============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 12 1.000 14.101 18.463 -3.949 -99.200 -91.000 TYR 21 0.840 -2.905 8.988 9.727 -99.200 -91.000 TYR 31 0.840 0.198 -6.793 7.116 -99.200 -91.000 PHE 34 1.000 -1.225 -11.326 0.811 -99.200 -91.000 TYR 37 0.840 -10.193 -9.157 -1.651 -99.200 -91.000 HIS 39 0.900 -6.626 -19.018 -6.603 -99.200 -91.000 HIS 58 0.900 -7.324 8.885 6.376 -99.200 -91.000 PHE 63 1.000 0.153 14.781 6.767 -99.200 -91.000 PHE 69 1.000 7.325 14.106 -5.732 -99.200 -91.000 PHE 75 1.000 -0.052 2.875 -0.754 -99.200 -91.000 PHE 83 1.000 1.985 -5.857 -1.619 -99.200 -91.000 TYR 91 0.840 5.518 -18.573 -2.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whuA4 GLY 267 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.63 1whuA4 GLY 267 HA3 -0.01 -0.12 0.22 -0.51 4.01 3.59 1whuA4 SER 268 H -0.01 0.04 0.08 -0.55 8.46 8.01 1whuA4 SER 268 HA -0.01 0.05 0.42 -0.75 4.49 4.19 1whuA4 SER 268 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1whuA4 SER 268 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 1whuA4 SER 269 H -0.03 0.10 0.12 -0.55 8.46 8.11 1whuA4 SER 269 HA -0.05 0.17 0.87 -0.75 4.49 4.73 1whuA4 SER 269 HB2 -0.07 -0.08 0.20 -0.04 3.95 3.96 1whuA4 SER 269 HB3 -0.13 0.08 0.03 -0.04 3.93 3.87 1whuA4 GLY 270 H -0.04 0.19 -0.02 -0.55 8.43 8.01 1whuA4 GLY 270 HA2 -0.03 0.13 0.50 -0.51 4.01 4.10 1whuA4 GLY 270 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.77 1whuA4 SER 271 H -0.02 0.03 0.13 -0.55 8.46 8.05 1whuA4 SER 271 HA -0.03 0.25 0.87 -0.75 4.49 4.82 1whuA4 SER 271 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 1whuA4 SER 271 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.95 1whuA4 SER 272 H -0.01 -0.02 0.12 -0.55 8.46 7.99 1whuA4 SER 272 HA -0.01 0.17 0.75 -0.75 4.49 4.65 1whuA4 SER 272 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.03 1whuA4 SER 272 HB3 -0.01 0.05 0.00 -0.04 3.93 3.94 1whuA4 GLY 273 H -0.01 0.33 0.16 -0.55 8.43 8.36 1whuA4 GLY 273 HA2 -0.01 0.18 0.78 -0.51 4.01 4.45 1whuA4 GLY 273 HA3 -0.02 0.01 0.19 -0.51 4.01 3.68 1whuA4 PRO 274 HA 0.00 0.08 0.42 -0.51 4.44 4.43 1whuA4 PRO 274 HB2 0.00 0.02 0.01 -0.04 2.28 2.28 1whuA4 PRO 274 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1whuA4 PRO 274 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1whuA4 PRO 274 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1whuA4 PRO 274 HD2 -0.01 0.10 0.22 -0.04 3.68 3.96 1whuA4 PRO 274 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 1whuA4 GLN 275 H 0.01 -0.03 -0.41 -0.55 8.47 7.50 1whuA4 GLN 275 HA 0.03 0.06 0.47 -0.75 4.36 4.17 1whuA4 GLN 275 HB2 0.02 -0.03 0.04 -0.04 2.15 2.13 1whuA4 GLN 275 HB3 0.03 0.04 -0.09 -0.04 2.02 1.95 1whuA4 GLN 275 HG2 0.13 0.20 0.05 -0.04 2.40 2.74 1whuA4 GLN 275 HG3 0.07 -0.05 0.10 -0.04 2.39 2.47 1whuA4 GLN 275 HE21 0.03 0.09 -0.02 -0.04 6.97 7.02 1whuA4 GLN 275 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 1whuA4 LYS 276 H 0.10 0.05 0.14 -0.55 8.42 8.16 1whuA4 LYS 276 HA 0.01 0.13 0.61 -0.75 4.32 4.32 1whuA4 LYS 276 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 1whuA4 LYS 276 HB3 0.07 -0.04 0.06 -0.04 1.79 1.85 1whuA4 LYS 276 HG2 -0.33 -0.03 -0.01 -0.04 1.46 1.05 1whuA4 LYS 276 HG3 -0.26 0.16 0.06 -0.04 1.46 1.38 1whuA4 LYS 276 HD2 -0.08 -0.02 0.09 -0.04 1.69 1.65 1whuA4 LYS 276 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.61 1whuA4 LYS 276 HE2 -0.15 -0.02 0.03 -0.04 2.99 2.80 1whuA4 LYS 276 HE3 -0.15 0.03 0.05 -0.04 2.99 2.87 1whuA4 ILE 277 H -0.03 0.11 0.17 -0.55 8.25 7.95 1whuA4 ILE 277 HA 0.26 0.16 0.73 -0.75 4.18 4.57 1whuA4 ILE 277 HB 0.04 -0.03 0.05 -0.04 1.89 1.90 1whuA4 ILE 277 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 1whuA4 ILE 277 HG13 0.05 0.00 0.01 -0.04 1.21 1.23 1whuA4 ILE 277 HG23 0.24 -0.03 -0.04 -0.04 0.93 1.07 1whuA4 ILE 277 HD13 0.01 0.03 -0.11 -0.04 0.88 0.76 1whuA4 PHE 278 H 0.55 0.21 0.15 -0.55 8.34 8.70 1whuA4 PHE 278 HA 0.06 0.15 0.90 -0.75 4.62 4.99 1whuA4 PHE 278 HB2 0.18 -0.03 0.01 -0.04 3.15 3.26 1whuA4 PHE 278 HB3 0.06 0.05 0.01 -0.04 3.06 3.14 1whuA4 PHE 278 HD2 0.07 -0.05 -0.19 -0.04 7.28 7.06 1whuA4 PHE 278 HE2 0.03 0.06 -0.10 -0.04 7.38 7.32 1whuA4 PHE 278 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.22 1whuA4 THR 279 H 0.09 0.10 0.12 -0.55 8.28 8.04 1whuA4 THR 279 HA 0.01 0.12 0.51 -0.75 4.39 