============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 8 1.000 51.779 23.104 43.942 -99.200 -91.000 PHE 34 1.000 48.189 19.960 37.698 -99.200 -91.000 PHE 40 1.000 46.201 10.540 59.609 -99.200 -91.000 TYR 70 0.840 43.691 19.871 50.581 -99.200 -91.000 HIS 78 0.900 38.237 25.829 60.342 -99.200 -91.000 TYR 81 0.840 45.162 22.549 63.596 -99.200 -91.000 PHE 85 1.000 50.021 23.092 58.811 -99.200 -91.000 HIS 91 0.900 51.141 27.785 48.142 -99.200 -91.000 TYR 96 0.840 30.867 26.550 55.046 -99.200 -91.000 PHE 102 1.000 36.410 42.291 59.127 -99.200 -91.000 TRP 109 1.040 41.750 36.790 53.790 -99.200 -91.000 TRP6 109 1.020 41.940 35.454 51.848 -99.200 -91.000 HIS 120 0.900 39.912 27.777 47.762 -99.200 -91.000 HIS 123 0.900 32.788 30.230 51.469 -99.200 -91.000 PHE 131 1.000 25.037 30.411 44.107 -99.200 -91.000 PHE 133 1.000 15.896 26.777 40.061 -99.200 -91.000 PHE 150 1.000 20.355 24.297 56.135 -99.200 -91.000 PHE 160 1.000 31.161 21.440 64.451 -99.200 -91.000 PHE 162 1.000 25.872 34.200 66.849 -99.200 -91.000 PHE 165 1.000 31.703 34.430 62.676 -99.200 -91.000 TRP 173 1.040 23.657 29.183 48.328 -99.200 -91.000 TRP6 173 1.020 21.594 28.047 48.128 -99.200 -91.000 PHE 178 1.000 19.259 38.040 45.769 -99.200 -91.000 TYR 196 0.840 13.857 26.658 68.613 -99.200 -91.000 TRP 213 1.040 20.765 33.482 57.083 -99.200 -91.000 TRP6 213 1.020 22.872 34.141 57.939 -99.200 -91.000 TYR 226 0.840 11.400 25.330 55.293 -99.200 -91.000 PHE 229 1.000 15.941 34.105 47.114 -99.200 -91.000 PHE 231 1.000 13.792 37.148 41.878 -99.200 -91.000 PHE 249 1.000 33.124 18.882 50.469 -99.200 -91.000 PHE 256 1.000 44.714 24.956 47.685 -99.200 -91.000 HIS 278 0.900 29.414 42.489 52.639 -99.200 -91.000 HIS 291 0.900 26.800 35.929 71.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lc3A1 MET 2 HA -0.01 -0.07 0.17 -0.75 4.52 3.86 1lc3A1 MET 2 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.07 1lc3A1 MET 2 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.99 1lc3A1 MET 2 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.55 1lc3A1 MET 2 HG3 -0.01 -0.01 -0.28 -0.04 2.56 2.22 1lc3A1 MET 2 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.97 1lc3A1 ILE 3 H -0.01 0.12 0.07 -0.55 8.25 7.88 1lc3A1 ILE 3 HA -0.01 0.17 0.84 -0.75 4.18 4.43 1lc3A1 ILE 3 HB -0.01 -0.03 0.15 -0.04 1.89 1.96 1lc3A1 ILE 3 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.44 1lc3A1 ILE 3 HG13 -0.01 -0.05 -0.10 -0.04 1.21 1.00 1lc3A1 ILE 3 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1lc3A1 ILE 3 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 1lc3A1 THR 4 H -0.01 0.29 0.11 -0.55 8.28 8.12 1lc3A1 THR 4 HA -0.01 0.15 0.89 -0.75 4.39 4.66 1lc3A1 THR 4 HB -0.01 0.00 0.01 -0.04 4.32 4.28 1lc3A1 THR 4 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 1lc3A1 ASN 5 H -0.02 0.18 0.08 -0.55 8.53 8.22 1lc3A1 ASN 5 HA -0.02 0.10 0.76 -0.75 4.76 4.85 1lc3A1 ASN 5 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 1lc3A1 ASN 5 HB3 -0.03 0.13 0.02 -0.04 2.79 2.87 1lc3A1 ASN 5 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1lc3A1 ASN 5 HD22 -0.01 0.00 0.02 -0.04 7.74 7.70 1lc3A1 SER 6 H -0.03 0.14 0.16 -0.55 8.46 8.18 1lc3A1 SER 6 HA -0.04 0.02 0.42 -0.75 4.49 4.13 1lc3A1 SER 6 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1lc3A1 SER 6 HB3 -0.03 0.09 0.10 -0.04 3.93 4.04 1lc3A1 GLY 7 H -0.05 0.10 0.18 -0.55 8.43 8.11 1lc3A1 GLY 7 HA2 -0.11 0.19 0.71 -0.51 4.01 4.29 1lc3A1 GLY 7 HA3 -0.07 -0.02 0.35 -0.51 4.01 3.76 1lc3A1 LYS 8 H -0.06 -0.11 -0.20 -0.55 8.42 7.49 1lc3A1 LYS 8 HA 0.02 0.19 0.53 -0.75 4.32 4.31 1lc3A1 LYS 8 HB2 0.00 -0.08 -0.20 -0.04 1.87 1.55 1lc3A1 LYS 8 HB3 0.07 0.02 -0.49 -0.04 1.79 1.35 1lc3A1 LYS 8 HG2 -0.03 0.24 -0.21 -0.04 1.46 1.42 1lc3A1 LYS 8 HG3 -0.04 -0.21 -0.04 -0.04 1.46 1.13 1lc3A1 LYS 8 HD2 -0.01 -0.10 -0.17 -0.04 1.69 1.37 1lc3A1 LYS 8 HD3 0.00 0.16 -0.32 -0.04 1.68 1.48 1lc3A1 LYS 8 HE2 -0.08 0.07 0.01 -0.04 2.99 2.95 1lc3A1 LYS 8 HE3 -0.05 -0.15 -0.03 -0.04 2.99 2.73 1lc3A1 PHE 9 H 0.36 0.68 0.31 -0.55 8.34 9.14 1lc3A1 PHE 9 HA 0.05 0.15 0.70 -0.75 4.62 4.77 1lc3A1 PHE 9 HB2 0.07 -0.05 0.16 -0.04 3.15 3.29 1lc3A1 PHE 9 HB3 0.08 -0.03 -0.05 -0.04 3.06 3.02 1lc3A1 PHE 9 HD2 0.10 0.10 0.09 -0.04 7.28 7.53 1lc3A1 PHE 9 HE2 0.03 -0.00 0.01 -0.04 7.38 7.38 1lc3A1 PHE 9 HZ -0.05 0.14 -0.01 -0.04 7.32 7.35 1lc3A1 GLY 10 H 0.11 0.23 0.23 -0.55 8.43 8.46 1lc3A1 GLY 10 HA2 0.05 0.19 0.73 -0.51 4.01 4.46 1lc3A1 GLY 10 HA3 0.05 0.39 0.55 -0.51 4.01 4.49 1lc3A1 VAL 11 H -0.01 0.70 0.45 -0.55 8.24 8.83 1lc3A1 VAL 11 HA -0.07 0.34 1.13 -0.75 4.13 4.77 1lc3A1 VAL 11 HB -0.18 -0.06 -0.03 -0.04 2.12 1.80 1lc3A1 VAL 11 HG13 -0.76 -0.03 -0.31 -0.04 0.97 -0.17 1lc3A1 VAL 11 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.68 1lc3A1 VAL 12 H -0.16 0.63 0.35 -0.55 8.24 8.50 1lc3A1 VAL 12 HA -0.07 0.29 0.98 -0.75 4.13 4.58 1lc3A1 VAL 12 HB -0.02 0.04 -0.11 -0.04 2.12 1.99 1lc3A1 VAL 12 HG13 -0.16 0.05 0.00 -0.04 0.97 0.82 1lc3A1 VAL 12 HG23 -0.01 -0.02 -0.32 -0.04 0.95 0.55 1lc3A1 VAL 13 H -0.02 0.53 0.36 -0.55 8.24 8.56 1lc3A1 VAL 13 HA -0.07 0.13 0.94 -0.75 4.13 4.38 1lc3A1 VAL 13 HB 0.04 -0.02 0.13 -0.04 2.12 2.22 1lc3A1 VAL 13 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 1lc3A1 VAL 13 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.72 1lc3A1 VAL 14 H -0.12 0.89 0.40 -0.55 8.24 8.85 1lc3A1 VAL 14 HA -0.08 0.10 0.97 -0.75 4.13 4.37 1lc3A1 VAL 14 HB -0.36 -0.06 0.26 -0.04 2.12 1.92 1lc3A1 VAL 14 HG13 -0.83 -0.03 -0.12 -0.04 0.97 -0.04 1lc3A1 VAL 14 HG23 -0.33 0.04 -0.15 -0.04 0.95 0.47 1lc3A1 GLY 15 H 0.01 0.74 0.25 -0.55 8.43 8.89 1lc3A1 GLY 15 HA2 0.02 -0.09 0.42 -0.51 4.01 3.86 1lc3A1 GLY 15 HA3 -0.01 0.07 0.58 -0.51 4.01 4.14 1lc3A1 VAL 16 H -0.01 0.11 0.04 -0.55 8.24 7.83 1lc3A1 VAL 16 HA -0.08 0.19 0.96 -0.75 4.13 4.44 1lc3A1 VAL 16 HB -0.15 -0.02 0.14 -0.04 2.12 2.04 1lc3A1 VAL 16 HG13 -0.23 0.03 -0.10 -0.04 0.97 0.62 1lc3A1 VAL 16 HG23 -0.30 0.02 -0.25 -0.04 0.95 0.38 1lc3A1 GLY 17 H -0.03 0.13 -0.27 -0.55 8.43 7.71 1lc3A1 GLY 17 HA2 -0.02 0.27 0.76 -0.51 4.01 4.51 1lc3A1 GLY 17 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 1lc3A1 ARG 18 H -0.01 0.18 0.13 -0.55 8.46 8.21 1lc3A1 ARG 18 HA -0.06 0.15 0.37 -0.75 4.34 4.04 1lc3A1 ARG 18 HB2 -0.03 0.05 0.15 -0.04 1.90 2.03 1lc3A1 ARG 18 HB3 -0.04 -0.04 0.15 -0.04 1.80 1.82 1lc3A1 ARG 18 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.62 1lc3A1 ARG 18 HG3 -0.09 -0.02 -0.14 -0.04 1.67 1.37 1lc3A1 ARG 18 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 1lc3A1 ARG 18 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.16 1lc3A1 ALA 19 H -0.07 0.14 -0.01 -0.55 8.40 7.91 1lc3A1 ALA 19 HA -0.31 0.07 0.40 -0.75 4.34 3.75 1lc3A1 ALA 19 HB3 -0.11 0.06 0.08 -0.04 1.41 1.39 1lc3A1 GLY 20 H -0.07 0.01 -0.30 -0.55 8.43 7.51 1lc3A1 GLY 20 HA2 -0.06 0.06 0.34 -0.51 4.01 3.84 1lc3A1 GLY 20 HA3 -0.07 0.26 0.34 -0.51 4.01 4.02 1lc3A1 SER 21 H -0.10 0.49 -0.33 -0.55 8.46 7.98 1lc3A1 SER 21 HA -0.10 0.04 0.38 -0.75 4.49 4.05 1lc3A1 SER 21 HB2 -0.09 0.09 0.11 -0.04 3.95 4.03 1lc3A1 SER 21 HB3 -0.08 -0.03 -0.03 -0.04 3.93 3.75 1lc3A1 VAL 22 H -0.15 0.47 -0.17 -0.55 8.24 7.84 1lc3A1 VAL 22 HA -0.10 0.03 0.45 -0.75 4.13 3.75 1lc3A1 VAL 22 HB -0.41 0.12 0.17 -0.04 2.12 1.96 1lc3A1 VAL 22 HG13 -0.37 -0.03 -0.12 -0.04 0.97 0.41 1lc3A1 VAL 22 HG23 -0.21 0.03 0.03 -0.04 0.95 0.77 1lc3A1 ARG 23 H -0.12 0.57 -0.15 -0.55 8.46 8.21 1lc3A1 ARG 23 HA 0.03 -0.02 0.35 -0.75 4.34 3.94 1lc3A1 ARG 23 HB2 0.03 0.10 0.08 -0.04 1.90 2.08 1lc3A1 ARG 23 HB3 0.25 0.00 -0.07 -0.04 1.80 1.94 1lc3A1 ARG 23 HG2 -0.12 0.17 -0.02 -0.04 1.67 1.66 1lc3A1 ARG 23 HG3 -0.01 -0.03 -0.12 -0.04 1.67 1.47 1lc3A1 ARG 23 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 1lc3A1 ARG 23 HD3 -0.02 -0.07 -0.13 -0.04 3.22 2.96 1lc3A1 LEU 24 H -0.04 0.56 -0.19 -0.55 8.37 8.15 1lc3A1 LEU 24 HA -0.01 0.04 0.37 -0.75 4.35 4.00 1lc3A1 LEU 24 HB2 -0.07 0.08 0.13 -0.04 1.64 1.74 1lc3A1 LEU 24 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 1lc3A1 LEU 24 HG -0.05 0.09 0.00 -0.04 1.64 1.64 1lc3A1 LEU 24 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.52 1lc3A1 LEU 24 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1lc3A1 ARG 25 H -0.03 0.50 -0.21 -0.55 8.46 8.17 1lc3A1 ARG 25 HA -0.01 0.03 0.36 -0.75 4.34 3.97 1lc3A1 ARG 25 HB2 -0.03 0.03 0.11 -0.04 1.90 1.98 1lc3A1 ARG 25 HB3 -0.02 0.09 0.20 -0.04 1.80 2.02 1lc3A1 ARG 25 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 1lc3A1 ARG 25 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 1lc3A1 ARG 25 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1lc3A1 ARG 25 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1lc3A1 ASP 26 H 0.01 0.59 -0.12 -0.55 8.40 8.33 1lc3A1 ASP 26 HA 0.04 -0.02 0.41 -0.75 4.63 4.31 1lc3A1 ASP 26 HB2 0.07 0.12 0.07 -0.04 2.71 2.93 1lc3A1 ASP 26 HB3 0.09 -0.04 -0.05 -0.04 2.70 2.66 1lc3A1 LEU 27 H 0.04 0.51 -0.30 -0.55 8.37 8.08 1lc3A1 LEU 27 HA 0.07 0.02 0.38 -0.75 4.35 4.06 1lc3A1 LEU 27 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 1lc3A1 LEU 27 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 1lc3A1 LEU 27 HG 0.10 0.03 -0.04 -0.04 1.64 1.70 1lc3A1 LEU 27 HD13 -0.17 -0.04 -0.17 -0.04 0.93 0.51 1lc3A1 LEU 27 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1lc3A1 LYS 28 H 0.02 0.33 -0.54 -0.55 8.42 7.69 1lc3A1 LYS 28 HA 0.02 0.13 0.62 -0.75 4.32 4.33 1lc3A1 LYS 28 HB2 0.01 0.09 0.07 -0.04 1.87 2.01 1lc3A1 LYS 28 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 1lc3A1 LYS 28 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 1lc3A1 LYS 28 HG3 0.01 0.29 0.03 -0.04 1.46 1.75 1lc3A1 LYS 28 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 1lc3A1 LYS 28 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 1lc3A1 LYS 28 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.90 1lc3A1 LYS 28 HE3 -0.00 0.06 -0.15 -0.04 2.99 2.85 1lc3A1 ASP 29 H 0.04 0.28 -0.26 -0.55 8.40 7.92 1lc3A1 ASP 29 HA 0.03 0.08 0.44 -0.75 4.63 4.42 1lc3A1 ASP 29 HB2 0.04 0.01 0.17 -0.04 2.71 2.88 1lc3A1 ASP 29 HB3 0.05 0.08 0.12 -0.04 2.70 2.91 1lc3A1 PRO 30 HA 0.02 0.14 0.48 -0.51 4.44 4.57 1lc3A1 PRO 30 HB2 0.02 -0.02 0.06 -0.04 2.28 2.31 1lc3A1 PRO 30 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1lc3A1 PRO 30 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 1lc3A1 PRO 30 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 1lc3A1 PRO 30 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 1lc3A1 PRO 30 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 1lc3A1 ARG 31 H 0.05 0.08 -0.32 -0.55 8.46 7.72 1lc3A1 ARG 31 HA 0.06 0.10 0.40 -0.75 4.34 4.15 1lc3A1 ARG 31 HB2 0.06 -0.02 -0.01 -0.04 1.90 1.89 1lc3A1 ARG 31 HB3 0.07 0.03 0.05 -0.04 1.80 1.91 1lc3A1 ARG 31 HG2 0.05 0.05 0.00 -0.04 1.67 1.73 1lc3A1 ARG 31 HG3 0.04 -0.05 0.00 -0.04 1.67 1.63 1lc3A1 ARG 31 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1lc3A1 ARG 31 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1lc3A1 SER 32 H 0.06 0.54 -0.55 -0.55 8.46 7.97 1lc3A1 SER 32 HA 0.13 0.10 0.78 -0.75 4.49 4.75 1lc3A1 SER 32 HB2 0.06 0.31 -0.07 -0.04 3.95 4.21 1lc3A1 SER 32 HB3 0.09 -0.06 0.06 -0.04 3.93 3.98 1lc3A1 ALA 33 H 0.04 0.24 -0.14 -0.55 8.40 8.00 1lc3A1 ALA 33 HA 0.02 0.20 0.37 -0.75 4.34 4.17 1lc3A1 ALA 33 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1lc3A1 ALA 34 H -0.04 0.12 -0.16 -0.55 8.40 7.77 1lc3A1 ALA 34 HA -0.21 0.10 0.42 -0.75 4.34 3.90 1lc3A1 ALA 34 HB3 -0.46 -0.00 0.03 -0.04 1.41 0.93 1lc3A1 PHE 35 H 0.11 0.10 -0.24 -0.55 8.34 7.76 1lc3A1 PHE 35 HA 0.10 0.29 1.11 -0.75 4.62 5.37 1lc3A1 PHE 35 HB2 0.08 -0.01 -0.02 -0.04 3.15 3.15 1lc3A1 PHE 35 HB3 0.19 0.01 0.07 -0.04 3.06 3.29 1lc3A1 PHE 35 HD2 0.08 0.05 -0.06 -0.04 7.28 7.31 1lc3A1 PHE 35 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 1lc3A1 PHE 35 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1lc3A1 LEU 36 H 0.14 0.45 0.07 -0.55 8.37 8.49 1lc3A1 LEU 36 HA 0.20 0.27 1.11 -0.75 4.35 5.17 1lc3A1 LEU 36 HB2 0.11 0.10 0.07 -0.04 1.64 1.88 1lc3A1 LEU 36 HB3 0.09 -0.05 -0.04 -0.04 1.64 1.59 1lc3A1 LEU 36 HG 0.22 -0.13 -0.27 -0.04 1.64 1.42 1lc3A1 LEU 36 