REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vzj_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDEAERQWKA EFHRWSSYXV HWKNQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 3 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 4 D N 1.808 122.208 120.400 0.000 0.000 2.127 4 D HA -0.210 4.430 4.640 0.000 0.000 0.190 4 D C 1.648 177.964 176.300 0.027 0.000 1.000 4 D CA 1.982 55.988 54.000 0.010 0.000 0.839 4 D CB -0.032 40.773 40.800 0.007 0.000 0.955 4 D HN 0.438 nan 8.370 nan 0.000 0.446 5 E N 0.647 120.862 120.200 0.025 0.000 2.070 5 E HA -0.206 4.144 4.350 0.000 0.000 0.197 5 E C 2.123 178.754 176.600 0.052 0.000 1.004 5 E CA 1.297 57.718 56.400 0.034 0.000 0.805 5 E CB -0.165 29.551 29.700 0.026 0.000 0.744 5 E HN 0.253 nan 8.360 nan 0.000 0.451 6 A N 1.202 124.051 122.820 0.047 0.000 1.972 6 A HA -0.192 4.128 4.320 0.000 0.000 0.219 6 A C 1.730 179.379 177.584 0.109 0.000 1.169 6 A CA 1.229 53.306 52.037 0.066 0.000 0.635 6 A CB -0.244 18.779 19.000 0.040 0.000 0.810 6 A HN 0.152 nan 8.150 nan 0.000 0.446 7 E N -1.552 118.695 120.200 0.079 0.000 2.476 7 E HA 0.067 4.417 4.350 0.000 0.000 0.191 7 E C 1.639 178.336 176.600 0.162 0.000 1.064 7 E CA -0.093 56.369 56.400 0.103 0.000 0.866 7 E CB 0.189 29.890 29.700 0.001 0.000 0.952 7 E HN 0.456 nan 8.360 nan 0.000 0.492 8 R N -0.024 120.557 120.500 0.134 0.000 2.191 8 R HA 0.073 4.413 4.340 0.000 0.000 0.196 8 R C 1.955 178.327 176.300 0.120 0.000 0.991 8 R CA 0.599 56.766 56.100 0.111 0.000 1.075 8 R CB 0.413 30.752 30.300 0.065 0.000 1.040 8 R HN 0.042 nan 8.270 nan 0.000 0.526 9 Q N -1.182 118.691 119.800 0.123 0.000 2.119 9 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 9 Q C 1.390 177.462 176.000 0.119 0.000 0.972 9 Q CA 1.557 57.419 55.803 0.098 0.000 0.847 9 Q CB -0.176 28.616 28.738 0.091 0.000 0.903 9 Q HN 0.351 nan 8.270 nan 0.000 0.433 10 W N 2.310 123.627 121.300 0.029 0.000 2.353 10 W HA -0.237 4.423 4.660 -0.000 0.000 0.319 10 W C 2.231 178.799 176.519 0.081 0.000 1.207 10 W CA 1.758 59.128 57.345 0.042 0.000 1.291 10 W CB -0.103 29.367 29.460 0.017 0.000 1.159 10 W HN -0.064 nan 8.180 nan 0.000 0.478 11 K N 0.613 121.197 120.400 0.308 0.000 2.173 11 K HA -0.202 4.118 4.320 0.000 0.000 0.207 11 K C 1.921 178.517 176.600 -0.006 0.000 1.046 11 K CA 2.029 58.401 56.287 0.142 0.000 0.929 11 K CB -0.801 31.807 32.500 0.180 0.000 0.720 11 K HN 0.183 nan 8.250 nan 0.000 0.453 12 A N 0.063 122.883 122.820 -0.001 0.000 2.016 12 A HA -0.023 4.297 4.320 0.000 0.000 0.217 12 A C 1.805 179.377 177.584 -0.020 0.000 1.162 12 A CA 1.061 53.106 52.037 0.014 0.000 0.662 12 A CB -0.250 18.762 19.000 0.019 0.000 0.812 12 A HN 0.244 nan 8.150 nan 0.000 0.450 13 E N -0.964 119.140 120.200 -0.161 0.000 2.158 13 E HA -0.074 4.276 4.350 0.000 0.000 0.191 13 E C 1.611 178.037 176.600 -0.290 0.000 0.982 13 E CA 0.585 56.849 56.400 -0.227 0.000 0.823 13 E CB -0.381 29.154 29.700 -0.275 0.000 0.766 13 E HN 0.681 nan 8.360 nan 0.000 0.468 14 F N 1.250 120.828 119.950 -0.620 0.000 2.134 14 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 14 F C 2.514 178.250 175.800 -0.106 0.000 1.097 14 F