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 1nu1_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AQLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 0.255 121.508 121.223 0.049 0.000 2.700 2 L HA -0.030 4.310 4.340 0.000 0.000 0.240 2 L C 2.143 179.061 176.870 0.080 0.000 1.162 2 L CA 1.416 56.325 54.840 0.115 0.000 0.874 2 L CB -0.750 41.359 42.059 0.084 0.000 1.001 2 L HN 0.566 nan 8.230 nan 0.000 0.447 3 T N -2.418 112.136 114.554 -0.000 0.000 3.035 3 T HA -0.210 4.140 4.350 0.000 0.000 0.268 3 T C 1.958 176.578 174.700 -0.133 0.000 1.109 3 T CA 0.789 62.863 62.100 -0.044 0.000 1.119 3 T CB -0.231 68.615 68.868 -0.036 0.000 0.900 3 T HN 0.434 nan 8.240 nan 0.000 0.503 4 R N 0.276 120.653 120.500 -0.206 0.000 2.139 4 R HA -0.069 4.271 4.340 0.000 0.000 0.243 4 R C 0.969 176.820 176.300 -0.748 0.000 1.145 4 R CA 1.575 57.418 56.100 -0.428 0.000 0.976 4 R CB -0.722 29.244 30.300 -0.558 0.000 0.866 4 R HN 0.522 nan 8.270 nan 0.000 0.449 5 F N 0.649 120.290 119.950 -0.515 0.000 2.660 5 F HA 0.274 4.801 4.527 0.000 0.000 0.297 5 F C -0.136 175.225 175.800 -0.731 0.000 1.132 5 F CA -0.257 57.128 58.000 -1.026 0.000 1.372 5 F CB 0.555 39.226 39.000 -0.549 0.000 1.003 5 F HN -0.090 nan 8.300 nan 0.000 0.524 6 L N 1.020 122.072 121.223 -0.285 0.000 2.371 6 L HA 0.678 5.018 4.340 0.000 0.000 0.262 6 L C 0.363 177.254 176.870 0.035 0.000 1.054 6 L CA -0.384 54.419 54.840 -0.061 0.000 0.924 6 L CB 0.453 42.497 42.059 -0.025 0.000 1.295 6 L HN 0.191 nan 8.230 nan 0.000 0.441 7 G N 1.363 110.272 108.800 0.181 0.000 2.559 7 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 7 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 7 G C -2.756 172.277 174.900 0.222 0.000 1.424 7 G CA -0.633 44.590 45.100 0.205 0.000 0.786 7 G HN 0.067 nan 8.290 nan 0.000 0.485 8 P HA -0.227 nan 4.420 nan 0.000 0.212 8 P C 1.912 179.254 177.300 0.070 0.000 1.174 8 P CA 1.576 64.726 63.100 0.083 0.000 0.934 8 P CB 0.031 31.760 31.700 0.049 0.000 0.791 9 R N -1.130 119.382 120.500 0.021 0.000 2.136 9 R HA -0.250 4.090 4.340 0.000 0.000 0.242 9 R C 2.468 178.709 176.300 -0.098 0.000 1.131 9 R CA 2.109 58.153 56.100 -0.093 0.000 0.937 9 R CB -1.177 28.983 30.300 -0.232 0.000 0.863 9 R HN 0.190 nan 8.270 nan 0.000 0.435 10 Y N -0.118 120.231 120.300 0.082 0.000 2.193 10 Y HA -0.279 4.271 4.550 0.000 0.000 0.285 10 Y C 2.732 178.686 175.900 0.091 0.000 1.166 10 Y CA 2.047 60.214 58.100 0.111 0.000 1.181 10 Y CB -0.356 38.191 38.460 0.146 0.000 0.976 10 Y HN 0.173 nan 8.280 nan 0.000 0.520 11 R N 0.317 120.936 120.500 0.199 0.000 2.070 11 R HA -0.233 4.107 4.340 0.000 0.000 0.233 11 R C 2.175 178.527 176.300 0.087 0.000 1.137 11 R CA 2.042 58.216 56.100 0.124 0.000 0.945 11 R CB -0.244 30.112 30.300 0.093 0.000 0.845 11 R HN 0.347 nan 8.270 nan 0.000 0.430 12 Q N 0.109 119.943 119.800 