============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 5 0.900 25.303 -6.807 84.729 -99.200 -91.000 TRP 14 1.040 13.840 -30.000 78.255 -99.200 -91.000 TRP6 14 1.020 14.999 -31.652 79.475 -99.200 -91.000 TYR 17 0.840 20.470 -31.726 82.199 -99.200 -91.000 TYR 33 0.840 31.931 -4.694 74.106 -99.200 -91.000 TYR 57 0.840 22.624 -3.203 78.330 -99.200 -91.000 TYR 78 0.840 22.849 -7.419 49.601 -99.200 -91.000 TYR 83 0.840 18.881 -13.170 39.902 -99.200 -91.000 TYR 88 0.840 15.890 -18.527 39.099 -99.200 -91.000 TYR 92 0.840 16.497 -22.212 36.071 -99.200 -91.000 TRP 97 1.040 14.320 -26.676 34.664 -99.200 -91.000 TRP6 97 1.020 16.384 -26.363 33.566 -99.200 -91.000 PHE 145 1.000 21.330 -11.079 66.179 -99.200 -91.000 PHE 159 1.000 16.107 -10.847 67.034 -99.200 -91.000 TYR 163 0.840 12.661 -9.032 51.103 -99.200 -91.000 TYR 165 0.840 16.869 -7.350 48.840 -99.200 -91.000 PHE 166 1.000 19.773 -11.706 44.946 -99.200 -91.000 TRP 169 1.040 10.752 -23.485 40.336 -99.200 -91.000 TRP6 169 1.020 8.646 -23.391 41.389 -99.200 -91.000 TRP 179 1.040 8.865 -19.098 43.642 -99.200 -91.000 TRP6 179 1.020 10.694 -18.544 42.254 -99.200 -91.000 TYR 183 0.840 19.640 -14.723 54.083 -99.200 -91.000 HIS 193 0.900 23.755 -25.643 78.955 -99.200 -91.000 TRP 195 1.040 15.376 -17.208 79.034 -99.200 -91.000 TRP6 195 1.020 15.786 -15.663 80.769 -99.200 -91.000 HIS 198 0.900 9.382 -10.848 78.755 -99.200 -91.000 PHE 201 1.000 11.718 -13.944 67.530 -99.200 -91.000 TYR 214 0.840 7.412 -13.505 39.909 -99.200 -91.000 TYR 215 0.840 8.198 -20.454 37.617 -99.200 -91.000 TYR 219 0.840 10.508 -13.871 43.939 -99.200 -91.000 HIS 221 0.900 11.337 -11.625 48.279 -99.200 -91.000 HIS 222 0.900 9.494 -12.560 54.905 -99.200 -91.000 TYR 234 0.840 20.876 -30.188 77.817 -99.200 -91.000 TYR 239 0.840 6.484 -14.749 80.271 -99.200 -91.000 TYR 241 0.840 2.695 -10.187 69.371 -99.200 -91.000 TYR 242 0.840 7.876 -17.096 68.117 -99.200 -91.000 HIS 243 0.900 3.473 -9.215 65.003 -99.200 -91.000 HIS 245 0.900 7.934 -15.827 59.403 -99.200 -91.000 PHE 251 1.000 11.647 -25.689 68.263 -99.200 -91.000 HIS 269 0.900 7.782 -20.354 80.361 -99.200 -91.000 HIS 270 0.900 3.665 -18.250 80.882 -99.200 -91.000 TYR 273 0.840 3.771 -19.546 68.918 -99.200 -91.000 PHE 285 1.000 14.922 -37.953 64.925 -99.200 -91.000 HIS 289 0.900 6.700 -28.533 79.968 -99.200 -91.000 TYR 291 0.840 5.205 -24.126 81.029 -99.200 -91.000 TYR 294 0.840 -4.566 -16.259 72.683 -99.200 -91.000 TYR 295 0.840 -0.067 -22.124 69.787 -99.200 -91.000 TYR 304 0.840 1.913 -13.361 57.024 -99.200 -91.000 PHE 306 1.000 -4.165 -22.441 63.167 -99.200 -91.000 TYR 308 0.840 1.198 -27.632 60.704 -99.200 -91.000 TRP 310 1.040 1.223 -27.385 69.478 -99.200 -91.000 TRP6 310 1.020 -0.240 -28.394 71.033 -99.200 -91.000 TYR 319 0.840 4.096 -33.902 79.716 -99.200 -91.000 PHE 339 1.000 4.172 -32.842 59.028 -99.200 -91.000 TYR 346 0.840 0.198 -35.490 78.963 -99.200 -91.000 TRP 371 1.040 9.244 -36.032 77.336 -99.200 -91.000 TRP6 371 1.020 9.705 -33.818 78.025 -99.200 -91.000 HIS 376 0.900 6.939 -27.660 85.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bspA1 ALA 1 HA 0.01 -0.09 0.15 -0.75 4.34 3.64 2bspA1 ALA 1 HB3 0.09 -0.02 -0.12 -0.04 1.41 1.32 2bspA1 ASP 2 H 0.07 0.05 0.03 -0.55 8.40 8.00 2bspA1 ASP 2 HA 0.07 0.20 0.62 -0.75 4.63 4.76 2bspA1 ASP 2 HB2 0.10 -0.04 0.16 -0.04 2.71 2.88 2bspA1 ASP 2 HB3 0.06 0.06 0.07 -0.04 2.70 2.84 2bspA1 LEU 3 H 0.10 0.16 0.13 -0.55 8.37 8.22 2bspA1 LEU 3 HA 0.06 0.11 0.28 -0.75 4.35 4.05 2bspA1 LEU 3 HB2 0.05 0.11 0.14 -0.04 1.64 1.91 2bspA1 LEU 3 HB3 0.14 -0.06 0.07 -0.04 1.64 1.75 2bspA1 LEU 3 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 2bspA1 LEU 3 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2bspA1 LEU 3 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2bspA1 GLY 4 H 0.22 0.02 -0.19 -0.55 8.43 7.93 2bspA1 GLY 4 HA2 -0.19 0.07 0.29 -0.51 4.01 3.68 2bspA1 GLY 4 HA3 -0.08 -0.00 0.18 -0.51 4.01 3.60 2bspA1 HIS 5 H 0.24 0.12 -0.44 -0.55 8.41 7.78 2bspA1 HIS 5 HA 0.05 0.21 0.77 -0.75 4.63 4.90 2bspA1 HIS 5 HB2 0.05 -0.15 -0.00 -0.04 3.26 3.13 2bspA1 HIS 5 HB3 0.04 0.03 0.08 -0.04 3.20 3.31 2bspA1 HIS 5 HD2 0.03 0.26 0.06 -0.04 6.97 7.27 2bspA1 HIS 5 HE1 0.08 -0.05 -0.10 -0.04 7.75 7.64 2bspA1 GLN 6 H 0.13 0.26 -0.26 -0.55 8.47 8.04 2bspA1 GLN 6 HA 0.14 0.02 0.48 -0.75 4.36 4.24 2bspA1 GLN 6 HB2 0.15 0.06 0.01 -0.04 2.15 2.33 2bspA1 GLN 6 HB3 0.24 -0.01 -0.07 -0.04 2.02 2.14 2bspA1 GLN 6 HG2 0.11 -0.03 -0.08 -0.04 2.40 2.36 2bspA1 GLN 6 HG3 0.11 0.14 -0.35 -0.04 2.39 2.26 2bspA1 GLN 6 HE21 0.04 -0.12 -0.08 -0.04 6.97 6.77 2bspA1 GLN 6 HE22 0.06 0.53 -0.11 -0.04 7.69 8.13 2bspA1 THR 7 H 0.13 0.09 0.13 -0.55 8.28 8.08 2bspA1 THR 7 HA 0.21 0.22 0.89 -0.75 4.39 4.95 2bspA1 THR 7 HB 0.04 0.09 0.15 -0.04 4.32 4.56 2bspA1 THR 7 HG23 0.07 0.04 -0.07 -0.04 1.22 1.22 2bspA1 LEU 8 H -0.01 0.57 0.22 -0.55 8.37 8.59 2bspA1 LEU 8 HA -1.25 -0.02 0.46 -0.75 4.35 2.79 2bspA1 LEU 8 HB2 -0.56 -0.02 0.06 -0.04 1.64 1.08 2bspA1 LEU 8 HB3 -0.22 0.02 0.12 -0.04 1.64 1.52 2bspA1 LEU 8 HG -0.38 0.16 -0.20 -0.04 1.64 1.18 2bspA1 LEU 8 HD13 -1.55 -0.01 0.04 -0.04 0.93 -0.63 2bspA1 LEU 8 HD23 -0.15 0.01 -0.28 -0.04 0.89 0.43 2bspA1 GLY 9 H -0.40 0.06 0.16 -0.55 8.43 7.70 2bspA1 GLY 9 HA2 -0.08 0.11 0.36 -0.51 4.01 3.90 2bspA1 GLY 9 HA3 -0.09 -0.05 0.29 -0.51 4.01 3.65 2bspA1 SER 10 H -0.05 0.14 0.13 -0.55 8.46 8.13 2bspA1 SER 10 HA -0.06 0.20 0.18 -0.75 4.49 4.06 2bspA1 SER 10 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 2bspA1 SER 10 HB3 -0.04 0.04 0.10 -0.04 3.93 3.99 2bspA1 ASN 11 H -0.05 -0.02 -0.48 -0.55 8.53 7.43 2bspA1 ASN 11 HA -0.06 0.26 0.73 -0.75 4.76 4.93 2bspA1 ASN 11 HB2 -0.11 0.02 0.11 -0.04 2.88 2.85 2bspA1 ASN 11 HB3 -0.07 0.04 -0.12 -0.04 2.79 2.60 2bspA1 ASN 11 HD21 -0.04 -0.08 -0.06 -0.04 7.03 6.81 2bspA1 ASN 11 HD22 -0.10 0.09 -0.01 -0.04 7.74 7.67 2bspA1 ASP 12 H -0.06 0.55 -0.30 -0.55 8.40 8.04 2bspA1 ASP 12 HA 0.05 0.02 0.39 -0.75 4.63 4.34 2bspA1 ASP 12 HB2 -0.05 -0.10 0.01 -0.04 2.71 2.53 2bspA1 ASP 12 HB3 -0.20 0.10 0.15 -0.04 2.70 2.70 2bspA1 GLY 13 H 0.07 0.37 -0.24 -0.55 8.43 8.08 2bspA1 GLY 13 HA2 0.14 0.24 0.38 -0.51 4.01 4.26 2bspA1 GLY 13 HA3 0.21 0.02 0.45 -0.51 4.01 4.19 2bspA1 TRP 14 H 0.36 0.15 0.10 -0.55 7.97 8.04 2bspA1 TRP 14 HA 0.18 0.06 0.24 -0.75 4.62 4.35 2bspA1 TRP 14 HB2 0.12 0.05 -0.02 -0.04 3.23 3.33 2bspA1 TRP 14 HB3 0.12 -0.01 0.01 -0.04 3.23 3.32 2bspA1 TRP 14 HD1 0.15 0.03 -0.30 -0.04 7.22 7.05 2bspA1 TRP 14 HE1 -0.21 0.12 -0.01 -0.04 10.20 10.06 2bspA1 TRP 14 HE3 0.15 -0.02 0.09 -0.04 7.59 7.77 2bspA1 TRP 14 HZ2 -0.33 0.04 -0.01 -0.04 7.44 7.10 2bspA1 TRP 14 HZ3 -0.24 0.02 0.03 -0.04 7.13 6.90 2bspA1 TRP 14 HH2 -0.06 0.04 0.03 -0.04 7.19 7.16 2bspA1 GLY 15 H 0.27 0.11 -0.62 -0.55 8.43 7.65 2bspA1 GLY 15 HA2 0.28 0.22 0.07 -0.51 4.01 4.07 2bspA1 GLY 15 HA3 0.19 0.04 0.06 -0.51 4.01 3.79 2bspA1 ALA 16 H 0.15 0.47 -0.57 -0.55 8.40 7.91 2bspA1 ALA 16 HA 0.04 0.02 0.53 -0.75 4.34 4.18 2bspA1 ALA 16 HB3 -0.01 0.05 -0.24 -0.04 1.41 1.17 2bspA1 TYR 17 H 0.33 0.29 -0.46 -0.55 8.29 7.90 2bspA1 TYR 17 HA 0.02 0.04 0.37 -0.75 4.56 4.24 2bspA1 TYR 17 HB2 0.33 -0.02 0.10 -0.04 3.06 3.42 2bspA1 TYR 17 HB3 -0.37 0.04 0.02 -0.04 2.98 2.62 2bspA1 TYR 17 HD2 -0.36 -0.00 -0.09 -0.04 7.15 6.66 2bspA1 TYR 17 HE2 0.04 0.00 0.01 -0.04 6.85 6.87 2bspA1 SER 18 H -1.01 0.07 0.14 -0.55 8.46 7.11 2bspA1 SER 18 HA -0.40 0.01 0.37 -0.75 4.49 3.72 2bspA1 SER 18 HB2 -0.12 0.03 0.16 -0.04 3.95 3.97 2bspA1 SER 18 HB3 -0.36 -0.02 0.06 -0.04 3.93 3.57 2bspA1 THR 19 H -0.15 0.09 0.23 -0.55 8.28 7.90 2bspA1 THR 19 HA -0.14 0.04 0.43 -0.75 4.39 3.97 2bspA1 THR 19 HB -0.19 0.02 0.11 -0.04 4.32 4.22 2bspA1 THR 19 HG23 -0.08 -0.03 0.05 -0.04 1.22 1.12 2bspA1 GLY 20 H -0.16 0.48 -0.43 -0.55 8.43 7.77 2bspA1 GLY 20 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 2bspA1 GLY 20 HA3 -0.07 0.03 0.25 -0.51 4.01 3.72 2bspA1 THR 21 H -0.00 0.18 0.03 -0.55 8.28 7.93 2bspA1 THR 21 HA 0.06 0.13 0.94 -0.75 4.39 4.77 2bspA1 THR 21 HB 0.08 -0.08 0.03 -0.04 4.32 4.31 2bspA1 THR 21 HG23 0.24 -0.01 -0.22 -0.04 1.22 1.19 2bspA1 THR 22 H 0.03 0.20 0.08 -0.55 8.28 8.05 2bspA1 THR 22 HA 0.07 0.14 0.87 -0.75 4.39 4.72 2bspA1 THR 22 HB 0.03 -0.03 0.03 -0.04 4.32 4.31 2bspA1 THR 22 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 2bspA1 GLY 23 H 0.09 -0.04 -0.08 -0.55 8.43 7.85 2bspA1 GLY 23 HA2 0.07 0.24 0.09 -0.51 4.01 3.90 2bspA1 GLY 23 HA3 0.08 0.01 0.17 -0.51 4.01 3.76 2bspA1 GLY 24 H 0.01 0.14 -0.01 -0.55 8.43 8.02 2bspA1 GLY 24 HA2 0.01 0.18 0.76 -0.51 4.01 4.45 2bspA1 GLY 24 HA3 -0.01 0.30 0.42 -0.51 4.01 4.20 2bspA1 SER 25 H 0.02 0.52 -0.23 -0.55 8.46 8.22 2bspA1 SER 25 HA -0.07 0.08 0.29 -0.75 4.49 4.03 2bspA1 SER 25 HB2 0.09 0.04 0.04 -0.04 3.95 4.08 2bspA1 SER 25 HB3 0.06 0.11 -0.04 -0.04 3.93 4.03 2bspA1 LYS 26 H 0.02 0.10 -0.40 -0.55 8.42 7.60 2bspA1 LYS 26 HA 0.06 0.13 0.62 -0.75 4.32 4.38 2bspA1 LYS 26 HB2 0.02 0.03 0.00 -0.04 1.87 1.89 2bspA1 LYS 26 HB3 0.03 -0.04 0.12 -0.04 1.79 1.85 2bspA1 LYS 26 HG2 0.03 0.02 -0.08 -0.04 1.46 1.40 2bspA1 LYS 26 HG3 0.03 -0.01 -0.08 -0.04 1.46 1.36 2bspA1 LYS 26 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2bspA1 LYS 26 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 2bspA1 LYS 26 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2bspA1 LYS 26 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2bspA1 ALA 27 H 0.00 0.51 -0.46 -0.55 8.40 7.90 2bspA1 ALA 27 HA 0.02 0.02 0.27 -0.75 4.34 3.89 2bspA1 ALA 27 HB3 -0.02 -0.01 -0.19 -0.04 1.41 1.15 2bspA1 SER 28 H 0.01 0.12 0.17 -0.55 8.46 8.21 2bspA1 SER 28 HA 0.03 0.16 0.62 -0.75 4.49 4.54 2bspA1 SER 28 HB2 0.00 -0.09 0.16 -0.04 3.95 3.99 2bspA1 SER 28 HB3 0.01 0.10 0.13 -0.04 3.93 4.14 2bspA1 SER 29 H 0.00 0.13 0.15 -0.55 8.46 8.20 2bspA1 SER 29 HA 0.00 0.15 0.22 -0.75 4.49 4.10 2bspA1 SER 29 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2bspA1 SER 29 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 2bspA1 SER 30 H -0.04 0.02 -0.20 -0.55 8.46 7.70 2bspA1 SER 30 HA -0.09 0.11 0.49 -0.75 4.49 4.24 2bspA1 SER 30 HB2 -0.02 0.05 0.07 -0.04 3.95 4.01 2bspA1 SER 30 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 2bspA1 ASN 31 H -0.10 0.32 -0.40 -0.55 8.53 7.81 2bspA1 ASN 31 HA -0.36 0.19 0.81 -0.75 4.76 4.65 2bspA1 ASN 31 HB2 -0.02 -0.04 0.18 -0.04 2.88 2.97 2bspA1 ASN 31 HB3 0.05 0.08 0.34 -0.04 2.79 3.22 2bspA1 ASN 31 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 2bspA1 ASN 31 HD22 0.01 -0.09 0.03 -0.04 7.74 7.65 2bspA1 VAL 32 H -0.32 0.34 -0.37 -0.55 8.24 7.34 2bspA1 VAL 32 HA -0.09 0.23 1.05 -0.75 4.13 4.56 2bspA1 VAL 32 HB -0.04 0.05 0.18 -0.04 2.12 2.27 2bspA1 VAL 32 HG13 0.16 -0.04 -0.09 -0.04 0.97 0.96 2bspA1 VAL 32 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 2bspA1 TYR 33 H 0.13 0.75 0.38 -0.55 8.29 9.00 2bspA1 TYR 33 HA 0.05 0.17 1.03 -0.75 4.56 5.06 2bspA1 TYR 33 HB2 0.03 -0.03 0.04 -0.04 3.06 3.06 2bspA1 TYR 33 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.89 2bspA1 TYR 33 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 2bspA1 TYR 33 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 2bspA1 THR 34 H 0.16 0.23 0.15 -0.55 8.28 8.27 2bspA1 THR 34 HA 0.18 0.23 1.01 -0.75 4.39 5.05 2bspA1 THR 34 HB 0.05 -0.03 0.16 -0.04 4.32 4.46 2bspA1 THR 34 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 2bspA1 VAL 35 H 0.10 0.80 0.33 -0.55 8.24 8.91 2bspA1 VAL 35 HA 0.04 0.15 1.05 -0.75 4.13 4.62 2bspA1 VAL 35 HB 0.02 -0.16 -0.07 -0.04 2.12 1.87 2bspA1 VAL 35 HG13 0.03 0.04 -0.33 -0.04 0.97 0.67 2bspA1 VAL 35 HG23 0.04 0.05 -0.14 -0.04 0.95 0.85 2bspA1 SER 36 H 0.02 0.03 0.21 -0.55 8.46 8.18 2bspA1 SER 36 HA 0.01 0.33 0.89 -0.75 4.49 4.97 2bspA1 SER 36 HB2 0.00 0.02 0.20 -0.04 3.95 4.14 2bspA1 SER 36 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 2bspA1 ASN 37 H 0.01 0.12 0.20 -0.55 8.53 8.31 2bspA1 ASN 37 HA 0.01 0.22 0.62 -0.75 4.76 4.85 2bspA1 ASN 37 HB2 0.01 -0.03 0.21 -0.04 2.88 3.03 2bspA1 ASN 37 HB3 0.01 0.24 -0.01 -0.04 2.79 2.98 2bspA1 ASN 37 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 2bspA1 ASN 37 HD22 0.01 0.13 -0.10 -0.04 7.74 7.73 2bspA1 ARG 38 H 0.02 0.27 0.17 -0.55 8.46 8.36 2bspA1 ARG 38 HA 0.03 0.09 0.30 -0.75 4.34 4.00 2bspA1 ARG 38 HB2 0.03 0.17 0.13 -0.04 1.90 2.19 2bspA1 ARG 38 HB3 0.02 -0.02 0.12 -0.04 1.80 1.88 2bspA1 ARG 38 HG2 0.02 -0.07 -0.10 -0.04 1.67 1.48 2bspA1 ARG 38 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 2bspA1 ARG 38 HD2 0.05 0.07 0.13 -0.04 3.22 3.43 2bspA1 ARG 38 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 2bspA1 ASN 39 H 0.01 0.09 -0.09 -0.55 8.53 7.99 2bspA1 ASN 39 HA -0.00 0.13 0.38 -0.75 4.76 4.51 2bspA1 ASN 39 HB2 0.00 -0.08 0.09 -0.04 2.88 2.85 2bspA1 ASN 39 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 2bspA1 ASN 39 HD21 0.00 0.46 0.13 -0.04 7.03 7.59 2bspA1 ASN 39 HD22 0.00 -0.06 0.03 -0.04 7.74 7.67 2bspA1 GLN 40 H -0.00 0.03 -0.19 -0.55 8.47 7.77 2bspA1 GLN 40 HA -0.02 0.11 0.44 -0.75 4.36 4.13 2bspA1 GLN 40 HB2 0.01 -0.16 0.20 -0.04 2.15 2.15 2bspA1 GLN 40 HB3 0.01 0.11 0.09 -0.04 2.02 2.18 2bspA1 GLN 40 HG2 0.01 0.09 0.06 -0.04 2.40 2.52 2bspA1 GLN 40 HG3 0.01 -0.07 0.05 -0.04 2.39 2.34 2bspA1 GLN 40 HE21 0.02 0.03 0.03 -0.04 6.97 7.00 2bspA1 GLN 40 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2bspA1 LEU 41 H -0.01 0.40 -0.16 -0.55 8.37 8.05 2bspA1 LEU 41 HA -0.04 0.04 0.36 -0.75 4.35 3.95 2bspA1 LEU 41 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.54 2bspA1 LEU 41 HB3 0.01 0.08 0.11 -0.04 1.64 1.79 2bspA1 LEU 41 HG -0.07 0.06 -0.36 -0.04 1.64 1.23 2bspA1 LEU 41 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.74 2bspA1 LEU 41 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.80 2bspA1 VAL 42 H -0.03 0.61 0.01 -0.55 8.24 8.27 2bspA1 VAL 42 HA -0.06 0.07 0.40 -0.75 4.13 3.79 2bspA1 VAL 42 HB -0.03 -0.02 0.07 -0.04 2.12 2.11 2bspA1 VAL 42 HG13 -0.01 0.02 0.05 -0.04 0.97 0.99 2bspA1 VAL 42 HG23 -0.02 0.05 0.10 -0.04 0.95 1.04 2bspA1 SER 43 H -0.06 0.44 -0.20 -0.55 8.46 8.10 2bspA1 SER 43 HA -0.07 -0.01 0.43 -0.75 4.49 4.09 2bspA1 SER 43 HB2 -0.07 0.06 0.16 -0.04 3.95 4.07 2bspA1 SER 43 HB3 -0.07 -0.04 -0.01 -0.04 3.93 3.77 2bspA1 ALA 44 H -0.18 0.45 -0.15 -0.55 8.40 7.98 2bspA1 ALA 44 HA -0.67 0.02 0.45 -0.75 4.34 3.38 2bspA1 ALA 44 HB3 -0.43 -0.01 0.05 -0.04 1.41 0.97 2bspA1 LEU 45 H -0.15 0.37 -0.14 -0.55 8.37 7.90 2bspA1 LEU 45 HA -0.10 0.04 0.47 -0.75 4.35 4.01 2bspA1 LEU 45 HB2 -0.10 0.03 0.16 -0.04 1.64 1.69 2bspA1 LEU 45 HB3 -0.10 0.07 0.05 -0.04 1.64 1.62 2bspA1 LEU 45 HG -0.13 0.02 0.01 -0.04 1.64 1.50 2bspA1 LEU 45 HD13 -0.21 -0.03 -0.15 -0.04 0.93 0.50 2bspA1 LEU 45 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.66 2bspA1 GLY 46 H -0.09 0.34 -0.10 -0.55 8.43 8.04 2bspA1 GLY 46 HA2 -0.05 -0.05 0.32 -0.51 4.01 3.72 2bspA1 GLY 46 HA3 -0.04 0.04 0.46 -0.51 4.01 3.96 2bspA1 LYS 47 H -0.02 0.01 0.15 -0.55 8.42 8.01 2bspA1 LYS 47 HA -0.02 0.26 0.80 -0.75 4.32 4.61 2bspA1 LYS 47 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.90 2bspA1 LYS 47 HB3 -0.01 -0.18 0.18 -0.04 1.79 1.74 2bspA1 LYS 47 HG2 -0.01 0.06 0.03 -0.04 1.46 1.49 2bspA1 LYS 47 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 