============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 9 1.000 -12.524 19.194 -17.972 -99.200 -91.000 PHE 19 1.000 -16.432 21.458 -20.646 -99.200 -91.000 TYR 21 0.840 -27.162 25.495 -19.180 -99.200 -91.000 HIS 27 0.900 -22.259 16.037 -23.864 -99.200 -91.000 HIS 29 0.900 -24.968 10.460 -22.131 -99.200 -91.000 PHE 31 1.000 -20.864 14.827 -16.311 -99.200 -91.000 TRP 38 1.040 -12.208 23.345 -7.946 -99.200 -91.000 TRP6 38 1.020 -10.030 22.800 -7.216 -99.200 -91.000 HIS 39 0.900 -10.382 30.799 -6.458 -99.200 -91.000 TRP 40 1.040 -5.170 24.969 -6.739 -99.200 -91.000 TRP6 40 1.020 -5.606 23.363 -5.052 -99.200 -91.000 HIS 47 0.900 -3.822 26.476 -11.527 -99.200 -91.000 HIS 49 0.900 -4.767 28.939 -15.779 -99.200 -91.000 TYR 56 0.840 -14.904 11.230 -16.186 -99.200 -91.000 HIS 57 0.900 -20.823 6.489 -13.006 -99.200 -91.000 PHE 65 1.000 -16.386 13.928 -20.332 -99.200 -91.000 HIS 77 0.900 -8.064 17.673 -21.631 -99.200 -91.000 PHE 81 1.000 -6.381 7.056 -11.652 -99.200 -91.000 HIS 85 0.900 -10.961 7.865 1.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aybB1 SER 281 HA 0.01 0.00 0.15 -0.75 4.49 3.89 2aybB1 SER 281 HB2 -0.02 -0.23 0.14 -0.04 3.95 3.81 2aybB1 SER 281 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 2aybB1 SER 282 H 0.02 0.11 0.05 -0.55 8.46 8.09 2aybB1 SER 282 HA 0.05 0.25 0.81 -0.75 4.49 4.86 2aybB1 SER 282 HB2 0.08 -0.11 0.26 -0.04 3.95 4.15 2aybB1 SER 282 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 2aybB1 ALA 283 H 0.06 0.25 -0.51 -0.55 8.40 7.65 2aybB1 ALA 283 HA 0.14 0.12 0.66 -0.75 4.34 4.50 2aybB1 ALA 283 HB3 0.07 0.00 -0.07 -0.04 1.41 1.37 2aybB1 THR 284 H 0.15 0.79 0.25 -0.55 8.28 8.91 2aybB1 THR 284 HA 0.14 0.22 0.80 -0.75 4.39 4.79 2aybB1 THR 284 HB 0.08 -0.04 0.04 -0.04 4.32 4.36 2aybB1 THR 284 HG23 0.05 0.06 -0.10 -0.04 1.22 1.19 2aybB1 PRO 285 HA -0.57 0.23 0.63 -0.51 4.44 4.22 2aybB1 PRO 285 HB2 -0.18 0.01 -0.04 -0.04 2.28 2.03 2aybB1 PRO 285 HB3 -0.15 0.02 0.08 -0.04 2.02 1.93 2aybB1 PRO 285 HG2 0.10 -0.05 -0.20 -0.04 2.03 1.84 2aybB1 PRO 285 HG3 0.09 -0.14 -0.20 -0.04 2.03 1.74 2aybB1 PRO 285 HD2 0.12 0.20 0.17 -0.04 3.68 4.12 2aybB1 PRO 285 HD3 0.19 0.35 0.21 -0.04 3.65 4.36 2aybB1 ILE 286 H -0.26 0.51 0.26 -0.55 8.25 8.21 2aybB1 ILE 286 HA 0.27 0.22 0.96 -0.75 4.18 4.87 2aybB1 ILE 286 HB 0.06 0.05 -0.04 -0.04 1.89 1.93 2aybB1 ILE 286 HG12 -0.01 0.02 -0.33 -0.04 1.49 1.13 2aybB1 ILE 286 HG13 -0.02 -0.07 -0.42 -0.04 1.21 0.66 2aybB1 ILE 286 HG23 0.04 -0.00 -0.37 -0.04 0.93 0.55 2aybB1 ILE 286 HD13 0.07 -0.00 -0.29 -0.04 0.88 0.62 2aybB1 VAL 287 H 0.15 0.59 0.32 -0.55 8.24 8.76 2aybB1 VAL 287 HA -0.12 0.28 1.14 -0.75 4.13 4.68 2aybB1 VAL 287 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 2aybB1 VAL 287 HG13 -0.60 0.04 -0.13 -0.04 0.97 0.23 2aybB1 VAL 287 HG23 -0.18 -0.01 -0.18 -0.04 0.95 0.53 2aybB1 GLN 288 H -0.17 0.53 0.31 -0.55 8.47 8.59 2aybB1 GLN 288 HA 0.08 0.18 0.95 -0.75 4.36 4.82 2aybB1 GLN 288 HB2 0.08 -0.03 -0.08 -0.04 2.15 2.07 2aybB1 GLN 288 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 2aybB1 GLN 288 HG2 0.03 0.05 -0.24 -0.04 2.40 2.19 2aybB1 GLN 288 HG3 0.20 -0.03 -0.12 -0.04 2.39 2.40 2aybB1 GLN 288 HE21 0.38 -0.00 -0.11 -0.04 6.97 7.19 2aybB1 GLN 288 HE22 0.29 -0.01 -0.14 -0.04 7.69 7.79 2aybB1 PHE 289 H 0.24 0.50 0.24 -0.55 8.34 8.78 2aybB1 PHE 289 HA 0.03 0.33 1.17 -0.75 4.62 5.40 2aybB1 PHE 289 HB2 0.08 -0.07 0.18 -0.04 3.15 3.29 2aybB1 PHE 289 HB3 0.05 0.04 -0.04 -0.04 3.06 3.06 2aybB1 PHE 289 HD2 0.04 0.17 -0.15 -0.04 7.28 7.30 2aybB1 PHE 289 HE2 -0.03 0.00 -0.16 -0.04 7.38 7.15 2aybB1 PHE 289 HZ 0.05 0.00 -0.16 -0.04 7.32 7.17 2aybB1 GLN 290 H -0.02 0.56 0.31 -0.55 8.47 8.78 2aybB1 GLN 290 HA -0.10 0.50 0.99 -0.75 4.36 5.00 2aybB1 GLN 290 HB2 -0.35 -0.04 -0.01 -0.04 2.15 1.71 2aybB1 GLN 290 HB3 -0.23 -0.06 