============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 16 1.000 11.788 22.949 -13.748 -99.200 -91.000 PHE 39 1.000 3.674 40.325 -5.879 -99.200 -91.000 PHE 40 1.000 6.068 34.535 -12.645 -99.200 -91.000 TYR 41 0.840 -0.291 32.472 -6.943 -99.200 -91.000 HIS 45 0.900 5.091 23.973 -8.093 -99.200 -91.000 PHE 59 1.000 10.787 23.866 13.051 -99.200 -91.000 HIS 60 0.900 6.173 27.011 11.463 -99.200 -91.000 TRP 69 1.040 13.819 31.124 25.677 -99.200 -91.000 TRP6 69 1.020 13.764 33.422 25.123 -99.200 -91.000 TYR 76 0.840 13.296 37.468 18.742 -99.200 -91.000 HIS 80 0.900 22.058 31.177 20.730 -99.200 -91.000 TYR 88 0.840 11.313 29.338 16.170 -99.200 -91.000 TYR 89 0.840 14.687 35.531 12.194 -99.200 -91.000 PHE 101 1.000 15.040 26.640 11.516 -99.200 -91.000 TYR 103 0.840 16.069 25.753 5.688 -99.200 -91.000 PHE 108 1.000 26.780 29.927 2.719 -99.200 -91.000 HIS 112 0.900 31.572 28.239 1.843 -99.200 -91.000 HIS 122 0.900 29.162 34.420 2.903 -99.200 -91.000 TRP 127 1.040 20.126 22.355 10.596 -99.200 -91.000 TRP6 127 1.020 18.216 22.749 9.241 -99.200 -91.000 HIS 133 0.900 11.349 19.472 16.380 -99.200 -91.000 PHE 136 1.000 12.689 21.335 10.450 -99.200 -91.000 PHE 139 1.000 10.376 18.579 3.754 -99.200 -91.000 TYR 143 0.840 11.104 24.011 0.125 -99.200 -91.000 TYR 144 0.840 19.286 26.510 0.306 -99.200 -91.000 TRP 145 1.040 20.644 21.173 -1.594 -99.200 -91.000 TRP6 145 1.020 21.893 23.069 -2.270 -99.200 -91.000 PHE 148 1.000 20.676 26.360 -6.522 -99.200 -91.000 TYR 158 0.840 11.899 36.772 -13.263 -99.200 -91.000 PHE 168 1.000 22.490 39.163 -17.685 -99.200 -91.000 PHE 169 1.000 18.896 37.954 -14.360 -99.200 -91.000 HIS 172 0.900 26.892 36.240 -12.157 -99.200 -91.000 PHE 173 1.000 19.962 30.345 -7.187 -99.200 -91.000 TYR 187 0.840 2.298 36.099 9.172 -99.200 -91.000 TYR 189 0.840 -8.331 31.375 16.164 -99.200 -91.000 TYR 193 0.840 -3.697 38.279 15.713 -99.200 -91.000 PHE 209 1.000 7.157 42.240 6.844 -99.200 -91.000 TRP 211 1.040 5.066 51.353 3.067 -99.200 -91.000 TRP6 211 1.020 7.008 51.936 1.874 -99.200 -91.000 HIS 212 0.900 7.612 43.749 2.291 -99.200 -91.000 TYR 222 0.840 2.639 26.330 0.489 -99.200 -91.000 TYR 237 0.840 -0.797 49.235 -0.819 -99.200 -91.000 TYR 247 0.840 6.982 27.014 -4.623 -99.200 -91.000 TYR 254 0.840 22.056 42.594 -7.532 -99.200 -91.000 HIS 257 0.900 21.700 48.952 -8.978 -99.200 -91.000 TYR 262 0.840 11.706 46.106 -19.398 -99.200 -91.000 TYR 263 0.840 11.453 42.230 -16.327 -99.200 -91.000 HIS 268 0.900 5.869 42.522 -1.501 -99.200 -91.000 TRP 272 1.040 -5.109 40.568 12.332 -99.200 -91.000 TRP6 272 1.020 -7.396 40.922 12.712 -99.200 -91.000 PHE 282 1.000 15.561 29.374 -2.421 -99.200 -91.000 PHE 283 1.000 12.935 36.331 1.371 -99.200 -91.000 TYR 288 0.840 30.390 39.273 0.802 -99.200 -91.000 PHE 295 1.000 20.025 44.122 -18.332 -99.200 -91.000 TYR 311 0.840 22.229 39.334 -4.203 -99.200 -91.000 TYR 314 0.840 20.065 43.882 -2.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjsA1 SER 3 HA 0.01 -0.04 0.12 -0.75 4.49 3.83 2bjsA1 SER 3 HB2 0.00 -0.13 0.14 -0.04 3.95 3.92 2bjsA1 SER 3 HB3 0.00 -0.02 0.05 -0.04 3.93 3.93 2bjsA1 VAL 4 H 0.01 0.12 0.09 -0.55 8.24 7.91 2bjsA1 VAL 4 HA 0.02 0.16 0.73 -0.75 4.13 4.29 2bjsA1 VAL 4 HB 0.01 -0.06 0.06 -0.04 2.12 2.08 2bjsA1 VAL 4 HG13 0.04 0.07 -0.13 -0.04 0.97 0.91 2bjsA1 VAL 4 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.76 2bjsA1 SER 5 H 0.02 0.19 0.16 -0.55 8.46 8.28 2bjsA1 SER 5 HA 0.01 0.05 0.39 -0.75 4.49 4.18 2bjsA1 SER 5 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2bjsA1 SER 5 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 2bjsA1 LYS 6 H 0.01 0.10 0.17 -0.55 8.42 8.14 2bjsA1 LYS 6 HA 0.00 0.14 0.84 -0.75 4.32 4.54 2bjsA1 LYS 6 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 2bjsA1 LYS 6 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 2bjsA1 LYS 6 HG2 0.01 0.22 -0.22 -0.04 1.46 1.43 2bjsA1 LYS 6 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2bjsA1 LYS 6 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2bjsA1 LYS 6 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2bjsA1 LYS 6 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2bjsA1 LYS 6 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2bjsA1 ALA 7 H -0.01 0.70 0.12 -0.55 8.40 8.66 2bjsA1 ALA 7 HA 0.00 0.02 0.46 -0.75 4.34 4.07 2bjsA1 ALA 7 HB3 -0.02 0.01 -0.24 -0.04 1.41 1.12 2bjsA1 ASN 8 H 0.02 0.13 0.12 -0.55 8.53 8.25 2bjsA1 ASN 8 HA 0.03 0.03 0.45 -0.75 4.76 4.51 2bjsA1 ASN 8 HB2 0.02 0.01 0.14 -0.04 2.88 3.01 2bjsA1 ASN 8 HB3 0.02 -0.02 0.23 -0.04 2.79 2.98 2bjsA1 ASN 8 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 2bjsA1 ASN 8 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 2bjsA1 VAL 9 H 0.06 0.20 0.09 -0.55 8.24 8.04 2bjsA1 VAL 9 HA 0.10 0.37 0.83 -0.75 4.13 4.68 2bjsA1 VAL 9 HB 0.11 -0.05 0.09 -0.04 2.12 2.23 2bjsA1 VAL 9 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 2bjsA1 VAL 9 HG23 -0.01 0.01 -0.38 -0.04 0.95 0.53 2bjsA1 PRO 10 HA 0.09 0.03 0.42 -0.51 4.44 4.47 2bjsA1 PRO 10 HB2 0.04 0.05 -0.12 -0.04 2.28 2.20 2bjsA1 PRO 10 HB3 0.03 0.01 0.06 -0.04 2.02 2.09 2bjsA1 PRO 10 HG2 0.07 -0.00 0.06 -0.04 2.03 2.12 2bjsA1 PRO 10 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2bjsA1 PRO 10 HD2 0.12 0.42 0.35 -0.04 3.68 4.52 2bjsA1 PRO 10 HD3 0.06 0.11 -0.09 -0.04 3.65 3.69 2bjsA1 LYS 11 H 0.09 0.13 0.20 -0.55 8.42 8.29 2bjsA1 LYS 11 HA 0.23 0.23 0.92 -0.75 4.32 4.95 2bjsA1 LYS 11 HB2 0.07 -0.03 0.17 -0.04 1.87 2.03 2bjsA1 LYS 11 HB3 0.10 -0.05 -0.02 -0.04 1.79 1.77 2bjsA1 LYS 11 HG2 0.12 0.03 -0.04 -0.04 1.46 1.53 2bjsA1 LYS 11 HG3 0.11 0.05 -0.00 -0.04 1.46 1.57 2bjsA1 LYS 11 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2bjsA1 LYS 11 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 2bjsA1 LYS 11 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 2bjsA1 LYS 11 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2bjsA1 ILE 12 H 0.22 0.82 0.31 -0.55 8.25 9.06 2bjsA1 ILE 12 HA 0.02 0.09 0.73 -0.75 4.18 4.27 2bjsA1 ILE 12 HB 0.05 0.01 0.02 -0.04 1.89 1.93 2bjsA1 ILE 12 HG12 -0.10 0.01 -0.20 -0.04 1.49 1.15 2bjsA1 ILE 12 HG13 -0.01 0.02 -0.36 -0.04 1.21 0.82 2bjsA1 ILE 12 HG23 -0.12 -0.00 -0.24 -0.04 0.93 0.53 2bjsA1 ILE 12 HD13 -0.75 0.02 -0.27 -0.04 0.88 -0.17 2bjsA1 ASP 13 H 0.04 0.21 0.12 -0.55 8.40 8.22 2bjsA1 ASP 13 HA 0.09 0.13 0.59 -0.75 4.63 4.68 2bjsA1 ASP 13 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 2bjsA1 ASP 13 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 2bjsA1 VAL 14 H 0.15 0.55 0.30 -0.55 8.24 8.69 2bjsA1 VAL 14 HA 0.06 0.13 0.59 -0.75 4.13 4.16 2bjsA1 VAL 14 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 2bjsA1 VAL 14 HG13 0.17 0.05 -0.05 -0.04 0.97 1.10 2bjsA1 VAL 14 HG23 0.27 0.06 -0.10 -0.04 0.95 1.14 2bjsA1 SER 15 H 0.12 0.04 -0.20 -0.55 8.46 7.88 2bjsA1 SER 15 HA 0.37 0.10 0.29 -0.75 4.49 4.50 2bjsA1 SER 15 HB2 0.08 -0.03 0.07 -0.04 3.95 4.04 2bjsA1 SER 15 HB3 0.08 0.15 0.19 -0.04 3.93 4.32 2bjsA1 PRO 16 HA 0.08 -0.01 0.42 -0.51 4.44 4.42 2bjsA1 PRO 16 HB2 0.03 0.10 -0.22 -0.04 2.28 2.15 2bjsA1 PRO 16 HB3 0.03 -0.09 -0.06 -0.04 2.02 1.87 2bjsA1 PRO 16 HG2 0.03 0.12 -0.03 -0.04 2.03 2.10 2bjsA1 PRO 16 HG3 0.04 -0.02 -0.03 -0.04 2.03 1.98 2bjsA1 PRO 16 HD2 0.06 0.25 -0.25 -0.04 3.68 3.70 2bjsA1 PRO 16 HD3 0.07 -0.01 -0.08 -0.04 3.65 3.58 2bjsA1 LEU 17 H 0.05 0.56 -0.34 -0.55 8.37 8.09 2bjsA1 LEU 17 HA -0.03 0.03 0.43 -0.75 4.35 4.03 2bjsA1 LEU 17 HB2 -0.20 0.13 0.03 -0.04 1.64 1.55 2bjsA1 LEU 17 HB3 -0.16 0.05 0.11 -0.04 1.64 1.59 2bjsA1 LEU 17 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 2bjsA1 LEU 17 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.84 2bjsA1 LEU 17 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 2bjsA1 PHE 18 H 0.23 0.41 -0.34 -0.55 8.34 8.09 2bjsA1 PHE 18 HA 0.04 0.11 0.71 -0.75 4.62 4.73 2bjsA1 PHE 18 HB2 0.04 0.10 0.08 -0.04 3.15 3.33 2bjsA1 PHE 18 HB3 0.04 -0.06 0.11 -0.04 3.06 3.10 2bjsA1 PHE 18 HD2 0.05 0.03 0.01 -0.04 7.28 7.33 2bjsA1 PHE 18 HE2 0.07 -0.03 -0.14 -0.04 7.38 7.23 2bjsA1 PHE 18 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.30 2bjsA1 GLY 19 H 0.10 0.41 -0.31 -0.55 8.43 8.08 2bjsA1 GLY 19 HA2 0.08 0.20 0.77 -0.51 4.01 4.55 2bjsA1 GLY 19 HA3 0.07 -0.13 0.30 -0.51 4.01 3.75 2bjsA1 ASP 20 H 0.04 0.07 0.12 -0.55 8.40 8.08 2bjsA1 ASP 20 HA 0.03 0.28 0.74 -0.75 4.63 4.92 2bjsA1 ASP 20 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2bjsA1 ASP 20 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 2bjsA1 ASP 21 H 0.03 0.18 -0.04 -0.55 8.40 8.02 2bjsA1 ASP 21 HA 0.02 0.15 0.85 -0.75 4.63 4.89 2bjsA1 ASP 21 HB2 0.02 0.06 0.10 -0.04 2.71 2.85 2bjsA1 ASP 21 HB3 0.02 0.02 0.21 -0.04 2.70 2.92 2bjsA1 GLN 22 H 0.01 0.29 0.11 -0.55 8.47 8.34 2bjsA1 GLN 22 HA 0.01 0.14 0.25 -0.75 4.36 4.01 2bjsA1 GLN 22 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2bjsA1 GLN 22 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 2bjsA1 GLN 22 HG2 0.01 0.07 0.09 -0.04 2.40 2.52 2bjsA1 GLN 22 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2bjsA1 GLN 22 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 2bjsA1 GLN 22 HE22 0.01 0.08 0.03 -0.04 7.69 7.78 2bjsA1 ALA 23 H 0.01 0.10 -0.05 -0.55 8.40 7.91 2bjsA1 ALA 23 HA 0.00 0.14 0.52 -0.75 4.34 4.25 2bjsA1 ALA 23 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 2bjsA1 ALA 24 H 0.01 0.06 -0.27 -0.55 8.40 7.65 2bjsA1 ALA 24 HA 0.00 0.07 0.38 -0.75 4.34 4.04 2bjsA1 ALA 24 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 2bjsA1 LYS 25 H 0.01 0.50 -0.17 -0.55 8.42 8.20 2bjsA1 LYS 25 HA -0.00 -0.00 0.46 -0.75 4.32 4.03 2bjsA1 LYS 25 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 2bjsA1 LYS 25 HB3 0.00 -0.01 -0.07 -0.04 1.79 1.67 2bjsA1 LYS 25 HG2 0.01 -0.01 -0.30 -0.04 1.46 1.12 2bjsA1 LYS 25 HG3 0.02 0.05 -0.12 -0.04 1.46 1.36 2bjsA1 LYS 25 HD2 0.01 -0.10 -0.10 -0.04 1.69 1.46 2bjsA1 LYS 25 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2bjsA1 LYS 25 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 2bjsA1 LYS 25 HE3 0.02 0.03 -0.15 -0.04 2.99 2.85 2bjsA1 MET 26 H -0.00 0.48 -0.13 -0.55 8.47 8.27 2bjsA1 MET 26 HA -0.01 0.05 0.55 -0.75 4.52 4.36 2bjsA1 MET 26 HB2 -0.00 0.07 0.18 -0.04 2.15 2.36 2bjsA1 MET 26 HB3 -0.00 -0.00 0.03 -0.04 2.03 2.01 2bjsA1 MET 26 HG2 -0.00 0.12 0.07 -0.04 2.63 2.78 2bjsA1 MET 26 HG3 -0.00 -0.05 0.01 -0.04 2.56 2.47 2bjsA1 MET 26 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 2bjsA1 ARG 27 H -0.01 0.48 -0.16 -0.55 8.46 8.22 2bjsA1 ARG 27 HA -0.02 0.05 0.47 -0.75 4.34 4.09 2bjsA1 ARG 27 HB2 -0.01 0.07 0.15 -0.04 1.90 2.06 2bjsA1 ARG 27 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 2bjsA1 ARG 27 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 2bjsA1 ARG 27 HG3 -0.01 0.13 0.03 -0.04 1.67 1.78 2bjsA1 ARG 27 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2bjsA1 ARG 27 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2bjsA1 VAL 28 H -0.02 0.44 -0.18 -0.55 8.24 7.92 2bjsA1 VAL 28 HA -0.07 0.02 0.58 -0.75 4.13 3.91 2bjsA1 VAL 28 HB -0.04 0.14 0.17 -0.04 2.12 2.35 2bjsA1 VAL 28 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.71 2bjsA1 VAL 28 HG23 -0.01 0.05 0.07 -0.04 0.95 1.02 2bjsA1 ALA 29 H -0.04 0.60 -0.06 -0.55 8.40 8.35 2bjsA1 ALA 29 HA -0.10 0.00 0.38 -0.75 4.34 3.86 2bjsA1 ALA 29 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2bjsA1 GLN 30 H -0.04 0.53 -0.23 -0.55 8.47 8.18 2bjsA1 GLN 30 HA -0.02 0.06 0.43 -0.75 4.36 4.08 2bjsA1 GLN 30 HB2 -0.01 0.05 0.11 -0.04 2.15 2.25 2bjsA1 GLN 30 HB3 -0.03 0.10 0.11 -0.04 2.02 2.15 2bjsA1 GLN 30 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 2bjsA1 GLN 30 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2bjsA1 GLN 30 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 2bjsA1 GLN 30 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 2bjsA1 GLN 31 H -0.10 0.39 -0.24 -0.55 8.47 7.97 2bjsA1 GLN 31 HA -0.11 0.00 0.53 -0.75 4.36 4.03 2bjsA1 GLN 31 HB2 -0.17 0.16 0.16 -0.04 2.15 2.26 2bjsA1 GLN 31 HB3 -0.16 -0.07 0.00 -0.04 2.02 1.75 2bjsA1 GLN 31 HG2 -0.06 -0.06 0.04 -0.04 2.40 2.29 2bjsA1 GLN 31 HG3 -0.06 0.20 0.13 -0.04 2.39 2.62 2bjsA1 GLN 31 HE21 -0.03 -0.10 -0.01 -0.04 6.97 6.80 2bjsA1 GLN 31 HE22 -0.04 0.28 -0.13 -0.04 7.69 7.75 2bjsA1 ILE 32 H -0.27 0.55 -0.15 -0.55 8.25 7.83 2bjsA1 ILE 32 HA -0.69 -0.01 0.42 -0.75 4.18 3.14 2bjsA1 ILE 32 HB -0.33 0.14 0.05 -0.04 1.89 1.70 2bjsA1 ILE 32 HG12 -1.04 -0.05 -0.08 -0.04 1.49 0.28 2bjsA1 ILE 32 HG13 -0.48 0.10 -0.06 -0.04 1.21 0.73 2bjsA1 ILE 32 HG23 -0.80 -0.01 -0.22 -0.04 0.93 -0.14 2bjsA1 ILE 32 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 2bjsA1 ASP 33 H -0.13 0.68 -0.08 -0.55 8.40 8.32 2bjsA1 ASP 33 HA -0.12 0.02 0.40 -0.75 4.63 4.17 2bjsA1 ASP 33 HB2 0.11 0.04 0.13 -0.04 2.71 2.95 2bjsA1 ASP 33 HB3 0.01 0.08 0.19 -0.04 2.70 2.94 2bjsA1 ALA 34 H -0.10 0.57 -0.14 -0.55 8.40 8.19 2bjsA1 ALA 34 HA -0.05 0.04 