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 2roz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAAVTPEERH LSKMQQNGYE NPTYKFFEQM QN 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 D HA 0.000 4.641 4.640 0.002 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 A N 1.544 124.366 122.820 0.002 0.000 2.346 2 A HA 0.048 4.369 4.320 0.002 0.000 0.252 2 A C -0.837 176.749 177.584 0.003 0.000 1.089 2 A CA -0.403 51.635 52.037 0.003 0.000 0.797 2 A CB 0.953 19.955 19.000 0.002 0.000 1.047 2 A HN 0.297 8.448 8.150 0.002 0.000 0.494 3 A N 1.305 124.127 122.820 0.004 0.000 2.289 3 A HA 0.269 4.592 4.320 0.005 0.000 0.298 3 A C 0.425 178.013 177.584 0.005 0.000 1.208 3 A CA -0.649 51.391 52.037 0.005 0.000 0.845 3 A CB 0.623 19.626 19.000 0.005 0.000 1.125 3 A HN 0.010 8.162 8.150 0.003 0.000 0.517 4 V N -0.138 119.780 119.914 0.006 0.000 3.489 4 V HA 0.156 4.280 4.120 0.005 0.000 0.297 4 V C -0.411 175.688 176.094 0.009 0.000 1.071 4 V CA -1.048 61.256 62.300 0.007 0.000 1.074 4 V CB 0.494 32.322 31.823 0.007 0.000 1.188 4 V HN 0.086 8.281 8.190 0.007 0.000 0.458 5 T N 2.473 117.033 114.554 0.009 0.000 2.939 5 T HA 0.092 4.447 4.350 0.008 0.000 0.319 5 T C -0.263 174.447 174.700 0.016 0.000 1.082 5 T CA 0.447 62.553 62.100 0.011 0.000 1.133 5 T CB 0.004 68.879 68.868 0.011 0.000 1.019 5 T HN 0.094 8.340 8.240 0.008 0.000 0.548 6 P HA -0.072 4.362 4.420 0.023 0.000 0.214 6 P C 1.509 178.830 177.300 0.036 0.000 1.162 6 P CA 2.157 65.269 63.100 0.020 0.000 0.871 6 P CB 0.445 32.151 31.700 0.009 0.000 0.783 7 E N -0.956 119.261 120.200 0.027 0.000 2.023 7 E HA -0.399 3.977 4.350 0.043 0.000 0.196 7 E C 2.064 178.714 176.600 0.085 0.000 1.003 7 E CA 3.630 60.057 56.400 0.045 0.000 0.809 7 E CB -0.598 29.112 29.700 0.017 0.000 0.755 7 E HN 0.281 8.649 8.360 0.014 0.000 0.449 8 E N -1.464 118.766 120.200 0.050 0.000 2.164 8 E HA -0.347 4.027 4.350 0.041 0.000 0.206 8 E C 2.411 179.037 176.600 0.043 0.000 1.032 8 E CA 3.470 59.894 56.400 0.040 0.000 0.832 8 E CB -0.795 28.918 29.700 0.022 0.000 0.742 8 E HN 0.267 8.647 8.360 0.033 0.000 0.460 9 R N -2.417 118.113 120.500 0.049 0.000 2.080 9 R HA -0.335 4.019 4.340 0.023 0.000 0.236 9 R C 2.361 178.693 176.300 0.053 0.000 1.137 9 R CA 3.009 59.135 56.100 0.043 0.000 0.943 9 R CB -0.787 29.540 30.300 0.046 0.000 0.846 9 R HN -0.506 7.706 8.270 0.047 0.086 0.431 10 H N 0.290 119.358 119.070 -0.003 0.000 2.390 10 H HA -0.232 4.326 4.556 0.002 0.000 0.298 10 H C 2.501 177.823 175.328 -0.010 0.000 1.106 10 H CA 3.375 59.419 56.048 -0.006 0.000 1.297 10 H CB -0.314 29.438 29.762 -0.017 0.000 1.375 10 H HN -0.239 8.077 8.280 0.189 0.078 0.509 11 L N -1.258 119.922 121.223 -0.071 0.000 2.013 11 L HA -0.310 3.878 4.340 -0.253 0.000 0.204 11 L C 1.961 178.773 176.870 -0.098 0.000 1.081 11 L CA 2.881 57.649 54.840 -0.120 0.000 0.751 11 L CB -0.112 41.943 42.059 -0.006 0.000 0.901 11 L HN -0.412 7.751 