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 1erp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLcEQSALQc NEQGcHNFcS PEDKPGcLGM VWNPELcP 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 4.604 4.640 -0.060 0.000 0.175 1 D C 0.000 176.257 176.300 -0.072 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 L N -0.018 121.116 121.223 -0.149 0.000 2.043 2 L HA -0.257 4.094 4.340 -0.268 -0.171 0.212 2 L C 1.961 178.838 176.870 0.011 0.000 1.075 2 L CA 3.620 58.302 54.840 -0.263 0.000 0.752 2 L CB -0.713 40.930 42.059 -0.692 0.000 0.891 2 L HN 0.323 8.453 8.230 -0.167 0.000 0.432 3 c N -0.292 118.338 118.600 0.050 0.000 2.418 3 c HA -0.361 4.321 4.570 0.187 0.000 0.280 3 c C 2.295 176.424 174.090 0.065 0.000 1.223 3 c CA 3.775 60.164 56.329 0.101 0.000 1.736 3 c CB -1.756 40.786 42.510 0.054 0.000 2.056 3 c HN 0.251 8.465 8.230 -0.009 0.010 0.459 4 E N 0.731 120.947 120.200 0.027 0.000 2.065 4 E HA -0.524 3.833 4.350 0.012 0.000 0.201 4 E C 1.983 178.601 176.600 0.030 0.000 1.016 4 E CA 3.790 60.200 56.400 0.017 0.000 0.818 4 E CB -0.315 29.386 29.700 0.003 0.000 0.749 4 E HN 0.317 8.685 8.360 0.014 0.000 0.453 5 Q N -1.401 118.419 119.800 0.033 0.000 2.112 5 Q HA -0.428 3.931 4.340 0.032 0.000 0.206 5 Q C 2.788 178.840 176.000 0.086 0.000 0.987 5 Q CA 3.327 59.158 55.803 0.047 0.000 0.858 5 Q CB -0.178 28.576 28.738 0.027 0.000 0.905 5 Q HN 0.575 8.745 8.270 0.014 0.109 0.420 6 S N -1.576 114.207 115.700 0.138 0.000 2.419 6 S HA -0.317 4.230 4.470 0.129 0.000 0.233 6 S C 1.280 175.909 174.600 0.048 0.000 1.016 6 S CA 3.153 61.427 58.200 0.123 0.000 0.974 6 S CB -0.991 62.304 63.200 0.159 0.000 0.786 6 S HN 0.051 8.374 8.310 0.167 0.087 0.492 7 A N 2.631 125.470 122.820 0.032 0.000 1.855 7 A HA -0.167 4.153 4.320 -0.001 0.000 0.213 7 A C 2.772 180.369 177.584 0.022 0.000 1.195 7 A CA 2.544 54.588 52.037 0.011 0.000 0.610 7 A CB -0.526 18.474 19.000 -0.000 0.000 0.837 7 A HN -0.126 7.889 8.150 0.042 0.160 0.444 8 L N -0.161 121.077 121.223 0.026 0.000 2.027 8 L HA -0.224 4.127 4.340 0.019 0.000 0.206 8 L C 1.793 178.680 176.870 0.030 0.000 1.074 8 L CA 2.695 57.549 54.840 0.024 0.000 0.745 8 L CB 0.062 42.133 42.059 0.020 0.000 0.898 8 L HN 0.385 8.631 8.230 0.028 0.000 0.433 9 Q N -4.801 115.022 119.800 0.039 0.000 2.403 9 Q HA -0.002 4.360 4.340 0.036 0.000 0.203 9 Q C -1.202 174.826 176.000 0.047 0.000 0.932 9 Q CA 0.293 56.123 55.803 0.043 0.000 0.945 9 Q CB 0.443 29.213 28.738 0.053 0.000 1.045 9 Q HN 0.139 8.327 8.270 0.046 0.110 0.511 10 c N 0.217 118.844 118.600 0.046 0.000 3.547 10 c