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 1pt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcFGGTc NTPGcScTWP IcTRDGLPV 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 c HA 0.000 4.579 4.570 0.014 0.000 0.325 1 c C 0.000 174.099 174.090 0.015 0.000 1.270 1 c CA 0.000 56.339 56.329 0.017 0.000 1.963 1 c CB 0.000 42.523 42.510 0.023 0.000 2.134 2 G N 1.793 110.602 108.800 0.015 0.000 2.249 2 G HA2 -0.334 3.633 3.960 0.012 0.000 0.273 2 G HA3 -0.334 3.631 3.960 0.008 0.000 0.273 2 G C -0.803 174.106 174.900 0.014 0.000 1.036 2 G CA 0.932 46.039 45.100 0.012 0.000 0.824 2 G HN 0.011 8.284 8.290 0.016 0.027 0.504 3 E N -0.733 119.482 120.200 0.025 0.000 2.321 3 E HA 0.331 4.692 4.350 0.019 0.000 0.278 3 E C -1.929 174.707 176.600 0.059 0.000 0.902 3 E CA -1.528 54.890 56.400 0.031 0.000 0.758 3 E CB 3.310 33.028 29.700 0.029 0.000 1.213 3 E HN -0.155 8.207 8.360 0.029 0.015 0.426 4 T N 0.418 115.018 114.554 0.078 0.000 2.875 4 T HA 0.253 4.750 4.350 0.150 -0.057 0.284 4 T C -0.075 174.752 174.700 0.212 0.000 0.995 4 T CA -1.166 61.038 62.100 0.172 0.000 1.060 4 T CB 1.155 70.196 68.868 0.289 0.000 0.967 4 T HN 0.153 8.418 8.240 0.042 0.000 0.476 5 c N 2.504 121.254 118.600 0.249 0.000 2.878 5 c HA 0.569 5.427 4.570 0.229 -0.151 0.313 5 c C 1.094 175.417 174.090 0.389 0.000 1.397 5 c CA -2.932 53.556 56.329 0.266 0.000 1.636 5 c CB -1.770 40.866 42.510 0.210 0.000 2.075 5 c HN 0.188 8.419 8.230 0.203 0.121 0.518 6 F N 3.955 123.961 119.950 0.093 0.000 2.202 6 F HA -0.284 4.251 4.527 0.014 0.000 0.301 6 F C 1.547 177.565 175.800 0.364 0.000 1.082 6 F CA 2.913 60.999 58.000 0.143 0.000 1.313 6 F CB -0.208 38.819 39.000 0.046 0.000 1.024 6 F HN -0.237 8.409 8.300 0.664 0.052 0.495 7 G N -6.071 102.973 108.800 0.406 0.000 3.434 7 G HA2 -0.038 4.084 3.960 0.270 0.000 0.258 7 G HA3 -0.038 4.040 3.960 0.196 0.000 0.258 7 G C -0.118 174.897 174.900 0.192 0.000 1.128 7 G CA -0.713 44.545 45.100 0.264 0.000 0.792 7 G HN 0.029 8.514 8.290 0.357 0.019 0.539 8 G N 0.832 109.787 108.800 0.258 0.000 2.272 8 G HA2 -0.336 3.800 3.960 0.224 0.000 0.280 8 G HA3 -0.336 3.668 3.960 0.074 0.000 0.280 8 G C -1.165 173.805 174.900 0.116 0.000 1.067 8 G CA 0.650 45.849 45.100 0.164 0.000 0.902 8 G HN -0.170 8.135 8.290 0.399 0.225 0.500 9 T N -1.694 112.939 114.554 0.132 0.000 2.932 9 T HA 0.131 4.525 4.350 0.073 0.000 0.318 9 T C -2.652 172.101 174.700 0.089 0.000 1.265 9 T CA -0.560 61.594 62.100 0.090 0.000 1.036 9 T CB 1.846 70.757 68.868 0.071 0.000 1.209 9 T HN -0.679 7.666 8.240 0.175 0.000 0.484 10 c N 4.795 123.433 118.600 0.064 0.000 2.782 10 