============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 2 1.000 -18.652 4.392 24.943 -99.200 -91.000 TRP 14 1.040 -27.018 7.453 26.446 -99.200 -91.000 TRP6 14 1.020 -26.773 8.213 28.674 -99.200 -91.000 PHE 27 1.000 -25.435 -0.370 41.846 -99.200 -91.000 PHE 32 1.000 -24.978 10.841 32.484 -99.200 -91.000 TYR 42 0.840 -25.676 22.083 40.714 -99.200 -91.000 PHE 46 1.000 -28.954 14.661 29.010 -99.200 -91.000 TYR 51 0.840 -32.499 9.205 41.721 -99.200 -91.000 TRP 55 1.040 -35.889 12.466 45.017 -99.200 -91.000 TRP6 55 1.020 -35.969 13.679 47.057 -99.200 -91.000 HIS 58 0.900 -39.600 17.380 48.265 -99.200 -91.000 TYR 59 0.840 -31.905 17.526 44.165 -99.200 -91.000 TYR 64 0.840 -34.522 18.921 49.310 -99.200 -91.000 HIS 73 0.900 -17.349 13.209 47.336 -99.200 -91.000 PHE 82 1.000 -19.172 3.458 48.536 -99.200 -91.000 TRP 83 1.040 -26.063 7.952 47.978 -99.200 -91.000 TRP6 83 1.020 -27.985 7.209 46.818 -99.200 -91.000 TYR 88 0.840 -27.647 12.136 53.701 -99.200 -91.000 HIS 94 0.900 -29.014 16.175 60.614 -99.200 -91.000 PHE 96 1.000 -30.934 15.561 49.711 -99.200 -91.000 PHE 97 1.000 -30.421 9.483 55.722 -99.200 -91.000 TYR 107 0.840 -30.140 0.566 52.959 -99.200 -91.000 HIS 114 0.900 -15.611 16.516 38.492 -99.200 -91.000 PHE 138 1.000 -25.272 -4.701 44.301 -99.200 -91.000 TRP 147 1.040 -13.738 4.375 39.673 -99.200 -91.000 TRP6 147 1.020 -13.344 4.316 42.001 -99.200 -91.000 TYR 152 0.840 -16.424 2.236 28.683 -99.200 -91.000 PHE 162 1.000 -24.020 19.297 28.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ix8B1 GLY 6 HA2 -0.05 -0.05 0.16 -0.51 4.01 3.55 3ix8B1 GLY 6 HA3 -0.06 0.09 0.17 -0.51 4.01 3.70 3ix8B1 PHE 7 H -0.06 0.30 0.11 -0.55 8.34 8.14 3ix8B1 PHE 7 HA -0.08 0.11 0.57 -0.75 4.62 4.47 3ix8B1 PHE 7 HB2 -0.59 0.05 0.09 -0.04 3.15 2.66 3ix8B1 PHE 7 HB3 -0.32 0.00 0.10 -0.04 3.06 2.81 3ix8B1 PHE 7 HD2 0.15 0.00 -0.06 -0.04 7.28 7.33 3ix8B1 PHE 7 HE2 0.18 0.02 0.01 -0.04 7.38 7.56 3ix8B1 PHE 7 HZ 0.14 0.03 -0.06 -0.04 7.32 7.39 3ix8B1 LEU 8 H -0.00 0.15 -0.05 -0.55 8.37 7.93 3ix8B1 LEU 8 HA -0.17 0.12 0.49 -0.75 4.35 4.04 3ix8B1 LEU 8 HB2 -0.03 0.00 0.02 -0.04 1.64 1.59 3ix8B1 LEU 8 HB3 -0.03 0.06 0.00 -0.04 1.64 1.63 3ix8B1 LEU 8 HG 0.06 -0.04 0.05 -0.04 1.64 1.66 3ix8B1 LEU 8 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 3ix8B1 LEU 8 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 3ix8B1 GLU 9 H -0.08 0.06 -0.45 -0.55 8.60 7.59 3ix8B1 GLU 9 HA -0.06 0.08 0.50 -0.75 4.29 4.05 3ix8B1 GLU 9 HB2 -0.07 -0.01 0.06 -0.04 2.09 2.02 3ix8B1 GLU 9 HB3 -0.09 0.06 -0.10 -0.04 1.99 1.82 3ix8B1 GLU 9 HG2 -0.04 -0.00 0.00 -0.04 2.34 2.26 3ix8B1 GLU 9 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.23 3ix8B1 LEU 10 H -0.15 0.32 -0.20 -0.55 8.37 7.80 3ix8B1 LEU 10 HA -0.17 0.01 0.42 -0.75 4.35 3.85 3ix8B1 LEU 10 HB2 -0.15 0.12 0.18 -0.04 1.64 1.74 3ix8B1 LEU 10 HB3 0.13 -0.03 -0.01 -0.04 1.64 1.68 3ix8B1 LEU 10 HG -0.19 0.19 0.05 -0.04 1.64 1.66 3ix8B1 LEU 10 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.85 3ix8B1 LEU 10 HD23 -0.91 -0.02 -0.04 -0.04 0.89 -0.12 3ix8B1 GLU 11 H -0.33 0.50 -0.18 -0.55 8.60 8.05 3ix8B1 GLU 11 HA -0.09 0.09 0.48 -0.75 4.29 4.02 3ix8B1 GLU 11 HB2 -0.30 -0.02 0.13 -0.04 2.09 1.85 3ix8B1 GLU 11 HB3 -0.16 -0.01 0.00 -0.04 1.99 1.78 3ix8B1 GLU 11 HG2 -1.20 0.07 0.03 -0.04 2.34 1.19 3ix8B1 GLU 11 HG3 -0.71 -0.07 -0.03 -0.04 2.34 1.50 3ix8B1 ARG 12 H -0.09 0.64 -0.09 -0.55 8.46 8.37 3ix8B1 ARG 12 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 3ix8B1 ARG 12 HB2 -0.05 0.07 0.20 -0.04 1.90 2.09 3ix8B1 ARG 12 HB3 -0.02 -0.08 -0.07 -0.04 1.80 1.59 3ix8B1 ARG 12 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 3ix8B1 ARG 12 HG3 -0.04 0.01 0.02 -0.04 1.67 1.63 3ix8B1 ARG 12 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3ix8B1 ARG 12 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.08 3ix8B1 SER 13 H 0.01 0.24 -0.65 -0.55 8.46 7.51 3ix8B1 SER 13 HA 0.02 -0.07 0.23 -0.75 4.49 3.91 3ix8B1 SER 13 HB2 0.08 -0.19 -0.12 -0.04 3.95 3.67 3ix8B1 SER 13 HB3 0.03 0.17 0.02 -0.04 3.93 4.11 3ix8B1 SER 14 H 0.03 0.10 0.13 -0.55 8.46 8.18 3ix8B1 SER 14 HA 0.02 0.19 0.90 -0.75 4.49 4.84 3ix8B1 SER 14 HB2 0.01 0.13 0.02 -0.04 3.95 4.06 3ix8B1 SER 14 HB3 0.01 -0.07 0.18 -0.04 3.93 4.02 3ix8B1 GLY 15 H 0.01 0.24 0.05 -0.55 8.43 8.18 3ix8B1 GLY 15 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 3ix8B1 GLY 15 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 3ix8B1 LYS 16 H 0.04 0.20 0.17 -0.55 8.42 8.28 3ix8B1 LYS 16 HA 0.13 0.12 0.40 -0.75 4.32 4.22 3ix8B1 LYS 16 HB2 0.08 0.10 0.13 -0.04 1.87 2.13 3ix8B1 LYS 16 HB3 0.04 -0.02 0.13 -0.04 1.79 1.91 3ix8B1 LYS 16 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.32 3ix8B1 LYS 16 HG3 0.08 0.01 0.03 -0.04 1.46 1.54 3ix8B1 LYS 16 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 3ix8B1 LYS 16 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.60 3ix8B1 LYS 16 HE2 -0.22 -0.04 0.10 -0.04 2.99 2.79 3ix8B1 LYS 16 HE3 -0.79 -0.04 -0.07 -0.04 2.99 2.05 3ix8B1 LEU 17 H 0.06 0.11 -0.01 -0.55 8.37 7.98 3ix8B1 LEU 17 HA 0.05 0.09 0.39 -0.75 4.35 4.13 3ix8B1 LEU 17 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 3ix8B1 LEU 17 HB3 0.04 0.00 0.11 -0.04 1.64 1.74 3ix8B1 LEU 17 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 3ix8B1 LEU 17 HD13 0.02 0.00 0.04 -0.04 0.93 0.96 3ix8B1 LEU 17 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3ix8B1 GLU 18 H 0.07 0.18 -0.26 -0.55 8.60 8.04 3ix8B1 GLU 18 HA 0.03 0.05 0.38 -0.75 4.29 4.00 3ix8B1 GLU 18 HB2 0.03 0.01 0.08 -0.04 2.09 2.18 3ix8B1 GLU 18 HB3 0.07 0.16 -0.02 -0.04 1.99 2.16 3ix8B1 GLU 18 HG2 0.03 0.05 -0.28 -0.04 2.34 2.10 3ix8B1 GLU 18 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3ix8B1 TRP 19 H 0.25 0.42 -0.23 -0.55 7.97 7.86 3ix8B1 TRP 19 HA -0.05 0.05 0.40 -0.75 4.62 4.27 3ix8B1 TRP 19 HB2 -0.03 0.17 0.05 -0.04 3.23 3.38 3ix8B1 TRP 19 HB3 -0.02 -0.00 0.10 -0.04 3.23 3.26 3ix8B1 TRP 19 HD1 -0.08 0.29 0.02 -0.04 7.22 7.40 3ix8B1 TRP 19 HE1 -0.10 -0.04 -0.16 -0.04 10.20 9.86 3ix8B1 TRP 19 HE3 -0.09 0.01 -0.22 -0.04 7.59 7.26 3ix8B1 TRP 19 HZ2 -0.26 0.06 0.07 -0.04 7.44 7.27 3ix8B1 TRP 19 HZ3 -0.46 -0.03 -0.09 -0.04 7.13 6.51 3ix8B1 TRP 19 HH2 -1.76 0.02 -0.07 -0.04 7.19 5.34 3ix8B1 SER 20 H 0.26 0.77 -0.05 -0.55 8.46 8.89 3ix8B1 SER 20 HA 0.05 -0.04 0.40 -0.75 4.49 4.15 3ix8B1 SER 20 HB2 0.06 -0.11 0.08 -0.04 3.95 3.94 3ix8B1 SER 