============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 17 0.900 13.136 30.980 0.776 -99.200 -91.000 PHE 27 1.000 27.922 19.820 1.601 -99.200 -91.000 HIS 46 0.900 19.142 39.368 -1.064 -99.200 -91.000 TRP 50 1.040 13.177 41.561 7.079 -99.200 -91.000 TRP6 50 1.020 14.244 41.328 9.182 -99.200 -91.000 PHE 57 1.000 16.704 48.958 11.346 -99.200 -91.000 PHE 63 1.000 26.804 56.752 15.221 -99.200 -91.000 TRP 73 1.040 25.760 38.925 12.428 -99.200 -91.000 TRP6 73 1.020 26.671 36.977 11.437 -99.200 -91.000 TRP 83 1.040 8.988 30.095 7.686 -99.200 -91.000 TRP6 83 1.020 7.140 29.223 8.874 -99.200 -91.000 HIS 88 0.900 11.139 19.689 3.847 -99.200 -91.000 PHE 94 1.000 22.330 25.372 6.535 -99.200 -91.000 PHE 115 1.000 24.883 21.541 10.508 -99.200 -91.000 PHE 125 1.000 10.398 28.444 16.676 -99.200 -91.000 HIS 132 0.900 4.813 33.390 5.744 -99.200 -91.000 TYR 135 0.840 9.642 33.247 9.314 -99.200 -91.000 HIS 156 0.900 5.158 53.259 19.959 -99.200 -91.000 TRP 167 1.040 -4.736 41.693 14.552 -99.200 -91.000 TRP6 167 1.020 -4.129 40.856 12.422 -99.200 -91.000 HIS 192 0.900 15.475 26.664 23.873 -99.200 -91.000 HIS 195 0.900 23.411 28.088 24.284 -99.200 -91.000 HIS 203 0.900 31.840 25.927 13.731 -99.200 -91.000 TYR 216 0.840 39.730 37.565 4.436 -99.200 -91.000 HIS 226 0.900 36.023 45.938 14.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zafB1 LEU 263 HA -0.06 -0.12 0.20 -0.75 4.35 3.62 1zafB1 LEU 263 HB2 -0.05 -0.00 0.03 -0.04 1.64 1.58 1zafB1 LEU 263 HB3 -0.07 0.00 0.08 -0.04 1.64 1.62 1zafB1 LEU 263 HG -0.10 0.04 -0.24 -0.04 1.64 1.30 1zafB1 LEU 263 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1zafB1 LEU 263 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 1zafB1 SER 264 H -0.10 0.04 0.08 -0.55 8.46 7.94 1zafB1 SER 264 HA -0.14 0.17 0.37 -0.75 4.49 4.14 1zafB1 SER 264 HB2 -0.21 0.04 0.17 -0.04 3.95 3.90 1zafB1 SER 264 HB3 -0.11 0.08 0.15 -0.04 3.93 4.00 1zafB1 PRO 265 HA -0.31 0.16 0.46 -0.51 4.44 4.24 1zafB1 PRO 265 HB2 -1.45 -0.01 0.09 -0.04 2.28 0.87 1zafB1 PRO 265 HB3 -0.30 0.07 0.03 -0.04 2.02 1.78 1zafB1 PRO 265 HG2 -0.20 0.06 0.06 -0.04 2.03 1.92 1zafB1 PRO 265 HG3 -0.17 0.11 0.03 -0.04 2.03 1.95 1zafB1 PRO 265 HD2 -0.40 0.05 0.22 -0.04 3.68 3.51 1zafB1 PRO 265 HD3 -0.19 0.18 0.22 -0.04 3.65 3.82 1zafB1 GLU 266 H -1.03 0.14 -0.11 -0.55 8.60 7.07 1zafB1 GLU 266 HA -1.09 0.10 0.38 -0.75 4.29 2.93 1zafB1 GLU 266 HB2 -0.80 0.04 0.08 -0.04 2.09 1.37 1zafB1 GLU 266 HB3 -0.33 -0.03 0.04 -0.04 1.99 1.62 1zafB1 GLU 266 HG2 -0.06 0.00 -0.19 -0.04 2.34 2.05 1zafB1 GLU 266 HG3 0.17 0.02 0.02 -0.04 2.34 2.51 1zafB1 GLN 267 H -0.28 0.06 -0.33 -0.55 8.47 7.38 1zafB1 GLN 267 HA -0.10 0.06 0.39 -0.75 4.36 3.95 1zafB1 GLN 267 HB2 -0.14 0.07 0.01 -0.04 2.15 2.05 1zafB1 GLN 267 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1zafB1 GLN 267 HG2 -0.06 0.04 0.01 -0.04 2.40 2.35 1zafB1 GLN 267 HG3 -0.10 -0.09 0.01 -0.04 2.39 2.17 1zafB1 GLN 267 HE21 -0.04 0.02 0.01 -0.04 6.97 6.93 1zafB1 GLN 267 HE22 -0.04 0.02 0.00 -0.04 7.69 7.63 1zafB1 LEU 268 H -0.21 0.46 -0.31 -0.55 8.37 7.76 1zafB1 LEU 268 HA -0.10 0.07 0.45 -0.75 4.35 4.01 1zafB1 LEU 268 HB2 -0.13 0.08 0.03 -0.04 1.64 1.58 1zafB1 LEU 268 HB3 -0.17 0.07 0.18 -0.04 1.64 1.68 1zafB1 LEU 268 HG -0.09 -0.03 -0.20 -0.04 1.64 1.27 1zafB1 LEU 268 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.84 1zafB1 LEU 268 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.61 1zafB1 VAL 269 H -0.18 0.65 -0.01 -0.55 8.24 8.14 1zafB1 VAL 269 HA -0.04 0.02 0.37 -0.75 4.13 3.73 1zafB1 VAL 269 HB -0.06 0.07 0.18 -0.04 2.12 2.28 1zafB1 VAL 269 HG13 0.11 -0.02 -0.12 -0.04 0.97 0.90 1zafB1 VAL 269 HG23 0.08 0.03 0.01 -0.04 0.95 1.04 1zafB1 LEU 270 H -0.07 0.71 -0.13 -0.55 8.37 8.33 1zafB1 LEU 270 HA 0.03 -0.02 0.40 -0.75 4.35 4.00 1zafB1 LEU 270 HB2 -0.04 0.13 0.19 -0.04 1.64 1.88 1zafB1 LEU 270 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.56 1zafB1 LEU 270 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 1zafB1 LEU 270 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 1zafB1 LEU 270 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1zafB1 THR 271 H -0.05 0.50 -0.30 -0.55 8.28 7.89 1zafB1 THR 271 HA -0.01 -0.02 0.47 -0.75 4.39 4.07 1zafB1 THR 271 HB -0.06 0.14 0.23 -0.04 4.32 4.59 1zafB1 THR 271 HG23 -0.05 -0.02 0.01 -0.04 1.22 1.12 1zafB1 LEU 272 H -0.03 0.49 -0.12 -0.55 8.37 8.16 1zafB1 LEU 272 HA 0.02 0.08 0.40 -0.75 4.35 4.10 1zafB1 LEU 272 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 1zafB1 LEU 272 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 1zafB1 LEU 272 HG -0.06 0.14 -0.00 -0.04 1.64 1.67 1zafB1 LEU 272 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.71 1zafB1 LEU 272 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 1zafB1 LEU 273 H 0.02 0.51 -0.15 -0.55 8.37 8.21 1zafB1 LEU 273 HA 0.06 -0.02 0.35 -0.75 4.35 3.99 1zafB1 LEU 273 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 1zafB1 LEU 273 HB3 0.06 0.15 0.14 -0.04 1.64 1.95 1zafB1 LEU 273 HG 0.21 -0.06 0.00 -0.04 1.64 1.75 1zafB1 LEU 273 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 1zafB1 LEU 273 HD23 0.12 0.00 -0.16 -0.04 0.89 0.81 1zafB1 GLU 274 H 0.04 0.42 -0.20 -0.55 8.60 8.31 1zafB1 GLU 274 HA 0.06 -0.00 0.45 -0.75 4.29 4.04 1zafB1 GLU 274 HB2 0.03 -0.08 0.10 -0.04 2.09 2.10 1zafB1 GLU 274 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 1zafB1 GLU 274 HG2 0.03 0.08 -0.34 -0.04 2.34 2.07 1zafB1 GLU 274 HG3 0.03 -0.07 0.02 -0.04 2.34 2.27 1zafB1 ALA 275 H 0.07 0.38 -0.26 -0.55 8.40 8.05 1zafB1 ALA 275 HA 0.10 0.01 0.40 -0.75 4.34 4.09 1zafB1 ALA 275 HB3 0.08 -0.01 0.09 -0.04 1.41 1.53 1zafB1 GLU 276 H 0.14 0.25 -0.64 -0.55 8.60 7.80 1zafB1 GLU 276 HA 0.09 -0.03 0.36 -0.75 4.29 3.95 1zafB1 GLU 276 HB2 0.14 0.30 0.12 -0.04 2.09 2.62 1zafB1 GLU 276 HB3 0.14 -0.05 -0.10 -0.04 1.99 1.94 1zafB1 GLU 276 HG2 0.10 -0.00 0.00 -0.04 2.34 2.40 1zafB1 GLU 276 HG3 0.27 -0.11 -0.01 -0.04 2.34 2.44 1zafB1 PRO 277 HA 0.02 0.12 0.55 -0.51 4.44 4.62 1zafB1 PRO 277 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 1zafB1 PRO 277 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 1zafB1 PRO 277 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.97 1zafB1 PRO 277 HG3 -0.15 -0.04 0.00 -0.04 2.03 1.79 1zafB1 PRO 277 HD2 -0.19 -0.02 0.18 -0.04 3.68 3.61 1zafB1 PRO 277 HD3 -0.16 0.19 0.20 -0.04 3.65 3.84 1zafB1 PRO 278 HA 0.02 0.04 0.43 -0.51 4.44 4.42 1zafB1 PRO 278 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1zafB1 PRO 278 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1zafB1 PRO 278 HG2 -0.21 -0.01 -0.03 -0.04 2.03 1.73 1zafB1 PRO 278 HG3 -0.13 -0.01 0.04 -0.04 2.03 1.89 1zafB1 PRO 278 HD2 -0.21 0.03 0.21 -0.04 3.68 3.67 1zafB1 PRO 278 HD3 -0.06 0.19 0.19 -0.04 3.65 3.93 1zafB1 HIS 279 H 0.05 0.05 0.12 -0.55 8.41 8.09 1zafB1 HIS 279 HA 0.05 0.12 0.51 -0.75 4.63 4.56 1zafB1 HIS 279 HB2 0.02 -0.08 0.08 -0.04 3.26 3.24 1zafB1 HIS 279 HB3 0.03 0.07 -0.02 -0.04 3.20 3.23 1zafB1 HIS 279 HD2 0.04 0.16 -0.16 -0.04 6.97 6.97 1zafB1 HIS 279 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1zafB1 VAL 280 H 0.12 0.16 0.16 -0.55 8.24 8.13 1zafB1 VAL 280 HA 0.14 0.07 0.53 -0.75 4.13 4.12 1zafB1 VAL 280 HB 0.08 0.01 0.09 -0.04 2.12 2.26 1zafB1 VAL 280 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 1zafB1 VAL 280 HG23 0.17 0.01 -0.08 -0.04 0.95 1.01 1zafB1 LEU 281 H 0.08 0.15 0.15 -0.55 8.37 8.21 1zafB1 LEU 281 HA 0.06 0.09 0.77 -0.75 4.35 4.53 1zafB1 LEU 281 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 1zafB1 LEU 281 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.59 1zafB1 LEU 281 HG 0.06 0.14 -0.06 -0.04 1.64 1.74 1zafB1 LEU 281 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1zafB1 LEU 281 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1zafB1 ILE 282 H 0.05 0.28 0.14 -0.55 8.25 8.17 1zafB1 ILE 282 HA 0.03 0.11 0.63 -0.75 4.18 4.21 1zafB1 ILE 282 HB 0.04 0.04 -0.24 -0.04 1.89 1.70 1zafB1 ILE 282 HG12 0.03 0.01 -0.07 -0.04 1.49 1.42 1zafB1 ILE 282 HG13 0.04 0.13 -0.20 -0.04 1.21 1.13 1zafB1 ILE 282 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 1zafB1 ILE 282 HD13 0.03 -0.03 0.05 -0.04 0.88 0.88 1zafB1 SER 283 H 0.02 0.15 0.07 -0.55 8.46 8.16 1zafB1 SER 283 HA 0.03 0.23 0.96 -0.75 4.49 4.96 1zafB1 SER 283 HB2 0.01 -0.04 0.02 -0.04 3.95 3.89 1zafB1 SER 283 HB3 -0.00 0.13 0.04 -0.04 3.93 4.06 1zafB1 ARG 284 H 0.02 0.36 0.25 -0.55 8.46 8.54 1zafB1 ARG 284 HA 0.05 0.01 0.46 -0.75 4.34 4.11 1zafB1 ARG 284 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.85 1zafB1 ARG 284 HB3 -0.17 0.02 0.07 -0.04 1.80 1.68 1zafB1 ARG 284 HG2 0.20 -0.14 0.09 -0.04 1.67 1.78 1zafB1 ARG 284 HG3 0.06 0.86 0.44 -0.04 1.67 2.99 1zafB1 ARG 284 HD2 0.08 -0.20 -0.07 -0.04 3.22 2.99 1zafB1 ARG 284 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 1zafB1 PRO 285 HA -0.09 0.03 0.49 -0.51 4.44 4.36 1zafB1 PRO 285 HB2 -0.16 -0.03 0.01 -0.04 2.28 2.05 1zafB1 PRO 285 HB3 -0.08 0.01 0.12 -0.04 2.02 2.02 1zafB1 PRO 285 HG2 -0.76 0.14 0.02 -0.04 2.03 1.39 1zafB1 PRO 285 HG3 -0.25 -0.06 0.02 -0.04 2.03 1.69 1zafB1 PRO 285 HD2 -0.56 0.04 0.22 -0.04 3.68 3.33 1zafB1 PRO 285 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 1zafB1 SER 286 H -0.07 0.06 0.14 -0.55 8.46 8.03 1zafB1 SER 286 HA -0.08 0.19 0.69 -0.75 4.49 4.54 1zafB1 SER 286 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.94 1zafB1 SER 286 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 1zafB1 ALA 287 H -0.10 -0.01 -0.22 -0.55 8.40 7.52 1zafB1 ALA 287 HA -0.06 0.11 0.61 -0.75 4.34 4.25 1zafB1 ALA 287 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 1zafB1 PRO 288 HA -0.06 0.01 0.44 -0.51 4.44 4.32 1zafB1 PRO 288 HB2 0.02 0.03 0.05 -0.04 2.28 