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 3c66_1_D DATA FIRST_RESID 80 DATA SEQUENCE DLEVIISLGP DPTRLDAKLL DSY 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 80 D HA 0.000 nan 4.640 nan 0.000 0.175 80 D C 0.000 176.297 176.300 -0.005 0.000 2.045 80 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 80 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 81 L N 0.417 121.637 121.223 -0.006 0.000 2.322 81 L HA 0.706 5.046 4.340 0.000 0.000 0.252 81 L C -0.003 176.862 176.870 -0.008 0.000 1.055 81 L CA -1.159 53.677 54.840 -0.007 0.000 0.849 81 L CB 1.314 43.369 42.059 -0.006 0.000 1.446 81 L HN -0.048 nan 8.230 nan 0.000 0.416 82 E N 0.087 120.282 120.200 -0.010 0.000 2.200 82 E HA 0.619 4.969 4.350 0.000 0.000 0.283 82 E C -1.392 175.200 176.600 -0.013 0.000 1.015 82 E CA -0.158 56.234 56.400 -0.012 0.000 0.819 82 E CB 1.498 31.190 29.700 -0.013 0.000 1.081 82 E HN 0.326 nan 8.360 nan 0.000 0.397 83 V N 5.109 125.014 119.914 -0.015 0.000 2.588 83 V HA 0.389 4.509 4.120 0.000 0.000 0.304 83 V C -0.762 175.319 176.094 -0.021 0.000 1.042 83 V CA -0.905 61.385 62.300 -0.015 0.000 0.877 83 V CB 1.578 33.394 31.823 -0.012 0.000 0.996 83 V HN 0.554 nan 8.190 nan 0.000 0.425 84 I N 5.962 126.518 120.570 -0.023 0.000 2.355 84 I HA 0.393 4.563 4.170 0.000 0.000 0.288 84 I C 0.796 176.896 176.117 -0.030 0.000 0.999 84 I CA -0.107 61.173 61.300 -0.032 0.000 1.163 84 I CB 1.424 39.403 38.000 -0.034 0.000 1.316 84 I HN 0.756 nan 8.210 nan 0.000 0.454 85 I N 2.504 123.053 120.570 -0.036 0.000 3.854 85 I HA 0.238 4.408 4.170 0.000 0.000 0.312 85 I C 0.658 176.755 176.117 -0.033 0.000 1.273 85 I CA 0.150 61.435 61.300 -0.025 0.000 1.298 85 I CB 0.470 38.460 38.000 -0.016 0.000 1.071 85 I HN 0.498 nan 8.210 nan 0.000 0.428 86 S N 1.341 116.997 115.700 -0.074 0.000 2.618 86 S HA 0.480 4.950 4.470 0.000 0.000 0.277 86 S C 0.202 174.695 174.600 -0.178 0.000 1.138 86 S CA -0.781 57.347 58.200 -0.120 0.000 0.844 86 S CB 1.600 64.683 63.200 -0.195 0.000 1.127 86 S HN 0.369 nan 8.310 nan 0.000 0.474 87 L N -0.337 120.771 121.223 -0.192 0.000 2.612 87 L HA 0.506 4.846 4.340 0.000 0.000 0.230 87 L C 0.879 177.530 176.870 -0.365 0.000 1.140 87 L CA -0.358 54.376 54.840 -0.176 0.000 0.896 87 L CB -1.235 40.803 42.059 -0.035 0.000 1.065 87 L HN 0.730 nan 8.230 nan 0.000 0.447 88 G N 1.014 109.328 108.800 -0.810 0.000 2.651 88 G HA2 0.300 4.260 3.960 0.000 0.000 0.260 88 G HA3 0.300 4.260 3.960 0.000 0.000 0.260 88 G C -1.747 172.917 174.900 -0.394 0.000 1.216 88 G CA -0.703 43.744 45.100 -1.089 0.000 0.913 88 G HN 0.098 nan 8.290 nan 0.000 0.535 89 P HA 0.009 nan 4.420 nan 0.000 0.219 89 P C 0.281 177.532 177.300 -0.081 0.000 1.150 89 P CA 0.802 63.853 63.100 -0.082 0.000 0.814 89 P CB 0.386 32.082 31.700 -0.006 0.000 0.787 90 D N -0.488 119.855 120.400 -0.096 0.000 2.412 90 D HA 0.103 4.743 4.640 0.000 0.000 0.224 90 D C -1.594 174.636 176.300 -0.116 0.000 1.093 90 D CA -2.309 51.644 54.000 -0.077 0.000 0.850 90 D CB 1.338 42.113 40.800 -0.042 0.000 1.046 90 D HN 0.033 nan 8.370 nan 0.000 0.507 91 P HA -0.083 nan 4.420 nan 0.000 0.223 91 P C 1.098 178.351 177.300 -0.078 0.000 1.151 