============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 19.706 33.846 2.398 -99.200 -91.000 TRP 3 1.040 20.226 40.114 7.175 -99.200 -91.000 TRP6 3 1.020 19.745 41.253 9.187 -99.200 -91.000 HIS 8 0.900 31.187 48.552 1.678 -99.200 -91.000 PHE 21 1.000 33.416 53.796 19.240 -99.200 -91.000 PHE 41 1.000 38.827 36.280 39.684 -99.200 -91.000 TRP 58 1.040 42.623 52.023 25.154 -99.200 -91.000 TRP6 58 1.020 44.862 51.532 25.768 -99.200 -91.000 PHE 77 1.000 21.985 50.202 30.056 -99.200 -91.000 TYR 82 0.840 11.856 42.896 23.393 -99.200 -91.000 TYR 85 0.840 6.270 33.764 13.731 -99.200 -91.000 HIS 109 0.900 4.924 52.033 18.784 -99.200 -91.000 PHE 111 1.000 9.048 42.067 15.213 -99.200 -91.000 HIS 114 0.900 9.496 48.559 8.924 -99.200 -91.000 TYR 126 0.840 8.483 27.007 17.701 -99.200 -91.000 PHE 128 1.000 15.314 31.657 15.022 -99.200 -91.000 TYR 133 0.840 27.988 35.391 14.149 -99.200 -91.000 HIS 165 0.900 35.850 33.880 4.941 -99.200 -91.000 TYR 168 0.840 26.439 30.130 13.084 -99.200 -91.000 TYR 175 0.840 33.724 33.722 25.692 -99.200 -91.000 TRP 195 1.040 19.295 32.887 20.788 -99.200 -91.000 TRP6 195 1.020 18.038 31.128 21.785 -99.200 -91.000 PHE 232 1.000 16.659 36.861 5.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfpA1 SER 5 HA 0.12 0.08 0.05 -0.75 4.49 3.98 1lfpA1 SER 5 HB2 0.10 -0.10 0.07 -0.04 3.95 3.98 1lfpA1 SER 5 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 1lfpA1 HIS 6 H 0.17 0.23 0.02 -0.55 8.41 8.28 1lfpA1 HIS 6 HA 0.30 -0.10 0.33 -0.75 4.63 4.41 1lfpA1 HIS 6 HB2 0.07 0.02 0.17 -0.04 3.26 3.49 1lfpA1 HIS 6 HB3 -0.02 0.07 0.09 -0.04 3.20 3.30 1lfpA1 HIS 6 HD2 0.04 0.17 0.13 -0.04 6.97 7.27 1lfpA1 HIS 6 HE1 0.15 0.72 0.19 -0.04 7.75 8.76 1lfpA1 TRP 7 H 0.49 0.07 0.27 -0.55 7.97 8.25 1lfpA1 TRP 7 HA 0.14 -0.20 0.49 -0.75 4.62 4.30 1lfpA1 TRP 7 HB2 0.05 0.11 -0.26 -0.04 3.23 3.09 1lfpA1 TRP 7 HB3 0.07 0.04 0.23 -0.04 3.23 3.53 1lfpA1 TRP 7 HD1 0.29 -0.01 0.03 -0.04 7.22 7.49 1lfpA1 TRP 7 HE1 0.03 0.06 -0.02 -0.04 10.20 10.23 1lfpA1 TRP 7 HE3 0.05 0.08 0.03 -0.04 7.59 7.70 1lfpA1 TRP 7 HZ2 -0.01 -0.00 -0.09 -0.04 7.44 7.30 1lfpA1 TRP 7 HZ3 0.01 0.08 -0.03 -0.04 7.13 7.15 1lfpA1 TRP 7 HH2 -0.01 0.05 -0.21 -0.04 7.19 6.98 1lfpA1 ALA 8 H -0.04 0.00 0.18 -0.55 8.40 8.00 1lfpA1 ALA 8 HA 0.02 0.11 0.35 -0.75 4.34 4.07 1lfpA1 ALA 8 HB3 0.08 0.04 -0.06 -0.04 1.41 1.43 1lfpA1 GLN 9 H -0.35 0.17 0.12 -0.55 8.47 7.87 1lfpA1 GLN 9 HA -0.12 0.09 0.81 -0.75 4.36 4.38 1lfpA1 GLN 9 HB2 -0.12 0.05 0.13 -0.04 2.15 2.18 1lfpA1 GLN 9 HB3 -0.43 0.05 0.24 -0.04 2.02 1.84 1lfpA1 GLN 9 HG2 -0.19 -0.03 -0.19 -0.04 2.40 1.95 1lfpA1 GLN 9 HG3 -0.11 -0.02 0.04 -0.04 2.39 2.26 1lfpA1 GLN 9 HE21 -0.02 0.58 0.24 -0.04 6.97 7.73 1lfpA1 GLN 9 HE22 -0.08 -0.07 0.04 -0.04 7.69 7.54 1lfpA1 ILE 10 H -0.12 0.24 0.11 -0.55 8.25 7.94 1lfpA1 ILE 10 HA -0.16 0.21 0.59 -0.75 4.18 4.07 1lfpA1 ILE 10 HB -0.08 -0.07 -0.10 -0.04 1.89 1.61 1lfpA1 ILE 10 HG12 -0.07 0.13 -0.01 -0.04 1.49 1.50 1lfpA1 ILE 10 HG13 -0.06 -0.14 -0.22 -0.04 1.21 0.74 1lfpA1 ILE 10 HG23 -0.09 0.03 -0.21 -0.04 0.93 0.62 1lfpA1 ILE 10 HD13 -0.03 -0.19 0.01 -0.04 0.88 0.62 1lfpA1 LYS 11 H -0.17 -0.02 -0.20 -0.55 8.42 7.47 1lfpA1 LYS 11 HA -0.25 0.01 0.31 -0.75 4.32 3.63 1lfpA1 LYS 11 HB2 -0.37 0.49 -0.00 -0.04 1.87 1.95 1lfpA1 LYS 11 HB3 -0.87 0.01 0.01 -0.04 1.79 0.90 1lfpA1 LYS 11 HG2 -0.20 -0.00 -0.04 -0.04 1.46 1.17 1lfpA1 LYS 11 HG3 -0.19 -0.09 -0.27 -0.04 1.46 0.87 1lfpA1 LYS 11 HD2 -0.14 0.02 -0.03 -0.04 1.69 1.49 1lfpA1 LYS 11 HD3 -0.11 -0.07 -0.08 -0.04 1.68 1.38 1lfpA1 LYS 11 HE2 -0.15 0.32 0.07 -0.04 2.99 3.19 1lfpA1 LYS 11 HE3 -0.08 -0.06 0.00 -0.04 2.99 2.81 1lfpA1 HIS 12 H -0.12 0.22 -0.95 -0.55 8.41 7.02 1lfpA1 HIS 12 HA -0.03 -0.16 0.24 -0.75 4.63 3.93 1lfpA1 HIS 12 HB2 -0.02 -0.05 0.10 -0.04 3.26 3.25 1lfpA1 HIS 12 HB3 -0.02 0.01 0.37 -0.04 3.20 3.51 1lfpA1 HIS 12 HD2 -0.01 -0.07 0.08 -0.04 6.97 6.92 1lfpA1 HIS 12 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 1lfpA1 LYS 13 H 0.02 -0.03 0.04 -0.55 8.42 7.89 1lfpA1 LYS 13 HA 0.00 -0.08 0.38 -0.75 4.32 3.87 1lfpA1 LYS 13 HB2 0.01 -0.07 -0.03 -0.04 1.87 1.73 1lfpA1 LYS 13 HB3 0.03 0.23 0.13 -0.04 1.79 2.14 1lfpA1 LYS 13 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1lfpA1 LYS 13 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1lfpA1 LYS 13 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1lfpA1 LYS 13 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1lfpA1 LYS 13 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 1lfpA1 LYS 13 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1lfpA1 LYS 14 H -0.01 -0.05 0.01 -0.55 8.42 7.81 1lfpA1 LYS 14 HA -0.02 -0.01 0.29 -0.75 4.32 3.83 1lfpA1 LYS 14 HB2 0.01 0.23 -0.31 -0.04 1.87 1.75 1lfpA1 LYS 14 HB3 -0.01 -0.18 0.05 -0.04 1.79 1.61 1lfpA1 LYS 14 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 1lfpA1 LYS 14 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.31 1lfpA1 LYS 14 HD2 0.00 -0.09 -0.04 -0.04 1.69 1.52 1lfpA1 LYS 14 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 1lfpA1 LYS 14 HE2 0.03 0.07 -0.02 -0.04 2.99 3.03 1lfpA1 LYS 14 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1lfpA1 ALA 15 H -0.03 -0.01 0.11 -0.55 8.40 7.92 1lfpA1 ALA 15 HA -0.08 0.30 0.43 -0.75 4.34 4.24 1lfpA1 ALA 15 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 1lfpA1 LYS 16 H -0.03 0.00 0.00 -0.55 8.42 7.84 1lfpA1 LYS 16 HA 0.00 0.20 0.42 -0.75 4.32 4.18 1lfpA1 LYS 16 HB2 -0.03 -0.01 -0.08 -0.04 1.87 1.70 1lfpA1 LYS 16 HB3 -0.03 -0.35 0.13 -0.04 1.79 1.49 1lfpA1 LYS 16 HG2 -0.00 0.54 0.13 -0.04 1.46 2.09 1lfpA1 LYS 16 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 1lfpA1 LYS 16 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1lfpA1 LYS 16 HD3 -0.00 -0.16 0.05 -0.04 1.68 1.53 1lfpA1 LYS 16 HE2 0.07 0.33 0.16 -0.04 2.99 3.51 1lfpA1 LYS 16 HE3 0.06 -0.04 0.03 -0.04 2.99 3.00 1lfpA1 VAL 17 H -0.01 0.32 0.03 -0.55 8.24 8.02 1lfpA1 VAL 17 HA -0.06 0.10 0.47 -0.75 4.13 3.89 1lfpA1 VAL 17 HB -0.01 0.02 0.18 -0.04 2.12 2.27 1lfpA1 VAL 17 HG13 -0.00 0.03 0.11 -0.04 0.97 1.06 1lfpA1 VAL 17 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1lfpA1 ASP 18 H -0.06 0.23 -0.46 -0.55 8.40 7.56 1lfpA1 ASP 18 HA -0.05 0.17 0.52 -0.75 4.63 4.51 1lfpA1 ASP 18 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1lfpA1 ASP 18 HB3 -0.02 0.09 -0.36 -0.04 2.70 2.37 1lfpA1 ALA 19 H -0.04 0.13 0.11 -0.55 8.40 8.05 1lfpA1 ALA 19 HA -0.04 0.17 0.58 -0.75 4.34 4.30 1lfpA1 ALA 19 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1lfpA1 GLN 20 H -0.06 0.12 0.06 -0.55 8.47 8.05 1lfpA1 GLN 20 HA -0.07 0.18 0.69 -0.75 4.36 4.41 1lfpA1 GLN 20 HB2 -0.06 0.20 0.22 -0.04 2.15 2.46 1lfpA1 GLN 20 HB3 -0.07 -0.01 0.15 -0.04 2.02 2.05 1lfpA1 GLN 20 HG2 -0.04 -0.06 -0.05 -0.04 2.40 2.21 1lfpA1 GLN 20 HG3 -0.04 0.00 -0.05 -0.04 2.39 2.26 1lfpA1 GLN 20 HE21 -0.03 0.08 -0.03 -0.04 6.97 6.94 1lfpA1 GLN 20 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.56 1lfpA1 ARG 21 H -0.16 0.22 -0.41 -0.55 8.46 7.57 1lfpA1 ARG 21 HA -0.41 0.07 0.36 -0.75 4.34 3.61 1lfpA1 ARG 21 HB2 -0.76 0.05 -0.08 -0.04 1.90 1.07 1lfpA1 ARG 21 HB3 -0.47 0.07 0.02 -0.04 1.80 1.38 1lfpA1 ARG 21 HG2 -0.15 -0.12 -0.12 -0.04 1.67 1.23 1lfpA1 ARG 21 HG3 -0.16 -0.01 0.02 -0.04 1.67 1.47 1lfpA1 ARG 21 HD2 -0.11 0.00 -0.01 -0.04 3.22 3.06 1lfpA1 ARG 21 HD3 -0.12 0.03 -0.12 -0.04 3.22 2.97 1lfpA1 GLY 22 H -0.15 0.21 -0.12 -0.55 8.43 7.82 1lfpA1 GLY 22 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 1lfpA1 GLY 22 HA3 -0.04 0.08 0.28 -0.51 4.01 3.83 1lfpA1 LYS 23 H -0.07 0.13 -0.23 -0.55 8.42 7.69 1lfpA1 LYS 23 HA 0.00 0.06 0.43 -0.75 4.32 4.06 1lfpA1 LYS 23 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 1lfpA1 LYS 23 HB3 -0.02 0.09 -0.04 -0.04 1.79 1.78 1lfpA1 LYS 23 HG2 -0.01 0.10 -0.00 -0.04 1.46 1.51 1lfpA1 LYS 23 HG3 -0.01 -0.08 0.01 -0.04 1.46 1.35 1lfpA1 LYS 23 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1lfpA1 LYS 23 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1lfpA1 LYS 23 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1lfpA1 LYS 23 HE3 -0.04 -0.09 0.07 -0.04 2.99 2.88 1lfpA1 LEU 24 H -0.10 0.40 -0.10 -0.55 8.37 8.03 1lfpA1 LEU 24 HA 0.02 0.08 0.45 -0.75 4.35 4.15 1lfpA1 LEU 24 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.61 1lfpA1 LEU 24 HB3 -0.18 0.06 0.17 -0.04 1.64 1.65 1lfpA1 LEU 24 HG 0.16 -0.01 -0.21 -0.04 1.64 1.54 1lfpA1 LEU 24 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1lfpA1 LEU 24 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 1lfpA1 PHE 25 H -0.03 0.77 -0.02 -0.55 8.34 8.51 1lfpA1 PHE 25 HA 0.00 0.01 0.42 -0.75 4.62 4.30 1lfpA1 PHE 25 HB2 0.01 0.07 0.12 -0.04 3.15 3.30 1lfpA1 PHE 25 HB3 0.01 -0.07 -0.02 -0.04 3.06 2.94 1lfpA1 PHE 25 HD2 0.01 -0.09 -0.11 -0.04 7.28 7.05 1lfpA1 PHE 25 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 1lfpA1 PHE 25 HZ 0.02 0.21 0.04 -0.04 7.32 7.55 1lfpA1 SER 26 H 0.11 0.54 -0.28 -0.55 8.46 8.28 1lfpA1 SER 26 HA 0.05 -0.03 0.47 -0.75 4.49 4.23 1lfpA1 SER 26 HB2 0.05 -0.00 0.13 -0.04 3.95 4.09 1lfpA1 SER 26 HB3 0.04 0.20 0.21 -0.04 3.93 4.33 1lfpA1 LYS 27 H 0.05 0.47 -0.16 -0.55 8.42 8.22 1lfpA1 LYS 27 HA -0.01 0.04 0.49 -0.75 4.32 4.08 1lfpA1 LYS 27 HB2 0.03 0.09 0.21 -0.04 1.87 2.17 1lfpA1 LYS 27 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 1lfpA1 LYS 27 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 1lfpA1 LYS 27 HG3 0.02 0.08 0.14 -0.04 1.46 1.66 1lfpA1 LYS 27 HD2 0.01 -0.14 0.02 -0.04 1.69 1.54 1lfpA1 LYS 27 HD3 0.02 -0.00 0.14 -0.04 1.68 1.79 1lfpA1 LYS 27 HE2 0.02 0.19 0.12 -0.04 2.99 3.28 1lfpA1 LYS 27 HE3 0.01 -0.21 -0.00 -0.04 2.99 2.75 1lfpA1 LEU 28 H 0.08 0.50 -0.08 -0.55 8.37 8.31 1lfpA1 LEU 28 HA 0.01 0.02 0.46 -0.75 4.35 4.09 1lfpA1 LEU 28 HB2 0.08 0.05 0.14 -0.04 1.64 1.86 1lfpA1 LEU 28 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1lfpA1 LEU 28 HG 0.11 0.00 -0.07 -0.04 1.64 1.63 1lfpA1 LEU 28 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1lfpA1 LEU 28 HD23 0.08 0.10 -0.06 -0.04 0.89 0.97 1lfpA1 ILE 29 H 0.01 0.70 -0.19 -0.55 8.25 8.21 1lfpA1 ILE 29 HA -0.05 -0.01 0.43 -0.75 4.18 3.79 1lfpA1 ILE 29 HB -0.03 0.21 0.20 -0.04 1.89 2.23 1lfpA1 ILE 29 HG12 -0.03 -0.05 