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 1c49_1_A DATA FIRST_RESID 4 DATA SEQUENCE TIScTNEKQc YPHcKKETGY PNAKcMNRKc KcFGR 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 4 T HA 0.000 4.368 4.350 0.030 0.000 0.228 4 T C 0.000 174.696 174.700 -0.007 0.000 1.109 4 T CA 0.000 62.112 62.100 0.020 0.000 1.349 4 T CB 0.000 68.892 68.868 0.039 0.000 0.612 5 I N 0.046 120.594 120.570 -0.037 0.000 2.905 5 I HA -0.064 4.068 4.170 -0.064 0.000 0.182 5 I C -0.866 175.208 176.117 -0.072 0.000 1.387 5 I CA 0.130 61.374 61.300 -0.092 0.000 0.729 5 I CB 0.550 38.397 38.000 -0.255 0.000 1.777 5 I HN 0.026 8.222 8.210 -0.025 0.000 1.051 6 S N 0.193 115.842 115.700 -0.085 0.000 2.524 6 S HA 0.295 4.864 4.470 -0.046 -0.127 0.227 6 S C -1.088 173.473 174.600 -0.065 0.000 1.304 6 S CA -0.935 57.231 58.200 -0.058 0.000 1.185 6 S CB 0.459 63.634 63.200 -0.040 0.000 1.104 6 S HN -0.136 8.108 8.310 -0.110 0.000 0.475 7 c N 1.131 119.693 118.600 -0.063 0.000 3.235 7 c HA 0.565 5.179 4.570 -0.058 -0.079 0.351 7 c C 0.142 174.206 174.090 -0.044 0.000 1.520 7 c CA -2.118 54.175 56.329 -0.060 0.000 1.474 7 c CB 3.321 45.787 42.510 -0.074 0.000 2.019 7 c HN 0.056 8.141 8.230 -0.057 0.111 0.446 8 T N -2.072 112.456 114.554 -0.044 0.000 3.358 8 T HA -0.111 4.221 4.350 -0.030 0.000 0.263 8 T C -0.509 174.167 174.700 -0.041 0.000 0.998 8 T CA 0.625 62.703 62.100 -0.037 0.000 1.130 8 T CB 0.819 69.666 68.868 -0.035 0.000 1.165 8 T HN 0.027 8.236 8.240 -0.051 0.000 0.426 9 N N 0.488 119.155 118.700 -0.055 0.000 2.445 9 N HA -0.004 4.704 4.740 -0.054 0.000 0.264 9 N C 1.514 176.980 175.510 -0.073 0.000 1.227 9 N CA 0.088 53.097 53.050 -0.067 0.000 0.963 9 N CB 1.318 39.750 38.487 -0.091 0.000 1.188 9 N HN -0.274 8.070 8.380 -0.059 0.000 0.491 10 E N 2.577 122.733 120.200 -0.072 0.000 2.208 10 E HA -0.241 4.196 4.350 -0.019 -0.099 0.193 10 E C 1.053 177.600 176.600 -0.088 0.000 0.988 10 E CA 2.828 59.203 56.400 -0.041 0.000 0.828 10 E CB -0.588 29.107 29.700 -0.009 0.000 0.763 10 E HN 0.493 8.811 8.360 -0.070 0.000 0.478 11 K N -0.910 119.300 120.400 -0.316 0.000 2.442 11 K HA -0.266 2.965 4.320 -1.815 0.000 0.198 11 K C 2.110 178.510 176.600 -0.334 0.000 1.044 11 K CA 2.210 58.025 56.287 -0.787 0.000 0.948 11 K CB -0.374 31.713 32.500 -0.690 0.000 0.762 11 K HN -0.478 7.596 8.250 -0.254 0.023 0.472 12 Q N -1.015 118.702 119.800 -0.138 0.000 2.167 12 Q HA -0.153 4.148 4.340 -0.064 0.000 0.202 