20 HB3 0.14 0.03 0.15 -0.04 3.93 4.21 3ix8B1 ALA 21 H 0.02 0.53 -0.18 -0.55 8.40 8.22 3ix8B1 ALA 21 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 3ix8B1 ALA 21 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3ix8B1 ILE 22 H -0.11 0.58 -0.16 -0.55 8.25 8.01 3ix8B1 ILE 22 HA -0.10 0.00 0.39 -0.75 4.18 3.72 3ix8B1 ILE 22 HB -0.29 0.13 0.14 -0.04 1.89 1.82 3ix8B1 ILE 22 HG12 -0.08 -0.07 -0.03 -0.04 1.49 1.26 3ix8B1 ILE 22 HG13 -0.07 0.06 0.03 -0.04 1.21 1.19 3ix8B1 ILE 22 HG23 -0.19 -0.03 -0.19 -0.04 0.93 0.48 3ix8B1 ILE 22 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.55 3ix8B1 LEU 23 H -0.40 0.64 -0.05 -0.55 8.37 8.00 3ix8B1 LEU 23 HA -0.29 0.01 0.33 -0.75 4.35 3.65 3ix8B1 LEU 23 HB2 -1.01 0.05 0.06 -0.04 1.64 0.70 3ix8B1 LEU 23 HB3 -0.38 0.04 0.06 -0.04 1.64 1.32 3ix8B1 LEU 23 HG -0.16 -0.03 -0.19 -0.04 1.64 1.22 3ix8B1 LEU 23 HD13 -0.27 -0.01 -0.04 -0.04 0.93 0.58 3ix8B1 LEU 23 HD23 -0.27 -0.00 -0.11 -0.04 0.89 0.46 3ix8B1 GLN 24 H -0.10 0.66 -0.13 -0.55 8.47 8.36 3ix8B1 GLN 24 HA -0.01 -0.02 0.40 -0.75 4.36 3.98 3ix8B1 GLN 24 HB2 -0.02 0.12 0.14 -0.04 2.15 2.35 3ix8B1 GLN 24 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 3ix8B1 GLN 24 HG2 0.03 -0.13 0.04 -0.04 2.40 2.31 3ix8B1 GLN 24 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 3ix8B1 GLN 24 HE21 0.04 0.06 -0.19 -0.04 6.97 6.84 3ix8B1 GLN 24 HE22 0.03 -0.14 -0.08 -0.04 7.69 7.47 3ix8B1 LYS 25 H -0.05 0.55 -0.19 -0.55 8.42 8.18 3ix8B1 LYS 25 HA 0.00 0.01 0.49 -0.75 4.32 4.07 3ix8B1 LYS 25 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 3ix8B1 LYS 25 HB3 -0.04 0.12 0.15 -0.04 1.79 1.97 3ix8B1 LYS 25 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.28 3ix8B1 LYS 25 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3ix8B1 LYS 25 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3ix8B1 LYS 25 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 3ix8B1 LYS 25 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3ix8B1 LYS 25 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3ix8B1 MET 26 H -0.06 0.56 -0.13 -0.55 8.47 8.30 3ix8B1 MET 26 HA -0.00 -0.00 0.37 -0.75 4.52 4.14 3ix8B1 MET 26 HB2 -0.07 0.14 0.14 -0.04 2.15 2.31 3ix8B1 MET 26 HB3 -0.02 -0.06 -0.03 -0.04 2.03 1.88 3ix8B1 MET 26 HG2 -0.05 -0.05 0.01 -0.04 2.63 2.50 3ix8B1 MET 26 HG3 -0.09 0.22 0.04 -0.04 2.56 2.69 3ix8B1 MET 26 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.92 3ix8B1 ALA 27 H 0.01 0.48 -0.25 -0.55 8.40 8.10 3ix8B1 ALA 27 HA 0.16 0.01 0.41 -0.75 4.34 4.16 3ix8B1 ALA 27 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 3ix8B1 SER 28 H 0.07 0.56 -0.06 -0.55 8.46 8.48 3ix8B1 SER 28 HA 0.10 0.37 0.54 -0.75 4.49 4.73 3ix8B1 SER 28 HB2 0.04 -0.01 0.22 -0.04 3.95 4.15 3ix8B1 SER 28 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 3ix8B1 ASP 29 H 0.05 0.74 -0.01 -0.55 8.40 8.63 3ix8B1 ASP 29 HA 0.03 -0.01 0.45 -0.75 4.63 4.34 3ix8B1 ASP 29 HB2 0.04 0.11 0.13 -0.04 2.71 2.95 3ix8B1 ASP 29 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.62 3ix8B1 LEU 30 H 0.13 0.35 -0.39 -0.55 8.37 7.91 3ix8B1 LEU 30 HA 0.12 0.02 0.52 -0.75 4.35 4.25 3ix8B1 LEU 30 HB2 0.17 0.13 0.13 -0.04 1.64 2.04 3ix8B1 LEU 30 HB3 0.41 0.03 0.05 -0.04 1.64 2.09 3ix8B1 LEU 30 HG 0.20 -0.01 0.04 -0.04 1.64 1.82 3ix8B1 LEU 30 HD13 0.09 -0.01 0.06 -0.04 0.93 1.03 3ix8B1 LEU 30 HD23 0.23 -0.03 -0.05 -0.04 0.89 1.00 3ix8B1 GLY 31 H 0.13 0.32 -0.31 -0.55 8.43 8.03 3ix8B1 GLY 31 HA2 -0.08 0.04 0.26 -0.51 4.01 3.72 3ix8B1 GLY 31 HA3 -0.05 0.08 0.79 -0.51 4.01 4.31 3ix8B1 PHE 32 H 0.28 0.51 0.14 -0.55 8.34 8.72 3ix8B1 PHE 32 HA 0.03 0.08 0.83 -0.75 4.62 4.81 3ix8B1 PHE 32 HB2 0.09 -0.01 -0.11 -0.04 3.15 3.08 3ix8B1 PHE 32 HB3 0.08 0.01 -0.02 -0.04 3.06 3.08 3ix8B1 PHE 32 HD2 0.12 0.09 -0.24 -0.04 7.28 7.20 3ix8B1 PHE 32 HE2 0.04 -0.03 -0.16 -0.04 7.38 7.19 3ix8B1 PHE 32 HZ -0.07 -0.02 -0.14 -0.04 7.32 7.05 3ix8B1 SER 33 H 0.21 0.67 0.28 -0.55 8.46 9.07 3ix8B1 SER 33 HA 0.07 0.17 0.69 -0.75 4.49 4.67 3ix8B1 SER 33 HB2 0.04 -0.10 0.02 -0.04 3.95 3.88 3ix8B1 SER 33 HB3 0.10 -0.12 0.08 -0.04 3.93 3.95 3ix8B1 LYS 34 H 0.18 0.10 0.18 -0.55 8.42 8.32 3ix8B1 LYS 34 HA 0.17 0.19 0.80 -0.75 4.32 4.73 3ix8B1 LYS 34 HB2 0.19 -0.04 -0.01 -0.04 1.87 1.98 3ix8B1 LYS 34 HB3 0.32 -0.01 -0.16 -0.04 1.79 1.91 3ix8B1 LYS 34 HG2 0.08 -0.10 -0.16 -0.04 1.46 1.25 3ix8B1 LYS 34 HG3 0.06 0.05 -0.03 -0.04 1.46 1.51 3ix8B1 LYS 34 HD2 0.11 0.25 0.02 -0.04 1.69 2.03 3ix8B1 LYS 34 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.71 3ix8B1 LYS 34 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 3ix8B1 LYS 34 HE3 0.06 -0.03 -0.20 -0.04 2.99 2.78 3ix8B1 ILE 35 H 0.20 0.09 0.17 -0.55 8.25 8.17 3ix8B1 ILE 35 HA 0.19 0.34 1.07 -0.75 4.18 5.04 3ix8B1 ILE 35 HB 0.03 0.09 0.01 -0.04 1.89 1.99 3ix8B1 ILE 35 HG12 0.05 0.04 -0.05 -0.04 1.49 1.49 3ix8B1 ILE 35 HG13 0.05 -0.20 -0.03 -0.04 1.21 0.99 3ix8B1 ILE 35 HG23 0.05 0.01 -0.30 -0.04 0.93 0.65 3ix8B1 ILE 35 HD13 0.01 0.02 -0.27 -0.04 0.88 0.60 3ix8B1 LEU 36 H -0.04 0.72 0.32 -0.55 8.37 8.83 3ix8B1 LEU 36 HA -0.19 0.29 0.83 -0.75 4.35 4.53 3ix8B1 LEU 36 HB2 -1.53 -0.04 -0.07 -0.04 1.64 -0.04 3ix8B1 LEU 36 HB3 -0.46 -0.07 0.06 -0.04 1.64 1.13 3ix8B1 LEU 36 HG -0.20 0.14 -0.06 -0.04 1.64 1.49 3ix8B1 LEU 36 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 3ix8B1 LEU 36 HD23 -0.11 -0.01 -0.34 -0.04 0.89 0.39 3ix8B1 PHE 37 H 0.15 0.69 0.28 -0.55 8.34 8.90 3ix8B1 PHE 37 HA 0.05 0.28 1.04 -0.75 4.62 5.23 3ix8B1 PHE 37 HB2 0.16 -0.02 0.00 -0.04 3.15 3.24 3ix8B1 PHE 37 HB3 0.23 -0.09 0.15 -0.04 3.06 3.32 3ix8B1 PHE 37 HD2 0.23 -0.04 -0.19 -0.04 7.28 7.24 3ix8B1 PHE 37 HE2 0.16 -0.03 -0.39 -0.04 7.38 7.08 3ix8B1 PHE 37 HZ 0.10 -0.03 -0.19 -0.04 7.32 7.16 3ix8B1 GLY 38 H -0.31 0.65 0.33 -0.55 8.43 8.56 3ix8B1 GLY 38 HA2 -0.00 0.39 1.12 -0.51 4.01 5.01 3ix8B1 GLY 38 HA3 -0.07 -0.06 0.29 -0.51 4.01 3.66 3ix8B1 LEU 39 H 0.11 0.63 0.31 -0.55 8.37 8.87 3ix8B1 LEU 39 HA -0.03 0.21 0.86 -0.75 4.35 4.64 3ix8B1 LEU 39 HB2 -0.02 -0.04 -0.39 -0.04 1.64 1.14 3ix8B1 LEU 39 HB3 0.12 -0.03 -0.05 -0.04 1.64 1.63 3ix8B1 LEU 39 HG 0.26 0.08 -0.13 -0.04 1.64 1.81 3ix8B1 LEU 39 HD13 -0.08 -0.00 -0.25 -0.04 0.93 0.56 3ix8B1 LEU 39 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.70 3ix8B1 LEU 40 H 0.05 0.82 0.38 -0.55 8.37 9.07 3ix8B1 LEU 40 HA 0.17 0.14 0.83 -0.75 4.35 4.74 3ix8B1 LEU 40 HB2 -0.10 0.07 0.10 -0.04 1.64 1.67 3ix8B1 LEU 