============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 9 0.840 -4.608 29.069 48.980 -99.200 -91.000 TRP 17 1.040 -24.056 40.751 44.934 -99.200 -91.000 TRP6 17 1.020 -25.290 42.000 43.342 -99.200 -91.000 HIS 28 0.900 5.305 43.308 59.935 -99.200 -91.000 TYR 41 0.840 -9.508 36.916 44.480 -99.200 -91.000 PHE 50 1.000 -9.589 54.932 55.511 -99.200 -91.000 PHE 58 1.000 11.016 48.469 62.834 -99.200 -91.000 TRP 66 1.040 19.452 50.602 63.759 -99.200 -91.000 TRP6 66 1.020 17.525 51.974 63.641 -99.200 -91.000 PHE 78 1.000 10.744 50.927 57.775 -99.200 -91.000 TYR 79 0.840 7.454 43.238 54.866 -99.200 -91.000 TYR 93 0.840 -7.816 58.110 52.168 -99.200 -91.000 TYR 103 0.840 -19.133 47.408 63.361 -99.200 -91.000 HIS 117 0.900 -12.107 59.933 53.737 -99.200 -91.000 TYR 121 0.840 -17.974 48.535 56.296 -99.200 -91.000 PHE 126 1.000 -12.408 46.239 62.665 -99.200 -91.000 PHE 149 1.000 2.370 52.603 71.835 -99.200 -91.000 PHE 158 1.000 6.133 52.462 77.437 -99.200 -91.000 TYR 162 0.840 12.413 53.596 61.775 -99.200 -91.000 TYR 187 0.840 9.679 37.079 70.605 -99.200 -91.000 PHE 196 1.000 19.355 48.143 75.128 -99.200 -91.000 TYR 216 0.840 6.525 31.150 72.843 -99.200 -91.000 TYR 217 0.840 12.702 27.724 72.931 -99.200 -91.000 HIS 232 0.900 28.076 35.257 75.348 -99.200 -91.000 PHE 238 1.000 16.234 35.184 84.277 -99.200 -91.000 TYR 261 0.840 18.977 45.117 90.051 -99.200 -91.000 PHE 272 1.000 4.268 44.038 72.110 -99.200 -91.000 PHE 286 1.000 -9.039 33.807 73.146 -99.200 -91.000 PHE 291 1.000 -11.719 43.274 66.381 -99.200 -91.000 TYR 305 0.840 -13.851 38.301 55.898 -99.200 -91.000 TYR 314 0.840 -8.126 24.924 65.859 -99.200 -91.000 TYR 323 0.840 -3.266 37.724 70.872 -99.200 -91.000 HIS 339 0.900 -6.767 33.827 48.157 -99.200 -91.000 TYR 360 0.840 25.378 37.380 73.644 -99.200 -91.000 HIS 363 0.900 22.589 29.616 65.983 -99.200 -91.000 PHE 379 1.000 -3.619 19.031 75.695 -99.200 -91.000 TYR 386 0.840 19.412 9.923 71.219 -99.200 -91.000 PHE 394 1.000 31.765 8.412 59.331 -99.200 -91.000 HIS 397 0.900 37.795 19.694 59.195 -99.200 -91.000 PHE 400 1.000 25.464 20.957 64.154 -99.200 -91.000 TYR 408 0.840 5.413 10.820 74.134 -99.200 -91.000 HIS 431 0.900 10.480 25.338 58.764 -99.200 -91.000 PHE 433 1.000 10.123 17.253 65.441 -99.200 -91.000 PHE 452 1.000 18.746 13.489 54.346 -99.200 -91.000 PHE 453 1.000 23.752 7.423 56.655 -99.200 -91.000 HIS 456 0.900 29.314 14.133 52.281 -99.200 -91.000 PHE 457 1.000 23.734 17.016 53.196 -99.200 -91.000 TYR 461 0.840 20.057 2.845 63.773 -99.200 -91.000 TYR 463 0.840 19.101 15.752 65.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bcpA1 GLY -16 HA2 0.06 -0.04 0.17 -0.51 4.01 3.68 2bcpA1 GLY -16 HA3 0.04 -0.04 0.18 -0.51 4.01 3.68 2bcpA1 GLN -15 H 0.06 0.18 0.00 -0.55 8.47 8.16 2bcpA1 GLN -15 HA -0.02 0.13 0.62 -0.75 4.36 4.34 2bcpA1 GLN -15 HB2 -0.13 -0.08 0.05 -0.04 2.15 1.95 2bcpA1 GLN -15 HB3 -0.08 -0.04 0.01 -0.04 2.02 1.87 2bcpA1 GLN -15 HG2 -0.06 -0.00 0.01 -0.04 2.40 2.31 2bcpA1 GLN -15 HG3 -0.04 0.38 -0.66 -0.04 2.39 2.03 2bcpA1 GLN -15 HE21 -0.11 -0.09 -0.07 -0.04 6.97 6.66 2bcpA1 GLN -15 HE22 -0.05 0.13 -0.15 -0.04 7.69 7.57 2bcpA1 GLN -14 H 0.00 0.32 0.07 -0.55 8.47 8.32 2bcpA1 GLN -14 HA 0.02 0.07 0.73 -0.75 4.36 4.43 2bcpA1 GLN -14 HB2 0.04 -0.00 -0.10 -0.04 2.15 2.05 2bcpA1 GLN -14 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 2bcpA1 GLN -14 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 2bcpA1 GLN -14 HG3 0.01 0.17 -0.21 -0.04 2.39 2.32 2bcpA1 GLN -14 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 2bcpA1 GLN -14 HE22 0.01 0.35 0.08 -0.04 7.69 8.09 2bcpA1 MET -13 H 0.01 0.13 0.06 -0.55 8.47 8.12 2bcpA1 MET -13 HA -0.00 0.23 0.92 -0.75 4.52 4.91 2bcpA1 MET -13 HB2 -0.00 -0.08 0.11 -0.04 2.15 2.14 2bcpA1 MET -13 HB3 -0.00 -0.03 -0.12 -0.04 2.03 1.83 2bcpA1 MET -13 HG2 0.01 -0.08 -0.08 -0.04 2.63 2.44 2bcpA1 MET -13 HG3 0.01 0.31 -0.25 -0.04 2.56 2.59 2bcpA1 MET -13 HE3 0.01 -0.03 -0.52 -0.04 2.10 1.52 2bcpA1 GLY -12 H -0.00 0.08 0.00 -0.55 8.43 7.96 2bcpA1 GLY -12 HA2 -0.01 0.24 0.89 -0.51 4.01 4.63 2bcpA1 GLY -12 HA3 -0.01 -0.02 0.40 -0.51 4.01 3.87 2bcpA1 ARG -11 H -0.02 0.10 0.17 -0.55 8.46 8.16 2bcpA1 ARG -11 HA -0.01 0.10 0.56 -0.75 4.34 4.24 2bcpA1 ARG -11 HB2 -0.03 -0.07 0.16 -0.04 1.90 1.92 2bcpA1 ARG -11 HB3 -0.05 0.05 0.12 -0.04 1.80 1.88 2bcpA1 ARG -11 HG2 -0.05 0.65 0.24 -0.04 1.67 2.47 2bcpA1 ARG -11 HG3 -0.04 -0.14 0.15 -0.04 1.67 1.60 2bcpA1 ARG -11 HD2 -0.06 -0.09 0.07 -0.04 3.22 3.09 2bcpA1 ARG -11 HD3 -0.12 0.01 0.15 -0.04 3.22 3.22 2bcpA1 THR -10 H 0.08 0.11 0.16 -0.55 8.28 8.08 2bcpA1 THR -10 HA 0.03 0.13 0.51 -0.75 4.39 4.30 2bcpA1 THR -10 HB 0.24 -0.10 0.17 -0.04 4.32 4.58 2bcpA1 THR -10 HG23 0.18 0.04 0.02 -0.04 1.22 1.42 2bcpA1 LEU -9 H -0.17 0.11 0.13 -0.55 8.37 7.88 2bcpA1 LEU -9 HA -0.13 0.24 0.56 -0.75 4.35 4.27 2bcpA1 LEU -9 HB2 -0.23 0.06 0.11 -0.04 1.64 1.54 2bcpA1 LEU -9 HB3 -0.19 -0.00 0.07 -0.04 1.64 1.48 2bcpA1 LEU -9 HG -0.93 0.05 -0.21 -0.04 1.64 0.51 2bcpA1 LEU -9 HD13 -0.24 0.00 -0.02 -0.04 0.93 0.63 2bcpA1 LEU -9 HD23 -0.42 -0.05 0.06 -0.04 0.89 0.45 2bcpA1 TYR -8 H -0.09 -0.06 -0.26 -0.55 8.29 7.33 2bcpA1 TYR -8 HA -0.12 0.19 0.57 -0.75 4.56 4.45 2bcpA1 TYR -8 HB2 -1.09 -0.01 -0.09 -0.04 3.06 1.83 2bcpA1 TYR -8 HB3 -0.39 0.07 -0.05 -0.04 2.98 2.57 2bcpA1 TYR -8 HD2 -0.11 0.02 -0.04 -0.04 7.15 6.99 2bcpA1 TYR -8 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 2bcpA1 ASP -7 H 0.09 -0.04 -0.30 -0.55 8.40 7.59 2bcpA1 ASP -7 HA 0.04 -0.01 0.28 -0.75 4.63 4.18 2bcpA1 ASP -7 HB2 -0.05 -0.13 0.10 -0.04 2.71 2.59 2bcpA1 ASP -7 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 2bcpA1 ASP -6 H 0.24 0.05 0.15 -0.55 8.40 8.29 2bcpA1 ASP -6 HA 0.05 0.10 0.76 -0.75 4.63 4.79 2bcpA1 ASP -6 HB2 0.11 0.10 0.08 -0.04 2.71 2.95 2bcpA1 ASP -6 HB3 0.17 -0.03 -0.00 -0.04 2.70 2.81 2bcpA1 ASP -5 H 0.03 0.10 0.12 -0.55 8.40 8.11 2bcpA1 ASP -5 HA 0.03 0.08 0.46 -0.75 4.63 4.44 2bcpA1 ASP -5 HB2 0.02 -0.05 0.13 -0.04 2.71 2.76 2bcpA1 ASP -5 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 2bcpA1 ASP -4 H 0.07 0.17 0.18 -0.55 8.40 8.26 2bcpA1 ASP -4 HA 0.06 0.02 0.42 -0.75 4.63 4.38 2bcpA1 ASP -4 HB2 0.05 0.00 0.03 -0.04 2.71 2.75 2bcpA1 ASP -4 HB3 0.12 0.09 0.14 -0.04 2.70 3.02 2bcpA1 LYS -3 H 0.01 0.15 0.22 -0.55 8.42 8.25 2bcpA1 LYS -3 HA -0.01 0.12 0.60 -0.75 4.32 4.27 2bcpA1 LYS -3 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.88 2bcpA1 LYS -3 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 2bcpA1 LYS -3 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 2bcpA1 LYS -3 HG3 0.01 0.27 0.16 -0.04 1.46 1.86 2bcpA1 LYS -3 HD2 0.01 -0.04 0.17 -0.04 1.69 1.78 2bcpA1 LYS -3 HD3 -0.01 -0.09 0.08 -0.04 1.68 1.62 2bcpA1 LYS -3 HE2 0.02 0.05 0.04 -0.04 2.99 3.06 2bcpA1 LYS -3 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 2bcpA1 ASP -2 H -0.04 0.10 0.00 -0.55 8.40 7.92 2bcpA1 ASP -2 HA -0.12 0.23 0.72 -0.75 4.63 4.71 2bcpA1 ASP -2 HB2 -0.09 -0.05 0.11 -0.04 2.71 2.65 2bcpA1 ASP -2 HB3 -0.17 -0.00 0.13 -0.04 2.70 2.62 2bcpA1 ARG -1 H -0.08 0.26 -0.07 -0.55 8.46 8.02 2bcpA1 ARG -1 HA -0.11 0.11 0.86 -0.75 4.34 4.45 2bcpA1 ARG -1 HB2 0.03 0.09 0.06 -0.04 1.90 2.03 2bcpA1 ARG -1 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.71 2bcpA1 ARG -1 HG2 -0.00 -0.17 -0.03 -0.04 1.67 1.42 2bcpA1 ARG -1 HG3 0.02 0.13 -0.15 -0.04 1.67 1.63 2bcpA1 ARG -1 HD2 0.04 0.02 0.01 -0.04 3.22 3.26 2bcpA1 ARG -1 HD3 -0.00 0.15 0.02 -0.04 3.22 3.36 2bcpA1 TRP 0 H 0.13 0.08 0.12 -0.55 7.97 7.74 2bcpA1 TRP 0 HA 0.01 0.06 0.44 -0.75 4.62 4.37 2bcpA1 TRP 0 HB2 0.01 -0.01 0.04 -0.04 3.23 3.23 2bcpA1 TRP 0 HB3 0.01 0.04 -0.02 -0.04 3.23 3.22 2bcpA1 TRP 0 HD1 0.01 -0.00 0.05 -0.04 7.22 7.24 2bcpA1 TRP 0 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 2bcpA1 TRP 0 HE3 0.01 0.00 0.05 -0.04 7.59 7.61 2bcpA1 TRP 0 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.39 2bcpA1 TRP 0 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 2bcpA1 TRP 0 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 2bcpA1 GLY 1 H 0.31 0.09 0.15 -0.55 8.43 8.44 2bcpA1 GLY 1 HA2 0.10 0.21 0.80 -0.51 4.01 4.62 2bcpA1 GLY 1 HA3 0.12 0.04 0.43 -0.51 4.01 4.08 2bcpA1 SER 2 H 0.07 0.28 0.14 -0.55 8.46 8.40 2bcpA1 SER 2 HA 0.06 0.09 0.67 -0.75 4.49 4.55 2bcpA1 SER 2 HB2 0.03 0.08 0.03 -0.04 3.95 4.05 2bcpA1 SER 2 HB3 0.05 -0.07 -0.07 -0.04 3.93 3.80 2bcpA1 LYS 3 H 0.04 0.13 0.24 -0.55 8.42 8.28 2bcpA1 LYS 3 HA 0.04 0.10 0.86 -0.75 4.32 4.57 2bcpA1 LYS 3 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 2bcpA1 LYS 3 HB3 0.05 -0.14 0.21 -0.04 1.79 1.87 2bcpA1 LYS 3 HG2 0.09 0.01 -0.17 -0.04 1.46 1.34 2bcpA1 LYS 3 HG3 0.06 0.03 0.04 -0.04 1.46 1.54 2bcpA1 LYS 3 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 2bcpA1 LYS 3 HD3 0.06 0.01 -0.24 -0.04 1.68 1.47 2bcpA1 LYS 3 HE2 0.12 0.06 -0.01 -0.04 2.99 3.12 2bcpA1 LYS 3 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 2bcpA1 ILE 4 H 0.03 0.67 0.26 -0.55 8.25 8.67 2bcpA1 ILE 4 HA 0.04 0.23 1.14 -0.75 4.18 4.84 2bcpA1 ILE 4 HB -0.01 -0.02 0.00 -0.04 1.89 1.83 2bcpA1 ILE 4 HG12 -0.01 -0.01 -0.23 -0.04 1.49 1.20 2bcpA1 ILE 4 HG13 0.01 -0.01 -0.49 -0.04 1.21 0.67 2bcpA1 ILE 4 HG23 -0.05 -0.02 -0.29 -0.04 0.93 0.52 2bcpA1 ILE 4 HD13 -0.08 0.03 -0.23 -0.04 0.88 0.57 2bcpA1 VAL 5 H -0.01 0.62 0.39 -0.55 8.24 8.69 2bcpA1 VAL 5 HA 0.07 0.29 1.04 -0.75 4.13 4.77 2bcpA1 VAL 5 HB -0.11 -0.03 0.12 -0.04 2.12 2.06 2bcpA1 VAL 5 HG13 0.14 -0.03 -0.23 -0.04 0.97 0.81 2bcpA1 VAL 5 HG23 0.19 0.00 -0.13 -0.04 0.95 0.96 2bcpA1 VAL 6 H 0.06 0.71 0.39 -0.55 8.24 8.86 2bcpA1 VAL 6 HA -0.05 0.23 1.06 -0.75 4.13 4.62 2bcpA1 VAL 6 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 2bcpA1 VAL 6 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 2bcpA1 VAL 6 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.70 2bcpA1 VAL 7 H -0.05 0.63 0.31 -0.55 8.24 8.58 2bcpA1 VAL 7 HA 0.13 0.16 0.95 -0.75 4.13 4.61 2bcpA1 VAL 7 HB 0.13 -0.16 0.26 -0.04 2.12 2.30 2bcpA1 VAL 7 HG13 0.14 -0.01 -0.02 -0.04 0.97 1.04 2bcpA1 VAL 7 HG23 -0.19 0.05 -0.12 -0.04 0.95 0.64 2bcpA1 GLY 8 H 0.13 0.90 0.31 -0.55 8.43 9.22 2bcpA1 GLY 8 HA2 0.10 -0.14 0.52 -0.51 4.01 3.98 2bcpA1 GLY 8 HA3 0.11 0.25 0.72 -0.51 4.01 4.58 2bcpA1 ALA 9 H 0.05 0.08 0.09 -0.55 8.40 8.08 2bcpA1 ALA 9 HA 0.03 0.22 0.81 -0.75 4.34 4.65 2bcpA1 ALA 9 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 2bcpA1 ASN 10 H 0.03 0.15 -0.10 -0.55 8.53 8.07 2bcpA1 ASN 10 HA -0.10 0.09 0.69 -0.75 4.76 4.69 2bcpA1 ASN 10 HB2 -0.00 0.09 0.18 -0.04 2.88 3.11 2bcpA1 ASN 10 HB3 -0.02 -0.04 0.23 -0.04 2.79 2.91 2bcpA1 ASN 10 HD21 -0.14 0.17 0.12 -0.04 7.03 7.13 2bcpA1 ASN 10 HD22 -0.02 0.00 0.14 -0.04 7.74 7.82 2bcpA1 HIS 11 H -0.27 0.14 0.15 -0.55 8.41 7.89 2bcpA1 HIS 11 HA 0.18 0.18 0.34 -0.75 4.63 4.57 2bcpA1 HIS 11 HB2 0.06 -0.09 0.14 -0.04 3.26 3.33 2bcpA1 HIS 11 HB3 0.08 0.10 0.04 -0.04 3.20 3.38 2bcpA1 HIS 11 HD2 0.03 -0.02 0.09 -0.04 6.97 7.01 2bcpA1 HIS 11 HE1 0.12 0.28 -0.43 -0.04 7.75 7.68 2bcpA1 ALA 12 H 0.13 -0.01 -0.11 -0.55 8.40 7.87 2bcpA1 ALA 12 HA 0.09 0.33 0.44 -0.75 4.34 4.44 2bcpA1 ALA 12 HB3 0.09 -0.03 0.02 -0.04 1.41 1.45 2bcpA1 GLY 13 H 0.07 -0.10 -0.27 -0.55 8.43 7.59 2bcpA1 GLY 13 HA2 0.05 0.13 0.28 -0.51 4.01 3.96 2bcpA1 GLY 13 HA3 0.05 0.18 0.21 -0.51 4.01 3.94 2bcpA1 THR 14 H 0.06 0.68 -0.39 -0.55 8.28 8.08 2bcpA1 THR 14 HA 0.04 0.03 0.32 -0.75 4.39 4.02 2bcpA1 THR 14 HB 0.12 0.04 -0.03 -0.04 4.32 4.41 2bcpA1 THR 14 HG23 0.13 0.00 -0.22 -0.04 1.22 1.09 2bcpA1 ALA 15 H 0.10 0.27 -0.35 -0.55 8.40 7.87 2bcpA1 ALA 15 HA 0.06 0.03 0.32 -0.75 4.34 4.00 2bcpA1 ALA 15 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 2bcpA1 CYS 16 H 0.03 0.48 -0.22 -0.55 8.50 8.25 2bcpA1 CYS 16 HA -0.02 0.19 0.27 -0.75 4.58 4.25 2bcpA1 CYS 16 HB2 0.00 -0.11 0.10 -0.04 2.97 2.93 2bcpA1 CYS 16 HB3 0.01 0.04 0.09 -0.04 2.97 3.07 2bcpA1 ILE 17 H 0.01 0.67 -0.10 -0.55 8.25 8.28 2bcpA1 ILE 17 HA -0.01 0.05 0.34 -0.75 4.18 3.80 2bcpA1 ILE 17 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 2bcpA1 ILE 17 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.36 2bcpA1 ILE 17 HG13 0.01 0.16 0.05 -0.04 1.21 1.39 2bcpA1 ILE 17 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.68 2bcpA1 ILE 17 HD13 0.01 -0.05 -0.21 -0.04 0.88 0.58 2bcpA1 LYS 18 H 0.02 0.64 -0.04 -0.55 8.42 8.48 2bcpA1 LYS 18 HA 0.01 0.02 0.38 -0.75 4.32 3.98 2bcpA1 LYS 18 HB2 0.03 0.08 0.07 -0.04 1.87 2.00 2bcpA1 LYS 18 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 2bcpA1 LYS 18 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2bcpA1 LYS 18 HG3 0.04 0.08 0.05 -0.04 1.46 1.59 2bcpA1 LYS 18 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.65 2bcpA1 LYS 18 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2bcpA1 LYS 18 HE2 0.03 0.04 -0.09 -0.04 2.99 2.93 2bcpA1 LYS 18 HE3 0.06 -0.11 -0.08 -0.04 2.99 2.82 2bcpA1 THR 19 H -0.01 0.43 -0.37 -0.55 8.28 7.78 2bcpA1 THR 19 HA -0.01 0.02 0.39 -0.75 4.39 4.03 2bcpA1 THR 19 HB -0.08 0.15 0.13 -0.04 4.32 4.48 2bcpA1 THR 19 HG23 -0.24 -0.02 -0.07 -0.04 1.22 0.85 2bcpA1 MET 20 H -0.02 0.49 -0.14 -0.55 8.47 8.25 2bcpA1 MET 20 HA 0.13 0.03 0.37 -0.75 4.52 4.30 2bcpA1 MET 20 HB2 -0.01 0.07 0.11 -0.04 2.15 2.29 2bcpA1 MET 20 HB3 0.00 0.01 -0.07 -0.04 2.03 1.93 2bcpA1 MET 20 HG2 -0.11 0.07 -0.02 -0.04 2.63 2.52 2bcpA1 MET 20 HG3 -0.07 0.21 0.04 -0.04 2.56 2.70 2bcpA1 MET 20 HE3 -0.04 -0.03 -0.23 -0.04 2.10 1.76 2bcpA1 LEU 21 H 0.02 0.54 -0.06 -0.55 8.37 8.32 2bcpA1 LEU 21 HA 0.04 0.12 0.52 -0.75 4.35 4.27 2bcpA1 LEU 21 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 2bcpA1 LEU 21 HB3 0.01 0.22 0.03 -0.04 1.64 1.86 2bcpA1 LEU 21 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 2bcpA1 LEU 21 HD13 -0.01 -0.06 -0.29 -0.04 0.93 0.53 2bcpA1 LEU 21 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 2bcpA1 THR 22 H 0.00 0.71 0.04 -0.55 8.28 8.48 2bcpA1 THR 22 HA -0.01 0.06 0.43 -0.75 4.39 4.11 2bcpA1 THR 22 HB -0.01 -0.15 -0.04 -0.04 4.32 4.07 2bcpA1 THR 22 HG23 0.00 0.00 0.08 -0.04 1.22 1.27 2bcpA1 ASN 23 H -0.02 0.18 -0.65 -0.55 8.53 7.50 2bcpA1 ASN 23 HA -0.17 0.14 1.02 -0.75 4.76 4.99 2bcpA1 ASN 23 HB2 -0.10 0.40 0.16 -0.04 2.88 3.30 2bcpA1 ASN 23 HB3 -0.74 -0.07 -0.01 -0.04 2.79 1.93 2bcpA1 ASN 23 HD21 0.07 -0.21 0.10 -0.04 7.03 6.95 2bcpA1 ASN 23 HD22 -0.02 0.51 0.16 -0.04 7.74 8.35 2bcpA1 TYR 24 H 0.09 0.55 0.14 -0.55 8.29 8.52 2bcpA1 TYR 24 HA 0.02 0.17 0.94 -0.75 4.56 4.94 2bcpA1 TYR 24 HB2 -0.00 0.11 0.07 -0.04 3.06 3.20 2bcpA1 TYR 24 HB3 0.01 -0.04 0.15 -0.04 2.98 3.07 2bcpA1 TYR 24 HD2 -0.01 0.06 0.04 -0.04 7.15 7.21 2bcpA1 TYR 24 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 2bcpA1 GLY 25 H 0.04 0.22 0.04 -0.55 8.43 8.18 2bcpA1 GLY 25 HA2 0.03 0.22 0.49 -0.51 4.01 4.24 2bcpA1 GLY 25 HA3 0.02 -0.11 0.41 -0.51 4.01 3.82 2bcpA1 ASP 26 H 0.03 0.08 0.20 -0.55 8.40 8.15 2bcpA1 ASP 26 HA 0.03 0.13 0.45 -0.75 4.63 4.48 2bcpA1 ASP 26 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 2bcpA1 ASP 26 HB3 0.02 -0.00 0.07 -0.04 2.70 2.76 2bcpA1 ALA 27 H 0.07 0.46 -0.29 -0.55 8.40 8.09 2bcpA1 ALA 27 HA 0.05 -0.03 0.42 -0.75 4.34 4.03 2bcpA1 ALA 27 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 2bcpA1 ASN 28 H 0.05 0.43 -0.27 -0.55 8.53 8.20 2bcpA1 ASN 28 HA 0.04 0.17 0.78 -0.75 4.76 4.99 2bcpA1 ASN 28 HB2 0.02 -0.03 -0.09 -0.04 2.88 2.75 2bcpA1 ASN 28 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 2bcpA1 ASN 28 HD21 -0.06 0.06 -0.05 -0.04 7.03 6.94 2bcpA1 ASN 28 HD22 0.05 0.01 -0.12 -0.04 7.74 7.64 2bcpA1 GLU 29 H 0.03 0.29 0.18 -0.55 8.60 8.56 2bcpA1 GLU 29 HA 0.02 0.20 0.82 -0.75 4.29 4.58 2bcpA1 GLU 29 HB2 0.03 0.05 0.03 -0.04 2.09 2.17 2bcpA1 GLU 29 HB3 0.04 -0.11 0.20 -0.04 1.99 2.08 2bcpA1 GLU 29 HG2 0.04 -0.01 -0.31 -0.04 2.34 2.01 2bcpA1 GLU 29 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 2bcpA1 ILE 30 H 0.01 0.30 0.13 -0.55 8.25 8.13 2bcpA1 ILE 30 HA 0.01 0.33 1.01 -0.75 4.18 4.78 2bcpA1 ILE 30 HB -0.00 -0.03 0.06 -0.04 1.89 1.88 2bcpA1 ILE 30 HG12 0.01 0.17 -0.20 -0.04 1.49 1.43 2bcpA1 ILE 30 HG13 0.00 -0.03 -0.14 -0.04 1.21 1.00 2bcpA1 ILE 30 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2bcpA1 ILE 30 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 2bcpA1 VAL 31 H 0.03 0.69 0.38 -0.55 8.24 8.79 2bcpA1 VAL 31 HA -0.03 0.18 1.05 -0.75 4.13 4.58 2bcpA1 VAL 31 HB 0.13 -0.03 0.08 -0.04 2.12 2.26 2bcpA1 VAL 31 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2bcpA1 VAL 31 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 2bcpA1 VAL 32 H -0.15 0.85 0.41 -0.55 8.24 8.80 2bcpA1 VAL 32 HA 0.01 0.28 1.21 -0.75 4.13 4.87 2bcpA1 VAL 32 HB -0.08 -0.07 -0.03 -0.04 2.12 1.90 2bcpA1 VAL 32 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 2bcpA1 VAL 32 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 2bcpA1 PHE 33 H 0.18 0.59 0.37 -0.55 8.34 8.93 2bcpA1 PHE 33 HA 0.09 0.33 1.06 -0.75 4.62 5.34 2bcpA1 PHE 33 HB2 0.01 -0.10 0.13 -0.04 3.15 3.15 2bcpA1 PHE 33 HB3 0.00 0.16 0.03 -0.04 3.06 3.21 2bcpA1 PHE 33 HD2 -0.08 0.04 -0.17 -0.04 7.28 7.03 2bcpA1 PHE 33 HE2 -0.45 0.02 -0.19 -0.04 7.38 6.72 2bcpA1 PHE 33 HZ -0.12 0.03 -0.18 -0.04 7.32 7.02 2bcpA1 ASP 34 H 0.14 0.81 0.32 -0.55 8.40 9.12 2bcpA1 ASP 34 HA 0.11 0.01 0.76 -0.75 4.63 4.76 2bcpA1 ASP 34 HB2 0.06 0.01 -0.14 -0.04 2.71 2.60 2bcpA1 ASP 34 HB3 0.05 0.09 0.05 -0.04 2.70 2.85 2bcpA1 GLN 35 H 0.09 0.12 0.11 -0.55 8.47 8.25 2bcpA1 GLN 35 HA 0.07 0.09 0.24 -0.75 4.36 4.01 2bcpA1 GLN 35 HB2 0.04 0.10 0.04 -0.04 2.15 2.29 2bcpA1 GLN 35 HB3 0.06 -0.02 0.03 -0.04 2.02 2.05 2bcpA1 GLN 35 HG2 0.07 -0.17 0.13 -0.04 2.40 2.39 2bcpA1 GLN 35 HG3 0.05 0.03 -0.18 -0.04 2.39 2.25 2bcpA1 GLN 35 HE21 0.07 0.06 0.04 -0.04 6.97 7.10 2bcpA1 GLN 35 HE22 0.08 -0.05 0.04 -0.04 7.69 7.72 2bcpA1 ASN 36 H 0.06 -0.07 -0.12 -0.55 8.53 7.87 2bcpA1 ASN 36 HA 0.05 0.21 0.62 -0.75 4.76 4.89 2bcpA1 ASN 36 HB2 0.08 -0.01 0.17 -0.04 2.88 3.08 2bcpA1 ASN 36 HB3 0.07 0.13 0.11 -0.04 2.79 3.05 2bcpA1 ASN 36 HD21 0.14 -0.14 0.13 -0.04 7.03 7.12 2bcpA1 ASN 36 HD22 0.12 0.02 0.13 -0.04 7.74 7.97 2bcpA1 SER 37 H 0.05 0.09 0.22 -0.55 8.46 8.28 2bcpA1 SER 37 HA 0.01 0.21 0.84 -0.75 4.49 4.80 2bcpA1 SER 37 HB2 0.01 0.06 0.16 -0.04 3.95 4.13 2bcpA1 SER 37 HB3 0.02 0.09 0.08 -0.04 3.93 4.07 2bcpA1 ASN 38 H 0.06 0.10 0.05 -0.55 8.53 8.19 2bcpA1 ASN 38 HA -0.05 0.20 0.71 -0.75 4.76 4.86 2bcpA1 ASN 38 HB2 -0.02 0.06 0.09 -0.04 2.88 