============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 4 0.840 33.129 43.560 13.131 -99.200 -91.000 HIS 13 0.900 45.364 33.237 26.285 -99.200 -91.000 HIS 21 0.900 50.972 17.162 30.414 -99.200 -91.000 TYR 26 0.840 42.881 34.282 22.655 -99.200 -91.000 PHE 30 1.000 25.416 37.247 27.519 -99.200 -91.000 PHE 33 1.000 26.063 32.211 32.628 -99.200 -91.000 HIS 39 0.900 39.725 22.659 21.985 -99.200 -91.000 PHE 41 1.000 36.960 23.033 31.672 -99.200 -91.000 HIS 54 0.900 35.870 43.189 32.731 -99.200 -91.000 PHE 57 1.000 38.446 35.239 39.487 -99.200 -91.000 HIS 68 0.900 24.356 24.002 29.458 -99.200 -91.000 PHE 82 1.000 35.250 36.423 35.692 -99.200 -91.000 PHE 85 1.000 34.133 39.326 30.717 -99.200 -91.000 PHE 91 1.000 26.948 34.774 22.132 -99.200 -91.000 PHE 107 1.000 43.945 40.159 26.851 -99.200 -91.000 PHE 121 1.000 30.601 27.248 1.182 -99.200 -91.000 PHE 128 1.000 34.150 20.569 14.667 -99.200 -91.000 TRP 129 1.040 28.147 25.811 10.066 -99.200 -91.000 TRP6 129 1.020 26.994 27.116 8.467 -99.200 -91.000 HIS 131 0.900 37.345 29.846 9.732 -99.200 -91.000 TRP 132 1.040 38.807 27.714 3.138 -99.200 -91.000 TRP6 132 1.020 36.513 27.374 2.689 -99.200 -91.000 PHE 151 1.000 22.109 39.054 16.211 -99.200 -91.000 HIS 156 0.900 39.668 28.428 14.335 -99.200 -91.000 PHE 161 1.000 46.304 15.793 11.077 -99.200 -91.000 TYR 167 0.840 36.913 21.919 8.891 -99.200 -91.000 PHE 168 1.000 31.822 28.915 12.119 -99.200 -91.000 PHE 175 1.000 25.277 29.933 23.205 -99.200 -91.000 TRP 186 1.040 24.428 26.091 35.727 -99.200 -91.000 TRP6 186 1.020 26.007 26.997 34.206 -99.200 -91.000 TRP 190 1.040 32.710 16.258 30.516 -99.200 -91.000 TRP6 190 1.020 33.998 17.449 28.932 -99.200 -91.000 TRP 199 1.040 33.298 15.716 20.182 -99.200 -91.000 TRP6 199 1.020 34.413 17.408 21.398 -99.200 -91.000 HIS 202 0.900 35.347 17.218 9.834 -99.200 -91.000 PHE 205 1.000 44.280 12.533 15.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lvbB1 PRO 8 HA 0.02 -0.10 0.21 -0.51 4.44 4.06 1lvbB1 PRO 8 HB2 0.03 0.03 -0.11 -0.04 2.28 2.18 1lvbB1 PRO 8 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 1lvbB1 PRO 8 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 1lvbB1 PRO 8 HG3 0.02 -0.02 0.03 -0.04 2.03 2.01 1lvbB1 PRO 8 HD2 0.00 -0.01 0.05 -0.04 3.68 3.68 1lvbB1 PRO 8 HD3 0.00 -0.03 0.03 -0.04 3.65 3.62 1lvbB1 ARG 9 H 0.02 0.08 0.06 -0.55 8.46 8.07 1lvbB1 ARG 9 HA -0.12 0.06 0.46 -0.75 4.34 3.99 1lvbB1 ARG 9 HB2 -0.15 0.05 0.05 -0.04 1.90 1.81 1lvbB1 ARG 9 HB3 -0.11 -0.03 0.07 -0.04 1.80 1.69 1lvbB1 ARG 9 HG2 -1.63 -0.02 -0.22 -0.04 1.67 -0.24 1lvbB1 ARG 9 HG3 -0.79 0.05 -0.52 -0.04 1.67 0.37 1lvbB1 ARG 9 HD2 -0.37 0.04 -0.10 -0.04 3.22 2.75 1lvbB1 ARG 9 HD3 -0.23 -0.03 -0.03 -0.04 3.22 2.89 1lvbB1 ASP 10 H -0.17 0.16 0.17 -0.55 8.40 8.01 1lvbB1 ASP 10 HA -0.02 0.13 0.78 -0.75 4.63 4.76 1lvbB1 ASP 10 HB2 -0.04 0.08 0.10 -0.04 2.71 2.81 1lvbB1 ASP 10 HB3 -0.08 0.01 0.21 -0.04 2.70 2.81 1lvbB1 TYR 11 H 0.15 0.24 0.12 -0.55 8.29 8.25 1lvbB1 TYR 11 HA -0.03 0.25 0.81 -0.75 4.56 4.84 1lvbB1 TYR 11 HB2 -0.03 0.08 0.04 -0.04 3.06 3.11 1lvbB1 TYR 11 HB3 -0.04 -0.05 0.14 -0.04 2.98 2.99 1lvbB1 TYR 11 HD2 -0.04 0.04 -0.06 -0.04 7.15 7.05 1lvbB1 TYR 11 HE2 -0.03 0.00 -0.13 -0.04 6.85 6.65 1lvbB1 ASN 12 H 0.04 0.10 -0.15 -0.55 8.53 7.97 1lvbB1 ASN 12 HA 0.04 0.07 0.46 -0.75 4.76 4.58 1lvbB1 ASN 12 HB2 0.02 0.03 0.06 -0.04 2.88 2.94 1lvbB1 ASN 12 HB3 0.03 0.04 0.00 -0.04 2.79 2.82 1lvbB1 ASN 12 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 1lvbB1 ASN 12 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 1lvbB1 PRO 13 HA 0.02 0.08 0.35 -0.51 4.44 4.38 1lvbB1 PRO 13 HB2 -0.03 0.08 -0.08 -0.04 2.28 2.21 1lvbB1 PRO 13 HB3 -0.01 0.02 0.05 -0.04 2.02 2.03 1lvbB1 PRO 13 HG2 -0.04 0.10 0.01 -0.04 2.03 2.06 1lvbB1 PRO 13 HG3 -0.01 0.02 -0.00 -0.04 2.03 1.99 1lvbB1 PRO 13 HD2 -0.03 0.25 -0.24 -0.04 3.68 3.62 1lvbB1 PRO 13 HD3 -0.01 -0.05 -0.04 -0.04 3.65 3.51 1lvbB1 ILE 14 H 0.03 0.26 -0.70 -0.55 8.25 7.29 1lvbB1 ILE 14 HA 0.00 0.18 0.87 -0.75 4.18 4.49 1lvbB1 ILE 14 HB 0.08 0.09 0.14 -0.04 1.89 2.15 1lvbB1 ILE 14 HG12 -0.07 -0.00 -0.02 -0.04 1.49 1.36 1lvbB1 ILE 14 HG13 -0.02 -0.08 -0.16 -0.04 1.21 0.91 1lvbB1 ILE 14 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1lvbB1 ILE 14 HD13 0.03 0.04 -0.03 -0.04 0.88 0.88 1lvbB1 SER 15 H 0.04 0.50 0.20 -0.55 8.46 8.66 1lvbB1 SER 15 HA -0.00 0.07 0.33 -0.75 4.49 4.13 1lvbB1 SER 15 HB2 -0.03 0.08 0.06 -0.04 3.95 4.02 1lvbB1 SER 15 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 1lvbB1 SER 16 H 0.05 0.53 -0.26 -0.55 8.46 8.22 1lvbB1 SER 16 HA 0.09 0.06 0.45 -0.75 4.49 4.34 1lvbB1 SER 16 HB2 0.11 -0.05 0.08 -0.04 3.95 4.05 1lvbB1 SER 16 HB3 0.07 -0.06 0.07 -0.04 3.93 3.97 1lvbB1 THR 17 H 0.05 0.47 -0.42 -0.55 8.28 7.84 1lvbB1 THR 17 HA 0.10 0.11 0.80 -0.75 4.39 4.65 1lvbB1 THR 17 HB -0.13 0.07 0.26 -0.04 4.32 4.48 1lvbB1 THR 17 HG23 0.09 -0.02 0.03 -0.04 1.22 1.28 1lvbB1 ILE 18 H 0.07 0.32 -0.22 -0.55 8.25 7.87 1lvbB1 ILE 18 HA 0.06 0.22 0.83 -0.75 4.18 4.54 1lvbB1 ILE 18 HB 0.09 0.07 0.16 -0.04 1.89 2.17 1lvbB1 ILE 18 HG12 0.04 0.05 0.07 -0.04 1.49 1.60 1lvbB1 ILE 18 HG13 0.02 0.03 0.06 -0.04 1.21 1.28 1lvbB1 ILE 18 HG23 0.21 -0.02 -0.04 -0.04 0.93 1.03 1lvbB1 ILE 18 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.66 1lvbB1 CYS 19 H 0.16 0.65 0.46 -0.55 8.50 9.21 1lvbB1 CYS 19 HA 0.27 0.29 1.06 -0.75 4.58 5.44 1lvbB1 CYS 19 HB2 0.08 -0.11 -0.07 -0.04 2.97 2.84 1lvbB1 CYS 19 HB3 0.14 -0.01 -0.08 -0.04 2.97 2.97 1lvbB1 HIS 20 H 0.16 0.67 0.41 -0.55 8.41 9.11 1lvbB1 HIS 20 HA -0.28 0.21 1.06 -0.75 4.63 4.86 1lvbB1 HIS 20 HB2 0.25 0.01 0.04 -0.04 3.26 3.53 1lvbB1 HIS 20 HB3 -0.03 -0.09 0.18 -0.04 3.20 3.21 1lvbB1 HIS 20 HD2 -0.06 -0.08 -0.19 -0.04 6.97 6.59 1lvbB1 HIS 20 HE1 -0.16 -0.02 -0.05 -0.04 7.75 7.47 1lvbB1 LEU 21 H -0.61 1.03 0.49 -0.55 8.37 8.73 1lvbB1 LEU 21 HA -0.15 0.37 1.16 -0.75 4.35 4.97 1lvbB1 LEU 21 HB2 -0.22 -0.04 -0.01 -0.04 1.64 1.33 1lvbB1 LEU 21 HB3 -0.14 -0.04 -0.07 -0.04 1.64 1.35 1lvbB1 LEU 21 HG -0.09 0.02 -0.35 -0.04 1.64 1.18 1lvbB1 LEU 21 HD13 -0.06 -0.00 -0.27 -0.04 0.93 0.56 1lvbB1 LEU 21 HD23 -0.02 0.02 -0.26 -0.04 0.89 0.59 1lvbB1 THR 22 H -0.10 0.49 0.32 -0.55 8.28 8.45 1lvbB1 THR 22 HA -0.12 0.28 1.14 -0.75 4.39 4.93 1lvbB1 THR 22 HB -0.00 -0.11 0.19 -0.04 4.32 4.35 1lvbB1 THR 22 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1lvbB1 ASN 23 H -0.08 0.91 0.36 -0.55 8.53 9.18 1lvbB1 ASN 23 HA -0.03 0.22 0.99 -0.75 4.76 5.18 1lvbB1 ASN 23 HB2 -0.17 0.04 0.11 -0.04 2.88 2.82 1lvbB1 ASN 23 HB3 -0.07 -0.10 0.32 -0.04 2.79 2.91 1lvbB1 ASN 23 HD21 0.10 0.06 -0.02 -0.04 7.03 7.13 1lvbB1 ASN 23 HD22 -0.29 0.34 0.06 -0.04 7.74 7.81 1lvbB1 GLU 24 H 0.02 0.71 0.35 -0.55 8.60 9.13 1lvbB1 GLU 24 HA 0.03 0.30 0.96 -0.75 4.29 4.82 1lvbB1 GLU 24 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1lvbB1 GLU 24 HB3 0.02 -0.11 0.13 -0.04 1.99 1.99 1lvbB1 GLU 24 HG2 0.02 0.02 -0.11 -0.04 2.34 2.22 1lvbB1 GLU 24 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.24 1lvbB1 SER 25 H 0.06 0.89 0.25 -0.55 8.46 9.12 1lvbB1 SER 25 HA 0.05 0.12 0.73 -0.75 4.49 4.64 1lvbB1 SER 25 HB2 0.05 0.09 -0.20 -0.04 3.95 3.85 1lvbB1 SER 25 HB3 0.04 0.02 -0.21 -0.04 3.93 3.74 1lvbB1 ASP 26 H 0.04 0.27 0.14 -0.55 8.40 8.30 1lvbB1 ASP 26 HA 0.05 0.03 0.36 -0.75 4.63 4.32 1lvbB1 ASP 26 HB2 0.00 0.12 -0.04 -0.04 2.71 2.75 1lvbB1 ASP 26 HB3 0.03 0.02 0.16 -0.04 2.70 2.86 1lvbB1 GLY 27 H 0.07 0.04 -0.24 -0.55 8.43 7.75 1lvbB1 GLY 27 HA2 0.03 -0.03 0.25 -0.51 4.01 3.74 1lvbB1 GLY 27 HA3 0.06 0.06 0.37 -0.51 4.01 4.00 1lvbB1 HIS 28 H 0.19 0.54 -0.36 -0.55 8.41 8.23 1lvbB1 HIS 28 HA 0.01 0.16 0.89 -0.75 4.63 4.93 1lvbB1 HIS 28 HB2 0.01 0.09 -0.00 -0.04 3.26 3.32 1lvbB1 HIS 28 HB3 0.01 -0.03 0.05 -0.04 3.20 3.19 1lvbB1 HIS 28 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 1lvbB1 HIS 28 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 1lvbB1 THR 29 H 0.07 0.24 0.19 -0.55 8.28 8.24 1lvbB1 THR 29 HA 0.04 0.52 1.13 -0.75 4.39 5.32 1lvbB1 THR 29 HB 0.02 0.02 -0.11 -0.04 4.32 4.21 1lvbB1 THR 29 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.88 1lvbB1 THR 30 H 0.00 0.53 0.36 -0.55 8.28 8.62 1lvbB1 THR 30 HA 0.03 0.14 0.96 -0.75 4.39 4.78 1lvbB1 THR 30 HB -0.04 0.04 0.24 -0.04 4.32 4.52 1lvbB1 THR 30 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1lvbB1 SER 31 H 0.02 0.21 0.21 -0.55 8.46 8.35 1lvbB1 SER 31 HA -0.17 0.43 1.32 -0.75 4.49 5.31 