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 2eyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.369 4.350 0.032 0.000 0.228 1 T C 0.000 174.709 174.700 0.015 0.000 1.109 1 T CA 0.000 62.115 62.100 0.025 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 T N 7.620 122.188 114.554 0.022 0.000 2.744 2 T HA 0.706 5.237 4.350 -0.052 -0.212 0.291 2 T C -0.596 174.062 174.700 -0.070 0.000 0.957 2 T CA -1.463 60.620 62.100 -0.028 0.000 1.002 2 T CB 0.866 69.754 68.868 0.032 0.000 0.919 2 T HN 0.124 8.390 8.240 0.043 0.000 0.468 3 c N 9.614 128.143 118.600 -0.119 0.000 2.340 3 c HA 0.770 5.452 4.570 -0.033 -0.132 0.323 3 c C -1.772 172.223 174.090 -0.157 0.000 1.260 3 c CA -1.187 55.088 56.329 -0.090 0.000 1.464 3 c CB 0.767 43.233 42.510 -0.073 0.000 2.156 3 c HN 0.988 9.130 8.230 -0.146 0.000 0.476 4 c N 3.997 122.538 118.600 -0.100 0.000 2.880 4 c HA 0.419 4.907 4.570 -0.138 0.000 0.320 4 c C -2.586 171.511 174.090 0.012 0.000 1.176 4 c CA -1.787 54.476 56.329 -0.109 0.000 1.390 4 c CB 4.243 46.632 42.510 -0.202 0.000 1.846 4 c HN 0.714 8.921 8.230 -0.037 0.000 0.478 5 P HA 0.465 5.154 4.420 0.123 -0.195 0.240 5 P C -1.722 175.600 177.300 0.037 0.000 1.854 5 P CA -0.789 62.373 63.100 0.104 0.000 1.081 5 P CB -0.618 31.200 31.700 0.198 0.000 1.646 6 S N -1.038 114.668 115.700 0.011 0.000 2.543 6 S HA 0.189 4.665 4.470 0.009 0.000 0.273 6 S C 0.027 174.633 174.600 0.010 0.000 1.152 6 S CA -1.471 56.732 58.200 0.005 0.000 0.910 6 S CB 1.989 65.186 63.200 -0.006 0.000 1.105 6 S HN -0.856 7.390 8.310 0.002 0.066 0.465 7 I N 6.504 127.082 120.570 0.015 0.000 2.493 7 I HA -0.215 3.972 4.170 0.028 0.000 0.254 7 I C 0.999 177.134 176.117 0.029 0.000 1.160 7 I CA 2.670 63.983 61.300 0.023 0.000 1.445 7 I CB 0.058 38.069 38.000 0.019 0.000 1.086 7 I HN 0.782 8.998 8.210 0.012 0.000 0.433 8 V N -1.346 118.581 119.914 0.021 0.000 2.788 8 V HA -0.139 3.999 4.120 0.030 0.000 0.251 8 V C 0.834 176.946 176.094 0.030 0.000 1.068 8 V CA 2.760 65.075 62.300 0.024 0.000 1.090 8 V CB -0.533 31.297 31.823 0.013 0.000 0.710 8 V HN -0.414 7.742 8.190 0.013 0.041 0.467 9 A N 0.046 122.876 122.820 0.018 0.000 1.861 9 A HA -0.013 4.318 4.320 0.018 0.000 0.212 9 A C 1.781 179.408 177.584 0.071 0.000 1.199 9 A CA 2.691 54.737 52.037 0.014 0.000 0.613 9 A CB -0.383 18.593 19.000 -0.040 0.000 0.846 9 A HN -0.719 7.301 8.150 0.009 0.135 0.446 10 R N -1.134 119.399 120.500 0.056 0.000 2.117 10 R HA -0.363 4.054 4.340 0.128 0.000 0.243 10 R