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 2izy_1_A DATA FIRST_RESID 6 DATA SEQUENCE QIPPGLTELL QGYTVEVLRQ QPPDLVDFAV EYFTRLREAR RGLEHHH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.001 176.000 0.002 0.000 1.003 6 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 6 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 7 I N 3.155 123.728 120.570 0.004 0.000 2.441 7 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 7 I C -1.769 174.351 176.117 0.004 0.000 1.049 7 I CA -1.613 59.690 61.300 0.004 0.000 1.381 7 I CB 1.480 39.485 38.000 0.008 0.000 1.409 7 I HN 0.602 nan 8.210 nan 0.000 0.523 8 P HA 0.124 nan 4.420 nan 0.000 0.267 8 P C -2.446 174.858 177.300 0.007 0.000 1.200 8 P CA -0.846 62.255 63.100 0.001 0.000 0.772 8 P CB -0.398 31.299 31.700 -0.004 0.000 0.855 9 P HA 0.073 nan 4.420 nan 0.000 0.268 9 P C 0.893 178.203 177.300 0.016 0.000 1.204 9 P CA 0.687 63.794 63.100 0.012 0.000 0.768 9 P CB 0.407 32.113 31.700 0.011 0.000 0.842 10 G N 1.696 110.510 108.800 0.024 0.000 2.241 10 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 10 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 10 G C 0.633 175.559 174.900 0.042 0.000 0.998 10 G CA 0.292 45.412 45.100 0.034 0.000 0.621 10 G HN 0.554 nan 8.290 nan 0.000 0.519 11 L N 1.965 123.207 121.223 0.030 0.000 1.994 11 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 11 L C 3.162 180.063 176.870 0.053 0.000 1.071 11 L CA 3.773 58.631 54.840 0.031 0.000 0.745 11 L CB -1.199 40.867 42.059 0.012 0.000 0.892 11 L HN 0.700 nan 8.230 nan 0.000 0.431 12 T N -3.688 110.894 114.554 0.048 0.000 2.821 12 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 12 T C 1.698 176.442 174.700 0.074 0.000 1.046 12 T CA 1.316 63.450 62.100 0.057 0.000 1.139 12 T CB -0.496 68.397 68.868 0.042 0.000 0.871 12 T HN 0.344 nan 8.240 nan 0.000 0.454 13 E N 1.115 121.358 120.200 0.071 0.000 2.085 13 E HA 0.012 4.361 4.350 -0.000 0.000 0.194 13 E C 1.970 178.645 176.600 0.124 0.000 0.994 13 E CA 0.813 57.262 56.400 0.082 0.000 0.801 13 E CB -0.581 29.161 29.700 0.069 0.000 0.743 13 E HN 0.335 nan 8.360 nan 0.000 0.453 14 L N 0.366 121.677 121.223 0.147 0.000 2.012 14 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 14 L C 1.934 178.988 176.870 0.306 0.000 1.073 14 L CA 1.654 56.639 54.840 0.242 0.000 0.748 14 L CB -0.386 41.796 42.059 0.205 0.000 0.891 14 L HN 0.177 nan 8.230 nan 0.000 0.431 15 L N -1.370 119.988 121.223 0.226 0.000 2.093 15 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 15 L C 2.551 179.538 176.870 0.195 0.000 1.085 15 L CA 1.243 56.229 54.840 0.243 0.000 0.755 15 L CB -0.641 41.514 42.059 0.161 0.000 0.904 15 L HN 0.396 nan 8.230 nan 0.000 0.435 16 Q N -0.110 119.766 119.800 0.127 0.000 2.119 16 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 16 Q C 2.358 178.383 176.000 0.043 0.000 0.972 16 Q CA 1.330 57.175 55.803 0.071 0.000 0.847 16 Q CB -0.342 28.430 28.738 0.057 0.000 0.903 16 Q HN 0.584 nan 8.270 nan 0.000 0.433 17 G N 0.169 109.019 108.800 0.084 0.000 2.402 17 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 17 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 17 G C 1.204 176.006 174.900 -0.163 0.000 1.162 17 G CA 0.748 45.889 45.100 0.069 0.000 0.777 17 G HN 0.385 nan 8.290 nan 0.000 