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 1jmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR NIYNTcRLGG GSRERcASLS GcKIISASTc PSDYPK 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 4.310 4.320 -0.016 0.000 0.191 1 K C 0.000 176.549 176.600 -0.084 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 2 S N -0.662 114.953 115.700 -0.143 0.000 3.465 2 S HA -0.393 3.910 4.470 -0.277 0.000 0.849 2 S C -1.064 173.343 174.600 -0.322 0.000 1.200 2 S CA 0.795 58.804 58.200 -0.318 0.000 0.947 2 S CB -0.200 62.566 63.200 -0.723 0.000 0.609 2 S HN -0.076 8.177 8.310 -0.094 0.000 0.300 3 c N 2.240 120.614 118.600 -0.377 0.000 2.507 3 c HA 0.304 4.671 4.570 -0.338 0.000 0.319 3 c C -1.742 172.156 174.090 -0.321 0.000 1.208 3 c CA -0.178 55.895 56.329 -0.427 0.000 1.619 3 c CB 3.986 46.065 42.510 -0.718 0.000 2.230 3 c HN 0.158 8.161 8.230 -0.378 0.000 0.492 4 c N 4.627 123.127 118.600 -0.167 0.000 2.609 4 c HA 0.415 5.069 4.570 0.140 0.000 0.313 4 c C -2.121 172.098 174.090 0.214 0.000 1.175 4 c CA -2.598 53.765 56.329 0.056 0.000 1.434 4 c CB 3.813 46.319 42.510 -0.007 0.000 2.005 4 c HN 0.025 8.024 8.230 -0.187 0.118 0.471 5 P HA -0.135 4.447 4.420 0.270 0.000 0.234 5 P C -1.597 175.758 177.300 0.092 0.000 1.167 5 P CA 0.750 63.964 63.100 0.190 0.000 0.763 5 P CB 0.409 32.129 31.700 0.033 0.000 0.835 6 N N -4.517 114.227 118.700 0.073 0.000 2.452 6 N HA 0.097 5.002 4.740 0.041 -0.140 0.277 6 N C 0.264 175.797 175.510 0.038 0.000 1.078 6 N CA -0.243 52.834 53.050 0.045 0.000 0.947 6 N CB 2.441 40.948 38.487 0.033 0.000 1.655 6 N HN -0.841 7.516 8.380 0.083 0.073 0.490 7 T N 3.859 118.430 114.554 0.029 0.000 2.802 7 T HA -0.447 3.916 4.350 0.022 0.000 0.269 7 T C 1.174 175.893 174.700 0.031 0.000 1.062 7 T CA 3.983 66.098 62.100 0.025 0.000 1.133 7 T CB 0.075 68.955 68.868 0.019 0.000 0.852 7 T HN 0.367 8.623 8.240 0.027 0.000 0.485 8 T N -0.176 114.397 114.554 0.031 0.000 2.737 8 T HA -0.383 3.985 4.350 0.029 0.000 0.269 8 T C 1.915 176.640 174.700 0.043 0.000 1.040 8 T CA 3.658 65.777 62.100 0.032 0.000 1.142 8 T CB -0.983 67.901 68.868 0.027 0.000 0.861 8 T HN -0.072 8.146 8.240 0.028 0.039 0.456 9 G N 0.901 109.731 108.800 0.050 0.000 2.408 9 G HA2 -0.174 3.829 3.960 0.073 0.000 0.213 9 G HA3 -0.174 3.826 3.960 0.067 0.000 0.213 9 G C 0.560 175.515 174.900 0.091 0.000 1.177 9 G CA 0.879 46.021 45.100 0.069 0.000 0.802 9 G HN 0.345 8.534 8.290 0.044 0.127 0.533 10 R N 1.932 122.468 120.500 0.061 0.000 2.211 10 R HA -0.356 4.024 4.340 0.066 0.000 0.240 