0.056 0.000 2.170 12 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 12 Q C 2.090 178.115 176.000 0.041 0.000 0.976 12 Q CA 1.298 57.116 55.803 0.025 0.000 0.858 12 Q CB -0.048 28.688 28.738 -0.004 0.000 0.907 12 Q HN 0.358 nan 8.270 nan 0.000 0.433 13 L N -0.200 121.066 121.223 0.073 0.000 1.948 13 L HA -0.214 4.126 4.340 0.000 0.000 0.212 13 L C 2.316 179.339 176.870 0.255 0.000 1.074 13 L CA 1.525 56.463 54.840 0.163 0.000 0.753 13 L CB -0.901 41.249 42.059 0.152 0.000 0.888 13 L HN 0.305 nan 8.230 nan 0.000 0.432 14 A N -0.436 122.507 122.820 0.205 0.000 1.986 14 A HA -0.280 4.040 4.320 0.000 0.000 0.220 14 A C 2.297 179.968 177.584 0.145 0.000 1.171 14 A CA 1.919 54.068 52.037 0.186 0.000 0.640 14 A CB -0.573 18.502 19.000 0.124 0.000 0.811 14 A HN 0.383 nan 8.150 nan 0.000 0.451 15 R N -0.437 120.118 120.500 0.091 0.000 2.066 15 R HA -0.085 4.255 4.340 0.000 0.000 0.232 15 R C 2.099 178.398 176.300 -0.003 0.000 1.131 15 R CA 1.732 57.856 56.100 0.040 0.000 0.955 15 R CB -0.375 29.936 30.300 0.018 0.000 0.851 15 R HN 0.747 nan 8.270 nan 0.000 0.432 16 N N -0.893 117.774 118.700 -0.055 0.000 2.149 16 N HA -0.190 4.550 4.740 0.000 0.000 0.188 16 N C 0.693 176.007 175.510 -0.325 0.000 1.019 16 N CA 1.085 53.996 53.050 -0.232 0.000 0.857 16 N CB -0.072 38.194 38.487 -0.369 0.000 0.997 16 N HN 0.294 nan 8.380 nan 0.000 0.426 17 W N 0.410 121.683 121.300 -0.044 0.000 3.377 17 W HA 0.175 4.835 4.660 0.000 0.000 0.277 17 W C 1.618 178.106 176.519 -0.051 0.000 1.311 17 W CA -0.449 56.858 57.345 -0.063 0.000 1.703 17 W CB -0.146 29.273 29.460 -0.068 0.000 1.095 17 W HN -0.133 nan 8.180 nan 0.000 0.715 18 V N 1.950 121.923 119.914 0.098 0.000 2.283 18 V HA -0.159 3.961 4.120 0.000 0.000 0.243 18 V C -0.362 175.764 176.094 0.054 0.000 1.039 18 V CA 1.790 64.134 62.300 0.075 0.000 1.016 18 V CB -1.122 30.733 31.823 0.053 0.000 0.650 18 V HN -0.077 nan 8.190 nan 0.000 0.449 19 P HA -0.119 nan 4.420 nan 0.000 0.216 19 P C 1.745 179.067 177.300 0.037 0.000 1.150 19 P CA 1.763 64.872 63.100 0.015 0.000 0.837 19 P CB -0.165 31.522 31.700 -0.022 0.000 0.786 20 T N -0.402 114.165 114.554 0.023 0.000 2.643 20 T HA -0.137 4.213 4.350 0.000 0.000 0.264 20 T C 1.917 176.661 174.700 0.073 0.000 1.045 20 T CA 1.770 63.880 62.100 0.017 0.000 1.155 20 T CB -1.115 67.750 68.868 -0.005 0.000 0.863 20 T HN 0.020 nan 8.240 nan 0.000 0.420 21 A N 1.586 124.464 122.820 0.096 0.000 1.927 21 A HA -0.287 4.033 4.320 0.000 0.000 0.220 21 A C 2.273 179.952 177.584 0.159 0.000 1.185 21 A CA 2.431 54.540 52.037 0.119 0.000 0.639 21 A CB -0.967 18.093 19.000 0.100 0.000 0.820 21 A HN 0.665 nan 8.150 nan 0.000 0.451 22 Q N -0.882 118.991 119.800 0.122 0.000 1.975 22 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 22 Q C 1.897 177.989 176.000 0.153 0.000 0.990 22 Q CA 1.925 57.794 55.803 0.111 0.000 