============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 4 0.840 32.359 26.677 39.843 -99.200 -91.000 HIS 10 0.900 34.118 39.378 36.739 -99.200 -91.000 HIS 14 0.900 31.203 43.215 38.266 -99.200 -91.000 PHE 26 1.000 36.057 36.659 24.201 -99.200 -91.000 TYR 28 0.840 36.906 34.355 35.776 -99.200 -91.000 PHE 32 1.000 40.251 25.462 39.438 -99.200 -91.000 PHE 38 1.000 39.727 15.450 40.432 -99.200 -91.000 HIS 44 0.900 26.368 11.378 40.925 -99.200 -91.000 HIS 50 0.900 33.424 4.398 32.914 -99.200 -91.000 TRP 54 1.040 34.797 7.049 23.846 -99.200 -91.000 TRP6 54 1.020 33.844 9.134 23.291 -99.200 -91.000 PHE 55 1.000 36.908 13.208 25.655 -99.200 -91.000 TYR 64 0.840 35.165 2.804 28.146 -99.200 -91.000 TRP 73 1.040 30.600 12.410 24.320 -99.200 -91.000 TRP6 73 1.020 31.140 14.228 22.901 -99.200 -91.000 TRP 76 1.040 25.813 15.629 20.919 -99.200 -91.000 TRP6 76 1.020 25.022 17.558 19.800 -99.200 -91.000 TYR 87 0.840 36.544 17.504 22.993 -99.200 -91.000 TYR 89 0.840 39.414 11.567 13.368 -99.200 -91.000 TRP 91 1.040 42.177 15.360 22.660 -99.200 -91.000 TRP6 91 1.020 41.831 14.727 24.921 -99.200 -91.000 TRP 94 1.040 45.236 17.600 13.165 -99.200 -91.000 TRP6 94 1.020 44.044 19.228 14.387 -99.200 -91.000 HIS 101 0.900 44.323 9.681 10.150 -99.200 -91.000 HIS 113 0.900 58.349 10.200 29.072 -99.200 -91.000 TRP 126 1.040 39.006 25.778 16.121 -99.200 -91.000 TRP6 126 1.020 36.739 25.632 16.758 -99.200 -91.000 HIS 140 0.900 36.258 20.833 27.035 -99.200 -91.000 PHE 143 1.000 44.577 18.938 26.000 -99.200 -91.000 PHE 145 1.000 49.219 18.503 29.302 -99.200 -91.000 TYR 146 0.840 55.619 26.227 32.995 -99.200 -91.000 TYR 157 0.840 40.711 30.139 24.334 -99.200 -91.000 PHE 164 1.000 24.460 25.993 38.597 -99.200 -91.000 PHE 169 1.000 29.585 17.372 35.489 -99.200 -91.000 TYR 174 0.840 40.763 19.211 29.197 -99.200 -91.000 PHE 192 1.000 42.419 22.796 34.083 -99.200 -91.000 HIS 194 0.900 38.275 25.630 32.646 -99.200 -91.000 HIS 200 0.900 27.932 29.997 27.918 -99.200 -91.000 TYR 202 0.840 22.570 28.399 28.826 -99.200 -91.000 HIS 205 0.900 21.166 26.202 34.990 -99.200 -91.000 PHE 206 1.000 20.820 35.007 35.400 -99.200 -91.000 HIS 224 0.900 43.748 8.490 47.721 -99.200 -91.000 PHE 233 1.000 48.057 6.437 24.884 -99.200 -91.000 PHE 235 1.000 46.578 6.093 34.469 -99.200 -91.000 PHE 237 1.000 34.817 3.985 37.050 -99.200 -91.000 PHE 240 1.000 41.778 7.166 36.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ix6A1 MET 1 HA 0.27 -0.10 0.13 -0.75 4.52 4.07 3ix6A1 ARG 2 H 0.08 0.32 0.11 -0.55 8.46 8.41 3ix6A1 ARG 2 HA 0.06 0.12 0.55 -0.75 4.34 4.31 3ix6A1 ARG 2 HB2 0.03 0.09 0.15 -0.04 1.90 2.13 3ix6A1 ARG 2 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 3ix6A1 ARG 2 HG2 0.01 0.02 0.00 -0.04 1.67 1.67 3ix6A1 ARG 2 HG3 0.01 -0.05 -0.14 -0.04 1.67 1.46 3ix6A1 ARG 2 HD2 0.03 0.05 0.09 -0.04 3.22 3.35 3ix6A1 ARG 2 HD3 0.02 0.04 0.03 -0.04 3.22 3.26 3ix6A1 THR 3 H 0.05 0.19 -0.17 -0.55 8.28 7.81 3ix6A1 THR 3 HA -0.01 0.07 0.35 -0.75 4.39 4.06 3ix6A1 THR 3 HB -0.18 0.01 0.00 -0.04 4.32 4.12 3ix6A1 THR 3 HG23 -0.26 0.01 0.05 -0.04 1.22 0.98 3ix6A1 TYR 4 H 0.30 0.15 -0.36 -0.55 8.29 7.83 3ix6A1 TYR 4 HA 0.14 0.04 0.54 -0.75 4.56 4.53 3ix6A1 TYR 4 HB2 0.26 -0.02 0.01 -0.04 3.06 3.27 3ix6A1 TYR 4 HB3 0.12 0.17 0.10 -0.04 2.98 3.33 3ix6A1 TYR 4 HD2 0.06 0.01 -0.06 -0.04 7.15 7.13 3ix6A1 TYR 4 HE2 -0.01 0.05 0.00 -0.04 6.85 6.86 3ix6A1 LEU 5 H 0.10 0.58 -0.04 -0.55 8.37 8.46 3ix6A1 LEU 5 HA -0.22 -0.01 0.42 -0.75 4.35 3.78 3ix6A1 LEU 5 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 3ix6A1 LEU 5 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 3ix6A1 LEU 5 HG 0.13 0.11 0.06 -0.04 1.64 1.90 3ix6A1 LEU 5 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 3ix6A1 LEU 5 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 3ix6A1 ASP 6 H 0.00 0.63 -0.23 -0.55 8.40 8.26 3ix6A1 ASP 6 HA 0.02 0.01 0.39 -0.75 4.63 4.30 3ix6A1 ASP 6 HB2 0.05 0.13 0.12 -0.04 2.71 2.97 3ix6A1 ASP 6 HB3 0.07 -0.05 -0.00 -0.04 2.70 2.68 3ix6A1 LEU 7 H -0.06 0.37 -0.33 -0.55 8.37 7.81 3ix6A1 LEU 7 HA -0.40 0.01 0.45 -0.75 4.35 3.65 3ix6A1 LEU 7 HB2 -0.26 -0.01 0.09 -0.04 1.64 1.42 3ix6A1 LEU 7 HB3 -0.24 0.29 0.21 -0.04 1.64 1.85 3ix6A1 LEU 7 HG -0.28 -0.01 -0.38 -0.04 1.64 0.93 3ix6A1 LEU 7 HD13 -0.93 -0.03 -0.05 -0.04 0.93 -0.12 3ix6A1 LEU 7 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 3ix6A1 LEU 8 H -0.32 0.46 -0.09 -0.55 8.37 7.87 3ix6A1 LEU 8 HA -0.13 -0.07 0.30 -0.75 4.35 3.70 3ix6A1 LEU 8 HB2 -0.14 0.17 0.08 -0.04 1.64 1.71 3ix6A1 LEU 8 HB3 -0.06 -0.08 -0.06 -0.04 1.64 1.40 3ix6A1 LEU 8 HG -0.73 0.12 -0.01 -0.04 1.64 0.98 3ix6A1 LEU 8 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 3ix6A1 LEU 8 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 3ix6A1 GLN 9 H -0.07 0.67 -0.18 -0.55 8.47 8.34 3ix6A1 GLN 9 HA -0.05 -0.00 0.37 -0.75 4.36 3.92 3ix6A1 GLN 9 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 3ix6A1 GLN 9 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 3ix6A1 GLN 9 HG2 0.05 0.01 -0.21 -0.04 2.40 2.20 3ix6A1 GLN 9 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.25 3ix6A1 GLN 9 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 3ix6A1 GLN 9 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.65 3ix6A1 HIS 10 H 0.09 0.73 -0.09 -0.55 8.41 8.59 3ix6A1 HIS 10 HA 0.16 0.02 0.40 -0.75 4.63 4.45 3ix6A1 HIS 10 HB2 0.14 0.04 0.11 -0.04 3.26 3.51 3ix6A1 HIS 10 HB3 0.03 0.05 0.12 -0.04 3.20 3.36 3ix6A1 HIS 10 HD2 0.17 -0.02 -0.17 -0.04 6.97 6.91 3ix6A1 HIS 10 HE1 -0.15 -0.00 -0.01 -0.04 7.75 7.54 3ix6A1 VAL 11 H -0.05 0.57 -0.15 -0.55 8.24 8.06 3ix6A1 VAL 11 HA -0.11 0.03 0.38 -0.75 4.13 3.68 3ix6A1 VAL 11 HB -0.07 0.05 0.04 -0.04 2.12 2.11 3ix6A1 VAL 11 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.62 3ix6A1 VAL 11 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.78 3ix6A1 LEU 12 H -0.10 0.66 -0.07 -0.55 8.37 8.30 3ix6A1 LEU 12 HA -0.25 -0.05 0.34 -0.75 4.35 3.63 3ix6A1 LEU 12 HB2 -0.13 0.14 0.14 -0.04 1.64 1.75 3ix6A1 LEU 12 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.32 3ix6A1 LEU 12 HG -0.07 -0.03 0.03 -0.04 1.64 1.54 3ix6A1 LEU 12 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 3ix6A1 LEU 12 HD23 -0.21 -0.03 0.02 -0.04 0.89 0.63 3ix6A1 ASP 13 H -0.20 0.48 -0.29 -0.55 8.40 7.84 3ix6A1 ASP 13 HA -0.29 0.07 0.63 -0.75 4.63 4.28 3ix6A1 ASP 13 HB2 -0.37 0.08 0.09 -0.04 2.71 2.48 3ix6A1 ASP 13 HB3 -0.66 -0.07 0.02 -0.04 2.70 1.95 3ix6A1 HIS 14 H -0.26 0.40 -0.06 -0.55 8.41 7.95 3ix6A1 HIS 14 HA -0.13 0.17 0.98 -0.75 4.63 4.90 3ix6A1 HIS 14 HB2 -0.70 0.11 0.07 -0.04 3.26 2.71 3ix6A1 HIS 14 HB3 -0.18 -0.08 0.13 -0.04 3.20 3.02 3ix6A1 HIS 14 HD2 -0.10 -0.00 0.02 -0.04 6.97 6.85 3ix6A1 HIS 14 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 3ix6A1 GLY 15 H -0.14 0.51 0.06 -0.55 8.43 8.31 3ix6A1 GLY 15 HA2 -0.01 0.10 0.42 -0.51 4.01 4.00 3ix6A1 GLY 15 HA3 -0.04 -0.08 0.17 -0.51 4.01 3.56 3ix6A1 VAL 16 H 0.01 0.71 0.43 -0.55 8.24 8.84 3ix6A1 VAL 16 HA -0.01 0.16 0.87 -0.75 4.13 4.40 3ix6A1 VAL 16 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 3ix6A1 VAL 16 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 3ix6A1 VAL 16 HG23 0.01 0.02 0.02 -0.04 0.95 0.97 3ix6A1 ASP 17 H 0.01 0.17 0.18 -0.55 8.40 8.20 3ix6A1 ASP 17 HA 0.05 0.28 0.86 -0.75 4.63 5.07 3ix6A1 ASP 17 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 3ix6A1 ASP 17 HB3 0.06 -0.02 -0.02 -0.04 2.70 2.68 3ix6A1 ARG 18 H 0.02 0.67 0.37 -0.55 8.46 8.97 3ix6A1 ARG 18 HA 0.01 0.12 0.73 -0.75 4.34 4.45 3ix6A1 ARG 18 HB2 -0.02 -0.05 -0.00 -0.04 1.90 1.79 3ix6A1 ARG 18 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.77 3ix6A1 ARG 18 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.62 3ix6A1 ARG 18 HG3 0.00 -0.01 -0.59 -0.04 1.67 1.02 3ix6A1 ARG 18 HD2 -0.02 -0.00 -0.07 -0.04 3.22 3.09 3ix6A1 ARG 18 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.06 3ix6A1 ASP 19 H 0.00 0.18 0.09 -0.55 8.40 8.13 3ix6A1 ASP 19 HA 0.01 0.07 0.68 -0.75 4.63 4.64 3ix6A1 ASP 19 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3ix6A1 ASP 19 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 3ix6A1 ASP 20 H 0.02 0.17 -2.94 -0.55 8.40 5.10 3ix6A1 ASP 20 HA 0.01 0.23 0.65 -0.75 4.63 4.76 3ix6A1 GLY 25 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 3ix6A1 GLY 25 HA3 0.00 -0.01 0.22 -0.51 4.01 3.72 3ix6A1 THR 26 H -0.03 0.59 0.30 -0.55 8.28 8.60 3ix6A1 THR 26 HA -0.09 0.12 1.00 -0.75 4.39 4.67 3ix6A1 THR 26 HB -0.12 -0.02 -0.05 -0.04 4.32 4.08 3ix6A1 THR 26 HG23 -0.78 -0.03 -0.18 -0.04 1.22 0.19 3ix6A1 ARG 27 H 0.18 0.63 0.33 -0.55 8.46 9.04 3ix6A1 ARG 27 HA 0.07 0.31 0.63 -0.75 4.34 4.60 3ix6A1 ARG 27 HB2 0.21 -0.03 -0.05 -0.04 1.90 1.98 3ix6A1 ARG 27 HB3 0.16 -0.09 0.05 -0.04 1.80 1.89 3ix6A1 ARG 27 HG2 -0.05 0.01 -0.29 -0.04 1.67 1.30 3ix6A1 ARG 27 HG3 -0.03 -0.01 -0.50 -0.04 1.67 1.09 3ix6A1 ARG 27 HD2 -0.35 -0.15 -0.06 -0.04 3.22 2.62 3ix6A1 ARG 27 HD3 -0.21 0.24 -0.08 -0.04 3.22 3.14 3ix6A1 SER 28 H 0.03 0.49 0.26 -0.55 8.46 8.70 3ix6A1 SER 28 HA 0.07 0.29 1.21 -0.75 4.49 5.31 3ix6A1 SER 28 HB2 0.12 0.06 -0.13 -0.04 3.95 3.96 3ix6A1 SER 28 HB3 0.07 -0.12 -0.36 -0.04 3.93 3.49 3ix6A1 VAL 29 H 0.08 0.57 0.38 -0.55 8.24 8.71 3ix6A1 VAL 29 HA 0.11 0.16 0.67 -0.75 4.13 4.32 3ix6A1 VAL 29 HB 0.19 0.09 0.06 -0.04 2.12 2.42 3ix6A1 VAL 29 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3ix6A1 VAL 29 HG23 0.17 -0.00 -0.13 -0.04 0.95 0.94 3ix6A1 PHE 30 H 0.24 0.22 0.14 -0.55 8.34 8.39 3ix6A1 PHE 30 HA 0.05 0.30 0.98 -0.75 4.62 5.20 3ix6A1 PHE 30 HB2 0.04 -0.04 -0.04 -0.04 3.15 3.06 