4.28 1whuA4 THR 279 HB -0.01 0.06 0.08 -0.04 4.32 4.40 1whuA4 THR 279 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1whuA4 PRO 280 HA -0.20 0.03 0.41 -0.51 4.44 4.17 1whuA4 PRO 280 HB2 -0.13 0.02 -0.04 -0.04 2.28 2.09 1whuA4 PRO 280 HB3 -0.22 0.11 0.18 -0.04 2.02 2.04 1whuA4 PRO 280 HG2 -0.07 -0.01 -0.07 -0.04 2.03 1.84 1whuA4 PRO 280 HG3 -0.09 0.07 -0.26 -0.04 2.03 1.72 1whuA4 PRO 280 HD2 -0.05 0.07 0.16 -0.04 3.68 3.82 1whuA4 PRO 280 HD3 -0.11 0.20 0.14 -0.04 3.65 3.84 1whuA4 SER 281 H -0.15 0.10 0.09 -0.55 8.46 7.96 1whuA4 SER 281 HA -0.06 0.12 0.49 -0.75 4.49 4.28 1whuA4 SER 281 HB2 -0.13 0.07 0.14 -0.04 3.95 3.98 1whuA4 SER 281 HB3 -0.25 -0.11 0.09 -0.04 3.93 3.62 1whuA4 ALA 282 H -0.04 0.25 0.22 -0.55 8.40 8.28 1whuA4 ALA 282 HA -0.04 0.10 0.38 -0.75 4.34 4.03 1whuA4 ALA 282 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1whuA4 GLU 283 H -0.03 0.10 -0.16 -0.55 8.60 7.97 1whuA4 GLU 283 HA 0.05 0.09 0.32 -0.75 4.29 4.00 1whuA4 GLU 283 HB2 0.15 0.08 0.01 -0.04 2.09 2.29 1whuA4 GLU 283 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1whuA4 GLU 283 HG2 -0.07 -0.19 -0.06 -0.04 2.34 1.97 1whuA4 GLU 283 HG3 -0.06 0.09 -0.20 -0.04 2.34 2.13 1whuA4 ILE 284 H -0.22 0.12 -0.53 -0.55 8.25 7.07 1whuA4 ILE 284 HA -0.16 0.12 0.48 -0.75 4.18 3.86 1whuA4 ILE 284 HB -0.35 0.12 0.04 -0.04 1.89 1.66 1whuA4 ILE 284 HG12 -4.06 0.07 -0.06 -0.04 1.49 -2.60 1whuA4 ILE 284 HG13 -0.91 -0.13 -0.04 -0.04 1.21 0.09 1whuA4 ILE 284 HG23 -0.26 -0.01 -0.08 -0.04 0.93 0.54 1whuA4 ILE 284 HD13 -0.52 0.00 -0.05 -0.04 0.88 0.28 1whuA4 VAL 285 H -0.08 0.39 -0.07 -0.55 8.24 7.93 1whuA4 VAL 285 HA -0.01 0.01 0.31 -0.75 4.13 3.68 1whuA4 VAL 285 HB -0.02 0.05 0.17 -0.04 2.12 2.28 1whuA4 VAL 285 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1whuA4 VAL 285 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.82 1whuA4 LYS 286 H 0.03 0.54 -0.08 -0.55 8.42 8.36 1whuA4 LYS 286 HA 0.03 0.02 0.31 -0.75 4.32 3.93 1whuA4 LYS 286 HB2 0.09 0.12 0.05 -0.04 1.87 2.08 1whuA4 LYS 286 HB3 0.08 -0.00 -0.03 -0.04 1.79 1.80 1whuA4 LYS 286 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 1whuA4 LYS 286 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1whuA4 LYS 286 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 1whuA4 LYS 286 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1whuA4 LYS 286 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1whuA4 LYS 286 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1whuA4 TYR 287 H 0.22 0.28 -0.47 -0.55 8.29 7.77 1whuA4 TYR 287 HA 0.08 0.03 0.53 -0.75 4.56 4.44 1whuA4 TYR 287 HB2 0.16 0.04 0.12 -0.04 3.06 3.34 1whuA4 TYR 287 HB3 0.21 0.13 0.14 -0.04 2.98 3.41 1whuA4 TYR 287 HD2 0.18 0.00 -0.03 -0.04 7.15 7.26 1whuA4 TYR 287 HE2 0.16 0.04 -0.04 -0.04 6.85 6.98 1whuA4 THR 288 H 0.14 0.71 0.06 -0.55 8.28 8.64 1whuA4 THR 288 HA 0.05 -0.03 0.36 -0.75 4.39 4.02 1whuA4 THR 288 HB 0.01 0.08 0.03 -0.04 4.32 4.39 1whuA4 THR 288 HG23 0.13 -0.03 0.04 -0.04 1.22 1.32 1whuA4 LYS 289 H -0.01 0.40 -0.86 -0.55 8.42 7.40 1whuA4 LYS 289 HA -0.08 0.00 0.57 -0.75 4.32 4.06 1whuA4 LYS 289 HB2 -0.01 0.37 0.15 -0.04 1.87 2.33 1whuA4 LYS 289 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 1whuA4 LYS 289 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.34 1whuA4 LYS 289 HG3 -0.06 -0.04 -0.10 -0.04 1.46 1.22 1whuA4 LYS 289 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 1whuA4 LYS 289 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1whuA4 LYS 289 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 1whuA4 LYS 289 HE3 -0.04 -0.03 -0.12 -0.04 2.99 2.75 1whuA4 ILE 290 H -0.09 0.37 0.07 -0.55 8.25 8.06 1whuA4 ILE 290 HA -0.06 0.02 0.39 -0.75 4.18 3.78 1whuA4 ILE 290 HB -0.28 0.14 0.17 -0.04 1.89 1.87 1whuA4 ILE 290 HG12 0.04 -0.01 0.07 -0.04 1.49 1.54 1whuA4 ILE 290 HG13 -0.01 -0.02 0.07 -0.04 1.21 1.21 1whuA4 ILE 290 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1whuA4 ILE 290 HD13 0.03 -0.05 0.15 -0.04 0.88 0.97 1whuA4 ILE 291 H -0.17 0.19 -0.69 -0.55 8.25 7.03 1whuA4 ILE 291 HA -0.14 0.15 0.76 -0.75 4.18 4.20 1whuA4 ILE 291 HB -0.14 -0.04 -0.02 -0.04 1.89 1.64 1whuA4 ILE 291 HG12 -0.09 0.04 0.04 -0.04 1.49 1.44 1whuA4 ILE 291 HG13 0.05 0.02 0.04 -0.04 1.21 1.28 1whuA4 ILE 291 HG23 -0.44 0.02 -0.13 -0.04 0.93 0.34 1whuA4 ILE 291 HD13 0.11 -0.00 -0.04 -0.04 0.88 