HD13 0.19 -0.03 -0.08 -0.04 0.93 0.97 1lc3A1 LEU 36 HD23 0.17 0.03 -0.13 -0.04 0.89 0.92 1lc3A1 ASN 37 H 0.08 0.69 0.20 -0.55 8.53 8.95 1lc3A1 ASN 37 HA 0.02 0.16 0.86 -0.75 4.76 5.05 1lc3A1 ASN 37 HB2 0.02 0.02 -0.23 -0.04 2.88 2.65 1lc3A1 ASN 37 HB3 0.03 -0.00 -0.09 -0.04 2.79 2.69 1lc3A1 ASN 37 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.89 1lc3A1 ASN 37 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 1lc3A1 LEU 38 H 0.01 0.22 0.06 -0.55 8.37 8.11 1lc3A1 LEU 38 HA -0.04 0.05 0.63 -0.75 4.35 4.24 1lc3A1 LEU 38 HB2 -0.02 0.01 0.03 -0.04 1.64 1.63 1lc3A1 LEU 38 HB3 0.00 0.02 0.12 -0.04 1.64 1.75 1lc3A1 LEU 38 HG 0.02 -0.00 -0.28 -0.04 1.64 1.34 1lc3A1 LEU 38 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1lc3A1 LEU 38 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1lc3A1 ILE 39 H -0.03 0.63 0.47 -0.55 8.25 8.77 1lc3A1 ILE 39 HA -0.00 0.12 0.66 -0.75 4.18 4.21 1lc3A1 ILE 39 HB -0.01 0.01 -0.03 -0.04 1.89 1.83 1lc3A1 ILE 39 HG12 0.00 0.00 0.13 -0.04 1.49 1.58 1lc3A1 ILE 39 HG13 0.01 0.05 -0.19 -0.04 1.21 1.03 1lc3A1 ILE 39 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1lc3A1 ILE 39 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 1lc3A1 GLY 40 H -0.01 0.32 0.30 -0.55 8.43 8.50 1lc3A1 GLY 40 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1lc3A1 GLY 40 HA3 -0.07 0.15 0.49 -0.51 4.01 4.07 1lc3A1 PHE 41 H -0.37 0.54 0.31 -0.55 8.34 8.26 1lc3A1 PHE 41 HA -0.05 0.13 0.98 -0.75 4.62 4.92 1lc3A1 PHE 41 HB2 -0.04 0.07 0.05 -0.04 3.15 3.19 1lc3A1 PHE 41 HB3 -0.04 -0.01 -0.15 -0.04 3.06 2.82 1lc3A1 PHE 41 HD2 -0.02 0.01 -0.45 -0.04 7.28 6.78 1lc3A1 PHE 41 HE2 -0.01 0.04 -0.25 -0.04 7.38 7.12 1lc3A1 PHE 41 HZ -0.00 -0.06 -0.41 -0.04 7.32 6.81 1lc3A1 VAL 42 H 0.11 0.67 0.36 -0.55 8.24 8.83 1lc3A1 VAL 42 HA -0.03 0.33 0.94 -0.75 4.13 4.61 1lc3A1 VAL 42 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 1lc3A1 VAL 42 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.85 1lc3A1 VAL 42 HG23 0.08 0.08 -0.22 -0.04 0.95 0.85 1lc3A1 SER 43 H 0.08 0.41 0.22 -0.55 8.46 8.62 1lc3A1 SER 43 HA 0.13 -0.00 0.79 -0.75 4.49 4.65 1lc3A1 SER 43 HB2 0.32 0.07 -0.15 -0.04 3.95 4.15 1lc3A1 SER 43 HB3 0.27 0.15 0.02 -0.04 3.93 4.33 1lc3A1 ARG 44 H 0.10 0.09 0.17 -0.55 8.46 8.26 1lc3A1 ARG 44 HA 0.07 0.16 0.62 -0.75 4.34 4.44 1lc3A1 ARG 44 HB2 0.07 -0.05 0.11 -0.04 1.90 1.98 1lc3A1 ARG 44 HB3 0.05 0.07 0.11 -0.04 1.80 1.98 1lc3A1 ARG 44 HG2 0.08 0.07 0.03 -0.04 1.67 1.81 1lc3A1 ARG 44 HG3 0.16 -0.07 -0.05 -0.04 1.67 1.66 1lc3A1 ARG 44 HD2 0.04 0.04 0.01 -0.04 3.22 3.28 1lc3A1 ARG 44 HD3 0.09 0.04 -0.01 -0.04 3.22 3.30 1lc3A1 ARG 45 H 0.08 -0.09 -0.18 -0.55 8.46 7.71 1lc3A1 ARG 45 HA 0.04 0.22 0.73 -0.75 4.34 4.58 1lc3A1 ARG 45 HB2 0.06 -0.07 -0.00 -0.04 1.90 1.85 1lc3A1 ARG 45 HB3 0.04 0.08 -0.05 -0.04 1.80 1.83 1lc3A1 ARG 45 HG2 0.03 0.09 -0.02 -0.04 1.67 1.72 1lc3A1 ARG 45 HG3 0.04 -0.11 -0.11 -0.04 1.67 1.44 1lc3A1 ARG 45 HD2 0.02 0.07 -0.04 -0.04 3.22 3.24 1lc3A1 ARG 45 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 1lc3A1 GLU 46 H 0.04 0.19 0.05 -0.55 8.60 8.33 1lc3A1 GLU 46 HA 0.05 0.12 0.67 -0.75 4.29 4.38 1lc3A1 GLU 46 HB2 0.03 0.01 0.20 -0.04 2.09 2.28 1lc3A1 GLU 46 HB3 0.03 0.05 0.08 -0.04 1.99 2.10 1lc3A1 GLU 46 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1lc3A1 GLU 46 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1lc3A1 LEU 47 H 0.12 0.26 -0.03 -0.55 8.37 8.17 1lc3A1 LEU 47 HA 0.07 0.19 0.65 -0.75 4.35 4.51 1lc3A1 LEU 47 HB2 0.38 -0.03 -0.06 -0.04 1.64 1.89 1lc3A1 LEU 47 HB3 0.14 0.13 -0.02 -0.04 1.64 1.85 1lc3A1 LEU 47 HG 0.12 -0.08 -0.24 -0.04 1.64 1.40 1lc3A1 LEU 47 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1lc3A1 LEU 47 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1lc3A1 GLY 48 H 0.08 0.03 -0.02 -0.55 8.43 7.97 1lc3A1 GLY 48 HA2 0.00 0.00 0.38 -0.51 4.01 3.88 1lc3A1 GLY 48 HA3 0.04 0.18 0.50 -0.51 4.01 4.22 1lc3A1 SER 49 H 0.16 0.62 -0.45 -0.55 8.46 8.24 1lc3A1 SER 49 HA 0.29 0.08 0.43 -0.75 4.49 4.54 1lc3A1 SER 49 HB2 0.10 0.15 -0.17 -0.04 3.95 3.99 1lc3A1 SER 49 HB3 0.05 0.06 -0.15 -0.04 3.93 3.85 1lc3A1 LEU 50 H 0.25 0.79 0.03 -0.55 8.37 8.89 1lc3A1 LEU 50 HA 0.01 0.09 0.72 -0.75 4.35 4.41 1lc3A1 LEU 50 HB2 -0.12 0.00 0.09 -0.04 1.64 1.57 1lc3A1 LEU 50 HB3 -0.13 -0.02 0.01 -0.04 1.64 1.47 1lc3A1 LEU 50 HG -0.55 -0.06 -0.40 -0.04 1.64 0.59 1lc3A1 LEU 50 HD13 -0.63 -0.02 -0.10 -0.04 0.93 0.14 1lc3A1 LEU 50 HD23 -0.09 0.10 -0.01 -0.04 0.89 0.85 1lc3A1 ASP 51 H 0.02 0.16 0.02 -0.55 8.40 8.04 1lc3A1 ASP 51 HA 0.01 0.06 0.30 -0.75 4.63 4.24 1lc3A1 ASP 51 HB2 0.01 0.26 0.04 -0.04 2.71 2.97 1lc3A1 ASP 51 HB3 0.01 -0.11 0.26 -0.04 2.70 2.82 1lc3A1 GLU 52 H 0.02 0.13 0.18 -0.55 8.60 8.38 1lc3A1 GLU 52 HA 0.03 0.15 0.52 -0.75 4.29 4.23 1lc3A1 GLU 52 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 1lc3A1 GLU 52 HB3 0.01 -0.04 0.07 -0.04 1.99 2.00 1lc3A1 GLU 52 HG2 0.02 0.06 -0.20 -0.04 2.34 2.18 1lc3A1 GLU 52 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1lc3A1 VAL 53 H 0.07 0.40 -0.33 -0.55 8.24 7.83 1lc3A1 VAL 53 HA 0.07 0.18 0.67 -0.75 4.13 4.30 1lc3A1 VAL 53 HB 0.17 -0.01 0.09 -0.04 2.12 2.32 1lc3A1 VAL 53 HG13 0.21 0.03 -0.22 -0.04 0.97 0.95 1lc3A1 VAL 53 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1lc3A1 ARG 54 H 0.02 0.26 0.18 -0.55 8.46 8.37 1lc3A1 ARG 54 HA 0.00 0.13 0.73 -0.75 4.34 4.45 1lc3A1 ARG 54 HB2 -0.07 0.07 0.13 -0.04 1.90 1.99 1lc3A1 ARG 54 HB3 -0.02 0.01 0.09 -0.04 1.80 1.85 1lc3A1 ARG 54 HG2 -0.03 0.08 0.20 -0.04 1.67 1.88 1lc3A1 ARG 54 HG3 -0.09 -0.07 -0.14 -0.04 1.67 1.34 1lc3A1 ARG 54 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 1lc3A1 ARG 54 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.20 1lc3A1 GLN 55 H -0.23 0.61 0.24 -0.55 8.47 8.54 1lc3A1 GLN 55 HA -1.44 0.16 0.74 -0.75 4.36 3.06 1lc3A1 GLN 55 HB2 -0.51 -0.12 -0.18 -0.04 2.15 1.30 1lc3A1 GLN 55 HB3 -0.23 0.02 0.08 -0.04 2.02 1.85 1lc3A1 GLN 55 HG2 -0.22 0.02 -0.20 -0.04 2.40 1.96 1lc3A1 GLN 55 HG3 -0.53 0.09 0.05 -0.04 2.39 1.96 1lc3A1 GLN 55 HE21 0.06 0.42 0.11 -0.04 6.97 7.52 1lc3A1 GLN 55 HE22 0.00 -0.03 0.08 -0.04 7.69 7.71 1lc3A1 ILE 56 H -0.36 0.72 0.35 -0.55 8.25 8.41 1lc3A1 ILE 56 HA -0.11 0.14 0.84 -0.75 4.18 4.29 1lc3A1 ILE 56 HB -0.08 -0.03 -0.11 -0.04 1.89 1.63 1lc3A1 ILE 56 HG12 -0.08 0.05 -0.18 -0.04 1.49 1.24 1lc3A1 ILE 56 HG13 -0.16 -0.01 -0.47 -0.04 1.21 0.54 1lc3A1 ILE 56 HG23 -0.03 0.05 -0.14 -0.04 0.93 0.77 1lc3A1 ILE 56 HD13 -0.04 0.03 -0.26 -0.04 0.88 0.57 1lc3A1 SER 57 H -0.04 0.14 0.12 -0.55 8.46 8.13 1lc3A1 SER 57 HA -0.01 0.12 0.51 -0.75 4.49 4.35 1lc3A1 SER 57 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 1lc3A1 SER 57 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 1lc3A1 LEU 58 H 0.03 0.17 0.18 -0.55 8.37 8.20 1lc3A1 LEU 58 HA 0.08 0.13 0.37 -0.75 4.35 4.18 1lc3A1 LEU 58 HB2 0.12 -0.00 0.10 -0.04 1.64 1.82 1lc3A1 LEU 58 HB3 0.04 -0.04 0.12 -0.04 1.64 1.72 1lc3A1 LEU 58 HG -0.04 0.06 -0.26 -0.04 1.64 1.36 1lc3A1 LEU 58 HD13 0.09 0.01 -0.02 -0.04 0.93 0.96 1lc3A1 LEU 58 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 1lc3A1 GLU 59 H -0.01 0.04 -0.12 -0.55 8.60 7.97 1lc3A1 GLU 59 HA -0.05 0.14 0.34 -0.75 4.29 3.97 1lc3A1 GLU 59 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1lc3A1 GLU 59 HB3 -0.02 -0.09 0.05 -0.04 1.99 1.90 1lc3A1 GLU 59 HG2 -0.02 0.04 -0.27 -0.04 2.34 2.05 1lc3A1 GLU 59 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.31 1lc3A1 ASP 60 H -0.01 -0.03 -0.31 -0.55 8.40 7.51 1lc3A1 ASP 60 HA -0.01 0.10 0.39 -0.75 4.63 4.36 1lc3A1 ASP 60 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.68 1lc3A1 ASP 60 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.69 1lc3A1 ALA 61 H 0.02 0.45 -0.31 -0.55 8.40 8.01 1lc3A1 ALA 61 HA 0.06 0.02 0.32 -0.75 4.34 3.99 1lc3A1 ALA 61 HB3 0.17 0.00 -0.05 -0.04 1.41 1.49 1lc3A1 LEU 62 H -0.06 0.40 -0.20 -0.55 8.37 7.96 1lc3A1 LEU 62 HA -0.11 0.10 0.36 -0.75 4.35 3.94 1lc3A1 LEU 62 HB2 -0.12 0.03 0.07 -0.04 1.64 1.58 1lc3A1 LEU 62 HB3 -0.16 0.04 -0.00 -0.04 1.64 1.48 1lc3A1 LEU 62 HG -0.37 0.08 -0.01 -0.04 1.64 1.29 1lc3A1 LEU 62 HD13 -0.18 -0.05 -0.10 -0.04 0.93 0.55 1lc3A1 LEU 62 HD23 -0.90 0.03 -0.20 -0.04 0.89 -0.22 1lc3A1 ARG 63 H -0.02 0.15 -0.36 -0.55 8.46 7.68 1lc3A1 ARG 63 HA -0.01 0.14 0.55 -0.75 4.34 4.26 1lc3A1 ARG 63 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1lc3A1 ARG 63 HB3 -0.01 -0.07 -0.01 -0.04 1.80 1.67 1lc3A1 ARG 63 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 1lc3A1 ARG 63 HG3 -0.02 -0.12 -0.04 -0.04 1.67 1.45 1lc3A1 ARG 63 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1lc3A1 ARG 63 HD3 -0.02 0.11 -0.01 -0.04 3.22 3.26 1lc3A1 SER 64 H 0.01 0.46 -0.08 -0.55 8.46 8.31 1lc3A1 SER 64 HA 0.01 -0.10 0.40 -0.75 4.49 4.04 1lc3A1 SER 64 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1lc3A1 SER 64 HB3 0.04 0.14 0.13 -0.04 3.93 4.19 1lc3A1 GLN 65 H 0.01 0.05 0.22 -0.55 8.47 8.21 1lc3A1 GLN 65 HA 0.02 0.31 0.56 -0.75 4.36 4.50 1lc3A1 GLN 65 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 1lc3A1 GLN 65 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 1lc3A1 GLN 65 HG2 0.01 -0.02 0.07 -0.04 2.40 2.41 1lc3A1 GLN 65 HG3 0.01 0.12 0.13 -0.04 2.39 2.60 1lc3A1 GLN 65 HE21 0.00 -0.06 0.03 -0.04 6.97 6.90 1lc3A1 GLN 65 HE22 0.01 0.09 0.05 -0.04 7.69 7.79 1lc3A1 GLU 66 H 0.02 -0.04 -0.22 -0.55 8.60 7.81 1lc3A1 GLU 66 HA 0.01 0.18 0.60 -0.75 4.29 4.33 1lc3A1 GLU 66 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 1lc3A1 GLU 66 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1lc3A1 GLU 66 HG2 0.01 -0.08 -0.05 -0.04 2.34 2.18 1lc3A1 GLU 66 HG3 0.01 0.03 -0.33 -0.04 2.34 2.00 1lc3A1 ILE 67 H 0.04 0.25 -0.46 -0.55 8.25 7.52 1lc3A1 ILE 67 HA 0.05 0.01 0.68 -0.75 4.18 4.17 1lc3A1 ILE 67 HB 0.08 0.29 0.06 -0.04 1.89 2.28 1lc3A1 ILE 67 HG12 0.02 -0.04 -0.25 -0.04 1.49 1.18 1lc3A1 ILE 67 HG13 0.03 -0.14 -0.22 -0.04 1.21 0.84 1lc3A1 ILE 67 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.70 1lc3A1 ILE 67 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 1lc3A1 ASP 68 H 0.11 0.48 0.35 -0.55 8.40 8.80 1lc3A1 ASP 68 HA 0.13 0.32 0.94 -0.75 4.63 5.27 1lc3A1 ASP 68 HB2 0.35 -0.09 0.10 -0.04 2.71 3.03 1lc3A1 ASP 68 HB3 0.37 0.01 0.15 -0.04 2.70 3.19 1lc3A1 VAL 69 H 0.11 0.42 0.31 -0.55 8.24 8.53 1lc3A1 VAL 69 HA 0.20 0.29 0.96 -0.75 4.13 4.83 1lc3A1 VAL 69 HB 0.11 -0.03 -0.07 -0.04 2.12 2.09 1lc3A1 VAL 69 HG13 0.37 -0.04 -0.31 -0.04 0.97 0.94 1lc3A1 VAL 69 HG23 0.23 -0.01 -0.26 -0.04 0.95 0.88 1lc3A1 ALA 70 H 0.01 0.71 0.29 -0.55 8.40 8.86 1lc3A1 ALA 70 HA -0.30 0.21 1.03 -0.75 4.34 4.52 1lc3A1 ALA 70 HB3 -0.89 0.00 -0.04 -0.04 1.41 0.44 1lc3A1 TYR 71 H -0.13 0.68 0.36 -0.55 8.29 8.65 1lc3A1 TYR 71 HA -0.26 0.23 0.93 -0.75 4.56 4.72 1lc3A1 TYR 71 HB2 -0.14 -0.03 0.22 -0.04 3.06 3.06 1lc3A1 TYR 71 HB3 -0.16 -0.06 -0.04 -0.04 2.98 2.68 1lc3A1 TYR 71 HD2 -0.16 -0.00 -0.28 -0.04 7.15 6.66 1lc3A1 TYR 71 HE2 -0.06 0.03 -0.15 -0.04 6.85 6.63 1lc3A1 ILE 72 H -0.19 0.88 0.37 -0.55 8.25 8.76 1lc3A1 ILE 72 HA -0.22 0.07 0.88 -0.75 4.18 4.16 1lc3A1 ILE 72 HB -0.26 -0.02 0.26 -0.04 1.89 1.83 1lc3A1 ILE 72 HG12 -0.19 0.13 -0.14 -0.04 1.49 1.25 1lc3A1 ILE 72 HG13 -0.06 0.01 -0.14 -0.04 1.21 0.98 1lc3A1 ILE 72 HG23 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1lc3A1 ILE 72 HD13 -0.31 0.01 -0.22 -0.04 0.88 0.32 1lc3A1 CYS 73 H -0.12 0.76 0.37 -0.55 8.50 8.96 1lc3A1 CYS 73 HA -0.07 0.14 0.87 -0.75 4.58 4.77 1lc3A1 CYS 73 HB2 -0.05 0.28 0.02 -0.04 2.97 3.18 1lc3A1 CYS 73 HB3 -0.06 -0.29 0.03 -0.04 2.97 2.62 1lc3A1 SER 74 H 0.03 0.08 -0.03 -0.55 8.46 8.00 1lc3A1 SER 74 HA 0.06 -0.05 0.51 -0.75 4.49 4.26 1lc3A1 SER 74 HB2 0.19 -0.10 0.11 -0.04 3.95 4.11 1lc3A1 SER 74 HB3 0.14 -0.02 0.01 -0.04 3.93 4.02 1lc3A1 GLU 75 H -0.02 0.03 0.12 -0.55 8.60 8.18 1lc3A1 GLU 75 HA -0.19 0.11 0.41 -0.75 4.29 3.86 1lc3A1 GLU 75 HB2 -0.75 0.07 0.03 -0.04 2.09 1.41 1lc3A1 GLU 75 HB3 -0.34 -0.03 0.11 -0.04 1.99 1.70 1lc3A1 GLU 75 HG2 -0.21 -0.12 -0.15 -0.04 2.34 1.82 1lc3A1 GLU 75 HG3 -0.26 0.03 0.03 -0.04 2.34 2.11 1lc3A1 SER 76 H -0.34 0.12 0.18 -0.55 8.46 7.88 1lc3A1 SER 76 HA -1.24 0.16 0.29 -0.75 4.49 2.95 1lc3A1 