3ix6A1 PHE 30 HB3 0.04 0.01 0.14 -0.04 3.06 3.21 3ix6A1 PHE 30 HD2 0.04 0.00 -0.24 -0.04 7.28 7.04 3ix6A1 PHE 30 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.34 3ix6A1 PHE 30 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.30 3ix6A1 GLY 31 H -0.23 0.63 0.15 -0.55 8.43 8.43 3ix6A1 GLY 31 HA2 -0.30 0.21 0.60 -0.51 4.01 4.01 3ix6A1 GLY 31 HA3 -0.27 0.05 0.66 -0.51 4.01 3.93 3ix6A1 TYR 32 H -0.08 0.42 0.37 -0.55 8.29 8.45 3ix6A1 TYR 32 HA -0.12 0.14 0.59 -0.75 4.56 4.41 3ix6A1 TYR 32 HB2 -0.06 0.06 -0.30 -0.04 3.06 2.73 3ix6A1 TYR 32 HB3 -0.12 -0.10 -0.06 -0.04 2.98 2.66 3ix6A1 TYR 32 HD2 -0.07 0.03 -0.12 -0.04 7.15 6.96 3ix6A1 TYR 32 HE2 -0.18 0.02 -0.07 -0.04 6.85 6.58 3ix6A1 GLN 33 H -0.78 0.27 0.15 -0.55 8.47 7.55 3ix6A1 GLN 33 HA -0.11 0.36 0.90 -0.75 4.36 4.76 3ix6A1 GLN 33 HB2 -0.17 0.02 -0.17 -0.04 2.15 1.80 3ix6A1 GLN 33 HB3 -0.24 -0.02 0.02 -0.04 2.02 1.73 3ix6A1 GLN 33 HG2 -0.18 -0.02 -0.33 -0.04 2.40 1.83 3ix6A1 GLN 33 HG3 -0.15 0.02 -0.13 -0.04 2.39 2.09 3ix6A1 GLN 33 HE21 -0.10 -0.00 -0.09 -0.04 6.97 6.74 3ix6A1 GLN 33 HE22 -0.10 0.00 -0.09 -0.04 7.69 7.46 3ix6A1 MET 34 H -0.07 0.56 0.32 -0.55 8.47 8.73 3ix6A1 MET 34 HA -0.19 0.17 0.92 -0.75 4.52 4.67 3ix6A1 MET 34 HB2 0.12 -0.04 0.06 -0.04 2.15 2.25 3ix6A1 MET 34 HB3 -0.47 0.03 -0.08 -0.04 2.03 1.47 3ix6A1 MET 34 HG2 0.16 0.11 -0.10 -0.04 2.63 2.77 3ix6A1 MET 34 HG3 0.32 -0.07 -0.28 -0.04 2.56 2.49 3ix6A1 MET 34 HE3 0.27 -0.01 -0.11 -0.04 2.10 2.21 3ix6A1 ARG 35 H -0.38 0.21 0.19 -0.55 8.46 7.93 3ix6A1 ARG 35 HA -0.22 0.26 0.97 -0.75 4.34 4.59 3ix6A1 ARG 35 HB2 -0.20 -0.02 0.04 -0.04 1.90 1.68 3ix6A1 ARG 35 HB3 -0.13 0.01 -0.06 -0.04 1.80 1.58 3ix6A1 ARG 35 HG2 -0.17 0.03 -0.15 -0.04 1.67 1.34 3ix6A1 ARG 35 HG3 -0.18 -0.02 -0.16 -0.04 1.67 1.26 3ix6A1 ARG 35 HD2 -0.13 0.02 -0.09 -0.04 3.22 2.98 3ix6A1 ARG 35 HD3 -0.12 -0.00 -0.06 -0.04 3.22 3.00 3ix6A1 PHE 36 H 0.07 0.59 0.27 -0.55 8.34 8.72 3ix6A1 PHE 36 HA 0.01 0.12 0.80 -0.75 4.62 4.80 3ix6A1 PHE 36 HB2 0.11 -0.05 0.17 -0.04 3.15 3.34 3ix6A1 PHE 36 HB3 0.02 0.10 -0.01 -0.04 3.06 3.12 3ix6A1 PHE 36 HD2 0.06 0.11 -0.08 -0.04 7.28 7.32 3ix6A1 PHE 36 HE2 0.12 -0.06 -0.13 -0.04 7.38 7.27 3ix6A1 PHE 36 HZ 0.16 -0.03 -0.16 -0.04 7.32 7.25 3ix6A1 ASP 37 H 0.08 0.19 0.08 -0.55 8.40 8.21 3ix6A1 ASP 37 HA 0.07 0.12 0.74 -0.75 4.63 4.81 3ix6A1 ASP 37 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 3ix6A1 ASP 37 HB3 0.04 0.01 0.20 -0.04 2.70 2.92 3ix6A1 LEU 38 H 0.09 0.64 0.35 -0.55 8.37 8.91 3ix6A1 LEU 38 HA 0.06 0.18 0.32 -0.75 4.35 4.15 3ix6A1 LEU 38 HB2 0.08 0.09 -0.02 -0.04 1.64 1.75 3ix6A1 LEU 38 HB3 0.07 -0.02 0.07 -0.04 1.64 1.72 3ix6A1 LEU 38 HG 0.13 -0.01 0.05 -0.04 1.64 1.77 3ix6A1 LEU 38 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 3ix6A1 LEU 38 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3ix6A1 GLU 39 H 0.05 0.09 -0.27 -0.55 8.60 7.93 3ix6A1 GLU 39 HA 0.04 0.15 0.68 -0.75 4.29 4.40 3ix6A1 GLU 39 HB2 0.04 0.11 0.10 -0.04 2.09 2.29 3ix6A1 GLU 39 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 3ix6A1 GLU 39 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 3ix6A1 GLU 39 HG3 0.02 -0.01 0.13 -0.04 2.34 2.44 3ix6A1 GLU 40 H 0.05 0.40 -0.25 -0.55 8.60 8.25 3ix6A1 GLU 40 HA 0.03 0.08 0.64 -0.75 4.29 4.28 3ix6A1 GLU 40 HB2 0.05 0.16 0.11 -0.04 2.09 2.36 3ix6A1 GLU 40 HB3 0.04 -0.05 0.13 -0.04 1.99 2.06 3ix6A1 GLU 40 HG2 0.04 -0.08 0.01 -0.04 2.34 2.27 3ix6A1 GLU 40 HG3 0.03 -0.06 0.06 -0.04 2.34 2.32 3ix6A1 GLY 41 H 0.04 0.25 -0.41 -0.55 8.43 7.77 3ix6A1 GLY 41 HA2 0.04 -0.05 0.28 -0.51 4.01 3.77 3ix6A1 GLY 41 HA3 0.04 0.20 0.63 -0.51 4.01 4.38 3ix6A1 PHE 42 H 0.16 0.63 0.23 -0.55 8.34 8.81 3ix6A1 PHE 42 HA -0.05 0.11 0.50 -0.75 4.62 4.43 3ix6A1 PHE 42 HB2 -0.06 -0.14 0.02 -0.04 3.15 2.92 3ix6A1 PHE 42 HB3 -0.06 0.01 -0.03 -0.04 3.06 2.94 3ix6A1 PHE 42 HD2 -0.08 0.01 -0.16 -0.04 7.28 7.01 3ix6A1 PHE 42 HE2 -0.12 -0.05 -0.16 -0.04 7.38 7.02 3ix6A1 PHE 42 HZ -0.15 0.10 -0.01 -0.04 7.32 7.21 3ix6A1 PRO 43 HA -0.15 0.14 0.20 -0.51 4.44 4.11 3ix6A1 PRO 43 HB2 -0.73 -0.06 0.07 -0.04 2.28 1.53 3ix6A1 PRO 43 HB3 -0.19 0.03 0.01 -0.04 2.02 1.83 3ix6A1 PRO 43 HG2 -0.76 -0.02 -0.04 -0.04 2.03 1.17 3ix6A1 PRO 43 HG3 -0.41 -0.00 0.02 -0.04 2.03 1.60 3ix6A1 PRO 43 HD2 -1.52 0.03 0.04 -0.04 3.68 2.19 3ix6A1 PRO 43 HD3 -0.35 0.23 0.21 -0.04 3.65 3.70 3ix6A1 VAL 44 H -0.08 0.61 0.27 -0.55 8.24 8.49 3ix6A1 VAL 44 HA -0.21 0.07 0.86 -0.75 4.13 4.10 3ix6A1 VAL 44 HB 0.09 0.09 0.06 -0.04 2.12 2.32 3ix6A1 VAL 44 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.72 3ix6A1 VAL 44 HG23 0.13 -0.03 -0.15 -0.04 0.95 0.86 3ix6A1 LEU 45 H -0.27 0.19 -0.01 -0.55 8.37 7.74 3ix6A1 LEU 45 HA -0.06 0.27 0.39 -0.75 4.35 4.18 3ix6A1 LEU 45 HB2 -0.52 -0.02 -0.01 -0.04 1.64 1.05 3ix6A1 LEU 45 HB3 -0.00 0.04 -0.05 -0.04 1.64 1.58 3ix6A1 LEU 45 HG -0.27 -0.03 -0.71 -0.04 1.64 0.60 3ix6A1 LEU 45 HD13 -0.36 -0.03 -0.08 -0.04 0.93 0.43 3ix6A1 LEU 45 HD23 0.04 0.00 -0.19 -0.04 0.89 0.71 3ix6A1 LYS 49 HA -0.08 -0.05 0.18 -0.75 4.32 3.61 3ix6A1 LYS 49 HB2 -0.05 0.01 0.05 -0.04 1.87 1.84 3ix6A1 LYS 49 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 3ix6A1 LYS 49 HG2 -0.14 -0.02 -0.08 -0.04 1.46 1.18 3ix6A1 LYS 49 HG3 -0.33 -0.05 -0.35 -0.04 1.46 0.69 3ix6A1 LYS 49 HD2 -0.12 0.01 0.02 -0.04 1.69 1.56 3ix6A1 LYS 49 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.54 3ix6A1 LYS 49 HE2 -0.43 0.05 -0.21 -0.04 2.99 2.36 3ix6A1 LYS 49 HE3 -0.15 0.03 0.00 -0.04 2.99 2.83 3ix6A1 LEU 50 H -0.13 0.23 0.07 -0.55 8.37 8.00 3ix6A1 LEU 50 HA -0.01 0.14 0.80 -0.75 4.35 4.52 3ix6A1 HIS 51 H 0.32 0.19 0.11 -0.55 8.41 8.49 3ix6A1 HIS 51 HA 0.08 0.13 0.68 -0.75 4.63 4.77 3ix6A1 HIS 51 HB2 0.10 0.03 0.19 -0.04 3.26 3.54 3ix6A1 HIS 51 HB3 0.06 -0.09 0.07 -0.04 3.20 3.20 3ix6A1 HIS 51 HD2 0.05 -0.02 0.01 -0.04 6.97 6.96 3ix6A1 HIS 51 HE1 0.03 0.06 -0.06 -0.04 7.75 7.73 3ix6A1 LEU 52 H 0.09 0.30 0.25 -0.55 8.37 8.47 3ix6A1 LEU 52 HA 0.14 0.09 0.36 -0.75 4.35 4.20 3ix6A1 LEU 52 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 3ix6A1 LEU 52 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 3ix6A1 LEU 52 HG 0.06 -0.06 -0.01 -0.04 1.64 1.59 3ix6A1 LEU 52 HD13 0.11 0.03 -0.12 -0.04 0.93 0.91 3ix6A1 LEU 52 HD23 -0.20 0.02 -0.06 -0.04 0.89 0.61 3ix6A1 ARG 53 H 0.17 0.13 -0.15 -0.55 8.46 8.06 3ix6A1 ARG 53 HA 0.34 0.09 0.26 -0.75 4.34 4.29 3ix6A1 ARG 53 HB2 0.07 0.07 0.08 -0.04 1.90 2.08 3ix6A1 ARG 53 HB3 0.24 0.04 0.11 -0.04 1.80 2.14 3ix6A1 ARG 53 HG2 0.11 -0.09 0.01 -0.04 1.67 1.66 3ix6A1 ARG 53 HG3 0.06 0.04 -0.15 -0.04 1.67 1.58 3ix6A1 ARG 53 HD2 0.07 -0.00 0.02 -0.04 3.22 3.27 3ix6A1 ARG 53 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 3ix6A1 SER 54 H 0.08 0.20 -0.27 -0.55 8.46 7.92 3ix6A1 SER 54 HA 0.06 0.08 0.42 -0.75 4.49 4.29 3ix6A1 SER 54 HB2 -0.07 0.12 0.11 -0.04 3.95 4.07 3ix6A1 SER 54 HB3 -0.09 -0.03 0.01 -0.04 3.93 3.78 3ix6A1 ILE 55 H 0.04 0.19 -0.18 -0.55 8.25 7.75 3ix6A1 ILE 55 HA -0.00 -0.00 0.39 -0.75 4.18 3.82 3ix6A1 ILE 55 HB 0.07 0.17 0.16 -0.04 1.89 2.24 3ix6A1 ILE 55 HG12 0.27 0.05 0.04 -0.04 1.49 1.80 3ix6A1 ILE 55 HG13 0.23 0.07 0.05 -0.04 1.21 1.51 3ix6A1 ILE 55 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 3ix6A1 ILE 55 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 3ix6A1 ILE 56 H 0.01 0.52 -0.18 -0.55 8.25 8.05 3ix6A1 ILE 56 HA -0.22 0.06 0.34 -0.75 4.18 3.60 3ix6A1 ILE 56 HB 0.05 0.03 0.11 -0.04 1.89 2.03 3ix6A1 ILE 56 HG12 -0.45 0.01 -0.08 -0.04 1.49 0.93 3ix6A1 ILE 56 HG13 -0.13 0.10 -0.04 -0.04 1.21 1.10 3ix6A1 ILE 56 HG23 -0.43 0.01 -0.11 -0.04 0.93 0.36 3ix6A1 ILE 56 HD13 -0.27 -0.00 -0.11 -0.04 0.88 0.45 3ix6A1 HIS 57 H 0.06 0.67 0.04 -0.55 8.41 8.63 3ix6A1 HIS 57 HA 0.31 0.00 0.32 -0.75 4.63 4.51 3ix6A1 HIS 57 HB2 -0.01 0.05 0.17 -0.04 3.26 3.43 3ix6A1 HIS 57 HB3 0.08 -0.05 -0.05 -0.04 3.20 3.14 3ix6A1 HIS 57 HD2 -0.29 -0.03 -0.07 -0.04 6.97 6.55 3ix6A1 HIS 57 HE1 -0.24 -0.05 0.03 -0.04 7.75 7.45 3ix6A1 GLU 58 H 0.10 0.71 -0.15 -0.55 8.60 8.71 3ix6A1 GLU 58 HA 0.14 -0.04 0.37 -0.75 4.29 4.00 3ix6A1 GLU 58 HB2 0.06 -0.03 0.08 -0.04 2.09 2.17 3ix6A1 GLU 58 HB3 -0.08 0.11 0.11 -0.04 1.99 2.09 3ix6A1 GLU 58 HG2 -1.18 -0.01 -0.28 -0.04 2.34 0.84 3ix6A1 GLU 58 HG3 0.28 -0.07 -0.02 -0.04 2.34 2.50 3ix6A1 LEU 59 H -0.10 0.60 -0.18 -0.55 8.37 8.14 3ix6A1 LEU 59 HA -0.16 -0.05 0.44 -0.75 4.35 3.83 3ix6A1 LEU 59 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 3ix6A1 LEU 59 HB3 -0.10 0.11 0.15 -0.04 1.64 1.76 3ix6A1 LEU 59 HG 0.05 0.01 -0.21 -0.04 1.64 1.45 3ix6A1 LEU 59 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.07 3ix6A1 LEU 59 HD23 -0.14 0.02 -0.05 -0.04 0.89 0.67 3ix6A1 LEU 60 H 0.04 0.66 -0.05 -0.55 8.37 8.48 3ix6A1 LEU 60 HA 0.13 0.04 0.33 -0.75 4.35 4.10 3ix6A1 LEU 60 HB2 0.17 0.05 0.07 -0.04 1.64 1.88 3ix6A1 LEU 60 HB3 0.09 0.03 -0.04 -0.04 1.64 1.68 3ix6A1 LEU 60 HG 0.05 0.22 -0.05 -0.04 1.64 1.81 3ix6A1 LEU 60 HD13 0.32 -0.01 -0.29 -0.04 0.93 0.91 3ix6A1 LEU 60 HD23 0.24 0.03 -0.19 -0.04 0.89 0.93 3ix6A1 TRP 61 H 0.21 0.59 -0.28 -0.55 7.97 7.94 3ix6A1 TRP 61 HA -0.21 -0.01 0.48 -0.75 4.62 4.13 3ix6A1 TRP 61 HB2 0.10 -0.03 0.03 -0.04 3.23 3.28 3ix6A1 TRP 61 HB3 -0.10 0.13 0.17 -0.04 3.23 3.39 3ix6A1 TRP 61 HD1 0.01 -0.06 0.01 -0.04 7.22 7.14 3ix6A1 TRP 61 HE1 -0.01 0.32 -0.11 -0.04 10.20 10.36 3ix6A1 TRP 61 HE3 -0.33 0.12 0.01 -0.04 7.59 7.34 3ix6A1 TRP 61 HZ2 -0.21 0.05 -0.35 -0.04 7.44 6.89 3ix6A1 TRP 61 HZ3 -0.84 -0.05 -0.06 -0.04 7.13 6.14 3ix6A1 TRP 61 HH2 -1.08 -0.03 -0.07 -0.04 7.19 5.97 3ix6A1 PHE 62 H -0.09 0.71 0.02 -0.55 8.34 8.42 3ix6A1 PHE 62 HA -0.69 -0.15 0.46 -0.75 