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 1p8v_1_B DATA FIRST_RESID 1 DATA SEQUENCE EADCGLRPLF EKKSLEDKTE RELLESYID 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 A N 0.767 123.591 122.820 0.006 0.000 2.067 2 A HA -0.065 4.255 4.320 0.000 0.000 0.219 2 A C 1.590 179.178 177.584 0.008 0.000 1.158 2 A CA 1.704 53.745 52.037 0.006 0.000 0.661 2 A CB -0.162 18.841 19.000 0.005 0.000 0.801 2 A HN 0.220 nan 8.150 nan 0.000 0.452 3 D N -1.080 119.325 120.400 0.010 0.000 2.462 3 D HA 0.132 4.772 4.640 0.000 0.000 0.221 3 D C 0.614 176.923 176.300 0.015 0.000 1.173 3 D CA 0.013 54.020 54.000 0.012 0.000 0.831 3 D CB -0.363 40.445 40.800 0.013 0.000 1.001 3 D HN 0.522 nan 8.370 nan 0.000 0.499 4 C N -0.654 118.653 119.300 0.013 0.000 2.674 4 C HA 0.423 4.883 4.460 0.000 0.000 0.405 4 C C 2.110 177.110 174.990 0.017 0.000 1.285 4 C CA 0.288 59.314 59.018 0.013 0.000 1.845 4 C CB -0.304 27.442 27.740 0.010 0.000 2.689 4 C HN 0.625 nan 8.230 nan 0.000 0.643 5 G N 1.925 110.735 108.800 0.017 0.000 2.280 5 G HA2 -0.221 3.739 3.960 0.000 0.000 0.282 5 G HA3 -0.221 3.739 3.960 0.000 0.000 0.282 5 G C -0.332 174.584 174.900 0.027 0.000 1.000 5 G CA 0.716 45.828 45.100 0.019 0.000 0.751 5 G HN 1.067 nan 8.290 nan 0.000 0.515 6 L N 0.687 121.930 121.223 0.033 0.000 2.313 6 L HA 0.446 4.786 4.340 0.000 0.000 0.273 6 L C 0.955 177.861 176.870 0.060 0.000 1.028 6 L CA -1.031 53.835 54.840 0.044 0.000 0.871 6 L CB 0.986 43.066 42.059 0.036 0.000 1.242 6 L HN 0.191 nan 8.230 nan 0.000 0.434 7 R N 5.544 126.097 120.500 0.089 0.000 2.484 7 R HA 0.086 4.426 4.340 0.000 0.000 0.293 7 R C -1.249 175.125 176.300 0.124 0.000 1.023 7 R CA -1.043 55.136 56.100 0.132 0.000 1.037 7 R CB 0.369 30.803 30.300 0.224 0.000 0.951 7 R HN 0.407 nan 8.270 nan 0.000 0.418 8 P HA -0.164 nan 4.420 nan 0.000 0.218 8 P C 0.750 178.049 177.300 -0.001 0.000 1.149 8 P CA 1.348 64.471 63.100 0.039 0.000 0.817 8 P CB 0.240 31.954 31.700 0.025 0.000 0.785 9 L N -3.303 117.913 121.223 -0.011 0.000 2.592 9 L HA 0.154 4.494 4.340 0.000 0.000 0.227 9 L C 1.528 178.066 176.870 -0.553 0.000 1.127 9 L CA 0.349 55.042 54.840 -0.246 0.000 0.884 9 L CB -0.236 41.641 42.059 -0.304 0.000 1.065 9 L HN -0.113 nan 8.230 nan 0.000 0.457 10 F N -1.006 118.946 119.950 0.004 0.000 1.948 10 F HA 0.127 4.654 4.527 0.000 0.000 0.221 10 F C 2.073 177.877 175.800 0.006 0.000 1.234 10 F CA -0.329 57.674 58.000 0.005 0.000 1.301 10 F CB -0.240 38.763 39.000 0.005 0.000 1.848 10 F HN -0.314 nan 8.300 nan 0.000 0.260 11 E N 1.209 121.552 120.200 0.239 0.000 2.086 11 E HA -0.228 