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 1n1u_19_A DATA FIRST_RESID 1 DATA SEQUENCE AGETcVGGTc NTPGATcSWP VcTRNGLPV 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 4.304 4.320 -0.026 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 G N 3.109 111.890 108.800 -0.032 0.000 2.358 2 G HA2 -0.354 3.584 3.960 -0.036 0.000 0.224 2 G HA3 -0.354 3.590 3.960 -0.028 0.000 0.224 2 G C -0.761 174.115 174.900 -0.041 0.000 1.073 2 G CA -0.129 44.951 45.100 -0.034 0.000 0.635 2 G HN 0.400 8.668 8.290 -0.036 0.000 0.509 3 E N 4.542 124.719 120.200 -0.038 0.000 2.223 3 E HA 0.109 4.434 4.350 -0.040 0.000 0.282 3 E C -0.953 175.610 176.600 -0.062 0.000 1.046 3 E CA -0.768 55.607 56.400 -0.042 0.000 0.857 3 E CB 0.559 30.242 29.700 -0.029 0.000 1.055 3 E HN -0.327 7.929 8.360 -0.033 0.085 0.409 4 T N 2.004 116.510 114.554 -0.078 0.000 2.925 4 T HA 0.230 4.561 4.350 -0.138 -0.064 0.285 4 T C -1.490 173.139 174.700 -0.119 0.000 1.021 4 T CA -1.590 60.434 62.100 -0.126 0.000 1.042 4 T CB 1.987 70.759 68.868 -0.160 0.000 1.037 4 T HN 0.101 8.301 8.240 -0.066 0.000 0.481 5 c N 4.897 123.394 118.600 -0.171 0.000 2.513 5 c HA 0.509 5.208 4.570 -0.042 -0.154 0.281 5 c C 1.359 175.349 174.090 -0.166 0.000 1.501 5 c CA -1.588 54.683 56.329 -0.097 0.000 1.749 5 c CB -1.715 40.788 42.510 -0.012 0.000 2.955 5 c HN 0.281 8.282 8.230 -0.251 0.080 0.532 6 V N 4.151 123.908 119.914 -0.262 0.000 2.407 6 V HA -0.329 3.346 4.120 -0.742 0.000 0.248 6 V C 1.248 177.469 176.094 0.212 0.000 1.055 6 V CA 3.507 65.670 62.300 -0.229 0.000 1.049 6 V CB -0.030 31.679 31.823 -0.189 0.000 0.662 6 V HN 0.213 8.199 8.190 -0.224 0.070 0.455 7 G N -4.859 104.009 108.800 0.113 0.000 3.124 7 G HA2 -0.024 4.032 3.960 0.160 0.000 0.212 7 G HA3 -0.024 3.984 3.960 0.081 0.000 0.212 7 G C 0.008 174.996 174.900 0.147 0.000 1.181 7 G CA -0.634 44.545 45.100 0.133 0.000 0.803 7 G HN 0.292 8.592 8.290 0.033 0.010 0.529 8 G N -0.629 108.299 108.800 0.213 0.000 2.168 8 G HA2 -0.362 3.757 3.960 0.265 0.000 0.257 8 G HA3 -0.362 3.692 3.960 0.157 0.000 0.257 8 G C -1.767 173.196 174.900 0.104 0.000 0.997 8 G CA 1.005 46.218 45.100 0.188 0.000 0.708 8 G HN -0.243 7.976 8.290 0.260 0.226 0.520 9 T N -6.074 108.525 114.554 0.076 0.000 2.932 9 T HA 0.103 4.479 4.350 0.044 0.000 0.318 9 T C -1.121 173.594 174.700 0.025 0.000 1.265 9 T CA -2.561 59.566 62.100 0.045 0.000 1.036 9 T CB 2.511 71.400 68.868 0.036 0.000 1.209 9 T HN -0.866 7.373 8.240 0.078 0.048 0.484 10 c N 1.551 120.162 118.600 0.017 0.000 2.423 10 c HA 0.364 4.932 4.570 -0.003 0.000 0.378 10 c C -0.005 174.087 