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 1ocr_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 0.002 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 3.589 118.143 114.554 0.001 0.000 2.888 2 T HA 0.988 5.338 4.350 0.000 0.000 0.284 2 T C -0.373 174.328 174.700 0.001 0.000 1.017 2 T CA -0.535 61.566 62.100 0.001 0.000 1.022 2 T CB 2.523 71.392 68.868 0.001 0.000 1.013 2 T HN 0.866 nan 8.240 nan 0.000 0.465 3 A N 1.985 124.805 122.820 0.001 0.000 2.527 3 A HA 0.770 5.090 4.320 0.000 0.000 0.293 3 A C -0.285 177.300 177.584 0.001 0.000 1.117 3 A CA -1.177 50.861 52.037 0.001 0.000 0.723 3 A CB 1.274 20.275 19.000 0.001 0.000 1.313 3 A HN 0.888 nan 8.150 nan 0.000 0.411 4 K N 0.416 120.817 120.400 0.001 0.000 2.149 4 K HA 0.429 4.749 4.320 0.000 0.000 0.245 4 K C -2.273 174.327 176.600 0.000 0.000 1.024 4 K CA -1.042 55.245 56.287 0.001 0.000 0.899 4 K CB -0.125 32.375 32.500 0.001 0.000 1.038 4 K HN 0.463 nan 8.250 nan 0.000 0.496 5 P HA 0.097 nan 4.420 nan 0.000 0.276 5 P C -1.310 175.990 177.300 -0.000 0.000 1.244 5 P CA -0.442 62.658 63.100 -0.000 0.000 0.801 5 P CB 0.680 32.380 31.700 -0.001 0.000 1.006 6 A N 1.973 124.793 122.820 -0.000 0.000 2.567 6 A HA -0.070 4.250 4.320 0.000 0.000 0.240 6 A C 1.315 178.898 177.584 -0.000 0.000 1.053 6 A CA 0.470 52.507 52.037 -0.000 0.000 0.755 6 A CB -0.251 18.748 19.000 -0.001 0.000 0.978 6 A HN 0.540 nan 8.150 nan 0.000 0.507 7 K N 0.660 121.060 120.400 0.000 0.000 2.155 7 K HA -0.058 4.262 4.320 0.000 0.000 0.203 7 K C 0.497 177.097 176.600 -0.000 0.000 1.052 7 K CA 1.696 57.983 56.287 -0.000 0.000 0.948 7 K CB 0.058 32.558 32.500 0.000 0.000 0.728 7 K HN 0.910 nan 8.250 nan 0.000 0.448 8 T N 0.533 115.087 114.554 -0.000 0.000 3.658 8 T HA 0.230 4.580 4.350 0.000 0.000 0.245 8 T C -2.584 172.116 174.700 -0.001 0.000 1.292 8 T CA -1.635 60.465 62.100 -0.001 0.000 1.598 8 T CB 0.604 69.472 68.868 -0.000 0.000 0.861 8 T HN -0.083 nan 8.240 nan 0.000 0.663 9 P HA 0.069 nan 4.420 nan 0.000 0.263 9 P C -0.473 176.825 177.300 -0.004 0.000 1.168 9 P CA 0.286 63.384 63.100 -0.003 0.000 0.759 9 P CB 0.395 32.093 31.700 -0.003 0.000 0.782 10 T N 2.174 116.725 114.554 -0.005 0.000 2.832 10 T HA 0.261 4.611 4.350 0.000 0.000 0.313 10 T C 0.776 175.471 174.700 -0.009 0.000 1.035 10 T CA -0.437 61.659 62.100 -0.007 0.000 0.950 10 T CB -0.010 68.854 68.868 -0.007 0.000 0.984 10 T HN 0.511 nan 8.240 nan 0.000 0.486 11 S N 4.030 119.724 115.700 -0.010 0.000 2.587 11 S HA 0.122 4.592 4.470 0.000 0.000 0.260 11 S C -1.640 172.951 174.600 -0.015 0.000 1.353 11 S CA -0.955 57.239 58.200 -0.011 0.000 0.995 11 S CB 0.323 63.517 63.200 -0.010 0.000 0.912 11 S HN 0.247 nan 8.310 nan 0.000 0.568 12 P HA -0.116 nan 4.420 nan 0.000 0.215 12 P C 1.540 178.825 177.300 -0.025 0.000 1.153 12 P CA 1.253 64.341 63.100 -0.021 0.000 