0.36 -0.75 4.34 3.93 2bjsA1 ALA 34 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 2bjsA1 ALA 35 H -0.16 0.55 -0.17 -0.55 8.40 8.08 2bjsA1 ALA 35 HA -0.03 -0.03 0.47 -0.75 4.34 3.99 2bjsA1 ALA 35 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 2bjsA1 SER 36 H -0.25 0.58 -0.26 -0.55 8.46 7.98 2bjsA1 SER 36 HA -0.18 -0.05 0.27 -0.75 4.49 3.76 2bjsA1 SER 36 HB2 -1.02 0.12 0.08 -0.04 3.95 3.10 2bjsA1 SER 36 HB3 -0.95 -0.07 0.04 -0.04 3.93 2.90 2bjsA1 ARG 37 H -0.18 0.38 -0.29 -0.55 8.46 7.83 2bjsA1 ARG 37 HA -0.13 0.16 0.77 -0.75 4.34 4.38 2bjsA1 ARG 37 HB2 -0.08 0.01 0.07 -0.04 1.90 1.86 2bjsA1 ARG 37 HB3 -0.08 -0.09 0.12 -0.04 1.80 1.71 2bjsA1 ARG 37 HG2 -0.36 0.04 0.03 -0.04 1.67 1.34 2bjsA1 ARG 37 HG3 -0.17 0.05 -0.01 -0.04 1.67 1.50 2bjsA1 ARG 37 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 2bjsA1 ARG 37 HD3 0.00 -0.03 -0.18 -0.04 3.22 2.98 2bjsA1 ASP 38 H -0.07 0.22 -0.37 -0.55 8.40 7.64 2bjsA1 ASP 38 HA -0.02 0.07 0.72 -0.75 4.63 4.64 2bjsA1 ASP 38 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 2bjsA1 ASP 38 HB3 -0.01 -0.02 0.33 -0.04 2.70 2.96 2bjsA1 THR 39 H 0.02 0.15 0.27 -0.55 8.28 8.17 2bjsA1 THR 39 HA 0.03 0.11 0.41 -0.75 4.39 4.19 2bjsA1 THR 39 HB 0.11 -0.02 0.04 -0.04 4.32 4.41 2bjsA1 THR 39 HG23 0.03 -0.05 0.08 -0.04 1.22 1.24 2bjsA1 GLY 40 H 0.00 0.44 0.02 -0.55 8.43 8.34 2bjsA1 GLY 40 HA2 -0.10 0.06 0.32 -0.51 4.01 3.78 2bjsA1 GLY 40 HA3 -0.12 0.14 0.61 -0.51 4.01 4.13 2bjsA1 PHE 41 H 0.16 0.11 -0.05 -0.55 8.34 8.00 2bjsA1 PHE 41 HA -0.10 0.42 0.87 -0.75 4.62 5.05 2bjsA1 PHE 41 HB2 -0.07 -0.05 -0.06 -0.04 3.15 2.93 2bjsA1 PHE 41 HB3 -0.17 -0.06 -0.11 -0.04 3.06 2.68 2bjsA1 PHE 41 HD2 -0.16 0.01 -0.23 -0.04 7.28 6.86 2bjsA1 PHE 41 HE2 -0.21 -0.01 -0.18 -0.04 7.38 6.93 2bjsA1 PHE 41 HZ -0.79 -0.01 -0.16 -0.04 7.32 6.32 2bjsA1 PHE 42 H -0.19 0.55 0.34 -0.55 8.34 8.48 2bjsA1 PHE 42 HA 0.02 0.11 0.53 -0.75 4.62 4.51 2bjsA1 PHE 42 HB2 0.02 0.11 0.07 -0.04 3.15 3.30 2bjsA1 PHE 42 HB3 -0.03 0.04 -0.10 -0.04 3.06 2.93 2bjsA1 PHE 42 HD2 -0.02 0.05 -0.43 -0.04 7.28 6.84 2bjsA1 PHE 42 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.11 2bjsA1 PHE 42 HZ -0.10 -0.02 -0.10 -0.04 7.32 7.05 2bjsA1 TYR 43 H 0.31 0.65 0.19 -0.55 8.29 8.89 2bjsA1 TYR 43 HA 0.04 0.31 1.02 -0.75 4.56 5.17 2bjsA1 TYR 43 HB2 0.10 0.02 0.05 -0.04 3.06 3.20 2bjsA1 TYR 43 HB3 0.11 -0.09 -0.15 -0.04 2.98 2.81 2bjsA1 TYR 43 HD2 0.04 0.03 -0.33 -0.04 7.15 6.85 2bjsA1 TYR 43 HE2 -0.04 0.11 -0.11 -0.04 6.85 6.76 2bjsA1 ALA 44 H 0.19 0.73 0.34 -0.55 8.40 9.10 2bjsA1 ALA 44 HA 0.36 0.20 0.84 -0.75 4.34 4.98 2bjsA1 ALA 44 HB3 0.27 -0.01 0.12 -0.04 1.41 1.75 2bjsA1 VAL 45 H 0.23 0.71 0.31 -0.55 8.24 8.94 2bjsA1 VAL 45 HA 0.26 0.15 0.88 -0.75 4.13 4.66 2bjsA1 VAL 45 HB 0.07 -0.06 0.07 -0.04 2.12 2.15 2bjsA1 VAL 45 HG13 0.14 0.03 -0.26 -0.04 0.97 0.84 2bjsA1 VAL 45 HG23 0.09 0.02 -0.33 -0.04 0.95 0.70 2bjsA1 ASN 46 H -0.07 0.20 0.17 -0.55 8.53 8.28 2bjsA1 ASN 46 HA -0.10 0.03 0.40 -0.75 4.76 4.33 2bjsA1 ASN 46 HB2 0.06 -0.00 0.18 -0.04 2.88 3.07 2bjsA1 ASN 46 HB3 0.01 0.03 0.23 -0.04 2.79 3.02 2bjsA1 ASN 46 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 2bjsA1 ASN 46 HD22 -0.03 0.02 0.08 -0.04 7.74 7.77 2bjsA1 HIS 47 H -0.54 0.09 -0.12 -0.55 8.41 7.30 2bjsA1 HIS 47 HA 0.22 0.20 0.50 -0.75 4.63 4.80 2bjsA1 HIS 47 HB2 0.17 0.04 -0.00 -0.04 3.26 3.43 2bjsA1 HIS 47 HB3 0.22 0.05 -0.16 -0.04 3.20 3.27 2bjsA1 HIS 47 HD2 0.27 0.28 0.07 -0.04 6.97 7.55 2bjsA1 HIS 47 HE1 0.19 0.20 0.07 -0.04 7.75 8.16 2bjsA1 GLY 48 H -0.20 0.01 -0.13 -0.55 8.43 7.56 2bjsA1 GLY 48 HA2 -0.05 0.00 0.24 -0.51 4.01 3.69 2bjsA1 GLY 48 HA3 -0.09 0.19 0.26 -0.51 4.01 3.86 2bjsA1 ILE 49 H 0.77 0.04 -0.36 -0.55 8.25 8.15 2bjsA1 ILE 49 HA 0.17 0.17 0.73 -0.75 4.18 4.50 2bjsA1 ILE 49 HB 0.41 -0.03 -0.07 -0.04 1.89 2.16 2bjsA1 ILE 49 HG12 0.10 0.04 -0.15 -0.04 1.49 1.44 2bjsA1 ILE 49 HG13 0.18 0.10 -0.20 -0.04 1.21 1.26 2bjsA1 ILE 49 HG23 0.31 -0.01 -0.29 -0.04 0.93 0.90 2bjsA1 ILE 49 HD13 -0.17 0.03 -0.19 -0.04 0.88 0.51 2bjsA1 ASN 50 H 0.15 0.23 0.07 -0.55 8.53 8.43 2bjsA1 ASN 50 HA 0.10 0.10 0.64 -0.75 4.76 4.85 2bjsA1 ASN 50 HB2 0.08 0.11 0.10 -0.04 2.88 3.14 2bjsA1 ASN 50 HB3 0.12 0.03 0.22 -0.04 2.79 3.12 2bjsA1 ASN 50 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 2bjsA1 ASN 50 HD22 0.06 0.08 0.03 -0.04 7.74 7.88 2bjsA1 VAL 51 H 0.13 0.42 0.14 -0.55 8.24 8.38 2bjsA1 VAL 51 HA -0.13 0.08 0.44 -0.75 4.13 3.77 2bjsA1 VAL 51 HB -0.45 0.04 0.02 -0.04 2.12 1.69 2bjsA1 VAL 51 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.79 2bjsA1 VAL 51 HG23 0.13 0.03 0.05 -0.04 0.95 1.12 2bjsA1 GLN 52 H 0.01 0.10 -0.08 -0.55 8.47 7.96 2bjsA1 GLN 52 HA -0.02 0.13 0.42 -0.75 4.36 4.14 2bjsA1 GLN 52 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2bjsA1 GLN 52 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 2bjsA1 GLN 52 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 2bjsA1 GLN 52 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 2bjsA1 GLN 52 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.89 2bjsA1 GLN 52 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2bjsA1 ARG 53 H 0.00 0.08 -0.31 -0.55 8.46 7.69 2bjsA1 ARG 53 HA -0.07 0.08 0.42 -0.75 4.34 4.01 2bjsA1 ARG 53 HB2 0.02 -0.02 0.06 -0.04 1.90 1.91 2bjsA1 ARG 53 HB3 0.08 0.10 0.08 -0.04 1.80 2.02 2bjsA1 ARG 53 HG2 -0.05 0.03 -0.15 -0.04 1.67 1.46 2bjsA1 ARG 53 HG3 -0.09 -0.01 0.03 -0.04 1.67 1.56 2bjsA1 ARG 53 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.20 2bjsA1 ARG 53 HD3 0.13 0.01 -0.01 -0.04 3.22 3.30 2bjsA1 LEU 54 H -0.00 0.41 -0.09 -0.55 8.37 8.14 2bjsA1 LEU 54 HA 0.08 0.02 0.47 -0.75 4.35 4.17 2bjsA1 LEU 54 HB2 -0.11 -0.00 0.06 -0.04 1.64 1.56 2bjsA1 LEU 54 HB3 -0.29 0.07 0.13 -0.04 1.64 1.50 2bjsA1 LEU 54 HG -0.31 0.01 -0.37 -0.04 1.64 0.93 2bjsA1 LEU 54 HD13 -0.60 -0.01 -0.03 -0.04 0.93 0.25 2bjsA1 LEU 54 HD23 -0.42 0.01 -0.05 -0.04 0.89 0.39 2bjsA1 SER 55 H -0.23 0.60 -0.22 -0.55 8.46 8.05 2bjsA1 SER 55 HA -0.05 0.02 0.47 -0.75 4.49 4.18 2bjsA1 SER 55 HB2 -0.17 0.03 0.08 -0.04 3.95 3.85 2bjsA1 SER 55 HB3 -0.05 0.11 0.15 -0.04 3.93 4.10 2bjsA1 GLN 56 H -0.08 0.55 -0.06 -0.55 8.47 8.33 2bjsA1 GLN 56 HA -0.03 0.03 0.54 -0.75 4.36 4.15 2bjsA1 GLN 56 HB2 -0.04 0.03 0.12 -0.04 2.15 2.22 2bjsA1 GLN 56 HB3 -0.10 0.05 0.17 -0.04 2.02 2.10 2bjsA1 GLN 56 HG2 -0.05 -0.03 -0.03 -0.04 2.40 2.25 2bjsA1 GLN 56 HG3 -0.07 0.00 -0.21 -0.04 2.39 2.07 2bjsA1 GLN 56 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 2bjsA1 GLN 56 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.59 2bjsA1 LYS 57 H -0.25 0.67 -0.06 -0.55 8.42 8.22 2bjsA1 LYS 57 HA -0.15 0.03 0.39 -0.75 4.32 3.83 2bjsA1 LYS 57 HB2 -0.80 0.08 0.08 -0.04 1.87 1.19 2bjsA1 LYS 57 HB3 -0.46 -0.04 -0.03 -0.04 1.79 1.22 2bjsA1 LYS 57 HG2 -0.58 0.12 0.05 -0.04 1.46 1.02 2bjsA1 LYS 57 HG3 -1.77 -0.05 -0.04 -0.04 1.46 -0.44 2bjsA1 LYS 57 HD2 -0.26 0.01 -0.03 -0.04 1.69 1.37 2bjsA1 LYS 57 HD3 -0.21 -0.01 -0.05 -0.04 1.68 1.37 2bjsA1 LYS 57 HE2 -0.19 -0.03 -0.03 -0.04 2.99 2.70 2bjsA1 LYS 57 HE3 -0.20 -0.02 -0.03 -0.04 2.99 2.69 2bjsA1 THR 58 H -0.07 0.56 -0.20 -0.55 8.28 8.02 2bjsA1 THR 58 HA 0.08 0.01 0.57 -0.75 4.39 4.29 2bjsA1 THR 58 HB 0.03 0.09 0.14 -0.04 4.32 4.54 2bjsA1 THR 58 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2bjsA1 LYS 59 H 0.03 0.61 -0.14 -0.55 8.42 8.36 2bjsA1 LYS 59 HA 0.13 0.01 0.41 -0.75 4.32 4.11 2bjsA1 LYS 59 HB2 0.07 0.02 0.09 -0.04 1.87 2.01 2bjsA1 LYS 59 HB3 0.02 0.10 0.15 -0.04 1.79 2.02 2bjsA1 LYS 59 HG2 0.03 0.00 -0.28 -0.04 1.46 1.18 2bjsA1 LYS 59 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.44 2bjsA1 LYS 59 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 2bjsA1 LYS 59 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2bjsA1 LYS 59 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2bjsA1 LYS 59 HE3 0.01 0.07 -0.03 -0.04 2.99 2.99 2bjsA1 GLU 60 H 0.01 0.54 -0.19 -0.55 8.60 8.41 2bjsA1 GLU 60 HA 0.01 0.01 0.37 -0.75 4.29 3.93 2bjsA1 GLU 60 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 2bjsA1 GLU 60 HB3 0.02 -0.02 0.01 -0.04 1.99 1.95 2bjsA1 GLU 60 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.27 2bjsA1 GLU 60 HG3 -0.01 0.15 0.08 -0.04 2.34 2.52 2bjsA1 PHE 61 H 0.09 0.46 -0.26 -0.55 8.34 8.08 2bjsA1 PHE 61 HA -0.14 -0.00 0.43 -0.75 4.62 4.15 2bjsA1 PHE 61 HB2 -0.69 -0.05 0.09 -0.04 3.15 2.47 2bjsA1 PHE 61 HB3 -0.33 0.15 0.21 -0.04 3.06 3.06 2bjsA1 PHE 61 HD2 -0.84 0.01 -0.01 -0.04 7.28 6.40 2bjsA1 PHE 61 HE2 -0.40 -0.02 -0.05 -0.04 7.38 6.87 2bjsA1 PHE 61 HZ -0.49 0.01 -0.08 -0.04 7.32 6.71 2bjsA1 HIS 62 H -0.03 0.66 0.04 -0.55 8.41 8.54 2bjsA1 HIS 62 HA -0.36 -0.01 0.32 -0.75 4.63 3.83 2bjsA1 HIS 62 HB2 0.02 0.04 0.09 -0.04 3.26 3.38 2bjsA1 HIS 62 HB3 -0.02 -0.02 -0.08 -0.04 3.20 3.04 2bjsA1 HIS 62 HD2 0.06 -0.03 -0.05 -0.04 6.97 6.90 2bjsA1 HIS 62 HE1 0.14 -0.02 -0.54 -0.04 7.75 7.29 2bjsA1 MET 63 H 0.02 0.57 -0.29 -0.55 8.47 8.22 2bjsA1 MET 63 HA -0.01 0.07 0.56 -0.75 4.52 4.39 2bjsA1 MET 63 HB2 0.01 0.07 0.01 -0.04 2.15 2.19 2bjsA1 MET 63 HB3 -0.00 -0.08 0.07 -0.04 2.03 1.98 2bjsA1 MET 63 HG2 0.06 0.16 0.03 -0.04 2.63 2.84 2bjsA1 MET 63 HG3 0.03 -0.10 -0.02 -0.04 2.56 2.43 2bjsA1 MET 63 HE3 0.06 -0.02 -0.06 -0.04 2.10 2.04 2bjsA1 SER 64 H -0.06 0.30 -0.27 -0.55 8.46 7.88 2bjsA1 SER 64 HA -0.05 0.16 0.99 -0.75 4.49 4.83 2bjsA1 SER 64 HB2 -0.10 -0.10 0.12 -0.04 3.95 3.83 2bjsA1 SER 64 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 2bjsA1 ILE 65 H -0.20 0.43 0.02 -0.55 8.25 7.96 2bjsA1 ILE 65 HA 0.00 -0.09 0.43 -0.75 4.18 3.78 2bjsA1 ILE 65 HB -0.71 0.06 0.08 -0.04 1.89 1.28 2bjsA1 ILE 65 HG12 -0.38 0.07 -0.15 -0.04 1.49 0.98 2bjsA1 ILE 65 HG13 -0.20 -0.13 0.04 -0.04 1.21 0.88 2bjsA1 ILE 65 HG23 -0.44 0.04 -0.02 -0.04 0.93 0.46 2bjsA1 ILE 65 HD13 -0.51 0.00 -0.15 -0.04 0.88 0.19 2bjsA1 THR 66 H -0.09 -0.03 0.21 -0.55 8.28 7.82 2bjsA1 THR 66 HA -0.10 0.34 0.67 -0.75 4.39 4.55 2bjsA1 THR 66 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 2bjsA1 THR 66 HG23 -0.04 0.06 0.02 -0.04 1.22 1.23 2bjsA1 PRO 67 HA -0.28 0.12 0.46 -0.51 4.44 4.23 2bjsA1 PRO 67 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 2bjsA1 PRO 67 HB3 -0.10 0.09 0.13 -0.04 2.02 2.09 2bjsA1 PRO 67 HG2 -0.02 0.05 0.12 -0.04 2.03 2.13 2bjsA1 PRO 67 HG3 -0.09 0.12 0.11 -0.04 2.03 2.12 2bjsA1 PRO 67 HD2 -0.04 0.06 0.23 -0.04 3.68 3.89 2bjsA1 PRO 67 HD3 -0.08 0.26 0.21 -0.04 3.65 4.00 2bjsA1 GLU 68 H 0.01 0.13 -0.16 -0.55 8.60 8.03 2bjsA1 GLU 68 HA 0.23 0.09 0.35 -0.75 4.29 4.21 2bjsA1 GLU 68 HB2 0.07 0.04 0.10 -0.04 2.09 2.26 2bjsA1 GLU 68 HB3 0.04 -0.05 0.09 -0.04 1.99 2.02 2bjsA1 GLU 68 HG2 0.08 0.01 -0.20 -0.04 2.34 2.18 2bjsA1 GLU 68 HG3 0.10 0.03 0.03 -0.04 2.34 2.45 2bjsA1 GLU 69 H -0.03 0.09 -0.21 -0.55 8.60 7.91 2bjsA1 GLU 69 HA 0.04 0.03 0.37 -0.75 4.29 3.99 2bjsA1 GLU 69 HB2 -0.11 0.08 0.12 -0.04 2.09 2.14 2bjsA1 GLU 69 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 2bjsA1 GLU 69 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 2bjsA1 GLU 69 HG3 0.02 -0.06 0.08 -0.04 2.34 2.33 2bjsA1 LYS 70 H -0.25 0.44 -0.23 -0.55 8.42 7.83 2bjsA1 LYS 70 HA -0.43 0.01 0.37 -0.75 4.32 3.52 2bjsA1 LYS 70 HB2 -0.57 0.08 0.10 -0.04 1.87 1.45 2bjsA1 LYS 70 HB3 -0.55 -0.02 -0.04 -0.04 1.79 1.14 2bjsA1 LYS 70 HG2 -1.48 -0.03 -0.10 -0.04 1.46 -0.19 2bjsA1 LYS 70 HG3 -0.54 0.13 -0.15 -0.04 1.46 0.86 2bjsA1 LYS 70 HD2 -0.40 -0.04 -0.11 -0.04 1.69 1.11 2bjsA1 LYS 70 HD3 -0.37 -0.03 -0.07 -0.04 1.68 1.17 2bjsA1 LYS 70 HE2 -0.38 -0.00 -0.14 -0.04 2.99 2.43 2bjsA1 LYS 70 HE3 -0.31 0.05 -0.38 -0.04 2.99 2.31 2bjsA1 TRP 71 H -0.11 0.47 -0.08 -0.55 7.97 7.71 2bjsA1 TRP 71 HA 0.03 0.07 0.44 -0.75 4.62 4.41 2bjsA1 TRP 71 HB2 0.00 0.06 0.15 -0.04 3.23 3.41 2bjsA1 TRP 71 HB3 0.00 -0.04 0.02 -0.04 3.23 3.17 2bjsA1 TRP 71 HD1 -0.02 -0.08 -0.06 -0.04 7.22 7.03 2bjsA1 TRP 71 HE1 -0.01 -0.05 -0.01 -0.04 10.20 10.08 2bjsA1 TRP 71 HE3 0.03 0.00 0.01 -0.04 7.59 7.59 2bjsA1 TRP 71 HZ2 0.01 -0.03 0.02 -0.04 7.44 7.40 2bjsA1 TRP 71 HZ3 0.10 0.27 0.09 -0.04 7.13 7.55 2bjsA1 TRP 71 HH2 0.05 0.01 0.04 -0.04 7.19 7.26 2bjsA1 ASP 72 H 0.21 0.38 -0.21 -0.55 8.40 8.22 2bjsA1 ASP 72 HA 0.30 0.04 0.40 -0.75 4.63 4.61 2bjsA1 ASP 72 HB2 0.12 0.02 0.15 -0.04 2.71 2.97 2bjsA1 ASP 72 HB3 0.14 -0.05 0.07 -0.04 2.70 2.82 2bjsA1 LEU 73 H 0.17 0.35 -0.41 -0.55 8.37 7.93 2bjsA1 LEU 73 HA 0.14 0.11 0.71 -0.75 4.35 4.56 2bjsA1 LEU 73 HB2 0.19 0.08 0.03 -0.04 1.64 1.90 2bjsA1 LEU 73 HB3 0.32 -0.12 0.06 -0.04 1.64 1.86 2bjsA1 LEU 73 HG 0.12 0.03 -0.16 -0.04 1.64 1.59 2bjsA1 LEU 73 HD13 0.11 -0.04 -0.16 -0.04 0.93 0.80 2bjsA1 LEU 73 HD23 0.16 0.03 -0.37 -0.04 0.89 0.67 2bjsA1 ALA 74 H 0.33 0.34 -0.25 -0.55 8.40 8.28 2bjsA1 ALA 74 HA 0.25 0.07 0.45 -0.75 4.34 4.35 2bjsA1 ALA 74 HB3 0.28 0.00 0.08 -0.04 1.41 1.73 2bjsA1 ILE 75 H 0.12 0.42 0.23 -0.55 8.25 8.47 2bjsA1 ILE 75 HA 0.08 0.17 0.58 -0.75 4.18 4.26 2bjsA1 ILE 75 HB -0.14 0.10 -0.01 -0.04 