============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 10 0.900 39.967 10.112 43.763 -99.200 -91.000 TYR 15 0.840 45.334 16.692 49.598 -99.200 -91.000 PHE 23 1.000 39.620 18.890 54.923 -99.200 -91.000 PHE 30 1.000 29.277 26.218 50.601 -99.200 -91.000 PHE 40 1.000 44.887 9.646 35.232 -99.200 -91.000 HIS 43 0.900 51.078 16.536 40.887 -99.200 -91.000 TYR 46 0.840 53.561 13.010 42.516 -99.200 -91.000 HIS 48 0.900 57.647 6.210 36.679 -99.200 -91.000 TRP 49 1.040 50.256 9.867 34.192 -99.200 -91.000 TRP6 49 1.020 51.849 11.322 33.231 -99.200 -91.000 TYR 63 0.840 22.041 14.945 35.097 -99.200 -91.000 HIS 70 0.900 11.924 11.403 40.611 -99.200 -91.000 TYR 74 0.840 23.484 18.253 42.397 -99.200 -91.000 TYR 76 0.840 26.864 28.000 44.912 -99.200 -91.000 TYR 81 0.840 43.150 18.827 32.494 -99.200 -91.000 PHE 87 1.000 33.725 14.218 31.663 -99.200 -91.000 TYR 107 0.840 29.433 25.865 34.816 -99.200 -91.000 TYR 124 0.840 48.395 23.696 31.925 -99.200 -91.000 TYR 133 0.840 36.792 25.263 28.774 -99.200 -91.000 PHE 149 1.000 47.621 30.265 26.991 -99.200 -91.000 HIS 160 0.900 49.966 43.576 24.821 -99.200 -91.000 HIS 173 0.900 32.123 41.154 34.214 -99.200 -91.000 TYR 195 0.840 54.650 42.022 47.074 -99.200 -91.000 HIS 221 0.900 56.921 37.366 48.889 -99.200 -91.000 PHE 227 1.000 53.395 25.738 46.424 -99.200 -91.000 PHE 234 1.000 41.350 32.333 43.515 -99.200 -91.000 TRP 241 1.040 35.917 32.221 51.850 -99.200 -91.000 TRP6 241 1.020 34.958 32.257 54.014 -99.200 -91.000 HIS 243 0.900 25.849 30.471 49.976 -99.200 -91.000 HIS 245 0.900 31.382 37.813 53.155 -99.200 -91.000 HIS 261 0.900 50.489 34.422 53.319 -99.200 -91.000 HIS 262 0.900 46.766 32.582 56.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lhrB1 GLU 4 HA -0.07 -0.05 0.22 -0.75 4.29 3.63 1lhrB1 GLU 4 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.11 1lhrB1 GLU 4 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.87 1lhrB1 GLU 4 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 1lhrB1 GLU 4 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1lhrB1 CYS 5 H -0.15 0.21 0.13 -0.55 8.50 8.15 1lhrB1 CYS 5 HA 0.01 0.18 1.06 -0.75 4.58 5.08 1lhrB1 CYS 5 HB2 -0.44 0.04 0.06 -0.04 2.97 2.60 1lhrB1 CYS 5 HB3 -0.02 -0.06 -0.07 -0.04 2.97 2.78 1lhrB1 ARG 6 H 0.09 0.19 0.19 -0.55 8.46 8.38 1lhrB1 ARG 6 HA 0.11 0.33 1.11 -0.75 4.34 5.14 1lhrB1 ARG 6 HB2 -0.01 0.01 0.00 -0.04 1.90 1.86 1lhrB1 ARG 6 HB3 -0.00 -0.04 0.19 -0.04 1.80 1.91 1lhrB1 ARG 6 HG2 0.25 -0.04 -0.21 -0.04 1.67 1.63 1lhrB1 ARG 6 HG3 0.09 0.02 -0.02 -0.04 1.67 1.72 1lhrB1 ARG 6 HD2 -0.51 0.24 0.04 -0.04 3.22 2.95 1lhrB1 ARG 6 HD3 -0.14 -0.06 -0.05 -0.04 3.22 2.93 1lhrB1 VAL 7 H 0.18 0.83 0.42 -0.55 8.24 9.12 1lhrB1 VAL 7 HA 0.24 0.20 0.97 -0.75 4.13 4.79 1lhrB1 VAL 7 HB 0.04 -0.06 -0.04 -0.04 2.12 2.02 1lhrB1 VAL 7 HG13 0.02 -0.02 -0.34 -0.04 0.97 0.58 1lhrB1 VAL 7 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.65 1lhrB1 LEU 8 H 0.05 0.81 0.35 -0.55 8.37 9.03 1lhrB1 LEU 8 HA -0.09 0.21 0.98 -0.75 4.35 4.69 1lhrB1 LEU 8 HB2 -1.62 0.04 0.02 -0.04 1.64 0.05 1lhrB1 LEU 8 HB3 -0.44 0.03 0.27 -0.04 1.64 1.47 1lhrB1 LEU 8 HG -0.22 -0.10 -0.22 -0.04 1.64 1.05 1lhrB1 LEU 8 HD13 -0.18 0.04 -0.07 -0.04 0.93 0.68 1lhrB1 LEU 8 HD23 -0.45 0.00 -0.08 -0.04 0.89 0.32 1lhrB1 SER 9 H 0.01 0.69 0.26 -0.55 8.46 8.87 1lhrB1 SER 9 HA 0.03 0.29 1.10 -0.75 4.49 5.15 1lhrB1 SER 9 HB2 0.03 0.03 -0.13 -0.04 3.95 3.83 1lhrB1 SER 9 HB3 0.04 -0.02 0.08 -0.04 3.93 3.98 1lhrB1 ILE 10 H 0.05 0.58 0.27 -0.55 8.25 8.60 1lhrB1 ILE 10 HA 0.08 0.27 0.98 -0.75 4.18 4.76 1lhrB1 ILE 10 HB 0.07 -0.00 0.22 -0.04 1.89 2.13 1lhrB1 ILE 10 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.32 1lhrB1 ILE 10 HG13 -0.04 0.02 -0.23 -0.04 1.21 0.92 1lhrB1 ILE 10 HG23 0.18 -0.03 -0.09 -0.04 0.93 0.95 1lhrB1 ILE 10 HD13 -0.14 0.01 -0.06 -0.04 0.88 0.65 1lhrB1 GLN 11 H 0.11 0.62 0.32 -0.55 8.47 8.97 1lhrB1 GLN 11 HA 0.13 0.16 0.73 -0.75 4.36 4.63 1lhrB1 GLN 11 HB2 0.10 0.03 -0.10 -0.04 2.15 2.14 1lhrB1 GLN 11 HB3 0.11 -0.23 0.16 -0.04 2.02 2.03 1lhrB1 GLN 11 HG2 0.12 -0.04 -0.05 -0.04 2.40 2.39 1lhrB1 GLN 11 HG3 0.10 0.07 -0.68 -0.04 2.39 1.84 1lhrB1 GLN 11 HE21 0.07 0.05 -0.26 -0.04 6.97 6.79 1lhrB1 GLN 11 HE22 0.07 0.09 -0.29 -0.04 7.69 7.52 1lhrB1 SER 12 H 0.12 0.09 0.20 -0.55 8.46 8.33 1lhrB1 SER 12 HA 0.11 0.00 0.53 -0.75 4.49 4.38 1lhrB1 SER 12 HB2 0.14 0.08 -0.01 -0.04 3.95 4.13 1lhrB1 SER 12 HB3 0.14 0.04 0.06 -0.04 3.93 4.13 1lhrB1 HIS 13 H 0.17 0.37 0.18 -0.55 8.41 8.58 1lhrB1 HIS 13 HA 0.04 0.08 0.91 -0.75 4.63 4.91 1lhrB1 HIS 13 HB2 0.04 0.01 -0.00 -0.04 3.26 3.26 1lhrB1 HIS 13 HB3 0.02 0.21 0.26 -0.04 3.20 3.65 1lhrB1 HIS 13 HD2 0.03 -0.07 0.00 -0.04 6.97 6.89 1lhrB1 HIS 13 HE1 -0.01 0.00 -0.13 -0.04 7.75 7.57 1lhrB1 VAL 14 H -0.51 0.30 0.10 -0.55 8.24 7.58 1lhrB1 VAL 14 HA -0.15 0.24 0.81 -0.75 4.13 4.27 1lhrB1 VAL 14 HB -0.14 0.13 -0.31 -0.04 2.12 1.75 1lhrB1 VAL 14 HG13 -0.01 -0.07 -0.47 -0.04 0.97 0.37 1lhrB1 VAL 14 HG23 -0.15 -0.02 -0.31 -0.04 0.95 0.43 1lhrB1 VAL 15 H -0.14 0.52 0.25 -0.55 8.24 8.31 1lhrB1 VAL 15 HA -0.10 0.02 0.44 -0.75 4.13 3.74 1lhrB1 VAL 15 HB -0.07 0.06 0.29 -0.04 2.12 2.36 1lhrB1 VAL 15 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 1lhrB1 VAL 15 HG23 -0.00 0.06 0.05 -0.04 0.95 1.01 1lhrB1 ARG 16 H -0.16 0.47 0.10 -0.55 8.46 8.32 1lhrB1 ARG 16 HA -0.15 0.18 0.92 -0.75 4.34 4.53 1lhrB1 ARG 16 HB2 -0.09 0.01 0.05 -0.04 1.90 1.83 1lhrB1 ARG 16 HB3 -0.16 0.11 0.21 -0.04 1.80 1.91 1lhrB1 ARG 16 HG2 -0.07 -0.01 -0.28 -0.04 1.67 1.26 1lhrB1 ARG 16 HG3 -0.05 0.02 0.06 -0.04 1.67 1.66 1lhrB1 ARG 16 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 1lhrB1 ARG 16 HD3 -0.21 -0.06 -0.02 -0.04 3.22 2.89 1lhrB1 GLY 17 H -0.27 0.16 0.14 -0.55 8.43 7.91 1lhrB1 GLY 17 HA2 -0.11 0.06 0.35 -0.51 4.01 3.80 1lhrB1 GLY 17 HA3 -0.06 0.06 0.66 -0.51 4.01 4.16 1lhrB1 TYR 18 H 0.14 0.15 0.10 -0.55 8.29 8.13 1lhrB1 TYR 18 HA 0.04 0.16 0.86 -0.75 4.56 4.87 1lhrB1 TYR 18 HB2 0.06 -0.06 0.14 -0.04 3.06 3.16 1lhrB1 TYR 18 HB3 0.05 0.02 -0.12 -0.04 2.98 2.89 1lhrB1 TYR 18 HD2 0.05 0.08 -0.15 -0.04 7.15 7.08 1lhrB1 TYR 18 HE2 -0.02 0.05 -0.01 -0.04 6.85 6.83 1lhrB1 VAL 19 H 0.05 0.38 0.07 -0.55 8.24 8.19 1lhrB1 VAL 19 HA 0.05 0.06 0.61 -0.75 4.13 4.09 1lhrB1 VAL 19 HB 0.03 0.01 -0.36 -0.04 2.12 1.76 1lhrB1 VAL 19 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.60 1lhrB1 VAL 19 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.85 1lhrB1 GLY 20 H 0.04 0.08 0.14 -0.55 8.43 8.16 1lhrB1 GLY 20 HA2 0.08 0.03 0.37 -0.51 4.01 3.98 1lhrB1 GLY 20 HA3 0.08 0.14 0.45 -0.51 4.01 4.16 1lhrB1 ASN 21 H 0.11 0.72 0.21 -0.55 8.53 9.02 1lhrB1 ASN 21 HA 0.10 0.06 0.38 -0.75 4.76 4.54 1lhrB1 ASN 21 HB2 0.14 0.19 0.01 -0.04 2.88 3.17 1lhrB1 ASN 21 HB3 0.12 0.03 -0.05 -0.04 2.79 2.85 1lhrB1 ASN 21 HD21 0.08 0.26 0.03 -0.04 7.03 7.35 1lhrB1 ASN 21 HD22 0.08 0.01 -0.19 -0.04 7.74 7.60 1lhrB1 ARG 22 H 0.11 0.39 -0.17 -0.55 8.46 8.23 1lhrB1 ARG 22 HA 0.17 0.15 0.55 -0.75 4.34 4.46 1lhrB1 ARG 22 HB2 0.02 -0.17 0.18 -0.04 1.90 1.90 1lhrB1 ARG 22 HB3 -0.02 0.14 0.12 -0.04 1.80 2.00 1lhrB1 ARG 22 HG2 0.09 -0.12 0.09 -0.04 1.67 1.69 1lhrB1 ARG 22 HG3 -0.21 0.03 0.09 -0.04 1.67 1.54 1lhrB1 ARG 22 HD2 0.10 -0.07 0.09 -0.04 3.22 3.29 1lhrB1 ARG 22 HD3 0.08 0.04 0.05 -0.04 3.22 3.35 1lhrB1 ALA 23 H 0.14 0.13 -0.60 -0.55 8.40 7.52 1lhrB1 ALA 23 HA 0.22 0.14 0.40 -0.75 4.34 4.35 1lhrB1 ALA 23 HB3 0.12 -0.01 -0.18 -0.04 1.41 1.30 1lhrB1 ALA 24 H 0.11 0.09 -0.48 -0.55 8.40 7.58 1lhrB1 ALA 24 HA 0.04 0.22 0.70 -0.75 4.34 4.55 1lhrB1 ALA 24 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.29 1lhrB1 THR 25 H 0.12 0.50 -0.05 -0.55 8.28 8.30 1lhrB1 THR 25 HA 0.05 0.07 0.31 -0.75 4.39 4.07 1lhrB1 THR 25 HB 0.15 -0.03 0.12 -0.04 4.32 4.52 1lhrB1 THR 25 HG23 0.09 0.00 -0.11 -0.04 1.22 1.16 1lhrB1 PHE 26 H 0.27 0.16 -0.12 -0.55 8.34 8.10 1lhrB1 PHE 26 HA 0.04 0.05 0.33 -0.75 4.62 4.28 1lhrB1 PHE 26 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 1lhrB1 PHE 26 HB3 0.04 0.06 -0.02 -0.04 3.06 3.09 1lhrB1 PHE 26 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 1lhrB1 PHE 26 HE2 0.00 0.04 -0.08 -0.04 7.38 7.30 1lhrB1 PHE 26 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1lhrB1 PRO 27 HA -0.20 0.06 0.35 -0.51 4.44 4.13 1lhrB1 PRO 27 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 1lhrB1 PRO 27 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.95 1lhrB1 PRO 27 HG2 0.06 0.28 0.06 -0.04 2.03 2.38 1lhrB1 PRO 27 HG3 0.11 -0.05 -0.05 -0.04 2.03 1.99 1lhrB1 PRO 27 HD2 0.09 0.06 -0.81 -0.04 3.68 2.98 1lhrB1 PRO 27 HD3 0.26 -0.01 -0.18 -0.04 3.65 3.67 1lhrB1 LEU 28 H -0.09 0.42 -0.20 -0.55 8.37 7.96 1lhrB1 LEU 28 HA -0.19 0.07 0.38 -0.75 4.35 3.85 1lhrB1 LEU 28 HB2 -0.08 0.09 0.04 -0.04 1.64 1.65 1lhrB1 LEU 28 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.34 1lhrB1 LEU 28 HG -0.20 -0.00 -0.02 -0.04 1.64 1.37 1lhrB1 LEU 28 HD13 -0.17 -0.03 -0.12 -0.04 0.93 0.56 1lhrB1 LEU 28 HD23 -0.73 0.04 -0.04 -0.04 0.89 0.12 1lhrB1 GLN 29 H -0.08 0.45 -0.26 -0.55 8.47 8.02 1lhrB1 GLN 29 HA -0.01 0.27 0.54 -0.75 4.36 4.41 1lhrB1 GLN 29 HB2 -0.09 0.02 0.14 -0.04 2.15 2.18 1lhrB1 GLN 29 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 1lhrB1 GLN 29 HG2 0.03 0.00 0.05 -0.04 2.40 2.44 1lhrB1 GLN 29 HG3 0.02 0.32 0.04 -0.04 2.39 2.73 1lhrB1 GLN 29 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.94 1lhrB1 GLN 29 HE22 0.05 0.02 0.04 -0.04 7.69 7.76 1lhrB1 VAL 30 H -0.35 0.54 -0.03 -0.55 8.24 7.85 1lhrB1 VAL 30 HA -0.16 0.02 0.43 -0.75 4.13 3.66 1lhrB1 VAL 30 HB -0.20 -0.05 0.07 -0.04 2.12 1.90 1lhrB1 VAL 30 HG13 -0.85 0.01 0.03 -0.04 0.97 0.12 1lhrB1 VAL 30 HG23 -0.29 0.04 -0.06 -0.04 0.95 0.60 1lhrB1 LEU 31 H -0.11 0.23 -0.57 -0.55 8.37 7.37 1lhrB1 LEU 31 HA -0.10 0.12 0.62 -0.75 4.35 4.24 1lhrB1 LEU 31 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.62 1lhrB1 LEU 31 HB3 -0.09 -0.05 0.11 -0.04 1.64 1.57 1lhrB1 LEU 31 HG -0.16 0.00 -0.10 -0.04 1.64 1.34 1lhrB1 LEU 31 HD13 -0.42 -0.04 -0.09 -0.04 0.93 0.33 1lhrB1 LEU 31 HD23 -0.28 0.06 0.05 -0.04 0.89 0.67 1lhrB1 GLY 32 H -0.05 0.37 -0.47 -0.55 8.43 7.74 1lhrB1 GLY 32 HA2 -0.10 -0.03 0.27 -0.51 4.01 3.64 1lhrB1 GLY 32 HA3 -0.19 0.13 0.70 -0.51 4.01 4.14 1lhrB1 PHE 33 H 0.24 0.57 0.04 -0.55 8.34 8.63 1lhrB1 PHE 33 HA -0.11 0.19 0.85 -0.75 4.62 4.80 1lhrB1 PHE 33 HB2 -0.15 -0.06 -0.07 -0.04 3.15 2.83 1lhrB1 PHE 33 HB3 -0.13 -0.03 -0.11 -0.04 3.06 2.75 1lhrB1 PHE 33 HD2 -0.26 0.01 -0.17 -0.04 7.28 6.81 1lhrB1 PHE 33 HE2 -0.54 0.03 -0.07 -0.04 7.38 6.75 1lhrB1 PHE 33 HZ -0.22 0.09 0.02 -0.04 7.32 7.17 1lhrB1 GLU 34 H 0.05 0.72 0.37 -0.55 8.60 9.20 1lhrB1 GLU 34 HA 0.03 0.06 0.65 -0.75 4.29 4.29 1lhrB1 GLU 34 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1lhrB1 GLU 34 HB3 0.04 -0.05 0.19 -0.04 1.99 2.12 1lhrB1 GLU 34 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 1lhrB1 GLU 34 HG3 0.04 -0.03 -0.18 -0.04 2.34 2.14 1lhrB1 VAL 35 H 0.06 0.20 0.12 -0.55 8.24 8.07 1lhrB1 VAL 35 HA 0.09 0.25 1.07 -0.75 4.13 4.78 1lhrB1 VAL 35 HB 0.05 -0.04 0.06 -0.04 2.12 2.15 1lhrB1 VAL 35 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.67 1lhrB1 VAL 35 HG23 0.03 0.06 -0.25 -0.04 0.95 0.75 1lhrB1 ASP 36 H 0.14 0.90 0.41 -0.55 8.40 9.30 1lhrB1 ASP 36 HA 0.09 0.09 0.77 -0.75 4.63 4.83 1lhrB1 ASP 36 HB2 0.26 0.03 0.22 -0.04 2.71 3.18 1lhrB1 ASP 36 HB3 0.16 -0.04 -0.00 -0.04 2.70 2.78 1lhrB1 ALA 37 H 0.05 0.20 0.12 -0.55 8.40 8.22 1lhrB1 ALA 37 HA 0.04 0.32 1.28 -0.75 4.34 5.23 1lhrB1 ALA 37 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 1lhrB1 VAL 38 H 0.04 0.65 0.30 -0.55 8.24 8.67 1lhrB1 VAL 38 HA 0.04 0.12 0.71 -0.75 4.13 4.25 1lhrB1 VAL 38 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 1lhrB1 VAL 38 HG13 0.10 -0.02 -0.21 -0.04 0.97 0.79 1lhrB1 VAL 38 HG23 0.02 0.02 -0.14 -0.04 0.95 0.82 1lhrB1 ASN 39 H 0.04 0.21 0.09 -0.55 8.53 8.32 1lhrB1 ASN 39 HA 0.08 0.34 0.92 -0.75 4.76 5.35 1lhrB1 ASN 39 HB2 0.00 -0.01 0.14 -0.04 2.88 2.97 1lhrB1 ASN 39 HB3 0.07 0.10 0.09 -0.04 2.79 3.01 1lhrB1 ASN 39 HD21 -0.24 0.04 -0.03 -0.04 7.03 6.76 1lhrB1 ASN 39 HD22 -0.14 -0.01 0.01 -0.04 7.74 7.55 1lhrB1 SER 40 H 0.10 0.46 0.02 -0.55 8.46 8.49 1lhrB1 SER 40 HA 0.07 0.08 0.33 -0.75 4.49 4.22 1lhrB1 SER 40 HB2 -0.51 -0.06 0.02 -0.04 3.95 3.36 1lhrB1 SER 40 HB3 0.08 0.07 -0.07 -0.04 3.93 3.97 1lhrB1 VAL 41 H 0.06 0.19 -0.16 -0.55 8.24 7.78 1lhrB1 VAL 41 HA -0.06 0.11 0.51 -0.75 4.13 3.94 1lhrB1 VAL 41 HB -0.07 0.24 0.20 -0.04 2.12 2.44 1lhrB1 VAL 41 HG13 0.06 -0.06 -0.15 -0.04 0.97 0.79 1lhrB1 VAL 41 HG23 0.31 -0.04 -0.17 -0.04 0.95 1.02 1lhrB1 GLN 42 H -0.30 0.66 0.21 -0.55 8.47 8.49 1lhrB1 GLN 42 HA 0.09 0.26 0.80 -0.75 4.36 4.76 1lhrB1 GLN 42 HB2 0.06 0.06 -0.06 -0.04 2.15 2.18 1lhrB1 GLN 42 HB3 -0.06 -0.07 0.12 -0.04 2.02 1.97 1lhrB1 GLN 42 HG2 0.00 -0.04 -0.21 -0.04 2.40 2.11 1lhrB1 GLN 42 HG3 0.22 0.04 -0.09 -0.04 2.39 2.52 1lhrB1 GLN 42 HE21 0.05 0.02 -0.04 -0.04 6.97 6.96 1lhrB1 GLN 42 HE22 0.22 0.02 -0.08 -0.04 7.69 7.81 1lhrB1 PHE 43 H 0.13 0.53 0.30 -0.55 8.34 8.75 1lhrB1 PHE 43 HA 0.03 0.27 1.11 -0.75 4.62 5.28 1lhrB1 PHE 43 HB2 -0.07 -0.00 0.02 -0.04 3.15 3.06 1lhrB1 PHE 43 HB3 0.01 -0.07 0.15 -0.04 3.06 3.11 1lhrB1 PHE 43 HD2 0.11 -0.04 -0.33 -0.04 7.28 6.97 1lhrB1 PHE 43 HE2 0.12 -0.00 -0.17 -0.04 7.38 7.29 1lhrB1 PHE 43 HZ 0.06 -0.00 -0.19 -0.04 7.32 7.14 1lhrB1 SER 44 H 0.22 0.28 0.38 -0.55 8.46 8.80 1lhrB1 SER 44 HA -0.02 0.07 0.68 -0.75 4.49 4.47 1lhrB1 SER 44 HB2 -0.04 0.03 0.11 -0.04 3.95 4.01 1lhrB1 SER 44 HB3 0.03 0.07 0.18 -0.04 3.93 4.17 1lhrB1 ASN 45 H 0.01 0.23 0.15 -0.55 8.53 8.37 1lhrB1 ASN 45 HA -0.23 0.29 0.55 -0.75 4.76 4.62 1lhrB1 ASN 45 HB2 -1.24 -0.06 0.10 -0.04 2.88 1.64 1lhrB1 ASN 45 HB3 -0.57 0.12 -0.08 -0.04 2.79 2.23 1lhrB1 ASN 45 HD21 0.04 0.48 0.17 -0.04 7.03 7.68 1lhrB1 ASN 45 HD22 -0.27 0.30 -0.30 -0.04 7.74 7.42 1lhrB1 HIS 46 H -0.21 0.15 0.09 -0.55 8.41 7.89 1lhrB1 HIS 46 HA -0.25 0.13 0.50 -0.75 4.63 4.25 1lhrB1 HIS 46 HB2 -0.16 -0.06 0.09 -0.04 3.26 3.09 1lhrB1 HIS 46 HB3 -0.07 0.03 -0.01 -0.04 3.20 3.11 1lhrB1 HIS 46 HD2 0.14 0.02 -0.03 -0.04 6.97 7.05 1lhrB1 HIS 46 HE1 -0.13 0.10 -0.10 -0.04 7.75 7.59 1lhrB1 THR 47 H -0.31 0.09 0.09 -0.55 8.28 7.60 1lhrB1 THR 47 HA -0.61 0.20 0.30 -0.75 4.39 3.52 1lhrB1 THR 47 HB -0.85 0.11 0.09 -0.04 4.32 3.63 1lhrB1 THR 47 HG23 -1.21 -0.01 0.01 -0.04 1.22 -0.04 1lhrB1 GLY 48 H 0.84 -0.09 -0.58 -0.55 8.43 8.05 1lhrB1 GLY 48 HA2 0.06 0.12 0.45 -0.51 4.01 4.12 1lhrB1 GLY 48 HA3 0.27 -0.06 0.20 -0.51 4.01 3.91 1lhrB1 TYR 49 H 0.36 0.23 -0.23 -0.55 8.29 8.10 1lhrB1 TYR 49 HA 0.00 0.02 0.48 -0.75 4.56 4.31 1lhrB1 TYR 49 HB2 0.05 0.28 0.03 -0.04 3.06 3.38 1lhrB1 TYR 49 HB3 0.03 -0.14 0.12 -0.04 2.98 2.95 1lhrB1 TYR 49 HD2 -0.35 0.05 -0.00 -0.04 7.15 6.81 1lhrB1 TYR 49 HE2 -0.65 -0.05 -0.03 -0.04 6.85 6.09 1lhrB1 SER 50 H 0.14 0.05 0.15 -0.55 8.46 8.26 1lhrB1 SER 50 HA -0.00 0.16 0.43 -0.75 4.49 4.32 1lhrB1 SER 50 HB2 -0.22 0.02 0.08 -0.04 3.95 3.79 1lhrB1 SER 50 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 1lhrB1 HIS 51 H 0.19 0.03 -0.11 -0.55 8.41 7.98 1lhrB1 HIS 51 HA -0.21 0.26 0.86 -0.75 4.63 4.79 1lhrB1 HIS 51 HB2 0.00 -0.05 -0.03 -0.04 3.26 3.14 1lhrB1 HIS 51 HB3 -0.07 -0.02 0.00 -0.04 3.20 3.06 1lhrB1 HIS 51 HD2 -0.16 0.01 0.03 -0.04 6.97 6.80 1lhrB1 HIS 51 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 1lhrB1 TRP 52 H -0.16 0.31 0.10 -0.55 7.97 7.67 1lhrB1 TRP 52 HA -0.01 -0.03 0.42 -0.75 4.62 4.24 1lhrB1 TRP 52 HB2 -0.06 -0.04 0.01 -0.04 3.23 3.10 1lhrB1 TRP 52 HB3 -0.06 0.26 -0.32 -0.04 3.23 3.08 1lhrB1 TRP 52 HD1 0.11 -0.06 -0.49 -0.04 7.22 6.75 1lhrB1 TRP 52 HE1 -0.03 -0.02 -0.08 -0.04 10.20 10.03 1lhrB1 TRP 52 HE3 -0.03 0.14 -0.43 -0.04 7.59 7.23 1lhrB1 TRP 52 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.29 1lhrB1 TRP 52 HZ3 -0.05 0.19 -0.05 -0.04 7.13 7.18 1lhrB1 TRP 52 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.08 1lhrB1 LYS 53 H 0.29 0.12 0.28 -0.55 8.42 8.55 1lhrB1 LYS 53 HA 0.28 0.21 0.82 -0.75 4.32 4.88 1lhrB1 LYS 53 HB2 0.07 -0.04 0.06 -0.04 1.87 1.91 1lhrB1 LYS 53 HB3 0.06 0.06 0.09 -0.04 1.79 1.95 1lhrB1 LYS 53 HG2 -0.01 0.11 0.06 -0.04 1.46 1.58 1lhrB1 LYS 53 HG3 -0.00 -0.13 -0.45 -0.04 1.46 0.85 1lhrB1 LYS 53 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1lhrB1 LYS 53 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1lhrB1 LYS 53 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1lhrB1 LYS 53 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1lhrB1 GLY 54 H 0.12 0.33 0.26 -0.55 8.43 8.60 1lhrB1 GLY 54 HA2 -0.12 0.06 0.44 -0.51 4.01 3.88 1lhrB1 GLY 54 HA3 -0.49 0.11 0.78 -0.51 4.01 3.90 1lhrB1 GLN 55 H -0.40 0.53 0.36 -0.55 8.47 8.42 1lhrB1 GLN 55 HA -0.15 0.21 1.04 -0.75 4.36 4.70 1lhrB1 GLN 55 HB2 -0.12 -0.01 0.05 -0.04 2.15 2.03 1lhrB1 GLN 55 HB3 -0.08 0.04 0.14 -0.04 2.02 2.08 1lhrB1 GLN 55 HG2 -0.05 0.03 -0.01 -0.04 2.40 2.33 1lhrB1 GLN 55 HG3 -0.06 0.06 -0.10 -0.04 2.39 2.25 1lhrB1 GLN 55 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.84 1lhrB1 GLN 55 HE22 -0.04 0.05 -0.15 -0.04 7.69 7.52 1lhrB1 VAL 56 H -0.07 0.23 0.23 -0.55 8.24 8.08 1lhrB1 VAL 56 HA -0.09 0.14 1.07 -0.75 4.13 4.50 1lhrB1 VAL 56 HB -0.02 0.05 0.12 -0.04 2.12 2.22 1lhrB1 VAL 56 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.85 1lhrB1 VAL 56 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1lhrB1 LEU 57 H -0.09 0.53 0.35 -0.55 8.37 8.61 1lhrB1 LEU 57 HA 0.02 0.11 0.86 -0.75 4.35 4.59 1lhrB1 LEU 57 HB2 -0.01 0.30 0.13 -0.04 1.64 2.02 1lhrB1 LEU 57 HB3 0.17 -0.05 -0.06 -0.04 1.64 1.66 1lhrB1 LEU 57 HG 0.07 -0.09 0.00 -0.04 1.64 1.57 1lhrB1 LEU 57 HD13 0.01 0.04 -0.19 -0.04 0.93 0.75 1lhrB1 LEU 57 HD23 0.14 0.02 -0.16 -0.04 0.89 0.85 1lhrB1 ASN 58 H 0.07 0.11 0.20 -0.55 8.53 8.37 1lhrB1 ASN 58 HA 0.11 0.21 0.87 -0.75 4.76 5.19 1lhrB1 ASN 58 HB2 0.07 -0.05 0.17 -0.04 2.88 3.03 1lhrB1 ASN 58 HB3 0.05 0.13 0.07 -0.04 2.79 3.00 1lhrB1 ASN 58 HD21 0.03 0.08 0.04 -0.04 7.03 7.14 1lhrB1 ASN 58 HD22 0.03 0.09 0.04 -0.04 7.74 7.86 1lhrB1 SER 59 H 0.17 0.16 0.12 -0.55 8.46 8.36 1lhrB1 SER 59 HA 0.05 0.12 0.35 -0.75 4.49 4.26 1lhrB1 SER 59 HB2 -0.05 0.15 -0.04 -0.04 3.95 3.97 1lhrB1 SER 59 HB3 0.06 -0.08 -0.25 -0.04 3.93 3.61 1lhrB1 ASP 60 H 0.05 0.03 -0.31 -0.55 8.40 7.63 1lhrB1 ASP 60 HA 0.01 0.16 0.45 -0.75 4.63 4.49 1lhrB1 ASP 60 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 1lhrB1 ASP 60 HB3 0.02 0.09 -0.02 -0.04 2.70 2.76 1lhrB1 GLU 61 H 0.07 0.11 -0.11 -0.55 8.60 8.12 1lhrB1 GLU 61 HA 0.04 0.10 0.45 -0.75 4.29 4.13 1lhrB1 GLU 61 HB2 0.09 0.04 0.12 -0.04 2.09 2.29 1lhrB1 GLU 61 HB3 0.05 0.08 0.07 -0.04 1.99 2.14 1lhrB1 GLU 61 HG2 0.03 0.08 0.05 -0.04 2.34 2.46 1lhrB1 GLU 61 HG3 0.05 -0.15 0.12 -0.04 2.34 2.32 1lhrB1 LEU 62 H 0.09 0.29 -0.32 -0.55 8.37 7.89 1lhrB1 LEU 62 HA 0.06 0.06 0.36 -0.75 4.35 4.07 1lhrB1 LEU 62 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.56 1lhrB1 LEU 62 HB3 -0.17 0.11 0.12 -0.04 1.64 1.66 1lhrB1 LEU 62 HG -0.22 0.05 -0.34 -0.04 1.64 1.09 1lhrB1 LEU 62 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1lhrB1 LEU 62 HD23 -0.99 -0.01 -0.09 -0.04 0.89 -0.25 1lhrB1 GLN 63 H -0.02 0.46 -0.13 -0.55 8.47 8.24 1lhrB1 GLN 63 HA 0.03 0.04 0.35 -0.75 4.36 4.03 1lhrB1 GLN 63 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 1lhrB1 GLN 63 HB3 0.01 0.10 0.13 -0.04 2.02 2.21 1lhrB1 GLN 63 HG2 0.05 -0.03 -0.09 -0.04 2.40 2.30 1lhrB1 GLN 63 HG3 0.04 0.02 0.04 -0.04 2.39 2.44 1lhrB1 GLN 63 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1lhrB1 GLN 63 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1lhrB1 GLU 64 H 0.03 0.39 -0.32 -0.55 8.60 8.15 1lhrB1 GLU 64 HA 0.02 0.02 0.40 -0.75 4.29 3.97 1lhrB1 GLU 64 HB2 0.03 0.15 0.20 -0.04 2.09 2.43 1lhrB1 GLU 64 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 1lhrB1 GLU 64 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1lhrB1 GLU 64 HG3 0.02 0.09 0.04 -0.04 2.34 2.45 1lhrB1 LEU 65 H 0.04 0.47 -0.11 -0.55 8.37 8.23 1lhrB1 LEU 65 HA 0.02 0.02 0.39 -0.75 4.35 4.02 1lhrB1 LEU 65 HB2 0.05 0.12 0.14 -0.04 1.64 1.92 1lhrB1 LEU 65 HB3 0.05 -0.02 0.00 -0.04 1.64 1.63 1lhrB1 LEU 65 HG 0.04 0.08 0.09 -0.04 1.64 1.80 1lhrB1 LEU 65 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1lhrB1 LEU 65 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1lhrB1 TYR 66 H 0.13 0.42 -0.28 -0.55 8.29 8.01 1lhrB1 TYR 66 HA -0.01 0.05 0.46 -0.75 4.56 4.30 1lhrB1 TYR 66 HB2 -0.06 -0.01 0.04 -0.04 3.06 2.99 1lhrB1 TYR 66 HB3 -0.05 0.10 0.13 -0.04 2.98 3.12 1lhrB1 TYR 66 HD2 -0.04 -0.00 -0.05 -0.04 7.15 7.02 1lhrB1 TYR 66 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.80 1lhrB1 ASP 67 H 0.03 0.65 -0.02 -0.55 8.40 8.52 1lhrB1 ASP 67 HA -0.18 0.00 0.41 -0.75 4.63 4.11 1lhrB1 ASP 67 HB2 -0.02 0.15 0.19 -0.04 2.71 3.00 1lhrB1 ASP 67 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.56 1lhrB1 GLY 68 H -0.05 0.43 -0.38 -0.55 8.43 7.89 1lhrB1 GLY 68 HA2 -0.07 0.01 0.41 -0.51 4.01 3.85 1lhrB1 GLY 68 HA3 -0.04 0.06 0.25 -0.51 4.01 3.77 1lhrB1 LEU 69 H -0.10 0.35 -0.23 -0.55 8.37 7.83 1lhrB1 LEU 69 HA -0.05 0.06 0.39 -0.75 4.35 3.99 1lhrB1 LEU 69 HB2 -0.14 0.13 0.12 -0.04 1.64 1.70 1lhrB1 LEU 69 HB3 0.02 0.01 -0.19 -0.04 1.64 1.44 1lhrB1 LEU 69 HG 0.03 0.16 0.07 -0.04 1.64 1.85 1lhrB1 LEU 69 HD13 0.19 -0.02 -0.06 -0.04 0.93 1.00 1lhrB1 LEU 69 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1lhrB1 LYS 70 H -0.34 0.61 -0.09 -0.55 8.42 8.05 1lhrB1 LYS 70 HA -0.21 -0.03 0.38 -0.75 4.32 3.71 1lhrB1 LYS 70 HB2 -0.61 0.06 0.08 -0.04 1.87 1.36 1lhrB1 LYS 70 HB3 -0.25 0.05 0.13 -0.04 1.79 1.68 1lhrB1 LYS 70 HG2 -0.13 0.00 -0.09 -0.04 1.46 1.19 1lhrB1 LYS 70 HG3 -0.15 0.00 0.03 -0.04 1.46 1.30 1lhrB1 LYS 70 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.47 1lhrB1 LYS 70 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.49 1lhrB1 LYS 70 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1lhrB1 LYS 70 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1lhrB1 LEU 71 H -0.18 0.81 -0.03 -0.55 8.37 8.43 1lhrB1 LEU 71 HA -0.24 0.00 0.39 -0.75 4.35 3.75 1lhrB1 LEU 71 HB2 -0.11 0.08 0.11 -0.04 1.64 1.67 1lhrB1 LEU 71 HB3 -0.11 -0.05 0.02 -0.04 1.64 1.45 1lhrB1 LEU 71 HG -0.10 0.13 0.09 -0.04 1.64 1.72 1lhrB1 LEU 71 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.73 1lhrB1 LEU 71 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.77 1lhrB1 ASN 72 H -0.17 0.30 -0.57 -0.55 8.53 7.55 1lhrB1 ASN 72 HA -0.12 0.11 0.68 -0.75 4.76 4.67 1lhrB1 ASN 72 HB2 -0.07 0.09 0.09 -0.04 2.88 2.95 1lhrB1 ASN 72 HB3 -0.03 -0.05 0.12 -0.04 2.79 2.79 1lhrB1 ASN 72 HD21 -0.04 -0.13 -0.00 -0.04 7.03 6.82 1lhrB1 ASN 72 HD22 -0.05 0.12 0.02 -0.04 7.74 7.80 1lhrB1 HIS 73 H -0.38 0.50 -0.42 -0.55 8.41 7.56 1lhrB1 HIS 73 HA -0.04 0.02 0.34 -0.75 4.63 4.19 1lhrB1 HIS 73 HB2 -0.03 0.17 0.03 -0.04 3.26 3.39 1lhrB1 HIS 73 HB3 -0.03 -0.06 0.19 -0.04 3.20 3.26 1lhrB1 HIS 73 HD2 -0.02 -0.01 -0.16 -0.04 6.97 6.73 1lhrB1 HIS 73 HE1 -0.02 -0.07 0.00 -0.04 7.75 7.62 1lhrB1 VAL 74 H -0.05 0.50 -0.21 -0.55 8.24 7.93 1lhrB1 VAL 74 HA -0.04 0.25 0.94 -0.75 4.13 4.52 1lhrB1 VAL 74 HB -0.06 -0.04 0.18 -0.04 2.12 2.15 1lhrB1 VAL 74 HG13 -0.01 0.07 -0.13 -0.04 0.97 0.85 1lhrB1 VAL 74 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1lhrB1 ASN 75 H -0.02 0.15 -0.33 -0.55 8.53 7.78 1lhrB1 ASN 75 HA 0.18 0.16 0.64 -0.75 4.76 4.99 1lhrB1 ASN 75 HB2 0.16 0.00 0.06 -0.04 2.88 3.06 1lhrB1 ASN 75 HB3 -0.11 -0.08 -0.23 -0.04 2.79 2.33 1lhrB1 ASN 75 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1lhrB1 ASN 75 HD22 0.13 -0.02 -0.00 -0.04 7.74 7.80 1lhrB1 GLN 76 H -0.25 0.30 -0.63 -0.55 8.47 7.34 1lhrB1 GLN 76 HA -0.00 0.18 0.80 -0.75 4.36 4.58 1lhrB1 GLN 76 HB2 -0.14 -0.02 0.03 -0.04 2.15 1.98 1lhrB1 GLN 76 HB3 -0.08 0.04 -0.09 -0.04 2.02 1.85 1lhrB1 GLN 76 HG2 -0.03 0.03 -0.06 -0.04 2.40 2.30 1lhrB1 GLN 76 HG3 -0.01 0.04 -0.19 -0.04 2.39 2.19 1lhrB1 GLN 76 HE21 0.01 0.65 -0.12 -0.04 6.97 7.47 1lhrB1 GLN 76 HE22 -0.00 -0.17 -0.42 -0.04 7.69 7.06 1lhrB1 TYR 77 H 0.14 0.28 0.08 -0.55 8.29 8.23 1lhrB1 TYR 77 HA 0.05 0.18 0.95 -0.75 4.56 4.99 1lhrB1 TYR 77 HB2 0.04 -0.01 -0.10 -0.04 3.06 2.94 1lhrB1 TYR 77 HB3 0.07 0.06 0.01 -0.04 2.98 3.08 1lhrB1 TYR 77 HD2 0.07 0.01 -0.43 -0.04 7.15 6.76 1lhrB1 TYR 77 HE2 0.06 -0.05 -0.14 -0.04 6.85 6.69 1lhrB1 ASP 78 H 0.21 0.51 0.37 -0.55 8.40 8.95 1lhrB1 ASP 78 HA 0.02 0.16 0.77 -0.75 4.63 4.84 1lhrB1 ASP 78 HB2 0.31 0.00 0.15 -0.04 2.71 3.13 1lhrB1 ASP 78 HB3 0.10 0.05 0.11 -0.04 2.70 2.92 1lhrB1 TYR 79 H 0.31 0.32 0.34 -0.55 8.29 8.71 1lhrB1 TYR 79 HA 0.08 0.36 0.99 -0.75 4.56 5.24 1lhrB1 TYR 79 HB2 0.05 -0.12 -0.01 -0.04 3.06 2.93 1lhrB1 TYR 79 HB3 0.03 0.00 -0.01 -0.04 2.98 2.96 1lhrB1 TYR 79 HD2 0.05 -0.09 -0.18 -0.04 7.15 6.89 1lhrB1 TYR 79 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1lhrB1 VAL 80 H 0.19 0.61 0.41 -0.55 8.24 8.90 1lhrB1 VAL 80 HA -0.01 0.20 1.00 -0.75 4.13 4.57 1lhrB1 VAL 80 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 