============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 -29.973 42.145 40.361 -99.200 -91.000 HIS 24 0.900 -20.181 55.288 23.794 -99.200 -91.000 TYR 27 0.840 -16.847 52.241 29.139 -99.200 -91.000 PHE 28 1.000 -12.242 51.967 27.391 -99.200 -91.000 TYR 39 0.840 -35.459 67.448 34.021 -99.200 -91.000 HIS 41 0.900 -30.963 57.518 31.633 -99.200 -91.000 PHE 49 1.000 -32.502 48.713 23.188 -99.200 -91.000 TYR 52 0.840 -30.886 52.330 24.596 -99.200 -91.000 TYR 56 0.840 -26.412 59.871 33.246 -99.200 -91.000 HIS 67 0.900 -39.219 38.203 34.975 -99.200 -91.000 TYR 77 0.840 -37.341 41.220 22.650 -99.200 -91.000 TYR 80 0.840 -36.500 39.714 29.063 -99.200 -91.000 TYR 81 0.840 -29.154 36.718 26.945 -99.200 -91.000 TYR 83 0.840 -26.538 41.479 29.953 -99.200 -91.000 PHE 92 1.000 -23.545 60.174 39.253 -99.200 -91.000 TYR 101 0.840 -37.926 69.821 41.157 -99.200 -91.000 HIS 104 0.900 -41.183 57.757 34.358 -99.200 -91.000 TYR 106 0.840 -43.435 55.470 38.749 -99.200 -91.000 TYR 118 0.840 -17.633 41.377 28.815 -99.200 -91.000 TYR 122 0.840 -21.073 38.208 40.210 -99.200 -91.000 TRP 124 1.040 -24.707 36.236 30.767 -99.200 -91.000 TRP6 124 1.020 -22.588 37.198 30.520 -99.200 -91.000 TYR 125 0.840 -29.902 35.487 37.242 -99.200 -91.000 PHE 129 1.000 -40.373 30.449 24.631 -99.200 -91.000 HIS 137 0.900 -25.637 31.365 31.779 -99.200 -91.000 TYR 142 0.840 -17.283 41.362 39.121 -99.200 -91.000 TYR 146 0.840 -11.399 49.379 40.136 -99.200 -91.000 TYR 147 0.840 -15.827 47.271 38.868 -99.200 -91.000 TYR 159 0.840 -27.448 66.795 45.571 -99.200 -91.000 PHE 164 1.000 -33.047 69.269 38.310 -99.200 -91.000 HIS 168 0.900 -36.735 71.941 37.137 -99.200 -91.000 TRP 171 1.040 -30.310 74.306 37.273 -99.200 -91.000 TRP6 171 1.020 -28.761 72.724 38.128 -99.200 -91.000 TRP 176 1.040 -30.957 69.499 42.730 -99.200 -91.000 TRP6 176 1.020 -33.122 69.499 43.701 -99.200 -91.000 HIS 178 0.900 -26.492 75.541 49.140 -99.200 -91.000 HIS 179 0.900 -24.101 70.618 45.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ltsA1 ARG 4 HA -0.13 -0.03 0.25 -0.75 4.34 3.68 1ltsA1 ARG 4 HB2 -0.16 -0.10 -0.03 -0.04 1.90 1.57 1ltsA1 ARG 4 HB3 -0.39 0.00 0.01 -0.04 1.80 1.38 1ltsA1 ARG 4 HG2 -0.22 0.04 -0.05 -0.04 1.67 1.41 1ltsA1 ARG 4 HG3 -0.20 -0.02 0.01 -0.04 1.67 1.42 1ltsA1 ARG 4 HD2 -0.32 -0.05 -0.12 -0.04 3.22 2.68 1ltsA1 ARG 4 HD3 -0.54 -0.03 -0.18 -0.04 3.22 2.43 1ltsA1 LEU 5 H -0.22 0.58 0.25 -0.55 8.37 8.44 1ltsA1 LEU 5 HA 0.03 0.26 0.83 -0.75 4.35 4.71 1ltsA1 LEU 5 HB2 -0.05 -0.04 -0.09 -0.04 1.64 1.42 1ltsA1 LEU 5 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 1ltsA1 LEU 5 HG -0.03 -0.00 -0.38 -0.04 1.64 1.19 1ltsA1 LEU 5 HD13 0.00 -0.00 -0.21 -0.04 0.93 0.67 1ltsA1 LEU 5 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1ltsA1 TYR 6 H 0.19 0.43 0.35 -0.55 8.29 8.72 1ltsA1 TYR 6 HA 0.13 0.47 1.07 -0.75 4.56 5.47 1ltsA1 TYR 6 HB2 0.08 -0.04 -0.08 -0.04 3.06 2.98 1ltsA1 TYR 6 HB3 0.12 -0.05 -0.11 -0.04 2.98 2.91 1ltsA1 TYR 6 HD2 0.11 0.08 -0.32 -0.04 7.15 6.98 1ltsA1 TYR 6 HE2 0.11 0.14 -0.21 -0.04 6.85 6.84 1ltsA1 ARG 7 H 0.26 0.53 0.29 -0.55 8.46 8.99 1ltsA1 ARG 7 HA 0.17 0.09 0.82 -0.75 4.34 4.67 1ltsA1 ARG 7 HB2 0.14 0.07 0.01 -0.04 1.90 2.07 1ltsA1 ARG 7 HB3 0.20 -0.07 0.06 -0.04 1.80 1.95 1ltsA1 ARG 7 HG2 0.17 0.02 -0.37 -0.04 1.67 1.45 1ltsA1 ARG 7 HG3 0.12 0.03 0.13 -0.04 1.67 1.91 1ltsA1 ARG 7 HD2 0.12 0.25 -0.04 -0.04 3.22 3.51 1ltsA1 ARG 7 HD3 0.11 -0.12 -0.10 -0.04 3.22 3.07 1ltsA1 ALA 8 H 0.13 0.14 0.16 -0.55 8.40 8.28 1ltsA1 ALA 8 HA 0.23 0.24 1.00 -0.75 4.34 5.06 1ltsA1 ALA 8 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 1ltsA1 ASP 9 H 0.21 0.67 0.40 -0.55 8.40 9.13 1ltsA1 ASP 9 HA -0.05 0.07 0.76 -0.75 4.63 4.65 1ltsA1 ASP 9 HB2 0.23 0.04 -0.54 -0.04 2.71 2.40 1ltsA1 ASP 9 HB3 0.37 0.04 -0.01 -0.04 2.70 3.06 1ltsA1 SER 10 H -0.21 0.23 0.20 -0.55 8.46 8.13 1ltsA1 SER 10 HA 0.07 0.08 0.77 -0.75 4.49 4.65 1ltsA1 SER 10 HB2 0.12 0.01 0.16 -0.04 3.95 4.20 1ltsA1 SER 10 HB3 -0.48 0.03 0.15 -0.04 3.93 3.59 1ltsA1 ARG 11 H 0.12 0.02 -0.11 -0.55 8.46 7.94 1ltsA1 ARG 11 HA 0.08 0.10 0.60 -0.75 4.34 4.37 1ltsA1 ARG 11 HB2 0.09 -0.02 0.07 -0.04 1.90 1.99 1ltsA1 ARG 11 HB3 0.04 0.02 -0.01 -0.04 1.80 1.80 1ltsA1 ARG 11 HG2 0.16 0.03 0.02 -0.04 1.67 1.84 1ltsA1 ARG 11 HG3 0.25 -0.10 0.04 -0.04 1.67 1.82 1ltsA1 ARG 11 HD2 0.10 0.04 -0.01 -0.04 3.22 3.31 1ltsA1 ARG 11 HD3 0.23 0.02 -0.01 -0.04 3.22 3.42 1ltsA1 PRO 12 HA -0.51 0.20 0.49 -0.51 4.44 4.12 1ltsA1 PRO 12 HB2 -0.18 -0.08 0.02 -0.04 2.28 1.99 1ltsA1 PRO 12 HB3 0.00 0.13 0.07 -0.04 2.02 2.18 1ltsA1 PRO 12 HG2 -0.06 -0.22 0.08 -0.04 2.03 1.79 1ltsA1 PRO 12 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1ltsA1 PRO 12 HD2 0.02 0.05 0.28 -0.04 3.68 3.99 1ltsA1 PRO 12 HD3 0.07 0.41 0.30 -0.04 3.65 4.38 1ltsA1 PRO 13 HA -0.53 0.10 0.20 -0.51 4.44 3.70 1ltsA1 PRO 13 HB2 -0.56 -0.01 0.09 -0.04 2.28 1.76 1ltsA1 PRO 13 HB3 -1.57 0.07 0.03 -0.04 2.02 0.51 1ltsA1 PRO 13 HG2 -1.33 0.06 0.01 -0.04 2.03 0.74 1ltsA1 PRO 13 HG3 -1.78 0.09 -0.00 -0.04 2.03 0.30 1ltsA1 PRO 13 HD2 -0.76 0.10 0.15 -0.04 3.68 3.13 1ltsA1 PRO 13 HD3 -1.68 0.21 0.18 -0.04 3.65 2.32 1ltsA1 ASP 14 H -0.23 0.14 -0.18 -0.55 8.40 7.58 1ltsA1 ASP 14 HA -0.12 0.06 0.42 -0.75 4.63 4.24 1ltsA1 ASP 14 HB2 -0.07 0.05 0.01 -0.04 2.71 2.66 1ltsA1 ASP 14 HB3 -0.07 0.02 0.07 -0.04 2.70 2.67 1ltsA1 GLU 15 H -0.12 0.29 -0.22 -0.55 8.60 8.01 1ltsA1 GLU 15 HA -0.06 0.05 0.47 -0.75 4.29 3.99 1ltsA1 GLU 15 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 1ltsA1 GLU 15 HB3 -0.05 0.12 0.08 -0.04 1.99 2.10 1ltsA1 GLU 15 HG2 -0.03 0.04 -0.15 -0.04 2.34 2.17 1ltsA1 GLU 15 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1ltsA1 ILE 16 H -0.14 0.41 -0.28 -0.55 8.25 7.69 1ltsA1 ILE 16 HA -0.09 0.17 0.32 -0.75 4.18 3.83 1ltsA1 ILE 16 HB -0.18 0.07 -0.02 -0.04 1.89 1.73 1ltsA1 ILE 16 HG12 -0.18 0.10 -0.42 -0.04 1.49 0.94 1ltsA1 ILE 16 HG13 -0.56 -0.02 -0.21 -0.04 1.21 0.38 1ltsA1 ILE 16 HG23 -0.09 -0.02 -0.27 -0.04 0.93 0.50 1ltsA1 ILE 16 HD13 -0.10 -0.00 -0.17 -0.04 0.88 0.56 1ltsA1 LYS 17 H -0.17 0.50 -0.11 -0.55 8.42 8.09 1ltsA1 LYS 17 HA -0.96 -0.01 0.41 -0.75 4.32 3.01 1ltsA1 LYS 17 HB2 -0.29 0.04 0.09 -0.04 1.87 1.68 1ltsA1 LYS 17 HB3 -0.24 0.03 0.10 -0.04 1.79 1.63 1ltsA1 LYS 17 HG2 -0.70 -0.01 0.03 -0.04 1.46 0.74 1ltsA1 LYS 17 HG3 -1.13 -0.04 -0.00 -0.04 1.46 0.25 1ltsA1 LYS 17 HD2 -0.11 -0.03 -0.03 -0.04 1.69 1.48 1ltsA1 LYS 17 HD3 -0.17 0.03 -0.11 -0.04 1.68 1.39 1ltsA1 LYS 17 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1ltsA1 LYS 17 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1ltsA1 ARG 18 H -0.15 0.48 -0.05 -0.55 8.46 8.19 1ltsA1 ARG 18 HA -0.09 -0.01 0.46 -0.75 4.34 3.94 1ltsA1 ARG 18 HB2 -0.08 -0.00 0.19 -0.04 1.90 1.97 1ltsA1 ARG 18 HB3 -0.07 0.14 0.21 -0.04 1.80 2.04 1ltsA1 ARG 18 HG2 -0.04 0.03 -0.05 -0.04 1.67 1.57 1ltsA1 ARG 18 HG3 -0.04 -0.05 0.06 -0.04 1.67 1.59 1ltsA1 ARG 18 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1ltsA1 ARG 18 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.13 1ltsA1 SER 19 H -0.08 0.48 -0.20 -0.55 8.46 8.10 1ltsA1 SER 19 HA -0.05 0.07 0.66 -0.75 4.49 4.42 1ltsA1 SER 19 HB2 -0.05 0.08 0.15 -0.04 3.95 4.09 1ltsA1 SER 19 HB3 -0.04 0.03 0.19 -0.04 3.93 4.07 1ltsA1 GLY 20 H -0.11 0.48 -0.38 -0.55 8.43 7.87 1ltsA1 