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 2ein_1_M 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 0.000 176.117 176.117 0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 0.001 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 T N 3.510 118.064 114.554 0.000 0.000 2.863 2 T HA 0.960 5.310 4.350 -0.000 0.000 0.285 2 T C -0.665 174.035 174.700 -0.000 0.000 1.009 2 T CA -0.391 61.709 62.100 -0.000 0.000 0.989 2 T CB 2.039 70.907 68.868 -0.000 0.000 1.004 2 T HN 0.982 nan 8.240 nan 0.000 0.455 3 A N 2.481 125.301 122.820 -0.000 0.000 2.556 3 A HA 0.782 5.102 4.320 -0.000 0.000 0.294 3 A C -0.561 177.022 177.584 -0.001 0.000 1.091 3 A CA -1.272 50.764 52.037 -0.000 0.000 0.704 3 A CB 1.418 20.418 19.000 -0.000 0.000 1.300 3 A HN 1.086 nan 8.150 nan 0.000 0.406 4 K N 1.360 121.759 120.400 -0.001 0.000 2.218 4 K HA 0.533 4.853 4.320 -0.000 0.000 0.276 4 K C -2.472 174.127 176.600 -0.002 0.000 1.022 4 K CA -1.096 55.191 56.287 -0.001 0.000 0.946 4 K CB -0.104 32.395 32.500 -0.001 0.000 1.000 4 K HN 0.309 nan 8.250 nan 0.000 0.468 5 P HA -0.114 nan 4.420 nan 0.000 0.267 5 P C -0.789 176.509 177.300 -0.003 0.000 1.195 5 P CA 0.238 63.337 63.100 -0.003 0.000 0.773 5 P CB 0.312 32.011 31.700 -0.003 0.000 0.837 6 A N 2.952 125.770 122.820 -0.003 0.000 2.580 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.244 6 A C 1.415 178.998 177.584 -0.003 0.000 1.045 6 A CA 0.468 52.503 52.037 -0.003 0.000 0.761 6 A CB -0.169 18.829 19.000 -0.005 0.000 0.962 6 A HN 0.560 nan 8.150 nan 0.000 0.512 7 K N 0.830 121.229 120.400 -0.003 0.000 2.148 7 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 7 K C 0.458 177.056 176.600 -0.003 0.000 1.050 7 K CA 1.712 57.998 56.287 -0.002 0.000 0.942 7 K CB -0.025 32.474 32.500 -0.002 0.000 0.724 7 K HN 0.909 nan 8.250 nan 0.000 0.446 8 T N -0.176 114.376 114.554 -0.003 0.000 3.418 8 T HA 0.302 4.652 4.350 -0.000 0.000 0.315 8 T C -2.759 171.938 174.700 -0.005 0.000 1.447 8 T CA -1.811 60.287 62.100 -0.004 0.000 1.641 8 T CB 0.872 69.738 68.868 -0.004 0.000 0.904 8 T HN -0.187 nan 8.240 nan 0.000 0.640 9 P HA 0.091 nan 4.420 nan 0.000 0.263 9 P C -0.200 177.095 177.300 -0.009 0.000 1.162 9 P CA 0.355 63.451 63.100 -0.007 0.000 0.758 9 P CB 0.258 31.954 31.700 -0.007 0.000 0.773 10 T N 1.798 116.346 114.554 -0.011 0.000 2.853 10 T HA 0.311 4.661 4.350 -0.000 0.000 0.317 10 T C 0.370 175.061 174.700 -0.016 0.000 1.059 10 T CA -0.692 61.400 62.100 -0.014 0.000 0.954 10 T CB 0.013 68.872 68.868 -0.015 0.000 0.994 10 T HN 0.436 nan 8.240 nan 0.000 0.479 11 S N 3.745 119.436 115.700 -0.015 0.000 2.576 11 S HA 0.164 4.634 4.470 -0.000 0.000 0.272 11 S C -1.631 172.956 174.600 -0.021 0.000 1.352 11 S CA -1.003 57.188 58.200 -0.016 0.000 1.021 11 S CB 0.643 63.834 63.200 -0.014 0.000 0.887 11 S HN 0.221 nan 8.310 nan 0.000 0.542 12 P HA -0.176 nan 4.420 nan 0.000 0.216 12 P C 1.700 178.982 177.300 -0.030 0.000 1.154 12 P CA 