4.62 3.48 3ix6A1 PHE 62 HB2 -0.12 0.25 0.19 -0.04 3.15 3.43 3ix6A1 PHE 62 HB3 -0.93 -0.06 -0.08 -0.04 3.06 1.95 3ix6A1 PHE 62 HD2 -0.52 -0.01 -0.02 -0.04 7.28 6.68 3ix6A1 PHE 62 HE2 0.04 -0.03 -0.05 -0.04 7.38 7.30 3ix6A1 PHE 62 HZ 0.58 -0.03 -0.05 -0.04 7.32 7.78 3ix6A1 LEU 63 H 0.21 0.61 -0.24 -0.55 8.37 8.40 3ix6A1 LEU 63 HA 0.45 -0.05 0.20 -0.75 4.35 4.20 3ix6A1 LEU 63 HB2 0.25 0.14 0.10 -0.04 1.64 2.09 3ix6A1 LEU 63 HB3 0.42 -0.06 -0.01 -0.04 1.64 1.95 3ix6A1 LEU 63 HG 0.39 0.08 -0.04 -0.04 1.64 2.02 3ix6A1 LEU 63 HD13 0.16 -0.00 -0.11 -0.04 0.93 0.94 3ix6A1 LEU 63 HD23 0.39 -0.03 -0.09 -0.04 0.89 1.12 3ix6A1 LYS 64 H 0.01 0.33 -0.42 -0.55 8.42 7.78 3ix6A1 LYS 64 HA 0.02 0.08 0.49 -0.75 4.32 4.15 3ix6A1 LYS 64 HB2 -0.08 0.02 0.12 -0.04 1.87 1.89 3ix6A1 LYS 64 HB3 -0.02 -0.09 0.12 -0.04 1.79 1.76 3ix6A1 LYS 64 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 3ix6A1 LYS 64 HG3 -0.02 0.40 0.10 -0.04 1.46 1.91 3ix6A1 LYS 64 HD2 -0.09 -0.08 0.01 -0.04 1.69 1.50 3ix6A1 LYS 64 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 3ix6A1 LYS 64 HE2 -0.67 -0.03 -0.25 -0.04 2.99 1.99 3ix6A1 LYS 64 HE3 -0.62 -0.09 -0.05 -0.04 2.99 2.19 3ix6A1 GLY 65 H -0.13 0.44 -0.19 -0.55 8.43 8.00 3ix6A1 GLY 65 HA2 -0.10 0.12 0.21 -0.51 4.01 3.73 3ix6A1 GLY 65 HA3 -0.06 0.07 0.33 -0.51 4.01 3.84 3ix6A1 ASP 66 H -0.17 0.11 -0.43 -0.55 8.40 7.36 3ix6A1 ASP 66 HA -0.05 0.11 0.59 -0.75 4.63 4.53 3ix6A1 ASP 66 HB2 0.06 -0.15 0.09 -0.04 2.71 2.67 3ix6A1 ASP 66 HB3 0.00 0.10 0.04 -0.04 2.70 2.80 3ix6A1 THR 67 H -0.02 0.16 0.19 -0.55 8.28 8.05 3ix6A1 THR 67 HA -0.13 0.11 0.67 -0.75 4.39 4.29 3ix6A1 THR 67 HB -0.09 0.09 0.18 -0.04 4.32 4.45 3ix6A1 THR 67 HG23 -0.18 -0.00 0.03 -0.04 1.22 1.02 3ix6A1 ASN 68 H 0.12 0.01 -0.08 -0.55 8.53 8.04 3ix6A1 ASN 68 HA 0.12 0.25 0.78 -0.75 4.76 5.16 3ix6A1 ASN 68 HB2 0.07 0.02 0.07 -0.04 2.88 3.01 3ix6A1 ASN 68 HB3 0.13 -0.05 0.05 -0.04 2.79 2.88 3ix6A1 ASN 68 HD21 0.03 0.35 0.04 -0.04 7.03 7.41 3ix6A1 ASN 68 HD22 0.04 -0.05 -0.07 -0.04 7.74 7.61 3ix6A1 ILE 69 H 0.08 0.83 0.32 -0.55 8.25 8.94 3ix6A1 ILE 69 HA -0.25 0.07 0.34 -0.75 4.18 3.59 3ix6A1 ILE 69 HB 0.03 0.21 0.13 -0.04 1.89 2.22 3ix6A1 ILE 69 HG12 -0.23 -0.13 0.06 -0.04 1.49 1.15 3ix6A1 ILE 69 HG13 -0.24 0.01 -0.04 -0.04 1.21 0.90 3ix6A1 ILE 69 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3ix6A1 ILE 69 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.66 3ix6A1 ALA 70 H 0.07 0.12 -0.52 -0.55 8.40 7.52 3ix6A1 ALA 70 HA -0.03 0.04 0.20 -0.75 4.34 3.80 3ix6A1 ALA 70 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 3ix6A1 TYR 71 H 0.18 0.20 -0.18 -0.55 8.29 7.94 3ix6A1 TYR 71 HA -0.03 0.08 0.42 -0.75 4.56 4.27 3ix6A1 TYR 71 HB2 0.14 0.03 0.06 -0.04 3.06 3.25 3ix6A1 TYR 71 HB3 0.13 0.02 0.03 -0.04 2.98 3.12 3ix6A1 TYR 71 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 3ix6A1 TYR 71 HE2 0.19 0.01 -0.02 -0.04 6.85 6.99 3ix6A1 LEU 72 H -0.32 0.20 -0.20 -0.55 8.37 7.50 3ix6A1 LEU 72 HA -0.42 0.03 0.46 -0.75 4.35 3.67 3ix6A1 LEU 72 HB2 -0.42 0.12 0.13 -0.04 1.64 1.43 3ix6A1 LEU 72 HB3 -0.30 0.06 0.02 -0.04 1.64 1.38 3ix6A1 LEU 72 HG -1.35 0.01 -0.02 -0.04 1.64 0.24 3ix6A1 LEU 72 HD13 -1.16 -0.02 -0.06 -0.04 0.93 -0.36 3ix6A1 LEU 72 HD23 -0.14 -0.00 -0.16 -0.04 0.89 0.54 3ix6A1 LYS 73 H -0.20 0.52 -0.04 -0.55 8.42 8.16 3ix6A1 LYS 73 HA -0.15 0.02 0.41 -0.75 4.32 3.85 3ix6A1 GLU 74 H -0.18 0.62 -0.14 -0.55 8.60 8.35 3ix6A1 GLU 74 HA -0.14 0.01 0.41 -0.75 4.29 3.82 3ix6A1 GLU 74 HB2 -0.10 -0.01 0.11 -0.04 2.09 2.05 3ix6A1 GLU 74 HB3 -0.22 0.10 0.13 -0.04 1.99 1.96 3ix6A1 GLU 74 HG2 -0.15 0.01 -0.08 -0.04 2.34 2.08 3ix6A1 GLU 74 HG3 -0.09 -0.03 0.08 -0.04 2.34 2.26 3ix6A1 ASN 75 H -0.43 0.26 -0.54 -0.55 8.53 7.27 3ix6A1 ASN 75 HA -0.38 0.19 0.93 -0.75 4.76 4.75 3ix6A1 ASN 75 HB2 -1.00 0.05 0.13 -0.04 2.88 2.02 3ix6A1 ASN 75 HB3 -1.31 -0.09 0.17 -0.04 2.79 1.52 3ix6A1 ASN 75 HD21 -0.64 -0.08 -0.04 -0.04 7.03 6.23 3ix6A1 ASN 75 HD22 -1.33 0.56 0.08 -0.04 7.74 7.01 3ix6A1 GLY 76 H -0.24 0.46 -0.28 -0.55 8.43 7.82 3ix6A1 GLY 76 HA2 -0.15 0.03 0.29 -0.51 4.01 3.66 3ix6A1 GLY 76 HA3 -0.16 -0.01 0.30 -0.51 4.01 3.63 3ix6A1 VAL 77 H -0.25 0.66 -0.18 -0.55 8.24 7.92 3ix6A1 VAL 77 HA -0.12 0.11 0.90 -0.75 4.13 4.26 3ix6A1 VAL 77 HB -0.21 -0.01 0.08 -0.04 2.12 1.93 3ix6A1 VAL 77 HG13 -0.05 -0.05 -0.06 -0.04 0.97 0.76 3ix6A1 VAL 77 HG23 -0.16 0.06 -0.12 -0.04 0.95 0.69 3ix6A1 THR 78 H -0.09 0.18 0.12 -0.55 8.28 7.93 3ix6A1 THR 78 HA -0.07 0.21 0.47 -0.75 4.39 4.24 3ix6A1 THR 78 HB -0.07 -0.01 0.08 -0.04 4.32 4.28 3ix6A1 THR 78 HG23 -0.08 0.05 -0.16 -0.04 1.22 0.99 3ix6A1 ILE 79 H -0.07 0.09 -0.08 -0.55 8.25 7.64 3ix6A1 ILE 79 HA -0.14 0.09 0.31 -0.75 4.18 3.68 3ix6A1 ILE 79 HB -0.02 -0.01 0.00 -0.04 1.89 1.83 3ix6A1 ILE 79 HG12 -0.19 0.05 0.04 -0.04 1.49 1.35 3ix6A1 ILE 79 HG13 -0.10 -0.12 0.07 -0.04 1.21 1.02 3ix6A1 ILE 79 HG23 -0.55 0.02 -0.12 -0.04 0.93 0.23 3ix6A1 ILE 79 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.71 3ix6A1 TRP 80 H 0.17 0.08 -0.40 -0.55 7.97 7.28 3ix6A1 TRP 80 HA 0.34 0.23 0.71 -0.75 4.62 5.14 3ix6A1 TRP 80 HB2 -0.14 0.02 -0.05 -0.04 3.23 3.02 3ix6A1 TRP 80 HB3 0.15 0.03 0.05 -0.04 3.23 3.42 3ix6A1 TRP 80 HD1 -0.19 -0.03 -0.10 -0.04 7.22 6.86 3ix6A1 TRP 80 HE1 0.36 0.01 -0.07 -0.04 10.20 10.46 3ix6A1 TRP 80 HE3 0.17 -0.00 -0.01 -0.04 7.59 7.71 3ix6A1 TRP 80 HZ2 0.72 -0.01 -0.03 -0.04 7.44 8.08 3ix6A1 TRP 80 HZ3 -0.22 0.05 -0.02 -0.04 7.13 6.90 3ix6A1 TRP 80 HH2 0.06 -0.00 -0.01 -0.04 7.19 7.20 3ix6A1 ASP 81 H 0.06 0.44 -0.23 -0.55 8.40 8.13 3ix6A1 ASP 81 HA 0.06 0.04 0.32 -0.75 4.63 4.29 3ix6A1 ASP 81 HB2 -0.04 0.07 0.14 -0.04 2.71 2.83 3ix6A1 ASP 81 HB3 -0.04 0.04 -0.01 -0.04 2.70 2.65 3ix6A1 GLU 82 H -0.12 0.15 -0.12 -0.55 8.60 7.96 3ix6A1 GLU 82 HA -0.20 0.07 0.24 -0.75 4.29 3.64 3ix6A1 GLU 82 HB2 -0.61 0.03 0.06 -0.04 2.09 1.53 3ix6A1 GLU 82 HB3 -0.31 -0.02 0.08 -0.04 1.99 1.69 3ix6A1 GLU 82 HG2 -0.40 -0.04 -0.02 -0.04 2.34 1.84 3ix6A1 GLU 82 HG3 -1.91 0.04 -0.14 -0.04 2.34 0.29 3ix6A1 TRP 83 H 0.17 0.22 -0.62 -0.55 7.97 7.19 3ix6A1 TRP 83 HA 0.08 0.16 0.70 -0.75 4.62 4.80 3ix6A1 TRP 83 HB2 0.34 0.05 0.00 -0.04 3.23 3.58 3ix6A1 TRP 83 HB3 0.19 -0.09 0.09 -0.04 3.23 3.38 3ix6A1 TRP 83 HD1 0.07 -0.01 -0.00 -0.04 7.22 7.24 3ix6A1 TRP 83 HE1 -0.15 0.02 -0.02 -0.04 10.20 10.00 3ix6A1 TRP 83 HE3 0.07 -0.02 -0.06 -0.04 7.59 7.55 3ix6A1 TRP 83 HZ2 -0.02 -0.04 -0.04 -0.04 7.44 7.31 3ix6A1 TRP 83 HZ3 0.04 0.06 -0.06 -0.04 7.13 7.13 3ix6A1 TRP 83 HH2 0.03 0.02 -0.02 -0.04 7.19 7.17 3ix6A1 ALA 84 H 0.18 0.42 -0.02 -0.55 8.40 8.43 3ix6A1 ALA 84 HA 0.16 0.13 0.44 -0.75 4.34 4.32 3ix6A1 ALA 84 HB3 0.09 -0.04 0.01 -0.04 1.41 1.44 3ix6A1 ASP 85 H 0.07 0.52 0.25 -0.55 8.40 8.70 3ix6A1 ASP 85 HA 0.04 0.24 0.77 -0.75 4.63 4.92 3ix6A1 ASP 85 HB2 0.02 -0.09 0.21 -0.04 2.71 2.81 3ix6A1 ASP 85 HB3 0.04 0.14 0.12 -0.04 2.70 2.96 3ix6A1 GLU 86 H 0.01 0.18 0.15 -0.55 8.60 8.41 3ix6A1 GLU 86 HA 0.00 0.12 0.35 -0.75 4.29 4.01 3ix6A1 GLU 86 HB2 0.00 0.04 0.04 -0.04 2.09 2.13 3ix6A1 GLU 86 HB3 0.00 0.05 0.14 -0.04 1.99 2.13 3ix6A1 GLU 86 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 3ix6A1 GLU 86 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 3ix6A1 ASN 87 H 0.01 0.01 -0.32 -0.55 8.53 7.69 3ix6A1 ASN 87 HA 0.01 0.20 0.64 -0.75 4.76 4.85 3ix6A1 ASN 87 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 3ix6A1 ASN 87 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 3ix6A1 ASN 87 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 3ix6A1 ASN 87 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 3ix6A1 GLY 88 H 0.02 0.81 -0.27 -0.55 8.43 8.44 3ix6A1 GLY 88 HA2 0.03 0.11 0.27 -0.51 4.01 3.92 3ix6A1 GLY 88 HA3 0.02 0.03 0.56 -0.51 4.01 4.12 3ix6A1 ASP 89 H 0.03 -0.03 -0.22 -0.55 8.40 7.64 3ix6A1 ASP 89 HA 0.05 0.11 0.66 -0.75 4.63 4.70 3ix6A1 ASP 89 HB2 0.01 -0.11 0.06 -0.04 2.71 2.63 3ix6A1 ASP 89 HB3 -0.00 0.21 0.01 -0.04 2.70 2.88 3ix6A1 LEU 90 H 0.05 0.40 0.27 -0.55 8.37 8.54 3ix6A1 LEU 90 HA 0.11 0.22 0.80 -0.75 4.35 4.72 3ix6A1 LEU 90 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 3ix6A1 LEU 90 HB3 0.08 -0.11 0.13 -0.04 1.64 1.70 3ix6A1 LEU 90 HG 0.16 -0.03 -0.20 -0.04 1.64 1.53 3ix6A1 LEU 90 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 3ix6A1 LEU 90 HD23 0.43 0.06 -0.25 -0.04 0.89 1.08 3ix6A1 GLY 91 H 0.02 0.09 0.10 -0.55 8.43 8.09 3ix6A1 GLY 91 HA2 -0.11 0.14 0.55 -0.51 4.01 4.07 3ix6A1 GLY 91 HA3 -0.09 0.04 0.38 -0.51 4.01 3.83 3ix6A1 PRO 92 HA -0.41 0.11 0.56 -0.51 4.44 4.19 3ix6A1 PRO 92 HB2 -0.07 0.03 0.19 -0.04 2.28 2.40 3ix6A1 PRO 92 HB3 -0.32 0.07 0.10 -0.04 2.02 1.83 3ix6A1 PRO 92 HG2 -0.18 0.01 0.06 -0.04 2.03 1.89 3ix6A1 PRO 92 HG3 -0.18 0.07 0.07 -0.04 2.03 1.95 3ix6A1 PRO 92 HD2 -0.14 0.05 0.16 -0.04 3.68 3.70 3ix6A1 PRO 92 HD3 -0.20 0.16 0.12 -0.04 3.65 3.69 3ix6A1 VAL 93 H -0.23 0.43 -0.06 -0.55 8.24 7.83 3ix6A1 VAL 93 HA -0.35 0.19 0.41 -0.75 4.13 3.64 3ix6A1 VAL 93 HB -0.60 -0.15 0.14 -0.04 2.12 1.46 3ix6A1 VAL 93 HG13 -0.23 0.02 -0.09 -0.04 0.97 0.62 3ix6A1 VAL 93 HG23 -0.41 0.04 -0.03 -0.04 0.95 0.51 3ix6A1 TYR 94 H -0.65 0.13 0.12 -0.55 8.29 7.34 3ix6A1 TYR 94 HA -0.45 0.11 0.29 -0.75 4.56 3.75 3ix6A1 TYR 94 HB2 -1.83 -0.04 0.13 -0.04 3.06 1.28 3ix6A1 TYR 94 HB3 -2.20 0.06 -0.02 -0.04 2.98 0.79 3ix6A1 TYR 94 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 3ix6A1 TYR 94 HE2 0.42 0.13 0.04 -0.04 6.85 7.40 3ix6A1 GLY 95 H -0.70 0.08 -0.13 -0.55 8.43 7.13 3ix6A1 GLY 95 HA2 -0.33 0.19 0.42 -0.51 4.01 3.79 3ix6A1 GLY 95 HA3 -0.48 0.10 0.26 -0.51 4.01 3.38 3ix6A1 TYR 96 H -0.15 0.12 -0.37 -0.55 8.29 7.34 3ix6A1 TYR 96 