0.845 22 Q CB -0.338 28.445 28.738 0.075 0.000 0.913 22 Q HN 0.418 nan 8.270 nan 0.000 0.420 23 L N 0.090 121.421 121.223 0.179 0.000 2.129 23 L HA -0.188 4.152 4.340 0.000 0.000 0.212 23 L C 2.093 179.166 176.870 0.338 0.000 1.087 23 L CA 1.583 56.562 54.840 0.231 0.000 0.757 23 L CB -1.391 40.816 42.059 0.248 0.000 0.896 23 L HN 0.474 nan 8.230 nan 0.000 0.434 24 W N -0.652 120.668 121.300 0.035 0.000 2.595 24 W HA -0.083 4.577 4.660 0.000 0.000 0.257 24 W C 1.954 178.488 176.519 0.026 0.000 1.267 24 W CA 0.631 57.995 57.345 0.031 0.000 1.300 24 W CB 0.058 29.540 29.460 0.038 0.000 1.120 24 W HN 0.313 nan 8.180 nan 0.000 0.618 25 G N -0.614 108.298 108.800 0.186 0.000 2.492 25 G HA2 -0.031 3.929 3.960 0.000 0.000 0.214 25 G HA3 -0.031 3.929 3.960 0.000 0.000 0.214 25 G C 1.571 176.502 174.900 0.051 0.000 1.147 25 G CA 0.701 45.857 45.100 0.094 0.000 0.809 25 G HN 0.178 nan 8.290 nan 0.000 0.533 26 A N 0.469 123.325 122.820 0.061 0.000 1.902 26 A HA 0.102 4.422 4.320 0.000 0.000 0.217 26 A C 2.542 180.119 177.584 -0.012 0.000 1.181 26 A CA 1.715 53.771 52.037 0.032 0.000 0.623 26 A CB -0.547 18.480 19.000 0.046 0.000 0.818 26 A HN 0.210 nan 8.150 nan 0.000 0.443 27 V N -0.123 119.758 119.914 -0.055 0.000 2.307 27 V HA -0.147 3.973 4.120 0.000 0.000 0.245 27 V C 2.846 178.860 176.094 -0.134 0.000 1.045 27 V CA 1.886 64.093 62.300 -0.155 0.000 1.024 27 V CB -1.467 30.145 31.823 -0.352 0.000 0.651 27 V HN 0.597 nan 8.190 nan 0.000 0.449 28 G N -0.565 108.166 108.800 -0.115 0.000 2.450 28 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 28 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 28 G C 1.653 176.556 174.900 0.006 0.000 1.130 28 G CA 1.281 46.342 45.100 -0.065 0.000 0.760 28 G HN 0.617 nan 8.290 nan 0.000 0.557 29 A N -0.013 122.825 122.820 0.030 0.000 1.850 29 A HA 0.260 4.580 4.320 0.000 0.000 0.212 29 A C 2.512 180.160 177.584 0.106 0.000 1.208 29 A CA 1.318 53.404 52.037 0.081 0.000 0.609 29 A CB -0.673 18.370 19.000 0.072 0.000 0.860 29 A HN 0.217 nan 8.150 nan 0.000 0.448 30 V N 0.596 120.549 119.914 0.066 0.000 2.428 30 V HA -0.289 3.831 4.120 0.000 0.000 0.255 30 V C 2.703 178.864 176.094 0.111 0.000 1.080 30 V CA 2.134 64.478 62.300 0.074 0.000 1.083 30 V CB -1.464 30.360 31.823 0.001 0.000 0.665 30 V HN 0.644 nan 8.190 nan 0.000 0.461 31 G N -0.515 108.323 108.800 0.063 0.000 2.404 31 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 31 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 31 G C 1.534 176.599 174.900 0.274 0.000 1.174 31 G CA 1.071 46.242 45.100 0.117 0.000 0.780 31 G HN 0.476 nan 8.290 nan 0.000 0.537 32 L N 0.811 122.144 121.223 0.184 0.000 2.027 32 L HA 0.065 4.405 4.340 0.000 0.000 0.206 32 L C 2.879 179.873 176.870 0.206 0.000 1.074 32 L CA 1.336 56.270 54.840 0.157 0.000 0.745 32 L CB -0.683 41.446 42.059 0.116 0.000 