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 1kco_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQcPHFcYEL DYELcPDVcY 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 V HA 0.000 4.110 4.120 -0.016 0.000 0.244 1 V C 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 Q N 4.118 123.908 119.800 -0.017 0.000 3.179 2 Q HA 0.064 4.394 4.340 -0.017 0.000 0.328 2 Q C -1.020 174.950 176.000 -0.049 0.000 1.336 2 Q CA -0.284 55.505 55.803 -0.024 0.000 0.939 2 Q CB -1.919 26.806 28.738 -0.022 0.000 1.658 2 Q HN 0.321 8.580 8.270 -0.019 0.000 0.486 3 c N 1.741 120.312 118.600 -0.050 0.000 2.811 3 c HA 0.338 4.800 4.570 -0.181 0.000 0.352 3 c C -2.512 171.505 174.090 -0.122 0.000 1.098 3 c CA -2.381 53.864 56.329 -0.141 0.000 1.295 3 c CB 2.400 44.787 42.510 -0.205 0.000 1.758 3 c HN -0.095 8.058 8.230 -0.008 0.072 0.488 4 P HA 0.257 4.658 4.420 -0.031 0.000 0.274 4 P C -0.281 176.863 177.300 -0.260 0.000 1.256 4 P CA -0.896 62.077 63.100 -0.212 0.000 0.795 4 P CB 1.388 32.956 31.700 -0.220 0.000 1.038 5 H N 1.361 120.372 119.070 -0.098 0.000 2.321 5 H HA -0.319 4.359 4.556 0.203 0.000 0.300 5 H C 1.915 177.236 175.328 -0.011 0.000 1.087 5 H CA 3.999 60.080 56.048 0.055 0.000 1.319 5 H CB 0.310 30.132 29.762 0.100 0.000 1.379 5 H HN 0.352 8.741 8.280 0.182 0.000 0.501 6 F N -2.884 117.021 119.950 -0.075 0.000 2.202 6 F HA -0.222 4.185 4.527 -0.199 0.000 0.301 6 F C 1.061 176.716 175.800 -0.241 0.000 1.082 6 F CA 2.071 59.977 58.000 -0.157 0.000 1.313 6 F CB -2.172 36.789 39.000 -0.065 0.000 1.024 6 F HN -0.068 8.343 8.300 0.186 0.000 0.495 7 c N -0.095 118.008 118.600 -0.828 0.000 2.403 7 c HA -0.314 3.995 4.570 -0.435 0.000 0.279 7 c C 2.012 175.784 174.090 -0.531 0.000 1.269 7 c CA 2.869 58.746 56.329 -0.754 0.000 1.774 7 c CB -2.444 39.339 42.510 -1.212 0.000 1.993 7 c HN -0.292 7.097 8.230 -1.361 0.025 0.496 8 Y N -5.555 114.604 120.300 -0.235 0.000 2.457 8 Y HA 0.011 4.576 4.550 0.024 0.000 0.263 8 Y C 0.847 176.656 175.900 -0.152 0.000 1.164 8 Y CA 0.128 58.148 58.100 -0.134 0.000 1.274 8 Y CB -0.829 37.527 38.460 -0.173 0.000 1.097 8 Y HN -0.064 7.810 8.280 -0.438 0.143 0.523 9 E N -1.396 118.745 120.200 -0.099 0.000 2.057 9 E HA -0.048 4.285 4.350 -0.027 0.000 0.190 9 E C 0.778 177.367 176.600 -0.019 0.000 0.969 9 E CA 0.381 56.745 56.400 -0.060 0.000 0.812 9 E CB 1.033 30.686 29.700 -0.078 0.000 0.777 9 E HN -0.430 7.643 8.360 -0.168 0.186 0.455 10 L N 1.282 122.456 121.223 -0.081 0.000 2.423 10 L HA 0.097 4.392 4.340 -0.075 0.000 0.249 10 L C -0.675 175.963 176.870 -0.386 0.000 1.276 10 L CA -0.951 53.743 54.840 -0.243 0.000 1.199 10 L CB -2.270 39.580 42.059 -0.348 0.000 1.407 10 L HN 0.009 8.191 8.230 -0.080 0.000 0.410 11 D N 0.289 120.624 120.400 -0.108 0.000 2.190 11 D HA -0.311 4.528 4.640 0.112 -0.132 0.200 11 D C -0.361 175.818 176.300 -0.203 0.000 0.992 11 D CA 3.171 57.158 54.000 -0.021 0.000 0.854 11 D CB 0.174 41.012 40.800 0.062 0.000 0.936 11 D HN -0.652 7.671 8.370 -0.003 0.045 0.462 12 Y N -5.149 115.079 120.300 -0.119 0.000 2.683 12 Y HA -0.125 4.271 4.550 -0.258 0.000 0.340 12 Y C -0.012 175.750 175.900 -0.230 0.000 1.245 12 Y CA -2.300 55.688 58.100 -0.187 0.000 1.485 12 Y CB 0.400 38.806 38.460 -0.090 0.000 1.328 12 Y HN -0.746 7.552 8.280 0.071 0.025 0.603 13 E N 3.266 123.363 120.200 -0.173 0.000 2.467 13 E HA -0.084 4.101 4.350 -0.275 0.000 0.321 13 E C -0.665 175.963 176.600 0.048 0.000 1.388 13 E CA 0.108 56.402 56.400 -0.177 0.000 1.508 13 E CB -1.915 27.672 29.700 -0.189 0.000 1.250 13 E HN 0.466 8.761 8.360 -0.107 0.000 0.500 14 L N -5.006 116.238 121.223 0.036 0.000 2.313 14 L HA 0.076 4.493 4.340 0.128 0.000 0.214 14 L C 0.332 177.252 176.870 0.083 0.000 1.119 14 L CA 0.465 55.356 54.840 0.085 0.000 0.809 14 L CB -0.519 41.586 42.059 0.076 0.000 0.933 14 L HN -0.085 8.005 8.230 -0.122 0.067 0.449 15 c N 0.068 118.716 118.600 0.081 0.000 2.443 15 c HA 0.224 4.809 4.570 0.026 0.000 0.369 15 c C -1.884 172.257 174.090 0.086 0.000 1.241 15 c CA -1.564 54.781 56.329 0.027 0.000 2.413 15 c CB 0.472 42.872 42.510 -0.182 0.000 2.451 15 c HN -0.404 7.865 8.230 0.110 0.027 0.595 16 P HA -0.015 4.441 4.420 0.060 0.000 0.269 16 P C 0.473 177.817 177.300 0.074 0.000 1.209 16 P CA 0.001 63.124 63.100 0.038 0.000 0.776 16 P CB 0.886 32.587 31.700 0.001 0.000 0.876 17 D N 1.968 122.436 120.400 0.113 0.000 2.190 17 D HA -0.388 4.603 4.640 0.328 -0.154 0.200 17 D C 2.385 178.758 176.300 0.122 0.000 0.992 17 D CA 4.196 58.301 54.000 0.176 0.000 0.854 17 D CB -0.492 40.370 40.800 0.104 0.000 0.936 17 D HN 0.335 8.755 8.370 0.083 0.000 0.462 18 V N -1.343 118.589 119.914 0.030 0.000 2.439 18 V HA -0.378 3.882 4.120 0.015 -0.131 0.253 18 V C 0.407 176.463 176.094 -0.064 0.000 1.074 18 V CA 2.410 64.704 62.300 -0.009 0.000 1.076 18 V CB 0.022 31.831 31.823 -0.023 0.000 0.664 18 V HN -0.257 7.920 8.190 0.023 0.027 0.461 19 c N -1.829 116.647 118.600 -0.208 0.000 2.398 19 c HA -0.243 4.182 4.570 -0.241 0.000 0.276 19 c C 1.496 175.403 174.090 -0.304 0.000 1.222 19 c CA 2.450 58.515 56.329 -0.440 0.000 1.746 19 c CB -1.152 40.686 42.510 -1.120 0.000 2.039 19 c HN -0.392 7.696 8.230 -0.197 0.024 0.470 20 Y N -4.373 115.963 120.300 0.060 0.000 2.314 20 Y HA 0.090 4.749 4.550 0.182 0.000 0.294 20 Y C 0.462 176.396 175.900 0.057 0.000 1.139 20 Y CA 1.351 59.506 58.100 0.093 0.000 1.162 20 Y CB 0.710 39.196 38.460 0.043 0.000 1.121 20 Y HN -0.496 7.662 8.280 -0.040 0.098 0.529 21 V N 0.000 120.036 119.914 0.204 0.000 2.409 21 V HA 0.000 4.175 4.120 0.092 0.000 0.244 21 V CA 0.000 62.367 62.300 0.111 0.000 1.235 21 V CB 0.000 31.882 31.823 0.098 0.000 1.184 21 V HN 0.000 8.340 8.190 0.251 0.000 0.556