============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 6 1.040 2.039 21.993 31.011 -99.200 -91.000 TRP6 6 1.020 0.418 23.609 31.587 -99.200 -91.000 PHE 24 1.000 8.514 35.324 15.335 -99.200 -91.000 TRP 28 1.040 -5.884 30.342 12.868 -99.200 -91.000 TRP6 28 1.020 -7.754 30.068 11.447 -99.200 -91.000 TRP 32 1.040 -8.536 21.548 24.918 -99.200 -91.000 TRP6 32 1.020 -7.682 22.275 27.014 -99.200 -91.000 PHE 53 1.000 5.177 28.940 18.054 -99.200 -91.000 HIS 65 0.900 -1.070 37.605 39.157 -99.200 -91.000 TYR 72 0.840 -6.927 27.741 28.913 -99.200 -91.000 TYR 81 0.840 -2.234 23.738 15.901 -99.200 -91.000 TYR 86 0.840 -11.194 34.708 22.146 -99.200 -91.000 PHE 95 1.000 -10.361 47.663 24.617 -99.200 -91.000 TYR 103 0.840 -17.158 56.340 22.698 -99.200 -91.000 TYR 122 0.840 3.012 35.009 39.418 -99.200 -91.000 TYR 128 0.840 10.633 33.244 35.707 -99.200 -91.000 HIS 130 0.900 6.973 40.266 29.221 -99.200 -91.000 PHE 151 1.000 3.886 35.764 30.135 -99.200 -91.000 PHE 161 1.000 15.935 42.237 24.275 -99.200 -91.000 TRP 165 1.040 7.279 50.199 24.215 -99.200 -91.000 TRP6 165 1.020 7.200 50.874 21.945 -99.200 -91.000 TYR 173 0.840 26.086 49.933 28.970 -99.200 -91.000 PHE 176 1.000 17.454 43.047 28.320 -99.200 -91.000 TRP 183 1.040 13.005 52.915 30.387 -99.200 -91.000 TRP6 183 1.020 14.511 54.626 31.025 -99.200 -91.000 PHE 185 1.000 3.288 49.750 34.820 -99.200 -91.000 TYR 200 0.840 11.206 58.118 24.151 -99.200 -91.000 TYR 216 0.840 13.108 64.110 25.432 -99.200 -91.000 HIS 229 0.900 5.857 63.612 33.102 -99.200 -91.000 TRP 236 1.040 10.265 56.257 31.703 -99.200 -91.000 TRP6 236 1.020 8.858 58.062 31.047 -99.200 -91.000 PHE 246 1.000 6.867 46.156 37.170 -99.200 -91.000 TYR 248 0.840 5.422 53.517 45.031 -99.200 -91.000 PHE 252 1.000 1.044 56.575 42.312 -99.200 -91.000 TYR 256 0.840 -3.553 58.648 39.899 -99.200 -91.000 PHE 257 1.000 -8.442 57.990 39.231 -99.200 -91.000 TYR 264 0.840 -9.737 62.452 37.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdfB1 LEU 255 HA 0.01 0.00 0.18 -0.75 4.35 3.79 2bdfB1 LEU 255 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2bdfB1 LEU 255 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 2bdfB1 LEU 255 HG 0.01 0.05 0.07 -0.04 1.64 1.73 2bdfB1 LEU 255 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 2bdfB1 LEU 255 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2bdfB1 ALA 256 H 0.02 0.22 0.09 -0.55 8.40 8.19 2bdfB1 ALA 256 HA 0.02 0.10 0.31 -0.75 4.34 4.02 2bdfB1 ALA 256 HB3 0.04 0.00 0.11 -0.04 1.41 1.51 2bdfB1 LYS 257 H 0.03 0.09 -0.79 -0.55 8.42 7.20 2bdfB1 LYS 257 HA 0.03 0.01 0.18 -0.75 4.32 3.79 2bdfB1 LYS 257 HB2 0.03 0.18 0.05 -0.04 1.87 2.09 2bdfB1 LYS 257 HB3 0.03 -0.05 0.15 -0.04 1.79 1.88 2bdfB1 LYS 257 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 2bdfB1 LYS 257 HG3 0.02 0.27 -0.09 -0.04 1.46 1.62 2bdfB1 LYS 257 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2bdfB1 LYS 257 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 2bdfB1 LYS 257 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2bdfB1 LYS 257 HE3 0.01 0.06 -0.01 -0.04 2.99 3.02 2bdfB1 ASP 258 H 0.07 -0.10 -0.78 -0.55 8.40 7.04 2bdfB1 ASP 258 HA 0.10 0.11 0.26 -0.75 4.63 4.34 2bdfB1 ASP 258 HB2 0.10 0.05 -0.02 -0.04 2.71 2.80 2bdfB1 ASP 258 HB3 0.17 -0.09 -0.06 -0.04 2.70 2.68 2bdfB1 ALA 259 H 0.10 0.18 0.15 -0.55 8.40 8.28 2bdfB1 ALA 259 HA 0.01 0.15 0.45 -0.75 4.34 4.20 2bdfB1 ALA 259 HB3 -0.08 0.02 0.12 -0.04 1.41 1.43 2bdfB1 TRP 260 H 0.32 -0.06 -0.59 -0.55 7.97 7.09 2bdfB1 TRP 260 HA 0.05 0.26 0.72 -0.75 4.62 4.90 2bdfB1 TRP 260 HB2 0.01 -0.08 -0.09 -0.04 3.23 3.03 2bdfB1 TRP 260 HB3 0.01 -0.07 -0.01 -0.04 3.23 3.12 2bdfB1 TRP 260 HD1 0.02 -0.11 -0.07 -0.04 7.22 7.02 2bdfB1 TRP 260 HE1 0.02 0.04 -0.03 -0.04 10.20 10.18 2bdfB1 TRP 260 HE3 0.04 0.01 -0.33 -0.04 7.59 7.28 2bdfB1 TRP 260 HZ2 0.02 0.13 0.04 -0.04 7.44 7.59 2bdfB1 TRP 260 HZ3 0.11 0.17 -0.25 -0.04 7.13 7.12 2bdfB1 TRP 260 HH2 0.05 0.04 0.01 -0.04 7.19 7.25 2bdfB1 GLU 261 H 0.16 0.39 -0.25 -0.55 8.60 8.35 2bdfB1 GLU 261 HA 0.11 0.15 0.60 -0.75 4.29 4.39 2bdfB1 GLU 261 HB2 0.08 0.41 0.13 -0.04 2.09 2.67 2bdfB1 GLU 261 HB3 0.07 -0.04 -0.13 -0.04 1.99 1.85 2bdfB1 GLU 261 HG2 0.09 -0.12 -0.03 -0.04 2.34 2.23 2bdfB1 GLU 261 HG3 0.06 -0.06 -0.07 -0.04 2.34 2.23 2bdfB1 ILE 262 H 0.07 0.46 0.35 -0.55 8.25 8.57 2bdfB1 ILE 262 HA 0.14 0.24 0.85 -0.75 4.18 4.65 2bdfB1 ILE 262 HB 0.26 0.00 0.02 -0.04 1.89 2.13 2bdfB1 ILE 262 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.33 2bdfB1 ILE 262 HG13 0.03 -0.07 -0.25 -0.04 1.21 0.88 2bdfB1 ILE 262 HG23 0.26 0.03 -0.22 -0.04 0.93 0.96 2bdfB1 ILE 262 HD13 -0.37 -0.01 -0.21 -0.04 0.88 0.24 2bdfB1 PRO 263 HA 0.04 0.07 0.60 -0.51 4.44 4.64 2bdfB1 PRO 263 HB2 0.09 -0.08 0.10 -0.04 2.28 2.34 2bdfB1 PRO 263 HB3 0.05 0.04 0.10 -0.04 2.02 2.18 2bdfB1 PRO 263 HG2 0.07 0.07 0.07 -0.04 2.03 2.20 2bdfB1 PRO 263 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 2bdfB1 PRO 263 HD2 0.17 0.07 0.20 -0.04 3.68 4.08 2bdfB1 PRO 263 HD3 0.12 0.24 0.18 -0.04 3.65 4.14 2bdfB1 ARG 264 H 0.01 0.18 0.21 -0.55 8.46 8.31 2bdfB1 ARG 264 HA 0.06 0.09 0.31 -0.75 4.34 4.05 2bdfB1 ARG 264 HB2 -0.07 0.04 0.16 -0.04 1.90 1.99 2bdfB1 ARG 264 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 2bdfB1 ARG 264 HG2 0.04 0.01 -0.01 -0.04 1.67 1.67 2bdfB1 ARG 264 HG3 -0.08 0.01 0.06 -0.04 1.67 1.61 2bdfB1 ARG 264 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2bdfB1 ARG 264 HD3 -0.14 0.01 -0.00 -0.04 3.22 3.05 2bdfB1 GLU 265 H 0.05 0.02 -0.35 -0.55 8.60 7.76 2bdfB1 GLU 265 HA 0.05 0.16 0.40 -0.75 4.29 4.14 2bdfB1 GLU 265 HB2 0.05 0.01 -0.07 -0.04 2.09 2.04 2bdfB1 GLU 265 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2bdfB1 GLU 265 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2bdfB1 GLU 265 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2bdfB1 SER 266 H 0.12 0.45 -0.31 -0.55 8.46 8.18 2bdfB1 SER 266 HA 0.14 0.07 0.55 -0.75 4.49 4.49 2bdfB1 SER 266 HB2 0.34 -0.17 0.18 -0.04 3.95 4.26 2bdfB1 SER 266 HB3 0.19 -0.01 0.11 -0.04 3.93 4.18 2bdfB1 LEU 267 H 0.13 0.36 -0.43 -0.55 8.37 7.88 2bdfB1 LEU 267 HA 0.17 0.27 0.89 -0.75 4.35 4.92 2bdfB1 LEU 267 HB2 0.12 0.22 0.06 -0.04 1.64 2.01 2bdfB1 LEU 267 HB3 0.05 -0.09 -0.14 -0.04 1.64 1.41 2bdfB1 LEU 267 HG 0.04 -0.05 -0.25 -0.04 1.64 1.34 2bdfB1 LEU 267 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.86 2bdfB1 LEU 267 HD23 -0.07 0.00 -0.20 -0.04 0.89 0.58 2bdfB1 ARG 268 H 0.07 0.28 0.12 -0.55 8.46 8.38 2bdfB1 ARG 268 HA 0.01 0.15 0.78 -0.75 4.34 4.53 2bdfB1 ARG 268 HB2 0.05 0.10 -0.19 -0.04 1.90 1.81 2bdfB1 ARG 268 HB3 0.06 -0.08 0.12 -0.04 1.80 1.86 2bdfB1 ARG 268 HG2 0.04 -0.02 -0.22 -0.04 1.67 1.43 2bdfB1 ARG 268 HG3 0.02 0.05 -0.02 -0.04 1.67 1.68 2bdfB1 ARG 268 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 2bdfB1 ARG 268 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.11 2bdfB1 LEU 269 H -0.11 0.18 0.03 -0.55 8.37 7.93 2bdfB1 LEU 269 HA 0.03 0.01 0.50 -0.75 4.35 4.15 2bdfB1 LEU 269 HB2 -0.68 0.04 -0.02 -0.04 1.64 0.93 2bdfB1 LEU 269 HB3 -0.46 -0.01 -0.10 -0.04 1.64 1.02 2bdfB1 LEU 269 HG -0.39 0.04 -0.03 -0.04 1.64 1.21 2bdfB1 LEU 269 HD13 -0.97 0.00 -0.12 -0.04 0.93 -0.20 2bdfB1 LEU 269 HD23 -0.32 -0.03 -0.19 -0.04 0.89 0.31 2bdfB1 GLU 270 H 0.32 0.55 0.31 -0.55 8.60 9.23 2bdfB1 GLU 270 HA 0.23 0.20 1.04 -0.75 4.29 5.01 2bdfB1 GLU 270 HB2 0.09 0.02 0.15 -0.04 2.09 2.30 2bdfB1 GLU 270 HB3 0.09 -0.03 -0.02 -0.04 1.99 1.99 2bdfB1 GLU 270 HG2 0.07 0.02 -0.22 -0.04 2.34 2.17 2bdfB1 GLU 270 HG3 0.08 0.08 -0.35 -0.04 2.34 2.11 2bdfB1 VAL 271 H 0.14 0.32 0.31 -0.55 8.24 8.46 2bdfB1 VAL 271 HA -0.09 0.23 0.99 -0.75 4.13 4.51 2bdfB1 VAL 271 HB -0.04 -0.08 0.13 -0.04 2.12 2.09 2bdfB1 VAL 271 HG13 -0.11 0.03 -0.13 -0.04 0.97 0.73 2bdfB1 VAL 271 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 2bdfB1 LYS 272 H -0.68 0.20 0.13 -0.55 8.42 7.52 2bdfB1 LYS 272 HA -1.77 0.10 0.78 -0.75 4.32 2.67 2bdfB1 LYS 272 HB2 -1.40 0.00 0.10 -0.04 1.87 0.53 2bdfB1 LYS 272 HB3 -0.55 0.01 0.14 -0.04 1.79 1.35 2bdfB1 LYS 272 HG2 -0.43 0.02 -0.11 -0.04 1.46 0.89 2bdfB1 LYS 272 HG3 -1.15 0.02 0.05 -0.04 1.46 0.34 2bdfB1 LYS 272 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 2bdfB1 LYS 272 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.55 2bdfB1 LYS 272 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2bdfB1 LYS 272 HE3 -0.17 0.00 -0.04 -0.04 2.99 2.74 2bdfB1 LEU 273 H -0.37 0.44 0.40 -0.55 8.37 8.30 2bdfB1 LEU 273 HA -0.11 0.09 0.59 -0.75 4.35 4.16 2bdfB1 LEU 273 HB2 -0.05 -0.05 0.01 -0.04 1.64 1.51 2bdfB1 LEU 273 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 2bdfB1 LEU 273 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 2bdfB1 LEU 273 HD13 0.19 -0.01 -0.16 -0.04 0.93 0.91 2bdfB1 LEU 273 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 2bdfB1 GLY 274 H -0.17 0.37 0.30 -0.55 8.43 8.39 2bdfB1 GLY 274 HA2 -0.09 0.21 0.66 -0.51 4.01 4.29 2bdfB1 GLY 274 HA3 -0.05 0.00 0.29 -0.51 4.01 3.74 2bdfB1 GLN 275 H -0.04 0.34 0.22 -0.55 8.47 8.45 2bdfB1 GLN 275 HA 0.01 0.00 0.95 -0.75 4.36 4.57 2bdfB1 GLN 275 HB2 -0.02 0.03 -0.09 -0.04 2.15 2.03 2bdfB1 GLN 275 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 2bdfB1 GLN 275 HG2 -0.01 0.29 0.02 -0.04 2.40 2.66 2bdfB1 GLN 275 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 2bdfB1 GLN 275 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 2bdfB1 GLN 275 HE22 -0.01 0.11 -0.00 -0.04 7.69 7.74 2bdfB1 GLY 276 H 0.02 0.64 0.32 -0.55 8.43 8.87 2bdfB1 GLY 276 HA2 -0.05 0.22 0.81 -0.51 4.01 4.48 2bdfB1 GLY 276 HA3 -0.02 -0.08 0.41 -0.51 4.01 3.82 2bdfB1 CYS 277 H -0.31 0.12 0.20 -0.55 8.50 7.96 2bdfB1 CYS 277 HA -0.12 0.28 0.98 -0.75 4.58 4.97 2bdfB1 CYS 277 HB2 -0.22 0.04 0.12 -0.04 2.97 2.87 2bdfB1 CYS 277 HB3 -0.19 0.04 0.05 -0.04 2.97 2.84 2bdfB1 PHE 278 H -0.19 -0.02 0.09 -0.55 8.34 7.67 2bdfB1 PHE 278 HA -0.02 0.14 0.59 -0.75 4.62 4.57 2bdfB1 PHE 278 HB2 0.09 -0.01 -0.02 -0.04 3.15 3.18 2bdfB1 PHE 278 HB3 0.07 0.04 0.06 -0.04 3.06 3.19 2bdfB1 PHE 278 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 2bdfB1 PHE 278 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.34 2bdfB1 PHE 278 HZ -0.03 0.06 -0.03 -0.04 7.32 7.29 2bdfB1 GLY 279 H 0.07 0.08 -0.28 -0.55 8.43 7.76 2bdfB1 GLY 279 HA2 0.03 0.03 0.16 -0.51 4.01 3.71 2bdfB1 GLY 279 HA3 0.03 0.42 0.57 -0.51 4.01 4.52 2bdfB1 GLU 280 H 0.14 0.30 0.21 -0.55 8.60 8.70 2bdfB1 GLU 280 HA 0.09 -0.01 0.82 -0.75 4.29 4.43 2bdfB1 GLU 280 HB2 0.12 0.16 0.22 -0.04 2.09 2.55 2bdfB1 GLU 280 HB3 0.09 0.03 0.11 -0.04 1.99 2.19 2bdfB1 GLU 280 HG2 0.18 -0.14 -0.20 -0.04 2.34 2.13 2bdfB1 GLU 280 HG3 0.42 -0.00 -0.09 -0.04 2.34 2.62 2bdfB1 VAL 281 H 0.00 0.71 0.31 -0.55 8.24 8.71 2bdfB1 VAL 281 HA 0.15 0.36 1.21 -0.75 4.13 5.10 2bdfB1 VAL 281 HB -0.01 -0.14 0.09 -0.04 2.12 2.02 2bdfB1 VAL 281 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 2bdfB1 VAL 281 HG23 0.05 0.00 -0.18 -0.04 0.95 0.78 2bdfB1 TRP 282 H 0.23 0.72 0.41 -0.55 7.97 8.79 2bdfB1 TRP 282 HA -0.01 0.17 1.28 -0.75 4.62 5.31 2bdfB1 TRP 282 HB2 -0.11 -0.00 0.04 -0.04 3.23 3.12 2bdfB1 TRP 282 HB3 -0.06 0.01 -0.14 -0.04 3.23 3.00 2bdfB1 TRP 282 HD1 -0.05 -0.05 -0.42 -0.04 7.22 6.66 2bdfB1 TRP 282 HE1 -0.01 -0.01 -0.13 -0.04 10.20 10.01 2bdfB1 TRP 282 HE3 -0.03 -0.08 -0.53 -0.04 7.59 6.90 2bdfB1 TRP 282 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.31 2bdfB1 TRP 282 HZ3 -0.01 0.39 -0.39 -0.04 7.13 7.09 2bdfB1 TRP 282 HH2 -0.00 0.02 -0.08 -0.04 7.19 7.09 2bdfB1 MET 283 H 0.07 0.74 0.43 -0.55 8.47 9.17 2bdfB1 MET 283 HA 0.02 0.22 0.95 -0.75 4.52 4.96 2bdfB1 MET 283 HB2 0.05 -0.02 0.14 -0.04 2.15 2.28 2bdfB1 MET 283 HB3 -0.05 -0.10 0.29 -0.04 2.03 2.13 2bdfB1 MET 283 HG2 -0.89 0.15 0.16 -0.04 2.63 2.00 2bdfB1 MET 283 HG3 -0.76 -0.02 0.04 -0.04 2.56 1.78 2bdfB1 MET 283 HE3 -0.07 -0.00 -0.00 -0.04 2.10 1.98 2bdfB1 GLY 284 H -0.00 0.58 0.21 -0.55 8.43 8.67 2bdfB1 GLY 284 HA2 0.06 0.13 0.80 -0.51 4.01 4.49 2bdfB1 GLY 284 HA3 0.06 -0.00 0.34 -0.51 4.01 3.90 2bdfB1 THR 285 H 0.07 0.46 0.29 -0.55 8.28 8.56 2bdfB1 THR 285 HA 0.12 0.34 0.98 -0.75 4.39 5.07 2bdfB1 THR 285 HB 0.07 -0.02 0.02 -0.04 4.32 4.35 2bdfB1 THR 285 HG23 0.08 -0.01 -0.38 -0.04 1.22 0.86 2bdfB1 TRP 286 H 0.29 0.84 0.28 -0.55 7.97 8.83 2bdfB1 TRP 286 HA 0.05 0.34 0.91 -0.75 4.62 5.17 2bdfB1 TRP 286 HB2 0.10 -0.04 -0.15 -0.04 3.23 3.10 2bdfB1 TRP 286 HB3 0.07 -0.01 0.05 -0.04 3.23 3.30 2bdfB1 TRP 286 HD1 0.05 0.01 -0.05 -0.04 7.22 7.19 2bdfB1 TRP 286 HE1 0.05 -0.00 -0.07 -0.04 10.20 10.13 2bdfB1 TRP 286 HE3 0.05 -0.02 -0.15 -0.04 7.59 7.43 2bdfB1 TRP 286 HZ2 0.03 0.05 -0.09 -0.04 7.44 7.39 2bdfB1 TRP 286 HZ3 -0.37 0.01 -0.09 -0.04 7.13 6.64 2bdfB1 TRP 286 HH2 -0.01 0.13 -0.06 -0.04 7.19 7.20 2bdfB1 ASN 287 H 0.32 0.70 0.31 -0.55 8.53 9.31 2bdfB1 ASN 287 HA -0.01 0.06 0.39 -0.75 4.76 4.45 2bdfB1 ASN 287 HB2 -0.49 0.07 -0.10 -0.04 2.88 2.31 2bdfB1 ASN 287 HB3 -0.24 0.01 0.25 -0.04 2.79 2.78 2bdfB1 ASN 287 HD21 -0.67 0.04 -0.04 -0.04 7.03 6.33 2bdfB1 ASN 287 HD22 -1.38 0.01 -0.10 -0.04 7.74 6.22 2bdfB1 GLY 288 H 0.07 0.15 -0.61 -0.55 8.43 7.50 2bdfB1 GLY 288 HA2 0.03 0.01 0.15 -0.51 4.01 3.69 2bdfB1 GLY 288 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 2bdfB1 THR 289 H -0.05 0.22 -0.65 -0.55 8.28 7.25 2bdfB1 THR 289 HA -0.02 0.21 0.98 -0.75 4.39 4.81 2bdfB1 THR 289 HB -0.06 -0.05 0.03 -0.04 4.32 4.20 2bdfB1 THR 289 HG23 -0.06 0.03 -0.05 -0.04 1.22 1.10 2bdfB1 THR 290 H -0.00 0.53 0.17 -0.55 8.28 8.43 2bdfB1 THR 290 HA 0.06 0.18 0.97 -0.75 4.39 4.85 2bdfB1 THR 290 HB 0.24 -0.06 0.06 -0.04 4.32 4.51 2bdfB1 THR 290 HG23 0.19 0.04 -0.12 -0.04 1.22 1.30 2bdfB1 ARG 291 H 0.12 0.17 0.22 -0.55 8.46 8.42 2bdfB1 ARG 291 HA 0.06 0.24 0.72 -0.75 4.34 4.61 2bdfB1 ARG 291 HB2 0.03 0.03 0.13 -0.04 1.90 2.05 2bdfB1 ARG 291 HB3 0.11 -0.04 0.24 -0.04 1.80 2.07 2bdfB1 ARG 291 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 2bdfB1 ARG 291 HG3 -0.02 -0.02 -0.23 -0.04 1.67 1.36 2bdfB1 ARG 291 HD2 -0.45 0.04 0.09 -0.04 3.22 2.86 2bdfB1 ARG 291 HD3 -0.11 0.06 0.09 -0.04 3.22 3.22 2bdfB1 VAL 292 H 0.08 0.52 0.24 -0.55 8.24 8.53 2bdfB1 VAL 292 HA 0.23 0.15 0.86 -0.75 4.13 4.61 2bdfB1 VAL 292 HB 0.10 0.07 0.10 -0.04 2.12 2.36 2bdfB1 VAL 292 HG13 0.55 -0.00 -0.33 -0.04 0.97 1.14 2bdfB1 VAL 292 HG23 0.14 -0.02 -0.35 -0.04 0.95 0.68 2bdfB1 ALA 293 H 0.05 0.62 0.21 -0.55 8.40 8.74 2bdfB1 ALA 293 HA 0.14 0.23 0.92 -0.75 4.34 4.87 2bdfB1 ALA 293 HB3 0.14 -0.02 -0.04 -0.04 1.41 1.44 2bdfB1 ILE 294 H 0.10 0.75 0.36 -0.55 8.25 8.91 2bdfB1 ILE 294 HA -0.03 0.37 1.13 -0.75 4.18 4.89 2bdfB1 ILE 294 HB -0.10 -0.07 0.02 -0.04 1.89 1.70 2bdfB1 ILE 294 HG12 -0.16 0.01 -0.21 -0.04 1.49 1.09 2bdfB1 ILE 294 HG13 -0.06 0.09 -0.36 -0.04 1.21 0.83 2bdfB1 ILE 294 HG23 -0.47 0.00 -0.24 -0.04 0.93 0.18 2bdfB1 ILE 294 HD13 0.01 -0.00 -0.35 -0.04 0.88 0.50 2bdfB1 LYS 295 H 0.04 0.61 0.33 -0.55 8.42 8.84 2bdfB1 LYS 295 HA 0.15 0.22 1.04 -0.75 4.32 4.99 2bdfB1 LYS 295 HB2 0.09 -0.03 0.20 -0.04 1.87 2.10 2bdfB1 LYS 295 HB3 0.30 0.05 -0.00 -0.04 1.79 2.10 2bdfB1 LYS 295 HG2 0.09 -0.00 -0.02 -0.04 1.46 1.49 2bdfB1 LYS 295 HG3 0.04 -0.02 -0.10 -0.04 1.46 1.34 2bdfB1 LYS 295 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 2bdfB1 LYS 295 HD3 -0.07 0.00 -0.04 -0.04 1.68 1.53 2bdfB1 LYS 295 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.89 2bdfB1 LYS 295 HE3 0.12 0.00 -0.08 -0.04 2.99 2.99 2bdfB1 THR 296 H 0.18 0.61 0.33 -0.55 8.28 8.86 2bdfB1 THR 296 HA 0.24 0.39 1.00 -0.75 4.39 5.26 2bdfB1 THR 296 HB 0.13 0.06 0.02 -0.04 4.32 4.50 2bdfB1 THR 296 HG23 -0.23 0.02 -0.18 -0.04 1.22 0.78 2bdfB1 LEU 297 H -0.07 0.36 0.19 -0.55 8.37 8.30 2bdfB1 LEU 297 HA -0.50 0.33 1.04 -0.75 4.35 4.47 2bdfB1 LEU 297 HB2 -1.85 -0.00 -0.07 -0.04 1.64 -0.33 2bdfB1 LEU 297 HB3 -0.39 -0.12 0.15 -0.04 1.64 1.23 2bdfB1 LEU 297 HG -0.22 -0.03 -0.47 -0.04 1.64 0.88 2bdfB1 LEU 297 HD13 -0.34 0.04 0.04 -0.04 0.93 0.64 2bdfB1 LEU 297 HD23 -0.15 0.00 -0.12 -0.04 0.89 0.58 2bdfB1 LYS 298 H -0.10 0.69 0.25 -0.55 8.42 8.71 2bdfB1 LYS 298 HA -0.03 0.09 0.59 -0.75 4.32 4.22 2bdfB1 LYS 298 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.80 2bdfB1 LYS 298 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.82 2bdfB1 LYS 298 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2bdfB1 LYS 298 HG3 -0.01 -0.14 -0.17 -0.04 1.46 1.10 2bdfB1 LYS 298 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2bdfB1 LYS 298 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2bdfB1 LYS 298 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2bdfB1 LYS 298 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 2bdfB1 PRO 299 HA -0.05 0.05 0.29 -0.51 4.44 4.21 2bdfB1 PRO 299 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.24 2bdfB1 PRO 299 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 2bdfB1 PRO 299 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 2bdfB1 PRO 299 HG3 -0.04 -0.01 0.14 -0.04 2.03 2.08 2bdfB1 PRO 299 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2bdfB1 PRO 299 HD3 -0.04 0.36 0.46 -0.04 3.65 4.39 2bdfB1 GLY 300 H -0.02 0.00 -0.32 -0.55 8.43 7.55 2bdfB1 GLY 300 HA2 -0.01 0.14 0.72 -0.51 4.01 4.36 2bdfB1 GLY 300 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 2bdfB1 THR 301 H 0.00 0.05 0.08 -0.55 8.28 7.86 2bdfB1 THR 301 HA 0.03 -0.03 0.32 -0.75 4.39 3.96 2bdfB1 THR 301 HB 0.14 -0.07 0.04 -0.04 4.32 4.39 2bdfB1 THR 301 HG23 -0.00 0.06 0.20 -0.04 1.22 1.43 2bdfB1 MET 302 H 0.03 0.25 0.02 -0.55 8.47 8.22 2bdfB1 MET 302 HA 0.05 0.17 0.79 -0.75 4.52 4.78 2bdfB1 MET 302 HB2 0.03 -0.07 0.10 -0.04 2.15 2.17 2bdfB1 MET 302 HB3 0.12 0.04 -0.11 -0.04 2.03 2.03 2bdfB1 MET 302 HG2 0.05 -0.02 0.01 -0.04 2.63 2.63 2bdfB1 MET 302 HG3 0.07 0.06 -0.18 -0.04 2.56 2.47 2bdfB1 MET 302 HE3 -0.15 0.04 -0.28 -0.04 2.10 1.66 2bdfB1 SER 303 H 0.02 0.09 0.13 -0.55 8.46 8.15 2bdfB1 SER 303 HA 0.01 0.22 0.43 -0.75 4.49 4.39 2bdfB1 SER 303 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2bdfB1 SER 303 HB3 0.01 0.11 0.15 -0.04 3.93 4.17 2bdfB1 PRO 304 HA 0.07 0.10 0.42 -0.51 4.44 4.52 2bdfB1 PRO 304 HB2 0.02 -0.02 0.12 -0.04 2.28 2.37 2bdfB1 PRO 304 HB3 0.03 0.08 0.08 -0.04 2.02 2.16 2bdfB1 PRO 304 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 2bdfB1 PRO 304 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2bdfB1 PRO 304 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 2bdfB1 PRO 304 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 2bdfB1 GLU 305 H 0.02 0.14 -0.12 -0.55 8.60 8.10 2bdfB1 GLU 305 HA 0.01 0.08 0.29 -0.75 4.29 3.92 2bdfB1 GLU 305 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2bdfB1 GLU 305 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 2bdfB1 GLU 305 HG2 -0.01 0.04 -0.15 -0.04 2.34 2.18 2bdfB1 GLU 305 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 2bdfB1 ALA 306 H 0.02 0.02 -0.28 -0.55 8.40 7.61 2bdfB1 ALA 306 HA -0.03 0.08 0.31 -0.75 4.34 3.96 2bdfB1 ALA 306 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2bdfB1 PHE 307 H 0.14 0.50 -0.27 -0.55 8.34 8.15 2bdfB1 PHE 307 HA -0.15 0.02 0.43 -0.75 4.62 4.16 2bdfB1 PHE 307 HB2 -0.06 0.03 -0.01 -0.04 3.15 3.07 2bdfB1 PHE 307 HB3 -0.04 0.08 0.08 -0.04 3.06 3.14 2bdfB1 PHE 307 HD2 -0.08 -0.01 -0.13 -0.04 7.28 7.02 2bdfB1 PHE 307 HE2 0.03 -0.01 -0.30 -0.04 7.38 7.05 2bdfB1 PHE 307 HZ 0.04 -0.05 -0.51 -0.04 7.32 6.76 2bdfB1 LEU 308 H 0.06 0.65 -0.05 -0.55 8.37 8.48 2bdfB1 LEU 308 HA -0.23 0.02 0.43 -0.75 4.35 3.82 2bdfB1 LEU 308 HB2 0.01 0.15 0.06 -0.04 1.64 1.82 2bdfB1 LEU 308 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.48 2bdfB1 LEU 308 HG 0.15 0.02 -0.02 -0.04 1.64 1.74 2bdfB1 LEU 308 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2bdfB1 LEU 308 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 2bdfB1 GLN 309 H -0.08 0.47 -0.32 -0.55 8.47 7.99 2bdfB1 GLN 309 HA -0.07 -0.01 0.43 -0.75 4.36 3.95 2bdfB1 GLN 309 HB2 -0.05 -0.00 0.08 -0.04 2.15 2.13 2bdfB1 GLN 309 HB3 -0.05 0.03 0.09 -0.04 2.02 2.04 2bdfB1 GLN 309 HG2 -0.09 0.37 0.11 -0.04 2.40 2.75 2bdfB1 GLN 309 HG3 -0.09 0.05 -0.11 -0.04 2.39 2.19 2bdfB1 GLN 309 HE21 -0.06 -0.08 0.02 -0.04 6.97 6.81 2bdfB1 GLN 309 HE22 -0.08 0.28 0.07 -0.04 7.69 7.92 2bdfB1 GLU 310 H -0.19 0.35 -0.34 -0.55 8.60 7.87 2bdfB1 GLU 310 HA -0.09 0.17 0.20 -0.75 4.29 3.81 2bdfB1 GLU 310 HB2 -0.21 -0.01 0.07 -0.04 2.09 1.90 2bdfB1 GLU 310 HB3 -0.31 0.19 0.09 -0.04 1.99 1.92 2bdfB1 GLU 310 HG2 -0.14 0.06 -0.38 -0.04 2.34 1.84 2bdfB1 GLU 310 HG3 -0.06 -0.21 -0.10 -0.04 2.34 1.93 2bdfB1 ALA 311 H -0.21 0.28 -0.30 -0.55 8.40 7.62 2bdfB1 ALA 311 HA -0.23 0.01 0.40 -0.75 4.34 3.77 2bdfB1 ALA 311 HB3 -0.22 0.05 0.05 -0.04 1.41 1.24 2bdfB1 GLN 312 H -0.14 0.28 -0.31 -0.55 8.47 7.75 2bdfB1 GLN 312 HA -0.16 -0.00 0.38 -0.75 4.36 3.83 2bdfB1 GLN 312 HB2 -0.08 -0.04 0.22 -0.04 2.15 2.20 2bdfB1 GLN 312 HB3 -0.05 0.08 0.01 -0.04 2.02 2.01 2bdfB1 GLN 312 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.30 2bdfB1 GLN 312 HG3 -0.03 -0.00 0.02 -0.04 2.39 2.33 2bdfB1 GLN 312 HE21 -0.04 -0.07 -0.09 -0.04 6.97 6.73 2bdfB1 GLN 312 HE22 -0.05 0.01 -0.14 -0.04 7.69 7.47 2bdfB1 VAL 313 H -0.10 0.46 -0.23 -0.55 8.24 7.82 2bdfB1 VAL 313 HA -0.05 0.05 0.42 -0.75 4.13 3.80 2bdfB1 VAL 313 HB -0.05 0.05 0.12 -0.04 2.12 2.19 2bdfB1 VAL 313 HG13 -0.14 -0.04 -0.15 -0.04 0.97 0.61 2bdfB1 VAL 313 HG23 0.01 0.11 0.07 -0.04 0.95 1.10 2bdfB1 MET 314 H -0.19 0.36 -0.15 -0.55 8.47 7.94 2bdfB1 MET 314 HA -0.36 0.01 0.36 -0.75 4.52 3.78 2bdfB1 MET 314 HB2 -0.28 0.05 0.08 -0.04 2.15 1.96 2bdfB1 MET 314 HB3 -0.24 -0.03 0.11 -0.04 2.03 1.83 2bdfB1 MET 314 HG2 -0.21 -0.04 0.00 -0.04 2.63 2.34 2bdfB1 MET 314 HG3 -0.06 0.37 0.12 -0.04 2.56 2.94 2bdfB1 MET 314 HE3 -0.16 -0.01 -0.13 -0.04 2.10 1.76 2bdfB1 LYS 315 H -0.30 0.29 -0.61 -0.55 8.42 7.24 2bdfB1 LYS 315 HA -0.48 0.05 0.49 -0.75 4.32 3.63 2bdfB1 LYS 315 HB2 -0.17 0.18 0.07 -0.04 1.87 1.90 2bdfB1 LYS 315 HB3 0.03 -0.08 0.01 -0.04 1.79 1.70 2bdfB1 LYS 315 HG2 -2.05 -0.08 -0.04 -0.04 1.46 -0.74 2bdfB1 LYS 315 HG3 -0.79 0.27 0.01 -0.04 1.46 0.91 2bdfB1 LYS 315 HD2 -0.23 0.03 0.01 -0.04 1.69 1.46 2bdfB1 LYS 315 HD3 -0.12 -0.06 -0.03 -0.04 1.68 1.43 2bdfB1 LYS 315 HE2 -0.60 -0.07 -0.11 -0.04 2.99 2.17 2bdfB1 LYS 315 HE3 -0.42 0.02 -0.22 -0.04 2.99 2.33 2bdfB1 LYS 316 H -0.11 0.38 -0.22 -0.55 8.42 7.91 2bdfB1 LYS 316 HA 0.05 0.08 0.63 -0.75 4.32 4.33 2bdfB1 LYS 316 HB2 -0.07 0.10 0.05 -0.04 1.87 1.92 2bdfB1 LYS 316 HB3 0.05 -0.07 0.09 -0.04 1.79 1.82 2bdfB1 LYS 316 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2bdfB1 LYS 316 HG3 0.06 -0.03 0.04 -0.04 1.46 1.50 2bdfB1 LYS 316 HD2 0.08 -0.01 0.02 -0.04 1.69 1.73 2bdfB1 LYS 316 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.64 2bdfB1 LYS 316 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2bdfB1 LYS 316 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.01 2bdfB1 LEU 317 H -0.16 0.21 -0.25 -0.55 8.37 7.63 2bdfB1 LEU 317 HA 0.08 0.14 0.85 -0.75 4.35 4.67 2bdfB1 LEU 317 HB2 -0.39 -0.01 -0.03 -0.04 1.64 1.17 2bdfB1 LEU 317 HB3 -0.10 -0.09 -0.07 -0.04 1.64 1.33 2bdfB1 LEU 317 HG -0.41 0.17 -0.19 -0.04 1.64 1.17 2bdfB1 LEU 317 HD13 -0.61 -0.04 -0.18 -0.04 0.93 0.07 2bdfB1 LEU 317 HD23 -0.51 0.04 -0.22 -0.04 0.89 0.16 2bdfB1 ARG 318 H 0.04 0.20 -0.03 -0.55 8.46 8.12 2bdfB1 ARG 318 HA -0.07 0.09 0.53 -0.75 4.34 4.13 2bdfB1 ARG 318 HB2 0.07 0.21 -0.14 -0.04 1.90 2.00 2bdfB1 ARG 318 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.78 2bdfB1 ARG 318 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 2bdfB1 ARG 318 HG3 -0.02 -0.08 -0.23 -0.04 1.67 1.30 2bdfB1 ARG 318 HD2 0.03 0.02 0.06 -0.04 3.22 3.29 2bdfB1 ARG 318 HD3 0.12 0.06 0.02 -0.04 3.22 3.37 2bdfB1 HIS 319 H -0.15 0.40 0.11 -0.55 8.41 8.22 2bdfB1 HIS 319 HA -0.33 0.15 0.66 -0.75 4.63 4.35 2bdfB1 HIS 319 HB2 -1.60 0.10 -0.20 -0.04 3.26 1.53 2bdfB1 HIS 319 HB3 -0.46 -0.04 -0.05 -0.04 3.20 2.61 2bdfB1 HIS 319 HD2 -0.18 0.09 0.08 -0.04 6.97 6.92 2bdfB1 HIS 319 HE1 -0.02 0.02 -0.23 -0.04 7.75 7.48 2bdfB1 GLU 320 H -0.64 0.19 0.12 -0.55 8.60 7.73 2bdfB1 GLU 320 HA -0.12 0.10 0.32 -0.75 4.29 3.83 2bdfB1 GLU 320 HB2 -0.12 0.04 0.08 -0.04 2.09 2.04 2bdfB1 GLU 320 HB3 -0.18 0.02 0.11 -0.04 1.99 1.90 2bdfB1 GLU 320 HG2 -0.58 -0.02 0.09 -0.04 2.34 1.78 2bdfB1 GLU 320 HG3 -0.38 0.01 -0.09 -0.04 2.34 1.84 2bdfB1 LYS 321 H 0.04 -0.01 -0.53 -0.55 8.42 7.36 2bdfB1 LYS 321 HA 0.03 0.29 0.91 -0.75 4.32 4.79 2bdfB1 LYS 321 HB2 0.32 -0.09 0.03 -0.04 1.87 2.09 2bdfB1 LYS 321 HB3 0.09 0.08 0.27 -0.04 1.79 2.19 2bdfB1 LYS 321 HG2 0.07 -0.11 -0.11 -0.04 1.46 1.27 2bdfB1 LYS 321 HG3 0.10 0.08 0.08 -0.04 1.46 1.69 2bdfB1 LYS 321 HD2 0.02 0.24 0.07 -0.04 1.69 1.98 2bdfB1 LYS 321 HD3 -0.02 0.09 -0.40 -0.04 1.68 1.31 2bdfB1 LYS 321 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2bdfB1 LYS 321 HE3 0.02 -0.02 0.03 -0.04 2.99 2.99 2bdfB1 LEU 322 H 0.03 0.65 -0.14 -0.55 8.37 8.36 2bdfB1 LEU 322 HA 0.18 0.10 0.89 -0.75 4.35 4.77 2bdfB1 LEU 322 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.51 2bdfB1 LEU 322 HB3 0.05 0.08 -0.03 -0.04 1.64 1.71 2bdfB1 LEU 322 HG -0.11 -0.12 -0.14 -0.04 1.64 1.24 2bdfB1 LEU 322 HD13 -0.22 0.00 -0.16 -0.04 0.93 0.52 2bdfB1 LEU 322 HD23 0.13 0.06 -0.17 -0.04 0.89 0.87 2bdfB1 VAL 323 H 0.19 0.60 0.10 -0.55 8.24 8.58 2bdfB1 VAL 323 HA 0.01 -0.01 0.32 -0.75 4.13 3.69 2bdfB1 VAL 323 HB 0.11 -0.06 0.09 -0.04 2.12 2.22 2bdfB1 VAL 323 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.75 2bdfB1 VAL 323 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 2bdfB1 GLN 324 H -0.03 0.05 0.19 -0.55 8.47 8.14 2bdfB1 GLN 324 HA -0.01 0.18 0.67 -0.75 4.36 4.45 2bdfB1 GLN 324 HB2 0.07 0.06 0.11 -0.04 2.15 2.35 2bdfB1 GLN 324 HB3 0.08 -0.14 0.12 -0.04 2.02 2.04 2bdfB1 GLN 324 HG2 0.34 0.26 -0.22 -0.04 2.40 2.74 2bdfB1 GLN 324 HG3 0.17 0.03 0.07 -0.04 2.39 2.62 2bdfB1 GLN 324 HE21 0.18 -0.06 -0.02 -0.04 6.97 7.03 2bdfB1 GLN 324 HE22 0.30 0.14 0.01 -0.04 7.69 8.10 2bdfB1 LEU 325 H -0.02 0.28 0.21 -0.55 8.37 8.28 2bdfB1 LEU 325 HA -0.12 0.03 0.66 -0.75 4.35 4.16 2bdfB1 LEU 325 HB2 -0.24 -0.06 0.04 -0.04 1.64 1.34 2bdfB1 LEU 325 HB3 -0.32 0.14 0.06 -0.04 1.64 1.48 2bdfB1 LEU 325 HG -0.42 0.03 -0.37 -0.04 1.64 0.83 2bdfB1 LEU 325 HD13 -0.20 0.00 -0.02 -0.04 0.93 0.68 2bdfB1 LEU 325 HD23 -0.98 -0.00 -0.15 -0.04 0.89 -0.29 2bdfB1 TYR 326 H 0.04 0.71 0.41 -0.55 8.29 8.90 2bdfB1 TYR 326 HA 0.32 0.20 0.92 -0.75 4.56 5.25 2bdfB1 TYR 326 HB2 -0.18 -0.00 -0.16 -0.04 3.06 2.69 2bdfB1 TYR 326 HB3 -0.29 -0.03 -0.13 -0.04 2.98 2.48 2bdfB1 TYR 326 HD2 0.21 0.11 -0.36 -0.04 7.15 7.07 2bdfB1 TYR 326 HE2 0.18 0.03 -0.08 -0.04 6.85 6.94 2bdfB1 ALA 327 H 0.01 0.40 0.35 -0.55 8.40 8.60 2bdfB1 ALA 327 HA 0.36 0.19 0.53 -0.75 4.34 4.67 2bdfB1 ALA 327 HB3 -0.22 0.03 -0.09 -0.04 1.41 1.10 2bdfB1 VAL 328 H 0.11 0.67 0.27 -0.55 8.24 8.74 2bdfB1 VAL 328 HA 0.02 0.15 0.80 -0.75 4.13 4.35 2bdfB1 VAL 328 HB 0.02 0.07 0.06 -0.04 2.12 2.24 2bdfB1 VAL 328 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.68 2bdfB1 VAL 328 HG23 0.07 -0.03 -0.26 -0.04 0.95 0.70 2bdfB1 VAL 329 H 0.07 0.58 0.21 -0.55 8.24 8.54 2bdfB1 VAL 329 HA 0.01 0.15 0.79 -0.75 4.13 4.33 2bdfB1 VAL 329 HB -0.09 -0.06 0.28 -0.04 2.12 2.21 2bdfB1 VAL 329 HG13 -0.16 0.01 0.06 -0.04 0.97 0.83 2bdfB1 VAL 329 HG23 0.04 0.06 -0.12 -0.04 0.95 0.88 2bdfB1 SER 330 H 0.01 0.19 -0.01 -0.55 8.46 8.10 2bdfB1 SER 330 HA 0.02 0.24 1.10 -0.75 4.49 5.10 2bdfB1 SER 330 HB2 0.02 -0.00 0.21 -0.04 3.95 4.14 2bdfB1 SER 330 HB3 0.03 0.00 0.00 -0.04 3.93 3.92 2bdfB1 GLU 331 H -0.06 0.22 -0.32 -0.55 8.60 7.89 2bdfB1 GLU 331 HA -0.03 0.14 0.80 -0.75 4.29 4.44 2bdfB1 GLU 331 HB2 -0.03 0.01 -0.01 -0.04 2.09 2.01 2bdfB1 GLU 331 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.90 2bdfB1 GLU 331 HG2 -0.05 0.17 -0.07 -0.04 2.34 2.35 2bdfB1 GLU 331 HG3 -0.03 -0.03 0.11 -0.04 2.34 2.35 2bdfB1 GLU 332 H -0.04 0.11 0.05 -0.55 8.60 8.16 2bdfB1 GLU 332 HA -0.09 -0.15 0.35 -0.75 4.29 3.64 2bdfB1 GLU 332 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 2bdfB1 GLU 332 HB3 -0.05 0.05 0.08 -0.04 1.99 2.02 2bdfB1 GLU 332 HG2 -0.04 0.02 0.07 -0.04 2.34 2.34 2bdfB1 GLU 332 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.27 2bdfB1 PRO 333 HA -0.08 -0.03 0.48 -0.51 4.44 4.30 2bdfB1 PRO 333 HB2 -0.07 0.01 0.11 -0.04 2.28 2.29 2bdfB1 PRO 333 HB3 -0.01 0.12 0.16 -0.04 2.02 2.24 2bdfB1 PRO 333 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 2bdfB1 PRO 333 HG3 -0.05 0.00 0.08 -0.04 2.03 2.02 2bdfB1 PRO 333 HD2 -0.17 0.05 0.30 -0.04 3.68 3.82 2bdfB1 PRO 333 HD3 -0.08 0.14 0.29 -0.04 3.65 3.95 2bdfB1 ILE 334 H -0.07 0.05 0.14 -0.55 8.25 7.82 2bdfB1 ILE 334 HA -0.07 0.29 0.55 -0.75 4.18 4.21 2bdfB1 ILE 334 HB 0.02 -0.06 0.09 -0.04 1.89 1.89 2bdfB1 ILE 334 HG12 0.02 -0.00 -0.24 -0.04 1.49 1.22 2bdfB1 ILE 334 HG13 -0.03 -0.13 -0.27 -0.04 1.21 0.74 2bdfB1 ILE 334 HG23 0.25 0.04 -0.08 -0.04 0.93 1.10 2bdfB1 ILE 334 HD13 0.04 0.02 -0.01 -0.04 0.88 0.88 2bdfB1 TYR 335 H 0.11 0.51 0.43 -0.55 8.29 8.79 2bdfB1 TYR 335 HA 0.12 0.40 1.07 -0.75 4.56 5.39 2bdfB1 TYR 335 HB2 -0.00 -0.10 0.09 -0.04 3.06 3.01 2bdfB1 TYR 335 HB3 -0.00 -0.04 -0.11 -0.04 2.98 2.79 2bdfB1 TYR 335 HD2 -0.02 0.11 -0.22 -0.04 7.15 6.98 2bdfB1 TYR 335 HE2 -0.08 -0.03 -0.08 -0.04 6.85 6.62 2bdfB1 ILE 336 H 0.16 0.47 0.25 -0.55 8.25 8.58 2bdfB1 ILE 336 HA -0.01 0.19 0.97 -0.75 4.18 4.59 2bdfB1 ILE 336 HB -0.05 -0.07 0.17 -0.04 1.89 1.90 2bdfB1 ILE 336 HG12 -0.13 0.05 -0.01 -0.04 1.49 1.36 2bdfB1 ILE 336 HG13 -0.03 -0.01 -0.38 -0.04 1.21 0.74 2bdfB1 ILE 336 HG23 -0.13 0.00 -0.12 -0.04 0.93 0.64 2bdfB1 ILE 336 HD13 -0.56 -0.01 -0.10 -0.04 0.88 0.17 2bdfB1 VAL 337 H -0.06 0.72 0.25 -0.55 8.24 8.60 2bdfB1 VAL 337 HA -0.08 0.26 1.01 -0.75 4.13 4.56 2bdfB1 VAL 337 HB -0.26 -0.10 0.14 -0.04 2.12 1.85 2bdfB1 VAL 337 HG13 -0.27 0.01 -0.14 -0.04 0.97 0.53 2bdfB1 VAL 337 HG23 -0.17 -0.00 -0.23 -0.04 0.95 0.50 2bdfB1 THR 338 H -0.10 0.61 0.35 -0.55 8.28 8.59 2bdfB1 THR 338 HA -0.36 0.12 1.04 -0.75 4.39 4.44 2bdfB1 THR 338 HB -0.18 0.13 0.06 -0.04 4.32 4.29 2bdfB1 THR 338 HG23 -0.10 -0.02 -0.28 -0.04 1.22 0.78 2bdfB1 GLU 339 H -0.52 0.51 0.22 -0.55 8.60 8.27 2bdfB1 GLU 339 HA -0.36 0.09 0.58 -0.75 4.29 3.84 2bdfB1 GLU 339 HB2 0.05 0.04 0.07 -0.04 2.09 2.21 2bdfB1 GLU 339 HB3 -0.22 0.05 0.12 -0.04 1.99 1.90 2bdfB1 GLU 339 HG2 -0.12 -0.05 0.13 -0.04 2.34 2.25 2bdfB1 GLU 339 HG3 -0.07 -0.01 -0.33 -0.04 2.34 1.89 2bdfB1 TYR 340 H 0.20 0.23 0.15 -0.55 8.29 8.31 2bdfB1 TYR 340 HA -0.01 0.08 0.54 -0.75 4.56 4.41 2bdfB1 TYR 340 HB2 0.06 -0.01 -0.38 -0.04 3.06 2.69 2bdfB1 TYR 340 HB3 0.07 0.04 -0.02 -0.04 2.98 3.02 2bdfB1 TYR 340 HD2 0.03 -0.02 -0.11 -0.04 7.15 7.01 2bdfB1 TYR 340 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 2bdfB1 MET 341 H -0.40 0.20 0.06 -0.55 8.47 7.78 2bdfB1 MET 341 HA -0.23 0.10 0.81 -0.75 4.52 4.45 2bdfB1 MET 341 HB2 -0.19 -0.08 0.12 -0.04 2.15 1.95 2bdfB1 MET 341 HB3 -0.17 0.26 -0.21 -0.04 2.03 1.87 2bdfB1 MET 341 HG2 -0.11 0.05 -0.27 -0.04 2.63 2.26 2bdfB1 MET 341 HG3 -0.10 -0.04 -0.19 -0.04 2.56 2.19 2bdfB1 MET 341 HE3 -0.08 0.01 -0.47 -0.04 2.10 1.52 2bdfB1 SER 342 H -0.27 0.12 0.12 -0.55 8.46 7.88 2bdfB1 SER 342 HA -0.47 0.08 0.27 -0.75 4.49 3.63 2bdfB1 SER 342 HB2 0.05 0.05 0.05 -0.04 3.95 4.07 2bdfB1 SER 342 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 2bdfB1 LYS 343 H -0.14 0.47 -0.29 -0.55 8.42 7.90 2bdfB1 LYS 343 HA 0.08 0.23 0.95 -0.75 4.32 4.83 2bdfB1 LYS 343 HB2 -0.24 -0.01 -0.20 -0.04 1.87 1.37 2bdfB1 LYS 343 HB3 0.33 0.01 0.04 -0.04 1.79 2.13 2bdfB1 LYS 343 HG2 -0.04 -0.20 -0.50 -0.04 1.46 0.68 2bdfB1 LYS 343 HG3 -0.12 0.06 -0.21 -0.04 1.46 1.15 2bdfB1 LYS 343 HD2 0.39 0.03 -0.07 -0.04 1.69 1.99 2bdfB1 LYS 343 HD3 0.12 0.11 -0.26 -0.04 1.68 1.62 2bdfB1 LYS 343 HE2 0.06 -0.09 -0.18 -0.04 2.99 2.74 2bdfB1 LYS 343 HE3 0.11 -0.03 -0.08 -0.04 2.99 2.95 2bdfB1 GLY 344 H -0.13 0.34 -0.06 -0.55 8.43 8.03 2bdfB1 GLY 344 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 2bdfB1 GLY 344 HA3 -0.00 0.07 0.48 -0.51 4.01 4.04 2bdfB1 SER 345 H -0.01 0.08 0.18 -0.55 8.46 8.17 2bdfB1 SER 345 HA -0.04 0.29 0.60 -0.75 4.49 4.59 2bdfB1 SER 345 HB2 -0.03 0.19 0.20 -0.04 3.95 4.28 2bdfB1 SER 345 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.11 2bdfB1 LEU 346 H -0.03 0.84 0.34 -0.55 8.37 8.98 2bdfB1 LEU 346 HA 0.03 0.07 0.34 -0.75 4.35 4.03 2bdfB1 LEU 346 HB2 -0.04 0.00 -0.07 -0.04 1.64 1.48 2bdfB1 LEU 346 HB3 -0.01 0.21 0.20 -0.04 1.64 2.00 2bdfB1 LEU 346 HG 0.05 -0.04 -0.23 -0.04 1.64 1.37 2bdfB1 LEU 346 HD13 0.03 0.00 -0.05 -0.04 0.93 0.88 2bdfB1 LEU 346 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 2bdfB1 LEU 347 H 0.02 0.17 -0.34 -0.55 8.37 7.67 2bdfB1 LEU 347 HA 0.06 0.10 0.25 -0.75 4.35 4.00 2bdfB1 LEU 347 HB2 -0.00 -0.07 -0.18 -0.04 1.64 1.35 2bdfB1 LEU 347 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 2bdfB1 LEU 347 HG 0.01 -0.15 -0.04 -0.04 1.64 1.43 2bdfB1 LEU 347 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2bdfB1 LEU 347 HD23 0.08 0.03 -0.00 -0.04 0.89 0.96 2bdfB1 ASP 348 H 0.04 0.04 -0.21 -0.55 8.40 7.73 2bdfB1 ASP 348 HA 0.02 0.07 0.40 -0.75 4.63 4.37 2bdfB1 ASP 348 HB2 0.05 0.12 0.09 -0.04 2.71 2.94 2bdfB1 ASP 348 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 2bdfB1 PHE 349 H 0.19 0.49 -0.26 -0.55 8.34 8.20 2bdfB1 PHE 349 HA -0.01 0.02 0.38 -0.75 4.62 4.25 2bdfB1 PHE 349 HB2 -0.01 0.18 -0.02 -0.04 3.15 3.26 2bdfB1 PHE 349 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 2bdfB1 PHE 349 HD2 -0.00 0.10 -0.12 -0.04 7.28 7.22 2bdfB1 PHE 349 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 2bdfB1 PHE 349 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 2bdfB1 LEU 350 H 0.15 0.56 -0.27 -0.55 8.37 8.27 2bdfB1 LEU 350 HA 0.06 0.00 0.29 -0.75 4.35 3.95 2bdfB1 LEU 350 HB2 0.07 0.09 -0.06 -0.04 1.64 1.70 2bdfB1 LEU 350 HB3 0.05 -0.10 -0.24 -0.04 1.64 1.31 2bdfB1 LEU 350 HG 0.15 0.06 0.00 -0.04 1.64 1.82 2bdfB1 LEU 350 HD13 0.07 -0.03 -0.21 -0.04 0.93 0.72 2bdfB1 LEU 350 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 2bdfB1 LYS 351 H 0.02 0.29 -0.26 -0.55 8.42 7.92 2bdfB1 LYS 351 HA -0.01 0.24 0.57 -0.75 4.32 4.36 2bdfB1 LYS 351 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2bdfB1 LYS 351 HB3 -0.00 -0.11 0.03 -0.04 1.79 1.67 2bdfB1 LYS 351 HG2 0.03 0.13 0.05 -0.04 1.46 1.63 2bdfB1 LYS 351 HG3 0.03 0.29 0.10 -0.04 1.46 1.84 2bdfB1 LYS 351 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.59 2bdfB1 LYS 351 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.50 2bdfB1 LYS 351 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2bdfB1 LYS 351 HE3 0.03 0.04 -0.03 -0.04 2.99 3.00 2bdfB1 GLY 352 H -0.06 0.57 -0.04 -0.55 8.43 8.35 2bdfB1 GLY 352 HA2 -0.07 0.22 1.19 -0.51 4.01 4.84 2bdfB1 GLY 352 HA3 -0.06 -0.02 0.28 -0.51 4.01 3.70 2bdfB1 GLU 353 H -0.09 0.22 0.15 -0.55 8.60 8.33 2bdfB1 GLU 353 HA -0.13 0.05 0.41 -0.75 4.29 3.88 2bdfB1 GLU 353 HB2 -0.06 -0.01 -0.02 -0.04 2.09 1.96 2bdfB1 GLU 353 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.92 2bdfB1 GLU 353 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 2bdfB1 GLU 353 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 2bdfB1 THR 354 H -0.18 0.29 0.45 -0.55 8.28 8.28 2bdfB1 THR 354 HA -0.09 -0.01 0.51 -0.75 4.39 4.05 2bdfB1 THR 354 HB -0.89 -0.02 0.04 -0.04 4.32 3.40 2bdfB1 THR 354 HG23 -0.08 -0.03 0.08 -0.04 1.22 1.15 2bdfB1 GLY 355 H -0.31 0.45 -0.38 -0.55 8.43 7.65 2bdfB1 GLY 355 HA2 -0.19 -0.04 0.29 -0.51 4.01 3.56 2bdfB1 GLY 355 HA3 -0.17 0.27 0.21 -0.51 4.01 3.82 2bdfB1 LYS 356 H -0.24 0.19 -0.56 -0.55 8.42 7.26 2bdfB1 LYS 356 HA -0.17 0.14 0.23 -0.75 4.32 3.76 2bdfB1 LYS 356 HB2 -0.29 -0.02 0.10 -0.04 1.87 1.62 2bdfB1 LYS 356 HB3 -0.25 -0.07 0.04 -0.04 1.79 1.48 2bdfB1 LYS 356 HG2 -0.65 0.37 0.08 -0.04 1.46 1.22 2bdfB1 LYS 356 HG3 -1.40 -0.02 -0.19 -0.04 1.46 -0.19 2bdfB1 LYS 356 HD2 -0.23 -0.07 0.05 -0.04 1.69 1.40 2bdfB1 LYS 356 HD3 -0.34 -0.04 0.01 -0.04 1.68 1.26 2bdfB1 LYS 356 HE2 -0.21 0.03 0.02 -0.04 2.99 2.79 2bdfB1 LYS 356 HE3 -0.13 -0.05 0.01 -0.04 2.99 2.78 2bdfB1 TYR 357 H -0.11 0.26 -0.52 -0.55 8.29 7.37 2bdfB1 TYR 357 HA -0.01 0.20 0.78 -0.75 4.56 4.78 2bdfB1 TYR 357 HB2 -0.02 0.08 0.05 -0.04 3.06 3.12 2bdfB1 TYR 357 HB3 -0.00 -0.07 0.11 -0.04 2.98 2.98 2bdfB1 TYR 357 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 2bdfB1 TYR 357 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2bdfB1 LEU 358 H 0.03 0.45 -0.20 -0.55 8.37 8.11 2bdfB1 LEU 358 HA 0.10 -0.06 0.44 -0.75 4.35 4.07 2bdfB1 LEU 358 HB2 0.06 0.15 0.12 -0.04 1.64 1.92 2bdfB1 LEU 358 HB3 0.09 -0.09 0.01 -0.04 1.64 1.61 2bdfB1 LEU 358 HG 0.07 0.08 0.04 -0.04 1.64 1.78 2bdfB1 LEU 358 HD13 0.20 0.01 -0.05 -0.04 0.93 1.05 2bdfB1 LEU 358 HD23 0.22 -0.03 -0.07 -0.04 0.89 0.97 2bdfB1 ARG 359 H 0.07 0.03 0.25 -0.55 8.46 8.25 2bdfB1 ARG 359 HA 0.08 0.31 0.91 -0.75 4.34 4.88 2bdfB1 ARG 359 HB2 0.06 -0.08 0.11 -0.04 1.90 1.95 2bdfB1 ARG 359 HB3 0.10 -0.05 0.15 -0.04 1.80 1.96 2bdfB1 ARG 359 HG2 0.07 0.03 -0.00 -0.04 1.67 1.73 2bdfB1 ARG 359 HG3 0.08 0.17 -0.32 -0.04 1.67 1.56 2bdfB1 ARG 359 HD2 0.05 -0.04 0.03 -0.04 3.22 3.22 2bdfB1 ARG 359 HD3 0.05 -0.04 0.03 -0.04 3.22 3.21 2bdfB1 LEU 360 H 0.13 0.22 0.15 -0.55 8.37 8.33 2bdfB1 LEU 360 HA 0.08 0.05 0.33 -0.75 4.35 4.07 2bdfB1 LEU 360 HB2 0.17 0.12 0.20 -0.04 1.64 2.08 2bdfB1 LEU 360 HB3 0.07 0.03 0.13 -0.04 1.64 1.84 2bdfB1 LEU 360 HG 0.20 -0.09 -0.05 -0.04 1.64 1.66 2bdfB1 LEU 360 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 2bdfB1 LEU 360 HD23 -0.03 0.02 0.05 -0.04 0.89 0.90 2bdfB1 PRO 361 HA -0.02 0.05 0.40 -0.51 4.44 4.37 2bdfB1 PRO 361 HB2 -0.10 0.00 0.05 -0.04 2.28 2.19 2bdfB1 PRO 361 HB3 -0.33 0.06 0.07 -0.04 2.02 1.78 2bdfB1 PRO 361 HG2 -0.16 0.07 0.04 -0.04 2.03 1.94 2bdfB1 PRO 361 HG3 -0.87 0.07 0.05 -0.04 2.03 1.23 2bdfB1 PRO 361 HD2 0.03 0.05 -0.08 -0.04 3.68 3.64 2bdfB1 PRO 361 HD3 0.06 0.11 0.10 -0.04 3.65 3.88 2bdfB1 GLN 362 H 0.03 0.24 -0.12 -0.55 8.47 8.07 2bdfB1 GLN 362 HA 0.04 0.07 0.46 -0.75 4.36 4.19 2bdfB1 GLN 362 HB2 0.07 0.03 0.17 -0.04 2.15 2.37 2bdfB1 GLN 362 HB3 0.07 0.02 0.02 -0.04 2.02 2.09 2bdfB1 GLN 362 HG2 0.07 0.03 0.02 -0.04 2.40 2.48 2bdfB1 GLN 362 HG3 0.04 0.01 0.02 -0.04 2.39 2.41 2bdfB1 GLN 362 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 2bdfB1 GLN 362 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2bdfB1 LEU 363 H 0.06 0.50 -0.11 -0.55 8.37 8.27 2bdfB1 LEU 363 HA 0.05 0.02 0.39 -0.75 4.35 4.05 2bdfB1 LEU 363 HB2 0.05 0.03 0.06 -0.04 1.64 1.73 2bdfB1 LEU 363 HB3 0.02 -0.01 -0.08 -0.04 1.64 1.53 2bdfB1 LEU 363 HG 0.06 -0.01 -0.20 -0.04 1.64 1.45 2bdfB1 LEU 363 HD13 0.04 0.04 -0.18 -0.04 0.93 0.80 2bdfB1 LEU 363 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 2bdfB1 VAL 364 H 0.08 0.76 0.02 -0.55 8.24 8.55 2bdfB1 VAL 364 HA -0.05 -0.01 0.41 -0.75 4.13 3.73 2bdfB1 VAL 364 HB 0.28 0.10 0.11 -0.04 2.12 2.57 2bdfB1 VAL 364 HG13 -0.17 -0.02 -0.04 -0.04 0.97 0.70 2bdfB1 VAL 364 HG23 -0.27 0.00 0.03 -0.04 0.95 0.67 2bdfB1 ASP 365 H 0.09 0.46 -0.33 -0.55 8.40 8.06 2bdfB1 ASP 365 HA 0.07 0.01 0.40 -0.75 4.63 4.35 2bdfB1 ASP 365 HB2 0.08 0.02 0.14 -0.04 2.71 2.91 2bdfB1 ASP 365 HB3 0.05 0.13 0.21 -0.04 2.70 3.05 2bdfB1 MET 366 H 0.04 0.53 -0.14 -0.55 8.47 8.36 2bdfB1 MET 366 HA 0.02 0.04 0.50 -0.75 4.52 4.33 2bdfB1 MET 366 HB2 0.03 0.14 0.17 -0.04 2.15 2.44 2bdfB1 MET 366 HB3 0.01 -0.11 0.01 -0.04 2.03 1.89 2bdfB1 MET 366 HG2 -0.01 0.06 0.03 -0.04 2.63 2.66 2bdfB1 MET 366 HG3 0.03 0.32 0.09 -0.04 2.56 2.96 2bdfB1 MET 366 HE3 0.09 0.03 -0.29 -0.04 2.10 1.89 2bdfB1 ALA 367 H 0.04 0.61 -0.12 -0.55 8.40 8.38 2bdfB1 ALA 367 HA 0.11 -0.04 0.34 -0.75 4.34 3.99 2bdfB1 ALA 367 HB3 0.05 0.05 0.09 -0.04 1.41 1.57 2bdfB1 ALA 368 H 0.08 0.69 -0.18 -0.55 8.40 8.45 2bdfB1 ALA 368 HA 0.11 -0.04 0.32 -0.75 4.34 3.97 2bdfB1 ALA 368 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 2bdfB1 GLN 369 H 0.07 0.50 -0.30 -0.55 8.47 8.19 2bdfB1 GLN 369 HA 0.05 -0.00 0.55 -0.75 4.36 4.21 2bdfB1 GLN 369 HB2 0.03 0.13 0.22 -0.04 2.15 2.50 2bdfB1 GLN 369 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 2bdfB1 GLN 369 HG2 0.03 -0.09 0.06 -0.04 2.40 2.36 2bdfB1 GLN 369 HG3 0.03 0.40 0.16 -0.04 2.39 2.95 2bdfB1 GLN 369 HE21 -0.01 0.33 0.09 -0.04 6.97 7.33 2bdfB1 GLN 369 HE22 0.02 0.03 -0.14 -0.04 7.69 7.55 2bdfB1 ILE 370 H 0.10 0.58 -0.03 -0.55 8.25 8.35 2bdfB1 ILE 370 HA 0.04 0.04 0.46 -0.75 4.18 3.98 2bdfB1 ILE 370 HB 0.31 0.13 0.12 -0.04 1.89 2.42 2bdfB1 ILE 370 HG12 0.03 -0.07 -0.12 -0.04 1.49 1.30 2bdfB1 ILE 370 HG13 0.05 0.16 0.00 -0.04 1.21 1.39 2bdfB1 ILE 370 HG23 0.16 -0.04 -0.13 -0.04 0.93 0.89 2bdfB1 ILE 370 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2bdfB1 ALA 371 H 0.15 0.78 -0.11 -0.55 8.40 8.67 2bdfB1 ALA 371 HA -0.37 -0.05 0.31 -0.75 4.34 3.48 2bdfB1 ALA 371 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.30 2bdfB1 SER 372 H 0.03 0.43 -0.37 -0.55 8.46 8.00 2bdfB1 SER 372 HA 0.02 -0.01 0.51 -0.75 4.49 4.26 2bdfB1 SER 372 HB2 0.07 0.04 0.14 -0.04 3.95 4.16 2bdfB1 SER 372 HB3 0.09 0.19 0.22 -0.04 3.93 4.39 2bdfB1 GLY 373 H 0.01 0.60 -0.09 -0.55 8.43 8.39 2bdfB1 GLY 373 HA2 -0.16 -0.07 0.40 -0.51 4.01 3.67 2bdfB1 GLY 373 HA3 -0.00 0.19 0.33 -0.51 4.01 4.01 2bdfB1 MET 374 H -0.22 0.71 -0.09 -0.55 8.47 8.32 2bdfB1 MET 374 HA -0.25 0.00 0.45 -0.75 4.52 3.97 2bdfB1 MET 374 HB2 -1.01 0.12 0.08 -0.04 2.15 1.29 2bdfB1 MET 374 HB3 -2.01 -0.09 -0.03 -0.04 2.03 -0.14 2bdfB1 MET 374 HG2 -0.32 0.16 -0.02 -0.04 2.63 2.41 2bdfB1 MET 374 HG3 -0.70 -0.01 -0.07 -0.04 2.56 1.74 2bdfB1 MET 374 HE3 -0.08 -0.03 -0.02 -0.04 2.10 1.93 2bdfB1 ALA 375 H -0.13 0.62 -0.26 -0.55 8.40 8.08 2bdfB1 ALA 375 HA 0.12 -0.15 0.40 -0.75 4.34 3.96 2bdfB1 ALA 375 HB3 0.04 0.07 -0.01 -0.04 1.41 1.48 2bdfB1 TYR 376 H -0.09 0.41 -0.45 -0.55 8.29 7.61 2bdfB1 TYR 376 HA -0.11 0.04 0.43 -0.75 4.56 4.16 2bdfB1 TYR 376 HB2 -0.76 -0.01 0.10 -0.04 3.06 2.34 2bdfB1 TYR 376 HB3 -0.50 0.29 0.18 -0.04 2.98 2.91 2bdfB1 TYR 376 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.93 2bdfB1 TYR 376 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 2bdfB1 VAL 377 H 0.01 0.37 -0.07 -0.55 8.24 8.00 2bdfB1 VAL 377 HA -0.06 0.04 0.29 -0.75 4.13 3.65 2bdfB1 VAL 377 HB -0.03 0.12 0.20 -0.04 2.12 2.37 2bdfB1 VAL 377 HG13 0.15 -0.02 -0.32 -0.04 0.97 0.73 2bdfB1 VAL 377 HG23 0.12 0.03 -0.06 -0.04 0.95 1.00 2bdfB1 GLU 378 H 0.02 0.69 -0.19 -0.55 8.60 8.57 2bdfB1 GLU 378 HA 0.12 0.03 0.46 -0.75 4.29 4.13 2bdfB1 GLU 378 HB2 0.29 -0.02 0.16 -0.04 2.09 2.49 2bdfB1 GLU 378 HB3 0.10 0.19 0.23 -0.04 1.99 2.47 2bdfB1 GLU 378 HG2 0.07 0.08 -0.15 -0.04 2.34 2.30 2bdfB1 GLU 378 HG3 0.11 -0.02 0.09 -0.04 2.34 2.48 2bdfB1 ARG 379 H -0.04 0.54 -0.09 -0.55 8.46 8.32 2bdfB1 ARG 379 HA -0.01 0.04 0.54 -0.75 4.34 4.16 2bdfB1 ARG 379 HB2 -0.03 -0.04 0.16 -0.04 1.90 1.95 2bdfB1 ARG 379 HB3 -0.00 -0.07 0.15 -0.04 1.80 1.83 2bdfB1 ARG 379 HG2 -0.10 0.12 0.27 -0.04 1.67 1.92 2bdfB1 ARG 379 HG3 -0.16 0.04 -0.05 -0.04 1.67 1.46 2bdfB1 ARG 379 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2bdfB1 ARG 379 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2bdfB1 MET 380 H -0.14 0.41 -0.40 -0.55 8.47 7.79 2bdfB1 MET 380 HA -0.09 0.08 0.59 -0.75 4.52 4.35 2bdfB1 MET 380 HB2 -0.19 0.05 0.08 -0.04 2.15 2.04 2bdfB1 MET 380 HB3 -0.00 -0.04 0.08 -0.04 2.03 2.02 2bdfB1 MET 380 HG2 -0.94 0.08 -0.02 -0.04 2.63 1.71 2bdfB1 MET 380 HG3 -1.01 -0.09 -0.06 -0.04 2.56 1.36 2bdfB1 MET 380 HE3 -0.01 0.00 0.05 -0.04 2.10 2.10 2bdfB1 ASN 381 H 0.02 0.30 -0.46 -0.55 8.53 7.85 2bdfB1 ASN 381 HA 0.03 0.05 0.37 -0.75 4.76 4.46 2bdfB1 ASN 381 HB2 -0.01 0.12 -0.20 -0.04 2.88 2.75 2bdfB1 ASN 381 HB3 -0.05 -0.09 0.33 -0.04 2.79 2.94 2bdfB1 ASN 381 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.95 2bdfB1 ASN 381 HD22 -0.01 0.06 -0.08 -0.04 7.74 7.67 2bdfB1 TYR 382 H 0.19 0.46 0.04 -0.55 8.29 8.43 2bdfB1 TYR 382 HA 0.02 0.20 0.87 -0.75 4.56 4.90 2bdfB1 TYR 382 HB2 -0.00 0.03 -0.09 -0.04 3.06 2.96 2bdfB1 TYR 382 HB3 0.05 -0.04 -0.20 -0.04 2.98 2.74 2bdfB1 TYR 382 HD2 -0.02 0.04 -0.43 -0.04 7.15 6.70 2bdfB1 TYR 382 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 2bdfB1 VAL 383 H 0.19 0.66 0.19 -0.55 8.24 8.73 2bdfB1 VAL 383 HA 0.20 0.00 0.55 -0.75 4.13 4.13 2bdfB1 VAL 383 HB 0.13 -0.05 -0.25 -0.04 2.12 1.92 2bdfB1 VAL 383 HG13 0.08 0.09 -0.10 -0.04 0.97 1.00 2bdfB1 VAL 383 HG23 0.21 -0.03 -0.30 -0.04 0.95 0.79 2bdfB1 HIS 384 H 0.28 0.08 0.03 -0.55 8.41 8.25 2bdfB1 HIS 384 HA 0.15 0.18 0.67 -0.75 4.63 4.87 2bdfB1 HIS 384 HB2 0.12 0.04 -0.00 -0.04 3.26 3.38 2bdfB1 HIS 384 HB3 0.12 -0.10 0.02 -0.04 3.20 3.19 2bdfB1 HIS 384 HD2 0.20 -0.01 -0.14 -0.04 6.97 6.97 2bdfB1 HIS 384 HE1 -0.14 0.17 -0.08 -0.04 7.75 7.66 2bdfB1 ARG 385 H 0.27 0.01 -0.07 -0.55 8.46 8.11 2bdfB1 ARG 385 HA 0.21 -0.03 0.21 -0.75 4.34 3.98 2bdfB1 ARG 385 HB2 -0.00 0.32 -0.16 -0.04 1.90 2.02 2bdfB1 ARG 385 HB3 -0.20 0.00 -0.01 -0.04 1.80 1.54 2bdfB1 ARG 385 HG2 -0.19 -0.09 -0.19 -0.04 1.67 1.16 2bdfB1 ARG 385 HG3 0.03 -0.22 -0.72 -0.04 1.67 0.72 2bdfB1 ARG 385 HD2 -0.13 -0.05 -0.20 -0.04 3.22 2.80 2bdfB1 ARG 385 HD3 -0.11 0.53 -0.15 -0.04 3.22 3.44 2bdfB1 ASP 386 H 0.45 0.11 -0.74 -0.55 8.40 7.68 2bdfB1 ASP 386 HA 0.22 0.21 0.72 -0.75 4.63 5.02 2bdfB1 ASP 386 HB2 0.03 0.02 -0.13 -0.04 2.71 2.59 2bdfB1 ASP 386 HB3 0.12 0.09 0.09 -0.04 2.70 2.96 2bdfB1 LEU 387 H 0.29 0.07 -0.21 -0.55 8.37 7.97 2bdfB1 LEU 387 HA -0.09 0.15 0.65 -0.75 4.35 4.30 2bdfB1 LEU 387 HB2 0.01 -0.10 0.00 -0.04 1.64 1.51 2bdfB1 LEU 387 HB3 0.24 0.02 0.07 -0.04 1.64 1.93 2bdfB1 LEU 387 HG 0.17 0.03 -0.32 -0.04 1.64 1.47 2bdfB1 LEU 387 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 2bdfB1 LEU 387 HD23 0.28 0.01 -0.08 -0.04 0.89 1.06 2bdfB1 ARG 388 H -0.04 0.33 0.19 -0.55 8.46 8.39 2bdfB1 ARG 388 HA 0.19 0.13 0.28 -0.75 4.34 4.19 2bdfB1 ARG 388 HB2 -0.52 -0.09 0.08 -0.04 1.90 1.33 2bdfB1 ARG 388 HB3 -0.52 0.27 0.10 -0.04 1.80 1.61 2bdfB1 ARG 388 HG2 -0.23 0.11 -0.47 -0.04 1.67 1.04 2bdfB1 ARG 388 HG3 -0.38 -0.21 -0.20 -0.04 1.67 0.84 2bdfB1 ARG 388 HD2 -1.40 -0.04 -0.09 -0.04 3.22 1.65 2bdfB1 ARG 388 HD3 -1.22 0.08 -0.15 -0.04 3.22 1.89 2bdfB1 ALA 389 H 0.15 0.26 0.09 -0.55 8.40 8.35 2bdfB1 ALA 389 HA 0.02 0.10 0.33 -0.75 4.34 4.03 2bdfB1 ALA 389 HB3 0.08 0.05 -0.01 -0.04 1.41 1.50 2bdfB1 ALA 390 H -0.12 0.16 -0.20 -0.55 8.40 7.68 2bdfB1 ALA 390 HA -0.05 -0.09 0.38 -0.75 4.34 3.83 2bdfB1 ALA 390 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 2bdfB1 ASN 391 H -0.10 0.43 -0.51 -0.55 8.53 7.80 2bdfB1 ASN 391 HA -0.09 0.16 0.89 -0.75 4.76 4.97 2bdfB1 ASN 391 HB2 -0.09 0.01 0.16 -0.04 2.88 2.92 2bdfB1 ASN 391 HB3 -0.09 0.07 0.14 -0.04 2.79 2.87 2bdfB1 ASN 391 HD21 -0.06 -0.09 -0.03 -0.04 7.03 6.81 2bdfB1 ASN 391 HD22 -0.01 0.56 0.12 -0.04 7.74 8.37 2bdfB1 ILE 392 H -0.06 0.46 -0.09 -0.55 8.25 8.01 2bdfB1 ILE 392 HA -0.08 0.21 0.99 -0.75 4.18 4.54 2bdfB1 ILE 392 HB -0.03 -0.05 0.13 -0.04 1.89 1.90 2bdfB1 ILE 392 HG12 -0.03 0.05 -0.19 -0.04 1.49 1.28 2bdfB1 ILE 392 HG13 -0.00 -0.02 -0.13 -0.04 1.21 1.02 2bdfB1 ILE 392 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 2bdfB1 ILE 392 HD13 -0.06 0.02 -0.10 -0.04 0.88 0.69 2bdfB1 LEU 393 H -0.07 0.67 0.23 -0.55 8.37 8.66 2bdfB1 LEU 393 HA -0.08 0.19 0.80 -0.75 4.35 4.51 2bdfB1 LEU 393 HB2 -0.07 -0.01 -0.03 -0.04 1.64 1.49 2bdfB1 LEU 393 HB3 -0.10 0.03 -0.08 -0.04 1.64 1.45 2bdfB1 LEU 393 HG -0.07 -0.02 -0.34 -0.04 1.64 1.17 2bdfB1 LEU 393 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2bdfB1 LEU 393 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 2bdfB1 VAL 394 H -0.14 0.70 0.12 -0.55 8.24 8.36 2bdfB1 VAL 394 HA -0.20 0.38 0.89 -0.75 4.13 4.44 2bdfB1 VAL 394 HB -0.41 -0.01 -0.15 -0.04 2.12 1.51 2bdfB1 VAL 394 HG13 -0.80 0.03 -0.13 -0.04 0.97 0.03 2bdfB1 VAL 394 HG23 -0.36 0.00 -0.24 -0.04 0.95 0.32 2bdfB1 GLY 395 H -0.17 0.57 0.17 -0.55 8.43 8.45 2bdfB1 GLY 395 HA2 -0.13 -0.08 0.81 -0.51 4.01 4.10 2bdfB1 GLY 395 HA3 -0.09 0.10 0.33 -0.51 4.01 3.84 2bdfB1 GLU 396 H -0.03 0.12 0.16 -0.55 8.60 8.30 2bdfB1 GLU 396 HA 0.00 0.05 0.45 -0.75 4.29 4.04 2bdfB1 GLU 396 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2bdfB1 GLU 396 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 2bdfB1 GLU 396 HG2 0.03 -0.07 0.11 -0.04 2.34 2.37 2bdfB1 GLU 396 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 2bdfB1 ASN 397 H 0.02 0.14 0.19 -0.55 8.53 8.33 2bdfB1 ASN 397 HA 0.02 0.04 0.31 -0.75 4.76 4.37 2bdfB1 ASN 397 HB2 0.01 -0.09 -0.35 -0.04 2.88 2.41 2bdfB1 ASN 397 HB3 -0.00 0.22 0.07 -0.04 2.79 3.04 2bdfB1 ASN 397 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 2bdfB1 ASN 397 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2bdfB1 LEU 398 H -0.04 0.14 -0.13 -0.55 8.37 7.79 2bdfB1 LEU 398 HA -0.18 0.03 0.22 -0.75 4.35 3.67 2bdfB1 LEU 398 HB2 0.00 0.21 -0.05 -0.04 1.64 1.76 2bdfB1 LEU 398 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.72 2bdfB1 LEU 398 HG 0.07 -0.09 -0.19 -0.04 1.64 1.38 2bdfB1 LEU 398 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 2bdfB1 LEU 398 HD23 0.13 0.01 -0.04 -0.04 0.89 0.95 2bdfB1 VAL 399 H -0.07 0.21 -0.54 -0.55 8.24 7.29 2bdfB1 VAL 399 HA -0.04 0.10 0.48 -0.75 4.13 3.92 2bdfB1 VAL 399 HB -0.05 -0.19 -0.01 -0.04 2.12 1.83 2bdfB1 VAL 399 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 2bdfB1 VAL 399 HG23 -0.02 0.05 -0.05 -0.04 0.95 0.89 2bdfB1 CYS 400 H -0.03 0.20 0.17 -0.55 8.50 8.28 2bdfB1 CYS 400 HA -0.09 0.31 0.99 -0.75 4.58 5.04 2bdfB1 CYS 400 HB2 -0.01 -0.01 0.12 -0.04 2.97 3.03 2bdfB1 CYS 400 HB3 -0.03 -0.03 -0.06 -0.04 2.97 2.80 2bdfB1 LYS 401 H -0.05 0.67 0.23 -0.55 8.42 8.71 2bdfB1 LYS 401 HA 0.01 0.27 0.70 -0.75 4.32 4.55 2bdfB1 LYS 401 HB2 -0.03 0.01 -0.13 -0.04 1.87 1.67 2bdfB1 LYS 401 HB3 0.01 -0.06 -0.29 -0.04 1.79 1.40 2bdfB1 LYS 401 HG2 -0.00 -0.05 -0.46 -0.04 1.46 0.91 2bdfB1 LYS 401 HG3 0.02 -0.11 -0.53 -0.04 1.46 0.80 2bdfB1 LYS 401 HD2 -0.01 0.16 -0.12 -0.04 1.69 1.68 2bdfB1 LYS 401 HD3 -0.03 -0.10 -0.45 -0.04 1.68 1.06 2bdfB1 LYS 401 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 2bdfB1 LYS 401 HE3 -0.02 -0.11 -0.16 -0.04 2.99 2.66 2bdfB1 VAL 402 H 0.06 0.68 0.33 -0.55 8.24 8.75 2bdfB1 VAL 402 HA -0.08 0.09 0.75 -0.75 4.13 4.14 2bdfB1 VAL 402 HB 0.17 -0.04 0.14 -0.04 2.12 2.35 2bdfB1 VAL 402 HG13 -0.28 0.02 -0.04 -0.04 0.97 0.63 2bdfB1 VAL 402 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 2bdfB1 ALA 403 H -0.21 0.66 0.37 -0.55 8.40 8.67 2bdfB1 ALA 403 HA -0.34 0.12 0.78 -0.75 4.34 4.14 2bdfB1 ALA 403 HB3 -0.12 -0.02 -0.06 -0.04 1.41 1.17 2bdfB1 ASP 404 H -0.26 0.10 0.10 -0.55 8.40 7.80 2bdfB1 ASP 404 HA -0.20 -0.04 0.38 -0.75 4.63 4.02 2bdfB1 ASP 404 HB2 -0.11 0.23 0.05 -0.04 2.71 2.84 2bdfB1 ASP 404 HB3 -0.12 -0.03 0.15 -0.04 2.70 2.65 2bdfB1 PHE 405 H -0.17 0.13 0.02 -0.55 8.34 7.77 2bdfB1 PHE 405 HA -0.29 0.16 0.47 -0.75 4.62 4.21 2bdfB1 PHE 405 HB2 -0.13 0.08 0.06 -0.04 3.15 3.12 2bdfB1 PHE 405 HB3 -0.12 0.05 0.10 -0.04 3.06 3.05 2bdfB1 PHE 405 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.10 2bdfB1 PHE 405 HE2 0.06 0.02 -0.09 -0.04 7.38 7.33 2bdfB1 PHE 405 HZ 0.01 0.05 -0.14 -0.04 7.32 7.19 2bdfB1 GLY 406 H -0.16 0.02 -0.54 -0.55 8.43 7.21 2bdfB1 GLY 406 HA2 -0.12 0.01 0.29 -0.51 4.01 3.68 2bdfB1 GLY 406 HA3 -0.15 0.02 0.25 -0.51 4.01 3.61 2bdfB1 LEU 407 H -0.16 0.10 -0.20 -0.55 8.37 7.55 2bdfB1 LEU 407 HA -0.08 0.17 0.68 -0.75 4.35 4.37 2bdfB1 LEU 407 HB2 -0.08 0.03 -0.01 -0.04 1.64 1.53 2bdfB1 LEU 407 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2bdfB1 LEU 407 HG -0.13 -0.11 -0.11 -0.04 1.64 1.26 2bdfB1 LEU 407 HD13 -0.14 0.00 -0.09 -0.04 0.93 0.65 2bdfB1 LEU 407 HD23 -0.15 0.03 -0.06 -0.04 0.89 0.67 2bdfB1 ALA 408 H -0.09 0.13 -0.36 -0.55 8.40 7.54 2bdfB1 ALA 408 HA 0.02 0.16 0.56 -0.75 4.34 4.33 2bdfB1 ALA 408 HB3 0.07 -0.03 0.08 -0.04 1.41 1.49 2bdfB1 ARG 409 H 0.12 0.41 0.30 -0.55 8.46 8.74 2bdfB1 ARG 409 HA 0.11 0.11 0.73 -0.75 4.34 4.54 2bdfB1 ARG 409 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.92 2bdfB1 ARG 409 HB3 0.00 0.10 -0.20 -0.04 1.80 1.66 2bdfB1 ARG 409 HG2 -0.02 0.09 -0.10 -0.04 1.67 1.60 2bdfB1 ARG 409 HG3 0.00 -0.10 -0.05 -0.04 1.67 1.48 2bdfB1 ARG 409 HD2 -0.02 0.16 -0.02 -0.04 3.22 3.29 2bdfB1 ARG 409 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2bdfB1 LEU 410 H -0.24 0.11 0.14 -0.55 8.37 7.84 2bdfB1 LEU 410 HA -0.99 0.19 0.56 -0.75 4.35 3.36 2bdfB1 LEU 410 HB2 -0.42 -0.04 0.14 -0.04 1.64 1.28 2bdfB1 LEU 410 HB3 -0.23 -0.06 -0.01 -0.04 1.64 1.30 2bdfB1 LEU 410 HG -0.20 -0.02 -0.04 -0.04 1.64 1.34 2bdfB1 LEU 410 HD13 -0.56 0.03 0.10 -0.04 0.93 0.47 2bdfB1 LEU 410 HD23 -0.15 -0.02 0.01 -0.04 0.89 0.70 2bdfB1 ILE 411 H -0.20 0.69 0.33 -0.55 8.25 8.52 2bdfB1 ILE 411 HA -0.04 0.06 0.66 -0.75 4.18 4.10 2bdfB1 ILE 411 HB -0.03 0.01 0.18 -0.04 1.89 2.00 2bdfB1 ILE 411 HG12 0.02 0.02 -0.13 -0.04 1.49 1.36 2bdfB1 ILE 411 HG13 -0.03 0.16 -0.23 -0.04 1.21 1.07 2bdfB1 ILE 411 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 2bdfB1 ILE 411 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.75 2bdfB1 GLU 412 H -0.03 0.18 0.12 -0.55 8.60 8.32 2bdfB1 GLU 412 HA -0.04 0.10 0.21 -0.75 4.29 3.81 2bdfB1 GLU 412 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 2bdfB1 GLU 412 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2bdfB1 GLU 412 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2bdfB1 GLU 412 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.33 2bdfB1 ALA 422 HA -0.08 -0.08 0.18 -0.75 4.34 3.61 2bdfB1 ALA 422 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.27 2bdfB1 LYS 423 H -0.01 0.08 0.05 -0.55 8.42 7.99 2bdfB1 LYS 423 HA 0.21 -0.04 0.34 -0.75 4.32 4.08 2bdfB1 LYS 423 HB2 0.03 -0.06 0.09 -0.04 1.87 1.89 2bdfB1 LYS 423 HB3 0.08 0.04 0.07 -0.04 1.79 1.94 2bdfB1 LYS 423 HG2 0.11 0.07 0.08 -0.04 1.46 1.68 2bdfB1 LYS 423 HG3 0.05 -0.04 0.10 -0.04 1.46 1.52 2bdfB1 LYS 423 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 2bdfB1 LYS 423 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 2bdfB1 LYS 423 HE2 0.06 0.05 0.03 -0.04 2.99 3.09 2bdfB1 LYS 423 HE3 0.03 -0.04 0.02 -0.04 2.99 2.97 2bdfB1 PHE 424 H 0.34 0.04 -0.04 -0.55 8.34 8.12 2bdfB1 PHE 424 HA 0.07 0.10 0.30 -0.75 4.62 4.33 2bdfB1 PHE 424 HB2 0.19 -0.06 -0.11 -0.04 3.15 3.13 2bdfB1 PHE 424 HB3 0.16 0.06 0.01 -0.04 3.06 3.26 2bdfB1 PHE 424 HD2 0.10 0.03 -0.01 -0.04 7.28 7.35 2bdfB1 PHE 424 HE2 -0.14 -0.01 -0.07 -0.04 7.38 7.13 2bdfB1 PHE 424 HZ -0.36 0.02 -0.04 -0.04 7.32 6.90 2bdfB1 PRO 425 HA 0.22 0.03 0.44 -0.51 4.44 4.62 2bdfB1 PRO 425 HB2 0.52 -0.07 0.13 -0.04 2.28 2.81 2bdfB1 PRO 425 HB3 0.38 0.02 0.07 -0.04 2.02 2.45 2bdfB1 PRO 425 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 2bdfB1 PRO 425 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2bdfB1 PRO 425 HD2 0.30 0.12 0.11 -0.04 3.68 4.17 2bdfB1 PRO 425 HD3 0.12 0.17 0.17 -0.04 3.65 4.08 2bdfB1 ILE 426 H 0.16 0.17 0.28 -0.55 8.25 8.31 2bdfB1 ILE 426 HA 0.07 0.13 0.32 -0.75 4.18 3.94 2bdfB1 ILE 426 HB 0.04 -0.13 0.17 -0.04 1.89 1.93 2bdfB1 ILE 426 HG12 0.07 0.15 0.15 -0.04 1.49 1.82 2bdfB1 ILE 426 HG13 0.01 -0.09 0.04 -0.04 1.21 1.12 2bdfB1 ILE 426 HG23 -0.09 0.04 -0.11 -0.04 0.93 0.72 2bdfB1 ILE 426 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2bdfB1 LYS 427 H 0.17 0.02 -0.17 -0.55 8.42 7.89 2bdfB1 LYS 427 HA -0.09 0.11 0.27 -0.75 4.32 3.85 2bdfB1 LYS 427 HB2 -0.23 -0.05 -0.03 -0.04 1.87 1.52 2bdfB1 LYS 427 HB3 -0.27 0.04 -0.03 -0.04 1.79 1.50 2bdfB1 LYS 427 HG2 -0.13 0.02 -0.10 -0.04 1.46 1.21 2bdfB1 LYS 427 HG3 0.03 -0.15 -0.00 -0.04 1.46 1.29 2bdfB1 LYS 427 HD2 0.08 -0.10 -0.03 -0.04 1.69 1.60 2bdfB1 LYS 427 HD3 -0.00 0.22 -0.10 -0.04 1.68 1.75 2bdfB1 LYS 427 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 2bdfB1 LYS 427 HE3 0.04 -0.20 -0.01 -0.04 2.99 2.77 2bdfB1 TRP 428 H 0.48 0.22 -0.52 -0.55 7.97 7.61 2bdfB1 TRP 428 HA 0.29 0.16 0.82 -0.75 4.62 5.14 2bdfB1 TRP 428 HB2 0.17 0.01 0.01 -0.04 3.23 3.38 2bdfB1 TRP 428 HB3 0.21 0.04 -0.03 -0.04 3.23 3.41 2bdfB1 TRP 428 HD1 0.16 0.14 0.10 -0.04 7.22 7.57 2bdfB1 TRP 428 HE1 0.08 -0.11 -0.04 -0.04 10.20 10.09 2bdfB1 TRP 428 HE3 0.11 -0.06 -0.11 -0.04 7.59 7.49 2bdfB1 TRP 428 HZ2 0.06 0.04 -0.03 -0.04 7.44 7.47 2bdfB1 TRP 428 HZ3 0.08 -0.03 -0.03 -0.04 7.13 7.11 2bdfB1 TRP 428 HH2 0.06 0.02 -0.00 -0.04 7.19 7.22 2bdfB1 THR 429 H 0.27 0.35 -0.04 -0.55 8.28 8.31 2bdfB1 THR 429 HA 0.18 0.00 0.63 -0.75 4.39 4.45 2bdfB1 THR 429 HB 0.04 0.01 -0.11 -0.04 4.32 4.22 2bdfB1 THR 429 HG23 -0.07 0.02 -0.17 -0.04 1.22 0.96 2bdfB1 ALA 430 H -0.18 0.05 0.16 -0.55 8.40 7.89 2bdfB1 ALA 430 HA -2.22 0.24 0.42 -0.75 4.34 2.03 2bdfB1 ALA 430 HB3 -0.29 0.01 0.19 -0.04 1.41 1.27 2bdfB1 PRO 431 HA -0.40 0.09 0.35 -0.51 4.44 3.97 2bdfB1 PRO 431 HB2 -0.29 -0.02 0.13 -0.04 2.28 2.06 2bdfB1 PRO 431 HB3 -0.26 0.06 0.06 -0.04 2.02 1.84 2bdfB1 PRO 431 HG2 -0.42 0.15 0.04 -0.04 2.03 1.76 2bdfB1 PRO 431 HG3 -0.50 0.08 0.06 -0.04 2.03 1.63 2bdfB1 PRO 431 HD2 -1.18 0.12 0.18 -0.04 3.68 2.75 2bdfB1 PRO 431 HD3 -2.73 0.23 0.22 -0.04 3.65 1.33 2bdfB1 GLU 432 H -0.30 0.24 -0.07 -0.55 8.60 7.92 2bdfB1 GLU 432 HA -0.16 0.06 0.40 -0.75 4.29 3.83 2bdfB1 GLU 432 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2bdfB1 GLU 432 HB3 -0.04 0.10 0.13 -0.04 1.99 2.14 2bdfB1 GLU 432 HG2 -0.18 0.13 -0.22 -0.04 2.34 2.03 2bdfB1 GLU 432 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.24 2bdfB1 ALA 433 H -0.42 0.23 -0.39 -0.55 8.40 7.27 2bdfB1 ALA 433 HA -0.77 -0.08 0.30 -0.75 4.34 3.04 2bdfB1 ALA 433 HB3 -1.19 0.05 -0.04 -0.04 1.41 0.19 2bdfB1 ALA 434 H -0.41 0.58 -0.11 -0.55 8.40 7.92 2bdfB1 ALA 434 HA -0.13 0.03 0.29 -0.75 4.34 3.77 2bdfB1 ALA 434 HB3 -0.17 0.00 -0.06 -0.04 1.41 1.14 2bdfB1 LEU 435 H -0.45 0.66 -0.03 -0.55 8.37 8.01 2bdfB1 LEU 435 HA -0.31 0.12 0.68 -0.75 4.35 4.08 2bdfB1 LEU 435 HB2 -1.20 -0.00 0.10 -0.04 1.64 0.50 2bdfB1 LEU 435 HB3 -1.21 -0.03 -0.01 -0.04 1.64 0.35 2bdfB1 LEU 435 HG -0.34 0.01 -0.01 -0.04 1.64 1.26 2bdfB1 LEU 435 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.56 2bdfB1 LEU 435 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 2bdfB1 TYR 436 H -0.49 0.28 -0.04 -0.55 8.29 7.49 2bdfB1 TYR 436 HA -0.05 0.23 0.85 -0.75 4.56 4.84 2bdfB1 TYR 436 HB2 -0.10 0.02 0.09 -0.04 3.06 3.04 2bdfB1 TYR 436 HB3 -0.05 -0.02 0.12 -0.04 2.98 2.99 2bdfB1 TYR 436 HD2 -0.07 0.05 -0.06 -0.04 7.15 7.03 2bdfB1 TYR 436 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.71 2bdfB1 GLY 437 H -0.21 0.33 -0.20 -0.55 8.43 7.81 2bdfB1 GLY 437 HA2 -0.07 0.13 0.35 -0.51 4.01 3.91 2bdfB1 GLY 437 HA3 0.07 0.07 0.55 -0.51 4.01 4.19 2bdfB1 ARG 438 H -0.20 0.39 -0.13 -0.55 8.46 7.98 2bdfB1 ARG 438 HA -0.04 0.14 0.46 -0.75 4.34 4.15 2bdfB1 ARG 438 HB2 -0.10 -0.04 -0.13 -0.04 1.90 1.59 2bdfB1 ARG 438 HB3 -0.06 -0.06 -0.02 -0.04 1.80 1.62 2bdfB1 ARG 438 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.60 2bdfB1 ARG 438 HG3 0.05 0.07 -0.11 -0.04 1.67 1.63 2bdfB1 ARG 438 HD2 0.07 -0.03 0.01 -0.04 3.22 3.24 2bdfB1 ARG 438 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2bdfB1 PHE 439 H 0.10 0.49 0.14 -0.55 8.34 8.51 2bdfB1 PHE 439 HA -0.05 0.00 0.78 -0.75 4.62 4.59 2bdfB1 PHE 439 HB2 -0.05 0.10 0.11 -0.04 3.15 3.27 2bdfB1 PHE 439 HB3 -0.04 -0.06 -0.10 -0.04 3.06 2.83 2bdfB1 PHE 439 HD2 -0.13 0.04 -0.02 -0.04 7.28 7.13 2bdfB1 PHE 439 HE2 -0.44 0.04 -0.04 -0.04 7.38 6.89 2bdfB1 PHE 439 HZ -1.51 0.00 -0.16 -0.04 7.32 5.61 2bdfB1 THR 440 H 0.09 0.13 0.26 -0.55 8.28 8.21 2bdfB1 THR 440 HA 0.10 0.32 0.81 -0.75 4.39 4.86 2bdfB1 THR 440 HB 0.05 -0.02 0.14 -0.04 4.32 4.45 2bdfB1 THR 440 HG23 0.03 0.05 -0.28 -0.04 1.22 0.98 2bdfB1 ILE 441 H 0.10 0.32 0.17 -0.55 8.25 8.28 2bdfB1 ILE 441 HA 0.22 0.03 0.51 -0.75 4.18 4.18 2bdfB1 ILE 441 HB 0.13 0.19 0.20 -0.04 1.89 2.37 2bdfB1 ILE 441 HG12 0.25 -0.02 0.11 -0.04 1.49 1.79 2bdfB1 ILE 441 HG13 0.38 -0.08 0.15 -0.04 1.21 1.62 2bdfB1 ILE 441 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 2bdfB1 ILE 441 HD13 0.24 0.06 0.05 -0.04 0.88 1.19 2bdfB1 LYS 442 H 0.08 0.06 -0.36 -0.55 8.42 7.64 2bdfB1 LYS 442 HA 0.02 0.19 0.53 -0.75 4.32 4.30 2bdfB1 LYS 442 HB2 0.05 -0.10 -0.01 -0.04 1.87 1.77 2bdfB1 LYS 442 HB3 0.06 0.20 0.10 -0.04 1.79 2.10 2bdfB1 LYS 442 HG2 0.02 -0.17 -0.03 -0.04 1.46 1.24 2bdfB1 LYS 442 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.24 2bdfB1 LYS 442 HD2 -0.03 0.32 0.11 -0.04 1.69 2.05 2bdfB1 LYS 442 HD3 -0.06 -0.10 -0.05 -0.04 1.68 1.44 2bdfB1 LYS 442 HE2 -0.03 -0.18 -0.06 -0.04 2.99 2.69 2bdfB1 LYS 442 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2bdfB1 SER 443 H 0.12 0.28 -0.12 -0.55 8.46 8.19 2bdfB1 SER 443 HA 0.15 0.17 0.70 -0.75 4.49 4.75 2bdfB1 SER 443 HB2 -0.02 -0.04 0.17 -0.04 3.95 4.02 2bdfB1 SER 443 HB3 -0.08 0.11 0.21 -0.04 3.93 4.12 2bdfB1 ASP 444 H 0.25 0.29 -0.16 -0.55 8.40 8.23 2bdfB1 ASP 444 HA 0.36 0.02 0.41 -0.75 4.63 4.67 2bdfB1 ASP 444 HB2 0.42 0.25 0.24 -0.04 2.71 3.58 2bdfB1 ASP 444 HB3 0.47 0.01 0.02 -0.04 2.70 3.16 2bdfB1 VAL 445 H 0.19 0.30 -0.21 -0.55 8.24 7.98 2bdfB1 VAL 445 HA -0.00 -0.05 0.39 -0.75 4.13 3.71 2bdfB1 VAL 445 HB -0.05 0.10 0.20 -0.04 2.12 2.33 2bdfB1 VAL 445 HG13 -0.17 0.05 -0.07 -0.04 0.97 0.74 2bdfB1 VAL 445 HG23 -0.95 0.06 0.03 -0.04 0.95 0.05 2bdfB1 TRP 446 H 0.41 0.20 -0.43 -0.55 7.97 7.61 2bdfB1 TRP 446 HA 0.30 0.30 0.41 -0.75 4.62 4.88 2bdfB1 TRP 446 HB2 0.16 0.08 0.21 -0.04 3.23 3.64 2bdfB1 TRP 446 HB3 0.18 0.10 0.25 -0.04 3.23 3.71 2bdfB1 TRP 446 HD1 0.22 0.14 -0.67 -0.04 7.22 6.86 2bdfB1 TRP 446 HE1 -0.09 0.06 -0.29 -0.04 10.20 9.84 2bdfB1 TRP 446 HE3 0.15 0.10 0.01 -0.04 7.59 7.80 2bdfB1 TRP 446 HZ2 -0.20 -0.01 -0.04 -0.04 7.44 7.14 2bdfB1 TRP 446 HZ3 0.09 0.11 -0.29 -0.04 7.13 7.00 2bdfB1 TRP 446 HH2 -0.01 0.06 -0.01 -0.04 7.19 7.19 2bdfB1 SER 447 H 0.55 0.32 -0.07 -0.55 8.46 8.71 2bdfB1 SER 447 HA 0.59 0.22 0.47 -0.75 4.49 5.02 2bdfB1 SER 447 HB2 0.42 -0.02 0.20 -0.04 3.95 4.51 2bdfB1 SER 447 HB3 0.44 0.19 0.11 -0.04 3.93 4.64 2bdfB1 PHE 448 H 0.53 0.58 -0.20 -0.55 8.34 8.69 2bdfB1 PHE 448 HA 0.21 -0.08 0.34 -0.75 4.62 4.34 2bdfB1 PHE 448 HB2 0.48 -0.02 0.04 -0.04 3.15 3.60 2bdfB1 PHE 448 HB3 0.24 0.23 0.08 -0.04 3.06 3.58 2bdfB1 PHE 448 HD2 0.07 0.04 -0.16 -0.04 7.28 7.19 2bdfB1 PHE 448 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 2bdfB1 PHE 448 HZ 0.06 0.04 -0.11 -0.04 7.32 7.27 2bdfB1 GLY 449 H 0.19 0.55 -0.22 -0.55 8.43 8.40 2bdfB1 GLY 449 HA2 -0.29 -0.04 0.46 -0.51 4.01 3.63 2bdfB1 GLY 449 HA3 -0.52 0.17 0.32 -0.51 4.01 3.47 2bdfB1 ILE 450 H 0.36 0.45 -0.27 -0.55 8.25 8.25 2bdfB1 ILE 450 HA 0.27 0.02 0.49 -0.75 4.18 4.20 2bdfB1 ILE 450 HB 0.24 0.20 0.23 -0.04 1.89 2.53 2bdfB1 ILE 450 HG12 0.32 0.18 0.02 -0.04 1.49 1.97 2bdfB1 ILE 450 HG13 0.24 0.10 0.07 -0.04 1.21 1.58 2bdfB1 ILE 450 HG23 -0.59 -0.04 -0.05 -0.04 0.93 0.20 2bdfB1 ILE 450 HD13 -0.36 -0.03 -0.02 -0.04 0.88 0.43 2bdfB1 LEU 451 H 0.16 0.63 -0.02 -0.55 8.37 8.60 2bdfB1 LEU 451 HA 0.19 -0.10 0.44 -0.75 4.35 4.12 2bdfB1 LEU 451 HB2 0.20 -0.08 -0.00 -0.04 1.64 1.71 2bdfB1 LEU 451 HB3 -0.04 0.16 0.15 -0.04 1.64 1.87 2bdfB1 LEU 451 HG -0.24 0.07 -0.14 -0.04 1.64 1.29 2bdfB1 LEU 451 HD13 0.01 -0.05 -0.07 -0.04 0.93 0.78 2bdfB1 LEU 451 HD23 0.08 -0.06 -0.25 -0.04 0.89 0.63 2bdfB1 LEU 452 H -0.19 0.46 -0.45 -0.55 8.37 7.64 2bdfB1 LEU 452 HA -0.20 -0.03 0.31 -0.75 4.35 3.66 2bdfB1 LEU 452 HB2 -0.20 0.27 0.10 -0.04 1.64 1.77 2bdfB1 LEU 452 HB3 -0.17 -0.07 -0.04 -0.04 1.64 1.33 2bdfB1 LEU 452 HG -0.56 0.25 0.01 -0.04 1.64 1.30 2bdfB1 LEU 452 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 2bdfB1 LEU 452 HD23 -0.33 -0.04 -0.06 -0.04 0.89 0.42 2bdfB1 THR 453 H 0.03 0.39 -0.24 -0.55 8.28 7.91 2bdfB1 THR 453 HA 0.01 0.05 0.42 -0.75 4.39 4.11 2bdfB1 THR 453 HB -0.01 -0.03 0.01 -0.04 4.32 4.25 2bdfB1 THR 453 HG23 0.22 0.04 0.07 -0.04 1.22 1.51 2bdfB1 GLU 454 H 0.05 0.39 -0.22 -0.55 8.60 8.27 2bdfB1 GLU 454 HA 0.07 0.11 0.32 -0.75 4.29 4.04 2bdfB1 GLU 454 HB2 0.12 0.17 0.15 -0.04 2.09 2.48 2bdfB1 GLU 454 HB3 0.14 -0.11 -0.01 -0.04 1.99 1.97 2bdfB1 GLU 454 HG2 0.25 0.20 -0.04 -0.04 2.34 2.71 2bdfB1 GLU 454 HG3 0.21 0.21 0.00 -0.04 2.34 2.72 2bdfB1 LEU 455 H 0.00 0.47 -0.24 -0.55 8.37 8.05 2bdfB1 LEU 455 HA 0.03 0.01 0.47 -0.75 4.35 4.11 2bdfB1 LEU 455 HB2 -0.04 0.14 0.10 -0.04 1.64 1.80 2bdfB1 LEU 455 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.50 2bdfB1 LEU 455 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 2bdfB1 LEU 455 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 2bdfB1 LEU 455 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2bdfB1 THR 456 H -0.00 0.42 -0.25 -0.55 8.28 7.89 2bdfB1 THR 456 HA 0.01 0.13 0.74 -0.75 4.39 4.52 2bdfB1 THR 456 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 2bdfB1 THR 456 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 2bdfB1 THR 457 H 0.02 0.16 -0.49 -0.55 8.28 7.42 2bdfB1 THR 457 HA 0.01 0.25 0.87 -0.75 4.39 4.76 2bdfB1 THR 457 HB 0.00 -0.06 0.14 -0.04 4.32 4.36 2bdfB1 THR 457 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 2bdfB1 LYS 458 H 0.02 0.19 -0.13 -0.55 8.42 7.94 2bdfB1 LYS 458 HA 0.02 0.06 0.26 -0.75 4.32 3.91 2bdfB1 LYS 458 HB2 -0.00 0.17 0.01 -0.04 1.87 2.01 2bdfB1 LYS 458 HB3 -0.01 0.03 0.20 -0.04 1.79 1.97 2bdfB1 LYS 458 HG2 -0.03 0.11 -0.05 -0.04 1.46 1.45 2bdfB1 LYS 458 HG3 -0.00 -0.04 -0.16 -0.04 1.46 1.22 2bdfB1 LYS 458 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 2bdfB1 LYS 458 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.54 2bdfB1 LYS 458 HE2 -0.00 0.02 -0.16 -0.04 2.99 2.80 2bdfB1 LYS 458 HE3 -0.01 0.08 -0.23 -0.04 2.99 2.80 2bdfB1 GLY 459 H 0.04 0.67 0.06 -0.55 8.43 8.65 2bdfB1 GLY 459 HA2 0.09 -0.09 0.26 -0.51 4.01 3.75 2bdfB1 GLY 459 HA3 0.06 0.05 0.40 -0.51 4.01 4.01 2bdfB1 ARG 460 H 0.04 0.12 -0.39 -0.55 8.46 7.68 2bdfB1 ARG 460 HA 0.05 0.03 0.39 -0.75 4.34 4.06 2bdfB1 ARG 460 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 2bdfB1 ARG 460 HB3 0.02 0.03 -0.02 -0.04 1.80 1.78 2bdfB1 ARG 460 HG2 0.02 0.25 -0.06 -0.04 1.67 1.84 2bdfB1 ARG 460 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2bdfB1 ARG 460 HD2 0.03 -0.11 0.06 -0.04 3.22 3.16 2bdfB1 ARG 460 HD3 0.02 0.05 -0.08 -0.04 3.22 3.18 2bdfB1 VAL 461 H 0.07 0.05 0.11 -0.55 8.24 7.92 2bdfB1 VAL 461 HA 0.20 0.07 0.49 -0.75 4.13 4.13 2bdfB1 VAL 461 HB 0.08 -0.06 0.10 -0.04 2.12 2.21 2bdfB1 VAL 461 HG13 0.14 0.05 -0.06 -0.04 0.97 1.06 2bdfB1 VAL 461 HG23 0.19 -0.01 0.04 -0.04 0.95 1.13 2bdfB1 PRO 462 HA -0.25 0.06 0.38 -0.51 4.44 4.11 2bdfB1 PRO 462 HB2 -0.32 -0.03 -0.06 -0.04 2.28 1.82 2bdfB1 PRO 462 HB3 -0.55 0.06 0.06 -0.04 2.02 1.55 2bdfB1 