CA 1.944 59.630 58.000 -0.523 0.000 1.264 14 F CB -0.209 38.294 39.000 -0.828 0.000 1.001 14 F HN 0.114 nan 8.300 nan 0.000 0.479 15 H N 0.380 119.478 119.070 0.046 0.000 2.267 15 H HA -0.200 4.356 4.556 0.000 0.000 0.297 15 H C 2.600 177.896 175.328 -0.053 0.000 1.080 15 H CA 2.562 58.641 56.048 0.053 0.000 1.278 15 H CB -0.473 29.316 29.762 0.045 0.000 1.365 15 H HN 0.228 nan 8.280 nan 0.000 0.489 16 R N -0.890 119.538 120.500 -0.121 0.000 2.096 16 R HA -0.233 4.107 4.340 0.000 0.000 0.240 16 R C 2.324 178.406 176.300 -0.364 0.000 1.139 16 R CA 2.045 58.008 56.100 -0.228 0.000 0.952 16 R CB -0.874 29.305 30.300 -0.202 0.000 0.854 16 R HN 0.558 nan 8.270 nan 0.000 0.436 17 W N 1.273 122.245 121.300 -0.547 0.000 2.333 17 W HA -0.200 4.461 4.660 0.001 0.000 0.316 17 W C 2.289 178.563 176.519 -0.408 0.000 1.215 17 W CA 2.265 59.282 57.345 -0.547 0.000 1.278 17 W CB -0.601 28.503 29.460 -0.593 0.000 1.154 17 W HN 0.038 nan 8.180 nan 0.000 0.486 18 S N 0.176 115.671 115.700 -0.341 0.000 2.380 18 S HA -0.331 4.139 4.470 0.000 0.000 0.229 18 S C 2.028 176.382 174.600 -0.410 0.000 1.043 18 S CA 2.277 60.225 58.200 -0.420 0.000 1.038 18 S CB -1.153 61.928 63.200 -0.199 0.000 0.872 18 S HN 0.515 nan 8.310 nan 0.000 0.456 19 S N 0.028 115.517 115.700 -0.352 0.000 2.428 19 S HA -0.009 4.461 4.470 0.000 0.000 0.230 19 S C 0.738 175.249 174.600 -0.148 0.000 1.014 19 S CA 0.237 58.260 58.200 -0.295 0.000 0.957 19 S CB -0.454 62.585 63.200 -0.268 0.000 0.784 19 S HN 0.344 nan 8.310 nan 0.000 0.499 23 H N -1.612 117.452 119.070 -0.011 0.000 2.524 23 H HA -0.143 4.413 4.556 0.000 0.000 0.282 23 H C 1.723 177.093 175.328 0.069 0.000 1.016 23 H CA 1.837 57.878 56.048 -0.011 0.000 1.270 23 H CB 0.347 30.068 29.762 -0.069 0.000 1.394 23 H HN 0.648 nan 8.280 nan 0.000 0.568 24 W N 1.873 123.214 121.300 0.069 0.000 2.519 24 W HA -0.046 4.614 4.660 0.001 0.000 0.313 24 W C 2.328 178.980 176.519 0.221 0.000 1.156 24 W CA 0.820 58.238 57.345 0.122 0.000 1.394 24 W CB -0.170 29.276 29.460 -0.022 0.000 1.154 24 W HN -0.181 nan 8.180 nan 0.000 0.498 25 K N 0.758 121.141 120.400 -0.028 0.000 2.286 25 K HA -0.291 4.029 4.320 0.000 0.000 0.203 25 K C 1.981 178.461 176.600 -0.200 0.000 1.045 25 K CA 1.715 57.824 56.287 -0.297 0.000 0.935 25 K CB -0.493 31.992 32.500 -0.026 0.000 0.737 25 K HN 0.161 nan 8.250 nan 0.000 0.460 26 N N 1.294 119.938 118.700 -0.093 0.000 2.022 26 N HA -0.193 4.547 4.740 0.000 0.000 0.194 26 N C 1.271 176.676 175.510 -0.176 0.000 1.057 26 N CA 1.846 54.845 53.050 -0.086 0.000 0.849 26 N CB -0.341 38.141 38.487 -0.008 0.000 1.044 26 N HN 0.291 nan 8.380 nan 0.000 0.424 27 Q N -1.237 118.430 119.800 -0.223 0.000 2.515 27 Q HA -0.035 4.305 4.340 0.000 0.000 0.215 27 Q C -0.109 175.417 176.000 -0.790 0.000 0.983 27 Q CA 0.577 56.119 55.803 -0.434 0.000 0.905 27 Q CB -0.069 28.409 28.738 -0.433 0.000 0.961 27 Q HN 0.334 nan 8.270 nan 0.000 0.503 28 F N 0.000 119.712 119.950 -0.397 0.000 2.286 28 F HA 0.000 4.527 4.527 0.000 0.000 0.279 28 F CA 0.000 57.736 58.000 -0.441 0.000 1.383 28 F CB 0.000 38.506 39.000 -0.823 0.000 1.145 28 F HN 0.000 nan 8.300 nan 0.000 0.574