============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 5 0.840 26.612 38.689 61.645 -99.200 -91.000 PHE 11 1.000 20.522 40.275 61.516 -99.200 -91.000 TRP 17 1.040 13.142 38.650 66.482 -99.200 -91.000 TRP6 17 1.020 12.678 39.062 64.187 -99.200 -91.000 HIS 26 0.900 15.513 30.437 72.994 -99.200 -91.000 TRP 30 1.040 23.896 29.070 59.265 -99.200 -91.000 TRP6 30 1.020 23.918 27.696 57.355 -99.200 -91.000 PHE 39 1.000 20.748 41.853 46.456 -99.200 -91.000 TYR 42 0.840 18.133 36.984 34.322 -99.200 -91.000 PHE 50 1.000 23.546 35.171 36.756 -99.200 -91.000 PHE 65 1.000 18.703 49.936 39.281 -99.200 -91.000 PHE 73 1.000 15.174 44.271 44.665 -99.200 -91.000 HIS 76 0.900 16.127 31.065 46.691 -99.200 -91.000 PHE 78 1.000 14.158 23.840 53.419 -99.200 -91.000 TRP 86 1.040 10.806 29.162 40.811 -99.200 -91.000 TRP6 86 1.020 10.032 31.236 41.659 -99.200 -91.000 PHE 95 1.000 13.153 41.155 31.059 -99.200 -91.000 TRP 107 1.040 17.246 32.834 49.938 -99.200 -91.000 TRP6 107 1.020 16.777 31.568 51.871 -99.200 -91.000 TYR 115 0.840 10.870 25.457 57.355 -99.200 -91.000 TYR 131 0.840 23.691 47.994 52.945 -99.200 -91.000 PHE 132 1.000 20.489 46.037 45.159 -99.200 -91.000 PHE 135 1.000 23.993 51.622 46.621 -99.200 -91.000 PHE 140 1.000 22.609 54.891 41.781 -99.200 -91.000 TYR 142 0.840 14.559 53.072 41.687 -99.200 -91.000 HIS 148 0.900 5.746 43.444 42.763 -99.200 -91.000 HIS 152 0.900 7.427 29.327 46.080 -99.200 -91.000 HIS 157 0.900 6.369 34.330 56.046 -99.200 -91.000 PHE 183 1.000 8.265 32.361 58.911 -99.200 -91.000 PHE 199 1.000 -1.577 45.875 46.461 -99.200 -91.000 HIS 204 0.900 -3.395 32.857 51.541 -99.200 -91.000 PHE 216 1.000 5.346 21.267 51.484 -99.200 -91.000 HIS 224 0.900 -2.510 46.464 52.090 -99.200 -91.000 PHE 227 1.000 -6.307 38.227 44.502 -99.200 -91.000 PHE 228 1.000 -7.665 32.736 50.821 -99.200 -91.000 TRP 253 1.040 14.619 20.906 38.140 -99.200 -91.000 TRP6 253 1.020 15.115 19.807 40.172 -99.200 -91.000 PHE 259 1.000 6.135 12.030 44.125 -99.200 -91.000 HIS 264 0.900 5.153 26.121 48.601 -99.200 -91.000 TYR 268 0.840 7.122 28.502 41.102 -99.200 -91.000 TYR 270 0.840 -2.543 28.799 40.075 -99.200 -91.000 TYR 271 0.840 3.177 37.716 39.966 -99.200 -91.000 PHE 281 1.000 -4.757 33.764 35.973 -99.200 -91.000 PHE 284 1.000 -15.835 36.372 39.955 -99.200 -91.000 TYR 289 0.840 -13.399 27.329 46.076 -99.200 -91.000 PHE 292 1.000 -16.019 31.645 42.840 -99.200 -91.000 PHE 298 1.000 -20.667 35.743 37.049 -99.200 -91.000 HIS 310 0.900 2.981 42.171 36.558 -99.200 -91.000 TYR 311 0.840 -1.363 42.915 34.249 -99.200 -91.000 TYR 315 0.840 -9.997 45.912 43.938 -99.200 -91.000 PHE 326 1.000 -10.704 40.498 46.775 -99.200 -91.000 TYR 327 0.840 -12.675 32.714 48.591 -99.200 -91.000 PHE 336 1.000 -1.352 27.000 35.429 -99.200 -91.000 TRP 339 1.040 -11.181 35.539 30.499 -99.200 -91.000 TRP6 339 1.020 -9.520 34.185 29.434 -99.200 -91.000 TYR 341 0.840 -18.256 33.718 29.458 -99.200 -91.000 HIS 355 0.900 -25.746 13.805 32.346 -99.200 -91.000 PHE 361 1.000 -20.836 28.344 18.947 -99.200 -91.000 TYR 370 0.840 -17.331 25.193 29.664 -99.200 -91.000 PHE 373 1.000 -30.880 20.066 36.601 -99.200 -91.000 HIS 383 0.900 -33.026 23.088 36.322 -99.200 -91.000 PHE 387 1.000 -20.204 28.039 31.429 -99.200 -91.000 PHE 401 1.000 -31.106 22.390 25.595 -99.200 -91.000 TRP 403 1.040 -32.189 16.834 25.100 -99.200 -91.000 TRP6 403 1.020 -33.101 14.717 25.653 -99.200 -91.000 TYR 404 0.840 -25.146 13.403 27.855 -99.200 -91.000 PHE 430 1.000 -23.922 39.727 25.642 -99.200 -91.000 PHE 432 1.000 -27.698 34.590 23.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpbB1 LYS 1 HA 0.01 -0.05 0.19 -0.75 4.32 3.71 1lpbB1 LYS 1 HB2 0.01 0.01 0.02 -0.04 1.87 1.88 1lpbB1 LYS 1 HB3 0.04 -0.03 -0.05 -0.04 1.79 1.71 1lpbB1 LYS 1 HG2 0.02 0.02 -0.16 -0.04 1.46 1.30 1lpbB1 LYS 1 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1lpbB1 LYS 1 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1lpbB1 LYS 1 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 1lpbB1 LYS 1 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 1lpbB1 LYS 1 HE3 0.03 0.01 -0.07 -0.04 2.99 2.91 1lpbB1 GLU 2 H 0.00 0.18 0.11 -0.55 8.60 8.35 1lpbB1 GLU 2 HA 0.00 0.30 0.91 -0.75 4.29 4.76 1lpbB1 GLU 2 HB2 -0.01 0.04 -0.23 -0.04 2.09 1.85 1lpbB1 GLU 2 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 1lpbB1 GLU 2 HG2 -0.05 -0.06 -0.20 -0.04 2.34 1.98 1lpbB1 GLU 2 HG3 -0.04 0.11 -0.13 -0.04 2.34 2.25 1lpbB1 VAL 3 H 0.01 0.71 0.34 -0.55 8.24 8.75 1lpbB1 VAL 3 HA -0.10 0.10 0.85 -0.75 4.13 4.22 1lpbB1 VAL 3 HB 0.06 0.05 0.08 -0.04 2.12 2.27 1lpbB1 VAL 3 HG13 -0.17 -0.00 -0.17 -0.04 0.97 0.59 1lpbB1 VAL 3 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1lpbB1 CYS 4 H -0.28 0.18 0.17 -0.55 8.50 8.02 1lpbB1 CYS 4 HA -0.12 0.30 1.05 -0.75 4.58 5.05 1lpbB1 CYS 4 HB2 -0.13 -0.02 -0.03 -0.04 2.97 2.75 1lpbB1 CYS 4 HB3 -0.10 0.02 -0.14 -0.04 2.97 2.71 1lpbB1 TYR 5 H 0.04 0.74 0.20 -0.55 8.29 8.72 1lpbB1 TYR 5 HA 0.04 0.11 0.88 -0.75 4.56 4.83 1lpbB1 TYR 5 HB2 0.19 0.06 0.06 -0.04 3.06 3.32 1lpbB1 TYR 5 HB3 0.05 -0.01 0.12 -0.04 2.98 3.11 1lpbB1 TYR 5 HD2 0.16 0.03 -0.03 -0.04 7.15 7.27 1lpbB1 TYR 5 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 1lpbB1 GLU 6 H 0.15 0.12 0.17 -0.55 8.60 8.49 1lpbB1 GLU 6 HA 0.03 0.08 0.48 -0.75 4.29 4.13 1lpbB1 GLU 6 HB2 0.04 0.02 0.16 -0.04 2.09 2.26 1lpbB1 GLU 6 HB3 0.03 0.01 0.08 -0.04 1.99 2.06 1lpbB1 GLU 6 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1lpbB1 GLU 6 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1lpbB1 ARG 7 H 0.02 0.14 0.14 -0.55 8.46 8.20 1lpbB1 ARG 7 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1lpbB1 ARG 7 HB2 -0.18 0.26 0.00 -0.04 1.90 1.95 1lpbB1 ARG 7 HB3 -0.65 0.03 0.00 -0.04 1.80 1.14 1lpbB1 ARG 7 HG2 -0.41 0.04 0.02 -0.04 1.67 1.27 1lpbB1 ARG 7 HG3 -0.12 -0.09 -0.14 -0.04 1.67 1.28 1lpbB1 ARG 7 HD2 -0.17 -0.01 -0.04 -0.04 3.22 2.96 1lpbB1 ARG 7 HD3 -0.16 -0.02 -0.09 -0.04 3.22 2.91 1lpbB1 LEU 8 H 0.07 0.50 -0.48 -0.55 8.37 7.91 1lpbB1 LEU 8 HA 0.10 0.23 0.86 -0.75 4.35 4.77 1lpbB1 LEU 8 HB2 0.41 0.02 -0.02 -0.04 1.64 2.01 1lpbB1 LEU 8 HB3 0.40 0.01 0.05 -0.04 1.64 2.07 1lpbB1 LEU 8 HG 0.01 0.05 0.01 -0.04 1.64 1.67 1lpbB1 LEU 8 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1lpbB1 LEU 8 HD23 0.01 -0.00 -0.32 -0.04 0.89 0.54 1lpbB1 GLY 9 H 0.05 0.36 -0.01 -0.55 8.43 8.28 1lpbB1 GLY 9 HA2 -0.08 -0.04 0.30 -0.51 4.01 3.68 1lpbB1 GLY 9 HA3 -0.18 0.23 0.74 -0.51 4.01 4.28 1lpbB1 CYS 10 H -0.26 0.12 0.17 -0.55 8.50 7.98 1lpbB1 CYS 10 HA -0.15 0.18 1.01 -0.75 4.58 4.86 1lpbB1 CYS 10 HB2 -0.16 0.02 0.02 -0.04 2.97 2.80 1lpbB1 CYS 10 HB3 -0.11 0.02 -0.04 -0.04 2.97 2.80 1lpbB1 PHE 11 H 0.02 0.54 0.32 -0.55 8.34 8.67 1lpbB1 PHE 11 HA -0.28 0.13 0.77 -0.75 4.62 4.49 1lpbB1 PHE 11 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.16 1lpbB1 PHE 11 HB3 -0.21 0.03 0.08 -0.04 3.06 2.92 1lpbB1 PHE 11 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 1lpbB1 PHE 11 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 1lpbB1 PHE 11 HZ -0.01 -0.06 -0.08 -0.04 7.32 7.13 1lpbB1 SER 12 H -0.28 0.24 0.19 -0.55 8.46 8.06 1lpbB1 SER 12 HA -0.00 0.28 1.05 -0.75 4.49 5.07 1lpbB1 SER 12 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 1lpbB1 SER 12 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.90 1lpbB1 ASP 13 H 0.06 0.57 0.14 -0.55 8.40 8.62 1lpbB1 ASP 13 HA 0.13 0.22 0.67 -0.75 4.63 4.90 1lpbB1 ASP 13 HB2 0.20 -0.07 0.02 -0.04 2.71 2.81 1lpbB1 ASP 13 HB3 0.10 -0.01 -0.22 -0.04 2.70 2.54 1lpbB1 ASP 14 H 0.18 0.04 -0.59 -0.55 8.40 7.48 1lpbB1 ASP 14 HA 0.15 0.11 0.64 -0.75 4.63 4.78 1lpbB1 ASP 14 HB2 0.24 -0.00 -0.04 -0.04 2.71 2.87 1lpbB1 ASP 14 HB3 0.13 0.04 0.09 -0.04 2.70 2.92 1lpbB1 SER 15 H 0.10 0.06 0.16 -0.55 8.46 8.24 1lpbB1 SER 15 HA 0.02 0.26 0.46 -0.75 4.49 4.47 1lpbB1 SER 15 HB2 0.04 -0.01 0.20 -0.04 3.95 4.14 1lpbB1 SER 15 HB3 0.01 -0.08 0.04 -0.04 3.93 3.86 1lpbB1 PRO 16 HA -0.09 0.15 0.31 -0.51 4.44 4.30 1lpbB1 PRO 16 HB2 -0.22 0.03 0.09 -0.04 2.28 2.14 1lpbB1 PRO 16 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.90 1lpbB1 PRO 16 HG2 -0.61 0.07 -0.02 -0.04 2.03 1.43 1lpbB1 PRO 16 HG3 -0.29 -0.06 0.06 -0.04 2.03 1.71 1lpbB1 PRO 16 HD2 -0.43 0.10 0.24 -0.04 3.68 3.54 1lpbB1 PRO 16 HD3 -0.17 0.07 0.18 -0.04 3.65 3.70 1lpbB1 TRP 17 H -0.11 0.31 0.06 -0.55 7.97 7.69 1lpbB1 TRP 17 HE1 0.01 -0.05 -0.03 -0.04 10.20 10.09 1lpbB1 TRP 17 HA -0.05 -0.00 0.36 -0.75 4.62 4.17 1lpbB1 TRP 17 HB2 0.00 0.11 0.13 -0.04 3.23 3.43 1lpbB1 TRP 17 HB3 -0.01 -0.04 0.13 -0.04 3.23 3.27 1lpbB1 TRP 17 HD1 0.02 0.09 -0.09 -0.04 7.22 7.20 1lpbB1 TRP 17 HE3 0.01 0.02 0.06 -0.04 7.59 7.64 1lpbB1 TRP 17 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 1lpbB1 TRP 17 HZ3 0.05 0.02 0.01 -0.04 7.13 7.17 1lpbB1 TRP 17 HH2 0.04 0.06 0.00 -0.04 7.19 7.25 1lpbB1 SER 18 H 0.10 0.24 -0.45 -0.55 8.46 7.80 1lpbB1 SER 18 HA -0.11 0.19 0.57 -0.75 4.49 4.39 1lpbB1 SER 18 HB2 -0.04 0.16 -0.17 -0.04 3.95 3.86 1lpbB1 SER 18 HB3 -0.65 -0.05 -0.11 -0.04 3.93 3.08 1lpbB1 GLY 19 H -0.32 0.28 0.09 -0.55 8.43 7.94 1lpbB1 GLY 19 HA2 -0.09 -0.01 0.42 -0.51 4.01 3.83 1lpbB1 GLY 19 HA3 -0.01 0.01 0.53 -0.51 4.01 4.02 1lpbB1 ILE 20 H -0.08 0.42 -0.04 -0.55 8.25 7.99 1lpbB1 ILE 20 HA -0.03 0.09 0.38 -0.75 4.18 3.86 1lpbB1 ILE 20 HB -0.06 -0.13 0.07 -0.04 1.89 1.73 1lpbB1 ILE 20 HG12 -0.09 0.24 -0.35 -0.04 1.49 1.24 1lpbB1 ILE 20 HG13 -0.09 -0.51 -0.30 -0.04 1.21 0.28 1lpbB1 ILE 20 HG23 -0.06 0.06 -0.11 -0.04 0.93 0.78 1lpbB1 ILE 20 HD13 -0.12 0.02 -0.07 -0.04 0.88 0.68 1lpbB1 THR 21 H -0.03 0.19 0.07 -0.55 8.28 7.95 1lpbB1 THR 21 HA -0.03 0.07 0.36 -0.75 4.39 4.04 1lpbB1 THR 21 HB -0.03 0.02 0.06 -0.04 4.32 4.33 1lpbB1 THR 21 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 1lpbB1 GLU 22 H -0.06 0.08 -0.26 -0.55 8.60 7.81 1lpbB1 GLU 22 HA -0.05 0.10 0.53 -0.75 4.29 4.11 1lpbB1 GLU 22 HB2 -0.09 0.05 -0.13 -0.04 2.09 1.88 1lpbB1 GLU 22 HB3 -0.10 -0.07 -0.08 -0.04 1.99 1.70 1lpbB1 GLU 22 HG2 -0.04 0.32 -0.05 -0.04 2.34 2.53 1lpbB1 GLU 22 HG3 -0.04 -0.07 -0.10 -0.04 2.34 2.10 1lpbB1 ARG 23 H -0.09 0.09 -0.58 -0.55 8.46 7.33 1lpbB1 ARG 23 HA -0.11 0.06 0.66 -0.75 4.34 4.19 1lpbB1 ARG 23 HB2 -0.12 0.10 0.10 -0.04 1.90 1.93 1lpbB1 ARG 23 HB3 -0.16 0.01 0.14 -0.04 1.80 1.75 1lpbB1 ARG 23 HG2 -0.21 -0.01 -0.46 -0.04 1.67 0.94 1lpbB1 ARG 23 HG3 -0.14 -0.16 -0.22 -0.04 1.67 1.10 1lpbB1 ARG 23 HD2 -0.19 -0.06 -0.06 -0.04 3.22 2.87 1lpbB1 ARG 23 HD3 -0.11 0.29 -0.03 -0.04 3.22 3.32 1lpbB1 PRO 24 HA -0.09 -0.03 0.65 -0.51 4.44 4.47 1lpbB1 PRO 24 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.21 1lpbB1 PRO 24 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1lpbB1 PRO 24 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.01 1lpbB1 PRO 24 HG3 -0.04 0.22 0.02 -0.04 2.03 2.19 1lpbB1 PRO 24 HD2 -0.05 -0.04 0.17 -0.04 3.68 3.71 1lpbB1 PRO 24 HD3 -0.06 0.23 -0.28 -0.04 3.65 3.50 1lpbB1 LEU 25 H -0.06 0.10 0.07 -0.55 8.37 7.93 1lpbB1 LEU 25 HA 0.00 0.02 0.39 -0.75 4.35 4.00 1lpbB1 LEU 25 HB2 -0.04 0.04 0.03 -0.04 1.64 1.62 1lpbB1 LEU 25 HB3 0.00 0.00 -0.02 -0.04 1.64 1.59 1lpbB1 LEU 25 HG -0.02 0.01 0.10 -0.04 1.64 1.69 1lpbB1 LEU 25 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1lpbB1 LEU 25 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1lpbB1 HIS 26 H 0.12 0.09 0.09 -0.55 8.41 8.16 1lpbB1 HIS 26 HA 0.03 0.23 0.72 -0.75 4.63 4.86 1lpbB1 HIS 26 HB2 0.02 -0.09 0.21 -0.04 3.26 3.37 1lpbB1 HIS 26 HB3 0.03 0.04 0.10 -0.04 3.20 3.33 1lpbB1 HIS 26 HD2 0.02 -0.10 0.04 -0.04 6.97 6.89 1lpbB1 HIS 26 HE1 0.03 0.01 -0.06 -0.04 7.75 7.69 1lpbB1 ILE 27 H 0.00 0.40 -0.13 -0.55 8.25 7.97 1lpbB1 ILE 27 HA 0.05 0.13 0.85 -0.75 4.18 4.46 1lpbB1 ILE 27 HB -0.03 0.09 -0.07 -0.04 1.89 1.84 1lpbB1 ILE 27 HG12 -0.02 0.01 -0.33 -0.04 1.49 1.12 1lpbB1 ILE 27 HG13 -0.03 -0.06 -0.18 -0.04 1.21 0.90 1lpbB1 ILE 27 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.81 1lpbB1 ILE 27 HD13 0.04 0.02 -0.34 -0.04 0.88 0.56 1lpbB1 LEU 28 H 0.06 0.11 0.11 -0.55 8.37 8.10 1lpbB1 LEU 28 HA 0.01 0.25 0.72 -0.75 4.35 4.57 1lpbB1 LEU 28 HB2 0.08 -0.08 -0.00 -0.04 1.64 1.59 1lpbB1 LEU 28 HB3 0.06 0.11 -0.04 -0.04 1.64 1.73 1lpbB1 LEU 28 HG 0.06 -0.01 -0.24 -0.04 1.64 1.41 1lpbB1 LEU 28 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.76 1lpbB1 LEU 28 HD23 0.04 0.05 -0.29 -0.04 0.89 0.65 1lpbB1 PRO 29 HA -0.13 0.01 0.45 -0.51 4.44 4.25 1lpbB1 PRO 29 HB2 -0.28 0.05 -0.11 -0.04 2.28 1.90 1lpbB1 PRO 29 HB3 -0.22 0.17 -0.30 -0.04 2.02 1.63 1lpbB1 PRO 29 HG2 -0.40 0.04 -0.04 -0.04 2.03 1.58 1lpbB1 PRO 29 HG3 -0.44 0.06 -0.03 -0.04 2.03 1.58 1lpbB1 PRO 29 HD2 -0.04 0.07 0.10 -0.04 3.68 3.76 1lpbB1 PRO 29 HD3 -0.11 0.22 0.06 -0.04 3.65 3.78 1lpbB1 TRP 30 H -0.04 0.06 0.08 -0.55 7.97 7.53 1lpbB1 TRP 30 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.15 1lpbB1 TRP 30 HA -0.05 0.09 0.42 -0.75 4.62 4.33 1lpbB1 TRP 30 HB2 -0.05 0.00 0.01 -0.04 3.23 3.16 1lpbB1 TRP 30 HB3 -0.06 -0.09 0.06 -0.04 3.23 3.10 1lpbB1 TRP 30 HD1 -0.01 0.07 -0.09 -0.04 7.22 7.15 1lpbB1 TRP 30 HE3 0.02 -0.02 -0.18 -0.04 7.59 7.37 1lpbB1 TRP 30 HZ2 0.02 -0.06 -0.00 -0.04 7.44 7.36 1lpbB1 TRP 30 HZ3 0.02 0.40 0.06 -0.04 7.13 7.56 1lpbB1 TRP 30 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 1lpbB1 SER 30 H 0.03 0.07 0.12 -0.55 8.46 8.14 1lpbB1 SER 30 HA -0.54 0.25 0.35 -0.75 4.49 3.80 1lpbB1 SER 30 HB2 -0.07 0.09 0.13 -0.04 3.95 4.06 1lpbB1 SER 30 HB3 -0.12 -0.16 0.09 -0.04 3.93 3.70 1lpbB1 PRO 31 HA -0.16 0.08 0.40 -0.51 4.44 4.26 1lpbB1 PRO 31 HB2 -0.17 -0.02 0.09 -0.04 2.28 2.14 1lpbB1 PRO 31 HB3 -0.13 0.08 0.08 -0.04 2.02 2.01 1lpbB1 PRO 31 HG2 -0.31 0.06 0.09 -0.04 2.03 1.83 1lpbB1 PRO 31 HG3 -0.33 0.12 0.07 -0.04 2.03 1.85 1lpbB1 PRO 31 HD2 -0.86 0.06 0.22 -0.04 3.68 3.06 1lpbB1 PRO 31 HD3 -1.31 0.29 0.16 -0.04 3.65 2.75 1lpbB1 LYS 32 H -0.15 0.12 -0.22 -0.55 8.42 7.63 1lpbB1 LYS 32 HA -0.05 0.11 0.32 -0.75 4.32 3.95 1lpbB1 LYS 32 HB2 -0.05 0.07 -0.01 -0.04 1.87 1.84 1lpbB1 LYS 32 HB3 -0.05 0.02 0.06 -0.04 1.79 1.77 1lpbB1 LYS 32 HG2 -0.10 -0.16 -0.00 -0.04 1.46 1.15 1lpbB1 LYS 32 HG3 -0.09 0.07 -0.11 -0.04 1.46 1.30 1lpbB1 LYS 32 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1lpbB1 LYS 32 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 1lpbB1 LYS 32 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 1lpbB1 LYS 32 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 1lpbB1 ASP 33 H -0.06 0.03 -0.40 -0.55 8.40 7.42 1lpbB1 ASP 33 HA -0.04 0.12 0.44 -0.75 4.63 4.39 1lpbB1 ASP 33 HB2 0.05 0.01 0.04 -0.04 2.71 2.77 1lpbB1 ASP 33 HB3 -0.13 0.09 -0.07 -0.04 2.70 2.54 1lpbB1 VAL 34 H 0.10 0.54 -0.16 -0.55 8.24 8.16 1lpbB1 VAL 34 HA 0.29 0.01 0.05 -0.75 4.13 3.72 1lpbB1 VAL 34 HB 0.02 0.00 -0.00 -0.04 2.12 2.11 1lpbB1 VAL 34 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.97 1lpbB1 VAL 34 HG23 0.10 0.04 -0.11 -0.04 0.95 0.95 1lpbB1 ASN 35 H 0.02 0.46 -0.33 -0.55 8.53 8.14 1lpbB1 ASN 35 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 1lpbB1 ASN 35 HD22 0.00 -0.06 0.00 -0.04 7.74 7.64 1lpbB1 ASN 35 HA -0.01 0.06 0.26 -0.75 4.76 4.32 1lpbB1 ASN 35 HB2 0.02 0.25 -0.28 -0.04 2.88 2.84 1lpbB1 ASN 35 HB3 0.04 -0.05 -0.01 -0.04 2.79 2.73 1lpbB1 THR 36 H -0.03 0.08 -0.04 -0.55 8.28 7.74 1lpbB1 THR 36 HA -0.04 0.24 0.63 -0.75 4.39 4.46 1lpbB1 THR 36 HB -0.13 -0.03 0.07 -0.04 4.32 4.19 1lpbB1 THR 36 HG23 -0.45 0.00 -0.15 -0.04 1.22 0.58 1lpbB1 ARG 37 H -0.21 0.69 0.44 -0.55 8.46 8.83 1lpbB1 ARG 37 HA -0.17 0.19 0.92 -0.75 4.34 4.52 1lpbB1 ARG 37 HB2 -0.15 -0.14 0.05 -0.04 1.90 1.62 1lpbB1 ARG 37 HB3 -0.09 0.02 0.03 -0.04 1.80 1.73 1lpbB1 ARG 37 HG2 -0.05 0.09 -0.40 -0.04 1.67 1.26 1lpbB1 ARG 37 HG3 -0.06 0.10 -0.03 -0.04 1.67 1.64 1lpbB1 ARG 37 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.12 1lpbB1 ARG 37 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 1lpbB1 PHE 38 H 0.01 0.30 0.16 -0.55 8.34 8.26 1lpbB1 PHE 38 HA -0.10 0.21 0.94 -0.75 4.62 4.92 1lpbB1 PHE 38 HB2 -0.07 0.11 0.05 -0.04 3.15 3.21 1lpbB1 PHE 38 HB3 -0.22 0.01 -0.06 -0.04 3.06 2.74 1lpbB1 PHE 38 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.14 1lpbB1 PHE 38 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 1lpbB1 PHE 38 HZ -0.04 0.04 -0.40 -0.04 7.32 6.89 1lpbB1 LEU 39 H -0.07 0.67 0.26 -0.55 8.37 8.68 1lpbB1 LEU 39 HA -0.15 0.14 0.88 -0.75 4.35 4.47 1lpbB1 LEU 39 HB2 -0.30 -0.03 0.18 -0.04 1.64 1.46 1lpbB1 LEU 39 HB3 -1.01 0.01 -0.04 -0.04 1.64 0.56 1lpbB1 LEU 39 HG -0.32 0.08 -0.08 -0.04 1.64 1.29 1lpbB1 LEU 39 HD13 -0.74 -0.01 -0.13 -0.04 0.93 0.01 1lpbB1 LEU 39 HD23 -0.56 0.00 -0.22 -0.04 0.89 0.07 1lpbB1 LEU 40 H 0.02 0.65 0.22 -0.55 8.37 8.70 1lpbB1 LEU 40 HA 0.06 0.29 0.95 -0.75 4.35 4.91 1lpbB1 LEU 40 HB2 0.10 -0.07 0.01 -0.04 1.64 1.65 1lpbB1 LEU 40 HB3 0.07 0.06 0.20 -0.04 1.64 1.93 1lpbB1 LEU 40 HG 0.07 -0.03 -0.32 -0.04 1.64 1.33 1lpbB1 LEU 40 HD13 0.09 0.04 -0.04 -0.04 0.93 0.98 1lpbB1 LEU 40 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.91 1lpbB1 TYR 41 H 0.22 0.83 0.49 -0.55 8.29 9.28 1lpbB1 TYR 41 HA 0.12 0.29 0.86 -0.75 4.56 5.09 1lpbB1 TYR 41 HB2 0.19 -0.03 0.10 -0.04 3.06 3.28 1lpbB1 TYR 41 HB3 0.41 0.06 -0.00 -0.04 2.98 3.41 1lpbB1 TYR 41 HD2 0.11 0.08 -0.21 -0.04 7.15 7.08 1lpbB1 TYR 41 HE2 0.07 -0.01 -0.34 -0.04 6.85 6.53 1lpbB1 THR 42 H 0.07 0.56 0.04 -0.55 8.28 8.40 1lpbB1 THR 42 HA 0.06 0.34 0.76 -0.75 4.39 4.80 1lpbB1 THR 42 HB -0.08 0.03 0.24 -0.04 4.32 4.47 1lpbB1 THR 42 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 1lpbB1 ASN 43 H -0.28 0.25 0.22 -0.55 8.53 8.18 1lpbB1 ASN 