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 1kcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALcPAVcYVG GKALcPDVcY V 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 A HA 0.000 4.238 4.320 -0.136 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 1 A CB 0.000 18.809 19.000 -0.317 0.000 0.831 2 L N -0.821 120.400 121.223 -0.003 0.000 2.017 2 L HA -0.025 4.316 4.340 0.002 0.000 0.208 2 L C 0.978 177.868 176.870 0.034 0.000 1.073 2 L CA 0.881 55.729 54.840 0.013 0.000 0.745 2 L CB -0.313 41.752 42.059 0.009 0.000 0.894 2 L HN 0.357 8.578 8.230 -0.016 0.000 0.432 3 c N -1.404 117.246 118.600 0.083 0.000 2.443 3 c HA 0.244 4.824 4.570 0.017 0.000 0.369 3 c C -2.238 171.938 174.090 0.143 0.000 1.241 3 c CA -2.000 54.370 56.329 0.067 0.000 2.413 3 c CB -0.164 42.328 42.510 -0.029 0.000 2.451 3 c HN -0.121 8.188 8.230 0.132 0.000 0.595 4 P HA -0.001 4.466 4.420 0.077 0.000 0.271 4 P C 0.679 178.080 177.300 0.169 0.000 1.218 4 P CA -0.409 62.742 63.100 0.085 0.000 0.780 4 P CB 0.687 32.408 31.700 0.034 0.000 0.901 5 A N 4.012 126.929 122.820 0.161 0.000 1.917 5 A HA -0.384 4.119 4.320 0.305 0.000 0.219 5 A C 2.010 179.723 177.584 0.216 0.000 1.182 5 A CA 2.842 55.006 52.037 0.210 0.000 0.633 5 A CB -0.455 18.603 19.000 0.097 0.000 0.819 5 A HN 0.482 8.691 8.150 0.100 0.000 0.448 6 V N -0.531 119.450 119.914 0.112 0.000 2.370 6 V HA -0.419 3.893 4.120 0.076 -0.147 0.252 6 V C 1.971 178.101 176.094 0.059 0.000 1.068 6 V CA 2.981 65.325 62.300 0.072 0.000 1.061 6 V CB -0.288 31.558 31.823 0.039 0.000 0.656 6 V HN 0.036 8.263 8.190 0.086 0.016 0.455 7 c N -1.023 117.574 118.600 -0.004 0.000 2.425 7 c HA -0.283 4.269 4.570 -0.029 0.000 0.277 7 c C 2.419 176.473 174.090 -0.060 0.000 1.280 7 c CA 4.205 60.462 56.329 -0.121 0.000 1.744 7 c CB -2.235 40.023 42.510 -0.421 0.000 1.989 7 c HN -0.474 7.737 8.230 0.002 0.020 0.491 8 Y N -1.686 118.695 120.300 0.137 0.000 2.205 8 Y HA -0.133 4.608 4.550 0.317 0.000 0.292 8 Y C 0.609 176.571 175.900 0.103 0.000 1.119 8 Y CA 1.930 60.134 58.100 0.173 0.000 1.117 8 Y CB 1.062 39.583 38.460 0.102 0.000 1.037 8 Y HN -0.416 7.882 8.280 0.244 0.128 0.510 9 V N -7.666 112.397 119.914 0.248 0.000 2.569 9 V HA 0.405 4.593 4.120 0.114 0.000 0.301 9 V C -0.739 175.415 176.094 0.101 0.000 1.044 9 V CA -1.457 60.926 62.300 0.138 0.000 0.874 9 V CB 1.398 33.288 31.823 0.111 0.000 1.002 9 V HN -0.249 8.116 8.190 0.292 0.000 0.424 10 G N 5.858 114.700 108.800 0.070 0.000 4.020 10 G HA2 -0.216 3.769 3.960 0.042 0.000 0.195 10 G HA3 -0.216 3.776 3.960 0.053 0.000 0.195 10 G C -0.966 173.957 174.900 0.039 0.000 1.819 10 G CA -0.002 45.129 45.100 0.050 0.000 1.109 10 G HN -0.012 8.317 8.290 0.064 0.000 0.385 11 G N 0.842 109.666 108.800 0.040 0.000 3.311 11 G HA2 0.102 4.075 3.960 0.021 0.000 0.169 11 G HA3 0.102 4.076 3.960 