============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 17.944 38.187 67.074 -99.200 -91.000 PHE 11 1.000 14.992 38.439 75.611 -99.200 -91.000 PHE 20 1.000 9.911 44.628 73.979 -99.200 -91.000 TYR 25 0.840 5.715 43.772 80.693 -99.200 -91.000 TYR 46 0.840 16.946 41.854 65.483 -99.200 -91.000 HIS 51 0.900 17.828 39.650 51.150 -99.200 -91.000 TRP 53 1.040 11.223 34.661 49.412 -99.200 -91.000 TRP6 53 1.020 9.821 35.189 47.579 -99.200 -91.000 PHE 63 1.000 14.344 30.303 59.135 -99.200 -91.000 PHE 67 1.000 12.421 30.217 70.252 -99.200 -91.000 PHE 69 1.000 8.425 27.998 75.024 -99.200 -91.000 TYR 77 0.840 -8.675 20.136 84.788 -99.200 -91.000 PHE 83 1.000 6.692 31.385 72.920 -99.200 -91.000 PHE 85 1.000 10.837 32.247 65.242 -99.200 -91.000 PHE 86 1.000 5.177 36.993 64.513 -99.200 -91.000 TYR 100 0.840 -8.454 32.711 65.658 -99.200 -91.000 PHE 104 1.000 -1.392 31.748 61.314 -99.200 -91.000 TYR 109 0.840 -3.394 28.622 52.232 -99.200 -91.000 PHE 120 1.000 7.045 26.032 70.251 -99.200 -91.000 PHE 123 1.000 -8.793 26.437 75.500 -99.200 -91.000 TYR 124 0.840 -10.076 19.856 71.383 -99.200 -91.000 TRP 128 1.040 -8.183 26.109 65.576 -99.200 -91.000 TRP6 128 1.020 -9.731 27.885 65.704 -99.200 -91.000 HIS 136 0.900 -1.754 20.670 69.316 -99.200 -91.000 TRP 152 1.040 5.467 20.140 74.331 -99.200 -91.000 TRP6 152 1.020 3.814 21.823 74.414 -99.200 -91.000 PHE 166 1.000 12.901 26.751 54.768 -99.200 -91.000 TYR 179 0.840 9.331 21.324 78.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lgbA1 THR 1 HA 0.03 -0.09 0.21 -0.75 4.39 3.78 1lgbA1 THR 1 HB 0.02 -0.04 0.03 -0.04 4.32 4.30 1lgbA1 THR 1 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 1lgbA1 GLU 2 H 0.02 0.11 0.11 -0.55 8.60 8.29 1lgbA1 GLU 2 HA 0.06 0.09 0.62 -0.75 4.29 4.30 1lgbA1 GLU 2 HB2 -0.13 0.04 0.10 -0.04 2.09 2.05 1lgbA1 GLU 2 HB3 0.12 -0.02 0.06 -0.04 1.99 2.11 1lgbA1 GLU 2 HG2 0.09 -0.04 0.03 -0.04 2.34 2.39 1lgbA1 GLU 2 HG3 0.33 0.01 0.00 -0.04 2.34 2.65 1lgbA1 THR 3 H 0.03 0.20 0.11 -0.55 8.28 8.07 1lgbA1 THR 3 HA 0.02 0.11 0.71 -0.75 4.39 4.48 1lgbA1 THR 3 HB 0.03 0.01 -0.07 -0.04 4.32 4.25 1lgbA1 THR 3 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.02 1lgbA1 THR 4 H 0.04 0.25 0.16 -0.55 8.28 8.18 1lgbA1 THR 4 HA 0.06 0.20 0.97 -0.75 4.39 4.87 1lgbA1 THR 4 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1lgbA1 THR 4 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 1lgbA1 SER 5 H 0.14 0.28 0.15 -0.55 8.46 8.48 1lgbA1 SER 5 HA 0.22 0.12 0.72 -0.75 4.49 4.80 1lgbA1 SER 5 HB2 0.09 -0.02 -0.01 -0.04 3.95 3.97 1lgbA1 SER 5 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 1lgbA1 PHE 6 H 0.24 0.32 0.22 -0.55 8.34 8.56 1lgbA1 PHE 6 HA 0.04 0.14 0.77 -0.75 4.62 4.82 1lgbA1 PHE 6 HB2 -0.09 -0.01 0.06 -0.04 3.15 3.07 1lgbA1 PHE 6 HB3 0.27 0.03 -0.13 -0.04 3.06 3.18 1lgbA1 PHE 6 HD2 -0.03 -0.04 -0.06 -0.04 7.28 7.11 1lgbA1 PHE 6 HE2 0.03 0.02 0.01 -0.04 7.38 7.39 1lgbA1 PHE 6 HZ 0.06 0.02 0.03 -0.04 7.32 7.39 1lgbA1 SER 7 H -0.01 0.23 0.07 -0.55 8.46 8.20 1lgbA1 SER 7 HA -0.34 0.16 0.86 -0.75 4.49 4.42 1lgbA1 SER 7 HB2 -0.10 0.03 0.00 -0.04 3.95 3.84 1lgbA1 SER 7 HB3 -0.11 0.06 -0.09 -0.04 3.93 3.74 1lgbA1 ILE 8 H -0.26 0.25 0.12 -0.55 8.25 7.81 1lgbA1 ILE 8 HA -0.19 0.11 0.89 -0.75 4.18 4.23 1lgbA1 ILE 8 HB -0.26 0.05 0.08 -0.04 1.89 1.72 1lgbA1 ILE 8 HG12 -0.12 0.01 -0.06 -0.04 1.49 1.28 1lgbA1 ILE 8 HG13 0.08 -0.06 -0.19 -0.04 1.21 0.99 1lgbA1 ILE 8 HG23 -1.03 -0.00 -0.29 -0.04 0.93 -0.44 1lgbA1 ILE 8 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 1lgbA1 THR 9 H -0.20 0.05 0.14 -0.55 8.28 7.72 1lgbA1 THR 9 HA -0.12 0.26 0.99 -0.75 4.39 4.77 1lgbA1 THR 9 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 1lgbA1 THR 9 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1lgbA1 LYS 10 H -0.17 0.03 0.05 -0.55 8.42 7.78 1lgbA1 LYS 10 HA 0.02 0.43 1.02 -0.75 4.32 5.04 1lgbA1 LYS 10 HB2 -0.02 -0.07 0.19 -0.04 1.87 1.93 1lgbA1 LYS 10 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 1lgbA1 LYS 10 HG2 0.01 0.18 -0.14 -0.04 1.46 1.46 1lgbA1 LYS 10 HG3 -0.03 -0.13 -0.24 -0.04 1.46 1.03 1lgbA1 LYS 10 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1lgbA1 LYS 10 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1lgbA1 LYS 10 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1lgbA1 LYS 10 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1lgbA1 PHE 11 H 0.20 0.33 -0.19 -0.55 8.34 8.13 1lgbA1 PHE 11 HA 0.06 -0.01 0.33 -0.75 4.62 4.24 1lgbA1 PHE 11 HB2 0.05 -0.10 -0.28 -0.04 3.15 2.78 1lgbA1 PHE 11 HB3 0.11 0.09 -0.16 -0.04 3.06 3.06 1lgbA1 PHE 11 HD2 0.07 0.12 -0.04 -0.04 7.28 7.38 1lgbA1 PHE 11 HE2 0.04 0.07 -0.03 -0.04 7.38 7.41 1lgbA1 PHE 11 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 1lgbA1 GLY 12 H 0.07 0.15 0.36 -0.55 8.43 8.47 1lgbA1 GLY 12 HA2 0.07 0.09 0.40 -0.51 4.01 4.06 1lgbA1 GLY 12 HA3 0.06 -0.04 0.38 -0.51 4.01 3.89 1lgbA1 PRO 13 HA 0.03 0.11 0.27 -0.51 4.44 4.34 1lgbA1 PRO 13 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1lgbA1 PRO 13 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1lgbA1 PRO 13 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1lgbA1 PRO 13 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 1lgbA1 PRO 13 HD2 0.04 0.04 0.25 -0.04 3.68 3.97 1lgbA1 PRO 13 HD3 0.04 0.16 0.20 -0.04 3.65 4.02 1lgbA1 ASP 14 H 0.05 -0.08 -0.42 -0.55 8.40 7.41 1lgbA1 ASP 14 HA 0.04 0.21 0.72 -0.75 4.63 4.85 1lgbA1 ASP 14 HB2 0.04 -0.03 0.01 -0.04 2.71 2.69 1lgbA1 ASP 14 HB3 0.05 -0.08 0.01 -0.04 2.70 2.64 1lgbA1 GLN 15 H 0.09 -0.09 -0.09 -0.55 8.47 7.84 1lgbA1 GLN 15 HA 0.11 -0.09 0.32 -0.75 4.36 3.95 1lgbA1 GLN 15 HB2 0.23 0.30 -0.09 -0.04 2.15 2.55 1lgbA1 GLN 15 HB3 0.46 0.08 -0.10 -0.04 2.02 2.41 1lgbA1 GLN 15 HG2 0.44 -0.03 -0.14 -0.04 2.40 2.63 1lgbA1 GLN 15 HG3 0.24 -0.00 -0.25 -0.04 2.39 2.34 1lgbA1 GLN 15 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 1lgbA1 GLN 15 HE22 0.08 -0.03 -0.08 -0.04 7.69 7.62 1lgbA1 PRO 16 HA 0.09 0.22 0.51 -0.51 4.44 4.76 1lgbA1 PRO 16 HB2 0.04 -0.03 0.04 -0.04 2.28 2.29 1lgbA1 PRO 16 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 1lgbA1 PRO 16 HG2 0.04 0.01 0.00 -0.04 2.03 2.05 1lgbA1 PRO 16 HG3 0.06 0.13 -0.11 -0.04 2.03 2.07 1lgbA1 PRO 16 HD2 0.05 0.03 0.14 -0.04 3.68 3.86 1lgbA1 PRO 16 HD3 0.07 -0.01 -0.08 -0.04 3.65 3.59 1lgbA1 ASN 17 H 0.02 0.06 -0.06 -0.55 8.53 8.00 1lgbA1 ASN 17 HA 0.03 0.17 0.60 -0.75 4.76 4.81 1lgbA1 ASN 17 HB2 -0.12 -0.02 0.21 -0.04 2.88 2.91 1lgbA1 ASN 17 HB3 -0.00 0.01 0.11 -0.04 2.79 2.87 1lgbA1 ASN 17 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.92 1lgbA1 ASN 17 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 1lgbA1 LEU 18 H -0.02 0.61 -0.68 -0.55 8.37 7.73 1lgbA1 LEU 18 HA -0.10 -0.08 0.42 -0.75 4.35 3.84 1lgbA1 LEU 18 HB2 -0.20 0.00 -0.29 -0.04 1.64 1.11 1lgbA1 LEU 18 HB3 -0.63 0.08 -0.15 -0.04 1.64 0.90 1lgbA1 LEU 18 HG -0.18 -0.06 -0.01 -0.04 1.64 1.35 1lgbA1 