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 1qiz_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 1.684 120.946 119.914 -1.086 0.000 3.350 2 V HA 0.113 4.227 4.120 -0.010 0.000 0.354 2 V C 1.257 177.094 176.094 -0.429 0.000 1.257 2 V CA 0.818 62.748 62.300 -0.617 0.000 1.323 2 V CB -1.645 29.840 31.823 -0.564 0.000 1.201 2 V HN 0.785 nan 8.190 nan 0.000 0.447 3 N N 0.989 119.573 118.700 -0.194 0.000 2.061 3 N HA -0.343 4.391 4.740 -0.010 0.000 0.193 3 N C 1.752 177.323 175.510 0.101 0.000 1.030 3 N CA 1.969 55.106 53.050 0.145 0.000 0.856 3 N CB -0.438 38.258 38.487 0.349 0.000 1.023 3 N HN 0.547 nan 8.380 nan 0.000 0.424 4 Q N -0.951 118.904 119.800 0.092 0.000 2.079 4 Q HA -0.147 4.187 4.340 -0.010 0.000 0.200 4 Q C 1.819 177.887 176.000 0.113 0.000 0.974 4 Q CA 1.271 57.134 55.803 0.100 0.000 0.840 4 Q CB -0.313 28.486 28.738 0.101 0.000 0.898 4 Q HN 0.601 nan 8.270 nan 0.000 0.430 5 Y N 0.142 120.435 120.300 -0.011 0.000 2.181 5 Y HA -0.192 4.349 4.550 -0.014 0.000 0.288 5 Y C 1.522 177.413 175.900 -0.016 0.000 1.146 5 Y CA 1.539 59.629 58.100 -0.016 0.000 1.164 5 Y CB -0.001 38.423 38.460 -0.061 0.000 0.982 5 Y HN 0.100 nan 8.280 nan 0.000 0.515 6 L N -1.371 119.870 121.223 0.031 0.000 2.093 6 L HA -0.236 4.098 4.340 -0.010 0.000 0.208 6 L C 2.822 179.745 176.870 0.090 0.000 1.085 6 L CA 1.211 56.067 54.840 0.027 0.000 0.755 6 L CB -1.060 41.066 42.059 0.110 0.000 0.904 6 L HN 0.422 nan 8.230 nan 0.000 0.435 7 C N 0.801 120.150 119.300 0.083 0.000 2.413 7 C HA -0.133 4.321 4.460 -0.010 0.000 0.276 7 C C 2.941 177.957 174.990 0.043 0.000 1.236 7 C CA 1.083 60.156 59.018 0.091 0.000 1.735 7 C CB -1.236 26.546 27.740 0.070 0.000 2.031 7 C HN 0.646 nan 8.230 nan 0.000 0.474 8 G N 0.284 109.069 108.800 -0.025 0.000 2.469 8 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.219 8 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.219 8 G C 1.896 176.617 174.900 -0.298 0.000 1.150 8 G CA 1.776 46.817 45.100 -0.098 0.000 0.763 8 G HN 0.796 nan 8.290 nan 0.000 0.561 9 S N -0.352 115.135 115.700 -0.354 0.000 2.402 9 S HA -0.124 4.340 4.470 -0.010 0.000 0.229 9 S C 2.027 176.400 174.600 -0.378 0.000 1.021 9 S CA 1.384 59.336 58.200 -0.414 0.000 0.974 9 S CB -0.666 62.269 63.200 -0.442 0.000 0.800 9 S HN 0.554 nan 8.310 nan 0.000 0.484 10 H N 1.322 120.294 119.070 -0.163 0.000 2.395 10 H HA 0.161 4.713 4.556 -0.007 0.000 0.299 10 H C 2.180 177.427 175.328 -0.135 0.000 1.070 10 H CA 1.406 57.383 56.048 -0.119 0.000 1.356 10 H CB -0.277 29.440 29.762 -0.075 0.000 1.401 10 H HN 0.364 nan 8.280 nan 0.000 0.524 11 L N -0.023 121.175 121.223 -0.041 0.000 