10 R C 2.271 178.628 176.300 0.095 0.000 1.144 10 R CA 3.056 59.194 56.100 0.062 0.000 0.992 10 R CB -0.308 30.001 30.300 0.014 0.000 0.869 10 R HN -0.372 7.924 8.270 0.043 0.000 0.462 11 N N -0.631 118.112 118.700 0.071 0.000 2.106 11 N HA -0.217 4.555 4.740 0.053 0.000 0.188 11 N C 1.838 177.389 175.510 0.069 0.000 1.029 11 N CA 3.587 56.672 53.050 0.059 0.000 0.848 11 N CB -0.196 38.315 38.487 0.041 0.000 1.007 11 N HN 0.314 8.502 8.380 0.060 0.229 0.423 12 I N 0.455 121.072 120.570 0.079 0.000 2.252 12 I HA -0.437 3.755 4.170 0.037 0.000 0.245 12 I C 1.760 177.922 176.117 0.076 0.000 1.102 12 I CA 3.554 64.893 61.300 0.064 0.000 1.385 12 I CB -0.073 37.963 38.000 0.061 0.000 1.064 12 I HN -0.535 7.643 8.210 0.082 0.081 0.414 13 Y N 0.516 120.820 120.300 0.007 0.000 2.145 13 Y HA -0.545 4.008 4.550 0.005 0.000 0.286 13 Y C 1.832 177.732 175.900 0.001 0.000 1.145 13 Y CA 4.837 62.940 58.100 0.005 0.000 1.148 13 Y CB 0.133 38.596 38.460 0.005 0.000 0.981 13 Y HN 0.038 8.468 8.280 0.250 0.000 0.507 14 N N -2.117 116.702 118.700 0.198 0.000 2.058 14 N HA -0.390 4.434 4.740 0.139 0.000 0.191 14 N C 2.044 177.581 175.510 0.045 0.000 1.037 14 N CA 4.111 57.229 53.050 0.114 0.000 0.848 14 N CB 0.139 38.677 38.487 0.085 0.000 1.021 14 N HN 0.311 8.694 8.380 0.207 0.121 0.422 15 T N 1.974 116.547 114.554 0.033 0.000 2.746 15 T HA -0.344 4.012 4.350 0.009 0.000 0.267 15 T C 1.693 176.384 174.700 -0.016 0.000 1.039 15 T CA 3.906 66.011 62.100 0.009 0.000 1.142 15 T CB 0.203 69.078 68.868 0.011 0.000 0.866 15 T HN 0.205 8.360 8.240 0.048 0.114 0.444 16 c N 1.033 119.611 118.600 -0.037 0.000 2.388 16 c HA -0.337 4.196 4.570 -0.061 0.000 0.277 16 c C 2.750 176.786 174.090 -0.090 0.000 1.210 16 c CA 3.091 59.371 56.329 -0.081 0.000 1.743 16 c CB -1.523 40.896 42.510 -0.152 0.000 2.047 16 c HN 0.388 8.486 8.230 -0.021 0.119 0.458 17 R N 0.436 120.875 120.500 -0.102 0.000 2.096 17 R HA -0.271 4.169 4.340 -0.095 -0.156 0.235 17 R C 3.025 179.304 176.300 -0.035 0.000 1.127 17 R CA 3.187 59.242 56.100 -0.074 0.000 0.968 17 R CB -0.258 30.016 30.300 -0.043 0.000 0.861 17 R HN -0.175 8.029 8.270 -0.110 0.000 0.440 18 L N -1.734 119.478 121.223 -0.019 0.000 2.353 18 L HA -0.141 4.196 4.340 -0.006 0.000 0.220 18 L C 0.820 177.681 176.870 -0.015 0.000 1.133 18 L CA 1.789 56.623 54.840 -0.009 0.000 0.798 18 L CB -0.086 41.973 42.059 -0.001 0.000 0.922 18 L HN -0.023 8.103 8.230 -0.016 0.094 0.445 19 G N -3.925 104.861 108.800 -0.024 0.000 3.502 19 G HA2 0.107 4.057 3.960 -0.016 0.000 0.267 