0.11 -0.04 2.02 1.80 2aybB1 GLN 290 HG2 -0.10 0.03 -0.08 -0.04 2.40 2.21 2aybB1 GLN 290 HG3 -0.16 -0.01 -0.08 -0.04 2.39 2.10 2aybB1 GLN 290 HE21 0.10 -0.02 -0.13 -0.04 6.97 6.88 2aybB1 GLN 290 HE22 -0.03 0.03 -0.18 -0.04 7.69 7.47 2aybB1 GLY 291 H -0.09 0.18 0.29 -0.55 8.43 8.26 2aybB1 GLY 291 HA2 -0.21 0.02 0.39 -0.51 4.01 3.70 2aybB1 GLY 291 HA3 -0.10 0.25 0.82 -0.51 4.01 4.47 2aybB1 GLU 292 H -0.04 0.21 0.18 -0.55 8.60 8.40 2aybB1 GLU 292 HA 0.01 0.06 0.44 -0.75 4.29 4.04 2aybB1 GLU 292 HB2 -0.02 0.11 0.20 -0.04 2.09 2.34 2aybB1 GLU 292 HB3 -0.01 -0.12 0.10 -0.04 1.99 1.91 2aybB1 GLU 292 HG2 0.00 0.07 0.12 -0.04 2.34 2.49 2aybB1 GLU 292 HG3 -0.01 0.08 0.06 -0.04 2.34 2.44 2aybB1 SER 293 H 0.01 0.17 0.22 -0.55 8.46 8.31 2aybB1 SER 293 HA 0.01 0.16 0.26 -0.75 4.49 4.17 2aybB1 SER 293 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 2aybB1 SER 293 HB3 0.02 0.05 0.17 -0.04 3.93 4.13 2aybB1 ASN 294 H 0.01 0.07 -0.08 -0.55 8.53 7.99 2aybB1 ASN 294 HA 0.01 0.12 0.40 -0.75 4.76 4.54 2aybB1 ASN 294 HB2 0.00 0.02 0.09 -0.04 2.88 2.96 2aybB1 ASN 294 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.79 2aybB1 ASN 294 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 2aybB1 ASN 294 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2aybB1 CYS 295 H -0.00 0.07 -0.30 -0.55 8.50 7.72 2aybB1 CYS 295 HA -0.00 0.03 0.28 -0.75 4.58 4.13 2aybB1 CYS 295 HB2 -0.02 0.14 0.00 -0.04 2.97 3.05 2aybB1 CYS 295 HB3 -0.04 0.03 -0.08 -0.04 2.97 2.84 2aybB1 LEU 296 H 0.02 0.40 -0.34 -0.55 8.37 7.90 2aybB1 LEU 296 HA 0.13 0.03 0.14 -0.75 4.35 3.90 2aybB1 LEU 296 HB2 0.04 0.08 -0.04 -0.04 1.64 1.68 2aybB1 LEU 296 HB3 0.07 0.00 -0.17 -0.04 1.64 1.50 2aybB1 LEU 296 HG 0.01 0.11 -0.24 -0.04 1.64 1.48 2aybB1 LEU 296 HD13 -0.00 0.00 -0.46 -0.04 0.93 0.43 2aybB1 LEU 296 HD23 0.06 0.01 -0.36 -0.04 0.89 0.56 2aybB1 LYS 297 H 0.04 0.46 -0.23 -0.55 8.42 8.13 2aybB1 LYS 297 HA 0.05 -0.01 0.33 -0.75 4.32 3.93 2aybB1 LYS 297 HB2 0.03 0.02 0.16 -0.04 1.87 2.05 2aybB1 LYS 297 HB3 0.03 0.16 0.20 -0.04 1.79 2.13 2aybB1 LYS 297 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 2aybB1 LYS 297 HG3 0.03 -0.03 0.03 -0.04 1.46 1.46 2aybB1 LYS 297 HD2 0.02 0.02 -0.27 -0.04 1.69 1.42 2aybB1 LYS 297 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 2aybB1 LYS 297 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2aybB1 LYS 297 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2aybB1 CYS 298 H 0.04 0.44 -0.18 -0.55 8.50 8.25 2aybB1 CYS 298 HA 0.06 -0.02 0.29 -0.75 4.58 4.15 2aybB1 CYS 298 HB2 0.03 0.06 0.11 -0.04 2.97 3.13 2aybB1 CYS 298 HB3 -0.02 -0.03 0.05 -0.04 2.97 2.93 2aybB1 PHE 299 H 0.16 0.67 0.05 -0.55 8.34 8.67 2aybB1 PHE 299 HA -0.07 -0.03 0.42 -0.75 4.62 4.18 2aybB1 PHE 299 HB2 -0.10 -0.03 0.02 -0.04 3.15 2.99 2aybB1 PHE 299 HB3 -0.13 0.12 0.06 -0.04 3.06 3.06 2aybB1 PHE 299 HD2 -0.28 -0.02 -0.05 -0.04 7.28 6.89 2aybB1 PHE 299 HE2 -1.01 0.01 -0.14 -0.04 7.38 6.20 2aybB1 PHE 299 HZ -0.24 0.02 -0.15 -0.04 7.32 6.90 2aybB1 ARG 300 H 0.00 0.71 -0.42 -0.55 8.46 8.20 2aybB1 ARG 300 HA -0.35 -0.02 0.32 -0.75 4.34 3.53 2aybB1 ARG 300 HB2 -0.06 0.02 0.04 -0.04 1.90 1.86 2aybB1 ARG 300 HB3 0.01 0.14 0.20 -0.04 1.80 2.10 2aybB1 ARG 300 HG2 -0.03 -0.07 -0.16 -0.04 1.67 1.37 2aybB1 ARG 300 HG3 -0.11 -0.06 -0.02 -0.04 1.67 1.44 2aybB1 ARG 300 HD2 0.01 -0.03 -0.18 -0.04 3.22 2.97 2aybB1 ARG 300 HD3 -0.00 0.16 -0.02 -0.04 3.22 3.32 2aybB1 TYR 301 H 0.13 0.52 0.14 -0.55 8.29 8.53 2aybB1 TYR 301 HA -0.02 -0.04 0.42 -0.75 4.56 4.18 2aybB1 TYR 301 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 2aybB1 TYR 301 HB3 -0.00 0.09 0.20 -0.04 2.98 3.23 2aybB1 TYR 301 HD2 0.01 0.03 -0.25 -0.04 7.15 6.89 2aybB1 TYR 301 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2aybB1 ARG 302 H 0.16 0.83 -0.08 -0.55 8.46 8.81 2aybB1 ARG 