2.98 2bcpA1 ASN 38 HB3 -0.06 0.13 -0.10 -0.04 2.79 2.73 2bcpA1 ASN 38 HD21 0.21 -0.13 0.06 -0.04 7.03 7.13 2bcpA1 ASN 38 HD22 0.13 0.10 -0.06 -0.04 7.74 7.87 2bcpA1 ILE 39 H 0.02 0.37 0.20 -0.55 8.25 8.29 2bcpA1 ILE 39 HA 0.03 0.04 0.74 -0.75 4.18 4.24 2bcpA1 ILE 39 HB -0.05 0.18 0.00 -0.04 1.89 1.98 2bcpA1 ILE 39 HG12 -0.03 -0.09 -0.11 -0.04 1.49 1.21 2bcpA1 ILE 39 HG13 -0.05 0.07 -0.17 -0.04 1.21 1.02 2bcpA1 ILE 39 HG23 0.01 -0.02 -0.30 -0.04 0.93 0.57 2bcpA1 ILE 39 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 2bcpA1 SER 40 H -0.19 0.03 0.15 -0.55 8.46 7.91 2bcpA1 SER 40 HA -0.48 -0.03 0.26 -0.75 4.49 3.48 2bcpA1 SER 40 HB2 -1.55 0.02 0.12 -0.04 3.95 2.50 2bcpA1 SER 40 HB3 -0.39 0.04 -0.34 -0.04 3.93 3.19 2bcpA1 PHE 41 H 0.08 -0.05 -0.22 -0.55 8.34 7.60 2bcpA1 PHE 41 HA -0.75 0.32 0.47 -0.75 4.62 3.90 2bcpA1 PHE 41 HB2 -0.51 0.01 0.00 -0.04 3.15 2.61 2bcpA1 PHE 41 HB3 -0.05 -0.13 0.08 -0.04 3.06 2.92 2bcpA1 PHE 41 HD2 -0.43 0.00 -0.14 -0.04 7.28 6.68 2bcpA1 PHE 41 HE2 0.10 0.05 -0.18 -0.04 7.38 7.31 2bcpA1 PHE 41 HZ 0.23 0.00 -0.13 -0.04 7.32 7.38 2bcpA1 LEU 42 H -0.49 0.86 0.41 -0.55 8.37 8.60 2bcpA1 LEU 42 HA -0.13 -0.03 0.61 -0.75 4.35 4.04 2bcpA1 LEU 42 HB2 -0.27 0.08 0.27 -0.04 1.64 1.68 2bcpA1 LEU 42 HB3 -0.19 -0.14 0.05 -0.04 1.64 1.32 2bcpA1 LEU 42 HG 0.15 0.21 0.09 -0.04 1.64 2.05 2bcpA1 LEU 42 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2bcpA1 LEU 42 HD23 -0.03 -0.04 0.00 -0.04 0.89 0.79 2bcpA1 GLY 43 H -0.15 0.17 0.23 -0.55 8.43 8.13 2bcpA1 GLY 43 HA2 -0.16 0.11 0.32 -0.51 4.01 3.77 2bcpA1 GLY 43 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 2bcpA1 SER 44 H -0.12 0.09 -0.20 -0.55 8.46 7.68 2bcpA1 SER 44 HA 0.02 0.05 0.38 -0.75 4.49 4.19 2bcpA1 SER 44 HB2 -0.02 0.08 0.09 -0.04 3.95 4.06 2bcpA1 SER 44 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 2bcpA1 GLY 45 H -0.23 0.56 -0.66 -0.55 8.43 7.56 2bcpA1 GLY 45 HA2 0.01 0.10 0.45 -0.51 4.01 4.06 2bcpA1 GLY 45 HA3 -0.06 0.11 0.27 -0.51 4.01 3.82 2bcpA1 MET 46 H 0.13 0.48 -0.14 -0.55 8.47 8.38 2bcpA1 MET 46 HA 0.41 0.07 0.35 -0.75 4.52 4.60 2bcpA1 MET 46 HB2 0.31 -0.00 0.11 -0.04 2.15 2.53 2bcpA1 MET 46 HB3 0.13 -0.03 0.09 -0.04 2.03 2.17 2bcpA1 MET 46 HG2 0.02 0.05 -0.20 -0.04 2.63 2.47 2bcpA1 MET 46 HG3 0.13 -0.02 0.04 -0.04 2.56 2.67 2bcpA1 MET 46 HE3 0.21 -0.06 -0.06 -0.04 2.10 2.15 2bcpA1 ALA 47 H 0.06 0.12 -0.18 -0.55 8.40 7.85 2bcpA1 ALA 47 HA -0.08 0.10 0.39 -0.75 4.34 3.99 2bcpA1 ALA 47 HB3 -0.03 0.04 -0.07 -0.04 1.41 1.31 2bcpA1 LEU 48 H 0.06 0.19 -0.31 -0.55 8.37 7.77 2bcpA1 LEU 48 HA 0.03 0.08 0.34 -0.75 4.35 4.05 2bcpA1 LEU 48 HB2 0.08 0.04 0.06 -0.04 1.64 1.78 2bcpA1 LEU 48 HB3 0.05 0.03 -0.13 -0.04 1.64 1.55 2bcpA1 LEU 48 HG 0.01 0.10 0.06 -0.04 1.64 1.78 2bcpA1 LEU 48 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2bcpA1 LEU 48 HD23 0.00 0.01 -0.04 -0.04 0.89 0.81 2bcpA1 TRP 49 H 0.30 0.47 -0.27 -0.55 7.97 7.92 2bcpA1 TRP 49 HA 0.02 0.12 0.36 -0.75 4.62 4.38 2bcpA1 TRP 49 HB2 0.09 0.02 0.01 -0.04 3.23 3.30 2bcpA1 TRP 49 HB3 0.05 0.02 0.11 -0.04 3.23 3.37 2bcpA1 TRP 49 HD1 0.04 0.16 -0.06 -0.04 7.22 7.32 2bcpA1 TRP 49 HE1 0.06 0.09 -0.00 -0.04 10.20 10.30 2bcpA1 TRP 49 HE3 0.16 -0.04 -0.14 -0.04 7.59 7.53 2bcpA1 TRP 49 HZ2 0.08 0.04 -0.00 -0.04 7.44 7.52 2bcpA1 TRP 49 HZ3 -0.15 -0.11 -0.08 -0.04 7.13 6.75 2bcpA1 TRP 49 HH2 0.02 -0.05 -0.01 -0.04 7.19 7.11 2bcpA1 ILE 50 H 0.04 0.53 -0.01 -0.55 8.25 8.26 2bcpA1 ILE 50 HA -0.25 0.07 0.37 -0.75 4.18 3.62 2bcpA1 ILE 50 HB -0.28 -0.07 0.10 -0.04 1.89 1.60 2bcpA1 ILE 50 HG12 -0.35 0.01 -0.04 -0.04 1.49 1.07 2bcpA1 ILE 50 HG13 -0.23 0.05 0.09 -0.04 1.21 1.08 2bcpA1 ILE 50 HG23 -0.60 0.03 -0.29 -0.04 0.93 0.03 2bcpA1 ILE 50 HD13 -0.32 -0.05 -0.11 -0.04 0.88 0.35 2bcpA1 GLY 51 H -0.05 0.54 -0.17 -0.55 8.43 8.20 2bcpA1 GLY 51 HA2 -0.04 0.30 0.42 -0.51 4.01 4.17 2bcpA1 GLY 51 HA3 -0.03 -0.10 0.34 -0.51 4.01 3.71 2bcpA1 GLU 52 H 0.06 0.31 -1.07 -0.55 8.60 7.36 2bcpA1 GLU 52 HA 0.12 0.13 0.29 -0.75 4.29 4.08 2bcpA1 GLU 52 HB2 0.05 0.18 -0.14 -0.04 2.09 2.14 2bcpA1 GLU 52 HB3 0.06 -0.11 0.17 -0.04 1.99 2.07 2bcpA1 GLU 52 HG2 0.07 -0.02 0.04 -0.04 2.34 2.39 2bcpA1 GLU 52 HG3 0.03 0.16 -0.13 -0.04 2.34 2.36 2bcpA1 GLN 53 H 0.07 0.59 -0.16 -0.55 8.47 8.43 2bcpA1 GLN 53 HA 0.04 0.13 0.58 -0.75 4.36 4.36 2bcpA1 GLN 53 HB2 0.04 -0.07 0.08 -0.04 2.15 2.15 2bcpA1 GLN 53 HB3 0.02 -0.11 0.07 -0.04 2.02 1.96 2bcpA1 GLN 53 HG2 0.03 0.10 -0.07 -0.04 2.40 2.41 2bcpA1 GLN 53 HG3 0.01 0.06 -0.11 -0.04 2.39 2.31 2bcpA1 GLN 53 HE21 -0.06 -0.09 -0.02 -0.04 6.97 6.76 2bcpA1 GLN 53 HE22 -0.05 0.08 -0.06 -0.04 7.69 7.62 2bcpA1 ILE 54 H 0.10 0.37 -0.20 -0.55 8.25 7.98 2bcpA1 ILE 54 HA 0.03 0.12 0.66 -0.75 4.18 4.24 2bcpA1 ILE 54 HB -0.01 -0.03 -0.00 -0.04 1.89 1.80 2bcpA1 ILE 54 HG12 0.10 -0.03 -0.50 -0.04 1.49 1.02 2bcpA1 ILE 54 HG13 0.04 0.05 -0.32 -0.04 1.21 0.94 2bcpA1 ILE 54 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 2bcpA1 ILE 54 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.70 2bcpA1 ALA 55 H 0.02 0.10 0.08 -0.55 8.40 8.05 2bcpA1 ALA 55 HA 0.08 0.15 0.37 -0.75 4.34 4.18 2bcpA1 ALA 55 HB3 0.03 -0.01 0.08 -0.04 1.41 1.46 2bcpA1 GLY 56 H -0.08 0.12 -0.07 -0.55 8.43 7.86 2bcpA1 GLY 56 HA2 -0.17 0.24 0.53 -0.51 4.01 4.10 2bcpA1 GLY 56 HA3 -0.11 -0.01 0.32 -0.51 4.01 3.70 2bcpA1 PRO 57 HA -0.66 0.09 0.39 -0.51 4.44 3.76 2bcpA1 PRO 57 HB2 -0.15 -0.01 -0.06 -0.04 2.28 2.01 2bcpA1 PRO 57 HB3 -0.42 -0.03 0.06 -0.04 2.02 1.58 2bcpA1 PRO 57 HG2 -0.06 0.05 0.04 -0.04 2.03 2.02 2bcpA1 PRO 57 HG3 -1.48 0.08 0.04 -0.04 2.03 0.63 2bcpA1 PRO 57 HD2 -0.18 0.08 0.14 -0.04 3.68 3.68 2bcpA1 PRO 57 HD3 -0.22 0.24 0.23 -0.04 3.65 3.86 2bcpA1 GLU 58 H -0.15 0.10 -0.33 -0.55 8.60 7.67 2bcpA1 GLU 58 HA -0.01 -0.02 0.41 -0.75 4.29 3.91 2bcpA1 GLU 58 HB2 -0.04 0.01 0.06 -0.04 2.09 2.07 2bcpA1 GLU 58 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 2bcpA1 GLU 58 HG2 -0.01 0.06 -0.20 -0.04 2.34 2.15 2bcpA1 GLU 58 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 2bcpA1 GLY 59 H 0.05 0.11 0.22 -0.55 8.43 8.26 2bcpA1 GLY 59 HA2 0.04 0.10 0.40 -0.51 4.01 4.04 2bcpA1 GLY 59 HA3 0.00 0.21 0.67 -0.51 4.01 4.37 2bcpA1 LEU 60 H -0.01 0.58 -0.29 -0.55 8.37 8.10 2bcpA1 LEU 60 HA -0.08 0.08 0.48 -0.75 4.35 4.08 2bcpA1 LEU 60 HB2 -0.10 0.11 0.10 -0.04 1.64 1.71 2bcpA1 LEU 60 HB3 -0.15 -0.19 0.16 -0.04 1.64 1.42 2bcpA1 LEU 60 HG -0.11 0.19 -0.13 -0.04 1.64 1.55 2bcpA1 LEU 60 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2bcpA1 LEU 60 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 2bcpA1 PHE 61 H 0.17 0.11 -0.42 -0.55 8.34 7.64 2bcpA1 PHE 61 HA -0.08 0.17 0.68 -0.75 4.62 4.64 2bcpA1 PHE 61 HB2 -0.09 -0.01 0.06 -0.04 3.15 3.08 2bcpA1 PHE 61 HB3 -0.13 0.13 0.04 -0.04 3.06 3.06 2bcpA1 PHE 61 HD2 -0.12 0.13 -0.08 -0.04 7.28 7.16 2bcpA1 PHE 61 HE2 -0.42 -0.06 -0.08 -0.04 7.38 6.79 2bcpA1 PHE 61 HZ -1.25 -0.05 -0.04 -0.04 7.32 5.93 2bcpA1 TYR 62 H -0.46 0.14 0.14 -0.55 8.29 7.56 2bcpA1 TYR 62 HA 0.05 0.29 0.97 -0.75 4.56 5.12 2bcpA1 TYR 62 HB2 0.03 -0.01 0.15 -0.04 3.06 3.18 2bcpA1 TYR 62 HB3 0.02 0.09 -0.06 -0.04 2.98 2.99 2bcpA1 TYR 62 HD2 0.03 0.06 -0.12 -0.04 7.15 7.08 2bcpA1 TYR 62 HE2 0.14 -0.04 -0.06 -0.04 6.85 6.85 2bcpA1 SER 63 H -0.16 0.17 0.08 -0.55 8.46 8.01 2bcpA1 SER 63 HA 0.01 0.17 0.45 -0.75 4.49 4.36 2bcpA1 SER 63 HB2 0.11 0.19 -0.23 -0.04 3.95 3.98 2bcpA1 SER 63 HB3 -0.13 -0.10 -0.15 -0.04 3.93 3.51 2bcpA1 ASP 64 H -0.04 0.30 0.17 -0.55 8.40 8.28 2bcpA1 ASP 64 HA -0.07 0.10 0.47 -0.75 4.63 4.38 2bcpA1 ASP 64 HB2 -0.10 -0.07 0.16 -0.04 2.71 2.67 2bcpA1 ASP 64 HB3 -0.11 0.24 -0.10 -0.04 2.70 2.68 2bcpA1 LYS 65 H -0.07 0.21 0.12 -0.55 8.42 8.12 2bcpA1 LYS 65 HA -0.05 0.08 0.32 -0.75 4.32 3.91 2bcpA1 LYS 65 HB2 -0.06 0.02 0.08 -0.04 1.87 1.86 2bcpA1 LYS 65 HB3 -0.07 -0.02 0.13 -0.04 1.79 1.79 2bcpA1 LYS 65 HG2 -0.08 0.03 -0.29 -0.04 1.46 1.08 2bcpA1 LYS 65 HG3 -0.08 -0.01 -0.07 -0.04 1.46 1.25 2bcpA1 LYS 65 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 2bcpA1 LYS 65 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.54 2bcpA1 LYS 65 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.81 2bcpA1 LYS 65 HE3 -0.14 0.21 0.02 -0.04 2.99 3.04 2bcpA1 GLU 66 H -0.06 0.11 -0.11 -0.55 8.60 7.99 2bcpA1 GLU 66 HA -0.05 0.12 0.37 -0.75 4.29 3.97 2bcpA1 GLU 66 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 2bcpA1 GLU 66 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 2bcpA1 GLU 66 HG2 -0.03 0.03 -0.26 -0.04 2.34 2.04 2bcpA1 GLU 66 HG3 -0.04 0.04 0.01 -0.04 2.34 2.32 2bcpA1 GLU 67 H -0.04 0.04 -0.39 -0.55 8.60 7.66 2bcpA1 GLU 67 HA -0.02 0.12 0.39 -0.75 4.29 4.02 2bcpA1 GLU 67 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.04 2bcpA1 GLU 67 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.04 2bcpA1 GLU 67 HG2 0.01 0.04 -0.07 -0.04 2.34 2.29 2bcpA1 GLU 67 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 2bcpA1 LEU 68 H -0.03 0.36 -0.14 -0.55 8.37 8.00 2bcpA1 LEU 68 HA -0.01 0.11 0.50 -0.75 4.35 4.20 2bcpA1 LEU 68 HB2 -0.04 0.09 0.07 -0.04 1.64 1.71 2bcpA1 LEU 68 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.49 2bcpA1 LEU 68 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 2bcpA1 LEU 68 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2bcpA1 LEU 68 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2bcpA1 GLU 69 H -0.04 0.45 -0.06 -0.55 8.60 8.40 2bcpA1 GLU 69 HA -0.05 0.34 0.54 -0.75 4.29 4.36 2bcpA1 GLU 69 HB2 -0.05 0.04 0.14 -0.04 2.09 2.17 2bcpA1 GLU 69 HB3 -0.06 0.03 0.07 -0.04 1.99 1.99 2bcpA1 GLU 69 HG2 -0.10 0.05 0.05 -0.04 2.34 2.30 2bcpA1 GLU 69 HG3 -0.07 0.07 -0.01 -0.04 2.34 2.29 2bcpA1 SER 70 H -0.03 0.40 -0.21 -0.55 8.46 8.08 2bcpA1 SER 70 HA -0.02 0.06 0.40 -0.75 4.49 4.18 2bcpA1 SER 70 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 2bcpA1 SER 70 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 2bcpA1 LEU 71 H -0.02 0.15 -0.76 -0.55 8.37 7.20 2bcpA1 LEU 71 HA -0.01 0.16 0.76 -0.75 4.35 4.51 2bcpA1 LEU 71 HB2 -0.01 0.05 0.07 -0.04 1.64 1.72 2bcpA1 LEU 71 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 2bcpA1 LEU 71 HG -0.00 0.12 -0.02 -0.04 1.64 1.70 2bcpA1 LEU 71 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 2bcpA1 LEU 71 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 2bcpA1 GLY 72 H -0.02 0.31 -0.28 -0.55 8.43 7.89 2bcpA1 GLY 72 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 2bcpA1 GLY 72 HA3 -0.01 0.18 0.86 -0.51 4.01 4.53 2bcpA1 ALA 73 H -0.03 0.35 0.11 -0.55 8.40 8.29 2bcpA1 ALA 73 HA -0.03 0.24 0.64 -0.75 4.34 4.44 2bcpA1 ALA 73 HB3 -0.03 -0.05 -0.17 -0.04 1.41 1.12 2bcpA1 LYS 74 H -0.06 0.66 0.34 -0.55 8.42 8.81 2bcpA1 LYS 74 HA -0.14 0.11 0.80 -0.75 4.32 4.34 2bcpA1 LYS 74 HB2 -0.05 0.11 0.10 -0.04 1.87 1.99 2bcpA1 LYS 74 HB3 -0.06 -0.09 0.28 -0.04 1.79 1.89 2bcpA1 LYS 74 HG2 -0.34 -0.04 -0.12 -0.04 1.46 0.91 2bcpA1 LYS 74 HG3 -0.16 0.02 0.03 -0.04 1.46 1.31 2bcpA1 LYS 74 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 2bcpA1 LYS 74 HD3 0.09 -0.04 -0.03 -0.04 1.68 1.67 2bcpA1 LYS 74 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2bcpA1 LYS 74 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2bcpA1 VAL 75 H -0.22 0.22 0.06 -0.55 8.24 7.75 2bcpA1 VAL 75 HA -0.19 0.22 1.08 -0.75 4.13 4.50 2bcpA1 VAL 75 HB -0.13 -0.00 0.02 -0.04 2.12 1.97 2bcpA1 VAL 75 HG13 -0.07 -0.05 -0.31 -0.04 0.97 0.50 2bcpA1 VAL 75 HG23 -0.08 0.02 -0.33 -0.04 0.95 0.52 2bcpA1 TYR 76 H -0.13 0.68 0.22 -0.55 8.29 8.51 2bcpA1 TYR 76 HA -0.14 0.16 0.94 -0.75 4.56 4.77 2bcpA1 TYR 76 HB2 -0.44 0.02 0.30 -0.04 3.06 2.90 2bcpA1 TYR 76 HB3 -0.09 0.03 0.03 -0.04 2.98 2.91 2bcpA1 TYR 76 HD2 -0.54 0.09 -0.04 -0.04 7.15 6.62 2bcpA1 TYR 76 HE2 -0.22 0.01 -0.09 -0.04 6.85 6.51 2bcpA1 MET 77 H -0.01 0.17 0.08 -0.55 8.47 8.16 2bcpA1 MET 77 HA 0.04 0.08 0.74 -0.75 4.52 4.62 2bcpA1 MET 77 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 2bcpA1 MET 77 HB3 0.01 0.07 0.11 -0.04 2.03 2.18 2bcpA1 MET 77 HG2 -0.04 -0.01 -0.16 -0.04 2.63 2.37 2bcpA1 MET 77 HG3 -0.04 -0.01 -0.04 -0.04 2.56 2.43 2bcpA1 MET 77 HE3 -0.00 -0.03 -0.34 -0.04 2.10 1.68 2bcpA1 GLU 78 H 0.04 0.48 0.08 -0.55 8.60 8.66 2bcpA1 GLU 78 HA 0.04 0.29 0.21 -0.75 4.29 4.08 2bcpA1 GLU 78 HB2 0.03 0.07 -0.19 -0.04 2.09 1.95 2bcpA1 GLU 78 HB3 0.03 -0.02 0.23 -0.04 1.99 2.18 2bcpA1 GLU 78 HG2 0.03 -0.02 -0.14 -0.04 2.34 2.16 2bcpA1 GLU 78 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.14 2bcpA1 SER 79 H 0.10 0.42 -0.49 -0.55 8.46 7.94 2bcpA1 SER 79 HA 0.07 0.48 0.97 -0.75 4.49 5.26 2bcpA1 SER 79 HB2 0.25 -0.06 -0.03 -0.04 3.95 4.06 2bcpA1 SER 79 HB3 0.16 -0.06 -0.21 -0.04 3.93 3.78 2bcpA1 PRO 80 HA 0.06 -0.07 0.54 -0.51 4.44 4.46 2bcpA1 PRO 80 HB2 0.02 0.10 -0.07 -0.04 2.28 2.29 2bcpA1 PRO 80 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 2bcpA1 PRO 80 HG2 0.01 -0.05 0.15 -0.04 2.03 2.10 2bcpA1 PRO 80 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2bcpA1 PRO 80 HD2 0.03 0.38 0.28 -0.04 3.68 4.33 2bcpA1 PRO 80 HD3 0.04 0.12 -0.08 -0.04 3.65 3.68 2bcpA1 VAL 81 H 0.02 0.06 0.16 -0.55 8.24 7.93 2bcpA1 VAL 81 HA -0.17 0.11 0.64 -0.75 4.13 3.96 2bcpA1 VAL 81 HB 0.01 -0.08 0.12 -0.04 2.12 2.12 2bcpA1 VAL 81 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.65 2bcpA1 VAL 81 HG23 -0.27 0.01 -0.07 -0.04 0.95 0.58 2bcpA1 GLN 82 H -0.06 0.75 0.44 -0.55 8.47 9.06 2bcpA1 GLN 82 HA 0.01 0.18 1.05 -0.75 4.36 4.85 2bcpA1 GLN 82 HB2 -0.02 0.04 -0.01 -0.04 2.15 2.12 2bcpA1 GLN 82 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 2bcpA1 GLN 82 HG2 0.00 -0.01 -0.15 -0.04 2.40 2.20 2bcpA1 GLN 82 HG3 -0.01 0.02 -0.47 -0.04 2.39 1.89 2bcpA1 GLN 82 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2bcpA1 GLN 82 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 2bcpA1 SER 83 H -0.04 0.31 0.22 -0.55 8.46 8.40 2bcpA1 SER 83 HA 0.02 0.09 0.46 -0.75 4.49 4.31 2bcpA1 SER 83 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 2bcpA1 SER 83 HB3 -0.00 0.17 -0.12 -0.04 3.93 3.94 2bcpA1 ILE 84 H -0.02 0.31 0.21 -0.55 8.25 8.19 2bcpA1 ILE 84 HA -0.13 0.20 1.08 -0.75 4.18 4.58 2bcpA1 ILE 84 HB -0.43 0.08 0.02 -0.04 1.89 1.51 2bcpA1 ILE 84 HG12 0.09 -0.10 -0.20 -0.04 1.49 1.24 2bcpA1 ILE 84 HG13 0.31 0.01 -0.14 -0.04 1.21 1.35 2bcpA1 ILE 84 HG23 -0.47 -0.00 -0.16 -0.04 0.93 0.25 2bcpA1 ILE 84 HD13 -0.09 0.02 -0.16 -0.04 0.88 0.61 2bcpA1 ASP 85 H -0.14 0.90 0.25 -0.55 8.40 8.87 2bcpA1 ASP 85 HA -0.08 0.18 0.93 -0.75 4.63 4.91 2bcpA1 ASP 85 HB2 -0.06 0.08 -0.06 -0.04 2.71 2.62 2bcpA1 ASP 85 HB3 -0.08 -0.06 0.19 -0.04 2.70 2.70 2bcpA1 TYR 86 H 0.02 0.26 0.05 -0.55 8.29 8.07 2bcpA1 TYR 86 HA 0.15 0.15 0.48 -0.75 4.56 4.59 2bcpA1 TYR 86 HB2 0.05 0.01 0.06 -0.04 3.06 3.13 2bcpA1 TYR 86 HB3 0.08 0.09 0.06 -0.04 2.98 3.17 2bcpA1 TYR 86 HD2 0.10 0.03 -0.01 -0.04 7.15 7.23 2bcpA1 TYR 86 HE2 0.13 0.05 -0.06 -0.04 6.85 6.92 2bcpA1 ASP 87 H 0.07 -0.02 -0.15 -0.55 8.40 7.75 2bcpA1 ASP 87 HA 0.03 0.22 0.63 -0.75 4.63 4.76 2bcpA1 ASP 87 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 2bcpA1 ASP 87 HB3 0.01 0.07 0.02 -0.04 2.70 2.75 2bcpA1 ALA 88 H -0.04 -0.05 -0.09 -0.55 8.40 7.67 2bcpA1 ALA 88 HA -0.08 0.15 0.52 -0.75 4.34 4.18 2bcpA1 ALA 88 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.30 2bcpA1 LYS 89 H -0.13 0.03 -0.47 -0.55 8.42 7.30 2bcpA1 LYS 89 HA -0.52 0.02 0.31 -0.75 4.32 3.37 2bcpA1 LYS 89 HB2 -0.35 0.16 0.03 -0.04 1.87 1.67 2bcpA1 LYS 89 HB3 -0.94 0.15 0.32 -0.04 1.79 1.28 2bcpA1 LYS 89 HG2 -0.19 -0.00 -0.01 -0.04 1.46 1.22 2bcpA1 LYS 89 HG3 -0.15 0.05 -0.21 -0.04 1.46 1.11 2bcpA1 LYS 89 HD2 -0.19 -0.06 0.09 -0.04 1.69 1.49 2bcpA1 LYS 89 HD3 -0.22 0.09 0.10 -0.04 1.68 1.61 2bcpA1 LYS 89 HE2 0.03 0.01 0.03 -0.04 2.99 3.03 2bcpA1 LYS 89 HE3 -0.05 -0.05 0.03 -0.04 2.99 2.89 2bcpA1 THR 90 H -0.13 0.31 0.20 -0.55 8.28 8.11 2bcpA1 THR 90 HA -0.05 0.29 0.96 -0.75 4.39 4.84 2bcpA1 THR 90 HB -0.06 0.03 -0.05 -0.04 4.32 4.19 2bcpA1 THR 90 HG23 -0.12 0.01 -0.39 -0.04 1.22 0.67 2bcpA1 VAL 91 H 0.00 0.73 0.39 -0.55 8.24 8.82 2bcpA1 VAL 91 HA -0.08 0.15 1.04 -0.75 4.13 4.49 2bcpA1 VAL 91 HB -0.20 -0.05 0.02 -0.04 2.12 1.85 2bcpA1 VAL 91 HG13 -0.08 0.01 -0.25 -0.04 0.97 0.60 2bcpA1 VAL 91 HG23 -0.27 0.03 -0.14 -0.04 0.95 0.53 2bcpA1 THR 92 H -0.11 0.63 0.35 -0.55 8.28 8.60 2bcpA1 THR 92 HA -0.11 0.44 1.11 -0.75 4.39 5.07 2bcpA1 THR 92 HB -0.06 -0.08 0.10 -0.04 4.32 4.24 2bcpA1 THR 92 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 2bcpA1 ALA 93 H -0.10 0.68 0.35 -0.55 8.40 8.78 2bcpA1 ALA 93 HA -0.12 0.13 1.11 -0.75 4.34 4.70 2bcpA1 ALA 93 HB3 -0.35 -0.00 -0.23 -0.04 1.41 0.79 2bcpA1 LEU 94 H -0.01 0.59 0.08 -0.55 8.37 8.49 2bcpA1 LEU 94 HA 0.01 0.18 0.76 -0.75 4.35 4.56 2bcpA1 LEU 94 HB2 0.00 0.01 0.03 -0.04 1.64 1.64 2bcpA1 LEU 94 HB3 0.01 0.01 0.26 -0.04 1.64 1.89 2bcpA1 LEU 94 HG 0.02 -0.09 -0.09 -0.04 1.64 1.44 2bcpA1 LEU 94 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2bcpA1 LEU 94 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2bcpA1 VAL 95 H 0.04 0.62 0.10 -0.55 8.24 8.46 2bcpA1 VAL 95 HA 0.05 0.15 0.86 -0.75 4.13 4.44 2bcpA1 VAL 95 HB 0.04 0.07 0.01 -0.04 2.12 2.21 2bcpA1 VAL 95 HG13 0.12 0.01 -0.12 -0.04 0.97 0.94 2bcpA1 VAL 95 HG23 -0.31 -0.01 -0.22 -0.04 0.95 0.38 2bcpA1 ASP 96 H 0.05 0.21 0.09 -0.55 8.40 8.20 2bcpA1 ASP 96 HA 0.03 -0.00 0.31 -0.75 4.63 4.21 2bcpA1 ASP 96 HB2 0.05 0.15 -0.09 -0.04 2.71 2.78 2bcpA1 ASP 96 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 2bcpA1 GLY 97 H 0.03 0.05 -0.29 -0.55 8.43 7.67 2bcpA1 GLY 97 HA2 0.02 -0.08 0.22 -0.51 4.01 3.66 2bcpA1 GLY 97 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2bcpA1 LYS 98 H 0.03 -0.01 -0.16 -0.55 8.42 7.72 2bcpA1 LYS 98 HA 0.02 -0.05 0.38 -0.75 4.32 3.91 2bcpA1 LYS 98 HB2 0.04 0.27 -0.46 -0.04 1.87 1.68 2bcpA1 LYS 98 HB3 0.05 -0.03 -0.13 -0.04 1.79 1.63 2bcpA1 LYS 98 HG2 0.02 -0.11 0.11 -0.04 1.46 1.43 2bcpA1 LYS 98 HG3 0.02 0.13 0.35 -0.04 1.46 1.92 2bcpA1 LYS 98 HD2 0.04 -0.08 0.00 -0.04 1.69 1.61 2bcpA1 LYS 98 HD3 0.02 -0.10 0.06 -0.04 1.68 1.62 2bcpA1 LYS 98 HE2 0.02 0.06 0.18 -0.04 2.99 3.21 2bcpA1 LYS 98 HE3 0.04 0.25 0.00 -0.04 2.99 3.24 2bcpA1 ASN 99 H 0.01 0.11 0.11 -0.55 8.53 8.21 2bcpA1 ASN 99 HA 0.01 0.11 0.51 -0.75 4.76 4.64 2bcpA1 ASN 99 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.98 2bcpA1 ASN 99 HB3 -0.02 0.01 -0.06 -0.04 2.79 2.67 2bcpA1 ASN 99 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.93 2bcpA1 ASN 99 