GLY 20 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.84 1ltsA1 GLY 20 HA3 -0.01 -0.06 0.71 -0.51 4.01 4.14 1ltsA1 GLY 21 H -0.04 0.39 -0.11 -0.55 8.43 8.12 1ltsA1 GLY 21 HA2 0.02 -0.09 0.14 -0.51 4.01 3.58 1ltsA1 GLY 21 HA3 -0.12 0.30 0.81 -0.51 4.01 4.49 1ltsA1 LEU 22 H -0.09 0.46 0.12 -0.55 8.37 8.32 1ltsA1 LEU 22 HA -0.05 0.05 0.67 -0.75 4.35 4.26 1ltsA1 LEU 22 HB2 -0.06 -0.04 0.16 -0.04 1.64 1.66 1ltsA1 LEU 22 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.64 1ltsA1 LEU 22 HG -0.33 -0.06 -0.14 -0.04 1.64 1.08 1ltsA1 LEU 22 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.63 1ltsA1 LEU 22 HD23 -0.22 0.02 -0.06 -0.04 0.89 0.58 1ltsA1 MET 23 H 0.04 0.15 0.06 -0.55 8.47 8.16 1ltsA1 MET 23 HA 0.12 0.16 0.51 -0.75 4.52 4.55 1ltsA1 MET 23 HB2 0.04 -0.10 0.02 -0.04 2.15 2.07 1ltsA1 MET 23 HB3 0.09 0.24 -0.03 -0.04 2.03 2.29 1ltsA1 MET 23 HG2 0.02 0.01 -0.31 -0.04 2.63 2.31 1ltsA1 MET 23 HG3 -0.02 0.09 -0.37 -0.04 2.56 2.21 1ltsA1 MET 23 HE3 0.09 -0.07 -0.74 -0.04 2.10 1.34 1ltsA1 PRO 24 HA -0.07 0.24 0.56 -0.51 4.44 4.66 1ltsA1 PRO 24 HB2 -0.10 -0.01 -0.11 -0.04 2.28 2.02 1ltsA1 PRO 24 HB3 -0.08 -0.04 -0.12 -0.04 2.02 1.74 1ltsA1 PRO 24 HG2 -0.11 0.04 -0.38 -0.04 2.03 1.53 1ltsA1 PRO 24 HG3 -0.02 -0.01 -0.47 -0.04 2.03 1.49 1ltsA1 PRO 24 HD2 0.09 0.09 -0.01 -0.04 3.68 3.81 1ltsA1 PRO 24 HD3 0.09 0.22 -0.05 -0.04 3.65 3.87 1ltsA1 ARG 25 H -0.66 0.61 0.28 -0.55 8.46 8.14 1ltsA1 ARG 25 HA -0.53 0.03 0.37 -0.75 4.34 3.45 1ltsA1 ARG 25 HB2 -1.52 0.03 0.01 -0.04 1.90 0.38 1ltsA1 ARG 25 HB3 -0.44 -0.13 0.19 -0.04 1.80 1.38 1ltsA1 ARG 25 HG2 -0.20 0.03 -0.11 -0.04 1.67 1.35 1ltsA1 ARG 25 HG3 -0.28 0.02 0.04 -0.04 1.67 1.41 1ltsA1 ARG 25 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 1ltsA1 ARG 25 HD3 -0.15 -0.06 0.01 -0.04 3.22 2.97 1ltsA1 GLY 26 H -0.11 0.17 0.10 -0.55 8.43 8.05 1ltsA1 GLY 26 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1ltsA1 GLY 26 HA3 -0.05 0.06 0.22 -0.51 4.01 3.73 1ltsA1 HIS 27 H 0.03 0.45 -0.67 -0.55 8.41 7.68 1ltsA1 HIS 27 HA -0.04 -0.03 0.47 -0.75 4.63 4.27 1ltsA1 HIS 27 HB2 -0.07 -0.04 -0.07 -0.04 3.26 3.05 1ltsA1 HIS 27 HB3 -0.05 0.08 0.00 -0.04 3.20 3.19 1ltsA1 HIS 27 HD2 -0.05 -0.09 -0.01 -0.04 6.97 6.78 1ltsA1 HIS 27 HE1 -0.16 0.20 0.03 -0.04 7.75 7.77 1ltsA1 ASN 28 H -0.17 0.10 0.18 -0.55 8.53 8.10 1ltsA1 ASN 28 HA -0.09 0.06 0.35 -0.75 4.76 4.33 1ltsA1 ASN 28 HB2 -0.07 0.04 0.13 -0.04 2.88 2.93 1ltsA1 ASN 28 HB3 -0.15 -0.08 0.14 -0.04 2.79 2.66 1ltsA1 ASN 28 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1ltsA1 ASN 28 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 1ltsA1 GLU 29 H -0.44 0.22 0.10 -0.55 8.60 7.94 1ltsA1 GLU 29 HA -0.09 0.33 0.73 -0.75 4.29 4.50 1ltsA1 GLU 29 HB2 -0.03 -0.06 0.05 -0.04 2.09 2.01 1ltsA1 GLU 29 HB3 -0.06 0.12 0.06 -0.04 1.99 2.07 1ltsA1 GLU 29 HG2 -0.09 -0.03 -0.19 -0.04 2.34 1.99 1ltsA1 GLU 29 HG3 -0.12 -0.12 -0.00 -0.04 2.34 2.05 1ltsA1 TYR 30 H 0.02 0.49 0.22 -0.55 8.29 8.47 1ltsA1 TYR 30 HA -0.00 0.15 0.10 -0.75 4.56 4.05 1ltsA1 TYR 30 HB2 -0.19 0.10 -0.02 -0.04 3.06 2.91 1ltsA1 TYR 30 HB3 -0.53 -0.10 0.14 -0.04 2.98 2.44 1ltsA1 TYR 30 HD2 -0.78 0.00 -0.11 -0.04 7.15 6.21 1ltsA1 TYR 30 HE2 -0.12 0.06 -0.20 -0.04 6.85 6.55 1ltsA1 PHE 31 H 0.01 0.06 -0.14 -0.55 8.34 7.72 1ltsA1 PHE 31 HA -0.18 0.27 0.61 -0.75 4.62 4.57 1ltsA1 PHE 31 HB2 0.00 -0.03 0.02 -0.04 3.15 3.10 1ltsA1 PHE 31 HB3 -0.03 -0.01 0.13 -0.04 3.06 3.11 1ltsA1 PHE 31 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 1ltsA1 PHE 31 HE2 0.12 0.00 -0.02 -0.04 7.38 7.45 1ltsA1 PHE 31 HZ 0.20 -0.02 -0.02 -0.04 7.32 7.44 1ltsA1 ASP 32 H -0.02 0.33 -0.47 -0.55 8.40 7.69 1ltsA1 ASP 32 HA 0.03 -0.10 0.52 -0.75 4.63 4.34 1ltsA1 ASP 32 HB2 -0.08 -0.05 0.05 -0.04 2.71 2.60 1ltsA1 ASP 32 HB3 -0.25 0.35 0.17 -0.04 2.70 2.93 1ltsA1 ARG 33 H 0.04 0.16 0.28 -0.55 8.46 8.38 1ltsA1 ARG 33 HA 0.03 0.24 0.78 -0.75 4.34 4.64 1ltsA1 ARG 33 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 1ltsA1 ARG 33 HB3 0.01 0.00 0.16 -0.04 1.80 1.93 1ltsA1 ARG 33 HG2 0.04 0.21 -0.01 -0.04 1.67 1.88 1ltsA1 ARG 33 HG3 0.02 -0.04 0.11 -0.04 1.67 1.72 1ltsA1 ARG 33 HD2 0.00 -0.06 0.03 -0.04 3.22 3.16 1ltsA1 ARG 33 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1ltsA1 GLY 34 H 0.03 0.02 -0.20 -0.55 8.43 7.73 1ltsA1 GLY 34 HA2 0.01 0.10 0.27 -0.51 4.01 3.87 1ltsA1 GLY 34 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1ltsA1 THR 35 H 0.02 0.41 -0.63 -0.55 8.28 7.54 1ltsA1 THR 35 HA 0.01 0.08 0.53 -0.75 4.39 4.26 1ltsA1 THR 35 HB 0.06 -0.01 -0.13 -0.04 4.32 4.20 1ltsA1 THR 35 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 1ltsA1 GLN 36 H -0.00 0.14 -0.01 -0.55 8.47 8.05 1ltsA1 GLN 36 HA -0.02 0.14 0.76 -0.75 4.36 4.49 1ltsA1 GLN 36 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 1ltsA1 GLN 36 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 1ltsA1 GLN 36 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1ltsA1 GLN 36 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1ltsA1 GLN 36 HE21 -0.01 0.06 -0.03 -0.04 6.97 6.96 1ltsA1 GLN 36 HE22 -0.00 -0.06 -0.08 -0.04 7.69 7.50 1ltsA1 MET 37 H -0.04 0.34 -0.03 -0.55 8.47 8.20 1ltsA1 MET 37 HA -0.03 0.01 0.48 -0.75 4.52 4.23 1ltsA1 MET 37 HB2 -0.06 0.04 -0.02 -0.04 2.15 2.06 1ltsA1 MET 37 HB3 -0.11 0.02 0.08 -0.04 2.03 1.97 1ltsA1 MET 37 HG2 -0.13 0.02 -0.27 -0.04 2.63 2.21 1ltsA1 MET 37 HG3 -0.09 -0.02 -0.06 -0.04 2.56 2.34 1ltsA1 MET 37 HE3 -0.34 0.02 0.00 -0.04 2.10 1.74 1ltsA1 ASN 38 H -0.02 0.07 0.07 -0.55 8.53 8.11 1ltsA1 ASN 38 HA -0.01 0.12 0.48 -0.75 4.76 4.59 1ltsA1 ASN 38 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 1ltsA1 ASN 38 HB3 0.00 -0.10 0.06 -0.04 2.79 2.71 1ltsA1 ASN 38 HD21 0.03 0.04 -0.08 -0.04 7.03 6.98 1ltsA1 ASN 38 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1ltsA1 ILE 39 H 0.00 0.25 0.09 -0.55 8.25 8.04 1ltsA1 ILE 39 HA 0.02 0.21 0.53 -0.75 4.18 4.19 1ltsA1 ILE 39 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 1ltsA1 ILE 39 HG12 -0.14 -0.00 -0.16 -0.04 1.49 1.14 1ltsA1 ILE 39 HG13 -0.08 0.12 -0.36 -0.04 1.21 0.85 1ltsA1 ILE 39 HG23 -0.16 0.00 -0.08 -0.04 0.93 0.64 1ltsA1 ILE 39 HD13 -0.13 -0.00 -0.02 -0.04 0.88 0.69 1ltsA1 ASN 40 H 0.19 0.68 0.05 -0.55 8.53 8.91 1ltsA1 ASN 40 HA 0.09 0.16 0.62 -0.75 4.76 4.88 1ltsA1 ASN 40 HB2 0.06 0.07 -0.22 -0.04 2.88 2.75 1ltsA1 ASN 40 HB3 0.06 -0.08 0.04 -0.04 2.79 2.77 1ltsA1 ASN 40 HD21 0.09 0.44 0.16 -0.04 7.03 7.67 1ltsA1 ASN 40 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 1ltsA1 LEU 41 H -0.03 0.38 0.04 -0.55 8.37 8.21 1ltsA1 LEU 41 HA -0.68 0.05 0.30 -0.75 4.35 3.26 1ltsA1 LEU 41 HB2 -0.41 0.05 0.03 -0.04 1.64 1.27 1ltsA1 LEU 41 HB3 -0.26 0.18 0.15 -0.04 1.64 1.68 1ltsA1 LEU 41 HG -0.23 -0.02 -0.17 -0.04 1.64 1.18 1ltsA1 LEU 41 HD13 -0.56 -0.02 -0.07 -0.04 0.93 0.23 1ltsA1 LEU 41 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.44 1ltsA1 TYR 42 H -0.09 0.48 0.05 -0.55 8.29 8.18 1ltsA1 TYR 42 HA -0.24 0.01 0.22 -0.75 4.56 3.81 1ltsA1 TYR 42 HB2 -0.54 0.13 -0.09 -0.04 3.06 2.52 1ltsA1 TYR 42 HB3 -0.19 0.03 -0.09 -0.04 2.98 2.68 1ltsA1 TYR 42 HD2 -0.14 0.04 -0.06 -0.04 7.15 6.94 1ltsA1 TYR 42 HE2 0.04 0.05 0.00 -0.04 6.85 6.91 1ltsA1 ASP 43 H 0.03 0.11 -0.25 -0.55 8.40 7.74 1ltsA1 ASP 43 HA -0.15 0.04 0.35 -0.75 4.63 4.11 1ltsA1 ASP 43 