302 HA 0.16 -0.04 0.42 -0.75 4.34 4.12 2aybB1 ARG 302 HB2 0.08 0.11 0.12 -0.04 1.90 2.17 2aybB1 ARG 302 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 2aybB1 ARG 302 HG2 0.09 0.00 -0.02 -0.04 1.67 1.70 2aybB1 ARG 302 HG3 0.11 -0.03 0.02 -0.04 1.67 1.72 2aybB1 ARG 302 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.18 2aybB1 ARG 302 HD3 0.13 -0.00 -0.06 -0.04 3.22 3.24 2aybB1 LEU 303 H -0.23 0.59 -0.20 -0.55 8.37 7.98 2aybB1 LEU 303 HA -0.18 -0.01 0.25 -0.75 4.35 3.65 2aybB1 LEU 303 HB2 -0.50 0.16 0.19 -0.04 1.64 1.44 2aybB1 LEU 303 HB3 -0.45 -0.07 -0.14 -0.04 1.64 0.95 2aybB1 LEU 303 HG -0.73 -0.02 -0.08 -0.04 1.64 0.77 2aybB1 LEU 303 HD13 -1.30 0.00 -0.15 -0.04 0.93 -0.55 2aybB1 LEU 303 HD23 -0.55 -0.02 -0.11 -0.04 0.89 0.17 2aybB1 ASN 304 H -0.05 0.64 -0.03 -0.55 8.53 8.54 2aybB1 ASN 304 HA 0.13 0.01 0.43 -0.75 4.76 4.58 2aybB1 ASN 304 HB2 -0.12 0.09 0.13 -0.04 2.88 2.94 2aybB1 ASN 304 HB3 -0.08 -0.04 -0.01 -0.04 2.79 2.62 2aybB1 ASN 304 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 2aybB1 ASN 304 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.60 2aybB1 ASP 304 H -0.09 0.52 -0.21 -0.55 8.40 8.08 2aybB1 ASP 304 HA -0.09 0.00 0.37 -0.75 4.63 4.16 2aybB1 ASP 304 HB2 -0.32 0.03 0.11 -0.04 2.71 2.50 2aybB1 ASP 304 HB3 0.01 0.09 0.13 -0.04 2.70 2.89 2aybB1 LYS 305 H 0.13 0.34 -0.23 -0.55 8.42 8.11 2aybB1 LYS 305 HA 0.01 0.21 1.03 -0.75 4.32 4.82 2aybB1 LYS 305 HB2 0.35 0.11 0.02 -0.04 1.87 2.31 2aybB1 LYS 305 HB3 -0.08 -0.05 0.12 -0.04 1.79 1.74 2aybB1 LYS 305 HG2 0.08 -0.08 -0.34 -0.04 1.46 1.08 2aybB1 LYS 305 HG3 0.11 -0.03 -0.04 -0.04 1.46 1.46 2aybB1 LYS 305 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2aybB1 LYS 305 HD3 0.02 0.09 -0.06 -0.04 1.68 1.69 2aybB1 LYS 305 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 2aybB1 LYS 305 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2aybB1 HIS 306 H 0.17 0.33 0.02 -0.55 8.41 8.38 2aybB1 HIS 306 HA -0.14 0.12 0.87 -0.75 4.63 4.73 2aybB1 HIS 306 HB2 0.02 0.17 0.06 -0.04 3.26 3.47 2aybB1 HIS 306 HB3 -0.14 -0.09 0.11 -0.04 3.20 3.04 2aybB1 HIS 306 HD2 -0.25 -0.03 -0.06 -0.04 6.97 6.58 2aybB1 HIS 306 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.59 2aybB1 ARG 307 H 0.10 0.17 0.04 -0.55 8.46 8.23 2aybB1 ARG 307 HA -0.35 0.07 0.27 -0.75 4.34 3.58 2aybB1 ARG 307 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.82 2aybB1 ARG 307 HB3 -0.10 0.03 0.12 -0.04 1.80 1.81 2aybB1 ARG 307 HG2 0.05 0.08 0.07 -0.04 1.67 1.82 2aybB1 ARG 307 HG3 0.09 -0.09 -0.01 -0.04 1.67 1.61 2aybB1 ARG 307 HD2 -0.02 0.09 0.09 -0.04 3.22 3.33 2aybB1 ARG 307 HD3 -0.00 0.03 0.02 -0.04 3.22 3.22 2aybB1 HIS 308 H 0.19 0.01 -0.45 -0.55 8.41 7.62 2aybB1 HIS 308 HA -0.02 0.10 0.43 -0.75 4.63 4.39 2aybB1 HIS 308 HB2 0.02 -0.01 0.03 -0.04 3.26 3.25 2aybB1 HIS 308 HB3 -0.02 -0.03 0.04 -0.04 3.20 3.15 2aybB1 HIS 308 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.82 2aybB1 HIS 308 HE1 -0.18 0.30 0.09 -0.04 7.75 7.92 2aybB1 LEU 309 H -0.41 0.49 -0.10 -0.55 8.37 7.81 2aybB1 LEU 309 HA 0.12 0.01 0.40 -0.75 4.35 4.13 2aybB1 LEU 309 HB2 -0.04 0.13 0.15 -0.04 1.64 1.83 2aybB1 LEU 309 HB3 0.12 -0.05 0.11 -0.04 1.64 1.79 2aybB1 LEU 309 HG -0.40 -0.09 -0.03 -0.04 1.64 1.08 2aybB1 LEU 309 HD13 -0.08 0.01 0.03 -0.04 0.93 0.84 2aybB1 LEU 309 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2aybB1 PHE 310 H 0.05 0.31 -0.38 -0.55 8.34 7.77 2aybB1 PHE 310 HA 0.00 0.01 0.63 -0.75 4.62 4.51 2aybB1 PHE 310 HB2 -0.61 0.03 0.14 -0.04 3.15 2.66 2aybB1 PHE 310 HB3 0.11 0.01 -0.18 -0.04 3.06 2.96 2aybB1 PHE 310 HD2 -0.04 -0.06 -0.29 -0.04 7.28 6.85 2aybB1 PHE 310 HE2 -0.06 -0.03 -0.43 -0.04 7.38 6.81 2aybB1 PHE 310 HZ -0.08 -0.05 -0.36 -0.04 7.32 6.79 2aybB1 ASP 311 H -0.14 0.39 0.15 -0.55 8.40 8.26 2aybB1 ASP 311 HA -0.33 0.26 0.95 -0.75 4.63 4.76 