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 3abm_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 0.000 176.118 176.117 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 38.002 38.000 0.003 0.000 1.214 2 T N 2.882 117.437 114.554 0.002 0.000 2.924 2 T HA 0.985 5.335 4.350 -0.000 0.000 0.291 2 T C -0.562 174.139 174.700 0.002 0.000 1.045 2 T CA -0.185 61.916 62.100 0.002 0.000 1.015 2 T CB 1.943 70.811 68.868 0.001 0.000 1.103 2 T HN 1.166 nan 8.240 nan 0.000 0.496 3 A N 1.560 124.381 122.820 0.002 0.000 2.593 3 A HA 0.800 5.120 4.320 -0.000 0.000 0.290 3 A C -0.588 176.996 177.584 0.002 0.000 1.126 3 A CA -1.231 50.807 52.037 0.002 0.000 0.695 3 A CB 1.310 20.311 19.000 0.002 0.000 1.290 3 A HN 1.065 nan 8.150 nan 0.000 0.414 4 K N 0.305 120.706 120.400 0.002 0.000 2.102 4 K HA 0.580 4.900 4.320 -0.000 0.000 0.244 4 K C -2.469 174.131 176.600 0.001 0.000 1.021 4 K CA -1.210 55.078 56.287 0.001 0.000 0.913 4 K CB -0.435 32.065 32.500 0.001 0.000 1.062 4 K HN 0.358 nan 8.250 nan 0.000 0.485 5 P HA 0.041 nan 4.420 nan 0.000 0.269 5 P C -0.847 176.453 177.300 0.001 0.000 1.215 5 P CA -0.246 62.854 63.100 0.000 0.000 0.780 5 P CB 0.279 31.979 31.700 0.000 0.000 0.898 6 A N 2.342 125.162 122.820 0.001 0.000 2.584 6 A HA -0.079 4.241 4.320 -0.000 0.000 0.239 6 A C 1.359 178.943 177.584 0.001 0.000 1.043 6 A CA 0.376 52.413 52.037 0.001 0.000 0.756 6 A CB -0.237 18.764 19.000 0.001 0.000 0.963 6 A HN 0.566 nan 8.150 nan 0.000 0.511 7 K N 0.508 120.909 120.400 0.001 0.000 2.148 7 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 7 K C 0.456 177.057 176.600 0.001 0.000 1.050 7 K CA 1.677 57.965 56.287 0.001 0.000 0.942 7 K CB 0.045 32.546 32.500 0.002 0.000 0.724 7 K HN 0.890 nan 8.250 nan 0.000 0.446 8 T N 0.204 114.759 114.554 0.001 0.000 3.410 8 T HA 0.320 4.670 4.350 -0.000 0.000 0.328 8 T C -2.728 171.972 174.700 0.000 0.000 1.567 8 T CA -1.880 60.221 62.100 0.001 0.000 1.626 8 T CB 0.834 69.703 68.868 0.002 0.000 0.939 8 T HN -0.187 nan 8.240 nan 0.000 0.656 9 P HA 0.178 nan 4.420 nan 0.000 0.264 9 P C -0.222 177.077 177.300 -0.002 0.000 1.179 9 P CA 0.137 63.237 63.100 -0.001 0.000 0.763 9 P CB 0.322 32.020 31.700 -0.002 0.000 0.806 10 T N 1.596 116.148 114.554 -0.003 0.000 2.801 10 T HA 0.327 4.677 4.350 -0.000 0.000 0.306 10 T C 0.391 175.087 174.700 -0.007 0.000 1.020 10 T CA -0.632 61.466 62.100 -0.004 0.000 0.948 10 T CB 0.090 68.956 68.868 -0.003 0.000 0.962 10 T HN 0.439 nan 8.240 nan 0.000 0.465 11 S N 3.936 119.632 115.700 -0.008 0.000 2.600 11 S HA 0.229 4.699 4.470 -0.000 0.000 0.265 11 S C -1.570 173.023 174.600 -0.013 0.000 1.325 11 S CA -1.120 57.074 58.200 -0.009 0.000 1.002 11 S CB 0.504 63.699 63.200 -0.009 0.000 0.921 11 S HN 0.228 nan 8.310 nan 0.000 0.554 12 P HA -0.197 nan 4.420 nan 0.000 0.217 12 P C 1.607 178.893 177.300 -0.023 0.000 1.158 12 P CA 1.358 64.446 63.100 -0.020 0.000 0.887 12 