1i00A1 PRO 224 HA -0.20 0.03 0.39 -0.51 4.44 4.14 1i00A1 PRO 224 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1i00A1 PRO 224 HB3 -0.16 -0.00 0.03 -0.04 2.02 1.85 1i00A1 PRO 224 HG2 0.03 0.15 -0.08 -0.04 2.03 2.09 1i00A1 PRO 224 HG3 -0.37 0.00 -0.01 -0.04 2.03 1.62 1i00A1 PRO 224 HD2 0.10 0.48 -0.31 -0.04 3.68 3.91 1i00A1 PRO 224 HD3 0.16 0.11 -0.09 -0.04 3.65 3.79 1i00A1 PHE 225 H 0.21 0.38 -0.34 -0.55 8.34 8.04 1i00A1 PHE 225 HA -0.01 -0.01 0.39 -0.75 4.62 4.23 1i00A1 PHE 225 HB2 0.04 0.03 0.06 -0.04 3.15 3.25 1i00A1 PHE 225 HB3 0.05 0.16 0.17 -0.04 3.06 3.39 1i00A1 PHE 225 HD2 0.05 -0.02 -0.14 -0.04 7.28 7.13 1i00A1 PHE 225 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 1i00A1 PHE 225 HZ -0.17 0.09 -0.53 -0.04 7.32 6.67 1i00A1 ASN 226 H 0.25 0.84 0.07 -0.55 8.53 9.15 1i00A1 ASN 226 HA 0.11 -0.04 0.34 -0.75 4.76 4.41 1i00A1 ASN 226 HB2 0.13 0.10 0.08 -0.04 2.88 3.15 1i00A1 ASN 226 HB3 0.15 -0.06 -0.05 -0.04 2.79 2.79 1i00A1 ASN 226 HD21 0.60 -0.05 -0.02 -0.04 7.03 7.51 1i00A1 ASN 226 HD22 0.19 -0.02 -0.02 -0.04 7.74 7.85 1i00A1 ILE 227 H -0.12 0.72 -0.15 -0.55 8.25 8.15 1i00A1 ILE 227 HA -0.23 -0.02 0.31 -0.75 4.18 3.48 1i00A1 ILE 227 HB -0.32 0.13 0.17 -0.04 1.89 1.84 1i00A1 ILE 227 HG12 -0.23 -0.05 -0.04 -0.04 1.49 1.13 1i00A1 ILE 227 HG13 -0.27 0.16 -0.04 -0.04 1.21 1.02 1i00A1 ILE 227 HG23 -0.57 0.01 -0.13 -0.04 0.93 0.19 1i00A1 ILE 227 HD13 -0.39 -0.02 -0.09 -0.04 0.88 0.34 1i00A1 ALA 228 H -0.24 0.52 -0.09 -0.55 8.40 8.05 1i00A1 ALA 228 HA -0.38 0.05 0.29 -0.75 4.34 3.55 1i00A1 ALA 228 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1i00A1 SER 229 H -0.26 0.70 -0.15 -0.55 8.46 8.20 1i00A1 SER 229 HA -0.29 -0.02 0.34 -0.75 4.49 3.77 1i00A1 SER 229 HB2 -0.27 0.01 0.04 -0.04 3.95 3.68 1i00A1 SER 229 HB3 -0.13 0.11 0.17 -0.04 3.93 4.04 1i00A1 TYR 230 H -0.17 0.70 -0.01 -0.55 8.29 8.26 1i00A1 TYR 230 HA -0.06 -0.02 0.51 -0.75 4.56 4.24 1i00A1 TYR 230 HB2 -0.72 0.13 0.05 -0.04 3.06 2.47 1i00A1 TYR 230 HB3 -0.22 -0.02 -0.04 -0.04 2.98 2.66 1i00A1 TYR 230 HD2 -0.05 0.11 -0.03 -0.04 7.15 7.15 1i00A1 TYR 230 HE2 -0.15 -0.02 -0.08 -0.04 6.85 6.56 1i00A1 ALA 231 H -0.47 0.57 -0.28 -0.55 8.40 7.67 1i00A1 ALA 231 HA -0.17 0.03 0.45 -0.75 4.34 3.90 1i00A1 ALA 231 HB3 -0.72 0.04 0.05 -0.04 1.41 0.74 1i00A1 LEU 232 H 0.06 0.60 -0.21 -0.55 8.37 8.28 1i00A1 LEU 232 HA 0.28 0.01 0.32 -0.75 4.35 4.20 1i00A1 LEU 232 HB2 0.15 0.02 0.03 -0.04 1.64 1.80 1i00A1 LEU 232 HB3 -0.12 0.22 0.15 -0.04 1.64 1.85 1i00A1 LEU 232 HG -0.38 -0.02 -0.26 -0.04 1.64 0.94 1i00A1 LEU 232 HD13 -0.57 -0.02 -0.05 -0.04 0.93 0.25 1i00A1 LEU 232 HD23 -0.69 -0.01 -0.11 -0.04 0.89 0.04 1i00A1 LEU 233 H -0.03 0.46 -0.09 -0.55 8.37 8.16 1i00A1 LEU 233 HA 0.04 -0.00 0.33 -0.75 4.35 3.96 1i00A1 LEU 233 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 1i00A1 LEU 233 HB3 0.10 0.10 0.11 -0.04 1.64 1.92 1i00A1 LEU 233 HG 0.26 0.03 -0.28 -0.04 1.64 1.61 1i00A1 LEU 233 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1i00A1 LEU 233 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1i00A1 THR 234 H 0.18 0.53 -0.38 -0.55 8.28 8.06 1i00A1 THR 234 HA 0.23 -0.03 0.27 -0.75 4.39 4.11 1i00A1 THR 234 HB 0.20 0.16 0.12 -0.04 4.32 4.76 1i00A1 THR 234 HG23 0.18 -0.03 -0.16 -0.04 1.22 1.17 1i00A1 TYR 235 H 0.37 0.62 -0.11 -0.55 8.29 8.62 1i00A1 TYR 235 HA 0.13 0.01 0.36 -0.75 4.56 4.31 1i00A1 TYR 235 HB2 0.15 0.07 0.16 -0.04 3.06 3.40 1i00A1 TYR 235 HB3 0.11 -0.04 -0.07 -0.04 2.98 2.94 1i00A1 TYR 235 HD2 0.16 0.10 0.02 -0.04 7.15 7.39 1i00A1 TYR 235 HE2 0.09 0.03 0.09 -0.04 6.85 7.02 1i00A1 MET 236 H 0.15 0.64 -0.25 -0.55 8.47 8.46 1i00A1 MET 236 HA 0.15 -0.00 0.37 -0.75 4.52 4.28 1i00A1 MET 236 HB2 0.10 0.15 0.16 -0.04 2.15 2.52 1i00A1 MET 236 HB3 0.31 -0.09 -0.05 -0.04 2.03 2.17 1i00A1 MET 236 HG2 -0.47 -0.06 -0.05 -0.04 2.63 2.00 1i00A1 MET 236 HG3 -0.17 0.14 -0.03 -0.04 2.56 2.46 1i00A1 MET 236 HE3 0.18 -0.02 -0.08 -0.04 2.10 2.15 1i00A1 ILE 237 H 0.08 0.72 0.01 -0.55 8.25 8.51 1i00A1 ILE 237 HA 0.05 -0.05 0.35 -0.75 4.18 3.79 1i00A1 ILE 237 HB -0.16 0.09 0.04 -0.04 1.89 1.82 1i00A1 ILE 237 HG12 -0.11 -0.08 -0.02 -0.04 1.49 1.23 1i00A1 ILE 237 HG13 -0.05 0.11 0.03 -0.04 1.21 1.26 1i00A1 ILE 237 HG23 -0.26 -0.02 -0.17 -0.04 0.93 0.45 1i00A1 ILE 237 HD13 -0.58 -0.02 -0.12 -0.04 0.88 0.12 1i00A1 ALA 238 H 0.06 0.77 -0.24 -0.55 8.40 8.45 1i00A1 ALA 238 HA 0.00 -0.06 0.29 -0.75 4.34 3.82 1i00A1 ALA 238 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.33 1i00A1 HIS 239 H 0.23 0.66 -0.05 -0.55 8.41 8.71 1i00A1 HIS 239 HA 0.06 0.04 0.40 -0.75 4.63 4.38 1i00A1 HIS 239 HB2 0.16 0.07 0.17 -0.04 3.26 3.62 1i00A1 HIS 239 HB3 0.31 0.08 0.16 -0.04 3.20 3.72 1i00A1 HIS 239 HD2 0.14 0.04 -0.32 -0.04 6.97 6.79 1i00A1 HIS 239 HE1 0.05 0.02 -0.20 -0.04 7.75 7.58 1i00A1 ILE 240 H 0.23 0.45 -0.29 -0.55 8.25 8.08 1i00A1 ILE 240 HA 0.10 0.13 0.54 -0.75 4.18 4.20 1i00A1 ILE 240 HB 0.09 0.06 0.06 -0.04 1.89 2.05 1i00A1 ILE 240 HG12 -0.07 0.07 -0.26 -0.04 1.49 1.19 1i00A1 ILE 240 HG13 0.27 0.12 -0.08 -0.04 1.21 1.48 1i00A1 ILE 240 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1i00A1 ILE 240 HD13 -0.01 -0.08 -0.27 -0.04 0.88 0.48 1i00A1 THR 241 H 0.03 0.44 -0.25 -0.55 8.28 7.95 1i00A1 THR 241 HA -0.02 0.14 0.86 -0.75 4.39 4.62 1i00A1 THR 241 HB -0.03 -0.05 0.08 -0.04 4.32 4.28 1i00A1 THR 241 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 1i00A1 GLY 242 H -0.04 0.24 -0.36 -0.55 8.43 7.73 1i00A1 GLY 242 HA2 -0.08 0.01 0.30 -0.51 4.01 3.73 1i00A1 GLY 242 HA3 -0.05 -0.03 0.38 -0.51 4.01 3.80 1i00A1 LEU 243 H -0.02 0.39 -0.17 -0.55 8.37 8.03 1i00A1 LEU 243 HA -0.02 0.18 0.86 -0.75 4.35 4.62 1i00A1 LEU 243 HB2 -0.01 -0.09 -0.07 -0.04 1.64 1.43 1i00A1 LEU 243 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 1i00A1 LEU 243 HG -0.02 0.17 -0.25 -0.04 1.64 1.50 1i00A1 LEU 243 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1i00A1 LEU 243 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.68 1i00A1 LYS 244 H -0.01 0.81 0.41 -0.55 8.42 9.07 1i00A1 LYS 244 HA -0.05 0.18 0.88 -0.75 4.32 4.59 1i00A1 LYS 244 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1i00A1 LYS 244 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1i00A1 LYS 244 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 1i00A1 LYS 244 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.37 1i00A1 LYS 244 HD2 -0.02 0.12 -0.05 -0.04 1.69 1.70 1i00A1 LYS 244 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1i00A1 LYS 244 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1i00A1 LYS 244 HE3 -0.00 0.03 0.07 -0.04 2.99 3.05 1i00A1 PRO 245 HA -0.06 0.12 0.51 -0.51 4.44 4.51 1i00A1 PRO 245 HB2 -0.30 0.14 0.08 -0.04 2.28 2.16 1i00A1 PRO 245 HB3 -0.36 -0.01 0.03 -0.04 2.02 1.64 1i00A1 PRO 245 HG2 -1.18 0.03 0.13 -0.04 2.03 0.97 1i00A1 PRO 245 HG3 -0.45 0.04 0.05 -0.04 2.03 1.63 1i00A1 PRO 245 HD2 -0.16 0.05 0.26 -0.04 3.68 3.78 1i00A1 PRO 245 HD3 -0.14 0.25 0.27 -0.04 3.65 3.99 1i00A1 GLY 246 H 0.06 0.90 0.17 -0.55 8.43 9.02 1i00A1 GLY 246 HA2 0.05 0.14 0.66 -0.51 4.01 4.34 1i00A1 GLY 246 HA3 0.09 -0.05 0.17 -0.51 4.01 3.71 1i00A1 ASP 247 H 0.10 0.14 0.17 -0.55 8.40 8.26 1i00A1 ASP 247 HA 0.11 0.28 1.03 -0.75 4.63 5.30 1i00A1 ASP 