============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 6 0.840 51.918 43.159 53.937 -99.200 -91.000 TYR 10 0.840 56.784 36.617 46.934 -99.200 -91.000 TYR 12 0.840 64.164 43.367 49.730 -99.200 -91.000 PHE 74 1.000 42.508 40.460 40.671 -99.200 -91.000 HIS 78 0.900 33.716 49.691 44.637 -99.200 -91.000 PHE 86 1.000 53.830 46.565 47.502 -99.200 -91.000 TYR 89 0.840 64.320 42.098 43.529 -99.200 -91.000 PHE 103 1.000 43.327 45.206 41.211 -99.200 -91.000 HIS 109 0.900 40.912 56.479 40.354 -99.200 -91.000 PHE 112 1.000 50.661 53.863 44.845 -99.200 -91.000 TYR 126 0.840 62.846 50.143 51.344 -99.200 -91.000 TRP 139 1.040 46.241 62.702 43.971 -99.200 -91.000 TRP6 139 1.020 45.364 64.568 42.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlyA1 SER 262 HA 0.03 -0.10 0.25 -0.75 4.49 3.91 3hlyA1 SER 262 HB2 0.03 0.32 0.18 -0.04 3.95 4.44 3hlyA1 SER 262 HB3 0.03 -0.09 0.09 -0.04 3.93 3.92 3hlyA1 VAL 263 H 0.03 0.45 0.22 -0.55 8.24 8.39 3hlyA1 VAL 263 HA 0.02 0.31 1.14 -0.75 4.13 4.85 3hlyA1 VAL 263 HB 0.05 -0.07 -0.02 -0.04 2.12 2.03 3hlyA1 VAL 263 HG13 0.05 -0.03 -0.36 -0.04 0.97 0.59 3hlyA1 VAL 263 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 3hlyA1 LEU 264 H 0.01 0.69 0.38 -0.55 8.37 8.90 3hlyA1 LEU 264 HA 0.04 0.19 0.97 -0.75 4.35 4.81 3hlyA1 LEU 264 HB2 0.02 0.07 -0.01 -0.04 1.64 1.68 3hlyA1 LEU 264 HB3 0.00 0.03 0.22 -0.04 1.64 1.84 3hlyA1 LEU 264 HG 0.03 -0.08 -0.41 -0.04 1.64 1.14 3hlyA1 LEU 264 HD13 0.03 0.08 -0.10 -0.04 0.93 0.90 3hlyA1 LEU 264 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.66 3hlyA1 ILE 265 H 0.09 0.71 0.24 -0.55 8.25 8.73 3hlyA1 ILE 265 HA 0.14 0.21 1.05 -0.75 4.18 4.82 3hlyA1 ILE 265 HB 0.15 -0.01 -0.01 -0.04 1.89 1.98 3hlyA1 ILE 265 HG12 0.12 0.00 -0.20 -0.04 1.49 1.38 3hlyA1 ILE 265 HG13 0.08 0.02 -0.30 -0.04 1.21 0.97 3hlyA1 ILE 265 HG23 0.22 -0.02 -0.21 -0.04 0.93 0.87 3hlyA1 ILE 265 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 3hlyA1 GLY 266 H 0.14 0.73 0.39 -0.55 8.43 9.14 3hlyA1 GLY 266 HA2 0.09 0.41 1.08 -0.51 4.01 5.08 3hlyA1 GLY 266 HA3 0.05 -0.05 0.34 -0.51 4.01 3.85 3hlyA1 TYR 267 H -0.18 0.51 0.36 -0.55 8.29 8.43 3hlyA1 TYR 267 HA 0.05 0.10 0.54 -0.75 4.56 4.49 3hlyA1 TYR 267 HB2 0.20 -0.16 0.10 -0.04 3.06 3.17 3hlyA1 TYR 267 HB3 0.27 0.14 -0.11 -0.04 2.98 3.24 3hlyA1 TYR 267 HD2 0.13 0.01 -0.52 -0.04 7.15 6.73 3hlyA1 TYR 267 HE2 0.07 0.03 -0.20 -0.04 6.85 6.71 3hlyA1 LEU 268 H 0.29 0.21 0.15 -0.55 8.37 8.47 3hlyA1 LEU 268 HA -0.05 -0.01 1.01 -0.75 4.35 4.56 3hlyA1 LEU 268 HB2 0.21 -0.00 0.14 -0.04 1.64 1.95 3hlyA1 LEU 268 HB3 0.05 0.12 -0.03 -0.04 1.64 1.74 3hlyA1 LEU 268 HG -0.05 -0.06 -0.01 -0.04 1.64 1.47 3hlyA1 LEU 268 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 3hlyA1 LEU 268 HD23 -0.27 0.01 0.02 -0.04 0.89 0.61 3hlyA1 SER 269 H -0.04 0.06 0.15 -0.55 8.46 8.08 3hlyA1 SER 269 HA 0.18 0.03 0.41 -0.75 4.49 4.35 3hlyA1 SER 269 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 3hlyA1 SER 269 HB3 0.05 0.08 -0.02 -0.04 3.93 4.00 3hlyA1 ASP 270 H 0.15 0.07 0.19 -0.55 8.40 8.26 3hlyA1 ASP 270 HA 0.07 0.01 0.31 -0.75 4.63 4.27 3hlyA1 ASP 270 HB2 0.06 0.15 -0.10 -0.04 2.71 2.78 3hlyA1 ASP 270 HB3 0.04 0.03 0.18 -0.04 2.70 2.91 3hlyA1 TYR 271 H 0.23 0.25 -0.25 -0.55 8.29 7.98 3hlyA1 TYR 271 HA 0.02 0.17 0.86 -0.75 4.56 4.86 3hlyA1 TYR 271 HB2 0.05 0.05 -0.07 -0.04 3.06 3.04 3hlyA1 TYR 271 HB3 0.09 -0.03 0.14 -0.04 2.98 3.13 3hlyA1 TYR 271 HD2 0.04 0.08 0.07 -0.04 7.15 7.30 3hlyA1 TYR 271 HE2 0.02 0.06 0.04 -0.04 6.85 6.93 3hlyA1 GLY 272 H -0.14 0.18 0.08 -0.55 8.43 8.00 3hlyA1 GLY 272 HA2 -0.18 0.13 0.34 -0.51 4.01 3.78 3hlyA1 GLY 272 HA3 -0.23 0.12 0.19 -0.51 4.01 3.59 3hlyA1 TYR 273 H 0.25 0.74 0.31 -0.55 8.29 9.04 3hlyA1 TYR 273 HA 0.08 0.15 0.87 -0.75 4.56 4.91 3hlyA1 TYR 273 HB2 0.11 0.13 0.14 -0.04 3.06 3.41 3hlyA1 TYR 273 HB3 0.14 -0.12 0.22 -0.04 2.98 3.18 3hlyA1 TYR 273 HD2 0.20 0.02 0.03 -0.04 7.15 7.37 3hlyA1 TYR 273 HE2 0.17 0.02 0.00 -0.04 6.85 7.00 3hlyA1 SER 274 H 0.15 0.64 -0.06 -0.55 8.46 8.65 3hlyA1 SER 274 HA 0.39 0.03 0.41 -0.75 4.49 4.57 3hlyA1 SER 274 HB2 0.30 0.05 0.22 -0.04 3.95 4.47 3hlyA1 SER 274 HB3 0.45 -0.04 0.02 -0.04 3.93 4.31 3hlyA1 ASP 275 H 0.12 0.12 -0.13 -0.55 8.40 7.96 3hlyA1 ASP 275 HA -0.17 0.10 0.31 -0.75 4.63 4.11 3hlyA1 ASP 275 HB2 0.03 -0.02 0.05 -0.04 2.71 2.74 3hlyA1 ASP 275 HB3 0.02 0.09 -0.04 -0.04 2.70 2.73 3hlyA1 ARG 276 H 0.05 0.09 -0.29 -0.55 8.46 7.76 3hlyA1 ARG 276 HA -0.09 0.08 0.40 -0.75 4.34 3.97 3hlyA1 ARG 276 HB2 0.10 -0.05 0.08 -0.04 1.90 1.99 3hlyA1 ARG 276 HB3 0.29 0.09 0.03 -0.04 1.80 2.16 3hlyA1 ARG 276 HG2 -0.63 0.01 -0.05 -0.04 1.67 0.95 3hlyA1 ARG 276 HG3 -0.21 -0.00 0.02 -0.04 1.67 1.44 3hlyA1 ARG 276 HD2 0.25 0.02 -0.01 -0.04 3.22 3.45 3hlyA1 ARG 276 HD3 -0.12 0.02 -0.02 -0.04 3.22 3.05 3hlyA1 LEU 277 H 0.06 0.68 0.03 -0.55 8.37 8.60 3hlyA1 LEU 277 HA 0.02 0.04 0.53 -0.75 4.35 4.19 3hlyA1 LEU 277 HB2 -0.33 0.01 0.06 -0.04 1.64 1.33 3hlyA1 LEU 277 HB3 -0.47 -0.01 -0.02 -0.04 1.64 1.10 3hlyA1 LEU 277 HG 0.18 0.04 0.07 -0.04 1.64 1.89 3hlyA1 LEU 277 HD13 0.25 0.00 -0.12 -0.04 0.93 1.02 3hlyA1 LEU 277 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.66 3hlyA1 SER 278 H -0.31 0.62 -0.09 -0.55 8.46 8.14 