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 1cti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILMEc KKDSDcLAEc VcLEHGYcG 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 R HA 0.000 4.347 4.340 0.011 0.000 0.208 1 R C 0.000 176.306 176.300 0.010 0.000 0.893 1 R CA 0.000 56.106 56.100 0.010 0.000 0.921 1 R CB 0.000 30.305 30.300 0.009 0.000 0.687 2 V N 4.752 124.672 119.914 0.009 0.000 2.381 2 V HA 0.025 4.150 4.120 0.009 0.000 0.257 2 V C -2.425 173.675 176.094 0.010 0.000 1.057 2 V CA 0.002 62.307 62.300 0.009 0.000 1.013 2 V CB 0.025 31.852 31.823 0.007 0.000 1.069 2 V HN -0.409 7.786 8.190 0.008 0.000 0.484 3 c N 9.436 128.043 118.600 0.012 0.000 2.978 3 c HA 0.590 5.168 4.570 0.014 0.000 0.274 3 c C -2.233 171.866 174.090 0.015 0.000 1.087 3 c CA -3.452 52.886 56.329 0.015 0.000 1.453 3 c CB -0.483 42.040 42.510 0.020 0.000 1.838 3 c HN 0.095 8.333 8.230 0.012 0.000 0.470 4 P HA -0.155 4.271 4.420 0.009 0.000 0.267 4 P C -1.117 176.191 177.300 0.012 0.000 1.195 4 P CA -0.061 63.044 63.100 0.010 0.000 0.773 4 P CB 0.788 32.491 31.700 0.006 0.000 0.837 5 R N 1.421 121.928 120.500 0.011 0.000 2.459 5 R HA -0.143 4.208 4.340 0.019 0.000 0.301 5 R C -0.706 175.601 176.300 0.011 0.000 1.286 5 R CA 0.262 56.371 56.100 0.014 0.000 1.046 5 R CB -1.631 28.675 30.300 0.011 0.000 1.071 5 R HN 0.263 8.539 8.270 0.009 0.000 0.512 6 I N 3.192 123.771 120.570 0.014 0.000 2.730 6 I HA 0.121 4.292 4.170 0.001 0.000 0.298 6 I C -1.153 174.973 176.117 0.014 0.000 1.089 6 I CA -1.045 60.258 61.300 0.006 0.000 1.041 6 I CB 3.479 41.477 38.000 -0.002 0.000 1.235 6 I HN -0.300 7.923 8.210 0.020 0.000 0.423 7 L N 4.822 126.045 121.223 -0.001 0.000 2.335 7 L HA 0.275 4.649 4.340 0.057 0.000 0.268 7 L C -0.901 175.905 176.870 -0.106 0.000 1.037 7 L CA -0.715 54.126 54.840 0.002 0.000 0.895 7 L CB -0.894 41.179 42.059 0.023 0.000 1.266 7 L HN 0.300 8.523 8.230 -0.011 0.000 0.439 8 M N 1.830 121.349 119.600 -0.136 0.000 2.591 8 M HA 0.480 4.774 4.480 -0.310 0.000 0.306 8 M C -1.299 174.788 176.300 -0.355 0.000 1.190 8 M CA -1.262 53.893 55.300 -0.242 0.000 0.889 8 M CB 3.461 35.988 32.600 -0.122 0.000 1.728 8 M HN -0.178 8.081 8.290 -0.053 0.000 0.458 9 E N 0.226 120.157 120.200 -0.448 0.000 2.371 9 E HA 0.019 4.148 4.350 -0.368 0.000 0.257 9 E C -0.308 176.264 176.600 -0.047 0.000 1.134 9 E CA 0.488 56.696 56.400 -0.320 0.000 0.919 9 E CB 0.606 30.149 29.700 -0.262 0.000 1.025 9 E HN 0.118 8.244 8.360 -0.390 0.000 0.438 10 c N -1.821 116.825 118.600 0.076 0.000 3.318 10 c HA 0.540 5.283 4.570 0.029 -0.155 0.322 10 c C -1.703 172.433 174.090 0.076 0.000 1.398 10 c CA -2.617 53.749 56.329 0.062 0.000 1.339 10 