247 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 1i00A1 ASP 247 HB3 0.02 -0.04 -0.12 -0.04 2.70 2.52 1i00A1 PHE 248 H 0.21 0.56 0.24 -0.55 8.34 8.80 1i00A1 PHE 248 HA 0.05 0.30 1.07 -0.75 4.62 5.29 1i00A1 PHE 248 HB2 0.04 0.03 -0.00 -0.04 3.15 3.18 1i00A1 PHE 248 HB3 0.08 0.02 0.20 -0.04 3.06 3.31 1i00A1 PHE 248 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1i00A1 PHE 248 HE2 -0.20 -0.09 -0.11 -0.04 7.38 6.94 1i00A1 PHE 248 HZ -0.13 -0.08 -0.13 -0.04 7.32 6.94 1i00A1 ILE 249 H -0.18 0.70 0.37 -0.55 8.25 8.59 1i00A1 ILE 249 HA -0.25 0.15 0.92 -0.75 4.18 4.26 1i00A1 ILE 249 HB -0.18 -0.04 0.16 -0.04 1.89 1.80 1i00A1 ILE 249 HG12 -0.14 0.02 -0.08 -0.04 1.49 1.25 1i00A1 ILE 249 HG13 -0.13 -0.03 -0.08 -0.04 1.21 0.93 1i00A1 ILE 249 HG23 -0.16 -0.01 -0.19 -0.04 0.93 0.54 1i00A1 ILE 249 HD13 -0.09 -0.03 -0.22 -0.04 0.88 0.50 1i00A1 HIS 250 H -0.20 0.81 0.41 -0.55 8.41 8.88 1i00A1 HIS 250 HA -0.42 0.09 0.99 -0.75 4.63 4.54 1i00A1 HIS 250 HB2 -0.23 0.04 -0.04 -0.04 3.26 2.99 1i00A1 HIS 250 HB3 0.07 -0.04 0.15 -0.04 3.20 3.34 1i00A1 HIS 250 HD2 0.04 0.03 0.04 -0.04 6.97 7.03 1i00A1 HIS 250 HE1 0.14 -0.10 -0.17 -0.04 7.75 7.58 1i00A1 THR 251 H -0.19 0.60 0.33 -0.55 8.28 8.47 1i00A1 THR 251 HA -0.28 0.37 1.22 -0.75 4.39 4.95 1i00A1 THR 251 HB -0.13 0.09 0.17 -0.04 4.32 4.41 1i00A1 THR 251 HG23 -0.17 -0.00 -0.11 -0.04 1.22 0.90 1i00A1 LEU 252 H -0.33 0.66 0.30 -0.55 8.37 8.46 1i00A1 LEU 252 HA -0.38 0.27 0.98 -0.75 4.35 4.46 1i00A1 LEU 252 HB2 -0.23 -0.03 -0.02 -0.04 1.64 1.32 1i00A1 LEU 252 HB3 -0.15 0.01 -0.30 -0.04 1.64 1.16 1i00A1 LEU 252 HG -0.66 -0.01 -0.43 -0.04 1.64 0.50 1i00A1 LEU 252 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1i00A1 LEU 252 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 1i00A1 GLY 253 H -0.25 0.60 0.07 -0.55 8.43 8.31 1i00A1 GLY 253 HA2 -0.39 0.08 0.80 -0.51 4.01 3.99 1i00A1 GLY 253 HA3 0.03 0.11 0.50 -0.51 4.01 4.15 1i00A1 ASP 254 H 0.17 0.81 0.35 -0.55 8.40 9.18 1i00A1 ASP 254 HA 0.30 0.20 0.68 -0.75 4.63 5.06 1i00A1 ASP 254 HB2 0.16 0.04 0.14 -0.04 2.71 3.00 1i00A1 ASP 254 HB3 0.19 -0.14 0.30 -0.04 2.70 3.01 1i00A1 ALA 255 H 0.09 0.74 0.31 -0.55 8.40 8.99 1i00A1 ALA 255 HA -0.02 0.00 0.72 -0.75 4.34 4.29 1i00A1 ALA 255 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.34 1i00A1 HIS 256 H -0.34 0.54 0.40 -0.55 8.41 8.47 1i00A1 HIS 256 HA -0.00 0.38 1.01 -0.75 4.63 5.27 1i00A1 HIS 256 HB2 -0.14 -0.03 -0.12 -0.04 3.26 2.94 1i00A1 HIS 256 HB3 -0.04 0.05 -0.32 -0.04 3.20 2.84 1i00A1 HIS 256 HD2 -0.35 -0.10 -0.28 -0.04 6.97 6.20 1i00A1 HIS 256 HE1 0.08 -0.10 -0.20 -0.04 7.75 7.48 1i00A1 ILE 257 H 0.07 0.61 0.30 -0.55 8.25 8.69 1i00A1 ILE 257 HA 0.12 -0.03 0.88 -0.75 4.18 4.39 1i00A1 ILE 257 HB 0.07 0.04 0.09 -0.04 1.89 2.05 1i00A1 ILE 257 HG12 0.03 -0.06 -0.15 -0.04 1.49 1.26 1i00A1 ILE 257 HG13 0.03 -0.02 -0.24 -0.04 1.21 0.93 1i00A1 ILE 257 HG23 0.13 0.04 -0.18 -0.04 0.93 0.88 1i00A1 ILE 257 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1i00A1 TYR 258 H 0.51 0.07 0.13 -0.55 8.29 8.45 1i00A1 TYR 258 HA 0.13 0.20 0.70 -0.75 4.56 4.83 1i00A1 TYR 258 HB2 0.39 -0.03 0.15 -0.04 3.06 3.52 1i00A1 TYR 258 HB3 0.07 -0.02 0.08 -0.04 2.98 3.07 1i00A1 TYR 258 HD2 0.15 -0.03 0.01 -0.04 7.15 7.24 1i00A1 TYR 258 HE2 0.17 -0.03 -0.05 -0.04 6.85 6.90 1i00A1 LEU 259 H 0.10 0.48 0.22 -0.55 8.37 8.63 1i00A1 LEU 259 HA 0.06 0.11 0.34 -0.75 4.35 4.10 1i00A1 LEU 259 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1i00A1 LEU 259 HB3 0.03 0.06 0.01 -0.04 1.64 1.69 1i00A1 LEU 259 HG 0.03 0.10 -0.56 -0.04 1.64 1.17 1i00A1 LEU 259 