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 2bcpA1 HIS 100 H 0.05 0.69 0.45 -0.55 8.41 9.06 2bcpA1 HIS 100 HA -0.03 0.16 0.89 -0.75 4.63 4.90 2bcpA1 HIS 100 HB2 -0.04 0.07 -0.01 -0.04 3.26 3.25 2bcpA1 HIS 100 HB3 -0.09 -0.11 0.11 -0.04 3.20 3.07 2bcpA1 HIS 100 HD2 -0.04 -0.10 -0.38 -0.04 6.97 6.40 2bcpA1 HIS 100 HE1 0.09 -0.00 -0.06 -0.04 7.75 7.74 2bcpA1 VAL 101 H -0.32 0.21 0.13 -0.55 8.24 7.71 2bcpA1 VAL 101 HA -0.13 0.30 1.11 -0.75 4.13 4.67 2bcpA1 VAL 101 HB -0.14 -0.00 0.09 -0.04 2.12 2.03 2bcpA1 VAL 101 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 2bcpA1 VAL 101 HG23 -0.08 -0.00 -0.14 -0.04 0.95 0.68 2bcpA1 GLU 102 H -0.06 0.64 0.36 -0.55 8.60 8.99 2bcpA1 GLU 102 HA 0.02 0.14 0.89 -0.75 4.29 4.59 2bcpA1 GLU 102 HB2 0.35 -0.04 -0.16 -0.04 2.09 2.20 2bcpA1 GLU 102 HB3 0.11 -0.08 0.05 -0.04 1.99 2.03 2bcpA1 GLU 102 HG2 0.43 -0.08 -0.10 -0.04 2.34 2.56 2bcpA1 GLU 102 HG3 0.20 0.29 -0.05 -0.04 2.34 2.74 2bcpA1 THR 103 H 0.02 0.11 0.15 -0.55 8.28 8.02 2bcpA1 THR 103 HA -0.08 0.23 0.88 -0.75 4.39 4.66 2bcpA1 THR 103 HB -0.11 0.13 0.16 -0.04 4.32 4.45 2bcpA1 THR 103 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.08 2bcpA1 TYR 104 H -0.34 0.65 0.34 -0.55 8.29 8.39 2bcpA1 TYR 104 HA -0.00 0.06 0.60 -0.75 4.56 4.47 2bcpA1 TYR 104 HB2 -0.01 0.10 0.05 -0.04 3.06 3.15 2bcpA1 TYR 104 HB3 -0.01 -0.00 -0.38 -0.04 2.98 2.55 2bcpA1 TYR 104 HD2 -0.05 -0.01 -0.73 -0.04 7.15 6.32 2bcpA1 TYR 104 HE2 -0.08 0.06 -0.32 -0.04 6.85 6.48 2bcpA1 ASP 105 H 0.16 0.59 0.42 -0.55 8.40 9.02 2bcpA1 ASP 105 HA 0.01 0.17 0.89 -0.75 4.63 4.95 2bcpA1 ASP 105 HB2 0.06 -0.03 0.26 -0.04 2.71 2.96 2bcpA1 ASP 105 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 2bcpA1 LYS 106 H 0.15 0.38 0.40 -0.55 8.42 8.79 2bcpA1 LYS 106 HA 0.16 0.35 1.01 -0.75 4.32 5.09 2bcpA1 LYS 106 HB2 0.03 -0.10 0.04 -0.04 1.87 1.79 2bcpA1 LYS 106 HB3 0.08 -0.00 0.04 -0.04 1.79 1.88 2bcpA1 LYS 106 HG2 0.07 -0.15 -0.19 -0.04 1.46 1.15 2bcpA1 LYS 106 HG3 0.03 0.23 0.00 -0.04 1.46 1.68 2bcpA1 LYS 106 HD2 0.22 -0.08 0.07 -0.04 1.69 1.86 2bcpA1 LYS 106 HD3 0.14 0.20 -0.02 -0.04 1.68 1.96 2bcpA1 LYS 106 HE2 0.09 -0.06 -0.08 -0.04 2.99 2.90 2bcpA1 LYS 106 HE3 0.09 0.16 0.01 -0.04 2.99 3.20 2bcpA1 LEU 107 H 0.00 0.85 0.42 -0.55 8.37 9.09 2bcpA1 LEU 107 HA -0.35 0.23 1.03 -0.75 4.35 4.50 2bcpA1 LEU 107 HB2 -1.41 0.04 -0.16 -0.04 1.64 0.06 2bcpA1 LEU 107 HB3 -0.39 0.01 0.11 -0.04 1.64 1.33 2bcpA1 LEU 107 HG -0.91 -0.07 -0.29 -0.04 1.64 0.33 2bcpA1 LEU 107 HD13 -0.69 0.02 -0.11 -0.04 0.93 0.11 2bcpA1 LEU 107 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.24 2bcpA1 ILE 108 H -0.21 0.74 0.32 -0.55 8.25 8.55 2bcpA1 ILE 108 HA -0.01 0.25 1.14 -0.75 4.18 4.80 2bcpA1 ILE 108 HB -0.06 -0.03 0.06 -0.04 1.89 1.82 2bcpA1 ILE 108 HG12 -0.07 0.03 -0.22 -0.04 1.49 1.19 2bcpA1 ILE 108 HG13 -0.08 -0.01 -0.41 -0.04 1.21 0.67 2bcpA1 ILE 108 HG23 0.02 -0.03 -0.35 -0.04 0.93 0.54 2bcpA1 ILE 108 HD13 -0.17 0.01 -0.24 -0.04 0.88 0.43 2bcpA1 PHE 109 H 0.08 0.98 0.40 -0.55 8.34 9.25 2bcpA1 PHE 109 HA 0.04 0.05 0.82 -0.75 4.62 4.78 2bcpA1 PHE 109 HB2 -0.11 0.07 0.32 -0.04 3.15 3.39 2bcpA1 PHE 109 HB3 0.21 -0.13 0.11 -0.04 3.06 3.22 2bcpA1 PHE 109 HD2 -0.17 0.03 0.00 -0.04 7.28 7.10 2bcpA1 PHE 109 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 2bcpA1 PHE 109 HZ 0.11 0.08 -0.21 -0.04 7.32 7.25 2bcpA1 ALA 110 H 0.19 0.80 0.37 -0.55 8.40 9.22 2bcpA1 ALA 110 HA 0.17 0.12 0.75 -0.75 4.34 4.62 2bcpA1 ALA 110 HB3 0.10 0.01 -0.01 -0.04 1.41 1.47 2bcpA1 THR 111 H 0.29 0.19 -0.02 -0.55 8.28 8.19 2bcpA1 THR 111 HA 0.16 0.05 0.55 -0.75 4.39 4.39 2bcpA1 THR 111 HB 0.16 -0.00 0.19 -0.04 4.32 4.62 2bcpA1 THR 111 HG23 0.29 -0.02 0.05 -0.04 1.22 1.50 2bcpA1 GLY 112 H 0.15 0.00 -0.38 -0.55 8.43 7.67 2bcpA1 GLY 112 HA2 0.12 -0.21 0.21 -0.51 4.01 3.62 2bcpA1 GLY 112 HA3 0.10 -0.01 0.36 -0.51 4.01 3.95 2bcpA1 SER 113 H 0.07 0.09 0.20 -0.55 8.46 8.28 2bcpA1 SER 113 HA 0.10 0.21 0.88 -0.75 4.49 4.92 2bcpA1 SER 113 HB2 0.18 0.04 -0.15 -0.04 3.95 3.98 2bcpA1 SER 113 HB3 0.16 0.07 -0.40 -0.04 3.93 3.72 2bcpA1 GLN 114 H 0.17 0.52 0.32 -0.55 8.47 8.94 2bcpA1 GLN 114 HA 0.11 0.07 0.69 -0.75 4.36 4.47 2bcpA1 GLN 114 HB2 0.25 0.03 0.09 -0.04 2.15 2.48 2bcpA1 GLN 114 HB3 0.26 0.03 -0.12 -0.04 2.02 2.15 2bcpA1 GLN 114 HG2 0.12 0.04 -0.04 -0.04 2.40 2.49 2bcpA1 GLN 114 HG3 0.12 0.08 -0.15 -0.04 2.39 2.40 2bcpA1 GLN 114 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.97 2bcpA1 GLN 114 HE22 0.08 0.02 -0.05 -0.04 7.69 7.70 2bcpA1 PRO 115 HA -0.29 0.17 0.66 -0.51 4.44 4.47 2bcpA1 PRO 115 HB2 -0.06 0.08 -0.01 -0.04 2.28 2.25 2bcpA1 PRO 115 HB3 -0.21 0.10 0.20 -0.04 2.02 2.07 2bcpA1 PRO 115 HG2 -0.73 0.04 0.04 -0.04 2.03 1.34 2bcpA1 PRO 115 HG3 -0.81 -0.02 0.01 -0.04 2.03 1.17 2bcpA1 PRO 115 HD2 -0.98 0.08 0.22 -0.04 3.68 2.96 2bcpA1 PRO 115 HD3 -0.19 0.09 0.19 -0.04 3.65 3.71 2bcpA1 ILE 116 H -0.19 0.57 0.25 -0.55 8.25 8.33 2bcpA1 ILE 116 HA 0.01 0.11 0.64 -0.75 4.18 4.18 2bcpA1 ILE 116 HB -0.06 -0.01 -0.11 -0.04 1.89 1.67 2bcpA1 ILE 116 HG12 0.01 0.04 -0.18 -0.04 1.49 1.32 2bcpA1 ILE 116 HG13 -0.02 -0.13 -0.29 -0.04 1.21 0.73 2bcpA1 ILE 116 HG23 -0.00 0.01 -0.26 -0.04 0.93 0.63 2bcpA1 ILE 116 HD13 0.00 0.03 -0.19 -0.04 0.88 0.68 2bcpA1 LEU 117 H 0.05 0.17 0.09 -0.55 8.37 8.14 2bcpA1 LEU 117 HA 0.18 0.13 0.70 -0.75 4.35 4.60 2bcpA1 LEU 117 HB2 0.17 -0.04 -0.02 -0.04 1.64 1.71 2bcpA1 LEU 117 HB3 0.08 -0.02 0.14 -0.04 1.64 1.80 2bcpA1 LEU 117 HG 0.09 0.11 -0.19 -0.04 1.64 1.60 2bcpA1 LEU 117 HD13 0.27 0.02 -0.11 -0.04 0.93 1.07 2bcpA1 LEU 117 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.92 2bcpA1 PRO 118 HA 0.01 0.13 0.49 -0.51 4.44 4.55 2bcpA1 PRO 118 HB2 -0.01 0.00 -0.12 -0.04 2.28 2.11 2bcpA1 PRO 118 HB3 -0.01 0.03 0.01 -0.04 2.02 2.00 2bcpA1 PRO 118 HG2 -0.05 -0.05 0.01 -0.04 2.03 1.90 2bcpA1 PRO 118 HG3 -0.03 0.05 -0.08 -0.04 2.03 1.92 2bcpA1 PRO 118 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 2bcpA1 PRO 118 HD3 0.02 0.47 0.32 -0.04 3.65 4.42 2bcpA1 PRO 119 HA 0.01 0.09 0.48 -0.51 4.44 4.51 2bcpA1 PRO 119 HB2 0.00 0.03 0.15 -0.04 2.28 2.42 2bcpA1 PRO 119 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2bcpA1 PRO 119 HG2 0.00 0.04 0.15 -0.04 2.03 2.19 2bcpA1 PRO 119 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 2bcpA1 PRO 119 HD2 -0.00 0.03 0.16 -0.04 3.68 3.82 2bcpA1 PRO 119 HD3 0.00 0.14 0.17 -0.04 3.65 3.93 2bcpA1 ILE 120 H 0.01 0.48 0.27 -0.55 8.25 8.46 2bcpA1 ILE 120 HA 0.00 0.31 0.84 -0.75 4.18 4.58 2bcpA1 ILE 120 HB -0.01 -0.02 -0.03 -0.04 1.89 1.79 2bcpA1 ILE 120 HG12 -0.01 0.24 -0.29 -0.04 1.49 1.40 2bcpA1 ILE 120 HG13 -0.01 -0.11 -0.69 -0.04 1.21 0.36 2bcpA1 ILE 120 HG23 -0.01 0.00 -0.46 -0.04 0.93 0.42 2bcpA1 ILE 120 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.59 2bcpA1 LYS 121 H 0.00 0.67 0.33 -0.55 8.42 8.87 2bcpA1 LYS 121 HA 0.01 0.02 0.49 -0.75 4.32 4.08 2bcpA1 LYS 121 HB2 0.00 0.07 0.16 -0.04 1.87 2.06 2bcpA1 LYS 121 HB3 0.00 -0.06 0.18 -0.04 1.79 1.87 2bcpA1 LYS 121 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 2bcpA1 LYS 121 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2bcpA1 LYS 121 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.67 2bcpA1 LYS 121 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2bcpA1 LYS 121 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2bcpA1 LYS 121 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2bcpA1 GLY 122 H 0.01 0.15 0.19 -0.55 8.43 8.24 2bcpA1 GLY 122 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 2bcpA1 GLY 122 HA3 0.00 0.40 0.81 -0.51 4.01 4.71 2bcpA1 ALA 123 H 0.02 0.51 -0.24 -0.55 8.40 8.14 2bcpA1 ALA 123 HA 0.04 0.07 0.82 -0.75 4.34 4.52 2bcpA1 ALA 123 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2bcpA1 GLU 124 H 0.10 0.22 0.21 -0.55 8.60 8.59 2bcpA1 GLU 124 HA 0.10 0.15 0.66 -0.75 4.29 4.45 2bcpA1 GLU 124 HB2 0.05 -0.04 -0.31 -0.04 2.09 1.75 2bcpA1 GLU 124 HB3 0.05 0.01 -0.13 -0.04 1.99 1.88 2bcpA1 GLU 124 HG2 0.04 0.14 0.06 -0.04 2.34 2.54 2bcpA1 GLU 124 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 2bcpA1 ILE 125 H 0.05 0.18 0.11 -0.55 8.25 8.05 2bcpA1 ILE 125 HA 0.05 0.22 0.71 -0.75 4.18 4.41 2bcpA1 ILE 125 HB -0.03 0.00 -0.02 -0.04 1.89 1.80 2bcpA1 ILE 125 HG12 -0.34 0.02 -0.30 -0.04 1.49 0.83 2bcpA1 ILE 125 HG13 0.01 -0.03 -0.14 -0.04 1.21 1.01 2bcpA1 ILE 125 HG23 -0.11 0.03 -0.13 -0.04 0.93 0.68 2bcpA1 ILE 125 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.54 2bcpA1 LYS 126 H 0.00 0.71 0.21 -0.55 8.42 8.79 2bcpA1 LYS 126 HA 0.01 0.02 0.46 -0.75 4.32 4.05 2bcpA1 LYS 126 HB2 -0.01 -0.11 0.15 -0.04 1.87 1.86 2bcpA1 LYS 126 HB3 -0.01 0.07 -0.00 -0.04 1.79 1.81 2bcpA1 LYS 126 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2bcpA1 LYS 126 HG3 0.02 0.14 -0.29 -0.04 1.46 1.29 2bcpA1 LYS 126 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.54 2bcpA1 LYS 126 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 2bcpA1 LYS 126 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2bcpA1 LYS 126 HE3 0.02 0.21 0.00 -0.04 2.99 3.18 2bcpA1 GLU 127 H -0.00 0.12 0.21 -0.55 8.60 8.38 2bcpA1 GLU 127 HA -0.02 0.00 0.34 -0.75 4.29 3.86 2bcpA1 GLU 127 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 2bcpA1 GLU 127 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 2bcpA1 GLU 127 HG2 -0.01 0.02 0.01 -0.04 2.34 2.33 2bcpA1 GLU 127 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 2bcpA1 GLY 128 H -0.03 0.11 0.15 -0.55 8.43 8.12 2bcpA1 GLY 128 HA2 -0.04 -0.00 0.35 -0.51 4.01 3.81 2bcpA1 GLY 128 HA3 -0.03 0.10 0.42 -0.51 4.01 3.99 2bcpA1 SER 129 H -0.06 0.65 -0.39 -0.55 8.46 8.11 2bcpA1 SER 129 HA -0.07 0.03 0.46 -0.75 4.49 4.15 2bcpA1 SER 129 HB2 -0.05 0.17 0.13 -0.04 3.95 4.16 2bcpA1 SER 129 HB3 -0.10 0.01 0.12 -0.04 3.93 3.91 2bcpA1 LEU 130 H -0.12 0.14 0.21 -0.55 8.37 8.06 2bcpA1 LEU 130 HA -0.28 0.25 0.90 -0.75 4.35 4.46 2bcpA1 LEU 130 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.60 2bcpA1 LEU 130 HB3 -0.11 -0.04 0.17 -0.04 1.64 1.62 2bcpA1 LEU 130 HG -0.07 0.21 -0.05 -0.04 1.64 1.68 2bcpA1 LEU 130 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 2bcpA1 LEU 130 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.71 2bcpA1 GLU 131 H -0.22 0.07 -0.07 -0.55 8.60 7.84 2bcpA1 GLU 131 HA -0.19 0.19 0.85 -0.75 4.29 4.38 2bcpA1 GLU 131 HB2 -0.03 0.06 0.02 -0.04 2.09 2.10 2bcpA1 GLU 131 HB3 0.03 -0.07 0.13 -0.04 1.99 2.04 2bcpA1 GLU 131 HG2 -0.02 0.06 -0.15 -0.04 2.34 2.18 2bcpA1 GLU 131 HG3 -0.06 -0.05 -0.17 -0.04 2.34 2.02 2bcpA1 PHE 132 H -0.73 0.17 -0.31 -0.55 8.34 6.92 2bcpA1 PHE 132 HA -0.26 0.08 0.21 -0.75 4.62 3.89 2bcpA1 PHE 132 HB2 -0.11 0.03 0.02 -0.04 3.15 3.04 2bcpA1 PHE 132 HB3 -0.72 0.05 0.02 -0.04 3.06 2.36 2bcpA1 PHE 132 HD2 -0.12 0.01 -0.21 -0.04 7.28 6.91 2bcpA1 PHE 132 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 2bcpA1 PHE 132 HZ 0.05 0.04 0.03 -0.04 7.32 7.40 2bcpA1 GLU 133 H -0.07 0.05 -0.06 -0.55 8.60 7.97 2bcpA1 GLU 133 HA 0.11 0.18 0.84 -0.75 4.29 4.67 2bcpA1 GLU 133 HB2 0.01 -0.10 -0.03 -0.04 2.09 1.92 2bcpA1 GLU 133 HB3 0.00 -0.04 0.11 -0.04 1.99 2.03 2bcpA1 GLU 133 HG2 0.05 0.27 -0.05 -0.04 2.34 2.57 2bcpA1 GLU 133 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 2bcpA1 ALA 134 H 0.23 0.21 0.21 -0.55 8.40 8.50 2bcpA1 ALA 134 HA 0.22 0.16 0.58 -0.75 4.34 4.55 2bcpA1 ALA 134 HB3 0.23 0.01 0.15 -0.04 1.41 1.76 2bcpA1 THR 135 H 0.09 0.53 0.31 -0.55 8.28 8.66 2bcpA1 THR 135 HA 0.04 0.08 0.51 -0.75 4.39 4.26 2bcpA1 THR 135 HB 0.03 0.00 0.02 -0.04 4.32 4.33 2bcpA1 THR 135 HG23 0.03 0.00 -0.29 -0.04 1.22 0.92 2bcpA1 LEU 136 H 0.05 0.03 -0.02 -0.55 8.37 7.89 2bcpA1 LEU 136 HA 0.02 0.11 0.54 -0.75 4.35 4.27 2bcpA1 LEU 136 HB2 0.02 0.08 0.04 -0.04 1.64 1.73 2bcpA1 LEU 136 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 2bcpA1 LEU 136 HG -0.00 0.11 -0.45 -0.04 1.64 1.26 2bcpA1 LEU 136 HD13 0.00 0.01 -0.30 -0.04 0.93 0.60 2bcpA1 LEU 136 HD23 -0.01 0.02 -0.29 -0.04 0.89 0.57 2bcpA1 GLU 137 H 0.01 0.23 0.07 -0.55 8.60 8.37 2bcpA1 GLU 137 HA 0.02 0.02 0.43 -0.75 4.29 4.00 2bcpA1 GLU 137 HB2 0.01 0.08 0.23 -0.04 2.09 2.36 2bcpA1 GLU 137 HB3 0.00 0.03 0.41 -0.04 1.99 2.39 2bcpA1 GLU 137 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 2bcpA1 GLU 137 HG3 -0.00 0.01 -0.16 -0.04 2.34 2.16 2bcpA1 ASN 138 H 0.01 0.14 0.21 -0.55 8.53 8.34 2bcpA1 ASN 138 HA -0.01 0.01 0.34 -0.75 4.76 4.34 2bcpA1 ASN 138 HB2 -0.02 0.11 0.27 -0.04 2.88 3.20 2bcpA1 ASN 138 HB3 -0.04 0.04 0.40 -0.04 2.79 3.16 2bcpA1 ASN 138 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.92 2bcpA1 ASN 138 HD22 -0.02 0.07 -0.02 -0.04 7.74 7.73 2bcpA1 LEU 139 H 0.01 0.44 -0.11 -0.55 8.37 8.16 2bcpA1 LEU 139 HA -0.07 0.09 0.82 -0.75 4.35 4.43 2bcpA1 LEU 139 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.55 2bcpA1 LEU 139 HB3 0.02 0.05 0.19 -0.04 1.64 1.85 2bcpA1 LEU 139 HG -0.15 -0.06 -0.17 -0.04 1.64 1.22 2bcpA1 LEU 139 HD13 -0.15 0.04 -0.04 -0.04 0.93 0.73 2bcpA1 LEU 139 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.82 2bcpA1 GLN 140 H -0.10 0.90 0.38 -0.55 8.47 9.09 2bcpA1 GLN 140 HA 0.07 0.15 1.12 -0.75 4.36 4.94 2bcpA1 GLN 140 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.09 2bcpA1 GLN 140 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 2bcpA1 GLN 140 HG2 -0.03 0.11 -0.27 -0.04 2.40 2.17 2bcpA1 GLN 140 HG3 0.02 0.02 -0.09 -0.04 2.39 2.30 2bcpA1 GLN 140 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2bcpA1 GLN 140 HE22 0.06 0.01 0.08 -0.04 7.69 7.80 2bcpA1 PHE 141 H 0.27 0.20 0.27 -0.55 8.34 8.53 2bcpA1 PHE 141 HA -0.01 0.16 0.94 -0.75 4.62 4.95 2bcpA1 PHE 141 HB2 0.09 0.14 0.14 -0.04 3.15 3.48 2bcpA1 PHE 141 HB3 -0.04 -0.06 0.05 -0.04 3.06 2.97 2bcpA1 PHE 141 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2bcpA1 PHE 141 HE2 0.01 0.01 -0.21 -0.04 7.38 7.16 2bcpA1 PHE 141 HZ 0.03 -0.01 -0.24 -0.04 7.32 7.06 2bcpA1 VAL 142 H 0.12 0.29 0.22 -0.55 8.24 8.32 2bcpA1 VAL 142 HA 0.14 0.15 0.92 -0.75 4.13 4.59 2bcpA1 VAL 142 HB 0.07 0.01 0.17 -0.04 2.12 2.33 2bcpA1 VAL 142 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 2bcpA1 VAL 142 HG23 0.05 0.02 -0.25 -0.04 0.95 0.73 2bcpA1 LYS 143 H 0.19 0.16 0.04 -0.55 8.42 8.26 2bcpA1 LYS 143 HA 0.21 0.03 0.38 -0.75 4.32 4.18 2bcpA1 LYS 143 HB2 0.05 0.31 0.14 -0.04 1.87 2.33 2bcpA1 LYS 143 HB3 0.05 -0.08 -0.06 -0.04 1.79 1.66 2bcpA1 LYS 143 HG2 -0.01 0.07 0.05 -0.04 1.46 1.52 2bcpA1 LYS 143 HG3 0.19 -0.08 -0.22 -0.04 1.46 1.31 2bcpA1 LYS 143 HD2 0.02 -0.08 0.08 -0.04 1.69 1.67 2bcpA1 LYS 143 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 2bcpA1 LYS 143 HE2 0.08 0.36 0.05 -0.04 2.99 3.44 2bcpA1 LYS 143 HE3 0.10 -0.09 0.02 -0.04 2.99 2.98 2bcpA1 LEU 144 H 0.21 0.15 0.13 -0.55 8.37 8.31 2bcpA1 LEU 144 HA 0.23 0.25 0.83 -0.75 4.35 4.91 2bcpA1 LEU 144 HB2 0.15 -0.10 0.12 -0.04 1.64 1.77 2bcpA1 LEU 144 HB3 0.15 -0.09 0.23 -0.04 1.64 1.89 2bcpA1 LEU 144 HG 0.36 -0.00 0.00 -0.04 1.64 1.96 2bcpA1 LEU 144 HD13 0.19 0.06 0.09 -0.04 0.93 1.23 2bcpA1 LEU 144 HD23 0.22 0.03 0.01 -0.04 0.89 1.11 2bcpA1 TYR 145 H 0.08 0.17 0.19 -0.55 8.29 8.17 2bcpA1 TYR 145 HA -1.17 0.16 0.45 -0.75 4.56 3.23 2bcpA1 TYR 145 HB2 -0.86 0.02 0.08 -0.04 3.06 2.26 2bcpA1 TYR 145 HB3 -0.10 -0.05 0.13 -0.04 2.98 2.92 2bcpA1 TYR 145 HD2 -0.40 -0.02 -0.05 -0.04 7.15 6.64 2bcpA1 TYR 145 HE2 0.01 0.07 -0.04 -0.04 6.85 6.84 2bcpA1 GLN 146 H 0.03 0.03 -0.04 -0.55 8.47 7.95 2bcpA1 GLN 146 HA -0.19 0.14 0.40 -0.75 4.36 3.96 2bcpA1 GLN 146 HB2 0.05 -0.07 0.10 -0.04 2.15 2.19 2bcpA1 GLN 146 HB3 0.01 0.14 0.01 -0.04 2.02 2.14 2bcpA1 GLN 146 HG2 0.05 0.11 0.05 -0.04 2.40 2.57 2bcpA1 GLN 146 HG3 0.09 0.06 0.05 -0.04 2.39 2.54 2bcpA1 GLN 146 HE21 0.10 -0.12 0.11 -0.04 6.97 7.02 2bcpA1 GLN 146 HE22 0.07 0.13 0.06 -0.04 7.69 7.91 2bcpA1 ASN 147 H 0.03 -0.06 -0.32 -0.55 8.53 7.64 2bcpA1 ASN 147 HA 0.04 0.13 0.41 -0.75 4.76 4.60 2bcpA1 ASN 147 HB2 0.12 0.00 0.12 -0.04 2.88 3.08 2bcpA1 ASN 147 HB3 0.13 0.32 0.09 -0.04 2.79 3.28 2bcpA1 ASN 147 HD21 0.24 0.55 0.07 -0.04 7.03 7.84 2bcpA1 ASN 147 HD22 0.14 0.01 0.06 -0.04 7.74 7.91 2bcpA1 SER 148 H -0.08 0.23 -0.32 -0.55 8.46 7.73 2bcpA1 SER 148 HA -0.05 0.08 0.48 -0.75 4.49 4.25 2bcpA1 SER 148 HB2 0.18 -0.05 0.10 -0.04 3.95 4.14 2bcpA1 SER 148 HB3 -0.03 0.09 0.18 -0.04 3.93 4.13 2bcpA1 ALA 149 H -0.36 0.59 0.05 -0.55 8.40 8.13 2bcpA1 ALA 149 HA -0.52 0.06 0.42 -0.75 4.34 3.54 2bcpA1 ALA 149 HB3 -0.24 0.00 0.09 -0.04 1.41 1.22 2bcpA1 ASP 150 H -0.14 0.58 -0.21 -0.55 8.40 8.09 2bcpA1 ASP 150 HA -0.06 0.00 0.38 -0.75 4.63 4.20 2bcpA1 ASP 150 HB2 -0.03 0.02 0.12 -0.04 2.71 2.79 2bcpA1 ASP 150 HB3 -0.02 0.17 0.18 -0.04 2.70 2.99 2bcpA1 VAL 151 H -0.11 0.38 -0.20 -0.55 8.24 7.75 2bcpA1 VAL 151 HA -0.03 0.01 0.42 -0.75 4.13 3.77 2bcpA1 VAL 151 HB -0.13 0.12 0.17 -0.04 2.12 2.24 2bcpA1 VAL 151 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 2bcpA1 VAL 151 HG23 0.03 0.04 0.06 -0.04 0.95 1.05 2bcpA1 ILE 152 H -0.38 0.48 -0.06 -0.55 8.25 7.74 2bcpA1 ILE 152 HA -0.33 0.07 0.34 -0.75 4.18 3.51 2bcpA1 ILE 152 HB -0.63 0.02 0.16 -0.04 1.89 1.40 2bcpA1 ILE 152 HG12 -1.02 0.21 0.05 -0.04 1.49 0.69 2bcpA1 ILE 152 HG13 -3.07 -0.11 -0.08 -0.04 1.21 -2.09 2bcpA1 ILE 152 HG23 -0.34 0.01 -0.12 -0.04 0.93 0.43 2bcpA1 ILE 152 HD13 -0.80 0.01 -0.12 -0.04 0.88 -0.08 2bcpA1 ALA 153 H -0.16 0.56 -0.20 -0.55 8.40 8.05 2bcpA1 ALA 153 HA -0.05 0.04 0.42 -0.75 4.34 3.99 2bcpA1 ALA 153 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 2bcpA1 LYS 154 H -0.05 0.60 0.06 -0.55 8.42 8.47 2bcpA1 LYS 154 HA -0.02 -0.02 0.43 -0.75 4.32 3.97 2bcpA1 LYS 154 HB2 -0.02 0.07 0.21 -0.04 1.87 2.08 2bcpA1 LYS 154 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2bcpA1 LYS 154 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 2bcpA1 LYS 154 HG3 -0.02 0.04 0.11 -0.04 1.46 1.55 2bcpA1 LYS 154 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2bcpA1 LYS 154 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2bcpA1 LYS 154 HE2 0.01 -0.11 0.05 -0.04 2.99 2.91 2bcpA1 LYS 154 HE3 0.00 -0.00 0.06 -0.04 2.99 3.01 2bcpA1 LEU 155 H -0.04 0.69 -0.24 -0.55 8.37 8.23 2bcpA1 LEU 155 HA 0.01 0.01 0.39 -0.75 4.35 4.01 2bcpA1 LEU 155 HB2 -0.06 0.16 0.12 -0.04 1.64 1.81 2bcpA1 LEU 155 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2bcpA1 LEU 155 HG 0.07 0.02 -0.01 -0.04 1.64 1.68 2bcpA1 LEU 155 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2bcpA1 LEU 155 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 