LEU 18 HD13 -0.05 0.04 -0.22 -0.04 0.93 0.67 1lgbA1 LEU 18 HD23 -0.11 -0.00 -0.17 -0.04 0.89 0.56 1lgbA1 ILE 19 H -0.26 0.20 -0.05 -0.55 8.25 7.59 1lgbA1 ILE 19 HA -0.05 0.17 0.79 -0.75 4.18 4.34 1lgbA1 ILE 19 HB -0.06 0.18 0.15 -0.04 1.89 2.13 1lgbA1 ILE 19 HG12 -0.01 0.02 0.08 -0.04 1.49 1.54 1lgbA1 ILE 19 HG13 -0.03 -0.09 -0.35 -0.04 1.21 0.70 1lgbA1 ILE 19 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1lgbA1 ILE 19 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1lgbA1 PHE 20 H 0.15 0.25 0.15 -0.55 8.34 8.33 1lgbA1 PHE 20 HA 0.04 0.13 0.94 -0.75 4.62 4.97 1lgbA1 PHE 20 HB2 0.05 -0.06 0.17 -0.04 3.15 3.27 1lgbA1 PHE 20 HB3 0.07 0.45 0.08 -0.04 3.06 3.62 1lgbA1 PHE 20 HD2 0.04 0.03 -0.20 -0.04 7.28 7.12 1lgbA1 PHE 20 HE2 0.02 0.12 -0.17 -0.04 7.38 7.30 1lgbA1 PHE 20 HZ 0.09 -0.08 -0.19 -0.04 7.32 7.10 1lgbA1 GLN 21 H 0.13 0.81 0.30 -0.55 8.47 9.16 1lgbA1 GLN 21 HA 0.09 0.16 0.81 -0.75 4.36 4.66 1lgbA1 GLN 21 HB2 0.04 -0.06 0.06 -0.04 2.15 2.15 1lgbA1 GLN 21 HB3 0.05 0.05 -0.11 -0.04 2.02 1.97 1lgbA1 GLN 21 HG2 0.05 0.07 -0.12 -0.04 2.40 2.35 1lgbA1 GLN 21 HG3 0.03 -0.07 -0.13 -0.04 2.39 2.18 1lgbA1 GLN 21 HE21 0.01 0.24 0.08 -0.04 6.97 7.25 1lgbA1 GLN 21 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1lgbA1 GLY 22 H 0.05 0.16 0.14 -0.55 8.43 8.24 1lgbA1 GLY 22 HA2 0.04 -0.03 0.38 -0.51 4.01 3.88 1lgbA1 GLY 22 HA3 0.05 0.10 0.75 -0.51 4.01 4.39 1lgbA1 ASP 23 H 0.08 0.43 0.33 -0.55 8.40 8.70 1lgbA1 ASP 23 HA 0.06 0.13 0.84 -0.75 4.63 4.92 1lgbA1 ASP 23 HB2 0.11 0.01 0.26 -0.04 2.71 3.05 1lgbA1 ASP 23 HB3 0.13 -0.06 0.07 -0.04 2.70 2.80 1lgbA1 GLY 24 H 0.15 0.22 0.17 -0.55 8.43 8.42 1lgbA1 GLY 24 HA2 0.09 0.13 0.41 -0.51 4.01 4.13 1lgbA1 GLY 24 HA3 0.19 -0.08 0.32 -0.51 4.01 3.93 1lgbA1 TYR 25 H -0.35 0.41 0.30 -0.55 8.29 8.10 1lgbA1 TYR 25 HA -1.02 0.13 0.68 -0.75 4.56 3.59 1lgbA1 TYR 25 HB2 -0.28 0.01 0.10 -0.04 3.06 2.85 1lgbA1 TYR 25 HB3 -0.24 0.15 -0.16 -0.04 2.98 2.69 1lgbA1 TYR 25 HD2 -0.07 0.12 -0.34 -0.04 7.15 6.81 1lgbA1 TYR 25 HE2 -0.02 -0.07 -0.16 -0.04 6.85 6.56 1lgbA1 THR 26 H -0.31 0.18 0.10 -0.55 8.28 7.70 1lgbA1 THR 26 HA -0.09 0.10 0.65 -0.75 4.39 4.30 1lgbA1 THR 26 HB 0.07 0.13 -0.21 -0.04 4.32 4.26 1lgbA1 THR 26 HG23 0.25 -0.01 -0.26 -0.04 1.22 1.16 1lgbA1 THR 27 H 0.00 0.28 0.14 -0.55 8.28 8.15 1lgbA1 THR 27 HA 0.05 0.12 0.52 -0.75 4.39 4.32 1lgbA1 THR 27 HB -0.14 0.11 -0.31 -0.04 4.32 3.94 1lgbA1 THR 27 HG23 -0.06 0.10 -0.16 -0.04 1.22 1.07 1lgbA1 LYS 28 H 0.02 0.17 0.07 -0.55 8.42 8.12 1lgbA1 LYS 28 HA 0.03 0.05 0.47 -0.75 4.32 4.12 1lgbA1 LYS 28 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1lgbA1 LYS 28 HB3 0.02 0.01 0.18 -0.04 1.79 1.95 1lgbA1 LYS 28 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1lgbA1 LYS 28 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1lgbA1 LYS 28 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1lgbA1 LYS 28 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1lgbA1 LYS 28 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1lgbA1 LYS 28 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1lgbA1 GLU 29 H 0.05 0.31 0.38 -0.55 8.60 8.81 1lgbA1 GLU 29 HA 0.09 0.02 0.10 -0.75 4.29 3.75 1lgbA1 GLU 29 HB2 0.06 0.16 -0.11 -0.04 2.09 2.16 1lgbA1 GLU 29 HB3 0.06 -0.06 0.15 -0.04 1.99 2.10 1lgbA1 GLU 29 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 1lgbA1 GLU 29 HG3 0.03 0.02 -0.16 -0.04 2.34 2.19 1lgbA1 ARG 30 H 0.07 0.05 -0.79 -0.55 8.46 7.25 1lgbA1 ARG 30 HA 0.24 0.08 0.85 -0.75 4.34 4.75 1lgbA1 ARG 30 HB2 0.00 -0.06 -0.20 -0.04 1.90 1.61 1lgbA1 ARG 30 HB3 -0.04 0.07 -0.11 -0.04 1.80 1.68 1lgbA1 ARG 30 HG2 0.08 -0.02 0.02 -0.04 1.67 1.71 1lgbA1 ARG 30 HG3 0.10 0.19 -0.46 -0.04 1.67 1.46 1lgbA1 ARG 30 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.14 1lgbA1 ARG 30 HD3 0.02 0.11 -0.06 -0.04 3.22 3.25 1lgbA1 LEU 31 H -0.61 0.15 0.12 -0.55 8.37 7.49 1lgbA1 LEU 31 HA -0.18 0.16 0.58 -0.75 4.35 4.15 1lgbA1 LEU 31 HB2 -1.62 -0.07 0.03 -0.04 1.64 -0.06 1lgbA1 LEU 31 HB3 -0.55 -0.02 0.01 -0.04 1.64 1.04 1lgbA1 LEU 31 HG 0.27 0.02 -0.17 -0.04 1.64 1.72 1lgbA1 LEU 31 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1lgbA1 LEU 31 HD23 0.09 0.03 -0.28 -0.04 0.89 0.68 1lgbA1 THR 32 H -0.28 1.04 0.34 -0.55 8.28 8.83 1lgbA1 THR 32 HA -0.12 0.14 0.91 -0.75 4.39 4.56 1lgbA1 THR 32 HB -0.30 -0.08 -0.14 -0.04 4.32 3.77 1lgbA1 THR 32 HG23 -0.17 -0.00 -0.20 -0.04 1.22 0.80 1lgbA1 LEU 33 H 0.01 0.13 0.12 -0.55 8.37 8.08 1lgbA1 LEU 33 HA 0.05 0.14 0.84 -0.75 4.35 4.63 1lgbA1 LEU 33 HB2 0.11 -0.01 0.12 -0.04 1.64 1.81 1lgbA1 LEU 33 HB3 0.04 0.09 -0.04 -0.04 1.64 1.69 1lgbA1 LEU 33 HG 0.04 -0.06 -0.32 -0.04 1.64 1.25 1lgbA1 LEU 33 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 1lgbA1 LEU 33 HD23 0.01 0.05 -0.21 -0.04 0.89 0.70 1lgbA1 THR 34 H 0.06 0.19 0.14 -0.55 8.28 8.12 1lgbA1 THR 34 HA 0.08 0.17 0.76 -0.75 4.39 4.65 1lgbA1 THR 34 HB 0.06 0.02 -0.12 -0.04 4.32 4.25 1lgbA1 THR 34 HG23 0.06 0.01 -0.25 -0.04 1.22 1.00 1lgbA1 LYS 35 H 0.09 0.21 -0.01 -0.55 8.42 8.16 1lgbA1 LYS 35 HA 0.06 0.12 0.68 -0.75 4.32 4.42 1lgbA1 LYS 35 HB2 0.17 0.00 0.04 -0.04 1.87 2.04 1lgbA1 LYS 35 HB3 0.08 0.01 0.11 -0.04 1.79 1.95 1lgbA1 LYS 35 HG2 0.07 0.02 -0.04 -0.04 1.46 1.48 1lgbA1 LYS 35 HG3 0.13 0.01 -0.03 -0.04 1.46 1.53 1lgbA1 LYS 35 HD2 0.18 0.02 -0.05 -0.04 1.69 1.80 1lgbA1 LYS 35 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 1lgbA1 LYS 35 HE2 0.08 -0.00 -0.04 -0.04 2.99 2.98 1lgbA1 LYS 35 HE3 0.18 0.00 -0.05 -0.04 2.99 3.08 1lgbA1 ALA 36 H 0.04 0.23 0.09 -0.55 8.40 8.21 1lgbA1 ALA 36 HA 0.03 0.04 0.25 -0.75 4.34 3.91 1lgbA1 ALA 36 HB3 0.02 0.01 0.17 -0.04 1.41 1.58 1lgbA1 VAL 37 H 0.03 0.11 0.17 -0.55 8.24 8.01 1lgbA1 VAL 37 HA 0.01 0.19 0.94 -0.75 4.13 4.52 1lgbA1 VAL 37 HB 0.02 -0.15 0.18 -0.04 2.12 2.13 1lgbA1 VAL 37 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 1lgbA1 VAL 37 HG23 0.03 0.06 -0.08 -0.04 0.95 0.91 1lgbA1 ARG 38 H 0.01 0.17 0.14 -0.55 8.46 8.22 1lgbA1 ARG 38 HA -0.01 0.11 0.84 -0.75 4.34 4.53 1lgbA1 ARG 38 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 1lgbA1 ARG 38 HB3 -0.00 0.01 0.05 -0.04 1.80 1.81 1lgbA1 ARG 38 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1lgbA1 ARG 38 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.55 1lgbA1 ARG 38 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1lgbA1 ARG 38 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 1lgbA1 ASN 39 H -0.00 0.13 0.13 -0.55 8.53 8.24 1lgbA1 ASN 39 HA 0.01 -0.05 0.36 -0.75 4.76 4.33 1lgbA1 ASN 39 HB2 0.01 0.10 -0.23 -0.04 2.88 2.72 1lgbA1 ASN 39 HB3 0.02 0.01 0.17 -0.04 2.79 2.96 1lgbA1 ASN 39 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1lgbA1 ASN 39 HD22 0.02 0.04 -0.00 -0.04 7.74 7.75 1lgbA1 THR 40 H 0.02 0.18 0.04 -0.55 8.28 7.98 1lgbA1 THR 40 HA 0.03 0.20 0.94 -0.75 4.39 4.80 1lgbA1 THR 40 HB 0.03 0.02 -0.31 -0.04 4.32 4.02 1lgbA1 THR 40 