============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 11 1.040 -36.276 7.268 104.396 -99.200 -91.000 TRP6 11 1.020 -36.582 6.521 102.176 -99.200 -91.000 HIS 12 0.900 -28.639 13.070 108.327 -99.200 -91.000 PHE 34 1.000 -35.121 1.891 97.960 -99.200 -91.000 TRP 40 1.040 -14.251 10.888 106.794 -99.200 -91.000 TRP6 40 1.020 -15.200 10.132 108.825 -99.200 -91.000 PHE 43 1.000 -10.525 12.515 104.987 -99.200 -91.000 TYR 51 0.840 -32.525 15.358 103.745 -99.200 -91.000 TYR 57 0.840 -29.642 23.866 96.382 -99.200 -91.000 HIS 83 0.900 -17.667 21.804 96.866 -99.200 -91.000 TRP 108 1.040 -23.702 -7.560 86.549 -99.200 -91.000 TRP6 108 1.020 -23.975 -8.657 84.472 -99.200 -91.000 PHE 130 1.000 -2.731 -4.893 116.470 -99.200 -91.000 PHE 154 1.000 -5.331 4.996 114.527 -99.200 -91.000 HIS 157 0.900 6.888 5.358 112.342 -99.200 -91.000 PHE 159 1.000 -1.956 1.789 117.636 -99.200 -91.000 PHE 171 1.000 -3.805 -12.466 112.977 -99.200 -91.000 PHE 174 1.000 -5.730 -11.588 107.638 -99.200 -91.000 TYR 180 0.840 1.027 6.662 106.919 -99.200 -91.000 PHE 199 1.000 7.172 -3.371 109.475 -99.200 -91.000 PHE 203 1.000 -3.229 -0.367 98.323 -99.200 -91.000 HIS 211 0.900 -2.626 21.218 100.439 -99.200 -91.000 HIS 212 0.900 0.710 19.039 101.608 -99.200 -91.000 PHE 213 1.000 -2.643 16.645 92.922 -99.200 -91.000 TYR 234 0.840 -13.020 14.183 96.215 -99.200 -91.000 HIS 244 0.900 1.463 17.244 83.378 -99.200 -91.000 HIS 274 0.900 -1.731 9.279 82.065 -99.200 -91.000 TYR 279 0.840 -8.272 -0.858 97.637 -99.200 -91.000 PHE 284 1.000 -15.514 4.894 108.344 -99.200 -91.000 HIS 290 0.900 -20.340 -1.841 101.782 -99.200 -91.000 HIS 295 0.900 -24.726 -4.706 90.478 -99.200 -91.000 PHE 309 1.000 -17.182 -2.023 97.484 -99.200 -91.000 TYR 310 0.840 -14.120 -2.167 106.352 -99.200 -91.000 TYR 314 0.840 -15.968 -9.094 108.611 -99.200 -91.000 PHE 315 1.000 -17.578 1.004 111.635 -99.200 -91.000 PHE 325 1.000 -21.763 -6.305 99.694 -99.200 -91.000 HIS 351 0.900 -35.357 1.212 114.855 -99.200 -91.000 TYR 352 0.840 -31.209 1.288 112.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6eE1 LEU 6 HA -0.02 -0.03 0.16 -0.75 4.35 3.71 3i6eE1 LEU 6 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.60 3i6eE1 LEU 6 HB3 -0.02 -0.11 0.01 -0.04 1.64 1.48 3i6eE1 LEU 6 HG -0.02 0.05 0.01 -0.04 1.64 1.65 3i6eE1 LEU 6 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 3i6eE1 LEU 6 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 3i6eE1 GLU 7 H -0.01 0.30 0.11 -0.55 8.60 8.45 3i6eE1 GLU 7 HA -0.01 0.04 0.54 -0.75 4.29 4.11 3i6eE1 GLU 7 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 3i6eE1 GLU 7 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 3i6eE1 GLU 7 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 3i6eE1 GLU 7 HG3 -0.01 0.01 0.03 -0.04 2.34 2.34 3i6eE1 GLN 8 H -0.01 0.03 -0.40 -0.55 8.47 7.54 3i6eE1 GLN 8 HA -0.01 0.05 0.41 -0.75 4.36 4.05 3i6eE1 GLN 8 HB2 -0.02 0.01 0.00 -0.04 2.15 2.11 3i6eE1 GLN 8 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.93 3i6eE1 GLN 8 HG2 -0.01 0.03 0.07 -0.04 2.40 2.45 3i6eE1 GLN 8 HG3 -0.01 0.06 0.05 -0.04 2.39 2.44 3i6eE1 GLN 8 HE21 -0.01 0.04 0.02 -0.04 6.97 6.97 3i6eE1 GLN 8 HE22 -0.01 0.09 0.02 -0.04 7.69 7.75 3i6eE1 LYS 9 H -0.01 0.04 0.22 -0.55 8.42 8.11 3i6eE1 LYS 9 HA -0.02 0.36 0.74 -0.75 4.32 4.65 3i6eE1 LYS 9 HB2 -0.02 -0.12 0.05 -0.04 1.87 1.74 3i6eE1 LYS 9 HB3 -0.02 0.08 -0.07 -0.04 1.79 1.74 3i6eE1 LYS 9 HG2 -0.01 0.12 -0.14 -0.04 1.46 1.38 3i6eE1 LYS 9 HG3 -0.01 -0.08 0.00 -0.04 1.46 1.33 3i6eE1 LYS 9 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 3i6eE1 LYS 9 HD3 -0.01 0.14 0.08 -0.04 1.68 1.84 3i6eE1 LYS 9 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 3i6eE1 LYS 9 HE3 -0.01 0.05 0.03 -0.04 2.99 3.01 3i6eE1 ILE 10 H -0.02 0.68 0.18 -0.55 8.25 8.54 3i6eE1 ILE 10 HA -0.03 0.10 0.69 -0.75 4.18 4.19 3i6eE1 ILE 10 HB -0.03 0.12 0.17 -0.04 1.89 2.12 3i6eE1 ILE 10 HG12 -0.03 -0.07 -0.15 -0.04 1.49 1.20 3i6eE1 ILE 10 HG13 -0.02 0.07 -0.12 -0.04 1.21 1.09 3i6eE1 ILE 10 HG23 -0.04 -0.04 -0.15 -0.04 0.93 0.66 3i6eE1 ILE 10 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 3i6eE1 ILE 11 H -0.03 0.66 0.34 -0.55 8.25 8.67 3i6eE1 ILE 11 HA -0.03 0.18 0.93 -0.75 4.18 4.51 3i6eE1 ILE 11 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 3i6eE1 ILE 11 HG12 -0.02 0.07 -0.35 -0.04 1.49 1.15 3i6eE1 ILE 11 HG13 -0.03 -0.02 -0.31 -0.04 1.21 0.82 3i6eE1 ILE 11 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.72 3i6eE1 ILE 11 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.68 3i6eE1 ALA 12 H -0.04 0.21 0.16 -0.55 8.40 8.18 3i6eE1 ALA 12 HA -0.05 0.15 0.60 -0.75 4.34 4.29 3i6eE1 ALA 12 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.25 3i6eE1 MET 13 H -0.08 0.28 0.14 -0.55 8.47 8.27 3i6eE1 MET 13 HA -0.09 0.31 1.00 -0.75 4.52 4.99 3i6eE1 MET 13 HB2 -0.07 0.01 -0.07 -0.04 2.15 1.97 3i6eE1 MET 13 HB3 -0.09 0.01 0.09 -0.04 2.03 2.01 3i6eE1 MET 13 HG2 -0.14 -0.04 -0.45 -0.04 2.63 1.96 3i6eE1 MET 13 HG3 -0.09 -0.02 -0.10 -0.04 2.56 2.31 3i6eE1 MET 13 HE3 -0.14 -0.03 -0.36 -0.04 2.10 1.53 3i6eE1 ASP 14 H -0.14 0.66 0.35 -0.55 8.40 8.72 3i6eE1 ASP 14 HA -0.33 0.17 0.96 -0.75 4.63 4.68 3i6eE1 ASP 14 HB2 -0.30 -0.05 0.07 -0.04 2.71 2.39 3i6eE1 ASP 14 HB3 -0.85 0.03 0.02 -0.04 2.70 1.86 3i6eE1 LEU 15 H -0.53 0.19 0.22 -0.55 8.37 7.71 3i6eE1 LEU 15 HA -0.11 0.38 1.12 -0.75 4.35 4.99 3i6eE1 LEU 15 HB2 -0.36 -0.03 0.03 -0.04 1.64 1.24 3i6eE1 LEU 15 HB3 -0.31 -0.03 -0.01 -0.04 1.64 1.25 3i6eE1 LEU 15 HG -0.25 -0.01 -0.42 -0.04 1.64 0.91 3i6eE1 LEU 15 HD13 -0.56 -0.00 -0.11 -0.04 0.93 0.22 3i6eE1 LEU 15 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 3i6eE1 TRP 16 H 0.37 0.42 0.30 -0.55 7.97 8.52 3i6eE1 TRP 16 HA 0.21 0.29 0.98 -0.75 4.62 5.35 3i6eE1 TRP 16 HB2 0.13 -0.14 0.13 -0.04 3.23 3.30 3i6eE1 TRP 16 HB3 0.13 0.10 -0.04 -0.04 3.23 3.38 3i6eE1 TRP 16 HD1 0.09 0.09 -0.09 -0.04 7.22 7.27 3i6eE1 TRP 16 HE1 0.07 0.02 -0.13 -0.04 10.20 10.12 3i6eE1 TRP 16 HE3 0.14 0.10 -0.30 -0.04 7.59 7.49 3i6eE1 TRP 16 HZ2 0.10 0.03 -0.11 -0.04 7.44 7.42 3i6eE1 TRP 16 HZ3 0.19 -0.02 -0.34 -0.04 7.13 6.92 3i6eE1 TRP 16 HH2 0.16 0.01 -0.14 -0.04 7.19 7.18 3i6eE1 HIS 17 H 0.37 0.77 0.29 -0.55 8.41 9.29 3i6eE1 HIS 17 HA 0.22 0.09 0.94 -0.75 4.63 5.13 3i6eE1 HIS 17 HB2 -0.02 -0.06 0.04 -0.04 3.26 3.19 3i6eE1 HIS 17 HB3 -0.03 -0.01 0.18 -0.04 3.20 3.29 3i6eE1 HIS 17 HD2 0.08 0.32 -0.09 -0.04 6.97 7.23 3i6eE1 HIS 17 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.57 3i6eE1 LEU 18 H 0.30 0.63 0.39 -0.55 8.37 9.15 3i6eE1 LEU 18 HA 0.14 0.27 0.84 -0.75 4.35 4.84 3i6eE1 LEU 18 HB2 0.10 -0.11 0.04 -0.04 1.64 1.63 3i6eE1 LEU 18 HB3 0.08 0.06 -0.05 -0.04 1.64 1.68 3i6eE1 LEU 18 HG 0.20 -0.00 -0.14 -0.04 1.64 1.66 3i6eE1 LEU 18 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3i6eE1 LEU 18 HD23 0.13 -0.01 -0.25 -0.04 0.89 0.72 3i6eE1 ALA 19 H 0.06 0.58 0.12 -0.55 8.40 8.62 3i6eE1 ALA 19 HA 0.03 0.08 0.66 -0.75 4.34 4.36 3i6eE1 ALA 19 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3i6eE1 LEU 20 H -0.06 0.68 0.17 -0.55 8.37 8.61 3i6eE1 LEU 20 HA -0.40 0.14 0.78 -0.75 4.35 4.12 3i6eE1 LEU 20 HB2 -0.17 0.03 0.06 -0.04 1.64 1.53 3i6eE1 LEU 20 HB3 -0.35 0.06 0.06 -0.04 1.64 1.37 3i6eE1 LEU 20 HG -0.11 -0.05 -0.07 -0.04 1.64 1.36 3i6eE1 LEU 20 HD13 -0.14 -0.03 -0.07 -0.04 0.93 0.65 3i6eE1 LEU 20 HD23 -0.44 0.03 -0.11 -0.04 0.89 0.33 3i6eE1 PRO 21 HA -0.13 0.12 0.21 -0.51 4.44 4.14 3i6eE1 PRO 21 HB2 -0.07 0.03 -0.00 -0.04 2.28 2.20 3i6eE1 PRO 21 HB3 -0.04 0.06 0.04 -0.04 2.02 2.04 3i6eE1 PRO 21 HG2 -0.13 -0.11 0.10 -0.04 2.03 1.85 3i6eE1 PRO 21 HG3 0.04 0.07 0.06 -0.04 2.03 2.15 3i6eE1 PRO 21 HD2 -0.61 0.04 0.25 -0.04 3.68 3.32 3i6eE1 PRO 21 HD3 -0.16 0.25 0.20 -0.04 3.65 3.90 3i6eE1 VAL 22 H -0.20 0.20 0.24 -0.55 8.24 7.93 3i6eE1 VAL 22 HA -0.39 0.15 1.04 -0.75 4.13 4.17 3i6eE1 VAL 22 HB -1.40 0.11 0.09 -0.04 2.12 0.88 3i6eE1 VAL 22 HG13 -0.69 0.01 0.07 -0.04 0.97 0.32 3i6eE1 VAL 22 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.54 3i6eE1 CYS 37 HA 0.06 -0.13 0.27 -0.75 4.58 4.02 3i6eE1 CYS 37 HB2 0.02 -0.04 0.01 -0.04 2.97 2.91 3i6eE1 CYS 37 HB3 -0.06 0.05 0.05 -0.04 2.97 2.97 3i6eE1 GLU 38 H 0.13 0.06 0.19 -0.55 8.60 8.43 3i6eE1 GLU 38 HA 0.11 0.27 0.99 -0.75 4.29 4.91 3i6eE1 GLU 38 HB2 0.17 -0.12 0.21 -0.04 2.09 2.30 3i6eE1 GLU 38 HB3 0.30 -0.01 0.12 -0.04 1.99 2.36 3i6eE1 GLU 38 HG2 0.11 0.16 0.14 -0.04 2.34 2.71 3i6eE1 GLU 38 HG3 0.08 -0.01 -0.02 -0.04 2.34 2.36 3i6eE1 ILE 39 H 0.15 0.45 0.32 -0.55 8.25 8.61 3i6eE1 ILE 39 HA 0.09 0.15 0.89 -0.75 4.18 4.56 3i6eE1 ILE 39 HB 0.05 0.01 0.11 -0.04 1.89 2.02 3i6eE1 ILE 39 HG12 0.04 0.08 -0.06 -0.04 1.49 1.51 3i6eE1 ILE 39 HG13 0.08 -0.01 -0.30 -0.04 1.21 0.94 3i6eE1 ILE 39 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.65 3i6eE1 ILE 39 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.67 3i6eE1 VAL 40 H 0.08 0.60 0.39 -0.55 8.24 8.76 3i6eE1 VAL 40 HA 0.21 0.35 1.22 -0.75 4.13 5.15 3i6eE1 VAL 40 HB 0.08 -0.12 0.12 -0.04 2.12 2.15 3i6eE1 VAL 40 HG13 0.14 0.01 -0.18 -0.04 0.97 0.91 3i6eE1 VAL 40 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 3i6eE1 VAL 41 H 0.32 0.72 0.41 -0.55 8.24 9.14 3i6eE1 VAL 41 HA 0.18 0.19 1.20 -0.75 4.13 4.94 3i6eE1 VAL 41 HB 0.33 0.04 0.11 -0.04 2.12 2.56 3i6eE1 VAL 41 HG13 0.21 0.00 -0.12 -0.04 0.97 1.03 3i6eE1 VAL 41 HG23 0.05 -0.03 -0.14 -0.04 0.95 0.79 3i6eE1 LEU 42 H 0.23 0.73 0.42 -0.55 8.37 9.21 3i6eE1 LEU 42 HA 0.18 0.36 1.12 -0.75 4.35 5.25 3i6eE1 LEU 42 HB2 0.05 -0.02 -0.12 -0.04 1.64 1.51 3i6eE1 LEU 42 HB3 0.09 -0.07 0.01 -0.04 1.64 1.62 3i6eE1 LEU 42 HG 0.01 0.01 -0.48 -0.04 1.64 1.13 3i6eE1 LEU 42 HD13 -0.04 0.04 -0.09 -0.04 0.93 0.80 3i6eE1 LEU 42 HD23 0.00 0.01 -0.26 -0.04 0.89 0.61 3i6eE1 ARG 43 H 0.07 0.62 0.35 -0.55 8.46 8.95 3i6eE1 ARG 43 HA -0.30 0.32 1.12 -0.75 4.34 4.73 3i6eE1 ARG 43 HB2 0.43 -0.05 -0.12 -0.04 1.90 2.11 3i6eE1 ARG 43 HB3 0.16 -0.07 0.08 -0.04 1.80 1.94 3i6eE1 ARG 43 HG2 -0.52 0.13 -0.03 -0.04 1.67 1.22 3i6eE1 ARG 43 HG3 -1.22 -0.06 -0.07 -0.04 1.67 0.28 3i6eE1 ARG 43 HD2 -0.03 -0.04 -0.29 -0.04 3.22 2.82 3i6eE1 ARG 43 HD3 -0.07 0.04 -0.16 -0.04 3.22 2.99 3i6eE1 LEU 44 H -0.22 0.64 0.38 -0.55 8.37 8.63 3i6eE1 LEU 44 HA -0.09 0.42 1.12 -0.75 4.35 5.05 3i6eE1 LEU 44 HB2 -0.08 -0.06 0.04 -0.04 1.64 1.49 3i6eE1 LEU 44 HB3 -0.06 0.05 0.01 -0.04 1.64 1.59 3i6eE1 LEU 44 HG -0.05 -0.10 -0.23 -0.04 1.64 1.23 3i6eE1 LEU 44 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 3i6eE1 LEU 44 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 3i6eE1 VAL 45 H -0.06 0.42 0.31 -0.55 8.24 8.36 3i6eE1 VAL 45 HA -0.06 0.35 1.09 -0.75 4.13 4.75 3i6eE1 VAL 45 HB -0.04 -0.11 0.03 -0.04 2.12 1.96 3i6eE1 VAL 45 HG13 -0.02 0.10 -0.13 -0.04 0.97 0.88 3i6eE1 VAL 45 HG23 -0.05 -0.00 -0.25 -0.04 0.95 0.61 3i6eE1 ALA 46 H -0.03 0.60 0.16 -0.55 8.40 8.58 3i6eE1 ALA 46 HA -0.03 0.30 0.91 -0.75 4.34 4.77 3i6eE1 ALA 46 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.31 3i6eE1 GLU 47 H -0.02 0.38 0.24 -0.55 8.60 8.66 3i6eE1 GLU 47 HA -0.01 0.10 0.36 -0.75 4.29 3.98 3i6eE1 GLU 47 HB2 -0.01 -0.09 0.16 -0.04 2.09 2.10 3i6eE1 GLU 47 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 3i6eE1 GLU 47 HG2 -0.01 0.09 0.09 -0.04 2.34 2.47 3i6eE1 GLU 47 HG3 -0.02 0.05 0.31 -0.04 2.34 2.64 3i6eE1 GLY 48 H -0.01 0.03 -0.12 -0.55 8.43 7.78 3i6eE1 GLY 48 HA2 -0.01 0.10 0.39 -0.51 4.01 3.99 3i6eE1 GLY 48 HA3 -0.01 -0.00 0.30 -0.51 4.01 3.78 3i6eE1 GLY 49 H -0.01 0.46 -0.60 -0.55 8.43 7.73 3i6eE1 GLY 49 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 3i6eE1 GLY 49 HA3 -0.00 0.18 0.80 -0.51 4.01 4.48 3i6eE1 ALA 50 H -0.01 -0.03 -0.21 -0.55 8.40 7.60 3i6eE1 ALA 50 HA -0.00 0.09 0.39 -0.75 4.34 4.07 3i6eE1 ALA 50 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 3i6eE1 GLU 51 H -0.00 0.16 0.22 -0.55 8.60 8.44 3i6eE1 GLU 51 HA -0.09 0.36 1.20 -0.75 4.29 5.00 3i6eE1 GLU 51 HB2 -0.00 -0.08 0.03 -0.04 2.09 2.00 3i6eE1 GLU 51 HB3 -0.24 -0.01 0.04 -0.04 1.99 1.74 3i6eE1 GLU 51 HG2 -0.03 0.08 -0.20 -0.04 2.34 2.15 3i6eE1 GLU 51 HG3 0.01 0.05 -0.09 -0.04 2.34 2.27 3i6eE1 GLY 52 H -0.21 0.67 0.39 -0.55 8.43 8.74 3i6eE1 GLY 52 HA2 -0.03 0.09 0.87 -0.51 4.01 4.44 3i6eE1 GLY 52 HA3 -0.07 0.15 0.39 -0.51 4.01 3.97 3i6eE1 PHE 53 H 0.14 0.15 0.25 -0.55 8.34 8.33 3i6eE1 PHE 53 HA 0.06 0.45 1.22 -0.75 4.62 5.59 3i6eE1 PHE 53 HB2 -0.00 -0.03 0.15 -0.04 3.15 3.23 3i6eE1 PHE 53 HB3 0.00 -0.05 0.03 -0.04 3.06 3.01 3i6eE1 PHE 53 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 3i6eE1 PHE 53 HE2 -0.02 0.04 -0.11 -0.04 7.38 7.25 3i6eE1 PHE 53 HZ 0.02 0.05 -0.09 -0.04 7.32 7.26 3i6eE1 GLY 54 H 0.21 0.64 0.40 -0.55 8.43 9.14 3i6eE1 GLY 54 HA2 0.07 0.09 0.75 -0.51 4.01 4.40 3i6eE1 GLY 54 HA3 0.07 0.29 0.37 -0.51 4.01 4.23 3i6eE1 GLU 55 H 0.03 0.21 0.12 -0.55 8.60 8.42 3i6eE1 GLU 55 HA 0.07 0.36 1.18 -0.75 4.29 5.15 3i6eE1 GLU 55 HB2 -0.01 -0.05 -0.14 -0.04 2.09 1.85 3i6eE1 GLU 55 HB3 -0.03 -0.07 -0.03 -0.04 1.99 1.82 3i6eE1 GLU 55 HG2 0.01 0.10 -0.33 -0.04 2.34 2.08 3i6eE1 GLU 55 HG3 0.01 0.13 -0.05 -0.04 2.34 2.39 3i6eE1 ALA 56 H 0.06 0.80 0.35 -0.55 8.40 9.07 3i6eE1 ALA 56 HA 0.05 0.14 0.75 -0.75 4.34 4.53 3i6eE1 ALA 56 HB3 0.06 -0.02 -0.13 -0.04 1.41 1.28 3i6eE1 SER 57 H 0.06 0.13 -0.03 -0.55 8.46 8.07 3i6eE1 SER 57 HA 0.09 0.33 0.98 -0.75 4.49 5.13 3i6eE1 SER 57 HB2 0.05 -0.12 0.03 -0.04 3.95 3.86 3i6eE1 SER 57 HB3 0.07 0.29 -0.20 -0.04 3.93 4.05 3i6eE1 PRO 58 HA 0.18 -0.04 0.45 -0.51 4.44 4.52 3i6eE1 PRO 58 HB2 0.11 0.31 -0.34 -0.04 2.28 2.31 3i6eE1 PRO 58 HB3 0.10 -0.08 -0.23 -0.04 2.02 1.77 3i6eE1 PRO 58 HG2 0.10 0.11 -0.00 -0.04 2.03 2.20 