HB2 0.03 0.10 0.04 -0.04 2.71 2.83 1ltsA1 ASP 43 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.57 1ltsA1 HIS 44 H 0.03 0.55 -0.21 -0.55 8.41 8.22 1ltsA1 HIS 44 HA -0.03 -0.05 0.27 -0.75 4.63 4.07 1ltsA1 HIS 44 HB2 0.02 0.09 0.08 -0.04 3.26 3.41 1ltsA1 HIS 44 HB3 -0.24 0.09 0.15 -0.04 3.20 3.16 1ltsA1 HIS 44 HD2 -0.20 -0.02 -0.22 -0.04 6.97 6.49 1ltsA1 HIS 44 HE1 0.11 0.08 -0.53 -0.04 7.75 7.37 1ltsA1 ALA 45 H -0.09 0.65 -0.06 -0.55 8.40 8.35 1ltsA1 ALA 45 HA -0.21 -0.02 0.37 -0.75 4.34 3.72 1ltsA1 ALA 45 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.34 1ltsA1 ARG 46 H -0.18 0.34 -0.33 -0.55 8.46 7.74 1ltsA1 ARG 46 HA -0.02 0.11 0.81 -0.75 4.34 4.49 1ltsA1 ARG 46 HB2 -0.21 0.04 0.01 -0.04 1.90 1.70 1ltsA1 ARG 46 HB3 -0.13 -0.07 0.12 -0.04 1.80 1.67 1ltsA1 ARG 46 HG2 -0.26 -0.03 -0.00 -0.04 1.67 1.33 1ltsA1 ARG 46 HG3 -0.50 0.18 0.01 -0.04 1.67 1.31 1ltsA1 ARG 46 HD2 -0.27 -0.04 -0.01 -0.04 3.22 2.87 1ltsA1 ARG 46 HD3 -0.95 -0.05 -0.04 -0.04 3.22 2.14 1ltsA1 GLY 47 H -0.11 0.32 -0.27 -0.55 8.43 7.82 1ltsA1 GLY 47 HA2 -0.02 0.04 0.55 -0.51 4.01 4.07 1ltsA1 GLY 47 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.72 1ltsA1 THR 48 H 0.01 0.26 0.20 -0.55 8.28 8.20 1ltsA1 THR 48 HA -0.01 0.13 0.68 -0.75 4.39 4.44 1ltsA1 THR 48 HB 0.02 -0.05 0.04 -0.04 4.32 4.28 1ltsA1 THR 48 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1ltsA1 GLN 49 H 0.07 0.38 0.14 -0.55 8.47 8.51 1ltsA1 GLN 49 HA 0.11 0.15 0.87 -0.75 4.36 4.73 1ltsA1 GLN 49 HB2 0.27 0.04 -0.04 -0.04 2.15 2.39 1ltsA1 GLN 49 HB3 0.29 0.08 0.02 -0.04 2.02 2.38 1ltsA1 GLN 49 HG2 0.37 -0.00 -0.06 -0.04 2.40 2.66 1ltsA1 GLN 49 HG3 0.14 0.09 -0.03 -0.04 2.39 2.55 1ltsA1 GLN 49 HE21 0.03 0.06 -0.24 -0.04 6.97 6.77 1ltsA1 GLN 49 HE22 0.05 0.14 -0.23 -0.04 7.69 7.61 1ltsA1 THR 50 H 0.10 0.13 0.12 -0.55 8.28 8.09 1ltsA1 THR 50 HA 0.03 0.08 0.68 -0.75 4.39 4.42 1ltsA1 THR 50 HB 0.05 0.04 0.05 -0.04 4.32 4.42 1ltsA1 THR 50 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1ltsA1 GLY 51 H -0.03 0.22 0.23 -0.55 8.43 8.30 1ltsA1 GLY 51 HA2 -0.14 0.21 0.31 -0.51 4.01 3.88 1ltsA1 GLY 51 HA3 -0.13 0.04 0.34 -0.51 4.01 3.75 1ltsA1 PHE 52 H -0.01 0.42 -0.38 -0.55 8.34 7.81 1ltsA1 PHE 52 HA -0.24 0.06 0.79 -0.75 4.62 4.48 1ltsA1 PHE 52 HB2 -0.23 -0.10 -0.21 -0.04 3.15 2.57 1ltsA1 PHE 52 HB3 -0.67 0.20 -0.12 -0.04 3.06 2.43 1ltsA1 PHE 52 HD2 -0.30 0.05 -0.06 -0.04 7.28 6.93 1ltsA1 PHE 52 HE2 -0.07 -0.06 0.00 -0.04 7.38 7.22 1ltsA1 PHE 52 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1ltsA1 VAL 53 H -0.04 0.16 0.10 -0.55 8.24 7.91 1ltsA1 VAL 53 HA -0.00 0.04 0.65 -0.75 4.13 4.06 1ltsA1 VAL 53 HB 0.05 0.10 0.12 -0.04 2.12 2.35 1ltsA1 VAL 53 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 1ltsA1 VAL 53 HG23 -0.04 -0.03 0.03 -0.04 0.95 0.86 1ltsA1 ARG 54 H 0.02 0.09 0.10 -0.55 8.46 8.12 1ltsA1 ARG 54 HA 0.10 -0.05 0.23 -0.75 4.34 3.86 1ltsA1 ARG 54 HB2 -0.06 -0.07 0.16 -0.04 1.90 1.89 1ltsA1 ARG 54 HB3 -0.20 -0.00 -0.03 -0.04 1.80 1.53 1ltsA1 ARG 54 HG2 -0.18 -0.04 -0.03 -0.04 1.67 1.38 1ltsA1 ARG 54 HG3 -0.09 -0.01 0.06 -0.04 1.67 1.58 1ltsA1 ARG 54 HD2 -0.41 -0.08 0.02 -0.04 3.22 2.71 1ltsA1 ARG 54 HD3 -0.18 0.23 -0.02 -0.04 3.22 3.21 1ltsA1 TYR 55 H 0.44 -0.04 0.15 -0.55 8.29 8.29 1ltsA1 TYR 55 HA 0.21 0.26 0.81 -0.75 4.56 5.09 1ltsA1 TYR 55 HB2 0.02 0.03 0.21 -0.04 3.06 3.28 1ltsA1 TYR 55 HB3 0.08 0.19 -0.14 -0.04 2.98 3.07 1ltsA1 TYR 55 HD2 -0.09 0.10 -0.03 -0.04 7.15 7.09 1ltsA1 TYR 55 HE2 -0.38 -0.00 -0.10 -0.04 6.85 6.33 1ltsA1 ASP 56 H 0.14 0.04 0.14 -0.55 8.40 8.18 1ltsA1 ASP 56 HA -0.21 0.13 1.10 -0.75 4.63 4.89 1ltsA1 ASP 56 HB2 -0.05 -0.03 0.07 -0.04 2.71 2.66 1ltsA1 ASP 56 HB3 0.00 0.09 0.01 -0.04 2.70 2.75 1ltsA1 ASP 57 H -0.02 0.14 0.15 -0.55 8.40 8.12 1ltsA1 ASP 57 HA 0.02 0.14 0.31 -0.75 4.63 4.35 1ltsA1 ASP 57 HB2 0.12 0.10 -0.16 -0.04 2.71 2.74 1ltsA1 ASP 57 HB3 0.09 -0.05 0.16 -0.04 2.70 2.86 1ltsA1 GLY 58 H -0.03 0.04 -0.13 -0.55 8.43 7.77 1ltsA1 GLY 58 HA2 -0.12 0.03 0.21 -0.51 4.01 3.62 1ltsA1 GLY 58 HA3 -0.10 0.05 0.31 -0.51 4.01 3.75 1ltsA1 TYR 59 H 0.07 0.31 -0.48 -0.55 8.29 7.64 1ltsA1 TYR 59 HA -0.14 0.29 0.97 -0.75 4.56 4.92 1ltsA1 TYR 59 HB2 -1.20 0.05 -0.21 -0.04 3.06 1.66 1ltsA1 TYR 59 HB3 -0.66 -0.08 -0.26 -0.04 2.98 1.94 1ltsA1 TYR 59 HD2 -0.11 0.11 -0.47 -0.04 7.15 6.64 1ltsA1 TYR 59 HE2 -0.03 -0.04 -0.22 -0.04 6.85 6.52 1ltsA1 VAL 60 H 0.06 0.38 0.17 -0.55 8.24 8.31 1ltsA1 VAL 60 HA 0.23 0.18 0.93 -0.75 4.13 4.72 1ltsA1 VAL 60 HB 0.08 -0.07 0.02 -0.04 2.12 2.11 1ltsA1 VAL 60 HG13 0.12 0.01 -0.19 -0.04 0.97 0.87 1ltsA1 VAL 60 HG23 0.11 0.03 -0.46 -0.04 0.95 0.59 1ltsA1 SER 61 H 0.29 0.67 0.22 -0.55 8.46 9.09 1ltsA1 SER 61 HA 0.20 0.02 0.52 -0.75 4.49 4.48 1ltsA1 SER 61 HB2 0.25 -0.00 0.01 -0.04 3.95 4.16 1ltsA1 SER 61 HB3 0.14 0.01 0.06 -0.04 3.93 4.10 1ltsA1 THR 62 H 0.12 0.36 0.37 -0.55 8.28 8.58 1ltsA1 THR 62 HA 0.12 0.16 0.84 -0.75 4.39 4.76 1ltsA1 THR 62 HB 0.09 -0.06 0.00 -0.04 4.32 4.31 1ltsA1 THR 62 HG23 0.08 0.02 -0.30 -0.04 1.22 0.98 1ltsA1 SER 63 H 0.15 0.67 0.47 -0.55 8.46 9.20 1ltsA1 SER 63 HA 0.09 0.30 1.09 -0.75 4.49 5.21 1ltsA1 SER 63 HB2 0.16 -0.01 0.06 -0.04 3.95 4.12 1ltsA1 SER 63 HB3 0.09 -0.08 0.08 -0.04 3.93 3.98 1ltsA1 LEU 64 H 0.09 0.31 0.26 -0.55 8.37 8.49 1ltsA1 LEU 64 HA 0.14 0.20 0.56 -0.75 4.35 4.50 1ltsA1 LEU 64 HB2 0.07 0.00 0.18 -0.04 1.64 1.85 1ltsA1 LEU 64 HB3 0.07 0.01 0.17 -0.04 1.64 1.85 1ltsA1 LEU 64 HG 0.07 0.00 0.03 -0.04 1.64 1.70 1ltsA1 LEU 64 HD13 0.05 0.00 0.04 -0.04 0.93 0.97 1ltsA1 LEU 64 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1ltsA1 SER 65 H 0.11 0.14 -0.19 -0.55 8.46 7.98 1ltsA1 SER 65 HA -0.09 0.29 0.66 -0.75 4.49 4.60 1ltsA1 SER 65 HB2 -0.09 -0.02 0.13 -0.04 3.95 3.92 1ltsA1 SER 65 HB3 -0.00 0.19 -0.21 -0.04 3.93 3.87 1ltsA1 LEU 66 H -0.57 0.25 0.11 -0.55 8.37 7.61 1ltsA1 LEU 66 HA -0.51 0.11 0.32 -0.75 4.35 3.52 1ltsA1 LEU 66 HB2 -0.65 0.10 0.06 -0.04 1.64 1.10 1ltsA1 LEU 66 HB3 -0.31 -0.01 0.10 -0.04 1.64 1.37 1ltsA1 LEU 66 HG -0.26 -0.03 -0.16 -0.04 1.64 1.15 1ltsA1 LEU 66 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.75 1ltsA1 LEU 66 HD23 -0.41 0.02 -0.07 -0.04 0.89 0.39 1ltsA1 ARG 67 H -0.15 0.11 -0.13 -0.55 8.46 7.74 1ltsA1 ARG 67 HA -0.00 0.11 0.30 -0.75 4.34 4.00 1ltsA1 ARG 67 HB2 -0.01 0.06 0.02 -0.04 1.90 1.94 1ltsA1 ARG 67 HB3 -0.04 0.05 0.08 -0.04 1.80 1.84 1ltsA1 ARG 67 HG2 -0.06 -0.04 0.05 -0.04 1.67 1.58 1ltsA1 ARG 67 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1ltsA1 ARG 67 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 1ltsA1 ARG 67 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1ltsA1 SER 68 H -0.02 0.08 -0.26 -0.55 8.46 7.71 1ltsA1 SER 68 HA 0.03 0.07 0.26 -0.75 4.49 4.09 1ltsA1 SER 68 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 1ltsA1 SER 68 HB3 0.04 0.12 0.08 -0.04 3.93 4.14 1ltsA1 ALA 69 H 0.03 0.40 -0.34 -0.55 8.40 7.94 1ltsA1 ALA 69 HA 0.10 0.05 0.35 -0.75 4.34 4.08 1ltsA1 ALA 69 HB3 0.16 0.02 -0.06 -0.04 1.41 1.50 1ltsA1 HIS 70 H 0.12 0.52 -0.17 -0.55 8.41 8.34 1ltsA1 HIS 70 HA 0.11 0.00 0.36 -0.75 4.63 4.34 1ltsA1 HIS 70 HB2 -0.03 0.03 0.06 -0.04 3.26 3.29 1ltsA1 HIS 70 HB3 -0.02 0.09 0.13 -0.04 3.20 3.36 1ltsA1 HIS 70 HD2 0.14 -0.07 -0.07 -0.04 6.97 6.93 1ltsA1 HIS 70 HE1 -0.02 0.04 0.07 -0.04 7.75 7.79 1ltsA1 LEU 71 H 0.04 