40 HB3 -0.11 0.11 0.02 -0.04 1.64 1.61 3ix8B1 LEU 40 HG -0.06 -0.06 -0.27 -0.04 1.64 1.21 3ix8B1 LEU 40 HD13 -0.58 -0.00 -0.31 -0.04 0.93 -0.01 3ix8B1 LEU 40 HD23 -0.07 0.02 -0.18 -0.04 0.89 0.61 3ix8B1 PRO 41 HA -0.55 0.06 0.65 -0.51 4.44 4.09 3ix8B1 PRO 41 HB2 -0.40 0.09 0.05 -0.04 2.28 1.97 3ix8B1 PRO 41 HB3 -1.18 0.04 0.08 -0.04 2.02 0.92 3ix8B1 PRO 41 HG2 -0.19 0.02 0.01 -0.04 2.03 1.83 3ix8B1 PRO 41 HG3 -0.23 0.07 0.06 -0.04 2.03 1.89 3ix8B1 PRO 41 HD2 -0.07 0.04 0.20 -0.04 3.68 3.80 3ix8B1 PRO 41 HD3 0.05 0.18 0.15 -0.04 3.65 3.98 3ix8B1 LYS 42 H -0.23 0.10 0.02 -0.55 8.42 7.76 3ix8B1 LYS 42 HA -0.08 0.26 0.41 -0.75 4.32 4.16 3ix8B1 LYS 42 HB2 -0.09 0.19 0.20 -0.04 1.87 2.13 3ix8B1 LYS 42 HB3 -0.11 -0.06 0.12 -0.04 1.79 1.71 3ix8B1 LYS 42 HG2 -0.05 -0.02 -0.16 -0.04 1.46 1.19 3ix8B1 LYS 42 HG3 -0.04 0.01 0.07 -0.04 1.46 1.46 3ix8B1 LYS 42 HD2 -0.05 0.10 -0.02 -0.04 1.69 1.68 3ix8B1 LYS 42 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.52 3ix8B1 LYS 42 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3ix8B1 LYS 42 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3ix8B1 ASP 43 H -0.05 0.21 0.18 -0.55 8.40 8.18 3ix8B1 ASP 43 HA -0.04 0.02 0.32 -0.75 4.63 4.17 3ix8B1 ASP 43 HB2 -0.06 0.20 -0.08 -0.04 2.71 2.74 3ix8B1 ASP 43 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.67 3ix8B1 SER 44 H -0.10 0.48 -0.56 -0.55 8.46 7.73 3ix8B1 SER 44 HA -0.08 0.01 0.52 -0.75 4.49 4.19 3ix8B1 SER 44 HB2 -0.10 0.07 0.01 -0.04 3.95 3.89 3ix8B1 SER 44 HB3 -0.13 0.11 0.06 -0.04 3.93 3.93 3ix8B1 GLN 45 H -0.08 0.15 0.13 -0.55 8.47 8.12 3ix8B1 GLN 45 HA -0.35 0.23 0.61 -0.75 4.36 4.09 3ix8B1 GLN 45 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.19 3ix8B1 GLN 45 HB3 0.08 -0.05 0.20 -0.04 2.02 2.20 3ix8B1 GLN 45 HG2 -0.03 0.11 -0.34 -0.04 2.40 2.09 3ix8B1 GLN 45 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 3ix8B1 GLN 45 HE21 0.23 0.02 -0.02 -0.04 6.97 7.15 3ix8B1 GLN 45 HE22 0.14 -0.04 0.00 -0.04 7.69 7.75 3ix8B1 ASP 46 H -0.16 0.16 -0.16 -0.55 8.40 7.69 3ix8B1 ASP 46 HA -0.00 0.13 0.57 -0.75 4.63 4.57 3ix8B1 ASP 46 HB2 -0.04 0.01 0.07 -0.04 2.71 2.72 3ix8B1 ASP 46 HB3 -0.04 0.09 0.13 -0.04 2.70 2.84 3ix8B1 TYR 47 H 0.14 0.45 -0.04 -0.55 8.29 8.29 3ix8B1 TYR 47 HA 0.04 0.10 0.10 -0.75 4.56 4.04 3ix8B1 TYR 47 HB2 0.05 -0.01 0.05 -0.04 3.06 3.10 3ix8B1 TYR 47 HB3 0.09 -0.02 -0.06 -0.04 2.98 2.95 3ix8B1 TYR 47 HD2 0.03 0.04 -0.05 -0.04 7.15 7.13 3ix8B1 TYR 47 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 3ix8B1 GLU 48 H 0.12 0.08 -0.21 -0.55 8.60 8.05 3ix8B1 GLU 48 HA 0.09 0.07 0.43 -0.75 4.29 4.13 3ix8B1 GLU 48 HB2 0.05 -0.02 0.01 -0.04 2.09 2.09 3ix8B1 GLU 48 HB3 0.04 0.04 0.08 -0.04 1.99 2.10 3ix8B1 GLU 48 HG2 0.04 0.02 0.11 -0.04 2.34 2.47 3ix8B1 GLU 48 HG3 0.08 -0.12 0.05 -0.04 2.34 2.31 3ix8B1 ASN 49 H 0.04 0.39 -0.54 -0.55 8.53 7.87 3ix8B1 ASN 49 HA 0.03 0.20 0.81 -0.75 4.76 5.05 3ix8B1 ASN 49 HB2 0.02 -0.01 0.08 -0.04 2.88 2.93 3ix8B1 ASN 49 HB3 0.03 0.00 0.17 -0.04 2.79 2.96 3ix8B1 ASN 49 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 3ix8B1 ASN 49 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 3ix8B1 ALA 50 H 0.05 0.28 -0.20 -0.55 8.40 7.99 3ix8B1 ALA 50 HA 0.08 0.08 0.51 -0.75 4.34 4.26 3ix8B1 ALA 50 HB3 0.06 -0.03 -0.03 -0.04 1.41 1.37 3ix8B1 PHE 51 H 0.24 0.62 0.35 -0.55 8.34 9.00 3ix8B1 PHE 51 HA -0.02 0.08 0.77 -0.75 4.62 4.70 3ix8B1 PHE 51 HB2 -0.14 0.05 0.14 -0.04 3.15 3.17 3ix8B1 PHE 51 HB3 -0.08 -0.01 0.23 -0.04 3.06 3.16 3ix8B1 PHE 51 HD2 -0.03 -0.01 -0.10 -0.04 7.28 7.11 3ix8B1 PHE 51 HE2 -0.27 -0.04 -0.11 -0.04 7.38 6.92 3ix8B1 PHE 51 HZ -0.37 -0.08 -0.13 -0.04 7.32 6.70 3ix8B1 ILE 52 H -0.36 0.24 0.15 -0.55 8.25 7.74 3ix8B1 ILE 52 HA -0.07 0.31 1.10 -0.75 4.18 4.77 3ix8B1 ILE 52 HB -0.11 -0.01 0.04 -0.04 1.89 1.76 3ix8B1 ILE 52 HG12 -0.04 0.09 -0.49 -0.04 1.49 1.01 3ix8B1 ILE 52 HG13 -0.06 -0.01 -0.13 -0.04 1.21 0.97 3ix8B1 ILE 52 HG23 -0.09 -0.03 -0.21 -0.04 0.93 0.56 3ix8B1 ILE 52 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 3ix8B1 VAL 53 H 0.06 0.76 0.39 -0.55 8.24 8.90 3ix8B1 VAL 53 HA -0.07 0.13 0.87 -0.75 4.13 4.32 3ix8B1 VAL 53 HB 0.37 0.03 0.12 -0.04 2.12 2.60 3ix8B1 VAL 53 HG13 0.25 -0.03 -0.11 -0.04 0.97 1.05 3ix8B1 VAL 53 HG23 -0.08 0.00 -0.14 -0.04 0.95 0.70 3ix8B1 GLY 54 H 0.02 0.22 0.20 -0.55 8.43 8.32 3ix8B1 GLY 54 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 3ix8B1 GLY 54 HA3 0.01 0.31 0.93 -0.51 4.01 4.74 3ix8B1 ASN 55 H 0.10 0.25 0.27 -0.55 8.53 8.60 3ix8B1 ASN 55 HA 0.10 0.25 0.91 -0.75 4.76 5.27 3ix8B1 ASN 55 HB2 0.09 0.02 0.19 -0.04 2.88 3.14 3ix8B1 ASN 55 HB3 0.07 0.01 -0.01 -0.04 2.79 2.82 3ix8B1 ASN 55 HD21 0.08 0.20 0.13 -0.04 7.03 7.40 3ix8B1 ASN 55 HD22 0.06 -0.00 0.05 -0.04 7.74 7.81 3ix8B1 TYR 56 H 0.27 0.15 -0.05 -0.55 8.29 8.10 3ix8B1 TYR 56 HA 0.13 0.10 0.55 -0.75 4.56 4.58 3ix8B1 TYR 56 HB2 0.14 -0.01 -0.05 -0.04 3.06 3.09 3ix8B1 TYR 56 HB3 0.30 0.03 -0.14 -0.04 2.98 3.13 3ix8B1 TYR 56 HD2 0.24 -0.06 -0.19 -0.04 7.15 7.10 3ix8B1 TYR 56 HE2 0.23 0.00 -0.32 -0.04 6.85 6.72 3ix8B1 PRO 57 HA 0.12 0.08 0.41 -0.51 4.44 4.54 3ix8B1 PRO 57 HB2 0.20 -0.21 0.11 -0.04 2.28 2.34 3ix8B1 PRO 57 HB3 0.09 0.05 0.13 -0.04 2.02 2.25 3ix8B1 PRO 57 HG2 -0.03 0.22 0.18 -0.04 2.03 2.36 3ix8B1 PRO 57 HG3 0.03 0.09 0.14 -0.04 2.03 2.26 3ix8B1 PRO 57 HD2 0.05 0.04 0.18 -0.04 3.68 3.90 3ix8B1 PRO 57 HD3 0.03 0.19 0.25 -0.04 3.65 4.08 3ix8B1 ALA 58 H 0.10 0.19 0.20 -0.55 8.40 8.35 3ix8B1 ALA 58 HA 0.10 0.14 0.35 -0.75 4.34 4.18 3ix8B1 ALA 58 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 3ix8B1 ALA 59 H 0.12 0.10 -0.19 -0.55 8.40 7.88 3ix8B1 ALA 59 HA 0.09 0.08 0.31 -0.75 4.34 4.07 3ix8B1 ALA 59 HB3 0.10 0.03 0.03 -0.04 1.41 1.53 3ix8B1 TRP 60 H 0.33 0.14 -0.38 -0.55 7.97 7.51 3ix8B1 TRP 60 HA 0.15 0.06 0.49 -0.75 4.62 4.57 3ix8B1 TRP 60 HB2 0.02 0.01 0.06 -0.04 3.23 3.28 3ix8B1 TRP 60 HB3 0.05 0.19 0.06 -0.04 3.23 3.49 3ix8B1 TRP 60 HD1 0.04 0.01 -0.17 -0.04 7.22 7.06 3ix8B1 TRP 60 HE1 0.03 -0.00 -0.14 -0.04 10.20 10.05 3ix8B1 TRP 60 HE3 0.16 0.01 -0.04 -0.04 7.59 7.68 3ix8B1 TRP 60 HZ2 -0.16 0.00 -0.09 -0.04 7.44 7.15 3ix8B1 TRP 60 HZ3 -0.02 -0.00 -0.18 -0.04 7.13 6.88 3ix8B1 TRP 60 HH2 -0.46 0.02 -0.09 -0.04 7.19 6.62 3ix8B1 ARG 61 H 0.17 0.51 -0.13 -0.55 8.46 8.46 3ix8B1 ARG 61 HA -0.23 -0.00 0.44 -0.75 4.34 3.79 3ix8B1 ARG 61 HB2 0.06 0.11 0.07 -0.04 1.90 2.09 3ix8B1 ARG 61 HB3 -0.02 0.00 -0.05 -0.04 1.80 1.70 3ix8B1 ARG 61 HG2 0.05 -0.04 -0.08 -0.04 1.67 1.55 3ix8B1 ARG 61 HG3 0.26 0.01 -0.15 -0.04 1.67 1.75 3ix8B1 ARG 61 HD2 0.08 -0.05 -0.17 -0.04 3.22 3.04 3ix8B1 ARG 61 HD3 0.11 0.09 -0.18 -0.04 3.22 3.20 3ix8B1 GLU 62 H 0.03 0.52 -0.24 -0.55 8.60 8.37 3ix8B1 GLU 62 HA -0.01 0.05 0.43 -0.75 4.29 4.01 3ix8B1 GLU 62 HB2 0.04 0.09 0.11 -0.04 2.09 2.29 3ix8B1 GLU 62 HB3 0.01 -0.03 0.00 -0.04 1.99 1.93 3ix8B1 GLU 62 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3ix8B1 GLU 62 HG3 0.03 0.09 0.04 -0.04 2.34 2.45 3ix8B1 HIS 63 H 0.06 0.47 -0.18 -0.55 8.41 8.22 3ix8B1 HIS 63 HA -0.11 0.01 0.44 -0.75 4.63 4.22 3ix8B1 HIS 63 HB2 0.04 0.09 0.14 -0.04 3.26 3.50 3ix8B1 HIS 63 HB3 -0.15 0.12 0.17 -0.04 3.20 3.30 3ix8B1 HIS 63 HD2 -0.18 -0.07 0.04 -0.04 6.97 6.72 3ix8B1 HIS 63 HE1 0.29 -0.01 -0.05 -0.04 7.75 7.94 3ix8B1 TYR 64 H -0.38 0.60 -0.20 -0.55 8.29 7.76 3ix8B1 TYR 64 HA -0.45 -0.05 0.28 -0.75 4.56 3.59 3ix8B1 TYR 64 HB2 -1.03 0.08 0.04 -0.04 3.06 2.12 3ix8B1 TYR 64 HB3 -0.36 0.17 0.09 -0.04 2.98 2.84 3ix8B1 TYR 64 HD2 -0.02 0.07 -0.26 -0.04 7.15 6.90 3ix8B1 TYR 64 HE2 0.18 -0.00 -0.15 -0.04 6.85 6.85 3ix8B1 ASP 65 H -0.02 0.50 -0.23 -0.55 8.40 8.10 3ix8B1 ASP 65 HA 0.06 -0.04 0.43 -0.75 4.63 4.33 3ix8B1 ASP 65 HB2 -0.01 0.13 0.19 -0.04 2.71 2.98 3ix8B1 ASP 65 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 3ix8B1 ARG 66 H -0.06 0.51 -0.12 -0.55 8.46 8.23 3ix8B1 ARG 66 HA -0.05 0.03 0.35 -0.75 4.34 3.92 3ix8B1 ARG 66 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 3ix8B1 ARG 66 HB3 -0.02 0.07 0.18 -0.04 1.80 1.99 3ix8B1 ARG 66 HG2 -0.04 0.00 -0.23 -0.04 1.67 1.36 3ix8B1 ARG 66 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 3ix8B1 ARG 66 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3ix8B1 ARG 66 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 3ix8B1 ALA 67 H -0.29 0.58 -0.14 -0.55 8.40 8.00 3ix8B1 ALA 67 HA -0.21 0.12 0.63 -0.75 4.34 4.13 3ix8B1 ALA 67 HB3 -0.84 -0.03 0.04 -0.04 1.41 0.54 3ix8B1 GLY 68 H -0.21 0.34 -0.55 -0.55 8.43 7.46 3ix8B1 GLY 68 HA2 -0.11 0.05 0.34 -0.51 4.01 3.78 3ix8B1 GLY 68 HA3 -0.11 0.04 0.40 -0.51 4.01 3.83 3ix8B1 TYR 69 H -0.49 0.54 -0.05 -0.55 8.29 7.73 3ix8B1 TYR 69 HA -0.37 0.11 0.22 -0.75 4.56 3.76 3ix8B1 TYR 69 HB2 -1.47 0.06 0.07 -0.04 3.06 1.68 3ix8B1 TYR 69 HB3 -0.84 -0.07 0.00 -0.04 2.98 2.03 3ix8B1 TYR 69 HD2 -0.31 -0.01 -0.09 -0.04 7.15 6.71 3ix8B1 TYR 69 HE2 -0.21 0.00 -0.09 -0.04 6.85 6.51 3ix8B1 ALA 70 H -0.27 0.16 -0.43 -0.55 8.40 7.32 3ix8B1 ALA 70 HA -0.17 0.02 0.40 -0.75 4.34 3.83 3ix8B1 ALA 70 HB3 -0.32 0.03 -0.01 -0.04 1.41 1.07 3ix8B1 ARG 71 H -0.17 0.49 -0.29 -0.55 8.46 7.94 3ix8B1 ARG 71 HA -0.13 0.09 0.45 -0.75 4.34 4.01 3ix8B1 ARG 71 HB2 -0.08 0.06 0.01 -0.04 1.90 1.85 3ix8B1 ARG 71 HB3 -0.06 -0.04 0.09 -0.04 1.80 1.75 3ix8B1 ARG 71 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.58 3ix8B1 ARG 71 HG3 -0.07 0.00 0.09 -0.04 1.67 1.65 3ix8B1 ARG 71 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.12 3ix8B1 ARG 71 HD3 -0.03 -0.05 0.04 -0.04 3.22 3.15 3ix8B1 VAL 72 H -0.24 0.37 -0.30 -0.55 8.24 7.52 3ix8B1 VAL 72 HA -0.15 0.24 0.98 -0.75 4.13 4.44 3ix8B1 VAL 72 HB -0.13 -0.15 -0.05 -0.04 2.12 1.75 3ix8B1 VAL 72 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.68 3ix8B1 VAL 72 HG23 -0.25 0.00 -0.16 -0.04 0.95 0.51 3ix8B1 ASP 73 H -0.45 0.57 0.14 -0.55 8.40 8.11 3ix8B1 ASP 73 HA -0.95 0.06 0.41 -0.75 4.63 3.40 3ix8B1 ASP 73 HB2 -0.48 0.10 0.02 -0.04 2.71 2.31 3ix8B1 ASP 73 HB3 -0.19 0.00 0.12 -0.04 2.70 2.59 3ix8B1 PRO 74 HA -0.11 0.11 0.40 -0.51 4.44 4.34 3ix8B1 PRO 74 HB2 -0.19 0.04 0.04 -0.04 2.28 2.13 3ix8B1 PRO 74 HB3 -0.16 0.09 0.20 -0.04 2.02 2.10 3ix8B1 PRO 74 HG2 -0.32 -0.02 -0.05 -0.04 2.03 1.60 3ix8B1 PRO 74 HG3 -0.51 0.06 -0.11 -0.04 2.03 1.42 3ix8B1 PRO 74 HD2 -0.06 0.02 0.17 -0.04 3.68 3.76 3ix8B1 PRO 74 HD3 -0.13 0.18 0.24 -0.04 3.65 3.90 3ix8B1 THR 75 H -0.06 0.09 -0.27 -0.55 8.28 7.49 3ix8B1 THR 75 HA 0.04 0.16 0.56 -0.75 4.39 4.40 3ix8B1 THR 75 HB 0.12 0.05 -0.05 -0.04 4.32 4.39 3ix8B1 THR 75 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 3ix8B1 VAL 76 H -0.04 0.11 -0.33 -0.55 8.24 7.43 3ix8B1 VAL 76 HA 0.02 0.06 0.37 -0.75 4.13 3.83 3ix8B1 VAL 76 HB -0.15 0.23 0.10 -0.04 2.12 2.25 3ix8B1 VAL 76 HG13 -0.30 0.02 -0.13 -0.04 0.97 0.51 3ix8B1 VAL 76 HG23 -0.05 -0.05 -0.03 -0.04 0.95 0.77 3ix8B1 SER 77 H -0.05 0.32 -0.18 -0.55 8.46 8.00 3ix8B1 SER 77 HA -0.00 0.06 0.37 -0.75 4.49 4.16 3ix8B1 SER 77 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.87 3ix8B1 SER 77 HB3 -0.04 0.03 0.02 -0.04 3.93 3.90 3ix8B1 HIS 78 H 0.10 0.34 -0.35 -0.55 8.41 7.96 3ix8B1 HIS 78 HA 0.01 0.00 0.37 -0.75 4.63 4.25 3ix8B1 HIS 78 HB2 -0.01 0.05 0.14 -0.04 3.26 3.40 3ix8B1 HIS 78 HB3 0.00 0.08 0.14 -0.04 3.20 3.38 3ix8B1 HIS 78 HD2 0.00 0.01 -0.21 -0.04 6.97 6.73 3ix8B1 HIS 78 HE1 0.03 -0.06 -0.08 -0.04 7.75 7.60 3ix8B1 CYS 79 H 0.10 0.53 -0.18 -0.55 8.50 8.40 3ix8B1 CYS 79 HA 0.04 0.11 0.49 -0.75 4.58 4.46 3ix8B1 CYS 79 HB2 0.05 0.07 0.12 -0.04 2.97 3.17 3ix8B1 CYS 79 HB3 -0.02 0.01 0.10 -0.04 2.97 3.01 3ix8B1 THR 80 H 0.04 0.38 -0.29 -0.55 8.28 7.86 3ix8B1 THR 80 HA 0.13 0.02 0.40 -0.75 4.39 4.19 3ix8B1 THR 80 HB 0.04 -0.08 0.10 -0.04 4.32 4.34 3ix8B1 THR 80 HG23 0.09 0.04 0.01 -0.04 1.22 1.32 3ix8B1 GLN 81 H -0.07 0.40 -0.50 -0.55 8.47 7.75 3ix8B1 GLN 81 HA -0.06 0.15 0.89 -0.75 4.36 4.59 3ix8B1 GLN 81 HB2 -0.11 0.08 0.04 -0.04 2.15 2.12 3ix8B1 GLN 81 HB3 -0.06 -0.11 0.08 -0.04 2.02 1.89 3ix8B1 GLN 81 HG2 -0.02 -0.02 -0.13 -0.04 2.40 2.19 3ix8B1 GLN 81 HG3 -0.02 0.12 -0.15 -0.04 2.39 2.30 3ix8B1 GLN 81 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.76 3ix8B1 GLN 81 HE22 -0.01 0.13 -0.18 -0.04 7.69 7.60 3ix8B1 SER 82 H -0.11 0.40 0.07 -0.55 8.46 8.28 3ix8B1 SER 82 HA -0.09 0.08 0.92 -0.75 4.49 4.65 3ix8B1 SER 82 HB2 -0.27 0.01 -0.22 -0.04 3.95 3.43 3ix8B1 SER 82 HB3 -0.78 0.14 -0.02 -0.04 3.93 3.23 3ix8B1 VAL 83 H 0.01 0.09 0.16 -0.55 8.24 7.96 3ix8B1 VAL 83 HA 0.16 0.24 0.81 -0.75 4.13 4.58 3ix8B1 VAL 83 HB 0.14 0.01 0.13 -0.04 2.12 2.36 3ix8B1 VAL 83 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 3ix8B1 VAL 83 HG23 0.11 -0.02 -0.03 -0.04 0.95 0.97 3ix8B1 LEU 84 H 0.07 -0.01 -0.02 -0.55 8.37 7.86 3ix8B1 LEU 84 HA 0.05 0.16 0.66 -0.75 4.35 4.46 3ix8B1 LEU 84 HB2 0.18 -0.01 0.05 -0.04 1.64 1.83 3ix8B1 LEU 84 HB3 0.18 0.07 0.08 -0.04 1.64 1.93 3ix8B1 LEU 84 HG 