43 HD21 0.22 0.63 0.42 -0.04 7.03 8.25 1lpbB1 ASN 43 HD22 0.04 0.05 0.17 -0.04 7.74 7.96 1lpbB1 ASN 43 HA -0.81 0.15 0.53 -0.75 4.76 3.88 1lpbB1 ASN 43 HB2 -0.13 -0.04 0.13 -0.04 2.88 2.80 1lpbB1 ASN 43 HB3 -0.14 0.09 0.14 -0.04 2.79 2.83 1lpbB1 GLU 44 H -0.17 -0.01 -0.15 -0.55 8.60 7.72 1lpbB1 GLU 44 HA -0.08 0.12 0.44 -0.75 4.29 4.01 1lpbB1 GLU 44 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.99 1lpbB1 GLU 44 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.93 1lpbB1 GLU 44 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 1lpbB1 GLU 44 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 1lpbB1 ASN 45 H -0.13 -0.10 -0.42 -0.55 8.53 7.33 1lpbB1 ASN 45 HD21 -0.02 -0.00 0.06 -0.04 7.03 7.02 1lpbB1 ASN 45 HD22 -0.05 0.64 0.32 -0.04 7.74 8.61 1lpbB1 ASN 45 HA -0.03 0.19 0.79 -0.75 4.76 4.95 1lpbB1 ASN 45 HB2 -0.01 0.05 0.20 -0.04 2.88 3.08 1lpbB1 ASN 45 HB3 -0.03 0.04 -0.04 -0.04 2.79 2.73 1lpbB1 PRO 46 HA 0.18 0.08 0.58 -0.51 4.44 4.76 1lpbB1 PRO 46 HB2 0.12 -0.02 -0.01 -0.04 2.28 2.33 1lpbB1 PRO 46 HB3 -0.19 0.08 0.11 -0.04 2.02 1.98 1lpbB1 PRO 46 HG2 0.01 -0.08 0.02 -0.04 2.03 1.94 1lpbB1 PRO 46 HG3 -0.04 0.09 0.04 -0.04 2.03 2.07 1lpbB1 PRO 46 HD2 -0.06 0.16 -0.18 -0.04 3.68 3.56 1lpbB1 PRO 46 HD3 -0.21 0.38 -0.35 -0.04 3.65 3.43 1lpbB1 ASN 47 H 0.11 0.05 -0.21 -0.55 8.53 7.93 1lpbB1 ASN 47 HD21 0.05 0.03 -0.08 -0.04 7.03 6.99 1lpbB1 ASN 47 HD22 0.04 -0.00 -0.05 -0.04 7.74 7.69 1lpbB1 ASN 47 HA 0.22 0.26 1.00 -0.75 4.76 5.49 1lpbB1 ASN 47 HB2 0.06 -0.00 -0.01 -0.04 2.88 2.89 1lpbB1 ASN 47 HB3 0.08 -0.02 0.08 -0.04 2.79 2.88 1lpbB1 ASN 48 H 0.11 0.08 -0.10 -0.55 8.53 8.08 1lpbB1 ASN 48 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.87 1lpbB1 ASN 48 HD22 -0.16 0.01 0.04 -0.04 7.74 7.59 1lpbB1 ASN 48 HA -0.07 0.15 0.96 -0.75 4.76 5.03 1lpbB1 ASN 48 HB2 -0.05 -0.03 0.08 -0.04 2.88 2.84 1lpbB1 ASN 48 HB3 -0.14 0.07 -0.03 -0.04 2.79 2.65 1lpbB1 PHE 49 H -0.44 0.08 0.08 -0.55 8.34 7.51 1lpbB1 PHE 49 HA -0.60 0.51 0.86 -0.75 4.62 4.62 1lpbB1 PHE 49 HB2 -0.44 -0.06 -0.19 -0.04 3.15 2.42 1lpbB1 PHE 49 HB3 -1.10 0.01 -0.13 -0.04 3.06 1.80 1lpbB1 PHE 49 HD2 -0.05 0.01 -0.28 -0.04 7.28 6.92 1lpbB1 PHE 49 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1lpbB1 PHE 49 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.22 1lpbB1 GLN 50 H -0.01 0.70 0.34 -0.55 8.47 8.95 1lpbB1 GLN 50 HE21 0.01 0.08 0.02 -0.04 6.97 7.04 1lpbB1 GLN 50 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1lpbB1 GLN 50 HA 0.06 0.14 0.86 -0.75 4.36 4.66 1lpbB1 GLN 50 HB2 0.05 -0.08 0.18 -0.04 2.15 2.26 1lpbB1 GLN 50 HB3 0.05 0.04 0.01 -0.04 2.02 2.09 1lpbB1 GLN 50 HG2 -0.00 0.04 -0.02 -0.04 2.40 2.37 1lpbB1 GLN 50 HG3 -0.01 0.11 -0.02 -0.04 2.39 2.42 1lpbB1 GLU 51 H 0.17 0.19 0.07 -0.55 8.60 8.49 1lpbB1 GLU 51 HA 0.07 0.20 0.86 -0.75 4.29 4.67 1lpbB1 GLU 51 HB2 0.20 -0.04 0.10 -0.04 2.09 2.31 1lpbB1 GLU 51 HB3 0.12 -0.03 0.19 -0.04 1.99 2.24 1lpbB1 GLU 51 HG2 0.08 0.05 -0.16 -0.04 2.34 2.27 1lpbB1 GLU 51 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1lpbB1 VAL 52 H 0.14 0.45 0.35 -0.55 8.24 8.62 1lpbB1 VAL 52 HA 0.12 0.16 0.78 -0.75 4.13 4.43 1lpbB1 VAL 52 HB 0.15 -0.09 0.04 -0.04 2.12 2.18 1lpbB1 VAL 52 HG13 0.11 0.06 -0.18 -0.04 0.97 0.92 1lpbB1 VAL 52 HG23 0.27 0.00 -0.16 -0.04 0.95 1.03 1lpbB1 ALA 53 H 0.15 0.25 0.22 -0.55 8.40 8.47 1lpbB1 ALA 53 HA 0.43 0.13 0.53 -0.75 4.34 4.66 1lpbB1 ALA 53 HB3 0.13 0.03 -0.09 -0.04 1.41 1.44 1lpbB1 ALA 54 H 0.15 0.19 0.06 -0.55 8.40 8.26 1lpbB1 ALA 54 HA -0.83 0.10 0.36 -0.75 4.34 3.21 1lpbB1 ALA 54 HB3 -0.23 0.02 0.11 -0.04 1.41 1.28 1lpbB1 ASP 55 H -0.34 0.68 0.40 -0.55 8.40 8.60 1lpbB1 ASP 55 HA -0.36 0.12 0.58 -0.75 4.63 4.22 1lpbB1 ASP 55 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.68 1lpbB1 ASP 55 HB3 -0.13 0.15 -0.19 -0.04 2.70 2.48 1lpbB1 SER 56 H 0.23 0.24 0.11 -0.55 8.46 8.50 1lpbB1 SER 56 HA 0.39 0.09 0.35 -0.75 4.49 4.56 1lpbB1 SER 56 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 1lpbB1 SER 56 HB3 0.05 0.10 0.06 -0.04 3.93 4.11 1lpbB1 SER 57 H 0.06 0.07 -0.27 -0.55 8.46 7.78 1lpbB1 SER 57 HA 0.06 0.11 0.35 -0.75 4.49 4.26 1lpbB1 SER 57 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 1lpbB1 SER 57 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1lpbB1 SER 58 H 0.05 0.31 -0.20 -0.55 8.46 8.07 1lpbB1 SER 58 HA 0.05 0.08 0.38 -0.75 4.49 4.25 1lpbB1 SER 58 HB2 0.03 0.18 0.29 -0.04 3.95 4.41 1lpbB1 SER 58 HB3 0.06 -0.11 0.17 -0.04 3.93 4.02 1lpbB1 ILE 59 H 0.06 0.32 0.05 -0.55 8.25 8.13 1lpbB1 ILE 59 HA -0.11 -0.04 0.28 -0.75 4.18 3.56 1lpbB1 ILE 59 HB 0.05 0.02 0.05 -0.04 1.89 1.97 1lpbB1 ILE 59 HG12 0.05 0.01 0.04 -0.04 1.49 1.56 1lpbB1 ILE 59 HG13 -0.07 0.01 -0.08 -0.04 1.21 1.04 1lpbB1 ILE 59 HG23 -1.04 0.02 -0.13 -0.04 0.93 -0.27 1lpbB1 ILE 59 HD13 -0.51 -0.02 -0.07 -0.04 0.88 0.24 1lpbB1 SER 60 H 0.10 0.45 -0.29 -0.55 8.46 8.18 1lpbB1 SER 60 HA 0.06 0.06 0.34 -0.75 4.49 4.18 1lpbB1 SER 60 HB2 0.08 -0.02 0.12 -0.04 3.95 4.08 1lpbB1 SER 60 HB3 0.08 -0.06 -0.00 -0.04 3.93 3.91 1lpbB1 GLY 61 H 0.05 0.59 0.01 -0.55 8.43 8.54 1lpbB1 GLY 61 HA2 0.03 -0.03 0.46 -0.51 4.01 3.96 1lpbB1 GLY 61 HA3 0.03 -0.06 0.39 -0.51 4.01 3.86 1lpbB1 SER 62 H 0.04 0.42 -0.33 -0.55 8.46 8.04 1lpbB1 SER 62 HA 0.03 0.06 0.53 -0.75 4.49 4.36 1lpbB1 SER 62 HB2 0.07 -0.24 0.11 -0.04 3.95 3.85 1lpbB1 SER 62 HB3 0.06 0.00 0.01 -0.04 3.93 3.96 1lpbB1 ASN 63 H 0.05 0.05 0.09 -0.55 8.53 8.18 1lpbB1 ASN 63 HD21 -0.02 0.06 -0.10 -0.04 7.03 6.93 1lpbB1 ASN 63 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1lpbB1 ASN 63 HA 0.02 0.20 0.42 -0.75 4.76 4.64 1lpbB1 ASN 63 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 1lpbB1 ASN 63 HB3 -0.01 -0.09 0.05 -0.04 2.79 2.69 1lpbB1 PHE 64 H 0.15 0.05 -0.40 -0.55 8.34 7.59 1lpbB1 PHE 64 HA -0.06 -0.04 0.39 -0.75 4.62 4.15 1lpbB1 PHE 64 HB2 -0.06 -0.09 0.03 -0.04 3.15 2.99 1lpbB1 PHE 64 HB3 -0.14 0.18 0.05 -0.04 3.06 3.11 1lpbB1 PHE 64 HD2 -0.20 -0.04 -0.30 -0.04 7.28 6.69 1lpbB1 PHE 64 HE2 -0.38 -0.02 -0.17 -0.04 7.38 6.77 1lpbB1 PHE 64 HZ -0.81 0.03 -0.12 -0.04 7.32 6.39 1lpbB1 LYS 65 H -0.45 0.13 0.19 -0.55 8.42 7.74 1lpbB1 LYS 65 HA -0.08 0.18 0.89 -0.75 4.32 4.56 1lpbB1 LYS 65 HB2 -0.15 -0.01 0.12 -0.04 1.87 1.78 1lpbB1 LYS 65 HB3 -0.09 -0.11 -0.01 -0.04 1.79 1.55 1lpbB1 LYS 65 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.41 1lpbB1 LYS 65 HG3 -0.06 0.22 -0.17 -0.04 1.46 1.40 1lpbB1 LYS 65 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.53 1lpbB1 LYS 65 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1lpbB1 LYS 65 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1lpbB1 LYS 65 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1lpbB1 THR 66 H -0.05 0.23 0.07 -0.55 8.28 7.98 1lpbB1 THR 66 HA -0.25 0.15 0.42 -0.75 4.39 3.96 1lpbB1 THR 66 HB -0.01 -0.00 0.09 -0.04 4.32 4.36 1lpbB1 THR 66 HG23 0.12 0.01 -0.05 -0.04 1.22 1.26 1lpbB1 ASN 67 H -0.04 0.00 -0.62 -0.55 8.53 7.32 1lpbB1 ASN 67 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1lpbB1 ASN 67 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1lpbB1 ASN 67 HA 0.09 0.23 0.70 -0.75 4.76 5.03 1lpbB1 ASN 67 HB2 0.03 0.01 0.15 -0.04 2.88 3.03 1lpbB1 ASN 67 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 1lpbB1 ARG 68 H 0.02 0.33 -0.24 -0.55 8.46 8.01 1lpbB1 ARG 68 HA 0.04 0.13 0.68 -0.75 4.34 4.44 1lpbB1 ARG 68 HB2 0.02 0.14 0.12 -0.04 1.90 2.14 1lpbB1 ARG 68 HB3 -0.00 -0.00 -0.14 -0.04 1.80 1.62 1lpbB1 ARG 68 HG2 -0.14 0.08 -0.02 -0.04 1.67 1.54 1lpbB1 ARG 68 HG3 -0.09 0.05 -0.12 -0.04 1.67 1.47 1lpbB1 ARG 68 HD2 -0.01 -0.07 -0.44 -0.04 3.22 2.66 1lpbB1 ARG 68 HD3 -0.04 -0.01 -0.15 -0.04 3.22 2.97 1lpbB1 LYS 69 H 0.06 0.11 0.17 -0.55 8.42 8.20 1lpbB1 LYS 69 HA 0.12 0.15 0.54 -0.75 4.32 4.38 1lpbB1 LYS 69 HB2 0.08 -0.05 0.15 -0.04 1.87 2.01 1lpbB1 LYS 69 HB3 0.11 0.01 -0.04 -0.04 1.79 1.83 1lpbB1 LYS 69 HG2 0.07 0.18 0.09 -0.04 1.46 1.76 1lpbB1 LYS 69 HG3 0.05 -0.06 0.08 -0.04 1.46 1.49 1lpbB1 LYS 69 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1lpbB1 LYS 69 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 1lpbB1 LYS 69 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1lpbB1 LYS 69 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1lpbB1 THR 70 H 0.19 0.69 0.35 -0.55 8.28 8.96 1lpbB1 THR 70 HA -0.01 0.21 1.00 -0.75 4.39 4.84 1lpbB1 THR 70 HB 0.35 -0.04 0.07 -0.04 4.32 4.67 1lpbB1 THR 70 HG23 -0.19 -0.02 -0.15 -0.04 1.22 0.82 1lpbB1 ARG 71 H -0.06 0.60 0.30 -0.55 8.46 8.75 1lpbB1 ARG 71 HA 0.12 0.49 1.15 -0.75 4.34 5.35 1lpbB1 ARG 71 HB2 0.01 -0.09 0.09 -0.04 1.90 1.86 1lpbB1 ARG 71 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 1lpbB1 ARG 71 HG2 0.22 0.11 -0.22 -0.04 1.67 1.75 1lpbB1 ARG 71 HG3 0.12 -0.03 -0.28 -0.04 1.67 1.44 1lpbB1 ARG 71 HD2 0.17 -0.05 -0.13 -0.04 3.22 3.17 1lpbB1 ARG 71 HD3 0.44 0.00 -0.11 -0.04 3.22 3.50 1lpbB1 PHE 72 H 0.26 0.72 0.47 -0.55 8.34 9.24 1lpbB1 PHE 72 HA 0.01 0.30 0.95 -0.75 4.62 5.12 1lpbB1 PHE 72 HB2 -0.00 -0.05 0.15 -0.04 3.15 3.21 1lpbB1 PHE 72 HB3 0.01 -0.04 -0.00 -0.04 3.06 2.98 1lpbB1 PHE 72 HD2 0.08 0.04 -0.12 -0.04 7.28 7.24 1lpbB1 PHE 72 HE2 -0.29 -0.01 -0.14 -0.04 7.38 6.90 1lpbB1 PHE 72 HZ 0.38 0.01 -0.17 -0.04 7.32 7.50 1lpbB1 ILE 73 H 0.06 0.54 0.40 -0.55 8.25 8.70 1lpbB1 ILE 73 HA -0.03 0.30 0.98 -0.75 4.18 4.68 1lpbB1 ILE 73 HB -0.14 -0.10 0.15 -0.04 1.89 1.75 1lpbB1 ILE 73 HG12 -0.09 0.06 -0.17 -0.04 1.49 1.24 1lpbB1 ILE 73 HG13 -0.07 0.03 -0.53 -0.04 1.21 0.60 1lpbB1 ILE 73 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 1lpbB1 ILE 73 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.58 1lpbB1 ILE 74 H 0.02 0.73 0.37 -0.55 8.25 8.81 1lpbB1 ILE 74 HA -0.03 0.18 1.05 -0.75 4.18 4.63 1lpbB1 ILE 74 HB -0.03 -0.02 0.19 -0.04 1.89 1.99 1lpbB1 ILE 74 HG12 -0.06 0.00 -0.09 -0.04 1.49 1.31 1lpbB1 ILE 74 HG13 0.00 -0.03 -0.26 -0.04 1.21 0.89 1lpbB1 ILE 74 HG23 -0.13 0.06 -0.04 -0.04 0.93 0.77 1lpbB1 ILE 74 HD13 -0.12 0.01 -0.16 -0.04 0.88 0.57 1lpbB1 HIS 75 H -0.16 0.25 0.15 -0.55 8.41 8.12 1lpbB1 HIS 75 HA 0.44 0.08 0.59 -0.75 4.63 4.99 1lpbB1 HIS 75 HB2 0.21 -0.11 0.07 -0.04 3.26 3.39 1lpbB1 HIS 75 HB3 -0.07 0.02 -0.03 -0.04 3.20 3.08 1lpbB1 HIS 75 HD2 -0.11 0.07 -0.23 -0.04 6.97 6.66 1lpbB1 HIS 75 HE1 -1.72 0.02 -0.32 -0.04 7.75 5.68 1lpbB1 GLY 76 H 0.56 0.07 0.10 -0.55 8.43 8.61 1lpbB1 GLY 76 HA2 0.51 0.14 0.98 -0.51 4.01 5.13 1lpbB1 GLY 76 HA3 0.34 -0.03 0.49 -0.51 4.01 4.29 1lpbB1 PHE 77 H 0.40 0.03 0.23 -0.55 8.34 8.45 1lpbB1 PHE 77 HA -0.04 0.13 0.52 -0.75 4.62 4.47 1lpbB1 PHE 77 HB2 0.21 -0.02 0.22 -0.04 3.15 3.53 1lpbB1 PHE 77 HB3 0.05 -0.01 0.18 -0.04 3.06 3.25 1lpbB1 PHE 77 HD2 -0.01 -0.00 0.11 -0.04 7.28 7.34 1lpbB1 PHE 77 HE2 0.01 0.06 -0.03 -0.04 7.38 7.37 1lpbB1 PHE 77 HZ 0.08 -0.05 0.12 -0.04 7.32 7.43 1lpbB1 ILE 78 H -0.52 0.53 0.19 -0.55 8.25 7.90 1lpbB1 ILE 78 HA -0.42 0.04 0.29 -0.75 4.18 3.33 1lpbB1 ILE 78 HB -0.22 0.14 -0.03 -0.04 1.89 1.74 1lpbB1 ILE 78 HG12 -0.56 0.01 0.06 -0.04 1.49 0.96 1lpbB1 ILE 78 HG13 -1.65 -0.03 -0.04 -0.04 1.21 -0.56 1lpbB1 ILE 78 HG23 -0.12 -0.01 -0.00 -0.04 0.93 0.75 1lpbB1 ILE 78 HD13 -0.24 0.00 -0.05 -0.04 0.88 0.55 1lpbB1 ASP 79 H -0.13 0.32 -0.90 -0.55 8.40 7.14 1lpbB1 ASP 79 HA -0.12 0.10 0.55 -0.75 4.63 4.40 1lpbB1 ASP 79 HB2 0.04 0.04 -0.05 -0.04 2.71 2.70 1lpbB1 ASP 79 HB3 -0.28 -0.01 0.01 -0.04 2.70 2.38 1lpbB1 LYS 80 H -0.33 0.17 0.22 -0.55 8.42 7.93 1lpbB1 LYS 80 HA -0.72 0.10 0.77 -0.75 4.32 3.72 1lpbB1 LYS 80 HB2 -0.18 -0.09 0.14 -0.04 1.87 1.70 1lpbB1 LYS 80 HB3 -0.24 0.15 0.03 -0.04 1.79 1.69 1lpbB1 LYS 80 HG2 -0.12 0.16 -0.05 -0.04 1.46 1.41 1lpbB1 LYS 80 HG3 -0.13 -0.07 0.07 -0.04 1.46 1.28 1lpbB1 LYS 80 HD2 -0.08 -0.12 -0.25 -0.04 1.69 1.20 1lpbB1 LYS 80 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.50 1lpbB1 LYS 80 HE2 -0.05 0.06 -0.06 -0.04 2.99 2.90 1lpbB1 LYS 80 HE3 -0.08 0.06 -0.04 -0.04 2.99 2.90 1lpbB1 GLY 81 H -0.10 0.11 0.21 -0.55 8.43 8.11 1lpbB1 GLY 81 HA2 -0.06 0.14 0.44 -0.51 4.01 4.02 1lpbB1 GLY 81 HA3 -0.06 0.10 0.16 -0.51 4.01 3.70 1lpbB1 GLU 82 H -0.14 -0.04 -0.46 -0.55 8.60 7.41 1lpbB1 GLU 82 HA -0.03 0.24 0.69 -0.75 4.29 4.44 1lpbB1 GLU 82 HB2 -0.04 -0.05 -0.04 -0.04 2.09 1.92 1lpbB1 GLU 82 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 1lpbB1 GLU 82 HG2 0.15 0.06 -0.01 -0.04 2.34 2.50 1lpbB1 GLU 82 HG3 -0.05 0.06 -0.11 -0.04 2.34 2.20 1lpbB1 GLU 83 H -0.21 0.29 -0.39 -0.55 8.60 7.75 1lpbB1 GLU 83 HA 0.02 0.06 0.52 -0.75 4.29 4.14 1lpbB1 GLU 83 HB2 -0.35 0.24 0.18 -0.04 2.09 2.13 1lpbB1 GLU 83 HB3 -0.26 -0.14 -0.04 -0.04 1.99 1.50 1lpbB1 GLU 83 HG2 0.03 -0.07 0.13 -0.04 2.34 2.39 1lpbB1 GLU 83 HG3 0.16 0.03 0.08 -0.04 2.34 2.57 1lpbB1 ASN 84 H 0.10 0.15 0.16 -0.55 8.53 8.40 1lpbB1 ASN 84 HD21 0.05 0.04 0.01 -0.04 7.03 7.09 1lpbB1 ASN 84 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1lpbB1 ASN 84 HA -0.01 0.15 0.28 -0.75 4.76 4.43 1lpbB1 ASN 84 HB2 0.16 -0.05 0.12 -0.04 2.88 3.07 1lpbB1 ASN 84 HB3 0.09 0.06 -0.01 -0.04 2.79 2.89 1lpbB1 TRP 85 H 0.17 0.05 -0.27 -0.55 7.97 7.36 1lpbB1 TRP 85 HE1 -0.24 -0.02 -0.02 -0.04 10.20 9.88 1lpbB1 TRP 85 HA -0.07 0.11 0.20 -0.75 4.62 4.10 1lpbB1 TRP 85 HB2 -0.33 0.06 -0.02 -0.04 3.23 2.90 1lpbB1 TRP 85 HB3 -0.14 -0.01 0.03 -0.04 3.23 3.07 1lpbB1 TRP 85 HD1 -0.22 -0.02 -0.02 -0.04 7.22 6.92 1lpbB1 TRP 85 HE3 -0.43 0.04 -0.42 -0.04 7.59 6.74 1lpbB1 TRP 85 HZ2 -0.10 -0.09 -0.03 -0.04 7.44 7.18 1lpbB1 TRP 85 HZ3 -0.27 0.05 -0.15 -0.04 7.13 6.72 1lpbB1 TRP 85 HH2 -0.14 0.03 -0.15 -0.04 7.19 6.89 1lpbB1 LEU 86 H -0.82 0.22 -0.45 -0.55 8.37 6.77 1lpbB1 LEU 86 HA -0.74 0.05 0.25 -0.75 4.35 3.15 1lpbB1 LEU 86 HB2 -0.57 0.19 0.10 -0.04 1.64 1.32 1lpbB1 LEU 86 HB3 -0.46 0.03 -0.01 -0.04 1.64 1.17 1lpbB1 LEU 86 HG -1.86 -0.04 -0.10 -0.04 1.64 -0.40 1lpbB1 LEU 86 HD13 -1.30 -0.05 -0.01 -0.04 0.93 -0.47 1lpbB1 LEU 86 HD23 -0.31 0.00 -0.01 -0.04 0.89 0.52 1lpbB1 ALA 87 H -0.26 0.31 -0.05 -0.55 8.40 7.85 1lpbB1 ALA 87 HA -0.43 0.02 0.32 -0.75 4.34 3.49 1lpbB1 ALA 87 HB3 -0.29 0.04 0.04 -0.04 1.41 1.16 1lpbB1 ASN 88 H -0.10 0.43 -0.61 -0.55 8.53 7.71 1lpbB1 ASN 88 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.00 1lpbB1 ASN 88 HD22 0.13 -0.09 -0.14 -0.04 7.74 7.60 1lpbB1 ASN 88 HA -0.04 0.01 0.35 -0.75 4.76 4.33 1lpbB1 ASN 88 HB2 0.05 0.27 -0.03 -0.04 2.88 3.13 1lpbB1 ASN 88 HB3 0.10 0.13 -0.05 -0.04 2.79 2.93 1lpbB1 VAL 89 H -0.06 0.56 -0.23 -0.55 8.24 7.96 1lpbB1 VAL 89 HA 0.01 0.07 0.57 -0.75 4.13 4.02 1lpbB1 VAL 89 HB -0.06 0.14 0.14 -0.04 2.12 2.29 1lpbB1 VAL 89 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 1lpbB1 VAL 89 HG23 0.20 0.04 0.00 -0.04 0.95 1.15 1lpbB1 CYS 90 H -0.23 0.29 -0.08 -0.55 8.50 7.93 1lpbB1 CYS 90 HA -0.45 0.03 0.30 -0.75 4.58 3.71 1lpbB1 CYS 90 HB2 -0.43 0.17 0.09 -0.04 2.97 2.76 1lpbB1 CYS 90 HB3 -0.60 -0.01 -0.08 -0.04 2.97 2.24 1lpbB1 LYS 91 H -0.27 0.58 -0.19 -0.55 8.42 7.98 1lpbB1 LYS 91 HA -0.03 0.05 0.41 -0.75 4.32 3.99 1lpbB1 LYS 91 HB2 -0.05 0.05 0.07 -0.04 1.87 1.89 1lpbB1 LYS 91 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1lpbB1 LYS 91 HG2 0.13 0.05 0.06 -0.04 1.46 1.65 1lpbB1 LYS 91 HG3 -0.14 0.15 0.09 -0.04 1.46 1.52 1lpbB1 LYS 91 HD2 -0.02 -0.08 -0.07 -0.04 1.69 1.48 1lpbB1 LYS 91 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.62 1lpbB1 LYS 91 HE2 0.03 0.34 0.17 -0.04 2.99 3.50 1lpbB1 LYS 91 HE3 -0.20 -0.06 -0.02 -0.04 2.99 2.66 1lpbB1 ASN 92 H -0.15 0.29 -0.53 -0.55 8.53 7.59 1lpbB1 ASN 92 HD21 0.06 -0.11 -0.07 -0.04 7.03 6.87 1lpbB1 ASN 92 HD22 0.02 0.26 0.03 -0.04 7.74 8.01 1lpbB1 ASN 92 HA -0.02 0.08 0.48 -0.75 4.76 4.54 1lpbB1 ASN 92 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 1lpbB1 ASN 92 HB3 -0.06 -0.00 -0.06 -0.04 2.79 2.63 1lpbB1 LEU 93 H -0.27 0.39 -0.23 -0.55 8.37 7.71 1lpbB1 LEU 93 HA -0.15 0.05 0.41 -0.75 4.35 3.91 1lpbB1 LEU 93 HB2 -0.45 0.14 0.13 -0.04 1.64 1.41 1lpbB1 LEU 93 HB3 -0.12 -0.05 -0.08 -0.04 1.64 1.35 1lpbB1 LEU 93 HG -0.17 0.22 -0.07 -0.04 1.64 1.58 1lpbB1 LEU 93 HD13 -0.06 -0.04 -0.17 -0.04 0.93 0.62 1lpbB1 LEU 93 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.55 1lpbB1 PHE 94 H -0.38 0.51 -0.24 -0.55 8.34 7.68 1lpbB1 PHE 94 HA 0.02 0.15 0.40 -0.75 4.62 4.43 1lpbB1 PHE 94 HB2 0.01 0.15 0.06 -0.04 3.15 3.33 1lpbB1 PHE 94 HB3 0.02 -0.05 0.10 -0.04 3.06 3.09 1lpbB1 PHE 94 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 1lpbB1 PHE 94 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 1lpbB1 PHE 94 HZ 0.10 -0.08 -0.50 -0.04 7.32 6.80 1lpbB1 LYS 95 H 0.06 0.20 -0.87 -0.55 8.42 7.25 1lpbB1 LYS 95 HA 0.09 0.04 0.53 -0.75 4.32 4.23 1lpbB1 LYS 95 HB2 0.04 0.28 0.05 -0.04 1.87 2.20 1lpbB1 LYS 95 HB3 0.06 -0.08 0.12 -0.04 1.79 1.84 1lpbB1 LYS 95 HG2 0.07 0.00 0.02 -0.04 1.46 1.52 1lpbB1 LYS 95 HG3 0.03 -0.02 0.14 -0.04 1.46 1.57 1lpbB1 LYS 95 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 1lpbB1 LYS 95 HD3 0.05 -0.03 0.04 -0.04 1.68 1.71 1lpbB1 LYS 95 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.93 1lpbB1 LYS 95 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 1lpbB1 VAL 96 H 0.08 0.37 -0.33 -0.55 8.24 7.81 1lpbB1 VAL 96 HA 0.09 0.15 0.93 -0.75 4.13 4.55 1lpbB1 VAL 96 HB 0.15 -0.07 0.12 -0.04 2.12 2.27 1lpbB1 VAL 96 HG13 0.10 0.04 -0.23 -0.04 0.97 0.84 1lpbB1 VAL 96 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 1lpbB1 GLU 97 H 0.11 0.37 0.16 -0.55 8.60 8.70 1lpbB1 GLU 97 HA 0.09 0.05 0.34 -0.75 4.29 4.01 1lpbB1 GLU 97 HB2 0.10 -0.02 0.11 -0.04 2.09 2.24 1lpbB1 GLU 97 HB3 0.12 0.15 0.02 -0.04 1.99 2.24 1lpbB1 GLU 97 HG2 0.11 0.00 -0.18 -0.04 2.34 2.22 1lpbB1 GLU 97 HG3 0.11 -0.01 -0.24 -0.04 2.34 2.16 1lpbB1 SER 98 H 0.08 0.20 0.16 -0.55 8.46 8.35 1lpbB1 SER 98 HA 0.08 0.09 0.82 -0.75 4.49 4.73 1lpbB1 SER 98 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 1lpbB1 SER 98 HB3 0.03 0.01 0.14 -0.04 3.93 4.08 1lpbB1 VAL 99 H 0.13 0.14 0.14 -0.55 8.24 8.11 1lpbB1 VAL 99 HA 0.04 0.19 0.59 -0.75 4.13 4.20 1lpbB1 VAL 99 HB 0.11 0.07 -0.56 -0.04 2.12 1.70 1lpbB1 VAL 99 HG13 0.19 -0.01 -0.35 -0.04 0.97 0.76 1lpbB1 VAL 99 HG23 0.07 0.04 -0.21 -0.04 0.95 0.81 1lpbB1 ASN 100 H -0.03 0.65 0.19 -0.55 8.53 8.79 1lpbB1 ASN 100 HD21 -0.88 0.54 0.12 -0.04 7.03 6.77 1lpbB1 ASN 100 HD22 -0.64 0.03 -0.05 -0.04 7.74 7.03 1lpbB1 ASN 100 HA -0.02 0.10 0.84 -0.75 4.76 4.92 1lpbB1 ASN 100 HB2 -0.21 0.02 0.30 -0.04 2.88 2.95 1lpbB1 ASN 100 HB3 -0.17 -0.05 0.05 -0.04 2.79 2.57 1lpbB1 CYS 101 H 0.17 0.66 0.25 -0.55 8.50 9.04 1lpbB1 CYS 101 HA -0.02 0.21 0.95 -0.75 4.58 4.97 1lpbB1 CYS 101 HB2 0.05 0.02 -0.08 -0.04 2.97 2.91 1lpbB1 CYS 101 HB3 0.23 -0.05 0.08 -0.04 2.97 3.19 1lpbB1 ILE 102 H -0.12 0.83 0.32 -0.55 8.25 8.73 1lpbB1 ILE 102 HA 0.02 0.26 0.99 -0.75 4.18 4.69 1lpbB1 ILE 102 HB -0.68 0.04 0.02 -0.04 1.89 1.24 1lpbB1 ILE 102 HG12 -0.02 -0.00 -0.28 -0.04 1.49 1.15 1lpbB1 ILE 102 HG13 -0.16 -0.00 -0.55 -0.04 1.21 0.45 1lpbB1 ILE 102 HG23 0.05 -0.04 -0.27 -0.04 0.93 0.63 1lpbB1 ILE 102 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 1lpbB1 CYS 103 H 0.04 0.75 0.30 -0.55 8.50 9.05 1lpbB1 CYS 103 HA -0.05 0.13 0.93 -0.75 4.58 4.83 1lpbB1 CYS 103 HB2 -0.03 -0.01 0.22 -0.04 2.97 3.11 1lpbB1 CYS 103 HB3 -0.11 0.02 0.14 -0.04 2.97 2.97 1lpbB1 VAL 104 H -0.01 0.84 0.41 -0.55 8.24 8.94 1lpbB1 VAL 104 HA -0.14 0.31 1.20 -0.75 4.13 4.74 1lpbB1 VAL 104 HB -0.03 -0.05 0.16 -0.04 2.12 2.16 1lpbB1 VAL 104 HG13 -0.25 -0.00 -0.16 -0.04 0.97 0.52 1lpbB1 VAL 104 HG23 0.22 0.01 -0.13 -0.04 0.95 1.01 1lpbB1 ASP 105 H -0.14 0.72 0.36 -0.55 8.40 8.79 1lpbB1 ASP 105 HA 0.27 0.03 1.03 -0.75 4.63 5.21 1lpbB1 ASP 105 HB2 -0.08 -0.07 0.12 -0.04 2.71 2.64 1lpbB1 ASP 105 HB3 -0.10 0.16 0.20 -0.04 2.70 2.92 1lpbB1 TRP 106 H 0.35 0.10 0.14 -0.55 7.97 8.01 1lpbB1 TRP 106 HE1 -0.62 0.21 -0.14 -0.04 10.20 9.61 1lpbB1 TRP 106 HA -0.03 0.39 0.48 -0.75 4.62 4.70 1lpbB1 TRP 106 HB2 -0.05 0.02 0.06 -0.04 3.23 3.21 1lpbB1 TRP 106 HB3 -0.14 0.07 -0.17 -0.04 3.23 2.96 1lpbB1 TRP 106 HD1 -0.59 0.05 -0.23 -0.04 7.22 6.41 1lpbB1 TRP 106 HE3 -0.02 -0.06 -0.10 -0.04 7.59 7.37 1lpbB1 TRP 106 HZ2 0.05 -0.07 -0.19 -0.04 7.44 7.19 1lpbB1 TRP 106 HZ3 -0.06 0.15 -0.29 -0.04 7.13 6.89 1lpbB1 TRP 106 HH2 0.05 -0.00 -0.16 -0.04 7.19 7.03 1lpbB1 LYS 107 H -0.05 0.09 0.15 -0.55 8.42 8.06 1lpbB1 LYS 107 HA -0.36 0.13 0.52 -0.75 4.32 3.86 1lpbB1 LYS 107 HB2 -0.15 0.08 0.06 -0.04 1.87 1.82 1lpbB1 LYS 107 HB3 -0.27 0.03 0.16 -0.04 1.79 1.67 1lpbB1 LYS 107 HG2 -0.10 -0.16 0.14 -0.04 1.46 1.30 1lpbB1 LYS 107 HG3 -0.06 0.10 -0.02 -0.04 1.46 1.44 1lpbB1 LYS 107 HD2 -0.06 0.08 -0.06 -0.04 1.69 1.61 1lpbB1 LYS 107 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.52 1lpbB1 LYS 107 HE2 -0.05 0.05 0.00 -0.04 2.99 2.95 1lpbB1 LYS 107 HE3 -0.05 0.06 -0.01 -0.04 2.99 2.95 1lpbB1 GLY 108 H 0.03 0.13 -0.34 -0.55 8.43 7.71 1lpbB1 GLY 108 HA2 0.08 0.01 0.46 -0.51 4.01 4.05 1lpbB1 GLY 108 HA3 0.11 0.32 0.27 -0.51 4.01 4.19 1lpbB1 GLY 109 H 0.16 0.36 -0.33 -0.55 8.43 8.08 1lpbB1 GLY 109 HA2 0.19 0.20 0.84 -0.51 4.01 4.74 1lpbB1 GLY 109 HA3 0.31 -0.04 0.25 -0.51 4.01 4.02 1lpbB1 SER 110 H -0.27 0.17 -0.01 -0.55 8.46 7.81 1lpbB1 SER 110 HA -0.23 0.15 0.69 -0.75 4.49 4.34 1lpbB1 SER 110 HB2 -0.68 -0.14 0.06 -0.04 3.95 3.15 1lpbB1 SER 110 HB3 -2.25 0.05 -0.09 -0.04 3.93 1.60 1lpbB1 ARG 111 H -0.15 0.33 -0.12 -0.55 8.46 7.97 1lpbB1 ARG 111 HA -0.27 0.08 0.77 -0.75 4.34 4.16 1lpbB1 ARG 111 HB2 -0.10 0.18 0.18 -0.04 1.90 2.13 1lpbB1 ARG 111 HB3 -0.06 -0.01 0.24 -0.04 1.80 1.92 1lpbB1 ARG 111 HG2 -0.11 -0.03 0.08 -0.04 1.67 1.56 1lpbB1 ARG 111 HG3 -0.22 -0.04 0.10 -0.04 1.67 1.47 1lpbB1 ARG 111 HD2 -0.21 0.49 -0.08 -0.04 3.22 3.38 1lpbB1 ARG 111 HD3 -0.21 -0.06 0.00 -0.04 3.22 2.91 1lpbB1 THR 112 H 0.02 0.34 -0.42 -0.55 8.28 7.68 1lpbB1 THR 112 HA 0.10 0.16 0.64 -0.75 4.39 4.54 1lpbB1 THR 112 HB 0.10 0.11 -0.24 -0.04 4.32 4.25 1lpbB1 THR 112 HG23 -0.29 0.05 -0.31 -0.04 1.22 0.63 1lpbB1 GLY 113 H 0.09 0.15 0.11 -0.55 8.43 8.23 1lpbB1 GLY 113 HA2 0.19 0.10 0.48 -0.51 4.01 4.26 1lpbB1 GLY 113 HA3 0.08 0.03 0.36 -0.51 4.01 3.98 1lpbB1 TYR 114 H 0.18 0.20 0.24 -0.55 8.29 8.36 1lpbB1 TYR 114 HA -0.51 0.11 0.43 -0.75 4.56 3.84 1lpbB1 TYR 114 HB2 -0.60 0.07 0.19 -0.04 3.06 2.69 1lpbB1 TYR 114 HB3 -0.20 -0.02 0.17 -0.04 2.98 2.89 1lpbB1 TYR 114 HD2 -0.87 -0.02 -0.02 -0.04 7.15 6.20 1lpbB1 TYR 114 HE2 -0.14 -0.00 -0.04 -0.04 6.85 6.62 1lpbB1 THR 115 H -0.00 0.11 -0.05 -0.55 8.28 7.78 1lpbB1 THR 115 HA -0.22 0.17 0.45 -0.75 4.39 4.03 1lpbB1 THR 115 HB -0.05 0.00 -0.04 -0.04 4.32 4.19 1lpbB1 THR 115 HG23 -0.06 0.03 0.02 -0.04 1.22 1.17 1lpbB1 GLN 116 H -0.12 0.09 -0.44 -0.55 8.47 7.45 1lpbB1 GLN 116 HE21 -0.14 0.53 0.11 -0.04 6.97 7.43 1lpbB1 GLN 116 HE22 -0.68 -0.18 0.12 -0.04 7.69 6.91 1lpbB1 GLN 116 HA -0.21 0.13 0.47 -0.75 4.36 4.00 1lpbB1 GLN 116 HB2 -0.13 -0.06 0.04 -0.04 2.15 1.97 1lpbB1 GLN 116 HB3 -0.25 0.14 0.03 -0.04 2.02 1.90 1lpbB1 GLN 116 HG2 -0.72 -0.02 -0.01 -0.04 2.40 1.61 1lpbB1 GLN 116 HG3 -1.10 0.01 -0.09 -0.04 2.39 1.18 1lpbB1 ALA 117 H -0.20 0.36 -0.08 -0.55 8.40 7.94 1lpbB1 ALA 117 HA 0.03 0.20 0.56 -0.75 4.34 4.37 1lpbB1 ALA 117 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1lpbB1 SER 118 H -0.40 0.59 -0.14 -0.55 8.46 7.96 1lpbB1 SER 118 HA -0.04 -0.02 0.35 -0.75 4.49 4.04 1lpbB1 SER 118 HB2 -0.30 0.14 0.09 -0.04 3.95 3.84 1lpbB1 SER 118 HB3 -0.23 0.09 0.04 -0.04 3.93 3.78 1lpbB1 GLN 119 H -0.17 0.19 -0.43 -0.55 8.47 7.52 1lpbB1 GLN 119 HE21 0.04 0.27 0.05 -0.04 6.97 7.29 1lpbB1 GLN 119 HE22 -0.05 -0.15 0.02 -0.04 7.69 7.47 1lpbB1 GLN 119 HA -0.05 0.20 0.62 -0.75 4.36 4.38 1lpbB1 GLN 119 HB2 -0.16 0.01 -0.02 -0.04 2.15 1.94 1lpbB1 GLN 119 HB3 -0.10 -0.04 -0.27 -0.04 2.02 1.56 1lpbB1 GLN 119 HG2 -0.11 0.09 -0.01 -0.04 2.40 2.34 1lpbB1 GLN 119 HG3 -0.07 -0.14 -0.24 -0.04 2.39 1.90 1lpbB1 ASN 120 H -0.18 0.52 -0.17 -0.55 8.53 8.15 1lpbB1 ASN 120 HD21 -1.51 -0.13 -0.01 -0.04 7.03 5.34 1lpbB1 ASN 120 HD22 -0.26 0.48 0.15 -0.04 7.74 8.07 1lpbB1 ASN 120 HA -0.19 -0.07 0.27 -0.75 4.76 4.02 1lpbB1 ASN 120 HB2 0.07 0.17 0.18 -0.04 2.88 3.26 1lpbB1 ASN 120 HB3 0.04 -0.13 0.08 -0.04 2.79 2.74 1lpbB1 ILE 121 H -0.16 0.29 -0.98 -0.55 8.25 6.85 1lpbB1 ILE 121 HA -0.60 -0.08 0.31 -0.75 4.18 3.06 1lpbB1 ILE 121 HB -0.02 0.42 -0.00 -0.04 1.89 2.25 1lpbB1 ILE 121 HG12 -0.04 0.07 -0.03 -0.04 1.49 1.45 1lpbB1 ILE 121 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 1lpbB1 ILE 121 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 1lpbB1 ILE 121 HD13 -0.59 -0.09 -0.15 -0.04 0.88 0.02 1lpbB1 ARG 122 H -0.13 0.70 -0.16 -0.55 8.46 8.32 1lpbB1 ARG 122 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1lpbB1 ARG 122 HB2 0.04 -0.01 0.09 -0.04 1.90 1.98 1lpbB1 ARG 122 HB3 0.04 0.07 0.10 -0.04 1.80 1.97 1lpbB1 ARG 122 HG2 -0.17 0.40 0.19 -0.04 1.67 2.05 1lpbB1 ARG 122 HG3 -0.23 -0.07 -0.01 -0.04 1.67 1.32 1lpbB1 ARG 122 HD2 -0.04 0.00 0.09 -0.04 3.22 3.23 1lpbB1 ARG 122 HD3 -0.03 0.03 0.16 -0.04 3.22 3.34 1lpbB1 ILE 123 H -0.26 0.33 -0.31 -0.55 8.25 7.46 1lpbB1 ILE 123 HA -0.24 0.13 0.49 -0.75 4.18 3.81 1lpbB1 ILE 123 HB -0.21 0.10 0.07 -0.04 1.89 1.81 1lpbB1 ILE 123 HG12 -0.44 -0.03 -0.06 -0.04 1.49 0.92 1lpbB1 ILE 123 HG13 -0.27 0.10 -0.12 -0.04 1.21 0.87 1lpbB1 ILE 123 HG23 -0.17 -0.03 -0.12 -0.04 0.93 0.57 1lpbB1 ILE 123 HD13 -0.87 -0.00 -0.12 -0.04 0.88 -0.15 1lpbB1 VAL 124 H -0.30 0.42 -0.10 -0.55 8.24 7.71 1lpbB1 VAL 124 HA -0.21 -0.01 0.34 -0.75 4.13 3.50 1lpbB1 VAL 124 HB -0.60 0.16 0.08 -0.04 2.12 1.71 1lpbB1 VAL 124 HG13 -0.54 -0.02 -0.18 -0.04 0.97 0.19 1lpbB1 VAL 124 HG23 -0.91 0.06 -0.04 -0.04 0.95 0.02 1lpbB1 GLY 125 H -0.17 0.62 -0.09 -0.55 8.43 8.24 1lpbB1 GLY 125 HA2 -0.08 0.06 0.42 -0.51 4.01 3.90 1lpbB1 GLY 125 HA3 -0.03 0.10 0.27 -0.51 4.01 3.83 1lpbB1 ALA 126 H 0.03 0.41 -0.37 -0.55 8.40 7.92 1lpbB1 ALA 126 HA 0.11 0.04 0.33 -0.75 4.34 4.06 1lpbB1 ALA 126 HB3 0.22 0.07 0.18 -0.04 1.41 1.84 1lpbB1 GLU 127 H 0.03 0.66 -0.18 -0.55 8.60 8.56 1lpbB1 GLU 127 HA 0.17 -0.02 0.32 -0.75 4.29 4.02 1lpbB1 GLU 127 HB2 0.02 0.11 0.12 -0.04 2.09 2.29 1lpbB1 GLU 127 HB3 0.21 -0.08 -0.01 -0.04 1.99 2.07 1lpbB1 GLU 127 HG2 -0.01 0.19 0.04 -0.04 2.34 2.52 1lpbB1 GLU 127 HG3 -0.05 -0.11 -0.07 -0.04 2.34 2.07 1lpbB1 VAL 128 H 0.06 0.54 -0.33 -0.55 8.24 7.96 1lpbB1 VAL 128 HA 0.09 -0.03 0.44 -0.75 4.13 3.88 1lpbB1 VAL 128 HB -0.08 0.14 0.10 -0.04 2.12 2.23 1lpbB1 VAL 128 HG13 -0.49 -0.02 -0.12 -0.04 0.97 0.30 1lpbB1 VAL 128 HG23 -0.01 0.07 -0.05 -0.04 0.95 0.93 1lpbB1 ALA 129 H 0.06 0.67 -0.01 -0.55 8.40 8.57 1lpbB1 ALA 129 HA 0.02 0.05 0.52 -0.75 4.34 4.18 1lpbB1 ALA 129 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1lpbB1 TYR 130 H 0.22 0.57 -0.18 -0.55 8.29 8.34 1lpbB1 TYR 130 HA 0.07 0.06 0.45 -0.75 4.56 4.39 1lpbB1 TYR 130 HB2 0.08 0.14 0.08 -0.04 3.06 3.33 1lpbB1 TYR 130 HB3 0.12 0.11 0.15 -0.04 2.98 3.32 1lpbB1 TYR 130 HD2 0.05 0.08 -0.03 -0.04 7.15 7.21 1lpbB1 TYR 130 HE2 -0.05 0.01 0.05 -0.04 6.85 6.82 1lpbB1 PHE 131 H 0.30 0.49 -0.15 -0.55 8.34 8.43 1lpbB1 PHE 131 HA -0.00 -0.06 0.40 -0.75 4.62 4.20 1lpbB1 PHE 131 HB2 -0.28 0.11 0.12 -0.04 3.15 3.07 1lpbB1 PHE 131 HB3 -0.22 0.16 0.05 -0.04 3.06 3.01 1lpbB1 PHE 131 HD2 -0.15 0.01 -0.17 -0.04 7.28 6.93 1lpbB1 PHE 131 HE2 -0.07 -0.06 -0.24 -0.04 7.38 6.97 1lpbB1 PHE 131 HZ -0.13 -0.01 -0.18 -0.04 7.32 6.97 1lpbB1 VAL 132 H 0.12 0.50 -0.30 -0.55 8.24 8.01 1lpbB1 VAL 132 HA 0.21 0.02 0.50 -0.75 4.13 4.11 1lpbB1 VAL 132 HB 0.03 0.14 0.19 -0.04 2.12 2.44 1lpbB1 VAL 132 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 1lpbB1 VAL 132 HG23 0.10 -0.02 -0.03 -0.04 0.95 0.96 1lpbB1 GLU 133 H 0.01 0.73 -0.03 -0.55 8.60 8.77 1lpbB1 GLU 133 HA -0.00 0.04 0.43 -0.75 4.29 4.00 1lpbB1 GLU 133 HB2 -0.09 0.10 0.21 -0.04 2.09 2.27 1lpbB1 GLU 133 HB3 -0.05 -0.08 0.10 -0.04 1.99 1.93 1lpbB1 GLU 133 HG2 0.00 -0.04 0.07 -0.04 2.34 2.34 1lpbB1 GLU 133 HG3 0.01 0.05 0.12 -0.04 2.34 2.48 1lpbB1 PHE 134 H -0.05 0.50 -0.38 -0.55 8.34 7.85 1lpbB1 PHE 134 HA -0.21 -0.01 0.31 -0.75 4.62 3.95 1lpbB1 PHE 134 HB2 -0.43 0.05 0.08 -0.04 3.15 2.82 1lpbB1 PHE 134 HB3 -0.36 0.13 0.16 -0.04 3.06 2.95 1lpbB1 PHE 134 HD2 -0.38 0.08 -0.05 -0.04 7.28 6.90 1lpbB1 PHE 134 HE2 -0.15 -0.00 -0.11 -0.04 7.38 7.07 1lpbB1 PHE 134 HZ -0.02 -0.13 -0.26 -0.04 7.32 6.87 1lpbB1 LEU 135 H -0.07 0.50 -0.19 -0.55 8.37 8.06 1lpbB1 LEU 135 HA -0.26 -0.08 0.32 -0.75 4.35 3.58 1lpbB1 LEU 135 HB2 0.15 0.19 0.07 -0.04 1.64 2.00 1lpbB1 LEU 135 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 1lpbB1 LEU 135 HG -0.29 0.21 0.07 -0.04 1.64 1.59 1lpbB1 LEU 135 HD13 0.33 -0.02 -0.09 -0.04 0.93 1.11 1lpbB1 LEU 135 HD23 -0.76 -0.04 -0.07 -0.04 0.89 -0.01 1lpbB1 GLN 136 H -0.02 0.38 -0.53 -0.55 8.47 7.75 1lpbB1 GLN 136 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1lpbB1 GLN 136 HE22 0.00 0.01 0.05 -0.04 7.69 7.71 1lpbB1 GLN 136 HA 0.07 0.29 0.51 -0.75 4.36 4.48 1lpbB1 GLN 136 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 1lpbB1 GLN 136 HB3 -0.01 0.08 0.23 -0.04 2.02 2.28 1lpbB1 GLN 136 HG2 -0.01 -0.05 -0.17 -0.04 2.40 2.13 1lpbB1 GLN 136 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.27 1lpbB1 SER 137 H -0.10 0.69 0.10 -0.55 8.46 8.60 1lpbB1 SER 137 HA -0.08 0.04 0.38 -0.75 4.49 4.08 1lpbB1 SER 137 HB2 -0.13 -0.02 0.13 -0.04 3.95 3.88 1lpbB1 SER 137 HB3 -0.08 -0.06 0.04 -0.04 3.93 3.80 1lpbB1 ALA 138 H -0.42 0.73 0.03 -0.55 8.40 8.20 1lpbB1 ALA 138 HA -0.42 0.05 0.53 -0.75 4.34 3.75 1lpbB1 ALA 138 HB3 -1.04 -0.03 0.04 -0.04 1.41 0.33 1lpbB1 PHE 139 H -0.16 0.31 -0.20 -0.55 8.34 7.74 1lpbB1 PHE 139 HA -0.09 0.20 0.95 -0.75 4.62 4.93 1lpbB1 PHE 139 HB2 -0.10 0.12 0.09 -0.04 3.15 3.22 1lpbB1 PHE 139 HB3 -0.03 -0.02 0.13 -0.04 3.06 3.10 1lpbB1 PHE 139 HD2 -0.30 0.04 -0.02 -0.04 7.28 6.97 1lpbB1 PHE 139 HE2 -0.29 -0.04 -0.10 -0.04 7.38 6.91 1lpbB1 PHE 139 HZ -0.09 -0.07 -0.03 -0.04 7.32 7.08 1lpbB1 GLY 140 H -0.03 0.34 -0.16 -0.55 8.43 8.03 1lpbB1 GLY 140 HA2 0.02 0.11 0.36 -0.51 4.01 3.99 1lpbB1 GLY 140 HA3 0.04 -0.03 0.43 -0.51 4.01 3.94 1lpbB1 TYR 141 H 0.22 0.30 -0.19 -0.55 8.29 8.06 1lpbB1 TYR 141 HA 0.07 0.05 0.50 -0.75 4.56 4.43 1lpbB1 TYR 141 HB2 0.12 -0.02 -0.01 -0.04 3.06 3.11 1lpbB1 TYR 141 HB3 0.08 -0.05 -0.20 -0.04 2.98 2.77 1lpbB1 TYR 141 HD2 0.12 0.01 -0.10 -0.04 7.15 7.15 1lpbB1 TYR 141 HE2 0.12 0.03 -0.11 -0.04 6.85 6.85 1lpbB1 SER 142 H -0.23 0.15 0.18 -0.55 8.46 8.02 1lpbB1 SER 142 HA -0.04 0.22 0.62 -0.75 4.49 4.53 1lpbB1 SER 142 HB2 -0.07 0.11 0.13 -0.04 3.95 4.09 1lpbB1 SER 142 HB3 -0.16 -0.04 0.17 -0.04 3.93 3.86 1lpbB1 PRO 143 HA 0.06 0.06 0.42 -0.51 4.44 4.47 1lpbB1 PRO 143 HB2 0.05 0.00 -0.16 -0.04 2.28 2.13 1lpbB1 PRO 143 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 1lpbB1 PRO 143 HG2 0.01 0.14 -0.06 -0.04 2.03 2.08 1lpbB1 PRO 143 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 1lpbB1 PRO 143 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1lpbB1 PRO 143 HD3 0.02 0.22 0.16 -0.04 3.65 4.01 1lpbB1 SER 144 H -0.05 0.03 -0.63 -0.55 8.46 7.26 1lpbB1 SER 144 HA 0.02 0.21 0.70 -0.75 4.49 4.67 1lpbB1 SER 144 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1lpbB1 SER 144 HB3 -0.00 0.09 0.08 -0.04 3.93 4.05 1lpbB1 ASN 145 H -0.14 0.50 -0.20 -0.55 8.53 8.15 1lpbB1 ASN 145 HD21 -0.08 -0.01 -0.07 -0.04 7.03 6.84 1lpbB1 ASN 145 HD22 -0.03 -0.02 -0.19 -0.04 7.74 7.46 1lpbB1 ASN 145 HA -0.02 0.10 0.48 -0.75 4.76 4.57 1lpbB1 ASN 145 HB2 -0.57 0.15 0.02 -0.04 2.88 2.44 1lpbB1 ASN 145 HB3 -0.07 -0.07 0.07 -0.04 2.79 2.68 1lpbB1 VAL 146 H 0.06 0.15 -0.68 -0.55 8.24 7.22 1lpbB1 VAL 146 HA 0.28 0.23 0.95 -0.75 4.13 4.83 1lpbB1 VAL 146 HB 0.16 0.18 0.20 -0.04 2.12 2.62 1lpbB1 VAL 146 HG13 0.29 -0.02 -0.21 -0.04 0.97 0.98 1lpbB1 VAL 146 HG23 0.38 -0.00 -0.08 -0.04 0.95 1.21 1lpbB1 HIS 147 H 0.32 0.66 0.40 -0.55 8.41 9.25 1lpbB1 HIS 147 HA 0.10 0.27 0.87 -0.75 4.63 5.12 1lpbB1 HIS 147 HB2 0.09 0.05 -0.08 -0.04 3.26 3.28 1lpbB1 HIS 147 HB3 0.11 -0.03 0.15 -0.04 3.20 3.38 1lpbB1 HIS 147 HD2 0.04 0.37 -0.28 -0.04 6.97 7.06 1lpbB1 HIS 147 HE1 0.20 -0.04 -0.15 -0.04 7.75 7.71 1lpbB1 VAL 148 H 0.19 0.71 0.31 -0.55 8.24 8.90 1lpbB1 VAL 148 HA 0.09 0.10 1.05 -0.75 4.13 4.62 1lpbB1 VAL 148 HB 0.01 0.03 0.11 -0.04 2.12 2.23 1lpbB1 VAL 148 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.67 1lpbB1 VAL 148 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.76 1lpbB1 ILE 149 H -0.10 0.78 0.33 -0.55 8.25 8.71 1lpbB1 ILE 149 HA -0.19 0.15 0.92 -0.75 4.18 4.31 1lpbB1 ILE 149 HB -0.17 0.02 0.20 -0.04 1.89 1.89 1lpbB1 ILE 149 HG12 -0.50 0.02 -0.12 -0.04 1.49 0.85 1lpbB1 ILE 149 HG13 -0.71 0.01 -0.29 -0.04 1.21 0.18 1lpbB1 ILE 149 HG23 -0.28 -0.03 -0.12 -0.04 0.93 0.46 1lpbB1 ILE 149 HD13 -0.25 -0.00 -0.13 -0.04 0.88 0.45 1lpbB1 GLY 150 H -0.09 0.68 0.27 -0.55 8.43 8.75 1lpbB1 GLY 150 HA2 0.05 0.20 0.91 -0.51 4.01 4.65 1lpbB1 GLY 150 HA3 -0.05 0.14 -0.14 -0.51 4.01 3.45 1lpbB1 HIS 151 H 0.24 0.68 0.20 -0.55 8.41 8.98 1lpbB1 HIS 151 HA -0.06 0.30 0.92 -0.75 4.63 5.04 1lpbB1 HIS 151 HB2 0.03 0.01 -0.01 -0.04 3.26 3.24 1lpbB1 HIS 151 HB3 0.31 -0.09 0.13 -0.04 3.20 3.51 1lpbB1 HIS 151 HD2 -0.28 0.03 -0.04 -0.04 6.97 6.64 1lpbB1 HIS 151 HE1 -0.09 -0.00 -0.10 -0.04 7.75 7.52 1lpbB1 SER 152 H -0.31 0.77 0.11 -0.55 8.46 8.48 1lpbB1 SER 152 HA -0.09 0.32 0.44 -0.75 4.49 4.40 1lpbB1 SER 152 HB2 -0.42 0.05 -0.09 -0.04 3.95 3.45 1lpbB1 SER 152 HB3 0.04 -0.32 0.39 -0.04 3.93 4.00 1lpbB1 LEU 153 H 0.14 0.10 0.33 -0.55 8.37 8.39 1lpbB1 LEU 153 HA 0.04 0.15 0.44 -0.75 4.35 4.22 1lpbB1 LEU 153 HB2 0.33 -0.19 0.28 -0.04 1.64 2.01 1lpbB1 LEU 153 HB3 0.37 0.11 0.01 -0.04 1.64 2.09 1lpbB1 LEU 153 HG 0.14 0.10 -0.01 -0.04 1.64 1.84 1lpbB1 LEU 153 HD13 0.24 0.01 0.03 -0.04 0.93 1.18 1lpbB1 LEU 153 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 1lpbB1 GLY 154 H 0.14 0.40 -0.33 -0.55 8.43 8.08 1lpbB1 GLY 154 HA2 -0.08 0.03 0.23 -0.51 4.01 3.68 1lpbB1 GLY 154 HA3 0.07 0.21 0.06 -0.51 4.01 3.83 1lpbB1 ALA 155 H -0.17 0.44 -1.00 -0.55 8.40 7.12 1lpbB1 ALA 155 HA -0.17 0.08 0.36 -0.75 4.34 3.85 1lpbB1 ALA 155 HB3 -0.39 0.04 -0.01 -0.04 1.41 1.01 1lpbB1 HIS 156 H -0.35 0.34 -0.26 -0.55 8.41 7.59 1lpbB1 HIS 156 HA -0.18 0.09 0.65 -0.75 4.63 4.43 1lpbB1 HIS 156 HB2 -0.52 0.10 0.11 -0.04 3.26 2.91 1lpbB1 HIS 156 HB3 -0.38 0.16 0.07 -0.04 3.20 3.00 1lpbB1 HIS 156 HD2 -0.94 -0.08 -0.01 -0.04 6.97 5.90 1lpbB1 HIS 156 HE1 -0.12 0.05 -0.08 -0.04 7.75 7.56 1lpbB1 ALA 157 H -0.13 0.36 -0.14 -0.55 8.40 7.94 1lpbB1 ALA 157 HA -0.12 0.15 0.44 -0.75 4.34 4.06 1lpbB1 ALA 157 HB3 -0.30 0.01 0.02 -0.04 1.41 1.10 1lpbB1 ALA 158 H -0.11 0.48 -0.32 -0.55 8.40 7.90 1lpbB1 ALA 158 HA -0.08 0.03 0.27 -0.75 4.34 3.81 1lpbB1 ALA 158 HB3 -0.08 0.05 -0.07 -0.04 1.41 1.28 1lpbB1 GLY 159 H -0.06 0.18 -0.58 -0.55 8.43 7.43 1lpbB1 GLY 159 HA2 -0.01 0.06 0.42 -0.51 4.01 3.96 1lpbB1 GLY 159 HA3 0.00 0.07 0.15 -0.51 4.01 3.73 1lpbB1 GLU 160 H 0.01 0.32 -0.45 -0.55 8.60 7.93 1lpbB1 GLU 160 HA 0.11 0.17 0.59 -0.75 4.29 4.40 1lpbB1 GLU 160 HB2 0.12 0.11 0.06 -0.04 2.09 2.34 1lpbB1 GLU 160 HB3 0.01 0.04 0.22 -0.04 1.99 2.22 1lpbB1 GLU 160 HG2 0.07 -0.07 0.08 -0.04 2.34 2.38 1lpbB1 GLU 160 HG3 0.07 -0.11 -0.22 -0.04 2.34 2.04 1lpbB1 ALA 161 H -0.01 0.52 -0.15 -0.55 8.40 8.22 1lpbB1 ALA 161 HA 0.02 0.06 0.29 -0.75 4.34 