1.89 1.80 2bjsA1 ILE 75 HG12 -0.17 0.17 0.03 -0.04 1.49 1.49 2bjsA1 ILE 75 HG13 -0.01 -0.29 -0.14 -0.04 1.21 0.72 2bjsA1 ILE 75 HG23 -0.16 0.03 -0.49 -0.04 0.93 0.28 2bjsA1 ILE 75 HD13 -0.86 0.02 -0.07 -0.04 0.88 -0.07 2bjsA1 ARG 76 H 0.02 0.75 0.31 -0.55 8.46 8.99 2bjsA1 ARG 76 HA 0.06 0.25 0.25 -0.75 4.34 4.15 2bjsA1 ARG 76 HB2 0.01 -0.11 -0.07 -0.04 1.90 1.69 2bjsA1 ARG 76 HB3 0.04 0.27 -0.01 -0.04 1.80 2.06 2bjsA1 ARG 76 HG2 -0.02 0.12 0.10 -0.04 1.67 1.82 2bjsA1 ARG 76 HG3 -0.03 -0.06 -0.23 -0.04 1.67 1.31 2bjsA1 ARG 76 HD2 -0.00 -0.09 -0.05 -0.04 3.22 3.04 2bjsA1 ARG 76 HD3 0.01 0.17 -0.11 -0.04 3.22 3.24 2bjsA1 ALA 77 H -0.09 0.13 -0.30 -0.55 8.40 7.60 2bjsA1 ALA 77 HA -0.15 0.05 0.37 -0.75 4.34 3.86 2bjsA1 ALA 77 HB3 -0.35 0.01 0.01 -0.04 1.41 1.04 2bjsA1 TYR 78 H 0.10 0.45 -0.32 -0.55 8.29 7.96 2bjsA1 TYR 78 HA 0.13 0.13 0.80 -0.75 4.56 4.87 2bjsA1 TYR 78 HB2 0.12 0.10 0.04 -0.04 3.06 3.28 2bjsA1 TYR 78 HB3 0.23 -0.06 0.08 -0.04 2.98 3.18 2bjsA1 TYR 78 HD2 0.01 0.04 0.03 -0.04 7.15 7.18 2bjsA1 TYR 78 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2bjsA1 ASN 79 H 0.11 0.34 -0.15 -0.55 8.53 8.29 2bjsA1 ASN 79 HA 0.03 0.05 0.81 -0.75 4.76 4.90 2bjsA1 ASN 79 HB2 0.22 0.06 -0.15 -0.04 2.88 2.97 2bjsA1 ASN 79 HB3 -0.00 0.18 -0.01 -0.04 2.79 2.92 2bjsA1 ASN 79 HD21 -0.29 -0.11 -0.04 -0.04 7.03 6.54 2bjsA1 ASN 79 HD22 -0.01 0.43 0.07 -0.04 7.74 8.18 2bjsA1 LYS 80 H -0.05 0.18 0.06 -0.55 8.42 8.06 2bjsA1 LYS 80 HA -0.02 0.18 0.31 -0.75 4.32 4.04 2bjsA1 LYS 80 HB2 -0.05 -0.04 0.04 -0.04 1.87 1.78 2bjsA1 LYS 80 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 2bjsA1 LYS 80 HG2 -0.03 0.10 -0.01 -0.04 1.46 1.49 2bjsA1 LYS 80 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 2bjsA1 LYS 80 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2bjsA1 LYS 80 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2bjsA1 LYS 80 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2bjsA1 LYS 80 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.96 2bjsA1 GLU 81 H -0.13 0.06 -0.35 -0.55 8.60 7.64 2bjsA1 GLU 81 HA -0.01 0.08 0.57 -0.75 4.29 4.17 2bjsA1 GLU 81 HB2 -0.26 0.08 -0.05 -0.04 2.09 1.82 2bjsA1 GLU 81 HB3 0.02 -0.01 0.08 -0.04 1.99 2.05 2bjsA1 GLU 81 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.27 2bjsA1 GLU 81 HG3 -0.11 -0.06 0.02 -0.04 2.34 2.14 2bjsA1 HIS 82 H 0.00 0.49 -0.40 -0.55 8.41 7.96 2bjsA1 HIS 82 HA 0.03 0.10 0.75 -0.75 4.63 4.75 2bjsA1 HIS 82 HB2 0.06 0.18 0.09 -0.04 3.26 3.55 2bjsA1 HIS 82 HB3 0.05 -0.08 0.15 -0.04 3.20 3.27 2bjsA1 HIS 82 HD2 0.05 0.05 -0.43 -0.04 6.97 6.60 2bjsA1 HIS 82 HE1 0.13 0.10 -0.09 -0.04 7.75 7.84 2bjsA1 GLN 83 H 0.08 0.27 -0.20 -0.55 8.47 8.08 2bjsA1 GLN 83 HA 0.04 0.10 0.10 -0.75 4.36 3.84 2bjsA1 GLN 83 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 2bjsA1 GLN 83 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 2bjsA1 GLN 83 HG2 0.02 0.16 0.02 -0.04 2.40 2.57 2bjsA1 GLN 83 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 2bjsA1 GLN 83 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.89 2bjsA1 GLN 83 HE22 0.00 0.45 0.13 -0.04 7.69 8.24 2bjsA1 ASP 84 H 0.05 0.06 -0.31 -0.55 8.40 7.66 2bjsA1 ASP 84 HA 0.01 0.13 0.45 -0.75 4.63 4.46 2bjsA1 ASP 84 HB2 0.02 0.01 -0.00 -0.04 2.71 2.69 2bjsA1 ASP 84 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 2bjsA1 GLN 85 H 0.05 0.51 -0.24 -0.55 8.47 8.25 2bjsA1 GLN 85 HA 0.01 0.01 0.84 -0.75 4.36 4.46 2bjsA1 GLN 85 HB2 0.08 0.08 0.28 -0.04 2.15 2.55 2bjsA1 GLN 85 HB3 0.03 0.16 0.07 -0.04 2.02 2.23 2bjsA1 GLN 85 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.31 2bjsA1 GLN 85 HG3 -0.02 -0.16 -0.07 -0.04 2.39 2.09 2bjsA1 GLN 85 HE21 0.06 0.14 -0.14 -0.04 6.97 6.99 2bjsA1 GLN 85 HE22 0.03 0.41 0.15 -0.04 7.69 8.23 2bjsA1 VAL 86 H 0.01 0.15 0.04 -0.55 8.24 7.89 2bjsA1 VAL 86 HA -0.03 0.15 0.97 -0.75 4.13 4.47 2bjsA1 VAL 86 HB 0.00 -0.07 0.09 -0.04 2.12 2.10 2bjsA1 VAL 86 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 2bjsA1 VAL 86 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 2bjsA1 ARG 87 H 0.02 -0.03 0.10 -0.55 8.46 7.99 2bjsA1 ARG 87 HA 0.11 0.19 0.52 -0.75 4.34 4.41 2bjsA1 ARG 87 HB2 0.03 -0.06 0.03 -0.04 1.90 1.86 2bjsA1 ARG 87 HB3 0.04 0.03 -0.13 -0.04 1.80 1.70 2bjsA1 ARG 87 HG2 0.02 0.07 -0.08 -0.04 1.67 1.63 2bjsA1 ARG 87 HG3 0.02 -0.10 -0.07 -0.04 1.67 1.47 2bjsA1 ARG 87 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 2bjsA1 ARG 87 HD3 0.03 0.10 -0.02 -0.04 3.22 3.29 2bjsA1 ALA 88 H 0.01 -0.01 0.04 -0.55 8.40 7.89 2bjsA1 ALA 88 HA -0.06 0.19 0.55 -0.75 4.34 4.27 2bjsA1 ALA 88 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.29 2bjsA1 GLY 89 H -0.20 0.49 0.43 -0.55 8.43 8.60 2bjsA1 GLY 89 HA2 0.06 -0.03 0.31 -0.51 4.01 3.83 2bjsA1 GLY 89 HA3 0.10 0.31 0.87 -0.51 4.01 4.78 2bjsA1 TYR 90 H 0.34 0.63 0.12 -0.55 8.29 8.83 2bjsA1 TYR 90 HA 0.37 0.22 1.00 -0.75 4.56 5.39 2bjsA1 TYR 90 HB2 0.22 -0.04 -0.02 -0.04 3.06 3.18 2bjsA1 TYR 90 HB3 0.06 0.04 -0.07 -0.04 2.98 2.97 2bjsA1 TYR 90 HD2 0.09 -0.06 -0.24 -0.04 7.15 6.90 2bjsA1 TYR 90 HE2 -0.08 -0.04 -0.10 -0.04 6.85 6.59 2bjsA1 TYR 91 H -0.18 0.80 0.35 -0.55 8.29 8.71 2bjsA1 TYR 91 HA -0.01 0.07 0.75 -0.75 4.56 4.62 2bjsA1 TYR 91 HB2 -0.12 -0.10 0.17 -0.04 3.06 2.98 2bjsA1 TYR 91 HB3 0.04 0.07 0.01 -0.04 2.98 3.06 2bjsA1 TYR 91 HD2 0.03 -0.02 -0.24 -0.04 7.15 6.87 2bjsA1 TYR 91 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.75 2bjsA1 LEU 92 H -1.30 0.13 0.09 -0.55 8.37 6.74 2bjsA1 LEU 92 HA -0.08 -0.01 0.31 -0.75 4.35 3.82 2bjsA1 LEU 92 HB2 -0.98 -0.02 0.07 -0.04 1.64 0.67 2bjsA1 LEU 92 HB3 -0.43 0.24 0.07 -0.04 1.64 1.47 2bjsA1 LEU 92 HG -0.38 -0.06 -0.06 -0.04 1.64 1.10 2bjsA1 LEU 92 HD13 -0.21 -0.00 -0.19 -0.04 0.93 0.48 2bjsA1 LEU 92 HD23 -1.18 -0.00 -0.05 -0.04 0.89 -0.38 2bjsA1 SER 93 H -0.11 0.00 0.16 -0.55 8.46 7.97 2bjsA1 SER 93 HA -0.05 0.27 0.61 -0.75 4.49 4.57 2bjsA1 SER 93 HB2 -0.06 0.16 0.01 -0.04 3.95 4.02 2bjsA1 SER 93 HB3 -0.07 0.02 -0.09 -0.04 3.93 3.75 2bjsA1 ILE 94 H -0.02 0.57 0.11 -0.55 8.25 8.37 2bjsA1 ILE 94 HA 0.00 0.19 0.79 -0.75 4.18 4.41 2bjsA1 ILE 94 HB 0.04 -0.16 0.15 -0.04 1.89 1.88 2bjsA1 ILE 94 HG12 0.12 0.08 -0.19 -0.04 1.49 1.47 2bjsA1 ILE 94 HG13 0.11 0.04 -0.43 -0.04 1.21 0.89 2bjsA1 ILE 94 HG23 0.05 0.02 -0.04 -0.04 0.93 0.91 2bjsA1 ILE 94 HD13 0.14 -0.00 -0.07 -0.04 0.88 0.91 2bjsA1 PRO 95 HA -0.05 0.03 0.44 -0.51 4.44 4.34 2bjsA1 PRO 95 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 2bjsA1 PRO 95 HB3 -0.04 0.03 0.08 -0.04 2.02 2.04 2bjsA1 PRO 95 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 2bjsA1 PRO 95 HG3 -0.05 0.07 0.03 -0.04 2.03 2.04 2bjsA1 PRO 95 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2bjsA1 PRO 95 HD3 -0.05 0.23 -0.16 -0.04 3.65 3.62 2bjsA1 GLY 96 H -0.06 0.14 0.14 -0.55 8.43 8.11 2bjsA1 GLY 96 HA2 -0.04 -0.02 0.36 -0.51 4.01 3.80 2bjsA1 GLY 96 HA3 -0.02 0.15 0.65 -0.51 4.01 4.29 2bjsA1 LYS 97 H -0.02 0.50 -0.17 -0.55 8.42 8.18 2bjsA1 LYS 97 HA -0.01 0.06 0.87 -0.75 4.32 4.49 2bjsA1 LYS 97 HB2 0.02 0.06 -0.04 -0.04 1.87 1.87 2bjsA1 LYS 97 HB3 0.01 0.00 -0.10 -0.04 1.79 1.66 2bjsA1 LYS 97 HG2 0.00 -0.04 -0.54 -0.04 1.46 0.84 2bjsA1 LYS 97 HG3 0.01 -0.00 -0.13 -0.04 1.46 1.30 2bjsA1 LYS 97 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2bjsA1 LYS 97 HD3 -0.01 0.10 -0.03 -0.04 1.68 1.70 2bjsA1 LYS 97 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 2bjsA1 LYS 97 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2bjsA1 LYS 98 H -0.00 0.66 0.20 -0.55 8.42 8.72 2bjsA1 LYS 98 HA 0.04 0.15 0.84 -0.75 4.32 4.60 2bjsA1 LYS 98 HB2 0.05 0.06 -0.06 -0.04 1.87 1.87 2bjsA1 LYS 98 HB3 0.04 -0.13 0.17 -0.04 1.79 1.83 2bjsA1 LYS 98 HG2 0.03 0.12 -0.13 -0.04 1.46 1.44 2bjsA1 LYS 98 HG3 0.06 -0.02 0.07 -0.04 1.46 1.53 2bjsA1 LYS 98 HD2 0.11 -0.05 -0.02 -0.04 1.69 1.69 2bjsA1 LYS 98 HD3 0.13 0.09 0.01 -0.04 1.68 1.87 2bjsA1 LYS 98 HE2 0.10 -0.08 -0.04 -0.04 2.99 2.93 2bjsA1 LYS 98 HE3 0.19 -0.06 -0.05 -0.04 2.99 3.03 2bjsA1 ALA 99 H 0.06 0.21 0.15 -0.55 8.40 8.27 2bjsA1 ALA 99 HA -0.08 0.05 0.59 -0.75 4.34 4.14 2bjsA1 ALA 99 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 2bjsA1 VAL 100 H 0.04 0.01 0.09 -0.55 8.24 7.84 2bjsA1 VAL 100 HA -0.20 0.24 0.60 -0.75 4.13 4.02 2bjsA1 VAL 100 HB -0.13 -0.04 0.13 -0.04 2.12 2.04 2bjsA1 VAL 100 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 2bjsA1 VAL 100 HG23 -0.60 0.02 -0.07 -0.04 0.95 0.26 2bjsA1 GLU 101 H -0.22 0.52 0.43 -0.55 8.60 8.78 2bjsA1 GLU 101 HA -0.10 0.28 0.55 -0.75 4.29 4.27 2bjsA1 GLU 101 HB2 0.02 0.04 0.19 -0.04 2.09 2.30 2bjsA1 GLU 101 HB3 -0.06 -0.01 -0.09 -0.04 1.99 1.78 2bjsA1 GLU 101 HG2 -0.13 0.05 0.09 -0.04 2.34 2.30 2bjsA1 GLU 101 HG3 -0.10 -0.05 -0.10 -0.04 2.34 2.05 2bjsA1 SER 102 H -0.33 0.57 0.39 -0.55 8.46 8.55 2bjsA1 SER 102 HA -0.06 0.25 0.96 -0.75 4.49 4.89 2bjsA1 SER 102 HB2 -0.12 -0.04 -0.13 -0.04 3.95 3.62 2bjsA1 SER 102 HB3 -0.15 0.03 -0.29 -0.04 3.93 3.47 2bjsA1 PHE 103 H 0.17 0.43 0.30 -0.55 8.34 8.68 2bjsA1 PHE 103 HA -0.06 0.31 0.95 -0.75 4.62 5.06 2bjsA1 PHE 103 HB2 0.29 -0.00 -0.02 -0.04 3.15 3.38 2bjsA1 PHE 103 HB3 0.30 -0.06 0.18 -0.04 3.06 3.45 2bjsA1 PHE 103 HD2 0.27 -0.04 -0.16 -0.04 7.28 7.30 2bjsA1 PHE 103 HE2 -0.21 -0.03 -0.09 -0.04 7.38 7.01 2bjsA1 PHE 103 HZ -0.94 0.17 0.09 -0.04 7.32 6.60 2bjsA1 CYS 104 H -0.32 0.69 0.38 -0.55 8.50 8.70 2bjsA1 CYS 104 HA -0.18 0.29 1.15 -0.75 4.58 5.09 2bjsA1 CYS 104 HB2 -0.26 -0.07 0.04 -0.04 2.97 2.64 2bjsA1 CYS 104 HB3 -0.00 0.13 0.27 -0.04 2.97 3.33 2bjsA1 TYR 105 H -0.29 0.61 0.42 -0.55 8.29 8.48 2bjsA1 TYR 105 HA -0.33 0.06 0.78 -0.75 4.56 4.32 2bjsA1 TYR 105 HB2 -0.27 -0.00 0.13 -0.04 3.06 2.88 2bjsA1 TYR 105 HB3 -0.75 0.07 -0.03 -0.04 2.98 2.22 2bjsA1 TYR 105 HD2 0.01 0.10 -0.15 -0.04 7.15 7.07 2bjsA1 TYR 105 HE2 0.22 0.00 -0.08 -0.04 6.85 6.95 2bjsA1 LEU 106 H 0.02 0.09 0.13 -0.55 8.37 8.07 2bjsA1 LEU 106 HA 0.03 0.29 0.83 -0.75 4.35 4.75 2bjsA1 LEU 106 HB2 0.07 0.06 0.07 -0.04 1.64 1.80 2bjsA1 LEU 106 HB3 0.05 0.00 0.21 -0.04 1.64 1.86 2bjsA1 LEU 106 HG 0.02 -0.12 -0.15 -0.04 1.64 1.34 2bjsA1 LEU 106 HD13 0.13 0.03 0.01 -0.04 0.93 1.06 2bjsA1 LEU 106 HD23 0.03 0.05 -0.22 -0.04 0.89 0.72 2bjsA1 ASN 107 H -0.36 0.26 0.17 -0.55 8.53 8.06 2bjsA1 ASN 107 HA -1.23 0.05 0.47 -0.75 4.76 3.30 2bjsA1 ASN 107 HB2 -0.68 0.30 0.20 -0.04 2.88 2.65 2bjsA1 ASN 107 HB3 -1.96 -0.07 0.16 -0.04 2.79 0.88 2bjsA1 ASN 107 HD21 0.05 0.35 -0.08 -0.04 7.03 7.30 2bjsA1 ASN 107 HD22 -0.26 0.27 -0.12 -0.04 7.74 7.59 2bjsA1 PRO 108 HA 0.01 0.11 0.45 -0.51 4.44 4.50 2bjsA1 PRO 108 HB2 0.20 -0.01 0.01 -0.04 2.28 2.44 2bjsA1 PRO 108 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 2bjsA1 PRO 108 HG2 -0.53 0.03 0.13 -0.04 2.03 1.61 2bjsA1 PRO 108 HG3 -0.23 0.08 0.12 -0.04 2.03 1.96 2bjsA1 PRO 108 HD2 -1.22 0.04 0.21 -0.04 3.68 2.68 2bjsA1 PRO 108 HD3 -1.81 0.25 0.23 -0.04 3.65 2.28 2bjsA1 ASN 109 H -0.00 0.10 -0.34 -0.55 8.53 7.74 2bjsA1 ASN 109 HA 0.13 0.09 0.60 -0.75 4.76 4.83 2bjsA1 ASN 109 HB2 0.12 0.14 0.06 -0.04 2.88 3.16 2bjsA1 ASN 109 HB3 0.22 -0.03 0.15 -0.04 2.79 3.08 2bjsA1 ASN 109 HD21 -0.21 -0.09 -0.08 -0.04 7.03 6.62 2bjsA1 ASN 109 HD22 0.14 0.48 -0.07 -0.04 7.74 8.24 2bjsA1 PHE 110 H -0.05 0.53 -0.39 -0.55 8.34 7.89 2bjsA1 PHE 110 HA -0.17 -0.01 0.63 -0.75 4.62 4.31 2bjsA1 PHE 110 HB2 -0.03 0.15 0.26 -0.04 3.15 3.49 2bjsA1 PHE 110 HB3 -0.06 -0.04 -0.03 -0.04 3.06 2.89 2bjsA1 PHE 110 HD2 -0.29 0.03 -0.01 -0.04 7.28 6.97 2bjsA1 PHE 110 HE2 -0.05 0.03 0.01 -0.04 7.38 7.33 2bjsA1 PHE 110 HZ 0.01 0.10 -0.25 -0.04 7.32 7.14 2bjsA1 THR 111 H 0.25 0.34 0.09 -0.55 8.28 8.41 2bjsA1 THR 111 HA 0.13 0.20 0.69 -0.75 4.39 4.65 2bjsA1 THR 111 HB 0.10 -0.03 0.09 -0.04 4.32 4.43 2bjsA1 THR 111 HG23 0.11 0.02 -0.07 -0.04 1.22 1.24 2bjsA1 PRO 112 HA 0.05 0.12 0.26 -0.51 4.44 4.36 2bjsA1 PRO 112 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 2bjsA1 PRO 112 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 2bjsA1 PRO 112 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 2bjsA1 PRO 112 HG3 0.06 0.09 0.07 -0.04 2.03 2.20 2bjsA1 PRO 112 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 2bjsA1 PRO 112 HD3 0.09 0.19 0.22 -0.04 3.65 4.11 2bjsA1 ASP 113 H 0.07 0.05 -0.30 -0.55 8.40 7.67 2bjsA1 ASP 113 HA 0.03 0.20 0.73 -0.75 4.63 4.84 2bjsA1 ASP 113 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 2bjsA1 ASP 113 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 2bjsA1 HIS 114 H 0.16 0.50 -0.25 -0.55 8.41 8.28 2bjsA1 HIS 114 HA 0.04 0.11 0.51 -0.75 4.63 4.52 2bjsA1 HIS 114 HB2 0.12 0.00 0.30 -0.04 3.26 3.64 2bjsA1 HIS 114 HB3 0.03 -0.04 0.16 -0.04 3.20 3.31 2bjsA1 HIS 114 HD2 0.22 0.18 0.09 -0.04 6.97 7.42 2bjsA1 HIS 114 HE1 0.04 -0.03 0.05 -0.04 7.75 7.76 2bjsA1 PRO 115 HA -0.04 0.11 0.37 -0.51 4.44 4.37 2bjsA1 PRO 115 HB2 -0.09 0.01 -0.00 -0.04 2.28 2.15 2bjsA1 PRO 115 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 2bjsA1 PRO 115 