4.122 4.350 0.000 0.000 0.205 11 E C 1.540 178.185 176.600 0.076 0.000 1.027 11 E CA 1.803 58.278 56.400 0.125 0.000 0.830 11 E CB -0.357 29.400 29.700 0.095 0.000 0.751 11 E HN 0.226 nan 8.360 nan 0.000 0.456 12 K N 0.311 120.749 120.400 0.063 0.000 2.585 12 K HA -0.114 4.206 4.320 0.000 0.000 0.194 12 K C 0.554 177.160 176.600 0.010 0.000 1.037 12 K CA 0.951 57.256 56.287 0.031 0.000 0.964 12 K CB -0.083 32.432 32.500 0.024 0.000 0.787 12 K HN 0.190 nan 8.250 nan 0.000 0.488 13 K N -1.740 118.664 120.400 0.007 0.000 2.788 13 K HA 0.190 4.510 4.320 0.000 0.000 0.190 13 K C -0.338 176.261 176.600 -0.002 0.000 1.143 13 K CA -0.264 56.015 56.287 -0.013 0.000 1.099 13 K CB 0.566 33.036 32.500 -0.049 0.000 0.767 13 K HN -0.169 nan 8.250 nan 0.000 0.466 14 S N 0.322 116.036 115.700 0.023 0.000 3.533 14 S HA -0.164 4.306 4.470 0.000 0.000 0.347 14 S C -0.252 174.373 174.600 0.042 0.000 1.101 14 S CA 0.676 58.896 58.200 0.033 0.000 1.009 14 S CB -1.106 62.105 63.200 0.020 0.000 0.916 14 S HN 0.393 nan 8.310 nan 0.000 0.496 15 L N 1.423 122.682 121.223 0.059 0.000 2.317 15 L HA 0.551 4.891 4.340 0.000 0.000 0.281 15 L C 0.686 177.690 176.870 0.223 0.000 1.024 15 L CA -0.048 54.843 54.840 0.085 0.000 0.810 15 L CB 1.159 43.204 42.059 -0.024 0.000 1.240 15 L HN 0.204 nan 8.230 nan 0.000 0.427 16 E N 0.798 121.118 120.200 0.200 0.000 2.267 16 E HA 0.283 4.633 4.350 0.000 0.000 0.258 16 E C -1.080 175.663 176.600 0.237 0.000 1.074 16 E CA -0.887 55.626 56.400 0.188 0.000 0.915 16 E CB 1.019 30.773 29.700 0.090 0.000 1.186 16 E HN 0.426 nan 8.360 nan 0.000 0.439 17 D N 0.633 121.059 120.400 0.044 0.000 2.253 17 D HA 0.067 4.707 4.640 0.000 0.000 0.249 17 D C 0.659 176.953 176.300 -0.011 0.000 1.049 17 D CA -0.160 53.794 54.000 -0.077 0.000 0.929 17 D CB 1.461 42.126 40.800 -0.225 0.000 1.176 17 D HN 0.265 nan 8.370 nan 0.000 0.437 18 K N -0.247 120.147 120.400 -0.010 0.000 2.103 18 K HA -0.140 4.180 4.320 0.000 0.000 0.207 18 K C 1.244 177.830 176.600 -0.022 0.000 1.048 18 K CA 1.641 57.930 56.287 0.004 0.000 0.930 18 K CB 0.187 32.690 32.500 0.006 0.000 0.716 18 K HN 0.532 nan 8.250 nan 0.000 0.444 19 T N -3.048 111.475 114.554 -0.052 0.000 3.058 19 T HA 0.078 4.428 4.350 0.000 0.000 0.278 19 T C 1.137 175.794 174.700 -0.071 0.000 0.974 19 T CA -0.055 62.011 62.100 -0.055 0.000 0.893 19 T CB 0.264 69.099 68.868 -0.055 0.000 1.138 19 T HN 0.385 nan 8.240 nan 0.000 0.529 20 E N 2.829 122.979 120.200 -0.083 0.000 2.118 20 E HA -0.258 4.092 4.350 0.000 0.000 0.195 20 E C 2.138 178.697 176.600 -0.069 0.000 0.992 20 E CA 0.908 