12 Q C 1.197 177.217 176.000 0.033 0.000 0.970 12 Q CA 2.711 58.480 55.803 -0.055 0.000 0.855 12 Q CB 0.406 29.107 28.738 -0.062 0.000 0.911 12 Q HN -0.486 7.521 8.270 -0.132 0.184 0.438 13 c N -1.362 117.299 118.600 0.102 0.000 2.559 13 c HA 0.118 4.793 4.570 0.176 0.000 0.300 13 c C 1.218 175.489 174.090 0.301 0.000 1.288 13 c CA -0.755 55.687 56.329 0.188 0.000 1.699 13 c CB -2.676 39.925 42.510 0.151 0.000 1.819 13 c HN -0.492 7.769 8.230 0.082 0.018 0.600 14 Y N 3.473 123.789 120.300 0.028 0.000 2.133 14 Y HA 0.086 4.822 4.550 0.009 -0.180 0.287 14 Y C 0.350 176.274 175.900 0.041 0.000 1.134 14 Y CA 2.830 60.942 58.100 0.019 0.000 1.133 14 Y CB -2.717 35.743 38.460 0.001 0.000 0.987 14 Y HN -0.589 7.706 8.280 0.351 0.197 0.502 15 P HA 0.001 4.483 4.420 0.103 0.000 0.231 15 P C 1.059 178.451 177.300 0.154 0.000 1.168 15 P CA 2.291 65.476 63.100 0.142 0.000 0.779 15 P CB -0.795 30.977 31.700 0.121 0.000 0.844 16 H N 0.212 119.321 119.070 0.065 0.000 2.276 16 H HA -0.276 4.304 4.556 0.040 0.000 0.301 16 H C 1.048 176.403 175.328 0.045 0.000 1.073 16 H CA 3.835 59.911 56.048 0.048 0.000 1.311 16 H CB 0.668 30.458 29.762 0.047 0.000 1.379 16 H HN -0.107 8.199 8.280 0.280 0.141 0.494 17 c N -2.297 116.328 118.600 0.041 0.000 2.450 17 c HA -0.073 4.427 4.570 -0.116 0.000 0.279 17 c C 1.761 175.854 174.090 0.005 0.000 1.335 17 c CA 3.037 59.352 56.329 -0.023 0.000 1.749 17 c CB -1.745 40.791 42.510 0.043 0.000 1.963 17 c HN -0.315 8.013 8.230 0.163 0.000 0.501 18 K N 0.629 121.042 120.400 0.021 0.000 2.032 18 K HA -0.440 3.894 4.320 0.021 -0.001 0.209 18 K C 1.512 178.119 176.600 0.011 0.000 1.048 18 K CA 3.750 60.045 56.287 0.013 0.000 0.927 18 K CB -0.293 32.208 32.500 0.001 0.000 0.712 18 K HN -0.331 7.942 8.250 0.039 0.000 0.441 19 K N -2.985 117.418 120.400 0.004 0.000 2.305 19 K HA -0.151 4.171 4.320 0.004 0.000 0.199 19 K C 1.834 178.417 176.600 -0.028 0.000 1.047 19 K CA 2.279 58.564 56.287 -0.004 0.000 0.976 19 K CB 0.037 32.541 32.500 0.007 0.000 0.765 19 K HN -0.644 7.613 8.250 0.012 0.000 0.474 20 E N -1.792 118.367 120.200 -0.067 0.000 2.022 20 E HA -0.157 4.145 4.350 -0.080 0.000 0.190 20 E C 1.799 178.377 176.600 -0.038 0.000 0.973 20 E CA 2.523 58.869 56.400 -0.089 0.000 0.816 20 E CB 0.726 30.313 29.700 -0.189 0.000 0.781 20 E HN -0.407 7.767 8.360 -0.078 0.139 0.456 21 T N -6.543 108.002 114.554 -0.015 0.000 3.039 21 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 