3hlyA1 SER 278 HA -0.43 0.02 0.28 -0.75 4.49 3.60 3hlyA1 SER 278 HB2 -0.31 0.01 -0.10 -0.04 3.95 3.52 3hlyA1 SER 278 HB3 -0.19 -0.06 0.01 -0.04 3.93 3.65 3hlyA1 GLN 279 H -0.20 0.44 -0.28 -0.55 8.47 7.89 3hlyA1 GLN 279 HA -0.10 0.06 0.40 -0.75 4.36 3.96 3hlyA1 GLN 279 HB2 -0.13 0.04 0.14 -0.04 2.15 2.16 3hlyA1 GLN 279 HB3 -0.10 -0.04 -0.07 -0.04 2.02 1.78 3hlyA1 GLN 279 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 3hlyA1 GLN 279 HG3 -0.11 0.07 0.03 -0.04 2.39 2.33 3hlyA1 GLN 279 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.79 3hlyA1 GLN 279 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.59 3hlyA1 ALA 280 H -0.13 0.42 -0.25 -0.55 8.40 7.89 3hlyA1 ALA 280 HA -0.09 0.02 0.44 -0.75 4.34 3.95 3hlyA1 ALA 280 HB3 -0.04 0.06 0.15 -0.04 1.41 1.54 3hlyA1 ILE 281 H -0.18 0.52 -0.21 -0.55 8.25 7.83 3hlyA1 ILE 281 HA -0.14 0.23 0.28 -0.75 4.18 3.79 3hlyA1 ILE 281 HB -0.14 0.10 0.03 -0.04 1.89 1.84 3hlyA1 ILE 281 HG12 -0.29 0.04 0.01 -0.04 1.49 1.22 3hlyA1 ILE 281 HG13 -0.27 -0.01 -0.01 -0.04 1.21 0.88 3hlyA1 ILE 281 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3hlyA1 ILE 281 HD13 -0.31 -0.03 -0.19 -0.04 0.88 0.31 3hlyA1 GLY 282 H -0.09 0.50 -0.26 -0.55 8.43 8.04 3hlyA1 GLY 282 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 3hlyA1 GLY 282 HA3 -0.03 0.07 0.26 -0.51 4.01 3.81 3hlyA1 ARG 283 H -0.06 0.57 -0.22 -0.55 8.46 8.19 3hlyA1 ARG 283 HA -0.03 -0.01 0.39 -0.75 4.34 3.95 3hlyA1 ARG 283 HB2 -0.06 0.12 0.21 -0.04 1.90 2.13 3hlyA1 ARG 283 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.66 3hlyA1 ARG 283 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.60 3hlyA1 ARG 283 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 3hlyA1 ARG 283 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 3hlyA1 ARG 283 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.06 3hlyA1 GLY 284 H -0.05 0.42 -0.17 -0.55 8.43 8.08 3hlyA1 GLY 284 HA2 -0.04 -0.02 0.43 -0.51 4.01 3.88 3hlyA1 GLY 284 HA3 -0.05 0.19 0.42 -0.51 4.01 4.06 3hlyA1 LEU 285 H -0.02 0.46 -0.27 -0.55 8.37 8.00 3hlyA1 LEU 285 HA 0.02 0.14 0.30 -0.75 4.35 4.06 3hlyA1 LEU 285 HB2 0.01 0.07 0.12 -0.04 1.64 1.81 3hlyA1 LEU 285 HB3 0.03 -0.02 -0.15 -0.04 1.64 1.45 3hlyA1 LEU 285 HG 0.05 -0.08 0.05 -0.04 1.64 1.61 3hlyA1 LEU 285 HD13 0.08 -0.03 -0.18 -0.04 0.93 0.76 3hlyA1 LEU 285 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 3hlyA1 VAL 286 H -0.00 0.53 -0.05 -0.55 8.24 8.17 3hlyA1 VAL 286 HA 0.01 0.27 0.58 -0.75 4.13 4.22 3hlyA1 VAL 286 HB 0.00 -0.05 0.05 -0.04 2.12 2.09 3hlyA1 VAL 286 HG13 0.01 0.03 0.07 -0.04 0.97 1.04 3hlyA1 VAL 286 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 3hlyA1 LYS 287 H -0.01 0.44 -0.20 -0.55 8.42 8.09 3hlyA1 LYS 287 HA -0.01 -0.01 0.39 -0.75 4.32 3.93 3hlyA1 LYS 287 HB2 -0.02 0.18 0.10 -0.04 1.87 2.10 3hlyA1 LYS 287 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 3hlyA1 LYS 287 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 3hlyA1 LYS 287 HG3 -0.02 0.30 0.12 -0.04 1.46 1.81 3hlyA1 LYS 287 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 3hlyA1 LYS 287 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 3hlyA1 LYS 287 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 3hlyA1 LYS 287 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.82 3hlyA1 THR 288 H -0.01 0.29 -0.47 -0.55 8.28 7.54 3hlyA1 THR 288 HA -0.01 0.08 0.54 -0.75 4.39 4.24 3hlyA1 THR 288 HB -0.01 -0.03 0.00 -0.04 4.32 4.24 3hlyA1 THR 288 HG23 -0.01 0.06 0.10 -0.04 1.22 1.32 3hlyA1 GLY 289 H 0.00 0.51 -0.44 -0.55 8.43 7.96 3hlyA1 GLY 289 HA2 0.00 -0.00 0.27 -0.51 4.01 3.77 3hlyA1 GLY 289 HA3 0.00 0.10 0.61 -0.51 4.01 4.21 3hlyA1 VAL 290 H 0.01 0.23 -0.05 -0.55 8.24 7.88 3hlyA1 VAL 290 HA 0.02 0.12 0.61 -0.75 4.13 4.13 3hlyA1 VAL 290 HB 0.03 0.07 -0.03 -0.04 2.12 2.15 3hlyA1 VAL 290 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 3hlyA1 VAL 290 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 3hlyA1 ALA 291 H 0.02 0.19 0.15 -0.55 8.40 8.21 3hlyA1 ALA 291 HA 0.02 0.08 0.65 -0.75 4.34 4.34 3hlyA1 ALA 291 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3hlyA1 VAL 292 H 0.02 0.15 0.15 -0.55 8.24 8.01 3hlyA1 VAL 292 HA 0.04 0.29 0.97 -0.75 4.13 4.67 3hlyA1 VAL 292 HB 0.03 -0.05 0.11 -0.04 2.12 2.16 3hlyA1 VAL 292 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.82 3hlyA1 VAL 292 HG23 0.03 0.05 -0.17 -0.04 0.95 0.82 3hlyA1 GLU 293 H 0.04 0.82 0.34 -0.55 8.60 9.25 3hlyA1 GLU 293 HA 0.04 0.20 0.82 -0.75 4.29 4.59 3hlyA1 GLU 293 HB2 0.03 0.04 -0.12 -0.04 2.09 2.00 3hlyA1 GLU 293 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 3hlyA1 GLU 293 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 3hlyA1 GLU 293 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 3hlyA1 VAL 295 HA -0.04 -0.13 0.26 -0.75 4.13 3.47 3hlyA1 VAL 295 HB -0.00 0.09 -0.00 -0.04 2.12 2.17 3hlyA1 VAL 295 HG13 -0.05 -0.06 -0.29 -0.04 0.97 0.53 3hlyA1 VAL 295 HG23 0.00 0.00 -0.21 -0.04 0.95 0.70 3hlyA1 ASP 296 H -0.11 0.14 0.11 -0.55 8.40 7.99 3hlyA1 ASP 296 HA -0.45 0.25 0.89 -0.75 4.63 4.57 3hlyA1 ASP 296 HB2 -0.17 0.11 0.07 -0.04 2.71 2.68 3hlyA1 ASP 296 HB3 -0.10 -0.02 0.20 -0.04 2.70 2.73 3hlyA1 LEU 297 H -0.17 0.74 0.30 -0.55 8.37 8.69 3hlyA1 