3i6eE1 PRO 58 HG3 0.04 -0.06 -0.17 -0.04 2.03 1.80 3i6eE1 PRO 58 HD2 0.09 0.28 0.14 -0.04 3.68 4.15 3i6eE1 PRO 58 HD3 0.08 -0.03 -0.34 -0.04 3.65 3.32 3i6eE1 TRP 59 H 0.33 0.06 0.17 -0.55 7.97 7.98 3i6eE1 TRP 59 HA 0.06 0.24 0.89 -0.75 4.62 5.05 3i6eE1 TRP 59 HB2 0.07 0.07 0.09 -0.04 3.23 3.43 3i6eE1 TRP 59 HB3 0.09 -0.21 0.30 -0.04 3.23 3.37 3i6eE1 TRP 59 HD1 -0.91 -0.02 0.03 -0.04 7.22 6.28 3i6eE1 TRP 59 HE1 -0.98 0.11 -0.02 -0.04 10.20 9.28 3i6eE1 TRP 59 HE3 0.11 0.11 0.20 -0.04 7.59 7.97 3i6eE1 TRP 59 HZ2 -0.07 0.07 0.00 -0.04 7.44 7.41 3i6eE1 TRP 59 HZ3 -0.04 0.07 0.07 -0.04 7.13 7.20 3i6eE1 TRP 59 HH2 -0.07 0.07 0.02 -0.04 7.19 7.17 3i6eE1 ALA 60 H -0.14 0.26 0.03 -0.55 8.40 8.00 3i6eE1 ALA 60 HA -0.09 0.02 -0.07 -0.75 4.34 3.44 3i6eE1 ALA 60 HB3 -0.28 0.03 0.06 -0.04 1.41 1.17 3i6eE1 VAL 61 H -0.94 0.06 -0.21 -0.55 8.24 6.60 3i6eE1 VAL 61 HA -0.12 0.15 0.51 -0.75 4.13 3.91 3i6eE1 VAL 61 HB -0.04 0.06 0.06 -0.04 2.12 2.16 3i6eE1 VAL 61 HG13 -0.34 -0.00 0.00 -0.04 0.97 0.59 3i6eE1 VAL 61 HG23 -1.13 -0.01 -0.07 -0.04 0.95 -0.29 3i6eE1 PHE 62 H -0.05 0.23 -0.14 -0.55 8.34 7.83 3i6eE1 PHE 62 HA 0.13 0.27 1.02 -0.75 4.62 5.29 3i6eE1 PHE 62 HB2 0.50 -0.13 0.20 -0.04 3.15 3.67 3i6eE1 PHE 62 HB3 0.28 0.01 -0.00 -0.04 3.06 3.32 3i6eE1 PHE 62 HD2 0.23 0.08 -0.40 -0.04 7.28 7.14 3i6eE1 PHE 62 HE2 0.19 0.02 -0.07 -0.04 7.38 7.49 3i6eE1 PHE 62 HZ 0.27 0.30 -0.02 -0.04 7.32 7.83 3i6eE1 THR 63 H 0.41 0.07 0.23 -0.55 8.28 8.44 3i6eE1 THR 63 HA 0.36 0.19 0.61 -0.75 4.39 4.80 3i6eE1 THR 63 HB 0.23 -0.04 0.04 -0.04 4.32 4.50 3i6eE1 THR 63 HG23 0.22 0.01 -0.02 -0.04 1.22 1.39 3i6eE1 GLY 64 H 0.13 0.32 -0.15 -0.55 8.43 8.17 3i6eE1 GLY 64 HA2 0.02 0.17 0.24 -0.51 4.01 3.93 3i6eE1 GLY 64 HA3 0.06 0.09 0.69 -0.51 4.01 4.34 3i6eE1 THR 65 H 0.02 0.15 0.14 -0.55 8.28 8.04 3i6eE1 THR 65 HA 0.01 0.20 0.62 -0.75 4.39 4.47 3i6eE1 THR 65 HB 0.01 0.06 0.16 -0.04 4.32 4.51 3i6eE1 THR 65 HG23 -0.02 0.05 0.05 -0.04 1.22 1.25 3i6eE1 PRO 66 HA -0.03 0.05 0.43 -0.51 4.44 4.39 3i6eE1 PRO 66 HB2 -0.61 0.09 -0.05 -0.04 2.28 1.66 3i6eE1 PRO 66 HB3 -0.04 0.13 0.01 -0.04 2.02 2.08 3i6eE1 PRO 66 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3i6eE1 PRO 66 HG3 0.12 0.16 0.08 -0.04 2.03 2.35 3i6eE1 PRO 66 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 3i6eE1 PRO 66 HD3 0.05 0.22 0.17 -0.04 3.65 4.05 3i6eE1 GLU 67 H -0.00 0.15 -0.17 -0.55 8.60 8.03 3i6eE1 GLU 67 HA 0.02 0.13 0.40 -0.75 4.29 4.08 3i6eE1 GLU 67 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 3i6eE1 GLU 67 HB3 0.04 0.08 -0.01 -0.04 1.99 2.07 3i6eE1 GLU 67 HG2 0.05 0.09 0.01 -0.04 2.34 2.45 3i6eE1 GLU 67 HG3 0.09 0.04 -0.00 -0.04 2.34 2.43 3i6eE1 ALA 68 H 0.04 0.06 -0.36 -0.55 8.40 7.59 3i6eE1 ALA 68 HA 0.06 0.15 0.48 -0.75 4.34 4.27 3i6eE1 ALA 68 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 3i6eE1 SER 69 H 0.05 0.38 -0.12 -0.55 8.46 8.22 3i6eE1 SER 69 HA 0.06 0.07 0.40 -0.75 4.49 4.27 3i6eE1 SER 69 HB2 0.05 0.11 0.07 -0.04 3.95 4.14 3i6eE1 SER 69 HB3 0.05 0.00 -0.07 -0.04 3.93 3.87 3i6eE1 TYR 70 H 0.14 0.46 -0.31 -0.55 8.29 8.04 3i6eE1 TYR 70 HA 0.02 0.01 0.36 -0.75 4.56 4.20 3i6eE1 TYR 70 HB2 -0.06 0.08 0.07 -0.04 3.06 3.11 3i6eE1 TYR 70 HB3 0.01 0.06 0.11 -0.04 2.98 3.12 3i6eE1 TYR 70 HD2 0.05 0.01 -0.24 -0.04 7.15 6.92 3i6eE1 TYR 70 HE2 0.03 0.02 -0.23 -0.04 6.85 6.62 3i6eE1 ALA 71 H 0.22 0.47 -0.14 -0.55 8.40 8.40 3i6eE1 ALA 71 HA 0.18 0.02 0.38 -0.75 4.34 4.17 3i6eE1 ALA 71 HB3 0.20 0.04 0.10 -0.04 1.41 1.70 3i6eE1 ALA 72 H 0.11 0.55 -0.20 -0.55 8.40 8.30 3i6eE1 ALA 72 HA 0.19 0.04 0.33 -0.75 4.34 4.14 3i6eE1 ALA 72 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 3i6eE1 LEU 73 H 0.00 0.43 -0.29 -0.55 8.37 7.97 3i6eE1 LEU 73 HA -0.01 0.00 0.39 -0.75 4.35 3.98 3i6eE1 LEU 73 HB2 -0.15 0.12 0.14 -0.04 1.64 1.71 3i6eE1 LEU 73 HB3 -0.11 -0.02 -0.11 -0.04 1.64 1.36 3i6eE1 LEU 73 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 3i6eE1 LEU 73 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3i6eE1 LEU 73 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 3i6eE1 ASP 74 H -0.18 0.73 0.07 -0.55 8.40 8.47 3i6eE1 ASP 74 HA -0.16 0.02 0.34 -0.75 4.63 4.08 3i6eE1 ASP 74 HB2 -0.50 -0.02 0.06 -0.04 2.71 2.22 3i6eE1 ASP 74 HB3 -0.04 -0.03 0.06 -0.04 2.70 2.64 3i6eE1 ARG 75 H -0.01 0.61 -0.07 -0.55 8.46 8.43 3i6eE1 ARG 75 HA -0.16 0.24 1.10 -0.75 4.34 4.77 3i6eE1 ARG 75 HB2 -0.15 -0.06 -0.01 -0.04 1.90 1.65 3i6eE1 ARG 75 HB3 -0.29 0.04 0.09 -0.04 1.80 1.60 3i6eE1 ARG 75 HG2 -1.05 0.05 -0.32 -0.04 1.67 0.31 3i6eE1 ARG 75 HG3 -0.33 0.00 0.04 -0.04 1.67 1.33 3i6eE1 ARG 75 HD2 -0.17 -0.03 -0.02 -0.04 3.22 2.96 3i6eE1 ARG 75 HD3 -0.38 -0.03 -0.04 -0.04 3.22 2.73 3i6eE1 TYR 76 H 0.12 0.29 0.10 -0.55 8.29 8.25 3i6eE1 TYR 76 HA -0.01 0.16 0.77 -0.75 4.56 4.73 3i6eE1 TYR 76 HB2 -0.01 0.07 0.15 -0.04 3.06 3.24 3i6eE1 TYR 76 HB3 -0.01 0.12 0.01 -0.04 2.98 3.05 3i6eE1 TYR 76 HD2 0.00 0.11 -0.03 -0.04 7.15 7.19 3i6eE1 TYR 76 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 3i6eE1 LEU 77 H 0.07 0.48 0.20 -0.55 8.37 8.57 3i6eE1 LEU 77 HA 0.03 0.15 0.73 -0.75 4.35 4.52 3i6eE1 LEU 77 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 3i6eE1 LEU 77 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 3i6eE1 LEU 77 HG 0.07 0.12 -0.21 -0.04 1.64 1.57 3i6eE1 LEU 77 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.64 3i6eE1 LEU 77 HD23 0.03 0.05 -0.11 -0.04 0.89 0.82 3i6eE1 ARG 78 H -0.03 0.29 -0.19 -0.55 8.46 7.98 3i6eE1 ARG 78 HA -0.05 -0.08 0.32 -0.75 4.34 3.78 3i6eE1 ARG 78 HB2 -0.08 0.11 0.08 -0.04 1.90 1.98 3i6eE1 ARG 78 HB3 -0.07 0.12 -0.04 -0.04 1.80 1.77 3i6eE1 ARG 78 HG2 -0.06 -0.03 -0.24 -0.04 1.67 1.30 3i6eE1 ARG 78 HG3 -0.07 -0.12 0.01 -0.04 1.67 1.45 3i6eE1 ARG 78 HD2 -0.07 0.08 0.06 -0.04 3.22 3.25 3i6eE1 ARG 78 HD3 -0.06 -0.08 0.01 -0.04 3.22 3.04 3i6eE1 PRO 79 HA -0.03 0.04 0.39 -0.51 4.44 4.34 3i6eE1 PRO 79 HB2 -0.02 0.07 -0.05 -0.04 2.28 2.23 3i6eE1 PRO 79 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 3i6eE1 PRO 79 HG2 -0.07 0.12 0.07 -0.04 2.03 2.10 3i6eE1 PRO 79 HG3 -0.06 -0.03 0.03 -0.04 2.03 1.92 3i6eE1 PRO 79 HD2 -0.04 0.16 -0.53 -0.04 3.68 3.23 3i6eE1 PRO 79 HD3 -0.07 0.10 -0.14 -0.04 3.65 3.50 3i6eE1 LEU 80 H -0.01 0.22 -0.55 -0.55 8.37 7.49 3i6eE1 LEU 80 HA -0.01 0.07 0.47 -0.75 4.35 4.13 3i6eE1 LEU 80 HB2 0.01 0.04 0.06 -0.04 1.64 1.72 3i6eE1 LEU 80 HB3 0.00 0.09 0.06 -0.04 1.64 1.75 3i6eE1 LEU 80 HG 0.00 -0.04 -0.02 -0.04 1.64 1.53 3i6eE1 LEU 80 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 3i6eE1 LEU 80 HD23 0.01 -0.04 -0.19 -0.04 0.89 0.64 3i6eE1 VAL 81 H -0.02 0.34 -0.20 -0.55 8.24 7.81 3i6eE1 VAL 81 HA -0.02 0.11 0.80 -0.75 4.13 4.28 3i6eE1 VAL 81 HB -0.03 0.03 0.01 -0.04 2.12 2.09 3i6eE1 VAL 81 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 3i6eE1 VAL 81 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 3i6eE1 ILE 82 H -0.03 0.52 0.08 -0.55 8.25 8.27 3i6eE1 ILE 82 HA -0.03 -0.01 0.36 -0.75 4.18 3.75 3i6eE1 ILE 82 HB -0.03 0.06 0.08 -0.04 1.89 1.95 3i6eE1 ILE 82 HG12 -0.04 0.18 0.09 -0.04 1.49 1.67 3i6eE1 ILE 82 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.05 3i6eE1 ILE 82 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3i6eE1 ILE 82 HD13 -0.05 -0.02 -0.25 -0.04 0.88 0.52 3i6eE1 GLY 83 H -0.02 0.68 0.35 -0.55 8.43 8.89 3i6eE1 GLY 83 HA2 -0.02 -0.07 0.38 -0.51 4.01 3.80 3i6eE1 GLY 83 HA3 -0.02 0.12 0.62 -0.51 4.01 4.22 3i6eE1 ARG 84 H -0.02 0.49 -0.37 -0.55 8.46 8.01 3i6eE1 ARG 84 HA -0.01 0.05 0.51 -0.75 4.34 4.13 3i6eE1 ARG 84 HB2 -0.02 0.04 0.05 -0.04 1.90 1.94 3i6eE1 ARG 84 HB3 -0.01 -0.11 0.08 -0.04 1.80 1.72 3i6eE1 ARG 84 HG2 -0.01 0.08 -0.28 -0.04 1.67 1.41 3i6eE1 ARG 84 HG3 -0.01 0.17 0.14 -0.04 1.67 1.94 3i6eE1 ARG 84 HD2 -0.01 -0.06 -0.08 -0.04 3.22 3.03 3i6eE1 ARG 84 HD3 -0.01 0.06 -0.04 -0.04 3.22 3.19 3i6eE1 ARG 85 H -0.01 0.08 0.17 -0.55 8.46 8.15 3i6eE1 ARG 85 HA -0.01 0.36 0.74 -0.75 4.34 4.67 3i6eE1 ARG 85 HB2 -0.01 -0.11 0.14 -0.04 1.90 1.88 3i6eE1 ARG 85 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 3i6eE1 ARG 85 HG2 -0.01 0.38 -0.05 -0.04 1.67 1.95 3i6eE1 ARG 85 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3i6eE1 ARG 85 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.16 3i6eE1 ARG 85 HD3 -0.01 -0.07 0.06 -0.04 3.22 3.16 3i6eE1 VAL 86 H -0.02 0.61 0.18 -0.55 8.24 8.47 3i6eE1 VAL 86 HA -0.02 0.00 0.30 -0.75 4.13 3.66 3i6eE1 VAL 86 HB -0.02 0.10 0.11 -0.04 2.12 2.27 3i6eE1 VAL 86 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 3i6eE1 VAL 86 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.81 3i6eE1 GLY 87 H -0.01 0.38 -0.25 -0.55 8.43 8.00 3i6eE1 GLY 87 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 3i6eE1 GLY 87 HA3 -0.01 0.04 0.24 -0.51 4.01 3.77 3i6eE1 ASP 88 H -0.01 0.64 -0.34 -0.55 8.40 8.14 3i6eE1 ASP 88 HA -0.00 0.16 0.80 -0.75 4.63 4.83 3i6eE1 ASP 88 HB2 -0.01 0.14 0.14 -0.04 2.71 2.95 3i6eE1 ASP 88 HB3 -0.00 -0.10 0.22 -0.04 2.70 2.77 3i6eE1 ARG 89 H -0.01 0.31 -0.53 -0.55 8.46 7.69 3i6eE1 ARG 89 HA -0.00 0.06 0.31 -0.75 4.34 3.95 3i6eE1 ARG 89 HB2 -0.01 0.21 0.09 -0.04 1.90 2.16 3i6eE1 ARG 89 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 3i6eE1 ARG 89 HG2 0.00 -0.05 -0.21 -0.04 1.67 1.37 3i6eE1 ARG 89 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 3i6eE1 ARG 89 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3i6eE1 ARG 89 HD3 -0.01 0.08 -0.14 -0.04 3.22 3.12 3i6eE1 VAL 90 H 0.00 0.20 -0.16 -0.55 8.24 7.73 3i6eE1 VAL 90 HA 0.01 0.03 0.36 -0.75 4.13 3.77 3i6eE1 VAL 90 HB 0.01 -0.00 0.04 -0.04 2.12 2.12 3i6eE1 VAL 90 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 3i6eE1 VAL 90 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3i6eE1 ALA 91 H 0.00 0.15 -0.20 -0.55 8.40 7.80 3i6eE1 ALA 91 HA 0.00 0.04 0.44 -0.75 4.34 4.07 3i6eE1 ALA 91 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3i6eE1 ILE 92 H -0.00 0.61 -0.07 -0.55 8.25 8.24 3i6eE1 ILE 92 HA 0.00 0.08 0.39 -0.75 4.18 3.89 3i6eE1 ILE 92 HB -0.00 0.04 0.12 -0.04 1.89 2.01 3i6eE1 ILE 92 HG12 -0.01 0.09 0.02 -0.04 1.49 1.55 3i6eE1 ILE 92 HG13 -0.00 0.12 0.02 -0.04 1.21 1.30 3i6eE1 ILE 92 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 3i6eE1 ILE 92 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 3i6eE1 MET 93 H 0.01 0.70 -0.07 -0.55 8.47 8.56 3i6eE1 MET 93 HA 0.01 0.01 0.43 -0.75 4.52 4.22 3i6eE1 MET 93 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 3i6eE1 MET 93 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 3i6eE1 MET 93 HG2 0.01 0.12 0.03 -0.04 2.63 2.75 3i6eE1 MET 93 HG3 0.01 -0.12 0.02 -0.04 2.56 2.44 3i6eE1 MET 93 HE3 0.01 0.00 -0.24 -0.04 2.10 1.82 3i6eE1 ASP 94 H 0.01 0.54 -0.14 -0.55 8.40 8.26 3i6eE1 ASP 94 HA 0.01 -0.02 0.45 -0.75 4.63 4.32 3i6eE1 ASP 94 HB2 0.01 0.08 0.16 -0.04 2.71 2.92 3i6eE1 ASP 94 HB3 0.01 0.10 0.20 -0.04 2.70 2.96 3i6eE1 GLU 95 H 0.00 0.64 -0.10 -0.55 8.60 8.59 3i6eE1 GLU 95 HA 0.00 0.00 0.43 -0.75 4.29 3.97 3i6eE1 GLU 95 HB2 0.00 0.15 0.17 -0.04 2.09 2.37 3i6eE1 GLU 95 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 3i6eE1 GLU 95 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 3i6eE1 GLU 95 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 3i6eE1 ALA 96 H 0.01 0.61 -0.07 -0.55 8.40 8.41 3i6eE1 ALA 96 HA 0.01 0.02 0.38 -0.75 4.34 4.00 3i6eE1 ALA 96 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3i6eE1 ALA 97 H 0.01 0.48 -0.29 -0.55 8.40 8.06 3i6eE1 ALA 97 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3i6eE1 ALA 97 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 3i6eE1 ARG 98 H -0.00 0.31 -0.29 -0.55 8.46 7.92 3i6eE1 ARG 98 HA -0.03 0.09 0.66 -0.75 4.34 4.31 3i6eE1 ARG 98 HB2 -0.00 0.11 0.08 -0.04 1.90 2.04 3i6eE1 ARG 98 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 3i6eE1 ARG 98 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 3i6eE1 ARG 98 HG3 -0.01 0.08 0.00 -0.04 1.67 1.71 3i6eE1 ARG 98 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 3i6eE1 ARG 98 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3i6eE1 ALA 99 H 0.00 0.34 -0.16 -0.55 8.40 8.03 3i6eE1 ALA 99 HA 0.02 0.01 0.42 -0.75 4.34 4.03 3i6eE1 ALA 99 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3i6eE1 VAL 100 H -0.03 0.39 -0.41 -0.55 8.24 7.64 3i6eE1 VAL 100 HA -0.14 0.03 0.55 -0.75 4.13 3.82 3i6eE1 VAL 100 HB -0.06 0.07 -0.24 -0.04 2.12 1.85 3i6eE1 VAL 100 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 3i6eE1 VAL 100 HG23 -0.25 0.00 -0.06 -0.04 0.95 0.60 3i6eE1 ALA 101 H -0.16 0.07 0.07 -0.55 8.40 7.83 3i6eE1 ALA 101 HA -0.22 0.17 0.60 -0.75 4.34 4.13 3i6eE1 ALA 101 HB3 -0.34 -0.01 0.07 -0.04 1.41 1.08 3i6eE1 HIS 102 H -0.34 0.13 0.17 -0.55 8.41 7.83 3i6eE1 HIS 102 HA 0.01 0.02 0.34 -0.75 4.63 4.25 3i6eE1 HIS 102 HB2 -0.01 0.16 0.09 -0.04 3.26 3.46 3i6eE1 HIS 102 HB3 0.02 -0.05 0.26 -0.04 3.20 3.38 3i6eE1 HIS 102 HD2 -0.06 0.01 0.07 -0.04 6.97 6.94 3i6eE1 HIS 102 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 3i6eE1 CYS 103 H 0.18 0.15 0.20 -0.55 8.50 8.49 3i6eE1 CYS 103 HA 0.10 -0.10 0.33 -0.75 4.58 4.16 3i6eE1 CYS 103 HB2 0.04 0.35 -0.21 -0.04 2.97 3.10 3i6eE1 CYS 103 HB3 0.06 -0.20 0.13 -0.04 2.97 2.92 3i6eE1 THR 104 H 0.16 0.15 -0.16 -0.55 8.28 7.89 3i6eE1 THR 104 HA 0.09 0.21 0.34 -0.75 4.39 4.27 3i6eE1 THR 104 HB 0.14 -0.04 -0.19 -0.04 4.32 4.19 3i6eE1 THR 104 HG23 0.20 0.02 -0.05 -0.04 1.22 1.36 3i6eE1 GLU 105 H 0.11 0.02 -0.32 -0.55 8.60 7.86 3i6eE1 GLU 105 HA 0.07 0.08 0.47 -0.75 4.29 4.16 3i6eE1 GLU 105 HB2 0.08 0.02 -0.08 -0.04 2.09 2.07 3i6eE1 GLU 105 HB3 0.08 -0.22 -0.05 -0.04 1.99 1.76 3i6eE1 GLU 105 HG2 0.12 -0.02 -0.31 -0.04 2.34 2.09 3i6eE1 GLU 