1lhrB1 VAL 80 HG13 -0.18 -0.02 -0.05 -0.04 0.97 0.68 1lhrB1 VAL 80 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.63 1lhrB1 LEU 81 H 0.06 0.67 0.36 -0.55 8.37 8.91 1lhrB1 LEU 81 HA 0.19 0.43 1.04 -0.75 4.35 5.26 1lhrB1 LEU 81 HB2 0.06 0.07 -0.15 -0.04 1.64 1.58 1lhrB1 LEU 81 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 1lhrB1 LEU 81 HG 0.07 -0.11 -0.38 -0.04 1.64 1.17 1lhrB1 LEU 81 HD13 0.05 0.05 -0.12 -0.04 0.93 0.86 1lhrB1 LEU 81 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1lhrB1 THR 82 H 0.21 0.52 0.33 -0.55 8.28 8.79 1lhrB1 THR 82 HA 0.14 0.23 1.04 -0.75 4.39 5.04 1lhrB1 THR 82 HB 0.18 -0.01 0.12 -0.04 4.32 4.57 1lhrB1 THR 82 HG23 0.12 -0.00 -0.13 -0.04 1.22 1.17 1lhrB1 GLY 83 H 0.15 0.24 0.12 -0.55 8.43 8.40 1lhrB1 GLY 83 HA2 0.13 0.28 0.90 -0.51 4.01 4.81 1lhrB1 GLY 83 HA3 0.14 -0.16 0.43 -0.51 4.01 3.91 1lhrB1 TYR 84 H 0.24 -0.02 0.19 -0.55 8.29 8.15 1lhrB1 TYR 84 HA 0.11 0.11 0.47 -0.75 4.56 4.50 1lhrB1 TYR 84 HB2 0.04 -0.04 0.14 -0.04 3.06 3.16 1lhrB1 TYR 84 HB3 0.02 -0.11 0.15 -0.04 2.98 3.00 1lhrB1 TYR 84 HD2 0.04 -0.06 -0.14 -0.04 7.15 6.95 1lhrB1 TYR 84 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.69 1lhrB1 THR 85 H -0.42 0.35 0.23 -0.55 8.28 7.90 1lhrB1 THR 85 HA -0.20 0.05 0.71 -0.75 4.39 4.20 1lhrB1 THR 85 HB -0.02 0.04 0.05 -0.04 4.32 4.34 1lhrB1 THR 85 HG23 0.07 -0.05 -0.05 -0.04 1.22 1.15 1lhrB1 ARG 86 H -0.24 0.11 0.14 -0.55 8.46 7.92 1lhrB1 ARG 86 HA -0.22 0.26 0.92 -0.75 4.34 4.55 1lhrB1 ARG 86 HB2 -0.05 -0.02 0.04 -0.04 1.90 1.83 1lhrB1 ARG 86 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.77 1lhrB1 ARG 86 HG2 0.02 -0.03 0.17 -0.04 1.67 1.79 1lhrB1 ARG 86 HG3 0.08 0.09 0.10 -0.04 1.67 1.90 1lhrB1 ARG 86 HD2 0.08 0.06 0.02 -0.04 3.22 3.33 1lhrB1 ARG 86 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.24 1lhrB1 ASP 87 H -0.06 0.07 0.09 -0.55 8.40 7.95 1lhrB1 ASP 87 HA 0.00 0.28 1.12 -0.75 4.63 5.29 1lhrB1 ASP 87 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 1lhrB1 ASP 87 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1lhrB1 LYS 88 H 0.01 0.25 0.14 -0.55 8.42 8.26 1lhrB1 LYS 88 HA -0.04 0.11 0.38 -0.75 4.32 4.02 1lhrB1 LYS 88 HB2 -0.03 0.11 0.08 -0.04 1.87 1.98 1lhrB1 LYS 88 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1lhrB1 LYS 88 HG2 0.00 -0.10 0.07 -0.04 1.46 1.40 1lhrB1 LYS 88 HG3 -0.01 0.03 -0.21 -0.04 1.46 1.23 1lhrB1 LYS 88 HD2 -0.01 0.13 0.01 -0.04 1.69 1.78 1lhrB1 LYS 88 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1lhrB1 LYS 88 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1lhrB1 LYS 88 HE3 -0.01 0.07 -0.00 -0.04 2.99 3.01 1lhrB1 SER 89 H 0.03 0.09 -0.12 -0.55 8.46 7.91 1lhrB1 SER 89 HA -0.01 0.17 0.42 -0.75 4.49 4.33 1lhrB1 SER 89 HB2 0.06 -0.10 0.11 -0.04 3.95 3.98 1lhrB1 SER 89 HB3 0.03 0.02 0.00 -0.04 3.93 3.94 1lhrB1 PHE 90 H 0.17 0.10 -0.22 -0.55 8.34 7.83 1lhrB1 PHE 90 HA -0.03 0.03 0.41 -0.75 4.62 4.27 1lhrB1 PHE 90 HB2 -0.02 -0.10 0.14 -0.04 3.15 3.12 1lhrB1 PHE 90 HB3 -0.04 0.12 0.11 -0.04 3.06 3.21 1lhrB1 PHE 90 HD2 -0.02 -0.07 -0.23 -0.04 7.28 6.92 1lhrB1 PHE 90 HE2 0.00 0.04 -0.17 -0.04 7.38 7.21 1lhrB1 PHE 90 HZ 0.01 0.03 -0.12 -0.04 7.32 7.20 1lhrB1 LEU 91 H 0.07 0.29 -0.16 -0.55 8.37 8.03 1lhrB1 LEU 91 HA -0.04 0.07 0.37 -0.75 4.35 3.99 1lhrB1 LEU 91 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.51 1lhrB1 LEU 91 HB3 -0.12 0.07 0.08 -0.04 1.64 1.63 1lhrB1 LEU 91 HG -0.27 0.05 -0.19 -0.04 1.64 1.19 1lhrB1 LEU 91 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 1lhrB1 LEU 91 HD23 -0.85 -0.00 -0.09 -0.04 0.89 -0.09 1lhrB1 ALA 92 H -0.07 0.58 -0.11 -0.55 8.40 8.26 1lhrB1 ALA 92 HA -0.09 0.08 0.41 -0.75 4.34 4.00 1lhrB1 ALA 92 HB3 -0.06 0.01 0.09 -0.04 1.41 1.42 1lhrB1 MET 93 H -0.13 0.45 -0.26 -0.55 8.47 7.98 1lhrB1 MET 93 HA -0.15 0.02 0.43 -0.75 4.52 4.08 1lhrB1 MET 93 HB2 -0.16 -0.04 0.14 -0.04 2.15 2.06 1lhrB1 MET 93 HB3 -0.35 0.20 0.22 -0.04 2.03 2.06 1lhrB1 MET 93 HG2 -0.25 -0.03 0.05 -0.04 2.63 2.36 1lhrB1 MET 93 HG3 -0.30 0.02 -0.19 -0.04 2.56 2.05 1lhrB1 MET 93 HE3 -0.06 0.01 -0.05 -0.04 2.10 1.96 1lhrB1 VAL 94 H -0.23 0.36 -0.27 -0.55 8.24 7.55 1lhrB1 VAL 94 HA -0.29 0.01 0.40 -0.75 4.13 3.50 1lhrB1 VAL 94 HB -0.12 0.20 0.15 -0.04 2.12 2.30 1lhrB1 VAL 94 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.65 1lhrB1 VAL 94 HG23 -0.22 0.04 0.00 -0.04 0.95 0.73 1lhrB1 VAL 95 H -0.14 0.38 -0.21 -0.55 8.24 7.73 1lhrB1 VAL 95 HA -0.15 0.06 0.38 -0.75 4.13 3.67 1lhrB1 VAL 95 HB -0.08 0.08 0.09 -0.04 2.12 2.17 1lhrB1 VAL 95 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 1lhrB1 VAL 95 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.82 1lhrB1 ASP 96 H -0.14 0.37 -0.20 -0.55 8.40 7.88 1lhrB1 ASP 96 HA -0.09 0.06 0.41 -0.75 4.63 4.25 1lhrB1 ASP 96 HB2 -0.14 0.12 0.16 -0.04 2.71 2.81 1lhrB1 ASP 96 HB3 -0.10 -0.03 -0.02 -0.04 2.70 2.51 1lhrB1 ILE 97 H -0.26 0.36 -0.30 -0.55 8.25 7.50 1lhrB1 ILE 97 HA -0.44 0.01 0.39 -0.75 4.18 3.39 1lhrB1 ILE 97 HB -0.37 0.18 0.19 -0.04 1.89 1.85 1lhrB1 ILE 97 HG12 -1.10 -0.04 -0.00 -0.04 1.49 0.31 1lhrB1 ILE 97 HG13 -0.41 0.15 0.06 -0.04 1.21 0.97 1lhrB1 ILE 97 HG23 -0.52 -0.01 -0.17 -0.04 0.93 0.18 1lhrB1 ILE 97 HD13 -0.40 -0.04 -0.09 -0.04 0.88 0.30 1lhrB1 VAL 98 H -0.27 0.60 0.00 -0.55 8.24 8.03 1lhrB1 VAL 98 HA -0.23 -0.00 0.37 -0.75 4.13 3.51 1lhrB1 VAL 98 HB -0.28 0.07 0.11 -0.04 2.12 1.98 1lhrB1 VAL 98 HG13 -0.27 0.01 -0.13 -0.04 0.97 0.54 1lhrB1 VAL 98 HG23 -0.74 0.03 -0.03 -0.04 0.95 0.17 1lhrB1 GLN 99 H -0.12 0.62 -0.19 -0.55 8.47 8.23 1lhrB1 GLN 99 HA -0.04 0.07 0.38 -0.75 4.36 4.02 1lhrB1 GLN 99 HB2 -0.06 0.08 0.16 -0.04 2.15 2.29 1lhrB1 GLN 99 HB3 -0.03 -0.06 -0.02 -0.04 2.02 1.87 1lhrB1 GLN 99 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 1lhrB1 GLN 99 HG3 -0.05 0.05 0.06 -0.04 2.39 2.41 1lhrB1 GLN 99 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 1lhrB1 GLN 99 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 1lhrB1 GLU 100 H -0.07 0.46 -0.21 -0.55 8.60 8.23 1lhrB1 GLU 100 HA 0.01 0.02 0.45 -0.75 4.29 4.01 1lhrB1 GLU 100 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 1lhrB1 GLU 100 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 1lhrB1 GLU 100 HG2 0.10 0.02 -0.09 -0.04 2.34 2.33 1lhrB1 GLU 100 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 1lhrB1 LEU 101 H -0.03 0.55 -0.11 -0.55 8.37 8.24 1lhrB1 LEU 101 HA 0.08 0.04 0.44 -0.75 4.35 4.15 1lhrB1 LEU 101 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 1lhrB1 LEU 101 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 1lhrB1 LEU 101 HG 0.02 0.15 0.06 -0.04 1.64 1.83 1lhrB1 LEU 101 HD13 -0.02 -0.05 -0.11 -0.04 0.93 0.71 1lhrB1 LEU 101 HD23 0.28 -0.05 -0.01 -0.04 0.89 1.07 1lhrB1 LYS 102 H -0.02 0.58 -0.15 -0.55 8.42 8.28 1lhrB1 LYS 102 HA 0.01 0.19 0.39 -0.75 4.32 4.15 1lhrB1 LYS 102 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1lhrB1 LYS 102 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1lhrB1 LYS 102 HG2 0.00 0.05 0.01 -0.04 1.46 1.47 1lhrB1 LYS 102 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1lhrB1 LYS 102 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1lhrB1 LYS 102 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1lhrB1 LYS 102 HE2 0.03 0.22 -0.05 -0.04 2.99 3.15 1lhrB1 LYS 102 HE3 0.07 -0.16 -0.06 -0.04 2.99 2.80 1lhrB1 GLN 103 H 0.01 0.30 -0.59 -0.55 8.47 7.64 1lhrB1 GLN 103 HA 0.01 0.01 0.43 -0.75 4.36 4.05 1lhrB1 GLN 103 HB2 0.01 0.18 0.24 -0.04 2.15 2.54 1lhrB1 GLN 103 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1lhrB1 GLN 103 HG2 0.01 -0.05 0.07 -0.04 2.40 2.39 1lhrB1 GLN 103 HG3 0.01 -0.01 0.05 -0.04 2.39 2.39 1lhrB1 GLN 103 HE21 0.01 -0.07 -0.00 -0.04 6.97 6.87 1lhrB1 GLN 103 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 1lhrB1 GLN 104 H 0.03 0.30 -0.33 -0.55 8.47 7.92 1lhrB1 GLN 104 HA 0.02 0.09 0.79 -0.75 4.36 4.51 1lhrB1 GLN 104 HB2 0.05 0.12 0.15 -0.04 2.15 2.42 1lhrB1 GLN 104 HB3 0.03 -0.08 0.07 -0.04 2.02 2.00 1lhrB1 GLN 104 HG2 0.03 -0.06 -0.01 -0.04 2.40 2.32 1lhrB1 GLN 104 HG3 0.03 0.01 -0.11 -0.04 2.39 2.28 1lhrB1 GLN 104 HE21 0.05 -0.07 -0.03 -0.04 6.97 6.87 1lhrB1 GLN 104 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1lhrB1 ASN 105 H 0.02 0.38 -0.13 -0.55 8.53 8.24 1lhrB1 ASN 105 HA 0.01 0.13 0.81 -0.75 4.76 4.96 1lhrB1 ASN 105 HB2 0.02 -0.01 -0.06 -0.04 2.88 2.80 1lhrB1 ASN 105 HB3 0.03 0.05 0.19 -0.04 2.79 3.02 1lhrB1 ASN 105 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.87 1lhrB1 ASN 105 HD22 0.03 0.25 -0.01 -0.04 7.74 7.96 1lhrB1 PRO 106 HA 0.01 0.19 0.50 -0.51 4.44 4.63 1lhrB1 PRO 106 HB2 0.00 -0.04 0.02 -0.04 2.28 2.23 1lhrB1 PRO 106 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1lhrB1 PRO 106 HG2 0.01 -0.03 0.05 -0.04 2.03 2.01 1lhrB1 PRO 106 HG3 0.01 0.14 0.03 -0.04 2.03 2.17 1lhrB1 PRO 106 HD2 0.01 0.02 0.13 -0.04 3.68 3.80 1lhrB1 PRO 106 HD3 0.01 0.23 -0.25 -0.04 3.65 3.60 1lhrB1 ARG 107 H -0.00 0.01 -0.45 -0.55 8.46 7.48 1lhrB1 ARG 107 HA -0.01 0.14 0.52 -0.75 4.34 4.23 1lhrB1 ARG 107 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.85 1lhrB1 ARG 107 HB3 -0.01 0.00 0.13 -0.04 1.80 1.89 1lhrB1 ARG 107 HG2 0.00 0.02 -0.03 -0.04 1.67 1.63 1lhrB1 ARG 107 HG3 0.00 -0.04 0.00 -0.04 1.67 1.59 1lhrB1 ARG 107 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1lhrB1 ARG 107 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1lhrB1 LEU 108 H -0.01 0.55 -0.37 -0.55 8.37 8.00 1lhrB1 LEU 108 HA -0.09 0.12 0.49 -0.75 4.35 4.12 1lhrB1 LEU 108 HB2 0.01 0.06 0.08 -0.04 1.64 1.74 1lhrB1 LEU 108 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 1lhrB1 LEU 108 HG -0.02 0.02 -0.30 -0.04 1.64 1.29 1lhrB1 LEU 108 HD13 0.07 0.09 -0.29 -0.04 0.93 0.77 1lhrB1 LEU 108 HD23 -0.01 -0.05 -0.32 -0.04 0.89 0.48 1lhrB1 VAL 109 H -0.29 0.60 0.37 -0.55 8.24 8.36 1lhrB1 VAL 109 HA -0.03 0.20 1.00 -0.75 4.13 4.55 1lhrB1 VAL 109 HB -0.85 -0.01 0.23 -0.04 2.12 1.44 1lhrB1 VAL 109 HG13 0.11 -0.04 -0.18 -0.04 0.97 0.81 1lhrB1 VAL 109 HG23 -0.17 0.06 -0.04 -0.04 0.95 0.77 1lhrB1 TYR 110 H 0.14 0.26 0.16 -0.55 8.29 8.31 1lhrB1 TYR 110 HA 0.04 0.15 1.03 -0.75 4.56 5.03 1lhrB1 TYR 110 HB2 0.00 0.06 0.02 -0.04 3.06 3.10 1lhrB1 TYR 110 HB3 0.02 0.09 0.31 -0.04 2.98 3.35 1lhrB1 TYR 110 HD2 0.02 0.26 -0.21 -0.04 7.15 7.18 1lhrB1 TYR 110 HE2 0.02 -0.04 -0.16 -0.04 6.85 6.63 1lhrB1 VAL 111 H 0.27 0.61 0.36 -0.55 8.24 8.93 1lhrB1 VAL 111 HA -0.03 0.18 0.92 -0.75 4.13 4.44 1lhrB1 VAL 111 HB 0.10 -0.05 0.21 -0.04 2.12 2.34 1lhrB1 VAL 111 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1lhrB1 VAL 111 HG23 0.17 0.02 -0.07 -0.04 0.95 1.03 1lhrB1 CYS 112 H -0.19 0.94 0.45 -0.55 8.50 9.16 1lhrB1 CYS 112 HA -0.07 0.13 1.09 -0.75 4.58 4.98 1lhrB1 CYS 112 HB2 -0.90 0.03 -0.17 -0.04 2.97 1.89 1lhrB1 CYS 112 HB3 -0.39 0.10 0.07 -0.04 2.97 2.71 1lhrB1 ASP 113 H 0.05 0.56 0.20 -0.55 8.40 8.66 1lhrB1 ASP 113 HA -0.01 0.07 0.77 -0.75 4.63 4.71 1lhrB1 ASP 113 HB2 0.06 0.07 0.04 -0.04 2.71 2.84 1lhrB1 ASP 113 HB3 0.07 -0.04 0.28 -0.04 2.70 2.97 1lhrB1 PRO 114 HA -0.49 0.11 0.37 -0.51 4.44 3.92 1lhrB1 PRO 114 HB2 -0.56 0.00 0.07 -0.04 2.28 1.75 1lhrB1 PRO 114 HB3 -0.35 0.12 -0.01 -0.04 2.02 1.74 1lhrB1 PRO 114 HG2 -0.18 -0.14 0.05 -0.04 2.03 1.72 1lhrB1 PRO 114 HG3 -0.16 0.14 0.01 -0.04 2.03 1.98 1lhrB1 PRO 114 HD2 -0.07 0.00 -0.06 -0.04 3.68 3.51 1lhrB1 PRO 114 HD3 -0.09 0.39 -0.01 -0.04 3.65 3.90 1lhrB1 VAL 115 H -0.01 0.41 0.12 -0.55 8.24 8.22 1lhrB1 VAL 115 HA 0.03 -0.03 0.45 -0.75 4.13 3.82 1lhrB1 VAL 115 HB 0.26 -0.03 0.08 -0.04 2.12 2.39 1lhrB1 VAL 115 HG13 0.38 -0.02 -0.11 -0.04 0.97 1.17 1lhrB1 VAL 115 HG23 0.13 0.08 -0.06 -0.04 0.95 1.06 1lhrB1 MET 116 H 0.01 -0.05 0.29 -0.55 8.47 8.17 1lhrB1 MET 116 HA 0.13 0.11 0.70 -0.75 4.52 4.71 1lhrB1 MET 116 HB2 -0.14 0.02 -0.02 -0.04 2.15 1.97 1lhrB1 MET 116 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.97 1lhrB1 MET 116 HG2 0.02 0.04 -0.06 -0.04 2.63 2.59 1lhrB1 MET 116 HG3 -0.23 0.04 -0.79 -0.04 2.56 1.55 1lhrB1 MET 116 HE3 -0.32 0.02 -0.08 -0.04 2.10 1.69 1lhrB1 GLY 117 H -0.10 0.09 0.26 -0.55 8.43 8.14 1lhrB1 GLY 117 HA2 -1.68 0.06 0.36 -0.51 4.01 2.24 1lhrB1 GLY 117 HA3 -0.23 0.29 0.61 -0.51 4.01 4.17 1lhrB1 ASP 118 H -0.50 0.46 0.29 -0.55 8.40 8.10 1lhrB1 ASP 118 HA -0.07 0.01 0.58 -0.75 4.63 4.40 1lhrB1 ASP 118 HB2 -0.09 -0.00 -0.20 -0.04 2.71 2.37 1lhrB1 ASP 118 HB3 -0.09 0.03 -0.05 -0.04 2.70 2.56 1lhrB1 GLN 119 H -0.09 0.21 -0.07 -0.55 8.47 7.97 1lhrB1 GLN 119 HA -0.18 0.28 -0.08 -0.75 4.36 