C 2.109 178.529 176.300 0.200 0.000 1.143 10 R CA 2.899 59.074 56.100 0.124 0.000 0.968 10 R CB -0.575 29.770 30.300 0.074 0.000 0.863 10 R HN 0.219 8.502 8.270 0.022 0.000 0.444 11 S N -1.391 114.383 115.700 0.123 0.000 2.344 11 S HA -0.295 4.409 4.470 0.094 -0.178 0.217 11 S C 1.717 176.384 174.600 0.111 0.000 1.033 11 S CA 2.968 61.228 58.200 0.100 0.000 1.017 11 S CB -0.251 62.988 63.200 0.065 0.000 0.941 11 S HN -0.281 8.068 8.310 0.090 0.015 0.430 12 N N 1.797 120.567 118.700 0.118 0.000 2.364 12 N HA -0.297 4.492 4.740 0.083 0.000 0.183 12 N C 2.014 177.618 175.510 0.157 0.000 1.022 12 N CA 2.316 55.437 53.050 0.118 0.000 0.883 12 N CB -0.436 38.125 38.487 0.123 0.000 0.965 12 N HN -0.703 7.741 8.380 0.107 0.000 0.438 13 F N 2.198 122.173 119.950 0.042 0.000 2.046 13 F HA -0.400 4.163 4.527 0.060 0.000 0.297 13 F C 0.909 176.730 175.800 0.035 0.000 1.123 13 F CA 3.395 61.421 58.000 0.042 0.000 1.199 13 F CB 0.381 39.398 39.000 0.028 0.000 0.972 13 F HN -0.067 8.390 8.300 0.304 0.025 0.474 14 N N -1.295 117.349 118.700 -0.092 0.000 2.270 14 N HA -0.354 4.112 4.740 -0.457 0.000 0.181 14 N C 2.146 177.578 175.510 -0.130 0.000 1.016 14 N CA 2.971 55.898 53.050 -0.204 0.000 0.870 14 N CB 0.157 38.628 38.487 -0.027 0.000 0.979 14 N HN -0.359 8.128 8.380 0.179 0.000 0.431 15 V N 0.376 120.262 119.914 -0.047 0.000 2.515 15 V HA -0.361 3.740 4.120 -0.031 0.000 0.250 15 V C 2.386 178.451 176.094 -0.048 0.000 1.058 15 V CA 3.694 65.977 62.300 -0.029 0.000 1.064 15 V CB -0.270 31.558 31.823 0.010 0.000 0.675 15 V HN 0.091 8.267 8.190 0.002 0.015 0.461 16 c N -0.281 118.280 118.600 -0.066 0.000 2.446 16 c HA -0.232 4.317 4.570 -0.035 0.000 0.279 16 c C 1.076 175.102 174.090 -0.106 0.000 1.366 16 c CA 1.909 58.200 56.329 -0.064 0.000 1.763 16 c CB -2.467 40.025 42.510 -0.030 0.000 1.929 16 c HN -0.060 7.994 8.230 -0.071 0.134 0.509 17 R N -1.414 118.982 120.500 -0.173 0.000 2.236 17 R HA 0.048 4.653 4.340 -0.147 -0.354 0.208 17 R C 1.308 177.548 176.300 -0.100 0.000 1.036 17 R CA 1.355 57.355 56.100 -0.166 0.000 1.001 17 R CB -0.742 29.410 30.300 -0.247 0.000 0.896 17 R HN -0.665 7.329 8.270 -0.217 0.145 0.464 18 L N -0.895 120.280 121.223 -0.080 0.000 2.005 18 L HA -0.151 4.158 4.340 -0.052 0.000 0.207 18 L C -0.215 176.631 176.870 -0.041 0.000 1.072 18 L CA 3.160 57.968 54.840 -0.053 0.000 0.744 18 L CB -2.175 39.860 42.059 -0.041 0.000 0.895 18 L HN -0.727 7.280 8.230 -0.085 0.172 0.433 19 P HA -0.051 4.354 4.420 -0.026 