SER 76 HB2 -0.14 -0.03 0.01 -0.04 3.95 3.74 1lc3A1 SER 76 HB3 -0.14 -0.00 -0.09 -0.04 3.93 3.65 1lc3A1 SER 77 H -0.25 0.54 -0.10 -0.55 8.46 8.11 1lc3A1 SER 77 HA -0.13 0.00 0.31 -0.75 4.49 3.92 1lc3A1 SER 77 HB2 -0.09 -0.03 0.12 -0.04 3.95 3.90 1lc3A1 SER 77 HB3 -0.12 0.12 0.10 -0.04 3.93 3.99 1lc3A1 SER 78 H -0.12 0.52 -0.44 -0.55 8.46 7.87 1lc3A1 SER 78 HA -0.08 0.17 0.86 -0.75 4.49 4.69 1lc3A1 SER 78 HB2 -0.15 -0.04 0.09 -0.04 3.95 3.81 1lc3A1 SER 78 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.79 1lc3A1 HIS 79 H 0.00 0.54 -0.17 -0.55 8.41 8.24 1lc3A1 HIS 79 HA 0.13 -0.03 0.32 -0.75 4.63 4.29 1lc3A1 HIS 79 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 1lc3A1 HIS 79 HB3 0.02 0.11 0.03 -0.04 3.20 3.32 1lc3A1 HIS 79 HD2 0.07 -0.23 -0.33 -0.04 6.97 6.44 1lc3A1 HIS 79 HE1 -0.02 0.04 -0.35 -0.04 7.75 7.38 1lc3A1 GLU 80 H 0.07 0.15 -0.09 -0.55 8.60 8.18 1lc3A1 GLU 80 HA 0.03 0.10 0.35 -0.75 4.29 4.02 1lc3A1 GLU 80 HB2 0.01 -0.06 0.12 -0.04 2.09 2.11 1lc3A1 GLU 80 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1lc3A1 GLU 80 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 1lc3A1 GLU 80 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.26 1lc3A1 ASP 81 H -0.02 0.13 -0.25 -0.55 8.40 7.72 1lc3A1 ASP 81 HA -0.03 0.06 0.37 -0.75 4.63 4.28 1lc3A1 ASP 81 HB2 -0.09 -0.01 0.08 -0.04 2.71 2.65 1lc3A1 ASP 81 HB3 -0.19 0.07 0.09 -0.04 2.70 2.63 1lc3A1 TYR 82 H 0.09 0.44 -0.14 -0.55 8.29 8.12 1lc3A1 TYR 82 HA 0.11 0.02 0.40 -0.75 4.56 4.33 1lc3A1 TYR 82 HB2 0.09 0.13 0.13 -0.04 3.06 3.37 1lc3A1 TYR 82 HB3 0.17 -0.01 -0.07 -0.04 2.98 3.02 1lc3A1 TYR 82 HD2 0.14 0.04 -0.09 -0.04 7.15 7.20 1lc3A1 TYR 82 HE2 0.07 -0.06 -0.06 -0.04 6.85 6.76 1lc3A1 ILE 83 H 0.16 0.72 -0.04 -0.55 8.25 8.53 1lc3A1 ILE 83 HA 0.11 0.02 0.34 -0.75 4.18 3.91 1lc3A1 ILE 83 HB 0.01 0.05 0.09 -0.04 1.89 2.00 1lc3A1 ILE 83 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.29 1lc3A1 ILE 83 HG13 0.03 0.13 0.08 -0.04 1.21 1.41 1lc3A1 ILE 83 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1lc3A1 ILE 83 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.63 1lc3A1 ARG 84 H 0.05 0.55 -0.14 -0.55 8.46 8.36 1lc3A1 ARG 84 HA 0.01 0.02 0.36 -0.75 4.34 3.98 1lc3A1 ARG 84 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 1lc3A1 ARG 84 HB3 0.00 0.06 0.11 -0.04 1.80 1.94 1lc3A1 ARG 84 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 1lc3A1 ARG 84 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 1lc3A1 ARG 84 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1lc3A1 ARG 84 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1lc3A1 GLN 85 H 0.04 0.49 -0.14 -0.55 8.47 8.32 1lc3A1 GLN 85 HA -0.05 0.02 0.37 -0.75 4.36 3.94 1lc3A1 GLN 85 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 1lc3A1 GLN 85 HB3 -0.20 -0.03 -0.03 -0.04 2.02 1.73 1lc3A1 GLN 85 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.28 1lc3A1 GLN 85 HG3 -0.03 0.24 0.08 -0.04 2.39 2.64 1lc3A1 GLN 85 HE21 -0.08 -0.08 -0.07 -0.04 6.97 6.69 1lc3A1 GLN 85 HE22 -0.10 0.01 -0.15 -0.04 7.69 7.41 1lc3A1 PHE 86 H 0.20 0.52 -0.16 -0.55 8.34 8.35 1lc3A1 PHE 86 HA 0.02 0.09 0.47 -0.75 4.62 4.44 1lc3A1 PHE 86 HB2 0.02 0.06 0.06 -0.04 3.15 3.25 1lc3A1 PHE 86 HB3 0.02 0.07 -0.14 -0.04 3.06 2.98 1lc3A1 PHE 86 HD2 0.04 0.16 -0.09 -0.04 7.28 7.35 1lc3A1 PHE 86 HE2 -0.02 -0.02 -0.19 -0.04 7.38 7.11 1lc3A1 PHE 86 HZ -0.02 -0.10 -0.14 -0.04 7.32 7.02 1lc3A1 LEU 87 H 0.11 0.56 -0.09 -0.55 8.37 8.40 1lc3A1 LEU 87 HA 0.06 0.25 0.46 -0.75 4.35 4.36 1lc3A1 LEU 87 HB2 0.02 0.01 0.10 -0.04 1.64 1.74 1lc3A1 LEU 87 HB3 0.02 -0.02 -0.13 -0.04 1.64 1.46 1lc3A1 LEU 87 HG 0.03 0.05 0.01 -0.04 1.64 1.69 1lc3A1 LEU 87 HD13 -0.06 -0.07 -0.10 -0.04 0.93 0.67 1lc3A1 LEU 87 HD23 0.02 0.05 -0.06 -0.04 0.89 0.87 1lc3A1 GLN 88 H 0.01 0.56 -0.13 -0.55 8.47 8.36 1lc3A1 GLN 88 HA 0.00 0.01 0.38 -0.75 4.36 4.00 1lc3A1 GLN 88 HB2 -0.03 0.09 0.11 -0.04 2.15 2.28 1lc3A1 GLN 88 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.92 1lc3A1 GLN 88 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 1lc3A1 GLN 88 HG3 -0.00 0.28 0.11 -0.04 2.39 2.74 1lc3A1 GLN 88 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.80 1lc3A1 GLN 88 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 1lc3A1 ALA 89 H -0.01 0.26 -0.45 -0.55 8.40 7.65 1lc3A1 ALA 89 HA -0.02 0.02 0.52 -0.75 4.34 4.10 1lc3A1 ALA 89 HB3 -0.06 0.04 0.14 -0.04 1.41 1.49 1lc3A1 GLY 90 H 0.02 0.38 -0.60 -0.55 8.43 7.68 1lc3A1 GLY 90 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1lc3A1 GLY 90 HA3 -0.00 0.05 0.57 -0.51 4.01 4.11 1lc3A1 LYS 91 H 0.08 0.50 0.05 -0.55 8.42 8.49 1lc3A1 LYS 91 HA 0.01 0.28 0.91 -0.75 4.32 4.77 1lc3A1 LYS 91 HB2 0.28 -0.09 -0.11 -0.04 1.87 1.91 1lc3A1 LYS 91 HB3 0.14 -0.06 -0.26 -0.04 1.79 1.57 1lc3A1 LYS 91 HG2 0.28 -0.17 -0.31 -0.04 1.46 1.22 1lc3A1 LYS 91 HG3 0.13 0.18 -0.29 -0.04 1.46 1.44 1lc3A1 LYS 91 HD2 0.09 0.06 -0.60 -0.04 1.69 1.19 1lc3A1 LYS 91 HD3 0.20 -0.12 -0.15 -0.04 1.68 1.57 1lc3A1 LYS 91 HE2 0.05 0.23 0.03 -0.04 2.99 3.26 1lc3A1 LYS 91 HE3 0.18 -0.13 -0.06 -0.04 2.99 2.94 1lc3A1 HIS 92 H 0.09 0.67 0.38 -0.55 8.41 9.00 1lc3A1 HIS 92 HA 0.10 0.06 0.62 -0.75 4.63 4.66 1lc3A1 HIS 92 HB2 0.16 -0.04 0.17 -0.04 3.26 3.52 1lc3A1 HIS 92 HB3 0.18 -0.06 0.12 -0.04 3.20 3.40 1lc3A1 HIS 92 HD2 0.17 0.06 0.10 -0.04 6.97 7.25 1lc3A1 HIS 92 HE1 0.04 0.15 0.14 -0.04 7.75 8.04 1lc3A1 VAL 93 H 0.24 0.75 0.36 -0.55 8.24 9.04 1lc3A1 VAL 93 HA 0.03 0.26 1.16 -0.75 4.13 4.83 1lc3A1 VAL 93 HB -0.01 -0.04 0.10 -0.04 2.12 2.13 1lc3A1 VAL 93 HG13 -0.09 -0.05 -0.24 -0.04 0.97 0.54 1lc3A1 VAL 93 HG23 0.06 0.06 -0.31 -0.04 0.95 0.72 1lc3A1 LEU 94 H -0.17 0.72 0.40 -0.55 8.37 8.77 1lc3A1 LEU 94 HA -0.30 0.21 0.93 -0.75 4.35 4.43 1lc3A1 LEU 94 HB2 -1.81 0.04 -0.02 -0.04 1.64 -0.19 1lc3A1 LEU 94 HB3 -0.76 -0.02 0.15 -0.04 1.64 0.97 1lc3A1 LEU 94 HG -0.28 0.03 -0.08 -0.04 1.64 1.27 1lc3A1 LEU 94 HD13 -0.97 -0.01 -0.12 -0.04 0.93 -0.21 1lc3A1 LEU 94 HD23 -0.54 -0.03 -0.44 -0.04 0.89 -0.15 1lc3A1 VAL 95 H -0.19 0.72 0.36 -0.55 8.24 8.58 1lc3A1 VAL 95 HA -0.27 0.18 1.05 -0.75 4.13 4.33 1lc3A1 VAL 95 HB -0.21 -0.01 -0.10 -0.04 2.12 1.76 1lc3A1 VAL 95 HG13 -0.15 -0.00 -0.08 -0.04 0.97 0.70 1lc3A1 VAL 95 HG23 -0.47 0.10 -0.03 -0.04 0.95 0.51 1lc3A1 GLU 96 H -0.28 0.50 0.23 -0.55 8.60 8.51 1lc3A1 GLU 96 HA -0.13 -0.08 0.57 -0.75 4.29 3.90 1lc3A1 GLU 96 HB2 -0.05 0.11 0.03 -0.04 2.09 2.15 1lc3A1 GLU 96 HB3 -0.13 -0.05 0.09 -0.04 1.99 1.86 1lc3A1 GLU 96 HG2 -0.14 0.23 0.11 -0.04 2.34 2.50 1lc3A1 GLU 96 HG3 -0.07 -0.08 0.04 -0.04 2.34 2.19 1lc3A1 TYR 97 H -0.13 0.10 0.19 -0.55 8.29 7.89 1lc3A1 TYR 97 HA -0.01 -0.08 0.33 -0.75 4.56 4.05 1lc3A1 TYR 97 HB2 -0.06 -0.06 0.10 -0.04 3.06 3.00 1lc3A1 TYR 97 HB3 -0.56 0.25 0.17 -0.04 2.98 2.80 1lc3A1 TYR 97 HD2 -0.10 0.17 -0.15 -0.04 7.15 7.03 1lc3A1 TYR 97 HE2 -0.03 0.06 -0.01 -0.04 6.85 6.83 1lc3A1 PRO 98 HA 0.31 -0.05 0.40 -0.51 4.44 4.59 1lc3A1 PRO 98 HB2 0.38 0.16 0.05 -0.04 2.28 2.82 1lc3A1 PRO 98 HB3 0.39 0.09 0.11 -0.04 2.02 2.56 1lc3A1 PRO 98 HG2 0.14 -0.02 -0.03 -0.04 2.03 2.08 1lc3A1 PRO 98 HG3 0.29 0.00 -0.12 -0.04 2.03 2.16 1lc3A1 PRO 98 HD2 0.14 0.06 0.44 -0.04 3.68 4.27 1lc3A1 PRO 98 HD3 0.34 0.13 -0.02 -0.04 3.65 4.06 1lc3A1 MET 99 H 0.20 0.08 0.09 -0.55 8.47 8.29 1lc3A1 MET 99 HA 0.11 0.17 0.28 -0.75 4.52 4.33 1lc3A1 MET 99 HB2 -0.04 0.03 -0.05 -0.04 2.15 2.06 1lc3A1 MET 99 HB3 0.03 0.01 0.01 -0.04 2.03 2.04 1lc3A1 MET 99 HG2 0.20 -0.05 0.05 -0.04 2.63 2.79 1lc3A1 MET 99 HG3 0.12 -0.03 -0.14 -0.04 2.56 2.47 1lc3A1 MET 99 HE3 -0.43 0.01 -0.10 -0.04 2.10 1.54 1lc3A1 THR 100 H 0.19 0.16 -0.19 -0.55 8.28 7.90 1lc3A1 THR 100 HA 0.06 0.19 0.54 -0.75 4.39 4.42 1lc3A1 THR 100 HB 0.01 -0.12 0.12 -0.04 4.32 4.29 1lc3A1 THR 100 HG23 0.03 0.01 -0.36 -0.04 1.22 0.86 1lc3A1 LEU 101 H -0.10 0.18 0.05 -0.55 8.37 7.95 1lc3A1 LEU 101 HA -1.02 0.19 0.72 -0.75 4.35 3.48 1lc3A1 LEU 101 HB2 -0.23 0.03 0.03 -0.04 1.64 1.43 1lc3A1 LEU 101 HB3 -0.50 -0.03 0.15 -0.04 1.64 1.22 1lc3A1 LEU 101 HG -0.15 0.05 -0.35 -0.04 1.64 1.14 1lc3A1 LEU 101 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.58 1lc3A1 LEU 101 HD23 -0.14 0.04 -0.16 -0.04 0.89 0.58 1lc3A1 SER 102 H -0.01 0.14 -0.24 -0.55 8.46 7.80 1lc3A1 SER 102 HA 0.08 0.20 0.72 -0.75 4.49 4.73 1lc3A1 SER 102 HB2 -0.02 0.21 -0.07 -0.04 3.95 4.03 1lc3A1 SER 102 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.87 1lc3A1 PHE 103 H 0.35 0.26 0.09 -0.55 8.34 8.48 1lc3A1 PHE 103 HA 0.17 0.10 0.35 -0.75 4.62 4.49 1lc3A1 PHE 103 HB2 0.13 0.11 0.01 -0.04 3.15 3.35 1lc3A1 PHE 103 HB3 0.09 -0.03 0.12 -0.04 3.06 3.21 1lc3A1 PHE 103 HD2 0.08 -0.04 -0.14 -0.04 7.28 7.14 1lc3A1 PHE 103 HE2 0.06 0.09 -0.03 -0.04 7.38 7.46 1lc3A1 PHE 103 HZ 0.05 0.05 -0.04 -0.04 7.32 7.33 1lc3A1 ALA 104 H 0.21 0.13 -0.05 -0.55 8.40 8.15 1lc3A1 ALA 104 HA -0.06 0.13 0.38 -0.75 4.34 4.04 1lc3A1 ALA 104 HB3 0.08 0.04 0.04 -0.04 1.41 1.52 1lc3A1 ALA 105 H 0.03 0.01 -0.40 -0.55 8.40 7.49 1lc3A1 ALA 105 HA -0.00 0.11 0.39 -0.75 4.34 4.09 1lc3A1 ALA 105 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 1lc3A1 ALA 106 H 0.01 0.42 -0.23 -0.55 8.40 8.05 1lc3A1 ALA 106 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1lc3A1 ALA 106 HB3 0.12 0.03 0.05 -0.04 1.41 1.57 1lc3A1 GLN 107 H -0.17 0.48 -0.16 -0.55 8.47 8.07 1lc3A1 GLN 107 HA 0.08 0.02 0.37 -0.75 4.36 4.08 1lc3A1 GLN 107 HB2 -0.11 0.14 0.16 -0.04 2.15 2.29 1lc3A1 GLN 107 HB3 -0.05 -0.00 -0.01 -0.04 2.02 1.92 1lc3A1 GLN 107 HG2 -0.34 -0.02 0.01 -0.04 2.40 2.01 1lc3A1 GLN 107 HG3 -0.90 0.10 -0.00 -0.04 2.39 1.55 1lc3A1 GLN 107 HE21 0.17 0.01 -0.03 -0.04 6.97 7.08 1lc3A1 GLN 107 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1lc3A1 GLU 108 H -0.01 0.44 -0.20 -0.55 8.60 8.29 1lc3A1 GLU 108 HA 0.03 0.03 0.38 -0.75 4.29 3.98 1lc3A1 GLU 108 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 1lc3A1 GLU 108 HB3 -0.00 0.11 0.15 -0.04 1.99 2.22 1lc3A1 GLU 108 HG2 0.01 0.00 -0.23 -0.04 2.34 2.08 1lc3A1 GLU 108 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 1lc3A1 LEU 109 H -0.02 0.48 -0.17 -0.55 8.37 8.12 1lc3A1 LEU 109 HA -0.04 0.05 0.43 -0.75 4.35 4.04 1lc3A1 LEU 109 HB2 -0.20 0.06 0.08 -0.04 1.64 1.53 1lc3A1 LEU 109 HB3 -0.20 -0.01 -0.05 -0.04 1.64 1.34 1lc3A1 LEU 109 HG -0.04 0.19 0.03 -0.04 1.64 1.78 1lc3A1 LEU 109 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.69 1lc3A1 LEU 109 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 1lc3A1 TRP 110 H 0.13 0.52 -0.13 -0.55 7.97 7.94 1lc3A1 TRP 110 HA 0.03 0.05 0.46 -0.75 4.62 4.40 1lc3A1 TRP 110 HB2 -0.02 0.10 0.15 -0.04 3.23 3.42 1lc3A1 TRP 110 HB3 0.01 -0.01 -0.00 -0.04 3.23 3.18 1lc3A1 TRP 110 HD1 -0.04 0.06 -0.19 -0.04 7.22 7.02 1lc3A1 TRP 110 HE1 0.03 -0.10 -0.08 -0.04 10.20 10.00 1lc3A1 TRP 110 HE3 0.04 0.02 0.06 -0.04 7.59 7.67 1lc3A1 TRP 110 HZ2 0.04 -0.09 -0.04 -0.04 7.44 7.31 1lc3A1 TRP 110 HZ3 0.06 0.07 0.10 -0.04 7.13 7.32 1lc3A1 TRP 110 HH2 0.06 0.01 0.04 -0.04 7.19 7.26 1lc3A1 GLU 111 H 0.17 0.46 -0.19 -0.55 8.60 8.50 1lc3A1 GLU 111 HA 0.12 0.02 0.43 -0.75 4.29 4.10 1lc3A1 GLU 111 HB2 0.06 0.14 0.17 -0.04 2.09 2.41 1lc3A1 GLU 111 HB3 0.06 -0.03 0.02 -0.04 1.99 2.00 1lc3A1 GLU 111 HG2 0.07 -0.05 0.02 -0.04 2.34 2.34 1lc3A1 GLU 111 HG3 0.10 0.27 0.11 -0.04 2.34 2.78 1lc3A1 LEU 112 H 0.05 0.52 -0.11 -0.55 8.37 8.28 1lc3A1 LEU 112 HA 0.03 0.01 0.40 -0.75 4.35 4.05 1lc3A1 LEU 112 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 1lc3A1 LEU 112 HB3 0.00 0.06 0.14 -0.04 1.64 1.80 1lc3A1 LEU 112 HG 0.01 0.05 -0.28 -0.04 1.64 1.37 1lc3A1 LEU 112 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1lc3A1 LEU 112 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1lc3A1 ALA 113 H 0.04 0.51 -0.23 -0.55 8.40 8.18 1lc3A1 ALA 113 HA 0.04 0.04 0.35 -0.75 4.34 4.02 1lc3A1 ALA 113 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 1lc3A1 ALA 114 H 0.13 0.43 -0.21 -0.55 8.40 8.20 1lc3A1 ALA 114 HA 0.10 0.04 0.43 -0.75 4.34 4.16 1lc3A1 ALA 114 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1lc3A1 GLN 115 H 0.06 0.50 -0.12 -0.55 8.47 8.37 1lc3A1 GLN 115 HA 0.04 -0.03 0.39 -0.75 4.36 4.00 1lc3A1 GLN 115 HB2 0.04 -0.06 0.12 -0.04 2.15 2.20 1lc3A1 GLN 