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_D 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 0.000 175.857 175.800 0.094 0.000 0.967 1 F CA 0.000 58.031 58.000 0.051 0.000 1.383 1 F CB 0.000 39.007 39.000 0.012 0.000 1.145 2 V N 3.060 122.762 119.914 -0.353 0.000 2.231 2 V HA -0.319 3.804 4.120 0.006 0.000 0.248 2 V C 2.247 178.261 176.094 -0.133 0.000 1.054 2 V CA 2.536 64.737 62.300 -0.164 0.000 1.015 2 V CB -0.841 30.908 31.823 -0.123 0.000 0.638 2 V HN 0.901 nan 8.190 nan 0.000 0.444 3 N N -0.159 118.363 118.700 -0.298 0.000 2.094 3 N HA -0.232 4.512 4.740 0.006 0.000 0.191 3 N C 2.042 177.518 175.510 -0.056 0.000 1.023 3 N CA 2.048 55.009 53.050 -0.149 0.000 0.857 3 N CB -0.161 38.228 38.487 -0.164 0.000 1.013 3 N HN 0.639 nan 8.380 nan 0.000 0.426 4 Q N -1.199 118.572 119.800 -0.049 0.000 2.230 4 Q HA -0.119 4.225 4.340 0.006 0.000 0.202 4 Q C 1.557 177.620 176.000 0.106 0.000 0.963 4 Q CA 0.729 56.556 55.803 0.040 0.000 0.866 4 Q CB -0.084 28.693 28.738 0.065 0.000 0.931 4 Q HN 0.440 nan 8.270 nan 0.000 0.452 5 Y N 0.921 121.224 120.300 0.004 0.000 2.163 5 Y HA -0.199 4.352 4.550 0.001 0.000 0.288 5 Y C 1.634 177.551 175.900 0.029 0.000 1.136 5 Y CA 1.367 59.489 58.100 0.036 0.000 1.147 5 Y CB -0.047 38.431 38.460 0.030 0.000 0.987 5 Y HN 0.021 nan 8.280 nan 0.000 0.509 6 L N -1.285 119.971 121.223 0.056 0.000 2.093 6 L HA -0.228 4.115 4.340 0.006 0.000 0.208 6 L C 2.844 179.755 176.870 0.068 0.000 1.085 6 L CA 1.242 56.097 54.840 0.026 0.000 0.755 6 L CB -0.997 41.114 42.059 0.087 0.000 0.904 6 L HN 0.423 nan 8.230 nan 0.000 0.435 7 C N 0.675 120.006 119.300 0.052 0.000 2.429 7 C HA -0.089 4.375 4.460 0.006 0.000 0.277 7 C C 2.905 177.916 174.990 0.035 0.000 1.262 7 C CA 0.963 60.016 59.018 0.059 0.000 1.733 7 C CB -1.260 26.493 27.740 0.022 0.000 2.010 7 C HN 0.627 nan 8.230 nan 0.000 0.483 8 G N -0.602 108.186 108.800 -0.020 0.000 2.432 8 G HA2 -0.196 3.768 3.960 0.006 0.000 0.219 8 G HA3 -0.196 3.768 3.960 0.006 0.000 0.219 8 G C 1.927 176.695 174.900 -0.220 0.000 1.135 8 G CA 1.163 46.227 45.100 -0.060 0.000 0.767 8 G HN 0.586 nan 8.290 nan 0.000 0.550 9 S N -0.333 115.206 115.700 -0.268 0.000 2.359 9 S HA -0.157 4.317 4.470 0.006 0.000 0.224 9 S C 2.167 176.571 174.600 -0.326 0.000 1.035 9 S CA 1.332 59.326 58.200 -0.343 0.000 1.018 9 S CB -0.410 62.568 63.200 -0.371 0.000 0.876 9 S HN 0.603 nan 8.310 nan 0.000 0.448 10 H N 0.483 119.462 119.070 -0.152 0.000 2.428 10 H HA 0.064 4.620 4.556 -0.001 0.000 0.296 10 H C 2.234 177.483 175.328 -0.132 0.000 1.062 10 H CA 1.200 57.177 56.048 -0.118 0.000 1.350 10 H CB -0.345 29.366 29.762 -0.085 0.000 1.403 10 H HN 0.346 nan 