0.024 0.000 0.169 11 G C -0.744 174.172 174.900 0.027 0.000 1.852 11 G CA -0.382 44.734 45.100 0.027 0.000 1.010 11 G HN 0.149 8.361 8.290 0.050 0.109 0.530 12 K N -2.176 118.236 120.400 0.020 0.000 2.755 12 K HA 0.142 4.471 4.320 0.015 0.000 0.214 12 K C -1.513 175.087 176.600 -0.000 0.000 1.572 12 K CA 0.203 56.495 56.287 0.008 0.000 1.020 12 K CB 1.653 34.149 32.500 -0.007 0.000 1.905 12 K HN 0.133 8.395 8.250 0.019 0.000 0.467 13 A N -0.540 122.277 122.820 -0.004 0.000 2.500 13 A HA 0.297 4.830 4.320 0.083 -0.164 0.288 13 A C -1.688 175.914 177.584 0.030 0.000 1.045 13 A CA 0.200 52.240 52.037 0.005 0.000 0.830 13 A CB 1.366 20.295 19.000 -0.118 0.000 1.337 13 A HN -0.378 7.771 8.150 -0.002 0.000 0.400 14 L N -3.819 117.442 121.223 0.062 0.000 3.088 14 L HA 0.512 4.867 4.340 0.025 0.000 0.337 14 L C -1.313 175.564 176.870 0.011 0.000 1.293 14 L CA 0.145 55.001 54.840 0.027 0.000 0.784 14 L CB 0.089 42.153 42.059 0.008 0.000 1.215 14 L HN 0.465 8.757 8.230 0.104 0.000 0.581 15 c N -0.073 118.556 118.600 0.048 0.000 3.080 15 c HA 0.326 4.865 4.570 -0.051 0.000 0.307 15 c C -2.152 171.975 174.090 0.062 0.000 1.311 15 c CA -2.362 53.947 56.329 -0.033 0.000 1.533 15 c CB 3.105 45.441 42.510 -0.291 0.000 1.970 15 c HN -0.026 8.296 8.230 0.153 0.000 0.467 16 P HA 0.102 4.558 4.420 0.059 0.000 0.272 16 P C -0.495 176.865 177.300 0.100 0.000 1.230 16 P CA -0.538 62.587 63.100 0.042 0.000 0.788 16 P CB 0.842 32.546 31.700 0.006 0.000 0.949 17 D N -0.025 120.453 120.400 0.129 0.000 2.133 17 D HA -0.399 4.429 4.640 0.313 0.000 0.195 17 D C 1.654 178.049 176.300 0.159 0.000 0.997 17 D CA 3.387 57.499 54.000 0.187 0.000 0.840 17 D CB -0.049 40.810 40.800 0.098 0.000 0.947 17 D HN 0.222 8.643 8.370 0.085 0.000 0.452 18 V N -2.903 117.049 119.914 0.064 0.000 2.380 18 V HA -0.340 3.935 4.120 0.050 -0.125 0.251 18 V C 1.247 177.341 176.094 0.001 0.000 1.063 18 V CA 2.827 65.147 62.300 0.033 0.000 1.055 18 V CB -0.503 31.327 31.823 0.011 0.000 0.657 18 V HN 0.032 8.235 8.190 0.048 0.016 0.455 19 c N -2.152 116.383 118.600 -0.107 0.000 2.413 19 c HA -0.228 4.288 4.570 -0.089 0.000 0.277 19 c C 2.385 176.369 174.090 -0.178 0.000 1.265 19 c CA 2.933 59.119 56.329 -0.240 0.000 1.752 19 c CB -1.613 40.538 42.510 -0.598 0.000 1.998 19 c HN -0.493 7.652 8.230 -0.114 0.016 0.489 20 Y N -2.021 118.328 120.300 0.082 0.000 2.230 20 Y HA -0.077 4.643 4.550 0.283 0.000 0.294 20 Y C 0.971 176.929 175.900 0.096 0.000 1.120 20 Y CA 2.395 60.574 58.100 0.131 0.000 1.129 20 Y CB 0.379 38.868 38.460 0.047 0.000 1.040 20 Y HN -0.522 7.633 8.280 -0.012 0.118 0.519 21 V N 0.000 120.047 119.914 0.221 0.000 2.409 21 V HA 0.000 4.192 4.120 0.120 0.000 0.244 21 V CA 0.000 62.377 62.300 0.128 0.000 1.235 21 V CB 0.000 31.884 31.823 0.102 0.000 1.184 21 V HN 0.000 8.340 8.190 0.250 0.000 0.556