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1lgbA1 VAL 41 H 0.03 0.21 0.18 -0.55 8.24 8.11 1lgbA1 VAL 41 HA 0.03 0.14 0.89 -0.75 4.13 4.44 1lgbA1 VAL 41 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 1lgbA1 VAL 41 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 1lgbA1 VAL 41 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 1lgbA1 GLY 42 H 0.03 0.25 0.13 -0.55 8.43 8.29 1lgbA1 GLY 42 HA2 0.07 0.09 1.16 -0.51 4.01 4.81 1lgbA1 GLY 42 HA3 0.06 0.18 0.33 -0.51 4.01 4.08 1lgbA1 ARG 43 H 0.08 0.51 0.27 -0.55 8.46 8.77 1lgbA1 ARG 43 HA 0.04 0.01 0.47 -0.75 4.34 4.12 1lgbA1 ARG 43 HB2 0.14 0.02 -0.08 -0.04 1.90 1.94 1lgbA1 ARG 43 HB3 0.06 0.13 0.11 -0.04 1.80 2.05 1lgbA1 ARG 43 HG2 0.02 -0.15 -0.38 -0.04 1.67 1.12 1lgbA1 ARG 43 HG3 0.03 0.00 -0.09 -0.04 1.67 1.58 1lgbA1 ARG 43 HD2 -0.10 0.10 -0.12 -0.04 3.22 3.06 1lgbA1 ARG 43 HD3 -0.06 -0.10 -0.08 -0.04 3.22 2.94 1lgbA1 ALA 44 H 0.01 0.26 0.17 -0.55 8.40 8.30 1lgbA1 ALA 44 HA -0.10 0.40 0.97 -0.75 4.34 4.86 1lgbA1 ALA 44 HB3 -0.19 -0.03 -0.02 -0.04 1.41 1.13 1lgbA1 LEU 45 H -0.11 0.51 0.19 -0.55 8.37 8.40 1lgbA1 LEU 45 HA -0.09 0.03 0.79 -0.75 4.35 4.33 1lgbA1 LEU 45 HB2 -0.03 0.11 0.01 -0.04 1.64 1.69 1lgbA1 LEU 45 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.58 1lgbA1 LEU 45 HG 0.03 -0.11 -0.14 -0.04 1.64 1.39 1lgbA1 LEU 45 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1lgbA1 LEU 45 HD23 0.27 0.02 -0.18 -0.04 0.89 0.96 1lgbA1 TYR 46 H 0.00 0.09 0.10 -0.55 8.29 7.93 1lgbA1 TYR 46 HA -0.23 0.07 0.49 -0.75 4.56 4.13 1lgbA1 TYR 46 HB2 -0.41 -0.02 0.15 -0.04 3.06 2.74 1lgbA1 TYR 46 HB3 -0.30 0.04 0.04 -0.04 2.98 2.72 1lgbA1 TYR 46 HD2 -0.93 -0.16 0.06 -0.04 7.15 6.08 1lgbA1 TYR 46 HE2 -0.43 -0.05 -0.02 -0.04 6.85 6.32 1lgbA1 SER 47 H 0.37 0.13 -0.17 -0.55 8.46 8.25 1lgbA1 SER 47 HA -0.03 0.21 0.36 -0.75 4.49 4.27 1lgbA1 SER 47 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 1lgbA1 SER 47 HB3 0.03 0.15 -0.02 -0.04 3.93 4.04 1lgbA1 SER 48 H -0.55 0.00 -0.13 -0.55 8.46 7.23 1lgbA1 SER 48 HA -0.17 0.21 0.84 -0.75 4.49 4.61 1lgbA1 SER 48 HB2 -0.51 -0.09 0.05 -0.04 3.95 3.35 1lgbA1 SER 48 HB3 -0.22 0.11 -0.07 -0.04 3.93 3.71 1lgbA1 PRO 49 HA -0.15 0.08 0.48 -0.51 4.44 4.34 1lgbA1 PRO 49 HB2 -0.09 0.00 0.02 -0.04 2.28 2.18 1lgbA1 PRO 49 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 1lgbA1 PRO 49 HG2 -0.09 -0.03 0.08 -0.04 2.03 1.96 1lgbA1 PRO 49 HG3 -0.08 0.01 0.08 -0.04 2.03 2.00 1lgbA1 PRO 49 HD2 -0.11 0.01 0.26 -0.04 3.68 3.80 1lgbA1 PRO 49 HD3 -0.10 0.28 0.23 -0.04 3.65 4.02 1lgbA1 ILE 50 H -0.12 0.15 0.19 -0.55 8.25 7.92 1lgbA1 ILE 50 HA -0.05 0.19 0.87 -0.75 4.18 4.44 1lgbA1 ILE 50 HB -0.06 0.02 -0.00 -0.04 1.89 1.81 1lgbA1 ILE 50 HG12 -0.14 0.02 0.07 -0.04 1.49 1.40 1lgbA1 ILE 50 HG13 -0.10 -0.07 -0.20 -0.04 1.21 0.80 1lgbA1 ILE 50 HG23 -0.13 0.03 -0.09 -0.04 0.93 0.70 1lgbA1 ILE 50 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.60 1lgbA1 HIS 51 H 0.09 0.18 0.07 -0.55 8.41 8.21 1lgbA1 HIS 51 HA -0.11 0.14 1.07 -0.75 4.63 4.98 1lgbA1 HIS 51 HB2 -0.15 -0.00 0.06 -0.04 3.26 3.14 1lgbA1 HIS 51 HB3 -0.10 0.00 -0.02 -0.04 3.20 3.03 1lgbA1 HIS 51 HD2 -0.04 -0.02 0.04 -0.04 6.97 6.91 1lgbA1 HIS 51 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1lgbA1 ILE 52 H -0.00 0.11 0.08 -0.55 8.25 7.89 1lgbA1 ILE 52 HA 0.04 0.13 0.60 -0.75 4.18 4.19 1lgbA1 ILE 52 HB 0.29 -0.04 0.14 -0.04 1.89 2.24 1lgbA1 ILE 52 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.34 1lgbA1 ILE 52 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.13 1lgbA1 ILE 52 HG23 0.26 -0.00 -0.11 -0.04 0.93 1.04 1lgbA1 ILE 52 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.69 1lgbA1 TRP 53 H 0.09 -0.01 0.05 -0.55 7.97 7.56 1lgbA1 TRP 53 HA 0.03 0.52 1.07 -0.75 4.62 5.49 1lgbA1 TRP 53 HB2 0.04 -0.14 -0.05 -0.04 3.23 3.04 1lgbA1 TRP 53 HB3 0.04 -0.00 -0.11 -0.04 3.23 3.12 1lgbA1 TRP 53 HD1 -0.00 -0.13 0.00 -0.04 7.22 7.05 1lgbA1 TRP 53 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 1lgbA1 TRP 53 HE3 0.03 0.01 -0.26 -0.04 7.59 7.33 1lgbA1 TRP 53 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.39 1lgbA1 TRP 53 HZ3 0.01 0.00 -0.05 -0.04 7.13 7.05 1lgbA1 TRP 53 HH2 0.00 0.02 -0.03 -0.04 7.19 7.13 1lgbA1 ASP 54 H 0.40 0.32 0.04 -0.55 8.40 8.60 1lgbA1 ASP 54 HA 0.10 0.15 0.73 -0.75 4.63 4.85 1lgbA1 ASP 54 HB2 0.15 0.20 -0.13 -0.04 2.71 2.90 1lgbA1 ASP 54 HB3 0.14 -0.17 -0.04 -0.04 2.70 2.59 1lgbA1 SER 55 H -0.02 0.24 0.08 -0.55 8.46 8.21 1lgbA1 SER 55 HA 0.25 0.13 0.55 -0.75 4.49 4.67 1lgbA1 SER 55 HB2 0.05 0.07 0.06 -0.04 3.95 4.09 1lgbA1 SER 55 HB3 -0.08 0.04 0.08 -0.04 3.93 3.93 1lgbA1 LYS 56 H 0.03 0.04 -0.03 -0.55 8.42 7.91 1lgbA1 LYS 56 HA 0.03 0.10 0.29 -0.75 4.32 3.98 1lgbA1 LYS 56 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 1lgbA1 LYS 56 HB3 0.03 0.00 -0.03 -0.04 1.79 1.76 1lgbA1 LYS 56 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 1lgbA1 LYS 56 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1lgbA1 LYS 56 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1lgbA1 LYS 56 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1lgbA1 LYS 56 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1lgbA1 LYS 56 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 1lgbA1 THR 57 H 0.10 0.00 -0.94 -0.55 8.28 6.89 1lgbA1 THR 57 HA 0.06 0.16 0.44 -0.75 4.39 4.30 1lgbA1 THR 57 HB 0.06 0.01 0.18 -0.04 4.32 4.52 1lgbA1 THR 57 HG23 0.04 0.06 -0.02 -0.04 1.22 1.26 1lgbA1 GLY 58 H 0.13 0.23 0.01 -0.55 8.43 8.26 1lgbA1 GLY 58 HA2 0.22 0.01 0.36 -0.51 4.01 4.08 1lgbA1 GLY 58 HA3 0.09 -0.02 0.36 -0.51 4.01 3.93 1lgbA1 ASN 59 H 0.16 -0.01 -0.33 -0.55 8.53 7.80 1lgbA1 ASN 59 HA 0.08 0.13 0.85 -0.75 4.76 5.08 1lgbA1 ASN 59 HB2 0.10 -0.12 0.08 -0.04 2.88 2.90 1lgbA1 ASN 59 HB3 0.09 0.07 -0.02 -0.04 2.79 2.89 1lgbA1 ASN 59 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 1lgbA1 ASN 59 HD22 0.05 -0.02 0.01 -0.04 7.74 7.73 1lgbA1 VAL 60 H 0.09 0.17 0.17 -0.55 8.24 8.12 1lgbA1 VAL 60 HA 0.23 0.05 0.66 -0.75 4.13 4.32 1lgbA1 VAL 60 HB 0.25 0.01 0.05 -0.04 2.12 2.39 1lgbA1 VAL 60 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 1lgbA1 VAL 60 HG23 0.08 -0.02 0.09 -0.04 0.95 1.06 1lgbA1 ALA 61 H 0.24 0.01 0.02 -0.55 8.40 8.12 1lgbA1 ALA 61 HA 0.13 0.20 0.95 -0.75 4.34 4.87 1lgbA1 ALA 61 HB3 0.15 0.11 0.14 -0.04 1.41 1.77 1lgbA1 ASN 62 H 0.13 0.27 0.24 -0.55 8.53 8.62 1lgbA1 ASN 62 HA 0.10 0.05 0.71 -0.75 4.76 4.87 1lgbA1 ASN 62 HB2 0.07 0.05 0.18 -0.04 2.88 3.14 1lgbA1 ASN 62 HB3 0.04 0.06 0.07 -0.04 2.79 2.92 1lgbA1 ASN 62 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 1lgbA1 ASN 62 HD22 0.02 0.07 0.05 -0.04 7.74 7.84 1lgbA1 PHE 63 H -0.06 0.33 0.17 -0.55 8.34 8.23 1lgbA1 PHE 63 HA 0.09 0.12 0.54 -0.75 4.62 4.61 1lgbA1 PHE 63 HB2 0.11 0.07 0.08 -0.04 3.15 3.37 1lgbA1 PHE 63 HB3 0.10 0.09 -0.23 -0.04 3.06 2.98 1lgbA1 PHE 63 HD2 0.14 0.07 -0.38 -0.04 7.28 7.07 1lgbA1 PHE 63 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.19 