============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 64 0.840 74.089 12.876 35.264 -99.200 -91.000 PHE 71 1.000 76.648 21.368 19.940 -99.200 -91.000 PHE 72 1.000 71.776 17.574 25.847 -99.200 -91.000 TYR 84 0.840 56.486 27.774 22.252 -99.200 -91.000 HIS 86 0.900 54.362 27.911 28.514 -99.200 -91.000 TYR 87 0.840 48.535 33.644 26.722 -99.200 -91.000 TYR 98 0.840 48.379 35.101 34.033 -99.200 -91.000 TRP 109 1.040 51.763 21.299 19.059 -99.200 -91.000 TRP6 109 1.020 52.394 20.912 21.282 -99.200 -91.000 TYR 116 0.840 38.139 23.572 28.520 -99.200 -91.000 HIS 125 0.900 33.437 30.242 23.045 -99.200 -91.000 HIS 129 0.900 38.456 25.981 16.506 -99.200 -91.000 HIS 162 0.900 39.129 17.546 17.070 -99.200 -91.000 TYR 169 0.840 44.153 8.098 29.096 -99.200 -91.000 PHE 211 1.000 44.566 1.240 20.918 -99.200 -91.000 TRP 220 1.040 34.397 -1.868 13.490 -99.200 -91.000 TRP6 220 1.020 34.414 0.218 12.397 -99.200 -91.000 TYR 234 0.840 44.475 2.009 12.143 -99.200 -91.000 PHE 259 1.000 56.523 -0.193 19.512 -99.200 -91.000 TRP 268 1.040 70.365 7.234 31.786 -99.200 -91.000 TRP6 268 1.020 71.417 9.343 31.792 -99.200 -91.000 TYR 275 0.840 63.532 19.268 54.770 -99.200 -91.000 HIS 276 0.900 67.229 20.596 54.507 -99.200 -91.000 PHE 317 1.000 58.363 13.132 6.774 -99.200 -91.000 PHE 318 1.000 52.597 17.401 12.028 -99.200 -91.000 HIS 331 0.900 53.946 16.548 36.830 -99.200 -91.000 PHE 355 1.000 64.036 13.148 5.863 -99.200 -91.000 HIS 370 0.900 54.156 21.888 30.578 -99.200 -91.000 HIS 372 0.900 57.269 19.615 35.466 -99.200 -91.000 TYR 402 0.840 62.898 17.920 41.012 -99.200 -91.000 HIS 412 0.900 52.233 21.280 33.752 -99.200 -91.000 TYR 422 0.840 68.634 22.475 9.275 -99.200 -91.000 HIS 425 0.900 58.114 29.053 5.118 -99.200 -91.000 PHE 439 1.000 46.891 25.485 12.985 -99.200 -91.000 TYR 440 0.840 47.034 30.436 12.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajbB1 THR 1 HA -0.01 -0.06 0.16 -0.75 4.39 3.73 1ajbB1 THR 1 HB -0.01 0.02 -0.07 -0.04 4.32 4.21 1ajbB1 THR 1 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1ajbB1 PRO 2 HA -0.00 0.06 0.64 -0.51 4.44 4.63 1ajbB1 PRO 2 HB2 -0.01 0.04 0.15 -0.04 2.28 2.42 1ajbB1 PRO 2 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 1ajbB1 PRO 2 HG2 -0.01 0.05 0.14 -0.04 2.03 2.17 1ajbB1 PRO 2 HG3 -0.01 -0.04 0.08 -0.04 2.03 2.03 1ajbB1 PRO 2 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 1ajbB1 PRO 2 HD3 -0.01 0.07 0.05 -0.04 3.65 3.73 1ajbB1 GLU 3 H -0.00 0.35 0.17 -0.55 8.60 8.57 1ajbB1 GLU 3 HA -0.02 0.08 0.84 -0.75 4.29 4.43 1ajbB1 GLU 3 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1ajbB1 GLU 3 HB3 -0.00 -0.02 0.24 -0.04 1.99 2.16 1ajbB1 GLU 3 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1ajbB1 GLU 3 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.21 1ajbB1 MET 4 H -0.02 0.30 0.03 -0.55 8.47 8.23 1ajbB1 MET 4 HA 0.02 0.17 0.33 -0.75 4.52 4.28 1ajbB1 MET 4 HB2 -0.11 -0.05 0.02 -0.04 2.15 1.97 1ajbB1 MET 4 HB3 -0.11 -0.03 0.03 -0.04 2.03 1.88 1ajbB1 MET 4 HG2 -0.08 0.06 0.16 -0.04 2.63 2.73 1ajbB1 MET 4 HG3 -0.06 0.02 0.16 -0.04 2.56 2.63 1ajbB1 MET 4 HE3 -0.16 -0.02 -0.04 -0.04 2.10 1.84 1ajbB1 PRO 5 HA 0.09 0.13 0.70 -0.51 4.44 4.85 1ajbB1 PRO 5 HB2 0.05 0.05 -0.18 -0.04 2.28 2.16 1ajbB1 PRO 5 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 1ajbB1 PRO 5 HG2 0.04 0.02 0.02 -0.04 2.03 2.07 1ajbB1 PRO 5 HG3 0.03 -0.04 0.01 -0.04 2.03 1.99 1ajbB1 PRO 5 HD2 0.05 0.14 -0.01 -0.04 3.68 3.81 1ajbB1 PRO 5 HD3 0.03 0.13 -0.03 -0.04 3.65 3.74 1ajbB1 VAL 6 H -0.00 0.09 0.16 -0.55 8.24 7.94 1ajbB1 VAL 6 HA -0.04 0.16 0.69 -0.75 4.13 4.19 1ajbB1 VAL 6 HB -0.09 -0.07 0.03 -0.04 2.12 1.94 1ajbB1 VAL 6 HG13 -0.07 0.06 -0.11 -0.04 0.97 0.81 1ajbB1 VAL 6 HG23 -0.58 0.01 -0.04 -0.04 0.95 0.29 1ajbB1 LEU 7 H 0.06 0.71 0.14 -0.55 8.37 8.73 1ajbB1 LEU 7 HA 0.03 -0.03 0.48 -0.75 4.35 4.06 1ajbB1 LEU 7 HB2 0.19 0.01 0.05 -0.04 1.64 1.85 1ajbB1 LEU 7 HB3 0.02 -0.07 -0.08 -0.04 1.64 1.47 1ajbB1 LEU 7 HG 0.08 0.12 -0.32 -0.04 1.64 1.48 1ajbB1 LEU 7 HD13 0.08 0.04 -0.11 -0.04 0.93 0.90 1ajbB1 LEU 7 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1ajbB1 GLU 8 H 0.00 0.16 0.16 -0.55 8.60 8.37 1ajbB1 GLU 8 HA 0.06 0.09 0.45 -0.75 4.29 4.14 1ajbB1 GLU 8 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 1ajbB1 GLU 8 HB3 0.00 0.02 0.07 -0.04 1.99 2.05 1ajbB1 GLU 8 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 1ajbB1 GLU 8 HG3 -0.01 0.14 0.15 -0.04 2.34 2.59 1ajbB1 ASN 9 H -0.17 0.22 -0.12 -0.55 8.53 7.92 1ajbB1 ASN 9 HA -0.44 0.18 0.84 -0.75 4.76 4.59 1ajbB1 ASN 9 HB2 -0.08 0.04 -0.16 -0.04 2.88 2.63 1ajbB1 ASN 9 HB3 -0.13 -0.02 0.07 -0.04 2.79 2.67 1ajbB1 ASN 9 HD21 -0.11 0.11 -0.19 -0.04 7.03 6.81 1ajbB1 ASN 9 HD22 -0.11 0.01 -0.13 -0.04 7.74 7.46 1ajbB1 ARG 10 H -2.32 0.15 -0.17 -0.55 8.46 5.57 1ajbB1 ARG 10 HA -0.31 0.40 0.82 -0.75 4.34 4.49 1ajbB1 ARG 10 HB2 -0.54 -0.04 -0.04 -0.04 1.90 1.24 1ajbB1 ARG 10 HB3 -0.14 -0.04 0.14 -0.04 1.80 1.72 1ajbB1 ARG 10 HG2 -0.27 -0.06 -0.40 -0.04 1.67 0.91 1ajbB1 ARG 10 HG3 -0.02 0.08 -0.13 -0.04 1.67 1.56 1ajbB1 ARG 10 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.06 1ajbB1 ARG 10 HD3 -0.11 0.15 -0.01 -0.04 3.22 3.21 1ajbB1 ALA 11 H -0.33 0.00 -0.24 -0.55 8.40 7.29 1ajbB1 ALA 11 HA -0.02 0.23 0.55 -0.75 4.34 4.35 1ajbB1 ALA 11 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1ajbB1 ALA 12 H -0.02 0.54 0.20 -0.55 8.40 8.57 1ajbB1 ALA 12 HA -0.03 0.20 0.16 -0.75 4.34 3.90 1ajbB1 ALA 12 HB3 -0.02 -0.03 0.13 -0.04 1.41 1.45 1ajbB1 GLN 13 H -0.03 0.48 0.10 -0.55 8.47 8.47 1ajbB1 GLN 13 HA -0.04 0.05 0.36 -0.75 4.36 3.98 1ajbB1 GLN 13 HB2 -0.03 0.11 0.08 -0.04 2.15 2.27 1ajbB1 GLN 13 HB3 -0.03 -0.10 -0.06 -0.04 2.02 1.79 1ajbB1 GLN 13 HG2 -0.03 -0.04 -0.14 -0.04 2.40 2.14 1ajbB1 GLN 13 HG3 -0.03 -0.09 -0.02 -0.04 2.39 2.21 1ajbB1 GLN 13 HE21 -0.09 0.18 -0.26 -0.04 6.97 6.75 1ajbB1 GLN 13 HE22 -0.05 -0.10 -0.57 -0.04 7.69 6.92 1ajbB1 GLY 14 H -0.02 0.62 -0.17 -0.55 8.43 8.32 1ajbB1 GLY 14 HA2 -0.02 0.16 0.76 -0.51 4.01 4.40 1ajbB1 GLY 14 HA3 -0.01 -0.11 0.20 -0.51 4.01 3.57 1ajbB1 ASP 15 H -0.01 0.17 0.09 -0.55 8.40 8.10 1ajbB1 ASP 15 HA -0.01 0.13 0.58 -0.75 4.63 4.57 1ajbB1 ASP 15 HB2 -0.01 0.08 0.09 -0.04 2.71 2.83 1ajbB1 ASP 15 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 1ajbB1 ILE 16 H -0.01 0.27 0.12 -0.55 8.25 8.08 1ajbB1 ILE 16 HA -0.01 -0.00 -0.07 -0.75 4.18 3.34 1ajbB1 ILE 16 HB -0.01 -0.00 0.04 -0.04 1.89 1.88 1ajbB1 ILE 16 HG12 -0.01 -0.00 0.05 -0.04 1.49 1.49 1ajbB1 ILE 16 HG13 -0.01 0.02 -0.24 -0.04 1.21 0.94 1ajbB1 ILE 16 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 1ajbB1 ILE 16 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.80 1ajbB1 THR 17 H -0.01 0.03 -0.49 -0.55 8.28 7.25 1ajbB1 THR 17 HA -0.01 0.15 0.69 -0.75 4.39 4.46 1ajbB1 THR 17 HB -0.01 0.01 0.09 -0.04 4.32 4.38 1ajbB1 THR 17 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1ajbB1 ALA 18 H -0.01 0.54 -0.13 -0.55 8.40 8.25 1ajbB1 ALA 18 HA -0.01 0.19 0.76 -0.75 4.34 4.53 1ajbB1 ALA 18 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1ajbB1 PRO 19 HA -0.01 -0.00 0.45 -0.51 4.44 4.38 1ajbB1 PRO 19 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 1ajbB1 PRO 19 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1ajbB1 PRO 19 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1ajbB1 PRO 19 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1ajbB1 PRO 19 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 1ajbB1 PRO 19 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 1ajbB1 GLY 20 H -0.01 0.11 0.15 -0.55 8.43 8.14 1ajbB1 GLY 20 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.83 1ajbB1 GLY 20 HA3 -0.01 0.13 0.36 -0.51 4.01 3.99 1ajbB1 GLY 21 H -0.01 0.68 -0.59 -0.55 8.43 7.96 1ajbB1 GLY 21 HA2 -0.01 0.00 0.04 -0.51 4.01 3.53 1ajbB1 GLY 21 HA3 -0.01 0.32 -0.03 -0.51 4.01 3.78 1ajbB1 ALA 22 H -0.01 0.09 -0.36 -0.55 8.40 7.58 1ajbB1 ALA 22 HA -0.02 0.15 0.60 -0.75 4.34 4.32 1ajbB1 ALA 22 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 1ajbB1 ARG 23 H -0.02 0.34 -0.37 -0.55 8.46 7.86 1ajbB1 ARG 23 HA -0.02 -0.03 0.37 -0.75 4.34 3.91 1ajbB1 ARG 23 HB2 -0.02 0.14 0.10 -0.04 1.90 2.08 1ajbB1 ARG 23 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 1ajbB1 ARG 23 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1ajbB1 ARG 23 HG3 -0.01 -0.17 0.03 -0.04 1.67 1.48 1ajbB1 ARG 23 HD2 -0.01 -0.15 0.09 -0.04 3.22 3.11 1ajbB1 ARG 23 HD3 -0.02 0.19 0.13 -0.04 3.22 3.48 1ajbB1 ARG 24 H -0.03 0.04 0.16 -0.55 8.46 8.08 1ajbB1 ARG 24 HA -0.07 0.48 0.59 -0.75 4.34 4.59 1ajbB1 ARG 24 HB2 -0.04 -0.11 0.02 -0.04 1.90 1.73 1ajbB1 ARG 24 HB3 -0.09 0.03 0.01 -0.04 1.80 1.72 1ajbB1 ARG 24 HG2 -0.03 0.09 -0.34 -0.04 1.67 1.34 1ajbB1 ARG 24 HG3 -0.02 -0.09 -0.04 -0.04 1.67 1.48 1ajbB1 ARG 24 HD2 0.00 -0.12 -0.00 -0.04 3.22 3.06 1ajbB1 ARG 24 HD3 -0.00 0.24 0.04 -0.04 3.22 3.46 1ajbB1 LEU 25 H -0.03 -0.00 -0.02 -0.55 8.37 7.77 1ajbB1 LEU 25 HA -0.05 0.22 0.84 -0.75 4.35 4.61 1ajbB1 LEU 25 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.56 1ajbB1 LEU 25 HB3 -0.02 0.10 -0.01 -0.04 1.64 1.66 1ajbB1 LEU 25 HG -0.02 -0.08 -0.06 -0.04 1.64 1.44 1ajbB1 LEU 25 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1ajbB1 LEU 25 HD23 -0.03 0.05 -0.06 -0.04 0.89 0.81 1ajbB1 THR 26 H -0.04 0.13 0.17 -0.55 8.28 8.00 1ajbB1 THR 26 HA -0.03 0.20 0.74 -0.75 4.39 4.54 1ajbB1 THR 26 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 1ajbB1 THR 26 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 1ajbB1 GLY 27 H -0.02 0.13 0.09 -0.55 8.43 8.07 1ajbB1 GLY 27 HA2 -0.01 0.16 0.55 -0.51 4.01 4.20 1ajbB1 GLY 27 HA3 -0.01 0.04 0.34 -0.51 4.01 3.86 1ajbB1 ASP 28 H -0.01 0.14 0.14 -0.55 8.40 8.12 1ajbB1 ASP 28 HA -0.01 0.08 0.53 -0.75 4.63 4.49 1ajbB1 ASP 28 HB2 -0.01 0.07 0.14 -0.04 2.71 2.88 1ajbB1 ASP 28 HB3 -0.01 0.03 0.13 -0.04 2.70 2.82 1ajbB1 GLN 29 H -0.00 0.12 0.23 -0.55 8.47 8.27 1ajbB1 GLN 29 HA -0.00 0.22 0.66 -0.75 4.36 4.48 1ajbB1 GLN 29 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 1ajbB1 GLN 29 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1ajbB1 GLN 29 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 1ajbB1 GLN 29 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 1ajbB1 GLN 29 HE21 -0.02 -0.08 -0.11 -0.04 6.97 6.71 1ajbB1 GLN 29 HE22 -0.01 0.05 -0.34 -0.04 7.69 7.35 1ajbB1 THR 30 H -0.00 0.04 0.01 -0.55 8.28 7.77 1ajbB1 THR 30 HA 0.00 0.11 0.27 -0.75 4.39 4.01 1ajbB1 THR 30 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1ajbB1 THR 30 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 1ajbB1 ALA 31 H -0.00 0.11 -0.17 -0.55 8.40 7.79 1ajbB1 ALA 31 HA -0.00 0.10 0.28 -0.75 4.34 3.96 1ajbB1 ALA 31 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1ajbB1 ALA 32 H 0.00 0.10 -0.21 -0.55 8.40 7.74 1ajbB1 ALA 32 HA 0.01 0.09 0.32 -0.75 4.34 4.01 1ajbB1 ALA 32 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1ajbB1 LEU 33 H 0.00 0.40 -0.21 -0.55 8.37 8.02 1ajbB1 LEU 33 HA 0.01 0.10 0.41 -0.75 4.35 4.11 1ajbB1 LEU 33 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 1ajbB1 LEU 33 HB3 0.00 -0.00 0.01 -0.04 1.64 1.61 1ajbB1 LEU 33 HG 0.01 0.00 0.02 -0.04 1.64 1.63 1ajbB1 LEU 33 HD13 0.02 0.03 -0.04 -0.04 0.93 0.90 1ajbB1 LEU 33 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1ajbB1 ARG 34 H -0.00 0.47 -0.02 -0.55 8.46 8.35 1ajbB1 ARG 34 HA -0.01 -0.02 0.38 -0.75 4.34 3.93 1ajbB1 ARG 34 HB2 -0.01 0.09 0.22 -0.04 1.90 2.16 1ajbB1 ARG 34 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.77 1ajbB1 ARG 34 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.66 1ajbB1 ARG 34 HG3 -0.00 0.08 0.03 -0.04 1.67 1.73 1ajbB1 ARG 34 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1ajbB1 ARG 34 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 1ajbB1 ASP 35 H -0.00 0.51 -0.17 -0.55 8.40 8.19 1ajbB1 ASP 35 HA -0.02 0.11 0.62 -0.75 4.63 4.60 1ajbB1 ASP 35 HB2 0.00 0.07 0.08 -0.04 2.71 2.83 1ajbB1 ASP 35 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1ajbB1 SER 36 H -0.01 0.42 -0.50 -0.55 8.46 7.82 1ajbB1 SER 36 HA -0.03 0.09 0.82 -0.75 4.49 4.61 1ajbB1 SER 36 HB2 -0.00 0.11 0.14 -0.04 3.95 4.16 1ajbB1 SER 36 HB3 -0.01 -0.13 0.10 -0.04 3.93 3.86 1ajbB1 LEU 37 H -0.04 0.33 -0.13 -0.55 8.37 7.99 1ajbB1 LEU 37 HA -0.07 -0.01 0.71 -0.75 4.35 4.23 1ajbB1 LEU 37 HB2 -0.03 0.20 0.23 -0.04 1.64 1.99 1ajbB1 LEU 37 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.48 1ajbB1 LEU 37 HG -0.03 -0.08 -0.01 -0.04 1.64 1.49 1ajbB1 LEU 37 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 1ajbB1 LEU 37 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 1ajbB1 SER 38 H -0.12 0.17 0.20 -0.55 8.46 8.17 1ajbB1 SER 38 HA -0.10 0.07 0.69 -0.75 4.49 4.40 1ajbB1 SER 38 HB2 -0.09 0.18 -0.10 -0.04 3.95 3.90 1ajbB1 SER 38 HB3 -0.13 0.04 -0.04 -0.04 3.93 3.76 1ajbB1 ASP 39 H -0.13 0.18 0.13 -0.55 8.40 8.03 1ajbB1 ASP 39 HA -0.60 0.15 0.93 -0.75 4.63 4.35 1ajbB1 ASP 39 HB2 -0.09 0.06 0.17 -0.04 2.71 2.82 1ajbB1 ASP 39 HB3 -0.13 -0.05 0.06 -0.04 2.70 2.54 1ajbB1 LYS 40 H -0.14 -0.07 -0.17 -0.55 8.42 7.49 1ajbB1 LYS 40 HA -0.02 0.07 0.54 -0.75 4.32 4.15 1ajbB1 LYS 40 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 1ajbB1 LYS 40 HB3 -0.02 0.14 0.14 -0.04 1.79 2.00 1ajbB1 LYS 40 HG2 -0.06 -0.12 0.08 -0.04 1.46 1.32 1ajbB1 LYS 40 HG3 -0.03 0.05 0.06 -0.04 1.46 1.50 1ajbB1 LYS 40 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 1ajbB1 LYS 40 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1ajbB1 LYS 40 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1ajbB1 LYS 40 HE3 -0.01 0.12 0.09 -0.04 2.99 3.15 1ajbB1 PRO 41 HA 0.15 0.18 0.61 -0.51 4.44 4.87 1ajbB1 PRO 41 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.17 1ajbB1 PRO 41 HB3 0.02 0.17 0.07 -0.04 2.02 2.24 1ajbB1 PRO 41 HG2 0.02 -0.03 0.08 -0.04 2.03 2.07 1ajbB1 PRO 41 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1ajbB1 PRO 41 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1ajbB1 PRO 41 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 1ajbB1 ALA 42 H 0.04 0.65 0.21 -0.55 8.40 8.75 1ajbB1 ALA 42 HA 0.01 0.10 0.78 -0.75 4.34 4.48 1ajbB1 ALA 42 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1ajbB1 LYS 43 H -0.03 0.49 0.31 -0.55 8.42 8.64 1ajbB1 LYS 43 HA -0.02 0.18 0.83 -0.75 4.32 4.55 1ajbB1 LYS 43 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1ajbB1 LYS 43 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 1ajbB1 LYS 43 HG2 0.00 -0.13 -0.17 -0.04 1.46 1.12 1ajbB1 LYS 43 HG3 0.02 0.16 0.05 -0.04 1.46 1.64 1ajbB1 LYS 43 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 1ajbB1 LYS 43 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.55 1ajbB1 LYS 43 HE2 0.11 -0.05 -0.10 -0.04 2.99 2.91 1ajbB1 LYS 43 HE3 0.06 0.20 -0.10 -0.04 2.99 3.10 1ajbB1 ASN 44 H -0.10 0.36 0.28 -0.55 8.53 8.53 1ajbB1 ASN 44 HA -0.30 0.26 1.08 -0.75 4.76 5.05 1ajbB1 ASN 44 HB2 -0.34 -0.12 -0.07 -0.04 2.88 2.31 1ajbB1 ASN 44 HB3 -1.57 0.02 0.03 -0.04 2.79 1.24 1ajbB1 ASN 44 HD21 0.19 0.08 -0.14 -0.04 7.03 7.13 1ajbB1 ASN 44 HD22 0.15 -0.09 -0.16 -0.04 7.74 7.60 1ajbB1 ILE 45 H -0.22 0.66 0.45 -0.55 8.25 8.59 1ajbB1 ILE 45 HA -0.06 0.32 0.96 -0.75 4.18 4.65 1ajbB1 ILE 45 HB 0.19 -0.05 0.14 -0.04 1.89 2.13 1ajbB1 ILE 45 HG12 0.01 0.01 0.07 -0.04 1.49 1.54 1ajbB1 ILE 45 HG13 -0.01 0.06 -0.39 -0.04 1.21 0.84 1ajbB1 ILE 45 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.74 1ajbB1 ILE 45 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.84 1ajbB1 ILE 46 H -0.04 0.78 0.34 -0.55 8.25 8.78 1ajbB1 ILE 46 HA -0.12 0.18 0.82 -0.75 4.18 4.30 1ajbB1 ILE 46 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1ajbB1 ILE 46 HG12 0.18 0.00 -0.07 -0.04 1.49 1.55 1ajbB1 ILE 46 HG13 0.02 0.03 -0.41 -0.04 1.21 0.81 1ajbB1 ILE 46 HG23 -0.03 -0.04 -0.17 -0.04 0.93 0.65 1ajbB1 ILE 46 HD13 0.17 -0.00 -0.10 -0.04 0.88 0.91 1ajbB1 LEU 47 H -0.21 0.62 0.28 -0.55 8.37 8.51 1ajbB1 LEU 47 HA -0.12 0.19 0.95 -0.75 4.35 4.61 1ajbB1 LEU 47 HB2 -0.09 0.06 -0.06 -0.04 1.64 1.51 1ajbB1 LEU 47 HB3 -0.16 -0.08 0.24 -0.04 1.64 1.60 1ajbB1 LEU 47 HG -0.10 0.06 -0.08 -0.04 1.64 1.48 1ajbB1 LEU 47 HD13 -0.40 -0.03 -0.13 -0.04 0.93 0.33 1ajbB1 LEU 47 HD23 -0.30 -0.01 -0.21 -0.04 0.89 0.33 1ajbB1 LEU 48 H -0.13 0.88 0.37 -0.55 8.37 8.94 1ajbB1 LEU 48 HA -0.11 0.17 1.00 -0.75 4.35 4.65 1ajbB1 LEU 48 HB2 -0.12 0.03 0.23 -0.04 1.64 1.74 1ajbB1 LEU 48 HB3 -0.11 -0.12 -0.05 -0.04 1.64 1.32 1ajbB1 LEU 48 HG -0.09 -0.07 -0.12 -0.04 1.64 1.32 1ajbB1 LEU 48 HD13 -0.08 -0.01 -0.18 -0.04 0.93 0.62 1ajbB1 LEU 48 HD23 -0.07 0.01 -0.24 -0.04 0.89 0.55 1ajbB1 ILE 49 H -0.11 0.67 0.38 -0.55 8.25 8.64 1ajbB1 ILE 49 HA -0.21 0.37 0.91 -0.75 4.18 4.49 1ajbB1 ILE 49 HB -0.06 -0.06 0.16 -0.04 1.89 1.89 1ajbB1 ILE 49 HG12 -0.30 0.09 -0.31 -0.04 1.49 0.93 1ajbB1 ILE 49 HG13 -0.36 -0.01 -0.15 -0.04 1.21 