3.96 1lpbB1 ALA 161 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1lpbB1 GLY 162 H 0.01 0.19 -0.60 -0.55 8.43 7.48 1lpbB1 GLY 162 HA2 0.02 0.02 0.59 -0.51 4.01 4.14 1lpbB1 GLY 162 HA3 0.02 0.20 0.28 -0.51 4.01 4.00 1lpbB1 ARG 163 H 0.04 0.31 -0.28 -0.55 8.46 7.98 1lpbB1 ARG 163 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1lpbB1 ARG 163 HB2 0.08 0.23 0.25 -0.04 1.90 2.42 1lpbB1 ARG 163 HB3 0.09 0.03 0.21 -0.04 1.80 2.09 1lpbB1 ARG 163 HG2 0.07 -0.07 -0.01 -0.04 1.67 1.62 1lpbB1 ARG 163 HG3 0.06 0.01 0.05 -0.04 1.67 1.74 1lpbB1 ARG 163 HD2 0.13 -0.07 0.06 -0.04 3.22 3.31 1lpbB1 ARG 163 HD3 0.21 0.11 0.10 -0.04 3.22 3.59 1lpbB1 ARG 164 H 0.06 0.46 -0.14 -0.55 8.46 8.29 1lpbB1 ARG 164 HA 0.04 0.04 0.33 -0.75 4.34 4.00 1lpbB1 ARG 164 HB2 0.05 0.03 0.00 -0.04 1.90 1.94 1lpbB1 ARG 164 HB3 0.05 -0.03 0.08 -0.04 1.80 1.86 1lpbB1 ARG 164 HG2 0.06 -0.04 0.03 -0.04 1.67 1.68 1lpbB1 ARG 164 HG3 0.08 0.30 0.14 -0.04 1.67 2.14 1lpbB1 ARG 164 HD2 0.09 -0.02 -0.06 -0.04 3.22 3.19 1lpbB1 ARG 164 HD3 0.07 -0.06 -0.18 -0.04 3.22 3.00 1lpbB1 THR 165 H 0.03 0.21 -0.73 -0.55 8.28 7.24 1lpbB1 THR 165 HA 0.03 0.19 0.95 -0.75 4.39 4.81 1lpbB1 THR 165 HB 0.03 -0.07 0.16 -0.04 4.32 4.40 1lpbB1 THR 165 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 1lpbB1 ASN 166 H 0.03 0.47 -0.33 -0.55 8.53 8.16 1lpbB1 ASN 166 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1lpbB1 ASN 166 HD22 0.02 0.01 -0.22 -0.04 7.74 7.52 1lpbB1 ASN 166 HA 0.03 0.11 0.41 -0.75 4.76 4.55 1lpbB1 ASN 166 HB2 0.02 0.02 -0.37 -0.04 2.88 2.51 1lpbB1 ASN 166 HB3 0.02 -0.03 0.19 -0.04 2.79 2.94 1lpbB1 GLY 167 H 0.03 0.61 -0.01 -0.55 8.43 8.52 1lpbB1 GLY 167 HA2 0.04 0.22 -0.16 -0.51 4.01 3.60 1lpbB1 GLY 167 HA3 0.04 0.11 0.09 -0.51 4.01 3.75 1lpbB1 THR 168 H 0.03 0.31 -0.42 -0.55 8.28 7.65 1lpbB1 THR 168 HA 0.03 0.16 0.68 -0.75 4.39 4.51 1lpbB1 THR 168 HB 0.02 -0.14 0.06 -0.04 4.32 4.22 1lpbB1 THR 168 HG23 0.02 0.05 -0.03 -0.04 1.22 1.23 1lpbB1 ILE 169 H 0.04 0.05 -0.10 -0.55 8.25 7.69 1lpbB1 ILE 169 HA 0.06 0.30 0.56 -0.75 4.18 4.35 1lpbB1 ILE 169 HB 0.05 0.02 0.03 -0.04 1.89 1.95 1lpbB1 ILE 169 HG12 0.06 -0.01 0.04 -0.04 1.49 1.54 1lpbB1 ILE 169 HG13 0.04 -0.04 0.04 -0.04 1.21 1.21 1lpbB1 ILE 169 HG23 0.09 -0.03 -0.20 -0.04 0.93 0.75 1lpbB1 ILE 169 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1lpbB1 GLY 170 H 0.08 0.43 0.44 -0.55 8.43 8.83 1lpbB1 GLY 170 HA2 0.07 -0.02 0.46 -0.51 4.01 4.01 1lpbB1 GLY 170 HA3 0.07 0.17 0.43 -0.51 4.01 4.18 1lpbB1 ARG 171 H 0.13 0.39 0.21 -0.55 8.46 8.63 1lpbB1 ARG 171 HA 0.08 0.19 0.35 -0.75 4.34 4.20 1lpbB1 ARG 171 HB2 -0.12 0.03 0.12 -0.04 1.90 1.89 1lpbB1 ARG 171 HB3 0.20 0.14 -0.03 -0.04 1.80 2.06 1lpbB1 ARG 171 HG2 -0.25 0.01 -0.14 -0.04 1.67 1.24 1lpbB1 ARG 171 HG3 -0.31 -0.11 -0.26 -0.04 1.67 0.95 1lpbB1 ARG 171 HD2 -0.16 -0.03 -0.24 -0.04 3.22 2.75 1lpbB1 ARG 171 HD3 0.05 0.01 -0.14 -0.04 3.22 3.10 1lpbB1 ILE 172 H -0.05 0.53 0.37 -0.55 8.25 8.55 1lpbB1 ILE 172 HA 0.09 0.40 1.00 -0.75 4.18 4.91 1lpbB1 ILE 172 HB -0.05 -0.01 0.02 -0.04 1.89 1.80 1lpbB1 ILE 172 HG12 -0.00 -0.04 -0.09 -0.04 1.49 1.32 1lpbB1 ILE 172 HG13 0.04 -0.00 -0.44 -0.04 1.21 0.76 1lpbB1 ILE 172 HG23 -0.07 -0.03 -0.27 -0.04 0.93 0.52 1lpbB1 ILE 172 HD13 -0.01 -0.01 -0.32 -0.04 0.88 0.50 1lpbB1 THR 173 H -0.02 0.54 0.30 -0.55 8.28 8.56 1lpbB1 THR 173 HA -0.05 0.41 1.02 -0.75 4.39 5.02 1lpbB1 THR 173 HB -0.08 -0.11 0.19 -0.04 4.32 4.28 1lpbB1 THR 173 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.96 1lpbB1 GLY 174 H -0.11 0.45 0.15 -0.55 8.43 8.37 1lpbB1 GLY 174 HA2 -0.14 0.19 0.92 -0.51 4.01 4.47 1lpbB1 GLY 174 HA3 -0.18 0.02 0.33 -0.51 4.01 3.67 1lpbB1 LEU 175 H -0.10 0.76 0.22 -0.55 8.37 8.70 1lpbB1 LEU 175 HA -0.11 0.11 0.83 -0.75 4.35 4.42 1lpbB1 LEU 175 HB2 0.05 -0.08 0.07 -0.04 1.64 1.63 1lpbB1 LEU 175 HB3 -0.05 -0.07 -0.10 -0.04 1.64 1.38 1lpbB1 LEU 175 HG -0.14 0.06 -0.25 -0.04 1.64 1.28 1lpbB1 LEU 175 HD13 -0.17 -0.02 -0.18 -0.04 0.93 0.52 1lpbB1 LEU 175 HD23 -0.11 0.05 -0.15 -0.04 0.89 0.63 1lpbB1 ASP 176 H -0.16 0.59 0.19 -0.55 8.40 8.47 1lpbB1 ASP 176 HA -0.14 0.11 0.43 -0.75 4.63 4.28 1lpbB1 ASP 176 HB2 -0.10 -0.02 0.04 -0.04 2.71 2.59 1lpbB1 ASP 176 HB3 -0.11 0.02 0.19 -0.04 2.70 2.77 1lpbB1 PRO 177 HA -0.30 0.05 0.38 -0.51 4.44 4.06 1lpbB1 PRO 177 HB2 -0.07 0.02 -0.03 -0.04 2.28 2.16 1lpbB1 PRO 177 HB3 -0.44 0.08 -0.03 -0.04 2.02 1.58 1lpbB1 PRO 177 HG2 -0.22 0.09 -0.07 -0.04 2.03 1.78 1lpbB1 PRO 177 HG3 -0.28 -0.03 -0.07 -0.04 2.03 1.61 1lpbB1 PRO 177 HD2 -0.31 0.14 0.05 -0.04 3.68 3.52 1lpbB1 PRO 177 HD3 -0.25 0.07 -0.28 -0.04 3.65 3.15 1lpbB1 ALA 178 H -0.08 0.09 0.03 -0.55 8.40 7.89 1lpbB1 ALA 178 HA 0.10 0.25 0.53 -0.75 4.34 4.46 1lpbB1 ALA 178 HB3 0.22 -0.03 0.02 -0.04 1.41 1.57 1lpbB1 GLU 179 H 0.13 0.55 0.26 -0.55 8.60 8.99 1lpbB1 GLU 179 HA 0.18 0.09 0.69 -0.75 4.29 4.50 1lpbB1 GLU 179 HB2 0.10 0.07 -0.49 -0.04 2.09 1.72 1lpbB1 GLU 179 HB3 0.08 0.13 0.00 -0.04 1.99 2.16 1lpbB1 GLU 179 HG2 0.07 -0.06 -0.40 -0.04 2.34 1.90 1lpbB1 GLU 179 HG3 0.08 -0.11 -0.03 -0.04 2.34 2.24 1lpbB1 PRO 180 HA 0.04 -0.01 0.47 -0.51 4.44 4.43 1lpbB1 PRO 180 HB2 0.14 0.02 0.02 -0.04 2.28 2.42 1lpbB1 PRO 180 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1lpbB1 PRO 180 HG2 -0.19 0.03 0.11 -0.04 2.03 1.94 1lpbB1 PRO 180 HG3 -0.02 0.03 0.13 -0.04 2.03 2.14 1lpbB1 PRO 180 HD2 0.12 0.06 0.13 -0.04 3.68 3.95 1lpbB1 PRO 180 HD3 0.07 0.19 0.28 -0.04 3.65 4.15 1lpbB1 CYS 181 H -0.04 0.13 0.25 -0.55 8.50 8.29 1lpbB1 CYS 181 HA -0.22 0.28 0.37 -0.75 4.58 4.26 1lpbB1 CYS 181 HB2 -0.34 0.24 0.17 -0.04 2.97 3.00 1lpbB1 CYS 181 HB3 -0.59 0.04 0.21 -0.04 2.97 2.59 1lpbB1 PHE 182 H 0.01 0.19 -0.25 -0.55 8.34 7.73 1lpbB1 PHE 182 HA -0.15 0.20 0.68 -0.75 4.62 4.60 1lpbB1 PHE 182 HB2 -0.13 0.14 -0.13 -0.04 3.15 2.98 1lpbB1 PHE 182 HB3 -0.42 -0.09 -0.09 -0.04 3.06 2.42 1lpbB1 PHE 182 HD2 -0.21 0.05 -0.25 -0.04 7.28 6.84 1lpbB1 PHE 182 HE2 -0.07 0.02 0.03 -0.04 7.38 7.32 1lpbB1 PHE 182 HZ -0.08 0.00 0.06 -0.04 7.32 7.26 1lpbB1 GLN 183 H 0.11 0.51 0.22 -0.55 8.47 8.76 1lpbB1 GLN 183 HE21 0.05 0.03 0.05 -0.04 6.97 7.06 1lpbB1 GLN 183 HE22 0.04 0.05 -0.00 -0.04 7.69 7.74 1lpbB1 GLN 183 HA 0.08 0.07 0.46 -0.75 4.36 4.22 1lpbB1 GLN 183 HB2 0.10 0.03 0.16 -0.04 2.15 2.40 1lpbB1 GLN 183 HB3 0.05 -0.03 0.09 -0.04 2.02 2.08 1lpbB1 GLN 183 HG2 0.05 0.04 -0.04 -0.04 2.40 2.41 1lpbB1 GLN 183 HG3 0.08 0.03 0.10 -0.04 2.39 2.56 1lpbB1 GLY 184 H 0.04 0.16 0.18 -0.55 8.43 8.26 1lpbB1 GLY 184 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 1lpbB1 GLY 184 HA3 -0.00 0.03 0.40 -0.51 4.01 3.92 1lpbB1 THR 185 H -0.01 0.33 -0.64 -0.55 8.28 7.41 1lpbB1 THR 185 HA -0.07 0.04 0.53 -0.75 4.39 4.14 1lpbB1 THR 185 HB -0.13 0.02 0.05 -0.04 4.32 4.21 1lpbB1 THR 185 HG23 -0.11 0.00 -0.38 -0.04 1.22 0.69 1lpbB1 PRO 186 HA -0.06 0.15 0.68 -0.51 4.44 4.70 1lpbB1 PRO 186 HB2 -0.18 -0.06 0.04 -0.04 2.28 2.03 1lpbB1 PRO 186 HB3 -0.10 0.03 0.10 -0.04 2.02 2.01 1lpbB1 PRO 186 HG2 -0.13 0.05 0.06 -0.04 2.03 1.97 1lpbB1 PRO 186 HG3 -0.08 0.07 0.01 -0.04 2.03 1.99 1lpbB1 PRO 186 HD2 -0.16 0.14 0.16 -0.04 3.68 3.78 1lpbB1 PRO 186 HD3 -0.10 0.12 0.14 -0.04 3.65 3.77 1lpbB1 GLU 187 H -0.05 0.15 0.11 -0.55 8.60 8.26 1lpbB1 GLU 187 HA -0.03 0.18 0.14 -0.75 4.29 3.82 1lpbB1 GLU 187 HB2 -0.03 -0.04 -0.00 -0.04 2.09 1.97 1lpbB1 GLU 187 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 1lpbB1 GLU 187 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1lpbB1 GLU 187 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1lpbB1 LEU 188 H -0.14 -0.03 -0.49 -0.55 8.37 7.17 1lpbB1 LEU 188 HA -0.08 0.09 0.40 -0.75 4.35 4.01 1lpbB1 LEU 188 HB2 -0.18 -0.04 0.06 -0.04 1.64 1.44 1lpbB1 LEU 188 HB3 -0.42 -0.04 0.02 -0.04 1.64 1.17 1lpbB1 LEU 188 HG -0.66 0.06 -0.18 -0.04 1.64 0.82 1lpbB1 LEU 188 HD13 0.09 -0.00 0.02 -0.04 0.93 0.99 1lpbB1 LEU 188 HD23 -0.52 -0.01 -0.03 -0.04 0.89 0.29 1lpbB1 VAL 189 H -0.27 0.23 -0.27 -0.55 8.24 7.38 1lpbB1 VAL 189 HA -0.24 0.09 0.42 -0.75 4.13 3.65 1lpbB1 VAL 189 HB -0.24 0.10 0.04 -0.04 2.12 1.98 1lpbB1 VAL 189 HG13 -0.11 0.00 -0.00 -0.04 0.97 0.82 1lpbB1 VAL 189 HG23 -0.87 -0.02 -0.19 -0.04 0.95 -0.17 1lpbB1 ARG 190 H -0.02 0.30 -0.44 -0.55 8.46 7.75 1lpbB1 ARG 190 HA 0.02 0.07 0.75 -0.75 4.34 4.43 1lpbB1 ARG 190 HB2 0.07 -0.05 -0.03 -0.04 1.90 1.85 1lpbB1 ARG 190 HB3 0.04 0.02 -0.18 -0.04 1.80 1.63 1lpbB1 ARG 190 HG2 -0.00 0.03 -0.34 -0.04 1.67 1.32 1lpbB1 ARG 190 HG3 0.01 -0.02 -0.31 -0.04 1.67 1.32 1lpbB1 ARG 190 HD2 0.06 0.05 -0.15 -0.04 3.22 3.14 1lpbB1 ARG 190 HD3 0.01 0.08 -0.35 -0.04 3.22 2.91 1lpbB1 LEU 191 H 0.38 0.02 0.07 -0.55 8.37 8.29 1lpbB1 LEU 191 HA 0.02 0.05 0.43 -0.75 4.35 4.09 1lpbB1 LEU 191 HB2 -0.08 0.03 0.01 -0.04 1.64 1.56 1lpbB1 LEU 191 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1lpbB1 LEU 191 HG -0.07 0.15 -0.19 -0.04 1.64 1.50 1lpbB1 LEU 191 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 1lpbB1 LEU 191 HD23 -0.15 -0.03 -0.14 -0.04 0.89 0.52 1lpbB1 ASP 192 H -0.03 0.30 0.27 -0.55 8.40 8.40 1lpbB1 ASP 192 HA -0.02 0.20 0.41 -0.75 4.63 4.46 1lpbB1 ASP 192 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 1lpbB1 ASP 192 HB3 -0.00 0.14 -0.00 -0.04 2.70 2.80 1lpbB1 PRO 193 HA -0.35 -0.01 0.33 -0.51 4.44 3.91 1lpbB1 PRO 193 HB2 -0.08 0.05 -0.05 -0.04 2.28 2.16 1lpbB1 PRO 193 HB3 -0.58 0.04 -0.05 -0.04 2.02 1.40 1lpbB1 PRO 193 HG2 -0.04 0.05 -0.10 -0.04 2.03 1.90 1lpbB1 PRO 193 HG3 -0.15 -0.07 -0.32 -0.04 2.03 1.45 1lpbB1 PRO 193 HD2 -0.03 0.08 0.07 -0.04 3.68 3.75 1lpbB1 PRO 193 HD3 -0.04 0.18 -0.01 -0.04 3.65 3.74 1lpbB1 SER 194 H -0.03 0.04 -0.41 -0.55 8.46 7.51 1lpbB1 SER 194 HA 0.04 0.21 0.40 -0.75 4.49 4.39 1lpbB1 SER 194 HB2 0.03 0.04 0.03 -0.04 3.95 4.00 1lpbB1 SER 194 HB3 0.02 -0.06 0.01 -0.04 3.93 3.85 1lpbB1 ASP 195 H -0.02 0.34 -0.29 -0.55 8.40 7.89 1lpbB1 ASP 195 HA 0.02 0.08 0.33 -0.75 4.63 4.31 1lpbB1 ASP 195 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.68 1lpbB1 ASP 195 HB3 0.01 -0.13 0.06 -0.04 2.70 2.60 1lpbB1 ALA 196 H 0.02 0.37 -0.29 -0.55 8.40 7.96 1lpbB1 ALA 196 HA 0.06 0.12 0.62 -0.75 4.34 4.38 1lpbB1 ALA 196 HB3 0.04 -0.00 -0.28 -0.04 1.41 1.12 1lpbB1 LYS 197 H 0.10 0.71 0.05 -0.55 8.42 8.72 1lpbB1 LYS 197 HA 0.12 0.04 0.42 -0.75 4.32 4.13 1lpbB1 LYS 197 HB2 0.12 0.28 0.20 -0.04 1.87 2.43 1lpbB1 LYS 197 HB3 0.08 -0.14 0.11 -0.04 1.79 1.79 1lpbB1 LYS 197 HG2 0.06 0.21 0.01 -0.04 1.46 1.70 1lpbB1 LYS 197 HG3 0.06 0.03 -0.32 -0.04 1.46 1.18 1lpbB1 LYS 197 HD2 0.03 -0.05 0.00 -0.04 1.69 1.62 1lpbB1 LYS 197 HD3 0.03 -0.08 0.03 -0.04 1.68 1.62 1lpbB1 LYS 197 HE2 0.02 -0.12 0.03 -0.04 2.99 2.88 1lpbB1 LYS 197 HE3 0.04 -0.01 0.07 -0.04 2.99 3.05 1lpbB1 PHE 198 H 0.21 0.18 -0.33 -0.55 8.34 7.85 1lpbB1 PHE 198 HA 0.38 0.05 0.53 -0.75 4.62 4.83 1lpbB1 PHE 198 HB2 0.01 0.11 -0.04 -0.04 3.15 3.19 1lpbB1 PHE 198 HB3 0.04 0.13 0.07 -0.04 3.06 3.26 1lpbB1 PHE 198 HD2 0.07 0.04 -0.04 -0.04 7.28 7.32 1lpbB1 PHE 198 HE2 0.06 -0.04 -0.14 -0.04 7.38 7.22 1lpbB1 PHE 198 HZ 0.09 -0.03 -0.20 -0.04 7.32 7.14 1lpbB1 VAL 199 H 0.33 0.20 0.16 -0.55 8.24 8.39 1lpbB1 VAL 199 HA -0.29 0.29 1.01 -0.75 4.13 4.38 1lpbB1 VAL 199 HB -0.31 -0.17 0.19 -0.04 2.12 1.79 1lpbB1 VAL 199 HG13 -0.14 -0.00 -0.24 -0.04 0.97 0.54 1lpbB1 VAL 199 HG23 -0.11 0.08 -0.16 -0.04 0.95 0.72 1lpbB1 ASP 200 H -0.37 0.63 0.32 -0.55 8.40 8.43 1lpbB1 ASP 200 HA -0.06 0.18 1.12 -0.75 4.63 5.12 1lpbB1 ASP 200 HB2 0.17 -0.01 0.06 -0.04 2.71 2.89 1lpbB1 ASP 200 HB3 -0.15 0.05 0.02 -0.04 2.70 2.57 1lpbB1 VAL 201 H 0.06 0.80 0.42 -0.55 8.24 8.97 1lpbB1 VAL 201 HA -0.09 0.25 1.25 -0.75 4.13 4.79 1lpbB1 VAL 201 HB -0.12 -0.06 0.07 -0.04 2.12 1.97 1lpbB1 VAL 201 HG13 -0.41 0.03 -0.14 -0.04 0.97 0.41 1lpbB1 VAL 201 HG23 -0.10 -0.02 -0.35 -0.04 0.95 0.44 1lpbB1 ILE 202 H -0.12 0.52 0.31 -0.55 8.25 8.41 1lpbB1 ILE 202 HA 0.01 0.18 0.88 -0.75 4.18 4.49 1lpbB1 ILE 202 HB -0.07 -0.08 0.23 -0.04 1.89 1.93 1lpbB1 ILE 202 HG12 -0.14 0.03 -0.09 -0.04 1.49 1.24 1lpbB1 ILE 202 HG13 -0.03 -0.01 -0.14 -0.04 1.21 0.98 1lpbB1 ILE 202 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1lpbB1 ILE 202 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.74 1lpbB1 HIS 203 H -0.06 0.85 0.35 -0.55 8.41 9.00 1lpbB1 HIS 203 HA -0.07 -0.02 0.84 -0.75 4.63 4.62 1lpbB1 HIS 203 HB2 -0.50 0.11 0.26 -0.04 3.26 3.10 1lpbB1 HIS 203 HB3 0.02 0.04 0.07 -0.04 3.20 3.28 1lpbB1 HIS 203 HD2 -0.77 0.06 -0.10 -0.04 6.97 6.12 1lpbB1 HIS 203 HE1 0.03 0.31 -0.30 -0.04 7.75 7.75 1lpbB1 THR 204 H 0.03 0.07 0.12 -0.55 8.28 7.95 1lpbB1 THR 204 HA 0.08 0.27 0.92 -0.75 4.39 4.91 1lpbB1 THR 204 HB -0.07 0.03 0.02 -0.04 4.32 4.26 1lpbB1 THR 204 HG23 -0.04 -0.02 -0.35 -0.04 1.22 0.77 1lpbB1 ASP 205 H 0.09 0.05 -0.06 -0.55 8.40 7.93 1lpbB1 ASP 205 HA 0.02 0.27 0.62 -0.75 4.63 4.78 1lpbB1 ASP 205 HB2 0.06 -0.03 -0.48 -0.04 2.71 2.22 1lpbB1 ASP 205 HB3 0.15 -0.03 0.04 -0.04 2.70 2.82 1lpbB1 GLY 206 H 0.09 0.71 0.04 -0.55 8.43 8.73 1lpbB1 GLY 206 HA2 0.10 0.27 -0.02 -0.51 4.01 3.85 1lpbB1 GLY 206 HA3 0.12 0.06 0.14 -0.51 4.01 3.83 1lpbB1 ALA 207 H -0.01 0.03 -0.45 -0.55 8.40 7.43 1lpbB1 ALA 207 HA -0.00 0.07 0.47 -0.75 4.34 4.13 1lpbB1 ALA 207 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 1lpbB1 PRO 208 HA -0.00 0.04 0.38 -0.51 4.44 4.35 1lpbB1 PRO 208 HB2 -0.02 -0.09 -0.12 -0.04 2.28 2.00 1lpbB1 PRO 208 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1lpbB1 PRO 208 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1lpbB1 PRO 208 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 1lpbB1 PRO 208 HD2 -0.02 0.04 0.16 -0.04 3.68 3.81 1lpbB1 PRO 208 HD3 -0.00 0.19 0.23 -0.04 3.65 4.03 1lpbB1 ILE 209 H -0.01 0.15 0.17 -0.55 8.25 8.01 1lpbB1 ILE 209 HA -0.07 0.11 0.44 -0.75 4.18 3.90 1lpbB1 ILE 209 HB -0.00 0.12 0.15 -0.04 1.89 2.12 1lpbB1 ILE 209 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.41 1lpbB1 ILE 209 HG13 -0.03 -0.03 0.00 -0.04 1.21 1.12 1lpbB1 ILE 209 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.89 1lpbB1 ILE 209 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 1lpbB1 VAL 210 H -0.02 0.14 -0.15 -0.55 8.24 7.65 1lpbB1 VAL 210 HA -0.03 0.22 0.85 -0.75 4.13 4.41 1lpbB1 VAL 210 HB -0.02 0.05 -0.04 -0.04 2.12 2.07 1lpbB1 VAL 210 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 1lpbB1 VAL 210 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1lpbB1 PRO 211 HA -0.03 0.08 0.38 -0.51 4.44 4.37 1lpbB1 PRO 211 HB2 -0.02 0.06 0.04 -0.04 2.28 2.31 1lpbB1 PRO 211 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1lpbB1 PRO 211 HG2 -0.02 0.06 0.00 -0.04 2.03 2.02 1lpbB1 PRO 211 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1lpbB1 PRO 211 HD2 -0.02 0.08 0.26 -0.04 3.68 3.96 1lpbB1 PRO 211 HD3 -0.02 0.12 0.25 -0.04 3.65 3.96 1lpbB1 ASN 212 H -0.04 0.12 -0.23 -0.55 8.53 7.83 1lpbB1 ASN 212 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1lpbB1 ASN 212 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1lpbB1 ASN 212 HA -0.07 0.04 0.22 -0.75 4.76 4.20 1lpbB1 ASN 212 HB2 -0.07 0.20 -0.18 -0.04 2.88 2.79 1lpbB1 ASN 212 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.67 1lpbB1 LEU 213 H -0.09 0.20 -0.54 -0.55 8.37 7.39 1lpbB1 LEU 213 HA -0.17 0.10 0.43 -0.75 4.35 3.95 1lpbB1 LEU 213 HB2 -0.18 0.17 -0.31 -0.04 1.64 1.28 1lpbB1 LEU 213 HB3 -0.37 -0.10 0.33 -0.04 1.64 1.45 1lpbB1 LEU 213 HG -0.08 -0.05 0.04 -0.04 1.64 1.50 1lpbB1 LEU 213 HD13 -0.01 -0.03 0.08 -0.04 0.93 0.93 1lpbB1 LEU 213 HD23 -0.06 0.14 0.05 -0.04 0.89 0.99 1lpbB1 GLY 214 H -0.15 0.45 -0.45 -0.55 8.43 7.74 1lpbB1 GLY 214 HA2 -0.31 -0.04 0.75 -0.51 4.01 3.90 1lpbB1 GLY 214 HA3 -0.12 0.22 0.25 -0.51 4.01 3.85 1lpbB1 PHE 215 H -0.52 0.18 0.22 -0.55 8.34 7.67 1lpbB1 PHE 215 HA -0.15 0.04 0.50 -0.75 4.62 4.26 1lpbB1 PHE 215 HB2 -0.50 -0.05 0.12 -0.04 3.15 2.68 1lpbB1 PHE 215 HB3 -0.51 -0.09 0.12 -0.04 3.06 2.54 1lpbB1 PHE 215 HD2 -0.22 -0.08 0.06 -0.04 7.28 7.00 1lpbB1 PHE 215 HE2 -0.10 0.03 0.12 -0.04 7.38 7.39 1lpbB1 PHE 215 HZ -0.08 0.04 0.12 -0.04 7.32 7.35 1lpbB1 GLY 216 H 0.07 0.40 -0.14 -0.55 8.43 8.21 1lpbB1 GLY 216 HA2 0.11 0.28 0.69 -0.51 4.01 4.58 1lpbB1 GLY 216 HA3 0.13 -0.16 0.10 -0.51 4.01 3.57 1lpbB1 MET 217 H 0.10 0.41 -0.01 -0.55 8.47 8.42 1lpbB1 MET 217 HA 0.12 0.17 0.70 -0.75 4.52 4.75 1lpbB1 MET 217 HB2 0.16 -0.15 0.07 -0.04 2.15 2.19 1lpbB1 MET 217 HB3 0.14 -0.02 -0.03 -0.04 2.03 2.09 1lpbB1 MET 217 HG2 0.09 0.16 -0.08 -0.04 2.63 2.76 1lpbB1 MET 217 HG3 0.14 0.06 -0.10 -0.04 2.56 2.62 1lpbB1 MET 217 HE3 0.14 -0.00 -0.15 -0.04 2.10 2.04 1lpbB1 SER 218 H 0.12 0.05 0.18 -0.55 8.46 8.26 1lpbB1 SER 218 HA 0.17 0.18 0.80 -0.75 4.49 4.89 1lpbB1 SER 218 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1lpbB1 SER 218 HB3 0.07 0.26 0.11 -0.04 3.93 4.32 1lpbB1 GLN 219 H 0.12 -0.12 0.06 -0.55 8.47 7.98 1lpbB1 GLN 219 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1lpbB1 GLN 219 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 1lpbB1 GLN 219 HA 0.08 0.04 0.41 -0.75 4.36 4.14 1lpbB1 GLN 219 HB2 0.07 -0.04 0.10 -0.04 2.15 2.24 1lpbB1 GLN 219 HB3 0.11 -0.04 0.03 -0.04 2.02 2.09 1lpbB1 GLN 219 HG2 0.08 0.17 -0.36 -0.04 2.40 2.25 1lpbB1 GLN 219 HG3 0.06 -0.01 0.03 -0.04 2.39 2.44 1lpbB1 VAL 220 H 0.09 0.10 0.15 -0.55 8.24 8.03 1lpbB1 VAL 220 HA 0.19 0.01 0.46 -0.75 4.13 4.04 1lpbB1 VAL 220 HB 0.09 -0.02 0.18 -0.04 2.12 2.32 1lpbB1 VAL 220 HG13 0.07 0.01 -0.03 -0.04 0.97 0.98 1lpbB1 VAL 220 HG23 0.19 0.03 -0.03 -0.04 0.95 1.10 1lpbB1 VAL 221 H 0.15 0.10 0.06 -0.55 8.24 8.00 1lpbB1 VAL 221 HA 0.04 0.29 0.95 -0.75 4.13 4.65 1lpbB1 VAL 221 HB 0.01 0.01 -0.15 -0.04 2.12 1.94 1lpbB1 