0.59 -0.05 -0.55 8.37 8.41 1ltsA1 LEU 71 HA -0.10 0.01 0.29 -0.75 4.35 3.80 1ltsA1 LEU 71 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 1ltsA1 LEU 71 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1ltsA1 LEU 71 HG 0.01 0.08 -0.09 -0.04 1.64 1.59 1ltsA1 LEU 71 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1ltsA1 LEU 71 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 1ltsA1 ALA 72 H 0.02 0.54 -0.14 -0.55 8.40 8.26 1ltsA1 ALA 72 HA -0.02 0.01 0.30 -0.75 4.34 3.88 1ltsA1 ALA 72 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1ltsA1 GLY 73 H 0.01 0.53 -0.24 -0.55 8.43 8.19 1ltsA1 GLY 73 HA2 -0.28 -0.05 0.34 -0.51 4.01 3.52 1ltsA1 GLY 73 HA3 -0.05 0.04 0.31 -0.51 4.01 3.79 1ltsA1 GLN 74 H -0.08 0.78 -0.11 -0.55 8.47 8.52 1ltsA1 GLN 74 HA -0.01 -0.02 0.16 -0.75 4.36 3.74 1ltsA1 GLN 74 HB2 -0.17 0.12 0.09 -0.04 2.15 2.14 1ltsA1 GLN 74 HB3 -0.08 -0.05 -0.01 -0.04 2.02 1.84 1ltsA1 GLN 74 HG2 -0.30 0.02 -0.06 -0.04 2.40 2.02 1ltsA1 GLN 74 HG3 -0.32 -0.01 -0.03 -0.04 2.39 1.99 1ltsA1 GLN 74 HE21 0.10 -0.06 -0.07 -0.04 6.97 6.90 1ltsA1 GLN 74 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1ltsA1 SER 75 H -0.07 0.47 -0.17 -0.55 8.46 8.14 1ltsA1 SER 75 HA -0.04 0.03 0.58 -0.75 4.49 4.31 1ltsA1 SER 75 HB2 -0.04 0.05 0.07 -0.04 3.95 3.99 1ltsA1 SER 75 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.86 1ltsA1 ILE 76 H -0.12 0.50 -0.10 -0.55 8.25 7.98 1ltsA1 ILE 76 HA -0.07 0.10 0.70 -0.75 4.18 4.16 1ltsA1 ILE 76 HB -0.16 0.10 0.00 -0.04 1.89 1.78 1ltsA1 ILE 76 HG12 -0.05 -0.01 -0.05 -0.04 1.49 1.33 1ltsA1 ILE 76 HG13 -0.06 -0.09 -0.19 -0.04 1.21 0.83 1ltsA1 ILE 76 HG23 -0.13 -0.03 -0.33 -0.04 0.93 0.39 1ltsA1 ILE 76 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.75 1ltsA1 LEU 77 H -0.23 0.68 0.01 -0.55 8.37 8.27 1ltsA1 LEU 77 HA -0.18 0.16 0.79 -0.75 4.35 4.36 1ltsA1 LEU 77 HB2 -0.94 0.08 0.05 -0.04 1.64 0.79 1ltsA1 LEU 77 HB3 -1.14 -0.06 0.10 -0.04 1.64 0.50 1ltsA1 LEU 77 HG -0.50 -0.03 -0.20 -0.04 1.64 0.87 1ltsA1 LEU 77 HD13 -0.82 -0.02 -0.19 -0.04 0.93 -0.15 1ltsA1 LEU 77 HD23 -0.68 0.04 -0.15 -0.04 0.89 0.06 1ltsA1 SER 78 H 0.00 0.20 -0.38 -0.55 8.46 7.73 1ltsA1 SER 78 HA 0.10 0.01 0.26 -0.75 4.49 4.11 1ltsA1 SER 78 HB2 0.01 0.37 0.11 -0.04 3.95 4.40 1ltsA1 SER 78 HB3 0.04 -0.05 0.01 -0.04 3.93 3.88 1ltsA1 GLY 79 H 0.13 0.14 0.07 -0.55 8.43 8.22 1ltsA1 GLY 79 HA2 0.12 0.00 0.26 -0.51 4.01 3.88 1ltsA1 GLY 79 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 1ltsA1 TYR 80 H 0.36 0.38 -0.61 -0.55 8.29 7.87 1ltsA1 TYR 80 HA 0.02 -0.01 0.33 -0.75 4.56 4.15 1ltsA1 TYR 80 HB2 0.18 0.16 -0.00 -0.04 3.06 3.36 1ltsA1 TYR 80 HB3 0.10 -0.03 -0.28 -0.04 2.98 2.72 1ltsA1 TYR 80 HD2 -0.01 0.20 -0.06 -0.04 7.15 7.25 1ltsA1 TYR 80 HE2 -0.08 0.00 0.06 -0.04 6.85 6.79 1ltsA1 SER 81 H -0.04 0.13 0.23 -0.55 8.46 8.24 1ltsA1 SER 81 HA -0.30 0.01 0.47 -0.75 4.49 3.93 1ltsA1 SER 81 HB2 -0.09 0.00 0.17 -0.04 3.95 3.99 1ltsA1 SER 81 HB3 -0.20 -0.02 0.15 -0.04 3.93 3.82 1ltsA1 THR 82 H 0.06 0.15 -0.14 -0.55 8.28 7.80 1ltsA1 THR 82 HA -0.24 0.51 0.92 -0.75 4.39 4.83 1ltsA1 THR 82 HB -0.06 -0.05 0.04 -0.04 4.32 4.20 1ltsA1 THR 82 HG23 -0.37 -0.01 0.00 -0.04 1.22 0.80 1ltsA1 TYR 83 H -0.40 0.48 0.34 -0.55 8.29 8.16 1ltsA1 TYR 83 HA -0.08 0.15 0.28 -0.75 4.56 4.15 1ltsA1 TYR 83 HB2 -0.16 0.02 -0.05 -0.04 3.06 2.84 1ltsA1 TYR 83 HB3 -0.28 0.09 0.05 -0.04 2.98 2.81 1ltsA1 TYR 83 HD2 -0.07 0.07 -0.28 -0.04 7.15 6.83 1ltsA1 TYR 83 HE2 0.02 -0.01 -0.23 -0.04 6.85 6.60 1ltsA1 TYR 84 H 0.31 0.72 0.36 -0.55 8.29 9.13 1ltsA1 TYR 84 HA -0.06 0.25 1.18 -0.75 4.56 5.18 1ltsA1 TYR 84 HB2 -0.44 0.05 0.02 -0.04 3.06 2.65 1ltsA1 TYR 84 HB3 -0.43 0.01 -0.00 -0.04 2.98 2.51 1ltsA1 TYR 84 HD2 -0.02 0.09 -0.19 -0.04 7.15 6.99 1ltsA1 TYR 84 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.69 1ltsA1 ILE 85 H 0.12 0.46 0.26 -0.55 8.25 8.54 1ltsA1 ILE 85 HA 0.22 0.24 0.88 -0.75 4.18 4.76 1ltsA1 ILE 85 HB 0.28 -0.06 0.10 -0.04 1.89 2.17 1ltsA1 ILE 85 HG12 0.25 0.02 -0.19 -0.04 1.49 1.53 1ltsA1 ILE 85 HG13 0.11 -0.02 -0.24 -0.04 1.21 1.02 1ltsA1 ILE 85 HG23 0.31 -0.01 -0.26 -0.04 0.93 0.94 1ltsA1 ILE 85 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 1ltsA1 TYR 86 H 0.37 0.72 0.30 -0.55 8.29 9.12 1ltsA1 TYR 86 HA 0.27 0.16 0.98 -0.75 4.56 5.22 1ltsA1 TYR 86 HB2 0.12 0.01 0.12 -0.04 3.06 3.27 1ltsA1 TYR 86 HB3 0.13 0.04 -0.01 -0.04 2.98 3.10 1ltsA1 TYR 86 HD2 0.27 0.10 -0.05 -0.04 7.15 7.43 1ltsA1 TYR 86 HE2 -0.30 0.01 -0.09 -0.04 6.85 6.42 1ltsA1 VAL 87 H 0.16 0.71 0.34 -0.55 8.24 8.91 1ltsA1 VAL 87 HA -0.25 0.27 0.82 -0.75 4.13 4.21 1ltsA1 VAL 87 HB 0.02 -0.11 0.06 -0.04 2.12 2.04 1ltsA1 VAL 87 HG13 -0.16 0.01 -0.13 -0.04 0.97 0.65 1ltsA1 VAL 87 HG23 0.17 -0.00 -0.21 -0.04 0.95 0.87 1ltsA1 ILE 88 H -0.24 0.78 0.30 -0.55 8.25 8.54 1ltsA1 ILE 88 HA -0.06 0.12 0.90 -0.75 4.18 4.38 1ltsA1 ILE 88 HB -0.06 -0.05 -0.12 -0.04 1.89 1.62 1ltsA1 ILE 88 HG12 -0.01 0.02 -0.25 -0.04 1.49 1.22 1ltsA1 ILE 88 HG13 0.05 -0.13 -0.92 -0.04 1.21 0.17 1ltsA1 ILE 88 HG23 -0.06 0.06 -0.19 -0.04 0.93 0.69 1ltsA1 ILE 88 HD13 0.07 0.00 -0.27 -0.04 0.88 0.64 1ltsA1 ALA 89 H -0.10 0.53 0.25 -0.55 8.40 8.53 1ltsA1 ALA 89 HA -0.09 0.08 0.74 -0.75 4.34 4.32 1ltsA1 ALA 89 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 1ltsA1 THR 90 H -0.04 0.17 0.10 -0.55 8.28 7.97 1ltsA1 THR 90 HA -0.03 0.04 0.59 -0.75 4.39 4.23 1ltsA1 THR 90 HB -0.02 -0.17 -0.10 -0.04 4.32 3.99 1ltsA1 THR 90 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.10 1ltsA1 ALA 91 H -0.02 0.25 0.03 -0.55 8.40 8.11 1ltsA1 ALA 91 HA 0.02 0.13 0.43 -0.75 4.34 4.17 1ltsA1 ALA 91 HB3 0.15 0.01 -0.14 -0.04 1.41 1.40 1ltsA1 PRO 92 HA -0.17 0.05 0.52 -0.51 4.44 4.33 1ltsA1 PRO 92 HB2 -0.04 0.01 0.05 -0.04 2.28 2.26 1ltsA1 PRO 92 HB3 -0.09 -0.00 0.14 -0.04 2.02 2.03 1ltsA1 PRO 92 HG2 -0.05 -0.00 0.07 -0.04 2.03 2.01 1ltsA1 PRO 92 HG3 -0.07 0.15 0.02 -0.04 2.03 2.09 1ltsA1 PRO 92 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 1ltsA1 PRO 92 HD3 -0.05 0.09 0.21 -0.04 3.65 3.85 1ltsA1 ASN 93 H -0.02 0.07 -0.45 -0.55 8.53 7.59 1ltsA1 ASN 93 HA -0.05 0.18 0.86 -0.75 4.76 5.00 1ltsA1 ASN 93 HB2 0.04 0.14 0.18 -0.04 2.88 3.21 1ltsA1 ASN 93 HB3 0.06 -0.02 0.06 -0.04 2.79 2.85 1ltsA1 ASN 93 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.91 1ltsA1 ASN 93 HD22 0.06 0.23 0.00 -0.04 7.74 7.99 1ltsA1 MET 94 H -0.16 0.36 -0.10 -0.55 8.47 8.02 1ltsA1 MET 94 HA 0.05 0.28 0.79 -0.75 4.52 4.89 1ltsA1 MET 94 HB2 -0.06 -0.06 0.08 -0.04 2.15 2.06 1ltsA1 MET 94 HB3 0.01 -0.04 -0.20 -0.04 2.03 1.76 1ltsA1 MET 94 HG2 -0.03 -0.04 -0.00 -0.04 2.63 2.52 1ltsA1 MET 94 HG3 -0.01 -0.01 -0.10 -0.04 2.56 2.40 1ltsA1 MET 94 HE3 0.05 -0.03 -0.36 -0.04 2.10 1.72 1ltsA1 PHE 95 H 0.26 0.74 0.27 -0.55 8.34 9.07 1ltsA1 PHE 95 HA 0.03 0.19 0.86 -0.75 4.62 4.94 1ltsA1 PHE 95 HB2 0.08 0.02 0.04 -0.04 3.15 3.25 1ltsA1 PHE 95 HB3 0.03 -0.03 -0.14 -0.04 3.06 2.88 1ltsA1 PHE 95 HD2 0.10 0.01 -0.14 -0.04 7.28 7.20 1ltsA1 PHE 95 HE2 0.03 -0.01 -0.24 -0.04 7.38 7.12 1ltsA1 PHE 95 HZ 0.04 0.04 -0.10 -0.04 7.32 7.25 1ltsA1 ASN 96 H 0.12 0.24 0.08 -0.55 8.53 8.42 1ltsA1 ASN 96 HA 0.08 0.17 0.72 -0.75 4.76 4.98 1ltsA1 ASN 96 HB2 0.05 0.10 0.11 -0.04 2.88 3.10 1ltsA1 ASN 96 HB3 0.07 -0.06 0.19 -0.04 2.79 2.95 1ltsA1 ASN 96 HD21 0.05 0.01 -0.02 -0.04 7.03 