2aybB1 ASP 311 HB2 -0.80 -0.10 -0.29 -0.04 2.71 1.48 2aybB1 ASP 311 HB3 -0.31 -0.11 -0.28 -0.04 2.70 1.97 2aybB1 LEU 312 H -0.12 0.09 0.14 -0.55 8.37 7.93 2aybB1 LEU 312 HA -0.02 0.26 0.97 -0.75 4.35 4.81 2aybB1 LEU 312 HB2 -0.04 -0.10 0.04 -0.04 1.64 1.50 2aybB1 LEU 312 HB3 -0.02 0.07 -0.03 -0.04 1.64 1.61 2aybB1 LEU 312 HG -0.06 -0.05 -0.19 -0.04 1.64 1.29 2aybB1 LEU 312 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 2aybB1 LEU 312 HD23 -0.03 0.06 -0.03 -0.04 0.89 0.84 2aybB1 ILE 313 H 0.07 0.27 0.17 -0.55 8.25 8.21 2aybB1 ILE 313 HA 0.02 0.23 1.04 -0.75 4.18 4.70 2aybB1 ILE 313 HB 0.24 -0.02 -0.13 -0.04 1.89 1.94 2aybB1 ILE 313 HG12 -0.06 0.12 -0.04 -0.04 1.49 1.47 2aybB1 ILE 313 HG13 -0.12 0.07 0.10 -0.04 1.21 1.22 2aybB1 ILE 313 HG23 0.09 -0.00 -0.04 -0.04 0.93 0.94 2aybB1 ILE 313 HD13 -0.42 -0.01 -0.07 -0.04 0.88 0.33 2aybB1 SER 314 H 0.05 0.71 0.31 -0.55 8.46 8.98 2aybB1 SER 314 HA 0.01 0.06 0.72 -0.75 4.49 4.53 2aybB1 SER 314 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 2aybB1 SER 314 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 2aybB1 SER 315 H 0.03 0.04 0.16 -0.55 8.46 8.14 2aybB1 SER 315 HA 0.06 0.11 0.57 -0.75 4.49 4.48 2aybB1 SER 315 HB2 0.06 -0.03 0.13 -0.04 3.95 4.06 2aybB1 SER 315 HB3 0.03 0.03 0.13 -0.04 3.93 4.07 2aybB1 THR 316 H 0.09 0.09 0.12 -0.55 8.28 8.03 2aybB1 THR 316 HA 0.16 0.44 0.97 -0.75 4.39 5.20 2aybB1 THR 316 HB 0.06 0.02 -0.07 -0.04 4.32 4.30 2aybB1 THR 316 HG23 0.06 -0.01 0.11 -0.04 1.22 1.34 2aybB1 TRP 317 H 0.16 0.50 0.33 -0.55 7.97 8.41 2aybB1 TRP 317 HA -0.12 0.21 0.91 -0.75 4.62 4.87 2aybB1 TRP 317 HB2 -0.30 -0.05 0.17 -0.04 3.23 3.01 2aybB1 TRP 317 HB3 -0.16 -0.02 -0.06 -0.04 3.23 2.95 2aybB1 TRP 317 HD1 -0.07 0.34 0.14 -0.04 7.22 7.59 2aybB1 TRP 317 HE1 -0.05 -0.26 -0.14 -0.04 10.20 9.71 2aybB1 TRP 317 HE3 -0.67 0.11 -0.12 -0.04 7.59 6.87 2aybB1 TRP 317 HZ2 -0.08 -0.02 -0.15 -0.04 7.44 7.15 2aybB1 TRP 317 HZ3 -2.65 -0.02 -0.15 -0.04 7.13 4.26 2aybB1 TRP 317 HH2 -0.30 -0.00 -0.12 -0.04 7.19 6.73 2aybB1 HIS 318 H -0.10 0.33 0.23 -0.55 8.41 8.32 2aybB1 HIS 318 HA -0.54 0.10 0.42 -0.75 4.63 3.85 2aybB1 HIS 318 HB2 -0.04 0.07 0.08 -0.04 3.26 3.34 2aybB1 HIS 318 HB3 -0.10 0.11 -0.08 -0.04 3.20 3.09 2aybB1 HIS 318 HD2 0.02 0.03 -0.20 -0.04 6.97 6.77 2aybB1 HIS 318 HE1 0.05 0.00 -0.11 -0.04 7.75 7.66 2aybB1 TRP 319 H 0.21 0.23 0.08 -0.55 7.97 7.95 2aybB1 TRP 319 HA 0.17 0.05 0.54 -0.75 4.62 4.62 2aybB1 TRP 319 HB2 -0.08 0.04 0.12 -0.04 3.23 3.27 2aybB1 TRP 319 HB3 0.00 -0.01 -0.01 -0.04 3.23 3.17 2aybB1 TRP 319 HD1 -0.56 -0.03 -0.04 -0.04 7.22 6.55 2aybB1 TRP 319 HE1 0.01 0.02 -0.08 -0.04 10.20 10.10 2aybB1 TRP 319 HE3 0.14 -0.06 0.03 -0.04 7.59 7.66 2aybB1 TRP 319 HZ2 0.33 0.01 -0.07 -0.04 7.44 7.67 2aybB1 TRP 319 HZ3 0.11 0.00 -0.02 -0.04 7.13 7.19 2aybB1 TRP 319 HH2 0.17 0.01 -0.04 -0.04 7.19 7.29 2aybB1 ALA 320 H 0.36 0.06 0.20 -0.55 8.40 8.47 2aybB1 ALA 320 HA 0.29 0.20 0.29 -0.75 4.34 4.36 2aybB1 ALA 320 HB3 0.12 0.00 0.06 -0.04 1.41 1.55 2aybB1 SER 321 H 0.18 -0.03 0.00 -0.55 8.46 8.06 2aybB1 SER 321 HA 0.07 0.20 0.65 -0.75 4.49 4.66 2aybB1 SER 321 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 2aybB1 SER 321 HB3 0.06 0.03 0.10 -0.04 3.93 4.08 2aybB1 PRO 322 HA 0.02 0.21 0.74 -0.51 4.44 4.90 2aybB1 PRO 322 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2aybB1 PRO 322 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2aybB1 PRO 322 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2aybB1 PRO 322 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2aybB1 PRO 322 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2aybB1 PRO 322 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 2aybB1 LYS 323 H 0.00 -0.00 -0.32 -0.55 8.42 7.54 2aybB1 LYS 323 HA -0.04 0.18 0.48 -0.75 4.32 4.18 2aybB1 LYS 323 HB2 -0.03 -0.07 