0.14 -0.11 0.04 -0.04 1.64 1.67 3ix8B1 LEU 84 HD13 0.16 -0.00 0.02 -0.04 0.93 1.07 3ix8B1 LEU 84 HD23 0.38 0.01 -0.08 -0.04 0.89 1.16 3ix8B1 PRO 85 HA -0.29 0.24 0.51 -0.51 4.44 4.39 3ix8B1 PRO 85 HB2 -0.50 -0.07 -0.11 -0.04 2.28 1.57 3ix8B1 PRO 85 HB3 -0.63 0.00 -0.02 -0.04 2.02 1.33 3ix8B1 PRO 85 HG2 -0.35 -0.01 0.04 -0.04 2.03 1.67 3ix8B1 PRO 85 HG3 -1.12 0.06 0.06 -0.04 2.03 0.99 3ix8B1 PRO 85 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 3ix8B1 PRO 85 HD3 -0.94 0.17 0.25 -0.04 3.65 3.09 3ix8B1 ILE 86 H -0.25 0.59 0.32 -0.55 8.25 8.36 3ix8B1 ILE 86 HA -0.20 0.13 0.76 -0.75 4.18 4.11 3ix8B1 ILE 86 HB -1.17 0.10 0.04 -0.04 1.89 0.82 3ix8B1 ILE 86 HG12 -0.02 -0.04 -0.27 -0.04 1.49 1.11 3ix8B1 ILE 86 HG13 -0.15 0.01 0.04 -0.04 1.21 1.06 3ix8B1 ILE 86 HG23 -0.05 -0.00 0.09 -0.04 0.93 0.92 3ix8B1 ILE 86 HD13 -0.21 -0.02 -0.07 -0.04 0.88 0.54 3ix8B1 PHE 87 H 0.21 0.16 0.07 -0.55 8.34 8.23 3ix8B1 PHE 87 HA -0.12 0.17 0.86 -0.75 4.62 4.78 3ix8B1 PHE 87 HB2 -0.00 -0.04 0.09 -0.04 3.15 3.16 3ix8B1 PHE 87 HB3 -0.00 0.02 0.04 -0.04 3.06 3.08 3ix8B1 PHE 87 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.19 3ix8B1 PHE 87 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.25 3ix8B1 PHE 87 HZ 0.02 0.03 -0.09 -0.04 7.32 7.24 3ix8B1 TRP 88 H 0.13 0.60 0.18 -0.55 7.97 8.34 3ix8B1 TRP 88 HA 0.01 0.09 0.32 -0.75 4.62 4.29 3ix8B1 TRP 88 HB2 0.21 -0.07 0.11 -0.04 3.23 3.43 3ix8B1 TRP 88 HB3 0.23 0.07 -0.01 -0.04 3.23 3.48 3ix8B1 TRP 88 HD1 0.01 0.04 -0.40 -0.04 7.22 6.83 3ix8B1 TRP 88 HE1 0.04 -0.01 -0.38 -0.04 10.20 9.81 3ix8B1 TRP 88 HE3 0.14 0.04 -0.74 -0.04 7.59 7.00 3ix8B1 TRP 88 HZ2 0.16 -0.05 -0.21 -0.04 7.44 7.30 3ix8B1 TRP 88 HZ3 0.04 -0.05 -0.27 -0.04 7.13 6.82 3ix8B1 TRP 88 HH2 0.19 -0.04 -0.33 -0.04 7.19 6.96 3ix8B1 GLU 89 H 0.15 0.53 0.09 -0.55 8.60 8.83 3ix8B1 GLU 89 HA 0.16 0.15 0.64 -0.75 4.29 4.49 3ix8B1 GLU 89 HB2 0.09 0.12 0.06 -0.04 2.09 2.32 3ix8B1 GLU 89 HB3 0.04 -0.16 -0.03 -0.04 1.99 1.80 3ix8B1 GLU 89 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 3ix8B1 GLU 89 HG3 0.08 0.02 0.08 -0.04 2.34 2.48 3ix8B1 PRO 90 HA -0.21 0.10 0.37 -0.51 4.44 4.19 3ix8B1 PRO 90 HB2 0.08 0.01 0.03 -0.04 2.28 2.36 3ix8B1 PRO 90 HB3 0.11 0.06 0.10 -0.04 2.02 2.26 3ix8B1 PRO 90 HG2 0.15 0.01 0.10 -0.04 2.03 2.26 3ix8B1 PRO 90 HG3 0.24 0.10 0.12 -0.04 2.03 2.44 3ix8B1 PRO 90 HD2 0.10 0.05 0.21 -0.04 3.68 4.00 3ix8B1 PRO 90 HD3 0.17 0.20 0.29 -0.04 3.65 4.27 3ix8B1 SER 91 H 0.03 0.04 -0.38 -0.55 8.46 7.59 3ix8B1 SER 91 HA 0.04 0.12 0.32 -0.75 4.49 4.21 3ix8B1 SER 91 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 3ix8B1 SER 91 HB3 0.03 -0.02 0.04 -0.04 3.93 3.93 3ix8B1 ILE 92 H -0.14 0.53 -0.33 -0.55 8.25 7.77 3ix8B1 ILE 92 HA -0.12 0.09 0.50 -0.75 4.18 3.89 3ix8B1 ILE 92 HB -0.25 -0.04 0.05 -0.04 1.89 1.61 3ix8B1 ILE 92 HG12 -0.59 0.35 0.00 -0.04 1.49 1.21 3ix8B1 ILE 92 HG13 -1.36 -0.02 -0.36 -0.04 1.21 -0.58 3ix8B1 ILE 92 HG23 -0.08 0.01 0.04 -0.04 0.93 0.86 3ix8B1 ILE 92 HD13 -0.31 -0.01 -0.15 -0.04 0.88 0.37 3ix8B1 TYR 93 H -0.09 0.43 -0.31 -0.55 8.29 7.76 3ix8B1 TYR 93 HA -0.06 0.01 0.73 -0.75 4.56 4.48 3ix8B1 TYR 93 HB2 -0.03 0.11 0.13 -0.04 3.06 3.24 3ix8B1 TYR 93 HB3 0.05 -0.05 -0.27 -0.04 2.98 2.66 3ix8B1 TYR 93 HD2 -0.29 0.03 0.01 -0.04 7.15 6.86 3ix8B1 TYR 93 HE2 -0.14 -0.00 -0.20 -0.04 6.85 6.47 3ix8B1 GLN 94 H -0.05 0.05 0.13 -0.55 8.47 8.05 3ix8B1 GLN 94 HA 0.05 0.26 0.72 -0.75 4.36 4.63 3ix8B1 GLN 94 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.11 3ix8B1 GLN 94 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.91 3ix8B1 GLN 94 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 3ix8B1 GLN 94 HG3 -0.02 0.05 -0.42 -0.04 2.39 1.96 3ix8B1 GLN 94 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.84 3ix8B1 GLN 94 HE22 -0.01 0.27 0.02 -0.04 7.69 7.93 3ix8B1 THR 95 H -0.14 0.00 0.15 -0.55 8.28 7.74 3ix8B1 THR 95 HA -0.10 0.24 0.61 -0.75 4.39 4.37 3ix8B1 THR 95 HB -0.06 -0.01 0.17 -0.04 4.32 4.38 3ix8B1 THR 95 HG23 -0.05 0.05 0.05 -0.04 1.22 1.23 3ix8B1 ARG 96 H -0.04 0.21 0.17 -0.55 8.46 8.24 3ix8B1 ARG 96 HA 0.12 0.13 0.46 -0.75 4.34 4.29 3ix8B1 ARG 96 HB2 0.06 0.08 0.15 -0.04 1.90 2.14 3ix8B1 ARG 96 HB3 0.02 -0.04 0.17 -0.04 1.80 1.91 3ix8B1 ARG 96 HG2 0.05 0.00 -0.18 -0.04 1.67 1.50 3ix8B1 ARG 96 HG3 0.09 -0.00 -0.02 -0.04 1.67 1.69 3ix8B1 ARG 96 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 3ix8B1 ARG 96 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 3ix8B1 LYS 97 H -0.01 0.13 -0.09 -0.55 8.42 7.89 3ix8B1 LYS 97 HA 0.06 0.10 0.38 -0.75 4.32 4.10 3ix8B1 LYS 97 HB2 -0.02 0.00 0.04 -0.04 1.87 1.86 3ix8B1 LYS 97 HB3 0.03 0.06 -0.01 -0.04 1.79 1.83 3ix8B1 LYS 97 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 3ix8B1 LYS 97 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3ix8B1 LYS 97 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 3ix8B1 LYS 97 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3ix8B1 LYS 97 HE2 0.10 -0.04 -0.01 -0.04 2.99 3.00 3ix8B1 LYS 97 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 3ix8B1 GLN 98 H -0.07 0.04 -0.40 -0.55 8.47 7.50 3ix8B1 GLN 98 HA 0.07 0.07 0.45 -0.75 4.36 4.21 3ix8B1 GLN 98 HB2 -0.10 -0.04 0.09 -0.04 2.15 2.06 3ix8B1 GLN 98 HB3 0.16 0.02 0.09 -0.04 2.02 2.25 3ix8B1 GLN 98 HG2 -0.10 0.29 0.09 -0.04 2.40 2.64 3ix8B1 GLN 98 HG3 -0.08 -0.12 0.06 -0.04 2.39 2.21 3ix8B1 GLN 98 HE21 -0.08 -0.00 0.06 -0.04 6.97 6.91 3ix8B1 GLN 98 HE22 -0.12 0.39 0.07 -0.04 7.69 7.99 3ix8B1 HIS 99 H -0.14 0.53 -0.20 -0.55 8.41 8.05 3ix8B1 HIS 99 HA 0.12 0.07 0.49 -0.75 4.63 4.56 3ix8B1 HIS 99 HB2 0.06 0.12 0.11 -0.04 3.26 3.51 3ix8B1 HIS 99 HB3 0.07 -0.04 -0.03 -0.04 3.20 3.16 3ix8B1 HIS 99 HD2 0.14 0.00 -0.12 -0.04 6.97 6.94 3ix8B1 HIS 99 HE1 0.05 -0.02 -0.12 -0.04 7.75 7.62 3ix8B1 GLU 100 H 0.13 0.42 -0.18 -0.55 8.60 8.43 3ix8B1 GLU 100 HA 0.07 0.04 0.47 -0.75 4.29 4.12 3ix8B1 GLU 100 HB2 0.10 0.01 0.08 -0.04 2.09 2.25 3ix8B1 GLU 100 HB3 0.12 0.14 0.15 -0.04 1.99 2.36 3ix8B1 GLU 100 HG2 0.17 -0.04 -0.26 -0.04 2.34 2.18 3ix8B1 GLU 100 HG3 0.11 -0.02 0.00 -0.04 2.34 2.40 3ix8B1 PHE 101 H 0.12 0.59 -0.08 -0.55 8.34 8.43 3ix8B1 PHE 101 HA -0.38 -0.01 0.45 -0.75 4.62 3.92 3ix8B1 PHE 101 HB2 -0.45 0.03 0.07 -0.04 3.15 2.75 3ix8B1 PHE 101 HB3 -0.12 0.13 0.15 -0.04 3.06 3.18 3ix8B1 PHE 101 HD2 -0.90 0.05 -0.08 -0.04 7.28 6.31 3ix8B1 PHE 101 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.33 