PRO 462 HG2 -1.60 0.00 -0.05 -0.04 2.03 0.35 2bdfB1 PRO 462 HG3 -0.41 0.10 0.01 -0.04 2.03 1.68 2bdfB1 PRO 462 HD2 -0.59 -0.00 0.13 -0.04 3.68 3.17 2bdfB1 PRO 462 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2bdfB1 TYR 463 H -0.48 0.11 0.09 -0.55 8.29 7.45 2bdfB1 TYR 463 HA -0.01 0.04 0.28 -0.75 4.56 4.11 2bdfB1 TYR 463 HB2 -0.09 0.11 -0.04 -0.04 3.06 3.00 2bdfB1 TYR 463 HB3 -0.05 -0.04 0.01 -0.04 2.98 2.86 2bdfB1 TYR 463 HD2 -0.04 0.00 -0.25 -0.04 7.15 6.83 2bdfB1 TYR 463 HE2 -0.16 0.18 -0.05 -0.04 6.85 6.78 2bdfB1 PRO 464 HA 0.02 0.00 0.32 -0.51 4.44 4.28 2bdfB1 PRO 464 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 2bdfB1 PRO 464 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 2bdfB1 PRO 464 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 2bdfB1 PRO 464 HG3 -0.01 0.19 0.00 -0.04 2.03 2.16 2bdfB1 PRO 464 HD2 -0.00 0.08 0.10 -0.04 3.68 3.82 2bdfB1 PRO 464 HD3 -0.08 -0.01 0.09 -0.04 3.65 3.62 2bdfB1 GLY 465 H 0.02 0.12 0.18 -0.55 8.43 8.20 2bdfB1 GLY 465 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 2bdfB1 GLY 465 HA3 0.00 0.10 0.50 -0.51 4.01 4.10 2bdfB1 MET 466 H 0.02 0.55 -0.08 -0.55 8.47 8.42 2bdfB1 MET 466 HA -0.04 0.11 0.91 -0.75 4.52 4.75 2bdfB1 MET 466 HB2 0.01 0.14 -0.01 -0.04 2.15 2.25 2bdfB1 MET 466 HB3 -0.09 -0.10 -0.13 -0.04 2.03 1.67 2bdfB1 MET 466 HG2 -0.08 0.00 -0.17 -0.04 2.63 2.33 2bdfB1 MET 466 HG3 -0.01 0.11 -0.34 -0.04 2.56 2.28 2bdfB1 MET 466 HE3 -0.49 0.00 -0.12 -0.04 2.10 1.46 2bdfB1 VAL 467 H -0.04 0.11 0.13 -0.55 8.24 7.90 2bdfB1 VAL 467 HA -0.00 0.20 0.63 -0.75 4.13 4.20 2bdfB1 VAL 467 HB -0.03 -0.16 0.03 -0.04 2.12 1.92 2bdfB1 VAL 467 HG13 -0.00 0.00 0.08 -0.04 0.97 1.01 2bdfB1 VAL 467 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 2bdfB1 ASN 468 H -0.00 0.21 0.15 -0.55 8.53 8.34 2bdfB1 ASN 468 HA -0.05 0.09 0.32 -0.75 4.76 4.36 2bdfB1 ASN 468 HB2 0.00 -0.02 0.17 -0.04 2.88 2.98 2bdfB1 ASN 468 HB3 -0.01 0.08 0.02 -0.04 2.79 2.84 2bdfB1 ASN 468 HD21 0.08 0.02 0.08 -0.04 7.03 7.17 2bdfB1 ASN 468 HD22 0.04 0.08 0.06 -0.04 7.74 7.88 2bdfB1 ARG 469 H -0.03 0.08 -0.20 -0.55 8.46 7.75 2bdfB1 ARG 469 HA -0.05 0.10 0.38 -0.75 4.34 4.02 2bdfB1 ARG 469 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.91 2bdfB1 ARG 469 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.72 2bdfB1 ARG 469 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 2bdfB1 ARG 469 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 2bdfB1 ARG 469 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.13 2bdfB1 ARG 469 HD3 -0.02 0.02 0.01 -0.04 3.22 3.18 2bdfB1 GLU 470 H -0.06 0.14 -0.19 -0.55 8.60 7.95 2bdfB1 GLU 470 HA -0.08 0.07 0.46 -0.75 4.29 3.98 2bdfB1 GLU 470 HB2 -0.06 -0.14 0.17 -0.04 2.09 2.01 2bdfB1 GLU 470 HB3 -0.10 0.07 -0.03 -0.04 1.99 1.89 2bdfB1 GLU 470 HG2 -0.08 0.01 0.07 -0.04 2.34 2.30 2bdfB1 GLU 470 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 2bdfB1 VAL 471 H -0.14 0.45 -0.28 -0.55 8.24 7.72 2bdfB1 VAL 471 HA -0.32 0.05 0.31 -0.75 4.13 3.41 2bdfB1 VAL 471 HB -0.22 0.06 0.04 -0.04 2.12 1.95 2bdfB1 VAL 471 HG13 -0.62 0.00 -0.28 -0.04 0.97 0.03 2bdfB1 VAL 471 HG23 -0.38 -0.00 -0.21 -0.04 0.95 0.32 2bdfB1 LEU 472 H -0.14 0.55 -0.04 -0.55 8.37 8.20 2bdfB1 LEU 472 HA -0.14 0.05 0.27 -0.75 4.35 3.77 2bdfB1 LEU 472 HB2 -0.10 -0.00 0.09 -0.04 1.64 1.58 2bdfB1 LEU 472 HB3 -0.08 0.04 0.14 -0.04 1.64 1.70 2bdfB1 LEU 472 HG -0.09 0.01 -0.24 -0.04 1.64 1.27 2bdfB1 LEU 472 HD13 -0.15 -0.00 -0.00 -0.04 0.93 0.73 2bdfB1 LEU 472 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 2bdfB1 ASP 473 H -0.08 0.46 -0.25 -0.55 8.40 7.98 2bdfB1 ASP 473 HA -0.05 0.01 0.39 -0.75 4.63 4.23 2bdfB1 ASP 473 HB2 -0.05 0.12 0.16 -0.04 2.71 2.89 2bdfB1 ASP 473 HB3 -0.06 0.05 0.13 -0.04 2.70 2.78 2bdfB1 GLN 474 H -0.09 0.68 -0.06 -0.55 8.47 8.45 2bdfB1 GLN 474 HA -0.01 -0.02 0.42 -0.75 4.36 3.99 2bdfB1 GLN 474 HB2 -0.13 0.15 0.16 -0.04 2.15 2.29 2bdfB1 GLN 474 HB3 -0.07 -0.06 -0.07 -0.04 2.02 1.78 2bdfB1 GLN 474 HG2 -0.12 0.00 0.07 -0.04 2.40 2.31 2bdfB1 GLN 474 HG3 -0.27 -0.05 -0.04 -0.04 2.39 2.00 2bdfB1 GLN 474 HE21 -0.13 -0.01 -0.02 -0.04 6.97 6.77 2bdfB1 GLN 474 HE22 -0.53 0.01 -0.05 -0.04 7.69 7.08 2bdfB1 VAL 475 H -0.04 0.73 -0.06 -0.55 8.24 8.32 2bdfB1 VAL 475 HA 0.15 0.25 0.42 -0.75 4.13 4.20 2bdfB1 VAL 475 HB -0.06 0.06 0.06 -0.04 2.12 2.13 2bdfB1 VAL 475 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.95 2bdfB1 VAL 475 HG23 0.04 0.02 -0.03 -0.04 0.95 0.93 2bdfB1 GLU 476 H -0.01 0.42 -0.33 -0.55 8.60 8.13 2bdfB1 GLU 476 HA 0.01 0.01 0.45 -0.75 4.29 4.01 2bdfB1 GLU 476 HB2 -0.02 0.22 0.20 -0.04 2.09 2.45 2bdfB1 GLU 476 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 2bdfB1 GLU 476 HG2 -0.07 0.09 0.07 -0.04 2.34 2.39 2bdfB1 GLU 476 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.20 2bdfB1 ARG 477 H 0.04 0.34 -0.23 -0.55 8.46 8.05 2bdfB1 ARG 477 HA 0.04 0.06 0.61 -0.75 4.34 4.29 2bdfB1 ARG 477 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 2bdfB1 ARG 477 HB3 0.04 -0.07 0.19 -0.04 1.80 1.92 2bdfB1 ARG 477 HG2 0.01 -0.06 0.02 -0.04 1.67 1.61 2bdfB1 ARG 477 HG3 0.01 0.17 0.06 -0.04 1.67 1.87 2bdfB1 ARG 477 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2bdfB1 ARG 477 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2bdfB1 GLY 478 H 0.08 0.38 -0.70 -0.55 8.43 7.65 2bdfB1 GLY 478 HA2 0.10 0.04 0.27 -0.51 4.01 3.91 2bdfB1 GLY 478 HA3 0.07 0.01 0.41 -0.51 4.01 3.99 2bdfB1 TYR 479 H 0.19 0.36 -0.23 -0.55 8.29 8.06 2bdfB1 TYR 479 HA 0.04 -0.00 0.41 -0.75 4.56 4.26 2bdfB1 TYR 479 HB2 0.02 -0.03 -0.00 -0.04 3.06 3.01 2bdfB1 TYR 479 HB3 0.02 -0.02 -0.26 -0.04 2.98 2.68 2bdfB1 TYR 479 HD2 0.06 -0.03 -0.22 -0.04 7.15 6.93 2bdfB1 TYR 479 HE2 0.13 -0.06 -0.15 -0.04 6.85 6.73 2bdfB1 ARG 480 H -0.65 0.22 0.17 -0.55 8.46 7.65 2bdfB1 ARG 480 HA -0.34 0.11 0.62 -0.75 4.34 3.98 2bdfB1 ARG 480 HB2 -0.06 -0.05 0.00 -0.04 1.90 1.75 2bdfB1 ARG 480 HB3 0.09 0.01 0.02 -0.04 1.80 1.88 2bdfB1 ARG 480 HG2 -0.00 0.17 -0.41 -0.04 1.67 1.40 2bdfB1 ARG 480 HG3 0.09 -0.05 -0.06 -0.04 1.67 1.60 2bdfB1 ARG 480 HD2 -0.08 -0.09 0.02 -0.04 3.22 3.03 2bdfB1 ARG 480 HD3 -0.09 0.15 0.12 -0.04 3.22 3.35 2bdfB1 MET 481 H -0.61 0.10 0.05 -0.55 8.47 7.47 2bdfB1 MET 481 HA -0.22 0.05 0.46 -0.75 4.52 4.04 2bdfB1 MET 481 HB2 -0.29 -0.01 0.09 -0.04 2.15 1.90 2bdfB1 MET 481 HB3 -0.16 0.13 0.05 -0.04 2.03 2.02 2bdfB1 MET 481 HG2 -0.46 -0.01 0.06 -0.04 2.63 2.18 2bdfB1 MET 481 HG3 -1.11 0.01 0.05 -0.04 2.56 1.47 2bdfB1 MET 481 HE3 -0.85 0.04 0.03 -0.04 2.10 1.27 2bdfB1 PRO 482 HA -0.10 0.10 0.58 -0.51 4.44 4.52 2bdfB1 PRO 482 HB2 -0.09 0.03 0.06 -0.04 2.28 2.24 2bdfB1 PRO 482 HB3 -0.03 0.01 0.10 -0.04 2.02 2.05 2bdfB1 PRO 482 HG2 -0.05 0.06 -0.10 -0.04 2.03 1.90 2bdfB1 PRO 482 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 2bdfB1 PRO 482 HD2 -0.02 0.02 0.18 -0.04 3.68 3.82 2bdfB1 PRO 482 HD3 0.02 0.15 0.17 -0.04 3.65 3.94 2bdfB1 CYS 483 H -0.46 0.04 0.08 -0.55 8.50 7.61 2bdfB1 CYS 483 HA -0.64 0.09 0.43 -0.75 4.58 3.71 2bdfB1 CYS 483 HB2 -0.45 -0.07 0.10 -0.04 2.97 2.51 2bdfB1 CYS 483 HB3 -0.19 -0.05 0.10 -0.04 2.97 2.79 2bdfB1 PRO 484 HA -0.04 0.07 0.42 -0.51 4.44 4.38 2bdfB1 PRO 484 HB2 -0.01 0.01 0.02 -0.04 2.28 2.25 2bdfB1 PRO 484 HB3 -0.02 0.09 0.03 -0.04 2.02 2.09 2bdfB1 PRO 484 HG2 0.00 -0.03 0.03 -0.04 2.03 1.99 2bdfB1 PRO 484 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2bdfB1 PRO 484 HD2 -0.04 -0.02 0.15 -0.04 3.68 3.73 2bdfB1 PRO 484 HD3 -0.08 0.26 0.24 -0.04 3.65 4.03 2bdfB1 PRO 485 HA -0.00 0.01 0.46 -0.51 4.44 4.39 2bdfB1 PRO 485 HB2 0.00 0.05 0.03 -0.04 2.28 2.32 2bdfB1 PRO 485 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2bdfB1 PRO 485 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 2bdfB1 PRO 485 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2bdfB1 PRO 485 HD2 -0.01 0.14 0.20 -0.04 3.68 3.97 2bdfB1 PRO 485 HD3 -0.02 0.11 0.23 -0.04 3.65 3.93 2bdfB1 GLU 486 H 0.02 0.07 0.14 -0.55 8.60 8.29 2bdfB1 GLU 486 HA 0.06 -0.06 0.33 -0.75 4.29 3.87 2bdfB1 GLU 486 HB2 0.03 0.40 -0.24 -0.04 2.09 2.24 2bdfB1 GLU 486 HB3 0.07 -0.05 0.12 -0.04 1.99 2.09 2bdfB1 GLU 486 HG2 0.03 -0.08 -0.03 -0.04 2.34 2.22 2bdfB1 GLU 486 HG3 0.03 0.04 -0.10 -0.04 2.34 2.27 2bdfB1 CYS 487 H 0.02 0.47 -0.69 -0.55 8.50 7.75 2bdfB1 CYS 487 HA 0.06 0.10 0.76 -0.75 4.58 4.74 2bdfB1 CYS 487 HB2 0.01 0.07 -0.01 -0.04 2.97 3.01 2bdfB1 CYS 487 HB3 -0.00 0.17 0.06 -0.04 2.97 3.16 2bdfB1 PRO 488 HA 0.10 0.08 0.52 -0.51 4.44 4.64 2bdfB1 PRO 488 HB2 0.19 -0.18 0.03 -0.04 2.28 2.29 2bdfB1 PRO 488 HB3 0.14 0.05 0.09 -0.04 2.02 2.27 2bdfB1 PRO 488 HG2 0.18 0.04 0.07 -0.04 2.03 2.28 2bdfB1 PRO 488 HG3 0.23 0.11 0.05 -0.04 2.03 2.38 2bdfB1 PRO 488 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 2bdfB1 PRO 488 HD3 0.11 0.35 0.27 -0.04 3.65 4.35 2bdfB1 GLU 489 H 0.07 0.19 0.18 -0.55 8.60 8.49 2bdfB1 GLU 489 HA 0.10 0.13 0.42 -0.75 4.29 4.18 2bdfB1 GLU 489 HB2 0.06 -0.01 0.14 -0.04 2.09 2.24 2bdfB1 GLU 489 HB3 0.07 0.03 0.03 -0.04 1.99 2.08 2bdfB1 GLU 489 HG2 0.05 0.03 0.07 -0.04 2.34 2.46 2bdfB1 GLU 489 HG3 0.04 0.03 0.11 -0.04 2.34 2.48 2bdfB1 SER 490 H 0.10 0.10 -0.25 -0.55 8.46 7.86 2bdfB1 SER 490 HA 0.09 0.09 0.37 -0.75 4.49 4.29 2bdfB1 SER 490 HB2 0.19 0.06 -0.01 -0.04 3.95 4.14 2bdfB1 SER 490 HB3 0.07 0.04 0.04 -0.04 3.93 4.05 2bdfB1 LEU 491 H 0.15 0.29 -0.34 -0.55 8.37 7.93 2bdfB1 LEU 491 HA 0.09 0.09 0.59 -0.75 4.35 4.36 2bdfB1 LEU 491 HB2 -0.06 -0.05 0.05 -0.04 1.64 1.54 2bdfB1 LEU 491 HB3 0.00 0.14 0.05 -0.04 1.64 1.79 2bdfB1 LEU 491 HG -0.10 0.02 -0.11 -0.04 1.64 1.41 2bdfB1 LEU 491 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.70 2bdfB1 LEU 491 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.62 2bdfB1 HIS 492 H 0.11 0.39 -0.14 -0.55 8.41 8.23 2bdfB1 HIS 492 HA -0.14 0.08 0.39 -0.75 4.63 4.20 2bdfB1 HIS 492 HB2 -0.03 0.04 0.05 -0.04 3.26 3.28 2bdfB1 HIS 492 HB3 -0.03 0.08 0.13 -0.04 3.20 3.34 2bdfB1 HIS 492 HD2 -0.02 0.01 -0.09 -0.04 6.97 6.82 2bdfB1 HIS 492 HE1 -0.00 -0.00 -0.05 -0.04 7.75 7.65 2bdfB1 ASP 493 H -0.02 0.55 -0.16 -0.55 8.40 8.22 2bdfB1 ASP 493 HA -0.28 0.03 0.38 -0.75 4.63 4.01 2bdfB1 ASP 493 HB2 -0.03 0.09 0.09 -0.04 2.71 2.82 2bdfB1 ASP 493 HB3 -0.10 -0.02 -0.01 -0.04 2.70 2.54 2bdfB1 LEU 494 H -0.16 0.30 -0.45 -0.55 8.37 7.51 2bdfB1 LEU 494 HA -0.32 0.02 0.37 -0.75 4.35 3.66 2bdfB1 LEU 494 HB2 -0.34 0.06 0.13 -0.04 1.64 1.45 2bdfB1 LEU 494 HB3 -0.21 0.17 0.08 -0.04 1.64 1.64 2bdfB1 LEU 494 HG -0.27 -0.02 -0.05 -0.04 1.64 1.26 2bdfB1 LEU 494 HD13 -0.83 -0.01 -0.01 -0.04 0.93 0.04 2bdfB1 LEU 494 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 2bdfB1 MET 495 H -0.42 0.37 -0.28 -0.55 8.47 7.59 2bdfB1 MET 495 HA -0.86 -0.02 0.45 -0.75 4.52 3.34 2bdfB1 MET 495 HB2 -0.69 0.23 0.22 -0.04 2.15 1.88 2bdfB1 MET 495 HB3 -1.89 -0.01 -0.01 -0.04 2.03 0.08 2bdfB1 MET 495 HG2 -0.39 0.08 0.08 -0.04 2.63 2.35 2bdfB1 MET 495 HG3 -0.31 0.05 0.04 -0.04 2.56 2.30 2bdfB1 MET 495 HE3 -0.04 -0.02 -0.26 -0.04 2.10 1.73 2bdfB1 CYS 496 H -0.71 0.57 -0.07 -0.55 8.50 7.74 2bdfB1 CYS 496 HA -0.29 0.03 0.30 -0.75 4.58 3.87 2bdfB1 