LEU 297 HA -0.07 0.13 0.36 -0.75 4.35 4.01 3hlyA1 LEU 297 HB2 -0.06 -0.08 -0.02 -0.04 1.64 1.43 3hlyA1 LEU 297 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 3hlyA1 LEU 297 HG -0.08 0.11 0.07 -0.04 1.64 1.70 3hlyA1 LEU 297 HD13 -0.02 0.00 -0.17 -0.04 0.93 0.70 3hlyA1 LEU 297 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.68 3hlyA1 ARG 298 H -0.08 0.02 -0.14 -0.55 8.46 7.71 3hlyA1 ARG 298 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 3hlyA1 ARG 298 HB2 -0.05 -0.02 0.04 -0.04 1.90 1.83 3hlyA1 ARG 298 HB3 -0.04 0.06 0.06 -0.04 1.80 1.85 3hlyA1 ARG 298 HG2 -0.05 -0.01 0.07 -0.04 1.67 1.64 3hlyA1 ARG 298 HG3 -0.05 -0.14 0.14 -0.04 1.67 1.57 3hlyA1 ARG 298 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.18 3hlyA1 ARG 298 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 3hlyA1 ALA 299 H -0.06 0.22 -0.37 -0.55 8.40 7.65 3hlyA1 ALA 299 HA -0.03 0.21 0.81 -0.75 4.34 4.57 3hlyA1 ALA 299 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 3hlyA1 VAL 300 H -0.05 0.38 0.15 -0.55 8.24 8.17 3hlyA1 VAL 300 HA -0.03 0.02 0.43 -0.75 4.13 3.80 3hlyA1 VAL 300 HB -0.05 -0.06 0.06 -0.04 2.12 2.04 3hlyA1 VAL 300 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.70 3hlyA1 VAL 300 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 3hlyA1 ASP 301 H -0.01 0.09 0.17 -0.55 8.40 8.10 3hlyA1 ASP 301 HA -0.01 0.21 0.60 -0.75 4.63 4.68 3hlyA1 PRO 302 HA -0.01 0.10 0.34 -0.51 4.44 4.36 3hlyA1 PRO 302 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 3hlyA1 PRO 302 HB3 -0.00 0.10 0.03 -0.04 2.02 2.11 3hlyA1 PRO 302 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 3hlyA1 PRO 302 HG3 -0.01 0.11 0.03 -0.04 2.03 2.12 3hlyA1 PRO 302 HD2 -0.01 0.04 0.21 -0.04 3.68 3.89 3hlyA1 PRO 302 HD3 -0.01 0.32 0.33 -0.04 3.65 4.25 3hlyA1 GLN 303 H -0.00 0.11 -0.17 -0.55 8.47 7.86 3hlyA1 GLN 303 HA 0.01 0.14 0.40 -0.75 4.36 4.15 3hlyA1 GLU 304 H 0.00 0.12 -0.18 -0.55 8.60 7.99 3hlyA1 GLU 304 HA 0.01 0.12 0.57 -0.75 4.29 4.23 3hlyA1 GLU 304 HB2 0.01 0.05 -0.00 -0.04 2.09 2.10 3hlyA1 GLU 304 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 3hlyA1 GLU 304 HG2 -0.00 -0.06 0.12 -0.04 2.34 2.36 3hlyA1 GLU 304 HG3 -0.00 0.08 0.02 -0.04 2.34 2.40 3hlyA1 LEU 305 H -0.00 0.43 -0.12 -0.55 8.37 8.13 3hlyA1 LEU 305 HA 0.00 0.02 0.27 -0.75 4.35 3.89 3hlyA1 LEU 305 HB2 -0.01 -0.03 -0.08 -0.04 1.64 1.48 3hlyA1 LEU 305 HB3 -0.00 0.14 0.07 -0.04 1.64 1.80 3hlyA1 LEU 305 HG -0.01 0.07 -0.28 -0.04 1.64 1.38 3hlyA1 LEU 305 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 3hlyA1 LEU 305 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 3hlyA1 ILE 306 H 0.01 0.43 -0.35 -0.55 8.25 7.79 3hlyA1 ILE 306 HA 0.02 0.08 0.28 -0.75 4.18 3.81 3hlyA1 ILE 306 HB 0.01 0.13 0.11 -0.04 1.89 2.11 3hlyA1 ILE 306 HG12 0.02 0.03 0.03 -0.04 1.49 1.52 3hlyA1 ILE 306 HG13 0.01 0.39 0.14 -0.04 1.21 1.70 3hlyA1 ILE 306 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 3hlyA1 ILE 306 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.77 3hlyA1 GLU 307 H 0.02 0.26 -0.15 -0.55 8.60 8.17 3hlyA1 GLU 307 HA 0.03 0.05 0.45 -0.75 4.29 4.06 3hlyA1 GLU 307 HB2 0.01 0.03 0.15 -0.04 2.09 2.25 3hlyA1 GLU 307 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 3hlyA1 GLU 307 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 3hlyA1 GLU 307 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 3hlyA1 ALA 308 H 0.02 0.65 -0.16 -0.55 8.40 8.37 3hlyA1 ALA 308 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 3hlyA1 ALA 308 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 3hlyA1 VAL 309 H 0.02 0.57 -0.17 -0.55 8.24 8.11 3hlyA1 VAL 309 HA 0.02 0.02 0.45 -0.75 4.13 3.85 3hlyA1 VAL 309 HB 0.04 0.08 0.08 -0.04 2.12 2.27 3hlyA1 VAL 309 HG13 0.03 0.02 -0.20 -0.04 0.97 0.77 3hlyA1 VAL 309 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 3hlyA1 SER 310 H 0.06 0.50 0.00 -0.55 8.46 8.47 3hlyA1 SER 310 HA 0.19 0.12 0.32 -0.75 4.49 4.37 3hlyA1 SER 310 HB2 0.07 0.02 0.15 -0.04 3.95 4.15 3hlyA1 SER 310 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 3hlyA1 SER 311 H 0.06 0.34 -0.35 -0.55 8.46 7.96 3hlyA1 SER 311 HA 0.07 0.09 0.67 -0.75 4.49 4.58 3hlyA1 SER 311 HB2 0.04 -0.07 0.08 -0.04 3.95 3.95 3hlyA1 SER 311 HB3 0.04 -0.11 0.03 -0.04 3.93 3.85 3hlyA1 ALA 312 H 0.05 0.27 -0.37 -0.55 8.40 7.80 3hlyA1 ALA 312 HA 0.03 0.02 0.44 -0.75 4.34 4.08 3hlyA1 ALA 312 HB3 0.00 0.06 0.12 -0.04 1.41 1.56 3hlyA1 ARG 313 H 0.02 0.92 0.49 -0.55 8.46 9.34 3hlyA1 ARG 313 HA 0.04 0.09 0.65 -0.75 4.34 4.36 3hlyA1 ARG 313 HB2 0.04 0.11 0.20 -0.04 1.90 2.20 3hlyA1 ARG 313 HB3 0.04 -0.08 0.10 -0.04 1.80 1.82 3hlyA1 ARG 313 HG2 0.05 -0.09 0.04 -0.04 1.67 1.63 3hlyA1 ARG 313 HG3 0.06 0.04 0.16 -0.04 1.67 1.89 3hlyA1 ARG 313 HD2 0.05 -0.01 0.06 -0.04 3.22 3.28 3hlyA1 ARG 313 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 3hlyA1 GLY 314 H -0.01 0.39 0.29 -0.55 8.43 8.56 3hlyA1 GLY 314 HA2 -0.10 0.16 0.92 -0.51 4.01 4.48 3hlyA1 GLY 314 HA3 -0.04 -0.07 0.25 -0.51 4.01 3.64 3hlyA1 ILE 315 H -0.17 0.74 0.34 -0.55 8.25 8.61 3hlyA1 ILE 315 HA -0.06 0.22 1.08 -0.75 4.18 4.67 3hlyA1 ILE 315 HB -0.29 -0.01 0.14 -0.04 1.89 1.69 3hlyA1 ILE 315 HG12 -0.06 0.03 -0.07 -0.04 1.49 1.35 3hlyA1 ILE 315 HG13 -0.11 0.01 -0.39 -0.04 1.21 0.67 3hlyA1 ILE 315 HG23 -0.13 -0.03 -0.15 -0.04 0.93 0.58 3hlyA1 ILE 315 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.68 3hlyA1 VAL 316 H 0.01 0.85 0.39 -0.55 8.24 8.94 3hlyA1 VAL 316 HA -0.02 0.23 1.08 -0.75 4.13 4.66 3hlyA1 VAL 316 HB 0.15 -0.02 0.10 -0.04 2.12 2.32 3hlyA1 VAL 316 HG13 0.40 -0.03 -0.22 -0.04 0.97 1.08 3hlyA1 VAL 316 HG23 0.16 -0.01 -0.23 -0.04 0.95 0.83 3hlyA1 LEU 317 H -0.02 0.64 0.34 -0.55 8.37 8.79 3hlyA1 LEU 317 HA 0.02 0.31 1.08 -0.75 4.35 5.00 3hlyA1 LEU 317 HB2 -0.08 0.02 -0.15 -0.04 1.64 1.39 3hlyA1 LEU 317 HB3 -0.07 -0.08 0.03 -0.04 1.64 1.49 3hlyA1 LEU 317 HG -0.05 0.21 -0.10 -0.04 1.64 1.66 3hlyA1 LEU 317 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 3hlyA1 LEU 317 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 3hlyA1 GLY 318 H -0.15 0.42 0.32 -0.55 8.43 8.48 3hlyA1 GLY 318 HA2 -1.99 0.22 0.86 -0.51 4.01 2.60 3hlyA1 GLY 318 HA3 -0.84 -0.09 0.39 -0.51 4.01 2.95 3hlyA1 THR 319 H -0.27 0.25 0.37 -0.55 8.28 8.08 3hlyA1 THR 319 HA -0.02 0.19 0.42 -0.75 4.39 4.23 3hlyA1 THR 319 HB 0.06 0.22 -0.03 -0.04 4.32 4.53 3hlyA1 THR 319 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 3hlyA1 PRO 320 HA 0.08 0.09 0.80 -0.51 4.44 4.91 3hlyA1 PRO 320 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.26 3hlyA1 PRO 320 HB3 -0.00 -0.00 0.02 -0.04 2.02 1.99 3hlyA1 PRO 320 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 3hlyA1 PRO 320 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 3hlyA1 PRO 320 HD2 0.04 0.05 0.21 -0.04 3.68 3.93 3hlyA1 PRO 320 HD3 -0.00 0.51 0.25 -0.04 3.65 4.37 3hlyA1 PRO 321 HA 0.10 -0.22 0.62 -0.51 4.44 4.43 3hlyA1 PRO 321 HB2 -0.06 0.10 -0.10 -0.04 2.28 2.18 3hlyA1 PRO 321 HB3 -0.05 -0.18 -0.03 -0.04 2.02 1.73 3hlyA1 PRO 321 HG2 -0.18 0.05 -0.07 -0.04 2.03 1.79 3hlyA1 PRO 321 HG3 -0.53 0.02 0.03 -0.04 2.03 1.51 3hlyA1 PRO 321 HD2 -0.20 0.10 0.15 -0.04 3.68 3.68 3hlyA1 PRO 321 HD3 -0.68 0.09 0.19 -0.04 3.65 3.21 3hlyA1 SER 322 H 0.04 0.31 0.24 -0.55 8.46 8.51 3hlyA1 SER 322 HA 0.02 0.04 0.34 -0.75 4.49 4.13 3hlyA1 SER 322 HB2 0.02 -0.00 0.05 -0.04 3.95 3.97 3hlyA1 SER 322 HB3 0.01 0.03 -0.12 -0.04 3.93 3.81 3hlyA1 GLN 323 H -0.01 0.08 -0.19 -0.55 8.47 7.81 3hlyA1 GLN 323 HA -0.01 0.24 0.90 -0.75 4.36 4.74 3hlyA1 GLN 323 HB2 -0.01 -0.08 0.18 -0.04 2.15 2.20 3hlyA1 GLN 323 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 3hlyA1 GLN 323 HG2 -0.00 -0.08 -0.03 -0.04 2.40 2.24 3hlyA1 GLN 323 HG3 -0.00 -0.00 0.00 -0.04 2.39 2.34 3hlyA1 GLN 323 HE21 0.00 0.05 -0.12 -0.04 6.97 6.87 3hlyA1 GLN 323 HE22 0.00 -0.08 -0.15 -0.04 7.69 7.43 3hlyA1 PRO 324 HA -0.08 -0.04 0.50 -0.51 4.44 4.31 3hlyA1 PRO 324 HB2 -0.04 -0.08 -0.14 -0.04 2.28 1.98 3hlyA1 PRO 324 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.96 3hlyA1 PRO 324 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.96 3hlyA1 PRO 324 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 3hlyA1 PRO 324 HD2 -0.01 0.15 0.19 -0.04 3.68 3.98 3hlyA1 PRO 324 HD3 -0.01 0.35 -0.38 -0.04 3.65 3.57 3hlyA1 SER 325 H -0.06 0.01 0.12 -0.55 8.46 7.98 3hlyA1 SER 325 HA -0.03 0.24 0.51 -0.75 4.49 4.46 3hlyA1 SER 325 HB2 -0.03 0.01 0.21 -0.04 3.95 4.10 3hlyA1 SER 325 HB3 -0.05 0.09 0.14 -0.04 3.93 4.08 3hlyA1 GLU 326 H -0.02 0.18 0.17 -0.55 8.60 8.38 3hlyA1 GLU 326 HA -0.01 0.16 0.40 -0.75 4.29 4.08 3hlyA1 ALA 327 H -0.02 0.06 -0.07 -0.55 8.40 7.82 3hlyA1 ALA 327 HA -0.02 0.16 0.43 -0.75 4.34 4.16 3hlyA1 ALA 327 HB3 -0.03 0.03 0.09 -0.04 1.41 1.47 3hlyA1 VAL 328 H -0.04 -0.01 -0.17 -0.55 8.24 7.47 3hlyA1 VAL 328 HA -0.04 0.21 0.40 -0.75 4.13 3.95 3hlyA1 VAL 328 HB -0.06 -0.03 -0.13 -0.04 2.12 1.87 3hlyA1 VAL 328 HG13 -0.06 0.04 0.04 -0.04 0.97 0.94 3hlyA1 VAL 328 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 3hlyA1 ALA 329 H -0.02 0.49 -0.33 -0.55 8.40 8.00 3hlyA1 ALA 329 HA -0.00 0.07 0.48 -0.75 4.34 4.14 3hlyA1 ALA 329 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 3hlyA1 THR 330 H -0.01 0.36 -0.27 -0.55 8.28 7.81 3hlyA1 THR 330 HA 0.00 0.05 0.42 -0.75 4.39 4.10 3hlyA1 THR 330 HB -0.01 0.18 0.16 -0.04 4.32 4.60 3hlyA1 THR 330 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 3hlyA1 ALA 331 H -0.02 0.42 -0.13 -0.55 8.40 8.12 3hlyA1 ALA 331 HA -0.02 0.04 0.39 -0.75 4.34 3.99 3hlyA1 ALA 331 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 3hlyA1 LEU 332 H -0.03 0.63 -0.20 -0.55 8.37 8.22 3hlyA1 LEU 332 HA -0.14 -0.00 0.33 -0.75 4.35 3.79 3hlyA1 LEU 332 HB2 -0.02 0.24 0.23 -0.04 1.64 2.05 3hlyA1 LEU 332 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 3hlyA1 LEU 332 HG -0.12 -0.01 -0.02 -0.04 1.64 1.44 3hlyA1 LEU 332 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.80 3hlyA1 LEU 332 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 3hlyA1 SER 333 H 0.02 0.69 -0.14 -0.55 8.46 8.49 3hlyA1 SER 333 HA 0.19 -0.01 0.37 -0.75 4.49 4.29 3hlyA1 SER 333 HB2 0.03 0.07 0.12 -0.04 3.95 4.13 3hlyA1 SER 333 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 3hlyA1 THR 334 H -0.00 0.44 -0.45 -0.55 8.28 7.72 3hlyA1 THR 334 HA 0.02 0.01 0.41 -0.75 4.39 4.08 3hlyA1 THR 334 HB -0.01 0.12 0.09 -0.04 4.32 4.48 3hlyA1 THR 334 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 3hlyA1 ILE 335 H -0.07 