0.00 -0.04 1.49 1.37 1lfpA1 ILE 29 HG13 0.00 0.28 0.09 -0.04 1.21 1.53 1lfpA1 ILE 29 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.67 1lfpA1 ILE 29 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.77 1lfpA1 ARG 30 H -0.10 0.55 -0.15 -0.55 8.46 8.21 1lfpA1 ARG 30 HA -0.38 -0.03 0.38 -0.75 4.34 3.55 1lfpA1 ARG 30 HB2 -0.13 0.18 0.20 -0.04 1.90 2.11 1lfpA1 ARG 30 HB3 -0.13 -0.02 -0.09 -0.04 1.80 1.52 1lfpA1 ARG 30 HG2 -0.19 0.13 0.01 -0.04 1.67 1.59 1lfpA1 ARG 30 HG3 -0.64 -0.14 -0.04 -0.04 1.67 0.81 1lfpA1 ARG 30 HD2 -0.76 -0.10 -0.04 -0.04 3.22 2.28 1lfpA1 ARG 30 HD3 -0.21 0.23 0.03 -0.04 3.22 3.22 1lfpA1 GLU 31 H -0.05 0.59 -0.18 -0.55 8.60 8.41 1lfpA1 GLU 31 HA -0.02 -0.04 0.42 -0.75 4.29 3.90 1lfpA1 GLU 31 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1lfpA1 GLU 31 HB3 -0.01 0.16 0.17 -0.04 1.99 2.27 1lfpA1 GLU 31 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1lfpA1 GLU 31 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 1lfpA1 ILE 32 H -0.04 0.53 -0.24 -0.55 8.25 7.95 1lfpA1 ILE 32 HA -0.03 -0.03 0.37 -0.75 4.18 3.75 1lfpA1 ILE 32 HB -0.04 0.15 0.14 -0.04 1.89 2.09 1lfpA1 ILE 32 HG12 -0.05 -0.10 -0.13 -0.04 1.49 1.18 1lfpA1 ILE 32 HG13 -0.04 0.12 -0.01 -0.04 1.21 1.24 1lfpA1 ILE 32 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.64 1lfpA1 ILE 32 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 1lfpA1 ILE 33 H -0.07 0.60 -0.14 -0.55 8.25 8.09 1lfpA1 ILE 33 HA 0.00 0.07 0.44 -0.75 4.18 3.93 1lfpA1 ILE 33 HB -0.16 0.10 0.16 -0.04 1.89 1.95 1lfpA1 ILE 33 HG12 0.02 0.04 0.07 -0.04 1.49 1.58 1lfpA1 ILE 33 HG13 -0.06 0.19 0.09 -0.04 1.21 1.39 1lfpA1 ILE 33 HG23 0.15 -0.03 -0.17 -0.04 0.93 0.83 1lfpA1 ILE 33 HD13 -0.09 -0.04 -0.10 -0.04 0.88 0.61 1lfpA1 VAL 34 H -0.04 0.69 -0.06 -0.55 8.24 8.29 1lfpA1 VAL 34 HA 0.05 0.05 0.38 -0.75 4.13 3.85 1lfpA1 VAL 34 HB 0.02 -0.01 -0.01 -0.04 2.12 2.07 1lfpA1 VAL 34 HG13 0.00 0.06 0.06 -0.04 0.97 1.05 1lfpA1 VAL 34 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.84 1lfpA1 ALA 35 H 0.00 0.68 -0.18 -0.55 8.40 8.36 1lfpA1 ALA 35 HA 0.02 -0.04 0.31 -0.75 4.34 3.88 1lfpA1 ALA 35 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.33 1lfpA1 THR 36 H 0.01 0.44 -0.50 -0.55 8.28 7.67 1lfpA1 THR 36 HA 0.01 0.15 0.24 -0.75 4.39 4.04 1lfpA1 THR 36 HB 0.01 -0.08 -0.15 -0.04 4.32 4.05 1lfpA1 THR 36 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 1lfpA1 ARG 37 H 0.03 0.57 0.04 -0.55 8.46 8.54 1lfpA1 ARG 37 HA 0.03 0.12 0.46 -0.75 4.34 4.20 1lfpA1 ARG 37 HB2 0.06 0.06 0.24 -0.04 1.90 2.22 1lfpA1 ARG 37 HB3 0.05 0.01 0.25 -0.04 1.80 2.07 1lfpA1 ARG 37 HG2 0.04 -0.01 -0.18 -0.04 1.67 1.48 1lfpA1 ARG 37 HG3 0.04 -0.04 0.11 -0.04 1.67 1.74 1lfpA1 ARG 37 HD2 0.08 0.10 0.11 -0.04 3.22 3.46 1lfpA1 ARG 37 HD3 0.05 -0.09 0.05 -0.04 3.22 3.18 1lfpA1 LEU 38 H 0.03 0.51 -0.32 -0.55 8.37 8.05 1lfpA1 LEU 38 HA 0.03 0.06 0.52 -0.75 4.35 4.21 1lfpA1 LEU 38 HB2 0.03 0.06 0.09 -0.04 1.64 1.79 1lfpA1 LEU 38 HB3 0.04 -0.09 0.03 -0.04 1.64 1.58 1lfpA1 LEU 38 HG 0.04 0.18 0.06 -0.04 1.64 1.88 1lfpA1 LEU 38 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.84 1lfpA1 LEU 38 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1lfpA1 GLY 39 H 0.03 0.41 -0.10 -0.55 8.43 8.22 1lfpA1 GLY 39 HA2 0.03 0.14 0.93 -0.51 4.01 4.60 1lfpA1 GLY 39 HA3 0.03 -0.11 0.37 -0.51 4.01 3.80 1lfpA1 GLY 40 H 0.03 0.39 -0.03 -0.55 8.43 8.27 1lfpA1 GLY 40 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 1lfpA1 GLY 40 HA3 0.06 0.04 0.56 -0.51 4.01 4.16 1lfpA1 PRO 41 HA -0.00 0.09 0.43 -0.51 4.44 4.45 1lfpA1 PRO 41 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 1lfpA1 PRO 41 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1lfpA1 PRO 41 HG2 0.03 -0.00 -0.03 -0.04 2.03 1.98 1lfpA1 PRO 41 HG3 0.02 0.04 0.03 -0.04 2.03 2.09 1lfpA1 PRO 41 HD2 0.04 0.09 0.21 -0.04 3.68 3.99 1lfpA1 PRO 41 HD3 0.03 0.19 0.16 -0.04 3.65 3.99 1lfpA1 ASN 42 H 0.05 0.15 -0.37 -0.55 8.53 7.81 1lfpA1 ASN 42 HA -0.06 0.18 0.74 -0.75 4.76 4.87 1lfpA1 ASN 42 HB2 0.05 0.03 0.03 -0.04 2.88 2.95 1lfpA1 ASN 42 HB3 0.15 0.05 0.12 -0.04 2.79 3.07 1lfpA1 ASN 42 HD21 -0.48 0.00 -0.02 -0.04 7.03 6.48 1lfpA1 ASN 42 HD22 0.19 0.05 -0.01 -0.04 7.74 7.93 1lfpA1 PRO 43 HA -0.09 0.13 0.33 -0.51 4.44 4.30 1lfpA1 PRO 43 HB2 -0.13 0.01 -0.05 -0.04 2.28 2.07 1lfpA1 PRO 43 HB3 -0.10 0.04 -0.02 -0.04 2.02 1.89 1lfpA1 PRO 43 HG2 -0.14 -0.03 0.04 -0.04 2.03 1.86 1lfpA1 PRO 43 HG3 -0.11 0.05 0.04 -0.04 2.03 1.97 1lfpA1 PRO 43 HD2 -0.09 0.06 0.31 -0.04 3.68 3.92 1lfpA1 PRO 43 HD3 -0.08 0.30 0.12 -0.04 3.65 3.96 1lfpA1 GLU 44 H -0.31 0.07 -0.44 -0.55 8.60 7.37 1lfpA1 GLU 44 HA -0.23 0.08 0.36 -0.75 4.29 3.74 1lfpA1 GLU 44 HB2 -1.01 0.01 -0.01 -0.04 2.09 1.03 1lfpA1 GLU 44 HB3 -0.46 0.02 0.04 -0.04 1.99 1.54 1lfpA1 GLU 44 HG2 -0.21 0.02 -0.02 -0.04 2.34 2.09 1lfpA1 GLU 44 HG3 -0.27 -0.05 -0.00 -0.04 2.34 1.97 1lfpA1 PHE 45 H -0.29 0.41 -0.30 -0.55 8.34 7.60 1lfpA1 PHE 45 HA -0.03 0.13 0.81 -0.75 4.62 4.78 1lfpA1 PHE 45 HB2 -0.02 0.14 0.12 -0.04 3.15 3.35 1lfpA1 PHE 45 HB3 -0.02 -0.02 0.19 -0.04 3.06 3.18 1lfpA1 PHE 45 HD2 -0.02 0.07 -0.05 -0.04 7.28 7.24 1lfpA1 PHE 45 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1lfpA1 PHE 45 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.22 1lfpA1 ASN 46 H -0.05 0.43 -0.52 -0.55 8.53 7.83 1lfpA1 ASN 46 HA 0.00 0.14 0.74 -0.75 4.76 4.89 1lfpA1 ASN 46 HB2 0.03 0.37 -0.32 -0.04 2.88 2.92 1lfpA1 ASN 46 HB3 -0.04 -0.15 -0.01 -0.04 2.79 2.55 1lfpA1 ASN 46 HD21 0.00 0.37 -0.08 -0.04 7.03 7.29 1lfpA1 ASN 46 HD22 0.01 0.61 -0.26 -0.04 7.74 8.06 1lfpA1 PRO 47 HA -0.26 0.10 0.45 -0.51 4.44 4.22 1lfpA1 PRO 47 HB2 -0.51 -0.01 0.03 -0.04 2.28 1.75 1lfpA1 PRO 47 HB3 -0.44 0.02 0.06 -0.04 2.02 1.63 1lfpA1 PRO 47 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 1lfpA1 PRO 47 HG3 -0.09 0.09 0.02 -0.04 2.03 2.02 1lfpA1 PRO 47 HD2 -0.04 0.10 0.14 -0.04 3.68 3.83 1lfpA1 PRO 47 HD3 -0.02 0.22 -0.12 -0.04 3.65 3.69 1lfpA1 ARG 48 H -0.14 0.19 -0.16 -0.55 8.46 7.80 1lfpA1 ARG 48 HA -0.12 0.08 0.46 -0.75 4.34 4.00 1lfpA1 ARG 48 HB2 0.10 0.01 0.08 -0.04 1.90 2.05 1lfpA1 ARG 48 HB3 0.01 0.07 0.05 -0.04 1.80 1.89 1lfpA1 ARG 48 HG2 0.04 0.02 -0.15 -0.04 1.67 1.54 1lfpA1 ARG 48 HG3 0.14 -0.01 0.05 -0.04 1.67 1.81 1lfpA1 ARG 48 HD2 0.10 -0.02 -0.00 -0.04 3.22 3.26 1lfpA1 ARG 48 HD3 0.05 0.05 -0.02 -0.04 3.22 3.26 1lfpA1 LEU 49 H -0.07 0.21 -0.25 -0.55 8.37 7.71 1lfpA1 LEU 49 HA -0.04 0.04 0.40 -0.75 4.35 3.99 1lfpA1 LEU 49 HB2 -0.03 0.09 -0.11 -0.04 1.64 1.54 1lfpA1 LEU 49 HB3 -0.06 0.16 0.03 -0.04 1.64 1.72 1lfpA1 LEU 49 HG -0.07 -0.07 -0.25 -0.04 1.64 1.21 1lfpA1 LEU 49 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 1lfpA1 LEU 49 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.66 1lfpA1 ARG 50 H -0.13 0.49 -0.14 -0.55 8.46 8.12 1lfpA1 ARG 50 HA -0.11 -0.01 0.37 -0.75 4.34 3.84 1lfpA1 ARG 50 HB2 -0.14 0.17 0.14 -0.04 1.90 2.02 1lfpA1 ARG 50 HB3 -0.17 0.10 0.11 -0.04 1.80 1.80 1lfpA1 ARG 50 HG2 -0.11 -0.01 -0.03 -0.04 1.67 1.48 1lfpA1 ARG 50 HG3 -0.11 -0.06 0.05 -0.04 1.67 1.51 1lfpA1 ARG 50 HD2 -0.11 -0.03 -0.07 -0.04 3.22 2.97 1lfpA1 ARG 50 HD3 -0.12 -0.09 -0.08 -0.04 3.22 2.89 1lfpA1 THR 51 H -0.14 0.44 -0.34 -0.55 8.28 7.69 1lfpA1 THR 51 HA -0.04 0.03 0.43 -0.75 4.39 4.05 1lfpA1 THR 51 HB 0.02 0.14 0.16 -0.04 4.32 4.60 1lfpA1 THR 51 HG23 0.10 -0.00 -0.02 -0.04 1.22 1.25 1lfpA1 ALA 52 H -0.04 0.49 -0.07 -0.55 8.40 8.23 1lfpA1 ALA 52 HA -0.00 0.03 0.46 -0.75 4.34 4.07 1lfpA1 ALA 52 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1lfpA1 ILE 53 H -0.07 0.66 -0.17 -0.55 8.25 8.11 1lfpA1 ILE 53 HA -0.10 0.00 0.43 -0.75 4.18 3.76 1lfpA1 ILE 53 HB -0.11 0.15 0.15 -0.04 1.89 2.03 1lfpA1 ILE 53 HG12 -0.10 -0.07 0.01 -0.04 1.49 1.28 1lfpA1 ILE 53 HG13 -0.08 0.15 0.05 -0.04 1.21 1.29 1lfpA1 ILE 53 HG23 -0.20 -0.03 -0.12 -0.04 0.93 0.54 1lfpA1 ILE 53 HD13 -0.11 -0.02 -0.05 -0.04 0.88 0.66 1lfpA1 GLU 54 H -0.08 0.46 -0.19 -0.55 8.60 8.25 1lfpA1 GLU 54 HA -0.09 -0.01 0.42 -0.75 4.29 3.85 1lfpA1 GLU 54 HB2 -0.07 0.03 0.13 -0.04 2.09 2.14 1lfpA1 GLU 54 HB3 -0.04 0.13 0.20 -0.04 1.99 2.24 1lfpA1 GLU 54 HG2 -0.02 0.01 -0.25 -0.04 2.34 2.03 1lfpA1 GLU 54 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 1lfpA1 GLN 55 H -0.02 0.52 -0.18 -0.55 8.47 8.25 1lfpA1 GLN 55 HA 0.01 0.08 0.49 -0.75 4.36 4.18 1lfpA1 GLN 55 HB2 0.01 0.18 0.20 -0.04 2.15 2.50 1lfpA1 GLN 55 HB3 0.02 -0.02 -0.05 -0.04 2.02 1.93 1lfpA1 GLN 55 HG2 0.02 0.07 0.09 -0.04 2.40 2.54 1lfpA1 GLN 55 HG3 0.03 -0.07 0.05 -0.04 2.39 2.36 1lfpA1 GLN 55 HE21 0.04 -0.09 0.01 -0.04 6.97 6.90 1lfpA1 GLN 55 HE22 0.04 -0.03 0.08 -0.04 7.69 7.74 1lfpA1 ALA 56 H -0.04 0.44 -0.28 -0.55 8.40 7.97 1lfpA1 ALA 56 HA -0.03 0.03 0.45 -0.75 4.34 4.03 1lfpA1 ALA 56 HB3 -0.09 0.04 0.08 -0.04 1.41 1.40 1lfpA1 LYS 57 H -0.06 0.49 -0.16 -0.55 8.42 8.14 1lfpA1 LYS 57 HA 0.07 -0.04 0.42 -0.75 4.32 4.02 1lfpA1 LYS 57 HB2 -0.08 0.15 0.17 -0.04 1.87 2.07 1lfpA1 LYS 57 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 1lfpA1 LYS 57 HG2 -0.44 -0.11 0.02 -0.04 1.46 0.89 1lfpA1 LYS 57 HG3 -0.27 0.16 0.05 -0.04 1.46 1.36 1lfpA1 LYS 57 HD2 -0.31 0.03 -0.05 -0.04 1.69 1.32 1lfpA1 LYS 57 HD3 -0.36 -0.01 -0.00 -0.04 1.68 1.26 1lfpA1 LYS 57 HE2 -0.76 -0.01 -0.02 -0.04 2.99 2.17 1lfpA1 LYS 57 HE3 -1.86 -0.07 0.00 -0.04 2.99 1.02 1lfpA1 LYS 58 H 0.01 0.45 -0.26 -0.55 8.42 8.07 1lfpA1 LYS 58 HA 0.05 0.02 0.39 -0.75 4.32 4.03 1lfpA1 LYS 58 HB2 0.01 0.18 0.21 -0.04 1.87 2.23 1lfpA1 LYS 58 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 1lfpA1 LYS 58 HG2 0.02 0.04 0.06 -0.04 1.46 1.54 1lfpA1 LYS 58 HG3 0.03 -0.05 0.09 -0.04 1.46 1.49 1lfpA1 LYS 58 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1lfpA1 LYS 58 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 1lfpA1 LYS 58 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1lfpA1 LYS 58 HE3 0.00 0.16 0.05 -0.04 2.99 3.17 1lfpA1 ALA 59 H 0.06 0.32 -0.53 -0.55 8.40 7.71 1lfpA1 ALA 59 HA 0.12 0.08 0.59 -0.75 4.34 4.37 1lfpA1 ALA 59 HB3 0.20 -0.01 0.09 -0.04 1.41 1.66 1lfpA1 ASN 60 H 0.10 0.42 -0.57 -0.55 8.53 7.92 1lfpA1 ASN 60 HA 0.11 0.06 0.20 -0.75 4.76 4.38 1lfpA1 ASN 60 HB2 0.18 0.26 -0.13 -0.04 2.88 3.15 1lfpA1 ASN 60 HB3 0.12 -0.09 0.13 -0.04 2.79 2.91 1lfpA1 ASN 60 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1lfpA1 ASN 60 HD22 0.07 -0.02 -0.05 -0.04 7.74 7.70 1lfpA1 PRO 62 HA -0.02 -0.03 0.18 -0.51 4.44 4.06 1lfpA1 PRO 62 HB2 -0.00 -0.17 0.10 -0.04 2.28 2.16 1lfpA1 PRO 62 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.06 1lfpA1 PRO 62 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1lfpA1 PRO 62 HG3 0.01 0.07 0.23 -0.04 2.03 2.30 1lfpA1 PRO 62 HD2 -0.19 -0.06 -0.05 -0.04 3.68 3.34 1lfpA1 PRO 62 HD3 -0.08 0.21 -0.70 -0.04 3.65 3.04 1lfpA1 TRP 63 H 0.10 0.21 0.11 -0.55 7.97 7.84 1lfpA1 TRP 63 HA -0.07 0.13 0.46 -0.75 4.62 4.40 1lfpA1 TRP 63 HB2 -0.03 -0.00 0.09 -0.04 3.23 3.24 1lfpA1 TRP 63 HB3 -0.04 0.03 0.07 -0.04 3.23 3.26 1lfpA1 TRP 63 HD1 -0.06 -0.04 -0.12 -0.04 7.22 6.96 1lfpA1 TRP 63 HE1 -0.03 0.09 0.02 -0.04 10.20 10.23 1lfpA1 TRP 63 HE3 -0.02 -0.02 0.01 -0.04 7.59 7.51 1lfpA1 TRP 63 HZ2 -0.02 0.04 0.00 -0.04 7.44 7.43 1lfpA1 TRP 63 HZ3 -0.02 0.00 0.00 -0.04 7.13 7.07 1lfpA1 TRP 63 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 1lfpA1 GLU 64 H 0.10 0.09 -0.26 -0.55 8.60 7.99 1lfpA1 GLU 64 HA 0.07 0.08 0.45 -0.75 4.29 4.15 1lfpA1 GLU 64 HB2 0.03 0.05 0.01 -0.04 2.09 2.14 1lfpA1 GLU 64 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1lfpA1 GLU 64 HG2 0.03 -0.16 -0.03 -0.04 2.34 2.14 1lfpA1 GLU 64 HG3 0.01 0.08 -0.04 -0.04 2.34 2.35 1lfpA1 ASN 65 H 0.03 0.30 -0.33 -0.55 8.53 7.98 1lfpA1 ASN 65 HA 0.01 0.06 0.52 -0.75 4.76 4.60 1lfpA1 ASN 65 HB2 -0.07 0.23 0.11 -0.04 2.88 3.11 1lfpA1 ASN 65 HB3 -0.05 0.01 -0.05 -0.04 2.79 2.65 1lfpA1 ASN 65 HD21 0.03 -0.00 -0.02 -0.04 7.03 6.99 1lfpA1 ASN 65 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1lfpA1 ILE 66 H 0.02 0.28 -0.20 -0.55 8.25 7.80 1lfpA1 ILE 66 HA -0.05 0.08 0.49 -0.75 4.18 3.95 1lfpA1 ILE 66 HB -0.04 0.10 0.19 -0.04 1.89 2.09 1lfpA1 ILE 66 HG12 -0.08 0.01 -0.02 -0.04 1.49 1.35 1lfpA1 ILE 66 HG13 -0.01 0.14 0.05 -0.04 1.21 1.34 1lfpA1 ILE 66 HG23 -0.10 -0.00 -0.05 -0.04 0.93 0.74 1lfpA1 ILE 66 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.62 1lfpA1 GLU 67 H 0.02 0.49 -0.08 -0.55 8.60 8.48 1lfpA1 GLU 67 HA -0.01 0.05 0.39 -0.75 4.29 3.96 1lfpA1 GLU 67 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 1lfpA1 GLU 67 HB3 0.03 0.07 0.16 -0.04 1.99 2.21 1lfpA1 GLU 67 HG2 0.01 0.00 -0.22 -0.04 2.34 2.09 1lfpA1 GLU 67 HG3 0.00 -0.01 0.02 -0.04 2.34 2.32 1lfpA1 ARG 68 H 0.01 0.46 -0.20 -0.55 8.46 8.19 1lfpA1 ARG 68 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1lfpA1 ARG 68 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 1lfpA1 ARG 68 HB3 0.01 0.08 0.15 -0.04 1.80 1.99 1lfpA1 ARG 68 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 1lfpA1 ARG 68 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 1lfpA1 ARG 68 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1lfpA1 ARG 68 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1lfpA1 ALA 69 H -0.00 0.45 -0.33 -0.55 8.40 7.97 1lfpA1 ALA 69 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1lfpA1 ALA 69 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1lfpA1 ILE 70 H -0.01 0.47 -0.15 -0.55 8.25 8.01 1lfpA1 ILE 70 HA -0.01 0.06 0.46 -0.75 4.18 3.94 1lfpA1 ILE 70 HB -0.01 0.08 0.14 -0.04 1.89 2.06 1lfpA1 ILE 70 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 1lfpA1 ILE 70 HG13 -0.03 0.18 0.09 -0.04 1.21 1.41 1lfpA1 ILE 70 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 1lfpA1 ILE 70 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1lfpA1 LYS 71 H 0.01 0.52 -0.14 -0.55 8.42 8.25 1lfpA1 LYS 71 HA 0.01 -0.00 0.49 -0.75 4.32 4.07 1lfpA1 LYS 71 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 1lfpA1 LYS 71 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1lfpA1 LYS 71 HG2 0.01 0.17 0.27 -0.04 1.46 1.88 1lfpA1 LYS 71 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 1lfpA1 LYS 71 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1lfpA1 LYS 71 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1lfpA1 LYS 71 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.88 1lfpA1 LYS 71 HE3 0.02 -0.08 0.06 -0.04 2.99 2.94 1lfpA1 LYS 72 H 0.03 0.43 -0.25 -0.55 8.42 8.07 1lfpA1 LYS 72 HA 0.04 0.10 0.44 -0.75 4.32 4.15 1lfpA1 LYS 72 HB2 0.05 0.11 0.16 -0.04 1.87 2.14 1lfpA1 LYS 72 HB3 0.10 -0.06 -0.04 -0.04 1.79 1.75 1lfpA1 LYS 72 HG2 0.07 -0.06 -0.02 -0.04 1.46 1.41 1lfpA1 LYS 72 HG3 0.07 0.02 0.02 -0.04 1.46 1.53 1lfpA1 LYS 72 HD2 0.03 0.14 -0.02 -0.04 1.69 1.79 1lfpA1 LYS 72 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.58 1lfpA1 LYS 72 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 1lfpA1 LYS 72 HE3 0.04 0.09 -0.22 -0.04 2.99 2.86 1lfpA1 GLY 73 H 0.03 0.46 -0.12 -0.55 8.43 8.25 1lfpA1 GLY 73 HA2 0.07 -0.03 0.45 -0.51 4.01 4.00 1lfpA1 GLY 73 HA3 0.04 0.11 0.40 -0.51 4.01 4.05 1lfpA1 ALA 74 H 0.03 0.33 -0.29 -0.55 8.40 7.92 1lfpA1 ALA 74 HA 0.03 0.16 0.71 -0.75 4.34 4.48 1lfpA1 ALA 74 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1lfpA1 GLY 75 H 0.02 0.57 0.13 -0.55 8.43 8.61 1lfpA1 GLY 75 HA2 0.02 -0.03 0.46 -0.51 4.01 3.96 1lfpA1 GLY 75 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 1lfpA1 GLU 76 H 0.03 -0.24 -1.88 -0.55 8.60 5.97 1lfpA1 GLU 76 HA 0.03 0.02 0.08 -0.75 4.29 3.67 1lfpA1 GLU 76 HB2 0.03 -0.48 0.15 -0.04 2.09 1.75 1lfpA1 GLU 76 HB3 0.05 0.11 -0.02 -0.04 1.99 2.09 1lfpA1 GLU 76 HG2 0.03 0.06 -0.01 -0.04 2.34 2.37 1lfpA1 GLU 76 HG3 0.02 0.08 -0.20 -0.04 2.34 2.20 1lfpA1 LEU 77 H 0.02 -0.03 0.03 -0.55 8.37 7.84 1lfpA1 LEU 77 HA 0.01 -0.14 0.39 -0.75 4.35 3.85 1lfpA1 LEU 77 HB2 0.01 0.35 0.21 -0.04 1.64 2.17 1lfpA1 LEU 77 HB3 0.01 -0.10 0.10 -0.04 1.64 1.61 1lfpA1 LEU 77 HG 0.02 -0.04 -0.33 -0.04 1.64 1.24 1lfpA1 LEU 77 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1lfpA1 LEU 77 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1lfpA1 GLU 78 H -0.00 -0.08 0.01 -0.55 8.60 7.99 1lfpA1 GLU 78 HA -0.01 -0.15 0.38 -0.75 4.29 3.76 1lfpA1 GLU 78 HB2 0.00 0.29 0.38 -0.04 2.09 2.71 1lfpA1 GLU 78 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.92 1lfpA1 GLU 78 HG2 0.00 0.13 -0.71 -0.04 2.34 1.72 1lfpA1 GLU 78 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 1lfpA1 GLY 79 H -0.02 0.00 0.10 -0.55 8.43 7.96 1lfpA1 GLY 79 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 1lfpA1 GLY 79 HA3 -0.00 0.25 0.65 -0.51 4.01 4.41 1lfpA1 GLU 80 H -0.05 -0.02 -0.08 -0.55 8.60 7.89 1lfpA1 GLU 80 HA -0.12 0.07 0.33 -0.75 4.29 3.81 1lfpA1 GLU 80 HB2 0.02 0.36 0.13 -0.04 2.09 2.56 1lfpA1 GLU 80 HB3 0.01 -0.11 -0.25 -0.04 1.99 1.60 1lfpA1 GLU 80 HG2 0.01 -0.26 -0.12 -0.04 2.34 1.93 1lfpA1 GLU 80 HG3 0.09 0.00 -0.10 -0.04 2.34 2.28 1lfpA1 GLN 81 H -0.03 0.16 0.04 -0.55 8.47 8.09 1lfpA1 GLN 81 HA -0.02 0.04 0.34 -0.75 4.36 3.96 1lfpA1 GLN 81 HB2 -0.13 0.29 0.40 -0.04 2.15 2.68 1lfpA1 GLN 81 HB3 -0.05 -0.01 0.20 -0.04 2.02 2.11 1lfpA1 GLN 81 HG2 -0.03 0.00 -0.01 -0.04 2.40 2.32 1lfpA1 GLN 81 HG3 -0.06 -0.35 -0.47 -0.04 2.39 1.47 1lfpA1 GLN 81 HE21 -0.04 0.03 0.02 -0.04 6.97 6.95 1lfpA1 GLN 81 HE22 -0.05 -0.21 -0.02 -0.04 7.69 7.38 1lfpA1 PHE 82 H 0.11 0.09 -0.02 -0.55 8.34 7.97 1lfpA1 PHE 82 HA 0.02 0.21 0.57 -0.75 4.62 4.67 1lfpA1 PHE 82 HB2 0.02 -0.01 0.02 -0.04 3.15 3.13 1lfpA1 PHE 82 HB3 0.02 0.03 -0.17 -0.04 3.06 2.90 1lfpA1 PHE 82 HD2 0.02 -0.01 -0.30 -0.04 7.28 6.96 1lfpA1 PHE 82 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.27 1lfpA1 PHE 82 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 1lfpA1 GLU 83 H 0.16 0.57 0.32 -0.55 8.60 9.11 1lfpA1 GLU 83 HA 0.09 0.20 0.85 -0.75 4.29 4.67 1lfpA1 GLU 83 HB2 0.05 -0.01 -0.15 -0.04 2.09 1.93 1lfpA1 GLU 83 HB3 0.04 -0.05 -0.08 -0.04 1.99 1.86 1lfpA1 GLU 83 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1lfpA1 GLU 83 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1lfpA1 GLU 84 H 0.05 0.16 0.17 -0.55 8.60 8.43 1lfpA1 GLU 84 HA 0.05 0.35 0.95 -0.75 4.29 4.89 1lfpA1 GLU 84 HB2 0.04 -0.05 0.14 -0.04 2.09 2.18 1lfpA1 GLU 84 HB3 0.04 0.05 0.04 -0.04 1.99 2.09 1lfpA1 GLU 84 HG2 0.05 0.04 -0.04 -0.04 2.34 2.34 1lfpA1 GLU 84 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 1lfpA1 VAL 85 H 0.00 0.64 0.37 -0.55 8.24 8.70 1lfpA1 VAL 85 HA -0.12 0.15 0.89 -0.75 4.13 4.29 1lfpA1 VAL 85 HB -0.09 -0.01 -0.11 -0.04 2.12 1.87 1lfpA1 VAL 85 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1lfpA1 VAL 85 HG23 -0.62 -0.00 -0.15 -0.04 0.95 0.14 1lfpA1 ILE 86 H -0.25 0.16 0.16 -0.55 8.25 7.77 1lfpA1 ILE 86 HA -0.18 0.38 1.16 -0.75 4.18 4.78 1lfpA1 ILE 86 HB -0.22 -0.11 0.13 -0.04 1.89 1.65 1lfpA1 ILE 86 HG12 -0.07 -0.06 -0.15 -0.04 1.49 1.16 1lfpA1 ILE 86 HG13 -0.11 -0.01 -0.06 -0.04 1.21 0.99 1lfpA1 ILE 86 HG23 -0.43 0.02 -0.19 -0.04 0.93 0.29 1lfpA1 ILE 86 HD13 -0.06 0.08 -0.11 -0.04 0.88 0.74 1lfpA1 TYR 87 H -0.03 0.85 0.36 -0.55 8.29 8.92 1lfpA1 TYR 87 HA -0.09 0.07 0.90 -0.75 4.56 4.69 1lfpA1 TYR 87 HB2 0.00 0.08 0.06 -0.04 3.06 3.17 1lfpA1 TYR 87 HB3 -0.03 -0.03 -0.00 -0.04 2.98 2.87 1lfpA1 TYR 87 HD2 -0.01 0.08 -0.08 -0.04 7.15 7.09 1lfpA1 TYR 87 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 1lfpA1 GLU 88 H -0.02 0.24 0.13 -0.55 8.60 8.39 1lfpA1 GLU 88 HA -0.18 0.46 0.96 -0.75 4.29 4.78 1lfpA1 GLU 88 HB2 -0.12 0.02 -0.03 -0.04 2.09 1.92 1lfpA1 GLU 88 HB3 -0.19 -0.09 -0.01 -0.04 1.99 1.66 1lfpA1 GLU 88 HG2 -0.35 0.18 -0.15 -0.04 2.34 1.98 1lfpA1 GLU 88 HG3 -0.24 0.06 -0.62 -0.04 2.34 1.50 1lfpA1 GLY 89 H -0.20 0.65 0.26 -0.55 8.43 8.60 1lfpA1 GLY 89 HA2 -0.19 0.03 0.52 -0.51 4.01 3.86 1lfpA1 GLY 89 HA3 -0.67 0.03 0.42 -0.51 4.01 3.28 1lfpA1 TYR 90 H 0.02 0.58 0.26 -0.55 8.29 8.61 1lfpA1 TYR 90 HA 0.11 0.32 1.11 -0.75 4.56 5.34 1lfpA1 TYR 90 HB2 0.02 -0.03 0.07 -0.04 3.06 3.07 1lfpA1 TYR 90 HB3 0.05 0.07 -0.06 -0.04 2.98 3.01 1lfpA1 TYR 90 HD2 0.00 -0.02 -0.31 -0.04 7.15 6.78 1lfpA1 TYR 90 HE2 0.02 0.04 -0.12 -0.04 6.85 6.75 1lfpA1 ALA 91 H 0.17 0.68 0.22 -0.55 8.40 8.93 1lfpA1 ALA 91 HA 0.17 0.12 0.71 -0.75 4.34 4.59 1lfpA1 ALA 91 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.37 1lfpA1 PRO 92 HA 0.06 0.03 0.49 -0.51 4.44 4.51 1lfpA1 PRO 92 HB2 0.02 -0.07 0.04 -0.04 2.28 2.22 1lfpA1 PRO 92 HB3 0.03 0.14 0.14 -0.04 2.02 2.29 1lfpA1 PRO 92 HG2 0.00 -0.08 0.04 -0.04 2.03 1.95 