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 1ocz_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.884 118.439 114.554 0.001 0.000 2.906 2 T HA 1.032 5.382 4.350 -0.000 0.000 0.295 2 T C -0.958 173.742 174.700 0.001 0.000 1.061 2 T CA -0.131 61.970 62.100 0.001 0.000 1.000 2 T CB 1.996 70.864 68.868 0.001 0.000 1.103 2 T HN 1.383 nan 8.240 nan 0.000 0.486 3 A N 1.989 124.809 122.820 0.001 0.000 2.594 3 A HA 0.741 5.061 4.320 -0.000 0.000 0.295 3 A C -0.643 176.941 177.584 0.001 0.000 1.071 3 A CA -1.174 50.864 52.037 0.001 0.000 0.685 3 A CB 1.259 20.260 19.000 0.001 0.000 1.285 3 A HN 0.944 nan 8.150 nan 0.000 0.405 4 K N 1.730 122.131 120.400 0.001 0.000 2.336 4 K HA 0.360 4.680 4.320 -0.000 0.000 0.262 4 K C -1.957 174.644 176.600 0.000 0.000 0.992 4 K CA -0.899 55.388 56.287 0.001 0.000 0.927 4 K CB 0.031 32.532 32.500 0.001 0.000 0.956 4 K HN 0.604 nan 8.250 nan 0.000 0.495 5 P HA 0.021 nan 4.420 nan 0.000 0.273 5 P C -1.033 176.267 177.300 -0.000 0.000 1.250 5 P CA -0.442 62.658 63.100 -0.000 0.000 0.793 5 P CB 0.425 32.125 31.700 -0.001 0.000 1.011 6 A N 1.626 124.446 122.820 -0.000 0.000 2.522 6 A HA 0.010 4.330 4.320 -0.000 0.000 0.256 6 A C 1.452 179.036 177.584 -0.000 0.000 1.086 6 A CA -0.031 52.006 52.037 -0.000 0.000 0.763 6 A CB -0.445 18.555 19.000 -0.001 0.000 1.024 6 A HN 0.493 nan 8.150 nan 0.000 0.502 7 K N 0.912 121.312 120.400 0.000 0.000 2.211 7 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 7 K C 0.348 176.949 176.600 0.000 0.000 1.047 7 K CA 1.742 58.029 56.287 0.000 0.000 0.935 7 K CB -0.046 32.455 32.500 0.001 0.000 0.728 7 K HN 0.892 nan 8.250 nan 0.000 0.452 8 T N -0.025 114.529 114.554 0.000 0.000 3.583 8 T HA 0.216 4.566 4.350 -0.000 0.000 0.266 8 T C -2.617 172.083 174.700 -0.001 0.000 1.296 8 T CA -1.603 60.497 62.100 -0.000 0.000 1.668 8 T CB 0.828 69.696 68.868 0.001 0.000 0.832 8 T HN -0.107 nan 8.240 nan 0.000 0.649 9 P HA 0.145 nan 4.420 nan 0.000 0.266 9 P C -0.507 176.791 177.300 -0.003 0.000 1.186 9 P CA 0.185 63.283 63.100 -0.002 0.000 0.767 9 P CB 0.450 32.148 31.700 -0.003 0.000 0.820 10 T N 1.171 115.722 114.554 -0.005 0.000 2.929 10 T HA 0.268 4.618 4.350 -0.000 0.000 0.331 10 T C 0.504 175.198 174.700 -0.009 0.000 1.120 10 T CA -0.528 61.568 62.100 -0.006 0.000 0.973 10 T CB -0.043 68.821 68.868 -0.006 0.000 1.036 10 T HN 0.484 nan 8.240 nan 0.000 0.502 11 S N 3.688 119.383 115.700 -0.009 0.000 2.568 11 S HA 0.119 4.589 4.470 -0.000 0.000 0.282 11 S C -1.625 172.966 174.600 -0.015 0.000 1.338 11 S CA -0.958 57.236 58.200 -0.011 0.000 1.045 11 S CB 0.599 63.793 63.200 -0.010 0.000 0.873 11 S HN 0.239 nan 8.310 nan 0.000 0.516 12 P HA -0.188 nan 4.420 nan 0.000 0.218 12 P C 1.023 178.308 177.300 -0.026 0.000 1.152 12 P CA 1.542 64.628 63.100 -0.022 0.000 0.857 12 P CB 0.002 31.690 31.700 -0.020 0.000 0.787 13 K N -0.025 120.363 120.400 -0.021 