115 HB3 0.03 0.17 0.21 -0.04 2.02 2.39 1lc3A1 GLN 115 HG2 0.02 0.07 -0.27 -0.04 2.40 2.18 1lc3A1 GLN 115 HG3 0.02 -0.08 0.02 -0.04 2.39 2.31 1lc3A1 GLN 115 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1lc3A1 GLN 115 HE22 0.01 0.06 -0.09 -0.04 7.69 7.63 1lc3A1 LYS 116 H 0.04 0.49 -0.19 -0.55 8.42 8.20 1lc3A1 LYS 116 HA 0.02 0.07 0.56 -0.75 4.32 4.21 1lc3A1 LYS 116 HB2 0.02 -0.03 0.03 -0.04 1.87 1.85 1lc3A1 LYS 116 HB3 0.00 0.02 0.11 -0.04 1.79 1.89 1lc3A1 LYS 116 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 1lc3A1 LYS 116 HG3 0.01 0.09 -0.12 -0.04 1.46 1.40 1lc3A1 LYS 116 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.53 1lc3A1 LYS 116 HD3 0.01 -0.11 -0.03 -0.04 1.68 1.51 1lc3A1 LYS 116 HE2 0.00 0.17 0.05 -0.04 2.99 3.17 1lc3A1 LYS 116 HE3 0.00 0.00 0.06 -0.04 2.99 3.01 1lc3A1 GLY 117 H 0.05 0.28 -0.57 -0.55 8.43 7.64 1lc3A1 GLY 117 HA2 0.07 -0.03 0.32 -0.51 4.01 3.86 1lc3A1 GLY 117 HA3 0.05 -0.02 0.38 -0.51 4.01 3.92 1lc3A1 ARG 118 H 0.07 0.49 -0.08 -0.55 8.46 8.39 1lc3A1 ARG 118 HA 0.11 0.20 0.90 -0.75 4.34 4.80 1lc3A1 ARG 118 HB2 0.02 -0.02 -0.09 -0.04 1.90 1.77 1lc3A1 ARG 118 HB3 0.08 -0.05 -0.16 -0.04 1.80 1.62 1lc3A1 ARG 118 HG2 -0.13 0.21 -0.91 -0.04 1.67 0.80 1lc3A1 ARG 118 HG3 -0.67 -0.08 -0.21 -0.04 1.67 0.67 1lc3A1 ARG 118 HD2 -0.05 -0.06 -0.23 -0.04 3.22 2.84 1lc3A1 ARG 118 HD3 -0.13 0.18 -0.39 -0.04 3.22 2.84 1lc3A1 VAL 119 H 0.88 0.16 0.15 -0.55 8.24 8.88 1lc3A1 VAL 119 HA 0.18 0.10 0.61 -0.75 4.13 4.27 1lc3A1 VAL 119 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 1lc3A1 VAL 119 HG13 0.09 -0.02 -0.24 -0.04 0.97 0.77 1lc3A1 VAL 119 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.69 1lc3A1 LEU 120 H 0.20 0.24 0.16 -0.55 8.37 8.43 1lc3A1 LEU 120 HA 0.01 0.23 0.88 -0.75 4.35 4.71 1lc3A1 LEU 120 HB2 -0.18 0.09 -0.04 -0.04 1.64 1.46 1lc3A1 LEU 120 HB3 -0.39 -0.02 0.13 -0.04 1.64 1.31 1lc3A1 LEU 120 HG -0.88 -0.09 -0.30 -0.04 1.64 0.33 1lc3A1 LEU 120 HD13 -0.23 0.02 -0.07 -0.04 0.93 0.62 1lc3A1 LEU 120 HD23 -1.07 -0.00 -0.18 -0.04 0.89 -0.41 1lc3A1 HIS 121 H 0.09 0.72 0.28 -0.55 8.41 8.95 1lc3A1 HIS 121 HA 0.19 0.12 0.90 -0.75 4.63 5.08 1lc3A1 HIS 121 HB2 0.33 0.06 -0.15 -0.04 3.26 3.46 1lc3A1 HIS 121 HB3 0.05 0.03 0.12 -0.04 3.20 3.36 1lc3A1 HIS 121 HD2 -0.22 -0.10 -0.23 -0.04 6.97 6.37 1lc3A1 HIS 121 HE1 0.09 -0.01 -0.11 -0.04 7.75 7.67 1lc3A1 GLU 122 H -0.09 0.22 0.09 -0.55 8.60 8.27 1lc3A1 GLU 122 HA -0.15 0.29 0.86 -0.75 4.29 4.54 1lc3A1 GLU 122 HB2 0.09 -0.00 -0.00 -0.04 2.09 2.13 1lc3A1 GLU 122 HB3 0.17 -0.01 0.10 -0.04 1.99 2.20 1lc3A1 GLU 122 HG2 -0.19 0.13 -0.21 -0.04 2.34 2.02 1lc3A1 GLU 122 HG3 0.01 0.06 -0.13 -0.04 2.34 2.24 1lc3A1 GLU 123 H -0.20 0.66 0.22 -0.55 8.60 8.74 1lc3A1 GLU 123 HA -0.14 0.07 0.43 -0.75 4.29 3.90 1lc3A1 GLU 123 HB2 -0.04 0.07 -0.04 -0.04 2.09 2.05 1lc3A1 GLU 123 HB3 -0.10 0.03 0.10 -0.04 1.99 1.98 1lc3A1 GLU 123 HG2 -0.04 -0.08 -0.09 -0.04 2.34 2.09 1lc3A1 GLU 123 HG3 0.05 0.05 -0.06 -0.04 2.34 2.33 1lc3A1 HIS 124 H 0.03 0.22 0.02 -0.55 8.41 8.14 1lc3A1 HIS 124 HA 0.12 0.11 0.73 -0.75 4.63 4.83 1lc3A1 HIS 124 HB2 -0.05 0.10 0.10 -0.04 3.26 3.38 1lc3A1 HIS 124 HB3 -0.09 -0.08 0.14 -0.04 3.20 3.12 1lc3A1 HIS 124 HD2 -0.03 0.21 -0.18 -0.04 6.97 6.92 1lc3A1 HIS 124 HE1 -0.14 -0.03 -0.07 -0.04 7.75 7.47 1lc3A1 VAL 125 H -0.01 0.21 -0.05 -0.55 8.24 7.85 1lc3A1 VAL 125 HA -0.09 0.15 0.33 -0.75 4.13 3.77 1lc3A1 VAL 125 HB -0.33 0.02 -0.03 -0.04 2.12 1.74 1lc3A1 VAL 125 HG13 -0.81 0.02 -0.06 -0.04 0.97 0.07 1lc3A1 VAL 125 HG23 -0.17 0.02 -0.08 -0.04 0.95 0.67 1lc3A1 GLU 126 H 0.04 0.07 -0.43 -0.55 8.60 7.74 1lc3A1 GLU 126 HA 0.10 0.05 0.34 -0.75 4.29 4.02 1lc3A1 GLU 126 HB2 -0.16 0.06 0.02 -0.04 2.09 1.96 1lc3A1 GLU 126 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.82 1lc3A1 GLU 126 HG2 0.00 0.10 -0.25 -0.04 2.34 2.15 1lc3A1 GLU 126 HG3 -0.20 0.24 -0.02 -0.04 2.34 2.32 1lc3A1 LEU 127 H -0.03 0.44 -0.35 -0.55 8.37 7.88 1lc3A1 LEU 127 HA -0.78 0.13 0.51 -0.75 4.35 3.45 1lc3A1 LEU 127 HB2 -0.10 0.09 0.04 -0.04 1.64 1.62 1lc3A1 LEU 127 HB3 -0.26 0.04 0.08 -0.04 1.64 1.47 1lc3A1 LEU 127 HG -0.20 -0.14 -0.08 -0.04 1.64 1.19 1lc3A1 LEU 127 HD13 -0.17 0.01 -0.02 -0.04 0.93 0.71 1lc3A1 LEU 127 HD23 -0.80 0.03 -0.14 -0.04 0.89 -0.06 1lc3A1 LEU 128 H 0.02 0.42 -0.45 -0.55 8.37 7.82 1lc3A1 LEU 128 HA 0.06 0.22 0.76 -0.75 4.35 4.64 1lc3A1 LEU 128 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 1lc3A1 LEU 128 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 1lc3A1 LEU 128 HG -0.00 -0.03 -0.16 -0.04 1.64 1.41 1lc3A1 LEU 128 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1lc3A1 LEU 128 HD23 0.03 0.06 -0.17 -0.04 0.89 0.77 1lc3A1 MET 129 H 0.15 0.24 -0.23 -0.55 8.47 8.08 1lc3A1 MET 129 HA 0.10 0.05 0.49 -0.75 4.52 4.41 1lc3A1 MET 129 HB2 0.39 0.11 0.12 -0.04 2.15 2.74 1lc3A1 MET 129 HB3 0.25 -0.17 0.08 -0.04 2.03 2.15 1lc3A1 MET 129 HG2 0.11 -0.02 0.01 -0.04 2.63 2.69 1lc3A1 MET 129 HG3 0.13 0.15 0.06 -0.04 2.56 2.87 1lc3A1 MET 129 HE3 0.17 -0.00 -0.01 -0.04 2.10 2.21 1lc3A1 GLU 130 H 0.10 0.11 0.20 -0.55 8.60 8.46 1lc3A1 GLU 130 HA 0.07 0.16 0.45 -0.75 4.29 4.22 1lc3A1 GLU 130 HB2 0.07 -0.06 0.16 -0.04 2.09 2.22 1lc3A1 GLU 130 HB3 0.05 0.07 0.07 -0.04 1.99 2.15 1lc3A1 GLU 130 HG2 0.05 0.11 0.07 -0.04 2.34 2.53 1lc3A1 GLU 130 HG3 0.06 0.07 0.11 -0.04 2.34 2.54 1lc3A1 GLU 131 H 0.16 0.03 -0.15 -0.55 8.60 8.09 1lc3A1 GLU 131 HA 0.05 0.18 0.38 -0.75 4.29 4.15 1lc3A1 GLU 131 HB2 0.41 -0.05 0.01 -0.04 2.09 2.42 1lc3A1 GLU 131 HB3 0.27 0.07 -0.02 -0.04 1.99 2.27 1lc3A1 GLU 131 HG2 0.14 0.09 -0.03 -0.04 2.34 2.50 1lc3A1 GLU 131 HG3 0.05 0.20 0.04 -0.04 2.34 2.59 1lc3A1 PHE 132 H 0.23 0.11 -0.42 -0.55 8.34 7.71 1lc3A1 PHE 132 HA -0.66 0.07 0.51 -0.75 4.62 3.79 1lc3A1 PHE 132 HB2 -0.13 0.04 0.10 -0.04 3.15 3.12 1lc3A1 PHE 132 HB3 -0.08 0.14 -0.05 -0.04 3.06 3.02 1lc3A1 PHE 132 HD2 -1.18 0.06 -0.08 -0.04 7.28 6.04 1lc3A1 PHE 132 HE2 -0.33 0.06 -0.01 -0.04 7.38 7.05 1lc3A1 PHE 132 HZ -0.22 0.04 -0.11 -0.04 7.32 6.98 1lc3A1 GLU 133 H 0.06 0.39 -0.21 -0.55 8.60 8.29 1lc3A1 GLU 133 HA -0.12 0.06 0.36 -0.75 4.29 3.84 1lc3A1 GLU 133 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 1lc3A1 GLU 133 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.91 1lc3A1 GLU 133 HG2 0.08 0.12 -0.08 -0.04 2.34 2.42 1lc3A1 GLU 133 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.25 1lc3A1 PHE 134 H 0.08 0.35 -0.31 -0.55 8.34 7.91 1lc3A1 PHE 134 HA -0.10 0.03 0.41 -0.75 4.62 4.21 1lc3A1 PHE 134 HB2 -0.05 -0.02 0.12 -0.04 3.15 3.15 1lc3A1 PHE 134 HB3 -0.10 0.20 0.18 -0.04 3.06 3.30 1lc3A1 PHE 134 HD2 -0.07 -0.00 -0.08 -0.04 7.28 7.09 1lc3A1 PHE 134 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.32 1lc3A1 PHE 134 HZ -0.01 0.02 0.08 -0.04 7.32 7.37 1lc3A1 LEU 135 H -0.12 0.38 -0.15 -0.55 8.37 7.93 1lc3A1 LEU 135 HA -0.13 0.00 0.36 -0.75 4.35 3.83 1lc3A1 LEU 135 HB2 -0.73 0.08 0.15 -0.04 1.64 1.10 1lc3A1 LEU 135 HB3 -0.31 -0.02 -0.03 -0.04 1.64 1.24 1lc3A1 LEU 135 HG -0.03 0.11 0.06 -0.04 1.64 1.75 1lc3A1 LEU 135 HD13 -0.53 -0.03 -0.08 -0.04 0.93 0.25 1lc3A1 LEU 135 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.95 1lc3A1 ARG 136 H -0.59 0.63 -0.18 -0.55 8.46 7.76 1lc3A1 ARG 136 HA -0.45 0.02 0.38 -0.75 4.34 3.54 1lc3A1 ARG 136 HB2 -0.60 0.01 0.07 -0.04 1.90 1.33 1lc3A1 ARG 136 HB3 -0.30 0.10 0.13 -0.04 1.80 1.68 1lc3A1 ARG 136 HG2 -0.18 0.00 -0.18 -0.04 1.67 1.26 1lc3A1 ARG 136 HG3 -0.21 -0.00 0.01 -0.04 1.67 1.43 1lc3A1 ARG 136 HD2 -0.11 -0.00 -0.03 -0.04 3.22 3.04 1lc3A1 ARG 136 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.04 1lc3A1 ARG 137 H -0.29 0.44 -0.21 -0.55 8.46 7.85 1lc3A1 ARG 137 HA -0.19 0.02 0.46 -0.75 4.34 3.88 1lc3A1 ARG 137 HB2 -0.18 -0.03 0.12 -0.04 1.90 1.77 1lc3A1 ARG 137 HB3 -0.31 0.12 0.16 -0.04 1.80 1.73 1lc3A1 ARG 137 HG2 -0.17 -0.06 -0.00 -0.04 1.67 1.39 1lc3A1 ARG 137 HG3 -0.21 0.04 -0.13 -0.04 1.67 1.33 1lc3A1 ARG 137 HD2 -0.11 -0.03 0.02 -0.04 3.22 3.06 1lc3A1 ARG 137 HD3 -0.14 0.03 0.10 -0.04 3.22 3.17 1lc3A1 GLU 138 H -0.38 0.39 -0.15 -0.55 8.60 7.91 1lc3A1 GLU 138 HA -0.32 0.04 0.41 -0.75 4.29 3.67 1lc3A1 GLU 138 HB2 -0.57 -0.02 0.07 -0.04 2.09 1.52 1lc3A1 GLU 138 HB3 -0.21 0.04 0.15 -0.04 1.99 1.93 1lc3A1 GLU 138 HG2 0.07 -0.10 -0.09 -0.04 2.34 2.18 1lc3A1 GLU 138 HG3 -0.18 0.03 -0.35 -0.04 2.34 1.79 1lc3A1 VAL 139 H -0.20 0.55 -0.08 -0.55 8.24 7.97 1lc3A1 VAL 139 HA -0.28 0.03 0.37 -0.75 4.13 3.50 1lc3A1 VAL 139 HB 0.08 -0.04 0.04 -0.04 2.12 2.16 1lc3A1 VAL 139 HG13 0.13 0.00 -0.05 -0.04 0.97 1.00 1lc3A1 VAL 139 HG23 -0.24 0.04 -0.05 -0.04 0.95 0.66 1lc3A1 LEU 140 H -0.19 0.24 -0.56 -0.55 8.37 7.32 1lc3A1 LEU 140 HA -0.10 -0.07 0.41 -0.75 4.35 3.84 1lc3A1 LEU 140 HB2 -0.14 0.13 0.16 -0.04 1.64 1.75 1lc3A1 LEU 140 HB3 -0.14 0.12 0.14 -0.04 1.64 1.72 1lc3A1 LEU 140 HG -0.08 -0.02 -0.15 -0.04 1.64 1.35 1lc3A1 LEU 140 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.83 1lc3A1 LEU 140 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 1lc3A1 GLY 141 H -0.06 0.09 0.25 -0.55 8.43 8.17 1lc3A1 GLY 141 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.76 1lc3A1 GLY 141 HA3 -0.06 0.05 0.47 -0.51 4.01 3.95 1lc3A1 LYS 142 H -0.05 0.50 -0.07 -0.55 8.42 8.25 1lc3A1 LYS 142 HA -0.02 0.14 0.96 -0.75 4.32 4.64 1lc3A1 LYS 142 HB2 -0.29 0.08 -0.07 -0.04 1.87 1.55 1lc3A1 LYS 142 HB3 -0.16 -0.17 -0.06 -0.04 1.79 1.37 1lc3A1 LYS 142 HG2 -0.19 -0.01 -0.10 -0.04 1.46 1.13 1lc3A1 LYS 142 HG3 -0.26 0.20 -0.38 -0.04 1.46 0.99 1lc3A1 LYS 142 HD2 -0.99 0.09 -0.08 -0.04 1.69 0.67 1lc3A1 LYS 142 HD3 -0.75 -0.12 -0.11 -0.04 1.68 0.66 1lc3A1 LYS 142 HE2 -0.31 -0.14 -0.00 -0.04 2.99 2.50 1lc3A1 LYS 142 HE3 -0.20 0.01 0.04 -0.04 2.99 2.79 1lc3A1 GLU 143 H 0.13 0.08 0.15 -0.55 8.60 8.41 1lc3A1 GLU 143 HA 0.10 0.20 0.92 -0.75 4.29 4.76 1lc3A1 GLU 143 HB2 0.06 -0.12 0.17 -0.04 2.09 2.17 1lc3A1 GLU 143 HB3 0.04 0.10 -0.01 -0.04 1.99 2.08 1lc3A1 GLU 143 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.18 1lc3A1 GLU 143 HG3 0.02 0.01 -0.02 -0.04 2.34 2.32 1lc3A1 LEU 144 H 0.06 0.20 0.10 -0.55 8.37 8.18 1lc3A1 LEU 144 HA -0.26 0.08 0.53 -0.75 4.35 3.95 1lc3A1 LEU 144 HB2 -0.36 0.05 -0.03 -0.04 1.64 1.26 1lc3A1 LEU 144 HB3 -0.34 -0.03 0.06 -0.04 1.64 1.29 1lc3A1 LEU 144 HG -0.46 0.00 -0.59 -0.04 1.64 0.55 1lc3A1 LEU 144 HD13 -0.83 0.03 -0.21 -0.04 0.93 -0.13 1lc3A1 LEU 144 HD23 -1.41 -0.01 -0.25 -0.04 0.89 -0.82 1lc3A1 LEU 145 H -0.20 0.61 0.45 -0.55 8.37 8.68 1lc3A1 LEU 145 HA -0.08 0.13 0.69 -0.75 4.35 4.34 1lc3A1 LEU 145 HB2 -0.08 0.10 0.16 -0.04 1.64 1.78 1lc3A1 LEU 145 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 1lc3A1 LEU 145 HG -0.01 -0.03 -0.15 -0.04 1.64 1.42 1lc3A1 LEU 145 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 1lc3A1 LEU 145 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 1lc3A1 LYS 146 H -0.19 0.44 0.38 -0.55 8.42 8.50 1lc3A1 LYS 146 HA -0.15 0.19 0.75 -0.75 4.32 4.35 1lc3A1 LYS 146 HB2 -0.05 0.05 0.18 -0.04 1.87 2.01 1lc3A1 LYS 146 HB3 -0.06 0.07 -0.01 -0.04 1.79 1.75 1lc3A1 LYS 146 HG2 -0.06 -0.05 0.00 -0.04 1.46 1.31 1lc3A1 LYS 146 HG3 -0.04 -0.04 -0.09 -0.04 1.46 1.25 1lc3A1 LYS 146 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1lc3A1 LYS 146 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.60 1lc3A1 LYS 146 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1lc3A1 LYS 146 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1lc3A1 GLY 147 H -0.08 0.70 0.49 -0.55 8.43 8.99 1lc3A1 GLY 147 HA2 0.11 0.27 0.89 -0.51 4.01 4.76 1lc3A1 GLY 147 HA3 0.01 -0.05 0.43 -0.51 4.01 3.89 1lc3A1 SER 148 H 0.31 0.58 0.38 -0.55 8.46 9.19 1lc3A1 SER 148 HA 0.19 0.21 1.05 -0.75 4.49 5.19 1lc3A1 SER 148 HB2 0.10 0.02 -0.06 -0.04 3.95 3.96 1lc3A1 SER 148 HB3 0.11 -0.02 0.09 -0.04 3.93 4.07 1lc3A1 LEU 149 H 0.28 0.74 0.39 -0.55 8.37 9.23 1lc3A1 LEU 149 HA 0.26 0.29 1.02 -0.75 4.35 5.16 1lc3A1 LEU 149 HB2 0.44 -0.00 -0.06 -0.04 1.64 1.98 1lc3A1 LEU 149 HB3 0.30 -0.03 0.17 -0.04 1.64 2.04 1lc3A1 LEU 149 HG 0.26 -0.03 -0.21 -0.04 1.64 1.62 1lc3A1 LEU 149 HD13 0.29 0.03 -0.03 -0.04 0.93 1.17 1lc3A1 LEU 149 HD23 0.15 -0.03 -0.05 -0.04 0.89 0.91 1lc3A1 ARG 150 H 0.27 0.63 0.35 -0.55 8.46 9.16 1lc3A1 