VAL 221 HG13 0.09 0.02 -0.33 -0.04 0.97 0.70 1lpbB1 VAL 221 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1lpbB1 GLY 222 H 0.03 0.07 -0.11 -0.55 8.43 7.87 1lpbB1 GLY 222 HA2 -0.16 0.23 0.78 -0.51 4.01 4.35 1lpbB1 GLY 222 HA3 -0.09 0.05 0.18 -0.51 4.01 3.64 1lpbB1 HIS 223 H -0.07 0.75 0.40 -0.55 8.41 8.94 1lpbB1 HIS 223 HA 0.11 -0.02 0.91 -0.75 4.63 4.88 1lpbB1 HIS 223 HB2 0.26 -0.03 0.33 -0.04 3.26 3.78 1lpbB1 HIS 223 HB3 0.26 0.45 0.30 -0.04 3.20 4.16 1lpbB1 HIS 223 HD2 0.10 -0.04 0.00 -0.04 6.97 6.98 1lpbB1 HIS 223 HE1 0.12 0.29 -0.26 -0.04 7.75 7.86 1lpbB1 LEU 224 H 0.19 0.29 0.35 -0.55 8.37 8.64 1lpbB1 LEU 224 HA 0.20 0.34 1.03 -0.75 4.35 5.17 1lpbB1 LEU 224 HB2 0.22 -0.13 0.20 -0.04 1.64 1.90 1lpbB1 LEU 224 HB3 -0.34 0.02 -0.01 -0.04 1.64 1.26 1lpbB1 LEU 224 HG 0.44 0.06 -0.02 -0.04 1.64 2.08 1lpbB1 LEU 224 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1lpbB1 LEU 224 HD23 0.14 0.04 -0.11 -0.04 0.89 0.91 1lpbB1 ASP 225 H 0.05 0.92 0.14 -0.55 8.40 8.96 1lpbB1 ASP 225 HA -0.01 0.11 1.00 -0.75 4.63 4.99 1lpbB1 ASP 225 HB2 0.08 0.10 -0.04 -0.04 2.71 2.81 1lpbB1 ASP 225 HB3 -0.20 0.06 -0.06 -0.04 2.70 2.47 1lpbB1 PHE 226 H 0.09 0.76 0.34 -0.55 8.34 8.98 1lpbB1 PHE 226 HA -0.03 0.22 0.87 -0.75 4.62 4.92 1lpbB1 PHE 226 HB2 -0.10 -0.04 0.14 -0.04 3.15 3.11 1lpbB1 PHE 226 HB3 -0.06 -0.01 -0.08 -0.04 3.06 2.86 1lpbB1 PHE 226 HD2 -0.04 0.03 -0.19 -0.04 7.28 7.04 1lpbB1 PHE 226 HE2 -0.18 0.07 -0.20 -0.04 7.38 7.03 1lpbB1 PHE 226 HZ -0.39 0.06 -0.30 -0.04 7.32 6.64 1lpbB1 PHE 227 H 0.10 0.63 0.21 -0.55 8.34 8.72 1lpbB1 PHE 227 HA 0.09 0.30 1.00 -0.75 4.62 5.26 1lpbB1 PHE 227 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.15 1lpbB1 PHE 227 HB3 0.04 0.03 -0.30 -0.04 3.06 2.79 1lpbB1 PHE 227 HD2 -0.31 0.08 -0.05 -0.04 7.28 6.95 1lpbB1 PHE 227 HE2 -0.43 0.08 -0.07 -0.04 7.38 6.92 1lpbB1 PHE 227 HZ -0.36 -0.00 -0.12 -0.04 7.32 6.80 1lpbB1 PRO 228 HA 0.10 0.28 0.60 -0.51 4.44 4.91 1lpbB1 PRO 228 HB2 -0.11 0.02 -0.01 -0.04 2.28 2.13 1lpbB1 PRO 228 HB3 -0.06 0.03 -0.02 -0.04 2.02 1.93 1lpbB1 PRO 228 HG2 0.17 0.02 0.02 -0.04 2.03 2.21 1lpbB1 PRO 228 HG3 0.15 -0.02 -0.09 -0.04 2.03 2.03 1lpbB1 PRO 228 HD2 0.10 0.44 0.16 -0.04 3.68 4.34 1lpbB1 PRO 228 HD3 0.09 0.03 -0.19 -0.04 3.65 3.54 1lpbB1 ASN 229 H 0.12 0.76 0.54 -0.55 8.53 9.40 1lpbB1 ASN 229 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 1lpbB1 ASN 229 HD22 0.12 0.03 -0.15 -0.04 7.74 7.71 1lpbB1 ASN 229 HA 0.15 0.02 0.41 -0.75 4.76 4.58 1lpbB1 ASN 229 HB2 0.06 0.08 -0.15 -0.04 2.88 2.83 1lpbB1 ASN 229 HB3 0.08 0.07 0.27 -0.04 2.79 3.17 1lpbB1 GLY 230 H -0.30 0.42 -0.53 -0.55 8.43 7.47 1lpbB1 GLY 230 HA2 -0.93 -0.04 0.34 -0.51 4.01 2.87 1lpbB1 GLY 230 HA3 -0.83 0.12 0.82 -0.51 4.01 3.61 1lpbB1 GLY 231 H -0.02 0.60 -0.35 -0.55 8.43 8.11 1lpbB1 GLY 231 HA2 0.13 0.24 0.20 -0.51 4.01 4.07 1lpbB1 GLY 231 HA3 0.28 0.06 0.31 -0.51 4.01 4.15 1lpbB1 VAL 232 H -0.00 0.10 -0.42 -0.55 8.24 7.37 1lpbB1 VAL 232 HA 0.03 0.00 0.78 -0.75 4.13 4.19 1lpbB1 VAL 232 HB 0.00 0.00 -0.05 -0.04 2.12 2.04 1lpbB1 VAL 232 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 1lpbB1 VAL 232 HG23 0.02 0.06 -0.32 -0.04 0.95 0.67 1lpbB1 GLU 233 H 0.01 0.17 0.03 -0.55 8.60 8.26 1lpbB1 GLU 233 HA 0.00 0.12 0.85 -0.75 4.29 4.51 1lpbB1 GLU 233 HB2 0.01 -0.02 -0.14 -0.04 2.09 1.90 1lpbB1 GLU 233 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1lpbB1 GLU 233 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 1lpbB1 GLU 233 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.23 1lpbB1 MET 234 H 0.02 0.11 0.09 -0.55 8.47 8.14 1lpbB1 MET 234 HA 0.09 0.23 0.84 -0.75 4.52 4.92 1lpbB1 MET 234 HB2 0.01 -0.10 0.04 -0.04 2.15 2.05 1lpbB1 MET 234 HB3 0.11 0.13 -0.03 -0.04 2.03 2.19 1lpbB1 MET 234 HG2 0.01 0.06 -0.06 -0.04 2.63 2.61 1lpbB1 MET 234 HG3 -0.07 0.01 0.02 -0.04 2.56 2.48 1lpbB1 MET 234 HE3 0.06 0.09 -0.28 -0.04 2.10 1.93 1lpbB1 PRO 235 HA 0.08 -0.07 0.48 -0.51 4.44 4.42 1lpbB1 PRO 235 HB2 0.12 0.01 -0.08 -0.04 2.28 2.29 1lpbB1 PRO 235 HB3 0.10 0.03 0.09 -0.04 2.02 2.20 1lpbB1 PRO 235 HG2 0.17 0.19 -0.06 -0.04 2.03 2.29 1lpbB1 PRO 235 HG3 0.13 0.09 0.01 -0.04 2.03 2.22 1lpbB1 PRO 235 HD2 0.13 0.07 0.24 -0.04 3.68 4.07 1lpbB1 PRO 235 HD3 0.11 0.18 0.19 -0.04 3.65 4.09 1lpbB1 GLY 236 H 0.07 0.09 0.17 -0.55 8.43 8.21 1lpbB1 GLY 236 HA2 0.06 -0.03 0.30 -0.51 4.01 3.83 1lpbB1 GLY 236 HA3 0.10 0.35 0.63 -0.51 4.01 4.57 1lpbB1 CYS 237 H 0.05 0.31 -0.21 -0.55 8.50 8.10 1lpbB1 CYS 237 HA 0.02 0.19 0.77 -0.75 4.58 4.81 1lpbB1 CYS 237 HB2 0.02 0.27 0.18 -0.04 2.97 3.40 1lpbB1 CYS 237 HB3 -0.01 -0.05 0.05 -0.04 2.97 2.91 1lpbB1 LYS 238 H 0.03 0.05 0.01 -0.55 8.42 7.95 1lpbB1 LYS 238 HA 0.02 0.23 0.45 -0.75 4.32 4.26 1lpbB1 LYS 238 HB2 0.02 -0.05 0.13 -0.04 1.87 1.92 1lpbB1 LYS 238 HB3 0.02 0.01 0.20 -0.04 1.79 1.98 1lpbB1 LYS 238 HG2 -0.00 0.08 0.00 -0.04 1.46 1.49 1lpbB1 LYS 238 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 1lpbB1 LYS 238 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1lpbB1 LYS 238 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1lpbB1 LYS 238 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1lpbB1 LYS 238 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1lpbB1 LYS 239 H 0.04 0.55 -0.44 -0.55 8.42 8.02 1lpbB1 LYS 239 HA 0.04 0.04 0.44 -0.75 4.32 4.08 1lpbB1 LYS 239 HB2 0.05 0.06 -0.10 -0.04 1.87 1.84 1lpbB1 LYS 239 HB3 0.04 -0.12 0.02 -0.04 1.79 1.69 1lpbB1 LYS 239 HG2 0.04 -0.07 -0.08 -0.04 1.46 1.30 1lpbB1 LYS 239 HG3 0.04 0.09 -0.24 -0.04 1.46 1.31 1lpbB1 LYS 239 HD2 0.04 0.08 -0.08 -0.04 1.69 1.69 1lpbB1 LYS 239 HD3 0.04 -0.07 -0.16 -0.04 1.68 1.44 1lpbB1 LYS 239 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1lpbB1 LYS 239 HE3 0.04 -0.09 -0.02 -0.04 2.99 2.88 1lpbB1 ASN 240 H 0.04 0.07 0.13 -0.55 8.53 8.22 1lpbB1 ASN 240 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1lpbB1 ASN 240 HD22 0.02 0.07 0.05 -0.04 7.74 7.84 1lpbB1 ASN 240 HA 0.06 0.19 0.50 -0.75 4.76 4.75 1lpbB1 ASN 240 HB2 0.03 -0.05 0.13 -0.04 2.88 2.95 1lpbB1 ASN 240 HB3 0.03 0.11 0.12 -0.04 2.79 3.00 1lpbB1 ILE 241 H 0.07 0.19 0.17 -0.55 8.25 8.13 1lpbB1 ILE 241 HA 0.14 0.15 0.34 -0.75 4.18 4.05 1lpbB1 ILE 241 HB 0.12 0.08 0.17 -0.04 1.89 2.22 1lpbB1 ILE 241 HG12 -0.43 0.03 0.08 -0.04 1.49 1.13 1lpbB1 ILE 241 HG13 -0.18 0.05 0.03 -0.04 1.21 1.07 1lpbB1 ILE 241 HG23 -0.01 0.00 0.06 -0.04 0.93 0.95 1lpbB1 ILE 241 HD13 -0.26 -0.01 -0.19 -0.04 0.88 0.38 1lpbB1 LEU 242 H 0.00 0.08 -0.18 -0.55 8.37 7.73 1lpbB1 LEU 242 HA -0.03 0.10 0.36 -0.75 4.35 4.02 1lpbB1 LEU 242 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1lpbB1 LEU 242 HB3 0.00 0.06 -0.05 -0.04 1.64 1.61 1lpbB1 LEU 242 HG -0.01 0.01 0.01 -0.04 1.64 1.60 1lpbB1 LEU 242 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1lpbB1 LEU 242 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 1lpbB1 SER 243 H 0.02 0.16 -0.29 -0.55 8.46 7.81 1lpbB1 SER 243 HA 0.02 0.15 0.37 -0.75 4.49 4.28 1lpbB1 SER 243 HB2 0.03 0.07 0.00 -0.04 3.95 4.01 1lpbB1 SER 243 HB3 0.03 0.04 -0.02 -0.04 3.93 3.93 1lpbB1 GLN 244 H 0.06 0.40 -0.22 -0.55 8.47 8.16 1lpbB1 GLN 244 HE21 0.01 -0.08 0.18 -0.04 6.97 7.04 1lpbB1 GLN 244 HE22 0.04 -0.06 0.06 -0.04 7.69 7.69 1lpbB1 GLN 244 HA 0.06 0.06 0.36 -0.75 4.36 4.09 1lpbB1 GLN 244 HB2 0.17 -0.00 0.05 -0.04 2.15 2.33 1lpbB1 GLN 244 HB3 0.14 0.02 -0.10 -0.04 2.02 2.04 1lpbB1 GLN 244 HG2 0.08 -0.09 -0.21 -0.04 2.40 2.14 1lpbB1 GLN 244 HG3 0.17 0.02 -0.12 -0.04 2.39 2.41 1lpbB1 ILE 245 H 0.03 0.38 -0.21 -0.55 8.25 7.89 1lpbB1 ILE 245 HA 0.04 -0.05 0.19 -0.75 4.18 3.60 1lpbB1 ILE 245 HB -0.05 0.10 0.09 -0.04 1.89 1.98 1lpbB1 ILE 245 HG12 -0.03 -0.06 -0.12 -0.04 1.49 1.24 1lpbB1 ILE 245 HG13 -0.06 0.03 -0.02 -0.04 1.21 1.12 1lpbB1 ILE 245 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1lpbB1 ILE 245 HD13 -0.43 -0.01 -0.02 -0.04 0.88 0.38 1lpbB1 VAL 246 H 0.01 0.39 -0.35 -0.55 8.24 7.74 1lpbB1 VAL 246 HA 0.03 0.04 0.62 -0.75 4.13 4.07 1lpbB1 VAL 246 HB 0.01 0.03 0.19 -0.04 2.12 2.32 1lpbB1 VAL 246 HG13 0.02 -0.03 0.03 -0.04 0.97 0.94 1lpbB1 VAL 246 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1lpbB1 ASP 247 H 0.03 0.26 -0.47 -0.55 8.40 7.68 1lpbB1 ASP 247 HA 0.03 0.20 0.83 -0.75 4.63 4.93 1lpbB1 ASP 247 HB2 0.03 0.39 0.09 -0.04 2.71 3.18 1lpbB1 ASP 247 HB3 0.03 -0.18 -0.00 -0.04 2.70 2.51 1lpbB1 ILE 248 H 0.02 0.20 0.14 -0.55 8.25 8.06 1lpbB1 ILE 248 HA 0.02 0.08 0.29 -0.75 4.18 3.81 1lpbB1 ILE 248 HB 0.02 0.03 0.11 -0.04 1.89 2.01 1lpbB1 ILE 248 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 1lpbB1 ILE 248 HG13 0.02 0.03 -0.18 -0.04 1.21 1.03 1lpbB1 ILE 248 HG23 0.01 0.01 0.09 -0.04 0.93 1.01 1lpbB1 ILE 248 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1lpbB1 ASP 249 H 0.04 0.09 -0.68 -0.55 8.40 7.30 1lpbB1 ASP 249 HA 0.05 0.23 0.89 -0.75 4.63 5.05 1lpbB1 ASP 249 HB2 0.05 -0.00 -0.01 -0.04 2.71 2.71 1lpbB1 ASP 249 HB3 0.07 -0.07 0.14 -0.04 2.70 2.80 1lpbB1 GLY 250 H 0.05 0.50 -0.03 -0.55 8.43 8.40 1lpbB1 GLY 250 HA2 0.06 0.05 0.36 -0.51 4.01 3.98 1lpbB1 GLY 250 HA3 0.09 0.14 0.78 -0.51 4.01 4.51 1lpbB1 ILE 251 H 0.09 0.15 0.18 -0.55 8.25 8.12 1lpbB1 ILE 251 HA 0.08 0.39 0.50 -0.75 4.18 4.39 1lpbB1 ILE 251 HB 0.11 -0.06 0.21 -0.04 1.89 2.11 1lpbB1 ILE 251 HG12 0.05 0.02 0.05 -0.04 1.49 1.57 1lpbB1 ILE 251 HG13 0.05 0.10 0.05 -0.04 1.21 1.37 1lpbB1 ILE 251 HG23 0.13 0.01 -0.08 -0.04 0.93 0.95 1lpbB1 ILE 251 HD13 0.05 -0.02 0.09 -0.04 0.88 0.96 1lpbB1 TRP 252 H 0.30 0.12 0.00 -0.55 7.97 7.83 1lpbB1 TRP 252 HE1 0.04 -0.07 0.01 -0.04 10.20 10.13 1lpbB1 TRP 252 HA 0.03 0.06 0.31 -0.75 4.62 4.27 1lpbB1 TRP 252 HB2 0.02 0.02 0.12 -0.04 3.23 3.36 1lpbB1 TRP 252 HB3 0.04 0.02 0.06 -0.04 3.23 3.31 1lpbB1 TRP 252 HD1 0.05 0.01 -0.04 -0.04 7.22 7.19 1lpbB1 TRP 252 HE3 0.03 -0.02 0.04 -0.04 7.59 7.59 1lpbB1 TRP 252 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.39 1lpbB1 TRP 252 HZ3 0.02 0.03 -0.01 -0.04 7.13 7.13 1lpbB1 TRP 252 HH2 -0.01 0.05 -0.01 -0.04 7.19 7.18 1lpbB1 GLU 253 H 0.15 0.18 -0.35 -0.55 8.60 8.03 1lpbB1 GLU 253 HA -0.18 0.00 0.45 -0.75 4.29 3.81 1lpbB1 GLU 253 HB2 0.05 0.15 -0.08 -0.04 2.09 2.17 1lpbB1 GLU 253 HB3 0.01 0.00 -0.05 -0.04 1.99 1.91 1lpbB1 GLU 253 HG2 0.11 -0.08 0.00 -0.04 2.34 2.33 1lpbB1 GLU 253 HG3 0.08 0.09 0.02 -0.04 2.34 2.49 1lpbB1 GLY 254 H 0.04 0.45 -0.12 -0.55 8.43 8.25 1lpbB1 GLY 254 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1lpbB1 GLY 254 HA3 0.04 0.25 0.47 -0.51 4.01 4.26 1lpbB1 THR 255 H 0.03 0.76 -0.02 -0.55 8.28 8.49 1lpbB1 THR 255 HA 0.10 0.01 0.42 -0.75 4.39 4.16 1lpbB1 THR 255 HB 0.05 0.06 0.10 -0.04 4.32 4.48 1lpbB1 THR 255 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.20 1lpbB1 ARG 256 H -0.30 0.52 -0.15 -0.55 8.46 7.98 1lpbB1 ARG 256 HA -0.24 0.01 0.40 -0.75 4.34 3.76 1lpbB1 ARG 256 HB2 -0.31 0.20 0.19 -0.04 1.90 1.94 1lpbB1 ARG 256 HB3 -0.24 -0.07 0.01 -0.04 1.80 1.46 1lpbB1 ARG 256 HG2 -0.78 -0.06 0.04 -0.04 1.67 0.84 1lpbB1 ARG 256 HG3 -1.35 0.17 0.14 -0.04 1.67 0.58 1lpbB1 ARG 256 HD2 -1.50 -0.08 -0.04 -0.04 3.22 1.56 1lpbB1 ARG 256 HD3 -0.61 0.01 -0.03 -0.04 3.22 2.56 1lpbB1 ASP 257 H -0.08 0.61 -0.24 -0.55 8.40 8.14 1lpbB1 ASP 257 HA -0.06 -0.08 0.21 -0.75 4.63 3.96 1lpbB1 ASP 257 HB2 -0.01 0.17 0.10 -0.04 2.71 2.94 1lpbB1 ASP 257 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 1lpbB1 PHE 258 H 0.12 0.48 -0.26 -0.55 8.34 8.13 1lpbB1 PHE 258 HA -0.00 0.02 0.45 -0.75 4.62 4.33 1lpbB1 PHE 258 HB2 0.00 -0.03 0.07 -0.04 3.15 3.14 1lpbB1 PHE 258 HB3 -0.01 0.12 0.19 -0.04 3.06 3.33 1lpbB1 PHE 258 HD2 0.01 0.01 -0.00 -0.04 7.28 7.26 1lpbB1 PHE 258 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 1lpbB1 PHE 258 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 1lpbB1 ALA 259 H 0.05 0.45 -0.27 -0.55 8.40 8.08 1lpbB1 ALA 259 HA -0.18 0.05 0.44 -0.75 4.34 3.90 1lpbB1 ALA 259 HB3 0.02 0.00 0.11 -0.04 1.41 1.51 1lpbB1 ALA 260 H -0.02 0.42 -0.11 -0.55 8.40 8.15 1lpbB1 ALA 260 HA 0.10 0.11 0.51 -0.75 4.34 4.30 1lpbB1 ALA 260 HB3 0.29 0.01 0.03 -0.04 1.41 1.69 1lpbB1 CYS 261 H -0.04 0.45 0.09 -0.55 8.50 8.44 1lpbB1 CYS 261 HA -0.09 0.01 0.30 -0.75 4.58 4.04 1lpbB1 CYS 261 HB2 -0.03 0.41 0.24 -0.04 2.97 3.55 1lpbB1 CYS 261 HB3 -0.04 -0.10 0.20 -0.04 2.97 2.99 1lpbB1 ASN 262 H -0.04 0.18 -0.02 -0.55 8.53 8.10 1lpbB1 ASN 262 HD21 -0.04 -0.05 0.17 -0.04 7.03 7.07 1lpbB1 ASN 262 HD22 -0.06 0.04 0.13 -0.04 7.74 7.81 1lpbB1 ASN 262 HA -0.08 0.06 0.35 -0.75 4.76 4.33 1lpbB1 ASN 262 HB2 -0.03 -0.07 0.12 -0.04 2.88 2.86 1lpbB1 ASN 262 HB3 -0.02 0.37 -0.02 -0.04 2.79 3.08 1lpbB1 HIS 263 H 0.10 0.12 -0.27 -0.55 8.41 7.81 1lpbB1 HIS 263 HA -0.02 -0.02 0.28 -0.75 4.63 4.11 1lpbB1 HIS 263 HB2 0.24 -0.02 0.11 -0.04 3.26 3.56 1lpbB1 HIS 263 HB3 0.12 0.21 0.10 -0.04 3.20 3.58 1lpbB1 HIS 263 HD2 0.07 0.03 -0.06 -0.04 6.97 6.97 1lpbB1 HIS 263 HE1 -0.19 0.22 0.05 -0.04 7.75 7.79 1lpbB1 LEU 264 H -0.14 0.58 -0.22 -0.55 8.37 8.04 1lpbB1 LEU 264 HA -0.86 0.02 0.55 -0.75 4.35 3.31 1lpbB1 LEU 264 HB2 -0.38 0.13 -0.03 -0.04 1.64 1.32 1lpbB1 LEU 264 HB3 -0.82 -0.11 0.05 -0.04 1.64 0.72 1lpbB1 LEU 264 HG -0.05 0.30 0.01 -0.04 1.64 1.86 1lpbB1 LEU 264 HD13 -0.10 -0.02 -0.22 -0.04 0.93 0.56 1lpbB1 LEU 264 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1lpbB1 ARG 265 H -0.43 0.50 -0.50 -0.55 8.46 7.48 1lpbB1 ARG 265 HA -0.78 0.02 0.30 -0.75 4.34 3.12 1lpbB1 ARG 265 HB2 -0.47 0.30 0.14 -0.04 1.90 1.83 1lpbB1 ARG 265 HB3 -1.40 -0.07 -0.06 -0.04 1.80 0.23 1lpbB1 ARG 265 HG2 -0.25 0.21 -0.10 -0.04 1.67 1.49 1lpbB1 ARG 265 HG3 -0.18 -0.03 -0.08 -0.04 1.67 1.33 1lpbB1 ARG 265 HD2 -0.66 -0.10 -0.08 -0.04 3.22 2.34 1lpbB1 ARG 265 HD3 -0.30 -0.03 -0.14 -0.04 3.22 2.71 1lpbB1 SER 266 H -0.54 0.36 -0.38 -0.55 8.46 7.36 1lpbB1 SER 266 HA -0.34 0.06 0.28 -0.75 4.49 3.74 1lpbB1 SER 266 HB2 -0.16 -0.05 -0.01 -0.04 3.95 3.68 1lpbB1 SER 266 HB3 -0.22 0.04 0.00 -0.04 3.93 3.71 1lpbB1 TYR 267 H -0.81 0.29 -0.26 -0.55 8.29 6.96 1lpbB1 TYR 267 HA -0.27 0.13 0.68 -0.75 4.56 4.34 1lpbB1 TYR 267 HB2 -0.58 0.02 -0.00 -0.04 3.06 2.46 1lpbB1 TYR 267 HB3 -0.91 -0.01 -0.02 -0.04 2.98 2.00 1lpbB1 TYR 267 HD2 -1.28 -0.00 -0.21 -0.04 7.15 5.62 1lpbB1 TYR 267 HE2 -0.80 -0.02 -0.05 -0.04 6.85 5.94 1lpbB1 LYS 268 H -0.76 0.30 -0.34 -0.55 8.42 7.06 1lpbB1 LYS 268 HA -0.02 0.05 0.35 -0.75 4.32 3.94 1lpbB1 LYS 268 HB2 -0.69 0.12 0.10 -0.04 1.87 1.36 1lpbB1 LYS 268 HB3 -0.15 -0.05 -0.08 -0.04 1.79 1.46 1lpbB1 LYS 268 HG2 -0.06 -0.05 -0.05 -0.04 1.46 1.26 1lpbB1 LYS 268 HG3 -0.65 0.12 -0.03 -0.04 1.46 0.86 1lpbB1 LYS 268 HD2 -0.34 0.05 -0.20 -0.04 1.69 1.16 1lpbB1 LYS 268 HD3 0.05 -0.02 -0.11 -0.04 1.68 1.55 1lpbB1 LYS 268 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.84 1lpbB1 LYS 268 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.85 1lpbB1 TYR 269 H -0.54 0.62 -0.22 -0.55 8.29 7.60 1lpbB1 TYR 269 HA -0.38 0.01 0.41 -0.75 4.56 3.85 1lpbB1 TYR 269 HB2 -0.32 0.06 0.07 -0.04 3.06 2.83 1lpbB1 TYR 269 HB3 -0.50 -0.02 -0.12 -0.04 2.98 2.30 1lpbB1 TYR 269 HD2 -0.65 -0.07 -0.16 -0.04 7.15 6.24 1lpbB1 TYR 269 HE2 -0.51 0.04 -0.13 -0.04 6.85 6.21 1lpbB1 TYR 270 H -0.01 0.42 -0.21 -0.55 8.29 7.93 1lpbB1 TYR 270 HA -0.20 -0.05 0.24 -0.75 4.56 3.79 1lpbB1 TYR 270 HB2 -0.12 0.09 0.09 -0.04 3.06 3.08 1lpbB1 TYR 270 HB3 -0.06 0.07 0.05 -0.04 2.98 2.99 1lpbB1 TYR 270 HD2 -0.05 0.03 -0.29 -0.04 7.15 6.79 1lpbB1 TYR 270 HE2 0.04 0.09 -0.22 -0.04 6.85 6.71 1lpbB1 THR 271 H 0.12 0.51 -0.36 -0.55 8.28 8.00 1lpbB1 THR 271 HA 0.11 0.04 0.40 -0.75 4.39 4.19 1lpbB1 THR 271 HB 0.13 0.04 0.05 -0.04 4.32 4.49 1lpbB1 THR 271 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.15 1lpbB1 ASP 272 H 0.10 0.39 -0.25 -0.55 8.40 8.09 1lpbB1 ASP 272 HA 0.14 0.07 0.40 -0.75 4.63 4.48 1lpbB1 ASP 272 HB2 0.36 0.16 0.16 -0.04 2.71 3.35 1lpbB1 ASP 272 HB3 0.41 -0.04 -0.08 -0.04 2.70 2.95 1lpbB1 SER 273 H -0.18 0.52 -0.18 -0.55 8.46 8.07 1lpbB1 SER 273 HA 0.32 0.09 0.29 -0.75 4.49 4.44 1lpbB1 SER 273 HB2 -0.10 0.04 0.01 -0.04 3.95 3.86 1lpbB1 SER 273 HB3 -0.72 0.04 -0.02 -0.04 3.93 3.20 1lpbB1 ILE 274 H -0.16 0.37 -0.43 -0.55 8.25 7.47 1lpbB1 ILE 274 HA -0.30 -0.05 0.20 -0.75 4.18 3.27 1lpbB1 ILE 274 HB -0.10 0.18 0.04 -0.04 1.89 1.98 1lpbB1 ILE 274 HG12 -0.66 -0.11 -0.02 -0.04 1.49 0.66 1lpbB1 ILE 274 HG13 -0.26 0.28 0.12 -0.04 1.21 1.31 1lpbB1 ILE 274 HG23 -0.28 -0.02 -0.30 -0.04 0.93 0.30 1lpbB1 ILE 274 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 1lpbB1 VAL 275 H 0.08 0.33 -0.38 -0.55 8.24 7.72 1lpbB1 VAL 275 HA 0.13 0.22 0.81 -0.75 4.13 4.54 1lpbB1 VAL 275 HB 0.09 -0.05 0.19 -0.04 2.12 2.31 1lpbB1 VAL 275 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 1lpbB1 VAL 275 HG23 0.09 -0.00 0.01 -0.04 0.95 1.01 1lpbB1 ASN 276 H 0.22 0.53 -0.49 -0.55 8.53 8.25 1lpbB1 ASN 276 HD21 0.16 -0.06 -0.06 -0.04 7.03 7.02 1lpbB1 ASN 276 HD22 0.22 0.43 -0.10 -0.04 7.74 8.25 1lpbB1 ASN 276 HA 0.19 0.12 0.75 -0.75 4.76 5.07 1lpbB1 ASN 276 HB2 0.29 0.02 0.04 -0.04 2.88 3.19 1lpbB1 ASN 276 HB3 0.12 -0.18 0.14 -0.04 2.79 2.82 1lpbB1 PRO 277 HA -0.03 0.09 0.38 -0.51 4.44 4.38 1lpbB1 PRO 277 HB2 -0.35 0.01 -0.04 -0.04 2.28 1.85 1lpbB1 PRO 277 HB3 -0.93 0.10 0.07 -0.04 2.02 1.22 1lpbB1 PRO 277 HG2 -0.02 -0.07 -0.00 -0.04 2.03 1.90 1lpbB1 PRO 277 HG3 -0.08 0.10 0.01 -0.04 2.03 2.02 1lpbB1 PRO 277 HD2 0.11 0.18 -0.13 -0.04 3.68 3.79 1lpbB1 PRO 277 HD3 0.13 0.29 -0.16 -0.04 3.65 3.86 1lpbB1 ASP 278 H 0.15 0.09 -0.30 -0.55 8.40 7.79 1lpbB1 ASP 278 HA 0.05 0.28 0.85 -0.75 4.63 5.06 1lpbB1 ASP 278 HB2 0.18 -0.02 0.13 -0.04 2.71 2.96 1lpbB1 ASP 278 HB3 0.08 0.07 -0.04 -0.04 2.70 2.76 1lpbB1 GLY 279 H 0.08 