0.42 -0.23 -0.55 8.25 7.82 3hlyA1 ILE 335 HA -0.01 0.06 0.44 -0.75 4.18 3.92 3hlyA1 ILE 335 HB -0.29 0.11 0.15 -0.04 1.89 1.82 3hlyA1 ILE 335 HG12 -0.04 -0.00 -0.07 -0.04 1.49 1.35 3hlyA1 ILE 335 HG13 -0.07 0.15 -0.02 -0.04 1.21 1.24 3hlyA1 ILE 335 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3hlyA1 ILE 335 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.63 3hlyA1 PHE 336 H -0.15 0.41 -0.04 -0.55 8.34 8.00 3hlyA1 PHE 336 HA -0.08 0.03 0.31 -0.75 4.62 4.13 3hlyA1 PHE 336 HB2 -0.07 0.04 0.13 -0.04 3.15 3.21 3hlyA1 PHE 336 HB3 -0.11 0.01 -0.04 -0.04 3.06 2.87 3hlyA1 PHE 336 HD2 -0.35 0.03 -0.10 -0.04 7.28 6.82 3hlyA1 PHE 336 HE2 -0.98 -0.03 -0.08 -0.04 7.38 6.26 3hlyA1 PHE 336 HZ -0.24 -0.08 -0.02 -0.04 7.32 6.93 3hlyA1 ALA 337 H 0.11 0.50 -0.22 -0.55 8.40 8.25 3hlyA1 ALA 337 HA 0.07 0.00 0.39 -0.75 4.34 4.05 3hlyA1 ALA 337 HB3 0.05 -0.02 0.08 -0.04 1.41 1.47 3hlyA1 ALA 338 H 0.07 0.29 -0.37 -0.55 8.40 7.84 3hlyA1 ALA 338 HA 0.08 0.11 0.76 -0.75 4.34 4.54 3hlyA1 ALA 338 HB3 0.06 -0.05 0.09 -0.04 1.41 1.47 3hlyA1 ALA 339 H 0.11 0.44 -0.08 -0.55 8.40 8.33 3hlyA1 ALA 339 HA 0.03 0.02 0.39 -0.75 4.34 4.02 3hlyA1 ALA 339 HB3 0.22 -0.03 -0.01 -0.04 1.41 1.55 3hlyA1 HIS 340 H -0.31 0.18 0.17 -0.55 8.41 7.90 3hlyA1 HIS 340 HA 0.06 0.25 0.80 -0.75 4.63 4.99 3hlyA1 HIS 340 HB2 0.04 -0.15 0.15 -0.04 3.26 3.26 3hlyA1 HIS 340 HB3 0.04 0.15 -0.16 -0.04 3.20 3.19 3hlyA1 HIS 340 HD2 0.04 0.17 0.03 -0.04 6.97 7.17 3hlyA1 HIS 340 HE1 0.03 0.04 -0.06 -0.04 7.75 7.72 3hlyA1 ASN 341 H 0.19 0.12 0.17 -0.55 8.53 8.46 3hlyA1 ASN 341 HA 0.09 0.16 0.11 -0.75 4.76 4.35 3hlyA1 ASN 341 HB2 0.07 0.02 0.24 -0.04 2.88 3.17 3hlyA1 ASN 341 HB3 0.08 0.14 0.26 -0.04 2.79 3.22 3hlyA1 ASN 341 HD21 0.04 -0.06 0.05 -0.04 7.03 7.02 3hlyA1 ASN 341 HD22 0.06 0.06 0.09 -0.04 7.74 7.91 3hlyA1 LYS 342 H 0.47 0.08 -0.33 -0.55 8.42 8.08 3hlyA1 LYS 342 HA 0.11 0.18 0.90 -0.75 4.32 4.75 3hlyA1 GLN 343 H -0.04 0.25 -0.12 -0.55 8.47 8.01 3hlyA1 GLN 343 HA 0.01 0.30 1.11 -0.75 4.36 5.03 3hlyA1 GLN 343 HB2 -0.13 -0.02 -0.05 -0.04 2.15 1.90 3hlyA1 GLN 343 HB3 -0.15 0.13 -0.11 -0.04 2.02 1.85 3hlyA1 GLN 343 HG2 -0.36 0.22 0.11 -0.04 2.40 2.33 3hlyA1 GLN 343 HG3 -0.20 -0.10 -0.14 -0.04 2.39 1.92 3hlyA1 GLN 343 HE21 -0.13 0.17 -0.03 -0.04 6.97 6.94 3hlyA1 GLN 343 HE22 -0.18 0.20 -0.08 -0.04 7.69 7.59 3hlyA1 ALA 344 H -0.15 0.42 0.35 -0.55 8.40 8.47 3hlyA1 ALA 344 HA -0.54 0.30 0.86 -0.75 4.34 4.21 3hlyA1 ALA 344 HB3 -0.44 -0.03 -0.08 -0.04 1.41 0.82 3hlyA1 ILE 345 H -0.38 0.58 0.32 -0.55 8.25 8.22 3hlyA1 ILE 345 HA -0.42 0.34 1.08 -0.75 4.18 4.42 3hlyA1 ILE 345 HB -0.61 0.08 -0.12 -0.04 1.89 1.20 3hlyA1 ILE 345 HG12 -0.87 -0.06 -0.18 -0.04 1.49 0.34 3hlyA1 ILE 345 HG13 -0.44 -0.12 -0.46 -0.04 1.21 0.15 3hlyA1 ILE 345 HG23 -0.20 0.04 -0.09 -0.04 0.93 0.64 3hlyA1 ILE 345 HD13 -1.02 0.05 -0.09 -0.04 0.88 -0.22 3hlyA1 GLY 346 H -0.35 0.94 0.45 -0.55 8.43 8.92 3hlyA1 GLY 346 HA2 -0.98 0.09 0.96 -0.51 4.01 3.56 3hlyA1 GLY 346 HA3 -0.96 0.04 0.32 -0.51 4.01 2.90 3hlyA1 LEU 347 H -0.16 0.21 0.12 -0.55 8.37 8.00 3hlyA1 LEU 347 HA -0.00 0.35 1.04 -0.75 4.35 4.99 3hlyA1 LEU 347 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 3hlyA1 LEU 347 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.55 3hlyA1 LEU 347 HG -0.13 0.01 -0.36 -0.04 1.64 1.11 3hlyA1 LEU 347 HD13 0.10 0.01 -0.12 -0.04 0.93 0.87 3hlyA1 LEU 347 HD23 0.01 0.03 -0.10 -0.04 0.89 0.80 3hlyA1 PHE 348 H -0.12 0.57 0.30 -0.55 8.34 8.55 3hlyA1 PHE 348 HA 0.10 0.12 0.79 -0.75 4.62 4.88 3hlyA1 PHE 348 HB2 0.06 0.04 0.07 -0.04 3.15 3.28 3hlyA1 PHE 348 HB3 0.14 0.07 -0.17 -0.04 3.06 3.06 3hlyA1 PHE 348 HD2 0.10 0.11 -0.44 -0.04 7.28 7.01 3hlyA1 PHE 348 HE2 0.08 0.01 -0.19 -0.04 7.38 7.24 3hlyA1 PHE 348 HZ 0.03 0.01 -0.04 -0.04 7.32 7.29 3hlyA1 ASP 349 H 0.18 0.65 0.32 -0.55 8.40 9.00 3hlyA1 ASP 349 HA 0.06 0.00 0.72 -0.75 4.63 4.65 3hlyA1 ASP 349 HB2 0.08 0.02 0.23 -0.04 2.71 3.01 3hlyA1 ASP 349 HB3 0.10 -0.14 0.37 -0.04 2.70 2.98 3hlyA1 SER 350 H 0.06 0.15 0.31 -0.55 8.46 8.43 3hlyA1 SER 350 HA 0.34 0.16 0.51 -0.75 4.49 4.74 3hlyA1 SER 350 HB2 0.09 -0.01 0.11 -0.04 3.95 4.11 3hlyA1 SER 350 HB3 0.11 0.02 0.15 -0.04 3.93 4.16 3hlyA1 TYR 351 H 0.16 0.03 -0.20 -0.55 8.29 7.73 3hlyA1 TYR 351 HA 0.00 0.08 0.27 -0.75 4.56 4.15 3hlyA1 TYR 351 HB2 0.02 0.03 -0.17 -0.04 3.06 2.90 3hlyA1 TYR 351 HB3 0.15 0.05 0.23 -0.04 2.98 3.37 3hlyA1 TYR 351 HD2 0.09 0.00 0.00 -0.04 7.15 7.21 3hlyA1 TYR 351 HE2 0.03 0.00 -0.16 -0.04 6.85 6.68 3hlyA1 GLY 352 H -0.16 -0.04 -0.20 -0.55 8.43 7.49 3hlyA1 GLY 352 HA2 -0.56 0.12 0.51 -0.51 4.01 3.58 3hlyA1 GLY 352 HA3 -1.20 -0.08 0.21 -0.51 4.01 2.44 3hlyA1 GLY 353 H 0.32 0.04 -0.00 -0.55 8.43 8.25 3hlyA1 GLY 353 HA2 -0.02 0.26 0.74 -0.51 4.01 4.47 3hlyA1 GLY 353 HA3 0.11 0.00 0.35 -0.51 4.01 3.97 3hlyA1 ASP 354 H 0.12 0.16 0.04 -0.55 8.40 8.18 3hlyA1 ASP 354 HA 0.05 0.25 0.80 -0.75 4.63 4.97 3hlyA1 ASP 355 H 0.09 0.32 -0.17 -0.55 8.40 8.09 3hlyA1 ASP 355 HA 0.10 -0.10 1.06 -0.75 4.63 4.94 3hlyA1 ASP 355 HB2 0.18 0.12 -0.48 -0.04 2.71 2.49 3hlyA1 ASP 355 HB3 0.34 -0.11 -0.28 -0.04 2.70 2.62 3hlyA1 GLU 356 H 0.07 0.63 -0.04 -0.55 8.60 8.71 3hlyA1 GLU 356 HA 0.04 0.07 0.40 -0.75 4.29 4.06 3hlyA1 GLU 356 HB2 0.06 0.29 