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 1y29_6_A DATA FIRST_RESID 1 DATA SEQUENCE KcLPPGKPcY GATQKIPccG VcSHNKcT 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 K HA 0.000 4.325 4.320 0.008 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 c N -1.785 116.822 118.600 0.011 0.000 3.161 2 c HA 0.445 5.089 4.570 0.016 -0.064 0.330 2 c C -0.806 173.294 174.090 0.016 0.000 1.396 2 c CA -2.243 54.095 56.329 0.014 0.000 1.536 2 c CB 1.606 44.123 42.510 0.012 0.000 1.978 2 c HN 0.197 8.433 8.230 0.010 0.000 0.454 3 L N 2.438 123.673 121.223 0.019 0.000 2.455 3 L HA 0.251 4.605 4.340 0.023 0.000 0.272 3 L C -0.438 176.440 176.870 0.013 0.000 1.174 3 L CA -0.291 54.561 54.840 0.020 0.000 0.869 3 L CB -0.019 42.055 42.059 0.025 0.000 1.130 3 L HN 0.271 8.514 8.230 0.021 0.000 0.474 4 P HA 0.185 4.609 4.420 0.007 0.000 0.273 4 P C -2.060 175.243 177.300 0.004 0.000 1.250 4 P CA -1.984 61.120 63.100 0.007 0.000 0.793 4 P CB -0.653 31.051 31.700 0.007 0.000 1.011 5 P HA -0.187 4.338 4.420 0.001 -0.105 0.271 5 P C 0.364 177.663 177.300 -0.001 0.000 1.226 5 P CA -0.015 63.086 63.100 0.001 0.000 0.765 5 P CB -0.276 31.425 31.700 0.003 0.000 0.835 6 G N 4.770 113.567 108.800 -0.004 0.000 2.168 6 G HA2 -0.374 3.580 3.960 -0.010 0.000 0.197 6 G HA3 -0.374 3.581 3.960 -0.007 0.000 0.197 6 G C -0.591 174.299 174.900 -0.017 0.000 0.997 6 G CA -0.269 44.826 45.100 -0.009 0.000 0.658 6 G HN 0.921 9.096 8.290 -0.004 0.112 0.513 7 K N 1.469 121.858 120.400 -0.018 0.000 2.174 7 K HA 0.440 4.748 4.320 -0.020 0.000 0.275 7 K C -2.220 174.338 176.600 -0.071 0.000 1.015 7 K CA -2.786 53.485 56.287 -0.027 0.000 0.933 7 K CB 0.756 33.252 32.500 -0.007 0.000 1.025 7 K HN -0.643 7.553 8.250 -0.013 0.047 0.463 8 P HA 0.100 4.589 4.420 -0.186 -0.181 0.276 8 P C -1.296 175.756 177.300 -0.412 0.000 1.235 8 P CA -0.498 62.453 63.100 -0.248 0.000 0.772 8 P CB 0.135 31.667 31.700 -0.279 0.000 0.871 9 c N 3.549 121.929 118.600 -0.367 0.000 2.358 9 c HA 0.190 4.620 4.570 -0.233 0.000 0.342 9 c C -0.269 173.549 174.090 -0.452 0.000 1.234 9 c CA -1.068 55.074 56.329 -0.312 0.000 1.969 9 c CB 1.382 43.819 42.510 -0.122 0.000 2.346 9 c HN -0.199 7.803 8.230 -0.266 0.068 0.525 10 Y N 6.373 126.678 120.300 0.008 0.000 2.880 10 Y HA 0.074 4.629 4.550 0.008 0.000 0.329 10 Y C 0.157 176.060 175.900 0.005 0.000 1.156 10 Y CA -1.085 57.019 58.100 0.007 0.000 1.348 10 Y CB -1.108 37.355 38.460 0.005 0.000 1.280 10 Y HN 0.438 8.768 8.280 0.083 