2bcpA1 GLU 156 H -0.02 0.51 -0.68 -0.55 8.60 7.86 2bcpA1 GLU 156 HA -0.00 0.05 0.46 -0.75 4.29 4.04 2bcpA1 GLU 156 HB2 -0.01 0.07 0.12 -0.04 2.09 2.24 2bcpA1 GLU 156 HB3 0.00 -0.14 0.19 -0.04 1.99 2.00 2bcpA1 GLU 156 HG2 -0.03 0.17 0.31 -0.04 2.34 2.75 2bcpA1 GLU 156 HG3 -0.00 -0.18 0.09 -0.04 2.34 2.20 2bcpA1 ASN 157 H -0.00 0.48 -0.59 -0.55 8.53 7.86 2bcpA1 ASN 157 HA 0.00 0.01 0.75 -0.75 4.76 4.78 2bcpA1 ASN 157 HB2 -0.00 -0.01 0.15 -0.04 2.88 2.97 2bcpA1 ASN 157 HB3 -0.01 0.17 0.27 -0.04 2.79 3.18 2bcpA1 ASN 157 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.97 2bcpA1 ASN 157 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2bcpA1 LYS 158 H 0.00 0.17 0.15 -0.55 8.42 8.19 2bcpA1 LYS 158 HA 0.00 0.24 0.35 -0.75 4.32 4.16 2bcpA1 LYS 158 HB2 0.00 -0.07 0.08 -0.04 1.87 1.85 2bcpA1 LYS 158 HB3 0.00 0.01 0.12 -0.04 1.79 1.89 2bcpA1 LYS 158 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 2bcpA1 LYS 158 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2bcpA1 LYS 158 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 2bcpA1 LYS 158 HD3 0.01 -0.05 0.05 -0.04 1.68 1.64 2bcpA1 LYS 158 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2bcpA1 LYS 158 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 2bcpA1 ASP 159 H -0.00 -0.01 -0.67 -0.55 8.40 7.17 2bcpA1 ASP 159 HA -0.00 0.11 0.55 -0.75 4.63 4.53 2bcpA1 ASP 159 HB2 -0.01 0.00 -0.01 -0.04 2.71 2.65 2bcpA1 ASP 159 HB3 -0.01 0.00 0.05 -0.04 2.70 2.70 2bcpA1 ILE 160 H -0.01 0.56 -0.19 -0.55 8.25 8.07 2bcpA1 ILE 160 HA -0.02 -0.01 0.63 -0.75 4.18 4.02 2bcpA1 ILE 160 HB -0.00 0.25 0.21 -0.04 1.89 2.31 2bcpA1 ILE 160 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2bcpA1 ILE 160 HG13 -0.01 -0.03 -0.09 -0.04 1.21 1.05 2bcpA1 ILE 160 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 2bcpA1 ILE 160 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.72 2bcpA1 LYS 161 H -0.02 0.09 0.15 -0.55 8.42 8.08 2bcpA1 LYS 161 HA -0.00 0.31 0.91 -0.75 4.32 4.77 2bcpA1 LYS 161 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 2bcpA1 LYS 161 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.79 2bcpA1 LYS 161 HG2 -0.00 0.10 -0.12 -0.04 1.46 1.40 2bcpA1 LYS 161 HG3 -0.01 0.02 -0.39 -0.04 1.46 1.04 2bcpA1 LYS 161 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2bcpA1 LYS 161 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 2bcpA1 LYS 161 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2bcpA1 LYS 161 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2bcpA1 ARG 162 H -0.04 0.01 0.19 -0.55 8.46 8.07 2bcpA1 ARG 162 HA -0.05 0.32 1.17 -0.75 4.34 5.03 2bcpA1 ARG 162 HB2 -0.03 -0.16 0.20 -0.04 1.90 1.86 2bcpA1 ARG 162 HB3 -0.04 0.08 0.07 -0.04 1.80 1.86 2bcpA1 ARG 162 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 2bcpA1 ARG 162 HG3 -0.02 -0.09 -0.25 -0.04 1.67 1.28 2bcpA1 ARG 162 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2bcpA1 ARG 162 HD3 -0.00 0.07 0.05 -0.04 3.22 3.29 2bcpA1 VAL 163 H -0.13 0.96 0.34 -0.55 8.24 8.87 2bcpA1 VAL 163 HA -0.23 0.22 1.11 -0.75 4.13 4.48 2bcpA1 VAL 163 HB -0.46 -0.00 -0.06 -0.04 2.12 1.56 2bcpA1 VAL 163 HG13 -1.05 -0.03 -0.30 -0.04 0.97 -0.44 2bcpA1 VAL 163 HG23 -0.43 0.01 -0.28 -0.04 0.95 0.21 2bcpA1 ALA 164 H -0.20 0.66 0.39 -0.55 8.40 8.70 2bcpA1 ALA 164 HA -0.16 0.23 1.04 -0.75 4.34 4.70 2bcpA1 ALA 164 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.27 2bcpA1 VAL 165 H -0.11 0.68 0.32 -0.55 8.24 8.58 2bcpA1 VAL 165 HA -0.08 0.12 0.98 -0.75 4.13 4.40 2bcpA1 VAL 165 HB -0.01 -0.04 0.11 -0.04 2.12 2.13 2bcpA1 VAL 165 HG13 0.02 0.03 -0.13 -0.04 0.97 0.86 2bcpA1 VAL 165 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 2bcpA1 VAL 166 H -0.07 0.76 0.33 -0.55 8.24 8.71 2bcpA1 VAL 166 HA -0.03 0.18 0.97 -0.75 4.13 4.50 2bcpA1 VAL 166 HB -0.09 -0.04 0.24 -0.04 2.12 2.20 2bcpA1 VAL 166 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.75 2bcpA1 VAL 166 HG23 -0.06 0.02 -0.15 -0.04 0.95 0.71 2bcpA1 GLY 167 H 0.00 0.81 0.26 -0.55 8.43 8.96 2bcpA1 GLY 167 HA2 -0.01 -0.10 0.49 -0.51 4.01 3.87 2bcpA1 GLY 167 HA3 -0.04 0.33 0.85 -0.51 4.01 4.63 2bcpA1 ALA 168 H -0.00 0.11 0.13 -0.55 8.40 8.09 2bcpA1 ALA 168 HA 0.04 0.27 0.80 -0.75 4.34 4.70 2bcpA1 ALA 168 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 2bcpA1 GLY 169 H -0.03 0.17 -0.26 -0.55 8.43 7.77 2bcpA1 GLY 169 HA2 0.04 0.03 0.57 -0.51 4.01 4.14 2bcpA1 GLY 169 HA3 -0.02 0.08 0.35 -0.51 4.01 3.92 2bcpA1 TYR 170 H 0.09 0.18 0.13 -0.55 8.29 8.14 2bcpA1 TYR 170 HA -0.03 0.15 0.35 -0.75 4.56 4.27 2bcpA1 TYR 170 HB2 -0.06 0.09 0.07 -0.04 3.06 3.12 2bcpA1 TYR 170 HB3 -0.11 0.01 0.10 -0.04 2.98 2.94 2bcpA1 TYR 170 HD2 -0.13 0.01 -0.11 -0.04 7.15 6.88 2bcpA1 TYR 170 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.77 2bcpA1 ILE 171 H -0.64 0.04 -0.21 -0.55 8.25 6.88 2bcpA1 ILE 171 HA -0.17 0.10 0.38 -0.75 4.18 3.74 2bcpA1 ILE 171 HB -0.24 -0.02 0.05 -0.04 1.89 1.64 2bcpA1 ILE 171 HG12 -0.30 0.03 -0.03 -0.04 1.49 1.15 2bcpA1 ILE 171 HG13 -1.29 -0.09 0.01 -0.04 1.21 -0.20 2bcpA1 ILE 171 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 2bcpA1 ILE 171 HD13 0.09 0.02 -0.03 -0.04 0.88 0.92 2bcpA1 GLY 172 H -0.09 0.02 -0.26 -0.55 8.43 7.55 2bcpA1 GLY 172 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 2bcpA1 GLY 172 HA3 -0.01 0.49 0.28 -0.51 4.01 4.26 2bcpA1 VAL 173 H -0.00 0.38 -0.35 -0.55 8.24 7.72 2bcpA1 VAL 173 HA 0.03 0.08 0.33 -0.75 4.13 3.82 2bcpA1 VAL 173 HB 0.02 0.01 0.05 -0.04 2.12 2.16 2bcpA1 VAL 173 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.71 2bcpA1 VAL 173 HG23 0.04 0.03 -0.10 -0.04 0.95 0.88 2bcpA1 GLU 174 H 0.00 0.45 -0.18 -0.55 8.60 8.32 2bcpA1 GLU 174 HA -0.08 0.08 0.42 -0.75 4.29 3.96 2bcpA1 GLU 174 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2bcpA1 GLU 174 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 2bcpA1 GLU 174 HG2 0.00 -0.02 0.03 -0.04 2.34 2.30 2bcpA1 GLU 174 HG3 0.08 0.45 0.19 -0.04 2.34 3.02 2bcpA1 LEU 175 H -0.00 0.43 -0.25 -0.55 8.37 8.00 2bcpA1 LEU 175 HA -0.10 0.02 0.42 -0.75 4.35 3.94 2bcpA1 LEU 175 HB2 0.08 0.09 0.06 -0.04 1.64 1.83 2bcpA1 LEU 175 HB3 0.20 0.01 -0.06 -0.04 1.64 1.74 2bcpA1 LEU 175 HG 0.01 0.17 0.02 -0.04 1.64 1.79 2bcpA1 LEU 175 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 2bcpA1 LEU 175 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 2bcpA1 ALA 176 H 0.04 0.49 -0.28 -0.55 8.40 8.10 2bcpA1 ALA 176 HA 0.17 0.02 0.33 -0.75 4.34 4.11 2bcpA1 ALA 176 HB3 0.05 0.03 0.03 -0.04 1.41 1.47 2bcpA1 GLU 177 H -0.06 0.42 -0.16 -0.55 8.60 8.25 2bcpA1 GLU 177 HA -0.03 0.09 0.39 -0.75 4.29 3.99 2bcpA1 GLU 177 HB2 -0.61 -0.04 0.08 -0.04 2.09 1.49 2bcpA1 GLU 177 HB3 -0.27 0.05 0.18 -0.04 1.99 1.91 2bcpA1 GLU 177 HG2 -0.29 0.09 -0.35 -0.04 2.34 1.74 2bcpA1 GLU 177 HG3 -1.14 0.04 0.02 -0.04 2.34 1.23 2bcpA1 ALA 178 H -0.10 0.44 -0.23 -0.55 8.40 7.96 2bcpA1 ALA 178 HA -0.09 0.05 0.39 -0.75 4.34 3.94 2bcpA1 ALA 178 HB3 -0.24 -0.02 0.12 -0.04 1.41 1.22 2bcpA1 PHE 179 H -0.02 0.55 -0.19 -0.55 8.34 8.14 2bcpA1 PHE 179 HA -0.01 0.08 0.33 -0.75 4.62 4.26 2bcpA1 PHE 179 HB2 -0.01 0.06 0.01 -0.04 3.15 3.17 2bcpA1 PHE 179 HB3 -0.01 -0.01 -0.18 -0.04 3.06 2.82 2bcpA1 PHE 179 HD2 -0.03 0.10 -0.15 -0.04 7.28 7.16 2bcpA1 PHE 179 HE2 -0.05 -0.04 -0.14 -0.04 7.38 7.11 2bcpA1 PHE 179 HZ -0.05 -0.07 -0.13 -0.04 7.32 7.03 2bcpA1 GLN 180 H 0.16 0.44 -0.24 -0.55 8.47 8.28 2bcpA1 GLN 180 HA 0.11 0.25 0.45 -0.75 4.36 4.42 2bcpA1 GLN 180 HB2 0.16 -0.04 0.08 -0.04 2.15 2.31 2bcpA1 GLN 180 HB3 0.27 0.02 0.14 -0.04 2.02 2.40 2bcpA1 GLN 180 HG2 0.09 0.02 0.06 -0.04 2.40 2.54 2bcpA1 GLN 180 HG3 0.16 -0.04 -0.05 -0.04 2.39 2.42 2bcpA1 GLN 180 HE21 0.04 -0.10 0.00 -0.04 6.97 6.86 2bcpA1 GLN 180 HE22 0.04 -0.03 0.07 -0.04 7.69 7.73 2bcpA1 ARG 181 H 0.10 0.60 -0.12 -0.55 8.46 8.49 2bcpA1 ARG 181 HA 0.12 0.00 0.42 -0.75 4.34 4.14 2bcpA1 ARG 181 HB2 0.03 0.06 0.21 -0.04 1.90 2.16 2bcpA1 ARG 181 HB3 0.07 0.09 0.09 -0.04 1.80 2.00 2bcpA1 ARG 181 HG2 0.26 -0.06 0.06 -0.04 1.67 1.89 2bcpA1 ARG 181 HG3 0.13 0.22 0.10 -0.04 1.67 2.09 2bcpA1 ARG 181 HD2 0.04 -0.17 0.00 -0.04 3.22 3.05 2bcpA1 ARG 181 HD3 -0.05 -0.12 -0.08 -0.04 3.22 2.93 2bcpA1 LYS 182 H 0.05 0.27 -0.37 -0.55 8.42 7.81 2bcpA1 LYS 182 HA 0.03 0.05 0.44 -0.75 4.32 4.08 2bcpA1 LYS 182 HB2 -0.02 0.10 0.07 -0.04 1.87 1.98 2bcpA1 LYS 182 HB3 0.08 0.01 0.05 -0.04 1.79 1.88 2bcpA1 LYS 182 HG2 0.03 -0.11 0.01 -0.04 1.46 1.35 2bcpA1 LYS 182 HG3 0.03 0.00 0.09 -0.04 1.46 1.54 2bcpA1 LYS 182 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 2bcpA1 LYS 182 HD3 -0.03 0.32 0.14 -0.04 1.68 2.07 2bcpA1 LYS 182 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 2bcpA1 LYS 182 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 2bcpA1 GLY 183 H 0.07 0.36 -0.69 -0.55 8.43 7.63 2bcpA1 GLY 183 HA2 0.05 0.03 0.30 -0.51 4.01 3.87 2bcpA1 GLY 183 HA3 0.04 0.05 0.69 -0.51 4.01 4.29 2bcpA1 LYS 184 H 0.09 0.46 0.06 -0.55 8.42 8.48 2bcpA1 LYS 184 HA 0.03 0.20 0.72 -0.75 4.32 4.52 2bcpA1 LYS 184 HB2 0.11 -0.11 -0.23 -0.04 1.87 1.59 2bcpA1 LYS 184 HB3 0.00 -0.08 -0.16 -0.04 1.79 1.51 2bcpA1 LYS 184 HG2 0.13 0.06 -0.15 -0.04 1.46 1.45 2bcpA1 LYS 184 HG3 0.13 -0.14 -0.17 -0.04 1.46 1.23 2bcpA1 LYS 184 HD2 0.02 -0.03 -0.17 -0.04 1.69 1.47 2bcpA1 LYS 184 HD3 0.04 0.05 -0.25 -0.04 1.68 1.47 2bcpA1 LYS 184 HE2 0.06 0.00 -0.10 -0.04 2.99 2.91 2bcpA1 LYS 184 HE3 0.05 -0.14 -0.03 -0.04 2.99 2.83 2bcpA1 GLU 185 H -0.01 0.71 0.41 -0.55 8.60 9.16 2bcpA1 GLU 185 HA 0.00 0.15 0.74 -0.75 4.29 4.43 2bcpA1 GLU 185 HB2 -0.02 -0.00 0.28 -0.04 2.09 2.31 2bcpA1 GLU 185 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.92 2bcpA1 GLU 185 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 2bcpA1 GLU 185 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 2bcpA1 VAL 186 H -0.01 0.30 0.20 -0.55 8.24 8.18 2bcpA1 VAL 186 HA -0.08 0.44 1.21 -0.75 4.13 4.94 2bcpA1 VAL 186 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 2bcpA1 VAL 186 HG13 -0.01 -0.05 -0.21 -0.04 0.97 0.66 2bcpA1 VAL 186 HG23 0.08 0.07 -0.34 -0.04 0.95 0.71 2bcpA1 VAL 187 H -0.14 0.53 0.34 -0.55 8.24 8.43 2bcpA1 VAL 187 HA -0.17 0.25 0.94 -0.75 4.13 4.39 2bcpA1 VAL 187 HB -0.26 0.06 -0.09 -0.04 2.12 1.79 2bcpA1 VAL 187 HG13 -0.27 0.01 0.03 -0.04 0.97 0.69 2bcpA1 VAL 187 HG23 -0.68 -0.02 -0.26 -0.04 0.95 -0.04 2bcpA1 LEU 188 H -0.15 0.81 0.24 -0.55 8.37 8.73 2bcpA1 LEU 188 HA -0.05 0.17 0.91 -0.75 4.35 4.63 2bcpA1 LEU 188 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.58 2bcpA1 LEU 188 HB3 -0.07 -0.01 0.09 -0.04 1.64 1.61 2bcpA1 LEU 188 HG 0.24 -0.09 -0.35 -0.04 1.64 1.40 2bcpA1 LEU 188 HD13 0.05 0.07 -0.17 -0.04 0.93 0.83 2bcpA1 LEU 188 HD23 0.15 -0.02 -0.13 -0.04 0.89 0.85 2bcpA1 ILE 189 H -0.03 0.74 0.31 -0.55 8.25 8.72 2bcpA1 ILE 189 HA 0.03 0.30 0.90 -0.75 4.18 4.65 2bcpA1 ILE 189 HB -0.02 -0.08 0.02 -0.04 1.89 1.77 2bcpA1 ILE 189 HG12 -0.18 0.07 -0.25 -0.04 1.49 1.09 2bcpA1 ILE 189 HG13 -0.18 -0.02 -0.47 -0.04 1.21 0.50 2bcpA1 ILE 189 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 2bcpA1 ILE 189 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.53 2bcpA1 ASP 190 H 0.17 0.59 0.21 -0.55 8.40 8.82 2bcpA1 ASP 190 HA 0.04 0.03 0.71 -0.75 4.63 4.66 2bcpA1 ASP 190 HB2 0.11 0.01 -0.30 -0.04 2.71 2.49 2bcpA1 ASP 190 HB3 0.03 0.18 0.01 -0.04 2.70 2.88 2bcpA1 VAL 191 H 0.02 0.10 0.18 -0.55 8.24 8.00 2bcpA1 VAL 191 HA 0.04 0.12 0.21 -0.75 4.13 3.75 2bcpA1 VAL 191 HB 0.01 0.02 0.09 -0.04 2.12 2.21 2bcpA1 VAL 191 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2bcpA1 VAL 191 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2bcpA1 VAL 192 H -0.02 -0.05 -0.17 -0.55 8.24 7.46 2bcpA1 VAL 192 HA -0.01 0.22 0.64 -0.75 4.13 4.22 2bcpA1 VAL 192 HB -0.06 -0.00 0.08 -0.04 2.12 2.10 2bcpA1 VAL 192 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2bcpA1 VAL 192 HG23 -0.13 -0.04 -0.02 -0.04 0.95 0.72 2bcpA1 ASP 193 H -0.03 0.16 0.13 -0.55 8.40 8.11 2bcpA1 ASP 193 HA 0.07 0.13 0.31 -0.75 4.63 4.39 2bcpA1 ASP 193 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 2bcpA1 ASP 193 HB3 0.04 0.06 0.12 -0.04 2.70 2.88 2bcpA1 THR 194 H -0.29 0.12 -0.45 -0.55 8.28 7.11 2bcpA1 THR 194 HA -0.78 0.16 0.42 -0.75 4.39 3.44 2bcpA1 THR 194 HB -0.08 0.11 -0.36 -0.04 4.32 3.95 2bcpA1 THR 194 HG23 -0.09 0.01 -0.27 -0.04 1.22 0.83 2bcpA1 CYS 195 H -0.31 0.19 0.06 -0.55 8.50 7.89 2bcpA1 CYS 195 HA -0.26 0.11 0.75 -0.75 4.58 4.43 2bcpA1 CYS 195 HB2 -0.00 0.09 0.11 -0.04 2.97 3.13 2bcpA1 CYS 195 HB3 0.01 0.02 0.02 -0.04 2.97 2.99 2bcpA1 LEU 196 H 0.01 0.59 0.22 -0.55 8.37 8.64 2bcpA1 LEU 196 HA 0.15 -0.10 0.31 -0.75 4.35 3.95 2bcpA1 LEU 196 HB2 0.12 0.14 -0.15 -0.04 1.64 1.70 2bcpA1 LEU 196 HB3 0.30 -0.05 0.06 -0.04 1.64 1.91 2bcpA1 LEU 196 HG 0.01 -0.00 -0.28 -0.04 1.64 1.33 2bcpA1 LEU 196 HD13 -0.15 0.03 -0.16 -0.04 0.93 0.60 2bcpA1 LEU 196 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.75 2bcpA1 ALA 197 H 0.01 0.10 -0.55 -0.55 8.40 7.42 2bcpA1 ALA 197 HA 0.04 0.18 0.25 -0.75 4.34 4.05 2bcpA1 ALA 197 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 2bcpA1 GLY 198 H 0.17 -0.02 -0.35 -0.55 8.43 7.68 2bcpA1 GLY 198 HA2 -0.06 0.16 0.48 -0.51 4.01 4.08 2bcpA1 GLY 198 HA3 0.01 -0.01 0.26 -0.51 4.01 3.77 2bcpA1 TYR 199 H 0.24 0.38 -0.30 -0.55 8.29 8.06 2bcpA1 TYR 199 HA -0.15 0.27 0.98 -0.75 4.56 4.90 2bcpA1 TYR 199 HB2 0.08 -0.05 -0.07 -0.04 3.06 2.98 2bcpA1 TYR 199 HB3 -0.40 0.03 -0.05 -0.04 2.98 2.51 2bcpA1 TYR 199 HD2 -0.03 -0.06 -0.19 -0.04 7.15 6.83 2bcpA1 TYR 199 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2bcpA1 TYR 200 H 0.20 0.40 0.11 -0.55 8.29 8.45 2bcpA1 TYR 200 HA 0.02 0.17 0.85 -0.75 4.56 4.84 2bcpA1 TYR 200 HB2 0.03 0.03 -0.09 -0.04 3.06 2.98 2bcpA1 TYR 200 HB3 0.01 -0.06 -0.02 -0.04 2.98 2.87 2bcpA1 TYR 200 HD2 0.05 -0.03 -0.12 -0.04 7.15 7.00 2bcpA1 TYR 200 HE2 -0.01 0.03 -0.21 -0.04 6.85 6.62 2bcpA1 ASP 201 H 0.08 0.13 0.10 -0.55 8.40 8.16 2bcpA1 ASP 201 HA 0.03 0.17 0.56 -0.75 4.63 4.63 2bcpA1 ASP 201 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 2bcpA1 ASP 201 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2bcpA1 ARG 202 H 0.02 0.19 0.13 -0.55 8.46 8.24 2bcpA1 ARG 202 HA 0.02 0.07 0.26 -0.75 4.34 3.94 2bcpA1 ARG 202 HB2 0.01 0.03 0.12 -0.04 1.90 2.01 2bcpA1 ARG 202 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 2bcpA1 ARG 202 HG2 0.01 0.08 -0.03 -0.04 1.67 1.69 2bcpA1 ARG 202 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 2bcpA1 ARG 202 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.09 2bcpA1 ARG 202 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2bcpA1 ASP 203 H 0.02 0.05 -0.33 -0.55 8.40 7.59 2bcpA1 ASP 203 HA 0.01 0.15 0.39 -0.75 4.63 4.43 2bcpA1 ASP 203 HB2 0.02 -0.09 0.00 -0.04 2.71 2.60 2bcpA1 ASP 203 HB3 0.01 0.09 -0.08 -0.04 2.70 2.67 2bcpA1 LEU 204 H 0.04 0.17 -0.17 -0.55 8.37 7.86 2bcpA1 LEU 204 HA -0.01 0.15 0.45 -0.75 4.35 4.18 2bcpA1 LEU 204 HB2 0.12 0.01 -0.01 -0.04 1.64 1.72 2bcpA1 LEU 204 HB3 -0.04 0.04 -0.06 -0.04 1.64 1.53 2bcpA1 LEU 204 HG 0.06 -0.10 -0.05 -0.04 1.64 1.50 2bcpA1 LEU 204 HD13 0.17 0.01 -0.11 -0.04 0.93 0.95 2bcpA1 LEU 204 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 2bcpA1 THR 205 H 0.04 0.41 -0.21 -0.55 8.28 7.97 2bcpA1 THR 205 HA -0.03 0.04 0.33 -0.75 4.39 3.99 2bcpA1 THR 205 HB -0.01 0.04 -0.04 -0.04 4.32 4.26 2bcpA1 THR 205 HG23 0.09 0.01 -0.28 -0.04 1.22 1.00 2bcpA1 ASP 206 H 0.02 0.49 -0.30 -0.55 8.40 8.07 2bcpA1 ASP 206 HA 0.06 0.02 0.38 -0.75 4.63 4.34 2bcpA1 ASP 206 HB2 0.02 0.17 0.16 -0.04 2.71 3.02 2bcpA1 ASP 206 HB3 0.03 0.00 -0.03 -0.04 2.70 2.65 2bcpA1 LEU 207 H 0.00 0.28 -0.36 -0.55 8.37 7.75 2bcpA1 LEU 207 HA 0.01 0.07 0.38 -0.75 4.35 4.05 2bcpA1 LEU 207 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 2bcpA1 LEU 207 HB3 -0.02 0.10 0.15 -0.04 1.64 1.82 2bcpA1 LEU 207 HG -0.03 0.00 -0.32 -0.04 1.64 1.26 2bcpA1 LEU 207 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2bcpA1 LEU 207 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 2bcpA1 MET 208 H -0.03 0.49 -0.20 -0.55 8.47 8.18 2bcpA1 MET 208 HA -0.03 0.08 0.40 -0.75 4.52 4.21 2bcpA1 MET 208 HB2 -0.11 0.03 0.03 -0.04 2.15 2.06 2bcpA1 MET 208 HB3 -0.03 0.03 0.08 -0.04 2.03 2.08 2bcpA1 MET 208 HG2 -0.08 -0.09 -0.12 -0.04 2.63 2.30 2bcpA1 MET 208 HG3 -0.00 -0.01 -0.23 -0.04 2.56 2.27 2bcpA1 MET 208 HE3 -0.16 -0.00 -0.11 -0.04 2.10 1.79 2bcpA1 ALA 209 H 0.06 0.66 -0.18 -0.55 8.40 8.39 2bcpA1 ALA 209 HA 0.14 -0.03 0.37 -0.75 4.34 4.06 2bcpA1 ALA 209 HB3 0.20 0.00 0.10 -0.04 1.41 1.68 2bcpA1 LYS 210 H 0.05 0.60 -0.17 -0.55 8.42 8.35 2bcpA1 LYS 210 HA 0.03 0.01 0.41 -0.75 4.32 4.01 2bcpA1 LYS 210 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 2bcpA1 LYS 210 HB3 0.02 0.10 0.09 -0.04 1.79 1.97 2bcpA1 LYS 210 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2bcpA1 LYS 210 HG3 0.02 0.01 -0.09 -0.04 1.46 1.36 2bcpA1 LYS 210 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 2bcpA1 LYS 210 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2bcpA1 LYS 210 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2bcpA1 LYS 210 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 2bcpA1 ASN 211 H 0.04 0.45 -0.31 -0.55 8.53 8.17 2bcpA1 ASN 211 HA 0.09 0.03 0.36 -0.75 4.76 4.49 2bcpA1 ASN 211 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2bcpA1 ASN 211 HB3 0.03 0.18 0.22 -0.04 2.79 3.17 2bcpA1 ASN 211 HD21 -0.02 0.32 -0.14 -0.04 7.03 7.15 2bcpA1 ASN 211 HD22 -0.03 -0.15 -0.02 -0.04 7.74 7.50 2bcpA1 MET 212 H 0.08 0.48 -0.12 -0.55 8.47 8.36 2bcpA1 MET 212 HA 0.23 0.02 0.30 -0.75 4.52 4.31 2bcpA1 MET 212 HB2 0.08 0.08 0.10 -0.04 2.15 2.36 2bcpA1 MET 212 HB3 0.09 -0.05 -0.09 -0.04 2.03 1.94 2bcpA1 MET 212 HG2 0.08 -0.02 -0.04 -0.04 2.63 2.62 2bcpA1 MET 212 HG3 0.06 0.14 -0.01 -0.04 2.56 2.72 2bcpA1 MET 212 HE3 0.19 -0.01 -0.11 -0.04 2.10 2.12 2bcpA1 GLU 213 H 0.05 0.54 -0.14 -0.55 8.60 8.51 2bcpA1 GLU 213 HA -0.00 0.31 0.51 -0.75 4.29 4.36 2bcpA1 GLU 213 HB2 0.01 0.09 0.22 -0.04 2.09 2.37 2bcpA1 GLU 213 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2bcpA1 GLU 213 HG2 -0.04 0.05 0.14 -0.04 2.34 2.45 2bcpA1 GLU 213 HG3 -0.06 -0.07 0.06 -0.04 2.34 2.23 2bcpA1 GLU 214 H 0.06 0.67 -0.14 -0.55 8.60 8.64 2bcpA1 GLU 214 HA -0.05 0.01 0.48 -0.75 4.29 3.98 2bcpA1 GLU 214 HB2 0.06 0.12 0.12 -0.04 2.09 2.35 2bcpA1 GLU 214 HB3 -0.10 -0.06 0.19 -0.04 1.99 1.98 2bcpA1 GLU 214 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.26 