0.000 0.234 19 P C -0.307 176.974 177.300 -0.032 0.000 1.167 19 P CA 0.295 63.376 63.100 -0.031 0.000 0.763 19 P CB 0.184 31.867 31.700 -0.029 0.000 0.835 20 G N -1.579 107.198 108.800 -0.039 0.000 2.155 20 G HA2 -0.208 3.730 3.960 -0.037 0.000 0.135 20 G HA3 -0.208 3.735 3.960 -0.029 0.000 0.135 20 G C -0.624 174.253 174.900 -0.038 0.000 1.023 20 G CA -0.364 44.714 45.100 -0.036 0.000 0.688 20 G HN -0.433 7.750 8.290 -0.047 0.080 0.499 21 T N 3.065 117.590 114.554 -0.048 0.000 2.767 21 T HA 0.403 4.731 4.350 -0.036 0.000 0.284 21 T C -2.281 172.384 174.700 -0.058 0.000 0.973 21 T CA -2.482 59.590 62.100 -0.047 0.000 0.996 21 T CB 0.503 69.343 68.868 -0.047 0.000 0.927 21 T HN -0.629 7.578 8.240 -0.056 0.000 0.456 22 P HA 0.001 4.394 4.420 -0.045 0.000 0.262 22 P C 0.684 177.958 177.300 -0.044 0.000 1.199 22 P CA -0.076 63.003 63.100 -0.035 0.000 0.763 22 P CB 0.261 31.956 31.700 -0.007 0.000 0.790 23 E N 6.463 126.600 120.200 -0.104 0.000 2.219 23 E HA -0.467 3.688 4.350 -0.325 0.000 0.198 23 E C 1.450 178.125 176.600 0.126 0.000 0.998 23 E CA 3.463 59.757 56.400 -0.177 0.000 0.818 23 E CB -1.362 28.129 29.700 -0.349 0.000 0.741 23 E HN 0.610 8.901 8.360 -0.115 0.000 0.477 24 A N -0.765 122.113 122.820 0.097 0.000 1.883 24 A HA -0.259 4.154 4.320 0.156 0.000 0.217 24 A C 1.942 179.593 177.584 0.113 0.000 1.186 24 A CA 3.253 55.360 52.037 0.116 0.000 0.624 24 A CB -0.838 18.201 19.000 0.066 0.000 0.822 24 A HN 0.350 8.508 8.150 0.044 0.019 0.444 25 L N -1.632 119.637 121.223 0.077 0.000 2.027 25 L HA -0.354 4.028 4.340 0.070 0.000 0.206 25 L C 1.949 178.894 176.870 0.124 0.000 1.074 25 L CA 2.690 57.574 54.840 0.073 0.000 0.745 25 L CB -0.009 42.069 42.059 0.032 0.000 0.898 25 L HN -0.443 7.723 8.230 0.050 0.094 0.433 26 c N -2.648 116.035 118.600 0.137 0.000 2.425 26 c HA -0.325 4.374 4.570 0.214 0.000 0.277 26 c C 2.131 176.437 174.090 0.360 0.000 1.280 26 c CA 2.560 59.023 56.329 0.224 0.000 1.744 26 c CB -2.471 40.116 42.510 0.129 0.000 1.989 26 c HN 0.070 8.351 8.230 0.085 0.000 0.491 27 A N 0.655 123.717 122.820 0.403 0.000 1.908 27 A HA -0.165 4.286 4.320 0.218 0.000 0.218 27 A C 1.676 179.336 177.584 0.126 0.000 1.181 27 A CA 3.453 55.653 52.037 0.272 0.000 0.627 27 A CB -0.689 18.452 19.000 0.234 0.000 0.818 27 A HN 0.635 8.891 8.150 0.386 0.125 0.445 28 T N -1.215 113.424 114.554 0.142 0.000 2.962 28 T HA -0.277 4.108 4.350 0.058 0.000 0.270 28 T C 0.532 175.319 174.700 0.145 0.000 1.088 28 T CA 3.922 66.084 