HG2 -0.18 0.03 0.11 -0.04 2.03 1.94 2bjsA1 PRO 115 HG3 -0.12 0.09 0.13 -0.04 2.03 2.10 2bjsA1 PRO 115 HD2 -0.90 0.08 0.23 -0.04 3.68 3.05 2bjsA1 PRO 115 HD3 -0.32 0.17 0.31 -0.04 3.65 3.77 2bjsA1 ARG 116 H 0.45 0.12 -0.23 -0.55 8.46 8.25 2bjsA1 ARG 116 HA -0.23 0.12 0.65 -0.75 4.34 4.12 2bjsA1 ARG 116 HB2 -0.49 0.02 0.00 -0.04 1.90 1.40 2bjsA1 ARG 116 HB3 -1.26 0.08 0.02 -0.04 1.80 0.59 2bjsA1 ARG 116 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 2bjsA1 ARG 116 HG3 -0.14 0.03 0.03 -0.04 1.67 1.54 2bjsA1 ARG 116 HD2 -0.63 0.05 0.03 -0.04 3.22 2.62 2bjsA1 ARG 116 HD3 -0.21 0.03 -0.04 -0.04 3.22 2.96 2bjsA1 ILE 117 H 0.02 0.11 -0.25 -0.55 8.25 7.58 2bjsA1 ILE 117 HA -0.11 0.13 0.56 -0.75 4.18 4.00 2bjsA1 ILE 117 HB 0.04 0.14 0.04 -0.04 1.89 2.06 2bjsA1 ILE 117 HG12 -0.23 -0.16 -0.11 -0.04 1.49 0.95 2bjsA1 ILE 117 HG13 0.01 0.08 -0.29 -0.04 1.21 0.97 2bjsA1 ILE 117 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 2bjsA1 ILE 117 HD13 -0.11 0.02 -0.38 -0.04 0.88 0.37 2bjsA1 GLN 118 H -0.00 0.57 -0.08 -0.55 8.47 8.41 2bjsA1 GLN 118 HA -0.01 0.05 0.43 -0.75 4.36 4.07 2bjsA1 GLN 118 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 2bjsA1 GLN 118 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.86 2bjsA1 GLN 118 HG2 0.01 0.14 -0.03 -0.04 2.40 2.48 2bjsA1 GLN 118 HG3 -0.00 -0.05 -0.08 -0.04 2.39 2.22 2bjsA1 GLN 118 HE21 0.01 -0.12 0.01 -0.04 6.97 6.83 2bjsA1 GLN 118 HE22 0.02 0.56 0.17 -0.04 7.69 8.40 2bjsA1 ALA 119 H -0.07 0.34 -0.36 -0.55 8.40 7.76 2bjsA1 ALA 119 HA -0.05 0.07 0.51 -0.75 4.34 4.12 2bjsA1 ALA 119 HB3 -0.09 -0.03 0.09 -0.04 1.41 1.34 2bjsA1 LYS 120 H -0.08 0.29 -0.70 -0.55 8.42 7.38 2bjsA1 LYS 120 HA -0.07 0.06 0.27 -0.75 4.32 3.83 2bjsA1 LYS 120 HB2 -0.04 0.06 0.20 -0.04 1.87 2.05 2bjsA1 LYS 120 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.78 2bjsA1 LYS 120 HG2 -0.04 0.03 -0.62 -0.04 1.46 0.80 2bjsA1 LYS 120 HG3 -0.02 -0.09 -0.09 -0.04 1.46 1.21 2bjsA1 LYS 120 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 2bjsA1 LYS 120 HD3 -0.03 0.20 -0.01 -0.04 1.68 1.80 2bjsA1 LYS 120 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2bjsA1 LYS 120 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2bjsA1 THR 121 H -0.22 0.44 -0.03 -0.55 8.28 7.92 2bjsA1 THR 121 HA -0.17 0.08 0.34 -0.75 4.39 3.89 2bjsA1 THR 121 HB -0.68 -0.06 0.09 -0.04 4.32 3.63 2bjsA1 THR 121 HG23 -0.86 0.02 -0.04 -0.04 1.22 0.29 2bjsA1 PRO 122 HA 0.02 0.04 0.42 -0.51 4.44 4.42 2bjsA1 PRO 122 HB2 0.19 -0.03 0.01 -0.04 2.28 2.41 2bjsA1 PRO 122 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 2bjsA1 PRO 122 HG2 0.09 -0.01 0.09 -0.04 2.03 2.16 2bjsA1 PRO 122 HG3 0.03 0.09 0.13 -0.04 2.03 2.24 2bjsA1 PRO 122 HD2 -0.06 -0.00 0.20 -0.04 3.68 3.78 2bjsA1 PRO 122 HD3 -0.04 0.26 0.28 -0.04 3.65 4.11 2bjsA1 THR 123 H 0.03 0.14 0.14 -0.55 8.28 8.05 2bjsA1 THR 123 HA 0.01 -0.00 0.30 -0.75 4.39 3.94 2bjsA1 THR 123 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 2bjsA1 THR 123 HG23 0.07 -0.02 -0.22 -0.04 1.22 1.01 2bjsA1 HIS 124 H 0.08 0.47 -0.42 -0.55 8.41 7.99 2bjsA1 HIS 124 HA -0.19 0.12 0.92 -0.75 4.63 4.73 2bjsA1 HIS 124 HB2 -0.32 0.18 -0.05 -0.04 3.26 3.03 2bjsA1 HIS 124 HB3 -0.75 -0.09 -0.14 -0.04 3.20 2.17 2bjsA1 HIS 124 HD2 -1.25 -0.01 -0.05 -0.04 6.97 5.61 2bjsA1 HIS 124 HE1 -0.48 -0.08 -0.02 -0.04 7.75 7.12 2bjsA1 GLU 125 H 0.11 0.28 0.18 -0.55 8.60 8.62 2bjsA1 GLU 125 HA 0.01 0.16 0.67 -0.75 4.29 4.38 2bjsA1 GLU 125 HB2 0.05 -0.09 -0.09 -0.04 2.09 1.92 2bjsA1 GLU 125 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 2bjsA1 GLU 125 HG2 0.01 0.23 0.03 -0.04 2.34 2.57 2bjsA1 GLU 125 HG3 0.02 -0.08 -0.67 -0.04 2.34 1.58 2bjsA1 VAL 126 H 0.04 0.15 0.09 -0.55 8.24 7.98 2bjsA1 VAL 126 HA 0.13 0.31 0.82 -0.75 4.13 4.63 2bjsA1 VAL 126 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 2bjsA1 VAL 126 HG13 0.11 0.07 0.01 -0.04 0.97 1.12 2bjsA1 VAL 126 HG23 0.07 -0.00 -0.18 -0.04 0.95 0.79 2bjsA1 ASN 127 H 0.10 0.18 0.15 -0.55 8.53 8.42 2bjsA1 ASN 127 HA -0.12 0.00 0.39 -0.75 4.76 4.28 2bjsA1 ASN 127 HB2 0.25 -0.02 0.05 -0.04 2.88 3.11 2bjsA1 ASN 127 HB3 -0.59 0.08 -0.04 -0.04 2.79 2.20 2bjsA1 ASN 127 HD21 0.11 0.50 -0.11 -0.04 7.03 7.49 2bjsA1 ASN 127 HD22 0.38 -0.07 -0.05 -0.04 7.74 7.97 2bjsA1 VAL 128 H -0.29 0.16 0.17 -0.55 8.24 7.73 2bjsA1 VAL 128 HA -0.02 0.13 0.83 -0.75 4.13 4.32 2bjsA1 VAL 128 HB 0.02 0.01 0.06 -0.04 2.12 2.17 2bjsA1 VAL 128 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 2bjsA1 VAL 128 HG23 0.02 0.02 -0.03 -0.04 0.95 0.91 2bjsA1 TRP 129 H 0.21 0.25 0.15 -0.55 7.97 8.03 2bjsA1 TRP 129 HA 0.21 0.19 0.86 -0.75 4.62 5.13 2bjsA1 TRP 129 HB2 0.07 -0.03 -0.02 -0.04 3.23 3.21 2bjsA1 TRP 129 HB3 0.08 -0.01 0.01 -0.04 3.23 3.28 2bjsA1 TRP 129 HD1 0.04 0.05 -0.22 -0.04 7.22 7.06 2bjsA1 TRP 129 HE1 -0.01 0.02 -0.14 -0.04 10.20 10.03 2bjsA1 TRP 129 HE3 0.01 0.00 0.00 -0.04 7.59 7.56 2bjsA1 TRP 129 HZ2 -0.22 0.02 -0.05 -0.04 7.44 7.15 2bjsA1 TRP 129 HZ3 -0.78 -0.01 -0.06 -0.04 7.13 6.24 2bjsA1 TRP 129 HH2 -1.38 -0.01 -0.10 -0.04 7.19 5.66 2bjsA1 PRO 130 HA 0.15 0.10 0.51 -0.51 4.44 4.69 2bjsA1 PRO 130 HB2 0.15 0.04 -0.01 -0.04 2.28 2.41 2bjsA1 PRO 130 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 2bjsA1 PRO 130 HG2 0.21 -0.02 -0.10 -0.04 2.03 2.09 2bjsA1 PRO 130 HG3 -0.20 0.08 -0.01 -0.04 2.03 1.86 2bjsA1 PRO 130 HD2 0.63 0.03 0.16 -0.04 3.68 4.45 2bjsA1 PRO 130 HD3 0.07 0.21 0.10 -0.04 3.65 3.98 2bjsA1 ASP 131 H 0.17 0.11 0.12 -0.55 8.40 8.25 2bjsA1 ASP 131 HA 0.13 0.12 0.50 -0.75 4.63 4.63 2bjsA1 ASP 131 HB2 0.12 0.01 0.15 -0.04 2.71 2.95 2bjsA1 ASP 131 HB3 0.08 -0.12 0.02 -0.04 2.70 2.64 2bjsA1 GLU 132 H 0.09 0.18 0.17 -0.55 8.60 8.50 2bjsA1 GLU 132 HA 0.11 0.12 0.24 -0.75 4.29 4.01 2bjsA1 GLU 132 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 2bjsA1 GLU 132 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2bjsA1 GLU 132 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2bjsA1 GLU 132 HG3 0.03 0.04 -0.29 -0.04 2.34 2.08 2bjsA1 THR 133 H 0.05 0.06 -0.16 -0.55 8.28 7.69 2bjsA1 THR 133 HA 0.02 0.10 0.43 -0.75 4.39 4.19 2bjsA1 THR 133 HB 0.01 0.07 0.05 -0.04 4.32 4.40 2bjsA1 THR 133 HG23 0.02 -0.01 0.02 -0.04 1.22 1.22 2bjsA1 LYS 134 H 0.04 0.06 -0.39 -0.55 8.42 7.58 2bjsA1 LYS 134 HA -0.11 0.13 0.60 -0.75 4.32 4.18 2bjsA1 LYS 134 HB2 0.09 0.03 0.00 -0.04 1.87 1.95 2bjsA1 LYS 134 HB3 -0.22 0.05 -0.01 -0.04 1.79 1.57 2bjsA1 LYS 134 HG2 -0.03 0.05 -0.02 -0.04 1.46 1.42 2bjsA1 LYS 134 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.29 2bjsA1 LYS 134 HD2 0.08 -0.07 0.03 -0.04 1.69 1.69 2bjsA1 LYS 134 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2bjsA1 LYS 134 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2bjsA1 LYS 134 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2bjsA1 HIS 135 H 0.11 0.26 -0.32 -0.55 8.41 7.91 2bjsA1 HIS 135 HA 0.03 0.22 0.65 -0.75 4.63 4.78 2bjsA1 HIS 135 HB2 0.12 -0.03 0.01 -0.04 3.26 3.33 2bjsA1 HIS 135 HB3 0.08 -0.07 0.07 -0.04 3.20 3.23 2bjsA1 HIS 135 HD2 0.04 -0.09 -0.18 -0.04 6.97 6.70 2bjsA1 HIS 135 HE1 -0.20 0.05 -0.14 -0.04 7.75 7.42 2bjsA1 PRO 136 HA 0.06 0.03 0.35 -0.51 4.44 4.36 2bjsA1 PRO 136 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 2bjsA1 PRO 136 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 2bjsA1 PRO 136 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2bjsA1 PRO 136 HG3 -0.00 0.09 0.04 -0.04 2.03 2.11 2bjsA1 PRO 136 HD2 -0.03 0.14 -0.09 -0.04 3.68 3.66 2bjsA1 PRO 136 HD3 -0.03 0.23 -0.49 -0.04 3.65 3.32 2bjsA1 GLY 137 H 0.04 0.10 0.21 -0.55 8.43 8.23 2bjsA1 GLY 137 HA2 0.02 -0.05 0.40 -0.51 4.01 3.86 2bjsA1 GLY 137 HA3 0.05 0.16 0.47 -0.51 4.01 4.19 2bjsA1 PHE 138 H 0.21 0.63 -0.35 -0.55 8.34 8.28 2bjsA1 PHE 138 HA 0.04 0.08 0.36 -0.75 4.62 4.34 2bjsA1 PHE 138 HB2 0.08 0.09 -0.02 -0.04 3.15 3.25 2bjsA1 PHE 138 HB3 0.04 0.05 0.09 -0.04 3.06 3.19 2bjsA1 PHE 138 HD2 -0.04 0.00 -0.07 -0.04 7.28 7.13 2bjsA1 PHE 138 HE2 -0.47 0.03 -0.06 -0.04 7.38 6.84 2bjsA1 PHE 138 HZ -0.92 0.04 -0.05 -0.04 7.32 6.35 2bjsA1 GLN 139 H -0.09 0.18 -0.04 -0.55 8.47 7.98 2bjsA1 GLN 139 HA -1.37 0.13 0.43 -0.75 4.36 2.79 2bjsA1 GLN 139 HB2 -0.58 0.09 0.06 -0.04 2.15 1.68 2bjsA1 GLN 139 HB3 -0.44 -0.07 0.04 -0.04 2.02 1.51 2bjsA1 GLN 139 HG2 -0.92 -0.03 -0.29 -0.04 2.40 1.12 2bjsA1 GLN 139 HG3 -2.85 0.04 -0.02 -0.04 2.39 -0.48 2bjsA1 GLN 139 HE21 -0.26 0.04 -0.05 -0.04 6.97 6.66 2bjsA1 GLN 139 HE22 -0.61 -0.01 -0.06 -0.04 7.69 6.97 2bjsA1 ASP 140 H -0.23 0.05 -0.30 -0.55 8.40 7.37 2bjsA1 ASP 140 HA -0.25 0.07 0.47 -0.75 4.63 4.17 2bjsA1 ASP 140 HB2 -0.07 0.06 0.08 -0.04 2.71 2.75 2bjsA1 ASP 140 HB3 -0.07 0.03 0.02 -0.04 2.70 2.63 2bjsA1 PHE 141 H -0.02 0.60 -0.12 -0.55 8.34 8.24 2bjsA1 PHE 141 HA -0.06 -0.01 0.46 -0.75 4.62 4.25 2bjsA1 PHE 141 HB2 -0.04 0.01 0.10 -0.04 3.15 3.17 2bjsA1 PHE 141 HB3 -0.13 0.13 0.16 -0.04 3.06 3.18 2bjsA1 PHE 141 HD2 -0.05 0.04 -0.11 -0.04 7.28 7.12 2bjsA1 PHE 141 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.21 2bjsA1 PHE 141 HZ -0.08 -0.07 -0.07 -0.04 7.32 7.06 2bjsA1 ALA 142 H -0.40 0.69 -0.10 -0.55 8.40 8.04 2bjsA1 ALA 142 HA -0.16 -0.01 0.43 -0.75 4.34 3.85 2bjsA1 ALA 142 HB3 -0.70 0.02 0.07 -0.04 1.41 0.77 2bjsA1 GLU 143 H -0.41 0.63 -0.10 -0.55 8.60 8.17 2bjsA1 GLU 143 HA -0.10 0.06 0.50 -0.75 4.29 4.00 2bjsA1 GLU 143 HB2 -0.21 0.06 0.16 -0.04 2.09 2.06 2bjsA1 GLU 143 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.88 2bjsA1 GLU 143 HG2 -0.12 -0.00 0.04 -0.04 2.34 2.23 2bjsA1 GLU 143 HG3 -0.67 0.13 0.07 -0.04 2.34 1.83 2bjsA1 GLN 144 H -0.16 0.56 -0.12 -0.55 8.47 8.20 2bjsA1 GLN 144 HA 0.12 -0.01 0.50 -0.75 4.36 4.22 2bjsA1 GLN 144 HB2 -0.04 0.02 0.12 -0.04 2.15 2.21 2bjsA1 GLN 144 HB3 -0.19 0.11 0.16 -0.04 2.02 2.07 2bjsA1 GLN 144 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 2bjsA1 GLN 144 HG3 -0.03 -0.05 -0.17 -0.04 2.39 2.10 2bjsA1 GLN 144 HE21 0.08 0.02 0.01 -0.04 6.97 7.04 2bjsA1 GLN 144 HE22 0.07 -0.07 0.03 -0.04 7.69 7.68 2bjsA1 TYR 145 H -0.27 0.62 -0.18 -0.55 8.29 7.91 2bjsA1 TYR 145 HA -0.22 -0.06 0.46 -0.75 4.56 3.99 2bjsA1 TYR 145 HB2 -0.64 0.00 0.09 -0.04 3.06 2.47 2bjsA1 TYR 145 HB3 -0.19 0.17 0.14 -0.04 2.98 3.07 2bjsA1 TYR 145 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 2bjsA1 TYR 145 HE2 0.03 0.01 -0.10 -0.04 6.85 6.76 2bjsA1 TYR 146 H 0.00 0.58 -0.16 -0.55 8.29 8.16 2bjsA1 TYR 146 HA -0.52 -0.01 0.36 -0.75 4.56 3.64 2bjsA1 TYR 146 HB2 -0.09 0.10 0.14 -0.04 3.06 3.17 2bjsA1 TYR 146 HB3 -0.90 0.14 0.13 -0.04 2.98 2.31 2bjsA1 TYR 146 HD2 -1.20 -0.00 -0.20 -0.04 7.15 5.71 2bjsA1 TYR 146 HE2 -0.34 0.04 -0.17 -0.04 6.85 6.34 2bjsA1 TRP 147 H -0.22 0.43 -0.21 -0.55 7.97 7.41 2bjsA1 TRP 147 HA -0.01 0.03 0.58 -0.75 4.62 4.47 2bjsA1 TRP 147 HB2 -0.06 0.09 0.15 -0.04 3.23 3.37 2bjsA1 TRP 147 HB3 -0.06 -0.05 0.08 -0.04 3.23 3.16 2bjsA1 TRP 147 HD1 -0.07 -0.02 -0.06 -0.04 7.22 7.04 2bjsA1 TRP 147 HE1 -0.11 -0.03 -0.02 -0.04 10.20 10.00 2bjsA1 TRP 147 HE3 -0.43 -0.03 0.02 -0.04 7.59 7.11 2bjsA1 TRP 147 HZ2 -0.20 -0.07 0.01 -0.04 7.44 7.14 2bjsA1 TRP 147 HZ3 -1.02 -0.03 -0.01 -0.04 7.13 6.03 2bjsA1 TRP 147 HH2 -0.23 0.17 0.10 -0.04 7.19 7.18 2bjsA1 ASP 148 H -0.08 0.57 -0.07 -0.55 8.40 8.28 2bjsA1 ASP 148 HA 0.03 0.02 0.46 -0.75 4.63 4.39 2bjsA1 ASP 148 HB2 -0.16 0.09 0.19 -0.04 2.71 2.79 2bjsA1 ASP 148 HB3 -0.02 -0.08 -0.00 -0.04 2.70 2.55 2bjsA1 VAL 149 H -0.66 0.75 -0.04 -0.55 8.24 7.73 2bjsA1 VAL 149 HA -0.42 -0.02 0.50 -0.75 4.13 3.43 2bjsA1 VAL 149 HB -0.99 -0.02 0.05 -0.04 2.12 1.11 2bjsA1 VAL 149 HG13 -1.63 0.07 -0.03 -0.04 0.97 -0.67 2bjsA1 VAL 149 HG23 -0.54 -0.01 0.00 -0.04 0.95 0.36 2bjsA1 PHE 150 H -0.36 0.64 -0.18 -0.55 8.34 7.90 2bjsA1 PHE 150 HA 0.16 -0.02 0.49 -0.75 4.62 4.50 2bjsA1 PHE 150 HB2 -0.19 0.10 0.10 -0.04 3.15 3.12 2bjsA1 PHE 150 HB3 0.18 0.10 0.17 -0.04 3.06 3.47 2bjsA1 PHE 150 HD2 0.04 0.04 -0.18 -0.04 7.28 7.14 2bjsA1 PHE 150 HE2 -0.42 -0.02 -0.19 -0.04 7.38 6.71 2bjsA1 PHE 150 HZ -0.33 0.10 -0.28 -0.04 7.32 6.77 2bjsA1 GLY 151 H 0.20 0.52 -0.27 -0.55 8.43 8.33 2bjsA1 GLY 151 HA2 0.25 0.01 0.41 -0.51 4.01 4.17 2bjsA1 GLY 151 HA3 0.22 0.09 0.32 -0.51 4.01 4.13 2bjsA1 LEU 152 H 0.03 0.47 -0.06 -0.55 8.37 8.27 2bjsA1 LEU 152 HA 0.24 0.03 0.47 -0.75 4.35 4.34 2bjsA1 LEU 152 HB2 0.06 0.05 0.10 -0.04 1.64 1.80 2bjsA1 LEU 152 HB3 -0.17 0.09 0.15 -0.04 1.64 1.67 2bjsA1 LEU 152 HG -0.10 -0.00 -0.26 -0.04 1.64 1.24 2bjsA1 LEU 152 HD13 0.21 -0.00 0.03 -0.04 0.93 1.13 2bjsA1 LEU 152 HD23 -0.46 -0.02 -0.06 -0.04 0.89 0.32 2bjsA1 SER 153 H -0.05 0.62 -0.25 -0.55 8.46 8.23 2bjsA1 SER 153 HA -0.07 -0.03 0.32 -0.75 4.49 3.95 2bjsA1 SER 153 HB2 0.11 0.15 0.15 -0.04 3.95 4.31 2bjsA1 SER 153 HB3 -0.23 -0.10 -0.02 -0.04 3.93 3.54 2bjsA1 SER 154 H 0.01 0.63 -0.15 -0.55 8.46 8.40 2bjsA1 SER 154 HA 0.04 -0.04 0.45 -0.75 4.49 4.18 2bjsA1 SER 154 HB2 0.06 0.15 0.17 -0.04 3.95 4.29 2bjsA1 SER 154 HB3 0.08 -0.06 0.01 -0.04 3.93 3.92 2bjsA1 ALA 155 H -0.10 0.50 -0.18 -0.55 8.40 8.07 2bjsA1 ALA 155 HA -0.16 0.07 0.56 -0.75 4.34 4.05 2bjsA1 ALA 155 HB3 -0.68 0.03 0.04 -0.04 1.41 0.76 2bjsA1 LEU 156 H -0.06 0.61 -0.06 -0.55 8.37 8.32 2bjsA1 LEU 156 HA 0.04 -0.02 0.39 -0.75 4.35 4.01 2bjsA1 LEU 156 HB2 0.03 0.11 0.12 -0.04 1.64 1.85 2bjsA1 LEU 156 HB3 0.22 -0.05 -0.01 -0.04 1.64 1.76 2bjsA1 LEU 156 HG 0.02 0.19 0.02 -0.04 1.64 1.83 2bjsA1 LEU 156 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 2bjsA1 LEU 156 HD23 0.18 -0.02 -0.03 -0.04 0.89 0.98 2bjsA1 LEU 157 H 0.01 0.63 -0.21 -0.55 8.37 8.26 2bjsA1 LEU 157 HA 0.19 -0.02 0.37 -0.75 4.35 4.13 2bjsA1 LEU 157 HB2 0.02 0.20 0.15 -0.04 1.64 1.97 2bjsA1 LEU 157 HB3 0.18 -0.20 -0.01 -0.04 1.64 1.56 2bjsA1 LEU 157 HG -0.25 0.21 -0.01 -0.04 1.64 1.54 2bjsA1 LEU 157 HD13 -0.39 -0.03 -0.19 -0.04 0.93 0.28 2bjsA1 LEU 157 HD23 -0.33 -0.03 -0.09 -0.04 0.89 0.40 2bjsA1 LYS 158 H 0.06 0.48 -0.22 -0.55 8.42 8.19 2bjsA1 LYS 158 HA 0.13 0.22 0.70 -0.75 4.32 4.62 2bjsA1 LYS 158 HB2 -0.00 0.24 0.26 -0.04 1.87 2.33 2bjsA1 LYS 158 HB3 0.03 -0.13 0.11 -0.04 1.79 1.76 2bjsA1 LYS 158 HG2 0.06 -0.01 0.04 -0.04 1.46 1.52 2bjsA1 LYS 158 HG3 0.05 0.20 0.15 -0.04 1.46 1.82 2bjsA1 LYS 158 HD2 -0.03 0.12 0.08 -0.04 1.69 1.82 2bjsA1 LYS 158 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 2bjsA1 LYS 158 HE2 0.05 -0.11 -0.06 -0.04 2.99 2.83 2bjsA1 LYS 158 HE3 0.04 0.02 -0.10 -0.04 2.99 2.92 2bjsA1 GLY 159 H 0.05 0.45 -0.11 -0.55 8.43 8.27 2bjsA1 GLY 159 HA2 0.01 -0.01 0.44 -0.51 4.01 3.94 2bjsA1 GLY 159 HA3 -0.03 0.04 0.29 -0.51 4.01 3.79 2bjsA1 TYR 160 H 0.27 0.55 -0.06 -0.55 8.29 8.49 2bjsA1 TYR 160 HA 0.20 0.05 0.43 -0.75 4.56 4.48 2bjsA1 TYR 160 HB2 0.13 0.03 0.09 -0.04 3.06 3.26 2bjsA1 TYR 160 HB3 0.24 -0.00 -0.11 -0.04 2.98 3.07 2bjsA1 TYR 160 HD2 0.15 0.08 -0.15 -0.04 7.15 7.19 2bjsA1 TYR 160 HE2 -0.03 0.00 -0.12 -0.04 6.85 6.66 2bjsA1 ALA 161 H 0.43 0.53 -0.22 -0.55 8.40 8.59 2bjsA1 ALA 161 HA 0.22 0.03 0.40 -0.75 4.34 4.23 2bjsA1 ALA 161 HB3 0.15 0.01 0.04 -0.04 1.41 1.57 2bjsA1 LEU 162 H 0.10 0.57 -0.12 -0.55 8.37 8.38 2bjsA1 LEU 162 HA 0.01 0.18 0.42 -0.75 4.35 4.21 2bjsA1 LEU 162 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 2bjsA1 LEU 162 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 2bjsA1 LEU 162 HG 0.04 0.10 0.04 -0.04 1.64 1.78 2bjsA1 LEU 162 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2bjsA1 LEU 162 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 2bjsA1 ALA 163 H 0.11 0.52 -0.25 -0.55 8.40 8.23 2bjsA1 ALA 163 HA 0.08 -0.04 0.37 -0.75 4.34 3.99 2bjsA1 ALA 163 HB3 0.17 0.02 0.10 -0.04 1.41 1.65 2bjsA1 LEU 164 H 0.15 0.36 -0.43 -0.55 8.37 7.91 2bjsA1 LEU 164 HA 0.09 0.10 0.55 -0.75 4.35 4.34 2bjsA1 LEU 164 HB2 0.11 0.05 0.12 -0.04 1.64 1.89 2bjsA1 LEU 164 HB3 0.17 -0.05 0.13 -0.04 1.64 1.85 2bjsA1 LEU 164 HG 0.21 0.01 -0.10 -0.04 1.64 1.72 2bjsA1 LEU 164 HD13 0.45 -0.02 -0.09 -0.04 0.93 1.23 2bjsA1 LEU 164 HD23 -0.37 -0.00 -0.04 -0.04 0.89 0.44 2bjsA1 GLY 165 H -0.00 0.44 -0.45 -0.55 8.43 7.88 2bjsA1 GLY 165 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.71 2bjsA1 GLY 165 HA3 -0.09 0.08 0.66 -0.51 4.01 4.15 2bjsA1 LYS 166 H -0.15 0.49 -0.07 -0.55 8.42 8.13 2bjsA1 LYS 166 HA -0.28 0.11 0.60 -0.75 4.32 3.99 2bjsA1 LYS 166 HB2 -0.44 0.01 -0.01 -0.04 1.87 1.39 2bjsA1 LYS 166 HB3 -0.61 -0.14 0.09 -0.04 1.79 1.10 2bjsA1 LYS 166 HG2 -0.64 0.10 -0.26 -0.04 1.46 0.61 2bjsA1 LYS 166 HG3 -1.96 -0.05 -0.06 -0.04 1.46 -0.65 2bjsA1 LYS 166 HD2 -0.88 -0.10 -0.04 -0.04 1.69 0.63 2bjsA1 LYS 166 HD3 -0.57 0.10 -0.30 -0.04 1.68 0.87 2bjsA1 LYS 166 HE2 -1.67 0.09 -0.09 -0.04 2.99 1.28 2bjsA1 LYS 166 HE3 -1.81 -0.03 -0.06 -0.04 2.99 1.05 2bjsA1 GLU 167 H -0.08 0.10 0.11 -0.55 8.60 8.18 2bjsA1 GLU 167 HA -0.02 0.14 0.63 -0.75 4.29 4.29 2bjsA1 GLU 167 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2bjsA1 GLU 167 HB3 -0.01 0.10 0.11 -0.04 1.99 2.14 2bjsA1 GLU 167 HG2 0.03 0.09 0.01 -0.04 2.34 2.42 2bjsA1 GLU 167 HG3 0.06 0.00 0.05 -0.04 2.34 2.42 2bjsA1 GLU 168 H 0.02 0.15 0.13 -0.55 8.60 8.36 2bjsA1 GLU 168 HA 0.06 0.17 0.06 -0.75 4.29 3.82 2bjsA1 GLU 168 HB2 0.05 0.03 0.18 -0.04 2.09 2.30 2bjsA1 GLU 168 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 2bjsA1 GLU 168 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 2bjsA1 GLU 168 HG3 0.04 0.01 -0.23 -0.04 2.34 2.12 2bjsA1 ASN 169 H 0.05 0.06 -0.35 -0.55 8.53 7.75 2bjsA1 ASN 169 HA 0.08 0.13 0.64 -0.75 4.76 4.86 2bjsA1 ASN 169 HB2 0.03 0.02 0.02 -0.04 2.88 2.91 2bjsA1 ASN 169 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 2bjsA1 ASN 169 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 2bjsA1 ASN 169 HD22 0.02 0.00 -0.03 -0.04 7.74 7.70 2bjsA1 PHE 170 H 0.15 0.49 -0.35 -0.55 8.34 8.08 2bjsA1 PHE 170 HA -0.09 0.03 0.08 -0.75 4.62 3.89 2bjsA1 PHE 170 HB2 -0.19 0.02 0.09 -0.04 3.15 3.03 2bjsA1 PHE 170 HB3 -0.36 -0.02 0.07 -0.04 3.06 2.71 2bjsA1 PHE 170 HD2 -1.00 -0.06 -0.10 -0.04 7.28 6.08 2bjsA1 PHE 170 HE2 -0.16 0.02 -0.05 -0.04 7.38 7.14 2bjsA1 PHE 170 HZ -0.16 0.13 -0.04 -0.04 7.32 7.21 2bjsA1 PHE 171 H 0.16 0.14 -0.12 -0.55 8.34 7.96 2bjsA1 PHE 171 HA 0.10 0.18 0.82 -0.75 4.62 4.96 2bjsA1 PHE 171 HB2 0.11 0.03 0.02 -0.04 3.15 3.27 2bjsA1 PHE 171 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.98 2bjsA1 PHE 171 HD2 0.19 0.06 -0.02 -0.04 7.28 7.47 2bjsA1 PHE 171 HE2 0.32 0.05 -0.25 -0.04 7.38 7.45 2bjsA1 PHE 171 HZ 0.32 0.08 -0.11 -0.04 7.32 7.57 2bjsA1 ALA 172 H 0.21 0.13 -0.18 -0.55 8.40 8.01 2bjsA1 ALA 172 HA 0.22 0.05 0.24 -0.75 4.34 4.09 2bjsA1 ALA 172 HB3 0.13 0.03 0.07 -0.04 1.41 1.59 2bjsA1 ARG 173 H 0.03 0.57 -0.32 -0.55 8.46 8.18 2bjsA1 ARG 173 HA -0.00 0.04 0.42 -0.75 4.34 4.05 2bjsA1 ARG 173 HB2 -0.15 -0.06 0.06 -0.04 1.90 1.71 2bjsA1 ARG 173 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.73 2bjsA1 ARG 173 HG2 -0.24 0.14 -0.14 -0.04 1.67 1.40 2bjsA1 ARG 173 HG3 -0.82 -0.05 -0.27 -0.04 1.67 0.49 2bjsA1 ARG 173 HD2 -0.20 -0.06 -0.06 -0.04 3.22 2.87 2bjsA1 ARG 173 HD3 -0.10 -0.10 -0.10 -0.04 3.22 2.88 2bjsA1 HIS 174 H 0.12 0.56 -0.41 -0.55 8.41 8.13 2bjsA1 HIS 174 HA 0.08 0.10 0.70 -0.75 4.63 4.75 2bjsA1 HIS 174 HB2 0.08 0.21 0.06 -0.04 3.26 3.57 2bjsA1 HIS 174 HB3 0.06 -0.21 0.16 -0.04 3.20 3.17 2bjsA1 HIS 174 HD2 -0.11 0.23 0.08 -0.04 6.97 7.13 2bjsA1 HIS 174 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2bjsA1 PHE 175 H 0.25 0.60 -0.42 -0.55 8.34 8.21 2bjsA1 PHE 175 HA 0.09 0.04 0.67 -0.75 4.62 4.67 2bjsA1 PHE 175 HB2 0.00 -0.02 -0.16 -0.04 3.15 2.94 2bjsA1 PHE 175 HB3 -0.01 0.07 0.17 -0.04 3.06 3.25 2bjsA1 PHE 175 HD2 -0.21 0.05 -0.01 -0.04 7.28 7.07 2bjsA1 PHE 175 HE2 -0.47 0.07 0.02 -0.04 7.38 6.96 2bjsA1 PHE 175 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 2bjsA1 LYS 176 H 0.14 0.16 0.08 -0.55 8.42 8.25 2bjsA1 LYS 176 HA 0.18 0.31 0.89 -0.75 4.32 4.95 2bjsA1 LYS 176 HB2 0.13 -0.10 -0.02 -0.04 1.87 1.83 2bjsA1 LYS 176 HB3 0.08 -0.07 -0.02 -0.04 1.79 1.74 2bjsA1 PRO 177 HA -0.02 0.10 0.40 -0.51 4.44 4.41 2bjsA1 PRO 177 HB2 -0.29 0.02 0.05 -0.04 2.28 2.02 2bjsA1 PRO 177 HB3 -0.80 0.04 0.09 -0.04 2.02 1.31 2bjsA1 PRO 177 HG2 -0.33 0.06 0.08 -0.04 2.03 1.80 2bjsA1 PRO 177 HG3 -0.75 0.07 0.06 -0.04 2.03 1.38 2bjsA1 PRO 177 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 2bjsA1 PRO 177 HD3 0.10 0.26 0.25 -0.04 3.65 4.22 2bjsA1 ASP 178 H 0.04 0.10 -0.22 -0.55 8.40 7.76 2bjsA1 ASP 178 HA 0.13 0.14 0.41 -0.75 4.63 4.56 2bjsA1 ASP 178 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 2bjsA1 ASP 178 HB3 0.12 0.03 0.04 -0.04 2.70 2.84 2bjsA1 ASP 179 H 0.18 0.19 -0.29 -0.55 8.40 7.93 2bjsA1 ASP 179 HA 0.52 0.26 0.92 -0.75 4.63 5.58 2bjsA1 ASP 179 HB2 0.33 -0.09 0.14 -0.04 2.71 3.04 2bjsA1 ASP 179 HB3 0.29 0.05 -0.22 -0.04 2.70 2.77 2bjsA1 THR 180 H 0.17 0.36 0.11 -0.55 8.28 8.38 2bjsA1 THR 180 HA 0.18 0.04 0.21 -0.75 4.39 4.07 2bjsA1 THR 180 HB 0.13 -0.09 0.13 -0.04 4.32 4.45 2bjsA1 THR 180 HG23 0.24 0.02 0.02 -0.04 1.22 1.46 2bjsA1 LEU 181 H 0.12 0.57 0.15 -0.55 8.37 8.67 2bjsA1 LEU 181 HA 0.20 0.14 0.73 -0.75 4.35 4.67 2bjsA1 LEU 181 HB2 0.11 0.04 0.06 -0.04 1.64 1.80 2bjsA1 LEU 181 HB3 0.10 -0.00 0.14 -0.04 1.64 1.84 2bjsA1 LEU 181 HG 0.16 0.03 0.03 -0.04 1.64 1.82 2bjsA1 LEU 181 HD13 0.22 -0.03 -0.16 -0.04 0.93 0.92 2bjsA1 LEU 181 HD23 -0.38 0.01 -0.05 -0.04 0.89 0.43 2bjsA1 ALA 182 H 0.12 -0.00 -0.33 -0.55 8.40 7.64 2bjsA1 ALA 182 HA -0.11 0.13 0.48 -0.75 4.34 4.08 2bjsA1 ALA 182 HB3 -0.27 -0.02 0.11 -0.04 1.41 1.18 2bjsA1 SER 183 H -0.17 0.26 0.37 -0.55 8.46 8.37 2bjsA1 SER 183 HA 0.06 0.22 1.00 -0.75 4.49 5.01 2bjsA1 SER 183 HB2 0.01 0.10 0.02 -0.04 3.95 4.04 2bjsA1 SER 183 HB3 0.03 0.06 -0.06 -0.04 3.93 3.92 2bjsA1 VAL 184 H -0.23 0.60 0.37 -0.55 8.24 8.44 2bjsA1 VAL 184 HA 0.03 0.28 1.06 -0.75 4.13 4.74 2bjsA1 VAL 184 HB -1.24 -0.03 0.16 -0.04 2.12 0.97 2bjsA1 VAL 184 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.91 2bjsA1 VAL 184 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.80 2bjsA1 VAL 185 H 0.02 0.64 0.27 -0.55 8.24 8.61 2bjsA1 VAL 185 HA -0.02 0.24 0.96 -0.75 4.13 4.56 2bjsA1 VAL 185 HB 0.07 -0.02 0.10 -0.04 2.12 2.23 2bjsA1 VAL 185 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 2bjsA1 VAL 185 HG23 0.09 0.00 -0.19 -0.04 0.95 0.81 2bjsA1 LEU 186 H 0.18 0.74 0.28 -0.55 8.37 9.02 2bjsA1 LEU 186 HA 0.21 0.12 0.96 -0.75 4.35 4.89 2bjsA1 LEU 186 HB2 0.41 -0.04 0.30 -0.04 1.64 2.27 2bjsA1 LEU 186 HB3 0.21 -0.01 0.10 -0.04 1.64 1.90 2bjsA1 LEU 186 HG 0.43 0.06 -0.05 -0.04 1.64 2.05 2bjsA1 LEU 186 HD13 0.39 -0.02 -0.01 -0.04 0.93 1.25 2bjsA1 LEU 186 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 2bjsA1 ILE 187 H 0.16 0.60 0.29 -0.55 8.25 8.76 2bjsA1 ILE 187 HA -0.02 0.19 1.00 -0.75 4.18 4.60 2bjsA1 ILE 187 HB 0.08 -0.01 0.27 -0.04 1.89 2.18 2bjsA1 ILE 187 HG12 -0.06 -0.03 -0.12 -0.04 1.49 1.24 2bjsA1 ILE 187 HG13 0.04 0.04 -0.08 -0.04 1.21 1.17 2bjsA1 ILE 187 HG23 -0.32 -0.00 -0.18 -0.04 0.93 0.38 2bjsA1 ILE 187 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2bjsA1 ARG 188 H -0.27 0.74 0.43 -0.55 8.46 8.81 2bjsA1 ARG 188 HA -0.12 0.15 0.96 -0.75 4.34 4.58 2bjsA1 ARG 188 HB2 -1.23 -0.04 0.05 -0.04 1.90 0.63 2bjsA1 ARG 188 HB3 -0.42 0.02 0.19 -0.04 1.80 1.55 2bjsA1 ARG 188 HG2 -0.10 -0.02 -0.43 -0.04 1.67 1.07 2bjsA1 ARG 188 HG3 -0.11 -0.00 -0.06 -0.04 1.67 1.45 2bjsA1 ARG 188 HD2 -0.18 0.01 -0.07 -0.04 3.22 2.93 2bjsA1 ARG 188 HD3 -0.15 0.01 -0.05 -0.04 3.22 3.00 2bjsA1 TYR 189 H 0.15 0.51 0.20 -0.55 8.29 8.60 2bjsA1 TYR 189 HA 0.06 0.15 0.77 -0.75 4.56 4.78 2bjsA1 TYR 189 HB2 0.04 -0.08 0.05 -0.04 3.06 3.04 2bjsA1 TYR 189 HB3 0.08 0.11 0.01 -0.04 2.98 3.14 2bjsA1 TYR 189 HD2 0.10 -0.00 -0.11 -0.04 7.15 7.10 2bjsA1 TYR 189 HE2 0.10 0.01 -0.07 -0.04 6.85 6.84 2bjsA1 PRO 190 HA 0.10 -0.01 0.47 -0.51 4.44 4.49 2bjsA1 PRO 190 HB2 0.02 0.13 -0.17 -0.04 2.28 2.21 2bjsA1 PRO 190 HB3 0.00 0.02 -0.02 -0.04 2.02 1.98 2bjsA1 PRO 190 HG2 0.00 -0.07 -0.10 -0.04 2.03 1.83 2bjsA1 PRO 190 HG3 -0.04 0.18 0.01 -0.04 2.03 2.14 2bjsA1 PRO 190 HD2 0.16 -0.00 0.01 -0.04 3.68 3.81 2bjsA1 PRO 190 HD3 -0.01 0.29 -0.03 -0.04 3.65 3.86 2bjsA1 TYR 191 H 0.21 0.07 0.06 -0.55 8.29 8.08 2bjsA1 TYR 191 HA 0.15 0.08 0.48 -0.75 4.56 4.52 2bjsA1 TYR 191 HB2 0.04 -0.15 -0.00 -0.04 3.06 2.90 2bjsA1 TYR 191 HB3 0.04 0.00 0.07 -0.04 2.98 3.05 2bjsA1 TYR 191 HD2 0.04 0.07 -0.23 -0.04 7.15 6.98 2bjsA1 TYR 191 HE2 0.04 0.01 -0.08 -0.04 6.85 6.77 2bjsA1 LEU 192 H -0.23 0.24 -0.01 -0.55 8.37 7.82 2bjsA1 LEU 192 HA -0.22 0.12 0.63 -0.75 4.35 4.12 2bjsA1 LEU 192 HB2 -0.41 -0.07 -0.07 -0.04 1.64 1.05 2bjsA1 LEU 192 HB3 -0.23 0.14 -0.12 -0.04 1.64 1.39 2bjsA1 LEU 192 HG -0.17 -0.05 -0.77 -0.04 1.64 0.62 2bjsA1 LEU 192 HD13 -0.52 0.00 -0.06 -0.04 0.93 0.31 2bjsA1 LEU 192 HD23 -0.11 0.04 -0.03 -0.04 0.89 0.76 2bjsA1 ASP 193 H -0.16 0.26 -0.06 -0.55 8.40 7.89 2bjsA1 ASP 193 HA -0.06 0.05 0.74 -0.75 4.63 4.61 2bjsA1 ASP 193 HB2 -0.11 0.01 -0.13 -0.04 2.71 2.44 2bjsA1 ASP 193 HB3 0.03 0.01 0.12 -0.04 2.70 2.81 2bjsA1 PRO 194 HA 0.04 0.06 0.34 -0.51 4.44 4.37 2bjsA1 PRO 194 HB2 0.03 0.08 -0.07 -0.04 2.28 2.28 2bjsA1 PRO 194 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 2bjsA1 PRO 194 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 2bjsA1 PRO 194 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2bjsA1 PRO 194 HD2 -0.01 0.11 0.34 -0.04 3.68 4.07 2bjsA1 PRO 194 HD3 0.01 0.08 0.16 -0.04 3.65 3.86 2bjsA1 TYR 195 H 0.18 0.11 0.07 -0.55 8.29 8.10 2bjsA1 TYR 195 HA 0.01 0.17 0.57 -0.75 4.56 4.56 2bjsA1 TYR 195 HB2 0.20 0.06 0.07 -0.04 3.06 3.35 2bjsA1 TYR 195 HB3 0.11 -0.04 -0.05 -0.04 2.98 2.97 2bjsA1 TYR 195 HD2 0.06 -0.00 -0.22 -0.04 7.15 6.95 2bjsA1 TYR 195 HE2 0.16 0.14 -0.09 -0.04 6.85 7.03 2bjsA1 PRO 196 HA -0.02 0.03 0.27 -0.51 4.44 4.21 2bjsA1 PRO 196 HB2 -0.03 0.02 -0.32 -0.04 2.28 1.91 2bjsA1 PRO 196 HB3 -0.06 -0.04 -0.13 -0.04 2.02 1.74 2bjsA1 PRO 196 HG2 -0.16 0.04 -0.07 -0.04 2.03 1.80 2bjsA1 PRO 196 HG3 -0.19 0.00 -0.14 -0.04 