ARG 150 HA 0.26 0.31 1.18 -0.75 4.34 5.34 1lc3A1 ARG 150 HB2 0.10 -0.02 -0.06 -0.04 1.90 1.89 1lc3A1 ARG 150 HB3 0.17 -0.03 0.12 -0.04 1.80 2.02 1lc3A1 ARG 150 HG2 0.10 -0.03 -0.27 -0.04 1.67 1.43 1lc3A1 ARG 150 HG3 0.07 0.05 -0.07 -0.04 1.67 1.67 1lc3A1 ARG 150 HD2 -0.08 -0.00 -0.12 -0.04 3.22 2.97 1lc3A1 ARG 150 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1lc3A1 PHE 151 H 0.27 0.66 0.41 -0.55 8.34 9.13 1lc3A1 PHE 151 HA 0.11 0.32 1.22 -0.75 4.62 5.52 1lc3A1 PHE 151 HB2 0.09 -0.06 -0.02 -0.04 3.15 3.11 1lc3A1 PHE 151 HB3 0.09 -0.06 0.20 -0.04 3.06 3.25 1lc3A1 PHE 151 HD2 -0.02 -0.04 -0.10 -0.04 7.28 7.07 1lc3A1 PHE 151 HE2 -0.05 -0.05 -0.11 -0.04 7.38 7.13 1lc3A1 PHE 151 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 1lc3A1 THR 152 H -0.39 0.68 0.42 -0.55 8.28 8.44 1lc3A1 THR 152 HA -0.05 0.29 1.11 -0.75 4.39 4.99 1lc3A1 THR 152 HB -0.02 0.02 0.06 -0.04 4.32 4.34 1lc3A1 THR 152 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.12 1lc3A1 ALA 153 H -0.05 0.48 0.36 -0.55 8.40 8.63 1lc3A1 ALA 153 HA -0.09 0.08 0.32 -0.75 4.34 3.89 1lc3A1 ALA 153 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.39 1lc3A1 SER 154 H -0.01 0.03 0.14 -0.55 8.46 8.07 1lc3A1 SER 154 HA -0.01 0.29 0.65 -0.75 4.49 4.67 1lc3A1 SER 154 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 1lc3A1 SER 154 HB3 -0.01 0.03 0.15 -0.04 3.93 4.05 1lc3A1 PRO 155 HA -0.03 0.05 0.36 -0.51 4.44 4.31 1lc3A1 PRO 155 HB2 0.00 -0.05 -0.02 -0.04 2.28 2.18 1lc3A1 PRO 155 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1lc3A1 PRO 155 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1lc3A1 PRO 155 HG3 0.01 0.25 0.01 -0.04 2.03 2.25 1lc3A1 PRO 155 HD2 -0.00 0.05 0.14 -0.04 3.68 3.83 1lc3A1 PRO 155 HD3 0.00 0.22 -0.16 -0.04 3.65 3.67 1lc3A1 LEU 156 H -0.02 0.23 0.11 -0.55 8.37 8.15 1lc3A1 LEU 156 HA -0.04 0.12 0.78 -0.75 4.35 4.45 1lc3A1 LEU 156 HB2 -0.08 0.15 -0.20 -0.04 1.64 1.47 1lc3A1 LEU 156 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1lc3A1 LEU 156 HG 0.00 -0.05 -0.21 -0.04 1.64 1.34 1lc3A1 LEU 156 HD13 -0.71 -0.01 0.02 -0.04 0.93 0.19 1lc3A1 LEU 156 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.65 1lc3A1 GLU 157 H 0.15 0.18 0.08 -0.55 8.60 8.45 1lc3A1 GLU 157 HA 0.08 0.10 0.48 -0.75 4.29 4.19 1lc3A1 GLU 157 HB2 0.11 0.13 0.11 -0.04 2.09 2.40 1lc3A1 GLU 157 HB3 0.23 -0.04 0.20 -0.04 1.99 2.34 1lc3A1 GLU 157 HG2 0.06 -0.34 -0.14 -0.04 2.34 1.87 1lc3A1 GLU 157 HG3 0.06 0.08 0.03 -0.04 2.34 2.46 1lc3A1 GLU 158 H 0.07 0.26 0.25 -0.55 8.60 8.63 1lc3A1 GLU 158 HA 0.12 0.26 0.24 -0.75 4.29 4.16 1lc3A1 GLU 158 HB2 0.07 0.11 0.07 -0.04 2.09 2.30 1lc3A1 GLU 158 HB3 0.08 -0.02 0.07 -0.04 1.99 2.08 1lc3A1 GLU 158 HG2 0.14 -0.01 -0.33 -0.04 2.34 2.09 1lc3A1 GLU 158 HG3 0.17 -0.01 -0.53 -0.04 2.34 1.93 1lc3A1 GLU 159 H 0.05 0.09 -0.18 -0.55 8.60 8.01 1lc3A1 GLU 159 HA 0.01 0.11 0.34 -0.75 4.29 4.00 1lc3A1 GLU 159 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1lc3A1 GLU 159 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 1lc3A1 GLU 159 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 1lc3A1 GLU 159 HG3 -0.03 0.00 -0.21 -0.04 2.34 2.06 1lc3A1 ARG 160 H 0.00 0.17 -0.41 -0.55 8.46 7.67 1lc3A1 ARG 160 HA -0.20 0.18 0.84 -0.75 4.34 4.40 1lc3A1 ARG 160 HB2 -0.22 0.05 0.12 -0.04 1.90 1.81 1lc3A1 ARG 160 HB3 -0.65 -0.06 0.01 -0.04 1.80 1.05 1lc3A1 ARG 160 HG2 -0.14 0.03 -0.04 -0.04 1.67 1.48 1lc3A1 ARG 160 HG3 -0.06 -0.05 -0.13 -0.04 1.67 1.39 1lc3A1 ARG 160 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.18 1lc3A1 ARG 160 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1lc3A1 PHE 161 H 0.12 0.61 0.13 -0.55 8.34 8.65 1lc3A1 PHE 161 HA -0.04 0.01 0.90 -0.75 4.62 4.74 1lc3A1 PHE 161 HB2 0.01 0.09 -0.04 -0.04 3.15 3.17 1lc3A1 PHE 161 HB3 0.02 0.04 0.11 -0.04 3.06 3.19 1lc3A1 PHE 161 HD2 -0.01 0.10 0.06 -0.04 7.28 7.39 1lc3A1 PHE 161 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.35 1lc3A1 PHE 161 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 1lc3A1 GLY 162 H 0.08 0.37 -0.13 -0.55 8.43 8.20 1lc3A1 GLY 162 HA2 0.07 0.06 0.31 -0.51 4.01 3.94 1lc3A1 GLY 162 HA3 0.11 0.12 0.59 -0.51 4.01 4.32 1lc3A1 PHE 163 H 0.29 0.12 0.14 -0.55 8.34 8.33 1lc3A1 PHE 163 HA 0.09 0.13 0.42 -0.75 4.62 4.51 1lc3A1 PHE 163 HB2 0.11 0.08 0.14 -0.04 3.15 3.44 1lc3A1 PHE 163 HB3 0.34 -0.07 0.11 -0.04 3.06 3.40 1lc3A1 PHE 163 HD2 0.07 -0.06 -0.02 -0.04 7.28 7.23 1lc3A1 PHE 163 HE2 -0.12 0.06 -0.10 -0.04 7.38 7.18 1lc3A1 PHE 163 HZ -0.15 0.09 -0.08 -0.04 7.32 7.13 1lc3A1 PRO 164 HA -0.11 0.07 0.33 -0.51 4.44 4.22 1lc3A1 PRO 164 HB2 -0.65 0.03 -0.00 -0.04 2.28 1.61 1lc3A1 PRO 164 HB3 -0.31 0.08 0.00 -0.04 2.02 1.75 1lc3A1 PRO 164 HG2 -0.44 0.08 0.01 -0.04 2.03 1.65 1lc3A1 PRO 164 HG3 -0.25 0.08 0.03 -0.04 2.03 1.86 1lc3A1 PRO 164 HD2 -1.88 0.12 0.16 -0.04 3.68 2.04 1lc3A1 PRO 164 HD3 -0.32 0.13 0.21 -0.04 3.65 3.63 1lc3A1 ALA 165 H -0.19 0.12 -0.34 -0.55 8.40 7.44 1lc3A1 ALA 165 HA 0.03 0.12 0.34 -0.75 4.34 4.07 1lc3A1 ALA 165 HB3 0.18 0.02 -0.00 -0.04 1.41 1.57 1lc3A1 PHE 166 H 0.42 0.33 -0.28 -0.55 8.34 8.25 1lc3A1 PHE 166 HA 0.19 0.10 0.67 -0.75 4.62 4.82 1lc3A1 PHE 166 HB2 0.18 0.05 0.10 -0.04 3.15 3.45 1lc3A1 PHE 166 HB3 0.16 0.07 -0.02 -0.04 3.06 3.22 1lc3A1 PHE 166 HD2 0.21 0.00 0.01 -0.04 7.28 7.46 1lc3A1 PHE 166 HE2 0.08 0.00 -0.19 -0.04 7.38 7.23 1lc3A1 PHE 166 HZ 0.09 -0.07 -0.22 -0.04 7.32 7.08 1lc3A1 SER 167 H 0.26 0.51 -0.11 -0.55 8.46 8.58 1lc3A1 SER 167 HA 0.26 0.12 0.39 -0.75 4.49 4.50 1lc3A1 SER 167 HB2 0.13 -0.08 -0.04 -0.04 3.95 3.92 1lc3A1 SER 167 HB3 0.18 0.18 -0.20 -0.04 3.93 4.05 1lc3A1 GLY 168 H 0.16 0.45 -0.46 -0.55 8.43 8.03 1lc3A1 GLY 168 HA2 0.06 0.13 0.74 -0.51 4.01 4.43 1lc3A1 GLY 168 HA3 0.16 0.08 0.28 -0.51 4.01 4.02 1lc3A1 ILE 169 H 0.13 0.52 -0.59 -0.55 8.25 7.77 1lc3A1 ILE 169 HA 0.01 0.09 0.36 -0.75 4.18 3.88 1lc3A1 ILE 169 HB 0.09 0.18 0.22 -0.04 1.89 2.34 1lc3A1 ILE 169 HG12 -0.08 -0.10 0.03 -0.04 1.49 1.29 1lc3A1 ILE 169 HG13 -0.07 0.05 0.08 -0.04 1.21 1.23 1lc3A1 ILE 169 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1lc3A1 ILE 169 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 1lc3A1 SER 170 H -0.30 0.16 -0.62 -0.55 8.46 7.16 1lc3A1 SER 170 HA -0.41 0.04 0.37 -0.75 4.49 3.74 1lc3A1 SER 170 HB2 -0.40 -0.04 -0.03 -0.04 3.95 3.44 1lc3A1 SER 170 HB3 -0.73 0.01 0.02 -0.04 3.93 3.19 1lc3A1 ARG 171 H -0.27 0.47 -0.17 -0.55 8.46 7.94 1lc3A1 ARG 171 HA -0.50 0.06 0.43 -0.75 4.34 3.58 1lc3A1 ARG 171 HB2 0.03 0.18 0.11 -0.04 1.90 2.19 1lc3A1 ARG 171 HB3 -0.39 0.03 -0.10 -0.04 1.80 1.30 1lc3A1 ARG 171 HG2 0.15 0.06 -0.07 -0.04 1.67 1.77 1lc3A1 ARG 171 HG3 -0.26 -0.01 -0.04 -0.04 1.67 1.31 1lc3A1 ARG 171 HD2 -0.81 0.02 -0.07 -0.04 3.22 2.33 1lc3A1 ARG 171 HD3 -0.57 -0.16 -0.13 -0.04 3.22 2.32 1lc3A1 LEU 172 H -0.70 0.23 -0.22 -0.55 8.37 7.13 1lc3A1 LEU 172 HA -0.86 0.06 0.35 -0.75 4.35 3.14 1lc3A1 LEU 172 HB2 -1.55 0.01 0.04 -0.04 1.64 0.11 1lc3A1 LEU 172 HB3 -0.46 0.12 0.12 -0.04 1.64 1.38 1lc3A1 LEU 172 HG -0.26 -0.03 -0.19 -0.04 1.64 1.12 1lc3A1 LEU 172 HD13 -0.29 -0.00 -0.04 -0.04 0.93 0.55 1lc3A1 LEU 172 HD23 -0.11 0.00 -0.01 -0.04 0.89 0.73 1lc3A1 THR 173 H -0.29 0.53 -0.25 -0.55 8.28 7.73 1lc3A1 THR 173 HA -0.16 0.01 0.33 -0.75 4.39 3.83 1lc3A1 THR 173 HB -0.20 0.07 0.09 -0.04 4.32 4.23 1lc3A1 THR 173 HG23 -0.31 -0.01 -0.10 -0.04 1.22 0.75 1lc3A1 TRP 174 H 0.04 0.38 -0.39 -0.55 7.97 7.45 1lc3A1 TRP 174 HA -0.12 0.01 0.36 -0.75 4.62 4.12 1lc3A1 TRP 174 HB2 -0.07 0.20 0.17 -0.04 3.23 3.49 1lc3A1 TRP 174 HB3 0.13 -0.00 -0.10 -0.04 3.23 3.22 1lc3A1 TRP 174 HD1 -0.38 -0.07 -0.18 -0.04 7.22 6.54 1lc3A1 TRP 174 HE1 -0.11 0.32 -0.02 -0.04 10.20 10.36 1lc3A1 TRP 174 HE3 0.19 0.04 -0.08 -0.04 7.59 7.69 1lc3A1 TRP 174 HZ2 0.13 -0.12 -0.07 -0.04 7.44 7.33 1lc3A1 TRP 174 HZ3 0.11 0.02 -0.11 -0.04 7.13 7.10 1lc3A1 TRP 174 HH2 0.09 -0.02 -0.12 -0.04 7.19 7.10 1lc3A1 LEU 175 H 0.07 0.39 -0.20 -0.55 8.37 8.08 1lc3A1 LEU 175 HA 0.18 0.02 0.32 -0.75 4.35 4.12 1lc3A1 LEU 175 HB2 -0.07 0.10 0.07 -0.04 1.64 1.71 1lc3A1 LEU 175 HB3 0.12 -0.02 -0.10 -0.04 1.64 1.60 1lc3A1 LEU 175 HG 0.01 0.15 0.00 -0.04 1.64 1.76 1lc3A1 LEU 175 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 1lc3A1 LEU 175 HD23 0.33 -0.01 -0.14 -0.04 0.89 1.02 1lc3A1 VAL 176 H -0.02 0.54 -0.13 -0.55 8.24 8.08 1lc3A1 VAL 176 HA 0.05 0.31 0.37 -0.75 4.13 4.11 1lc3A1 VAL 176 HB -0.02 0.00 0.03 -0.04 2.12 2.09 1lc3A1 VAL 176 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.74 1lc3A1 VAL 176 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1lc3A1 SER 177 H -0.01 0.54 -0.22 -0.55 8.46 8.22 1lc3A1 SER 177 HA -0.03 -0.00 0.39 -0.75 4.49 4.10 1lc3A1 SER 177 HB2 -0.08 -0.03 0.09 -0.04 3.95 3.89 1lc3A1 SER 177 HB3 0.09 0.07 0.12 -0.04 3.93 4.16 1lc3A1 LEU 178 H -0.09 0.46 -0.21 -0.55 8.37 7.98 1lc3A1 LEU 178 HA -0.29 0.08 0.50 -0.75 4.35 3.89 1lc3A1 LEU 178 HB2 -0.89 0.02 0.06 -0.04 1.64 0.79 1lc3A1 LEU 178 HB3 -1.20 -0.03 -0.07 -0.04 1.64 0.29 1lc3A1 LEU 178 HG -0.03 0.07 -0.00 -0.04 1.64 1.63 1lc3A1 LEU 178 HD13 -0.16 -0.04 -0.14 -0.04 0.93 0.55 1lc3A1 LEU 178 HD23 -0.61 -0.00 -0.18 -0.04 0.89 0.06 1lc3A1 PHE 179 H -0.15 0.60 -0.06 -0.55 8.34 8.18 1lc3A1 PHE 179 HA -0.04 0.21 0.96 -0.75 4.62 4.99 1lc3A1 PHE 179 HB2 -0.07 0.11 -0.02 -0.04 3.15 3.13 1lc3A1 PHE 179 HB3 -0.07 -0.13 0.09 -0.04 3.06 2.90 1lc3A1 PHE 179 HD2 -0.11 0.05 -0.06 -0.04 7.28 7.12 1lc3A1 PHE 179 HE2 -0.35 -0.01 -0.14 -0.04 7.38 6.84 1lc3A1 PHE 179 HZ -0.80 -0.03 -0.15 -0.04 7.32 6.30 1lc3A1 GLY 180 H -0.00 0.41 -0.15 -0.55 8.43 8.15 1lc3A1 GLY 180 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1lc3A1 GLY 180 HA3 -0.01 0.05 0.62 -0.51 4.01 4.17 1lc3A1 GLU 181 H -0.11 0.06 0.15 -0.55 8.60 8.16 1lc3A1 GLU 181 HA -0.24 -0.01 0.42 -0.75 4.29 3.70 1lc3A1 GLU 181 HB2 -0.21 -0.01 0.11 -0.04 2.09 1.94 1lc3A1 GLU 181 HB3 -0.54 0.05 0.01 -0.04 1.99 1.48 1lc3A1 GLU 181 HG2 -0.93 -0.01 0.03 -0.04 2.34 1.39 1lc3A1 GLU 181 HG3 -0.28 -0.02 0.07 -0.04 2.34 2.07 1lc3A1 LEU 182 H 0.57 0.07 0.17 -0.55 8.37 8.64 1lc3A1 LEU 182 HA 0.06 0.34 0.97 -0.75 4.35 4.96 1lc3A1 LEU 182 HB2 0.10 -0.09 -0.06 -0.04 1.64 1.55 1lc3A1 LEU 182 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.57 1lc3A1 LEU 182 HG 0.12 0.09 -0.18 -0.04 1.64 1.63 1lc3A1 LEU 182 HD13 0.04 -0.04 -0.23 -0.04 0.93 0.67 1lc3A1 LEU 182 HD23 0.06 0.03 -0.41 -0.04 0.89 0.53 1lc3A1 SER 183 H 0.04 0.64 0.35 -0.55 8.46 8.93 1lc3A1 SER 183 HA 0.05 0.11 0.84 -0.75 4.49 4.73 1lc3A1 SER 183 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 1lc3A1 SER 183 HB3 0.02 0.04 0.01 -0.04 3.93 3.95 1lc3A1 LEU 184 H 0.01 0.15 0.14 -0.55 8.37 8.13 1lc3A1 LEU 184 HA 0.03 0.12 0.78 -0.75 4.35 4.53 1lc3A1 LEU 184 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1lc3A1 LEU 184 HB3 -0.00 0.00 0.13 -0.04 1.64 1.73 1lc3A1 LEU 184 HG 0.01 0.03 -0.34 -0.04 1.64 1.30 1lc3A1 LEU 184 HD13 0.05 0.02 -0.01 -0.04 0.93 0.94 1lc3A1 LEU 184 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 1lc3A1 ILE 185 H 0.03 0.61 0.44 -0.55 8.25 8.78 1lc3A1 ILE 185 HA 0.01 0.15 0.83 -0.75 4.18 4.42 1lc3A1 ILE 185 HB 0.02 0.01 0.03 -0.04 1.89 1.90 1lc3A1 ILE 185 HG12 0.01 0.01 -0.21 -0.04 1.49 1.27 1lc3A1 ILE 185 HG13 0.01 0.01 -0.18 -0.04 1.21 1.00 1lc3A1 ILE 185 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1lc3A1 ILE 185 HD13 0.01 0.02 -0.19 -0.04 0.88 0.67 1lc3A1 SER 186 H 0.03 0.36 0.38 -0.55 8.46 8.69 1lc3A1 SER 186 HA 0.01 0.15 0.56 -0.75 4.49 4.46 1lc3A1 SER 186 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1lc3A1 SER 186 HB3 0.01 0.14 -0.19 -0.04 3.93 3.85 1lc3A1 ALA 187 H 0.01 0.34 0.19 -0.55 8.40 8.40 1lc3A1 ALA 187 HA -0.00 0.30 0.87 -0.75 4.34 4.75 1lc3A1 ALA 187 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1lc3A1 THR 188 H -0.02 0.54 0.38 -0.55 8.28 8.63 1lc3A1 THR 188 HA 0.02 0.24 0.92 -0.75 4.39 4.81 1lc3A1 THR 188 HB -0.01 -0.05 0.09 -0.04 4.32 4.30 1lc3A1 THR 188 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1lc3A1 LEU 189 H 0.03 0.31 0.22 -0.55 8.37 8.38 1lc3A1 LEU 189 HA -0.03 0.24 1.13 -0.75 4.35 4.93 1lc3A1 LEU 189 HB2 0.10 -0.04 -0.08 -0.04 1.64 1.58 1lc3A1 LEU 189 HB3 0.11 0.11 0.15 -0.04 1.64 