0.64 1ajbB1 ILE 49 HG23 -0.04 -0.05 -0.26 -0.04 0.93 0.54 1ajbB1 ILE 49 HD13 -0.82 0.04 -0.29 -0.04 0.88 -0.23 1ajbB1 GLY 50 H -0.13 0.84 0.38 -0.55 8.43 8.97 1ajbB1 GLY 50 HA2 -0.09 0.09 0.99 -0.51 4.01 4.49 1ajbB1 GLY 50 HA3 -0.10 0.05 0.40 -0.51 4.01 3.85 1ajbB1 ASP 51 H -0.04 0.63 0.19 -0.55 8.40 8.63 1ajbB1 ASP 51 HA -0.09 -0.03 0.52 -0.75 4.63 4.27 1ajbB1 ASP 51 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 1ajbB1 ASP 51 HB3 0.02 -0.05 0.27 -0.04 2.70 2.90 1ajbB1 GLY 52 H -0.32 0.10 0.32 -0.55 8.43 7.97 1ajbB1 GLY 52 HA2 -0.18 0.29 0.27 -0.51 4.01 3.89 1ajbB1 GLY 52 HA3 0.10 0.03 0.44 -0.51 4.01 4.07 1ajbB1 MET 53 H -0.10 0.40 -0.26 -0.55 8.47 7.96 1ajbB1 MET 53 HA -0.02 0.04 0.39 -0.75 4.52 4.17 1ajbB1 MET 53 HB2 -0.07 -0.11 -0.14 -0.04 2.15 1.79 1ajbB1 MET 53 HB3 -0.08 0.09 0.14 -0.04 2.03 2.15 1ajbB1 MET 53 HG2 -0.04 0.05 -0.11 -0.04 2.63 2.49 1ajbB1 MET 53 HG3 -0.05 -0.04 -0.12 -0.04 2.56 2.31 1ajbB1 MET 53 HE3 -0.10 0.03 -0.09 -0.04 2.10 1.90 1ajbB1 GLY 54 H 0.03 0.30 0.13 -0.55 8.43 8.35 1ajbB1 GLY 54 HA2 0.04 0.24 0.67 -0.51 4.01 4.45 1ajbB1 GLY 54 HA3 0.06 -0.01 0.32 -0.51 4.01 3.87 1ajbB1 ASP 55 H 0.06 0.23 0.17 -0.55 8.40 8.30 1ajbB1 ASP 55 HA 0.04 0.11 0.22 -0.75 4.63 4.25 1ajbB1 ASP 55 HB2 0.05 0.02 0.13 -0.04 2.71 2.86 1ajbB1 ASP 55 HB3 0.04 0.08 0.05 -0.04 2.70 2.83 1ajbB1 SER 56 H 0.04 0.07 -0.23 -0.55 8.46 7.80 1ajbB1 SER 56 HA 0.03 0.09 0.44 -0.75 4.49 4.30 1ajbB1 SER 56 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 1ajbB1 SER 56 HB3 0.02 -0.05 0.04 -0.04 3.93 3.91 1ajbB1 GLU 57 H 0.03 0.20 -0.23 -0.55 8.60 8.05 1ajbB1 GLU 57 HA 0.02 0.02 0.15 -0.75 4.29 3.72 1ajbB1 GLU 57 HB2 0.01 0.09 0.12 -0.04 2.09 2.26 1ajbB1 GLU 57 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.88 1ajbB1 GLU 57 HG2 -0.01 0.13 -0.03 -0.04 2.34 2.39 1ajbB1 GLU 57 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1ajbB1 ILE 58 H 0.04 0.43 -0.22 -0.55 8.25 7.95 1ajbB1 ILE 58 HA 0.14 -0.02 0.33 -0.75 4.18 3.87 1ajbB1 ILE 58 HB 0.06 0.09 0.04 -0.04 1.89 2.05 1ajbB1 ILE 58 HG12 0.00 -0.06 -0.09 -0.04 1.49 1.30 1ajbB1 ILE 58 HG13 0.01 0.05 -0.18 -0.04 1.21 1.05 1ajbB1 ILE 58 HG23 0.15 0.01 -0.17 -0.04 0.93 0.88 1ajbB1 ILE 58 HD13 0.01 0.02 -0.14 -0.04 0.88 0.72 1ajbB1 THR 59 H 0.06 0.62 -0.13 -0.55 8.28 8.29 1ajbB1 THR 59 HA 0.04 0.07 0.39 -0.75 4.39 4.14 1ajbB1 THR 59 HB 0.03 0.02 0.11 -0.04 4.32 4.44 1ajbB1 THR 59 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1ajbB1 ALA 60 H 0.05 0.55 -0.17 -0.55 8.40 8.29 1ajbB1 ALA 60 HA 0.06 0.02 0.22 -0.75 4.34 3.88 1ajbB1 ALA 60 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1ajbB1 ALA 61 H 0.12 0.60 -0.14 -0.55 8.40 8.44 1ajbB1 ALA 61 HA 0.21 -0.03 0.35 -0.75 4.34 4.11 1ajbB1 ALA 61 HB3 0.27 0.02 0.06 -0.04 1.41 1.71 1ajbB1 ARG 62 H 0.09 0.53 -0.32 -0.55 8.46 8.22 1ajbB1 ARG 62 HA -0.69 -0.04 0.19 -0.75 4.34 3.04 1ajbB1 ARG 62 HB2 -0.20 0.07 0.04 -0.04 1.90 1.78 1ajbB1 ARG 62 HB3 -0.09 0.09 0.08 -0.04 1.80 1.83 1ajbB1 ARG 62 HG2 -0.23 0.11 -0.36 -0.04 1.67 1.14 1ajbB1 ARG 62 HG3 -0.60 -0.17 -0.24 -0.04 1.67 0.62 1ajbB1 ARG 62 HD2 -0.06 0.03 -0.10 -0.04 3.22 3.05 1ajbB1 ARG 62 HD3 -0.06 0.35 -0.29 -0.04 3.22 3.17 1ajbB1 ASN 63 H 0.01 0.76 -0.08 -0.55 8.53 8.67 1ajbB1 ASN 63 HA -0.02 -0.08 -0.08 -0.75 4.76 3.82 1ajbB1 ASN 63 HB2 0.07 0.11 0.11 -0.04 2.88 3.12 1ajbB1 ASN 63 HB3 0.03 -0.09 -0.01 -0.04 2.79 2.68 1ajbB1 ASN 63 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.93 1ajbB1 ASN 63 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.61 1ajbB1 TYR 64 H 0.19 0.50 -0.38 -0.55 8.29 8.05 1ajbB1 TYR 64 HA 0.04 -0.07 0.33 -0.75 4.56 4.11 1ajbB1 TYR 64 HB2 0.10 0.01 0.02 -0.04 3.06 3.15 1ajbB1 TYR 64 HB3 0.16 0.05 0.12 -0.04 2.98 3.26 1ajbB1 TYR 64 HD2 0.22 -0.02 -0.20 -0.04 7.15 7.11 1ajbB1 TYR 64 HE2 -0.16 0.04 -0.04 -0.04 6.85 6.64 1ajbB1 ALA 65 H 0.22 0.73 0.08 -0.55 8.40 8.90 1ajbB1 ALA 65 HA 0.15 0.11 0.51 -0.75 4.34 4.36 1ajbB1 ALA 65 HB3 0.38 -0.02 0.04 -0.04 1.41 1.76 1ajbB1 GLU 66 H -0.07 0.62 0.01 -0.55 8.60 8.62 1ajbB1 GLU 66 HA -0.04 0.22 1.01 -0.75 4.29 4.73 1ajbB1 GLU 66 HB2 -0.28 0.11 -0.09 -0.04 2.09 1.79 1ajbB1 GLU 66 HB3 -0.11 -0.14 0.07 -0.04 1.99 1.77 1ajbB1 GLU 66 HG2 -0.29 -0.09 -0.27 -0.04 2.34 1.65 1ajbB1 GLU 66 HG3 -0.44 -0.09 -0.35 -0.04 2.34 1.43 1ajbB1 GLY 67 H -0.07 0.22 -0.15 -0.55 8.43 7.88 1ajbB1 GLY 67 HA2 -0.05 0.01 0.41 -0.51 4.01 3.86 1ajbB1 GLY 67 HA3 -0.05 0.18 0.67 -0.51 4.01 4.30 1ajbB1 ALA 68 H -0.03 0.13 0.13 -0.55 8.40 8.08 1ajbB1 ALA 68 HA -0.02 0.05 0.30 -0.75 4.34 3.91 1ajbB1 ALA 68 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1ajbB1 GLY 69 H -0.02 0.04 -0.28 -0.55 8.43 7.62 1ajbB1 GLY 69 HA2 -0.01 0.21 0.67 -0.51 4.01 4.36 1ajbB1 GLY 69 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.76 1ajbB1 GLY 70 H -0.04 0.47 -0.77 -0.55 8.43 7.55 1ajbB1 GLY 70 HA2 0.02 0.08 0.51 -0.51 4.01 4.11 1ajbB1 GLY 70 HA3 -0.05 0.10 0.11 -0.51 4.01 3.66 1ajbB1 PHE 71 H 0.02 0.23 0.05 -0.55 8.34 8.09 1ajbB1 PHE 71 HA -0.07 0.09 0.59 -0.75 4.62 4.48 1ajbB1 PHE 71 HB2 -0.03 0.27 -0.70 -0.04 3.15 2.66 1ajbB1 PHE 71 HB3 -0.02 -0.03 -0.17 -0.04 3.06 2.80 1ajbB1 PHE 71 HD2 0.01 0.03 -0.17 -0.04 7.28 7.10 1ajbB1 PHE 71 HE2 0.01 0.24 -0.28 -0.04 7.38 7.31 1ajbB1 PHE 71 HZ 0.00 0.38 -0.31 -0.04 7.32 7.35 1ajbB1 PHE 72 H -0.18 0.20 0.02 -0.55 8.34 7.83 1ajbB1 PHE 72 HA -0.22 0.14 0.68 -0.75 4.62 4.48 1ajbB1 PHE 72 HB2 -0.21 0.01 0.13 -0.04 3.15 3.05 1ajbB1 PHE 72 HB3 -0.21 -0.21 0.00 -0.04 3.06 2.61 1ajbB1 PHE 72 HD2 -0.07 0.04 -0.03 -0.04 7.28 7.17 1ajbB1 PHE 72 HE2 -0.02 0.06 -0.09 -0.04 7.38 7.30 1ajbB1 PHE 72 HZ -0.00 -0.08 -0.35 -0.04 7.32 6.85 1ajbB1 LYS 73 H -0.13 0.21 0.10 -0.55 8.42 8.04 1ajbB1 LYS 73 HA -0.48 0.20 0.24 -0.75 4.32 3.53 1ajbB1 LYS 73 HB2 -0.05 -0.11 0.05 -0.04 1.87 1.72 1ajbB1 LYS 73 HB3 -0.05 0.08 -0.04 -0.04 1.79 1.74 1ajbB1 LYS 73 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1ajbB1 LYS 73 HG3 0.09 0.11 0.01 -0.04 1.46 1.63 1ajbB1 LYS 73 HD2 0.00 -0.13 0.10 -0.04 1.69 1.62 1ajbB1 LYS 73 HD3 0.04 0.00 0.03 -0.04 1.68 1.71 1ajbB1 LYS 73 HE2 0.17 0.01 0.00 -0.04 2.99 3.13 1ajbB1 LYS 73 HE3 0.12 -0.01 -0.09 -0.04 2.99 2.96 1ajbB1 GLY 74 H -0.14 -0.09 -0.30 -0.55 8.43 7.35 1ajbB1 GLY 74 HA2 -0.11 0.29 0.63 -0.51 4.01 4.31 1ajbB1 GLY 74 HA3 -0.13 0.03 0.27 -0.51 4.01 3.66 1ajbB1 ILE 75 H -0.21 -0.02 0.01 -0.55 8.25 7.48 1ajbB1 ILE 75 HA -0.11 0.09 0.19 -0.75 4.18 3.59 1ajbB1 ILE 75 HB -0.19 -0.08 0.08 -0.04 1.89 1.65 1ajbB1 ILE 75 HG12 -0.20 0.06 -0.04 -0.04 1.49 1.26 1ajbB1 ILE 75 HG13 -0.33 -0.10 0.04 -0.04 1.21 0.78 1ajbB1 ILE 75 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.70 1ajbB1 ILE 75 HD13 -0.53 -0.01 -0.03 -0.04 0.88 0.27 1ajbB1 ASP 76 H -0.11 0.25 -0.22 -0.55 8.40 7.77 1ajbB1 ASP 76 HA 0.06 0.11 0.44 -0.75 4.63 4.49 1ajbB1 ASP 76 HB2 -0.32 0.20 0.04 -0.04 2.71 2.59 1ajbB1 ASP 76 HB3 0.27 0.07 0.05 -0.04 2.70 3.05 1ajbB1 ALA 77 H -0.08 0.35 -0.57 -0.55 8.40 7.55 1ajbB1 ALA 77 HA 0.27 0.10 0.36 -0.75 4.34 4.32 1ajbB1 ALA 77 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1ajbB1 LEU 78 H 0.02 0.13 -0.41 -0.55 8.37 7.57 1ajbB1 LEU 78 HA 0.05 0.12 0.56 -0.75 4.35 4.33 1ajbB1 LEU 78 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.59 1ajbB1 LEU 78 HB3 0.05 0.08 -0.18 -0.04 1.64 1.55 1ajbB1 LEU 78 HG -0.01 0.02 -0.19 -0.04 1.64 1.41 1ajbB1 LEU 78 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 1ajbB1 LEU 78 HD23 0.04 -0.00 -0.36 -0.04 0.89 0.53 1ajbB1 PRO 79 HA 0.06 0.06 0.36 -0.51 4.44 4.41 1ajbB1 PRO 79 HB2 0.06 -0.04 -0.04 -0.04 2.28 2.22 1ajbB1 PRO 79 HB3 0.08 -0.01 0.01 -0.04 2.02 2.06 1ajbB1 PRO 79 HG2 0.13 -0.00 0.19 -0.04 2.03 2.31 1ajbB1 PRO 79 HG3 0.23 0.27 0.17 -0.04 2.03 2.66 1ajbB1 PRO 79 HD2 0.24 0.07 0.31 -0.04 3.68 4.26 1ajbB1 PRO 79 HD3 0.12 0.18 0.37 -0.04 3.65 4.27 1ajbB1 LEU 80 H 0.06 0.47 0.04 -0.55 8.37 8.39 1ajbB1 LEU 80 HA 0.02 0.08 0.92 -0.75 4.35 4.62 1ajbB1 LEU 80 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 1ajbB1 LEU 80 HB3 0.01 -0.00 -0.11 -0.04 1.64 1.49 1ajbB1 LEU 80 HG 0.02 -0.01 -0.22 -0.04 1.64 1.39 1ajbB1 LEU 80 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 1ajbB1 LEU 80 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 1ajbB1 THR 81 H 0.02 0.18 0.17 -0.55 8.28 8.10 1ajbB1 THR 81 HA -0.00 0.28 1.09 -0.75 4.39 5.00 1ajbB1 THR 81 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1ajbB1 THR 81 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 1ajbB1 GLY 82 H -0.02 0.63 0.38 -0.55 8.43 8.88 1ajbB1 GLY 82 HA2 0.02 -0.07 0.73 -0.51 4.01 4.18 1ajbB1 GLY 82 HA3 0.02 0.47 0.54 -0.51 4.01 4.54 1ajbB1 GLN 83 H 0.06 0.69 0.30 -0.55 8.47 8.97 1ajbB1 GLN 83 HA 0.08 0.21 0.68 -0.75 4.36 4.57 1ajbB1 GLN 83 HB2 0.08 -0.02 0.01 -0.04 2.15 2.19 1ajbB1 GLN 83 HB3 0.11 -0.09 -0.09 -0.04 2.02 1.91 1ajbB1 GLN 83 HG2 0.06 -0.06 -0.14 -0.04 2.40 2.23 1ajbB1 GLN 83 HG3 0.06 0.05 -0.19 -0.04 2.39 2.26 1ajbB1 GLN 83 HE21 0.03 0.02 -0.14 -0.04 6.97 6.84 1ajbB1 GLN 83 HE22 0.03 0.01 -0.18 -0.04 7.69 7.52 1ajbB1 TYR 84 H 0.37 0.48 0.28 -0.55 8.29 8.87 1ajbB1 TYR 84 HA 0.08 0.32 1.10 -0.75 4.56 5.30 1ajbB1 TYR 84 HB2 0.09 -0.03 -0.35 -0.04 3.06 2.73 1ajbB1 TYR 84 HB3 0.07 0.05 -0.32 -0.04 2.98 2.74 1ajbB1 TYR 84 HD2 0.12 -0.02 -0.14 -0.04 7.15 7.07 1ajbB1 TYR 84 HE2 0.09 0.02 -0.07 -0.04 6.85 6.84 1ajbB1 THR 85 H 0.05 0.49 0.44 -0.55 8.28 8.72 1ajbB1 THR 85 HA -0.11 0.12 0.90 -0.75 4.39 4.55 1ajbB1 THR 85 HB 0.16 -0.08 0.16 -0.04 4.32 4.52 1ajbB1 THR 85 HG23 0.07 0.02 0.01 -0.04 1.22 1.28 1ajbB1 HIS 86 H -0.56 0.18 0.18 -0.55 8.41 7.66 1ajbB1 HIS 86 HA -0.22 0.13 0.90 -0.75 4.63 4.69 1ajbB1 HIS 86 HB2 0.01 -0.04 0.27 -0.04 3.26 3.47 1ajbB1 HIS 86 HB3 -0.17 0.08 -0.01 -0.04 3.20 3.07 1ajbB1 HIS 86 HD2 0.06 0.09 -0.10 -0.04 6.97 6.99 1ajbB1 HIS 86 HE1 0.15 -0.01 0.11 -0.04 7.75 7.96 1ajbB1 TYR 87 H 0.06 0.01 0.08 -0.55 8.29 7.89 1ajbB1 TYR 87 HA 0.03 0.09 0.46 -0.75 4.56 4.38 1ajbB1 TYR 87 HB2 -0.07 0.03 -0.06 -0.04 3.06 2.93 1ajbB1 TYR 87 HB3 0.01 -0.01 0.14 -0.04 2.98 3.07 1ajbB1 TYR 87 HD2 -0.07 0.07 -0.06 -0.04 7.15 7.05 1ajbB1 TYR 87 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.76 1ajbB1 ALA 88 H 0.09 0.48 0.16 -0.55 8.40 8.58 1ajbB1 ALA 88 HA -0.07 0.15 0.67 -0.75 4.34 4.34 1ajbB1 ALA 88 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1ajbB1 LEU 89 H 0.01 0.53 0.30 -0.55 8.37 8.66 1ajbB1 LEU 89 HA 0.01 0.20 0.83 -0.75 4.35 4.64 1ajbB1 LEU 89 HB2 0.02 -0.10 -0.41 -0.04 1.64 1.11 1ajbB1 LEU 89 HB3 0.01 0.07 -0.33 -0.04 1.64 1.34 1ajbB1 LEU 89 HG -0.01 -0.08 -0.36 -0.04 1.64 1.14 1ajbB1 LEU 89 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.63 1ajbB1 LEU 89 HD23 0.06 0.08 -0.27 -0.04 0.89 0.73 1ajbB1 ASN 90 H -0.02 0.82 0.03 -0.55 8.53 8.81 1ajbB1 ASN 90 HA -0.00 0.04 0.68 -0.75 4.76 4.73 1ajbB1 ASN 90 HB2 -0.04 0.10 -0.01 -0.04 2.88 2.89 1ajbB1 ASN 90 HB3 -0.03 -0.05 0.16 -0.04 2.79 2.83 1ajbB1 ASN 90 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1ajbB1 ASN 90 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 1ajbB1 LYS 91 H -0.03 0.16 0.18 -0.55 8.42 8.18 1ajbB1 LYS 91 HA -0.08 0.07 0.28 -0.75 4.32 3.83 1ajbB1 LYS 91 HB2 -0.40 -0.05 0.16 -0.04 1.87 1.55 1ajbB1 LYS 91 HB3 -0.26 -0.03 0.11 -0.04 1.79 1.57 1ajbB1 LYS 91 HG2 -0.30 0.10 -0.05 -0.04 1.46 1.18 1ajbB1 LYS 91 HG3 -0.69 -0.02 0.08 -0.04 1.46 0.79 1ajbB1 LYS 91 HD2 -1.26 -0.04 0.02 -0.04 1.69 0.36 1ajbB1 LYS 91 HD3 -0.40 -0.02 -0.02 -0.04 1.68 1.19 1ajbB1 LYS 91 HE2 -0.25 0.05 -0.01 -0.04 2.99 2.74 1ajbB1 LYS 91 HE3 -0.50 0.06 0.01 -0.04 2.99 2.52 1ajbB1 LYS 92 H -0.08 0.01 -0.09 -0.55 8.42 7.71 1ajbB1 LYS 92 HA -0.06 0.19 0.47 -0.75 4.32 4.17 1ajbB1 LYS 92 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.84 1ajbB1 LYS 92 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 1ajbB1 LYS 92 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.37 1ajbB1 LYS 92 HG3 -0.02 0.05 -0.08 -0.04 1.46 1.37 1ajbB1 LYS 92 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 1ajbB1 LYS 92 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 1ajbB1 LYS 92 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1ajbB1 LYS 92 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1ajbB1 THR 93 H -0.03 -0.05 -0.19 -0.55 8.28 7.47 1ajbB1 THR 93 HA -0.01 0.25 0.56 -0.75 4.39 4.43 1ajbB1 THR 93 HB -0.01 0.06 0.05 -0.04 4.32 4.38 1ajbB1 THR 93 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.13 1ajbB1 GLY 94 H -0.02 0.61 -0.06 -0.55 8.43 8.42 1ajbB1 GLY 94 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.69 1ajbB1 GLY 94 HA3 0.00 0.11 0.41 -0.51 4.01 4.02 1ajbB1 LYS 95 H -0.02 -0.07 -0.38 -0.55 8.42 7.39 1ajbB1 LYS 95 HA -0.03 0.22 0.65 -0.75 4.32 4.41 1ajbB1 LYS 95 HB2 -0.04 -0.14 0.03 -0.04 1.87 1.69 1ajbB1 LYS 95 HB3 -0.06 0.11 0.03 -0.04 1.79 1.83 1ajbB1 LYS 95 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1ajbB1 LYS 95 HG3 -0.01 0.09 -0.12 -0.04 1.46 1.38 1ajbB1 LYS 95 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.56 1ajbB1 LYS 95 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1ajbB1 LYS 95 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1ajbB1 LYS 95 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1ajbB1 PRO 96 HA -0.04 0.22 0.61 -0.51 4.44 4.72 1ajbB1 PRO 96 HB2 -0.74 -0.06 -0.07 -0.04 2.28 1.37 1ajbB1 PRO 96 HB3 -0.26 0.08 0.04 -0.04 2.02 1.84 1ajbB1 PRO 96 HG2 -0.19 0.01 0.07 -0.04 2.03 1.89 1ajbB1 PRO 96 HG3 -0.19 0.08 0.07 -0.04 2.03 1.94 1ajbB1 PRO 96 HD2 -0.09 0.07 0.21 -0.04 3.68 3.84 1ajbB1 PRO 96 HD3 -0.05 0.23 0.21 -0.04 3.65 4.00 1ajbB1 ASP 97 H -0.08 0.77 -0.02 -0.55 8.40 8.51 1ajbB1 ASP 97 HA -0.19 0.08 0.60 -0.75 4.63 4.37 1ajbB1 ASP 97 HB2 -0.04 0.02 -0.36 -0.04 2.71 2.28 1ajbB1 ASP 97 HB3 -0.01 -0.10 -0.19 -0.04 2.70 2.36 1ajbB1 TYR 98 H -0.17 0.22 0.01 -0.55 8.29 7.80 1ajbB1 TYR 98 HA 0.08 0.07 0.24 -0.75 4.56 4.20 1ajbB1 TYR 98 HB2 0.02 0.00 0.09 -0.04 3.06 3.13 1ajbB1 TYR 98 HB3 0.02 0.02 0.07 -0.04 2.98 3.05 1ajbB1 TYR 98 HD2 -0.03 -0.02 0.02 -0.04 7.15 7.08 1ajbB1 TYR 98 HE2 -0.09 0.02 -0.01 -0.04 6.85 6.74 1ajbB1 VAL 99 H 0.11 0.11 -0.26 -0.55 8.24 7.65 1ajbB1 VAL 99 HA 0.17 0.17 0.88 -0.75 4.13 4.60 1ajbB1 VAL 99 HB 0.06 -0.03 0.05 -0.04 2.12 2.16 1ajbB1 VAL 99 HG13 0.05 0.06 -0.35 -0.04 0.97 0.69 1ajbB1 VAL 99 HG23 0.12 -0.02 -0.16 -0.04 0.95 0.84 1ajbB1 THR 100 H 0.20 0.23 0.09 -0.55 8.28 8.26 1ajbB1 THR 100 HA 0.06 -0.01 0.62 -0.75 4.39 4.31 1ajbB1 THR 100 HB 0.14 0.21 0.11 -0.04 4.32 4.74 1ajbB1 THR 100 HG23 0.22 0.01 -0.02 -0.04 1.22 1.39 1ajbB1 ASP 101 H 0.04 -0.02 0.20 -0.55 8.40 8.07 1ajbB1 ASP 101 HA 0.25 0.24 0.74 -0.75 4.63 5.11 1ajbB1 ASP 101 HB2 0.05 0.09 0.18 -0.04 2.71 2.98 1ajbB1 ASP 101 HB3 0.01 0.11 0.13 -0.04 2.70 2.91 1ajbB1 SER 102 H 0.17 0.17 0.14 -0.55 8.46 8.40 1ajbB1 SER 102 HA 0.19 0.23 0.47 -0.75 4.49 4.63 1ajbB1 SER 102 HB2 0.12 -0.03 0.05 -0.04 3.95 4.05 1ajbB1 SER 102 HB3 0.13 0.02 0.08 -0.04 3.93 4.11 1ajbB1 ALA 103 H 0.01 -0.04 -0.17 -0.55 8.40 7.65 1ajbB1 ALA 103 HA -0.11 0.21 0.55 -0.75 4.34 4.23 1ajbB1 ALA 103 HB3 -0.08 0.03 0.00 -0.04 1.41 1.32 1ajbB1 ALA 104 H -0.07 -0.12 -0.06 -0.55 8.40 7.61 1ajbB1 ALA 104 HA -0.19 0.22 0.14 -0.75 4.34 3.76 1ajbB1 ALA 104 HB3 -0.08 0.02 -0.19 -0.04 1.41 1.12 1ajbB1 SER 105 H -0.05 0.10 -0.38 -0.55 8.46 7.58 1ajbB1 SER 105 HA -0.06 0.13 0.43 -0.75 4.49 4.24 1ajbB1 SER 105 HB2 0.17 0.11 0.04 -0.04 3.95 4.23 1ajbB1 SER 105 HB3 0.10 0.09 0.07 -0.04 3.93 4.15 1ajbB1 ALA 106 H -0.34 0.19 -0.31 -0.55 8.40 7.40 1ajbB1 ALA 106 HA -2.89 0.04 0.42 -0.75 4.34 1.16 1ajbB1 ALA 106 HB3 -0.50 0.02 0.10 -0.04 1.41 0.99 1ajbB1 THR 107 H -0.38 0.57 -0.15 -0.55 8.28 7.77 1ajbB1 THR 107 HA -0.34 0.08 0.37 -0.75 4.39 3.75 1ajbB1 THR 107 HB -0.24 0.07 0.06 -0.04 4.32 4.16 1ajbB1 THR 107 HG23 -0.19 0.05 -0.16 -0.04 1.22 0.88 1ajbB1 ALA 108 H -0.27 0.29 -0.38 -0.55 8.40 7.48 1ajbB1 ALA 108 HA -0.17 0.18 0.29 -0.75 4.34 3.88 1ajbB1 ALA 108 HB3 -0.08 0.00 -0.02 -0.04 1.41 1.27 1ajbB1 TRP 109 H -0.14 0.37 -0.07 -0.55 7.97 7.57 1ajbB1 TRP 109 HA 0.12 0.10 0.84 -0.75 4.62 4.93 1ajbB1 TRP 109 HB2 0.15 -0.03 0.04 -0.04 3.23 3.35 1ajbB1 TRP 109 HB3 0.12 -0.02 0.07 -0.04 3.23 3.36 1ajbB1 TRP 109 HD1 0.14 0.02 -0.46 -0.04 7.22 6.87 1ajbB1 TRP 109 HE1 0.12 -0.01 -0.11 -0.04 10.20 10.16 1ajbB1 TRP 109 HE3 0.08 0.06 -0.08 -0.04 7.59 7.61 1ajbB1 TRP 109 HZ2 0.04 -0.00 -0.08 -0.04 7.44 7.35 1ajbB1 TRP 109 HZ3 0.02 -0.12 -0.18 -0.04 7.13 6.82 1ajbB1 TRP 109 HH2 0.00 -0.17 -0.09 -0.04 7.19 6.89 1ajbB1 SER 110 H -0.48 0.51 -0.13 -0.55 8.46 7.81 1ajbB1 SER 110 HA 0.24 0.12 0.83 -0.75 4.49 4.93 1ajbB1 SER 110 HB2 -0.06 -0.10 0.09 -0.04 3.95 3.84 1ajbB1 SER 110 HB3 -0.12 -0.08 -0.01 -0.04 3.93 3.68 1ajbB1 THR 111 H -0.31 0.52 0.05 -0.55 8.28 7.99 1ajbB1 THR 111 HA -0.76 0.32 0.94 -0.75 4.39 4.14 1ajbB1 THR 111 HB -0.24 0.03 -0.04 -0.04 4.32 4.03 1ajbB1 THR 111 HG23 -0.11 -0.00 -0.24 -0.04 