8.280 nan 0.000 0.533 11 L N 0.131 121.330 121.223 -0.039 0.000 2.042 11 L HA -0.170 4.173 4.340 0.006 0.000 0.210 11 L C 2.642 179.385 176.870 -0.212 0.000 1.076 11 L CA 0.792 55.577 54.840 -0.092 0.000 0.749 11 L CB -0.314 41.714 42.059 -0.051 0.000 0.893 11 L HN 0.069 nan 8.230 nan 0.000 0.432 12 V N 0.127 119.852 119.914 -0.314 0.000 2.427 12 V HA -0.267 3.856 4.120 0.006 0.000 0.248 12 V C 2.530 178.483 176.094 -0.235 0.000 1.051 12 V CA 1.984 64.057 62.300 -0.380 0.000 1.048 12 V CB -0.414 31.152 31.823 -0.429 0.000 0.666 12 V HN 0.605 nan 8.190 nan 0.000 0.456 13 E N 0.806 120.907 120.200 -0.165 0.000 2.106 13 E HA -0.207 4.147 4.350 0.006 0.000 0.192 13 E C 2.122 178.708 176.600 -0.023 0.000 0.984 13 E CA 1.540 57.894 56.400 -0.078 0.000 0.806 13 E CB -0.253 29.385 29.700 -0.103 0.000 0.750 13 E HN 0.520 nan 8.360 nan 0.000 0.458 14 A N 1.488 124.265 122.820 -0.071 0.000 1.898 14 A HA -0.065 4.258 4.320 0.006 0.000 0.216 14 A C 2.307 179.816 177.584 -0.124 0.000 1.181 14 A CA 1.044 53.043 52.037 -0.064 0.000 0.620 14 A CB -0.610 18.355 19.000 -0.057 0.000 0.819 14 A HN 0.309 nan 8.150 nan 0.000 0.442 15 L N -2.129 118.925 121.223 -0.281 0.000 2.017 15 L HA -0.212 4.132 4.340 0.006 0.000 0.208 15 L C 2.563 179.230 176.870 -0.339 0.000 1.073 15 L CA 1.876 56.415 54.840 -0.501 0.000 0.745 15 L CB -0.705 40.654 42.059 -1.166 0.000 0.894 15 L HN 0.573 nan 8.230 nan 0.000 0.432 16 Y N 0.713 120.833 120.300 -0.299 0.000 2.081 16 Y HA -0.303 4.251 4.550 0.007 0.000 0.280 16 Y C 2.349 178.263 175.900 0.023 0.000 1.163 16 Y CA 1.759 59.897 58.100 0.062 0.000 1.135 16 Y CB -0.212 38.302 38.460 0.090 0.000 0.970 16 Y HN 0.001 nan 8.280 nan 0.000 0.498 17 L N -1.476 119.769 121.223 0.037 0.000 2.056 17 L HA -0.197 4.147 4.340 0.006 0.000 0.207 17 L C 2.339 179.162 176.870 -0.078 0.000 1.078 17 L CA 1.095 55.916 54.840 -0.032 0.000 0.749 17 L CB -0.812 41.267 42.059 0.034 0.000 0.901 17 L HN 0.117 nan 8.230 nan 0.000 0.433 18 V N -0.787 119.087 119.914 -0.067 0.000 2.307 18 V HA -0.285 3.839 4.120 0.006 0.000 0.245 18 V C 2.441 178.505 176.094 -0.050 0.000 1.045 18 V CA 1.798 64.065 62.300 -0.055 0.000 1.024 18 V CB -0.405 31.386 31.823 -0.053 0.000 0.651 18 V HN 0.560 nan 8.190 nan 0.000 0.449 19 C N -0.365 118.909 119.300 -0.044 0.000 2.468 19 C HA 0.382 4.845 4.460 0.006 0.000 0.277 19 C C 2.043 177.010 174.990 -0.037 0.000 1.400 19 C CA -0.040 58.985 59.018 0.011 0.000 1.770 19 C CB -1.394 26.429 27.740 0.140 0.000 1.905 19 C HN 0.815 nan 8.230 nan 0.000 0.519 20 G N 1.425 110.140 108.800 -0.141 0.000 2.634 20 G HA2 -0.335 3.629 3.960 0.006 0.000 0.309 20 G HA3 -0.335 3.629 3.960 0.006 0.000 0.309 20 