2bspA1 LYS 47 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2bspA1 LYS 47 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 2bspA1 LYS 47 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2bspA1 LYS 47 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2bspA1 GLU 48 H -0.01 0.12 0.13 -0.55 8.60 8.29 2bspA1 GLU 48 HA -0.00 0.14 0.25 -0.75 4.29 3.92 2bspA1 GLU 48 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 2bspA1 GLU 48 HB3 0.00 -0.06 0.13 -0.04 1.99 2.01 2bspA1 GLU 48 HG2 0.00 0.03 -0.35 -0.04 2.34 1.98 2bspA1 GLU 48 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32 2bspA1 THR 49 H -0.00 -0.00 -0.25 -0.55 8.28 7.48 2bspA1 THR 49 HA 0.01 0.09 0.42 -0.75 4.39 4.15 2bspA1 THR 49 HB 0.01 0.01 0.08 -0.04 4.32 4.37 2bspA1 THR 49 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2bspA1 ASN 50 H -0.00 0.53 -0.44 -0.55 8.53 8.07 2bspA1 ASN 50 HA 0.01 -0.04 0.65 -0.75 4.76 4.62 2bspA1 ASN 50 HB2 -0.01 -0.28 0.15 -0.04 2.88 2.70 2bspA1 ASN 50 HB3 -0.01 0.30 0.26 -0.04 2.79 3.30 2bspA1 ASN 50 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.96 2bspA1 ASN 50 HD22 -0.03 0.55 -0.06 -0.04 7.74 8.16 2bspA1 THR 51 H 0.01 0.32 0.01 -0.55 8.28 8.07 2bspA1 THR 51 HA 0.01 0.33 0.60 -0.75 4.39 4.59 2bspA1 THR 51 HB 0.02 -0.04 0.10 -0.04 4.32 4.35 2bspA1 THR 51 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2bspA1 THR 52 H 0.02 -0.04 -0.21 -0.55 8.28 7.50 2bspA1 THR 52 HA 0.02 -0.00 0.47 -0.75 4.39 4.13 2bspA1 THR 52 HB 0.04 0.07 -0.02 -0.04 4.32 4.37 2bspA1 THR 52 HG23 0.03 0.01 0.02 -0.04 1.22 1.23 2bspA1 PRO 53 HA 0.02 0.40 0.60 -0.51 4.44 4.95 2bspA1 PRO 53 HB2 0.02 -0.07 -0.16 -0.04 2.28 2.03 2bspA1 PRO 53 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2bspA1 PRO 53 HG2 0.02 -0.02 -0.02 -0.04 2.03 1.97 2bspA1 PRO 53 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2bspA1 PRO 53 HD2 0.02 -0.02 0.20 -0.04 3.68 3.83 2bspA1 PRO 53 HD3 0.02 0.14 0.27 -0.04 3.65 4.03 2bspA1 LYS 54 H 0.02 0.44 0.52 -0.55 8.42 8.84 2bspA1 LYS 54 HA 0.04 0.13 0.91 -0.75 4.32 4.65 2bspA1 LYS 54 HB2 0.22 -0.01 0.11 -0.04 1.87 2.15 2bspA1 LYS 54 HB3 0.11 0.08 -0.09 -0.04 1.79 1.85 2bspA1 LYS 54 HG2 0.03 0.17 0.19 -0.04 1.46 1.81 2bspA1 LYS 54 HG3 0.04 -0.19 -0.11 -0.04 1.46 1.16 2bspA1 LYS 54 HD2 -0.01 -0.12 -0.03 -0.04 1.69 1.49 2bspA1 LYS 54 HD3 0.04 0.05 0.00 -0.04 1.68 1.73 2bspA1 LYS 54 HE2 0.00 0.06 0.07 -0.04 2.99 3.09 2bspA1 LYS 54 HE3 0.04 -0.12 -0.03 -0.04 2.99 2.84 2bspA1 ILE 55 H 0.02 0.67 0.42 -0.55 8.25 8.81 2bspA1 ILE 55 HA -0.08 0.18 1.14 -0.75 4.18 4.67 2bspA1 ILE 55 HB -0.09 -0.05 0.16 -0.04 1.89 1.87 2bspA1 ILE 55 HG12 -0.21 0.06 -0.06 -0.04 1.49 1.24 2bspA1 ILE 55 HG13 -0.13 0.07 -0.38 -0.04 1.21 0.73 2bspA1 ILE 55 HG23 -0.33 -0.05 -0.12 -0.04 0.93 0.39 2bspA1 ILE 55 HD13 -0.53 -0.05 -0.22 -0.04 0.88 0.05 2bspA1 ILE 56 H -0.10 0.77 0.41 -0.55 8.25 8.78 2bspA1 ILE 56 HA 0.12 0.20 1.16 -0.75 4.18 4.91 2bspA1 ILE 56 HB -0.02 -0.01 0.18 -0.04 1.89 2.00 2bspA1 ILE 56 HG12 0.06 -0.03 -0.11 -0.04 1.49 1.37 2bspA1 ILE 56 HG13 0.10 0.00 -0.42 -0.04 1.21 0.85 2bspA1 ILE 56 HG23 0.03 -0.04 -0.26 -0.04 0.93 0.62 2bspA1 ILE 56 HD13 -0.06 0.03 -0.19 -0.04 0.88 0.62 2bspA1 TYR 57 H 0.21 0.81 0.38 -0.55 8.29 9.14 2bspA1 TYR 57 HA 0.01 0.33 0.97 -0.75 4.56 5.12 2bspA1 TYR 57 HB2 0.02 0.01 0.25 -0.04 3.06 3.30 2bspA1 TYR 57 HB3 0.01 -0.06 -0.05 -0.04 2.98 2.84 2bspA1 TYR 57 HD2 0.01 0.11 -0.13 -0.04 7.15 7.09 2bspA1 TYR 57 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 2bspA1 ILE 58 H 0.06 0.60 0.30 -0.55 8.25 8.66 2bspA1 ILE 58 HA 0.05 0.20 0.85 -0.75 4.18 4.53 2bspA1 ILE 58 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 2bspA1 ILE 58 HG12 0.04 0.00 -0.14 -0.04 1.49 1.35 2bspA1 ILE 58 HG13 0.04 0.02 -0.23 -0.04 1.21 1.00 2bspA1 ILE 58 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 2bspA1 ILE 58 HD13 0.06 0.00 -0.19 -0.04 0.88 0.71 2bspA1 LYS 59 H 0.03 0.74 0.31 -0.55 8.42 8.95 2bspA1 LYS 59 HA 0.01 0.10 1.04 -0.75 4.32 4.72 2bspA1 LYS 59 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 2bspA1 LYS 59 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 2bspA1 LYS 59 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2bspA1 LYS 59 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2bspA1 LYS 59 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.58 2bspA1 LYS 59 HD3 -0.01 0.01 -0.13 -0.04 1.68 1.51 2bspA1 LYS 59 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2bspA1 LYS 59 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2bspA1 GLY 60 H -0.02 0.12 0.11 -0.55 8.43 8.09 2bspA1 GLY 60 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2bspA1 GLY 60 HA3 -0.02 0.09 0.55 -0.51 4.01 4.12 2bspA1 THR 61 H -0.02 0.12 0.23 -0.55 8.28 8.06 2bspA1 THR 61 HA -0.06 0.19 0.91 -0.75 4.39 4.69 2bspA1 THR 61 HB -0.02 -0.02 0.16 -0.04 4.32 4.40 2bspA1 THR 61 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 2bspA1 ILE 62 H -0.05 0.73 0.28 -0.55 8.25 8.66 2bspA1 ILE 62 HA -0.00 0.19 0.94 -0.75 4.18 4.55 2bspA1 ILE 62 HB -0.01 0.02 0.15 -0.04 1.89 2.01 2bspA1 ILE 62 HG12 0.01 0.01 -0.52 -0.04 1.49 0.94 2bspA1 ILE 62 HG13 -0.01 0.10 -0.35 -0.04 1.21 0.91 2bspA1 ILE 62 HG23 0.04 -0.05 -0.34 -0.04 0.93 0.54 2bspA1 ILE 62 HD13 0.03 0.01 -0.26 -0.04 0.88 0.62 2bspA1 ASP 63 H 0.00 0.21 0.10 -0.55 8.40 8.17 2bspA1 ASP 63 HA 0.00 0.18 0.88 -0.75 4.63 4.94 2bspA1 ASP 63 HB2 -0.00 0.00 0.04 -0.04 2.71 2.71 2bspA1 ASP 63 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2bspA1 MET 64 H 0.03 0.64 0.31 -0.55 8.47 8.90 2bspA1 MET 64 HA 0.05 0.09 0.63 -0.75 4.52 4.54 2bspA1 MET 64 HB2 0.04 0.01 -0.11 -0.04 2.15 2.05 2bspA1 MET 64 HB3 0.05 0.17 0.07 -0.04 2.03 2.28 2bspA1 MET 64 HG2 0.06 0.00 -0.07 -0.04 2.63 2.57 2bspA1 MET 64 HG3 0.11 -0.05 -0.00 -0.04 2.56 2.57 2bspA1 MET 64 HE3 0.11 0.05 -0.02 -0.04 2.10 2.20 2bspA1 ASN 65 H 0.06 0.05 -0.17 -0.55 8.53 7.92 2bspA1 ASN 65 HA 0.19 0.22 0.72 -0.75 4.76 5.14 2bspA1 ASN 65 HB2 0.11 -0.07 0.19 -0.04 2.88 3.07 2bspA1 ASN 65 HB3 0.21 0.13 0.27 -0.04 2.79 3.36 2bspA1 ASN 65 HD21 0.09 0.10 0.09 -0.04 7.03 7.27 2bspA1 ASN 65 HD22 0.08 -0.07 0.07 -0.04 7.74 7.78 2bspA1 VAL 66 H 0.07 0.54 -0.28 -0.55 8.24 8.02 2bspA1 VAL 66 HA 0.01 0.20 0.70 -0.75 4.13 4.29 2bspA1 VAL 66 HB 0.01 -0.16 -0.22 -0.04 2.12 1.71 2bspA1 VAL 66 HG13 0.01 -0.04 -0.35 -0.04 0.97 0.56 2bspA1 VAL 66 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 2bspA1 ASP 67 H -0.01 0.35 0.13 -0.55 8.40 8.33 2bspA1 ASP 67 HA 0.02 0.28 0.72 -0.75 4.63 4.90 2bspA1 ASP 67 HB2 0.00 -0.04 0.20 -0.04 2.71 2.83 2bspA1 ASP 67 HB3 -0.02 0.12 0.05 -0.04 2.70 2.81 2bspA1 ASP 68 H 0.01 0.19 0.16 -0.55 8.40 8.21 2bspA1 ASP 68 HA 0.01 0.16 0.42 -0.75 4.63 4.46 2bspA1 ASP 68 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 2bspA1 ASP 68 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 2bspA1 ASN 69 H 0.00 0.01 -0.29 -0.55 8.53 7.71 2bspA1 ASN 69 HA 0.00 0.25 0.82 -0.75 4.76 5.07 2bspA1 ASN 69 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.82 2bspA1 ASN 69 HB3 -0.00 0.05 0.15 -0.04 2.79 2.95 2bspA1 ASN 69 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2bspA1 ASN 69 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.69 2bspA1 LEU 70 H 0.00 0.42 -0.40 -0.55 8.37 7.85 2bspA1 LEU 70 HA 0.00 0.09 0.23 -0.75 4.35 3.92 2bspA1 LEU 70 HB2 -0.00 0.21 0.06 -0.04 1.64 1.87 2bspA1 LEU 70 HB3 0.00 -0.02 0.22 -0.04 1.64 1.80 2bspA1 LEU 70 HG 0.00 0.02 -0.28 -0.04 1.64 1.34 2bspA1 LEU 70 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2bspA1 LEU 70 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2bspA1 LYS 71 H -0.01 -0.11 -0.28 -0.55 8.42 7.47 2bspA1 LYS 71 HA -0.01 0.22 0.67 -0.75 4.32 4.44 2bspA1 LYS 71 HB2 -0.02 -0.15 0.04 -0.04 1.87 1.70 2bspA1 LYS 71 HB3 -0.03 0.12 -0.02 -0.04 1.79 1.83 2bspA1 LYS 71 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 2bspA1 LYS 71 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.36 2bspA1 LYS 71 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2bspA1 LYS 71 HD3 -0.02 0.05 0.05 -0.04 1.68 1.72 2bspA1 LYS 71 HE2 -0.01 0.03 -0.34 -0.04 2.99 2.63 2bspA1 LYS 71 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2bspA1 PRO 72 HA -0.01 0.25 0.58 -0.51 4.44 4.75 2bspA1 PRO 72 HB2 -0.03 -0.05 0.03 -0.04 2.28 2.20 2bspA1 PRO 72 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2bspA1 PRO 72 HG2 -0.02 -0.00 0.11 -0.04 2.03 2.08 2bspA1 PRO 72 HG3 -0.01 0.07 0.12 -0.04 2.03 2.17 2bspA1 PRO 72 HD2 -0.02 0.05 0.23 -0.04 3.68 3.89 2bspA1 PRO 72 HD3 -0.01 0.26 0.36 -0.04 3.65 4.21 2bspA1 LEU 73 H -0.03 0.77 0.28 -0.55 8.37 8.85 2bspA1 LEU 73 HA -0.18 0.09 0.91 -0.75 4.35 4.41 2bspA1 LEU 73 HB2 -0.18 0.01 -0.10 -0.04 1.64 1.33 2bspA1 LEU 73 HB3 -0.74 -0.00 -0.10 -0.04 1.64 0.76 2bspA1 LEU 73 HG -0.08 0.01 -0.31 -0.04 1.64 1.22 2bspA1 LEU 73 HD13 -0.07 0.01 -0.23 -0.04 0.93 0.60 2bspA1 LEU 73 HD23 -0.16 0.00 -0.11 -0.04 0.89 0.59 2bspA1 GLY 74 H -0.25 0.06 0.10 -0.55 8.43 7.80 2bspA1 GLY 74 HA2 -0.24 0.31 0.87 -0.51 4.01 4.44 2bspA1 GLY 74 HA3 -0.19 -0.00 0.32 -0.51 4.01 3.62 2bspA1 LEU 75 H -0.46 0.20 0.15 -0.55 8.37 7.71 2bspA1 LEU 75 HA -0.51 0.11 0.33 -0.75 4.35 3.53 2bspA1 LEU 75 HB2 -0.19 0.06 0.17 -0.04 1.64 1.64 2bspA1 LEU 75 HB3 -0.08 -0.07 0.15 -0.04 1.64 1.60 2bspA1 LEU 75 HG 0.08 0.03 0.03 -0.04 1.64 1.74 2bspA1 LEU 75 HD13 0.17 -0.02 -0.22 -0.04 0.93 0.82 2bspA1 LEU 75 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 2bspA1 ASN 76 H -0.08 0.07 -0.09 -0.55 8.53 7.87 2bspA1 ASN 76 HA 0.06 0.13 0.46 -0.75 4.76 4.65 2bspA1 ASN 76 HB2 -0.04 -0.04 0.05 -0.04 2.88 2.82 2bspA1 ASN 76 HB3 -0.00 0.08 0.04 -0.04 2.79 2.86 2bspA1 ASN 76 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2bspA1 ASN 76 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2bspA1 ASP 77 H -0.16 0.08 -0.36 -0.55 8.40 7.42 2bspA1 ASP 77 HA -0.07 0.13 0.54 -0.75 4.63 4.48 2bspA1 ASP 77 HB2 -0.45 0.06 0.06 -0.04 2.71 2.34 2bspA1 ASP 77 HB3 -0.22 0.04 0.03 -0.04 2.70 2.51 2bspA1 TYR 78 H 0.00 0.26 -0.15 -0.55 8.29 7.85 2bspA1 TYR 78 HA 0.06 0.14 0.61 -0.75 4.56 4.62 2bspA1 TYR 78 HB2 0.27 0.02 0.01 -0.04 3.06 3.31 2bspA1 TYR 78 HB3 0.30 0.02 -0.05 -0.04 2.98 3.21 2bspA1 TYR 78 HD2 -0.00 -0.01 -0.23 -0.04 7.15 6.86 2bspA1 TYR 78 HE2 0.13 0.05 -0.09 -0.04 6.85 6.90 2bspA1 LYS 79 H 0.25 0.27 -0.09 -0.55 8.42 8.29 2bspA1 LYS 79 HA -0.00 -0.11 0.41 -0.75 4.32 3.86 2bspA1 LYS 79 HB2 0.29 0.16 0.12 -0.04 1.87 2.40 2bspA1 LYS 79 HB3 0.16 0.04 -0.03 -0.04 1.79 1.91 2bspA1 LYS 79 HG2 0.32 0.17 -0.04 -0.04 1.46 1.86 2bspA1 LYS 79 HG3 0.64 -0.11 -0.02 -0.04 1.46 1.92 2bspA1 LYS 79 HD2 0.27 -0.15 -0.06 -0.04 1.69 1.71 2bspA1 LYS 79 HD3 0.19 -0.07 -0.06 -0.04 1.68 1.70 2bspA1 LYS 79 HE2 0.11 0.34 0.06 -0.04 2.99 3.46 2bspA1 LYS 79 HE3 0.09 -0.13 -0.02 -0.04 2.99 2.89 2bspA1 ASP 80 H -0.10 0.02 0.20 -0.55 8.40 7.97 2bspA1 ASP 80 HA 0.01 0.19 0.53 -0.75 4.63 4.61 2bspA1 ASP 80 HB2 -0.07 0.07 0.09 -0.04 2.71 2.77 2bspA1 ASP 80 HB3 0.01 -0.09 0.17 -0.04 2.70 2.74 2bspA1 PRO 81 HA 0.05 0.14 0.33 -0.51 4.44 4.45 2bspA1 PRO 81 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 2bspA1 PRO 81 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 2bspA1 PRO 81 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 2bspA1 PRO 81 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 2bspA1 PRO 81 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2bspA1 PRO 81 HD3 0.03 0.27 0.25 -0.04 3.65 4.16 2bspA1 GLU 82 H 0.06 0.04 -0.27 -0.55 8.60 7.89 2bspA1 GLU 82 HA 0.04 0.16 0.60 -0.75 4.29 4.35 2bspA1 GLU 82 HB2 0.08 -0.03 -0.06 -0.04 2.09 2.04 2bspA1 GLU 82 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 2bspA1 GLU 82 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 2bspA1 GLU 82 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 2bspA1 TYR 83 H 0.18 0.27 -0.27 -0.55 8.29 7.92 2bspA1 TYR 83 HA 0.08 -0.02 0.45 -0.75 4.56 4.31 2bspA1 TYR 83 HB2 -0.00 -0.04 -0.14 -0.04 3.06 2.83 2bspA1 TYR 83 HB3 0.02 0.13 0.06 -0.04 2.98 3.16 2bspA1 TYR 83 HD2 0.18 0.04 -0.11 -0.04 7.15 7.22 2bspA1 TYR 83 HE2 0.15 0.03 -0.07 -0.04 6.85 6.93 2bspA1 ASP 84 H -0.40 0.18 0.12 -0.55 8.40 7.75 2bspA1 ASP 84 HA -0.27 0.20 0.73 -0.75 4.63 4.53 2bspA1 ASP 84 HB2 -0.08 0.24 -0.15 -0.04 2.71 2.68 2bspA1 ASP 84 HB3 -0.12 -0.09 0.11 -0.04 2.70 2.56 2bspA1 LEU 85 H -0.30 0.27 0.10 -0.55 8.37 7.90 2bspA1 LEU 85 HA -0.22 0.10 0.40 -0.75 4.35 3.88 2bspA1 LEU 85 HB2 -0.01 0.10 0.12 -0.04 1.64 1.80 2bspA1 LEU 85 HB3 -0.11 -0.01 0.12 -0.04 1.64 1.60 2bspA1 LEU 85 HG -0.33 -0.03 -0.22 -0.04 1.64 1.02 2bspA1 LEU 85 HD13 -0.22 0.01 0.02 -0.04 0.93 0.69 2bspA1 LEU 85 HD23 -0.18 0.03 -0.02 -0.04 0.89 0.68 2bspA1 ASP 86 H -0.13 0.13 -0.11 -0.55 8.40 7.74 2bspA1 ASP 86 HA -0.14 0.11 0.46 -0.75 4.63 4.30 2bspA1 ASP 86 HB2 -0.08 -0.02 0.08 -0.04 2.71 2.65 2bspA1 ASP 86 HB3 -0.08 0.06 0.02 -0.04 2.70 2.66 2bspA1 LYS 87 H -0.10 0.10 -0.26 -0.55 8.42 7.60 2bspA1 LYS 87 HA -0.08 0.09 0.48 -0.75 4.32 4.05 2bspA1 LYS 87 HB2 -0.08 0.08 0.14 -0.04 1.87 1.97 2bspA1 LYS 87 HB3 -0.07 -0.01 0.06 -0.04 1.79 1.72 2bspA1 LYS 87 HG2 -0.06 0.03 0.00 -0.04 1.46 1.39 2bspA1 LYS 87 HG3 -0.06 -0.09 0.00 -0.04 1.46 1.27 2bspA1 LYS 87 HD2 -0.04 0.06 0.00 -0.04 1.69 1.67 2bspA1 LYS 87 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 2bspA1 LYS 87 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2bspA1 LYS 87 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2bspA1 TYR 88 H 0.00 0.52 -0.06 -0.55 8.29 8.20 2bspA1 TYR 88 HA -0.04 -0.05 0.42 -0.75 4.56 4.14 2bspA1 TYR 88 HB2 0.04 -0.03 0.07 -0.04 3.06 3.09 2bspA1 TYR 88 HB3 0.05 0.12 0.16 -0.04 2.98 3.27 2bspA1 TYR 88 HD2 0.40 0.01 -0.23 -0.04 7.15 7.29 2bspA1 TYR 88 HE2 0.32 -0.01 -0.08 -0.04 6.85 7.04 2bspA1 LEU 89 H 0.03 0.59 -0.09 -0.55 8.37 8.36 2bspA1 LEU 89 HA 0.16 0.03 0.31 -0.75 4.35 4.10 2bspA1 LEU 89 HB2 -0.15 0.08 0.17 -0.04 1.64 1.70 2bspA1 LEU 89 HB3 -0.15 -0.05 0.02 -0.04 1.64 1.43 2bspA1 LEU 89 HG -0.21 0.14 0.07 -0.04 1.64 1.60 2bspA1 LEU 89 HD13 -0.91 -0.03 -0.05 -0.04 0.93 -0.10 2bspA1 LEU 89 HD23 -0.44 -0.01 -0.05 -0.04 0.89 0.35 2bspA1 LYS 90 H -0.08 0.41 -0.16 -0.55 8.42 8.03 2bspA1 LYS 90 HA -0.04 0.01 0.42 -0.75 4.32 3.96 2bspA1 LYS 90 HB2 -0.10 0.05 0.16 -0.04 1.87 1.94 2bspA1 LYS 90 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.65 2bspA1 LYS 90 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 2bspA1 LYS 90 HG3 -0.06 0.21 0.08 -0.04 1.46 1.65 2bspA1 LYS 90 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2bspA1 LYS 90 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 2bspA1 LYS 90 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2bspA1 LYS 90 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2bspA1 ALA 91 H -0.32 0.48 -0.15 -0.55 8.40 7.87 2bspA1 ALA 91 HA -0.30 0.03 0.48 -0.75 4.34 3.80 2bspA1 ALA 91 HB3 -1.02 -0.01 0.11 -0.04 1.41 0.45 2bspA1 TYR 92 H -0.51 0.45 -0.10 -0.55 8.29 7.58 2bspA1 TYR 92 HA -0.66 0.21 0.82 -0.75 4.56 4.18 2bspA1 TYR 92 HB2 -0.34 0.02 0.06 -0.04 3.06 2.75 2bspA1 TYR 92 HB3 -0.38 0.03 0.13 -0.04 2.98 2.73 2bspA1 TYR 92 HD2 -2.21 0.11 -0.03 -0.04 7.15 4.99 2bspA1 TYR 92 HE2 -1.10 0.00 -0.01 -0.04 6.85 5.70 2bspA1 ASP 93 H -0.10 0.26 -0.36 -0.55 8.40 7.65 