0.01 -0.04 1.87 1.74 2aybB1 LYS 323 HB3 -0.06 0.03 0.10 -0.04 1.79 1.81 2aybB1 LYS 323 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 2aybB1 LYS 323 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.30 2aybB1 LYS 323 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 2aybB1 LYS 323 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 2aybB1 LYS 323 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 2aybB1 LYS 323 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2aybB1 ALA 324 H -0.01 0.15 -0.87 -0.55 8.40 7.12 2aybB1 ALA 324 HA -0.12 -0.09 0.28 -0.75 4.34 3.65 2aybB1 ALA 324 HB3 0.01 0.09 0.01 -0.04 1.41 1.47 2aybB1 PRO 325 HA -0.11 0.15 0.65 -0.51 4.44 4.62 2aybB1 PRO 325 HB2 -0.09 -0.01 -0.01 -0.04 2.28 2.13 2aybB1 PRO 325 HB3 -0.19 0.04 0.11 -0.04 2.02 1.94 2aybB1 PRO 325 HG2 -0.59 -0.06 0.06 -0.04 2.03 1.40 2aybB1 PRO 325 HG3 -0.59 0.03 0.06 -0.04 2.03 1.48 2aybB1 PRO 325 HD2 -0.56 0.01 0.17 -0.04 3.68 3.26 2aybB1 PRO 325 HD3 -0.53 0.15 0.13 -0.04 3.65 3.36 2aybB1 HIS 326 H -0.47 0.03 -0.12 -0.55 8.41 7.31 2aybB1 HIS 326 HA -0.09 0.28 0.62 -0.75 4.63 4.68 2aybB1 HIS 326 HB2 -0.38 -0.20 0.25 -0.04 3.26 2.90 2aybB1 HIS 326 HB3 -0.04 0.13 0.01 -0.04 3.20 3.25 2aybB1 HIS 326 HD2 0.09 0.05 -0.11 -0.04 6.97 6.96 2aybB1 HIS 326 HE1 0.06 0.11 -0.12 -0.04 7.75 7.75 2aybB1 LYS 327 H 0.05 -0.34 0.26 -0.55 8.42 7.83 2aybB1 LYS 327 HA -0.00 0.23 0.80 -0.75 4.32 4.58 2aybB1 LYS 327 HB2 -0.23 -0.06 -0.08 -0.04 1.87 1.46 2aybB1 LYS 327 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.64 2aybB1 LYS 327 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.37 2aybB1 LYS 327 HG3 -0.05 0.13 -0.51 -0.04 1.46 0.99 2aybB1 LYS 327 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.49 2aybB1 LYS 327 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 2aybB1 LYS 327 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2aybB1 LYS 327 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 2aybB1 HIS 328 H -0.09 -0.34 0.22 -0.55 8.41 7.66 2aybB1 HIS 328 HA -0.01 0.04 0.45 -0.75 4.63 4.35 2aybB1 HIS 328 HB2 -0.27 0.04 0.11 -0.04 3.26 3.10 2aybB1 HIS 328 HB3 -0.12 -0.22 0.29 -0.04 3.20 3.11 2aybB1 HIS 328 HD2 -0.54 0.04 0.04 -0.04 6.97 6.46 2aybB1 HIS 328 HE1 -0.03 0.05 -0.01 -0.04 7.75 7.71 2aybB1 ALA 329 H 0.06 0.23 0.25 -0.55 8.40 8.39 2aybB1 ALA 329 HA -0.03 0.26 0.90 -0.75 4.34 4.72 2aybB1 ALA 329 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2aybB1 ILE 330 H -0.32 0.56 0.27 -0.55 8.25 8.21 2aybB1 ILE 330 HA -0.21 0.61 1.18 -0.75 4.18 5.01 2aybB1 ILE 330 HB -2.34 -0.14 -0.15 -0.04 1.89 -0.79 2aybB1 ILE 330 HG12 -0.33 0.08 -0.49 -0.04 1.49 0.71 2aybB1 ILE 330 HG13 -0.71 0.11 -0.37 -0.04 1.21 0.20 2aybB1 ILE 330 HG23 -0.35 -0.03 -0.22 -0.04 0.93 0.29 2aybB1 ILE 330 HD13 -1.45 -0.04 -0.21 -0.04 0.88 -0.85 2aybB1 VAL 331 H 0.09 0.59 0.28 -0.55 8.24 8.65 2aybB1 VAL 331 HA 0.26 0.21 0.65 -0.75 4.13 4.50 2aybB1 VAL 331 HB 0.13 -0.04 0.06 -0.04 2.12 2.23 2aybB1 VAL 331 HG13 0.05 0.02 -0.20 -0.04 0.97 0.81 2aybB1 VAL 331 HG23 0.07 0.02 -0.29 -0.04 0.95 0.71 2aybB1 THR 332 H 0.54 0.14 0.07 -0.55 8.28 8.48 2aybB1 THR 332 HA 0.26 0.21 0.89 -0.75 4.39 5.00 2aybB1 THR 332 HB 0.12 -0.04 -0.00 -0.04 4.32 4.35 2aybB1 THR 332 HG23 0.09 0.01 -0.18 -0.04 1.22 1.09 2aybB1 VAL 333 H 0.14 0.50 0.29 -0.55 8.24 8.62 2aybB1 VAL 333 HA -0.04 0.26 0.97 -0.75 4.13 4.56 2aybB1 VAL 333 HB 0.13 0.01 0.13 -0.04 2.12 2.35 2aybB1 VAL 333 HG13 -0.56 -0.00 -0.18 -0.04 0.97 0.19 2aybB1 VAL 333 HG23 -0.19 -0.01 -0.19 -0.04 0.95 0.52 2aybB1 THR 334 H -0.13 0.75 0.36 -0.55 8.28 8.71 2aybB1 THR 334 HA -0.07 0.23 1.00 -0.75 4.39 4.80 2aybB1 THR 334 HB -0.03 0.05 0.02 -0.04 4.32 4.32 2aybB1 THR 334 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.03 2aybB1 TYR 335 H 0.02 0.33 0.20 -0.55 8.29 8.30 2aybB1 TYR 335 