0.000 0.516 11 G N 4.195 113.043 108.800 0.080 0.000 2.564 11 G HA2 -0.410 3.569 3.960 0.031 0.000 0.273 11 G HA3 -0.410 3.591 3.960 0.068 0.000 0.273 11 G C -1.277 173.648 174.900 0.043 0.000 1.242 11 G CA 0.081 45.214 45.100 0.055 0.000 0.951 11 G HN -0.415 7.891 8.290 0.027 0.000 0.564 12 A N 0.466 123.308 122.820 0.036 0.000 2.855 12 A HA 0.227 4.631 4.320 0.025 -0.069 0.301 12 A C -0.863 176.740 177.584 0.031 0.000 1.076 12 A CA -0.225 51.827 52.037 0.026 0.000 1.004 12 A CB 1.292 20.299 19.000 0.013 0.000 1.152 12 A HN 0.107 8.279 8.150 0.036 0.000 0.531 13 T N -0.576 114.005 114.554 0.045 0.000 3.477 13 T HA 0.089 4.456 4.350 0.028 0.000 0.277 13 T C -1.627 173.101 174.700 0.045 0.000 1.090 13 T CA 0.658 62.780 62.100 0.036 0.000 1.635 13 T CB 0.274 69.159 68.868 0.028 0.000 0.817 13 T HN -0.386 7.832 8.240 0.064 0.061 0.609 14 Q N 3.289 123.121 119.800 0.054 0.000 2.297 14 Q HA 0.322 4.688 4.340 0.043 0.000 0.269 14 Q C -0.103 175.917 176.000 0.033 0.000 1.051 14 Q CA -0.892 54.946 55.803 0.058 0.000 0.869 14 Q CB 1.362 30.168 28.738 0.113 0.000 1.346 14 Q HN -0.302 7.998 8.270 0.051 0.000 0.457 15 K N 0.231 120.643 120.400 0.019 0.000 2.469 15 K HA 0.083 4.410 4.320 0.011 0.000 0.201 15 K C -0.536 176.076 176.600 0.019 0.000 1.028 15 K CA 0.236 56.529 56.287 0.012 0.000 1.170 15 K CB 0.479 32.977 32.500 -0.002 0.000 0.874 15 K HN 0.322 8.579 8.250 0.011 0.000 0.507 16 I N -0.362 120.227 120.570 0.033 0.000 2.548 16 I HA 0.274 4.459 4.170 0.025 0.000 0.287 16 I C -2.881 173.259 176.117 0.038 0.000 1.103 16 I CA -3.956 57.365 61.300 0.035 0.000 1.049 16 I CB 2.636 40.663 38.000 0.045 0.000 1.232 16 I HN -0.757 7.375 8.210 0.043 0.104 0.429 17 P HA 0.176 4.610 4.420 0.024 0.000 0.280 17 P C -1.129 176.184 177.300 0.023 0.000 1.244 17 P CA -0.871 62.243 63.100 0.023 0.000 0.784 17 P CB 1.154 32.863 31.700 0.016 0.000 0.913 18 c N 0.935 119.547 118.600 0.020 0.000 2.382 18 c HA 0.275 4.933 4.570 0.019 -0.077 0.363 18 c C 1.560 175.656 174.090 0.010 0.000 1.213 18 c CA 0.069 56.407 56.329 0.015 0.000 2.363 18 c CB 0.997 43.514 42.510 0.010 0.000 2.397 18 c HN 0.137 8.378 8.230 0.018 0.000 0.573 19 c N 3.365 121.971 118.600 0.009 0.000 2.432 19 c HA -0.177 4.397 4.570 0.007 0.000 0.277 19 c C 0.729 174.821 174.090 0.004 0.000 1.249 19 c CA 2.329 58.662 56.329 0.006 0.000 1.725 19 c CB -0.437 42.077 42.510 0.006 0.000 2.028 19 c HN 0.511 8.747 8.230 0.009 0.000 0.477 20 G N -2.157 106.644 108.800 0.003 