1lfpA1 PRO 92 HG3 0.03 0.24 0.07 -0.04 2.03 2.33 1lfpA1 PRO 92 HD2 0.03 0.04 0.07 -0.04 3.68 3.78 1lfpA1 PRO 92 HD3 0.08 0.26 -0.36 -0.04 3.65 3.59 1lfpA1 GLY 93 H 0.04 0.16 0.21 -0.55 8.43 8.28 1lfpA1 GLY 93 HA2 0.03 -0.01 0.35 -0.51 4.01 3.86 1lfpA1 GLY 93 HA3 0.03 0.13 0.62 -0.51 4.01 4.28 1lfpA1 GLY 94 H 0.08 0.16 -0.04 -0.55 8.43 8.09 1lfpA1 GLY 94 HA2 0.13 0.03 0.25 -0.51 4.01 3.90 1lfpA1 GLY 94 HA3 0.08 0.05 0.36 -0.51 4.01 3.99 1lfpA1 VAL 95 H 0.13 0.21 -0.47 -0.55 8.24 7.55 1lfpA1 VAL 95 HA 0.09 0.07 0.42 -0.75 4.13 3.96 1lfpA1 VAL 95 HB 0.07 -0.03 -0.07 -0.04 2.12 2.06 1lfpA1 VAL 95 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1lfpA1 VAL 95 HG23 0.08 0.02 -0.13 -0.04 0.95 0.88 1lfpA1 ALA 96 H 0.02 0.10 0.20 -0.55 8.40 8.17 1lfpA1 ALA 96 HA -0.49 0.21 0.67 -0.75 4.34 3.97 1lfpA1 ALA 96 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1lfpA1 VAL 97 H -0.22 0.63 0.29 -0.55 8.24 8.39 1lfpA1 VAL 97 HA -0.05 0.41 1.03 -0.75 4.13 4.76 1lfpA1 VAL 97 HB 0.25 -0.07 -0.15 -0.04 2.12 2.11 1lfpA1 VAL 97 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.80 1lfpA1 VAL 97 HG23 -0.00 0.00 -0.37 -0.04 0.95 0.54 1lfpA1 VAL 99 HA 0.01 0.03 0.43 -0.75 4.13 3.85 1lfpA1 VAL 99 HB 0.23 -0.15 0.05 -0.04 2.12 2.21 1lfpA1 VAL 99 HG13 0.12 0.00 -0.24 -0.04 0.97 0.81 1lfpA1 VAL 99 HG23 0.12 -0.01 -0.24 -0.04 0.95 0.78 1lfpA1 LEU 100 H 0.03 0.65 0.33 -0.55 8.37 8.83 1lfpA1 LEU 100 HA -0.00 0.17 0.95 -0.75 4.35 4.72 1lfpA1 LEU 100 HB2 0.05 -0.04 0.25 -0.04 1.64 1.86 1lfpA1 LEU 100 HB3 0.06 0.00 0.08 -0.04 1.64 1.73 1lfpA1 LEU 100 HG 0.08 0.00 -0.02 -0.04 1.64 1.66 1lfpA1 LEU 100 HD13 -0.15 0.03 -0.22 -0.04 0.93 0.55 1lfpA1 LEU 100 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 1lfpA1 ALA 101 H 0.05 0.70 0.41 -0.55 8.40 9.01 1lfpA1 ALA 101 HA 0.09 0.22 1.15 -0.75 4.34 5.04 1lfpA1 ALA 101 HB3 0.22 -0.03 -0.07 -0.04 1.41 1.49 1lfpA1 THR 102 H 0.09 0.74 0.25 -0.55 8.28 8.81 1lfpA1 THR 102 HA 0.10 0.25 0.80 -0.75 4.39 4.79 1lfpA1 THR 102 HB -0.00 0.04 0.10 -0.04 4.32 4.41 1lfpA1 THR 102 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.94 1lfpA1 THR 103 H 0.18 0.60 0.28 -0.55 8.28 8.79 1lfpA1 THR 103 HA 0.33 0.22 0.92 -0.75 4.39 5.10 1lfpA1 THR 103 HB 0.15 0.10 -0.18 -0.04 4.32 4.34 1lfpA1 THR 103 HG23 0.12 0.01 -0.16 -0.04 1.22 1.16 1lfpA1 ASP 104 H 0.02 0.15 0.13 -0.55 8.40 8.15 1lfpA1 ASP 104 HA -0.22 0.59 0.95 -0.75 4.63 5.19 1lfpA1 ASP 104 HB2 -0.46 0.32 0.14 -0.04 2.71 2.68 1lfpA1 ASP 104 HB3 -1.28 -0.04 -0.10 -0.04 2.70 1.24 1lfpA1 ASN 105 H 0.02 0.02 -0.24 -0.55 8.53 7.78 1lfpA1 ASN 105 HA -0.01 0.19 0.61 -0.75 4.76 4.80 1lfpA1 ASN 105 HB2 -0.03 0.17 -0.18 -0.04 2.88 2.80 1lfpA1 ASN 105 HB3 0.01 -0.07 0.17 -0.04 2.79 2.85 1lfpA1 ASN 105 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1lfpA1 ASN 105 HD22 -0.02 0.09 0.02 -0.04 7.74 7.79 1lfpA1 ARG 106 H 0.03 0.31 -0.01 -0.55 8.46 8.23 1lfpA1 ARG 106 HA 0.11 0.05 0.35 -0.75 4.34 4.10 1lfpA1 ARG 106 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 1lfpA1 ARG 106 HB3 0.06 0.06 -0.08 -0.04 1.80 1.79 1lfpA1 ARG 106 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 1lfpA1 ARG 106 HG3 0.05 0.02 -0.03 -0.04 1.67 1.66 1lfpA1 ARG 106 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1lfpA1 ARG 106 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.18 1lfpA1 ASN 107 H 0.04 0.14 -0.17 -0.55 8.53 7.99 1lfpA1 ASN 107 HA 0.06 0.10 0.39 -0.75 4.76 4.55 1lfpA1 ASN 107 HB2 0.03 0.03 0.08 -0.04 2.88 2.98 1lfpA1 ASN 107 HB3 0.02 -0.02 0.04 -0.04 2.79 2.80 1lfpA1 ASN 107 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 1lfpA1 ASN 107 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.63 1lfpA1 ARG 108 H 0.03 0.14 -0.27 -0.55 8.46 7.81 1lfpA1 ARG 108 HA 0.01 0.07 0.39 -0.75 4.34 4.06 1lfpA1 ARG 108 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 1lfpA1 ARG 108 HB3 0.02 0.03 0.09 -0.04 1.80 1.90 1lfpA1 ARG 108 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.67 1lfpA1 ARG 108 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 1lfpA1 ARG 108 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.07 1lfpA1 ARG 108 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 1lfpA1 THR 109 H 0.05 0.45 -0.01 -0.55 8.28 8.22 1lfpA1 THR 109 HA 0.01 0.02 0.37 -0.75 4.39 4.04 1lfpA1 THR 109 HB 0.17 0.08 0.05 -0.04 4.32 4.58 1lfpA1 THR 109 HG23 0.07 0.00 -0.14 -0.04 1.22 1.11 1lfpA1 THR 110 H 0.08 0.69 -0.17 -0.55 8.28 8.33 1lfpA1 THR 110 HA -0.31 0.01 0.34 -0.75 4.39 3.68 1lfpA1 THR 110 HB 0.07 0.08 0.13 -0.04 4.32 4.57 1lfpA1 THR 110 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.16 1lfpA1 SER 111 H 0.03 0.49 -0.21 -0.55 8.46 8.22 1lfpA1 SER 111 HA 0.11 0.02 0.48 -0.75 4.49 4.35 1lfpA1 SER 111 HB2 0.07 0.00 0.12 -0.04 3.95 4.11 1lfpA1 SER 111 HB3 0.03 0.14 0.19 -0.04 3.93 4.25 1lfpA1 GLU 112 H -0.01 0.49 -0.09 -0.55 8.60 8.44 1lfpA1 GLU 112 HA -0.06 0.01 0.37 -0.75 4.29 3.86 1lfpA1 GLU 112 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 1lfpA1 GLU 112 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 1lfpA1 GLU 112 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 1lfpA1 GLU 112 HG3 -0.02 0.42 0.09 -0.04 2.34 2.78 1lfpA1 VAL 113 H -0.08 0.61 -0.22 -0.55 8.24 8.01 1lfpA1 VAL 113 HA 0.02 0.04 0.34 -0.75 4.13 3.77 1lfpA1 VAL 113 HB -0.40 0.08 0.11 -0.04 2.12 1.86 1lfpA1 VAL 113 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 1lfpA1 VAL 113 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.61 1lfpA1 ARG 114 H 0.01 0.72 -0.03 -0.55 8.46 8.61 1lfpA1 ARG 114 HA 0.06 -0.07 0.37 -0.75 4.34 3.95 1lfpA1 ARG 114 HB2 -0.00 0.09 0.15 -0.04 1.90 2.09 1lfpA1 ARG 114 HB3 0.05 0.06 0.16 -0.04 1.80 2.03 1lfpA1 ARG 114 HG2 -0.06 -0.02 -0.09 -0.04 1.67 1.47 1lfpA1 ARG 114 HG3 -0.04 -0.06 0.09 -0.04 1.67 1.62 1lfpA1 ARG 114 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1lfpA1 ARG 114 HD3 -0.04 -0.00 -0.00 -0.04 3.22 3.13 1lfpA1 HIS 115 H 0.27 0.67 -0.20 -0.55 8.41 8.60 1lfpA1 HIS 115 HA 0.03 -0.04 0.32 -0.75 4.63 4.18 1lfpA1 HIS 115 HB2 0.01 0.15 0.15 -0.04 3.26 3.54 1lfpA1 HIS 115 HB3 0.01 -0.05 -0.04 -0.04 3.20 3.07 1lfpA1 HIS 115 HD2 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1lfpA1 HIS 115 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 1lfpA1 VAL 116 H 0.14 0.56 -0.18 -0.55 8.24 8.21 1lfpA1 VAL 116 HA 0.12 -0.02 0.35 -0.75 4.13 3.84 1lfpA1 VAL 116 HB 0.01 0.08 0.06 -0.04 2.12 2.23 1lfpA1 VAL 116 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 1lfpA1 VAL 116 HG23 0.04 0.11 -0.04 -0.04 0.95 1.02 1lfpA1 PHE 117 H 0.27 0.63 -0.17 -0.55 8.34 8.51 1lfpA1 PHE 117 HA 0.05 0.00 0.31 -0.75 4.62 4.24 1lfpA1 PHE 117 HB2 -0.00 0.15 0.10 -0.04 3.15 3.36 1lfpA1 PHE 117 HB3 0.01 -0.08 -0.34 -0.04 3.06 2.61 1lfpA1 PHE 117 HD2 -0.01 0.10 -0.17 -0.04 7.28 7.16 1lfpA1 PHE 117 HE2 -0.04 -0.01 -0.42 -0.04 7.38 6.87 1lfpA1 PHE 117 HZ -0.07 0.04 -0.32 -0.04 7.32 6.93 1lfpA1 THR 118 H 0.14 0.57 -0.09 -0.55 8.28 8.36 1lfpA1 THR 118 HA 0.07 0.19 0.39 -0.75 4.39 4.28 1lfpA1 THR 118 HB -0.03 0.06 0.14 -0.04 4.32 4.46 1lfpA1 THR 118 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1lfpA1 LYS 119 H 0.01 0.65 -0.08 -0.55 8.42 8.45 1lfpA1 LYS 119 HA -0.09 -0.03 0.36 -0.75 4.32 3.80 1lfpA1 LYS 119 HB2 -0.11 0.15 0.15 -0.04 1.87 2.02 1lfpA1 LYS 119 HB3 -0.37 -0.06 -0.01 -0.04 1.79 1.32 1lfpA1 LYS 119 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1lfpA1 LYS 119 HG3 -0.06 -0.07 0.04 -0.04 1.46 1.33 1lfpA1 LYS 119 HD2 -0.03 -0.11 -0.01 -0.04 1.69 1.51 1lfpA1 LYS 119 HD3 0.02 0.73 0.22 -0.04 1.68 2.61 1lfpA1 LYS 119 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.95 1lfpA1 LYS 119 HE3 0.06 -0.05 0.02 -0.04 2.99 2.97 1lfpA1 HIS 120 H 0.04 0.41 -0.39 -0.55 8.41 7.92 1lfpA1 HIS 120 HA -0.01 0.13 0.80 -0.75 4.63 4.80 1lfpA1 HIS 120 HB2 -0.06 0.07 0.11 -0.04 3.26 3.34 1lfpA1 HIS 120 HB3 -0.04 -0.01 0.19 -0.04 3.20 3.29 1lfpA1 HIS 120 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1lfpA1 HIS 120 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.59 1lfpA1 GLY 121 H 0.03 0.61 -0.30 -0.55 8.43 8.22 1lfpA1 GLY 121 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1lfpA1 GLY 121 HA3 0.04 -0.04 0.50 -0.51 4.01 4.01 1lfpA1 GLY 122 H 0.13 0.63 -0.10 -0.55 8.43 8.55 1lfpA1 GLY 122 HA2 0.17 0.08 0.70 -0.51 4.01 4.45 1lfpA1 GLY 122 HA3 0.31 -0.03 0.35 -0.51 4.01 4.12 1lfpA1 ASN 123 H 0.29 0.61 0.17 -0.55 8.53 9.06 1lfpA1 ASN 123 HA 0.03 0.06 0.62 -0.75 4.76 4.72 1lfpA1 ASN 123 HB2 0.04 0.10 -0.34 -0.04 2.88 2.63 1lfpA1 ASN 123 HB3 0.04 -0.09 0.00 -0.04 2.79 2.71 1lfpA1 ASN 123 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.88 1lfpA1 ASN 123 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.52 1lfpA1 LEU 124 H -0.20 0.14 0.11 -0.55 8.37 7.88 1lfpA1 LEU 124 HA -0.94 0.02 0.53 -0.75 4.35 3.20 1lfpA1 LEU 124 HB2 -0.36 -0.01 0.02 -0.04 1.64 1.25 1lfpA1 LEU 124 HB3 -0.17 -0.03 0.15 -0.04 1.64 1.55 1lfpA1 LEU 124 HG -0.11 0.19 -0.11 -0.04 1.64 1.57 1lfpA1 LEU 124 HD13 -0.19 0.00 -0.04 -0.04 0.93 0.67 1lfpA1 LEU 124 HD23 -0.07 -0.04 -0.03 -0.04 0.89 0.70 1lfpA1 GLY 125 H -0.24 0.51 0.52 -0.55 8.43 8.67 1lfpA1 GLY 125 HA2 -0.05 0.15 0.83 -0.51 4.01 4.44 1lfpA1 GLY 125 HA3 -0.02 -0.03 0.37 -0.51 4.01 3.82 1lfpA1 ALA 126 H -0.00 0.10 0.14 -0.55 8.40 8.09 1lfpA1 ALA 126 HA -0.01 0.17 0.76 -0.75 4.34 4.50 1lfpA1 ALA 126 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1lfpA1 SER 127 H -0.03 0.13 0.18 -0.55 8.46 8.19 1lfpA1 SER 127 HA -0.08 0.04 0.45 -0.75 4.49 4.14 1lfpA1 SER 127 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.05 1lfpA1 SER 127 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 1lfpA1 GLY 128 H -0.08 0.10 0.20 -0.55 8.43 8.11 1lfpA1 GLY 128 HA2 0.01 -0.05 0.37 -0.51 4.01 3.83 1lfpA1 GLY 128 HA3 0.04 0.23 0.60 -0.51 4.01 4.36 1lfpA1 CYS 129 H 0.00 0.54 -0.08 -0.55 8.50 8.41 1lfpA1 CYS 129 HA 0.21 0.14 0.43 -0.75 4.58 4.60 1lfpA1 CYS 129 HB2 0.22 0.02 0.07 -0.04 2.97 3.24 1lfpA1 CYS 129 HB3 0.08 -0.03 0.06 -0.04 2.97 3.04 1lfpA1 VAL 130 H -0.11 -0.11 -0.22 -0.55 8.24 7.24 1lfpA1 VAL 130 HA -0.41 0.31 0.67 -0.75 4.13 3.94 1lfpA1 VAL 130 HB -0.26 0.03 -0.02 -0.04 2.12 1.82 1lfpA1 VAL 130 HG13 0.08 -0.02 -0.00 -0.04 0.97 0.99 1lfpA1 VAL 