0.90 1whuA4 ALA 292 H -0.03 0.52 0.04 -0.55 8.40 8.39 1whuA4 ALA 292 HA 0.13 -0.02 0.46 -0.75 4.34 4.15 1whuA4 ALA 292 HB3 -0.17 -0.01 0.13 -0.04 1.41 1.32 1whuA4 MET 293 H -0.06 0.48 0.06 -0.55 8.47 8.41 1whuA4 MET 293 HA -0.04 0.01 0.31 -0.75 4.52 4.04 1whuA4 MET 293 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 1whuA4 MET 293 HB3 0.02 -0.10 0.09 -0.04 2.03 2.00 1whuA4 MET 293 HG2 0.20 -0.01 -0.18 -0.04 2.63 2.61 1whuA4 MET 293 HG3 0.26 -0.01 -0.03 -0.04 2.56 2.74 1whuA4 MET 293 HE3 0.01 -0.01 -0.06 -0.04 2.10 1.99 1whuA4 GLU 294 H 0.02 0.25 -0.23 -0.55 8.60 8.09 1whuA4 GLU 294 HA 0.06 0.02 0.28 -0.75 4.29 3.91 1whuA4 GLU 294 HB2 -0.02 0.14 0.10 -0.04 2.09 2.27 1whuA4 GLU 294 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1whuA4 GLU 294 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 1whuA4 GLU 294 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1whuA4 LYS 295 H 0.00 0.38 -0.15 -0.55 8.42 8.10 1whuA4 LYS 295 HA 0.01 -0.05 0.38 -0.75 4.32 3.91 1whuA4 LYS 295 HB2 0.05 0.06 0.21 -0.04 1.87 2.14 1whuA4 LYS 295 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1whuA4 LYS 295 HG2 -0.01 0.01 0.17 -0.04 1.46 1.58 1whuA4 LYS 295 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1whuA4 LYS 295 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1whuA4 LYS 295 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1whuA4 LYS 295 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1whuA4 LYS 295 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 1whuA4 LEU 296 H 0.01 0.68 -0.01 -0.55 8.37 8.50 1whuA4 LEU 296 HA -0.03 -0.09 0.36 -0.75 4.35 3.83 1whuA4 LEU 296 HB2 -0.21 0.20 0.16 -0.04 1.64 1.75 1whuA4 LEU 296 HB3 -0.37 -0.08 0.01 -0.04 1.64 1.16 1whuA4 LEU 296 HG 0.07 0.04 0.16 -0.04 1.64 1.87 1whuA4 LEU 296 HD13 -0.15 -0.07 -0.21 -0.04 0.93 0.45 1whuA4 LEU 296 HD23 0.21 -0.03 0.06 -0.04 0.89 1.09 1whuA4 TYR 297 H 0.01 0.74 -0.26 -0.55 8.29 8.23 1whuA4 TYR 297 HA -0.13 0.01 0.47 -0.75 4.56 4.15 1whuA4 TYR 297 HB2 -0.09 0.17 0.13 -0.04 3.06 3.24 1whuA4 TYR 297 HB3 -0.09 -0.10 -0.02 -0.04 2.98 2.73 1whuA4 TYR 297 HD2 -0.15 -0.00 -0.12 -0.04 7.15 6.83 1whuA4 TYR 297 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.58 1whuA4 ALA 298 H 0.05 0.65 -0.02 -0.55 8.40 8.53 1whuA4 ALA 298 HA -0.01 -0.00 0.49 -0.75 4.34 4.07 1whuA4 ALA 298 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.43 1whuA4 VAL 299 H -0.05 0.55 0.11 -0.55 8.24 8.29 1whuA4 VAL 299 HA -0.54 -0.04 0.33 -0.75 4.13 3.13 1whuA4 VAL 299 HB 0.08 -0.05 0.06 -0.04 2.12 2.18 1whuA4 VAL 299 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.89 1whuA4 VAL 299 HG23 0.04 0.05 -0.12 -0.04 0.95 0.88 1whuA4 PHE 300 H 0.04 0.21 -0.92 -0.55 8.34 7.13 1whuA4 PHE 300 HA -0.06 0.16 0.45 -0.75 4.62 4.42 1whuA4 PHE 300 HB2 -0.19 0.21 0.12 -0.04 3.15 3.24 1whuA4 PHE 300 HB3 -0.09 0.07 0.06 -0.04 3.06 3.06 1whuA4 PHE 300 HD2 -0.17 -0.00 -0.20 -0.04 7.28 6.87 1whuA4 PHE 300 HE2 -0.03 -0.05 -0.06 -0.04 7.38 7.21 1whuA4 PHE 300 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1whuA4 THR 301 H 0.10 0.49 0.01 -0.55 8.28 8.33 1whuA4 THR 301 HA 0.13 0.01 0.32 -0.75 4.39 4.09 1whuA4 THR 301 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1whuA4 THR 301 HG23 0.01 -0.06 -0.09 -0.04 1.22 1.04 1whuA4 ASP 302 H -0.18 0.39 -0.47 -0.55 8.40 7.59 1whuA4 ASP 302 HA -0.04 0.07 0.60 -0.75 4.63 4.51 1whuA4 ASP 302 HB2 -0.20 -0.03 -0.00 -0.04 2.71 2.43 1whuA4 ASP 302 HB3 -0.84 -0.00 0.07 -0.04 2.70 1.89 1whuA4 TYR 303 H -0.56 0.46 -0.03 -0.55 8.29 7.61 1whuA4 TYR 303 HA -0.02 -0.07 0.64 -0.75 4.56 4.36 1whuA4 TYR 303 HB2 -0.08 0.10 0.18 -0.04 3.06 3.21 1whuA4 TYR 303 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.81 1whuA4 TYR 303 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.04 1whuA4 TYR 303 HE2 0.01 -0.05 0.02 -0.04 6.85 6.78 1whuA4 GLU 304 H 0.07 0.22 0.08 -0.55 8.60 8.42 1whuA4 GLU 304 HA -0.21 0.26 0.70 -0.75 4.29 4.29 1whuA4 GLU 304 HB2 0.07 0.22 -0.03 -0.04 2.09 2.30 1whuA4 GLU 304 HB3 0.08 -0.14 0.11 -0.04 1.99 1.99 1whuA4 GLU 304 HG2 0.08 -0.08 -0.14 -0.04 2.34 2.16 1whuA4 GLU 304 HG3 0.14 0.05 -0.00 -0.04 2.34 2.49 1whuA4 HIS 305 H 0.14 0.10 0.13 -0.55 8.41 8.23 1whuA4 HIS 305 HA 0.01 0.18 0.59 -0.75 4.63 4.66 1whuA4 HIS 305 HB2 0.02 0.06 0.11 -0.04 3.26 3.42 1whuA4 HIS 305 HB3 0.02 -0.03 0.14 -0.04 3.20 