1.97 1lc3A1 LEU 189 HG 0.05 -0.01 -0.36 -0.04 1.64 1.28 1lc3A1 LEU 189 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.70 1lc3A1 LEU 189 HD23 0.30 -0.00 -0.07 -0.04 0.89 1.07 1lc3A1 GLU 190 H -0.03 0.70 0.36 -0.55 8.60 9.08 1lc3A1 GLU 190 HA 0.04 0.16 0.90 -0.75 4.29 4.63 1lc3A1 GLU 190 HB2 0.05 -0.04 0.24 -0.04 2.09 2.30 1lc3A1 GLU 190 HB3 0.10 -0.00 0.01 -0.04 1.99 2.06 1lc3A1 GLU 190 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1lc3A1 GLU 190 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.14 1lc3A1 GLU 191 H 0.05 0.27 0.16 -0.55 8.60 8.53 1lc3A1 GLU 191 HA 0.02 0.29 1.15 -0.75 4.29 4.99 1lc3A1 GLU 191 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 1lc3A1 GLU 191 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1lc3A1 GLU 191 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 1lc3A1 GLU 191 HG3 0.04 -0.01 -0.39 -0.04 2.34 1.94 1lc3A1 ARG 192 H 0.12 0.69 0.09 -0.55 8.46 8.80 1lc3A1 ARG 192 HA 0.06 0.20 0.95 -0.75 4.34 4.79 1lc3A1 ARG 192 HB2 0.19 0.03 0.16 -0.04 1.90 2.24 1lc3A1 ARG 192 HB3 0.06 -0.08 0.15 -0.04 1.80 1.89 1lc3A1 ARG 192 HG2 0.06 0.10 -0.07 -0.04 1.67 1.71 1lc3A1 ARG 192 HG3 0.14 0.00 -0.20 -0.04 1.67 1.57 1lc3A1 ARG 192 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1lc3A1 ARG 192 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 1lc3A1 LYS 193 H 0.04 0.30 -0.05 -0.55 8.42 8.15 1lc3A1 LYS 193 HA 0.03 0.06 0.42 -0.75 4.32 4.08 1lc3A1 LYS 193 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1lc3A1 LYS 193 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1lc3A1 LYS 193 HG2 0.03 0.03 0.02 -0.04 1.46 1.49 1lc3A1 LYS 193 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1lc3A1 LYS 193 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1lc3A1 LYS 193 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1lc3A1 LYS 193 HE2 0.02 0.01 0.06 -0.04 2.99 3.03 1lc3A1 LYS 193 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1lc3A1 GLU 194 H 0.03 0.07 -0.28 -0.55 8.60 7.87 1lc3A1 GLU 194 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1lc3A1 GLU 194 HB2 0.01 0.06 0.04 -0.04 2.09 2.16 1lc3A1 GLU 194 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 1lc3A1 GLU 194 HG2 0.02 -0.14 0.01 -0.04 2.34 2.20 1lc3A1 GLU 194 HG3 0.02 0.07 -0.09 -0.04 2.34 2.30 1lc3A1 ASP 195 H 0.04 0.24 -0.24 -0.55 8.40 7.90 1lc3A1 ASP 195 HA 0.02 0.22 0.84 -0.75 4.63 4.96 1lc3A1 ASP 195 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 1lc3A1 ASP 195 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 1lc3A1 GLN 196 H 0.05 0.29 -0.38 -0.55 8.47 7.87 1lc3A1 GLN 196 HA 0.04 -0.04 0.31 -0.75 4.36 3.92 1lc3A1 GLN 196 HB2 0.04 0.15 -0.03 -0.04 2.15 2.26 1lc3A1 GLN 196 HB3 0.03 -0.10 0.21 -0.04 2.02 2.11 1lc3A1 GLN 196 HG2 0.02 -0.00 0.05 -0.04 2.40 2.43 1lc3A1 GLN 196 HG3 0.03 0.07 -0.15 -0.04 2.39 2.30 1lc3A1 GLN 196 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 1lc3A1 GLN 196 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1lc3A1 TYR 197 H 0.14 0.36 -0.17 -0.55 8.29 8.07 1lc3A1 TYR 197 HA -0.01 0.43 1.15 -0.75 4.56 5.37 1lc3A1 TYR 197 HB2 -0.01 0.12 -0.03 -0.04 3.06 3.10 1lc3A1 TYR 197 HB3 -0.01 -0.15 0.06 -0.04 2.98 2.83 1lc3A1 TYR 197 HD2 -0.02 -0.05 -0.11 -0.04 7.15 6.94 1lc3A1 TYR 197 HE2 -0.03 -0.03 -0.11 -0.04 6.85 6.64 1lc3A1 MET 198 H -0.95 0.59 0.38 -0.55 8.47 7.94 1lc3A1 MET 198 HA -0.27 0.33 0.85 -0.75 4.52 4.67 1lc3A1 MET 198 HB2 -0.14 0.01 -0.15 -0.04 2.15 1.83 1lc3A1 MET 198 HB3 -0.23 -0.04 0.03 -0.04 2.03 1.76 1lc3A1 MET 198 HG2 -0.17 0.09 0.04 -0.04 2.63 2.55 1lc3A1 MET 198 HG3 -0.12 -0.06 -0.02 -0.04 2.56 2.32 1lc3A1 MET 198 HE3 -0.26 -0.01 -0.35 -0.04 2.10 1.44 1lc3A1 LYS 199 H -0.20 0.55 0.36 -0.55 8.42 8.57 1lc3A1 LYS 199 HA -0.24 0.30 1.06 -0.75 4.32 4.68 1lc3A1 LYS 199 HB2 -0.11 0.01 -0.04 -0.04 1.87 1.68 1lc3A1 LYS 199 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.83 1lc3A1 LYS 199 HG2 -0.06 -0.01 -0.30 -0.04 1.46 1.05 1lc3A1 LYS 199 HG3 -0.07 0.04 -0.03 -0.04 1.46 1.36 1lc3A1 LYS 199 HD2 0.11 0.00 -0.06 -0.04 1.69 1.70 1lc3A1 LYS 199 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.60 1lc3A1 LYS 199 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1lc3A1 LYS 199 HE3 -0.01 -0.00 -0.11 -0.04 2.99 2.83 1lc3A1 MET 200 H -0.22 0.74 0.39 -0.55 8.47 8.83 1lc3A1 MET 200 HA -0.14 0.32 1.17 -0.75 4.52 5.12 1lc3A1 MET 200 HB2 -0.32 -0.06 0.06 -0.04 2.15 1.79 1lc3A1 MET 200 HB3 -0.40 -0.06 0.22 -0.04 2.03 1.74 1lc3A1 MET 200 HG2 -0.34 0.05 -0.25 -0.04 2.63 2.05 1lc3A1 MET 200 HG3 -0.16 0.08 -0.01 -0.04 2.56 2.43 1lc3A1 MET 200 HE3 -1.16 0.01 -0.20 -0.04 2.10 0.71 1lc3A1 THR 201 H -0.10 0.61 0.36 -0.55 8.28 8.61 1lc3A1 THR 201 HA -0.12 0.24 1.13 -0.75 4.39 4.88 1lc3A1 THR 201 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1lc3A1 THR 201 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 1lc3A1 VAL 202 H -0.05 0.73 0.38 -0.55 8.24 8.76 1lc3A1 VAL 202 HA 0.01 0.27 1.19 -0.75 4.13 4.85 1lc3A1 VAL 202 HB 0.19 -0.03 0.16 -0.04 2.12 2.40 1lc3A1 VAL 202 HG13 0.18 0.02 -0.10 -0.04 0.97 1.02 1lc3A1 VAL 202 HG23 -0.18 -0.02 -0.15 -0.04 0.95 0.56 1lc3A1 GLN 203 H 0.05 0.59 0.37 -0.55 8.47 8.93 1lc3A1 GLN 203 HA 0.07 0.31 1.14 -0.75 4.36 5.12 1lc3A1 GLN 203 HB2 0.03 -0.13 0.19 -0.04 2.15 2.20 1lc3A1 GLN 203 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1lc3A1 GLN 203 HG2 0.02 -0.06 -0.20 -0.04 2.40 2.13 1lc3A1 GLN 203 HG3 0.02 0.02 -0.07 -0.04 2.39 2.32 1lc3A1 GLN 203 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.86 1lc3A1 GLN 203 HE22 0.02 -0.06 -0.24 -0.04 7.69 7.37 1lc3A1 LEU 204 H 0.06 0.84 0.45 -0.55 8.37 9.17 1lc3A1 LEU 204 HA 0.04 0.22 1.07 -0.75 4.35 4.93 1lc3A1 LEU 204 HB2 0.06 -0.03 -0.02 -0.04 1.64 1.60 1lc3A1 LEU 204 HB3 0.05 0.01 -0.00 -0.04 1.64 1.65 1lc3A1 LEU 204 HG 0.15 -0.09 -0.50 -0.04 1.64 1.16 1lc3A1 LEU 204 HD13 0.15 -0.01 -0.18 -0.04 0.93 0.85 1lc3A1 LEU 204 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.76 1lc3A1 GLU 205 H 0.02 0.45 0.36 -0.55 8.60 8.88 1lc3A1 GLU 205 HA -0.03 0.38 1.08 -0.75 4.29 4.97 1lc3A1 GLU 205 HB2 -0.00 -0.04 -0.13 -0.04 2.09 1.88 1lc3A1 GLU 205 HB3 0.00 -0.08 0.08 -0.04 1.99 1.95 1lc3A1 GLU 205 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.29 1lc3A1 GLU 205 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.19 1lc3A1 THR 206 H -0.06 0.62 0.23 -0.55 8.28 8.52 1lc3A1 THR 206 HA 0.00 0.26 0.63 -0.75 4.39 4.53 1lc3A1 THR 206 HB -0.00 0.16 0.18 -0.04 4.32 4.62 1lc3A1 THR 206 HG23 -0.14 0.06 -0.09 -0.04 1.22 1.01 1lc3A1 GLN 207 H -0.00 0.32 0.20 -0.55 8.47 8.45 1lc3A1 GLN 207 HA -0.01 0.11 0.48 -0.75 4.36 4.18 1lc3A1 GLN 207 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 1lc3A1 GLN 207 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.11 1lc3A1 GLN 207 HG2 -0.02 0.18 0.14 -0.04 2.40 2.66 1lc3A1 GLN 207 HG3 -0.03 -0.05 0.07 -0.04 2.39 2.34 1lc3A1 GLN 207 HE21 -0.00 -0.07 -0.20 -0.04 6.97 6.65 1lc3A1 GLN 207 HE22 -0.01 0.52 -0.08 -0.04 7.69 8.08 1lc3A1 ASN 208 H -0.02 0.00 -0.39 -0.55 8.53 7.58 1lc3A1 ASN 208 HA -0.01 0.22 0.79 -0.75 4.76 5.00 1lc3A1 ASN 208 HB2 -0.00 0.01 0.03 -0.04 2.88 2.87 1lc3A1 ASN 208 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.79 1lc3A1 ASN 208 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 1lc3A1 ASN 208 HD22 -0.02 0.05 0.04 -0.04 7.74 7.77 1lc3A1 LYS 209 H -0.02 0.37 -0.41 -0.55 8.42 7.80 1lc3A1 LYS 209 HA -0.03 0.05 0.25 -0.75 4.32 3.84 1lc3A1 LYS 209 HB2 -0.03 0.27 0.14 -0.04 1.87 2.21 1lc3A1 LYS 209 HB3 -0.02 -0.05 0.18 -0.04 1.79 1.86 1lc3A1 LYS 209 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.34 1lc3A1 LYS 209 HG3 -0.02 -0.03 -0.38 -0.04 1.46 1.00 1lc3A1 LYS 209 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 1lc3A1 LYS 209 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 1lc3A1 LYS 209 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1lc3A1 LYS 209 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1lc3A1 GLY 210 H -0.07 -0.15 -0.37 -0.55 8.43 7.29 1lc3A1 GLY 210 HA2 -0.11 0.41 0.56 -0.51 4.01 4.36 1lc3A1 GLY 210 HA3 -0.18 -0.04 0.15 -0.51 4.01 3.43 1lc3A1 LEU 211 H -0.10 0.49 0.37 -0.55 8.37 8.58 1lc3A1 LEU 211 HA -0.05 0.26 1.11 -0.75 4.35 4.91 1lc3A1 LEU 211 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1lc3A1 LEU 211 HB3 -0.03 0.05 0.10 -0.04 1.64 1.72 1lc3A1 LEU 211 HG -0.05 -0.17 0.32 -0.04 1.64 1.70 1lc3A1 LEU 211 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.86 1lc3A1 LEU 211 HD23 -0.05 0.08 0.21 -0.04 0.89 1.09 1lc3A1 LEU 212 H -0.03 0.72 0.33 -0.55 8.37 8.84 1lc3A1 LEU 212 HA -0.03 0.31 1.12 -0.75 4.35 5.00 1lc3A1 LEU 212 HB2 -0.01 -0.06 -0.04 -0.04 1.64 1.49 1lc3A1 LEU 212 HB3 0.03 -0.00 -0.15 -0.04 1.64 1.47 1lc3A1 LEU 212 HG -0.27 -0.03 -0.50 -0.04 1.64 0.80 1lc3A1 LEU 212 HD13 -0.14 -0.01 -0.22 -0.04 0.93 0.52 1lc3A1 LEU 212 HD23 -0.37 0.01 -0.18 -0.04 0.89 0.30 1lc3A1 SER 213 H 0.09 0.61 0.46 -0.55 8.46 9.08 1lc3A1 SER 213 HA 0.11 0.29 1.10 -0.75 4.49 5.23 1lc3A1 SER 213 HB2 0.06 0.02 0.05 -0.04 3.95 4.04 1lc3A1 SER 213 HB3 0.09 -0.02 0.26 -0.04 3.93 4.22 1lc3A1 TRP 214 H 0.25 0.81 0.38 -0.55 7.97 8.86 1lc3A1 TRP 214 HA 0.08 0.31 1.11 -0.75 4.62 5.37 1lc3A1 TRP 214 HB2 0.06 -0.01 -0.09 -0.04 3.23 3.16 1lc3A1 TRP 214 HB3 0.03 -0.03 0.12 -0.04 3.23 3.31 1lc3A1 TRP 214 HD1 0.07 0.26 0.06 -0.04 7.22 7.57 1lc3A1 TRP 214 HE1 -0.01 -0.02 -0.12 -0.04 10.20 10.01 1lc3A1 TRP 214 HE3 -0.00 0.02 -0.09 -0.04 7.59 7.48 1lc3A1 TRP 214 HZ2 -0.07 0.15 -0.12 -0.04 7.44 7.36 1lc3A1 TRP 214 HZ3 -0.05 -0.00 -0.09 -0.04 7.13 6.94 1lc3A1 TRP 214 HH2 -0.08 0.14 -0.05 -0.04 7.19 7.16 1lc3A1 ILE 215 H 0.28 0.66 0.43 -0.55 8.25 9.07 1lc3A1 ILE 215 HA -0.23 0.43 1.29 -0.75 4.18 4.91 1lc3A1 ILE 215 HB 0.05 -0.07 0.13 -0.04 1.89 1.95 1lc3A1 ILE 215 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.41 1lc3A1 ILE 215 HG13 0.05 -0.08 -0.37 -0.04 1.21 0.76 1lc3A1 ILE 215 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 1lc3A1 ILE 215 HD13 0.00 0.00 -0.10 -0.04 0.88 0.74 1lc3A1 GLU 216 H -0.32 0.56 0.37 -0.55 8.60 8.67 1lc3A1 GLU 216 HA 0.02 0.25 1.04 -0.75 4.29 4.84 1lc3A1 GLU 216 HB2 -0.39 -0.09 0.15 -0.04 2.09 1.72 1lc3A1 GLU 216 HB3 -0.14 0.02 0.01 -0.04 1.99 1.85 1lc3A1 GLU 216 HG2 -0.65 -0.03 -0.30 -0.04 2.34 1.31 1lc3A1 GLU 216 HG3 -0.37 -0.01 -0.12 -0.04 2.34 1.81 1lc3A1 GLU 217 H -0.00 0.76 0.42 -0.55 8.60 9.23 1lc3A1 GLU 217 HA -0.20 0.29 1.20 -0.75 4.29 4.82 1lc3A1 GLU 217 HB2 -0.05 -0.06 -0.07 -0.04 2.09 1.87 1lc3A1 GLU 217 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 1lc3A1 GLU 217 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 1lc3A1 GLU 217 HG3 -0.16 0.06 0.09 -0.04 2.34 2.28 1lc3A1 LYS 218 H -0.31 0.66 0.41 -0.55 8.42 8.62 1lc3A1 LYS 218 HA -0.06 0.34 0.88 -0.75 4.32 4.73 1lc3A1 LYS 218 HB2 -0.13 -0.10 0.02 -0.04 1.87 1.62 1lc3A1 LYS 218 HB3 -0.06 0.02 -0.28 -0.04 1.79 1.43 1lc3A1 LYS 218 HG2 -0.02 0.10 -0.19 -0.04 1.46 1.31 1lc3A1 LYS 218 HG3 -0.08 -0.11 -0.52 -0.04 1.46 0.72 1lc3A1 LYS 218 HD2 -0.07 -0.08 -0.08 -0.04 1.69 1.41 1lc3A1 LYS 218 HD3 -0.04 0.11 -0.08 -0.04 1.68 1.63 1lc3A1 LYS 218 HE2 -0.05 -0.05 -0.14 -0.04 2.99 2.70 1lc3A1 LYS 218 HE3 -0.03 -0.05 -0.12 -0.04 2.99 2.75 1lc3A1 GLY 219 H -0.00 0.60 0.35 -0.55 8.43 8.83 1lc3A1 GLY 219 HA2 0.07 0.40 0.67 -0.51 4.01 4.63 1lc3A1 GLY 219 HA3 0.18 -0.00 0.40 -0.51 4.01 4.07 1lc3A1 PRO 220 HA 0.02 -0.03 0.58 -0.51 4.44 4.49 1lc3A1 PRO 220 HB2 0.02 0.03 0.11 -0.04 2.28 2.39 1lc3A1 PRO 220 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 1lc3A1 PRO 220 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 1lc3A1 PRO 220 HG3 0.03 -0.03 0.13 -0.04 2.03 2.11 1lc3A1 PRO 220 HD2 0.08 0.11 0.25 -0.04 3.68 4.08 1lc3A1 PRO 220 HD3 0.07 0.44 0.30 -0.04 3.65 4.42 1lc3A1 GLY 221 H 0.01 0.11 0.19 -0.55 8.43 8.19 1lc3A1 GLY 221 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1lc3A1 GLY 221 HA3 0.01 0.12 0.47 -0.51 4.01 4.09 1lc3A1 LEU 222 H 0.02 0.33 -0.67 -0.55 8.37 7.50 1lc3A1 LEU 222 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 1lc3A1 LEU 222 HB2 0.01 0.18 0.03 -0.04 1.64 1.81 1lc3A1 LEU 222 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 1lc3A1 LEU 222 HG 0.06 0.07 -0.20 -0.04 1.64 1.52 1lc3A1 LEU 222 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 1lc3A1 LEU 222 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1lc3A1 LYS 223 H -0.01 0.09 0.15 -0.55 8.42 8.09 1lc3A1 LYS 223 HA -0.03 0.05 0.47 -0.75 4.32 4.05 1lc3A1 LYS 223 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 1lc3A1 LYS 223 HB3 -0.05 0.04 -0.05 -0.04 1.79 1.69 1lc3A1 LYS 223 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.42 1lc3A1 LYS 223 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.40 1lc3A1 LYS 223 HD2 -0.01 0.15 -0.01 -0.04 1.69 1.78 1lc3A1 LYS 223 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.67 1lc3A1 LYS 223 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1lc3A1 LYS 223 HE3 -0.00 0.04 0.05 -0.04 2.99 3.03 1lc3A1 ARG 224 H -0.07 0.08 0.14 -0.55 8.46 8.06 1lc3A1 ARG 224 HA -0.27 0.38 0.66 -0.75 4.34 4.37 1lc3A1 ARG 224 HB2 -0.04 -0.05 0.20 -0.04 1.90 1.96 1lc3A1 ARG 224 HB3 -0.05 -0.04 0.25 -0.04 1.80 1.91 1lc3A1 ARG 224 HG2 -0.05 -0.02 -0.12 -0.04 1.67 1.44 1lc3A1 ARG 224 HG3 -0.12 0.10 0.07 -0.04 1.67 1.67 1lc3A1 ARG 224 HD2 0.07 -0.02 0.04 -0.04 3.22 3.27 1lc3A1 ARG 224 HD3 0.27 -0.04 -0.01 -0.04 3.22 3.40 1lc3A1 ASN 225 H -0.40 0.47 0.39 -0.55 8.53 8.44 1lc3A1 ASN 225 HA -0.27 0.15 0.95 -0.75 4.76 4.83 1lc3A1 ASN 225 HB2 -0.09 0.00 0.03 -0.04 2.88 2.78 1lc3A1 ASN 225 HB3 -0.65 0.01 -0.07 -0.04 2.79 2.04 1lc3A1 ASN 225 HD21 -0.03 -0.03 -0.12 -0.04 7.03 6.80 1lc3A1 ASN 225 HD22 0.03 0.01 -0.10 -0.04 7.74 7.63 1lc3A1 ARG 226 H -0.29 0.24 0.19 -0.55 8.46 8.05 1lc3A1 ARG 226 HA 0.07 0.32 1.11 -0.75 4.34 5.09 1lc3A1 ARG 226 HB2 0.25 -0.03 -0.03 -0.04 1.90 2.06 1lc3A1 ARG 226 HB3 0.04 -0.02 0.15 -0.04 1.80 1.93 1lc3A1 ARG 226 HG2 0.15 -0.00 -0.27 -0.04 1.67 1.51 1lc3A1 ARG 226 HG3 0.21 0.05 -0.03 -0.04 1.67 1.86 1lc3A1 ARG 226 HD2 0.17 -0.01 -0.05 -0.04 3.22 3.28 1lc3A1 ARG 226 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.05 1lc3A1 TYR 227 H 0.29 0.76 0.36 -0.55 8.29 9.15 1lc3A1 TYR 227 HA 0.03 0.17 1.00 -0.75 4.56 5.01 1lc3A1 TYR 227 HB2 0.05 -0.08 0.14 -0.04 3.06 3.12 1lc3A1 TYR 227 HB3 0.02 0.06 -0.00 -0.04 2.98 3.02 1lc3A1 TYR 227 HD2 0.00 0.08 -0.09 -0.04 7.15 7.10 1lc3A1 TYR 227 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.68 1lc3A1 VAL 228 H 0.06 0.27 0.15 -0.55 8.24 8.16 1lc3A1 VAL 228 HA -0.00 0.30 1.12 -0.75 4.13 4.79 1lc3A1 VAL 228 HB -0.08 -0.05 -0.07 -0.04 2.12 1.88 1lc3A1 VAL 228 HG13 -0.74 0.01 -0.19 -0.04 0.97 0.01 1lc3A1 VAL 228 HG23 0.17 -0.00 -0.22 -0.04 0.95 0.85 1lc3A1 ASN 229 H -0.09 0.54 0.23 -0.55 8.53 8.67 1lc3A1 ASN 229 HA -0.02 0.29 0.97 -0.75 4.76 5.25 1lc3A1 ASN 229 HB2 0.05 0.02 -0.14 -0.04 2.88 2.78 1lc3A1 ASN 229 HB3 0.08 -0.08 0.18 -0.04 2.79 2.93 1lc3A1 ASN 229 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 1lc3A1 ASN 229 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1lc3A1 PHE 230 H 0.06 0.67 0.29 -0.55 8.34 8.81 1lc3A1 PHE 230 HA -0.16 0.14 1.14 -0.75 4.62 4.99 1lc3A1 PHE 230 HB2 0.12 -0.02 0.10 -0.04 3.15 3.31 1lc3A1 PHE 230 HB3 -0.58 0.05 -0.08 -0.04 3.06 2.41 1lc3A1 PHE 230 HD2 0.19 0.07 -0.18 -0.04 7.28 7.32 1lc3A1 PHE 230 HE2 0.19 0.01 -0.20 -0.04 7.38 7.33 1lc3A1 PHE 230 HZ 0.34 -0.02 -0.15 -0.04 7.32 7.45 1lc3A1 GLN 231 H -0.16 0.83 0.44 -0.55 8.47 9.04 1lc3A1 GLN 231 HA 0.01 0.08 1.08 -0.75 4.36 4.78 1lc3A1 GLN 231 HB2 -0.07 0.00 0.26 -0.04 2.15 2.31 1lc3A1 GLN 231 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1lc3A1 GLN 231 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.34 1lc3A1 GLN 231 HG3 0.02 -0.03 -0.19 -0.04 2.39 2.14 1lc3A1 GLN 231 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1lc3A1 GLN 231 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1lc3A1 PHE 232 H 0.24 0.43 0.31 -0.55 8.34 8.77 1lc3A1 PHE 232 HA 0.00 0.15 1.01 -0.75 4.62 5.02 1lc3A1 PHE 232 HB2 0.03 0.20 -0.21 -0.04 3.15 3.14 1lc3A1 PHE 232 HB3 0.02 -0.14 0.04 -0.04 3.06 2.93 1lc3A1 PHE 232 HD2 0.06 -0.01 -0.42 -0.04 7.28 6.86 1lc3A1 PHE 232 HE2 0.22 0.00 -0.22 -0.04 7.38 7.34 1lc3A1 PHE 232 HZ 0.33 -0.03 -0.20 -0.04 7.32 7.37 1lc3A1 THR 233 H 0.17 0.38 0.28 -0.55 8.28 8.57 1lc3A1 THR 233 HA 0.05 0.08 0.51 -0.75 4.39 4.28 1lc3A1 THR 233 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1lc3A1 THR 233 HG23 0.03 0.06 0.03 -0.04 1.22 1.30 1lc3A1 SER 234 H 0.13 0.06 -0.28 -0.55 8.46 7.83 1lc3A1 SER 234 HA 0.04 0.14 0.79 -0.75 4.49 4.70 1lc3A1 SER 234 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 1lc3A1 SER 234 HB3 0.02 0.02 -0.04 -0.04 3.93 3.88 1lc3A1 GLY 235 H 0.07 0.16 -0.07 -0.55 8.43 8.05 1lc3A1 GLY 235 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 1lc3A1 GLY 235 HA3 0.04 0.25 0.81 -0.51 4.01 4.59 1lc3A1 SER 236 H 0.12 0.23 0.24 -0.55 8.46 8.49 1lc3A1 SER 236 HA 0.38 0.13 0.89 -0.75 4.49 5.15 1lc3A1 SER 236 HB2 0.12 0.04 -0.07 -0.04 3.95 4.00 1lc3A1 SER 236 HB3 0.10 -0.04 0.01 -0.04 3.93 3.96 1lc3A1 LEU 237 H 0.22 0.59 0.31 -0.55 8.37 8.94 1lc3A1 LEU 237 HA 0.16 0.08 0.79 -0.75 4.35 4.62 1lc3A1 LEU 237 HB2 0.31 0.13 -0.15 -0.04 1.64 1.88 1lc3A1 LEU 237 HB3 0.41 -0.03 0.09 -0.04 1.64 2.06 1lc3A1 LEU 237 HG 0.11 -0.08 -0.27 -0.04 1.64 1.36 1lc3A1 LEU 237 HD13 0.30 0.02 0.12 -0.04 0.93 1.33 1lc3A1 LEU 237 HD23 0.30 -0.00 -0.10 -0.04 0.89 1.05 1lc3A1 GLU 238 H 0.08 0.11 0.21 -0.55 8.60 8.45 1lc3A1 GLU 238 HA 0.01 0.34 1.10 -0.75 4.29 4.99 1lc3A1 GLU 238 HB2 0.04 0.02 0.23 -0.04 2.09 2.34 1lc3A1 GLU 238 HB3 0.05 -0.02 -0.06 -0.04 1.99 1.93 1lc3A1 GLU 238 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 1lc3A1 GLU 238 HG3 0.04 0.02 -0.15 -0.04 2.34 2.21 1lc3A1 GLU 239 H 0.05 0.12 0.17 -0.55 8.60 8.39 1lc3A1 GLU 239 HA -0.03 0.14 0.77 -0.75 4.29 4.41 1lc3A1 GLU 239 HB2 -0.00 0.09 -0.16 -0.04 2.09 1.98 1lc3A1 GLU 239 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1lc3A1 GLU 239 HG2 -0.09 -0.02 -0.34 -0.04 2.34 1.85 1lc3A1 GLU 239 HG3 -0.05 0.03 0.04 -0.04 2.34 2.32 1lc3A1 VAL 240 H -0.10 0.23 0.11 -0.55 8.24 7.94 1lc3A1 VAL 240 HA -0.71 0.23 0.94 -0.75 4.13 3.83 1lc3A1 VAL 240 HB -0.04 -0.04 0.13 -0.04 2.12 2.13 1lc3A1 VAL 240 HG13 -0.25 0.03 -0.02 -0.04 0.97 0.69 1lc3A1 VAL 240 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 1lc3A1 PRO 241 HA -0.14 0.08 0.49 -0.51 4.44 4.36 1lc3A1 PRO 241 HB2 -0.10 -0.02 -0.04 -0.04 2.28 2.08 1lc3A1 PRO 241 HB3 -0.13 0.06 0.06 -0.04 2.02 1.97 1lc3A1 PRO 241 HG2 -0.36 -0.02 0.05 -0.04 2.03 1.65 1lc3A1 PRO 241 HG3 -0.20 0.08 0.05 -0.04 2.03 1.92 1lc3A1 PRO 241 HD2 -1.92 0.11 0.24 -0.04 3.68 2.06 1lc3A1 PRO 241 HD3 -0.54 0.19 0.07 -0.04 3.65 3.33 1lc3A1 SER 242 H -0.06 0.26 0.08 -0.55 8.46 8.20 1lc3A1 SER 242 HA -0.01 0.02 0.77 -0.75 4.49 4.51 1lc3A1 SER 242 HB2 -0.02 0.04 0.22 -0.04 3.95 4.15 1lc3A1 SER 242 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1lc3A1 VAL 243 H -0.00 0.09 0.06 -0.55 8.24 7.84 1lc3A1 VAL 243 HA -0.00 0.28 0.98 -0.75 4.13 4.63 1lc3A1 VAL 243 HB 0.01 0.04 0.14 -0.04 2.12 2.26 1lc3A1 VAL 243 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1lc3A1 VAL 243 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.82 1lc3A1 GLY 244 H 0.02 -0.04 0.05 -0.55 8.43 7.91 1lc3A1 GLY 244 HA2 0.02 0.30 0.89 -0.51 4.01 4.71 1lc3A1 GLY 244 HA3 0.03 -0.06 0.37 -0.51 4.01 3.83 1lc3A1 VAL 245 H 0.03 0.09 0.16 -0.55 8.24 7.98 1lc3A1 VAL 245 HA 0.04 0.29 0.87 -0.75 4.13 4.57 1lc3A1 VAL 245 HB 0.03 0.04 0.15 -0.04 2.12 2.30 1lc3A1 VAL 245 HG13 0.02 0.03 -0.17 -0.04 0.97 0.82 1lc3A1 VAL 245 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1lc3A1 ASN 246 H 0.04 0.04 0.01 -0.55 8.53 8.07 1lc3A1 ASN 246 HA 0.05 0.06 0.34 -0.75 4.76 4.46 1lc3A1 ASN 246 HB2 0.06 0.18 -0.21 -0.04 2.88 2.86 1lc3A1 ASN 246 HB3 0.04 -0.03 0.20 -0.04 2.79 2.97 1lc3A1 ASN 246 HD21 0.10 -0.08 0.02 -0.04 7.03 7.04 1lc3A1 ASN 246 HD22 0.07 0.13 -0.11 -0.04 7.74 7.78 1lc3A1 LYS 247 H 0.04 -0.03 -0.13 -0.55 8.42 7.75 1lc3A1 LYS 247 HA 0.06 0.07 0.41 -0.75 4.32 4.11 1lc3A1 LYS 247 HB2 0.04 -0.01 0.06 -0.04 1.87 1.91 1lc3A1 LYS 247 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 1lc3A1 LYS 247 HG2 0.04 0.02 -0.12 -0.04 1.46 1.36 1lc3A1 LYS 247 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 1lc3A1 LYS 247 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1lc3A1 LYS 247 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1lc3A1 LYS 247 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1lc3A1 LYS 247 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1lc3A1 ASN 248 H 0.07 0.15 0.20 -0.55 8.53 8.41 1lc3A1 ASN 248 HA 0.09 -0.02 0.36 -0.75 4.76 4.44 1lc3A1 ASN 248 HB2 0.05 0.25 -0.04 -0.04 2.88 3.09 1lc3A1 ASN 248 HB3 0.06 -0.04 0.18 -0.04 2.79 2.94 1lc3A1 ASN 248 HD21 0.04 0.04 -0.07 -0.04 7.03 6.99 1lc3A1 ASN 248 HD22 0.04 0.08 -0.16 -0.04 7.74 7.65 1lc3A1 ILE 249 H 0.07 0.35 -0.23 -0.55 8.25 7.90 1lc3A1 ILE 249 HA -0.01 0.16 0.33 -0.75 4.18 3.91 1lc3A1 ILE 249 HB -0.00 0.17 0.04 -0.04 1.89 2.06 1lc3A1 ILE 249 HG12 -0.21 -0.12 -0.08 -0.04 1.49 1.04 1lc3A1 ILE 249 HG13 -0.04 0.10 -0.02 -0.04 1.21 1.20 1lc3A1 ILE 249 HG23 -0.18 -0.02 -0.03 -0.04 0.93 0.67 1lc3A1 ILE 249 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.69 1lc3A1 PHE 250 H 0.24 0.11 -0.14 -0.55 8.34 8.00 1lc3A1 PHE 250 HA 0.01 0.07 0.50 -0.75 4.62 4.44 1lc3A1 PHE 250 HB2 0.01 0.01 0.02 -0.04 3.15 3.15 1lc3A1 PHE 250 HB3 -0.01 0.07 -0.05 -0.04 3.06 3.02 1lc3A1 PHE 250 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.22 1lc3A1 PHE 250 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 1lc3A1 PHE 250 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 1lc3A1 LEU 251 H 0.13 0.09 -0.35 -0.55 8.37 7.69 1lc3A1 LEU 251 HA 0.10 0.09 0.40 -0.75 4.35 4.19 1lc3A1 LEU 251 HB2 0.07 0.11 0.12 -0.04 1.64 1.91 1lc3A1 LEU 251 HB3 0.07 0.06 -0.05 -0.04 1.64 1.68 1lc3A1 LEU 251 HG 0.09 -0.10 0.01 -0.04 1.64 1.60 1lc3A1 LEU 251 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 1lc3A1 LEU 251 HD23 0.08 0.04 -0.04 -0.04 0.89 0.93 1lc3A1 LYS 252 H 0.04 0.37 -0.25 -0.55 8.42 8.02 1lc3A1 LYS 252 HA 0.03 0.07 0.41 -0.75 4.32 4.08 1lc3A1 LYS 252 HB2 -0.00 0.16 0.18 -0.04 1.87 2.16 1lc3A1 LYS 252 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1lc3A1 LYS 252 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1lc3A1 LYS 252 HG3 0.03 0.12 0.02 -0.04 1.46 1.58 1lc3A1 LYS 252 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1lc3A1 LYS 252 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1lc3A1 LYS 252 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1lc3A1 LYS 252 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1lc3A1 ASP 253 H -0.00 0.32 -0.25 -0.55 8.40 7.92 1lc3A1 ASP 253 HA 0.05 0.06 0.42 -0.75 4.63 4.40 1lc3A1 ASP 253 HB2 -0.04 -0.07 0.04 -0.04 2.71 2.60 1lc3A1 ASP 253 HB3 -0.00 0.12 0.14 -0.04 2.70 2.92 1lc3A1 GLN 254 H 0.05 0.53 -0.16 -0.55 8.47 8.34 1lc3A1 GLN 254 HA 0.00 -0.02 0.34 -0.75 4.36 3.93 1lc3A1 GLN 254 HB2 0.07 -0.03 0.04 -0.04 2.15 2.19 1lc3A1 GLN 254 HB3 0.09 0.12 0.09 -0.04 2.02 2.27 1lc3A1 GLN 254 HG2 0.14 0.03 -0.23 -0.04 2.40 2.30 1lc3A1 GLN 254 HG3 0.21 -0.04 -0.04 -0.04 2.39 2.48 1lc3A1 GLN 254 HE21 0.13 0.06 -0.19 -0.04 6.97 6.93 1lc3A1 GLN 254 HE22 0.12 0.04 -0.17 -0.04 7.69 7.65 1lc3A1 ASP 255 H 0.04 0.52 -0.34 -0.55 8.40 8.07 1lc3A1 ASP 255 HA 0.00 0.04 0.34 -0.75 4.63 4.26 1lc3A1 ASP 255 HB2 0.02 0.18 0.14 -0.04 2.71 3.01 1lc3A1 ASP 255 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 1lc3A1 ILE 256 H 0.00 0.38 -0.27 -0.55 8.25 7.81 1lc3A1 ILE 256 HA -0.03 0.04 0.44 -0.75 4.18 3.86 1lc3A1 ILE 256 HB 0.04 0.12 0.13 -0.04 1.89 2.14 1lc3A1 ILE 256 HG12 0.02 -0.02 0.00 -0.04 1.49 1.46 1lc3A1 ILE 256 HG13 0.03 0.16 0.07 -0.04 1.21 1.43 1lc3A1 ILE 256 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 1lc3A1 ILE 256 HD13 0.07 -0.03 -0.04 -0.04 0.88 0.84 1lc3A1 PHE 257 H -0.09 0.43 -0.16 -0.55 8.34 7.98 1lc3A1 PHE 257 HA -0.48 -0.01 0.34 -0.75 4.62 3.73 1lc3A1 PHE 257 HB2 -0.63 -0.06 0.03 -0.04 3.15 2.44 1lc3A1 PHE 257 HB3 -0.24 0.16 0.10 -0.04 3.06 3.04 1lc3A1 PHE 257 HD2 -0.18 -0.01 -0.12 -0.04 7.28 6.93 1lc3A1 PHE 257 HE2 0.04 0.06 -0.24 -0.04 7.38 7.20 1lc3A1 PHE 257 HZ 0.01 0.03 -0.28 -0.04 7.32 7.04 1lc3A1 VAL 258 H -0.08 0.62 -0.19 -0.55 