130 HG23 -0.54 0.03 -0.22 -0.04 0.95 0.18 1lfpA1 SER 131 H -0.14 -0.03 -0.07 -0.55 8.46 7.67 1lfpA1 SER 131 HA -0.13 0.12 0.06 -0.75 4.49 3.78 1lfpA1 SER 131 HB2 -0.19 0.08 0.02 -0.04 3.95 3.82 1lfpA1 SER 131 HB3 -0.38 -0.02 0.04 -0.04 3.93 3.54 1lfpA1 TYR 132 H -0.01 0.11 -0.36 -0.55 8.29 7.48 1lfpA1 TYR 132 HA 0.13 0.11 0.40 -0.75 4.56 4.44 1lfpA1 TYR 132 HB2 0.06 0.02 0.08 -0.04 3.06 3.18 1lfpA1 TYR 132 HB3 0.06 -0.02 0.05 -0.04 2.98 3.03 1lfpA1 TYR 132 HD2 0.05 0.03 -0.22 -0.04 7.15 6.97 1lfpA1 TYR 132 HE2 0.07 0.03 -0.12 -0.04 6.85 6.78 1lfpA1 LEU 133 H -0.24 0.55 -0.45 -0.55 8.37 7.68 1lfpA1 LEU 133 HA -0.05 0.14 0.78 -0.75 4.35 4.47 1lfpA1 LEU 133 HB2 -0.25 0.10 0.05 -0.04 1.64 1.50 1lfpA1 LEU 133 HB3 -0.39 -0.05 0.18 -0.04 1.64 1.33 1lfpA1 LEU 133 HG -0.82 -0.04 -0.08 -0.04 1.64 0.66 1lfpA1 LEU 133 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1lfpA1 LEU 133 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 1lfpA1 PHE 134 H 0.29 0.55 -0.21 -0.55 8.34 8.42 1lfpA1 PHE 134 HA 0.07 0.18 0.83 -0.75 4.62 4.94 1lfpA1 PHE 134 HB2 0.29 -0.00 -0.14 -0.04 3.15 3.25 1lfpA1 PHE 134 HB3 0.35 -0.07 -0.21 -0.04 3.06 3.10 1lfpA1 PHE 134 HD2 -0.03 0.01 -0.48 -0.04 7.28 6.73 1lfpA1 PHE 134 HE2 -0.15 -0.02 -0.32 -0.04 7.38 6.85 1lfpA1 PHE 134 HZ -0.15 0.06 -0.33 -0.04 7.32 6.86 1lfpA1 GLU 135 H 0.24 0.52 0.25 -0.55 8.60 9.07 1lfpA1 GLU 135 HA 0.08 0.16 0.89 -0.75 4.29 4.67 1lfpA1 GLU 135 HB2 -0.05 0.00 -0.07 -0.04 2.09 1.94 1lfpA1 GLU 135 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 1lfpA1 GLU 135 HG2 0.05 0.07 -0.38 -0.04 2.34 2.04 1lfpA1 GLU 135 HG3 0.01 0.10 -0.16 -0.04 2.34 2.25 1lfpA1 ARG 136 H -0.48 0.12 0.15 -0.55 8.46 7.70 1lfpA1 ARG 136 HA -1.11 0.22 0.77 -0.75 4.34 3.48 1lfpA1 ARG 136 HB2 -0.88 -0.04 0.17 -0.04 1.90 1.12 1lfpA1 ARG 136 HB3 -0.47 -0.05 0.07 -0.04 1.80 1.31 1lfpA1 ARG 136 HG2 -0.80 0.12 0.03 -0.04 1.67 0.98 1lfpA1 ARG 136 HG3 -2.27 -0.02 -0.02 -0.04 1.67 -0.69 1lfpA1 ARG 136 HD2 -0.17 0.01 -0.05 -0.04 3.22 2.97 1lfpA1 ARG 136 HD3 -0.28 -0.02 -0.02 -0.04 3.22 2.87 1lfpA1 LYS 137 H -0.25 0.74 0.37 -0.55 8.42 8.72 1lfpA1 LYS 137 HA -0.08 0.13 0.95 -0.75 4.32 4.57 1lfpA1 LYS 137 HB2 0.19 -0.05 -0.14 -0.04 1.87 1.83 1lfpA1 LYS 137 HB3 0.17 0.10 0.12 -0.04 1.79 2.13 1lfpA1 LYS 137 HG2 -0.08 -0.02 -0.61 -0.04 1.46 0.70 1lfpA1 LYS 137 HG3 -0.11 -0.01 -0.16 -0.04 1.46 1.14 1lfpA1 LYS 137 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.48 1lfpA1 LYS 137 HD3 -0.04 0.04 0.09 -0.04 1.68 1.73 1lfpA1 LYS 137 HE2 -0.08 0.02 -0.12 -0.04 2.99 2.77 1lfpA1 LYS 137 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.79 1lfpA1 GLY 138 H 0.00 0.51 0.01 -0.55 8.43 8.41 1lfpA1 GLY 138 HA2 -0.04 0.14 0.73 -0.51 4.01 4.33 1lfpA1 GLY 138 HA3 -0.05 -0.04 0.20 -0.51 4.01 3.61 1lfpA1 TYR 139 H 0.07 0.55 0.33 -0.55 8.29 8.68 1lfpA1 TYR 139 HA -0.24 0.24 0.95 -0.75 4.56 4.75 1lfpA1 TYR 139 HB2 -0.05 -0.00 -0.25 -0.04 3.06 2.71 1lfpA1 TYR 139 HB3 -0.05 0.05 0.02 -0.04 2.98 2.96 1lfpA1 TYR 139 HD2 -0.37 -0.04 -0.21 -0.04 7.15 6.49 1lfpA1 TYR 139 HE2 -0.09 -0.00 -0.15 -0.04 6.85 6.57 1lfpA1 ILE 140 H -0.47 0.70 0.35 -0.55 8.25 8.27 1lfpA1 ILE 140 HA -0.16 0.33 1.16 -0.75 4.18 4.75 1lfpA1 ILE 140 HB -0.16 -0.02 0.07 -0.04 1.89 1.74 1lfpA1 ILE 140 HG12 -0.06 0.02 -0.02 -0.04 1.49 1.39 1lfpA1 ILE 140 HG13 -0.10 -0.13 -0.49 -0.04 1.21 0.45 1lfpA1 ILE 140 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.60 1lfpA1 ILE 140 HD13 -0.05 0.02 -0.19 -0.04 0.88 0.62 1lfpA1 GLU 141 H -0.15 0.70 0.42 -0.55 8.60 9.02 1lfpA1 GLU 141 HA -0.24 0.37 1.08 -0.75 4.29 4.74 1lfpA1 GLU 141 HB2 -0.07 -0.04 0.12 -0.04 2.09 2.06 1lfpA1 GLU 141 HB3 -0.06 -0.05 -0.06 -0.04 1.99 1.78 1lfpA1 GLU 141 HG2 -0.11 0.04 -0.06 -0.04 2.34 2.17 1lfpA1 GLU 141 HG3 -0.38 0.02 -0.20 -0.04 2.34 1.75 1lfpA1 VAL 142 H -0.06 0.55 0.31 -0.55 8.24 8.49 1lfpA1 VAL 142 HA -0.02 0.21 0.88 -0.75 4.13 4.44 1lfpA1 VAL 142 HB -0.01 0.10 -0.09 -0.04 2.12 2.08 1lfpA1 VAL 142 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.88 1lfpA1 VAL 142 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 1lfpA1 PRO 143 HA -0.08 0.09 0.61 -0.51 4.44 4.56 1lfpA1 PRO 143 HB2 -0.02 -0.09 0.01 -0.04 2.28 2.14 1lfpA1 PRO 143 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1lfpA1 PRO 143 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1lfpA1 PRO 143 HG3 -0.01 0.09 -0.02 -0.04 2.03 2.05 1lfpA1 PRO 143 HD2 -0.01 0.39 0.11 -0.04 3.68 4.12 1lfpA1 PRO 143 HD3 -0.02 0.07 -0.01 -0.04 3.65 3.65 1lfpA1 ALA 144 H -0.20 0.57 0.18 -0.55 8.40 8.40 1lfpA1 ALA 144 HA -0.30 0.03 0.21 -0.75 4.34 3.52 1lfpA1 ALA 144 HB3 -0.31 -0.01 -0.26 -0.04 1.41 0.79 1lfpA1 LYS 145 H -0.06 0.11 -0.06 -0.55 8.42 7.85 1lfpA1 LYS 145 HA -0.01 0.06 0.30 -0.75 4.32 3.91 1lfpA1 LYS 145 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.77 1lfpA1 LYS 145 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.76 1lfpA1 LYS 145 HG2 -0.02 0.03 0.07 -0.04 1.46 1.50 1lfpA1 LYS 145 HG3 -0.03 -0.04 0.12 -0.04 1.46 1.47 1lfpA1 LYS 145 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1lfpA1 LYS 145 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 1lfpA1 LYS 145 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1lfpA1 LYS 145 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 1lfpA1 GLU 146 H -0.01 0.09 -0.61 -0.55 8.60 7.53 1lfpA1 GLU 146 HA 0.01 0.15 0.73 -0.75 4.29 4.42 1lfpA1 GLU 146 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 1lfpA1 GLU 146 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 1lfpA1 GLU 146 HG2 -0.00 -0.12 -0.11 -0.04 2.34 2.07 1lfpA1 GLU 146 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1lfpA1 VAL 147 H 0.04 0.52 -0.18 -0.55 8.24 8.07 1lfpA1 VAL 147 HA 0.03 0.22 0.96 -0.75 4.13 4.58 1lfpA1 VAL 147 HB 0.04 -0.20 0.19 -0.04 2.12 2.11 1lfpA1 VAL 147 HG13 0.04 0.02 -0.17 -0.04 0.97 0.81 1lfpA1 VAL 147 HG23 0.19 0.05 -0.07 -0.04 0.95 1.08 1lfpA1 SER 148 H 0.04 0.22 0.18 -0.55 8.46 8.36 1lfpA1 SER 148 HA 0.06 0.23 0.69 -0.75 4.49 4.72 1lfpA1 SER 148 HB2 -0.00 -0.39 -0.03 -0.04 3.95 3.49 1lfpA1 SER 148 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1lfpA1 GLU 149 H 0.02 0.22 0.15 -0.55 8.60 8.44 1lfpA1 GLU 149 HA -0.26 0.12 0.46 -0.75 4.29 3.86 1lfpA1 GLU 149 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.23 1lfpA1 GLU 149 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.96 1lfpA1 GLU 149 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 1lfpA1 GLU 149 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.30 1lfpA1 GLU 150 H -0.02 0.09 -0.02 -0.55 8.60 8.09 1lfpA1 GLU 150 HA -0.04 0.12 0.32 -0.75 4.29 3.95 1lfpA1 GLU 150 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 1lfpA1 GLU 150 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.98 1lfpA1 GLU 150 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.06 1lfpA1 GLU 150 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 1lfpA1 GLU 151 H -0.02 0.07 -0.12 -0.55 8.60 7.98 1lfpA1 GLU 151 HA -0.02 0.09 0.39 -0.75 4.29 4.00 1lfpA1 GLU 151 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1lfpA1 GLU 151 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 1lfpA1 GLU 151 HG2 -0.01 -0.00 -0.47 -0.04 2.34 1.81 1lfpA1 GLU 151 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.32 1lfpA1 LEU 152 H -0.06 0.31 -0.28 -0.55 8.37 7.80 1lfpA1 LEU 152 HA -0.04 0.08 0.40 -0.75 4.35 4.05 1lfpA1 LEU 152 HB2 -0.05 -0.04 0.10 -0.04 1.64 1.60 1lfpA1 LEU 152 HB3 -0.22 0.13 0.11 -0.04 1.64 1.62 1lfpA1 LEU 152 HG -0.08 -0.05 -0.23 -0.04 1.64 1.24 1lfpA1 LEU 152 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1lfpA1 LEU 152 HD23 -0.14 -0.00 -0.15 -0.04 0.89 0.56 1lfpA1 LEU 153 H -0.10 0.55 -0.12 -0.55 8.37 8.16 1lfpA1 LEU 153 HA -0.07 -0.00 0.37 -0.75 4.35 3.90 1lfpA1 LEU 153 HB2 -0.07 0.24 0.22 -0.04 1.64 1.99 1lfpA1 LEU 153 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.53 1lfpA1 LEU 153 HG -0.04 -0.01 0.00 -0.04 1.64 1.56 1lfpA1 LEU 153 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1lfpA1 LEU 153 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1lfpA1 GLU 154 H -0.04 0.46 -0.27 -0.55 8.60 8.22 1lfpA1 GLU 154 HA -0.02 0.02 0.37 -0.75 4.29 3.91 1lfpA1 GLU 154 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.04 1lfpA1 GLU 154 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 1lfpA1 GLU 154 HG2 -0.02 0.14 0.26 -0.04 2.34 2.68 1lfpA1 GLU 154 HG3 -0.02 0.07 -0.07 -0.04 2.34 2.28 1lfpA1 LYS 155 H -0.02 0.56 -0.02 -0.55 8.42 8.37 1lfpA1 LYS 155 HA -0.01 0.02 0.43 -0.75 4.32 3.99 1lfpA1 LYS 155 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 1lfpA1 LYS 155 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.70 1lfpA1 LYS 155 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1lfpA1 LYS 155 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 1lfpA1 LYS 155 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 1lfpA1 LYS 155 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1lfpA1 LYS 155 HE2 -0.01 0.01 0.03 -0.04 2.99 2.99 1lfpA1 LYS 155 HE3 -0.01 -0.10 -0.02 -0.04 2.99 2.83 1lfpA1 ALA 156 H -0.03 0.67 -0.24 -0.55 8.40 8.26 1lfpA1 ALA 156 HA -0.02 0.01 0.32 -0.75 4.34 3.90 1lfpA1 ALA 156 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1lfpA1 ILE 157 H -0.02 0.44 -0.20 -0.55 8.25 7.92 1lfpA1 ILE 157 HA -0.01 0.00 0.39 -0.75 4.18 3.82 1lfpA1 ILE 157 HB -0.01 0.14 0.18 -0.04 1.89 2.16 1lfpA1 ILE 157 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1lfpA1 ILE 157 HG13 -0.01 0.05 0.07 -0.04 1.21 1.28 1lfpA1 ILE 157 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1lfpA1 ILE 157 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 1lfpA1 GLU 158 H -0.01 0.60 -0.10 -0.55 8.60 8.55 1lfpA1 GLU 158 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 1lfpA1 GLU 158 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1lfpA1 GLU 158 HB3 -0.01 0.10 0.16 -0.04 1.99 2.20 1lfpA1 GLU 158 HG2 -0.01 0.03 -0.18 -0.04 2.34 2.15 1lfpA1 GLU 158 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 1lfpA1 VAL 159 H -0.01 0.47 -0.30 -0.55 8.24 7.86 1lfpA1 VAL 159 HA -0.00 0.06 0.47 -0.75 4.13 3.90 1lfpA1 VAL 159 HB -0.01 0.03 -0.00 -0.04 2.12 2.10 1lfpA1 VAL 159 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 