0.898 32 L HN 0.068 nan 8.230 nan 0.000 0.433 33 V N -0.442 119.652 119.914 0.300 0.000 2.220 33 V HA -0.375 3.745 4.120 0.000 0.000 0.250 33 V C 2.238 178.525 176.094 0.322 0.000 1.056 33 V CA 2.692 65.217 62.300 0.375 0.000 1.016 33 V CB -1.159 30.851 31.823 0.312 0.000 0.639 33 V HN 0.860 nan 8.190 nan 0.000 0.446 34 W N 0.749 122.106 121.300 0.094 0.000 2.402 34 W HA -0.053 4.607 4.660 0.000 0.000 0.286 34 W C 2.157 178.697 176.519 0.036 0.000 1.221 34 W CA 1.366 58.749 57.345 0.063 0.000 1.257 34 W CB -0.181 29.307 29.460 0.047 0.000 1.120 34 W HN 0.180 nan 8.180 nan 0.000 0.551 35 A N -0.208 122.628 122.820 0.027 0.000 2.167 35 A HA 0.001 4.321 4.320 0.000 0.000 0.214 35 A C 1.637 179.071 177.584 -0.251 0.000 1.151 35 A CA 1.600 53.423 52.037 -0.357 0.000 0.735 35 A CB -0.981 17.967 19.000 -0.085 0.000 0.802 35 A HN 0.361 nan 8.150 nan 0.000 0.467 36 T N -4.264 110.207 114.554 -0.139 0.000 3.084 36 T HA 0.199 4.549 4.350 0.000 0.000 0.270 36 T C -0.143 174.495 174.700 -0.103 0.000 1.008 36 T CA 0.220 62.222 62.100 -0.164 0.000 0.900 36 T CB -0.031 68.685 68.868 -0.253 0.000 1.084 36 T HN 0.266 nan 8.240 nan 0.000 0.538 37 D N 1.452 121.822 120.400 -0.049 0.000 2.802 37 D HA -0.141 4.499 4.640 0.000 0.000 0.229 37 D C -0.744 175.645 176.300 0.149 0.000 1.203 37 D CA 0.470 54.488 54.000 0.031 0.000 0.712 37 D CB -0.824 39.959 40.800 -0.028 0.000 0.973 37 D HN 0.511 nan 8.370 nan 0.000 0.407 38 W N 2.262 123.574 121.300 0.020 0.000 2.804 38 W HA 0.000 4.660 4.660 -0.000 0.000 0.360 38 W C 1.447 177.989 176.519 0.039 0.000 1.386 38 W CA -0.290 57.072 57.345 0.028 0.000 1.407 38 W CB -0.252 29.230 29.460 0.037 0.000 1.534 38 W HN 0.303 nan 8.180 nan 0.000 0.552 39 R N 3.101 123.889 120.500 0.481 0.000 2.132 39 R HA -0.292 4.048 4.340 0.000 0.000 0.233 39 R C 2.122 178.527 176.300 0.174 0.000 1.125 39 R CA 1.891 58.152 56.100 0.268 0.000 0.914 39 R CB -1.231 29.214 30.300 0.241 0.000 0.845 39 R HN 0.460 nan 8.270 nan 0.000 0.431 40 L N 1.305 122.600 121.223 0.120 0.000 2.034 40 L HA -0.215 4.125 4.340 0.000 0.000 0.217 40 L C 2.037 178.788 176.870 -0.200 0.000 1.077 40 L CA 1.811 56.570 54.840 -0.134 0.000 0.769 40 L CB -0.341 41.496 42.059 -0.370 0.000 0.890 40 L HN 0.322 nan 8.230 nan 0.000 0.435 41 I N -2.499 117.882 120.570 -0.316 0.000 2.385 41 I HA -0.180 3.990 4.170 0.000 0.000 0.244 41 I C 2.436 178.584 176.117 0.052 0.000 1.089 41 I CA 0.621 61.813 61.300 -0.180 0.000 1.410 41 I CB -0.585 37.242 38.000 -0.287 0.000 1.117 41 I HN 0.170 nan 8.210 nan 0.000 0.429 42 L N 1.326 122.615 121.223 0.111 0.000 2.051 42 L HA -0.277 4.063 4.340 0.000 0.000 0.214 42 L C 2.234 179.186 176.870 0.135 0.000 1.076 42 L CA 1.477 56.400 54.840 0.138 0.000 0.758 42 L CB -0.866 41.278 42.059 0.142 0.000 0.890 42 L HN 0.286 nan 8.230 nan 0.000 0.433 43 D N -0.826 119.652 120.400 0.130 