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 2knp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcEGKQcGLF RScGGGcRcW PTVTPGVGIc SSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 c N -0.067 118.550 118.600 0.029 0.000 2.913 2 c HA 0.378 4.963 4.570 0.025 0.000 0.246 2 c C -1.361 172.753 174.090 0.039 0.000 1.857 2 c CA -2.798 53.549 56.329 0.030 0.000 1.690 2 c CB -0.319 42.207 42.510 0.028 0.000 3.235 2 c HN -0.512 7.738 8.230 0.033 0.000 0.475 3 E N 0.881 121.105 120.200 0.040 0.000 2.342 3 E HA 0.093 4.682 4.350 0.063 -0.201 0.257 3 E C 1.702 178.325 176.600 0.038 0.000 1.150 3 E CA -0.762 55.667 56.400 0.048 0.000 0.926 3 E CB 0.464 30.192 29.700 0.047 0.000 1.074 3 E HN -0.922 7.458 8.360 0.034 0.000 0.449 4 G N -0.654 108.171 108.800 0.041 0.000 2.246 4 G HA2 -0.481 3.496 3.960 0.028 0.000 0.273 4 G HA3 -0.481 3.491 3.960 0.020 0.000 0.273 4 G C -1.078 173.839 174.900 0.028 0.000 1.055 4 G CA 0.797 45.914 45.100 0.029 0.000 0.851 4 G HN 0.084 8.405 8.290 0.051 0.000 0.500 5 K N -2.302 118.123 120.400 0.041 0.000 2.409 5 K HA 0.533 4.867 4.320 0.023 0.000 0.252 5 K C -1.856 174.779 176.600 0.058 0.000 1.036 5 K CA -2.331 53.980 56.287 0.039 0.000 0.871 5 K CB 3.150 35.675 32.500 0.042 0.000 1.374 5 K HN -0.809 7.474 8.250 0.054 0.000 0.459 6 Q N 0.777 120.614 119.800 0.062 0.000 2.293 6 Q HA 0.550 5.111 4.340 0.113 -0.153 0.261 6 Q C -0.962 175.139 176.000 0.168 0.000 0.960 6 Q CA -1.081 54.788 55.803 0.111 0.000 0.882 6 Q CB 2.491 31.264 28.738 0.059 0.000 1.275 6 Q HN 0.095 8.393 8.270 0.046 0.000 0.445 7 c N 1.868 120.570 118.600 0.171 0.000 2.656 7 c HA 0.563 5.207 4.570 0.123 0.000 0.404 7 c C -0.626 173.530 174.090 0.110 0.000 1.423 7 c CA -2.748 53.656 56.329 0.126 0.000 1.784 7 c CB 3.124 45.675 42.510 0.067 0.000 2.093 7 c HN 0.555 8.741 8.230 0.167 0.144 0.492 8 G N -0.367 108.442 108.800 0.015 0.000 2.826 8 G HA2 -0.341 3.577 3.960 -0.071 0.000 0.233 8 G HA3 -0.341 3.774 3.960 -0.110 -0.221 0.233 8 G C -0.138 174.671 174.900 -0.151 0.000 1.296 8 G CA 0.726 45.779 45.100 -0.080 0.000 1.001 8 G HN 0.032 8.329 8.290 0.012 0.000 0.576 9 L N 0.758 121.767 121.223 -0.357 0.000 2.023 9 L HA 0.203 4.422 4.340 -0.202 0.000 0.205 9 L C 1.239 177.975 176.870 -0.223 0.000 1.073 9 L CA 3.166 57.794 54.840 -0.354 0.000 0.745 9 L CB 0.155 41.915 42.059 -0.499 0.000 0.900 9 L HN -0.345 7.575 8.230 -0.516 0.000 0.435 10 F N -2.802 117.150 119.950 0.004 0.000 2.660 10 F HA 0.278 4.807 4.527 0.003 0.000 0.342 10 F C -1.360 174.443 175.800 0.006 0.000 1.195 10 F CA -3.987 54.015 58.000 0.004 0.000 1.300 10 F CB -2.191 36.813 39.000 0.006 0.000 1.616 10 F HN -0.422 7.118 8.300 -1.266 0.000 0.592 11 R N 1.399 122.012 120.500 0.188 0.000 2.404 11 R HA 0.196 4.905 4.340 0.169 -0.267 0.315 11 R C 0.439 176.802 176.300 0.106 0.000 1.032 11 R CA -0.116 56.064 56.100 0.134 0.000 0.992 11 R CB -0.416 29.921 30.300 0.062 0.000 0.959 11 R HN -0.687 7.577 8.270 0.102 0.067 0.428 