HA -0.12 0.11 0.91 -0.75 4.56 4.71 2aybB1 TYR 335 HB2 -0.05 0.22 -0.03 -0.04 3.06 3.15 2aybB1 TYR 335 HB3 -0.01 -0.16 0.03 -0.04 2.98 2.80 2aybB1 TYR 335 HD2 -0.03 0.13 -0.03 -0.04 7.15 7.18 2aybB1 TYR 335 HE2 -0.20 0.06 -0.05 -0.04 6.85 6.62 2aybB1 HIS 336 H 0.09 0.15 0.12 -0.55 8.41 8.22 2aybB1 HIS 336 HA 0.07 0.15 0.67 -0.75 4.63 4.77 2aybB1 HIS 336 HB2 0.09 -0.06 0.17 -0.04 3.26 3.42 2aybB1 HIS 336 HB3 0.06 0.01 0.06 -0.04 3.20 3.28 2aybB1 HIS 336 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 2aybB1 HIS 336 HE1 -0.05 0.16 0.02 -0.04 7.75 7.84 2aybB1 SER 337 H 0.21 0.11 0.20 -0.55 8.46 8.44 2aybB1 SER 337 HA 0.12 0.33 0.92 -0.75 4.49 5.10 2aybB1 SER 337 HB2 0.08 0.01 0.14 -0.04 3.95 4.13 2aybB1 SER 337 HB3 0.11 0.18 -0.06 -0.04 3.93 4.11 2aybB1 GLU 338 H 0.09 0.30 0.20 -0.55 8.60 8.64 2aybB1 GLU 338 HA -0.03 0.11 0.43 -0.75 4.29 4.04 2aybB1 GLU 338 HB2 0.11 0.07 0.20 -0.04 2.09 2.42 2aybB1 GLU 338 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 2aybB1 GLU 338 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 2aybB1 GLU 338 HG3 -0.00 0.00 0.12 -0.04 2.34 2.42 2aybB1 GLU 339 H 0.06 0.00 -0.45 -0.55 8.60 7.66 2aybB1 GLU 339 HA 0.03 0.14 0.53 -0.75 4.29 4.24 2aybB1 GLU 339 HB2 0.05 0.01 0.05 -0.04 2.09 2.16 2aybB1 GLU 339 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 2aybB1 GLU 339 HG2 0.05 0.01 -0.06 -0.04 2.34 2.30 2aybB1 GLU 339 HG3 0.04 0.03 0.01 -0.04 2.34 2.37 2aybB1 GLN 340 H 0.10 0.07 -0.02 -0.55 8.47 8.08 2aybB1 GLN 340 HA 0.14 0.10 0.50 -0.75 4.36 4.35 2aybB1 GLN 340 HB2 0.20 -0.03 0.17 -0.04 2.15 2.44 2aybB1 GLN 340 HB3 0.25 -0.15 0.20 -0.04 2.02 2.27 2aybB1 GLN 340 HG2 0.36 0.28 0.00 -0.04 2.40 3.00 2aybB1 GLN 340 HG3 0.25 0.05 0.05 -0.04 2.39 2.70 2aybB1 GLN 340 HE21 0.28 0.14 -0.20 -0.04 6.97 7.15 2aybB1 GLN 340 HE22 0.29 0.25 -0.01 -0.04 7.69 8.19 2aybB1 ARG 341 H -0.04 0.36 -0.17 -0.55 8.46 8.06 2aybB1 ARG 341 HA -1.13 0.11 0.40 -0.75 4.34 2.97 2aybB1 ARG 341 HB2 -0.76 0.02 -0.03 -0.04 1.90 1.10 2aybB1 ARG 341 HB3 -0.25 0.05 0.10 -0.04 1.80 1.66 2aybB1 ARG 341 HG2 -0.27 0.02 -0.08 -0.04 1.67 1.30 2aybB1 ARG 341 HG3 -0.57 -0.01 -0.24 -0.04 1.67 0.80 2aybB1 ARG 341 HD2 -0.38 0.02 -0.17 -0.04 3.22 2.65 2aybB1 ARG 341 HD3 -0.51 0.01 -0.28 -0.04 3.22 2.40 2aybB1 GLN 342 H -0.09 0.46 -0.05 -0.55 8.47 8.24 2aybB1 GLN 342 HA -0.03 0.00 0.31 -0.75 4.36 3.89 2aybB1 GLN 342 HB2 -0.02 0.02 0.16 -0.04 2.15 2.26 2aybB1 GLN 342 HB3 0.00 0.03 0.20 -0.04 2.02 2.21 2aybB1 GLN 342 HG2 0.01 -0.04 0.00 -0.04 2.40 2.34 2aybB1 GLN 342 HG3 0.02 0.02 -0.16 -0.04 2.39 2.24 2aybB1 GLN 342 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2aybB1 GLN 342 HE22 0.03 -0.01 0.16 -0.04 7.69 7.83 2aybB1 GLN 343 H 0.06 0.45 -0.39 -0.55 8.47 8.05 2aybB1 GLN 343 HA 0.07 -0.02 0.43 -0.75 4.36 4.09 2aybB1 GLN 343 HB2 0.09 0.12 0.18 -0.04 2.15 2.50 2aybB1 GLN 343 HB3 0.14 0.12 0.19 -0.04 2.02 2.43 2aybB1 GLN 343 HG2 0.09 -0.00 -0.07 -0.04 2.40 2.38 2aybB1 GLN 343 HG3 0.07 -0.05 0.04 -0.04 2.39 2.41 2aybB1 GLN 343 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.97 2aybB1 GLN 343 HE22 0.08 -0.00 -0.02 -0.04 7.69 7.70 2aybB1 PHE 344 H 0.25 0.78 0.08 -0.55 8.34 8.90 2aybB1 PHE 344 HA 0.11 -0.07 0.46 -0.75 4.62 4.36 2aybB1 PHE 344 HB2 0.26 0.34 0.25 -0.04 3.15 3.97 2aybB1 PHE 344 HB3 0.02 0.25 0.31 -0.04 3.06 3.60 2aybB1 PHE 344 HD2 0.23 0.09 -0.57 -0.04 7.28 7.00 2aybB1 PHE 344 HE2 -0.16 -0.02 -0.18 -0.04 7.38 6.98 2aybB1 PHE 344 HZ -0.21 -0.02 -0.15 -0.04 7.32 6.89 2aybB1 LEU 345 H 0.25 0.47 -0.25 -0.55 8.37 8.30 2aybB1 LEU 345 HA 0.34 -0.00 0.27 -0.75 4.35 4.20 2aybB1 LEU 345 HB2 0.07 0.15 0.09 -0.04 1.64 1.91 2aybB1 LEU 345 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 2aybB1 LEU 345 HG 0.02 0.11 -0.06 -0.04 1.64 1.66 2aybB1 LEU 345 HD13 -0.08 -0.05 -0.17 -0.04 0.93 0.60 