19 G HA3 0.107 4.053 3.960 -0.023 0.000 0.267 19 G C -0.284 174.599 174.900 -0.027 0.000 1.090 19 G CA -0.725 44.362 45.100 -0.023 0.000 0.795 19 G HN -0.391 7.679 8.290 -0.032 0.201 0.535 20 G N 0.773 109.554 108.800 -0.031 0.000 2.417 20 G HA2 -0.364 3.578 3.960 -0.030 0.000 0.291 20 G HA3 -0.364 3.581 3.960 -0.025 0.000 0.291 20 G C -0.936 173.938 174.900 -0.043 0.000 1.094 20 G CA 0.122 45.203 45.100 -0.032 0.000 1.146 20 G HN -0.344 7.753 8.290 -0.030 0.175 0.519 21 G N -0.977 107.785 108.800 -0.064 0.000 2.723 21 G HA2 0.244 4.166 3.960 -0.064 0.000 0.295 21 G HA3 0.244 4.148 3.960 -0.094 0.000 0.295 21 G C -1.233 173.598 174.900 -0.114 0.000 1.464 21 G CA -0.963 44.087 45.100 -0.083 0.000 1.012 21 G HN -0.788 7.461 8.290 -0.069 0.000 0.522 22 S N 4.500 120.145 115.700 -0.092 0.000 2.537 22 S HA -0.385 4.042 4.470 -0.070 0.000 0.280 22 S C 1.096 175.594 174.600 -0.170 0.000 1.335 22 S CA 0.876 59.021 58.200 -0.092 0.000 1.025 22 S CB 0.687 63.852 63.200 -0.057 0.000 0.836 22 S HN 0.286 8.554 8.310 -0.070 0.000 0.523 23 R N 2.466 122.883 120.500 -0.138 0.000 2.120 23 R HA -0.346 3.654 4.340 -0.567 0.000 0.234 23 R C 2.194 178.398 176.300 -0.159 0.000 1.123 23 R CA 3.818 59.790 56.100 -0.212 0.000 0.975 23 R CB -0.033 30.325 30.300 0.097 0.000 0.866 23 R HN 0.566 8.797 8.270 -0.064 0.000 0.446 24 E N -0.994 119.182 120.200 -0.039 0.000 2.107 24 E HA -0.348 4.052 4.350 0.082 0.000 0.191 24 E C 1.946 178.529 176.600 -0.028 0.000 0.982 24 E CA 3.016 59.424 56.400 0.013 0.000 0.809 24 E CB -0.650 29.061 29.700 0.018 0.000 0.756 24 E HN 0.499 8.821 8.360 -0.033 0.018 0.459 25 R N 0.359 120.813 120.500 -0.077 0.000 2.083 25 R HA -0.267 4.050 4.340 -0.039 0.000 0.237 25 R C 2.479 178.725 176.300 -0.089 0.000 1.137 25 R CA 2.947 59.003 56.100 -0.073 0.000 0.951 25 R CB -0.239 30.012 30.300 -0.081 0.000 0.851 25 R HN 0.086 8.303 8.270 -0.088 0.000 0.434 26 c N -3.340 115.138 118.600 -0.204 0.000 2.457 26 c HA -0.117 4.389 4.570 -0.107 0.000 0.278 26 c C 1.774 175.872 174.090 0.012 0.000 1.309 26 c CA 1.560 57.767 56.329 -0.202 0.000 1.735 26 c CB -1.912 40.275 42.510 -0.539 0.000 1.992 26 c HN -0.571 7.479 8.230 -0.300 0.000 0.493 27 A N 1.867 124.750 122.820 0.104 0.000 1.892 27 A HA -0.482 4.113 4.320 0.458 0.000 0.218 27 A C 1.543 179.212 177.584 0.142 0.000 1.188 27 A CA 3.309 55.525 52.037 0.298 0.000 0.631 27 A CB -1.099 18.086 19.000 0.307 0.000 0.822 27 A HN -0.093 7.952 8.150 -0.053 0.073 0.447 28 S N -2.890 112.856 115.700 0.077 0.000 2.453 28 S HA -0.211 