3.63 1lhrB1 GLN 119 HB2 -0.06 -0.03 0.13 -0.04 2.15 2.14 1lhrB1 GLN 119 HB3 -0.08 -0.04 -0.05 -0.04 2.02 1.81 1lhrB1 GLN 119 HG2 -0.23 0.09 -0.41 -0.04 2.40 1.81 1lhrB1 GLN 119 HG3 -0.04 -0.06 -0.11 -0.04 2.39 2.14 1lhrB1 GLN 119 HE21 -0.02 0.09 -0.04 -0.04 6.97 6.96 1lhrB1 GLN 119 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 1lhrB1 ARG 120 H -0.10 0.72 0.06 -0.55 8.46 8.59 1lhrB1 ARG 120 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1lhrB1 ARG 120 HB2 -0.04 0.09 0.18 -0.04 1.90 2.09 1lhrB1 ARG 120 HB3 -0.03 0.08 0.16 -0.04 1.80 1.96 1lhrB1 ARG 120 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 1lhrB1 ARG 120 HG3 -0.01 -0.13 -0.00 -0.04 1.67 1.49 1lhrB1 ARG 120 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 1lhrB1 ARG 120 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1lhrB1 ASN 121 H -0.04 0.49 0.46 -0.55 8.53 8.89 1lhrB1 ASN 121 HA -0.03 0.05 0.35 -0.75 4.76 4.37 1lhrB1 ASN 121 HB2 -0.03 0.21 0.32 -0.04 2.88 3.34 1lhrB1 ASN 121 HB3 -0.03 0.02 0.14 -0.04 2.79 2.88 1lhrB1 ASN 121 HD21 -0.03 -0.02 -0.14 -0.04 7.03 6.79 1lhrB1 ASN 121 HD22 -0.03 0.16 -0.20 -0.04 7.74 7.63 1lhrB1 GLY 122 H -0.04 0.13 -0.09 -0.55 8.43 7.89 1lhrB1 GLY 122 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 1lhrB1 GLY 122 HA3 -0.03 0.19 0.49 -0.51 4.01 4.14 1lhrB1 GLU 123 H -0.06 -0.07 -0.98 -0.55 8.60 6.94 1lhrB1 GLU 123 HA -0.07 0.23 0.75 -0.75 4.29 4.45 1lhrB1 GLU 123 HB2 -0.04 0.19 -0.20 -0.04 2.09 2.00 1lhrB1 GLU 123 HB3 -0.06 -0.13 0.05 -0.04 1.99 1.82 1lhrB1 GLU 123 HG2 -0.07 -0.09 -0.18 -0.04 2.34 1.96 1lhrB1 GLU 123 HG3 -0.05 0.06 -0.06 -0.04 2.34 2.25 1lhrB1 GLY 124 H -0.12 0.28 0.01 -0.55 8.43 8.05 1lhrB1 GLY 124 HA2 -0.37 0.47 1.28 -0.51 4.01 4.89 1lhrB1 GLY 124 HA3 -0.31 -0.04 0.35 -0.51 4.01 3.50 1lhrB1 ALA 125 H -0.46 0.32 0.32 -0.55 8.40 8.03 1lhrB1 ALA 125 HA -0.24 0.12 0.67 -0.75 4.34 4.14 1lhrB1 ALA 125 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 1lhrB1 MET 126 H 0.01 0.13 0.17 -0.55 8.47 8.23 1lhrB1 MET 126 HA 0.08 0.19 0.79 -0.75 4.52 4.82 1lhrB1 MET 126 HB2 0.11 -0.03 0.17 -0.04 2.15 2.36 1lhrB1 MET 126 HB3 0.12 0.12 0.03 -0.04 2.03 2.25 1lhrB1 MET 126 HG2 0.12 -0.01 0.10 -0.04 2.63 2.79 1lhrB1 MET 126 HG3 0.29 -0.01 -0.00 -0.04 2.56 2.79 1lhrB1 MET 126 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 1lhrB1 TYR 127 H 0.15 0.83 0.48 -0.55 8.29 9.20 1lhrB1 TYR 127 HA 0.06 0.16 0.77 -0.75 4.56 4.79 1lhrB1 TYR 127 HB2 0.18 -0.02 -0.14 -0.04 3.06 3.04 1lhrB1 TYR 127 HB3 0.16 -0.05 -0.00 -0.04 2.98 3.04 1lhrB1 TYR 127 HD2 0.05 0.05 -0.21 -0.04 7.15 6.99 1lhrB1 TYR 127 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.71 1lhrB1 VAL 128 H 0.19 0.06 0.18 -0.55 8.24 8.12 1lhrB1 VAL 128 HA 0.13 0.23 0.96 -0.75 4.13 4.69 1lhrB1 VAL 128 HB 0.14 -0.07 0.14 -0.04 2.12 2.29 1lhrB1 VAL 128 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 1lhrB1 VAL 128 HG23 0.03 0.02 0.02 -0.04 0.95 0.97 1lhrB1 PRO 129 HA 0.06 0.09 0.56 -0.51 4.44 4.64 1lhrB1 PRO 129 HB2 0.03 -0.15 0.08 -0.04 2.28 2.21 1lhrB1 PRO 129 HB3 0.04 0.09 0.18 -0.04 2.02 2.29 1lhrB1 PRO 129 HG2 0.03 -0.04 0.18 -0.04 2.03 2.16 1lhrB1 PRO 129 HG3 0.03 0.10 0.21 -0.04 2.03 2.33 1lhrB1 PRO 129 HD2 0.04 0.14 0.36 -0.04 3.68 4.18 1lhrB1 PRO 129 HD3 0.06 0.16 0.21 -0.04 3.65 4.04 1lhrB1 ASP 130 H 0.05 0.20 0.23 -0.55 8.40 8.33 1lhrB1 ASP 130 HA 0.04 0.10 0.42 -0.75 4.63 4.43 1lhrB1 ASP 130 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 1lhrB1 ASP 130 HB3 0.03 0.06 0.13 -0.04 2.70 2.88 1lhrB1 ASP 131 H 0.03 0.00 -0.52 -0.55 8.40 7.37 1lhrB1 ASP 131 HA 0.02 0.21 0.56 -0.75 4.63 4.66 1lhrB1 ASP 131 HB2 0.01 0.02 0.13 -0.04 2.71 2.84 1lhrB1 ASP 131 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 1lhrB1 LEU 132 H 0.04 0.56 -0.29 -0.55 8.37 8.13 1lhrB1 LEU 132 HA -0.01 0.05 0.65 -0.75 4.35 4.29 1lhrB1 LEU 132 HB2 0.08 0.23 0.10 -0.04 1.64 2.01 1lhrB1 LEU 132 HB3 0.19 0.03 -0.11 -0.04 1.64 1.71 1lhrB1 LEU 132 HG -0.06 -0.08 -0.07 -0.04 1.64 1.39 1lhrB1 LEU 132 HD13 0.00 -0.05 -0.16 -0.04 0.93 0.68 1lhrB1 LEU 132 HD23 0.09 0.00 -0.07 -0.04 0.89 0.88 1lhrB1 LEU 133 H 0.06 0.21 -0.11 -0.55 8.37 7.99 1lhrB1 LEU 133 HA 0.15 0.01 0.30 -0.75 4.35 4.05 1lhrB1 LEU 133 HB2 0.01 -0.06 0.08 -0.04 1.64 1.64 1lhrB1 LEU 133 HB3 0.02 0.15 0.09 -0.04 1.64 1.86 1lhrB1 LEU 133 HG -0.00 0.05 -0.21 -0.04 1.64 1.44 1lhrB1 LEU 133 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1lhrB1 LEU 133 HD23 -0.06 0.05 -0.03 -0.04 0.89 0.81 1lhrB1 PRO 134 HA 0.02 0.13 0.49 -0.51 4.44 4.56 1lhrB1 PRO 134 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1lhrB1 PRO 134 HB3 0.01 0.06 0.06 -0.04 2.02 2.10 1lhrB1 PRO 134 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1lhrB1 PRO 134 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 1lhrB1 PRO 134 HD2 0.02 0.16 -0.47 -0.04 3.68 3.35 1lhrB1 PRO 134 HD3 0.02 0.21 0.06 -0.04 3.65 3.90 1lhrB1 VAL 135 H -0.01 0.26 -0.31 -0.55 8.24 7.64 1lhrB1 VAL 135 HA -0.03 0.07 0.42 -0.75 4.13 3.83 1lhrB1 VAL 135 HB -0.16 0.09 0.11 -0.04 2.12 2.12 1lhrB1 VAL 135 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.71 1lhrB1 VAL 135 HG23 -0.04 0.01 0.09 -0.04 0.95 0.96 1lhrB1 TYR 136 H 0.06 0.50 -0.08 -0.55 8.29 8.22 1lhrB1 TYR 136 HA 0.00 -0.03 0.44 -0.75 4.56 4.22 1lhrB1 TYR 136 HB2 -0.02 0.04 0.08 -0.04 3.06 3.12 1lhrB1 TYR 136 HB3 -0.03 0.06 -0.08 -0.04 2.98 2.89 1lhrB1 TYR 136 HD2 -0.01 0.00 -0.14 -0.04 7.15 6.96 1lhrB1 TYR 136 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 1lhrB1 ARG 137 H 0.09 0.55 -0.12 -0.55 8.46 8.43 1lhrB1 ARG 137 HA 0.04 0.06 0.45 -0.75 4.34 4.13 1lhrB1 ARG 137 HB2 0.03 0.04 0.25 -0.04 1.90 2.18 1lhrB1 ARG 137 HB3 0.01 0.02 -0.01 -0.04 1.80 1.79 1lhrB1 ARG 137 HG2 -0.00 0.19 0.13 -0.04 1.67 1.94 1lhrB1 ARG 137 HG3 0.00 -0.13 0.08 -0.04 1.67 1.59 1lhrB1 ARG 137 HD2 0.00 -0.13 -0.08 -0.04 3.22 2.97 1lhrB1 ARG 137 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1lhrB1 GLU 138 H 0.02 0.54 0.04 -0.55 8.60 8.65 1lhrB1 GLU 138 HA 0.01 0.22 0.70 -0.75 4.29 4.47 1lhrB1 GLU 138 HB2 0.00 -0.04 0.06 -0.04 2.09 2.08 1lhrB1 GLU 138 HB3 0.00 -0.02 0.08 -0.04 1.99 2.02 1lhrB1 GLU 138 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1lhrB1 GLU 138 HG3 0.01 0.06 0.13 -0.04 2.34 2.50 1lhrB1 LYS 139 H 0.00 0.36 -0.03 -0.55 8.42 8.20 1lhrB1 LYS 139 HA 0.01 0.31 1.16 -0.75 4.32 5.04 1lhrB1 LYS 139 HB2 -0.04 0.02 0.13 -0.04 1.87 1.95 1lhrB1 LYS 139 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.66 1lhrB1 LYS 139 HG2 -0.01 0.10 -0.07 -0.04 1.46 1.44 1lhrB1 LYS 139 HG3 -0.01 -0.06 -0.17 -0.04 1.46 1.17 1lhrB1 LYS 139 HD2 -0.04 -0.09 -0.01 -0.04 1.69 1.51 1lhrB1 LYS 139 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 1lhrB1 LYS 139 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 1lhrB1 LYS 139 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1lhrB1 VAL 140 H 0.03 0.29 0.15 -0.55 8.24 8.15 1lhrB1 VAL 140 HA 0.11 0.12 0.66 -0.75 4.13 4.26 1lhrB1 VAL 140 HB 0.21 0.03 0.18 -0.04 2.12 2.50 1lhrB1 VAL 140 HG13 0.24 -0.02 -0.15 -0.04 0.97 1.00 1lhrB1 VAL 140 HG23 -0.21 0.03 -0.15 -0.04 0.95 0.57 1lhrB1 VAL 141 H 0.10 0.66 0.16 -0.55 8.24 8.61 1lhrB1 VAL 141 HA 0.03 -0.10 0.32 -0.75 4.13 3.62 1lhrB1 VAL 141 HB 0.03 0.25 0.18 -0.04 2.12 2.54 1lhrB1 VAL 141 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 1lhrB1 VAL 141 HG23 0.03 -0.03 0.01 -0.04 0.95 0.92 1lhrB1 PRO 142 HA 0.03 0.40 0.54 -0.51 4.44 4.90 1lhrB1 PRO 142 HB2 0.03 -0.04 -0.07 -0.04 2.28 2.16 1lhrB1 PRO 142 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1lhrB1 PRO 142 HG2 0.02 0.17 -0.02 -0.04 2.03 2.16 1lhrB1 PRO 142 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1lhrB1 PRO 142 HD2 0.04 -0.15 -0.72 -0.04 3.68 2.81 1lhrB1 PRO 142 HD3 0.03 0.22 0.01 -0.04 3.65 3.88 1lhrB1 VAL 143 H 0.09 0.25 -0.45 -0.55 8.24 7.58 1lhrB1 VAL 143 HA 0.07 0.25 0.94 -0.75 4.13 4.63 1lhrB1 VAL 143 HB 0.09 -0.08 0.11 -0.04 2.12 2.20 1lhrB1 VAL 143 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1lhrB1 VAL 143 HG23 0.15 0.00 -0.01 -0.04 0.95 1.05 1lhrB1 ALA 144 H 0.06 0.52 -0.20 -0.55 8.40 8.23 1lhrB1 ALA 144 HA 0.00 -0.00 0.66 -0.75 4.34 4.25 1lhrB1 ALA 144 HB3 -0.18 -0.01 0.01 -0.04 1.41 1.19 1lhrB1 ASP 145 H -0.02 0.52 0.42 -0.55 8.40 8.77 1lhrB1 ASP 145 HA 0.04 0.18 0.95 -0.75 4.63 5.05 1lhrB1 ASP 145 HB2 0.06 -0.07 0.13 -0.04 2.71 2.78 1lhrB1 ASP 145 HB3 0.05 -0.01 0.14 -0.04 2.70 2.84 1lhrB1 ILE 146 H -0.04 0.37 0.34 -0.55 8.25 8.36 1lhrB1 ILE 146 HA 0.03 0.36 0.98 -0.75 4.18 4.80 1lhrB1 ILE 146 HB 0.04 -0.12 0.10 -0.04 1.89 1.87 1lhrB1 ILE 146 HG12 0.08 0.10 -0.08 -0.04 1.49 1.54 1lhrB1 ILE 146 HG13 0.07 -0.08 -0.48 -0.04 1.21 0.68 1lhrB1 ILE 146 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 1lhrB1 ILE 146 HD13 0.13 0.00 -0.13 -0.04 0.88 0.84 1lhrB1 ILE 147 H -0.00 0.58 0.33 -0.55 8.25 8.60 1lhrB1 ILE 147 HA -0.06 0.42 1.17 -0.75 4.18 4.96 1lhrB1 ILE 147 HB -0.07 -0.10 0.12 -0.04 1.89 1.79 1lhrB1 ILE 147 HG12 -0.05 0.19 0.11 -0.04 1.49 1.70 1lhrB1 ILE 147 HG13 -0.05 -0.15 0.06 -0.04 1.21 1.03 1lhrB1 ILE 147 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.69 1lhrB1 ILE 147 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.71 1lhrB1 THR 148 H -0.02 0.31 0.25 -0.55 8.28 8.27 1lhrB1 THR 148 HA 0.02 0.38 1.12 -0.75 4.39 5.15 1lhrB1 THR 148 HB 0.12 -0.03 0.10 -0.04 4.32 4.47 1lhrB1 THR 148 HG23 0.13 0.03 -0.30 -0.04 1.22 1.04 1lhrB1 PRO 149 HA -0.08 0.01 0.58 -0.51 4.44 4.44 1lhrB1 PRO 149 HB2 -0.11 -0.01 -0.05 -0.04 2.28 2.06 1lhrB1 PRO 149 HB3 -0.12 0.07 0.02 -0.04 2.02 1.94 1lhrB1 PRO 149 HG2 -0.08 -0.01 -0.09 -0.04 2.03 1.81 1lhrB1 PRO 149 HG3 -0.09 0.12 -0.06 -0.04 2.03 1.96 1lhrB1 PRO 149 HD2 -0.05 0.31 0.05 -0.04 3.68 3.94 1lhrB1 PRO 149 HD3 -0.06 0.07 -0.38 -0.04 3.65 3.24 1lhrB1 ASN 150 H -0.07 0.04 0.22 -0.55 8.53 8.18 1lhrB1 ASN 150 HA -0.07 0.10 0.87 -0.75 4.76 4.91 1lhrB1 ASN 150 HB2 -0.03 -0.02 0.20 -0.04 2.88 2.99 1lhrB1 ASN 150 HB3 -0.05 0.07 0.12 -0.04 2.79 2.89 1lhrB1 ASN 150 HD21 -0.01 0.52 0.28 -0.04 7.03 7.78 1lhrB1 ASN 150 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.74 1lhrB1 GLN 151 H -0.03 0.51 0.29 -0.55 8.47 8.70 1lhrB1 GLN 151 HA -0.04 0.13 0.34 -0.75 4.36 4.03 1lhrB1 GLN 151 HB2 -0.02 0.11 0.36 -0.04 2.15 2.55 1lhrB1 GLN 151 HB3 0.00 -0.10 0.20 -0.04 2.02 2.08 1lhrB1 GLN 151 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.21 1lhrB1 GLN 151 HG3 -0.04 0.05 0.05 -0.04 2.39 2.41 1lhrB1 GLN 151 HE21 -0.04 0.10 0.03 -0.04 6.97 7.02 1lhrB1 GLN 151 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.61 1lhrB1 PHE 152 H 0.11 0.08 -0.10 -0.55 8.34 7.88 1lhrB1 PHE 152 HA -0.08 0.10 0.31 -0.75 4.62 4.19 1lhrB1 PHE 152 HB2 -0.10 -0.03 -0.12 -0.04 3.15 2.87 1lhrB1 PHE 152 HB3 -0.13 0.03 -0.19 -0.04 3.06 2.73 1lhrB1 PHE 152 HD2 -0.13 -0.07 -0.27 -0.04 7.28 6.77 1lhrB1 PHE 152 HE2 -0.10 0.05 -0.26 -0.04 7.38 7.03 1lhrB1 PHE 152 HZ -0.06 0.01 -0.19 -0.04 7.32 7.04 1lhrB1 GLU 153 H -0.07 0.12 -0.33 -0.55 8.60 7.77 1lhrB1 GLU 153 HA -0.40 0.07 0.52 -0.75 4.29 3.73 1lhrB1 GLU 153 HB2 -0.13 -0.05 0.18 -0.04 2.09 2.06 1lhrB1 GLU 153 HB3 -0.20 0.18 0.13 -0.04 1.99 2.06 1lhrB1 GLU 153 HG2 -0.15 -0.03 0.11 -0.04 2.34 2.22 1lhrB1 GLU 153 HG3 -0.05 -0.06 0.06 -0.04 2.34 2.25 1lhrB1 ALA 154 H -0.12 0.45 -0.14 -0.55 8.40 8.05 1lhrB1 ALA 154 HA -0.12 0.12 0.46 -0.75 4.34 4.04 1lhrB1 ALA 154 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.28 1lhrB1 GLU 155 H -0.14 0.42 -0.09 -0.55 8.60 8.25 1lhrB1 GLU 155 HA -0.09 0.25 0.49 -0.75 4.29 4.19 1lhrB1 GLU 155 HB2 -0.12 0.01 0.07 -0.04 2.09 2.01 1lhrB1 GLU 155 HB3 -0.07 0.04 -0.03 -0.04 1.99 1.89 1lhrB1 GLU 155 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.25 1lhrB1 GLU 155 HG3 -0.06 0.27 -0.02 -0.04 2.34 2.48 1lhrB1 LEU 156 H -0.32 0.40 -0.18 -0.55 8.37 7.73 1lhrB1 LEU 156 HA -0.17 0.05 0.37 -0.75 4.35 3.84 1lhrB1 LEU 156 HB2 -0.39 0.04 0.13 -0.04 1.64 1.37 1lhrB1 LEU 156 HB3 -0.24 -0.02 -0.05 -0.04 1.64 1.28 1lhrB1 LEU 156 HG -1.07 0.16 0.03 -0.04 1.64 0.71 1lhrB1 LEU 156 HD13 -0.58 -0.04 -0.09 -0.04 0.93 0.18 1lhrB1 LEU 156 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.62 1lhrB1 LEU 157 H -0.16 0.40 -0.26 -0.55 8.37 7.81 1lhrB1 LEU 157 HA -0.07 0.02 0.42 -0.75 4.35 3.97 1lhrB1 LEU 157 HB2 -0.10 0.04 0.11 -0.04 1.64 1.65 1lhrB1 LEU 157 HB3 -0.06 0.06 -0.00 -0.04 1.64 1.59 1lhrB1 LEU 157 HG -0.16 0.04 0.09 -0.04 1.64 1.56 1lhrB1 LEU 157 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 1lhrB1 LEU 157 