12 S N 3.771 119.529 115.700 0.096 0.000 2.573 12 S HA 0.165 4.668 4.470 0.055 0.000 0.244 12 S C -0.560 174.066 174.600 0.044 0.000 0.984 12 S CA 0.135 58.370 58.200 0.059 0.000 1.001 12 S CB 0.276 63.500 63.200 0.040 0.000 0.788 12 S HN 0.780 9.047 8.310 0.113 0.111 0.456 13 c N -1.517 117.110 118.600 0.045 0.000 3.090 13 c HA 0.261 4.848 4.570 0.029 0.000 0.305 13 c C -1.177 172.929 174.090 0.026 0.000 1.292 13 c CA -1.921 54.429 56.329 0.034 0.000 1.482 13 c CB 2.688 45.221 42.510 0.038 0.000 1.897 13 c HN -0.646 7.512 8.230 0.052 0.104 0.469 14 G N 0.046 108.857 108.800 0.019 0.000 2.742 14 G HA2 0.269 4.236 3.960 0.010 0.000 0.296 14 G HA3 0.269 4.237 3.960 0.012 0.000 0.296 14 G C -0.993 173.913 174.900 0.010 0.000 1.436 14 G CA 0.624 45.731 45.100 0.013 0.000 0.928 14 G HN 0.303 8.605 8.290 0.020 0.000 0.520 15 G N 2.674 111.477 108.800 0.005 0.000 2.938 15 G HA2 -0.162 3.799 3.960 0.002 0.000 0.234 15 G HA3 -0.162 3.802 3.960 0.006 0.000 0.234 15 G C -0.578 174.323 174.900 0.001 0.000 1.707 15 G CA -0.178 44.924 45.100 0.004 0.000 1.299 15 G HN 0.085 8.376 8.290 0.002 0.000 0.515 16 G N 2.485 111.288 108.800 0.005 0.000 3.764 16 G HA2 0.404 4.362 3.960 -0.003 0.000 0.333 16 G HA3 0.404 4.367 3.960 0.005 0.000 0.333 16 G C -2.207 172.700 174.900 0.011 0.000 1.551 16 G CA -0.007 45.095 45.100 0.004 0.000 0.995 16 G HN 0.115 8.411 8.290 0.009 0.000 0.485 17 c N 0.710 119.314 118.600 0.007 0.000 2.626 17 c HA 0.347 4.866 4.570 0.034 0.071 0.310 17 c C -0.713 173.375 174.090 -0.002 0.000 1.191 17 c CA -1.703 54.638 56.329 0.020 0.000 1.517 17 c CB 2.766 45.294 42.510 0.029 0.000 2.102 17 c HN -0.028 8.200 8.230 -0.003 0.000 0.479 18 R N 1.359 121.868 120.500 0.015 0.000 2.298 18 R HA 0.065 4.318 4.340 -0.144 0.000 0.310 18 R C -0.616 175.631 176.300 -0.088 0.000 1.068 18 R CA -0.871 55.182 56.100 -0.078 0.000 0.957 18 R CB 0.355 30.643 30.300 -0.019 0.000 1.003 18 R HN 0.244 8.516 8.270 0.064 0.036 0.454 19 c N 6.955 125.434 118.600 -0.202 0.000 2.168 19 c HA 0.231 4.941 4.570 0.001 -0.139 0.333 19 c C -0.417 173.557 174.090 -0.194 0.000 1.106 19 c CA -2.124 54.136 56.329 -0.115 0.000 1.574 19 c CB -1.497 40.960 42.510 -0.088 0.000 2.055 19 c HN 0.629 8.704 8.230 -0.259 0.000 0.473 20 W N 8.870 130.181 121.300 0.018 0.000 2.332 20 W HA 0.320 4.988 4.660 0.013 0.000 0.306 20 W C -2.133 174.399 176.519 0.021 0.000 1.149 20 W CA -2.948 54.407 57.345 0.016 0.000 1.271 20 W CB 0.696 30.165 29.460 0.015 0.000 1.243 20 W HN 0.782 9.111 8.180 0.248 0.000 0.459 21 P HA 0.063 4.694 4.420 0.111 -0.145 0.268 21 P C -0.702 176.693 177.300 0.157 0.000 1.208 21 P CA -0.006 63.182 63.100 0.148 0.000 0.777 21 P CB 0.504 32.266 31.700 0.103 0.000 0.875 22 T N 1.392 116.016 114.554 0.116 0.000 2.765 22 T HA 0.162 4.569 4.350 0.095 0.000 0.251 22 T C 1.078 175.822 174.700 0.073 0.000 1.027 22 T CA -1.158 60.999 62.100 0.095 0.000 1.030 22 T CB 0.730 69.654 68.868 0.094 0.000 1.935 22 T HN 0.398 8.611 