1.22 0.83 1ajbB1 GLY 112 H -0.38 0.31 -0.03 -0.55 8.43 7.79 1ajbB1 GLY 112 HA2 0.00 0.05 0.43 -0.51 4.01 3.99 1ajbB1 GLY 112 HA3 -0.42 0.08 0.51 -0.51 4.01 3.67 1ajbB1 VAL 113 H -0.28 0.20 -0.24 -0.55 8.24 7.38 1ajbB1 VAL 113 HA -0.11 0.13 0.83 -0.75 4.13 4.22 1ajbB1 VAL 113 HB -0.42 0.11 -0.20 -0.04 2.12 1.56 1ajbB1 VAL 113 HG13 -0.37 -0.00 -0.31 -0.04 0.97 0.25 1ajbB1 VAL 113 HG23 -0.16 0.03 0.01 -0.04 0.95 0.79 1ajbB1 LYS 114 H -0.10 0.13 0.07 -0.55 8.42 7.96 1ajbB1 LYS 114 HA -0.14 0.11 0.65 -0.75 4.32 4.18 1ajbB1 LYS 114 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.76 1ajbB1 LYS 114 HB3 -0.11 0.01 -0.03 -0.04 1.79 1.62 1ajbB1 LYS 114 HG2 -0.12 -0.02 -0.05 -0.04 1.46 1.23 1ajbB1 LYS 114 HG3 -0.11 0.02 -0.05 -0.04 1.46 1.28 1ajbB1 LYS 114 HD2 -0.38 0.12 -0.02 -0.04 1.69 1.38 1ajbB1 LYS 114 HD3 -0.26 -0.03 -0.03 -0.04 1.68 1.33 1ajbB1 LYS 114 HE2 -0.31 -0.07 -0.05 -0.04 2.99 2.52 1ajbB1 LYS 114 HE3 -0.90 -0.01 -0.06 -0.04 2.99 1.98 1ajbB1 THR 115 H -0.12 0.18 0.14 -0.55 8.28 7.93 1ajbB1 THR 115 HA -0.05 0.05 0.46 -0.75 4.39 4.10 1ajbB1 THR 115 HB -0.15 0.16 -0.44 -0.04 4.32 3.84 1ajbB1 THR 115 HG23 -0.24 0.02 -0.10 -0.04 1.22 0.86 1ajbB1 TYR 116 H -0.36 0.23 0.06 -0.55 8.29 7.68 1ajbB1 TYR 116 HA -0.04 0.29 0.92 -0.75 4.56 4.97 1ajbB1 TYR 116 HB2 -0.04 -0.04 0.18 -0.04 3.06 3.12 1ajbB1 TYR 116 HB3 -0.05 0.01 -0.02 -0.04 2.98 2.88 1ajbB1 TYR 116 HD2 -0.05 0.06 -0.16 -0.04 7.15 6.97 1ajbB1 TYR 116 HE2 -0.03 0.14 -0.07 -0.04 6.85 6.85 1ajbB1 ASN 117 H 0.10 0.23 0.24 -0.55 8.53 8.55 1ajbB1 ASN 117 HA -0.03 -0.19 0.52 -0.75 4.76 4.30 1ajbB1 ASN 117 HB2 0.05 0.08 0.26 -0.04 2.88 3.23 1ajbB1 ASN 117 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 1ajbB1 ASN 117 HD21 0.02 0.41 0.16 -0.04 7.03 7.57 1ajbB1 ASN 117 HD22 0.01 -0.00 0.09 -0.04 7.74 7.80 1ajbB1 GLY 118 H -0.08 -0.01 0.25 -0.55 8.43 8.04 1ajbB1 GLY 118 HA2 -0.01 -0.14 0.35 -0.51 4.01 3.70 1ajbB1 GLY 118 HA3 0.04 0.29 0.79 -0.51 4.01 4.63 1ajbB1 ALA 119 H -0.51 0.45 -0.16 -0.55 8.40 7.63 1ajbB1 ALA 119 HA -0.26 0.18 0.20 -0.75 4.34 3.70 1ajbB1 ALA 119 HB3 -0.98 0.01 -0.03 -0.04 1.41 0.37 1ajbB1 LEU 120 H -0.12 0.79 0.13 -0.55 8.37 8.62 1ajbB1 LEU 120 HA -0.18 0.13 0.72 -0.75 4.35 4.27 1ajbB1 LEU 120 HB2 -0.10 -0.10 -0.06 -0.04 1.64 1.33 1ajbB1 LEU 120 HB3 -0.16 0.18 -0.19 -0.04 1.64 1.43 1ajbB1 LEU 120 HG -0.10 -0.07 -0.39 -0.04 1.64 1.05 1ajbB1 LEU 120 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.61 1ajbB1 LEU 120 HD23 -0.14 -0.00 0.06 -0.04 0.89 0.77 1ajbB1 GLY 121 H -0.19 0.09 0.02 -0.55 8.43 7.81 1ajbB1 GLY 121 HA2 -0.11 0.07 0.29 -0.51 4.01 3.75 1ajbB1 GLY 121 HA3 -0.26 0.28 0.36 -0.51 4.01 3.87 1ajbB1 VAL 122 H -0.08 0.05 -0.43 -0.55 8.24 7.23 1ajbB1 VAL 122 HA 0.10 0.35 0.66 -0.75 4.13 4.49 1ajbB1 VAL 122 HB 0.07 -0.09 -0.40 -0.04 2.12 1.65 1ajbB1 VAL 122 HG13 0.06 0.01 -0.54 -0.04 0.97 0.47 1ajbB1 VAL 122 HG23 -0.02 -0.03 -0.30 -0.04 0.95 0.56 1ajbB1 ASP 123 H 0.14 0.49 0.05 -0.55 8.40 8.53 1ajbB1 ASP 123 HA -0.03 0.23 0.64 -0.75 4.63 4.72 1ajbB1 ASP 123 HB2 0.01 -0.07 0.14 -0.04 2.71 2.75 1ajbB1 ASP 123 HB3 0.09 0.13 -0.05 -0.04 2.70 2.83 1ajbB1 ILE 124 H -0.10 0.26 0.11 -0.55 8.25 7.97 1ajbB1 ILE 124 HA 0.26 0.01 0.25 -0.75 4.18 3.95 1ajbB1 ILE 124 HB -0.14 0.13 0.08 -0.04 1.89 1.92 1ajbB1 ILE 124 HG12 -0.30 -0.02 0.03 -0.04 1.49 1.16 1ajbB1 ILE 124 HG13 -1.04 0.03 -0.12 -0.04 1.21 0.05 1ajbB1 ILE 124 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1ajbB1 ILE 124 HD13 -0.10 0.03 -0.07 -0.04 0.88 0.70 1ajbB1 HIS 125 H -0.21 0.03 -0.39 -0.55 8.41 7.30 1ajbB1 HIS 125 HA 0.03 0.20 0.58 -0.75 4.63 4.68 1ajbB1 HIS 125 HB2 0.04 -0.04 -0.02 -0.04 3.26 3.21 1ajbB1 HIS 125 HB3 0.02 0.06 0.12 -0.04 3.20 3.36 1ajbB1 HIS 125 HD2 0.06 0.03 -0.02 -0.04 6.97 6.99 1ajbB1 HIS 125 HE1 0.01 0.04 -0.06 -0.04 7.75 7.70 1ajbB1 GLU 126 H 0.12 0.44 -0.60 -0.55 8.60 8.01 1ajbB1 GLU 126 HA 0.12 0.05 0.12 -0.75 4.29 3.82 1ajbB1 GLU 126 HB2 0.07 0.19 -0.06 -0.04 2.09 2.25 1ajbB1 GLU 126 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 1ajbB1 GLU 126 HG2 0.16 -0.03 -0.07 -0.04 2.34 2.37 1ajbB1 GLU 126 HG3 0.06 0.07 -0.28 -0.04 2.34 2.15 1ajbB1 LYS 127 H 0.11 -0.09 -0.48 -0.55 8.42 7.41 1ajbB1 LYS 127 HA -0.01 0.15 0.58 -0.75 4.32 4.29 1ajbB1 LYS 127 HB2 -0.05 -0.02 -0.13 -0.04 1.87 1.63 1ajbB1 LYS 127 HB3 -0.09 0.09 0.02 -0.04 1.79 1.77 1ajbB1 LYS 127 HG2 0.13 -0.16 -0.15 -0.04 1.46 1.25 1ajbB1 LYS 127 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 1ajbB1 LYS 127 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1ajbB1 LYS 127 HD3 0.02 0.06 -0.13 -0.04 1.68 1.59 1ajbB1 LYS 127 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1ajbB1 LYS 127 HE3 0.07 0.13 -0.00 -0.04 2.99 3.14 1ajbB1 ASP 128 H -0.10 0.11 0.13 -0.55 8.40 7.99 1ajbB1 ASP 128 HA 0.04 0.25 0.55 -0.75 4.63 4.71 1ajbB1 ASP 128 HB2 -0.23 -0.05 -0.06 -0.04 2.71 2.33 1ajbB1 ASP 128 HB3 -0.39 0.10 0.04 -0.04 2.70 2.41 1ajbB1 HIS 129 H 0.11 0.56 0.19 -0.55 8.41 8.73 1ajbB1 HIS 129 HA -0.05 0.11 0.58 -0.75 4.63 4.52 1ajbB1 HIS 129 HB2 -0.06 -0.09 -0.11 -0.04 3.26 2.96 1ajbB1 HIS 129 HB3 -0.12 0.17 -0.03 -0.04 3.20 3.17 1ajbB1 HIS 129 HD2 -0.02 -0.07 -0.38 -0.04 6.97 6.44 1ajbB1 HIS 129 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.61 1ajbB1 PRO 130 HA 0.05 0.02 0.50 -0.51 4.44 4.50 1ajbB1 PRO 130 HB2 0.05 0.08 -0.03 -0.04 2.28 2.33 1ajbB1 PRO 130 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1ajbB1 PRO 130 HG2 0.06 0.06 0.03 -0.04 2.03 2.14 1ajbB1 PRO 130 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1ajbB1 PRO 130 HD2 0.07 0.08 0.19 -0.04 3.68 3.97 1ajbB1 PRO 130 HD3 -0.04 0.11 0.05 -0.04 3.65 3.73 1ajbB1 THR 131 H 0.09 0.07 0.19 -0.55 8.28 8.08 1ajbB1 THR 131 HA -0.00 0.39 0.77 -0.75 4.39 4.80 1ajbB1 THR 131 HB -0.02 -0.05 0.17 -0.04 4.32 4.38 1ajbB1 THR 131 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1ajbB1 ILE 132 H 0.12 0.62 0.34 -0.55 8.25 8.79 1ajbB1 ILE 132 HA -0.04 0.06 0.41 -0.75 4.18 3.86 1ajbB1 ILE 132 HB 0.16 0.15 0.18 -0.04 1.89 2.34 1ajbB1 ILE 132 HG12 -0.39 -0.01 -0.04 -0.04 1.49 1.02 1ajbB1 ILE 132 HG13 -0.68 -0.03 -0.07 -0.04 1.21 0.39 1ajbB1 ILE 132 HG23 -0.21 -0.02 0.04 -0.04 0.93 0.71 1ajbB1 ILE 132 HD13 -0.36 0.02 -0.04 -0.04 0.88 0.46 1ajbB1 LEU 133 H -0.08 0.12 -0.12 -0.55 8.37 7.74 1ajbB1 LEU 133 HA -0.13 0.06 0.34 -0.75 4.35 3.86 1ajbB1 LEU 133 HB2 0.11 -0.09 0.07 -0.04 1.64 1.68 1ajbB1 LEU 133 HB3 0.05 0.24 0.07 -0.04 1.64 1.96 1ajbB1 LEU 133 HG 0.14 -0.02 -0.01 -0.04 1.64 1.71 1ajbB1 LEU 133 HD13 0.20 -0.02 -0.14 -0.04 0.93 0.92 1ajbB1 LEU 133 HD23 0.07 0.03 -0.28 -0.04 0.89 0.67 1ajbB1 GLU 134 H 0.01 0.09 -0.22 -0.55 8.60 7.94 1ajbB1 GLU 134 HA 0.03 0.13 0.39 -0.75 4.29 4.09 1ajbB1 GLU 134 HB2 0.05 -0.01 0.18 -0.04 2.09 2.26 1ajbB1 GLU 134 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 1ajbB1 GLU 134 HG2 0.07 0.10 0.03 -0.04 2.34 2.50 1ajbB1 GLU 134 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 1ajbB1 MET 135 H -0.01 0.47 -0.17 -0.55 8.47 8.23 1ajbB1 MET 135 HA 0.00 0.04 0.36 -0.75 4.52 4.17 1ajbB1 MET 135 HB2 -0.04 0.05 0.08 -0.04 2.15 2.19 1ajbB1 MET 135 HB3 -0.03 0.01 -0.07 -0.04 2.03 1.90 1ajbB1 MET 135 HG2 0.03 -0.02 -0.08 -0.04 2.63 2.51 1ajbB1 MET 135 HG3 0.05 0.04 -0.14 -0.04 2.56 2.47 1ajbB1 MET 135 HE3 0.00 0.01 -0.14 -0.04 2.10 1.93 1ajbB1 ALA 136 H -0.07 0.52 -0.09 -0.55 8.40 8.21 1ajbB1 ALA 136 HA -0.01 0.03 0.32 -0.75 4.34 3.92 1ajbB1 ALA 136 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1ajbB1 LYS 137 H 0.02 0.42 -0.24 -0.55 8.42 8.06 1ajbB1 LYS 137 HA 0.04 0.17 0.43 -0.75 4.32 4.20 1ajbB1 LYS 137 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1ajbB1 LYS 137 HB3 0.03 0.06 0.11 -0.04 1.79 1.95 1ajbB1 LYS 137 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 1ajbB1 LYS 137 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 1ajbB1 LYS 137 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 1ajbB1 LYS 137 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 1ajbB1 LYS 137 HE2 0.02 -0.10 -0.01 -0.04 2.99 2.86 1ajbB1 LYS 137 HE3 0.02 -0.11 0.04 -0.04 2.99 2.90 1ajbB1 ALA 138 H 0.01 0.49 -0.15 -0.55 8.40 8.20 1ajbB1 ALA 138 HA 0.01 -0.02 0.46 -0.75 4.34 4.05 1ajbB1 ALA 138 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1ajbB1 ALA 139 H 0.01 0.46 -0.23 -0.55 8.40 8.09 1ajbB1 ALA 139 HA 0.01 0.05 0.74 -0.75 4.34 4.38 1ajbB1 ALA 139 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1ajbB1 GLY 140 H 0.02 0.46 -0.40 -0.55 8.43 7.97 1ajbB1 GLY 140 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1ajbB1 GLY 140 HA3 0.02 -0.00 0.47 -0.51 4.01 3.99 1ajbB1 LEU 141 H 0.04 0.39 -0.16 -0.55 8.37 8.08 1ajbB1 LEU 141 HA 0.07 0.05 0.41 -0.75 4.35 4.13 1ajbB1 LEU 141 HB2 0.06 0.01 -0.03 -0.04 1.64 1.63 1ajbB1 LEU 141 HB3 0.12 0.02 -0.15 -0.04 1.64 1.59 1ajbB1 LEU 141 HG 0.07 -0.01 -0.44 -0.04 1.64 1.22 1ajbB1 LEU 141 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 1ajbB1 LEU 141 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.73 1ajbB1 ALA 142 H 0.13 0.53 0.43 -0.55 8.40 8.94 1ajbB1 ALA 142 HA 0.06 0.09 0.79 -0.75 4.34 4.53 1ajbB1 ALA 142 HB3 0.06 -0.02 0.21 -0.04 1.41 1.61 1ajbB1 THR 143 H 0.07 0.12 0.31 -0.55 8.28 8.23 1ajbB1 THR 143 HA 0.23 0.34 1.18 -0.75 4.39 5.39 1ajbB1 THR 143 HB 0.21 -0.04 0.03 -0.04 4.32 4.47 1ajbB1 THR 143 HG23 0.15 0.08 -0.18 -0.04 1.22 1.23 1ajbB1 GLY 144 H 0.12 0.52 0.46 -0.55 8.43 8.98 1ajbB1 GLY 144 HA2 0.03 0.32 1.05 -0.51 4.01 4.89 1ajbB1 GLY 144 HA3 -0.03 -0.04 0.35 -0.51 4.01 3.78 1ajbB1 ASN 145 H 0.03 0.69 0.30 -0.55 8.53 9.00 1ajbB1 ASN 145 HA 0.06 0.11 0.97 -0.75 4.76 5.14 1ajbB1 ASN 145 HB2 0.10 0.05 -0.19 -0.04 2.88 2.79 1ajbB1 ASN 145 HB3 0.05 -0.02 0.22 -0.04 2.79 3.00 1ajbB1 ASN 145 HD21 0.05 0.07 -0.04 -0.04 7.03 7.07 1ajbB1 ASN 145 HD22 0.05 0.04 -0.08 -0.04 7.74 7.71 1ajbB1 VAL 146 H 0.01 0.78 0.40 -0.55 8.24 8.88 1ajbB1 VAL 146 HA 0.02 0.32 1.17 -0.75 4.13 4.89 1ajbB1 VAL 146 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 1ajbB1 VAL 146 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 1ajbB1 VAL 146 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1ajbB1 SER 147 H 0.03 0.73 0.46 -0.55 8.46 9.13 1ajbB1 SER 147 HA 0.01 0.11 1.02 -0.75 4.49 4.87 1ajbB1 SER 147 HB2 0.04 0.12 -0.14 -0.04 3.95 3.93 1ajbB1 SER 147 HB3 0.03 0.12 -0.01 -0.04 3.93 4.03 1ajbB1 THR 148 H 0.01 0.20 0.35 -0.55 8.28 8.29 1ajbB1 THR 148 HA 0.02 0.28 0.89 -0.75 4.39 4.82 1ajbB1 THR 148 HB -0.01 0.05 0.18 -0.04 4.32 4.50 1ajbB1 THR 148 HG23 -0.04 0.05 0.05 -0.04 1.22 1.24 1ajbB1 ALA 149 H 0.03 0.05 -0.02 -0.55 8.40 7.91 1ajbB1 ALA 149 HA 0.04 0.10 0.62 -0.75 4.34 4.35 1ajbB1 ALA 149 HB3 0.05 0.00 0.04 -0.04 1.41 1.45 1ajbB1 GLU 150 H 0.06 0.06 -0.00 -0.55 8.60 8.18 1ajbB1 GLU 150 HA 0.04 0.11 -0.05 -0.75 4.29 3.63 1ajbB1 GLU 150 HB2 0.08 0.05 0.03 -0.04 2.09 2.21 1ajbB1 GLU 150 HB3 0.09 -0.03 -0.13 -0.04 1.99 1.88 1ajbB1 GLU 150 HG2 0.11 -0.09 0.07 -0.04 2.34 2.39 1ajbB1 GLU 150 HG3 0.14 -0.01 -0.08 -0.04 2.34 2.35 1ajbB1 LEU 151 H 0.02 0.71 0.02 -0.55 8.37 8.57 1ajbB1 LEU 151 HA -0.01 0.04 0.28 -0.75 4.35 3.91 1ajbB1 LEU 151 HB2 0.06 0.04 0.02 -0.04 1.64 1.72 1ajbB1 LEU 151 HB3 0.02 0.06 -0.03 -0.04 1.64 1.65 1ajbB1 LEU 151 HG -0.00 -0.05 -0.04 -0.04 1.64 1.51 1ajbB1 LEU 151 HD13 -0.06 0.03 -0.20 -0.04 0.93 0.66 1ajbB1 LEU 151 HD23 0.01 0.02 -0.18 -0.04 0.89 0.71 1ajbB1 GLN 152 H -0.15 -0.04 -0.58 -0.55 8.47 7.15 1ajbB1 GLN 152 HA -0.28 0.24 0.63 -0.75 4.36 4.20 1ajbB1 GLN 152 HB2 -1.25 -0.08 -0.08 -0.04 2.15 0.70 1ajbB1 GLN 152 HB3 -1.18 0.01 0.06 -0.04 2.02 0.87 1ajbB1 GLN 152 HG2 -0.30 -0.09 -0.03 -0.04 2.40 1.93 1ajbB1 GLN 152 HG3 -0.25 0.12 -0.12 -0.04 2.39 2.10 1ajbB1 GLN 152 HE21 0.26 0.45 0.08 -0.04 6.97 7.73 1ajbB1 GLN 152 HE22 -0.07 0.00 -0.10 -0.04 7.69 7.49 1ajbB1 GLY 153 H -0.10 0.53 -0.26 -0.55 8.43 8.05 1ajbB1 GLY 153 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1ajbB1 GLY 153 HA3 0.02 -0.01 0.20 -0.51 4.01 3.71 1ajbB1 ALA 154 H 0.05 0.06 0.09 -0.55 8.40 8.05 1ajbB1 ALA 154 HA -0.04 0.15 0.00 -0.75 4.34 3.70 1ajbB1 ALA 154 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 1ajbB1 THR 155 H 0.04 -0.05 -0.31 -0.55 8.28 7.42 1ajbB1 THR 155 HA 0.01 0.12 0.17 -0.75 4.39 3.93 1ajbB1 THR 155 HB 0.10 0.01 0.02 -0.04 4.32 4.41 1ajbB1 THR 155 HG23 0.34 0.02 -0.10 -0.04 1.22 1.44 1ajbB1 PRO 156 HA 0.08 0.12 0.56 -0.51 4.44 4.69 1ajbB1 PRO 156 HB2 0.02 0.16 -0.08 -0.04 2.28 2.33 1ajbB1 PRO 156 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.94 1ajbB1 PRO 156 HG2 -0.01 0.19 -0.10 -0.04 2.03 2.06 1ajbB1 PRO 156 HG3 0.02 -0.07 -0.12 -0.04 2.03 1.82 1ajbB1 PRO 156 HD2 0.03 -0.08 -0.07 -0.04 3.68 3.52 1ajbB1 PRO 156 HD3 0.06 0.00 -0.01 -0.04 3.65 3.66 1ajbB1 ALA 157 H -0.04 0.41 -0.38 -0.55 8.40 7.84 1ajbB1 ALA 157 HA -0.07 0.08 0.19 -0.75 4.34 3.79 1ajbB1 ALA 157 HB3 -0.11 -0.02 -0.26 -0.04 1.41 0.98 1ajbB1 ALA 158 H -0.09 0.43 -0.28 -0.55 8.40 7.91 1ajbB1 ALA 158 HA -0.19 0.02 0.22 -0.75 4.34 3.65 1ajbB1 ALA 158 HB3 -0.25 0.02 -0.02 -0.04 1.41 1.13 1ajbB1 LEU 159 H -0.03 0.42 -0.56 -0.55 8.37 7.66 1ajbB1 LEU 159 HA -0.01 0.02 0.59 -0.75 4.35 4.19 1ajbB1 LEU 159 HB2 0.09 0.13 0.12 -0.04 1.64 1.94 1ajbB1 LEU 159 HB3 0.09 0.05 -0.06 -0.04 1.64 1.67 1ajbB1 LEU 159 HG 0.24 -0.04 0.03 -0.04 1.64 1.82 1ajbB1 LEU 159 HD13 0.26 -0.01 -0.02 -0.04 0.93 1.12 1ajbB1 LEU 159 HD23 0.29 -0.00 0.02 -0.04 0.89 1.16 1ajbB1 VAL 160 H -0.07 0.36 -0.09 -0.55 8.24 7.89 1ajbB1 VAL 160 HA 0.00 0.19 0.81 -0.75 4.13 4.38 1ajbB1 VAL 160 HB 0.01 0.08 -0.05 -0.04 2.12 2.13 1ajbB1 VAL 160 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 1ajbB1 VAL 160 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 1ajbB1 ALA 161 H -0.19 0.39 0.04 -0.55 8.40 8.09 1ajbB1 ALA 161 HA -0.09 0.25 0.90 -0.75 4.34 4.65 1ajbB1 ALA 161 HB3 -0.10 -0.04 -0.15 -0.04 1.41 1.09 1ajbB1 HIS 162 H -0.00 0.21 -0.12 -0.55 8.41 7.96 1ajbB1 HIS 162 HA -0.05 0.32 0.64 -0.75 4.63 4.79 1ajbB1 HIS 162 HB2 -0.02 -0.04 0.12 -0.04 3.26 3.27 1ajbB1 HIS 162 HB3 -0.03 0.00 -0.02 -0.04 3.20 3.11 1ajbB1 HIS 162 HD2 -0.02 0.01 -0.22 -0.04 6.97 6.70 1ajbB1 HIS 162 HE1 -0.03 0.22 0.01 -0.04 7.75 7.90 1ajbB1 VAL 163 H -0.05 0.40 0.05 -0.55 8.24 8.08 1ajbB1 VAL 163 HA 0.02 0.24 0.82 -0.75 4.13 4.47 1ajbB1 VAL 163 HB 0.01 -0.17 0.06 -0.04 2.12 1.98 1ajbB1 VAL 163 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.75 1ajbB1 VAL 163 HG23 -0.04 -0.03 -0.20 -0.04 0.95 0.64 1ajbB1 THR 164 H 0.04 0.17 0.07 -0.55 8.28 8.01 1ajbB1 THR 164 HA 0.07 0.14 0.53 -0.75 4.39 4.38 1ajbB1 THR 164 HB 0.15 0.01 0.07 -0.04 4.32 4.50 1ajbB1 THR 164 HG23 0.08 0.03 -0.08 -0.04 1.22 1.20 1ajbB1 SER 165 H 0.03 0.14 -0.27 -0.55 8.46 7.81 1ajbB1 SER 165 HA 0.05 0.23 0.63 -0.75 4.49 4.65 1ajbB1 SER 165 HB2 0.05 0.20 -0.16 -0.04 3.95 4.01 1ajbB1 SER 165 HB3 0.04 -0.06 -0.09 -0.04 3.93 3.78 1ajbB1 ARG 166 H 0.01 0.31 0.17 -0.55 8.46 8.40 1ajbB1 ARG 166 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1ajbB1 ARG 166 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 1ajbB1 ARG 166 HB3 -0.01 0.07 0.07 -0.04 1.80 1.90 1ajbB1 ARG 166 HG2 0.03 0.00 0.08 -0.04 1.67 1.74 1ajbB1 ARG 166 HG3 0.07 0.03 -0.22 -0.04 1.67 1.51 1ajbB1 ARG 166 HD2 0.06 -0.06 0.01 -0.04 3.22 3.19 1ajbB1 ARG 166 HD3 0.02 -0.12 0.05 -0.04 3.22 3.13 1ajbB1 LYS 167 H 0.05 0.07 -0.44 -0.55 8.42 7.55 1ajbB1 LYS 167 HA 0.10 0.10 0.46 -0.75 4.32 4.23 1ajbB1 LYS 167 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 1ajbB1 LYS 167 HB3 0.00 0.01 -0.00 -0.04 1.79 1.76 1ajbB1 LYS 167 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 1ajbB1 LYS 167 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1ajbB1 LYS 167 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1ajbB1 LYS 167 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.58 1ajbB1 LYS 167 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1ajbB1 LYS 167 HE3 -0.00 0.06 -0.00 -0.04 2.99 3.00 1ajbB1 CYS 168 H 0.08 0.45 -0.48 -0.55 8.50 8.00 1ajbB1 CYS 168 HA 0.07 -0.03 0.21 -0.75 4.58 4.07 1ajbB1 CYS 168 HB2 0.03 0.15 0.10 -0.04 2.97 3.21 1ajbB1 CYS 168 HB3 0.02 -0.06 0.04 -0.04 2.97 2.94 1ajbB1 TYR 169 H 0.29 0.60 0.10 -0.55 8.29 8.73 1ajbB1 TYR 169 HA -0.04 0.10 0.31 -0.75 4.56 4.18 1ajbB1 TYR 169 HB2 -0.02 0.01 0.24 -0.04 3.06 3.24 1ajbB1 TYR 169 HB3 -0.04 -0.04 0.08 -0.04 2.98 2.95 1ajbB1 TYR 169 HD2 -0.01 0.00 -0.09 -0.04 7.15 7.01 1ajbB1 TYR 169 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1ajbB1 GLY 170 H 0.09 0.11 0.08 -0.55 8.43 8.17 1ajbB1 GLY 170 HA2 -0.06 0.16 0.82 -0.51 4.01 4.42 1ajbB1 GLY 170 HA3 -0.03 0.11 0.25 -0.51 4.01 3.84 1ajbB1 PRO 171 HA -0.01 -0.00 0.28 -0.51 4.44 4.20 1ajbB1 PRO 171 HB2 -0.01 0.10 0.15 -0.04 2.28 2.48 1ajbB1 PRO 171 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.11 1ajbB1 PRO 171 HG2 -0.02 0.21 -0.17 -0.04 2.03 2.00 1ajbB1 PRO 171 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.02 