HA -0.09 0.15 0.47 -0.75 4.56 4.34 3ix6A1 TYR 96 HB2 -0.16 -0.05 0.04 -0.04 3.06 2.85 3ix6A1 TYR 96 HB3 -0.18 0.09 0.00 -0.04 2.98 2.85 3ix6A1 TYR 96 HD2 -0.12 0.01 -0.06 -0.04 7.15 6.94 3ix6A1 TYR 96 HE2 -0.11 -0.03 0.00 -0.04 6.85 6.67 3ix6A1 GLN 97 H 0.01 0.40 -0.17 -0.55 8.47 8.17 3ix6A1 GLN 97 HA -0.02 0.04 0.33 -0.75 4.36 3.96 3ix6A1 GLN 97 HB2 0.26 -0.02 0.09 -0.04 2.15 2.44 3ix6A1 GLN 97 HB3 0.42 0.03 0.08 -0.04 2.02 2.51 3ix6A1 GLN 97 HG2 0.04 -0.07 -0.09 -0.04 2.40 2.24 3ix6A1 GLN 97 HG3 -0.04 0.08 -0.05 -0.04 2.39 2.34 3ix6A1 GLN 97 HE21 -0.33 -0.23 -0.07 -0.04 6.97 6.29 3ix6A1 GLN 97 HE22 -0.09 0.17 0.08 -0.04 7.69 7.81 3ix6A1 TRP 98 H 0.29 0.70 -0.11 -0.55 7.97 8.30 3ix6A1 TRP 98 HA 0.16 0.01 0.44 -0.75 4.62 4.48 3ix6A1 TRP 98 HB2 0.08 0.15 0.08 -0.04 3.23 3.50 3ix6A1 TRP 98 HB3 0.15 -0.10 -0.08 -0.04 3.23 3.16 3ix6A1 TRP 98 HD1 0.28 0.03 -0.20 -0.04 7.22 7.29 3ix6A1 TRP 98 HE1 0.53 -0.01 -0.16 -0.04 10.20 10.53 3ix6A1 TRP 98 HE3 0.19 0.08 -0.23 -0.04 7.59 7.58 3ix6A1 TRP 98 HZ2 -0.10 -0.03 -0.11 -0.04 7.44 7.17 3ix6A1 TRP 98 HZ3 0.16 0.04 -0.12 -0.04 7.13 7.17 3ix6A1 TRP 98 HH2 -0.24 -0.01 -0.10 -0.04 7.19 6.80 3ix6A1 ARG 99 H 0.17 0.57 -0.06 -0.55 8.46 8.58 3ix6A1 ARG 99 HA 0.13 -0.13 0.80 -0.75 4.34 4.39 3ix6A1 ARG 99 HB2 0.01 0.15 0.09 -0.04 1.90 2.11 3ix6A1 ARG 99 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 3ix6A1 ARG 99 HG2 0.21 0.04 0.02 -0.04 1.67 1.90 3ix6A1 ARG 99 HG3 0.04 0.07 -0.23 -0.04 1.67 1.52 3ix6A1 ARG 99 HD2 0.29 -0.19 -0.17 -0.04 3.22 3.11 3ix6A1 ARG 99 HD3 0.35 0.18 -0.01 -0.04 3.22 3.69 3ix6A1 SER 100 H -0.02 0.39 -0.16 -0.55 8.46 8.13 3ix6A1 SER 100 HA 0.02 0.03 0.61 -0.75 4.49 4.39 3ix6A1 SER 100 HB2 -0.38 0.10 0.13 -0.04 3.95 3.76 3ix6A1 SER 100 HB3 -0.37 -0.08 0.17 -0.04 3.93 3.61 3ix6A1 TRP 101 H 0.21 0.50 0.10 -0.55 7.97 8.24 3ix6A1 TRP 101 HA -0.16 0.07 0.52 -0.75 4.62 4.30 3ix6A1 TRP 101 HB2 -0.01 0.31 0.27 -0.04 3.23 3.77 3ix6A1 TRP 101 HB3 -0.03 -0.15 0.22 -0.04 3.23 3.23 3ix6A1 TRP 101 HD1 -0.05 -0.13 -0.64 -0.04 7.22 6.36 3ix6A1 TRP 101 HE1 -0.02 -0.04 -0.09 -0.04 10.20 10.02 3ix6A1 TRP 101 HE3 0.07 0.21 0.07 -0.04 7.59 7.90 3ix6A1 TRP 101 HZ2 0.01 -0.06 0.01 -0.04 7.44 7.36 3ix6A1 TRP 101 HZ3 0.12 -0.11 -0.53 -0.04 7.13 6.57 3ix6A1 TRP 101 HH2 0.06 0.27 -0.34 -0.04 7.19 7.14 3ix6A1 PRO 102 HA -0.43 0.16 0.51 -0.51 4.44 4.17 3ix6A1 PRO 102 HB2 -0.16 0.01 0.02 -0.04 2.28 2.12 3ix6A1 PRO 102 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 3ix6A1 PRO 102 HG2 -0.50 -0.06 0.14 -0.04 2.03 1.57 3ix6A1 PRO 102 HG3 -0.15 -0.00 0.08 -0.04 2.03 1.92 3ix6A1 PRO 102 HD2 -0.98 -0.00 0.22 -0.04 3.68 2.88 3ix6A1 PRO 102 HD3 -0.47 0.27 0.25 -0.04 3.65 3.65 3ix6A1 ALA 103 H -0.12 0.79 0.30 -0.55 8.40 8.82 3ix6A1 ALA 103 HA 0.18 0.12 0.54 -0.75 4.34 4.43 3ix6A1 ALA 103 HB3 0.04 -0.05 0.00 -0.04 1.41 1.37 3ix6A1 PRO 104 HA 0.01 0.11 0.47 -0.51 4.44 4.51 3ix6A1 PRO 104 HB2 0.02 -0.05 0.11 -0.04 2.28 2.32 3ix6A1 PRO 104 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 3ix6A1 PRO 104 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 3ix6A1 PRO 104 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 3ix6A1 PRO 104 HD2 0.12 0.06 0.24 -0.04 3.68 4.06 3ix6A1 PRO 104 HD3 0.14 0.24 0.18 -0.04 3.65 4.16 3ix6A1 ASP 105 H 0.01 0.07 -0.16 -0.55 8.40 7.78 3ix6A1 ASP 105 HA 0.00 0.11 0.34 -0.75 4.63 4.33 3ix6A1 ASP 105 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 3ix6A1 ASP 105 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 3ix6A1 GLY 106 H -0.04 0.55 -0.61 -0.55 8.43 7.78 3ix6A1 GLY 106 HA2 -0.07 0.07 0.28 -0.51 4.01 3.78 3ix6A1 GLY 106 HA3 -0.02 0.10 0.69 -0.51 4.01 4.27 3ix6A1 ARG 107 H -0.03 -0.07 -0.26 -0.55 8.46 7.56 3ix6A1 ARG 107 HA 0.04 0.13 0.63 -0.75 4.34 4.39 3ix6A1 HIS 108 H 0.15 0.17 0.16 -0.55 8.41 8.34 3ix6A1 HIS 108 HA 0.04 0.38 0.77 -0.75 4.63 5.06 3ix6A1 HIS 108 HB2 -0.01 -0.06 0.06 -0.04 3.26 3.22 3ix6A1 HIS 108 HB3 -0.05 -0.01 -0.11 -0.04 3.20 2.99 3ix6A1 HIS 108 HD2 0.01 -0.05 -0.12 -0.04 6.97 6.77 3ix6A1 HIS 108 HE1 0.11 -0.04 -0.03 -0.04 7.75 7.75 3ix6A1 ILE 109 H 0.18 0.79 0.11 -0.55 8.25 8.78 3ix6A1 ILE 109 HA 0.06 0.10 0.79 -0.75 4.18 4.37 3ix6A1 ILE 109 HB 0.12 -0.01 0.14 -0.04 1.89 2.10 3ix6A1 ILE 109 HG12 0.16 0.14 -0.11 -0.04 1.49 1.64 3ix6A1 ILE 109 HG13 -0.02 -0.01 -0.07 -0.04 1.21 1.07 3ix6A1 ILE 109 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.65 3ix6A1 ILE 109 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 3ix6A1 ASP 110 H 0.05 0.18 0.08 -0.55 8.40 8.16 3ix6A1 ASP 110 HA 0.08 0.22 0.74 -0.75 4.63 4.92 3ix6A1 ASP 110 HB2 0.02 0.17 0.18 -0.04 2.71 3.04 3ix6A1 ASP 110 HB3 0.04 -0.08 0.26 -0.04 2.70 2.88 3ix6A1 GLN 111 H 0.10 0.61 0.15 -0.55 8.47 8.78 3ix6A1 GLN 111 HA -0.03 0.01 0.37 -0.75 4.36 3.95 3ix6A1 GLN 111 HB2 0.01 0.12 0.24 -0.04 2.15 2.48 3ix6A1 GLN 111 HB3 -0.12 -0.00 0.19 -0.04 2.02 2.05 3ix6A1 GLN 111 HG2 -0.14 -0.07 0.06 -0.04 2.40 2.21 3ix6A1 GLN 111 HG3 0.07 0.16 0.13 -0.04 2.39 2.72 3ix6A1 GLN 111 HE21 0.37 0.51 0.16 -0.04 6.97 7.97 3ix6A1 GLN 111 HE22 0.39 0.57 0.27 -0.04 7.69 8.88 3ix6A1 ILE 112 H 0.12 0.32 -0.11 -0.55 8.25 8.03 3ix6A1 ILE 112 HA -0.01 0.11 0.54 -0.75 4.18 4.06 3ix6A1 ILE 112 HB 0.36 0.01 0.02 -0.04 1.89 2.24 3ix6A1 ILE 112 HG12 0.25 0.11 -0.12 -0.04 1.49 1.70 3ix6A1 ILE 112 HG13 0.42 0.06 -0.11 -0.04 1.21 1.55 3ix6A1 ILE 112 HG23 0.13 0.00 -0.11 -0.04 0.93 0.92 3ix6A1 ILE 112 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.49 3ix6A1 ALA 113 H 0.17 0.13 -0.09 -0.55 8.40 8.06 3ix6A1 ALA 113 HA 0.21 0.05 0.44 -0.75 4.34 4.29 3ix6A1 ALA 113 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 3ix6A1 ASN 114 H 0.03 0.50 -0.24 -0.55 8.53 8.28 3ix6A1 ASN 114 HA 0.01 0.01 0.45 -0.75 4.76 4.48 3ix6A1 ASN 114 HB2 -0.02 0.10 0.13 -0.04 2.88 3.04 3ix6A1 ASN 114 HB3 -0.03 -0.02 -0.01 -0.04 2.79 2.69 3ix6A1 ASN 114 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.87 3ix6A1 ASN 114 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.59 3ix6A1 LEU 115 H -0.03 0.51 -0.18 -0.55 8.37 8.12 3ix6A1 LEU 115 HA -0.07 -0.01 0.48 -0.75 4.35 3.99 3ix6A1 LEU 115 HB2 -0.11 0.09 0.09 -0.04 1.64 1.67 3ix6A1 LEU 115 HB3 -0.11 0.14 0.22 -0.04 1.64 1.85 3ix6A1 LEU 115 HG -0.30 0.00 -0.29 -0.04 1.64 1.01 3ix6A1 LEU 115 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 3ix6A1 LEU 115 HD23 -0.47 -0.01 -0.12 -0.04 0.89 0.25 3ix6A1 LEU 116 H -0.03 0.56 -0.10 -0.55 8.37 8.25 3ix6A1 LEU 116 HA -0.14 0.04 0.31 -0.75 4.35 3.81 3ix6A1 LEU 116 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 3ix6A1 LEU 116 HB3 0.07 0.02 0.02 -0.04 1.64 1.70 3ix6A1 LEU 116 HG -0.09 0.09 0.03 -0.04 1.64 1.63 3ix6A1 LEU 116 HD13 -0.13 -0.04 -0.04 -0.04 0.93 0.68 3ix6A1 LEU 116 HD23 -0.13 0.00 -0.04 -0.04 0.89 0.69 3ix6A1 LYS 117 H 0.03 0.43 -0.26 -0.55 8.42 8.07 3ix6A1 LYS 117 HA 0.12 0.02 0.44 -0.75 4.32 4.15 3ix6A1 MET 118 H -0.01 0.66 -0.05 -0.55 8.47 8.52 3ix6A1 MET 118 HA -0.01 -0.08 0.40 -0.75 4.52 4.08 3ix6A1 MET 118 HB2 -0.04 0.16 0.19 -0.04 2.15 2.42 3ix6A1 MET 118 HB3 -0.03 -0.04 -0.06 -0.04 2.03 1.86 3ix6A1 MET 118 HG2 -0.02 -0.09 0.04 -0.04 2.63 2.53 3ix6A1 MET 118 HG3 -0.02 0.11 0.07 -0.04 2.56 2.68 3ix6A1 MET 118 HE3 -0.05 0.01 -0.05 -0.04 2.10 1.97 3ix6A1 LEU 119 H -0.11 0.62 -0.20 -0.55 8.37 8.15 3ix6A1 LEU 119 HA -0.11 -0.01 0.34 -0.75 4.35 3.83 3ix6A1 LEU 119 HB2 -0.30 0.10 0.07 -0.04 1.64 1.47 3ix6A1 LEU 119 HB3 -0.28 0.01 -0.06 -0.04 1.64 1.27 3ix6A1 LEU 119 HG -0.16 0.03 -0.05 -0.04 1.64 1.41 3ix6A1 LEU 119 HD13 -0.34 -0.02 -0.16 -0.04 0.93 0.37 3ix6A1 LEU 119 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 3ix6A1 HIS 120 H -0.08 0.38 -0.26 -0.55 8.41 7.91 3ix6A1 HIS 120 HA -0.02 0.11 0.62 -0.75 4.63 4.57 3ix6A1 HIS 120 HB2 -0.02 0.07 0.21 -0.04 3.26 3.48 3ix6A1 HIS 120 HB3 -0.02 -0.08 0.07 -0.04 3.20 3.13 3ix6A1 HIS 120 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 3ix6A1 HIS 120 HE1 -0.03 -0.09 -0.01 -0.04 7.75 7.57 3ix6A1 THR 121 H 0.04 0.40 -0.01 -0.55 8.28 8.17 3ix6A1 THR 121 HA 0.03 0.07 0.36 -0.75 4.39 4.10 3ix6A1 THR 121 HB 0.01 -0.08 0.01 -0.04 4.32 4.22 3ix6A1 THR 121 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 3ix6A1 ASN 122 H -0.01 0.69 0.03 -0.55 8.53 8.68 3ix6A1 ASN 122 HA -0.02 0.16 0.70 -0.75 4.76 4.85 3ix6A1 ASN 122 HB2 -0.01 0.04 -0.06 -0.04 2.88 2.81 3ix6A1 ASN 122 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.88 3ix6A1 ASN 122 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 3ix6A1 ASN 122 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 3ix6A1 PRO 123 HA -0.06 0.08 0.45 -0.51 4.44 4.40 3ix6A1 PRO 123 HB2 -0.06 -0.08 -0.05 -0.04 2.28 2.05 3ix6A1 PRO 123 HB3 -0.06 0.18 0.12 -0.04 2.02 2.22 3ix6A1 PRO 123 HG2 -0.04 -0.10 0.02 -0.04 2.03 1.87 3ix6A1 PRO 123 HG3 -0.03 0.09 0.02 -0.04 2.03 2.07 3ix6A1 PRO 123 HD2 -0.02 0.13 -0.20 -0.04 3.68 3.56 3ix6A1 PRO 123 HD3 -0.02 0.39 -0.36 -0.04 3.65 3.61 3ix6A1 GLN 124 H -0.05 0.06 -0.44 -0.55 8.47 7.50 3ix6A1 GLN 124 HA -0.12 0.20 0.63 -0.75 4.36 4.32 3ix6A1 GLN 124 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 3ix6A1 GLN 124 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.01 3ix6A1 GLN 124 HG2 -0.08 0.03 0.02 -0.04 2.40 2.34 3ix6A1 GLN 124 HG3 -0.06 -0.02 -0.07 -0.04 2.39 2.20 3ix6A1 GLN 124 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 3ix6A1 GLN 124 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.65 3ix6A1 SER 125 H -0.04 0.51 -0.31 -0.55 8.46 8.08 3ix6A1 SER 125 HA -0.01 -0.05 0.34 -0.75 4.49 4.01 3ix6A1 SER 125 HB2 -0.02 0.11 0.13 -0.04 3.95 4.13 3ix6A1 SER 125 HB3 -0.01 0.09 0.01 -0.04 3.93 3.98 3ix6A1 