2.012 11 L HA -0.169 4.165 4.340 -0.010 0.000 0.210 11 L C 2.722 179.463 176.870 -0.214 0.000 1.073 11 L CA 0.721 55.506 54.840 -0.091 0.000 0.748 11 L CB -0.383 41.657 42.059 -0.031 0.000 0.891 11 L HN 0.047 nan 8.230 nan 0.000 0.431 12 V N 0.575 120.302 119.914 -0.311 0.000 2.343 12 V HA -0.287 3.827 4.120 -0.010 0.000 0.247 12 V C 2.566 178.506 176.094 -0.256 0.000 1.051 12 V CA 2.219 64.302 62.300 -0.362 0.000 1.036 12 V CB -0.547 31.031 31.823 -0.408 0.000 0.654 12 V HN 0.655 nan 8.190 nan 0.000 0.451 13 E N 0.731 120.824 120.200 -0.179 0.000 2.106 13 E HA -0.178 4.166 4.350 -0.010 0.000 0.192 13 E C 2.155 178.728 176.600 -0.043 0.000 0.984 13 E CA 1.449 57.797 56.400 -0.088 0.000 0.806 13 E CB -0.446 29.196 29.700 -0.096 0.000 0.750 13 E HN 0.531 nan 8.360 nan 0.000 0.458 14 A N 1.932 124.698 122.820 -0.091 0.000 1.930 14 A HA -0.038 4.276 4.320 -0.010 0.000 0.217 14 A C 2.339 179.821 177.584 -0.170 0.000 1.175 14 A CA 0.876 52.861 52.037 -0.087 0.000 0.627 14 A CB -0.622 18.332 19.000 -0.076 0.000 0.815 14 A HN 0.220 nan 8.150 nan 0.000 0.443 15 L N -2.064 118.951 121.223 -0.347 0.000 2.046 15 L HA -0.201 4.133 4.340 -0.010 0.000 0.208 15 L C 2.568 179.147 176.870 -0.485 0.000 1.077 15 L CA 1.766 56.252 54.840 -0.590 0.000 0.747 15 L CB -0.669 40.694 42.059 -1.161 0.000 0.896 15 L HN 0.591 nan 8.230 nan 0.000 0.432 16 Y N 0.605 120.641 120.300 -0.439 0.000 2.097 16 Y HA -0.335 4.215 4.550 -0.001 0.000 0.282 16 Y C 2.410 178.309 175.900 -0.002 0.000 1.152 16 Y CA 1.883 59.984 58.100 0.001 0.000 1.136 16 Y CB -0.239 38.262 38.460 0.070 0.000 0.975 16 Y HN 0.040 nan 8.280 nan 0.000 0.498 17 L N -0.569 120.646 121.223 -0.014 0.000 1.994 17 L HA -0.158 4.176 4.340 -0.010 0.000 0.208 17 L C 2.306 179.109 176.870 -0.112 0.000 1.071 17 L CA 1.837 56.635 54.840 -0.069 0.000 0.745 17 L CB -1.072 40.985 42.059 -0.003 0.000 0.892 17 L HN 0.169 nan 8.230 nan 0.000 0.431 18 V N -1.169 118.685 119.914 -0.100 0.000 2.307 18 V HA -0.321 3.793 4.120 -0.010 0.000 0.245 18 V C 2.520 178.569 176.094 -0.075 0.000 1.045 18 V CA 1.916 64.165 62.300 -0.084 0.000 1.024 18 V CB -0.750 31.021 31.823 -0.087 0.000 0.651 18 V HN 0.640 nan 8.190 nan 0.000 0.449 19 C N -0.327 118.928 119.300 -0.075 0.000 2.468 19 C HA 0.373 4.827 4.460 -0.010 0.000 0.277 19 C C 2.067 177.035 174.990 -0.037 0.000 1.400 19 C CA -0.011 59.001 59.018 -0.010 0.000 1.770 19 C CB -1.402 26.398 27.740 0.099 0.000 1.905 19 C HN 0.821 nan 8.230 nan 0.000 0.519 20 G N 2.354 111.077 108.800 -0.129 0.000 2.651 20 G HA2 -0.374 3.579 3.960 -0.010 0.000 0.315 20 G HA3 -0.374 3.579 3.960 -0.010 0.000 0.315 20 G C 1.023 