1ajbB1 PRO 171 HD2 -0.04 0.16 0.11 -0.04 3.68 3.86 1ajbB1 PRO 171 HD3 -0.07 0.13 0.18 -0.04 3.65 3.85 1ajbB1 SER 172 H -0.00 0.13 -0.06 -0.55 8.46 7.98 1ajbB1 SER 172 HA -0.00 0.12 0.33 -0.75 4.49 4.18 1ajbB1 SER 172 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1ajbB1 SER 172 HB3 -0.00 0.10 0.08 -0.04 3.93 4.06 1ajbB1 ALA 173 H 0.01 0.09 -0.06 -0.55 8.40 7.89 1ajbB1 ALA 173 HA -0.00 0.09 0.26 -0.75 4.34 3.94 1ajbB1 ALA 173 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1ajbB1 THR 174 H 0.01 0.41 -0.28 -0.55 8.28 7.88 1ajbB1 THR 174 HA 0.02 -0.06 0.21 -0.75 4.39 3.80 1ajbB1 THR 174 HB 0.01 0.05 -0.11 -0.04 4.32 4.22 1ajbB1 THR 174 HG23 0.01 0.04 -0.33 -0.04 1.22 0.90 1ajbB1 SER 175 H 0.00 0.54 -0.12 -0.55 8.46 8.33 1ajbB1 SER 175 HA 0.01 -0.01 0.27 -0.75 4.49 4.01 1ajbB1 SER 175 HB2 0.00 0.12 0.11 -0.04 3.95 4.15 1ajbB1 SER 175 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1ajbB1 GLU 176 H 0.00 0.26 -0.35 -0.55 8.60 7.97 1ajbB1 GLU 176 HA -0.00 0.09 0.48 -0.75 4.29 4.11 1ajbB1 GLU 176 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1ajbB1 GLU 176 HB3 -0.00 0.07 0.18 -0.04 1.99 2.20 1ajbB1 GLU 176 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.14 1ajbB1 GLU 176 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.29 1ajbB1 LYS 177 H 0.01 0.64 0.12 -0.55 8.42 8.63 1ajbB1 LYS 177 HA 0.01 0.13 0.49 -0.75 4.32 4.20 1ajbB1 LYS 177 HB2 0.01 -0.03 -0.06 -0.04 1.87 1.76 1ajbB1 LYS 177 HB3 0.01 -0.09 -0.03 -0.04 1.79 1.64 1ajbB1 LYS 177 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 1ajbB1 LYS 177 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.32 1ajbB1 LYS 177 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1ajbB1 LYS 177 HD3 -0.00 -0.12 -0.10 -0.04 1.68 1.43 1ajbB1 LYS 177 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1ajbB1 LYS 177 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 1ajbB1 CYS 178 H 0.01 0.33 0.03 -0.55 8.50 8.33 1ajbB1 CYS 178 HA 0.02 0.23 0.92 -0.75 4.58 4.99 1ajbB1 CYS 178 HB2 0.02 -0.04 0.14 -0.04 2.97 3.05 1ajbB1 CYS 178 HB3 0.02 -0.04 0.14 -0.04 2.97 3.04 1ajbB1 PRO 179 HA 0.01 0.02 0.32 -0.51 4.44 4.28 1ajbB1 PRO 179 HB2 0.01 -0.01 0.07 -0.04 2.28 2.30 1ajbB1 PRO 179 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1ajbB1 PRO 179 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1ajbB1 PRO 179 HG3 0.00 0.30 -0.07 -0.04 2.03 2.23 1ajbB1 PRO 179 HD2 0.01 0.01 -0.00 -0.04 3.68 3.66 1ajbB1 PRO 179 HD3 0.01 0.25 -0.69 -0.04 3.65 3.18 1ajbB1 GLY 180 H 0.01 0.13 -0.22 -0.55 8.43 7.80 1ajbB1 GLY 180 HA2 0.01 0.15 0.26 -0.51 4.01 3.92 1ajbB1 GLY 180 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1ajbB1 ASN 181 H 0.01 0.55 -0.47 -0.55 8.53 8.08 1ajbB1 ASN 181 HA 0.02 0.17 0.92 -0.75 4.76 5.10 1ajbB1 ASN 181 HB2 0.02 -0.01 0.04 -0.04 2.88 2.88 1ajbB1 ASN 181 HB3 0.02 0.15 0.13 -0.04 2.79 3.05 1ajbB1 ASN 181 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.91 1ajbB1 ASN 181 HD22 0.02 0.11 0.05 -0.04 7.74 7.88 1ajbB1 ALA 182 H 0.01 0.44 -0.08 -0.55 8.40 8.23 1ajbB1 ALA 182 HA 0.01 -0.14 0.12 -0.75 4.34 3.58 1ajbB1 ALA 182 HB3 0.01 0.06 -0.02 -0.04 1.41 1.41 1ajbB1 LEU 183 H 0.01 0.01 0.08 -0.55 8.37 7.93 1ajbB1 LEU 183 HA 0.02 0.45 0.21 -0.75 4.35 4.27 1ajbB1 LEU 183 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 1ajbB1 LEU 183 HB3 0.02 -0.15 0.05 -0.04 1.64 1.52 1ajbB1 LEU 183 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 1ajbB1 LEU 183 HD13 0.04 0.11 -0.15 -0.04 0.93 0.90 1ajbB1 LEU 183 HD23 0.06 -0.05 -0.19 -0.04 0.89 0.68 1ajbB1 GLU 184 H 0.01 -0.01 -0.14 -0.55 8.60 7.92 1ajbB1 GLU 184 HA 0.01 0.09 0.25 -0.75 4.29 3.89 1ajbB1 GLU 184 HB2 0.00 0.09 -0.14 -0.04 2.09 2.00 1ajbB1 GLU 184 HB3 0.00 0.09 0.06 -0.04 1.99 2.10 1ajbB1 GLU 184 HG2 0.00 0.08 -0.00 -0.04 2.34 2.38 1ajbB1 GLU 184 HG3 0.01 -0.14 -0.01 -0.04 2.34 2.16 1ajbB1 LYS 185 H 0.01 0.16 -0.72 -0.55 8.42 7.31 1ajbB1 LYS 185 HA 0.00 0.18 0.84 -0.75 4.32 4.59 1ajbB1 LYS 185 HB2 0.01 0.13 0.07 -0.04 1.87 2.03 1ajbB1 LYS 185 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 1ajbB1 LYS 185 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 1ajbB1 LYS 185 HG3 0.00 -0.15 -0.21 -0.04 1.46 1.07 1ajbB1 LYS 185 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1ajbB1 LYS 185 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 1ajbB1 LYS 185 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1ajbB1 LYS 185 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ajbB1 GLY 186 H 0.01 0.44 -0.35 -0.55 8.43 7.97 1ajbB1 GLY 186 HA2 0.00 -0.01 0.29 -0.51 4.01 3.79 1ajbB1 GLY 186 HA3 0.00 0.03 0.43 -0.51 4.01 3.97 1ajbB1 GLY 187 H 0.01 0.44 -0.42 -0.55 8.43 7.91 1ajbB1 GLY 187 HA2 0.01 0.16 0.46 -0.51 4.01 4.13 1ajbB1 GLY 187 HA3 0.01 -0.11 -0.28 -0.51 4.01 3.11 1ajbB1 LYS 188 H 0.02 0.15 0.15 -0.55 8.42 8.18 1ajbB1 LYS 188 HA 0.02 0.12 0.38 -0.75 4.32 4.08 1ajbB1 LYS 188 HB2 0.02 -0.00 0.14 -0.04 1.87 1.99 1ajbB1 LYS 188 HB3 0.04 0.03 0.00 -0.04 1.79 1.82 1ajbB1 LYS 188 HG2 0.04 0.01 0.01 -0.04 1.46 1.49 1ajbB1 LYS 188 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1ajbB1 LYS 188 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1ajbB1 LYS 188 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1ajbB1 LYS 188 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.91 1ajbB1 LYS 188 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1ajbB1 GLY 189 H 0.02 0.60 -0.24 -0.55 8.43 8.26 1ajbB1 GLY 189 HA2 0.01 -0.25 0.26 -0.51 4.01 3.52 1ajbB1 GLY 189 HA3 0.01 0.20 0.85 -0.51 4.01 4.56 1ajbB1 SER 190 H -0.02 -0.03 0.06 -0.55 8.46 7.93 1ajbB1 SER 190 HA -0.01 0.14 0.39 -0.75 4.49 4.26 1ajbB1 SER 190 HB2 -0.03 0.19 -0.33 -0.04 3.95 3.75 1ajbB1 SER 190 HB3 -0.02 -0.07 -0.27 -0.04 3.93 3.53 1ajbB1 ILE 191 H -0.04 0.72 0.18 -0.55 8.25 8.57 1ajbB1 ILE 191 HA -0.07 0.07 0.23 -0.75 4.18 3.65 1ajbB1 ILE 191 HB -0.14 0.06 0.24 -0.04 1.89 2.01 1ajbB1 ILE 191 HG12 -0.09 -0.01 -0.09 -0.04 1.49 1.26 1ajbB1 ILE 191 HG13 -0.04 -0.00 -0.03 -0.04 1.21 1.10 1ajbB1 ILE 191 HG23 -0.18 0.01 -0.10 -0.04 0.93 0.62 1ajbB1 ILE 191 HD13 -0.07 -0.02 -0.22 -0.04 0.88 0.53 1ajbB1 THR 192 H -0.14 0.55 0.05 -0.55 8.28 8.19 1ajbB1 THR 192 HA -0.21 0.08 0.11 -0.75 4.39 3.62 1ajbB1 THR 192 HB -0.29 -0.09 0.03 -0.04 4.32 3.93 1ajbB1 THR 192 HG23 -0.95 0.02 -0.15 -0.04 1.22 0.09 1ajbB1 GLU 193 H -0.11 -0.02 -0.32 -0.55 8.60 7.61 1ajbB1 GLU 193 HA -0.11 0.06 0.33 -0.75 4.29 3.82 1ajbB1 GLU 193 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.15 1ajbB1 GLU 193 HB3 -0.01 0.14 0.07 -0.04 1.99 2.16 1ajbB1 GLU 193 HG2 -0.05 0.10 0.00 -0.04 2.34 2.35 1ajbB1 GLU 193 HG3 -0.09 -0.13 0.03 -0.04 2.34 2.12 1ajbB1 GLN 194 H -0.04 0.59 -0.24 -0.55 8.47 8.23 1ajbB1 GLN 194 HA 0.01 0.06 0.28 -0.75 4.36 3.96 1ajbB1 GLN 194 HB2 -0.03 -0.02 -0.02 -0.04 2.15 2.05 1ajbB1 GLN 194 HB3 0.02 0.23 0.01 -0.04 2.02 2.24 1ajbB1 GLN 194 HG2 0.04 0.09 -0.10 -0.04 2.40 2.39 1ajbB1 GLN 194 HG3 0.01 -0.01 -0.36 -0.04 2.39 1.99 1ajbB1 GLN 194 HE21 0.05 0.26 -0.15 -0.04 6.97 7.09 1ajbB1 GLN 194 HE22 0.01 0.31 -0.28 -0.04 7.69 7.70 1ajbB1 LEU 195 H -0.06 0.52 -0.25 -0.55 8.37 8.03 1ajbB1 LEU 195 HA -0.00 -0.01 0.31 -0.75 4.35 3.89 1ajbB1 LEU 195 HB2 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1ajbB1 LEU 195 HB3 -0.09 0.24 0.15 -0.04 1.64 1.91 1ajbB1 LEU 195 HG 0.06 -0.14 -0.13 -0.04 1.64 1.39 1ajbB1 LEU 195 HD13 0.02 0.00 -0.28 -0.04 0.93 0.63 1ajbB1 LEU 195 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1ajbB1 LEU 196 H -0.09 0.46 -0.14 -0.55 8.37 8.06 1ajbB1 LEU 196 HA -0.11 0.01 0.31 -0.75 4.35 3.80 1ajbB1 LEU 196 HB2 -0.14 0.06 0.19 -0.04 1.64 1.70 1ajbB1 LEU 196 HB3 -0.13 0.03 -0.00 -0.04 1.64 1.50 1ajbB1 LEU 196 HG -0.26 0.06 -0.05 -0.04 1.64 1.35 1ajbB1 LEU 196 HD13 -0.30 -0.01 -0.05 -0.04 0.93 0.53 1ajbB1 LEU 196 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.59 1ajbB1 ASN 197 H 0.00 0.53 -0.04 -0.55 8.53 8.48 1ajbB1 ASN 197 HA 0.06 -0.01 0.30 -0.75 4.76 4.35 1ajbB1 ASN 197 HB2 0.04 0.08 0.05 -0.04 2.88 3.02 1ajbB1 ASN 197 HB3 0.06 -0.04 0.01 -0.04 2.79 2.79 1ajbB1 ASN 197 HD21 0.07 -0.10 -0.04 -0.04 7.03 6.91 1ajbB1 ASN 197 HD22 0.05 0.04 -0.02 -0.04 7.74 7.77 1ajbB1 ALA 198 H 0.05 0.49 -0.36 -0.55 8.40 8.03 1ajbB1 ALA 198 HA 0.06 -0.00 0.43 -0.75 4.34 4.07 1ajbB1 ALA 198 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1ajbB1 ARG 199 H 0.16 0.31 -0.21 -0.55 8.46 8.16 1ajbB1 ARG 199 HA 0.23 -0.03 0.30 -0.75 4.34 4.08 1ajbB1 ARG 199 HB2 0.06 0.07 -0.08 -0.04 1.90 1.92 1ajbB1 ARG 199 HB3 0.03 0.06 -0.27 -0.04 1.80 1.58 1ajbB1 ARG 199 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.53 1ajbB1 ARG 199 HG3 -0.27 -0.01 -0.03 -0.04 1.67 1.31 1ajbB1 ARG 199 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.09 1ajbB1 ARG 199 HD3 -0.12 0.21 0.12 -0.04 3.22 3.39 1ajbB1 ALA 200 H 0.12 -0.02 -0.13 -0.55 8.40 7.83 1ajbB1 ALA 200 HA 0.07 0.13 0.52 -0.75 4.34 4.30 1ajbB1 ALA 200 HB3 0.08 -0.03 -0.16 -0.04 1.41 1.27 1ajbB1 ASP 201 H 0.04 0.20 0.25 -0.55 8.40 8.33 1ajbB1 ASP 201 HA -0.02 0.12 0.34 -0.75 4.63 4.32 1ajbB1 ASP 201 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1ajbB1 ASP 201 HB3 -0.02 -0.01 -0.21 -0.04 2.70 2.42 1ajbB1 VAL 202 H 0.01 0.40 0.23 -0.55 8.24 8.33 1ajbB1 VAL 202 HA 0.01 0.27 1.03 -0.75 4.13 4.68 1ajbB1 VAL 202 HB -0.05 -0.08 0.16 -0.04 2.12 2.11 1ajbB1 VAL 202 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.73 1ajbB1 VAL 202 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 1ajbB1 THR 203 H 0.03 0.70 0.17 -0.55 8.28 8.63 1ajbB1 THR 203 HA 0.02 0.26 0.86 -0.75 4.39 4.77 1ajbB1 THR 203 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1ajbB1 THR 203 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.08 1ajbB1 LEU 204 H 0.02 0.62 0.38 -0.55 8.37 8.84 1ajbB1 LEU 204 HA 0.02 0.17 1.05 -0.75 4.35 4.84 1ajbB1 LEU 204 HB2 0.07 -0.08 0.15 -0.04 1.64 1.74 1ajbB1 LEU 204 HB3 0.28 -0.03 0.07 -0.04 1.64 1.91 1ajbB1 LEU 204 HG 0.04 -0.03 -0.43 -0.04 1.64 1.18 1ajbB1 LEU 204 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1ajbB1 LEU 204 HD23 0.16 0.02 -0.01 -0.04 0.89 1.02 1ajbB1 GLY 205 H 0.02 0.63 0.40 -0.55 8.43 8.93 1ajbB1 GLY 205 HA2 0.12 0.17 0.41 -0.51 4.01 4.19 1ajbB1 GLY 205 HA3 0.04 0.02 0.64 -0.51 4.01 4.21 1ajbB1 GLY 206 H 0.04 0.49 0.04 -0.55 8.43 8.45 1ajbB1 GLY 206 HA2 0.01 0.01 0.87 -0.51 4.01 4.39 1ajbB1 GLY 206 HA3 0.04 0.15 0.25 -0.51 4.01 3.94 1ajbB1 GLY 207 H 0.04 0.44 -0.13 -0.55 8.43 8.22 1ajbB1 GLY 207 HA2 0.09 0.03 0.39 -0.51 4.01 4.02 1ajbB1 GLY 207 HA3 0.08 -0.09 0.80 -0.51 4.01 4.28 1ajbB1 ALA 208 H -0.00 0.53 0.21 -0.55 8.40 8.59 1ajbB1 ALA 208 HA -0.06 0.10 0.29 -0.75 4.34 3.91 1ajbB1 ALA 208 HB3 -0.07 0.01 0.01 -0.04 1.41 1.31 1ajbB1 LYS 209 H 0.07 0.45 -0.06 -0.55 8.42 8.32 1ajbB1 LYS 209 HA 0.06 0.07 0.34 -0.75 4.32 4.03 1ajbB1 LYS 209 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 1ajbB1 LYS 209 HB3 0.09 -0.07 0.13 -0.04 1.79 1.89 1ajbB1 LYS 209 HG2 0.03 0.03 0.02 -0.04 1.46 1.51 1ajbB1 LYS 209 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 1ajbB1 LYS 209 HD2 0.06 0.00 -0.38 -0.04 1.69 1.33 1ajbB1 LYS 209 HD3 0.02 0.03 -0.10 -0.04 1.68 1.58 1ajbB1 LYS 209 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 1ajbB1 LYS 209 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.89 1ajbB1 THR 210 H 0.14 0.19 -0.09 -0.55 8.28 7.97 1ajbB1 THR 210 HA 0.04 0.00 0.39 -0.75 4.39 4.06 1ajbB1 THR 210 HB 0.04 0.17 0.05 -0.04 4.32 4.53 1ajbB1 THR 210 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.96 1ajbB1 PHE 211 H 0.34 0.41 -0.45 -0.55 8.34 8.09 1ajbB1 PHE 211 HA -0.05 0.02 0.39 -0.75 4.62 4.23 1ajbB1 PHE 211 HB2 -0.06 0.24 0.12 -0.04 3.15 3.41 1ajbB1 PHE 211 HB3 -0.07 -0.08 0.05 -0.04 3.06 2.91 1ajbB1 PHE 211 HD2 -0.10 0.05 -0.18 -0.04 7.28 7.01 1ajbB1 PHE 211 HE2 -0.17 0.03 -0.14 -0.04 7.38 7.06 1ajbB1 PHE 211 HZ -0.16 0.07 -0.14 -0.04 7.32 7.04 1ajbB1 ALA 212 H 0.08 0.53 -0.29 -0.55 8.40 8.17 1ajbB1 ALA 212 HA 0.04 0.05 0.71 -0.75 4.34 4.39 1ajbB1 ALA 212 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1ajbB1 GLU 213 H -0.01 0.43 -0.16 -0.55 8.60 8.31 1ajbB1 GLU 213 HA -0.00 0.02 0.44 -0.75 4.29 4.00 1ajbB1 GLU 213 HB2 -0.03 0.10 0.24 -0.04 2.09 2.36 1ajbB1 GLU 213 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 1ajbB1 GLU 213 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1ajbB1 GLU 213 HG3 -0.01 0.06 0.14 -0.04 2.34 2.49 1ajbB1 THR 214 H -0.00 0.10 0.21 -0.55 8.28 8.04 1ajbB1 THR 214 HA 0.01 0.36 0.78 -0.75 4.39 4.78 1ajbB1 THR 214 HB 0.01 0.04 -0.07 -0.04 4.32 4.26 1ajbB1 THR 214 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 1ajbB1 ALA 215 H 0.04 0.66 0.17 -0.55 8.40 8.72 1ajbB1 ALA 215 HA 0.02 -0.08 0.53 -0.75 4.34 4.06 1ajbB1 ALA 215 HB3 0.08 0.05 -0.01 -0.04 1.41 1.49 1ajbB1 THR 216 H 0.02 0.03 0.22 -0.55 8.28 8.00 1ajbB1 THR 216 HA 0.02 0.18 0.64 -0.75 4.39 4.48 1ajbB1 THR 216 HB 0.01 0.06 0.10 -0.04 4.32 4.45 1ajbB1 THR 216 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 1ajbB1 ALA 217 H 0.04 0.17 -0.08 -0.55 8.40 7.98 1ajbB1 ALA 217 HA 0.01 0.21 0.63 -0.75 4.34 4.44 1ajbB1 ALA 217 HB3 0.01 -0.01 -0.18 -0.04 1.41 1.20 1ajbB1 GLY 218 H -0.01 0.17 0.09 -0.55 8.43 8.13 1ajbB1 GLY 218 HA2 -0.02 0.13 0.34 -0.51 4.01 3.95 1ajbB1 GLY 218 HA3 0.05 0.10 0.35 -0.51 4.01 4.00 1ajbB1 GLU 219 H -0.23 0.21 0.12 -0.55 8.60 8.16 1ajbB1 GLU 219 HA -0.30 0.09 0.27 -0.75 4.29 3.60 1ajbB1 GLU 219 HB2 -1.10 0.04 0.09 -0.04 2.09 1.08 1ajbB1 GLU 219 HB3 -0.76 0.06 0.16 -0.04 1.99 1.40 1ajbB1 GLU 219 HG2 -0.25 -0.05 0.07 -0.04 2.34 2.07 1ajbB1 GLU 219 HG3 -0.31 0.07 0.05 -0.04 2.34 2.10 1ajbB1 TRP 220 H 0.06 0.02 -0.71 -0.55 7.97 6.80 1ajbB1 TRP 220 HA 0.01 0.25 0.85 -0.75 4.62 4.97 1ajbB1 TRP 220 HB2 0.00 -0.05 -0.02 -0.04 3.23 3.13 1ajbB1 TRP 220 HB3 0.00 -0.06 0.14 -0.04 3.23 3.27 1ajbB1 TRP 220 HD1 0.02 -0.04 0.01 -0.04 7.22 7.17 1ajbB1 TRP 220 HE1 0.02 0.04 -0.06 -0.04 10.20 10.16 1ajbB1 TRP 220 HE3 0.01 -0.08 -0.08 -0.04 7.59 7.40 1ajbB1 TRP 220 HZ2 0.03 0.07 -0.06 -0.04 7.44 7.44 1ajbB1 TRP 220 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.09 1ajbB1 TRP 220 HH2 0.03 0.07 -0.03 -0.04 7.19 7.22 1ajbB1 GLN 221 H 0.02 0.39 -0.20 -0.55 8.47 8.14 1ajbB1 GLN 221 HA 0.07 -0.03 0.26 -0.75 4.36 3.91 1ajbB1 GLN 221 HB2 0.02 -0.10 -0.22 -0.04 2.15 1.80 1ajbB1 GLN 221 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 1ajbB1 GLN 221 HG2 0.02 -0.02 -0.24 -0.04 2.40 2.12 1ajbB1 GLN 221 HG3 0.02 0.05 -0.18 -0.04 2.39 2.23 1ajbB1 GLN 221 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1ajbB1 GLN 221 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1ajbB1 GLY 222 H 0.04 0.60 0.21 -0.55 8.43 8.73 1ajbB1 GLY 222 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 1ajbB1 GLY 222 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 1ajbB1 LYS 223 H 0.10 0.50 -0.69 -0.55 8.42 7.78 1ajbB1 LYS 223 HA 0.06 0.04 0.74 -0.75 4.32 4.41 1ajbB1 LYS 223 HB2 0.19 0.28 0.09 -0.04 1.87 2.39 1ajbB1 LYS 223 HB3 0.10 -0.02 0.03 -0.04 1.79 1.86 1ajbB1 LYS 223 HG2 0.23 0.02 -0.02 -0.04 1.46 1.64 1ajbB1 LYS 223 HG3 0.10 -0.08 0.04 -0.04 1.46 1.48 1ajbB1 LYS 223 HD2 0.12 0.16 -0.06 -0.04 1.69 1.86 1ajbB1 LYS 223 HD3 0.12 0.00 -0.02 -0.04 1.68 1.74 1ajbB1 LYS 223 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.94 1ajbB1 LYS 223 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.94 1ajbB1 THR 224 H 0.03 0.06 0.18 -0.55 8.28 8.01 1ajbB1 THR 224 HA 0.01 0.20 0.61 -0.75 4.39 4.46 1ajbB1 THR 224 HB 0.02 0.18 0.12 -0.04 4.32 4.61 1ajbB1 THR 224 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1ajbB1 LEU 225 H -0.03 0.70 0.21 -0.55 8.37 8.70 1ajbB1 LEU 225 HA -0.10 0.04 0.40 -0.75 4.35 3.94 1ajbB1 LEU 225 HB2 -0.20 0.07 0.19 -0.04 1.64 1.67 1ajbB1 LEU 225 HB3 -0.40 0.00 -0.01 -0.04 1.64 1.20 1ajbB1 LEU 225 HG -0.25 0.01 -0.09 -0.04 1.64 1.26 1ajbB1 LEU 225 HD13 -0.07 0.03 -0.14 -0.04 0.93 0.70 1ajbB1 LEU 225 HD23 -0.26 -0.03 -0.04 -0.04 0.89 0.51 1ajbB1 ARG 226 H 0.08 0.51 -0.03 -0.55 8.46 8.46 1ajbB1 ARG 226 HA 0.15 0.08 0.43 -0.75 4.34 4.24 1ajbB1 ARG 226 HB2 0.09 0.04 0.04 -0.04 1.90 2.04 1ajbB1 ARG 226 HB3 0.03 -0.06 0.06 -0.04 1.80 1.80 1ajbB1 ARG 226 HG2 -0.02 0.02 -0.25 -0.04 1.67 1.38 1ajbB1 ARG 226 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 1ajbB1 ARG 226 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1ajbB1 ARG 226 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 1ajbB1 GLU 227 H 0.02 0.05 -0.14 -0.55 8.60 7.99 1ajbB1 GLU 227 HA 0.01 0.05 0.38 -0.75 4.29 3.97 1ajbB1 GLU 227 HB2 0.03 0.07 0.20 -0.04 2.09 2.35 1ajbB1 GLU 227 HB3 0.04 0.06 0.04 -0.04 1.99 2.10 1ajbB1 GLU 227 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 1ajbB1 GLU 227 HG3 0.02 -0.06 0.12 -0.04 2.34 2.38 1ajbB1 GLN 228 H -0.05 0.60 -0.21 -0.55 8.47 8.27 1ajbB1 GLN 228 HA -0.35 0.01 0.31 -0.75 4.36 3.58 1ajbB1 