105 HG3 0.11 0.21 -0.05 -0.04 2.34 2.58 3i6eE1 ALA 106 H 0.07 0.14 -0.21 -0.55 8.40 7.85 3i6eE1 ALA 106 HA 0.04 0.01 0.33 -0.75 4.34 3.97 3i6eE1 ALA 106 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 3i6eE1 LYS 107 H 0.05 0.43 -0.30 -0.55 8.42 8.04 3i6eE1 LYS 107 HA 0.03 0.05 0.36 -0.75 4.32 4.00 3i6eE1 LYS 107 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 3i6eE1 LYS 107 HB3 0.03 0.11 0.03 -0.04 1.79 1.93 3i6eE1 LYS 107 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.30 3i6eE1 LYS 107 HG3 0.04 0.01 -0.03 -0.04 1.46 1.43 3i6eE1 LYS 107 HD2 0.05 -0.12 -0.10 -0.04 1.69 1.48 3i6eE1 LYS 107 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 3i6eE1 LYS 107 HE2 0.01 0.16 -0.05 -0.04 2.99 3.07 3i6eE1 LYS 107 HE3 0.02 -0.04 -0.12 -0.04 2.99 2.81 3i6eE1 ALA 108 H 0.05 0.38 -0.42 -0.55 8.40 7.86 3i6eE1 ALA 108 HA 0.03 -0.03 0.14 -0.75 4.34 3.73 3i6eE1 ALA 108 HB3 0.04 0.06 -0.03 -0.04 1.41 1.44 3i6eE1 ALA 109 H 0.04 0.51 -0.30 -0.55 8.40 8.10 3i6eE1 ALA 109 HA 0.04 -0.10 0.30 -0.75 4.34 3.82 3i6eE1 ALA 109 HB3 0.05 0.04 -0.32 -0.04 1.41 1.14 3i6eE1 LEU 110 H 0.02 0.59 -0.27 -0.55 8.37 8.17 3i6eE1 LEU 110 HA 0.01 0.00 0.29 -0.75 4.35 3.89 3i6eE1 LEU 110 HB2 0.01 0.03 0.00 -0.04 1.64 1.64 3i6eE1 LEU 110 HB3 0.01 0.14 0.09 -0.04 1.64 1.85 3i6eE1 LEU 110 HG 0.00 -0.02 -0.28 -0.04 1.64 1.30 3i6eE1 LEU 110 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3i6eE1 LEU 110 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 3i6eE1 ASP 111 H 0.02 0.61 -0.19 -0.55 8.40 8.29 3i6eE1 ASP 111 HA 0.01 0.05 0.39 -0.75 4.63 4.32 3i6eE1 ASP 111 HB2 0.02 0.26 0.17 -0.04 2.71 3.12 3i6eE1 ASP 111 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 3i6eE1 SER 112 H 0.02 0.54 -0.29 -0.55 8.46 8.18 3i6eE1 SER 112 HA 0.01 -0.00 0.45 -0.75 4.49 4.19 3i6eE1 SER 112 HB2 0.03 0.03 0.27 -0.04 3.95 4.24 3i6eE1 SER 112 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 3i6eE1 ALA 113 H 0.02 0.57 -0.21 -0.55 8.40 8.23 3i6eE1 ALA 113 HA 0.01 0.05 0.17 -0.75 4.34 3.81 3i6eE1 ALA 113 HB3 -0.01 0.03 -0.20 -0.04 1.41 1.19 3i6eE1 LEU 114 H -0.01 0.58 -0.19 -0.55 8.37 8.20 3i6eE1 LEU 114 HA -0.03 0.03 0.40 -0.75 4.35 4.00 3i6eE1 LEU 114 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 3i6eE1 LEU 114 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 3i6eE1 LEU 114 HG -0.01 0.13 -0.01 -0.04 1.64 1.71 3i6eE1 LEU 114 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 3i6eE1 LEU 114 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 3i6eE1 LEU 115 H -0.02 0.47 -0.22 -0.55 8.37 8.06 3i6eE1 LEU 115 HA -0.04 0.10 0.53 -0.75 4.35 4.19 3i6eE1 LEU 115 HB2 -0.03 0.08 0.19 -0.04 1.64 1.84 3i6eE1 LEU 115 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 3i6eE1 LEU 115 HG -0.01 0.02 0.04 -0.04 1.64 1.65 3i6eE1 LEU 115 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3i6eE1 LEU 115 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 3i6eE1 ASP 116 H -0.03 0.59 -0.06 -0.55 8.40 8.36 3i6eE1 ASP 116 HA -0.07 -0.09 0.51 -0.75 4.63 4.23 3i6eE1 ASP 116 HB2 0.00 0.23 0.32 -0.04 2.71 3.22 3i6eE1 ASP 116 HB3 0.00 -0.00 0.35 -0.04 2.70 3.02 3i6eE1 LEU 117 H -0.03 0.66 -0.16 -0.55 8.37 8.28 3i6eE1 LEU 117 HA -0.03 0.08 0.21 -0.75 4.35 3.85 3i6eE1 LEU 117 HB2 -0.05 0.04 0.04 -0.04 1.64 1.63 3i6eE1 LEU 117 HB3 -0.04 0.12 0.09 -0.04 1.64 1.77 3i6eE1 LEU 117 HG -0.03 -0.02 -0.27 -0.04 1.64 1.28 3i6eE1 LEU 117 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.50 3i6eE1 LEU 117 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 3i6eE1 ALA 118 H -0.04 0.58 -0.14 -0.55 8.40 8.26 3i6eE1 ALA 118 HA -0.03 -0.02 0.40 -0.75 4.34 3.93 3i6eE1 ALA 118 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 3i6eE1 GLY 119 H -0.06 0.49 -0.38 -0.55 8.43 7.94 3i6eE1 GLY 119 HA2 -0.10 0.07 0.45 -0.51 4.01 3.92 3i6eE1 GLY 119 HA3 -0.11 0.01 0.38 -0.51 4.01 3.79 3i6eE1 ARG 120 H -0.04 0.53 -0.07 -0.55 8.46 8.32 3i6eE1 ARG 120 HA -0.03 -0.01 0.44 -0.75 4.34 3.98 3i6eE1 ARG 120 HB2 -0.02 0.09 0.19 -0.04 1.90 2.12 3i6eE1 ARG 120 HB3 -0.01 -0.08 0.04 -0.04 1.80 1.71 3i6eE1 ARG 120 HG2 -0.01 0.21 0.14 -0.04 1.67 1.97 3i6eE1 ARG 120 HG3 0.01 0.20 0.12 -0.04 1.67 1.96 3i6eE1 ARG 120 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3i6eE1 ARG 120 HD3 -0.01 -0.03 -0.19 -0.04 3.22 2.95 3i6eE1 ILE 121 H -0.03 0.57 -0.08 -0.55 8.25 8.16 3i6eE1 ILE 121 HA -0.02 -0.01 0.40 -0.75 4.18 3.79 3i6eE1 ILE 121 HB -0.03 0.10 0.14 -0.04 1.89 2.06 3i6eE1 ILE 121 HG12 -0.03 0.18 0.03 -0.04 1.49 1.64 3i6eE1 ILE 121 HG13 -0.02 -0.08 -0.05 -0.04 1.21 1.02 3i6eE1 ILE 121 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 3i6eE1 ILE 121 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.77 3i6eE1 SER 122 H -0.04 0.46 -0.17 -0.55 8.46 8.17 3i6eE1 SER 122 HA -0.03 0.12 0.68 -0.75 4.49 4.51 3i6eE1 SER 122 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 3i6eE1 SER 122 HB3 -0.03 -0.06 0.05 -0.04 3.93 3.84 3i6eE1 ASN 123 H -0.04 0.20 -0.47 -0.55 8.53 7.67 3i6eE1 ASN 123 HA -0.04 -0.04 0.37 -0.75 4.76 4.29 3i6eE1 ASN 123 HB2 -0.02 -0.01 -0.14 -0.04 2.88 2.67 3i6eE1 ASN 123 HB3 -0.03 0.16 0.20 -0.04 2.79 3.08 3i6eE1 ASN 123 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.97 3i6eE1 ASN 123 HD22 -0.02 0.03 0.11 -0.04 7.74 7.82 3i6eE1 LEU 124 H -0.10 0.55 0.18 -0.55 8.37 8.45 3i6eE1 LEU 124 HA -0.18 0.22 0.73 -0.75 4.35 4.37 3i6eE1 LEU 124 HB2 -0.14 -0.10 -0.08 -0.04 1.64 1.28 3i6eE1 LEU 124 HB3 -0.24 0.04 -0.08 -0.04 1.64 1.32 3i6eE1 LEU 124 HG -0.08 0.16 -0.38 -0.04 1.64 1.30 3i6eE1 LEU 124 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.66 3i6eE1 LEU 124 HD23 -0.13 0.01 0.05 -0.04 0.89 0.78 3i6eE1 PRO 125 HA -0.25 0.31 0.50 -0.51 4.44 4.50 3i6eE1 PRO 125 HB2 -0.68 -0.09 -0.05 -0.04 2.28 1.42 3i6eE1 PRO 125 HB3 -0.19 0.22 -0.27 -0.04 2.02 1.74 3i6eE1 PRO 125 HG2 -1.98 -0.24 0.01 -0.04 2.03 -0.22 3i6eE1 PRO 125 HG3 -0.99 0.12 0.04 -0.04 2.03 1.15 3i6eE1 PRO 125 HD2 -0.49 0.06 0.19 -0.04 3.68 3.40 3i6eE1 PRO 125 HD3 -0.28 0.31 -0.02 -0.04 3.65 3.62 3i6eE1 VAL 126 H -0.53 0.50 0.07 -0.55 8.24 7.73 3i6eE1 VAL 126 HA -0.20 0.08 0.28 -0.75 4.13 3.54 3i6eE1 VAL 126 HB -0.84 0.04 0.04 -0.04 2.12 1.32 3i6eE1 VAL 126 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.72 3i6eE1 VAL 126 HG23 -0.25 0.01 -0.31 -0.04 0.95 0.36 3i6eE1 TRP 127 H 0.30 0.19 -0.22 -0.55 7.97 7.69 3i6eE1 TRP 127 HA 0.11 0.09 0.29 -0.75 4.62 4.36 3i6eE1 TRP 127 HB2 0.09 0.16 -0.15 -0.04 3.23 3.29 3i6eE1 TRP 127 HB3 0.17 0.03 0.08 -0.04 3.23 3.47 3i6eE1 TRP 127 HD1 0.08 -0.04 -0.01 -0.04 7.22 7.21 3i6eE1 TRP 127 HE1 0.07 0.42 0.13 -0.04 10.20 10.77 3i6eE1 TRP 127 HE3 0.05 -0.11 -0.79 -0.04 7.59 6.70 3i6eE1 TRP 127 HZ2 0.04 0.02 0.01 -0.04 7.44 7.46 3i6eE1 TRP 127 HZ3 0.03 -0.02 -0.04 -0.04 7.13 7.06 3i6eE1 TRP 127 HH2 0.03 0.01 -0.01 -0.04 7.19 7.17 3i6eE1 ALA 128 H -0.67 0.39 -0.55 -0.55 8.40 7.02 3i6eE1 ALA 128 HA 0.13 0.02 0.41 -0.75 4.34 4.15 3i6eE1 ALA 128 HB3 -0.58 0.05 0.03 -0.04 1.41 0.87 3i6eE1 LEU 129 H -0.07 0.51 -0.39 -0.55 8.37 7.88 3i6eE1 LEU 129 HA -0.01 0.14 0.70 -0.75 4.35 4.43 3i6eE1 LEU 129 HB2 -0.04 0.11 0.06 -0.04 1.64 1.73 3i6eE1 LEU 129 HB3 -0.02 -0.09 0.10 -0.04 1.64 1.60 3i6eE1 LEU 129 HG -0.12 0.09 -0.17 -0.04 1.64 1.39 3i6eE1 LEU 129 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 3i6eE1 LEU 129 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.69 3i6eE1 LEU 130 H 0.12 0.30 -0.41 -0.55 8.37 7.84 3i6eE1 LEU 130 HA 0.07 0.10 0.83 -0.75 4.35 4.60 3i6eE1 LEU 130 HB2 0.19 0.13 0.09 -0.04 1.64 2.01 3i6eE1 LEU 130 HB3 0.11 -0.00 0.16 -0.04 1.64 1.86 3i6eE1 LEU 130 HG 0.08 0.16 -0.22 -0.04 1.64 1.62 3i6eE1 LEU 130 HD13 0.14 -0.02 -0.25 -0.04 0.93 0.76 3i6eE1 LEU 130 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 3i6eE1 GLY 131 H 0.10 0.12 -0.37 -0.55 8.43 7.73 3i6eE1 GLY 131 HA2 0.08 -0.05 0.26 -0.51 4.01 3.78 3i6eE1 GLY 131 HA3 0.09 0.22 0.84 -0.51 4.01 4.65 3i6eE1 GLY 132 H 0.29 0.43 0.06 -0.55 8.43 8.67 3i6eE1 GLY 132 HA2 0.61 -0.08 0.23 -0.51 4.01 4.26 3i6eE1 GLY 132 HA3 0.21 0.19 0.87 -0.51 4.01 4.76 3i6eE1 LYS 133 H -0.12 0.13 0.11 -0.55 8.42 7.98 3i6eE1 LYS 133 HA -0.19 0.36 0.88 -0.75 4.32 4.62 3i6eE1 LYS 133 HB2 -0.68 0.08 0.05 -0.04 1.87 1.28 3i6eE1 LYS 133 HB3 -1.67 -0.07 -0.16 -0.04 1.79 -0.15 3i6eE1 LYS 133 HG2 -0.82 -0.08 0.04 -0.04 1.46 0.56 3i6eE1 LYS 133 HG3 -0.49 0.00 -0.21 -0.04 1.46 0.73 3i6eE1 LYS 133 HD2 -2.55 -0.03 -0.07 -0.04 1.69 -1.00 3i6eE1 LYS 133 HD3 -0.58 -0.03 -0.07 -0.04 1.68 0.96 3i6eE1 LYS 133 HE2 -0.45 -0.05 -0.27 -0.04 2.99 2.19 3i6eE1 LYS 133 HE3 -0.91 0.08 -0.04 -0.04 2.99 2.08 3i6eE1 CYS 134 H -0.15 0.75 0.38 -0.55 8.50 8.93 3i6eE1 CYS 134 HA -0.09 0.14 0.91 -0.75 4.58 4.79 3i6eE1 CYS 134 HB2 -0.04 -0.06 0.12 -0.04 2.97 2.96 3i6eE1 CYS 134 HB3 -0.03 0.00 -0.10 -0.04 2.97 2.80 3i6eE1 ARG 135 H -0.19 0.21 0.21 -0.55 8.46 8.14 3i6eE1 ARG 135 HA -0.10 0.08 0.68 -0.75 4.34 4.25 3i6eE1 ARG 135 HB2 -0.06 0.07 0.13 -0.04 1.90 2.00 3i6eE1 ARG 135 HB3 -0.06 0.11 -0.03 -0.04 1.80 1.78 3i6eE1 ARG 135 HG2 -0.07 0.01 -0.04 -0.04 1.67 1.53 3i6eE1 ARG 135 HG3 -0.09 -0.09 -0.05 -0.04 1.67 1.40 3i6eE1 ARG 135 HD2 -0.02 -0.03 -0.18 -0.04 3.22 2.95 3i6eE1 ARG 135 HD3 -0.03 0.17 0.00 -0.04 3.22 3.32 3i6eE1 ASP 136 H -0.09 0.14 0.17 -0.55 8.40 8.07 3i6eE1 ASP 136 HA -0.17 0.19 0.80 -0.75 4.63 4.70 3i6eE1 ASP 136 HB2 -0.06 0.00 0.06 -0.04 2.71 2.66 3i6eE1 ASP 136 HB3 -0.07 0.01 0.11 -0.04 2.70 2.70 3i6eE1 THR 137 H -0.06 0.13 0.09 -0.55 8.28 7.89 3i6eE1 THR 137 HA -0.04 0.33 0.85 -0.75 4.39 4.77 3i6eE1 THR 137 HB -0.03 0.00 -0.04 -0.04 4.32 4.22 3i6eE1 THR 137 HG23 -0.04 -0.03 -0.23 -0.04 1.22 0.89 3i6eE1 ILE 138 H -0.01 0.43 0.18 -0.55 8.25 8.30 3i6eE1 ILE 138 HA -0.01 0.25 0.83 -0.75 4.18 4.49 3i6eE1 ILE 138 HB 0.04 -0.13 -0.00 -0.04 1.89 1.76 3i6eE1 ILE 138 HG12 -0.00 0.16 -0.29 -0.04 1.49 1.31 3i6eE1 ILE 138 HG13 -0.00 -0.08 -0.60 -0.04 1.21 0.49 3i6eE1 ILE 138 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.82 3i6eE1 ILE 138 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 3i6eE1 PRO 139 HA 0.01 0.18 0.61 -0.51 4.44 4.73 3i6eE1 PRO 139 HB2 0.02 -0.05 0.05 -0.04 2.28 2.26 3i6eE1 PRO 139 HB3 0.01 0.10 0.10 -0.04 2.02 2.18 3i6eE1 PRO 139 HG2 0.01 0.10 0.05 -0.04 2.03 2.15 3i6eE1 PRO 139 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 3i6eE1 PRO 139 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 3i6eE1 PRO 139 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91 3i6eE1 LEU 140 H 0.02 0.59 0.41 -0.55 8.37 8.84 3i6eE1 LEU 140 HA -0.02 0.17 0.98 -0.75 4.35 4.73 3i6eE1 LEU 140 HB2 0.06 -0.06 -0.12 -0.04 1.64 1.49 3i6eE1 LEU 140 HB3 0.06 0.06 -0.02 -0.04 1.64 1.70 3i6eE1 LEU 140 HG 0.07 0.05 -0.49 -0.04 1.64 1.23 3i6eE1 LEU 140 HD13 0.11 -0.02 -0.31 -0.04 0.93 0.66 3i6eE1 LEU 140 HD23 0.23 -0.03 -0.21 -0.04 0.89 0.84 3i6eE1 SER 141 H -0.01 0.40 0.33 -0.55 8.46 8.64 3i6eE1 SER 141 HA -0.10 0.37 0.78 -0.75 4.49 4.78 3i6eE1 SER 141 HB2 0.00 0.08 -0.24 -0.04 3.95 3.75 3i6eE1 SER 141 HB3 0.07 -0.01 -0.15 -0.04 3.93 3.80 3i6eE1 CYS 142 H -0.29 0.55 0.21 -0.55 8.50 8.43 3i6eE1 CYS 142 HA -0.59 0.05 0.87 -0.75 4.58 4.15 3i6eE1 CYS 142 HB2 -0.30 0.01 -0.08 -0.04 2.97 2.56 3i6eE1 CYS 142 HB3 -0.46 0.07 0.05 -0.04 2.97 2.59 3i6eE1 SER 143 H -1.59 0.08 0.09 -0.55 8.46 6.49 3i6eE1 SER 143 HA -0.31 0.19 0.72 -0.75 4.49 4.33 3i6eE1 SER 143 HB2 -0.40 -0.05 0.03 -0.04 3.95 3.49 3i6eE1 SER 143 HB3 -0.18 0.03 -0.05 -0.04 3.93 3.69 3i6eE1 ILE 144 H -0.18 0.68 0.22 -0.55 8.25 8.43 3i6eE1 ILE 144 HA -0.12 0.11 0.82 -0.75 4.18 4.24 3i6eE1 ILE 144 HB -0.09 -0.03 0.15 -0.04 1.89 1.88 3i6eE1 ILE 144 HG12 -0.27 -0.00 -0.24 -0.04 1.49 0.94 3i6eE1 ILE 144 HG13 -0.20 0.06 -0.10 -0.04 1.21 0.92 3i6eE1 ILE 144 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.92 3i6eE1 ILE 144 HD13 -0.27 0.06 -0.15 -0.04 0.88 0.47 3i6eE1 ALA 145 H -0.03 0.17 0.00 -0.55 8.40 8.00 3i6eE1 ALA 145 HA 0.14 0.28 0.89 -0.75 4.34 4.90 3i6eE1 ALA 145 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 3i6eE1 ASN 146 H 0.10 0.05 -0.01 -0.55 8.53 8.13 3i6eE1 ASN 146 HA 0.04 0.20 0.55 -0.75 4.76 4.80 3i6eE1 ASN 146 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 3i6eE1 ASN 146 HB3 0.15 0.01 -0.04 -0.04 2.79 2.87 3i6eE1 ASN 146 HD21 0.06 0.04 0.03 -0.04 7.03 7.12 3i6eE1 ASN 146 HD22 0.07 0.03 -0.01 -0.04 7.74 7.79 3i6eE1 PRO 147 HA 0.38 0.09 0.38 -0.51 4.44 4.78 3i6eE1 PRO 147 HB2 0.05 0.01 0.04 -0.04 2.28 2.34 3i6eE1 PRO 147 HB3 0.11 0.07 0.10 -0.04 2.02 2.26 3i6eE1 PRO 147 HG2 0.06 -0.01 0.04 -0.04 2.03 2.07 3i6eE1 PRO 147 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3i6eE1 PRO 147 HD2 0.04 0.05 0.25 -0.04 3.68 3.98 3i6eE1 PRO 147 HD3 -0.08 0.26 0.23 -0.04 3.65 4.02 3i6eE1 ASP 148 H 0.16 0.08 -0.56 -0.55 8.40 7.53 3i6eE1 ASP 148 HA 0.17 0.19 0.81 -0.75 4.63 5.05 3i6eE1 ASP 148 HB2 0.08 0.10 0.03 -0.04 2.71 2.88 3i6eE1 ASP 148 HB3 0.09 0.00 0.16 -0.04 2.70 2.92 3i6eE1 PHE 149 H 0.46 0.30 -0.02 -0.55 8.34 8.52 3i6eE1 PHE 149 HA 0.10 0.08 0.30 -0.75 4.62 4.34 3i6eE1 PHE 149 HB2 0.13 0.08 0.07 -0.04 3.15 3.40 3i6eE1 PHE 149 HB3 0.09 0.01 0.01 -0.04 3.06 3.13 3i6eE1 PHE 149 HD2 -0.02 -0.00 -0.04 -0.04 7.28 7.17 3i6eE1 PHE 149 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.26 3i6eE1 PHE 149 HZ -0.04 0.11 -0.00 -0.04 7.32 7.34 3i6eE1 ASP 150 H 0.12 0.08 -0.36 -0.55 8.40 7.69 3i6eE1 ASP 150 HA -0.10 0.12 0.43 -0.75 4.63 4.33 3i6eE1 ASP 150 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 3i6eE1 ASP 150 HB3 0.01 0.07 -0.01 -0.04 2.70 2.72 3i6eE1 ALA 151 H 0.03 0.25 -0.13 -0.55 8.40 8.00 3i6eE1 ALA 151 HA -0.01 0.09 0.43 -0.75 4.34 4.10 3i6eE1 ALA 151 