1lfpA1 VAL 159 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1lfpA1 GLY 160 H -0.01 0.24 -0.35 -0.55 8.43 7.77 1lfpA1 GLY 160 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 1lfpA1 GLY 160 HA3 -0.00 0.07 0.65 -0.51 4.01 4.21 1lfpA1 ALA 161 H -0.00 0.37 0.08 -0.55 8.40 8.30 1lfpA1 ALA 161 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1lfpA1 ALA 161 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37 1lfpA1 GLU 162 H 0.04 0.51 0.34 -0.55 8.60 8.95 1lfpA1 GLU 162 HA 0.01 0.12 0.55 -0.75 4.29 4.21 1lfpA1 GLU 162 HB2 0.02 -0.15 -0.05 -0.04 2.09 1.87 1lfpA1 GLU 162 HB3 0.07 0.04 -0.28 -0.04 1.99 1.79 1lfpA1 GLU 162 HG2 -0.01 -0.00 -0.18 -0.04 2.34 2.11 1lfpA1 GLU 162 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.14 1lfpA1 ASP 163 H 0.09 0.27 0.13 -0.55 8.40 8.34 1lfpA1 ASP 163 HA 0.04 0.11 0.52 -0.75 4.63 4.55 1lfpA1 ASP 163 HB2 -0.00 0.12 -0.37 -0.04 2.71 2.42 1lfpA1 ASP 163 HB3 0.15 -0.08 -0.10 -0.04 2.70 2.63 1lfpA1 VAL 164 H 0.05 0.25 0.16 -0.55 8.24 8.15 1lfpA1 VAL 164 HA 0.06 0.33 1.13 -0.75 4.13 4.90 1lfpA1 VAL 164 HB -0.02 -0.01 -0.01 -0.04 2.12 2.04 1lfpA1 VAL 164 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1lfpA1 VAL 164 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.92 1lfpA1 GLN 165 H 0.04 0.58 0.25 -0.55 8.47 8.80 1lfpA1 GLN 165 HA 0.04 0.18 0.89 -0.75 4.36 4.72 1lfpA1 GLN 165 HB2 0.09 0.09 0.05 -0.04 2.15 2.34 1lfpA1 GLN 165 HB3 0.10 0.02 -0.10 -0.04 2.02 2.01 1lfpA1 GLN 165 HG2 0.15 0.00 -0.01 -0.04 2.40 2.50 1lfpA1 GLN 165 HG3 0.10 -0.05 0.09 -0.04 2.39 2.49 1lfpA1 GLN 165 HE21 0.22 0.04 -0.09 -0.04 6.97 7.10 1lfpA1 GLN 165 HE22 0.23 -0.04 -0.16 -0.04 7.69 7.68 1lfpA1 PRO 166 HA 0.23 -0.02 0.47 -0.51 4.44 4.61 1lfpA1 PRO 166 HB2 0.08 0.03 -0.04 -0.04 2.28 2.31 1lfpA1 PRO 166 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1lfpA1 PRO 166 HG2 -0.01 0.03 0.05 -0.04 2.03 2.07 1lfpA1 PRO 166 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 1lfpA1 PRO 166 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1lfpA1 PRO 166 HD3 0.01 0.20 0.14 -0.04 3.65 3.96 1lfpA1 GLY 167 H 0.50 0.14 0.12 -0.55 8.43 8.64 1lfpA1 GLY 167 HA2 0.07 0.15 0.79 -0.51 4.01 4.51 1lfpA1 GLY 167 HA3 0.02 0.51 0.47 -0.51 4.01 4.50 1lfpA1 GLU 168 H 0.01 0.19 0.18 -0.55 8.60 8.44 1lfpA1 GLU 168 HA 0.01 0.14 0.51 -0.75 4.29 4.20 1lfpA1 GLU 168 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1lfpA1 GLU 168 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1lfpA1 GLU 168 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 1lfpA1 GLU 168 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1lfpA1 GLU 169 H -0.05 -0.06 -0.00 -0.55 8.60 7.94 1lfpA1 GLU 169 HA -0.06 0.21 0.89 -0.75 4.29 4.58 1lfpA1 GLU 169 HB2 -0.03 -0.13 0.04 -0.04 2.09 1.93 1lfpA1 GLU 169 HB3 -0.00 0.09 -0.01 -0.04 1.99 2.03 1lfpA1 GLU 169 HG2 -0.03 -0.12 0.15 -0.04 2.34 2.31 1lfpA1 GLU 169 HG3 -0.04 0.13 0.07 -0.04 2.34 2.46 1lfpA1 VAL 170 H -0.09 0.06 0.12 -0.55 8.24 7.77 1lfpA1 VAL 170 HA -0.21 0.15 0.89 -0.75 4.13 4.21 1lfpA1 VAL 170 HB -0.07 -0.05 -0.20 -0.04 2.12 1.76 1lfpA1 VAL 170 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1lfpA1 VAL 170 HG23 -0.07 0.10 -0.10 -0.04 0.95 0.84 1lfpA1 HIS 171 H -0.10 0.69 0.33 -0.55 8.41 8.79 1lfpA1 HIS 171 HA -0.03 0.18 0.83 -0.75 4.63 4.86 1lfpA1 HIS 171 HB2 -0.05 0.03 0.06 -0.04 3.26 3.26 1lfpA1 HIS 171 HB3 -0.04 0.04 -0.04 -0.04 3.20 3.12 1lfpA1 HIS 171 HD2 -0.02 0.07 -0.22 -0.04 6.97 6.76 1lfpA1 HIS 171 HE1 -0.00 0.08 -0.02 -0.04 7.75 7.76 1lfpA1 ILE 172 H 0.03 0.58 0.24 -0.55 8.25 8.56 1lfpA1 ILE 172 HA -0.29 0.31 1.15 -0.75 4.18 4.60 1lfpA1 ILE 172 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1lfpA1 ILE 172 HG12 -0.22 -0.01 -0.13 -0.04 1.49 1.09 1lfpA1 ILE 172 HG13 -0.04 -0.10 -0.47 -0.04 1.21 0.57 1lfpA1 ILE 172 HG23 -0.50 -0.01 -0.27 -0.04 0.93 0.11 1lfpA1 ILE 172 HD13 0.18 0.00 -0.10 -0.04 0.88 0.92 1lfpA1 ILE 173 H -0.38 0.70 0.35 -0.55 8.25 8.36 1lfpA1 ILE 173 HA -0.06 0.26 1.13 -0.75 4.18 4.75 1lfpA1 ILE 173 HB -0.14 -0.03 0.06 -0.04 1.89 1.75 1lfpA1 ILE 173 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.33 1lfpA1 ILE 173 HG13 -0.07 -0.09 -0.52 -0.04 1.21 0.48 1lfpA1 ILE 173 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1lfpA1 ILE 173 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.63 1lfpA1 TYR 174 H 0.14 0.68 0.36 -0.55 8.29 8.92 1lfpA1 TYR 174 HA 0.02 0.35 1.11 -0.75 4.56 5.29 1lfpA1 TYR 174 HB2 0.02 -0.07 0.08 -0.04 3.06 3.05 1lfpA1 TYR 174 HB3 0.02 0.03 -0.03 -0.04 2.98 2.96 1lfpA1 TYR 174 HD2 0.07 0.04 -0.16 -0.04 7.15 7.07 1lfpA1 TYR 174 HE2 0.15 0.00 -0.19 -0.04 6.85 6.78 1lfpA1 THR 175 H 0.12 0.61 0.27 -0.55 8.28 8.72 1lfpA1 THR 175 HA 0.03 0.10 0.94 -0.75 4.39 4.71 1lfpA1 THR 175 HB -0.02 0.03 -0.03 -0.04 4.32 4.27 1lfpA1 THR 175 HG23 -0.03 0.05 -0.41 -0.04 1.22 0.78 1lfpA1 VAL 176 H -0.01 0.21 0.12 -0.55 8.24 8.01 1lfpA1 VAL 176 HA -0.03 0.20 0.54 -0.75 4.13 4.08 1lfpA1 VAL 176 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 1lfpA1 VAL 176 HG13 -0.03 -0.05 -0.06 -0.04 0.97 0.79 1lfpA1 VAL 176 HG23 -0.01 0.05 0.06 -0.04 0.95 1.00 1lfpA1 PRO 177 HA -0.09 0.02 0.25 -0.51 4.44 4.10 1lfpA1 PRO 177 HB2 -0.11 0.04 -0.07 -0.04 2.28 2.10 1lfpA1 PRO 177 HB3 -0.14 0.05 -0.19 -0.04 2.02 1.69 1lfpA1 PRO 177 HG2 -0.08 -0.06 0.09 -0.04 2.03 1.94 1lfpA1 PRO 177 HG3 -0.14 0.16 0.04 -0.04 2.03 2.05 1lfpA1 PRO 177 HD2 -0.06 0.06 0.25 -0.04 3.68 3.89 1lfpA1 PRO 177 HD3 -0.09 0.39 0.36 -0.04 3.65 4.28 1lfpA1 GLU 178 H -0.05 0.16 -0.18 -0.55 8.60 7.99 1lfpA1 GLU 178 HA -0.03 0.11 0.37 -0.75 4.29 3.98 1lfpA1 GLU 178 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 1lfpA1 GLU 178 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 1lfpA1 GLU 178 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1lfpA1 GLU 178 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1lfpA1 GLU 179 H -0.05 0.47 -0.58 -0.55 8.60 7.90 1lfpA1 GLU 179 HA -0.01 0.17 0.87 -0.75 4.29 4.56 1lfpA1 GLU 179 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1lfpA1 GLU 179 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1lfpA1 GLU 179 HG2 -0.01 0.05 -0.30 -0.04 2.34 2.05 1lfpA1 GLU 179 HG3 -0.02 -0.09 -0.12 -0.04 2.34 2.07 1lfpA1 LEU 180 H -0.15 0.48 -0.22 -0.55 8.37 7.93 1lfpA1 LEU 180 HA -0.13 0.06 0.31 -0.75 4.35 3.83 1lfpA1 LEU 180 HB2 -0.22 -0.00 0.05 -0.04 1.64 1.43 1lfpA1 LEU 180 HB3 -0.51 0.08 0.08 -0.04 1.64 1.25 1lfpA1 LEU 180 HG -0.68 0.01 -0.46 -0.04 1.64 0.46 1lfpA1 LEU 180 HD13 -0.12 -0.04 -0.10 -0.04 0.93 0.63 1lfpA1 LEU 180 HD23 -0.43 0.02 -0.27 -0.04 0.89 0.17 1lfpA1 TYR 181 H -0.23 0.19 -0.16 -0.55 8.29 7.55 1lfpA1 TYR 181 HA -0.01 0.12 0.43 -0.75 4.56 4.35 1lfpA1 TYR 181 HB2 -0.00 0.04 0.01 -0.04 3.06 3.06 1lfpA1 TYR 181 HB3 -0.01 0.05 0.03 -0.04 2.98 3.00 1lfpA1 TYR 181 HD2 -0.00 0.04 -0.06 -0.04 7.15 7.08 1lfpA1 TYR 181 HE2 0.00 0.06 -0.07 -0.04 6.85 6.80 1lfpA1 GLU 182 H 0.04 0.09 -0.41 -0.55 8.60 7.78 1lfpA1 GLU 182 HA 0.05 0.09 0.40 -0.75 4.29 4.07 1lfpA1 GLU 182 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1lfpA1 GLU 182 HB3 0.01 0.10 0.07 -0.04 1.99 2.13 1lfpA1 GLU 182 HG2 0.01 0.04 -0.11 -0.04 2.34 2.24 1lfpA1 GLU 182 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1lfpA1 VAL 183 H -0.01 0.54 -0.16 -0.55 8.24 8.07 1lfpA1 VAL 183 HA -0.00 0.11 0.43 -0.75 4.13 3.91 1lfpA1 VAL 183 HB -0.03 0.06 0.05 -0.04 2.12 2.16 1lfpA1 VAL 183 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 1lfpA1 VAL 183 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.86 1lfpA1 LYS 184 H 0.01 0.47 -0.20 -0.55 8.42 8.14 1lfpA1 LYS 184 HA -0.00 0.03 0.26 -0.75 4.32 3.86 1lfpA1 LYS 184 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 1lfpA1 LYS 184 HB3 0.10 0.04 0.12 -0.04 1.79 2.00 1lfpA1 LYS 184 HG2 0.04 0.01 -0.30 -0.04 1.46 1.17 1lfpA1 LYS 184 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 1lfpA1 LYS 184 HD2 0.11 -0.03 -0.07 -0.04 1.69 1.67 1lfpA1 LYS 184 HD3 0.16 -0.01 -0.05 -0.04 1.68 1.74 1lfpA1 LYS 184 HE2 0.03 0.00 -0.10 -0.04 2.99 2.88 1lfpA1 LYS 184 HE3 0.06 -0.00 -0.06 -0.04 2.99 2.95 1lfpA1 GLU 185 H 0.04 0.51 -0.30 -0.55 8.60 8.31 1lfpA1 GLU 185 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 1lfpA1 GLU 185 HB2 0.04 0.15 0.16 -0.04 2.09 2.41 1lfpA1 GLU 185 HB3 0.02 0.11 0.12 -0.04 1.99 2.20 1lfpA1 GLU 185 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1lfpA1 GLU 185 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1lfpA1 ASN 186 H 0.01 0.52 -0.17 -0.55 8.53 8.34 1lfpA1 ASN 186 HA 0.00 -0.00 0.40 -0.75 4.76 4.41 1lfpA1 ASN 186 HB2 0.00 0.09 0.15 -0.04 2.88 3.08 1lfpA1 ASN 186 HB3 -0.00 -0.02 -0.00 -0.04 2.79 2.73 1lfpA1 ASN 186 HD21 0.00 -0.09 -0.01 -0.04 7.03 6.90 1lfpA1 ASN 186 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1lfpA1 LEU 187 H -0.00 0.55 -0.30 -0.55 8.37 8.07 1lfpA1 LEU 187 HA -0.01 0.04 0.47 -0.75 4.35 4.11 1lfpA1 LEU 187 HB2 -0.01 0.14 0.07 -0.04 1.64 1.80 1lfpA1 LEU 187 HB3 -0.01 -0.06 -0.12 -0.04 1.64 1.41 1lfpA1 LEU 187 HG -0.01 0.10 -0.08 -0.04 1.64 1.60 1lfpA1 LEU 187 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.62 1lfpA1 LEU 187 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.65 1lfpA1 GLU 188 H 0.00 0.59 -0.03 -0.55 8.60 8.61 1lfpA1 GLU 188 HA -0.00 0.24 0.49 -0.75 4.29 4.26 1lfpA1 GLU 188 HB2 -0.00 -0.07 0.00 -0.04 2.09 1.98 1lfpA1 GLU 188 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1lfpA1 GLU 188 HG2 0.01 0.25 0.26 -0.04 2.34 2.81 1lfpA1 GLU 188 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1lfpA1 LYS 189 H -0.00 0.55 -0.25 -0.55 8.42 8.17 1lfpA1 LYS 189 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 1lfpA1 LYS 189 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1lfpA1 LYS 189 HB3 -0.00 0.13 0.05 -0.04 1.79 1.94 1lfpA1 LYS 189 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1lfpA1 LYS 189 HG3 -0.00 -0.03 0.13 -0.04 1.46 1.52 1lfpA1 LYS 189 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 1lfpA1 LYS 189 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1lfpA1 LYS 189 HE2 0.00 0.10 -0.11 -0.04 2.99 2.94 1lfpA1 LYS 189 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1lfpA1 LEU 190 H -0.00 0.29 -0.78 -0.55 