0.539 18 Y N 2.006 122.056 120.300 -0.418 0.000 2.163 18 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 18 Y C 2.990 178.677 175.900 -0.356 0.000 1.136 18 Y CA 2.168 59.750 58.100 -0.864 0.000 1.147 18 Y CB -0.560 37.558 38.460 -0.569 0.000 0.987 18 Y HN 0.174 nan 8.280 nan 0.000 0.509 19 T N -0.066 114.334 114.554 -0.256 0.000 2.684 19 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 19 T C 2.045 176.604 174.700 -0.235 0.000 1.036 19 T CA 1.790 63.739 62.100 -0.252 0.000 1.148 19 T CB -1.034 67.799 68.868 -0.059 0.000 0.863 19 T HN 0.301 nan 8.240 nan 0.000 0.436 20 V N 1.541 121.362 119.914 -0.155 0.000 2.392 20 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 20 V C 2.455 178.467 176.094 -0.136 0.000 1.059 20 V CA 1.836 64.069 62.300 -0.112 0.000 1.051 20 V CB -0.407 31.384 31.823 -0.052 0.000 0.658 20 V HN 0.378 nan 8.190 nan 0.000 0.455 21 E N -0.292 119.804 120.200 -0.172 0.000 2.107 21 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 21 E C 2.251 178.689 176.600 -0.270 0.000 0.982 21 E CA 1.286 57.619 56.400 -0.111 0.000 0.809 21 E CB -0.568 29.191 29.700 0.097 0.000 0.756 21 E HN 0.535 nan 8.360 nan 0.000 0.459 22 V N 1.726 121.413 119.914 -0.379 0.000 2.282 22 V HA -0.264 3.855 4.120 -0.000 0.000 0.249 22 V C 2.488 178.390 176.094 -0.320 0.000 1.057 22 V CA 1.542 63.562 62.300 -0.466 0.000 1.032 22 V CB -0.572 30.968 31.823 -0.473 0.000 0.645 22 V HN 0.215 nan 8.190 nan 0.000 0.447 23 L N -0.667 120.417 121.223 -0.232 0.000 2.093 23 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 23 L C 2.700 179.484 176.870 -0.145 0.000 1.085 23 L CA 1.766 56.511 54.840 -0.159 0.000 0.755 23 L CB -0.584 41.406 42.059 -0.116 0.000 0.904 23 L HN 0.266 nan 8.230 nan 0.000 0.435 24 R N 0.128 120.540 120.500 -0.148 0.000 2.062 24 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 24 R C 2.183 178.396 176.300 -0.146 0.000 1.125 24 R CA 1.174 57.204 56.100 -0.118 0.000 0.966 24 R CB 0.038 30.289 30.300 -0.082 0.000 0.861 24 R HN 0.402 nan 8.270 nan 0.000 0.433 25 Q N 0.137 119.802 119.800 -0.224 0.000 2.398 25 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 25 Q C -0.312 175.522 176.000 -0.277 0.000 0.932 25 Q CA 0.153 55.799 55.803 -0.261 0.000 0.916 25 Q CB 0.517 29.026 28.738 -0.381 0.000 1.024 25 Q HN 0.314 nan 8.270 nan 0.000 0.504 26 Q N 1.270 120.898 119.800 -0.288 0.000 2.447 26 Q HA -0.144 4.196 4.340 -0.000 0.000 0.348 26 Q C -2.274 173.587 176.000 -0.232 0.000 1.421 26 Q CA -0.154 55.514 55.803 -0.225 0.000 0.978 26 Q CB -1.284 27.369 28.738 -0.143 0.000 1.191 26 Q HN 0.353 nan 8.270 nan 0.000 0.371 27 P HA 0.047 nan 4.420 nan 0.000 0.271 27 P C -1.623 175.609 177.300 -0.114 0.000 1.216 27 P CA -1.072 61.872 63.100 -0.261 0.000 0.776 27 P CB 0.456 31.911 31.700 -0.409 0.000 0.881 28 P HA -0.085 nan 4.420 nan 0.000 0.218 28 P C -0.047 177.259 177.300 0.009 0.000 1.148 28 P CA 1.443 64.532 63.100 -0.020 0.000 0.822 28 P CB 0.262 31.960 31.700 -0.004 0.000 0.784 29 D N -1.598 118.825 120.400 0.039 0.000 2.788 29 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 29 D C 1.078 177.462 176.300 0.141 0.000 1.236 29 D CA -0.481 53.565 54.000 0.077 0.000 0.898 29 D CB 1.179 42.026 40.800 0.079 0.000 1.401 29 D HN -0.274 nan 8.370 nan 0.000 0.549 30 L N 2.687 123.999 