HA -0.348 4.251 4.570 0.048 0.000 0.299 10 c C -1.296 172.828 174.090 0.056 0.000 1.148 10 c CA 0.284 56.643 56.329 0.051 0.000 2.364 10 c CB -2.488 40.054 42.510 0.053 0.000 1.453 10 c HN -0.481 7.589 8.230 0.041 0.185 0.549 11 N N 4.759 123.486 118.700 0.045 0.000 2.716 11 N HA 0.219 4.983 4.740 0.041 0.000 0.253 11 N C 0.152 175.656 175.510 -0.010 0.000 1.170 11 N CA -0.975 52.094 53.050 0.032 0.000 0.807 11 N CB 1.009 39.527 38.487 0.052 0.000 1.183 11 N HN 0.317 8.617 8.380 0.036 0.101 0.524 12 E N 7.921 128.137 120.200 0.028 0.000 2.136 12 E HA -0.567 3.728 4.350 -0.093 0.000 0.202 12 E C 1.021 177.606 176.600 -0.024 0.000 1.019 12 E CA 4.027 60.435 56.400 0.012 0.000 0.819 12 E CB -0.201 29.616 29.700 0.196 0.000 0.739 12 E HN 0.618 9.025 8.360 0.077 0.000 0.458 13 Q N -1.010 118.765 119.800 -0.041 0.000 1.993 13 Q HA -0.266 4.063 4.340 -0.019 0.000 0.202 13 Q C 2.246 178.065 176.000 -0.303 0.000 0.984 13 Q CA 3.182 58.916 55.803 -0.114 0.000 0.837 13 Q CB -0.655 28.002 28.738 -0.135 0.000 0.902 13 Q HN -0.369 7.962 8.270 -0.014 -0.069 0.423 14 G N -0.668 107.852 108.800 -0.467 0.000 2.469 14 G HA2 -0.426 2.437 3.960 -1.830 0.000 0.219 14 G HA3 -0.426 3.299 3.960 -0.391 0.000 0.219 14 G C 1.265 176.009 174.900 -0.260 0.000 1.150 14 G CA 2.367 47.027 45.100 -0.733 0.000 0.763 14 G HN -0.014 8.485 8.290 -0.305 -0.392 0.561 15 c N 1.008 119.502 118.600 -0.178 0.000 2.409 15 c HA -0.233 4.259 4.570 -0.129 0.000 0.284 15 c C 1.605 175.513 174.090 -0.304 0.000 1.354 15 c CA 2.536 58.733 56.329 -0.220 0.000 1.787 15 c CB -2.563 39.762 42.510 -0.308 0.000 1.900 15 c HN 0.257 8.395 8.230 -0.154 0.000 0.520 16 H N -2.175 116.793 119.070 -0.169 0.000 2.516 16 H HA 0.007 4.491 4.556 -0.120 0.000 0.284 16 H C 0.899 176.152 175.328 -0.125 0.000 0.999 16 H CA 2.776 58.739 56.048 -0.142 0.000 1.303 16 H CB 0.554 30.232 29.762 -0.140 0.000 1.452 16 H HN -0.212 7.847 8.280 -0.129 0.144 0.530 17 N N -1.620 117.024 118.700 -0.093 0.000 2.349 17 N HA -0.096 4.623 4.740 -0.036 0.000 0.180 17 N C 1.294 176.839 175.510 0.059 0.000 1.024 17 N CA 2.103 55.077 53.050 -0.127 0.000 0.869 17 N CB 1.392 39.637 38.487 -0.404 0.000 1.022 17 N HN 0.068 8.128 8.380 -0.206 0.196 0.433 18 F N -1.696 118.259 119.950 0.009 0.000 2.188 18 F HA 0.029 4.556 4.527 0.000 0.000 0.289 18 F C 0.685 176.477 175.800 -0.013 0.000 1.082 18 F CA 0.121 58.119 58.000 -0.003 0.000 1.282 18 F CB 0.340 39.337 39.000 -0.006 0.000 1.060 18 F HN -0.425 7.638 8.300 -0.182 0.128 0.493 19 c N -1.060 117.638 118.600 0.164 0.000 2.689 19 c HA -0.105 4.505 4.570 0.068 