2.03 1.66 2bjsA1 PRO 196 HD2 -0.85 0.11 0.11 -0.04 3.68 3.00 2bjsA1 PRO 196 HD3 -0.23 0.17 0.13 -0.04 3.65 3.67 2bjsA1 GLU 197 H -0.03 0.15 0.20 -0.55 8.60 8.37 2bjsA1 GLU 197 HA -0.14 0.09 0.36 -0.75 4.29 3.84 2bjsA1 GLU 197 HB2 -0.05 -0.04 0.16 -0.04 2.09 2.12 2bjsA1 GLU 197 HB3 -0.08 0.06 0.07 -0.04 1.99 1.99 2bjsA1 GLU 197 HG2 -0.07 0.03 0.11 -0.04 2.34 2.37 2bjsA1 GLU 197 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 2bjsA1 ALA 198 H -0.03 0.08 -0.17 -0.55 8.40 7.74 2bjsA1 ALA 198 HA -0.03 0.11 0.50 -0.75 4.34 4.17 2bjsA1 ALA 198 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 2bjsA1 ALA 199 H 0.02 0.32 -0.48 -0.55 8.40 7.72 2bjsA1 ALA 199 HA 0.05 0.19 0.75 -0.75 4.34 4.57 2bjsA1 ALA 199 HB3 0.13 -0.04 -0.07 -0.04 1.41 1.39 2bjsA1 ILE 200 H -0.06 0.47 -0.33 -0.55 8.25 7.78 2bjsA1 ILE 200 HA -0.11 0.22 0.95 -0.75 4.18 4.49 2bjsA1 ILE 200 HB -0.31 0.06 0.17 -0.04 1.89 1.77 2bjsA1 ILE 200 HG12 -1.28 -0.00 -0.17 -0.04 1.49 -0.01 2bjsA1 ILE 200 HG13 -0.25 0.08 -0.29 -0.04 1.21 0.71 2bjsA1 ILE 200 HG23 -0.49 -0.01 -0.08 -0.04 0.93 0.31 2bjsA1 ILE 200 HD13 -1.26 -0.04 -0.16 -0.04 0.88 -0.62 2bjsA1 LYS 201 H -0.01 0.66 0.24 -0.55 8.42 8.76 2bjsA1 LYS 201 HA -0.04 0.20 0.89 -0.75 4.32 4.62 2bjsA1 LYS 201 HB2 0.01 -0.08 -0.13 -0.04 1.87 1.63 2bjsA1 LYS 201 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 2bjsA1 THR 202 H -0.02 0.23 0.12 -0.55 8.28 8.06 2bjsA1 THR 202 HA -0.01 0.24 0.90 -0.75 4.39 4.77 2bjsA1 THR 202 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 2bjsA1 THR 202 HG23 -0.01 0.07 -0.22 -0.04 1.22 1.02 2bjsA1 ALA 203 H -0.00 0.65 0.08 -0.55 8.40 8.59 2bjsA1 ALA 203 HA 0.04 0.11 0.51 -0.75 4.34 4.25 2bjsA1 ALA 203 HB3 -0.04 -0.04 0.04 -0.04 1.41 1.33 2bjsA1 ALA 204 H 0.04 0.15 0.15 -0.55 8.40 8.19 2bjsA1 ALA 204 HA 0.02 0.16 0.38 -0.75 4.34 4.14 2bjsA1 ALA 204 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 2bjsA1 ASP 205 H -0.00 -0.00 -0.23 -0.55 8.40 7.62 2bjsA1 ASP 205 HA 0.01 0.20 0.60 -0.75 4.63 4.68 2bjsA1 ASP 205 HB2 0.02 0.08 0.14 -0.04 2.71 2.91 2bjsA1 ASP 205 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 2bjsA1 GLY 206 H -0.00 0.53 -0.58 -0.55 8.43 7.83 2bjsA1 GLY 206 HA2 -0.00 0.07 0.19 -0.51 4.01 3.76 2bjsA1 GLY 206 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 2bjsA1 THR 207 H -0.01 -0.06 -0.35 -0.55 8.28 7.31 2bjsA1 THR 207 HA 0.02 0.09 0.33 -0.75 4.39 4.08 2bjsA1 THR 207 HB -0.05 -0.13 -0.04 -0.04 4.32 4.06 2bjsA1 THR 207 HG23 0.00 0.06 -0.16 -0.04 1.22 1.08 2bjsA1 LYS 208 H 0.07 0.14 0.24 -0.55 8.42 8.32 2bjsA1 LYS 208 HA 0.01 0.25 0.74 -0.75 4.32 4.57 2bjsA1 LYS 208 HB2 0.27 -0.03 0.18 -0.04 1.87 2.24 2bjsA1 LYS 208 HB3 0.07 0.03 0.01 -0.04 1.79 1.86 2bjsA1 LYS 208 HG2 -0.07 0.06 -0.00 -0.04 1.46 1.41 2bjsA1 LYS 208 HG3 0.03 0.03 0.09 -0.04 1.46 1.58 2bjsA1 LYS 208 HD2 0.15 -0.03 0.02 -0.04 1.69 1.79 2bjsA1 LYS 208 HD3 -0.34 0.01 -0.02 -0.04 1.68 1.29 2bjsA1 LYS 208 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 2bjsA1 LYS 208 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2bjsA1 LEU 209 H 0.04 0.89 0.38 -0.55 8.37 9.13 2bjsA1 LEU 209 HA 0.12 0.05 1.01 -0.75 4.35 4.77 2bjsA1 LEU 209 HB2 0.05 -0.07 -0.25 -0.04 1.64 1.33 2bjsA1 LEU 209 HB3 0.09 0.07 -0.17 -0.04 1.64 1.59 2bjsA1 LEU 209 HG 0.02 0.12 -0.33 -0.04 1.64 1.41 2bjsA1 LEU 209 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.71 2bjsA1 LEU 209 HD23 0.01 0.01 -0.39 -0.04 0.89 0.49 2bjsA1 SER 210 H 0.15 0.56 0.06 -0.55 8.46 8.67 2bjsA1 SER 210 HA 0.21 0.30 0.99 -0.75 4.49 5.23 2bjsA1 SER 210 HB2 0.10 0.03 -0.07 -0.04 3.95 3.96 2bjsA1 SER 210 HB3 0.41 -0.03 0.06 -0.04 3.93 4.33 2bjsA1 PHE 211 H 0.21 0.37 0.15 -0.55 8.34 8.52 2bjsA1 PHE 211 HA 0.05 0.10 0.63 -0.75 4.62 4.65 2bjsA1 PHE 211 HB2 0.16 0.02 -0.21 -0.04 3.15 3.08 2bjsA1 PHE 211 HB3 0.12 -0.11 0.03 -0.04 3.06 3.06 2bjsA1 PHE 211 HD2 0.03 0.11 -0.10 -0.04 7.28 7.28 2bjsA1 PHE 211 HE2 -0.52 0.01 -0.08 -0.04 7.38 6.76 2bjsA1 PHE 211 HZ -0.24 0.02 -0.05 -0.04 7.32 7.01 2bjsA1 GLU 212 H -0.31 0.17 0.06 -0.55 8.60 7.98 2bjsA1 GLU 212 HA 0.09 0.04 0.33 -0.75 4.29 3.99 2bjsA1 GLU 212 HB2 -0.22 0.04 0.07 -0.04 2.09 1.93 2bjsA1 GLU 212 HB3 -0.21 0.11 0.04 -0.04 1.99 1.89 2bjsA1 GLU 212 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 2bjsA1 GLU 212 HG3 -0.05 0.05 -0.03 -0.04 2.34 2.28 2bjsA1 TRP 213 H 0.32 0.00 0.11 -0.55 7.97 7.85 2bjsA1 TRP 213 HA 0.14 0.33 0.35 -0.75 4.62 4.68 2bjsA1 TRP 213 HB2 0.16 0.01 -0.02 -0.04 3.23 3.34 2bjsA1 TRP 213 HB3 0.12 -0.08 0.04 -0.04 3.23 3.27 2bjsA1 TRP 213 HD1 0.04 -0.07 0.05 -0.04 7.22 7.20 2bjsA1 TRP 213 HE1 0.03 -0.01 0.00 -0.04 10.20 10.19 2bjsA1 TRP 213 HE3 0.06 0.04 -0.36 -0.04 7.59 7.29 2bjsA1 TRP 213 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 2bjsA1 TRP 213 HZ3 0.04 0.00 -0.09 -0.04 7.13 7.04 2bjsA1 TRP 213 HH2 0.03 0.01 -0.04 -0.04 7.19 7.15 2bjsA1 HIS 214 H 0.05 0.41 0.43 -0.55 8.41 8.75 2bjsA1 HIS 214 HA -0.05 0.04 0.57 -0.75 4.63 4.44 2bjsA1 HIS 214 HB2 -0.01 0.04 0.08 -0.04 3.26 3.34 2bjsA1 HIS 214 HB3 -0.05 0.13 -0.22 -0.04 3.20 3.01 2bjsA1 HIS 214 HD2 0.04 0.04 -0.50 -0.04 6.97 6.50 2bjsA1 HIS 214 HE1 -0.05 -0.10 -0.22 -0.04 7.75 7.34 2bjsA1 GLU 215 H 0.15 0.16 0.15 -0.55 8.60 8.52 2bjsA1 GLU 215 HA 0.08 0.32 0.70 -0.75 4.29 4.64 2bjsA1 GLU 215 HB2 0.13 -0.05 0.02 -0.04 2.09 2.16 2bjsA1 GLU 215 HB3 0.13 -0.02 -0.02 -0.04 1.99 2.04 2bjsA1 GLU 215 HG2 0.14 0.23 -0.23 -0.04 2.34 2.44 2bjsA1 GLU 215 HG3 0.22 -0.12 -0.13 -0.04 2.34 2.26 2bjsA1 ASP 216 H 0.22 0.24 0.06 -0.55 8.40 8.37 2bjsA1 ASP 216 HA 0.24 0.13 0.37 -0.75 4.63 4.62 2bjsA1 ASP 216 HB2 0.17 0.04 -0.02 -0.04 2.71 2.86 2bjsA1 ASP 216 HB3 0.23 -0.02 -0.27 -0.04 2.70 2.59 2bjsA1 VAL 217 H -0.01 0.25 0.08 -0.55 8.24 8.01 2bjsA1 VAL 217 HA 0.12 0.01 0.74 -0.75 4.13 4.25 2bjsA1 VAL 217 HB -0.19 0.03 0.14 -0.04 2.12 2.06 2bjsA1 VAL 217 HG13 -0.33 -0.01 -0.11 -0.04 0.97 0.48 2bjsA1 VAL 217 HG23 -0.12 0.07 -0.03 -0.04 0.95 0.84 2bjsA1 SER 218 H 0.30 0.25 0.06 -0.55 8.46 8.53 2bjsA1 SER 218 HA 0.25 0.10 0.31 -0.75 4.49 4.40 2bjsA1 SER 218 HB2 0.10 0.14 -0.05 -0.04 3.95 4.10 2bjsA1 SER 218 HB3 0.26 0.18 -0.33 -0.04 3.93 4.00 2bjsA1 LEU 219 H 0.04 0.69 0.26 -0.55 8.37 8.82 2bjsA1 LEU 219 HA 0.03 -0.05 0.76 -0.75 4.35 4.34 2bjsA1 LEU 219 HB2 -0.05 -0.06 0.10 -0.04 1.64 1.59 2bjsA1 LEU 219 HB3 -0.23 0.13 0.19 -0.04 1.64 1.69 2bjsA1 LEU 219 HG -0.41 0.03 -0.19 -0.04 1.64 1.03 2bjsA1 LEU 219 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2bjsA1 LEU 219 HD23 -0.30 -0.01 -0.10 -0.04 0.89 0.44 2bjsA1 ILE 220 H -0.20 0.28 0.26 -0.55 8.25 8.04 2bjsA1 ILE 220 HA -0.18 0.19 0.70 -0.75 4.18 4.14 2bjsA1 ILE 220 HB -0.22 0.13 0.08 -0.04 1.89 1.83 2bjsA1 ILE 220 HG12 -0.33 -0.08 -0.04 -0.04 1.49 1.00 2bjsA1 ILE 220 HG13 -0.21 -0.02 -0.27 -0.04 1.21 0.67 2bjsA1 ILE 220 HG23 -0.71 -0.01 -0.19 -0.04 0.93 -0.03 2bjsA1 ILE 220 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.62 2bjsA1 THR 221 H -0.13 0.74 0.32 -0.55 8.28 8.67 2bjsA1 THR 221 HA -0.12 0.18 1.00 -0.75 4.39 4.69 2bjsA1 THR 221 HB -0.06 0.03 0.04 -0.04 4.32 4.29 2bjsA1 THR 221 HG23 -0.18 0.01 -0.20 -0.04 1.22 0.80 2bjsA1 VAL 222 H -0.13 0.59 0.26 -0.55 8.24 8.41 2bjsA1 VAL 222 HA -0.04 0.19 0.87 -0.75 4.13 4.40 2bjsA1 VAL 222 HB 0.07 0.01 0.22 -0.04 2.12 2.38 2bjsA1 VAL 222 HG13 -0.23 -0.01 -0.09 -0.04 0.97 0.60 2bjsA1 VAL 222 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 2bjsA1 LEU 223 H 0.09 0.64 0.25 -0.55 8.37 8.81 2bjsA1 LEU 223 HA 0.12 0.19 0.91 -0.75 4.35 4.81 2bjsA1 LEU 223 HB2 -0.03 -0.04 -0.16 -0.04 1.64 1.38 2bjsA1 LEU 223 HB3 0.00 0.11 0.11 -0.04 1.64 1.81 2bjsA1 LEU 223 HG -0.01 -0.07 -0.57 -0.04 1.64 0.95 2bjsA1 LEU 223 HD13 0.02 -0.00 -0.26 -0.04 0.93 0.64 2bjsA1 LEU 223 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2bjsA1 TYR 224 H 0.22 0.53 0.24 -0.55 8.29 8.74 2bjsA1 TYR 224 HA -0.22 0.22 0.93 -0.75 4.56 4.73 2bjsA1 TYR 224 HB2 -0.50 -0.02 0.04 -0.04 3.06 2.54 2bjsA1 TYR 224 HB3 -0.04 0.05 0.17 -0.04 2.98 3.12 2bjsA1 TYR 224 HD2 -0.17 0.01 -0.16 -0.04 7.15 6.80 2bjsA1 TYR 224 HE2 -0.02 0.08 -0.09 -0.04 6.85 6.78 2bjsA1 GLN 225 H -0.64 0.31 0.20 -0.55 8.47 7.80 2bjsA1 GLN 225 HA -0.27 0.23 0.80 -0.75 4.36 4.36 2bjsA1 GLN 225 HB2 -0.16 -0.06 0.02 -0.04 2.15 1.90 2bjsA1 GLN 225 HB3 -0.12 0.12 0.17 -0.04 2.02 2.15 2bjsA1 GLN 225 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.32 2bjsA1 GLN 225 HG3 -0.07 -0.07 -0.30 -0.04 2.39 1.91 2bjsA1 GLN 225 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 2bjsA1 GLN 225 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 2bjsA1 SER 226 H -0.12 0.39 0.26 -0.55 8.46 8.43 2bjsA1 SER 226 HA -0.10 0.04 0.54 -0.75 4.49 4.21 2bjsA1 SER 226 HB2 -0.03 0.03 -0.23 -0.04 3.95 3.68 2bjsA1 SER 226 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2bjsA1 ASN 227 H -0.04 0.15 0.08 -0.55 8.53 8.18 2bjsA1 ASN 227 HA -0.08 0.03 0.18 -0.75 4.76 4.14 2bjsA1 ASN 227 HB2 -0.04 -0.07 0.12 -0.04 2.88 2.85 2bjsA1 ASN 227 HB3 -0.03 0.05 0.21 -0.04 2.79 2.98 2bjsA1 ASN 227 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 2bjsA1 ASN 227 HD22 -0.03 0.01 0.06 -0.04 7.74 7.74 2bjsA1 VAL 228 H -0.07 0.64 -0.04 -0.55 8.24 8.22 2bjsA1 VAL 228 HA -0.06 0.09 0.61 -0.75 4.13 4.02 2bjsA1 VAL 228 HB -0.06 -0.00 -0.06 -0.04 2.12 1.95 2bjsA1 VAL 228 HG13 -0.09 0.05 -0.18 -0.04 0.97 0.70 2bjsA1 VAL 228 HG23 -0.04 -0.02 -0.26 -0.04 0.95 0.59 2bjsA1 GLN 229 H -0.06 0.11 0.04 -0.55 8.47 8.01 2bjsA1 GLN 229 HA -0.05 0.01 0.46 -0.75 4.36 4.02 2bjsA1 GLN 229 HB2 -0.04 -0.08 0.11 -0.04 2.15 2.09 2bjsA1 GLN 229 HB3 -0.05 0.04 0.05 -0.04 2.02 2.01 2bjsA1 GLN 229 HG2 -0.03 0.14 0.07 -0.04 2.40 2.54 2bjsA1 GLN 229 HG3 -0.03 -0.04 -0.08 -0.04 2.39 2.19 2bjsA1 GLN 229 HE21 -0.03 0.06 -0.19 -0.04 6.97 6.77 2bjsA1 GLN 229 HE22 -0.04 0.39 0.01 -0.04 7.69 8.01 2bjsA1 ASN 230 H -0.06 -0.00 0.25 -0.55 8.53 8.17 2bjsA1 ASN 230 HA -0.08 0.16 0.68 -0.75 4.76 4.77 2bjsA1 ASN 230 HB2 -0.13 0.06 0.03 -0.04 2.88 2.80 2bjsA1 ASN 230 HB3 -0.13 0.10 -0.33 -0.04 2.79 2.39 2bjsA1 ASN 230 HD21 -0.07 -0.06 0.00 -0.04 7.03 6.86 2bjsA1 ASN 230 HD22 -0.08 0.37 0.01 -0.04 7.74 8.00 2bjsA1 LEU 231 H -0.06 0.01 0.22 -0.55 8.37 8.00 2bjsA1 LEU 231 HA 0.01 0.27 0.76 -0.75 4.35 4.64 2bjsA1 LEU 231 HB2 -0.12 -0.03 0.12 -0.04 1.64 1.56 2bjsA1 LEU 231 HB3 -0.14 0.08 -0.01 -0.04 1.64 1.53 2bjsA1 LEU 231 HG -0.04 -0.08 -0.01 -0.04 1.64 1.47 2bjsA1 LEU 231 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.72 2bjsA1 LEU 231 HD23 0.10 0.03 -0.12 -0.04 0.89 0.85 2bjsA1 GLN 232 H 0.07 0.62 0.42 -0.55 8.47 9.04 2bjsA1 GLN 232 HA 0.01 0.23 0.91 -0.75 4.36 4.75 2bjsA1 GLN 232 HB2 0.12 -0.07 -0.02 -0.04 2.15 2.13 2bjsA1 GLN 232 HB3 0.20 -0.02 -0.10 -0.04 2.02 2.06 2bjsA1 GLN 232 HG2 0.03 0.02 -0.26 -0.04 2.40 2.15 2bjsA1 GLN 232 HG3 0.02 0.04 -0.41 -0.04 2.39 1.99 2bjsA1 GLN 232 HE21 0.02 -0.01 -0.18 -0.04 6.97 6.76 2bjsA1 GLN 232 HE22 0.02 -0.00 -0.23 -0.04 7.69 7.44 2bjsA1 VAL 233 H 0.04 0.57 0.29 -0.55 8.24 8.60 2bjsA1 VAL 233 HA 0.18 0.28 1.09 -0.75 4.13 4.92 2bjsA1 VAL 233 HB -0.14 -0.04 -0.10 -0.04 2.12 1.80 2bjsA1 VAL 233 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 2bjsA1 VAL 233 HG23 0.22 0.11 -0.08 -0.04 0.95 1.16 2bjsA1 GLU 234 H -0.05 0.66 0.26 -0.55 8.60 8.93 2bjsA1 GLU 234 HA -0.67 -0.01 0.47 -0.75 4.29 3.33 2bjsA1 GLU 234 HB2 -0.88 -0.06 0.00 -0.04 2.09 1.11 2bjsA1 GLU 234 HB3 -0.27 0.00 0.12 -0.04 1.99 1.80 2bjsA1 GLU 234 HG2 -0.32 0.11 -0.18 -0.04 2.34 1.91 2bjsA1 GLU 234 HG3 -0.78 -0.08 -0.08 -0.04 2.34 1.36 2bjsA1 THR 235 H -0.18 0.55 0.17 -0.55 8.28 8.26 2bjsA1 THR 235 HA -0.07 0.23 0.67 -0.75 4.39 4.48 2bjsA1 THR 235 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 2bjsA1 THR 235 HG23 -0.02 0.06 -0.18 -0.04 1.22 1.04 2bjsA1 ALA 236 H -0.04 0.22 0.14 -0.55 8.40 8.17 2bjsA1 ALA 236 HA -0.06 0.09 0.46 -0.75 4.34 4.08 2bjsA1 ALA 236 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2bjsA1 ALA 237 H -0.03 0.04 -0.24 -0.55 8.40 7.62 2bjsA1 ALA 237 HA -0.02 0.13 0.59 -0.75 4.34 4.29 2bjsA1 ALA 237 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2bjsA1 GLY 238 H -0.07 0.54 -0.47 -0.55 8.43 7.87 2bjsA1 GLY 238 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.69 2bjsA1 GLY 238 HA3 0.00 0.18 0.73 -0.51 4.01 4.42 2bjsA1 TYR 239 H 0.18 0.07 0.12 -0.55 8.29 8.12 2bjsA1 TYR 239 HA 0.01 0.24 0.57 -0.75 4.56 4.62 2bjsA1 TYR 239 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 2bjsA1 TYR 239 HB3 0.01 0.03 -0.14 -0.04 2.98 2.84 2bjsA1 TYR 239 HD2 0.01 -0.00 -0.24 -0.04 7.15 6.88 2bjsA1 TYR 239 HE2 0.01 0.01 -0.16 -0.04 6.85 6.66 2bjsA1 GLN 240 H 0.07 0.56 0.32 -0.55 8.47 8.88 2bjsA1 GLN 240 HA 0.04 0.22 0.80 -0.75 4.36 4.67 2bjsA1 GLN 240 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.07 2bjsA1 GLN 240 HB3 0.01 -0.02 -0.31 -0.04 2.02 1.66 2bjsA1 GLN 240 HG2 0.01 -0.00 -0.24 -0.04 2.40 2.13 2bjsA1 GLN 240 HG3 0.00 0.12 -0.54 -0.04 2.39 1.93 2bjsA1 GLN 240 