G C 0.776 175.596 174.900 -0.134 0.000 1.265 20 G CA 0.804 45.796 45.100 -0.181 0.000 0.998 20 G HN 0.482 nan 8.290 nan 0.000 0.551 21 E N 0.917 121.070 120.200 -0.078 0.000 2.204 21 E HA -0.097 4.256 4.350 0.006 0.000 0.194 21 E C 2.713 179.302 176.600 -0.017 0.000 0.989 21 E CA 1.124 57.498 56.400 -0.044 0.000 0.824 21 E CB -0.073 29.610 29.700 -0.028 0.000 0.756 21 E HN 0.595 nan 8.360 nan 0.000 0.477 22 R N 0.609 121.110 120.500 0.001 0.000 2.096 22 R HA -0.005 4.338 4.340 0.006 0.000 0.235 22 R C 1.357 177.685 176.300 0.047 0.000 1.127 22 R CA 0.704 56.824 56.100 0.033 0.000 0.968 22 R CB -0.331 30.000 30.300 0.052 0.000 0.861 22 R HN 0.161 nan 8.270 nan 0.000 0.440 23 G N 0.569 109.397 108.800 0.047 0.000 2.760 23 G HA2 -0.178 3.786 3.960 0.006 0.000 0.246 23 G HA3 -0.178 3.786 3.960 0.006 0.000 0.246 23 G C -0.421 174.575 174.900 0.160 0.000 1.359 23 G CA -0.220 44.883 45.100 0.004 0.000 0.861 23 G HN 0.372 nan 8.290 nan 0.000 0.541 24 F N -3.603 116.332 119.950 -0.025 0.000 2.773 24 F HA 0.817 5.347 4.527 0.006 0.000 0.314 24 F C -1.375 174.354 175.800 -0.118 0.000 1.160 24 F CA -2.126 55.905 58.000 0.051 0.000 0.920 24 F CB 0.801 39.839 39.000 0.063 0.000 1.323 24 F HN 0.629 nan 8.300 nan 0.000 0.457 25 F N 1.507 121.648 119.950 0.318 0.000 2.495 25 F HA 0.562 5.093 4.527 0.006 0.000 0.327 25 F C -1.237 174.816 175.800 0.422 0.000 1.103 25 F CA -0.901 57.227 58.000 0.213 0.000 0.949 25 F CB 1.966 41.034 39.000 0.114 0.000 1.142 25 F HN 0.589 nan 8.300 nan 0.000 0.457 26 Y N 2.472 122.941 120.300 0.282 0.000 2.332 26 Y HA 0.498 5.052 4.550 0.007 0.000 0.326 26 Y C -0.763 175.255 175.900 0.198 0.000 0.978 26 Y CA -0.919 57.345 58.100 0.273 0.000 1.205 26 Y CB 1.394 40.034 38.460 0.301 0.000 1.131 26 Y HN 0.557 nan 8.280 nan 0.000 0.462 27 T N 5.414 119.773 114.554 -0.326 0.000 3.068 27 T HA 0.272 4.625 4.350 0.006 0.000 0.364 27 T C -2.054 172.379 174.700 -0.445 0.000 1.161 27 T CA -1.499 60.437 62.100 -0.274 0.000 1.155 27 T CB 1.159 69.989 68.868 -0.062 0.000 1.060 27 T HN 0.520 nan 8.240 nan 0.000 0.513 28 P HA 0.064 nan 4.420 nan 0.000 0.225 28 P C 0.042 177.265 177.300 -0.128 0.000 1.148 28 P CA 0.685 63.569 63.100 -0.360 0.000 0.779 28 P CB 0.344 31.945 31.700 -0.165 0.000 0.780 29 K N -0.609 119.737 120.400 -0.090 0.000 2.536 29 K HA 0.237 4.561 4.320 0.006 0.000 0.335 29 K C -1.191 175.398 176.600 -0.018 0.000 1.390 29 K CA -0.073 56.195 56.287 -0.032 0.000 1.083 29 K CB 0.571 33.071 32.500 0.000 0.000 1.416 29 K HN -0.153 nan 8.250 nan 0.000 0.509 30 T N 0.000 114.542 114.554 -0.020 0.000 3.816 30 T HA 0.000 4.353 4.350 0.006 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658