0.15 -0.04 2.09 2.55 3hlyA1 GLU 356 HB3 0.06 -0.02 -0.10 -0.04 1.99 1.89 3hlyA1 GLU 356 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 3hlyA1 GLU 356 HG3 0.04 0.07 -0.01 -0.04 2.34 2.39 3hlyA1 PRO 357 HA 0.05 0.06 0.48 -0.51 4.44 4.52 3hlyA1 PRO 357 HB2 0.03 -0.15 0.05 -0.04 2.28 2.17 3hlyA1 PRO 357 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 3hlyA1 PRO 357 HG2 0.02 0.07 0.08 -0.04 2.03 2.17 3hlyA1 PRO 357 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 3hlyA1 PRO 357 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 3hlyA1 PRO 357 HD3 0.03 0.18 0.24 -0.04 3.65 4.06 3hlyA1 ILE 358 H 0.05 0.16 0.14 -0.55 8.25 8.05 3hlyA1 ILE 358 HA 0.06 0.11 0.31 -0.75 4.18 3.90 3hlyA1 ILE 358 HB 0.05 -0.03 0.11 -0.04 1.89 1.98 3hlyA1 ILE 358 HG12 0.05 0.04 -0.13 -0.04 1.49 1.41 3hlyA1 ILE 358 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.17 3hlyA1 ILE 358 HG23 0.05 0.03 -0.23 -0.04 0.93 0.74 3hlyA1 ILE 358 HD13 0.08 -0.00 -0.22 -0.04 0.88 0.69 3hlyA1 ASP 359 H 0.04 0.08 -0.16 -0.55 8.40 7.81 3hlyA1 ASP 359 HA 0.04 0.09 0.29 -0.75 4.63 4.30 3hlyA1 ASP 359 HB2 0.02 -0.00 -0.01 -0.04 2.71 2.68 3hlyA1 ASP 359 HB3 0.02 0.09 0.01 -0.04 2.70 2.77 3hlyA1 ALA 360 H 0.03 0.14 -0.36 -0.55 8.40 7.66 3hlyA1 ALA 360 HA 0.00 0.06 0.39 -0.75 4.34 4.05 3hlyA1 ALA 360 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 3hlyA1 LEU 361 H 0.08 0.34 -0.12 -0.55 8.37 8.12 3hlyA1 LEU 361 HA 0.12 0.06 0.40 -0.75 4.35 4.18 3hlyA1 LEU 361 HB2 0.16 0.07 0.10 -0.04 1.64 1.94 3hlyA1 LEU 361 HB3 0.38 0.02 -0.08 -0.04 1.64 1.91 3hlyA1 LEU 361 HG 0.14 -0.01 -0.07 -0.04 1.64 1.66 3hlyA1 LEU 361 HD13 0.27 0.01 -0.03 -0.04 0.93 1.14 3hlyA1 LEU 361 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.80 3hlyA1 LEU 362 H 0.11 0.57 -0.11 -0.55 8.37 8.39 3hlyA1 LEU 362 HA 0.22 0.03 0.28 -0.75 4.35 4.12 3hlyA1 LEU 362 HB2 0.07 -0.05 0.00 -0.04 1.64 1.63 3hlyA1 LEU 362 HB3 0.06 0.06 0.07 -0.04 1.64 1.78 3hlyA1 LEU 362 HG 0.05 0.04 -0.19 -0.04 1.64 1.49 3hlyA1 LEU 362 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 3hlyA1 LEU 362 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 3hlyA1 ALA 363 H 0.04 0.46 -0.30 -0.55 8.40 8.05 3hlyA1 ALA 363 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3hlyA1 ALA 363 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3hlyA1 GLN 364 H -0.08 0.40 -0.10 -0.55 8.47 8.15 3hlyA1 GLN 364 HA -0.20 -0.00 0.34 -0.75 4.36 3.75 3hlyA1 GLN 364 HB2 -0.33 0.10 0.22 -0.04 2.15 2.10 3hlyA1 GLN 364 HB3 -0.79 0.02 -0.04 -0.04 2.02 1.17 3hlyA1 GLN 364 HG2 -0.54 0.01 0.03 -0.04 2.40 1.85 3hlyA1 GLN 364 HG3 -0.33 -0.03 0.04 -0.04 2.39 2.03 3hlyA1 GLN 364 HE21 -1.22 -0.04 -0.04 -0.04 6.97 5.63 3hlyA1 GLN 364 HE22 -1.09 0.04 -0.03 -0.04 7.69 6.57 3hlyA1 PHE 365 H 0.08 0.45 -0.18 -0.55 8.34 8.14 3hlyA1 PHE 365 HA 0.09 0.09 0.39 -0.75 4.62 4.43 3hlyA1 PHE 365 HB2 0.03 0.03 0.02 -0.04 3.15 3.19 3hlyA1 PHE 365 HB3 0.01 0.03 -0.13 -0.04 3.06 2.92 3hlyA1 PHE 365 HD2 0.08 0.04 -0.19 -0.04 7.28 7.18 3hlyA1 PHE 365 HE2 -0.01 -0.02 -0.15 -0.04 7.38 7.15 3hlyA1 PHE 365 HZ -0.33 -0.04 -0.13 -0.04 7.32 6.78 3hlyA1 ARG 366 H 0.13 0.55 -0.06 -0.55 8.46 8.52 3hlyA1 ARG 366 HA 0.08 0.31 0.53 -0.75 4.34 4.50 3hlyA1 ARG 366 HB2 0.04 0.06 0.18 -0.04 1.90 2.14 3hlyA1 ARG 366 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 3hlyA1 ARG 366 HG2 0.04 0.24 0.09 -0.04 1.67 2.00 3hlyA1 ARG 366 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 3hlyA1 ARG 366 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 3hlyA1 ARG 366 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 3hlyA1 ASN 367 H 0.01 0.51 -0.27 -0.55 8.53 8.24 3hlyA1 ASN 367 HA 0.00 0.02 0.45 -0.75 4.76 4.48 3hlyA1 ASN 367 HB2 -0.05 0.14 0.12 -0.04 2.88 3.05 3hlyA1 ASN 367 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.67 3hlyA1 ASN 367 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 3hlyA1 ASN 367 HD22 -0.06 0.00 -0.09 -0.04 7.74 7.56 3hlyA1 LEU 368 H 0.04 0.32 -0.39 -0.55 8.37 7.79 3hlyA1 LEU 368 HA 0.03 0.04 0.55 -0.75 4.35 4.22 3hlyA1 LEU 368 HB2 0.12 0.07 0.00 -0.04 1.64 1.79 3hlyA1 LEU 368 HB3 0.09 0.01 -0.03 -0.04 1.64 1.67 3hlyA1 LEU 368 HG -0.04 0.08 0.01 -0.04 1.64 1.65 3hlyA1 LEU 368 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 3hlyA1 LEU 368 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 3hlyA1 GLY 369 H 0.05 0.30 -0.70 -0.55 8.43 7.54 3hlyA1 GLY 369 HA2 0.04 0.02 0.27 -0.51 4.01 3.84 3hlyA1 GLY 369 HA3 0.05 0.02 0.66 -0.51 4.01 4.23 3hlyA1 LEU 370 H 0.10 0.42 0.01 -0.55 8.37 8.35 3hlyA1 LEU 370 HA 0.08 0.28 0.74 -0.75 4.35 4.70 3hlyA1 LEU 370 HB2 0.11 -0.14 -0.17 -0.04 1.64 1.40 3hlyA1 LEU 370 HB3 -0.07 0.03 -0.08 -0.04 1.64 1.48 3hlyA1 LEU 370 HG -0.02 0.25 -0.10 -0.04 1.64 1.73 3hlyA1 LEU 370 HD13 0.21 -0.08 -0.29 -0.04 0.93 0.73 3hlyA1 LEU 370 HD23 -0.11 -0.06 -0.30 -0.04 0.89 0.38 3hlyA1 HIS 371 H 0.13 0.38 0.22 -0.55 8.41 8.60 3hlyA1 HIS 371 HA -0.05 0.11 0.85 -0.75 4.63 4.79 3hlyA1 HIS 371 HB2 -0.09 -0.10 0.13 -0.04 3.26 3.17 3hlyA1 HIS 371 HB3 -0.06 0.04 0.02 -0.04 3.20 3.16 3hlyA1 HIS 371 HD2 -0.18 -0.01 -0.05 -0.04 6.97 6.69 3hlyA1 HIS 371 HE1 -0.06 0.08 -0.19 -0.04 7.75 7.54 3hlyA1 THR 372 H -0.04 0.08 0.13 -0.55 8.28 7.91 3hlyA1 THR 372 