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1i00A1 LEU 259 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1i00A1 ASN 260 H 0.02 0.08 -0.24 -0.55 8.53 7.84 1i00A1 ASN 260 HA -0.03 0.13 0.46 -0.75 4.76 4.56 1i00A1 ASN 260 HB2 -0.13 0.06 0.13 -0.04 2.88 2.90 1i00A1 ASN 260 HB3 -0.07 -0.01 0.09 -0.04 2.79 2.76 1i00A1 ASN 260 HD21 -0.18 -0.01 -0.02 -0.04 7.03 6.78 1i00A1 ASN 260 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.66 1i00A1 HIS 261 H 0.08 0.68 -0.34 -0.55 8.41 8.29 1i00A1 HIS 261 HA 0.05 0.20 0.89 -0.75 4.63 5.02 1i00A1 HIS 261 HB2 0.11 0.10 0.05 -0.04 3.26 3.48 1i00A1 HIS 261 HB3 0.08 -0.03 0.07 -0.04 3.20 3.28 1i00A1 HIS 261 HD2 0.05 0.07 0.01 -0.04 6.97 7.05 1i00A1 HIS 261 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1i00A1 ILE 262 H 0.10 0.31 -0.12 -0.55 8.25 7.99 1i00A1 ILE 262 HA 0.08 0.02 0.25 -0.75 4.18 3.77 1i00A1 ILE 262 HB 0.04 0.03 0.07 -0.04 1.89 1.99 1i00A1 ILE 262 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 1i00A1 ILE 262 HG13 0.07 0.03 0.16 -0.04 1.21 1.43 1i00A1 ILE 262 HG23 0.03 0.01 -0.01 -0.04 0.93 0.91 1i00A1 ILE 262 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 1i00A1 GLU 263 H 0.05 0.11 -0.40 -0.55 8.60 7.81 1i00A1 GLU 263 HA 0.03 0.19 0.77 -0.75 4.29 4.52 1i00A1 GLU 263 HB2 0.03 0.04 0.07 -0.04 2.09 2.18 1i00A1 GLU 263 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 1i00A1 GLU 263 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 1i00A1 GLU 263 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1i00A1 PRO 264 HA 0.05 0.07 0.47 -0.51 4.44 4.52 1i00A1 PRO 264 HB2 0.15 0.02 0.16 -0.04 2.28 2.57 1i00A1 PRO 264 HB3 0.09 0.06 0.13 -0.04 2.02 2.25 1i00A1 PRO 264 HG2 0.09 0.12 0.19 -0.04 2.03 2.38 1i00A1 PRO 264 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 1i00A1 PRO 264 HD2 0.09 -0.03 -0.10 -0.04 3.68 3.59 1i00A1 PRO 264 HD3 0.04 0.07 0.10 -0.04 3.65 3.81 1i00A1 LEU 265 H 0.09 0.78 -0.17 -0.55 8.37 8.52 1i00A1 LEU 265 HA 0.06 0.05 0.46 -0.75 4.35 4.17 1i00A1 LEU 265 HB2 0.07 0.13 -0.06 -0.04 1.64 1.74 1i00A1 LEU 265 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 1i00A1 LEU 265 HG 0.07 -0.03 -0.01 -0.04 1.64 1.62 1i00A1 LEU 265 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.75 1i00A1 LEU 265 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 1i00A1 LYS 266 H 0.04 0.26 -0.54 -0.55 8.42 7.62 1i00A1 LYS 266 HA 0.01 0.06 0.49 -0.75 4.32 4.13 1i00A1 LYS 266 HB2 0.02 0.25 0.32 -0.04 1.87 2.42 1i00A1 LYS 266 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1i00A1 LYS 266 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1i00A1 LYS 266 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1i00A1 LYS 266 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 1i00A1 LYS 266 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1i00A1 LYS 266 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1i00A1 LYS 266 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 1i00A1 ILE 267 H 0.03 0.32 -0.32 -0.55 8.25 7.72 1i00A1 ILE 267 HA 0.00 0.03 0.44 -0.75 4.18 3.89 1i00A1 ILE 267 HB 0.02 0.35 0.30 -0.04 1.89 2.53 1i00A1 ILE 267 HG12 0.01 -0.03 -0.00 -0.04 1.49 1.42 1i00A1 ILE 267 HG13 0.02 0.16 -0.03 -0.04 1.21 1.31 1i00A1 ILE 267 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.76 1i00A1 ILE 267 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 1i00A1 GLN 268 H 0.03 0.43 0.02 -0.55 8.47 8.40 1i00A1 GLN 268 HA -0.02 0.10 0.47 -0.75 4.36 4.15 1i00A1 GLN 268 HB2 0.06 0.01 0.12 -0.04 2.15 2.30 1i00A1 GLN 268 HB3 0.06 0.03 0.14 -0.04 2.02 2.22 1i00A1 GLN 268 HG2 0.11 -0.06 -0.18 -0.04 2.40 2.23 1i00A1 