2bcpA1 GLU 214 HG3 0.01 0.13 0.07 -0.04 2.34 2.51 2bcpA1 HIS 215 H 0.06 0.33 -0.88 -0.55 8.41 7.37 2bcpA1 HIS 215 HA -0.21 0.18 0.93 -0.75 4.63 4.77 2bcpA1 HIS 215 HB2 -0.33 0.07 0.10 -0.04 3.26 3.06 2bcpA1 HIS 215 HB3 -0.64 -0.06 0.18 -0.04 3.20 2.64 2bcpA1 HIS 215 HD2 -0.86 -0.02 0.03 -0.04 6.97 6.08 2bcpA1 HIS 215 HE1 -0.12 -0.06 -0.01 -0.04 7.75 7.52 2bcpA1 GLY 216 H -0.02 0.44 0.01 -0.55 8.43 8.31 2bcpA1 GLY 216 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 2bcpA1 GLY 216 HA3 -0.00 0.18 0.74 -0.51 4.01 4.41 2bcpA1 ILE 217 H 0.06 0.31 -0.12 -0.55 8.25 7.94 2bcpA1 ILE 217 HA 0.01 0.12 0.63 -0.75 4.18 4.19 2bcpA1 ILE 217 HB 0.07 0.02 -0.16 -0.04 1.89 1.77 2bcpA1 ILE 217 HG12 0.09 0.02 -0.11 -0.04 1.49 1.46 2bcpA1 ILE 217 HG13 0.16 0.11 -0.13 -0.04 1.21 1.31 2bcpA1 ILE 217 HG23 -0.00 -0.05 -0.30 -0.04 0.93 0.54 2bcpA1 ILE 217 HD13 0.16 -0.04 -0.26 -0.04 0.88 0.69 2bcpA1 GLN 218 H -0.06 0.76 0.40 -0.55 8.47 9.02 2bcpA1 GLN 218 HA -0.08 0.10 0.75 -0.75 4.36 4.38 2bcpA1 GLN 218 HB2 -0.06 0.07 0.10 -0.04 2.15 2.21 2bcpA1 GLN 218 HB3 -0.12 0.06 0.28 -0.04 2.02 2.20 2bcpA1 GLN 218 HG2 -0.17 -0.08 -0.42 -0.04 2.40 1.69 2bcpA1 GLN 218 HG3 -0.07 0.02 -0.01 -0.04 2.39 2.28 2bcpA1 GLN 218 HE21 0.14 -0.02 -0.05 -0.04 6.97 7.00 2bcpA1 GLN 218 HE22 0.04 0.03 -0.05 -0.04 7.69 7.66 2bcpA1 LEU 219 H -0.17 0.21 0.16 -0.55 8.37 8.03 2bcpA1 LEU 219 HA -0.43 0.12 0.88 -0.75 4.35 4.16 2bcpA1 LEU 219 HB2 -0.34 0.03 0.14 -0.04 1.64 1.43 2bcpA1 LEU 219 HB3 -1.11 -0.08 0.01 -0.04 1.64 0.41 2bcpA1 LEU 219 HG -0.17 0.13 -0.07 -0.04 1.64 1.49 2bcpA1 LEU 219 HD13 -0.11 0.04 -0.01 -0.04 0.93 0.80 2bcpA1 LEU 219 HD23 -0.24 -0.01 -0.25 -0.04 0.89 0.36 2bcpA1 ALA 220 H -0.36 0.74 0.19 -0.55 8.40 8.43 2bcpA1 ALA 220 HA -0.08 0.23 0.79 -0.75 4.34 4.53 2bcpA1 ALA 220 HB3 -0.13 -0.02 -0.11 -0.04 1.41 1.11 2bcpA1 PHE 221 H -0.20 0.13 -0.19 -0.55 8.34 7.53 2bcpA1 PHE 221 HA 0.00 0.02 0.61 -0.75 4.62 4.50 2bcpA1 PHE 221 HB2 0.01 0.04 -0.07 -0.04 3.15 3.09 2bcpA1 PHE 221 HB3 0.01 0.09 -0.01 -0.04 3.06 3.11 2bcpA1 PHE 221 HD2 -0.00 0.08 -0.17 -0.04 7.28 7.14 2bcpA1 PHE 221 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.18 2bcpA1 PHE 221 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 2bcpA1 GLY 222 H 0.14 0.42 -0.14 -0.55 8.43 8.30 2bcpA1 GLY 222 HA2 0.06 0.20 0.16 -0.51 4.01 3.92 2bcpA1 GLY 222 HA3 0.08 0.02 0.37 -0.51 4.01 3.97 2bcpA1 GLU 223 H 0.09 0.42 -0.14 -0.55 8.60 8.42 2bcpA1 GLU 223 HA 0.05 0.15 0.83 -0.75 4.29 4.57 2bcpA1 GLU 223 HB2 0.09 0.16 -0.12 -0.04 2.09 2.17 2bcpA1 GLU 223 HB3 0.09 -0.14 -0.19 -0.04 1.99 1.70 2bcpA1 GLU 223 HG2 0.06 -0.06 -0.13 -0.04 2.34 2.18 2bcpA1 GLU 223 HG3 0.08 0.20 -0.62 -0.04 2.34 1.95 2bcpA1 THR 224 H 0.03 0.17 0.10 -0.55 8.28 8.04 2bcpA1 THR 224 HA 0.02 0.07 0.77 -0.75 4.39 4.50 2bcpA1 THR 224 HB 0.01 -0.03 0.14 -0.04 4.32 4.41 2bcpA1 THR 224 HG23 0.01 0.04 -0.15 -0.04 1.22 1.07 2bcpA1 VAL 225 H 0.02 0.11 0.06 -0.55 8.24 7.87 2bcpA1 VAL 225 HA 0.03 0.03 0.44 -0.75 4.13 3.88 2bcpA1 VAL 225 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 2bcpA1 VAL 225 HG13 0.00 0.01 -0.28 -0.04 0.97 0.66 2bcpA1 VAL 225 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 2bcpA1 LYS 226 H 0.01 0.88 0.61 -0.55 8.42 9.37 2bcpA1 LYS 226 HA 0.00 0.17 0.85 -0.75 4.32 4.59 2bcpA1 LYS 226 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 2bcpA1 LYS 226 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 2bcpA1 LYS 226 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.32 2bcpA1 LYS 226 HG3 0.00 -0.07 -0.18 -0.04 1.46 1.18 2bcpA1 LYS 226 HD2 -0.01 0.05 -0.18 -0.04 1.69 1.51 2bcpA1 LYS 226 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.54 2bcpA1 LYS 226 HE2 -0.01 -0.05 -0.17 -0.04 2.99 2.72 2bcpA1 LYS 226 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2bcpA1 GLU 227 H 0.00 0.42 0.36 -0.55 8.60 8.84 2bcpA1 GLU 227 HA -0.00 0.19 0.77 -0.75 4.29 4.49 2bcpA1 GLU 227 HB2 -0.00 0.03 -0.19 -0.04 2.09 1.89 2bcpA1 GLU 227 HB3 -0.01 -0.06 -0.05 -0.04 1.99 1.83 2bcpA1 GLU 227 HG2 -0.00 -0.03 -0.46 -0.04 2.34 1.80 2bcpA1 GLU 227 HG3 -0.00 0.07 -0.16 -0.04 2.34 2.20 2bcpA1 VAL 228 H -0.01 0.90 0.27 -0.55 8.24 8.85 2bcpA1 VAL 228 HA -0.01 0.15 0.99 -0.75 4.13 4.51 2bcpA1 VAL 228 HB -0.02 0.00 0.01 -0.04 2.12 2.08 2bcpA1 VAL 228 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 2bcpA1 VAL 228 HG23 -0.04 -0.03 -0.19 -0.04 0.95 0.66 2bcpA1 ALA 229 H -0.01 0.72 0.33 -0.55 8.40 8.90 2bcpA1 ALA 229 HA -0.00 0.24 1.02 -0.75 4.34 4.84 2bcpA1 ALA 229 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.34 2bcpA1 GLY 230 H -0.00 0.23 0.20 -0.55 8.43 8.31 2bcpA1 GLY 230 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2bcpA1 GLY 230 HA3 -0.01 0.51 0.69 -0.51 4.01 4.69 2bcpA1 ASN 231 H -0.00 0.26 0.09 -0.55 8.53 8.32 2bcpA1 ASN 231 HA -0.00 0.15 0.93 -0.75 4.76 5.08 2bcpA1 ASN 231 HB2 -0.00 0.03 0.21 -0.04 2.88 3.07 2bcpA1 ASN 231 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 2bcpA1 ASN 231 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 2bcpA1 ASN 231 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2bcpA1 GLY 232 H 0.00 0.24 -0.01 -0.55 8.43 8.11 2bcpA1 GLY 232 HA2 0.00 0.00 0.35 -0.51 4.01 3.85 2bcpA1 GLY 232 HA3 0.00 0.17 0.64 -0.51 4.01 4.32 2bcpA1 LYS 233 H -0.00 0.17 -0.47 -0.55 8.42 7.56 2bcpA1 LYS 233 HA -0.00 -0.02 0.47 -0.75 4.32 4.01 2bcpA1 LYS 233 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 2bcpA1 LYS 233 HB3 -0.00 0.07 -0.13 -0.04 1.79 1.69 2bcpA1 LYS 233 HG2 -0.00 -0.05 -0.28 -0.04 1.46 1.08 2bcpA1 LYS 233 HG3 -0.01 0.14 -0.40 -0.04 1.46 1.15 2bcpA1 LYS 233 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.55 2bcpA1 LYS 233 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.66 2bcpA1 LYS 233 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2bcpA1 LYS 233 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2bcpA1 VAL 234 H -0.01 0.72 0.14 -0.55 8.24 8.53 2bcpA1 VAL 234 HA -0.02 0.01 0.29 -0.75 4.13 3.66 2bcpA1 VAL 234 HB -0.03 0.13 -0.15 -0.04 2.12 2.02 2bcpA1 VAL 234 HG13 -0.04 0.01 -0.44 -0.04 0.97 0.45 2bcpA1 VAL 234 HG23 -0.03 0.04 -0.31 -0.04 0.95 0.60 2bcpA1 GLU 235 H -0.01 0.42 0.52 -0.55 8.60 8.98 2bcpA1 GLU 235 HA -0.01 0.32 0.93 -0.75 4.29 4.77 2bcpA1 GLU 235 HB2 -0.01 -0.12 0.14 -0.04 2.09 2.06 2bcpA1 GLU 235 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 2bcpA1 GLU 235 HG2 -0.01 0.13 0.07 -0.04 2.34 2.48 2bcpA1 GLU 235 HG3 -0.01 0.10 -0.42 -0.04 2.34 1.97 2bcpA1 LYS 236 H -0.01 0.31 0.35 -0.55 8.42 8.52 2bcpA1 LYS 236 HA 0.01 0.21 0.84 -0.75 4.32 4.63 2bcpA1 LYS 236 HB2 -0.01 0.12 -0.26 -0.04 1.87 1.68 2bcpA1 LYS 236 HB3 -0.01 -0.13 -0.09 -0.04 1.79 1.52 2bcpA1 LYS 236 HG2 -0.01 -0.05 -0.30 -0.04 1.46 1.05 2bcpA1 LYS 236 HG3 -0.01 0.12 -0.19 -0.04 1.46 1.34 2bcpA1 LYS 236 HD2 -0.02 -0.06 -0.15 -0.04 1.69 1.42 2bcpA1 LYS 236 HD3 -0.04 -0.03 -0.16 -0.04 1.68 1.40 2bcpA1 LYS 236 HE2 -0.03 0.01 -0.17 -0.04 2.99 2.76 2bcpA1 LYS 236 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.84 2bcpA1 ILE 237 H 0.05 0.63 0.32 -0.55 8.25 8.71 2bcpA1 ILE 237 HA 0.01 0.24 1.20 -0.75 4.18 4.87 2bcpA1 ILE 237 HB 0.01 -0.01 -0.04 -0.04 1.89 1.81 2bcpA1 ILE 237 HG12 0.07 -0.06 -0.28 -0.04 1.49 1.17 2bcpA1 ILE 237 HG13 0.01 0.16 0.04 -0.04 1.21 1.38 2bcpA1 ILE 237 HG23 0.15 0.00 -0.02 -0.04 0.93 1.03 2bcpA1 ILE 237 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 2bcpA1 ILE 238 H 0.01 0.88 0.39 -0.55 8.25 8.98 2bcpA1 ILE 238 HA -0.03 0.24 1.29 -0.75 4.18 4.93 2bcpA1 ILE 238 HB -0.01 -0.10 0.16 -0.04 1.89 1.90 2bcpA1 ILE 238 HG12 -0.04 0.04 -0.13 -0.04 1.49 1.31 2bcpA1 ILE 238 HG13 -0.01 -0.08 -0.36 -0.04 1.21 0.71 2bcpA1 ILE 238 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 2bcpA1 ILE 238 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 2bcpA1 THR 239 H -0.02 0.79 0.39 -0.55 8.28 8.88 2bcpA1 THR 239 HA 0.03 0.14 1.00 -0.75 4.39 4.80 2bcpA1 THR 239 HB 0.06 -0.06 -0.14 -0.04 4.32 4.14 2bcpA1 THR 239 HG23 0.17 0.02 -0.28 -0.04 1.22 1.10 2bcpA1 ASP 240 H 0.02 0.25 0.22 -0.55 8.40 8.34 2bcpA1 ASP 240 HA -0.01 0.16 0.54 -0.75 4.63 4.57 2bcpA1 ASP 240 HB2 0.00 0.04 0.17 -0.04 2.71 2.89 2bcpA1 ASP 240 HB3 0.01 0.04 0.14 -0.04 2.70 2.84 2bcpA1 LYS 241 H 0.01 -0.11 -0.36 -0.55 8.42 7.41 2bcpA1 LYS 241 HA -0.01 0.25 0.91 -0.75 4.32 4.71 2bcpA1 LYS 241 HB2 0.03 -0.04 -0.07 -0.04 1.87 1.75 2bcpA1 LYS 241 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2bcpA1 LYS 241 HG2 0.01 0.08 -0.07 -0.04 1.46 1.44 2bcpA1 LYS 241 HG3 0.02 -0.17 -0.26 -0.04 1.46 1.01 2bcpA1 LYS 241 HD2 0.04 0.09 -0.06 -0.04 1.69 1.73 2bcpA1 LYS 241 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2bcpA1 LYS 241 HE2 0.02 -0.04 0.01 -0.04 2.99 2.93 2bcpA1 LYS 241 HE3 0.02 -0.04 0.05 -0.04 2.99 2.97 2bcpA1 ASN 242 H -0.06 0.11 -0.07 -0.55 8.53 7.95 2bcpA1 ASN 242 HA -0.17 0.14 0.38 -0.75 4.76 4.35 2bcpA1 ASN 242 HB2 -0.10 0.07 -0.59 -0.04 2.88 2.21 2bcpA1 ASN 242 HB3 -0.66 -0.06 -0.20 -0.04 2.79 1.83 2bcpA1 ASN 242 HD21 -0.08 -0.00 0.02 -0.04 7.03 6.93 2bcpA1 ASN 242 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 2bcpA1 GLU 243 H -0.42 0.32 0.17 -0.55 8.60 8.12 2bcpA1 GLU 243 HA -0.22 0.20 0.98 -0.75 4.29 4.50 2bcpA1 GLU 243 HB2 -0.15 -0.01 0.06 -0.04 2.09 1.95 2bcpA1 GLU 243 HB3 -0.11 0.03 -0.08 -0.04 1.99 1.79 2bcpA1 GLU 243 HG2 -0.08 -0.02 0.02 -0.04 2.34 2.22 2bcpA1 GLU 243 HG3 -0.10 0.01 -0.28 -0.04 2.34 1.92 2bcpA1 TYR 244 H -0.02 0.65 0.30 -0.55 8.29 8.66 2bcpA1 TYR 244 HA -0.03 0.20 1.02 -0.75 4.56 5.00 2bcpA1 TYR 244 HB2 -0.04 -0.07 0.01 -0.04 3.06 2.91 2bcpA1 TYR 244 HB3 -0.04 0.11 -0.09 -0.04 2.98 2.92 2bcpA1 TYR 244 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.01 2bcpA1 TYR 244 HE2 -0.03 -0.01 -0.18 -0.04 6.85 6.59 2bcpA1 ASP 245 H 0.07 0.19 0.14 -0.55 8.40 8.25 2bcpA1 ASP 245 HA 0.01 0.22 0.81 -0.75 4.63 4.92 2bcpA1 ASP 245 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 2bcpA1 ASP 245 HB3 0.00 0.08 0.06 -0.04 2.70 2.81 2bcpA1 VAL 246 H 0.00 0.45 0.02 -0.55 8.24 8.16 2bcpA1 VAL 246 HA -0.03 0.13 0.66 -0.75 4.13 4.14 2bcpA1 VAL 246 HB -0.07 0.07 -0.07 -0.04 2.12 2.01 2bcpA1 VAL 246 HG13 -0.03 -0.03 -0.53 -0.04 0.97 0.34 2bcpA1 VAL 246 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.57 2bcpA1 ASP 247 H -0.06 0.72 0.36 -0.55 8.40 8.87 2bcpA1 ASP 247 HA -0.03 0.32 0.82 -0.75 4.63 4.99 2bcpA1 ASP 247 HB2 -0.05 -0.08 0.18 -0.04 2.71 2.73 2bcpA1 ASP 247 HB3 -0.03 0.05 0.19 -0.04 2.70 2.87 2bcpA1 MET 248 H -0.09 0.20 0.09 -0.55 8.47 8.12 2bcpA1 MET 248 HA -0.08 0.25 0.59 -0.75 4.52 4.53 2bcpA1 MET 248 HB2 -0.08 0.16 -0.08 -0.04 2.15 2.10 2bcpA1 MET 248 HB3 -0.19 -0.07 -0.07 -0.04 2.03 1.66 2bcpA1 MET 248 HG2 -0.17 -0.10 -0.27 -0.04 2.63 2.05 2bcpA1 MET 248 HG3 -0.07 0.16 0.12 -0.04 2.56 2.73 2bcpA1 MET 248 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 2bcpA1 VAL 249 H -0.10 0.58 0.36 -0.55 8.24 8.53 2bcpA1 VAL 249 HA -0.15 0.29 1.04 -0.75 4.13 4.57 2bcpA1 VAL 249 HB -0.09 -0.04 0.09 -0.04 2.12 2.04 2bcpA1 VAL 249 HG13 -0.11 -0.01 -0.19 -0.04 0.97 0.62 2bcpA1 VAL 249 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.58 2bcpA1 ILE 250 H -0.14 0.62 0.38 -0.55 8.25 8.56 2bcpA1 ILE 250 HA -0.10 0.26 1.01 -0.75 4.18 4.59 2bcpA1 ILE 250 HB -0.01 -0.08 0.11 -0.04 1.89 1.86 2bcpA1 ILE 250 HG12 -0.22 0.03 -0.21 -0.04 1.49 1.04 2bcpA1 ILE 250 HG13 0.21 0.01 -0.14 -0.04 1.21 1.25 2bcpA1 ILE 250 HG23 0.05 -0.01 -0.28 -0.04 0.93 0.65 2bcpA1 ILE 250 HD13 0.07 0.03 -0.17 -0.04 0.88 0.78 2bcpA1 LEU 251 H -0.23 0.68 0.30 -0.55 8.37 8.58 2bcpA1 LEU 251 HA -0.15 0.13 0.97 -0.75 4.35 4.55 2bcpA1 LEU 251 HB2 -0.48 -0.03 0.27 -0.04 1.64 1.36 2bcpA1 LEU 251 HB3 -0.23 -0.01 0.11 -0.04 1.64 1.46 2bcpA1 LEU 251 HG -0.43 0.09 -0.10 -0.04 1.64 1.16 2bcpA1 LEU 251 HD13 -0.59 0.00 -0.06 -0.04 0.93 0.25 2bcpA1 LEU 251 HD23 -0.16 0.01 -0.15 -0.04 0.89 0.55 2bcpA1 ALA 252 H -0.10 0.81 0.25 -0.55 8.40 8.83 2bcpA1 ALA 252 HA -0.14 0.10 0.85 -0.75 4.34 4.39 2bcpA1 ALA 252 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.30 2bcpA1 VAL 253 H -0.19 0.26 -0.13 -0.55 8.24 7.64 2bcpA1 VAL 253 HA -0.09 0.08 0.90 -0.75 4.13 4.26 2bcpA1 VAL 253 HB -0.11 0.18 0.07 -0.04 2.12 2.22 2bcpA1 VAL 253 HG13 -0.05 -0.01 0.11 -0.04 0.97 0.98 2bcpA1 VAL 253 HG23 -0.08 -0.02 -0.07 -0.04 0.95 0.74 2bcpA1 GLY 254 H -0.42 0.02 -0.12 -0.55 8.43 7.36 2bcpA1 GLY 254 HA2 -0.18 -0.07 0.32 -0.51 4.01 3.57 2bcpA1 GLY 254 HA3 -0.09 0.30 0.93 -0.51 4.01 4.63 2bcpA1 PHE 255 H 0.25 0.18 0.20 -0.55 8.34 8.42 2bcpA1 PHE 255 HA 0.01 0.21 0.95 -0.75 4.62 5.05 2bcpA1 PHE 255 HB2 0.09 -0.04 -0.14 -0.04 3.15 3.02 2bcpA1 PHE 255 HB3 0.03 0.01 -0.20 -0.04 3.06 2.87 2bcpA1 PHE 255 HD2 -0.00 -0.01 -0.19 -0.04 7.28 7.03 2bcpA1 PHE 255 HE2 -0.04 0.13 0.04 -0.04 7.38 7.48 2bcpA1 PHE 255 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.17 2bcpA1 ARG 256 H 0.19 0.57 0.32 -0.55 8.46 8.99 2bcpA1 ARG 256 HA 0.03 0.18 0.87 -0.75 4.34 4.67 2bcpA1 ARG 256 HB2 -0.01 0.14 0.07 -0.04 1.90 2.06 2bcpA1 ARG 256 HB3 0.02 -0.00 -0.06 -0.04 1.80 1.71 2bcpA1 ARG 256 HG2 0.06 0.05 -0.01 -0.04 1.67 1.73 2bcpA1 ARG 256 HG3 0.06 -0.06 -0.01 -0.04 1.67 1.61 2bcpA1 ARG 256 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.14 2bcpA1 ARG 256 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 2bcpA1 PRO 257 HA 0.06 0.13 0.57 -0.51 4.44 4.68 2bcpA1 PRO 257 HB2 -0.14 0.05 -0.14 -0.04 2.28 2.00 2bcpA1 PRO 257 HB3 -0.00 0.19 0.09 -0.04 2.02 2.25 2bcpA1 PRO 257 HG2 -0.16 0.07 -0.11 -0.04 2.03 1.79 2bcpA1 PRO 257 HG3 -0.28 -0.14 -0.21 -0.04 2.03 1.36 2bcpA1 PRO 257 HD2 -0.15 0.21 0.27 -0.04 3.68 3.97 2bcpA1 PRO 257 HD3 -0.32 0.05 0.10 -0.04 3.65 3.45 2bcpA1 ASN 258 H 0.03 0.72 0.21 -0.55 8.53 8.94 2bcpA1 ASN 258 HA -0.01 0.10 0.74 -0.75 4.76 4.83 2bcpA1 ASN 258 HB2 0.08 0.06 0.04 -0.04 2.88 3.02 2bcpA1 ASN 258 HB3 0.06 -0.09 0.05 -0.04 2.79 2.77 2bcpA1 ASN 258 HD21 0.14 0.10 -0.26 -0.04 7.03 6.97 2bcpA1 ASN 258 HD22 0.11 0.45 -0.08 -0.04 7.74 8.18 2bcpA1 THR 259 H -0.16 0.29 0.06 -0.55 8.28 7.92 2bcpA1 THR 259 HA -0.37 0.17 0.98 -0.75 4.39 4.42 2bcpA1 THR 259 HB -1.37 -0.07 0.15 -0.04 4.32 2.99 2bcpA1 THR 259 HG23 -1.01 -0.04 -0.19 -0.04 1.22 -0.06 2bcpA1 THR 260 H -0.05 0.13 0.02 -0.55 8.28 7.83 2bcpA1 THR 260 HA -0.02 0.11 0.40 -0.75 4.39 4.13 2bcpA1 THR 260 HB -0.00 0.03 0.12 -0.04 4.32 4.43 2bcpA1 THR 260 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 2bcpA1 LEU 261 H 0.05 0.08 -0.30 -0.55 8.37 7.66 2bcpA1 LEU 261 HA 0.11 0.11 0.27 -0.75 4.35 4.09 2bcpA1 LEU 261 HB2 0.13 -0.02 -0.07 -0.04 1.64 1.64 2bcpA1 LEU 261 HB3 0.35 0.02 -0.09 -0.04 1.64 1.87 2bcpA1 LEU 261 HG 0.12 -0.05 -0.06 -0.04 1.64 1.62 2bcpA1 LEU 261 HD13 0.28 0.01 -0.06 -0.04 0.93 1.12 2bcpA1 LEU 261 HD23 0.09 0.07 -0.32 -0.04 0.89 0.69 2bcpA1 GLY 262 H 0.11 0.40 -0.59 -0.55 8.43 7.79 2bcpA1 GLY 262 HA2 0.18 0.03 0.32 -0.51 4.01 4.03 2bcpA1 GLY 262 HA3 0.23 0.06 0.27 -0.51 4.01 4.06 2bcpA1 ASN 263 H 0.09 0.52 -0.19 -0.55 8.53 8.41 2bcpA1 ASN 263 HA 0.07 0.06 0.33 -0.75 4.76 4.47 2bcpA1 ASN 263 HB2 0.18 0.09 -0.17 -0.04 2.88 2.94 2bcpA1 ASN 263 HB3 0.22 0.08 0.13 -0.04 2.79 3.18 2bcpA1 ASN 263 HD21 0.07 -0.02 0.08 -0.04 7.03 7.12 2bcpA1 ASN 263 HD22 0.14 0.01 0.10 -0.04 7.74 7.96 2bcpA1 GLY 264 H 0.04 0.07 -0.31 -0.55 8.43 7.68 2bcpA1 GLY 264 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2bcpA1 GLY 264 HA3 0.02 0.12 0.42 -0.51 4.01 4.05 2bcpA1 LYS 265 H 0.00 0.37 -0.75 -0.55 8.42 7.50 2bcpA1 LYS 265 HA -0.06 0.06 0.37 -0.75 4.32 3.93 2bcpA1 LYS 265 HB2 -0.48 0.08 0.05 -0.04 1.87 1.48 2bcpA1 LYS 265 HB3 -0.31 -0.06 0.08 -0.04 1.79 1.46 2bcpA1 LYS 265 HG2 0.07 0.16 0.06 -0.04 1.46 1.72 2bcpA1 LYS 265 HG3 0.19 -0.10 0.07 -0.04 1.46 1.58 2bcpA1 LYS 265 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2bcpA1 LYS 265 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 2bcpA1 LYS 265 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 2bcpA1 LYS 265 HE3 0.11 0.06 0.07 -0.04 2.99 3.18 2bcpA1 ILE 266 H -0.03 0.01 -0.45 -0.55 8.25 7.23 2bcpA1 ILE 266 HA -0.07 0.18 0.94 -0.75 4.18 4.48 2bcpA1 ILE 266 HB 0.14 -0.05 -0.01 -0.04 1.89 1.93 2bcpA1 ILE 266 HG12 -0.22 0.06 -0.15 -0.04 1.49 1.13 2bcpA1 ILE 266 HG13 -0.26 0.02 -0.16 -0.04 1.21 0.77 2bcpA1 ILE 266 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 2bcpA1 ILE 266 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.54 2bcpA1 ASP 267 H 0.01 0.07 0.16 -0.55 8.40 8.09 2bcpA1 ASP 267 HA 0.03 0.10 0.44 -0.75 4.63 4.44 2bcpA1 ASP 267 HB2 0.04 -0.07 0.18 -0.04 2.71 2.83 2bcpA1 ASP 267 HB3 0.05 0.05 -0.00 -0.04 2.70 2.76 2bcpA1 LEU 268 H 0.04 0.17 0.21 -0.55 8.37 8.25 2bcpA1 LEU 268 HA 0.09 0.15 1.00 -0.75 4.35 4.84 2bcpA1 LEU 268 HB2 -0.00 -0.03 -0.01 -0.04 1.64 1.56 2bcpA1 LEU 268 HB3 -0.03 -0.01 -0.14 -0.04 1.64 1.41 2bcpA1 LEU 268 HG 0.02 0.17 -0.04 -0.04 1.64 1.75 2bcpA1 LEU 268 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 2bcpA1 LEU 268 HD23 -0.03 0.03 -0.27 -0.04 0.89 0.58 2bcpA1 PHE 269 H 0.17 0.90 0.10 -0.55 8.34 8.96 2bcpA1 PHE 269 HA 0.01 0.12 0.47 -0.75 4.62 4.46 2bcpA1 PHE 269 HB2 0.03 0.09 -0.10 -0.04 3.15 3.13 2bcpA1 PHE 269 HB3 -0.05 -0.20 -0.07 -0.04 3.06 2.71 2bcpA1 PHE 269 HD2 -0.00 0.00 -0.06 -0.04 7.28 7.17 2bcpA1 PHE 269 HE2 0.06 0.03 -0.10 -0.04 7.38 7.34 2bcpA1 PHE 269 HZ 0.05 0.12 -0.09 -0.04 7.32 7.35 2bcpA1 ARG 270 H -0.98 0.16 0.11 -0.55 8.46 7.20 2bcpA1 ARG 270 HA -0.20 0.14 0.29 -0.75 4.34 3.82 2bcpA1 ARG 270 HB2 -0.25 0.06 0.10 -0.04 1.90 1.77 2bcpA1 ARG 270 HB3 -0.57 0.01 0.14 -0.04 1.80 1.35 2bcpA1 ARG 270 HG2 -0.69 -0.14 -0.04 -0.04 1.67 0.76 2bcpA1 ARG 270 HG3 -0.25 0.05 -0.39 -0.04 1.67 1.04 2bcpA1 ARG 270 HD2 -0.17 -0.01 -0.04 -0.04 3.22 2.95 2bcpA1 ARG 270 HD3 -0.19 0.04 -0.02 -0.04 3.22 3.01 2bcpA1 ASN 271 H -0.15 -0.04 -0.47 -0.55 8.53 7.33 2bcpA1 ASN 271 HA -0.11 0.27 0.77 -0.75 4.76 4.94 2bcpA1 ASN 271 HB2 -0.13 0.06 0.16 -0.04 2.88 2.92 2bcpA1 ASN 271 HB3 -0.08 -0.01 -0.00 -0.04 2.79 2.66 2bcpA1 ASN 271 HD21 -1.61 -0.01 -0.09 -0.04 7.03 5.27 2bcpA1 ASN 271 HD22 -0.53 0.06 0.02 -0.04 7.74 7.25 2bcpA1 GLY 272 H -0.06 0.71 -0.33 -0.55 8.43 8.21 2bcpA1 GLY 272 HA2 -0.09 0.05 0.24 -0.51 4.01 3.69 2bcpA1 GLY 272 HA3 -0.12 0.15 0.60 -0.51 4.01 4.13 2bcpA1 ALA 273 H -0.05 -0.07 -0.47 -0.55 8.40 7.26 2bcpA1 ALA 273 HA -0.18 0.18 0.26 -0.75 4.34 3.84 2bcpA1 ALA 273 HB3 0.00 -0.03 -0.27 -0.04 1.41 1.07 2bcpA1 PHE 274 H -0.11 0.68 0.36 -0.55 8.34 8.72 