121.223 0.148 0.000 2.093 30 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 30 L C 2.013 179.066 176.870 0.306 0.000 1.085 30 L CA 0.577 55.566 54.840 0.248 0.000 0.755 30 L CB -0.240 41.941 42.059 0.205 0.000 0.904 30 L HN 0.427 nan 8.230 nan 0.000 0.435 31 V N -0.424 119.607 119.914 0.195 0.000 2.307 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 31 V C 2.106 178.295 176.094 0.159 0.000 1.045 31 V CA 1.752 64.144 62.300 0.153 0.000 1.024 31 V CB -0.495 31.386 31.823 0.096 0.000 0.651 31 V HN 0.381 nan 8.190 nan 0.000 0.449 32 D N -0.274 120.223 120.400 0.161 0.000 2.123 32 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 32 D C 1.878 178.310 176.300 0.220 0.000 0.992 32 D CA 1.372 55.466 54.000 0.157 0.000 0.833 32 D CB -0.333 40.552 40.800 0.142 0.000 0.954 32 D HN 0.421 nan 8.370 nan 0.000 0.455 33 F N 1.431 121.463 119.950 0.137 0.000 2.186 33 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 33 F C 2.183 178.151 175.800 0.280 0.000 1.090 33 F CA 1.143 59.251 58.000 0.180 0.000 1.307 33 F CB -0.422 38.666 39.000 0.146 0.000 1.019 33 F HN -0.070 nan 8.300 nan 0.000 0.489 34 A N -0.159 122.806 122.820 0.242 0.000 1.883 34 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 34 A C 2.356 180.012 177.584 0.120 0.000 1.186 34 A CA 2.221 54.301 52.037 0.072 0.000 0.624 34 A CB -1.398 17.619 19.000 0.029 0.000 0.822 34 A HN 0.237 nan 8.150 nan 0.000 0.444 35 V N 0.037 120.011 119.914 0.100 0.000 2.255 35 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 35 V C 2.425 178.535 176.094 0.026 0.000 1.051 35 V CA 2.480 64.828 62.300 0.079 0.000 1.018 35 V CB -1.090 30.769 31.823 0.060 0.000 0.641 35 V HN 0.671 nan 8.190 nan 0.000 0.445 36 E N -0.820 119.373 120.200 -0.012 0.000 2.033 36 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 36 E C 2.114 178.602 176.600 -0.187 0.000 1.011 36 E CA 2.174 58.536 56.400 -0.063 0.000 0.815 36 E CB -0.423 29.276 29.700 -0.003 0.000 0.755 36 E HN 0.718 nan 8.360 nan 0.000 0.451 37 Y N 0.370 120.356 120.300 -0.524 0.000 2.097 37 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 37 Y C 1.919 177.546 175.900 -0.455 0.000 1.152 37 Y CA 1.781 59.476 58.100 -0.675 0.000 1.136 37 Y CB -0.360 37.460 38.460 -1.066 0.000 0.975 37 Y HN -0.025 nan 8.280 nan 0.000 0.498 38 F N -0.413 119.421 119.950 -0.193 0.000 2.259 38 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 38 F C 2.441 178.120 175.800 -0.202 0.000 1.088 38 F CA 1.619 59.496 58.000 -0.206 0.000 1.358 38 F CB -1.135 37.818 39.000 -0.078 0.000 1.040 38 F HN -0.031 nan 8.300 nan 0.000 0.505 39 T N -0.065 114.480 114.554 -0.014 0.000 2.674 39 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 39 T C 2.102 176.743 174.700 -0.098 0.000 1.039 39 T CA 1.357 63.433 62.100 -0.040 0.000 1.150 39 T CB -0.246 68.606 68.868 -0.026 0.000 0.864 39 T HN 0.187 nan 8.240 nan 0.000 0.427 40 R N 0.314 120.714 120.500 -0.167 0.000 2.120 40 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 40 R C 2.376 178.542 176.300 -0.224 0.000 1.123 40 R CA 0.850 56.841 56.100 -0.183 0.000 0.975 40 R CB -0.535 29.650 30.300 -0.193 0.000 0.866 40 R HN 0.232 nan 8.270 nan 0.000 0.446 41 L N 1.330 122.348 121.223 -0.341 0.000 2.056 41 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 41 L C 2.458 