21 T C 1.448 176.193 174.700 0.075 0.000 1.052 21 T CA 0.435 62.545 62.100 0.016 0.000 1.125 21 T CB 2.314 71.185 68.868 0.004 0.000 0.908 21 T HN -0.314 7.914 8.240 -0.021 0.000 0.473 22 G N -0.222 108.638 108.800 0.099 0.000 2.205 22 G HA2 -0.287 3.893 3.960 0.055 0.000 0.180 22 G HA3 -0.287 3.753 3.960 0.133 0.000 0.180 22 G C -1.082 173.921 174.900 0.171 0.000 1.004 22 G CA -0.425 44.746 45.100 0.117 0.000 0.670 22 G HN -0.392 7.941 8.290 0.073 0.000 0.496 23 Y N 1.012 121.291 120.300 -0.036 0.000 2.330 23 Y HA 0.291 4.811 4.550 -0.049 0.000 0.336 23 Y C -1.595 174.252 175.900 -0.089 0.000 1.036 23 Y CA -2.250 55.821 58.100 -0.048 0.000 1.125 23 Y CB 1.867 40.316 38.460 -0.019 0.000 1.194 23 Y HN -0.666 7.728 8.280 0.280 0.053 0.469 24 P HA 0.089 4.563 4.420 -0.186 -0.165 0.231 24 P C -1.477 175.588 177.300 -0.393 0.000 1.168 24 P CA 0.009 62.952 63.100 -0.261 0.000 0.779 24 P CB 0.808 32.309 31.700 -0.331 0.000 0.844 25 N N -0.161 118.423 118.700 -0.193 0.000 2.416 25 N HA -0.202 4.329 4.740 -0.347 0.000 0.271 25 N C -1.876 173.534 175.510 -0.166 0.000 1.245 25 N CA 1.171 54.113 53.050 -0.181 0.000 0.940 25 N CB -0.066 38.459 38.487 0.063 0.000 1.175 25 N HN -0.050 8.254 8.380 -0.058 0.041 0.483 26 A N 3.063 125.747 122.820 -0.226 0.000 2.556 26 A HA 0.676 5.007 4.320 -0.221 -0.144 0.294 26 A C -1.766 175.717 177.584 -0.169 0.000 1.091 26 A CA -1.393 50.552 52.037 -0.153 0.000 0.704 26 A CB 3.906 22.929 19.000 0.037 0.000 1.300 26 A HN -0.315 7.677 8.150 -0.263 0.000 0.406 27 K N -1.145 119.136 120.400 -0.199 0.000 2.395 27 K HA 0.426 4.691 4.320 -0.092 0.000 0.247 27 K C -1.960 174.621 176.600 -0.031 0.000 0.973 27 K CA -1.967 54.237 56.287 -0.140 0.000 0.828 27 K CB 4.080 36.440 32.500 -0.234 0.000 1.272 27 K HN -0.069 8.081 8.250 -0.168 0.000 0.439 28 c N 3.529 122.118 118.600 -0.019 0.000 2.386 28 c HA 0.922 5.742 4.570 -0.003 -0.253 0.318 28 c C -1.326 172.760 174.090 -0.007 0.000 1.128 28 c CA -1.498 54.825 56.329 -0.011 0.000 1.438 28 c CB -0.275 42.221 42.510 -0.024 0.000 1.987 28 c HN 0.500 8.714 8.230 -0.026 0.000 0.426 29 M N 8.051 127.655 119.600 0.006 0.000 2.326 29 M HA 0.307 4.790 4.480 0.005 0.000 0.306 29 M C -1.023 175.283 176.300 0.011 0.000 1.054 29 M CA -0.199 55.108 55.300 0.011 0.000 0.922 29 M CB 3.818 36.434 32.600 0.027 0.000 1.632 29 M HN 0.275 8.573 8.290 0.013 0.000 0.436 30 N N 5.302 124.005 118.700 0.005 0.000 2.754 30 N