2.33 1zafB1 PRO 288 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 1zafB1 PRO 288 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 1zafB1 PRO 288 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 1zafB1 PRO 288 HD2 -0.02 0.07 0.18 -0.04 3.68 3.86 1zafB1 PRO 288 HD3 -0.03 0.13 0.21 -0.04 3.65 3.92 1zafB1 PHE 289 H 0.13 0.05 0.17 -0.55 8.34 8.15 1zafB1 PHE 289 HA 0.00 0.04 0.38 -0.75 4.62 4.28 1zafB1 PHE 289 HB2 0.02 -0.03 0.11 -0.04 3.15 3.20 1zafB1 PHE 289 HB3 0.01 0.03 -0.02 -0.04 3.06 3.04 1zafB1 PHE 289 HD2 0.01 -0.08 -0.06 -0.04 7.28 7.11 1zafB1 PHE 289 HE2 -0.01 0.04 0.01 -0.04 7.38 7.37 1zafB1 PHE 289 HZ -0.02 0.01 -0.01 -0.04 7.32 7.25 1zafB1 THR 290 H 0.18 0.05 0.24 -0.55 8.28 8.20 1zafB1 THR 290 HA 0.07 0.27 0.81 -0.75 4.39 4.78 1zafB1 THR 290 HB 0.04 0.02 0.19 -0.04 4.32 4.53 1zafB1 THR 290 HG23 0.03 0.07 -0.05 -0.04 1.22 1.22 1zafB1 GLU 291 H 0.03 0.24 0.19 -0.55 8.60 8.51 1zafB1 GLU 291 HA 0.02 0.07 0.27 -0.75 4.29 3.89 1zafB1 GLU 291 HB2 0.01 0.14 0.28 -0.04 2.09 2.48 1zafB1 GLU 291 HB3 0.01 -0.03 0.17 -0.04 1.99 2.11 1zafB1 GLU 291 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1zafB1 GLU 291 HG3 0.00 -0.04 0.26 -0.04 2.34 2.52 1zafB1 ALA 292 H 0.03 0.08 -0.06 -0.55 8.40 7.90 1zafB1 ALA 292 HA 0.02 0.25 0.50 -0.75 4.34 4.36 1zafB1 ALA 292 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1zafB1 SER 293 H 0.07 0.03 -0.14 -0.55 8.46 7.87 1zafB1 SER 293 HA 0.07 0.11 0.47 -0.75 4.49 4.39 1zafB1 SER 293 HB2 0.06 0.07 0.11 -0.04 3.95 4.15 1zafB1 SER 293 HB3 0.05 0.03 0.12 -0.04 3.93 4.08 1zafB1 MET 294 H 0.13 0.52 -0.22 -0.55 8.47 8.35 1zafB1 MET 294 HA 0.09 0.10 0.59 -0.75 4.52 4.54 1zafB1 MET 294 HB2 -0.13 -0.01 0.04 -0.04 2.15 2.01 1zafB1 MET 294 HB3 -0.05 0.11 0.05 -0.04 2.03 2.10 1zafB1 MET 294 HG2 -0.16 -0.01 -0.23 -0.04 2.63 2.18 1zafB1 MET 294 HG3 -0.52 -0.01 0.02 -0.04 2.56 2.01 1zafB1 MET 294 HE3 -0.53 -0.02 -0.13 -0.04 2.10 1.38 1zafB1 MET 295 H 0.03 0.45 -0.10 -0.55 8.47 8.29 1zafB1 MET 295 HA 0.00 0.02 0.46 -0.75 4.52 4.25 1zafB1 MET 295 HB2 0.02 0.17 0.09 -0.04 2.15 2.39 1zafB1 MET 295 HB3 0.02 -0.02 -0.06 -0.04 2.03 1.93 1zafB1 MET 295 HG2 0.02 0.10 0.06 -0.04 2.63 2.76 1zafB1 MET 295 HG3 0.02 -0.01 -0.06 -0.04 2.56 2.47 1zafB1 MET 295 HE3 -0.00 -0.04 -0.16 -0.04 2.10 1.86 1zafB1 MET 296 H 0.04 0.44 -0.17 -0.55 8.47 8.23 1zafB1 MET 296 HA 0.02 0.06 0.45 -0.75 4.52 4.30 1zafB1 MET 296 HB2 0.03 0.13 0.16 -0.04 2.15 2.43 1zafB1 MET 296 HB3 0.05 0.04 0.13 -0.04 2.03 2.20 1zafB1 MET 296 HG2 0.03 -0.02 0.00 -0.04 2.63 2.60 1zafB1 MET 296 HG3 0.03 -0.03 -0.05 -0.04 2.56 2.47 1zafB1 MET 296 HE3 0.03 -0.00 0.07 -0.04 2.10 2.15 1zafB1 SER 297 H 0.06 0.36 -0.33 -0.55 8.46 8.01 1zafB1 SER 297 HA 0.04 0.04 0.42 -0.75 4.49 4.23 1zafB1 SER 297 HB2 0.08 0.10 0.23 -0.04 3.95 4.32 1zafB1 SER 297 HB3 0.04 -0.03 -0.05 -0.04 3.93 3.85 1zafB1 LEU 298 H -0.06 0.61 -0.04 -0.55 8.37 8.34 1zafB1 LEU 298 HA -0.14 0.04 0.37 -0.75 4.35 3.87 1zafB1 LEU 298 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 1zafB1 LEU 298 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 1zafB1 LEU 298 HG -0.28 0.15 0.06 -0.04 1.64 1.53 1zafB1 LEU 298 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1zafB1 LEU 298 HD23 -0.92 -0.01 -0.03 -0.04 0.89 -0.11 1zafB1 THR 299 H 0.01 0.61 -0.25 -0.55 8.28 8.10 1zafB1 THR 299 HA 0.06 0.02 0.48 -0.75 4.39 4.20 1zafB1 THR 299 HB 0.02 -0.09 0.03 -0.04 4.32 4.25 1zafB1 THR 299 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1zafB1 LYS 300 H 0.02 0.60 -0.14 -0.55 8.42 8.34 1zafB1 LYS 300 HA 0.01 -0.03 0.48 -0.75 4.32 4.03 1zafB1 LYS 300 HB2 0.02 0.16 0.22 -0.04 1.87 2.22 1zafB1 LYS 300 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1zafB1 LYS 300 HG2 0.02 -0.09 0.07 -0.04 1.46 1.41 1zafB1 LYS 300 HG3 0.02 0.16 0.13 -0.04 1.46 1.73 1zafB1 LYS 300 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1zafB1 LYS 300 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1zafB1 LYS 300 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1zafB1 LYS 300 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1zafB1 LEU 301 H 0.02 0.54 -0.23 -0.55 8.37 8.16 1zafB1 LEU 301 HA 0.03 0.02 0.36 -0.75 4.35 4.01 1zafB1 LEU 301 HB2 0.04 -0.00 0.01 -0.04 1.64 1.65 1zafB1 LEU 301 HB3 0.04 0.11 0.12 -0.04 1.64 1.86 1zafB1 LEU 301 HG 0.09 -0.04 -0.31 -0.04 1.64 1.34 1zafB1 LEU 301 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1zafB1 LEU 301 HD23 0.18 0.03 -0.05 -0.04 0.89 1.00 1zafB1 ALA 302 H 0.06 0.53 -0.10 -0.55 8.40 8.34 1zafB1 ALA 302 HA 0.10 0.02 0.38 -0.75 4.34 4.10 1zafB1 ALA 302 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 1zafB1 ASP 303 H 0.01 0.61 -0.26 -0.55 8.40 8.22 1zafB1 ASP 303 HA -0.06 -0.06 0.42 -0.75 4.63 4.17 1zafB1 ASP 303 HB2 -0.01 0.12 0.18 -0.04 2.71 2.96 1zafB1 ASP 303 HB3 -0.01 0.15 0.18 -0.04 2.70 2.98 1zafB1 LYS 304 H -0.02 0.51 -0.09 -0.55 8.42 8.26 1zafB1 LYS 304 HA -0.12 -0.02 0.47 -0.75 4.32 3.90 1zafB1 LYS 304 HB2 -0.02 0.15 0.16 -0.04 1.87 2.11 1zafB1 LYS 304 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.64 1zafB1 LYS 304 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.36 1zafB1 LYS 304 HG3 -0.02 0.07 0.09 -0.04 1.46 1.57 1zafB1 LYS 304 HD2 0.01 0.05 -0.03 -0.04 1.69 1.69 1zafB1 LYS 304 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 1zafB1 LYS 304 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1zafB1 LYS 304 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1zafB1 GLU 305 H -0.01 0.65 -0.09 -0.55 8.60 8.60 1zafB1 GLU 305 HA -0.01 0.05 0.49 -0.75 4.29 4.07 1zafB1 GLU 305 HB2 0.05 0.04 0.09 -0.04 2.09 2.23 1zafB1 GLU 305 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1zafB1 GLU 305 HG2 0.06 -0.07 0.05 -0.04 2.34 2.34 1zafB1 GLU 305 HG3 0.05 0.30 0.04 -0.04 2.34 2.69 1zafB1 LEU 306 H -0.02 0.56 -0.26 -0.55 8.37 8.10 1zafB1 LEU 306 HA 0.04 0.01 0.42 -0.75 4.35 4.07 1zafB1 LEU 306 HB2 -0.08 0.20 0.18 -0.04 1.64 1.90 1zafB1 LEU 306 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.39 1zafB1 LEU 306 HG 0.00 0.19 0.05 -0.04 1.64 1.85 1zafB1 LEU 306 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.36 1zafB1 LEU 306 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1zafB1 VAL 307 H -0.10 0.36 -0.20 -0.55 8.24 7.76 1zafB1 VAL 307 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 1zafB1 VAL 307 HB -0.24 0.18 0.17 -0.04 2.12 2.19 1zafB1 VAL 307 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1zafB1 VAL 307 HG23 -0.06 0.03 0.09 -0.04 0.95 0.96 1zafB1 HIS 308 H -0.18 0.37 -0.17 -0.55 8.41 7.88 1zafB1 HIS 308 HA 0.07 0.00 0.41 -0.75 4.63 4.36 1zafB1 HIS 308 HB2 0.04 0.13 0.12 -0.04 3.26 3.51 1zafB1 HIS 308 HB3 0.06 0.01 0.07 -0.04 3.20 3.30 1zafB1 HIS 308 HD2 0.04 0.04 -0.04 -0.04 6.97 6.97 1zafB1 HIS 308 HE1 0.04 -0.06 -0.01 -0.04 7.75 7.67 1zafB1 MET 309 H 0.11 0.46 -0.25 -0.55 8.47 8.25 1zafB1 MET 309 HA 0.22 0.05 0.43 -0.75 4.52 4.47 1zafB1 MET 309 HB2 0.09 0.08 0.09 -0.04 2.15 2.37 1zafB1 MET 309 HB3 0.14 0.08 0.13 -0.04 2.03 2.33 1zafB1 MET 309 HG2 0.38 -0.05 -0.04 -0.04 2.63 2.88 1zafB1 MET 309 HG3 0.05 0.00 0.03 -0.04 2.56 2.60 1zafB1 MET 309 HE3 0.16 0.02 -0.02 -0.04 2.10 2.21 1zafB1 ILE 310 H 0.12 0.48 -0.23 -0.55 8.25 8.07 1zafB1 ILE 310 HA 0.09 0.00 0.39 -0.75 4.18 3.91 1zafB1 ILE 310 HB 0.08 0.13 0.13 -0.04 1.89 2.19 1zafB1 ILE 310 HG12 0.05 0.42 0.19 -0.04 1.49 2.11 1zafB1 ILE 310 HG13 0.04 -0.11 0.03 -0.04 1.21 1.12 1zafB1 ILE 310 HG23 0.08 -0.03 -0.06 -0.04 0.93 0.88 1zafB1 ILE 310 HD13 0.07 -0.04 -0.03 -0.04 0.88 0.83 1zafB1 SER 311 H 0.14 0.33 -0.15 -0.55 8.46 8.23 1zafB1 SER 311 HA 0.07 -0.01 0.40 -0.75 4.49 4.19 1zafB1 SER 311 HB2 0.15 0.14 0.14 -0.04 3.95 4.35 1zafB1 SER 311 HB3 0.09 -0.01 0.00 -0.04 3.93 3.97 1zafB1 TRP 312 H 0.30 0.52 -0.19 -0.55 7.97 8.05 1zafB1 TRP 312 HA -0.03 0.11 0.44 -0.75 4.62 4.39 1zafB1 TRP 312 HB2 0.00 0.08 0.14 -0.04 3.23 3.41 1zafB1 TRP 312 HB3 -0.02 0.04 0.24 -0.04 3.23 3.45 1zafB1 TRP 312 HD1 -0.04 0.31 -0.18 -0.04 7.22 7.28 1zafB1 TRP 312 HE1 -0.11 -0.02 -0.12 -0.04 10.20 9.91 1zafB1 TRP 312 HE3 -0.08 0.17 0.08 -0.04 7.59 7.72 1zafB1 TRP 312 HZ2 -0.15 -0.05 -0.20 -0.04 7.44 6.99 1zafB1 TRP 312 HZ3 -0.08 -0.05 -0.03 -0.04 7.13 6.93 1zafB1 TRP 312 HH2 -0.10 0.06 -0.13 -0.04 7.19 6.98 1zafB1 ALA 313 H 0.07 0.64 -0.07 -0.55 8.40 8.49 1zafB1 ALA 313 HA -1.26 -0.01 0.34 -0.75 4.34 2.66 1zafB1 ALA 313 HB3 -0.73 0.02 0.08 -0.04 1.41 0.74 1zafB1 LYS 314 H -0.14 0.43 -0.33 -0.55 8.42 7.83 1zafB1 LYS 314 HA 0.14 -0.06 0.38 -0.75 4.32 4.03 1zafB1 LYS 314 HB2 0.01 0.18 0.06 -0.04 1.87 2.08 1zafB1 LYS 314 HB3 0.04 -0.10 0.07 -0.04 1.79 1.76 1zafB1 LYS 314 HG2 0.17 -0.09 -0.01 -0.04 1.46 1.49 1zafB1 LYS 314 HG3 0.06 0.38 0.08 -0.04 1.46 1.93 1zafB1 LYS 314 HD2 0.07 -0.06 -0.05 -0.04 1.69 1.62 1zafB1 LYS 314 HD3 0.05 0.00 -0.03 -0.04 1.68 1.67 1zafB1 LYS 314 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1zafB1 LYS 314 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.98 1zafB1 LYS 315 H -0.22 0.59 -0.44 -0.55 8.42 7.79 1zafB1 LYS 315 HA -0.07 0.02 0.64 -0.75 4.32 4.15 1zafB1 LYS 315 HB2 -0.13 0.24 0.14 -0.04 1.87 2.07 1zafB1 LYS 315 HB3 -0.07 -0.08 0.12 -0.04 1.79 1.72 1zafB1 LYS 315 HG2 -0.02 -0.11 -0.02 -0.04 1.46 1.28 1zafB1 LYS 315 HG3 -0.02 0.10 -0.03 -0.04 1.46 1.48 1zafB1 LYS 315 HD2 0.06 0.11 0.01 -0.04 1.69 1.83 1zafB1 LYS 315 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1zafB1 LYS 315 HE2 0.02 -0.09 -0.05 -0.04 2.99 2.83 1zafB1 LYS 315 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1zafB1 ILE 316 H -0.36 0.44 -0.30 -0.55 8.25 7.49 1zafB1 ILE 316 HA -0.25 0.10 0.58 -0.75 4.18 3.85 1zafB1 ILE 316 HB -0.39 0.09 0.19 -0.04 1.89 1.74 1zafB1 ILE 316 HG12 -0.66 -0.02 -0.03 -0.04 1.49 0.74 