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 1kal_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWPVcTRNGL PVcGETcVGG TcNTPGcTc 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 S HA 0.000 4.507 4.470 0.062 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 W N 7.408 128.708 121.300 -0.000 0.000 2.285 2 W HA -0.382 4.278 4.660 -0.000 0.000 0.361 2 W C -1.652 174.867 176.519 -0.000 0.000 1.651 2 W CA 4.585 61.929 57.345 -0.000 0.000 1.687 2 W CB -2.262 27.198 29.460 -0.000 0.000 0.965 2 W HN 0.554 8.877 8.180 0.239 0.000 0.471 3 P HA 0.169 4.011 4.420 -1.112 -0.090 0.267 3 P C -1.412 175.546 177.300 -0.569 0.000 1.289 3 P CA -0.121 62.188 63.100 -1.319 0.000 0.866 3 P CB 0.564 30.986 31.700 -2.129 0.000 1.309 4 V N 0.109 119.799 119.914 -0.373 0.000 3.078 4 V HA 0.246 4.250 4.120 -0.195 0.000 0.311 4 V C -1.944 174.076 176.094 -0.124 0.000 1.138 4 V CA -1.508 60.666 62.300 -0.209 0.000 1.007 4 V CB 3.653 35.369 31.823 -0.178 0.000 1.045 4 V HN 0.222 8.149 8.190 -0.359 0.048 0.432 5 c N 3.298 121.844 118.600 -0.089 0.000 2.265 5 c HA 0.957 5.729 4.570 -0.048 -0.230 0.332 5 c C 0.627 174.690 174.090 -0.045 0.000 1.248 5 c CA -1.045 55.251 56.329 -0.055 0.000 1.727 5 c CB -1.149 41.334 42.510 -0.046 0.000 2.348 5 c HN 0.223 8.397 8.230 -0.093 0.000 0.519 6 T N 2.308 116.841 114.554 -0.034 0.000 2.905 6 T HA 0.430 4.844 4.350 -0.028 -0.082 0.283 6 T C -1.447 173.243 174.700 -0.017 0.000 1.031 6 T CA -2.120 59.964 62.100 -0.026 0.000 1.002 6 T CB 2.945 71.800 68.868 -0.022 0.000 1.200 6 T HN 0.992 9.108 8.240 -0.031 0.106 0.560 7 R N 1.190 121.682 120.500 -0.014 0.000 2.443 7 R HA 0.238 4.573 4.340 -0.008 0.000 0.287 7 R C -0.462 175.835 176.300 -0.006 0.000 1.425 7 R CA -0.449 55.645 56.100 -0.009 0.000 1.300 7 R CB 0.791 31.085 30.300 -0.010 0.000 1.129 7 R HN 0.114 8.322 8.270 -0.015 0.053 0.577 8 N N 4.314 123.011 118.700 -0.004 0.000 2.714 8 N HA -0.272 4.468 4.740 0.001 0.000 0.253 8 N C -0.363 175.147 175.510 -0.001 0.000 1.024 8 N CA 1.253 54.303 53.050 -0.001 0.000 0.726 8 N CB -1.960 36.527 38.487 -0.000 0.000 0.908 8 N HN 0.803 9.180 8.380 -0.004 0.000 0.542 9 G N -5.872 102.927 108.800 -0.002 0.000 2.238 9 G HA2 -0.431 3.530 3.960 0.001 0.000 0.217 9 G HA3 -0.431 3.530 3.960 0.001 0.000 0.217 9 G C -1.056 173.840 174.900 -0.007 0.000 0.996 9 G CA -0.035 45.065 45.100 -0.001 0.000 0.632 9 G HN 0.081 8.369 8.290 -0.003 0.000 0.503 10 L N 2.131 123.348 121.223 -0.010 0.000 2.277 10 L HA 0.394 4.726 4.340 -0.013 0.000 0.284 10 L C -1.793 175.065 176.870 -0.020 0.000 1.028 10 L CA -3.428 51.404 54.840 -0.013 0.000 0.835 10 L CB 0.886 42.939 