HA -0.331 4.410 4.740 0.002 0.000 0.248 30 N C -1.016 174.492 175.510 -0.002 0.000 1.093 30 N CA 1.330 54.382 53.050 0.004 0.000 0.699 30 N CB -1.061 37.432 38.487 0.011 0.000 1.016 30 N HN 0.883 9.264 8.380 0.003 0.000 0.552 31 R N -11.601 108.893 120.500 -0.010 0.000 3.953 31 R HA -0.552 4.097 4.340 -0.029 -0.327 0.340 31 R C -1.291 174.996 176.300 -0.022 0.000 1.195 31 R CA 1.299 57.387 56.100 -0.020 0.000 0.929 31 R CB -2.372 27.917 30.300 -0.018 0.000 1.402 31 R HN 0.394 8.657 8.270 -0.011 0.000 0.540 32 K N -3.448 116.946 120.400 -0.009 0.000 2.267 32 K HA 0.369 4.683 4.320 -0.010 0.000 0.246 32 K C -1.748 174.859 176.600 0.011 0.000 0.954 32 K CA -1.414 54.874 56.287 0.003 0.000 0.824 32 K CB 3.243 35.757 32.500 0.024 0.000 1.167 32 K HN -0.525 7.548 8.250 -0.003 0.175 0.431 33 c N 0.519 119.139 118.600 0.033 0.000 2.435 33 c HA 0.993 5.851 4.570 0.048 -0.259 0.333 33 c C -0.159 174.013 174.090 0.135 0.000 1.202 33 c CA -1.060 55.317 56.329 0.081 0.000 1.830 33 c CB 2.241 44.819 42.510 0.114 0.000 2.326 33 c HN 0.410 8.663 8.230 0.038 0.000 0.507 34 K N 1.971 122.440 120.400 0.116 0.000 2.385 34 K HA 0.368 4.782 4.320 0.157 0.000 0.248 34 K C -1.557 175.130 176.600 0.146 0.000 0.955 34 K CA -1.946 54.432 56.287 0.152 0.000 0.816 34 K CB 4.469 37.097 32.500 0.213 0.000 1.250 34 K HN 0.345 8.638 8.250 0.072 0.000 0.434 35 c N 0.799 119.520 118.600 0.203 0.000 2.281 35 c HA 0.399 5.048 4.570 0.131 0.000 0.323 35 c C 0.895 175.214 174.090 0.381 0.000 1.270 35 c CA -0.409 56.035 56.329 0.190 0.000 1.559 35 c CB 0.106 42.669 42.510 0.089 0.000 2.239 35 c HN 0.561 8.909 8.230 0.197 0.000 0.488 36 F N 4.598 124.551 119.950 0.005 0.000 2.732 36 F HA 0.020 4.527 4.527 -0.033 0.000 0.303 36 F C 0.744 176.475 175.800 -0.115 0.000 1.110 36 F CA -1.003 56.985 58.000 -0.021 0.000 1.355 36 F CB -0.371 38.643 39.000 0.024 0.000 1.081 36 F HN 0.287 8.774 8.300 0.312 0.000 0.565 37 G N -2.254 106.537 108.800 -0.015 0.000 3.936 37 G HA2 0.118 3.517 3.960 -0.935 0.000 0.296 37 G HA3 0.118 3.551 3.960 -0.879 0.000 0.296 37 G C -0.975 173.652 174.900 -0.456 0.000 1.121 37 G CA -0.487 44.224 45.100 -0.650 0.000 0.899 37 G HN 0.019 8.278 8.290 0.095 0.088 0.542 38 R N 0.000 120.366 120.500 -0.223 0.000 0.000 38 R HA 0.000 4.273 4.340 -0.111 0.000 0.000 38 R CA 0.000 56.010 56.100 -0.151 0.000 0.000 38 R CB 0.000 30.242 30.300 -0.096 0.000 0.000 38 R HN 0.000 8.107 8.270 -0.152 0.072 0.000