1zafB1 ILE 316 HG13 -1.07 0.14 -0.01 -0.04 1.21 0.23 1zafB1 ILE 316 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1zafB1 ILE 316 HD13 -1.31 -0.03 0.01 -0.04 0.88 -0.49 1zafB1 PRO 317 HA -0.04 -0.04 0.37 -0.51 4.44 4.22 1zafB1 PRO 317 HB2 -0.07 -0.00 0.12 -0.04 2.28 2.28 1zafB1 PRO 317 HB3 -0.05 0.01 0.06 -0.04 2.02 1.99 1zafB1 PRO 317 HG2 -0.08 -0.01 0.10 -0.04 2.03 1.99 1zafB1 PRO 317 HG3 -0.07 0.07 0.10 -0.04 2.03 2.10 1zafB1 PRO 317 HD2 -0.12 0.04 0.18 -0.04 3.68 3.74 1zafB1 PRO 317 HD3 -0.12 0.35 0.33 -0.04 3.65 4.17 1zafB1 GLY 318 H -0.01 0.13 0.15 -0.55 8.43 8.15 1zafB1 GLY 318 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 1zafB1 GLY 318 HA3 -0.01 0.17 0.54 -0.51 4.01 4.21 1zafB1 PHE 319 H 0.09 0.74 -0.32 -0.55 8.34 8.30 1zafB1 PHE 319 HA -0.07 0.01 0.34 -0.75 4.62 4.15 1zafB1 PHE 319 HB2 -0.16 0.05 0.08 -0.04 3.15 3.07 1zafB1 PHE 319 HB3 -0.13 0.08 0.13 -0.04 3.06 3.10 1zafB1 PHE 319 HD2 -0.09 -0.01 -0.20 -0.04 7.28 6.95 1zafB1 PHE 319 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.20 1zafB1 PHE 319 HZ 0.01 0.07 0.00 -0.04 7.32 7.36 1zafB1 VAL 320 H 0.07 0.21 -0.09 -0.55 8.24 7.87 1zafB1 VAL 320 HA -0.10 0.08 0.38 -0.75 4.13 3.74 1zafB1 VAL 320 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1zafB1 VAL 320 HG13 0.08 0.03 0.08 -0.04 0.97 1.12 1zafB1 VAL 320 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 1zafB1 GLU 321 H -0.07 0.15 -0.75 -0.55 8.60 7.38 1zafB1 GLU 321 HA -0.07 0.08 0.57 -0.75 4.29 4.12 1zafB1 GLU 321 HB2 -0.04 0.18 0.10 -0.04 2.09 2.28 1zafB1 GLU 321 HB3 -0.04 -0.04 0.08 -0.04 1.99 1.94 1zafB1 GLU 321 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.26 1zafB1 GLU 321 HG3 -0.03 -0.09 -0.05 -0.04 2.34 2.12 1zafB1 LEU 322 H -0.21 0.44 -0.30 -0.55 8.37 7.75 1zafB1 LEU 322 HA -0.11 -0.03 0.49 -0.75 4.35 3.95 1zafB1 LEU 322 HB2 -0.41 0.20 0.02 -0.04 1.64 1.40 1zafB1 LEU 322 HB3 -0.18 -0.22 0.07 -0.04 1.64 1.27 1zafB1 LEU 322 HG -0.16 0.19 0.01 -0.04 1.64 1.64 1zafB1 LEU 322 HD13 -0.23 0.00 -0.07 -0.04 0.93 0.59 1zafB1 LEU 322 HD23 -0.05 -0.04 -0.16 -0.04 0.89 0.59 1zafB1 SER 323 H -0.10 -0.02 0.16 -0.55 8.46 7.95 1zafB1 SER 323 HA -0.15 0.23 0.55 -0.75 4.49 4.38 1zafB1 SER 323 HB2 -0.17 0.01 0.13 -0.04 3.95 3.88 1zafB1 SER 323 HB3 -0.08 0.09 0.15 -0.04 3.93 4.05 1zafB1 LEU 324 H -0.24 0.21 0.17 -0.55 8.37 7.97 1zafB1 LEU 324 HA -0.11 0.17 0.31 -0.75 4.35 3.96 1zafB1 LEU 324 HB2 -0.16 0.09 0.14 -0.04 1.64 1.67 1zafB1 LEU 324 HB3 -0.39 -0.06 0.12 -0.04 1.64 1.27 1zafB1 LEU 324 HG 0.06 -0.05 -0.30 -0.04 1.64 1.30 1zafB1 LEU 324 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1zafB1 LEU 324 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 1zafB1 PHE 325 H -0.30 0.08 -0.18 -0.55 8.34 7.38 1zafB1 PHE 325 HA -0.00 0.10 0.39 -0.75 4.62 4.35 1zafB1 PHE 325 HB2 -0.01 -0.04 0.02 -0.04 3.15 3.07 1zafB1 PHE 325 HB3 0.00 0.05 0.00 -0.04 3.06 3.08 1zafB1 PHE 325 HD2 -0.00 0.00 -0.04 -0.04 7.28 7.19 1zafB1 PHE 325 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.36 1zafB1 PHE 325 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 1zafB1 ASP 326 H 0.04 0.14 -0.28 -0.55 8.40 7.75 1zafB1 ASP 326 HA 0.06 0.08 0.51 -0.75 4.63 4.53 1zafB1 ASP 326 HB2 -0.07 0.08 0.17 -0.04 2.71 2.85 1zafB1 ASP 326 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.70 1zafB1 GLN 327 H -0.10 0.52 -0.13 -0.55 8.47 8.21 1zafB1 GLN 327 HA -0.15 0.05 0.33 -0.75 4.36 3.84 1zafB1 GLN 327 HB2 -0.07 0.09 0.10 -0.04 2.15 2.24 1zafB1 GLN 327 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.91 1zafB1 GLN 327 HG2 -1.35 0.07 -0.09 -0.04 2.40 0.99 1zafB1 GLN 327 HG3 -0.39 0.03 -0.23 -0.04 2.39 1.76 1zafB1 GLN 327 HE21 -0.14 -0.02 -0.08 -0.04 6.97 6.68 1zafB1 GLN 327 HE22 -0.22 0.01 -0.68 -0.04 7.69 6.76 1zafB1 VAL 328 H 0.09 0.50 -0.22 -0.55 8.24 8.06 1zafB1 VAL 328 HA 0.13 0.02 0.37 -0.75 4.13 3.89 1zafB1 VAL 328 HB 0.13 0.07 0.11 -0.04 2.12 2.40 1zafB1 VAL 328 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.77 1zafB1 VAL 328 HG23 0.11 0.04 -0.04 -0.04 0.95 1.02 1zafB1 ARG 329 H 0.10 0.53 -0.05 -0.55 8.46 8.50 1zafB1 ARG 329 HA 0.09 0.04 0.39 -0.75 4.34 4.11 1zafB1 ARG 329 HB2 0.07 -0.05 0.14 -0.04 1.90 2.02 1zafB1 ARG 329 HB3 0.08 0.00 0.19 -0.04 1.80 2.03 1zafB1 ARG 329 HG2 0.07 0.15 -0.20 -0.04 1.67 1.65 1zafB1 ARG 329 HG3 0.06 -0.03 0.03 -0.04 1.67 1.70 1zafB1 ARG 329 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1zafB1 ARG 329 HD3 0.05 -0.12 -0.01 -0.04 3.22 3.10 1zafB1 LEU 330 H 0.12 0.65 -0.14 -0.55 8.37 8.45 1zafB1 LEU 330 HA 0.12 0.10 0.39 -0.75 4.35 4.21 1zafB1 LEU 330 HB2 0.25 0.08 0.12 -0.04 1.64 2.05 1zafB1 LEU 330 HB3 0.21 0.04 -0.03 -0.04 1.64 1.82 1zafB1 LEU 330 HG 0.09 0.03 0.00 -0.04 1.64 1.72 1zafB1 LEU 330 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 1zafB1 LEU 330 HD23 0.09 0.06 -0.16 -0.04 0.89 0.85 1zafB1 LEU 331 H 0.20 0.51 -0.15 -0.55 8.37 8.40 1zafB1 LEU 331 HA 0.22 -0.01 0.52 -0.75 4.35 4.32 1zafB1 LEU 331 HB2 0.17 0.09 0.17 -0.04 1.64 2.03 1zafB1 LEU 331 HB3 0.16 -0.09 0.03 -0.04 1.64 1.70 1zafB1 LEU 331 HG 0.29 0.12 0.06 -0.04 1.64 2.07 1zafB1 LEU 331 HD13 0.17 -0.02 -0.04 -0.04 0.93 0.99 1zafB1 LEU 331 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1zafB1 GLU 332 H 0.17 0.71 -0.02 -0.55 8.60 8.92 1zafB1 GLU 332 HA 0.29 -0.05 0.46 -0.75 4.29 4.23 1zafB1 GLU 332 HB2 0.15 0.13 0.10 -0.04 2.09 2.42 1zafB1 GLU 332 HB3 0.18 0.01 0.13 -0.04 1.99 2.26 1zafB1 GLU 332 HG2 0.07 -0.13 0.01 -0.04 2.34 2.25 1zafB1 GLU 332 HG3 0.11 0.36 0.03 -0.04 2.34 2.80 1zafB1 SER 333 H 0.18 0.40 -0.32 -0.55 8.46 8.18 1zafB1 SER 333 HA 0.11 0.09 0.74 -0.75 4.49 4.67 1zafB1 SER 333 HB2 0.09 -0.03 0.16 -0.04 3.95 4.13 1zafB1 SER 333 HB3 0.11 0.19 0.28 -0.04 3.93 4.47 1zafB1 CYS 334 H 0.17 0.40 0.01 -0.55 8.50 8.53 1zafB1 CYS 334 HA -0.02 0.17 1.05 -0.75 4.58 5.03 1zafB1 CYS 334 HB2 0.07 -0.13 -0.00 -0.04 2.97 2.87 1zafB1 CYS 334 HB3 0.09 0.11 0.06 -0.04 2.97 3.18 1zafB1 TRP 335 H 0.39 0.56 0.03 -0.55 7.97 8.41 1zafB1 TRP 335 HA 0.06 0.00 0.33 -0.75 4.62 4.25 1zafB1 TRP 335 HB2 0.05 -0.07 0.04 -0.04 3.23 3.21 1zafB1 TRP 335 HB3 0.06 0.23 0.18 -0.04 3.23 3.66 1zafB1 TRP 335 HD1 0.05 0.20 0.08 -0.04 7.22 7.51 1zafB1 TRP 335 HE1 0.04 0.34 -0.09 -0.04 10.20 10.45 1zafB1 TRP 335 HE3 0.03 -0.03 -0.28 -0.04 7.59 7.27 1zafB1 TRP 335 HZ2 0.03 0.06 -0.11 -0.04 7.44 7.38 1zafB1 TRP 335 HZ3 0.04 -0.03 -0.07 -0.04 7.13 7.02 1zafB1 TRP 335 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.10 1zafB1 MET 336 H -1.38 0.23 -0.21 -0.55 8.47 6.56 1zafB1 MET 336 HA -0.30 0.04 0.43 -0.75 4.52 3.94 1zafB1 MET 336 HB2 -1.78 0.04 0.05 -0.04 2.15 0.43 1zafB1 MET 336 HB3 -0.72 0.05 0.04 -0.04 2.03 1.35 1zafB1 MET 336 HG2 -0.35 0.07 0.03 -0.04 2.63 2.34 1zafB1 MET 336 HG3 -0.24 -0.04 -0.13 -0.04 2.56 2.10 1zafB1 MET 336 HE3 -0.04 0.00 -0.11 -0.04 2.10 1.91 1zafB1 GLU 337 H -0.21 0.31 -0.19 -0.55 8.60 7.97 1zafB1 GLU 337 HA -0.06 0.02 0.41 -0.75 4.29 3.90 1zafB1 GLU 337 HB2 -0.03 0.21 0.15 -0.04 2.09 2.38 1zafB1 GLU 337 HB3 -0.00 -0.05 -0.08 -0.04 1.99 1.82 1zafB1 GLU 337 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 1zafB1 GLU 337 HG3 -0.10 -0.02 0.06 -0.04 2.34 2.25 1zafB1 VAL 338 H 0.00 0.56 -0.12 -0.55 8.24 8.13 1zafB1 VAL 338 HA -0.05 0.03 0.45 -0.75 4.13 3.80 1zafB1 VAL 338 HB 0.06 0.11 0.10 -0.04 2.12 2.34 1zafB1 VAL 338 HG13 -0.31 -0.00 -0.13 -0.04 0.97 0.49 1zafB1 VAL 338 HG23 0.12 0.03 -0.05 -0.04 0.95 1.01 1zafB1 LEU 339 H 0.04 0.66 -0.04 -0.55 8.37 8.48 1zafB1 LEU 339 HA 0.00 0.04 0.38 -0.75 4.35 4.02 1zafB1 LEU 339 HB2 0.08 0.08 0.18 -0.04 1.64 1.93 1zafB1 LEU 339 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.62 1zafB1 LEU 339 HG 0.26 0.14 0.02 -0.04 1.64 2.02 1zafB1 LEU 339 HD13 0.34 -0.02 -0.02 -0.04 0.93 1.20 1zafB1 LEU 339 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 1zafB1 MET 340 H -0.02 0.61 -0.22 -0.55 8.47 8.29 1zafB1 MET 340 HA -0.03 -0.00 0.47 -0.75 4.52 4.21 1zafB1 MET 340 HB2 -0.02 0.12 0.15 -0.04 2.15 2.36 1zafB1 MET 340 HB3 0.00 -0.07 -0.01 -0.04 2.03 1.91 1zafB1 MET 340 HG2 0.00 -0.07 -0.03 -0.04 2.63 2.50 1zafB1 MET 340 HG3 -0.02 0.08 0.02 -0.04 2.56 2.60 1zafB1 MET 340 HE3 -0.06 0.02 -0.23 -0.04 2.10 1.78 1zafB1 MET 341 H -0.01 0.64 -0.14 -0.55 8.47 8.42 1zafB1 MET 341 HA 0.04 -0.03 0.42 -0.75 4.52 4.20 1zafB1 MET 341 HB2 -0.00 0.06 0.12 -0.04 2.15 2.28 1zafB1 MET 341 HB3 -0.04 0.11 0.14 -0.04 2.03 2.20 1zafB1 MET 341 HG2 -0.09 -0.02 -0.08 -0.04 2.63 2.40 1zafB1 MET 341 HG3 0.04 -0.01 -0.13 -0.04 2.56 2.41 1zafB1 MET 341 HE3 -0.56 -0.01 -0.04 -0.04 2.10 1.45 1zafB1 GLY 342 H -0.01 0.56 -0.24 -0.55 8.43 8.19 1zafB1 GLY 342 HA2 0.19 0.01 0.43 -0.51 4.01 4.12 1zafB1 GLY 342 HA3 0.00 0.10 0.28 -0.51 4.01 3.89 1zafB1 LEU 343 H -0.05 0.45 -0.15 -0.55 8.37 8.07 1zafB1 LEU 343 HA -0.19 0.11 0.36 -0.75 4.35 3.88 1zafB1 LEU 343 HB2 -0.21 0.03 0.07 -0.04 1.64 1.49 1zafB1 LEU 343 HB3 -0.15 0.09 0.16 -0.04 1.64 1.69 1zafB1 LEU 343 HG -0.38 -0.01 -0.39 -0.04 1.64 0.81 1zafB1 LEU 343 HD13 -0.85 -0.01 -0.27 -0.04 0.93 -0.23 1zafB1 LEU 343 HD23 -0.62 -0.02 -0.10 -0.04 0.89 0.11 1zafB1 MET 344 H -0.03 0.58 -0.20 -0.55 8.47 8.28 1zafB1 MET 344 HA -0.06 0.02 0.41 -0.75 4.52 4.14 1zafB1 MET 344 HB2 0.06 0.11 0.08 -0.04 2.15 2.36 1zafB1 MET 344 HB3 0.14 -0.07 -0.01 -0.04 2.03 2.05 1zafB1 MET 344 HG2 0.01 -0.04 -0.00 -0.04 2.63 2.56 1zafB1 MET 344 HG3 0.01 0.29 0.07 -0.04 2.56 2.90 1zafB1 MET 344 HE3 0.18 -0.00 -0.11 -0.04 2.10 2.13 1zafB1 TRP 345 H 0.11 0.46 -0.26 -0.55 7.97 7.72 1zafB1 TRP 345 HA -0.25 0.01 0.42 -0.75 4.62 4.04 1zafB1 TRP 345 HB2 -0.57 0.02 0.09 -0.04 3.23 2.73 1zafB1 TRP 345 HB3 -0.44 0.17 0.14 -0.04 3.23 3.07 1zafB1 TRP 345 HD1 -0.48 0.06 -0.10 -0.04 7.22 6.65 1zafB1 TRP 345 HE1 -0.05 -0.01 -0.06 -0.04 