8.24 8.04 1lc3A1 VAL 258 HA -0.45 0.03 0.37 -0.75 4.13 3.33 1lc3A1 VAL 258 HB -0.13 0.11 0.11 -0.04 2.12 2.16 1lc3A1 VAL 258 HG13 -0.43 -0.00 -0.14 -0.04 0.97 0.36 1lc3A1 VAL 258 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1lc3A1 GLN 259 H -0.18 0.48 -0.26 -0.55 8.47 7.96 1lc3A1 GLN 259 HA -0.20 0.03 0.36 -0.75 4.36 3.80 1lc3A1 GLN 259 HB2 -0.10 0.17 0.14 -0.04 2.15 2.32 1lc3A1 GLN 259 HB3 -0.09 -0.08 -0.10 -0.04 2.02 1.71 1lc3A1 GLN 259 HG2 -0.10 0.23 0.06 -0.04 2.40 2.55 1lc3A1 GLN 259 HG3 -0.06 -0.07 -0.02 -0.04 2.39 2.20 1lc3A1 GLN 259 HE21 -0.07 0.01 -0.01 -0.04 6.97 6.86 1lc3A1 GLN 259 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.56 1lc3A1 LYS 260 H -0.25 0.43 -0.31 -0.55 8.42 7.73 1lc3A1 LYS 260 HA -0.13 -0.06 0.47 -0.75 4.32 3.85 1lc3A1 LYS 260 HB2 -0.33 0.18 0.13 -0.04 1.87 1.81 1lc3A1 LYS 260 HB3 -0.14 -0.03 -0.00 -0.04 1.79 1.58 1lc3A1 LYS 260 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1lc3A1 LYS 260 HG3 -0.07 0.15 -0.00 -0.04 1.46 1.50 1lc3A1 LYS 260 HD2 0.10 -0.03 -0.08 -0.04 1.69 1.64 1lc3A1 LYS 260 HD3 0.15 0.01 -0.06 -0.04 1.68 1.74 1lc3A1 LYS 260 HE2 0.14 -0.02 -0.06 -0.04 2.99 3.01 1lc3A1 LYS 260 HE3 0.16 -0.00 -0.12 -0.04 2.99 2.99 1lc3A1 LEU 261 H -0.59 0.45 -0.09 -0.55 8.37 7.59 1lc3A1 LEU 261 HA -0.61 0.04 0.46 -0.75 4.35 3.49 1lc3A1 LEU 261 HB2 -0.77 0.09 0.14 -0.04 1.64 1.06 1lc3A1 LEU 261 HB3 -1.48 0.02 0.04 -0.04 1.64 0.19 1lc3A1 LEU 261 HG -1.45 0.13 -0.03 -0.04 1.64 0.25 1lc3A1 LEU 261 HD13 -0.96 -0.02 -0.09 -0.04 0.93 -0.18 1lc3A1 LEU 261 HD23 -1.10 -0.01 -0.01 -0.04 0.89 -0.28 1lc3A1 LEU 262 H -0.29 0.38 -0.34 -0.55 8.37 7.57 1lc3A1 LEU 262 HA -0.01 0.13 0.56 -0.75 4.35 4.28 1lc3A1 LEU 262 HB2 -0.19 -0.01 0.06 -0.04 1.64 1.46 1lc3A1 LEU 262 HB3 -0.10 -0.05 0.10 -0.04 1.64 1.55 1lc3A1 LEU 262 HG -0.39 0.15 -0.01 -0.04 1.64 1.35 1lc3A1 LEU 262 HD13 -0.68 -0.04 -0.07 -0.04 0.93 0.09 1lc3A1 LEU 262 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 1lc3A1 ASP 263 H -0.13 0.34 -0.68 -0.55 8.40 7.37 1lc3A1 ASP 263 HA -0.05 0.02 0.34 -0.75 4.63 4.18 1lc3A1 ASP 263 HB2 -0.01 0.07 -0.14 -0.04 2.71 2.60 1lc3A1 ASP 263 HB3 -0.01 0.13 0.06 -0.04 2.70 2.84 1lc3A1 GLN 264 H -0.09 0.58 -0.08 -0.55 8.47 8.33 1lc3A1 GLN 264 HA -0.03 0.18 0.76 -0.75 4.36 4.52 1lc3A1 GLN 264 HB2 -0.09 0.02 0.04 -0.04 2.15 2.08 1lc3A1 GLN 264 HB3 -0.05 -0.10 0.13 -0.04 2.02 1.97 1lc3A1 GLN 264 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.27 1lc3A1 GLN 264 HG3 -0.06 0.24 -0.30 -0.04 2.39 2.23 1lc3A1 GLN 264 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1lc3A1 GLN 264 HE22 -0.01 0.08 -0.02 -0.04 7.69 7.69 1lc3A1 VAL 265 H -0.04 0.18 -0.23 -0.55 8.24 7.60 1lc3A1 VAL 265 HA -0.02 0.12 0.88 -0.75 4.13 4.36 1lc3A1 VAL 265 HB -0.02 0.03 0.01 -0.04 2.12 2.11 1lc3A1 VAL 265 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1lc3A1 VAL 265 HG23 -0.04 0.02 -0.27 -0.04 0.95 0.61 1lc3A1 SER 266 H -0.01 0.12 0.10 -0.55 8.46 8.12 1lc3A1 SER 266 HA -0.01 0.19 0.36 -0.75 4.49 4.28 1lc3A1 SER 266 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1lc3A1 SER 266 HB3 -0.01 0.15 0.13 -0.04 3.93 4.16 1lc3A1 ALA 267 H -0.00 0.21 0.19 -0.55 8.40 8.25 1lc3A1 ALA 267 HA 0.00 0.16 0.43 -0.75 4.34 4.18 1lc3A1 ALA 267 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1lc3A1 GLU 268 H -0.01 0.09 -0.14 -0.55 8.60 7.99 1lc3A1 GLU 268 HA -0.02 0.11 0.41 -0.75 4.29 4.04 1lc3A1 GLU 268 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1lc3A1 GLU 268 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.97 1lc3A1 GLU 268 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1lc3A1 GLU 268 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1lc3A1 ASP 269 H -0.01 0.08 -0.28 -0.55 8.40 7.64 1lc3A1 ASP 269 HA -0.01 0.07 0.42 -0.75 4.63 4.35 1lc3A1 ASP 269 HB2 -0.00 0.09 0.07 -0.04 2.71 2.82 1lc3A1 ASP 269 HB3 0.00 0.03 -0.03 -0.04 2.70 2.67 1lc3A1 LEU 270 H -0.00 0.55 -0.22 -0.55 8.37 8.15 1lc3A1 LEU 270 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1lc3A1 LEU 270 HB2 0.00 0.09 0.13 -0.04 1.64 1.82 1lc3A1 LEU 270 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 1lc3A1 LEU 270 HG 0.02 0.04 -0.12 -0.04 1.64 1.54 1lc3A1 LEU 270 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1lc3A1 LEU 270 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1lc3A1 ALA 271 H -0.03 0.54 -0.19 -0.55 8.40 8.17 1lc3A1 ALA 271 HA -0.10 0.03 0.44 -0.75 4.34 3.95 1lc3A1 ALA 271 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1lc3A1 ALA 272 H -0.04 0.59 -0.10 -0.55 8.40 8.31 1lc3A1 ALA 272 HA -0.06 0.01 0.42 -0.75 4.34 3.96 1lc3A1 ALA 272 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1lc3A1 GLU 273 H -0.04 0.55 -0.18 -0.55 8.60 8.38 1lc3A1 GLU 273 HA -0.04 0.01 0.41 -0.75 4.29 3.91 1lc3A1 GLU 273 HB2 0.01 0.03 0.11 -0.04 2.09 2.21 1lc3A1 GLU 273 HB3 0.00 0.15 0.17 -0.04 1.99 2.27 1lc3A1 GLU 273 HG2 0.05 -0.04 -0.21 -0.04 2.34 2.11 1lc3A1 GLU 273 HG3 0.02 -0.06 0.04 -0.04 2.34 2.29 1lc3A1 LYS 274 H -0.17 0.57 -0.10 -0.55 8.42 8.18 1lc3A1 LYS 274 HA -0.45 -0.04 0.40 -0.75 4.32 3.47 1lc3A1 LYS 274 HB2 -0.64 0.09 0.15 -0.04 1.87 1.42 1lc3A1 LYS 274 HB3 -0.36 0.12 0.16 -0.04 1.79 1.66 1lc3A1 LYS 274 HG2 -0.68 -0.05 -0.19 -0.04 1.46 0.51 1lc3A1 LYS 274 HG3 -2.04 -0.07 0.04 -0.04 1.46 -0.65 1lc3A1 LYS 274 HD2 -0.71 0.05 0.00 -0.04 1.69 0.99 1lc3A1 LYS 274 HD3 -0.38 0.03 -0.02 -0.04 1.68 1.27 1lc3A1 LYS 274 HE2 -0.38 -0.03 -0.05 -0.04 2.99 2.48 1lc3A1 LYS 274 HE3 -0.80 -0.05 -0.02 -0.04 2.99 2.08 1lc3A1 LYS 275 H -0.15 0.60 -0.22 -0.55 8.42 8.10 1lc3A1 LYS 275 HA -0.09 -0.02 0.39 -0.75 4.32 3.84 1lc3A1 LYS 275 HB2 -0.09 0.08 0.13 -0.04 1.87 1.95 1lc3A1 LYS 275 HB3 -0.07 0.15 0.15 -0.04 1.79 1.98 1lc3A1 LYS 275 HG2 -0.06 -0.04 -0.14 -0.04 1.46 1.18 1lc3A1 LYS 275 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 1lc3A1 LYS 275 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1lc3A1 LYS 275 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 1lc3A1 LYS 275 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.82 1lc3A1 LYS 275 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1lc3A1 ARG 276 H -0.07 0.54 -0.18 -0.55 8.46 8.20 1lc3A1 ARG 276 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1lc3A1 ARG 276 HB2 -0.05 0.10 0.11 -0.04 1.90 2.02 1lc3A1 ARG 276 HB3 -0.07 0.08 0.14 -0.04 1.80 1.91 1lc3A1 ARG 276 HG2 -0.04 -0.12 -0.10 -0.04 1.67 1.37 1lc3A1 ARG 276 HG3 -0.04 0.04 -0.09 -0.04 1.67 1.54 1lc3A1 ARG 276 HD2 -0.10 0.01 -0.08 -0.04 3.22 3.01 1lc3A1 ARG 276 HD3 -0.09 0.04 -0.04 -0.04 3.22 3.10 1lc3A1 ILE 277 H -0.04 0.68 -0.02 -0.55 8.25 8.32 1lc3A1 ILE 277 HA 0.02 -0.03 0.40 -0.75 4.18 3.81 1lc3A1 ILE 277 HB 0.05 0.15 0.18 -0.04 1.89 2.23 1lc3A1 ILE 277 HG12 0.12 -0.09 0.03 -0.04 1.49 1.51 1lc3A1 ILE 277 HG13 0.01 0.13 0.08 -0.04 1.21 1.39 1lc3A1 ILE 277 HG23 0.40 -0.03 -0.14 -0.04 0.93 1.11 1lc3A1 ILE 277 HD13 0.28 -0.00 -0.03 -0.04 0.88 1.08 1lc3A1 MET 278 H -0.01 0.74 -0.11 -0.55 8.47 8.55 1lc3A1 MET 278 HA 0.23 -0.06 0.44 -0.75 4.52 4.37 1lc3A1 MET 278 HB2 0.02 0.17 0.11 -0.04 2.15 2.41 1lc3A1 MET 278 HB3 0.23 -0.07 0.00 -0.04 2.03 2.15 1lc3A1 MET 278 HG2 -0.28 0.16 0.04 -0.04 2.63 2.51 1lc3A1 MET 278 HG3 -0.17 0.00 -0.03 -0.04 2.56 2.33 1lc3A1 MET 278 HE3 -0.30 0.01 -0.07 -0.04 2.10 1.70 1lc3A1 HIS 279 H 0.15 0.56 -0.23 -0.55 8.41 8.34 1lc3A1 HIS 279 HA 0.03 0.01 0.47 -0.75 4.63 4.39 1lc3A1 HIS 279 HB2 -0.01 0.10 0.15 -0.04 3.26 3.47 1lc3A1 HIS 279 HB3 -0.02 0.11 0.19 -0.04 3.20 3.44 1lc3A1 HIS 279 HD2 -0.04 0.05 -0.08 -0.04 6.97 6.86 1lc3A1 HIS 279 HE1 -0.02 0.30 0.10 -0.04 7.75 8.09 1lc3A1 CYS 280 H 0.04 0.66 -0.09 -0.55 8.50 8.56 1lc3A1 CYS 280 HA -0.18 0.02 0.42 -0.75 4.58 4.09 1lc3A1 CYS 280 HB2 -0.02 0.13 0.15 -0.04 2.97 3.18 1lc3A1 CYS 280 HB3 -0.09 -0.07 -0.01 -0.04 2.97 2.76 1lc3A1 LEU 281 H 0.11 0.60 -0.10 -0.55 8.37 8.44 1lc3A1 LEU 281 HA 0.06 0.00 0.40 -0.75 4.35 4.06 1lc3A1 LEU 281 HB2 0.33 0.14 0.12 -0.04 1.64 2.19 1lc3A1 LEU 281 HB3 0.39 -0.14 -0.07 -0.04 1.64 1.79 1lc3A1 LEU 281 HG 0.22 0.15 0.06 -0.04 1.64 2.03 1lc3A1 LEU 281 HD13 0.29 -0.02 -0.09 -0.04 0.93 1.07 1lc3A1 LEU 281 HD23 0.35 -0.05 -0.03 -0.04 0.89 1.13 1lc3A1 GLY 282 H 0.12 0.64 -0.26 -0.55 8.43 8.38 1lc3A1 GLY 282 HA2 -0.33 -0.09 0.43 -0.51 4.01 3.51 1lc3A1 GLY 282 HA3 -0.35 0.15 0.33 -0.51 4.01 3.63 1lc3A1 LEU 283 H -0.21 0.60 -0.14 -0.55 8.37 8.07 1lc3A1 LEU 283 HA -0.13 0.03 0.45 -0.75 4.35 3.94 1lc3A1 LEU 283 HB2 -0.20 0.12 0.17 -0.04 1.64 1.69 1lc3A1 LEU 283 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.41 1lc3A1 LEU 283 HG -0.56 0.12 0.06 -0.04 1.64 1.22 1lc3A1 LEU 283 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.58 1lc3A1 LEU 283 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.76 1lc3A1 ALA 284 H -0.17 0.63 -0.16 -0.55 8.40 8.16 1lc3A1 ALA 284 HA -0.11 -0.01 0.33 -0.75 4.34 3.79 1lc3A1 ALA 284 HB3 -0.86 0.01 -0.07 -0.04 1.41 0.45 1lc3A1 SER 285 H -0.08 0.60 -0.24 -0.55 8.46 8.20 1lc3A1 SER 285 HA 0.27 -0.02 0.41 -0.75 4.49 4.40 1lc3A1 SER 285 HB2 0.34 -0.12 0.11 -0.04 3.95 4.25 1lc3A1 SER 285 HB3 0.03 0.21 0.20 -0.04 3.93 4.33 1lc3A1 ASP 286 H -0.07 0.59 -0.12 -0.55 8.40 8.25 1lc3A1 ASP 286 HA -0.05 0.01 0.46 -0.75 4.63 4.30 1lc3A1 ASP 286 HB2 -0.06 0.09 0.17 -0.04 2.71 2.86 1lc3A1 ASP 286 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.61 1lc3A1 ILE 287 H -0.04 0.69 -0.13 -0.55 8.25 8.22 1lc3A1 ILE 287 HA -0.01 0.04 0.37 -0.75 4.18 3.82 1lc3A1 ILE 287 HB 0.05 0.07 0.13 -0.04 1.89 2.10 1lc3A1 ILE 287 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 1lc3A1 ILE 287 HG13 0.04 0.16 0.05 -0.04 1.21 1.41 1lc3A1 ILE 287 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.78 1lc3A1 ILE 287 HD13 0.24 -0.03 -0.14 -0.04 0.88 0.91 1lc3A1 GLN 288 H -0.12 0.53 -0.22 -0.55 8.47 8.11 1lc3A1 GLN 288 HA -1.14 -0.03 0.37 -0.75 4.36 2.80 1lc3A1 GLN 288 HB2 -0.38 0.00 0.13 -0.04 2.15 1.86 1lc3A1 GLN 288 HB3 -0.22 0.16 0.15 -0.04 2.02 2.07 1lc3A1 GLN 288 HG2 -0.70 0.02 -0.11 -0.04 2.40 1.58 1lc3A1 GLN 288 HG3 -2.07 -0.08 0.06 -0.04 2.39 0.27 1lc3A1 GLN 288 HE21 -0.03 0.00 0.03 -0.04 6.97 6.93 1lc3A1 GLN 288 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1lc3A1 LYS 289 H -0.13 0.45 -0.19 -0.55 8.42 7.99 1lc3A1 LYS 289 HA -0.07 -0.02 0.47 -0.75 4.32 3.94 1lc3A1 LYS 289 HB2 -0.04 0.15 0.18 -0.04 1.87 2.12 1lc3A1 LYS 289 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1lc3A1 LYS 289 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 1lc3A1 LYS 289 HG3 -0.04 0.13 0.11 -0.04 1.46 1.62 1lc3A1 LYS 289 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1lc3A1 LYS 289 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1lc3A1 LYS 289 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 1lc3A1 LYS 289 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1lc3A1 LEU 290 H -0.06 0.49 -0.16 -0.55 8.37 8.08 1lc3A1 LEU 290 HA -0.01 0.02 0.45 -0.75 4.35 4.06 1lc3A1 LEU 290 HB2 -0.01 0.07 0.13 -0.04 1.64 1.78 1lc3A1 LEU 290 HB3 -0.00 0.02 0.07 -0.04 1.64 1.69 1lc3A1 LEU 290 HG -0.02 0.15 0.01 -0.04 1.64 1.75 1lc3A1 LEU 290 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1lc3A1 LEU 290 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1lc3A1 CYS 291 H -0.08 0.35 -0.29 -0.55 8.50 7.93 1lc3A1 CYS 291 HA 0.05 0.11 0.55 -0.75 4.58 4.53 1lc3A1 CYS 291 HB2 -0.06 0.04 0.09 -0.04 2.97 3.00 1lc3A1 CYS 291 HB3 0.18 -0.08 -0.03 -0.04 2.97 3.00 1lc3A1 HIS 292 H -0.05 0.48 0.00 -0.55 8.41 8.30 1lc3A1 HIS 292 HA 0.00 0.12 0.77 -0.75 4.63 4.77 1lc3A1 HIS 292 HB2 -0.10 0.06 0.13 -0.04 3.26 3.31 1lc3A1 HIS 292 HB3 -0.04 -0.03 -0.01 -0.04 3.20 3.07 1lc3A1 HIS 292 HD2 0.08 0.09 -0.21 -0.04 6.97 6.88 1lc3A1 HIS 292 HE1 0.05 -0.08 -0.00 -0.04 7.75 7.67 1lc3A1 GLN 293 H 0.04 0.52 0.01 -0.55 8.47 8.50 1lc3A1 GLN 293 HA 0.03 0.05 0.34 -0.75 4.36 4.03 1lc3A1 GLN 293 HB2 0.01 0.15 0.12 -0.04 2.15 2.39 1lc3A1 GLN 293 HB3 0.01 -0.06 0.08 -0.04 2.02 2.02 1lc3A1 GLN 293 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 1lc3A1 GLN 293 HG3 0.01 0.03 0.19 -0.04 2.39 2.58 1lc3A1 GLN 293 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1lc3A1 GLN 293 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65