0.26 -0.17 -0.55 8.43 8.06 1lpbB1 GLY 279 HA2 -1.33 0.08 0.16 -0.51 4.01 2.41 1lpbB1 GLY 279 HA3 -0.71 0.00 0.30 -0.51 4.01 3.10 1lpbB1 PHE 280 H -0.08 0.12 -0.61 -0.55 8.34 7.22 1lpbB1 PHE 280 HA -0.23 0.31 1.00 -0.75 4.62 4.95 1lpbB1 PHE 280 HB2 -0.17 0.07 0.01 -0.04 3.15 3.02 1lpbB1 PHE 280 HB3 -0.22 -0.10 0.10 -0.04 3.06 2.80 1lpbB1 PHE 280 HD2 -0.17 0.05 -0.13 -0.04 7.28 6.99 1lpbB1 PHE 280 HE2 -0.14 0.00 -0.26 -0.04 7.38 6.94 1lpbB1 PHE 280 HZ 0.07 -0.19 -0.28 -0.04 7.32 6.87 1lpbB1 ALA 281 H -0.17 0.22 -0.05 -0.55 8.40 7.85 1lpbB1 ALA 281 HA -0.15 0.11 0.32 -0.75 4.34 3.87 1lpbB1 ALA 281 HB3 -0.23 0.00 0.08 -0.04 1.41 1.22 1lpbB1 GLY 282 H -0.12 0.73 0.31 -0.55 8.43 8.80 1lpbB1 GLY 282 HA2 0.11 0.14 0.64 -0.51 4.01 4.39 1lpbB1 GLY 282 HA3 0.24 -0.07 0.16 -0.51 4.01 3.84 1lpbB1 PHE 283 H 0.27 0.71 0.36 -0.55 8.34 9.13 1lpbB1 PHE 283 HA 0.17 0.25 0.97 -0.75 4.62 5.25 1lpbB1 PHE 283 HB2 0.08 -0.14 0.13 -0.04 3.15 3.18 1lpbB1 PHE 283 HB3 0.22 0.27 0.04 -0.04 3.06 3.55 1lpbB1 PHE 283 HD2 0.13 0.17 0.01 -0.04 7.28 7.55 1lpbB1 PHE 283 HE2 0.06 -0.08 -0.01 -0.04 7.38 7.31 1lpbB1 PHE 283 HZ 0.27 -0.11 0.03 -0.04 7.32 7.46 1lpbB1 PRO 284 HA -0.42 0.29 0.63 -0.51 4.44 4.43 1lpbB1 PRO 284 HB2 -0.07 -0.02 0.00 -0.04 2.28 2.15 1lpbB1 PRO 284 HB3 -0.17 0.02 0.09 -0.04 2.02 1.93 1lpbB1 PRO 284 HG2 0.13 0.02 0.15 -0.04 2.03 2.28 1lpbB1 PRO 284 HG3 0.15 0.06 0.12 -0.04 2.03 2.32 1lpbB1 PRO 284 HD2 0.26 0.13 0.29 -0.04 3.68 4.32 1lpbB1 PRO 284 HD3 0.27 0.18 0.29 -0.04 3.65 4.34 1lpbB1 CYS 285 H -0.03 0.40 0.24 -0.55 8.50 8.57 1lpbB1 CYS 285 HA 0.08 0.06 0.64 -0.75 4.58 4.61 1lpbB1 CYS 285 HB2 0.25 0.20 -0.71 -0.04 2.97 2.67 1lpbB1 CYS 285 HB3 0.30 -0.04 -0.18 -0.04 2.97 3.01 1lpbB1 ALA 286 H 0.03 0.17 0.12 -0.55 8.40 8.17 1lpbB1 ALA 286 HA 0.01 0.08 0.38 -0.75 4.34 4.06 1lpbB1 ALA 286 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1lpbB1 SER 287 H -0.08 0.20 -0.09 -0.55 8.46 7.94 1lpbB1 SER 287 HA -0.18 0.26 0.43 -0.75 4.49 4.24 1lpbB1 SER 287 HB2 -0.12 -0.00 0.18 -0.04 3.95 3.97 1lpbB1 SER 287 HB3 -0.08 0.21 -0.15 -0.04 3.93 3.87 1lpbB1 TYR 288 H -0.32 0.25 0.14 -0.55 8.29 7.80 1lpbB1 TYR 288 HA -0.66 0.15 0.43 -0.75 4.56 3.72 1lpbB1 TYR 288 HB2 -0.49 0.12 0.10 -0.04 3.06 2.75 1lpbB1 TYR 288 HB3 -0.20 0.03 0.09 -0.04 2.98 2.86 1lpbB1 TYR 288 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 1lpbB1 TYR 288 HE2 0.20 0.01 -0.09 -0.04 6.85 6.93 1lpbB1 ASN 289 H -0.11 0.09 -0.09 -0.55 8.53 7.88 1lpbB1 ASN 289 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 1lpbB1 ASN 289 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1lpbB1 ASN 289 HA -0.18 0.16 0.53 -0.75 4.76 4.52 1lpbB1 ASN 289 HB2 -0.06 -0.03 0.06 -0.04 2.88 2.80 1lpbB1 ASN 289 HB3 -0.06 0.09 -0.03 -0.04 2.79 2.74 1lpbB1 VAL 290 H -0.10 0.04 -0.28 -0.55 8.24 7.34 1lpbB1 VAL 290 HA -0.06 0.14 0.29 -0.75 4.13 3.74 1lpbB1 VAL 290 HB -0.04 0.03 0.00 -0.04 2.12 2.06 1lpbB1 VAL 290 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.83 1lpbB1 VAL 290 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 1lpbB1 PHE 291 H -0.05 0.13 -0.57 -0.55 8.34 7.29 1lpbB1 PHE 291 HA -0.10 0.01 0.34 -0.75 4.62 4.12 1lpbB1 PHE 291 HB2 -0.10 0.09 0.02 -0.04 3.15 3.12 1lpbB1 PHE 291 HB3 -0.36 0.13 0.13 -0.04 3.06 2.92 1lpbB1 PHE 291 HD2 -0.10 0.03 -0.08 -0.04 7.28 7.08 1lpbB1 PHE 291 HE2 -0.24 0.02 -0.12 -0.04 7.38 7.01 1lpbB1 PHE 291 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 1lpbB1 THR 292 H -0.30 0.51 -0.07 -0.55 8.28 7.87 1lpbB1 THR 292 HA -0.44 0.07 0.46 -0.75 4.39 3.72 1lpbB1 THR 292 HB -0.21 -0.02 0.13 -0.04 4.32 4.18 1lpbB1 THR 292 HG23 -0.62 0.05 0.05 -0.04 1.22 0.66 1lpbB1 ALA 293 H -0.18 0.20 -0.81 -0.55 8.40 7.07 1lpbB1 ALA 293 HA -0.10 0.08 0.62 -0.75 4.34 4.20 1lpbB1 ALA 293 HB3 -0.07 0.01 0.04 -0.04 1.41 1.34 1lpbB1 ASN 294 H -0.25 0.27 -0.53 -0.55 8.53 7.47 1lpbB1 ASN 294 HD21 -0.09 -0.13 0.15 -0.04 7.03 6.93 1lpbB1 ASN 294 HD22 -0.08 0.03 -0.09 -0.04 7.74 7.56 1lpbB1 ASN 294 HA -0.24 -0.00 0.32 -0.75 4.76 4.08 1lpbB1 ASN 294 HB2 -0.09 0.24 -0.04 -0.04 2.88 2.95 1lpbB1 ASN 294 HB3 -0.11 -0.06 0.12 -0.04 2.79 2.69 1lpbB1 LYS 295 H -0.09 0.18 0.09 -0.55 8.42 8.04 1lpbB1 LYS 295 HA -0.00 0.20 0.77 -0.75 4.32 4.54 1lpbB1 LYS 295 HB2 -0.02 0.16 -0.04 -0.04 1.87 1.92 1lpbB1 LYS 295 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 1lpbB1 LYS 295 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1lpbB1 LYS 295 HG3 -0.03 0.26 -0.44 -0.04 1.46 1.21 1lpbB1 LYS 295 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 1lpbB1 LYS 295 HD3 -0.02 -0.09 -0.02 -0.04 1.68 1.51 1lpbB1 LYS 295 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1lpbB1 LYS 295 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1lpbB1 CYS 296 H 0.01 0.05 0.01 -0.55 8.50 8.02 1lpbB1 CYS 296 HA 0.12 0.26 0.78 -0.75 4.58 4.99 1lpbB1 CYS 296 HB2 0.37 -0.12 -0.00 -0.04 2.97 3.17 1lpbB1 CYS 296 HB3 0.29 0.19 0.07 -0.04 2.97 3.47 1lpbB1 PHE 297 H 0.13 0.22 -0.14 -0.55 8.34 8.01 1lpbB1 PHE 297 HA 0.02 0.18 0.73 -0.75 4.62 4.79 1lpbB1 PHE 297 HB2 -0.29 -0.07 -0.23 -0.04 3.15 2.52 1lpbB1 PHE 297 HB3 -0.11 -0.01 -0.08 -0.04 3.06 2.82 1lpbB1 PHE 297 HD2 -0.30 0.01 -0.22 -0.04 7.28 6.73 1lpbB1 PHE 297 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.18 1lpbB1 PHE 297 HZ -0.01 -0.06 -0.44 -0.04 7.32 6.76 1lpbB1 PRO 298 HA -1.36 -0.02 0.28 -0.51 4.44 2.84 1lpbB1 PRO 298 HB2 -0.39 0.27 0.10 -0.04 2.28 2.22 1lpbB1 PRO 298 HB3 -0.93 -0.01 -0.00 -0.04 2.02 1.03 1lpbB1 PRO 298 HG2 -0.12 0.22 -0.12 -0.04 2.03 1.97 1lpbB1 PRO 298 HG3 -0.11 -0.07 -0.03 -0.04 2.03 1.79 1lpbB1 PRO 298 HD2 -0.03 0.09 0.25 -0.04 3.68 3.96 1lpbB1 PRO 298 HD3 0.01 0.04 -0.01 -0.04 3.65 3.64 1lpbB1 CYS 299 H -0.12 0.69 0.31 -0.55 8.50 8.83 1lpbB1 CYS 299 HA 0.11 0.09 0.46 -0.75 4.58 4.48 1lpbB1 CYS 299 HB2 -0.05 -0.04 0.09 -0.04 2.97 2.94 1lpbB1 CYS 299 HB3 -0.03 0.00 -0.14 -0.04 2.97 2.76 1lpbB1 PRO 300 HA 0.04 0.08 0.46 -0.51 4.44 4.51 1lpbB1 PRO 300 HB2 0.08 0.00 0.10 -0.04 2.28 2.42 1lpbB1 PRO 300 HB3 0.09 0.01 0.11 -0.04 2.02 2.18 1lpbB1 PRO 300 HG2 0.12 0.28 -0.03 -0.04 2.03 2.36 1lpbB1 PRO 300 HG3 0.15 -0.03 0.09 -0.04 2.03 2.21 1lpbB1 PRO 300 HD2 0.05 0.03 -0.05 -0.04 3.68 3.66 1lpbB1 PRO 300 HD3 0.13 0.15 0.19 -0.04 3.65 4.08 1lpbB1 SER 301 H 0.04 0.09 0.13 -0.55 8.46 8.17 1lpbB1 SER 301 HA 0.02 0.05 0.45 -0.75 4.49 4.25 1lpbB1 SER 301 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1lpbB1 SER 301 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1lpbB1 GLY 302 H 0.02 0.12 0.15 -0.55 8.43 8.18 1lpbB1 GLY 302 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1lpbB1 GLY 302 HA3 0.03 0.16 0.64 -0.51 4.01 4.33 1lpbB1 GLY 303 H 0.06 0.43 -0.64 -0.55 8.43 7.73 1lpbB1 GLY 303 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1lpbB1 GLY 303 HA3 0.06 0.14 0.76 -0.51 4.01 4.46 1lpbB1 CYS 304 H -0.05 0.11 0.16 -0.55 8.50 8.18 1lpbB1 CYS 304 HA -0.12 0.20 0.81 -0.75 4.58 4.72 1lpbB1 CYS 304 HB2 -0.23 -0.17 0.07 -0.04 2.97 2.60 1lpbB1 CYS 304 HB3 -0.29 0.21 0.05 -0.04 2.97 2.89 1lpbB1 PRO 305 HA -0.36 0.11 0.57 -0.51 4.44 4.24 1lpbB1 PRO 305 HB2 -0.24 0.05 -0.09 -0.04 2.28 1.95 1lpbB1 PRO 305 HB3 -1.33 0.04 0.01 -0.04 2.02 0.69 1lpbB1 PRO 305 HG2 -0.83 -0.06 -0.04 -0.04 2.03 1.05 1lpbB1 PRO 305 HG3 -2.29 0.04 -0.07 -0.04 2.03 -0.33 1lpbB1 PRO 305 HD2 -0.33 0.25 0.23 -0.04 3.68 3.79 1lpbB1 PRO 305 HD3 -1.08 0.15 0.01 -0.04 3.65 2.68 1lpbB1 GLN 306 H -0.07 0.18 -0.01 -0.55 8.47 8.02 1lpbB1 GLN 306 HE21 -0.02 0.26 -0.01 -0.04 6.97 7.16 1lpbB1 GLN 306 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.62 1lpbB1 GLN 306 HA -0.08 0.14 0.49 -0.75 4.36 4.16 1lpbB1 GLN 306 HB2 0.04 -0.04 -0.17 -0.04 2.15 1.94 1lpbB1 GLN 306 HB3 0.04 0.02 -0.18 -0.04 2.02 1.86 1lpbB1 GLN 306 HG2 -0.03 0.02 -0.13 -0.04 2.40 2.22 1lpbB1 GLN 306 HG3 0.01 0.22 0.02 -0.04 2.39 2.60 1lpbB1 MET 307 H -0.22 0.60 0.04 -0.55 8.47 8.35 1lpbB1 MET 307 HA -1.63 0.06 0.48 -0.75 4.52 2.67 1lpbB1 MET 307 HB2 -0.72 0.06 -0.05 -0.04 2.15 1.41 1lpbB1 MET 307 HB3 -0.38 0.02 -0.01 -0.04 2.03 1.62 1lpbB1 MET 307 HG2 -0.60 -0.04 -0.14 -0.04 2.63 1.80 1lpbB1 MET 307 HG3 -0.90 -0.01 -0.08 -0.04 2.56 1.53 1lpbB1 MET 307 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.90 1lpbB1 GLY 308 H -0.49 0.17 0.00 -0.55 8.43 7.56 1lpbB1 GLY 308 HA2 -0.26 0.02 0.18 -0.51 4.01 3.44 1lpbB1 GLY 308 HA3 -0.47 0.15 0.73 -0.51 4.01 3.91 1lpbB1 HIS 309 H -0.56 0.19 0.03 -0.55 8.41 7.54 1lpbB1 HIS 309 HA -0.32 0.10 0.29 -0.75 4.63 3.95 1lpbB1 HIS 309 HB2 -0.76 0.02 0.01 -0.04 3.26 2.49 1lpbB1 HIS 309 HB3 -0.83 0.06 -0.16 -0.04 3.20 2.22 1lpbB1 HIS 309 HD2 -1.29 0.07 -0.17 -0.04 6.97 5.54 1lpbB1 HIS 309 HE1 0.05 -0.01 -0.09 -0.04 7.75 7.66 1lpbB1 TYR 310 H -0.11 0.13 -0.34 -0.55 8.29 7.42 1lpbB1 TYR 310 HA -0.10 0.19 0.65 -0.75 4.56 4.55 1lpbB1 TYR 310 HB2 -0.02 0.03 -0.03 -0.04 3.06 2.99 1lpbB1 TYR 310 HB3 -0.01 0.02 0.13 -0.04 2.98 3.08 1lpbB1 TYR 310 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 1lpbB1 TYR 310 HE2 0.10 0.15 -0.08 -0.04 6.85 6.98 1lpbB1 ALA 311 H -0.04 0.29 -0.68 -0.55 8.40 7.42 1lpbB1 ALA 311 HA 0.05 0.06 0.33 -0.75 4.34 4.02 1lpbB1 ALA 311 HB3 0.13 0.01 0.01 -0.04 1.41 1.53 1lpbB1 ASP 312 H 0.04 0.16 -0.51 -0.55 8.40 7.55 1lpbB1 ASP 312 HA -0.29 0.16 0.49 -0.75 4.63 4.24 1lpbB1 ASP 312 HB2 -0.07 0.05 0.05 -0.04 2.71 2.70 1lpbB1 ASP 312 HB3 0.17 -0.02 -0.03 -0.04 2.70 2.78 1lpbB1 ARG 313 H 0.04 0.37 -0.44 -0.55 8.46 7.88 1lpbB1 ARG 313 HA -0.02 0.11 0.50 -0.75 4.34 4.18 1lpbB1 ARG 313 HB2 0.07 0.09 0.06 -0.04 1.90 2.07 1lpbB1 ARG 313 HB3 0.03 -0.04 0.11 -0.04 1.80 1.85 1lpbB1 ARG 313 HG2 0.06 -0.07 -0.15 -0.04 1.67 1.46 1lpbB1 ARG 313 HG3 0.20 0.01 0.07 -0.04 1.67 1.91 1lpbB1 ARG 313 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 1lpbB1 ARG 313 HD3 0.14 -0.00 -0.03 -0.04 3.22 3.29 1lpbB1 TYR 314 H 0.06 0.18 -0.56 -0.55 8.29 7.41 1lpbB1 TYR 314 HA -0.06 0.14 0.40 -0.75 4.56 4.28 1lpbB1 TYR 314 HB2 -0.07 -0.08 0.06 -0.04 3.06 2.93 1lpbB1 TYR 314 HB3 -0.12 0.14 0.11 -0.04 2.98 3.06 1lpbB1 TYR 314 HD2 -0.08 0.07 -0.18 -0.04 7.15 6.92 1lpbB1 TYR 314 HE2 0.01 0.13 -0.31 -0.04 6.85 6.64 1lpbB1 PRO 315 HA -0.20 0.09 0.41 -0.51 4.44 4.23 1lpbB1 PRO 315 HB2 -0.29 -0.04 0.11 -0.04 2.28 2.02 1lpbB1 PRO 315 HB3 -0.15 -0.01 0.07 -0.04 2.02 1.89 1lpbB1 PRO 315 HG2 -0.06 0.07 0.13 -0.04 2.03 2.13 1lpbB1 PRO 315 HG3 -0.08 0.04 0.13 -0.04 2.03 2.08 1lpbB1 PRO 315 HD2 0.03 0.10 0.18 -0.04 3.68 3.94 1lpbB1 PRO 315 HD3 0.01 0.44 0.38 -0.04 3.65 4.43 1lpbB1 GLY 316 H -1.15 0.16 -0.19 -0.55 8.43 6.71 1lpbB1 GLY 316 HA2 -0.26 0.17 0.64 -0.51 4.01 4.05 1lpbB1 GLY 316 HA3 -0.36 0.03 0.31 -0.51 4.01 3.48 1lpbB1 LYS 317 H -0.38 0.50 -0.57 -0.55 8.42 7.41 1lpbB1 LYS 317 HA 0.14 0.01 0.16 -0.75 4.32 3.88 1lpbB1 LYS 317 HB2 -0.60 -0.09 0.02 -0.04 1.87 1.16 1lpbB1 LYS 317 HB3 -0.19 0.05 0.09 -0.04 1.79 1.70 1lpbB1 LYS 317 HG2 -0.36 0.28 0.06 -0.04 1.46 1.41 1lpbB1 LYS 317 HG3 -0.46 -0.07 0.00 -0.04 1.46 0.90 1lpbB1 LYS 317 HD2 -1.96 -0.12 -0.01 -0.04 1.69 -0.44 1lpbB1 LYS 317 HD3 -0.65 -0.02 0.06 -0.04 1.68 1.03 1lpbB1 LYS 317 HE2 -0.37 -0.07 0.00 -0.04 2.99 2.52 1lpbB1 LYS 317 HE3 -0.38 -0.04 0.07 -0.04 2.99 2.60 1lpbB1 THR 318 H -0.18 0.13 -0.23 -0.55 8.28 7.44 1lpbB1 THR 318 HA -0.25 0.29 1.07 -0.75 4.39 4.74 1lpbB1 THR 318 HB -0.25 -0.00 0.18 -0.04 4.32 4.20 1lpbB1 THR 318 HG23 -0.73 0.06 0.02 -0.04 1.22 0.53 1lpbB1 ASN 319 H -0.06 0.39 -0.22 -0.55 8.53 8.09 1lpbB1 ASN 319 HD21 -0.10 -0.03 0.01 -0.04 7.03 6.86 1lpbB1 ASN 319 HD22 -0.04 0.02 0.03 -0.04 7.74 7.71 1lpbB1 ASN 319 HA -0.03 -0.00 0.31 -0.75 4.76 4.29 1lpbB1 ASN 319 HB2 0.01 0.13 0.07 -0.04 2.88 3.05 1lpbB1 ASN 319 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.66 1lpbB1 ASP 320 H 0.06 0.30 -0.27 -0.55 8.40 7.95 1lpbB1 ASP 320 HA 0.07 0.08 0.47 -0.75 4.63 4.49 1lpbB1 ASP 320 HB2 0.05 0.01 -0.24 -0.04 2.71 2.49 1lpbB1 ASP 320 HB3 0.09 -0.01 -0.13 -0.04 2.70 2.61 1lpbB1 VAL 321 H 0.10 0.12 0.15 -0.55 8.24 8.07 1lpbB1 VAL 321 HA 0.26 0.17 1.11 -0.75 4.13 4.92 1lpbB1 VAL 321 HB 0.08 0.06 0.05 -0.04 2.12 2.26 1lpbB1 VAL 321 HG13 0.24 0.01 -0.09 -0.04 0.97 1.08 1lpbB1 VAL 321 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.93 1lpbB1 GLY 322 H 0.12 0.37 0.47 -0.55 8.43 8.84 1lpbB1 GLY 322 HA2 0.08 -0.12 0.13 -0.51 4.01 3.59 1lpbB1 GLY 322 HA3 0.06 0.01 0.31 -0.51 4.01 3.88 1lpbB1 GLN 323 H 0.15 0.60 -0.03 -0.55 8.47 8.64 1lpbB1 GLN 323 HE21 0.18 0.03 -0.08 -0.04 6.97 7.06 1lpbB1 GLN 323 HE22 0.22 0.31 0.07 -0.04 7.69 8.25 1lpbB1 GLN 323 HA -0.03 0.01 0.45 -0.75 4.36 4.03 1lpbB1 GLN 323 HB2 0.46 -0.03 0.12 -0.04 2.15 2.66 1lpbB1 GLN 323 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.00 1lpbB1 GLN 323 HG2 0.11 -0.06 -0.15 -0.04 2.40 2.26 1lpbB1 GLN 323 HG3 0.17 0.05 -0.27 -0.04 2.39 2.30 1lpbB1 LYS 324 H -0.21 0.13 0.23 -0.55 8.42 8.02 1lpbB1 LYS 324 HA -0.07 0.33 0.93 -0.75 4.32 4.75 1lpbB1 LYS 324 HB2 -0.10 -0.01 0.19 -0.04 1.87 1.91 1lpbB1 LYS 324 HB3 -0.23 -0.02 -0.03 -0.04 1.79 1.47 1lpbB1 LYS 324 HG2 0.42 0.00 -0.02 -0.04 1.46 1.81 1lpbB1 LYS 324 HG3 0.05 0.15 -0.01 -0.04 1.46 1.61 1lpbB1 LYS 324 HD2 -0.18 -0.04 -0.00 -0.04 1.69 1.42 1lpbB1 LYS 324 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.50 1lpbB1 LYS 324 HE2 -0.01 0.05 0.08 -0.04 2.99 3.07 1lpbB1 LYS 324 HE3 -0.02 0.04 0.07 -0.04 2.99 3.04 1lpbB1 PHE 325 H -0.20 0.59 0.35 -0.55 8.34 8.53 1lpbB1 PHE 325 HA -0.18 0.30 0.67 -0.75 4.62 4.66 1lpbB1 PHE 325 HB2 -0.70 -0.09 -0.13 -0.04 3.15 2.19 1lpbB1 PHE 325 HB3 -0.15 -0.05 -0.31 -0.04 3.06 2.50 1lpbB1 PHE 325 HD2 -0.41 0.07 -0.30 -0.04 7.28 6.59 1lpbB1 PHE 325 HE2 -0.13 0.06 -0.10 -0.04 7.38 7.17 1lpbB1 PHE 325 HZ 0.03 0.02 -0.13 -0.04 7.32 7.19 1lpbB1 TYR 326 H 0.08 0.63 0.27 -0.55 8.29 8.71 1lpbB1 TYR 326 HA 0.09 0.14 0.86 -0.75 4.56 4.90 1lpbB1 TYR 326 HB2 -0.48 0.10 0.02 -0.04 3.06 2.65 1lpbB1 TYR 326 HB3 -0.23 -0.07 0.02 -0.04 2.98 2.66 1lpbB1 TYR 326 HD2 0.04 0.13 -0.06 -0.04 7.15 7.21 1lpbB1 TYR 326 HE2 -0.20 0.22 -0.15 -0.04 6.85 6.68 1lpbB1 LEU 327 H 0.16 0.26 0.21 -0.55 8.37 8.46 1lpbB1 LEU 327 HA 0.23 0.11 0.55 -0.75 4.35 4.48 1lpbB1 LEU 327 HB2 0.19 0.13 0.02 -0.04 1.64 1.94 1lpbB1 LEU 327 HB3 0.19 0.21 -0.11 -0.04 1.64 1.89 1lpbB1 LEU 327 HG 0.10 -0.17 -0.28 -0.04 1.64 1.25 1lpbB1 LEU 327 HD13 0.09 0.07 -0.30 -0.04 0.93 0.75 1lpbB1 LEU 327 HD23 0.21 -0.04 -0.37 -0.04 0.89 0.64 1lpbB1 ASP 328 H 0.29 0.27 0.18 -0.55 8.40 8.59 1lpbB1 ASP 328 HA 0.18 -0.03 1.04 -0.75 4.63 5.06 1lpbB1 ASP 328 HB2 0.19 0.01 0.06 -0.04 2.71 2.94 1lpbB1 ASP 328 HB3 0.18 0.12 0.10 -0.04 2.70 3.05 1lpbB1 THR 329 H 0.06 0.10 0.19 -0.55 8.28 8.09 1lpbB1 THR 329 HA -0.04 0.33 0.97 -0.75 4.39 4.89 1lpbB1 THR 329 HB 0.05 0.06 0.24 -0.04 4.32 4.63 1lpbB1 THR 329 HG23 -0.35 -0.03 -0.18 -0.04 1.22 0.62 1lpbB1 GLY 330 H 0.19 0.32 0.22 -0.55 8.43 8.61 1lpbB1 GLY 330 HA2 0.12 0.11 0.58 -0.51 4.01 4.31 1lpbB1 GLY 330 HA3 0.11 0.15 0.36 -0.51 4.01 4.12 1lpbB1 ASP 331 H 0.10 0.15 0.11 -0.55 8.40 8.21 1lpbB1 ASP 331 HA 0.25 0.38 0.63 -0.75 4.63 5.14 1lpbB1 ASP 331 HB2 0.11 -0.08 -0.34 -0.04 2.71 2.36 1lpbB1 ASP 331 HB3 0.11 -0.03 -0.11 -0.04 2.70 2.63 1lpbB1 ALA 332 H -0.06 0.23 -0.09 -0.55 8.40 7.94 1lpbB1 ALA 332 HA -0.09 0.11 0.48 -0.75 4.34 4.08 1lpbB1 ALA 332 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.26 1lpbB1 SER 333 H -0.35 0.10 0.02 -0.55 8.46 7.68 1lpbB1 SER 333 HA -1.14 -0.08 0.20 -0.75 4.49 2.72 1lpbB1 SER 333 HB2 -0.11 0.01 0.04 -0.04 3.95 3.85 1lpbB1 SER 333 HB3 -0.11 0.05 -0.05 -0.04 3.93 3.78 1lpbB1 ASN 334 H -0.25 0.01 0.07 -0.55 8.53 7.81 1lpbB1 ASN 334 HD21 0.20 0.00 0.06 -0.04 7.03 7.25 1lpbB1 ASN 334 HD22 0.10 0.01 0.10 -0.04 7.74 7.92 1lpbB1 ASN 334 HA 0.06 0.02 0.41 -0.75 4.76 4.50 1lpbB1 ASN 334 HB2 0.01 0.02 0.24 -0.04 2.88 3.11 1lpbB1 ASN 334 HB3 -0.00 0.11 0.39 -0.04 2.79 3.25 1lpbB1 PHE 335 H 0.20 0.02 0.13 -0.55 8.34 8.14 1lpbB1 PHE 335 HA 0.06 0.10 0.60 -0.75 4.62 4.62 1lpbB1 PHE 335 HB2 0.38 0.02 -0.01 -0.04 3.15 3.50 1lpbB1 PHE 335 HB3 0.15 -0.02 0.07 -0.04 3.06 3.22 1lpbB1 PHE 335 HD2 0.19 0.13 -0.15 -0.04 7.28 7.40 1lpbB1 PHE 335 HE2 0.10 0.08 -0.32 -0.04 7.38 7.19 1lpbB1 PHE 335 HZ 0.02 0.01 -0.21 -0.04 7.32 7.09 1lpbB1 ALA 336 H -0.04 -0.11 -0.43 -0.55 8.40 7.27 1lpbB1 ALA 336 HA -1.34 0.20 0.55 -0.75 4.34 3.01 1lpbB1 ALA 336 HB3 -0.61 -0.01 0.02 -0.04 1.41 0.77 1lpbB1 ARG 337 H -1.04 0.56 0.32 -0.55 8.46 7.76 1lpbB1 ARG 337 HA -0.17 0.29 0.70 -0.75 4.34 4.41 1lpbB1 ARG 337 HB2 -0.21 0.13 0.06 -0.04 1.90 1.84 1lpbB1 ARG 337 HB3 -0.04 -0.14 -0.24 -0.04 1.80 1.34 1lpbB1 ARG 337 HG2 -0.10 -0.01 -0.55 -0.04 1.67 0.97 1lpbB1 ARG 337 HG3 0.01 -0.03 -0.47 -0.04 1.67 1.14 1lpbB1 ARG 337 HD2 0.08 -0.06 -0.31 -0.04 3.22 2.89 1lpbB1 ARG 337 HD3 0.08 0.07 -0.51 -0.04 3.22 2.82 1lpbB1 TRP 338 H 0.33 0.73 0.13 -0.55 7.97 8.61 1lpbB1 TRP 338 HE1 -0.04 -0.08 -0.39 -0.04 10.20 9.65 1lpbB1 TRP 338 HA -0.03 0.16 0.93 -0.75 4.62 4.92 1lpbB1 TRP 338 HB2 0.05 0.06 -0.01 -0.04 3.23 3.29 1lpbB1 TRP 338 HB3 -0.17 -0.04 0.01 -0.04 3.23 2.99 1lpbB1 TRP 338 HD1 -0.05 -0.00 -0.04 -0.04 7.22 7.09 1lpbB1 TRP 338 HE3 0.03 0.10 -0.56 -0.04 7.59 7.13 1lpbB1 TRP 338 HZ2 -0.04 -0.06 -0.12 -0.04 7.44 7.18 1lpbB1 TRP 338 HZ3 -0.01 0.32 -0.35 -0.04 7.13 7.06 1lpbB1 TRP 338 HH2 -0.03 0.04 -0.09 -0.04 7.19 7.07 1lpbB1 ARG 339 H 0.13 0.18 0.15 -0.55 8.46 8.38 1lpbB1 ARG 339 HA -0.04 0.26 0.91 -0.75 4.34 4.71 1lpbB1 ARG 339 HB2 0.23 -0.00 0.08 -0.04 1.90 2.17 1lpbB1 ARG 339 HB3 0.42 -0.02 0.14 -0.04 1.80 2.30 1lpbB1 ARG 339 HG2 -0.41 0.05 -0.09 -0.04 1.67 1.19 1lpbB1 ARG 339 HG3 -0.20 0.03 -0.07 -0.04 