57.258 56.400 -0.084 0.000 0.804 20 E CB -0.493 29.155 29.700 -0.087 0.000 0.741 20 E HN 0.498 nan 8.360 nan 0.000 0.458 21 R N 1.088 121.558 120.500 -0.050 0.000 2.154 21 R HA -0.229 4.111 4.340 0.000 0.000 0.248 21 R C 2.171 178.429 176.300 -0.069 0.000 1.155 21 R CA 1.858 57.932 56.100 -0.043 0.000 0.979 21 R CB -0.807 29.479 30.300 -0.024 0.000 0.869 21 R HN 0.460 nan 8.270 nan 0.000 0.452 22 E N 1.479 121.633 120.200 -0.077 0.000 2.150 22 E HA -0.118 4.232 4.350 0.000 0.000 0.193 22 E C 2.110 178.619 176.600 -0.151 0.000 0.985 22 E CA 0.681 57.025 56.400 -0.094 0.000 0.814 22 E CB 0.028 29.682 29.700 -0.076 0.000 0.752 22 E HN 0.402 nan 8.360 nan 0.000 0.466 23 L N 0.360 121.477 121.223 -0.177 0.000 2.044 23 L HA -0.151 4.189 4.340 0.000 0.000 0.205 23 L C 2.573 179.117 176.870 -0.544 0.000 1.075 23 L CA 0.744 55.409 54.840 -0.292 0.000 0.747 23 L CB -0.438 41.498 42.059 -0.204 0.000 0.903 23 L HN 0.208 nan 8.230 nan 0.000 0.435 24 L N -0.304 120.712 121.223 -0.346 0.000 2.083 24 L HA -0.178 4.162 4.340 0.000 0.000 0.209 24 L C 2.354 179.087 176.870 -0.229 0.000 1.083 24 L CA 1.185 55.858 54.840 -0.279 0.000 0.752 24 L CB -0.529 41.522 42.059 -0.014 0.000 0.899 24 L HN 0.289 nan 8.230 nan 0.000 0.433 25 E N -0.158 119.939 120.200 -0.172 0.000 2.409 25 E HA -0.145 4.205 4.350 0.000 0.000 0.198 25 E C 2.121 178.650 176.600 -0.118 0.000 1.024 25 E CA 1.130 57.471 56.400 -0.099 0.000 0.861 25 E CB 0.035 29.692 29.700 -0.072 0.000 0.788 25 E HN 0.535 nan 8.360 nan 0.000 0.521 26 S N -0.680 114.874 115.700 -0.244 0.000 2.528 26 S HA -0.037 4.433 4.470 0.000 0.000 0.219 26 S C 1.555 176.114 174.600 -0.068 0.000 0.985 26 S CA -0.025 58.068 58.200 -0.178 0.000 0.914 26 S CB -0.349 62.712 63.200 -0.231 0.000 0.776 26 S HN 0.359 nan 8.310 nan 0.000 0.526 27 Y N 0.972 121.269 120.300 -0.005 0.000 2.616 27 Y HA 0.253 4.804 4.550 0.000 0.000 0.296 27 Y C 1.618 177.516 175.900 -0.003 0.000 1.154 27 Y CA 0.201 58.298 58.100 -0.005 0.000 1.325 27 Y CB -0.216 38.242 38.460 -0.004 0.000 1.007 27 Y HN 0.341 nan 8.280 nan 0.000 0.542 28 I N -1.516 119.130 120.570 0.126 0.000 4.181 28 I HA 0.060 4.230 4.170 0.000 0.000 0.331 28 I C -0.242 175.902 176.117 0.044 0.000 1.312 28 I CA 0.065 61.410 61.300 0.075 0.000 1.146 28 I CB 0.246 38.278 38.000 0.053 0.000 1.074 28 I HN -0.040 nan 8.210 nan 0.000 0.402 29 D N 0.000 120.419 120.400 0.032 0.000 0.000 29 D HA 0.000 4.640 4.640 0.000 0.000 0.000 29 D CA 0.000 54.010 54.000 0.017 0.000 0.000 29 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 29 D HN 0.000 nan 8.370 nan 0.000 0.000