42.059 -0.010 0.000 1.215 10 L HN -0.653 7.390 8.230 -0.008 0.182 0.425 11 P HA -0.107 4.528 4.420 -0.041 -0.240 0.250 11 P C -0.931 176.352 177.300 -0.029 0.000 1.161 11 P CA 0.334 63.412 63.100 -0.036 0.000 0.863 11 P CB -0.660 31.012 31.700 -0.047 0.000 0.827 12 V N 3.849 123.747 119.914 -0.026 0.000 3.382 12 V HA 0.109 4.216 4.120 -0.021 0.000 0.296 12 V C 0.250 176.331 176.094 -0.021 0.000 1.529 12 V CA 0.828 63.115 62.300 -0.021 0.000 1.048 12 V CB 0.891 32.705 31.823 -0.016 0.000 0.878 12 V HN -0.150 8.024 8.190 -0.028 0.000 0.442 13 c N 0.524 119.109 118.600 -0.026 0.000 2.538 13 c HA 0.097 4.655 4.570 -0.020 0.000 0.281 13 c C 1.098 175.173 174.090 -0.026 0.000 1.320 13 c CA 0.841 57.155 56.329 -0.024 0.000 1.714 13 c CB 0.233 42.727 42.510 -0.027 0.000 2.095 13 c HN -0.478 7.734 8.230 -0.030 0.000 0.497 14 G N -0.630 108.150 108.800 -0.033 0.000 2.238 14 G HA2 -0.235 3.704 3.960 -0.035 0.000 0.217 14 G HA3 -0.235 3.708 3.960 -0.027 0.000 0.217 14 G C -1.481 173.395 174.900 -0.039 0.000 0.996 14 G CA -0.196 44.884 45.100 -0.033 0.000 0.632 14 G HN 0.290 8.557 8.290 -0.038 0.000 0.503 15 E N 0.253 120.429 120.200 -0.041 0.000 2.254 15 E HA 0.325 4.649 4.350 -0.042 0.000 0.261 15 E C -1.654 174.907 176.600 -0.066 0.000 1.051 15 E CA -1.606 54.767 56.400 -0.045 0.000 0.902 15 E CB 1.878 31.557 29.700 -0.035 0.000 1.168 15 E HN -0.179 8.076 8.360 -0.038 0.083 0.423 16 T N -2.966 111.545 114.554 -0.073 0.000 2.926 16 T HA 0.324 4.633 4.350 -0.134 -0.040 0.289 16 T C -1.047 173.595 174.700 -0.096 0.000 1.054 16 T CA -1.800 60.233 62.100 -0.111 0.000 1.015 16 T CB 2.831 71.622 68.868 -0.129 0.000 1.167 16 T HN -0.001 8.204 8.240 -0.058 0.000 0.526 17 c N 0.397 118.916 118.600 -0.136 0.000 3.151 17 c HA 0.593 5.229 4.570 -0.040 -0.090 0.249 17 c C 0.791 174.839 174.090 -0.069 0.000 2.249 17 c CA -1.463 54.820 56.329 -0.077 0.000 1.517 17 c CB -0.893 41.585 42.510 -0.053 0.000 2.989 17 c HN 0.169 8.184 8.230 -0.215 0.086 0.476 18 V N 4.444 124.300 119.914 -0.095 0.000 2.278 18 V HA -0.461 3.587 4.120 -0.119 0.000 0.251 18 V C 2.079 178.337 176.094 0.274 0.000 1.062 18 V CA 4.622 66.964 62.300 0.070 0.000 1.038 18 V CB -0.270 31.614 31.823 0.101 0.000 0.646 18 V HN 0.115 8.237 8.190 -0.113 0.000 0.447 19 G N -3.361 105.523 108.800 0.140 0.000 2.475 19 G HA2 -0.299 3.735 3.960 0.123 0.000 0.220 19 G HA3 -0.299 3.708 3.960 0.078 0.000 0.220 19 G C 0.411 175.393 174.900 0.136 0.000 1.125 19 G CA 1.154 46.325 45.100 0.120 0.000 0.755 19 G HN 0.167 8.499 8.290 0.080 0.006 0.565 20 G N -2.696 106.188 108.800 0.140 0.000 2.173 20 G HA2 -0.151 3.953 3.960 0.194 0.000 