1lgbA1 PHE 63 HZ -0.04 0.02 -0.12 -0.04 7.32 7.14 1lgbA1 VAL 64 H 0.25 0.26 0.24 -0.55 8.24 8.44 1lgbA1 VAL 64 HA 0.13 0.26 1.17 -0.75 4.13 4.93 1lgbA1 VAL 64 HB 0.05 -0.01 -0.07 -0.04 2.12 2.05 1lgbA1 VAL 64 HG13 0.08 -0.00 0.00 -0.04 0.97 1.00 1lgbA1 VAL 64 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 1lgbA1 THR 65 H 0.16 0.45 0.30 -0.55 8.28 8.64 1lgbA1 THR 65 HA 0.13 0.14 0.83 -0.75 4.39 4.74 1lgbA1 THR 65 HB 0.40 0.03 -0.12 -0.04 4.32 4.58 1lgbA1 THR 65 HG23 0.23 0.05 0.04 -0.04 1.22 1.49 1lgbA1 SER 66 H 0.07 0.30 0.23 -0.55 8.46 8.51 1lgbA1 SER 66 HA -0.13 0.25 1.11 -0.75 4.49 4.96 1lgbA1 SER 66 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.83 1lgbA1 SER 66 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 1lgbA1 PHE 67 H -0.37 0.75 0.32 -0.55 8.34 8.48 1lgbA1 PHE 67 HA 0.00 0.07 0.52 -0.75 4.62 4.46 1lgbA1 PHE 67 HB2 0.05 0.01 0.02 -0.04 3.15 3.19 1lgbA1 PHE 67 HB3 -0.02 0.15 0.06 -0.04 3.06 3.21 1lgbA1 PHE 67 HD2 -0.10 -0.02 -0.34 -0.04 7.28 6.79 1lgbA1 PHE 67 HE2 -0.42 -0.00 -0.13 -0.04 7.38 6.79 1lgbA1 PHE 67 HZ -0.04 -0.01 -0.09 -0.04 7.32 7.14 1lgbA1 THR 68 H 0.19 0.20 0.15 -0.55 8.28 8.27 1lgbA1 THR 68 HA 0.06 0.55 1.17 -0.75 4.39 5.41 1lgbA1 THR 68 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 1lgbA1 THR 68 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1lgbA1 PHE 69 H 0.40 0.28 0.19 -0.55 8.34 8.66 1lgbA1 PHE 69 HA -0.02 0.18 0.85 -0.75 4.62 4.88 1lgbA1 PHE 69 HB2 -0.35 -0.01 0.09 -0.04 3.15 2.85 1lgbA1 PHE 69 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.94 1lgbA1 PHE 69 HD2 -0.71 0.05 -0.04 -0.04 7.28 6.54 1lgbA1 PHE 69 HE2 -0.48 -0.02 -0.14 -0.04 7.38 6.70 1lgbA1 PHE 69 HZ -0.37 0.01 -0.13 -0.04 7.32 6.78 1lgbA1 VAL 70 H -0.14 0.24 0.15 -0.55 8.24 7.94 1lgbA1 VAL 70 HA -0.53 0.23 0.68 -0.75 4.13 3.76 1lgbA1 VAL 70 HB -0.12 0.01 -0.22 -0.04 2.12 1.75 1lgbA1 VAL 70 HG13 -0.11 0.05 -0.34 -0.04 0.97 0.53 1lgbA1 VAL 70 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1lgbA1 ILE 71 H -0.22 0.32 -0.04 -0.55 8.25 7.76 1lgbA1 ILE 71 HA 0.03 0.20 0.85 -0.75 4.18 4.51 1lgbA1 ILE 71 HB 0.04 0.01 0.14 -0.04 1.89 2.03 1lgbA1 ILE 71 HG12 0.28 0.03 -0.14 -0.04 1.49 1.62 1lgbA1 ILE 71 HG13 0.00 -0.05 -0.30 -0.04 1.21 0.82 1lgbA1 ILE 71 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.82 1lgbA1 ILE 71 HD13 0.47 0.01 -0.13 -0.04 0.88 1.19 1lgbA1 ASP 72 H -0.01 0.27 -0.03 -0.55 8.40 8.09 1lgbA1 ASP 72 HA -0.04 0.07 0.92 -0.75 4.63 4.82 1lgbA1 ASP 72 HB2 -0.03 0.09 0.01 -0.04 2.71 2.74 1lgbA1 ASP 72 HB3 -0.04 0.03 0.00 -0.04 2.70 2.65 1lgbA1 ALA 73 H -0.01 0.14 0.00 -0.55 8.40 7.98 1lgbA1 ALA 73 HA 0.01 0.26 0.90 -0.75 4.34 4.75 1lgbA1 ALA 73 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 1lgbA1 PRO 74 HA 0.00 0.09 0.42 -0.51 4.44 4.45 1lgbA1 PRO 74 HB2 0.01 -0.00 0.07 -0.04 2.28 2.31 1lgbA1 PRO 74 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1lgbA1 PRO 74 HG2 0.01 0.12 0.10 -0.04 2.03 2.21 1lgbA1 PRO 74 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1lgbA1 PRO 74 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1lgbA1 PRO 74 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 1lgbA1 ASN 75 H 0.02 0.17 -0.17 -0.55 8.53 8.00 1lgbA1 ASN 75 HA 0.02 0.24 0.95 -0.75 4.76 5.22 1lgbA1 ASN 75 HB2 0.03 0.09 -0.11 -0.04 2.88 2.85 1lgbA1 ASN 75 HB3 0.05 0.01 0.05 -0.04 2.79 2.87 1lgbA1 ASN 75 HD21 0.10 0.05 -0.10 -0.04 7.03 7.04 1lgbA1 ASN 75 HD22 0.08 0.06 -0.09 -0.04 7.74 7.76 1lgbA1 SER 76 H 0.03 0.26 0.06 -0.55 8.46 8.26 1lgbA1 SER 76 HA 0.01 0.08 0.33 -0.75 4.49 4.15 1lgbA1 SER 76 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1lgbA1 SER 76 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1lgbA1 TYR 77 H 0.12 0.09 -0.78 -0.55 8.29 7.17 1lgbA1 TYR 77 HA 0.01 0.18 0.80 -0.75 4.56 4.80 1lgbA1 TYR 77 HB2 -0.00 0.01 -0.14 -0.04 3.06 2.88 1lgbA1 TYR 77 HB3 0.00 -0.01 -0.07 -0.04 2.98 2.87 1lgbA1 TYR 77 HD2 0.01 0.01 -0.00 -0.04 7.15 7.13 1lgbA1 TYR 77 HE2 0.01 -0.00 0.03 -0.04 6.85 6.85 1lgbA1 ASN 78 H 0.05 0.35 0.01 -0.55 8.53 8.39 1lgbA1 ASN 78 HA -0.01 0.19 0.75 -0.75 4.76 4.94 1lgbA1 ASN 78 HB2 0.08 -0.11 -0.02 -0.04 2.88 2.79 1lgbA1 ASN 78 HB3 0.02 0.02 0.21 -0.04 2.79 3.00 1lgbA1 ASN 78 HD21 0.11 -0.03 0.04 -0.04 7.03 7.10 1lgbA1 ASN 78 HD22 0.03 0.01 0.07 -0.04 7.74 7.80 1lgbA1 VAL 79 H 0.02 0.07 0.02 -0.55 8.24 7.79 1lgbA1 VAL 79 HA 0.02 0.09 0.59 -0.75 4.13 4.07 1lgbA1 VAL 79 HB 0.09 0.05 0.04 -0.04 2.12 2.26 1lgbA1 VAL 79 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 1lgbA1 VAL 79 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 1lgbA1 ALA 80 H 0.05 0.16 0.11 -0.55 8.40 8.17 1lgbA1 ALA 80 HA 0.06 0.05 0.24 -0.75 4.34 3.94 1lgbA1 ALA 80 HB3 -0.29 0.08 0.08 -0.04 1.41 1.24 1lgbA1 ASP 81 H 0.08 0.06 0.15 -0.55 8.40 8.14 1lgbA1 ASP 81 HA 0.09 0.08 0.34 -0.75 4.63 4.38 1lgbA1 ASP 81 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 1lgbA1 ASP 81 HB3 0.09 0.10 0.04 -0.04 2.70 2.89 1lgbA1 GLY 82 H 0.15 0.21 0.21 -0.55 8.43 8.45 1lgbA1 GLY 82 HA2 0.27 0.08 0.46 -0.51 4.01 4.32 1lgbA1 GLY 82 HA3 0.18 0.08 0.37 -0.51 4.01 4.13 1lgbA1 PHE 83 H 0.38 0.72 0.29 -0.55 8.34 9.18 1lgbA1 PHE 83 HA 0.13 0.15 0.82 -0.75 4.62 4.96 1lgbA1 PHE 83 HB2 0.26 -0.02 -0.07 -0.04 3.15 3.27 1lgbA1 PHE 83 HB3 0.25 0.02 0.12 -0.04 3.06 3.41 1lgbA1 PHE 83 HD2 0.19 -0.03 -0.20 -0.04 7.28 7.20 1lgbA1 PHE 83 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1lgbA1 PHE 83 HZ -0.17 0.01 -0.07 -0.04 7.32 7.05 1lgbA1 THR 84 H -0.38 0.30 0.16 -0.55 8.28 7.82 1lgbA1 THR 84 HA 0.07 0.16 0.99 -0.75 4.39 4.86 1lgbA1 THR 84 HB -0.08 0.06 -0.12 -0.04 4.32 4.14 1lgbA1 THR 84 HG23 -0.09 0.02 -0.51 -0.04 1.22 0.60 1lgbA1 PHE 85 H 0.14 0.66 0.31 -0.55 8.34 8.90 1lgbA1 PHE 85 HA -0.20 0.15 0.80 -0.75 4.62 4.62 1lgbA1 PHE 85 HB2 0.22 -0.02 0.06 -0.04 3.15 3.38 1lgbA1 PHE 85 HB3 0.08 -0.09 0.24 -0.04 3.06 3.25 1lgbA1 PHE 85 HD2 -0.05 -0.02 0.03 -0.04 7.28 7.20 1lgbA1 PHE 85 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 1lgbA1 PHE 85 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1lgbA1 PHE 86 H -0.56 0.26 0.13 -0.55 8.34 7.62 1lgbA1 PHE 86 HA -0.24 0.16 0.97 -0.75 4.62 4.75 1lgbA1 PHE 86 HB2 -0.15 0.04 -0.23 -0.04 3.15 2.78 1lgbA1 PHE 86 HB3 -0.20 -0.04 -0.31 -0.04 3.06 2.47 1lgbA1 PHE 86 HD2 -0.14 0.01 -0.40 -0.04 7.28 6.71 1lgbA1 PHE 86 HE2 -0.10 0.01 -0.12 -0.04 7.38 7.14 1lgbA1 PHE 86 HZ -0.08 0.01 -0.18 -0.04 7.32 7.03 1lgbA1 ILE 87 H -0.01 0.46 0.16 -0.55 8.25 8.31 1lgbA1 ILE 87 HA -0.24 0.11 0.77 -0.75 4.18 4.07 1lgbA1 ILE 87 HB -0.11 -0.07 0.12 -0.04 1.89 1.79 1lgbA1 ILE 87 HG12 -0.51 -0.12 -0.45 -0.04 1.49 0.36 1lgbA1 ILE 87 HG13 -0.18 0.33 0.10 -0.04 1.21 1.42 1lgbA1 ILE 87 HG23 -0.27 -0.00 0.01 -0.04 0.93 0.63 1lgbA1 ILE 87 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.39 1lgbA1 ALA 88 H 0.03 0.25 0.13 -0.55 8.40 8.26 1lgbA1 ALA 88 HA 0.03 0.31 0.65 -0.75 4.34 4.58 1lgbA1 ALA 88 