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 2k05_1_B DATA FIRST_RESID 101 DATA SEQUENCE MEGISIXTSD NXTEEMGSGD XDSMKEPAFR EENANFNK 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 101 M HA 0.000 4.485 4.480 0.009 0.000 0.227 101 M C 0.000 176.304 176.300 0.007 0.000 1.140 101 M CA 0.000 55.305 55.300 0.008 0.000 0.988 101 M CB 0.000 32.606 32.600 0.010 0.000 1.302 102 E N -0.242 119.962 120.200 0.006 0.000 2.106 102 E HA -0.094 4.259 4.350 0.005 0.000 0.192 102 E C 0.474 177.077 176.600 0.005 0.000 0.984 102 E CA 0.698 57.101 56.400 0.005 0.000 0.806 102 E CB 0.394 30.097 29.700 0.005 0.000 0.750 102 E HN 0.124 8.488 8.360 0.007 0.000 0.458 103 G N -0.827 107.977 108.800 0.006 0.000 2.800 103 G HA2 0.115 4.077 3.960 0.005 0.000 0.340 103 G HA3 0.115 4.078 3.960 0.005 0.000 0.340 103 G C -1.228 173.676 174.900 0.006 0.000 1.089 103 G CA -0.385 44.719 45.100 0.005 0.000 1.144 103 G HN 0.111 8.391 8.290 0.006 0.013 0.461 104 I N 1.990 122.563 120.570 0.005 0.000 4.032 104 I HA 0.002 4.176 4.170 0.006 0.000 0.313 104 I C 0.661 176.780 176.117 0.005 0.000 1.272 104 I CA 0.370 61.674 61.300 0.005 0.000 1.307 104 I CB 0.677 38.680 38.000 0.005 0.000 1.155 104 I HN 0.268 8.480 8.210 0.005 0.000 0.431 105 S N 1.681 117.384 115.700 0.004 0.000 2.572 105 S HA -0.037 4.435 4.470 0.003 0.000 0.279 105 S C 0.095 174.697 174.600 0.004 0.000 1.341 105 S CA 0.745 58.947 58.200 0.004 0.000 1.043 105 S CB 0.635 63.837 63.200 0.003 0.000 0.887 105 S HN -0.212 8.100 8.310 0.004 0.000 0.516 109 S N 1.948 117.649 115.700 0.002 0.000 2.710 109 S HA 0.051 4.522 4.470 0.002 0.000 0.224 109 S C -0.479 174.122 174.600 0.002 0.000 0.948 109 S CA 0.186 58.387 58.200 0.002 0.000 0.949 109 S CB 0.096 63.297 63.200 0.002 0.000 0.778 109 S HN 0.066 8.378 8.310 0.002 0.000 0.498 110 D N 0.631 121.031 120.400 0.002 0.000 2.423 110 D HA 0.117 4.758 4.640 0.001 0.000 0.255 110 D C -0.505 175.795 176.300 0.001 0.000 1.174 110 D CA 0.268 54.269 54.000 0.001 0.000 1.008 110 D CB 0.644 41.445 40.800 0.001 0.000 1.101 110 D HN -0.321 7.916 8.370 0.002 0.134 0.516 114 E N 5.042 125.242 120.200 0.001 0.000 2.469 114 E HA 0.346 4.696 4.350 0.000 0.000 0.237 114 E C -0.995 175.605 176.600 0.001 0.000 0.840 114 E CA -0.814 55.587 56.400 0.000 0.000 0.894 114 E CB 1.861 31.561 29.700 0.000 0.000 1.681 114 E HN 0.448 8.809 8.360 0.001 0.000 0.401 115 E N -0.071 120.129 120.200 0.000 0.000 2.267 115 E HA 0.113 4.464 4.350 0.001 0.000 0.241 115 E C -0.788 175.812 176.600 0.001 0.000 0.950 115 E CA -0.556 55.844 56.400 0.001 0.000 0.776 115 E CB -1.232 28.468 29.700 0.000 0.000 1.207 115 E HN 0.335 8.695 8.360 0.000 0.000 0.436 116 M N 3.044 122.645 119.600 0.001 0.000 2.248 116 M HA -0.114 4.367 4.480 0.001 0.000 