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 3n41_1_A DATA FIRST_RESID 5 DATA SEQUENCE PVMcLLANTT FPcSQPPcTP ccYEKEPEET LRMLEDNVMR PGYYQLLQAS DATA SEQUENCE LTcSP 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.289 177.300 -0.018 0.000 1.155 5 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 V N 1.019 120.918 119.914 -0.026 0.000 2.350 6 V HA 0.413 4.535 4.120 0.003 0.000 0.276 6 V C -0.137 175.905 176.094 -0.087 0.000 1.028 6 V CA -0.267 62.007 62.300 -0.043 0.000 0.860 6 V CB 0.792 32.597 31.823 -0.031 0.000 0.990 6 V HN 0.407 nan 8.190 nan 0.000 0.453 7 M N 5.216 124.752 119.600 -0.106 0.000 2.277 7 M HA 0.454 4.935 4.480 0.003 0.000 0.350 7 M C -0.276 175.864 176.300 -0.265 0.000 1.180 7 M CA 0.345 55.536 55.300 -0.182 0.000 1.103 7 M CB 1.080 33.605 32.600 -0.125 0.000 1.577 7 M HN 0.616 nan 8.290 nan 0.000 0.459 8 c N 3.033 121.320 118.600 -0.522 0.000 2.719 8 c HA 0.880 5.451 4.570 0.003 0.000 0.327 8 c C -0.766 172.928 174.090 -0.661 0.000 1.238 8 c CA -1.082 54.862 56.329 -0.642 0.000 1.727 8 c CB 1.590 43.579 42.510 -0.869 0.000 2.256 8 c HN 0.893 nan 8.230 nan 0.000 0.489 9 L N 0.803 121.869 121.223 -0.262 0.000 2.342 9 L HA 0.888 5.229 4.340 0.003 0.000 0.271 9 L C -1.069 175.982 176.870 0.301 0.000 1.008 9 L CA -0.451 54.405 54.840 0.027 0.000 0.818 9 L CB 1.227 43.297 42.059 0.019 0.000 1.296 9 L HN 0.599 nan 8.230 nan 0.000 0.427 10 L N 4.138 125.568 121.223 0.345 0.000 2.485 10 L HA 0.644 4.985 4.340 0.003 0.000 0.260 10 L C 0.822 177.765 176.870 0.121 0.000 0.998 10 L CA 0.292 55.277 54.840 0.242 0.000 0.883 10 L CB 1.203 43.363 42.059 0.167 0.000 1.196 10 L HN 1.182 nan 8.230 nan 0.000 0.443 11 A N 3.638 126.509 122.820 0.085 0.000 1.271 11 A HA -0.375 3.946 4.320 0.003 0.000 0.306 11 A C 1.195 178.808 177.584 0.048 0.000 1.266 11 A CA 2.299 54.368 52.037 0.052 0.000 1.093 11 A CB -1.355 17.666 19.000 0.035 0.000 1.471 11 A HN 0.974 nan 8.150 nan 0.000 0.723 12 N N -0.593 118.137 118.700 0.049 0.000 2.118 12 N HA 0.176 4.918 4.740 0.003 0.000 0.226 12 N C 0.134 175.676 175.510 0.052 0.000 1.305 12 N CA 1.489 54.564 53.050 0.041 0.000 0.890 12 N CB -0.060 38.444 38.487 0.028 0.000 1.118 12 N HN 1.233 nan 8.380 nan 0.000 0.511 13 T N -2.156 112.445 114.554 0.079 0.000 2.885 13 T HA 0.481 4.832 4.350 0.003 0.000 0.285 13 T C -0.399 174.400 174.700 0.164 0.000 1.019 13 T CA -0.523 61.637 62.100 0.100 0.000 1.010 13 T CB 2.217 71.137 68.868 0.087 0.000 1.022 13 T HN -0.014 nan 8.240 nan 0.000 0.466 14 T N 2.321 116.955 114.554 0.134 0.000 2.867 14 T HA 0.701 5.052 4.350 0.003 0.000 0.282 14 T C -1.088 173.731 174.700 0.200 0.000 1.000 14 T CA -0.794 61.370 62.100 0.106 0.000 1.042 14 T CB -0.117 68.763 68.868 0.020 0.000 0.973 14 T HN 0.662 nan 8.240 nan 0.000 0.465 15 F N 3.074 123.027 119.950 0.005 0.000 2.668 15 F HA 0.759 5.286 4.527 0.000 0.000 0.309 15 F C -3.070 172.732 175.800 0.004 0.000 1.117 