c CB 3.029 45.580 42.510 0.068 0.000 1.668 10 c HN 0.045 8.384 8.230 0.182 0.000 0.462 11 K N -0.052 120.377 120.400 0.049 0.000 2.403 11 K HA -0.008 4.342 4.320 0.050 0.000 0.199 11 K C -0.695 175.924 176.600 0.033 0.000 1.199 11 K CA 0.352 56.664 56.287 0.041 0.000 0.924 11 K CB 1.106 33.623 32.500 0.029 0.000 1.137 11 K HN 0.319 8.592 8.250 0.037 0.000 0.510 12 K N -1.108 119.309 120.400 0.028 0.000 2.444 12 K HA 0.234 4.567 4.320 0.022 0.000 0.252 12 K C -0.361 176.253 176.600 0.024 0.000 0.993 12 K CA -1.519 54.781 56.287 0.022 0.000 0.847 12 K CB 2.949 35.459 32.500 0.015 0.000 1.340 12 K HN -0.597 7.670 8.250 0.027 0.000 0.446 13 D N 1.075 121.487 120.400 0.020 0.000 2.092 13 D HA -0.318 4.429 4.640 0.027 -0.091 0.193 13 D C 1.142 177.453 176.300 0.018 0.000 0.994 13 D CA 3.485 57.497 54.000 0.021 0.000 0.828 13 D CB -0.515 40.294 40.800 0.016 0.000 0.963 13 D HN 0.407 8.788 8.370 0.017 0.000 0.450 14 S N -4.575 111.133 115.700 0.014 0.000 2.641 14 S HA -0.218 4.258 4.470 0.010 0.000 0.239 14 S C 0.305 174.911 174.600 0.011 0.000 0.972 14 S CA 1.564 59.771 58.200 0.011 0.000 0.954 14 S CB -0.929 62.276 63.200 0.008 0.000 0.767 14 S HN 0.019 8.336 8.310 0.013 0.000 0.539 15 D N 1.813 122.221 120.400 0.014 0.000 2.117 15 D HA -0.050 4.595 4.640 0.009 0.000 0.198 15 D C 0.595 176.900 176.300 0.009 0.000 0.982 15 D CA 1.864 55.871 54.000 0.012 0.000 0.828 15 D CB 0.924 41.734 40.800 0.017 0.000 0.967 15 D HN -0.410 7.727 8.370 0.017 0.243 0.464 16 c N -2.887 115.720 118.600 0.012 0.000 2.411 16 c HA 0.032 4.604 4.570 0.003 0.000 0.358 16 c C -0.926 173.168 174.090 0.007 0.000 1.349 16 c CA 0.529 56.863 56.329 0.008 0.000 2.326 16 c CB 0.754 43.272 42.510 0.013 0.000 2.166 16 c HN -0.731 7.509 8.230 0.016 0.000 0.609 17 L N -0.085 121.141 121.223 0.005 0.000 2.600 17 L HA 0.023 4.365 4.340 0.004 0.000 0.221 17 L C 0.613 177.487 176.870 0.006 0.000 1.197 17 L CA 0.322 55.164 54.840 0.004 0.000 0.838 17 L CB 0.550 42.610 42.059 0.001 0.000 1.474 17 L HN 0.196 8.428 8.230 0.003 0.000 0.514 18 A N -1.355 121.468 122.820 0.005 0.000 5.920 18 A HA -0.374 3.949 4.320 0.005 0.000 0.295 18 A C -0.179 177.410 177.584 0.008 0.000 1.933 18 A CA 1.821 53.861 52.037 0.006 0.000 0.728 18 A CB -0.353 18.651 19.000 0.007 0.000 1.235 18 A HN 0.155 8.307 8.150 0.004 0.000 0.386 19 E N 1.893 122.098 120.200 0.009 0.000 2.370 19 E HA 0.172 4.527 4.350 0.009 0.000 0.194 19 E C -0.224 176.384 176.600 0.013 0.000 1.057 19 E CA -0.880 55.526 56.400 0.010 0.000 1.011 19 E CB -0.034 29.672 29.700 0.009 0.000 1.132 19 E HN -0.154 8.211 8.360 0.009 0.000 0.450 20 c N 0.067 118.676 118.600 0.015 0.000 2.689 20 c HA -0.036 4.548 