3.28 1whuA4 HIS 305 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 1whuA4 HIS 305 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1whuA4 ASP 306 H 0.15 0.09 -0.13 -0.55 8.40 7.96 1whuA4 ASP 306 HA 0.14 0.11 0.59 -0.75 4.63 4.71 1whuA4 ASP 306 HB2 -0.02 -0.07 0.14 -0.04 2.71 2.71 1whuA4 ASP 306 HB3 0.05 0.05 0.05 -0.04 2.70 2.80 1whuA4 LYS 307 H -0.01 0.47 -0.79 -0.55 8.42 7.53 1whuA4 LYS 307 HA -0.05 0.23 0.22 -0.75 4.32 3.97 1whuA4 LYS 307 HB2 -0.12 0.26 0.00 -0.04 1.87 1.97 1whuA4 LYS 307 HB3 -0.03 -0.14 0.06 -0.04 1.79 1.64 1whuA4 LYS 307 HG2 -0.15 0.06 -0.01 -0.04 1.46 1.32 1whuA4 LYS 307 HG3 -0.10 0.05 -0.02 -0.04 1.46 1.35 1whuA4 LYS 307 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.54 1whuA4 LYS 307 HD3 0.02 -0.05 -0.51 -0.04 1.68 1.11 1whuA4 LYS 307 HE2 0.24 0.06 -0.05 -0.04 2.99 3.20 1whuA4 LYS 307 HE3 0.11 -0.03 -0.07 -0.04 2.99 2.96 1whuA4 VAL 308 H -0.01 0.15 -0.05 -0.55 8.24 7.79 1whuA4 VAL 308 HA 0.01 0.12 0.45 -0.75 4.13 3.95 1whuA4 VAL 308 HB 0.00 0.03 -0.01 -0.04 2.12 2.10 1whuA4 VAL 308 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 1whuA4 VAL 308 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 1whuA4 SER 309 H 0.01 0.06 -0.18 -0.55 8.46 7.81 1whuA4 SER 309 HA -0.01 0.07 0.34 -0.75 4.49 4.13 1whuA4 SER 309 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1whuA4 SER 309 HB3 -0.03 0.05 -0.04 -0.04 3.93 3.88 1whuA4 ARG 310 H -0.04 0.44 -0.54 -0.55 8.46 7.77 1whuA4 ARG 310 HA -0.12 0.12 0.86 -0.75 4.34 4.44 1whuA4 ARG 310 HB2 -0.22 0.29 0.15 -0.04 1.90 2.08 1whuA4 ARG 310 HB3 -0.56 -0.09 0.21 -0.04 1.80 1.32 1whuA4 ARG 310 HG2 -0.15 -0.11 -0.18 -0.04 1.67 1.18 1whuA4 ARG 310 HG3 -0.37 -0.01 0.01 -0.04 1.67 1.26 1whuA4 ARG 310 HD2 -0.43 -0.02 0.02 -0.04 3.22 2.75 1whuA4 ARG 310 HD3 -0.19 0.05 -0.02 -0.04 3.22 3.02 1whuA4 ASP 311 H -0.01 0.56 -0.47 -0.55 8.40 7.93 1whuA4 ASP 311 HA 0.06 0.14 0.56 -0.75 4.63 4.63 1whuA4 ASP 311 HB2 0.02 0.10 0.30 -0.04 2.71 3.08 1whuA4 ASP 311 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1whuA4 GLU 312 H -0.01 0.20 -0.34 -0.55 8.60 7.90 1whuA4 GLU 312 HA 0.01 0.04 0.32 -0.75 4.29 3.91 1whuA4 GLU 312 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 1whuA4 GLU 312 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 1whuA4 GLU 312 HG2 -0.05 -0.07 -0.04 -0.04 2.34 2.13 1whuA4 GLU 312 HG3 -0.03 0.02 -0.14 -0.04 2.34 2.15 1whuA4 ALA 313 H 0.05 0.34 -0.63 -0.55 8.40 7.61 1whuA4 ALA 313 HA 0.08 0.05 0.48 -0.75 4.34 4.21 1whuA4 ALA 313 HB3 0.24 0.09 0.08 -0.04 1.41 1.78 1whuA4 VAL 314 H 0.12 0.25 0.01 -0.55 8.24 8.07 1whuA4 VAL 314 HA 0.15 0.03 0.36 -0.75 4.13 3.92 1whuA4 VAL 314 HB 0.16 0.07 0.14 -0.04 2.12 2.45 1whuA4 VAL 314 HG13 0.39 -0.01 -0.06 -0.04 0.97 1.24 1whuA4 VAL 314 HG23 0.20 0.03 0.07 -0.04 0.95 1.20 1whuA4 ASN 315 H 0.07 0.46 -0.26 -0.55 8.53 8.25 1whuA4 ASN 315 HA 0.02 0.03 0.44 -0.75 4.76 4.50 1whuA4 ASN 315 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 1whuA4 ASN 315 HB3 0.01 0.05 0.02 -0.04 2.79 2.82 1whuA4 ASN 315 HD21 -0.02 0.03 -0.33 -0.04 7.03 6.67 1whuA4 ASN 315 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.58 1whuA4 LYS 316 H 0.02 0.49 -0.16 -0.55 8.42 8.21 1whuA4 LYS 316 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 1whuA4 LYS 316 HB2 0.04 0.22 0.31 -0.04 1.87 2.39 1whuA4 LYS 316 HB3 0.02 -0.09 0.01 -0.04 1.79 1.69 1whuA4 LYS 316 HG2 0.01 0.06 0.17 -0.04 1.46 1.66 1whuA4 LYS 316 HG3 0.03 -0.07 0.01 -0.04 1.46 1.38 1whuA4 LYS 316 HD2 0.01 -0.04 0.01 -0.04 1.69 1.64 1whuA4 LYS 316 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1whuA4 LYS 316 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1whuA4 LYS 316 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1whuA4 ILE 317 H 0.02 0.48 -0.35 -0.55 8.25 7.85 1whuA4 ILE 317 HA -0.01 -0.07 0.41 -0.75 4.18 3.76 1whuA4 ILE 317 HB 0.08 0.19 0.14 -0.04 1.89 2.27 1whuA4 ILE 317 HG12 0.07 -0.07 0.05 -0.04 1.49 1.51 1whuA4 ILE 317 HG13 0.07 0.15 0.08 -0.04 1.21 1.46 1whuA4 ILE 317 HG23 0.24 -0.03 -0.06 -0.04 0.93 1.04 1whuA4 ILE 317 HD13 0.15 -0.02 -0.01 -0.04 0.88 0.96 1whuA4 ARG 318 H -0.30 0.42 -0.08 -0.55 8.46 7.95 1whuA4 ARG 318 HA -1.09 -0.07 0.36 -0.75 4.34 2.79 1whuA4 ARG 318 HB2 -0.37 0.01 0.18 -0.04 1.90 1.68 1whuA4 ARG 318 HB3 -0.19 0.10 0.05 -0.04 1.80 1.71 1whuA4 ARG 318 HG2 -0.16 -0.01 -0.06 -0.04 1.67 1.39 1whuA4 ARG 318 HG3 -0.37 -0.07 0.09 -0.04 1.67 1.28 1whuA4 ARG 318 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.12 1whuA4 ARG 318 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1whuA4 LEU 319 H -0.13 0.53 -0.56 -0.55 8.37 7.67 1whuA4 LEU 319 HA -0.06 0.05 0.72 -0.75 4.35 4.31 1whuA4 LEU 319 HB2 -0.03 0.12 0.11 -0.04 1.64 1.79 1whuA4 LEU 319 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1whuA4 LEU 319 HG -0.06 -0.01 -0.09 -0.04 1.64 1.43 1whuA4 LEU 319 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1whuA4 LEU 319 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 1whuA4 ASP 320 H -0.05 0.44 0.19 -0.55 8.40 8.43 1whuA4 ASP 320 HA 0.02 0.06 0.48 -0.75 4.63 4.44 1whuA4 ASP 320 HB2 -0.00 0.05 0.06 -0.04 2.71 2.78 1whuA4 ASP 320 HB3 0.01 -0.11 0.20 -0.04 2.70 2.75 1whuA4 THR 321 H 0.01 0.39 0.13 -0.55 8.28 8.26 1whuA4 THR 321 HA 0.13 0.02 0.32 -0.75 4.39 4.11 1whuA4 THR 321 HB 0.21 -0.01 -0.02 -0.04 4.32 4.47 1whuA4 THR 321 HG23 0.19 -0.00 -0.01 -0.04 1.22 1.35 1whuA4 GLU 322 H 0.00 0.30 -0.59 -0.55 8.60 7.76 1whuA4 GLU 322 HA 0.08 -0.02 0.36 -0.75 4.29 3.95 1whuA4 GLU 322 HB2 -0.01 0.20 0.15 -0.04 2.09 2.39 1whuA4 GLU 322 HB3 0.01 0.21 0.09 -0.04 1.99 2.27 1whuA4 GLU 322 HG2 0.04 -0.11 0.01 -0.04 2.34 2.23 1whuA4 GLU 322 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 1whuA4 GLU 323 H 0.06 0.55 -0.16 -0.55 8.60 8.51 1whuA4 GLU 323 HA 0.06 0.00 0.50 -0.75 4.29 4.10 1whuA4 GLU 323 HB2 0.06 0.18 0.20 -0.04 2.09 2.49 1whuA4 GLU 323 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 1whuA4 GLU 323 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 1whuA4 GLU 323 HG3 0.03 -0.01 0.06 -0.04 2.34 2.39 1whuA4 HIS 324 H 0.19 0.36 -0.43 -0.55 8.41 7.99 1whuA4 HIS 324 HA 0.09 0.11 0.63 -0.75 4.63 4.70 1whuA4 HIS 324 HB2 0.08 -0.02 -0.04 -0.04 3.26 3.24 1whuA4 HIS 324 HB3 0.11 0.04 0.10 -0.04 3.20 3.41 1whuA4 HIS 324 HD2 0.26 -0.02 -0.15 -0.04 6.97 7.01 1whuA4 HIS 324 HE1 0.11 -0.00 -0.01 -0.04 7.75 7.81 1whuA4 LEU 325 H 0.20 0.55 -0.01 -0.55 8.37 8.56 1whuA4 LEU 325 HA 0.33 0.12 0.72 -0.75 4.35 4.76 1whuA4 LEU 325 HB2 0.17 -0.00 0.19 -0.04 1.64 1.96 1whuA4 LEU 325 HB3 0.26 -0.08 0.03 -0.04 1.64 1.81 1whuA4 LEU 325 HG 0.28 0.17 -0.01 -0.04 1.64 2.04 1whuA4 LEU 325 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.97 1whuA4 LEU 325 HD23 0.44 -0.02 -0.08 -0.04 0.89 1.19 1whuA4 LYS 326 H 0.13 0.52 0.19 -0.55 8.42 8.71 1whuA4 LYS 326 HA 0.13 0.04 0.31 -0.75 4.32 4.05 1whuA4 LYS 326 HB2 0.07 0.18 0.21 -0.04 1.87 2.29 1whuA4 LYS 326 HB3 0.06 0.01 0.01 -0.04 1.79 1.83 1whuA4 LYS 326 HG2 0.06 0.00 0.05 -0.04 1.46 1.54 1whuA4 LYS 326 HG3 0.05 -0.07 0.03 -0.04 1.46 1.42 1whuA4 LYS 326 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.57 1whuA4 LYS 326 HD3 0.05 0.06 -0.22 -0.04 1.68 1.53 1whuA4 LYS 326 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 1whuA4 LYS 326 HE3 0.03 -0.07 0.01 -0.04 2.99 2.93 1whuA4 GLU 327 H 0.05 0.15 -0.65 -0.55 8.60 7.61 1whuA4 GLU 327 HA 0.00 0.02 0.30 -0.75 4.29 3.86 1whuA4 GLU 327 HB2 -0.04 0.08 -0.05 -0.04 2.09 2.03 1whuA4 GLU 327 HB3 -0.04 -0.04 -0.04 -0.04 1.99 1.83 1whuA4 GLU 327 HG2 0.01 -0.07 0.01 -0.04 2.34 2.24 1whuA4 GLU 327 HG3 0.02 0.19 0.08 -0.04 2.34 2.59 1whuA4 LYS 328 H -0.03 0.24 -0.33 -0.55 8.42 7.75 1whuA4 LYS 328 HA -0.29 -0.00 0.44 -0.75 4.32 3.71 1whuA4 LYS 328 HB2 -0.32 0.05 0.18 -0.04 1.87 1.74 1whuA4 LYS 328 HB3 -0.29 0.04 0.22 -0.04 1.79 1.72 1whuA4 LYS 328 HG2 -1.27 -0.08 -0.03 -0.04 1.46 0.04 1whuA4 LYS 328 HG3 -1.27 -0.02 -0.17 -0.04 1.46 -0.04 1whuA4 LYS 328 HD2 -0.43 0.00 0.06 -0.04 1.69 1.28 1whuA4 LYS 328 HD3 -0.46 0.03 0.05 -0.04 1.68 1.25 1whuA4 LYS 328 HE2 -0.69 -0.01 0.01 -0.04 2.99 2.25 1whuA4 LYS 328 HE3 -0.53 -0.04 -0.01 -0.04 2.99 2.37 1whuA4 PHE 329 H 0.22 0.53 -0.22 -0.55 8.34 8.31 1whuA4 PHE 329 HA -0.03 0.17 0.94 -0.75 4.62 4.95 1whuA4 PHE 329 HB2 -0.00 -0.01 0.15 -0.04 3.15 3.24 1whuA4 PHE 329 HB3 -0.01 -0.12 0.07 -0.04 3.06 2.96 1whuA4 PHE 329 HD2 -0.01 0.12 -0.08 -0.04 7.28 7.27 1whuA4 PHE 329 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.26 1whuA4 PHE 329 HZ -0.02 0.07 -0.07 -0.04 7.32 7.26 1whuA4 PRO 330 HA 0.04 0.18 0.44 -0.51 4.44 4.59 1whuA4 PRO 330 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1whuA4 PRO 330 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1whuA4 