15 F CA -2.827 55.175 58.000 0.004 0.000 0.951 15 F CB 0.648 39.650 39.000 0.002 0.000 1.323 15 F HN 0.264 nan 8.300 nan 0.000 0.451 16 P HA 0.112 nan 4.420 nan 0.000 0.271 16 P C 0.488 177.788 177.300 -0.001 0.000 1.226 16 P CA -0.059 63.035 63.100 -0.010 0.000 0.765 16 P CB 1.240 32.971 31.700 0.052 0.000 0.835 17 c N 2.568 121.084 118.600 -0.141 0.000 2.385 17 c HA -0.179 4.393 4.570 0.003 0.000 0.275 17 c C 2.908 177.034 174.090 0.060 0.000 1.207 17 c CA 2.187 58.462 56.329 -0.090 0.000 1.760 17 c CB -1.918 40.531 42.510 -0.101 0.000 2.051 17 c HN 0.707 nan 8.230 nan 0.000 0.467 18 S N -0.567 115.162 115.700 0.047 0.000 2.474 18 S HA -0.095 4.376 4.470 0.003 0.000 0.235 18 S C 0.806 175.455 174.600 0.083 0.000 0.997 18 S CA 0.879 59.111 58.200 0.053 0.000 0.949 18 S CB -0.369 62.851 63.200 0.033 0.000 0.766 18 S HN 0.808 nan 8.310 nan 0.000 0.517 19 Q N 2.197 122.081 119.800 0.140 0.000 2.907 19 Q HA 0.398 4.739 4.340 0.003 0.000 0.262 19 Q C -2.800 173.311 176.000 0.185 0.000 0.997 19 Q CA -2.185 53.698 55.803 0.134 0.000 0.797 19 Q CB 1.800 30.594 28.738 0.094 0.000 1.228 19 Q HN 0.379 nan 8.270 nan 0.000 0.466 20 P HA 0.096 nan 4.420 nan 0.000 0.274 20 P C -2.110 175.057 177.300 -0.222 0.000 1.231 20 P CA -1.194 61.797 63.100 -0.182 0.000 0.790 20 P CB 0.834 32.471 31.700 -0.105 0.000 0.951 21 P HA -0.093 nan 4.420 nan 0.000 0.225 21 P C 1.181 178.401 177.300 -0.132 0.000 1.148 21 P CA 0.920 63.901 63.100 -0.199 0.000 0.779 21 P CB -0.447 31.119 31.700 -0.223 0.000 0.780 22 c N -2.740 115.777 118.600 -0.138 0.000 2.456 22 c HA 0.072 4.644 4.570 0.003 0.000 0.279 22 c C 1.610 175.670 174.090 -0.050 0.000 1.427 22 c CA -0.174 56.104 56.329 -0.084 0.000 1.778 22 c CB -2.489 39.974 42.510 -0.078 0.000 1.842 22 c HN 0.177 nan 8.230 nan 0.000 0.531 23 T N 3.770 118.298 114.554 -0.043 0.000 2.933 23 T HA 0.330 4.682 4.350 0.003 0.000 0.306 23 T C -1.613 173.077 174.700 -0.015 0.000 1.045 23 T CA -0.258 61.831 62.100 -0.019 0.000 1.143 23 T CB 0.344 69.206 68.868 -0.009 0.000 1.003 23 T HN 0.572 nan 8.240 nan 0.000 0.540 24 P HA 0.358 nan 4.420 nan 0.000 0.280 24 P C -0.474 176.829 177.300 0.005 0.000 1.272 24 P CA -0.645 62.456 63.100 0.001 0.000 0.819 24 P CB 0.298 32.000 31.700 0.003 0.000 1.122 25 c N -0.517 118.094 118.600 0.018 0.000 3.690 25 c HA -0.123 4.448 4.570 0.003 0.000 0.295 25 c C 2.117 176.228 174.090 0.036 0.000 1.283 25 c CA -0.302 56.047 56.329 0.035 0.000 2.212 25 c CB -3.327 39.201 42.510 0.031 0.000 1.407 25 c HN 0.680 nan 8.230 nan 0.000 0.595 26 c N -0.567 118.058 118.600 0.042 0.000 2.413 26 c HA -0.178 4.394 4.570 0.003 0.000 0.276 26 c C 2.469 176.593 174.090 0.056 0.000 1.236 26 c CA 2.038 58.387 56.329 0.033 0.000 1.735 26 c CB -0.958 41.571 42.510 0.032 0.000 2.031 26 c HN 0.877 nan 8.230 nan 0.000 0.474 27 Y N 1.650 121.942 120.300 -0.013 0.000 2.242 27 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 