0.853 12 P CB 0.044 31.732 31.700 -0.019 0.000 0.788 13 K N 0.362 120.749 120.400 -0.021 0.000 2.002 13 K HA -0.211 4.109 4.320 0.000 0.000 0.209 13 K C 1.941 178.526 176.600 -0.024 0.000 1.048 13 K CA 1.685 57.959 56.287 -0.022 0.000 0.930 13 K CB -0.330 32.160 32.500 -0.016 0.000 0.714 13 K HN 0.097 nan 8.250 nan 0.000 0.438 14 E N 0.370 120.559 120.200 -0.019 0.000 2.085 14 E HA -0.244 4.106 4.350 0.000 0.000 0.194 14 E C 2.292 178.877 176.600 -0.025 0.000 0.994 14 E CA 1.513 57.903 56.400 -0.018 0.000 0.801 14 E CB -0.008 29.684 29.700 -0.013 0.000 0.743 14 E HN 0.426 nan 8.360 nan 0.000 0.453 15 Q N 0.138 119.920 119.800 -0.029 0.000 2.050 15 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 15 Q C 2.348 178.312 176.000 -0.059 0.000 0.980 15 Q CA 1.278 57.058 55.803 -0.039 0.000 0.840 15 Q CB -0.240 28.475 28.738 -0.037 0.000 0.898 15 Q HN 0.255 nan 8.270 nan 0.000 0.424 16 A N 1.050 123.834 122.820 -0.060 0.000 1.917 16 A HA -0.218 4.102 4.320 0.000 0.000 0.219 16 A C 2.030 179.567 177.584 -0.079 0.000 1.182 16 A CA 1.445 53.435 52.037 -0.079 0.000 0.633 16 A CB -0.736 18.229 19.000 -0.059 0.000 0.819 16 A HN 0.334 nan 8.150 nan 0.000 0.448 17 I N -0.741 119.798 120.570 -0.051 0.000 2.286 17 I HA -0.142 4.028 4.170 0.000 0.000 0.245 17 I C 2.722 178.817 176.117 -0.036 0.000 1.104 17 I CA 1.012 62.289 61.300 -0.038 0.000 1.397 17 I CB -0.712 37.275 38.000 -0.022 0.000 1.072 17 I HN 0.392 nan 8.210 nan 0.000 0.417 18 G N 1.046 109.825 108.800 -0.035 0.000 2.418 18 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 18 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 18 G C 1.768 176.647 174.900 -0.035 0.000 1.158 18 G CA 0.485 45.573 45.100 -0.019 0.000 0.771 18 G HN 0.302 nan 8.290 nan 0.000 0.545 19 L N 0.478 121.639 121.223 -0.103 0.000 2.056 19 L HA -0.041 4.299 4.340 0.000 0.000 0.207 19 L C 3.047 179.752 176.870 -0.274 0.000 1.078 19 L CA 1.541 56.243 54.840 -0.231 0.000 0.749 19 L CB -0.167 41.691 42.059 -0.336 0.000 0.901 19 L HN 0.199 nan 8.230 nan 0.000 0.433 20 S N -0.843 114.751 115.700 -0.176 0.000 2.356 20 S HA -0.176 4.294 4.470 0.000 0.000 0.223 20 S C 1.883 176.501 174.600 0.030 0.000 1.032 20 S CA 1.447 59.593 58.200 -0.090 0.000 1.005 20 S CB -0.321 62.845 63.200 -0.056 0.000 0.867 20 S HN 0.313 nan 8.310 nan 0.000 0.449 21 V N 1.817 121.750 119.914 0.032 0.000 2.287 21 V HA -0.214 3.906 4.120 0.000 0.000 0.248 21 V C 2.528 178.711 176.094 0.148 0.000 1.053 21 V CA 2.186 64.529 62.300 0.073 0.000 1.027 21 V CB -1.455 30.397 31.823 0.049 0.000 0.646 21 V HN 0.509 nan 8.190 nan 0.000 0.447 22 T N 0.213 114.872 114.554 0.176 0.000 2.622 22 T HA -0.182 4.168 4.350 0.000 0.000 0.266 22 T C 1.728 176.717 174.700 0.482 0.000 1.047 22 T CA 1.920 64.207 62.100 0.311 0.000 1.159 22 T CB -0.436 68.603 68.868 0.285 0.000 0.863 22 T HN 0.284 nan 