1.163 64.247 63.100 -0.027 0.000 0.865 12 P CB 0.040 31.726 31.700 -0.023 0.000 0.789 13 K N 0.418 120.803 120.400 -0.025 0.000 2.032 13 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 13 K C 1.892 178.474 176.600 -0.029 0.000 1.048 13 K CA 1.854 58.126 56.287 -0.026 0.000 0.927 13 K CB -0.595 31.893 32.500 -0.020 0.000 0.712 13 K HN 0.230 nan 8.250 nan 0.000 0.441 14 E N 0.222 120.406 120.200 -0.026 0.000 2.110 14 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 14 E C 2.287 178.866 176.600 -0.036 0.000 0.988 14 E CA 0.975 57.359 56.400 -0.027 0.000 0.804 14 E CB -0.018 29.670 29.700 -0.021 0.000 0.745 14 E HN 0.411 nan 8.360 nan 0.000 0.458 15 Q N 0.250 120.026 119.800 -0.041 0.000 2.084 15 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 15 Q C 2.261 178.215 176.000 -0.078 0.000 0.978 15 Q CA 1.310 57.081 55.803 -0.054 0.000 0.844 15 Q CB -0.161 28.547 28.738 -0.051 0.000 0.898 15 Q HN 0.243 nan 8.270 nan 0.000 0.426 16 A N 0.846 123.623 122.820 -0.073 0.000 1.908 16 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 16 A C 2.001 179.530 177.584 -0.091 0.000 1.181 16 A CA 1.259 53.242 52.037 -0.089 0.000 0.627 16 A CB -0.675 18.285 19.000 -0.066 0.000 0.818 16 A HN 0.331 nan 8.150 nan 0.000 0.445 17 I N -0.499 120.033 120.570 -0.063 0.000 2.179 17 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 17 I C 2.750 178.833 176.117 -0.058 0.000 1.088 17 I CA 1.114 62.384 61.300 -0.051 0.000 1.357 17 I CB -0.797 37.183 38.000 -0.032 0.000 1.051 17 I HN 0.410 nan 8.210 nan 0.000 0.409 18 G N 1.283 110.047 108.800 -0.060 0.000 2.480 18 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 18 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 18 G C 1.603 176.445 174.900 -0.097 0.000 1.200 18 G CA 0.887 45.953 45.100 -0.056 0.000 0.782 18 G HN 0.232 nan 8.290 nan 0.000 0.554 19 L N 1.363 122.484 121.223 -0.171 0.000 1.978 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.218 19 L C 3.023 179.650 176.870 -0.405 0.000 1.075 19 L CA 2.734 57.363 54.840 -0.351 0.000 0.767 19 L CB -1.075 40.734 42.059 -0.417 0.000 0.890 19 L HN 0.244 nan 8.230 nan 0.000 0.434 20 S N -0.947 114.594 115.700 -0.266 0.000 2.365 20 S HA -0.236 4.234 4.470 -0.000 0.000 0.221 20 S C 1.971 176.558 174.600 -0.021 0.000 1.037 20 S CA 1.792 59.907 58.200 -0.142 0.000 1.060 20 S CB -0.844 62.309 63.200 -0.078 0.000 0.974 20 S HN 0.376 nan 8.310 nan 0.000 0.427 21 V N 1.741 121.650 119.914 -0.010 0.000 2.380 21 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 21 V C 2.501 178.658 176.094 0.104 0.000 1.063 21 V CA 2.182 64.507 62.300 0.042 0.000 1.055 21 V CB -1.456 30.381 31.823 0.023 0.000 0.657 21 V HN 0.528 nan 8.190 nan 0.000 0.455 22 T N -0.149 114.463 114.554 0.096 0.000 2.614 22 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 22 T C 1.671 176.582 174.700 0.351 0.000 1.055 22 T CA 1.852 64.069 62.100 0.195 0.000 1.162 22 T CB -0.464 68.479 68.868 0.126 