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 2nud_1_D DATA FIRST_RESID 150 DATA SEQUENCE KFGDWDENNP SSADGYTHIF NKV 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 150 K HA 0.000 nan 4.320 nan 0.000 0.191 150 K C 0.000 176.558 176.600 -0.071 0.000 0.988 150 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 150 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 151 F N -0.608 119.411 119.950 0.114 0.000 2.698 151 F HA 0.126 4.653 4.527 0.000 0.000 0.295 151 F C 1.744 177.719 175.800 0.291 0.000 1.124 151 F CA 0.197 58.297 58.000 0.166 0.000 1.426 151 F CB 1.250 40.313 39.000 0.105 0.000 1.120 151 F HN 0.595 nan 8.300 nan 0.000 0.583 152 G N -1.562 107.441 108.800 0.337 0.000 4.008 152 G HA2 0.034 3.994 3.960 -0.000 0.000 0.278 152 G HA3 0.034 3.994 3.960 -0.000 0.000 0.278 152 G C 0.259 174.982 174.900 -0.295 0.000 1.021 152 G CA -0.175 44.998 45.100 0.121 0.000 0.833 152 G HN 0.036 nan 8.290 nan 0.000 0.454 153 D N 0.821 121.150 120.400 -0.118 0.000 2.328 153 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 153 D C 1.925 178.128 176.300 -0.161 0.000 1.072 153 D CA -0.352 53.546 54.000 -0.170 0.000 0.850 153 D CB -0.049 40.717 40.800 -0.057 0.000 0.922 153 D HN 0.727 nan 8.370 nan 0.000 0.516 154 W N 1.913 123.225 121.300 0.020 0.000 2.519 154 W HA -0.051 4.609 4.660 -0.000 0.000 0.266 154 W C 0.144 176.669 176.519 0.010 0.000 1.253 154 W CA 0.360 57.714 57.345 0.014 0.000 1.274 154 W CB -0.541 28.933 29.460 0.023 0.000 1.114 154 W HN -0.075 nan 8.180 nan 0.000 0.596 155 D N 1.868 121.859 120.400 -0.683 0.000 3.071 155 D HA -0.008 4.632 4.640 -0.000 0.000 0.259 155 D C -0.015 176.117 176.300 -0.281 0.000 1.331 155 D CA -0.349 53.368 54.000 -0.471 0.000 0.861 155 D CB -0.933 39.316 40.800 -0.919 0.000 1.059 155 D HN 0.369 nan 8.370 nan 0.000 0.486 156 E N 0.696 120.801 120.200 -0.159 0.000 2.415 156 E HA -0.005 4.345 4.350 -0.000 0.000 0.260 156 E C -0.163 176.396 176.600 -0.068 0.000 1.016 156 E CA -0.545 55.792 56.400 -0.105 0.000 0.924 156 E CB 0.008 29.674 29.700 -0.056 0.000 0.961 156 E HN -0.028 nan 8.360 nan 0.000 0.459 157 N N 2.000 120.659 118.700 -0.068 0.000 2.667 157 N HA -0.220 4.520 4.740 -0.000 0.000 0.263 157 N C -1.354 174.136 175.510 -0.033 0.000 1.038 157 N CA 0.954 53.979 53.050 -0.043 0.000 0.749 157 N CB -1.111 37.361 38.487 -0.026 0.000 0.892 157 N HN 0.685 nan 8.380 nan 0.000 0.546 158 N N 1.073 119.745 118.700 -0.047 0.000 2.424 158 N HA 0.344 5.084 4.740 -0.000 0.000 0.271 158 N C -1.101 174.399 175.510 -0.016 0.000 0.985 158 N CA -1.876 51.159 53.050 -0.025 0.000 0.921 158 N CB 1.176 39.643 38.487 -0.032 0.000 1.149 158 N HN -0.023 nan 8.380 nan 0.000 0.492 159 P HA -0.097 nan 4.420 nan 0.000 0.222 159 P C 0.157 177.462 177.300 0.009 0.000 1.147 159 P CA 0.939 64.042 63.100 0.004 0.000 0.790 159 P CB 0.200 31.905 31.700 0.009 0.000 0.780 160 S N -2.366 113.341 115.700 0.011 0.000 2.572 160 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 160 S C 0.807 175.413 174.600 0.010 0.000 0.963 160 S CA -0.497 57.713 58.200 0.017 0.000 0.939 160 S CB -0.685 62.530 63.200 0.026 0.000 0.804 160 S HN -0.082 nan 8.310 nan 0.000 0.480 161 S N 2.488 118.183 115.700 -0.009 0.000 2.553 161 S HA 0.383 4.853 4.470 -0.000 0.000 0.293 161 S C 0.737 