10.20 10.04 1zafB1 TRP 345 HE3 -0.27 0.01 -0.03 -0.04 7.59 7.25 1zafB1 TRP 345 HZ2 0.11 -0.07 -0.04 -0.04 7.44 7.40 1zafB1 TRP 345 HZ3 -0.06 0.10 -0.24 -0.04 7.13 6.89 1zafB1 TRP 345 HH2 0.02 -0.04 -0.23 -0.04 7.19 6.90 1zafB1 ARG 346 H -0.09 0.54 -0.15 -0.55 8.46 8.21 1zafB1 ARG 346 HA -0.33 0.00 0.40 -0.75 4.34 3.65 1zafB1 ARG 346 HB2 -0.20 0.18 0.10 -0.04 1.90 1.95 1zafB1 ARG 346 HB3 -0.19 -0.08 0.04 -0.04 1.80 1.53 1zafB1 ARG 346 HG2 -0.15 -0.10 0.00 -0.04 1.67 1.38 1zafB1 ARG 346 HG3 -0.15 0.28 0.05 -0.04 1.67 1.81 1zafB1 ARG 346 HD2 -0.33 -0.10 -0.08 -0.04 3.22 2.67 1zafB1 ARG 346 HD3 -0.80 -0.07 -0.05 -0.04 3.22 2.26 1zafB1 SER 347 H -0.17 0.24 -0.65 -0.55 8.46 7.34 1zafB1 SER 347 HA -0.15 0.09 0.68 -0.75 4.49 4.36 1zafB1 SER 347 HB2 -0.11 0.07 0.09 -0.04 3.95 3.95 1zafB1 SER 347 HB3 -0.11 0.22 0.17 -0.04 3.93 4.17 1zafB1 ILE 348 H -0.24 0.33 -0.35 -0.55 8.25 7.44 1zafB1 ILE 348 HA -0.04 0.01 0.30 -0.75 4.18 3.70 1zafB1 ILE 348 HB -0.27 0.07 0.19 -0.04 1.89 1.84 1zafB1 ILE 348 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.34 1zafB1 ILE 348 HG13 -0.04 -0.03 -0.07 -0.04 1.21 1.02 1zafB1 ILE 348 HG23 -0.63 0.01 -0.06 -0.04 0.93 0.21 1zafB1 ILE 348 HD13 0.19 -0.01 -0.19 -0.04 0.88 0.83 1zafB1 ASP 349 H -0.12 0.17 -0.35 -0.55 8.40 7.55 1zafB1 ASP 349 HA -0.12 0.17 0.74 -0.75 4.63 4.67 1zafB1 ASP 349 HB2 -0.08 0.03 0.06 -0.04 2.71 2.67 1zafB1 ASP 349 HB3 -0.20 -0.03 0.18 -0.04 2.70 2.61 1zafB1 HIS 350 H 0.02 0.51 -0.56 -0.55 8.41 7.84 1zafB1 HIS 350 HA -0.06 0.09 0.63 -0.75 4.63 4.54 1zafB1 HIS 350 HB2 -0.09 0.04 0.02 -0.04 3.26 3.20 1zafB1 HIS 350 HB3 -0.06 -0.08 0.05 -0.04 3.20 3.07 1zafB1 HIS 350 HD2 -0.04 -0.07 -0.02 -0.04 6.97 6.79 1zafB1 HIS 350 HE1 -0.10 -0.05 -0.06 -0.04 7.75 7.49 1zafB1 PRO 351 HA 0.00 0.05 0.45 -0.51 4.44 4.43 1zafB1 PRO 351 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.23 1zafB1 PRO 351 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1zafB1 PRO 351 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.00 1zafB1 PRO 351 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1zafB1 PRO 351 HD2 -0.09 0.14 0.03 -0.04 3.68 3.72 1zafB1 PRO 351 HD3 -0.05 0.18 0.04 -0.04 3.65 3.77 1zafB1 GLY 352 H 0.00 0.14 0.19 -0.55 8.43 8.21 1zafB1 GLY 352 HA2 0.01 -0.06 0.38 -0.51 4.01 3.83 1zafB1 GLY 352 HA3 0.01 0.04 0.44 -0.51 4.01 3.99 1zafB1 LYS 353 H 0.00 0.46 -0.52 -0.55 8.42 7.81 1zafB1 LYS 353 HA -0.02 0.14 0.98 -0.75 4.32 4.66 1zafB1 LYS 353 HB2 0.05 0.14 -0.13 -0.04 1.87 1.89 1zafB1 LYS 353 HB3 -0.02 -0.02 -0.16 -0.04 1.79 1.56 1zafB1 LYS 353 HG2 0.03 -0.02 -0.13 -0.04 1.46 1.30 1zafB1 LYS 353 HG3 -0.01 -0.03 -0.17 -0.04 1.46 1.22 1zafB1 LYS 353 HD2 0.02 0.07 -0.15 -0.04 1.69 1.58 1zafB1 LYS 353 HD3 0.03 0.05 -0.18 -0.04 1.68 1.54 1zafB1 LYS 353 HE2 0.03 0.02 -0.11 -0.04 2.99 2.90 1zafB1 LYS 353 HE3 0.03 -0.03 -0.24 -0.04 2.99 2.72 1zafB1 LEU 354 H -0.09 0.49 0.18 -0.55 8.37 8.41 1zafB1 LEU 354 HA -0.24 0.22 0.85 -0.75 4.35 4.43 1zafB1 LEU 354 HB2 -0.24 -0.04 0.13 -0.04 1.64 1.45 1zafB1 LEU 354 HB3 -0.65 -0.00 -0.05 -0.04 1.64 0.89 1zafB1 LEU 354 HG -0.23 -0.02 -0.30 -0.04 1.64 1.05 1zafB1 LEU 354 HD13 -0.64 -0.02 -0.08 -0.04 0.93 0.15 1zafB1 LEU 354 HD23 -0.25 0.04 -0.12 -0.04 0.89 0.52 1zafB1 ILE 355 H -0.24 0.28 -0.09 -0.55 8.25 7.65 1zafB1 ILE 355 HA -0.10 0.08 0.68 -0.75 4.18 4.09 1zafB1 ILE 355 HB -0.21 0.02 -0.12 -0.04 1.89 1.54 1zafB1 ILE 355 HG12 -0.24 -0.04 -0.12 -0.04 1.49 1.04 1zafB1 ILE 355 HG13 -0.43 0.20 -0.05 -0.04 1.21 0.88 1zafB1 ILE 355 HG23 -0.14 -0.01 -0.24 -0.04 0.93 0.50 1zafB1 ILE 355 HD13 -0.34 -0.02 -0.19 -0.04 0.88 0.29 1zafB1 PHE 356 H 0.16 0.41 0.21 -0.55 8.34 8.57 1zafB1 PHE 356 HA -0.08 0.04 0.42 -0.75 4.62 4.25 1zafB1 PHE 356 HB2 -0.05 0.16 0.15 -0.04 3.15 3.37 1zafB1 PHE 356 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.93 1zafB1 PHE 356 HD2 -0.10 0.07 0.03 -0.04 7.28 7.24 1zafB1 PHE 356 HE2 -0.29 -0.03 -0.05 -0.04 7.38 6.97 1zafB1 PHE 356 HZ -0.25 -0.04 -0.07 -0.04 7.32 6.91 1zafB1 ALA 357 H 0.08 0.34 -0.10 -0.55 8.40 8.17 1zafB1 ALA 357 HA 0.02 0.20 0.40 -0.75 4.34 4.21 1zafB1 ALA 357 HB3 0.07 0.02 -0.02 -0.04 1.41 1.43 1zafB1 PRO 358 HA -0.01 0.10 0.35 -0.51 4.44 4.37 1zafB1 PRO 358 HB2 0.03 -0.03 0.06 -0.04 2.28 2.29 1zafB1 PRO 358 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1zafB1 PRO 358 HG2 0.06 0.05 0.02 -0.04 2.03 2.11 1zafB1 PRO 358 HG3 0.07 0.07 0.05 -0.04 2.03 2.18 1zafB1 PRO 358 HD2 0.06 0.06 0.16 -0.04 3.68 3.92 1zafB1 PRO 358 HD3 0.09 0.21 0.12 -0.04 3.65 4.03 1zafB1 ASP 359 H 0.03 0.15 -0.22 -0.55 8.40 7.82 1zafB1 ASP 359 HA 0.02 0.21 0.84 -0.75 4.63 4.95 1zafB1 ASP 359 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 1zafB1 ASP 359 HB3 0.03 0.12 0.14 -0.04 2.70 2.94 1zafB1 LEU 360 H 0.05 0.71 -0.58 -0.55 8.37 7.99 1zafB1 LEU 360 HA 0.11 0.11 0.66 -0.75 4.35 4.48 1zafB1 LEU 360 HB2 0.08 0.10 -0.39 -0.04 1.64 1.39 1zafB1 LEU 360 HB3 0.11 -0.07 0.01 -0.04 1.64 1.64 1zafB1 LEU 360 HG 0.05 -0.07 -0.05 -0.04 1.64 1.53 1zafB1 LEU 360 HD13 0.20 0.01 -0.13 -0.04 0.93 0.97 1zafB1 LEU 360 HD23 -0.00 0.00 -0.22 -0.04 0.89 0.63 1zafB1 VAL 361 H 0.07 0.19 -0.08 -0.55 8.24 7.88 1zafB1 VAL 361 HA 0.03 0.20 0.90 -0.75 4.13 4.50 1zafB1 VAL 361 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 1zafB1 VAL 361 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 1zafB1 VAL 361 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 1zafB1 LEU 362 H 0.09 0.58 0.29 -0.55 8.37 8.79 1zafB1 LEU 362 HA 0.07 0.12 0.91 -0.75 4.35 4.71 1zafB1 LEU 362 HB2 0.04 0.04 0.11 -0.04 1.64 1.78 1zafB1 LEU 362 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 1zafB1 LEU 362 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 1zafB1 LEU 362 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 1zafB1 LEU 362 HD23 -0.20 0.01 -0.11 -0.04 0.89 0.55 1zafB1 ASP 363 H 0.07 0.10 0.21 -0.55 8.40 8.24 1zafB1 ASP 363 HA 0.03 0.30 0.72 -0.75 4.63 4.93 1zafB1 ASP 363 HB2 0.06 0.10 0.14 -0.04 2.71 2.97 1zafB1 ASP 363 HB3 0.07 -0.21 0.07 -0.04 2.70 2.58 1zafB1 ARG 364 H 0.05 0.43 0.24 -0.55 8.46 8.63 1zafB1 ARG 364 HA 0.19 0.08 0.35 -0.75 4.34 4.21 1zafB1 ARG 364 HB2 0.05 0.15 0.14 -0.04 1.90 2.20 1zafB1 ARG 364 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 1zafB1 ARG 364 HG2 0.14 -0.02 -0.00 -0.04 1.67 1.75 1zafB1 ARG 364 HG3 0.06 0.03 -0.02 -0.04 1.67 1.70 1zafB1 ARG 364 HD2 0.05 0.01 -0.16 -0.04 3.22 3.08 1zafB1 ARG 364 HD3 0.07 -0.06 -0.51 -0.04 3.22 2.69 1zafB1 ASP 365 H 0.06 0.12 -0.21 -0.55 8.40 7.82 1zafB1 ASP 365 HA 0.05 0.12 0.37 -0.75 4.63 4.42 1zafB1 ASP 365 HB2 0.04 0.04 0.02 -0.04 2.71 2.76 1zafB1 ASP 365 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 1zafB1 GLU 366 H 0.10 0.39 -0.37 -0.55 8.60 8.16 1zafB1 GLU 366 HA 0.07 0.09 0.53 -0.75 4.29 4.23 1zafB1 GLU 366 HB2 0.08 0.16 0.13 -0.04 2.09 2.42 1zafB1 GLU 366 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1zafB1 GLU 366 HG2 0.15 0.03 0.06 -0.04 2.34 2.53 1zafB1 GLU 366 HG3 0.10 -0.07 0.06 -0.04 2.34 2.39 1zafB1 GLY 367 H 0.14 0.47 -0.47 -0.55 8.43 8.03 1zafB1 GLY 367 HA2 -0.18 0.04 0.37 -0.51 4.01 3.72 1zafB1 GLY 367 HA3 -0.18 0.07 0.27 -0.51 4.01 3.67 1zafB1 LYS 368 H -0.00 0.25 -0.98 -0.55 8.42 7.13 1zafB1 LYS 368 HA -0.05 0.08 0.62 -0.75 4.32 4.22 1zafB1 LYS 368 HB2 0.01 0.07 0.03 -0.04 1.87 1.94 1zafB1 LYS 368 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1zafB1 LYS 368 HG2 0.02 0.07 0.03 -0.04 1.46 1.53 1zafB1 LYS 368 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1zafB1 LYS 368 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 1zafB1 LYS 368 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1zafB1 LYS 368 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1zafB1 LYS 368 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1zafB1 CYS 369 H -0.02 0.37 -0.13 -0.55 8.50 8.17 1zafB1 CYS 369 HA 0.00 0.14 0.52 -0.75 4.58 4.49 1zafB1 CYS 369 HB2 0.04 -0.16 -0.10 -0.04 2.97 2.71 1zafB1 CYS 369 HB3 0.04 0.06 -0.01 -0.04 2.97 3.03 1zafB1 VAL 370 H -0.08 0.18 -0.48 -0.55 8.24 7.31 1zafB1 VAL 370 HA -0.01 0.16 0.96 -0.75 4.13 4.48 1zafB1 VAL 370 HB -0.14 -0.04 0.03 -0.04 2.12 1.92 1zafB1 VAL 370 HG13 0.09 0.01 -0.18 -0.04 0.97 0.85 1zafB1 VAL 370 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 1zafB1 GLU 371 H 0.00 0.18 0.07 -0.55 8.60 8.31 1zafB1 GLU 371 HA -0.01 0.03 0.40 -0.75 4.29 3.96 1zafB1 GLU 371 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1zafB1 GLU 371 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 1zafB1 GLU 371 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1zafB1 GLU 371 HG3 -0.00 -0.00 -0.10 -0.04 2.34 2.20 1zafB1 GLY 372 H -0.02 0.15 0.25 -0.55 8.43 8.26 1zafB1 GLY 372 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 1zafB1 GLY 372 HA3 0.08 0.21 0.55 -0.51 4.01 4.34 1zafB1 ILE 373 H -0.13 0.47 -0.30 -0.55 8.25 7.74 1zafB1 ILE 373 HA -0.56 0.13 0.57 -0.75 4.18 3.57 1zafB1 ILE 373 HB -0.38 0.05 -0.05 -0.04 1.89 1.46 1zafB1 ILE 373 HG12 -0.79 -0.08 0.02 -0.04 1.49 0.59 1zafB1 ILE 373 HG13 -0.59 0.03 0.04 -0.04 1.21 0.65 1zafB1 ILE 373 HG23 -0.66 0.06 -0.09 -0.04 0.93 0.20 1zafB1 ILE 373 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.64 1zafB1 LEU 374 H -0.24 0.20 -0.01 -0.55 8.37 7.77 1zafB1 LEU 374 HA -0.30 0.06 0.38 -0.75 4.35 3.73 1zafB1 LEU 374 HB2 -0.13 0.27 0.07 -0.04 1.64 1.81 1zafB1 LEU 374 HB3 -0.08 -0.07 0.01 -0.04 1.64 1.45 1zafB1 LEU 374 HG -0.02 -0.03 -0.16 -0.04 1.64 1.38 1zafB1 LEU 374 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.79 1zafB1 LEU 374 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.76 1zafB1 GLU 375 H -0.11 0.15 -0.47 -0.55 8.60 7.62 1zafB1 GLU 375 HA -0.02 0.06 0.41 -0.75 4.29 3.99 1zafB1 GLU 375 