0.000 0.863 22 T HN 0.434 nan 8.240 nan 0.000 0.414 23 F N 0.926 120.865 119.950 -0.018 0.000 2.154 23 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 23 F C 2.191 178.050 175.800 0.098 0.000 1.087 23 F CA 0.561 58.556 58.000 -0.009 0.000 1.274 23 F CB -0.394 38.589 39.000 -0.028 0.000 1.009 23 F HN 0.116 nan 8.300 nan 0.000 0.485 24 L N -0.327 121.069 121.223 0.289 0.000 2.156 24 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 24 L C 2.561 179.543 176.870 0.187 0.000 1.095 24 L CA 1.232 56.189 54.840 0.194 0.000 0.770 24 L CB -0.784 41.350 42.059 0.126 0.000 0.914 24 L HN 0.154 nan 8.230 nan 0.000 0.439 25 S N -0.548 115.292 115.700 0.233 0.000 2.447 25 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 25 S C 1.714 176.411 174.600 0.161 0.000 1.006 25 S CA 0.709 59.017 58.200 0.180 0.000 0.957 25 S CB -0.445 62.871 63.200 0.192 0.000 0.773 25 S HN 0.226 nan 8.310 nan 0.000 0.507 26 F N 1.771 121.744 119.950 0.038 0.000 2.104 26 F HA 0.351 4.878 4.527 -0.000 0.000 0.288 26 F C 2.258 178.064 175.800 0.010 0.000 1.107 26 F CA 0.436 58.440 58.000 0.008 0.000 1.208 26 F CB -0.772 38.207 39.000 -0.034 0.000 1.033 26 F HN 0.091 nan 8.300 nan 0.000 0.478 27 L N -0.293 121.062 121.223 0.220 0.000 2.187 27 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 27 L C 2.288 179.224 176.870 0.110 0.000 1.100 27 L CA 0.973 55.891 54.840 0.130 0.000 0.765 27 L CB -0.710 41.413 42.059 0.106 0.000 0.904 27 L HN 0.234 nan 8.230 nan 0.000 0.437 28 L N -0.330 120.954 121.223 0.103 0.000 2.049 28 L HA -0.077 4.263 4.340 -0.000 0.000 0.203 28 L C 0.063 176.994 176.870 0.101 0.000 1.074 28 L CA 1.189 56.081 54.840 0.087 0.000 0.749 28 L CB -1.861 40.230 42.059 0.055 0.000 0.907 28 L HN 0.238 nan 8.230 nan 0.000 0.439 29 P HA -0.101 nan 4.420 nan 0.000 0.217 29 P C 1.400 178.797 177.300 0.162 0.000 1.150 29 P CA 1.509 64.649 63.100 0.066 0.000 0.832 29 P CB 0.042 31.737 31.700 -0.009 0.000 0.787 30 A N 0.229 123.121 122.820 0.119 0.000 1.840 30 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 30 A C 2.559 180.246 177.584 0.172 0.000 1.198 30 A CA 1.903 54.017 52.037 0.129 0.000 0.608 30 A CB -1.972 17.079 19.000 0.085 0.000 0.839 30 A HN 0.240 nan 8.150 nan 0.000 0.443 31 G N -1.473 107.420 108.800 0.156 0.000 2.503 31 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.221 31 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.221 31 G C 1.373 176.406 174.900 0.221 0.000 1.131 31 G CA 1.285 46.480 45.100 0.158 0.000 0.756 31 G HN 0.667 nan 8.290 nan 0.000 0.572 32 W N 0.724 122.051 121.300 0.045 0.000 2.352 32 W HA -0.091 4.569 4.660 0.000 0.000 0.322 32 W C 2.651 179.238 176.519 0.113 0.000 1.208 32 W CA 2.000 59.362 57.345 0.029 0.000 1.286 32 W CB -0.682 28.749 29.460 -0.049 0.000 1.167 32 W HN 0.025 nan 8.180 nan 0.000 0.469 33 V N 0.840 120.982 119.914 0.381 0.000 2.324 33 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 33 V C 2.272 178.503 176.094 