2bcpA1 PHE 274 HA -0.00 0.14 0.50 -0.75 4.62 4.50 2bcpA1 PHE 274 HB2 0.04 -0.09 0.09 -0.04 3.15 3.15 2bcpA1 PHE 274 HB3 0.01 0.05 -0.06 -0.04 3.06 3.02 2bcpA1 PHE 274 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.15 2bcpA1 PHE 274 HE2 -0.30 -0.06 0.05 -0.04 7.38 7.03 2bcpA1 PHE 274 HZ -0.79 -0.14 0.00 -0.04 7.32 6.35 2bcpA1 LEU 275 H 0.17 0.75 0.34 -0.55 8.37 9.08 2bcpA1 LEU 275 HA 0.08 -0.05 0.55 -0.75 4.35 4.18 2bcpA1 LEU 275 HB2 0.15 -0.03 -0.29 -0.04 1.64 1.43 2bcpA1 LEU 275 HB3 0.09 0.03 -0.02 -0.04 1.64 1.70 2bcpA1 LEU 275 HG 0.07 0.04 -0.29 -0.04 1.64 1.41 2bcpA1 LEU 275 HD13 0.10 -0.04 -0.04 -0.04 0.93 0.92 2bcpA1 LEU 275 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 2bcpA1 VAL 276 H 0.04 0.12 0.14 -0.55 8.24 7.99 2bcpA1 VAL 276 HA 0.03 0.37 0.83 -0.75 4.13 4.61 2bcpA1 VAL 276 HB 0.05 -0.14 -0.26 -0.04 2.12 1.73 2bcpA1 VAL 276 HG13 0.10 0.03 -0.47 -0.04 0.97 0.59 2bcpA1 VAL 276 HG23 0.07 -0.02 -0.07 -0.04 0.95 0.89 2bcpA1 ASN 277 H 0.01 0.45 0.15 -0.55 8.53 8.58 2bcpA1 ASN 277 HA 0.01 0.18 0.58 -0.75 4.76 4.78 2bcpA1 ASN 277 HB2 -0.01 -0.08 0.20 -0.04 2.88 2.95 2bcpA1 ASN 277 HB3 -0.00 0.13 0.08 -0.04 2.79 2.96 2bcpA1 ASN 277 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 2bcpA1 ASN 277 HD22 -0.02 0.09 -0.00 -0.04 7.74 7.76 2bcpA1 LYS 278 H -0.02 0.24 0.14 -0.55 8.42 8.22 2bcpA1 LYS 278 HA 0.02 0.10 0.48 -0.75 4.32 4.16 2bcpA1 LYS 278 HB2 -0.05 0.04 0.13 -0.04 1.87 1.96 2bcpA1 LYS 278 HB3 -0.03 0.07 0.18 -0.04 1.79 1.97 2bcpA1 LYS 278 HG2 -0.08 -0.04 -0.09 -0.04 1.46 1.21 2bcpA1 LYS 278 HG3 -0.10 -0.07 -0.06 -0.04 1.46 1.19 2bcpA1 LYS 278 HD2 -0.17 -0.02 0.00 -0.04 1.69 1.46 2bcpA1 LYS 278 HD3 -0.14 0.13 -0.01 -0.04 1.68 1.61 2bcpA1 LYS 278 HE2 -0.90 -0.08 -0.10 -0.04 2.99 1.86 2bcpA1 LYS 278 HE3 -0.50 0.06 -0.07 -0.04 2.99 2.44 2bcpA1 ARG 279 H 0.03 0.01 -0.44 -0.55 8.46 7.51 2bcpA1 ARG 279 HA 0.05 0.33 0.84 -0.75 4.34 4.81 2bcpA1 ARG 279 HB2 0.05 -0.08 0.02 -0.04 1.90 1.85 2bcpA1 ARG 279 HB3 0.14 0.08 0.13 -0.04 1.80 2.11 2bcpA1 ARG 279 HG2 0.04 0.28 -0.11 -0.04 1.67 1.83 2bcpA1 ARG 279 HG3 0.02 -0.14 -0.14 -0.04 1.67 1.37 2bcpA1 ARG 279 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2bcpA1 ARG 279 HD3 0.07 0.04 -0.03 -0.04 3.22 3.27 2bcpA1 GLN 280 H 0.06 0.35 -0.31 -0.55 8.47 8.02 2bcpA1 GLN 280 HA 0.09 0.09 0.27 -0.75 4.36 4.06 2bcpA1 GLN 280 HB2 0.20 0.21 0.02 -0.04 2.15 2.55 2bcpA1 GLN 280 HB3 0.15 0.12 0.24 -0.04 2.02 2.49 2bcpA1 GLN 280 HG2 0.07 -0.04 -0.32 -0.04 2.40 2.07 2bcpA1 GLN 280 HG3 0.07 0.10 0.06 -0.04 2.39 2.57 2bcpA1 GLN 280 HE21 0.08 0.05 0.08 -0.04 6.97 7.14 2bcpA1 GLN 280 HE22 0.11 0.45 0.31 -0.04 7.69 8.51 2bcpA1 GLU 281 H 0.01 -0.13 -0.38 -0.55 8.60 7.55 2bcpA1 GLU 281 HA -0.44 0.17 0.79 -0.75 4.29 4.05 2bcpA1 GLU 281 HB2 -0.34 0.03 -0.04 -0.04 2.09 1.69 2bcpA1 GLU 281 HB3 -0.14 -0.13 0.04 -0.04 1.99 1.72 2bcpA1 GLU 281 HG2 -0.23 0.30 -0.13 -0.04 2.34 2.24 2bcpA1 GLU 281 HG3 -0.63 0.13 0.07 -0.04 2.34 1.86 2bcpA1 THR 282 H -0.20 0.68 0.41 -0.55 8.28 8.61 2bcpA1 THR 282 HA -0.02 0.28 0.66 -0.75 4.39 4.56 2bcpA1 THR 282 HB -0.06 -0.14 0.20 -0.04 4.32 4.28 2bcpA1 THR 282 HG23 -0.11 -0.00 -0.15 -0.04 1.22 0.92 2bcpA1 SER 283 H -0.02 0.11 0.22 -0.55 8.46 8.22 2bcpA1 SER 283 HA -0.03 0.09 0.41 -0.75 4.49 4.21 2bcpA1 SER 283 HB2 -0.02 0.06 0.19 -0.04 3.95 4.14 2bcpA1 SER 283 HB3 -0.00 -0.01 0.20 -0.04 3.93 4.08 2bcpA1 ILE 284 H -0.08 -0.03 -0.50 -0.55 8.25 7.09 2bcpA1 ILE 284 HA -0.05 0.26 0.98 -0.75 4.18 4.61 2bcpA1 ILE 284 HB -0.08 -0.12 0.06 -0.04 1.89 1.71 2bcpA1 ILE 284 HG12 -0.11 0.10 -0.04 -0.04 1.49 1.40 2bcpA1 ILE 284 HG13 -0.15 -0.14 -0.15 -0.04 1.21 0.73 2bcpA1 ILE 284 HG23 0.02 0.05 -0.10 -0.04 0.93 0.86 2bcpA1 ILE 284 HD13 -0.47 0.00 -0.10 -0.04 0.88 0.27 2bcpA1 PRO 285 HA -0.09 -0.00 0.47 -0.51 4.44 4.31 2bcpA1 PRO 285 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2bcpA1 PRO 285 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 2bcpA1 PRO 285 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 2bcpA1 PRO 285 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 2bcpA1 PRO 285 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 2bcpA1 PRO 285 HD3 -0.03 0.31 0.22 -0.04 3.65 4.10 2bcpA1 GLY 286 H -0.10 0.11 0.16 -0.55 8.43 8.06 2bcpA1 GLY 286 HA2 0.16 -0.00 0.39 -0.51 4.01 4.04 2bcpA1 GLY 286 HA3 0.10 0.24 0.58 -0.51 4.01 4.42 2bcpA1 VAL 287 H -0.12 0.43 -0.38 -0.55 8.24 7.62 2bcpA1 VAL 287 HA 0.00 0.23 1.08 -0.75 4.13 4.70 2bcpA1 VAL 287 HB -0.04 0.05 0.12 -0.04 2.12 2.21 2bcpA1 VAL 287 HG13 0.08 -0.04 -0.11 -0.04 0.97 0.86 2bcpA1 VAL 287 HG23 0.13 0.04 -0.17 -0.04 0.95 0.90 2bcpA1 TYR 288 H 0.16 0.93 0.51 -0.55 8.29 9.34 2bcpA1 TYR 288 HA 0.00 0.12 1.15 -0.75 4.56 5.09 2bcpA1 TYR 288 HB2 -0.03 -0.08 0.03 -0.04 3.06 2.94 2bcpA1 TYR 288 HB3 0.01 0.08 0.03 -0.04 2.98 3.05 2bcpA1 TYR 288 HD2 -0.02 0.11 -0.27 -0.04 7.15 6.93 2bcpA1 TYR 288 HE2 -0.00 0.05 -0.11 -0.04 6.85 6.75 2bcpA1 ALA 289 H 0.15 0.70 0.32 -0.55 8.40 9.02 2bcpA1 ALA 289 HA 0.21 0.16 0.96 -0.75 4.34 4.92 2bcpA1 ALA 289 HB3 0.15 -0.01 -0.07 -0.04 1.41 1.45 2bcpA1 ILE 290 H 0.20 0.57 0.31 -0.55 8.25 8.78 2bcpA1 ILE 290 HA 0.12 0.23 0.79 -0.75 4.18 4.56 2bcpA1 ILE 290 HB 0.08 -0.14 -0.08 -0.04 1.89 1.70 2bcpA1 ILE 290 HG12 0.11 0.19 -0.17 -0.04 1.49 1.59 2bcpA1 ILE 290 HG13 0.11 -0.22 -0.28 -0.04 1.21 0.79 2bcpA1 ILE 290 HG23 0.09 0.03 -0.36 -0.04 0.93 0.64 2bcpA1 ILE 290 HD13 0.06 0.01 -0.28 -0.04 0.88 0.63 2bcpA1 GLY 291 H 0.08 0.18 0.13 -0.55 8.43 8.27 2bcpA1 GLY 291 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 2bcpA1 GLY 291 HA3 0.10 -0.08 0.46 -0.51 4.01 3.98 2bcpA1 ASP 292 H 0.08 0.02 0.16 -0.55 8.40 8.11 2bcpA1 ASP 292 HA 0.06 0.19 0.28 -0.75 4.63 4.41 2bcpA1 ASP 292 HB2 0.08 -0.13 0.02 -0.04 2.71 2.64 2bcpA1 ASP 292 HB3 0.15 0.11 -0.07 -0.04 2.70 2.85 2bcpA1 CYS 293 H 0.17 0.16 -0.48 -0.55 8.50 7.81 2bcpA1 CYS 293 HA 0.09 0.19 0.75 -0.75 4.58 4.86 2bcpA1 CYS 293 HB2 0.09 0.14 0.05 -0.04 2.97 3.22 2bcpA1 CYS 293 HB3 0.17 -0.20 0.01 -0.04 2.97 2.91 2bcpA1 ALA 294 H 0.20 0.42 -0.27 -0.55 8.40 8.21 2bcpA1 ALA 294 HA 0.19 0.13 0.91 -0.75 4.34 4.83 2bcpA1 ALA 294 HB3 0.20 -0.03 -0.23 -0.04 1.41 1.31 2bcpA1 THR 295 H 0.08 0.39 0.16 -0.55 8.28 8.36 2bcpA1 THR 295 HA 0.04 0.07 0.67 -0.75 4.39 4.42 2bcpA1 THR 295 HB -0.32 0.07 0.28 -0.04 4.32 4.31 2bcpA1 THR 295 HG23 -0.40 0.01 -0.12 -0.04 1.22 0.67 2bcpA1 ILE 296 H -0.10 0.58 0.35 -0.55 8.25 8.53 2bcpA1 ILE 296 HA 0.03 0.18 0.62 -0.75 4.18 4.25 2bcpA1 ILE 296 HB -0.03 0.08 -0.22 -0.04 1.89 1.69 2bcpA1 ILE 296 HG12 -0.00 -0.09 -0.03 -0.04 1.49 1.33 2bcpA1 ILE 296 HG13 0.03 0.04 0.04 -0.04 1.21 1.29 2bcpA1 ILE 296 HG23 -0.06 -0.02 -0.33 -0.04 0.93 0.48 2bcpA1 ILE 296 HD13 0.03 0.02 0.08 -0.04 0.88 0.98 2bcpA1 TYR 297 H 0.13 0.14 0.12 -0.55 8.29 8.13 2bcpA1 TYR 297 HA -0.01 0.19 0.83 -0.75 4.56 4.82 2bcpA1 TYR 297 HB2 0.00 0.04 -0.05 -0.04 3.06 3.01 2bcpA1 TYR 297 HB3 0.00 -0.10 0.06 -0.04 2.98 2.90 2bcpA1 TYR 297 HD2 0.01 -0.06 -0.28 -0.04 7.15 6.78 2bcpA1 TYR 297 HE2 0.03 0.07 -0.24 -0.04 6.85 6.66 2bcpA1 ASP 298 H -0.50 0.65 0.18 -0.55 8.40 8.18 2bcpA1 ASP 298 HA -0.15 0.23 0.84 -0.75 4.63 4.80 2bcpA1 ASP 298 HB2 -0.12 -0.04 -0.03 -0.04 2.71 2.47 2bcpA1 ASP 298 HB3 -0.20 0.15 0.17 -0.04 2.70 2.77 2bcpA1 ASN 299 H -0.08 0.53 0.25 -0.55 8.53 8.68 2bcpA1 ASN 299 HA -0.06 0.14 0.54 -0.75 4.76 4.62 2bcpA1 ASN 299 HB2 0.01 -0.11 -0.10 -0.04 2.88 2.65 2bcpA1 ASN 299 HB3 0.05 0.23 -0.03 -0.04 2.79 3.00 2bcpA1 ASN 299 HD21 0.12 0.56 0.12 -0.04 7.03 7.79 2bcpA1 ASN 299 HD22 0.06 -0.17 -0.23 -0.04 7.74 7.36 2bcpA1 ALA 300 H -0.09 -0.03 -0.09 -0.55 8.40 7.64 2bcpA1 ALA 300 HA -0.09 0.24 0.54 -0.75 4.34 4.29 2bcpA1 ALA 300 HB3 -0.10 -0.02 0.13 -0.04 1.41 1.38 2bcpA1 THR 301 H -0.10 -0.06 -0.14 -0.55 8.28 7.43 2bcpA1 THR 301 HA 0.09 0.20 0.62 -0.75 4.39 4.55 2bcpA1 THR 301 HB 0.12 0.08 0.01 -0.04 4.32 4.50 2bcpA1 THR 301 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2bcpA1 ARG 302 H -0.13 0.03 -0.39 -0.55 8.46 7.42 2bcpA1 ARG 302 HA -0.13 0.03 0.32 -0.75 4.34 3.81 2bcpA1 ARG 302 HB2 0.14 0.15 -0.28 -0.04 1.90 1.87 2bcpA1 ARG 302 HB3 0.16 -0.06 0.22 -0.04 1.80 2.07 2bcpA1 ARG 302 HG2 0.15 -0.04 0.03 -0.04 1.67 1.78 2bcpA1 ARG 302 HG3 0.06 0.19 -0.18 -0.04 1.67 1.70 2bcpA1 ARG 302 HD2 0.13 -0.03 -0.06 -0.04 3.22 3.22 2bcpA1 ARG 302 HD3 0.12 -0.06 0.01 -0.04 3.22 3.25 2bcpA1 ASP 303 H -0.32 0.22 0.01 -0.55 8.40 7.76 2bcpA1 ASP 303 HA 0.14 0.12 0.59 -0.75 4.63 4.72 2bcpA1 ASP 303 HB2 0.04 -0.04 -0.21 -0.04 2.71 2.46 2bcpA1 ASP 303 HB3 0.08 0.08 0.02 -0.04 2.70 2.84 2bcpA1 THR 304 H 0.13 0.15 0.15 -0.55 8.28 8.17 2bcpA1 THR 304 HA 0.05 0.05 0.52 -0.75 4.39 4.26 2bcpA1 THR 304 HB 0.13 -0.00 0.11 -0.04 4.32 4.52 2bcpA1 THR 304 HG23 -0.32 -0.01 -0.04 -0.04 1.22 0.82 2bcpA1 ASN 305 H -0.16 0.60 0.46 -0.55 8.53 8.89 2bcpA1 ASN 305 HA 0.03 0.16 0.62 -0.75 4.76 4.82 2bcpA1 ASN 305 HB2 -0.05 0.17 -0.30 -0.04 2.88 2.65 2bcpA1 ASN 305 HB3 -0.06 -0.09 -0.11 -0.04 2.79 2.49 2bcpA1 ASN 305 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2bcpA1 ASN 305 HD22 -0.03 -0.06 -0.08 -0.04 7.74 7.53 2bcpA1 TYR 306 H 0.13 0.26 0.05 -0.55 8.29 8.19 2bcpA1 TYR 306 HA -0.06 0.14 0.79 -0.75 4.56 4.68 2bcpA1 TYR 306 HB2 0.05 0.02 -0.17 -0.04 3.06 2.92 2bcpA1 TYR 306 HB3 0.16 0.01 0.10 -0.04 2.98 3.21 2bcpA1 TYR 306 HD2 0.05 0.04 -0.12 -0.04 7.15 7.08 2bcpA1 TYR 306 HE2 0.08 0.07 -0.16 -0.04 6.85 6.79 2bcpA1 ILE 307 H -0.29 0.25 -0.07 -0.55 8.25 7.59 2bcpA1 ILE 307 HA -0.10 0.20 0.84 -0.75 4.18 4.37 2bcpA1 ILE 307 HB -0.08 -0.05 0.07 -0.04 1.89 1.79 2bcpA1 ILE 307 HG12 -0.01 0.16 -0.22 -0.04 1.49 1.38 2bcpA1 ILE 307 HG13 -0.05 -0.12 -0.48 -0.04 1.21 0.52 2bcpA1 ILE 307 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 2bcpA1 ILE 307 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 2bcpA1 ALA 308 H -0.19 0.25 -0.02 -0.55 8.40 7.88 2bcpA1 ALA 308 HA -0.20 0.07 0.52 -0.75 4.34 3.98 2bcpA1 ALA 308 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2bcpA1 LEU 309 H -0.08 0.38 0.23 -0.55 8.37 8.35 2bcpA1 LEU 309 HA -0.04 0.20 0.84 -0.75 4.35 4.60 2bcpA1 LEU 309 HB2 -0.05 -0.03 0.00 -0.04 1.64 1.52 2bcpA1 LEU 309 HB3 -0.07 -0.08 0.06 -0.04 1.64 1.51 2bcpA1 LEU 309 HG -0.01 -0.04 -0.61 -0.04 1.64 0.93 2bcpA1 LEU 309 HD13 -0.02 0.05 -0.11 -0.04 0.93 0.81 2bcpA1 LEU 309 HD23 -0.12 0.04 0.06 -0.04 0.89 0.84 2bcpA1 ALA 310 H -0.09 0.26 0.17 -0.55 8.40 8.19 2bcpA1 ALA 310 HA -0.07 0.01 0.44 -0.75 4.34 3.97 2bcpA1 ALA 310 HB3 -0.23 0.05 0.12 -0.04 1.41 1.31 2bcpA1 SER 311 H -0.07 0.10 -0.19 -0.55 8.46 7.75 2bcpA1 SER 311 HA -0.05 0.15 0.40 -0.75 4.49 4.24 2bcpA1 SER 311 HB2 -0.03 0.08 0.00 -0.04 3.95 3.96 2bcpA1 SER 311 HB3 -0.05 0.08 0.07 -0.04 3.93 3.99 2bcpA1 ASN 312 H -0.03 0.13 -0.23 -0.55 8.53 7.85 2bcpA1 ASN 312 HA -0.01 0.11 0.50 -0.75 4.76 4.61 2bcpA1 ASN 312 HB2 -0.04 0.07 0.13 -0.04 2.88 3.00 2bcpA1 ASN 312 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 2bcpA1 ASN 312 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.85 2bcpA1 ASN 312 HD22 -0.07 0.50 0.11 -0.04 7.74 8.24 2bcpA1 ALA 313 H -0.01 0.35 -0.19 -0.55 8.40 8.00 2bcpA1 ALA 313 HA 0.04 -0.09 0.48 -0.75 4.34 4.03 2bcpA1 ALA 313 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2bcpA1 VAL 314 H 0.01 0.45 -0.17 -0.55 8.24 7.98 2bcpA1 VAL 314 HA 0.04 0.09 0.43 -0.75 4.13 3.94 2bcpA1 VAL 314 HB -0.02 0.09 0.15 -0.04 2.12 2.31 2bcpA1 VAL 314 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2bcpA1 VAL 314 HG23 -0.02 0.02 0.03 -0.04 0.95 0.95 2bcpA1 ARG 315 H 0.01 0.35 -0.09 -0.55 8.46 8.17 2bcpA1 ARG 315 HA 0.02 0.12 0.53 -0.75 4.34 4.25 2bcpA1 ARG 315 HB2 0.01 -0.01 0.17 -0.04 1.90 2.02 2bcpA1 ARG 315 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2bcpA1 ARG 315 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2bcpA1 ARG 315 HG3 0.00 0.02 0.07 -0.04 1.67 1.73 2bcpA1 ARG 315 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 2bcpA1 ARG 315 HD3 0.01 0.03 0.00 -0.04 3.22 3.23 2bcpA1 THR 316 H 0.02 0.61 0.02 -0.55 8.28 8.38 2bcpA1 THR 316 HA 0.03 0.07 0.45 -0.75 4.39 4.19 2bcpA1 THR 316 HB 0.06 0.08 0.15 -0.04 4.32 4.57 2bcpA1 THR 316 HG23 0.03 0.03 0.10 -0.04 1.22 1.35 2bcpA1 GLY 317 H 0.03 0.32 -0.40 -0.55 8.43 7.83 2bcpA1 GLY 317 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 2bcpA1 GLY 317 HA3 0.03 0.11 0.29 -0.51 4.01 3.92 2bcpA1 ILE 318 H 0.02 0.35 -0.20 -0.55 8.25 7.87 2bcpA1 ILE 318 HA -0.01 0.09 0.39 -0.75 4.18 3.89 2bcpA1 ILE 318 HB 0.02 0.06 0.17 -0.04 1.89 2.10 2bcpA1 ILE 318 HG12 0.04 0.02 -0.00 -0.04 1.49 1.51 2bcpA1 ILE 318 HG13 0.03 0.19 0.07 -0.04 1.21 1.46 2bcpA1 ILE 318 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 2bcpA1 ILE 318 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.79 2bcpA1 VAL 319 H 0.00 0.50 -0.13 -0.55 8.24 8.06 2bcpA1 VAL 319 HA -0.04 0.03 0.34 -0.75 4.13 3.71 2bcpA1 VAL 319 HB 0.01 0.02 0.12 -0.04 2.12 2.23 2bcpA1 VAL 319 HG13 0.01 0.05 -0.11 -0.04 0.97 0.87 2bcpA1 VAL 319 HG23 -0.04 0.03 0.01 -0.04 0.95 0.91 2bcpA1 ALA 320 H -0.00 0.54 -0.17 -0.55 8.40 8.22 2bcpA1 ALA 320 HA -0.07 0.13 0.36 -0.75 4.34 4.01 2bcpA1 ALA 320 HB3 -0.04 -0.01 -0.00 -0.04 1.41 1.31 2bcpA1 ALA 321 H -0.09 0.48 -0.26 -0.55 8.40 7.98 2bcpA1 ALA 321 HA -0.18 -0.02 0.28 -0.75 4.34 3.67 2bcpA1 ALA 321 HB3 -0.16 0.03 0.09 -0.04 1.41 1.32 2bcpA1 HIS 322 H -0.10 0.40 -0.22 -0.55 8.41 7.95 2bcpA1 HIS 322 HA -0.03 0.02 0.32 -0.75 4.63 4.19 2bcpA1 HIS 322 HB2 -0.07 0.14 0.10 -0.04 3.26 3.38 2bcpA1 HIS 322 HB3 0.02 0.04 -0.09 -0.04 3.20 3.13 2bcpA1 HIS 322 HD2 -0.15 0.11 -0.08 -0.04 6.97 6.81 2bcpA1 HIS 322 HE1 0.15 -0.07 -0.07 -0.04 7.75 7.72 2bcpA1 ASN 323 H -0.04 0.41 -0.14 -0.55 8.53 8.20 2bcpA1 ASN 323 HA 0.02 0.16 0.43 -0.75 4.76 4.61 2bcpA1 ASN 323 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 2bcpA1 ASN 323 HB3 0.21 -0.10 -0.01 -0.04 2.79 2.85 2bcpA1 ASN 323 HD21 0.03 0.40 0.26 -0.04 7.03 7.68 2bcpA1 ASN 323 HD22 0.04 0.32 0.05 -0.04 7.74 8.10 2bcpA1 ALA 324 H -0.45 0.66 -0.02 -0.55 8.40 8.04 2bcpA1 ALA 324 HA -0.12 -0.01 0.35 -0.75 4.34 3.80 2bcpA1 ALA 324 HB3 -0.51 -0.01 -0.02 -0.04 1.41 0.83 2bcpA1 CYS 325 H -0.26 0.27 -0.70 -0.55 8.50 7.27 2bcpA1 CYS 325 HA -0.22 0.12 0.70 -0.75 4.58 4.42 2bcpA1 CYS 325 HB2 -0.79 0.07 0.06 -0.04 2.97 2.27 2bcpA1 CYS 325 HB3 -1.27 -0.04 0.11 -0.04 2.97 1.73 2bcpA1 GLY 326 H -0.10 0.52 -0.42 -0.55 8.43 7.89 2bcpA1 GLY 326 HA2 0.00 -0.04 0.27 -0.51 4.01 3.73 2bcpA1 GLY 326 HA3 -0.04 0.10 0.65 -0.51 4.01 4.22 2bcpA1 THR 327 H -0.06 0.77 -0.00 -0.55 8.28 8.44 2bcpA1 THR 327 HA 0.07 0.10 0.84 -0.75 4.39 4.65 2bcpA1 THR 327 HB 0.23 -0.03 0.01 -0.04 4.32 4.48 2bcpA1 THR 327 HG23 0.10 -0.00 -0.29 -0.04 1.22 0.99 2bcpA1 ASP 328 H 0.04 0.18 0.08 -0.55 8.40 8.16 2bcpA1 ASP 328 HA 0.04 0.01 0.37 -0.75 4.63 4.29 2bcpA1 ASP 328 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 2bcpA1 ASP 328 HB3 0.03 -0.00 0.16 -0.04 2.70 2.85 2bcpA1 LEU 329 H 0.02 0.21 0.15 -0.55 8.37 8.21 2bcpA1 LEU 329 HA -0.02 0.12 0.80 -0.75 4.35 4.50 2bcpA1 LEU 329 HB2 -0.12 0.06 -0.26 -0.04 1.64 1.28 2bcpA1 LEU 329 HB3 -0.05 0.06 0.07 -0.04 1.64 1.67 2bcpA1 LEU 329 HG -0.19 -0.06 -0.36 -0.04 1.64 1.00 2bcpA1 LEU 329 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 2bcpA1 LEU 329 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.01 2bcpA1 GLU 330 H -0.01 0.18 0.05 -0.55 8.60 8.28 2bcpA1 GLU 330 HA -0.00 0.06 0.68 -0.75 4.29 4.28 2bcpA1 GLU 330 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 2bcpA1 GLU 330 HB3 -0.01 0.16 -0.02 -0.04 1.99 2.07 2bcpA1 GLU 330 HG2 0.00 -0.04 -0.12 -0.04 2.34 2.14 2bcpA1 GLU 330 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 2bcpA1 GLY 331 H -0.00 0.72 0.33 -0.55 8.43 8.93 2bcpA1 GLY 331 HA2 -0.01 0.04 0.50 -0.51 4.01 4.03 2bcpA1 GLY 331 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 2bcpA1 ILE 332 H 0.03 0.07 0.18 -0.55 8.25 7.97 2bcpA1 ILE 332 HA 0.02 0.29 1.00 -0.75 4.18 4.73 2bcpA1 ILE 332 HB 0.04 0.04 0.16 -0.04 1.89 2.09 2bcpA1 ILE 332 HG12 0.03 -0.10 0.09 -0.04 1.49 1.47 2bcpA1 ILE 332 HG13 0.04 0.16 -0.08 -0.04 1.21 1.29 2bcpA1 ILE 332 HG23 0.03 0.03 -0.10 -0.04 0.93 0.84 2bcpA1 ILE 332 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2bcpA1 GLY 333 H 0.08 -0.07 -0.01 -0.55 8.43 7.88 2bcpA1 GLY 333 HA2 0.18 -0.07 0.43 -0.51 4.01 4.04 2bcpA1 GLY 333 HA3 0.28 0.18 0.51 -0.51 4.01 4.46 2bcpA1 VAL 334 H 0.03 0.75 0.46 -0.55 8.24 8.94 2bcpA1 VAL 334 HA 0.03 0.28 0.91 -0.75 4.13 4.59 2bcpA1 VAL 334 HB 0.00 -0.21 0.18 -0.04 2.12 2.05 2bcpA1 VAL 334 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2bcpA1 VAL 334 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.83 2bcpA1 GLN 335 H 0.01 0.11 0.20 -0.55 8.47 8.25 2bcpA1 GLN 335 HA -0.03 0.17 1.03 -0.75 4.36 4.78 2bcpA1 GLN 335 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2bcpA1 GLN 335 HB3 0.00 -0.05 0.19 -0.04 2.02 2.12 2bcpA1 GLN 335 HG2 0.03 0.17 0.05 -0.04 2.40 2.61 2bcpA1 GLN 335 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 2bcpA1 GLN 335 HE21 0.03 0.09 -0.08 -0.04 6.97 6.97 2bcpA1 GLN 335 HE22 0.04 -0.11 -0.01 -0.04 7.69 7.56 2bcpA1 GLY 336 H -0.00 0.03 0.02 -0.55 8.43 7.93 2bcpA1 GLY 336 HA2 0.02 -0.02 0.28 -0.51 4.01 3.79 2bcpA1 GLY 336 HA3 0.02 0.15 0.42 -0.51 4.01 4.09 2bcpA1 SER 337 H 0.02 -0.11 -0.05 -0.55 8.46 7.77 2bcpA1 SER 337 HA 0.02 0.30 0.67 -0.75 4.49 4.72 2bcpA1 SER 337 HB2 0.04 -0.09 0.07 -0.04 3.95 3.93 2bcpA1 SER 337 HB3 0.06 0.08 0.01 -0.04 3.93 4.04 2bcpA1 ASN 338 H -0.00 0.66 0.48 -0.55 8.53 9.12 2bcpA1 ASN 338 HA -0.08 0.04 0.74 -0.75 4.76 4.71 2bcpA1 ASN 338 HB2 -0.25 -0.06 0.08 -0.04 2.88 2.61 2bcpA1 ASN 338 HB3 -0.12 0.07 -0.30 -0.04 2.79 2.40 2bcpA1 ASN 338 HD21 0.08 -0.02 -0.08 -0.04 7.03 6.97 2bcpA1 ASN 338 HD22 0.12 0.34 -0.02 -0.04 7.74 8.15 2bcpA1 GLY 339 H -0.11 0.23 0.26 -0.55 8.43 8.26 2bcpA1 GLY 339 HA2 0.05 0.28 1.03 -0.51 4.01 4.86 2bcpA1 GLY 339 HA3 -0.02 -0.00 0.38 -0.51 4.01 3.86 2bcpA1 ILE 340 H 0.01 0.76 0.37 -0.55 8.25 8.84 2bcpA1 ILE 340 HA -0.05 0.08 0.68 -0.75 4.18 4.14 2bcpA1 ILE 340 HB -0.04 -0.02 -0.16 -0.04 1.89 1.62 2bcpA1 ILE 340 HG12 -0.07 0.06 -0.25 -0.04 1.49 1.19 2bcpA1 ILE 340 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.20 2bcpA1 ILE 340 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 2bcpA1 ILE 340 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2bcpA1 SER 341 H -0.04 0.21 0.08 -0.55 8.46 8.17 2bcpA1 SER 341 HA -0.04 0.36 0.98 -0.75 4.49 5.04 2bcpA1 SER 341 HB2 0.08 -0.07 -0.14 -0.04 3.95 3.79 2bcpA1 SER 341 HB3 0.02 0.01 0.11 -0.04 3.93 4.02 2bcpA1 ILE 342 H -0.17 0.67 0.13 -0.55 8.25 8.34 2bcpA1 ILE 342 HA -0.24 0.17 0.93 -0.75 4.18 4.28 2bcpA1 ILE 342 HB -0.14 0.03 0.05 -0.04 1.89 1.79 2bcpA1 ILE 342 HG12 -0.11 -0.14 -0.44 -0.04 1.49 0.76 2bcpA1 ILE 342 HG13 -0.10 -0.03 -0.18 -0.04 1.21 0.86 2bcpA1 ILE 342 HG23 -0.34 0.03 -0.14 -0.04 0.93 0.45 2bcpA1 ILE 342 HD13 -0.12 0.08 -0.19 -0.04 0.88 0.61 2bcpA1 TYR 343 H -0.30 0.19 0.07 -0.55 8.29 7.69 2bcpA1 TYR 343 HA -0.12 0.08 0.33 -0.75 4.56 4.09 2bcpA1 TYR 343 HB2 -0.42 0.07 -0.11 -0.04 3.06 2.56 2bcpA1 TYR 343 HB3 -0.50 0.08 0.17 -0.04 2.98 2.68 2bcpA1 TYR 343 HD2 -0.27 -0.01 -0.11 -0.04 7.15 6.72 2bcpA1 TYR 343 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.79 2bcpA1 GLY 344 H -0.07 0.03 -0.23 -0.55 8.43 7.62 2bcpA1 GLY 344 HA2 -0.11 -0.02 0.27 -0.51 4.01 3.64 2bcpA1 GLY 344 HA3 -0.05 0.17 0.44 -0.51 4.01 4.06 2bcpA1 LEU 345 H -0.23 0.55 -0.55 -0.55 8.37 7.59 2bcpA1 LEU 345 HA -0.25 0.17 0.81 -0.75 4.35 4.33 2bcpA1 LEU 345 HB2 -0.10 0.06 -0.01 -0.04 1.64 1.55 2bcpA1 LEU 345 HB3 -0.13 0.13 0.13 -0.04 1.64 1.73 2bcpA1 LEU 345 HG -0.14 -0.11 -0.33 -0.04 1.64 1.02 2bcpA1 LEU 345 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 2bcpA1 LEU 345 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.61 2bcpA1 HIS 346 H -0.19 0.75 0.29 -0.55 8.41 8.72 2bcpA1 HIS 346 HA -0.07 0.22 1.09 -0.75 4.63 5.12 2bcpA1 HIS 346 HB2 -0.07 0.06 0.02 -0.04 3.26 3.24 2bcpA1 HIS 346 HB3 -0.05 -0.11 -0.04 -0.04 3.20 2.95 2bcpA1 HIS 346 HD2 -0.12 -0.02 -0.75 -0.04 6.97 6.03 2bcpA1 HIS 346 HE1 -0.04 -0.01 -0.18 -0.04 7.75 7.48 2bcpA1 MET 347 H -0.02 0.69 0.43 -0.55 8.47 9.03 2bcpA1 MET 347 HA 0.03 0.32 1.22 -0.75 4.52 5.33 2bcpA1 MET 347 HB2 -0.31 -0.10 0.01 -0.04 2.15 1.71 2bcpA1 MET 347 HB3 -0.11 0.05 0.15 -0.04 2.03 2.07 2bcpA1 MET 347 HG2 -0.11 0.04 -0.43 -0.04 2.63 2.09 2bcpA1 MET 347 HG3 -0.20 0.05 -0.21 -0.04 2.56 2.15 2bcpA1 MET 347 HE3 -0.87 -0.01 -0.18 -0.04 2.10 0.99 2bcpA1 VAL 348 H 0.16 0.67 0.49 -0.55 8.24 9.00 2bcpA1 VAL 348 HA 0.13 0.20 1.00 -0.75 4.13 4.71 2bcpA1 VAL 348 HB 0.02 0.04 0.11 -0.04 2.12 2.25 2bcpA1 VAL 348 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 2bcpA1 VAL 348 HG23 0.03 -0.03 -0.06 -0.04 0.95 0.86 2bcpA1 SER 349 H 0.01 0.58 0.45 -0.55 8.46 8.95 2bcpA1 SER 349 HA -0.10 0.26 0.82 -0.75 4.49 4.72 2bcpA1 SER 349 HB2 -0.32 0.10 0.24 -0.04 3.95 3.93 2bcpA1 SER 349 HB3 -0.62 -0.07 -0.06 -0.04 3.93 3.13 2bcpA1 THR 350 H -0.10 0.60 0.39 -0.55 8.28 8.62 2bcpA1 THR 350 HA -0.01 0.13 0.48 -0.75 4.39 4.24 2bcpA1 THR 350 HB 0.03 -0.00 -0.15 -0.04 4.32 4.16 2bcpA1 THR 350 HG23 0.06 0.00 -0.19 -0.04 1.22 1.05 2bcpA1 GLY 351 H -0.03 0.68 0.25 -0.55 8.43 8.79 2bcpA1 GLY 351 HA2 -0.07 -0.08 0.45 -0.51 4.01 3.80 2bcpA1 GLY 351 HA3 -0.06 0.19 0.64 -0.51 4.01 4.27 2bcpA1 LEU 352 H -0.12 0.86 0.36 -0.55 8.37 8.92 2bcpA1 LEU 352 HA -0.14 0.10 0.77 -0.75 4.35 4.32 2bcpA1 LEU 352 HB2 -0.18 0.02 -0.04 -0.04 1.64 1.40 2bcpA1 LEU 352 HB3 -0.12 -0.05 -0.10 -0.04 1.64 1.34 2bcpA1 LEU 352 HG -0.15 -0.10 -0.13 -0.04 1.64 1.22 2bcpA1 LEU 352 HD13 -0.36 0.02 -0.15 -0.04 0.93 0.40 2bcpA1 LEU 352 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.59 2bcpA1 THR 353 H -0.13 0.12 0.04 -0.55 8.28 7.77 2bcpA1 THR 353 HA -0.09 0.15 0.37 -0.75 4.39 4.07 2bcpA1 THR 353 HB -0.05 -0.15 -0.08 -0.04 4.32 3.99 2bcpA1 THR 353 HG23 -0.12 0.07 -0.43 -0.04 1.22 0.69 2bcpA1 LEU 354 H -0.05 0.12 0.04 -0.55 8.37 7.93 2bcpA1 LEU 354 HA -0.06 0.17 0.27 -0.75 4.35 3.98 2bcpA1 LEU 354 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 2bcpA1 LEU 354 HB3 -0.03 -0.11 0.06 -0.04 1.64 1.52 2bcpA1 LEU 354 HG -0.03 0.02 -0.26 -0.04 1.64 1.34 2bcpA1 LEU 354 HD13 -0.08 0.06 -0.30 -0.04 0.93 0.57 2bcpA1 LEU 354 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2bcpA1 GLU 355 H -0.03 0.01 -0.17 -0.55 8.60 7.86 2bcpA1 GLU 355 HA -0.01 0.15 0.31 -0.75 4.29 3.98 2bcpA1 GLU 355 HB2 -0.02 0.06 -0.06 -0.04 2.09 2.03 2bcpA1 GLU 355 HB3 -0.01 0.09 0.02 -0.04 1.99 2.05 2bcpA1 GLU 355 HG2 -0.02 -0.14 0.04 -0.04 2.34 2.18 2bcpA1 GLU 355 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2bcpA1 LYS 356 H -0.04 0.01 -0.35 -0.55 8.42 7.48 2bcpA1 LYS 356 HA -0.01 0.11 0.41 -0.75 4.32 4.08 2bcpA1 LYS 356 HB2 -0.07 -0.00 0.01 -0.04 1.87 1.77 2bcpA1 LYS 356 HB3 -0.07 -0.05 0.00 -0.04 1.79 1.63 2bcpA1 LYS 356 HG2 -0.01 0.06 -0.21 -0.04 1.46 1.25 2bcpA1 LYS 356 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 2bcpA1 LYS 356 HD2 -0.13 0.02 0.00 -0.04 1.69 1.55 2bcpA1 LYS 356 HD3 -0.12 -0.00 -0.04 -0.04 1.68 1.48 2bcpA1 LYS 356 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 2bcpA1 LYS 356 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2bcpA1 ALA 357 H -0.04 0.48 -0.32 -0.55 8.40 7.99 2bcpA1 ALA 357 HA 0.06 0.07 0.31 -0.75 4.34 4.02 2bcpA1 ALA 357 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 2bcpA1 LYS 358 H 0.02 0.49 -0.19 -0.55 8.42 8.19 2bcpA1 LYS 358 HA 0.06 0.21 0.51 -0.75 4.32 4.34 2bcpA1 LYS 358 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 2bcpA1 LYS 358 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 2bcpA1 LYS 358 HG2 0.00 0.05 0.09 -0.04 1.46 1.56 2bcpA1 LYS 358 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 2bcpA1 LYS 358 HD2 -0.01 -0.10 -0.10 -0.04 1.69 1.43 2bcpA1 LYS 358 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2bcpA1 LYS 358 HE2 -0.02 0.10 0.02 -0.04 2.99 3.04 2bcpA1 LYS 358 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.79 2bcpA1 ARG 359 H 0.02 0.51 -0.06 -0.55 8.46 8.38 2bcpA1 ARG 359 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2bcpA1 ARG 359 HB2 0.00 -0.05 0.11 -0.04 1.90 1.93 2bcpA1 ARG 359 HB3 0.01 0.02 0.15 -0.04 1.80 1.93 2bcpA1 ARG 359 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 2bcpA1 ARG 359 HG3 0.00 0.02 0.08 -0.04 1.67 1.73 2bcpA1 ARG 359 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2bcpA1 ARG 359 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2bcpA1 LEU 360 H 0.08 0.34 -0.59 -0.55 8.37 7.65 2bcpA1 LEU 360 HA 0.01 0.11 0.72 -0.75 4.35 4.43 2bcpA1 LEU 360 HB2 0.22 0.11 0.10 -0.04 1.64 2.03 2bcpA1 LEU 360 HB3 0.13 -0.03 0.14 -0.04 1.64 1.84 2bcpA1 LEU 360 HG 0.05 -0.03 -0.07 -0.04 1.64 1.55 2bcpA1 LEU 360 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.89 2bcpA1 LEU 360 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2bcpA1 GLY 361 H 0.01 0.52 -0.36 -0.55 8.43 8.06 2bcpA1 GLY 361 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 2bcpA1 GLY 361 HA3 -0.14 0.07 0.52 -0.51 4.01 3.94 2bcpA1 PHE 362 H 0.17 0.46 0.08 -0.55 8.34 8.50 2bcpA1 PHE 362 HA -0.01 0.16 0.82 -0.75 4.62 4.84 2bcpA1 PHE 362 HB2 -0.03 -0.01 -0.08 -0.04 3.15 2.99 2bcpA1 PHE 362 HB3 -0.02 -0.11 -0.11 -0.04 3.06 2.78 2bcpA1 PHE 362 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 2bcpA1 PHE 362 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 2bcpA1 PHE 362 HZ -0.01 0.14 0.04 -0.04 7.32 7.45 2bcpA1 ASP 363 H 0.12 0.15 0.07 -0.55 8.40 8.19 2bcpA1 ASP 363 HA 0.03 0.18 0.63 -0.75 4.63 4.72 2bcpA1 ASP 363 HB2 0.03 0.07 0.12 -0.04 2.71 2.88 2bcpA1 ASP 363 HB3 0.04 -0.17 0.26 -0.04 2.70 2.79 2bcpA1 ALA 364 H 0.03 0.46 -0.34 -0.55 8.40 8.02 2bcpA1 ALA 364 HA -0.11 0.17 0.61 -0.75 4.34 4.26 2bcpA1 ALA 364 HB3 -0.06 -0.01 -0.08 -0.04 1.41 1.22 2bcpA1 ALA 365 H -0.42 0.58 0.42 -0.55 8.40 8.43 2bcpA1 ALA 365 HA -0.18 0.11 0.76 -0.75 4.34 4.27 2bcpA1 ALA 365 HB3 -0.58 0.03 0.02 -0.04 1.41 0.83 2bcpA1 VAL 366 H -0.08 0.26 0.22 -0.55 8.24 8.09 2bcpA1 VAL 366 HA 0.00 0.32 1.08 -0.75 4.13 4.77 2bcpA1 VAL 366 HB -0.04 -0.09 -0.12 -0.04 2.12 1.82 2bcpA1 VAL 366 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2bcpA1 VAL 366 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.70 2bcpA1 THR 367 H 0.18 0.67 0.31 -0.55 8.28 8.89 2bcpA1 THR 367 HA 0.14 0.16 0.90 -0.75 4.39 4.84 2bcpA1 THR 367 HB 0.24 -0.09 -0.02 -0.04 4.32 4.40 2bcpA1 THR 367 HG23 0.12 0.02 0.03 -0.04 1.22 1.35 2bcpA1 GLU 368 H 0.10 0.24 0.18 -0.55 8.60 8.58 2bcpA1 GLU 368 HA 0.10 0.32 1.21 -0.75 4.29 5.17 2bcpA1 GLU 368 HB2 0.04 0.02 0.12 -0.04 2.09 2.24 2bcpA1 GLU 368 HB3 0.04 -0.14 -0.02 -0.04 1.99 1.83 2bcpA1 GLU 368 HG2 0.05 -0.01 0.01 -0.04 2.34 2.36 2bcpA1 GLU 368 HG3 0.04 0.05 -0.12 -0.04 2.34 2.27 2bcpA1 TYR 369 H 0.12 0.54 0.40 -0.55 8.29 8.80 2bcpA1 TYR 369 HA 0.03 0.10 0.70 -0.75 4.56 4.63 2bcpA1 TYR 369 HB2 0.06 0.05 -0.42 -0.04 3.06 2.71 2bcpA1 TYR 369 HB3 0.09 -0.03 0.01 -0.04 2.98 3.02 2bcpA1 TYR 369 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 2bcpA1 TYR 369 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 2bcpA1 THR 370 H -0.42 0.29 0.19 -0.55 8.28 7.79 2bcpA1 THR 370 HA -0.07 0.40 1.15 -0.75 4.39 5.11 2bcpA1 THR 370 HB -0.13 0.00 0.14 -0.04 4.32 4.29 2bcpA1 THR 370 HG23 -0.06 -0.00 -0.18 -0.04 1.22 0.94 2bcpA1 ASP 371 H -0.03 0.59 0.38 -0.55 8.40 8.79 2bcpA1 ASP 371 HA -0.03 0.11 0.64 -0.75 4.63 4.60 2bcpA1 ASP 371 HB2 0.22 0.01 -0.29 -0.04 2.71 2.61 2bcpA1 ASP 371 HB3 0.31 -0.01 -0.07 -0.04 2.70 2.88 2bcpA1 ASN 372 H 0.01 0.14 0.13 -0.55 8.53 8.26 2bcpA1 ASN 372 HA -0.06 0.06 0.42 -0.75 4.76 4.42 2bcpA1 ASN 372 HB2 -0.04 0.06 0.05 -0.04 2.88 2.91 2bcpA1 ASN 372 HB3 -0.10 -0.03 -0.02 -0.04 2.79 2.61 2bcpA1 ASN 372 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 2bcpA1 ASN 372 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 2bcpA1 GLN 373 H -0.38 0.62 0.36 -0.55 8.47 8.52 2bcpA1 GLN 373 HA 0.12 -0.04 0.42 -0.75 4.36 4.10 2bcpA1 GLN 373 HB2 -0.84 -0.01 0.13 -0.04 2.15 1.39 2bcpA1 GLN 373 HB3 -0.97 -0.05 0.18 -0.04 2.02 1.14 2bcpA1 GLN 373 HG2 -0.11 -0.00 0.01 -0.04 2.40 2.25 2bcpA1 GLN 373 HG3 -0.06 0.19 -0.13 -0.04 2.39 2.35 2bcpA1 GLN 373 HE21 0.06 -0.16 0.07 -0.04 6.97 6.89 2bcpA1 GLN 373 HE22 0.06 0.55 0.24 -0.04 7.69 8.50 2bcpA1 LYS 374 H -0.18 -0.02 -0.16 -0.55 8.42 7.50 2bcpA1 LYS 374 HA -0.05 0.17 0.66 -0.75 4.32 4.35 2bcpA1 LYS 374 HB2 -0.09 -0.05 -0.12 -0.04 1.87 1.57 2bcpA1 LYS 374 HB3 -0.07 0.22 -0.01 -0.04 1.79 1.89 2bcpA1 LYS 374 HG2 0.04 0.07 -0.63 -0.04 1.46 0.91 2bcpA1 LYS 374 HG3 -0.11 -0.27 -0.42 -0.04 1.46 0.61 2bcpA1 LYS 374 HD2 0.03 -0.07 -0.19 -0.04 1.69 1.42 2bcpA1 LYS 374 HD3 0.09 0.07 -0.12 -0.04 1.68 1.67 2bcpA1 LYS 374 HE2 0.20 0.05 -0.00 -0.04 2.99 3.20 2bcpA1 LYS 374 HE3 0.10 -0.10 0.00 -0.04 2.99 2.96 2bcpA1 PRO 375 HA -0.24 0.01 0.42 -0.51 4.44 4.13 2bcpA1 PRO 375 HB2 -1.77 -0.03 0.05 -0.04 2.28 0.49 2bcpA1 PRO 375 HB3 -0.76 0.01 0.11 -0.04 2.02 1.34 2bcpA1 PRO 375 HG2 -0.05 0.00 0.14 -0.04 2.03 2.08 2bcpA1 PRO 375 HG3 -0.05 -0.02 0.10 -0.04 2.03 2.02 2bcpA1 PRO 375 HD2 -0.20 0.27 0.21 -0.04 3.68 3.92 2bcpA1 PRO 375 HD3 -0.03 0.30 -0.04 -0.04 3.65 3.83 2bcpA1 GLU 376 H -0.17 0.12 0.17 -0.55 8.60 8.17 2bcpA1 GLU 376 HA -0.10 0.13 0.34 -0.75 4.29 3.90 2bcpA1 GLU 376 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.04 2bcpA1 GLU 376 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 2bcpA1 GLU 376 HG2 -0.05 -0.07 0.15 -0.04 2.34 2.33 2bcpA1 GLU 376 HG3 -0.01 0.03 0.06 -0.04 2.34 2.37 2bcpA1 PHE 377 H -0.47 -0.03 -0.48 -0.55 8.34 6.81 2bcpA1 PHE 377 HA -0.01 0.15 0.46 -0.75 4.62 4.47 2bcpA1 PHE 377 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 2bcpA1 PHE 377 HB3 -0.00 -0.02 0.02 -0.04 3.06 3.01 2bcpA1 PHE 377 HD2 -0.00 0.01 -0.23 -0.04 7.28 7.01 2bcpA1 PHE 377 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2bcpA1 PHE 377 HZ 0.08 -0.01 0.02 -0.04 7.32 7.36 2bcpA1 ILE 378 H -0.24 0.51 -0.41 -0.55 8.25 7.56 2bcpA1 ILE 378 HA 0.11 -0.04 0.44 -0.75 4.18 3.93 2bcpA1 ILE 378 HB -0.09 0.08 -0.02 -0.04 1.89 1.82 2bcpA1 ILE 378 HG12 -0.40 -0.09 -0.02 -0.04 1.49 0.93 2bcpA1 ILE 378 HG13 -0.12 0.11 -0.01 -0.04 1.21 1.15 2bcpA1 ILE 378 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.77 2bcpA1 ILE 378 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.73 2bcpA1 GLU 379 H 0.06 0.08 0.19 -0.55 8.60 8.38 2bcpA1 GLU 379 HA -0.11 0.14 0.40 -0.75 4.29 3.97 2bcpA1 GLU 379 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 2bcpA1 GLU 379 HB3 -0.38 -0.01 0.02 -0.04 1.99 1.58 2bcpA1 GLU 379 HG2 0.05 0.07 0.11 -0.04 2.34 2.53 2bcpA1 GLU 379 HG3 0.04 -0.04 0.05 -0.04 2.34 2.35 2bcpA1 HIS 380 H 0.12 0.14 -0.06 -0.55 8.41 8.06 2bcpA1 HIS 380 HA 0.06 0.20 0.83 -0.75 4.63 4.97 2bcpA1 HIS 380 HB2 0.07 -0.01 -0.04 -0.04 3.26 3.25 2bcpA1 HIS 380 HB3 0.06 -0.02 0.08 -0.04 3.20 3.27 2bcpA1 HIS 380 HD2 0.04 -0.00 0.02 -0.04 6.97 6.99 2bcpA1 HIS 380 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 2bcpA1 GLY 381 H 0.19 0.15 0.13 -0.55 8.43 8.36 2bcpA1 GLY 381 HA2 0.19 0.03 0.33 -0.51 4.01 4.04 2bcpA1 GLY 381 HA3 0.19 0.07 0.40 -0.51 4.01 4.16 2bcpA1 ASN 382 H 0.12 0.05 -0.24 -0.55 8.53 7.91 2bcpA1 ASN 382 HA -0.05 0.16 0.69 -0.75 4.76 4.81 2bcpA1 ASN 382 HB2 -0.01 0.13 -0.17 -0.04 2.88 2.80 2bcpA1 ASN 382 HB3 0.00 0.00 -0.13 -0.04 2.79 2.63 2bcpA1 ASN 382 HD21 -0.11 0.36 -0.26 -0.04 7.03 6.98 2bcpA1 ASN 382 HD22 -0.08 0.14 -0.20 -0.04 7.74 7.57 2bcpA1 PHE 383 H -0.33 0.09 0.20 -0.55 8.34 7.74 2bcpA1 PHE 383 HA 0.03 0.12 0.45 -0.75 4.62 4.46 2bcpA1 PHE 383 HB2 0.04 -0.01 0.08 -0.04 3.15 3.21 2bcpA1 PHE 383 HB3 0.05 0.26 -0.07 -0.04 3.06 3.26 2bcpA1 PHE 383 HD2 0.05 0.20 -0.46 -0.04 7.28 7.03 2bcpA1 PHE 383 HE2 0.07 0.05 -0.09 -0.04 7.38 7.38 2bcpA1 PHE 383 HZ 0.08 0.03 -0.12 -0.04 7.32 7.27 2bcpA1 PRO 384 HA -0.01 0.14 0.49 -0.51 4.44 4.55 2bcpA1 PRO 384 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 2bcpA1 PRO 384 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 2bcpA1 PRO 384 HG2 0.08 -0.01 0.09 -0.04 2.03 2.15 2bcpA1 PRO 384 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 2bcpA1 PRO 384 HD2 0.17 0.12 0.25 -0.04 3.68 4.18 2bcpA1 PRO 384 HD3 0.08 0.15 0.12 -0.04 3.65 3.96 2bcpA1 VAL 385 H -0.07 0.70 0.39 -0.55 8.24 8.71 2bcpA1 VAL 385 HA -0.00 0.22 1.01 -0.75 4.13 4.61 2bcpA1 VAL 385 HB -0.77 -0.01 0.09 -0.04 2.12 1.39 2bcpA1 VAL 385 HG13 -0.35 -0.01 -0.12 -0.04 0.97 0.45 2bcpA1 VAL 385 HG23 0.20 0.01 -0.15 -0.04 0.95 0.97 2bcpA1 THR 386 H -0.08 0.50 0.38 -0.55 8.28 8.53 2bcpA1 THR 386 HA -0.08 0.28 1.19 -0.75 4.39 5.03 2bcpA1 THR 386 HB -0.03 -0.03 0.18 -0.04 4.32 4.39 2bcpA1 THR 386 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 2bcpA1 ILE 387 H -0.01 0.78 0.45 -0.55 8.25 8.92 2bcpA1 ILE 387 HA -0.05 0.31 1.23 -0.75 4.18 4.92 2bcpA1 ILE 387 HB 0.01 -0.05 -0.09 -0.04 1.89 1.72 2bcpA1 ILE 387 HG12 -0.01 -0.00 -0.28 -0.04 1.49 1.15 2bcpA1 ILE 387 HG13 -0.12 0.07 0.09 -0.04 1.21 1.21 2bcpA1 ILE 387 HG23 0.20 0.06 0.01 -0.04 0.93 1.15 2bcpA1 ILE 387 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 2bcpA1 LYS 388 H -0.07 0.63 0.40 -0.55 8.42 8.82 2bcpA1 LYS 388 HA 0.02 0.25 0.99 -0.75 4.32 4.82 2bcpA1 LYS 388 HB2 -0.03 -0.07 0.17 -0.04 1.87 1.91 2bcpA1 LYS 388 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.66 2bcpA1 LYS 388 HG2 0.01 0.05 -0.07 -0.04 1.46 1.41 2bcpA1 LYS 388 HG3 0.01 0.03 -0.31 -0.04 1.46 1.14 2bcpA1 LYS 388 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 2bcpA1 LYS 388 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.53 2bcpA1 LYS 388 HE2 0.02 0.10 -0.11 -0.04 2.99 2.95 2bcpA1 LYS 388 HE3 0.03 -0.21 -0.06 -0.04 2.99 2.71 2bcpA1 ILE 389 H 0.05 0.83 0.32 -0.55 8.25 8.90 2bcpA1 ILE 389 HA -0.07 0.20 1.17 -0.75 4.18 4.74 2bcpA1 ILE 389 HB 0.12 0.04 0.15 -0.04 1.89 2.16 2bcpA1 ILE 389 HG12 -0.07 -0.01 -0.06 -0.04 1.49 1.31 2bcpA1 ILE 389 HG13 0.03 -0.08 -0.26 -0.04 1.21 0.86 2bcpA1 ILE 389 HG23 0.17 0.01 -0.11 -0.04 0.93 0.96 2bcpA1 ILE 389 HD13 0.24 0.00 -0.11 -0.04 0.88 0.97 2bcpA1 VAL 390 H 0.00 0.75 0.30 -0.55 8.24 8.74 2bcpA1 VAL 390 HA 0.01 0.23 1.03 -0.75 4.13 4.65 2bcpA1 VAL 390 HB -0.05 0.04 0.05 -0.04 2.12 2.12 2bcpA1 VAL 390 HG13 -0.10 0.02 -0.24 -0.04 0.97 0.61 2bcpA1 VAL 390 HG23 -0.05 -0.06 -0.18 -0.04 0.95 0.63 2bcpA1 TYR 391 H -0.29 0.64 0.35 -0.55 8.29 8.44 2bcpA1 TYR 391 HA -0.03 0.07 0.90 -0.75 4.56 4.75 2bcpA1 TYR 391 HB2 0.01 0.12 -0.30 -0.04 3.06 2.85 2bcpA1 TYR 391 HB3 0.02 -0.02 -0.32 -0.04 2.98 2.62 2bcpA1 TYR 391 HD2 0.02 0.07 -0.40 -0.04 7.15 6.79 2bcpA1 TYR 391 HE2 0.02 0.17 -0.28 -0.04 6.85 6.72 2bcpA1 ASP 392 H 0.10 0.75 0.08 -0.55 8.40 8.78 2bcpA1 ASP 392 HA 0.01 0.06 0.48 -0.75 4.63 4.42 2bcpA1 ASP 392 HB2 0.04 0.14 0.06 -0.04 2.71 2.91 2bcpA1 ASP 392 HB3 0.09 -0.12 0.17 -0.04 2.70 2.79 2bcpA1 LYS 393 H -0.04 0.57 0.30 -0.55 8.42 8.70 2bcpA1 LYS 393 HA 0.18 0.18 0.32 -0.75 4.32 4.24 2bcpA1 LYS 393 HB2 0.01 0.01 0.17 -0.04 1.87 2.02 2bcpA1 LYS 393 HB3 0.05 -0.03 0.06 -0.04 1.79 1.83 2bcpA1 LYS 393 HG2 -0.04 0.13 -0.00 -0.04 1.46 1.50 2bcpA1 LYS 393 HG3 -0.19 -0.05 0.02 -0.04 1.46 1.19 2bcpA1 LYS 393 HD2 -0.08 -0.05 -0.16 -0.04 1.69 1.36 2bcpA1 LYS 393 HD3 -0.04 0.06 -0.18 -0.04 1.68 1.48 2bcpA1 LYS 393 HE2 0.01 0.01 -0.00 -0.04 2.99 2.98 2bcpA1 LYS 393 HE3 0.01 -0.11 0.02 -0.04 2.99 2.87 2bcpA1 ASP 394 H 0.07 -0.02 -0.26 -0.55 8.40 7.64 2bcpA1 ASP 394 HA 0.05 0.15 0.46 -0.75 4.63 4.54 2bcpA1 ASP 394 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 2bcpA1 ASP 394 HB3 0.07 -0.15 0.16 -0.04 2.70 2.74 2bcpA1 SER 395 H 0.08 0.01 0.03 -0.55 8.46 8.04 2bcpA1 SER 395 HA 0.05 0.17 0.55 -0.75 4.49 4.51 2bcpA1 SER 395 HB2 0.06 0.07 0.12 -0.04 3.95 4.16 2bcpA1 SER 395 HB3 0.07 0.02 0.11 -0.04 3.93 4.09 2bcpA1 ARG 396 H 0.11 0.40 -0.32 -0.55 8.46 8.10 2bcpA1 ARG 396 HA 0.16 0.20 0.23 -0.75 4.34 4.18 2bcpA1 ARG 396 HB2 0.04 0.20 0.22 -0.04 1.90 2.31 2bcpA1 ARG 396 HB3 0.03 -0.25 0.15 -0.04 1.80 1.69 2bcpA1 ARG 396 HG2 0.05 0.09 -0.60 -0.04 1.67 1.17 2bcpA1 ARG 396 HG3 0.03 -0.08 -0.09 -0.04 1.67 1.50 2bcpA1 ARG 396 HD2 0.12 0.12 -0.17 -0.04 3.22 3.24 2bcpA1 ARG 396 HD3 0.07 0.07 -0.02 -0.04 3.22 3.30 2bcpA1 ARG 397 H 0.07 0.00 -0.49 -0.55 8.46 7.49 2bcpA1 ARG 397 HA 0.05 0.12 0.44 -0.75 4.34 4.19 2bcpA1 ARG 397 HB2 0.04 0.12 -0.09 -0.04 1.90 1.93 2bcpA1 ARG 397 HB3 0.05 0.04 -0.04 -0.04 1.80 1.81 2bcpA1 ARG 397 HG2 0.05 -0.21 -0.02 -0.04 1.67 1.45 2bcpA1 ARG 397 HG3 0.01 0.07 -0.37 -0.04 1.67 1.33 2bcpA1 ARG 397 HD2 0.03 0.11 -0.02 -0.04 3.22 3.30 2bcpA1 ARG 397 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 2bcpA1 ILE 398 H 0.05 0.65 0.23 -0.55 8.25 8.63 2bcpA1 ILE 398 HA 0.12 0.03 0.60 -0.75 4.18 4.18 2bcpA1 ILE 398 HB 0.07 0.05 0.01 -0.04 1.89 1.98 2bcpA1 ILE 398 HG12 0.10 -0.02 -0.10 -0.04 1.49 1.43 2bcpA1 ILE 