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 3i6eE1 ASP 152 H -0.07 0.23 -0.29 -0.55 8.40 7.72 3i6eE1 ASP 152 HA -0.09 0.08 0.56 -0.75 4.63 4.42 3i6eE1 ASP 152 HB2 -0.07 0.10 0.10 -0.04 2.71 2.80 3i6eE1 ASP 152 HB3 -0.11 0.04 0.01 -0.04 2.70 2.61 3i6eE1 ILE 153 H -0.33 0.40 -0.22 -0.55 8.25 7.55 3i6eE1 ILE 153 HA -0.25 0.08 0.46 -0.75 4.18 3.72 3i6eE1 ILE 153 HB -0.16 0.13 0.17 -0.04 1.89 1.99 3i6eE1 ILE 153 HG12 -0.48 -0.00 -0.00 -0.04 1.49 0.96 3i6eE1 ILE 153 HG13 -0.98 0.25 0.06 -0.04 1.21 0.50 3i6eE1 ILE 153 HG23 0.08 0.00 -0.10 -0.04 0.93 0.88 3i6eE1 ILE 153 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.67 3i6eE1 ALA 154 H -0.08 0.35 -0.24 -0.55 8.40 7.88 3i6eE1 ALA 154 HA 0.01 0.07 0.45 -0.75 4.34 4.11 3i6eE1 ALA 154 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 3i6eE1 LEU 155 H -0.08 0.35 -0.13 -0.55 8.37 7.96 3i6eE1 LEU 155 HA -0.04 0.04 0.44 -0.75 4.35 4.04 3i6eE1 LEU 155 HB2 -0.05 0.03 0.15 -0.04 1.64 1.74 3i6eE1 LEU 155 HB3 -0.13 0.03 0.25 -0.04 1.64 1.75 3i6eE1 LEU 155 HG -0.26 0.02 -0.23 -0.04 1.64 1.13 3i6eE1 LEU 155 HD13 -0.18 -0.01 0.04 -0.04 0.93 0.74 3i6eE1 LEU 155 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.73 3i6eE1 MET 156 H -0.21 0.70 -0.16 -0.55 8.47 8.24 3i6eE1 MET 156 HA -0.22 -0.01 0.39 -0.75 4.52 3.94 3i6eE1 MET 156 HB2 -0.68 0.08 0.13 -0.04 2.15 1.64 3i6eE1 MET 156 HB3 -1.15 0.01 0.01 -0.04 2.03 0.87 3i6eE1 MET 156 HG2 -0.46 -0.03 -0.02 -0.04 2.63 2.08 3i6eE1 MET 156 HG3 -0.34 0.10 0.05 -0.04 2.56 2.32 3i6eE1 MET 156 HE3 -0.28 0.02 -0.05 -0.04 2.10 1.75 3i6eE1 GLU 157 H -0.00 0.30 -0.54 -0.55 8.60 7.81 3i6eE1 GLU 157 HA 0.23 0.05 0.42 -0.75 4.29 4.23 3i6eE1 GLU 157 HB2 0.05 0.25 0.22 -0.04 2.09 2.57 3i6eE1 GLU 157 HB3 0.08 -0.07 0.04 -0.04 1.99 2.00 3i6eE1 GLU 157 HG2 0.17 0.53 0.20 -0.04 2.34 3.20 3i6eE1 GLU 157 HG3 0.07 -0.13 0.05 -0.04 2.34 2.29 3i6eE1 ARG 158 H 0.02 0.43 -0.12 -0.55 8.46 8.23 3i6eE1 ARG 158 HA 0.06 0.02 0.47 -0.75 4.34 4.14 3i6eE1 ARG 158 HB2 0.06 -0.01 0.13 -0.04 1.90 2.04 3i6eE1 ARG 158 HB3 0.02 0.15 0.23 -0.04 1.80 2.17 3i6eE1 ARG 158 HG2 0.21 -0.02 -0.19 -0.04 1.67 1.62 3i6eE1 ARG 158 HG3 0.12 -0.03 0.03 -0.04 1.67 1.75 3i6eE1 ARG 158 HD2 0.13 -0.02 0.01 -0.04 3.22 3.29 3i6eE1 ARG 158 HD3 0.21 0.00 0.01 -0.04 3.22 3.40 3i6eE1 LEU 159 H -0.05 0.73 0.02 -0.55 8.37 8.52 3i6eE1 LEU 159 HA -0.05 -0.05 0.35 -0.75 4.35 3.85 3i6eE1 LEU 159 HB2 -0.02 0.07 0.12 -0.04 1.64 1.76 3i6eE1 LEU 159 HB3 -0.17 0.02 -0.03 -0.04 1.64 1.42 3i6eE1 LEU 159 HG -0.33 0.27 -0.04 -0.04 1.64 1.49 3i6eE1 LEU 159 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.26 3i6eE1 LEU 159 HD23 -0.89 -0.03 -0.05 -0.04 0.89 -0.12 3i6eE1 ARG 160 H 0.17 0.60 -0.21 -0.55 8.46 8.47 3i6eE1 ARG 160 HA 0.10 0.15 0.40 -0.75 4.34 4.24 3i6eE1 ARG 160 HB2 -0.13 0.01 0.11 -0.04 1.90 1.84 3i6eE1 ARG 160 HB3 0.08 0.10 0.14 -0.04 1.80 2.07 3i6eE1 ARG 160 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.41 3i6eE1 ARG 160 HG3 -0.13 -0.01 0.03 -0.04 1.67 1.52 3i6eE1 ARG 160 HD2 -0.09 -0.03 -0.00 -0.04 3.22 3.05 3i6eE1 ARG 160 HD3 -0.18 -0.04 0.02 -0.04 3.22 2.98 3i6eE1 ALA 161 H 0.07 0.36 -0.28 -0.55 8.40 8.00 3i6eE1 ALA 161 HA 0.03 0.03 0.48 -0.75 4.34 4.13 3i6eE1 ALA 161 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 3i6eE1 ASP 162 H 0.09 0.62 -0.10 -0.55 8.40 8.46 3i6eE1 ASP 162 HA 0.08 0.02 0.46 -0.75 4.63 4.43 3i6eE1 ASP 162 HB2 0.16 0.06 0.10 -0.04 2.71 2.98 3i6eE1 ASP 162 HB3 0.17 -0.14 0.10 -0.04 2.70 2.79 3i6eE1 GLY 163 H 0.07 0.33 -0.85 -0.55 8.43 7.44 3i6eE1 GLY 163 HA2 0.05 0.11 0.18 -0.51 4.01 3.83 3i6eE1 GLY 163 HA3 0.05 -0.04 0.39 -0.51 4.01 3.90 3i6eE1 VAL 164 H 0.10 0.39 -0.20 -0.55 8.24 7.99 3i6eE1 VAL 164 HA 0.06 0.01 0.54 -0.75 4.13 3.98 3i6eE1 VAL 164 HB 0.01 -0.00 0.05 -0.04 2.12 2.14 3i6eE1 VAL 164 HG13 -0.12 -0.00 -0.10 -0.04 0.97 0.71 3i6eE1 VAL 164 HG23 0.08 -0.03 -0.07 -0.04 0.95 0.89 3i6eE1 GLY 165 H 0.06 0.17 0.27 -0.55 8.43 8.38 3i6eE1 GLY 165 HA2 0.29 0.18 0.69 -0.51 4.01 4.66 3i6eE1 GLY 165 HA3 0.10 0.05 0.33 -0.51 4.01 3.98 3i6eE1 LEU 166 H -0.05 0.20 0.08 -0.55 8.37 8.05 3i6eE1 LEU 166 HA -0.08 0.27 1.07 -0.75 4.35 4.86 3i6eE1 LEU 166 HB2 -0.06 0.10 0.03 -0.04 1.64 1.67 3i6eE1 LEU 166 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.44 3i6eE1 LEU 166 HG -0.00 -0.07 -0.24 -0.04 1.64 1.29 3i6eE1 LEU 166 HD13 0.02 -0.00 -0.23 -0.04 0.93 0.67 3i6eE1 LEU 166 HD23 -0.03 0.05 -0.02 -0.04 0.89 0.84 3i6eE1 ILE 167 H -0.24 0.60 0.33 -0.55 8.25 8.39 3i6eE1 ILE 167 HA -0.36 0.11 0.85 -0.75 4.18 4.03 3i6eE1 ILE 167 HB -0.43 -0.05 0.01 -0.04 1.89 1.38 3i6eE1 ILE 167 HG12 -0.33 0.14 -0.08 -0.04 1.49 1.18 3i6eE1 ILE 167 HG13 -0.25 -0.12 -0.11 -0.04 1.21 0.69 3i6eE1 ILE 167 HG23 -1.12 -0.01 -0.26 -0.04 0.93 -0.50 3i6eE1 ILE 167 HD13 -0.23 -0.00 -0.13 -0.04 0.88 0.48 3i6eE1 LYS 168 H -0.27 0.48 0.14 -0.55 8.42 8.21 3i6eE1 LYS 168 HA -0.23 0.27 0.93 -0.75 4.32 4.53 3i6eE1 LYS 168 HB2 -0.14 0.04 -0.32 -0.04 1.87 1.41 3i6eE1 LYS 168 HB3 -0.13 -0.11 -0.10 -0.04 1.79 1.41 3i6eE1 LYS 168 HG2 -0.09 0.01 -0.51 -0.04 1.46 0.82 3i6eE1 LYS 168 HG3 -0.19 -0.01 -0.44 -0.04 1.46 0.77 3i6eE1 LYS 168 HD2 0.10 -0.00 -0.33 -0.04 1.69 1.41 3i6eE1 LYS 168 HD3 0.06 0.04 -0.27 -0.04 1.68 1.47 3i6eE1 LYS 168 HE2 0.00 -0.02 -0.20 -0.04 2.99 2.73 3i6eE1 LYS 168 HE3 0.00 -0.02 -0.24 -0.04 2.99 2.70 3i6eE1 LEU 169 H -0.18 0.74 0.27 -0.55 8.37 8.65 3i6eE1 LEU 169 HA -0.12 0.08 0.71 -0.75 4.35 4.27 3i6eE1 LEU 169 HB2 -0.18 0.04 0.08 -0.04 1.64 1.54 3i6eE1 LEU 169 HB3 -0.19 -0.02 0.16 -0.04 1.64 1.55 3i6eE1 LEU 169 HG -0.18 0.04 -0.35 -0.04 1.64 1.10 3i6eE1 LEU 169 HD13 -0.16 0.03 0.02 -0.04 0.93 0.79 3i6eE1 LEU 169 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.45 3i6eE1 LYS 170 H -0.00 0.59 0.30 -0.55 8.42 8.75 3i6eE1 LYS 170 HA 0.01 0.16 0.68 -0.75 4.32 4.41 3i6eE1 LYS 170 HB2 0.02 -0.08 0.02 -0.04 1.87 1.79 3i6eE1 LYS 170 HB3 0.17 -0.01 0.24 -0.04 1.79 2.15 3i6eE1 LYS 170 HG2 0.41 0.04 -0.25 -0.04 1.46 1.63 3i6eE1 LYS 170 HG3 0.12 0.00 -0.04 -0.04 1.46 1.51 3i6eE1 LYS 170 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.52 3i6eE1 LYS 170 HD3 -0.30 0.03 0.01 -0.04 1.68 1.38 3i6eE1 LYS 170 HE2 0.15 0.01 -0.10 -0.04 2.99 3.01 3i6eE1 LYS 170 HE3 0.10 -0.02 -0.07 -0.04 2.99 2.96 3i6eE1 THR 171 H -0.13 0.58 0.26 -0.55 8.28 8.45 3i6eE1 THR 171 HA -0.16 0.14 0.85 -0.75 4.39 4.46 3i6eE1 THR 171 HB -0.46 -0.10 0.03 -0.04 4.32 3.75 3i6eE1 THR 171 HG23 -0.30 0.04 -0.19 -0.04 1.22 0.73 3i6eE1 GLY 172 H -0.05 0.10 0.05 -0.55 8.43 7.98 3i6eE1 GLY 172 HA2 0.20 0.02 0.26 -0.51 4.01 3.98 3i6eE1 GLY 172 HA3 0.39 0.12 0.37 -0.51 4.01 4.38 3i6eE1 PHE 173 H -0.15 0.06 -0.40 -0.55 8.34 7.30 3i6eE1 PHE 173 HA 0.12 0.22 0.73 -0.75 4.62 4.93 3i6eE1 PHE 173 HB2 0.09 -0.01 0.07 -0.04 3.15 3.25 3i6eE1 PHE 173 HB3 0.12 0.06 -0.05 -0.04 3.06 3.14 3i6eE1 PHE 173 HD2 0.05 0.01 -0.30 -0.04 7.28 7.00 3i6eE1 PHE 173 HE2 0.04 0.11 -0.07 -0.04 7.38 7.42 3i6eE1 PHE 173 HZ 0.41 0.03 -0.37 -0.04 7.32 7.35 3i6eE1 ARG 174 H -0.36 -0.07 -0.20 -0.55 8.46 7.28 3i6eE1 ARG 174 HA -0.04 0.23 0.74 -0.75 4.34 4.52 3i6eE1 ARG 174 HB2 -0.39 0.00 0.05 -0.04 1.90 1.51 3i6eE1 ARG 174 HB3 -0.27 -0.22 0.22 -0.04 1.80 1.49 3i6eE1 ARG 174 HG2 -0.07 0.11 -0.02 -0.04 1.67 1.65 3i6eE1 ARG 174 HG3 -0.27 -0.02 -0.23 -0.04 1.67 1.11 3i6eE1 ARG 174 HD2 -0.34 0.04 0.04 -0.04 3.22 2.91 3i6eE1 ARG 174 HD3 -1.84 0.01 0.02 -0.04 3.22 1.36 3i6eE1 ASP 175 H -0.06 0.09 0.13 -0.55 8.40 8.01 3i6eE1 ASP 175 HA 0.04 0.25 0.61 -0.75 4.63 4.79 3i6eE1 ASP 175 HB2 0.05 -0.03 0.18 -0.04 2.71 2.87 3i6eE1 ASP 175 HB3 0.01 0.12 0.11 -0.04 2.70 2.91 3i6eE1 HIS 176 H 0.15 0.22 0.18 -0.55 8.41 8.41 3i6eE1 HIS 176 HA 0.03 0.10 0.43 -0.75 4.63 4.44 3i6eE1 HIS 176 HB2 0.03 0.07 0.15 -0.04 3.26 3.47 3i6eE1 HIS 176 HB3 0.02 -0.00 0.12 -0.04 3.20 3.30 3i6eE1 HIS 176 HD2 0.03 0.02 -0.09 -0.04 6.97 6.88 3i6eE1 HIS 176 HE1 0.09 0.15 0.09 -0.04 7.75 8.05 3i6eE1 ALA 177 H 0.05 0.10 -0.12 -0.55 8.40 7.89 3i6eE1 ALA 177 HA -0.11 0.12 0.39 -0.75 4.34 3.99 3i6eE1 ALA 177 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3i6eE1 PHE 178 H 0.08 0.10 -0.37 -0.55 8.34 7.61 3i6eE1 PHE 178 HA -0.17 0.06 0.37 -0.75 4.62 4.13 3i6eE1 PHE 178 HB2 -0.13 -0.09 0.10 -0.04 3.15 2.99 3i6eE1 PHE 178 HB3 -0.24 0.15 0.03 -0.04 3.06 2.96 3i6eE1 PHE 178 HD2 -0.34 -0.04 -0.03 -0.04 7.28 6.83 3i6eE1 PHE 178 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.33 3i6eE1 PHE 178 HZ 0.15 0.07 -0.09 -0.04 7.32 7.41 3i6eE1 ASP 179 H -0.16 0.27 -0.32 -0.55 8.40 7.64 3i6eE1 ASP 179 HA -0.44 0.09 0.46 -0.75 4.63 3.98 3i6eE1 ASP 179 HB2 -0.22 0.15 0.15 -0.04 2.71 2.75 3i6eE1 ASP 179 HB3 -0.23 0.05 -0.02 -0.04 2.70 2.46 3i6eE1 ILE 180 H -0.35 0.41 -0.02 -0.55 8.25 7.74 3i6eE1 ILE 180 HA -0.32 0.09 0.39 -0.75 4.18 3.59 3i6eE1 ILE 180 HB -0.16 0.01 0.12 -0.04 1.89 1.82 3i6eE1 ILE 180 HG12 -0.09 0.04 -0.04 -0.04 1.49 1.35 3i6eE1 ILE 180 HG13 -0.70 0.12 0.05 -0.04 1.21 0.64 3i6eE1 ILE 180 HG23 0.14 0.01 -0.10 -0.04 0.93 0.94 3i6eE1 ILE 180 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 3i6eE1 MET 181 H -0.25 0.60 -0.14 -0.55 8.47 8.13 3i6eE1 MET 181 HA -0.14 0.03 0.36 -0.75 4.52 4.01 3i6eE1 MET 181 HB2 -0.12 0.03 0.09 -0.04 2.15 2.11 3i6eE1 MET 181 HB3 -0.33 0.06 0.13 -0.04 2.03 1.85 3i6eE1 MET 181 HG2 -0.08 -0.01 -0.01 -0.04 2.63 2.48 3i6eE1 MET 181 HG3 -0.04 -0.03 -0.02 -0.04 2.56 2.43 3i6eE1 MET 181 HE3 -0.10 -0.01 -0.26 -0.04 2.10 1.69 3i6eE1 ARG 182 H -0.65 0.42 -0.17 -0.55 8.46 7.51 3i6eE1 ARG 182 HA -0.88 -0.03 0.37 -0.75 4.34 3.05 3i6eE1 ARG 182 HB2 -0.71 0.12 0.12 -0.04 1.90 1.40 3i6eE1 ARG 182 HB3 -0.77 -0.03 -0.00 -0.04 1.80 0.96 3i6eE1 ARG 182 HG2 -2.69 -0.10 0.03 -0.04 1.67 -1.13 3i6eE1 ARG 182 HG3 -1.38 0.16 0.13 -0.04 1.67 0.53 3i6eE1 ARG 182 HD2 -0.57 -0.02 -0.03 -0.04 3.22 2.55 3i6eE1 ARG 182 HD3 -1.08 -0.07 -0.04 -0.04 3.22 1.99 3i6eE1 LEU 183 H -0.51 0.45 -0.23 -0.55 8.37 7.54 3i6eE1 LEU 183 HA -0.35 0.02 0.42 -0.75 4.35 3.69 3i6eE1 LEU 183 HB2 -1.21 0.06 0.14 -0.04 1.64 0.59 3i6eE1 LEU 183 HB3 -1.38 0.04 -0.02 -0.04 1.64 0.24 3i6eE1 LEU 183 HG -0.46 0.08 0.04 -0.04 1.64 1.26 3i6eE1 LEU 183 HD13 -0.39 -0.02 -0.07 -0.04 0.93 0.41 3i6eE1 LEU 183 HD23 -0.29 -0.00 -0.05 -0.04 0.89 0.50 3i6eE1 GLU 184 H -0.35 0.59 -0.12 -0.55 8.60 8.18 3i6eE1 GLU 184 HA 0.10 0.05 0.37 -0.75 4.29 4.06 3i6eE1 GLU 184 HB2 -0.06 0.13 0.21 -0.04 2.09 2.32 3i6eE1 GLU 184 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.91 3i6eE1 GLU 184 HG2 0.26 -0.01 0.01 -0.04 2.34 2.56 3i6eE1 GLU 184 HG3 0.12 0.13 0.05 -0.04 2.34 2.60 3i6eE1 LEU 185 H -0.06 0.49 -0.09 -0.55 8.37 8.16 3i6eE1 LEU 185 HA 0.05 0.01 0.41 -0.75 4.35 4.07 3i6eE1 LEU 185 HB2 0.11 0.00 0.09 -0.04 1.64 1.80 3i6eE1 LEU 185 HB3 0.23 0.07 0.11 -0.04 1.64 2.01 3i6eE1 LEU 185 HG 0.10 -0.03 0.02 -0.04 1.64 1.69 3i6eE1 LEU 185 HD13 0.29 -0.02 -0.04 -0.04 0.93 1.12 3i6eE1 LEU 185 HD23 0.30 -0.00 -0.34 -0.04 0.89 0.81 3i6eE1 ILE 186 H 0.08 0.57 -0.09 -0.55 8.25 8.26 3i6eE1 ILE 186 HA 0.39 -0.06 0.31 -0.75 4.18 4.07 3i6eE1 ILE 186 HB 0.01 0.11 0.09 -0.04 1.89 2.05 3i6eE1 ILE 186 HG12 0.20 -0.08 -0.00 -0.04 1.49 1.57 3i6eE1 ILE 186 HG13 0.18 0.22 0.12 -0.04 1.21 1.70 3i6eE1 ILE 186 HG23 0.15 0.00 -0.18 -0.04 0.93 0.86 3i6eE1 ILE 186 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.68 3i6eE1 ALA 187 H 0.03 0.49 -0.31 -0.55 8.40 8.07 3i6eE1 ALA 187 HA 0.06 0.09 0.29 -0.75 4.34 4.03 3i6eE1 ALA 187 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 3i6eE1 ARG 188 H 0.04 0.28 -0.39 -0.55 8.46 7.84 3i6eE1 ARG 188 HA -0.00 0.08 0.62 -0.75 4.34 4.28 3i6eE1 ARG 188 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 3i6eE1 ARG 188 HB3 0.00 -0.01 0.24 -0.04 1.80 1.99 3i6eE1 ARG 188 HG2 -0.04 -0.00 -0.18 -0.04 1.67 1.42 3i6eE1 ARG 188 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 3i6eE1 ARG 188 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 3i6eE1 ARG 188 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3i6eE1 ASP 189 H -0.03 0.61 0.17 -0.55 8.40 8.60 3i6eE1 ASP 189 HA -0.23 0.13 0.69 -0.75 4.63 4.47 3i6eE1 ASP 189 HB2 -0.38 -0.00 -0.01 -0.04 2.71 2.28 3i6eE1 ASP 189 HB3 -0.56 -0.04 0.10 -0.04 2.70 2.16 3i6eE1 PHE 190 H 0.05 0.51 -0.22 -0.55 8.34 8.14 3i6eE1 PHE 190 HA -0.17 0.13 0.91 -0.75 4.62 4.73 3i6eE1 PHE 190 HB2 0.08 0.04 0.16 -0.04 3.15 3.39 3i6eE1 PHE 190 HB3 -0.08 -0.09 0.18 -0.04 3.06 3.02 3i6eE1 PHE 190 HD2 -0.12 -0.02 -0.06 -0.04 7.28 7.04 3i6eE1 PHE 190 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.13 3i6eE1 PHE 190 HZ -0.04 0.04 -0.06 -0.04 7.32 7.23 3i6eE1 PRO 191 HA 0.03 0.14 0.40 -0.51 4.44 4.50 3i6eE1 PRO 191 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 3i6eE1 PRO 191 HB3 -0.01 0.19 0.13 -0.04 2.02 2.29 3i6eE1 PRO 191 HG2 -0.06 -0.05 -0.07 -0.04 2.03 1.81 3i6eE1 PRO 191 HG3 -0.05 0.03 0.01 -0.04 2.03 1.97 3i6eE1 PRO 191 HD2 -0.12 0.12 -0.38 -0.04 3.68 3.26 3i6eE1 PRO 191 HD3 -0.06 0.28 -0.42 -0.04 3.65 3.41 3i6eE1 GLU 192 H -0.13 -0.02 -0.59 -0.55 8.60 7.31 3i6eE1 GLU 192 HA -0.07 0.04 0.40 -0.75 4.29 3.91 3i6eE1 GLU 192 HB2 -0.45 -0.02 0.01 -0.04 2.09 1.58 3i6eE1 GLU 192 HB3 -0.15 0.01 -0.01 -0.04 1.99 1.80 3i6eE1 GLU 192 HG2 -0.14 -0.00 -0.00 -0.04 2.34 2.15 3i6eE1 GLU 192 HG3 -0.10 -0.01 -0.02 -0.04 2.34 2.18 3i6eE1 PHE 193 H -0.20 0.15 -0.15 -0.55 8.34 7.59 3i6eE1 PHE 193 HA -0.03 0.17 0.40 -0.75 4.62 4.40 3i6eE1 PHE 193 HB2 -0.03 0.07 -0.07 -0.04 3.15 3.08 3i6eE1 PHE 193 HB3 -0.08 0.01 -0.17 -0.04 3.06 2.77 3i6eE1 PHE 193 HD2 -0.09 0.02 -0.12 -0.04 7.28 7.05 3i6eE1 PHE 193 HE2 -0.40 0.22 -0.07 -0.04 7.38 7.08 3i6eE1 PHE 193 HZ -0.20 -0.06 -0.02 -0.04 7.32 7.00 3i6eE1 ARG 194 H 0.09 0.48 0.41 -0.55 8.46 8.89 