HB3 0.07 0.02 -0.13 -0.04 1.41 1.33 1lgbA1 PRO 89 HA -0.02 -0.09 0.44 -0.51 4.44 4.26 1lgbA1 PRO 89 HB2 -0.02 -0.04 -0.10 -0.04 2.28 2.08 1lgbA1 PRO 89 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.06 1lgbA1 PRO 89 HG2 -0.02 0.00 -0.00 -0.04 2.03 1.97 1lgbA1 PRO 89 HG3 -0.02 0.12 0.08 -0.04 2.03 2.18 1lgbA1 PRO 89 HD2 -0.00 0.14 0.23 -0.04 3.68 4.01 1lgbA1 PRO 89 HD3 0.00 0.18 0.27 -0.04 3.65 4.06 1lgbA1 VAL 90 H -0.04 0.05 0.18 -0.55 8.24 7.88 1lgbA1 VAL 90 HA -0.04 0.09 0.39 -0.75 4.13 3.82 1lgbA1 VAL 90 HB -0.05 -0.09 0.15 -0.04 2.12 2.09 1lgbA1 VAL 90 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 1lgbA1 VAL 90 HG23 -0.07 0.01 0.11 -0.04 0.95 0.95 1lgbA1 ASP 91 H -0.03 -0.00 -0.21 -0.55 8.40 7.61 1lgbA1 ASP 91 HA -0.02 0.08 0.43 -0.75 4.63 4.37 1lgbA1 ASP 91 HB2 -0.03 -0.08 0.09 -0.04 2.71 2.65 1lgbA1 ASP 91 HB3 -0.03 -0.00 0.14 -0.04 2.70 2.77 1lgbA1 THR 92 H -0.01 0.59 0.04 -0.55 8.28 8.35 1lgbA1 THR 92 HA -0.04 0.11 0.87 -0.75 4.39 4.58 1lgbA1 THR 92 HB -0.01 0.25 -0.20 -0.04 4.32 4.32 1lgbA1 THR 92 HG23 0.08 0.00 -0.14 -0.04 1.22 1.12 1lgbA1 LYS 93 H -0.07 0.24 0.11 -0.55 8.42 8.14 1lgbA1 LYS 93 HA -0.04 0.16 0.64 -0.75 4.32 4.33 1lgbA1 LYS 93 HB2 -0.03 -0.04 -0.11 -0.04 1.87 1.64 1lgbA1 LYS 93 HB3 -0.03 0.02 -0.06 -0.04 1.79 1.68 1lgbA1 LYS 93 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.29 1lgbA1 LYS 93 HG3 -0.02 0.33 -0.32 -0.04 1.46 1.41 1lgbA1 LYS 93 HD2 -0.01 -0.03 -0.19 -0.04 1.69 1.42 1lgbA1 LYS 93 HD3 -0.02 0.05 -0.35 -0.04 1.68 1.31 1lgbA1 LYS 93 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.83 1lgbA1 LYS 93 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1lgbA1 PRO 94 HA -0.10 0.18 0.35 -0.51 4.44 4.36 1lgbA1 PRO 94 HB2 -0.02 -0.05 0.07 -0.04 2.28 2.24 1lgbA1 PRO 94 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.93 1lgbA1 PRO 94 HG2 0.00 -0.05 -0.09 -0.04 2.03 1.85 1lgbA1 PRO 94 HG3 -0.02 0.08 -0.09 -0.04 2.03 1.97 1lgbA1 PRO 94 HD2 -0.02 0.07 0.08 -0.04 3.68 3.77 1lgbA1 PRO 94 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 1lgbA1 GLN 95 H -0.12 0.56 0.02 -0.55 8.47 8.38 1lgbA1 GLN 95 HA -0.05 0.07 0.53 -0.75 4.36 4.16 1lgbA1 GLN 95 HB2 -0.08 -0.17 -0.69 -0.04 2.15 1.17 1lgbA1 GLN 95 HB3 -0.07 -0.05 -0.18 -0.04 2.02 1.69 1lgbA1 GLN 95 HG2 -0.13 0.10 -0.06 -0.04 2.40 2.27 1lgbA1 GLN 95 HG3 -0.06 0.30 -0.21 -0.04 2.39 2.38 1lgbA1 GLN 95 HE21 -0.05 -0.13 -0.11 -0.04 6.97 6.64 1lgbA1 GLN 95 HE22 -0.07 0.54 -0.25 -0.04 7.69 7.87 1lgbA1 THR 96 H -0.04 0.15 0.06 -0.55 8.28 7.90 1lgbA1 THR 96 HA 0.07 -0.06 0.24 -0.75 4.39 3.88 1lgbA1 THR 96 HB 0.08 0.01 -0.01 -0.04 4.32 4.36 1lgbA1 THR 96 HG23 0.30 -0.01 -0.15 -0.04 1.22 1.32 1lgbA1 GLY 97 H 0.10 0.06 0.02 -0.55 8.43 8.06 1lgbA1 GLY 97 HA2 0.07 0.12 0.32 -0.51 4.01 4.01 1lgbA1 GLY 97 HA3 0.07 -0.03 0.32 -0.51 4.01 3.85 1lgbA1 GLY 98 H 0.05 0.11 0.05 -0.55 8.43 8.09 1lgbA1 GLY 98 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1lgbA1 GLY 98 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1lgbA1 GLY 99 H -0.06 0.13 0.09 -0.55 8.43 8.04 1lgbA1 GLY 99 HA2 0.11 0.09 0.44 -0.51 4.01 4.14 1lgbA1 GLY 99 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 1lgbA1 TYR 100 H 0.02 0.60 -0.48 -0.55 8.29 7.88 1lgbA1 TYR 100 HA 0.02 0.16 0.62 -0.75 4.56 4.60 1lgbA1 TYR 100 HB2 0.01 0.61 -0.05 -0.04 3.06 3.60 1lgbA1 TYR 100 HB3 -0.03 -0.19 -0.05 -0.04 2.98 2.66 1lgbA1 TYR 100 HD2 -0.09 0.03 -0.28 -0.04 7.15 6.78 1lgbA1 TYR 100 HE2 -0.47 -0.03 -0.24 -0.04 6.85 6.06 1lgbA1 LEU 101 H 0.07 0.19 -0.22 -0.55 8.37 7.86 1lgbA1 LEU 101 HA 0.02 0.05 0.17 -0.75 4.35 3.84 1lgbA1 LEU 101 HB2 -0.14 0.09 -0.20 -0.04 1.64 1.35 1lgbA1 LEU 101 HB3 -0.03 -0.02 -0.15 -0.04 1.64 1.40 1lgbA1 LEU 101 HG 0.01 0.02 -0.74 -0.04 1.64 0.89 1lgbA1 LEU 101 HD13 0.01 -0.01 -0.35 -0.04 0.93 0.54 1lgbA1 LEU 101 HD23 0.10 -0.00 -0.28 -0.04 0.89 0.67 1lgbA1 GLY 102 H 0.05 0.21 -0.59 -0.55 8.43 7.55 1lgbA1 GLY 102 HA2 -0.01 0.36 -0.15 -0.51 4.01 3.71 1lgbA1 GLY 102 HA3 -0.05 -0.05 0.24 -0.51 4.01 3.64 1lgbA1 VAL 103 H -0.20 0.31 -0.33 -0.55 8.24 7.47 1lgbA1 VAL 103 HA -0.31 0.21 0.91 -0.75 4.13 4.19 1lgbA1 VAL 103 HB -0.58 -0.07 -0.23 -0.04 2.12 1.20 1lgbA1 VAL 103 HG13 -0.77 0.01 -0.20 -0.04 0.97 -0.03 1lgbA1 VAL 103 HG23 -0.50 0.05 -0.26 -0.04 0.95 0.20 1lgbA1 PHE 104 H -0.12 0.17 0.03 -0.55 8.34 7.87 1lgbA1 PHE 104 HA -0.19 0.21 0.79 -0.75 4.62 4.68 1lgbA1 PHE 104 HB2 -0.17 -0.00 0.04 -0.04 3.15 2.98 1lgbA1 PHE 104 HB3 -0.26 0.03 0.19 -0.04 3.06 2.98 1lgbA1 PHE 104 HD2 -0.16 0.20 -0.44 -0.04 7.28 6.84 1lgbA1 PHE 104 HE2 -0.12 -0.03 -0.28 -0.04 7.38 6.91 1lgbA1 PHE 104 HZ -0.10 -0.00 -0.36 -0.04 7.32 6.82 1lgbA1 ASN 105 H -0.21 0.04 0.20 -0.55 8.53 8.01 1lgbA1 ASN 105 HA -0.60 0.09 0.51 -0.75 4.76 4.02 1lgbA1 ASN 105 HB2 -0.17 0.02 -0.03 -0.04 2.88 2.66 1lgbA1 ASN 105 HB3 -0.18 -0.03 0.10 -0.04 2.79 2.64 1lgbA1 ASN 105 HD21 -0.07 0.12 -0.27 -0.04 7.03 6.77 1lgbA1 ASN 105 HD22 -0.09 -0.04 -0.30 -0.04 7.74 7.26 1lgbA1 SER 106 H -0.33 0.14 0.20 -0.55 8.46 7.93 1lgbA1 SER 106 HA -0.25 0.14 0.93 -0.75 4.49 4.55 1lgbA1 SER 106 HB2 -0.14 0.01 -0.15 -0.04 3.95 3.63 1lgbA1 SER 106 HB3 -0.17 0.15 0.01 -0.04 3.93 3.88 1lgbA1 LYS 107 H -0.13 0.11 0.10 -0.55 8.42 7.95 1lgbA1 LYS 107 HA -0.49 0.05 0.32 -0.75 4.32 3.46 1lgbA1 LYS 107 HB2 0.07 0.06 -0.01 -0.04 1.87 1.95 1lgbA1 LYS 107 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.70 1lgbA1 LYS 107 HG2 0.03 -0.16 0.12 -0.04 1.46 1.41 1lgbA1 LYS 107 HG3 0.17 0.08 0.01 -0.04 1.46 1.68 1lgbA1 LYS 107 HD2 0.32 0.02 0.01 -0.04 1.69 2.01 1lgbA1 LYS 107 HD3 0.19 -0.01 0.04 -0.04 1.68 1.85 1lgbA1 LYS 107 HE2 0.08 0.03 0.05 -0.04 2.99 3.11 1lgbA1 LYS 107 HE3 0.14 0.04 0.04 -0.04 2.99 3.16 1lgbA1 ASP 108 H -0.06 -0.05 -0.08 -0.55 8.40 7.66 1lgbA1 ASP 108 HA -0.01 0.05 0.34 -0.75 4.63 4.26 1lgbA1 ASP 108 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.62 1lgbA1 ASP 108 HB3 0.00 0.10 0.02 -0.04 2.70 2.78 1lgbA1 TYR 109 H 0.09 0.05 0.17 -0.55 8.29 8.05 1lgbA1 TYR 109 HA -0.17 0.26 0.45 -0.75 4.56 4.35 1lgbA1 TYR 109 HB2 -0.08 0.03 0.15 -0.04 3.06 3.12 1lgbA1 TYR 109 HB3 -0.07 -0.07 0.16 -0.04 2.98 2.96 1lgbA1 TYR 109 HD2 -0.08 -0.03 -0.27 -0.04 7.15 6.73 1lgbA1 TYR 109 HE2 -0.07 -0.05 -0.04 -0.04 6.85 6.65 1lgbA1 ASP 110 H -0.17 0.78 0.29 -0.55 8.40 8.75 1lgbA1 ASP 110 HA 0.06 0.12 0.84 -0.75 4.63 4.89 1lgbA1 ASP 110 HB2 -0.08 0.11 -0.02 -0.04 2.71 2.67 1lgbA1 ASP 110 HB3 -0.14 -0.00 0.25 -0.04 2.70 2.77 1lgbA1 LYS 111 H 0.22 0.21 -0.04 -0.55 8.42 8.25 1lgbA1 LYS 111 HA 0.33 0.04 0.34 -0.75 4.32 4.27 1lgbA1 LYS 111 HB2 0.06 0.06 -0.02 -0.04 1.87 1.93 1lgbA1 LYS 111 HB3 0.13 0.03 0.09 -0.04 1.79 2.00 1lgbA1 LYS 111 HG2 -0.03 0.05 0.02 -0.04 1.46 1.46 1lgbA1 LYS 111 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 1lgbA1 LYS 111 HD2 0.02 -0.50 0.03 -0.04 1.69 1.20 1lgbA1 LYS 111 HD3 0.00 0.08 -0.02 -0.04 1.68 1.70 1lgbA1 LYS 111 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1lgbA1 