1.67 1.39 1lpbB1 ARG 339 HD2 0.23 -0.01 -0.03 -0.04 3.22 3.37 1lpbB1 ARG 339 HD3 -0.31 0.04 -0.07 -0.04 3.22 2.83 1lpbB1 TYR 340 H -0.38 0.58 0.46 -0.55 8.29 8.40 1lpbB1 TYR 340 HA -0.06 0.23 0.96 -0.75 4.56 4.94 1lpbB1 TYR 340 HB2 -1.00 -0.02 0.03 -0.04 3.06 2.03 1lpbB1 TYR 340 HB3 -0.31 -0.04 0.10 -0.04 2.98 2.68 1lpbB1 TYR 340 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.08 1lpbB1 TYR 340 HE2 0.10 0.08 0.00 -0.04 6.85 6.99 1lpbB1 LYS 341 H -0.06 0.30 0.28 -0.55 8.42 8.38 1lpbB1 LYS 341 HA -0.36 0.26 0.93 -0.75 4.32 4.40 1lpbB1 LYS 341 HB2 -0.84 0.01 -0.19 -0.04 1.87 0.82 1lpbB1 LYS 341 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.76 1lpbB1 LYS 341 HG2 -0.06 0.01 -0.14 -0.04 1.46 1.23 1lpbB1 LYS 341 HG3 -0.23 -0.01 -0.11 -0.04 1.46 1.07 1lpbB1 LYS 341 HD2 0.03 -0.00 -0.16 -0.04 1.69 1.52 1lpbB1 LYS 341 HD3 0.11 -0.03 -0.15 -0.04 1.68 1.58 1lpbB1 LYS 341 HE2 0.06 0.04 -0.11 -0.04 2.99 2.94 1lpbB1 LYS 341 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.80 1lpbB1 VAL 342 H -0.02 0.61 0.36 -0.55 8.24 8.64 1lpbB1 VAL 342 HA 0.11 0.46 1.03 -0.75 4.13 4.97 1lpbB1 VAL 342 HB 0.23 0.01 0.02 -0.04 2.12 2.35 1lpbB1 VAL 342 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.88 1lpbB1 VAL 342 HG23 0.17 -0.03 -0.27 -0.04 0.95 0.78 1lpbB1 SER 343 H 0.11 0.43 0.27 -0.55 8.46 8.73 1lpbB1 SER 343 HA 0.06 0.35 1.12 -0.75 4.49 5.26 1lpbB1 SER 343 HB2 0.05 -0.10 0.17 -0.04 3.95 4.03 1lpbB1 SER 343 HB3 0.02 0.03 -0.02 -0.04 3.93 3.91 1lpbB1 VAL 344 H 0.09 0.72 0.27 -0.55 8.24 8.76 1lpbB1 VAL 344 HA 0.08 0.24 1.15 -0.75 4.13 4.85 1lpbB1 VAL 344 HB 0.17 -0.02 0.07 -0.04 2.12 2.30 1lpbB1 VAL 344 HG13 0.13 -0.00 -0.20 -0.04 0.97 0.85 1lpbB1 VAL 344 HG23 0.21 -0.01 -0.18 -0.04 0.95 0.94 1lpbB1 THR 345 H -0.00 0.75 0.34 -0.55 8.28 8.82 1lpbB1 THR 345 HA -0.07 0.28 0.90 -0.75 4.39 4.75 1lpbB1 THR 345 HB -0.03 -0.05 0.18 -0.04 4.32 4.38 1lpbB1 THR 345 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.00 1lpbB1 LEU 346 H -0.07 0.79 0.19 -0.55 8.37 8.73 1lpbB1 LEU 346 HA -0.13 0.26 0.87 -0.75 4.35 4.60 1lpbB1 LEU 346 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 1lpbB1 LEU 346 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.49 1lpbB1 LEU 346 HG 0.07 0.06 -0.12 -0.04 1.64 1.62 1lpbB1 LEU 346 HD13 0.12 0.00 -0.15 -0.04 0.93 0.86 1lpbB1 LEU 346 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 1lpbB1 SER 347 H -0.14 0.56 0.26 -0.55 8.46 8.59 1lpbB1 SER 347 HA -0.07 0.09 0.63 -0.75 4.49 4.38 1lpbB1 SER 347 HB2 -0.06 0.02 0.01 -0.04 3.95 3.89 1lpbB1 SER 347 HB3 -0.08 0.03 -0.27 -0.04 3.93 3.57 1lpbB1 GLY 348 H -0.05 0.15 0.12 -0.55 8.43 8.11 1lpbB1 GLY 348 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 1lpbB1 GLY 348 HA3 -0.05 0.19 0.92 -0.51 4.01 4.56 1lpbB1 LYS 349 H -0.07 0.52 0.34 -0.55 8.42 8.66 1lpbB1 LYS 349 HA -0.04 0.14 0.78 -0.75 4.32 4.45 1lpbB1 LYS 349 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1lpbB1 LYS 349 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.66 1lpbB1 LYS 349 HG2 -0.03 0.18 0.02 -0.04 1.46 1.59 1lpbB1 LYS 349 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 1lpbB1 LYS 349 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1lpbB1 LYS 349 HD3 0.02 -0.10 -0.08 -0.04 1.68 1.47 1lpbB1 LYS 349 HE2 -0.01 0.50 0.06 -0.04 2.99 3.49 1lpbB1 LYS 349 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1lpbB1 LYS 350 H -0.04 0.09 0.18 -0.55 8.42 8.10 1lpbB1 LYS 350 HA -0.07 0.41 0.80 -0.75 4.32 4.72 1lpbB1 LYS 350 HB2 -0.03 -0.00 0.15 -0.04 1.87 1.95 1lpbB1 LYS 350 HB3 -0.02 -0.05 0.19 -0.04 1.79 1.86 1lpbB1 LYS 350 HG2 -0.02 -0.03 -0.43 -0.04 1.46 0.94 1lpbB1 LYS 350 HG3 -0.02 0.03 -0.19 -0.04 1.46 1.24 1lpbB1 LYS 350 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1lpbB1 LYS 350 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1lpbB1 LYS 350 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1lpbB1 LYS 350 HE3 -0.00 -0.01 -0.12 -0.04 2.99 2.81 1lpbB1 VAL 351 H -0.10 0.54 0.27 -0.55 8.24 8.41 1lpbB1 VAL 351 HA -0.03 0.12 0.71 -0.75 4.13 4.17 1lpbB1 VAL 351 HB -0.23 0.05 -0.43 -0.04 2.12 1.47 1lpbB1 VAL 351 HG13 -0.55 0.02 -0.27 -0.04 0.97 0.12 1lpbB1 VAL 351 HG23 0.05 -0.03 0.02 -0.04 0.95 0.95 1lpbB1 THR 352 H 0.02 0.22 0.15 -0.55 8.28 8.12 1lpbB1 THR 352 HA -0.05 0.22 1.01 -0.75 4.39 4.81 1lpbB1 THR 352 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1lpbB1 THR 352 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.01 1lpbB1 GLY 353 H -0.11 0.68 0.33 -0.55 8.43 8.78 1lpbB1 GLY 353 HA2 -0.02 -0.03 0.46 -0.51 4.01 3.91 1lpbB1 GLY 353 HA3 0.14 0.11 0.52 -0.51 4.01 4.28 1lpbB1 HIS 354 H -0.07 0.64 0.42 -0.55 8.41 8.86 1lpbB1 HIS 354 HA -0.20 0.22 1.05 -0.75 4.63 4.95 1lpbB1 HIS 354 HB2 -0.69 -0.05 0.07 -0.04 3.26 2.56 1lpbB1 HIS 354 HB3 -0.15 0.06 -0.00 -0.04 3.20 3.07 1lpbB1 HIS 354 HD2 -0.54 0.07 0.14 -0.04 6.97 6.60 1lpbB1 HIS 354 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.64 1lpbB1 ILE 355 H 0.03 0.74 0.38 -0.55 8.25 8.84 1lpbB1 ILE 355 HA 0.02 0.28 1.19 -0.75 4.18 4.90 1lpbB1 ILE 355 HB 0.13 0.04 -0.01 -0.04 1.89 2.01 1lpbB1 ILE 355 HG12 0.23 0.06 0.08 -0.04 1.49 1.82 1lpbB1 ILE 355 HG13 0.19 -0.15 0.06 -0.04 1.21 1.27 1lpbB1 ILE 355 HG23 0.21 0.00 -0.23 -0.04 0.93 0.86 1lpbB1 ILE 355 HD13 0.30 0.02 -0.13 -0.04 0.88 1.02 1lpbB1 LEU 356 H -0.13 0.88 0.43 -0.55 8.37 9.01 1lpbB1 LEU 356 HA 0.01 0.26 0.95 -0.75 4.35 4.82 1lpbB1 LEU 356 HB2 -0.04 0.01 -0.11 -0.04 1.64 1.45 1lpbB1 LEU 356 HB3 -0.05 -0.06 -0.18 -0.04 1.64 1.31 1lpbB1 LEU 356 HG 0.07 -0.01 -0.46 -0.04 1.64 1.20 1lpbB1 LEU 356 HD13 0.21 0.00 -0.25 -0.04 0.93 0.85 1lpbB1 LEU 356 HD23 -0.00 -0.01 -0.27 -0.04 0.89 0.57 1lpbB1 VAL 357 H -0.02 0.41 0.28 -0.55 8.24 8.36 1lpbB1 VAL 357 HA 0.07 0.39 0.88 -0.75 4.13 4.71 1lpbB1 VAL 357 HB 0.12 0.01 -0.05 -0.04 2.12 2.16 1lpbB1 VAL 357 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.83 1lpbB1 VAL 357 HG23 0.22 -0.00 -0.28 -0.04 0.95 0.85 1lpbB1 SER 358 H 0.08 0.42 0.28 -0.55 8.46 8.70 1lpbB1 SER 358 HA -0.03 0.25 0.59 -0.75 4.49 4.54 1lpbB1 SER 358 HB2 -0.18 0.11 -0.05 -0.04 3.95 3.78 1lpbB1 SER 358 HB3 -0.08 0.01 -0.22 -0.04 3.93 3.60 1lpbB1 LEU 359 H -0.15 0.18 0.11 -0.55 8.37 7.96 1lpbB1 LEU 359 HA -0.07 0.23 1.02 -0.75 4.35 4.78 1lpbB1 LEU 359 HB2 -0.26 -0.02 -0.04 -0.04 1.64 1.28 1lpbB1 LEU 359 HB3 -0.23 0.03 -0.01 -0.04 1.64 1.39 1lpbB1 LEU 359 HG 0.02 -0.01 -0.09 -0.04 1.64 1.52 1lpbB1 LEU 359 HD13 -0.57 0.01 -0.10 -0.04 0.93 0.22 1lpbB1 LEU 359 HD23 0.05 0.01 -0.35 -0.04 0.89 0.57 1lpbB1 PHE 360 H 0.01 0.56 0.34 -0.55 8.34 8.70 1lpbB1 PHE 360 HA -0.08 0.17 0.87 -0.75 4.62 4.83 1lpbB1 PHE 360 HB2 -0.10 0.03 0.12 -0.04 3.15 3.16 1lpbB1 PHE 360 HB3 -0.06 0.03 -0.03 -0.04 3.06 2.96 1lpbB1 PHE 360 HD2 -0.07 0.05 -0.24 -0.04 7.28 6.98 1lpbB1 PHE 360 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.13 1lpbB1 PHE 360 HZ -0.04 0.01 -0.12 -0.04 7.32 7.13 1lpbB1 GLY 361 H -0.03 0.66 0.23 -0.55 8.43 8.74 1lpbB1 GLY 361 HA2 -0.03 0.10 0.90 -0.51 4.01 4.47 1lpbB1 GLY 361 HA3 -0.07 0.07 0.10 -0.51 4.01 3.60 1lpbB1 ASN 362 H -0.03 0.32 0.27 -0.55 8.53 8.54 1lpbB1 ASN 362 HD21 0.00 -0.03 0.05 -0.04 7.03 7.01 1lpbB1 ASN 362 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 1lpbB1 ASN 362 HA 0.00 0.07 0.40 -0.75 4.76 4.48 1lpbB1 ASN 362 HB2 -0.00 0.03 0.11 -0.04 2.88 2.98 1lpbB1 ASN 362 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 1lpbB1 LYS 363 H -0.05 0.42 -0.15 -0.55 8.42 8.09 1lpbB1 LYS 363 HA -0.04 0.14 0.62 -0.75 4.32 4.29 1lpbB1 LYS 363 HB2 -0.10 0.03 -0.25 -0.04 1.87 1.51 1lpbB1 LYS 363 HB3 -0.09 0.02 0.09 -0.04 1.79 1.76 1lpbB1 LYS 363 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.34 1lpbB1 LYS 363 HG3 -0.04 -0.12 -0.16 -0.04 1.46 1.09 1lpbB1 LYS 363 HD2 -0.06 -0.05 -0.09 -0.04 1.69 1.45 1lpbB1 LYS 363 HD3 -0.10 -0.08 -0.38 -0.04 1.68 1.07 1lpbB1 LYS 363 HE2 -0.14 -0.05 -0.08 -0.04 2.99 2.68 1lpbB1 LYS 363 HE3 -0.17 0.07 -0.07 -0.04 2.99 2.78 1lpbB1 GLY 364 H -0.04 0.38 -0.38 -0.55 8.43 7.84 1lpbB1 GLY 364 HA2 -0.03 0.01 0.29 -0.51 4.01 3.78 1lpbB1 GLY 364 HA3 -0.06 0.23 0.90 -0.51 4.01 4.57 1lpbB1 ASN 365 H -0.11 0.17 0.18 -0.55 8.53 8.22 1lpbB1 ASN 365 HD21 -0.07 -0.06 -0.11 -0.04 7.03 6.75 1lpbB1 ASN 365 HD22 -0.35 0.19 -0.10 -0.04 7.74 7.44 1lpbB1 ASN 365 HA -0.37 0.31 1.07 -0.75 4.76 5.01 1lpbB1 ASN 365 HB2 -1.38 0.06 0.13 -0.04 2.88 1.65 1lpbB1 ASN 365 HB3 -0.58 -0.08 -0.01 -0.04 2.79 2.08 1lpbB1 SER 366 H -0.44 0.37 0.26 -0.55 8.46 8.10 1lpbB1 SER 366 HA -0.07 0.23 1.00 -0.75 4.49 4.90 1lpbB1 SER 366 HB2 0.19 -0.15 0.18 -0.04 3.95 4.13 1lpbB1 SER 366 HB3 0.00 0.01 -0.09 -0.04 3.93 3.81 1lpbB1 LYS 367 H -0.04 0.04 0.14 -0.55 8.42 8.00 1lpbB1 LYS 367 HA -0.19 0.09 0.45 -0.75 4.32 3.91 1lpbB1 LYS 367 HB2 -0.77 0.00 -0.07 -0.04 1.87 0.99 1lpbB1 LYS 367 HB3 -0.38 0.04 0.11 -0.04 1.79 1.53 1lpbB1 LYS 367 HG2 -0.12 0.03 0.04 -0.04 1.46 1.37 1lpbB1 LYS 367 HG3 -0.06 -0.08 0.09 -0.04 1.46 1.37 1lpbB1 LYS 367 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 1lpbB1 LYS 367 HD3 -0.15 0.03 0.02 -0.04 1.68 1.54 1lpbB1 LYS 367 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1lpbB1 LYS 367 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 1lpbB1 GLN 368 H -0.28 0.10 0.13 -0.55 8.47 7.87 1lpbB1 GLN 368 HE21 -0.06 -0.00 -0.12 -0.04 6.97 6.74 1lpbB1 GLN 368 HE22 -0.02 0.02 -0.13 -0.04 7.69 7.51 1lpbB1 GLN 368 HA -0.17 0.32 0.62 -0.75 4.36 4.37 1lpbB1 GLN 368 HB2 -0.17 -0.05 0.04 -0.04 2.15 1.94 1lpbB1 GLN 368 HB3 -0.12 -0.02 -0.14 -0.04 2.02 1.70 1lpbB1 GLN 368 HG2 -0.05 0.05 -0.24 -0.04 2.40 2.11 1lpbB1 GLN 368 HG3 -0.10 -0.02 -0.13 -0.04 2.39 2.10 1lpbB1 TYR 369 H -0.17 0.69 0.32 -0.55 8.29 8.58 1lpbB1 TYR 369 HA -0.22 0.11 0.83 -0.75 4.56 4.53 1lpbB1 TYR 369 HB2 -1.03 0.01 0.01 -0.04 3.06 2.00 1lpbB1 TYR 369 HB3 -0.77 0.09 -0.14 -0.04 2.98 2.11 1lpbB1 TYR 369 HD2 -0.37 0.04 -0.08 -0.04 7.15 6.70 1lpbB1 TYR 369 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 1lpbB1 GLU 370 H 0.00 0.13 0.08 -0.55 8.60 8.26 1lpbB1 GLU 370 HA 0.04 0.13 0.58 -0.75 4.29 4.28 1lpbB1 GLU 370 HB2 0.06 -0.03 0.02 -0.04 2.09 2.09 1lpbB1 GLU 370 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1lpbB1 GLU 370 HG2 0.04 -0.01 -0.29 -0.04 2.34 2.04 1lpbB1 GLU 370 HG3 0.08 0.06 -0.03 -0.04 2.34 2.41 1lpbB1 ILE 371 H 0.09 0.76 0.47 -0.55 8.25 9.02 1lpbB1 ILE 371 HA 0.15 0.17 0.73 -0.75 4.18 4.48 1lpbB1 ILE 371 HB 0.18 -0.00 -0.01 -0.04 1.89 2.02 1lpbB1 ILE 371 HG12 0.12 0.09 -0.15 -0.04 1.49 1.50 1lpbB1 ILE 371 HG13 0.19 -0.06 -0.17 -0.04 1.21 1.13 1lpbB1 ILE 371 HG23 0.18 -0.01 -0.25 -0.04 0.93 0.81 1lpbB1 ILE 371 HD13 0.33 0.01 -0.16 -0.04 0.88 1.02 1lpbB1 PHE 372 H 0.12 0.26 0.24 -0.55 8.34 8.41 1lpbB1 PHE 372 HA -0.07 0.15 0.62 -0.75 4.62 4.56 1lpbB1 PHE 372 HB2 -0.07 0.16 -0.34 -0.04 3.15 2.86 1lpbB1 PHE 372 HB3 -0.10 -0.08 -0.11 -0.04 3.06 2.73 1lpbB1 PHE 372 HD2 -0.23 0.01 -0.08 -0.04 7.28 6.94 1lpbB1 PHE 372 HE2 -0.22 0.09 -0.18 -0.04 7.38 7.03 1lpbB1 PHE 372 HZ -0.18 -0.06 -0.03 -0.04 7.32 7.00 1lpbB1 LYS 373 H -1.15 0.32 0.14 -0.55 8.42 7.18 1lpbB1 LYS 373 HA -0.67 0.29 0.63 -0.75 4.32 3.81 1lpbB1 LYS 373 HB2 -1.12 -0.04 0.10 -0.04 1.87 0.78 1lpbB1 LYS 373 HB3 -0.39 -0.01 -0.13 -0.04 1.79 1.22 1lpbB1 LYS 373 HG2 -0.47 0.02 -0.18 -0.04 1.46 0.79 1lpbB1 LYS 373 HG3 -0.47 -0.03 -0.04 -0.04 1.46 0.88 1lpbB1 LYS 373 HD2 -0.19 -0.00 -0.06 -0.04 1.69 1.39 1lpbB1 LYS 373 HD3 -0.30 0.02 0.07 -0.04 1.68 1.42 1lpbB1 LYS 373 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.88 1lpbB1 LYS 373 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1lpbB1 GLY 374 H -0.53 0.60 0.24 -0.55 8.43 8.20 1lpbB1 GLY 374 HA2 -0.27 -0.01 0.23 -0.51 4.01 3.45 1lpbB1 GLY 374 HA3 -0.37 0.17 0.88 -0.51 4.01 4.19 1lpbB1 THR 375 H 0.00 0.15 0.17 -0.55 8.28 8.05 1lpbB1 THR 375 HA -0.01 0.11 0.68 -0.75 4.39 4.42 1lpbB1 THR 375 HB 0.09 0.01 0.19 -0.04 4.32 4.56 1lpbB1 THR 375 HG23 0.03 0.00 -0.15 -0.04 1.22 1.05 1lpbB1 LEU 376 H -0.01 0.71 0.34 -0.55 8.37 8.86 1lpbB1 LEU 376 HA 0.15 0.17 0.80 -0.75 4.35 4.71 1lpbB1 LEU 376 HB2 -0.15 -0.07 0.09 -0.04 1.64 1.47 1lpbB1 LEU 376 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 1lpbB1 LEU 376 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 1lpbB1 LEU 376 HD13 -0.09 -0.03 -0.33 -0.04 0.93 0.43 1lpbB1 LEU 376 HD23 0.22 0.05 -0.33 -0.04 0.89 0.78 1lpbB1 LYS 377 H 0.08 0.28 -0.04 -0.55 8.42 8.18 1lpbB1 LYS 377 HA -0.02 0.12 0.79 -0.75 4.32 4.45 1lpbB1 LYS 377 HB2 0.02 -0.05 -0.04 -0.04 1.87 1.76 1lpbB1 LYS 377 HB3 0.01 0.01 0.04 -0.04 1.79 1.80 1lpbB1 LYS 377 HG2 -0.02 0.14 -0.07 -0.04 1.46 1.47 1lpbB1 LYS 377 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.37 1lpbB1 LYS 377 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 1lpbB1 LYS 377 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 1lpbB1 LYS 377 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1lpbB1 LYS 377 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1lpbB1 PRO 378 HA -0.06 -0.04 0.12 -0.51 4.44 3.96 1lpbB1 PRO 378 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 1lpbB1 PRO 378 HB3 -0.05 -0.02 -0.08 -0.04 2.02 1.84 1lpbB1 PRO 378 HG2 -0.04 0.08 -0.04 -0.04 2.03 1.99 1lpbB1 PRO 378 HG3 -0.07 0.07 -0.58 -0.04 2.03 1.42 1lpbB1 PRO 378 HD2 -0.03 0.05 0.13 -0.04 3.68 3.79 1lpbB1 PRO 378 HD3 -0.05 0.24 0.03 -0.04 3.65 3.83 1lpbB1 ASP 379 H -0.06 0.51 0.03 -0.55 8.40 8.33 1lpbB1 ASP 379 HA -0.06 0.10 0.37 -0.75 4.63 4.29 1lpbB1 ASP 379 HB2 -0.04 0.21 0.09 -0.04 2.71 2.92 1lpbB1 ASP 379 HB3 -0.05 -0.04 0.20 -0.04 2.70 2.77 1lpbB1 SER 380 H -0.08 0.17 -0.44 -0.55 8.46 7.57 1lpbB1 SER 380 HA -0.15 0.08 0.61 -0.75 4.49 4.28 1lpbB1 SER 380 HB2 -0.26 -0.01 0.07 -0.04 3.95 3.70 1lpbB1 SER 380 HB3 -0.10 0.00 -0.03 -0.04 3.93 3.76 1lpbB1 THR 381 H -0.29 0.17 0.22 -0.55 8.28 7.82 1lpbB1 THR 381 HA -0.18 0.44 1.12 -0.75 4.39 5.01 1lpbB1 THR 381 HB -0.15 -0.03 0.07 -0.04 4.32 4.16 1lpbB1 THR 381 HG23 -0.06 -0.00 -0.28 -0.04 1.22 0.83 1lpbB1 HIS 382 H -0.09 0.65 0.33 -0.55 8.41 8.76 1lpbB1 HIS 382 HA -0.17 0.14 0.87 -0.75 4.63 4.72 1lpbB1 HIS 382 HB2 -0.14 -0.06 0.04 -0.04 3.26 3.06 1lpbB1 HIS 382 HB3 -0.26 0.10 0.05 -0.04 3.20 3.05 1lpbB1 HIS 382 HD2 -0.25 -0.01 -0.19 -0.04 6.97 6.48 1lpbB1 HIS 382 HE1 -0.49 -0.03 -0.01 -0.04 7.75 7.18 1lpbB1 SER 383 H 0.03 0.22 0.24 -0.55 8.46 8.40 1lpbB1 SER 383 HA 0.06 0.40 1.13 -0.75 4.49 5.33 1lpbB1 SER 383 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 1lpbB1 SER 383 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 1lpbB1 ASN 384 H 0.02 0.41 0.35 -0.55 8.53 8.77 1lpbB1 ASN 384 HD21 0.08 -0.09 0.07 -0.04 7.03 7.05 1lpbB1 ASN 384 HD22 0.16 0.00 0.03 -0.04 7.74 7.88 1lpbB1 ASN 384 HA -0.01 0.08 0.54 -0.75 4.76 4.62 1lpbB1 ASN 384 HB2 0.11 0.19 -0.22 -0.04 2.88 2.92 1lpbB1 ASN 384 HB3 0.17 -0.10 -0.02 -0.04 2.79 2.80 1lpbB1 GLU 385 H -0.12 0.21 0.24 -0.55 8.60 8.38 1lpbB1 GLU 385 HA -0.43 0.24 1.09 -0.75 4.29 4.43 1lpbB1 GLU 385 HB2 -0.42 -0.04 0.03 -0.04 2.09 1.62 1lpbB1 GLU 385 HB3 -0.74 0.13 0.16 -0.04 1.99 1.50 1lpbB1 GLU 385 HG2 -0.28 -0.09 -0.14 -0.04 2.34 1.79 1lpbB1 GLU 385 HG3 -0.29 0.01 0.07 -0.04 2.34 2.09 1lpbB1 PHE 386 H -0.61 0.50 0.30 -0.55 8.34 7.97 1lpbB1 PHE 386 HA -0.13 0.15 0.55 -0.75 4.62 4.44 1lpbB1 PHE 386 HB2 -0.28 -0.03 0.00 -0.04 3.15 2.79 1lpbB1 PHE 386 HB3 -0.09 0.18 -0.12 -0.04 3.06 2.99 1lpbB1 PHE 386 HD2 -0.38 0.05 -0.46 -0.04 7.28 6.45 1lpbB1 PHE 386 HE2 -0.13 -0.01 -0.17 -0.04 7.38 7.03 1lpbB1 PHE 386 HZ -0.06 -0.03 -0.18 -0.04 7.32 7.00 1lpbB1 ASP 387 H 0.10 0.19 0.07 -0.55 8.40 8.21 1lpbB1 ASP 387 HA 0.07 0.15 0.77 -0.75 4.63 4.87 1lpbB1 ASP 387 HB2 0.10 0.00 0.06 -0.04 2.71 2.83 1lpbB1 ASP 387 HB3 0.07 0.08 -0.17 -0.04 2.70 2.64 1lpbB1 SER 388 H 0.22 0.63 0.21 -0.55 8.46 8.98 1lpbB1 SER 388 HA 0.21 0.01 0.50 -0.75 4.49 4.46 1lpbB1 SER 388 HB2 0.41 -0.03 0.09 -0.04 3.95 4.38 1lpbB1 SER 388 HB3 0.55 0.19 0.23 -0.04 3.93 4.85 1lpbB1 ASP 389 H 0.32 0.09 0.19 -0.55 8.40 8.45 1lpbB1 ASP 389 HA 0.26 0.30 0.76 -0.75 4.63 5.19 1lpbB1 ASP 389 HB2 0.14 0.10 0.18 -0.04 2.71 3.09 1lpbB1 ASP 389 HB3 0.16 -0.01 0.11 -0.04 2.70 2.92 1lpbB1 VAL 390 H 0.30 0.01 -0.26 -0.55 8.24 7.75 1lpbB1 VAL 390 HA 0.05 0.26 0.77 -0.75 4.13 4.45 1lpbB1 VAL 390 HB -0.08 0.12 -0.23 -0.04 2.12 1.90 1lpbB1 VAL 390 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1lpbB1 VAL 390 HG23 0.04 0.02 -0.24 -0.04 0.95 0.73 1lpbB1 ASP 391 H -0.60 0.25 0.01 -0.55 8.40 7.52 1lpbB1 ASP 391 HA -0.26 0.08 0.63 -0.75 4.63 4.32 1lpbB1 ASP 391 HB2 -2.03 0.05 -0.03 -0.04 2.71 0.66 1lpbB1 ASP 391 HB3 -0.82 0.06 0.08 -0.04 2.70 1.98 1lpbB1 VAL 392 H 0.08 0.16 -0.02 -0.55 8.24 7.92 1lpbB1 VAL 392 HA -0.10 0.29 0.62 -0.75 4.13 4.18 1lpbB1 VAL 392 HB -0.12 0.03 -0.10 -0.04 2.12 1.88 1lpbB1 VAL 392 HG13 -0.13 0.01 -0.53 -0.04 0.97 0.28 1lpbB1 VAL 392 HG23 -0.18 0.00 -0.23 -0.04 0.95 0.51 1lpbB1 GLY 393 H -0.02 0.03 -0.13 -0.55 8.43 7.77 1lpbB1 GLY 393 HA2 -0.01 0.08 0.23 -0.51 4.01 3.80 1lpbB1 GLY 393 HA3 -0.04 0.04 0.60 -0.51 4.01 4.11 1lpbB1 ASP 394 H -0.01 0.12 0.20 -0.55 8.40 8.16 1lpbB1 ASP 394 HA -0.11 0.08 0.58 -0.75 4.63 4.42 1lpbB1 ASP 394 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 1lpbB1 ASP 394 HB3 0.06 0.12 0.02 -0.04 2.70 2.86 1lpbB1 LEU 395 H -1.04 0.13 0.15 -0.55 8.37 7.06 1lpbB1 LEU 395 HA -0.17 0.16 0.60 -0.75 4.35 4.19 1lpbB1 LEU 395 HB2 -0.81 -0.02 0.09 -0.04 1.64 0.86 1lpbB1 LEU 395 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 1lpbB1 LEU 395 HG -0.23 0.01 -0.22 -0.04 1.64 1.16 1lpbB1 LEU 395 HD13 -0.22 0.01 -0.03 -0.04 0.93 0.66 1lpbB1 LEU 395 