0.229 0.000 1.060 33 V CA 1.851 64.346 62.300 0.324 0.000 1.042 33 V CB -1.095 30.936 31.823 0.347 0.000 0.650 33 V HN 0.179 nan 8.190 nan 0.000 0.450 34 L N -1.390 119.943 121.223 0.184 0.000 2.201 34 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 34 L C 2.106 179.039 176.870 0.105 0.000 1.105 34 L CA 1.797 56.718 54.840 0.135 0.000 0.775 34 L CB -0.987 41.146 42.059 0.125 0.000 0.913 34 L HN 0.506 nan 8.230 nan 0.000 0.440 35 Y N -0.298 119.985 120.300 -0.029 0.000 2.153 35 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 35 Y C 2.035 177.822 175.900 -0.188 0.000 1.127 35 Y CA 1.584 59.644 58.100 -0.066 0.000 1.131 35 Y CB -0.255 38.206 38.460 0.001 0.000 0.995 35 Y HN 0.269 nan 8.280 nan 0.000 0.505 36 H N 0.756 119.560 119.070 -0.444 0.000 2.612 36 H HA 0.044 4.600 4.556 -0.000 0.000 0.285 36 H C 1.942 176.617 175.328 -1.088 0.000 1.066 36 H CA 0.295 55.808 56.048 -0.891 0.000 1.180 36 H CB -0.524 28.453 29.762 -1.308 0.000 1.312 36 H HN 0.408 nan 8.280 nan 0.000 0.606 37 L N -0.251 120.738 121.223 -0.390 0.000 2.017 37 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 37 L C 2.201 178.974 176.870 -0.162 0.000 1.073 37 L CA 1.704 56.465 54.840 -0.131 0.000 0.745 37 L CB -0.097 41.949 42.059 -0.021 0.000 0.894 37 L HN 0.417 nan 8.230 nan 0.000 0.432 38 D N -0.171 120.091 120.400 -0.231 0.000 2.117 38 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 38 D C 1.522 177.710 176.300 -0.186 0.000 0.987 38 D CA 1.245 55.136 54.000 -0.182 0.000 0.829 38 D CB 0.071 40.745 40.800 -0.210 0.000 0.961 38 D HN 0.395 nan 8.370 nan 0.000 0.460 39 N N -0.530 117.978 118.700 -0.321 0.000 2.453 39 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 39 N C 1.361 176.812 175.510 -0.098 0.000 1.041 39 N CA 0.694 53.583 53.050 -0.267 0.000 0.900 39 N CB -0.395 37.851 38.487 -0.401 0.000 0.961 39 N HN 0.533 nan 8.380 nan 0.000 0.443 40 Y N 0.817 121.087 120.300 -0.052 0.000 2.230 40 Y HA 0.108 4.658 4.550 -0.000 0.000 0.294 40 Y C 2.081 177.967 175.900 -0.023 0.000 1.120 40 Y CA 0.074 58.157 58.100 -0.027 0.000 1.129 40 Y CB 0.091 38.537 38.460 -0.023 0.000 1.040 40 Y HN -0.115 nan 8.280 nan 0.000 0.519 41 K N 0.567 121.048 120.400 0.135 0.000 2.034 41 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 41 K C 0.679 177.303 176.600 0.040 0.000 1.051 41 K CA 1.512 57.838 56.287 0.064 0.000 0.931 41 K CB -0.098 32.418 32.500 0.027 0.000 0.715 41 K HN -0.155 nan 8.250 nan 0.000 0.446 42 K N 0.782 121.196 120.400 0.023 0.000 2.540 42 K HA 0.294 4.614 4.320 -0.000 0.000 0.218 42 K C -1.545 175.064 176.600 0.014 0.000 1.017 42 K CA -0.206 56.088 56.287 0.011 0.000 1.029 42 K CB 1.357 33.853 32.500 -0.007 0.000 1.348 42 K HN -0.017 nan 8.250 nan 0.000 0.508 43 S N 0.000 115.720 115.700 0.034 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.224 58.200 0.040 0.000 1.107 43 S CB 0.000 63.238 63.200 0.063 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517