2bspA1 ASP 93 HA -0.80 0.08 0.43 -0.75 4.63 3.58 2bspA1 ASP 93 HB2 0.00 0.23 0.19 -0.04 2.71 3.09 2bspA1 ASP 93 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.71 2bspA1 PRO 94 HA 0.10 0.20 0.40 -0.51 4.44 4.63 2bspA1 PRO 94 HB2 -0.04 -0.04 0.04 -0.04 2.28 2.20 2bspA1 PRO 94 HB3 0.08 0.07 0.05 -0.04 2.02 2.18 2bspA1 PRO 94 HG2 -0.24 0.07 0.11 -0.04 2.03 1.94 2bspA1 PRO 94 HG3 -0.03 0.12 0.11 -0.04 2.03 2.19 2bspA1 PRO 94 HD2 -0.79 -0.01 0.23 -0.04 3.68 3.07 2bspA1 PRO 94 HD3 -1.77 0.23 0.26 -0.04 3.65 2.34 2bspA1 SER 95 H -0.05 0.06 -0.26 -0.55 8.46 7.67 2bspA1 SER 95 HA 0.01 0.09 0.45 -0.75 4.49 4.28 2bspA1 SER 95 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2bspA1 SER 95 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2bspA1 THR 96 H 0.04 0.23 -0.14 -0.55 8.28 7.86 2bspA1 THR 96 HA 0.03 0.17 0.93 -0.75 4.39 4.77 2bspA1 THR 96 HB 0.06 -0.01 0.04 -0.04 4.32 4.37 2bspA1 THR 96 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 2bspA1 TRP 97 H 0.22 0.71 0.07 -0.55 7.97 8.43 2bspA1 TRP 97 HA 0.01 0.06 0.58 -0.75 4.62 4.51 2bspA1 TRP 97 HB2 0.01 0.14 0.07 -0.04 3.23 3.40 2bspA1 TRP 97 HB3 0.03 0.12 -0.29 -0.04 3.23 3.05 2bspA1 TRP 97 HD1 0.12 0.20 -0.19 -0.04 7.22 7.31 2bspA1 TRP 97 HE1 0.04 0.22 -0.47 -0.04 10.20 9.95 2bspA1 TRP 97 HE3 0.00 0.10 0.08 -0.04 7.59 7.72 2bspA1 TRP 97 HZ2 0.08 0.08 -0.00 -0.04 7.44 7.56 2bspA1 TRP 97 HZ3 0.04 -0.08 0.03 -0.04 7.13 7.08 2bspA1 TRP 97 HH2 0.13 -0.06 0.00 -0.04 7.19 7.22 2bspA1 GLY 98 H 0.13 0.24 -0.07 -0.55 8.43 8.18 2bspA1 GLY 98 HA2 0.03 0.11 0.30 -0.51 4.01 3.94 2bspA1 GLY 98 HA3 -0.07 0.05 0.54 -0.51 4.01 4.02 2bspA1 LYS 99 H -0.01 0.11 0.06 -0.55 8.42 8.03 2bspA1 LYS 99 HA 0.10 0.22 0.63 -0.75 4.32 4.52 2bspA1 LYS 99 HB2 0.02 -0.03 0.05 -0.04 1.87 1.86 2bspA1 LYS 99 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 2bspA1 LYS 99 HG2 -0.02 -0.08 -0.23 -0.04 1.46 1.08 2bspA1 LYS 99 HG3 0.04 0.06 -0.08 -0.04 1.46 1.43 2bspA1 LYS 99 HD2 -0.01 -0.09 0.00 -0.04 1.69 1.55 2bspA1 LYS 99 HD3 -0.02 0.08 -0.02 -0.04 1.68 1.67 2bspA1 LYS 99 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2bspA1 LYS 99 HE3 0.03 0.11 -0.03 -0.04 2.99 3.06 2bspA1 LYS 100 H 0.05 0.32 -0.48 -0.55 8.42 7.76 2bspA1 LYS 100 HA 0.00 0.10 0.84 -0.75 4.32 4.51 2bspA1 LYS 100 HB2 -0.07 -0.06 0.06 -0.04 1.87 1.77 2bspA1 LYS 100 HB3 -0.16 -0.04 -0.07 -0.04 1.79 1.48 2bspA1 LYS 100 HG2 -0.65 0.10 -0.12 -0.04 1.46 0.74 2bspA1 LYS 100 HG3 0.07 0.17 -0.32 -0.04 1.46 1.34 2bspA1 LYS 100 HD2 -0.44 -0.03 -0.05 -0.04 1.69 1.13 2bspA1 LYS 100 HD3 -0.19 -0.07 -0.03 -0.04 1.68 1.35 2bspA1 LYS 100 HE2 -0.39 -0.07 -0.01 -0.04 2.99 2.48 2bspA1 LYS 100 HE3 -0.33 -0.06 -0.02 -0.04 2.99 2.54 2bspA1 GLU 101 H 0.05 0.06 0.10 -0.55 8.60 8.25 2bspA1 GLU 101 HA 0.01 0.09 0.47 -0.75 4.29 4.11 2bspA1 GLU 101 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 2bspA1 GLU 101 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2bspA1 GLU 101 HG2 -0.03 0.20 -0.04 -0.04 2.34 2.43 2bspA1 GLU 101 HG3 -0.06 -0.04 0.07 -0.04 2.34 2.26 2bspA1 PRO 102 HA -0.43 0.06 0.43 -0.51 4.44 3.99 2bspA1 PRO 102 HB2 -0.57 -0.07 0.07 -0.04 2.28 1.68 2bspA1 PRO 102 HB3 -2.26 -0.03 0.10 -0.04 2.02 -0.21 2bspA1 PRO 102 HG2 -0.20 0.14 0.19 -0.04 2.03 2.12 2bspA1 PRO 102 HG3 -0.27 0.08 0.12 -0.04 2.03 1.92 2bspA1 PRO 102 HD2 -0.13 0.05 0.27 -0.04 3.68 3.83 2bspA1 PRO 102 HD3 -0.09 0.13 0.29 -0.04 3.65 3.93 2bspA1 SER 103 H 0.05 0.30 0.25 -0.55 8.46 8.51 2bspA1 SER 103 HA 0.06 0.09 0.59 -0.75 4.49 4.47 2bspA1 SER 103 HB2 0.15 -0.12 0.11 -0.04 3.95 4.05 2bspA1 SER 103 HB3 0.16 0.15 -0.13 -0.04 3.93 4.07 2bspA1 GLY 104 H 0.12 0.15 0.13 -0.55 8.43 8.29 2bspA1 GLY 104 HA2 0.12 0.08 0.34 -0.51 4.01 4.04 2bspA1 GLY 104 HA3 0.17 0.22 0.80 -0.51 4.01 4.68 2bspA1 THR 105 H 0.08 0.21 0.15 -0.55 8.28 8.18 2bspA1 THR 105 HA 0.07 0.05 0.26 -0.75 4.39 4.02 2bspA1 THR 105 HB 0.03 0.00 0.13 -0.04 4.32 4.45 2bspA1 THR 105 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 2bspA1 GLN 106 H 0.06 0.17 -0.09 -0.55 8.47 8.06 2bspA1 GLN 106 HA 0.21 0.08 0.40 -0.75 4.36 4.29 2bspA1 GLN 106 HB2 -0.06 0.07 0.04 -0.04 2.15 2.16 2bspA1 GLN 106 HB3 0.33 0.01 -0.03 -0.04 2.02 2.30 2bspA1 GLN 106 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.28 2bspA1 GLN 106 HG3 -0.06 0.06 -0.37 -0.04 2.39 1.97 2bspA1 GLN 106 HE21 0.02 0.52 0.14 -0.04 6.97 7.61 2bspA1 GLN 106 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2bspA1 GLU 107 H 0.26 0.20 -0.34 -0.55 8.60 8.17 2bspA1 GLU 107 HA 0.38 0.08 0.41 -0.75 4.29 4.41 2bspA1 GLU 107 HB2 -0.30 0.01 -0.13 -0.04 2.09 1.63 2bspA1 GLU 107 HB3 0.01 -0.00 -0.21 -0.04 1.99 1.74 2bspA1 GLU 107 HG2 -0.08 0.32 -0.20 -0.04 2.34 2.34 2bspA1 GLU 107 HG3 0.03 -0.04 -0.28 -0.04 2.34 2.01 2bspA1 GLU 108 H 0.12 0.47 -0.20 -0.55 8.60 8.44 2bspA1 GLU 108 HA 0.05 0.07 0.45 -0.75 4.29 4.11 2bspA1 GLU 108 HB2 0.07 0.09 0.04 -0.04 2.09 2.25 2bspA1 GLU 108 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.97 2bspA1 GLU 108 HG2 0.05 0.00 -0.01 -0.04 2.34 2.34 2bspA1 GLU 108 HG3 0.07 0.16 -0.02 -0.04 2.34 2.51 2bspA1 ALA 109 H 0.13 0.50 -0.17 -0.55 8.40 8.31 2bspA1 ALA 109 HA 0.04 0.03 0.45 -0.75 4.34 4.10 2bspA1 ALA 109 HB3 0.19 0.01 -0.04 -0.04 1.41 1.52 2bspA1 ARG 110 H 0.19 0.51 -0.17 -0.55 8.46 8.44 2bspA1 ARG 110 HA -0.62 -0.01 0.44 -0.75 4.34 3.40 2bspA1 ARG 110 HB2 0.23 0.00 0.10 -0.04 1.90 2.19 2bspA1 ARG 110 HB3 0.15 0.09 0.15 -0.04 1.80 2.15 2bspA1 ARG 110 HG2 -0.13 -0.04 -0.10 -0.04 1.67 1.36 2bspA1 ARG 110 HG3 -0.24 -0.05 -0.03 -0.04 1.67 1.31 2bspA1 ARG 110 HD2 0.03 0.29 -0.35 -0.04 3.22 3.16 2bspA1 ARG 110 HD3 -0.17 -0.08 -0.03 -0.04 3.22 2.89 2bspA1 ALA 111 H 0.01 0.55 -0.16 -0.55 8.40 8.25 2bspA1 ALA 111 HA -0.05 0.03 0.36 -0.75 4.34 3.93 2bspA1 ALA 111 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2bspA1 ARG 112 H -0.06 0.43 -0.23 -0.55 8.46 8.06 2bspA1 ARG 112 HA -0.04 0.03 0.50 -0.75 4.34 4.08 2bspA1 ARG 112 HB2 -0.05 0.06 0.18 -0.04 1.90 2.05 2bspA1 ARG 112 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.75 2bspA1 ARG 112 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2bspA1 ARG 112 HG3 -0.00 0.22 0.08 -0.04 1.67 1.93 2bspA1 ARG 112 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 2bspA1 ARG 112 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2bspA1 SER 113 H -0.30 0.44 -0.16 -0.55 8.46 7.89 2bspA1 SER 113 HA -0.32 0.21 0.47 -0.75 4.49 4.10 2bspA1 SER 113 HB2 -1.24 0.21 0.22 -0.04 3.95 3.10 2bspA1 SER 113 HB3 -2.38 -0.04 -0.04 -0.04 3.93 1.43 2bspA1 GLN 114 H -0.29 0.55 -0.12 -0.55 8.47 8.06 2bspA1 GLN 114 HA 0.15 -0.05 0.42 -0.75 4.36 4.12 2bspA1 GLN 114 HB2 -0.00 0.10 0.10 -0.04 2.15 2.30 2bspA1 GLN 114 HB3 -0.03 0.13 0.14 -0.04 2.02 2.21 2bspA1 GLN 114 HG2 0.10 -0.11 0.04 -0.04 2.40 2.40 2bspA1 GLN 114 HG3 -0.02 0.02 -0.02 -0.04 2.39 2.33 2bspA1 GLN 114 HE21 0.05 0.03 -0.12 -0.04 6.97 6.89 2bspA1 GLN 114 HE22 0.10 -0.06 -0.09 -0.04 7.69 7.60 2bspA1 LYS 115 H -0.05 0.47 -0.17 -0.55 8.42 8.12 2bspA1 LYS 115 HA 0.03 -0.02 0.38 -0.75 4.32 3.95 2bspA1 LYS 115 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 2bspA1 LYS 115 HB3 0.01 -0.04 0.03 -0.04 1.79 1.76 2bspA1 LYS 115 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 2bspA1 LYS 115 HG3 -0.01 0.17 0.08 -0.04 1.46 1.66 2bspA1 LYS 115 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 2bspA1 LYS 115 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2bspA1 LYS 115 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 2bspA1 LYS 115 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2bspA1 ASN 116 H -0.03 0.42 -0.27 -0.55 8.53 8.11 2bspA1 ASN 116 HA 0.06 -0.00 0.47 -0.75 4.76 4.53 2bspA1 ASN 116 HB2 0.09 0.23 0.21 -0.04 2.88 3.36 2bspA1 ASN 116 HB3 0.20 -0.06 0.08 -0.04 2.79 2.97 2bspA1 ASN 116 HD21 0.00 -0.18 -0.07 -0.04 7.03 6.74 2bspA1 ASN 116 HD22 0.03 0.52 0.05 -0.04 7.74 8.29 2bspA1 GLN 117 H -0.06 0.38 -0.15 -0.55 8.47 8.09 2bspA1 GLN 117 HA -0.86 0.06 0.51 -0.75 4.36 3.32 2bspA1 GLN 117 HB2 -0.53 -0.03 0.08 -0.04 2.15 1.63 2bspA1 GLN 117 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 2bspA1 GLN 117 HG2 -0.27 0.01 -0.18 -0.04 2.40 1.92 2bspA1 GLN 117 HG3 -0.55 -0.01 0.07 -0.04 2.39 1.86 2bspA1 GLN 117 HE21 0.14 0.10 0.11 -0.04 6.97 7.28 2bspA1 GLN 117 HE22 0.07 -0.01 0.05 -0.04 7.69 7.76 2bspA1 LYS 118 H 0.05 0.57 -0.03 -0.55 8.42 8.46 2bspA1 LYS 118 HA 0.00 -0.04 0.32 -0.75 4.32 3.85 2bspA1 LYS 118 HB2 0.20 -0.01 0.05 -0.04 1.87 2.08 2bspA1 LYS 118 HB3 0.07 0.12 0.15 -0.04 1.79 2.09 2bspA1 LYS 118 HG2 0.08 0.05 -0.19 -0.04 1.46 1.36 2bspA1 LYS 118 HG3 0.21 -0.05 -0.01 -0.04 1.46 1.57 2bspA1 LYS 118 HD2 0.08 -0.03 -0.06 -0.04 1.69 1.64 2bspA1 LYS 118 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 2bspA1 LYS 118 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 2bspA1 LYS 118 HE3 0.10 -0.00 -0.07 -0.04 2.99 2.98 2bspA1 ALA 119 H 0.02 0.42 -0.28 -0.55 8.40 8.02 2bspA1 ALA 119 HA 0.03 0.01 0.36 -0.75 4.34 3.99 2bspA1 ALA 119 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2bspA1 ARG 120 H 0.02 0.34 -0.27 -0.55 8.46 7.99 2bspA1 ARG 120 HA 0.05 0.11 0.86 -0.75 4.34 4.60 2bspA1 ARG 120 HB2 0.13 0.00 0.13 -0.04 1.90 2.12 2bspA1 ARG 120 HB3 0.11 0.08 0.16 -0.04 1.80 2.12 2bspA1 ARG 120 HG2 0.21 0.14 0.07 -0.04 1.67 2.04 2bspA1 ARG 120 HG3 0.33 -0.09 0.01 -0.04 1.67 1.87 2bspA1 ARG 120 HD2 0.08 0.02 -0.20 -0.04 3.22 3.08 2bspA1 ARG 120 HD3 0.11 -0.08 -0.03 -0.04 3.22 3.18 2bspA1 VAL 121 H -0.08 0.36 0.07 -0.55 8.24 8.04 2bspA1 VAL 121 HA -0.01 0.07 0.58 -0.75 4.13 4.02 2bspA1 VAL 121 HB -0.39 0.03 0.05 -0.04 2.12 1.77 2bspA1 VAL 121 HG13 -0.37 -0.02 -0.07 -0.04 0.97 0.47 2bspA1 VAL 121 HG23 -0.08 -0.04 -0.10 -0.04 0.95 0.69 2bspA1 MET 122 H -0.03 0.51 0.02 -0.55 8.47 8.42 2bspA1 MET 122 HA 0.06 0.27 0.95 -0.75 4.52 5.05 2bspA1 MET 122 HB2 0.04 0.13 0.16 -0.04 2.15 2.44 2bspA1 MET 122 HB3 0.06 -0.05 -0.06 -0.04 2.03 1.94 2bspA1 MET 122 HG2 0.11 0.11 0.00 -0.04 2.63 2.82 2bspA1 MET 122 HG3 0.12 -0.08 -0.07 -0.04 2.56 2.49 2bspA1 MET 122 HE3 0.27 -0.01 -0.08 -0.04 2.10 2.25 2bspA1 VAL 123 H 0.11 0.52 0.33 -0.55 8.24 8.65 2bspA1 VAL 123 HA 0.01 0.17 0.91 -0.75 4.13 4.47 2bspA1 VAL 123 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 2bspA1 VAL 123 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.66 2bspA1 VAL 123 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 2bspA1 ASP 124 H -0.03 0.19 0.15 -0.55 8.40 8.16 2bspA1 ASP 124 HA -0.00 0.20 0.94 -0.75 4.63 5.02 2bspA1 ASP 124 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 2bspA1 ASP 124 HB3 -0.01 0.02 -0.12 -0.04 2.70 2.55 2bspA1 ILE 125 H -0.03 0.51 0.32 -0.55 8.25 8.50 2bspA1 ILE 125 HA -0.10 0.24 0.75 -0.75 4.18 4.31 2bspA1 ILE 125 HB -0.01 -0.13 0.09 -0.04 1.89 1.80 2bspA1 ILE 125 HG12 -0.08 0.01 -0.09 -0.04 1.49 1.29 2bspA1 ILE 125 HG13 -0.07 -0.06 -0.13 -0.04 1.21 0.91 2bspA1 ILE 125 HG23 -0.03 0.07 -0.18 -0.04 0.93 0.74 2bspA1 ILE 125 HD13 -0.52 0.02 -0.27 -0.04 0.88 0.07 2bspA1 PRO 126 HA -0.00 -0.10 0.36 -0.51 4.44 4.18 2bspA1 PRO 126 HB2 -0.00 0.30 -0.03 -0.04 2.28 2.51 2bspA1 PRO 126 HB3 -0.01 -0.05 -0.07 -0.04 2.02 1.84 2bspA1 PRO 126 HG2 -0.02 0.07 0.02 -0.04 2.03 2.05 2bspA1 PRO 126 HG3 -0.03 0.40 0.08 -0.04 2.03 2.43 2bspA1 PRO 126 HD2 -0.06 -0.01 0.18 -0.04 3.68 3.74 2bspA1 PRO 126 HD3 -0.05 0.25 0.13 -0.04 3.65 3.93 2bspA1 ALA 127 H 0.01 0.02 0.12 -0.55 8.40 8.01 2bspA1 ALA 127 HA 0.03 0.10 0.43 -0.75 4.34 4.16 2bspA1 ALA 127 HB3 0.03 -0.06 0.18 -0.04 1.41 1.52 2bspA1 ASN 128 H 0.04 0.35 0.40 -0.55 8.53 8.78 2bspA1 ASN 128 HA 0.04 0.05 0.43 -0.75 4.76 4.52 2bspA1 ASN 128 HB2 0.02 0.32 -0.10 -0.04 2.88 3.08 2bspA1 ASN 128 HB3 0.02 -0.10 0.17 -0.04 2.79 2.83 2bspA1 ASN 128 HD21 0.02 -0.17 -0.00 -0.04 7.03 6.83 2bspA1 ASN 128 HD22 0.02 0.63 0.02 -0.04 7.74 8.37 2bspA1 THR 129 H 0.04 0.31 0.21 -0.55 8.28 8.29 2bspA1 THR 129 HA 0.01 0.28 1.10 -0.75 4.39 5.04 2bspA1 THR 129 HB 0.01 -0.11 -0.02 -0.04 4.32 4.16 2bspA1 THR 129 HG23 -0.02 -0.04 -0.25 -0.04 1.22 0.88 2bspA1 THR 130 H -0.02 0.69 0.46 -0.55 8.28 8.86 2bspA1 THR 130 HA 0.01 0.17 1.18 -0.75 4.39 5.00 2bspA1 THR 130 HB -0.09 0.05 0.29 -0.04 4.32 4.53 2bspA1 THR 130 HG23 -0.08 0.02 -0.12 -0.04 1.22 0.99 2bspA1 ILE 131 H 0.00 0.78 0.37 -0.55 8.25 8.85 2bspA1 ILE 131 HA -0.06 0.28 1.09 -0.75 4.18 4.73 2bspA1 ILE 131 HB 0.11 -0.07 0.21 -0.04 1.89 2.10 2bspA1 ILE 131 HG12 -0.02 0.05 -0.07 -0.04 1.49 1.41 2bspA1 ILE 131 HG13 -0.00 -0.02 -0.32 -0.04 1.21 0.83 2bspA1 ILE 131 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.85 2bspA1 ILE 131 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2bspA1 VAL 132 H -0.18 0.62 0.30 -0.55 8.24 8.43 2bspA1 VAL 132 HA -0.07 0.30 1.12 -0.75 4.13 4.73 2bspA1 VAL 132 HB -0.07 0.05 -0.06 -0.04 2.12 2.00 2bspA1 VAL 132 HG13 -0.11 -0.00 -0.28 -0.04 0.97 0.53 2bspA1 VAL 132 HG23 -0.45 -0.04 -0.16 -0.04 0.95 0.25 2bspA1 GLY 133 H -0.04 0.51 0.27 -0.55 8.43 8.61 2bspA1 GLY 133 HA2 -0.00 -0.00 0.72 -0.51 4.01 4.22 2bspA1 GLY 133 HA3 -0.04 0.32 0.41 -0.51 4.01 4.19 2bspA1 SER 134 H 0.05 0.69 0.41 -0.55 8.46 9.06 2bspA1 SER 134 HA 0.09 0.02 0.74 -0.75 4.49 4.59 2bspA1 SER 134 HB2 0.04 0.13 0.13 -0.04 3.95 4.22 2bspA1 SER 134 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 2bspA1 GLY 135 H 0.00 0.02 0.23 -0.55 8.43 8.13 2bspA1 GLY 135 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 2bspA1 GLY 135 HA3 -0.02 -0.01 0.45 -0.51 4.01 3.93 2bspA1 THR 136 H -0.02 0.08 0.21 -0.55 8.28 7.99 2bspA1 THR 136 HA -0.03 0.26 0.94 -0.75 4.39 4.82 2bspA1 THR 136 HB -0.02 0.08 0.22 -0.04 4.32 4.56 2bspA1 THR 136 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 2bspA1 ASN 137 H -0.03 0.12 -0.01 -0.55 8.53 8.07 2bspA1 ASN 137 HA -0.04 0.28 0.86 -0.75 4.76 5.10 2bspA1 ASN 137 HB2 -0.03 -0.01 0.14 -0.04 2.88 2.95 2bspA1 ASN 137 HB3 -0.02 0.04 -0.12 -0.04 2.79 2.65 2bspA1 ASN 137 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 2bspA1 ASN 137 HD22 -0.02 0.03 0.00 -0.04 7.74 7.71 2bspA1 ALA 138 H -0.05 0.19 -0.07 -0.55 8.40 7.92 2bspA1 ALA 138 HA -0.06 0.12 0.55 -0.75 4.34 4.20 2bspA1 ALA 138 HB3 -0.06 0.07 0.22 -0.04 1.41 1.59 2bspA1 LYS 139 H -0.10 0.70 0.35 -0.55 8.42 8.82 2bspA1 LYS 139 HA -0.24 0.20 1.05 -0.75 4.32 4.58 2bspA1 LYS 139 HB2 -0.09 -0.10 0.01 -0.04 1.87 1.66 2bspA1 LYS 139 HB3 -0.12 -0.02 -0.08 -0.04 1.79 1.52 2bspA1 LYS 139 HG2 -0.11 -0.01 -0.08 -0.04 1.46 1.22 2bspA1 LYS 139 HG3 -0.09 0.10 -0.57 -0.04 1.46 0.86 2bspA1 LYS 139 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.46 2bspA1 LYS 139 HD3 -0.06 -0.06 -0.10 -0.04 1.68 1.41 2bspA1 LYS 139 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.80 2bspA1 LYS 139 HE3 -0.05 -0.00 -0.09 -0.04 2.99 2.81 2bspA1 VAL 140 H -0.36 0.68 0.30 -0.55 8.24 8.31 2bspA1 VAL 140 HA -0.13 0.21 1.03 -0.75 4.13 4.48 2bspA1 VAL 140 HB -0.74 -0.03 0.12 -0.04 2.12 1.43 2bspA1 VAL 140 HG13 -0.14 -0.00 -0.11 -0.04 0.97 0.68 2bspA1 VAL 140 HG23 -0.23 0.00 -0.17 -0.04 0.95 0.51 2bspA1 VAL 141 H -0.05 0.74 0.31 -0.55 8.24 8.69 2bspA1 VAL 141 HA -0.03 0.25 1.13 -0.75 4.13 4.73 2bspA1 VAL 141 HB -0.02 -0.05 0.12 -0.04 2.12 2.12 2bspA1 VAL 141 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2bspA1 VAL 141 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2bspA1 