0.000 1.991 13 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 13 K C 2.034 178.620 176.600 -0.023 0.000 1.049 13 K CA 1.623 57.897 56.287 -0.021 0.000 0.932 13 K CB -0.959 31.532 32.500 -0.016 0.000 0.717 13 K HN 0.278 nan 8.250 nan 0.000 0.441 14 E N 0.785 120.974 120.200 -0.018 0.000 2.049 14 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 14 E C 2.270 178.856 176.600 -0.023 0.000 1.007 14 E CA 1.468 57.858 56.400 -0.017 0.000 0.809 14 E CB -0.177 29.516 29.700 -0.012 0.000 0.749 14 E HN 0.341 nan 8.360 nan 0.000 0.450 15 Q N -0.054 119.729 119.800 -0.027 0.000 2.152 15 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 15 Q C 2.213 178.178 176.000 -0.058 0.000 0.985 15 Q CA 1.365 57.146 55.803 -0.037 0.000 0.863 15 Q CB -0.196 28.520 28.738 -0.036 0.000 0.904 15 Q HN 0.277 nan 8.270 nan 0.000 0.422 16 A N 0.676 123.462 122.820 -0.058 0.000 1.898 16 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 16 A C 1.989 179.529 177.584 -0.074 0.000 1.181 16 A CA 0.916 52.906 52.037 -0.078 0.000 0.620 16 A CB -0.500 18.463 19.000 -0.062 0.000 0.819 16 A HN 0.280 nan 8.150 nan 0.000 0.442 17 I N -0.196 120.346 120.570 -0.047 0.000 2.099 17 I HA -0.232 3.938 4.170 -0.000 0.000 0.239 17 I C 2.772 178.872 176.117 -0.030 0.000 1.066 17 I CA 1.338 62.619 61.300 -0.032 0.000 1.324 17 I CB -0.825 37.164 38.000 -0.018 0.000 1.037 17 I HN 0.385 nan 8.210 nan 0.000 0.401 18 G N 0.862 109.647 108.800 -0.026 0.000 2.440 18 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 18 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 18 G C 1.783 176.668 174.900 -0.025 0.000 1.154 18 G CA 0.746 45.839 45.100 -0.012 0.000 0.767 18 G HN 0.348 nan 8.290 nan 0.000 0.552 19 L N 0.492 121.662 121.223 -0.088 0.000 2.093 19 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 19 L C 3.029 179.755 176.870 -0.241 0.000 1.085 19 L CA 1.595 56.319 54.840 -0.193 0.000 0.755 19 L CB -0.182 41.699 42.059 -0.297 0.000 0.904 19 L HN 0.211 nan 8.230 nan 0.000 0.435 20 S N -0.699 114.903 115.700 -0.163 0.000 2.343 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.219 20 S C 1.889 176.514 174.600 0.040 0.000 1.033 20 S CA 1.519 59.668 58.200 -0.085 0.000 1.014 20 S CB -0.476 62.691 63.200 -0.054 0.000 0.915 20 S HN 0.323 nan 8.310 nan 0.000 0.435 21 V N 1.883 121.823 119.914 0.043 0.000 2.282 21 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 21 V C 2.551 178.736 176.094 0.153 0.000 1.057 21 V CA 2.279 64.628 62.300 0.082 0.000 1.032 21 V CB -1.479 30.379 31.823 0.058 0.000 0.645 21 V HN 0.522 nan 8.190 nan 0.000 0.447 22 T N 0.003 114.665 114.554 0.179 0.000 2.622 22 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 22 T C 1.684 176.627 174.700 0.405 0.000 1.047 22 T CA 1.949 64.218 62.100 0.281 0.000 1.159 22 T CB -0.401 68.616 68.868 0.248 0.000 0.863 22 T HN 0.320 nan 8.240 nan 0.000 0.422 23 F N 0.914 120.894 119.950 