91 P CA 0.859 63.895 63.100 -0.106 0.000 0.787 91 P CB 0.050 31.704 31.700 -0.077 0.000 0.788 92 T N -3.839 110.681 114.554 -0.056 0.000 3.100 92 T HA 0.131 4.481 4.350 0.000 0.000 0.253 92 T C 0.916 175.597 174.700 -0.031 0.000 1.118 92 T CA -0.055 62.023 62.100 -0.037 0.000 1.058 92 T CB -0.220 68.633 68.868 -0.025 0.000 0.953 92 T HN 0.046 nan 8.240 nan 0.000 0.515 93 R N 0.689 121.163 120.500 -0.043 0.000 2.494 93 R HA 0.651 4.991 4.340 0.000 0.000 0.305 93 R C -1.403 174.883 176.300 -0.023 0.000 0.959 93 R CA -0.721 55.366 56.100 -0.021 0.000 0.864 93 R CB 2.075 32.371 30.300 -0.006 0.000 1.159 93 R HN 0.238 nan 8.270 nan 0.000 0.446 94 L N 2.969 124.208 121.223 0.026 0.000 2.377 94 L HA 0.380 4.720 4.340 0.000 0.000 0.270 94 L C -1.371 175.574 176.870 0.124 0.000 0.991 94 L CA -0.675 54.218 54.840 0.088 0.000 0.851 94 L CB 1.573 43.673 42.059 0.068 0.000 1.218 94 L HN 0.550 nan 8.230 nan 0.000 0.420 95 D N 3.214 123.737 120.400 0.206 0.000 2.233 95 D HA 0.423 5.063 4.640 0.000 0.000 0.240 95 D C 0.717 177.069 176.300 0.087 0.000 1.074 95 D CA 0.109 54.187 54.000 0.130 0.000 0.838 95 D CB 2.357 43.235 40.800 0.130 0.000 1.124 95 D HN 0.624 nan 8.370 nan 0.000 0.475 96 A N 4.802 127.646 122.820 0.040 0.000 1.873 96 A HA -0.186 4.134 4.320 0.000 0.000 0.215 96 A C 1.821 179.381 177.584 -0.040 0.000 1.186 96 A CA 1.622 53.664 52.037 0.009 0.000 0.616 96 A CB -0.504 18.502 19.000 0.009 0.000 0.823 96 A HN 0.725 nan 8.150 nan 0.000 0.442 97 K N -0.120 120.255 120.400 -0.041 0.000 2.286 97 K HA -0.076 4.245 4.320 0.000 0.000 0.203 97 K C 0.970 177.493 176.600 -0.127 0.000 1.045 97 K CA 1.675 57.924 56.287 -0.064 0.000 0.935 97 K CB -0.455 32.020 32.500 -0.042 0.000 0.737 97 K HN 0.484 nan 8.250 nan 0.000 0.460 98 L N 0.806 121.905 121.223 -0.206 0.000 2.728 98 L HA 0.187 4.527 4.340 0.000 0.000 0.238 98 L C 1.870 178.268 176.870 -0.787 0.000 1.143 98 L CA -0.360 54.218 54.840 -0.438 0.000 0.937 98 L CB -0.010 41.781 42.059 -0.447 0.000 1.225 98 L HN 0.121 nan 8.230 nan 0.000 0.507 99 L N 1.365 122.336 121.223 -0.420 0.000 1.990 99 L HA -0.249 4.091 4.340 0.000 0.000 0.213 99 L C 2.219 178.971 176.870 -0.198 0.000 1.072 99 L CA 2.350 57.041 54.840 -0.248 0.000 0.755 99 L CB -0.146 41.888 42.059 -0.041 0.000 0.889 99 L HN 0.552 nan 8.230 nan 0.000 0.432 100 D N -1.837 118.466 120.400 -0.162 0.000 2.234 100 D HA -0.112 4.528 4.640 0.000 0.000 0.205 100 D C 1.941 178.181 176.300 -0.101 0.000 0.962 100 D CA 1.047 54.996 54.000 -0.086 0.000 0.855 100 D CB -0.349 40.415 40.800 -0.060 0.000 0.951 100 D HN 0.201 nan 8.370 nan 0.000 0.500 101 S N 0.122 115.697 115.700 -0.210 0.000 2.353 101 S HA -0.141 4.330 4.470 0.000 0.000 0.222 101 S C 0.582 175.151 174.600 -0.052 0.000 1.035 101 S CA 0.621 58.724 58.200 -0.163 0.000 1.025 101 S CB -0.758 62.297 63.200 -0.241 0.000 0.902 101 S HN 0.222 nan 8.310 nan 0.000 0.440 102 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 102 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 102 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 102 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 102 Y HN 0.000 nan 8.280 nan 0.000 0.758