GLN 228 HB2 -0.14 0.00 0.02 -0.04 2.15 2.00 1ajbB1 GLN 228 HB3 -0.19 0.08 0.12 -0.04 2.02 1.98 1ajbB1 GLN 228 HG2 -0.63 0.08 -0.31 -0.04 2.40 1.50 1ajbB1 GLN 228 HG3 -1.56 -0.02 -0.01 -0.04 2.39 0.76 1ajbB1 GLN 228 HE21 0.01 -0.10 -0.05 -0.04 6.97 6.79 1ajbB1 GLN 228 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.55 1ajbB1 ALA 229 H -0.10 0.47 -0.22 -0.55 8.40 8.00 1ajbB1 ALA 229 HA -0.17 0.04 0.35 -0.75 4.34 3.81 1ajbB1 ALA 229 HB3 -0.15 0.02 0.10 -0.04 1.41 1.33 1ajbB1 GLU 230 H -0.04 0.43 -0.13 -0.55 8.60 8.31 1ajbB1 GLU 230 HA 0.03 0.15 0.39 -0.75 4.29 4.10 1ajbB1 GLU 230 HB2 -0.00 0.09 0.24 -0.04 2.09 2.37 1ajbB1 GLU 230 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1ajbB1 GLU 230 HG2 -0.01 0.03 0.04 -0.04 2.34 2.35 1ajbB1 GLU 230 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 1ajbB1 ALA 231 H -0.03 0.61 0.02 -0.55 8.40 8.45 1ajbB1 ALA 231 HA 0.06 -0.02 0.32 -0.75 4.34 3.94 1ajbB1 ALA 231 HB3 0.10 -0.01 0.09 -0.04 1.41 1.54 1ajbB1 ARG 232 H -0.12 0.52 -0.20 -0.55 8.46 8.11 1ajbB1 ARG 232 HA 0.04 -0.02 0.29 -0.75 4.34 3.90 1ajbB1 ARG 232 HB2 0.00 0.04 0.09 -0.04 1.90 1.99 1ajbB1 ARG 232 HB3 -0.04 0.00 0.08 -0.04 1.80 1.80 1ajbB1 ARG 232 HG2 -0.49 -0.07 -0.00 -0.04 1.67 1.06 1ajbB1 ARG 232 HG3 -0.83 0.18 0.09 -0.04 1.67 1.08 1ajbB1 ARG 232 HD2 -1.63 -0.15 -0.08 -0.04 3.22 1.31 1ajbB1 ARG 232 HD3 -0.44 -0.02 -0.13 -0.04 3.22 2.59 1ajbB1 GLY 233 H 0.05 0.30 -0.40 -0.55 8.43 7.83 1ajbB1 GLY 233 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 1ajbB1 GLY 233 HA3 -0.05 0.15 0.76 -0.51 4.01 4.35 1ajbB1 TYR 234 H 0.24 0.42 0.11 -0.55 8.29 8.50 1ajbB1 TYR 234 HA -0.04 0.27 0.59 -0.75 4.56 4.63 1ajbB1 TYR 234 HB2 -0.06 -0.10 -0.10 -0.04 3.06 2.75 1ajbB1 TYR 234 HB3 -0.06 -0.04 -0.17 -0.04 2.98 2.66 1ajbB1 TYR 234 HD2 -0.07 0.09 -0.18 -0.04 7.15 6.94 1ajbB1 TYR 234 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.68 1ajbB1 GLN 235 H 0.05 0.70 0.20 -0.55 8.47 8.87 1ajbB1 GLN 235 HA 0.01 0.10 0.94 -0.75 4.36 4.66 1ajbB1 GLN 235 HB2 -0.01 -0.05 0.01 -0.04 2.15 2.07 1ajbB1 GLN 235 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1ajbB1 GLN 235 HG2 -0.01 0.11 -0.20 -0.04 2.40 2.26 1ajbB1 GLN 235 HG3 -0.00 -0.12 0.01 -0.04 2.39 2.23 1ajbB1 GLN 235 HE21 -0.01 -0.10 0.05 -0.04 6.97 6.88 1ajbB1 GLN 235 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1ajbB1 LEU 236 H -0.02 0.18 0.06 -0.55 8.37 8.04 1ajbB1 LEU 236 HA -0.11 0.35 0.84 -0.75 4.35 4.68 1ajbB1 LEU 236 HB2 -0.06 0.02 0.10 -0.04 1.64 1.66 1ajbB1 LEU 236 HB3 -0.11 -0.08 -0.08 -0.04 1.64 1.33 1ajbB1 LEU 236 HG -0.22 -0.01 0.01 -0.04 1.64 1.39 1ajbB1 LEU 236 HD13 -0.09 0.03 -0.19 -0.04 0.93 0.64 1ajbB1 LEU 236 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1ajbB1 VAL 237 H -0.19 0.57 0.44 -0.55 8.24 8.51 1ajbB1 VAL 237 HA -0.06 0.04 0.65 -0.75 4.13 4.01 1ajbB1 VAL 237 HB -0.08 0.08 -0.08 -0.04 2.12 2.00 1ajbB1 VAL 237 HG13 0.07 -0.06 -0.15 -0.04 0.97 0.79 1ajbB1 VAL 237 HG23 -0.01 0.05 -0.30 -0.04 0.95 0.65 1ajbB1 SER 238 H -0.03 0.05 0.17 -0.55 8.46 8.11 1ajbB1 SER 238 HA -0.31 0.22 0.87 -0.75 4.49 4.51 1ajbB1 SER 238 HB2 -0.05 0.02 0.15 -0.04 3.95 4.02 1ajbB1 SER 238 HB3 -0.12 0.04 -0.07 -0.04 3.93 3.73 1ajbB1 ASP 239 H 0.15 0.10 0.21 -0.55 8.40 8.31 1ajbB1 ASP 239 HA 0.27 0.32 0.74 -0.75 4.63 5.20 1ajbB1 ASP 239 HB2 0.05 -0.01 0.26 -0.04 2.71 2.97 1ajbB1 ASP 239 HB3 0.07 0.14 0.05 -0.04 2.70 2.93 1ajbB1 ALA 240 H 0.01 0.75 0.30 -0.55 8.40 8.92 1ajbB1 ALA 240 HA -0.09 0.05 0.23 -0.75 4.34 3.77 1ajbB1 ALA 240 HB3 -0.08 0.02 -0.08 -0.04 1.41 1.23 1ajbB1 ALA 241 H 0.01 0.09 -0.06 -0.55 8.40 7.90 1ajbB1 ALA 241 HA -0.00 0.13 0.31 -0.75 4.34 4.02 1ajbB1 ALA 241 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1ajbB1 SER 242 H 0.04 0.01 -0.14 -0.55 8.46 7.82 1ajbB1 SER 242 HA 0.02 0.11 0.39 -0.75 4.49 4.25 1ajbB1 SER 242 HB2 0.02 0.11 0.09 -0.04 3.95 4.12 1ajbB1 SER 242 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 1ajbB1 LEU 243 H 0.10 0.30 -0.27 -0.55 8.37 7.95 1ajbB1 LEU 243 HA 0.07 0.02 0.23 -0.75 4.35 3.93 1ajbB1 LEU 243 HB2 0.25 -0.08 0.03 -0.04 1.64 1.80 1ajbB1 LEU 243 HB3 0.02 0.13 0.13 -0.04 1.64 1.88 1ajbB1 LEU 243 HG 0.00 0.06 -0.19 -0.04 1.64 1.47 1ajbB1 LEU 243 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1ajbB1 LEU 243 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.72 1ajbB1 ASN 244 H 0.01 0.42 -0.11 -0.55 8.53 8.30 1ajbB1 ASN 244 HA -0.01 0.05 0.30 -0.75 4.76 4.34 1ajbB1 ASN 244 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 1ajbB1 ASN 244 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.70 1ajbB1 ASN 244 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 1ajbB1 ASN 244 HD22 -0.02 0.07 0.02 -0.04 7.74 7.76 1ajbB1 SER 245 H 0.01 0.34 -0.21 -0.55 8.46 8.05 1ajbB1 SER 245 HA -0.00 0.08 0.66 -0.75 4.49 4.48 1ajbB1 SER 245 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1ajbB1 SER 245 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 1ajbB1 VAL 246 H 0.00 0.39 -0.28 -0.55 8.24 7.81 1ajbB1 VAL 246 HA -0.01 -0.09 0.39 -0.75 4.13 3.67 1ajbB1 VAL 246 HB -0.00 0.21 0.18 -0.04 2.12 2.48 1ajbB1 VAL 246 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 1ajbB1 VAL 246 HG23 0.00 0.01 -0.00 -0.04 0.95 0.93 1ajbB1 THR 247 H -0.01 0.02 0.27 -0.55 8.28 8.01 1ajbB1 THR 247 HA -0.02 0.25 0.94 -0.75 4.39 4.82 1ajbB1 THR 247 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 1ajbB1 THR 247 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1ajbB1 GLU 248 H -0.02 0.09 0.16 -0.55 8.60 8.29 1ajbB1 GLU 248 HA -0.02 0.28 1.02 -0.75 4.29 4.82 1ajbB1 GLU 248 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 1ajbB1 GLU 248 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.90 1ajbB1 GLU 248 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1ajbB1 GLU 248 HG3 -0.01 0.10 -0.07 -0.04 2.34 2.31 1ajbB1 ALA 249 H -0.03 0.34 0.03 -0.55 8.40 8.19 1ajbB1 ALA 249 HA -0.03 0.29 0.64 -0.75 4.34 4.49 1ajbB1 ALA 249 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1ajbB1 ASN 250 H -0.05 0.74 0.17 -0.55 8.53 8.84 1ajbB1 ASN 250 HA -0.03 0.13 0.54 -0.75 4.76 4.65 1ajbB1 ASN 250 HB2 -0.02 -0.17 0.16 -0.04 2.88 2.81 1ajbB1 ASN 250 HB3 -0.02 0.16 0.10 -0.04 2.79 2.99 1ajbB1 ASN 250 HD21 -0.02 -0.00 -0.12 -0.04 7.03 6.84 1ajbB1 ASN 250 HD22 -0.02 0.09 -0.12 -0.04 7.74 7.65 1ajbB1 GLN 251 H -0.02 0.16 0.12 -0.55 8.47 8.18 1ajbB1 GLN 251 HA -0.07 0.20 0.22 -0.75 4.36 3.96 1ajbB1 GLN 251 HB2 -0.02 -0.06 0.15 -0.04 2.15 2.19 1ajbB1 GLN 251 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1ajbB1 GLN 251 HG2 -0.01 -0.08 0.07 -0.04 2.40 2.34 1ajbB1 GLN 251 HG3 -0.00 0.06 0.06 -0.04 2.39 2.47 1ajbB1 GLN 251 HE21 -0.02 0.61 -0.04 -0.04 6.97 7.48 1ajbB1 GLN 251 HE22 -0.01 -0.25 -0.19 -0.04 7.69 7.20 1ajbB1 GLN 252 H -0.04 0.03 -0.20 -0.55 8.47 7.71 1ajbB1 GLN 252 HA -0.09 0.37 1.10 -0.75 4.36 4.99 1ajbB1 GLN 252 HB2 -0.03 -0.10 0.04 -0.04 2.15 2.02 1ajbB1 GLN 252 HB3 -0.03 -0.03 0.17 -0.04 2.02 2.09 1ajbB1 GLN 252 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 1ajbB1 GLN 252 HG3 -0.01 -0.09 0.07 -0.04 2.39 2.31 1ajbB1 GLN 252 HE21 -0.03 0.07 0.10 -0.04 6.97 7.07 1ajbB1 GLN 252 HE22 -0.03 -0.07 0.21 -0.04 7.69 7.75 1ajbB1 LYS 253 H -0.10 0.37 -0.49 -0.55 8.42 7.65 1ajbB1 LYS 253 HA -0.08 0.30 0.52 -0.75 4.32 4.31 1ajbB1 LYS 253 HB2 -0.04 -0.14 -0.31 -0.04 1.87 1.34 1ajbB1 LYS 253 HB3 -0.04 -0.11 0.11 -0.04 1.79 1.70 1ajbB1 LYS 253 HG2 -0.03 0.06 0.08 -0.04 1.46 1.53 1ajbB1 LYS 253 HG3 -0.03 0.09 0.07 -0.04 1.46 1.55 1ajbB1 LYS 253 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1ajbB1 LYS 253 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1ajbB1 LYS 253 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1ajbB1 LYS 253 HE3 -0.02 -0.05 -0.09 -0.04 2.99 2.79 1ajbB1 PRO 254 HA -0.08 0.04 0.90 -0.51 4.44 4.80 1ajbB1 PRO 254 HB2 -0.18 0.11 -0.01 -0.04 2.28 2.15 1ajbB1 PRO 254 HB3 -0.21 0.07 -0.03 -0.04 2.02 1.81 1ajbB1 PRO 254 HG2 -1.53 -0.14 -0.04 -0.04 2.03 0.28 1ajbB1 PRO 254 HG3 -0.86 0.09 -0.07 -0.04 2.03 1.16 1ajbB1 PRO 254 HD2 -0.32 0.35 -0.15 -0.04 3.68 3.52 1ajbB1 PRO 254 HD3 -0.26 0.08 -0.19 -0.04 3.65 3.24 1ajbB1 LEU 255 H 0.00 0.57 0.45 -0.55 8.37 8.84 1ajbB1 LEU 255 HA 0.03 0.22 0.91 -0.75 4.35 4.76 1ajbB1 LEU 255 HB2 -0.01 0.07 0.18 -0.04 1.64 1.85 1ajbB1 LEU 255 HB3 0.00 -0.01 0.29 -0.04 1.64 1.88 1ajbB1 LEU 255 HG -0.00 -0.10 -0.24 -0.04 1.64 1.26 1ajbB1 LEU 255 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.86 1ajbB1 LEU 255 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1ajbB1 LEU 256 H 0.00 0.74 0.33 -0.55 8.37 8.89 1ajbB1 LEU 256 HA -0.06 0.23 0.84 -0.75 4.35 4.60 1ajbB1 LEU 256 HB2 -0.04 0.11 -0.19 -0.04 1.64 1.48 1ajbB1 LEU 256 HB3 -0.10 -0.01 0.05 -0.04 1.64 1.54 1ajbB1 LEU 256 HG -0.38 -0.11 -0.21 -0.04 1.64 0.90 1ajbB1 LEU 256 HD13 -0.21 0.01 -0.12 -0.04 0.93 0.57 1ajbB1 LEU 256 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 1ajbB1 GLY 257 H -0.15 0.64 0.36 -0.55 8.43 8.72 1ajbB1 GLY 257 HA2 -0.44 0.23 1.08 -0.51 4.01 4.37 1ajbB1 GLY 257 HA3 -0.49 -0.07 0.38 -0.51 4.01 3.31 1ajbB1 LEU 258 H -0.57 0.60 0.26 -0.55 8.37 8.12 1ajbB1 LEU 258 HA -0.36 0.28 0.91 -0.75 4.35 4.43 1ajbB1 LEU 258 HB2 -0.35 0.02 0.20 -0.04 1.64 1.48 1ajbB1 LEU 258 HB3 -0.30 -0.15 0.02 -0.04 1.64 1.18 1ajbB1 LEU 258 HG -0.51 0.04 -0.37 -0.04 1.64 0.76 1ajbB1 LEU 258 HD13 -0.74 -0.01 -0.07 -0.04 0.93 0.07 1ajbB1 LEU 258 HD23 -0.62 0.00 -0.28 -0.04 0.89 -0.05 1ajbB1 PHE 259 H -0.22 0.58 0.17 -0.55 8.34 8.32 1ajbB1 PHE 259 HA -0.04 0.29 0.58 -0.75 4.62 4.69 1ajbB1 PHE 259 HB2 -0.03 -0.04 -0.03 -0.04 3.15 3.01 1ajbB1 PHE 259 HB3 -0.03 -0.00 0.10 -0.04 3.06 3.09 1ajbB1 PHE 259 HD2 -0.04 0.05 -0.26 -0.04 7.28 6.99 1ajbB1 PHE 259 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.15 1ajbB1 PHE 259 HZ -0.04 0.06 -0.10 -0.04 7.32 7.19 1ajbB1 ALA 260 H -0.00 0.22 -0.07 -0.55 8.40 8.00 1ajbB1 ALA 260 HA 0.04 0.19 0.61 -0.75 4.34 4.43 1ajbB1 ALA 260 HB3 0.05 0.02 -0.27 -0.04 1.41 1.17 1ajbB1 ASP 261 H 0.02 0.25 0.12 -0.55 8.40 8.24 1ajbB1 ASP 261 HA 0.02 0.02 0.62 -0.75 4.63 4.54 1ajbB1 ASP 261 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 1ajbB1 ASP 261 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 1ajbB1 GLY 262 H 0.04 0.17 -0.12 -0.55 8.43 7.97 1ajbB1 GLY 262 HA2 0.07 0.12 0.81 -0.51 4.01 4.50 1ajbB1 GLY 262 HA3 0.05 0.06 0.39 -0.51 4.01 4.00 1ajbB1 ASN 263 H 0.05 0.16 0.12 -0.55 8.53 8.31 1ajbB1 ASN 263 HA 0.05 -0.00 0.39 -0.75 4.76 4.44 1ajbB1 ASN 263 HB2 0.04 0.05 0.09 -0.04 2.88 3.01 1ajbB1 ASN 263 HB3 0.04 0.16 0.10 -0.04 2.79 3.04 1ajbB1 ASN 263 HD21 0.06 0.01 0.03 -0.04 7.03 7.09 1ajbB1 ASN 263 HD22 0.04 0.09 0.05 -0.04 7.74 7.89 1ajbB1 MET 264 H 0.04 0.58 0.25 -0.55 8.47 8.79 1ajbB1 MET 264 HA 0.04 0.10 0.46 -0.75 4.52 4.36 1ajbB1 MET 264 HB2 0.02 -0.07 0.21 -0.04 2.15 2.26 1ajbB1 MET 264 HB3 0.01 0.13 0.08 -0.04 2.03 2.21 1ajbB1 MET 264 HG2 0.10 0.06 -0.15 -0.04 2.63 2.59 1ajbB1 MET 264 HG3 0.07 -0.13 -0.09 -0.04 2.56 2.37 1ajbB1 MET 264 HE3 -0.08 0.03 -0.04 -0.04 2.10 1.97 1ajbB1 PRO 265 HA 0.02 -0.01 0.33 -0.51 4.44 4.26 1ajbB1 PRO 265 HB2 0.01 0.01 -0.08 -0.04 2.28 2.18 1ajbB1 PRO 265 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1ajbB1 PRO 265 HG2 0.01 0.24 0.19 -0.04 2.03 2.43 1ajbB1 PRO 265 HG3 0.02 0.00 0.14 -0.04 2.03 2.14 1ajbB1 PRO 265 HD2 -0.00 0.12 0.16 -0.04 3.68 3.92 1ajbB1 PRO 265 HD3 0.02 0.10 0.25 -0.04 3.65 3.98 1ajbB1 VAL 266 H 0.01 0.10 0.13 -0.55 8.24 7.94 1ajbB1 VAL 266 HA -0.03 0.07 0.70 -0.75 4.13 4.12 1ajbB1 VAL 266 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1ajbB1 VAL 266 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.94 1ajbB1 VAL 266 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 1ajbB1 ARG 267 H -0.08 0.06 0.13 -0.55 8.46 8.02 1ajbB1 ARG 267 HA 0.03 0.11 0.49 -0.75 4.34 4.21 1ajbB1 ARG 267 HB2 -0.17 -0.03 0.12 -0.04 1.90 1.78 1ajbB1 ARG 267 HB3 -0.40 -0.10 0.06 -0.04 1.80 1.33 1ajbB1 ARG 267 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.56 1ajbB1 ARG 267 HG3 -0.06 0.02 0.05 -0.04 1.67 1.64 1ajbB1 ARG 267 HD2 -0.30 -0.06 0.05 -0.04 3.22 2.87 1ajbB1 ARG 267 HD3 -0.82 -0.02 0.04 -0.04 3.22 2.38 1ajbB1 TRP 268 H 0.06 0.05 -0.01 -0.55 7.97 7.53 1ajbB1 TRP 268 HA -0.00 0.30 1.10 -0.75 4.62 5.26 1ajbB1 TRP 268 HB2 -0.03 -0.02 -0.04 -0.04 3.23 3.10 1ajbB1 TRP 268 HB3 -0.03 0.07 -0.15 -0.04 3.23 3.09 1ajbB1 TRP 268 HD1 0.01 0.17 -0.38 -0.04 7.22 6.97 1ajbB1 TRP 268 HE1 0.03 0.04 -0.09 -0.04 10.20 10.14 1ajbB1 TRP 268 HE3 -0.13 0.02 -0.01 -0.04 7.59 7.43 1ajbB1 TRP 268 HZ2 0.09 0.05 -0.05 -0.04 7.44 7.49 1ajbB1 TRP 268 HZ3 -0.05 -0.02 -0.12 -0.04 7.13 6.90 1ajbB1 TRP 268 HH2 0.24 0.05 -0.06 -0.04 7.19 7.38 1ajbB1 LEU 269 H 0.13 0.82 0.28 -0.55 8.37 9.06 1ajbB1 LEU 269 HA 0.08 0.11 0.87 -0.75 4.35 4.66 1ajbB1 LEU 269 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 1ajbB1 LEU 269 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 1ajbB1 LEU 269 HG 0.08 -0.02 -0.26 -0.04 1.64 1.40 1ajbB1 LEU 269 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1ajbB1 LEU 269 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1ajbB1 GLY 270 H 0.03 0.41 0.23 -0.55 8.43 8.55 1ajbB1 GLY 270 HA2 0.01 0.17 0.43 -0.51 4.01 4.10 1ajbB1 GLY 270 HA3 0.02 -0.05 0.32 -0.51 4.01 3.78 1ajbB1 PRO 271 HA 0.01 0.05 0.74 -0.51 4.44 4.73 1ajbB1 PRO 271 HB2 0.01 0.19 0.06 -0.04 2.28 2.50 1ajbB1 PRO 271 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1ajbB1 PRO 271 HG2 0.02 0.03 0.01 -0.04 2.03 2.06 1ajbB1 PRO 271 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1ajbB1 PRO 271 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1ajbB1 PRO 271 HD3 0.01 0.16 0.12 -0.04 3.65 3.89 1ajbB1 LYS 272 H 0.00 0.07 0.16 -0.55 8.42 8.09 1ajbB1 LYS 272 HA -0.03 0.07 0.59 -0.75 4.32 4.19 1ajbB1 LYS 272 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.87 1ajbB1 LYS 272 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.80 1ajbB1 LYS 272 HG2 -0.03 0.32 -0.01 -0.04 1.46 1.70 1ajbB1 LYS 272 HG3 -0.08 0.16 0.15 -0.04 1.46 1.65 1ajbB1 LYS 272 HD2 -0.01 -0.12 0.04 -0.04 1.69 1.56 1ajbB1 LYS 272 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 1ajbB1 LYS 272 HE2 -0.03 -0.03 0.09 -0.04 2.99 2.98 1ajbB1 LYS 272 HE3 -0.02 -0.09 0.04 -0.04 2.99 2.88 1ajbB1 ALA 273 H -0.07 0.67 0.35 -0.55 8.40 8.80 1ajbB1 ALA 273 HA 0.05 0.07 0.52 -0.75 4.34 4.23 1ajbB1 ALA 273 HB3 0.10 -0.05 -0.13 -0.04 1.41 1.29 1ajbB1 THR 274 H 0.06 0.40 0.38 -0.55 8.28 8.57 1ajbB1 THR 274 HA 0.06 0.26 1.08 -0.75 4.39 5.03 1ajbB1 THR 274 HB 0.07 -0.01 0.08 -0.04 4.32 4.42 1ajbB1 THR 274 HG23 0.04 0.04 -0.17 -0.04 1.22 1.08 1ajbB1 TYR 275 H 0.16 0.16 0.16 -0.55 8.29 8.22 1ajbB1 TYR 275 HA -0.06 0.32 0.49 -0.75 4.56 4.56 1ajbB1 TYR 275 HB2 -0.06 0.03 0.12 -0.04 3.06 3.11 1ajbB1 TYR 275 HB3 -0.05 -0.03 0.19 -0.04 2.98 3.05 1ajbB1 TYR 275 HD2 -0.11 0.06 -0.05 -0.04 7.15 7.01 1ajbB1 TYR 275 HE2 -0.12 -0.01 0.03 -0.04 6.85 6.71 1ajbB1 HIS 276 H -0.42 0.26 0.32 -0.55 8.41 8.02 1ajbB1 HIS 276 HA -0.22 -0.00 0.38 -0.75 4.63 4.03 1ajbB1 HIS 276 HB2 -0.29 0.19 -0.09 -0.04 3.26 3.04 1ajbB1 HIS 276 HB3 -0.17 -0.07 0.27 -0.04 3.20 3.18 1ajbB1 HIS 276 HD2 -0.15 0.02 -0.03 -0.04 6.97 6.76 1ajbB1 HIS 276 HE1 -0.15 -0.03 -0.05 -0.04 7.75 7.47 1ajbB1 GLY 277 H 0.02 0.38 -0.05 -0.55 8.43 8.23 1ajbB1 GLY 277 HA2 0.04 0.08 0.15 -0.51 4.01 3.77 1ajbB1 GLY 277 HA3 0.04 0.19 0.35 -0.51 4.01 4.08 1ajbB1 ASN 278 H 0.03 0.00 -0.32 -0.55 8.53 7.69 1ajbB1 ASN 278 HA 0.02 0.06 0.36 -0.75 4.76 4.45 1ajbB1 ASN 278 HB2 0.01 0.15 0.01 -0.04 2.88 3.01 1ajbB1 ASN 278 HB3 0.02 -0.15 -0.12 -0.04 2.79 2.50 1ajbB1 ASN 278 HD21 -0.01 0.40 -0.11 -0.04 7.03 7.27 1ajbB1 ASN 278 HD22 -0.01 0.52 -0.02 -0.04 7.74 8.20 1ajbB1 ILE 279 H -0.01 0.16 -0.26 -0.55 8.25 7.59 1ajbB1 ILE 279 HA -0.03 0.12 0.60 -0.75 4.18 4.12 1ajbB1 ILE 279 HB -0.10 0.03 0.13 -0.04 1.89 1.92 1ajbB1 ILE 279 HG12 -0.09 0.01 -0.07 -0.04 1.49 1.30 1ajbB1 ILE 279 HG13 -0.06 -0.06 -0.17 -0.04 1.21 0.87 1ajbB1 ILE 279 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.70 1ajbB1 ILE 279 HD13 -0.28 -0.01 -0.02 -0.04 0.88 0.52 1ajbB1 ASP 280 H 0.01 0.43 0.06 -0.55 8.40 8.35 1ajbB1 ASP 280 HA 0.01 0.14 0.75 -0.75 4.63 4.77 1ajbB1 ASP 280 HB2 0.04 0.08 0.01 -0.04 2.71 2.81 1ajbB1 ASP 280 HB3 0.04 -0.06 0.03 -0.04 2.70 2.66 1ajbB1 LYS 281 H 0.02 0.50 -0.00 -0.55 8.42 8.38 1ajbB1 LYS 281 HA 0.02 0.17 1.00 -0.75 4.32 4.75 1ajbB1 LYS 281 HB2 0.03 0.07 0.12 -0.04 1.87 2.04 1ajbB1 LYS 281 HB3 0.02 -0.03 0.15 -0.04 1.79 1.88 1ajbB1 LYS 281 HG2 0.03 0.07 -0.33 -0.04 1.46 1.19 1ajbB1 LYS 281 HG3 0.03 -0.07 -0.08 -0.04 1.46 1.30 1ajbB1 LYS 281 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.59 1ajbB1 LYS 281 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1ajbB1 LYS 281 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 1ajbB1 LYS 281 