c HA 0.437 5.204 4.570 0.056 -0.162 0.328 10 c C -0.180 173.933 174.090 0.037 0.000 1.145 10 c CA -0.954 55.408 56.329 0.054 0.000 1.358 10 c CB 3.075 45.619 42.510 0.057 0.000 1.841 10 c HN 0.071 8.334 8.230 0.055 0.000 0.477 11 N N 3.349 122.066 118.700 0.029 0.000 2.171 11 N HA -0.022 4.730 4.740 0.020 0.000 0.184 11 N C 0.611 176.132 175.510 0.019 0.000 1.021 11 N CA 1.563 54.625 53.050 0.021 0.000 0.854 11 N CB 0.680 39.175 38.487 0.015 0.000 0.994 11 N HN 0.868 9.866 8.380 0.030 -0.601 0.426 12 T N 5.292 119.858 114.554 0.020 0.000 2.793 12 T HA 0.089 4.448 4.350 0.014 0.000 0.289 12 T C -2.053 172.658 174.700 0.019 0.000 0.956 12 T CA -0.596 61.515 62.100 0.018 0.000 1.177 12 T CB -0.529 68.349 68.868 0.018 0.000 0.897 12 T HN -0.133 8.516 8.240 0.022 -0.397 0.533 13 P HA 0.063 4.493 4.420 0.017 0.000 0.271 13 P C 0.314 177.623 177.300 0.016 0.000 1.218 13 P CA -0.059 63.050 63.100 0.015 0.000 0.780 13 P CB 0.730 32.437 31.700 0.012 0.000 0.901 14 G N 0.725 109.535 108.800 0.016 0.000 2.176 14 G HA2 -0.409 3.560 3.960 0.015 0.000 0.252 14 G HA3 -0.409 3.559 3.960 0.014 0.000 0.252 14 G C -0.555 174.356 174.900 0.019 0.000 1.024 14 G CA 0.171 45.280 45.100 0.016 0.000 0.755 14 G HN 0.428 8.727 8.290 0.016 0.000 0.507 15 c N -0.128 118.486 118.600 0.023 0.000 2.298 15 c HA 0.296 5.011 4.570 0.025 -0.131 0.323 15 c C -0.489 173.621 174.090 0.033 0.000 1.284 15 c CA -1.104 55.242 56.329 0.028 0.000 1.577 15 c CB 0.675 43.203 42.510 0.031 0.000 2.249 15 c HN -0.239 7.979 8.230 0.024 0.026 0.497 16 S N 3.801 119.521 115.700 0.033 0.000 2.505 16 S HA 0.094 4.585 4.470 0.036 0.000 0.276 16 S C -0.465 174.167 174.600 0.053 0.000 1.274 16 S CA -0.189 58.033 58.200 0.038 0.000 1.053 16 S CB 1.479 64.698 63.200 0.031 0.000 0.919 16 S HN 0.841 9.168 8.310 0.029 0.000 0.490 17 c N 9.717 128.356 118.600 0.065 0.000 2.551 17 c HA 0.011 4.640 4.570 0.098 0.000 0.369 17 c C 0.678 174.838 174.090 0.116 0.000 1.154 17 c CA -1.073 55.315 56.329 0.099 0.000 1.456 17 c CB -2.379 40.201 42.510 0.117 0.000 2.037 17 c HN 0.939 9.203 8.230 0.057 0.000 0.547 18 T N 12.442 127.054 114.554 0.098 0.000 4.098 18 T HA 0.028 4.442 4.350 0.107 0.000 0.291 18 T C -0.260 174.514 174.700 0.124 0.000 1.440 18 T CA -0.397 61.761 62.100 0.097 0.000 1.164 18 T CB -1.236 67.665 68.868 0.054 0.000 1.313 18 T HN 0.354 8.641 8.240 0.079 0.000 0.951 19 W N 8.522 129.803 121.300 -0.032 0.000 2.598 19 W HA -0.280 4.342 4.660 -0.064 0.000 0.334 19 W C -1.052 175.404 176.519 -0.105 0.000 1.006 19 W CA 0.559 57.863 57.345 -0.068 0.000 1.121 19 W CB 0.241 29.659 29.460 -0.070 0.000 1.094 