GLY 142 H 0.03 0.74 0.21 -0.55 8.43 8.86 2bspA1 GLY 142 HA2 0.05 0.23 0.60 -0.51 4.01 4.38 2bspA1 GLY 142 HA3 0.03 -0.06 0.58 -0.51 4.01 4.05 2bspA1 GLY 143 H 0.03 -0.00 -0.52 -0.55 8.43 7.39 2bspA1 GLY 143 HA2 0.03 0.21 0.55 -0.51 4.01 4.29 2bspA1 GLY 143 HA3 0.10 -0.02 0.23 -0.51 4.01 3.80 2bspA1 ASN 144 H 0.10 0.67 0.22 -0.55 8.53 8.97 2bspA1 ASN 144 HA 0.08 0.38 0.89 -0.75 4.76 5.36 2bspA1 ASN 144 HB2 0.10 -0.03 -0.10 -0.04 2.88 2.81 2bspA1 ASN 144 HB3 0.09 -0.09 0.08 -0.04 2.79 2.83 2bspA1 ASN 144 HD21 0.09 -0.19 -0.30 -0.04 7.03 6.59 2bspA1 ASN 144 HD22 0.12 0.26 -0.50 -0.04 7.74 7.57 2bspA1 PHE 145 H 0.15 0.65 0.22 -0.55 8.34 8.80 2bspA1 PHE 145 HA 0.05 0.20 0.80 -0.75 4.62 4.92 2bspA1 PHE 145 HB2 0.02 -0.01 0.18 -0.04 3.15 3.30 2bspA1 PHE 145 HB3 0.05 0.00 -0.04 -0.04 3.06 3.03 2bspA1 PHE 145 HD2 0.14 -0.02 -0.19 -0.04 7.28 7.18 2bspA1 PHE 145 HE2 0.13 -0.02 -0.12 -0.04 7.38 7.34 2bspA1 PHE 145 HZ 0.05 -0.03 -0.12 -0.04 7.32 7.17 2bspA1 GLN 146 H 0.10 0.76 0.41 -0.55 8.47 9.19 2bspA1 GLN 146 HA 0.08 0.24 1.08 -0.75 4.36 5.00 2bspA1 GLN 146 HB2 0.07 -0.01 -0.07 -0.04 2.15 2.10 2bspA1 GLN 146 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 2bspA1 GLN 146 HG2 0.03 -0.08 -0.32 -0.04 2.40 1.99 2bspA1 GLN 146 HG3 0.04 0.02 -0.05 -0.04 2.39 2.36 2bspA1 GLN 146 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.85 2bspA1 GLN 146 HE22 0.03 0.00 -0.13 -0.04 7.69 7.55 2bspA1 ILE 147 H 0.05 0.65 0.32 -0.55 8.25 8.72 2bspA1 ILE 147 HA 0.03 0.23 1.09 -0.75 4.18 4.77 2bspA1 ILE 147 HB 0.05 -0.10 0.12 -0.04 1.89 1.92 2bspA1 ILE 147 HG12 0.06 0.12 -0.16 -0.04 1.49 1.47 2bspA1 ILE 147 HG13 0.09 -0.07 -0.45 -0.04 1.21 0.74 2bspA1 ILE 147 HG23 0.05 0.04 -0.18 -0.04 0.93 0.80 2bspA1 ILE 147 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.74 2bspA1 LYS 148 H 0.02 0.25 0.10 -0.55 8.42 8.23 2bspA1 LYS 148 HA 0.01 0.26 0.72 -0.75 4.32 4.55 2bspA1 LYS 148 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 2bspA1 LYS 148 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2bspA1 LYS 148 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 2bspA1 LYS 148 HG3 0.02 -0.05 -0.16 -0.04 1.46 1.23 2bspA1 LYS 148 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 2bspA1 LYS 148 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2bspA1 LYS 148 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.87 2bspA1 LYS 148 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 2bspA1 SER 149 H 0.03 0.03 -0.01 -0.55 8.46 7.95 2bspA1 SER 149 HA 0.03 0.18 0.67 -0.75 4.49 4.62 2bspA1 SER 149 HB2 0.03 -0.05 0.15 -0.04 3.95 4.03 2bspA1 SER 149 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2bspA1 ASP 150 H 0.05 0.13 0.22 -0.55 8.40 8.25 2bspA1 ASP 150 HA 0.11 0.34 1.05 -0.75 4.63 5.38 2bspA1 ASP 150 HB2 0.10 -0.02 0.07 -0.04 2.71 2.82 2bspA1 ASP 150 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 2bspA1 ASN 151 H 0.18 0.51 0.43 -0.55 8.53 9.11 2bspA1 ASN 151 HA 0.14 0.22 0.68 -0.75 4.76 5.05 2bspA1 ASN 151 HB2 0.05 -0.01 -0.06 -0.04 2.88 2.82 2bspA1 ASN 151 HB3 0.05 0.02 0.31 -0.04 2.79 3.13 2bspA1 ASN 151 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 2bspA1 ASN 151 HD22 0.02 0.07 0.12 -0.04 7.74 7.91 2bspA1 VAL 152 H 0.14 0.54 0.40 -0.55 8.24 8.77 2bspA1 VAL 152 HA 0.08 0.31 1.11 -0.75 4.13 4.88 2bspA1 VAL 152 HB 0.10 -0.10 -0.01 -0.04 2.12 2.06 2bspA1 VAL 152 HG13 0.08 0.00 -0.23 -0.04 0.97 0.77 2bspA1 VAL 152 HG23 0.06 0.02 -0.39 -0.04 0.95 0.60 2bspA1 ILE 153 H 0.09 0.67 0.44 -0.55 8.25 8.90 2bspA1 ILE 153 HA 0.18 0.17 1.08 -0.75 4.18 4.86 2bspA1 ILE 153 HB 0.09 -0.04 0.18 -0.04 1.89 2.08 2bspA1 ILE 153 HG12 0.52 -0.01 -0.09 -0.04 1.49 1.86 2bspA1 ILE 153 HG13 0.23 -0.15 -0.43 -0.04 1.21 0.81 2bspA1 ILE 153 HG23 0.00 0.02 -0.19 -0.04 0.93 0.73 2bspA1 ILE 153 HD13 0.29 0.04 -0.28 -0.04 0.88 0.89 2bspA1 ILE 154 H 0.01 0.68 0.37 -0.55 8.25 8.76 2bspA1 ILE 154 HA 0.05 0.36 1.07 -0.75 4.18 4.91 2bspA1 ILE 154 HB 0.11 -0.09 0.18 -0.04 1.89 2.06 2bspA1 ILE 154 HG12 0.23 0.06 -0.04 -0.04 1.49 1.70 2bspA1 ILE 154 HG13 0.13 -0.05 -0.47 -0.04 1.21 0.79 2bspA1 ILE 154 HG23 0.29 -0.01 -0.10 -0.04 0.93 1.07 2bspA1 ILE 154 HD13 0.22 -0.01 -0.13 -0.04 0.88 0.91 2bspA1 ARG 155 H -0.04 0.64 0.38 -0.55 8.46 8.88 2bspA1 ARG 155 HA -0.11 0.27 0.92 -0.75 4.34 4.66 2bspA1 ARG 155 HB2 -0.15 -0.02 -0.00 -0.04 1.90 1.68 2bspA1 ARG 155 HB3 -0.18 0.01 0.02 -0.04 1.80 1.61 2bspA1 ARG 155 HG2 -0.63 -0.04 -0.02 -0.04 1.67 0.93 2bspA1 ARG 155 HG3 -0.38 -0.09 -0.52 -0.04 1.67 0.64 2bspA1 ARG 155 HD2 -0.74 0.01 -0.17 -0.04 3.22 2.27 2bspA1 ARG 155 HD3 -0.24 0.06 -0.13 -0.04 3.22 2.87 2bspA1 ASN 156 H -0.04 0.47 0.17 -0.55 8.53 8.58 2bspA1 ASN 156 HA -0.04 0.29 0.57 -0.75 4.76 4.83 2bspA1 ASN 156 HB2 -0.07 -0.04 -0.09 -0.04 2.88 2.64 2bspA1 ASN 156 HB3 -0.05 -0.01 0.21 -0.04 2.79 2.90 2bspA1 ASN 156 HD21 -0.03 0.34 0.11 -0.04 7.03 7.41 2bspA1 ASN 156 HD22 -0.02 0.29 0.10 -0.04 7.74 8.07 2bspA1 ILE 157 H -0.10 0.14 -0.03 -0.55 8.25 7.71 2bspA1 ILE 157 HA -0.19 0.28 0.93 -0.75 4.18 4.44 2bspA1 ILE 157 HB -0.25 -0.06 -0.11 -0.04 1.89 1.42 2bspA1 ILE 157 HG12 -0.17 -0.01 -0.22 -0.04 1.49 1.04 2bspA1 ILE 157 HG13 -0.10 0.03 -0.52 -0.04 1.21 0.58 2bspA1 ILE 157 HG23 -0.90 -0.01 -0.39 -0.04 0.93 -0.41 2bspA1 ILE 157 HD13 -0.01 -0.02 -0.29 -0.04 0.88 0.53 2bspA1 GLU 158 H -0.25 0.72 0.27 -0.55 8.60 8.79 2bspA1 GLU 158 HA -0.26 0.05 1.05 -0.75 4.29 4.37 2bspA1 GLU 158 HB2 -0.12 0.01 0.05 -0.04 2.09 1.98 2bspA1 GLU 158 HB3 -0.15 0.06 0.15 -0.04 1.99 2.00 2bspA1 GLU 158 HG2 -0.14 -0.05 -0.36 -0.04 2.34 1.75 2bspA1 GLU 158 HG3 -0.15 -0.00 -0.10 -0.04 2.34 2.05 2bspA1 PHE 159 H -0.25 0.84 0.40 -0.55 8.34 8.78 2bspA1 PHE 159 HA -0.21 0.18 0.95 -0.75 4.62 4.78 2bspA1 PHE 159 HB2 -0.33 -0.02 0.27 -0.04 3.15 3.03 2bspA1 PHE 159 HB3 -0.11 0.03 0.07 -0.04 3.06 3.01 2bspA1 PHE 159 HD2 -0.57 0.08 -0.02 -0.04 7.28 6.73 2bspA1 PHE 159 HE2 -0.88 -0.01 -0.12 -0.04 7.38 6.34 2bspA1 PHE 159 HZ -0.14 0.01 -0.12 -0.04 7.32 7.03 2bspA1 GLN 160 H -0.04 0.75 0.42 -0.55 8.47 9.05 2bspA1 GLN 160 HA -0.04 0.25 1.15 -0.75 4.36 4.96 2bspA1 GLN 160 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.10 2bspA1 GLN 160 HB3 -0.03 -0.11 -0.08 -0.04 2.02 1.76 2bspA1 GLN 160 HG2 -0.08 0.00 -0.22 -0.04 2.40 2.06 2bspA1 GLN 160 HG3 -0.10 0.09 -0.32 -0.04 2.39 2.03 2bspA1 GLN 160 HE21 -0.03 0.02 -0.08 -0.04 6.97 6.83 2bspA1 GLN 160 HE22 -0.05 0.03 -0.12 -0.04 7.69 7.51 2bspA1 ASP 161 H -0.00 0.44 0.20 -0.55 8.40 8.50 2bspA1 ASP 161 HA 0.14 0.06 0.29 -0.75 4.63 4.37 2bspA1 ASP 161 HB2 0.06 -0.08 -0.39 -0.04 2.71 2.25 2bspA1 ASP 161 HB3 0.05 -0.01 -0.14 -0.04 2.70 2.56 2bspA1 ALA 162 H 0.17 0.12 -0.14 -0.55 8.40 8.01 2bspA1 ALA 162 HA 0.12 0.15 0.48 -0.75 4.34 4.33 2bspA1 ALA 162 HB3 0.15 0.03 -0.26 -0.04 1.41 1.29 2bspA1 TYR 163 H 0.19 0.28 0.16 -0.55 8.29 8.36 2bspA1 TYR 163 HA -0.05 0.23 0.69 -0.75 4.56 4.68 2bspA1 TYR 163 HB2 -0.05 -0.00 -0.13 -0.04 3.06 2.84 2bspA1 TYR 163 HB3 -0.19 -0.02 0.11 -0.04 2.98 2.84 2bspA1 TYR 163 HD2 -0.60 -0.03 -0.23 -0.04 7.15 6.24 2bspA1 TYR 163 HE2 -0.75 -0.01 -0.09 -0.04 6.85 5.96 2bspA1 ASP 164 H -0.35 0.75 0.33 -0.55 8.40 8.58 2bspA1 ASP 164 HA 0.20 0.10 0.82 -0.75 4.63 5.00 2bspA1 ASP 164 HB2 -0.11 -0.07 0.01 -0.04 2.71 2.50 2bspA1 ASP 164 HB3 -0.20 0.10 0.15 -0.04 2.70 2.71 2bspA1 TYR 165 H 0.07 0.20 0.08 -0.55 8.29 8.09 2bspA1 TYR 165 HA -0.10 0.11 0.39 -0.75 4.56 4.20 2bspA1 TYR 165 HB2 -0.51 0.03 0.00 -0.04 3.06 2.54 2bspA1 TYR 165 HB3 -0.93 -0.03 -0.02 -0.04 2.98 1.96 2bspA1 TYR 165 HD2 0.07 0.04 0.01 -0.04 7.15 7.23 2bspA1 TYR 165 HE2 0.09 0.06 0.01 -0.04 6.85 6.97 2bspA1 PHE 166 H -0.02 -0.00 -0.43 -0.55 8.34 7.34 2bspA1 PHE 166 HA 0.01 0.21 0.78 -0.75 4.62 4.86 2bspA1 PHE 166 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.07 2bspA1 PHE 166 HB3 -0.24 0.00 0.06 -0.04 3.06 2.84 2bspA1 PHE 166 HD2 -0.23 -0.01 -0.13 -0.04 7.28 6.87 2bspA1 PHE 166 HE2 0.08 0.01 -0.13 -0.04 7.38 7.31 2bspA1 PHE 166 HZ 0.11 0.06 -0.16 -0.04 7.32 7.29 2bspA1 PRO 167 HA -0.03 0.10 0.41 -0.51 4.44 4.40 2bspA1 PRO 167 HB2 0.03 -0.09 -0.19 -0.04 2.28 1.99 2bspA1 PRO 167 HB3 -0.15 0.20 -0.16 -0.04 2.02 1.86 2bspA1 PRO 167 HG2 -1.79 -0.03 -0.27 -0.04 2.03 -0.10 2bspA1 PRO 167 HG3 -0.79 0.11 -0.17 -0.04 2.03 1.14 2bspA1 PRO 167 HD2 -0.31 0.06 -0.08 -0.04 3.68 3.32 2bspA1 PRO 167 HD3 -0.33 0.15 -0.50 -0.04 3.65 2.94 2bspA1 GLN 168 H 0.13 0.72 0.36 -0.55 8.47 9.13 2bspA1 GLN 168 HA 0.27 0.09 0.80 -0.75 4.36 4.76 2bspA1 GLN 168 HB2 0.06 0.01 0.05 -0.04 2.15 2.23 2bspA1 GLN 168 HB3 0.04 0.00 0.13 -0.04 2.02 2.15 2bspA1 GLN 168 HG2 0.02 0.17 -0.24 -0.04 2.40 2.31 2bspA1 GLN 168 HG3 0.08 -0.05 0.03 -0.04 2.39 2.42 2bspA1 GLN 168 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2bspA1 GLN 168 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2bspA1 TRP 169 H 0.37 0.12 0.15 -0.55 7.97 8.06 2bspA1 TRP 169 HA -0.77 0.13 0.74 -0.75 4.62 3.97 2bspA1 TRP 169 HB2 -1.45 -0.01 -0.01 -0.04 3.23 1.73 2bspA1 TRP 169 HB3 -0.19 -0.04 0.13 -0.04 3.23 3.09 2bspA1 TRP 169 HD1 -0.20 -0.02 -0.04 -0.04 7.22 6.91 2bspA1 TRP 169 HE1 -0.14 0.11 -0.02 -0.04 10.20 10.11 2bspA1 TRP 169 HE3 -2.02 -0.04 -0.26 -0.04 7.59 5.24 2bspA1 TRP 169 HZ2 -0.09 0.04 -0.02 -0.04 7.44 7.33 2bspA1 TRP 169 HZ3 -0.18 -0.04 -0.32 -0.04 7.13 6.55 2bspA1 TRP 169 HH2 0.05 0.32 -0.02 -0.04 7.19 7.50 2bspA1 ASP 170 H -1.03 0.59 0.23 -0.55 8.40 7.64 2bspA1 ASP 170 HA -0.54 0.21 0.91 -0.75 4.63 4.45 2bspA1 ASP 170 HB2 -0.27 0.05 -0.08 -0.04 2.71 2.37 2bspA1 ASP 170 HB3 -0.38 0.06 0.20 -0.04 2.70 2.54 2bspA1 PRO 171 HA -0.76 0.11 0.44 -0.51 4.44 3.71 2bspA1 PRO 171 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 2bspA1 PRO 171 HB3 0.22 0.09 0.04 -0.04 2.02 2.32 2bspA1 PRO 171 HG2 -0.06 -0.02 -0.42 -0.04 2.03 1.49 2bspA1 PRO 171 HG3 0.15 0.27 -0.09 -0.04 2.03 2.32 2bspA1 PRO 171 HD2 -0.36 0.04 0.10 -0.04 3.68 3.41 2bspA1 PRO 171 HD3 -0.82 0.19 -0.13 -0.04 3.65 2.85 2bspA1 THR 172 H -0.28 0.04 -0.33 -0.55 8.28 7.16 2bspA1 THR 172 HA -0.11 0.25 0.63 -0.75 4.39 4.41 2bspA1 THR 172 HB -0.08 -0.01 0.10 -0.04 4.32 4.29 2bspA1 THR 172 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.05 2bspA1 ASP 173 H -0.30 0.24 -0.36 -0.55 8.40 7.43 2bspA1 ASP 173 HA -0.11 0.02 0.57 -0.75 4.63 4.36 2bspA1 ASP 173 HB2 -0.18 -0.04 0.03 -0.04 2.71 2.48 2bspA1 ASP 173 HB3 -0.24 0.08 0.15 -0.04 2.70 2.65 2bspA1 GLY 174 H -0.05 0.14 0.16 -0.55 8.43 8.12 2bspA1 GLY 174 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.78 2bspA1 GLY 174 HA3 -0.02 0.07 0.47 -0.51 4.01 4.03 2bspA1 SER 175 H 0.01 0.09 0.14 -0.55 8.46 8.15 2bspA1 SER 175 HA 0.00 0.14 0.50 -0.75 4.49 4.38 2bspA1 SER 175 HB2 0.03 0.05 -0.06 -0.04 3.95 3.93 2bspA1 SER 175 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 2bspA1 SER 176 H 0.04 0.07 -0.01 -0.55 8.46 8.01 2bspA1 SER 176 HA 0.08 0.21 0.92 -0.75 4.49 4.95 2bspA1 SER 176 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 2bspA1 SER 176 HB3 0.16 0.06 0.15 -0.04 3.93 4.27 2bspA1 GLY 177 H -0.04 0.06 -0.43 -0.55 8.43 7.47 2bspA1 GLY 177 HA2 -0.35 0.02 0.24 -0.51 4.01 3.40 2bspA1 GLY 177 HA3 -0.40 0.03 0.55 -0.51 4.01 3.69 2bspA1 ASN 178 H -0.73 0.52 0.30 -0.55 8.53 8.07 2bspA1 ASN 178 HA 0.18 0.11 0.54 -0.75 4.76 4.84 2bspA1 ASN 178 HB2 -0.09 -0.07 -0.10 -0.04 2.88 2.58 2bspA1 ASN 178 HB3 0.03 0.08 -0.07 -0.04 2.79 2.80 2bspA1 ASN 178 HD21 0.03 -0.08 -0.09 -0.04 7.03 6.85 2bspA1 ASN 178 HD22 -0.02 -0.06 -0.24 -0.04 7.74 7.38 2bspA1 TRP 179 H 0.45 0.19 0.17 -0.55 7.97 8.23 2bspA1 TRP 179 HA 0.26 0.20 0.79 -0.75 4.62 5.12 2bspA1 TRP 179 HB2 0.11 0.01 0.27 -0.04 3.23 3.58 2bspA1 TRP 179 HB3 0.05 0.04 -0.02 -0.04 3.23 3.26 2bspA1 TRP 179 HD1 0.33 0.06 -0.22 -0.04 7.22 7.35 2bspA1 TRP 179 HE1 -0.03 0.32 -0.05 -0.04 10.20 10.40 2bspA1 TRP 179 HE3 0.26 0.03 -0.59 -0.04 7.59 7.26 2bspA1 TRP 179 HZ2 -0.81 -0.05 -0.14 -0.04 7.44 6.39 2bspA1 TRP 179 HZ3 0.23 0.09 -0.15 -0.04 7.13 7.27 2bspA1 TRP 179 HH2 0.16 -0.05 -0.12 -0.04 7.19 7.13 2bspA1 ASN 180 H 0.16 0.72 0.34 -0.55 8.53 9.21 2bspA1 ASN 180 HA 0.03 0.18 1.00 -0.75 4.76 5.21 2bspA1 ASN 180 HB2 -0.02 -0.00 0.06 -0.04 2.88 2.87 2bspA1 ASN 180 HB3 -0.03 0.04 -0.03 -0.04 2.79 2.73 2bspA1 ASN 180 HD21 -0.11 -0.05 -0.12 -0.04 7.03 6.72 2bspA1 ASN 180 HD22 -0.11 -0.00 -0.09 -0.04 7.74 7.50 2bspA1 SER 181 H -0.04 0.23 0.10 -0.55 8.46 8.20 2bspA1 SER 181 HA -0.12 0.14 0.80 -0.75 4.49 4.56 2bspA1 SER 181 HB2 -0.11 0.11 -0.40 -0.04 3.95 3.51 2bspA1 SER 181 HB3 -0.18 -0.11 -0.12 -0.04 3.93 3.48 2bspA1 GLN 182 H -0.42 0.11 0.03 -0.55 8.47 7.64 2bspA1 GLN 182 HA -0.19 0.21 0.72 -0.75 4.36 4.36 2bspA1 GLN 182 HB2 -0.97 -0.00 -0.04 -0.04 2.15 1.09 2bspA1 GLN 182 HB3 -0.39 0.02 -0.08 -0.04 2.02 1.53 2bspA1 GLN 182 HG2 -0.20 -0.03 -0.19 -0.04 2.40 1.94 2bspA1 GLN 182 HG3 -0.18 0.02 -0.08 -0.04 2.39 2.10 2bspA1 GLN 182 HE21 -0.06 -0.02 -0.13 -0.04 6.97 6.71 2bspA1 GLN 182 HE22 -0.09 0.00 -0.34 -0.04 7.69 7.22 2bspA1 TYR 183 H -0.25 0.10 -0.11 -0.55 8.29 7.48 2bspA1 TYR 183 HA 0.03 0.22 1.02 -0.75 4.56 5.08 2bspA1 TYR 183 HB2 0.05 0.04 -0.25 -0.04 3.06 2.86 2bspA1 TYR 183 HB3 0.05 0.17 -0.15 -0.04 2.98 3.01 2bspA1 TYR 183 HD2 0.01 0.07 -0.35 -0.04 7.15 6.84 2bspA1 TYR 183 HE2 0.00 -0.04 -0.06 -0.04 6.85 6.71 2bspA1 ASP 184 H 0.15 0.15 0.04 -0.55 8.40 8.19 2bspA1 ASP 184 HA 0.08 0.33 0.83 -0.75 4.63 5.12 2bspA1 ASP 184 HB2 0.04 -0.01 -0.52 -0.04 2.71 2.17 2bspA1 ASP 184 HB3 -0.01 0.01 -0.30 -0.04 2.70 2.37 2bspA1 ASN 185 H -0.04 0.27 0.22 -0.55 8.53 8.43 2bspA1 ASN 185 HA 0.01 0.24 0.56 -0.75 4.76 4.82 2bspA1 ASN 185 HB2 -0.05 0.12 0.21 -0.04 2.88 3.12 2bspA1 ASN 185 HB3 -0.08 -0.05 0.06 -0.04 2.79 2.68 2bspA1 ASN 185 HD21 0.06 -0.11 -0.21 -0.04 7.03 6.73 2bspA1 ASN 185 HD22 0.10 0.12 -0.17 -0.04 7.74 7.75 2bspA1 ILE 186 H -0.13 0.58 0.20 -0.55 8.25 8.36 2bspA1 ILE 186 HA -0.02 0.33 0.90 -0.75 4.18 4.64 2bspA1 ILE 186 HB -0.15 -0.06 0.14 -0.04 1.89 1.78 2bspA1 ILE 186 HG12 -0.22 0.07 -0.06 -0.04 1.49 1.24 2bspA1 ILE 186 HG13 -0.60 -0.06 -0.42 -0.04 1.21 0.10 2bspA1 ILE 186 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 2bspA1 ILE 186 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.56 2bspA1 THR 187 H 0.06 0.84 0.25 -0.55 8.28 8.89 2bspA1 THR 187 HA 0.03 0.11 0.96 -0.75 4.39 4.73 2bspA1 THR 187 HB 0.06 0.01 0.09 -0.04 4.32 4.44 2bspA1 THR 187 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 2bspA1 ILE 188 H 0.03 0.84 0.26 -0.55 8.25 8.82 2bspA1 ILE 188 HA 0.02 0.19 0.93 -0.75 4.18 4.57 2bspA1 ILE 188 HB -0.01 -0.09 0.29 -0.04 1.89 2.04 2bspA1 ILE 188 HG12 0.03 0.05 -0.13 -0.04 1.49 1.39 2bspA1 ILE 188 HG13 0.02 0.01 -0.19 -0.04 1.21 1.00 2bspA1 ILE 188 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2bspA1 ILE 188 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 2bspA1 ASN 189 H 0.01 0.54 0.06 -0.55 8.53 8.60 2bspA1 ASN 189 HA -0.00 0.06 0.85 -0.75 4.76 4.91 2bspA1 ASN 189 HB2 0.02 -0.05 -0.17 -0.04 2.88 2.64 2bspA1 ASN 189 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 2bspA1 ASN 189 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2bspA1 ASN 189 HD22 0.01 0.01 -0.08 -0.04 7.74 7.65 2bspA1 GLY 190 H -0.03 0.32 0.05 -0.55 8.43 8.22 2bspA1 GLY 190 HA2 -0.05 0.11 0.10 -0.51 4.01 3.66 2bspA1 