179.257 176.870 -0.120 0.000 1.078 41 L CA 1.677 56.345 54.840 -0.288 0.000 0.749 41 L CB -0.416 41.415 42.059 -0.380 0.000 0.901 41 L HN 0.022 nan 8.230 nan 0.000 0.433 42 R N -0.348 120.105 120.500 -0.077 0.000 2.096 42 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 42 R C 2.027 178.304 176.300 -0.038 0.000 1.127 42 R CA 1.837 57.916 56.100 -0.036 0.000 0.968 42 R CB -0.252 30.036 30.300 -0.019 0.000 0.861 42 R HN 0.533 nan 8.270 nan 0.000 0.440 43 E N 0.225 120.393 120.200 -0.053 0.000 2.047 43 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 43 E C 2.037 178.614 176.600 -0.038 0.000 0.987 43 E CA 1.221 57.595 56.400 -0.044 0.000 0.799 43 E CB -0.153 29.516 29.700 -0.051 0.000 0.752 43 E HN 0.477 nan 8.360 nan 0.000 0.449 44 A N 1.615 124.403 122.820 -0.054 0.000 1.908 44 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 44 A C 2.116 179.687 177.584 -0.021 0.000 1.181 44 A CA 1.817 53.828 52.037 -0.042 0.000 0.627 44 A CB -0.537 18.425 19.000 -0.064 0.000 0.818 44 A HN 0.108 nan 8.150 nan 0.000 0.445 45 R N -0.743 119.745 120.500 -0.021 0.000 2.073 45 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 45 R C 2.602 178.912 176.300 0.016 0.000 1.134 45 R CA 2.022 58.121 56.100 -0.002 0.000 0.952 45 R CB -0.388 29.911 30.300 -0.001 0.000 0.850 45 R HN 0.483 nan 8.270 nan 0.000 0.433 46 R N 0.209 120.717 120.500 0.012 0.000 2.081 46 R HA -0.038 4.301 4.340 -0.000 0.000 0.235 46 R C 2.445 178.781 176.300 0.061 0.000 1.131 46 R CA 1.803 57.921 56.100 0.030 0.000 0.960 46 R CB -2.068 28.236 30.300 0.008 0.000 0.856 46 R HN 0.608 nan 8.270 nan 0.000 0.436 47 G N 0.810 109.636 108.800 0.042 0.000 2.446 47 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 47 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 47 G C 1.773 176.745 174.900 0.119 0.000 1.168 47 G CA 0.955 46.099 45.100 0.073 0.000 0.771 47 G HN 0.438 nan 8.290 nan 0.000 0.551 48 L N 0.044 121.306 121.223 0.064 0.000 1.989 48 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 48 L C 2.961 179.890 176.870 0.097 0.000 1.071 48 L CA 1.704 56.575 54.840 0.051 0.000 0.749 48 L CB -0.448 41.617 42.059 0.010 0.000 0.890 48 L HN 0.307 nan 8.230 nan 0.000 0.431 49 E N -1.478 118.773 120.200 0.086 0.000 2.204 49 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 49 E C 2.060 178.723 176.600 0.105 0.000 0.990 49 E CA 0.785 57.234 56.400 0.081 0.000 0.821 49 E CB -0.098 29.638 29.700 0.061 0.000 0.750 49 E HN 0.488 nan 8.360 nan 0.000 0.477 50 H N -0.223 118.879 119.070 0.053 0.000 2.372 50 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 50 H C 2.077 177.440 175.328 0.058 0.000 1.065 50 H CA 1.742 57.816 56.048 0.043 0.000 1.364 50 H CB 0.105 29.887 29.762 0.034 0.000 1.406 50 H HN 0.261 nan 8.280 nan 0.000 0.521 51 H N -0.649 118.444 119.070 0.038 0.000 2.265 51 H HA -0.127 4.429 4.556 -0.000 0.000 0.293 51 H C 0.689 175.976 175.328 -0.068 0.000 1.089 51 H CA 2.809 58.850 56.048 -0.011 0.000 1.244 51 H CB -0.161 29.620 29.762 0.032 0.000 1.355 51 H HN 0.640 nan 8.280 nan 0.000 0.485 52 H N 0.000 119.151 119.070 0.135 0.000 0.000 52 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 52 H CA 0.000 56.076 56.048 0.047 0.000 0.000 52 H CB 0.000 29.800 29.762 0.063 0.000 0.000 52 H HN 0.000 nan 8.280 nan 0.000 0.000