174.090 0.003 0.000 1.244 10 c CA -0.849 55.482 56.329 0.004 0.000 1.978 10 c CB 2.517 45.028 42.510 0.003 0.000 2.252 10 c HN 0.514 8.756 8.230 0.020 0.000 0.526 11 N N -0.381 118.317 118.700 -0.002 0.000 2.415 11 N HA 0.155 4.896 4.740 0.001 0.000 0.174 11 N C 0.443 175.952 175.510 -0.001 0.000 1.048 11 N CA 1.118 54.167 53.050 -0.002 0.000 0.895 11 N CB 1.440 39.924 38.487 -0.005 0.000 1.036 11 N HN 0.598 9.257 8.380 -0.007 -0.283 0.449 12 T N 4.501 119.054 114.554 -0.002 0.000 2.779 12 T HA 0.255 4.605 4.350 -0.001 0.000 0.296 12 T C -2.120 172.581 174.700 0.002 0.000 0.938 12 T CA -0.354 61.745 62.100 -0.001 0.000 1.119 12 T CB 0.170 69.037 68.868 -0.003 0.000 0.891 12 T HN -0.020 8.672 8.240 -0.004 -0.455 0.526 13 P HA -0.145 4.277 4.420 0.005 0.000 0.268 13 P C 0.480 177.783 177.300 0.004 0.000 1.204 13 P CA 0.083 63.185 63.100 0.003 0.000 0.768 13 P CB 0.174 31.875 31.700 0.003 0.000 0.842 14 G N 3.291 112.095 108.800 0.006 0.000 2.221 14 G HA2 -0.352 3.612 3.960 0.007 0.000 0.265 14 G HA3 -0.352 3.611 3.960 0.005 0.000 0.265 14 G C -1.044 173.860 174.900 0.006 0.000 1.041 14 G CA 0.222 45.326 45.100 0.006 0.000 0.807 14 G HN 0.344 8.638 8.290 0.006 0.000 0.502 15 A N -1.167 121.657 122.820 0.007 0.000 2.312 15 A HA 0.291 4.615 4.320 0.006 0.000 0.328 15 A C -0.842 176.749 177.584 0.012 0.000 1.158 15 A CA -0.923 51.118 52.037 0.007 0.000 0.821 15 A CB 1.821 20.824 19.000 0.004 0.000 1.170 15 A HN -0.672 7.464 8.150 0.008 0.018 0.490 16 T N 1.629 116.191 114.554 0.013 0.000 2.913 16 T HA 0.145 4.508 4.350 0.021 0.000 0.287 16 T C -0.539 174.176 174.700 0.025 0.000 1.008 16 T CA 0.238 62.350 62.100 0.019 0.000 1.067 16 T CB 1.442 70.321 68.868 0.018 0.000 0.996 16 T HN 0.540 8.697 8.240 0.010 0.090 0.513 17 c N 5.243 123.866 118.600 0.039 0.000 2.350 17 c HA 0.229 4.825 4.570 0.044 0.000 0.348 17 c C -1.138 172.995 174.090 0.071 0.000 1.260 17 c CA -1.131 55.233 56.329 0.058 0.000 1.966 17 c CB 0.488 43.048 42.510 0.082 0.000 2.380 17 c HN 0.561 8.814 8.230 0.039 0.000 0.535 18 S N 7.097 122.843 115.700 0.076 0.000 2.407 18 S HA 0.222 4.756 4.470 0.107 0.000 0.166 18 S C -1.432 173.240 174.600 0.121 0.000 1.445 18 S CA -0.705 57.548 58.200 0.089 0.000 1.260 18 S CB 0.050 63.277 63.200 0.046 0.000 1.401 18 S HN 0.849 9.192 8.310 0.056 0.000 0.379 19 W N 6.457 127.757 121.300 -0.000 0.000 2.601 19 W HA -0.228 4.462 4.660 -0.000 -0.030 0.333 19 W C -1.515 175.004 176.519 -0.000 0.000 1.080 19 W CA 1.409 58.754 57.345 -0.000 0.000 1.212 19 W CB 0.483 29.943 29.460 -0.000 0.000 1.127 19 W HN -0.009 8.358 8.180 0.313 0.000 