3ix8B1 PHE 101 HZ 0.30 -0.00 -0.09 -0.04 7.32 7.49 3ix8B1 PHE 102 H 0.04 0.57 -0.26 -0.55 8.34 8.14 3ix8B1 PHE 102 HA -0.77 -0.00 0.33 -0.75 4.62 3.43 3ix8B1 PHE 102 HB2 -1.27 0.04 0.11 -0.04 3.15 1.99 3ix8B1 PHE 102 HB3 -0.33 0.14 0.15 -0.04 3.06 2.98 3ix8B1 PHE 102 HD2 -0.43 0.00 0.02 -0.04 7.28 6.84 3ix8B1 PHE 102 HE2 -0.02 0.05 0.03 -0.04 7.38 7.39 3ix8B1 PHE 102 HZ 0.04 -0.02 0.02 -0.04 7.32 7.32 3ix8B1 GLU 103 H -0.13 0.43 -0.30 -0.55 8.60 8.05 3ix8B1 GLU 103 HA -0.42 0.02 0.43 -0.75 4.29 3.56 3ix8B1 GLU 103 HB2 -0.12 0.04 0.12 -0.04 2.09 2.10 3ix8B1 GLU 103 HB3 -0.07 0.13 0.18 -0.04 1.99 2.19 3ix8B1 GLU 103 HG2 -0.12 -0.02 -0.22 -0.04 2.34 1.94 3ix8B1 GLU 103 HG3 -0.16 -0.03 0.03 -0.04 2.34 2.14 3ix8B1 GLU 104 H -0.15 0.56 -0.09 -0.55 8.60 8.38 3ix8B1 GLU 104 HA -0.06 0.02 0.39 -0.75 4.29 3.88 3ix8B1 GLU 104 HB2 0.10 0.06 0.12 -0.04 2.09 2.34 3ix8B1 GLU 104 HB3 0.50 -0.05 -0.03 -0.04 1.99 2.37 3ix8B1 GLU 104 HG2 0.15 0.19 0.03 -0.04 2.34 2.67 3ix8B1 GLU 104 HG3 0.46 -0.03 -0.04 -0.04 2.34 2.68 3ix8B1 ALA 105 H -0.62 0.76 -0.05 -0.55 8.40 7.94 3ix8B1 ALA 105 HA -1.96 -0.02 0.38 -0.75 4.34 1.99 3ix8B1 ALA 105 HB3 -0.81 0.02 0.01 -0.04 1.41 0.58 3ix8B1 SER 106 H -0.55 0.60 -0.30 -0.55 8.46 7.67 3ix8B1 SER 106 HA -0.38 -0.09 0.19 -0.75 4.49 3.46 3ix8B1 SER 106 HB2 -0.52 0.16 0.16 -0.04 3.95 3.71 3ix8B1 SER 106 HB3 -0.41 -0.09 -0.02 -0.04 3.93 3.37 3ix8B1 ALA 107 H -0.35 0.52 -0.21 -0.55 8.40 7.81 3ix8B1 ALA 107 HA -0.19 0.01 0.45 -0.75 4.34 3.85 3ix8B1 ALA 107 HB3 -0.14 0.03 0.11 -0.04 1.41 1.37 3ix8B1 ALA 108 H -0.55 0.35 -0.46 -0.55 8.40 7.20 3ix8B1 ALA 108 HA -0.22 0.06 0.57 -0.75 4.34 4.00 3ix8B1 ALA 108 HB3 -0.80 -0.00 0.11 -0.04 1.41 0.68 3ix8B1 GLY 109 H -0.30 0.49 -0.50 -0.55 8.43 7.57 3ix8B1 GLY 109 HA2 -0.17 0.03 0.31 -0.51 4.01 3.66 3ix8B1 GLY 109 HA3 -0.15 0.09 0.60 -0.51 4.01 4.03 3ix8B1 LEU 110 H -0.40 0.49 -0.15 -0.55 8.37 7.76 3ix8B1 LEU 110 HA 0.10 0.14 0.66 -0.75 4.35 4.50 3ix8B1 LEU 110 HB2 -0.56 0.01 -0.06 -0.04 1.64 0.98 3ix8B1 LEU 110 HB3 -0.38 -0.04 -0.03 -0.04 1.64 1.15 3ix8B1 LEU 110 HG -0.63 0.07 -0.30 -0.04 1.64 0.74 3ix8B1 LEU 110 HD13 -0.84 -0.03 -0.11 -0.04 0.93 -0.09 3ix8B1 LEU 110 HD23 -0.32 0.01 -0.23 -0.04 0.89 0.32 3ix8B1 VAL 111 H -0.11 0.23 -0.40 -0.55 8.24 7.41 3ix8B1 VAL 111 HA 0.00 0.11 0.50 -0.75 4.13 3.99 3ix8B1 VAL 111 HB -0.71 -0.00 0.07 -0.04 2.12 1.44 3ix8B1 VAL 111 HG13 -0.32 -0.01 -0.03 -0.04 0.97 0.56 3ix8B1 VAL 111 HG23 -0.29 -0.01 -0.00 -0.04 0.95 0.61 3ix8B1 TYR 112 H 0.08 0.20 0.12 -0.55 8.29 8.14 3ix8B1 TYR 112 HA 0.28 0.26 1.01 -0.75 4.56 5.36 3ix8B1 TYR 112 HB2 0.09 0.17 0.12 -0.04 3.06 3.40 3ix8B1 TYR 112 HB3 0.10 -0.05 0.05 -0.04 2.98 3.04 3ix8B1 TYR 112 HD2 0.11 0.15 -0.08 -0.04 7.15 7.29 3ix8B1 TYR 112 HE2 0.06 0.12 -0.14 -0.04 6.85 6.85 3ix8B1 GLY 113 H 0.09 0.22 0.23 -0.55 8.43 8.42 3ix8B1 GLY 113 HA2 -0.25 0.04 0.33 -0.51 4.01 3.61 3ix8B1 GLY 113 HA3 -1.36 0.23 0.77 -0.51 4.01 3.14 3ix8B1 LEU 114 H -1.10 0.60 0.37 -0.55 8.37 7.69 3ix8B1 LEU 114 HA -0.89 0.13 0.66 -0.75 4.35 3.50 3ix8B1 LEU 114 HB2 -0.68 0.04 -0.06 -0.04 1.64 0.89 3ix8B1 LEU 114 HB3 -0.77 -0.02 0.04 -0.04 1.64 0.85 3ix8B1 LEU 114 HG -0.23 -0.03 -0.21 -0.04 1.64 1.13 3ix8B1 LEU 114 HD13 -0.27 0.00 -0.07 -0.04 0.93 0.55 3ix8B1 LEU 114 HD23 -0.56 0.01 -0.17 -0.04 0.89 0.13 3ix8B1 THR 115 H -0.13 0.60 0.28 -0.55 8.28 8.48 3ix8B1 THR 115 HA 0.06 0.22 0.96 -0.75 4.39 4.88 3ix8B1 THR 115 HB 0.19 0.01 0.08 -0.04 4.32 4.56 3ix8B1 THR 115 HG23 0.10 -0.01 -0.32 -0.04 1.22 0.95 3ix8B1 MET 116 H -0.10 0.79 0.24 -0.55 8.47 8.85 3ix8B1 MET 116 HA -0.24 0.17 0.82 -0.75 4.52 4.52 3ix8B1 MET 116 HB2 -0.15 -0.10 0.18 -0.04 2.15 2.05 3ix8B1 MET 116 HB3 -0.28 0.12 0.01 -0.04 2.03 1.84 3ix8B1 MET 116 HG2 -0.26 -0.01 -0.09 -0.04 2.63 2.23 3ix8B1 MET 116 HG3 -0.24 -0.01 -0.06 -0.04 2.56 2.22 3ix8B1 MET 116 HE3 -1.03 0.03 -0.00 -0.04 2.10 1.05 3ix8B1 PRO 117 HA -0.08 0.07 0.58 -0.51 4.44 4.50 3ix8B1 PRO 117 HB2 0.06 -0.01 0.02 -0.04 2.28 2.32 3ix8B1 PRO 117 HB3 0.02 0.09 0.17 -0.04 2.02 2.26 3ix8B1 PRO 117 HG2 0.08 0.06 -0.30 -0.04 2.03 1.82 3ix8B1 PRO 117 HG3 0.17 -0.07 -0.10 -0.04 2.03 1.98 3ix8B1 PRO 117 HD2 -0.09 0.11 -0.31 -0.04 3.68 3.35 3ix8B1 PRO 117 HD3 -0.03 0.19 0.01 -0.04 3.65 3.79 3ix8B1 LEU 118 H -0.24 0.64 0.15 -0.55 8.37 8.38 3ix8B1 LEU 118 HA -0.08 0.14 0.75 -0.75 4.35 4.40 3ix8B1 LEU 118 HB2 -0.19 -0.13 -0.11 -0.04 1.64 1.17 3ix8B1 LEU 118 HB3 -0.07 -0.03 -0.13 -0.04 1.64 1.37 3ix8B1 LEU 118 HG -0.14 0.01 -0.40 -0.04 1.64 1.07 3ix8B1 LEU 118 HD13 -0.32 -0.01 -0.24 -0.04 0.93 0.33 3ix8B1 LEU 118 HD23 0.01 0.05 -0.17 -0.04 0.89 0.74 3ix8B1 HIS 119 H 0.03 0.23 -0.01 -0.55 8.41 8.11 3ix8B1 HIS 119 HA 0.00 0.33 0.84 -0.75 4.63 5.05 3ix8B1 HIS 119 HB2 0.01 -0.06 0.10 -0.04 3.26 3.28 3ix8B1 HIS 119 HB3 0.00 0.02 0.03 -0.04 3.20 3.22 3ix8B1 HIS 119 HD2 -0.01 -0.06 -0.18 -0.04 6.97 6.68 3ix8B1 HIS 119 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 3ix8B1 GLY 120 H 0.05 0.63 0.06 -0.55 8.43 8.63 3ix8B1 GLY 120 HA2 0.06 0.11 0.45 -0.51 4.01 4.12 3ix8B1 GLY 120 HA3 0.06 -0.06 0.29 -0.51 4.01 3.78 3ix8B1 ALA 121 H 0.04 0.16 0.15 -0.55 8.40 8.21 3ix8B1 ALA 121 HA 0.02 0.16 0.43 -0.75 4.34 4.21 3ix8B1 ALA 121 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3ix8B1 ARG 122 H 0.03 0.00 -0.23 -0.55 8.46 7.71 3ix8B1 ARG 122 HA -0.00 0.27 0.84 -0.75 4.34 4.70 3ix8B1 ARG 122 HB2 0.00 -0.04 0.06 -0.04 1.90 1.89 3ix8B1 ARG 122 HB3 -0.03 0.04 0.19 -0.04 1.80 1.96 3ix8B1 ARG 122 HG2 -0.00 0.06 -0.02 -0.04 1.67 1.67 3ix8B1 ARG 122 HG3 0.01 -0.08 -0.19 -0.04 1.67 1.37 3ix8B1 ARG 122 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3ix8B1 ARG 122 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 3ix8B1 GLY 123 H 0.01 0.41 -0.48 -0.55 8.43 7.82 3ix8B1 GLY 123 HA2 0.01 0.12 0.22 -0.51 4.01 3.86 3ix8B1 GLY 123 HA3 -0.02 0.06 0.45 -0.51 4.01 3.99 3ix8B1 GLU 124 H 0.01 -0.13 -0.27 -0.55 8.60 7.66 3ix8B1 GLU 124 HA -0.05 0.19 0.51 -0.75 4.29 4.19 3ix8B1 GLU 124 HB2 0.07 -0.18 0.01 -0.04 2.09 1.94 3ix8B1 GLU 124 HB3 0.14 0.14 -0.02 -0.04 1.99 2.21 3ix8B1 GLU 124 HG2 0.30 0.06 -0.04 -0.04 2.34 2.62 3ix8B1 GLU 124 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.24 3ix8B1 LEU 125 H -0.02 0.51 0.27 -0.55 8.37 8.58 3ix8B1 LEU 125 HA -0.11 0.33 0.98 -0.75 4.35 4.80 3ix8B1 LEU 125 HB2 0.03 0.05 -0.02 -0.04 1.64 1.66 3ix8B1 LEU 125 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.63 