62.100 0.104 0.000 1.127 28 T CB -0.099 68.826 68.868 0.094 0.000 0.883 28 T HN -0.439 7.787 8.240 0.167 0.113 0.493 29 Y N 0.696 121.024 120.300 0.047 0.000 2.262 29 Y HA -0.056 4.509 4.550 0.025 0.000 0.295 29 Y C 0.838 176.758 175.900 0.032 0.000 1.121 29 Y CA 2.227 60.350 58.100 0.038 0.000 1.144 29 Y CB 1.130 39.618 38.460 0.048 0.000 1.043 29 Y HN -0.537 7.756 8.280 0.293 0.163 0.528 30 T N -3.189 111.326 114.554 -0.065 0.000 2.821 30 T HA -0.220 3.919 4.350 -0.351 0.000 0.267 30 T C 1.747 176.347 174.700 -0.167 0.000 1.046 30 T CA 1.526 63.520 62.100 -0.176 0.000 1.139 30 T CB 1.401 70.255 68.868 -0.024 0.000 0.871 30 T HN -0.013 8.315 8.240 0.146 0.000 0.454 31 G N 1.067 109.798 108.800 -0.114 0.000 2.254 31 G HA2 -0.367 3.539 3.960 -0.091 0.000 0.225 31 G HA3 -0.367 3.518 3.960 -0.126 0.000 0.225 31 G C -0.625 174.184 174.900 -0.151 0.000 1.003 31 G CA 0.026 45.055 45.100 -0.118 0.000 0.622 31 G HN 0.181 8.433 8.290 -0.063 0.000 0.507 32 c N 2.629 121.106 118.600 -0.206 0.000 2.648 32 c HA -0.087 4.450 4.570 -0.260 -0.124 0.406 32 c C 0.981 174.907 174.090 -0.274 0.000 1.406 32 c CA 0.005 56.150 56.329 -0.308 0.000 1.610 32 c CB -2.454 39.723 42.510 -0.554 0.000 2.451 32 c HN -0.050 7.973 8.230 -0.195 0.091 0.608 33 I N 1.558 122.002 120.570 -0.211 0.000 2.577 33 I HA 0.440 4.550 4.170 -0.099 0.000 0.300 33 I C -1.431 174.620 176.117 -0.110 0.000 0.990 33 I CA -1.151 60.069 61.300 -0.134 0.000 1.283 33 I CB 2.231 40.160 38.000 -0.118 0.000 1.411 33 I HN -0.143 7.936 8.210 -0.219 0.000 0.515 34 I N 3.806 124.351 120.570 -0.043 0.000 2.390 34 I HA 0.589 4.955 4.170 -0.013 -0.204 0.283 34 I C 0.106 176.222 176.117 -0.001 0.000 1.016 34 I CA -1.265 60.034 61.300 -0.001 0.000 1.151 34 I CB 0.664 38.702 38.000 0.063 0.000 1.293 34 I HN 0.058 8.252 8.210 -0.026 0.000 0.458 35 I N 3.126 123.691 120.570 -0.008 0.000 2.693 35 I HA 0.614 4.781 4.170 -0.005 0.000 0.303 35 I C -1.910 174.210 176.117 0.005 0.000 1.025 35 I CA -3.679 57.617 61.300 -0.006 0.000 1.086 35 I CB 0.816 38.805 38.000 -0.019 0.000 1.268 35 I HN 0.647 8.749 8.210 -0.011 0.101 0.440 36 P HA -0.107 4.321 4.420 0.012 0.000 0.211 36 P C 0.546 177.851 177.300 0.009 0.000 1.179 36 P CA 1.680 64.785 63.100 0.009 0.000 0.910 36 P CB 0.076 31.780 31.700 0.007 0.000 0.785 37 G N -3.628 105.176 108.800 0.007 0.000 3.099 37 G HA2 0.015 3.982 3.960 0.011 0.000 0.151 37 G HA3 0.015 3.980 3.960 0.008 0.000 0.151 37 G C -1.557 173.348 174.900 0.008 0.000 1.265 37 G CA -1.924 43.181 45.100 0.008 0.000 0.981 37 G HN -0.381 7.911 8.290 0.004 0.000 0.601 38 A N -0.753 122.074 122.820 0.011 0.000 2.026 38 A HA -0.109 4.221 4.320 0.017 0.000 0.259 38 A C -0.621 176.977 177.584 0.023 0.000 1.374 38 A CA 0.194 52.240 52.037 0.015 0.000 0.717 38 A CB -0.716 18.288 19.000 0.008 0.000 1.187 38 A HN -0.067 8.090 8.150 0.010 0.000 0.296 39 T N 2.186 116.755 114.554 0.026 0.000 2.800 39 T HA -0.196 4.172 4.350 0.030 0.000 0.266 39 T C 0.169 174.898 174.700 0.049 0.000 0.939 39 T CA 0.425 62.544 62.100 0.031 0.000 1.199 39 T CB -1.133 67.749 68.868 0.023 0.000 0.899 39 T HN -0.140 8.113 8.240 0.021 0.000 0.555 40 c N 7.317 125.959 118.600 0.071 0.000 2.634 40 c HA -0.030 4.646 4.570 0.176 0.000 0.417 40 c C -0.385 173.762 174.090 0.094 0.000 1.334 40 c CA -1.767 54.646 56.329 0.140 0.000 1.829 40 c CB -1.051 41.570 42.510 0.185 0.000 2.665 40 c HN 0.013 8.277 8.230 0.056 0.000 0.614 41 P HA 0.016 4.422 4.420 -0.023 0.000 0.286 41 P C 0.395 177.651 177.300 -0.075 0.000 1.293 41 P CA -0.510 62.563 63.100 -0.044 0.000 0.770 41 P CB 0.854 32.479 31.700 -0.125 0.000 1.206 42 G N -3.526 105.217 108.800 -0.095 0.000 2.956 42 G HA2 -0.195 3.741 3.960 -0.039 0.000 0.207 42 G HA3 -0.195 3.727 3.960 -0.063 0.000 0.207 42 G C -0.476 174.360 174.900 -0.105 0.000 1.162 42 G CA 0.577 45.633 45.100 -0.073 0.000 0.796 42 G HN 0.222 8.453 8.290 -0.099 0.000 0.527 43 D N -3.491 116.780 120.400 -0.215 0.000 2.423 43 D HA 0.045 4.609 4.640 -0.127 0.000 0.208 43 D C 0.160 176.376 176.300 -0.140 0.000 1.068 43 D CA 0.602 54.459 54.000 -0.238 0.000 0.860 43 D CB 0.098 40.670 40.800 -0.381 0.000 0.992 43 D HN -0.179 7.920 8.370 -0.302 0.090 0.504 44 Y N -1.498 118.785 120.300 -0.028 0.000 2.458 44 Y HA 0.090 4.612 4.550 -0.046 0.000 0.256 44 Y C -0.177 175.699 175.900 -0.040 0.000 1.159 44 Y CA -1.607 56.470 58.100 -0.039 0.000 1.261 44 Y CB -0.450 37.986 38.460 -0.039 0.000 1.119 44 Y HN -0.564 7.493 8.280 -0.194 0.107 0.524 45 A N -2.233 120.638 122.820 0.085 0.000 2.460 45 A HA 0.106 4.457 4.320 0.050 0.000 0.258 45 A C -0.688 176.914 177.584 0.030 0.000 1.300 45 A CA -0.887 51.178 52.037 0.046 0.000 0.913 45 A CB 0.021 19.037 19.000 0.027 0.000 1.031 45 A HN -0.480 7.705 8.150 0.037 -0.012 0.512 46 N N 0.000 118.719 118.700 0.032 0.000 1.763 46 N HA 0.000 4.750 4.740 0.017 0.000 0.220 46 N CA 0.000 53.063 53.050 0.022 0.000 0.885 46 N CB 0.000 38.498 38.487 0.019 0.000 1.341 46 N HN 0.000 8.314 8.380 0.052 0.097 0.667