ARG 126 H 0.00 0.11 0.16 -0.55 8.46 8.18 3ix6A1 ARG 126 HA 0.05 0.25 0.79 -0.75 4.34 4.67 3ix6A1 ARG 126 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 3ix6A1 ARG 126 HB3 0.02 -0.01 0.19 -0.04 1.80 1.96 3ix6A1 ARG 126 HG2 0.05 0.06 0.01 -0.04 1.67 1.75 3ix6A1 ARG 126 HG3 0.01 0.07 -0.00 -0.04 1.67 1.71 3ix6A1 ARG 126 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 3ix6A1 ARG 126 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 3ix6A1 ARG 127 H 0.00 0.08 -0.30 -0.55 8.46 7.69 3ix6A1 ARG 127 HA -0.01 0.23 0.73 -0.75 4.34 4.53 3ix6A1 ARG 127 HB2 -0.04 0.00 0.19 -0.04 1.90 2.01 3ix6A1 ARG 127 HB3 -0.02 0.05 -0.09 -0.04 1.80 1.71 3ix6A1 ARG 127 HG2 -0.02 -0.10 -0.02 -0.04 1.67 1.49 3ix6A1 ARG 127 HG3 -0.03 0.04 0.01 -0.04 1.67 1.65 3ix6A1 ARG 127 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 3ix6A1 ARG 127 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3ix6A1 LEU 128 H 0.03 0.28 -0.23 -0.55 8.37 7.91 3ix6A1 LEU 128 HA -0.00 0.11 0.59 -0.75 4.35 4.31 3ix6A1 LEU 128 HB2 0.14 0.16 0.18 -0.04 1.64 2.07 3ix6A1 LEU 128 HB3 0.12 -0.02 0.10 -0.04 1.64 1.80 3ix6A1 LEU 128 HG 0.02 -0.12 -0.13 -0.04 1.64 1.37 3ix6A1 LEU 128 HD13 0.04 0.05 -0.15 -0.04 0.93 0.83 3ix6A1 LEU 128 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.71 3ix6A1 ILE 129 H -0.06 0.48 0.03 -0.55 8.25 8.15 3ix6A1 ILE 129 HA -0.11 0.32 1.04 -0.75 4.18 4.68 3ix6A1 ILE 129 HB -0.09 0.02 -0.01 -0.04 1.89 1.77 3ix6A1 ILE 129 HG12 -0.05 0.04 -0.21 -0.04 1.49 1.23 3ix6A1 ILE 129 HG13 -0.03 -0.16 -0.56 -0.04 1.21 0.42 3ix6A1 ILE 129 HG23 -0.12 -0.02 -0.23 -0.04 0.93 0.52 3ix6A1 ILE 129 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 3ix6A1 VAL 130 H -0.50 0.67 0.37 -0.55 8.24 8.22 3ix6A1 VAL 130 HA -0.31 0.16 0.79 -0.75 4.13 4.02 3ix6A1 VAL 130 HB -2.10 -0.06 0.08 -0.04 2.12 0.00 3ix6A1 VAL 130 HG13 -0.60 -0.00 -0.16 -0.04 0.97 0.17 3ix6A1 VAL 130 HG23 -0.38 0.02 -0.19 -0.04 0.95 0.36 3ix6A1 SER 131 H -0.14 0.24 0.13 -0.55 8.46 8.15 3ix6A1 SER 131 HA 0.18 0.17 1.22 -0.75 4.49 5.31 3ix6A1 SER 131 HB2 -0.03 -0.00 0.01 -0.04 3.95 3.89 3ix6A1 SER 131 HB3 -0.25 0.02 0.10 -0.04 3.93 3.76 3ix6A1 ALA 132 H 0.53 0.77 0.29 -0.55 8.40 9.45 3ix6A1 ALA 132 HA 0.62 0.19 0.80 -0.75 4.34 5.19 3ix6A1 ALA 132 HB3 0.68 0.03 0.08 -0.04 1.41 2.15 3ix6A1 TRP 133 H 0.61 0.15 0.07 -0.55 7.97 8.26 3ix6A1 TRP 133 HA 0.20 0.17 0.92 -0.75 4.62 5.15 3ix6A1 TRP 133 HB2 0.22 -0.02 0.07 -0.04 3.23 3.46 3ix6A1 TRP 133 HB3 0.20 -0.01 0.17 -0.04 3.23 3.56 3ix6A1 TRP 133 HD1 0.13 -0.01 -0.11 -0.04 7.22 7.19 3ix6A1 TRP 133 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 3ix6A1 TRP 133 HE3 0.16 0.03 -0.08 -0.04 7.59 7.65 3ix6A1 TRP 133 HZ2 0.07 -0.01 -0.05 -0.04 7.44 7.41 3ix6A1 TRP 133 HZ3 0.09 0.17 -0.11 -0.04 7.13 7.23 3ix6A1 TRP 133 HH2 0.07 0.02 -0.06 -0.04 7.19 7.18 3ix6A1 ASN 134 H -0.47 0.28 0.11 -0.55 8.53 7.90 3ix6A1 ASN 134 HA 0.12 0.27 0.94 -0.75 4.76 5.33 3ix6A1 ASN 134 HB2 -0.92 0.11 -0.07 -0.04 2.88 1.96 3ix6A1 ASN 134 HB3 -0.47 -0.06 0.19 -0.04 2.79 2.41 3ix6A1 ASN 134 HD21 -0.68 0.12 0.01 -0.04 7.03 6.44 3ix6A1 ASN 134 HD22 -1.53 0.05 0.00 -0.04 7.74 6.22 3ix6A1 PRO 135 HA -0.15 0.06 0.47 -0.51 4.44 4.31 3ix6A1 PRO 135 HB2 0.06 0.05 0.01 -0.04 2.28 2.35 3ix6A1 PRO 135 HB3 0.11 0.05 0.09 -0.04 2.02 2.24 3ix6A1 PRO 135 HG2 0.18 0.07 0.08 -0.04 2.03 2.32 3ix6A1 PRO 135 HG3 0.31 0.05 0.04 -0.04 2.03 2.39 3ix6A1 PRO 135 HD2 0.18 0.12 0.25 -0.04 3.68 4.19 3ix6A1 PRO 135 HD3 0.21 0.35 0.02 -0.04 3.65 4.19 3ix6A1 ALA 136 H -0.09 0.13 -0.28 -0.55 8.40 7.62 3ix6A1 ALA 136 HA -0.06 0.12 0.46 -0.75 4.34 4.10 3ix6A1 ALA 136 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3ix6A1 LEU 137 H -0.25 0.32 -0.36 -0.55 8.37 7.53 3ix6A1 LEU 137 HA -0.15 0.22 0.93 -0.75 4.35 4.59 3ix6A1 LEU 137 HB2 -0.32 0.05 0.13 -0.04 1.64 1.46 3ix6A1 LEU 137 HB3 -0.22 -0.01 0.02 -0.04 1.64 1.38 3ix6A1 LEU 137 HG -0.26 -0.07 -0.17 -0.04 1.64 1.09 3ix6A1 LEU 137 HD13 -0.25 0.01 0.03 -0.04 0.93 0.67 3ix6A1 LEU 137 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.73 3ix6A1 VAL 138 H -0.35 0.39 0.17 -0.55 8.24 7.89 3ix6A1 VAL 138 HA -0.32 0.03 0.16 -0.75 4.13 3.24 3ix6A1 VAL 138 HB -0.46 0.03 0.04 -0.04 2.12 1.69 3ix6A1 VAL 138 HG13 -1.65 0.03 0.06 -0.04 0.97 -0.63 3ix6A1 VAL 138 HG23 -0.33 0.01 0.04 -0.04 0.95 0.63 3ix6A1 ASP 139 H -0.11 0.15 -0.23 -0.55 8.40 7.67 3ix6A1 ASP 139 HA -0.01 0.10 0.37 -0.75 4.63 4.34 3ix6A1 ASP 139 HB2 -0.03 0.03 0.01 -0.04 2.71 2.68 3ix6A1 ASP 139 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 3ix6A1 GLU 140 H -0.08 0.35 -0.28 -0.55 8.60 8.04 3ix6A1 GLU 140 HA -0.02 0.17 0.83 -0.75 4.29 4.52 3ix6A1 MET 141 H -0.09 0.31 -0.21 -0.55 8.47 7.93 3ix6A1 MET 141 HA -0.06 0.01 0.59 -0.75 4.52 4.30 3ix6A1 MET 141 HB2 -0.12 0.14 -0.02 -0.04 2.15 2.10 3ix6A1 MET 141 HB3 -0.12 -0.13 -0.23 -0.04 2.03 1.50 3ix6A1 MET 141 HG2 -0.14 -0.06 -0.06 -0.04 2.63 2.32 3ix6A1 MET 141 HG3 -0.17 0.25 -0.16 -0.04 2.56 2.45 3ix6A1 MET 141 HE3 -0.19 -0.01 -0.16 -0.04 2.10 1.70 3ix6A1 ALA 142 H 0.01 0.09 0.14 -0.55 8.40 8.09 3ix6A1 ALA 142 HA 0.09 0.15 0.56 -0.75 4.34 4.38 3ix6A1 ALA 142 HB3 0.29 -0.00 0.09 -0.04 1.41 1.75 3ix6A1 LEU 143 H -0.19 0.01 -0.27 -0.55 8.37 7.38 3ix6A1 LEU 143 HA -0.26 0.24 0.60 -0.75 4.35 4.18 3ix6A1 LEU 143 HB2 -1.61 0.01 -0.14 -0.04 1.64 -0.14 3ix6A1 LEU 143 HB3 -0.53 -0.10 0.08 -0.04 1.64 1.05 3ix6A1 LEU 143 HG -0.23 0.07 -0.20 -0.04 1.64 1.24 3ix6A1 LEU 143 HD13 -0.23 0.01 0.01 -0.04 0.93 0.69 3ix6A1 LEU 143 HD23 -0.64 -0.03 -0.04 -0.04 0.89 0.13 3ix6A1 PRO 144 HA -0.11 0.06 0.50 -0.51 4.44 4.38 3ix6A1 PRO 144 HB2 0.29 -0.00 -0.09 -0.04 2.28 2.44 3ix6A1 PRO 144 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 3ix6A1 PRO 144 HG2 0.12 -0.01 -0.01 -0.04 2.03 2.08 3ix6A1 PRO 144 HG3 -0.00 0.28 0.04 -0.04 2.03 2.31 3ix6A1 PRO 144 HD2 0.02 0.04 0.03 -0.04 3.68 3.73 3ix6A1 PRO 144 HD3 -0.03 0.27 -0.34 -0.04 3.65 3.51 3ix6A1 PRO 145 HA -0.00 -0.04 0.36 -0.51 4.44 4.25 3ix6A1 PRO 145 HB2 0.43 0.01 -0.14 -0.04 2.28 2.54 3ix6A1 PRO 145 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 3ix6A1 PRO 145 HG2 0.00 0.46 0.20 -0.04 2.03 2.65 3ix6A1 PRO 145 HG3 -0.28 -0.01 0.14 -0.04 2.03 1.84 3ix6A1 PRO 145 HD2 -0.13 0.04 0.19 -0.04 3.68 3.74 3ix6A1 PRO 145 HD3 -0.18 0.13 0.26 -0.04 3.65 3.82 3ix6A1 CYS 146 H 0.18 0.10 0.17 -0.55 8.50 8.40 3ix6A1 CYS 146 HA 0.18 0.16 0.75 -0.75 4.58 4.90 3ix6A1 CYS 146 HB2 -0.18 -0.05 0.11 -0.04 2.97 2.81 3ix6A1 CYS 146 HB3 0.02 0.05 0.10 -0.04 2.97 3.11 3ix6A1 HIS 147 H 0.38 0.06 -0.08 -0.55 8.41 8.22 3ix6A1 HIS 147 HA 0.23 0.14 0.76 -0.75 4.63 5.01 3ix6A1 HIS 147 HB2 0.31 -0.01 0.13 -0.04 3.26 3.66 3ix6A1 HIS 147 HB3 0.16 0.06 -0.02 -0.04 3.20 3.34 3ix6A1 HIS 147 HD2 0.16 0.05 -0.17 -0.04 6.97 6.97 3ix6A1 HIS 147 HE1 0.25 0.01 -0.04 -0.04 7.75 7.92 3ix6A1 CYS 148 H 0.37 0.52 0.31 -0.55 8.50 9.15 3ix6A1 CYS 148 HA 0.57 0.04 -0.07 -0.75 4.58 4.36 3ix6A1 CYS 148 HB2 0.36 0.10 0.15 -0.04 2.97 3.54 3ix6A1 CYS 148 HB3 0.23 -0.04 -0.00 -0.04 2.97 3.11 3ix6A1 LEU 149 H 0.38 0.33 0.10 -0.55 8.37 8.64 3ix6A1 LEU 149 HA 0.26 0.24 0.98 -0.75 4.35 5.08 3ix6A1 LEU 149 HB2 0.19 0.04 -0.25 -0.04 1.64 1.57 3ix6A1 LEU 149 HB3 0.17 -0.08 -0.02 -0.04 1.64 1.68 3ix6A1 LEU 149 HG 0.01 0.10 -0.05 -0.04 1.64 1.66 3ix6A1 LEU 149 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3ix6A1 LEU 149 HD23 0.04 -0.00 -0.33 -0.04 0.89 0.56 3ix6A1 PHE 150 H -0.10 0.73 0.43 -0.55 8.34 8.84 3ix6A1 PHE 150 HA -0.04 0.27 0.96 -0.75 4.62 5.06 3ix6A1 PHE 150 HB2 -0.20 0.04 0.00 -0.04 3.15 2.95 3ix6A1 PHE 150 HB3 -0.11 -0.09 0.04 -0.04 3.06 2.87 3ix6A1 PHE 150 HD2 -0.05 -0.03 -0.24 -0.04 7.28 6.91 3ix6A1 PHE 150 HE2 0.03 0.01 -0.17 -0.04 7.38 7.22 3ix6A1 PHE 150 HZ -1.75 -0.00 -0.13 -0.04 7.32 5.41 3ix6A1 GLN 151 H -0.04 0.60 0.42 -0.55 8.47 8.90 3ix6A1 GLN 151 HA -0.05 0.32 1.05 -0.75 4.36 4.93 3ix6A1 GLN 151 HB2 -0.02 -0.07 -0.17 -0.04 2.15 1.85 3ix6A1 GLN 151 HB3 -0.03 -0.08 0.05 -0.04 2.02 1.93 3ix6A1 GLN 151 HG2 0.05 0.30 -0.12 -0.04 2.40 2.59 3ix6A1 GLN 151 HG3 0.01 -0.06 -0.19 -0.04 2.39 2.11 3ix6A1 GLN 151 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 3ix6A1 GLN 151 HE22 0.05 -0.01 -0.14 -0.04 7.69 7.55 3ix6A1 PHE 152 H 0.21 0.61 0.35 -0.55 8.34 8.96 3ix6A1 PHE 152 HA 0.12 0.32 1.19 -0.75 4.62 5.49 3ix6A1 PHE 152 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 3ix6A1 PHE 152 HB3 0.05 0.01 0.14 -0.04 3.06 3.22 3ix6A1 PHE 152 HD2 0.03 0.15 -0.09 -0.04 7.28 7.33 3ix6A1 PHE 152 HE2 0.11 -0.03 -0.16 -0.04 7.38 7.25 3ix6A1 PHE 152 HZ 0.23 -0.05 -0.18 -0.04 7.32 7.28 3ix6A1 TYR 153 H 0.33 0.48 0.36 -0.55 8.29 8.90 3ix6A1 TYR 153 HA 0.06 0.17 0.70 -0.75 4.56 4.74 3ix6A1 TYR 153 HB2 0.03 0.10 -0.27 -0.04 3.06 2.88 3ix6A1 TYR 153 HB3 0.04 -0.11 -0.10 -0.04 2.98 2.78 3ix6A1 TYR 153 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.97 3ix6A1 TYR 153 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.69 3ix6A1 VAL 154 H -0.38 0.34 0.22 -0.55 8.24 7.87 3ix6A1 VAL 154 HA -0.05 0.45 1.16 -0.75 4.13 4.94 3ix6A1 VAL 154 HB -0.13 0.29 0.17 -0.04 2.12 2.41 3ix6A1 VAL 154 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.65 3ix6A1 VAL 154 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 3ix6A1 ALA 155 H -0.04 0.63 0.27 -0.55 8.40 8.71 3ix6A1 ALA 155 HA -0.13 0.09 0.56 -0.75 4.34 4.11 3ix6A1 ALA 155 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 3ix6A1 ASN 156 H -0.03 0.17 0.11 -0.55 8.53 8.24 3ix6A1 ASN 156 HA -0.00 0.04 0.35 -0.75 4.76 4.39 3ix6A1 ASN 156 HB2 0.03 0.10 -0.02 -0.04 2.88 2.95 3ix6A1 ASN 156 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 3ix6A1 