8.37 7.33 1lfpA1 LEU 190 HA -0.00 0.12 0.80 -0.75 4.35 4.51 1lfpA1 LEU 190 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 1lfpA1 LEU 190 HB3 -0.00 -0.10 0.16 -0.04 1.64 1.66 1lfpA1 LEU 190 HG -0.00 0.52 0.06 -0.04 1.64 2.17 1lfpA1 LEU 190 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 1lfpA1 LEU 190 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.70 1lfpA1 GLY 191 H -0.00 0.56 -0.30 -0.55 8.43 8.14 1lfpA1 GLY 191 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 1lfpA1 GLY 191 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 1lfpA1 VAL 192 H -0.00 0.41 -0.16 -0.55 8.24 7.94 1lfpA1 VAL 192 HA 0.00 0.11 0.51 -0.75 4.13 3.99 1lfpA1 VAL 192 HB -0.01 -0.04 -0.15 -0.04 2.12 1.89 1lfpA1 VAL 192 HG13 0.00 0.01 -0.19 -0.04 0.97 0.76 1lfpA1 VAL 192 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 1lfpA1 PRO 193 HA 0.00 0.06 0.53 -0.51 4.44 4.52 1lfpA1 PRO 193 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 1lfpA1 PRO 193 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1lfpA1 PRO 193 HG2 0.01 -0.07 0.09 -0.04 2.03 2.01 1lfpA1 PRO 193 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1lfpA1 PRO 193 HD2 0.01 -0.00 0.18 -0.04 3.68 3.83 1lfpA1 PRO 193 HD3 0.01 0.32 0.24 -0.04 3.65 4.18 1lfpA1 ILE 194 H -0.00 0.18 0.14 -0.55 8.25 8.01 1lfpA1 ILE 194 HA -0.02 0.24 0.97 -0.75 4.18 4.62 1lfpA1 ILE 194 HB 0.00 -0.02 0.06 -0.04 1.89 1.88 1lfpA1 ILE 194 HG12 -0.00 0.07 -0.10 -0.04 1.49 1.41 1lfpA1 ILE 194 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.05 1lfpA1 ILE 194 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.59 1lfpA1 ILE 194 HD13 -0.02 0.03 -0.32 -0.04 0.88 0.53 1lfpA1 GLU 195 H -0.02 0.74 0.33 -0.55 8.60 9.11 1lfpA1 GLU 195 HA 0.00 0.14 0.68 -0.75 4.29 4.36 1lfpA1 GLU 195 HB2 -0.02 -0.03 -0.05 -0.04 2.09 1.95 1lfpA1 GLU 195 HB3 -0.02 -0.05 -0.08 -0.04 1.99 1.79 1lfpA1 GLU 195 HG2 0.01 0.01 -0.20 -0.04 2.34 2.11 1lfpA1 GLU 195 HG3 0.01 0.05 0.02 -0.04 2.34 2.37 1lfpA1 LYS 196 H -0.02 0.28 0.27 -0.55 8.42 8.39 1lfpA1 LYS 196 HA 0.03 0.19 0.65 -0.75 4.32 4.44 1lfpA1 LYS 196 HB2 0.06 -0.09 -0.05 -0.04 1.87 1.75 1lfpA1 LYS 196 HB3 0.09 0.04 -0.08 -0.04 1.79 1.80 1lfpA1 LYS 196 HG2 0.04 0.16 -0.02 -0.04 1.46 1.60 1lfpA1 LYS 196 HG3 0.03 -0.11 -0.44 -0.04 1.46 0.90 1lfpA1 LYS 196 HD2 0.11 -0.05 -0.12 -0.04 1.69 1.59 1lfpA1 LYS 196 HD3 0.08 0.04 -0.09 -0.04 1.68 1.67 1lfpA1 LYS 196 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1lfpA1 LYS 196 HE3 0.03 -0.08 -0.09 -0.04 2.99 2.81 1lfpA1 ALA 197 H 0.06 0.27 0.06 -0.55 8.40 8.24 1lfpA1 ALA 197 HA 0.01 0.32 0.89 -0.75 4.34 4.81 1lfpA1 ALA 197 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.40 1lfpA1 GLN 198 H 0.08 0.71 0.34 -0.55 8.47 9.06 1lfpA1 GLN 198 HA 0.05 0.10 0.74 -0.75 4.36 4.49 1lfpA1 GLN 198 HB2 0.06 0.04 0.04 -0.04 2.15 2.25 1lfpA1 GLN 198 HB3 0.08 0.05 -0.22 -0.04 2.02 1.89 1lfpA1 GLN 198 HG2 0.21 -0.05 -0.19 -0.04 2.40 2.32 1lfpA1 GLN 198 HG3 0.08 0.02 -0.39 -0.04 2.39 2.06 1lfpA1 GLN 198 HE21 -0.02 0.04 -0.11 -0.04 6.97 6.84 1lfpA1 GLN 198 HE22 -0.15 -0.02 -0.18 -0.04 7.69 7.30 1lfpA1 ILE 199 H 0.02 0.15 0.17 -0.55 8.25 8.04 1lfpA1 ILE 199 HA -0.04 0.16 0.78 -0.75 4.18 4.33 1lfpA1 ILE 199 HB 0.00 -0.02 0.14 -0.04 1.89 1.97 1lfpA1 ILE 199 HG12 -0.07 -0.08 -0.02 -0.04 1.49 1.28 1lfpA1 ILE 199 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.12 1lfpA1 ILE 199 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.65 1lfpA1 ILE 199 HD13 -0.12 0.02 -0.08 -0.04 0.88 0.66 1lfpA1 THR 200 H -0.03 0.81 0.37 -0.55 8.28 8.88 1lfpA1 THR 200 HA 0.11 0.14 0.69 -0.75 4.39 4.57 1lfpA1 THR 200 HB -0.11 -0.00 -0.26 -0.04 4.32 3.91 1lfpA1 THR 200 HG23 0.06 0.02 -0.29 -0.04 1.22 0.97 1lfpA1 TRP 201 H 0.28 0.23 0.12 -0.55 7.97 8.05 1lfpA1 TRP 201 HA 0.05 0.26 0.90 -0.75 4.62 5.07 1lfpA1 TRP 201 HB2 -0.14 -0.02 -0.02 -0.04 3.23 3.01 1lfpA1 TRP 201 HB3 -0.04 0.01 -0.16 -0.04 3.23 3.00 1lfpA1 TRP 201 HD1 -0.06 -0.05 -0.28 -0.04 7.22 6.79 1lfpA1 TRP 201 HE1 -0.04 -0.00 -0.16 -0.04 10.20 9.96 1lfpA1 TRP 201 HE3 0.05 0.02 -0.40 -0.04 7.59 7.21 1lfpA1 TRP 201 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.29 1lfpA1 TRP 201 HZ3 0.03 0.14 -0.12 -0.04 7.13 7.14 1lfpA1 TRP 201 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 1lfpA1 LYS 202 H 0.19 0.65 0.27 -0.55 8.42 8.97 1lfpA1 LYS 202 HA 0.19 0.22 0.88 -0.75 4.32 4.86 1lfpA1 LYS 202 HB2 -0.12 -0.05 -0.13 -0.04 1.87 1.53 1lfpA1 LYS 202 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.65 1lfpA1 LYS 202 HG2 -0.18 0.26 -0.21 -0.04 1.46 1.29 1lfpA1 LYS 202 HG3 -0.29 0.01 -0.01 -0.04 1.46 1.13 1lfpA1 LYS 202 HD2 -1.49 -0.06 -0.11 -0.04 1.69 -0.02 1lfpA1 LYS 202 HD3 -0.41 -0.02 -0.12 -0.04 1.68 1.09 1lfpA1 LYS 202 HE2 -0.45 0.03 -0.09 -0.04 2.99 2.45 1lfpA1 LYS 202 HE3 -0.74 -0.08 -0.13 -0.04 2.99 2.01 1lfpA1 PRO 203 HA -0.59 0.17 0.67 -0.51 4.44 4.17 1lfpA1 PRO 203 HB2 -0.28 0.17 0.06 -0.04 2.28 2.19 1lfpA1 PRO 203 HB3 -0.55 -0.04 0.09 -0.04 2.02 1.47 1lfpA1 PRO 203 HG2 -0.08 -0.01 0.06 -0.04 2.03 1.96 1lfpA1 PRO 203 HG3 -0.09 0.14 0.12 -0.04 2.03 2.17 1lfpA1 PRO 203 HD2 0.08 0.08 0.23 -0.04 3.68 4.03 1lfpA1 PRO 203 HD3 0.24 0.12 0.06 -0.04 3.65 4.03 1lfpA1 ILE 204 H -0.27 0.65 0.31 -0.55 8.25 8.39 1lfpA1 ILE 204 HA -0.08 0.10 0.58 -0.75 4.18 4.03 1lfpA1 ILE 204 HB -0.03 -0.06 0.06 -0.04 1.89 1.83 1lfpA1 ILE 204 HG12 -0.12 0.15 -0.00 -0.04 1.49 1.47 1lfpA1 ILE 204 HG13 -0.07 -0.01 -0.36 -0.04 1.21 0.73 1lfpA1 ILE 204 HG23 -0.00 0.02 -0.29 -0.04 0.93 0.61 1lfpA1 ILE 204 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.84 1lfpA1 SER 205 H -0.20 0.29 0.01 -0.55 8.46 8.02 1lfpA1 SER 205 HA -0.06 0.07 0.40 -0.75 4.49 4.15 1lfpA1 SER 205 HB2 -0.05 0.10 -0.18 -0.04 3.95 3.78 1lfpA1 SER 205 HB3 -0.07 -0.03 -0.09 -0.04 3.93 3.71 1lfpA1 THR 206 H -0.04 0.12 0.15 -0.55 8.28 7.97 1lfpA1 THR 206 HA -0.09 0.37 1.10 -0.75 4.39 5.01 1lfpA1 THR 206 HB 0.02 0.04 -0.25 -0.04 4.32 4.09 1lfpA1 THR 206 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 1lfpA1 VAL 207 H 0.00 0.71 0.29 -0.55 8.24 8.69 1lfpA1 VAL 207 HA 0.03 0.13 0.94 -0.75 4.13 4.48 1lfpA1 VAL 207 HB 0.03 0.05 -0.02 -0.04 2.12 2.14 1lfpA1 VAL 207 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.93 1lfpA1 VAL 207 HG23 0.05 0.01 -0.21 -0.04 0.95 0.77 1lfpA1 GLN 208 H 0.04 0.17 0.10 -0.55 8.47 8.24 1lfpA1 GLN 208 HA 0.09 0.15 0.53 -0.75 4.36 4.38 1lfpA1 GLN 208 HB2 0.04 -0.03 0.15 -0.04 2.15 2.26 1lfpA1 GLN 208 HB3 0.05 -0.00 0.01 -0.04 2.02 2.03 1lfpA1 GLN 208 HG2 0.04 0.02 0.05 -0.04 2.40 2.47 1lfpA1 GLN 208 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 1lfpA1 GLN 208 HE21 0.04 0.00 -0.05 -0.04 6.97 6.92 1lfpA1 GLN 208 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1lfpA1 ILE 209 H 0.07 0.96 0.41 -0.55 8.25 9.14 1lfpA1 ILE 209 HA 0.03 0.09 0.99 -0.75 4.18 4.53 1lfpA1 ILE 209 HB 0.03 0.10 -0.04 -0.04 1.89 1.94 1lfpA1 ILE 209 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.27 1lfpA1 ILE 209 HG13 -0.02 -0.04 -0.31 -0.04 1.21 0.80 1lfpA1 ILE 209 HG23 -0.00 0.00 0.05 -0.04 0.93 0.93 1lfpA1 ILE 209 HD13 0.00 -0.04 0.03 -0.04 0.88 0.83 1lfpA1 ASN 210 H 0.02 0.16 0.10 -0.55 8.53 8.26 1lfpA1 ASN 210 HA 0.02 0.24 0.80 -0.75 4.76 5.07 1lfpA1 ASN 210 HB2 0.02 -0.00 0.06 -0.04 2.88 2.91 1lfpA1 ASN 210 HB3 0.02 0.00 0.10 -0.04 2.79 2.87 1lfpA1 ASN 210 HD21 0.03 0.03 -0.07 -0.04 7.03 6.97 1lfpA1 ASN 210 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1lfpA1 ASP 211 H 0.00 0.09 -0.01 -0.55 8.40 7.94 1lfpA1 ASP 211 HA 0.00 0.13 0.63 -0.75 4.63 4.63 1lfpA1 ASP 211 HB2 -0.00 -0.00 0.20 -0.04 2.71 2.87 1lfpA1 ASP 211 HB3 -0.00 -0.09 0.10 -0.04 2.70 2.67 1lfpA1 GLU 212 H -0.00 0.27 0.25 -0.55 8.60 8.57 1lfpA1 GLU 212 HA -0.02 0.13 0.31 -0.75 4.29 3.95 1lfpA1 GLU 212 HB2 -0.00 0.09 0.17 -0.04 2.09 2.31 1lfpA1 GLU 212 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.00 1lfpA1 GLU 212 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1lfpA1 GLU 212 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1lfpA1 GLU 213 H -0.01 0.04 -0.27 -0.55 8.60 7.82 1lfpA1 GLU 213 HA -0.01 0.12 0.40 -0.75 4.29 4.05 1lfpA1 GLU 213 HB2 -0.00 -0.09 0.06 -0.04 2.09 2.01 1lfpA1 GLU 213 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.96 1lfpA1 GLU 213 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1lfpA1 GLU 213 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 1lfpA1 THR 214 H -0.01 0.05 -0.17 -0.55 8.28 7.60 1lfpA1 THR 214 HA -0.01 0.09 0.42 -0.75 4.39 4.13 1lfpA1 THR 214 HB -0.01 0.07 0.06 -0.04 4.32 4.40 1lfpA1 THR 214 HG23 -0.00 0.01 -0.19 -0.04 1.22 0.99 1lfpA1 ALA 215 H -0.04 0.56 -0.20 -0.55 8.40 8.17 1lfpA1 ALA 215 HA -0.14 0.02 0.30 -0.75 4.34 3.76 1lfpA1 ALA 215 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.30 1lfpA1 GLN 216 H -0.05 0.41 -0.33 -0.55 8.47 7.97 1lfpA1 GLN 216 HA -0.06 0.08 0.41 -0.75 4.36 4.03 1lfpA1 GLN 216 HB2 -0.02 0.09 0.13 -0.04 2.15 2.30 1lfpA1 GLN 216 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 1lfpA1 GLN 216 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.27 1lfpA1 GLN 216 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.38 1lfpA1 GLN 216 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1lfpA1 GLN 216 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1lfpA1 LYS 217 H -0.03 0.34 -0.21 -0.55 8.42 7.96 1lfpA1 LYS 217 HA 0.02 0.03 0.48 -0.75 4.32 4.10 1lfpA1 LYS 217 HB2 -0.01 0.06 0.20 -0.04 1.87 2.08 1lfpA1 LYS 217 HB3 0.03 0.20 0.11 -0.04 1.79 2.09 1lfpA1 LYS 217 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 1lfpA1 LYS 217 HG3 0.00 0.20 0.12 -0.04 1.46 1.75 1lfpA1 LYS 217 HD2 0.01 -0.10 0.00 -0.04 1.69 1.56 1lfpA1 LYS 217 HD3 0.02 0.10 0.01 -0.04 1.68 1.77 1lfpA1 LYS 217 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1lfpA1 LYS 217 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.82 1lfpA1 VAL 218 H -0.09 0.54 -0.05 -0.55 8.24 8.10 1lfpA1 VAL 218 HA -0.11 0.01 0.39 -0.75 4.13 3.67 1lfpA1 VAL 218 HB -0.26 0.12 0.11 -0.04 2.12 2.05 1lfpA1 VAL 218 HG13 -0.21 -0.04 -0.17 -0.04 0.97 0.51 1lfpA1 VAL 218 HG23 -0.07 0.07 0.02 -0.04 0.95 0.93 1lfpA1 ILE 219 H -0.19 0.57 -0.16 -0.55 8.25 7.93 1lfpA1 ILE 219 HA -0.16 -0.03 0.37 -0.75 4.18 3.61 1lfpA1 ILE 219 