0.343 116 M C 1.084 177.385 176.300 0.001 0.000 1.243 116 M CA 0.540 55.841 55.300 0.001 0.000 1.025 116 M CB 0.205 32.806 32.600 0.001 0.000 1.759 116 M HN 0.180 8.470 8.290 0.001 0.000 0.452 117 G N 3.061 111.862 108.800 0.001 0.000 2.828 117 G HA2 0.196 4.156 3.960 0.001 0.000 0.244 117 G HA3 0.196 4.156 3.960 0.001 0.000 0.244 117 G C -1.665 173.236 174.900 0.002 0.000 1.365 117 G CA -0.647 44.454 45.100 0.001 0.000 1.041 117 G HN 0.456 8.747 8.290 0.001 0.000 0.560 118 S N -0.696 115.005 115.700 0.002 0.000 2.998 118 S HA 0.001 4.472 4.470 0.002 0.000 0.321 118 S C 0.150 174.751 174.600 0.002 0.000 1.171 118 S CA -0.698 57.504 58.200 0.002 0.000 0.882 118 S CB 0.722 63.923 63.200 0.002 0.000 1.301 118 S HN 0.014 8.325 8.310 0.002 0.000 0.629 119 G N 0.768 109.570 108.800 0.003 0.000 2.340 119 G HA2 -0.009 3.953 3.960 0.003 0.000 0.245 119 G HA3 -0.009 3.953 3.960 0.003 0.000 0.245 119 G C -1.554 173.347 174.900 0.002 0.000 1.294 119 G CA 0.033 45.134 45.100 0.003 0.000 0.896 119 G HN -0.071 8.221 8.290 0.003 0.000 0.522 123 S N 0.278 115.981 115.700 0.005 0.000 3.127 123 S HA -0.232 4.241 4.470 0.005 0.000 0.281 123 S C -1.000 173.604 174.600 0.006 0.000 1.293 123 S CA 1.273 59.477 58.200 0.005 0.000 1.156 123 S CB -0.058 63.145 63.200 0.004 0.000 1.389 123 S HN 0.006 8.319 8.310 0.005 0.000 0.672 124 M N -0.406 119.198 119.600 0.007 0.000 2.152 124 M HA 0.060 4.545 4.480 0.008 0.000 0.215 124 M C -1.021 175.284 176.300 0.009 0.000 0.987 124 M CA 0.449 55.753 55.300 0.007 0.000 0.933 124 M CB 2.554 35.158 32.600 0.006 0.000 2.430 124 M HN -0.509 8.036 8.290 0.007 -0.252 0.373 125 K N 0.629 121.035 120.400 0.010 0.000 2.428 125 K HA 0.499 4.826 4.320 0.012 0.000 0.279 125 K C -1.547 175.063 176.600 0.016 0.000 1.041 125 K CA -0.837 55.457 56.287 0.013 0.000 0.887 125 K CB 3.610 36.118 32.500 0.013 0.000 1.535 125 K HN 0.153 8.409 8.250 0.010 0.000 0.417 126 E N 0.263 120.475 120.200 0.020 0.000 2.410 126 E HA 0.538 4.903 4.350 0.025 0.000 0.269 126 E C -2.400 174.220 176.600 0.033 0.000 0.937 126 E CA -1.834 54.581 56.400 0.026 0.000 0.793 126 E CB 1.084 30.800 29.700 0.026 0.000 1.314 126 E HN 0.221 8.592 8.360 0.019 0.000 0.447 127 P HA 0.228 4.671 4.420 0.038 0.000 0.279 127 P C -1.717 175.628 177.300 0.074 0.000 1.276 127 P CA -1.031 62.102 63.100 0.055 0.000 0.801 127 P CB 1.623 33.366 31.700 0.071 0.000 1.127 128 A N -2.674 120.194 122.820 0.080 0.000 2.574 128 A HA 0.050 4.427 4.320 0.094 0.000 0.283 128 A C -0.628 177.071 177.584 0.192 0.000 1.270 128 A CA -0.590 51.508 52.037 0.101 0.000 0.945 128 A CB 0.047 19.086 19.000 0.064 0.000 1.127 128 A HN -0.038 8.146 8.150 0.057 0.000 0.522 129 F N -2.297 117.655 119.950 0.004 0.000 2.546 129 F HA -0.523 4.006 4.527 