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1lhrB1 THR 158 H -0.08 0.27 -0.35 -0.55 8.28 7.57 1lhrB1 THR 158 HA -0.04 0.23 0.76 -0.75 4.39 4.59 1lhrB1 THR 158 HB -0.04 -0.05 0.09 -0.04 4.32 4.29 1lhrB1 THR 158 HG23 -0.06 0.03 -0.07 -0.04 1.22 1.08 1lhrB1 GLY 159 H -0.07 0.30 -0.23 -0.55 8.43 7.88 1lhrB1 GLY 159 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.72 1lhrB1 GLY 159 HA3 -0.03 0.04 0.40 -0.51 4.01 3.91 1lhrB1 ARG 160 H -0.04 0.08 -0.49 -0.55 8.46 7.46 1lhrB1 ARG 160 HA -0.01 0.13 0.85 -0.75 4.34 4.56 1lhrB1 ARG 160 HB2 -0.02 0.12 -0.10 -0.04 1.90 1.86 1lhrB1 ARG 160 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.63 1lhrB1 ARG 160 HG2 -0.02 0.06 -0.15 -0.04 1.67 1.52 1lhrB1 ARG 160 HG3 0.01 -0.06 0.07 -0.04 1.67 1.65 1lhrB1 ARG 160 HD2 0.00 0.04 -0.04 -0.04 3.22 3.18 1lhrB1 ARG 160 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 1lhrB1 LYS 161 H -0.01 0.15 0.12 -0.55 8.42 8.12 1lhrB1 LYS 161 HA -0.11 0.11 0.69 -0.75 4.32 4.25 1lhrB1 LYS 161 HB2 -0.00 0.06 0.02 -0.04 1.87 1.90 1lhrB1 LYS 161 HB3 -0.18 -0.02 -0.09 -0.04 1.79 1.45 1lhrB1 LYS 161 HG2 -0.19 0.00 -0.10 -0.04 1.46 1.13 1lhrB1 LYS 161 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.29 1lhrB1 LYS 161 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 1lhrB1 LYS 161 HD3 0.04 0.03 -0.06 -0.04 1.68 1.66 1lhrB1 LYS 161 HE2 0.16 -0.01 -0.06 -0.04 2.99 3.05 1lhrB1 LYS 161 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1lhrB1 ILE 162 H -0.21 0.16 0.08 -0.55 8.25 7.72 1lhrB1 ILE 162 HA -0.16 0.14 0.86 -0.75 4.18 4.27 1lhrB1 ILE 162 HB -0.10 -0.05 0.07 -0.04 1.89 1.78 1lhrB1 ILE 162 HG12 -0.06 0.08 -0.35 -0.04 1.49 1.11 1lhrB1 ILE 162 HG13 -0.09 0.05 -0.35 -0.04 1.21 0.79 1lhrB1 ILE 162 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1lhrB1 ILE 162 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 1lhrB1 HIS 163 H -0.03 0.10 0.16 -0.55 8.41 8.09 1lhrB1 HIS 163 HA -0.00 0.24 0.91 -0.75 4.63 5.03 1lhrB1 HIS 163 HB2 -0.00 -0.01 -0.01 -0.04 3.26 3.20 1lhrB1 HIS 163 HB3 -0.00 0.04 0.10 -0.04 3.20 3.29 1lhrB1 HIS 163 HD2 0.00 0.03 -0.09 -0.04 6.97 6.86 1lhrB1 HIS 163 HE1 -0.00 0.04 -0.10 -0.04 7.75 7.65 1lhrB1 SER 164 H 0.03 0.05 0.14 -0.55 8.46 8.13 1lhrB1 SER 164 HA 0.03 0.26 0.64 -0.75 4.49 4.66 1lhrB1 SER 164 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1lhrB1 SER 164 HB3 0.05 0.23 -0.17 -0.04 3.93 4.00 1lhrB1 GLN 165 H 0.01 0.28 0.15 -0.55 8.47 8.37 1lhrB1 GLN 165 HA -0.00 0.10 0.37 -0.75 4.36 4.08 1lhrB1 GLN 165 HB2 0.00 0.08 0.12 -0.04 2.15 2.31 1lhrB1 GLN 165 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1lhrB1 GLN 165 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.27 1lhrB1 GLN 165 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 1lhrB1 GLN 165 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 1lhrB1 GLN 165 HE22 0.00 -0.03 -0.10 -0.04 7.69 7.52 1lhrB1 GLU 166 H 0.01 0.08 -0.20 -0.55 8.60 7.94 1lhrB1 GLU 166 HA 0.01 0.16 0.44 -0.75 4.29 4.14 1lhrB1 GLU 166 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 1lhrB1 GLU 166 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 1lhrB1 GLU 166 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1lhrB1 GLU 166 HG3 0.01 0.02 -0.07 -0.04 2.34 2.26 1lhrB1 GLU 167 H 0.02 0.03 -0.17 -0.55 8.60 7.93 1lhrB1 GLU 167 HA 0.01 0.14 0.43 -0.75 4.29 4.11 1lhrB1 GLU 167 HB2 0.01 -0.20 0.17 -0.04 2.09 2.04 1lhrB1 GLU 167 HB3 0.00 0.16 0.08 -0.04 1.99 2.19 1lhrB1 GLU 167 HG2 0.04 0.11 0.03 -0.04 2.34 2.48 1lhrB1 GLU 167 HG3 0.05 -0.07 0.04 -0.04 2.34 2.31 1lhrB1 ALA 168 H -0.01 0.32 -0.42 -0.55 8.40 7.75 1lhrB1 ALA 168 HA -0.03 0.03 0.34 -0.75 4.34 3.92 1lhrB1 ALA 168 HB3 -0.02 0.06 0.03 -0.04 1.41 1.45 1lhrB1 LEU 169 H -0.00 0.39 -0.18 -0.55 8.37 8.04 1lhrB1 LEU 169 HA 0.00 0.05 0.33 -0.75 4.35 3.98 1lhrB1 LEU 169 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 1lhrB1 LEU 169 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 1lhrB1 LEU 169 HG 0.00 0.29 0.15 -0.04 1.64 2.04 1lhrB1 LEU 169 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1lhrB1 LEU 169 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1lhrB1 GLU 170 H 0.00 0.28 -0.35 -0.55 8.60 7.98 1lhrB1 GLU 170 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1lhrB1 GLU 170 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1lhrB1 GLU 170 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1lhrB1 GLU 170 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 1lhrB1 GLU 170 HG3 0.01 0.25 0.07 -0.04 2.34 2.63 1lhrB1 VAL 171 H -0.02 0.49 -0.18 -0.55 8.24 7.99 1lhrB1 VAL 171 HA -0.03 0.05 0.37 -0.75 4.13 3.77 1lhrB1 VAL 171 HB -0.05 0.10 0.08 -0.04 2.12 2.21 1lhrB1 VAL 171 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.64 1lhrB1 VAL 171 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 1lhrB1 MET 172 H -0.04 0.46 -0.26 -0.55 8.47 8.08 1lhrB1 MET 172 HA -0.14 0.03 0.33 -0.75 4.52 3.98 1lhrB1 MET 172 HB2 -0.03 0.09 0.02 -0.04 2.15 2.19 1lhrB1 MET 172 HB3 -0.15 0.01 -0.06 -0.04 2.03 1.79 1lhrB1 MET 172 HG2 -0.08 -0.05 -0.12 -0.04 2.63 2.33 1lhrB1 MET 172 HG3 -0.04 0.17 -0.13 -0.04 2.56 2.52 1lhrB1 MET 172 HE3 0.01 0.01 -0.23 -0.04 2.10 1.86 1lhrB1 ASP 173 H 0.00 0.35 -0.41 -0.55 8.40 7.79 1lhrB1 ASP 173 HA 0.21 0.05 0.45 -0.75 4.63 4.58 1lhrB1 ASP 173 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 1lhrB1 ASP 173 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.65 1lhrB1 MET 174 H -0.01 0.46 -0.13 -0.55 8.47 8.24 1lhrB1 MET 174 HA 0.01 0.02 0.37 -0.75 4.52 4.16 1lhrB1 MET 174 HB2 -0.03 0.13 0.12 -0.04 2.15 2.33 1lhrB1 MET 174 HB3 -0.01 0.00 0.03 -0.04 2.03 2.01 1lhrB1 MET 174 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.56 1lhrB1 MET 174 HG3 -0.00 0.24 0.07 -0.04 2.56 2.82 1lhrB1 MET 174 HE3 -0.01 0.04 0.01 -0.04 2.10 2.10 1lhrB1 LEU 175 H -0.07 0.30 -0.44 -0.55 8.37 7.61 1lhrB1 LEU 175 HA -0.04 0.06 0.43 -0.75 4.35 4.04 1lhrB1 LEU 175 HB2 -0.19 0.09 0.10 -0.04 1.64 1.60 1lhrB1 LEU 175 HB3 -0.12 0.00 -0.06 -0.04 1.64 1.42 1lhrB1 LEU 175 HG -0.08 0.14 -0.03 -0.04 1.64 1.63 1lhrB1 LEU 175 HD13 -0.10 -0.05 -0.09 -0.04 0.93 0.64 1lhrB1 LEU 175 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1lhrB1 HIS 176 H -0.11 0.40 -0.15 -0.55 8.41 8.00 1lhrB1 HIS 176 HA 0.00 0.39 0.31 -0.75 4.63 4.58 1lhrB1 HIS 176 HB2 0.00 0.07 0.15 -0.04 3.26 3.45 1lhrB1 HIS 176 HB3 0.01 -0.06 -0.07 -0.04 3.20 3.04 1lhrB1 HIS 176 HD2 0.00 -0.13 -0.16 -0.04 6.97 6.64 1lhrB1 HIS 176 HE1 0.02 0.12 -0.26 -0.04 7.75 7.58 1lhrB1 SER 177 H 0.08 0.43 -0.37 -0.55 8.46 8.06 1lhrB1 SER 177 HA 0.05 0.00 0.34 -0.75 4.49 4.12 1lhrB1 SER 177 HB2 0.03 0.17 0.07 -0.04 3.95 4.17 1lhrB1 SER 177 HB3 0.02 -0.08 0.02 -0.04 3.93 3.86 1lhrB1 MET 178 H 0.02 0.31 -0.59 -0.55 8.47 7.66 1lhrB1 MET 178 HA 0.02 0.01 0.61 -0.75 4.52 4.40 1lhrB1 MET 178 HB2 -0.00 0.13 0.11 -0.04 2.15 2.35 1lhrB1 MET 178 HB3 0.01 -0.07 0.05 -0.04 2.03 1.98 1lhrB1 MET 178 HG2 0.00 -0.07 0.02 -0.04 2.63 2.54 1lhrB1 MET 178 HG3 -0.00 0.22 0.02 -0.04 2.56 2.76 1lhrB1 MET 178 HE3 -0.00 -0.01 0.05 -0.04 2.10 2.10 1lhrB1 GLY 179 H 0.05 0.38 -0.45 -0.55 8.43 7.86 1lhrB1 GLY 179 HA2 0.04 -0.08 0.28 -0.51 4.01 3.73 1lhrB1 GLY 179 HA3 0.03 0.22 0.81 -0.51 4.01 4.56 1lhrB1 PRO 180 HA 0.05 0.10 0.64 -0.51 4.44 4.72 1lhrB1 PRO 180 HB2 0.02 0.02 -0.24 -0.04 2.28 2.04 1lhrB1 PRO 180 HB3 -0.00 -0.03 -0.37 -0.04 2.02 1.57 1lhrB1 PRO 180 HG2 -0.01 -0.06 -0.17 -0.04 2.03 1.75 1lhrB1 PRO 180 HG3 -0.03 -0.13 -0.09 -0.04 2.03 1.74 1lhrB1 PRO 180 HD2 0.02 0.16 -0.10 -0.04 3.68 3.72 1lhrB1 PRO 180 HD3 0.01 0.32 -0.05 -0.04 3.65 3.89 1lhrB1 ASP 181 H 0.07 0.21 0.36 -0.55 8.40 8.50 1lhrB1 ASP 181 HA 0.09 0.05 0.56 -0.75 4.63 4.58 1lhrB1 ASP 181 HB2 0.05 0.02 0.24 -0.04 2.71 2.98 1lhrB1 ASP 181 HB3 0.02 0.06 0.23 -0.04 2.70 2.97 1lhrB1 THR 182 H 0.10 0.41 -0.01 -0.55 8.28 8.23 1lhrB1 THR 182 HA 0.18 0.26 1.23 -0.75 4.39 5.31 1lhrB1 THR 182 HB 0.08 0.03 0.25 -0.04 4.32 4.63 1lhrB1 THR 182 HG23 0.09 -0.03 -0.12 -0.04 1.22 1.12 1lhrB1 VAL 183 H 0.11 0.72 0.38 -0.55 8.24 8.91 1lhrB1 VAL 183 HA -0.02 0.22 1.03 -0.75 4.13 4.61 1lhrB1 VAL 183 HB -0.21 -0.07 0.07 -0.04 2.12 1.87 1lhrB1 VAL 183 HG13 -0.11 -0.04 -0.15 -0.04 0.97 0.64 1lhrB1 VAL 183 HG23 -0.28 0.04 -0.28 -0.04 0.95 0.39 1lhrB1 VAL 184 H 0.01 0.57 0.30 -0.55 8.24 8.57 1lhrB1 VAL 184 HA 0.03 0.23 1.16 -0.75 4.13 4.80 1lhrB1 VAL 184 HB 0.15 -0.03 0.08 -0.04 2.12 2.29 1lhrB1 VAL 184 HG13 0.16 -0.03 -0.29 -0.04 0.97 0.77 1lhrB1 VAL 184 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.79 1lhrB1 ILE 185 H -0.02 0.70 0.25 -0.55 8.25 8.64 1lhrB1 ILE 185 HA -0.07 0.42 0.81 -0.75 4.18 4.59 1lhrB1 ILE 185 HB -0.04 -0.08 0.18 -0.04 1.89 1.92 1lhrB1 ILE 185 HG12 -0.06 0.07 -0.17 -0.04 1.49 1.29 1lhrB1 ILE 185 HG13 -0.05 0.05 -0.15 -0.04 1.21 1.02 1lhrB1 ILE 185 HG23 -0.05 -0.05 -0.15 -0.04 0.93 0.64 1lhrB1 ILE 185 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 1lhrB1 THR 186 H -0.15 0.50 0.07 -0.55 8.28 8.16 1lhrB1 THR 186 HA -0.29 0.08 0.36 -0.75 4.39 3.78 1lhrB1 THR 186 HB -0.58 -0.05 -0.01 -0.04 4.32 3.64 1lhrB1 THR 186 HG23 -0.78 0.05 -0.08 -0.04 1.22 0.36 1lhrB1 SER 187 H -0.10 0.12 -0.04 -0.55 8.46 7.90 1lhrB1 SER 187 HA -0.05 0.30 0.47 -0.75 4.49 4.45 1lhrB1 SER 187 HB2 -0.04 0.05 0.11 -0.04 3.95 4.03 1lhrB1 SER 187 HB3 -0.08 0.15 -0.21 -0.04 3.93 3.75 1lhrB1 SER 188 H -0.02 0.36 0.30 -0.55 8.46 8.55 1lhrB1 SER 188 HA -0.02 -0.02 0.80 -0.75 4.49 4.49 1lhrB1 SER 188 HB2 -0.02 -0.13 0.15 -0.04 3.95 3.91 1lhrB1 SER 188 HB3 -0.03 0.10 -0.14 -0.04 3.93 3.82 1lhrB1 ASN 189 H -0.02 0.13 0.18 -0.55 8.53 8.27 1lhrB1 ASN 189 HA -0.01 0.18 0.64 -0.75 4.76 4.81 1lhrB1 ASN 189 HB2 -0.01 0.03 0.05 -0.04 2.88 2.91 1lhrB1 ASN 189 HB3 -0.01 0.06 0.15 -0.04 2.79 2.95 1lhrB1 ASN 189 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 1lhrB1 ASN 189 HD22 -0.02 0.02 -0.45 -0.04 7.74 7.25 1lhrB1 LEU 190 H -0.01 -0.12 -0.30 -0.55 8.37 7.40 1lhrB1 LEU 190 HA 0.00 0.03 0.32 -0.75 4.35 3.95 1lhrB1 LEU 190 HB2 -0.00 0.01 -0.08 -0.04 1.64 1.53 1lhrB1 LEU 190 HB3 0.00 0.11 -0.10 -0.04 1.64 1.62 1lhrB1 LEU 190 HG -0.01 -0.11 -0.08 -0.04 1.64 1.40 1lhrB1 LEU 190 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.67 1lhrB1 LEU 190 HD23 -0.00 -0.01 -0.32 -0.04 0.89 0.52 1lhrB1 LEU 191 H 0.01 0.05 0.17 -0.55 8.37 8.05 1lhrB1 LEU 191 HA 0.01 0.13 0.49 -0.75 4.35 4.23 1lhrB1 LEU 191 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 1lhrB1 LEU 191 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1lhrB1 LEU 191 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 1lhrB1 LEU 191 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1lhrB1 LEU 191 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1lhrB1 SER 192 H 0.03 0.23 0.13 -0.55 8.46 8.31 1lhrB1 SER 192 HA 0.01 0.20 0.81 -0.75 4.49 4.75 1lhrB1 SER 192 HB2 0.00 -0.12 -0.03 -0.04 3.95 3.76 1lhrB1 SER 192 HB3 0.04 0.07 -0.14 -0.04 3.93 3.85 1lhrB1 PRO 193 HA -0.01 0.11 0.42 -0.51 4.44 4.44 1lhrB1 PRO 193 HB2 -0.04 0.06 -0.00 -0.04 2.28 2.27 1lhrB1 PRO 193 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1lhrB1 PRO 193 HG2 -0.06 0.02 0.02 -0.04 2.03 1.98 1lhrB1 PRO 193 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1lhrB1 PRO 193 HD2 -0.02 0.09 0.18 -0.04 3.68 3.88 1lhrB1 PRO 193 HD3 -0.01 0.16 0.13 -0.04 3.65 3.89 1lhrB1 ARG 194 H -0.11 0.06 -0.32 -0.55 8.46 7.54 1lhrB1 ARG 194 HA -0.12 0.19 0.63 -0.75 4.34 4.28 1lhrB1 ARG 194 HB2 -0.36 -0.05 0.01 -0.04 1.90 1.47 1lhrB1 ARG 194 HB3 -1.04 0.01 -0.10 -0.04 1.80 0.63 1lhrB1 ARG 194 HG2 -0.22 0.03 0.11 -0.04 1.67 1.54 1lhrB1 ARG 194 HG3 -0.21 -0.01 -0.01 -0.04 1.67 1.40 1lhrB1 ARG 194 HD2 -0.94 -0.01 -0.04 -0.04 3.22 2.18 1lhrB1 ARG 194 HD3 -0.21 0.01 0.00 -0.04 3.22 2.99 1lhrB1 GLY 195 H 0.04 0.29 -0.34 -0.55 8.43 7.87 1lhrB1 GLY 195 HA2 0.09 0.05 0.29 -0.51 4.01 3.93 1lhrB1 GLY 195 HA3 0.27 0.16 0.69 -0.51 4.01 4.61 1lhrB1 SER 196 H 0.07 0.19 0.16 -0.55 8.46 8.33 1lhrB1 SER 196 HA 0.04 0.08 0.48 -0.75 4.49 4.33 1lhrB1 SER 196 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 1lhrB1 SER 196 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 1lhrB1 ASP 197 H 0.02 0.03 -0.33 -0.55 8.40 7.57 1lhrB1 ASP 197 HA -0.16 0.17 0.60 -0.75 4.63 4.48 1lhrB1 ASP 197 HB2 -0.23 0.00 0.01 -0.04 2.71 2.45 1lhrB1 ASP 197 HB3 -0.51 0.02 0.14 -0.04 2.70 2.30 1lhrB1 TYR 198 H 0.12 0.39 -0.47 -0.55 8.29 7.78 1lhrB1 TYR 198 HA -0.08 0.21 1.02 -0.75 4.56 4.95 1lhrB1 TYR 198 HB2 -0.01 0.03 -0.03 -0.04 3.06 3.01 1lhrB1 TYR 198 HB3 -0.00 0.00 -0.18 -0.04 2.98 2.76 1lhrB1 TYR 198 HD2 0.03 -0.05 -0.54 -0.04 7.15 6.55 1lhrB1 TYR 198 HE2 0.09 0.05 -0.12 -0.04 6.85 6.83 1lhrB1 LEU 199 H 0.07 0.89 0.36 -0.55 8.37 9.15 1lhrB1 LEU 199 HA 0.02 0.14 0.77 -0.75 4.35 4.52 1lhrB1 LEU 199 HB2 0.02 0.06 0.14 -0.04 1.64 1.83 1lhrB1 LEU 199 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 1lhrB1 LEU 199 HG -0.03 0.02 -0.04 -0.04 1.64 1.56 1lhrB1 LEU 199 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 1lhrB1 LEU 199 HD23 -0.01 -0.01 0.10 -0.04 0.89 0.93 1lhrB1 MET 200 H 0.01 0.18 0.20 -0.55 8.47 8.32 1lhrB1 MET 200 HA 0.02 0.41 1.20 -0.75 4.52 5.41 1lhrB1 MET 200 HB2 0.02 0.01 -0.11 -0.04 2.15 2.02 1lhrB1 MET 200 HB3 0.00 -0.09 0.03 -0.04 2.03 1.94 1lhrB1 MET 200 HG2 -0.00 0.03 -0.31 -0.04 2.63 2.31 1lhrB1 MET 200 HG3 0.00 0.03 -0.01 -0.04 2.56 2.55 1lhrB1 MET 200 HE3 -0.00 0.05 -0.06 -0.04 2.10 2.05 1lhrB1 ALA 201 H 0.01 0.80 0.42 -0.55 8.40 9.08 1lhrB1 ALA 201 HA -0.03 0.17 0.74 -0.75 4.34 4.47 1lhrB1 ALA 201 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 1lhrB1 LEU 202 H -0.01 0.65 0.30 -0.55 8.37 8.76 1lhrB1 LEU 202 HA 0.01 0.26 1.03 -0.75 4.35 4.89 1lhrB1 LEU 202 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.53 1lhrB1 LEU 202 HB3 0.00 0.07 0.05 -0.04 1.64 1.73 1lhrB1 LEU 202 HG -0.01 -0.03 -0.76 -0.04 1.64 0.80 1lhrB1 LEU 202 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.71 1lhrB1 LEU 202 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1lhrB1 GLY 203 H 0.03 0.63 0.38 -0.55 8.43 8.93 1lhrB1 GLY 203 HA2 0.04 0.31 1.15 -0.51 4.01 5.01 1lhrB1 GLY 203 HA3 0.06 -0.02 0.30 -0.51 4.01 3.84 1lhrB1 SER 204 H 0.07 0.74 0.41 -0.55 8.46 9.13 1lhrB1 SER 204 HA 0.09 0.35 0.98 -0.75 4.49 5.16 1lhrB1 SER 204 HB2 0.10 -0.07 -0.13 -0.04 3.95 3.81 1lhrB1 SER 204 HB3 0.13 -0.01 0.03 -0.04 3.93 4.05 1lhrB1 GLN 205 H 0.07 0.49 0.29 -0.55 8.47 8.77 1lhrB1 GLN 205 HA 0.12 0.44 1.25 -0.75 4.36 5.41 1lhrB1 GLN 205 HB2 0.07 -0.12 -0.04 -0.04 2.15 2.02 1lhrB1 GLN 205 HB3 0.03 -0.15 0.18 -0.04 2.02 2.04 1lhrB1 GLN 205 HG2 0.02 0.19 -0.10 -0.04 2.40 2.47 1lhrB1 GLN 205 HG3 0.07 0.04 0.05 -0.04 2.39 2.50 1lhrB1 GLN 205 HE21 0.05 0.31 0.15 -0.04 6.97 7.44 1lhrB1 GLN 205 HE22 0.04 0.06 -0.00 -0.04 7.69 7.75 1lhrB1 ARG 206 H -0.18 0.78 0.38 -0.55 8.46 8.88 1lhrB1 ARG 206 HA -0.17 0.11 0.89 -0.75 4.34 4.41 1lhrB1 ARG 206 HB2 -0.96 -0.04 0.07 -0.04 1.90 0.93 1lhrB1 ARG 206 HB3 -0.29 0.07 0.13 -0.04 1.80 1.67 1lhrB1 ARG 206 HG2 -0.12 -0.03 -0.11 -0.04 1.67 1.36 1lhrB1 ARG 206 HG3 -0.20 -0.08 -0.07 -0.04 1.67 1.28 1lhrB1 ARG 206 HD2 -0.15 0.12 -0.09 -0.04 3.22 3.06 1lhrB1 ARG 206 HD3 -0.07 -0.02 -0.13 -0.04 3.22 2.96 1lhrB1 THR 207 H -0.07 0.48 0.32 -0.55 8.28 8.46 1lhrB1 THR 207 HA -0.02 0.18 0.88 -0.75 4.39 4.68 1lhrB1 THR 207 HB -0.02 -0.10 0.16 -0.04 4.32 4.32 1lhrB1 THR 207 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1lhrB1 ARG 208 H -0.01 0.21 0.13 -0.55 8.46 8.23 1lhrB1 ARG 208 HA -0.02 0.12 0.85 -0.75 4.34 4.54 1lhrB1 ARG 208 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.99 1lhrB1 ARG 208 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.82 1lhrB1 ARG 208 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.48 1lhrB1 ARG 208 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.61 1lhrB1 ARG 208 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1lhrB1 ARG 208 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 1lhrB1 ALA 209 H -0.01 0.83 0.34 -0.55 8.40 9.02 1lhrB1 ALA 209 HA -0.00 0.15 0.57 -0.75 4.34 4.30 1lhrB1 ALA 209 HB3 -0.00 -0.05 0.07 -0.04 1.41 1.39 1lhrB1 PRO 210 HA 0.00 0.15 0.43 -0.51 4.44 4.51 1lhrB1 PRO 210 HB2 0.00 -0.04 0.10 -0.04 2.28 2.30 1lhrB1 PRO 210 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1lhrB1 PRO 210 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1lhrB1 PRO 210 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 1lhrB1 PRO 210 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1lhrB1 PRO 210 HD3 0.00 0.19 0.25 -0.04 3.65 4.05 1lhrB1 ASP 211 H -0.00 0.08 -0.14 -0.55 8.40 7.79 1lhrB1 ASP 211 HA -0.00 0.14 0.42 -0.75 4.63 4.44 1lhrB1 ASP 211 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 1lhrB1 ASP 211 HB3 -0.00 0.01 0.09 -0.04 2.70 2.75 1lhrB1 GLY 212 H -0.00 0.52 -0.75 -0.55 8.43 7.64 1lhrB1 GLY 212 HA2 -0.00 0.09 0.27 -0.51 4.01 3.85 1lhrB1 GLY 212 HA3 -0.00 0.09 0.57 -0.51 4.01 4.16 1lhrB1 SER 213 H -0.00 -0.09 -0.35 -0.55 8.46 7.48 1lhrB1 SER 213 HA -0.00 0.14 0.55 -0.75 4.49 4.42 1lhrB1 SER 213 HB2 -0.00 0.03 0.02 -0.04 3.95 3.95 1lhrB1 SER 213 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.91 1lhrB1 VAL 214 H -0.01 0.16 0.16 -0.55 8.24 8.01 1lhrB1 VAL 214 HA -0.02 0.28 1.14 -0.75 4.13 4.78 1lhrB1 VAL 214 HB -0.02 -0.06 0.10 -0.04 2.12 2.11 1lhrB1 VAL 214 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.65 1lhrB1 VAL 214 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1lhrB1 VAL 215 H -0.02 0.73 0.35 -0.55 8.24 8.75 1lhrB1 VAL 215 HA -0.01 0.11 0.93 -0.75 4.13 4.41 1lhrB1 VAL 215 HB -0.01 0.05 0.15 -0.04 2.12 2.27 1lhrB1 VAL 215 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 1lhrB1 VAL 215 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1lhrB1 THR 216 H -0.01 0.18 0.13 -0.55 8.28 8.02 1lhrB1 THR 216 HA -0.05 0.38 1.12 -0.75 4.39 5.09 1lhrB1 THR 216 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 1lhrB1 THR 216 HG23 0.01 -0.01 -0.29 -0.04 1.22 0.88 1lhrB1 GLN 217 H -0.00 0.58 0.25 -0.55 8.47 8.75 1lhrB1 GLN 217 HA 0.01 0.12 0.81 -0.75 4.36 4.55 1lhrB1 GLN 217 HB2 0.01 0.04 0.09 -0.04 2.15 2.24 1lhrB1 GLN 217 HB3 0.02 0.03 0.20 -0.04 2.02 2.23 1lhrB1 GLN 217 HG2 0.02 -0.09 -0.29 -0.04 2.40 2.01 1lhrB1 GLN 217 HG3 0.01 0.10 -0.08 -0.04 2.39 2.38 1lhrB1 GLN 217 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1lhrB1 GLN 217 HE22 0.00 0.07 0.02 -0.04 7.69 7.74 1lhrB1 ARG 218 H 0.02 0.26 0.28 -0.55 8.46 8.46 1lhrB1 ARG 218 HA 0.04 0.39 1.14 -0.75 4.34 5.16 1lhrB1 ARG 218 HB2 0.02 -0.09 0.15 -0.04 1.90 1.93 1lhrB1 ARG 218 HB3 0.03 -0.01 0.09 -0.04 1.80 1.86 1lhrB1 ARG 218 HG2 0.06 0.06 -0.10 -0.04 1.67 1.65 1lhrB1 ARG 218 HG3 0.03 0.07 -0.32 -0.04 1.67 1.41 1lhrB1 ARG 218 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1lhrB1 ARG 218 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.12 1lhrB1 ILE 219 H 0.03 0.67 0.41 -0.55 8.25 8.81 1lhrB1 ILE 219 HA 0.01 0.27 0.99 -0.75 4.18 4.70 1lhrB1 ILE 219 HB 0.01 0.01 -0.10 -0.04 1.89 1.77 1lhrB1 ILE 219 HG12 0.04 0.07 -0.08 -0.04 1.49 1.47 1lhrB1 ILE 219 HG13 0.03 -0.07 -0.25 -0.04 1.21 0.88 1lhrB1 ILE 219 HG23 0.01 -0.03 -0.36 -0.04 0.93 0.51 1lhrB1 ILE 219 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.57 1lhrB1 ARG 220 H 0.00 0.61 0.37 -0.55 8.46 8.89 1lhrB1 ARG 220 HA 0.01 0.26 1.10 -0.75 4.34 4.96 1lhrB1 ARG 220 HB2 -0.00 -0.03 -0.00 -0.04 1.90 1.83 1lhrB1 ARG 220 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.84 1lhrB1 ARG 220 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.48 1lhrB1 ARG 220 HG3 -0.00 0.06 0.08 -0.04 1.67 1.76 1lhrB1 ARG 220 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1lhrB1 ARG 220 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1lhrB1 MET 221 H 0.01 0.76 0.35 -0.55 8.47 9.04 1lhrB1 MET 221 HA 0.00 0.18 0.89 -0.75 4.52 4.84 1lhrB1 MET 221 HB2 0.04 -0.04 -0.07 -0.04 2.15 2.05 1lhrB1 MET 221 HB3 0.04 0.03 -0.15 -0.04 2.03 1.91 1lhrB1 MET 221 HG2 0.01 0.04 -0.20 -0.04 2.63 2.44 1lhrB1 MET 221 HG3 0.02 -0.06 -0.64 -0.04 2.56 1.85 1lhrB1 MET 221 HE3 0.09 -0.01 -0.32 -0.04 2.10 1.82 1lhrB1 GLU 222 H 0.01 0.27 0.12 -0.55 8.60 8.46 1lhrB1 GLU 222 HA 0.06 0.47 1.08 -0.75 4.29 5.15 1lhrB1 GLU 222 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 1lhrB1 GLU 222 HB3 -0.04 -0.00 -0.07 -0.04 1.99 1.83 1lhrB1 GLU 222 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.20 1lhrB1 GLU 222 HG3 -0.02 -0.08 -0.49 -0.04 2.34 1.71 1lhrB1 MET 223 H 0.12 0.63 0.29 -0.55 8.47 8.97 1lhrB1 MET 223 HA 0.17 0.17 0.88 -0.75 4.52 4.98 1lhrB1 MET 223 HB2 0.08 -0.04 -0.01 -0.04 2.15 2.14 1lhrB1 MET 223 HB3 0.11 0.06 0.02 -0.04 2.03 2.18 1lhrB1 MET 223 HG2 0.08 0.04 -0.17 -0.04 2.63 2.53 1lhrB1 MET 223 HG3 0.07 -0.14 -0.38 -0.04 2.56 2.07 1lhrB1 MET 223 HE3 0.02 0.03 -0.19 -0.04 2.10 1.92 1lhrB1 HIS 224 H 0.25 0.16 0.14 -0.55 8.41 8.42 1lhrB1 HIS 224 HA -0.43 0.09 0.60 -0.75 4.63 4.13 1lhrB1 HIS 224 HB2 -0.11 -0.02 0.08 -0.04 3.26 3.18 1lhrB1 HIS 224 HB3 0.01 -0.01 0.12 -0.04 3.20 3.27 1lhrB1 HIS 224 HD2 -0.56 -0.05 -0.05 -0.04 6.97 6.27 1lhrB1 HIS 224 HE1 -0.07 -0.04 0.03 -0.04 7.75 7.63 1lhrB1 LYS 225 H -0.59 0.66 0.38 -0.55 8.42 8.32 1lhrB1 LYS 225 HA -0.05 -0.01 0.44 -0.75 4.32 3.95 1lhrB1 LYS 225 HB2 -0.25 -0.01 0.07 -0.04 1.87 1.64 1lhrB1 LYS 225 HB3 -0.09 -0.01 -0.03 -0.04 1.79 1.63 1lhrB1 LYS 225 HG2 -0.07 -0.09 -0.05 -0.04 1.46 1.21 1lhrB1 LYS 225 HG3 -0.18 0.13 -0.08 -0.04 1.46 1.29 1lhrB1 LYS 225 HD2 -0.07 0.09 -0.28 -0.04 1.69 1.39 1lhrB1 LYS 225 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.43 1lhrB1 LYS 225 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1lhrB1 LYS 225 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1lhrB1 VAL 226 H 0.06 0.15 0.20 -0.55 8.24 8.10 1lhrB1 VAL 226 HA 0.10 0.15 0.72 -0.75 4.13 4.34 1lhrB1 VAL 226 HB 0.30 -0.05 0.11 -0.04 2.12 2.44 1lhrB1 VAL 226 HG13 0.22 0.01 -0.18 -0.04 0.97 0.97 1lhrB1 VAL 226 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 1lhrB1 ASP 227 H 0.03 0.18 0.04 -0.55 8.40 8.11 1lhrB1 ASP 227 HA -0.03 0.08 0.51 -0.75 4.63 4.44 1lhrB1 ASP 227 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1lhrB1 ASP 227 HB3 -0.02 0.02 0.22 -0.04 2.70 2.88 1lhrB1 ALA 228 H -0.07 0.60 0.28 -0.55 8.40 8.67 1lhrB1 ALA 228 HA -0.20 0.08 0.41 -0.75 4.34 3.87 1lhrB1 ALA 228 HB3 -0.47 0.05 -0.17 -0.04 1.41 0.77 1lhrB1 VAL 229 H -0.29 0.24 0.07 -0.55 8.24 7.71 1lhrB1 VAL 229 HA -0.12 0.13 0.93 -0.75 4.13 4.32 1lhrB1 VAL 229 HB -0.14 0.02 0.14 -0.04 2.12 2.11 1lhrB1 VAL 229 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 1lhrB1 VAL 229 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.77 1lhrB1 PHE 230 H 0.10 0.15 0.11 -0.55 8.34 8.15 1lhrB1 PHE 230 HA -0.04 0.27 0.83 -0.75 4.62 4.93 1lhrB1 PHE 230 HB2 -0.02 -0.07 0.00 -0.04 3.15 3.02 1lhrB1 PHE 230 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 1lhrB1 PHE 230 HD2 -0.01 0.08 -0.03 -0.04 7.28 7.28 1lhrB1 PHE 230 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.24 1lhrB1 PHE 230 HZ -0.01 0.03 -0.11 -0.04 7.32 7.18 1lhrB1 VAL 231 H 0.11 0.33 0.19 -0.55 8.24 8.33 1lhrB1 VAL 231 HA -0.09 0.11 0.95 -0.75 4.13 4.34 1lhrB1 VAL 231 HB -0.41 0.07 0.08 -0.04 2.12 1.82 1lhrB1 VAL 231 HG13 -0.54 -0.03 -0.04 -0.04 0.97 0.33 1lhrB1 VAL 231 HG23 -0.38 0.03 -0.20 -0.04 0.95 0.36 1lhrB1 GLY 232 H -0.07 0.13 0.20 -0.55 8.43 8.14 1lhrB1 GLY 232 HA2 0.00 -0.14 0.45 -0.51 4.01 3.81 1lhrB1 GLY 232 HA3 0.04 0.45 0.71 -0.51 4.01 4.70 1lhrB1 THR 233 H 0.03 0.11 -0.32 -0.55 8.28 7.55 1lhrB1 THR 233 HA 0.04 0.19 0.34 -0.75 4.39 4.20 1lhrB1 THR 233 HB 0.03 0.09 -0.14 -0.04 4.32 4.26 1lhrB1 THR 233 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1lhrB1 GLY 234 H 0.04 0.02 -0.10 -0.55 8.43 7.85 1lhrB1 GLY 234 HA2 0.05 0.20 0.45 -0.51 4.01 4.20 1lhrB1 GLY 234 HA3 0.04 0.05 0.26 -0.51 4.01 3.85 1lhrB1 ASP 235 H 0.07 -0.02 -0.38 -0.55 8.40 7.52 1lhrB1 ASP 235 HA 0.09 0.12 0.39 -0.75 4.63 4.47 1lhrB1 ASP 235 HB2 0.07 0.17 0.08 -0.04 2.71 3.00 1lhrB1 ASP 235 HB3 0.08 0.14 -0.03 -0.04 2.70 2.85 1lhrB1 LEU 236 H 0.09 0.40 -0.13 -0.55 8.37 8.18 1lhrB1 LEU 236 HA 0.06 0.17 0.26 -0.75 4.35 4.08 1lhrB1 LEU 236 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 1lhrB1 LEU 236 HB3 0.08 0.02 0.08 -0.04 1.64 1.77 1lhrB1 LEU 236 HG 0.06 0.02 -0.26 -0.04 1.64 1.42 1lhrB1 LEU 236 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 1lhrB1 LEU 236 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1lhrB1 PHE 237 H 0.22 0.27 -0.44 -0.55 8.34 7.84 1lhrB1 PHE 237 HA 0.04 0.09 0.35 -0.75 4.62 4.35 1lhrB1 PHE 237 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 1lhrB1 PHE 237 HB3 0.02 0.04 0.12 -0.04 3.06 3.21 1lhrB1 PHE 237 HD2 0.03 0.01 -0.19 -0.04 7.28 7.09 1lhrB1 PHE 237 HE2 0.03 0.02 -0.14 -0.04 7.38 7.24 1lhrB1 PHE 237 HZ 0.03 0.01 -0.14 -0.04 7.32 7.17 1lhrB1 ALA 238 H 0.24 0.48 -0.10 -0.55 8.40 8.47 1lhrB1 ALA 238 HA 0.13 0.03 0.27 -0.75 4.34 4.02 1lhrB1 ALA 238 HB3 0.10 0.01 0.01 -0.04 1.41 1.50 1lhrB1 ALA 239 H 0.02 0.41 -0.44 -0.55 8.40 7.84 1lhrB1 ALA 239 HA -0.10 