0.142 20 G HA3 -0.151 3.885 3.960 0.126 0.000 0.142 20 G C -1.728 173.214 174.900 0.070 0.000 1.019 20 G CA -0.540 44.641 45.100 0.135 0.000 0.699 20 G HN -0.139 8.060 8.290 0.111 0.157 0.495 21 T N -3.829 110.751 114.554 0.043 0.000 2.900 21 T HA 0.253 4.616 4.350 0.022 0.000 0.303 21 T C -1.951 172.751 174.700 0.003 0.000 1.142 21 T CA -1.534 60.579 62.100 0.021 0.000 1.007 21 T CB 2.520 71.401 68.868 0.021 0.000 1.156 21 T HN -0.693 7.572 8.240 0.042 0.000 0.490 22 c N 2.502 121.100 118.600 -0.003 0.000 2.562 22 c HA 0.369 4.928 4.570 -0.018 0.000 0.332 22 c C -1.273 172.813 174.090 -0.007 0.000 1.201 22 c CA -2.132 54.189 56.329 -0.012 0.000 1.803 22 c CB 1.892 44.391 42.510 -0.018 0.000 2.328 22 c HN 0.501 8.732 8.230 0.002 0.000 0.500 23 N N 2.793 121.487 118.700 -0.010 0.000 2.467 23 N HA 0.128 4.866 4.740 -0.004 0.000 0.278 23 N C -1.765 173.740 175.510 -0.008 0.000 1.306 23 N CA 0.255 53.301 53.050 -0.007 0.000 0.905 23 N CB 0.868 39.352 38.487 -0.006 0.000 1.236 23 N HN 0.451 9.108 8.380 -0.014 -0.286 0.509 24 T N 0.804 115.352 114.554 -0.009 0.000 3.226 24 T HA 0.373 4.718 4.350 -0.008 0.000 0.378 24 T C -2.214 172.481 174.700 -0.008 0.000 1.380 24 T CA -2.974 59.121 62.100 -0.010 0.000 1.396 24 T CB 0.200 69.060 68.868 -0.013 0.000 1.044 24 T HN -0.557 7.604 8.240 -0.010 0.073 0.586 25 P HA -0.334 4.084 4.420 -0.003 0.000 0.252 25 P C 0.275 177.573 177.300 -0.005 0.000 1.147 25 P CA 1.521 64.619 63.100 -0.004 0.000 0.779 25 P CB -0.171 31.527 31.700 -0.003 0.000 0.733 26 G N 3.269 112.066 108.800 -0.005 0.000 2.797 26 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.195 26 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.195 26 G C -0.863 174.033 174.900 -0.007 0.000 1.026 26 G CA -0.448 44.648 45.100 -0.005 0.000 0.759 26 G HN 0.306 8.594 8.290 -0.004 0.000 0.475 27 c N 1.646 120.241 118.600 -0.008 0.000 2.365 27 c HA 0.643 5.352 4.570 -0.011 -0.146 0.349 27 c C -1.086 172.999 174.090 -0.009 0.000 1.191 27 c CA -0.298 56.025 56.329 -0.011 0.000 2.114 27 c CB 1.402 43.903 42.510 -0.016 0.000 2.367 27 c HN 0.160 8.326 8.230 -0.009 0.059 0.530 28 T N 0.269 114.818 114.554 -0.009 0.000 2.938 28 T HA 0.322 4.671 4.350 -0.002 0.000 0.285 28 T C -1.562 173.133 174.700 -0.009 0.000 1.028 28 T CA -1.924 60.174 62.100 -0.004 0.000 1.005 28 T CB 1.929 70.797 68.868 -0.000 0.000 1.157 28 T HN 0.543 8.670 8.240 -0.011 0.107 0.550 29 c N 0.000 118.600 118.600 -0.000 0.000 0.000 29 c HA 0.000 4.715 4.570 -0.026 -0.161 0.000 29 c CA 0.000 56.327 56.329 -0.004 0.000 0.000 29 c CB 0.000 42.514 42.510 0.006 0.000 0.000 29 c HN 0.000 8.234 8.230 0.007 0.000 0.000