GLN 268 HG3 0.07 0.36 -0.04 -0.04 2.39 2.74 1i00A1 GLN 268 HE21 0.41 -0.02 -0.11 -0.04 6.97 7.21 1i00A1 GLN 268 HE22 0.36 -0.05 -0.14 -0.04 7.69 7.82 1i00A1 LEU 269 H 0.02 0.58 -0.29 -0.55 8.37 8.13 1i00A1 LEU 269 HA 0.02 -0.06 0.31 -0.75 4.35 3.86 1i00A1 LEU 269 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 1i00A1 LEU 269 HB3 0.00 0.11 0.10 -0.04 1.64 1.81 1i00A1 LEU 269 HG -0.00 0.01 -0.12 -0.04 1.64 1.48 1i00A1 LEU 269 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1i00A1 LEU 269 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1i00A1 GLN 270 H -0.02 0.29 -0.76 -0.55 8.47 7.44 1i00A1 GLN 270 HA -0.01 0.09 0.71 -0.75 4.36 4.40 1i00A1 GLN 270 HB2 -0.02 -0.11 0.13 -0.04 2.15 2.11 1i00A1 GLN 270 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 1i00A1 GLN 270 HG2 -0.02 0.53 0.15 -0.04 2.40 3.01 1i00A1 GLN 270 HG3 -0.04 -0.09 -0.15 -0.04 2.39 2.07 1i00A1 GLN 270 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.85 1i00A1 GLN 270 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1i00A1 ARG 271 H -0.07 0.61 -0.18 -0.55 8.46 8.27 1i00A1 ARG 271 HA -0.21 -0.03 0.56 -0.75 4.34 3.90 1i00A1 ARG 271 HB2 -0.19 0.10 0.21 -0.04 1.90 1.98 1i00A1 ARG 271 HB3 -0.93 -0.06 0.07 -0.04 1.80 0.84 1i00A1 ARG 271 HG2 -0.25 -0.08 0.04 -0.04 1.67 1.34 1i00A1 ARG 271 HG3 -0.12 0.12 0.22 -0.04 1.67 1.84 1i00A1 ARG 271 HD2 -0.10 0.28 0.19 -0.04 3.22 3.55 1i00A1 ARG 271 HD3 -0.39 -0.09 0.07 -0.04 3.22 2.77 1i00A1 GLU 272 H -0.06 0.07 0.14 -0.55 8.60 8.20 1i00A1 GLU 272 HA 0.03 0.15 0.54 -0.75 4.29 4.26 1i00A1 GLU 272 HB2 0.14 -0.04 0.13 -0.04 2.09 2.27 1i00A1 GLU 272 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 1i00A1 GLU 272 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1i00A1 GLU 272 HG3 0.02 0.08 0.01 -0.04 2.34 2.40 1i00A1 PRO 273 HA 0.06 -0.07 0.35 -0.51 4.44 4.27 1i00A1 PRO 273 HB2 -0.07 0.01 -0.04 -0.04 2.28 2.15 1i00A1 PRO 273 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 1i00A1 PRO 273 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1i00A1 PRO 273 HG3 0.01 -0.04 0.05 -0.04 2.03 2.00 1i00A1 PRO 273 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1i00A1 PRO 273 HD3 0.03 0.27 0.20 -0.04 3.65 4.12 1i00A1 ARG 274 H -0.02 0.00 0.15 -0.55 8.46 8.04 1i00A1 ARG 274 HA -0.04 0.18 0.87 -0.75 4.34 4.60 1i00A1 ARG 274 HB2 -0.07 -0.02 0.07 -0.04 1.90 1.84 1i00A1 ARG 274 HB3 -0.06 0.02 0.14 -0.04 1.80 1.86 1i00A1 ARG 274 HG2 -0.04 0.02 -0.11 -0.04 1.67 1.50 1i00A1 ARG 274 HG3 -0.15 0.02 0.04 -0.04 1.67 1.53 1i00A1 ARG 274 HD2 -0.14 0.02 0.09 -0.04 3.22 3.16 1i00A1 ARG 274 HD3 -0.12 -0.10 0.03 -0.04 3.22 2.98 1i00A1 PRO 275 HA -0.08 -0.04 0.44 -0.51 4.44 4.25 1i00A1 PRO 275 HB2 0.02 0.06 0.07 -0.04 2.28 2.38 1i00A1 PRO 275 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1i00A1 PRO 275 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1i00A1 PRO 275 HG3 -0.02 0.01 0.09 -0.04 2.03 2.08 1i00A1 PRO 275 HD2 -0.03 0.10 0.20 -0.04 3.68 3.92 1i00A1 PRO 275 HD3 -0.03 0.13 0.23 -0.04 3.65 3.94 1i00A1 PHE 276 H 0.03 0.01 0.18 -0.55 8.34 8.01 1i00A1 PHE 276 HA 0.07 0.07 0.49 -0.75 4.62 4.50 1i00A1 PHE 276 HB2 0.05 -0.07 0.07 -0.04 3.15 3.16 1i00A1 PHE 276 HB3 0.03 0.26 -0.05 -0.04 3.06 3.26 1i00A1 PHE 276 HD2 0.07 0.14 -0.07 -0.04 7.28 7.38 1i00A1 PHE 276 HE2 0.10 -0.08 -0.25 -0.04 7.38 7.11 1i00A1 PHE 276 HZ 0.12 -0.07 -0.11 -0.04 7.32 7.21 1i00A1 PRO 277 HA 0.07 0.25 0.47 -0.51 4.44 4.72 1i00A1 PRO 277 HB2 -0.10 -0.11 -0.11 -0.04 2.28 1.91 1i00A1 PRO 277 HB3 0.14 -0.03 -0.52 -0.04 2.02 1.57 1i00A1 PRO 277 HG2 -0.10 -0.04 -0.08 -0.04 2.03 1.77 1i00A1 PRO 277 