0.04 0.37 -0.75 4.34 3.89 1lhrB1 ALA 239 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1lhrB1 MET 240 H -0.09 0.47 -0.13 -0.55 8.47 8.18 1lhrB1 MET 240 HA -0.23 0.09 0.49 -0.75 4.52 4.12 1lhrB1 MET 240 HB2 -0.05 0.04 0.11 -0.04 2.15 2.21 1lhrB1 MET 240 HB3 0.16 0.01 0.03 -0.04 2.03 2.19 1lhrB1 MET 240 HG2 -0.04 -0.01 -0.05 -0.04 2.63 2.49 1lhrB1 MET 240 HG3 -0.02 0.17 0.07 -0.04 2.56 2.74 1lhrB1 MET 240 HE3 0.05 0.04 -0.15 -0.04 2.10 2.00 1lhrB1 LEU 241 H -0.19 0.58 -0.16 -0.55 8.37 8.05 1lhrB1 LEU 241 HA -0.01 0.03 0.33 -0.75 4.35 3.95 1lhrB1 LEU 241 HB2 -0.38 0.00 -0.04 -0.04 1.64 1.19 1lhrB1 LEU 241 HB3 -0.06 0.09 -0.02 -0.04 1.64 1.61 1lhrB1 LEU 241 HG 0.04 0.03 -0.25 -0.04 1.64 1.42 1lhrB1 LEU 241 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1lhrB1 LEU 241 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.81 1lhrB1 LEU 242 H -0.14 0.37 -0.42 -0.55 8.37 7.64 1lhrB1 LEU 242 HA -0.05 0.02 0.30 -0.75 4.35 3.87 1lhrB1 LEU 242 HB2 -0.13 0.04 0.07 -0.04 1.64 1.57 1lhrB1 LEU 242 HB3 -0.36 0.17 0.08 -0.04 1.64 1.49 1lhrB1 LEU 242 HG -0.25 0.00 -0.05 -0.04 1.64 1.29 1lhrB1 LEU 242 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.61 1lhrB1 LEU 242 HD23 -1.15 -0.00 -0.34 -0.04 0.89 -0.64 1lhrB1 ALA 243 H -0.43 0.31 -0.23 -0.55 8.40 7.50 1lhrB1 ALA 243 HA -0.58 0.05 0.37 -0.75 4.34 3.43 1lhrB1 ALA 243 HB3 -0.69 0.03 0.07 -0.04 1.41 0.78 1lhrB1 TRP 244 H -0.19 0.57 -0.09 -0.55 7.97 7.71 1lhrB1 TRP 244 HA 0.06 0.06 0.47 -0.75 4.62 4.46 1lhrB1 TRP 244 HB2 -0.01 0.06 0.11 -0.04 3.23 3.35 1lhrB1 TRP 244 HB3 0.11 -0.11 0.06 -0.04 3.23 3.25 1lhrB1 TRP 244 HD1 -0.07 -0.07 -0.16 -0.04 7.22 6.88 1lhrB1 TRP 244 HE1 -0.02 0.03 -0.08 -0.04 10.20 10.09 1lhrB1 TRP 244 HE3 0.09 -0.08 0.01 -0.04 7.59 7.57 1lhrB1 TRP 244 HZ2 0.02 0.22 -0.04 -0.04 7.44 7.61 1lhrB1 TRP 244 HZ3 0.05 -0.03 -0.00 -0.04 7.13 7.11 1lhrB1 TRP 244 HH2 0.04 0.15 0.08 -0.04 7.19 7.41 1lhrB1 THR 245 H 0.15 0.68 -0.19 -0.55 8.28 8.37 1lhrB1 THR 245 HA 0.20 0.03 0.28 -0.75 4.39 4.15 1lhrB1 THR 245 HB 0.15 -0.01 -0.06 -0.04 4.32 4.36 1lhrB1 THR 245 HG23 0.12 -0.00 -0.05 -0.04 1.22 1.24 1lhrB1 HIS 246 H 0.18 0.35 -0.52 -0.55 8.41 7.88 1lhrB1 HIS 246 HA 0.19 0.01 0.31 -0.75 4.63 4.39 1lhrB1 HIS 246 HB2 0.13 0.01 0.08 -0.04 3.26 3.43 1lhrB1 HIS 246 HB3 0.16 0.27 0.16 -0.04 3.20 3.74 1lhrB1 HIS 246 HD2 -0.03 0.02 -0.11 -0.04 6.97 6.81 1lhrB1 HIS 246 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.77 1lhrB1 LYS 247 H 0.09 0.31 -0.18 -0.55 8.42 8.09 1lhrB1 LYS 247 HA -0.23 0.05 0.49 -0.75 4.32 3.87 1lhrB1 LYS 247 HB2 0.03 0.05 0.12 -0.04 1.87 2.02 1lhrB1 LYS 247 HB3 -0.37 -0.09 -0.01 -0.04 1.79 1.28 1lhrB1 LYS 247 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1lhrB1 LYS 247 HG3 0.01 0.12 0.03 -0.04 1.46 1.58 1lhrB1 LYS 247 HD2 0.25 0.01 0.00 -0.04 1.69 1.91 1lhrB1 LYS 247 HD3 0.07 -0.07 0.01 -0.04 1.68 1.65 1lhrB1 LYS 247 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1lhrB1 LYS 247 HE3 -0.04 0.09 0.02 -0.04 2.99 3.01 1lhrB1 HIS 248 H 0.07 0.52 -0.35 -0.55 8.41 8.11 1lhrB1 HIS 248 HA 0.05 0.09 0.77 -0.75 4.63 4.78 1lhrB1 HIS 248 HB2 0.11 0.06 0.14 -0.04 3.26 3.53 1lhrB1 HIS 248 HB3 0.05 -0.17 0.11 -0.04 3.20 3.15 1lhrB1 HIS 248 HD2 0.21 0.03 -0.10 -0.04 6.97 7.06 1lhrB1 HIS 248 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.67 1lhrB1 PRO 249 HA 0.10 0.23 0.44 -0.51 4.44 4.69 1lhrB1 PRO 249 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.21 1lhrB1 PRO 249 HB3 0.04 0.13 0.09 -0.04 2.02 2.24 1lhrB1 PRO 249 HG2 0.03 -0.17 0.05 -0.04 2.03 1.90 1lhrB1 PRO 249 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1lhrB1 PRO 249 HD2 0.02 0.12 -0.04 -0.04 3.68 3.74 1lhrB1 PRO 249 HD3 -0.06 0.46 -0.37 -0.04 3.65 3.64 1lhrB1 ASN 250 H 0.07 0.11 -0.24 -0.55 8.53 7.93 1lhrB1 ASN 250 HA 0.05 0.28 0.90 -0.75 4.76 5.24 1lhrB1 ASN 250 HB2 0.04 -0.02 0.04 -0.04 2.88 2.89 1lhrB1 ASN 250 HB3 0.03 -0.03 0.16 -0.04 2.79 2.91 1lhrB1 ASN 250 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1lhrB1 ASN 250 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1lhrB1 ASN 251 H 0.10 0.59 -0.53 -0.55 8.53 8.15 1lhrB1 ASN 251 HA 0.03 0.14 0.86 -0.75 4.76 5.03 1lhrB1 ASN 251 HB2 0.05 0.06 -0.18 -0.04 2.88 2.77 1lhrB1 ASN 251 HB3 0.04 0.03 0.16 -0.04 2.79 2.97 1lhrB1 ASN 251 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 1lhrB1 ASN 251 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 1lhrB1 LEU 252 H 0.04 0.25 -0.07 -0.55 8.37 8.04 1lhrB1 LEU 252 HA 0.07 0.18 0.34 -0.75 4.35 4.18 1lhrB1 LEU 252 HB2 0.06 0.13 0.01 -0.04 1.64 1.79 1lhrB1 LEU 252 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.53 1lhrB1 LEU 252 HG 0.06 -0.10 -0.21 -0.04 1.64 1.36 1lhrB1 LEU 252 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 1lhrB1 LEU 252 HD23 0.07 0.02 -0.30 -0.04 0.89 0.64 1lhrB1 LYS 253 H 0.01 0.11 -0.27 -0.55 8.42 7.71 1lhrB1 LYS 253 HA -0.00 0.04 0.22 -0.75 4.32 3.83 1lhrB1 LYS 253 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 1lhrB1 LYS 253 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 1lhrB1 LYS 253 HG2 -0.05 0.01 -0.32 -0.04 1.46 1.05 1lhrB1 LYS 253 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.30 1lhrB1 LYS 253 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1lhrB1 LYS 253 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1lhrB1 LYS 253 HE2 -0.03 0.13 0.02 -0.04 2.99 3.07 1lhrB1 LYS 253 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1lhrB1 VAL 254 H -0.08 0.16 -0.17 -0.55 8.24 7.60 1lhrB1 VAL 254 HA -0.16 0.02 0.42 -0.75 4.13 3.66 1lhrB1 VAL 254 HB -0.37 0.13 0.05 -0.04 2.12 1.88 1lhrB1 VAL 254 HG13 -0.53 0.02 -0.07 -0.04 0.97 0.35 1lhrB1 VAL 254 HG23 -0.17 -0.01 0.02 -0.04 0.95 0.74 1lhrB1 ALA 255 H -0.00 0.42 -0.29 -0.55 8.40 7.98 1lhrB1 ALA 255 HA 0.16 0.07 0.32 -0.75 4.34 4.14 1lhrB1 ALA 255 HB3 0.17 0.06 -0.08 -0.04 1.41 1.51 1lhrB1 CYS 256 H 0.01 0.64 -0.19 -0.55 8.50 8.40 1lhrB1 CYS 256 HA 0.01 0.03 0.42 -0.75 4.58 4.28 1lhrB1 CYS 256 HB2 0.02 0.14 0.05 -0.04 2.97 3.14 1lhrB1 CYS 256 HB3 0.06 -0.10 -0.15 -0.04 2.97 2.75 1lhrB1 GLU 257 H -0.07 0.56 -0.11 -0.55 8.60 8.43 1lhrB1 GLU 257 HA -0.06 -0.03 0.37 -0.75 4.29 3.82 1lhrB1 GLU 257 HB2 -0.14 0.08 0.16 -0.04 2.09 2.16 1lhrB1 GLU 257 HB3 -0.11 -0.00 0.06 -0.04 1.99 1.91 1lhrB1 GLU 257 HG2 -0.05 -0.08 0.01 -0.04 2.34 2.18 1lhrB1 GLU 257 HG3 -0.06 0.36 0.08 -0.04 2.34 2.67 1lhrB1 LYS 258 H -0.26 0.64 -0.16 -0.55 8.42 8.09 1lhrB1 LYS 258 HA -0.34 0.03 0.39 -0.75 4.32 3.65 1lhrB1 LYS 258 HB2 -0.94 0.09 0.10 -0.04 1.87 1.08 1lhrB1 LYS 258 HB3 -1.64 0.04 0.00 -0.04 1.79 0.15 1lhrB1 LYS 258 HG2 -0.50 -0.04 0.01 -0.04 1.46 0.89 1lhrB1 LYS 258 HG3 -0.45 0.11 0.07 -0.04 1.46 1.15 1lhrB1 LYS 258 HD2 -0.76 0.01 -0.03 -0.04 1.69 0.86 1lhrB1 LYS 258 HD3 -1.47 0.06 -0.00 -0.04 1.68 0.23 1lhrB1 LYS 258 HE2 -0.27 -0.02 -0.01 -0.04 2.99 2.65 1lhrB1 LYS 258 HE3 -0.28 -0.07 -0.03 -0.04 2.99 2.57 1lhrB1 THR 259 H -0.16 0.41 -0.35 -0.55 8.28 7.63 1lhrB1 THR 259 HA 0.08 0.09 0.36 -0.75 4.39 4.17 1lhrB1 THR 259 HB -0.15 0.03 0.12 -0.04 4.32 4.27 1lhrB1 THR 259 HG23 -0.59 -0.04 -0.17 -0.04 1.22 0.39 1lhrB1 VAL 260 H -0.02 0.80 -0.04 -0.55 8.24 8.43 1lhrB1 VAL 260 HA 0.13 -0.02 0.39 -0.75 4.13 3.88 1lhrB1 VAL 260 HB 0.04 0.19 0.06 -0.04 2.12 2.36 1lhrB1 VAL 260 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 1lhrB1 VAL 260 HG23 0.22 -0.02 -0.07 -0.04 0.95 1.03 1lhrB1 SER 261 H -0.06 0.57 -0.31 -0.55 8.46 8.12 1lhrB1 SER 261 HA -0.13 -0.06 0.43 -0.75 4.49 3.98 1lhrB1 SER 261 HB2 -0.07 0.18 0.07 -0.04 3.95 4.09 1lhrB1 SER 261 HB3 -0.02 0.26 0.01 -0.04 3.93 4.13 1lhrB1 ALA 262 H 0.03 0.53 -0.23 -0.55 8.40 8.18 1lhrB1 ALA 262 HA 0.23 0.04 0.34 -0.75 4.34 4.20 1lhrB1 ALA 262 HB3 0.15 0.07 0.08 -0.04 1.41 1.66 1lhrB1 MET 263 H 0.06 0.44 -0.33 -0.55 8.47 8.09 1lhrB1 MET 263 HA 0.03 -0.03 0.35 -0.75 4.52 4.12 1lhrB1 MET 263 HB2 0.10 0.18 0.13 -0.04 2.15 2.52 1lhrB1 MET 263 HB3 0.06 -0.10 -0.06 -0.04 2.03 1.88 1lhrB1 MET 263 HG2 0.12 0.25 -0.01 -0.04 2.63 2.95 1lhrB1 MET 263 HG3 0.31 -0.06 -0.05 -0.04 2.56 2.73 1lhrB1 MET 263 HE3 -0.00 -0.04 -0.02 -0.04 2.10 1.99 1lhrB1 HIS 264 H 0.06 0.57 -0.18 -0.55 8.41 8.31 1lhrB1 HIS 264 HA -0.06 -0.04 0.39 -0.75 4.63 4.16 1lhrB1 HIS 264 HB2 -0.09 -0.01 0.12 -0.04 3.26 3.24 1lhrB1 HIS 264 HB3 -0.30 0.25 0.20 -0.04 3.20 3.30 1lhrB1 HIS 264 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.93 1lhrB1 HIS 264 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1lhrB1 HIS 265 H -0.04 0.55 -0.20 -0.55 8.41 8.17 1lhrB1 HIS 265 HA 0.04 0.01 0.43 -0.75 4.63 4.36 1lhrB1 HIS 265 HB2 0.05 0.15 0.13 -0.04 3.26 3.55 1lhrB1 HIS 265 HB3 0.04 -0.07 0.02 -0.04 3.20 3.15 1lhrB1 HIS 265 HD2 0.04 0.02 -0.17 -0.04 6.97 6.82 1lhrB1 HIS 265 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 1lhrB1 VAL 266 H 0.07 0.64 -0.10 -0.55 8.24 8.30 1lhrB1 VAL 266 HA 0.01 0.04 0.40 -0.75 4.13 3.83 1lhrB1 VAL 266 HB -0.03 0.08 0.12 -0.04 2.12 2.26 1lhrB1 VAL 266 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.63 1lhrB1 VAL 266 HG23 0.05 0.07 -0.02 -0.04 0.95 1.00 1lhrB1 LEU 267 H -0.13 0.72 -0.09 -0.55 8.37 8.33 1lhrB1 LEU 267 HA -0.33 -0.03 0.45 -0.75 4.35 3.69 1lhrB1 LEU 267 HB2 -0.22 0.15 0.10 -0.04 1.64 1.63 1lhrB1 LEU 267 HB3 -0.35 -0.07 -0.00 -0.04 1.64 1.18 1lhrB1 LEU 267 HG -0.23 0.22 0.06 -0.04 1.64 1.65 1lhrB1 LEU 267 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.61 1lhrB1 LEU 267 HD23 -1.08 -0.04 -0.05 -0.04 0.89 -0.32 1lhrB1 GLN 268 H -0.17 0.65 -0.12 -0.55 8.47 8.29 1lhrB1 GLN 268 HA -0.07 -0.01 0.43 -0.75 4.36 3.96 1lhrB1 GLN 268 HB2 -0.10 0.16 0.18 -0.04 2.15 2.35 1lhrB1 GLN 268 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.88 1lhrB1 GLN 268 HG2 -0.65 0.12 0.08 -0.04 2.40 1.91 1lhrB1 GLN 268 HG3 -0.27 -0.02 0.01 -0.04 2.39 2.06 1lhrB1 GLN 268 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.89 1lhrB1 GLN 268 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 1lhrB1 ARG 269 H -0.02 0.48 -0.28 -0.55 8.46 8.08 1lhrB1 ARG 269 HA 0.01 0.03 0.48 -0.75 4.34 4.11 1lhrB1 ARG 269 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 1lhrB1 ARG 269 HB3 0.00 0.14 0.15 -0.04 1.80 2.05 1lhrB1 ARG 269 HG2 0.01 -0.06 -0.12 -0.04 1.67 1.46 1lhrB1 ARG 269 HG3 0.01 -0.05 0.07 -0.04 1.67 1.67 1lhrB1 ARG 269 HD2 0.01 0.02 -0.20 -0.04 3.22 3.01 1lhrB1 ARG 269 HD3 0.01 -0.09 -0.10 -0.04 3.22 3.00 1lhrB1 THR 270 H -0.02 0.32 -0.28 -0.55 8.28 7.75 1lhrB1 THR 270 HA 0.05 0.06 0.49 -0.75 4.39 4.25 1lhrB1 THR 270 HB -0.02 0.05 0.18 -0.04 4.32 4.49 1lhrB1 THR 270 HG23 0.25 0.03 -0.23 -0.04 1.22 1.23 1lhrB1 ILE 271 H 0.10 0.71 0.02 -0.55 8.25 8.53 1lhrB1 ILE 271 HA 0.13 0.04 0.38 -0.75 4.18 3.97 1lhrB1 ILE 271 HB 0.27 -0.00 0.04 -0.04 1.89 2.15 1lhrB1 ILE 271 HG12 0.07 -0.04 -0.07 -0.04 1.49 1.41 1lhrB1 ILE 271 HG13 0.04 -0.00 -0.08 -0.04 1.21 1.13 1lhrB1 ILE 271 HG23 0.05 0.03 -0.03 -0.04 0.93 0.94 1lhrB1 ILE 271 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 1lhrB1 LYS 272 H 0.04 0.39 -0.36 -0.55 8.42 7.94 1lhrB1 LYS 272 HA 0.02 0.03 0.46 -0.75 4.32 4.08 1lhrB1 LYS 272 HB2 0.02 0.23 0.21 -0.04 1.87 2.29 1lhrB1 LYS 272 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 1lhrB1 LYS 272 HG2 0.01 -0.06 0.04 -0.04 1.46 1.42 1lhrB1 LYS 272 HG3 0.01 -0.03 0.04 -0.04 1.46 1.45 1lhrB1 LYS 272 HD2 0.02 0.00 -0.00 -0.04 1.69 1.66 1lhrB1 LYS 272 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1lhrB1 LYS 272 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 1lhrB1 LYS 272 HE3 0.00 0.23 -0.05 -0.04 2.99 3.14 1lhrB1 CYS 273 H 0.04 0.47 -0.13 -0.55 8.50 8.32 1lhrB1 CYS 273 HA 0.02 0.01 0.45 -0.75 4.58 4.31 1lhrB1 CYS 273 HB2 0.04 0.15 0.18 -0.04 2.97 3.29 1lhrB1 CYS 273 HB3 0.03 -0.04 0.04 -0.04 2.97 2.96 1lhrB1 ALA 274 H 0.05 0.44 -0.26 -0.55 8.40 8.08 1lhrB1 ALA 274 HA 0.03 0.06 0.48 -0.75 4.34 4.15 1lhrB1 ALA 274 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1lhrB1 LYS 275 H 0.02 0.50 -0.14 -0.55 8.42 8.25 1lhrB1 LYS 275 HA -0.00 0.11 0.45 -0.75 4.32 4.12 1lhrB1 LYS 275 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1lhrB1 LYS 275 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.70 1lhrB1 LYS 275 HG2 -0.01 0.01 0.04 -0.04 1.46 1.47 1lhrB1 LYS 275 HG3 0.01 0.11 0.11 -0.04 1.46 1.65 1lhrB1 LYS 275 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1lhrB1 LYS 275 HD3 0.00 -0.05 0.01 -0.04 1.68 1.59 1lhrB1 LYS 275 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1lhrB1 LYS 275 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lhrB1 