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.62 1lpbB1 GLN 396 H -0.00 0.70 0.51 -0.55 8.47 9.13 1lpbB1 GLN 396 HE21 0.02 0.03 -0.07 -0.04 6.97 6.90 1lpbB1 GLN 396 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1lpbB1 GLN 396 HA 0.16 0.17 0.93 -0.75 4.36 4.87 1lpbB1 GLN 396 HB2 0.06 0.02 -0.04 -0.04 2.15 2.14 1lpbB1 GLN 396 HB3 0.06 -0.02 0.09 -0.04 2.02 2.12 1lpbB1 GLN 396 HG2 0.04 -0.00 -0.09 -0.04 2.40 2.31 1lpbB1 GLN 396 HG3 0.01 0.05 -0.28 -0.04 2.39 2.13 1lpbB1 MET 397 H -0.04 0.27 0.28 -0.55 8.47 8.44 1lpbB1 MET 397 HA -0.10 0.20 0.66 -0.75 4.52 4.54 1lpbB1 MET 397 HB2 -0.02 0.15 -0.45 -0.04 2.15 1.79 1lpbB1 MET 397 HB3 -0.06 -0.10 -0.09 -0.04 2.03 1.73 1lpbB1 MET 397 HG2 -0.21 -0.06 -0.15 -0.04 2.63 2.17 1lpbB1 MET 397 HG3 -0.08 0.17 0.07 -0.04 2.56 2.67 1lpbB1 MET 397 HE3 -0.07 0.02 -0.06 -0.04 2.10 1.94 1lpbB1 VAL 398 H -0.25 0.54 0.24 -0.55 8.24 8.23 1lpbB1 VAL 398 HA -0.01 0.26 0.95 -0.75 4.13 4.58 1lpbB1 VAL 398 HB -0.35 -0.02 0.01 -0.04 2.12 1.72 1lpbB1 VAL 398 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1lpbB1 VAL 398 HG23 -0.73 -0.02 -0.23 -0.04 0.95 -0.08 1lpbB1 LYS 399 H 0.16 0.43 0.23 -0.55 8.42 8.68 1lpbB1 LYS 399 HA 0.08 0.32 1.13 -0.75 4.32 5.09 1lpbB1 LYS 399 HB2 0.18 -0.06 0.08 -0.04 1.87 2.03 1lpbB1 LYS 399 HB3 0.06 0.03 -0.09 -0.04 1.79 1.75 1lpbB1 LYS 399 HG2 -0.11 0.02 -0.15 -0.04 1.46 1.18 1lpbB1 LYS 399 HG3 -0.18 -0.03 -0.20 -0.04 1.46 1.01 1lpbB1 LYS 399 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.50 1lpbB1 LYS 399 HD3 -0.07 0.00 -0.16 -0.04 1.68 1.41 1lpbB1 LYS 399 HE2 -0.32 0.00 -0.12 -0.04 2.99 2.52 1lpbB1 LYS 399 HE3 -1.00 -0.00 -0.14 -0.04 2.99 1.81 1lpbB1 PHE 400 H 0.25 0.63 0.32 -0.55 8.34 8.99 1lpbB1 PHE 400 HA 0.09 0.23 0.78 -0.75 4.62 4.96 1lpbB1 PHE 400 HB2 0.09 -0.02 -0.01 -0.04 3.15 3.17 1lpbB1 PHE 400 HB3 0.09 0.01 0.10 -0.04 3.06 3.22 1lpbB1 PHE 400 HD2 0.15 -0.01 -0.19 -0.04 7.28 7.18 1lpbB1 PHE 400 HE2 0.23 0.06 -0.23 -0.04 7.38 7.39 1lpbB1 PHE 400 HZ -0.01 -0.01 -0.26 -0.04 7.32 6.99 1lpbB1 ILE 401 H -0.74 0.48 0.30 -0.55 8.25 7.75 1lpbB1 ILE 401 HA -0.15 0.14 0.53 -0.75 4.18 3.95 1lpbB1 ILE 401 HB -0.05 0.09 -0.27 -0.04 1.89 1.61 1lpbB1 ILE 401 HG12 -0.09 0.02 -0.17 -0.04 1.49 1.22 1lpbB1 ILE 401 HG13 -0.10 0.08 -0.05 -0.04 1.21 1.09 1lpbB1 ILE 401 HG23 -0.07 0.01 -0.25 -0.04 0.93 0.58 1lpbB1 ILE 401 HD13 -0.09 -0.02 -0.28 -0.04 0.88 0.45 1lpbB1 TRP 402 H -0.13 0.20 0.22 -0.55 7.97 7.71 1lpbB1 TRP 402 HE1 0.16 0.32 -0.04 -0.04 10.20 10.60 1lpbB1 TRP 402 HA -0.10 0.40 1.03 -0.75 4.62 5.20 1lpbB1 TRP 402 HB2 -0.04 0.00 0.07 -0.04 3.23 3.22 1lpbB1 TRP 402 HB3 -0.17 -0.01 -0.14 -0.04 3.23 2.87 1lpbB1 TRP 402 HD1 0.22 -0.01 -0.10 -0.04 7.22 7.29 1lpbB1 TRP 402 HE3 -0.01 0.02 -0.14 -0.04 7.59 7.42 1lpbB1 TRP 402 HZ2 0.06 0.17 -0.20 -0.04 7.44 7.44 1lpbB1 TRP 402 HZ3 0.02 0.04 -0.10 -0.04 7.13 7.05 1lpbB1 TRP 402 HH2 0.04 -0.01 -0.08 -0.04 7.19 7.10 1lpbB1 TYR 403 H 0.22 0.44 0.36 -0.55 8.29 8.76 1lpbB1 TYR 403 HA -0.45 0.04 0.45 -0.75 4.56 3.84 1lpbB1 TYR 403 HB2 -0.19 0.01 0.14 -0.04 3.06 2.98 1lpbB1 TYR 403 HB3 -0.23 0.17 -0.08 -0.04 2.98 2.79 1lpbB1 TYR 403 HD2 -0.10 0.01 -0.31 -0.04 7.15 6.72 1lpbB1 TYR 403 HE2 -0.23 0.00 -0.16 -0.04 6.85 6.42 1lpbB1 ASN 404 H 0.11 0.34 0.19 -0.55 8.53 8.62 1lpbB1 ASN 404 HD21 0.05 -0.10 0.04 -0.04 7.03 6.98 1lpbB1 ASN 404 HD22 0.11 0.16 0.16 -0.04 7.74 8.12 1lpbB1 ASN 404 HA 0.00 0.04 0.61 -0.75 4.76 4.66 1lpbB1 ASN 404 HB2 0.20 0.16 0.11 -0.04 2.88 3.31 1lpbB1 ASN 404 HB3 0.17 0.09 0.04 -0.04 2.79 3.05 1lpbB1 ASN 406 H 0.09 0.15 0.12 -0.55 8.53 8.35 1lpbB1 ASN 406 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1lpbB1 ASN 406 HD22 0.03 0.02 -0.14 -0.04 7.74 7.61 1lpbB1 ASN 406 HA 0.07 0.11 0.47 -0.75 4.76 4.66 1lpbB1 ASN 406 HB2 0.04 0.04 0.06 -0.04 2.88 2.98 1lpbB1 ASN 406 HB3 0.07 0.01 0.10 -0.04 2.79 2.92 1lpbB1 VAL 407 H 0.06 0.04 -0.26 -0.55 8.24 7.54 1lpbB1 VAL 407 HA 0.04 0.22 1.06 -0.75 4.13 4.69 1lpbB1 VAL 407 HB 0.03 0.07 -0.02 -0.04 2.12 2.16 1lpbB1 VAL 407 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 1lpbB1 VAL 407 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 1lpbB1 ILE 408 H 0.03 0.21 0.04 -0.55 8.25 7.98 1lpbB1 ILE 408 HA 0.07 0.05 0.67 -0.75 4.18 4.21 1lpbB1 ILE 408 HB 0.02 0.05 0.03 -0.04 1.89 1.95 1lpbB1 ILE 408 HG12 0.02 -0.02 0.15 -0.04 1.49 1.59 1lpbB1 ILE 408 HG13 0.02 -0.01 0.04 -0.04 1.21 1.22 1lpbB1 ILE 408 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 1lpbB1 ILE 408 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1lpbB1 ASN 409 H 0.10 0.14 0.20 -0.55 8.53 8.42 1lpbB1 ASN 409 HD21 0.04 0.07 -0.03 -0.04 7.03 7.08 1lpbB1 ASN 409 HD22 0.07 0.02 -0.01 -0.04 7.74 7.79 1lpbB1 ASN 409 HA 0.05 0.20 0.66 -0.75 4.76 4.91 1lpbB1 ASN 409 HB2 0.08 0.07 0.12 -0.04 2.88 3.10 1lpbB1 ASN 409 HB3 0.11 -0.03 0.20 -0.04 2.79 3.02 1lpbB1 PRO 410 HA 0.03 0.12 0.40 -0.51 4.44 4.48 1lpbB1 PRO 410 HB2 0.02 0.04 0.11 -0.04 2.28 2.42 1lpbB1 PRO 410 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1lpbB1 PRO 410 HG2 0.03 0.03 -0.00 -0.04 2.03 2.04 1lpbB1 PRO 410 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 1lpbB1 PRO 410 HD2 0.03 0.05 0.25 -0.04 3.68 3.98 1lpbB1 PRO 410 HD3 0.03 0.23 0.21 -0.04 3.65 4.07 1lpbB1 THR 411 H 0.05 -0.01 -0.80 -0.55 8.28 6.97 1lpbB1 THR 411 HA 0.03 0.22 0.79 -0.75 4.39 4.68 1lpbB1 THR 411 HB 0.05 -0.02 -0.08 -0.04 4.32 4.23 1lpbB1 THR 411 HG23 0.03 0.01 -0.03 -0.04 1.22 1.20 1lpbB1 LEU 412 H 0.06 0.27 -0.05 -0.55 8.37 8.12 1lpbB1 LEU 412 HA 0.08 0.01 0.38 -0.75 4.35 4.07 1lpbB1 LEU 412 HB2 0.05 0.23 0.26 -0.04 1.64 2.13 1lpbB1 LEU 412 HB3 0.06 -0.03 0.17 -0.04 1.64 1.79 1lpbB1 LEU 412 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 1lpbB1 LEU 412 HD13 0.03 -0.03 -0.38 -0.04 0.93 0.50 1lpbB1 LEU 412 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1lpbB1 PRO 413 HA 0.11 0.11 0.39 -0.51 4.44 4.54 1lpbB1 PRO 413 HB2 0.24 0.01 -0.13 -0.04 2.28 2.37 1lpbB1 PRO 413 HB3 0.07 0.04 -0.01 -0.04 2.02 2.08 1lpbB1 PRO 413 HG2 0.15 0.02 0.03 -0.04 2.03 2.19 1lpbB1 PRO 413 HG3 0.09 0.04 -0.05 -0.04 2.03 2.07 1lpbB1 PRO 413 HD2 0.26 0.08 0.19 -0.04 3.68 4.16 1lpbB1 PRO 413 HD3 0.12 -0.05 0.18 -0.04 3.65 3.86 1lpbB1 ARG 414 H 0.11 0.16 0.11 -0.55 8.46 8.28 1lpbB1 ARG 414 HA 0.40 0.40 0.70 -0.75 4.34 5.09 1lpbB1 ARG 414 HB2 0.10 -0.05 -0.00 -0.04 1.90 1.91 1lpbB1 ARG 414 HB3 0.15 -0.07 -0.26 -0.04 1.80 1.58 1lpbB1 ARG 414 HG2 0.16 -0.06 -0.43 -0.04 1.67 1.30 1lpbB1 ARG 414 HG3 0.14 0.13 -0.62 -0.04 1.67 1.28 1lpbB1 ARG 414 HD2 0.07 0.02 -0.11 -0.04 3.22 3.16 1lpbB1 ARG 414 HD3 0.07 -0.02 -0.11 -0.04 3.22 3.12 1lpbB1 VAL 415 H 0.50 0.64 0.23 -0.55 8.24 9.07 1lpbB1 VAL 415 HA -0.14 0.21 1.07 -0.75 4.13 4.52 1lpbB1 VAL 415 HB -1.20 -0.05 0.01 -0.04 2.12 0.83 1lpbB1 VAL 415 HG13 -0.26 0.04 -0.04 -0.04 0.97 0.67 1lpbB1 VAL 415 HG23 -1.15 0.02 -0.17 -0.04 0.95 -0.38 1lpbB1 GLY 416 H -0.13 0.78 0.26 -0.55 8.43 8.80 1lpbB1 GLY 416 HA2 -0.16 0.16 0.84 -0.51 4.01 4.34 1lpbB1 GLY 416 HA3 -0.11 0.20 0.22 -0.51 4.01 3.81 1lpbB1 ALA 417 H -0.34 0.30 -0.04 -0.55 8.40 7.78 1lpbB1 ALA 417 HA -0.34 0.31 0.85 -0.75 4.34 4.41 1lpbB1 ALA 417 HB3 -0.54 -0.00 -0.08 -0.04 1.41 0.74 1lpbB1 SER 418 H -0.11 0.46 0.05 -0.55 8.46 8.31 1lpbB1 SER 418 HA -0.05 0.47 0.77 -0.75 4.49 4.93 1lpbB1 SER 418 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1lpbB1 SER 418 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.85 1lpbB1 LYS 419 H -0.04 0.23 0.05 -0.55 8.42 8.11 1lpbB1 LYS 419 HA 0.05 0.44 0.94 -0.75 4.32 5.00 1lpbB1 LYS 419 HB2 0.00 0.01 -0.31 -0.04 1.87 1.53 1lpbB1 LYS 419 HB3 0.01 -0.08 -0.03 -0.04 1.79 1.65 1lpbB1 LYS 419 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.37 1lpbB1 LYS 419 HG3 0.02 0.08 0.07 -0.04 1.46 1.59 1lpbB1 LYS 419 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 1lpbB1 LYS 419 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 1lpbB1 LYS 419 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1lpbB1 LYS 419 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 1lpbB1 ILE 420 H 0.15 0.55 0.27 -0.55 8.25 8.67 1lpbB1 ILE 420 HA 0.12 0.40 0.93 -0.75 4.18 4.87 1lpbB1 ILE 420 HB 0.22 -0.04 -0.00 -0.04 1.89 2.04 1lpbB1 ILE 420 HG12 0.15 0.02 -0.10 -0.04 1.49 1.52 1lpbB1 ILE 420 HG13 0.08 -0.05 -0.46 -0.04 1.21 0.74 1lpbB1 ILE 420 HG23 0.17 -0.02 -0.30 -0.04 0.93 0.75 1lpbB1 ILE 420 HD13 0.17 -0.00 -0.20 -0.04 0.88 0.81 1lpbB1 ILE 421 H 0.13 0.47 0.27 -0.55 8.25 8.58 1lpbB1 ILE 421 HA 0.21 0.32 1.20 -0.75 4.18 5.16 1lpbB1 ILE 421 HB 0.09 -0.06 0.16 -0.04 1.89 2.05 1lpbB1 ILE 421 HG12 0.06 0.01 -0.05 -0.04 1.49 1.48 1lpbB1 ILE 421 HG13 0.07 -0.02 -0.20 -0.04 1.21 1.02 1lpbB1 ILE 421 HG23 0.09 0.03 -0.12 -0.04 0.93 0.88 1lpbB1 ILE 421 HD13 0.03 0.00 -0.07 -0.04 0.88 0.81 1lpbB1 VAL 422 H 0.36 0.46 0.24 -0.55 8.24 8.75 1lpbB1 VAL 422 HA 0.19 0.31 1.02 -0.75 4.13 4.89 1lpbB1 VAL 422 HB 0.44 -0.06 0.12 -0.04 2.12 2.59 1lpbB1 VAL 422 HG13 0.17 -0.00 -0.09 -0.04 0.97 1.00 1lpbB1 VAL 422 HG23 0.16 -0.00 -0.12 -0.04 0.95 0.94 1lpbB1 GLU 423 H 0.20 0.68 0.33 -0.55 8.60 9.26 1lpbB1 GLU 423 HA 0.24 0.36 0.99 -0.75 4.29 5.12 1lpbB1 GLU 423 HB2 0.17 -0.03 -0.17 -0.04 2.09 2.02 1lpbB1 GLU 423 HB3 0.29 -0.04 0.04 -0.04 1.99 2.23 1lpbB1 GLU 423 HG2 0.21 0.08 -0.23 -0.04 2.34 2.36 1lpbB1 GLU 423 HG3 0.11 0.00 -0.31 -0.04 2.34 2.11 1lpbB1 THR 424 H 0.28 0.72 0.24 -0.55 8.28 8.98 1lpbB1 THR 424 HA 0.22 0.16 0.71 -0.75 4.39 4.73 1lpbB1 THR 424 HB 0.14 -0.04 0.17 -0.04 4.32 4.54 1lpbB1 THR 424 HG23 0.51 0.04 -0.01 -0.04 1.22 1.73 1lpbB1 ASN 425 H 0.08 0.23 0.24 -0.55 8.53 8.53 1lpbB1 ASN 425 HD21 0.15 0.02 0.07 -0.04 7.03 7.23 1lpbB1 ASN 425 HD22 0.08 0.04 0.09 -0.04 7.74 7.91 1lpbB1 ASN 425 HA -0.38 0.12 0.41 -0.75 4.76 4.16 1lpbB1 ASN 425 HB2 0.15 0.02 0.14 -0.04 2.88 3.15 1lpbB1 ASN 425 HB3 0.41 0.13 0.22 -0.04 2.79 3.50 1lpbB1 VAL 426 H 0.03 0.02 -0.27 -0.55 8.24 7.47 1lpbB1 VAL 426 HA -0.03 0.22 0.64 -0.75 4.13 4.20 1lpbB1 VAL 426 HB 0.01 0.07 0.13 -0.04 2.12 2.28 1lpbB1 VAL 426 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1lpbB1 VAL 426 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.82 1lpbB1 GLY 427 H -0.05 0.47 -0.46 -0.55 8.43 7.84 1lpbB1 GLY 427 HA2 -0.02 0.07 0.20 -0.51 4.01 3.75 1lpbB1 GLY 427 HA3 -0.03 0.16 0.46 -0.51 4.01 4.09 1lpbB1 LYS 428 H 0.06 -0.04 -0.12 -0.55 8.42 7.77 1lpbB1 LYS 428 HA -0.09 0.16 0.68 -0.75 4.32 4.33 1lpbB1 LYS 428 HB2 0.07 -0.07 0.04 -0.04 1.87 1.87 1lpbB1 LYS 428 HB3 0.08 -0.04 -0.00 -0.04 1.79 1.79 1lpbB1 LYS 428 HG2 -0.26 0.05 -0.00 -0.04 1.46 1.21 1lpbB1 LYS 428 HG3 -0.06 0.07 -0.01 -0.04 1.46 1.42 1lpbB1 LYS 428 HD2 0.06 0.03 -0.04 -0.04 1.69 1.69 1lpbB1 LYS 428 HD3 0.19 -0.07 -0.04 -0.04 1.68 1.72 1lpbB1 LYS 428 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 1lpbB1 LYS 428 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1lpbB1 GLN 429 H -0.21 0.18 0.22 -0.55 8.47 8.11 1lpbB1 GLN 429 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1lpbB1 GLN 429 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 1lpbB1 GLN 429 HA 0.05 0.39 1.14 -0.75 4.36 5.18 1lpbB1 GLN 429 HB2 -0.08 -0.03 0.10 -0.04 2.15 2.10 1lpbB1 GLN 429 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 1lpbB1 GLN 429 HG2 0.07 0.03 -0.12 -0.04 2.40 2.34 1lpbB1 GLN 429 HG3 0.01 -0.01 -0.35 -0.04 2.39 2.01 1lpbB1 PHE 430 H 0.27 0.67 0.40 -0.55 8.34 9.13 1lpbB1 PHE 430 HA -0.05 0.14 0.89 -0.75 4.62 4.86 1lpbB1 PHE 430 HB2 0.38 -0.07 0.08 -0.04 3.15 3.50 1lpbB1 PHE 430 HB3 -0.01 0.06 0.06 -0.04 3.06 3.13 1lpbB1 PHE 430 HD2 0.12 0.08 -0.03 -0.04 7.28 7.41 1lpbB1 PHE 430 HE2 0.10 0.01 -0.05 -0.04 7.38 7.40 1lpbB1 PHE 430 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.33 1lpbB1 ASN 431 H -0.22 0.16 0.21 -0.55 8.53 8.13 1lpbB1 ASN 431 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 1lpbB1 ASN 431 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 1lpbB1 ASN 431 HA 0.02 0.30 1.15 -0.75 4.76 5.48 1lpbB1 ASN 431 HB2 -0.12 -0.11 0.13 -0.04 2.88 2.73 1lpbB1 ASN 431 HB3 -0.05 0.09 0.05 -0.04 2.79 2.84 1lpbB1 PHE 432 H 0.15 0.62 0.37 -0.55 8.34 8.93 1lpbB1 PHE 432 HA 0.05 0.22 0.78 -0.75 4.62 4.91 1lpbB1 PHE 432 HB2 0.07 -0.05 0.01 -0.04 3.15 3.13 1lpbB1 PHE 432 HB3 0.05 0.03 -0.15 -0.04 3.06 2.96 1lpbB1 PHE 432 HD2 0.08 0.07 -0.46 -0.04 7.28 6.93 1lpbB1 PHE 432 HE2 0.11 0.04 -0.38 -0.04 7.38 7.10 1lpbB1 PHE 432 HZ -0.02 0.03 -0.35 -0.04 7.32 6.95 1lpbB1 CYS 433 H 0.13 0.62 0.26 -0.55 8.50 8.97 1lpbB1 CYS 433 HA 0.05 0.40 1.09 -0.75 4.58 5.37 1lpbB1 CYS 433 HB2 0.03 -0.01 0.03 -0.04 2.97 2.98 1lpbB1 CYS 433 HB3 0.02 0.02 0.07 -0.04 2.97 3.04 1lpbB1 SER 434 H 0.01 0.64 0.31 -0.55 8.46 8.87 1lpbB1 SER 434 HA 0.02 0.07 0.47 -0.75 4.49 4.29 1lpbB1 SER 434 HB2 0.04 0.05 0.08 -0.04 3.95 4.07 1lpbB1 SER 434 HB3 -0.01 0.27 0.09 -0.04 3.93 4.23 1lpbB1 PRO 435 HA -0.01 0.16 0.73 -0.51 4.44 4.81 1lpbB1 PRO 435 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 1lpbB1 PRO 435 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1lpbB1 PRO 435 HG2 0.01 0.03 -0.08 -0.04 2.03 1.95 1lpbB1 PRO 435 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1lpbB1 PRO 435 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 1lpbB1 PRO 435 HD3 0.01 0.16 0.06 -0.04 3.65 3.85 1lpbB1 GLU 436 H 0.01 0.06 0.07 -0.55 8.60 8.19 1lpbB1 GLU 436 HA 0.02 0.11 0.52 -0.75 4.29 4.18 1lpbB1 GLU 436 HB2 0.02 -0.02 0.16 -0.04 2.09 2.22 1lpbB1 GLU 436 HB3 0.04 0.03 -0.01 -0.04 1.99 2.02 1lpbB1 GLU 436 HG2 0.03 -0.00 0.09 -0.04 2.34 2.41 1lpbB1 GLU 436 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 1lpbB1 THR 437 H 0.05 0.26 0.16 -0.55 8.28 8.20 1lpbB1 THR 437 HA 0.06 0.13 0.34 -0.75 4.39 4.17 1lpbB1 THR 437 HB 0.11 -0.08 -0.36 -0.04 4.32 3.94 1lpbB1 THR 437 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 1lpbB1 VAL 438 H 0.28 0.52 0.06 -0.55 8.24 8.55 1lpbB1 VAL 438 HA 0.15 0.14 0.93 -0.75 4.13 4.59 1lpbB1 VAL 438 HB 0.14 0.10 0.04 -0.04 2.12 2.36 1lpbB1 VAL 438 HG13 0.13 -0.02 -0.33 -0.04 0.97 0.70 1lpbB1 VAL 438 HG23 0.42 0.01 -0.04 -0.04 0.95 1.30 1lpbB1 ARG 439 H 0.10 0.09 0.15 -0.55 8.46 8.25 1lpbB1 ARG 439 HA 0.18 0.29 0.62 -0.75 4.34 4.68 1lpbB1 ARG 439 HB2 -0.02 0.00 0.03 -0.04 1.90 1.87 1lpbB1 ARG 439 HB3 -0.03 0.00 0.12 -0.04 1.80 1.85 1lpbB1 ARG 439 HG2 0.07 -0.08 0.05 -0.04 1.67 1.67 1lpbB1 ARG 439 HG3 0.02 -0.01 0.03 -0.04 1.67 1.68 1lpbB1 ARG 439 HD2 0.11 0.20 -0.07 -0.04 3.22 3.42 1lpbB1 ARG 439 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 1lpbB1 GLU 440 H -0.36 0.11 0.15 -0.55 8.60 7.95 1lpbB1 GLU 440 HA -1.68 0.06 0.41 -0.75 4.29 2.33 1lpbB1 GLU 440 HB2 -1.13 -0.02 0.10 -0.04 2.09 1.00 1lpbB1 GLU 440 HB3 -1.62 -0.01 0.10 -0.04 1.99 0.42 1lpbB1 GLU 440 HG2 -0.31 -0.01 0.07 -0.04 2.34 2.06 1lpbB1 GLU 440 HG3 -0.32 0.05 -0.15 -0.04 2.34 1.88 1lpbB1 GLU 441 H -0.49 0.52 0.35 -0.55 8.60 8.43 1lpbB1 GLU 441 HA -0.19 0.00 0.28 -0.75 4.29 3.63 1lpbB1 GLU 441 HB2 -0.18 0.17 -0.08 -0.04 2.09 1.96 1lpbB1 GLU 441 HB3 -0.15 -0.03 0.17 -0.04 1.99 1.94 1lpbB1 GLU 441 HG2 -0.19 0.03 0.02 -0.04 2.34 2.16 1lpbB1 GLU 441 HG3 -0.20 -0.09 -0.13 -0.04 2.34 1.87 1lpbB1 VAL 442 H -0.16 0.26 -0.09 -0.55 8.24 7.69 1lpbB1 VAL 442 HA -0.05 0.10 0.77 -0.75 4.13 4.20 1lpbB1 VAL 442 HB 0.00 0.08 0.02 -0.04 2.12 2.18 1lpbB1 VAL 442 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 1lpbB1 VAL 442 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.67 1lpbB1 LEU 443 H -0.01 0.11 0.08 -0.55 8.37 8.00 1lpbB1 LEU 443 HA 0.04 0.22 0.64 -0.75 4.35 4.50 1lpbB1 LEU 443 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 1lpbB1 LEU 443 HB3 0.02 0.01 -0.19 -0.04 1.64 1.43 1lpbB1 LEU 443 HG 0.02 -0.01 -0.09 -0.04 1.64 1.51 1lpbB1 LEU 443 HD13 0.01 0.00 -0.21 -0.04 0.93 0.69 1lpbB1 LEU 443 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1lpbB1 LEU 444 H 0.17 0.87 0.30 -0.55 8.37 9.16 1lpbB1 LEU 444 HA 0.11 0.09 0.66 -0.75 4.35 4.46 1lpbB1 LEU 444 HB2 0.38 0.07 -0.02 -0.04 1.64 2.03 1lpbB1 LEU 444 HB3 0.34 -0.13 0.14 -0.04 1.64 1.94 1lpbB1 LEU 444 HG 0.15 -0.02 -0.19 -0.04 1.64 1.54 1lpbB1 LEU 444 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1lpbB1 LEU 444 HD23 0.07 0.02 -0.10 -0.04 0.89 0.85 1lpbB1 THR 445 H 0.04 0.18 0.08 -0.55 8.28 8.03 1lpbB1 THR 445 HA 0.01 0.13 0.94 -0.75 4.39 4.71 1lpbB1 THR 445 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 1lpbB1 THR 445 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 1lpbB1 LEU 446 H 0.03 0.65 0.40 -0.55 8.37 8.90 1lpbB1 LEU 446 HA 0.08 0.20 0.92 -0.75 4.35 4.81 1lpbB1 LEU 446 HB2 0.08 0.04 0.11 -0.04 1.64 1.84 1lpbB1 LEU 446 HB3 0.21 -0.04 -0.10 -0.04 1.64 1.67 1lpbB1 LEU 446 HG 0.06 0.05 -0.24 -0.04 1.64 1.47 1lpbB1 LEU 446 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.79 1lpbB1 LEU 446 HD23 0.07 0.01 -0.46 -0.04 0.89 0.48 1lpbB1 THR 447 H 0.13 0.41 0.30 -0.55 8.28 8.57 1lpbB1 THR 447 HA 0.21 0.21 0.94 -0.75 4.39 5.00 1lpbB1 THR 447 HB 0.08 0.05 0.12 -0.04 4.32 4.53 1lpbB1 THR 447 HG23 0.05 0.00 -0.08 -0.04 1.22 1.14 1lpbB1 PRO 448 HA -0.43 0.13 0.49 -0.51 4.44 4.12 1lpbB1 PRO 448 HB2 0.01 -0.01 0.13 -0.04 2.28 2.36 1lpbB1 PRO 448 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 1lpbB1 PRO 448 HG2 0.11 0.01 0.17 -0.04 2.03 2.28 1lpbB1 PRO 448 HG3 0.30 0.09 0.10 -0.04 2.03 2.48 1lpbB1 PRO 448 HD2 0.08 0.06 0.22 -0.04 3.68 4.01 1lpbB1 PRO 448 HD3 0.18 0.20 0.36 -0.04 3.65 4.36 1lpbB1 CYS 449 H -0.30 0.58 0.21 -0.55 8.50 8.45 1lpbB1 CYS 449 HA -0.05 0.16 0.49 -0.75 4.58 4.43 1lpbB1 CYS 449 HB2 -0.03 -0.02 0.02 -0.04 2.97 2.91 1lpbB1 CYS 449 HB3 -0.02 0.12 -0.23 -0.04 2.97 2.80