0.000 0.409 19 c C 0.365 174.476 174.090 0.035 0.000 1.293 19 c CA 0.150 56.516 56.329 0.061 0.000 2.136 19 c CB -0.344 42.162 42.510 -0.006 0.000 2.719 19 c HN -0.230 8.079 8.230 0.131 0.000 0.644 20 S N 4.516 120.228 115.700 0.019 0.000 2.608 20 S HA 0.147 4.632 4.470 0.024 0.000 0.261 20 S C 0.336 174.934 174.600 -0.004 0.000 1.314 20 S CA -1.288 56.920 58.200 0.013 0.000 0.992 20 S CB 0.460 63.665 63.200 0.008 0.000 0.935 20 S HN 0.168 8.486 8.310 0.014 0.000 0.564 21 P HA -0.099 4.319 4.420 -0.004 0.000 0.221 21 P C -0.338 176.949 177.300 -0.021 0.000 1.145 21 P CA 1.650 64.746 63.100 -0.005 0.000 0.795 21 P CB -0.146 31.557 31.700 0.004 0.000 0.775 22 E N -2.609 117.580 120.200 -0.019 0.000 2.051 22 E HA -0.111 4.225 4.350 -0.023 0.000 0.189 22 E C 2.004 178.583 176.600 -0.035 0.000 0.979 22 E CA 2.034 58.420 56.400 -0.023 0.000 0.803 22 E CB 0.150 29.841 29.700 -0.014 0.000 0.761 22 E HN -0.571 7.742 8.360 -0.011 0.040 0.451 23 D N -0.473 119.905 120.400 -0.036 0.000 2.224 23 D HA -0.130 4.483 4.640 -0.044 0.000 0.205 23 D C 1.779 178.028 176.300 -0.086 0.000 0.965 23 D CA 2.579 56.550 54.000 -0.047 0.000 0.852 23 D CB 0.564 41.346 40.800 -0.031 0.000 0.947 23 D HN -0.626 7.729 8.370 -0.025 0.000 0.494 24 K N 0.917 121.254 120.400 -0.105 0.000 2.044 24 K HA -0.350 4.015 4.320 -0.242 -0.190 0.224 24 K C -0.680 175.776 176.600 -0.241 0.000 1.056 24 K CA 5.077 61.248 56.287 -0.194 0.000 0.962 24 K CB -1.475 30.936 32.500 -0.149 0.000 0.730 24 K HN 0.308 8.397 8.250 -0.072 0.118 0.453 25 P HA -0.102 4.177 4.420 -0.235 0.000 0.216 25 P C 1.425 178.641 177.300 -0.139 0.000 1.153 25 P CA 2.560 65.558 63.100 -0.169 0.000 0.848 25 P CB -0.639 31.001 31.700 -0.101 0.000 0.787 26 G N -2.578 106.163 108.800 -0.099 0.000 2.469 26 G HA2 -0.398 3.529 3.960 -0.055 0.000 0.220 26 G HA3 -0.398 3.532 3.960 -0.058 -0.004 0.220 26 G C 1.009 175.859 174.900 -0.083 0.000 1.136 26 G CA 1.860 46.916 45.100 -0.072 0.000 0.759 26 G HN -0.132 8.103 8.290 -0.091 0.000 0.562 27 c N 1.246 119.774 118.600 -0.119 0.000 2.793 27 c HA -0.124 4.401 4.570 -0.076 0.000 0.285 27 c C 1.205 175.191 174.090 -0.173 0.000 1.325 27 c CA 1.518 57.775 56.329 -0.121 0.000 1.694 27 c CB -0.164 42.272 42.510 -0.124 0.000 2.151 27 c HN 0.160 8.095 8.230 -0.138 0.213 0.532 28 L N 0.656 121.692 121.223 -0.312 0.000 2.005 28 L HA -0.131 3.984 4.340 -0.375 0.000 0.207 28 L C 1.552 178.172 176.870 -0.416 0.000 1.072 28 L CA 3.867 58.419 54.840 -0.480 0.000 0.744 28 L CB -0.288 41.271 42.059 -0.834 0.000 0.895 28 L HN 0.609 8.533 8.230 -0.341 0.102 0.433 