1lvbB1 SER 31 HB2 -0.06 0.09 0.12 -0.04 3.95 4.06 1lvbB1 SER 31 HB3 0.02 -0.10 -0.03 -0.04 3.93 3.78 1lvbB1 LEU 32 H -0.39 0.64 0.46 -0.55 8.37 8.53 1lvbB1 LEU 32 HA -0.04 0.24 0.58 -0.75 4.35 4.37 1lvbB1 LEU 32 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 1lvbB1 LEU 32 HB3 0.05 0.00 0.08 -0.04 1.64 1.73 1lvbB1 LEU 32 HG -0.14 -0.08 -0.36 -0.04 1.64 1.01 1lvbB1 LEU 32 HD13 -0.13 0.02 -0.20 -0.04 0.93 0.58 1lvbB1 LEU 32 HD23 -0.25 -0.03 -0.18 -0.04 0.89 0.39 1lvbB1 TYR 33 H 0.21 0.77 0.38 -0.55 8.29 9.09 1lvbB1 TYR 33 HA 0.04 0.21 1.28 -0.75 4.56 5.33 1lvbB1 TYR 33 HB2 0.09 -0.04 -0.07 -0.04 3.06 3.01 1lvbB1 TYR 33 HB3 0.10 0.06 0.12 -0.04 2.98 3.22 1lvbB1 TYR 33 HD2 0.19 0.08 -0.04 -0.04 7.15 7.35 1lvbB1 TYR 33 HE2 0.24 -0.03 -0.08 -0.04 6.85 6.93 1lvbB1 GLY 34 H 0.20 0.60 0.46 -0.55 8.43 9.14 1lvbB1 GLY 34 HA2 0.09 0.24 0.90 -0.51 4.01 4.72 1lvbB1 GLY 34 HA3 0.06 -0.07 0.25 -0.51 4.01 3.74 1lvbB1 ILE 35 H 0.08 0.74 0.36 -0.55 8.25 8.89 1lvbB1 ILE 35 HA 0.01 0.20 1.01 -0.75 4.18 4.64 1lvbB1 ILE 35 HB 0.19 -0.07 0.19 -0.04 1.89 2.16 1lvbB1 ILE 35 HG12 0.07 0.01 -0.05 -0.04 1.49 1.49 1lvbB1 ILE 35 HG13 0.10 0.04 -0.21 -0.04 1.21 1.10 1lvbB1 ILE 35 HG23 0.18 0.02 -0.11 -0.04 0.93 0.98 1lvbB1 ILE 35 HD13 0.15 -0.03 -0.04 -0.04 0.88 0.92 1lvbB1 GLY 36 H -0.39 0.76 0.31 -0.55 8.43 8.57 1lvbB1 GLY 36 HA2 -0.20 0.16 0.69 -0.51 4.01 4.16 1lvbB1 GLY 36 HA3 -1.68 0.02 0.39 -0.51 4.01 2.23 1lvbB1 PHE 37 H 0.26 0.74 0.12 -0.55 8.34 8.91 1lvbB1 PHE 37 HA 0.16 0.13 0.60 -0.75 4.62 4.75 1lvbB1 PHE 37 HB2 0.21 0.06 -0.25 -0.04 3.15 3.13 1lvbB1 PHE 37 HB3 0.21 -0.06 -0.00 -0.04 3.06 3.17 1lvbB1 PHE 37 HD2 0.27 -0.02 -0.14 -0.04 7.28 7.35 1lvbB1 PHE 37 HE2 0.13 0.09 -0.18 -0.04 7.38 7.38 1lvbB1 PHE 37 HZ 0.08 0.05 -0.08 -0.04 7.32 7.32 1lvbB1 GLY 38 H -0.12 0.55 -0.03 -0.55 8.43 8.29 1lvbB1 GLY 38 HA2 -0.11 0.24 0.39 -0.51 4.01 4.02 1lvbB1 GLY 38 HA3 -0.13 0.03 0.47 -0.51 4.01 3.87 1lvbB1 PRO 39 HA 0.03 0.16 0.59 -0.51 4.44 4.71 1lvbB1 PRO 39 HB2 -0.27 -0.04 0.14 -0.04 2.28 2.08 1lvbB1 PRO 39 HB3 -0.20 0.01 0.11 -0.04 2.02 1.90 1lvbB1 PRO 39 HG2 -1.62 0.05 -0.04 -0.04 2.03 0.38 1lvbB1 PRO 39 HG3 -0.51 -0.03 0.06 -0.04 2.03 1.52 1lvbB1 PRO 39 HD2 -0.54 0.17 0.27 -0.04 3.68 3.55 1lvbB1 PRO 39 HD3 -0.26 0.04 0.20 -0.04 3.65 3.59 1lvbB1 PHE 40 H 0.04 0.55 -0.30 -0.55 8.34 8.07 1lvbB1 PHE 40 HA 0.10 0.35 1.12 -0.75 4.62 5.43 1lvbB1 PHE 40 HB2 0.19 0.05 -0.02 -0.04 3.15 3.33 1lvbB1 PHE 40 HB3 0.15 -0.08 -0.04 -0.04 3.06 3.04 1lvbB1 PHE 40 HD2 0.15 0.05 -0.14 -0.04 7.28 7.31 1lvbB1 PHE 40 HE2 0.03 0.10 -0.04 -0.04 7.38 7.43 1lvbB1 PHE 40 HZ 0.23 -0.04 -0.07 -0.04 7.32 7.39 1lvbB1 ILE 41 H 0.26 0.45 0.26 -0.55 8.25 8.67 1lvbB1 ILE 41 HA 0.11 0.21 0.72 -0.75 4.18 4.46 1lvbB1 ILE 41 HB 0.07 -0.05 0.04 -0.04 1.89 1.90 1lvbB1 ILE 41 HG12 0.10 0.04 -0.13 -0.04 1.49 1.46 1lvbB1 ILE 41 HG13 0.10 0.04 -0.48 -0.04 1.21 0.82 1lvbB1 ILE 41 HG23 0.04 -0.02 -0.34 -0.04 0.93 0.57 1lvbB1 ILE 41 HD13 -0.03 -0.02 -0.19 -0.04 0.88 0.60 1lvbB1 ILE 42 H 0.11 0.79 0.27 -0.55 8.25 8.87 1lvbB1 ILE 42 HA 0.08 0.22 0.94 -0.75 4.18 4.67 1lvbB1 ILE 42 HB 0.12 -0.04 0.20 -0.04 1.89 2.13 1lvbB1 ILE 42 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.39 1lvbB1 ILE 42 HG13 0.10 -0.02 -0.10 -0.04 1.21 1.15 1lvbB1 ILE 42 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 1lvbB1 ILE 42 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 1lvbB1 THR 43 H 0.06 0.79 0.38 -0.55 8.28 8.96 1lvbB1 THR 43 HA 0.06 0.11 0.70 -0.75 4.39 4.51 1lvbB1 THR 43 HB 0.03 -0.03 -0.24 -0.04 4.32 4.04 1lvbB1 THR 43 HG23 0.03 0.03 -0.26 -0.04 1.22 0.97 1lvbB1 ASN 44 H -0.02 0.15 0.13 -0.55 8.53 8.25 1lvbB1 ASN 44 HA 0.06 0.34 0.60 -0.75 4.76 5.01 1lvbB1 ASN 44 HB2 -0.41 -0.05 -0.04 -0.04 2.88 2.34 1lvbB1 ASN 44 HB3 0.02 -0.15 0.04 -0.04 2.79 2.65 1lvbB1 ASN 44 HD21 0.20 0.34 0.18 -0.04 7.03 7.71 1lvbB1 ASN 44 HD22 0.29 -0.07 0.10 -0.04 7.74 8.01 1lvbB1 LYS 45 H 0.14 0.07 -0.06 -0.55 8.42 8.02 1lvbB1 LYS 45 HA 0.19 0.16 0.29 -0.75 4.32 4.21 1lvbB1 LYS 45 HB2 -0.07 0.11 0.20 -0.04 1.87 2.06 1lvbB1 LYS 45 HB3 0.31 -0.10 0.09 -0.04 1.79 2.05 1lvbB1 LYS 45 HG2 0.63 -0.04 -0.19 -0.04 1.46 1.82 1lvbB1 LYS 45 HG3 -0.30 0.02 -0.01 -0.04 1.46 1.13 1lvbB1 LYS 45 HD2 -0.71 -0.03 -0.06 -0.04 1.69 0.86 1lvbB1 LYS 45 HD3 -0.21 -0.05 -0.09 -0.04 1.68 1.28 1lvbB1 LYS 45 HE2 -0.58 -0.13 0.02 -0.04 2.99 2.26 1lvbB1 LYS 45 HE3 -0.42 0.14 0.19 -0.04 2.99 2.86 1lvbB1 HIS 46 H 0.42 0.09 -0.22 -0.55 8.41 8.15 1lvbB1 HIS 46 HA 0.35 0.09 0.16 -0.75 4.63 4.47 1lvbB1 HIS 46 HB2 0.11 0.04 0.03 -0.04 3.26 3.41 1lvbB1 HIS 46 HB3 0.24 -0.04 -0.01 -0.04 3.20 3.34 1lvbB1 HIS 46 HD2 0.06 -0.00 -0.17 -0.04 6.97 6.82 1lvbB1 HIS 46 HE1 0.12 0.05 0.06 -0.04 7.75 7.93 1lvbB1 LEU 47 H -0.05 0.42 -1.06 -0.55 8.37 7.14 1lvbB1 LEU 47 HA -0.19 0.01 0.32 -0.75 4.35 3.73 1lvbB1 LEU 47 HB2 -0.24 0.12 -0.03 -0.04 1.64 1.46 1lvbB1 LEU 47 HB3 -0.53 0.05 -0.13 -0.04 1.64 0.99 1lvbB1 LEU 47 HG -0.24 0.00 -0.13 -0.04 1.64 1.23 1lvbB1 LEU 47 HD13 -0.56 -0.00 -0.20 -0.04 0.93 0.13 1lvbB1 LEU 47 HD23 -0.27 -0.03 -0.03 -0.04 0.89 0.52 1lvbB1 PHE 48 H 0.28 0.54 -0.25 -0.55 8.34 8.35 1lvbB1 PHE 48 HA 0.10 0.32 0.84 -0.75 4.62 5.13 1lvbB1 PHE 48 HB2 0.57 0.04 0.05 -0.04 3.15 3.77 1lvbB1 PHE 48 HB3 0.23 0.05 0.12 -0.04 3.06 3.41 1lvbB1 PHE 48 HD2 0.17 0.06 -0.04 -0.04 7.28 7.43 1lvbB1 PHE 48 HE2 0.08 -0.05 -0.16 -0.04 7.38 7.21 1lvbB1 PHE 48 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 1lvbB1 ARG 49 H 0.10 0.39 -0.58 -0.55 8.46 7.82 1lvbB1 ARG 49 HA 0.05 -0.06 0.35 -0.75 4.34 3.93 1lvbB1 ARG 49 HB2 0.10 0.20 0.05 -0.04 1.90 2.21 1lvbB1 ARG 49 HB3 0.04 -0.03 -0.08 -0.04 1.80 1.69 1lvbB1 ARG 49 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1lvbB1 ARG 49 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1lvbB1 ARG 49 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 1lvbB1 ARG 49 HD3 -0.01 -0.01 -0.18 -0.04 3.22 2.97 1lvbB1 ARG 50 H 0.07 0.21 -0.28 -0.55 8.46 7.91 1lvbB1 ARG 50 HA -0.01 0.22 0.60 -0.75 4.34 4.40 1lvbB1 ARG 50 HB2 0.03 -0.01 -0.17 -0.04 1.90 1.71 1lvbB1 ARG 50 HB3 0.01 -0.10 -0.10 -0.04 1.80 1.57 1lvbB1 ARG 50 HG2 -0.05 0.13 -0.23 -0.04 1.67 1.48 1lvbB1 ARG 50 HG3 -0.01 -0.07 -0.45 -0.04 1.67 1.09 1lvbB1 ARG 50 HD2 0.00 0.02 -0.18 -0.04 3.22 3.03 1lvbB1 ARG 50 HD3 -0.10 -0.01 -0.17 -0.04 3.22 2.90 1lvbB1 ASN 51 H 0.04 0.17 -0.16 -0.55 8.53 8.03 1lvbB1 ASN 51 HA 0.22 0.05 0.44 -0.75 4.76 4.71 1lvbB1 ASN 51 HB2 0.22 0.20 -0.31 -0.04 2.88 2.95 1lvbB1 ASN 51 HB3 0.04 0.07 -0.13 -0.04 2.79 2.73 1lvbB1 ASN 51 HD21 -0.11 -0.07 -0.15 -0.04 7.03 6.66 1lvbB1 ASN 51 HD22 -0.06 0.55 -0.36 -0.04 7.74 7.82 1lvbB1 ASN 52 H 0.08 0.14 -0.11 -0.55 8.53 8.09 1lvbB1 ASN 52 HA 0.04 0.08 0.51 -0.75 4.76 4.64 1lvbB1 ASN 52 HB2 0.02 0.20 -0.13 -0.04 2.88 2.93 1lvbB1 ASN 52 HB3 0.02 -0.07 0.02 -0.04 2.79 2.72 1lvbB1 ASN 52 HD21 0.01 0.01 0.09 -0.04 7.03 7.10 1lvbB1 ASN 52 HD22 0.01 -0.04 0.09 -0.04 7.74 7.76 1lvbB1 GLY 53 H 0.07 0.07 0.04 -0.55 8.43 8.07 1lvbB1 GLY 53 HA2 0.04 0.10 0.67 -0.51 4.01 4.31 1lvbB1 GLY 53 HA3 0.05 0.38 0.68 -0.51 4.01 4.60 1lvbB1 THR 54 H 0.04 0.57 0.40 -0.55 8.28 8.74 1lvbB1 THR 54 HA 0.05 0.20 0.99 -0.75 4.39 4.87 1lvbB1 THR 54 HB 0.02 0.09 0.05 -0.04 4.32 4.44 1lvbB1 THR 54 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1lvbB1 LEU 55 H 0.05 0.46 0.23 -0.55 8.37 8.56 1lvbB1 LEU 55 HA 0.01 0.35 1.11 -0.75 4.35 5.06 1lvbB1 LEU 55 HB2 0.07 -0.03 -0.09 -0.04 1.64 1.55 1lvbB1 LEU 55 HB3 0.07 -0.08 0.12 -0.04 1.64 1.71 1lvbB1 LEU 55 HG 0.01 0.03 -0.41 -0.04 1.64 1.23 1lvbB1 LEU 55 HD13 -0.09 0.04 -0.19 -0.04 0.93 0.65 1lvbB1 LEU 55 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 1lvbB1 LEU 56 H 0.00 0.64 0.33 -0.55 8.37 8.79 1lvbB1 LEU 56 HA 0.05 0.11 0.81 -0.75 4.35 4.56 1lvbB1 LEU 56 HB2 0.02 0.00 0.14 -0.04 1.64 1.76 1lvbB1 LEU 56 HB3 0.02 -0.02 0.14 -0.04 1.64 1.73 1lvbB1 LEU 56 HG 0.02 -0.05 -0.05 -0.04 1.64 1.52 1lvbB1 LEU 56 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1lvbB1 LEU 56 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 1lvbB1 VAL 57 H 0.13 0.84 0.40 -0.55 8.24 9.06 1lvbB1 VAL 57 HA 0.04 0.31 1.14 -0.75 4.13 4.86 1lvbB1 VAL 57 HB 0.22 -0.03 0.16 -0.04 2.12 2.43 1lvbB1 VAL 57 HG13 0.15 0.00 -0.22 -0.04 0.97 0.87 1lvbB1 VAL 57 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.66 1lvbB1 GLN 58 H 0.02 0.69 0.34 -0.55 8.47 8.97 1lvbB1 GLN 58 HA -0.05 0.27 1.20 -0.75 4.36 5.03 1lvbB1 GLN 58 HB2 -0.11 -0.06 -0.03 -0.04 2.15 1.91 1lvbB1 GLN 58 HB3 -0.14 0.00 0.15 -0.04 2.02 1.99 1lvbB1 GLN 58 HG2 -1.62 -0.02 -0.29 -0.04 2.40 0.43 1lvbB1 GLN 58 HG3 -0.51 0.09 -0.06 -0.04 2.39 1.86 1lvbB1 GLN 58 HE21 -0.01 0.01 -0.11 -0.04 6.97 6.82 1lvbB1 GLN 58 HE22 -0.18 0.05 -0.10 -0.04 7.69 7.41 1lvbB1 SER 59 H -0.09 0.58 0.34 -0.55 8.46 8.74 1lvbB1 SER 59 HA 0.10 0.28 0.74 -0.75 4.49 4.86 1lvbB1 SER 59 HB2 0.26 0.13 0.12 -0.04 3.95 4.41 1lvbB1 SER 59 HB3 0.28 0.03 -0.20 -0.04 3.93 3.99 1lvbB1 LEU 60 H 0.24 0.35 0.17 -0.55 8.37 8.57 1lvbB1 LEU 60 HA 0.25 0.08 0.42 -0.75 4.35 4.34 1lvbB1 LEU 60 HB2 0.20 0.09 0.13 -0.04 1.64 2.02 1lvbB1 LEU 60 HB3 0.18 -0.04 0.11 -0.04 1.64 1.86 1lvbB1 LEU 60 HG 0.31 0.06 0.08 -0.04 1.64 2.06 1lvbB1 LEU 60 HD13 0.12 0.01 0.05 -0.04 0.93 1.08 1lvbB1 LEU 60 HD23 0.22 -0.00 -0.03 -0.04 0.89 1.04 1lvbB1 HIS 61 H 0.05 0.03 -0.47 -0.55 8.41 7.47 1lvbB1 HIS 61 HA -0.04 0.08 0.53 -0.75 4.63 4.44 1lvbB1 HIS 61 HB2 -0.16 0.03 -0.07 -0.04 3.26 3.02 1lvbB1 HIS 61 HB3 -0.19 -0.01 -0.00 -0.04 3.20 2.95 1lvbB1 HIS 61 HD2 -0.03 -0.07 -0.24 -0.04 6.97 6.58 1lvbB1 HIS 61 HE1 -0.72 0.12 -0.07 -0.04 7.75 7.04 1lvbB1 GLY 62 H 0.07 0.37 -0.14 -0.55 8.43 8.18 1lvbB1 GLY 62 HA2 0.04 0.02 0.25 -0.51 4.01 3.81 1lvbB1 GLY 62 HA3 0.06 0.16 0.82 -0.51 4.01 4.53 1lvbB1 VAL 63 H 0.05 0.15 0.16 -0.55 8.24 8.04 1lvbB1 VAL 63 HA 0.07 0.33 1.10 -0.75 4.13 4.87 1lvbB1 VAL 63 HB 0.02 -0.05 0.16 -0.04 2.12 2.21 1lvbB1 VAL 63 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1lvbB1 VAL 63 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.80 1lvbB1 PHE 64 H 0.26 0.85 0.38 -0.55 8.34 9.29 1lvbB1 PHE 64 HA 0.08 0.10 0.88 -0.75 4.62 4.93 1lvbB1 PHE 64 HB2 0.23 0.04 -0.09 -0.04 3.15 3.29 1lvbB1 PHE 64 HB3 0.28 0.03 0.09 -0.04 3.06 3.42 1lvbB1 PHE 64 HD2 0.09 -0.01 -0.24 -0.04 7.28 7.08 1lvbB1 PHE 64 HE2 0.06 0.03 -0.21 -0.04 7.38 7.22 1lvbB1 PHE 64 HZ 0.09 -0.12 -0.15 -0.04 7.32 7.09 1lvbB1 LYS 65 H -0.54 0.19 0.14 -0.55 8.42 7.65 1lvbB1 LYS 65 HA 0.05 0.33 1.27 -0.75 4.32 5.21 1lvbB1 LYS 65 HB2 -0.05 0.00 -0.14 -0.04 1.87 1.64 1lvbB1 LYS 65 HB3 -0.13 -0.03 0.06 -0.04 1.79 1.64 1lvbB1 LYS 65 HG2 -0.04 -0.03 -0.47 -0.04 1.46 0.88 1lvbB1 LYS 65 HG3 -0.00 0.05 -0.19 -0.04 1.46 1.28 1lvbB1 LYS 65 HD2 -0.02 0.00 -0.10 -0.04 1.69 1.53 1lvbB1 LYS 65 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.48 1lvbB1 LYS 65 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.85 1lvbB1 LYS 65 HE3 0.00 -0.00 -0.14 -0.04 2.99 2.81 1lvbB1 VAL 66 H 0.09 0.80 0.29 -0.55 8.24 8.87 1lvbB1 VAL 66 HA 0.09 0.08 0.67 -0.75 4.13 4.22 1lvbB1 VAL 66 HB 0.09 -0.13 0.19 -0.04 2.12 2.23 1lvbB1 VAL 66 HG13 0.09 -0.03 -0.23 -0.04 0.97 0.76 1lvbB1 VAL 66 HG23 0.19 0.05 -0.07 -0.04 0.95 1.09 1lvbB1 LYS 67 H 0.01 0.18 0.17 -0.55 8.42 8.22 1lvbB1 LYS 67 HA 0.00 0.09 0.46 -0.75 4.32 4.12 1lvbB1 LYS 67 HB2 0.00 -0.03 0.13 -0.04 1.87 1.94 1lvbB1 LYS 67 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1lvbB1 LYS 67 HG2 -0.03 0.00 -0.00 -0.04 1.46 1.39 1lvbB1 LYS 67 HG3 -0.05 0.09 0.04 -0.04 1.46 1.50 1lvbB1 LYS 67 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.66 1lvbB1 LYS 67 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1lvbB1 LYS 67 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1lvbB1 LYS 67 HE3 -0.08 0.06 0.04 -0.04 2.99 2.97 1lvbB1 ASN 68 H 0.04 0.10 -0.10 -0.55 8.53 8.03 1lvbB1 ASN 68 HA 0.04 0.36 1.02 -0.75 4.76 5.43 1lvbB1 ASN 68 HB2 0.02 0.03 -0.09 -0.04 2.88 2.80 1lvbB1 ASN 68 HB3 0.03 -0.02 0.13 -0.04 2.79 2.89 1lvbB1 ASN 68 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1lvbB1 ASN 68 HD22 0.02 0.01 -0.03 -0.04 7.74 7.71 1lvbB1 THR 69 H 0.07 0.67 0.10 -0.55 8.28 8.57 1lvbB1 THR 69 HA 0.12 0.10 0.33 -0.75 4.39 4.19 1lvbB1 THR 69 HB 0.30 0.12 -0.09 -0.04 4.32 4.61 1lvbB1 THR 69 HG23 0.12 0.08 -0.38 -0.04 1.22 1.01 1lvbB1 THR 70 H 0.06 0.06 -0.22 -0.55 8.28 7.63 1lvbB1 THR 70 HA 0.03 0.11 0.27 -0.75 4.39 4.05 1lvbB1 THR 70 HB 0.02 0.05 0.10 -0.04 4.32 4.45 1lvbB1 THR 70 HG23 0.04 0.06 0.03 -0.04 1.22 1.31 1lvbB1 THR 71 H 0.04 0.25 -0.53 -0.55 8.28 7.48 1lvbB1 THR 71 HA 0.02 0.17 0.78 -0.75 4.39 4.61 1lvbB1 THR 71 HB 0.02 -0.01 0.13 -0.04 4.32 4.41 1lvbB1 THR 71 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 1lvbB1 LEU 72 H 0.03 0.51 -0.20 -0.55 8.37 8.17 1lvbB1 LEU 72 HA 0.02 0.01 0.57 -0.75 4.35 4.20 1lvbB1 LEU 72 HB2 0.09 -0.07 0.20 -0.04 1.64 1.82 1lvbB1 LEU 72 HB3 0.05 0.01 0.11 -0.04 1.64 1.76 1lvbB1 LEU 72 HG 0.10 0.10 -0.08 -0.04 1.64 1.72 1lvbB1 LEU 72 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1lvbB1 LEU 72 HD23 0.23 -0.04 -0.08 -0.04 0.89 0.97 1lvbB1 GLN 73 H -0.03 0.14 0.26 -0.55 8.47 8.30 1lvbB1 GLN 73 HA 0.08 0.22 0.62 -0.75 4.36 4.53 1lvbB1 GLN 73 HB2 -0.25 -0.01 0.19 -0.04 2.15 2.04 1lvbB1 GLN 73 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1lvbB1 GLN 73 HG2 0.01 0.03 -0.04 -0.04 2.40 2.36 1lvbB1 GLN 73 HG3 -0.08 0.02 0.09 -0.04 2.39 2.38 1lvbB1 GLN 73 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1lvbB1 GLN 73 HE22 0.05 0.02 -0.08 -0.04 7.69 7.64 1lvbB1 GLN 74 H 0.21 0.81 0.51 -0.55 8.47 9.45 1lvbB1 GLN 74 HA 0.31 0.32 1.05 -0.75 4.36 5.29 1lvbB1 GLN 74 HB2 -0.10 -0.06 -0.11 -0.04 2.15 1.84 1lvbB1 GLN 74 HB3 -0.07 0.06 -0.18 -0.04 2.02 1.78 1lvbB1 GLN 74 HG2 -0.00 0.31 0.10 -0.04 2.40 2.76 1lvbB1 GLN 74 HG3 -0.08 -0.14 -0.17 -0.04 2.39 1.96 1lvbB1 GLN 74 HE21 -0.96 0.12 -0.10 -0.04 6.97 5.99 1lvbB1 GLN 74 HE22 -0.61 0.01 -0.15 -0.04 7.69 6.90 1lvbB1 HIS 75 H 0.11 0.61 0.26 -0.55 8.41 8.84 1lvbB1 HIS 75 HA -0.38 0.31 0.97 -0.75 4.63 4.78 1lvbB1 HIS 75 HB2 -1.43 -0.03 -0.10 -0.04 3.26 1.66 1lvbB1 HIS 75 HB3 -0.52 -0.01 0.17 -0.04 3.20 2.79 1lvbB1 HIS 75 HD2 -0.30 -0.08 -0.34 -0.04 6.97 6.20 1lvbB1 HIS 75 HE1 -0.35 0.19 0.10 -0.04 7.75 7.64 1lvbB1 LEU 76 H -0.59 0.21 0.08 -0.55 8.37 7.52 1lvbB1 LEU 76 HA -0.41 0.09 0.61 -0.75 4.35 3.90 1lvbB1 LEU 76 HB2 -0.54 -0.02 0.04 -0.04 1.64 1.08 1lvbB1 LEU 76 HB3 -0.65 0.02 -0.06 -0.04 1.64 0.92 1lvbB1 LEU 76 HG -0.57 0.01 -0.08 -0.04 1.64 0.96 1lvbB1 LEU 76 HD13 -1.11 -0.01 -0.07 -0.04 0.93 -0.29 1lvbB1 LEU 76 HD23 -1.04 0.01 -0.16 -0.04 0.89 -0.33 1lvbB1 ILE 77 H -0.28 0.22 0.18 -0.55 8.25 7.82 1lvbB1 ILE 77 HA -0.18 0.13 0.72 -0.75 4.18 4.09 1lvbB1 ILE 77 HB -0.19 -0.03 0.11 -0.04 1.89 1.73 1lvbB1 ILE 77 HG12 -0.05 0.02 0.01 -0.04 1.49 1.43 1lvbB1 ILE 77 HG13 -0.04 0.06 -0.06 -0.04 1.21 1.12 1lvbB1 ILE 77 HG23 -0.12 0.04 -0.09 -0.04 0.93 0.72 1lvbB1 ILE 77 HD13 0.12 0.01 -0.13 -0.04 0.88 0.84 1lvbB1 ASP 78 H -0.20 0.18 0.13 -0.55 8.40 7.96 1lvbB1 ASP 78 HA -0.25 -0.01 0.33 -0.75 4.63 3.95 1lvbB1 ASP 78 HB2 -0.13 0.01 0.12 -0.04 2.71 2.67 1lvbB1 ASP 78 HB3 -0.13 -0.02 -0.01 -0.04 2.70 2.50 1lvbB1 GLY 79 H -0.29 0.10 0.17 -0.55 8.43 7.86 1lvbB1 GLY 79 HA2 -0.36 -0.03 0.38 -0.51 4.01 3.48 1lvbB1 GLY 79 HA3 -0.20 -0.00 0.33 -0.51 4.01 3.63 1lvbB1 ARG 80 H -0.42 0.51 -0.45 -0.55 8.46 7.56 1lvbB1 ARG 80 HA -0.36 0.09 0.98 -0.75 4.34 4.29 1lvbB1 ARG 80 HB2 -0.23 0.06 -0.06 -0.04 1.90 1.63 1lvbB1 ARG 80 HB3 -0.20 -0.02 -0.01 -0.04 1.80 1.53 1lvbB1 ARG 80 HG2 -0.19 -0.06 -0.02 -0.04 1.67 1.36 1lvbB1 ARG 80 HG3 -0.18 0.05 -0.21 -0.04 1.67 1.28 1lvbB1 ARG 80 HD2 -0.13 -0.06 -0.07 -0.04 3.22 2.92 1lvbB1 ARG 80 HD3 -0.15 0.11 -0.04 -0.04 3.22 3.10 1lvbB1 ASP 81 H -0.17 0.18 0.04 -0.55 8.40 7.90 1lvbB1 ASP 81 HA 0.00 0.12 0.52 -0.75 4.63 4.52 1lvbB1 ASP 81 HB2 0.73 0.01 0.00 -0.04 2.71 3.42 1lvbB1 ASP 81 HB3 0.29 0.05 0.10 -0.04 2.70 3.11 1lvbB1 ILE 83 HA -0.08 -0.02 0.34 -0.75 4.18 3.66 1lvbB1 ILE 83 HB -0.05 -0.15 -0.06 -0.04 1.89 1.59 1lvbB1 ILE 83 HG12 0.05 0.06 -0.26 -0.04 1.49 1.30 1lvbB1 ILE 83 HG13 -0.17 -0.03 -0.31 -0.04 1.21 0.66 1lvbB1 ILE 83 HG23 0.18 0.02 -0.47 -0.04 0.93 0.62 1lvbB1 ILE 83 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 1lvbB1 ILE 84 H 0.01 0.45 0.25 -0.55 8.25 8.41 1lvbB1 ILE 84 HA 0.07 0.27 1.06 -0.75 4.18 4.83 1lvbB1 ILE 84 HB -0.12 -0.10 0.12 -0.04 1.89 1.75 1lvbB1 ILE 84 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.33 1lvbB1 ILE 84 HG13 -0.02 -0.01 -0.17 -0.04 1.21 0.98 1lvbB1 ILE 84 HG23 -0.18 0.00 -0.23 -0.04 0.93 0.48 1lvbB1 ILE 84 HD13 -0.57 -0.01 -0.13 -0.04 0.88 0.13 1lvbB1 ILE 85 H 0.17 0.75 0.28 -0.55 8.25 8.91 1lvbB1 ILE 85 HA 0.25 0.25 1.06 -0.75 4.18 4.98 1lvbB1 ILE 85 HB 0.13 -0.02 0.13 -0.04 1.89 2.08 1lvbB1 ILE 85 HG12 0.33 0.01 -0.19 -0.04 1.49 1.61 1lvbB1 ILE 85 HG13 0.22 0.03 -0.23 -0.04 1.21 1.18 1lvbB1 ILE 85 