4.291 4.470 0.054 0.000 0.231 28 S C 1.614 176.239 174.600 0.042 0.000 1.005 28 S CA 2.507 60.736 58.200 0.049 0.000 0.949 28 S CB 0.159 63.376 63.200 0.028 0.000 0.774 28 S HN -0.492 7.851 8.310 0.056 0.000 0.510 29 L N 1.120 122.366 121.223 0.039 0.000 2.007 29 L HA -0.144 4.208 4.340 0.021 0.000 0.205 29 L C 1.546 178.445 176.870 0.048 0.000 1.073 29 L CA 2.595 57.453 54.840 0.031 0.000 0.744 29 L CB 0.006 42.073 42.059 0.013 0.000 0.898 29 L HN -0.547 7.537 8.230 0.036 0.168 0.435 30 S N -2.499 113.248 115.700 0.080 0.000 2.338 30 S HA 0.013 4.518 4.470 0.059 0.000 0.197 30 S C 0.526 175.172 174.600 0.077 0.000 0.990 30 S CA 1.499 59.749 58.200 0.082 0.000 0.920 30 S CB 1.806 65.072 63.200 0.111 0.000 0.903 30 S HN 0.316 8.689 8.310 0.105 0.000 0.542 31 G N -0.972 107.890 108.800 0.102 0.000 3.216 31 G HA2 -0.166 3.936 3.960 0.080 0.000 0.221 31 G HA3 -0.166 3.829 3.960 0.059 0.000 0.221 31 G C -0.601 174.346 174.900 0.079 0.000 0.949 31 G CA -0.513 44.635 45.100 0.080 0.000 0.952 31 G HN 0.104 8.481 8.290 0.145 0.000 0.657 32 c N -0.547 118.102 118.600 0.081 0.000 2.705 32 c HA -0.128 4.483 4.570 0.069 0.000 0.365 32 c C -0.266 173.826 174.090 0.004 0.000 1.353 32 c CA -0.298 56.036 56.329 0.009 0.000 2.339 32 c CB 0.187 42.592 42.510 -0.175 0.000 2.576 32 c HN -0.297 8.010 8.230 0.128 0.000 0.716 33 K N 1.012 121.416 120.400 0.007 0.000 2.213 33 K HA 0.293 4.643 4.320 0.050 0.000 0.270 33 K C -1.860 174.674 176.600 -0.110 0.000 1.002 33 K CA -1.669 54.634 56.287 0.026 0.000 0.868 33 K CB 1.713 34.335 32.500 0.204 0.000 1.093 33 K HN 0.671 8.834 8.250 0.019 0.098 0.454 34 I N 5.583 126.123 120.570 -0.050 0.000 2.352 34 I HA 0.022 4.113 4.170 -0.132 0.000 0.290 34 I C -1.055 175.041 176.117 -0.036 0.000 1.036 34 I CA 0.236 61.506 61.300 -0.050 0.000 1.336 34 I CB 1.053 39.084 38.000 0.052 0.000 1.407 34 I HN 0.409 8.624 8.210 0.009 0.000 0.497 35 I N 7.102 127.634 120.570 -0.064 0.000 4.019 35 I HA 0.543 4.694 4.170 -0.033 0.000 0.257 35 I C -1.175 174.929 176.117 -0.022 0.000 1.421 35 I CA -1.407 59.864 61.300 -0.049 0.000 0.967 35 I CB 1.279 39.230 38.000 -0.082 0.000 1.591 35 I HN 0.033 8.185 8.210 -0.096 0.000 0.671 36 S N 0.439 116.126 115.700 -0.021 0.000 2.550 36 S HA 0.032 4.499 4.470 -0.004 0.000 0.270 36 S C -0.759 173.833 174.600 -0.013 0.000 1.145 36 S CA -0.357 57.838 58.200 -0.009 0.000 0.852 36 S CB 2.394 65.593 63.200 -0.002 0.000 1.119 36 S HN 0.078 8.371 8.310 -0.029 0.000 0.465 37 A N 1.540 124.355 122.820 -0.008 0.000 2.861 37 A HA -0.294 4.022 