2aybB1 LEU 345 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 2aybB1 ASN 346 H 0.09 0.38 -0.18 -0.55 8.53 8.27 2aybB1 ASN 346 HA 0.05 0.02 0.47 -0.75 4.76 4.54 2aybB1 ASN 346 HB2 0.05 0.06 0.12 -0.04 2.88 3.06 2aybB1 ASN 346 HB3 0.04 -0.08 0.06 -0.04 2.79 2.77 2aybB1 ASN 346 HD21 0.04 -0.09 -0.05 -0.04 7.03 6.89 2aybB1 ASN 346 HD22 0.04 -0.06 0.04 -0.04 7.74 7.72 2aybB1 VAL 347 H 0.04 0.40 -0.07 -0.55 8.24 8.07 2aybB1 VAL 347 HA 0.03 -0.01 0.42 -0.75 4.13 3.81 2aybB1 VAL 347 HB -0.03 0.10 0.07 -0.04 2.12 2.23 2aybB1 VAL 347 HG13 0.06 -0.04 -0.01 -0.04 0.97 0.95 2aybB1 VAL 347 HG23 0.05 0.06 0.03 -0.04 0.95 1.05 2aybB1 VAL 348 H -0.03 0.38 -0.27 -0.55 8.24 7.77 2aybB1 VAL 348 HA -0.09 0.05 0.48 -0.75 4.13 3.83 2aybB1 VAL 348 HB -0.16 0.01 -0.02 -0.04 2.12 1.91 2aybB1 VAL 348 HG13 -0.20 -0.03 -0.24 -0.04 0.97 0.45 2aybB1 VAL 348 HG23 -0.87 0.07 -0.07 -0.04 0.95 0.04 2aybB1 LYS 349 H -0.03 0.15 0.09 -0.55 8.42 8.08 2aybB1 LYS 349 HA -0.01 0.20 0.79 -0.75 4.32 4.54 2aybB1 LYS 349 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 2aybB1 LYS 349 HB3 -0.00 -0.06 0.19 -0.04 1.79 1.87 2aybB1 LYS 349 HG2 -0.01 -0.06 -0.06 -0.04 1.46 1.29 2aybB1 LYS 349 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.48 2aybB1 LYS 349 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 2aybB1 LYS 349 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 2aybB1 LYS 349 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2aybB1 LYS 349 HE3 0.01 0.05 -0.02 -0.04 2.99 2.98 2aybB1 ILE 350 H -0.02 0.33 -0.09 -0.55 8.25 7.93 2aybB1 ILE 350 HA -0.29 0.03 0.41 -0.75 4.18 3.58 2aybB1 ILE 350 HB -0.05 -0.02 0.09 -0.04 1.89 1.87 2aybB1 ILE 350 HG12 0.17 -0.04 -0.09 -0.04 1.49 1.49 2aybB1 ILE 350 HG13 0.09 -0.04 -0.14 -0.04 1.21 1.07 2aybB1 ILE 350 HG23 -0.15 0.04 -0.19 -0.04 0.93 0.58 2aybB1 ILE 350 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 2aybB1 PRO 351 HA -0.09 0.11 0.34 -0.51 4.44 4.29 2aybB1 PRO 351 HB2 -0.17 -0.10 -0.02 -0.04 2.28 1.94 2aybB1 PRO 351 HB3 -0.10 0.00 0.09 -0.04 2.02 1.97 2aybB1 PRO 351 HG2 -0.25 -0.03 0.04 -0.04 2.03 1.75 2aybB1 PRO 351 HG3 -0.13 0.09 0.10 -0.04 2.03 2.05 2aybB1 PRO 351 HD2 -0.78 0.05 0.13 -0.04 3.68 3.04 2aybB1 PRO 351 HD3 -0.42 0.22 0.25 -0.04 3.65 3.66 2aybB1 PRO 352 HA -0.03 0.26 0.14 -0.51 4.44 4.30 2aybB1 PRO 352 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.20 2aybB1 PRO 352 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2aybB1 PRO 352 HG2 -0.03 0.00 0.07 -0.04 2.03 2.04 2aybB1 PRO 352 HG3 -0.03 0.09 0.10 -0.04 2.03 2.14 2aybB1 PRO 352 HD2 -0.05 -0.01 0.16 -0.04 3.68 3.74 2aybB1 PRO 352 HD3 -0.05 0.13 0.23 -0.04 3.65 3.92 2aybB1 THR 353 H -0.07 0.07 -0.29 -0.55 8.28 7.44 2aybB1 THR 353 HA -0.06 0.07 0.45 -0.75 4.39 4.10 2aybB1 THR 353 HB -0.06 -0.07 0.14 -0.04 4.32 4.29 2aybB1 THR 353 HG23 -0.04 0.00 0.03 -0.04 1.22 1.17 2aybB1 ILE 354 H -0.08 0.47 -0.73 -0.55 8.25 7.36 2aybB1 ILE 354 HA -0.07 0.13 1.00 -0.75 4.18 4.49 2aybB1 ILE 354 HB -0.23 0.14 0.00 -0.04 1.89 1.75 2aybB1 ILE 354 HG12 -0.09 0.03 -0.13 -0.04 1.49 1.25 2aybB1 ILE 354 HG13 -0.12 -0.16 -0.68 -0.04 1.21 0.21 2aybB1 ILE 354 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 2aybB1 ILE 354 HD13 -0.26 -0.04 -0.18 -0.04 0.88 0.36 2aybB1 ARG 355 H -0.06 0.23 0.19 -0.55 8.46 8.27 2aybB1 ARG 355 HA 0.07 0.23 0.91 -0.75 4.34 4.79 2aybB1 ARG 355 HB2 -0.12 -0.06 -0.07 -0.04 1.90 1.61 2aybB1 ARG 355 HB3 -0.10 0.02 0.09 -0.04 1.80 1.77 2aybB1 ARG 355 HG2 -0.08 0.10 -0.17 -0.04 1.67 1.48 2aybB1 ARG 355 HG3 -0.15 -0.03 -0.04 -0.04 1.67 1.41 2aybB1 ARG 355 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.02 2aybB1 ARG 355 HD3 -0.13 -0.05 -0.04 -0.04 3.22 2.96 2aybB1 HIS 356 H -0.32 0.23 0.24 -0.55 8.41 8.02 2aybB1 HIS 356 HA -0.31 0.36 1.11 -0.75 4.63 5.03 2aybB1 HIS 356 HB2 -0.65 