0.558 20 P HA 0.242 3.699 4.420 -1.605 0.000 0.248 20 P C -2.125 174.902 177.300 -0.457 0.000 1.708 20 P CA -0.361 62.149 63.100 -0.984 0.000 1.062 20 P CB -0.243 30.665 31.700 -1.320 0.000 1.562 21 V N -4.904 114.883 119.914 -0.211 0.000 3.126 21 V HA 0.406 4.556 4.120 -0.153 -0.122 0.314 21 V C -2.060 173.998 176.094 -0.059 0.000 1.138 21 V CA -2.770 59.455 62.300 -0.126 0.000 1.034 21 V CB 3.542 35.313 31.823 -0.087 0.000 1.075 21 V HN 0.085 8.044 8.190 -0.125 0.156 0.442 22 c N -0.224 118.350 118.600 -0.044 0.000 2.391 22 c HA 0.789 5.461 4.570 -0.004 -0.104 0.339 22 c C -0.070 174.014 174.090 -0.010 0.000 1.205 22 c CA -1.160 55.159 56.329 -0.018 0.000 1.937 22 c CB 1.338 43.837 42.510 -0.018 0.000 2.341 22 c HN 0.355 8.553 8.230 -0.054 0.000 0.516 23 T N -1.198 113.357 114.554 0.001 0.000 2.865 23 T HA 0.643 5.165 4.350 -0.002 -0.173 0.294 23 T C -2.050 172.652 174.700 0.004 0.000 1.119 23 T CA -1.601 60.500 62.100 0.003 0.000 1.007 23 T CB 3.210 72.082 68.868 0.008 0.000 1.225 23 T HN 1.180 9.311 8.240 0.007 0.113 0.515 24 R N 0.756 121.258 120.500 0.004 0.000 2.508 24 R HA 0.313 4.656 4.340 0.006 0.000 0.283 24 R C -0.651 175.651 176.300 0.004 0.000 1.120 24 R CA -0.193 55.909 56.100 0.004 0.000 0.958 24 R CB 2.804 33.105 30.300 0.002 0.000 1.215 24 R HN 0.776 8.926 8.270 0.003 0.121 0.427 25 N N 7.623 126.326 118.700 0.005 0.000 2.735 25 N HA -0.304 4.439 4.740 0.006 0.000 0.248 25 N C -0.218 175.295 175.510 0.005 0.000 1.083 25 N CA 0.925 53.978 53.050 0.005 0.000 0.703 25 N CB -0.807 37.682 38.487 0.004 0.000 1.005 25 N HN 1.067 9.451 8.380 0.006 0.000 0.550 26 G N -6.126 102.678 108.800 0.007 0.000 2.162 26 G HA2 -0.419 3.547 3.960 0.009 0.000 0.260 26 G HA3 -0.419 3.546 3.960 0.007 0.000 0.260 26 G C -0.648 174.255 174.900 0.005 0.000 0.976 26 G CA 0.083 45.188 45.100 0.007 0.000 0.655 26 G HN 0.280 8.559 8.290 0.008 0.016 0.533 27 L N 0.615 121.840 121.223 0.004 0.000 2.313 27 L HA 0.411 4.752 4.340 0.002 0.000 0.283 27 L C -2.256 174.613 176.870 -0.000 0.000 1.013 27 L CA -3.434 51.407 54.840 0.001 0.000 0.816 27 L CB 1.347 43.406 42.059 0.000 0.000 1.236 27 L HN -0.443 7.589 8.230 0.004 0.200 0.419 28 P HA 0.030 4.557 4.420 -0.005 -0.111 0.271 28 P C -0.853 176.441 177.300 -0.010 0.000 1.216 28 P CA -0.371 62.726 63.100 -0.006 0.000 0.776 28 P CB 0.392 32.088 31.700 -0.008 0.000 0.881 29 V N 0.000 119.906 119.914 -0.013 0.000 0.000 29 V HA 0.000 4.081 4.120 -0.012 0.031 0.000 29 V CA 0.000 62.291 62.300 -0.015 0.000 0.000 29 V CB 0.000 31.814 31.823 -0.014 0.000 0.000 29 V HN 0.000 8.078 8.190 -0.014 0.104 0.000