4.570 0.023 0.000 0.409 20 c C -0.560 173.544 174.090 0.023 0.000 1.293 20 c CA 1.023 57.364 56.329 0.021 0.000 2.136 20 c CB -0.141 42.383 42.510 0.023 0.000 2.719 20 c HN -0.512 7.639 8.230 0.013 0.088 0.644 21 V N -3.189 116.742 119.914 0.029 0.000 3.040 21 V HA 0.346 4.481 4.120 0.025 0.000 0.312 21 V C -1.850 174.269 176.094 0.042 0.000 1.115 21 V CA -3.627 58.690 62.300 0.029 0.000 0.998 21 V CB 2.888 34.723 31.823 0.021 0.000 1.042 21 V HN -0.209 8.000 8.190 0.032 0.000 0.433 22 c N 2.607 121.231 118.600 0.041 0.000 2.442 22 c HA 0.033 4.792 4.570 0.085 -0.138 0.362 22 c C 0.691 174.806 174.090 0.042 0.000 1.242 22 c CA 0.278 56.643 56.329 0.059 0.000 1.741 22 c CB -2.567 39.976 42.510 0.056 0.000 2.378 22 c HN -0.121 8.370 8.230 0.031 -0.243 0.549 23 L N 7.544 128.801 121.223 0.057 0.000 2.543 23 L HA 0.145 4.480 4.340 -0.008 0.000 0.231 23 L C 1.783 178.610 176.870 -0.071 0.000 1.194 23 L CA -0.519 54.327 54.840 0.009 0.000 0.823 23 L CB 0.399 42.495 42.059 0.062 0.000 1.374 23 L HN 0.723 8.915 8.230 0.098 0.097 0.507 24 E N -0.250 119.833 120.200 -0.196 0.000 2.114 24 E HA -0.383 3.850 4.350 -0.194 0.000 0.199 24 E C 0.576 176.956 176.600 -0.367 0.000 1.008 24 E CA 2.696 58.905 56.400 -0.318 0.000 0.810 24 E CB -0.225 29.203 29.700 -0.454 0.000 0.739 24 E HN 0.403 8.655 8.360 -0.179 0.000 0.456 25 H N -3.846 115.129 119.070 -0.158 0.000 2.568 25 H HA -0.019 4.336 4.556 -0.334 0.000 0.275 25 H C 0.848 175.947 175.328 -0.382 0.000 1.028 25 H CA -0.173 55.658 56.048 -0.362 0.000 1.173 25 H CB -0.787 28.668 29.762 -0.512 0.000 1.335 25 H HN -0.068 7.816 8.280 -0.635 0.015 0.614 26 G N -1.857 106.907 108.800 -0.060 0.000 2.196 26 G HA2 -0.449 3.578 3.960 0.061 0.000 0.268 26 G HA3 -0.449 3.562 3.960 0.085 0.000 0.268 26 G C -1.776 173.312 174.900 0.314 0.000 0.975 26 G CA 0.842 45.992 45.100 0.084 0.000 0.648 26 G HN 0.097 8.090 8.290 -0.086 0.245 0.538 27 Y N -2.301 118.049 120.300 0.082 0.000 2.488 27 Y HA 0.495 5.146 4.550 0.042 -0.076 0.325 27 Y C -0.363 175.570 175.900 0.055 0.000 1.204 27 Y CA -2.869 55.269 58.100 0.063 0.000 1.229 27 Y CB 1.053 39.553 38.460 0.066 0.000 1.274 27 Y HN -0.834 7.433 8.280 0.162 0.110 0.493 28 c N -1.256 117.462 118.600 0.197 0.000 2.604 28 c HA 0.447 5.285 4.570 0.100 -0.209 0.396 28 c C 1.099 175.256 174.090 0.112 0.000 1.282 28 c CA 0.580 56.977 56.329 0.113 0.000 2.292 28 c CB -0.017 42.530 42.510 0.061 0.000 2.633 28 c HN -0.070 8.255 8.230 0.158 0.000 0.620 29 G N 0.000 108.849 108.800 0.082 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.994 3.960 0.057 0.000 0.000 29 G CA 0.000 45.143 45.100 0.071 0.000 0.000 29 G HN 0.000 8.331 8.290 0.068 0.000 0.000