PRO 330 HG2 -0.00 -0.07 0.06 -0.04 2.03 1.97 1whuA4 PRO 330 HG3 -0.03 0.06 0.06 -0.04 2.03 2.09 1whuA4 PRO 330 HD2 -0.02 0.01 0.25 -0.04 3.68 3.88 1whuA4 PRO 330 HD3 -0.06 0.43 -0.27 -0.04 3.65 3.71 1whuA4 GLU 331 H 0.07 0.07 -0.22 -0.55 8.60 7.96 1whuA4 GLU 331 HA 0.03 0.15 0.57 -0.75 4.29 4.28 1whuA4 GLU 331 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1whuA4 GLU 331 HB3 0.03 0.02 0.05 -0.04 1.99 2.04 1whuA4 GLU 331 HG2 0.09 -0.06 0.02 -0.04 2.34 2.35 1whuA4 GLU 331 HG3 0.06 -0.02 -0.21 -0.04 2.34 2.12 1whuA4 VAL 332 H 0.11 0.06 -0.34 -0.55 8.24 7.51 1whuA4 VAL 332 HA 0.01 0.00 0.51 -0.75 4.13 3.91 1whuA4 VAL 332 HB 0.05 0.20 0.06 -0.04 2.12 2.38 1whuA4 VAL 332 HG13 -0.10 -0.01 -0.01 -0.04 0.97 0.81 1whuA4 VAL 332 HG23 0.02 -0.04 -0.00 -0.04 0.95 0.89 1whuA4 ASP 333 H -0.00 0.07 0.17 -0.55 8.40 8.09 1whuA4 ASP 333 HA 0.03 0.20 0.51 -0.75 4.63 4.61 1whuA4 ASP 333 HB2 0.03 0.11 0.15 -0.04 2.71 2.96 1whuA4 ASP 333 HB3 0.07 -0.12 0.04 -0.04 2.70 2.65 1whuA4 GLN 334 H 0.05 0.26 0.21 -0.55 8.47 8.44 1whuA4 GLN 334 HA 0.04 0.11 0.43 -0.75 4.36 4.19 1whuA4 GLN 334 HB2 0.05 0.10 0.20 -0.04 2.15 2.46 1whuA4 GLN 334 HB3 0.08 0.00 0.10 -0.04 2.02 2.15 1whuA4 GLN 334 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.36 1whuA4 GLN 334 HG3 0.05 0.01 0.09 -0.04 2.39 2.50 1whuA4 GLN 334 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1whuA4 GLN 334 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1whuA4 PHE 335 H 0.18 0.16 -0.11 -0.55 8.34 8.01 1whuA4 PHE 335 HA 0.01 0.06 0.35 -0.75 4.62 4.29 1whuA4 PHE 335 HB2 0.01 0.08 0.12 -0.04 3.15 3.32 1whuA4 PHE 335 HB3 0.00 -0.03 0.03 -0.04 3.06 3.02 1whuA4 PHE 335 HD2 0.01 -0.04 0.05 -0.04 7.28 7.26 1whuA4 PHE 335 HE2 0.06 -0.01 0.04 -0.04 7.38 7.43 1whuA4 PHE 335 HZ 0.08 0.03 0.08 -0.04 7.32 7.47 1whuA4 GLU 336 H -0.08 0.37 -0.95 -0.55 8.60 7.40 1whuA4 GLU 336 HA -0.50 0.13 0.67 -0.75 4.29 3.83 1whuA4 GLU 336 HB2 -0.13 0.26 0.12 -0.04 2.09 2.30 1whuA4 GLU 336 HB3 -0.19 -0.28 0.10 -0.04 1.99 1.57 1whuA4 GLU 336 HG2 -0.36 0.09 -0.13 -0.04 2.34 1.90 1whuA4 GLU 336 HG3 -0.10 -0.03 0.01 -0.04 2.34 2.17 1whuA4 ILE 337 H -0.06 0.37 0.13 -0.55 8.25 8.15 1whuA4 ILE 337 HA -0.06 -0.00 0.38 -0.75 4.18 3.74 1whuA4 ILE 337 HB 0.02 0.08 0.20 -0.04 1.89 2.16 1whuA4 ILE 337 HG12 0.09 -0.03 -0.08 -0.04 1.49 1.43 1whuA4 ILE 337 HG13 -0.06 -0.07 -0.04 -0.04 1.21 1.00 1whuA4 ILE 337 HG23 0.07 -0.01 0.05 -0.04 0.93 1.00 1whuA4 ILE 337 HD13 0.01 0.04 -0.14 -0.04 0.88 0.75 1whuA4 ILE 338 H -0.01 0.40 -0.42 -0.55 8.25 7.67 1whuA4 ILE 338 HA 0.06 0.15 0.72 -0.75 4.18 4.36 1whuA4 ILE 338 HB 0.08 -0.01 0.10 -0.04 1.89 2.02 1whuA4 ILE 338 HG12 0.02 0.07 0.01 -0.04 1.49 1.55 1whuA4 ILE 338 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1whuA4 ILE 338 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 1whuA4 ILE 338 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 1whuA4 GLU 339 H -0.01 0.37 0.03 -0.55 8.60 8.44 1whuA4 GLU 339 HA 0.07 -0.01 0.35 -0.75 4.29 3.95 1whuA4 GLU 339 HB2 -0.15 0.26 0.30 -0.04 2.09 2.46 1whuA4 GLU 339 HB3 -0.25 -0.01 0.11 -0.04 1.99 1.80 1whuA4 GLU 339 HG2 0.18 -0.03 0.12 -0.04 2.34 2.57 1whuA4 GLU 339 HG3 0.11 0.07 0.08 -0.04 2.34 2.55 1whuA4 SER 340 H -0.03 0.22 -1.00 -0.55 8.46 7.09 1whuA4 SER 340 HA -0.03 0.02 0.40 -0.75 4.49 4.13 1whuA4 SER 340 HB2 -0.01 -0.08 -0.09 -0.04 3.95 3.72 1whuA4 SER 340 HB3 -0.07 -0.04 0.00 -0.04 3.93 3.78 1whuA4 PHE 341 H 0.18 0.50 -0.01 -0.55 8.34 8.46 1whuA4 PHE 341 HA 0.01 -0.02 0.40 -0.75 4.62 4.26 1whuA4 PHE 341 HB2 0.02 0.10 0.23 -0.04 3.15 3.46 1whuA4 PHE 341 HB3 0.02 0.02 0.14 -0.04 3.06 3.20 1whuA4 PHE 341 HD2 0.03 0.03 -0.10 -0.04 7.28 7.20 1whuA4 PHE 341 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 1whuA4 PHE 341 HZ 0.05 0.07 0.03 -0.04 7.32 7.43 1whuA4 ASN 342 H 0.20 0.32 -0.20 -0.55 8.53 8.30 1whuA4 ASN 342 HA 0.15 -0.02 0.30 -0.75 4.76 4.44 1whuA4 ASN 342 HB2 0.07 0.27 0.10 -0.04 2.88 3.28 1whuA4 ASN 342 HB3 0.05 0.00 -0.04 -0.04 2.79 2.77 1whuA4 ASN 342 HD21 0.10 0.02 -0.06 -0.04 7.03 7.05 1whuA4 ASN 342 HD22 0.09 -0.01 -0.05 -0.04 7.74 7.72 1whuA4 ILE 343 H 0.01 0.32 -0.44 -0.55 8.25 7.60 1whuA4 ILE 343 HA -0.01 0.02 0.51 -0.75 4.18 3.95 1whuA4 ILE 343 HB -0.03 0.14 0.13 -0.04 1.89 2.09 1whuA4 ILE 343 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.43 