LYS 111 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1lgbA1 THR 112 H 0.01 0.03 -0.37 -0.55 8.28 7.40 1lgbA1 THR 112 HA -0.00 0.03 0.21 -0.75 4.39 3.88 1lgbA1 THR 112 HB -0.03 0.08 -0.13 -0.04 4.32 4.19 1lgbA1 THR 112 HG23 -0.01 0.00 0.00 -0.04 1.22 1.17 1lgbA1 SER 113 H -0.08 0.38 -0.12 -0.55 8.46 8.10 1lgbA1 SER 113 HA -0.06 0.05 0.39 -0.75 4.49 4.12 1lgbA1 SER 113 HB2 -0.12 -0.01 -0.04 -0.04 3.95 3.74 1lgbA1 SER 113 HB3 -0.14 -0.02 0.12 -0.04 3.93 3.85 1lgbA1 GLN 114 H -0.07 0.23 -0.10 -0.55 8.47 7.98 1lgbA1 GLN 114 HA -0.01 -0.04 0.29 -0.75 4.36 3.84 1lgbA1 GLN 114 HB2 0.00 0.25 0.10 -0.04 2.15 2.46 1lgbA1 GLN 114 HB3 0.03 -0.11 0.21 -0.04 2.02 2.10 1lgbA1 GLN 114 HG2 0.04 -0.09 -0.00 -0.04 2.40 2.30 1lgbA1 GLN 114 HG3 0.00 0.22 -0.22 -0.04 2.39 2.35 1lgbA1 GLN 114 HE21 -0.00 -0.11 0.01 -0.04 6.97 6.82 1lgbA1 GLN 114 HE22 -0.01 0.34 0.01 -0.04 7.69 7.99 1lgbA1 THR 115 H -0.09 -0.03 -0.10 -0.55 8.28 7.51 1lgbA1 THR 115 HA 0.03 0.45 1.11 -0.75 4.39 5.23 1lgbA1 THR 115 HB 0.20 -0.16 -0.04 -0.04 4.32 4.29 1lgbA1 THR 115 HG23 0.22 0.00 -0.37 -0.04 1.22 1.02 1lgbA1 VAL 116 H 0.01 0.36 0.18 -0.55 8.24 8.23 1lgbA1 VAL 116 HA 0.02 0.16 0.95 -0.75 4.13 4.51 1lgbA1 VAL 116 HB -0.04 -0.02 0.13 -0.04 2.12 2.14 1lgbA1 VAL 116 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.77 1lgbA1 VAL 116 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 1lgbA1 ALA 117 H 0.08 0.70 0.20 -0.55 8.40 8.83 1lgbA1 ALA 117 HA -0.05 0.22 0.90 -0.75 4.34 4.66 1lgbA1 ALA 117 HB3 -0.01 -0.01 -0.29 -0.04 1.41 1.06 1lgbA1 VAL 118 H 0.00 0.69 0.34 -0.55 8.24 8.72 1lgbA1 VAL 118 HA -0.12 0.18 1.11 -0.75 4.13 4.55 1lgbA1 VAL 118 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 1lgbA1 VAL 118 HG13 0.22 -0.02 0.14 -0.04 0.97 1.27 1lgbA1 VAL 118 HG23 -0.47 0.00 -0.10 -0.04 0.95 0.34 1lgbA1 GLU 119 H -0.25 0.68 0.28 -0.55 8.60 8.77 1lgbA1 GLU 119 HA -0.25 0.19 1.12 -0.75 4.29 4.60 1lgbA1 GLU 119 HB2 -0.12 0.02 -0.20 -0.04 2.09 1.75 1lgbA1 GLU 119 HB3 -0.11 -0.05 -0.10 -0.04 1.99 1.70 1lgbA1 GLU 119 HG2 -0.08 0.04 -0.65 -0.04 2.34 1.61 1lgbA1 GLU 119 HG3 -0.02 0.01 -0.28 -0.04 2.34 2.01 1lgbA1 PHE 120 H 0.04 0.79 0.30 -0.55 8.34 8.92 1lgbA1 PHE 120 HA -0.37 0.16 0.84 -0.75 4.62 4.49 1lgbA1 PHE 120 HB2 0.08 -0.03 0.24 -0.04 3.15 3.40 1lgbA1 PHE 120 HB3 -0.32 0.02 0.02 -0.04 3.06 2.74 1lgbA1 PHE 120 HD2 -0.19 0.06 -0.10 -0.04 7.28 7.01 1lgbA1 PHE 120 HE2 -0.03 -0.02 -0.15 -0.04 7.38 7.14 1lgbA1 PHE 120 HZ -0.12 -0.02 -0.13 -0.04 7.32 7.01 1lgbA1 ASP 121 H -0.11 0.62 0.22 -0.55 8.40 8.58 1lgbA1 ASP 121 HA 0.19 0.05 0.88 -0.75 4.63 5.00 1lgbA1 ASP 121 HB2 -0.04 -0.01 -0.06 -0.04 2.71 2.55 1lgbA1 ASP 121 HB3 -0.24 0.01 0.04 -0.04 2.70 2.47 1lgbA1 THR 122 H 0.28 0.53 0.19 -0.55 8.28 8.73 1lgbA1 THR 122 HA 0.33 0.14 0.86 -0.75 4.39 4.97 1lgbA1 THR 122 HB 0.18 -0.06 0.08 -0.04 4.32 4.48 1lgbA1 THR 122 HG23 0.41 0.02 -0.27 -0.04 1.22 1.34 1lgbA1 PHE 123 H 0.28 0.19 -0.24 -0.55 8.34 8.01 1lgbA1 PHE 123 HA 0.09 0.04 0.47 -0.75 4.62 4.47 1lgbA1 PHE 123 HB2 0.07 0.15 -0.12 -0.04 3.15 3.21 1lgbA1 PHE 123 HB3 0.07 -0.06 0.06 -0.04 3.06 3.09 1lgbA1 PHE 123 HD2 0.00 -0.03 0.03 -0.04 7.28 7.23 1lgbA1 PHE 123 HE2 -0.04 -0.07 0.01 -0.04 7.38 7.24 1lgbA1 PHE 123 HZ -0.02 -0.06 0.01 -0.04 7.32 7.21 1lgbA1 TYR 124 H -0.02 0.10 0.02 -0.55 8.29 7.84 1lgbA1 TYR 124 HA -0.09 0.10 0.43 -0.75 4.56 4.24 1lgbA1 TYR 124 HB2 -0.09 0.36 0.14 -0.04 3.06 3.42 1lgbA1 TYR 124 HB3 -0.26 -0.04 0.10 -0.04 2.98 2.73 1lgbA1 TYR 124 HD2 -0.18 0.14 -0.12 -0.04 7.15 6.94 1lgbA1 TYR 124 HE2 -0.12 0.07 -0.20 -0.04 6.85 6.56 1lgbA1 ASN 125 H -0.81 0.22 0.03 -0.55 8.53 7.43 1lgbA1 ASN 125 HA -0.85 0.13 0.77 -0.75 4.76 4.05 1lgbA1 ASN 125 HB2 -1.19 -0.00 0.05 -0.04 2.88 1.69 1lgbA1 ASN 125 HB3 -1.42 -0.06 -0.01 -0.04 2.79 1.26 1lgbA1 ASN 125 HD21 0.05 0.08 -0.06 -0.04 7.03 7.07 1lgbA1 ASN 125 HD22 -0.10 -0.09 -0.05 -0.04 7.74 7.46 1lgbA1 THR 126 H -0.77 0.22 0.02 -0.55 8.28 7.20 1lgbA1 THR 126 HA -0.41 0.08 0.35 -0.75 4.39 3.65 1lgbA1 THR 126 HB -0.21 -0.05 0.11 -0.04 4.32 4.14 1lgbA1 THR 126 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1lgbA1 ALA 127 H -0.47 0.04 -0.21 -0.55 8.40 7.21 1lgbA1 ALA 127 HA -0.05 0.08 0.26 -0.75 4.34 3.87 1lgbA1 ALA 127 HB3 -0.15 -0.00 0.03 -0.04 1.41 1.24 1lgbA1 TRP 128 H -0.49 0.39 -0.36 -0.55 7.97 6.96 1lgbA1 TRP 128 HA -0.00 0.14 0.61 -0.75 4.62 4.61 1lgbA1 TRP 128 HB2 0.04 -0.04 0.12 -0.04 3.23 3.30 1lgbA1 TRP 128 HB3 0.03 0.05 -0.30 -0.04 3.23 2.97 1lgbA1 TRP 128 HD1 0.04 0.03 -0.31 -0.04 7.22 6.94 1lgbA1 TRP 128 HE1 0.01 0.11 -0.11 -0.04 10.20 10.17 1lgbA1 TRP 128 HE3 0.05 0.04 -0.25 -0.04 7.59 7.40 1lgbA1 TRP 128 HZ2 -0.32 0.07 -0.20 -0.04 7.44 6.94 1lgbA1 TRP 128 HZ3 0.13 -0.01 -0.10 -0.04 7.13 7.11 1lgbA1 TRP 128 HH2 -0.20 -0.02 -0.16 -0.04 7.19 6.77 1lgbA1 ASP 129 H -0.21 0.39 0.14 -0.55 8.40 8.17 1lgbA1 ASP 129 HA 0.18 0.24 0.94 -0.75 4.63 5.24 1lgbA1 ASP 129 HB2 -0.45 -0.20 0.01 -0.04 2.71 2.03 1lgbA1 ASP 129 HB3 0.08 0.15 -0.03 -0.04 2.70 2.86 1lgbA1 PRO 130 HA 0.05 0.03 0.36 -0.51 4.44 4.36 1lgbA1 PRO 130 HB2 -0.03 0.02 -0.10 -0.04 2.28 2.13 1lgbA1 PRO 130 HB3 -0.02 0.05 0.02 -0.04 2.02 2.03 1lgbA1 PRO 130 HG2 -0.22 0.05 -0.05 -0.04 2.03 1.76 1lgbA1 PRO 130 HG3 -0.40 0.07 -0.06 -0.04 2.03 1.60 1lgbA1 PRO 130 HD2 -0.09 0.08 0.14 -0.04 3.68 3.77 1lgbA1 PRO 130 HD3 0.01 0.13 0.08 -0.04 3.65 3.83 1lgbA1 SER 131 H 0.08 0.16 0.18 -0.55 8.46 8.33 1lgbA1 SER 131 HA 0.23 -0.07 0.48 -0.75 4.49 4.37 1lgbA1 SER 131 HB2 0.09 0.10 0.19 -0.04 3.95 4.29 1lgbA1 SER 131 HB3 0.04 -0.00 0.22 -0.04 3.93 4.15 1lgbA1 ASN 132 H -0.13 -0.27 0.43 -0.55 8.53 8.01 1lgbA1 ASN 132 HA -0.12 0.04 0.25 -0.75 4.76 4.18 1lgbA1 ASN 132 HB2 -0.05 -0.06 0.18 -0.04 2.88 2.91 1lgbA1 ASN 132 HB3 -0.03 0.18 0.19 -0.04 2.79 3.08 1lgbA1 ASN 132 HD21 -0.02 -0.00 -0.23 -0.04 7.03 6.73 1lgbA1 ASN 132 HD22 -0.01 0.05 -0.36 -0.04 7.74 7.38 1lgbA1 GLY 133 H -0.46 -0.15 0.20 -0.55 8.43 7.47 1lgbA1 GLY 133 HA2 -0.73 -0.05 0.36 -0.51 4.01 3.08 1lgbA1 GLY 133 HA3 -0.32 0.07 0.33 -0.51 4.01 3.58 1lgbA1 ASP 134 H -0.06 0.56 0.32 -0.55 8.40 8.69 1lgbA1 ASP 134 HA 0.06 -0.14 0.43 -0.75 4.63 4.22 1lgbA1 ASP 134 HB2 0.01 -0.03 -0.05 -0.04 2.71 2.60 1lgbA1 ASP 134 HB3 0.10 0.07 -0.01 -0.04 2.70 2.82 1lgbA1 ARG 135 H 0.15 -0.00 0.14 -0.55 8.46 8.19 1lgbA1 ARG 135 HA 0.47 0.04 0.37 -0.75 4.34 4.46 1lgbA1 ARG 135 HB2 0.11 0.09 0.17 -0.04 1.90 2.23 1lgbA1 ARG 135 HB3 0.44 0.15 0.19 -0.04 1.80 2.54 1lgbA1 ARG 135 HG2 0.20 -0.06 -0.04 -0.04 1.67 1.73 1lgbA1 ARG 135 HG3 0.10 -0.08 0.05 -0.04 1.67 1.70 1lgbA1 ARG 135 HD2 -0.01 0.02 0.04 -0.04 3.22 3.22 1lgbA1 ARG 135 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1lgbA1 HIS 136 H 0.48 0.52 0.36 -0.55 8.41 9.22 1lgbA1 HIS 136 HA 0.53 -0.02 0.65 -0.75 4.63 5.04 1lgbA1 HIS 136 HB2 0.14 0.06 -0.25 -0.04 3.26 3.17 1lgbA1 HIS 136 HB3 0.22 0.07 -0.32 -0.04 3.20 3.12 1lgbA1 HIS 136 HD2 0.10 -0.00 -0.16 -0.04 6.97 6.86 1lgbA1 HIS 136 HE1 0.16 -0.07 -0.10 -0.04 7.75 7.70 1lgbA1 ILE 137 H 0.09 0.69 0.36 -0.55 8.25 8.83 1lgbA1 ILE 137 HA -0.34 0.19 1.00 -0.75 4.18 4.28 1lgbA1 ILE 137 HB -0.11 -0.06 0.06 -0.04 1.89 1.74 1lgbA1 ILE 137 HG12 -0.91 -0.02 -0.11 -0.04 1.49 0.41 1lgbA1 ILE 137 HG13 -0.17 0.16 0.08 -0.04 1.21 1.24 1lgbA1 ILE 137 HG23 -0.23 -0.02 -0.01 -0.04 0.93 0.64 1lgbA1 ILE 137 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.63 1lgbA1 GLY 138 H -0.27 0.53 0.45 -0.55 8.43 8.60 1lgbA1 GLY 138 HA2 0.01 0.16 0.78 -0.51 4.01 4.44 1lgbA1 GLY 138 HA3 0.00 0.01 0.43 -0.51 4.01 3.94 1lgbA1 ILE 139 H 0.01 0.49 0.34 -0.55 8.25 8.54 1lgbA1 ILE 139 HA -0.04 0.18 1.14 -0.75 4.18 4.71 1lgbA1 ILE 139 HB 0.01 -0.09 0.25 -0.04 1.89 2.02 1lgbA1 ILE 139 HG12 0.00 0.07 0.09 -0.04 1.49 1.61 1lgbA1 ILE 139 HG13 0.01 0.04 0.01 -0.04 1.21 1.23 1lgbA1 ILE 139 HG23 0.02 0.03 -0.00 -0.04 0.93 0.93 1lgbA1 ILE 139 HD13 -0.03 0.02 -0.24 -0.04 0.88 0.59 1lgbA1 ASP 140 H 0.01 0.57 0.26 -0.55 8.40 8.69 1lgbA1 ASP 140 HA 0.07 0.08 0.78 -0.75 4.63 4.81 1lgbA1 ASP 140 HB2 0.10 0.01 -0.10 -0.04 2.71 2.69 1lgbA1 ASP 140 HB3 0.68 -0.03 -0.18 -0.04 2.70 3.13 1lgbA1 VAL 141 H -0.10 0.12 -0.09 -0.55 8.24 7.62 1lgbA1 VAL 141 HA -0.09 0.23 0.72 -0.75 4.13 4.23 1lgbA1 VAL 141 HB -0.05 0.12 -0.12 -0.04 2.12 2.03 1lgbA1 VAL 141 HG13 -0.10 -0.00 -0.03 -0.04 0.97 0.80 1lgbA1 VAL 141 HG23 -0.15 -0.00 -0.08 -0.04 0.95 0.67 1lgbA1 ASN 142 H -0.46 0.63 0.16 -0.55 8.53 8.31 1lgbA1 ASN 142 HA -0.75 0.06 0.33 -0.75 4.76 3.65 1lgbA1 ASN 142 HB2 -1.08 0.10 -0.38 -0.04 2.88 1.48 1lgbA1 ASN 142 HB3 -0.61 -0.09 -0.04 -0.04 2.79 2.01 1lgbA1 ASN 142 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 1lgbA1 ASN 142 HD22 -0.16 -0.01 -0.08 -0.04 7.74 7.45 1lgbA1 SER 143 H -0.85 -0.11 -0.56 -0.55 8.46 6.40 1lgbA1 SER 143 HA -0.42 0.32 0.80 -0.75 4.49 4.43 1lgbA1 SER 143 HB2 -0.24 0.03 0.14 -0.04 3.95 3.85 1lgbA1 SER 143 HB3 -0.19 0.11 0.19 -0.04 3.93 4.00 1lgbA1 ILE 144 H -0.13 0.27 -0.00 -0.55 8.25 7.84 1lgbA1 ILE 144 HA 0.29 -0.03 0.19 -0.75 4.18 3.88 1lgbA1 ILE 144 HB -0.19 0.35 0.15 -0.04 1.89 2.16 1lgbA1 ILE 144 HG12 -0.36 -0.02 -0.12 -0.04 1.49 0.94 1lgbA1 ILE 144 HG13 -0.19 -0.01 -0.07 -0.04 1.21 0.90 1lgbA1 ILE 144 HG23 -1.14 -0.01 -0.29 -0.04 0.93 -0.55 1lgbA1 ILE 144 HD13 0.14 -0.03 -0.03 -0.04 0.88 0.92 1lgbA1 LYS 145 H -0.15 0.27 0.12 -0.55 8.42 8.11 1lgbA1 LYS 145 HA 0.14 0.24 0.67 -0.75 4.32 4.61 1lgbA1 LYS 145 HB2 0.08 -0.03 0.18 -0.04 1.87 2.05 1lgbA1 LYS 145 HB3 0.01 -0.02 0.27 -0.04 1.79 2.01 1lgbA1 LYS 145 HG2 0.08 0.14 -0.03 -0.04 1.46 1.61 1lgbA1 LYS 145 HG3 0.15 0.07 0.06 -0.04 1.46 1.70 1lgbA1 LYS 145 HD2 0.14 -0.00 0.06 -0.04 1.69 1.85 1lgbA1 LYS 145 HD3 0.07 -0.04 0.03 -0.04 1.68 1.70 1lgbA1 LYS 145 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 1lgbA1 LYS 145 HE3 0.11 -0.00 -0.07 -0.04 2.99 2.99 1lgbA1 SER 146 H 0.12 0.17 0.03 -0.55 8.46 8.23 1lgbA1 SER 146 HA 0.03 0.02 0.47 -0.75 4.49 4.27 1lgbA1 SER 146 HB2 0.09 -0.00 -0.12 -0.04 3.95 3.88 1lgbA1 SER 146 HB3 0.05 -0.10 0.24 -0.04 3.93 4.07 1lgbA1 ILE 147 H 0.03 0.32 0.32 -0.55 8.25 8.37 1lgbA1 ILE 147 HA 0.03 0.19 0.81 -0.75 4.18 4.46 1lgbA1 ILE 147 HB 0.02 -0.01 0.15 -0.04 1.89 2.02 1lgbA1 ILE 147 HG12 0.02 0.05 0.16 -0.04 1.49 1.67 1lgbA1 ILE 147 HG13 0.02 -0.01 -0.15 -0.04 1.21 1.03 1lgbA1 ILE 147 HG23 0.00 0.02 -0.02 -0.04 0.93 0.88 1lgbA1 ILE 147 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 1lgbA1 ASN 148 H 0.04 0.06 0.18 -0.55 8.53 8.27 1lgbA1 ASN 148 HA 0.04 0.14 0.60 -0.75 4.76 4.80 1lgbA1 ASN 148 HB2 0.03 0.10 -0.21 -0.04 2.88 2.76 1lgbA1 ASN 148 HB3 0.03 -0.07 0.05 -0.04 2.79 2.75 1lgbA1 ASN 148 HD21 0.02 0.00 -0.02 -0.04 7.03 7.00 1lgbA1 ASN 148 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 1lgbA1 THR 149 H 0.07 0.33 0.16 -0.55 8.28 8.29 1lgbA1 THR 149 HA 0.11 0.21 0.96 -0.75 4.39 4.92 1lgbA1 THR 149 HB 0.49 0.12 -0.01 -0.04 4.32 4.87 1lgbA1 THR 149 HG23 0.20 -0.04 -0.16 -0.04 1.22 1.18 1lgbA1 LYS 150 H 0.11 0.49 0.22 -0.55 8.42 8.69 1lgbA1 LYS 150 HA 0.10 0.12 0.94 -0.75 4.32 4.72 1lgbA1 LYS 150 HB2 0.06 -0.03 -0.07 -0.04 1.87 1.80 1lgbA1 LYS 150 HB3 0.07 -0.04 0.13 -0.04 1.79 1.90 1lgbA1 LYS 150 HG2 0.09 -0.01 0.10 -0.04 1.46 1.59 1lgbA1 LYS 150 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 1lgbA1 LYS 150 HD2 0.11 -0.10 -0.04 -0.04 1.69 1.61 1lgbA1 LYS 150 HD3 0.17 0.28 -0.42 -0.04 1.68 1.67 1lgbA1 LYS 150 HE2 0.11 -0.03 0.04 -0.04 2.99 3.06 1lgbA1 LYS 150 HE3 0.09 -0.07 0.02 -0.04 2.99 2.99 1lgbA1 SER 151 H 0.13 0.10 0.14 -0.55 8.46 8.29 1lgbA1 SER 151 HA 0.37 0.21 0.63 -0.75 4.49 4.95 1lgbA1 SER 151 HB2 0.12 -0.08 0.10 -0.04 3.95 4.05 1lgbA1 SER 151 HB3 0.17 -0.01 0.00 -0.04 3.93 4.05 1lgbA1 TRP 152 H 0.54 0.63 0.14 -0.55 7.97 8.73 1lgbA1 TRP 152 HA 0.11 0.04 0.60 -0.75 4.62 4.62 1lgbA1 TRP 152 HB2 0.12 0.04 0.06 -0.04 3.23 3.41 1lgbA1 TRP 152 HB3 0.16 -0.00 -0.37 -0.04 3.23 2.97 1lgbA1 TRP 152 HD1 0.12 -0.00 -0.04 -0.04 7.22 7.26 1lgbA1 TRP 152 HE1 0.05 -0.00 -0.16 -0.04 10.20 10.05 1lgbA1 TRP 152 HE3 0.19 -0.03 -0.38 -0.04 7.59 7.33 1lgbA1 TRP 152 HZ2 0.23 0.02 -0.17 -0.04 7.44 7.47 1lgbA1 TRP 152 HZ3 0.17 0.25 -0.08 -0.04 7.13 7.43 1lgbA1 TRP 152 HH2 0.24 -0.03 -0.27 -0.04 7.19 7.08 1lgbA1 ALA 153 H 0.01 0.17 0.12 -0.55 8.40 8.15 1lgbA1 ALA 153 HA -0.30 0.03 0.69 -0.75 4.34 4.00 1lgbA1 ALA 153 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 1lgbA1 LEU 154 H -0.44 0.11 0.18 -0.55 8.37 7.67 1lgbA1 LEU 154 HA -0.80 0.14 0.20 -0.75 4.35 3.14 1lgbA1 LEU 154 HB2 -0.31 0.03 0.19 -0.04 1.64 1.50 1lgbA1 LEU 154 HB3 -0.23 -0.14 0.09 -0.04 1.64 1.32 1lgbA1 LEU 154 HG -0.25 0.05 -0.01 -0.04 1.64 1.38 1lgbA1 LEU 154 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.84 1lgbA1 LEU 154 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1lgbA1 GLN 155 H -0.30 0.05 -0.02 -0.55 8.47 7.65 1lgbA1 GLN 155 HA -0.29 0.01 0.27 -0.75 4.36 3.59 1lgbA1 GLN 155 HB2 -1.33 0.27 -0.05 -0.04 2.15 1.00 1lgbA1 GLN 155 HB3 -0.65 -0.03 0.18 -0.04 2.02 1.48 1lgbA1 GLN 155 HG2 -0.48 -0.05 -0.28 -0.04 2.40 1.55 1lgbA1 GLN 155 HG3 -0.97 0.03 -0.09 -0.04 2.39 1.32 1lgbA1 GLN 155 HE21 -0.12 0.01 -0.02 -0.04 6.97 6.80 1lgbA1 GLN 155 HE22 -0.17 -0.05 -0.05 -0.04 7.69 7.38 1lgbA1 ASN 156 H -0.19 -0.07 -0.22 -0.55 8.53 7.51 1lgbA1 ASN 156 HA -0.11 0.15 0.33 -0.75 4.76 4.37 1lgbA1 ASN 156 HB2 -0.08 -0.04 0.09 -0.04 2.88 2.81 1lgbA1 ASN 156 HB3 -0.08 -0.01 0.12 -0.04 2.79 2.77 1lgbA1 ASN 156 HD21 -0.01 0.37 -0.10 -0.04 7.03 7.25 1lgbA1 ASN 156 HD22 -0.02 -0.09 -0.16 -0.04 7.74 7.42 1lgbA1 GLY 157 H -0.10 0.35 0.15 -0.55 8.43 8.28 1lgbA1 GLY 157 HA2 -0.07 -0.11 0.28 -0.51 4.01 3.60 1lgbA1 GLY 157 HA3 -0.07 0.15 0.72 -0.51 4.01 4.30 1lgbA1 LYS 158 H -0.17 0.71 -0.04 -0.55 8.42 8.36 1lgbA1 LYS 158 HA -0.08 0.02 0.67 -0.75 4.32 4.19 1lgbA1 LYS 158 HB2 -0.31 0.09 0.14 -0.04 1.87 1.74 1lgbA1 LYS 158 HB3 -0.09 0.08 0.08 -0.04 