7.02 1ltsA1 ASN 96 HD22 0.05 0.06 -0.01 -0.04 7.74 7.79 1ltsA1 VAL 97 H 0.07 0.58 0.27 -0.55 8.24 8.62 1ltsA1 VAL 97 HA 0.05 0.06 0.22 -0.75 4.13 3.70 1ltsA1 VAL 97 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 1ltsA1 VAL 97 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1ltsA1 VAL 97 HG23 0.05 0.03 -0.07 -0.04 0.95 0.93 1ltsA1 ASN 98 H 0.05 0.17 -0.05 -0.55 8.53 8.16 1ltsA1 ASN 98 HA 0.07 0.10 0.30 -0.75 4.76 4.47 1ltsA1 ASN 98 HB2 0.05 -0.03 0.10 -0.04 2.88 2.95 1ltsA1 ASN 98 HB3 0.05 0.06 -0.01 -0.04 2.79 2.85 1ltsA1 ASN 98 HD21 0.01 0.50 0.23 -0.04 7.03 7.74 1ltsA1 ASN 98 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 1ltsA1 ASP 99 H 0.08 0.09 -0.32 -0.55 8.40 7.70 1ltsA1 ASP 99 HA 0.11 0.08 0.37 -0.75 4.63 4.43 1ltsA1 ASP 99 HB2 0.07 0.13 0.11 -0.04 2.71 2.98 1ltsA1 ASP 99 HB3 0.06 -0.05 0.05 -0.04 2.70 2.72 1ltsA1 VAL 100 H 0.13 0.36 -0.20 -0.55 8.24 7.97 1ltsA1 VAL 100 HA 0.29 0.07 0.51 -0.75 4.13 4.24 1ltsA1 VAL 100 HB 0.06 0.04 -0.00 -0.04 2.12 2.18 1ltsA1 VAL 100 HG13 0.05 -0.00 -0.32 -0.04 0.97 0.66 1ltsA1 VAL 100 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 1ltsA1 LEU 101 H 0.17 0.65 0.05 -0.55 8.37 8.68 1ltsA1 LEU 101 HA 0.31 0.10 0.61 -0.75 4.35 4.61 1ltsA1 LEU 101 HB2 0.11 0.08 -0.02 -0.04 1.64 1.76 1ltsA1 LEU 101 HB3 0.17 -0.04 -0.23 -0.04 1.64 1.50 1ltsA1 LEU 101 HG -0.02 0.00 -0.05 -0.04 1.64 1.54 1ltsA1 LEU 101 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 1ltsA1 LEU 101 HD23 -0.41 0.01 -0.15 -0.04 0.89 0.31 1ltsA1 GLY 102 H 0.28 0.38 -0.28 -0.55 8.43 8.26 1ltsA1 GLY 102 HA2 0.18 0.13 0.34 -0.51 4.01 4.15 1ltsA1 GLY 102 HA3 0.39 -0.03 0.37 -0.51 4.01 4.24 1ltsA1 VAL 103 H 0.09 0.15 0.20 -0.55 8.24 8.13 1ltsA1 VAL 103 HA -0.05 0.07 0.37 -0.75 4.13 3.76 1ltsA1 VAL 103 HB -0.19 0.02 0.12 -0.04 2.12 2.02 1ltsA1 VAL 103 HG13 -0.03 -0.00 0.09 -0.04 0.97 0.98 1ltsA1 VAL 103 HG23 -0.60 0.01 -0.02 -0.04 0.95 0.29 1ltsA1 TYR 104 H -0.06 0.44 -0.30 -0.55 8.29 7.83 1ltsA1 TYR 104 HA 0.04 0.12 0.63 -0.75 4.56 4.60 1ltsA1 TYR 104 HB2 0.00 0.19 0.05 -0.04 3.06 3.26 1ltsA1 TYR 104 HB3 0.07 -0.06 0.11 -0.04 2.98 3.05 1ltsA1 TYR 104 HD2 -0.53 0.11 -0.00 -0.04 7.15 6.69 1ltsA1 TYR 104 HE2 -0.26 0.02 -0.04 -0.04 6.85 6.53 1ltsA1 SER 105 H 0.09 0.56 -0.51 -0.55 8.46 8.06 1ltsA1 SER 105 HA 0.07 0.05 0.40 -0.75 4.49 4.26 1ltsA1 SER 105 HB2 0.08 0.07 -0.02 -0.04 3.95 4.04 1ltsA1 SER 105 HB3 0.03 0.01 0.05 -0.04 3.93 3.98 1ltsA1 PRO 106 HA -0.12 0.11 0.30 -0.51 4.44 4.21 1ltsA1 PRO 106 HB2 -0.21 0.12 -0.06 -0.04 2.28 2.10 1ltsA1 PRO 106 HB3 -0.25 0.01 0.06 -0.04 2.02 1.80 1ltsA1 PRO 106 HG2 -0.15 0.03 -0.09 -0.04 2.03 1.77 1ltsA1 PRO 106 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 1ltsA1 PRO 106 HD2 -0.03 0.03 0.09 -0.04 3.68 3.73 1ltsA1 PRO 106 HD3 0.05 0.16 0.27 -0.04 3.65 4.09 1ltsA1 HIS 107 H -0.12 0.07 -0.28 -0.55 8.41 7.53 1ltsA1 HIS 107 HA -0.61 0.20 0.72 -0.75 4.63 4.19 1ltsA1 HIS 107 HB2 -0.25 -0.01 0.15 -0.04 3.26 3.11 1ltsA1 HIS 107 HB3 -0.55 -0.09 0.17 -0.04 3.20 2.68 1ltsA1 HIS 107 HD2 -0.10 0.23 0.01 -0.04 6.97 7.06 1ltsA1 HIS 107 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.71 1ltsA1 PRO 108 HA -0.09 -0.02 0.22 -0.51 4.44 4.04 1ltsA1 PRO 108 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 1ltsA1 PRO 108 HB3 -0.01 0.09 0.04 -0.04 2.02 2.11 1ltsA1 PRO 108 HG2 0.13 -0.03 0.01 -0.04 2.03 2.10 1ltsA1 PRO 108 HG3 0.03 0.17 0.01 -0.04 2.03 2.20 1ltsA1 PRO 108 HD2 -0.06 0.16 -0.08 -0.04 3.68 3.66 1ltsA1 PRO 108 HD3 -0.09 0.48 -0.25 -0.04 3.65 3.75 1ltsA1 TYR 109 H -0.33 0.17 -0.25 -0.55 8.29 7.33 1ltsA1 TYR 109 HA 0.03 0.08 0.49 -0.75 4.56 4.41 1ltsA1 TYR 109 HB2 0.03 0.02 -0.02 -0.04 3.06 3.05 1ltsA1 TYR 109 HB3 0.03 0.01 0.05 -0.04 2.98 3.03 1ltsA1 TYR 109 HD2 0.04 0.02 -0.14 -0.04 7.15 7.02 1ltsA1 TYR 109 HE2 0.05 0.07 0.00 -0.04 6.85 6.94 1ltsA1 GLU 110 H -0.47 0.46 -0.28 -0.55 8.60 7.76 1ltsA1 GLU 110 HA 0.06 0.07 0.49 -0.75 4.29 4.16 1ltsA1 GLU 110 HB2 -0.26 0.17 0.19 -0.04 2.09 2.15 1ltsA1 GLU 110 HB3 -0.07 -0.10 -0.04 -0.04 1.99 1.74 1ltsA1 GLU 110 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 1ltsA1 GLU 110 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1ltsA1 GLN 111 H -0.03 0.23 -0.27 -0.55 8.47 7.85 1ltsA1 GLN 111 HA 0.02 -0.05 0.35 -0.75 4.36 3.92 1ltsA1 GLN 111 HB2 0.04 0.14 -0.33 -0.04 2.15 1.96 1ltsA1 GLN 111 HB3 0.04 -0.09 0.23 -0.04 2.02 2.16 1ltsA1 GLN 111 HG2 0.03 0.20 0.02 -0.04 2.40 2.61 1ltsA1 GLN 111 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.35 1ltsA1 GLN 111 HE21 0.03 -0.03 0.01 -0.04 6.97 6.95 1ltsA1 GLN 111 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 1ltsA1 GLU 112 H 0.01 0.00 -0.02 -0.55 8.60 8.05 1ltsA1 GLU 112 HA 0.06 0.37 0.85 -0.75 4.29 4.81 1ltsA1 GLU 112 HB2 0.04 -0.12 0.05 -0.04 2.09 2.02 1ltsA1 GLU 112 HB3 0.08 0.03 0.03 -0.04 1.99 2.09 1ltsA1 GLU 112 HG2 0.03 0.11 -0.06 -0.04 2.34 2.37 1ltsA1 GLU 112 HG3 -0.00 -0.12 -0.19 -0.04 2.34 1.99 1ltsA1 VAL 113 H 0.08 0.63 0.27 -0.55 8.24 8.68 1ltsA1 VAL 113 HA 0.09 0.14 0.75 -0.75 4.13 4.36 1ltsA1 VAL 113 HB 0.07 0.01 -0.02 -0.04 2.12 2.14 1ltsA1 VAL 113 HG13 0.05 -0.01 -0.30 -0.04 0.97 0.67 1ltsA1 VAL 113 HG23 0.06 -0.01 -0.21 -0.04 0.95 0.75 1ltsA1 SER 114 H 0.15 0.59 0.23 -0.55 8.46 8.88 1ltsA1 SER 114 HA 0.15 0.33 0.99 -0.75 4.49 5.21 1ltsA1 SER 114 HB2 0.07 -0.02 0.01 -0.04 3.95 3.96 1ltsA1 SER 114 HB3 0.06 0.03 -0.22 -0.04 3.93 3.75 1ltsA1 ALA 115 H 0.13 0.58 0.20 -0.55 8.40 8.77 1ltsA1 ALA 115 HA 0.12 0.26 0.83 -0.75 4.34 4.80 1ltsA1 ALA 115 HB3 0.05 0.03 -0.09 -0.04 1.41 1.35 1ltsA1 LEU 116 H 0.13 0.72 0.34 -0.55 8.37 9.02 1ltsA1 LEU 116 HA -0.82 0.05 0.67 -0.75 4.35 3.50 1ltsA1 LEU 116 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 1ltsA1 LEU 116 HB3 0.10 0.07 0.28 -0.04 1.64 2.04 1ltsA1 LEU 116 HG -0.03 -0.02 -0.03 -0.04 1.64 1.53 1ltsA1 LEU 116 HD13 -0.33 0.01 -0.08 -0.04 0.93 0.49 1ltsA1 LEU 116 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1ltsA1 GLY 117 H -0.34 0.68 0.41 -0.55 8.43 8.63 1ltsA1 GLY 117 HA2 -0.21 -0.03 0.32 -0.51 4.01 3.59 1ltsA1 GLY 117 HA3 -0.11 0.05 0.47 -0.51 4.01 3.92 1ltsA1 GLY 118 H -0.03 0.20 -0.40 -0.55 8.43 7.66 1ltsA1 GLY 118 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 1ltsA1 GLY 118 HA3 0.10 0.21 0.81 -0.51 4.01 4.62 1ltsA1 ILE 119 H -0.03 0.59 0.14 -0.55 8.25 8.39 1ltsA1 ILE 119 HA -0.08 0.20 0.78 -0.75 4.18 4.31 1ltsA1 ILE 119 HB -0.07 -0.14 0.09 -0.04 1.89 1.73 1ltsA1 ILE 119 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.30 1ltsA1 ILE 119 HG13 0.00 -0.03 -0.51 -0.04 1.21 0.64 1ltsA1 ILE 119 HG23 -0.09 0.03 -0.19 -0.04 0.93 0.64 1ltsA1 ILE 119 HD13 0.02 0.00 -0.16 -0.04 0.88 0.70 1ltsA1 PRO 120 HA -0.64 0.36 0.66 -0.51 4.44 4.31 1ltsA1 PRO 120 HB2 -0.15 -0.15 -0.03 -0.04 2.28 1.90 1ltsA1 PRO 120 HB3 -0.78 0.11 0.07 -0.04 2.02 1.38 1ltsA1 PRO 120 HG2 -0.09 -0.11 0.01 -0.04 2.03 1.80 1ltsA1 PRO 120 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.05 1ltsA1 PRO 120 HD2 -0.13 0.09 0.17 -0.04 3.68 3.77 1ltsA1 PRO 120 HD3 -0.31 0.27 -0.03 -0.04 3.65 3.54 1ltsA1 TYR 121 H -0.01 0.65 0.08 -0.55 8.29 8.45 1ltsA1 TYR 121 HA -0.04 0.03 0.26 -0.75 4.56 4.06 1ltsA1 TYR 121 HB2 -0.05 0.05 -0.23 -0.04 3.06 2.79 1ltsA1 TYR 121 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.94 1ltsA1 TYR 121 HD2 0.01 0.03 -0.23 -0.04 7.15 6.93 1ltsA1 TYR 121 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.74 1ltsA1 SER 122 H 0.10 0.11 -0.21 -0.55 8.46 7.90 1ltsA1 SER 122 HA 0.05 0.19 0.31 -0.75 4.49 4.28 1ltsA1 SER 122 HB2 0.18 -0.08 0.08 -0.04 3.95 4.08 1ltsA1 SER 122 HB3 0.13 0.11 0.11 -0.04 3.93 4.23 1ltsA1 GLN 123 H -0.06 0.41 -0.53 -0.55 8.47 7.73 1ltsA1 GLN 123 HA -0.61 0.08 0.67 -0.75 4.36 3.75 1ltsA1 GLN 123 HB2 -0.19 -0.08 -0.01 -0.04 2.15 1.83 1ltsA1 GLN 123 HB3 -0.17 0.15 -0.03 -0.04 2.02 1.92 1ltsA1 GLN 123 HG2 -0.29 -0.07 0.05 -0.04 2.40 2.05 1ltsA1 GLN 123 HG3 -1.05 -0.01 -0.01 -0.04 2.39 1.28 1ltsA1 GLN 123 HE21 -0.03 -0.11 -0.10 -0.04 6.97 6.68 1ltsA1 GLN 123 HE22 -0.12 0.44 -0.10 -0.04 7.69 7.86 1ltsA1 ILE 124 H -0.07 0.42 -0.28 -0.55 8.25 7.78 1ltsA1 ILE 124 HA -0.01 0.08 0.71 -0.75 4.18 4.20 1ltsA1 ILE 124 HB -0.15 0.13 0.14 -0.04 1.89 1.97 1ltsA1 ILE 124 HG12 -0.02 -0.00 -0.15 -0.04 1.49 1.27 1ltsA1 ILE 124 HG13 -0.08 0.07 -0.21 -0.04 1.21 0.95 1ltsA1 ILE 124 HG23 0.26 -0.03 -0.10 -0.04 0.93 1.03 1ltsA1 ILE 124 HD13 -0.12 -0.04 -0.14 -0.04 0.88 0.54 1ltsA1 TYR 125 H -0.05 0.39 0.32 -0.55 8.29 8.40 1ltsA1 TYR 125 HA -0.83 0.05 0.60 -0.75 4.56 3.63 1ltsA1 TYR 125 HB2 -0.73 0.01 -0.03 -0.04 3.06 2.27 1ltsA1 TYR 125 HB3 -0.36 0.06 -0.04 -0.04 2.98 2.60 1ltsA1 TYR 125 HD2 -1.01 -0.00 -0.11 -0.04 7.15 5.98 1ltsA1 TYR 125 HE2 -0.20 -0.02 -0.07 -0.04 6.85 6.52 1ltsA1 GLY 126 H -0.12 0.42 0.20 -0.55 8.43 8.39 1ltsA1 GLY 126 HA2 -0.93 -0.01 0.37 -0.51 4.01 2.93 1ltsA1 GLY 126 HA3 -0.67 0.12 0.47 -0.51 4.01 3.41 1ltsA1 TRP 127 H -0.82 0.55 0.36 -0.55 7.97 7.51 1ltsA1 TRP 127 HA -0.14 0.23 0.90 -0.75 4.62 4.86 1ltsA1 TRP 127 HB2 -0.26 0.05 -0.05 -0.04 3.23 2.93 1ltsA1 TRP 127 HB3 -0.34 0.02 -0.08 -0.04 3.23 2.79 1ltsA1 TRP 127 HD1 0.21 0.00 -0.27 -0.04 7.22 7.12 1ltsA1 TRP 127 HE1 -0.10 -0.02 -0.05 -0.04 10.20 10.00 1ltsA1 TRP 127 HE3 0.22 0.09 -0.30 -0.04 7.59 7.56 1ltsA1 TRP 127 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.30 1ltsA1 TRP 127 HZ3 -0.09 0.06 -0.13 -0.04 7.13 6.92 1ltsA1 TRP 127 HH2 0.07 -0.03 -0.08 -0.04 7.19 7.11 1ltsA1 TYR 128 H 0.25 0.51 0.34 -0.55 8.29 8.84 1ltsA1 TYR 128 HA 0.07 0.26 0.98 -0.75 4.56 5.12 1ltsA1 TYR 128 HB2 -0.01 -0.13 0.07 -0.04 3.06 2.95 1ltsA1 TYR 128 HB3 -0.05 0.19 0.03 -0.04 2.98 3.11 1ltsA1 TYR 128 HD2 0.00 0.14 -0.19 -0.04 7.15 7.07 1ltsA1 TYR 128 HE2 0.06 0.05 -0.18 -0.04 6.85 6.74 1ltsA1 ARG 129 H 0.22 0.24 0.25 -0.55 8.46 8.62 1ltsA1 ARG 129 HA -0.33 0.17 0.83 -0.75 4.34 4.26 1ltsA1 ARG 129 HB2 0.23 -0.00 0.13 -0.04 1.90 2.22 1ltsA1 ARG 129 HB3 0.04 -0.04 0.17 -0.04 1.80 1.93 1ltsA1 ARG 129 HG2 -0.25 0.04 -0.05 -0.04 1.67 1.37 1ltsA1 ARG 129 HG3 -0.54 0.03 0.07 -0.04 1.67 1.19 1ltsA1 ARG 129 HD2 0.14 -0.01 0.03 -0.04 3.22 3.33 1ltsA1 ARG 129 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1ltsA1 VAL 130 H -0.50 0.67 0.38 -0.55 8.24 8.24 1ltsA1 VAL 130 HA -0.29 0.17 0.80 -0.75 4.13 4.05 1ltsA1 VAL 130 HB -1.13 -0.02 0.00 -0.04 2.12 0.93 1ltsA1 VAL 130 HG13 -0.53 -0.03 -0.49 -0.04 0.97 -0.13 1ltsA1 VAL 130 HG23 -0.36 -0.00 -0.32 -0.04 0.95 0.22 1ltsA1 ASN 131 H -0.19 0.69 0.18 -0.55 8.53 8.67 1ltsA1 ASN 131 HA -0.37 0.45 1.12 -0.75 4.76 5.21 1ltsA1 ASN 131 HB2 -0.07 -0.01 0.17 -0.04 2.88 2.93 1ltsA1 ASN 131 HB3 -0.28 0.04 0.07 -0.04 2.79 2.58 1ltsA1 ASN 131 HD21 -0.07 -0.03 -0.09 -0.04 7.03 6.80 1ltsA1 ASN 131 HD22 -0.08 0.05 -0.04 -0.04 7.74 7.62 1ltsA1 PHE 132 H -0.49 0.59 0.20 -0.55 8.34 8.08 1ltsA1 PHE 132 HA 0.02 0.13 0.24 -0.75 4.62 4.26 1ltsA1 PHE 132 HB2 -0.01 0.09 -0.07 -0.04 3.15 3.12 1ltsA1 PHE 132 HB3 0.00 -0.02 0.18 -0.04 3.06 3.19 1ltsA1 PHE 132 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.21 1ltsA1 PHE 132 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 1ltsA1 PHE 132 HZ -0.00 -0.02 0.03 -0.04 7.32 7.28 1ltsA1 GLY 133 H -0.05 0.09 -0.72 -0.55 8.43 7.21 1ltsA1 GLY 133 HA2 0.11 -0.01 0.08 -0.51 4.01 3.68 1ltsA1 GLY 133 HA3 0.12 0.13 0.50 -0.51 4.01 4.25 1ltsA1 VAL 134 H 0.01 0.74 -0.23 -0.55 8.24 8.21 1ltsA1 VAL 134 HA 0.01 0.09 0.71 -0.75 4.13 4.19 1ltsA1 VAL 134 HB 0.02 0.06 0.08 -0.04 2.12 2.25 1ltsA1 VAL 134 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.82 1ltsA1 VAL 134 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 1ltsA1 ILE 135 H -0.23 0.14 0.11 -0.55 8.25 7.73 1ltsA1 ILE 135 HA -0.26 0.10 0.48 -0.75 4.18 3.75 1ltsA1 ILE 135 HB -0.31 -0.04 0.07 -0.04 1.89 1.56 1ltsA1 ILE 135 HG12 -0.54 0.02 -0.12 -0.04 1.49 0.81 1ltsA1 ILE 135 HG13 -0.94 0.02 -0.01 -0.04 1.21 0.24 1ltsA1 ILE 135 HG23 -0.41 -0.00 -0.34 -0.04 0.93 0.14 1ltsA1 ILE 135 HD13 -0.49 -0.01 -0.08 -0.04 0.88 0.27 1ltsA1 ASP 136 H -0.09 0.64 0.38 -0.55 8.40 8.78 1ltsA1 ASP 136 HA -0.03 0.04 0.65 -0.75 4.63 4.53 1ltsA1 ASP 136 HB2 -0.01 0.02 0.15 -0.04 2.71 2.82 1ltsA1 ASP 136 HB3 0.03 0.06 0.33 -0.04 2.70 3.09 1ltsA1 GLU 137 H -0.04 0.16 0.10 -0.55 8.60 8.28 1ltsA1 GLU 137 HA -0.06 0.10 0.10 -0.75 4.29 3.67 1ltsA1 GLU 137 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 1ltsA1 GLU 137 HB3 -0.09 0.04 0.06 -0.04 1.99 1.96 1ltsA1 GLU 137 HG2 -0.03 0.01 0.08 -0.04 2.34 2.35 1ltsA1 GLU 137 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.19 1ltsA1 ARG 138 H 0.02 0.09 -0.55 -0.55 8.46 7.47 1ltsA1 ARG 138 HA -0.04 0.11 0.80 -0.75 4.34 4.45 1ltsA1 ARG 138 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.84 1ltsA1 ARG 138 HB3 -0.16 0.06 -0.00 -0.04 1.80 1.66 1ltsA1 ARG 138 HG2 -0.01 -0.09 -0.09 -0.04 1.67 1.43 1ltsA1 ARG 138 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.60 1ltsA1 ARG 138 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1ltsA1 ARG 138 HD3 -0.04 0.04 0.00 -0.04 3.22 3.18 1ltsA1 LEU 139 H -0.13 0.17 0.13 -0.55 8.37 7.99 1ltsA1 LEU 139 HA -0.68 0.19 0.69 -0.75 4.35 3.80 1ltsA1 LEU 139 HB2 -0.50 0.00 -0.01 -0.04 1.64 1.09 1ltsA1 LEU 139 HB3 -0.24 -0.04 0.10 -0.04 1.64 1.42 1ltsA1 LEU 139 HG -0.47 0.01 -0.61 -0.04 1.64 0.53 1ltsA1 LEU 139 HD13 -0.61 0.00 -0.18 -0.04 0.93 0.11 1ltsA1 LEU 139 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 1ltsA1 HIS 140 H -0.57 0.64 0.35 -0.55 8.41 8.29 1ltsA1 HIS 140 HA -0.29 0.08 0.76 -0.75 4.63 4.43 1ltsA1 HIS 140 HB2 -1.01 -0.05 0.15 -0.04 3.26 2.30 1ltsA1 HIS 140 HB3 -0.27 0.02 0.07 -0.04 3.20 2.98 1ltsA1 HIS 140 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 1ltsA1 HIS 140 HE1 0.12 -0.07 0.06 -0.04 7.75 7.81 1ltsA1 ARG 141 H -0.31 0.13 0.15 -0.55 8.46 7.87 1ltsA1 ARG 141 HA -0.72 0.24 0.92 -0.75 4.34 4.03 1ltsA1 ARG 141 HB2 -0.26 -0.06 0.11 -0.04 1.90 1.65 1ltsA1 ARG 141 HB3 -0.37 0.08 -0.01 -0.04 1.80 1.47 1ltsA1 ARG 141 HG2 -0.68 0.10 -0.03 -0.04 1.67 1.01 1ltsA1 ARG 141 HG3 -0.35 0.01 -0.13 -0.04 1.67 1.16 1ltsA1 ARG 141 HD2 -0.19 -0.01 -0.04 -0.04 3.22 2.94 1ltsA1 ARG 141 HD3 -0.17 -0.04 -0.00 -0.04 3.22 2.97 1ltsA1 ASN 142 H -0.63 0.75 0.24 -0.55 8.53 8.35 1ltsA1 ASN 142 HA -0.25 0.03 0.70 -0.75 4.76 4.48 1ltsA1 ASN 142 HB2 -0.33 -0.04 -0.14 -0.04 2.88 2.33 1ltsA1 ASN 142 HB3 -0.24 0.25 0.13 -0.04 2.79 2.88 1ltsA1 ASN 142 HD21 -0.73 -0.08 -0.21 -0.04 7.03 5.96 1ltsA1 ASN 142 HD22 -0.28 0.43 0.06 -0.04 7.74 7.91 1ltsA1 ARG 143 H -0.02 0.19 0.09 -0.55 8.46 8.17 1ltsA1 ARG 143 HA -0.02 0.13 0.48 -0.75 4.34 4.18 1ltsA1 ARG 143 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 1ltsA1 ARG 143 HB3 -0.00 