27 Y C 2.307 178.202 175.900 -0.007 0.000 1.137 27 Y CA 1.997 60.092 58.100 -0.008 0.000 1.181 27 Y CB -0.274 38.185 38.460 -0.003 0.000 0.989 27 Y HN 0.344 nan 8.280 nan 0.000 0.527 28 E N 0.150 120.393 120.200 0.073 0.000 2.072 28 E HA -0.167 4.184 4.350 0.003 0.000 0.191 28 E C 2.093 178.654 176.600 -0.064 0.000 0.985 28 E CA 1.565 57.969 56.400 0.007 0.000 0.801 28 E CB -0.076 29.655 29.700 0.050 0.000 0.750 28 E HN 0.391 nan 8.360 nan 0.000 0.452 29 K N 0.345 120.714 120.400 -0.051 0.000 2.001 29 K HA -0.077 4.244 4.320 0.003 0.000 0.208 29 K C 0.157 176.704 176.600 -0.089 0.000 1.048 29 K CA 1.326 57.579 56.287 -0.057 0.000 0.932 29 K CB 0.116 32.592 32.500 -0.040 0.000 0.715 29 K HN 0.211 nan 8.250 nan 0.000 0.437 30 E N -0.178 119.951 120.200 -0.119 0.000 2.642 30 E HA 0.131 4.482 4.350 0.003 0.000 0.284 30 E C -2.607 173.867 176.600 -0.211 0.000 1.039 30 E CA -1.614 54.704 56.400 -0.137 0.000 0.777 30 E CB 1.542 31.190 29.700 -0.086 0.000 1.473 30 E HN -0.057 nan 8.360 nan 0.000 0.388 31 P HA -0.187 nan 4.420 nan 0.000 0.217 31 P C 1.268 178.429 177.300 -0.230 0.000 1.151 31 P CA 1.018 63.749 63.100 -0.615 0.000 0.828 31 P CB 0.566 31.703 31.700 -0.939 0.000 0.788 32 E N 0.656 120.774 120.200 -0.138 0.000 2.031 32 E HA -0.208 4.143 4.350 0.003 0.000 0.193 32 E C 2.181 178.770 176.600 -0.018 0.000 0.994 32 E CA 1.400 57.770 56.400 -0.049 0.000 0.800 32 E CB -0.174 29.501 29.700 -0.043 0.000 0.752 32 E HN 0.392 nan 8.360 nan 0.000 0.447 33 E N -0.556 119.626 120.200 -0.031 0.000 2.268 33 E HA -0.116 4.235 4.350 0.003 0.000 0.195 33 E C 1.766 178.371 176.600 0.008 0.000 0.995 33 E CA 1.389 57.782 56.400 -0.012 0.000 0.836 33 E CB -0.071 29.614 29.700 -0.025 0.000 0.763 33 E HN 0.078 nan 8.360 nan 0.000 0.491 34 T N 1.708 116.270 114.554 0.013 0.000 2.770 34 T HA -0.031 4.320 4.350 0.003 0.000 0.263 34 T C 1.867 176.626 174.700 0.098 0.000 1.039 34 T CA 1.105 63.241 62.100 0.059 0.000 1.142 34 T CB -0.157 68.769 68.868 0.096 0.000 0.868 34 T HN 0.132 nan 8.240 nan 0.000 0.435 35 L N 0.361 121.655 121.223 0.118 0.000 2.093 35 L HA -0.038 4.304 4.340 0.003 0.000 0.208 35 L C 3.013 179.938 176.870 0.091 0.000 1.085 35 L CA 1.034 55.948 54.840 0.123 0.000 0.755 35 L CB -0.487 41.655 42.059 0.138 0.000 0.904 35 L HN 0.088 nan 8.230 nan 0.000 0.435 36 R N -0.151 120.388 120.500 0.066 0.000 2.081 36 R HA -0.177 4.164 4.340 0.003 0.000 0.235 36 R C 2.187 178.528 176.300 0.069 0.000 1.131 36 R CA 1.568 57.701 56.100 0.054 0.000 0.960 36 R CB -0.553 29.768 30.300 0.035 0.000 0.856 36 R HN 0.416 nan 8.270 nan 0.000 0.436 37 M N 0.628 120.275 119.600 0.077 0.000 2.117 37 M HA -0.157 4.325 4.480 0.003 0.000 0.262 37 M C 2.044 178.427 176.300 0.138 0.000 1.065 37 M CA 1.604 56.968 55.300 0.107 0.000 1.114 37 M CB -0.045 32.611 32.600 0.095 0.000 1.361 37 M HN 0.063 nan 8.290 nan 0.000 0.408 38 L N -0.022 121.283 121.223 0.137 0.000 2.056 38 L