HE21 -0.00 -0.05 -0.08 -0.04 6.97 6.80 2bjsA1 GLN 240 HE22 -0.00 0.04 -0.15 -0.04 7.69 7.54 2bjsA1 ASP 241 H 0.01 0.58 0.20 -0.55 8.40 8.64 2bjsA1 ASP 241 HA -0.01 0.17 0.60 -0.75 4.63 4.65 2bjsA1 ASP 241 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 2bjsA1 ASP 241 HB3 -0.01 -0.01 -0.18 -0.04 2.70 2.45 2bjsA1 ILE 242 H -0.07 0.72 0.27 -0.55 8.25 8.63 2bjsA1 ILE 242 HA -0.07 0.08 0.64 -0.75 4.18 4.08 2bjsA1 ILE 242 HB -0.18 -0.04 0.04 -0.04 1.89 1.66 2bjsA1 ILE 242 HG12 -0.33 0.03 -0.17 -0.04 1.49 0.97 2bjsA1 ILE 242 HG13 -0.24 -0.02 -0.22 -0.04 1.21 0.70 2bjsA1 ILE 242 HG23 -0.17 0.04 -0.21 -0.04 0.93 0.55 2bjsA1 ILE 242 HD13 -1.04 0.00 -0.23 -0.04 0.88 -0.43 2bjsA1 GLU 243 H 0.03 0.17 0.10 -0.55 8.60 8.36 2bjsA1 GLU 243 HA -0.00 -0.00 0.37 -0.75 4.29 3.90 2bjsA1 GLU 243 HB2 0.04 0.01 0.08 -0.04 2.09 2.19 2bjsA1 GLU 243 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 2bjsA1 GLU 243 HG2 0.01 0.05 0.04 -0.04 2.34 2.41 2bjsA1 GLU 243 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 2bjsA1 ALA 244 H -0.02 0.04 0.12 -0.55 8.40 7.99 2bjsA1 ALA 244 HA 0.04 0.14 0.50 -0.75 4.34 4.26 2bjsA1 ALA 244 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.22 2bjsA1 ASP 245 H -0.10 0.29 -0.10 -0.55 8.40 7.94 2bjsA1 ASP 245 HA -0.20 0.06 0.36 -0.75 4.63 4.10 2bjsA1 ASP 245 HB2 -0.66 0.20 -0.05 -0.04 2.71 2.16 2bjsA1 ASP 245 HB3 -1.37 0.04 0.09 -0.04 2.70 1.41 2bjsA1 ASP 246 H -0.10 0.16 0.02 -0.55 8.40 7.93 2bjsA1 ASP 246 HA -0.20 0.35 0.69 -0.75 4.63 4.71 2bjsA1 ASP 246 HB2 0.02 0.03 0.21 -0.04 2.71 2.93 2bjsA1 ASP 246 HB3 -0.10 -0.03 0.04 -0.04 2.70 2.57 2bjsA1 THR 247 H -0.05 0.00 -0.47 -0.55 8.28 7.21 2bjsA1 THR 247 HA 0.12 0.18 0.99 -0.75 4.39 4.92 2bjsA1 THR 247 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 2bjsA1 THR 247 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2bjsA1 GLY 248 H -0.02 0.25 -0.07 -0.55 8.43 8.04 2bjsA1 GLY 248 HA2 0.36 0.13 0.89 -0.51 4.01 4.87 2bjsA1 GLY 248 HA3 0.17 -0.00 0.24 -0.51 4.01 3.90 2bjsA1 TYR 249 H 0.37 0.48 0.30 -0.55 8.29 8.89 2bjsA1 TYR 249 HA 0.10 0.33 0.98 -0.75 4.56 5.22 2bjsA1 TYR 249 HB2 -0.01 -0.06 0.14 -0.04 3.06 3.09 2bjsA1 TYR 249 HB3 -0.03 0.02 -0.09 -0.04 2.98 2.84 2bjsA1 TYR 249 HD2 -0.40 -0.04 -0.32 -0.04 7.15 6.35 2bjsA1 TYR 249 HE2 -0.11 -0.01 -0.14 -0.04 6.85 6.55 2bjsA1 LEU 250 H 0.05 0.65 0.33 -0.55 8.37 8.85 2bjsA1 LEU 250 HA -0.48 0.18 0.81 -0.75 4.35 4.11 2bjsA1 LEU 250 HB2 -0.32 -0.02 0.06 -0.04 1.64 1.32 2bjsA1 LEU 250 HB3 -0.10 -0.04 0.13 -0.04 1.64 1.60 2bjsA1 LEU 250 HG -0.00 0.07 -0.22 -0.04 1.64 1.45 2bjsA1 LEU 250 HD13 -0.66 0.03 -0.14 -0.04 0.93 0.12 2bjsA1 LEU 250 HD23 -0.21 -0.01 -0.12 -0.04 0.89 0.51 2bjsA1 ILE 251 H -0.44 0.73 0.46 -0.55 8.25 8.45 2bjsA1 ILE 251 HA -0.23 0.37 1.08 -0.75 4.18 4.64 2bjsA1 ILE 251 HB -1.56 -0.03 0.09 -0.04 1.89 0.34 2bjsA1 ILE 251 HG12 -0.50 0.07 -0.00 -0.04 1.49 1.01 2bjsA1 ILE 251 HG13 -0.40 -0.05 -0.05 -0.04 1.21 0.66 2bjsA1 ILE 251 HG23 -0.10 0.00 -0.05 -0.04 0.93 0.74 2bjsA1 ILE 251 HD13 -0.07 -0.00 -0.27 -0.04 0.88 0.50 2bjsA1 ASN 252 H -0.23 0.40 0.38 -0.55 8.53 8.53 2bjsA1 ASN 252 HA -0.34 0.22 0.55 -0.75 4.76 4.43 2bjsA1 ASN 252 HB2 -0.80 0.17 0.25 -0.04 2.88 2.45 2bjsA1 ASN 252 HB3 -1.40 0.02 0.07 -0.04 2.79 1.43 2bjsA1 ASN 252 HD21 -0.07 -0.17 -0.20 -0.04 7.03 6.55 2bjsA1 ASN 252 HD22 -0.22 0.48 -0.21 -0.04 7.74 7.75 2bjsA1 CYS 253 H -0.21 0.33 0.25 -0.55 8.50 8.32 2bjsA1 CYS 253 HA -0.19 0.03 0.82 -0.75 4.58 4.49 2bjsA1 CYS 253 HB2 -0.08 0.26 0.12 -0.04 2.97 3.23 2bjsA1 CYS 253 HB3 -0.07 0.03 0.02 -0.04 2.97 2.92 2bjsA1 GLY 254 H -0.06 0.50 0.00 -0.55 8.43 8.32 2bjsA1 GLY 254 HA2 0.07 0.16 0.82 -0.51 4.01 4.55 2bjsA1 GLY 254 HA3 0.09 -0.03 0.15 -0.51 4.01 3.71 2bjsA1 SER 255 H 0.18 0.64 0.32 -0.55 8.46 9.06 2bjsA1 SER 255 HA 0.08 0.03 0.35 -0.75 4.49 4.20 2bjsA1 SER 255 HB2 0.16 -0.02 0.12 -0.04 3.95 4.17 2bjsA1 SER 255 HB3 0.14 0.05 0.09 -0.04 3.93 4.17 2bjsA1 TYR 256 H 0.05 0.34 -0.12 -0.55 8.29 8.01 2bjsA1 TYR 256 HA -0.45 0.09 0.61 -0.75 4.56 4.06 2bjsA1 TYR 256 HB2 -1.36 -0.02 -0.03 -0.04 3.06 1.61 2bjsA1 TYR 256 HB3 -0.20 -0.00 -0.04 -0.04 2.98 2.70 2bjsA1 TYR 256 HD2 -0.61 -0.00 -0.08 -0.04 7.15 6.42 2bjsA1 TYR 256 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.71 2bjsA1 MET 257 H -0.00 0.30 0.01 -0.55 8.47 8.23 2bjsA1 MET 257 HA -0.04 0.00 0.59 -0.75 4.52 4.32 2bjsA1 MET 257 HB2 -0.15 0.03 0.21 -0.04 2.15 2.20 2bjsA1 MET 257 HB3 -0.05 0.18 0.14 -0.04 2.03 2.25 2bjsA1 MET 257 HG2 -0.04 0.00 -0.03 -0.04 2.63 2.53 2bjsA1 MET 257 HG3 0.07 0.04 -0.15 -0.04 2.56 2.48 2bjsA1 MET 257 HE3 -0.80 -0.01 -0.09 -0.04 2.10 1.16 2bjsA1 ALA 258 H -0.00 0.31 -0.17 -0.55 8.40 7.98 2bjsA1 ALA 258 HA 0.00 0.22 0.39 -0.75 4.34 4.20 2bjsA1 ALA 258 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 2bjsA1 HIS 259 H -0.01 0.49 -0.18 -0.55 8.41 8.17 2bjsA1 HIS 259 HA -0.11 -0.00 0.48 -0.75 4.63 4.25 2bjsA1 HIS 259 HB2 -0.14 0.02 0.17 -0.04 3.26 3.27 2bjsA1 HIS 259 HB3 -0.41 0.09 0.23 -0.04 3.20 3.07 2bjsA1 HIS 259 HD2 -0.38 -0.01 -0.04 -0.04 6.97 6.50 2bjsA1 HIS 259 HE1 -0.04 -0.11 0.04 -0.04 7.75 7.60 2bjsA1 LEU 260 H -0.23 0.55 -0.06 -0.55 8.37 8.08 2bjsA1 LEU 260 HA -0.28 0.01 0.35 -0.75 4.35 3.67 2bjsA1 LEU 260 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 2bjsA1 LEU 260 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.68 2bjsA1 LEU 260 HG -0.63 0.13 0.08 -0.04 1.64 1.18 2bjsA1 LEU 260 HD13 0.38 -0.04 -0.06 -0.04 0.93 1.17 2bjsA1 LEU 260 HD23 -0.10 -0.05 -0.06 -0.04 0.89 0.65 2bjsA1 THR 261 H -0.21 0.40 -0.36 -0.55 8.28 7.56 2bjsA1 THR 261 HA -0.82 0.23 0.86 -0.75 4.39 3.90 2bjsA1 THR 261 HB -0.23 -0.06 0.17 -0.04 4.32 4.16 2bjsA1 THR 261 HG23 -0.19 0.02 -0.04 -0.04 1.22 0.97 2bjsA1 ASN 262 H -0.25 0.41 -0.25 -0.55 8.53 7.89 2bjsA1 ASN 262 HA -0.13 0.03 0.36 -0.75 4.76 4.26 2bjsA1 ASN 262 HB2 -0.16 0.08 -0.11 -0.04 2.88 2.65 2bjsA1 ASN 262 HB3 -0.11 0.04 0.16 -0.04 2.79 2.83 2bjsA1 ASN 262 HD21 -0.04 -0.05 0.03 -0.04 7.03 6.93 2bjsA1 ASN 262 HD22 -0.06 0.01 0.04 -0.04 7.74 7.69 2bjsA1 ASN 263 H -0.06 0.64 -0.07 -0.55 8.53 8.50 2bjsA1 ASN 263 HA 0.01 -0.02 0.08 -0.75 4.76 4.08 2bjsA1 ASN 263 HB2 0.00 -0.06 -0.35 -0.04 2.88 2.43 2bjsA1 ASN 263 HB3 0.01 0.08 0.09 -0.04 2.79 2.93 2bjsA1 ASN 263 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.97 2bjsA1 ASN 263 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2bjsA1 TYR 264 H 0.05 0.44 -0.62 -0.55 8.29 7.60 2bjsA1 TYR 264 HA -0.00 0.05 0.50 -0.75 4.56 4.35 2bjsA1 TYR 264 HB2 -0.11 -0.01 0.08 -0.04 3.06 2.98 2bjsA1 TYR 264 HB3 -0.22 0.00 0.11 -0.04 2.98 2.83 2bjsA1 TYR 264 HD2 -0.31 -0.02 -0.06 -0.04 7.15 6.72 2bjsA1 TYR 264 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.66 2bjsA1 TYR 265 H 0.09 0.08 -0.20 -0.55 8.29 7.71 2bjsA1 TYR 265 HA -0.12 0.29 0.65 -0.75 4.56 4.62 2bjsA1 TYR 265 HB2 0.01 -0.08 0.02 -0.04 3.06 2.98 2bjsA1 TYR 265 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.94 2bjsA1 TYR 265 HD2 -0.12 0.09 -0.24 -0.04 7.15 6.84 2bjsA1 TYR 265 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 2bjsA1 LYS 266 H 0.03 0.32 -0.15 -0.55 8.42 8.05 2bjsA1 LYS 266 HA 0.03 -0.07 0.34 -0.75 4.32 3.86 2bjsA1 LYS 266 HB2 -0.01 0.07 -0.05 -0.04 1.87 1.84 2bjsA1 LYS 266 HB3 0.01 -0.02 -0.09 -0.04 1.79 1.65 2bjsA1 LYS 266 HG2 0.02 -0.04 0.01 -0.04 1.46 1.40 2bjsA1 LYS 266 HG3 0.01 0.17 -0.02 -0.04 1.46 1.57 2bjsA1 LYS 266 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.68 2bjsA1 LYS 266 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 2bjsA1 LYS 266 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 2bjsA1 LYS 266 HE3 0.01 -0.08 0.01 -0.04 2.99 2.88 2bjsA1 ALA 267 H 0.03 0.04 0.04 -0.55 8.40 7.97 2bjsA1 ALA 267 HA -0.02 0.31 0.67 -0.75 4.34 4.55 2bjsA1 ALA 267 HB3 0.07 -0.04 -0.13 -0.04 1.41 1.27 2bjsA1 PRO 268 HA 0.05 0.00 0.37 -0.51 4.44 4.36 2bjsA1 PRO 268 HB2 0.23 -0.01 -0.09 -0.04 2.28 2.38 2bjsA1 PRO 268 HB3 0.01 0.22 0.12 -0.04 2.02 2.33 2bjsA1 PRO 268 HG2 -0.38 -0.09 0.07 -0.04 2.03 1.58 2bjsA1 PRO 268 HG3 -0.58 0.18 0.10 -0.04 2.03 1.69 2bjsA1 PRO 268 HD2 -0.16 0.24 0.34 -0.04 3.68 4.06 2bjsA1 PRO 268 HD3 -0.13 0.31 0.15 -0.04 3.65 3.94 2bjsA1 ILE 269 H 0.09 0.12 0.23 -0.55 8.25 8.13 2bjsA1 ILE 269 HA 0.15 0.30 0.67 -0.75 4.18 4.55 2bjsA1 ILE 269 HB 0.01 -0.04 0.18 -0.04 1.89 2.00 2bjsA1 ILE 269 HG12 0.27 -0.02 -0.13 -0.04 1.49 1.57 2bjsA1 ILE 269 HG13 0.10 0.09 -0.00 -0.04 1.21 1.35 2bjsA1 ILE 269 HG23 0.22 -0.04 -0.12 -0.04 0.93 0.95 2bjsA1 ILE 269 HD13 -0.08 -0.01 -0.03 -0.04 0.88 0.72 2bjsA1 HIS 270 H -0.18 0.54 0.44 -0.55 8.41 8.67 2bjsA1 HIS 270 HA 0.24 0.14 0.91 -0.75 4.63 5.17 2bjsA1 HIS 270 HB2 0.09 0.01 0.11 -0.04 3.26 3.44 2bjsA1 HIS 270 HB3 0.25 0.03 -0.21 -0.04 3.20 3.23 2bjsA1 HIS 270 HD2 0.14 -0.05 -0.22 -0.04 6.97 6.80 2bjsA1 HIS 270 HE1 -0.01 -0.17 -0.07 -0.04 7.75 7.46 2bjsA1 ARG 271 H 0.26 0.56 0.38 -0.55 8.46 9.10 2bjsA1 ARG 271 HA 0.31 0.27 0.58 -0.75 4.34 4.75 2bjsA1 ARG 271 HB2 0.17 0.15 -0.00 -0.04 1.90 2.17 2bjsA1 ARG 271 HB3 0.25 -0.07 -0.39 -0.04 1.80 1.56 2bjsA1 ARG 271 HG2 0.08 -0.00 -0.13 -0.04 1.67 1.58 2bjsA1 ARG 271 HG3 0.01 0.02 -0.36 -0.04 1.67 1.30 2bjsA1 ARG 271 HD2 -0.13 -0.01 -0.15 -0.04 3.22 2.89 2bjsA1 ARG 271 HD3 -0.53 -0.03 -0.16 -0.04 3.22 2.45 2bjsA1 VAL 272 H 0.23 0.66 0.23 -0.55 8.24 8.81 2bjsA1 VAL 272 HA 0.06 0.19 0.88 -0.75 4.13 4.51 2bjsA1 VAL 272 HB 0.20 -0.13 0.16 -0.04 2.12 2.32 2bjsA1 VAL 272 HG13 -0.16 0.03 -0.18 -0.04 0.97 0.62 2bjsA1 VAL 272 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 2bjsA1 LYS 273 H 0.00 0.72 0.26 -0.55 8.42 8.84 2bjsA1 LYS 273 HA 0.06 0.08 0.61 -0.75 4.32 4.32 2bjsA1 LYS 273 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 2bjsA1 LYS 273 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.85 2bjsA1 LYS 273 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.33 2bjsA1 LYS 273 HG3 -0.00 0.08 -0.05 -0.04 1.46 1.45 2bjsA1 LYS 273 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 2bjsA1 LYS 273 HD3 -0.00 -0.07 -0.12 -0.04 1.68 1.45 2bjsA1 LYS 273 HE2 -0.02 0.01 -0.25 -0.04 2.99 2.69 2bjsA1 LYS 273 HE3 -0.04 0.05 -0.12 -0.04 2.99 2.84 2bjsA1 TRP 274 H 0.22 0.61 0.28 -0.55 7.97 8.53 2bjsA1 TRP 274 HA -0.10 0.06 0.49 -0.75 4.62 4.32 2bjsA1 TRP 274 HB2 -0.07 0.07 -0.33 -0.04 3.23 2.85 2bjsA1 TRP 274 HB3 -0.09 -0.01 -0.18 -0.04 3.23 2.90 2bjsA1 TRP 274 HD1 -0.30 0.06 -0.12 -0.04 7.22 6.83 2bjsA1 TRP 274 HE1 -2.59 -0.00 -0.20 -0.04 10.20 7.37 2bjsA1 TRP 274 HE3 -0.10 -0.00 -0.08 -0.04 7.59 7.37 2bjsA1 TRP 274 HZ2 -0.34 -0.01 -0.07 -0.04 7.44 6.98 2bjsA1 TRP 274 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.97 2bjsA1 TRP 274 HH2 -0.08 -0.02 -0.03 -0.04 7.19 7.02 2bjsA1 VAL 275 H -0.53 0.32 0.13 -0.55 8.24 7.61 2bjsA1 VAL 275 HA -0.86 0.07 0.62 -0.75 4.13 3.20 2bjsA1 VAL 275 HB -0.27 -0.00 -0.04 -0.04 2.12 1.76 2bjsA1 VAL 275 HG13 -0.24 -0.02 -0.19 -0.04 0.97 0.48 2bjsA1 VAL 275 HG23 -0.21 0.09 -0.29 -0.04 0.95 0.51 2bjsA1 ASN 276 H -0.86 0.15 -0.01 -0.55 8.53 7.27 2bjsA1 ASN 276 HA -0.17 0.21 0.66 -0.75 4.76 4.70 2bjsA1 ASN 276 HB2 -0.36 0.00 0.07 -0.04 2.88 2.55 2bjsA1 ASN 276 HB3 -0.11 -0.02 0.22 -0.04 2.79 2.84 2bjsA1 ASN 276 HD21 -0.08 0.39 0.10 -0.04 7.03 7.41 2bjsA1 ASN 276 HD22 0.16 -0.07 0.07 -0.04 7.74 7.86 2bjsA1 ALA 277 H 0.01 0.63 -0.01 -0.55 8.40 8.48 2bjsA1 ALA 277 HA 0.11 0.04 0.66 -0.75 4.34 4.41 2bjsA1 ALA 277 HB3 -0.04 0.02 -0.23 -0.04 1.41 1.12 2bjsA1 GLU 278 H 0.09 0.09 0.07 -0.55 8.60 8.30 2bjsA1 GLU 278 HA 0.13 0.24 0.71 -0.75 4.29 4.62 2bjsA1 GLU 278 HB2 0.12 -0.08 0.17 -0.04 2.09 2.25 2bjsA1 GLU 278 HB3 0.04 -0.03 0.19 -0.04 1.99 2.15 2bjsA1 GLU 278 HG2 0.06 -0.02 0.01 -0.04 2.34 2.34 2bjsA1 GLU 278 HG3 0.07 0.04 -0.15 -0.04 2.34 2.26 2bjsA1 ARG 279 H 0.13 0.78 0.41 -0.55 8.46 9.23 2bjsA1 ARG 279 HA 0.08 0.03 0.66 -0.75 4.34 4.34 2bjsA1 ARG 279 HB2 0.03 -0.15 0.06 -0.04 1.90 1.80 2bjsA1 ARG 279 HB3 0.02 0.04 -0.45 -0.04 1.80 1.38 2bjsA1 ARG 279 HG2 0.12 0.23 -0.06 -0.04 1.67 1.91 2bjsA1 ARG 279 HG3 0.11 -0.05 -0.29 -0.04 1.67 1.41 2bjsA1 ARG 279 HD2 -0.07 -0.01 -0.15 -0.04 3.22 2.95 2bjsA1 ARG 279 HD3 -0.06 -0.03 -0.22 -0.04 3.22 2.87 2bjsA1 GLN 280 H 0.09 0.07 0.23 -0.55 8.47 8.32 2bjsA1 GLN 280 HA 0.19 0.40 1.05 -0.75 4.36 5.24 2bjsA1 GLN 280 HB2 0.23 -0.18 0.09 -0.04 2.15 2.24 2bjsA1 GLN 280 HB3 0.25 0.07 -0.03 -0.04 2.02 2.27 2bjsA1 GLN 280 HG2 0.25 0.14 -0.12 -0.04 2.40 2.63 2bjsA1 GLN 280 HG3 0.16 -0.11 -0.26 -0.04 2.39 2.14 2bjsA1 GLN 280 HE21 0.10 0.33 0.10 -0.04 6.97 7.45 2bjsA1 GLN 280 HE22 0.19 0.02 -0.13 -0.04 7.69 7.73 2bjsA1 SER 281 H 0.19 0.66 0.26 -0.55 8.46 9.02 2bjsA1 SER 281 HA 0.08 0.12 0.82 -0.75 4.49 4.76 2bjsA1 SER 281 HB2 0.21 0.00 -0.09 -0.04 3.95 4.03 2bjsA1 SER 281 HB3 0.24 0.00 0.13 -0.04 3.93 4.26 2bjsA1 LEU 282 H 0.14 0.71 0.22 -0.55 8.37 8.89 2bjsA1 LEU 282 HA 0.14 0.44 1.11 -0.75 4.35 5.28 2bjsA1 LEU 282 HB2 0.25 -0.11 0.26 -0.04 1.64 2.00 2bjsA1 LEU 282 HB3 0.14 0.01 