GLY 190 HA3 -0.03 0.09 0.55 -0.51 4.01 4.11 2bspA1 GLY 191 H -0.01 -0.08 -0.38 -0.55 8.43 7.42 2bspA1 GLY 191 HA2 0.01 0.24 -0.00 -0.51 4.01 3.75 2bspA1 GLY 191 HA3 0.01 -0.02 0.03 -0.51 4.01 3.53 2bspA1 THR 192 H 0.05 0.49 0.21 -0.55 8.28 8.48 2bspA1 THR 192 HA -0.04 0.31 1.02 -0.75 4.39 4.93 2bspA1 THR 192 HB -0.04 -0.03 0.10 -0.04 4.32 4.31 2bspA1 THR 192 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 2bspA1 HIS 193 H -0.07 0.40 0.40 -0.55 8.41 8.60 2bspA1 HIS 193 HA 0.17 0.22 0.58 -0.75 4.63 4.84 2bspA1 HIS 193 HB2 0.09 -0.18 0.21 -0.04 3.26 3.34 2bspA1 HIS 193 HB3 0.09 0.06 0.24 -0.04 3.20 3.55 2bspA1 HIS 193 HD2 0.08 0.21 -0.01 -0.04 6.97 7.22 2bspA1 HIS 193 HE1 0.04 -0.07 0.02 -0.04 7.75 7.69 2bspA1 ILE 194 H 0.17 0.36 0.30 -0.55 8.25 8.52 2bspA1 ILE 194 HA 0.20 0.36 1.11 -0.75 4.18 5.10 2bspA1 ILE 194 HB 0.11 -0.12 -0.07 -0.04 1.89 1.77 2bspA1 ILE 194 HG12 0.10 0.05 -0.19 -0.04 1.49 1.41 2bspA1 ILE 194 HG13 0.11 0.07 -0.82 -0.04 1.21 0.52 2bspA1 ILE 194 HG23 0.13 -0.00 -0.25 -0.04 0.93 0.77 2bspA1 ILE 194 HD13 0.04 -0.01 -0.30 -0.04 0.88 0.57 2bspA1 TRP 195 H 0.32 0.65 0.37 -0.55 7.97 8.76 2bspA1 TRP 195 HA 0.11 0.26 1.10 -0.75 4.62 5.33 2bspA1 TRP 195 HB2 0.12 -0.02 -0.04 -0.04 3.23 3.25 2bspA1 TRP 195 HB3 0.10 -0.02 0.18 -0.04 3.23 3.45 2bspA1 TRP 195 HD1 0.12 0.25 0.00 -0.04 7.22 7.55 2bspA1 TRP 195 HE1 0.13 -0.06 -0.12 -0.04 10.20 10.11 2bspA1 TRP 195 HE3 0.08 0.02 -0.16 -0.04 7.59 7.49 2bspA1 TRP 195 HZ2 0.16 -0.03 -0.08 -0.04 7.44 7.45 2bspA1 TRP 195 HZ3 0.07 0.11 -0.51 -0.04 7.13 6.76 2bspA1 TRP 195 HH2 0.09 0.03 -0.14 -0.04 7.19 7.13 2bspA1 ILE 196 H 0.27 0.52 0.32 -0.55 8.25 8.81 2bspA1 ILE 196 HA -0.02 0.33 1.04 -0.75 4.18 4.78 2bspA1 ILE 196 HB 0.12 -0.08 0.19 -0.04 1.89 2.08 2bspA1 ILE 196 HG12 0.10 0.06 -0.05 -0.04 1.49 1.56 2bspA1 ILE 196 HG13 0.12 -0.07 -0.34 -0.04 1.21 0.88 2bspA1 ILE 196 HG23 0.16 -0.00 -0.10 -0.04 0.93 0.94 2bspA1 ILE 196 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 2bspA1 ASP 197 H -0.28 0.68 0.32 -0.55 8.40 8.57 2bspA1 ASP 197 HA -0.10 0.36 1.00 -0.75 4.63 5.13 2bspA1 ASP 197 HB2 -0.89 -0.05 -0.20 -0.04 2.71 1.52 2bspA1 ASP 197 HB3 -1.11 0.03 -0.02 -0.04 2.70 1.56 2bspA1 HIS 198 H -0.14 0.45 0.18 -0.55 8.41 8.36 2bspA1 HIS 198 HA 0.01 0.36 0.45 -0.75 4.63 4.70 2bspA1 HIS 198 HB2 -0.12 -0.03 -0.17 -0.04 3.26 2.90 2bspA1 HIS 198 HB3 -0.07 -0.06 0.30 -0.04 3.20 3.33 2bspA1 HIS 198 HD2 -0.03 0.24 0.16 -0.04 6.97 7.29 2bspA1 HIS 198 HE1 -0.47 -0.08 -0.01 -0.04 7.75 7.15 2bspA1 CYS 199 H -0.04 0.08 -0.16 -0.55 8.50 7.83 2bspA1 CYS 199 HA -0.12 0.17 0.98 -0.75 4.58 4.86 2bspA1 CYS 199 HB2 -0.08 -0.08 -0.10 -0.04 2.97 2.66 2bspA1 CYS 199 HB3 -0.48 0.13 0.05 -0.04 2.97 2.62 2bspA1 THR 200 H -0.34 0.58 0.43 -0.55 8.28 8.40 2bspA1 THR 200 HA -0.19 0.24 1.11 -0.75 4.39 4.79 2bspA1 THR 200 HB -0.15 -0.04 0.20 -0.04 4.32 4.29 2bspA1 THR 200 HG23 -0.12 0.03 -0.04 -0.04 1.22 1.05 2bspA1 PHE 201 H -0.18 0.73 0.43 -0.55 8.34 8.78 2bspA1 PHE 201 HA -0.13 0.33 1.14 -0.75 4.62 5.20 2bspA1 PHE 201 HB2 -0.29 -0.08 0.17 -0.04 3.15 2.92 2bspA1 PHE 201 HB3 -0.21 0.02 0.05 -0.04 3.06 2.87 2bspA1 PHE 201 HD2 -0.57 0.02 -0.12 -0.04 7.28 6.57 2bspA1 PHE 201 HE2 -0.59 -0.00 -0.17 -0.04 7.38 6.57 2bspA1 PHE 201 HZ -0.24 0.01 -0.14 -0.04 7.32 6.90 2bspA1 ASN 202 H -0.12 0.57 0.41 -0.55 8.53 8.84 2bspA1 ASN 202 HA -0.31 0.38 0.74 -0.75 4.76 4.81 2bspA1 ASN 202 HB2 -0.50 -0.04 0.23 -0.04 2.88 2.54 2bspA1 ASN 202 HB3 -1.19 0.10 -0.07 -0.04 2.79 1.58 2bspA1 ASN 202 HD21 -0.09 0.01 -0.13 -0.04 7.03 6.78 2bspA1 ASN 202 HD22 -0.30 0.04 -0.18 -0.04 7.74 7.27 2bspA1 ASP 203 H -0.16 0.39 0.27 -0.55 8.40 8.36 2bspA1 ASP 203 HA -0.11 0.03 0.80 -0.75 4.63 4.60 2bspA1 ASP 203 HB2 -0.00 0.13 0.20 -0.04 2.71 3.00 2bspA1 ASP 203 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 2bspA1 GLY 204 H -0.07 0.07 -0.31 -0.55 8.43 7.57 2bspA1 GLY 204 HA2 -0.02 0.08 0.24 -0.51 4.01 3.80 2bspA1 GLY 204 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 2bspA1 SER 205 H -0.00 0.12 0.15 -0.55 8.46 8.19 2bspA1 SER 205 HA 0.02 0.16 0.58 -0.75 4.49 4.50 2bspA1 SER 205 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 2bspA1 SER 205 HB3 -0.01 0.03 0.17 -0.04 3.93 4.08 2bspA1 ARG 206 H 0.07 0.37 -0.28 -0.55 8.46 8.06 2bspA1 ARG 206 HA 0.05 0.20 0.87 -0.75 4.34 4.71 2bspA1 ARG 206 HB2 0.06 -0.02 0.08 -0.04 1.90 1.97 2bspA1 ARG 206 HB3 0.12 -0.00 0.10 -0.04 1.80 1.98 2bspA1 ARG 206 HG2 -0.09 0.10 -0.06 -0.04 1.67 1.57 2bspA1 ARG 206 HG3 -0.12 -0.11 -0.35 -0.04 1.67 1.05 2bspA1 ARG 206 HD2 -0.77 0.01 -0.04 -0.04 3.22 2.39 2bspA1 ARG 206 HD3 -0.39 -0.02 -0.04 -0.04 3.22 2.73 2bspA1 PRO 207 HA 0.27 0.07 0.46 -0.51 4.44 4.73 2bspA1 PRO 207 HB2 0.12 -0.12 -0.06 -0.04 2.28 2.18 2bspA1 PRO 207 HB3 0.23 0.07 0.04 -0.04 2.02 2.32 2bspA1 PRO 207 HG2 0.06 -0.03 -0.09 -0.04 2.03 1.93 2bspA1 PRO 207 HG3 0.09 0.06 -0.05 -0.04 2.03 2.10 2bspA1 PRO 207 HD2 0.06 0.23 -0.12 -0.04 3.68 3.81 2bspA1 PRO 207 HD3 0.08 0.21 -0.27 -0.04 3.65 3.63 2bspA1 ASP 208 H 0.20 0.13 0.13 -0.55 8.40 8.31 2bspA1 ASP 208 HA 0.09 0.11 0.26 -0.75 4.63 4.34 2bspA1 ASP 208 HB2 -0.31 0.05 0.10 -0.04 2.71 2.50 2bspA1 ASP 208 HB3 -0.06 0.06 0.09 -0.04 2.70 2.75 2bspA1 SER 209 H -0.11 0.04 -0.32 -0.55 8.46 7.53 2bspA1 SER 209 HA -0.07 0.29 0.85 -0.75 4.49 4.81 2bspA1 SER 209 HB2 -0.13 -0.12 0.11 -0.04 3.95 3.76 2bspA1 SER 209 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.97 2bspA1 THR 210 H 0.02 0.43 -0.36 -0.55 8.28 7.82 2bspA1 THR 210 HA 0.00 0.15 0.84 -0.75 4.39 4.63 2bspA1 THR 210 HB 0.02 -0.06 0.16 -0.04 4.32 4.40 2bspA1 THR 210 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2bspA1 SER 211 H 0.00 0.29 -0.19 -0.55 8.46 8.02 2bspA1 SER 211 HA 0.05 0.16 0.91 -0.75 4.49 4.85 2bspA1 SER 211 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2bspA1 SER 211 HB3 0.04 0.10 0.15 -0.04 3.93 4.17 2bspA1 PRO 212 HA -0.17 0.10 0.44 -0.51 4.44 4.30 2bspA1 PRO 212 HB2 -0.62 0.05 -0.00 -0.04 2.28 1.67 2bspA1 PRO 212 HB3 -0.21 0.02 0.07 -0.04 2.02 1.86 2bspA1 PRO 212 HG2 -0.61 -0.01 -0.03 -0.04 2.03 1.35 2bspA1 PRO 212 HG3 -0.15 0.02 0.05 -0.04 2.03 1.91 2bspA1 PRO 212 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 2bspA1 PRO 212 HD3 -0.01 0.24 0.21 -0.04 3.65 4.05 2bspA1 LYS 213 H -0.26 0.15 0.12 -0.55 8.42 7.87 2bspA1 LYS 213 HA -0.19 0.24 0.88 -0.75 4.32 4.49 2bspA1 LYS 213 HB2 -0.07 -0.05 -0.01 -0.04 1.87 1.69 2bspA1 LYS 213 HB3 -0.00 -0.06 -0.37 -0.04 1.79 1.32 2bspA1 LYS 213 HG2 -0.02 -0.01 -0.36 -0.04 1.46 1.03 2bspA1 LYS 213 HG3 -0.06 0.02 -0.19 -0.04 1.46 1.18 2bspA1 LYS 213 HD2 0.00 -0.05 -0.14 -0.04 1.69 1.46 2bspA1 LYS 213 HD3 0.04 0.12 -0.30 -0.04 1.68 1.48 2bspA1 LYS 213 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.87 2bspA1 LYS 213 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 2bspA1 TYR 214 H -0.07 0.69 0.13 -0.55 8.29 8.49 2bspA1 TYR 214 HA -0.17 0.11 0.86 -0.75 4.56 4.61 2bspA1 TYR 214 HB2 -0.45 0.05 0.03 -0.04 3.06 2.65 2bspA1 TYR 214 HB3 -0.53 -0.00 0.01 -0.04 2.98 2.42 2bspA1 TYR 214 HD2 -0.92 0.02 -0.01 -0.04 7.15 6.19 2bspA1 TYR 214 HE2 -0.73 0.01 -0.05 -0.04 6.85 6.03 2bspA1 TYR 215 H 0.13 0.16 0.10 -0.55 8.29 8.12 2bspA1 TYR 215 HA -0.01 0.01 0.32 -0.75 4.56 4.13 2bspA1 TYR 215 HB2 -0.33 0.21 0.14 -0.04 3.06 3.04 2bspA1 TYR 215 HB3 -0.22 0.04 0.21 -0.04 2.98 2.97 2bspA1 TYR 215 HD2 -1.52 0.00 -0.04 -0.04 7.15 5.55 2bspA1 TYR 215 HE2 -0.85 0.02 -0.06 -0.04 6.85 5.93 2bspA1 GLY 216 H 0.13 0.02 -0.38 -0.55 8.43 7.65 2bspA1 GLY 216 HA2 0.09 -0.03 0.18 -0.51 4.01 3.74 2bspA1 GLY 216 HA3 0.13 0.12 0.42 -0.51 4.01 4.18 2bspA1 ARG 217 H 0.28 0.35 -0.53 -0.55 8.46 8.01 2bspA1 ARG 217 HA 0.21 0.16 0.91 -0.75 4.34 4.87 2bspA1 ARG 217 HB2 0.74 0.00 -0.08 -0.04 1.90 2.52 2bspA1 ARG 217 HB3 0.42 -0.06 0.05 -0.04 1.80 2.18 2bspA1 ARG 217 HG2 0.43 0.10 -0.28 -0.04 1.67 1.88 2bspA1 ARG 217 HG3 0.60 0.06 -0.30 -0.04 1.67 1.99 2bspA1 ARG 217 HD2 0.21 0.07 -0.29 -0.04 3.22 3.18 2bspA1 ARG 217 HD3 0.24 0.03 -0.13 -0.04 3.22 3.32 2bspA1 LYS 218 H 0.15 0.12 0.12 -0.55 8.42 8.26 2bspA1 LYS 218 HA -0.02 0.13 0.44 -0.75 4.32 4.12 2bspA1 LYS 218 HB2 -0.01 0.15 0.01 -0.04 1.87 1.98 2bspA1 LYS 218 HB3 0.03 -0.00 0.09 -0.04 1.79 1.86 2bspA1 LYS 218 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 2bspA1 LYS 218 HG3 0.11 -0.08 0.09 -0.04 1.46 1.54 2bspA1 LYS 218 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.52 2bspA1 LYS 218 HD3 -0.02 0.00 -0.71 -0.04 1.68 0.91 2bspA1 LYS 218 HE2 -0.02 0.11 -0.02 -0.04 2.99 3.01 2bspA1 LYS 218 HE3 -0.00 -0.12 0.00 -0.04 2.99 2.83 2bspA1 TYR 219 H -0.12 0.66 0.19 -0.55 8.29 8.47 2bspA1 TYR 219 HA -0.82 0.03 0.56 -0.75 4.56 3.59 2bspA1 TYR 219 HB2 -0.69 -0.03 0.02 -0.04 3.06 2.31 2bspA1 TYR 219 HB3 -0.42 0.02 0.19 -0.04 2.98 2.72 2bspA1 TYR 219 HD2 -1.20 0.00 -0.03 -0.04 7.15 5.88 2bspA1 TYR 219 HE2 -0.44 0.01 -0.07 -0.04 6.85 6.31 2bspA1 GLN 220 H -0.06 0.27 0.11 -0.55 8.47 8.24 2bspA1 GLN 220 HA -0.18 -0.00 0.47 -0.75 4.36 3.89 2bspA1 GLN 220 HB2 0.03 0.02 0.06 -0.04 2.15 2.23 2bspA1 GLN 220 HB3 0.03 0.14 0.13 -0.04 2.02 2.28 2bspA1 GLN 220 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 2bspA1 GLN 220 HG3 -0.05 0.08 -0.10 -0.04 2.39 2.28 2bspA1 GLN 220 HE21 0.05 -0.07 0.04 -0.04 6.97 6.94 2bspA1 GLN 220 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 2bspA1 HIS 221 H -0.33 0.17 0.21 -0.55 8.41 7.91 2bspA1 HIS 221 HA -0.55 0.20 0.74 -0.75 4.63 4.27 2bspA1 HIS 221 HB2 -1.07 0.02 0.06 -0.04 3.26 2.22 2bspA1 HIS 221 HB3 -1.57 -0.16 0.17 -0.04 3.20 1.60 2bspA1 HIS 221 HD2 -0.30 0.03 0.04 -0.04 6.97 6.70 2bspA1 HIS 221 HE1 -0.19 -0.02 -0.02 -0.04 7.75 7.48 2bspA1 HIS 222 H -0.14 0.05 -0.08 -0.55 8.41 7.70 2bspA1 HIS 222 HA 0.01 0.39 1.06 -0.75 4.63 5.34 2bspA1 HIS 222 HB2 -0.05 -0.10 0.02 -0.04 3.26 3.08 2bspA1 HIS 222 HB3 0.15 0.10 0.02 -0.04 3.20 3.44 2bspA1 HIS 222 HD2 0.13 0.23 -0.26 -0.04 6.97 7.03 2bspA1 HIS 222 HE1 0.15 0.38 0.09 -0.04 7.75 8.32 2bspA1 ASP 223 H 0.20 0.41 0.06 -0.55 8.40 8.52 2bspA1 ASP 223 HA 0.05 0.13 0.79 -0.75 4.63 4.85 2bspA1 ASP 223 HB2 -0.01 -0.04 -0.47 -0.04 2.71 2.15 2bspA1 ASP 223 HB3 0.04 -0.07 -0.24 -0.04 2.70 2.39 2bspA1 GLY 224 H 0.07 0.07 -0.06 -0.55 8.43 7.95 2bspA1 GLY 224 HA2 0.14 0.47 0.56 -0.51 4.01 4.67 2bspA1 GLY 224 HA3 0.03 -0.09 0.20 -0.51 4.01 3.64 2bspA1 GLN 225 H -0.09 0.65 0.30 -0.55 8.47 8.78 2bspA1 GLN 225 HA -0.22 0.05 0.96 -0.75 4.36 4.40 2bspA1 GLN 225 HB2 -0.16 0.11 0.22 -0.04 2.15 2.28 2bspA1 GLN 225 HB3 -0.33 -0.04 0.02 -0.04 2.02 1.63 2bspA1 GLN 225 HG2 -0.70 0.00 -0.11 -0.04 2.40 1.54 2bspA1 GLN 225 HG3 -0.80 0.10 -0.13 -0.04 2.39 1.52 2bspA1 GLN 225 HE21 -0.05 0.04 -0.16 -0.04 6.97 6.76 2bspA1 GLN 225 HE22 -0.30 -0.04 -0.32 -0.04 7.69 6.99 2bspA1 THR 226 H -0.13 0.40 0.20 -0.55 8.28 8.21 2bspA1 THR 226 HA -0.12 0.34 0.94 -0.75 4.39 4.79 2bspA1 THR 226 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 2bspA1 THR 226 HG23 -0.57 -0.00 -0.16 -0.04 1.22 0.45 2bspA1 ASP 227 H 0.01 0.52 0.21 -0.55 8.40 8.59 2bspA1 ASP 227 HA 0.15 0.13 0.97 -0.75 4.63 5.13 2bspA1 ASP 227 HB2 0.03 0.02 0.07 -0.04 2.71 2.80 2bspA1 ASP 227 HB3 0.05 0.06 0.04 -0.04 2.70 2.81 2bspA1 ALA 228 H 0.24 0.70 0.39 -0.55 8.40 9.18 2bspA1 ALA 228 HA 0.02 0.31 0.99 -0.75 4.34 4.90 2bspA1 ALA 228 HB3 -0.09 -0.00 -0.00 -0.04 1.41 1.27 2bspA1 SER 229 H -0.00 0.83 0.42 -0.55 8.46 9.16 2bspA1 SER 229 HA 0.01 0.00 0.91 -0.75 4.49 4.66 2bspA1 SER 229 HB2 0.00 0.11 -0.04 -0.04 3.95 3.98 2bspA1 SER 229 HB3 -0.00 -0.11 0.13 -0.04 3.93 3.91 2bspA1 ASN 230 H -0.02 0.06 0.18 -0.55 8.53 8.20 2bspA1 ASN 230 HA -0.05 0.02 0.34 -0.75 4.76 4.31 2bspA1 ASN 230 HB2 -0.03 0.06 -0.24 -0.04 2.88 2.63 2bspA1 ASN 230 HB3 -0.03 0.11 0.10 -0.04 2.79 2.93 2bspA1 ASN 230 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.94 2bspA1 ASN 230 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 2bspA1 GLY 231 H -0.09 -0.00 -0.10 -0.55 8.43 7.69 2bspA1 GLY 231 HA2 -0.15 0.03 0.23 -0.51 4.01 3.61 2bspA1 GLY 231 HA3 -0.11 0.15 0.35 -0.51 4.01 3.89 2bspA1 ALA 232 H -0.10 0.02 -0.44 -0.55 8.40 7.34 2bspA1 ALA 232 HA -0.11 0.33 0.21 -0.75 4.34 4.02 2bspA1 ALA 232 HB3 -0.10 -0.04 0.00 -0.04 1.41 1.24 2bspA1 ASN 233 H -0.17 0.63 0.28 -0.55 8.53 8.72 2bspA1 ASN 233 HA -0.45 -0.15 0.61 -0.75 4.76 4.02 2bspA1 ASN 233 HB2 -0.39 0.27 -0.36 -0.04 2.88 2.35 2bspA1 ASN 233 HB3 -0.63 0.03 -0.03 -0.04 2.79 2.11 2bspA1 ASN 233 HD21 -0.76 0.13 0.10 -0.04 7.03 6.45 2bspA1 ASN 233 HD22 -0.63 0.04 0.01 -0.04 7.74 7.11 2bspA1 TYR 234 H -0.58 0.14 0.23 -0.55 8.29 7.53 2bspA1 TYR 234 HA -0.01 0.04 0.29 -0.75 4.56 4.13 2bspA1 TYR 234 HB2 -0.42 -0.09 0.30 -0.04 3.06 2.81 2bspA1 TYR 234 HB3 -0.02 0.19 0.21 -0.04 2.98 3.33 2bspA1 TYR 234 HD2 -0.23 0.03 0.02 -0.04 7.15 6.93 2bspA1 TYR 234 HE2 -0.46 0.01 0.01 -0.04 6.85 6.37 2bspA1 ILE 235 H 0.09 0.43 0.19 -0.55 8.25 8.40 2bspA1 ILE 235 HA 0.15 0.29 1.06 -0.75 4.18 4.93 2bspA1 ILE 235 HB -0.06 -0.08 -0.05 -0.04 1.89 1.66 2bspA1 ILE 235 HG12 0.02 0.05 -0.24 -0.04 1.49 1.27 2bspA1 ILE 235 HG13 -0.03 0.02 -0.85 -0.04 1.21 0.31 2bspA1 ILE 235 HG23 0.06 0.01 -0.28 -0.04 0.93 0.68 2bspA1 ILE 235 HD13 -0.14 0.00 -0.28 -0.04 0.88 0.42 2bspA1 THR 236 H 0.25 0.77 0.41 -0.55 8.28 9.16 2bspA1 THR 236 HA 0.25 0.12 1.11 -0.75 4.39 5.12 2bspA1 THR 236 HB 0.18 0.03 0.20 -0.04 4.32 4.69 2bspA1 THR 236 HG23 0.28 0.01 -0.15 -0.04 1.22 1.31 2bspA1 MET 237 H 0.20 0.75 0.36 -0.55 8.47 9.23 2bspA1 MET 237 HA 0.22 0.33 1.08 -0.75 4.52 5.39 2bspA1 MET 237 HB2 0.19 -0.05 0.20 -0.04 2.15 2.45 2bspA1 MET 237 HB3 0.19 0.01 0.07 -0.04 2.03 2.26 2bspA1 MET 237 HG2 0.15 0.04 -0.05 -0.04 2.63 2.73 2bspA1 MET 237 HG3 0.13 -0.07 -0.27 -0.04 2.56 2.30 2bspA1 MET 237 HE3 0.01 0.00 -0.21 -0.04 2.10 1.86 2bspA1 SER 238 H 0.15 0.57 0.31 -0.55 8.46 8.95 2bspA1 SER 238 HA -0.25 0.32 1.10 -0.75 4.49 4.91 2bspA1 SER 238 HB2 -0.29 0.04 0.03 -0.04 3.95 3.68 2bspA1 SER 238 HB3 -0.38 -0.05 -0.10 -0.04 3.93 3.36 2bspA1 TYR 239 H -0.44 0.44 0.19 -0.55 8.29 7.93 2bspA1 TYR 239 HA -0.13 0.46 0.47 -0.75 4.56 4.61 2bspA1 TYR 239 HB2 -0.68 -0.05 -0.09 -0.04 3.06 2.19 2bspA1 TYR 239 HB3 -0.96 0.12 0.32 -0.04 2.98 2.42 2bspA1 TYR 239 HD2 -0.05 -0.00 -0.14 -0.04 7.15 6.91 2bspA1 TYR 239 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2bspA1 ASN 240 H -0.04 0.05 -0.19 -0.55 8.53 7.81 2bspA1 ASN 240 HA -0.04 0.20 0.94 -0.75 4.76 5.10 2bspA1 ASN 240 HB2 -0.04 -0.06 -0.11 -0.04 2.88 2.63 2bspA1 ASN 240 HB3 -0.16 0.06 -0.10 -0.04 2.79 2.55 2bspA1 ASN 240 HD21 0.09 0.30 -0.07 -0.04 7.03 7.31 2bspA1 ASN 240 HD22 0.12 -0.06 -0.23 -0.04 7.74 7.53 2bspA1 TYR 241 H -0.00 0.63 0.38 -0.55 8.29 8.74 2bspA1 TYR 241 HA -0.04 0.19 1.00 -0.75 4.56 4.95 2bspA1 TYR 241 HB2 -0.00 0.11 -0.30 -0.04 3.06 2.82 2bspA1 TYR 241 HB3 -0.01 -0.11 0.24 -0.04 2.98 3.06 2bspA1 TYR 241 HD2 0.04 0.09 -0.05 -0.04 7.15 7.19 2bspA1 TYR 241 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.62 2bspA1 TYR 242 H 0.23 0.87 0.37 -0.55 8.29 9.21 2bspA1 TYR 242 HA 0.01 0.18 1.04 -0.75 4.56 5.04 2bspA1 TYR 242 HB2 -0.14 -0.03 0.20 -0.04 3.06 3.06 2bspA1 TYR 242 HB3 -0.02 0.01 -0.02 -0.04 2.98 2.91 2bspA1 TYR 242 HD2 -0.46 0.08 -0.09 -0.04 7.15 6.64 2bspA1 TYR 242 HE2 -0.40 -0.04 -0.14 -0.04 6.85 6.23 2bspA1 HIS 