0.000 2.244 43 D HA -0.285 4.355 4.640 0.000 0.000 0.197 43 D C 1.832 178.175 176.300 0.071 0.000 1.006 43 D CA 1.243 55.296 54.000 0.089 0.000 0.888 43 D CB -0.221 40.644 40.800 0.108 0.000 0.912 43 D HN 0.481 nan 8.370 nan 0.000 0.452 44 W N 0.945 122.231 121.300 -0.023 0.000 2.476 44 W HA -0.028 4.632 4.660 0.000 0.000 0.281 44 W C 0.131 176.647 176.519 -0.005 0.000 1.230 44 W CA 0.323 57.656 57.345 -0.021 0.000 1.287 44 W CB 0.209 29.650 29.460 -0.032 0.000 1.108 44 W HN -0.280 nan 8.180 nan 0.000 0.567 45 V N 3.100 123.129 119.914 0.192 0.000 2.493 45 V HA -0.114 4.006 4.120 0.000 0.000 0.292 45 V C -0.999 175.139 176.094 0.073 0.000 1.016 45 V CA -0.465 61.915 62.300 0.133 0.000 1.097 45 V CB -0.084 31.819 31.823 0.134 0.000 0.947 45 V HN -0.128 nan 8.190 nan 0.000 0.479 46 P HA -0.175 nan 4.420 nan 0.000 0.214 46 P C 0.498 177.844 177.300 0.077 0.000 1.172 46 P CA 1.493 64.617 63.100 0.041 0.000 0.925 46 P CB 0.043 31.780 31.700 0.061 0.000 0.793 47 Y N -1.077 119.216 120.300 -0.011 0.000 2.378 47 Y HA 0.300 4.850 4.550 0.000 0.000 0.351 47 Y C 1.473 177.380 175.900 0.011 0.000 1.351 47 Y CA -0.412 57.685 58.100 -0.006 0.000 1.616 47 Y CB 0.067 38.531 38.460 0.006 0.000 1.622 47 Y HN -0.141 nan 8.280 nan 0.000 0.568 48 I N 0.253 120.601 120.570 -0.370 0.000 5.740 48 I HA -0.374 3.796 4.170 0.000 0.000 0.126 48 I C -0.563 175.474 176.117 -0.133 0.000 1.816 48 I CA 0.468 61.668 61.300 -0.168 0.000 2.039 48 I CB -1.532 36.502 38.000 0.057 0.000 3.384 48 I HN 0.493 nan 8.210 nan 0.000 0.170 49 N N 1.834 120.412 118.700 -0.203 0.000 2.758 49 N HA 0.302 5.042 4.740 0.000 0.000 0.293 49 N C 1.163 176.586 175.510 -0.146 0.000 1.273 49 N CA 0.688 53.649 53.050 -0.147 0.000 1.022 49 N CB 0.728 39.112 38.487 -0.171 0.000 1.334 49 N HN 0.490 nan 8.380 nan 0.000 0.519 50 G N 0.234 108.963 108.800 -0.118 0.000 3.374 50 G HA2 -0.032 3.928 3.960 0.000 0.000 0.252 50 G HA3 -0.032 3.928 3.960 0.000 0.000 0.252 50 G C 0.462 175.365 174.900 0.006 0.000 1.326 50 G CA -0.182 44.881 45.100 -0.063 0.000 1.133 50 G HN 0.231 nan 8.290 nan 0.000 0.528 51 K N -0.320 120.091 120.400 0.019 0.000 3.012 51 K HA 0.299 4.619 4.320 0.000 0.000 0.207 51 K C 0.445 177.113 176.600 0.115 0.000 1.130 51 K CA -0.980 55.343 56.287 0.061 0.000 1.021 51 K CB 0.393 32.916 32.500 0.039 0.000 0.736 51 K HN 0.034 nan 8.250 nan 0.000 0.448 52 F N 2.263 122.191 119.950 -0.037 0.000 2.512 52 F HA -0.548 3.979 4.527 0.000 0.000 0.233 52 F C 1.776 177.556 175.800 -0.034 0.000 1.309 52 F CA 2.702 60.680 58.000 -0.035 0.000 1.832 52 F CB -1.057 37.926 39.000 -0.028 0.000 0.596 52 F HN 0.347 nan 8.300 nan 0.000 0.383 53 K N 0.000 120.536 120.400 0.227 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.352 56.287 0.108 0.000 0.000 53 K CB 0.000 32.559 32.500 0.098 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000