0.01 0.03 -0.04 3.26 2.62 2aybB1 HIS 356 HB3 -0.58 0.01 -0.20 -0.04 3.20 2.39 2aybB1 HIS 356 HD2 -0.15 -0.03 -0.23 -0.04 6.97 6.52 2aybB1 HIS 356 HE1 -0.01 0.04 0.03 -0.04 7.75 7.76 2aybB1 LYS 357 H -0.21 0.45 0.41 -0.55 8.42 8.52 2aybB1 LYS 357 HA -0.17 0.16 0.89 -0.75 4.32 4.45 2aybB1 LYS 357 HB2 -0.07 -0.05 0.02 -0.04 1.87 1.73 2aybB1 LYS 357 HB3 -0.04 0.09 -0.02 -0.04 1.79 1.77 2aybB1 LYS 357 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 2aybB1 LYS 357 HG3 -0.10 0.06 0.10 -0.04 1.46 1.48 2aybB1 LYS 357 HD2 -0.12 0.10 -0.27 -0.04 1.69 1.36 2aybB1 LYS 357 HD3 -0.06 -0.05 -0.21 -0.04 1.68 1.32 2aybB1 LYS 357 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 2aybB1 LYS 357 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 2aybB1 LEU 358 H -0.07 0.17 0.23 -0.55 8.37 8.15 2aybB1 LEU 358 HA -0.12 0.30 1.05 -0.75 4.35 4.82 2aybB1 LEU 358 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 2aybB1 LEU 358 HB3 -0.15 0.04 0.12 -0.04 1.64 1.60 2aybB1 LEU 358 HG -0.05 -0.10 -0.25 -0.04 1.64 1.20 2aybB1 LEU 358 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.86 2aybB1 LEU 358 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 2aybB1 GLY 359 H -0.22 0.57 0.36 -0.55 8.43 8.60 2aybB1 GLY 359 HA2 0.05 0.09 0.56 -0.51 4.01 4.19 2aybB1 GLY 359 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 2aybB1 PHE 360 H 0.18 0.37 0.20 -0.55 8.34 8.54 2aybB1 PHE 360 HA 0.05 0.32 0.75 -0.75 4.62 4.98 2aybB1 PHE 360 HB2 0.03 -0.04 -0.07 -0.04 3.15 3.03 2aybB1 PHE 360 HB3 0.04 -0.04 -0.15 -0.04 3.06 2.87 2aybB1 PHE 360 HD2 0.03 -0.02 -0.32 -0.04 7.28 6.92 2aybB1 PHE 360 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 2aybB1 PHE 360 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 2aybB1 MET 361 H 0.15 0.66 0.26 -0.55 8.47 9.00 2aybB1 MET 361 HA 0.10 0.11 0.50 -0.75 4.52 4.47 2aybB1 MET 361 HB2 0.04 -0.04 0.13 -0.04 2.15 2.24 2aybB1 MET 361 HB3 0.07 0.02 -0.10 -0.04 2.03 1.99 2aybB1 MET 361 HG2 0.06 0.00 -0.11 -0.04 2.63 2.54 2aybB1 MET 361 HG3 0.03 0.15 -0.26 -0.04 2.56 2.44 2aybB1 MET 361 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.94 2aybB1 SER 362 H 0.02 0.13 0.14 -0.55 8.46 8.20 2aybB1 SER 362 HA 0.12 0.37 0.62 -0.75 4.49 4.84 2aybB1 SER 362 HB2 -0.17 -0.05 0.14 -0.04 3.95 3.83 2aybB1 SER 362 HB3 0.20 0.02 0.13 -0.04 3.93 4.25 2aybB1 MET 363 H 0.13 0.39 0.25 -0.55 8.47 8.69 2aybB1 MET 363 HA 0.08 0.09 0.55 -0.75 4.52 4.48 2aybB1 MET 363 HB2 0.06 0.06 -0.01 -0.04 2.15 2.23 2aybB1 MET 363 HB3 0.09 0.05 -0.01 -0.04 2.03 2.12 2aybB1 MET 363 HG2 0.07 0.03 0.03 -0.04 2.63 2.72 2aybB1 MET 363 HG3 0.06 -0.47 0.02 -0.04 2.56 2.12 2aybB1 MET 363 HE3 0.06 0.03 0.00 -0.04 2.10 2.15 2aybB1 HIS 364 H 0.09 0.11 0.04 -0.55 8.41 8.09 2aybB1 HIS 364 HA 0.01 0.07 0.35 -0.75 4.63 4.30 2aybB1 HIS 364 HB2 0.02 -0.10 -0.05 -0.04 3.26 3.10 2aybB1 HIS 364 HB3 0.01 -0.02 -0.24 -0.04 3.20 2.91 2aybB1 HIS 364 HD2 0.00 0.05 -0.17 -0.04 6.97 6.80 2aybB1 HIS 364 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2aybB1 LEU 365 H 0.12 0.36 -0.52 -0.55 8.37 7.79 2aybB1 LEU 365 HA 0.04 0.11 0.30 -0.75 4.35 4.05 2aybB1 LEU 365 HB2 -0.02 0.07 -0.07 -0.04 1.64 1.58 2aybB1 LEU 365 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.61 2aybB1 LEU 365 HG -0.11 -0.00 0.05 -0.04 1.64 1.54 2aybB1 LEU 365 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2aybB1 LEU 365 HD23 -0.30 -0.02 -0.10 -0.04 0.89 0.43 2aybB1 LEU 366 H 0.04 0.40 -0.20 -0.55 8.37 8.07 2aybB1 LEU 366 HA -0.01 0.13 0.64 -0.75 4.35 4.35 2aybB1 LEU 366 HB2 0.02 0.08 0.07 -0.04 1.64 1.76 2aybB1 LEU 366 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 2aybB1 LEU 366 HG 0.03 0.03 0.10 -0.04 1.64 1.76 2aybB1 LEU 366 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2aybB1 LEU 366 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70