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 1zafB1 GLU 375 HB3 -0.05 0.20 0.09 -0.04 1.99 2.18 1zafB1 GLU 375 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.04 1zafB1 GLU 375 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1zafB1 ILE 376 H -0.13 0.22 -0.23 -0.55 8.25 7.56 1zafB1 ILE 376 HA 0.00 0.03 0.37 -0.75 4.18 3.83 1zafB1 ILE 376 HB -0.05 0.12 0.16 -0.04 1.89 2.08 1zafB1 ILE 376 HG12 -0.21 0.05 0.17 -0.04 1.49 1.46 1zafB1 ILE 376 HG13 -0.28 0.00 0.02 -0.04 1.21 0.91 1zafB1 ILE 376 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.87 1zafB1 ILE 376 HD13 -0.06 0.02 -0.13 -0.04 0.88 0.66 1zafB1 PHE 377 H 0.08 0.56 -0.04 -0.55 8.34 8.39 1zafB1 PHE 377 HA 0.00 0.03 0.33 -0.75 4.62 4.23 1zafB1 PHE 377 HB2 -0.01 0.11 0.12 -0.04 3.15 3.32 1zafB1 PHE 377 HB3 0.01 -0.04 -0.02 -0.04 3.06 2.97 1zafB1 PHE 377 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 1zafB1 PHE 377 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.21 1zafB1 PHE 377 HZ -0.13 -0.00 -0.09 -0.04 7.32 7.05 1zafB1 ASP 378 H 0.10 0.40 -0.48 -0.55 8.40 7.88 1zafB1 ASP 378 HA 0.07 0.02 0.49 -0.75 4.63 4.45 1zafB1 ASP 378 HB2 0.03 0.17 0.19 -0.04 2.71 3.05 1zafB1 ASP 378 HB3 0.03 -0.05 -0.00 -0.04 2.70 2.63 1zafB1 MET 379 H 0.05 0.50 0.03 -0.55 8.47 8.49 1zafB1 MET 379 HA 0.02 0.04 0.55 -0.75 4.52 4.38 1zafB1 MET 379 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1zafB1 MET 379 HB3 0.02 -0.02 0.11 -0.04 2.03 2.10 1zafB1 MET 379 HG2 0.04 0.21 0.22 -0.04 2.63 3.05 1zafB1 MET 379 HG3 0.04 0.02 0.06 -0.04 2.56 2.65 1zafB1 MET 379 HE3 0.04 0.03 -0.05 -0.04 2.10 2.08 1zafB1 LEU 380 H 0.06 0.42 -0.35 -0.55 8.37 7.96 1zafB1 LEU 380 HA 0.05 0.05 0.46 -0.75 4.35 4.16 1zafB1 LEU 380 HB2 0.02 0.11 0.10 -0.04 1.64 1.82 1zafB1 LEU 380 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 1zafB1 LEU 380 HG 0.06 0.13 -0.01 -0.04 1.64 1.78 1zafB1 LEU 380 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.78 1zafB1 LEU 380 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1zafB1 LEU 381 H 0.03 0.58 -0.03 -0.55 8.37 8.40 1zafB1 LEU 381 HA -0.00 0.08 0.42 -0.75 4.35 4.09 1zafB1 LEU 381 HB2 0.03 0.07 0.19 -0.04 1.64 1.89 1zafB1 LEU 381 HB3 0.01 -0.10 0.03 -0.04 1.64 1.55 1zafB1 LEU 381 HG -0.01 0.20 0.05 -0.04 1.64 1.84 1zafB1 LEU 381 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.78 1zafB1 LEU 381 HD23 -0.05 -0.04 -0.19 -0.04 0.89 0.57 1zafB1 ALA 382 H 0.03 0.58 -0.20 -0.55 8.40 8.26 1zafB1 ALA 382 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1zafB1 ALA 382 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1zafB1 THR 383 H 0.05 0.53 -0.19 -0.55 8.28 8.12 1zafB1 THR 383 HA 0.00 -0.00 0.41 -0.75 4.39 4.05 1zafB1 THR 383 HB 0.12 0.11 0.15 -0.04 4.32 4.65 1zafB1 THR 383 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 1zafB1 THR 384 H 0.08 0.59 -0.22 -0.55 8.28 8.18 1zafB1 THR 384 HA 0.28 -0.00 0.38 -0.75 4.39 4.30 1zafB1 THR 384 HB 0.04 0.07 0.15 -0.04 4.32 4.54 1zafB1 THR 384 HG23 0.04 0.03 -0.19 -0.04 1.22 1.05 1zafB1 SER 385 H 0.04 0.57 -0.20 -0.55 8.46 8.33 1zafB1 SER 385 HA 0.03 0.03 0.42 -0.75 4.49 4.22 1zafB1 SER 385 HB2 0.01 0.19 0.20 -0.04 3.95 4.31 1zafB1 SER 385 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1zafB1 ARG 386 H -0.01 0.39 -0.36 -0.55 8.46 7.94 1zafB1 ARG 386 HA -0.03 0.00 0.49 -0.75 4.34 4.05 1zafB1 ARG 386 HB2 -0.08 0.02 0.14 -0.04 1.90 1.94 1zafB1 ARG 386 HB3 -0.27 0.19 0.21 -0.04 1.80 1.88 1zafB1 ARG 386 HG2 -0.23 -0.01 -0.01 -0.04 1.67 1.38 1zafB1 ARG 386 HG3 -0.20 -0.03 -0.12 -0.04 1.67 1.28 1zafB1 ARG 386 HD2 -0.05 -0.00 0.05 -0.04 3.22 3.18 1zafB1 ARG 386 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.10 1zafB1 PHE 387 H 0.03 0.60 0.02 -0.55 8.34 8.44 1zafB1 PHE 387 HA 0.06 -0.02 0.38 -0.75 4.62 4.28 1zafB1 PHE 387 HB2 0.09 0.16 0.17 -0.04 3.15 3.52 1zafB1 PHE 387 HB3 0.15 -0.06 0.01 -0.04 3.06 3.12 1zafB1 PHE 387 HD2 0.07 -0.02 -0.06 -0.04 7.28 7.23 1zafB1 PHE 387 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.32 1zafB1 PHE 387 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1zafB1 ARG 388 H 0.14 0.51 -0.35 -0.55 8.46 8.21 1zafB1 ARG 388 HA 0.10 0.02 0.47 -0.75 4.34 4.17 1zafB1 ARG 388 HB2 0.05 0.11 0.14 -0.04 1.90 2.16 1zafB1 ARG 388 HB3 0.04 0.10 0.21 -0.04 1.80 2.11 1zafB1 ARG 388 HG2 0.02 -0.05 -0.11 -0.04 1.67 1.48 1zafB1 ARG 388 HG3 0.01 0.01 0.08 -0.04 1.67 1.72 1zafB1 ARG 388 HD2 0.00 -0.08 0.04 -0.04 3.22 3.15 1zafB1 ARG 388 HD3 -0.02 -0.08 0.04 -0.04 3.22 3.12 1zafB1 GLU 389 H 0.04 0.56 -0.05 -0.55 8.60 8.61 1zafB1 GLU 389 HA 0.02 -0.02 0.41 -0.75 4.29 3.94 1zafB1 GLU 389 HB2 0.00 0.19 0.27 -0.04 2.09 2.52 1zafB1 GLU 389 HB3 0.01 -0.09 -0.01 -0.04 1.99 1.86 1zafB1 GLU 389 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 1zafB1 GLU 389 HG3 0.01 0.31 0.13 -0.04 2.34 2.74 1zafB1 LEU 390 H 0.06 0.52 -0.19 -0.55 8.37 8.22 1zafB1 LEU 390 HA 0.04 0.03 0.48 -0.75 4.35 4.14 1zafB1 LEU 390 HB2 0.13 0.04 -0.00 -0.04 1.64 1.76 1zafB1 LEU 390 HB3 0.07 -0.08 0.03 -0.04 1.64 1.63 1zafB1 LEU 390 HG -0.01 0.12 -0.00 -0.04 1.64 1.70 1zafB1 LEU 390 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1zafB1 LEU 390 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1zafB1 LYS 391 H 0.09 0.31 -0.67 -0.55 8.42 7.60 1zafB1 LYS 391 HA 0.10 0.06 0.34 -0.75 4.32 4.06 1zafB1 LYS 391 HB2 0.06 0.08 0.13 -0.04 1.87 2.10 1zafB1 LYS 391 HB3 0.06 -0.10 0.13 -0.04 1.79 1.85 1zafB1 LYS 391 HG2 0.04 0.10 -0.02 -0.04 1.46 1.53 1zafB1 LYS 391 HG3 0.04 0.10 -0.44 -0.04 1.46 1.11 1zafB1 LYS 391 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1zafB1 LYS 391 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1zafB1 LYS 391 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1zafB1 LYS 391 HE3 0.02 0.03 0.01 -0.04 2.99 3.02 1zafB1 LEU 392 H 0.23 0.53 0.00 -0.55 8.37 8.59 1zafB1 LEU 392 HA 0.16 -0.05 0.31 -0.75 4.35 4.01 1zafB1 LEU 392 HB2 0.34 0.01 0.09 -0.04 1.64 2.05 1zafB1 LEU 392 HB3 0.37 0.01 0.01 -0.04 1.64 1.99 1zafB1 LEU 392 HG -0.08 0.05 -0.20 -0.04 1.64 1.37 1zafB1 LEU 392 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1zafB1 LEU 392 HD23 -0.36 -0.00 -0.06 -0.04 0.89 0.42 1zafB1 GLN 393 H 0.09 0.02 0.20 -0.55 8.47 8.23 1zafB1 GLN 393 HA 0.29 0.29 0.87 -0.75 4.36 5.05 1zafB1 GLN 393 HB2 0.06 -0.13 0.11 -0.04 2.15 2.15 1zafB1 GLN 393 HB3 0.12 -0.09 0.12 -0.04 2.02 2.13 1zafB1 GLN 393 HG2 0.09 0.23 0.00 -0.04 2.40 2.68 1zafB1 GLN 393 HG3 0.06 -0.02 0.04 -0.04 2.39 2.43 1zafB1 GLN 393 HE21 0.09 -0.08 -0.01 -0.04 6.97 6.93 1zafB1 GLN 393 HE22 0.12 0.53 -0.18 -0.04 7.69 8.12 1zafB1 HIS 394 H 0.36 0.23 0.15 -0.55 8.41 8.61 1zafB1 HIS 394 HA -0.30 0.13 0.36 -0.75 4.63 4.06 1zafB1 HIS 394 HB2 0.33 0.08 0.14 -0.04 3.26 3.77 1zafB1 HIS 394 HB3 0.14 -0.06 0.13 -0.04 3.20 3.36 1zafB1 HIS 394 HD2 0.11 -0.02 -0.06 -0.04 6.97 6.95 1zafB1 HIS 394 HE1 0.30 0.07 -0.04 -0.04 7.75 8.04 1zafB1 LYS 395 H 0.09 0.13 -0.09 -0.55 8.42 8.00 1zafB1 LYS 395 HA -0.12 0.12 0.37 -0.75 4.32 3.94 1zafB1 LYS 395 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 1zafB1 LYS 395 HB3 0.07 0.03 -0.08 -0.04 1.79 1.77 1zafB1 LYS 395 HG2 0.15 0.04 -0.00 -0.04 1.46 1.60 1zafB1 LYS 395 HG3 0.10 0.03 -0.00 -0.04 1.46 1.55 1zafB1 LYS 395 HD2 0.10 0.04 -0.08 -0.04 1.69 1.71 1zafB1 LYS 395 HD3 0.15 -0.09 0.03 -0.04 1.68 1.73 1zafB1 LYS 395 HE2 0.18 0.03 -0.02 -0.04 2.99 3.13 1zafB1 LYS 395 HE3 0.13 0.01 -0.01 -0.04 2.99 3.09 1zafB1 GLU 396 H -0.03 0.08 -0.39 -0.55 8.60 7.71 1zafB1 GLU 396 HA -0.03 0.04 0.44 -0.75 4.29 3.99 1zafB1 GLU 396 HB2 -0.04 0.10 0.18 -0.04 2.09 2.30 1zafB1 GLU 396 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1zafB1 GLU 396 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1zafB1 GLU 396 HG3 0.02 -0.08 0.02 -0.04 2.34 2.25 1zafB1 TYR 397 H -0.24 0.66 -0.07 -0.55 8.29 8.09 1zafB1 TYR 397 HA -0.44 -0.03 0.32 -0.75 4.56 3.67 1zafB1 TYR 397 HB2 -1.25 -0.02 0.00 -0.04 3.06 1.74 1zafB1 TYR 397 HB3 -1.20 0.15 0.16 -0.04 2.98 2.05 1zafB1 TYR 397 HD2 -0.75 0.02 -0.04 -0.04 7.15 6.35 1zafB1 TYR 397 HE2 -0.22 0.04 -0.15 -0.04 6.85 6.49 1zafB1 LEU 398 H -0.38 0.49 -0.19 -0.55 8.37 7.74 1zafB1 LEU 398 HA -0.63 0.05 0.31 -0.75 4.35 3.32 1zafB1 LEU 398 HB2 -0.19 0.07 0.10 -0.04 1.64 1.57 1zafB1 LEU 398 HB3 -0.15 -0.02 -0.08 -0.04 1.64 1.35 1zafB1 LEU 398 HG -0.54 0.16 -0.02 -0.04 1.64 1.20 1zafB1 LEU 398 HD13 -0.15 -0.03 -0.08 -0.04 0.93 0.62 1zafB1 LEU 398 HD23 -0.18 0.02 -0.13 -0.04 0.89 0.56 1zafB1 CYS 399 H -0.16 0.45 -0.19 -0.55 8.50 8.05 1zafB1 CYS 399 HA -0.07 0.03 0.45 -0.75 4.58 4.23 1zafB1 CYS 399 HB2 -0.05 0.13 0.22 -0.04 2.97 3.23 1zafB1 CYS 399 HB3 -0.03 -0.03 0.04 -0.04 2.97 2.91 1zafB1 VAL 400 H -0.15 0.63 -0.03 -0.55 8.24 8.14 1zafB1 VAL 400 HA -0.04 -0.03 0.34 -0.75 4.13 3.65 1zafB1 VAL 400 HB -0.18 0.13 0.10 -0.04 2.12 2.13 1zafB1 VAL 400 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 1zafB1 VAL 400 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 1zafB1 LYS 401 H -0.33 0.66 -0.16 -0.55 8.42 8.04 1zafB1 LYS 401 HA -0.10 -0.01 0.41 -0.75 4.32 3.86 1zafB1 LYS 401 HB2 -0.62 0.06 0.05 -0.04 1.87 1.33 1zafB1 LYS 401 HB3 -0.29 0.10 0.03 -0.04 1.79 1.59 1zafB1 LYS 401 HG2 -0.34 -0.02 -0.09 -0.04 1.46 0.97 1zafB1 LYS 401 HG3 -0.20 -0.07 0.06 -0.04 1.46 1.21 1zafB1 LYS 401 HD2 -0.36 0.03 -0.02 -0.04 1.69 1.30 1zafB1 LYS 401 HD3 -0.34 -0.01 -0.09 -0.04 1.68 1.20 1zafB1 LYS 401 HE2 -1.19 0.00 -0.08 -0.04 2.99 1.68 1zafB1 LYS 401 HE3 -0.71 0.01 -0.05 -0.04 2.99 2.20 1zafB1 ALA 402 H 0.00 0.47 -0.22 -0.55 8.40 8.11 1zafB1 ALA 402 HA 0.22 0.03 0.43 -0.75 4.34 4.26 1zafB1 ALA 402 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1zafB1 MET 403 H -0.00 0.58 -0.14 -0.55 8.47 8.36 1zafB1 MET 403 HA 0.01 -0.02 0.39 -0.75 4.52 4.15 1zafB1 MET 403 HB2 -0.00 