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 1ajbB1 PRO 282 HA 0.01 0.03 0.52 -0.51 4.44 4.49 1ajbB1 PRO 282 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1ajbB1 PRO 282 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1ajbB1 PRO 282 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1ajbB1 PRO 282 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1ajbB1 PRO 282 HD2 0.01 0.06 0.20 -0.04 3.68 3.92 1ajbB1 PRO 282 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1ajbB1 ALA 283 H 0.01 0.04 0.12 -0.55 8.40 8.03 1ajbB1 ALA 283 HA 0.03 0.26 0.49 -0.75 4.34 4.37 1ajbB1 ALA 283 HB3 0.02 -0.03 -0.11 -0.04 1.41 1.24 1ajbB1 VAL 284 H 0.05 0.42 0.48 -0.55 8.24 8.65 1ajbB1 VAL 284 HA 0.02 0.17 0.87 -0.75 4.13 4.43 1ajbB1 VAL 284 HB 0.04 -0.07 0.11 -0.04 2.12 2.16 1ajbB1 VAL 284 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.76 1ajbB1 VAL 284 HG23 0.03 0.05 -0.04 -0.04 0.95 0.94 1ajbB1 THR 285 H 0.01 0.29 0.20 -0.55 8.28 8.23 1ajbB1 THR 285 HA 0.11 0.15 0.82 -0.75 4.39 4.72 1ajbB1 THR 285 HB -0.03 -0.00 0.08 -0.04 4.32 4.32 1ajbB1 THR 285 HG23 -0.06 0.07 0.05 -0.04 1.22 1.23 1ajbB1 CYS 286 H 0.01 0.12 0.09 -0.55 8.50 8.16 1ajbB1 CYS 286 HA -0.09 0.15 0.60 -0.75 4.58 4.48 1ajbB1 CYS 286 HB2 -0.73 0.01 0.05 -0.04 2.97 2.26 1ajbB1 CYS 286 HB3 -0.19 0.00 0.01 -0.04 2.97 2.75 1ajbB1 THR 287 H -0.08 0.56 0.33 -0.55 8.28 8.53 1ajbB1 THR 287 HA -0.13 0.18 0.73 -0.75 4.39 4.41 1ajbB1 THR 287 HB -0.02 -0.09 0.09 -0.04 4.32 4.26 1ajbB1 THR 287 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1ajbB1 PRO 288 HA 0.25 0.09 0.68 -0.51 4.44 4.95 1ajbB1 PRO 288 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 1ajbB1 PRO 288 HB3 0.13 0.02 0.08 -0.04 2.02 2.21 1ajbB1 PRO 288 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1ajbB1 PRO 288 HG3 -0.09 0.03 0.03 -0.04 2.03 1.95 1ajbB1 PRO 288 HD2 -0.05 0.10 0.21 -0.04 3.68 3.90 1ajbB1 PRO 288 HD3 -0.17 0.22 0.20 -0.04 3.65 3.86 1ajbB1 ASN 289 H 0.18 0.74 0.38 -0.55 8.53 9.29 1ajbB1 ASN 289 HA 0.06 0.07 0.40 -0.75 4.76 4.54 1ajbB1 ASN 289 HB2 0.09 0.03 -0.14 -0.04 2.88 2.83 1ajbB1 ASN 289 HB3 0.07 -0.03 0.19 -0.04 2.79 2.98 1ajbB1 ASN 289 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.86 1ajbB1 ASN 289 HD22 0.04 0.47 -0.00 -0.04 7.74 8.20 1ajbB1 PRO 290 HA 0.02 0.08 0.41 -0.51 4.44 4.45 1ajbB1 PRO 290 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.24 1ajbB1 PRO 290 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1ajbB1 PRO 290 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1ajbB1 PRO 290 HG3 0.02 0.12 0.09 -0.04 2.03 2.21 1ajbB1 PRO 290 HD2 0.03 0.02 0.19 -0.04 3.68 3.87 1ajbB1 PRO 290 HD3 0.03 0.28 0.34 -0.04 3.65 4.26 1ajbB1 GLN 291 H 0.03 0.08 -0.35 -0.55 8.47 7.68 1ajbB1 GLN 291 HA 0.02 0.21 0.85 -0.75 4.36 4.67 1ajbB1 GLN 291 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1ajbB1 GLN 291 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1ajbB1 GLN 291 HG2 0.01 0.02 -0.00 -0.04 2.40 2.39 1ajbB1 GLN 291 HG3 0.01 0.00 -0.32 -0.04 2.39 2.05 1ajbB1 GLN 291 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1ajbB1 GLN 291 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 1ajbB1 ARG 292 H 0.03 0.34 -0.26 -0.55 8.46 8.01 1ajbB1 ARG 292 HA 0.01 0.07 0.56 -0.75 4.34 4.22 1ajbB1 ARG 292 HB2 0.00 0.01 -0.03 -0.04 1.90 1.84 1ajbB1 ARG 292 HB3 0.02 0.03 -0.05 -0.04 1.80 1.75 1ajbB1 ARG 292 HG2 0.03 0.19 0.14 -0.04 1.67 1.99 1ajbB1 ARG 292 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 1ajbB1 ARG 292 HD2 0.05 -0.11 0.07 -0.04 3.22 3.18 1ajbB1 ARG 292 HD3 0.09 0.09 0.21 -0.04 3.22 3.56 1ajbB1 ASN 293 H 0.01 0.06 -0.07 -0.55 8.53 7.99 1ajbB1 ASN 293 HA 0.00 0.03 0.34 -0.75 4.76 4.38 1ajbB1 ASN 293 HB2 -0.00 0.17 0.23 -0.04 2.88 3.23 1ajbB1 ASN 293 HB3 -0.00 -0.29 0.06 -0.04 2.79 2.51 1ajbB1 ASN 293 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 1ajbB1 ASN 293 HD22 0.01 0.25 -0.23 -0.04 7.74 7.73 1ajbB1 ASP 294 H -0.00 0.17 0.14 -0.55 8.40 8.16 1ajbB1 ASP 294 HA -0.02 0.14 0.44 -0.75 4.63 4.43 1ajbB1 ASP 294 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1ajbB1 ASP 294 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1ajbB1 SER 295 H -0.01 0.03 -0.25 -0.55 8.46 7.69 1ajbB1 SER 295 HA -0.01 0.06 0.79 -0.75 4.49 4.58 1ajbB1 SER 295 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1ajbB1 SER 295 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1ajbB1 VAL 296 H -0.04 0.45 -0.32 -0.55 8.24 7.78 1ajbB1 VAL 296 HA -0.10 0.11 0.78 -0.75 4.13 4.17 1ajbB1 VAL 296 HB -0.04 0.26 0.25 -0.04 2.12 2.55 1ajbB1 VAL 296 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.88 1ajbB1 VAL 296 HG23 0.01 -0.04 0.04 -0.04 0.95 0.92 1ajbB1 PRO 297 HA -0.17 0.02 0.45 -0.51 4.44 4.23 1ajbB1 PRO 297 HB2 -0.31 0.01 -0.04 -0.04 2.28 1.89 1ajbB1 PRO 297 HB3 -0.31 0.05 0.03 -0.04 2.02 1.75 1ajbB1 PRO 297 HG2 -0.87 -0.00 -0.01 -0.04 2.03 1.10 1ajbB1 PRO 297 HG3 -1.52 0.06 -0.06 -0.04 2.03 0.47 1ajbB1 PRO 297 HD2 -0.58 0.11 0.21 -0.04 3.68 3.38 1ajbB1 PRO 297 HD3 -0.44 0.09 0.08 -0.04 3.65 3.33 1ajbB1 THR 298 H -0.11 0.08 0.16 -0.55 8.28 7.86 1ajbB1 THR 298 HA -0.10 0.21 0.67 -0.75 4.39 4.42 1ajbB1 THR 298 HB -0.08 -0.10 0.11 -0.04 4.32 4.21 1ajbB1 THR 298 HG23 -0.05 0.06 0.03 -0.04 1.22 1.21 1ajbB1 LEU 299 H -0.09 0.17 0.12 -0.55 8.37 8.02 1ajbB1 LEU 299 HA -0.08 0.13 0.14 -0.75 4.35 3.79 1ajbB1 LEU 299 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.58 1ajbB1 LEU 299 HB3 -0.09 0.04 0.04 -0.04 1.64 1.59 1ajbB1 LEU 299 HG -0.08 0.04 -0.22 -0.04 1.64 1.34 1ajbB1 LEU 299 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.70 1ajbB1 LEU 299 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 1ajbB1 ALA 300 H -0.08 0.08 -0.19 -0.55 8.40 7.66 1ajbB1 ALA 300 HA -0.07 0.08 0.24 -0.75 4.34 3.83 1ajbB1 ALA 300 HB3 -0.06 0.03 -0.10 -0.04 1.41 1.24 1ajbB1 GLN 301 H -0.08 0.10 -0.43 -0.55 8.47 7.51 1ajbB1 GLN 301 HA -0.07 0.12 0.28 -0.75 4.36 3.94 1ajbB1 GLN 301 HB2 -0.12 0.02 0.12 -0.04 2.15 2.13 1ajbB1 GLN 301 HB3 -0.09 0.09 -0.01 -0.04 2.02 1.97 1ajbB1 GLN 301 HG2 -0.06 0.10 -0.02 -0.04 2.40 2.38 1ajbB1 GLN 301 HG3 -0.07 -0.13 -0.01 -0.04 2.39 2.15 1ajbB1 GLN 301 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 1ajbB1 GLN 301 HE22 -0.04 0.05 -0.02 -0.04 7.69 7.63 1ajbB1 MET 302 H -0.11 0.50 -0.14 -0.55 8.47 8.17 1ajbB1 MET 302 HA -0.08 0.05 0.26 -0.75 4.52 4.00 1ajbB1 MET 302 HB2 -0.07 0.06 0.04 -0.04 2.15 2.14 1ajbB1 MET 302 HB3 -0.03 -0.00 -0.03 -0.04 2.03 1.92 1ajbB1 MET 302 HG2 -0.23 -0.02 -0.08 -0.04 2.63 2.27 1ajbB1 MET 302 HG3 -0.19 0.10 -0.23 -0.04 2.56 2.20 1ajbB1 MET 302 HE3 -0.03 0.02 -0.16 -0.04 2.10 1.88 1ajbB1 THR 303 H -0.07 0.47 -0.33 -0.55 8.28 7.79 1ajbB1 THR 303 HA -0.08 -0.01 0.18 -0.75 4.39 3.72 1ajbB1 THR 303 HB -0.07 0.13 0.13 -0.04 4.32 4.47 1ajbB1 THR 303 HG23 -0.06 0.02 -0.13 -0.04 1.22 1.01 1ajbB1 ASP 304 H -0.07 0.48 -0.14 -0.55 8.40 8.12 1ajbB1 ASP 304 HA -0.08 0.02 0.34 -0.75 4.63 4.15 1ajbB1 ASP 304 HB2 -0.06 0.25 0.23 -0.04 2.71 3.09 1ajbB1 ASP 304 HB3 -0.06 0.05 0.09 -0.04 2.70 2.74 1ajbB1 LYS 305 H -0.07 0.52 -0.13 -0.55 8.42 8.18 1ajbB1 LYS 305 HA -0.07 0.06 0.25 -0.75 4.32 3.81 1ajbB1 LYS 305 HB2 -0.05 0.01 -0.01 -0.04 1.87 1.78 1ajbB1 LYS 305 HB3 -0.04 0.09 -0.02 -0.04 1.79 1.78 1ajbB1 LYS 305 HG2 -0.07 0.31 -0.02 -0.04 1.46 1.65 1ajbB1 LYS 305 HG3 -0.04 -0.09 -0.13 -0.04 1.46 1.16 1ajbB1 LYS 305 HD2 -0.04 0.08 -0.08 -0.04 1.69 1.61 1ajbB1 LYS 305 HD3 -0.05 -0.06 -0.07 -0.04 1.68 1.46 1ajbB1 LYS 305 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1ajbB1 LYS 305 HE3 -0.07 -0.11 -0.03 -0.04 2.99 2.74 1ajbB1 ALA 306 H -0.09 0.56 -0.18 -0.55 8.40 8.14 1ajbB1 ALA 306 HA -0.13 -0.02 0.27 -0.75 4.34 3.72 1ajbB1 ALA 306 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 1ajbB1 ILE 307 H -0.21 0.55 -0.16 -0.55 8.25 7.88 1ajbB1 ILE 307 HA -0.69 -0.02 0.14 -0.75 4.18 2.85 1ajbB1 ILE 307 HB -0.26 0.10 0.07 -0.04 1.89 1.76 1ajbB1 ILE 307 HG12 -0.25 -0.03 -0.09 -0.04 1.49 1.08 1ajbB1 ILE 307 HG13 -0.20 0.15 -0.02 -0.04 1.21 1.10 1ajbB1 ILE 307 HG23 -0.85 -0.00 -0.16 -0.04 0.93 -0.13 1ajbB1 ILE 307 HD13 -0.11 -0.04 -0.17 -0.04 0.88 0.53 1ajbB1 GLU 308 H -0.18 0.45 -0.19 -0.55 8.60 8.13 1ajbB1 GLU 308 HA -0.11 -0.00 0.31 -0.75 4.29 3.73 1ajbB1 GLU 308 HB2 -0.08 -0.04 0.08 -0.04 2.09 2.01 1ajbB1 GLU 308 HB3 -0.09 0.12 0.18 -0.04 1.99 2.15 1ajbB1 GLU 308 HG2 -0.05 0.05 -0.25 -0.04 2.34 2.05 1ajbB1 GLU 308 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.18 1ajbB1 LEU 309 H -0.14 0.64 -0.04 -0.55 8.37 8.28 1ajbB1 LEU 309 HA -0.08 0.06 0.41 -0.75 4.35 3.99 1ajbB1 LEU 309 HB2 -0.12 0.01 0.11 -0.04 1.64 1.60 1ajbB1 LEU 309 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1ajbB1 LEU 309 HG -0.08 0.17 -0.01 -0.04 1.64 1.69 1ajbB1 LEU 309 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.63 1ajbB1 LEU 309 HD23 -0.04 0.02 -0.31 -0.04 0.89 0.51 1ajbB1 LEU 310 H -0.31 0.66 -0.02 -0.55 8.37 8.16 1ajbB1 LEU 310 HA -0.18 -0.03 0.20 -0.75 4.35 3.59 1ajbB1 LEU 310 HB2 -1.14 0.06 -0.06 -0.04 1.64 0.46 1ajbB1 LEU 310 HB3 -0.61 -0.06 -0.10 -0.04 1.64 0.84 1ajbB1 LEU 310 HG -0.28 0.16 0.02 -0.04 1.64 1.50 1ajbB1 LEU 310 HD13 -0.27 -0.04 -0.25 -0.04 0.93 0.32 1ajbB1 LEU 310 HD23 -0.08 -0.02 -0.16 -0.04 0.89 0.59 1ajbB1 SER 311 H -0.32 0.57 -0.34 -0.55 8.46 7.83 1ajbB1 SER 311 HA 0.17 0.08 0.35 -0.75 4.49 4.34 1ajbB1 SER 311 HB2 0.25 -0.06 0.09 -0.04 3.95 4.19 1ajbB1 SER 311 HB3 0.01 -0.10 0.02 -0.04 3.93 3.82 1ajbB1 LYS 312 H -0.05 0.54 -0.35 -0.55 8.42 8.01 1ajbB1 LYS 312 HA 0.03 0.04 0.64 -0.75 4.32 4.27 1ajbB1 LYS 312 HB2 -0.01 0.03 0.10 -0.04 1.87 1.94 1ajbB1 LYS 312 HB3 0.00 -0.14 0.13 -0.04 1.79 1.74 1ajbB1 LYS 312 HG2 -0.03 0.20 0.13 -0.04 1.46 1.72 1ajbB1 LYS 312 HG3 -0.03 -0.03 0.15 -0.04 1.46 1.51 1ajbB1 LYS 312 HD2 -0.00 -0.10 0.06 -0.04 1.69 1.61 1ajbB1 LYS 312 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1ajbB1 LYS 312 HE2 -0.02 0.06 0.03 -0.04 2.99 3.02 1ajbB1 LYS 312 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.85 1ajbB1 ASN 313 H 0.02 0.39 -0.10 -0.55 8.53 8.30 1ajbB1 ASN 313 HA 0.04 -0.05 0.63 -0.75 4.76 4.62 1ajbB1 ASN 313 HB2 0.04 -0.03 0.23 -0.04 2.88 3.08 1ajbB1 ASN 313 HB3 0.10 0.15 0.27 -0.04 2.79 3.27 1ajbB1 ASN 313 HD21 0.05 0.46 0.12 -0.04 7.03 7.61 1ajbB1 ASN 313 HD22 0.04 -0.10 0.06 -0.04 7.74 7.70 1ajbB1 GLU 314 H 0.04 0.11 0.25 -0.55 8.60 8.46 1ajbB1 GLU 314 HA 0.06 0.15 0.47 -0.75 4.29 4.21 1ajbB1 GLU 314 HB2 0.03 -0.06 0.15 -0.04 2.09 2.16 1ajbB1 GLU 314 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 1ajbB1 GLU 314 HG2 0.03 0.09 0.15 -0.04 2.34 2.57 1ajbB1 GLU 314 HG3 0.02 -0.07 0.08 -0.04 2.34 2.34 1ajbB1 LYS 315 H 0.05 0.03 -0.15 -0.55 8.42 7.79 1ajbB1 LYS 315 HA 0.04 0.03 0.43 -0.75 4.32 4.07 1ajbB1 LYS 315 HB2 0.04 -0.07 0.11 -0.04 1.87 1.91 1ajbB1 LYS 315 HB3 0.05 0.09 -0.13 -0.04 1.79 1.75 1ajbB1 LYS 315 HG2 0.03 -0.12 0.04 -0.04 1.46 1.36 1ajbB1 LYS 315 HG3 0.03 0.08 -0.01 -0.04 1.46 1.52 1ajbB1 LYS 315 HD2 0.03 0.05 -0.06 -0.04 1.69 1.66 1ajbB1 LYS 315 HD3 0.02 -0.02 0.12 -0.04 1.68 1.76 1ajbB1 LYS 315 HE2 0.02 -0.12 0.05 -0.04 2.99 2.89 1ajbB1 LYS 315 HE3 0.02 0.20 0.07 -0.04 2.99 3.24 1ajbB1 GLY 316 H 0.11 0.11 -0.16 -0.55 8.43 7.94 1ajbB1 GLY 316 HA2 0.10 -0.01 0.26 -0.51 4.01 3.84 1ajbB1 GLY 316 HA3 0.04 0.44 0.93 -0.51 4.01 4.91 1ajbB1 PHE 317 H -0.14 0.30 0.34 -0.55 8.34 8.29 1ajbB1 PHE 317 HA 0.07 0.27 0.82 -0.75 4.62 5.03 1ajbB1 PHE 317 HB2 0.02 -0.02 -0.11 -0.04 3.15 3.00 1ajbB1 PHE 317 HB3 0.02 0.11 -0.23 -0.04 3.06 2.92 1ajbB1 PHE 317 HD2 -0.03 0.05 -0.45 -0.04 7.28 6.82 1ajbB1 PHE 317 HE2 -0.11 -0.02 -0.17 -0.04 7.38 7.04 1ajbB1 PHE 317 HZ -0.54 -0.05 -0.15 -0.04 7.32 6.54 1ajbB1 PHE 318 H 0.36 0.63 0.36 -0.55 8.34 9.15 1ajbB1 PHE 318 HA 0.03 0.18 1.00 -0.75 4.62 5.09 1ajbB1 PHE 318 HB2 0.03 0.08 -0.01 -0.04 3.15 3.20 1ajbB1 PHE 318 HB3 0.08 0.03 0.15 -0.04 3.06 3.27 1ajbB1 PHE 318 HD2 0.05 0.01 -0.08 -0.04 7.28 7.21 1ajbB1 PHE 318 HE2 0.08 -0.03 -0.11 -0.04 7.38 7.28 1ajbB1 PHE 318 HZ 0.16 -0.07 -0.12 -0.04 7.32 7.25 1ajbB1 LEU 319 H -0.48 0.58 0.28 -0.55 8.37 8.20 1ajbB1 LEU 319 HA -0.18 0.14 0.96 -0.75 4.35 4.52 1ajbB1 LEU 319 HB2 0.12 0.07 -0.18 -0.04 1.64 1.62 1ajbB1 LEU 319 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 1ajbB1 LEU 319 HG -0.10 -0.12 -0.37 -0.04 1.64 1.02 1ajbB1 LEU 319 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.66 1ajbB1 LEU 319 HD23 -0.09 -0.00 -0.16 -0.04 0.89 0.60 1ajbB1 GLN 320 H -0.19 0.60 0.28 -0.55 8.47 8.62 1ajbB1 GLN 320 HA -0.21 0.27 1.10 -0.75 4.36 4.76 1ajbB1 GLN 320 HB2 0.08 0.04 0.05 -0.04 2.15 2.27 1ajbB1 GLN 320 HB3 0.09 0.01 0.22 -0.04 2.02 2.30 1ajbB1 GLN 320 HG2 0.08 -0.11 -0.35 -0.04 2.40 1.98 1ajbB1 GLN 320 HG3 0.02 0.11 0.00 -0.04 2.39 2.47 1ajbB1 GLN 320 HE21 0.41 0.15 -0.13 -0.04 6.97 7.37 1ajbB1 GLN 320 HE22 0.21 -0.13 -0.25 -0.04 7.69 7.48 1ajbB1 VAL 321 H -0.09 0.75 0.37 -0.55 8.24 8.71 1ajbB1 VAL 321 HA -0.04 0.23 0.95 -0.75 4.13 4.52 1ajbB1 VAL 321 HB -0.08 -0.00 0.04 -0.04 2.12 2.04 1ajbB1 VAL 321 HG13 -0.06 -0.04 -0.21 -0.04 0.97 0.62 1ajbB1 VAL 321 HG23 -0.07 0.02 -0.24 -0.04 0.95 0.61 1ajbB1 GLU 322 H -0.01 0.55 0.35 -0.55 8.60 8.94 1ajbB1 GLU 322 HA -0.03 0.28 1.23 -0.75 4.29 5.01 1ajbB1 GLU 322 HB2 0.06 0.13 -0.07 -0.04 2.09 2.17 1ajbB1 GLU 322 HB3 0.03 -0.12 0.25 -0.04 1.99 2.11 1ajbB1 GLU 322 HG2 0.01 -0.10 -0.48 -0.04 2.34 1.73 1ajbB1 GLU 322 HG3 0.05 0.08 -0.06 -0.04 2.34 2.37 1ajbB1 GLY 323 H -0.06 0.81 0.33 -0.55 8.43 8.97 1ajbB1 GLY 323 HA2 -0.06 0.03 0.74 -0.51 4.01 4.21 1ajbB1 GLY 323 HA3 -0.08 0.10 0.48 -0.51 4.01 4.00 1ajbB1 ALA 324 H -0.02 0.22 0.14 -0.55 8.40 8.20 1ajbB1 ALA 324 HA 0.01 0.12 0.42 -0.75 4.34 4.14 1ajbB1 ALA 324 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1ajbB1 SER 325 H -0.02 0.17 0.02 -0.55 8.46 8.08 1ajbB1 SER 325 HA 0.04 0.05 0.73 -0.75 4.49 4.54 1ajbB1 SER 325 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 1ajbB1 SER 325 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 1ajbB1 ILE 326 H -0.03 0.15 -0.39 -0.55 8.25 7.43 1ajbB1 ILE 326 HA -0.05 0.13 0.45 -0.75 4.18 3.95 1ajbB1 ILE 326 HB -0.04 0.26 0.05 -0.04 1.89 2.12 1ajbB1 ILE 326 HG12 -0.09 0.02 -0.21 -0.04 1.49 1.16 1ajbB1 ILE 326 HG13 -0.07 -0.10 -0.09 -0.04 1.21 0.91 1ajbB1 ILE 326 HG23 -0.05 0.00 -0.20 -0.04 0.93 0.65 1ajbB1 ILE 326 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 1ajbB1 ASP 327 H 0.02 0.30 -0.06 -0.55 8.40 8.12 1ajbB1 ASP 327 HA 0.08 0.04 0.29 -0.75 4.63 4.28 1ajbB1 ASP 327 HB2 0.09 0.01 -0.23 -0.04 2.71 2.54 1ajbB1 ASP 327 HB3 0.12 0.08 0.07 -0.04 2.70 2.93 1ajbB1 LYS 328 H 0.10 0.13 -0.20 -0.55 8.42 7.89 1ajbB1 LYS 328 HA 0.28 0.08 0.51 -0.75 4.32 4.44 1ajbB1 LYS 328 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 1ajbB1 LYS 328 HB3 0.08 0.05 0.05 -0.04 1.79 1.93 1ajbB1 LYS 328 HG2 0.14 0.01 0.04 -0.04 1.46 1.60 1ajbB1 LYS 328 HG3 0.11 0.07 0.10 -0.04 1.46 1.70 1ajbB1 LYS 328 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.62 1ajbB1 LYS 328 HD3 0.06 0.04 0.00 -0.04 1.68 1.75 1ajbB1 LYS 328 HE2 0.07 0.03 -0.11 -0.04 2.99 2.95 1ajbB1 LYS 328 HE3 0.06 -0.08 -0.03 -0.04 2.99 2.91 1ajbB1 GLN 329 H 0.03 0.63 -0.13 -0.55 8.47 8.45 1ajbB1 GLN 329 HA 0.01 0.06 0.36 -0.75 4.36 4.04 1ajbB1 GLN 329 HB2 -0.01 0.16 -0.03 -0.04 2.15 2.22 1ajbB1 GLN 329 HB3 -0.01 -0.03 -0.11 -0.04 2.02 1.82 1ajbB1 GLN 329 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 1ajbB1 GLN 329 HG3 -0.01 0.03 -0.25 -0.04 2.39 2.12 1ajbB1 GLN 329 HE21 0.02 0.06 -0.04 -0.04 6.97 6.96 1ajbB1 GLN 329 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 1ajbB1 ASP 330 H -0.08 0.59 -0.12 -0.55 8.40 8.25 1ajbB1 ASP 330 HA 0.00 -0.01 0.51 -0.75 4.63 4.38 1ajbB1 ASP 330 HB2 -0.28 0.19 0.10 -0.04 2.71 2.68 1ajbB1 ASP 330 HB3 -1.16 0.12 0.08 -0.04 2.70 1.70 1ajbB1 HIS 331 H 0.02 0.54 -0.19 -0.55 8.41 8.23 1ajbB1 HIS 331 HA 0.22 0.13 0.57 -0.75 4.63 4.80 1ajbB1 HIS 331 HB2 0.10 0.17 0.27 -0.04 3.26 3.76 1ajbB1 HIS 331 HB3 0.08 -0.05 -0.06 -0.04 3.20 3.13 1ajbB1 HIS 331 HD2 0.21 -0.11 -0.11 -0.04 6.97 6.91 1ajbB1 HIS 331 HE1 0.04 -0.12 0.01 -0.04 7.75 7.64 1ajbB1 ALA 332 H 0.07 0.38 -0.14 -0.55 8.40 8.16 1ajbB1 ALA 332 HA 0.00 0.15 0.64 -0.75 4.34 4.37 1ajbB1 ALA 332 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 1ajbB1 ALA 333 H -0.25 0.29 -0.61 -0.55 8.40 7.28 1ajbB1 ALA 333 HA -1.63 -0.03 0.26 -0.75 4.34 2.19 1ajbB1 ALA 333 HB3 -0.40 0.06 0.04 -0.04 1.41 1.07 1ajbB1 ASN 334 H -0.18 0.56 -0.13 -0.55 8.53 8.24 1ajbB1 ASN 334 HA -0.06 0.33 0.94 -0.75 4.76 5.22 1ajbB1 ASN 334 HB2 -0.04 0.14 -0.14 -0.04 2.88 2.79 1ajbB1 ASN 334 HB3 -0.02 -0.16 0.12 -0.04 2.79 2.68 1ajbB1 ASN 334 HD21 0.01 0.38 -0.23 -0.04 7.03 7.15 1ajbB1 ASN 334 HD22 -0.01 0.02 -0.30 -0.04 7.74 7.41 1ajbB1 PRO 335 HA 0.13 -0.00 0.29 -0.51 4.44 4.35 1ajbB1 PRO 335 HB2 0.04 0.06 -0.04 -0.04 2.28 2.30 1ajbB1 PRO 335 HB3 0.08 0.03 -0.04 -0.04 