0.12 -0.04 1.64 1.88 2bjsA1 LEU 282 HG 0.32 -0.03 -0.21 -0.04 1.64 1.68 2bjsA1 LEU 282 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 2bjsA1 LEU 282 HD23 0.22 0.05 -0.14 -0.04 0.89 0.97 2bjsA1 PRO 283 HA -0.06 0.09 0.80 -0.51 4.44 4.76 2bjsA1 PRO 283 HB2 -1.12 0.01 -0.18 -0.04 2.28 0.95 2bjsA1 PRO 283 HB3 -0.25 -0.00 -0.04 -0.04 2.02 1.69 2bjsA1 PRO 283 HG2 -0.07 -0.04 0.08 -0.04 2.03 1.97 2bjsA1 PRO 283 HG3 0.03 0.05 -0.04 -0.04 2.03 2.03 2bjsA1 PRO 283 HD2 0.05 0.46 0.27 -0.04 3.68 4.42 2bjsA1 PRO 283 HD3 0.04 0.00 -0.31 -0.04 3.65 3.34 2bjsA1 PHE 284 H -0.06 0.52 0.31 -0.55 8.34 8.56 2bjsA1 PHE 284 HA -0.23 0.36 0.95 -0.75 4.62 4.95 2bjsA1 PHE 284 HB2 -0.13 -0.01 0.07 -0.04 3.15 3.05 2bjsA1 PHE 284 HB3 -0.18 -0.02 0.25 -0.04 3.06 3.07 2bjsA1 PHE 284 HD2 -0.26 0.02 -0.17 -0.04 7.28 6.82 2bjsA1 PHE 284 HE2 -0.59 -0.01 -0.20 -0.04 7.38 6.54 2bjsA1 PHE 284 HZ -0.19 -0.03 -0.10 -0.04 7.32 6.95 2bjsA1 PHE 285 H -0.30 0.63 0.25 -0.55 8.34 8.37 2bjsA1 PHE 285 HA -0.18 0.08 0.84 -0.75 4.62 4.61 2bjsA1 PHE 285 HB2 -0.16 -0.04 0.21 -0.04 3.15 3.12 2bjsA1 PHE 285 HB3 -0.09 0.08 0.03 -0.04 3.06 3.04 2bjsA1 PHE 285 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.09 2bjsA1 PHE 285 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.21 2bjsA1 PHE 285 HZ -0.03 0.02 -0.11 -0.04 7.32 7.16 2bjsA1 VAL 286 H -0.20 0.66 0.35 -0.55 8.24 8.50 2bjsA1 VAL 286 HA -0.48 0.06 0.55 -0.75 4.13 3.50 2bjsA1 VAL 286 HB -0.31 -0.12 0.29 -0.04 2.12 1.93 2bjsA1 VAL 286 HG13 -0.86 -0.00 -0.13 -0.04 0.97 -0.07 2bjsA1 VAL 286 HG23 -0.23 0.03 -0.08 -0.04 0.95 0.63 2bjsA1 ASN 287 H -0.15 0.25 0.27 -0.55 8.53 8.36 2bjsA1 ASN 287 HA -0.43 0.02 0.74 -0.75 4.76 4.33 2bjsA1 ASN 287 HB2 -0.01 -0.07 -0.45 -0.04 2.88 2.32 2bjsA1 ASN 287 HB3 0.02 0.05 -0.07 -0.04 2.79 2.75 2bjsA1 ASN 287 HD21 0.05 0.02 -0.08 -0.04 7.03 6.97 2bjsA1 ASN 287 HD22 0.05 0.43 -0.17 -0.04 7.74 8.01 2bjsA1 LEU 288 H -1.81 0.09 0.08 -0.55 8.37 6.19 2bjsA1 LEU 288 HA -0.00 0.18 0.66 -0.75 4.35 4.44 2bjsA1 LEU 288 HB2 -0.55 0.01 0.15 -0.04 1.64 1.22 2bjsA1 LEU 288 HB3 -0.06 0.03 0.24 -0.04 1.64 1.80 2bjsA1 LEU 288 HG -0.60 -0.09 -0.04 -0.04 1.64 0.86 2bjsA1 LEU 288 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.85 2bjsA1 LEU 288 HD23 -0.02 0.01 -0.31 -0.04 0.89 0.53 2bjsA1 GLY 289 H 0.09 0.26 0.22 -0.55 8.43 8.46 2bjsA1 GLY 289 HA2 0.20 0.35 0.79 -0.51 4.01 4.85 2bjsA1 GLY 289 HA3 0.19 -0.00 0.32 -0.51 4.01 4.01 2bjsA1 TYR 290 H 0.39 0.26 0.15 -0.55 8.29 8.54 2bjsA1 TYR 290 HA 0.16 0.06 0.22 -0.75 4.56 4.25 2bjsA1 TYR 290 HB2 0.35 0.11 0.13 -0.04 3.06 3.62 2bjsA1 TYR 290 HB3 0.19 -0.03 0.10 -0.04 2.98 3.20 2bjsA1 TYR 290 HD2 0.11 0.00 -0.07 -0.04 7.15 7.16 2bjsA1 TYR 290 HE2 0.07 0.05 -0.05 -0.04 6.85 6.87 2bjsA1 ASP 291 H 0.24 0.07 -0.17 -0.55 8.40 8.00 2bjsA1 ASP 291 HA 0.05 0.18 0.73 -0.75 4.63 4.83 2bjsA1 ASP 291 HB2 0.15 -0.01 0.01 -0.04 2.71 2.82 2bjsA1 ASP 291 HB3 0.11 0.04 0.12 -0.04 2.70 2.92 2bjsA1 SER 292 H 0.12 0.28 -0.37 -0.55 8.46 7.95 2bjsA1 SER 292 HA 0.11 0.08 0.45 -0.75 4.49 4.37 2bjsA1 SER 292 HB2 0.03 -0.00 0.16 -0.04 3.95 4.09 2bjsA1 SER 292 HB3 -0.09 0.08 0.02 -0.04 3.93 3.89 2bjsA1 VAL 293 H -0.03 0.27 0.21 -0.55 8.24 8.14 2bjsA1 VAL 293 HA 0.10 0.21 0.89 -0.75 4.13 4.57 2bjsA1 VAL 293 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2bjsA1 VAL 293 HG13 0.06 -0.00 -0.29 -0.04 0.97 0.69 2bjsA1 VAL 293 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 2bjsA1 ILE 294 H 0.14 0.23 0.10 -0.55 8.25 8.17 2bjsA1 ILE 294 HA -0.09 0.14 0.87 -0.75 4.18 4.35 2bjsA1 ILE 294 HB 0.13 -0.02 0.10 -0.04 1.89 2.06 2bjsA1 ILE 294 HG12 -0.46 0.11 -0.03 -0.04 1.49 1.07 2bjsA1 ILE 294 HG13 -0.30 -0.17 -0.32 -0.04 1.21 0.39 2bjsA1 ILE 294 HG23 0.04 0.05 -0.12 -0.04 0.93 0.86 2bjsA1 ILE 294 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2bjsA1 ASP 295 H 0.05 0.10 0.07 -0.55 8.40 8.08 2bjsA1 ASP 295 HA 0.06 0.06 0.51 -0.75 4.63 4.51 2bjsA1 ASP 295 HB2 0.08 -0.05 0.15 -0.04 2.71 2.85 2bjsA1 ASP 295 HB3 0.07 0.15 0.05 -0.04 2.70 2.93 2bjsA1 PRO 296 HA -0.01 0.15 0.64 -0.51 4.44 4.72 2bjsA1 PRO 296 HB2 -0.14 -0.05 -0.07 -0.04 2.28 1.98 2bjsA1 PRO 296 HB3 -0.36 0.14 0.06 -0.04 2.02 1.83 2bjsA1 PRO 296 HG2 -0.09 0.04 -0.49 -0.04 2.03 1.45 2bjsA1 PRO 296 HG3 -0.16 0.01 -0.05 -0.04 2.03 1.79 2bjsA1 PRO 296 HD2 0.02 0.09 0.12 -0.04 3.68 3.86 2bjsA1 PRO 296 HD3 0.04 0.09 0.29 -0.04 3.65 4.02 2bjsA1 PHE 297 H -0.27 0.78 0.40 -0.55 8.34 8.70 2bjsA1 PHE 297 HA -0.06 0.12 0.83 -0.75 4.62 4.76 2bjsA1 PHE 297 HB2 -0.08 0.05 0.16 -0.04 3.15 3.23 2bjsA1 PHE 297 HB3 -0.03 0.00 -0.13 -0.04 3.06 2.87 2bjsA1 PHE 297 HD2 -0.04 0.07 -0.08 -0.04 7.28 7.18 2bjsA1 PHE 297 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.29 2bjsA1 PHE 297 HZ -0.14 -0.07 -0.06 -0.04 7.32 7.01 2bjsA1 ASP 298 H 0.09 0.55 -0.03 -0.55 8.40 8.46 2bjsA1 ASP 298 HA -0.22 0.27 0.70 -0.75 4.63 4.62 2bjsA1 ASP 298 HB2 -0.09 -0.01 -0.32 -0.04 2.71 2.25 2bjsA1 ASP 298 HB3 -0.06 0.02 -0.06 -0.04 2.70 2.56 2bjsA1 PRO 299 HA -0.12 0.12 0.52 -0.51 4.44 4.45 2bjsA1 PRO 299 HB2 -0.83 0.02 -0.01 -0.04 2.28 1.42 2bjsA1 PRO 299 HB3 -0.19 0.14 0.13 -0.04 2.02 2.05 2bjsA1 PRO 299 HG2 -0.89 0.02 0.04 -0.04 2.03 1.16 2bjsA1 PRO 299 HG3 -0.14 0.06 0.06 -0.04 2.03 1.98 2bjsA1 PRO 299 HD2 -0.36 0.22 0.20 -0.04 3.68 3.69 2bjsA1 PRO 299 HD3 -0.45 0.17 -0.05 -0.04 3.65 3.27 2bjsA1 ARG 300 H -0.25 0.05 -0.43 -0.55 8.46 7.28 2bjsA1 ARG 300 HA -0.15 0.28 1.03 -0.75 4.34 4.75 2bjsA1 ARG 300 HB2 -0.07 0.00 -0.02 -0.04 1.90 1.77 2bjsA1 ARG 300 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.76 2bjsA1 ARG 300 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 2bjsA1 ARG 300 HG3 -0.20 -0.03 -0.08 -0.04 1.67 1.32 2bjsA1 ARG 300 HD2 0.07 -0.05 0.00 -0.04 3.22 3.20 2bjsA1 ARG 300 HD3 0.25 0.05 0.00 -0.04 3.22 3.49 2bjsA1 GLU 301 H -0.08 0.41 -0.06 -0.55 8.60 8.33 2bjsA1 GLU 301 HA -0.03 0.13 0.65 -0.75 4.29 4.28 2bjsA1 GLU 301 HB2 -0.04 0.10 0.13 -0.04 2.09 2.24 2bjsA1 GLU 301 HB3 -0.03 -0.13 0.02 -0.04 1.99 1.80 2bjsA1 GLU 301 HG2 -0.05 -0.06 -0.08 -0.04 2.34 2.12 2bjsA1 GLU 301 HG3 -0.03 0.13 0.01 -0.04 2.34 2.41 2bjsA1 PRO 302 HA -0.03 0.12 0.39 -0.51 4.44 4.41 2bjsA1 PRO 302 HB2 -0.02 -0.03 0.13 -0.04 2.28 2.32 2bjsA1 PRO 302 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2bjsA1 PRO 302 HG2 -0.02 0.01 0.10 -0.04 2.03 2.09 2bjsA1 PRO 302 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 2bjsA1 PRO 302 HD2 -0.02 0.06 0.24 -0.04 3.68 3.91 2bjsA1 PRO 302 HD3 -0.03 0.30 0.22 -0.04 3.65 4.11 2bjsA1 ASN 303 H -0.02 0.06 -0.19 -0.55 8.53 7.82 2bjsA1 ASN 303 HA -0.02 0.20 0.42 -0.75 4.76 4.60 2bjsA1 ASN 303 HB2 -0.01 0.03 0.14 -0.04 2.88 3.00 2bjsA1 ASN 303 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.74 2bjsA1 ASN 303 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2bjsA1 ASN 303 HD22 -0.01 0.00 0.01 -0.04 7.74 7.71 2bjsA1 GLY 304 H -0.03 0.57 -0.38 -0.55 8.43 8.05 2bjsA1 GLY 304 HA2 -0.00 0.31 0.36 -0.51 4.01 4.17 2bjsA1 GLY 304 HA3 -0.00 0.03 0.43 -0.51 4.01 3.96 2bjsA1 LYS 305 H -0.01 -0.10 -0.44 -0.55 8.42 7.32 2bjsA1 LYS 305 HA 0.02 0.19 0.48 -0.75 4.32 4.25 2bjsA1 LYS 305 HB2 -0.01 -0.10 0.00 -0.04 1.87 1.72 2bjsA1 LYS 305 HB3 -0.00 0.06 0.01 -0.04 1.79 1.81 2bjsA1 LYS 305 HG2 0.00 0.06 -0.01 -0.04 1.46 1.48 2bjsA1 LYS 305 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.43 2bjsA1 LYS 305 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 2bjsA1 LYS 305 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2bjsA1 LYS 305 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 2bjsA1 LYS 305 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 2bjsA1 SER 306 H -0.00 0.30 0.19 -0.55 8.46 8.40 2bjsA1 SER 306 HA -0.04 0.15 0.80 -0.75 4.49 4.64 2bjsA1 SER 306 HB2 -0.10 0.05 -0.15 -0.04 3.95 3.71 2bjsA1 SER 306 HB3 -0.06 0.02 -0.43 -0.04 3.93 3.42 2bjsA1 ASP 307 H -0.03 0.17 0.02 -0.55 8.40 8.01 2bjsA1 ASP 307 HA -0.01 0.21 0.78 -0.75 4.63 4.85 2bjsA1 ASP 307 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 2bjsA1 ASP 307 HB3 -0.00 -0.01 0.19 -0.04 2.70 2.84 2bjsA1 ARG 308 H -0.06 0.13 -0.54 -0.55 8.46 7.44 2bjsA1 ARG 308 HA 0.01 0.13 0.88 -0.75 4.34 4.61 2bjsA1 ARG 308 HB2 -0.22 0.02 -0.01 -0.04 1.90 1.65 2bjsA1 ARG 308 HB3 -0.20 0.08 0.02 -0.04 1.80 1.67 2bjsA1 ARG 308 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.59 2bjsA1 ARG 308 HG3 -0.10 -0.11 -0.11 -0.04 1.67 1.30 2bjsA1 ARG 308 HD2 -0.37 0.21 0.11 -0.04 3.22 3.13 2bjsA1 ARG 308 HD3 -0.31 -0.03 0.07 -0.04 3.22 2.90 2bjsA1 GLU 309 H 0.10 0.09 0.11 -0.55 8.60 8.35 2bjsA1 GLU 309 HA 0.04 0.19 0.81 -0.75 4.29 4.58 2bjsA1 GLU 309 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 2bjsA1 GLU 309 HB3 0.05 0.09 0.08 -0.04 1.99 2.16 2bjsA1 GLU 309 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.22 2bjsA1 GLU 309 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 2bjsA1 PRO 310 HA 0.10 0.12 0.55 -0.51 4.44 4.70 2bjsA1 PRO 310 HB2 0.05 -0.04 -0.01 -0.04 2.28 2.24 2bjsA1 PRO 310 HB3 0.06 0.01 0.00 -0.04 2.02 2.05 2bjsA1 PRO 310 HG2 0.04 -0.00 0.08 -0.04 2.03 2.10 2bjsA1 PRO 310 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 2bjsA1 PRO 310 HD2 0.04 0.05 0.22 -0.04 3.68 3.94 2bjsA1 PRO 310 HD3 0.03 0.23 0.27 -0.04 3.65 4.15 2bjsA1 LEU 311 H 0.12 0.27 0.18 -0.55 8.37 8.39 2bjsA1 LEU 311 HA 0.04 0.09 0.76 -0.75 4.35 4.48 2bjsA1 LEU 311 HB2 -0.10 0.13 -0.09 -0.04 1.64 1.53 2bjsA1 LEU 311 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 2bjsA1 LEU 311 HG 0.11 0.05 -0.22 -0.04 1.64 1.54 2bjsA1 LEU 311 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2bjsA1 LEU 311 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 2bjsA1 SER 312 H 0.02 0.12 0.10 -0.55 8.46 8.15 2bjsA1 SER 312 HA 0.07 0.26 0.49 -0.75 4.49 4.55 2bjsA1 SER 312 HB2 -0.03 0.10 0.05 -0.04 3.95 4.02 2bjsA1 SER 312 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2bjsA1 TYR 313 H 0.06 0.62 0.25 -0.55 8.29 8.67 2bjsA1 TYR 313 HA -0.26 0.03 0.30 -0.75 4.56 3.87 2bjsA1 TYR 313 HB2 -0.28 0.05 0.15 -0.04 3.06 2.94 2bjsA1 TYR 313 HB3 -0.11 0.27 0.02 -0.04 2.98 3.12 2bjsA1 TYR 313 HD2 -0.71 0.10 -0.14 -0.04 7.15 6.35 2bjsA1 TYR 313 HE2 -0.32 0.07 -0.07 -0.04 6.85 6.49 2bjsA1 GLY 314 H -0.15 0.50 0.03 -0.55 8.43 8.27 2bjsA1 GLY 314 HA2 -0.07 0.04 0.42 -0.51 4.01 3.89 2bjsA1 GLY 314 HA3 -0.96 0.12 0.36 -0.51 4.01 3.02 2bjsA1 ASP 315 H -0.20 0.10 -0.26 -0.55 8.40 7.50 2bjsA1 ASP 315 HA -0.09 0.07 0.49 -0.75 4.63 4.35 2bjsA1 ASP 315 HB2 -0.05 0.05 0.13 -0.04 2.71 2.79 2bjsA1 ASP 315 HB3 -0.04 0.04 -0.01 -0.04 2.70 2.65 2bjsA1 TYR 316 H -0.02 0.55 -0.14 -0.55 8.29 8.12 2bjsA1 TYR 316 HA -0.14 0.02 0.34 -0.75 4.56 4.03 2bjsA1 TYR 316 HB2 -0.10 0.02 0.01 -0.04 3.06 2.96 2bjsA1 TYR 316 HB3 -0.57 0.12 0.13 -0.04 2.98 2.62 2bjsA1 TYR 316 HD2 -0.66 0.05 -0.08 -0.04 7.15 6.42 2bjsA1 TYR 316 HE2 -0.09 -0.01 -0.18 -0.04 6.85 6.53 2bjsA1 LEU 317 H -0.19 0.60 -0.18 -0.55 8.37 8.05 2bjsA1 LEU 317 HA -0.40 -0.02 0.31 -0.75 4.35 3.50 2bjsA1 LEU 317 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.58 2bjsA1 LEU 317 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 2bjsA1 LEU 317 HG -0.03 0.00 -0.20 -0.04 1.64 1.37 2bjsA1 LEU 317 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 2bjsA1 LEU 317 HD23 0.13 0.00 -0.05 -0.04 0.89 0.94 2bjsA1 GLN 318 H -0.07 0.58 -0.07 -0.55 8.47 8.36 2bjsA1 GLN 318 HA -0.03 0.01 0.40 -0.75 4.36 3.99 2bjsA1 GLN 318 HB2 0.07 0.00 0.07 -0.04 2.15 2.25 2bjsA1 GLN 318 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2bjsA1 GLN 318 HG2 -0.01 0.01 -0.18 -0.04 2.40 2.18 2bjsA1 GLN 318 HG3 0.00 -0.03 0.03 -0.04 2.39 2.36 2bjsA1 GLN 318 HE21 0.08 -0.01 0.00 -0.04 6.97 7.00 2bjsA1 GLN 318 HE22 0.08 0.00 -0.02 -0.04 7.69 7.70 2bjsA1 ASN 319 H -0.13 0.50 -0.25 -0.55 8.53 8.10 2bjsA1 ASN 319 HA -0.08 0.01 0.42 -0.75 4.76 4.36 2bjsA1 ASN 319 HB2 -0.15 0.11 0.14 -0.04 2.88 2.94 2bjsA1 ASN 319 HB3 -0.09 -0.06 0.04 -0.04 2.79 2.64 2bjsA1 ASN 319 HD21 -0.04 -0.07 -0.02 -0.04 7.03 6.87 2bjsA1 ASN 319 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.60 2bjsA1 GLY 320 H -0.33 0.53 -0.11 -0.55 8.43 7.97 2bjsA1 GLY 320 HA2 -0.20 -0.01 0.30 -0.51 4.01 3.58 2bjsA1 GLY 320 HA3 -0.37 -0.04 0.30 -0.51 4.01 3.39 2bjsA1 LEU 321 H -0.15 0.52 -0.19 -0.55 8.37 8.00 2bjsA1 LEU 321 HA -0.11 0.05 0.50 -0.75 4.35 4.03 2bjsA1 LEU 321 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 2bjsA1 LEU 321 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 2bjsA1 LEU 321 HG -0.14 0.09 0.03 -0.04 1.64 1.58 2bjsA1 LEU 321 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2bjsA1 LEU 321 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.65 2bjsA1 VAL 322 H -0.08 0.30 -0.38 -0.55 8.24 7.53 2bjsA1 VAL 322 HA -0.05 0.04 0.37 -0.75 4.13 3.74 2bjsA1 VAL 322 HB -0.06 0.17 0.07 -0.04 2.12 2.25 2bjsA1 VAL 322 HG13 -0.05 -0.03 0.03 -0.04 0.97 0.88 2bjsA1 VAL 322 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93