HB -0.08 0.08 0.08 -0.04 1.89 1.93 1lfpA1 ILE 219 HG12 -0.24 -0.10 -0.03 -0.04 1.49 1.08 1lfpA1 ILE 219 HG13 -0.30 0.17 0.07 -0.04 1.21 1.11 1lfpA1 ILE 219 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1lfpA1 ILE 219 HD13 -0.09 0.02 -0.13 -0.04 0.88 0.64 1lfpA1 LYS 220 H -0.11 0.55 -0.23 -0.55 8.42 8.08 1lfpA1 LYS 220 HA -0.11 -0.03 0.47 -0.75 4.32 3.89 1lfpA1 LYS 220 HB2 -0.07 0.15 0.20 -0.04 1.87 2.11 1lfpA1 LYS 220 HB3 -0.16 -0.06 0.01 -0.04 1.79 1.54 1lfpA1 LYS 220 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.34 1lfpA1 LYS 220 HG3 -0.02 0.20 0.09 -0.04 1.46 1.69 1lfpA1 LYS 220 HD2 0.07 0.03 -0.03 -0.04 1.69 1.72 1lfpA1 LYS 220 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.72 1lfpA1 LYS 220 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1lfpA1 LYS 220 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 1lfpA1 LEU 221 H -0.28 0.58 -0.20 -0.55 8.37 7.92 1lfpA1 LEU 221 HA -0.71 0.04 0.39 -0.75 4.35 3.31 1lfpA1 LEU 221 HB2 -0.18 0.23 0.18 -0.04 1.64 1.83 1lfpA1 LEU 221 HB3 -0.27 0.01 0.08 -0.04 1.64 1.42 1lfpA1 LEU 221 HG -0.11 0.09 -0.01 -0.04 1.64 1.57 1lfpA1 LEU 221 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.77 1lfpA1 LEU 221 HD23 -0.75 -0.05 -0.25 -0.04 0.89 -0.20 1lfpA1 LEU 222 H -0.21 0.58 -0.09 -0.55 8.37 8.11 1lfpA1 LEU 222 HA -0.14 -0.01 0.30 -0.75 4.35 3.75 1lfpA1 LEU 222 HB2 -0.04 0.09 0.07 -0.04 1.64 1.72 1lfpA1 LEU 222 HB3 -0.26 -0.04 -0.07 -0.04 1.64 1.24 1lfpA1 LEU 222 HG -0.30 0.31 -0.03 -0.04 1.64 1.57 1lfpA1 LEU 222 HD13 -0.89 -0.02 -0.13 -0.04 0.93 -0.15 1lfpA1 LEU 222 HD23 -0.26 -0.03 -0.16 -0.04 0.89 0.39 1lfpA1 ASN 223 H 0.02 0.62 -0.20 -0.55 8.53 8.42 1lfpA1 ASN 223 HA 0.12 -0.01 0.38 -0.75 4.76 4.50 1lfpA1 ASN 223 HB2 -0.03 0.13 0.15 -0.04 2.88 3.08 1lfpA1 ASN 223 HB3 0.00 -0.07 -0.03 -0.04 2.79 2.66 1lfpA1 ASN 223 HD21 0.17 -0.14 -0.00 -0.04 7.03 7.02 1lfpA1 ASN 223 HD22 0.20 -0.01 -0.03 -0.04 7.74 7.86 1lfpA1 ALA 224 H -0.15 0.59 -0.30 -0.55 8.40 7.99 1lfpA1 ALA 224 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 1lfpA1 ALA 224 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 1lfpA1 LEU 225 H -0.09 0.55 -0.16 -0.55 8.37 8.12 1lfpA1 LEU 225 HA -0.03 -0.02 0.35 -0.75 4.35 3.89 1lfpA1 LEU 225 HB2 -0.04 0.13 0.06 -0.04 1.64 1.75 1lfpA1 LEU 225 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.43 1lfpA1 LEU 225 HG -0.25 0.17 -0.06 -0.04 1.64 1.45 1lfpA1 LEU 225 HD13 -0.39 -0.03 -0.18 -0.04 0.93 0.30 1lfpA1 LEU 225 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 1lfpA1 GLU 226 H 0.04 0.43 -0.33 -0.55 8.60 8.20 1lfpA1 GLU 226 HA 0.04 0.04 0.30 -0.75 4.29 3.92 1lfpA1 GLU 226 HB2 0.11 0.01 0.06 -0.04 2.09 2.23 1lfpA1 GLU 226 HB3 0.03 0.14 0.07 -0.04 1.99 2.20 1lfpA1 GLU 226 HG2 -0.04 -0.08 -0.04 -0.04 2.34 2.14 1lfpA1 GLU 226 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1lfpA1 GLU 227 H 0.01 0.34 -0.49 -0.55 8.60 7.91 1lfpA1 GLU 227 HA 0.00 0.05 0.42 -0.75 4.29 4.00 1lfpA1 GLU 227 HB2 0.01 0.16 0.10 -0.04 2.09 2.32 1lfpA1 GLU 227 HB3 0.00 -0.12 0.12 -0.04 1.99 1.96 1lfpA1 GLU 227 HG2 -0.00 0.27 0.02 -0.04 2.34 2.59 1lfpA1 GLU 227 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.20 1lfpA1 LEU 228 H 0.01 0.46 -0.60 -0.55 8.37 7.70 1lfpA1 LEU 228 HA 0.01 0.03 0.74 -0.75 4.35 4.38 1lfpA1 LEU 228 HB2 0.02 0.12 0.10 -0.04 1.64 1.84 1lfpA1 LEU 228 HB3 0.02 -0.21 0.04 -0.04 1.64 1.45 1lfpA1 LEU 228 HG 0.00 0.24 0.00 -0.04 1.64 1.84 1lfpA1 LEU 228 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.75 1lfpA1 LEU 228 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.75 1lfpA1 ASP 229 H 0.03 0.12 0.17 -0.55 8.40 8.17 1lfpA1 ASP 229 HA 0.03 0.17 0.40 -0.75 4.63 4.47 1lfpA1 ASP 229 HB2 0.04 -0.10 0.13 -0.04 2.71 2.74 1lfpA1 ASP 229 HB3 0.05 0.02 -0.04 -0.04 2.70 2.70 1lfpA1 ASP 230 H 0.05 -0.03 -0.23 -0.55 8.40 7.64 1lfpA1 ASP 230 HA 0.09 0.23 0.47 -0.75 4.63 4.66 1lfpA1 ASP 230 HB2 0.07 0.01 -0.04 -0.04 2.71 2.70 1lfpA1 ASP 230 HB3 0.11 -0.08 -0.05 -0.04 2.70 2.65 1lfpA1 VAL 231 H 0.04 0.40 -0.54 -0.55 8.24 7.60 1lfpA1 VAL 231 HA 0.07 0.05 0.85 -0.75 4.13 4.35 1lfpA1 VAL 231 HB 0.04 0.25 0.09 -0.04 2.12 2.45 1lfpA1 VAL 231 HG13 0.06 -0.04 -0.35 -0.04 0.97 0.61 1lfpA1 VAL 231 HG23 0.04 -0.07 -0.09 -0.04 0.95 0.79 1lfpA1 GLN 232 H 0.06 0.60 0.43 -0.55 8.47 9.01 1lfpA1 GLN 232 HA 0.03 0.16 0.79 -0.75 4.36 4.59 1lfpA1 GLN 232 HB2 0.04 0.01 0.05 -0.04 2.15 2.22 1lfpA1 GLN 232 HB3 0.03 -0.05 -0.05 -0.04 2.02 1.92 1lfpA1 GLN 232 HG2 0.03 0.02 -0.14 -0.04 2.40 2.27 1lfpA1 GLN 232 HG3 0.03 -0.06 -0.14 -0.04 2.39 2.18 1lfpA1 GLN 232 HE21 -0.02 0.14 0.14 -0.04 6.97 7.19 1lfpA1 GLN 232 HE22 -0.01 0.05 -0.07 -0.04 7.69 7.62 1lfpA1 GLN 233 H 0.05 0.37 0.31 -0.55 8.47 8.66 1lfpA1 GLN 233 HA 0.05 0.23 0.84 -0.75 4.36 4.73 1lfpA1 GLN 233 HB2 0.05 -0.09 0.05 -0.04 2.15 2.13 1lfpA1 GLN 233 HB3 0.04 0.02 -0.08 -0.04 2.02 1.97 1lfpA1 GLN 233 HG2 0.01 0.10 -0.07 -0.04 2.40 2.39 1lfpA1 GLN 233 HG3 0.03 -0.07 -0.39 -0.04 2.39 1.93 1lfpA1 GLN 233 HE21 0.04 0.44 0.06 -0.04 6.97 7.47 1lfpA1 GLN 233 HE22 0.05 -0.08 -0.05 -0.04 7.69 7.57 1lfpA1 VAL 234 H 0.15 0.30 0.12 -0.55 8.24 8.26 1lfpA1 VAL 234 HA 0.05 0.15 0.96 -0.75 4.13 4.54 1lfpA1 VAL 234 HB 0.40 -0.00 0.05 -0.04 2.12 2.52 1lfpA1 VAL 234 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 1lfpA1 VAL 234 HG23 0.09 0.02 -0.27 -0.04 0.95 0.74 1lfpA1 ILE 235 H -0.05 0.25 0.17 -0.55 8.25 8.07 1lfpA1 ILE 235 HA 0.09 0.21 0.95 -0.75 4.18 4.67 1lfpA1 ILE 235 HB -0.15 -0.06 0.01 -0.04 1.89 1.64 1lfpA1 ILE 235 HG12 0.10 0.13 0.01 -0.04 1.49 1.69 1lfpA1 ILE 235 HG13 0.07 -0.03 -0.59 -0.04 1.21 0.61 1lfpA1 ILE 235 HG23 0.22 0.10 -0.02 -0.04 0.93 1.19 1lfpA1 ILE 235 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 1lfpA1 ALA 236 H -0.10 0.30 0.22 -0.55 8.40 8.28 1lfpA1 ALA 236 HA 0.06 0.39 0.95 -0.75 4.34 4.99 1lfpA1 ALA 236 HB3 -0.19 -0.03 -0.03 -0.04 1.41 1.12 1lfpA1 ASN 237 H -0.01 0.30 0.22 -0.55 8.53 8.49 1lfpA1 ASN 237 HA -0.22 0.33 1.10 -0.75 4.76 5.22 1lfpA1 ASN 237 HB2 -0.24 0.24 0.43 -0.04 2.88 3.26 1lfpA1 ASN 237 HB3 -0.49 0.01 0.11 -0.04 2.79 2.38 1lfpA1 ASN 237 HD21 -0.06 0.01 0.08 -0.04 7.03 7.01 1lfpA1 ASN 237 HD22 -0.26 0.14 0.08 -0.04 7.74 7.66 1lfpA1 PHE 238 H -0.41 0.05 -0.21 -0.55 8.34 7.22 1lfpA1 PHE 238 HA -0.05 0.15 0.58 -0.75 4.62 4.54 1lfpA1 PHE 238 HB2 -0.12 0.02 -0.01 -0.04 3.15 3.00 1lfpA1 PHE 238 HB3 -0.14 -0.04 0.03 -0.04 3.06 2.87 1lfpA1 PHE 238 HD2 -0.38 -0.05 -0.42 -0.04 7.28 6.39 1lfpA1 PHE 238 HE2 -0.88 -0.03 -0.11 -0.04 7.38 6.32 1lfpA1 PHE 238 HZ -0.48 -0.03 -0.12 -0.04 7.32 6.65 1lfpA1 GLU 239 H 0.19 0.55 0.16 -0.55 8.60 8.96 1lfpA1 GLU 239 HA 0.44 0.16 0.73 -0.75 4.29 4.87 1lfpA1 GLU 239 HB2 0.13 0.01 -0.39 -0.04 2.09 1.81 1lfpA1 GLU 239 HB3 0.14 -0.14 -0.16 -0.04 1.99 1.78 1lfpA1 GLU 239 HG2 0.10 -0.02 -0.11 -0.04 2.34 2.27 1lfpA1 GLU 239 HG3 0.21 -0.03 -0.21 -0.04 2.34 2.28 1lfpA1 ILE 240 H -0.08 0.22 0.03 -0.55 8.25 7.87 1lfpA1 ILE 240 HA 0.07 0.31 1.00 -0.75 4.18 4.80 1lfpA1 ILE 240 HB -0.05 0.08 -0.08 -0.04 1.89 1.80 1lfpA1 ILE 240 HG12 -0.37 0.04 -0.08 -0.04 1.49 1.04 1lfpA1 ILE 240 HG13 -0.33 -0.07 0.03 -0.04 1.21 0.81 1lfpA1 ILE 240 HG23 -0.27 0.01 -0.12 -0.04 0.93 0.50 1lfpA1 ILE 240 HD13 0.13 0.00 -0.22 -0.04 0.88 0.76 1lfpA1 PRO 241 HA 0.10 -0.01 0.39 -0.51 4.44 4.41 1lfpA1 PRO 241 HB2 0.04 0.03 0.12 -0.04 2.28 2.43 1lfpA1 PRO 241 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1lfpA1 PRO 241 HG2 0.04 0.02 0.09 -0.04 2.03 2.13 1lfpA1 PRO 241 HG3 0.06 0.01 0.01 -0.04 2.03 2.06 1lfpA1 PRO 241 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1lfpA1 PRO 241 HD3 0.06 0.25 0.21 -0.04 3.65 4.13 1lfpA1 GLU 242 H 0.12 0.10 0.20 -0.55 8.60 8.48 1lfpA1 GLU 242 HA 0.14 0.00 0.34 -0.75 4.29 4.02 1lfpA1 GLU 242 HB2 0.06 0.01 0.13 -0.04 2.09 2.25 1lfpA1 GLU 242 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 1lfpA1 GLU 242 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.30 1lfpA1 GLU 242 HG3 0.05 -0.02 -0.19 -0.04 2.34 2.14 1lfpA1 GLU 243 H 0.10 0.20 -0.01 -0.55 8.60 8.35 1lfpA1 GLU 243 HA 0.04 0.06 0.85 -0.75 4.29 4.48 1lfpA1 GLU 243 HB2 0.03 0.05 -0.14 -0.04 2.09 1.99 1lfpA1 GLU 243 HB3 0.01 0.02 -0.12 -0.04 1.99 1.86 1lfpA1 GLU 243 HG2 0.01 -0.14 0.11 -0.04 2.34 2.29 1lfpA1 GLU 243 HG3 0.02 0.18 -0.00 -0.04 2.34 2.50 1lfpA1 ILE 244 H 0.03 0.08 0.15 -0.55 8.25 7.95 1lfpA1 ILE 244 HA 0.04 0.24 0.79 -0.75 4.18 4.49 1lfpA1 ILE 244 HB 0.03 -0.00 0.01 -0.04 1.89 1.89 1lfpA1 ILE 244 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 1lfpA1 ILE 244 HG13 0.01 0.04 -0.17 -0.04 1.21 1.04 1lfpA1 ILE 244 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 1lfpA1 ILE 244 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1lfpA1 LEU 245 H 0.01 -0.09 0.02 -0.55 8.37 7.77 1lfpA1 LEU 245 HA 0.00 -0.06 0.36 -0.75 4.35 3.90 1lfpA1 LEU 245 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 1lfpA1 LEU 245 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 1lfpA1 LEU 245 HG 0.00 0.02 0.05 -0.04 1.64 1.66 1lfpA1 LEU 245 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 1lfpA1 LEU 245 HD23 0.01 -0.04 0.13 -0.04 0.89 0.95 1lfpA1 GLN 246 H -0.00 -0.02 0.23 -0.55 8.47 8.13 1lfpA1 GLN 246 HA -0.00 -0.09 0.33 -0.75 4.36 3.84 1lfpA1 GLN 246 HB2 -0.00 0.06 -0.37 -0.04 2.15 1.79 1lfpA1 GLN 246 HB3 0.00 0.13 0.11 -0.04 2.02 2.23 1lfpA1 GLN 246 HG2 -0.00 -0.05 0.09 -0.04 2.40 2.39 1lfpA1 GLN 246 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1lfpA1 GLN 246 HE21 -0.00 0.03 -0.12 -0.04 6.97 6.83 1lfpA1 GLN 246 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1lfpA1 LYS 247 H 0.00 0.02 0.02 -0.55 8.42 7.91 1lfpA1 LYS 247 HA -0.04 0.10 0.22 -0.75 4.32 3.85 1lfpA1 LYS 247 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 1lfpA1 LYS 247 HB3 -0.03 0.05 0.04 -0.04 1.79 1.80 1lfpA1 LYS 247 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.39 1lfpA1 LYS 247 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 1lfpA1 LYS 247 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1lfpA1 LYS 247 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1lfpA1 LYS 247 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1lfpA1 LYS 247 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91