3i6eE1 ARG 194 HA 0.01 0.15 0.75 -0.75 4.34 4.50 3i6eE1 ARG 194 HB2 -0.03 -0.07 0.21 -0.04 1.90 1.97 3i6eE1 ARG 194 HB3 -0.05 -0.04 0.10 -0.04 1.80 1.76 3i6eE1 ARG 194 HG2 0.01 0.07 0.05 -0.04 1.67 1.75 3i6eE1 ARG 194 HG3 0.02 0.11 0.10 -0.04 1.67 1.86 3i6eE1 ARG 194 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3i6eE1 ARG 194 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 3i6eE1 VAL 195 H -0.06 0.23 0.17 -0.55 8.24 8.03 3i6eE1 VAL 195 HA -0.16 0.26 1.19 -0.75 4.13 4.67 3i6eE1 VAL 195 HB -0.07 0.05 0.06 -0.04 2.12 2.11 3i6eE1 VAL 195 HG13 -0.15 -0.03 -0.12 -0.04 0.97 0.62 3i6eE1 VAL 195 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.67 3i6eE1 ARG 196 H -0.27 0.55 0.45 -0.55 8.46 8.63 3i6eE1 ARG 196 HA -0.52 0.09 0.93 -0.75 4.34 4.10 3i6eE1 ARG 196 HB2 -0.46 0.03 0.04 -0.04 1.90 1.46 3i6eE1 ARG 196 HB3 -0.83 -0.05 -0.05 -0.04 1.80 0.83 3i6eE1 ARG 196 HG2 -1.41 -0.01 -0.16 -0.04 1.67 0.04 3i6eE1 ARG 196 HG3 -1.63 -0.01 -0.08 -0.04 1.67 -0.09 3i6eE1 ARG 196 HD2 -0.39 -0.12 -0.67 -0.04 3.22 2.01 3i6eE1 ARG 196 HD3 -0.35 0.01 -0.18 -0.04 3.22 2.66 3i6eE1 VAL 197 H -0.21 0.63 0.29 -0.55 8.24 8.41 3i6eE1 VAL 197 HA -0.16 0.23 1.03 -0.75 4.13 4.48 3i6eE1 VAL 197 HB -0.04 0.08 0.12 -0.04 2.12 2.24 3i6eE1 VAL 197 HG13 -0.25 -0.03 -0.16 -0.04 0.97 0.49 3i6eE1 VAL 197 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.56 3i6eE1 ASP 198 H -0.12 0.68 0.23 -0.55 8.40 8.64 3i6eE1 ASP 198 HA 0.07 0.08 0.93 -0.75 4.63 4.95 3i6eE1 ASP 198 HB2 0.05 0.04 -0.28 -0.04 2.71 2.48 3i6eE1 ASP 198 HB3 0.01 0.02 -0.02 -0.04 2.70 2.68 3i6eE1 TYR 199 H 0.23 0.62 0.12 -0.55 8.29 8.71 3i6eE1 TYR 199 HA 0.11 0.31 0.72 -0.75 4.56 4.93 3i6eE1 TYR 199 HB2 0.05 0.13 -0.05 -0.04 3.06 3.15 3i6eE1 TYR 199 HB3 0.08 -0.06 0.08 -0.04 2.98 3.03 3i6eE1 TYR 199 HD2 0.05 0.06 -0.19 -0.04 7.15 7.04 3i6eE1 TYR 199 HE2 0.05 0.00 -0.12 -0.04 6.85 6.74 3i6eE1 ASN 200 H 0.17 0.03 -0.16 -0.55 8.53 8.02 3i6eE1 ASN 200 HA 0.19 -0.07 0.25 -0.75 4.76 4.37 3i6eE1 ASN 200 HB2 0.30 0.20 -0.17 -0.04 2.88 3.17 3i6eE1 ASN 200 HB3 0.52 -0.04 0.14 -0.04 2.79 3.36 3i6eE1 ASN 200 HD21 0.04 0.00 -0.06 -0.04 7.03 6.97 3i6eE1 ASN 200 HD22 0.37 -0.04 -0.03 -0.04 7.74 8.00 3i6eE1 GLN 201 H 0.13 0.57 -0.16 -0.55 8.47 8.45 3i6eE1 GLN 201 HA 0.06 0.05 -0.28 -0.75 4.36 3.44 3i6eE1 GLN 201 HB2 0.09 0.25 -0.02 -0.04 2.15 2.44 3i6eE1 GLN 201 HB3 0.04 -0.15 -0.06 -0.04 2.02 1.80 3i6eE1 GLN 201 HG2 -0.08 0.10 -0.12 -0.04 2.40 2.26 3i6eE1 GLN 201 HG3 -0.21 -0.11 -0.39 -0.04 2.39 1.64 3i6eE1 GLN 201 HE21 -0.90 0.06 -0.02 -0.04 6.97 6.06 3i6eE1 GLN 201 HE22 -1.83 0.00 -0.12 -0.04 7.69 5.70 3i6eE1 GLY 202 H 0.24 0.48 -0.64 -0.55 8.43 7.96 3i6eE1 GLY 202 HA2 0.19 -0.02 0.30 -0.51 4.01 3.97 3i6eE1 GLY 202 HA3 0.23 0.11 0.28 -0.51 4.01 4.12 3i6eE1 LEU 203 H 0.04 0.45 -0.10 -0.55 8.37 8.21 3i6eE1 LEU 203 HA 0.02 0.08 0.66 -0.75 4.35 4.35 3i6eE1 LEU 203 HB2 -0.17 0.09 -0.04 -0.04 1.64 1.48 3i6eE1 LEU 203 HB3 -0.13 -0.06 -0.08 -0.04 1.64 1.34 3i6eE1 LEU 203 HG -0.31 0.02 0.02 -0.04 1.64 1.33 3i6eE1 LEU 203 HD13 -0.76 -0.02 -0.05 -0.04 0.93 0.06 3i6eE1 LEU 203 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 3i6eE1 GLU 204 H -0.00 0.09 0.17 -0.55 8.60 8.32 3i6eE1 GLU 204 HA 0.02 0.18 0.70 -0.75 4.29 4.44 3i6eE1 GLU 204 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 3i6eE1 GLU 204 HB3 0.01 -0.08 0.12 -0.04 1.99 2.01 3i6eE1 GLU 204 HG2 0.04 0.10 0.06 -0.04 2.34 2.50 3i6eE1 GLU 204 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 3i6eE1 ILE 205 H -0.02 0.19 0.16 -0.55 8.25 8.03 3i6eE1 ILE 205 HA -0.14 0.09 0.36 -0.75 4.18 3.74 3i6eE1 ILE 205 HB -0.03 -0.02 0.16 -0.04 1.89 1.96 3i6eE1 ILE 205 HG12 -0.35 0.02 0.07 -0.04 1.49 1.18 3i6eE1 ILE 205 HG13 -0.07 -0.03 0.15 -0.04 1.21 1.21 3i6eE1 ILE 205 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 3i6eE1 ILE 205 HD13 0.07 0.02 0.04 -0.04 0.88 0.97 3i6eE1 ASP 206 H -0.03 0.09 -0.09 -0.55 8.40 7.83 3i6eE1 ASP 206 HA -0.04 0.14 0.39 -0.75 4.63 4.37 3i6eE1 ASP 206 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 3i6eE1 ASP 206 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.74 3i6eE1 GLU 207 H -0.06 0.33 -0.57 -0.55 8.60 7.76 3i6eE1 GLU 207 HA -0.06 0.24 0.98 -0.75 4.29 4.69 3i6eE1 GLU 207 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.08 3i6eE1 GLU 207 HB3 -0.03 -0.02 -0.12 -0.04 1.99 1.78 3i6eE1 GLU 207 HG2 -0.04 0.14 0.03 -0.04 2.34 2.43 3i6eE1 GLU 207 HG3 -0.07 0.02 -0.26 -0.04 2.34 1.99 3i6eE1 ALA 208 H -0.09 0.32 0.01 -0.55 8.40 8.10 3i6eE1 ALA 208 HA -0.17 0.01 0.33 -0.75 4.34 3.75 3i6eE1 ALA 208 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.25 3i6eE1 VAL 209 H -0.09 0.15 -0.08 -0.55 8.24 7.68 3i6eE1 VAL 209 HA -0.07 0.10 0.38 -0.75 4.13 3.79 3i6eE1 VAL 209 HB -0.06 0.01 0.06 -0.04 2.12 2.10 3i6eE1 VAL 209 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.74 3i6eE1 VAL 209 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.86 3i6eE1 PRO 210 HA -0.06 0.10 0.43 -0.51 4.44 4.40 3i6eE1 PRO 210 HB2 -0.12 0.01 -0.01 -0.04 2.28 2.11 3i6eE1 PRO 210 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 3i6eE1 PRO 210 HG2 -0.11 0.13 0.06 -0.04 2.03 2.07 3i6eE1 PRO 210 HG3 -0.07 0.09 0.06 -0.04 2.03 2.07 3i6eE1 PRO 210 HD2 -0.08 -0.09 -0.40 -0.04 3.68 3.07 3i6eE1 PRO 210 HD3 -0.06 0.14 0.02 -0.04 3.65 3.71 3i6eE1 ARG 211 H -0.15 0.46 -0.19 -0.55 8.46 8.03 3i6eE1 ARG 211 HA -0.43 0.00 0.46 -0.75 4.34 3.62 3i6eE1 ARG 211 HB2 -0.14 0.15 0.12 -0.04 1.90 2.00 3i6eE1 ARG 211 HB3 0.08 -0.07 0.01 -0.04 1.80 1.78 3i6eE1 ARG 211 HG2 -0.55 -0.10 0.05 -0.04 1.67 1.03 3i6eE1 ARG 211 HG3 -0.21 0.10 0.10 -0.04 1.67 1.62 3i6eE1 ARG 211 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.14 3i6eE1 ARG 211 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.17 3i6eE1 VAL 212 H -0.09 0.57 -0.07 -0.55 8.24 8.10 3i6eE1 VAL 212 HA 0.11 -0.03 0.37 -0.75 4.13 3.84 3i6eE1 VAL 212 HB -0.05 0.11 0.13 -0.04 2.12 2.27 3i6eE1 VAL 212 HG13 0.02 0.01 -0.17 -0.04 0.97 0.78 3i6eE1 VAL 212 HG23 -0.17 -0.01 0.01 -0.04 0.95 0.73 3i6eE1 LEU 213 H -0.02 0.60 -0.15 -0.55 8.37 8.26 3i6eE1 LEU 213 HA 0.01 0.06 0.34 -0.75 4.35 4.01 3i6eE1 LEU 213 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 3i6eE1 LEU 213 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 3i6eE1 LEU 213 HG -0.02 0.09 0.04 -0.04 1.64 1.71 3i6eE1 LEU 213 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 3i6eE1 LEU 213 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 3i6eE1 ASP 214 H 0.05 0.43 -0.21 -0.55 8.40 8.12 3i6eE1 ASP 214 HA 0.06 0.05 0.43 -0.75 4.63 4.42 3i6eE1 ASP 214 HB2 0.17 0.14 0.21 -0.04 2.71 3.19 3i6eE1 ASP 214 HB3 0.37 -0.05 -0.04 -0.04 2.70 2.93 3i6eE1 VAL 215 H 0.23 0.55 -0.04 -0.55 8.24 8.43 3i6eE1 VAL 215 HA 0.34 -0.01 0.36 -0.75 4.13 4.06 3i6eE1 VAL 215 HB 0.23 0.11 0.09 -0.04 2.12 2.50 3i6eE1 VAL 215 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 3i6eE1 VAL 215 HG23 0.20 -0.02 -0.01 -0.04 0.95 1.08 3i6eE1 ALA 216 H 0.11 0.50 -0.44 -0.55 8.40 8.02 3i6eE1 ALA 216 HA 0.08 0.01 0.33 -0.75 4.34 4.00 3i6eE1 ALA 216 HB3 0.04 0.05 0.07 -0.04 1.41 1.52 3i6eE1 GLN 217 H 0.02 0.42 -0.41 -0.55 8.47 7.95 3i6eE1 GLN 217 HA -0.08 0.01 0.39 -0.75 4.36 3.93 3i6eE1 GLN 217 HB2 -0.29 0.20 0.14 -0.04 2.15 2.17 3i6eE1 GLN 217 HB3 -0.31 -0.07 0.03 -0.04 2.02 1.62 3i6eE1 GLN 217 HG2 -0.05 0.17 0.15 -0.04 2.40 2.63 3i6eE1 GLN 217 HG3 -0.10 -0.11 0.06 -0.04 2.39 2.19 3i6eE1 GLN 217 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.86 3i6eE1 GLN 217 HE22 -0.08 -0.05 0.02 -0.04 7.69 7.54 3i6eE1 PHE 218 H 0.13 0.37 -0.35 -0.55 8.34 7.94 3i6eE1 PHE 218 HA -0.02 0.06 0.47 -0.75 4.62 4.38 3i6eE1 PHE 218 HB2 -0.03 0.14 0.03 -0.04 3.15 3.25 3i6eE1 PHE 218 HB3 -0.04 -0.02 0.04 -0.04 3.06 3.00 3i6eE1 PHE 218 HD2 -0.03 0.09 -0.00 -0.04 7.28 7.31 3i6eE1 PHE 218 HE2 -0.04 -0.05 -0.09 -0.04 7.38 7.15 3i6eE1 PHE 218 HZ -0.05 -0.07 -0.03 -0.04 7.32 7.12 3i6eE1 GLN 219 H 0.05 0.42 -0.53 -0.55 8.47 7.87 3i6eE1 GLN 219 HA 0.03 0.05 0.31 -0.75 4.36 4.00 3i6eE1 GLN 219 HB2 0.02 0.08 -0.04 -0.04 2.15 2.17 3i6eE1 GLN 219 HB3 0.01 -0.04 0.13 -0.04 2.02 2.07 3i6eE1 GLN 219 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 3i6eE1 GLN 219 HG3 -0.01 0.17 -0.25 -0.04 2.39 2.26 3i6eE1 GLN 219 HE21 -0.02 -0.09 -0.01 -0.04 6.97 6.81 3i6eE1 GLN 219 HE22 -0.03 0.10 -0.04 -0.04 7.69 7.69 3i6eE1 PRO 220 HA -0.05 0.12 0.51 -0.51 4.44 4.51 3i6eE1 PRO 220 HB2 -0.13 -0.07 -0.04 -0.04 2.28 2.00 3i6eE1 PRO 220 HB3 -0.06 -0.04 -0.13 -0.04 2.02 1.74 3i6eE1 PRO 220 HG2 0.01 -0.02 -0.25 -0.04 2.03 1.74 3i6eE1 PRO 220 HG3 0.02 -0.06 -0.18 -0.04 2.03 1.76 3i6eE1 PRO 220 HD2 0.06 0.07 0.06 -0.04 3.68 3.83 3i6eE1 PRO 220 HD3 0.10 0.10 -0.21 -0.04 3.65 3.60 3i6eE1 ASP 221 H -0.19 0.75 0.40 -0.55 8.40 8.81 3i6eE1 ASP 221 HA -0.05 0.10 0.40 -0.75 4.63 4.33 3i6eE1 ASP 221 HB2 -0.43 -0.08 0.02 -0.04 2.71 2.18 3i6eE1 ASP 221 HB3 -0.11 -0.04 0.01 -0.04 2.70 2.52 3i6eE1 PHE 222 H -0.27 0.11 -0.12 -0.55 8.34 7.51 3i6eE1 PHE 222 HA -0.04 0.28 0.25 -0.75 4.62 4.36 3i6eE1 PHE 222 HB2 -0.07 -0.05 -0.12 -0.04 3.15 2.87 3i6eE1 PHE 222 HB3 -0.07 0.25 -0.02 -0.04 3.06 3.17 3i6eE1 PHE 222 HD2 -0.14 0.09 -0.48 -0.04 7.28 6.71 3i6eE1 PHE 222 HE2 -0.39 0.01 -0.22 -0.04 7.38 6.73 3i6eE1 PHE 222 HZ -1.53 -0.03 -0.25 -0.04 7.32 5.47 3i6eE1 ILE 223 H 0.18 0.77 0.24 -0.55 8.25 8.89 3i6eE1 ILE 223 HA 0.14 0.13 0.88 -0.75 4.18 4.57 3i6eE1 ILE 223 HB 0.11 0.07 0.07 -0.04 1.89 2.10 3i6eE1 ILE 223 HG12 0.10 -0.04 -0.15 -0.04 1.49 1.36 3i6eE1 ILE 223 HG13 0.09 0.05 -0.39 -0.04 1.21 0.92 3i6eE1 ILE 223 HG23 0.25 -0.04 -0.22 -0.04 0.93 0.88 3i6eE1 ILE 223 HD13 0.11 0.00 -0.15 -0.04 0.88 0.81 3i6eE1 GLU 224 H 0.16 0.69 0.28 -0.55 8.60 9.19 3i6eE1 GLU 224 HA 0.01 0.25 0.91 -0.75 4.29 4.71 3i6eE1 GLU 224 HB2 0.18 0.18 0.04 -0.04 2.09 2.45 3i6eE1 GLU 224 HB3 0.10 -0.23 0.12 -0.04 1.99 1.94 3i6eE1 GLU 224 HG2 0.00 -0.11 -0.15 -0.04 2.34 2.05 3i6eE1 GLU 224 HG3 -0.12 0.05 -0.20 -0.04 2.34 2.04 3i6eE1 GLN 225 H -0.00 0.80 0.32 -0.55 8.47 9.04 3i6eE1 GLN 225 HA -0.01 0.15 0.42 -0.75 4.36 4.17 3i6eE1 GLN 225 HB2 -0.01 -0.12 0.17 -0.04 2.15 2.15 3i6eE1 GLN 225 HB3 0.04 -0.11 0.04 -0.04 2.02 1.95 3i6eE1 GLN 225 HG2 -0.04 -0.12 0.03 -0.04 2.40 2.22 3i6eE1 GLN 225 HG3 -0.01 0.32 -0.05 -0.04 2.39 2.61 3i6eE1 GLN 225 HE21 -0.07 0.07 -0.10 -0.04 6.97 6.83 3i6eE1 GLN 225 HE22 -0.03 0.48 -0.23 -0.04 7.69 7.86 3i6eE1 PRO 226 HA -0.01 0.01 0.43 -0.51 4.44 4.36 3i6eE1 PRO 226 HB2 -0.16 0.02 -0.04 -0.04 2.28 2.05 3i6eE1 PRO 226 HB3 -0.47 0.01 0.01 -0.04 2.02 1.53 3i6eE1 PRO 226 HG2 -0.05 0.13 -0.07 -0.04 2.03 2.00 3i6eE1 PRO 226 HG3 0.09 0.03 -0.16 -0.04 2.03 1.94 3i6eE1 PRO 226 HD2 -0.03 0.13 0.06 -0.04 3.68 3.80 3i6eE1 PRO 226 HD3 0.05 0.13 -0.36 -0.04 3.65 3.43 3i6eE1 VAL 227 H -0.04 0.12 -0.22 -0.55 8.24 7.56 3i6eE1 VAL 227 HA 0.00 0.37 0.88 -0.75 4.13 4.63 3i6eE1 VAL 227 HB -0.02 -0.08 0.07 -0.04 2.12 2.05 3i6eE1 VAL 227 HG13 -0.14 0.02 -0.30 -0.04 0.97 0.52 3i6eE1 VAL 227 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 3i6eE1 ARG 228 H 0.14 0.17 0.13 -0.55 8.46 8.34 3i6eE1 ARG 228 HA 0.01 0.08 0.38 -0.75 4.34 4.05 3i6eE1 ARG 228 HB2 -0.27 -0.10 0.03 -0.04 1.90 1.53 3i6eE1 ARG 228 HB3 0.05 -0.00 0.10 -0.04 1.80 1.91 3i6eE1 ARG 228 HG2 0.17 -0.00 0.17 -0.04 1.67 1.97 3i6eE1 ARG 228 HG3 0.16 -0.02 0.07 -0.04 1.67 1.85 3i6eE1 ARG 228 HD2 0.09 0.15 0.10 -0.04 3.22 3.52 3i6eE1 ARG 228 HD3 0.12 0.07 0.05 -0.04 3.22 3.42 3i6eE1 ALA 229 H -0.02 0.17 0.12 -0.55 8.40 8.12 3i6eE1 ALA 229 HA 0.02 0.01 0.21 -0.75 4.34 3.82 3i6eE1 ALA 229 HB3 0.07 0.03 -0.08 -0.04 1.41 1.38 3i6eE1 HIS 230 H 0.03 0.06 -0.22 -0.55 8.41 7.74 3i6eE1 HIS 230 HA 0.11 0.15 0.46 -0.75 4.63 4.59 3i6eE1 HIS 230 HB2 -0.09 0.03 0.13 -0.04 3.26 3.30 3i6eE1 HIS 230 HB3 -0.06 0.01 0.08 -0.04 3.20 3.19 3i6eE1 HIS 230 HD2 -0.12 -0.02 -0.02 -0.04 6.97 6.76 3i6eE1 HIS 230 HE1 -0.45 -0.00 -0.05 -0.04 7.75 7.20 3i6eE1 HIS 231 H -0.25 0.58 -0.49 -0.55 8.41 7.71 3i6eE1 HIS 231 HA -0.05 0.07 0.60 -0.75 4.63 4.50 3i6eE1 HIS 231 HB2 -0.17 0.29 0.05 -0.04 3.26 3.40 3i6eE1 HIS 231 HB3 -0.09 -0.16 0.14 -0.04 3.20 3.05 3i6eE1 HIS 231 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.89 3i6eE1 HIS 231 HE1 0.02 0.00 0.03 -0.04 7.75 7.76 3i6eE1 PHE 232 H 0.42 0.51 -0.12 -0.55 8.34 8.60 3i6eE1 PHE 232 HA 0.00 0.10 0.37 -0.75 4.62 4.33 3i6eE1 PHE 232 HB2 0.02 -0.00 0.14 -0.04 3.15 3.27 3i6eE1 PHE 232 HB3 0.01 0.08 -0.04 -0.04 3.06 3.07 3i6eE1 PHE 232 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 3i6eE1 PHE 232 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 3i6eE1 PHE 232 HZ 0.02 0.12 0.05 -0.04 7.32 7.47 3i6eE1 GLU 233 H 0.18 0.09 -0.05 -0.55 8.60 8.27 3i6eE1 GLU 233 HA 0.06 0.21 0.42 -0.75 4.29 4.22 3i6eE1 GLU 233 HB2 0.08 -0.09 0.09 -0.04 2.09 2.13 3i6eE1 GLU 233 HB3 0.04 0.06 0.01 -0.04 1.99 2.07 3i6eE1 GLU 233 HG2 0.06 0.10 0.04 -0.04 2.34 2.49 3i6eE1 GLU 233 HG3 0.10 -0.06 0.08 -0.04 2.34 2.42 3i6eE1 LEU 234 H 0.06 0.04 -0.20 -0.55 8.37 7.72 3i6eE1 LEU 234 HA -0.04 0.09 0.41 -0.75 4.35 4.07 3i6eE1 LEU 234 HB2 -0.12 -0.02 0.07 -0.04 1.64 1.52 3i6eE1 LEU 234 HB3 -0.12 0.04 0.06 -0.04 1.64 1.58 3i6eE1 LEU 234 HG -0.13 0.03 -0.20 -0.04 1.64 1.30 3i6eE1 LEU 234 HD13 -0.09 -0.00 0.03 -0.04 0.93 0.83 3i6eE1 LEU 234 HD23 -0.31 -0.01 -0.02 -0.04 0.89 0.51 3i6eE1 MET 235 H -0.01 0.49 -0.24 -0.55 8.47 8.16 3i6eE1 MET 235 HA -0.07 -0.06 0.41 -0.75 4.52 4.05 3i6eE1 MET 235 HB2 -0.09 0.12 0.11 -0.04 2.15 2.25 3i6eE1 MET 235 HB3 -0.14 0.10 0.11 -0.04 2.03 2.06 3i6eE1 MET 235 HG2 -0.17 -0.07 -0.02 -0.04 2.63 2.33 3i6eE1 MET 235 HG3 -0.10 0.21 0.07 -0.04 2.56 2.70 3i6eE1 MET 235 HE3 -0.06 