1whuA4 ILE 343 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.13 1whuA4 ILE 343 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1whuA4 ILE 343 HD13 0.01 -0.04 0.09 -0.04 0.88 0.89 1whuA4 VAL 344 H -0.10 0.43 0.04 -0.55 8.24 8.05 1whuA4 VAL 344 HA -0.12 -0.01 0.35 -0.75 4.13 3.60 1whuA4 VAL 344 HB -0.45 -0.01 0.22 -0.04 2.12 1.85 1whuA4 VAL 344 HG13 -0.34 -0.02 -0.22 -0.04 0.97 0.35 1whuA4 VAL 344 HG23 -0.09 -0.02 -0.11 -0.04 0.95 0.69 1whuA4 ALA 345 H -0.49 0.62 -0.01 -0.55 8.40 7.97 1whuA4 ALA 345 HA -0.17 -0.00 0.29 -0.75 4.34 3.70 1whuA4 ALA 345 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 1whuA4 LYS 346 H -0.01 0.37 -0.20 -0.55 8.42 8.03 1whuA4 LYS 346 HA 0.07 -0.06 0.39 -0.75 4.32 3.96 1whuA4 LYS 346 HB2 -0.01 0.13 0.17 -0.04 1.87 2.12 1whuA4 LYS 346 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1whuA4 LYS 346 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.38 1whuA4 LYS 346 HG3 -0.01 0.14 0.16 -0.04 1.46 1.71 1whuA4 LYS 346 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 1whuA4 LYS 346 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1whuA4 LYS 346 HE2 0.00 0.12 0.03 -0.04 2.99 3.10 1whuA4 LYS 346 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.85 1whuA4 GLU 347 H -0.02 0.52 -0.06 -0.55 8.60 8.49 1whuA4 GLU 347 HA -0.01 -0.05 0.31 -0.75 4.29 3.79 1whuA4 GLU 347 HB2 -0.05 0.21 0.19 -0.04 2.09 2.39 1whuA4 GLU 347 HB3 -0.03 -0.07 -0.01 -0.04 1.99 1.84 1whuA4 GLU 347 HG2 -0.02 0.03 0.09 -0.04 2.34 2.40 1whuA4 GLU 347 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.17 1whuA4 VAL 348 H -0.04 0.50 -0.60 -0.55 8.24 7.55 1whuA4 VAL 348 HA -0.10 0.03 0.59 -0.75 4.13 3.90 1whuA4 VAL 348 HB -0.21 0.10 0.15 -0.04 2.12 2.12 1whuA4 VAL 348 HG13 -0.59 -0.03 -0.07 -0.04 0.97 0.24 1whuA4 VAL 348 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.69 1whuA4 PHE 349 H 0.12 0.66 0.23 -0.55 8.34 8.80 1whuA4 PHE 349 HA -0.17 0.01 0.40 -0.75 4.62 4.11 1whuA4 PHE 349 HB2 -0.05 0.03 0.19 -0.04 3.15 3.28 1whuA4 PHE 349 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 1whuA4 PHE 349 HD2 0.01 0.06 -0.10 -0.04 7.28 7.22 1whuA4 PHE 349 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.40 1whuA4 PHE 349 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 1whuA4 ARG 350 H 0.11 0.48 0.04 -0.55 8.46 8.53 1whuA4 ARG 350 HA 0.03 -0.02 0.28 -0.75 4.34 3.89 1whuA4 ARG 350 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 1whuA4 ARG 350 HB3 0.03 -0.01 0.00 -0.04 1.80 1.77 1whuA4 ARG 350 HG2 0.00 0.21 -0.17 -0.04 1.67 1.68 1whuA4 ARG 350 HG3 -0.00 0.01 -0.45 -0.04 1.67 1.19 1whuA4 ARG 350 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.06 1whuA4 ARG 350 HD3 0.00 -0.07 -0.11 -0.04 3.22 3.01 1whuA4 SER 351 H -0.04 0.23 -1.15 -0.55 8.46 6.96 1whuA4 SER 351 HA -0.02 0.05 0.64 -0.75 4.49 4.41 1whuA4 SER 351 HB2 0.01 0.06 0.12 -0.04 3.95 4.09 1whuA4 SER 351 HB3 0.01 0.20 0.19 -0.04 3.93 4.29 1whuA4 ILE 352 H -0.21 0.54 0.29 -0.55 8.25 8.33 1whuA4 ILE 352 HA -0.21 0.03 0.44 -0.75 4.18 3.68 1whuA4 ILE 352 HB -0.51 0.02 0.12 -0.04 1.89 1.47 1whuA4 ILE 352 HG12 -0.76 -0.04 0.01 -0.04 1.49 0.67 1whuA4 ILE 352 HG13 -0.74 0.25 0.03 -0.04 1.21 0.71 1whuA4 ILE 352 HG23 -1.55 -0.02 0.00 -0.04 0.93 -0.67 1whuA4 ILE 352 HD13 -0.93 -0.03 -0.16 -0.04 0.88 -0.28 1whuA4 ILE 353 H -0.09 0.41 -0.65 -0.55 8.25 7.36 1whuA4 ILE 353 HA -0.11 0.00 0.38 -0.75 4.18 3.70 1whuA4 ILE 353 HB -0.04 0.17 -0.06 -0.04 1.89 1.92 1whuA4 ILE 353 HG12 0.01 0.18 -0.20 -0.04 1.49 1.43 1whuA4 ILE 353 HG13 0.03 -0.07 -0.07 -0.04 1.21 1.05 1whuA4 ILE 353 HG23 -0.06 -0.01 0.01 -0.04 0.93 0.83 1whuA4 ILE 353 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 1whuA4 LEU 354 H -0.08 0.49 -0.43 -0.55 8.37 7.80 1whuA4 LEU 354 HA -0.05 0.01 0.26 -0.75 4.35 3.82 1whuA4 LEU 354 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.60 1whuA4 LEU 354 HB3 -0.04 0.15 0.17 -0.04 1.64 1.88 1whuA4 LEU 354 HG -0.05 -0.01 -0.35 -0.04 1.64 1.19 1whuA4 LEU 354 HD13 -0.04 0.02 0.05 -0.04 0.93 0.91 1whuA4 LEU 354 HD23 -0.07 -0.08 -0.02 -0.04 0.89 0.67 1whuA4 ASN 355 H -0.12 0.34 -0.59 -0.55 8.53 7.60 1whuA4 ASN 355 HA -0.05 0.14 0.72 -0.75 4.76 4.82 1whuA4 ASN 355 HB2 -0.09 -0.01 0.03 -0.04 2.88 2.77 1whuA4 ASN 355 HB3 -0.09 0.07 0.01 -0.04 2.79 2.73 1whuA4 ASN 355 HD21 0.04 0.01 -0.05 -0.04 7.03 6.98 1whuA4 ASN 