243 H -0.22 0.74 0.37 -0.55 8.41 8.76 2bspA1 HIS 243 HA 0.00 0.24 0.76 -0.75 4.63 4.88 2bspA1 HIS 243 HB2 -0.06 0.01 0.13 -0.04 3.26 3.30 2bspA1 HIS 243 HB3 -0.21 -0.01 -0.24 -0.04 3.20 2.69 2bspA1 HIS 243 HD2 -1.32 0.01 -0.22 -0.04 6.97 5.41 2bspA1 HIS 243 HE1 -0.11 -0.02 -0.07 -0.04 7.75 7.51 2bspA1 ASP 244 H 0.01 0.46 0.32 -0.55 8.40 8.64 2bspA1 ASP 244 HA -0.52 0.08 0.48 -0.75 4.63 3.92 2bspA1 ASP 244 HB2 -0.09 0.03 -0.01 -0.04 2.71 2.59 2bspA1 ASP 244 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 2bspA1 HIS 245 H -0.61 0.58 0.21 -0.55 8.41 8.05 2bspA1 HIS 245 HA -0.46 0.00 0.55 -0.75 4.63 3.97 2bspA1 HIS 245 HB2 -0.27 0.17 -0.41 -0.04 3.26 2.71 2bspA1 HIS 245 HB3 -0.17 -0.03 -0.32 -0.04 3.20 2.64 2bspA1 HIS 245 HD2 -0.06 -0.10 -0.83 -0.04 6.97 5.93 2bspA1 HIS 245 HE1 -0.02 -0.00 -0.15 -0.04 7.75 7.53 2bspA1 ASP 246 H -0.61 0.16 0.07 -0.55 8.40 7.46 2bspA1 ASP 246 HA 0.03 0.03 0.73 -0.75 4.63 4.67 2bspA1 ASP 246 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 2bspA1 ASP 246 HB3 -0.14 -0.02 0.18 -0.04 2.70 2.68 2bspA1 LYS 247 H -0.15 0.21 0.04 -0.55 8.42 7.97 2bspA1 LYS 247 HA -0.04 0.19 0.66 -0.75 4.32 4.37 2bspA1 LYS 247 HB2 0.04 0.09 -0.02 -0.04 1.87 1.94 2bspA1 LYS 247 HB3 -0.01 -0.03 -0.11 -0.04 1.79 1.59 2bspA1 LYS 247 HG2 -0.03 0.00 -0.14 -0.04 1.46 1.25 2bspA1 LYS 247 HG3 -0.03 -0.08 -0.03 -0.04 1.46 1.28 2bspA1 LYS 247 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 2bspA1 LYS 247 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2bspA1 LYS 247 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2bspA1 LYS 247 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2bspA1 SER 248 H -0.05 0.60 0.23 -0.55 8.46 8.70 2bspA1 SER 248 HA -0.00 0.04 0.48 -0.75 4.49 4.25 2bspA1 SER 248 HB2 -0.02 -0.01 -0.06 -0.04 3.95 3.81 2bspA1 SER 248 HB3 -0.13 0.28 0.18 -0.04 3.93 4.22 2bspA1 SER 249 H -0.17 0.88 0.31 -0.55 8.46 8.94 2bspA1 SER 249 HA -0.12 0.11 0.78 -0.75 4.49 4.51 2bspA1 SER 249 HB2 -0.39 -0.11 0.12 -0.04 3.95 3.54 2bspA1 SER 249 HB3 -0.48 0.08 0.00 -0.04 3.93 3.49 2bspA1 ILE 250 H -0.07 0.17 0.08 -0.55 8.25 7.88 2bspA1 ILE 250 HA -0.17 0.20 0.99 -0.75 4.18 4.43 2bspA1 ILE 250 HB -0.01 -0.07 0.09 -0.04 1.89 1.86 2bspA1 ILE 250 HG12 -0.06 -0.08 -0.29 -0.04 1.49 1.02 2bspA1 ILE 250 HG13 -0.04 0.04 -0.12 -0.04 1.21 1.04 2bspA1 ILE 250 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.63 2bspA1 ILE 250 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 2bspA1 PHE 251 H -0.09 0.76 0.29 -0.55 8.34 8.74 2bspA1 PHE 251 HA -0.02 0.18 1.05 -0.75 4.62 5.08 2bspA1 PHE 251 HB2 -0.00 -0.03 0.24 -0.04 3.15 3.32 2bspA1 PHE 251 HB3 -0.02 0.01 0.06 -0.04 3.06 3.08 2bspA1 PHE 251 HD2 0.01 0.01 -0.17 -0.04 7.28 7.09 2bspA1 PHE 251 HE2 0.03 0.10 -0.16 -0.04 7.38 7.30 2bspA1 PHE 251 HZ 0.04 0.00 -0.15 -0.04 7.32 7.18 2bspA1 GLY 252 H 0.11 0.66 0.19 -0.55 8.43 8.84 2bspA1 GLY 252 HA2 0.07 -0.14 0.46 -0.51 4.01 3.88 2bspA1 GLY 252 HA3 0.11 0.22 0.79 -0.51 4.01 4.62 2bspA1 SER 253 H 0.03 0.01 0.19 -0.55 8.46 8.15 2bspA1 SER 253 HA -0.00 0.20 0.50 -0.75 4.49 4.43 2bspA1 SER 253 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 2bspA1 SER 253 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2bspA1 SER 254 H 0.06 0.15 -0.10 -0.55 8.46 8.03 2bspA1 SER 254 HA -0.01 0.19 0.64 -0.75 4.49 4.55 2bspA1 SER 254 HB2 -0.00 0.23 -0.13 -0.04 3.95 4.00 2bspA1 SER 254 HB3 0.02 -0.06 -0.09 -0.04 3.93 3.77 2bspA1 ASP 255 H -0.00 0.22 0.11 -0.55 8.40 8.19 2bspA1 ASP 255 HA 0.03 0.13 0.32 -0.75 4.63 4.36 2bspA1 ASP 255 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.75 2bspA1 ASP 255 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 2bspA1 SER 256 H 0.04 0.03 -0.26 -0.55 8.46 7.73 2bspA1 SER 256 HA 0.06 0.20 0.61 -0.75 4.49 4.61 2bspA1 SER 256 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 2bspA1 SER 256 HB3 0.02 0.04 0.04 -0.04 3.93 3.98 2bspA1 LYS 257 H 0.09 0.31 -0.43 -0.55 8.42 7.84 2bspA1 LYS 257 HA -0.05 0.13 0.63 -0.75 4.32 4.28 2bspA1 LYS 257 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2bspA1 LYS 257 HB3 0.01 0.04 0.20 -0.04 1.79 2.00 2bspA1 LYS 257 HG2 -0.10 -0.08 0.02 -0.04 1.46 1.26 2bspA1 LYS 257 HG3 -0.09 0.01 -0.03 -0.04 1.46 1.31 2bspA1 LYS 257 HD2 -0.03 0.07 -0.02 -0.04 1.69 1.67 2bspA1 LYS 257 HD3 -0.03 -0.13 0.04 -0.04 1.68 1.53 2bspA1 LYS 257 HE2 -0.06 -0.11 -0.01 -0.04 2.99 2.77 2bspA1 LYS 257 HE3 -0.07 0.03 -0.06 -0.04 2.99 2.85 2bspA1 THR 258 H -0.09 0.49 0.00 -0.55 8.28 8.13 2bspA1 THR 258 HA -0.59 0.10 0.24 -0.75 4.39 3.38 2bspA1 THR 258 HB -0.11 0.03 0.09 -0.04 4.32 4.28 2bspA1 THR 258 HG23 0.05 0.03 -0.01 -0.04 1.22 1.24 2bspA1 SER 259 H -0.19 0.03 -0.35 -0.55 8.46 7.41 2bspA1 SER 259 HA -0.18 0.17 0.40 -0.75 4.49 4.13 2bspA1 SER 259 HB2 -0.12 0.08 0.06 -0.04 3.95 3.93 2bspA1 SER 259 HB3 -0.11 0.00 0.04 -0.04 3.93 3.83 2bspA1 ASP 260 H -0.43 0.40 -0.37 -0.55 8.40 7.45 2bspA1 ASP 260 HA -0.22 0.03 0.45 -0.75 4.63 4.13 2bspA1 ASP 260 HB2 -0.43 0.27 0.03 -0.04 2.71 2.53 2bspA1 ASP 260 HB3 -0.11 0.02 -0.09 -0.04 2.70 2.48 2bspA1 ASP 261 H -0.60 0.33 -0.36 -0.55 8.40 7.23 2bspA1 ASP 261 HA -0.13 0.07 0.42 -0.75 4.63 4.24 2bspA1 ASP 261 HB2 -0.35 -0.03 0.14 -0.04 2.71 2.42 2bspA1 ASP 261 HB3 -0.20 0.05 0.12 -0.04 2.70 2.63 2bspA1 GLY 262 H -0.14 0.24 0.18 -0.55 8.43 8.17 2bspA1 GLY 262 HA2 -0.20 -0.03 0.35 -0.51 4.01 3.63 2bspA1 GLY 262 HA3 -0.17 0.12 0.58 -0.51 4.01 4.03 2bspA1 LYS 263 H -0.23 0.48 -0.32 -0.55 8.42 7.78 2bspA1 LYS 263 HA -0.45 0.11 0.78 -0.75 4.32 4.01 2bspA1 LYS 263 HB2 -0.23 0.02 0.03 -0.04 1.87 1.64 2bspA1 LYS 263 HB3 -0.29 -0.01 0.06 -0.04 1.79 1.51 2bspA1 LYS 263 HG2 -0.29 -0.01 -0.07 -0.04 1.46 1.05 2bspA1 LYS 263 HG3 -0.23 0.02 -0.47 -0.04 1.46 0.74 2bspA1 LYS 263 HD2 -0.17 -0.02 -0.01 -0.04 1.69 1.45 2bspA1 LYS 263 HD3 -0.17 0.11 0.01 -0.04 1.68 1.59 2bspA1 LYS 263 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.76 2bspA1 LYS 263 HE3 -0.14 -0.04 -0.06 -0.04 2.99 2.71 2bspA1 LEU 264 H -0.33 0.59 0.17 -0.55 8.37 8.26 2bspA1 LEU 264 HA -0.28 0.08 0.16 -0.75 4.35 3.56 2bspA1 LEU 264 HB2 -0.13 0.17 -0.14 -0.04 1.64 1.50 2bspA1 LEU 264 HB3 -0.11 -0.07 0.11 -0.04 1.64 1.53 2bspA1 LEU 264 HG -0.12 -0.01 -0.15 -0.04 1.64 1.32 2bspA1 LEU 264 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 2bspA1 LEU 264 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.60 2bspA1 LYS 265 H -0.63 0.04 -0.13 -0.55 8.42 7.15 2bspA1 LYS 265 HA -0.83 0.34 0.67 -0.75 4.32 3.74 2bspA1 LYS 265 HB2 -1.21 -0.19 0.25 -0.04 1.87 0.68 2bspA1 LYS 265 HB3 -2.87 -0.01 0.14 -0.04 1.79 -0.98 2bspA1 LYS 265 HG2 -1.46 0.05 0.04 -0.04 1.46 0.05 2bspA1 LYS 265 HG3 -0.93 0.07 -0.19 -0.04 1.46 0.37 2bspA1 LYS 265 HD2 -1.06 0.03 0.06 -0.04 1.69 0.67 2bspA1 LYS 265 HD3 -2.30 -0.07 0.06 -0.04 1.68 -0.67 2bspA1 LYS 265 HE2 -0.50 -0.01 0.04 -0.04 2.99 2.48 2bspA1 LYS 265 HE3 -0.77 -0.05 0.03 -0.04 2.99 2.16 2bspA1 ILE 266 H -0.11 0.46 0.27 -0.55 8.25 8.32 2bspA1 ILE 266 HA 0.08 0.22 1.00 -0.75 4.18 4.73 2bspA1 ILE 266 HB -0.13 0.01 -0.05 -0.04 1.89 1.68 2bspA1 ILE 266 HG12 -0.30 0.01 -0.26 -0.04 1.49 0.91 2bspA1 ILE 266 HG13 -0.32 -0.12 -0.92 -0.04 1.21 -0.19 2bspA1 ILE 266 HG23 -0.16 -0.01 -0.27 -0.04 0.93 0.45 2bspA1 ILE 266 HD13 -0.97 0.01 -0.20 -0.04 0.88 -0.32 2bspA1 THR 267 H 0.28 0.61 0.43 -0.55 8.28 9.04 2bspA1 THR 267 HA 0.40 0.27 1.23 -0.75 4.39 5.53 2bspA1 THR 267 HB 0.32 -0.05 0.31 -0.04 4.32 4.86 2bspA1 THR 267 HG23 0.33 0.02 -0.07 -0.04 1.22 1.47 2bspA1 LEU 268 H 0.20 0.84 0.42 -0.55 8.37 9.29 2bspA1 LEU 268 HA 0.14 0.34 1.13 -0.75 4.35 5.21 2bspA1 LEU 268 HB2 0.17 -0.06 0.23 -0.04 1.64 1.94 2bspA1 LEU 268 HB3 0.20 -0.00 0.03 -0.04 1.64 1.83 2bspA1 LEU 268 HG 0.30 -0.03 -0.23 -0.04 1.64 1.64 2bspA1 LEU 268 HD13 0.31 -0.00 -0.12 -0.04 0.93 1.08 2bspA1 LEU 268 HD23 0.32 0.02 -0.11 -0.04 0.89 1.08 2bspA1 HIS 269 H -0.13 0.60 0.38 -0.55 8.41 8.71 2bspA1 HIS 269 HA -0.40 0.34 0.88 -0.75 4.63 4.69 2bspA1 HIS 269 HB2 -1.37 0.08 0.15 -0.04 3.26 2.09 2bspA1 HIS 269 HB3 -1.11 -0.04 -0.18 -0.04 3.20 1.83 2bspA1 HIS 269 HD2 0.04 -0.03 -0.18 -0.04 6.97 6.77 2bspA1 HIS 269 HE1 0.28 0.03 -0.07 -0.04 7.75 7.94 2bspA1 HIS 270 H -0.41 0.42 0.14 -0.55 8.41 8.02 2bspA1 HIS 270 HA -0.16 0.38 0.51 -0.75 4.63 4.62 2bspA1 HIS 270 HB2 -1.22 -0.01 -0.10 -0.04 3.26 1.89 2bspA1 HIS 270 HB3 -0.96 0.03 0.27 -0.04 3.20 2.49 2bspA1 HIS 270 HD2 0.02 -0.00 0.03 -0.04 6.97 6.98 2bspA1 HIS 270 HE1 0.20 0.06 0.00 -0.04 7.75 7.98 2bspA1 ASN 271 H -0.06 0.03 -0.23 -0.55 8.53 7.72 2bspA1 ASN 271 HA -0.06 0.19 0.89 -0.75 4.76 5.03 2bspA1 ASN 271 HB2 0.04 -0.06 -0.10 -0.04 2.88 2.72 2bspA1 ASN 271 HB3 -0.13 0.11 -0.06 -0.04 2.79 2.66 2bspA1 ASN 271 HD21 0.06 0.28 0.01 -0.04 7.03 7.35 2bspA1 ASN 271 HD22 0.12 -0.05 -0.18 -0.04 7.74 7.58 2bspA1 ARG 272 H -0.05 0.76 0.43 -0.55 8.46 9.05 2bspA1 ARG 272 HA 0.04 0.19 1.00 -0.75 4.34 4.82 2bspA1 ARG 272 HB2 -0.05 0.04 -0.06 -0.04 1.90 1.79 2bspA1 ARG 272 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.84 2bspA1 ARG 272 HG2 0.13 -0.04 -0.28 -0.04 1.67 1.44 2bspA1 ARG 272 HG3 0.17 -0.02 -0.05 -0.04 1.67 1.73 2bspA1 ARG 272 HD2 -0.22 0.05 -0.14 -0.04 3.22 2.86 2bspA1 ARG 272 HD3 -1.07 0.04 -0.08 -0.04 3.22 2.06 2bspA1 TYR 273 H 0.10 0.70 0.37 -0.55 8.29 8.91 2bspA1 TYR 273 HA 0.20 0.33 1.03 -0.75 4.56 5.36 2bspA1 TYR 273 HB2 -0.10 -0.08 0.25 -0.04 3.06 3.09 2bspA1 TYR 273 HB3 0.07 -0.01 0.02 -0.04 2.98 3.02 2bspA1 TYR 273 HD2 -0.44 0.05 -0.15 -0.04 7.15 6.57 2bspA1 TYR 273 HE2 -0.49 -0.05 -0.17 -0.04 6.85 6.10 2bspA1 LYS 274 H 0.28 0.73 0.32 -0.55 8.42 9.20 2bspA1 LYS 274 HA 0.15 0.31 1.14 -0.75 4.32 5.17 2bspA1 LYS 274 HB2 0.25 0.01 -0.06 -0.04 1.87 2.03 2bspA1 LYS 274 HB3 0.33 0.01 0.12 -0.04 1.79 2.21 2bspA1 LYS 274 HG2 0.14 -0.05 -0.19 -0.04 1.46 1.32 2bspA1 LYS 274 HG3 0.13 -0.00 0.03 -0.04 1.46 1.57 2bspA1 LYS 274 HD2 0.15 0.02 -0.04 -0.04 1.69 1.78 2bspA1 LYS 274 HD3 0.15 0.01 -0.05 -0.04 1.68 1.76 2bspA1 LYS 274 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.95 2bspA1 LYS 274 HE3 0.09 -0.02 -0.04 -0.04 2.99 2.98 2bspA1 ASN 275 H 0.14 0.49 0.36 -0.55 8.53 8.97 2bspA1 ASN 275 HA 0.15 0.08 0.46 -0.75 4.76 4.69 2bspA1 ASN 275 HB2 0.11 -0.00 0.18 -0.04 2.88 3.13 2bspA1 ASN 275 HB3 0.18 -0.03 0.28 -0.04 2.79 3.19 2bspA1 ASN 275 HD21 0.11 0.02 -0.02 -0.04 7.03 7.09 2bspA1 ASN 275 HD22 0.14 0.01 -0.02 -0.04 7.74 7.83 2bspA1 ILE 276 H 0.16 0.16 -0.10 -0.55 8.25 7.92 2bspA1 ILE 276 HA 0.00 0.35 0.82 -0.75 4.18 4.59 2bspA1 ILE 276 HB 0.15 -0.06 -0.09 -0.04 1.89 1.86 2bspA1 ILE 276 HG12 0.19 -0.05 -0.42 -0.04 1.49 1.16 2bspA1 ILE 276 HG13 0.29 -0.02 -0.18 -0.04 1.21 1.27 2bspA1 ILE 276 HG23 0.01 0.00 -0.25 -0.04 0.93 0.65 2bspA1 ILE 276 HD13 0.07 -0.01 -0.36 -0.04 0.88 0.54 2bspA1 VAL 277 H -0.01 0.43 0.30 -0.55 8.24 8.41 2bspA1 VAL 277 HA -0.07 0.11 0.36 -0.75 4.13 3.78 2bspA1 VAL 277 HB -0.04 0.02 0.19 -0.04 2.12 2.25 2bspA1 VAL 277 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.75 2bspA1 VAL 277 HG23 0.14 0.03 -0.13 -0.04 0.95 0.95 2bspA1 GLN 278 H -0.18 0.60 0.22 -0.55 8.47 8.56 2bspA1 GLN 278 HA -0.77 0.38 0.73 -0.75 4.36 3.94 2bspA1 GLN 278 HB2 -0.72 -0.09 -0.00 -0.04 2.15 1.29 2bspA1 GLN 278 HB3 -0.43 0.07 -0.26 -0.04 2.02 1.36 2bspA1 GLN 278 HG2 -0.14 0.01 -0.21 -0.04 2.40 2.02 2bspA1 GLN 278 HG3 -0.15 -0.06 -0.30 -0.04 2.39 1.84 2bspA1 GLN 278 HE21 0.01 0.03 -0.11 -0.04 6.97 6.86 2bspA1 GLN 278 HE22 -0.03 -0.04 -0.17 -0.04 7.69 7.41 2bspA1 LYS 279 H -0.90 0.17 -0.03 -0.55 8.42 7.11 2bspA1 LYS 279 HA -0.01 0.01 0.15 -0.75 4.32 3.72 2bspA1 LYS 279 HB2 -0.11 0.01 -0.10 -0.04 1.87 1.63 2bspA1 LYS 279 HB3 -0.09 0.04 0.00 -0.04 1.79 1.69 2bspA1 LYS 279 HG2 0.05 0.01 -0.05 -0.04 1.46 1.43 2bspA1 LYS 279 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.21 2bspA1 LYS 279 HD2 -0.05 -0.02 -0.19 -0.04 1.69 1.40 2bspA1 LYS 279 HD3 -0.04 -0.00 -0.15 -0.04 1.68 1.45 2bspA1 LYS 279 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.89 2bspA1 LYS 279 HE3 0.03 0.03 -0.12 -0.04 2.99 2.88 2bspA1 ALA 280 H -0.07 0.66 -0.02 -0.55 8.40 8.43 2bspA1 ALA 280 HA -0.19 0.08 0.89 -0.75 4.34 4.36 2bspA1 ALA 280 HB3 -0.32 0.01 -0.12 -0.04 1.41 0.94 2bspA1 PRO 281 HA -0.22 0.22 -0.11 -0.51 4.44 3.83 2bspA1 PRO 281 HB2 -0.76 0.09 -0.16 -0.04 2.28 1.41 2bspA1 PRO 281 HB3 -0.60 0.01 -0.06 -0.04 2.02 1.34 2bspA1 PRO 281 HG2 -0.04 -0.01 -0.16 -0.04 2.03 1.77 2bspA1 PRO 281 HG3 0.04 0.03 -0.08 -0.04 2.03 1.99 2bspA1 PRO 281 HD2 0.09 -0.03 0.18 -0.04 3.68 3.88 2bspA1 PRO 281 HD3 0.08 0.13 0.26 -0.04 3.65 4.08 2bspA1 ARG 282 H -0.22 0.70 0.26 -0.55 8.46 8.64 2bspA1 ARG 282 HA 0.10 0.04 1.02 -0.75 4.34 4.75 2bspA1 ARG 282 HB2 0.07 -0.08 0.09 -0.04 1.90 1.94 2bspA1 ARG 282 HB3 -0.08 -0.00 0.18 -0.04 1.80 1.86 2bspA1 ARG 282 HG2 -0.09 0.10 -0.13 -0.04 1.67 1.52 2bspA1 ARG 282 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 2bspA1 ARG 282 HD2 -0.17 -0.01 -0.07 -0.04 3.22 2.93 2bspA1 ARG 282 HD3 -0.18 0.04 -0.14 -0.04 3.22 2.90 2bspA1 VAL 283 H 0.05 0.69 0.34 -0.55 8.24 8.77 2bspA1 VAL 283 HA 0.05 0.32 1.20 -0.75 4.13 4.95 2bspA1 VAL 283 HB 0.07 -0.04 0.10 -0.04 2.12 2.20 2bspA1 VAL 283 HG13 0.10 0.00 -0.18 -0.04 0.97 0.85 2bspA1 VAL 283 HG23 0.11 0.00 -0.23 -0.04 0.95 0.79 2bspA1 ARG 284 H 0.05 0.71 0.36 -0.55 8.46 9.03 2bspA1 ARG 284 HA -0.17 0.12 0.67 -0.75 4.34 4.20 2bspA1 ARG 284 HB2 0.04 -0.03 0.11 -0.04 1.90 1.99 2bspA1 ARG 284 HB3 -0.27 0.07 -0.06 -0.04 1.80 1.50 2bspA1 PHE 285 H -0.33 0.58 -0.17 -0.55 8.34 7.87 2bspA1 PHE 285 HA -0.03 0.20 0.21 -0.75 4.62 4.25 2bspA1 PHE 285 HB2 -0.06 0.10 -0.48 -0.04 3.15 2.67 2bspA1 PHE 285 HB3 -0.09 -0.02 -0.38 -0.04 3.06 2.53 2bspA1 PHE 285 HD2 -0.04 -0.02 -0.16 -0.04 7.28 7.02 2bspA1 PHE 285 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 2bspA1 PHE 285 HZ -0.03 0.10 -0.17 -0.04 7.32 7.18 2bspA1 GLY 286 H 0.07 0.39 -0.07 -0.55 8.43 8.27 2bspA1 GLY 286 HA2 -0.14 0.24 0.49 -0.51 4.01 4.09 2bspA1 GLY 286 HA3 -0.07 0.09 0.30 -0.51 4.01 3.82 2bspA1 GLN 287 H -0.41 0.25 0.02 -0.55 8.47 7.78 2bspA1 GLN 287 HA -0.34 0.24 0.73 -0.75 4.36 4.23 2bspA1 GLN 287 HB2 -0.92 -0.05 0.18 -0.04 2.15 1.31 2bspA1 GLN 287 HB3 -2.34 -0.05 0.06 -0.04 2.02 -0.35 2bspA1 GLN 287 HG2 -1.15 0.09 -0.00 -0.04 2.40 1.30 2bspA1 GLN 287 HG3 -0.54 0.03 -0.02 -0.04 2.39 1.83 2bspA1 GLN 287 HE21 -0.11 -0.02 -0.01 -0.04 6.97 6.79 2bspA1 GLN 287 HE22 -0.22 0.08 -0.04 -0.04 7.69 7.47 2bspA1 VAL 288 H 0.27 0.30 -0.06 -0.55 8.24 8.20 2bspA1 VAL 288 HA 0.30 0.27 1.08 -0.75 4.13 5.03 2bspA1 VAL 288 HB 0.22 -0.10 0.04 -0.04 2.12 2.24 2bspA1 VAL 288 HG13 0.29 -0.01 -0.21 -0.04 0.97 1.00 2bspA1 VAL 288 HG23 0.15 0.01 -0.22 -0.04 0.95 0.85 2bspA1 HIS 289 H 0.64 0.53 0.41 -0.55 8.41 9.45 2bspA1 HIS 289 HA 0.40 0.26 0.96 -0.75 4.63 5.49 2bspA1 HIS 289 HB2 0.56 -0.01 0.11 -0.04 3.26 3.88 2bspA1 HIS 289 HB3 0.38 -0.11 0.30 -0.04 3.20 3.73 2bspA1 HIS 289 HD2 0.25 0.32 0.08 -0.04 6.97 7.57 2bspA1 HIS 289 HE1 -0.59 0.03 -0.11 -0.04 7.75 7.04 2bspA1 VAL 290 H 0.28 0.68 0.39 -0.55 8.24 9.04 2bspA1 VAL 290 HA 0.09 0.27 1.07 -0.75 4.13 4.80 2bspA1 VAL 290 HB -0.26 -0.08 0.22 -0.04 2.12 1.96 2bspA1 VAL 290 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 2bspA1 VAL 290 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.68 2bspA1 TYR 