175.327 174.600 -0.017 0.000 1.296 161 S CA 0.168 58.349 58.200 -0.032 0.000 1.046 161 S CB 0.154 63.318 63.200 -0.060 0.000 0.810 161 S HN 0.811 nan 8.310 nan 0.000 0.505 162 A N 2.867 125.669 122.820 -0.029 0.000 2.322 162 A HA 0.386 4.706 4.320 -0.000 0.000 0.269 162 A C 0.094 177.656 177.584 -0.036 0.000 1.094 162 A CA -0.736 51.267 52.037 -0.058 0.000 0.807 162 A CB 0.211 19.161 19.000 -0.083 0.000 1.047 162 A HN 0.757 nan 8.150 nan 0.000 0.487 163 D N 0.961 121.340 120.400 -0.034 0.000 2.339 163 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 163 D C 0.720 177.090 176.300 0.117 0.000 1.115 163 D CA 0.489 54.556 54.000 0.111 0.000 0.917 163 D CB 0.997 41.979 40.800 0.303 0.000 1.192 163 D HN 0.612 nan 8.370 nan 0.000 0.428 164 G N 1.433 110.365 108.800 0.220 0.000 3.316 164 G HA2 0.364 4.324 3.960 -0.000 0.000 0.255 164 G HA3 0.364 4.324 3.960 -0.000 0.000 0.255 164 G C -0.607 174.494 174.900 0.335 0.000 0.880 164 G CA 0.060 45.283 45.100 0.205 0.000 1.956 164 G HN 0.441 nan 8.290 nan 0.000 0.634 165 Y N -2.930 117.493 120.300 0.205 0.000 2.779 165 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 165 Y C -0.211 175.811 175.900 0.203 0.000 1.252 165 Y CA -1.595 56.579 58.100 0.124 0.000 1.072 165 Y CB 0.257 38.721 38.460 0.005 0.000 1.343 165 Y HN -0.061 nan 8.280 nan 0.000 0.450 166 T N 2.446 117.134 114.554 0.223 0.000 2.799 166 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 166 T C -0.990 173.697 174.700 -0.021 0.000 0.947 166 T CA 0.335 62.515 62.100 0.132 0.000 1.141 166 T CB -0.562 68.373 68.868 0.111 0.000 0.891 166 T HN 0.539 nan 8.240 nan 0.000 0.533 167 H N 1.473 120.463 119.070 -0.133 0.000 2.573 167 H HA 0.632 5.188 4.556 0.000 0.000 0.351 167 H C -0.403 174.735 175.328 -0.316 0.000 1.163 167 H CA -0.913 54.965 56.048 -0.283 0.000 1.205 167 H CB 0.857 30.399 29.762 -0.367 0.000 1.605 167 H HN 0.370 nan 8.280 nan 0.000 0.525 168 I N 2.301 122.622 120.570 -0.415 0.000 2.493 168 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 168 I C -0.905 174.811 176.117 -0.668 0.000 0.998 168 I CA -0.267 60.837 61.300 -0.326 0.000 1.137 168 I CB 0.773 38.681 38.000 -0.154 0.000 1.310 168 I HN 0.373 nan 8.210 nan 0.000 0.445 169 F N 2.705 122.678 119.950 0.039 0.000 2.599 169 F HA 0.463 4.990 4.527 0.000 0.000 0.311 169 F C 0.154 175.966 175.800 0.020 0.000 1.076 169 F CA -1.087 56.930 58.000 0.029 0.000 0.937 169 F CB 1.148 40.160 39.000 0.021 0.000 1.282 169 F HN 0.279 nan 8.300 nan 0.000 0.460 170 N N 1.651 120.477 118.700 0.209 0.000 2.513 170 N HA 0.102 4.842 4.740 -0.000 0.000 0.268 170 N C -0.500 175.078 175.510 0.112 0.000 1.180 170 N CA -0.219 52.903 53.050 0.120 0.000 0.948 170 N CB 0.775 39.314 38.487 0.087 0.000 1.083 170 N HN 0.501 nan 8.380 nan 0.000 0.455 171 K N 1.083 121.529 120.400 0.076 0.000 2.451 171 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 171 K C 0.229 176.852 176.600 0.038 0.000 1.020 171 K CA -0.203 56.117 56.287 0.054 0.000 1.008 171 K CB 0.536 33.059 32.500 0.039 0.000 0.917 171 K HN 0.219 nan 8.250 nan 0.000 0.478 172 V N 0.000 119.928 119.914 0.023 0.000 2.409 172 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 172 V CA 0.000 62.306 62.300 0.010 0.000 1.235 172 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556