HA -0.201 4.140 4.340 0.003 0.000 0.207 38 L C 2.221 179.234 176.870 0.238 0.000 1.078 38 L CA 1.452 56.411 54.840 0.199 0.000 0.749 38 L CB -0.648 41.511 42.059 0.166 0.000 0.901 38 L HN 0.352 nan 8.230 nan 0.000 0.433 39 E N -0.100 120.178 120.200 0.130 0.000 2.153 39 E HA -0.210 4.141 4.350 0.003 0.000 0.194 39 E C 1.468 178.089 176.600 0.036 0.000 0.988 39 E CA 1.127 57.563 56.400 0.060 0.000 0.811 39 E CB 0.006 29.732 29.700 0.043 0.000 0.746 39 E HN 0.461 nan 8.360 nan 0.000 0.466 40 D N 0.151 120.589 120.400 0.062 0.000 2.347 40 D HA -0.036 4.606 4.640 0.003 0.000 0.215 40 D C 0.769 177.097 176.300 0.047 0.000 0.976 40 D CA 0.588 54.617 54.000 0.048 0.000 0.884 40 D CB 0.004 40.842 40.800 0.063 0.000 0.915 40 D HN 0.119 nan 8.370 nan 0.000 0.526 41 N N 0.514 119.266 118.700 0.085 0.000 2.235 41 N HA 0.008 4.749 4.740 0.003 0.000 0.231 41 N C 1.787 177.345 175.510 0.081 0.000 1.177 41 N CA 0.071 53.181 53.050 0.100 0.000 0.874 41 N CB 1.650 40.219 38.487 0.137 0.000 1.097 41 N HN 0.074 nan 8.380 nan 0.000 0.518 42 V N -1.587 118.252 119.914 -0.126 0.000 2.407 42 V HA -0.115 4.007 4.120 0.003 0.000 0.248 42 V C 2.113 178.040 176.094 -0.277 0.000 1.055 42 V CA 1.149 63.169 62.300 -0.466 0.000 1.049 42 V CB -0.416 31.117 31.823 -0.483 0.000 0.662 42 V HN 0.144 nan 8.190 nan 0.000 0.455 43 M N -0.235 119.287 119.600 -0.130 0.000 2.492 43 M HA 0.161 4.642 4.480 0.003 0.000 0.262 43 M C 0.995 177.273 176.300 -0.038 0.000 1.090 43 M CA 0.557 55.811 55.300 -0.076 0.000 1.110 43 M CB -0.851 31.718 32.600 -0.052 0.000 1.407 43 M HN 0.337 nan 8.290 nan 0.000 0.470 44 R N 1.147 121.636 120.500 -0.019 0.000 2.537 44 R HA 0.067 4.409 4.340 0.003 0.000 0.280 44 R C -1.533 174.788 176.300 0.035 0.000 1.058 44 R CA -1.007 55.096 56.100 0.004 0.000 1.057 44 R CB -0.233 30.069 30.300 0.002 0.000 0.973 44 R HN -0.002 nan 8.270 nan 0.000 0.438 45 P HA -0.068 nan 4.420 nan 0.000 0.220 45 P C 0.863 178.212 177.300 0.081 0.000 1.148 45 P CA 0.976 64.109 63.100 0.054 0.000 0.803 45 P CB 0.270 31.989 31.700 0.032 0.000 0.782 46 G N -1.763 107.067 108.800 0.050 0.000 3.440 46 G HA2 -0.097 3.864 3.960 0.003 0.000 0.263 46 G HA3 -0.097 3.864 3.960 0.003 0.000 0.263 46 G C 0.823 175.743 174.900 0.033 0.000 1.236 46 G CA -0.287 44.836 45.100 0.039 0.000 0.927 46 G HN 0.154 nan 8.290 nan 0.000 0.530 47 Y N 0.517 120.780 120.300 -0.062 0.000 2.145 47 Y HA -0.185 4.370 4.550 0.008 0.000 0.286 47 Y C 2.078 177.869 175.900 -0.181 0.000 1.145 47 Y CA 1.459 59.464 58.100 -0.159 0.000 1.148 47 Y CB -0.049 38.248 38.460 -0.271 0.000 0.981 47 Y HN 0.296 nan 8.280 nan 0.000 0.507 48 Y N 0.599 120.855 120.300 -0.074 0.000 2.421 48 Y HA -0.181 4.368 4.550 -0.001 0.000 0.292 48 Y C 2.515 178.334 175.900 -0.135 0.000 1.136 48 Y CA 1.566 59.584 58.100 -0.136 0.000 1.255 48 Y CB -0.473 37.996 38.460 0.015 0.000 0.991 48 Y HN 0.283 nan 8.280 nan 0.000 0.552 49 Q N -0.856 118.956 