0.051 0.000 2.126 23 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 23 F C 2.167 178.039 175.800 0.120 0.000 1.096 23 F CA 0.306 58.333 58.000 0.046 0.000 1.255 23 F CB -1.001 38.001 39.000 0.004 0.000 0.997 23 F HN 0.077 nan 8.300 nan 0.000 0.479 24 L N 0.029 121.426 121.223 0.290 0.000 2.017 24 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 24 L C 2.732 179.709 176.870 0.178 0.000 1.073 24 L CA 2.231 57.184 54.840 0.190 0.000 0.745 24 L CB -1.922 40.214 42.059 0.128 0.000 0.894 24 L HN 0.294 nan 8.230 nan 0.000 0.432 25 S N -1.539 114.278 115.700 0.195 0.000 2.440 25 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 25 S C 1.931 176.599 174.600 0.113 0.000 1.010 25 S CA 0.983 59.264 58.200 0.135 0.000 0.972 25 S CB -0.639 62.635 63.200 0.122 0.000 0.774 25 S HN 0.293 nan 8.310 nan 0.000 0.501 26 F N 0.973 120.940 119.950 0.029 0.000 2.374 26 F HA 0.433 4.960 4.527 0.000 0.000 0.291 26 F C 2.027 177.830 175.800 0.004 0.000 1.084 26 F CA 0.410 58.408 58.000 -0.003 0.000 1.413 26 F CB -0.080 38.884 39.000 -0.061 0.000 1.099 26 F HN 0.143 nan 8.300 nan 0.000 0.534 27 L N -0.891 120.458 121.223 0.209 0.000 2.209 27 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 27 L C 2.097 179.039 176.870 0.119 0.000 1.094 27 L CA 0.501 55.422 54.840 0.136 0.000 0.790 27 L CB -0.505 41.620 42.059 0.111 0.000 0.932 27 L HN 0.127 nan 8.230 nan 0.000 0.447 28 L N 0.127 121.418 121.223 0.114 0.000 1.961 28 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 28 L C 0.029 176.989 176.870 0.149 0.000 1.075 28 L CA 1.498 56.406 54.840 0.113 0.000 0.749 28 L CB -2.064 40.043 42.059 0.080 0.000 0.890 28 L HN 0.149 nan 8.230 nan 0.000 0.433 29 P HA -0.247 nan 4.420 nan 0.000 0.217 29 P C 1.469 178.901 177.300 0.220 0.000 1.162 29 P CA 2.157 65.333 63.100 0.127 0.000 0.901 29 P CB -0.056 31.663 31.700 0.033 0.000 0.793 30 A N -0.517 122.395 122.820 0.155 0.000 1.902 30 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 30 A C 2.521 180.224 177.584 0.198 0.000 1.181 30 A CA 2.110 54.243 52.037 0.160 0.000 0.623 30 A CB -1.895 17.170 19.000 0.108 0.000 0.818 30 A HN 0.285 nan 8.150 nan 0.000 0.443 31 G N -1.444 107.468 108.800 0.187 0.000 2.446 31 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 31 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 31 G C 1.399 176.450 174.900 0.252 0.000 1.168 31 G CA 1.171 46.375 45.100 0.174 0.000 0.771 31 G HN 0.689 nan 8.290 nan 0.000 0.551 32 W N 0.995 122.382 121.300 0.145 0.000 2.332 32 W HA -0.152 4.508 4.660 -0.000 0.000 0.321 32 W C 2.635 179.404 176.519 0.418 0.000 1.219 32 W CA 2.224 59.733 57.345 0.275 0.000 1.277 32 W CB -0.574 29.021 29.460 0.224 0.000 1.161 32 W HN 0.044 nan 8.180 nan 0.000 0.476 33 V N 1.097 121.353 119.914 0.571 0.000 2.282 33 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 33 V C 2.280 178.515 176.094 0.234 0.000 1.057 33 V CA 