0.00 0.01 -0.04 2.10 2.01 3i6eE1 ALA 236 H -0.03 0.41 -0.23 -0.55 8.40 8.01 3i6eE1 ALA 236 HA -0.05 0.21 0.48 -0.75 4.34 4.23 3i6eE1 ALA 236 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 3i6eE1 ARG 237 H -0.03 0.32 -0.20 -0.55 8.46 8.01 3i6eE1 ARG 237 HA -0.02 0.06 0.44 -0.75 4.34 4.06 3i6eE1 ARG 237 HB2 -0.04 0.01 0.19 -0.04 1.90 2.02 3i6eE1 ARG 237 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.66 3i6eE1 ARG 237 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 3i6eE1 ARG 237 HG3 -0.01 0.14 0.03 -0.04 1.67 1.78 3i6eE1 ARG 237 HD2 -0.02 -0.09 -0.05 -0.04 3.22 3.01 3i6eE1 ARG 237 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3i6eE1 LEU 238 H -0.05 0.58 -0.12 -0.55 8.37 8.24 3i6eE1 LEU 238 HA -0.04 -0.03 0.41 -0.75 4.35 3.93 3i6eE1 LEU 238 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 3i6eE1 LEU 238 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.49 3i6eE1 LEU 238 HG -0.07 0.18 0.01 -0.04 1.64 1.72 3i6eE1 LEU 238 HD13 -0.10 -0.05 -0.13 -0.04 0.93 0.61 3i6eE1 LEU 238 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.61 3i6eE1 ARG 239 H -0.04 0.53 -0.26 -0.55 8.46 8.13 3i6eE1 ARG 239 HA -0.02 -0.04 0.38 -0.75 4.34 3.90 3i6eE1 ARG 239 HB2 -0.05 0.03 -0.01 -0.04 1.90 1.84 3i6eE1 ARG 239 HB3 -0.03 0.22 0.11 -0.04 1.80 2.05 3i6eE1 ARG 239 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.46 3i6eE1 ARG 239 HG3 -0.03 -0.16 -0.03 -0.04 1.67 1.41 3i6eE1 ARG 239 HD2 -0.03 -0.01 -0.23 -0.04 3.22 2.91 3i6eE1 ARG 239 HD3 -0.05 -0.13 -0.35 -0.04 3.22 2.65 3i6eE1 GLY 240 H -0.02 0.33 -0.33 -0.55 8.43 7.86 3i6eE1 GLY 240 HA2 -0.01 0.10 0.46 -0.51 4.01 4.04 3i6eE1 GLY 240 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.75 3i6eE1 LEU 241 H -0.02 0.38 -0.47 -0.55 8.37 7.71 3i6eE1 LEU 241 HA -0.01 0.07 0.62 -0.75 4.35 4.28 3i6eE1 LEU 241 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 3i6eE1 LEU 241 HB3 -0.02 -0.11 0.04 -0.04 1.64 1.51 3i6eE1 LEU 241 HG -0.03 0.29 0.04 -0.04 1.64 1.91 3i6eE1 LEU 241 HD13 -0.03 -0.06 -0.03 -0.04 0.93 0.77 3i6eE1 LEU 241 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3i6eE1 THR 242 H -0.01 0.41 -0.06 -0.55 8.28 8.07 3i6eE1 THR 242 HA -0.00 0.16 0.75 -0.75 4.39 4.53 3i6eE1 THR 242 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 3i6eE1 THR 242 HG23 0.00 0.02 -0.27 -0.04 1.22 0.94 3i6eE1 ASP 243 H 0.00 0.12 0.11 -0.55 8.40 8.09 3i6eE1 ASP 243 HA 0.00 0.26 0.80 -0.75 4.63 4.94 3i6eE1 ASP 243 HB2 0.00 -0.02 0.07 -0.04 2.71 2.71 3i6eE1 ASP 243 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 3i6eE1 VAL 244 H 0.01 -0.05 -0.20 -0.55 8.24 7.46 3i6eE1 VAL 244 HA 0.03 0.20 0.53 -0.75 4.13 4.13 3i6eE1 VAL 244 HB 0.04 -0.11 0.02 -0.04 2.12 2.02 3i6eE1 VAL 244 HG13 0.05 0.07 -0.26 -0.04 0.97 0.80 3i6eE1 VAL 244 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 3i6eE1 PRO 245 HA 0.02 0.02 0.39 -0.51 4.44 4.36 3i6eE1 PRO 245 HB2 0.13 -0.05 0.15 -0.04 2.28 2.46 3i6eE1 PRO 245 HB3 0.03 -0.04 0.02 -0.04 2.02 1.98 3i6eE1 PRO 245 HG2 0.07 0.14 0.17 -0.04 2.03 2.36 3i6eE1 PRO 245 HG3 0.03 0.03 0.11 -0.04 2.03 2.17 3i6eE1 PRO 245 HD2 0.06 0.23 0.09 -0.04 3.68 4.01 3i6eE1 PRO 245 HD3 0.03 0.22 0.31 -0.04 3.65 4.17 3i6eE1 LEU 246 H -0.01 0.17 0.21 -0.55 8.37 8.19 3i6eE1 LEU 246 HA 0.02 0.23 0.94 -0.75 4.35 4.78 3i6eE1 LEU 246 HB2 -0.01 0.15 0.03 -0.04 1.64 1.77 3i6eE1 LEU 246 HB3 -0.03 -0.06 0.22 -0.04 1.64 1.73 3i6eE1 LEU 246 HG -0.05 -0.08 -0.20 -0.04 1.64 1.28 3i6eE1 LEU 246 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 3i6eE1 LEU 246 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 3i6eE1 LEU 247 H -0.06 0.65 0.21 -0.55 8.37 8.63 3i6eE1 LEU 247 HA -0.16 0.29 0.97 -0.75 4.35 4.70 3i6eE1 LEU 247 HB2 -0.35 -0.07 -0.14 -0.04 1.64 1.03 3i6eE1 LEU 247 HB3 -0.30 -0.02 -0.30 -0.04 1.64 0.98 3i6eE1 LEU 247 HG -1.14 0.04 -0.34 -0.04 1.64 0.16 3i6eE1 LEU 247 HD13 -0.92 -0.02 -0.41 -0.04 0.93 -0.45 3i6eE1 LEU 247 HD23 -0.28 -0.02 -0.50 -0.04 0.89 0.06 3i6eE1 ALA 248 H -0.12 0.67 0.38 -0.55 8.40 8.80 3i6eE1 ALA 248 HA -0.09 0.01 0.75 -0.75 4.34 4.26 3i6eE1 ALA 248 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.26 3i6eE1 ASP 249 H -0.05 0.01 0.10 -0.55 8.40 7.91 3i6eE1 ASP 249 HA -0.04 0.32 0.89 -0.75 4.63 5.05 3i6eE1 ASP 249 HB2 -0.01 0.06 -0.09 -0.04 2.71 2.63 3i6eE1 ASP 249 HB3 -0.01 -0.18 0.18 -0.04 2.70 2.64 3i6eE1 GLU 250 H -0.04 0.13 0.13 -0.55 8.60 8.27 3i6eE1 GLU 250 HA 0.03 0.12 0.27 -0.75 4.29 3.95 3i6eE1 GLU 250 HB2 -0.12 0.00 0.08 -0.04 2.09 2.01 3i6eE1 GLU 250 HB3 -0.10 0.03 0.06 -0.04 1.99 1.95 3i6eE1 GLU 250 HG2 -0.86 0.06 -0.02 -0.04 2.34 1.47 3i6eE1 GLU 250 HG3 -0.14 0.00 -0.01 -0.04 2.34 2.15 3i6eE1 SER 251 H -0.01 -0.10 -0.42 -0.55 8.46 7.38 3i6eE1 SER 251 HA 0.17 0.09 0.46 -0.75 4.49 4.46 3i6eE1 SER 251 HB2 -0.15 -0.11 -0.03 -0.04 3.95 3.61 3i6eE1 SER 251 HB3 -0.35 0.05 -0.02 -0.04 3.93 3.57 3i6eE1 VAL 252 H 0.07 0.59 -0.37 -0.55 8.24 7.98 3i6eE1 VAL 252 HA 0.19 0.08 0.90 -0.75 4.13 4.55 3i6eE1 VAL 252 HB 0.02 0.06 -0.07 -0.04 2.12 2.09 3i6eE1 VAL 252 HG13 0.06 -0.02 -0.38 -0.04 0.97 0.60 3i6eE1 VAL 252 HG23 -0.00 -0.01 -0.37 -0.04 0.95 0.53 3i6eE1 TYR 253 H 0.31 0.04 0.04 -0.55 8.29 8.13 3i6eE1 TYR 253 HA 0.05 0.13 0.72 -0.75 4.56 4.71 3i6eE1 TYR 253 HB2 0.06 -0.09 0.13 -0.04 3.06 3.12 3i6eE1 TYR 253 HB3 0.06 0.19 -0.08 -0.04 2.98 3.11 3i6eE1 TYR 253 HD2 0.07 0.07 -0.15 -0.04 7.15 7.10 3i6eE1 TYR 253 HE2 0.07 0.03 0.02 -0.04 6.85 6.93 3i6eE1 GLY 254 H 0.19 -0.04 0.10 -0.55 8.43 8.13 3i6eE1 GLY 254 HA2 0.09 0.32 0.86 -0.51 4.01 4.77 3i6eE1 GLY 254 HA3 0.10 0.09 0.32 -0.51 4.01 4.02 3i6eE1 PRO 255 HA 0.06 0.11 0.35 -0.51 4.44 4.45 3i6eE1 PRO 255 HB2 0.04 0.02 0.04 -0.04 2.28 2.35 3i6eE1 PRO 255 HB3 0.05 0.11 0.01 -0.04 2.02 2.14 3i6eE1 PRO 255 HG2 0.04 0.06 0.07 -0.04 2.03 2.17 3i6eE1 PRO 255 HG3 0.05 0.07 0.00 -0.04 2.03 2.11 3i6eE1 PRO 255 HD2 0.06 0.12 0.20 -0.04 3.68 4.01 3i6eE1 PRO 255 HD3 0.06 0.22 0.21 -0.04 3.65 4.10 3i6eE1 GLU 256 H 0.05 0.12 -0.21 -0.55 8.60 8.03 3i6eE1 GLU 256 HA 0.04 0.13 0.37 -0.75 4.29 4.08 3i6eE1 GLU 256 HB2 0.04 -0.08 0.05 -0.04 2.09 2.07 3i6eE1 GLU 256 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 3i6eE1 GLU 256 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 3i6eE1 GLU 256 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 3i6eE1 ASP 257 H 0.09 0.03 -0.17 -0.55 8.40 7.81 3i6eE1 ASP 257 HA 0.11 0.10 0.49 -0.75 4.63 4.58 3i6eE1 ASP 257 HB2 0.15 -0.01 0.15 -0.04 2.71 2.96 3i6eE1 ASP 257 HB3 0.21 0.24 0.16 -0.04 2.70 3.26 3i6eE1 MET 258 H 0.08 0.44 -0.20 -0.55 8.47 8.24 3i6eE1 MET 258 HA 0.05 0.01 0.26 -0.75 4.52 4.09 3i6eE1 MET 258 HB2 0.05 -0.01 -0.06 -0.04 2.15 2.09 3i6eE1 MET 258 HB3 0.06 0.08 0.05 -0.04 2.03 2.18 3i6eE1 MET 258 HG2 0.05 0.12 -0.04 -0.04 2.63 2.72 3i6eE1 MET 258 HG3 0.04 0.03 -0.24 -0.04 2.56 2.34 3i6eE1 MET 258 HE3 -0.03 -0.00 -0.13 -0.04 2.10 1.89 3i6eE1 VAL 259 H 0.06 0.55 -0.19 -0.55 8.24 8.10 3i6eE1 VAL 259 HA 0.03 0.07 0.34 -0.75 4.13 3.82 3i6eE1 VAL 259 HB 0.04 0.11 0.15 -0.04 2.12 2.38 3i6eE1 VAL 259 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3i6eE1 VAL 259 HG23 0.06 0.04 0.02 -0.04 0.95 1.04 3i6eE1 ARG 260 H 0.08 0.33 -0.22 -0.55 8.46 8.11 3i6eE1 ARG 260 HA 0.12 0.04 0.43 -0.75 4.34 4.17 3i6eE1 ARG 260 HB2 0.04 0.01 0.13 -0.04 1.90 2.04 3i6eE1 ARG 260 HB3 0.17 0.08 0.19 -0.04 1.80 2.20 3i6eE1 ARG 260 HG2 0.18 -0.01 -0.20 -0.04 1.67 1.59 3i6eE1 ARG 260 HG3 0.01 -0.02 0.03 -0.04 1.67 1.66 3i6eE1 ARG 260 HD2 -0.21 -0.02 0.01 -0.04 3.22 2.96 3i6eE1 ARG 260 HD3 -0.40 0.02 0.00 -0.04 3.22 2.80 3i6eE1 ALA 261 H 0.19 0.79 -0.02 -0.55 8.40 8.81 3i6eE1 ALA 261 HA 0.12 -0.03 0.36 -0.75 4.34 4.04 3i6eE1 ALA 261 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.30 3i6eE1 ALA 262 H -0.05 0.65 -0.20 -0.55 8.40 8.25 3i6eE1 ALA 262 HA -0.15 0.05 0.43 -0.75 4.34 3.91 3i6eE1 ALA 262 HB3 -0.61 0.02 0.04 -0.04 1.41 0.82 3i6eE1 HIS 263 H 0.05 0.45 -0.17 -0.55 8.41 8.20 3i6eE1 HIS 263 HA -0.02 0.05 0.42 -0.75 4.63 4.32 3i6eE1 HIS 263 HB2 0.01 -0.00 0.13 -0.04 3.26 3.36 3i6eE1 HIS 263 HB3 0.02 0.06 0.20 -0.04 3.20 3.44 3i6eE1 HIS 263 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.84 3i6eE1 HIS 263 HE1 0.02 -0.03 0.00 -0.04 7.75 7.70 3i6eE1 GLU 264 H 0.07 0.47 -0.19 -0.55 8.60 8.40 3i6eE1 GLU 264 HA -0.17 0.09 0.56 -0.75 4.29 4.02 3i6eE1 GLU 264 HB2 0.21 0.02 0.06 -0.04 2.09 2.34 3i6eE1 GLU 264 HB3 0.11 -0.08 0.05 -0.04 1.99 2.03 3i6eE1 GLU 264 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 3i6eE1 GLU 264 HG3 0.18 0.13 0.03 -0.04 2.34 2.63 3i6eE1 GLY 265 H -0.06 0.32 -0.53 -0.55 8.43 7.62 3i6eE1 GLY 265 HA2 -0.06 0.09 0.34 -0.51 4.01 3.88 3i6eE1 GLY 265 HA3 -0.05 0.03 0.37 -0.51 4.01 3.84 3i6eE1 ILE 266 H -0.10 0.34 -0.06 -0.55 8.25 7.89 3i6eE1 ILE 266 HA -0.09 0.15 0.36 -0.75 4.18 3.84 3i6eE1 ILE 266 HB -0.29 -0.12 0.05 -0.04 1.89 1.49 3i6eE1 ILE 266 HG12 -0.25 0.14 -0.01 -0.04 1.49 1.34 3i6eE1 ILE 266 HG13 -0.24 0.01 -0.44 -0.04 1.21 0.51 3i6eE1 ILE 266 HG23 -0.25 0.04 -0.04 -0.04 0.93 0.64 3i6eE1 ILE 266 HD13 -0.91 -0.04 -0.09 -0.04 0.88 -0.20 3i6eE1 CYS 267 H -0.08 0.24 -0.27 -0.55 8.50 7.84 3i6eE1 CYS 267 HA -0.07 0.16 0.63 -0.75 4.58 4.54 3i6eE1 CYS 267 HB2 -0.09 0.09 0.29 -0.04 2.97 3.21 3i6eE1 CYS 267 HB3 -0.12 -0.06 -0.38 -0.04 2.97 2.37 3i6eE1 ASP 268 H -0.06 0.72 0.42 -0.55 8.40 8.94 3i6eE1 ASP 268 HA -0.02 0.25 0.87 -0.75 4.63 4.97 3i6eE1 ASP 268 HB2 -0.03 -0.11 0.10 -0.04 2.71 2.64 3i6eE1 ASP 268 HB3 -0.01 0.05 0.16 -0.04 2.70 2.86 3i6eE1 GLY 269 H -0.08 0.23 0.26 -0.55 8.43 8.29 3i6eE1 GLY 269 HA2 -0.05 0.18 0.47 -0.51 4.01 4.10 3i6eE1 GLY 269 HA3 -0.09 0.00 0.27 -0.51 4.01 3.68 3i6eE1 VAL 270 H -0.06 0.66 0.31 -0.55 8.24 8.59 3i6eE1 VAL 270 HA -0.09 0.13 1.06 -0.75 4.13 4.48 3i6eE1 VAL 270 HB -0.04 -0.00 -0.22 -0.04 2.12 1.82 3i6eE1 VAL 270 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.78 3i6eE1 VAL 270 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.71 3i6eE1 SER 271 H -0.05 0.67 0.31 -0.55 8.46 8.84 3i6eE1 SER 271 HA 0.08 0.12 0.75 -0.75 4.49 4.69 3i6eE1 SER 271 HB2 0.06 -0.00 -0.05 -0.04 3.95 3.91 3i6eE1 SER 271 HB3 -0.01 -0.04 0.20 -0.04 3.93 4.04 3i6eE1 ILE 272 H -0.03 0.78 0.37 -0.55 8.25 8.81 3i6eE1 ILE 272 HA -0.02 0.16 0.81 -0.75 4.18 4.38 3i6eE1 ILE 272 HB -0.01 0.06 0.08 -0.04 1.89 1.98 3i6eE1 ILE 272 HG12 0.01 0.01 -0.21 -0.04 1.49 1.26 3i6eE1 ILE 272 HG13 -0.00 0.00 -0.29 -0.04 1.21 0.88 3i6eE1 ILE 272 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3i6eE1 ILE 272 HD13 0.01 0.04 -0.14 -0.04 0.88 0.76 3i6eE1 LYS 273 H -0.03 0.31 0.15 -0.55 8.42 8.30 3i6eE1 LYS 273 HA 0.02 0.30 0.77 -0.75 4.32 4.66 3i6eE1 LYS 273 HB2 -0.07 -0.03 -0.03 -0.04 1.87 1.70 3i6eE1 LYS 273 HB3 -0.02 -0.16 -0.11 -0.04 1.79 1.46 3i6eE1 LYS 273 HG2 -0.04 0.13 -0.79 -0.04 1.46 0.71 3i6eE1 LYS 273 HG3 -0.05 0.08 -0.66 -0.04 1.46 0.79 3i6eE1 LYS 273 HD2 -0.06 -0.01 -0.24 -0.04 1.69 1.34 3i6eE1 LYS 273 HD3 -0.05 -0.12 -0.47 -0.04 1.68 1.01 3i6eE1 LYS 273 HE2 -0.04 -0.12 -0.12 -0.04 2.99 2.67 3i6eE1 LYS 273 HE3 -0.02 0.03 -0.19 -0.04 2.99 2.77 3i6eE1 ILE 274 H 0.04 0.28 0.09 -0.55 8.25 8.12 3i6eE1 ILE 274 HA 0.03 0.19 0.38 -0.75 4.18 4.02 3i6eE1 ILE 274 HB 0.03 -0.06 -0.10 -0.04 1.89 1.72 3i6eE1 ILE 274 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 3i6eE1 ILE 274 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.95 3i6eE1 ILE 274 HG23 0.04 0.06 -0.07 -0.04 0.93 0.92 3i6eE1 ILE 274 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.77 3i6eE1 MET 275 H 0.01 0.07 -0.30 -0.55 8.47 7.71 3i6eE1 MET 275 HA 0.04 0.10 0.30 -0.75 4.52 4.21 3i6eE1 MET 275 HB2 0.01 0.03 -0.08 -0.04 2.15 2.07 3i6eE1 MET 275 HB3 0.05 -0.01 -0.04 -0.04 2.03 1.99 3i6eE1 MET 275 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.58 3i6eE1 MET 275 HG3 0.03 0.06 -0.01 -0.04 2.56 2.59 3i6eE1 MET 275 HE3 0.00 0.00 -0.10 -0.04 2.10 1.96 3i6eE1 LYS 276 H -0.05 0.29 -0.48 -0.55 8.42 7.63 3i6eE1 LYS 276 HA -0.12 0.09 0.73 -0.75 4.32 4.27 3i6eE1 LYS 276 HB2 -0.19 0.12 0.17 -0.04 1.87 1.93 3i6eE1 LYS 276 HB3 -0.63 -0.01 0.07 -0.04 1.79 1.18 3i6eE1 LYS 276 HG2 -0.70 -0.04 -0.11 -0.04 1.46 0.56 3i6eE1 LYS 276 HG3 -0.23 -0.16 -0.14 -0.04 1.46 0.89 3i6eE1 LYS 276 HD2 -0.69 0.08 -0.14 -0.04 1.69 0.90 3i6eE1 LYS 276 HD3 -0.26 -0.13 -0.17 -0.04 1.68 1.08 3i6eE1 LYS 276 HE2 -0.12 -0.20 -0.05 -0.04 2.99 2.57 3i6eE1 LYS 276 HE3 -0.16 0.09 0.15 -0.04 2.99 3.03 3i6eE1 SER 277 H 0.01 0.37 0.10 -0.55 8.46 8.39 3i6eE1 SER 277 HA 0.09 0.08 0.28 -0.75 4.49 4.19 3i6eE1 SER 277 HB2 0.05 -0.13 -0.21 -0.04 3.95 3.61 3i6eE1 SER 277 HB3 0.04 0.13 0.02 -0.04 3.93 4.07 3i6eE1 GLY 278 H 0.06 0.22 -0.52 -0.55 8.43 7.64 3i6eE1 GLY 278 HA2 0.06 0.27 0.28 -0.51 4.01 4.11 3i6eE1 GLY 278 HA3 0.07 0.06 0.33 -0.51 4.01 3.95 3i6eE1 GLY 279 H 0.04 0.21 -0.07 -0.55 8.43 8.06 3i6eE1 GLY 279 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 3i6eE1 GLY 279 HA3 0.03 0.18 0.53 -0.51 4.01 4.25 3i6eE1 LEU 280 H 0.03 0.21 0.11 -0.55 8.37 8.17 3i6eE1 LEU 280 HA 0.05 0.09 0.53 -0.75 4.35 4.26 3i6eE1 LEU 280 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 3i6eE1 LEU 280 HB3 0.06 0.14 -0.04 -0.04 1.64 1.77 3i6eE1 LEU 280 HG 0.06 0.01 -0.03 -0.04 1.64 1.63 3i6eE1 LEU 280 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 3i6eE1 LEU 280 HD23 0.07 0.03 -0.02 -0.04 0.89 0.93 3i6eE1 THR 281 H 0.04 0.11 -0.00 -0.55 8.28 7.87 3i6eE1 THR 281 HA 0.04 0.20 0.43 -0.75 4.39 4.31 3i6eE1 THR 281 HB 0.03 -0.06 0.07 -0.04 4.32 4.32 3i6eE1 THR 281 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 3i6eE1 ARG 282 H 0.04 0.09 -0.32 -0.55 8.46 7.72 3i6eE1 ARG 282 HA 0.04 0.06 0.33 -0.75 4.34 4.01 3i6eE1 ARG 282 