HG3 -0.23 -0.05 0.01 -0.04 2.03 1.72 1i00A1 PRO 277 HD2 0.29 0.06 0.31 -0.04 3.68 4.29 1i00A1 PRO 277 HD3 0.43 0.15 0.20 -0.04 3.65 4.38 1i00A1 LYS 278 H -0.06 0.55 0.34 -0.55 8.42 8.70 1i00A1 LYS 278 HA -0.00 0.06 0.84 -0.75 4.32 4.47 1i00A1 LYS 278 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.80 1i00A1 LYS 278 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1i00A1 LYS 278 HG2 0.06 0.18 -0.21 -0.04 1.46 1.44 1i00A1 LYS 278 HG3 0.03 0.02 -0.12 -0.04 1.46 1.35 1i00A1 LYS 278 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.54 1i00A1 LYS 278 HD3 0.06 -0.00 -0.08 -0.04 1.68 1.62 1i00A1 LYS 278 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1i00A1 LYS 278 HE3 0.04 -0.06 0.01 -0.04 2.99 2.94 1i00A1 LEU 279 H -0.17 0.22 0.02 -0.55 8.37 7.89 1i00A1 LEU 279 HA -0.44 0.18 0.91 -0.75 4.35 4.25 1i00A1 LEU 279 HB2 -1.18 -0.05 -0.09 -0.04 1.64 0.28 1i00A1 LEU 279 HB3 -0.90 0.03 0.07 -0.04 1.64 0.80 1i00A1 LEU 279 HG -0.20 0.03 -0.40 -0.04 1.64 1.03 1i00A1 LEU 279 HD13 -0.44 0.00 -0.18 -0.04 0.93 0.26 1i00A1 LEU 279 HD23 -0.84 -0.00 -0.12 -0.04 0.89 -0.11 1i00A1 ARG 280 H -0.15 0.90 0.31 -0.55 8.46 8.97 1i00A1 ARG 280 HA 0.00 0.16 0.84 -0.75 4.34 4.59 1i00A1 ARG 280 HB2 -0.06 -0.07 0.11 -0.04 1.90 1.85 1i00A1 ARG 280 HB3 -0.02 0.05 -0.07 -0.04 1.80 1.72 1i00A1 ARG 280 HG2 -0.07 0.04 -0.14 -0.04 1.67 1.47 1i00A1 ARG 280 HG3 -0.03 -0.04 -0.08 -0.04 1.67 1.48 1i00A1 ARG 280 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1i00A1 ARG 280 HD3 0.01 0.06 -0.23 -0.04 3.22 3.02 1i00A1 ILE 281 H 0.03 0.23 0.13 -0.55 8.25 8.09 1i00A1 ILE 281 HA -0.37 0.30 0.93 -0.75 4.18 4.29 1i00A1 ILE 281 HB -0.01 0.00 0.12 -0.04 1.89 1.96 1i00A1 ILE 281 HG12 -0.08 -0.02 -0.13 -0.04 1.49 1.22 1i00A1 ILE 281 HG13 0.12 -0.02 -0.17 -0.04 1.21 1.10 1i00A1 ILE 281 HG23 -0.61 -0.00 -0.07 -0.04 0.93 0.20 1i00A1 ILE 281 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 1i00A1 LEU 282 H -0.23 0.71 0.23 -0.55 8.37 8.54 1i00A1 LEU 282 HA -0.04 0.08 0.51 -0.75 4.35 4.14 1i00A1 LEU 282 HB2 -0.09 -0.06 0.14 -0.04 1.64 1.60 1i00A1 LEU 282 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.52 1i00A1 LEU 282 HG -0.11 0.15 -0.24 -0.04 1.64 1.40 1i00A1 LEU 282 HD13 -0.04 0.08 -0.03 -0.04 0.93 0.91 1i00A1 LEU 282 HD23 -0.04 -0.02 -0.20 -0.04 0.89 0.59 1i00A1 ARG 283 H -0.10 0.08 0.05 -0.55 8.46 7.95 1i00A1 ARG 283 HA 0.02 0.25 1.06 -0.75 4.34 4.91 1i00A1 ARG 283 HB2 -0.01 0.09 0.02 -0.04 1.90 1.96 1i00A1 ARG 283 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.69 1i00A1 ARG 283 HG2 -0.05 -0.10 0.05 -0.04 1.67 1.52 1i00A1 ARG 283 HG3 -0.03 0.02 -0.15 -0.04 1.67 1.47 1i00A1 ARG 283 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.11 1i00A1 ARG 283 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1i00A1 LYS 284 H 0.05 0.10 0.13 -0.55 8.42 8.15 1i00A1 LYS 284 HA 0.51 0.13 0.48 -0.75 4.32 4.68 1i00A1 LYS 284 HB2 0.07 0.01 0.10 -0.04 1.87 2.00 1i00A1 LYS 284 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1i00A1 LYS 284 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1i00A1 LYS 284 HG3 0.03 0.03 -0.18 -0.04 1.46 1.30 1i00A1 LYS 284 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 1i00A1 LYS 284 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.55 1i00A1 LYS 284 HE2 -0.22 0.09 0.07 -0.04 2.99 2.90 1i00A1 LYS 284 HE3 -0.07 -0.08 0.01 -0.04 2.99 2.80 1i00A1 VAL 285 H 0.17 0.29 0.11 -0.55 8.24 8.26 1i00A1 VAL 285 HA -0.15 0.12 0.89 -0.75 4.13 4.24 1i00A1 VAL 285 HB -0.82 0.06 -0.06 -0.04 2.12 1.26 1i00A1 VAL 285 HG13 -0.65 -0.06 -0.29 -0.04 0.97 -0.07 1i00A1 VAL 285 HG23 -0.44 0.03 -0.34 -0.04 0.95 0.15 1i00A1 GLU 286 H -0.12 0.10 0.12 -0.55 8.60 8.16 1i00A1 GLU 286 HA -0.05 0.23 0.62 -0.75 4.29 4.34 1i00A1 GLU 286 HB2 -0.06 -0.06 0.08 -0.04 2.09 2.01 1i00A1 GLU 286 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 1i00A1 GLU 286 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1i00A1 GLU 286 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.27 1i00A1 LYS 287 H -0.15 0.07 0.02 -0.55 8.42 7.80 1i00A1 LYS 287 HA -0.07 0.27 0.79 -0.75 4.32 4.56 1i00A1 LYS 287 HB2 -0.05 -0.05 0.02 -0.04 1.87 1.75 1i00A1 LYS 287 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.70 1i00A1 LYS 287 HG2 -0.04 0.25 -0.09 -0.04 1.46 1.54 1i00A1 LYS 287 HG3 -0.04 -0.08 -0.44 -0.04 1.46 0.85 1i00A1 LYS 287 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1i00A1 LYS 287 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1i00A1 LYS 287 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.97 1i00A1 LYS 287 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1i00A1 ILE 288 H -0.02 0.25 0.07 -0.55 8.25 7.99 1i00A1 ILE 288 HA 0.09 0.09 0.27 -0.75 4.18 3.87 1i00A1 ILE 288 HB 0.04 0.05 0.07 -0.04 1.89 2.01 1i00A1 ILE 288 HG12 0.11 -0.00 -0.08 -0.04 1.49 1.48 1i00A1 ILE 288 HG13 0.20 0.01 -0.06 -0.04 1.21 1.33 1i00A1 ILE 288 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.79 1i00A1 ILE 288 HD13 0.21 0.01 -0.09 -0.04 0.88 0.97 1i00A1 ASP 289 H 0.00 0.01 -0.45 -0.55 8.40 7.41 1i00A1 ASP 289 HA 0.07 0.12 0.32 -0.75 4.63 4.39 1i00A1 ASP 289 HB2 0.00 -0.03 -0.08 -0.04 2.71 2.56 1i00A1 ASP 289 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 1i00A1 ASP 290 H -0.09 0.61 -0.19 -0.55 8.40 8.19 1i00A1 ASP 290 HA -0.02 0.11 0.53 -0.75 4.63 4.51 1i00A1 ASP 290 HB2 -0.22 0.00 0.06 -0.04 2.71 2.51 1i00A1 ASP 290 HB3 -0.09 -0.01 0.08 -0.04 2.70 2.64 1i00A1 PHE 291 H 0.02 0.27 -0.30 -0.55 8.34 7.78 1i00A1 PHE 291 HA -0.01 -0.02 0.37 -0.75 4.62 4.20 1i00A1 PHE 291 HB2 0.12 0.17 0.06 -0.04 3.15 3.47 1i00A1 PHE 291 HB3 0.31 -0.04 -0.15 -0.04 3.06 3.13 1i00A1 PHE 291 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 1i00A1 PHE 291 HE2 -0.16 0.08 -0.07 -0.04 7.38 7.19 1i00A1 PHE 291 HZ -0.17 0.07 -0.04 -0.04 7.32 7.14 1i00A1 LYS 292 H 0.20 0.14 0.21 -0.55 8.42 8.42 1i00A1 LYS 292 HA 0.12 0.22 0.85 -0.75 4.32 4.75 1i00A1 LYS 292 HB2 0.05 -0.05 0.07 -0.04 1.87 1.91 1i00A1 LYS 292 HB3 0.05 -0.08 0.08 -0.04 1.79 1.80 1i00A1 LYS 292 HG2 0.06 0.07 -0.09 -0.04 1.46 1.45 1i00A1 LYS 292 HG3 0.06 0.30 -0.33 -0.04 1.46 1.45 1i00A1 LYS 292 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1i00A1 LYS 292 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.60 1i00A1 LYS 292 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 1i00A1 LYS 292 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1i00A1 ALA 293 H 0.06 0.22 0.12 -0.55 8.40 8.25 1i00A1 ALA 293 HA 0.11 0.07 0.32 -0.75 4.34 4.09 1i00A1 ALA 293 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1i00A1 GLU 294 H 0.04 0.04 -0.38 -0.55 8.60 7.76 1i00A1 GLU 294 HA 0.03 0.16 0.48 -0.75 4.29 4.21 1i00A1 GLU 294 HB2 0.00 0.02 -0.04 -0.04 2.09 2.04 1i00A1 GLU 294 HB3 0.01 0.04 0.12 -0.04 1.99 2.11 1i00A1 GLU 294 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1i00A1 GLU 294 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 1i00A1 ASP 295 H -0.02 0.74 -0.22 -0.55 8.40 8.35 1i00A1 ASP 295 HA -0.16 0.08 0.67 -0.75 4.63 4.47 1i00A1 ASP 295 HB2 -0.62 0.09 0.06 -0.04 2.71 2.20 1i00A1 ASP 295 HB3 -0.38 -0.08 0.19 -0.04 2.70 2.40 1i00A1 PHE 296 H 0.05 0.32 -0.28 -0.55 8.34 7.88 1i00A1 PHE 296 HA -0.09 0.37 1.12 -0.75 4.62 5.27 1i00A1 PHE 