398 HG13 0.05 0.05 -0.18 -0.04 1.21 1.09 2bcpA1 ILE 398 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.91 2bcpA1 ILE 398 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.76 2bcpA1 LEU 399 H 0.03 0.70 0.45 -0.55 8.37 9.00 2bcpA1 LEU 399 HA -0.10 0.25 0.93 -0.75 4.35 4.67 2bcpA1 LEU 399 HB2 -0.13 -0.03 -0.16 -0.04 1.64 1.29 2bcpA1 LEU 399 HB3 -0.27 -0.08 0.04 -0.04 1.64 1.30 2bcpA1 LEU 399 HG -0.09 0.02 -0.13 -0.04 1.64 1.40 2bcpA1 LEU 399 HD13 -0.28 -0.03 -0.23 -0.04 0.93 0.34 2bcpA1 LEU 399 HD23 -0.36 0.05 -0.07 -0.04 0.89 0.46 2bcpA1 GLY 400 H 0.00 0.42 0.31 -0.55 8.43 8.61 2bcpA1 GLY 400 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 2bcpA1 GLY 400 HA3 -0.08 0.18 0.51 -0.51 4.01 4.11 2bcpA1 ALA 401 H -0.11 0.55 0.36 -0.55 8.40 8.65 2bcpA1 ALA 401 HA -0.22 0.33 0.91 -0.75 4.34 4.60 2bcpA1 ALA 401 HB3 -0.71 -0.00 0.02 -0.04 1.41 0.68 2bcpA1 GLN 402 H -0.19 0.56 0.47 -0.55 8.47 8.76 2bcpA1 GLN 402 HA -0.07 0.30 1.08 -0.75 4.36 4.92 2bcpA1 GLN 402 HB2 -0.01 -0.10 0.11 -0.04 2.15 2.11 2bcpA1 GLN 402 HB3 0.11 0.03 0.15 -0.04 2.02 2.27 2bcpA1 GLN 402 HG2 -0.21 0.17 0.09 -0.04 2.40 2.42 2bcpA1 GLN 402 HG3 -0.12 -0.02 -0.49 -0.04 2.39 1.73 2bcpA1 GLN 402 HE21 -0.03 -0.21 0.01 -0.04 6.97 6.70 2bcpA1 GLN 402 HE22 -0.07 0.16 -0.13 -0.04 7.69 7.61 2bcpA1 MET 403 H 0.07 0.65 0.47 -0.55 8.47 9.11 2bcpA1 MET 403 HA -0.02 0.44 1.03 -0.75 4.52 5.22 2bcpA1 MET 403 HB2 0.03 -0.11 0.02 -0.04 2.15 2.05 2bcpA1 MET 403 HB3 0.02 0.03 0.03 -0.04 2.03 2.06 2bcpA1 MET 403 HG2 -0.03 0.10 0.08 -0.04 2.63 2.74 2bcpA1 MET 403 HG3 -0.09 -0.09 -0.40 -0.04 2.56 1.94 2bcpA1 MET 403 HE3 0.15 0.01 -0.32 -0.04 2.10 1.89 2bcpA1 ALA 404 H -0.02 0.48 0.39 -0.55 8.40 8.71 2bcpA1 ALA 404 HA 0.01 0.33 1.03 -0.75 4.34 4.95 2bcpA1 ALA 404 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.33 2bcpA1 ALA 405 H 0.02 0.70 0.45 -0.55 8.40 9.02 2bcpA1 ALA 405 HA 0.04 0.13 0.64 -0.75 4.34 4.39 2bcpA1 ALA 405 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 2bcpA1 ARG 406 H 0.02 0.24 0.23 -0.55 8.46 8.39 2bcpA1 ARG 406 HA -0.04 0.30 0.82 -0.75 4.34 4.67 2bcpA1 ARG 406 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 2bcpA1 ARG 406 HB3 -0.00 0.05 0.22 -0.04 1.80 2.03 2bcpA1 ARG 406 HG2 -0.02 0.06 0.02 -0.04 1.67 1.68 2bcpA1 ARG 406 HG3 0.02 -0.07 0.05 -0.04 1.67 1.63 2bcpA1 ARG 406 HD2 0.02 0.04 0.05 -0.04 3.22 3.29 2bcpA1 ARG 406 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 2bcpA1 GLU 407 H -0.26 0.08 -0.25 -0.55 8.60 7.63 2bcpA1 GLU 407 HA -0.21 0.20 0.72 -0.75 4.29 4.24 2bcpA1 GLU 407 HB2 -2.05 -0.03 -0.09 -0.04 2.09 -0.12 2bcpA1 GLU 407 HB3 -0.58 0.00 0.00 -0.04 1.99 1.37 2bcpA1 GLU 407 HG2 -0.51 -0.06 -0.34 -0.04 2.34 1.39 2bcpA1 GLU 407 HG3 -0.46 0.07 -0.12 -0.04 2.34 1.79 2bcpA1 ASP 408 H -0.33 0.20 0.06 -0.55 8.40 7.78 2bcpA1 ASP 408 HA -0.23 0.01 0.48 -0.75 4.63 4.14 2bcpA1 ASP 408 HB2 -0.40 0.07 0.08 -0.04 2.71 2.42 2bcpA1 ASP 408 HB3 -0.18 0.08 0.18 -0.04 2.70 2.74 2bcpA1 VAL 409 H -0.01 0.25 0.16 -0.55 8.24 8.08 2bcpA1 VAL 409 HA 0.07 0.27 0.85 -0.75 4.13 4.58 2bcpA1 VAL 409 HB 0.20 -0.04 0.13 -0.04 2.12 2.36 2bcpA1 VAL 409 HG13 0.31 0.05 -0.19 -0.04 0.97 1.11 2bcpA1 VAL 409 HG23 0.09 0.02 -0.13 -0.04 0.95 0.89 2bcpA1 SER 410 H -0.03 0.13 -0.17 -0.55 8.46 7.84 2bcpA1 SER 410 HA -0.03 0.06 0.27 -0.75 4.49 4.03 2bcpA1 SER 410 HB2 -0.06 0.02 -0.02 -0.04 3.95 3.84 2bcpA1 SER 410 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 2bcpA1 MET 411 H -0.04 0.17 -0.39 -0.55 8.47 7.65 2bcpA1 MET 411 HA -0.25 0.05 0.34 -0.75 4.52 3.91 2bcpA1 MET 411 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 2bcpA1 MET 411 HB3 0.06 0.04 -0.02 -0.04 2.03 2.06 2bcpA1 MET 411 HG2 -0.00 -0.08 -0.04 -0.04 2.63 2.47 2bcpA1 MET 411 HG3 0.01 0.09 -0.03 -0.04 2.56 2.59 2bcpA1 MET 411 HE3 0.04 0.02 -0.03 -0.04 2.10 2.09 2bcpA1 GLY 412 H 0.02 0.47 -0.30 -0.55 8.43 8.07 2bcpA1 GLY 412 HA2 0.07 0.05 0.35 -0.51 4.01 3.98 2bcpA1 GLY 412 HA3 0.13 0.11 0.25 -0.51 4.01 4.00 2bcpA1 ILE 413 H -0.07 0.47 -0.35 -0.55 8.25 7.75 2bcpA1 ILE 413 HA 0.27 0.07 0.34 -0.75 4.18 4.10 2bcpA1 ILE 413 HB -0.01 0.01 0.01 -0.04 1.89 1.87 2bcpA1 ILE 413 HG12 0.01 0.04 -0.19 -0.04 1.49 1.30 2bcpA1 ILE 413 HG13 0.08 -0.08 -0.10 -0.04 1.21 1.06 2bcpA1 ILE 413 HG23 -0.11 0.04 -0.18 -0.04 0.93 0.64 2bcpA1 ILE 413 HD13 -0.04 0.03 -0.27 -0.04 0.88 0.57 2bcpA1 HIS 414 H -0.19 0.46 -0.34 -0.55 8.41 7.80 2bcpA1 HIS 414 HA 0.05 -0.02 0.36 -0.75 4.63 4.27 2bcpA1 HIS 414 HB2 0.03 0.15 0.10 -0.04 3.26 3.50 2bcpA1 HIS 414 HB3 0.02 -0.02 0.02 -0.04 3.20 3.17 2bcpA1 HIS 414 HD2 0.01 0.04 0.07 -0.04 6.97 7.04 2bcpA1 HIS 414 HE1 -0.00 -0.05 -0.08 -0.04 7.75 7.57 2bcpA1 MET 415 H 0.09 0.31 -0.25 -0.55 8.47 8.06 2bcpA1 MET 415 HA -0.02 0.06 0.35 -0.75 4.52 4.15 2bcpA1 MET 415 HB2 -0.06 0.02 0.07 -0.04 2.15 2.13 2bcpA1 MET 415 HB3 -0.23 0.13 0.04 -0.04 2.03 1.93 2bcpA1 MET 415 HG2 -0.30 -0.05 -0.18 -0.04 2.63 2.06 2bcpA1 MET 415 HG3 -0.13 0.02 -0.01 -0.04 2.56 2.40 2bcpA1 MET 415 HE3 -0.90 -0.00 -0.16 -0.04 2.10 1.00 2bcpA1 PHE 416 H 0.19 0.26 -0.38 -0.55 8.34 7.86 2bcpA1 PHE 416 HA 0.02 0.10 0.45 -0.75 4.62 4.43 2bcpA1 PHE 416 HB2 0.02 0.09 0.02 -0.04 3.15 3.24 2bcpA1 PHE 416 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.90 2bcpA1 PHE 416 HD2 0.03 0.05 -0.05 -0.04 7.28 7.26 2bcpA1 PHE 416 HE2 0.05 0.02 -0.09 -0.04 7.38 7.31 2bcpA1 PHE 416 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.25 2bcpA1 SER 417 H 0.16 0.42 -0.25 -0.55 8.46 8.24 2bcpA1 SER 417 HA 0.08 -0.03 0.39 -0.75 4.49 4.18 2bcpA1 SER 417 HB2 0.12 -0.01 0.09 -0.04 3.95 4.10 2bcpA1 SER 417 HB3 0.11 0.22 0.20 -0.04 3.93 4.42 2bcpA1 LEU 418 H 0.05 0.55 -0.11 -0.55 8.37 8.32 2bcpA1 LEU 418 HA 0.03 0.02 0.36 -0.75 4.35 4.00 2bcpA1 LEU 418 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2bcpA1 LEU 418 HB3 -0.00 0.12 0.09 -0.04 1.64 1.81 2bcpA1 LEU 418 HG -0.00 0.01 -0.18 -0.04 1.64 1.43 2bcpA1 LEU 418 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2bcpA1 LEU 418 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2bcpA1 ALA 419 H -0.00 0.53 -0.22 -0.55 8.40 8.16 2bcpA1 ALA 419 HA -0.01 0.00 0.34 -0.75 4.34 3.91 2bcpA1 ALA 419 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2bcpA1 ILE 420 H 0.06 0.48 -0.33 -0.55 8.25 7.91 2bcpA1 ILE 420 HA 0.03 0.16 0.43 -0.75 4.18 4.04 2bcpA1 ILE 420 HB 0.04 0.01 0.06 -0.04 1.89 1.96 2bcpA1 ILE 420 HG12 0.04 0.15 -0.33 -0.04 1.49 1.31 2bcpA1 ILE 420 HG13 0.10 0.11 -0.06 -0.04 1.21 1.32 2bcpA1 ILE 420 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2bcpA1 ILE 420 HD13 0.03 -0.07 -0.33 -0.04 0.88 0.47 2bcpA1 GLN 421 H 0.04 0.45 -0.14 -0.55 8.47 8.27 2bcpA1 GLN 421 HA 0.05 -0.03 0.37 -0.75 4.36 3.99 2bcpA1 GLN 421 HB2 0.04 -0.12 0.04 -0.04 2.15 2.07 2bcpA1 GLN 421 HB3 0.03 0.07 0.18 -0.04 2.02 2.26 2bcpA1 GLN 421 HG2 0.04 0.06 -0.30 -0.04 2.40 2.15 2bcpA1 GLN 421 HG3 0.05 0.07 0.00 -0.04 2.39 2.47 2bcpA1 GLN 421 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 2bcpA1 GLN 421 HE22 0.02 0.06 -0.09 -0.04 7.69 7.64 2bcpA1 GLU 422 H 0.02 0.55 -0.21 -0.55 8.60 8.42 2bcpA1 GLU 422 HA 0.03 0.11 0.55 -0.75 4.29 4.22 2bcpA1 GLU 422 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2bcpA1 GLU 422 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 2bcpA1 GLU 422 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 2bcpA1 GLU 422 HG3 0.00 -0.07 -0.04 -0.04 2.34 2.19 2bcpA1 GLY 423 H 0.03 0.31 -0.39 -0.55 8.43 7.83 2bcpA1 GLY 423 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 2bcpA1 GLY 423 HA3 0.03 0.05 0.51 -0.51 4.01 4.09 2bcpA1 VAL 424 H 0.02 0.51 0.04 -0.55 8.24 8.25 2bcpA1 VAL 424 HA 0.01 0.04 0.44 -0.75 4.13 3.86 2bcpA1 VAL 424 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2bcpA1 VAL 424 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2bcpA1 VAL 424 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 2bcpA1 THR 425 H 0.00 0.07 0.19 -0.55 8.28 7.99 2bcpA1 THR 425 HA 0.02 0.21 0.67 -0.75 4.39 4.53 2bcpA1 THR 425 HB 0.00 0.03 0.09 -0.04 4.32 4.40 2bcpA1 THR 425 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 2bcpA1 ILE 426 H -0.03 0.84 0.28 -0.55 8.25 8.78 2bcpA1 ILE 426 HA -0.06 0.01 0.33 -0.75 4.18 3.71 2bcpA1 ILE 426 HB -0.29 -0.01 0.00 -0.04 1.89 1.55 2bcpA1 ILE 426 HG12 -0.79 0.00 -0.06 -0.04 1.49 0.60 2bcpA1 ILE 426 HG13 -0.26 0.12 -0.03 -0.04 1.21 1.00 2bcpA1 ILE 426 HG23 -0.36 0.04 -0.06 -0.04 0.93 0.52 2bcpA1 ILE 426 HD13 -0.08 -0.03 -0.03 -0.04 0.88 0.70 2bcpA1 GLU 427 H -0.06 0.09 -0.23 -0.55 8.60 7.86 2bcpA1 GLU 427 HA -0.06 0.19 0.40 -0.75 4.29 4.07 2bcpA1 GLU 427 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.03 2bcpA1 GLU 427 HB3 -0.03 0.03 -0.09 -0.04 1.99 1.87 2bcpA1 GLU 427 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.29 2bcpA1 GLU 427 HG3 -0.04 0.07 0.00 -0.04 2.34 2.33 2bcpA1 LYS 428 H -0.03 0.03 -0.16 -0.55 8.42 7.72 2bcpA1 LYS 428 HA -0.02 0.08 0.34 -0.75 4.32 3.97 2bcpA1 LYS 428 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.92 2bcpA1 LYS 428 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.81 2bcpA1 LYS 428 HG2 -0.02 0.00 -0.16 -0.04 1.46 1.24 2bcpA1 LYS 428 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 2bcpA1 LYS 428 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 2bcpA1 LYS 428 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2bcpA1 LYS 428 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bcpA1 LYS 428 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2bcpA1 LEU 429 H -0.04 0.57 -0.31 -0.55 8.37 8.04 2bcpA1 LEU 429 HA -0.06 -0.02 0.29 -0.75 4.35 3.81 2bcpA1 LEU 429 HB2 -0.03 0.03 -0.04 -0.04 1.64 1.55 2bcpA1 LEU 429 HB3 -0.03 0.13 0.02 -0.04 1.64 1.72 2bcpA1 LEU 429 HG -0.07 0.01 -0.22 -0.04 1.64 1.32 2bcpA1 LEU 429 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.61 2bcpA1 LEU 429 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2bcpA1 ALA 430 H -0.05 0.43 -0.34 -0.55 8.40 7.89 2bcpA1 ALA 430 HA -0.05 -0.06 0.30 -0.75 4.34 3.78 2bcpA1 ALA 430 HB3 -0.05 0.06 -0.02 -0.04 1.41 1.36 2bcpA1 LEU 431 H -0.04 0.31 -0.48 -0.55 8.37 7.61 2bcpA1 LEU 431 HA -0.05 0.14 0.74 -0.75 4.35 4.44 2bcpA1 LEU 431 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 2bcpA1 LEU 431 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.59 2bcpA1 LEU 431 HG -0.03 0.03 -0.11 -0.04 1.64 1.48 2bcpA1 LEU 431 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2bcpA1 LEU 431 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2bcpA1 THR 432 H -0.05 0.52 -0.25 -0.55 8.28 7.95 2bcpA1 THR 432 HA -0.04 -0.05 0.36 -0.75 4.39 3.90 2bcpA1 THR 432 HB -0.08 0.02 0.01 -0.04 4.32 4.23 2bcpA1 THR 432 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 2bcpA1 ASP 433 H -0.03 0.06 0.13 -0.55 8.40 8.02 2bcpA1 ASP 433 HA -0.03 0.12 0.47 -0.75 4.63 4.44 2bcpA1 ASP 433 HB2 -0.01 0.05 0.11 -0.04 2.71 2.83 2bcpA1 ASP 433 HB3 -0.00 -0.05 0.19 -0.04 2.70 2.80 2bcpA1 ILE 434 H -0.06 0.36 0.22 -0.55 8.25 8.22 2bcpA1 ILE 434 HA -0.03 0.05 0.81 -0.75 4.18 4.26 2bcpA1 ILE 434 HB -0.14 0.05 0.19 -0.04 1.89 1.95 2bcpA1 ILE 434 HG12 -0.09 0.30 -0.23 -0.04 1.49 1.43 2bcpA1 ILE 434 HG13 -0.12 -0.14 -0.06 -0.04 1.21 0.84 2bcpA1 ILE 434 HG23 -0.24 0.01 -0.04 -0.04 0.93 0.61 2bcpA1 ILE 434 HD13 -0.09 0.01 -0.17 -0.04 0.88 0.59 2bcpA1 PHE 435 H 0.20 0.08 0.03 -0.55 8.34 8.10 2bcpA1 PHE 435 HA 0.04 0.07 0.29 -0.75 4.62 4.26 2bcpA1 PHE 435 HB2 0.03 -0.00 0.06 -0.04 3.15 3.20 2bcpA1 PHE 435 HB3 0.02 0.01 0.07 -0.04 3.06 3.12 2bcpA1 PHE 435 HD2 0.03 0.01 -0.25 -0.04 7.28 7.02 2bcpA1 PHE 435 HE2 0.14 -0.04 -0.11 -0.04 7.38 7.33 2bcpA1 PHE 435 HZ 0.18 0.01 -0.11 -0.04 7.32 7.37 2bcpA1 PHE 436 H 0.33 0.18 0.12 -0.55 8.34 8.43 2bcpA1 PHE 436 HA -0.14 0.18 0.75 -0.75 4.62 4.65 2bcpA1 PHE 436 HB2 -0.09 0.18 -0.07 -0.04 3.15 3.13 2bcpA1 PHE 436 HB3 0.00 -0.03 0.08 -0.04 3.06 3.06 2bcpA1 PHE 436 HD2 -0.02 0.05 -0.32 -0.04 7.28 6.95 2bcpA1 PHE 436 HE2 0.02 0.08 -0.05 -0.04 7.38 7.39 2bcpA1 PHE 436 HZ 0.10 -0.02 -0.00 -0.04 7.32 7.35 2bcpA1 LEU 437 H -0.11 0.31 -0.04 -0.55 8.37 7.99 2bcpA1 LEU 437 HA -0.58 0.19 0.60 -0.75 4.35 3.80 2bcpA1 LEU 437 HB2 -0.00 0.11 -0.07 -0.04 1.64 1.63 2bcpA1 LEU 437 HB3 0.09 -0.06 0.07 -0.04 1.64 1.69 2bcpA1 LEU 437 HG -0.23 -0.29 -0.08 -0.04 1.64 1.00 2bcpA1 LEU 437 HD13 -0.14 0.04 0.08 -0.04 0.93 0.87 2bcpA1 LEU 437 HD23 -0.85 0.02 -0.04 -0.04 0.89 -0.02 2bcpA1 PRO 438 HA 0.07 0.32 0.54 -0.51 4.44 4.85 2bcpA1 PRO 438 HB2 0.11 0.04 0.01 -0.04 2.28 2.40 2bcpA1 PRO 438 HB3 0.31 0.02 0.14 -0.04 2.02 2.44 2bcpA1 PRO 438 HG2 -0.29 0.00 0.07 -0.04 2.03 1.78 2bcpA1 PRO 438 HG3 -0.05 0.07 0.07 -0.04 2.03 2.08 2bcpA1 PRO 438 HD2 -0.38 0.11 0.21 -0.04 3.68 3.58 2bcpA1 PRO 438 HD3 -0.74 0.16 0.11 -0.04 3.65 3.14 2bcpA1 HIS 439 H -0.20 0.04 -0.32 -0.55 8.41 7.39 2bcpA1 HIS 439 HA -0.02 0.09 0.41 -0.75 4.63 4.36 2bcpA1 HIS 439 HB2 -0.79 -0.04 -0.03 -0.04 3.26 2.37 2bcpA1 HIS 439 HB3 -0.19 0.04 0.01 -0.04 3.20 3.02 2bcpA1 HIS 439 HD2 -0.00 0.03 0.01 -0.04 6.97 6.96 2bcpA1 HIS 439 HE1 -0.09 0.01 -0.00 -0.04 7.75 7.63 2bcpA1 PHE 440 H 0.03 0.35 -0.24 -0.55 8.34 7.94 2bcpA1 PHE 440 HA 0.12 0.22 0.98 -0.75 4.62 5.19 2bcpA1 PHE 440 HB2 0.32 -0.01 0.05 -0.04 3.15 3.47 2bcpA1 PHE 440 HB3 0.25 -0.03 -0.03 -0.04 3.06 3.20 2bcpA1 PHE 440 HD2 0.16 0.15 -0.26 -0.04 7.28 7.28 2bcpA1 PHE 440 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 2bcpA1 PHE 440 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2bcpA1 ASN 441 H 0.14 0.52 0.23 -0.55 8.53 8.88 2bcpA1 ASN 441 HA 0.02 0.52 0.69 -0.75 4.76 5.24 2bcpA1 ASN 441 HB2 -0.13 -0.16 0.23 -0.04 2.88 2.78 2bcpA1 ASN 441 HB3 -0.08 0.04 -0.08 -0.04 2.79 2.63 2bcpA1 ASN 441 HD21 -1.33 0.19 -0.17 -0.04 7.03 5.68 2bcpA1 ASN 441 HD22 -0.55 -0.09 -0.08 -0.04 7.74 6.97 2bcpA1 LYS 442 H -0.04 0.11 0.15 -0.55 8.42 8.09 2bcpA1 LYS 442 HA 0.10 0.16 0.72 -0.75 4.32 4.54 2bcpA1 LYS 442 HB2 -0.02 -0.05 -0.23 -0.04 1.87 1.53 2bcpA1 LYS 442 HB3 -0.02 -0.07 -0.17 -0.04 1.79 1.49 2bcpA1 LYS 442 HG2 -0.05 -0.07 -0.30 -0.04 1.46 1.00 2bcpA1 LYS 442 HG3 -0.02 0.15 -0.44 -0.04 1.46 1.11 2bcpA1 LYS 442 HD2 0.06 0.04 -0.13 -0.04 1.69 1.62 2bcpA1 LYS 442 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.52 2bcpA1 LYS 442 HE2 -0.06 -0.17 -0.13 -0.04 2.99 2.59 2bcpA1 LYS 442 HE3 -0.02 0.20 -0.24 -0.04 2.99 2.88 2bcpA1 PRO 443 HA -0.69 0.11 0.42 -0.51 4.44 3.76 2bcpA1 PRO 443 HB2 -0.25 0.01 0.05 -0.04 2.28 2.05 2bcpA1 PRO 443 HB3 -0.72 0.06 0.07 -0.04 2.02 1.39 2bcpA1 PRO 443 HG2 -0.41 0.05 0.07 -0.04 2.03 1.70 2bcpA1 PRO 443 HG3 -2.22 0.05 0.04 -0.04 2.03 -0.14 2bcpA1 PRO 443 HD2 -0.15 0.07 0.16 -0.04 3.68 3.71 2bcpA1 PRO 443 HD3 -0.17 0.15 0.20 -0.04 3.65 3.79 2bcpA1 TYR 444 H 0.02 0.11 -0.19 -0.55 8.29 7.68 2bcpA1 TYR 444 HA -0.14 0.20 0.72 -0.75 4.56 4.59 2bcpA1 TYR 444 HB2 -0.09 -0.05 0.13 -0.04 3.06 3.01 2bcpA1 TYR 444 HB3 -0.10 0.03 0.08 -0.04 2.98 2.95 2bcpA1 TYR 444 HD2 -0.12 -0.03 -0.04 -0.04 7.15 6.93 2bcpA1 TYR 444 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.71 2bcpA1 ASN 445 H -0.16 0.39 -0.31 -0.55 8.53 7.91 2bcpA1 ASN 445 HA -0.10 0.08 0.36 -0.75 4.76 4.34 2bcpA1 ASN 445 HB2 -0.44 -0.09 0.13 -0.04 2.88 2.44 2bcpA1 ASN 445 HB3 -0.22 0.29 0.12 -0.04 2.79 2.94 2bcpA1 ASN 445 HD21 -0.18 0.04 0.07 -0.04 7.03 6.92 2bcpA1 ASN 445 HD22 -0.20 0.32 0.06 -0.04 7.74 7.88 2bcpA1 TYR 446 H -0.33 0.22 0.10 -0.55 8.29 7.73 2bcpA1 TYR 446 HA -0.09 0.12 0.26 -0.75 4.56 4.09 2bcpA1 TYR 446 HB2 0.20 0.02 -0.03 -0.04 3.06 3.21 2bcpA1 TYR 446 HB3 0.22 0.06 -0.01 -0.04 2.98 3.21 2bcpA1 TYR 446 HD2 0.07 0.06 -0.20 -0.04 7.15 7.04 2bcpA1 TYR 446 HE2 0.06 0.02 -0.04 -0.04 6.85 6.85 2bcpA1 ILE 447 H -0.27 0.07 -0.34 -0.55 8.25 7.17 2bcpA1 ILE 447 HA 0.20 0.09 0.43 -0.75 4.18 4.15 2bcpA1 ILE 447 HB -0.11 -0.01 0.04 -0.04 1.89 1.77 2bcpA1 ILE 447 HG12 0.39 0.01 -0.07 -0.04 1.49 1.78 2bcpA1 ILE 447 HG13 -0.06 -0.08 -0.05 -0.04 1.21 0.99 2bcpA1 ILE 447 HG23 0.02 0.03 -0.21 -0.04 0.93 0.73 2bcpA1 ILE 447 HD13 0.02 0.01 -0.04 -0.04 0.88 0.84 2bcpA1 THR 448 H -0.12 0.08 -0.12 -0.55 8.28 7.58 2bcpA1 THR 448 HA -0.07 0.16 0.39 -0.75 4.39 4.12 2bcpA1 THR 448 HB -0.12 -0.00 0.07 -0.04 4.32 4.23 2bcpA1 THR 448 HG23 -0.09 0.08 0.01 -0.04 1.22 1.18 2bcpA1 MET 449 H -0.16 0.47 -0.29 -0.55 8.47 7.94 2bcpA1 MET 449 HA -0.18 0.06 0.32 -0.75 4.52 3.96 2bcpA1 MET 449 HB2 -0.80 -0.05 -0.06 -0.04 2.15 1.20 2bcpA1 MET 449 HB3 -1.29 -0.02 -0.11 -0.04 2.03 0.58 2bcpA1 MET 449 HG2 -0.13 0.16 -0.26 -0.04 2.63 2.36 2bcpA1 MET 449 HG3 -0.25 -0.00 -0.13 -0.04 2.56 2.14 2bcpA1 MET 449 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 2bcpA1 ALA 450 H -0.12 0.44 -0.36 -0.55 8.40 7.81 2bcpA1 ALA 450 HA 0.03 0.05 0.26 -0.75 4.34 3.92 2bcpA1 ALA 450 HB3 0.12 0.01 -0.03 -0.04 1.41 1.46 2bcpA1 ALA 451 H -0.01 0.55 -0.21 -0.55 8.40 8.18 2bcpA1 ALA 451 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 2bcpA1 ALA 451 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2bcpA1 LEU 452 H -0.05 0.62 -0.08 -0.55 8.37 8.31 2bcpA1 LEU 452 HA -0.04 0.03 0.47 -0.75 4.35 4.06 2bcpA1 LEU 452 HB2 -0.04 0.04 0.11 -0.04 1.64 1.70 2bcpA1 LEU 452 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.53 2bcpA1 LEU 452 HG -0.04 0.13 0.08 -0.04 1.64 1.77 2bcpA1 LEU 452 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2bcpA1 LEU 452 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2bcpA1 GLY 453 H -0.03 0.35 -0.43 -0.55 8.43 7.77 2bcpA1 GLY 453 HA2 0.02 0.02 0.44 -0.51 4.01 3.97 2bcpA1 GLY 453 HA3 0.04 -0.03 0.30 -0.51 4.01 3.81 2bcpA1 ALA 454 H -0.04 0.30 -0.65 -0.55 8.40 7.47 2bcpA1 ALA 454 HA 0.07 -0.14 0.35 -0.75 4.34 3.86 2bcpA1 ALA 454 HB3 -0.28 -0.00 0.00 -0.04 1.41 1.09 2bcpA1 LYS 455 H 0.19 -0.02 0.07 -0.55 8.42 8.11 2bcpA1 LYS 455 HA 0.06 0.25 0.82 -0.75 4.32 4.70 2bcpA1 LYS 455 HB2 0.09 0.03 0.21 -0.04 1.87 2.17 2bcpA1 LYS 455 HB3 0.08 -0.42 0.27 -0.04 1.79 1.68 2bcpA1 LYS 455 HG2 0.05 -0.06 0.06 -0.04 1.46 1.47 2bcpA1 LYS 455 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 2bcpA1 LYS 455 HD2 0.05 0.22 -0.21 -0.04 1.69 1.70 2bcpA1 LYS 455 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 2bcpA1 LYS 455 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2bcpA1 LYS 455 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 2bcpA1 ASP 456 H 0.10 0.08 0.08 -0.55 8.40 8.12 2bcpA1 ASP 456 HA 0.07 0.07 0.16 -0.75 4.63 4.17 2bcpA1 ASP 456 HB2 0.07 -0.03 -0.02 -0.04 2.71 2.69 2bcpA1 ASP 456 HB3 0.03 0.05 0.06 -0.04 2.70 2.80