P CB -0.002 31.687 31.700 -0.018 0.000 0.792 13 K N 0.161 120.549 120.400 -0.019 0.000 2.032 13 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 13 K C 1.951 178.539 176.600 -0.020 0.000 1.048 13 K CA 1.707 57.983 56.287 -0.019 0.000 0.927 13 K CB -0.403 32.089 32.500 -0.014 0.000 0.712 13 K HN 0.228 nan 8.250 nan 0.000 0.441 14 E N 0.151 120.341 120.200 -0.016 0.000 2.150 14 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 14 E C 2.210 178.800 176.600 -0.018 0.000 0.985 14 E CA 0.845 57.237 56.400 -0.013 0.000 0.814 14 E CB 0.063 29.758 29.700 -0.009 0.000 0.752 14 E HN 0.404 nan 8.360 nan 0.000 0.466 15 Q N 0.227 120.013 119.800 -0.023 0.000 2.079 15 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 15 Q C 2.292 178.262 176.000 -0.051 0.000 0.974 15 Q CA 1.112 56.897 55.803 -0.031 0.000 0.840 15 Q CB -0.140 28.579 28.738 -0.032 0.000 0.898 15 Q HN 0.209 nan 8.270 nan 0.000 0.430 16 A N 1.128 123.916 122.820 -0.053 0.000 1.908 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 16 A C 2.031 179.578 177.584 -0.062 0.000 1.181 16 A CA 1.321 53.316 52.037 -0.070 0.000 0.627 16 A CB -0.690 18.276 19.000 -0.056 0.000 0.818 16 A HN 0.310 nan 8.150 nan 0.000 0.445 17 I N -0.537 120.011 120.570 -0.038 0.000 2.202 17 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 17 I C 2.723 178.829 176.117 -0.018 0.000 1.091 17 I CA 1.125 62.410 61.300 -0.024 0.000 1.368 17 I CB -0.640 37.352 38.000 -0.012 0.000 1.058 17 I HN 0.399 nan 8.210 nan 0.000 0.410 18 G N 0.917 109.707 108.800 -0.016 0.000 2.418 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 18 G C 1.657 176.556 174.900 -0.002 0.000 1.158 18 G CA 0.629 45.730 45.100 0.002 0.000 0.771 18 G HN 0.238 nan 8.290 nan 0.000 0.545 19 L N 0.977 122.162 121.223 -0.063 0.000 2.017 19 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 19 L C 3.004 179.764 176.870 -0.184 0.000 1.073 19 L CA 2.317 57.061 54.840 -0.160 0.000 0.745 19 L CB -0.613 41.271 42.059 -0.291 0.000 0.894 19 L HN 0.171 nan 8.230 nan 0.000 0.432 20 S N -1.148 114.468 115.700 -0.140 0.000 2.359 20 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 20 S C 1.932 176.560 174.600 0.046 0.000 1.035 20 S CA 1.522 59.680 58.200 -0.070 0.000 1.018 20 S CB -0.441 62.733 63.200 -0.043 0.000 0.876 20 S HN 0.334 nan 8.310 nan 0.000 0.448 21 V N 1.579 121.522 119.914 0.048 0.000 2.427 21 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 21 V C 2.474 178.659 176.094 0.151 0.000 1.051 21 V CA 1.918 64.268 62.300 0.083 0.000 1.048 21 V CB -1.213 30.644 31.823 0.056 0.000 0.666 21 V HN 0.510 nan 8.190 nan 0.000 0.456 22 T N -0.040 114.621 114.554 0.179 0.000 2.674 22 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 22 T C 1.707 176.653 174.700 0.410 0.000 1.039 22 T CA 1.850 64.123 62.100 0.288 0.000 1.150 22 T CB -0.424 68.612 68.868 0.281 0.000 0.864 22 T HN 0.408 nan 8.240 nan 0.000 0.427 23 F N 0.892 120.878 