HA -0.25 0.20 0.71 -0.75 4.39 4.30 3hlyA1 THR 372 HB -0.15 0.13 0.10 -0.04 4.32 4.35 3hlyA1 THR 372 HG23 -0.05 -0.02 0.06 -0.04 1.22 1.17 3hlyA1 ALA 373 H -0.47 0.64 0.10 -0.55 8.40 8.13 3hlyA1 ALA 373 HA -0.28 0.17 0.51 -0.75 4.34 3.98 3hlyA1 ALA 373 HB3 -0.40 -0.03 -0.20 -0.04 1.41 0.73 3hlyA1 PHE 374 H -0.42 0.25 0.02 -0.55 8.34 7.64 3hlyA1 PHE 374 HA 0.02 0.12 0.32 -0.75 4.62 4.33 3hlyA1 PHE 374 HB2 0.04 0.02 0.08 -0.04 3.15 3.25 3hlyA1 PHE 374 HB3 0.07 0.18 0.07 -0.04 3.06 3.33 3hlyA1 PHE 374 HD2 0.03 0.25 -0.40 -0.04 7.28 7.12 3hlyA1 PHE 374 HE2 0.05 0.06 -0.18 -0.04 7.38 7.27 3hlyA1 PHE 374 HZ 0.08 -0.02 -0.23 -0.04 7.32 7.12 3hlyA1 PRO 375 HA 0.08 0.09 0.52 -0.51 4.44 4.63 3hlyA1 PRO 375 HB2 0.10 -0.00 0.05 -0.04 2.28 2.39 3hlyA1 PRO 375 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 3hlyA1 PRO 375 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 3hlyA1 PRO 375 HG3 0.08 0.05 0.04 -0.04 2.03 2.15 3hlyA1 PRO 375 HD2 0.18 0.09 0.17 -0.04 3.68 4.07 3hlyA1 PRO 375 HD3 0.17 0.15 0.12 -0.04 3.65 4.05 3hlyA1 PRO 376 HA 0.18 0.16 0.47 -0.51 4.44 4.74 3hlyA1 PRO 376 HB2 0.07 -0.05 0.03 -0.04 2.28 2.28 3hlyA1 PRO 376 HB3 0.07 -0.06 -0.01 -0.04 2.02 1.98 3hlyA1 PRO 376 HG2 0.03 -0.00 0.06 -0.04 2.03 2.08 3hlyA1 PRO 376 HG3 0.02 0.07 0.12 -0.04 2.03 2.19 3hlyA1 PRO 376 HD2 0.05 0.05 0.20 -0.04 3.68 3.95 3hlyA1 PRO 376 HD3 0.03 0.20 0.28 -0.04 3.65 4.12 3hlyA1 ILE 377 H 0.25 0.59 0.34 -0.55 8.25 8.89 3hlyA1 ILE 377 HA 0.07 0.17 0.76 -0.75 4.18 4.42 3hlyA1 ILE 377 HB 0.20 -0.10 0.32 -0.04 1.89 2.28 3hlyA1 ILE 377 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.34 3hlyA1 ILE 377 HG13 0.16 0.18 -0.01 -0.04 1.21 1.51 3hlyA1 ILE 377 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.73 3hlyA1 ILE 377 HD13 -0.22 -0.02 -0.05 -0.04 0.88 0.55 3hlyA1 ARG 378 H 0.04 0.33 0.09 -0.55 8.46 8.36 3hlyA1 ARG 378 HA 0.05 -0.02 0.67 -0.75 4.34 4.28 3hlyA1 ARG 378 HB2 0.01 0.04 0.16 -0.04 1.90 2.06 3hlyA1 ARG 378 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 3hlyA1 ARG 378 HG2 0.05 -0.09 -0.15 -0.04 1.67 1.44 3hlyA1 ARG 378 HG3 0.05 0.20 -0.13 -0.04 1.67 1.75 3hlyA1 ARG 378 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 3hlyA1 ARG 378 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3hlyA1 VAL 379 H 0.02 0.15 0.25 -0.55 8.24 8.11 3hlyA1 VAL 379 HA -0.13 0.15 0.91 -0.75 4.13 4.30 3hlyA1 VAL 379 HB -0.29 0.08 0.05 -0.04 2.12 1.92 3hlyA1 VAL 379 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 3hlyA1 VAL 379 HG23 0.02 -0.02 0.09 -0.04 0.95 0.99 3hlyA1 LYS 380 H -0.16 0.21 0.04 -0.55 8.42 7.95 3hlyA1 LYS 380 HA -0.03 0.18 0.84 -0.75 4.32 4.56 3hlyA1 ASP 381 H -0.78 0.31 -0.14 -0.55 8.40 7.24 3hlyA1 ASP 381 HA -0.29 0.08 0.30 -0.75 4.63 3.97 3hlyA1 GLN 382 H -0.14 0.13 0.10 -0.55 8.47 8.01 3hlyA1 GLN 382 HA -0.34 0.11 0.42 -0.75 4.36 3.80 3hlyA1 GLN 382 HB2 0.03 0.00 0.13 -0.04 2.15 2.27 3hlyA1 GLN 382 HB3 -0.09 -0.05 0.11 -0.04 2.02 1.95 3hlyA1 GLN 382 HG2 -0.17 0.16 -0.24 -0.04 2.40 2.11 3hlyA1 GLN 382 HG3 0.04 0.00 0.02 -0.04 2.39 2.42 3hlyA1 GLN 382 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 3hlyA1 GLN 382 HE22 0.02 0.08 -0.06 -0.04 7.69 7.70 3hlyA1 PRO 383 HA -0.48 -0.07 0.45 -0.51 4.44 3.83 3hlyA1 PRO 383 HB2 -0.67 -0.00 0.11 -0.04 2.28 1.68 3hlyA1 PRO 383 HB3 -0.87 0.01 0.04 -0.04 2.02 1.16 3hlyA1 PRO 383 HG2 -0.53 0.00 0.09 -0.04 2.03 1.55 3hlyA1 PRO 383 HG3 -0.45 0.06 0.10 -0.04 2.03 1.69 3hlyA1 PRO 383 HD2 -1.87 0.06 0.21 -0.04 3.68 2.04 3hlyA1 PRO 383 HD3 -0.75 0.23 0.27 -0.04 3.65 3.35 3hlyA1 THR 384 H -0.32 -0.00 0.23 -0.55 8.28 7.64 3hlyA1 THR 384 HA -0.10 0.28 0.75 -0.75 4.39 4.56 3hlyA1 THR 384 HB -0.07 -0.08 0.22 -0.04 4.32 4.35 3hlyA1 THR 384 HG23 -0.11 0.09 0.03 -0.04 1.22 1.19 3hlyA1 GLU 385 H -0.01 0.23 0.17 -0.55 8.60 8.44 3hlyA1 GLU 385 HA 0.19 0.13 0.41 -0.75 4.29 4.27 3hlyA1 GLU 385 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3hlyA1 GLU 385 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 3hlyA1 GLU 385 HG2 0.05 -0.03 0.10 -0.04 2.34 2.41 3hlyA1 GLU 385 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 3hlyA1 ALA 386 H -0.06 0.07 -0.17 -0.55 8.40 7.69 3hlyA1 ALA 386 HA -0.04 0.13 0.37 -0.75 4.34 4.05 3hlyA1 ALA 386 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3hlyA1 ILE 387 H -0.19 0.03 -0.21 -0.55 8.25 7.32 3hlyA1 ILE 387 HA -0.16 0.09 0.39 -0.75 4.18 3.76 3hlyA1 ILE 387 HB -0.51 0.08 0.13 -0.04 1.89 1.56 3hlyA1 ILE 387 HG12 -0.21 -0.09 0.07 -0.04 1.49 1.22 3hlyA1 ILE 387 HG13 -0.29 0.03 0.05 -0.04 1.21 0.95 3hlyA1 ILE 387 HG23 -0.32 0.02 -0.15 -0.04 0.93 0.44 3hlyA1 ILE 387 HD13 -0.15 0.03 -0.03 -0.04 0.88 0.69 3hlyA1 TYR 388 H -0.23 0.43 -0.25 -0.55 8.29 7.69 3hlyA1 TYR 388 HA -0.11 0.03 0.44 -0.75 4.56 4.17 3hlyA1 TYR 388 HB2 -0.07 0.07 0.11 -0.04 3.06 3.13 3hlyA1 TYR 388 HB3 -0.07 -0.00 0.02 -0.04 2.98 2.89 3hlyA1 TYR 388 HD2 -0.08 -0.04 -0.14 -0.04 7.15 6.85 3hlyA1 TYR 388 HE2 -0.04 -0.01 -0.24 -0.04 6.85 6.52 3hlyA1 GLN 389 H 0.00 0.48 -0.23 -0.55 8.47 8.18 3hlyA1 GLN 389 HA -0.01 0.05 0.48 -0.75 4.36 4.13 3hlyA1 GLN 389 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 3hlyA1 GLN 389 HB3 -0.03 0.13 0.16 -0.04 2.02 2.24 3hlyA1 GLN 389 