HB2 0.04 0.05 -0.15 -0.04 1.90 1.80 3i6eE1 ARG 282 HB3 0.05 -0.00 0.00 -0.04 1.80 1.81 3i6eE1 ARG 282 HG2 0.04 -0.05 0.03 -0.04 1.67 1.65 3i6eE1 ARG 282 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 3i6eE1 ARG 282 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3i6eE1 ARG 282 HD3 0.04 0.11 -0.06 -0.04 3.22 3.27 3i6eE1 ALA 283 H 0.04 0.22 -0.60 -0.55 8.40 7.52 3i6eE1 ALA 283 HA 0.03 0.03 0.39 -0.75 4.34 4.04 3i6eE1 ALA 283 HB3 0.04 0.04 -0.01 -0.04 1.41 1.43 3i6eE1 GLN 284 H 0.04 0.46 -0.13 -0.55 8.47 8.29 3i6eE1 GLN 284 HA 0.04 0.03 0.37 -0.75 4.36 4.04 3i6eE1 GLN 284 HB2 0.04 0.09 0.20 -0.04 2.15 2.45 3i6eE1 GLN 284 HB3 0.04 0.01 0.02 -0.04 2.02 2.06 3i6eE1 GLN 284 HG2 0.05 0.02 -0.02 -0.04 2.40 2.41 3i6eE1 GLN 284 HG3 0.06 0.07 0.06 -0.04 2.39 2.53 3i6eE1 GLN 284 HE21 0.08 0.32 0.08 -0.04 6.97 7.40 3i6eE1 GLN 284 HE22 0.06 0.01 -0.22 -0.04 7.69 7.50 3i6eE1 THR 285 H 0.04 0.50 -0.21 -0.55 8.28 8.06 3i6eE1 THR 285 HA 0.04 0.06 0.37 -0.75 4.39 4.10 3i6eE1 THR 285 HB 0.04 0.08 0.11 -0.04 4.32 4.52 3i6eE1 THR 285 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 3i6eE1 VAL 286 H 0.04 0.45 -0.28 -0.55 8.24 7.89 3i6eE1 VAL 286 HA 0.05 -0.03 0.31 -0.75 4.13 3.71 3i6eE1 VAL 286 HB 0.03 0.15 0.05 -0.04 2.12 2.31 3i6eE1 VAL 286 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 3i6eE1 VAL 286 HG23 0.05 0.08 -0.20 -0.04 0.95 0.84 3i6eE1 ALA 287 H 0.03 0.46 -0.23 -0.55 8.40 8.11 3i6eE1 ALA 287 HA 0.03 0.03 0.31 -0.75 4.34 3.94 3i6eE1 ALA 287 HB3 0.03 0.03 -0.01 -0.04 1.41 1.41 3i6eE1 ARG 288 H 0.04 0.51 -0.20 -0.55 8.46 8.25 3i6eE1 ARG 288 HA 0.03 0.05 0.45 -0.75 4.34 4.12 3i6eE1 ARG 288 HB2 0.03 0.04 0.13 -0.04 1.90 2.07 3i6eE1 ARG 288 HB3 0.03 -0.03 -0.00 -0.04 1.80 1.75 3i6eE1 ARG 288 HG2 0.03 -0.02 0.01 -0.04 1.67 1.64 3i6eE1 ARG 288 HG3 0.03 0.04 0.03 -0.04 1.67 1.73 3i6eE1 ARG 288 HD2 0.03 -0.05 -0.23 -0.04 3.22 2.93 3i6eE1 ARG 288 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 3i6eE1 ILE 289 H 0.05 0.56 -0.14 -0.55 8.25 8.16 3i6eE1 ILE 289 HA 0.08 0.04 0.42 -0.75 4.18 3.96 3i6eE1 ILE 289 HB 0.08 0.05 0.09 -0.04 1.89 2.07 3i6eE1 ILE 289 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.49 3i6eE1 ILE 289 HG13 0.05 0.16 0.07 -0.04 1.21 1.45 3i6eE1 ILE 289 HG23 0.17 -0.01 -0.20 -0.04 0.93 0.85 3i6eE1 ILE 289 HD13 0.06 -0.05 -0.05 -0.04 0.88 0.80 3i6eE1 ALA 290 H 0.06 0.51 -0.26 -0.55 8.40 8.17 3i6eE1 ALA 290 HA 0.09 -0.00 0.29 -0.75 4.34 3.96 3i6eE1 ALA 290 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 3i6eE1 ALA 291 H 0.04 0.48 -0.16 -0.55 8.40 8.22 3i6eE1 ALA 291 HA 0.03 0.12 0.47 -0.75 4.34 4.21 3i6eE1 ALA 291 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3i6eE1 ALA 292 H 0.03 0.43 -0.31 -0.55 8.40 8.01 3i6eE1 ALA 292 HA -0.04 0.02 0.48 -0.75 4.34 4.04 3i6eE1 ALA 292 HB3 -0.07 0.00 0.10 -0.04 1.41 1.41 3i6eE1 HIS 293 H 0.10 0.39 -0.51 -0.55 8.41 7.85 3i6eE1 HIS 293 HA 0.02 0.10 0.76 -0.75 4.63 4.75 3i6eE1 HIS 293 HB2 0.02 0.10 0.09 -0.04 3.26 3.42 3i6eE1 HIS 293 HB3 0.02 -0.02 0.11 -0.04 3.20 3.26 3i6eE1 HIS 293 HD2 0.03 0.17 -0.10 -0.04 6.97 7.03 3i6eE1 HIS 293 HE1 0.06 -0.04 -0.06 -0.04 7.75 7.66 3i6eE1 GLY 294 H 0.04 0.38 -0.33 -0.55 8.43 7.98 3i6eE1 GLY 294 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 3i6eE1 GLY 294 HA3 0.03 -0.00 0.45 -0.51 4.01 3.98 3i6eE1 LEU 295 H 0.05 0.51 -0.03 -0.55 8.37 8.36 3i6eE1 LEU 295 HA 0.01 0.31 0.90 -0.75 4.35 4.82 3i6eE1 LEU 295 HB2 0.03 -0.14 -0.08 -0.04 1.64 1.41 3i6eE1 LEU 295 HB3 -0.01 -0.10 -0.27 -0.04 1.64 1.22 3i6eE1 LEU 295 HG 0.08 0.07 -0.40 -0.04 1.64 1.35 3i6eE1 LEU 295 HD13 -0.02 -0.06 -0.14 -0.04 0.93 0.66 3i6eE1 LEU 295 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.72 3i6eE1 MET 296 H -0.01 0.50 0.36 -0.55 8.47 8.78 3i6eE1 MET 296 HA 0.01 0.18 0.66 -0.75 4.52 4.61 3i6eE1 MET 296 HB2 0.01 -0.05 0.10 -0.04 2.15 2.18 3i6eE1 MET 296 HB3 0.01 0.07 0.08 -0.04 2.03 2.15 3i6eE1 MET 296 HG2 -0.03 0.23 0.03 -0.04 2.63 2.82 3i6eE1 MET 296 HG3 -0.06 -0.15 -0.20 -0.04 2.56 2.11 3i6eE1 MET 296 HE3 0.01 0.02 0.02 -0.04 2.10 2.12 3i6eE1 ALA 297 H 0.02 0.26 0.30 -0.55 8.40 8.44 3i6eE1 ALA 297 HA -0.00 0.21 1.04 -0.75 4.34 4.83 3i6eE1 ALA 297 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36 3i6eE1 TYR 298 H 0.06 0.56 0.39 -0.55 8.29 8.75 3i6eE1 TYR 298 HA -0.02 0.12 0.83 -0.75 4.56 4.73 3i6eE1 TYR 298 HB2 -0.09 0.07 -0.22 -0.04 3.06 2.78 3i6eE1 TYR 298 HB3 -0.17 -0.04 -0.05 -0.04 2.98 2.68 3i6eE1 TYR 298 HD2 -0.00 -0.02 -0.33 -0.04 7.15 6.75 3i6eE1 TYR 298 HE2 0.03 -0.01 -0.35 -0.04 6.85 6.48 3i6eE1 GLY 299 H -0.41 0.77 0.16 -0.55 8.43 8.40 3i6eE1 GLY 299 HA2 -0.22 0.12 0.71 -0.51 4.01 4.11 3i6eE1 GLY 299 HA3 -0.37 0.03 0.45 -0.51 4.01 3.60 3i6eE1 GLY 300 H -0.25 0.34 0.18 -0.55 8.43 8.16 3i6eE1 GLY 300 HA2 -0.37 0.08 0.47 -0.51 4.01 3.68 3i6eE1 GLY 300 HA3 -0.12 -0.03 0.18 -0.51 4.01 3.53 3i6eE1 ASP 301 H -0.09 0.32 0.16 -0.55 8.40 8.25 3i6eE1 ASP 301 HA 0.04 -0.02 0.46 -0.75 4.63 4.35 3i6eE1 ASP 301 HB2 0.22 -0.13 0.09 -0.04 2.71 2.85 3i6eE1 ASP 301 HB3 0.15 0.07 -0.44 -0.04 2.70 2.45 3i6eE1 MET 302 H -0.03 0.03 0.07 -0.55 8.47 7.99 3i6eE1 MET 302 HA -0.29 0.21 0.72 -0.75 4.52 4.40 3i6eE1 MET 302 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 3i6eE1 MET 302 HB3 -0.04 0.01 0.11 -0.04 2.03 2.08 3i6eE1 MET 302 HG2 -0.02 -0.15 -0.14 -0.04 2.63 2.28 3i6eE1 MET 302 HG3 0.04 0.05 -0.03 -0.04 2.56 2.58 3i6eE1 MET 302 HE3 -0.02 -0.01 -0.18 -0.04 2.10 1.85 3i6eE1 PHE 303 H -0.14 0.20 0.02 -0.55 8.34 7.86 3i6eE1 PHE 303 HA -0.14 0.12 0.61 -0.75 4.62 4.45 3i6eE1 PHE 303 HB2 -0.12 -0.00 0.17 -0.04 3.15 3.17 3i6eE1 PHE 303 HB3 0.01 0.07 0.10 -0.04 3.06 3.20 3i6eE1 PHE 303 HD2 -0.73 -0.02 0.01 -0.04 7.28 6.51 3i6eE1 PHE 303 HE2 -0.94 0.01 -0.04 -0.04 7.38 6.37 3i6eE1 PHE 303 HZ -0.39 0.03 -0.05 -0.04 7.32 6.87 3i6eE1 GLU 304 H 0.01 0.41 -0.03 -0.55 8.60 8.44 3i6eE1 GLU 304 HA -0.01 0.21 0.71 -0.75 4.29 4.45 3i6eE1 GLU 304 HB2 -0.14 -0.05 -0.01 -0.04 2.09 1.85 3i6eE1 GLU 304 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.79 3i6eE1 GLU 304 HG2 0.00 0.19 -0.18 -0.04 2.34 2.31 3i6eE1 GLU 304 HG3 0.16 0.03 -0.05 -0.04 2.34 2.44 3i6eE1 ALA 305 H -0.19 0.02 0.05 -0.55 8.40 7.74 3i6eE1 ALA 305 HA -0.32 0.30 0.71 -0.75 4.34 4.27 3i6eE1 ALA 305 HB3 -0.17 -0.01 0.07 -0.04 1.41 1.26 3i6eE1 GLY 306 H -0.27 0.17 0.14 -0.55 8.43 7.92 3i6eE1 GLY 306 HA2 -0.57 0.14 0.33 -0.51 4.01 3.40 3i6eE1 GLY 306 HA3 -0.20 0.12 0.30 -0.51 4.01 3.72 3i6eE1 LEU 307 H -0.20 0.04 -0.26 -0.55 8.37 7.41 3i6eE1 LEU 307 HA -0.09 0.18 0.33 -0.75 4.35 4.02 3i6eE1 LEU 307 HB2 -0.11 0.01 -0.04 -0.04 1.64 1.45 3i6eE1 LEU 307 HB3 -0.09 -0.09 -0.04 -0.04 1.64 1.38 3i6eE1 LEU 307 HG 0.01 -0.06 -0.32 -0.04 1.64 1.23 3i6eE1 LEU 307 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 3i6eE1 LEU 307 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 3i6eE1 ALA 308 H -0.19 0.04 -0.22 -0.55 8.40 7.48 3i6eE1 ALA 308 HA -0.09 0.07 0.41 -0.75 4.34 3.97 3i6eE1 ALA 308 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 3i6eE1 HIS 309 H -0.44 0.41 -0.27 -0.55 8.41 7.57 3i6eE1 HIS 309 HA -1.07 -0.00 0.33 -0.75 4.63 3.13 3i6eE1 HIS 309 HB2 -1.13 0.09 0.08 -0.04 3.26 2.27 3i6eE1 HIS 309 HB3 -1.53 0.09 -0.03 -0.04 3.20 1.69 3i6eE1 HIS 309 HD2 -0.65 0.08 -0.15 -0.04 6.97 6.21 3i6eE1 HIS 309 HE1 -0.15 0.06 -0.05 -0.04 7.75 7.56 3i6eE1 LEU 310 H -0.21 0.47 -0.25 -0.55 8.37 7.82 3i6eE1 LEU 310 HA 0.17 0.11 0.48 -0.75 4.35 4.36 3i6eE1 LEU 310 HB2 0.02 0.08 0.22 -0.04 1.64 1.92 3i6eE1 LEU 310 HB3 0.18 0.07 0.07 -0.04 1.64 1.92 3i6eE1 LEU 310 HG 0.07 0.09 0.04 -0.04 1.64 1.80 3i6eE1 LEU 310 HD13 0.08 -0.04 -0.17 -0.04 0.93 0.75 3i6eE1 LEU 310 HD23 0.35 0.06 0.03 -0.04 0.89 1.29 3i6eE1 ALA 311 H -0.05 0.38 -0.04 -0.55 8.40 8.15 3i6eE1 ALA 311 HA 0.08 0.05 0.45 -0.75 4.34 4.16 3i6eE1 ALA 311 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 3i6eE1 GLY 312 H -0.23 0.54 -0.15 -0.55 8.43 8.04 3i6eE1 GLY 312 HA2 0.03 -0.05 0.42 -0.51 4.01 3.90 3i6eE1 GLY 312 HA3 -0.26 0.03 0.29 -0.51 4.01 3.56 3i6eE1 THR 313 H -0.15 0.47 -0.24 -0.55 8.28 7.82 3i6eE1 THR 313 HA 0.25 0.01 0.37 -0.75 4.39 4.27 3i6eE1 THR 313 HB 0.09 0.11 0.24 -0.04 4.32 4.73 3i6eE1 THR 313 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 3i6eE1 HIS 314 H 0.20 0.54 -0.03 -0.55 8.41 8.57 3i6eE1 HIS 314 HA 0.24 0.08 0.43 -0.75 4.63 4.63 3i6eE1 HIS 314 HB2 0.10 0.06 0.13 -0.04 3.26 3.52 3i6eE1 HIS 314 HB3 0.18 -0.09 -0.11 -0.04 3.20 3.14 3i6eE1 HIS 314 HD2 0.10 0.18 0.05 -0.04 6.97 7.26 3i6eE1 HIS 314 HE1 0.14 0.14 -0.08 -0.04 7.75 7.90 3i6eE1 MET 315 H 0.16 0.40 -0.26 -0.55 8.47 8.22 3i6eE1 MET 315 HA 0.13 0.03 0.32 -0.75 4.52 4.25 3i6eE1 MET 315 HB2 0.09 -0.07 0.10 -0.04 2.15 2.23 3i6eE1 MET 315 HB3 0.10 0.10 0.15 -0.04 2.03 2.34 3i6eE1 MET 315 HG2 0.08 0.05 -0.02 -0.04 2.63 2.70 3i6eE1 MET 315 HG3 0.07 -0.14 0.03 -0.04 2.56 2.47 3i6eE1 MET 315 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.03 3i6eE1 ILE 316 H 0.13 0.52 -0.10 -0.55 8.25 8.25 3i6eE1 ILE 316 HA 0.05 0.02 0.41 -0.75 4.18 3.91 3i6eE1 ILE 316 HB 0.11 0.08 0.07 -0.04 1.89 2.11 3i6eE1 ILE 316 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 3i6eE1 ILE 316 HG13 0.16 0.15 0.10 -0.04 1.21 1.58 3i6eE1 ILE 316 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 3i6eE1 ILE 316 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.81 3i6eE1 ALA 317 H 0.06 0.44 -0.30 -0.55 8.40 8.06 3i6eE1 ALA 317 HA -0.07 0.03 0.38 -0.75 4.34 3.93 3i6eE1 ALA 317 HB3 -0.13 0.02 0.11 -0.04 1.41 1.36 3i6eE1 ALA 318 H 0.08 0.35 -0.39 -0.55 8.40 7.89 3i6eE1 ALA 318 HA 0.03 0.11 0.80 -0.75 4.34 4.53 3i6eE1 ALA 318 HB3 0.16 -0.00 0.11 -0.04 1.41 1.63 3i6eE1 THR 319 H 0.03 0.47 -0.50 -0.55 8.28 7.73 3i6eE1 THR 319 HA 0.03 0.19 0.98 -0.75 4.39 4.84 3i6eE1 THR 319 HB 0.04 -0.02 0.19 -0.04 4.32 4.48 3i6eE1 THR 319 HG23 0.03 -0.07 -0.04 -0.04 1.22 1.09 3i6eE1 PRO 320 HA -0.00 0.17 0.37 -0.51 4.44 4.47 3i6eE1 PRO 320 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 3i6eE1 PRO 320 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 3i6eE1 PRO 320 HG2 0.01 -0.03 0.01 -0.04 2.03 1.98 3i6eE1 PRO 320 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 3i6eE1 PRO 320 HD2 0.02 0.15 0.14 -0.04 3.68 3.95 3i6eE1 PRO 320 HD3 0.01 0.17 -0.16 -0.04 3.65 3.63 3i6eE1 GLU 321 H 0.02 0.05 -0.39 -0.55 8.60 7.73 3i6eE1 GLU 321 HA 0.02 0.08 0.33 -0.75 4.29 3.96 3i6eE1 GLU 321 HB2 0.02 -0.07 -0.12 -0.04 2.09 1.87 3i6eE1 GLU 321 HB3 0.02 0.06 -0.06 -0.04 1.99 1.97 3i6eE1 GLU 321 HG2 0.02 0.01 -0.19 -0.04 2.34 2.15 3i6eE1 GLU 321 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 3i6eE1 ILE 322 H 0.02 0.41 -0.37 -0.55 8.25 7.76 3i6eE1 ILE 322 HA 0.02 0.02 0.61 -0.75 4.18 4.08 3i6eE1 ILE 322 HB 0.01 0.19 0.16 -0.04 1.89 2.21 3i6eE1 ILE 322 HG12 0.01 -0.06 -0.19 -0.04 1.49 1.21 3i6eE1 ILE 322 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.09 3i6eE1 ILE 322 HG23 -0.01 -0.05 -0.26 -0.04 0.93 0.56 3i6eE1 ILE 322 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 3i6eE1 THR 323 H 0.04 0.24 0.32 -0.55 8.28 8.34 3i6eE1 THR 323 HA 0.03 0.26 1.04 -0.75 4.39 4.95 3i6eE1 THR 323 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 3i6eE1 THR 323 HG23 0.02 0.04 -0.14 -0.04 1.22 1.10 3i6eE1 LEU 324 H 0.11 0.30 0.24 -0.55 8.37 8.47 3i6eE1 LEU 324 HA 0.11 0.24 0.71 -0.75 4.35 4.66 3i6eE1 LEU 324 HB2 0.32 -0.07 0.04 -0.04 1.64 1.89 3i6eE1 LEU 324 HB3 0.29 -0.03 0.07 -0.04 1.64 1.93 3i6eE1 LEU 324 HG 0.09 -0.02 -0.05 -0.04 1.64 1.61 3i6eE1 LEU 324 HD13 0.03 -0.03 -0.28 -0.04 0.93 0.62 3i6eE1 LEU 324 HD23 0.12 0.03 -0.07 -0.04 0.89 0.93 3i6eE1 GLY 325 H 0.07 0.10 -0.38 -0.55 8.43 7.67 3i6eE1 GLY 325 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 3i6eE1 GLY 325 HA3 0.09 0.18 0.59 -0.51 4.01 4.36 3i6eE1 CYS 326 H -0.10 0.67 0.29 -0.55 8.50 8.81 3i6eE1 CYS 326 HA -0.67 0.30 0.89 -0.75 4.58 4.35 3i6eE1 CYS 326 HB2 -1.42 -0.07 0.10 -0.04 2.97 1.54 3i6eE1 CYS 326 HB3 -0.38 0.04 -0.12 -0.04 2.97 2.47 3i6eE1 GLU 327 H -0.76 0.37 0.09 -0.55 8.60 7.75 3i6eE1 GLU 327 HA -0.04 0.33 0.98 -0.75 4.29 4.81 3i6eE1 GLU 327 HB2 0.19 -0.06 0.11 -0.04 2.09 2.28 3i6eE1 GLU 327 HB3 0.10 0.07 -0.19 -0.04 1.99 1.93 3i6eE1 GLU 327 HG2 -0.33 0.24 0.08 -0.04 2.34 2.29 3i6eE1 GLU 327 HG3 -0.11 -0.09 -0.01 -0.04 2.34 2.09 3i6eE1 PHE 328 H -0.45 0.25 -0.22 -0.55 8.34 7.37 3i6eE1 PHE 328 HA -0.70 0.02 0.55 -0.75 4.62 3.74 3i6eE1 PHE 328 HB2 -0.11 0.11 0.13 -0.04 3.15 3.24 3i6eE1 PHE 328 HB3 -1.29 -0.10 0.08 -0.04 3.06 1.71 3i6eE1 PHE 328 HD2 -0.07 0.01 -0.10 -0.04 7.28 7.08 3i6eE1 PHE 328 HE2 -0.04 0.09 -0.16 -0.04 7.38 7.22 3i6eE1 PHE 328 HZ -0.05 0.05 -0.10 -0.04 7.32 7.18 3i6eE1 TYR 329 H -0.31 0.48 -0.11 -0.55 8.29 7.80 3i6eE1 TYR 329 HA 0.19 0.23 0.72 -0.75 4.56 4.94 3i6eE1 TYR 329 HB2 0.24 0.00 0.03 -0.04 3.06 3.29 3i6eE1 TYR 329 HB3 0.05 0.27 -0.07 -0.04 2.98 3.18 3i6eE1 TYR 329 HD2 0.06 0.08 -0.15 -0.04 7.15 7.11 3i6eE1 TYR 329 HE2 -0.11 0.04 -0.05 -0.04 6.85 6.69 3i6eE1 GLN 330 H -0.42 0.15 0.04 -0.55 8.47 7.69 3i6eE1 GLN 330 HA 0.16 0.09 0.40 -0.75 4.36 4.26 3i6eE1 GLN 330 HB2 0.09 0.09 0.13 -0.04 2.15 2.42 3i6eE1 GLN 330 HB3 0.21 0.04 -0.03 -0.04 2.02 2.20 3i6eE1 GLN 330 HG2 0.15 0.01 0.02 -0.04 2.40 2.54 3i6eE1 GLN 330 HG3 -0.36 0.01 0.01 -0.04 2.39 2.02 3i6eE1 GLN 330 HE21 -0.47 0.08 -0.07 -0.04 6.97 6.47 3i6eE1 GLN 330 HE22 -0.52 -0.05 -0.07 -0.04 7.69 7.00 3i6eE1 ALA 331 H 0.50 0.11 -0.24 -0.55 8.40 8.22 3i6eE1 ALA 331 HA 0.00 0.03 0.35 -0.75 4.34 3.97 3i6eE1 ALA 331 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 3i6eE1 SER 332 H 0.17 0.06 -0.50 -0.55 8.46 7.64 3i6eE1 SER 332 HA -0.07 0.17 0.70 -0.75 