8.240 nan 0.000 0.422 23 F N 0.880 120.889 119.950 0.098 0.000 2.120 23 F HA -0.041 4.486 4.527 0.000 0.000 0.300 23 F C 2.155 178.047 175.800 0.153 0.000 1.095 23 F CA 0.313 58.364 58.000 0.085 0.000 1.249 23 F CB -1.170 37.846 39.000 0.026 0.000 0.995 23 F HN 0.061 nan 8.300 nan 0.000 0.480 24 L N 0.114 121.529 121.223 0.320 0.000 2.046 24 L HA -0.210 4.130 4.340 0.000 0.000 0.208 24 L C 2.701 179.676 176.870 0.174 0.000 1.077 24 L CA 2.124 57.084 54.840 0.201 0.000 0.747 24 L CB -1.562 40.578 42.059 0.135 0.000 0.896 24 L HN 0.248 nan 8.230 nan 0.000 0.432 25 S N -2.014 113.797 115.700 0.184 0.000 2.469 25 S HA -0.157 4.313 4.470 0.000 0.000 0.238 25 S C 1.896 176.519 174.600 0.039 0.000 0.998 25 S CA 0.947 59.199 58.200 0.087 0.000 0.957 25 S CB -0.717 62.517 63.200 0.057 0.000 0.764 25 S HN 0.308 nan 8.310 nan 0.000 0.514 26 F N 1.033 121.002 119.950 0.032 0.000 2.317 26 F HA 0.422 4.949 4.527 0.000 0.000 0.290 26 F C 2.030 177.833 175.800 0.005 0.000 1.075 26 F CA 0.390 58.391 58.000 0.001 0.000 1.380 26 F CB -0.096 38.876 39.000 -0.047 0.000 1.093 26 F HN 0.126 nan 8.300 nan 0.000 0.524 27 L N -0.824 120.525 121.223 0.210 0.000 2.209 27 L HA -0.077 4.263 4.340 0.000 0.000 0.207 27 L C 2.135 179.077 176.870 0.120 0.000 1.094 27 L CA 0.552 55.474 54.840 0.137 0.000 0.790 27 L CB -0.570 41.557 42.059 0.114 0.000 0.932 27 L HN 0.134 nan 8.230 nan 0.000 0.447 28 L N 0.212 121.500 121.223 0.107 0.000 1.961 28 L HA -0.131 4.209 4.340 0.000 0.000 0.210 28 L C 0.068 177.006 176.870 0.113 0.000 1.072 28 L CA 1.600 56.498 54.840 0.096 0.000 0.749 28 L CB -1.982 40.112 42.059 0.060 0.000 0.889 28 L HN 0.176 nan 8.230 nan 0.000 0.432 29 P HA -0.198 nan 4.420 nan 0.000 0.216 29 P C 1.408 178.806 177.300 0.163 0.000 1.153 29 P CA 1.910 65.049 63.100 0.065 0.000 0.858 29 P CB -0.012 31.681 31.700 -0.012 0.000 0.789 30 A N -0.521 122.379 122.820 0.132 0.000 1.929 30 A HA 0.001 4.321 4.320 0.000 0.000 0.216 30 A C 2.466 180.161 177.584 0.186 0.000 1.176 30 A CA 1.808 53.934 52.037 0.147 0.000 0.628 30 A CB -1.755 17.312 19.000 0.111 0.000 0.816 30 A HN 0.273 nan 8.150 nan 0.000 0.444 31 G N -1.486 107.426 108.800 0.187 0.000 2.418 31 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 31 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 31 G C 1.370 176.431 174.900 0.269 0.000 1.158 31 G CA 1.029 46.248 45.100 0.198 0.000 0.771 31 G HN 0.658 nan 8.290 nan 0.000 0.545 32 W N 1.064 122.410 121.300 0.078 0.000 2.332 32 W HA -0.165 4.495 4.660 -0.000 0.000 0.321 32 W C 2.602 179.190 176.519 0.115 0.000 1.219 32 W CA 2.250 59.625 57.345 0.050 0.000 1.277 32 W CB -0.521 28.911 29.460 -0.047 0.000 1.161 32 W HN 0.041 nan 8.180 nan 0.000 0.476 33 V N 1.107 121.238 119.914 0.361 0.000 2.255 33 V HA -0.356 3.764 4.120 0.000 0.000 0.247 33 V C 2.377 178.592 176.094 0.201 0.000 1.051 