119.950 0.060 0.000 2.102 23 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 23 F C 2.228 178.103 175.800 0.124 0.000 1.105 23 F CA 0.573 58.599 58.000 0.042 0.000 1.239 23 F CB -0.373 38.626 39.000 -0.003 0.000 0.991 23 F HN 0.055 nan 8.300 nan 0.000 0.474 24 L N -0.122 121.273 121.223 0.285 0.000 2.127 24 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 24 L C 2.600 179.578 176.870 0.180 0.000 1.089 24 L CA 1.538 56.492 54.840 0.190 0.000 0.757 24 L CB -0.900 41.237 42.059 0.129 0.000 0.899 24 L HN 0.229 nan 8.230 nan 0.000 0.434 25 S N -0.516 115.312 115.700 0.213 0.000 2.383 25 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 25 S C 1.814 176.490 174.600 0.127 0.000 1.026 25 S CA 0.757 59.044 58.200 0.145 0.000 0.981 25 S CB -0.656 62.618 63.200 0.123 0.000 0.818 25 S HN 0.259 nan 8.310 nan 0.000 0.472 26 F N 1.754 121.715 119.950 0.019 0.000 2.163 26 F HA 0.275 4.802 4.527 -0.000 0.000 0.297 26 F C 2.166 177.973 175.800 0.011 0.000 1.094 26 F CA 0.664 58.660 58.000 -0.006 0.000 1.290 26 F CB -0.445 38.516 39.000 -0.065 0.000 1.017 26 F HN 0.153 nan 8.300 nan 0.000 0.483 27 L N -0.987 120.372 121.223 0.227 0.000 2.162 27 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 27 L C 2.247 179.202 176.870 0.141 0.000 1.086 27 L CA 0.663 55.596 54.840 0.154 0.000 0.778 27 L CB -0.598 41.539 42.059 0.130 0.000 0.928 27 L HN 0.127 nan 8.230 nan 0.000 0.446 28 L N -0.182 121.119 121.223 0.130 0.000 2.005 28 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 28 L C -0.055 176.907 176.870 0.154 0.000 1.072 28 L CA 1.338 56.252 54.840 0.123 0.000 0.744 28 L CB -1.832 40.278 42.059 0.085 0.000 0.895 28 L HN 0.211 nan 8.230 nan 0.000 0.433 29 P HA -0.161 nan 4.420 nan 0.000 0.215 29 P C 1.514 178.957 177.300 0.238 0.000 1.157 29 P CA 1.787 64.965 63.100 0.130 0.000 0.868 29 P CB -0.029 31.692 31.700 0.036 0.000 0.788 30 A N -0.133 122.792 122.820 0.174 0.000 1.908 30 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 30 A C 2.511 180.227 177.584 0.220 0.000 1.181 30 A CA 2.160 54.306 52.037 0.182 0.000 0.627 30 A CB -1.916 17.163 19.000 0.132 0.000 0.818 30 A HN 0.291 nan 8.150 nan 0.000 0.445 31 G N -1.915 107.012 108.800 0.212 0.000 2.408 31 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 31 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 31 G C 1.386 176.451 174.900 0.275 0.000 1.150 31 G CA 0.996 46.216 45.100 0.201 0.000 0.776 31 G HN 0.689 nan 8.290 nan 0.000 0.542 32 W N 0.988 122.374 121.300 0.144 0.000 2.355 32 W HA -0.123 4.537 4.660 -0.000 0.000 0.309 32 W C 2.498 179.260 176.519 0.404 0.000 1.206 32 W CA 1.860 59.347 57.345 0.236 0.000 1.284 32 W CB -0.305 29.247 29.460 0.155 0.000 1.145 32 W HN 0.034 nan 8.180 nan 0.000 0.502 33 V N 0.570 120.792 119.914 0.513 0.000 2.295 33 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 33 V C 2.202 178.453 176.094 0.262 0.000 1.049 33 V CA 1.635 