4.49 4.54 3i6eE1 SER 332 HB2 -0.14 0.02 0.07 -0.04 3.95 3.86 3i6eE1 SER 332 HB3 -0.58 0.05 -0.03 -0.04 3.93 3.32 3i6eE1 TYR 333 H 0.27 0.51 0.13 -0.55 8.29 8.65 3i6eE1 TYR 333 HA 0.12 0.30 0.97 -0.75 4.56 5.20 3i6eE1 TYR 333 HB2 0.27 -0.04 0.00 -0.04 3.06 3.25 3i6eE1 TYR 333 HB3 0.13 -0.02 0.11 -0.04 2.98 3.15 3i6eE1 TYR 333 HD2 0.13 0.01 -0.01 -0.04 7.15 7.24 3i6eE1 TYR 333 HE2 0.06 0.00 -0.10 -0.04 6.85 6.77 3i6eE1 PHE 334 H 0.30 0.39 0.05 -0.55 8.34 8.52 3i6eE1 PHE 334 HA 0.12 0.23 1.09 -0.75 4.62 5.31 3i6eE1 PHE 334 HB2 0.29 -0.06 -0.10 -0.04 3.15 3.23 3i6eE1 PHE 334 HB3 0.09 -0.07 0.13 -0.04 3.06 3.18 3i6eE1 PHE 334 HD2 0.08 0.02 -0.04 -0.04 7.28 7.31 3i6eE1 PHE 334 HE2 -0.16 -0.00 -0.05 -0.04 7.38 7.12 3i6eE1 PHE 334 HZ -0.27 0.01 -0.07 -0.04 7.32 6.94 3i6eE1 LEU 335 H 0.09 0.52 0.12 -0.55 8.37 8.55 3i6eE1 LEU 335 HA -0.27 0.14 0.63 -0.75 4.35 4.09 3i6eE1 LEU 335 HB2 -0.05 -0.00 -0.08 -0.04 1.64 1.47 3i6eE1 LEU 335 HB3 -0.14 0.11 -0.11 -0.04 1.64 1.47 3i6eE1 LEU 335 HG 0.06 -0.06 -0.21 -0.04 1.64 1.39 3i6eE1 LEU 335 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.63 3i6eE1 LEU 335 HD23 -0.11 0.03 -0.18 -0.04 0.89 0.58 3i6eE1 ASN 336 H -0.18 0.62 0.28 -0.55 8.53 8.70 3i6eE1 ASN 336 HA -0.06 0.06 0.33 -0.75 4.76 4.34 3i6eE1 ASN 336 HB2 -0.09 -0.07 -0.08 -0.04 2.88 2.59 3i6eE1 ASN 336 HB3 -0.09 0.02 0.04 -0.04 2.79 2.72 3i6eE1 ASN 336 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 3i6eE1 ASN 336 HD22 0.03 0.00 -0.11 -0.04 7.74 7.62 3i6eE1 GLU 337 H -0.13 0.19 -0.12 -0.55 8.60 7.99 3i6eE1 GLU 337 HA -0.03 0.16 0.69 -0.75 4.29 4.36 3i6eE1 GLU 337 HB2 0.03 0.04 -0.20 -0.04 2.09 1.92 3i6eE1 GLU 337 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 3i6eE1 GLU 337 HG2 0.04 0.20 -0.12 -0.04 2.34 2.42 3i6eE1 GLU 337 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 3i6eE1 ASP 338 H -0.03 0.19 0.10 -0.55 8.40 8.11 3i6eE1 ASP 338 HA -0.10 0.05 0.66 -0.75 4.63 4.49 3i6eE1 ASP 338 HB2 -0.03 0.25 0.12 -0.04 2.71 3.01 3i6eE1 ASP 338 HB3 -0.03 0.10 0.04 -0.04 2.70 2.77 3i6eE1 ILE 339 H -0.11 -0.09 0.15 -0.55 8.25 7.65 3i6eE1 ILE 339 HA -0.05 0.32 0.69 -0.75 4.18 4.38 3i6eE1 ILE 339 HB -0.14 -0.00 0.06 -0.04 1.89 1.76 3i6eE1 ILE 339 HG12 -0.14 -0.17 0.07 -0.04 1.49 1.22 3i6eE1 ILE 339 HG13 -0.15 0.02 -0.26 -0.04 1.21 0.77 3i6eE1 ILE 339 HG23 -0.09 0.04 -0.10 -0.04 0.93 0.74 3i6eE1 ILE 339 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.63 3i6eE1 LEU 340 H -0.08 -0.05 -0.19 -0.55 8.37 7.51 3i6eE1 LEU 340 HA -0.13 0.08 0.45 -0.75 4.35 4.01 3i6eE1 LEU 340 HB2 -0.02 0.06 -0.16 -0.04 1.64 1.48 3i6eE1 LEU 340 HB3 -0.03 0.09 -0.03 -0.04 1.64 1.63 3i6eE1 LEU 340 HG -0.09 -0.31 -0.07 -0.04 1.64 1.13 3i6eE1 LEU 340 HD13 0.05 0.04 -0.16 -0.04 0.93 0.82 3i6eE1 LEU 340 HD23 -0.09 -0.00 -0.36 -0.04 0.89 0.39 3i6eE1 GLU 341 H -0.08 0.42 0.20 -0.55 8.60 8.60 3i6eE1 GLU 341 HA -0.05 0.07 0.48 -0.75 4.29 4.03 3i6eE1 GLU 341 HB2 -0.04 -0.07 0.10 -0.04 2.09 2.05 3i6eE1 GLU 341 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 3i6eE1 GLU 341 HG2 -0.09 -0.11 -0.11 -0.04 2.34 2.00 3i6eE1 GLU 341 HG3 -0.11 0.41 -0.12 -0.04 2.34 2.48 3i6eE1 THR 342 H -0.02 0.03 -0.02 -0.55 8.28 7.72 3i6eE1 THR 342 HA -0.00 0.25 0.82 -0.75 4.39 4.71 3i6eE1 THR 342 HB 0.01 0.11 0.01 -0.04 4.32 4.41 3i6eE1 THR 342 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 3i6eE1 PRO 343 HA 0.05 -0.09 0.32 -0.51 4.44 4.21 3i6eE1 PRO 343 HB2 0.01 0.04 -0.07 -0.04 2.28 2.21 3i6eE1 PRO 343 HB3 0.02 0.07 0.02 -0.04 2.02 2.08 3i6eE1 PRO 343 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 3i6eE1 PRO 343 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 3i6eE1 PRO 343 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 3i6eE1 PRO 343 HD3 0.00 0.21 0.15 -0.04 3.65 3.98 3i6eE1 PHE 344 H 0.20 0.03 0.08 -0.55 8.34 8.10 3i6eE1 PHE 344 HA 0.02 0.07 0.47 -0.75 4.62 4.43 3i6eE1 PHE 344 HB2 0.03 -0.16 0.10 -0.04 3.15 3.08 3i6eE1 PHE 344 HB3 0.06 -0.02 0.08 -0.04 3.06 3.14 3i6eE1 PHE 344 HD2 0.08 -0.02 -0.07 -0.04 7.28 7.23 3i6eE1 PHE 344 HE2 0.05 0.10 -0.09 -0.04 7.38 7.40 3i6eE1 PHE 344 HZ 0.11 0.02 -0.08 -0.04 7.32 7.33 3i6eE1 ARG 345 H -0.21 0.15 0.17 -0.55 8.46 8.01 3i6eE1 ARG 345 HA -0.14 0.07 0.43 -0.75 4.34 3.95 3i6eE1 ARG 345 HB2 -0.17 0.04 0.17 -0.04 1.90 1.89 3i6eE1 ARG 345 HB3 -0.12 0.01 -0.06 -0.04 1.80 1.59 3i6eE1 ARG 345 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.55 3i6eE1 ARG 345 HG3 -0.04 0.09 0.05 -0.04 1.67 1.72 3i6eE1 ARG 345 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3i6eE1 ARG 345 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 3i6eE1 VAL 346 H -0.11 0.30 0.17 -0.55 8.24 8.04 3i6eE1 VAL 346 HA -0.13 0.23 0.78 -0.75 4.13 4.26 3i6eE1 VAL 346 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 3i6eE1 VAL 346 HG13 0.05 -0.02 -0.37 -0.04 0.97 0.58 3i6eE1 VAL 346 HG23 -0.11 -0.00 -0.33 -0.04 0.95 0.47 3i6eE1 GLU 347 H -0.04 0.75 0.18 -0.55 8.60 8.94 3i6eE1 GLU 347 HA -0.00 0.13 0.91 -0.75 4.29 4.57 3i6eE1 GLU 347 HB2 -0.02 0.04 0.03 -0.04 2.09 2.10 3i6eE1 GLU 347 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 3i6eE1 GLU 347 HG2 -0.03 0.09 -0.18 -0.04 2.34 2.18 3i6eE1 GLU 347 HG3 -0.05 -0.14 -0.50 -0.04 2.34 1.60 3i6eE1 ALA 348 H 0.02 0.20 0.15 -0.55 8.40 8.22 3i6eE1 ALA 348 HA 0.03 0.16 0.36 -0.75 4.34 4.14 3i6eE1 ALA 348 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 3i6eE1 GLY 349 H 0.05 0.10 -0.24 -0.55 8.43 7.80 3i6eE1 GLY 349 HA2 0.07 -0.08 0.07 -0.51 4.01 3.56 3i6eE1 GLY 349 HA3 0.05 0.26 0.12 -0.51 4.01 3.93 3i6eE1 GLN 350 H 0.01 0.29 -0.66 -0.55 8.47 7.56 3i6eE1 GLN 350 HA 0.01 0.17 0.97 -0.75 4.36 4.76 3i6eE1 GLN 350 HB2 -0.01 0.02 0.00 -0.04 2.15 2.12 3i6eE1 GLN 350 HB3 -0.01 -0.08 -0.12 -0.04 2.02 1.77 3i6eE1 GLN 350 HG2 0.01 0.33 -0.13 -0.04 2.40 2.57 3i6eE1 GLN 350 HG3 -0.00 -0.08 -0.07 -0.04 2.39 2.19 3i6eE1 GLN 350 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3i6eE1 GLN 350 HE22 -0.00 -0.05 -0.18 -0.04 7.69 7.42 3i6eE1 VAL 351 H 0.01 0.74 0.24 -0.55 8.24 8.67 3i6eE1 VAL 351 HA -0.13 0.09 0.63 -0.75 4.13 3.97 3i6eE1 VAL 351 HB 0.07 0.01 0.11 -0.04 2.12 2.27 3i6eE1 VAL 351 HG13 0.01 0.00 -0.21 -0.04 0.97 0.74 3i6eE1 VAL 351 HG23 0.18 -0.03 -0.06 -0.04 0.95 1.00 3i6eE1 ILE 352 H -0.22 0.56 0.26 -0.55 8.25 8.30 3i6eE1 ILE 352 HA -0.06 0.17 0.77 -0.75 4.18 4.31 3i6eE1 ILE 352 HB -0.12 -0.08 0.05 -0.04 1.89 1.70 3i6eE1 ILE 352 HG12 -0.11 -0.02 -0.22 -0.04 1.49 1.11 3i6eE1 ILE 352 HG13 -0.06 -0.06 -0.13 -0.04 1.21 0.92 3i6eE1 ILE 352 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 3i6eE1 ILE 352 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.65 3i6eE1 VAL 353 H -0.06 0.65 0.26 -0.55 8.24 8.55 3i6eE1 VAL 353 HA -0.07 0.04 0.55 -0.75 4.13 3.89 3i6eE1 VAL 353 HB -0.13 0.01 0.20 -0.04 2.12 2.17 3i6eE1 VAL 353 HG13 -0.20 0.02 -0.10 -0.04 0.97 0.65 3i6eE1 VAL 353 HG23 -0.10 0.04 -0.29 -0.04 0.95 0.57 3i6eE1 PRO 354 HA 0.10 0.01 0.48 -0.51 4.44 4.52 3i6eE1 PRO 354 HB2 0.29 0.05 -0.01 -0.04 2.28 2.57 3i6eE1 PRO 354 HB3 0.15 -0.04 0.15 -0.04 2.02 2.23 3i6eE1 PRO 354 HG2 0.18 0.07 0.17 -0.04 2.03 2.40 3i6eE1 PRO 354 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 3i6eE1 PRO 354 HD2 -0.27 0.01 0.21 -0.04 3.68 3.60 3i6eE1 PRO 354 HD3 -0.04 0.36 0.41 -0.04 3.65 4.35 3i6eE1 ASP 355 H 0.16 0.03 0.20 -0.55 8.40 8.24 3i6eE1 ASP 355 HA 0.48 0.21 0.90 -0.75 4.63 5.47 3i6eE1 ASP 355 HB2 0.16 -0.04 0.04 -0.04 2.71 2.82 3i6eE1 ASP 355 HB3 0.25 -0.00 0.12 -0.04 2.70 3.03 3i6eE1 GLY 356 H 0.11 -0.09 0.04 -0.55 8.43 7.96 3i6eE1 GLY 356 HA2 0.03 0.13 0.42 -0.51 4.01 4.07 3i6eE1 GLY 356 HA3 0.04 -0.00 0.28 -0.51 4.01 3.82 3i6eE1 PRO 357 HA -0.09 0.10 -0.04 -0.51 4.44 3.90 3i6eE1 PRO 357 HB2 -0.02 -0.08 -0.04 -0.04 2.28 2.11 3i6eE1 PRO 357 HB3 -0.04 0.12 0.04 -0.04 2.02 2.11 3i6eE1 PRO 357 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 3i6eE1 PRO 357 HG3 -0.03 0.13 -0.04 -0.04 2.03 2.05 3i6eE1 PRO 357 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 3i6eE1 PRO 357 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 3i6eE1 GLY 358 H -0.12 0.57 0.06 -0.55 8.43 8.39 3i6eE1 GLY 358 HA2 -0.12 0.08 0.43 -0.51 4.01 3.89 3i6eE1 GLY 358 HA3 -0.05 0.00 0.48 -0.51 4.01 3.92 3i6eE1 LEU 359 H -0.04 0.12 0.26 -0.55 8.37 8.15 3i6eE1 LEU 359 HA -0.34 0.06 0.48 -0.75 4.35 3.80 3i6eE1 LEU 359 HB2 0.03 0.04 0.20 -0.04 1.64 1.87 3i6eE1 LEU 359 HB3 0.06 -0.02 0.09 -0.04 1.64 1.73 3i6eE1 LEU 359 HG -0.05 -0.04 0.15 -0.04 1.64 1.65 3i6eE1 LEU 359 HD13 0.04 0.01 0.10 -0.04 0.93 1.04 3i6eE1 LEU 359 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3i6eE1 GLY 360 H 0.03 0.20 -0.28 -0.55 8.43 7.83 3i6eE1 GLY 360 HA2 0.08 0.06 0.12 -0.51 4.01 3.76 3i6eE1 GLY 360 HA3 0.17 0.17 0.71 -0.51 4.01 4.55 3i6eE1 ALA 361 H 0.05 0.14 -0.10 -0.55 8.40 7.94 3i6eE1 ALA 361 HA 0.02 0.12 0.52 -0.75 4.34 4.26 3i6eE1 ALA 361 HB3 0.04 0.02 -0.12 -0.04 1.41 1.31 3i6eE1 ARG 362 H -0.03 0.18 0.15 -0.55 8.46 8.21 3i6eE1 ARG 362 HA -0.08 0.14 0.93 -0.75 4.34 4.58 3i6eE1 ARG 362 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.90 3i6eE1 ARG 362 HB3 -0.07 0.14 0.02 -0.04 1.80 1.85 3i6eE1 ARG 362 HG2 0.13 0.03 -0.02 -0.04 1.67 1.77 3i6eE1 ARG 362 HG3 0.04 -0.07 -0.22 -0.04 1.67 1.38 3i6eE1 ARG 362 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 3i6eE1 ARG 362 HD3 0.06 0.03 -0.01 -0.04 3.22 3.25 3i6eE1 ALA 363 H -0.84 0.12 0.10 -0.55 8.40 7.23 3i6eE1 ALA 363 HA -0.33 0.03 0.36 -0.75 4.34 3.64 3i6eE1 ALA 363 HB3 -0.93 0.00 -0.03 -0.04 1.41 0.41 3i6eE1 ASP 364 H -0.23 0.83 0.28 -0.55 8.40 8.74 3i6eE1 ASP 364 HA -0.15 0.18 0.60 -0.75 4.63 4.52 3i6eE1 ASP 364 HB2 -0.10 0.14 -0.18 -0.04 2.71 2.53 3i6eE1 ASP 364 HB3 -0.10 -0.06 0.15 -0.04 2.70 2.65 3i6eE1 PRO 365 HA -0.25 0.04 0.31 -0.51 4.44 4.04 3i6eE1 PRO 365 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 3i6eE1 PRO 365 HB3 0.02 0.06 0.06 -0.04 2.02 2.13 3i6eE1 PRO 365 HG2 -0.03 -0.04 0.08 -0.04 2.03 2.00 3i6eE1 PRO 365 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 3i6eE1 PRO 365 HD2 -0.09 0.08 0.27 -0.04 3.68 3.90 3i6eE1 PRO 365 HD3 -0.10 0.29 0.21 -0.04 3.65 4.01 3i6eE1 GLU 366 H -0.07 0.14 -0.25 -0.55 8.60 7.87 3i6eE1 GLU 366 HA -0.03 0.12 0.45 -0.75 4.29 4.08 3i6eE1 GLU 366 HB2 -0.06 -0.01 0.04 -0.04 2.09 2.02 3i6eE1 GLU 366 HB3 -0.07 0.06 -0.03 -0.04 1.99 1.91 3i6eE1 GLU 366 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 3i6eE1 GLU 366 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 3i6eE1 LYS 367 H -0.07 0.14 -0.18 -0.55 8.42 7.75 3i6eE1 LYS 367 HA 0.02 0.09 0.43 -0.75 4.32 4.11 3i6eE1 LYS 367 HB2 -0.04 0.08 0.13 -0.04 1.87 2.00 3i6eE1 LYS 367 HB3 0.17 -0.00 -0.01 -0.04 1.79 1.90 3i6eE1 LYS 367 HG2 0.08 0.03 -0.01 -0.04 1.46 1.51 3i6eE1 LYS 367 HG3 -0.02 -0.10 0.01 -0.04 1.46 1.31 3i6eE1 LYS 367 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 3i6eE1 LYS 367 HD3 0.06 0.13 0.04 -0.04 1.68 1.88 3i6eE1 LYS 367 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.92 3i6eE1 LYS 367 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3i6eE1 LEU 368 H -0.20 0.49 -0.24 -0.55 8.37 7.88 3i6eE1 LEU 368 HA -0.19 -0.01 0.31 -0.75 4.35 3.70 3i6eE1 LEU 368 HB2 -0.67 0.16 0.02 -0.04 1.64 1.10 3i6eE1 LEU 368 HB3 -1.46 -0.03 -0.09 -0.04 1.64 0.01 3i6eE1 LEU 368 HG -0.45 0.21 -0.23 -0.04 1.64 1.13 3i6eE1 LEU 368 HD13 -1.19 -0.02 -0.22 -0.04 0.93 -0.54 3i6eE1 LEU 368 HD23 -0.36 -0.04 -0.11 -0.04 0.89 0.35 3i6eE1 GLU 369 H -0.08 0.36 -0.30 -0.55 8.60 8.03 3i6eE1 GLU 369 HA 0.16 0.03 0.45 -0.75 4.29 4.19 3i6eE1 GLU 369 HB2 0.08 0.06 0.12 -0.04 2.09 2.30 3i6eE1 GLU 369 HB3 0.04 0.07 0.09 -0.04 1.99 2.15 3i6eE1 GLU 369 HG2 0.09 -0.03 -0.02 -0.04 2.34 2.34 3i6eE1 GLU 369 HG3 0.09 0.03 -0.04 -0.04 2.34 2.38 3i6eE1 HIS 370 H 0.02 0.43 -0.13 -0.55 8.41 8.19 3i6eE1 HIS 370 HA -0.13 0.05 0.45 -0.75 4.63 4.24 3i6eE1 HIS 370 HB2 -0.20 0.00 0.10 -0.04 3.26 3.12 3i6eE1 HIS 370 HB3 -0.41 -0.01 0.16 -0.04 3.20 2.90 3i6eE1 HIS 370 HD2 -1.29 -0.02 -0.07 -0.04 6.97 5.54 3i6eE1 HIS 370 HE1 -0.14 -0.03 0.00 -0.04 7.75 7.55 3i6eE1 TYR 371 H 0.00 0.46 -0.17 -0.55 8.29 8.03 3i6eE1 TYR 371 HA -0.20 0.23 0.78 -0.75 4.56 4.61 3i6eE1 TYR 371 HB2 -0.05 0.02 0.01 -0.04 3.06 3.00 3i6eE1 TYR 371 HB3 -0.06 -0.10 0.02 -0.04 2.98 2.80 3i6eE1 TYR 371 HD2 -0.08 0.10 0.02 -0.04 7.15 7.15 3i6eE1 TYR 371 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 3i6eE1 ALA 372 H 0.07 0.22 -0.45 -0.55 8.40 7.68 3i6eE1 ALA 372 HA 0.14 0.02 0.52 -0.75 4.34 4.27 3i6eE1 ALA 372 HB3 0.25 0.06 0.06 -0.04 1.41 1.74 3i6eE1 VAL 373 H 0.01 0.75 0.45 -0.55 8.24 8.90 3i6eE1 VAL 373 HA -0.05 0.19 0.84 -0.75 4.13 4.36 3i6eE1 VAL 373 HB -0.17 -0.07 0.16 -0.04 2.12 1.99 3i6eE1 VAL 373 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.79 3i6eE1 VAL 373 HG23 -0.50 0.05 -0.10 -0.04 0.95 0.36 3i6eE1 ARG 374 H 0.06 0.17 0.12 -0.55 8.46 8.27 3i6eE1 ARG 374 HA -0.02 0.09 0.39 -0.75 4.34 4.05 3i6eE1 ARG 374 HB2 -0.13 0.27 0.01 -0.04 1.90 2.01 3i6eE1 ARG 374 HB3 -0.13 -0.15 -0.02 -0.04 1.80 1.46 3i6eE1 ARG 374 HG2 -0.21 0.00 -0.12 -0.04 1.67 1.30 3i6eE1 ARG 374 HG3 -0.11 0.06 0.10 -0.04 1.67 1.67 3i6eE1 ARG 374 HD2 -0.23 0.03 -0.00 -0.04 3.22 2.98 3i6eE1 ARG 374 HD3 -0.82 -0.10 -0.06 -0.04 3.22 2.19 3i6eE1 ARG 375 H 0.03 0.33 0.05 -0.55 8.46 8.32 3i6eE1 ARG 375 HA 0.04 0.27 0.67 -0.75 4.34 4.56 3i6eE1 ARG 375 HB2 -0.26 0.08 0.14 -0.04 1.90 1.82 3i6eE1 ARG 375 HB3 0.13 0.03 -0.13 -0.04 1.80 1.79 3i6eE1 ARG 375 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.60 3i6eE1 ARG 375 HG3 -0.02 0.01 0.06 -0.04 1.67 1.69 3i6eE1 ARG 375 HD2 0.06 0.00 -0.01 -0.04 3.22 3.23 3i6eE1 ARG 375 HD3 0.08 0.00 -0.00 -0.04 3.22 3.26