29 G N -1.716 106.879 108.800 -0.341 0.000 2.469 29 G HA2 -0.480 3.409 3.960 -0.120 0.000 0.220 29 G HA3 -0.480 3.473 3.960 -0.116 -0.062 0.220 29 G C 0.647 175.537 174.900 -0.017 0.000 1.136 29 G CA 2.119 47.131 45.100 -0.147 0.000 0.759 29 G HN -0.313 7.683 8.290 -0.353 0.082 0.562 30 M N 0.668 120.243 119.600 -0.041 0.000 2.077 30 M HA -0.252 4.243 4.480 0.024 0.000 0.261 30 M C 2.422 178.748 176.300 0.044 0.000 1.070 30 M CA 3.048 58.351 55.300 0.005 0.000 1.125 30 M CB 0.174 32.766 32.600 -0.013 0.000 1.339 30 M HN -0.789 7.347 8.290 -0.091 0.099 0.409 31 V N 1.153 121.084 119.914 0.028 0.000 2.282 31 V HA -0.451 3.710 4.120 0.069 0.000 0.249 31 V C 1.906 178.124 176.094 0.207 0.000 1.057 31 V CA 4.700 67.050 62.300 0.084 0.000 1.032 31 V CB -0.429 31.422 31.823 0.048 0.000 0.645 31 V HN 0.449 8.506 8.190 -0.034 0.113 0.447 32 W N -5.722 115.569 121.300 -0.016 0.000 2.387 32 W HA -0.177 4.480 4.660 -0.005 0.000 0.272 32 W C 0.035 176.551 176.519 -0.005 0.000 1.224 32 W CA 1.518 58.858 57.345 -0.008 0.000 1.210 32 W CB -0.648 28.808 29.460 -0.007 0.000 1.125 32 W HN 0.114 8.320 8.180 0.232 0.113 0.572 33 N N 0.117 118.937 118.700 0.200 0.000 2.427 33 N HA 0.103 4.907 4.740 0.107 0.000 0.269 33 N C -0.332 175.223 175.510 0.074 0.000 1.235 33 N CA -2.209 50.907 53.050 0.111 0.000 0.934 33 N CB 0.880 39.415 38.487 0.079 0.000 1.121 33 N HN -0.565 7.732 8.380 0.182 0.192 0.480 34 P HA 0.027 4.658 4.420 0.028 -0.194 0.225 34 P C 0.205 177.519 177.300 0.024 0.000 1.148 34 P CA 1.437 64.552 63.100 0.026 0.000 0.779 34 P CB 0.138 31.841 31.700 0.005 0.000 0.780 35 E N -2.359 117.858 120.200 0.027 0.000 2.204 35 E HA -0.257 4.103 4.350 0.017 0.000 0.195 35 E C 1.146 177.760 176.600 0.024 0.000 0.990 35 E CA 2.192 58.605 56.400 0.022 0.000 0.821 35 E CB 0.094 29.807 29.700 0.022 0.000 0.750 35 E HN -0.110 8.575 8.360 0.032 -0.306 0.477 36 L N -2.329 118.913 121.223 0.031 0.000 2.356 36 L HA 0.045 4.399 4.340 0.024 0.000 0.193 36 L C 0.179 177.068 176.870 0.033 0.000 1.087 36 L CA 1.414 56.273 54.840 0.030 0.000 0.817 36 L CB 1.684 43.763 42.059 0.033 0.000 1.035 36 L HN -0.256 7.851 8.230 0.040 0.147 0.482 37 c N -0.322 118.304 118.600 0.043 0.000 2.362 37 c HA 0.551 5.142 4.570 0.035 0.000 0.309 37 c C -1.630 172.482 174.090 0.037 0.000 1.110 37 c CA -3.261 53.094 56.329 0.043 0.000 1.485 37 c CB 0.161 42.706 42.510 0.059 0.000 1.949 37 c HN -0.353 7.909 8.230 0.053 0.000 0.419 38 P HA 0.000 4.424 4.420 0.007 0.000 0.000 38 P CA 0.000 63.106 63.100 0.010 0.000 0.000 38 P CB 0.000 31.704 31.700 0.006 0.000 0.000