8.240 0.105 0.090 0.563 23 V N -1.382 118.569 119.914 0.061 0.000 2.951 23 V HA 0.041 4.187 4.120 0.044 0.000 0.255 23 V C 0.407 176.530 176.094 0.049 0.000 1.088 23 V CA 1.289 63.617 62.300 0.048 0.000 1.109 23 V CB 0.203 32.049 31.823 0.039 0.000 0.724 23 V HN 0.173 8.401 8.190 0.062 0.000 0.471 24 T N 4.436 119.027 114.554 0.062 0.000 2.744 24 T HA 0.288 4.666 4.350 0.047 0.000 0.291 24 T C -2.153 172.575 174.700 0.046 0.000 0.957 24 T CA -2.805 59.330 62.100 0.060 0.000 1.002 24 T CB 0.459 69.381 68.868 0.089 0.000 0.919 24 T HN -0.600 7.648 8.240 0.073 0.036 0.468 25 P HA -0.172 4.256 4.420 0.013 0.000 0.260 25 P C 0.421 177.711 177.300 -0.015 0.000 1.207 25 P CA 0.957 64.062 63.100 0.008 0.000 0.780 25 P CB -0.872 30.830 31.700 0.003 0.000 0.789 26 G N 2.681 111.466 108.800 -0.024 0.000 2.195 26 G HA2 -0.355 3.565 3.960 -0.066 0.000 0.224 26 G HA3 -0.355 3.545 3.960 -0.100 0.000 0.224 26 G C -1.735 173.115 174.900 -0.083 0.000 0.990 26 G CA -0.126 44.932 45.100 -0.070 0.000 0.639 26 G HN 0.318 8.605 8.290 -0.006 0.000 0.514 27 V N 1.573 121.488 119.914 0.002 0.000 2.459 27 V HA 0.546 4.721 4.120 0.092 0.000 0.295 27 V C -0.400 175.767 176.094 0.121 0.000 1.029 27 V CA -0.759 61.603 62.300 0.103 0.000 0.874 27 V CB 1.493 33.443 31.823 0.212 0.000 0.985 27 V HN -0.312 7.714 8.190 0.021 0.176 0.438 28 G N 6.288 115.179 108.800 0.152 0.000 2.749 28 G HA2 0.737 4.883 3.960 0.144 0.000 0.300 28 G HA3 0.737 4.794 3.960 0.120 -0.025 0.300 28 G C -2.776 172.216 174.900 0.153 0.000 1.352 28 G CA -0.573 44.612 45.100 0.142 0.000 0.789 28 G HN -0.189 8.220 8.290 0.198 0.000 0.509 29 I N -1.921 118.746 120.570 0.163 0.000 2.545 29 I HA 0.758 5.162 4.170 0.123 -0.161 0.292 29 I C -1.904 174.310 176.117 0.161 0.000 1.040 29 I CA -2.693 58.694 61.300 0.146 0.000 1.068 29 I CB 3.385 41.461 38.000 0.126 0.000 1.251 29 I HN 0.679 8.895 8.210 0.200 0.114 0.424 30 c N 8.956 127.627 118.600 0.119 0.000 2.514 30 c HA 0.661 5.525 4.570 0.103 -0.233 0.392 30 c C 0.336 174.502 174.090 0.127 0.000 1.294 30 c CA -1.021 55.372 56.329 0.107 0.000 1.957 30 c CB -2.017 40.536 42.510 0.071 0.000 2.541 30 c HN 0.624 8.780 8.230 0.101 0.135 0.569 31 S N 4.589 120.386 115.700 0.162 0.000 2.719 31 S HA 0.242 4.795 4.470 0.139 0.000 0.285 31 S C 1.035 175.699 174.600 0.105 0.000 1.137 31 S CA -1.358 56.943 58.200 0.168 0.000 1.012 31 S CB 1.352 64.732 63.200 0.300 0.000 1.134 31 S HN 0.367 8.731 8.310 0.157 0.040 0.544 32 S N 0.568 116.322 115.700 0.090 0.000 2.372 32 S HA -0.264 4.587 4.470 0.050 -0.351 0.227 32 S C -0.158 174.475 174.600 0.056 0.000 1.044 32 S CA 3.486 61.723 58.200 0.062 0.000 1.050 32 S CB -0.094 63.138 63.200 0.053 0.000 0.901 32 S HN 0.361 8.729 8.310 0.096 0.000 0.447 33 S N 0.000 115.740 115.700 0.067 0.000 2.498 33 S HA 0.000 4.736 4.470 0.037 -0.244 0.327 33 S CA 0.000 58.229 58.200 0.048 0.000 1.107 33 S CB 0.000 63.224 63.200 0.039 0.000 0.593 33 S HN 0.000 8.365 8.310 0.092 0.000 0.517