0.13 0.13 -0.04 2.15 2.37 1zafB1 MET 403 HB3 0.01 -0.07 -0.02 -0.04 2.03 1.91 1zafB1 MET 403 HG2 -0.01 -0.06 -0.06 -0.04 2.63 2.46 1zafB1 MET 403 HG3 -0.02 0.25 -0.03 -0.04 2.56 2.72 1zafB1 MET 403 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1zafB1 ILE 404 H 0.03 0.54 -0.22 -0.55 8.25 8.05 1zafB1 ILE 404 HA 0.04 -0.03 0.31 -0.75 4.18 3.75 1zafB1 ILE 404 HB 0.06 0.23 0.12 -0.04 1.89 2.26 1zafB1 ILE 404 HG12 0.04 -0.09 0.00 -0.04 1.49 1.40 1zafB1 ILE 404 HG13 0.01 0.30 0.07 -0.04 1.21 1.56 1zafB1 ILE 404 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.69 1zafB1 ILE 404 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 1zafB1 LEU 405 H 0.13 0.40 -0.26 -0.55 8.37 8.09 1zafB1 LEU 405 HA 0.12 0.02 0.41 -0.75 4.35 4.15 1zafB1 LEU 405 HB2 0.27 -0.03 0.07 -0.04 1.64 1.91 1zafB1 LEU 405 HB3 0.05 0.17 0.17 -0.04 1.64 1.99 1zafB1 LEU 405 HG 0.02 0.00 -0.39 -0.04 1.64 1.23 1zafB1 LEU 405 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 1zafB1 LEU 405 HD23 -0.60 -0.00 -0.02 -0.04 0.89 0.23 1zafB1 LEU 406 H 0.04 0.53 -0.07 -0.55 8.37 8.33 1zafB1 LEU 406 HA 0.08 0.05 0.44 -0.75 4.35 4.16 1zafB1 LEU 406 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1zafB1 LEU 406 HB3 0.02 -0.08 0.01 -0.04 1.64 1.56 1zafB1 LEU 406 HG -0.02 0.11 0.02 -0.04 1.64 1.71 1zafB1 LEU 406 HD13 -0.04 -0.03 -0.21 -0.04 0.93 0.61 1zafB1 LEU 406 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 1zafB1 ASN 407 H 0.05 0.51 -0.36 -0.55 8.53 8.18 1zafB1 ASN 407 HA 0.03 0.06 0.69 -0.75 4.76 4.79 1zafB1 ASN 407 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 1zafB1 ASN 407 HB3 0.03 0.09 0.00 -0.04 2.79 2.87 1zafB1 ASN 407 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1zafB1 ASN 407 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1zafB1 SER 408 H 0.06 0.37 -0.38 -0.55 8.46 7.96 1zafB1 SER 408 HA 0.05 0.06 0.45 -0.75 4.49 4.29 1zafB1 SER 408 HB2 0.06 -0.09 0.10 -0.04 3.95 3.98 1zafB1 SER 408 HB3 0.07 0.16 0.14 -0.04 3.93 4.26 1zafB1 ALA 409 H 0.04 0.28 -0.98 -0.55 8.40 7.19 1zafB1 ALA 409 HA 0.05 0.05 0.26 -0.75 4.34 3.94 1zafB1 ALA 409 HB3 0.03 -0.01 0.08 -0.04 1.41 1.48 1zafB1 MET 410 H 0.05 1.39 -0.34 -0.55 8.47 9.03 1zafB1 MET 410 HA 0.03 0.10 0.47 -0.75 4.52 4.37 1zafB1 MET 410 HB2 0.05 0.09 0.08 -0.04 2.15 2.32 1zafB1 MET 410 HB3 0.03 -0.04 0.04 -0.04 2.03 2.03 1zafB1 MET 410 HG2 0.04 -0.09 -0.28 -0.04 2.63 2.26 1zafB1 MET 410 HG3 0.03 0.02 -0.03 -0.04 2.56 2.54 1zafB1 MET 410 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1zafB1 ASP 421 HA -0.01 -0.13 0.29 -0.75 4.63 4.03 1zafB1 ASP 421 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 1zafB1 ASP 421 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.68 1zafB1 SER 422 H -0.01 0.01 0.26 -0.55 8.46 8.17 1zafB1 SER 422 HA -0.03 0.33 1.02 -0.75 4.49 5.06 1zafB1 SER 422 HB2 -0.02 -0.03 0.26 -0.04 3.95 4.11 1zafB1 SER 422 HB3 -0.05 0.06 0.07 -0.04 3.93 3.97 1zafB1 SER 423 H 0.00 0.08 0.27 -0.55 8.46 8.27 1zafB1 SER 423 HA 0.01 0.13 0.32 -0.75 4.49 4.19 1zafB1 SER 423 HB2 0.01 0.03 0.29 -0.04 3.95 4.23 1zafB1 SER 423 HB3 0.01 -0.03 0.11 -0.04 3.93 3.97 1zafB1 ARG 424 H 0.00 0.05 -0.47 -0.55 8.46 7.49 1zafB1 ARG 424 HA 0.01 0.09 0.49 -0.75 4.34 4.17 1zafB1 ARG 424 HB2 -0.01 0.01 -0.04 -0.04 1.90 1.82 1zafB1 ARG 424 HB3 -0.01 0.06 -0.07 -0.04 1.80 1.74 1zafB1 ARG 424 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1zafB1 ARG 424 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 1zafB1 ARG 424 HD2 0.01 0.03 -0.12 -0.04 3.22 3.10 1zafB1 ARG 424 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1zafB1 LYS 425 H -0.00 0.05 -0.22 -0.55 8.42 7.69 1zafB1 LYS 425 HA 0.04 0.02 0.41 -0.75 4.32 4.03 1zafB1 LYS 425 HB2 -0.01 0.09 0.19 -0.04 1.87 2.10 1zafB1 LYS 425 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.90 1zafB1 LYS 425 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 1zafB1 LYS 425 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 1zafB1 LYS 425 HD2 -0.04 0.04 -0.16 -0.04 1.69 1.49 1zafB1 LYS 425 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1zafB1 LYS 425 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.88 1zafB1 LYS 425 HE3 -0.02 0.11 0.10 -0.04 2.99 3.13 1zafB1 LEU 426 H 0.01 0.59 -0.35 -0.55 8.37 8.08 1zafB1 LEU 426 HA 0.01 0.08 0.40 -0.75 4.35 4.09 1zafB1 LEU 426 HB2 0.00 -0.10 -0.09 -0.04 1.64 1.42 1zafB1 LEU 426 HB3 0.02 0.15 0.12 -0.04 1.64 1.89 1zafB1 LEU 426 HG 0.03 0.04 -0.16 -0.04 1.64 1.50 1zafB1 LEU 426 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1zafB1 LEU 426 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1zafB1 ALA 427 H 0.03 0.44 -0.04 -0.55 8.40 8.28 1zafB1 ALA 427 HA 0.03 0.04 0.41 -0.75 4.34 4.06 1zafB1 ALA 427 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 1zafB1 HIS 428 H 0.12 0.46 -0.29 -0.55 8.41 8.15 1zafB1 HIS 428 HA -0.01 -0.00 0.41 -0.75 4.63 4.28 1zafB1 HIS 428 HB2 -0.01 0.02 0.09 -0.04 3.26 3.31 1zafB1 HIS 428 HB3 -0.02 0.15 0.07 -0.04 3.20 3.36 1zafB1 HIS 428 HD2 -0.02 0.04 -0.08 -0.04 6.97 6.86 1zafB1 HIS 428 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.66 1zafB1 LEU 429 H 0.02 0.42 -0.30 -0.55 8.37 7.97 1zafB1 LEU 429 HA -0.13 0.03 0.50 -0.75 4.35 4.00 1zafB1 LEU 429 HB2 0.00 0.13 0.21 -0.04 1.64 1.94 1zafB1 LEU 429 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1zafB1 LEU 429 HG -0.02 0.19 0.08 -0.04 1.64 1.85 1zafB1 LEU 429 HD13 0.02 0.10 -0.01 -0.04 0.93 1.00 1zafB1 LEU 429 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.65 1zafB1 LEU 430 H -0.02 0.49 -0.17 -0.55 8.37 8.13 1zafB1 LEU 430 HA -0.02 0.06 0.48 -0.75 4.35 4.11 1zafB1 LEU 430 HB2 0.01 0.12 0.02 -0.04 1.64 1.75 1zafB1 LEU 430 HB3 0.00 0.08 0.12 -0.04 1.64 1.80 1zafB1 LEU 430 HG 0.00 -0.07 -0.15 -0.04 1.64 1.38 1zafB1 LEU 430 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1zafB1 LEU 430 HD23 0.02 0.03 -0.08 -0.04 0.89 0.81 1zafB1 ASN 431 H -0.05 0.53 -0.12 -0.55 8.53 8.34 1zafB1 ASN 431 HA -0.02 0.00 0.48 -0.75 4.76 4.46 1zafB1 ASN 431 HB2 -0.04 0.15 0.16 -0.04 2.88 3.11 1zafB1 ASN 431 HB3 -0.03 -0.05 0.01 -0.04 2.79 2.68 1zafB1 ASN 431 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1zafB1 ASN 431 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 1zafB1 ALA 432 H -0.17 0.38 -0.40 -0.55 8.40 7.66 1zafB1 ALA 432 HA -0.14 0.02 0.46 -0.75 4.34 3.93 1zafB1 ALA 432 HB3 -0.21 0.08 0.11 -0.04 1.41 1.34 1zafB1 VAL 433 H -0.08 0.47 -0.16 -0.55 8.24 7.93 1zafB1 VAL 433 HA -0.06 0.02 0.46 -0.75 4.13 3.80 1zafB1 VAL 433 HB -0.04 0.10 0.10 -0.04 2.12 2.24 1zafB1 VAL 433 HG13 -0.04 -0.04 -0.03 -0.04 0.97 0.83 1zafB1 VAL 433 HG23 -0.07 0.08 0.04 -0.04 0.95 0.96 1zafB1 THR 434 H -0.03 0.57 -0.21 -0.55 8.28 8.06 1zafB1 THR 434 HA 0.00 0.01 0.42 -0.75 4.39 4.06 1zafB1 THR 434 HB -0.01 0.07 0.17 -0.04 4.32 4.51 1zafB1 THR 434 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.06 1zafB1 ASP 435 H -0.02 0.65 -0.21 -0.55 8.40 8.26 1zafB1 ASP 435 HA 0.03 -0.03 0.42 -0.75 4.63 4.30 1zafB1 ASP 435 HB2 -0.04 0.22 0.25 -0.04 2.71 3.09 1zafB1 ASP 435 HB3 -0.02 -0.08 -0.02 -0.04 2.70 2.55 1zafB1 ALA 436 H -0.02 0.48 -0.29 -0.55 8.40 8.02 1zafB1 ALA 436 HA 0.02 -0.08 0.46 -0.75 4.34 3.98 1zafB1 ALA 436 HB3 -0.05 0.06 0.15 -0.04 1.41 1.54 1zafB1 LEU 437 H 0.03 0.64 -0.05 -0.55 8.37 8.44 1zafB1 LEU 437 HA 0.07 -0.02 0.42 -0.75 4.35 4.07 1zafB1 LEU 437 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 1zafB1 LEU 437 HB3 0.03 0.14 0.19 -0.04 1.64 1.96 1zafB1 LEU 437 HG 0.03 -0.01 -0.22 -0.04 1.64 1.40 1zafB1 LEU 437 HD13 0.02 -0.02 0.08 -0.04 0.93 0.97 1zafB1 LEU 437 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1zafB1 VAL 438 H 0.07 0.68 -0.13 -0.55 8.24 8.31 1zafB1 VAL 438 HA 0.05 -0.03 0.39 -0.75 4.13 3.79 1zafB1 VAL 438 HB 0.09 0.17 0.19 -0.04 2.12 2.53 1zafB1 VAL 438 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.85 1zafB1 VAL 438 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 1zafB1 TRP 439 H 0.28 0.61 -0.22 -0.55 7.97 8.09 1zafB1 TRP 439 HA -0.00 -0.03 0.42 -0.75 4.62 4.25 1zafB1 TRP 439 HB2 -0.01 0.03 0.14 -0.04 3.23 3.35 1zafB1 TRP 439 HB3 -0.01 0.21 0.21 -0.04 3.23 3.60 1zafB1 TRP 439 HD1 -0.00 0.02 0.04 -0.04 7.22 7.23 1zafB1 TRP 439 HE1 -0.00 0.00 0.01 -0.04 10.20 10.17 1zafB1 TRP 439 HE3 -0.01 0.16 -0.18 -0.04 7.59 7.52 1zafB1 TRP 439 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1zafB1 TRP 439 HZ3 -0.00 0.02 -0.06 -0.04 7.13 7.04 1zafB1 TRP 439 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1zafB1 VAL 440 H 0.27 0.59 -0.10 -0.55 8.24 8.45 1zafB1 VAL 440 HA -0.24 0.00 0.43 -0.75 4.13 3.57 1zafB1 VAL 440 HB 0.08 0.14 0.14 -0.04 2.12 2.43 1zafB1 VAL 440 HG13 0.01 -0.04 -0.21 -0.04 0.97 0.69 1zafB1 VAL 440 HG23 0.31 0.07 -0.06 -0.04 0.95 1.23 1zafB1 ILE 441 H 0.01 0.62 -0.04 -0.55 8.25 8.29 1zafB1 ILE 441 HA -0.03 0.01 0.40 -0.75 4.18 3.80 1zafB1 ILE 441 HB -0.00 0.12 0.13 -0.04 1.89 2.10 1zafB1 ILE 441 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1zafB1 ILE 441 HG13 0.02 0.10 0.09 -0.04 1.21 1.37 1zafB1 ILE 441 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1zafB1 ILE 441 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 1zafB1 ALA 442 H -0.09 0.51 -0.23 -0.55 8.40 8.04 1zafB1 ALA 442 HA -0.07 0.00 0.44 -0.75 4.34 3.95 1zafB1 ALA 442 HB3 -0.11 0.03 0.11 -0.04 1.41 1.39 1zafB1 LYS 443 H -0.35 0.42 -0.30 -0.55 8.42 7.64 1zafB1 LYS 443 HA -0.26 0.03 0.44 -0.75 4.32 3.78 1zafB1 LYS 443 HB2 -0.73 0.14 0.20 -0.04 1.87 1.44 1zafB1 LYS 443 HB3 -0.33 -0.01 0.04 -0.04 1.79 1.44 1zafB1 LYS 443 HG2 -0.26 -0.02 0.10 -0.04 1.46 1.23 1zafB1 LYS 443 HG3 -0.44 -0.03 0.05 -0.04 1.46 1.01 1zafB1 LYS 443 HD2 -0.37 -0.05 0.01 -0.04 1.69 1.24 1zafB1 LYS 443 HD3 -1.65 0.01 0.00 -0.04 1.68 0.00 1zafB1 LYS 443 HE2 -0.16 0.00 