175.855 174.900 -0.112 0.000 1.258 20 G CA 0.889 45.889 45.100 -0.167 0.000 1.002 20 G HN 0.505 nan 8.290 nan 0.000 0.551 21 E N 1.366 121.528 120.200 -0.063 0.000 2.204 21 E HA -0.150 4.194 4.350 -0.010 0.000 0.195 21 E C 2.328 178.926 176.600 -0.004 0.000 0.990 21 E CA 1.655 58.037 56.400 -0.030 0.000 0.821 21 E CB -0.292 29.397 29.700 -0.019 0.000 0.750 21 E HN 0.744 nan 8.360 nan 0.000 0.477 22 R N 0.946 121.453 120.500 0.011 0.000 2.275 22 R HA 0.220 4.553 4.340 -0.010 0.000 0.199 22 R C 1.281 177.615 176.300 0.058 0.000 0.989 22 R CA 0.544 56.666 56.100 0.037 0.000 1.016 22 R CB -0.226 30.104 30.300 0.051 0.000 0.918 22 R HN 0.282 nan 8.270 nan 0.000 0.473 23 G N 0.894 109.739 108.800 0.075 0.000 2.796 23 G HA2 -0.214 3.739 3.960 -0.010 0.000 0.226 23 G HA3 -0.214 3.739 3.960 -0.010 0.000 0.226 23 G C -0.312 174.717 174.900 0.215 0.000 1.381 23 G CA -0.119 45.022 45.100 0.068 0.000 0.867 23 G HN 0.348 nan 8.290 nan 0.000 0.552 24 F N -2.840 117.152 119.950 0.070 0.000 2.831 24 F HA 0.844 5.363 4.527 -0.013 0.000 0.318 24 F C -0.613 175.276 175.800 0.148 0.000 1.174 24 F CA -1.795 56.233 58.000 0.046 0.000 0.918 24 F CB 0.820 39.760 39.000 -0.101 0.000 1.364 24 F HN 1.118 nan 8.300 nan 0.000 0.475 25 F N 0.367 120.508 119.950 0.318 0.000 2.532 25 F HA 0.737 5.258 4.527 -0.010 0.000 0.321 25 F C -1.780 174.251 175.800 0.385 0.000 1.089 25 F CA -1.804 56.324 58.000 0.213 0.000 0.926 25 F CB 1.406 40.468 39.000 0.102 0.000 1.168 25 F HN 0.660 nan 8.300 nan 0.000 0.459 26 Y N 1.783 122.241 120.300 0.263 0.000 2.349 26 Y HA 0.594 5.140 4.550 -0.007 0.000 0.324 26 Y C -1.225 174.778 175.900 0.172 0.000 1.005 26 Y CA -0.710 57.497 58.100 0.178 0.000 1.240 26 Y CB 1.755 40.338 38.460 0.206 0.000 1.117 26 Y HN 0.804 nan 8.280 nan 0.000 0.463 27 T N 8.625 122.951 114.554 -0.379 0.000 2.864 27 T HA 0.238 4.582 4.350 -0.010 0.000 0.310 27 T C -1.904 172.505 174.700 -0.484 0.000 1.040 27 T CA -1.129 60.826 62.100 -0.241 0.000 0.977 27 T CB 1.361 70.222 68.868 -0.013 0.000 0.976 27 T HN 0.510 nan 8.240 nan 0.000 0.459 28 P HA 0.068 nan 4.420 nan 0.000 0.225 28 P C 0.240 177.477 177.300 -0.105 0.000 1.156 28 P CA 0.500 63.421 63.100 -0.297 0.000 0.787 28 P CB 0.486 32.210 31.700 0.040 0.000 0.802 29 K N 0.502 120.861 120.400 -0.069 0.000 2.459 29 K HA 0.444 4.757 4.320 -0.010 0.000 0.218 29 K C -0.283 176.303 176.600 -0.023 0.000 1.067 29 K CA 0.128 56.402 56.287 -0.021 0.000 1.045 29 K CB 0.820 33.322 32.500 0.004 0.000 1.623 29 K HN 0.021 nan 8.250 nan 0.000 0.509 30 T N 0.000 114.538 114.554 -0.027 0.000 3.816 30 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658