HG23 0.11 0.00 -0.16 -0.04 0.93 0.83 1lvbB1 ILE 85 HD13 0.21 -0.02 -0.17 -0.04 0.88 0.87 1lvbB1 ARG 86 H 0.08 0.58 0.16 -0.55 8.46 8.73 1lvbB1 ARG 86 HA 0.23 0.26 0.53 -0.75 4.34 4.61 1lvbB1 ARG 86 HB2 -0.75 0.00 -0.04 -0.04 1.90 1.07 1lvbB1 ARG 86 HB3 -0.63 0.00 0.08 -0.04 1.80 1.21 1lvbB1 ARG 86 HG2 -0.44 -0.09 0.01 -0.04 1.67 1.11 1lvbB1 ARG 86 HG3 -0.21 0.04 -0.01 -0.04 1.67 1.45 1lvbB1 ARG 86 HD2 -0.25 -0.07 -0.05 -0.04 3.22 2.81 1lvbB1 ARG 86 HD3 -0.23 0.13 -0.02 -0.04 3.22 3.06 1lvbB1 PRO 88 HA 0.01 -0.06 0.21 -0.51 4.44 4.08 1lvbB1 PRO 88 HB2 0.28 -0.03 -0.05 -0.04 2.28 2.43 1lvbB1 PRO 88 HB3 0.14 -0.06 0.07 -0.04 2.02 2.13 1lvbB1 PRO 88 HG2 0.31 -0.04 -0.00 -0.04 2.03 2.26 1lvbB1 PRO 88 HG3 0.09 0.01 0.12 -0.04 2.03 2.20 1lvbB1 PRO 88 HD2 -0.24 0.01 -0.05 -0.04 3.68 3.35 1lvbB1 PRO 88 HD3 -0.07 0.05 -0.40 -0.04 3.65 3.19 1lvbB1 LYS 89 H 0.02 0.11 0.08 -0.55 8.42 8.07 1lvbB1 LYS 89 HA -0.02 0.14 0.37 -0.75 4.32 4.06 1lvbB1 LYS 89 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1lvbB1 LYS 89 HB3 -0.01 0.03 0.07 -0.04 1.79 1.85 1lvbB1 LYS 89 HG2 -0.04 0.06 0.05 -0.04 1.46 1.48 1lvbB1 LYS 89 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.45 1lvbB1 LYS 89 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1lvbB1 LYS 89 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1lvbB1 LYS 89 HE2 -0.04 0.03 0.01 -0.04 2.99 2.94 1lvbB1 LYS 89 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1lvbB1 ASP 90 H 0.11 -0.01 -0.40 -0.55 8.40 7.55 1lvbB1 ASP 90 HA 0.05 0.19 0.65 -0.75 4.63 4.77 1lvbB1 ASP 90 HB2 0.12 0.02 0.13 -0.04 2.71 2.94 1lvbB1 ASP 90 HB3 0.08 -0.06 0.00 -0.04 2.70 2.68 1lvbB1 PHE 91 H 0.08 0.52 -0.43 -0.55 8.34 7.95 1lvbB1 PHE 91 HA -0.46 0.06 0.60 -0.75 4.62 4.06 1lvbB1 PHE 91 HB2 -0.72 -0.13 0.02 -0.04 3.15 2.28 1lvbB1 PHE 91 HB3 -0.27 0.13 0.11 -0.04 3.06 2.99 1lvbB1 PHE 91 HD2 -0.91 -0.06 -0.14 -0.04 7.28 6.13 1lvbB1 PHE 91 HE2 0.07 -0.03 -0.15 -0.04 7.38 7.22 1lvbB1 PHE 91 HZ 0.29 -0.07 -0.15 -0.04 7.32 7.35 1lvbB1 PRO 92 HA -0.28 0.05 0.39 -0.51 4.44 4.08 1lvbB1 PRO 92 HB2 -0.46 -0.01 0.04 -0.04 2.28 1.81 1lvbB1 PRO 92 HB3 -0.31 -0.00 0.05 -0.04 2.02 1.71 1lvbB1 PRO 92 HG2 -0.15 0.00 0.03 -0.04 2.03 1.86 1lvbB1 PRO 92 HG3 -0.14 0.02 0.04 -0.04 2.03 1.91 1lvbB1 PRO 92 HD2 -0.67 0.05 0.11 -0.04 3.68 3.13 1lvbB1 PRO 92 HD3 -0.08 0.21 0.28 -0.04 3.65 4.02 1lvbB1 PRO 93 HA -0.12 0.20 0.38 -0.51 4.44 4.38 1lvbB1 PRO 93 HB2 -0.13 -0.04 -0.07 -0.04 2.28 2.01 1lvbB1 PRO 93 HB3 -0.10 -0.05 -0.07 -0.04 2.02 1.76 1lvbB1 PRO 93 HG2 -0.12 -0.07 0.05 -0.04 2.03 1.85 1lvbB1 PRO 93 HG3 -0.12 0.11 0.07 -0.04 2.03 2.06 1lvbB1 PRO 93 HD2 -0.20 0.00 0.16 -0.04 3.68 3.60 1lvbB1 PRO 93 HD3 -0.19 0.14 0.23 -0.04 3.65 3.79 1lvbB1 PHE 94 H 0.16 0.68 0.28 -0.55 8.34 8.92 1lvbB1 PHE 94 HA 0.10 0.13 0.71 -0.75 4.62 4.80 1lvbB1 PHE 94 HB2 0.04 -0.04 -0.02 -0.04 3.15 3.09 1lvbB1 PHE 94 HB3 0.02 0.05 -0.01 -0.04 3.06 3.08 1lvbB1 PHE 94 HD2 0.08 0.06 0.02 -0.04 7.28 7.40 1lvbB1 PHE 94 HE2 0.07 -0.00 -0.05 -0.04 7.38 7.36 1lvbB1 PHE 94 HZ -0.04 -0.08 -0.12 -0.04 7.32 7.05 1lvbB1 PRO 95 HA -0.08 0.12 0.47 -0.51 4.44 4.44 1lvbB1 PRO 95 HB2 -0.01 -0.07 0.09 -0.04 2.28 2.24 1lvbB1 PRO 95 HB3 -0.03 -0.01 0.16 -0.04 2.02 2.10 1lvbB1 PRO 95 HG2 0.07 0.05 0.06 -0.04 2.03 2.18 1lvbB1 PRO 95 HG3 0.03 0.06 0.04 -0.04 2.03 2.13 1lvbB1 PRO 95 HD2 0.23 0.14 0.16 -0.04 3.68 4.17 1lvbB1 PRO 95 HD3 0.23 0.19 0.19 -0.04 3.65 4.22 1lvbB1 GLN 96 H -0.16 0.12 0.09 -0.55 8.47 7.97 1lvbB1 GLN 96 HA -1.21 0.18 0.68 -0.75 4.36 3.26 1lvbB1 GLN 96 HB2 -0.22 -0.04 0.06 -0.04 2.15 1.91 1lvbB1 GLN 96 HB3 -0.32 0.04 0.16 -0.04 2.02 1.86 1lvbB1 GLN 96 HG2 -1.33 0.05 -0.08 -0.04 2.40 0.99 1lvbB1 GLN 96 HG3 -0.40 0.04 -0.45 -0.04 2.39 1.54 1lvbB1 GLN 96 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.87 1lvbB1 GLN 96 HE22 -0.15 0.03 0.00 -0.04 7.69 7.54 1lvbB1 LYS 97 H -0.07 0.09 0.03 -0.55 8.42 7.91 1lvbB1 LYS 97 HA 0.01 0.18 0.71 -0.75 4.32 4.46 1lvbB1 LYS 97 HB2 -0.01 0.04 0.05 -0.04 1.87 1.90 1lvbB1 LYS 97 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 1lvbB1 LYS 97 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.43 1lvbB1 LYS 97 HG3 -0.04 -0.19 0.02 -0.04 1.46 1.21 1lvbB1 LYS 97 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1lvbB1 LYS 97 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1lvbB1 LYS 97 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1lvbB1 LYS 97 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1lvbB1 LEU 98 H 0.11 -0.02 -0.05 -0.55 8.37 7.87 1lvbB1 LEU 98 HA -0.09 0.02 0.34 -0.75 4.35 3.86 1lvbB1 LEU 98 HB2 0.46 -0.02 0.03 -0.04 1.64 2.07 1lvbB1 LEU 98 HB3 -0.13 0.02 -0.17 -0.04 1.64 1.32 1lvbB1 LEU 98 HG -0.19 -0.02 0.02 -0.04 1.64 1.42 1lvbB1 LEU 98 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1lvbB1 LEU 98 HD23 0.23 0.01 0.02 -0.04 0.89 1.11 1lvbB1 LYS 99 H -0.40 0.17 0.20 -0.55 8.42 7.83 1lvbB1 LYS 99 HA -0.25 0.21 0.94 -0.75 4.32 4.47 1lvbB1 LYS 99 HB2 -1.34 -0.04 0.08 -0.04 1.87 0.54 1lvbB1 LYS 99 HB3 -2.04 -0.01 -0.01 -0.04 1.79 -0.31 1lvbB1 LYS 99 HG2 -0.35 0.09 -0.12 -0.04 1.46 1.04 1lvbB1 LYS 99 HG3 -0.61 -0.05 -0.03 -0.04 1.46 0.73 1lvbB1 LYS 99 HD2 -0.23 -0.08 0.02 -0.04 1.69 1.36 1lvbB1 LYS 99 HD3 -0.12 0.31 -0.15 -0.04 1.68 1.68 1lvbB1 LYS 99 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1lvbB1 LYS 99 HE3 -0.06 0.12 -0.02 -0.04 2.99 2.99 1lvbB1 PHE 100 H 0.13 0.23 0.15 -0.55 8.34 8.29 1lvbB1 PHE 100 HA 0.02 0.31 1.08 -0.75 4.62 5.27 1lvbB1 PHE 100 HB2 0.20 -0.08 -0.00 -0.04 3.15 3.23 1lvbB1 PHE 100 HB3 0.07 0.06 0.01 -0.04 3.06 3.16 1lvbB1 PHE 100 HD2 -0.09 0.01 -0.15 -0.04 7.28 7.01 1lvbB1 PHE 100 HE2 -0.08 0.03 -0.15 -0.04 7.38 7.14 1lvbB1 PHE 100 HZ 0.09 0.08 -0.13 -0.04 7.32 7.31 1lvbB1 ARG 101 H 0.17 0.67 0.28 -0.55 8.46 9.04 1lvbB1 ARG 101 HA 0.16 0.01 0.46 -0.75 4.34 4.21 1lvbB1 ARG 101 HB2 0.10 -0.07 0.11 -0.04 1.90 2.00 1lvbB1 ARG 101 HB3 0.37 0.07 -0.22 -0.04 1.80 1.98 1lvbB1 ARG 101 HG2 0.19 -0.10 -0.28 -0.04 1.67 1.44 1lvbB1 ARG 101 HG3 0.01 0.25 -0.43 -0.04 1.67 1.45 1lvbB1 ARG 101 HD2 -0.11 0.04 -0.08 -0.04 3.22 3.02 1lvbB1 ARG 101 HD3 -0.30 -0.01 -0.11 -0.04 3.22 2.75 1lvbB1 GLU 102 H 0.03 0.01 0.08 -0.55 8.60 8.17 1lvbB1 GLU 102 HA -0.07 0.29 0.55 -0.75 4.29 4.30 1lvbB1 GLU 102 HB2 0.01 -0.10 0.03 -0.04 2.09 1.99 1lvbB1 GLU 102 HB3 -0.01 0.11 0.09 -0.04 1.99 2.15 1lvbB1 GLU 102 HG2 -0.00 0.27 -0.26 -0.04 2.34 2.30 1lvbB1 GLU 102 HG3 0.03 -0.16 -0.07 -0.04 2.34 2.10 1lvbB1 PRO 103 HA -0.28 -0.01 0.42 -0.51 4.44 4.05 1lvbB1 PRO 103 HB2 -2.20 -0.03 -0.12 -0.04 2.28 -0.10 1lvbB1 PRO 103 HB3 -0.82 -0.03 -0.00 -0.04 2.02 1.12 1lvbB1 PRO 103 HG2 -1.09 -0.01 0.07 -0.04 2.03 0.95 1lvbB1 PRO 103 HG3 -0.33 0.26 0.18 -0.04 2.03 2.10 1lvbB1 PRO 103 HD2 -0.32 0.06 0.22 -0.04 3.68 3.61 1lvbB1 PRO 103 HD3 -0.21 0.22 0.40 -0.04 3.65 4.02 1lvbB1 GLN 104 H -0.12 0.13 0.15 -0.55 8.47 8.09 1lvbB1 GLN 104 HA 0.15 0.16 0.81 -0.75 4.36 4.72 1lvbB1 GLN 104 HB2 0.00 -0.06 0.04 -0.04 2.15 2.09 1lvbB1 GLN 104 HB3 0.06 0.04 0.03 -0.04 2.02 2.11 1lvbB1 GLN 104 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 1lvbB1 GLN 104 HG3 -0.02 0.16 -0.36 -0.04 2.39 2.13 1lvbB1 GLN 104 HE21 -0.10 -0.04 -0.05 -0.04 6.97 6.74 1lvbB1 GLN 104 HE22 -0.06 0.14 -0.08 -0.04 7.69 7.65 1lvbB1 ARG 105 H 0.25 0.12 0.12 -0.55 8.46 8.39 1lvbB1 ARG 105 HA 0.37 0.07 0.46 -0.75 4.34 4.49 1lvbB1 ARG 105 HB2 0.14 -0.01 0.13 -0.04 1.90 2.11 1lvbB1 ARG 105 HB3 0.13 0.01 0.06 -0.04 1.80 1.96 1lvbB1 ARG 105 HG2 0.06 0.03 0.10 -0.04 1.67 1.81 1lvbB1 ARG 105 HG3 0.21 0.01 0.07 -0.04 1.67 1.92 1lvbB1 ARG 105 HD2 0.08 -0.01 0.04 -0.04 3.22 3.30 1lvbB1 ARG 105 HD3 0.07 -0.01 0.04 -0.04 3.22 3.28 1lvbB1 GLU 106 H 0.08 0.20 0.27 -0.55 8.60 8.60 1lvbB1 GLU 106 HA 0.02 0.00 0.37 -0.75 4.29 3.93 1lvbB1 GLU 106 HB2 0.06 0.32 0.07 -0.04 2.09 2.50 1lvbB1 GLU 106 HB3 0.05 -0.04 0.23 -0.04 1.99 2.18 1lvbB1 GLU 106 HG2 0.09 -0.01 0.04 -0.04 2.34 2.42 1lvbB1 GLU 106 HG3 0.09 -0.07 -0.17 -0.04 2.34 2.14 1lvbB1 GLU 107 H 0.11 0.14 -0.09 -0.55 8.60 8.22 1lvbB1 GLU 107 HA 0.02 0.04 0.54 -0.75 4.29 4.13 1lvbB1 GLU 107 HB2 0.02 0.34 0.14 -0.04 2.09 2.55 1lvbB1 GLU 107 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 1lvbB1 GLU 107 HG2 -0.07 -0.00 -0.19 -0.04 2.34 2.04 1lvbB1 GLU 107 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1lvbB1 ARG 108 H 0.00 0.10 0.23 -0.55 8.46 8.25 1lvbB1 ARG 108 HA 0.03 0.25 0.92 -0.75 4.34 4.77 1lvbB1 ARG 108 HB2 