291 H -0.11 0.69 0.37 -0.55 8.29 8.69 2bspA1 TYR 291 HA 0.03 0.19 0.95 -0.75 4.56 4.97 2bspA1 TYR 291 HB2 -0.06 0.10 0.18 -0.04 3.06 3.24 2bspA1 TYR 291 HB3 -0.24 -0.04 -0.17 -0.04 2.98 2.49 2bspA1 TYR 291 HD2 -0.60 -0.01 -0.14 -0.04 7.15 6.36 2bspA1 TYR 291 HE2 -0.13 0.04 -0.07 -0.04 6.85 6.65 2bspA1 ASN 292 H 0.14 0.53 0.20 -0.55 8.53 8.86 2bspA1 ASN 292 HA 0.02 0.31 0.50 -0.75 4.76 4.83 2bspA1 ASN 292 HB2 -0.62 0.03 -0.05 -0.04 2.88 2.20 2bspA1 ASN 292 HB3 -0.58 -0.02 0.31 -0.04 2.79 2.45 2bspA1 ASN 292 HD21 0.11 0.24 0.10 -0.04 7.03 7.45 2bspA1 ASN 292 HD22 0.09 0.35 0.24 -0.04 7.74 8.37 2bspA1 ASN 293 H 0.15 0.05 -0.10 -0.55 8.53 8.09 2bspA1 ASN 293 HA 0.02 0.20 0.92 -0.75 4.76 5.14 2bspA1 ASN 293 HB2 0.32 -0.07 -0.08 -0.04 2.88 3.01 2bspA1 ASN 293 HB3 0.04 0.15 -0.02 -0.04 2.79 2.91 2bspA1 ASN 293 HD21 0.08 0.24 -0.10 -0.04 7.03 7.21 2bspA1 ASN 293 HD22 0.24 -0.08 -0.24 -0.04 7.74 7.62 2bspA1 TYR 294 H 0.08 0.69 0.33 -0.55 8.29 8.84 2bspA1 TYR 294 HA 0.12 0.23 1.08 -0.75 4.56 5.25 2bspA1 TYR 294 HB2 0.04 -0.03 -0.16 -0.04 3.06 2.87 2bspA1 TYR 294 HB3 0.01 0.02 0.11 -0.04 2.98 3.07 2bspA1 TYR 294 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.09 2bspA1 TYR 294 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.70 2bspA1 TYR 295 H -0.05 0.63 0.41 -0.55 8.29 8.74 2bspA1 TYR 295 HA -0.00 0.29 1.11 -0.75 4.56 5.20 2bspA1 TYR 295 HB2 -0.15 -0.12 0.18 -0.04 3.06 2.93 2bspA1 TYR 295 HB3 -0.01 0.04 0.00 -0.04 2.98 2.97 2bspA1 TYR 295 HD2 -0.07 0.09 -0.10 -0.04 7.15 7.03 2bspA1 TYR 295 HE2 -0.17 0.09 -0.11 -0.04 6.85 6.62 2bspA1 GLU 296 H -0.02 0.78 0.45 -0.55 8.60 9.26 2bspA1 GLU 296 HA -0.19 0.24 0.97 -0.75 4.29 4.56 2bspA1 GLU 296 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2bspA1 GLU 296 HB3 -0.35 -0.02 -0.03 -0.04 1.99 1.55 2bspA1 GLU 296 HG2 -0.06 0.06 -0.00 -0.04 2.34 2.30 2bspA1 GLU 296 HG3 0.06 -0.12 0.19 -0.04 2.34 2.43 2bspA1 GLY 297 H -0.10 0.62 0.44 -0.55 8.43 8.84 2bspA1 GLY 297 HA2 0.07 0.01 0.48 -0.51 4.01 4.06 2bspA1 GLY 297 HA3 0.10 0.07 0.52 -0.51 4.01 4.18 2bspA1 SER 298 H 0.10 0.28 0.28 -0.55 8.46 8.57 2bspA1 SER 298 HA -0.01 0.19 0.84 -0.75 4.49 4.75 2bspA1 SER 298 HB2 0.02 0.14 -0.04 -0.04 3.95 4.03 2bspA1 SER 298 HB3 0.05 -0.03 0.05 -0.04 3.93 3.97 2bspA1 THR 299 H 0.02 0.27 0.15 -0.55 8.28 8.17 2bspA1 THR 299 HA 0.12 0.21 0.54 -0.75 4.39 4.51 2bspA1 THR 299 HB 0.06 0.08 0.10 -0.04 4.32 4.53 2bspA1 THR 299 HG23 0.09 0.05 -0.03 -0.04 1.22 1.28 2bspA1 SER 300 H 0.04 -0.03 -0.27 -0.55 8.46 7.65 2bspA1 SER 300 HA 0.03 0.31 0.80 -0.75 4.49 4.88 2bspA1 SER 300 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2bspA1 SER 300 HB3 0.02 0.05 -0.02 -0.04 3.93 3.93 2bspA1 SER 301 H 0.06 0.20 -0.35 -0.55 8.46 7.82 2bspA1 SER 301 HA 0.04 0.04 0.39 -0.75 4.49 4.21 2bspA1 SER 301 HB2 0.08 -0.02 0.04 -0.04 3.95 4.01 2bspA1 SER 301 HB3 0.08 0.11 -0.19 -0.04 3.93 3.90 2bspA1 SER 302 H 0.02 0.09 0.13 -0.55 8.46 8.15 2bspA1 SER 302 HA -0.00 0.26 0.61 -0.75 4.49 4.60 2bspA1 SER 302 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 2bspA1 SER 302 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 2bspA1 SER 303 H 0.00 -0.13 -0.26 -0.55 8.46 7.53 2bspA1 SER 303 HA -0.19 0.29 0.94 -0.75 4.49 4.77 2bspA1 SER 303 HB2 -0.28 -0.02 -0.07 -0.04 3.95 3.53 2bspA1 SER 303 HB3 -0.07 0.06 -0.06 -0.04 3.93 3.82 2bspA1 TYR 304 H 0.11 -0.03 -0.09 -0.55 8.29 7.73 2bspA1 TYR 304 HA 0.02 0.27 0.70 -0.75 4.56 4.79 2bspA1 TYR 304 HB2 0.06 -0.10 0.11 -0.04 3.06 3.08 2bspA1 TYR 304 HB3 0.04 0.08 -0.15 -0.04 2.98 2.90 2bspA1 TYR 304 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 2bspA1 TYR 304 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.70 2bspA1 PRO 305 HA 0.11 0.06 0.59 -0.51 4.44 4.70 2bspA1 PRO 305 HB2 0.06 0.16 -0.06 -0.04 2.28 2.40 2bspA1 PRO 305 HB3 0.05 0.05 -0.07 -0.04 2.02 2.02 2bspA1 PRO 305 HG2 0.03 0.00 -0.02 -0.04 2.03 2.00 2bspA1 PRO 305 HG3 0.02 0.10 -0.08 -0.04 2.03 2.04 2bspA1 PRO 305 HD2 0.03 0.12 -0.07 -0.04 3.68 3.72 2bspA1 PRO 305 HD3 0.01 0.08 -0.50 -0.04 3.65 3.19 2bspA1 PHE 306 H 0.22 0.24 0.09 -0.55 8.34 8.34 2bspA1 PHE 306 HA -0.01 0.19 0.44 -0.75 4.62 4.48 2bspA1 PHE 306 HB2 -0.00 -0.14 -0.02 -0.04 3.15 2.95 2bspA1 PHE 306 HB3 -0.01 -0.11 -0.20 -0.04 3.06 2.70 2bspA1 PHE 306 HD2 -0.03 0.02 -0.33 -0.04 7.28 6.89 2bspA1 PHE 306 HE2 -0.11 0.06 -0.26 -0.04 7.38 7.02 2bspA1 PHE 306 HZ -0.25 -0.05 -0.17 -0.04 7.32 6.80 2bspA1 SER 307 H -0.62 0.57 0.34 -0.55 8.46 8.20 2bspA1 SER 307 HA -0.04 0.13 0.89 -0.75 4.49 4.73 2bspA1 SER 307 HB2 -0.09 0.02 -0.02 -0.04 3.95 3.81 2bspA1 SER 307 HB3 -0.30 0.04 0.14 -0.04 3.93 3.77 2bspA1 TYR 308 H -0.84 0.48 0.33 -0.55 8.29 7.72 2bspA1 TYR 308 HA -0.38 0.19 0.43 -0.75 4.56 4.05 2bspA1 TYR 308 HB2 -0.17 -0.02 -0.36 -0.04 3.06 2.46 2bspA1 TYR 308 HB3 -0.16 0.19 -0.41 -0.04 2.98 2.56 2bspA1 TYR 308 HD2 -0.10 0.05 -0.58 -0.04 7.15 6.49 2bspA1 TYR 308 HE2 0.06 0.00 -0.25 -0.04 6.85 6.63 2bspA1 ALA 309 H -0.12 0.72 0.17 -0.55 8.40 8.63 2bspA1 ALA 309 HA -0.32 0.13 0.74 -0.75 4.34 4.14 2bspA1 ALA 309 HB3 -0.80 0.00 0.05 -0.04 1.41 0.63 2bspA1 TRP 310 H -0.31 0.22 0.16 -0.55 7.97 7.49 2bspA1 TRP 310 HA 0.02 0.30 0.68 -0.75 4.62 4.85 2bspA1 TRP 310 HB2 -0.01 -0.07 -0.00 -0.04 3.23 3.10 2bspA1 TRP 310 HB3 0.02 0.06 -0.05 -0.04 3.23 3.23 2bspA1 TRP 310 HD1 -0.09 0.26 -0.42 -0.04 7.22 6.94 2bspA1 TRP 310 HE1 0.02 0.03 -0.08 -0.04 10.20 10.13 2bspA1 TRP 310 HE3 -0.02 0.00 -0.12 -0.04 7.59 7.41 2bspA1 TRP 310 HZ2 0.05 -0.02 -0.10 -0.04 7.44 7.32 2bspA1 TRP 310 HZ3 -0.04 -0.10 -0.09 -0.04 7.13 6.85 2bspA1 TRP 310 HH2 -0.01 -0.09 -0.09 -0.04 7.19 6.96 2bspA1 GLY 311 H 0.28 0.76 0.36 -0.55 8.43 9.29 2bspA1 GLY 311 HA2 0.10 0.22 0.91 -0.51 4.01 4.74 2bspA1 GLY 311 HA3 0.34 -0.08 0.41 -0.51 4.01 4.18 2bspA1 ILE 312 H 0.06 0.75 0.29 -0.55 8.25 8.80 2bspA1 ILE 312 HA 0.10 0.08 0.77 -0.75 4.18 4.38 2bspA1 ILE 312 HB 0.01 -0.05 0.28 -0.04 1.89 2.09 2bspA1 ILE 312 HG12 0.06 0.07 -0.10 -0.04 1.49 1.48 2bspA1 ILE 312 HG13 0.07 0.00 -0.13 -0.04 1.21 1.12 2bspA1 ILE 312 HG23 0.05 0.00 -0.05 -0.04 0.93 0.89 2bspA1 ILE 312 HD13 0.18 -0.02 -0.26 -0.04 0.88 0.74 2bspA1 GLY 313 H 0.07 0.47 0.28 -0.55 8.43 8.71 2bspA1 GLY 313 HA2 0.13 0.03 0.57 -0.51 4.01 4.24 2bspA1 GLY 313 HA3 -0.04 0.08 0.30 -0.51 4.01 3.85 2bspA1 LYS 314 H -0.12 0.10 0.09 -0.55 8.42 7.93 2bspA1 LYS 314 HA -0.12 -0.01 0.14 -0.75 4.32 3.57 2bspA1 LYS 314 HB2 -0.15 0.10 0.18 -0.04 1.87 1.96 2bspA1 LYS 314 HB3 -0.40 -0.08 0.14 -0.04 1.79 1.41 2bspA1 LYS 314 HG2 -0.42 0.02 -0.19 -0.04 1.46 0.83 2bspA1 LYS 314 HG3 -0.13 -0.01 0.08 -0.04 1.46 1.35 2bspA1 LYS 314 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.56 2bspA1 LYS 314 HD3 -0.12 -0.01 0.08 -0.04 1.68 1.59 2bspA1 LYS 314 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 2bspA1 LYS 314 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2bspA1 SER 315 H -0.11 0.50 0.21 -0.55 8.46 8.51 2bspA1 SER 315 HA -0.04 0.06 0.43 -0.75 4.49 4.18 2bspA1 SER 315 HB2 -0.49 0.06 -0.23 -0.04 3.95 3.25 2bspA1 SER 315 HB3 0.04 0.04 0.22 -0.04 3.93 4.19 2bspA1 SER 316 H -0.07 0.43 -0.28 -0.55 8.46 8.00 2bspA1 SER 316 HA 0.00 0.01 0.14 -0.75 4.49 3.89 2bspA1 SER 316 HB2 0.05 -0.08 -0.04 -0.04 3.95 3.84 2bspA1 SER 316 HB3 -0.01 0.12 -0.24 -0.04 3.93 3.75 2bspA1 LYS 317 H 0.09 0.49 0.00 -0.55 8.42 8.44 2bspA1 LYS 317 HA 0.21 0.14 0.73 -0.75 4.32 4.65 2bspA1 LYS 317 HB2 0.02 0.07 -0.06 -0.04 1.87 1.86 2bspA1 LYS 317 HB3 0.40 -0.08 0.15 -0.04 1.79 2.22 2bspA1 LYS 317 HG2 0.20 0.13 0.05 -0.04 1.46 1.80 2bspA1 LYS 317 HG3 0.11 0.12 -0.38 -0.04 1.46 1.27 2bspA1 LYS 317 HD2 0.01 0.22 -0.09 -0.04 1.69 1.78 2bspA1 LYS 317 HD3 -0.06 -0.10 -0.05 -0.04 1.68 1.44 2bspA1 LYS 317 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.89 2bspA1 LYS 317 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 2bspA1 ILE 318 H 0.15 0.14 -0.08 -0.55 8.25 7.91 2bspA1 ILE 318 HA 0.29 0.18 0.66 -0.75 4.18 4.56 2bspA1 ILE 318 HB 0.02 -0.05 0.11 -0.04 1.89 1.94 2bspA1 ILE 318 HG12 0.05 0.04 -0.00 -0.04 1.49 1.54 2bspA1 ILE 318 HG13 0.09 -0.07 0.01 -0.04 1.21 1.20 2bspA1 ILE 318 HG23 -0.27 0.00 -0.16 -0.04 0.93 0.47 2bspA1 ILE 318 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2bspA1 TYR 319 H 0.43 0.70 0.36 -0.55 8.29 9.22 2bspA1 TYR 319 HA 0.09 0.10 0.93 -0.75 4.56 4.93 2bspA1 TYR 319 HB2 -0.45 0.09 -0.04 -0.04 3.06 2.62 2bspA1 TYR 319 HB3 -0.26 -0.07 0.20 -0.04 2.98 2.81 2bspA1 TYR 319 HD2 -0.46 -0.00 -0.09 -0.04 7.15 6.56 2bspA1 TYR 319 HE2 -0.54 -0.01 0.01 -0.04 6.85 6.27 2bspA1 ALA 320 H -0.10 0.78 0.32 -0.55 8.40 8.86 2bspA1 ALA 320 HA 0.05 0.37 1.26 -0.75 4.34 5.26 2bspA1 ALA 320 HB3 -0.43 -0.03 0.12 -0.04 1.41 1.02 2bspA1 GLN 321 H 0.17 0.62 0.42 -0.55 8.47 9.12 2bspA1 GLN 321 HA 0.08 0.22 1.18 -0.75 4.36 5.08 2bspA1 GLN 321 HB2 0.17 -0.00 0.09 -0.04 2.15 2.37 2bspA1 GLN 321 HB3 0.09 0.01 -0.02 -0.04 2.02 2.05 2bspA1 GLN 321 HG2 0.17 -0.02 -0.02 -0.04 2.40 2.49 2bspA1 GLN 321 HG3 0.26 -0.02 -0.44 -0.04 2.39 2.15 2bspA1 GLN 321 HE21 -0.04 0.04 -0.05 -0.04 6.97 6.88 2bspA1 GLN 321 HE22 0.10 -0.03 -0.04 -0.04 7.69 7.68 2bspA1 ASN 322 H 0.08 0.61 0.35 -0.55 8.53 9.04 2bspA1 ASN 322 HA 0.10 0.18 0.41 -0.75 4.76 4.69 2bspA1 ASN 322 HB2 0.10 0.06 -0.15 -0.04 2.88 2.85 2bspA1 ASN 322 HB3 0.09 -0.00 0.16 -0.04 2.79 3.00 2bspA1 ASN 322 HD21 0.04 -0.04 0.02 -0.04 7.03 7.00 2bspA1 ASN 322 HD22 0.06 0.52 0.08 -0.04 7.74 8.36 2bspA1 ASN 323 H 0.20 0.07 -0.11 -0.55 8.53 8.14 2bspA1 ASN 323 HA 0.24 0.19 0.92 -0.75 4.76 5.35 2bspA1 ASN 323 HB2 0.47 -0.09 -0.03 -0.04 2.88 3.20 2bspA1 ASN 323 HB3 0.54 0.11 -0.01 -0.04 2.79 3.39 2bspA1 ASN 323 HD21 0.18 0.37 -0.01 -0.04 7.03 7.53 2bspA1 ASN 323 HD22 0.37 -0.11 -0.18 -0.04 7.74 7.78 2bspA1 VAL 324 H 0.29 0.66 0.35 -0.55 8.24 8.99 2bspA1 VAL 324 HA 0.13 0.15 1.07 -0.75 4.13 4.72 2bspA1 VAL 324 HB 0.38 0.00 0.18 -0.04 2.12 2.65 2bspA1 VAL 324 HG13 0.25 -0.02 -0.09 -0.04 0.97 1.06 2bspA1 VAL 324 HG23 0.12 -0.00 -0.09 -0.04 0.95 0.94 2bspA1 ILE 325 H 0.03 0.84 0.41 -0.55 8.25 8.98 2bspA1 ILE 325 HA -0.05 0.27 1.10 -0.75 4.18 4.75 2bspA1 ILE 325 HB -0.16 -0.04 0.16 -0.04 1.89 1.80 2bspA1 ILE 325 HG12 -0.38 0.06 -0.11 -0.04 1.49 1.01 2bspA1 ILE 325 HG13 -0.13 -0.10 -0.42 -0.04 1.21 0.51 2bspA1 ILE 325 HG23 -0.30 -0.01 -0.19 -0.04 0.93 0.39 2bspA1 ILE 325 HD13 -0.56 -0.00 -0.12 -0.04 0.88 0.16 2bspA1 ASP 326 H -0.20 0.85 0.28 -0.55 8.40 8.78 2bspA1 ASP 326 HA -0.05 0.01 0.99 -0.75 4.63 4.82 2bspA1 ASP 326 HB2 -0.04 0.10 0.24 -0.04 2.71 2.97 2bspA1 ASP 326 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 2bspA1 VAL 327 H -0.17 0.20 -0.09 -0.55 8.24 7.63 2bspA1 VAL 327 HA -0.19 0.39 0.82 -0.75 4.13 4.39 2bspA1 VAL 327 HB -0.48 -0.04 0.02 -0.04 2.12 1.58 2bspA1 VAL 327 HG13 -0.36 0.03 -0.24 -0.04 0.97 0.35 2bspA1 VAL 327 HG23 -1.07 -0.02 -0.31 -0.04 0.95 -0.49 2bspA1 PRO 328 HA -0.05 -0.01 0.44 -0.51 4.44 4.31 2bspA1 PRO 328 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.32 2bspA1 PRO 328 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 2bspA1 PRO 328 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 2bspA1 PRO 328 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2bspA1 PRO 328 HD2 -0.06 0.21 0.33 -0.04 3.68 4.12 2bspA1 PRO 328 HD3 -0.06 0.15 -0.01 -0.04 3.65 3.69 2bspA1 GLY 329 H -0.04 0.12 0.19 -0.55 8.43 8.16 2bspA1 GLY 329 HA2 -0.03 0.00 0.34 -0.51 4.01 3.81 2bspA1 GLY 329 HA3 -0.02 0.07 0.40 -0.51 4.01 3.95 2bspA1 LEU 330 H -0.08 0.37 -0.29 -0.55 8.37 7.82 2bspA1 LEU 330 HA -0.03 0.05 0.43 -0.75 4.35 4.04 2bspA1 LEU 330 HB2 -0.14 0.03 -0.05 -0.04 1.64 1.43 2bspA1 LEU 330 HB3 -0.14 -0.07 -0.02 -0.04 1.64 1.37 2bspA1 LEU 330 HG -0.04 0.14 -0.21 -0.04 1.64 1.48 2bspA1 LEU 330 HD13 0.09 0.04 -0.10 -0.04 0.93 0.92 2bspA1 LEU 330 HD23 -0.20 -0.02 -0.22 -0.04 0.89 0.40 2bspA1 SER 331 H -0.03 0.12 0.16 -0.55 8.46 8.16 2bspA1 SER 331 HA -0.04 0.19 0.68 -0.75 4.49 4.57 2bspA1 SER 331 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.94 2bspA1 SER 331 HB3 -0.02 0.13 0.10 -0.04 3.93 4.09 2bspA1 ALA 332 H -0.04 0.18 0.12 -0.55 8.40 8.12 2bspA1 ALA 332 HA -0.07 0.08 0.29 -0.75 4.34 3.89 2bspA1 ALA 332 HB3 -0.04 0.01 0.05 -0.04 1.41 1.38 2bspA1 ALA 333 H -0.04 0.09 -0.12 -0.55 8.40 7.78 2bspA1 ALA 333 HA -0.05 0.08 0.34 -0.75 4.34 3.96 2bspA1 ALA 333 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 2bspA1 LYS 334 H -0.04 0.06 -0.37 -0.55 8.42 7.51 2bspA1 LYS 334 HA -0.05 0.26 0.53 -0.75 4.32 4.31 2bspA1 LYS 334 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.84 2bspA1 LYS 334 HB3 0.03 0.11 0.16 -0.04 1.79 2.05 2bspA1 LYS 334 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.35 2bspA1 LYS 334 HG3 -0.02 -0.11 0.02 -0.04 1.46 1.31 2bspA1 LYS 334 HD2 0.01 0.07 0.05 -0.04 1.69 1.79 2bspA1 LYS 334 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2bspA1 LYS 334 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 2bspA1 LYS 334 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 2bspA1 THR 335 H -0.08 0.32 -0.48 -0.55 8.28 7.48 2bspA1 THR 335 HA -0.01 0.05 0.38 -0.75 4.39 4.06 2bspA1 THR 335 HB -0.43 -0.12 -0.02 -0.04 4.32 3.71 2bspA1 THR 335 HG23 -0.18 0.01 -0.08 -0.04 1.22 0.93 2bspA1 ILE 336 H -0.10 0.34 -0.17 -0.55 8.25 7.77 2bspA1 ILE 336 HA -0.04 0.10 0.90 -0.75 4.18 4.39 2bspA1 ILE 336 HB 0.05 0.09 0.03 -0.04 1.89 2.01 2bspA1 ILE 336 HG12 -0.06 0.05 -0.01 -0.04 1.49 1.43 2bspA1 ILE 336 HG13 -0.09 0.04 -0.40 -0.04 1.21 0.72 2bspA1 ILE 336 HG23 0.03 -0.07 -0.19 -0.04 0.93 0.67 2bspA1 ILE 336 HD13 0.03 -0.03 -0.20 -0.04 0.88 0.65 2bspA1 SER 337 H -0.28 0.57 0.29 -0.55 8.46 8.49 2bspA1 SER 337 HA -0.40 0.21 0.80 -0.75 4.49 4.33 2bspA1 SER 337 HB2 -0.86 0.10 -0.12 -0.04 3.95 3.03 2bspA1 SER 337 HB3 -1.51 -0.10 0.01 -0.04 3.93 2.29 2bspA1 VAL 338 H -0.40 0.23 0.11 -0.55 8.24 7.63 2bspA1 VAL 338 HA -0.21 0.14 1.03 -0.75 4.13 4.34 2bspA1 VAL 338 HB -0.17 -0.02 0.11 -0.04 2.12 2.00 2bspA1 VAL 338 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.80 2bspA1 VAL 338 HG23 -0.10 0.00 -0.11 -0.04 0.95 0.70 2bspA1 PHE 339 H 0.03 0.68 0.26 -0.55 8.34 8.76 2bspA1 PHE 339 HA -0.07 0.15 0.81 -0.75 4.62 4.76 2bspA1 PHE 339 HB2 -0.07 -0.00 0.02 -0.04 3.15 3.06 2bspA1 PHE 339 HB3 -0.06 -0.03 0.06 -0.04 3.06 2.98 2bspA1 PHE 339 HD2 -0.07 0.02 -0.26 -0.04 7.28 6.92 2bspA1 PHE 339 HE2 -0.12 -0.03 -0.10 -0.04 7.38 7.08 2bspA1 PHE 339 HZ -0.13 0.00 -0.13 -0.04 7.32 7.03 2bspA1 SER 340 H 0.11 0.10 0.14 -0.55 8.46 8.27 2bspA1 SER 340 HA 0.01 0.07 0.39 -0.75 4.49 4.20 2bspA1 SER 340 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2bspA1 SER 340 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 2bspA1 GLY 341 H -0.01 0.18 0.16 -0.55 8.43 8.22 2bspA1 GLY 341 HA2 -0.02 0.02 0.35 -0.51 4.01 3.86 2bspA1 GLY 341 HA3 -0.04 0.07 0.63 -0.51 4.01 4.15 2bspA1 GLY 342 H 0.01 0.64 -0.23 -0.55 8.43 8.30 2bspA1 GLY 342 HA2 -0.01 0.03 0.68 -0.51 4.01 4.20 2bspA1 GLY 342 HA3 0.01 0.18 0.19 -0.51 4.01 3.89 2bspA1 THR 343 H 0.01 0.11 0.24 -0.55 8.28 8.10 2bspA1 THR 343 HA 0.00 0.27 0.97 -0.75 4.39 4.88 2bspA1 THR 343 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2bspA1 THR 343 HG23 0.00 0.00 -0.24 -0.04 1.22 0.95 2bspA1 ALA 344 H 0.04 0.14 0.20 -0.55 8.40 8.23 2bspA1 ALA 344 HA 0.05 0.19 0.90 -0.75 