0.02 0.08 -0.04 1.80 1.86 1ltsA1 ARG 143 HG2 0.08 0.03 -0.26 -0.04 1.67 1.49 1ltsA1 ARG 143 HG3 0.05 0.00 -0.03 -0.04 1.67 1.65 1ltsA1 ARG 143 HD2 0.09 0.00 -0.00 -0.04 3.22 3.27 1ltsA1 ARG 143 HD3 0.06 0.04 0.06 -0.04 3.22 3.34 1ltsA1 GLU 144 H 0.07 0.03 -0.31 -0.55 8.60 7.84 1ltsA1 GLU 144 HA 0.09 0.19 0.76 -0.75 4.29 4.58 1ltsA1 GLU 144 HB2 0.25 0.00 -0.06 -0.04 2.09 2.24 1ltsA1 GLU 144 HB3 0.22 -0.03 0.05 -0.04 1.99 2.20 1ltsA1 GLU 144 HG2 0.14 0.05 -0.04 -0.04 2.34 2.44 1ltsA1 GLU 144 HG3 0.17 -0.11 -0.21 -0.04 2.34 2.15 1ltsA1 TYR 145 H 0.11 0.28 -0.48 -0.55 8.29 7.65 1ltsA1 TYR 145 HA 0.00 0.21 0.42 -0.75 4.56 4.44 1ltsA1 TYR 145 HB2 -0.11 0.23 0.11 -0.04 3.06 3.24 1ltsA1 TYR 145 HB3 -0.06 0.06 0.13 -0.04 2.98 3.07 1ltsA1 TYR 145 HD2 0.04 0.01 -0.39 -0.04 7.15 6.77 1ltsA1 TYR 145 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 1ltsA1 ARG 146 H -0.24 0.47 0.17 -0.55 8.46 8.31 1ltsA1 ARG 146 HA -0.09 0.09 0.63 -0.75 4.34 4.23 1ltsA1 ARG 146 HB2 0.07 0.01 0.22 -0.04 1.90 2.16 1ltsA1 ARG 146 HB3 -0.04 -0.11 0.08 -0.04 1.80 1.70 1ltsA1 ARG 146 HG2 0.01 0.08 -0.18 -0.04 1.67 1.54 1ltsA1 ARG 146 HG3 0.07 0.10 0.09 -0.04 1.67 1.89 1ltsA1 ARG 146 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 1ltsA1 ARG 146 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1ltsA1 ASP 147 H -0.10 0.34 0.13 -0.55 8.40 8.22 1ltsA1 ASP 147 HA -0.15 0.11 0.14 -0.75 4.63 3.97 1ltsA1 ASP 147 HB2 0.13 0.11 0.11 -0.04 2.71 3.02 1ltsA1 ASP 147 HB3 0.06 -0.08 0.08 -0.04 2.70 2.73 1ltsA1 ARG 148 H -0.00 0.10 -0.00 -0.55 8.46 8.00 1ltsA1 ARG 148 HA 0.01 0.10 0.46 -0.75 4.34 4.16 1ltsA1 ARG 148 HB2 0.01 -0.00 0.11 -0.04 1.90 1.97 1ltsA1 ARG 148 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1ltsA1 ARG 148 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 1ltsA1 ARG 148 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1ltsA1 ARG 148 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 1ltsA1 ARG 148 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1ltsA1 TYR 149 H 0.01 0.08 -0.34 -0.55 8.29 7.49 1ltsA1 TYR 149 HA -0.17 0.05 0.29 -0.75 4.56 3.97 1ltsA1 TYR 149 HB2 -0.22 -0.07 0.07 -0.04 3.06 2.81 1ltsA1 TYR 149 HB3 -0.48 0.10 0.14 -0.04 2.98 2.70 1ltsA1 TYR 149 HD2 -0.64 0.00 -0.01 -0.04 7.15 6.45 1ltsA1 TYR 149 HE2 -0.17 -0.00 -0.02 -0.04 6.85 6.61 1ltsA1 TYR 150 H -0.10 0.48 -0.02 -0.55 8.29 8.10 1ltsA1 TYR 150 HA -0.24 0.05 0.40 -0.75 4.56 4.02 1ltsA1 TYR 150 HB2 -0.14 0.06 0.06 -0.04 3.06 3.00 1ltsA1 TYR 150 HB3 0.03 0.03 0.05 -0.04 2.98 3.04 1ltsA1 TYR 150 HD2 -0.20 0.12 0.01 -0.04 7.15 7.04 1ltsA1 TYR 150 HE2 0.03 -0.04 -0.14 -0.04 6.85 6.65 1ltsA1 ARG 151 H -0.00 0.29 -0.47 -0.55 8.46 7.73 1ltsA1 ARG 151 HA 0.05 -0.01 0.22 -0.75 4.34 3.85 1ltsA1 ARG 151 HB2 0.04 0.21 0.16 -0.04 1.90 2.26 1ltsA1 ARG 151 HB3 -0.00 0.05 0.12 -0.04 1.80 1.92 1ltsA1 ARG 151 HG2 0.00 -0.00 -0.13 -0.04 1.67 1.50 1ltsA1 ARG 151 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 1ltsA1 ARG 151 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1ltsA1 ARG 151 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1ltsA1 ASN 152 H -0.07 0.16 -0.14 -0.55 8.53 7.94 1ltsA1 ASN 152 HA -0.03 0.15 0.88 -0.75 4.76 5.01 1ltsA1 ASN 152 HB2 -0.05 -0.05 0.00 -0.04 2.88 2.75 1ltsA1 ASN 152 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.72 1ltsA1 ASN 152 HD21 -0.14 0.00 0.06 -0.04 7.03 6.91 1ltsA1 ASN 152 HD22 -0.09 -0.05 -0.04 -0.04 7.74 7.52 1ltsA1 LEU 153 H -0.10 0.08 -0.08 -0.55 8.37 7.72 1ltsA1 LEU 153 HA -0.08 -0.09 0.18 -0.75 4.35 3.61 1ltsA1 LEU 153 HB2 -0.02 0.24 0.13 -0.04 1.64 1.94 1ltsA1 LEU 153 HB3 -0.08 -0.10 0.13 -0.04 1.64 1.55 1ltsA1 LEU 153 HG -0.36 0.19 0.17 -0.04 1.64 1.59 1ltsA1 LEU 153 HD13 -0.67 -0.04 -0.01 -0.04 0.93 0.17 1ltsA1 LEU 153 HD23 -0.22 -0.04 0.04 -0.04 0.89 0.63 1ltsA1 ASN 154 H -0.05 0.11 0.10 -0.55 8.53 8.14 1ltsA1 ASN 154 HA -0.02 0.16 0.53 -0.75 4.76 4.68 1ltsA1 ASN 154 HB2 -0.03 0.07 -0.11 -0.04 2.88 2.77 1ltsA1 ASN 154 HB3 -0.03 0.08 -0.03 -0.04 2.79 2.77 1ltsA1 ASN 154 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1ltsA1 ASN 154 HD22 -0.02 0.07 -0.02 -0.04 7.74 7.73 1ltsA1 ILE 155 H -0.04 0.08 0.02 -0.55 8.25 7.77 1ltsA1 ILE 155 HA -0.10 0.19 0.47 -0.75 4.18 3.98 1ltsA1 ILE 155 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 1ltsA1 ILE 155 HG12 -0.04 0.00 -0.05 -0.04 1.49 1.36 1ltsA1 ILE 155 HG13 -0.03 -0.10 -0.03 -0.04 1.21 1.00 1ltsA1 ILE 155 HG23 -0.04 0.08 -0.15 -0.04 0.93 0.78 1ltsA1 ILE 155 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1ltsA1 ALA 156 H -0.30 0.58 0.29 -0.55 8.40 8.42 1ltsA1 ALA 156 HA -0.16 0.06 0.54 -0.75 4.34 4.03 1ltsA1 ALA 156 HB3 -0.62 0.04 0.09 -0.04 1.41 0.89 1ltsA1 PRO 157 HA -0.03 0.07 0.63 -0.51 4.44 4.60 1ltsA1 PRO 157 HB2 -0.03 -0.11 0.05 -0.04 2.28 2.15 1ltsA1 PRO 157 HB3 -0.02 0.10 0.13 -0.04 2.02 2.18 1ltsA1 PRO 157 HG2 -0.02 -0.06 0.12 -0.04 2.03 2.03 1ltsA1 PRO 157 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 1ltsA1 PRO 157 HD2 -0.06 0.09 0.28 -0.04 3.68 3.95 1ltsA1 PRO 157 HD3 -0.05 0.27 0.16 -0.04 3.65 3.99 1ltsA1 ALA 158 H -0.05 0.18 0.14 -0.55 8.40 8.12 1ltsA1 ALA 158 HA -0.09 0.07 0.23 -0.75 4.34 3.79 1ltsA1 ALA 158 HB3 -0.15 0.04 0.03 -0.04 1.41 1.28 1ltsA1 GLU 159 H -0.18 0.05 -0.36 -0.55 8.60 7.57 1ltsA1 GLU 159 HA -0.49 0.06 0.20 -0.75 4.29 3.31 1ltsA1 GLU 159 HB2 -0.03 0.01 -0.00 -0.04 2.09 2.03 1ltsA1 GLU 159 HB3 0.04 0.07 0.02 -0.04 1.99 2.07 1ltsA1 GLU 159 HG2 0.06 0.05 0.01 -0.04 2.34 2.42 1ltsA1 GLU 159 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 1ltsA1 ASP 160 H -0.05 0.48 -0.26 -0.55 8.40 8.03 1ltsA1 ASP 160 HA 0.06 0.11 0.59 -0.75 4.63 4.65 1ltsA1 ASP 160 HB2 0.12 0.12 0.04 -0.04 2.71 2.94 1ltsA1 ASP 160 HB3 0.14 0.01 0.08 -0.04 2.70 2.88 1ltsA1 GLY 161 H -0.04 0.36 -0.24 -0.55 8.43 7.96 1ltsA1 GLY 161 HA2 -0.14 0.17 0.72 -0.51 4.01 4.25 1ltsA1 GLY 161 HA3 -0.13 -0.02 0.22 -0.51 4.01 3.58 1ltsA1 TYR 162 H -0.28 0.37 -0.13 -0.55 8.29 7.71 1ltsA1 TYR 162 HA 0.20 0.04 0.23 -0.75 4.56 4.28 1ltsA1 TYR 162 HB2 -0.36 0.08 0.04 -0.04 3.06 2.78 1ltsA1 TYR 162 HB3 0.18 -0.03 -0.06 -0.04 2.98 3.03 1ltsA1 TYR 162 HD2 -0.42 0.08 -0.00 -0.04 7.15 6.77 1ltsA1 TYR 162 HE2 -0.10 0.09 0.01 -0.04 6.85 6.81 1ltsA1 ARG 163 H 0.20 0.17 -0.33 -0.55 8.46 7.94 1ltsA1 ARG 163 HA 0.39 0.29 0.38 -0.75 4.34 4.65 1ltsA1 ARG 163 HB2 0.15 -0.03 0.08 -0.04 1.90 2.05 1ltsA1 ARG 163 HB3 0.24 0.02 0.11 -0.04 1.80 2.13 1ltsA1 ARG 163 HG2 0.13 -0.05 -0.13 -0.04 1.67 1.59 1ltsA1 ARG 163 HG3 0.11 -0.00 -0.24 -0.04 1.67 1.49 1ltsA1 ARG 163 HD2 0.10 -0.05 -0.01 -0.04 3.22 3.21 1ltsA1 ARG 163 HD3 0.15 -0.02 0.02 -0.04 3.22 3.32 1ltsA1 LEU 164 H 0.09 0.41 -0.60 -0.55 8.37 7.72 1ltsA1 LEU 164 HA 0.07 0.15 0.79 -0.75 4.35 4.60 1ltsA1 LEU 164 HB2 -0.23 0.11 0.09 -0.04 1.64 1.57 1ltsA1 LEU 164 HB3 -0.10 -0.10 0.11 -0.04 1.64 1.51 1ltsA1 LEU 164 HG 0.03 0.07 -0.02 -0.04 1.64 1.68 1ltsA1 LEU 164 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1ltsA1 LEU 164 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1ltsA1 ALA 165 H 0.12 0.47 -0.18 -0.55 8.40 8.26 1ltsA1 ALA 165 HA -0.27 -0.04 0.30 -0.75 4.34 3.58 1ltsA1 ALA 165 HB3 -0.53 0.02 0.05 -0.04 1.41 0.91 1ltsA1 GLY 166 H 0.15 0.25 -0.20 -0.55 8.43 8.08 1ltsA1 GLY 166 HA2 0.12 0.11 0.25 -0.51 4.01 3.99 1ltsA1 GLY 166 HA3 -0.02 -0.10 0.41 -0.51 4.01 3.78 1ltsA1 PHE 167 H -0.66 0.01 -0.30 -0.55 8.34 6.84 1ltsA1 PHE 167 HA -0.97 0.04 0.37 -0.75 4.62 3.30 1ltsA1 PHE 167 HB2 -1.54 0.01 -0.03 -0.04 3.15 1.55 1ltsA1 PHE 167 HB3 -1.19 -0.01 0.03 -0.04 3.06 1.85 1ltsA1 PHE 167 HD2 -2.32 0.04 -0.04 -0.04 7.28 4.92 1ltsA1 PHE 167 HE2 -1.49 0.07 -0.03 -0.04 7.38 5.89 1ltsA1 PHE 167 HZ -0.97 0.11 0.02 -0.04 7.32 6.44 1ltsA1 PRO 168 HA 0.17 0.18 0.44 -0.51 4.44 4.72 1ltsA1 PRO 168 HB2 0.10 -0.04 0.06 -0.04 2.28 2.36 1ltsA1 PRO 168 HB3 0.12 0.08 0.13 -0.04 2.02 2.30 1ltsA1 PRO 168 HG2 0.10 -0.08 0.04 -0.04 2.03 2.05 1ltsA1 PRO 168 HG3 0.17 0.08 0.06 -0.04 2.03 2.30 1ltsA1 PRO 168 HD2 -0.27 0.02 0.23 -0.04 3.68 3.63 1ltsA1 PRO 168 HD3 0.17 0.20 0.18 -0.04 3.65 4.16 1ltsA1 PRO 169 HA 0.21 0.06 0.35 -0.51 4.44 4.55 1ltsA1 PRO 169 HB2 0.03 0.05 0.09 -0.04 2.28 2.41 1ltsA1 PRO 169 HB3 0.02 0.23 0.24 -0.04 2.02 2.46 1ltsA1 PRO 169 HG2 0.06 -0.03 0.08 -0.04 2.03 2.10 1ltsA1 PRO 169 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 1ltsA1 PRO 169 HD2 0.10 0.05 0.22 -0.04 3.68 4.01 1ltsA1 PRO 169 HD3 0.11 0.20 0.21 -0.04 3.65 4.13 1ltsA1 ASP 170 H 0.11 0.06 -0.42 -0.55 8.40 7.60 1ltsA1 ASP 170 HA 0.06 0.18 0.63 -0.75 4.63 4.75 1ltsA1 ASP 170 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.76 1ltsA1 ASP 170 HB3 0.03 0.02 0.01 -0.04 2.70 2.71 1ltsA1 HIS 171 H 0.16 0.55 -0.29 -0.55 8.41 8.28 1ltsA1 HIS 171 HA -0.23 0.04 0.37 -0.75 4.63 4.05 1ltsA1 HIS 171 HB2 -0.32 0.10 0.06 -0.04 3.26 3.06 1ltsA1 HIS 171 HB3 -0.71 -0.05 -0.01 -0.04 3.20 2.39 1ltsA1 HIS 171 HD2 -0.36 0.04 0.04 -0.04 6.97 6.65 1ltsA1 HIS 171 HE1 -2.31 0.06 0.01 -0.04 7.75 5.46 1ltsA1 GLN 172 H -0.58 0.15 0.16 -0.55 8.47 7.65 1ltsA1 GLN 172 HA -0.11 0.12 0.30 -0.75 4.36 3.92 1ltsA1 GLN 172 HB2 -0.21 0.04 0.13 -0.04 2.15 2.08 1ltsA1 GLN 172 HB3 -0.26 -0.03 0.06 -0.04 2.02 1.74 1ltsA1 GLN 172 HG2 0.01 -0.01 -0.15 -0.04 2.40 2.22 1ltsA1 GLN 172 HG3 -0.03 0.02 0.02 -0.04 2.39 2.35 1ltsA1 GLN 172 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1ltsA1 GLN 172 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 1ltsA1 ALA 173 H -0.34 0.05 -0.27 -0.55 8.40 7.29 1ltsA1 ALA 173 HA -0.28 0.05 0.41 -0.75 4.34 3.76 1ltsA1 ALA 173 HB3 -2.48 0.02 0.01 -0.04 1.41 -1.09 1ltsA1 TRP 174 H -0.37 0.27 -0.30 -0.55 7.97 7.02 1ltsA1 TRP 174 HA 0.06 0.03 0.15 -0.75 4.62 4.11 1ltsA1 TRP 174 HB2 -0.07 0.16 -0.09 -0.04 3.23 3.19 1ltsA1 TRP 174 HB3 -0.00 0.01 -0.21 -0.04 3.23 2.99 1ltsA1 TRP 174 HD1 -0.04 0.03 -0.11 -0.04 7.22 7.06 1ltsA1 TRP 174 HE1 0.01 0.36 -0.32 -0.04 10.20 10.20 1ltsA1 TRP 174 HE3 0.19 0.02 -0.22 -0.04 7.59 7.55 1ltsA1 TRP 174 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 1ltsA1 TRP 174 HZ3 0.31 0.12 -0.16 -0.04 7.13 7.35 1ltsA1 TRP 174 HH2 0.10 0.03 -0.00 -0.04 7.19 7.27 1ltsA1 ARG 175 H 0.09 0.47 -0.56 -0.55 8.46 7.90 1ltsA1 ARG 175 HA 0.10 0.14 0.84 -0.75 4.34 4.66 1ltsA1 ARG 175 HB2 0.04 0.09 0.05 -0.04 1.90 2.03 1ltsA1 ARG 175 HB3 0.04 -0.06 0.13 -0.04 1.80 1.87 1ltsA1 ARG 175 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 1ltsA1 ARG 175 HG3 0.08 -0.02 -0.15 -0.04 1.67 1.54 1ltsA1 ARG 175 HD2 0.10 -0.06 -0.17 -0.04 3.22 3.05 1ltsA1 ARG 175 HD3 0.02 -0.06 -0.14 -0.04 3.22 2.99 1ltsA1 GLU 176 H 0.18 0.60 -0.02 -0.55 8.60 8.81 1ltsA1 GLU 176 HA 0.06 0.18 0.98 -0.75 4.29 4.76 1ltsA1 GLU 176 HB2 0.13 -0.07 0.14 -0.04 2.09 2.24 1ltsA1 GLU 176 HB3 0.11 0.01 -0.11 -0.04 1.99 1.96 1ltsA1 GLU 176 HG2 0.28 0.15 0.16 -0.04 2.34 2.89 1ltsA1 GLU 176 HG3 0.57 0.06 -0.20 -0.04 2.34 2.74 1ltsA1 GLU 177 H 0.01 0.14 0.15 -0.55 8.60 8.35 1ltsA1 GLU 177 HA -0.19 0.00 0.53 -0.75 4.29 3.88 1ltsA1 GLU 177 HB2 -0.06 0.00 0.15 -0.04 2.09 2.14 1ltsA1 GLU 177 HB3 -0.11 0.04 -0.01 -0.04 1.99 1.88 1ltsA1 GLU 177 HG2 -0.16 0.00 -0.02 -0.04 2.34 2.12 1ltsA1 GLU 177 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1ltsA1 PRO 178 HA -0.25 -0.01 0.38 -0.51 4.44 4.05 1ltsA1 PRO 178 HB2 -0.57 0.05 0.05 -0.04 2.28 1.77 1ltsA1 PRO 178 HB3 -0.35 0.01 0.07 -0.04 2.02 1.71 1ltsA1 PRO 178 HG2 -2.11 0.08 0.05 -0.04 2.03 0.01 1ltsA1 PRO 178 HG3 -1.00 0.04 0.06 -0.04 2.03 1.09 1ltsA1 PRO 178 HD2 -2.18 0.11 0.35 -0.04 3.68 1.92 1ltsA1 PRO 178 HD3 -0.71 0.08 0.08 -0.04 3.65 3.07 1ltsA1 TRP 179 H -0.45 0.26 0.02 -0.55 7.97 7.25 1ltsA1 TRP 179 HA 0.20 0.02 0.09 -0.75 4.62 4.18 1ltsA1 TRP 179 HB2 0.05 0.25 -0.13 -0.04 3.23 3.37 1ltsA1 TRP 179 HB3 0.26 0.00 -0.09 -0.04 3.23 3.36 1ltsA1 TRP 179 HD1 0.17 0.07 0.04 -0.04 7.22 7.45 1ltsA1 TRP 179 HE1 0.21 0.50 0.12 -0.04 10.20 10.99 1ltsA1 TRP 179 HE3 -0.08 0.24 -0.18 -0.04 7.59 7.52 1ltsA1 TRP 179 HZ2 0.16 -0.01 -0.50 -0.04 7.44 7.04 1ltsA1 TRP 179 HZ3 0.05 -0.02 -0.08 -0.04 7.13 7.04 1ltsA1 TRP 179 HH2 -0.03 -0.19 -0.00 -0.04 7.19 6.93 1ltsA1 ILE 180 H 0.13 0.41 -0.26 -0.55 8.25 7.98 1ltsA1 ILE 180 HA 0.22 0.27 0.26 -0.75 4.18 4.18 1ltsA1 ILE 180 HB -0.18 -0.03 -0.25 -0.04 1.89 1.39 1ltsA1 ILE 180 HG12 -0.11 0.15 -0.85 -0.04 1.49 0.64 1ltsA1 ILE 180 HG13 -0.61 -0.16 -0.19 -0.04 1.21 0.21 1ltsA1 ILE 180 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 1ltsA1 ILE 180 HD13 -0.31 0.00 -0.16 -0.04 0.88 0.36 1ltsA1 HIS 181 H -0.12 0.25 -0.27 -0.55 8.41 7.72 1ltsA1 HIS 181 HA -0.04 0.08 0.38 -0.75 4.63 4.29 1ltsA1 HIS 181 HB2 -0.15 0.12 0.03 -0.04 3.26 3.22 1ltsA1 HIS 181 HB3 -0.21 -0.03 0.14 -0.04 3.20 3.06 1ltsA1 HIS 181 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 1ltsA1 HIS 181 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 1ltsA1 HIS 182 H 0.29 0.53 -0.61 -0.55 8.41 8.07 1ltsA1 HIS 182 HA 0.15 0.09 0.63 -0.75 4.63 4.76 1ltsA1 HIS 182 HB2 0.39 0.03 -0.16 -0.04 3.26 3.48 1ltsA1 HIS 182 HB3 0.28 -0.12 0.05 -0.04 3.20 3.37 1ltsA1 HIS 182 HD2 0.18 -0.01 0.03 -0.04 6.97 7.13 1ltsA1 HIS 182 HE1 0.20 -0.08 -0.05 -0.04 7.75 7.77 1ltsA1 ALA 183 H 0.12 0.27 0.01 -0.55 8.40 8.25 1ltsA1 ALA 183 HA -0.39 0.03 0.41 -0.75 4.34 3.63 1ltsA1 ALA 183 HB3 -0.16 0.01 0.15 -0.04 1.41 1.37 1ltsA1 PRO 184 HA -0.11 0.04 0.51 -0.51 4.44 4.37 1ltsA1 PRO 184 HB2 -0.22 0.02 -0.05 -0.04 2.28 1.98 1ltsA1 PRO 184 HB3 -0.08 -0.02 0.15 -0.04 2.02 2.02 1ltsA1 PRO 184 HG2 -0.08 -0.02 0.13 -0.04 2.03 2.01 1ltsA1 PRO 184 HG3 -0.02 0.16 0.21 -0.04 2.03 2.34 1ltsA1 PRO 184 HD2 -1.35 -0.01 0.18 -0.04 3.68 2.46 1ltsA1 PRO 184 HD3 -0.33 0.29 0.35 -0.04 3.65 3.91 1ltsA1 GLN 185 H -0.08 0.10 0.15 -0.55 8.47 8.08 1ltsA1 GLN 185 HA -0.09 0.06 0.54 -0.75 4.36 4.11 1ltsA1 GLN 185 HB2 -0.05 -0.02 0.20 -0.04 2.15 2.24 1ltsA1 GLN 185 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1ltsA1 GLN 185 HG2 -0.04 0.01 0.08 -0.04 2.40 2.41 1ltsA1 GLN 185 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 1ltsA1 GLN 185 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1ltsA1 GLN 185 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 1ltsA1 GLY 186 H -0.12 0.20 0.25 -0.55 8.43 8.22 1ltsA1 GLY 186 HA2 -0.07 -0.01 0.26 -0.51 4.01 3.67 1ltsA1 GLY 186 HA3 -0.08 0.10 0.42 -0.51 4.01 3.94 1ltsA1 CYS 187 H -0.29 0.44 -0.06 -0.55 8.50 8.04 1ltsA1 CYS 187 HA -0.24 0.07 0.85 -0.75 4.58 4.50 1ltsA1 CYS 187 HB2 -1.23 0.05 0.02 -0.04 2.97 1.77 1ltsA1 CYS 187 HB3 -2.21 -0.02 -0.03 -0.04 2.97 0.66 1ltsA1 GLY 188 H 0.00 0.64 0.17 -0.55 8.43 8.69 1ltsA1 GLY 188 HA2 0.09 0.06 0.13 -0.51 4.01 3.78 1ltsA1 GLY 188 HA3 0.08 0.14 0.00 -0.51 4.01 3.72