19 W HN -0.081 8.213 8.180 0.302 0.067 0.558 20 P HA 0.240 4.237 4.420 -0.706 0.000 0.257 20 P C -2.264 174.915 177.300 -0.202 0.000 1.737 20 P CA -0.187 62.450 63.100 -0.773 0.000 1.130 20 P CB 0.337 31.103 31.700 -1.557 0.000 1.572 21 I N 0.075 120.605 120.570 -0.067 0.000 2.533 21 I HA 0.188 4.396 4.170 0.064 0.000 0.290 21 I C -1.515 174.630 176.117 0.047 0.000 1.056 21 I CA -1.287 60.025 61.300 0.019 0.000 1.057 21 I CB 3.696 41.696 38.000 -0.000 0.000 1.240 21 I HN 0.005 7.983 8.210 -0.067 0.192 0.423 22 c N 6.845 125.482 118.600 0.062 0.000 2.585 22 c HA 0.423 5.234 4.570 0.064 -0.203 0.406 22 c C 0.744 174.857 174.090 0.039 0.000 1.312 22 c CA -0.369 55.994 56.329 0.057 0.000 1.924 22 c CB -1.067 41.478 42.510 0.059 0.000 2.578 22 c HN 0.557 8.829 8.230 0.069 0.000 0.580 23 T N 2.097 116.673 114.554 0.036 0.000 2.885 23 T HA 0.360 4.827 4.350 0.023 -0.103 0.285 23 T C -1.236 173.478 174.700 0.024 0.000 1.019 23 T CA -1.624 60.491 62.100 0.026 0.000 1.010 23 T CB 2.786 71.668 68.868 0.024 0.000 1.022 23 T HN 1.183 9.336 8.240 0.041 0.111 0.466 24 R N 3.834 124.345 120.500 0.019 0.000 2.870 24 R HA 0.319 4.670 4.340 0.017 0.000 0.254 24 R C -0.005 176.304 176.300 0.014 0.000 1.392 24 R CA -2.040 54.069 56.100 0.016 0.000 1.322 24 R CB -0.986 29.322 30.300 0.014 0.000 1.205 24 R HN 1.030 9.193 8.270 0.017 0.118 0.597 25 D N 5.909 126.318 120.400 0.015 0.000 2.716 25 D HA -0.257 4.391 4.640 0.014 0.000 0.239 25 D C -0.281 176.027 176.300 0.013 0.000 1.125 25 D CA 0.716 54.724 54.000 0.013 0.000 0.681 25 D CB -1.194 39.613 40.800 0.011 0.000 1.070 25 D HN 0.144 8.496 8.370 0.017 0.028 0.432 26 G N -3.817 104.992 108.800 0.015 0.000 2.284 26 G HA2 -0.447 3.523 3.960 0.016 0.000 0.230 26 G HA3 -0.447 3.520 3.960 0.012 0.000 0.230 26 G C -0.447 174.461 174.900 0.012 0.000 1.021 26 G CA -0.042 45.066 45.100 0.014 0.000 0.619 26 G HN -0.346 7.955 8.290 0.018 0.000 0.510 27 L N 1.973 123.203 121.223 0.012 0.000 2.260 27 L HA 0.382 4.728 4.340 0.009 0.000 0.289 27 L C -1.846 175.031 176.870 0.012 0.000 1.057 27 L CA -3.228 51.618 54.840 0.010 0.000 0.811 27 L CB 0.583 42.647 42.059 0.009 0.000 1.184 27 L HN -0.717 7.337 8.230 0.012 0.184 0.429 28 P HA 0.028 4.619 4.420 0.017 -0.161 0.269 28 P C -0.202 177.105 177.300 0.012 0.000 1.601 28 P CA -0.544 62.563 63.100 0.013 0.000 0.831 28 P CB -2.254 29.452 31.700 0.009 0.000 1.688 29 V N 0.000 119.921 119.914 0.011 0.000 0.000 29 V HA 0.000 4.125 4.120 0.008 0.000 0.000 29 V CA 0.000 62.306 62.300 0.010 0.000 0.000 29 V CB 0.000 31.828 31.823 0.008 0.000 0.000 29 V HN 0.000 8.057 8.190 0.012 0.140 0.000