ALA 276 H 0.01 0.37 -0.26 -0.55 8.40 7.98 1lhrB1 ALA 276 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1lhrB1 ALA 276 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1lhrB1 LYS 277 H 0.01 0.39 -0.30 -0.55 8.42 7.98 1lhrB1 LYS 277 HA 0.01 0.05 0.57 -0.75 4.32 4.20 1lhrB1 LYS 277 HB2 0.02 0.16 0.19 -0.04 1.87 2.19 1lhrB1 LYS 277 HB3 0.02 -0.10 0.06 -0.04 1.79 1.72 1lhrB1 LYS 277 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1lhrB1 LYS 277 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1lhrB1 LYS 277 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1lhrB1 LYS 277 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1lhrB1 LYS 277 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1lhrB1 LYS 277 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1lhrB1 SER 278 H 0.00 0.33 -0.37 -0.55 8.46 7.88 1lhrB1 SER 278 HA 0.00 0.10 0.86 -0.75 4.49 4.69 1lhrB1 SER 278 HB2 -0.01 -0.06 -0.08 -0.04 3.95 3.75 1lhrB1 SER 278 HB3 -0.01 -0.18 -0.02 -0.04 3.93 3.68 1lhrB1 GLY 279 H 0.00 0.19 -0.29 -0.55 8.43 7.78 1lhrB1 GLY 279 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1lhrB1 GLY 279 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 1lhrB1 GLU 280 H -0.00 0.06 0.16 -0.55 8.60 8.27 1lhrB1 GLU 280 HA -0.00 0.14 0.55 -0.75 4.29 4.23 1lhrB1 GLU 280 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 1lhrB1 GLU 280 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 1lhrB1 GLU 280 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1lhrB1 GLU 280 HG3 -0.00 0.04 -0.42 -0.04 2.34 1.92 1lhrB1 GLY 281 H -0.00 0.15 0.10 -0.55 8.43 8.13 1lhrB1 GLY 281 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1lhrB1 GLY 281 HA3 -0.01 0.09 0.58 -0.51 4.01 4.16 1lhrB1 VAL 282 H -0.01 0.33 -0.77 -0.55 8.24 7.25 1lhrB1 VAL 282 HA -0.01 -0.07 0.34 -0.75 4.13 3.64 1lhrB1 VAL 282 HB -0.01 0.34 -0.08 -0.04 2.12 2.33 1lhrB1 VAL 282 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1lhrB1 VAL 282 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 1lhrB1 LYS 283 H -0.02 0.03 0.15 -0.55 8.42 8.03 1lhrB1 LYS 283 HA -0.03 0.16 0.61 -0.75 4.32 4.30 1lhrB1 LYS 283 HB2 -0.03 -0.08 0.16 -0.04 1.87 1.88 1lhrB1 LYS 283 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 1lhrB1 LYS 283 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.35 1lhrB1 LYS 283 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 1lhrB1 LYS 283 HD2 -0.03 0.13 -0.12 -0.04 1.69 1.63 1lhrB1 LYS 283 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1lhrB1 LYS 283 HE2 -0.04 0.03 0.02 -0.04 2.99 2.97 1lhrB1 LYS 283 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1lhrB1 PRO 284 HA -0.03 0.03 0.38 -0.51 4.44 4.32 1lhrB1 PRO 284 HB2 -0.07 -0.06 -0.07 -0.04 2.28 2.04 1lhrB1 PRO 284 HB3 -0.03 0.03 -0.10 -0.04 2.02 1.88 1lhrB1 PRO 284 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.88 1lhrB1 PRO 284 HG3 -0.02 0.17 -0.18 -0.04 2.03 1.96 1lhrB1 PRO 284 HD2 -0.06 0.03 0.17 -0.04 3.68 3.78 1lhrB1 PRO 284 HD3 -0.03 0.28 0.26 -0.04 3.65 4.12 1lhrB1 SER 285 H -0.04 0.09 0.17 -0.55 8.46 8.14 1lhrB1 SER 285 HA -0.08 0.26 0.70 -0.75 4.49 4.63 1lhrB1 SER 285 HB2 -0.07 0.01 0.15 -0.04 3.95 4.00 1lhrB1 SER 285 HB3 -0.04 0.15 0.12 -0.04 3.93 4.11 1lhrB1 PRO 286 HA -0.13 0.12 0.32 -0.51 4.44 4.24 1lhrB1 PRO 286 HB2 -0.69 -0.04 -0.08 -0.04 2.28 1.43 1lhrB1 PRO 286 HB3 -0.22 -0.04 -0.07 -0.04 2.02 1.65 1lhrB1 PRO 286 HG2 -0.14 0.22 0.02 -0.04 2.03 2.08 1lhrB1 PRO 286 HG3 -0.11 0.08 0.05 -0.04 2.03 2.01 1lhrB1 PRO 286 HD2 -0.15 0.06 0.20 -0.04 3.68 3.74 1lhrB1 PRO 286 HD3 -0.10 0.24 0.23 -0.04 3.65 3.97 1lhrB1 ALA 287 H -0.26 0.11 -0.32 -0.55 8.40 7.38 1lhrB1 ALA 287 HA -0.02 0.04 0.41 -0.75 4.34 4.02 1lhrB1 ALA 287 HB3 0.07 0.01 0.03 -0.04 1.41 1.49 1lhrB1 GLN 288 H -0.04 0.18 -0.23 -0.55 8.47 7.83 1lhrB1 GLN 288 HA 0.04 0.13 0.56 -0.75 4.36 4.33 1lhrB1 GLN 288 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.18 1lhrB1 GLN 288 HB3 0.01 0.07 0.11 -0.04 2.02 2.18 1lhrB1 GLN 288 HG2 0.01 0.08 -0.03 -0.04 2.40 2.42 1lhrB1 GLN 288 HG3 0.00 -0.16 -0.03 -0.04 2.39 2.16 1lhrB1 GLN 288 HE21 -0.00 0.05 -0.08 -0.04 6.97 6.89 1lhrB1 GLN 288 HE22 0.01 0.09 -0.28 -0.04 7.69 7.47 1lhrB1 LEU 289 H -0.01 0.23 -0.42 -0.55 8.37 7.61 1lhrB1 LEU 289 HA 0.09 0.22 0.61 -0.75 4.35 4.51 1lhrB1 LEU 289 HB2 -0.05 -0.01 -0.05 -0.04 1.64 1.49 1lhrB1 LEU 289 HB3 -0.04 -0.10 0.03 -0.04 1.64 1.49 1lhrB1 LEU 289 HG -0.07 0.01 -0.35 -0.04 1.64 1.19 1lhrB1 LEU 289 HD13 -0.23 -0.00 -0.19 -0.04 0.93 0.47 1lhrB1 LEU 289 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 1lhrB1 GLU 290 H 0.11 0.23 -0.46 -0.55 8.60 7.93 1lhrB1 GLU 290 HA 0.23 -0.11 0.46 -0.75 4.29 4.12 1lhrB1 GLU 290 HB2 0.17 0.13 0.06 -0.04 2.09 2.41 1lhrB1 GLU 290 HB3 0.28 -0.06 0.02 -0.04 1.99 2.18 1lhrB1 GLU 290 HG2 0.20 0.18 0.11 -0.04 2.34 2.80 1lhrB1 GLU 290 HG3 0.19 -0.00 0.07 -0.04 2.34 2.56 1lhrB1 LEU 291 H 0.22 0.02 0.22 -0.55 8.37 8.29 1lhrB1 LEU 291 HA 0.05 0.09 0.32 -0.75 4.35 4.06 1lhrB1 LEU 291 HB2 0.03 -0.08 0.10 -0.04 1.64 1.64 1lhrB1 LEU 291 HB3 -0.07 0.03 -0.08 -0.04 1.64 1.48 1lhrB1 LEU 291 HG 0.11 0.05 0.17 -0.04 1.64 1.93 1lhrB1 LEU 291 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1lhrB1 LEU 291 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 1lhrB1 ARG 292 H -0.02 0.21 0.05 -0.55 8.46 8.15 1lhrB1 ARG 292 HA -0.04 0.12 0.61 -0.75 4.34 4.28 1lhrB1 ARG 292 HB2 -0.01 0.04 0.07 -0.04 1.90 1.96 1lhrB1 ARG 292 HB3 -0.01 -0.08 0.07 -0.04 1.80 1.74 1lhrB1 ARG 292 HG2 0.04 0.10 -0.01 -0.04 1.67 1.76 1lhrB1 ARG 292 HG3 0.03 0.09 -0.05 -0.04 1.67 1.70 1lhrB1 ARG 292 HD2 0.02 -0.10 -0.00 -0.04 3.22 3.10 1lhrB1 ARG 292 HD3 0.05 0.04 -0.08 -0.04 3.22 3.18 1lhrB1 MET 293 H -0.43 0.48 -0.33 -0.55 8.47 7.64 1lhrB1 MET 293 HA -0.15 0.10 0.27 -0.75 4.52 3.99 1lhrB1 MET 293 HB2 -1.01 0.02 -0.02 -0.04 2.15 1.10 1lhrB1 MET 293 HB3 -0.91 -0.08 0.09 -0.04 2.03 1.09 1lhrB1 MET 293 HG2 -0.26 0.05 -0.06 -0.04 2.63 2.31 1lhrB1 MET 293 HG3 -0.06 0.01 -0.27 -0.04 2.56 2.20 1lhrB1 MET 293 HE3 -0.13 -0.02 -0.04 -0.04 2.10 1.87 1lhrB1 VAL 294 H -0.31 0.14 -0.02 -0.55 8.24 7.50 1lhrB1 VAL 294 HA -0.37 0.11 0.38 -0.75 4.13 3.50 1lhrB1 VAL 294 HB -0.13 -0.02 0.08 -0.04 2.12 2.01 1lhrB1 VAL 294 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 1lhrB1 VAL 294 HG23 -0.38 0.01 0.04 -0.04 0.95 0.58 1lhrB1 GLN 295 H -0.05 0.10 -0.39 -0.55 8.47 7.58 1lhrB1 GLN 295 HA 0.01 0.12 0.50 -0.75 4.36 4.24 1lhrB1 GLN 295 HB2 -0.00 0.08 -0.02 -0.04 2.15 2.16 1lhrB1 GLN 295 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1lhrB1 GLN 295 HG2 0.00 0.05 0.00 -0.04 2.40 2.41 1lhrB1 GLN 295 HG3 -0.00 0.00 -0.06 -0.04 2.39 2.29 1lhrB1 GLN 295 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1lhrB1 GLN 295 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 1lhrB1 SER 296 H 0.02 0.41 -0.55 -0.55 8.46 7.80 1lhrB1 SER 296 HA 0.04 0.14 0.79 -0.75 4.49 4.71 1lhrB1 SER 296 HB2 0.04 0.16 0.09 -0.04 3.95 4.19 1lhrB1 SER 296 HB3 0.05 -0.10 0.08 -0.04 3.93 3.93 1lhrB1 LYS 297 H 0.12 0.33 -0.28 -0.55 8.42 8.04 1lhrB1 LYS 297 HA 0.17 0.06 0.29 -0.75 4.32 4.09 1lhrB1 LYS 297 HB2 0.28 0.11 0.14 -0.04 1.87 2.37 1lhrB1 LYS 297 HB3 0.11 -0.06 0.09 -0.04 1.79 1.89 1lhrB1 LYS 297 HG2 0.05 0.01 -0.30 -0.04 1.46 1.18 1lhrB1 LYS 297 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 1lhrB1 LYS 297 HD2 0.07 0.03 -0.03 -0.04 1.69 1.73 1lhrB1 LYS 297 HD3 0.21 -0.01 0.01 -0.04 1.68 1.85 1lhrB1 LYS 297 HE2 0.09 -0.00 0.01 -0.04 2.99 3.04 1lhrB1 LYS 297 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.96 1lhrB1 LYS 298 H 0.05 0.13 -0.19 -0.55 8.42 7.86 1lhrB1 LYS 298 HA 0.04 0.10 0.38 -0.75 4.32 4.08 1lhrB1 LYS 298 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1lhrB1 LYS 298 HB3 0.00 0.06 -0.08 -0.04 1.79 1.73 1lhrB1 LYS 298 HG2 0.01 0.00 0.00 -0.04 1.46 1.44 1lhrB1 LYS 298 HG3 0.02 0.04 0.03 -0.04 1.46 1.52 1lhrB1 LYS 298 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1lhrB1 LYS 298 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 1lhrB1 LYS 298 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1lhrB1 LYS 298 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1lhrB1 ASP 299 H 0.03 0.14 -0.31 -0.55 8.40 7.71 1lhrB1 ASP 299 HA -0.03 0.10 0.31 -0.75 4.63 4.25 1lhrB1 ASP 299 HB2 0.04 0.11 0.08 -0.04 2.71 2.90 1lhrB1 ASP 299 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.68 1lhrB1 ILE 300 H 0.07 0.43 -0.25 -0.55 8.25 7.95 1lhrB1 ILE 300 HA 0.15 0.02 0.44 -0.75 4.18 4.04 1lhrB1 ILE 300 HB 0.04 0.10 0.04 -0.04 1.89 2.03 1lhrB1 ILE 300 HG12 0.08 -0.05 -0.07 -0.04 1.49 1.41 1lhrB1 ILE 300 HG13 0.09 0.03 -0.09 -0.04 1.21 1.19 1lhrB1 ILE 300 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1lhrB1 ILE 300 HD13 0.11 -0.04 -0.16 -0.04 0.88 0.75 1lhrB1 GLU 301 H 0.07 0.36 -0.15 -0.55 8.60 8.33 1lhrB1 GLU 301 HA 0.09 0.07 0.40 -0.75 4.29 4.10 1lhrB1 GLU 301 HB2 0.05 -0.01 0.13 -0.04 2.09 2.22 1lhrB1 GLU 301 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.96 1lhrB1 GLU 301 HG2 -0.03 0.13 -0.05 -0.04 2.34 2.35 1lhrB1 GLU 301 HG3 -0.00 0.12 0.02 -0.04 2.34 2.43 1lhrB1 SER 302 H 0.10 0.47 -0.20 -0.55 8.46 8.28 1lhrB1 SER 302 HA 0.17 0.18 0.71 -0.75 4.49 4.80 1lhrB1 SER 302 HB2 0.09 -0.00 -0.17 -0.04 3.95 3.83 1lhrB1 SER 302 HB3 0.05 -0.05 0.13 -0.04 3.93 4.00 1lhrB1 PRO 303 HA 0.00 -0.02 0.62 -0.51 4.44 4.54 1lhrB1 PRO 303 HB2 0.15 -0.08 -0.16 -0.04 2.28 2.16 1lhrB1 PRO 303 HB3 0.17 0.20 0.11 -0.04 2.02 2.46 1lhrB1 PRO 303 HG2 -0.18 -0.11 0.05 -0.04 2.03 1.74 1lhrB1 PRO 303 HG3 -0.06 0.13 0.08 -0.04 2.03 2.14 1lhrB1 PRO 303 HD2 -0.02 0.06 0.04 -0.04 3.68 3.71 1lhrB1 PRO 303 HD3 0.26 0.28 -0.24 -0.04 3.65 3.92 1lhrB1 GLU 304 H -0.04 0.08 0.15 -0.55 8.60 8.24 1lhrB1 GLU 304 HA 0.00 0.08 0.55 -0.75 4.29 4.17 1lhrB1 GLU 304 HB2 0.07 -0.05 0.09 -0.04 2.09 2.17 1lhrB1 GLU 304 HB3 0.05 0.05 -0.03 -0.04 1.99 2.02 1lhrB1 GLU 304 HG2 -0.07 0.04 0.04 -0.04 2.34 2.30 1lhrB1 GLU 304 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 1lhrB1 ILE 305 H -0.02 0.12 0.13 -0.55 8.25 7.93 1lhrB1 ILE 305 HA -0.05 0.07 0.46 -0.75 4.18 3.91 1lhrB1 ILE 305 HB -0.05 -0.02 0.09 -0.04 1.89 1.86 1lhrB1 ILE 305 HG12 -0.08 0.03 0.08 -0.04 1.49 1.48 1lhrB1 ILE 305 HG13 -0.10 -0.02 0.01 -0.04 1.21 1.05 1lhrB1 ILE 305 HG23 -0.08 -0.03 -0.07 -0.04 0.93 0.72 1lhrB1 ILE 305 HD13 -0.16 0.02 -0.19 -0.04 0.88 0.51 1lhrB1 VAL 306 H -0.10 0.09 0.22 -0.55 8.24 7.89 1lhrB1 VAL 306 HA -0.08 0.19 0.78 -0.75 4.13 4.27 1lhrB1 VAL 306 HB -0.29 -0.04 0.15 -0.04 2.12 1.90 1lhrB1 VAL 306 HG13 -0.04 0.05 -0.27 -0.04 0.97 0.66 1lhrB1 VAL 306 HG23 -0.48 -0.00 -0.05 -0.04 0.95 0.37 1lhrB1 VAL 307 H -0.08 0.15 0.12 -0.55 8.24 7.88 1lhrB1 VAL 307 HA -0.05 0.19 0.80 -0.75 4.13 4.31 1lhrB1 VAL 307 HB -0.04 -0.03 -0.02 -0.04 2.12 1.98 1lhrB1 VAL 307 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 1lhrB1 VAL 307 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 1lhrB1 GLN 308 H -0.04 0.21 0.12 -0.55 8.47 8.22 1lhrB1 GLN 308 HA -0.04 0.15 0.90 -0.75 4.36 4.61 1lhrB1 GLN 308 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 1lhrB1 GLN 308 HB3 -0.03 0.03 -0.10 -0.04 2.02 1.88 1lhrB1 GLN 308 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.29 1lhrB1 GLN 308 HG3 -0.04 0.04 0.04 -0.04 2.39 2.39 1lhrB1 GLN 308 HE21 -0.05 0.01 -0.08 -0.04 6.97 6.82 1lhrB1 GLN 308 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.58 1lhrB1 ALA 309 H -0.03 0.14 0.12 -0.55 8.40 8.08 1lhrB1 ALA 309 HA -0.01 0.21 0.73 -0.75 4.34 4.52 1lhrB1 ALA 309 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 1lhrB1 THR 310 H -0.01 0.67 0.36 -0.55 8.28 8.74 1lhrB1 THR 310 HA -0.02 0.14 0.79 -0.75 4.39 4.55 1lhrB1 THR 310 HB -0.01 -0.10 0.15 -0.04 4.32 4.32 1lhrB1 THR 310 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.05 1lhrB1 VAL 311 H -0.01 0.17 0.16 -0.55 8.24 8.01 1lhrB1 VAL 311 HA -0.00 0.17 0.81 -0.75 4.13 4.35 1lhrB1 VAL 311 HB -0.01 -0.03 0.17 -0.04 2.12 2.21 1lhrB1 VAL 311 HG13 -0.00 0.07 0.03 -0.04 0.97 1.02 1lhrB1 VAL 311 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1lhrB1 LEU 312 H 0.00 0.50 0.15 -0.55 8.37 8.48 1lhrB1 LEU 312 HA -0.00 0.17 0.55 -0.75 4.35 4.31 1lhrB1 LEU 312 HB2 0.01 0.02 -0.11 -0.04 1.64 1.52 1lhrB1 LEU 312 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1lhrB1 LEU 312 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 1lhrB1 LEU 312 HD13 -0.00 0.05 -0.29 -0.04 0.93 0.65 1lhrB1 LEU 312 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67