1.79 1.82 1lgbA1 LYS 158 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.29 1lgbA1 LYS 158 HG3 -0.10 -0.04 -0.01 -0.04 1.46 1.27 1lgbA1 LYS 158 HD2 -0.18 0.17 -0.11 -0.04 1.69 1.52 1lgbA1 LYS 158 HD3 -0.31 -0.07 0.06 -0.04 1.68 1.32 1lgbA1 LYS 158 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.79 1lgbA1 LYS 158 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1lgbA1 GLU 159 H -0.03 0.05 0.18 -0.55 8.60 8.25 1lgbA1 GLU 159 HA -0.08 0.12 0.44 -0.75 4.29 4.01 1lgbA1 GLU 159 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.12 1lgbA1 GLU 159 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1lgbA1 GLU 159 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1lgbA1 GLU 159 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.31 1lgbA1 ALA 160 H -0.12 0.35 0.16 -0.55 8.40 8.24 1lgbA1 ALA 160 HA -0.02 0.15 0.79 -0.75 4.34 4.51 1lgbA1 ALA 160 HB3 -0.32 0.01 -0.10 -0.04 1.41 0.96 1lgbA1 ASN 161 H -0.07 0.54 0.24 -0.55 8.53 8.70 1lgbA1 ASN 161 HA -0.06 0.15 1.00 -0.75 4.76 5.10 1lgbA1 ASN 161 HB2 -0.05 0.01 0.05 -0.04 2.88 2.84 1lgbA1 ASN 161 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.74 1lgbA1 ASN 161 HD21 -0.03 -0.09 0.03 -0.04 7.03 6.91 1lgbA1 ASN 161 HD22 -0.06 -0.05 0.24 -0.04 7.74 7.83 1lgbA1 VAL 162 H -0.22 0.78 0.47 -0.55 8.24 8.72 1lgbA1 VAL 162 HA -0.19 0.26 1.20 -0.75 4.13 4.65 1lgbA1 VAL 162 HB -0.30 0.02 0.15 -0.04 2.12 1.95 1lgbA1 VAL 162 HG13 -0.28 -0.02 -0.08 -0.04 0.97 0.56 1lgbA1 VAL 162 HG23 -1.18 0.07 -0.06 -0.04 0.95 -0.27 1lgbA1 VAL 163 H -0.18 0.45 0.34 -0.55 8.24 8.30 1lgbA1 VAL 163 HA -0.19 0.25 0.97 -0.75 4.13 4.41 1lgbA1 VAL 163 HB -0.10 0.01 -0.27 -0.04 2.12 1.73 1lgbA1 VAL 163 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 1lgbA1 VAL 163 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.82 1lgbA1 ILE 164 H 0.03 0.65 0.41 -0.55 8.25 8.79 1lgbA1 ILE 164 HA 0.03 0.30 0.94 -0.75 4.18 4.69 1lgbA1 ILE 164 HB 0.10 0.10 0.19 -0.04 1.89 2.24 1lgbA1 ILE 164 HG12 0.45 -0.05 -0.06 -0.04 1.49 1.78 1lgbA1 ILE 164 HG13 0.18 0.01 -0.37 -0.04 1.21 0.98 1lgbA1 ILE 164 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.86 1lgbA1 ILE 164 HD13 0.39 -0.01 -0.12 -0.04 0.88 1.09 1lgbA1 ALA 165 H -0.01 0.34 0.28 -0.55 8.40 8.46 1lgbA1 ALA 165 HA -0.13 0.38 1.23 -0.75 4.34 5.07 1lgbA1 ALA 165 HB3 -0.04 -0.03 0.06 -0.04 1.41 1.37 1lgbA1 PHE 166 H -0.83 0.36 0.30 -0.55 8.34 7.62 1lgbA1 PHE 166 HA -0.25 0.18 0.65 -0.75 4.62 4.44 1lgbA1 PHE 166 HB2 -0.71 -0.01 -0.01 -0.04 3.15 2.38 1lgbA1 PHE 166 HB3 -1.17 -0.02 0.04 -0.04 3.06 1.87 1lgbA1 PHE 166 HD2 -0.05 0.07 -0.28 -0.04 7.28 6.98 1lgbA1 PHE 166 HE2 -0.00 0.05 -0.25 -0.04 7.38 7.14 1lgbA1 PHE 166 HZ -0.03 0.04 -0.04 -0.04 7.32 7.24 1lgbA1 ASN 167 H -1.25 0.19 0.05 -0.55 8.53 6.98 1lgbA1 ASN 167 HA -0.27 0.17 1.00 -0.75 4.76 4.91 1lgbA1 ASN 167 HB2 -0.26 0.20 0.02 -0.04 2.88 2.80 1lgbA1 ASN 167 HB3 -0.40 -0.16 0.11 -0.04 2.79 2.30 1lgbA1 ASN 167 HD21 -0.10 0.04 -0.01 -0.04 7.03 6.91 1lgbA1 ASN 167 HD22 -0.13 0.11 -0.01 -0.04 7.74 7.66 1lgbA1 GLY 168 H -0.10 0.17 0.03 -0.55 8.43 7.99 1lgbA1 GLY 168 HA2 0.12 0.11 0.27 -0.51 4.01 4.01 1lgbA1 GLY 168 HA3 0.06 0.13 -0.03 -0.51 4.01 3.66 1lgbA1 ALA 169 H -0.08 0.05 -0.05 -0.55 8.40 7.77 1lgbA1 ALA 169 HA -0.03 0.13 0.40 -0.75 4.34 4.08 1lgbA1 ALA 169 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1lgbA1 THR 170 H -0.18 -0.07 -0.38 -0.55 8.28 7.10 1lgbA1 THR 170 HA -0.09 0.27 0.76 -0.75 4.39 4.57 1lgbA1 THR 170 HB -0.17 -0.03 -0.02 -0.04 4.32 4.05 1lgbA1 THR 170 HG23 -0.08 0.02 0.04 -0.04 1.22 1.16 1lgbA1 ASN 171 H -0.29 0.28 -0.31 -0.55 8.53 7.67 1lgbA1 ASN 171 HA -0.45 0.05 0.33 -0.75 4.76 3.93 1lgbA1 ASN 171 HB2 -0.03 0.04 -0.27 -0.04 2.88 2.57 1lgbA1 ASN 171 HB3 0.08 -0.05 0.23 -0.04 2.79 3.00 1lgbA1 ASN 171 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 1lgbA1 ASN 171 HD22 -0.02 0.06 -0.11 -0.04 7.74 7.63 1lgbA1 VAL 172 H -0.70 0.03 -0.14 -0.55 8.24 6.88 1lgbA1 VAL 172 HA -0.05 0.19 1.01 -0.75 4.13 4.53 1lgbA1 VAL 172 HB -0.10 0.16 -0.11 -0.04 2.12 2.04 1lgbA1 VAL 172 HG13 -0.18 -0.05 -0.06 -0.04 0.97 0.64 1lgbA1 VAL 172 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1lgbA1 LEU 173 H 0.11 0.20 0.12 -0.55 8.37 8.26 1lgbA1 LEU 173 HA 0.03 0.26 0.97 -0.75 4.35 4.86 1lgbA1 LEU 173 HB2 0.13 0.02 -0.08 -0.04 1.64 1.66 1lgbA1 LEU 173 HB3 0.42 -0.04 -0.06 -0.04 1.64 1.92 1lgbA1 LEU 173 HG 0.17 0.01 -0.02 -0.04 1.64 1.76 1lgbA1 LEU 173 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 1lgbA1 LEU 173 HD23 0.11 0.01 -0.15 -0.04 0.89 0.82 1lgbA1 THR 174 H 0.00 0.32 0.12 -0.55 8.28 8.18 1lgbA1 THR 174 HA 0.00 0.12 0.75 -0.75 4.39 4.50 1lgbA1 THR 174 HB -0.03 0.07 0.09 -0.04 4.32 4.41 1lgbA1 THR 174 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 1lgbA1 VAL 175 H 0.00 0.24 0.13 -0.55 8.24 8.06 1lgbA1 VAL 175 HA 0.02 0.24 0.99 -0.75 4.13 4.63 1lgbA1 VAL 175 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 1lgbA1 VAL 175 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.80 1lgbA1 VAL 175 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 1lgbA1 SER 176 H -0.02 0.44 0.23 -0.55 8.46 8.56 1lgbA1 SER 176 HA -0.01 0.13 0.75 -0.75 4.49 4.61 1lgbA1 SER 176 HB2 -0.04 0.03 0.15 -0.04 3.95 4.05 1lgbA1 SER 176 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 1lgbA1 LEU 177 H -0.03 0.23 0.06 -0.55 8.37 8.07 1lgbA1 LEU 177 HA -0.16 0.14 0.84 -0.75 4.35 4.42 1lgbA1 LEU 177 HB2 -0.16 -0.02 -0.06 -0.04 1.64 1.36 1lgbA1 LEU 177 HB3 -0.15 -0.01 0.09 -0.04 1.64 1.54 1lgbA1 LEU 177 HG -0.31 0.03 -0.25 -0.04 1.64 1.06 1lgbA1 LEU 177 HD13 -0.24 0.00 -0.13 -0.04 0.93 0.52 1lgbA1 LEU 177 HD23 -0.20 0.00 -0.23 -0.04 0.89 0.42 1lgbA1 THR 178 H -0.14 0.56 0.01 -0.55 8.28 8.16 1lgbA1 THR 178 HA -0.06 0.21 1.17 -0.75 4.39 4.95 1lgbA1 THR 178 HB -0.04 0.11 0.10 -0.04 4.32 4.44 1lgbA1 THR 178 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.90 1lgbA1 TYR 179 H 0.07 0.21 0.08 -0.55 8.29 8.10 1lgbA1 TYR 179 HA -0.01 0.23 0.67 -0.75 4.56 4.69 1lgbA1 TYR 179 HB2 0.03 -0.05 0.16 -0.04 3.06 3.17 1lgbA1 TYR 179 HB3 -0.01 0.03 0.00 -0.04 2.98 2.97 1lgbA1 TYR 179 HD2 0.01 0.11 0.02 -0.04 7.15 7.25 1lgbA1 TYR 179 HE2 -0.08 0.18 -0.15 -0.04 6.85 6.75 1lgbA1 PRO 180 HA 0.03 -0.03 0.27 -0.51 4.44 4.20 1lgbA1 PRO 180 HB2 0.03 0.03 0.16 -0.04 2.28 2.46 1lgbA1 PRO 180 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 1lgbA1 PRO 180 HG2 0.03 0.01 0.02 -0.04 2.03 2.06 1lgbA1 PRO 180 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1lgbA1 PRO 180 HD2 0.16 0.31 0.23 -0.04 3.68 4.34 1lgbA1 PRO 180 HD3 0.06 0.27 0.48 -0.04 3.65 4.41 1lgbA1 ASN 181 H 0.05 0.11 0.20 -0.55 8.53 8.34 1lgbA1 ASN 181 HA 0.02 0.02 0.21 -0.75 4.76 4.25 1lgbA1 ASN 181 HB2 0.02 0.16 -0.32 -0.04 2.88 2.70 1lgbA1 ASN 181 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 1lgbA1 ASN 181 HD21 0.00 -0.08 0.06 -0.04 7.03 6.97 1lgbA1 ASN 181 HD22 0.01 0.32 0.22 -0.04 7.74 8.25