0.02 0.05 0.05 -0.04 1.90 1.98 1lvbB1 ARG 108 HB3 0.01 -0.10 0.19 -0.04 1.80 1.85 1lvbB1 ARG 108 HG2 0.02 0.03 -0.11 -0.04 1.67 1.56 1lvbB1 ARG 108 HG3 0.03 0.01 0.02 -0.04 1.67 1.69 1lvbB1 ARG 108 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1lvbB1 ARG 108 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1lvbB1 ILE 109 H 0.02 0.69 0.33 -0.55 8.25 8.74 1lvbB1 ILE 109 HA -0.05 0.25 1.17 -0.75 4.18 4.80 1lvbB1 ILE 109 HB -0.19 0.02 -0.08 -0.04 1.89 1.59 1lvbB1 ILE 109 HG12 0.03 0.14 -0.13 -0.04 1.49 1.49 1lvbB1 ILE 109 HG13 -0.08 -0.02 -0.41 -0.04 1.21 0.66 1lvbB1 ILE 109 HG23 -0.10 -0.02 -0.45 -0.04 0.93 0.33 1lvbB1 ILE 109 HD13 -0.08 -0.02 -0.27 -0.04 0.88 0.48 1lvbB1 CYS 110 H -0.13 0.53 0.31 -0.55 8.50 8.67 1lvbB1 CYS 110 HA -0.10 0.21 0.55 -0.75 4.58 4.48 1lvbB1 CYS 110 HB2 -0.21 0.15 -0.10 -0.04 2.97 2.77 1lvbB1 CYS 110 HB3 -0.11 -0.02 -0.23 -0.04 2.97 2.56 1lvbB1 LEU 111 H -0.15 0.20 0.09 -0.55 8.37 7.96 1lvbB1 LEU 111 HA -0.19 0.30 0.97 -0.75 4.35 4.68 1lvbB1 LEU 111 HB2 -0.18 -0.05 -0.07 -0.04 1.64 1.30 1lvbB1 LEU 111 HB3 -0.12 -0.07 0.12 -0.04 1.64 1.53 1lvbB1 LEU 111 HG -0.13 0.05 -0.42 -0.04 1.64 1.09 1lvbB1 LEU 111 HD13 -0.13 0.06 -0.20 -0.04 0.93 0.61 1lvbB1 LEU 111 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 1lvbB1 VAL 112 H -0.15 0.65 0.25 -0.55 8.24 8.44 1lvbB1 VAL 112 HA -0.17 0.10 0.92 -0.75 4.13 4.22 1lvbB1 VAL 112 HB -0.08 0.04 0.12 -0.04 2.12 2.16 1lvbB1 VAL 112 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.82 1lvbB1 VAL 112 HG23 -0.17 -0.01 -0.09 -0.04 0.95 0.64 1lvbB1 THR 113 H -0.13 0.20 0.25 -0.55 8.28 8.06 1lvbB1 THR 113 HA -0.20 0.23 0.98 -0.75 4.39 4.65 1lvbB1 THR 113 HB -0.14 -0.02 -0.02 -0.04 4.32 4.11 1lvbB1 THR 113 HG23 -0.21 -0.01 -0.19 -0.04 1.22 0.77 1lvbB1 THR 114 H -0.36 0.31 0.23 -0.55 8.28 7.91 1lvbB1 THR 114 HA -0.20 0.23 0.96 -0.75 4.39 4.62 1lvbB1 THR 114 HB -0.09 -0.04 0.03 -0.04 4.32 4.18 1lvbB1 THR 114 HG23 -0.49 0.02 -0.09 -0.04 1.22 0.62 1lvbB1 ASN 115 H -0.30 0.94 0.34 -0.55 8.53 8.96 1lvbB1 ASN 115 HA -0.02 0.10 0.90 -0.75 4.76 4.98 1lvbB1 ASN 115 HB2 -0.08 -0.05 -0.20 -0.04 2.88 2.51 1lvbB1 ASN 115 HB3 -0.10 0.04 -0.00 -0.04 2.79 2.69 1lvbB1 ASN 115 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.92 1lvbB1 ASN 115 HD22 0.06 0.03 -0.02 -0.04 7.74 7.77 1lvbB1 PHE 116 H 0.15 0.15 0.12 -0.55 8.34 8.21 1lvbB1 PHE 116 HA 0.03 0.27 1.13 -0.75 4.62 5.30 1lvbB1 PHE 116 HB2 -0.00 -0.06 0.08 -0.04 3.15 3.12 1lvbB1 PHE 116 HB3 0.03 0.07 -0.03 -0.04 3.06 3.09 1lvbB1 PHE 116 HD2 0.10 -0.00 -0.11 -0.04 7.28 7.23 1lvbB1 PHE 116 HE2 0.17 -0.00 -0.24 -0.04 7.38 7.27 1lvbB1 PHE 116 HZ 0.13 0.10 -0.04 -0.04 7.32 7.47 1lvbB1 GLN 117 H 0.11 0.67 0.26 -0.55 8.47 8.97 1lvbB1 GLN 117 HA 0.06 0.16 0.83 -0.75 4.36 4.66 1lvbB1 GLN 117 HB2 0.04 0.03 0.03 -0.04 2.15 2.22 1lvbB1 GLN 117 HB3 0.03 -0.19 0.12 -0.04 2.02 1.94 1lvbB1 GLN 117 HG2 0.02 0.07 -0.35 -0.04 2.40 2.10 1lvbB1 GLN 117 HG3 0.02 -0.04 -0.10 -0.04 2.39 2.22 1lvbB1 GLN 117 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1lvbB1 GLN 117 HE22 0.02 0.00 -0.24 -0.04 7.69 7.43 1lvbB1 THR 118 H 0.04 0.09 0.13 -0.55 8.28 7.99 1lvbB1 THR 118 HA 0.05 0.14 0.39 -0.75 4.39 4.21 1lvbB1 THR 118 HB 0.03 -0.07 0.11 -0.04 4.32 4.35 1lvbB1 THR 118 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1lvbB1 LYS 119 H 0.03 0.01 -0.06 -0.55 8.42 7.84 1lvbB1 LYS 119 HA 0.04 0.30 0.95 -0.75 4.32 4.85 1lvbB1 LYS 119 HB2 0.02 -0.04 0.02 -0.04 1.87 1.82 1lvbB1 LYS 119 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 1lvbB1 LYS 119 HG2 0.02 0.09 -0.07 -0.04 1.46 1.46 1lvbB1 LYS 119 HG3 0.02 -0.08 -0.16 -0.04 1.46 1.21 1lvbB1 LYS 119 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1lvbB1 LYS 119 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1lvbB1 LYS 119 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lvbB1 LYS 119 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1lvbB1 SER 120 H 0.05 0.20 -0.39 -0.55 8.46 7.77 1lvbB1 SER 120 HA 0.04 0.21 0.38 -0.75 4.49 4.36 1lvbB1 SER 120 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 1lvbB1 SER 120 HB3 0.02 0.10 -0.17 -0.04 3.93 3.83 1lvbB1 SER 122 HA -0.06 -0.07 0.26 -0.75 4.49 3.86 1lvbB1 SER 122 HB2 -0.05 0.02 0.06 -0.04 3.95 3.94 1lvbB1 SER 122 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.86 1lvbB1 SER 123 H -0.06 0.25 0.08 -0.55 8.46 8.18 1lvbB1 SER 123 HA -0.12 0.28 0.68 -0.75 4.49 4.58 1lvbB1 SER 123 HB2 -0.04 -0.11 0.07 -0.04 3.95 3.83 1lvbB1 SER 123 HB3 -0.06 0.08 0.19 -0.04 3.93 4.10 1lvbB1 VAL 125 HA -0.23 0.02 0.36 -0.75 4.13 3.53 1lvbB1 VAL 125 HB -0.39 -0.10 0.05 -0.04 2.12 1.64 1lvbB1 VAL 125 HG13 -0.11 -0.00 0.05 -0.04 0.97 0.87 1lvbB1 VAL 125 HG23 -0.80 0.04 -0.17 -0.04 0.95 -0.03 1lvbB1 SER 126 H -0.17 0.45 0.25 -0.55 8.46 8.45 1lvbB1 SER 126 HA -0.07 0.09 0.55 -0.75 4.49 4.30 1lvbB1 SER 126 HB2 -0.04 -0.11 0.24 -0.04 3.95 3.99 1lvbB1 SER 126 HB3 -0.08 0.06 0.18 -0.04 3.93 4.05 1lvbB1 ASP 127 H -0.03 0.04 0.21 -0.55 8.40 8.08 1lvbB1 ASP 127 HA -0.02 0.06 0.54 -0.75 4.63 4.46 1lvbB1 ASP 127 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1lvbB1 ASP 127 HB3 0.01 0.05 0.10 -0.04 2.70 2.83 1lvbB1 THR 128 H 0.00 0.02 0.17 -0.55 8.28 7.91 1lvbB1 THR 128 HA -0.02 0.26 0.47 -0.75 4.39 4.35 1lvbB1 THR 128 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 1lvbB1 THR 128 HG23 0.01 0.00 0.02 -0.04 1.22 1.20 1lvbB1 SER 129 H 0.04 0.31 0.33 -0.55 8.46 8.60 1lvbB1 SER 129 HA 0.13 0.01 0.51 -0.75 4.49 4.39 1lvbB1 SER 129 HB2 0.17 0.21 -0.09 -0.04 3.95 4.19 1lvbB1 SER 129 HB3 0.13 -0.01 -0.18 -0.04 3.93 3.83 1lvbB1 CYS 130 H 0.23 0.09 0.16 -0.55 8.50 8.43 1lvbB1 CYS 130 HA 0.07 0.33 1.14 -0.75 4.58 5.36 1lvbB1 CYS 130 HB2 -0.05 0.02 0.05 -0.04 2.97 2.95 1lvbB1 CYS 130 HB3 -0.01 0.07 0.13 -0.04 2.97 3.12 1lvbB1 THR 131 H -0.18 0.25 0.26 -0.55 8.28 8.06 1lvbB1 THR 131 HA 0.14 0.21 0.76 -0.75 4.39 4.75 1lvbB1 THR 131 HB 0.30 0.03 -0.32 -0.04 4.32 4.29 1lvbB1 THR 131 HG23 0.32 0.02 -0.14 -0.04 1.22 1.37 1lvbB1 PHE 132 H 0.18 0.44 0.26 -0.55 8.34 8.67 1lvbB1 PHE 132 HA -0.14 0.17 0.92 -0.75 4.62 4.81 1lvbB1 PHE 132 HB2 0.02 -0.06 0.03 -0.04 3.15 3.09 1lvbB1 PHE 132 HB3 -0.09 0.10 0.06 -0.04 3.06 3.09 1lvbB1 PHE 132 HD2 0.25 0.01 -0.05 -0.04 7.28 7.45 1lvbB1 PHE 132 HE2 0.19 -0.01 -0.06 -0.04 7.38 7.46 1lvbB1 PHE 132 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.32 1lvbB1 PRO 133 HA -1.54 0.09 0.61 -0.51 4.44 3.09 1lvbB1 PRO 133 HB2 -0.62 0.09 -0.10 -0.04 2.28 1.62 1lvbB1 PRO 133 HB3 -2.02 0.07 0.06 -0.04 2.02 0.08 1lvbB1 PRO 133 HG2 -0.38 0.02 0.06 -0.04 2.03 1.69 1lvbB1 PRO 133 HG3 -0.50 0.04 0.04 -0.04 2.03 1.57 1lvbB1 PRO 133 HD2 -0.31 0.05 0.25 -0.04 3.68 3.63 1lvbB1 PRO 133 HD3 -1.57 0.12 0.12 -0.04 3.65 2.28 1lvbB1 SER 134 H -0.17 0.74 0.40 -0.55 8.46 8.88 1lvbB1 SER 134 HA 0.03 0.11 0.79 -0.75 4.49 4.66 1lvbB1 SER 134 HB2 0.29 -0.02 -0.05 -0.04 3.95 4.13 1lvbB1 SER 134 HB3 0.28 0.04 0.03 -0.04 3.93 4.24 1lvbB1 SER 135 H 0.02 0.13 0.10 -0.55 8.46 8.17 1lvbB1 SER 135 HA -0.01 0.04 0.35 -0.75 4.49 4.11 1lvbB1 SER 135 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 1lvbB1 SER 135 HB3 0.07 0.18 -0.17 -0.04 3.93 3.98 1lvbB1 ASP 136 H 0.04 0.12 0.23 -0.55 8.40 8.25 1lvbB1 ASP 136 HA 0.01 0.09 0.43 -0.75 4.63 4.40 1lvbB1 ASP 136 HB2 0.03 -0.04 0.12 -0.04 2.71 2.79 1lvbB1 ASP 136 HB3 0.04 -0.15 0.12 -0.04 2.70 2.67 1lvbB1 GLY 137 H 0.03 0.53 0.07 -0.55 8.43 8.51 1lvbB1 GLY 137 HA2 -0.16 -0.04 0.23 -0.51 4.01 3.53 1lvbB1 GLY 137 HA3 0.09 0.20 0.81 -0.51 4.01 4.60 1lvbB1 ILE 138 H 0.07 -0.05 0.06 -0.55 8.25 7.77 1lvbB1 ILE 138 HA -0.01 0.14 0.46 -0.75 4.18 4.01 1lvbB1 ILE 138 HB -0.05 -0.13 0.25 -0.04 1.89 1.92 1lvbB1 ILE 138 HG12 0.01 -0.08 0.04 -0.04 1.49 1.41 1lvbB1 ILE 138 HG13 -0.03 -0.09 0.14 -0.04 1.21 1.18 1lvbB1 ILE 138 HG23 -0.38 0.03 -0.01 -0.04 0.93 0.53 1lvbB1 ILE 138 HD13 -0.06 0.05 -0.08 -0.04 0.88 0.74 1lvbB1 PHE 139 H 0.20 0.04 0.13 -0.55 8.34 8.17 1lvbB1 PHE 139 HA 0.08 0.32 0.85 -0.75 4.62 5.12 1lvbB1 PHE 139 HB2 0.08 -0.03 0.07 -0.04 3.15 3.23 1lvbB1 PHE 139 HB3 0.13 0.02 -0.09 -0.04 3.06 3.08 1lvbB1 PHE 139 HD2 0.09 0.08 -0.21 -0.04 7.28 7.20 1lvbB1 PHE 139 HE2 0.13 0.08 -0.13 -0.04 7.38 7.42 1lvbB1 PHE 139 HZ 0.20 -0.00 -0.13 -0.04 7.32 7.35 1lvbB1 TRP 140 H -0.01 0.63 0.31 -0.55 7.97 8.36 1lvbB1 TRP 140 HA -0.11 0.05 0.92 -0.75 4.62 4.73 1lvbB1 TRP 140 HB2 -1.75 0.03 -0.04 -0.04 3.23 1.43 1lvbB1 TRP 140 HB3 -0.46 0.03 -0.20 -0.04 