0.02 -0.04 2.99 2.81 1zafB1 LYS 443 HE3 -0.10 -0.05 0.00 -0.04 2.99 2.80 1zafB1 SER 444 H -0.12 0.39 -0.55 -0.55 8.46 7.63 1zafB1 SER 444 HA -0.06 0.05 0.51 -0.75 4.49 4.24 1zafB1 SER 444 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 1zafB1 SER 444 HB3 -0.04 -0.01 0.14 -0.04 3.93 3.98 1zafB1 GLY 445 H -0.07 0.37 -0.20 -0.55 8.43 7.98 1zafB1 GLY 445 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 1zafB1 GLY 445 HA3 -0.04 0.13 0.65 -0.51 4.01 4.24 1zafB1 ILE 446 H -0.03 0.08 -0.16 -0.55 8.25 7.60 1zafB1 ILE 446 HA -0.01 0.08 0.48 -0.75 4.18 3.98 1zafB1 ILE 446 HB -0.01 -0.13 0.06 -0.04 1.89 1.77 1zafB1 ILE 446 HG12 -0.02 0.04 0.01 -0.04 1.49 1.48 1zafB1 ILE 446 HG13 -0.01 0.04 -0.25 -0.04 1.21 0.94 1zafB1 ILE 446 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.86 1zafB1 ILE 446 HD13 -0.00 -0.00 -0.16 -0.04 0.88 0.67 1zafB1 SER 447 H -0.01 0.07 0.16 -0.55 8.46 8.14 1zafB1 SER 447 HA -0.01 0.16 0.39 -0.75 4.49 4.28 1zafB1 SER 447 HB2 -0.01 0.02 0.19 -0.04 3.95 4.11 1zafB1 SER 447 HB3 -0.01 0.12 0.19 -0.04 3.93 4.19 1zafB1 SER 448 H -0.01 0.18 0.20 -0.55 8.46 8.28 1zafB1 SER 448 HA -0.01 0.18 0.45 -0.75 4.49 4.36 1zafB1 SER 448 HB2 -0.00 0.09 0.15 -0.04 3.95 4.14 1zafB1 SER 448 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.01 1zafB1 GLN 449 H -0.00 0.09 -0.10 -0.55 8.47 7.90 1zafB1 GLN 449 HA -0.00 0.13 0.45 -0.75 4.36 4.18 1zafB1 GLN 449 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1zafB1 GLN 449 HB3 -0.00 0.06 -0.11 -0.04 2.02 1.93 1zafB1 GLN 449 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 1zafB1 GLN 449 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 1zafB1 GLN 449 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1zafB1 GLN 449 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1zafB1 GLN 450 H -0.00 0.07 -0.32 -0.55 8.47 7.67 1zafB1 GLN 450 HA -0.00 0.08 0.47 -0.75 4.36 4.16 1zafB1 GLN 450 HB2 -0.01 0.08 0.01 -0.04 2.15 2.19 1zafB1 GLN 450 HB3 -0.00 0.07 0.03 -0.04 2.02 2.08 1zafB1 GLN 450 HG2 -0.00 -0.11 0.03 -0.04 2.40 2.28 1zafB1 GLN 450 HG3 -0.00 0.06 0.04 -0.04 2.39 2.45 1zafB1 GLN 450 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1zafB1 GLN 450 HE22 -0.00 0.04 0.00 -0.04 7.69 7.70 1zafB1 GLN 451 H -0.00 0.37 -0.40 -0.55 8.47 7.89 1zafB1 GLN 451 HA -0.00 0.07 0.40 -0.75 4.36 4.07 1zafB1 GLN 451 HB2 -0.00 0.13 0.14 -0.04 2.15 2.38 1zafB1 GLN 451 HB3 -0.00 -0.03 -0.05 -0.04 2.02 1.90 1zafB1 GLN 451 HG2 -0.02 0.01 -0.17 -0.04 2.40 2.18 1zafB1 GLN 451 HG3 -0.02 0.21 -0.15 -0.04 2.39 2.40 1zafB1 GLN 451 HE21 -0.03 -0.09 -0.03 -0.04 6.97 6.79 1zafB1 GLN 451 HE22 -0.02 0.52 -0.16 -0.04 7.69 7.98 1zafB1 SER 452 H 0.00 0.39 -0.17 -0.55 8.46 8.14 1zafB1 SER 452 HA 0.01 0.04 0.41 -0.75 4.49 4.19 1zafB1 SER 452 HB2 0.00 0.12 0.19 -0.04 3.95 4.22 1zafB1 SER 452 HB3 0.00 -0.03 0.01 -0.04 3.93 3.88 1zafB1 MET 453 H 0.00 0.46 -0.19 -0.55 8.47 8.19 1zafB1 MET 453 HA -0.00 0.02 0.41 -0.75 4.52 4.20 1zafB1 MET 453 HB2 -0.00 0.13 0.16 -0.04 2.15 2.40 1zafB1 MET 453 HB3 -0.00 0.07 0.00 -0.04 2.03 2.06 1zafB1 MET 453 HG2 -0.00 -0.01 -0.00 -0.04 2.63 2.57 1zafB1 MET 453 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 1zafB1 MET 453 HE3 -0.00 -0.02 -0.01 -0.04 2.10 2.03 1zafB1 ARG 454 H 0.00 0.57 -0.22 -0.55 8.46 8.25 1zafB1 ARG 454 HA 0.01 0.03 0.49 -0.75 4.34 4.12 1zafB1 ARG 454 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1zafB1 ARG 454 HB3 0.01 0.09 0.20 -0.04 1.80 2.06 1zafB1 ARG 454 HG2 0.02 -0.01 -0.25 -0.04 1.67 1.38 1zafB1 ARG 454 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.57 1zafB1 ARG 454 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 1zafB1 ARG 454 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 1zafB1 LEU 455 H 0.01 0.66 -0.11 -0.55 8.37 8.38 1zafB1 LEU 455 HA 0.02 -0.01 0.39 -0.75 4.35 4.00 1zafB1 LEU 455 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1zafB1 LEU 455 HB3 0.01 0.13 0.16 -0.04 1.64 1.89 1zafB1 LEU 455 HG 0.01 -0.02 -0.19 -0.04 1.64 1.41 1zafB1 LEU 455 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1zafB1 LEU 455 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1zafB1 ALA 456 H 0.00 0.44 -0.33 -0.55 8.40 7.97 1zafB1 ALA 456 HA -0.00 0.00 0.42 -0.75 4.34 4.00 1zafB1 ALA 456 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 1zafB1 ASN 457 H -0.01 0.60 -0.01 -0.55 8.53 8.57 1zafB1 ASN 457 HA -0.04 -0.01 0.38 -0.75 4.76 4.33 1zafB1 ASN 457 HB2 -0.00 0.08 0.17 -0.04 2.88 3.09 1zafB1 ASN 457 HB3 -0.03 -0.02 -0.00 -0.04 2.79 2.69 1zafB1 ASN 457 HD21 -0.01 -0.10 -0.05 -0.04 7.03 6.84 1zafB1 ASN 457 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.58 1zafB1 LEU 458 H 0.02 0.60 -0.21 -0.55 8.37 8.23 1zafB1 LEU 458 HA 0.06 0.04 0.48 -0.75 4.35 4.18 1zafB1 LEU 458 HB2 0.05 0.13 0.16 -0.04 1.64 1.93 1zafB1 LEU 458 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.63 1zafB1 LEU 458 HG 0.07 0.10 0.03 -0.04 1.64 1.79 1zafB1 LEU 458 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1zafB1 LEU 458 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.05 1zafB1 LEU 459 H 0.01 0.55 -0.06 -0.55 8.37 8.33 1zafB1 LEU 459 HA 0.03 0.02 0.42 -0.75 4.35 4.07 1zafB1 LEU 459 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 1zafB1 LEU 459 HB3 0.01 -0.07 0.08 -0.04 1.64 1.62 1zafB1 LEU 459 HG 0.02 0.27 0.13 -0.04 1.64 2.02 1zafB1 LEU 459 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1zafB1 LEU 459 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 1zafB1 MET 460 H -0.05 0.54 -0.28 -0.55 8.47 8.13 1zafB1 MET 460 HA -0.06 0.01 0.47 -0.75 4.52 4.19 1zafB1 MET 460 HB2 -0.10 0.16 0.10 -0.04 2.15 2.27 1zafB1 MET 460 HB3 -0.13 -0.07 0.05 -0.04 2.03 1.83 1zafB1 MET 460 HG2 -0.04 -0.07 0.04 -0.04 2.63 2.53 1zafB1 MET 460 HG3 -0.04 0.16 0.02 -0.04 2.56 2.66 1zafB1 MET 460 HE3 -0.03 0.02 -0.19 -0.04 2.10 1.86 1zafB1 LEU 461 H -0.11 0.46 -0.51 -0.55 8.37 7.66 1zafB1 LEU 461 HA -0.51 0.06 0.64 -0.75 4.35 3.79 1zafB1 LEU 461 HB2 -0.17 0.26 0.12 -0.04 1.64 1.81 1zafB1 LEU 461 HB3 -0.36 -0.10 0.10 -0.04 1.64 1.24 1zafB1 LEU 461 HG -0.30 0.25 0.06 -0.04 1.64 1.61 1zafB1 LEU 461 HD13 -0.93 -0.01 -0.02 -0.04 0.93 -0.07 1zafB1 LEU 461 HD23 -0.43 -0.02 -0.03 -0.04 0.89 0.36 1zafB1 LEU 462 H -0.01 0.46 -0.24 -0.55 8.37 8.03 1zafB1 LEU 462 HA 0.08 0.05 0.41 -0.75 4.35 4.13 1zafB1 LEU 462 HB2 0.02 0.16 0.12 -0.04 1.64 1.90 1zafB1 LEU 462 HB3 0.04 -0.02 0.00 -0.04 1.64 1.62 1zafB1 LEU 462 HG 0.05 0.03 0.09 -0.04 1.64 1.77 1zafB1 LEU 462 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1zafB1 LEU 462 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1zafB1 SER 463 H -0.00 0.30 -0.31 -0.55 8.46 7.90 1zafB1 SER 463 HA 0.07 0.06 0.38 -0.75 4.49 4.24 1zafB1 SER 463 HB2 0.12 0.10 0.03 -0.04 3.95 4.16 1zafB1 SER 463 HB3 0.08 -0.02 0.03 -0.04 3.93 3.97 1zafB1 HIS 464 H 0.11 0.27 -0.34 -0.55 8.41 7.90 1zafB1 HIS 464 HA 0.03 0.03 0.46 -0.75 4.63 4.39 1zafB1 HIS 464 HB2 -0.01 0.25 0.17 -0.04 3.26 3.63 1zafB1 HIS 464 HB3 0.01 -0.03 0.04 -0.04 3.20 3.18 1zafB1 HIS 464 HD2 -0.04 -0.11 -0.11 -0.04 6.97 6.67 1zafB1 HIS 464 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.63 1zafB1 VAL 465 H 0.13 0.41 -0.16 -0.55 8.24 8.08 1zafB1 VAL 465 HA 0.10 0.03 0.46 -0.75 4.13 3.96 1zafB1 VAL 465 HB 0.08 0.15 0.16 -0.04 2.12 2.47 1zafB1 VAL 465 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 1zafB1 VAL 465 HG23 0.18 0.07 0.00 -0.04 0.95 1.16 1zafB1 ARG 466 H 0.08 0.60 -0.10 -0.55 8.46 8.48 1zafB1 ARG 466 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1zafB1 ARG 466 HB2 0.04 0.04 0.10 -0.04 1.90 2.04 1zafB1 ARG 466 HB3 0.07 0.11 0.15 -0.04 1.80 2.09 1zafB1 ARG 466 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 1zafB1 ARG 466 HG3 0.04 -0.05 -0.20 -0.04 1.67 1.42 1zafB1 ARG 466 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 1zafB1 ARG 466 HD3 -0.01 -0.04 0.11 -0.04 3.22 3.23 1zafB1 HIS 467 H 0.16 0.43 -0.29 -0.55 8.41 8.17 1zafB1 HIS 467 HA -0.01 0.04 0.50 -0.75 4.63 4.40 1zafB1 HIS 467 HB2 0.01 0.12 0.14 -0.04 3.26 3.49 1zafB1 HIS 467 HB3 -0.01 0.09 0.11 -0.04 3.20 3.35 1zafB1 HIS 467 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1zafB1 HIS 467 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 1zafB1 ALA 468 H 0.08 0.51 -0.18 -0.55 8.40 8.26 1zafB1 ALA 468 HA -0.03 -0.01 0.47 -0.75 4.34 4.00 1zafB1 ALA 468 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 1zafB1 SER 469 H -0.04 0.58 -0.20 -0.55 8.46 8.26 1zafB1 SER 469 HA -0.14 -0.01 0.32 -0.75 4.49 3.90 1zafB1 SER 469 HB2 -0.11 0.01 0.01 -0.04 3.95 3.81 1zafB1 SER 469 HB3 -0.09 0.20 0.16 -0.04 3.93 4.15 1zafB1 ASN 470 H -0.10 0.48 -0.22 -0.55 8.53 8.15 1zafB1 ASN 470 HA -0.09 0.04 0.41 -0.75 4.76 4.37 1zafB1 ASN 470 HB2 -0.18 0.14 0.21 -0.04 2.88 3.01 1zafB1 ASN 470 HB3 -0.10 -0.06 0.02 -0.04 2.79 2.61 1zafB1 ASN 470 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1zafB1 ASN 470 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.65 1zafB1 LYS 471 H -0.18 0.52 -0.11 -0.55 8.42 8.09 1zafB1 LYS 471 HA -0.08 0.01 0.44 -0.75 4.32 3.94 1zafB1 LYS 471 HB2 -0.10 0.10 0.13 -0.04 1.87 1.96 1zafB1 LYS 471 HB3 -0.07 -0.08 0.05 -0.04 1.79 1.65 1zafB1 LYS 471 HG2 -0.42 0.29 0.13 -0.04 1.46 1.42 1zafB1 LYS 471 HG3 -0.17 -0.05 0.01 -0.04 1.46 1.21 1zafB1 LYS 471 HD2 -0.14 -0.02 -0.02 -0.04 1.69 1.47 1zafB1 LYS 471 HD3 -0.22 0.00 0.00 -0.04 1.68 1.42 1zafB1 LYS 471 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1zafB1 LYS 471 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1zafB1 GLY 472 H -0.08 0.62 -0.23 -0.55 8.43 8.19 1zafB1 GLY 472 HA2 -0.00 -0.05 0.43 -0.51 4.01 3.88 1zafB1 GLY 472 HA3 -0.04 0.08 0.32 -0.51 4.01 3.86 1zafB1 MET 473 H -0.09 0.72 -0.01 -0.55 8.47 8.54 1zafB1 MET 473 HA 0.05 -0.01 