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 3fm7_1_D DATA FIRST_RESID 109 DATA SEQUENCE NLSVYNVQAT NIPPKETLVY TKQTQTT 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 109 N HA 0.000 nan 4.740 nan 0.000 0.220 109 N C 0.000 175.507 175.510 -0.004 0.000 1.280 109 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 109 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 110 L N 1.347 122.569 121.223 -0.001 0.000 2.354 110 L HA 0.786 5.126 4.340 -0.000 0.000 0.264 110 L C 0.057 176.935 176.870 0.013 0.000 1.008 110 L CA -0.502 54.338 54.840 -0.000 0.000 0.819 110 L CB 2.093 44.149 42.059 -0.004 0.000 1.339 110 L HN 0.291 nan 8.230 nan 0.000 0.420 111 S N -1.034 114.681 115.700 0.026 0.000 2.705 111 S HA 0.787 5.257 4.470 -0.000 0.000 0.280 111 S C -0.399 174.244 174.600 0.072 0.000 1.174 111 S CA -0.982 57.245 58.200 0.044 0.000 0.823 111 S CB 0.989 64.219 63.200 0.049 0.000 1.162 111 S HN 0.283 nan 8.310 nan 0.000 0.487 112 V N 0.759 120.719 119.914 0.076 0.000 3.672 112 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 112 V C -0.155 176.059 176.094 0.200 0.000 1.123 112 V CA 0.445 62.803 62.300 0.097 0.000 1.210 112 V CB -0.376 31.480 31.823 0.056 0.000 1.089 112 V HN 0.891 nan 8.190 nan 0.000 0.491 113 Y N -0.428 119.872 120.300 0.000 0.000 2.750 113 Y HA 0.265 4.815 4.550 -0.000 0.000 0.335 113 Y C 0.019 175.919 175.900 0.000 0.000 1.252 113 Y CA -1.076 57.024 58.100 0.000 0.000 1.064 113 Y CB 1.371 39.831 38.460 0.000 0.000 1.321 113 Y HN 0.741 nan 8.280 nan 0.000 0.451 114 N N 1.296 119.756 118.700 -0.401 0.000 2.479 114 N HA 0.262 5.002 4.740 -0.000 0.000 0.257 114 N C -0.623 174.837 175.510 -0.084 0.000 1.232 114 N CA -0.116 52.753 53.050 -0.302 0.000 0.920 114 N CB 0.791 39.026 38.487 -0.421 0.000 1.105 114 N HN 0.435 nan 8.380 nan 0.000 0.444 115 V N 2.204 122.077 119.914 -0.067 0.000 3.332 115 V HA -0.075 4.045 4.120 -0.000 0.000 0.305 115 V C 0.350 176.433 176.094 -0.019 0.000 1.114 115 V CA 0.469 62.753 62.300 -0.028 0.000 1.194 115 V CB 0.517 32.324 31.823 -0.028 0.000 1.027 115 V HN 0.717 nan 8.190 nan 0.000 0.492 116 Q N 1.216 121.014 119.800 -0.003 0.000 2.771 116 Q HA 0.602 4.942 4.340 -0.000 0.000 0.247 116 Q C -0.597 175.403 176.000 -0.000 0.000 0.986 116 Q CA -0.166 55.638 55.803 0.001 0.000 0.713 116 Q CB 1.644 30.391 28.738 0.014 0.000 1.241 116 Q HN 0.938 nan 8.270 nan 0.000 0.488 117 A N 1.755 124.572 122.820 -0.005 0.000 2.276 117 A HA 0.796 5.116 4.320 -0.000 0.000 0.316 117 A C -0.123 177.459 177.584 -0.003 0.000 1.229 117 A CA -0.430 51.604 52.037 -0.005 0.000 0.851 117 A CB 0.759 19.754 19.000 -0.008 0.000 1.165 117 A HN 0.473 nan 8.150 nan 0.000 0.513 118 T N 0.553 115.106 114.554 -0.002 0.000 3.032 118 T HA 0.659 5.009 4.350 -0.000 0.000 0.312 118 T C -1.286 173.414 174.700 -0.001 0.000 1.078 118 T CA -0.939 61.161 62.100 -0.001 0.000 1.028 118 T CB 1.409 70.277 68.868 0.000 0.000 1.091 118 T HN 0.925 nan 8.240 nan 0.000 0.457 119 N N 2.951 121.650 118.700 -0.001 0.000 2.287 119 N HA 0.344 5.084 4.740 -0.000 0.000 0.289 119 N C -0.879 174.631 175.510 -0.001 0.000 1.066 119 N CA -1.119 51.931 53.050 -0.001 0.000 0.841 119 N CB 1.860 40.346 38.487 -0.002 0.000 1.599 119 N HN 0.854 nan 8.380 nan 0.000 0.476 120 I N -0.147 120.422 120.570 -0.001 0.000 2.361 120 I HA 0.350 4.519 4.170 -0.000 0.000 0.282 120 I C -2.261 173.855 176.117 -0.001 0.000 1.075 120 I CA -1.876 59.423 61.300 -0.001 0.000 1.205 120 I CB 0.227 38.226 38.000 -0.001 0.000 1.406 120 I HN 0.138 nan 8.210 nan 0.000 0.481 121 P HA 0.145 nan 4.420 nan 0.000 0.262 121 P C -2.053 175.246 177.300 -0.002 0.000 1.182 121 P CA -0.314 62.785 63.100 -0.001 0.000 0.761 121 P CB -0.033 31.666 31.700 -0.001 0.000 0.795 122 P HA -0.090 nan 4.420 nan 0.000 0.304 122 P C 0.710 178.008 177.300 -0.003 0.000 1.332 122 P CA 0.666 63.764 63.100 -0.003 0.000 0.807 122 P CB 0.322 32.021 31.700 -0.002 0.000 1.545 123 K N -3.544 116.853 120.400 -0.004 0.000 3.074 123 K HA 0.075 4.395 4.320 -0.000 0.000 0.199 123 K C -0.653 175.942 176.600 -0.007 0.000 2.101 123 K CA 0.294 56.578 56.287 -0.005 0.000 1.479 123 K CB -0.488 32.008 32.500 -0.007 0.000 2.392 123 K HN 0.212 nan 8.250 nan 0.000 0.591 124 E N 3.096 123.290 120.200 -0.010 0.000 5.041 124 E HA -0.107 4.242 4.350 -0.000 0.000 0.185 124 E C -0.582 176.006 176.600 -0.020 0.000 1.775 124 E CA 1.340 57.732 56.400 -0.013 0.000 1.128 124 E CB -1.639 28.056 29.700 -0.008 0.000 1.025 124 E HN 0.653 nan 8.360 nan 0.000 0.332 125 T N 0.024 114.561 114.554 -0.028 0.000 2.785 125 T HA 0.165 4.515 4.350 -0.000 0.000 0.341 125 T C 1.391 176.055 174.700 -0.060 0.000 1.093 125 T CA -0.455 61.619 62.100 -0.044 0.000 1.103 125 T CB 0.869 69.708 68.868 -0.050 0.000 1.011 125 T HN 0.376 nan 8.240 nan 0.000 0.549 126 L N 0.876 122.042 121.223 -0.095 0.000 2.439 126 L HA 0.682 5.022 4.340 -0.000 0.000 0.259 126 L C -0.082 176.657 176.870 -0.218 0.000 1.129 126 L CA -0.973 53.781 54.840 -0.143 0.000 0.803 126 L CB 1.387 43.333 42.059 -0.189 0.000 1.161 126 L HN 0.774 nan 8.230 nan 0.000 0.462 127 V N -1.406 118.359 119.914 -0.249 0.000 2.924 127 V HA 0.428 4.548 4.120 -0.000 0.000 0.300 127 V C -1.573 174.451 176.094 -0.116 0.000 1.227 127 V CA -1.033 61.123 62.300 -0.240 0.000 0.954 127 V CB 1.375 33.146 31.823 -0.087 0.000 1.055 127 V HN 0.439 nan 8.190 nan 0.000 0.429 128 Y N 0.845 121.145 120.300 -0.000 0.000 2.487 128 Y HA 0.855 5.405 4.550 -0.000 0.000 0.337 128 Y C 0.867 176.767 175.900 -0.000 0.000 1.076 128 Y CA -1.181 56.919 58.100 -0.000 0.000 1.115 128 Y CB 2.062 40.522 38.460 -0.000 0.000 1.235 128 Y HN 0.794 nan 8.280 nan 0.000 0.468 129 T N 3.360 118.019 114.554 0.174 0.000 2.929 129 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 129 T C -0.568 174.175 174.700 0.072 0.000 1.014 129 T CA -1.045 61.110 62.100 0.091 0.000 1.051 129 T CB 1.132 70.035 68.868 0.058 0.000 1.028 129 T HN 0.254 nan 8.240 nan 0.000 0.485 130 K N 1.635 122.065 120.400 0.049 0.000 2.527 130 K HA 0.455 4.775 4.320 -0.000 0.000 0.260 130 K C -1.109 175.505 176.600 0.023 0.000 0.937 130 K CA -0.737 55.572 56.287 0.036 0.000 0.826 130 K CB 3.058 35.585 32.500 0.044 0.000 1.359 130 K HN 0.660 nan 8.250 nan 0.000 0.434 131 Q N 0.871 120.680 119.800 0.015 0.000 2.331 131 Q HA 0.555 4.895 4.340 -0.000 0.000 0.272 131 Q C -1.597 174.408 176.000 0.008 0.000 1.062 131 Q CA -0.521 55.289 55.803 0.010 0.000 0.806 131 Q CB 2.129 30.871 28.738 0.007 0.000 1.312 131 Q HN 0.742 nan 8.270 nan 0.000 0.431 132 T N 0.600 115.158 114.554 0.007 0.000 3.172 132 T HA 0.450 4.800 4.350 -0.000 0.000 0.320 132 T C -1.162 173.541 174.700 0.005 0.000 1.085 132 T CA -0.823 61.281 62.100 0.006 0.000 1.052 132 T CB 1.783 70.656 68.868 0.008 0.000 1.107 132 T HN 0.484 nan 8.240 nan 0.000 0.458 133 Q N 2.092 121.894 119.800 0.004 0.000 2.353 133 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 133 Q C 0.041 176.043 176.000 0.003 0.000 1.045 133 Q CA -0.436 55.369 55.803 0.003 0.000 0.811 133 Q CB 1.904 30.644 28.738 0.002 0.000 1.305 133 Q HN 0.957 nan 8.270 nan 0.000 0.447 134 T N 0.118 114.673 114.554 0.003 0.000 2.788 134 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 134 T C 0.145 174.846 174.700 0.002 0.000 0.984 134 T CA -0.448 61.653 62.100 0.002 0.000 0.972 134 T CB 0.947 69.817 68.868 0.002 0.000 1.039 134 T HN 0.581 nan 8.240 nan 0.000 0.530 135 T N 0.000 114.555 114.554 0.002 0.000 3.816 135 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 135 T CA 0.000 62.101 62.100 0.001 0.000 1.349 135 T CB 0.000 68.869 68.868 0.001 0.000 0.612 135 T HN 0.000 nan 8.240 nan 0.000 0.658