3.23 2.56 1lvbB1 TRP 140 HD1 -0.15 0.02 -0.66 -0.04 7.22 6.39 1lvbB1 TRP 140 HE1 -0.00 0.16 0.01 -0.04 10.20 10.33 1lvbB1 TRP 140 HE3 0.03 -0.02 -0.42 -0.04 7.59 7.14 1lvbB1 TRP 140 HZ2 0.04 0.07 -0.12 -0.04 7.44 7.39 1lvbB1 TRP 140 HZ3 0.01 0.01 -0.24 -0.04 7.13 6.87 1lvbB1 TRP 140 HH2 0.04 -0.12 -0.54 -0.04 7.19 6.53 1lvbB1 LYS 141 H -0.08 0.78 0.31 -0.55 8.42 8.88 1lvbB1 LYS 141 HA -0.78 0.30 0.84 -0.75 4.32 3.93 1lvbB1 LYS 141 HB2 -0.20 -0.09 0.14 -0.04 1.87 1.69 1lvbB1 LYS 141 HB3 -0.94 0.01 0.08 -0.04 1.79 0.89 1lvbB1 LYS 141 HG2 -0.70 -0.01 -0.05 -0.04 1.46 0.66 1lvbB1 LYS 141 HG3 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1lvbB1 LYS 141 HD2 0.13 -0.04 -0.04 -0.04 1.69 1.69 1lvbB1 LYS 141 HD3 0.08 0.03 -0.05 -0.04 1.68 1.69 1lvbB1 LYS 141 HE2 0.22 -0.01 -0.03 -0.04 2.99 3.13 1lvbB1 LYS 141 HE3 0.16 0.01 -0.03 -0.04 2.99 3.09 1lvbB1 HIS 142 H -0.94 0.72 0.42 -0.55 8.41 8.07 1lvbB1 HIS 142 HA -0.28 0.28 0.67 -0.75 4.63 4.55 1lvbB1 HIS 142 HB2 0.08 0.02 0.01 -0.04 3.26 3.33 1lvbB1 HIS 142 HB3 0.20 0.04 -0.32 -0.04 3.20 3.07 1lvbB1 HIS 142 HD2 0.31 0.00 -0.31 -0.04 6.97 6.92 1lvbB1 HIS 142 HE1 -0.11 0.17 -0.20 -0.04 7.75 7.56 1lvbB1 TRP 143 H 0.38 0.21 0.08 -0.55 7.97 8.10 1lvbB1 TRP 143 HA -0.08 0.23 0.95 -0.75 4.62 4.96 1lvbB1 TRP 143 HB2 0.06 -0.03 0.09 -0.04 3.23 3.30 1lvbB1 TRP 143 HB3 0.02 0.03 0.18 -0.04 3.23 3.42 1lvbB1 TRP 143 HD1 -0.02 0.15 0.07 -0.04 7.22 7.38 1lvbB1 TRP 143 HE1 -0.03 0.03 0.10 -0.04 10.20 10.26 1lvbB1 TRP 143 HE3 0.12 0.04 -0.07 -0.04 7.59 7.64 1lvbB1 TRP 143 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.33 1lvbB1 TRP 143 HZ3 0.41 -0.01 -0.25 -0.04 7.13 7.23 1lvbB1 TRP 143 HH2 0.21 -0.01 -0.10 -0.04 7.19 7.25 1lvbB1 ILE 144 H 0.59 0.06 -0.17 -0.55 8.25 8.18 1lvbB1 ILE 144 HA 0.14 0.11 0.57 -0.75 4.18 4.24 1lvbB1 ILE 144 HB 0.15 -0.04 -0.07 -0.04 1.89 1.88 1lvbB1 ILE 144 HG12 0.07 0.27 -0.13 -0.04 1.49 1.66 1lvbB1 ILE 144 HG13 0.20 -0.19 -0.12 -0.04 1.21 1.05 1lvbB1 ILE 144 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.84 1lvbB1 ILE 144 HD13 -0.10 -0.02 -0.26 -0.04 0.88 0.46 1lvbB1 GLN 145 H 0.06 0.10 0.13 -0.55 8.47 8.21 1lvbB1 GLN 145 HA 0.04 0.05 0.35 -0.75 4.36 4.05 1lvbB1 GLN 145 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 1lvbB1 GLN 145 HB3 0.02 0.00 -0.08 -0.04 2.02 1.93 1lvbB1 GLN 145 HG2 0.05 0.05 0.02 -0.04 2.40 2.47 1lvbB1 GLN 145 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 1lvbB1 GLN 145 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 1lvbB1 GLN 145 HE22 0.04 0.02 0.04 -0.04 7.69 7.76 1lvbB1 THR 146 H -0.00 0.22 0.12 -0.55 8.28 8.07 1lvbB1 THR 146 HA -0.07 0.14 0.80 -0.75 4.39 4.51 1lvbB1 THR 146 HB -0.31 0.01 -0.13 -0.04 4.32 3.85 1lvbB1 THR 146 HG23 -0.35 0.07 -0.32 -0.04 1.22 0.58 1lvbB1 LYS 147 H 0.01 0.16 0.05 -0.55 8.42 8.08 1lvbB1 LYS 147 HA 0.04 0.13 0.66 -0.75 4.32 4.40 1lvbB1 LYS 147 HB2 0.05 0.04 -0.05 -0.04 1.87 1.88 1lvbB1 LYS 147 HB3 0.04 0.03 0.06 -0.04 1.79 1.89 1lvbB1 LYS 147 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 1lvbB1 LYS 147 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.30 1lvbB1 LYS 147 HD2 0.02 0.03 -0.06 -0.04 1.69 1.65 1lvbB1 LYS 147 HD3 0.02 0.01 -0.04 -0.04 1.68 1.64 1lvbB1 LYS 147 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1lvbB1 LYS 147 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1lvbB1 ASP 148 H 0.06 0.12 0.15 -0.55 8.40 8.19 1lvbB1 ASP 148 HA 0.11 0.02 0.44 -0.75 4.63 4.45 1lvbB1 ASP 148 HB2 0.06 -0.00 0.17 -0.04 2.71 2.89 1lvbB1 ASP 148 HB3 0.06 0.06 0.06 -0.04 2.70 2.85 1lvbB1 GLY 149 H 0.16 0.09 0.25 -0.55 8.43 8.38 1lvbB1 GLY 149 HA2 0.16 0.13 0.44 -0.51 4.01 4.23 1lvbB1 GLY 149 HA3 0.17 0.20 0.85 -0.51 4.01 4.72 1lvbB1 GLN 150 H 0.20 0.46 -0.05 -0.55 8.47 8.53 1lvbB1 GLN 150 HA 0.40 0.22 0.65 -0.75 4.36 4.88 1lvbB1 GLN 150 HB2 0.09 0.04 0.05 -0.04 2.15 2.29 1lvbB1 GLN 150 HB3 0.02 -0.03 0.12 -0.04 2.02 2.10 1lvbB1 GLN 150 HG2 0.05 0.08 -0.07 -0.04 2.40 2.42 1lvbB1 GLN 150 HG3 0.11 0.04 -0.15 -0.04 2.39 2.35 1lvbB1 GLN 150 HE21 -0.06 0.00 -0.06 -0.04 6.97 6.81 1lvbB1 GLN 150 HE22 -0.09 0.06 -0.06 -0.04 7.69 7.56 1lvbB1 ALA 151 H 0.29 -0.04 -0.26 -0.55 8.40 7.85 1lvbB1 ALA 151 HA 0.35 -0.01 0.24 -0.75 4.34 4.18 1lvbB1 ALA 151 HB3 0.27 0.03 0.10 -0.04 1.41 1.76 1lvbB1 GLY 152 H 0.21 0.61 0.27 -0.55 8.43 8.98 1lvbB1 GLY 152 HA2 0.13 -0.04 0.39 -0.51 4.01 3.98 1lvbB1 GLY 152 HA3 0.17 0.36 0.82 -0.51 4.01 4.85 1lvbB1 SER 153 H 0.19 0.36 -0.18 -0.55 8.46 8.29 1lvbB1 SER 153 HA 0.03 0.13 0.53 -0.75 4.49 4.43 1lvbB1 SER 153 HB2 0.01 -0.14 0.11 -0.04 3.95 3.89 1lvbB1 SER 153 HB3 -0.09 0.19 0.08 -0.04 3.93 4.07 1lvbB1 PRO 154 HA -0.04 0.18 0.64 -0.51 4.44 4.70 1lvbB1 PRO 154 HB2 -0.07 -0.10 -0.01 -0.04 2.28 2.06 1lvbB1 PRO 154 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 1lvbB1 PRO 154 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.01 1lvbB1 PRO 154 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 1lvbB1 PRO 154 HD2 -0.06 0.48 0.35 -0.04 3.68 4.41 1lvbB1 PRO 154 HD3 0.00 0.14 0.32 -0.04 3.65 4.07 1lvbB1 LEU 155 H -0.21 0.59 0.27 -0.55 8.37 8.48 1lvbB1 LEU 155 HA -0.27 0.23 0.89 -0.75 4.35 4.45 1lvbB1 LEU 155 HB2 -0.78 -0.03 -0.12 -0.04 1.64 0.68 1lvbB1 LEU 155 HB3 -0.68 -0.04 -0.16 -0.04 1.64 0.73 1lvbB1 LEU 155 HG -0.29 0.12 -0.28 -0.04 1.64 1.14 1lvbB1 LEU 155 HD13 -0.25 -0.01 -0.32 -0.04 0.93 0.31 1lvbB1 LEU 155 HD23 -0.57 -0.01 -0.28 -0.04 0.89 -0.01 1lvbB1 VAL 156 H -0.17 0.74 0.30 -0.55 8.24 8.56 1lvbB1 VAL 156 HA -0.10 0.21 1.12 -0.75 4.13 4.61 1lvbB1 VAL 156 HB 0.03 -0.05 -0.08 -0.04 2.12 1.98 1lvbB1 VAL 156 HG13 0.12 0.07 -0.34 -0.04 0.97 0.79 1lvbB1 VAL 156 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.63 1lvbB1 SER 157 H -0.02 0.76 0.23 -0.55 8.46 8.89 1lvbB1 SER 157 HA -0.04 0.19 0.65 -0.75 4.49 4.53 1lvbB1 SER 157 HB2 -0.06 0.10 0.07 -0.04 3.95 4.01 1lvbB1 SER 157 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 1lvbB1 THR 158 H 0.00 0.66 0.37 -0.55 8.28 8.76 1lvbB1 THR 158 HA 0.11 0.12 0.42 -0.75 4.39 4.28 1lvbB1 THR 158 HB 0.02 0.10 0.09 -0.04 4.32 4.49 1lvbB1 THR 158 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1lvbB1 ARG 159 H -0.01 0.01 -0.13 -0.55 8.46 7.78 1lvbB1 ARG 159 HA -0.01 0.14 0.47 -0.75 4.34 4.18 1lvbB1 ARG 159 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.94 1lvbB1 ARG 159 HB3 -0.06 -0.08 0.10 -0.04 1.80 1.72 1lvbB1 ARG 159 HG2 -0.07 0.03 -0.24 -0.04 1.67 1.34 1lvbB1 ARG 159 HG3 -0.03 0.02 0.01 -0.04 1.67 1.62 1lvbB1 ARG 159 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1lvbB1 ARG 159 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1lvbB1 ASP 160 H -0.05 -0.02 -0.08 -0.55 8.40 7.71 1lvbB1 ASP 160 HA -0.02 0.31 0.95 -0.75 4.63 5.11 1lvbB1 ASP 160 HB2 -0.18 0.06 0.10 -0.04 2.71 2.65 1lvbB1 ASP 160 HB3 -0.19 0.02 -0.09 -0.04 2.70 2.40 1lvbB1 GLY 161 H 0.04 0.28 -0.14 -0.55 8.43 8.06 1lvbB1 GLY 161 HA2 0.04 0.11 0.27 -0.51 4.01 3.92 1lvbB1 GLY 161 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 1lvbB1 PHE 162 H 0.26 -0.13 -0.33 -0.55 8.34 7.59 1lvbB1 PHE 162 HA -0.12 0.22 0.60 -0.75 4.62 4.57 1lvbB1 PHE 162 HB2 -0.06 -0.16 -0.09 -0.04 3.15 2.80 1lvbB1 PHE 162 HB3 -0.07 0.10 -0.25 -0.04 3.06 2.80 1lvbB1 PHE 162 HD2 -0.02 0.05 -0.43 -0.04 7.28 6.83 1lvbB1 PHE 162 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.31 1lvbB1 PHE 162 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1lvbB1 ILE 163 H -0.27 0.79 0.44 -0.55 8.25 8.66 1lvbB1 ILE 163 HA -0.12 0.11 0.78 -0.75 4.18 4.20 1lvbB1 ILE 163 HB -0.71 0.01 0.19 -0.04 1.89 1.34 1lvbB1 ILE 163 HG12 -0.16 -0.02 -0.03 -0.04 1.49 1.24 1lvbB1 ILE 163 HG13 -0.32 0.01 0.06 -0.04 1.21 0.92 1lvbB1 ILE 163 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1lvbB1 ILE 163 HD13 -0.36 0.00 -0.01 -0.04 0.88 0.47 1lvbB1 VAL 164 H -0.17 0.54 0.34 -0.55 8.24 8.40 1lvbB1 VAL 164 HA -0.06 0.45 1.13 -0.75 4.13 4.90 1lvbB1 VAL 164 HB -0.22 -0.05 0.06 -0.04 2.12 1.88 1lvbB1 VAL 164 HG13 -0.08 0.01 -0.30 -0.04 0.97 0.56 1lvbB1 VAL 164 HG23 -0.35 -0.00 -0.22 -0.04 0.95 0.34 1lvbB1 GLY 165 H -0.16 0.27 0.16 -0.55 8.43 8.16 1lvbB1 GLY 165 HA2 -0.03 0.13 0.30 -0.51 4.01 3.90 1lvbB1 GLY 165 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 1lvbB1 ILE 166 H 0.15 0.57 0.23 -0.55 8.25 8.66 1lvbB1 ILE 166 HA 0.02 0.23 0.81 -0.75 4.18 4.48 1lvbB1 ILE 166 HB 0.10 0.01 -0.09 -0.04 1.89 1.87 1lvbB1 ILE 166 HG12 0.06 0.02 0.01 -0.04 1.49 1.53 1lvbB1 ILE 166 HG13 0.13 -0.11 -0.05 -0.04 1.21 1.15 1lvbB1 ILE 166 HG23 0.05 -0.00 -0.29 -0.04 0.93 0.65 1lvbB1 ILE 166 HD13 0.05 0.03 -0.16 -0.04 0.88 0.76 1lvbB1 HIS 167 H 0.17 0.75 0.15 -0.55 8.41 8.94 1lvbB1 HIS 167 HA 0.27 -0.03 0.41 -0.75 4.63 4.53 1lvbB1 HIS 167 HB2 0.07 0.07 0.02 -0.04 3.26 3.38 1lvbB1 HIS 167 HB3 0.12 -0.01 0.09 -0.04 3.20 3.36 1lvbB1 HIS 167 HD2 0.15 -0.07 -0.41 -0.04 6.97 6.60 1lvbB1 HIS 167 HE1 0.14 -0.01 -0.00 -0.04 7.75 7.83 1lvbB1 SER 168 H -0.41 0.44 0.45 -0.55 8.46 8.39 1lvbB1 SER 168 HA 0.11 0.16 1.13 -0.75 4.49 5.14 1lvbB1 SER 168 HB2 0.31 0.01 0.09 -0.04 3.95 4.31 1lvbB1 SER 168 HB3 0.29 -0.05 -0.03 -0.04 3.93 4.11 1lvbB1 ALA 169 H -0.19 0.54 0.39 -0.55 8.40 8.60 1lvbB1 ALA 169 HA -0.06 0.19 0.83 -0.75 4.34 4.56 1lvbB1 ALA 169 HB3 -0.19 0.01 -0.03 -0.04 1.41 1.16 1lvbB1 SER 170 H 0.01 0.33 0.26 -0.55 8.46 8.52 1lvbB1 SER 170 HA 0.16 0.20 0.90 -0.75 4.49 4.99 1lvbB1 SER 170 HB2 0.14 0.03 -0.07 -0.04 3.95 4.01 1lvbB1 SER 170 HB3 0.10 -0.01 0.03 -0.04 3.93 4.00 1lvbB1 ASN 171 H 0.15 0.37 0.33 -0.55 8.53 8.83 1lvbB1 ASN 171 HA 0.15 0.17 0.65 -0.75 4.76 4.98 1lvbB1 ASN 171 HB2 0.09 -0.01 0.18 -0.04 2.88 3.09 1lvbB1 ASN 171 HB3 0.14 0.10 0.14 -0.04 2.79 3.13 1lvbB1 ASN 171 HD21 0.13 -0.02 -0.04 -0.04 7.03 7.06 1lvbB1 ASN 171 HD22 0.13 0.13 0.01 -0.04 7.74 7.98 1lvbB1 PHE 172 H 0.39 0.17 0.19 -0.55 8.34 8.55 1lvbB1 PHE 172 HA -0.00 0.14 0.37 -0.75 4.62 4.37 1lvbB1 PHE 172 HB2 -0.00 -0.04 0.13 -0.04 3.15 3.20 1lvbB1 PHE 172 HB3 -0.02 0.05 0.07 -0.04 3.06 3.13 1lvbB1 PHE 172 HD2 -0.03 -0.06 0.09 -0.04 7.28 7.23 1lvbB1 PHE 172 HE2 -0.06 0.02 0.06 -0.04 7.38 7.36 1lvbB1 PHE 172 HZ -0.33 0.04 0.04 -0.04 7.32 7.02 1lvbB1 THR 173 H 0.15 -0.04 -0.37 -0.55 8.28 7.47 1lvbB1 THR 173 HA 0.08 0.27 0.81 -0.75 4.39 4.80 1lvbB1 THR 173 HB 0.07 0.07 0.11 -0.04 4.32 4.52 1lvbB1 THR 173 HG23 0.08 0.00 -0.06 -0.04 1.22 1.20 1lvbB1 ASN 174 H 0.11 0.61 -0.17 -0.55 8.53 8.53 1lvbB1 ASN 174 HA 0.08 0.03 0.32 -0.75 4.76 4.44 1lvbB1 ASN 174 HB2 0.06 0.15 -0.09 -0.04 2.88 2.95 1lvbB1 ASN 174 HB3 0.06 -0.01 0.18 -0.04 2.79 2.98 1lvbB1 ASN 174 HD21 0.05 -0.03 -0.02 -0.04 7.03 7.00 1lvbB1 ASN 174 HD22 0.07 0.00 0.02 -0.04 7.74 7.79 1lvbB1 THR 175 H 0.10 -0.11 -0.16 -0.55 8.28 7.56 1lvbB1 THR 175 HA 0.13 0.27 0.82 -0.75 4.39 4.86 1lvbB1 THR 175 HB 0.14 0.01 0.05 -0.04 4.32 4.48 1lvbB1 THR 175 HG23 0.07 0.06 -0.13 -0.04 1.22 1.18 1lvbB1 ASN 176 H 0.09 -0.06 0.09 -0.55 8.53 8.11 1lvbB1 ASN 176 HA -0.17 0.26 0.88 -0.75 4.76 4.98 1lvbB1 ASN 176 HB2 0.17 -0.17 0.11 -0.04 2.88 2.94 1lvbB1 ASN 176 HB3 -0.18 0.08 -0.02 -0.04 2.79 2.63 1lvbB1 ASN 176 HD21 0.19 0.04 -0.07 -0.04 7.03 7.15 1lvbB1 ASN 176 HD22 0.17 -0.08 -0.04 -0.04 7.74 7.76 1lvbB1 ASN 177 H -0.83 0.47 0.30 -0.55 8.53 7.92 1lvbB1 ASN 177 HA -0.07 0.18 1.18 -0.75 4.76 5.30 1lvbB1 ASN 177 HB2 -1.10 0.15 0.03 -0.04 2.88 1.92 1lvbB1 ASN 177 HB3 -0.31 -0.00 0.02 -0.04 2.79 2.46 1lvbB1 ASN 177 HD21 -0.02 -0.09 -0.18 -0.04 7.03 6.69 1lvbB1 ASN 177 HD22 -0.18 0.09 -0.27 -0.04 7.74 7.34 1lvbB1 TYR 178 H 0.16 0.86 0.39 -0.55 8.29 9.15 1lvbB1 TYR 178 HA -0.02 0.39 1.14 -0.75 4.56 5.32 1lvbB1 TYR 178 HB2 -0.38 -0.09 -0.03 -0.04 3.06 2.52 1lvbB1 TYR 178 HB3 -0.25 0.01 -0.09 -0.04 2.98 2.60 1lvbB1 TYR 178 HD2 -0.22 0.00 -0.38 -0.04 7.15 6.51 1lvbB1 TYR 178 HE2 -0.12 -0.05 -0.18 -0.04 6.85 6.46 1lvbB1 PHE 179 H 0.13 0.58 0.29 -0.55 8.34 8.79 1lvbB1 PHE 179 HA 0.19 0.05 1.07 -0.75 4.62 5.18 1lvbB1 PHE 179 HB2 0.10 0.10 -0.48 -0.04 3.15 2.83 1lvbB1 PHE 179 HB3 0.18 -0.06 -0.23 -0.04 3.06 2.91 1lvbB1 PHE 179 HD2 0.06 0.08 -0.52 -0.04 7.28 6.86 1lvbB1 PHE 179 HE2 -0.14 0.09 -0.24 -0.04 7.38 7.05 1lvbB1 PHE 179 HZ -0.48 -0.02 -0.21 -0.04 7.32 6.57 1lvbB1 THR 180 H 0.35 0.72 0.27 -0.55 8.28 9.07 1lvbB1 THR 180 HA 0.08 0.14 0.84 -0.75 4.39 4.70 1lvbB1 THR 180 HB 0.11 0.08 0.17 -0.04 4.32 4.65 1lvbB1 THR 180 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.04 1lvbB1 SER 181 H 0.04 0.55 0.31 -0.55 8.46 8.81 1lvbB1 SER 181 HA 0.17 0.11 0.59 -0.75 4.49 4.60 1lvbB1 SER 181 HB2 -0.17 0.05 0.13 -0.04 3.95 3.93 1lvbB1 SER 181 HB3 -0.26 -0.09 0.07 -0.04 3.93 3.61 1lvbB1 VAL 182 H -0.09 0.51 0.15 -0.55 8.24 8.26 1lvbB1 VAL 182 HA -0.40 0.08 0.41 -0.75 4.13 3.46 1lvbB1 VAL 182 HB -0.09 0.18 -0.05 -0.04 2.12 2.12 1lvbB1 VAL 182 HG13 -0.21 -0.01 -0.32 -0.04 0.97 0.39 1lvbB1 VAL 182 HG23 -0.15 0.00 -0.28 -0.04 0.95 0.48 1lvbB1 PRO 183 HA -0.04 0.09 0.47 -0.51 4.44 4.45 1lvbB1 PRO 183 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 1lvbB1 PRO 183 HB3 -0.07 0.04 0.03 -0.04 2.02 1.98 1lvbB1 PRO 183 HG2 0.11 0.01 -0.15 -0.04 2.03 1.96 1lvbB1 PRO 183 HG3 -0.01 0.03 -0.03 -0.04 2.03 1.98 1lvbB1 PRO 183 HD2 -0.76 0.03 0.10 -0.04 3.68 3.01 1lvbB1 PRO 183 HD3 -0.31 0.23 0.15 -0.04 3.65 3.68 1lvbB1 LYS 184 H 0.01 0.10 0.11 -0.55 8.42 8.08 1lvbB1 LYS 184 HA 0.03 0.01 0.45 -0.75 4.32 4.06 1lvbB1 LYS 184 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1lvbB1 LYS 184 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1lvbB1 LYS 184 HG2 0.02 0.03 -0.08 -0.04 1.46 1.38 1lvbB1 LYS 184 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1lvbB1 LYS 184 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1lvbB1 LYS 184 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1lvbB1 LYS 184 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1lvbB1 LYS 184 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1lvbB1 ASN 185 H 0.04 0.10 0.16 -0.55 8.53 8.29 1lvbB1 ASN 185 HA 0.02 0.02 0.33 -0.75 4.76 4.37 1lvbB1 ASN 185 HB2 -0.01 0.26 -0.07 -0.04 2.88 3.02 1lvbB1 ASN 185 HB3 -0.03 -0.02 0.14 -0.04 2.79 2.84 1lvbB1 ASN 185 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.88 1lvbB1 ASN 185 HD22 -0.01 0.06 -0.12 -0.04 7.74 7.62 1lvbB1 PHE 186 H 0.15 0.19 -0.38 -0.55 8.34 7.75 1lvbB1 PHE 186 HA -0.17 0.09 0.10 -0.75 4.62 3.88 1lvbB1 PHE 186 HB2 -0.10 0.28 -0.09 -0.04 3.15 3.19 1lvbB1 PHE 186 HB3 -0.10 -0.02 -0.06 -0.04 3.06 2.84 1lvbB1 PHE 186 HD2 -0.36 -0.01 -0.08 -0.04 7.28 6.78 1lvbB1 PHE 186 HE2 -0.91 0.02 -0.10 -0.04 7.38 6.35 1lvbB1 PHE 186 HZ -0.40 0.04 -0.09 -0.04 7.32 6.83 1lvbB1 GLU 188 HA -0.06 -0.08 0.31 -0.75 4.29 3.71 1lvbB1 GLU 188 HB2 -0.04 -0.09 0.09 -0.04 2.09 2.01 1lvbB1 GLU 188 HB3 -0.08 0.32 0.04 -0.04 1.99 2.23 1lvbB1 GLU 188 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1lvbB1 GLU 188 HG3 -0.07 0.01 -0.18 -0.04 2.34 2.05 1lvbB1 LEU 189 H -0.25 0.52 -1.09 -0.55 8.37 7.00 1lvbB1 LEU 189 HA -0.29 -0.02 0.34 -0.75 4.35 3.63 1lvbB1 LEU 189 HB2 -0.29 0.02 0.01 -0.04 1.64 1.33 1lvbB1 LEU 189 HB3 -0.63 0.19 0.12 -0.04 1.64 1.28 1lvbB1 LEU 189 HG -0.78 -0.02 -0.23 -0.04 1.64 0.57 1lvbB1 LEU 189 HD13 -0.70 -0.04 -0.15 -0.04 0.93 0.00 1lvbB1 LEU 189 HD23 -0.33 -0.01 -0.10 -0.04 0.89 0.40 1lvbB1 LEU 190 H -0.50 0.43 0.09 -0.55 8.37 7.84 1lvbB1 LEU 190 HA -0.39 0.09 0.39 -0.75 4.35 3.69 1lvbB1 LEU 190 HB2 -0.47 -0.01 -0.09 -0.04 1.64 1.02 1lvbB1 LEU 190 HB3 -0.32 0.00 -0.04 -0.04 1.64 1.24 1lvbB1 LEU 190 HG -1.30 0.08 -0.02 -0.04 1.64 0.36 1lvbB1 LEU 190 HD13 -1.27 -0.01 -0.11 -0.04 0.93 -0.50 1lvbB1 LEU 190 HD23 -0.59 0.00 -0.10 -0.04 0.89 0.16 1lvbB1 THR 191 H -0.12 0.14 -0.48 -0.55 8.28 7.27 1lvbB1 THR 191 HA 0.12 0.20 0.82 -0.75 4.39 4.77 1lvbB1 THR 191 HB -0.01 0.04 0.04 -0.04 4.32 4.34 1lvbB1 THR 191 HG23 0.04 -0.03 -0.09 -0.04 1.22 1.10 1lvbB1 ASN 192 H -0.06 0.69 0.04 -0.55 8.53 8.66 1lvbB1 ASN 192 HA 0.02 0.12 1.04 -0.75 4.76 5.19 1lvbB1 ASN 192 HB2 -0.01 0.01 -0.00 -0.04 2.88 2.84 1lvbB1 ASN 192 HB3 -0.05 0.17 0.17 -0.04 2.79 3.04 1lvbB1 ASN 192 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 1lvbB1 ASN 192 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.72 1lvbB1 GLN 193 H 0.06 0.22 0.11 -0.55 8.47 8.31 1lvbB1 GLN 193 HA 0.09 0.14 0.33 -0.75 4.36 4.17 1lvbB1 GLN 193 HB2 0.08 -0.04 0.08 -0.04 2.15 2.23 1lvbB1 GLN 193 HB3 0.15 0.02 0.08 -0.04 2.02 2.23 1lvbB1 GLN 193 HG2 0.21 0.07 -0.04 -0.04 2.40 2.61 1lvbB1 GLN 193 HG3 0.11 0.01 0.05 -0.04 2.39 2.52 1lvbB1 GLN 193 HE21 0.17 -0.02 -0.02 -0.04 6.97 7.07 1lvbB1 GLN 193 HE22 0.44 0.05 -0.04 -0.04 7.69 8.10 1lvbB1 GLU 194 H 0.00 0.02 -0.42 -0.55 8.60 7.65 1lvbB1 GLU 194 HA -0.00 0.10 0.44 -0.75 4.29 4.08 1lvbB1 GLU 194 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 1lvbB1 GLU 194 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1lvbB1 GLU 194 HG2 -0.03 0.07 -0.12 -0.04 2.34 2.22 1lvbB1 GLU 194 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1lvbB1 ALA 195 