8.230 0.072 0.110 0.440 12 S N -0.625 115.050 115.700 -0.042 0.000 2.400 12 S HA -0.464 4.131 4.470 -0.030 -0.142 0.234 12 S C 2.047 176.622 174.600 -0.042 0.000 1.049 12 S CA 3.705 61.886 58.200 -0.031 0.000 1.039 12 S CB -0.233 62.960 63.200 -0.012 0.000 0.856 12 S HN 0.435 8.633 8.310 -0.016 0.103 0.465 13 K N 0.543 120.910 120.400 -0.054 0.000 1.985 13 K HA -0.286 4.019 4.320 -0.026 0.000 0.210 13 K C 2.685 179.249 176.600 -0.060 0.000 1.047 13 K CA 2.993 59.251 56.287 -0.048 0.000 0.932 13 K CB -0.266 32.211 32.500 -0.039 0.000 0.716 13 K HN 0.284 8.371 8.250 -0.058 0.128 0.439 14 M N -0.675 118.856 119.600 -0.116 0.000 2.086 14 M HA -0.351 4.246 4.480 -0.049 -0.147 0.261 14 M C 2.779 179.042 176.300 -0.061 0.000 1.067 14 M CA 3.572 58.814 55.300 -0.096 0.000 1.116 14 M CB -0.061 32.433 32.600 -0.178 0.000 1.348 14 M HN -0.288 7.824 8.290 -0.192 0.063 0.407 15 Q N -3.078 116.683 119.800 -0.065 0.000 2.290 15 Q HA -0.393 3.922 4.340 -0.042 0.000 0.211 15 Q C 1.340 177.321 176.000 -0.031 0.000 0.991 15 Q CA 2.645 58.423 55.803 -0.043 0.000 0.893 15 Q CB -0.310 28.406 28.738 -0.036 0.000 0.913 15 Q HN 0.244 8.356 8.270 -0.081 0.109 0.428 16 Q N -3.034 116.748 119.800 -0.030 0.000 2.243 16 Q HA -0.046 4.281 4.340 -0.021 0.000 0.167 16 Q C 1.659 177.647 176.000 -0.020 0.000 0.619 16 Q CA 0.513 56.302 55.803 -0.022 0.000 0.745 16 Q CB 1.252 29.979 28.738 -0.018 0.000 1.071 16 Q HN -0.454 7.637 8.270 -0.035 0.158 0.502 17 N N -0.937 117.752 118.700 -0.017 0.000 2.182 17 N HA -0.387 4.343 4.740 -0.017 0.000 0.192 17 N C 1.135 176.640 175.510 -0.009 0.000 1.007 17 N CA 2.126 55.167 53.050 -0.014 0.000 0.873 17 N CB 0.288 38.771 38.487 -0.007 0.000 0.998 17 N HN -0.183 8.187 8.380 -0.017 0.000 0.436 18 G N -1.011 107.787 108.800 -0.004 0.000 2.547 18 G HA2 -0.391 3.639 3.960 0.002 0.000 0.271 18 G HA3 -0.391 3.574 3.960 0.008 0.000 0.271 18 G C -3.011 171.953 174.900 0.107 0.000 1.209 18 G CA 0.316 45.428 45.100 0.019 0.000 0.959 18 G HN -0.285 7.794 8.290 -0.017 0.201 0.563 19 Y N 0.923 121.182 120.300 -0.069 0.000 2.424 19 Y HA -0.001 4.519 4.550 -0.049 0.000 0.323 19 Y C -2.071 173.790 175.900 -0.065 0.000 1.174 19 Y CA -0.779 57.285 58.100 -0.059 0.000 1.060 19 Y CB 2.358 40.782 38.460 -0.059 0.000 1.314 19 Y HN -0.078 8.255 8.280 0.088 0.000 0.439 20 E N 7.654 127.567 120.200 -0.478 0.000 2.182 20 E HA 0.192 4.427 4.350 -0.191 0.000 0.258 20 E C -1.485 174.852 176.600 -0.438 0.000 0.879 20 E CA -0.963 55.240 56.400 -0.328 0.000 0.754 20 E CB 1.250 30.823 29.700 -0.210 0.000 1.162 20 E HN 0.256 8.204 8.360 -0.686 0.000 0.419 21 N N 6.485 125.048 118.700 -0.229 0.000 2.452 21 N HA 0.081 4.736 4.740 -0.141 0.000 0.266 21 N C -0.686 174.804 175.510 -0.032 0.000 1.209 21 N CA -1.978 51.016 53.050 -0.095 0.000 0.929 21 N CB 0.494 38.991 38.487 0.016 0.000 1.063 21 N HN 0.415 8.710 8.380 -0.142 0.000 0.472 22 P HA -0.000 4.423 4.420 0.005 0.000 