4.320 -0.006 0.000 0.261 37 A C 0.413 177.989 177.584 -0.015 0.000 1.351 37 A CA 0.856 52.888 52.037 -0.009 0.000 0.904 37 A CB -0.842 18.153 19.000 -0.008 0.000 1.076 37 A HN 0.618 8.766 8.150 -0.004 0.000 0.729 38 S N -5.052 110.636 115.700 -0.020 0.000 1.467 38 S HA -0.289 4.163 4.470 -0.030 0.000 0.243 38 S C -0.371 174.204 174.600 -0.042 0.000 0.713 38 S CA 2.203 60.386 58.200 -0.028 0.000 1.248 38 S CB -0.701 62.486 63.200 -0.021 0.000 1.485 38 S HN 0.237 8.481 8.310 -0.018 0.055 0.508 39 T N 5.313 119.845 114.554 -0.036 0.000 2.819 39 T HA -0.215 4.110 4.350 -0.042 0.000 0.282 39 T C -0.305 174.357 174.700 -0.062 0.000 1.013 39 T CA 1.365 63.440 62.100 -0.042 0.000 1.159 39 T CB 0.371 69.222 68.868 -0.028 0.000 1.007 39 T HN -0.518 7.614 8.240 -0.027 0.092 0.514 40 c N 7.011 125.561 118.600 -0.084 0.000 2.443 40 c HA 0.087 4.567 4.570 -0.150 0.000 0.369 40 c C -0.364 173.661 174.090 -0.107 0.000 1.241 40 c CA -2.809 53.439 56.329 -0.135 0.000 2.413 40 c CB 0.604 43.003 42.510 -0.185 0.000 2.451 40 c HN 0.253 8.438 8.230 -0.074 0.000 0.595 41 P HA 0.002 4.423 4.420 0.002 0.000 0.335 41 P C -0.239 177.076 177.300 0.025 0.000 1.416 41 P CA -0.375 62.714 63.100 -0.019 0.000 0.828 41 P CB 0.553 32.292 31.700 0.066 0.000 1.966 42 S N -1.119 114.666 115.700 0.141 0.000 2.460 42 S HA -0.264 4.254 4.470 0.081 0.000 0.241 42 S C 0.237 174.894 174.600 0.095 0.000 1.051 42 S CA 2.428 60.708 58.200 0.134 0.000 1.223 42 S CB -0.187 63.126 63.200 0.189 0.000 1.160 42 S HN -0.048 8.398 8.310 0.227 0.000 0.424 43 D N -3.866 116.628 120.400 0.156 0.000 4.404 43 D HA -0.021 4.606 4.640 -0.020 0.000 0.212 43 D C -1.827 174.546 176.300 0.122 0.000 1.442 43 D CA 0.812 54.850 54.000 0.064 0.000 1.053 43 D CB -0.590 40.241 40.800 0.050 0.000 1.282 43 D HN -0.077 8.517 8.370 0.374 0.000 0.916 44 Y N -3.182 117.103 120.300 -0.026 0.000 2.495 44 Y HA 0.449 4.985 4.550 -0.023 0.000 0.362 44 Y C -1.921 173.956 175.900 -0.038 0.000 0.956 44 Y CA -4.727 53.356 58.100 -0.028 0.000 1.127 44 Y CB -0.372 38.072 38.460 -0.027 0.000 1.173 44 Y HN -0.596 7.549 8.280 -0.225 0.000 0.639 45 P HA 0.003 4.321 4.420 -0.262 -0.055 0.255 45 P C -0.795 176.464 177.300 -0.069 0.000 1.301 45 P CA 0.263 63.263 63.100 -0.165 0.000 0.817 45 P CB 0.107 31.727 31.700 -0.133 0.000 1.259 46 K N 0.000 120.397 120.400 -0.005 0.000 2.780 46 K HA 0.000 4.302 4.320 0.009 0.023 0.191 46 K CA 0.000 56.296 56.287 0.015 0.000 0.838 46 K CB 0.000 32.502 32.500 0.004 0.000 1.064 46 K HN 0.000 8.166 8.250 0.029 0.102 0.543