ASN 156 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 3ix6A1 ASN 156 HD22 0.00 0.02 0.10 -0.04 7.74 7.82 3ix6A1 GLY 157 H -0.02 0.04 -0.25 -0.55 8.43 7.66 3ix6A1 GLY 157 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 3ix6A1 GLY 157 HA3 0.01 0.07 0.31 -0.51 4.01 3.88 3ix6A1 ARG 158 H 0.02 0.43 -0.37 -0.55 8.46 7.98 3ix6A1 ARG 158 HA 0.04 0.31 0.99 -0.75 4.34 4.93 3ix6A1 ARG 158 HB2 0.06 0.05 0.03 -0.04 1.90 2.01 3ix6A1 ARG 158 HB3 0.07 -0.10 -0.21 -0.04 1.80 1.52 3ix6A1 ARG 158 HG2 0.04 0.05 -0.26 -0.04 1.67 1.46 3ix6A1 ARG 158 HG3 0.03 0.07 -0.31 -0.04 1.67 1.42 3ix6A1 ARG 158 HD2 0.05 -0.07 -0.05 -0.04 3.22 3.11 3ix6A1 ARG 158 HD3 0.05 0.01 -0.03 -0.04 3.22 3.20 3ix6A1 LEU 159 H 0.07 0.72 0.26 -0.55 8.37 8.87 3ix6A1 LEU 159 HA 0.12 0.31 1.04 -0.75 4.35 5.06 3ix6A1 LEU 159 HB2 0.04 0.02 -0.01 -0.04 1.64 1.65 3ix6A1 LEU 159 HB3 0.09 -0.02 0.12 -0.04 1.64 1.80 3ix6A1 LEU 159 HG 0.33 0.01 -0.26 -0.04 1.64 1.68 3ix6A1 LEU 159 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 3ix6A1 LEU 159 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.73 3ix6A1 SER 160 H 0.24 0.84 0.46 -0.55 8.46 9.47 3ix6A1 SER 160 HA 0.17 0.23 1.02 -0.75 4.49 5.15 3ix6A1 SER 160 HB2 0.25 0.03 0.08 -0.04 3.95 4.28 3ix6A1 SER 160 HB3 0.06 0.02 0.07 -0.04 3.93 4.05 3ix6A1 CYS 161 H 0.11 0.53 0.42 -0.55 8.50 9.02 3ix6A1 CYS 161 HA -0.27 0.37 1.07 -0.75 4.58 4.99 3ix6A1 CYS 161 HB2 -0.08 0.04 -0.14 -0.04 2.97 2.74 3ix6A1 CYS 161 HB3 0.22 -0.05 0.09 -0.04 2.97 3.19 3ix6A1 GLN 162 H -0.13 0.86 0.42 -0.55 8.47 9.07 3ix6A1 GLN 162 HA -0.18 0.28 1.22 -0.75 4.36 4.92 3ix6A1 GLN 162 HB2 -0.11 -0.02 -0.01 -0.04 2.15 1.97 3ix6A1 GLN 162 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.01 3ix6A1 GLN 162 HG2 -0.03 -0.04 -0.39 -0.04 2.40 1.91 3ix6A1 GLN 162 HG3 -0.13 0.09 -0.03 -0.04 2.39 2.28 3ix6A1 GLN 162 HE21 -0.07 -0.00 -0.09 -0.04 6.97 6.76 3ix6A1 GLN 162 HE22 -0.07 0.02 -0.09 -0.04 7.69 7.51 3ix6A1 LEU 163 H -0.16 0.63 0.38 -0.55 8.37 8.68 3ix6A1 LEU 163 HA 0.06 0.21 1.13 -0.75 4.35 5.00 3ix6A1 LEU 163 HB2 -0.35 -0.00 -0.02 -0.04 1.64 1.23 3ix6A1 LEU 163 HB3 -0.00 -0.00 0.15 -0.04 1.64 1.75 3ix6A1 LEU 163 HG 0.02 -0.03 -0.52 -0.04 1.64 1.07 3ix6A1 LEU 163 HD13 -0.25 0.02 -0.13 -0.04 0.93 0.53 3ix6A1 LEU 163 HD23 -0.67 -0.02 -0.12 -0.04 0.89 0.04 3ix6A1 TYR 164 H 0.21 0.90 0.39 -0.55 8.29 9.24 3ix6A1 TYR 164 HA 0.02 0.20 0.99 -0.75 4.56 5.03 3ix6A1 TYR 164 HB2 0.01 0.03 0.03 -0.04 3.06 3.09 3ix6A1 TYR 164 HB3 0.06 -0.08 0.20 -0.04 2.98 3.12 3ix6A1 TYR 164 HD2 -0.02 -0.06 -0.15 -0.04 7.15 6.88 3ix6A1 TYR 164 HE2 -0.09 -0.00 -0.14 -0.04 6.85 6.58 3ix6A1 GLN 165 H -0.36 0.91 0.25 -0.55 8.47 8.72 3ix6A1 GLN 165 HA 0.13 0.19 1.18 -0.75 4.36 5.11 3ix6A1 GLN 165 HB2 0.30 -0.03 -0.10 -0.04 2.15 2.28 3ix6A1 GLN 165 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 3ix6A1 GLN 165 HG2 0.11 -0.09 -0.37 -0.04 2.40 2.01 3ix6A1 GLN 165 HG3 0.25 0.10 -0.14 -0.04 2.39 2.55 3ix6A1 GLN 165 HE21 0.32 -0.12 -0.07 -0.04 6.97 7.06 3ix6A1 GLN 165 HE22 0.18 0.42 0.13 -0.04 7.69 8.38 3ix6A1 ARG 166 H 0.09 0.52 0.28 -0.55 8.46 8.80 3ix6A1 ARG 166 HA 0.01 -0.01 0.27 -0.75 4.34 3.86 3ix6A1 ARG 166 HB2 0.05 -0.02 0.10 -0.04 1.90 1.99 3ix6A1 ARG 166 HB3 0.06 0.00 0.11 -0.04 1.80 1.93 3ix6A1 ARG 166 HG2 0.12 0.14 0.24 -0.04 1.67 2.13 3ix6A1 ARG 166 HG3 0.10 -0.02 -0.10 -0.04 1.67 1.60 3ix6A1 ARG 166 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.04 3ix6A1 ARG 166 HD3 -0.35 -0.02 -0.01 -0.04 3.22 2.80 3ix6A1 SER 167 H 0.08 0.24 -0.23 -0.55 8.46 8.01 3ix6A1 SER 167 HA 0.18 0.23 0.94 -0.75 4.49 5.10 3ix6A1 SER 167 HB2 0.15 0.07 -0.13 -0.04 3.95 4.00 3ix6A1 SER 167 HB3 0.15 -0.03 0.05 -0.04 3.93 4.05 3ix6A1 ALA 168 H 0.07 0.71 0.23 -0.55 8.40 8.87 3ix6A1 ALA 168 HA 0.05 0.10 0.92 -0.75 4.34 4.66 3ix6A1 ALA 168 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.17 3ix6A1 ASP 169 H 0.02 0.20 0.10 -0.55 8.40 8.17 3ix6A1 ASP 169 HA -0.37 0.29 0.82 -0.75 4.63 4.61 3ix6A1 ASP 169 HB2 0.30 0.13 0.12 -0.04 2.71 3.23 3ix6A1 ASP 169 HB3 0.17 -0.03 0.25 -0.04 2.70 3.06 3ix6A1 ILE 170 H -0.08 0.85 0.32 -0.55 8.25 8.79 3ix6A1 ILE 170 HA 0.09 -0.02 0.25 -0.75 4.18 3.75 3ix6A1 ILE 170 HB 0.00 0.02 -0.02 -0.04 1.89 1.85 3ix6A1 ILE 170 HG12 0.08 0.03 -0.01 -0.04 1.49 1.55 3ix6A1 ILE 170 HG13 0.10 0.00 -0.27 -0.04 1.21 1.00 3ix6A1 ILE 170 HG23 -0.10 0.05 -0.08 -0.04 0.93 0.76 3ix6A1 ILE 170 HD13 -0.04 0.02 -0.21 -0.04 0.88 0.61 3ix6A1 PHE 171 H 0.26 -0.03 -0.27 -0.55 8.34 7.76 3ix6A1 PHE 171 HA 0.14 0.27 0.66 -0.75 4.62 4.94 3ix6A1 PHE 171 HB2 0.09 0.02 0.02 -0.04 3.15 3.24 3ix6A1 PHE 171 HB3 0.06 -0.11 0.11 -0.04 3.06 3.07 3ix6A1 PHE 171 HD2 -0.34 -0.03 -0.07 -0.04 7.28 6.80 3ix6A1 PHE 171 HE2 -0.11 0.05 -0.12 -0.04 7.38 7.17 3ix6A1 PHE 171 HZ -0.01 0.04 -0.10 -0.04 7.32 7.22 3ix6A1 LEU 172 H 0.20 -0.06 0.04 -0.55 8.37 8.01 3ix6A1 LEU 172 HA -0.15 0.27 0.71 -0.75 4.35 4.43 3ix6A1 LEU 172 HB2 0.21 -0.09 0.10 -0.04 1.64 1.82 3ix6A1 LEU 172 HB3 0.15 0.04 0.03 -0.04 1.64 1.81 3ix6A1 LEU 172 HG -0.03 -0.08 -0.03 -0.04 1.64 1.47 3ix6A1 LEU 172 HD13 0.20 0.01 0.00 -0.04 0.93 1.10 3ix6A1 LEU 172 HD23 -0.09 0.04 -0.03 -0.04 0.89 0.77 3ix6A1 GLY 173 H 0.13 0.30 0.01 -0.55 8.43 8.31 3ix6A1 GLY 173 HA2 0.28 0.18 0.71 -0.51 4.01 4.66 3ix6A1 GLY 173 HA3 0.18 -0.04 0.32 -0.51 4.01 3.97 3ix6A1 VAL 174 H 0.12 0.48 0.05 -0.55 8.24 8.34 3ix6A1 VAL 174 HA 0.23 -0.05 0.23 -0.75 4.13 3.78 3ix6A1 VAL 174 HB 0.21 0.24 0.09 -0.04 2.12 2.62 3ix6A1 VAL 174 HG13 0.24 0.00 -0.16 -0.04 0.97 1.02 3ix6A1 VAL 174 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.78 3ix6A1 PRO 175 HA -0.42 0.05 0.36 -0.51 4.44 3.92 3ix6A1 PRO 175 HB2 -0.69 0.01 -0.06 -0.04 2.28 1.50 3ix6A1 PRO 175 HB3 -0.55 0.12 0.06 -0.04 2.02 1.61 3ix6A1 PRO 175 HG2 -0.43 0.19 -0.03 -0.04 2.03 1.72 3ix6A1 PRO 175 HG3 -0.76 0.02 0.02 -0.04 2.03 1.27 3ix6A1 PRO 175 HD2 -0.17 0.02 -0.65 -0.04 3.68 2.83 3ix6A1 PRO 175 HD3 -0.04 0.22 -0.12 -0.04 3.65 3.67 3ix6A1 PHE 176 H -0.17 0.30 -0.30 -0.55 8.34 7.61 3ix6A1 PHE 176 HA -0.05 0.03 0.46 -0.75 4.62 4.30 3ix6A1 PHE 176 HB2 0.03 0.17 0.15 -0.04 3.15 3.47 3ix6A1 PHE 176 HB3 0.03 -0.08 -0.01 -0.04 3.06 2.96 3ix6A1 PHE 176 HD2 -0.00 0.07 0.09 -0.04 7.28 7.39 3ix6A1 PHE 176 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 3ix6A1 PHE 176 HZ 0.00 -0.03 0.07 -0.04 7.32 7.32 3ix6A1 ASN 177 H 0.18 0.50 -0.06 -0.55 8.53 8.61 3ix6A1 ASN 177 HA 0.10 -0.02 0.39 -0.75 4.76 4.48 3ix6A1 ASN 177 HB2 0.24 0.08 0.02 -0.04 2.88 3.17 3ix6A1 ASN 177 HB3 0.08 -0.04 -0.03 -0.04 2.79 2.76 3ix6A1 ASN 177 HD21 0.39 -0.02 -0.05 -0.04 7.03 7.30 3ix6A1 ASN 177 HD22 0.36 -0.03 -0.07 -0.04 7.74 7.95 3ix6A1 ILE 178 H -0.08 0.70 -0.20 -0.55 8.25 8.12 3ix6A1 ILE 178 HA -0.32 -0.03 0.30 -0.75 4.18 3.37 3ix6A1 ILE 178 HB -0.33 0.17 0.14 -0.04 1.89 1.84 3ix6A1 ILE 178 HG12 0.13 -0.05 -0.07 -0.04 1.49 1.46 3ix6A1 ILE 178 HG13 0.16 -0.03 -0.04 -0.04 1.21 1.25 3ix6A1 ILE 178 HG23 -0.76 0.00 -0.13 -0.04 0.93 -0.00 3ix6A1 ILE 178 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.58 3ix6A1 ALA 179 H -0.21 0.49 -0.11 -0.55 8.40 8.02 3ix6A1 ALA 179 HA -0.49 0.06 0.34 -0.75 4.34 3.49 3ix6A1 ALA 179 HB3 0.07 0.02 0.07 -0.04 1.41 1.54 3ix6A1 SER 180 H -0.07 0.60 -0.19 -0.55 8.46 8.25 3ix6A1 SER 180 HA -0.09 0.01 0.28 -0.75 4.49 3.93 3ix6A1 SER 180 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 3ix6A1 SER 180 HB3 -0.06 0.10 0.15 -0.04 3.93 4.08 3ix6A1 TYR 181 H -0.25 0.52 -0.10 -0.55 8.29 7.91 3ix6A1 TYR 181 HA -0.32 0.02 0.47 -0.75 4.56 3.97 3ix6A1 TYR 181 HB2 -1.08 0.13 0.07 -0.04 3.06 2.14 3ix6A1 TYR 181 HB3 -0.83 -0.02 -0.05 -0.04 2.98 2.03 3ix6A1 TYR 181 HD2 -0.52 0.13 -0.02 -0.04 7.15 6.70 3ix6A1 TYR 181 HE2 -1.51 -0.02 -0.09 -0.04 6.85 5.19 3ix6A1 ALA 182 H -0.61 0.71 -0.08 -0.55 8.40 7.87 3ix6A1 ALA 182 HA -0.25 -0.01 0.46 -0.75 4.34 3.79 3ix6A1 ALA 182 HB3 -0.49 0.02 0.08 -0.04 1.41 0.98 3ix6A1 LEU 183 H -0.06 0.62 -0.24 -0.55 8.37 8.14 3ix6A1 LEU 183 HA 0.16 0.02 0.34 -0.75 4.35 4.12 3ix6A1 LEU 183 HB2 0.14 0.05 0.05 -0.04 1.64 1.84 3ix6A1 LEU 183 HB3 -0.09 0.11 0.09 -0.04 1.64 1.71 3ix6A1 LEU 183 HG -0.30 -0.02 -0.21 -0.04 1.64 1.07 3ix6A1 LEU 183 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 3ix6A1 LEU 183 HD23 -0.60 -0.01 -0.11 -0.04 0.89 0.12 3ix6A1 LEU 184 H -0.14 0.51 -0.15 -0.55 8.37 8.03 3ix6A1 LEU 184 HA -0.05 -0.01 0.32 -0.75 4.35 3.86 3ix6A1 LEU 184 HB2 -0.17 0.06 0.08 -0.04 1.64 1.57 3ix6A1 LEU 184 HB3 -0.14 0.08 0.11 -0.04 1.64 1.65 3ix6A1 LEU 184 HG 0.13 0.00 -0.23 -0.04 1.64 1.51 3ix6A1 LEU 184 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3ix6A1 LEU 184 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 3ix6A1 THR 185 H 0.01 0.60 -0.24 -0.55 8.28 8.11 3ix6A1 THR 185 HA 0.30 -0.02 0.32 -0.75 4.39 4.24 3ix6A1 THR 185 HB 0.09 0.14 0.10 -0.04 4.32 4.61 3ix6A1 THR 185 HG23 0.23 -0.03 -0.18 -0.04 1.22 1.20 3ix6A1 MET 186 H 0.05 0.49 -0.22 -0.55 8.47 8.24 3ix6A1 MET 186 HA 0.06 0.01 0.41 -0.75 4.52 4.25 3ix6A1 MET 186 HB2 0.05 0.10 0.13 -0.04 2.15 2.39 3ix6A1 MET 186 HB3 0.04 -0.02 -0.02 -0.04 2.03 1.99 3ix6A1 MET 186 HG2 0.07 -0.03 0.02 -0.04 2.63 2.66 3ix6A1 MET 186 HG3 0.09 0.12 0.06 -0.04 2.56 2.79 3ix6A1 MET 186 HE3 0.04 -0.00 0.03 -0.04 2.10 2.13 3ix6A1 MET 187 H -0.03 0.59 -0.14 -0.55 8.47 8.34 3ix6A1 MET 187 HA -0.14 0.03 0.42 -0.75 4.52 4.08 3ix6A1 MET 187 HB2 -0.10 0.08 0.13 -0.04 2.15 2.22 3ix6A1 MET 187 HB3 -0.26 -0.06 -0.03 -0.04 2.03 1.64 3ix6A1 MET 187 HG2 -0.67 -0.05 -0.04 -0.04 2.63 1.82 3ix6A1 MET 187 HG3 -0.13 0.16 0.00 -0.04 2.56 2.55 3ix6A1 MET 187 HE3 -0.10 -0.01 -0.08 -0.04 2.10 1.86 3ix6A1 ILE 