4.34 4.72 2bspA1 ALA 344 HB3 0.07 0.02 -0.14 -0.04 1.41 1.32 2bspA1 LEU 345 H 0.06 0.75 0.15 -0.55 8.37 8.78 2bspA1 LEU 345 HA 0.09 0.15 0.55 -0.75 4.35 4.38 2bspA1 LEU 345 HB2 0.08 0.10 -0.16 -0.04 1.64 1.62 2bspA1 LEU 345 HB3 0.05 -0.07 -0.14 -0.04 1.64 1.44 2bspA1 LEU 345 HG 0.04 -0.09 -0.57 -0.04 1.64 0.98 2bspA1 LEU 345 HD13 0.01 0.04 -0.07 -0.04 0.93 0.86 2bspA1 LEU 345 HD23 0.23 -0.03 -0.23 -0.04 0.89 0.81 2bspA1 TYR 346 H 0.09 0.64 0.25 -0.55 8.29 8.72 2bspA1 TYR 346 HA -0.11 0.14 1.06 -0.75 4.56 4.89 2bspA1 TYR 346 HB2 -0.18 0.18 0.17 -0.04 3.06 3.20 2bspA1 TYR 346 HB3 -0.44 0.00 0.31 -0.04 2.98 2.81 2bspA1 TYR 346 HD2 -0.71 -0.01 0.02 -0.04 7.15 6.41 2bspA1 TYR 346 HE2 -0.29 -0.01 -0.03 -0.04 6.85 6.47 2bspA1 ASP 347 H -0.54 0.24 0.20 -0.55 8.40 7.76 2bspA1 ASP 347 HA -0.27 0.38 0.95 -0.75 4.63 4.94 2bspA1 ASP 347 HB2 0.13 0.01 0.06 -0.04 2.71 2.88 2bspA1 ASP 347 HB3 0.09 0.08 -0.09 -0.04 2.70 2.75 2bspA1 SER 348 H -0.17 0.67 0.37 -0.55 8.46 8.78 2bspA1 SER 348 HA -0.17 0.14 0.94 -0.75 4.49 4.65 2bspA1 SER 348 HB2 -0.06 0.01 0.16 -0.04 3.95 4.02 2bspA1 SER 348 HB3 -0.34 0.05 -0.04 -0.04 3.93 3.57 2bspA1 GLY 349 H -0.03 0.24 0.22 -0.55 8.43 8.32 2bspA1 GLY 349 HA2 0.02 0.08 0.38 -0.51 4.01 3.97 2bspA1 GLY 349 HA3 0.04 0.01 0.51 -0.51 4.01 4.06 2bspA1 THR 350 H 0.02 0.06 -0.22 -0.55 8.28 7.60 2bspA1 THR 350 HA 0.10 0.21 0.51 -0.75 4.39 4.45 2bspA1 THR 350 HB 0.01 0.06 0.05 -0.04 4.32 4.41 2bspA1 THR 350 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 2bspA1 LEU 351 H 0.06 0.59 0.41 -0.55 8.37 8.89 2bspA1 LEU 351 HA 0.01 0.24 0.77 -0.75 4.35 4.62 2bspA1 LEU 351 HB2 0.07 0.03 0.22 -0.04 1.64 1.91 2bspA1 LEU 351 HB3 0.04 -0.11 -0.11 -0.04 1.64 1.42 2bspA1 LEU 351 HG 0.05 0.07 -0.14 -0.04 1.64 1.57 2bspA1 LEU 351 HD13 0.04 -0.00 -0.17 -0.04 0.93 0.76 2bspA1 LEU 351 HD23 0.02 0.01 -0.35 -0.04 0.89 0.52 2bspA1 LEU 352 H -0.02 0.82 0.18 -0.55 8.37 8.80 2bspA1 LEU 352 HA -0.06 0.27 1.07 -0.75 4.35 4.87 2bspA1 LEU 352 HB2 -0.10 -0.05 -0.07 -0.04 1.64 1.39 2bspA1 LEU 352 HB3 -0.06 0.03 0.09 -0.04 1.64 1.67 2bspA1 LEU 352 HG -0.07 0.02 -0.27 -0.04 1.64 1.28 2bspA1 LEU 352 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 2bspA1 LEU 352 HD23 -0.08 0.05 -0.31 -0.04 0.89 0.50 2bspA1 ASN 353 H -0.03 0.72 0.32 -0.55 8.53 8.99 2bspA1 ASN 353 HA -0.01 0.01 0.38 -0.75 4.76 4.38 2bspA1 ASN 353 HB2 -0.03 0.16 -0.07 -0.04 2.88 2.90 2bspA1 ASN 353 HB3 -0.02 0.00 0.18 -0.04 2.79 2.91 2bspA1 ASN 353 HD21 -0.09 0.35 -0.07 -0.04 7.03 7.18 2bspA1 ASN 353 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.64 2bspA1 GLY 354 H 0.02 0.06 -0.30 -0.55 8.43 7.66 2bspA1 GLY 354 HA2 0.02 -0.03 0.23 -0.51 4.01 3.72 2bspA1 GLY 354 HA3 0.01 0.14 0.47 -0.51 4.01 4.12 2bspA1 THR 355 H -0.01 0.44 -0.43 -0.55 8.28 7.73 2bspA1 THR 355 HA -0.00 0.15 0.98 -0.75 4.39 4.77 2bspA1 THR 355 HB -0.02 0.05 0.02 -0.04 4.32 4.34 2bspA1 THR 355 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.19 2bspA1 GLN 356 H -0.00 0.13 0.15 -0.55 8.47 8.21 2bspA1 GLN 356 HA 0.00 0.25 0.62 -0.75 4.36 4.48 2bspA1 GLN 356 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 2bspA1 GLN 356 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 2bspA1 GLN 356 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.32 2bspA1 GLN 356 HG3 0.00 0.02 0.10 -0.04 2.39 2.47 2bspA1 GLN 356 HE21 0.00 -0.01 0.03 -0.04 6.97 6.96 2bspA1 GLN 356 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 2bspA1 ILE 357 H -0.01 0.61 0.36 -0.55 8.25 8.65 2bspA1 ILE 357 HA -0.02 0.22 0.87 -0.75 4.18 4.49 2bspA1 ILE 357 HB -0.04 -0.11 -0.01 -0.04 1.89 1.69 2bspA1 ILE 357 HG12 -0.05 0.04 -0.14 -0.04 1.49 1.31 2bspA1 ILE 357 HG13 -0.04 -0.07 -0.18 -0.04 1.21 0.89 2bspA1 ILE 357 HG23 -0.04 0.04 -0.16 -0.04 0.93 0.74 2bspA1 ILE 357 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.58 2bspA1 ASN 358 H -0.03 0.24 0.02 -0.55 8.53 8.21 2bspA1 ASN 358 HA -0.04 0.16 0.88 -0.75 4.76 5.01 2bspA1 ASN 358 HB2 -0.04 0.09 -0.03 -0.04 2.88 2.86 2bspA1 ASN 358 HB3 -0.03 0.02 0.18 -0.04 2.79 2.92 2bspA1 ASN 358 HD21 -0.07 0.05 0.08 -0.04 7.03 7.05 2bspA1 ASN 358 HD22 -0.05 0.04 0.06 -0.04 7.74 7.75 2bspA1 ALA 359 H 0.00 0.20 -0.05 -0.55 8.40 8.01 2bspA1 ALA 359 HA -0.03 0.13 0.28 -0.75 4.34 3.96 2bspA1 ALA 359 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 2bspA1 SER 360 H 0.01 0.05 -0.18 -0.55 8.46 7.80 2bspA1 SER 360 HA 0.02 0.11 0.29 -0.75 4.49 4.16 2bspA1 SER 360 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.80 2bspA1 SER 360 HB3 -0.04 -0.11 0.05 -0.04 3.93 3.78 2bspA1 ALA 361 H -0.03 0.03 -0.20 -0.55 8.40 7.66 2bspA1 ALA 361 HA -0.01 0.15 0.40 -0.75 4.34 4.13 2bspA1 ALA 361 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2bspA1 ALA 362 H -0.02 0.38 -0.22 -0.55 8.40 7.99 2bspA1 ALA 362 HA -0.02 0.03 0.38 -0.75 4.34 3.98 2bspA1 ALA 362 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 2bspA1 ASN 363 H -0.02 0.32 -0.42 -0.55 8.53 7.86 2bspA1 ASN 363 HA -0.04 0.14 0.81 -0.75 4.76 4.92 2bspA1 ASN 363 HB2 -0.02 0.06 0.07 -0.04 2.88 2.95 2bspA1 ASN 363 HB3 -0.04 -0.03 0.10 -0.04 2.79 2.77 2bspA1 ASN 363 HD21 -0.05 0.29 0.16 -0.04 7.03 7.39 2bspA1 ASN 363 HD22 -0.03 0.30 0.05 -0.04 7.74 8.01 2bspA1 GLY 364 H -0.02 0.36 -0.26 -0.55 8.43 7.96 2bspA1 GLY 364 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 2bspA1 GLY 364 HA3 -0.01 0.01 0.39 -0.51 4.01 3.89 2bspA1 LEU 365 H -0.00 0.33 -0.18 -0.55 8.37 7.97 2bspA1 LEU 365 HA 0.00 0.19 0.52 -0.75 4.35 4.31 2bspA1 LEU 365 HB2 0.01 -0.11 -0.11 -0.04 1.64 1.39 2bspA1 LEU 365 HB3 0.02 -0.03 -0.25 -0.04 1.64 1.34 2bspA1 LEU 365 HG -0.01 0.04 -0.27 -0.04 1.64 1.36 2bspA1 LEU 365 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.64 2bspA1 LEU 365 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.56 2bspA1 SER 366 H 0.02 0.68 0.40 -0.55 8.46 9.02 2bspA1 SER 366 HA 0.02 0.08 0.64 -0.75 4.49 4.48 2bspA1 SER 366 HB2 0.03 0.08 0.17 -0.04 3.95 4.18 2bspA1 SER 366 HB3 0.04 0.08 0.17 -0.04 3.93 4.18 2bspA1 SER 367 H 0.04 0.14 0.18 -0.55 8.46 8.27 2bspA1 SER 367 HA 0.07 0.39 0.65 -0.75 4.49 4.85 2bspA1 SER 367 HB2 0.15 -0.04 0.19 -0.04 3.95 4.21 2bspA1 SER 367 HB3 0.03 0.01 0.11 -0.04 3.93 4.03 2bspA1 SER 368 H 0.06 0.06 -0.18 -0.55 8.46 7.86 2bspA1 SER 368 HA 0.06 0.07 0.66 -0.75 4.49 4.53 2bspA1 SER 368 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 2bspA1 SER 368 HB3 0.05 -0.01 0.15 -0.04 3.93 4.07 2bspA1 VAL 369 H 0.10 0.22 0.15 -0.55 8.24 8.16 2bspA1 VAL 369 HA 0.17 0.25 0.75 -0.75 4.13 4.54 2bspA1 VAL 369 HB 0.45 0.05 0.05 -0.04 2.12 2.63 2bspA1 VAL 369 HG13 0.19 0.05 -0.32 -0.04 0.97 0.85 2bspA1 VAL 369 HG23 0.13 0.00 -0.06 -0.04 0.95 0.98 2bspA1 GLY 370 H 0.12 -0.01 -0.10 -0.55 8.43 7.89 2bspA1 GLY 370 HA2 0.11 -0.02 0.24 -0.51 4.01 3.83 2bspA1 GLY 370 HA3 0.16 0.14 0.30 -0.51 4.01 4.11 2bspA1 TRP 371 H 0.18 0.16 -0.21 -0.55 7.97 7.54 2bspA1 TRP 371 HA -0.01 0.11 0.52 -0.75 4.62 4.48 2bspA1 TRP 371 HB2 0.04 -0.02 0.05 -0.04 3.23 3.27 2bspA1 TRP 371 HB3 0.05 0.13 -0.24 -0.04 3.23 3.13 2bspA1 TRP 371 HD1 0.08 0.18 -0.25 -0.04 7.22 7.19 2bspA1 TRP 371 HE1 0.15 0.40 -0.03 -0.04 10.20 10.69 2bspA1 TRP 371 HE3 0.07 0.08 -0.29 -0.04 7.59 7.41 2bspA1 TRP 371 HZ2 0.23 0.07 -0.32 -0.04 7.44 7.37 2bspA1 TRP 371 HZ3 -0.09 -0.12 -0.09 -0.04 7.13 6.79 2bspA1 TRP 371 HH2 0.32 -0.06 -0.24 -0.04 7.19 7.17 2bspA1 THR 372 H -0.03 0.30 0.11 -0.55 8.28 8.11 2bspA1 THR 372 HA -1.34 0.17 0.55 -0.75 4.39 3.02 2bspA1 THR 372 HB -0.58 0.05 0.08 -0.04 4.32 3.83 2bspA1 THR 372 HG23 -0.22 -0.01 -0.13 -0.04 1.22 0.82 2bspA1 PRO 373 HA -0.17 0.01 0.49 -0.51 4.44 4.26 2bspA1 PRO 373 HB2 -0.54 0.05 -0.10 -0.04 2.28 1.65 2bspA1 PRO 373 HB3 -0.53 0.02 0.03 -0.04 2.02 1.50 2bspA1 PRO 373 HG2 -1.64 0.03 0.01 -0.04 2.03 0.39 2bspA1 PRO 373 HG3 -1.62 0.06 0.02 -0.04 2.03 0.45 2bspA1 PRO 373 HD2 -1.51 0.10 0.14 -0.04 3.68 2.37 2bspA1 PRO 373 HD3 -2.70 0.16 0.07 -0.04 3.65 1.14 2bspA1 SER 374 H -0.27 0.07 0.20 -0.55 8.46 7.91 2bspA1 SER 374 HA -0.14 0.21 0.80 -0.75 4.49 4.60 2bspA1 SER 374 HB2 -0.09 0.01 0.05 -0.04 3.95 3.88 2bspA1 SER 374 HB3 -0.07 0.04 0.03 -0.04 3.93 3.89 2bspA1 LEU 375 H -0.34 -0.02 -0.01 -0.55 8.37 7.46 2bspA1 LEU 375 HA -0.18 0.27 0.95 -0.75 4.35 4.64 2bspA1 LEU 375 HB2 -0.29 -0.15 -0.10 -0.04 1.64 1.06 2bspA1 LEU 375 HB3 -0.08 0.07 -0.26 -0.04 1.64 1.33 2bspA1 LEU 375 HG -0.15 -0.11 -0.21 -0.04 1.64 1.13 2bspA1 LEU 375 HD13 0.07 -0.00 -0.22 -0.04 0.93 0.74 2bspA1 LEU 375 HD23 -0.06 0.05 -0.08 -0.04 0.89 0.76 2bspA1 HIS 376 H -0.34 0.37 0.15 -0.55 8.41 8.04 2bspA1 HIS 376 HA 0.02 -0.12 0.64 -0.75 4.63 4.41 2bspA1 HIS 376 HB2 -0.19 -0.01 0.01 -0.04 3.26 3.04 2bspA1 HIS 376 HB3 0.03 0.01 -0.23 -0.04 3.20 2.97 2bspA1 HIS 376 HD2 -0.21 -0.01 -0.45 -0.04 6.97 6.26 2bspA1 HIS 376 HE1 -0.10 -0.08 -0.09 -0.04 7.75 7.44 2bspA1 GLY 377 H 0.12 0.02 0.05 -0.55 8.43 8.08 2bspA1 GLY 377 HA2 0.03 0.12 0.54 -0.51 4.01 4.19 2bspA1 GLY 377 HA3 0.09 -0.00 0.29 -0.51 4.01 3.88 2bspA1 SER 378 H 0.10 0.08 0.08 -0.55 8.46 8.17 2bspA1 SER 378 HA 0.09 0.08 0.39 -0.75 4.49 4.30 2bspA1 SER 378 HB2 0.11 -0.01 0.02 -0.04 3.95 4.02 2bspA1 SER 378 HB3 0.08 0.04 -0.04 -0.04 3.93 3.97 2bspA1 ILE 379 H 0.04 0.14 0.12 -0.55 8.25 8.00 2bspA1 ILE 379 HA 0.11 0.12 0.80 -0.75 4.18 4.46 2bspA1 ILE 379 HB -0.06 -0.04 0.09 -0.04 1.89 1.85 2bspA1 ILE 379 HG12 -0.73 0.01 -0.12 -0.04 1.49 0.61 2bspA1 ILE 379 HG13 -0.30 0.11 -0.15 -0.04 1.21 0.83 2bspA1 ILE 379 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 2bspA1 ILE 379 HD13 -0.51 -0.01 -0.06 -0.04 0.88 0.25 2bspA1 ASP 380 H 0.19 0.16 0.11 -0.55 8.40 8.32 2bspA1 ASP 380 HA 0.11 0.08 0.51 -0.75 4.63 4.58 2bspA1 ASP 380 HB2 0.14 0.00 -0.01 -0.04 2.71 2.81 2bspA1 ASP 380 HB3 0.13 -0.01 -0.03 -0.04 2.70 2.75 2bspA1 ALA 381 H 0.07 0.11 0.15 -0.55 8.40 8.18 2bspA1 ALA 381 HA 0.05 0.13 0.49 -0.75 4.34 4.25 2bspA1 ALA 381 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2bspA1 SER 382 H 0.05 0.17 0.20 -0.55 8.46 8.33 2bspA1 SER 382 HA 0.07 0.16 0.29 -0.75 4.49 4.26 2bspA1 SER 382 HB2 0.05 -0.05 0.10 -0.04 3.95 4.01 2bspA1 SER 382 HB3 0.07 0.03 0.02 -0.04 3.93 4.00 2bspA1 ALA 383 H 0.04 0.06 -0.26 -0.55 8.40 7.69 2bspA1 ALA 383 HA 0.03 0.08 0.37 -0.75 4.34 4.06 2bspA1 ALA 383 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2bspA1 ASN 384 H 0.05 0.44 -0.36 -0.55 8.53 8.11 2bspA1 ASN 384 HA 0.02 0.18 0.86 -0.75 4.76 5.07 2bspA1 ASN 384 HB2 0.06 0.03 0.04 -0.04 2.88 2.97 2bspA1 ASN 384 HB3 0.05 0.00 0.10 -0.04 2.79 2.91 2bspA1 ASN 384 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2bspA1 ASN 384 HD22 0.05 -0.05 0.01 -0.04 7.74 7.71 2bspA1 VAL 385 H 0.05 0.40 -0.15 -0.55 8.24 7.99 2bspA1 VAL 385 HA 0.08 0.06 0.37 -0.75 4.13 3.88 2bspA1 VAL 385 HB 0.08 0.06 0.10 -0.04 2.12 2.32 2bspA1 VAL 385 HG13 0.10 0.03 -0.29 -0.04 0.97 0.76 2bspA1 VAL 385 HG23 0.07 0.09 -0.02 -0.04 0.95 1.05 2bspA1 LYS 386 H -0.06 0.18 -0.13 -0.55 8.42 7.85 2bspA1 LYS 386 HA -0.61 0.06 0.30 -0.75 4.32 3.32 2bspA1 LYS 386 HB2 -0.31 -0.00 0.05 -0.04 1.87 1.57 2bspA1 LYS 386 HB3 -0.18 0.01 0.03 -0.04 1.79 1.61 2bspA1 LYS 386 HG2 -0.35 0.04 -0.24 -0.04 1.46 0.87 2bspA1 LYS 386 HG3 -1.24 -0.00 -0.02 -0.04 1.46 0.16 2bspA1 LYS 386 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 2bspA1 LYS 386 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.50 2bspA1 LYS 386 HE2 -0.08 0.03 -0.07 -0.04 2.99 2.83 2bspA1 LYS 386 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 2bspA1 SER 387 H -0.07 0.11 -0.27 -0.55 8.46 7.68 2bspA1 SER 387 HA -0.07 0.06 0.41 -0.75 4.49 4.13 2bspA1 SER 387 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 2bspA1 SER 387 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2bspA1 ASN 388 H 0.02 0.45 -0.12 -0.55 8.53 8.34 2bspA1 ASN 388 HA 0.07 0.04 0.38 -0.75 4.76 4.49 2bspA1 ASN 388 HB2 0.14 0.06 0.18 -0.04 2.88 3.22 2bspA1 ASN 388 HB3 0.20 -0.01 0.01 -0.04 2.79 2.95 2bspA1 ASN 388 HD21 0.11 -0.07 -0.02 -0.04 7.03 7.00 2bspA1 ASN 388 HD22 0.20 -0.04 -0.05 -0.04 7.74 7.81 2bspA1 VAL 389 H 0.04 0.65 -0.04 -0.55 8.24 8.34 2bspA1 VAL 389 HA 0.12 0.05 0.41 -0.75 4.13 3.96 2bspA1 VAL 389 HB 0.00 0.02 0.07 -0.04 2.12 2.18 2bspA1 VAL 389 HG13 0.06 0.01 -0.28 -0.04 0.97 0.72 2bspA1 VAL 389 HG23 0.10 -0.01 0.02 -0.04 0.95 1.02 2bspA1 ILE 390 H -0.09 0.58 -0.02 -0.55 8.25 8.17 2bspA1 ILE 390 HA -0.12 0.01 0.37 -0.75 4.18 3.68 2bspA1 ILE 390 HB -0.10 0.08 0.14 -0.04 1.89 1.97 2bspA1 ILE 390 HG12 -0.05 -0.03 0.01 -0.04 1.49 1.38 2bspA1 ILE 390 HG13 -0.20 -0.01 0.07 -0.04 1.21 1.03 2bspA1 ILE 390 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2bspA1 ILE 390 HD13 -0.12 -0.03 -0.05 -0.04 0.88 0.63 2bspA1 ASN 391 H -0.02 0.43 -0.25 -0.55 8.53 8.15 2bspA1 ASN 391 HA -0.02 0.05 0.49 -0.75 4.76 4.53 2bspA1 ASN 391 HB2 0.01 0.15 0.12 -0.04 2.88 3.12 2bspA1 ASN 391 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 2bspA1 ASN 391 HD21 -0.01 -0.13 0.01 -0.04 7.03 6.86 2bspA1 ASN 391 HD22 -0.00 0.13 0.00 -0.04 7.74 7.83 2bspA1 GLN 392 H 0.06 0.27 -0.16 -0.55 8.47 8.09 2bspA1 GLN 392 HA 0.06 0.21 1.06 -0.75 4.36 4.93 2bspA1 GLN 392 HB2 0.21 0.12 0.09 -0.04 2.15 2.53 2bspA1 GLN 392 HB3 0.05 -0.10 0.04 -0.04 2.02 1.97 2bspA1 GLN 392 HG2 0.01 0.02 -0.03 -0.04 2.40 2.36 2bspA1 GLN 392 HG3 0.05 -0.02 -0.15 -0.04 2.39 2.23 2bspA1 GLN 392 HE21 0.07 -0.09 -0.01 -0.04 6.97 6.89 2bspA1 GLN 392 HE22 0.07 0.03 0.02 -0.04 7.69 7.77 2bspA1 ALA 393 H 0.05 0.55 0.13 -0.55 8.40 8.58 2bspA1 ALA 393 HA 0.06 0.11 0.75 -0.75 4.34 4.51 2bspA1 ALA 393 HB3 -0.00 -0.00 -0.04 -0.04 1.41 1.33 2bspA1 GLY 394 H 0.01 0.55 0.22 -0.55 8.43 8.67 2bspA1 GLY 394 HA2 0.09 -0.05 0.21 -0.51 4.01 3.75 2bspA1 GLY 394 HA3 0.15 0.21 0.73 -0.51 4.01 4.58 2bspA1 ALA 395 H 0.01 -0.01 -0.17 -0.55 8.40 7.69 2bspA1 ALA 395 HA 0.01 0.25 0.60 -0.75 4.34 4.45 2bspA1 ALA 395 HB3 -0.08 0.00 -0.19 -0.04 1.41 1.11 2bspA1 GLY 396 H -0.03 0.16 0.21 -0.55 8.43 8.22 2bspA1 GLY 396 HA2 -0.03 0.05 0.44 -0.51 4.01 3.96 2bspA1 GLY 396 HA3 -0.01 0.16 0.56 -0.51 4.01 4.20 2bspA1 LYS 397 H -0.00 0.17 -0.22 -0.55 8.42 7.82 2bspA1 LYS 397 HA -0.02 0.10 0.61 -0.75 4.32 4.25 2bspA1 LYS 397 HB2 0.04 0.04 0.03 -0.04 1.87 1.93 2bspA1 LYS 397 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.77 2bspA1 LYS 397 HG2 0.04 -0.05 -0.39 -0.04 1.46 1.01 2bspA1 LYS 397 HG3 0.10 0.13 -0.46 -0.04 1.46 1.20 2bspA1 LYS 397 HD2 0.02 0.15 -0.00 -0.04 1.69 1.82 2bspA1 LYS 397 HD3 0.00 -0.10 -0.03 -0.04 1.68 1.51 2bspA1 LYS 397 HE2 -0.00 -0.09 -0.06 -0.04 2.99 2.79 2bspA1 LYS 397 HE3 0.02 -0.07 -0.16 -0.04 2.99 2.74 2bspA1 LEU 398 H -0.11 0.01 0.03 -0.55 8.37 7.76 2bspA1 LEU 398 HA -0.11 0.20 0.80 -0.75 4.35 4.48 2bspA1 LEU 398 HB2 -0.14 0.02 0.03 -0.04 1.64 1.50 2bspA1 LEU 398 HB3 -0.17 0.02 0.13 -0.04 1.64 1.57 2bspA1 LEU 398 HG -0.49 -0.06 -0.02 -0.04 1.64 1.03 2bspA1 LEU 398 HD13 -0.29 -0.00 -0.02 -0.04 0.93 0.57 2bspA1 LEU 398 HD23 -0.74 0.02 -0.07 -0.04 0.89 0.07 2bspA1 ASN 399 H -0.05 0.30 0.05 -0.55 8.53 8.28 2bspA1 ASN 399 HA -0.02 0.26 0.26 -0.75 4.76 4.51 2bspA1 ASN 399 HB2 -0.02 -0.20 0.16 -0.04 2.88 2.78 2bspA1 ASN 399 HB3 -0.03 0.37 -0.10 -0.04 2.79 2.99 2bspA1 ASN 399 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 2bspA1 ASN 399 HD22 -0.02 -0.09 0.02 -0.04 7.74 7.61