H -0.07 0.44 -0.22 -0.55 8.40 8.00 1lvbB1 ALA 195 HA -0.09 0.08 0.59 -0.75 4.34 4.17 1lvbB1 ALA 195 HB3 -0.13 0.02 0.01 -0.04 1.41 1.27 1lvbB1 GLN 196 H -0.15 0.17 -0.38 -0.55 8.47 7.57 1lvbB1 GLN 196 HA -0.61 0.06 0.58 -0.75 4.36 3.64 1lvbB1 GLN 196 HB2 -0.11 0.09 0.12 -0.04 2.15 2.21 1lvbB1 GLN 196 HB3 -1.16 -0.08 -0.07 -0.04 2.02 0.67 1lvbB1 GLN 196 HG2 -0.67 -0.01 -0.08 -0.04 2.40 1.61 1lvbB1 GLN 196 HG3 -0.31 0.08 -0.09 -0.04 2.39 2.03 1lvbB1 GLN 196 HE21 0.30 -0.05 -0.29 -0.04 6.97 6.89 1lvbB1 GLN 196 HE22 -0.06 0.44 -0.28 -0.04 7.69 7.75 1lvbB1 GLN 197 H 0.01 0.15 0.05 -0.55 8.47 8.14 1lvbB1 GLN 197 HA -0.18 0.18 0.84 -0.75 4.36 4.44 1lvbB1 GLN 197 HB2 -0.40 -0.01 0.19 -0.04 2.15 1.89 1lvbB1 GLN 197 HB3 -0.25 -0.03 0.13 -0.04 2.02 1.82 1lvbB1 GLN 197 HG2 -0.11 0.12 -0.32 -0.04 2.40 2.05 1lvbB1 GLN 197 HG3 -0.16 -0.05 -0.02 -0.04 2.39 2.12 1lvbB1 GLN 197 HE21 -0.05 -0.07 -0.00 -0.04 6.97 6.80 1lvbB1 GLN 197 HE22 -0.07 0.12 -0.08 -0.04 7.69 7.62 1lvbB1 TRP 198 H -0.13 0.16 -0.06 -0.55 7.97 7.39 1lvbB1 TRP 198 HA -0.01 0.22 0.54 -0.75 4.62 4.62 1lvbB1 TRP 198 HB2 0.01 -0.03 0.10 -0.04 3.23 3.26 1lvbB1 TRP 198 HB3 0.01 0.01 0.01 -0.04 3.23 3.22 1lvbB1 TRP 198 HD1 0.02 0.01 -0.04 -0.04 7.22 7.18 1lvbB1 TRP 198 HE1 0.03 0.01 -0.06 -0.04 10.20 10.14 1lvbB1 TRP 198 HE3 0.00 0.02 -0.41 -0.04 7.59 7.16 1lvbB1 TRP 198 HZ2 -0.21 0.05 -0.13 -0.04 7.44 7.11 1lvbB1 TRP 198 HZ3 -0.03 0.21 -0.24 -0.04 7.13 7.04 1lvbB1 TRP 198 HH2 -0.56 0.02 -0.27 -0.04 7.19 6.34 1lvbB1 VAL 199 H 0.18 0.61 0.52 -0.55 8.24 9.01 1lvbB1 VAL 199 HA 0.07 0.11 0.76 -0.75 4.13 4.32 1lvbB1 VAL 199 HB 0.02 -0.07 0.20 -0.04 2.12 2.22 1lvbB1 VAL 199 HG13 -0.06 0.03 -0.18 -0.04 0.97 0.72 1lvbB1 VAL 199 HG23 -0.11 0.06 -0.04 -0.04 0.95 0.82 1lvbB1 SER 200 H 0.05 0.27 0.26 -0.55 8.46 8.50 1lvbB1 SER 200 HA 0.02 0.21 0.64 -0.75 4.49 4.59 1lvbB1 SER 200 HB2 0.02 0.16 0.02 -0.04 3.95 4.11 1lvbB1 SER 200 HB3 0.04 0.06 -0.32 -0.04 3.93 3.67 1lvbB1 GLY 201 H -0.00 0.32 0.16 -0.55 8.43 8.36 1lvbB1 GLY 201 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 1lvbB1 GLY 201 HA3 0.03 0.04 0.50 -0.51 4.01 4.07 1lvbB1 TRP 202 H 0.17 -0.01 -0.71 -0.55 7.97 6.87 1lvbB1 TRP 202 HA -0.03 0.03 0.35 -0.75 4.62 4.21 1lvbB1 TRP 202 HB2 -0.07 -0.01 -0.03 -0.04 3.23 3.08 1lvbB1 TRP 202 HB3 -0.14 -0.01 -0.07 -0.04 3.23 2.97 1lvbB1 TRP 202 HD1 -0.03 -0.02 -0.04 -0.04 7.22 7.10 1lvbB1 TRP 202 HE1 0.01 -0.05 -0.09 -0.04 10.20 10.03 1lvbB1 TRP 202 HE3 -0.06 0.01 -0.41 -0.04 7.59 7.09 1lvbB1 TRP 202 HZ2 0.14 -0.06 -0.16 -0.04 7.44 7.32 1lvbB1 TRP 202 HZ3 0.28 0.11 -0.14 -0.04 7.13 7.33 1lvbB1 TRP 202 HH2 0.28 -0.07 -0.23 -0.04 7.19 7.14 1lvbB1 ARG 203 H -0.81 0.22 0.18 -0.55 8.46 7.49 1lvbB1 ARG 203 HA -0.42 0.21 0.52 -0.75 4.34 3.90 1lvbB1 ARG 203 HB2 -0.11 0.03 -0.29 -0.04 1.90 1.48 1lvbB1 ARG 203 HB3 -0.08 0.01 -0.39 -0.04 1.80 1.30 1lvbB1 ARG 203 HG2 -0.24 -0.10 -0.02 -0.04 1.67 1.28 1lvbB1 ARG 203 HG3 -0.21 0.28 -0.27 -0.04 1.67 1.43 1lvbB1 ARG 203 HD2 -0.07 -0.06 -0.05 -0.04 3.22 3.00 1lvbB1 ARG 203 HD3 -0.05 0.00 -0.08 -0.04 3.22 3.05 1lvbB1 LEU 204 H -0.35 0.64 0.14 -0.55 8.37 8.25 1lvbB1 LEU 204 HA -0.39 -0.03 0.44 -0.75 4.35 3.61 1lvbB1 LEU 204 HB2 -0.04 0.06 0.07 -0.04 1.64 1.69 1lvbB1 LEU 204 HB3 -0.06 0.02 0.01 -0.04 1.64 1.57 1lvbB1 LEU 204 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 1lvbB1 LEU 204 HD13 0.39 -0.00 -0.13 -0.04 0.93 1.14 1lvbB1 LEU 204 HD23 0.20 -0.00 -0.16 -0.04 0.89 0.89 1lvbB1 ASN 205 H -0.11 0.08 0.03 -0.55 8.53 7.99 1lvbB1 ASN 205 HA -0.10 0.20 0.74 -0.75 4.76 4.85 1lvbB1 ASN 205 HB2 -0.14 0.06 -0.12 -0.04 2.88 2.65 1lvbB1 ASN 205 HB3 -0.07 -0.06 0.23 -0.04 2.79 2.85 1lvbB1 ASN 205 HD21 -0.08 -0.06 -0.00 -0.04 7.03 6.85 1lvbB1 ASN 205 HD22 -0.13 0.12 -0.11 -0.04 7.74 7.57 1lvbB1 ALA 206 H -0.07 0.38 0.01 -0.55 8.40 8.17 1lvbB1 ALA 206 HA -0.04 0.03 0.44 -0.75 4.34 4.02 1lvbB1 ALA 206 HB3 -0.06 0.06 0.09 -0.04 1.41 1.45 1lvbB1 ASP 207 H -0.03 0.14 0.16 -0.55 8.40 8.13 1lvbB1 ASP 207 HA -0.01 0.19 0.66 -0.75 4.63 4.71 1lvbB1 ASP 207 HB2 0.05 -0.04 0.08 -0.04 2.71 2.77 1lvbB1 ASP 207 HB3 0.08 0.06 0.17 -0.04 2.70 2.96 1lvbB1 SER 208 H -0.12 0.08 -0.17 -0.55 8.46 7.71 1lvbB1 SER 208 HA -0.36 0.34 0.86 -0.75 4.49 4.58 1lvbB1 SER 208 HB2 -0.48 0.03 -0.20 -0.04 3.95 3.26 1lvbB1 SER 208 HB3 -0.27 -0.08 -0.07 -0.04 3.93 3.47 1lvbB1 VAL 209 H -0.46 0.54 0.33 -0.55 8.24 8.10 1lvbB1 VAL 209 HA -0.31 0.13 0.77 -0.75 4.13 3.97 1lvbB1 VAL 209 HB -0.63 0.07 -0.27 -0.04 2.12 1.25 1lvbB1 VAL 209 HG13 -1.53 -0.01 -0.18 -0.04 0.97 -0.79 1lvbB1 VAL 209 HG23 -0.57 -0.01 -0.02 -0.04 0.95 0.31 1lvbB1 LEU 210 H -0.22 0.20 0.06 -0.55 8.37 7.87 1lvbB1 LEU 210 HA -0.10 0.40 1.09 -0.75 4.35 4.99 1lvbB1 LEU 210 HB2 -0.06 -0.00 -0.08 -0.04 1.64 1.46 1lvbB1 LEU 210 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 1lvbB1 LEU 210 HG 0.08 -0.08 -0.21 -0.04 1.64 1.38 1lvbB1 LEU 210 HD13 -0.01 0.07 -0.37 -0.04 0.93 0.59 1lvbB1 LEU 210 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1lvbB1 TRP 211 H 0.14 0.44 0.11 -0.55 7.97 8.12 1lvbB1 TRP 211 HA 0.03 0.18 1.03 -0.75 4.62 5.11 1lvbB1 TRP 211 HB2 0.14 -0.01 -0.05 -0.04 3.23 3.27 1lvbB1 TRP 211 HB3 -0.06 0.19 -0.02 -0.04 3.23 3.29 1lvbB1 TRP 211 HD1 0.04 0.29 -0.39 -0.04 7.22 7.11 1lvbB1 TRP 211 HE1 0.09 0.02 -0.11 -0.04 10.20 10.16 1lvbB1 TRP 211 HE3 0.11 -0.03 -0.19 -0.04 7.59 7.43 1lvbB1 TRP 211 HZ2 0.25 0.03 -0.14 -0.04 7.44 7.54 1lvbB1 TRP 211 HZ3 0.20 -0.10 -0.08 -0.04 7.13 7.11 1lvbB1 TRP 211 HH2 0.29 0.00 -0.21 -0.04 7.19 7.23 1lvbB1 GLY 212 H 0.15 0.27 0.21 -0.55 8.43 8.51 1lvbB1 GLY 212 HA2 0.09 0.03 0.42 -0.51 4.01 4.04 1lvbB1 GLY 212 HA3 0.19 0.02 0.43 -0.51 4.01 4.14 1lvbB1 GLY 213 H 0.14 0.10 -0.43 -0.55 8.43 7.69 1lvbB1 GLY 213 HA2 0.01 0.02 0.21 -0.51 4.01 3.73 1lvbB1 GLY 213 HA3 -0.02 0.06 0.50 -0.51 4.01 4.04 1lvbB1 HIS 214 H 0.25 0.50 -0.33 -0.55 8.41 8.29 1lvbB1 HIS 214 HA -0.06 0.16 0.91 -0.75 4.63 4.88 1lvbB1 HIS 214 HB2 -0.03 0.08 -0.04 -0.04 3.26 3.23 1lvbB1 HIS 214 HB3 -0.23 0.06 -0.15 -0.04 3.20 2.83 1lvbB1 HIS 214 HD2 0.12 0.14 -0.16 -0.04 6.97 7.02 1lvbB1 HIS 214 HE1 -0.16 -0.03 -0.07 -0.04 7.75 7.45 1lvbB1 LYS 215 H -0.04 0.15 0.14 -0.55 8.42 8.12 1lvbB1 LYS 215 HA -0.16 0.24 0.86 -0.75 4.32 4.50 1lvbB1 LYS 215 HB2 -0.11 -0.02 0.04 -0.04 1.87 1.74 1lvbB1 LYS 215 HB3 -0.07 -0.04 0.16 -0.04 1.79 1.79 1lvbB1 LYS 215 HG2 -0.60 0.03 -0.35 -0.04 1.46 0.49 1lvbB1 LYS 215 HG3 -0.35 0.00 -0.08 -0.04 1.46 0.98 1lvbB1 LYS 215 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 1lvbB1 LYS 215 HD3 -0.26 0.01 -0.10 -0.04 1.68 1.29 1lvbB1 LYS 215 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.83 1lvbB1 LYS 215 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 1lvbB1 VAL 216 H -0.33 0.82 0.37 -0.55 8.24 8.55 1lvbB1 VAL 216 HA -0.10 0.16 1.04 -0.75 4.13 4.47 1lvbB1 VAL 216 HB -0.31 -0.06 0.04 -0.04 2.12 1.76 1lvbB1 VAL 216 HG13 -0.16 0.04 -0.09 -0.04 0.97 0.72 1lvbB1 VAL 216 HG23 -0.15 0.01 -0.29 -0.04 0.95 0.48 1lvbB1 PHE 217 H 0.20 0.13 0.07 -0.55 8.34 8.19 1lvbB1 PHE 217 HA -0.09 0.26 0.84 -0.75 4.62 4.88 1lvbB1 PHE 217 HB2 -0.04 -0.05 -0.06 -0.04 3.15 2.96 1lvbB1 PHE 217 HB3 -0.06 0.25 0.14 -0.04 3.06 3.35 1lvbB1 PHE 217 HD2 0.11 0.07 -0.01 -0.04 7.28 7.40 1lvbB1 PHE 217 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1lvbB1 PHE 217 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 1lvbB1 SER 219 HA -0.04 -0.08 0.43 -0.75 4.49 4.05 1lvbB1 SER 219 HB2 -0.04 0.00 0.06 -0.04 3.95 3.93 1lvbB1 SER 219 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 1lvbB1 LYS 220 H -0.12 0.04 0.10 -0.55 8.42 7.89 1lvbB1 LYS 220 HA -0.55 0.04 0.39 -0.75 4.32 3.45 1lvbB1 LYS 220 HB2 -0.24 -0.00 0.13 -0.04 1.87 1.72 1lvbB1 LYS 220 HB3 -0.17 -0.01 0.18 -0.04 1.79 1.75 1lvbB1 LYS 220 HG2 -0.24 -0.02 -0.13 -0.04 1.46 1.02 1lvbB1 LYS 220 HG3 -0.63 -0.04 -0.00 -0.04 1.46 0.75 1lvbB1 LYS 220 HD2 -0.11 0.01 0.06 -0.04 1.69 1.61 1lvbB1 LYS 220 HD3 -0.19 -0.02 0.12 -0.04 1.68 1.56 1lvbB1 LYS 220 HE2 -0.09 -0.03 0.05 -0.04 2.99 2.87 1lvbB1 LYS 220 HE3 -0.07 -0.03 0.04 -0.04 2.99 2.89 1lvbB1 PRO 221 HA -0.23 0.13 0.26 -0.51 4.44 4.09 1lvbB1 PRO 221 HB2 -0.21 -0.03 0.10 -0.04 2.28 2.10 1lvbB1 PRO 221 HB3 -0.26 0.01 0.09 -0.04 2.02 1.82 1lvbB1 PRO 221 HG2 -0.58 -0.04 0.08 -0.04 2.03 1.45 1lvbB1 PRO 221 HG3 -0.76 0.13 0.09 -0.04 2.03 1.44 1lvbB1 PRO 221 HD2 -1.83 -0.00 0.19 -0.04 3.68 1.99 1lvbB1 PRO 221 HD3 -0.72 0.24 0.21 -0.04 3.65 3.33