CYS 496 HB2 -0.34 0.09 0.09 -0.04 2.97 2.77 2bdfB1 CYS 496 HB3 -0.18 -0.04 -0.01 -0.04 2.97 2.70 2bdfB1 GLN 497 H -0.40 0.38 -0.43 -0.55 8.47 7.47 2bdfB1 GLN 497 HA -0.19 0.02 0.50 -0.75 4.36 3.94 2bdfB1 GLN 497 HB2 -0.29 0.13 0.18 -0.04 2.15 2.13 2bdfB1 GLN 497 HB3 -0.24 -0.05 0.03 -0.04 2.02 1.73 2bdfB1 GLN 497 HG2 -0.18 -0.02 0.04 -0.04 2.40 2.19 2bdfB1 GLN 497 HG3 -0.20 0.06 -0.00 -0.04 2.39 2.21 2bdfB1 GLN 497 HE21 -0.21 -0.07 -0.03 -0.04 6.97 6.62 2bdfB1 GLN 497 HE22 -0.27 0.02 0.01 -0.04 7.69 7.41 2bdfB1 CYS 498 H -0.52 0.47 -0.13 -0.55 8.50 7.77 2bdfB1 CYS 498 HA -0.20 -0.04 0.46 -0.75 4.58 4.05 2bdfB1 CYS 498 HB2 -0.83 0.18 0.25 -0.04 2.97 2.53 2bdfB1 CYS 498 HB3 -0.24 0.08 0.13 -0.04 2.97 2.89 2bdfB1 TRP 499 H -0.51 0.23 -0.57 -0.55 7.97 6.57 2bdfB1 TRP 499 HA -0.97 0.15 0.87 -0.75 4.62 3.92 2bdfB1 TRP 499 HB2 -0.51 0.01 0.04 -0.04 3.23 2.73 2bdfB1 TRP 499 HB3 -1.18 -0.04 0.12 -0.04 3.23 2.09 2bdfB1 TRP 499 HD1 -1.88 0.04 -0.19 -0.04 7.22 5.15 2bdfB1 TRP 499 HE1 -0.47 -0.04 -0.16 -0.04 10.20 9.49 2bdfB1 TRP 499 HE3 -0.31 0.01 -0.11 -0.04 7.59 7.14 2bdfB1 TRP 499 HZ2 -0.24 0.06 -0.35 -0.04 7.44 6.86 2bdfB1 TRP 499 HZ3 -0.12 0.16 -0.08 -0.04 7.13 7.05 2bdfB1 TRP 499 HH2 -0.15 0.00 -0.06 -0.04 7.19 6.94 2bdfB1 ARG 500 H -0.00 0.31 -0.45 -0.55 8.46 7.77 2bdfB1 ARG 500 HA 0.08 0.03 0.51 -0.75 4.34 4.20 2bdfB1 ARG 500 HB2 0.02 0.04 -0.10 -0.04 1.90 1.82 2bdfB1 ARG 500 HB3 0.03 -0.19 0.02 -0.04 1.80 1.62 2bdfB1 ARG 500 HG2 -0.04 0.10 0.03 -0.04 1.67 1.72 2bdfB1 ARG 500 HG3 -0.08 0.25 0.13 -0.04 1.67 1.92 2bdfB1 ARG 500 HD2 -0.03 -0.12 0.01 -0.04 3.22 3.03 2bdfB1 ARG 500 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2bdfB1 LYS 501 H 0.13 0.11 0.15 -0.55 8.42 8.26 2bdfB1 LYS 501 HA 0.29 0.13 0.42 -0.75 4.32 4.39 2bdfB1 LYS 501 HB2 0.11 -0.00 0.13 -0.04 1.87 2.06 2bdfB1 LYS 501 HB3 0.14 0.09 0.16 -0.04 1.79 2.14 2bdfB1 LYS 501 HG2 0.07 -0.08 0.06 -0.04 1.46 1.46 2bdfB1 LYS 501 HG3 0.06 -0.04 -0.18 -0.04 1.46 1.25 2bdfB1 LYS 501 HD2 0.06 0.06 0.04 -0.04 1.69 1.82 2bdfB1 LYS 501 HD3 0.04 -0.05 0.00 -0.04 1.68 1.64 2bdfB1 LYS 501 HE2 0.06 0.07 0.05 -0.04 2.99 3.13 2bdfB1 LYS 501 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2bdfB1 GLU 502 H 0.07 0.06 -0.23 -0.55 8.60 7.95 2bdfB1 GLU 502 HA 0.04 0.16 0.60 -0.75 4.29 4.34 2bdfB1 GLU 502 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2bdfB1 GLU 502 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.88 2bdfB1 GLU 502 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 2bdfB1 GLU 502 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 2bdfB1 PRO 503 HA 0.09 0.18 0.27 -0.51 4.44 4.47 2bdfB1 PRO 503 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 2bdfB1 PRO 503 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 2bdfB1 PRO 503 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2bdfB1 PRO 503 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 2bdfB1 PRO 503 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 2bdfB1 PRO 503 HD3 0.04 0.46 0.40 -0.04 3.65 4.50 2bdfB1 GLU 504 H 0.01 0.06 -0.29 -0.55 8.60 7.84 2bdfB1 GLU 504 HA -0.01 0.15 0.56 -0.75 4.29 4.23 2bdfB1 GLU 504 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 2bdfB1 GLU 504 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 2bdfB1 GLU 504 HG2 -0.00 -0.06 -0.03 -0.04 2.34 2.20 2bdfB1 GLU 504 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31 2bdfB1 GLU 505 H 0.00 0.50 -0.24 -0.55 8.60 8.31 2bdfB1 GLU 505 HA -0.05 0.04 0.54 -0.75 4.29 4.07 2bdfB1 GLU 505 HB2 -0.00 0.13 -0.03 -0.04 2.09 2.15 2bdfB1 GLU 505 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.96 2bdfB1 GLU 505 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 2bdfB1 GLU 505 HG3 -0.00 -0.09 -0.00 -0.04 2.34 2.21 2bdfB1 ARG 506 H -0.02 0.18 -0.34 -0.55 8.46 7.73 2bdfB1 ARG 506 HA -0.10 0.30 0.65 -0.75 4.34 4.44 2bdfB1 ARG 506 HB2 0.01 0.17 0.19 -0.04 1.90 2.23 2bdfB1 ARG 506 HB3 -0.06 -0.05 0.06 -0.04 1.80 1.71 2bdfB1 ARG 506 HG2 0.04 0.17 0.07 -0.04 1.67 1.91 2bdfB1 ARG 506 HG3 -0.01 0.14 0.04 -0.04 1.67 1.80 2bdfB1 ARG 506 HD2 0.27 0.23 -0.17 -0.04 3.22 3.52 2bdfB1 ARG 506 HD3 0.12 -0.09 -0.24 -0.04 3.22 2.97 2bdfB1 PRO 507 HA -0.22 0.04 0.45 -0.51 4.44 4.21 2bdfB1 PRO 507 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.18 2bdfB1 PRO 507 HB3 -0.46 0.02 0.07 -0.04 2.02 1.61 2bdfB1 PRO 507 HG2 -0.18 -0.01 -0.05 -0.04 2.03 1.75 2bdfB1 PRO 507 HG3 -0.19 0.03 -0.02 -0.04 2.03 1.81 2bdfB1 PRO 507 HD2 -0.18 0.22 -0.16 -0.04 3.68 3.51 2bdfB1 PRO 507 HD3 -0.22 0.16 0.08 -0.04 3.65 3.63 2bdfB1 THR 508 H -0.08 0.05 0.17 -0.55 8.28 7.87 2bdfB1 THR 508 HA -0.17 0.25 0.70 -0.75 4.39 4.42 2bdfB1 THR 508 HB 0.00 -0.11 0.16 -0.04 4.32 4.33 2bdfB1 THR 508 HG23 -0.03 0.06 0.05 -0.04 1.22 1.26 2bdfB1 PHE 509 H -0.07 0.23 0.15 -0.55 8.34 8.10 2bdfB1 PHE 509 HA -0.16 0.13 0.43 -0.75 4.62 4.27 2bdfB1 PHE 509 HB2 -0.05 0.01 0.01 -0.04 3.15 3.08 2bdfB1 PHE 509 HB3 -0.12 0.14 -0.04 -0.04 3.06 3.00 2bdfB1 PHE 509 HD2 -0.29 -0.01 -0.00 -0.04 7.28 6.94 2bdfB1 PHE 509 HE2 -0.31 0.02 -0.04 -0.04 7.38 7.00 2bdfB1 PHE 509 HZ 0.11 0.08 -0.52 -0.04 7.32 6.95 2bdfB1 GLU 510 H 0.08 0.08 -0.15 -0.55 8.60 8.05 2bdfB1 GLU 510 HA 0.06 0.13 0.49 -0.75 4.29 4.23 2bdfB1 GLU 510 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 2bdfB1 GLU 510 HB3 0.06 -0.04 0.07 -0.04 1.99 2.05 2bdfB1 GLU 510 HG2 0.05 -0.01 -0.13 -0.04 2.34 2.21 2bdfB1 GLU 510 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 2bdfB1 TYR 511 H 0.12 0.04 -0.31 -0.55 8.29 7.59 2bdfB1 TYR 511 HA 0.01 0.08 0.36 -0.75 4.56 4.26 2bdfB1 TYR 511 HB2 -0.04 -0.02 0.09 -0.04 3.06 3.05 2bdfB1 TYR 511 HB3 -0.09 0.12 0.13 -0.04 2.98 3.10 2bdfB1 TYR 511 HD2 -0.09 0.02 -0.12 -0.04 7.15 6.92 2bdfB1 TYR 511 HE2 -0.20 0.03 -0.05 -0.04 6.85 6.59 2bdfB1 LEU 512 H 0.04 0.47 -0.14 -0.55 8.37 8.20 2bdfB1 LEU 512 HA -0.08 0.06 0.43 -0.75 4.35 4.00 2bdfB1 LEU 512 HB2 -0.09 -0.01 0.11 -0.04 1.64 1.60 2bdfB1 LEU 512 HB3 -0.09 -0.00 -0.04 -0.04 1.64 1.46 2bdfB1 LEU 512 HG -0.04 0.06 -0.09 -0.04 1.64 1.53 2bdfB1 LEU 512 HD13 -0.43 -0.01 -0.17 -0.04 0.93 0.27 2bdfB1 LEU 512 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2bdfB1 GLN 513 H 0.01 0.59 -0.24 -0.55 8.47 8.28 2bdfB1 GLN 513 HA 0.03 0.02 0.29 -0.75 4.36 3.95 2bdfB1 GLN 513 HB2 0.02 0.09 -0.07 -0.04 2.15 2.15 2bdfB1 GLN 513 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 2bdfB1 GLN 513 HG2 0.03 -0.04 -0.18 -0.04 2.40 2.17 2bdfB1 GLN 513 HG3 0.04 0.12 0.04 -0.04 2.39 2.55 2bdfB1 GLN 513 HE21 0.07 -0.01 0.00 -0.04 6.97 6.99 2bdfB1 GLN 513 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 2bdfB1 ALA 514 H -0.03 0.45 -0.16 -0.55 8.40 8.12 2bdfB1 ALA 514 HA -0.01 0.01 0.33 -0.75 4.34 3.91 2bdfB1 ALA 514 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 2bdfB1 PHE 515 H -0.12 0.61 -0.18 -0.55 8.34 8.11 2bdfB1 PHE 515 HA -0.18 -0.02 0.39 -0.75 4.62 4.06 2bdfB1 PHE 515 HB2 -0.72 0.02 0.10 -0.04 3.15 2.50 2bdfB1 PHE 515 HB3 -0.29 0.11 0.16 -0.04 3.06 2.99 2bdfB1 PHE 515 HD2 -0.08 0.02 -0.14 -0.04 7.28 7.04 2bdfB1 PHE 515 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2bdfB1 PHE 515 HZ 0.14 0.05 -0.10 -0.04 7.32 7.38 2bdfB1 LEU 516 H 0.12 0.63 -0.17 -0.55 8.37 8.40 2bdfB1 LEU 516 HA -0.06 -0.01 0.50 -0.75 4.35 4.03 2bdfB1 LEU 516 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 2bdfB1 LEU 516 HB3 0.05 0.03 0.03 -0.04 1.64 1.70 2bdfB1 LEU 516 HG 0.31 0.02 0.00 -0.04 1.64 1.92 2bdfB1 LEU 516 HD13 0.28 -0.03 -0.21 -0.04 0.93 0.93 2bdfB1 LEU 516 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2bdfB1 GLU 517 H 0.01 0.66 0.03 -0.55 8.60 8.76 2bdfB1 GLU 517 HA 0.03 0.03 0.44 -0.75 4.29 4.04 2bdfB1 GLU 517 HB2 0.00 0.07 0.14 -0.04 2.09 2.27 2bdfB1 GLU 517 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 2bdfB1 GLU 517 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2bdfB1 GLU 517 HG3 0.03 0.10 0.10 -0.04 2.34 2.53 2bdfB1 ASP 518 H -0.07 0.49 -0.29 -0.55 8.40 7.97 2bdfB1 ASP 518 HA -0.03 0.14 0.72 -0.75 4.63 4.70 2bdfB1 ASP 518 HB2 -0.12 0.17 0.07 -0.04 2.71 2.79 2bdfB1 ASP 518 HB3 -0.10 -0.18 0.11 -0.04 2.70 2.49 2bdfB1 TYR 519 H -0.13 0.31 -0.34 -0.55 8.29 7.57 2bdfB1 TYR 519 HA -0.61 -0.05 0.36 -0.75 4.56 3.51 2bdfB1 TYR 519 HB2 -0.47 0.12 0.25 -0.04 3.06 2.92 2bdfB1 TYR 519 HB3 -0.63 0.02 0.09 -0.04 2.98 2.42 2bdfB1 TYR 519 HD2 -1.67 0.06 -0.08 -0.04 7.15 5.42 2bdfB1 TYR 519 HE2 -0.32 0.01 -0.13 -0.04 6.85 6.36 2bdfB1 PHE 520 H -0.01 0.21 -0.23 -0.55 8.34 7.75 2bdfB1 PHE 520 HA -0.23 0.12 0.59 -0.75 4.62 4.35 2bdfB1 PHE 520 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 2bdfB1 PHE 520 HB3 -0.01 0.08 0.16 -0.04 3.06 3.24 2bdfB1 PHE 520 HD2 -0.05 0.12 0.04 -0.04 7.28 7.35 2bdfB1 PHE 520 HE2 -0.58 0.01 -0.02 -0.04 7.38 6.76 2bdfB1 PHE 520 HZ -0.21 -0.05 -0.24 -0.04 7.32 6.78 2bdfB1 THR 521 H -0.09 0.47 -0.21 -0.55 8.28 7.90 2bdfB1 THR 521 HA -0.01 0.20 0.86 -0.75 4.39 4.69 2bdfB1 THR 521 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 2bdfB1 THR 521 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2bdfB1 SER 522 H -0.13 0.37 0.11 -0.55 8.46 8.26 2bdfB1 SER 522 HA -0.09 0.11 0.47 -0.75 4.49 4.24 2bdfB1 SER 522 HB2 -0.18 0.02 -0.04 -0.04 3.95 3.71 2bdfB1 SER 522 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.80 2bdfB1 THR 523 H -0.40 0.26 -0.07 -0.55 8.28 7.53 2bdfB1 THR 523 HA -0.20 0.20 0.99 -0.75 4.39 4.63 2bdfB1 THR 523 HB -1.05 0.05 0.09 -0.04 4.32 3.37 2bdfB1 THR 523 HG23 -0.08 -0.02 -0.06 -0.04 1.22 1.02 2bdfB1 GLU 524 H -0.63 0.67 0.08 -0.55 8.60 8.17 2bdfB1 GLU 524 HA -0.15 0.16 0.88 -0.75 4.29 4.43 2bdfB1 GLU 524 HB2 -0.64 0.05 0.10 -0.04 2.09 1.56 2bdfB1 GLU 524 HB3 0.00 -0.07 0.12 -0.04 1.99 1.99 2bdfB1 GLU 524 HG2 -0.76 -0.02 -0.23 -0.04 2.34 1.28 2bdfB1 GLU 524 HG3 -0.16 -0.03 -0.03 -0.04 2.34 2.08 2bdfB1 PRO 525 HA 0.03 0.38 0.50 -0.51 4.44 4.84 2bdfB1 PRO 525 HB2 -0.00 -0.05 -0.01 -0.04 2.28 2.17 2bdfB1 PRO 525 HB3 -0.01 0.08 0.13 -0.04 2.02 2.17 2bdfB1 PRO 525 HG2 -0.03 -0.03 -0.02 -0.04 2.03 1.91 2bdfB1 PRO 525 HG3 -0.06 0.37 -0.12 -0.04 2.03 2.18 2bdfB1 PRO 525 HD2 -0.03 -0.07 0.04 -0.04 3.68 3.58 2bdfB1 PRO 525 HD3 -0.10 0.29 -0.61 -0.04 3.65 3.18 2bdfB1 GLN 526 H 0.02 0.10 -0.17 -0.55 8.47 7.88 2bdfB1 GLN 526 HA 0.03 0.13 0.35 -0.75 4.36 4.11 2bdfB1 GLN 526 HB2 0.04 -0.02 -0.08 -0.04 2.15 2.04 2bdfB1 GLN 526 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2bdfB1 GLN 526 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2bdfB1 GLN 526 HG3 0.01 -0.01 0.00 -0.04 2.39 2.36 2bdfB1 GLN 526 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2bdfB1 GLN 526 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2bdfB1 TYR 527 H 0.21 0.25 -0.70 -0.55 8.29 7.51 2bdfB1 TYR 527 HA 0.06 -0.09 0.36 -0.75 4.56 4.15 2bdfB1 TYR 527 HB2 0.20 0.01 0.11 -0.04 3.06 3.35 2bdfB1 TYR 527 HB3 0.19 0.07 0.12 -0.04 2.98 3.32 2bdfB1 TYR 527 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.07 2bdfB1 TYR 527 HE2 0.03 -0.03 0.01 -0.04 6.85 6.82 2bdfB1 GLN 528 H -0.35 0.11 0.15 -0.55 8.47 7.83 2bdfB1 GLN 528 HA -0.20 0.20 0.57 -0.75 4.36 4.18