188 H -0.01 0.75 -0.06 -0.55 8.25 8.38 3ix6A1 ILE 188 HA -0.04 -0.04 0.34 -0.75 4.18 3.69 3ix6A1 ILE 188 HB -0.10 0.10 0.07 -0.04 1.89 1.92 3ix6A1 ILE 188 HG12 -0.14 -0.08 -0.04 -0.04 1.49 1.18 3ix6A1 ILE 188 HG13 -0.05 0.12 0.03 -0.04 1.21 1.27 3ix6A1 ILE 188 HG23 -0.33 -0.02 -0.18 -0.04 0.93 0.36 3ix6A1 ILE 188 HD13 -0.25 -0.03 -0.13 -0.04 0.88 0.43 3ix6A1 ALA 189 H 0.02 0.68 -0.19 -0.55 8.40 8.36 3ix6A1 ALA 189 HA -0.01 -0.06 0.25 -0.75 4.34 3.76 3ix6A1 ALA 189 HB3 0.04 0.03 -0.16 -0.04 1.41 1.28 3ix6A1 GLN 190 H 0.05 0.49 -0.29 -0.55 8.47 8.18 3ix6A1 GLN 190 HA 0.05 0.05 0.32 -0.75 4.36 4.03 3ix6A1 GLN 190 HB2 0.08 -0.02 0.11 -0.04 2.15 2.28 3ix6A1 GLN 190 HB3 0.18 0.07 0.16 -0.04 2.02 2.39 3ix6A1 GLN 190 HG2 0.11 0.10 -0.24 -0.04 2.40 2.32 3ix6A1 GLN 190 HG3 0.06 -0.06 0.04 -0.04 2.39 2.39 3ix6A1 GLN 190 HE21 0.12 0.33 0.02 -0.04 6.97 7.40 3ix6A1 GLN 190 HE22 0.05 0.49 0.01 -0.04 7.69 8.19 3ix6A1 VAL 191 H 0.08 0.42 -0.20 -0.55 8.24 8.00 3ix6A1 VAL 191 HA 0.04 0.13 0.32 -0.75 4.13 3.86 3ix6A1 VAL 191 HB 0.01 0.08 -0.06 -0.04 2.12 2.11 3ix6A1 VAL 191 HG13 0.08 0.00 -0.40 -0.04 0.97 0.62 3ix6A1 VAL 191 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 3ix6A1 THR 192 H 0.00 0.39 -0.44 -0.55 8.28 7.68 3ix6A1 THR 192 HA 0.14 0.14 0.84 -0.75 4.39 4.75 3ix6A1 THR 192 HB -0.32 -0.03 0.05 -0.04 4.32 3.98 3ix6A1 THR 192 HG23 -0.27 -0.01 -0.09 -0.04 1.22 0.81 3ix6A1 GLY 193 H 0.03 0.40 -0.21 -0.55 8.43 8.11 3ix6A1 GLY 193 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 3ix6A1 GLY 193 HA3 0.03 -0.01 0.49 -0.51 4.01 4.01 3ix6A1 LEU 194 H 0.01 0.55 -0.01 -0.55 8.37 8.37 3ix6A1 LEU 194 HA 0.01 0.17 0.81 -0.75 4.35 4.59 3ix6A1 LEU 194 HB2 -0.00 -0.08 -0.05 -0.04 1.64 1.47 3ix6A1 LEU 194 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.50 3ix6A1 LEU 194 HG -0.04 0.13 -0.37 -0.04 1.64 1.32 3ix6A1 LEU 194 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3ix6A1 LEU 194 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.61 3ix6A1 LYS 195 H 0.02 0.68 0.39 -0.55 8.42 8.95 3ix6A1 LYS 195 HA 0.03 0.16 0.79 -0.75 4.32 4.54 3ix6A1 LYS 195 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 3ix6A1 LYS 195 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 3ix6A1 LYS 195 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 3ix6A1 LYS 195 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 3ix6A1 LYS 195 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 3ix6A1 LYS 195 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3ix6A1 LYS 195 HE2 0.02 -0.05 0.01 -0.04 2.99 2.92 3ix6A1 LYS 195 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3ix6A1 PRO 196 HA 0.08 0.10 0.53 -0.51 4.44 4.64 3ix6A1 PRO 196 HB2 0.06 -0.05 -0.07 -0.04 2.28 2.18 3ix6A1 PRO 196 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 3ix6A1 PRO 196 HG2 0.05 0.05 0.04 -0.04 2.03 2.12 3ix6A1 PRO 196 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 3ix6A1 PRO 196 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 3ix6A1 PRO 196 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 3ix6A1 GLY 197 H 0.11 0.76 0.21 -0.55 8.43 8.96 3ix6A1 GLY 197 HA2 0.07 0.14 0.74 -0.51 4.01 4.46 3ix6A1 GLY 197 HA3 0.10 -0.04 0.14 -0.51 4.01 3.70 3ix6A1 GLU 198 H 0.10 0.15 0.18 -0.55 8.60 8.49 3ix6A1 GLU 198 HA 0.11 0.21 1.17 -0.75 4.29 5.02 3ix6A1 GLU 198 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 3ix6A1 GLU 198 HB3 0.02 0.02 -0.10 -0.04 1.99 1.89 3ix6A1 GLU 198 HG2 0.03 -0.03 -0.19 -0.04 2.34 2.11 3ix6A1 GLU 198 HG3 0.04 -0.03 -0.20 -0.04 2.34 2.10 3ix6A1 PHE 199 H 0.25 0.63 0.41 -0.55 8.34 9.08 3ix6A1 PHE 199 HA 0.02 0.25 1.08 -0.75 4.62 5.22 3ix6A1 PHE 199 HB2 0.01 0.03 0.07 -0.04 3.15 3.21 3ix6A1 PHE 199 HB3 0.08 -0.03 0.19 -0.04 3.06 3.26 3ix6A1 PHE 199 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.17 3ix6A1 PHE 199 HE2 -0.31 -0.06 -0.15 -0.04 7.38 6.81 3ix6A1 PHE 199 HZ -0.65 -0.06 -0.12 -0.04 7.32 6.44 3ix6A1 ILE 200 H -0.36 0.88 0.44 -0.55 8.25 8.67 3ix6A1 ILE 200 HA -0.30 0.27 1.09 -0.75 4.18 4.48 3ix6A1 ILE 200 HB -0.21 -0.04 0.17 -0.04 1.89 1.77 3ix6A1 ILE 200 HG12 -0.15 0.01 -0.11 -0.04 1.49 1.19 3ix6A1 ILE 200 HG13 -0.15 -0.02 -0.23 -0.04 1.21 0.77 3ix6A1 ILE 200 HG23 -0.18 -0.00 -0.16 -0.04 0.93 0.55 3ix6A1 ILE 200 HD13 -0.10 0.01 -0.21 -0.04 0.88 0.54 3ix6A1 HIS 201 H -0.20 0.72 0.32 -0.55 8.41 8.70 3ix6A1 HIS 201 HA -0.40 0.13 0.98 -0.75 4.63 4.59 3ix6A1 HIS 201 HB2 -0.18 0.02 -0.10 -0.04 3.26 2.95 3ix6A1 HIS 201 HB3 0.06 -0.07 0.13 -0.04 3.20 3.28 3ix6A1 HIS 201 HD2 -0.03 0.13 -0.02 -0.04 6.97 7.01 3ix6A1 HIS 201 HE1 0.13 -0.07 -0.11 -0.04 7.75 7.65 3ix6A1 THR 202 H -0.01 0.75 0.38 -0.55 8.28 8.85 3ix6A1 THR 202 HA -0.13 0.31 1.15 -0.75 4.39 4.96 3ix6A1 THR 202 HB -0.03 0.03 0.18 -0.04 4.32 4.46 3ix6A1 THR 202 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.03 3ix6A1 LEU 203 H -0.16 0.61 0.35 -0.55 8.37 8.62 3ix6A1 LEU 203 HA -0.28 0.24 0.88 -0.75 4.35 4.43 3ix6A1 LEU 203 HB2 -0.06 -0.01 -0.04 -0.04 1.64 1.48 3ix6A1 LEU 203 HB3 -0.12 -0.01 -0.19 -0.04 1.64 1.28 3ix6A1 LEU 203 HG -0.19 0.06 -0.27 -0.04 1.64 1.19 3ix6A1 LEU 203 HD13 -0.14 -0.01 -0.15 -0.04 0.93 0.59 3ix6A1 LEU 203 HD23 -0.60 0.01 -0.32 -0.04 0.89 -0.06 3ix6A1 GLY 204 H -0.23 0.65 0.11 -0.55 8.43 8.41 3ix6A1 GLY 204 HA2 -0.35 0.08 0.77 -0.51 4.01 4.00 3ix6A1 GLY 204 HA3 0.07 0.08 0.44 -0.51 4.01 4.08 3ix6A1 ASP 205 H 0.23 0.61 0.23 -0.55 8.40 8.92 3ix6A1 ASP 205 HA 0.32 0.19 0.62 -0.75 4.63 5.00 3ix6A1 ASP 205 HB2 0.19 0.02 0.16 -0.04 2.71 3.03 3ix6A1 ASP 205 HB3 0.20 -0.03 0.34 -0.04 2.70 3.18 3ix6A1 ALA 206 H 0.14 0.86 0.38 -0.55 8.40 9.23 3ix6A1 ALA 206 HA -0.05 0.08 0.78 -0.75 4.34 4.40 3ix6A1 ALA 206 HB3 -0.04 -0.02 -0.00 -0.04 1.41 1.31 3ix6A1 HIS 207 H -0.39 0.74 0.47 -0.55 8.41 8.69 3ix6A1 HIS 207 HA -0.01 0.43 1.20 -0.75 4.63 5.50 3ix6A1 HIS 207 HB2 -0.16 -0.02 -0.07 -0.04 3.26 2.97 3ix6A1 HIS 207 HB3 -0.04 0.02 -0.27 -0.04 3.20 2.87 3ix6A1 HIS 207 HD2 -0.43 -0.08 -0.19 -0.04 6.97 6.22 3ix6A1 HIS 207 HE1 0.08 -0.06 -0.16 -0.04 7.75 7.57 3ix6A1 ILE 208 H 0.10 0.75 0.38 -0.55 8.25 8.93 3ix6A1 ILE 208 HA 0.18 -0.07 0.76 -0.75 4.18 4.29 3ix6A1 ILE 208 HB 0.13 -0.00 0.01 -0.04 1.89 1.99 3ix6A1 ILE 208 HG12 0.26 0.14 -0.26 -0.04 1.49 1.59 3ix6A1 ILE 208 HG13 0.26 -0.15 0.07 -0.04 1.21 1.35 3ix6A1 ILE 208 HG23 0.22 0.04 -0.03 -0.04 0.93 1.12 3ix6A1 ILE 208 HD13 0.09 0.04 -0.15 -0.04 0.88 0.81 3ix6A1 TYR 209 H 0.39 0.05 0.15 -0.55 8.29 8.34 3ix6A1 TYR 209 HA -0.04 0.35 0.90 -0.75 4.56 5.01 3ix6A1 TYR 209 HB2 -0.16 -0.08 0.15 -0.04 3.06 2.93 3ix6A1 TYR 209 HB3 -0.20 0.03 0.14 -0.04 2.98 2.91 3ix6A1 TYR 209 HD2 0.12 0.04 0.05 -0.04 7.15 7.31 3ix6A1 TYR 209 HE2 0.15 -0.01 -0.03 -0.04 6.85 6.92 3ix6A1 SER 210 H -0.24 0.69 0.31 -0.55 8.46 8.67 3ix6A1 SER 210 HA -2.64 0.06 0.31 -0.75 4.49 1.46 3ix6A1 SER 210 HB2 -0.54 0.01 0.08 -0.04 3.95 3.45 3ix6A1 SER 210 HB3 -0.41 0.08 0.06 -0.04 3.93 3.62 3ix6A1 ASN 211 H -0.30 0.13 -0.26 -0.55 8.53 7.55 3ix6A1 ASN 211 HA -0.20 0.13 0.47 -0.75 4.76 4.41 3ix6A1 ASN 211 HB2 -0.17 0.03 0.14 -0.04 2.88 2.83 3ix6A1 ASN 211 HB3 -0.18 0.04 0.09 -0.04 2.79 2.70 3ix6A1 ASN 211 HD21 -0.48 -0.01 -0.04 -0.04 7.03 6.46 3ix6A1 ASN 211 HD22 -0.25 0.03 -0.04 -0.04 7.74 7.44 3ix6A1 HIS 212 H -0.27 0.55 -0.50 -0.55 8.41 7.64 3ix6A1 HIS 212 HA -0.24 0.19 0.91 -0.75 4.63 4.74 3ix6A1 HIS 212 HB2 -0.08 0.12 0.07 -0.04 3.26 3.33 3ix6A1 HIS 212 HB3 -0.76 -0.04 0.08 -0.04 3.20 2.44 3ix6A1 HIS 212 HD2 0.32 -0.17 0.06 -0.04 6.97 7.14 3ix6A1 HIS 212 HE1 0.11 0.05 -0.05 -0.04 7.75 7.82 3ix6A1 PHE 213 H -0.19 0.38 -0.08 -0.55 8.34 7.90 3ix6A1 PHE 213 HA -0.08 0.05 0.30 -0.75 4.62 4.14 3ix6A1 PHE 213 HB2 -0.04 0.03 0.15 -0.04 3.15 3.25 3ix6A1 PHE 213 HB3 -0.05 0.03 -0.04 -0.04 3.06 2.97 3ix6A1 PHE 213 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.14 3ix6A1 PHE 213 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.25 3ix6A1 PHE 213 HZ -0.02 0.01 -0.16 -0.04 7.32 7.11 3ix6A1 GLU 214 H 0.07 0.17 -0.18 -0.55 8.60 8.11 3ix6A1 GLU 214 HA 0.03 0.10 0.38 -0.75 4.29 4.06 3ix6A1 GLU 214 HB2 0.05 0.03 0.06 -0.04 2.09 2.18 3ix6A1 GLU 214 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 3ix6A1 GLU 214 HG2 0.02 0.03 -0.03 -0.04 2.34 2.31 3ix6A1 GLU 214 HG3 0.02 -0.00 -0.14 -0.04 2.34 2.17 3ix6A1 GLN 215 H -0.06 0.12 -0.19 -0.55 8.47 7.79 3ix6A1 GLN 215 HA 0.02 0.07 0.49 -0.75 4.36 4.19 3ix6A1 GLN 215 HB2 -0.36 0.04 0.10 -0.04 2.15 1.89 3ix6A1 GLN 215 HB3 0.14 0.04 0.02 -0.04 2.02 2.17 3ix6A1 GLN 215 HG2 0.08 0.02 0.04 -0.04 2.40 2.50 3ix6A1 GLN 215 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 3ix6A1 GLN 215 HE21 0.31 -0.03 0.04 -0.04 6.97 7.25 3ix6A1 GLN 215 HE22 0.09 0.09 0.17 -0.04 7.69 8.00 3ix6A1 ALA 216 H -0.26 0.55 -0.22 -0.55 8.40 7.91 3ix6A1 ALA 216 HA 0.14 0.04 0.49 -0.75 4.34 4.25 3ix6A1 ALA 216 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 3ix6A1 ARG 217 H -0.01 0.59 0.01 -0.55 8.46 8.49 3ix6A1 ARG 217 HA -0.01 0.02 0.43 -0.75 4.34 4.02 3ix6A1 ARG 217 HB2 0.00 0.08 0.19 -0.04 1.90 2.13 3ix6A1 ARG 217 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.70 3ix6A1 ARG 217 HG2 -0.03 0.17 0.06 -0.04 1.67 1.83 3ix6A1 ARG 217 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.50 3ix6A1 ARG 217 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 3ix6A1 ARG 217 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.11 3ix6A1 LEU 218 H 0.02 0.61 -0.15 -0.55 8.37 8.30 3ix6A1 LEU 218 HA 0.03 0.02 0.46 -0.75 4.35 4.10 3ix6A1 LEU 218 HB2 0.05 0.10 0.16 -0.04 1.64 1.91 3ix6A1 LEU 218 HB3 0.04 -0.04 0.02 -0.04 1.64 1.63 3ix6A1 LEU 218 HG 0.03 0.14 0.02 -0.04 