0.52 -0.75 4.52 4.32 1zafB1 MET 473 HB2 -0.07 0.10 0.15 -0.04 2.15 2.28 1zafB1 MET 473 HB3 0.04 0.03 0.04 -0.04 2.03 2.09 1zafB1 MET 473 HG2 -0.14 -0.07 0.02 -0.04 2.63 2.41 1zafB1 MET 473 HG3 -0.41 0.01 0.04 -0.04 2.56 2.16 1zafB1 MET 473 HE3 -0.22 0.03 -0.09 -0.04 2.10 1.78 1zafB1 GLU 474 H -0.01 0.60 -0.11 -0.55 8.60 8.53 1zafB1 GLU 474 HA 0.01 0.04 0.47 -0.75 4.29 4.06 1zafB1 GLU 474 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 1zafB1 GLU 474 HB3 -0.00 0.08 0.19 -0.04 1.99 2.21 1zafB1 GLU 474 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1zafB1 GLU 474 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 1zafB1 HIS 475 H 0.10 0.59 -0.20 -0.55 8.41 8.36 1zafB1 HIS 475 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 1zafB1 HIS 475 HB2 -0.03 0.11 0.14 -0.04 3.26 3.43 1zafB1 HIS 475 HB3 -0.01 0.11 0.20 -0.04 3.20 3.45 1zafB1 HIS 475 HD2 -0.05 0.01 -0.09 -0.04 6.97 6.79 1zafB1 HIS 475 HE1 -0.06 -0.05 -0.12 -0.04 7.75 7.48 1zafB1 LEU 476 H 0.14 0.71 -0.01 -0.55 8.37 8.65 1zafB1 LEU 476 HA 0.06 -0.03 0.39 -0.75 4.35 4.02 1zafB1 LEU 476 HB2 0.16 0.04 0.11 -0.04 1.64 1.90 1zafB1 LEU 476 HB3 0.14 0.10 0.13 -0.04 1.64 1.97 1zafB1 LEU 476 HG 0.08 -0.01 -0.24 -0.04 1.64 1.44 1zafB1 LEU 476 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.91 1zafB1 LEU 476 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.05 1zafB1 LEU 477 H 0.04 0.59 -0.23 -0.55 8.37 8.23 1zafB1 LEU 477 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 1zafB1 LEU 477 HB2 0.05 0.12 0.14 -0.04 1.64 1.90 1zafB1 LEU 477 HB3 0.01 0.15 0.17 -0.04 1.64 1.92 1zafB1 LEU 477 HG 0.02 0.03 -0.00 -0.04 1.64 1.65 1zafB1 LEU 477 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1zafB1 LEU 477 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1zafB1 ASN 478 H -0.06 0.48 -0.31 -0.55 8.53 8.10 1zafB1 ASN 478 HA -0.06 -0.00 0.42 -0.75 4.76 4.37 1zafB1 ASN 478 HB2 -0.08 0.08 0.14 -0.04 2.88 2.98 1zafB1 ASN 478 HB3 -0.21 0.19 0.21 -0.04 2.79 2.93 1zafB1 ASN 478 HD21 -0.05 -0.04 -0.00 -0.04 7.03 6.90 1zafB1 ASN 478 HD22 -0.05 0.02 0.02 -0.04 7.74 7.69 1zafB1 MET 479 H -0.18 0.61 -0.02 -0.55 8.47 8.33 1zafB1 MET 479 HA -0.11 -0.02 0.43 -0.75 4.52 4.06 1zafB1 MET 479 HB2 -0.07 0.14 0.12 -0.04 2.15 2.30 1zafB1 MET 479 HB3 -0.06 -0.10 -0.02 -0.04 2.03 1.82 1zafB1 MET 479 HG2 -0.53 0.18 0.03 -0.04 2.63 2.26 1zafB1 MET 479 HG3 -0.08 -0.05 -0.06 -0.04 2.56 2.34 1zafB1 MET 479 HE3 -0.21 0.01 -0.03 -0.04 2.10 1.83 1zafB1 LYS 480 H -0.06 0.55 -0.33 -0.55 8.42 8.02 1zafB1 LYS 480 HA -0.08 0.13 0.52 -0.75 4.32 4.13 1zafB1 LYS 480 HB2 -0.07 -0.02 0.07 -0.04 1.87 1.80 1zafB1 LYS 480 HB3 -0.05 0.18 0.20 -0.04 1.79 2.07 1zafB1 LYS 480 HG2 -0.11 0.00 -0.25 -0.04 1.46 1.06 1zafB1 LYS 480 HG3 -0.22 -0.08 0.08 -0.04 1.46 1.21 1zafB1 LYS 480 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.50 1zafB1 LYS 480 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 1zafB1 LYS 480 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.87 1zafB1 LYS 480 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1zafB1 CYS 481 H -0.05 0.57 0.02 -0.55 8.50 8.49 1zafB1 CYS 481 HA -0.03 0.02 0.48 -0.75 4.58 4.29 1zafB1 CYS 481 HB2 -0.04 0.09 0.18 -0.04 2.97 3.16 1zafB1 CYS 481 HB3 -0.02 -0.06 0.05 -0.04 2.97 2.90 1zafB1 LYS 482 H -0.05 0.46 -0.31 -0.55 8.42 7.96 1zafB1 LYS 482 HA -0.03 0.05 0.48 -0.75 4.32 4.06 1zafB1 LYS 482 HB2 -0.06 0.25 0.15 -0.04 1.87 2.18 1zafB1 LYS 482 HB3 -0.05 -0.11 0.02 -0.04 1.79 1.62 1zafB1 LYS 482 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.34 1zafB1 LYS 482 HG3 -0.03 0.00 0.11 -0.04 1.46 1.50 1zafB1 LYS 482 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1zafB1 LYS 482 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 1zafB1 LYS 482 HE2 -0.04 0.11 -0.06 -0.04 2.99 2.96 1zafB1 LYS 482 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.84 1zafB1 ASN 483 H -0.04 0.36 -0.62 -0.55 8.53 7.68 1zafB1 ASN 483 HA -0.03 0.07 0.27 -0.75 4.76 4.31 1zafB1 ASN 483 HB2 -0.01 0.25 0.14 -0.04 2.88 3.23 1zafB1 ASN 483 HB3 -0.00 -0.11 0.16 -0.04 2.79 2.80 1zafB1 ASN 483 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1zafB1 ASN 483 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.58 1zafB1 VAL 484 H -0.04 0.40 -0.18 -0.55 8.24 7.87 1zafB1 VAL 484 HA -0.01 0.04 0.42 -0.75 4.13 3.82 1zafB1 VAL 484 HB -0.04 0.04 0.07 -0.04 2.12 2.15 1zafB1 VAL 484 HG13 -0.01 -0.04 -0.09 -0.04 0.97 0.79 1zafB1 VAL 484 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 1zafB1 VAL 485 H -0.03 0.33 -0.19 -0.55 8.24 7.79 1zafB1 VAL 485 HA 0.00 0.13 0.54 -0.75 4.13 4.04 1zafB1 VAL 485 HB 0.00 -0.02 -0.27 -0.04 2.12 1.78 1zafB1 VAL 485 HG13 -0.02 -0.02 -0.28 -0.04 0.97 0.62 1zafB1 VAL 485 HG23 0.01 0.07 -0.20 -0.04 0.95 0.80 1zafB1 PRO 486 HA -0.14 0.11 0.58 -0.51 4.44 4.48 1zafB1 PRO 486 HB2 0.21 -0.02 -0.05 -0.04 2.28 2.37 1zafB1 PRO 486 HB3 0.13 0.05 0.04 -0.04 2.02 2.20 1zafB1 PRO 486 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 1zafB1 PRO 486 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 1zafB1 PRO 486 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 1zafB1 PRO 486 HD3 0.03 0.16 0.07 -0.04 3.65 3.86 1zafB1 VAL 487 H -0.67 0.23 0.09 -0.55 8.24 7.34 1zafB1 VAL 487 HA -0.07 0.12 0.75 -0.75 4.13 4.18 1zafB1 VAL 487 HB -0.22 0.01 0.11 -0.04 2.12 1.97 1zafB1 VAL 487 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.62 1zafB1 VAL 487 HG23 -0.06 0.05 -0.32 -0.04 0.95 0.57 1zafB1 TYR 488 H 0.09 0.25 0.10 -0.55 8.29 8.18 1zafB1 TYR 488 HA -0.02 0.24 0.90 -0.75 4.56 4.93 1zafB1 TYR 488 HB2 -0.01 0.01 -0.10 -0.04 3.06 2.92 1zafB1 TYR 488 HB3 -0.01 -0.07 0.12 -0.04 2.98 2.97 1zafB1 TYR 488 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.03 1zafB1 TYR 488 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1zafB1 ASP 489 H 0.11 0.19 0.14 -0.55 8.40 8.29 1zafB1 ASP 489 HA 0.02 0.09 0.42 -0.75 4.63 4.40 1zafB1 ASP 489 HB2 -0.00 -0.00 0.19 -0.04 2.71 2.85 1zafB1 ASP 489 HB3 -0.01 0.07 0.13 -0.04 2.70 2.84 1zafB1 LEU 490 H -0.04 0.18 0.21 -0.55 8.37 8.18 1zafB1 LEU 490 HA -0.08 0.08 0.56 -0.75 4.35 4.16 1zafB1 LEU 490 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.72 1zafB1 LEU 490 HB3 -0.10 0.04 -0.02 -0.04 1.64 1.52 1zafB1 LEU 490 HG -0.05 0.01 0.02 -0.04 1.64 1.58 1zafB1 LEU 490 HD13 -0.08 0.03 -0.12 -0.04 0.93 0.72 1zafB1 LEU 490 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.76 1zafB1 LEU 491 H -0.10 0.15 0.02 -0.55 8.37 7.89 1zafB1 LEU 491 HA -0.37 0.11 0.60 -0.75 4.35 3.93 1zafB1 LEU 491 HB2 -0.10 0.01 0.11 -0.04 1.64 1.63 1zafB1 LEU 491 HB3 -0.06 0.03 0.06 -0.04 1.64 1.62 1zafB1 LEU 491 HG -0.06 -0.00 -0.25 -0.04 1.64 1.28 1zafB1 LEU 491 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.69 1zafB1 LEU 491 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1zafB1 LEU 492 H -0.06 0.23 -0.65 -0.55 8.37 7.35 1zafB1 LEU 492 HA -0.04 0.09 0.28 -0.75 4.35 3.93 1zafB1 LEU 492 HB2 0.01 0.02 -0.37 -0.04 1.64 1.26 1zafB1 LEU 492 HB3 0.02 0.03 -0.17 -0.04 1.64 1.48 1zafB1 LEU 492 HG 0.03 -0.01 -0.29 -0.04 1.64 1.33 1zafB1 LEU 492 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1zafB1 LEU 492 HD23 0.12 0.05 0.05 -0.04 0.89 1.07 1zafB1 GLU 493 H -0.07 0.61 -0.06 -0.55 8.60 8.54 1zafB1 GLU 493 HA -0.08 -0.01 0.32 -0.75 4.29 3.76 1zafB1 GLU 493 HB2 -0.10 0.08 0.17 -0.04 2.09 2.19 1zafB1 GLU 493 HB3 -0.09 -0.02 -0.06 -0.04 1.99 1.78 1zafB1 GLU 493 HG2 -0.09 -0.03 0.01 -0.04 2.34 2.19 1zafB1 GLU 493 HG3 -0.05 0.07 0.02 -0.04 2.34 2.34 1zafB1 MET 494 H -0.26 0.45 -0.35 -0.55 8.47 7.76 1zafB1 MET 494 HA -0.19 0.01 0.42 -0.75 4.52 4.01 1zafB1 MET 494 HB2 -1.08 0.09 0.11 -0.04 2.15 1.24 1zafB1 MET 494 HB3 -1.90 -0.01 0.02 -0.04 2.03 0.10 1zafB1 MET 494 HG2 -0.41 0.41 0.13 -0.04 2.63 2.72 1zafB1 MET 494 HG3 -0.71 -0.06 0.00 -0.04 2.56 1.74 1zafB1 MET 494 HE3 -0.11 -0.01 -0.13 -0.04 2.10 1.81 1zafB1 LEU 495 H -0.16 0.45 -0.17 -0.55 8.37 7.94 1zafB1 LEU 495 HA 0.47 -0.01 0.36 -0.75 4.35 4.42 1zafB1 LEU 495 HB2 0.03 0.14 0.22 -0.04 1.64 1.98 1zafB1 LEU 495 HB3 0.09 -0.02 0.06 -0.04 1.64 1.73 1zafB1 LEU 495 HG 0.24 -0.04 -0.02 -0.04 1.64 1.77 1zafB1 LEU 495 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 1zafB1 LEU 495 HD23 0.25 0.01 0.03 -0.04 0.89 1.14 1zafB1 ASN 496 H 0.07 0.59 -0.03 -0.55 8.53 8.62 1zafB1 ASN 496 HA 0.14 0.01 0.36 -0.75 4.76 4.52 1zafB1 ASN 496 HB2 0.11 0.03 0.05 -0.04 2.88 3.03 1zafB1 ASN 496 HB3 0.58 -0.06 -0.07 -0.04 2.79 3.19 1zafB1 ASN 496 HD21 0.09 -0.03 -0.04 -0.04 7.03 7.01 1zafB1 ASN 496 HD22 0.08 -0.02 -0.11 -0.04 7.74 7.65 1zafB1 ALA 497 H 0.10 0.34 -0.52 -0.55 8.40 7.77 1zafB1 ALA 497 HA 0.11 -0.06 0.37 -0.75 4.34 4.00 1zafB1 ALA 497 HB3 0.18 0.07 0.05 -0.04 1.41 1.68 1zafB1 HIS 498 H 0.04 0.06 -0.22 -0.55 8.41 7.75 1zafB1 HIS 498 HA 0.02 0.32 0.53 -0.75 4.63 4.74 1zafB1 HIS 498 HB2 0.01 -0.06 0.14 -0.04 3.26 3.30 1zafB1 HIS 498 HB3 0.02 0.23 -0.24 -0.04 3.20 3.17 1zafB1 HIS 498 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.92 1zafB1 HIS 498 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 1zafB1 VAL 499 H -0.04 0.25 -0.02 -0.55 8.24 7.89 1zafB1 VAL 499 HA -0.16 0.06 0.27 -0.75 4.13 3.55 1zafB1 VAL 499 HB -0.03 -0.02 0.05 -0.04 2.12 2.09 1zafB1 VAL 499 HG13 -0.08 0.00 -0.00 -0.04 0.97 0.85 1zafB1 VAL 499 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 1zafB1 LEU 500 H 0.02 0.21 -0.67 -0.55 8.37 7.38 1zafB1 LEU 500 HA -0.03 0.13 -0.02 -0.75 4.35 3.67 1zafB1 LEU 500 HB2 -0.22 -0.02 0.05 -0.04 1.64 1.41 1zafB1 LEU 500 HB3 -0.10 0.35 0.20 -0.04 1.64 2.06 1zafB1 LEU 500 HG 0.02 -0.06 -0.25 -0.04 1.64 1.30 1zafB1 LEU 500 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 1zafB1 LEU 500 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79