0.216 22 P C 1.274 178.604 177.300 0.050 0.000 1.156 22 P CA 1.541 64.640 63.100 -0.002 0.000 0.855 22 P CB 0.636 32.318 31.700 -0.031 0.000 0.786 23 T N -0.386 114.203 114.554 0.058 0.000 2.714 23 T HA -0.458 3.911 4.350 0.031 0.000 0.268 23 T C 1.051 175.805 174.700 0.090 0.000 1.036 23 T CA 3.664 65.802 62.100 0.063 0.000 1.148 23 T CB -0.230 68.682 68.868 0.074 0.000 0.856 23 T HN 0.044 8.314 8.240 0.051 0.000 0.462 24 Y N -1.087 119.197 120.300 -0.026 0.000 2.062 24 Y HA -0.341 4.194 4.550 -0.025 0.000 0.276 24 Y C 0.014 175.856 175.900 -0.096 0.000 1.189 24 Y CA 1.694 59.774 58.100 -0.034 0.000 1.130 24 Y CB 0.032 38.489 38.460 -0.006 0.000 0.959 24 Y HN -0.484 7.938 8.280 0.249 0.007 0.499 25 K N -4.094 116.287 120.400 -0.032 0.000 4.823 25 K HA -0.391 3.879 4.320 -0.082 0.000 0.357 25 K C -1.659 174.693 176.600 -0.414 0.000 1.055 25 K CA 0.072 56.241 56.287 -0.197 0.000 1.110 25 K CB -2.104 30.245 32.500 -0.252 0.000 1.617 25 K HN -0.371 7.948 8.250 0.115 0.000 0.424 26 F N 1.582 121.354 119.950 -0.297 0.000 2.462 26 F HA -0.101 4.122 4.527 -0.507 0.000 0.360 26 F C -0.653 175.032 175.800 -0.192 0.000 1.134 26 F CA -0.411 57.424 58.000 -0.276 0.000 1.148 26 F CB -0.067 38.943 39.000 0.016 0.000 1.147 26 F HN -0.094 8.319 8.300 0.187 0.000 0.550 27 F N 6.341 125.952 119.950 -0.565 0.000 2.568 27 F HA -0.327 4.031 4.527 -0.282 0.000 0.394 27 F C 0.279 175.724 175.800 -0.591 0.000 1.032 27 F CA 1.466 59.174 58.000 -0.487 0.000 1.242 27 F CB 0.149 38.884 39.000 -0.442 0.000 0.966 27 F HN -0.161 7.443 8.300 -1.160 0.000 0.560 28 E N 0.344 120.484 120.200 -0.101 0.000 8.696 28 E HA -0.454 3.892 4.350 -0.006 0.000 0.467 28 E C -1.488 175.140 176.600 0.047 0.000 1.149 28 E CA 0.660 57.029 56.400 -0.051 0.000 1.997 28 E CB 0.058 29.716 29.700 -0.070 0.000 1.008 28 E HN 0.193 8.545 8.360 -0.013 0.000 0.278 29 Q N -1.892 117.970 119.800 0.103 0.000 2.486 29 Q HA -0.296 4.112 4.340 0.113 0.000 0.277 29 Q C -1.343 174.743 176.000 0.143 0.000 1.324 29 Q CA 0.730 56.631 55.803 0.163 0.000 0.738 29 Q CB 0.012 28.933 28.738 0.306 0.000 0.849 29 Q HN 0.085 8.395 8.270 0.067 0.000 0.311 30 M N 3.892 123.541 119.600 0.082 0.000 2.111 30 M HA 0.059 4.578 4.480 0.065 0.000 0.351 30 M C -0.180 176.146 176.300 0.044 0.000 1.214 30 M CA -0.406 54.928 55.300 0.057 0.000 1.120 30 M CB -0.231 32.388 32.600 0.033 0.000 1.443 30 M HN 0.125 8.454 8.290 0.065 0.000 0.429 31 Q N 4.169 123.995 119.800 0.044 0.000 2.342 31 Q HA -0.187 4.164 4.340 0.018 0.000 0.330 31 Q C -0.151 175.852 176.000 0.006 0.000 1.117 31 Q CA 0.602 56.415 55.803 0.017 0.000 1.010 31 Q CB 0.621 29.358 28.738 -0.001 0.000 1.204 31 Q HN 0.367 8.673 8.270 0.060 0.000 0.400 32 N N 0.000 118.700 118.700 0.000 0.000 0.000 32 N HA 0.000 4.742 4.740 0.003 0.000 0.000 32 N CA 0.000 53.049 53.050 -0.002 0.000 0.000 32 N CB 0.000 38.486 38.487 -0.002 0.000 0.000 32 N HN 0.000 8.379 8.380 -0.002 0.000 0.000