1.64 1.78 3ix6A1 LEU 218 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 3ix6A1 LEU 218 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3ix6A1 GLN 219 H 0.08 0.40 -0.30 -0.55 8.47 8.10 3ix6A1 GLN 219 HA 0.08 0.00 0.46 -0.75 4.36 4.14 3ix6A1 GLN 219 HB2 0.18 0.13 0.23 -0.04 2.15 2.65 3ix6A1 GLN 219 HB3 0.13 -0.05 -0.01 -0.04 2.02 2.05 3ix6A1 GLN 219 HG2 0.12 -0.03 0.05 -0.04 2.40 2.50 3ix6A1 GLN 219 HG3 0.24 0.05 0.03 -0.04 2.39 2.66 3ix6A1 GLN 219 HE21 0.09 -0.04 -0.03 -0.04 6.97 6.95 3ix6A1 GLN 219 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 3ix6A1 LEU 220 H 0.03 0.38 -0.28 -0.55 8.37 7.96 3ix6A1 LEU 220 HA 0.02 -0.01 0.42 -0.75 4.35 4.02 3ix6A1 LEU 220 HB2 0.00 0.18 0.08 -0.04 1.64 1.86 3ix6A1 LEU 220 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 3ix6A1 LEU 220 HG -0.00 0.21 0.09 -0.04 1.64 1.89 3ix6A1 LEU 220 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.81 3ix6A1 LEU 220 HD23 -0.03 -0.06 -0.02 -0.04 0.89 0.74 3ix6A1 THR 221 H 0.03 0.34 -0.53 -0.55 8.28 7.57 3ix6A1 THR 221 HA 0.02 0.06 0.50 -0.75 4.39 4.21 3ix6A1 THR 221 HB 0.02 -0.09 0.04 -0.04 4.32 4.24 3ix6A1 THR 221 HG23 0.02 0.00 0.03 -0.04 1.22 1.22 3ix6A1 ARG 222 H 0.04 0.23 -0.13 -0.55 8.46 8.04 3ix6A1 ARG 222 HA 0.03 -0.09 0.32 -0.75 4.34 3.85 3ix6A1 THR 223 H 0.02 0.02 0.17 -0.55 8.28 7.95 3ix6A1 THR 223 HA 0.02 0.16 0.56 -0.75 4.39 4.39 3ix6A1 THR 223 HB 0.02 0.03 0.05 -0.04 4.32 4.37 3ix6A1 THR 223 HG23 0.02 -0.00 0.07 -0.04 1.22 1.27 3ix6A1 PRO 224 HA 0.03 0.03 0.28 -0.51 4.44 4.27 3ix6A1 PRO 224 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 3ix6A1 PRO 224 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 3ix6A1 PRO 224 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 3ix6A1 PRO 224 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 3ix6A1 PRO 224 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 3ix6A1 PRO 224 HD3 0.03 0.23 0.28 -0.04 3.65 4.14 3ix6A1 LYS 225 H 0.03 0.13 0.17 -0.55 8.42 8.19 3ix6A1 LYS 225 HA 0.02 0.11 0.75 -0.75 4.32 4.45 3ix6A1 LYS 226 H 0.02 0.05 0.14 -0.55 8.42 8.07 3ix6A1 LYS 226 HA 0.03 0.00 0.47 -0.75 4.32 4.07 3ix6A1 LEU 227 H 0.03 0.06 0.20 -0.55 8.37 8.11 3ix6A1 LEU 227 HA 0.03 0.12 0.49 -0.75 4.35 4.24 3ix6A1 LEU 227 HB2 0.04 0.08 0.07 -0.04 1.64 1.78 3ix6A1 LEU 227 HB3 0.04 0.13 -0.06 -0.04 1.64 1.71 3ix6A1 LEU 227 HG 0.04 -0.05 0.02 -0.04 1.64 1.61 3ix6A1 LEU 227 HD13 0.04 -0.02 -0.36 -0.04 0.93 0.56 3ix6A1 LEU 227 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 3ix6A1 PRO 228 HA 0.03 0.04 0.69 -0.51 4.44 4.69 3ix6A1 PRO 228 HB2 0.03 -0.01 0.01 -0.04 2.28 2.26 3ix6A1 PRO 228 HB3 0.03 0.13 0.04 -0.04 2.02 2.17 3ix6A1 PRO 228 HG2 0.13 -0.07 0.03 -0.04 2.03 2.08 3ix6A1 PRO 228 HG3 0.06 -0.01 0.04 -0.04 2.03 2.08 3ix6A1 PRO 228 HD2 0.05 0.14 0.32 -0.04 3.68 4.15 3ix6A1 PRO 228 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 3ix6A1 VAL 229 H 0.01 0.44 0.30 -0.55 8.24 8.44 3ix6A1 VAL 229 HA -0.04 0.08 0.91 -0.75 4.13 4.33 3ix6A1 VAL 229 HB -0.16 -0.07 0.11 -0.04 2.12 1.95 3ix6A1 VAL 229 HG13 -0.44 0.00 -0.20 -0.04 0.97 0.29 3ix6A1 VAL 229 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 3ix6A1 MET 230 H -0.06 0.19 0.10 -0.55 8.47 8.15 3ix6A1 MET 230 HA -0.19 0.12 0.89 -0.75 4.52 4.59 3ix6A1 MET 230 HB2 -0.72 -0.03 -0.00 -0.04 2.15 1.36 3ix6A1 MET 230 HB3 -0.11 0.03 0.12 -0.04 2.03 2.03 3ix6A1 MET 230 HG2 -0.37 -0.02 -0.11 -0.04 2.63 2.09 3ix6A1 MET 230 HG3 -0.10 0.04 -0.40 -0.04 2.56 2.07 3ix6A1 MET 230 HE3 -0.85 -0.02 -0.11 -0.04 2.10 1.09 3ix6A1 HIS 231 H 0.01 0.72 0.30 -0.55 8.41 8.90 3ix6A1 HIS 231 HA -0.03 0.12 0.78 -0.75 4.63 4.74 3ix6A1 HIS 231 HB2 -0.05 0.00 0.16 -0.04 3.26 3.33 3ix6A1 HIS 231 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.10 3ix6A1 HIS 231 HD2 -0.03 0.08 0.08 -0.04 6.97 7.05 3ix6A1 HIS 231 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 3ix6A1 ILE 232 H 0.02 0.24 0.16 -0.55 8.25 8.11 3ix6A1 ILE 232 HA -0.21 0.32 1.03 -0.75 4.18 4.57 3ix6A1 ILE 232 HB -0.01 0.02 0.02 -0.04 1.89 1.88 3ix6A1 ILE 232 HG12 0.05 -0.01 -0.19 -0.04 1.49 1.29 3ix6A1 ILE 232 HG13 -0.01 -0.02 -0.45 -0.04 1.21 0.69 3ix6A1 ILE 232 HG23 -0.16 0.03 -0.12 -0.04 0.93 0.64 3ix6A1 ILE 232 HD13 0.00 0.00 -0.16 -0.04 0.88 0.68 3ix6A1 ASN 233 H -0.20 0.64 0.28 -0.55 8.53 8.70 3ix6A1 ASN 233 HA -0.05 0.06 0.49 -0.75 4.76 4.50 3ix6A1 ASN 233 HB2 -0.10 0.06 0.20 -0.04 2.88 3.00 3ix6A1 ASN 233 HB3 -0.09 -0.03 0.23 -0.04 2.79 2.86 3ix6A1 ASN 233 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.89 3ix6A1 ASN 233 HD22 -0.07 -0.00 -0.01 -0.04 7.74 7.63 3ix6A1 PRO 234 HA 0.02 0.18 0.37 -0.51 4.44 4.50 3ix6A1 PRO 234 HB2 0.00 0.02 0.07 -0.04 2.28 2.32 3ix6A1 PRO 234 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 3ix6A1 PRO 234 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.98 3ix6A1 PRO 234 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 3ix6A1 PRO 234 HD2 -0.02 -0.02 0.23 -0.04 3.68 3.83 3ix6A1 PRO 234 HD3 -0.00 0.23 0.26 -0.04 3.65 4.10 3ix6A1 ASP 235 H -0.04 -0.00 -0.46 -0.55 8.40 7.35 3ix6A1 ASP 235 HA -0.04 0.15 0.43 -0.75 4.63 4.41 3ix6A1 ASP 235 HB2 -0.05 -0.03 -0.02 -0.04 2.71 2.57 3ix6A1 ASP 235 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 3ix6A1 VAL 236 H -0.10 0.33 -0.35 -0.55 8.24 7.57 3ix6A1 VAL 236 HA -0.22 -0.02 0.45 -0.75 4.13 3.58 3ix6A1 VAL 236 HB -0.55 0.16 0.04 -0.04 2.12 1.72 3ix6A1 VAL 236 HG13 -1.25 -0.04 -0.25 -0.04 0.97 -0.61 3ix6A1 VAL 236 HG23 -0.26 -0.04 -0.06 -0.04 0.95 0.56 3ix6A1 LYS 237 H -0.18 0.01 0.20 -0.55 8.42 7.90 3ix6A1 LYS 237 HA -0.07 0.30 0.73 -0.75 4.32 4.52 3ix6A1 ASP 238 H -0.23 0.05 0.01 -0.55 8.40 7.69 3ix6A1 ASP 238 HA -0.06 0.22 0.84 -0.75 4.63 4.87 3ix6A1 ASP 238 HB2 -0.02 0.12 -0.06 -0.04 2.71 2.71 3ix6A1 ASP 238 HB3 -0.07 -0.03 0.09 -0.04 2.70 2.65 3ix6A1 LEU 239 H -0.17 0.26 0.08 -0.55 8.37 7.99 3ix6A1 LEU 239 HA 0.18 0.12 0.23 -0.75 4.35 4.12 3ix6A1 LEU 239 HB2 -0.21 0.08 0.04 -0.04 1.64 1.52 3ix6A1 LEU 239 HB3 -0.88 -0.03 0.02 -0.04 1.64 0.72 3ix6A1 LEU 239 HG -0.18 0.00 -0.16 -0.04 1.64 1.26 3ix6A1 LEU 239 HD13 0.10 0.01 -0.14 -0.04 0.93 0.86 3ix6A1 LEU 239 HD23 -0.21 0.00 -0.08 -0.04 0.89 0.56 3ix6A1 PHE 240 H -0.19 0.04 -0.34 -0.55 8.34 7.30 3ix6A1 PHE 240 HA 0.12 0.19 0.48 -0.75 4.62 4.65 3ix6A1 PHE 240 HB2 0.04 -0.02 -0.03 -0.04 3.15 3.09 3ix6A1 PHE 240 HB3 0.05 0.07 0.09 -0.04 3.06 3.23 3ix6A1 PHE 240 HD2 0.07 0.05 -0.05 -0.04 7.28 7.31 3ix6A1 PHE 240 HE2 0.08 0.02 -0.02 -0.04 7.38 7.42 3ix6A1 PHE 240 HZ 0.06 -0.12 -0.13 -0.04 7.32 7.08 3ix6A1 ALA 241 H -0.03 0.49 -0.43 -0.55 8.40 7.89 3ix6A1 ALA 241 HA 0.06 0.18 0.75 -0.75 4.34 4.57 3ix6A1 ALA 241 HB3 -0.09 -0.02 0.06 -0.04 1.41 1.32 3ix6A1 PHE 242 H 0.12 0.25 -0.24 -0.55 8.34 7.92 3ix6A1 PHE 242 HA 0.01 -0.01 0.51 -0.75 4.62 4.38 3ix6A1 PHE 242 HB2 0.17 0.11 0.06 -0.04 3.15 3.45 3ix6A1 PHE 242 HB3 0.33 -0.03 -0.08 -0.04 3.06 3.23 3ix6A1 PHE 242 HD2 -0.14 0.09 0.06 -0.04 7.28 7.24 3ix6A1 PHE 242 HE2 -0.12 0.05 -0.10 -0.04 7.38 7.18 3ix6A1 PHE 242 HZ -0.03 0.12 -0.07 -0.04 7.32 7.29 3ix6A1 ARG 243 H 0.21 0.14 0.21 -0.55 8.46 8.47 3ix6A1 ARG 243 HA 0.29 0.23 0.73 -0.75 4.34 4.82 3ix6A1 PHE 244 H 0.43 0.20 0.10 -0.55 8.34 8.52 3ix6A1 PHE 244 HA 0.17 0.08 0.27 -0.75 4.62 4.38 3ix6A1 PHE 244 HB2 -0.00 0.03 0.10 -0.04 3.15 3.23 3ix6A1 PHE 244 HB3 0.15 -0.01 0.11 -0.04 3.06 3.27 3ix6A1 PHE 244 HD2 -0.25 -0.03 -0.08 -0.04 7.28 6.88 3ix6A1 PHE 244 HE2 -0.08 -0.04 0.02 -0.04 7.38 7.24 3ix6A1 PHE 244 HZ 0.00 -0.05 0.02 -0.04 7.32 7.25 3ix6A1 GLU 245 H 0.22 0.05 -0.23 -0.55 8.60 8.09 3ix6A1 GLU 245 HA -0.07 0.14 0.44 -0.75 4.29 4.05 3ix6A1 GLU 245 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 3ix6A1 GLU 245 HB3 0.14 -0.00 0.08 -0.04 1.99 2.17 3ix6A1 GLU 245 HG2 0.07 0.02 -0.12 -0.04 2.34 2.27 3ix6A1 GLU 245 HG3 0.07 0.04 -0.04 -0.04 2.34 2.37 3ix6A1 ASP 246 H -0.01 0.56 -0.43 -0.55 8.40 7.97 3ix6A1 ASP 246 HA -0.15 0.08 0.57 -0.75 4.63 4.36 3ix6A1 ASP 246 HB2 -0.34 0.19 0.14 -0.04 2.71 2.66 3ix6A1 ASP 246 HB3 -0.31 -0.06 0.21 -0.04 2.70 2.50 3ix6A1 PHE 247 H -0.13 0.35 -0.32 -0.55 8.34 7.69 3ix6A1 PHE 247 HA -0.13 0.35 1.04 -0.75 4.62 5.12 3ix6A1 PHE 247 HB2 -0.38 0.02 0.06 -0.04 3.15 2.81 3ix6A1 PHE 247 HB3 -0.27 -0.05 -0.04 -0.04 3.06 2.66 3ix6A1 PHE 247 HD2 -0.22 0.08 -0.08 -0.04 7.28 7.02 3ix6A1 PHE 247 HE2 -0.21 -0.00 -0.20 -0.04 7.38 6.92 3ix6A1 PHE 247 HZ -0.64 0.01 -0.11 -0.04 7.32 6.54 3ix6A1 ARG 248 H 0.00 0.60 0.22 -0.55 8.46 8.73 3ix6A1 ARG 248 HA -0.06 0.07 0.69 -0.75 4.34 4.29 3ix6A1 ARG 248 HB2 -0.05 0.09 -0.18 -0.04 1.90 1.72 3ix6A1 ARG 248 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 3ix6A1 ARG 248 HG2 0.00 -0.01 -0.31 -0.04 1.67 1.31 3ix6A1 ARG 248 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.61 3ix6A1 ARG 248 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 3ix6A1 ARG 248 HD3 -0.07 0.02 -0.06 -0.04 3.22 3.07 3ix6A1 LEU 249 H -0.06 0.14 0.10 -0.55 8.37 8.01 3ix6A1 LEU 249 HA -0.05 0.24 1.03 -0.75 4.35 4.81 3ix6A1 LEU 249 HB2 -0.18 -0.08 0.06 -0.04 1.64 1.40 3ix6A1 LEU 249 HB3 -0.06 -0.04 0.16 -0.04 1.64 1.67 3ix6A1 LEU 249 HG -0.02 0.14 -0.16 -0.04 1.64 1.55 3ix6A1 LEU 249 HD13 -0.22 0.02 -0.23 -0.04 0.93 0.47 3ix6A1 LEU 249 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3ix6A1 ASP 250 H 0.09 0.60 0.36 -0.55 8.40 8.91 3ix6A1 ASP 250 HA 0.04 0.17 0.91 -0.75 4.63 4.99 3ix6A1 ASP 250 HB2 0.28 0.06 0.08 -0.04 2.71 3.08 3ix6A1 ASP 250 HB3 0.10 -0.03 0.03 -0.04 2.70 2.76 3ix6A1 GLY 251 H 0.03 0.08 0.08 -0.55 8.43 8.08 3ix6A1 GLY 251 HA2 0.03 0.04 0.19 -0.51 4.01 3.77 3ix6A1 GLY 251 HA3 0.04 0.15 0.27 -0.51 4.01 3.97