0.003 0.000 0.723 129 F C -1.187 174.616 175.800 0.005 0.000 0.485 129 F CA 2.281 60.283 58.000 0.003 0.000 0.728 129 F CB -0.332 38.669 39.000 0.002 0.000 1.601 129 F HN -0.290 8.017 8.300 0.198 0.113 0.271 130 R N 0.950 121.384 120.500 -0.109 0.000 2.548 130 R HA 0.198 4.413 4.340 -0.208 0.000 0.280 130 R C -1.690 174.596 176.300 -0.023 0.000 1.061 130 R CA -0.645 55.343 56.100 -0.187 0.000 0.915 130 R CB 1.746 31.859 30.300 -0.312 0.000 1.210 130 R HN -0.210 8.141 8.270 0.185 0.030 0.442 131 E N -0.263 119.921 120.200 -0.027 0.000 7.825 131 E HA -0.211 4.141 4.350 0.004 0.000 0.465 131 E C -0.846 175.769 176.600 0.025 0.000 0.585 131 E CA 0.739 57.143 56.400 0.008 0.000 1.026 131 E CB -0.166 29.546 29.700 0.020 0.000 0.978 131 E HN 0.176 8.503 8.360 -0.055 0.000 0.265 132 E N 0.282 120.500 120.200 0.030 0.000 2.400 132 E HA -0.099 4.271 4.350 0.033 0.000 0.195 132 E C -0.786 175.835 176.600 0.035 0.000 1.012 132 E CA 0.193 56.614 56.400 0.035 0.000 0.875 132 E CB 0.325 30.048 29.700 0.038 0.000 0.859 132 E HN -0.001 8.377 8.360 0.030 0.000 0.498 133 N N -2.657 116.068 118.700 0.042 0.000 3.452 133 N HA -0.033 4.717 4.740 0.016 0.000 0.231 133 N C -2.113 173.432 175.510 0.057 0.000 1.264 133 N CA -0.077 52.996 53.050 0.039 0.000 0.928 133 N CB 1.521 40.039 38.487 0.051 0.000 1.547 133 N HN -0.682 7.679 8.380 0.044 0.046 0.509 134 A N 3.221 126.071 122.820 0.050 0.000 2.906 134 A HA -0.089 4.255 4.320 0.041 0.000 0.289 134 A C -0.511 177.122 177.584 0.082 0.000 1.675 134 A CA 0.414 52.483 52.037 0.052 0.000 1.372 134 A CB -1.671 17.352 19.000 0.038 0.000 1.091 134 A HN 0.358 8.528 8.150 0.033 0.000 0.579 135 N N 1.703 120.453 118.700 0.084 0.000 2.501 135 N HA -0.385 4.400 4.740 0.075 0.000 0.291 135 N C -1.581 174.026 175.510 0.162 0.000 1.304 135 N CA 0.797 53.900 53.050 0.088 0.000 0.686 135 N CB -0.802 37.713 38.487 0.046 0.000 0.924 135 N HN -0.063 8.320 8.380 0.068 0.037 0.533 136 F N 5.250 125.199 119.950 -0.001 0.000 2.371 136 F HA 0.306 4.834 4.527 0.000 0.000 0.343 136 F C -1.177 174.623 175.800 -0.000 0.000 1.150 136 F CA -1.318 56.682 58.000 0.000 0.000 1.220 136 F CB 0.336 39.337 39.000 0.002 0.000 1.475 136 F HN 0.347 8.776 8.300 0.215 0.000 0.521 137 N N 3.348 121.888 118.700 -0.266 0.000 2.250 137 N HA 0.009 4.600 4.740 -0.250 0.000 0.190 137 N C -1.585 173.697 175.510 -0.380 0.000 1.116 137 N CA 0.215 53.103 53.050 -0.270 0.000 0.881 137 N CB 1.276 39.689 38.487 -0.124 0.000 1.006 137 N HN 0.206 8.614 8.380 -0.157 -0.122 0.491 138 K N 0.000 120.114 120.400 -0.476 0.000 0.000 138 K HA 0.000 4.088 4.320 -0.386 0.000 0.000 138 K CA 0.000 56.064 56.287 -0.371 0.000 0.000 138 K CB 0.000 32.397 32.500 -0.173 0.000 0.000 138 K HN 0.000 7.910 8.250 -0.485 0.049 0.000