33 V CA 2.147 64.601 62.300 0.256 0.000 1.018 33 V CB -1.238 30.767 31.823 0.305 0.000 0.641 33 V HN 0.265 nan 8.190 nan 0.000 0.445 34 L N -1.364 119.972 121.223 0.189 0.000 2.079 34 L HA -0.241 4.099 4.340 0.000 0.000 0.210 34 L C 2.482 179.419 176.870 0.111 0.000 1.081 34 L CA 2.091 57.016 54.840 0.141 0.000 0.752 34 L CB -0.639 41.497 42.059 0.128 0.000 0.896 34 L HN 0.439 nan 8.230 nan 0.000 0.433 35 Y N 0.208 120.523 120.300 0.024 0.000 2.224 35 Y HA -0.257 4.293 4.550 0.000 0.000 0.289 35 Y C 2.357 178.156 175.900 -0.168 0.000 1.146 35 Y CA 1.656 59.738 58.100 -0.030 0.000 1.182 35 Y CB -0.168 38.318 38.460 0.042 0.000 0.983 35 Y HN 0.235 nan 8.280 nan 0.000 0.524 36 H N -0.097 118.814 119.070 -0.264 0.000 2.536 36 H HA 0.051 4.607 4.556 0.000 0.000 0.276 36 H C 2.070 176.918 175.328 -0.800 0.000 1.019 36 H CA 0.143 55.825 56.048 -0.609 0.000 1.159 36 H CB 0.134 29.371 29.762 -0.875 0.000 1.373 36 H HN 0.405 nan 8.280 nan 0.000 0.584 37 L N 0.631 121.690 121.223 -0.273 0.000 2.043 37 L HA -0.249 4.091 4.340 0.000 0.000 0.212 37 L C 1.873 178.620 176.870 -0.206 0.000 1.075 37 L CA 1.371 56.139 54.840 -0.120 0.000 0.752 37 L CB -0.137 41.911 42.059 -0.018 0.000 0.891 37 L HN 0.326 nan 8.230 nan 0.000 0.432 38 D N -0.121 120.115 120.400 -0.272 0.000 2.104 38 D HA -0.178 4.462 4.640 0.000 0.000 0.194 38 D C 1.737 177.895 176.300 -0.237 0.000 0.994 38 D CA 1.327 55.194 54.000 -0.222 0.000 0.830 38 D CB -0.442 40.215 40.800 -0.238 0.000 0.959 38 D HN 0.366 nan 8.370 nan 0.000 0.452 39 N N -0.043 118.419 118.700 -0.397 0.000 2.430 39 N HA -0.163 4.577 4.740 0.000 0.000 0.186 39 N C 1.300 176.711 175.510 -0.166 0.000 1.032 39 N CA 0.868 53.716 53.050 -0.336 0.000 0.893 39 N CB -0.248 37.971 38.487 -0.448 0.000 0.957 39 N HN 0.380 nan 8.380 nan 0.000 0.442 40 Y N 0.200 120.485 120.300 -0.027 0.000 2.396 40 Y HA 0.264 4.814 4.550 0.000 0.000 0.292 40 Y C 1.962 177.854 175.900 -0.014 0.000 1.128 40 Y CA -0.017 58.076 58.100 -0.012 0.000 1.194 40 Y CB -0.402 38.053 38.460 -0.007 0.000 1.124 40 Y HN -0.109 nan 8.280 nan 0.000 0.543 41 K N 0.594 121.063 120.400 0.115 0.000 2.032 41 K HA -0.149 4.171 4.320 0.000 0.000 0.209 41 K C 1.768 178.384 176.600 0.026 0.000 1.048 41 K CA 1.402 57.721 56.287 0.054 0.000 0.927 41 K CB -0.058 32.451 32.500 0.014 0.000 0.712 41 K HN 0.023 nan 8.250 nan 0.000 0.441 42 K N 0.877 121.278 120.400 0.001 0.000 2.442 42 K HA 0.028 4.348 4.320 0.000 0.000 0.198 42 K C 0.441 177.049 176.600 0.013 0.000 1.044 42 K CA 0.525 56.808 56.287 -0.006 0.000 0.948 42 K CB -0.215 32.268 32.500 -0.028 0.000 0.762 42 K HN 0.109 nan 8.250 nan 0.000 0.472 43 S N 0.000 115.722 115.700 0.037 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.229 58.200 0.049 0.000 1.107 43 S CB 0.000 63.218 63.200 0.030 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517