3ix8B1 LEU 125 HG -0.01 -0.03 -0.29 -0.04 1.64 1.27 3ix8B1 LEU 125 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 3ix8B1 LEU 125 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 3ix8B1 GLY 126 H -0.23 0.62 0.37 -0.55 8.43 8.65 3ix8B1 GLY 126 HA2 -0.09 0.04 0.68 -0.51 4.01 4.13 3ix8B1 GLY 126 HA3 -0.19 0.08 0.36 -0.51 4.01 3.74 3ix8B1 ALA 127 H -0.23 0.53 0.34 -0.55 8.40 8.50 3ix8B1 ALA 127 HA -0.10 0.24 0.65 -0.75 4.34 4.38 3ix8B1 ALA 127 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 3ix8B1 LEU 128 H -0.07 0.75 0.21 -0.55 8.37 8.71 3ix8B1 LEU 128 HA 0.01 0.30 1.05 -0.75 4.35 4.95 3ix8B1 LEU 128 HB2 0.10 -0.00 0.07 -0.04 1.64 1.77 3ix8B1 LEU 128 HB3 -0.03 -0.00 0.21 -0.04 1.64 1.78 3ix8B1 LEU 128 HG -0.03 -0.00 -0.27 -0.04 1.64 1.29 3ix8B1 LEU 128 HD13 0.20 0.04 -0.08 -0.04 0.93 1.04 3ix8B1 LEU 128 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3ix8B1 SER 129 H 0.04 0.71 0.27 -0.55 8.46 8.94 3ix8B1 SER 129 HA 0.15 0.26 1.04 -0.75 4.49 5.19 3ix8B1 SER 129 HB2 0.23 -0.05 0.08 -0.04 3.95 4.18 3ix8B1 SER 129 HB3 0.80 0.02 -0.08 -0.04 3.93 4.63 3ix8B1 LEU 130 H -0.11 0.64 0.34 -0.55 8.37 8.70 3ix8B1 LEU 130 HA 0.06 0.24 1.05 -0.75 4.35 4.95 3ix8B1 LEU 130 HB2 -0.71 -0.05 0.06 -0.04 1.64 0.90 3ix8B1 LEU 130 HB3 -0.64 0.05 -0.01 -0.04 1.64 1.01 3ix8B1 LEU 130 HG -0.19 0.06 -0.46 -0.04 1.64 1.02 3ix8B1 LEU 130 HD13 -0.34 0.00 -0.21 -0.04 0.93 0.35 3ix8B1 LEU 130 HD23 -0.67 0.00 -0.12 -0.04 0.89 0.06 3ix8B1 SER 131 H 0.23 0.64 0.33 -0.55 8.46 9.12 3ix8B1 SER 131 HA -0.09 0.25 1.08 -0.75 4.49 4.97 3ix8B1 SER 131 HB2 0.25 0.14 0.19 -0.04 3.95 4.49 3ix8B1 SER 131 HB3 0.40 -0.05 0.02 -0.04 3.93 4.27 3ix8B1 VAL 132 H 0.16 0.66 0.27 -0.55 8.24 8.78 3ix8B1 VAL 132 HA 0.05 0.16 0.98 -0.75 4.13 4.56 3ix8B1 VAL 132 HB 0.16 -0.13 -0.07 -0.04 2.12 2.04 3ix8B1 VAL 132 HG13 -0.20 0.07 -0.11 -0.04 0.97 0.68 3ix8B1 VAL 132 HG23 0.25 0.02 -0.23 -0.04 0.95 0.95 3ix8B1 GLU 133 H -0.04 0.24 0.15 -0.55 8.60 8.40 3ix8B1 GLU 133 HA 0.07 0.11 0.90 -0.75 4.29 4.63 3ix8B1 GLU 133 HB2 -0.05 0.04 0.15 -0.04 2.09 2.19 3ix8B1 GLU 133 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 3ix8B1 GLU 133 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 3ix8B1 GLU 133 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 3ix8B1 ALA 134 H 0.20 0.33 0.17 -0.55 8.40 8.55 3ix8B1 ALA 134 HA -0.01 0.15 0.49 -0.75 4.34 4.21 3ix8B1 ALA 134 HB3 -0.07 0.00 -0.09 -0.04 1.41 1.21 3ix8B1 GLU 135 H -0.01 0.13 0.15 -0.55 8.60 8.32 3ix8B1 GLU 135 HA 0.06 0.18 0.62 -0.75 4.29 4.39 3ix8B1 GLU 135 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 3ix8B1 GLU 135 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3ix8B1 GLU 135 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3ix8B1 GLU 135 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 3ix8B1 ASN 136 H -0.06 0.08 0.06 -0.55 8.53 8.06 3ix8B1 ASN 136 HA 0.08 0.26 0.33 -0.75 4.76 4.68 3ix8B1 ASN 136 HB2 0.00 -0.02 0.21 -0.04 2.88 3.03 3ix8B1 ASN 136 HB3 0.01 0.22 -0.02 -0.04 2.79 2.96 3ix8B1 ASN 136 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 3ix8B1 ASN 136 HD22 -0.01 0.12 0.01 -0.04 7.74 7.82 3ix8B1 ARG 137 H -0.13 0.25 0.14 -0.55 8.46 8.17 3ix8B1 ARG 137 HA -1.00 0.12 0.40 -0.75 4.34 3.11 3ix8B1 ARG 137 HB2 0.09 0.10 0.13 -0.04 1.90 2.17 3ix8B1 ARG 137 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 3ix8B1 ARG 137 HG2 -0.02 -0.03 -0.13 -0.04 1.67 1.44 3ix8B1 ARG 137 HG3 0.00 0.00 0.07 -0.04 1.67 1.71 3ix8B1 ARG 137 HD2 0.11 -0.02 0.03 -0.04 3.22 3.29 3ix8B1 ARG 137 HD3 0.16 0.02 0.01 -0.04 3.22 3.36 3ix8B1 ALA 138 H -0.10 0.11 -0.09 -0.55 8.40 7.77 3ix8B1 ALA 138 HA -0.07 0.12 0.45 -0.75 4.34 4.09 3ix8B1 ALA 138 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3ix8B1 GLU 139 H -0.11 0.05 -0.29 -0.55 8.60 7.71 3ix8B1 GLU 139 HA -0.04 0.11 0.44 -0.75 4.29 4.05 3ix8B1 GLU 139 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 3ix8B1 GLU 139 HB3 -0.09 -0.03 0.17 -0.04 1.99 1.99 3ix8B1 GLU 139 HG2 -0.05 0.09 -0.14 -0.04 2.34 2.20 3ix8B1 GLU 139 HG3 -0.03 0.06 0.05 -0.04 2.34 2.39 3ix8B1 ALA 140 H -0.24 0.38 -0.10 -0.55 8.40 7.90 3ix8B1 ALA 140 HA -0.00 0.09 0.41 -0.75 4.34 4.09 3ix8B1 ALA 140 HB3 -0.21 0.02 0.03 -0.04 1.41 1.21 3ix8B1 ASN 141 H -0.09 0.67 -0.10 -0.55 8.53 8.47 3ix8B1 ASN 141 HA -0.02 0.01 0.37 -0.75 4.76 4.37 3ix8B1 ASN 141 HB2 -0.08 0.06 0.17 -0.04 2.88 2.99 3ix8B1 ASN 141 HB3 -0.12 -0.01 -0.02 -0.04 2.79 2.60 3ix8B1 ASN 141 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 3ix8B1 ASN 141 HD22 -0.06 -0.04 -0.08 -0.04 7.74 7.52 3ix8B1 ARG 142 H -0.03 0.48 -0.16 -0.55 8.46 8.19 3ix8B1 ARG 142 HA -0.03 0.02 0.53 -0.75 4.34 4.10 3ix8B1 ARG 142 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.96 3ix8B1 ARG 142 HB3 0.00 0.11 0.18 -0.04 1.80 2.06 3ix8B1 ARG 142 HG2 0.02 0.04 -0.19 -0.04 1.67 1.49 3ix8B1 ARG 142 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.63 3ix8B1 ARG 142 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 3ix8B1 ARG 142 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 3ix8B1 PHE 143 H 0.12 0.49 -0.13 -0.55 8.34 8.27 3ix8B1 PHE 143 HA -0.06 0.03 0.46 -0.75 4.62 4.30 3ix8B1 PHE 143 HB2 -0.09 -0.03 0.11 -0.04 3.15 3.10 3ix8B1 PHE 143 HB3 -0.10 0.07 0.19 -0.04 3.06 3.18 3ix8B1 PHE 143 HD2 -0.19 -0.05 -0.05 -0.04 7.28 6.95 3ix8B1 PHE 143 HE2 -1.02 0.03 -0.09 -0.04 7.38 6.25 3ix8B1 PHE 143 HZ -0.67 0.03 -0.31 -0.04 7.32 6.33 3ix8B1 MET 144 H 0.06 0.58 -0.08 -0.55 8.47 8.48 3ix8B1 MET 144 HA -0.28 0.04 0.30 -0.75 4.52 3.82 3ix8B1 MET 144 HB2 0.16 0.03 0.09 -0.04 2.15 2.39 3ix8B1 MET 144 HB3 0.33 -0.05 -0.06 -0.04 2.03 2.21 3ix8B1 MET 144 HG2 0.31 -0.00 -0.10 -0.04 2.63 2.80 3ix8B1 MET 144 HG3 0.23 0.24 -0.02 -0.04 2.56 2.96 3ix8B1 MET 144 HE3 0.19 -0.03 -0.17 -0.04 2.10 2.05 3ix8B1 GLU 145 H -0.04 0.56 -0.15 -0.55 8.60 8.43 3ix8B1 GLU 145 HA 0.05 -0.02 0.46 -0.75 4.29 4.04 3ix8B1 GLU 145 HB2 -0.04 0.13 0.16 -0.04 2.09 2.29 3ix8B1 GLU 145 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 3ix8B1 GLU 145 HG2 -0.12 0.19 0.11 -0.04 2.34 2.48 3ix8B1 GLU 145 HG3 -0.09 -0.06 0.03 -0.04 2.34 2.17 3ix8B1 SER 146 H -0.12 0.40 -0.36 -0.55 8.46 7.84 3ix8B1 SER 146 HA -0.04 -0.01 0.38 -0.75 4.49 4.07 3ix8B1 SER 146 HB2 -0.04 -0.10 0.13 -0.04 3.95 3.90 3ix8B1 SER 146 HB3 -0.05 0.10 0.17 -0.04 3.93 4.10 3ix8B1 VAL 147 H -0.23 0.37 -0.28 -0.55 8.24 7.54 3ix8B1 VAL 147 HA -0.05 0.16 0.96 -0.75 4.13 4.44 3ix8B1 VAL 147 HB -0.03 -0.13 0.15 -0.04 2.12 2.08 3ix8B1 VAL 147 HG13 -0.27 0.07 -0.04 -0.04 0.97 0.69 3ix8B1 VAL 147 HG23 -0.49 0.05 -0.09 -0.04 0.95 0.38 3ix8B1 LEU 148 H 0.02 0.36 -0.17 -0.55 8.37 8.03 3ix8B1 LEU 148 HA 0.14 -0.03 0.26 -0.75 4.35 3.97 3ix8B1 LEU 148 HB2 0.18 0.14 0.12 -0.04 1.64 2.04 3ix8B1 LEU 148 HB3 0.17 0.09 0.15 -0.04 1.64 2.01 3ix8B1 LEU 148 HG 0.56 -0.04 -0.19 -0.04 1.64 1.93 3ix8B1 LEU 148 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.96 3ix8B1 LEU 148 HD23 0.42 -0.01 -0.02 -0.04 0.89 1.23 3ix8B1 PRO 149 HA 0.15 0.05 0.49 -0.51 4.44 4.62 3ix8B1 PRO 149 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 3ix8B1 PRO 149 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 3ix8B1 PRO 149 HG2 0.02 0.08 0.03 -0.04 2.03 2.12 3ix8B1 PRO 149 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 3ix8B1 PRO 149 HD2 0.05 0.13 -0.22 -0.04 3.68 3.60 3ix8B1 PRO 149 HD3 0.08 0.20 0.10 -0.04 3.65 3.99 3ix8B1 THR 150 H 0.08 0.26 -0.22 -0.55 8.28 7.85 3ix8B1 THR 150 HA 0.10 0.01 0.44 -0.75 4.39 4.19 3ix8B1 THR 150 HB 0.08 0.18 0.18 -0.04 4.32 4.72 3ix8B1 THR 150 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 3ix8B1 LEU 151 H 0.12 0.60 -0.00 -0.55 8.37 8.55 3ix8B1 LEU 151 HA 0.07 -0.03 0.39 -0.75 4.35 4.02 3ix8B1 LEU 151 HB2 0.09 0.03 0.02 -0.04 1.64 1.74 3ix8B1 LEU 151 HB3 0.07 0.14 0.06 -0.04 1.64 1.88 3ix8B1 LEU 151 HG -0.13 -0.00 -0.26 -0.04 1.64 1.21 3ix8B1 LEU 151 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.66 3ix8B1 LEU 151 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.51 3ix8B1 TRP 152 H 0.31 0.51 -0.34 -0.55 7.97 7.91 3ix8B1 TRP 152 HA 0.01 0.01 0.35 -0.75 4.62 4.24 3ix8B1 TRP 152 HB2 0.02 0.16 0.14 -0.04 3.23 3.52 3ix8B1 TRP 152 HB3 0.02 0.03 0.08 -0.04 3.23 3.33 3ix8B1 TRP 152 HD1 0.00 -0.04 0.02 -0.04 7.22 7.16 3ix8B1 TRP 152 HE1 0.02 0.02 0.03 -0.04 10.20 10.22 3ix8B1 TRP 152 HE3 0.04 0.03 -0.07 -0.04 7.59 7.54 3ix8B1 TRP 152 HZ2 0.03 0.01 0.01 -0.04 7.44 7.45 3ix8B1 TRP 152 HZ3 0.07 -0.03 -0.01 -0.04 7.13 7.13 3ix8B1 TRP 152 HH2 0.06 -0.03 0.04 -0.04 7.19 7.22 3ix8B1 MET 153 H 0.24 0.46 -0.08 -0.55 8.47 8.54 3ix8B1 MET 153 HA 0.14 0.03 0.66 -0.75 4.52 4.59 3ix8B1 MET 153 HB2 0.18 0.15 0.21 -0.04 2.15 2.65 3ix8B1 MET 153 HB3 0.28 -0.09 0.05 -0.04 2.03 2.23 3ix8B1 MET 153 HG2 0.09 -0.05 0.06 -0.04 2.63 2.69 3ix8B1 MET 153 HG3 0.12 0.26 0.13 -0.04 2.56 3.04 3ix8B1 MET 153 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.13 3ix8B1 LEU 154 H 0.17 0.70 0.00 -0.55 8.37 8.69 3ix8B1 LEU 154 HA 0.23 -0.07 0.32 -0.75 4.35 4.07 3ix8B1 LEU 154 HB2 0.10 0.08 0.05 -0.04 1.64 1.83 3ix8B1 LEU 154 HB3 0.07 0.12 0.13 -0.04 1.64 1.91 3ix8B1 LEU 154 HG 0.05 -0.07 -0.03 -0.04 1.64 1.55 3ix8B1 LEU 154 HD13 0.04 0.00 -0.13 -0.04 0.93 0.79 3ix8B1 LEU 154 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 3ix8B1 LYS 155 H 0.08 0.70 -0.20 -0.55 8.42 8.45 3ix8B1 LYS 155 HA 0.12 -0.03 0.35 -0.75 4.32 4.00 3ix8B1 LYS 155 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 3ix8B1 LYS 155 HB3 -0.05 0.00 0.07 -0.04 1.79 1.78 3ix8B1 LYS 155 HG2 -0.22 -0.06 0.04 -0.04 1.46 1.18 3ix8B1 LYS 155 HG3 0.04 0.23 0.11 -0.04 1.46 1.80 3ix8B1 LYS 155 HD2 0.03 -0.11 -0.28 -0.04 1.69 1.29 3ix8B1 LYS 155 HD3 -0.09 0.12 -0.09 -0.04 1.68 1.58 3ix8B1 LYS 155 HE2 -0.27 -0.01 0.06 -0.04 2.99 2.72 3ix8B1 LYS 155 HE3 0.21 0.14 0.11 -0.04 2.99 3.41 3ix8B1 ASP 156 H 0.08 0.42 -0.22 -0.55 8.40 8.14 3ix8B1 ASP 156 HA 0.05 0.04 0.50 -0.75 4.63 4.46 3ix8B1 ASP 156 HB2 -0.06 0.16 0.21 -0.04 2.71 2.97 3ix8B1 ASP 156 HB3 -0.14 -0.07 0.03 -0.04 2.70 2.47 3ix8B1 TYR 157 H 0.05 0.54 -0.02 -0.55 8.29 8.31 3ix8B1 TYR 157 HA -0.21 0.00 0.55 -0.75 4.56 4.15 3ix8B1 TYR 157 HB2 0.06 0.14 0.12 -0.04 3.06 3.33 3ix8B1 TYR 157 HB3 0.22 -0.07 -0.01 -0.04 2.98 3.07 3ix8B1 TYR 157 HD2 -0.98 0.03 -0.10 -0.04 7.15 6.05 3ix8B1 TYR 157 HE2 -0.26 -0.00 -0.02 -0.04 6.85 6.53 3ix8B1 ALA 158 H 0.27 0.77 -0.12 -0.55 8.40 8.76 3ix8B1 ALA 158 HA 0.33 -0.03 0.38 -0.75 4.34 4.27 3ix8B1 ALA 158 HB3 0.26 0.03 0.04 -0.04 1.41 1.70 3ix8B1 LEU 159 H 0.31 0.54 -0.24 -0.55 8.37 8.44 3ix8B1 LEU 159 HA 0.53 -0.00 0.32 -0.75 4.35 4.44 3ix8B1 LEU 159 HB2 0.18 0.06 0.04 -0.04 1.64 1.87 3ix8B1 LEU 159 HB3 0.15 0.14 0.17 -0.04 1.64 2.05 3ix8B1 LEU 159 HG 0.12 -0.04 -0.30 -0.04 1.64 1.37 3ix8B1 LEU 159 HD13 0.10 -0.04 -0.16 -0.04 0.93 0.79 3ix8B1 LEU 159 HD23 0.06 0.00 -0.27 -0.04 0.89 0.64 3ix8B1 GLN 160 H 0.20 0.58 -0.13 -0.55 8.47 8.57 3ix8B1 GLN 160 HA 0.13 -0.03 0.32 -0.75 4.36 4.02 3ix8B1 GLN 160 HB2 0.03 0.07 0.14 -0.04 2.15 2.34 3ix8B1 GLN 160 HB3 0.21 0.04 0.15 -0.04 2.02 2.38 3ix8B1 GLN 160 HG2 0.10 -0.01 -0.00 -0.04 2.40 2.44 3ix8B1 GLN 160 HG3 0.22 0.00 -0.10 -0.04 2.39 2.47 3ix8B1 GLN 160 HE21 0.06 -0.03 0.02 -0.04 6.97 6.97 3ix8B1 GLN 160 HE22 0.10 0.02 0.00 -0.04 7.69 7.77 3ix8B1 SER 161 H 0.48 0.54 -0.12 -0.55 8.46 8.81 3ix8B1 SER 161 HA 0.19 0.04 0.38 -0.75 4.49 4.35 3ix8B1 SER 161 HB2 0.52 0.02 0.08 -0.04 3.95 4.53 3ix8B1 SER 161 HB3 0.64 0.04 0.08 -0.04 3.93 4.64 3ix8B1 GLY 162 H 0.26 0.75 -0.06 -0.55 8.43 8.83 3ix8B1 GLY 162 HA2 -1.26 -0.04 0.33 -0.51 4.01 2.54 3ix8B1 GLY 162 HA3 -0.46 0.13 0.24 -0.51 4.01 3.41 3ix8B1 ALA 163 H 0.05 0.62 -0.30 -0.55 8.40 8.23 3ix8B1 ALA 163 HA -0.13 -0.00 0.37 -0.75 4.34 3.82 3ix8B1 ALA 163 HB3 0.11 0.02 0.06 -0.04 1.41 1.56 3ix8B1 GLY 164 H -0.08 0.37 -0.30 -0.55 8.43 7.87 3ix8B1 GLY 164 HA2 -0.06 -0.00 0.46 -0.51 4.01 3.89 3ix8B1 GLY 164 HA3 -0.08 0.08 0.30 -0.51 4.01 3.80 3ix8B1 LEU 165 H -0.40 0.45 -0.07 -0.55 8.37 7.80 3ix8B1 LEU 165 HA -0.31 0.01 0.34 -0.75 4.35 3.64 3ix8B1 LEU 165 HB2 -0.68 0.03 0.02 -0.04 1.64 0.96 3ix8B1 LEU 165 HB3 -0.95 0.07 0.11 -0.04 1.64 0.82 3ix8B1 LEU 165 HG -0.38 0.04 -0.32 -0.04 1.64 0.95 3ix8B1 LEU 165 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.58 3ix8B1 LEU 165 HD23 -0.73 -0.03 -0.09 -0.04 0.89 0.01 3ix8B1 ALA 166 H -0.85 0.66 -0.19 -0.55 8.40 7.47 3ix8B1 ALA 166 HA -1.29 -0.01 0.41 -0.75 4.34 2.69 3ix8B1 ALA 166 HB3 -1.90 -0.03 0.00 -0.04 1.41 -0.55 3ix8B1 PHE 167 H -0.42 0.49 -0.25 -0.55 8.34 7.62 3ix8B1 PHE 167 HA -0.12 0.18 0.67 -0.75 4.62 4.60 3ix8B1 PHE 167 HB2 -0.10 0.07 0.06 -0.04 3.15 3.14 3ix8B1 PHE 167 HB3 -0.08 -0.05 0.03 -0.04 3.06 2.92 3ix8B1 PHE 167 HD2 -0.09 0.05 -0.09 -0.04 7.28 7.11 3ix8B1 PHE 167 HE2 -0.05 0.01 -0.17 -0.04 7.38 7.13 3ix8B1 PHE 167 HZ -0.04 -0.02 -0.47 -0.04 7.32 6.76