296 HB2 0.01 0.07 0.09 -0.04 3.15 3.28 1i00A1 PHE 296 HB3 0.06 -0.05 -0.10 -0.04 3.06 2.93 1i00A1 PHE 296 HD2 -0.16 0.04 -0.15 -0.04 7.28 6.97 1i00A1 PHE 296 HE2 -0.36 -0.01 -0.19 -0.04 7.38 6.78 1i00A1 PHE 296 HZ -1.60 0.00 -0.11 -0.04 7.32 5.57 1i00A1 GLN 297 H -0.02 0.65 0.26 -0.55 8.47 8.82 1i00A1 GLN 297 HA -0.02 0.12 0.97 -0.75 4.36 4.67 1i00A1 GLN 297 HB2 -0.04 0.03 -0.22 -0.04 2.15 1.89 1i00A1 GLN 297 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.96 1i00A1 GLN 297 HG2 -0.06 0.02 -0.20 -0.04 2.40 2.12 1i00A1 GLN 297 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 1i00A1 GLN 297 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1i00A1 GLN 297 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1i00A1 ILE 298 H -0.25 0.16 0.14 -0.55 8.25 7.74 1i00A1 ILE 298 HA -0.53 0.21 0.78 -0.75 4.18 3.88 1i00A1 ILE 298 HB -0.62 -0.04 0.16 -0.04 1.89 1.36 1i00A1 ILE 298 HG12 -1.64 -0.03 -0.09 -0.04 1.49 -0.31 1i00A1 ILE 298 HG13 -2.74 -0.05 -0.03 -0.04 1.21 -1.66 1i00A1 ILE 298 HG23 -0.52 -0.01 -0.16 -0.04 0.93 0.20 1i00A1 ILE 298 HD13 -1.62 0.03 -0.13 -0.04 0.88 -0.88 1i00A1 GLU 299 H -0.20 0.85 0.39 -0.55 8.60 9.10 1i00A1 GLU 299 HA -0.07 0.13 1.12 -0.75 4.29 4.72 1i00A1 GLU 299 HB2 -0.06 0.02 -0.14 -0.04 2.09 1.86 1i00A1 GLU 299 HB3 -0.07 0.06 0.07 -0.04 1.99 2.01 1i00A1 GLU 299 HG2 -0.02 0.02 -0.35 -0.04 2.34 1.96 1i00A1 GLU 299 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1i00A1 GLY 300 H -0.01 0.15 0.16 -0.55 8.43 8.18 1i00A1 GLY 300 HA2 0.00 0.03 0.28 -0.51 4.01 3.82 1i00A1 GLY 300 HA3 0.01 0.16 0.56 -0.51 4.01 4.23 1i00A1 TYR 301 H 0.08 0.05 -0.08 -0.55 8.29 7.78 1i00A1 TYR 301 HA -0.03 0.22 0.69 -0.75 4.56 4.68 1i00A1 TYR 301 HB2 -0.16 -0.06 -0.05 -0.04 3.06 2.75 1i00A1 TYR 301 HB3 -0.09 -0.03 0.15 -0.04 2.98 2.97 1i00A1 TYR 301 HD2 -0.02 0.01 0.03 -0.04 7.15 7.14 1i00A1 TYR 301 HE2 0.07 0.18 -0.06 -0.04 6.85 7.00 1i00A1 ASN 302 H -0.08 0.35 0.01 -0.55 8.53 8.26 1i00A1 ASN 302 HA -0.21 0.16 0.84 -0.75 4.76 4.80 1i00A1 ASN 302 HB2 -0.08 -0.06 -0.12 -0.04 2.88 2.58 1i00A1 ASN 302 HB3 -0.10 0.07 0.13 -0.04 2.79 2.85 1i00A1 ASN 302 HD21 -0.13 -0.05 -0.07 -0.04 7.03 6.74 1i00A1 ASN 302 HD22 -0.15 0.07 -0.04 -0.04 7.74 7.58 1i00A1 PRO 303 HA -0.24 0.20 0.67 -0.51 4.44 4.56 1i00A1 PRO 303 HB2 -0.15 0.02 -0.18 -0.04 2.28 1.92 1i00A1 PRO 303 HB3 -0.61 0.09 0.01 -0.04 2.02 1.47 1i00A1 PRO 303 HG2 -0.28 0.00 -0.05 -0.04 2.03 1.66 1i00A1 PRO 303 HG3 -0.69 -0.06 -0.02 -0.04 2.03 1.22 1i00A1 PRO 303 HD2 -0.47 0.24 -0.01 -0.04 3.68 3.39 1i00A1 PRO 303 HD3 -1.75 -0.03 -0.49 -0.04 3.65 1.33 1i00A1 HIS 304 H 0.03 0.50 0.10 -0.55 8.41 8.50 1i00A1 HIS 304 HA -0.03 0.05 0.46 -0.75 4.63 4.36 1i00A1 HIS 304 HB2 0.01 -0.00 -0.10 -0.04 3.26 3.13 1i00A1 HIS 304 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 1i00A1 HIS 304 HD2 0.00 0.05 0.04 -0.04 6.97 7.02 1i00A1 HIS 304 HE1 -0.01 -0.07 0.06 -0.04 7.75 7.69 1i00A1 PRO 305 HA 0.02 0.03 0.36 -0.51 4.44 4.34 1i00A1 PRO 305 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 1i00A1 PRO 305 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 1i00A1 PRO 305 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1i00A1 PRO 305 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1i00A1 PRO 305 HD2 0.11 0.09 0.18 -0.04 3.68 4.01 1i00A1 PRO 305 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 1i00A1 THR 306 H 0.03 0.09 0.06 -0.55 8.28 7.90 1i00A1 THR 306 HA 0.03 0.01 0.20 -0.75 4.39 3.87 1i00A1 THR 306 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 1i00A1 THR 306 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.11