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 3hlyA1 GLN 389 HG3 -0.03 -0.01 -0.15 -0.04 2.39 2.16 3hlyA1 GLN 389 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 3hlyA1 GLN 389 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 3hlyA1 GLN 390 H -0.07 0.41 -0.17 -0.55 8.47 8.09 3hlyA1 GLN 390 HA -0.07 0.05 0.46 -0.75 4.36 4.04 3hlyA1 GLN 390 HB2 -0.07 0.01 0.10 -0.04 2.15 2.15 3hlyA1 GLN 390 HB3 -0.10 0.11 0.14 -0.04 2.02 2.13 3hlyA1 GLN 390 HG2 -0.09 0.01 -0.15 -0.04 2.40 2.12 3hlyA1 GLN 390 HG3 -0.06 -0.00 0.03 -0.04 2.39 2.32 3hlyA1 GLN 390 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3hlyA1 GLN 390 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 3hlyA1 CYS 391 H -0.10 0.47 -0.14 -0.55 8.50 8.18 3hlyA1 CYS 391 HA -0.24 0.05 0.45 -0.75 4.58 4.08 3hlyA1 CYS 391 HB2 -0.05 0.13 0.12 -0.04 2.97 3.12 3hlyA1 CYS 391 HB3 -0.16 -0.03 -0.13 -0.04 2.97 2.60 3hlyA1 GLU 392 H -0.07 0.48 -0.24 -0.55 8.60 8.23 3hlyA1 GLU 392 HA -0.09 0.19 0.47 -0.75 4.29 4.11 3hlyA1 GLU 392 HB2 -0.05 0.02 0.15 -0.04 2.09 2.18 3hlyA1 GLU 392 HB3 -0.05 0.08 0.16 -0.04 1.99 2.15 3hlyA1 GLU 392 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.11 3hlyA1 GLU 392 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 3hlyA1 GLU 393 H -0.08 0.58 -0.13 -0.55 8.60 8.42 3hlyA1 GLU 393 HA -0.06 0.03 0.45 -0.75 4.29 3.97 3hlyA1 GLU 393 HB2 -0.05 0.05 0.12 -0.04 2.09 2.17 3hlyA1 GLU 393 HB3 -0.07 0.05 0.11 -0.04 1.99 2.05 3hlyA1 GLU 393 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.24 3hlyA1 GLU 393 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.19 3hlyA1 SER 394 H -0.20 0.53 -0.28 -0.55 8.46 7.96 3hlyA1 SER 394 HA -0.18 0.02 0.44 -0.75 4.49 4.02 3hlyA1 SER 394 HB2 -0.72 0.08 0.12 -0.04 3.95 3.39 3hlyA1 SER 394 HB3 -1.79 -0.06 -0.03 -0.04 3.93 2.01 3hlyA1 GLY 395 H -0.20 0.48 -0.21 -0.55 8.43 7.96 3hlyA1 GLY 395 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 3hlyA1 GLY 395 HA3 -0.06 0.18 0.33 -0.51 4.01 3.95 3hlyA1 THR 396 H -0.05 0.46 -0.20 -0.55 8.28 7.93 3hlyA1 THR 396 HA -0.01 0.19 0.34 -0.75 4.39 4.15 3hlyA1 THR 396 HB -0.04 0.09 0.18 -0.04 4.32 4.51 3hlyA1 THR 396 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 3hlyA1 ASP 397 H 0.01 0.52 -0.21 -0.55 8.40 8.17 3hlyA1 ASP 397 HA -0.04 -0.01 0.37 -0.75 4.63 4.21 3hlyA1 ASP 397 HB2 0.16 0.10 0.18 -0.04 2.71 3.11 3hlyA1 ASP 397 HB3 0.27 -0.03 0.04 -0.04 2.70 2.95 3hlyA1 LEU 398 H 0.19 0.53 -0.14 -0.55 8.37 8.41 3hlyA1 LEU 398 HA 0.36 0.11 0.45 -0.75 4.35 4.52 3hlyA1 LEU 398 HB2 0.43 0.03 0.02 -0.04 1.64 2.09 3hlyA1 LEU 398 HB3 0.22 0.05 0.10 -0.04 1.64 1.97 3hlyA1 LEU 398 HG 0.13 0.01 -0.30 -0.04 1.64 1.44 3hlyA1 LEU 398 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 3hlyA1 LEU 398 HD23 0.16 -0.04 -0.17 -0.04 0.89 0.80 3hlyA1 GLY 399 H 0.09 0.52 -0.32 -0.55 8.43 8.18 3hlyA1 GLY 399 HA2 0.07 -0.01 0.35 -0.51 4.01 3.90 3hlyA1 GLY 399 HA3 0.04 0.10 0.32 -0.51 4.01 3.96 3hlyA1 GLN 400 H -0.02 0.65 -0.02 -0.55 8.47 8.54 3hlyA1 GLN 400 HA -0.06 0.03 0.48 -0.75 4.36 4.06 3hlyA1 GLN 400 HB2 -0.24 0.07 0.14 -0.04 2.15 2.08 3hlyA1 GLN 400 HB3 -0.25 -0.06 0.04 -0.04 2.02 1.70 3hlyA1 GLN 400 HG2 -0.08 -0.02 0.05 -0.04 2.40 2.30 3hlyA1 GLN 400 HG3 -0.07 0.17 0.10 -0.04 2.39 2.55 3hlyA1 GLN 400 HE21 -0.09 -0.06 -0.02 -0.04 6.97 6.76 3hlyA1 GLN 400 HE22 -0.08 0.02 -0.00 -0.04 7.69 7.59 3hlyA1 TRP 401 H 0.11 0.57 -0.25 -0.55 7.97 7.84 3hlyA1 TRP 401 HA 0.03 -0.03 0.36 -0.75 4.62 4.23 3hlyA1 TRP 401 HB2 0.05 0.16 0.18 -0.04 3.23 3.59 3hlyA1 TRP 401 HB3 0.06 -0.04 0.02 -0.04 3.23 3.23 3hlyA1 TRP 401 HD1 0.07 0.07 -0.20 -0.04 7.22 7.12 3hlyA1 TRP 401 HE1 0.05 -0.09 -0.03 -0.04 10.20 10.09 3hlyA1 TRP 401 HE3 0.03 0.03 0.05 -0.04 7.59 7.67 3hlyA1 TRP 401 HZ2 0.03 -0.06 -0.02 -0.04 7.44 7.35 3hlyA1 TRP 401 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 3hlyA1 TRP 401 HH2 0.02 -0.05 -0.01 -0.04 7.19 7.11 3hlyA1 LEU 402 H 0.18 0.39 -0.31 -0.55 8.37 8.08 3hlyA1 LEU 402 HA 0.14 0.09 0.61 -0.75 4.35 4.44 3hlyA1 LEU 402 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 3hlyA1 LEU 402 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.65 3hlyA1 LEU 402 HG 0.15 0.15 0.01 -0.04 1.64 1.91 3hlyA1 LEU 402 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.76 3hlyA1 LEU 402 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.88 3hlyA1 THR 403 H 0.05 0.76 0.10 -0.55 8.28 8.64 3hlyA1 THR 403 HA 0.03 0.00 0.34 -0.75 4.39 4.00 3hlyA1 THR 403 HB -0.01 0.00 0.10 -0.04 4.32 4.37 3hlyA1 THR 403 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.18 3hlyA1 ARG 404 H 0.06 0.27 -0.64 -0.55 8.46 7.59 3hlyA1 ARG 404 HA 0.02 0.12 0.82 -0.75 4.34 4.54 3hlyA1 ARG 404 HB2 0.03 0.14 0.07 -0.04 1.90 2.10 3hlyA1 ARG 404 HB3 0.03 -0.09 0.03 -0.04 1.80 1.73 3hlyA1 ARG 404 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.53 3hlyA1 ARG 404 HG3 -0.06 0.00 -0.09 -0.04 1.67 1.48 3hlyA1 ARG 404 HD2 -0.27 0.10 -0.09 -0.04 3.22 2.91 3hlyA1 ARG 404 HD3 -0.16 -0.06 -0.02 -0.04 3.22 2.93 3hlyA1 ALA 405 H 0.11 0.31 -0.21 -0.55 8.40 8.06 3hlyA1 ALA 405 HA 0.09 0.03 0.62 -0.75 4.34 4.32 3hlyA1 ALA 405 HB3 0.12 0.00 0.23 -0.04 1.41 1.72 3hlyA1 ASP 406 H 0.05 0.35 -1.03 -0.55 8.40 7.21 3hlyA1 ASP 406 HA 0.04 0.12 0.45 -0.75 4.63 4.48