0.000 3.380 20 G HA2 0.325 4.285 3.960 0.001 0.000 0.188 20 G HA3 0.325 4.285 3.960 0.001 0.000 0.188 20 G C -1.232 173.667 174.900 -0.002 0.000 1.892 20 G CA -0.052 45.048 45.100 0.001 0.000 0.912 20 G HN -0.016 8.275 8.290 0.003 0.000 0.609 21 V N -4.486 115.425 119.914 -0.005 0.000 3.167 21 V HA 0.392 4.509 4.120 -0.006 0.000 0.310 21 V C -2.107 173.979 176.094 -0.014 0.000 1.207 21 V CA -1.888 60.406 62.300 -0.010 0.000 1.059 21 V CB 4.044 35.858 31.823 -0.015 0.000 1.079 21 V HN -0.552 7.636 8.190 -0.005 0.000 0.446 22 c N 1.535 120.124 118.600 -0.018 0.000 2.200 22 c HA 0.596 5.314 4.570 -0.026 -0.163 0.328 22 c C -0.146 173.919 174.090 -0.041 0.000 1.148 22 c CA -1.169 55.145 56.329 -0.025 0.000 1.624 22 c CB -2.280 40.220 42.510 -0.017 0.000 2.167 22 c HN 0.132 8.352 8.230 -0.017 0.000 0.484 23 S N 6.258 121.933 115.700 -0.043 0.000 2.546 23 S HA 0.325 4.723 4.470 -0.119 0.000 0.274 23 S C -1.283 173.310 174.600 -0.013 0.000 1.121 23 S CA -0.545 57.600 58.200 -0.090 0.000 0.887 23 S CB 2.442 65.572 63.200 -0.117 0.000 1.094 23 S HN 0.490 8.785 8.310 -0.025 0.000 0.474 24 H N 4.074 123.127 119.070 -0.029 0.000 2.713 24 H HA -0.306 4.234 4.556 -0.027 0.000 0.311 24 H C -1.068 174.232 175.328 -0.048 0.000 1.175 24 H CA 0.475 56.504 56.048 -0.032 0.000 1.143 24 H CB -1.369 28.377 29.762 -0.028 0.000 1.434 24 H HN 0.657 8.798 8.280 -0.231 0.000 0.418 25 N N -6.672 112.053 118.700 0.042 0.000 2.735 25 N HA -0.365 4.338 4.740 -0.062 0.000 0.248 25 N C -1.023 174.444 175.510 -0.072 0.000 1.083 25 N CA 1.527 54.556 53.050 -0.034 0.000 0.703 25 N CB -0.231 38.241 38.487 -0.025 0.000 1.005 25 N HN 0.398 8.779 8.380 0.019 0.010 0.550 26 K N -7.440 112.933 120.400 -0.044 0.000 2.614 26 K HA 0.647 5.010 4.320 -0.106 -0.106 0.293 26 K C -2.262 174.318 176.600 -0.033 0.000 1.045 26 K CA -1.211 55.043 56.287 -0.056 0.000 0.880 26 K CB 3.412 35.898 32.500 -0.023 0.000 1.552 26 K HN -0.553 7.572 8.250 -0.016 0.115 0.404 27 c N -0.039 118.545 118.600 -0.028 0.000 2.379 27 c HA 1.078 5.925 4.570 -0.013 -0.285 0.323 27 c C 0.476 174.565 174.090 -0.003 0.000 1.262 27 c CA -1.225 55.096 56.329 -0.013 0.000 1.581 27 c CB 2.395 44.897 42.510 -0.013 0.000 2.221 27 c HN 0.739 8.853 8.230 -0.034 0.096 0.497 28 T N 0.000 114.555 114.554 0.002 0.000 3.816 28 T HA 0.000 4.355 4.350 0.008 0.000 0.228 28 T CA 0.000 62.104 62.100 0.006 0.000 1.349 28 T CB 0.000 68.874 68.868 0.010 0.000 0.612 28 T HN 0.000 8.240 8.240 -0.000 0.000 0.658