2.02 2.04 1ajbB1 PRO 335 HG2 0.14 0.11 -0.08 -0.04 2.03 2.16 1ajbB1 PRO 335 HG3 0.35 0.00 -0.12 -0.04 2.03 2.23 1ajbB1 PRO 335 HD2 0.05 0.28 0.08 -0.04 3.68 4.04 1ajbB1 PRO 335 HD3 0.04 0.33 -0.22 -0.04 3.65 3.75 1ajbB1 CYS 336 H 0.03 0.25 -0.32 -0.55 8.50 7.91 1ajbB1 CYS 336 HA 0.05 0.06 0.12 -0.75 4.58 4.05 1ajbB1 CYS 336 HB2 0.05 -0.01 -0.28 -0.04 2.97 2.69 1ajbB1 CYS 336 HB3 0.15 0.06 -0.38 -0.04 2.97 2.76 1ajbB1 GLY 337 H 0.05 0.17 -0.28 -0.55 8.43 7.82 1ajbB1 GLY 337 HA2 0.05 0.12 0.48 -0.51 4.01 4.15 1ajbB1 GLY 337 HA3 0.02 0.06 0.27 -0.51 4.01 3.85 1ajbB1 GLN 338 H 0.01 0.52 -0.28 -0.55 8.47 8.18 1ajbB1 GLN 338 HA -0.04 0.01 0.55 -0.75 4.36 4.13 1ajbB1 GLN 338 HB2 0.02 0.03 -0.16 -0.04 2.15 2.00 1ajbB1 GLN 338 HB3 0.04 0.16 0.06 -0.04 2.02 2.23 1ajbB1 GLN 338 HG2 -0.02 -0.05 -0.15 -0.04 2.40 2.14 1ajbB1 GLN 338 HG3 -0.03 0.05 0.01 -0.04 2.39 2.38 1ajbB1 GLN 338 HE21 0.01 -0.00 -0.12 -0.04 6.97 6.82 1ajbB1 GLN 338 HE22 0.02 0.00 -0.13 -0.04 7.69 7.54 1ajbB1 ILE 339 H -0.00 0.69 -0.08 -0.55 8.25 8.31 1ajbB1 ILE 339 HA -0.03 0.00 0.37 -0.75 4.18 3.77 1ajbB1 ILE 339 HB 0.03 0.10 0.07 -0.04 1.89 2.06 1ajbB1 ILE 339 HG12 0.09 -0.07 -0.18 -0.04 1.49 1.29 1ajbB1 ILE 339 HG13 0.03 -0.04 -0.08 -0.04 1.21 1.08 1ajbB1 ILE 339 HG23 0.18 -0.00 -0.12 -0.04 0.93 0.95 1ajbB1 ILE 339 HD13 -0.03 0.00 -0.20 -0.04 0.88 0.62 1ajbB1 GLY 340 H -0.17 0.73 -0.05 -0.55 8.43 8.40 1ajbB1 GLY 340 HA2 -1.85 0.07 0.35 -0.51 4.01 2.07 1ajbB1 GLY 340 HA3 -0.86 0.04 0.33 -0.51 4.01 3.00 1ajbB1 GLU 341 H -0.22 0.41 -0.48 -0.55 8.60 7.76 1ajbB1 GLU 341 HA -0.21 -0.01 0.44 -0.75 4.29 3.75 1ajbB1 GLU 341 HB2 -0.11 0.26 0.02 -0.04 2.09 2.22 1ajbB1 GLU 341 HB3 -0.10 -0.23 -0.03 -0.04 1.99 1.59 1ajbB1 GLU 341 HG2 -0.08 0.59 0.08 -0.04 2.34 2.88 1ajbB1 GLU 341 HG3 -0.06 -0.23 -0.12 -0.04 2.34 1.89 1ajbB1 THR 342 H -0.19 0.42 -0.21 -0.55 8.28 7.76 1ajbB1 THR 342 HA -0.19 -0.00 0.60 -0.75 4.39 4.04 1ajbB1 THR 342 HB -0.08 0.11 0.12 -0.04 4.32 4.43 1ajbB1 THR 342 HG23 -0.17 -0.01 -0.06 -0.04 1.22 0.93 1ajbB1 VAL 343 H -0.30 0.62 -0.04 -0.55 8.24 7.97 1ajbB1 VAL 343 HA -0.22 0.02 0.45 -0.75 4.13 3.62 1ajbB1 VAL 343 HB -0.59 0.09 0.19 -0.04 2.12 1.76 1ajbB1 VAL 343 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.74 1ajbB1 VAL 343 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 1ajbB1 ASP 344 H -0.31 0.67 -0.05 -0.55 8.40 8.16 1ajbB1 ASP 344 HA -0.16 0.02 0.45 -0.75 4.63 4.18 1ajbB1 ASP 344 HB2 -0.23 0.08 0.17 -0.04 2.71 2.69 1ajbB1 ASP 344 HB3 -0.20 0.07 0.23 -0.04 2.70 2.76 1ajbB1 LEU 345 H -0.20 0.47 -0.23 -0.55 8.37 7.86 1ajbB1 LEU 345 HA -0.14 -0.03 0.40 -0.75 4.35 3.83 1ajbB1 LEU 345 HB2 -0.15 -0.03 0.19 -0.04 1.64 1.61 1ajbB1 LEU 345 HB3 -0.21 0.16 0.17 -0.04 1.64 1.72 1ajbB1 LEU 345 HG -0.16 0.01 -0.18 -0.04 1.64 1.26 1ajbB1 LEU 345 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.68 1ajbB1 LEU 345 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.67 1ajbB1 ASP 346 H -0.31 0.57 -0.18 -0.55 8.40 7.93 1ajbB1 ASP 346 HA -0.28 -0.06 0.34 -0.75 4.63 3.88 1ajbB1 ASP 346 HB2 -0.81 0.03 0.13 -0.04 2.71 2.03 1ajbB1 ASP 346 HB3 -0.32 0.29 0.19 -0.04 2.70 2.82 1ajbB1 GLU 347 H -0.15 0.44 -0.24 -0.55 8.60 8.11 1ajbB1 GLU 347 HA -0.07 0.08 0.53 -0.75 4.29 4.06 1ajbB1 GLU 347 HB2 -0.09 0.14 0.16 -0.04 2.09 2.26 1ajbB1 GLU 347 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.84 1ajbB1 GLU 347 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1ajbB1 GLU 347 HG3 -0.07 0.01 0.03 -0.04 2.34 2.28 1ajbB1 ALA 348 H -0.11 0.37 -0.15 -0.55 8.40 7.96 1ajbB1 ALA 348 HA -0.07 0.03 0.41 -0.75 4.34 3.96 1ajbB1 ALA 348 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.27 1ajbB1 VAL 349 H -0.12 0.46 -0.09 -0.55 8.24 7.94 1ajbB1 VAL 349 HA -0.07 0.06 0.29 -0.75 4.13 3.66 1ajbB1 VAL 349 HB -0.14 -0.02 0.05 -0.04 2.12 1.97 1ajbB1 VAL 349 HG13 -0.09 0.04 -0.31 -0.04 0.97 0.57 1ajbB1 VAL 349 HG23 -0.13 0.03 -0.11 -0.04 0.95 0.70 1ajbB1 GLN 350 H -0.09 0.40 -0.28 -0.55 8.47 7.95 1ajbB1 GLN 350 HA -0.06 0.10 0.33 -0.75 4.36 3.97 1ajbB1 GLN 350 HB2 -0.06 0.13 0.17 -0.04 2.15 2.36 1ajbB1 GLN 350 HB3 -0.04 0.01 -0.08 -0.04 2.02 1.87 1ajbB1 GLN 350 HG2 -0.06 0.12 -0.24 -0.04 2.40 2.18 1ajbB1 GLN 350 HG3 -0.09 0.03 0.01 -0.04 2.39 2.30 1ajbB1 GLN 350 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 1ajbB1 GLN 350 HE22 -0.07 -0.03 -0.27 -0.04 7.69 7.28 1ajbB1 ARG 351 H -0.04 0.41 -0.15 -0.55 8.46 8.12 1ajbB1 ARG 351 HA -0.00 0.04 0.38 -0.75 4.34 4.01 1ajbB1 ARG 351 HB2 -0.03 0.08 0.15 -0.04 1.90 2.05 1ajbB1 ARG 351 HB3 -0.02 0.00 0.01 -0.04 1.80 1.75 1ajbB1 ARG 351 HG2 -0.04 0.27 0.15 -0.04 1.67 2.00 1ajbB1 ARG 351 HG3 -0.04 0.01 0.06 -0.04 1.67 1.65 1ajbB1 ARG 351 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1ajbB1 ARG 351 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1ajbB1 ALA 352 H -0.02 0.48 -0.21 -0.55 8.40 8.11 1ajbB1 ALA 352 HA 0.09 0.01 0.23 -0.75 4.34 3.91 1ajbB1 ALA 352 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 1ajbB1 LEU 353 H -0.02 0.61 -0.17 -0.55 8.37 8.23 1ajbB1 LEU 353 HA -0.05 0.02 0.30 -0.75 4.35 3.86 1ajbB1 LEU 353 HB2 -0.08 0.08 0.13 -0.04 1.64 1.73 1ajbB1 LEU 353 HB3 -0.16 0.00 -0.07 -0.04 1.64 1.38 1ajbB1 LEU 353 HG -0.08 -0.03 -0.05 -0.04 1.64 1.45 1ajbB1 LEU 353 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.66 1ajbB1 LEU 353 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.49 1ajbB1 GLU 354 H -0.00 0.49 -0.25 -0.55 8.60 8.30 1ajbB1 GLU 354 HA -0.01 -0.00 0.37 -0.75 4.29 3.89 1ajbB1 GLU 354 HB2 0.02 0.17 0.25 -0.04 2.09 2.49 1ajbB1 GLU 354 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 1ajbB1 GLU 354 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 1ajbB1 GLU 354 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 1ajbB1 PHE 355 H 0.19 0.51 -0.05 -0.55 8.34 8.43 1ajbB1 PHE 355 HA 0.03 0.01 0.39 -0.75 4.62 4.29 1ajbB1 PHE 355 HB2 0.03 -0.04 0.05 -0.04 3.15 3.15 1ajbB1 PHE 355 HB3 0.05 0.07 0.12 -0.04 3.06 3.25 1ajbB1 PHE 355 HD2 0.08 -0.01 -0.09 -0.04 7.28 7.21 1ajbB1 PHE 355 HE2 0.08 0.02 -0.12 -0.04 7.38 7.32 1ajbB1 PHE 355 HZ 0.23 0.08 -0.10 -0.04 7.32 7.49 1ajbB1 ALA 356 H 0.18 0.63 -0.08 -0.55 8.40 8.59 1ajbB1 ALA 356 HA -0.20 -0.07 0.26 -0.75 4.34 3.57 1ajbB1 ALA 356 HB3 0.18 0.02 0.01 -0.04 1.41 1.58 1ajbB1 LYS 357 H -0.03 0.69 -0.15 -0.55 8.42 8.37 1ajbB1 LYS 357 HA 0.13 0.08 0.48 -0.75 4.32 4.26 1ajbB1 LYS 357 HB2 -0.09 -0.04 0.09 -0.04 1.87 1.80 1ajbB1 LYS 357 HB3 -0.12 0.32 0.18 -0.04 1.79 2.12 1ajbB1 LYS 357 HG2 -0.06 -0.11 -0.00 -0.04 1.46 1.25 1ajbB1 LYS 357 HG3 -0.03 0.07 -0.06 -0.04 1.46 1.39 1ajbB1 LYS 357 HD2 -0.01 0.07 0.03 -0.04 1.69 1.75 1ajbB1 LYS 357 HD3 -0.03 -0.11 -0.01 -0.04 1.68 1.49 1ajbB1 LYS 357 HE2 -0.01 0.10 -0.20 -0.04 2.99 2.84 1ajbB1 LYS 357 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1ajbB1 LYS 358 H -0.07 0.49 -0.07 -0.55 8.42 8.21 1ajbB1 LYS 358 HA -0.05 0.00 0.53 -0.75 4.32 4.05 1ajbB1 LYS 358 HB2 -0.11 0.11 0.24 -0.04 1.87 2.06 1ajbB1 LYS 358 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.64 1ajbB1 LYS 358 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 1ajbB1 LYS 358 HG3 -0.02 0.11 0.09 -0.04 1.46 1.59 1ajbB1 LYS 358 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ajbB1 LYS 358 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.55 1ajbB1 LYS 358 HE2 0.06 0.05 -0.17 -0.04 2.99 2.89 1ajbB1 LYS 358 HE3 0.05 -0.08 -0.08 -0.04 2.99 2.85 1ajbB1 GLU 359 H -0.37 0.63 0.01 -0.55 8.60 8.33 1ajbB1 GLU 359 HA -0.18 0.04 0.28 -0.75 4.29 3.68 1ajbB1 GLU 359 HB2 -0.97 0.00 0.03 -0.04 2.09 1.11 1ajbB1 GLU 359 HB3 -0.62 -0.06 -0.01 -0.04 1.99 1.27 1ajbB1 GLU 359 HG2 -0.14 0.03 0.03 -0.04 2.34 2.22 1ajbB1 GLU 359 HG3 -0.23 -0.00 -0.06 -0.04 2.34 2.00 1ajbB1 GLY 360 H -0.08 0.56 -0.17 -0.55 8.43 8.19 1ajbB1 GLY 360 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 1ajbB1 GLY 360 HA3 -0.05 0.06 0.31 -0.51 4.01 3.82 1ajbB1 ASN 361 H -0.10 0.04 -0.38 -0.55 8.53 7.54 1ajbB1 ASN 361 HA -0.06 0.26 0.99 -0.75 4.76 5.20 1ajbB1 ASN 361 HB2 -0.04 -0.00 0.02 -0.04 2.88 2.82 1ajbB1 ASN 361 HB3 -0.03 -0.14 0.28 -0.04 2.79 2.85 1ajbB1 ASN 361 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 1ajbB1 ASN 361 HD22 -0.04 0.13 -0.04 -0.04 7.74 7.75 1ajbB1 THR 362 H -0.06 0.19 0.01 -0.55 8.28 7.88 1ajbB1 THR 362 HA -0.05 0.31 1.02 -0.75 4.39 4.91 1ajbB1 THR 362 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 1ajbB1 THR 362 HG23 0.13 -0.01 -0.31 -0.04 1.22 0.98 1ajbB1 LEU 363 H -0.03 0.51 0.32 -0.55 8.37 8.62 1ajbB1 LEU 363 HA -0.03 0.26 0.90 -0.75 4.35 4.72 1ajbB1 LEU 363 HB2 0.00 0.23 0.10 -0.04 1.64 1.93 1ajbB1 LEU 363 HB3 -0.01 -0.06 0.22 -0.04 1.64 1.75 1ajbB1 LEU 363 HG 0.00 -0.12 -0.29 -0.04 1.64 1.19 1ajbB1 LEU 363 HD13 -0.00 0.05 -0.25 -0.04 0.93 0.68 1ajbB1 LEU 363 HD23 0.02 0.01 -0.13 -0.04 0.89 0.76 1ajbB1 VAL 364 H 0.07 0.73 0.36 -0.55 8.24 8.85 1ajbB1 VAL 364 HA 0.01 0.24 0.94 -0.75 4.13 4.58 1ajbB1 VAL 364 HB 0.16 -0.01 0.09 -0.04 2.12 2.32 1ajbB1 VAL 364 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.71 1ajbB1 VAL 364 HG23 0.13 0.03 -0.24 -0.04 0.95 0.83 1ajbB1 ILE 365 H -0.04 0.59 0.38 -0.55 8.25 8.63 1ajbB1 ILE 365 HA -0.04 0.31 1.04 -0.75 4.18 4.74 1ajbB1 ILE 365 HB -0.09 -0.07 0.13 -0.04 1.89 1.82 1ajbB1 ILE 365 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 1ajbB1 ILE 365 HG13 -0.02 -0.05 -0.68 -0.04 1.21 0.43 1ajbB1 ILE 365 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 1ajbB1 ILE 365 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.68 1ajbB1 VAL 366 H -0.09 0.75 0.31 -0.55 8.24 8.66 1ajbB1 VAL 366 HA -0.14 0.26 1.05 -0.75 4.13 4.55 1ajbB1 VAL 366 HB -0.08 0.06 0.13 -0.04 2.12 2.19 1ajbB1 VAL 366 HG13 -0.12 -0.05 -0.10 -0.04 0.97 0.66 1ajbB1 VAL 366 HG23 -0.08 -0.02 -0.22 -0.04 0.95 0.59 1ajbB1 THR 367 H -0.19 0.59 0.34 -0.55 8.28 8.47 1ajbB1 THR 367 HA -0.17 0.21 0.60 -0.75 4.39 4.28 1ajbB1 THR 367 HB -0.32 0.01 -0.10 -0.04 4.32 3.88 1ajbB1 THR 367 HG23 -0.32 -0.01 -0.18 -0.04 1.22 0.68 1ajbB1 ALA 368 H -0.10 0.40 0.22 -0.55 8.40 8.38 1ajbB1 ALA 368 HA -0.12 0.12 0.93 -0.75 4.34 4.51 1ajbB1 ALA 368 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.25 1ajbB1 ASP 369 H -0.11 0.03 0.13 -0.55 8.40 7.90 1ajbB1 ASP 369 HA 0.26 0.28 0.74 -0.75 4.63 5.16 1ajbB1 ASP 369 HB2 0.29 0.00 0.01 -0.04 2.71 2.97 1ajbB1 ASP 369 HB3 0.52 0.04 0.01 -0.04 2.70 3.23 1ajbB1 HIS 370 H -0.53 0.10 -0.01 -0.55 8.41 7.43 1ajbB1 HIS 370 HA -1.02 0.18 0.31 -0.75 4.63 3.34 1ajbB1 HIS 370 HB2 -0.21 0.10 0.14 -0.04 3.26 3.26 1ajbB1 HIS 370 HB3 -0.29 0.14 0.05 -0.04 3.20 3.05 1ajbB1 HIS 370 HD2 -0.10 0.10 -0.41 -0.04 6.97 6.51 1ajbB1 HIS 370 HE1 -0.60 -0.04 -0.08 -0.04 7.75 6.98 1ajbB1 ALA 371 H 0.08 0.32 0.15 -0.55 8.40 8.41 1ajbB1 ALA 371 HA 0.09 -0.04 0.38 -0.75 4.34 4.02 1ajbB1 ALA 371 HB3 0.18 0.06 0.07 -0.04 1.41 1.67 1ajbB1 HIS 372 H 0.18 0.11 0.13 -0.55 8.41 8.29 1ajbB1 HIS 372 HA 0.13 0.09 0.88 -0.75 4.63 4.97 1ajbB1 HIS 372 HB2 0.05 0.07 -0.30 -0.04 3.26 3.04 1ajbB1 HIS 372 HB3 0.04 -0.08 0.13 -0.04 3.20 3.25 1ajbB1 HIS 372 HD2 -0.03 -0.10 0.00 -0.04 6.97 6.80 1ajbB1 HIS 372 HE1 -0.36 0.27 -0.24 -0.04 7.75 7.38 1ajbB1 ALA 373 H 0.24 0.05 0.14 -0.55 8.40 8.29 1ajbB1 ALA 373 HA 0.15 0.23 0.40 -0.75 4.34 4.37 1ajbB1 ALA 373 HB3 0.29 0.03 0.03 -0.04 1.41 1.71 1ajbB1 SER 374 H -0.02 -0.07 0.10 -0.55 8.46 7.92 1ajbB1 SER 374 HA -0.53 0.42 0.51 -0.75 4.49 4.13 1ajbB1 SER 374 HB2 -0.28 0.05 -0.08 -0.04 3.95 3.59 1ajbB1 SER 374 HB3 -0.42 0.00 0.05 -0.04 3.93 3.53 1ajbB1 GLN 375 H -0.23 0.44 0.44 -0.55 8.47 8.57 1ajbB1 GLN 375 HA -0.04 0.10 0.86 -0.75 4.36 4.53 1ajbB1 GLN 375 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.07 1ajbB1 GLN 375 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 1ajbB1 GLN 375 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 1ajbB1 GLN 375 HG3 -0.03 0.20 -0.25 -0.04 2.39 2.28 1ajbB1 GLN 375 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1ajbB1 GLN 375 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 1ajbB1 ILE 376 H -0.02 0.16 0.15 -0.55 8.25 8.00 1ajbB1 ILE 376 HA -0.02 0.27 0.91 -0.75 4.18 4.59 1ajbB1 ILE 376 HB 0.00 -0.03 0.17 -0.04 1.89 2.00 1ajbB1 ILE 376 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 1ajbB1 ILE 376 HG13 -0.01 -0.11 -0.15 -0.04 1.21 0.89 1ajbB1 ILE 376 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 1ajbB1 ILE 376 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1ajbB1 VAL 377 H -0.01 0.56 0.21 -0.55 8.24 8.45 1ajbB1 VAL 377 HA -0.00 0.16 0.84 -0.75 4.13 4.38 1ajbB1 VAL 377 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 1ajbB1 VAL 377 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1ajbB1 VAL 377 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.68 1ajbB1 ALA 378 H 0.00 0.09 0.11 -0.55 8.40 8.05 1ajbB1 ALA 378 HA 0.00 0.15 0.45 -0.75 4.34 4.18 1ajbB1 ALA 378 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1ajbB1 PRO 379 HA 0.01 0.04 0.21 -0.51 4.44 4.19 1ajbB1 PRO 379 HB2 -0.00 0.07 0.03 -0.04 2.28 2.35 1ajbB1 PRO 379 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 1ajbB1 PRO 379 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 1ajbB1 PRO 379 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1ajbB1 PRO 379 HD2 0.00 0.05 0.25 -0.04 3.68 3.95 1ajbB1 PRO 379 HD3 0.00 0.19 0.25 -0.04 3.65 4.06 1ajbB1 ASP 380 H -0.01 0.01 -0.49 -0.55 8.40 7.37 1ajbB1 ASP 380 HA -0.02 0.22 0.44 -0.75 4.63 4.52 1ajbB1 ASP 380 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1ajbB1 ASP 380 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.60 1ajbB1 THR 381 H -0.00 0.44 -0.32 -0.55 8.28 7.84 1ajbB1 THR 381 HA -0.00 -0.01 0.36 -0.75 4.39 3.98 1ajbB1 THR 381 HB 0.01 -0.00 -0.07 -0.04 4.32 4.22 1ajbB1 THR 381 HG23 0.02 -0.03 -0.26 -0.04 1.22 0.91 1ajbB1 LYS 382 H -0.00 0.17 0.11 -0.55 8.42 8.14 1ajbB1 LYS 382 HA -0.04 0.11 0.77 -0.75 4.32 4.41 1ajbB1 LYS 382 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.96 1ajbB1 LYS 382 HB3 0.05 -0.00 0.08 -0.04 1.79 1.87 1ajbB1 LYS 382 HG2 -0.16 -0.01 0.02 -0.04 1.46 1.27 1ajbB1 LYS 382 HG3 -0.49 0.01 0.08 -0.04 1.46 1.01 1ajbB1 LYS 382 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.53 1ajbB1 LYS 382 HD3 -0.21 0.00 -0.01 -0.04 1.68 1.42 1ajbB1 LYS 382 HE2 -0.12 0.05 -0.31 -0.04 2.99 2.57 1ajbB1 LYS 382 HE3 -0.06 -0.07 -0.03 -0.04 2.99 2.78 1ajbB1 ALA 383 H 0.11 0.17 0.01 -0.55 8.40 8.15 1ajbB1 ALA 383 HA 0.06 0.24 0.85 -0.75 4.34 4.74 1ajbB1 ALA 383 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.29 1ajbB1 PRO 384 HA 0.21 0.14 0.64 -0.51 4.44 4.92 1ajbB1 PRO 384 HB2 0.07 0.04 0.06 -0.04 2.28 2.41 1ajbB1 PRO 384 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 1ajbB1 PRO 384 HG2 0.07 0.03 0.04 -0.04 2.03 2.12 1ajbB1 PRO 384 HG3 0.06 0.05 0.07 -0.04 2.03 2.16 1ajbB1 PRO 384 HD2 0.06 0.03 0.20 -0.04 3.68 3.93 1ajbB1 PRO 384 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 1ajbB1 GLY 385 H 0.09 -0.04 -0.27 -0.55 8.43 7.67 1ajbB1 GLY 385 HA2 0.11 0.21 0.76 -0.51 4.01 4.58 1ajbB1 GLY 385 HA3 0.11 0.08 0.49 -0.51 4.01 4.17 1ajbB1 LEU 386 H 0.15 0.54 0.30 -0.55 8.37 8.81 1ajbB1 LEU 386 HA 0.11 0.13 0.35 -0.75 4.35 4.19 1ajbB1 LEU 386 HB2 0.17 -0.11 0.14 -0.04 1.64 1.80 1ajbB1 LEU 386 HB3 0.08 0.16 -0.24 -0.04 1.64 1.60 1ajbB1 LEU 386 HG 0.09 -0.04 0.02 -0.04 1.64 1.67 1ajbB1 LEU 386 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 1ajbB1 LEU 386 HD23 0.07 0.04 -0.15 -0.04 0.89 0.81 1ajbB1 THR 387 H 0.08 0.66 0.38 -0.55 8.28 8.85 1ajbB1 THR 387 HA 0.12 0.35 1.12 -0.75 4.39 5.22 1ajbB1 THR 387 HB 0.04 0.04 0.08 -0.04 4.32 4.44 1ajbB1 THR 387 HG23 0.04 -0.00 -0.25 -0.04 1.22 0.97 1ajbB1 GLN 388 H 0.07 0.48 0.33 -0.55 8.47 8.81 1ajbB1 GLN 388 HA 0.05 0.12 0.50 -0.75 4.36 4.27 1ajbB1 GLN 388 HB2 0.09 0.02 -0.18 -0.04 2.15 2.04 1ajbB1 GLN 388 HB3 0.10 -0.11 -0.02 -0.04 2.02 1.95 1ajbB1 GLN 388 HG2 0.05 0.05 -0.20 -0.04 2.40 2.27 1ajbB1 GLN 388 HG3 0.05 0.10 0.06 -0.04 2.39 2.56 1ajbB1 GLN 388 HE21 0.03 0.32 -0.27 -0.04 6.97 7.01 1ajbB1 GLN 388 HE22 0.04 0.10 -0.25 -0.04 7.69 7.54 1ajbB1 ALA 389 H 0.04 0.34 0.08 -0.55 8.40 8.32 1ajbB1 ALA 389 HA 0.04 0.21 0.90 -0.75 4.34 4.74 1ajbB1 ALA 389 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1ajbB1 LEU 390 H 0.07 0.71 0.44 -0.55 8.37 9.05 1ajbB1 LEU 390 HA 0.10 0.02 1.15 -0.75 4.35 4.86 1ajbB1 LEU 390 HB2 0.21 -0.06 0.02 -0.04 1.64 1.77 1ajbB1 LEU 390 HB3 0.34 0.11 -0.01 -0.04 1.64 2.04 1ajbB1 LEU 390 HG 0.07 0.05 -0.30 -0.04 1.64 1.42 1ajbB1 LEU 390 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 1ajbB1 LEU 390 HD23 -0.08 -0.03 -0.17 -0.04 0.89 0.57 1ajbB1 ASN 391 H 0.12 0.72 0.27 -0.55 8.53 9.09 1ajbB1 ASN 391 HA 0.01 0.20 0.90 -0.75 4.76 5.11 1ajbB1 ASN 391 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 1ajbB1 ASN 391 HB3 -0.04 0.06 -0.01 -0.04 2.79 2.76 1ajbB1 ASN 391 HD21 0.00 -0.03 -0.13 -0.04 7.03 6.83 1ajbB1 