64.190 62.300 0.425 0.000 1.024 33 V CB -1.072 30.996 31.823 0.408 0.000 0.648 33 V HN 0.136 nan 8.190 nan 0.000 0.447 34 L N -1.188 120.147 121.223 0.187 0.000 2.109 34 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 34 L C 2.249 179.110 176.870 -0.015 0.000 1.086 34 L CA 1.725 56.619 54.840 0.090 0.000 0.760 34 L CB -1.354 40.761 42.059 0.093 0.000 0.910 34 L HN 0.484 nan 8.230 nan 0.000 0.437 35 Y N -0.118 120.085 120.300 -0.162 0.000 2.256 35 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 35 Y C 1.903 177.447 175.900 -0.593 0.000 1.155 35 Y CA 1.823 59.719 58.100 -0.340 0.000 1.203 35 Y CB -0.138 38.094 38.460 -0.379 0.000 0.980 35 Y HN 0.374 nan 8.280 nan 0.000 0.530 36 H N -0.774 118.068 119.070 -0.380 0.000 2.520 36 H HA 0.166 4.722 4.556 -0.000 0.000 0.284 36 H C 1.831 176.487 175.328 -1.119 0.000 1.037 36 H CA 0.080 55.649 56.048 -0.797 0.000 1.168 36 H CB 0.030 29.110 29.762 -1.137 0.000 1.497 36 H HN 0.320 nan 8.280 nan 0.000 0.547 37 L N 0.052 120.965 121.223 -0.517 0.000 2.043 37 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 37 L C 1.803 178.515 176.870 -0.263 0.000 1.075 37 L CA 1.670 56.353 54.840 -0.262 0.000 0.752 37 L CB -0.148 41.864 42.059 -0.078 0.000 0.891 37 L HN 0.348 nan 8.230 nan 0.000 0.432 38 D N -0.201 120.026 120.400 -0.289 0.000 2.104 38 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 38 D C 1.859 178.061 176.300 -0.163 0.000 0.994 38 D CA 1.237 55.118 54.000 -0.198 0.000 0.830 38 D CB -0.016 40.656 40.800 -0.213 0.000 0.959 38 D HN 0.328 nan 8.370 nan 0.000 0.452 39 N N -0.604 117.949 118.700 -0.244 0.000 2.244 39 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 39 N C 1.747 177.257 175.510 -0.001 0.000 1.016 39 N CA 0.756 53.722 53.050 -0.140 0.000 0.866 39 N CB -0.617 37.776 38.487 -0.157 0.000 0.980 39 N HN 0.502 nan 8.380 nan 0.000 0.430 40 Y N 1.750 122.036 120.300 -0.023 0.000 2.062 40 Y HA -0.103 4.447 4.550 -0.000 0.000 0.272 40 Y C 2.487 178.379 175.900 -0.013 0.000 1.117 40 Y CA 0.564 58.655 58.100 -0.015 0.000 1.095 40 Y CB -0.342 38.110 38.460 -0.014 0.000 0.985 40 Y HN -0.130 nan 8.280 nan 0.000 0.479 41 K N 0.248 120.733 120.400 0.142 0.000 2.137 41 K HA -0.287 4.033 4.320 -0.000 0.000 0.216 41 K C 1.124 177.746 176.600 0.037 0.000 1.052 41 K CA 2.195 58.519 56.287 0.060 0.000 0.939 41 K CB -0.245 32.264 32.500 0.014 0.000 0.724 41 K HN -0.009 nan 8.250 nan 0.000 0.465 42 K N 0.520 120.934 120.400 0.023 0.000 3.122 42 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 42 K C -1.538 175.075 176.600 0.021 0.000 1.141 42 K CA -0.227 56.066 56.287 0.011 0.000 0.975 42 K CB 0.863 33.356 32.500 -0.011 0.000 1.173 42 K HN 0.032 nan 8.250 nan 0.000 0.546 43 S N 0.000 115.726 115.700 0.044 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.230 58.200 0.051 0.000 1.107 43 S CB 0.000 63.233 63.200 0.055 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517