2.184 64.730 62.300 0.410 0.000 1.032 33 V CB -1.068 30.989 31.823 0.391 0.000 0.645 33 V HN 0.239 nan 8.190 nan 0.000 0.447 34 L N -1.688 119.635 121.223 0.167 0.000 2.156 34 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 34 L C 2.355 179.206 176.870 -0.030 0.000 1.095 34 L CA 1.465 56.352 54.840 0.077 0.000 0.770 34 L CB -0.636 41.469 42.059 0.078 0.000 0.914 34 L HN 0.417 nan 8.230 nan 0.000 0.439 35 Y N 0.294 120.459 120.300 -0.224 0.000 2.274 35 Y HA -0.253 4.297 4.550 -0.000 0.000 0.290 35 Y C 1.782 177.264 175.900 -0.696 0.000 1.145 35 Y CA 1.706 59.534 58.100 -0.453 0.000 1.203 35 Y CB -0.221 37.908 38.460 -0.551 0.000 0.984 35 Y HN 0.303 nan 8.280 nan 0.000 0.533 36 H N -0.660 118.085 119.070 -0.541 0.000 2.505 36 H HA 0.186 4.742 4.556 -0.000 0.000 0.289 36 H C 1.830 176.527 175.328 -1.053 0.000 1.052 36 H CA 0.051 55.562 56.048 -0.894 0.000 1.156 36 H CB -0.081 29.000 29.762 -1.135 0.000 1.507 36 H HN 0.314 nan 8.280 nan 0.000 0.548 37 L N 0.199 121.154 121.223 -0.447 0.000 1.990 37 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 37 L C 2.173 178.914 176.870 -0.216 0.000 1.072 37 L CA 2.006 56.736 54.840 -0.183 0.000 0.755 37 L CB -0.213 41.817 42.059 -0.048 0.000 0.889 37 L HN 0.396 nan 8.230 nan 0.000 0.432 38 D N 0.122 120.369 120.400 -0.255 0.000 2.106 38 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 38 D C 1.689 177.869 176.300 -0.200 0.000 0.997 38 D CA 1.775 55.660 54.000 -0.191 0.000 0.834 38 D CB -0.027 40.650 40.800 -0.206 0.000 0.956 38 D HN 0.239 nan 8.370 nan 0.000 0.448 39 N N -0.966 117.539 118.700 -0.325 0.000 2.258 39 N HA -0.190 4.550 4.740 -0.000 0.000 0.187 39 N C 1.218 176.626 175.510 -0.169 0.000 1.012 39 N CA 1.050 53.931 53.050 -0.281 0.000 0.870 39 N CB -0.358 37.907 38.487 -0.370 0.000 0.977 39 N HN 0.420 nan 8.380 nan 0.000 0.434 40 Y N 0.617 120.883 120.300 -0.056 0.000 2.269 40 Y HA 0.137 4.687 4.550 -0.000 0.000 0.294 40 Y C 1.901 177.783 175.900 -0.030 0.000 1.120 40 Y CA 0.415 58.492 58.100 -0.039 0.000 1.159 40 Y CB -0.339 38.100 38.460 -0.036 0.000 1.024 40 Y HN -0.011 nan 8.280 nan 0.000 0.532 41 K N 0.010 120.475 120.400 0.108 0.000 2.211 41 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 41 K C 1.573 178.187 176.600 0.023 0.000 1.050 41 K CA 1.084 57.402 56.287 0.052 0.000 0.945 41 K CB -0.010 32.502 32.500 0.021 0.000 0.732 41 K HN -0.046 nan 8.250 nan 0.000 0.451 42 K N 0.411 120.814 120.400 0.005 0.000 2.426 42 K HA 0.172 4.492 4.320 -0.000 0.000 0.193 42 K C -0.323 176.284 176.600 0.013 0.000 1.028 42 K CA 0.104 56.388 56.287 -0.006 0.000 1.047 42 K CB 0.383 32.863 32.500 -0.033 0.000 0.821 42 K HN 0.044 nan 8.250 nan 0.000 0.513 43 S N 0.000 115.725 115.700 0.041 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.235 58.200 0.058 0.000 1.107 43 S CB 0.000 63.221 63.200 0.034 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517