119.800 0.020 0.000 2.123 49 Q HA -0.144 4.198 4.340 0.003 0.000 0.199 49 Q C 2.123 178.098 176.000 -0.041 0.000 0.966 49 Q CA 1.136 56.941 55.803 0.003 0.000 0.845 49 Q CB -0.225 28.520 28.738 0.012 0.000 0.907 49 Q HN 0.432 nan 8.270 nan 0.000 0.439 50 L N 0.398 121.555 121.223 -0.110 0.000 2.072 50 L HA -0.101 4.240 4.340 0.003 0.000 0.205 50 L C 1.930 178.699 176.870 -0.167 0.000 1.079 50 L CA 1.336 56.117 54.840 -0.100 0.000 0.752 50 L CB -0.376 41.625 42.059 -0.097 0.000 0.906 50 L HN 0.209 nan 8.230 nan 0.000 0.436 51 L N -0.758 120.251 121.223 -0.357 0.000 2.046 51 L HA -0.264 4.077 4.340 0.003 0.000 0.208 51 L C 2.623 179.425 176.870 -0.114 0.000 1.077 51 L CA 1.819 56.471 54.840 -0.313 0.000 0.747 51 L CB -0.260 41.521 42.059 -0.463 0.000 0.896 51 L HN 0.525 nan 8.230 nan 0.000 0.432 52 Q N -0.652 119.112 119.800 -0.061 0.000 2.020 52 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 52 Q C 2.173 178.165 176.000 -0.012 0.000 0.982 52 Q CA 1.933 57.727 55.803 -0.014 0.000 0.838 52 Q CB -0.066 28.677 28.738 0.008 0.000 0.899 52 Q HN 0.577 nan 8.270 nan 0.000 0.423 53 A N -0.173 122.642 122.820 -0.009 0.000 1.930 53 A HA -0.133 4.189 4.320 0.003 0.000 0.217 53 A C 2.203 179.793 177.584 0.009 0.000 1.175 53 A CA 1.721 53.763 52.037 0.008 0.000 0.627 53 A CB -0.482 18.533 19.000 0.025 0.000 0.815 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 S N -0.364 115.338 115.700 0.003 0.000 2.406 54 S HA 0.053 4.524 4.470 0.003 0.000 0.228 54 S C 1.220 175.839 174.600 0.031 0.000 1.020 54 S CA 0.918 59.130 58.200 0.020 0.000 0.965 54 S CB -0.224 62.988 63.200 0.020 0.000 0.798 54 S HN 0.480 nan 8.310 nan 0.000 0.488 55 L N 1.702 122.923 121.223 -0.003 0.000 2.791 55 L HA 0.235 4.577 4.340 0.003 0.000 0.239 55 L C -0.303 176.560 176.870 -0.011 0.000 1.203 55 L CA -0.002 54.824 54.840 -0.022 0.000 1.002 55 L CB -0.049 41.965 42.059 -0.075 0.000 1.295 55 L HN 0.071 nan 8.230 nan 0.000 0.504 56 T N -0.697 113.861 114.554 0.006 0.000 2.797 56 T HA 0.371 4.722 4.350 0.003 0.000 0.279 56 T C -0.455 174.256 174.700 0.018 0.000 0.991 56 T CA -0.314 61.791 62.100 0.008 0.000 0.979 56 T CB 2.424 71.296 68.868 0.006 0.000 0.943 56 T HN 0.152 nan 8.240 nan 0.000 0.444 57 c N 1.787 120.398 118.600 0.018 0.000 3.188 57 c HA 0.772 5.344 4.570 0.003 0.000 0.379 57 c C -0.470 173.629 174.090 0.014 0.000 2.263 57 c CA -0.156 56.185 56.329 0.022 0.000 1.616 57 c CB 0.935 43.463 42.510 0.031 0.000 2.632 57 c HN 1.003 nan 8.230 nan 0.000 0.488 58 S N 2.253 117.961 115.700 0.014 0.000 3.516 58 S HA -0.077 4.394 4.470 0.003 0.000 0.562 58 S C -2.011 172.593 174.600 0.007 0.000 0.655 58 S CA 0.182 58.388 58.200 0.010 0.000 1.400 58 S CB -1.285 61.920 63.200 0.008 0.000 0.946 58 S HN 0.825 nan 8.310 nan 0.000 0.871 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P CA 0.000 63.103 63.100 0.005 0.000 0.800 59 P CB 0.000 31.702 31.700 0.003 0.000 0.726