355 HD22 0.04 -0.05 0.05 -0.04 7.74 7.73 1whuA4 GLU 356 H -0.17 0.38 -0.29 -0.55 8.60 7.97 1whuA4 GLU 356 HA -0.32 0.05 0.72 -0.75 4.29 3.98 1whuA4 GLU 356 HB2 -0.31 0.06 0.24 -0.04 2.09 2.03 1whuA4 GLU 356 HB3 -1.03 -0.05 0.07 -0.04 1.99 0.94 1whuA4 GLU 356 HG2 0.02 0.06 -0.06 -0.04 2.34 2.32 1whuA4 GLU 356 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 1whuA4 TYR 357 H -0.06 0.28 0.05 -0.55 8.29 8.01 1whuA4 TYR 357 HA 0.02 -0.01 0.26 -0.75 4.56 4.08 1whuA4 TYR 357 HB2 0.02 -0.02 0.22 -0.04 3.06 3.23 1whuA4 TYR 357 HB3 0.02 -0.04 0.08 -0.04 2.98 3.00 1whuA4 TYR 357 HD2 0.03 0.00 -0.01 -0.04 7.15 7.13 1whuA4 TYR 357 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.78 1whuA4 LYS 358 H -0.02 0.20 -0.45 -0.55 8.42 7.60 1whuA4 LYS 358 HA 0.04 0.03 0.77 -0.75 4.32 4.41 1whuA4 LYS 358 HB2 -0.02 0.09 -0.16 -0.04 1.87 1.74 1whuA4 LYS 358 HB3 -0.06 0.17 -0.11 -0.04 1.79 1.75 1whuA4 LYS 358 HG2 -0.02 -0.05 -0.33 -0.04 1.46 1.03 1whuA4 LYS 358 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.36 1whuA4 LYS 358 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.55 1whuA4 LYS 358 HD3 -0.02 -0.04 -0.28 -0.04 1.68 1.29 1whuA4 LYS 358 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1whuA4 LYS 358 HE3 -0.00 -0.00 -0.09 -0.04 2.99 2.85 1whuA4 ARG 359 H 0.02 0.16 0.14 -0.55 8.46 8.23 1whuA4 ARG 359 HA 0.00 0.28 0.95 -0.75 4.34 4.81 1whuA4 ARG 359 HB2 0.01 0.00 0.09 -0.04 1.90 1.97 1whuA4 ARG 359 HB3 0.02 0.01 -0.12 -0.04 1.80 1.67 1whuA4 ARG 359 HG2 0.01 -0.00 -0.21 -0.04 1.67 1.43 1whuA4 ARG 359 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 1whuA4 ARG 359 HD2 0.03 0.01 -0.10 -0.04 3.22 3.13 1whuA4 ARG 359 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1whuA4 CYS 360 H -0.00 0.30 0.21 -0.55 8.50 8.46 1whuA4 CYS 360 HA 0.00 0.08 0.51 -0.75 4.58 4.42 1whuA4 CYS 360 HB2 -0.00 -0.09 0.10 -0.04 2.97 2.94 1whuA4 CYS 360 HB3 -0.00 0.15 -0.21 -0.04 2.97 2.87 1whuA4 ASP 361 H -0.00 0.15 0.10 -0.55 8.40 8.10 1whuA4 ASP 361 HA -0.00 0.09 0.58 -0.75 4.63 4.54 1whuA4 ASP 361 HB2 -0.00 0.01 0.05 -0.04 2.71 2.72 1whuA4 ASP 361 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 1whuA4 GLY 362 H -0.01 0.34 0.18 -0.55 8.43 8.39 1whuA4 GLY 362 HA2 -0.01 0.04 0.74 -0.51 4.01 4.27 1whuA4 GLY 362 HA3 -0.01 0.15 0.21 -0.51 4.01 3.84 1whuA4 ARG 363 H -0.01 0.14 0.10 -0.55 8.46 8.14 1whuA4 ARG 363 HA -0.01 0.04 0.36 -0.75 4.34 3.97 1whuA4 ARG 363 HB2 -0.01 0.02 0.03 -0.04 1.90 1.89 1whuA4 ARG 363 HB3 -0.01 0.00 0.12 -0.04 1.80 1.88 1whuA4 ARG 363 HG2 -0.01 -0.01 0.12 -0.04 1.67 1.73 1whuA4 ARG 363 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 1whuA4 ARG 363 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1whuA4 ARG 363 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1whuA4 ASP 364 H -0.01 0.05 -0.23 -0.55 8.40 7.66 1whuA4 ASP 364 HA -0.01 0.16 0.91 -0.75 4.63 4.94 1whuA4 ASP 364 HB2 -0.02 0.01 -0.05 -0.04 2.71 2.61 1whuA4 ASP 364 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 1whuA4 SER 365 H -0.02 0.09 0.13 -0.55 8.46 8.12 1whuA4 SER 365 HA -0.02 0.15 0.55 -0.75 4.49 4.42 1whuA4 SER 365 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 1whuA4 SER 365 HB3 -0.01 0.01 0.11 -0.04 3.93 3.99 1whuA4 GLY 366 H -0.03 0.05 0.04 -0.55 8.43 7.95 1whuA4 GLY 366 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 1whuA4 GLY 366 HA3 -0.04 0.15 0.38 -0.51 4.01 3.99 1whuA4 PRO 367 HA -0.04 0.02 0.44 -0.51 4.44 4.35 1whuA4 PRO 367 HB2 -0.07 0.06 -0.10 -0.04 2.28 2.12 1whuA4 PRO 367 HB3 -0.06 0.00 0.07 -0.04 2.02 1.98 1whuA4 PRO 367 HG2 -0.12 0.05 0.01 -0.04 2.03 1.92 1whuA4 PRO 367 HG3 -0.11 0.03 0.02 -0.04 2.03 1.93 1whuA4 PRO 367 HD2 -0.09 0.17 0.18 -0.04 3.68 3.90 1whuA4 PRO 367 HD3 -0.07 0.10 0.10 -0.04 3.65 3.73 1whuA4 SER 368 H -0.03 0.10 0.16 -0.55 8.46 8.13 1whuA4 SER 368 HA -0.03 0.19 0.83 -0.75 4.49 4.73 1whuA4 SER 368 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 1whuA4 SER 368 HB3 -0.02 -0.05 0.17 -0.04 3.93 3.99 1whuA4 SER 369 H -0.03 0.28 0.18 -0.55 8.46 8.35 1whuA4 SER 369 HA -0.03 0.17 0.85 -0.75 4.49 4.73 1whuA4 SER 369 HB2 -0.06 0.02 -0.21 -0.04 3.95 3.66 1whuA4 SER 369 HB3 -0.04 0.06 -0.06 -0.04 3.93 3.85 1whuA4 GLY 370 H -0.02 0.12 0.04 -0.55 8.43 8.02 1whuA4 GLY 370 HA2 -0.01 0.22 0.35 -0.51 4.01 4.06 1whuA4 GLY 370 HA3 -0.01 0.07 0.14 -0.51 4.01 3.70