ASN 391 HD22 -0.00 0.10 -0.16 -0.04 7.74 7.63 1ajbB1 THR 392 H -0.05 0.55 0.30 -0.55 8.28 8.53 1ajbB1 THR 392 HA -0.53 0.18 0.71 -0.75 4.39 4.00 1ajbB1 THR 392 HB -0.11 0.28 0.12 -0.04 4.32 4.57 1ajbB1 THR 392 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 1ajbB1 LYS 393 H -0.30 0.62 0.33 -0.55 8.42 8.51 1ajbB1 LYS 393 HA -0.15 0.07 0.44 -0.75 4.32 3.93 1ajbB1 LYS 393 HB2 -0.13 0.11 0.05 -0.04 1.87 1.85 1ajbB1 LYS 393 HB3 -0.12 -0.06 -0.08 -0.04 1.79 1.49 1ajbB1 LYS 393 HG2 -0.05 0.04 -0.42 -0.04 1.46 0.99 1ajbB1 LYS 393 HG3 -0.06 -0.03 -0.32 -0.04 1.46 1.01 1ajbB1 LYS 393 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.59 1ajbB1 LYS 393 HD3 -0.06 0.03 0.00 -0.04 1.68 1.62 1ajbB1 LYS 393 HE2 -0.01 0.07 0.00 -0.04 2.99 3.00 1ajbB1 LYS 393 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1ajbB1 ASP 394 H -0.09 0.02 -0.32 -0.55 8.40 7.46 1ajbB1 ASP 394 HA -0.05 0.18 0.58 -0.75 4.63 4.59 1ajbB1 ASP 394 HB2 -0.04 -0.08 0.01 -0.04 2.71 2.55 1ajbB1 ASP 394 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 1ajbB1 GLY 395 H -0.07 0.60 -0.35 -0.55 8.43 8.06 1ajbB1 GLY 395 HA2 -0.05 0.04 0.26 -0.51 4.01 3.76 1ajbB1 GLY 395 HA3 -0.03 0.10 0.60 -0.51 4.01 4.17 1ajbB1 ALA 396 H -0.04 -0.04 -0.10 -0.55 8.40 7.68 1ajbB1 ALA 396 HA -0.01 0.23 0.84 -0.75 4.34 4.64 1ajbB1 ALA 396 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 1ajbB1 VAL 397 H 0.00 0.18 0.19 -0.55 8.24 8.06 1ajbB1 VAL 397 HA 0.02 0.45 1.36 -0.75 4.13 5.20 1ajbB1 VAL 397 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 1ajbB1 VAL 397 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 1ajbB1 VAL 397 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1ajbB1 MET 398 H 0.05 0.57 0.36 -0.55 8.47 8.91 1ajbB1 MET 398 HA 0.03 0.17 0.87 -0.75 4.52 4.84 1ajbB1 MET 398 HB2 0.05 -0.01 -0.06 -0.04 2.15 2.08 1ajbB1 MET 398 HB3 0.10 -0.03 0.05 -0.04 2.03 2.10 1ajbB1 MET 398 HG2 0.04 0.05 -0.22 -0.04 2.63 2.45 1ajbB1 MET 398 HG3 0.03 0.03 0.03 -0.04 2.56 2.62 1ajbB1 MET 398 HE3 0.14 -0.01 -0.13 -0.04 2.10 2.06 1ajbB1 VAL 399 H 0.02 0.31 0.19 -0.55 8.24 8.21 1ajbB1 VAL 399 HA 0.04 0.36 1.21 -0.75 4.13 4.98 1ajbB1 VAL 399 HB 0.01 0.11 -0.10 -0.04 2.12 2.10 1ajbB1 VAL 399 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1ajbB1 VAL 399 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 1ajbB1 MET 400 H 0.03 0.60 0.38 -0.55 8.47 8.94 1ajbB1 MET 400 HA -0.06 0.32 1.15 -0.75 4.52 5.18 1ajbB1 MET 400 HB2 0.04 0.02 0.07 -0.04 2.15 2.24 1ajbB1 MET 400 HB3 -0.15 -0.04 -0.04 -0.04 2.03 1.76 1ajbB1 MET 400 HG2 -0.05 0.02 -0.12 -0.04 2.63 2.44 1ajbB1 MET 400 HG3 0.01 -0.01 -0.39 -0.04 2.56 2.13 1ajbB1 MET 400 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.92 1ajbB1 SER 401 H -0.20 0.54 0.40 -0.55 8.46 8.66 1ajbB1 SER 401 HA 0.00 0.33 1.00 -0.75 4.49 5.07 1ajbB1 SER 401 HB2 -0.02 0.00 -0.21 -0.04 3.95 3.68 1ajbB1 SER 401 HB3 -0.06 -0.02 0.02 -0.04 3.93 3.83 1ajbB1 TYR 402 H 0.17 0.82 0.27 -0.55 8.29 9.00 1ajbB1 TYR 402 HA 0.05 0.08 0.71 -0.75 4.56 4.64 1ajbB1 TYR 402 HB2 0.04 0.05 0.23 -0.04 3.06 3.34 1ajbB1 TYR 402 HB3 0.05 -0.01 0.09 -0.04 2.98 3.07 1ajbB1 TYR 402 HD2 0.02 0.08 -0.07 -0.04 7.15 7.14 1ajbB1 TYR 402 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 1ajbB1 GLY 403 H 0.10 0.20 0.05 -0.55 8.43 8.24 1ajbB1 GLY 403 HA2 0.10 0.21 0.86 -0.51 4.01 4.67 1ajbB1 GLY 403 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 1ajbB1 ASN 404 H 0.12 0.07 0.09 -0.55 8.53 8.26 1ajbB1 ASN 404 HA 0.06 0.31 0.96 -0.75 4.76 5.33 1ajbB1 ASN 404 HB2 0.06 0.04 0.16 -0.04 2.88 3.10 1ajbB1 ASN 404 HB3 0.08 0.02 -0.02 -0.04 2.79 2.83 1ajbB1 ASN 404 HD21 0.14 0.35 -0.15 -0.04 7.03 7.33 1ajbB1 ASN 404 HD22 0.10 0.04 -0.18 -0.04 7.74 7.66 1ajbB1 SER 405 H 0.08 0.24 -0.10 -0.55 8.46 8.14 1ajbB1 SER 405 HA 0.04 0.06 0.43 -0.75 4.49 4.27 1ajbB1 SER 405 HB2 0.06 0.05 0.02 -0.04 3.95 4.04 1ajbB1 SER 405 HB3 0.08 0.07 0.05 -0.04 3.93 4.09 1ajbB1 GLU 406 H 0.03 0.10 0.13 -0.55 8.60 8.30 1ajbB1 GLU 406 HA 0.02 0.22 0.80 -0.75 4.29 4.58 1ajbB1 GLU 406 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1ajbB1 GLU 406 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 1ajbB1 GLU 406 HG2 0.00 0.08 0.05 -0.04 2.34 2.44 1ajbB1 GLU 406 HG3 0.02 -0.06 -0.13 -0.04 2.34 2.13 1ajbB1 GLU 407 H 0.02 -0.09 0.01 -0.55 8.60 7.99 1ajbB1 GLU 407 HA 0.00 0.22 0.71 -0.75 4.29 4.47 1ajbB1 GLU 407 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 1ajbB1 GLU 407 HB3 0.00 -0.16 0.19 -0.04 1.99 1.98 1ajbB1 GLU 407 HG2 0.00 0.08 -0.01 -0.04 2.34 2.38 1ajbB1 GLU 407 HG3 0.01 -0.10 -0.01 -0.04 2.34 2.20 1ajbB1 ASP 408 H -0.00 0.04 0.11 -0.55 8.40 8.01 1ajbB1 ASP 408 HA 0.00 0.10 0.19 -0.75 4.63 4.16 1ajbB1 ASP 408 HB2 -0.02 0.02 0.01 -0.04 2.71 2.69 1ajbB1 ASP 408 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 1ajbB1 SER 409 H 0.02 -0.02 -0.02 -0.55 8.46 7.89 1ajbB1 SER 409 HA 0.07 0.39 0.95 -0.75 4.49 5.15 1ajbB1 SER 409 HB2 0.02 -0.10 -0.05 -0.04 3.95 3.79 1ajbB1 SER 409 HB3 0.18 0.06 0.13 -0.04 3.93 4.26 1ajbB1 GLN 410 H 0.23 0.52 0.37 -0.55 8.47 9.04 1ajbB1 GLN 410 HA 0.16 0.06 0.74 -0.75 4.36 4.57 1ajbB1 GLN 410 HB2 0.22 0.10 0.19 -0.04 2.15 2.62 1ajbB1 GLN 410 HB3 0.27 -0.13 0.06 -0.04 2.02 2.18 1ajbB1 GLN 410 HG2 0.03 0.19 -0.01 -0.04 2.40 2.57 1ajbB1 GLN 410 HG3 0.14 -0.07 0.05 -0.04 2.39 2.47 1ajbB1 GLN 410 HE21 0.08 0.14 -0.13 -0.04 6.97 7.02 1ajbB1 GLN 410 HE22 0.05 0.12 -0.26 -0.04 7.69 7.56 1ajbB1 GLU 411 H 0.15 0.08 -0.02 -0.55 8.60 8.26 1ajbB1 GLU 411 HA 0.13 0.13 0.53 -0.75 4.29 4.33 1ajbB1 GLU 411 HB2 0.05 0.05 0.03 -0.04 2.09 2.17 1ajbB1 GLU 411 HB3 -0.04 0.01 0.13 -0.04 1.99 2.05 1ajbB1 GLU 411 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 1ajbB1 GLU 411 HG3 0.07 -0.01 -0.13 -0.04 2.34 2.22 1ajbB1 HIS 412 H -0.28 0.06 0.12 -0.55 8.41 7.77 1ajbB1 HIS 412 HA -0.41 0.07 0.73 -0.75 4.63 4.26 1ajbB1 HIS 412 HB2 -0.20 -0.02 -0.20 -0.04 3.26 2.80 1ajbB1 HIS 412 HB3 -0.30 0.21 0.17 -0.04 3.20 3.23 1ajbB1 HIS 412 HD2 -0.65 0.02 -0.06 -0.04 6.97 6.23 1ajbB1 HIS 412 HE1 -0.19 -0.39 0.12 -0.04 7.75 7.25 1ajbB1 THR 413 H 0.15 0.47 -0.06 -0.55 8.28 8.29 1ajbB1 THR 413 HA 0.10 0.16 0.74 -0.75 4.39 4.64 1ajbB1 THR 413 HB 0.11 -0.08 0.05 -0.04 4.32 4.36 1ajbB1 THR 413 HG23 0.10 0.03 -0.25 -0.04 1.22 1.05 1ajbB1 GLY 414 H 0.12 0.16 0.10 -0.55 8.43 8.27 1ajbB1 GLY 414 HA2 0.33 0.13 0.69 -0.51 4.01 4.65 1ajbB1 GLY 414 HA3 0.15 0.11 0.35 -0.51 4.01 4.11 1ajbB1 SER 415 H 0.16 -0.02 -0.23 -0.55 8.46 7.83 1ajbB1 SER 415 HA 0.08 0.04 0.42 -0.75 4.49 4.27 1ajbB1 SER 415 HB2 0.09 -0.03 0.11 -0.04 3.95 4.08 1ajbB1 SER 415 HB3 0.14 -0.10 0.06 -0.04 3.93 3.98 1ajbB1 GLN 416 H 0.07 0.06 0.21 -0.55 8.47 8.26 1ajbB1 GLN 416 HA 0.14 0.20 0.58 -0.75 4.36 4.53 1ajbB1 GLN 416 HB2 0.13 0.08 -0.05 -0.04 2.15 2.28 1ajbB1 GLN 416 HB3 0.06 -0.03 0.08 -0.04 2.02 2.10 1ajbB1 GLN 416 HG2 0.07 -0.10 0.05 -0.04 2.40 2.38 1ajbB1 GLN 416 HG3 0.09 0.00 -0.29 -0.04 2.39 2.16 1ajbB1 GLN 416 HE21 0.05 0.03 -0.04 -0.04 6.97 6.96 1ajbB1 GLN 416 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.62 1ajbB1 LEU 417 H 0.30 0.44 0.34 -0.55 8.37 8.90 1ajbB1 LEU 417 HA 0.12 0.04 0.82 -0.75 4.35 4.57 1ajbB1 LEU 417 HB2 0.10 -0.07 0.11 -0.04 1.64 1.74 1ajbB1 LEU 417 HB3 0.16 0.00 -0.26 -0.04 1.64 1.51 1ajbB1 LEU 417 HG 0.41 0.06 -0.02 -0.04 1.64 2.04 1ajbB1 LEU 417 HD13 0.21 0.07 -0.21 -0.04 0.93 0.96 1ajbB1 LEU 417 HD23 0.05 -0.02 -0.35 -0.04 0.89 0.53 1ajbB1 ARG 418 H 0.04 -0.03 0.20 -0.55 8.46 8.12 1ajbB1 ARG 418 HA -0.00 0.37 0.62 -0.75 4.34 4.58 1ajbB1 ARG 418 HB2 0.01 -0.09 0.15 -0.04 1.90 1.94 1ajbB1 ARG 418 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.72 1ajbB1 ARG 418 HG2 -0.04 0.05 -0.35 -0.04 1.67 1.28 1ajbB1 ARG 418 HG3 -0.01 0.12 0.03 -0.04 1.67 1.77 1ajbB1 ARG 418 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.09 1ajbB1 ARG 418 HD3 -0.00 -0.09 -0.10 -0.04 3.22 2.98 1ajbB1 ILE 419 H -0.09 0.51 0.28 -0.55 8.25 8.40 1ajbB1 ILE 419 HA -0.27 0.11 0.73 -0.75 4.18 4.00 1ajbB1 ILE 419 HB -0.87 -0.05 -0.03 -0.04 1.89 0.89 1ajbB1 ILE 419 HG12 -0.16 0.06 -0.21 -0.04 1.49 1.14 1ajbB1 ILE 419 HG13 -0.28 -0.01 -0.03 -0.04 1.21 0.85 1ajbB1 ILE 419 HG23 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1ajbB1 ILE 419 HD13 -0.24 -0.00 -0.11 -0.04 0.88 0.48 1ajbB1 ALA 420 H -0.12 0.53 0.32 -0.55 8.40 8.59 1ajbB1 ALA 420 HA -0.03 0.32 1.06 -0.75 4.34 4.93 1ajbB1 ALA 420 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1ajbB1 ALA 421 H 0.01 0.67 0.32 -0.55 8.40 8.86 1ajbB1 ALA 421 HA 0.01 0.22 0.96 -0.75 4.34 4.79 1ajbB1 ALA 421 HB3 -0.01 -0.00 -0.05 -0.04 1.41 1.31 1ajbB1 TYR 422 H 0.08 0.62 0.37 -0.55 8.29 8.81 1ajbB1 TYR 422 HA -0.01 0.09 0.77 -0.75 4.56 4.65 1ajbB1 TYR 422 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.96 1ajbB1 TYR 422 HB3 -0.01 -0.07 0.08 -0.04 2.98 2.93 1ajbB1 TYR 422 HD2 -0.01 -0.04 -0.04 -0.04 7.15 7.02 1ajbB1 TYR 422 HE2 -0.02 0.04 -0.47 -0.04 6.85 6.36 1ajbB1 GLY 423 H -0.52 0.19 0.17 -0.55 8.43 7.72 1ajbB1 GLY 423 HA2 -0.56 0.08 0.22 -0.51 4.01 3.24 1ajbB1 GLY 423 HA3 -0.27 0.38 0.89 -0.51 4.01 4.50 1ajbB1 PRO 424 HA -0.16 0.09 0.64 -0.51 4.44 4.50 1ajbB1 PRO 424 HB2 0.08 0.19 -0.25 -0.04 2.28 2.26 1ajbB1 PRO 424 HB3 -0.08 -0.02 -0.07 -0.04 2.02 1.80 1ajbB1 PRO 424 HG2 -0.01 -0.07 -0.12 -0.04 2.03 1.79 1ajbB1 PRO 424 HG3 -0.04 0.16 -0.04 -0.04 2.03 2.07 1ajbB1 PRO 424 HD2 -0.13 0.13 -0.13 -0.04 3.68 3.50 1ajbB1 PRO 424 HD3 -0.14 0.20 0.00 -0.04 3.65 3.68 1ajbB1 HIS 425 H -0.26 0.57 0.39 -0.55 8.41 8.57 1ajbB1 HIS 425 HA -0.03 -0.05 0.33 -0.75 4.63 4.12 1ajbB1 HIS 425 HB2 -0.03 0.27 -0.10 -0.04 3.26 3.36 1ajbB1 HIS 425 HB3 -0.02 -0.11 0.12 -0.04 3.20 3.16 1ajbB1 HIS 425 HD2 -0.04 0.02 -0.27 -0.04 6.97 6.64 1ajbB1 HIS 425 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1ajbB1 ALA 426 H -0.05 0.51 -0.34 -0.55 8.40 7.97 1ajbB1 ALA 426 HA 0.00 0.06 0.11 -0.75 4.34 3.76 1ajbB1 ALA 426 HB3 -0.04 0.03 -0.19 -0.04 1.41 1.16 1ajbB1 ALA 427 H -0.03 0.11 -0.28 -0.55 8.40 7.66 1ajbB1 ALA 427 HA -0.00 0.03 0.29 -0.75 4.34 3.91 1ajbB1 ALA 427 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1ajbB1 ASN 428 H 0.04 0.50 -0.51 -0.55 8.53 8.00 1ajbB1 ASN 428 HA 0.04 0.05 0.26 -0.75 4.76 4.35 1ajbB1 ASN 428 HB2 0.06 0.18 -0.00 -0.04 2.88 3.08 1ajbB1 ASN 428 HB3 0.06 -0.08 0.06 -0.04 2.79 2.79 1ajbB1 ASN 428 HD21 0.16 -0.05 -0.00 -0.04 7.03 7.10 1ajbB1 ASN 428 HD22 0.14 0.30 0.10 -0.04 7.74 8.23 1ajbB1 VAL 429 H 0.02 0.55 -0.49 -0.55 8.24 7.77 1ajbB1 VAL 429 HA 0.04 0.12 0.77 -0.75 4.13 4.31 1ajbB1 VAL 429 HB -0.04 -0.14 -0.15 -0.04 2.12 1.75 1ajbB1 VAL 429 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 1ajbB1 VAL 429 HG23 -0.01 0.08 -0.41 -0.04 0.95 0.57 1ajbB1 VAL 430 H 0.02 0.45 -0.15 -0.55 8.24 8.01 1ajbB1 VAL 430 HA 0.02 0.18 0.15 -0.75 4.13 3.72 1ajbB1 VAL 430 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1ajbB1 VAL 430 HG13 0.02 0.01 0.07 -0.04 0.97 1.02 1ajbB1 VAL 430 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 1ajbB1 GLY 431 H 0.03 0.14 0.29 -0.55 8.43 8.34 1ajbB1 GLY 431 HA2 0.03 -0.04 0.37 -0.51 4.01 3.85 1ajbB1 GLY 431 HA3 0.03 0.12 0.48 -0.51 4.01 4.14 1ajbB1 LEU 432 H 0.05 0.10 0.19 -0.55 8.37 8.16 1ajbB1 LEU 432 HA 0.08 0.36 0.97 -0.75 4.35 5.01 1ajbB1 LEU 432 HB2 0.05 -0.07 0.10 -0.04 1.64 1.68 1ajbB1 LEU 432 HB3 0.05 -0.03 0.18 -0.04 1.64 1.81 1ajbB1 LEU 432 HG 0.08 0.03 -0.14 -0.04 1.64 1.57 1ajbB1 LEU 432 HD13 0.09 0.05 0.04 -0.04 0.93 1.06 1ajbB1 LEU 432 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.87 1ajbB1 THR 433 H 0.15 0.44 0.34 -0.55 8.28 8.66 1ajbB1 THR 433 HA 0.10 0.17 0.71 -0.75 4.39 4.62 1ajbB1 THR 433 HB 0.15 -0.09 0.14 -0.04 4.32 4.48 1ajbB1 THR 433 HG23 0.08 0.12 -0.29 -0.04 1.22 1.09 1ajbB1 ASP 434 H 0.12 0.22 0.23 -0.55 8.40 8.43 1ajbB1 ASP 434 HA 0.03 0.08 1.12 -0.75 4.63 5.10 1ajbB1 ASP 434 HB2 0.07 0.08 0.04 -0.04 2.71 2.86 1ajbB1 ASP 434 HB3 0.05 -0.06 0.08 -0.04 2.70 2.74 1ajbB1 GLN 435 H -0.21 0.67 0.32 -0.55 8.47 8.71 1ajbB1 GLN 435 HA -0.03 0.08 0.38 -0.75 4.36 4.04 1ajbB1 GLN 435 HB2 -0.41 0.19 0.22 -0.04 2.15 2.10 1ajbB1 GLN 435 HB3 -0.10 -0.04 0.11 -0.04 2.02 1.95 1ajbB1 GLN 435 HG2 0.28 -0.03 -0.11 -0.04 2.40 2.50 1ajbB1 GLN 435 HG3 0.21 -0.00 0.05 -0.04 2.39 2.60 1ajbB1 GLN 435 HE21 0.23 0.31 0.17 -0.04 6.97 7.64 1ajbB1 GLN 435 HE22 0.41 0.01 0.02 -0.04 7.69 8.09 1ajbB1 THR 436 H 0.01 0.06 -0.25 -0.55 8.28 7.55 1ajbB1 THR 436 HA 0.15 0.35 0.36 -0.75 4.39 4.50 1ajbB1 THR 436 HB 0.17 0.17 -0.05 -0.04 4.32 4.57 1ajbB1 THR 436 HG23 -0.05 -0.01 -0.27 -0.04 1.22 0.85 1ajbB1 ASP 437 H 0.16 0.22 -0.33 -0.55 8.40 7.90 1ajbB1 ASP 437 HA 0.27 0.06 0.35 -0.75 4.63 4.55 1ajbB1 ASP 437 HB2 0.17 0.19 0.17 -0.04 2.71 3.20 1ajbB1 ASP 437 HB3 0.14 0.07 0.05 -0.04 2.70 2.92 1ajbB1 LEU 438 H 0.26 0.30 -0.36 -0.55 8.37 8.02 1ajbB1 LEU 438 HA 0.15 0.04 0.17 -0.75 4.35 3.95 1ajbB1 LEU 438 HB2 0.30 -0.04 0.08 -0.04 1.64 1.94 1ajbB1 LEU 438 HB3 0.34 0.13 0.16 -0.04 1.64 2.23 1ajbB1 LEU 438 HG 0.12 0.04 -0.12 -0.04 1.64 1.64 1ajbB1 LEU 438 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1ajbB1 LEU 438 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.73 1ajbB1 PHE 439 H 0.36 0.21 -0.31 -0.55 8.34 8.04 1ajbB1 PHE 439 HA 0.04 0.10 0.37 -0.75 4.62 4.37 1ajbB1 PHE 439 HB2 0.02 0.02 0.04 -0.04 3.15 3.18 1ajbB1 PHE 439 HB3 -0.05 0.18 0.18 -0.04 3.06 3.33 1ajbB1 PHE 439 HD2 -0.81 0.04 -0.20 -0.04 7.28 6.27 1ajbB1 PHE 439 HE2 -0.39 -0.04 -0.14 -0.04 7.38 6.77 1ajbB1 PHE 439 HZ -0.17 -0.00 -0.17 -0.04 7.32 6.94 1ajbB1 TYR 440 H 0.34 0.29 -0.03 -0.55 8.29 8.34 1ajbB1 TYR 440 HA -0.22 0.03 0.37 -0.75 4.56 3.99 1ajbB1 TYR 440 HB2 0.08 0.04 0.17 -0.04 3.06 3.31 1ajbB1 TYR 440 HB3 0.02 -0.02 0.02 -0.04 2.98 2.96 1ajbB1 TYR 440 HD2 0.14 0.10 0.04 -0.04 7.15 7.39 1ajbB1 TYR 440 HE2 0.13 0.06 0.04 -0.04 6.85 7.04 1ajbB1 THR 441 H 0.12 0.65 -0.10 -0.55 8.28 8.40 1ajbB1 THR 441 HA 0.01 -0.00 0.47 -0.75 4.39 4.11 1ajbB1 THR 441 HB 0.06 0.08 0.03 -0.04 4.32 4.44 1ajbB1 THR 441 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1ajbB1 MET 442 H -0.06 0.57 -0.16 -0.55 8.47 8.27 1ajbB1 MET 442 HA -0.06 0.03 0.21 -0.75 4.52 3.95 1ajbB1 MET 442 HB2 -0.11 0.11 0.16 -0.04 2.15 2.27 1ajbB1 MET 442 HB3 0.01 -0.06 0.03 -0.04 2.03 1.96 1ajbB1 MET 442 HG2 0.04 -0.06 -0.06 -0.04 2.63 2.51 1ajbB1 MET 442 HG3 0.05 0.39 0.08 -0.04 2.56 3.04 1ajbB1 MET 442 HE3 0.23 -0.01 -0.17 -0.04 2.10 2.11 1ajbB1 LYS 443 H -0.36 0.59 -0.07 -0.55 8.42 8.03 1ajbB1 LYS 443 HA -0.26 -0.02 0.31 -0.75 4.32 3.61 1ajbB1 LYS 443 HB2 -0.88 0.08 0.06 -0.04 1.87 1.09 1ajbB1 LYS 443 HB3 -0.37 0.02 0.14 -0.04 1.79 1.54 1ajbB1 LYS 443 HG2 -0.18 0.14 -0.08 -0.04 1.46 1.30 1ajbB1 LYS 443 HG3 -0.29 -0.05 -0.03 -0.04 1.46 1.04 1ajbB1 LYS 443 HD2 -0.11 -0.01 -0.10 -0.04 1.69 1.42 1ajbB1 LYS 443 HD3 -0.90 -0.01 -0.12 -0.04 1.68 0.60 1ajbB1 LYS 443 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.78 1ajbB1 LYS 443 HE3 -0.22 0.00 -0.02 -0.04 2.99 2.71 1ajbB1 ALA 444 H -0.15 0.60 -0.06 -0.55 8.40 8.25 1ajbB1 ALA 444 HA -0.10 0.03 0.34 -0.75 4.34 3.85 1ajbB1 ALA 444 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 1ajbB1 ALA 445 H -0.22 0.62 -0.16 -0.55 8.40 8.09 1ajbB1 ALA 445 HA -0.90 -0.00 0.39 -0.75 4.34 3.07 1ajbB1 ALA 445 HB3 -0.14 0.00 0.07 -0.04 1.41 1.30 1ajbB1 LEU 446 H -0.13 0.47 -0.12 -0.55 8.37 8.05 1ajbB1 LEU 446 HA -0.05 0.29 0.50 -0.75 4.35 4.34 1ajbB1 LEU 446 HB2 -0.08 0.23 0.14 -0.04 1.64 1.88 1ajbB1 LEU 446 HB3 -0.06 -0.09 -0.10 -0.04 1.64 1.35 1ajbB1 LEU 446 HG -0.00 0.03 -0.08 -0.04 1.64 1.54 1ajbB1 LEU 446 HD13 -0.02 0.05 -0.27 -0.04 0.93 0.66 1ajbB1 LEU 446 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 1ajbB1 GLY 447 H -0.11 0.23 -0.41 -0.55 8.43 7.60 1ajbB1 GLY 447 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.69 1ajbB1 GLY 447 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1ajbB1 LEU 448 H -0.08 0.34 -0.06 -0.55 8.37 8.02 1ajbB1 LEU 448 HA -0.03 0.06 0.41 -0.75 4.35 4.03 1ajbB1 LEU 448 HB2 -0.11 -0.06 0.10 -0.04 1.64 1.53 1ajbB1 LEU 448 HB3 -0.06 0.01 -0.12 -0.04 1.64 1.43 1ajbB1 LEU 448 HG -0.05 0.03 -0.25 -0.04 1.64 1.33 1ajbB1 LEU 448 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 1ajbB1 LEU 448 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.62 1ajbB1 LYS 449 H -0.01 0.16 0.08 -0.55 8.42 8.09 1ajbB1 LYS 449 HA -0.00 0.19 0.62 -0.75 4.32 4.37 1ajbB1 LYS 449 HB2 -0.00 0.02 0.08 -0.04 1.87 1.94 1ajbB1 LYS 449 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 1ajbB1 LYS 449 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 1ajbB1 LYS 449 HG3 -0.01 0.27 -0.19 -0.04 1.46 1.50 1ajbB1 LYS 449 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1ajbB1 LYS 449 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.56 1ajbB1 LYS 449 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 1ajbB1 LYS 449 HE3 -0.00 0.13 0.00 -0.04 2.99 3.08