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 1fd4_1_D DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 I N 1.476 122.049 120.570 0.006 0.000 2.363 2 I HA 0.457 4.628 4.170 0.003 0.000 0.292 2 I C 1.130 177.250 176.117 0.004 0.000 1.075 2 I CA 0.268 61.570 61.300 0.004 0.000 1.333 2 I CB 1.266 39.269 38.000 0.005 0.000 1.415 2 I HN 0.675 nan 8.210 nan 0.000 0.502 3 G N 4.689 113.490 108.800 0.002 0.000 4.773 3 G HA2 0.340 4.302 3.960 0.003 0.000 0.269 3 G HA3 0.340 4.302 3.960 0.003 0.000 0.269 3 G C -0.703 174.196 174.900 -0.001 0.000 0.992 3 G CA -0.217 44.884 45.100 0.002 0.000 0.775 3 G HN 0.745 nan 8.290 nan 0.000 0.471 4 D N -2.200 118.198 120.400 -0.003 0.000 2.609 4 D HA 0.462 5.103 4.640 0.003 0.000 0.239 4 D C -2.077 174.216 176.300 -0.011 0.000 1.229 4 D CA -1.400 52.596 54.000 -0.007 0.000 0.808 4 D CB 2.323 43.119 40.800 -0.006 0.000 1.448 4 D HN -0.136 nan 8.370 nan 0.000 0.433 5 P HA -0.107 nan 4.420 nan 0.000 0.219 5 P C 1.400 178.688 177.300 -0.020 0.000 1.150 5 P CA 0.481 63.568 63.100 -0.022 0.000 0.814 5 P CB 0.225 31.909 31.700 -0.027 0.000 0.787 6 V N 0.452 120.356 119.914 -0.016 0.000 2.307 6 V HA -0.186 3.936 4.120 0.003 0.000 0.245 6 V C 2.622 178.710 176.094 -0.010 0.000 1.045 6 V CA 2.575 64.867 62.300 -0.013 0.000 1.024 6 V CB -1.920 29.897 31.823 -0.011 0.000 0.651 6 V HN 0.154 nan 8.190 nan 0.000 0.449 7 T N -1.017 113.532 114.554 -0.008 0.000 2.720 7 T HA -0.293 4.059 4.350 0.003 0.000 0.268 7 T C 1.973 176.670 174.700 -0.005 0.000 1.037 7 T CA 1.926 64.023 62.100 -0.005 0.000 1.144 7 T CB -0.637 68.229 68.868 -0.003 0.000 0.864 7 T HN 0.632 nan 8.240 nan 0.000 0.444 8 c N 0.948 119.543 118.600 -0.008 0.000 2.432 8 c HA 0.043 4.615 4.570 0.003 0.000 0.277 8 c C 2.613 176.696 174.090 -0.011 0.000 1.249 8 c CA 0.503 56.826 56.329 -0.009 0.000 1.725 8 c CB -1.466 41.036 42.510 -0.014 0.000 2.028 8 c HN 0.556 nan 8.230 nan 0.000 0.477 9 L N 0.662 121.875 121.223 -0.017 0.000 2.156 9 L HA -0.068 4.274 4.340 0.003 0.000 0.208 9 L C 2.773 179.637 176.870 -0.011 0.000 1.095 9 L CA 1.615 56.444 54.840 -0.019 0.000 0.770 9 L CB -0.724 41.320 42.059 -0.026 0.000 0.914 9 L HN 0.404 nan 8.230 nan 0.000 0.439 10 K N 0.276 120.671 120.400 -0.008 0.000 2.209 10 K HA -0.163 4.159 4.320 0.003 0.000 0.204 10 K C 2.122 178.722 176.600 -0.001 0.000 1.048 10 K CA 1.553 57.837 56.287 -0.005 0.000 0.940 10 K CB 0.043 32.540 32.500 -0.004 0.000 0.729 10 K HN 0.342 nan 8.250 nan 0.000 0.451 11 S N -1.270 114.431 115.700 0.001 0.000 2.603 11 S HA 0.104 4.575 4.470 0.003 0.000 0.220 11 S C 1.219 175.825 174.600 0.010 0.000 0.967 11 S CA 0.576 58.779 58.200 0.006 0.000 0.920 11 S CB 0.286 63.490 63.200 0.008 0.000 0.773 11 S HN 0.517 nan 8.310 nan 0.000 0.529 12 G N 0.204 109.008 108.800 0.008 0.000 2.176 12 G HA2 -0.062 3.899 3.960 0.003 0.000 0.232 12 G HA3 -0.062 3.899 3.960 0.003 0.000 0.232 12 G C 0.328 175.239 174.900 0.018 0.000 0.986 12 G CA -0.011 45.097 45.100 0.013 0.000 0.643 12 G HN 1.142 nan 8.290 nan 0.000 0.522 13 A N -0.212 122.615 122.820 0.012 0.000 2.301 13 A HA 0.928 5.250 4.320 0.003 0.000 0.287 13 A C 0.468 178.040 177.584 -0.020 0.000 1.274 13 A CA 0.038 52.082 52.037 0.012 0.000 0.865 13 A CB 0.435 19.444 19.000 0.015 0.000 1.324 13 A HN 1.732 nan 8.150 nan 0.000 0.508 14 I N -3.107 117.433 120.570 -0.050 0.000 2.730 14 I HA 0.605 4.777 4.170 0.003 0.000 0.298 14 I C -1.286 174.770 176.117 -0.102 0.000 1.089 14 I CA -0.779 60.461 61.300 -0.100 0.000 1.041 14 I CB 1.750 39.649 38.000 -0.168 0.000 1.235 14 I HN 0.418 nan 8.210 nan 0.000 0.423 15 c N 4.763 123.286 118.600 -0.127 0.000 2.307 15 c HA 0.524 5.096 4.570 0.003 0.000 0.340 15 c C 0.061 174.029 174.090 -0.203 0.000 1.275 15 c CA -0.116 56.147 56.329 -0.111 0.000 1.811 15 c CB -0.413 42.042 42.510 -0.091 0.000 2.372 15 c HN 0.676 nan 8.230 nan 0.000 0.531 16 H N 4.426 123.396 119.070 -0.167 0.000 2.457 16 H HA 0.223 4.781 4.556 0.002 0.000 0.335 16 H C -1.520 173.714 175.328 -0.156 0.000 1.115 16 H CA -1.077 54.844 56.048 -0.211 0.000 1.219 16 H CB 2.273 31.856 29.762 -0.300 0.000 1.471 16 H HN 0.464 nan 8.280 nan 0.000 0.491 17 P HA -0.087 nan 4.420 nan 0.000 0.219 17 P C 0.958 178.264 177.300 0.010 0.000 1.150 17 P CA 0.859 63.938 63.100 -0.034 0.000 0.814 17 P CB 0.992 32.666 31.700 -0.044 0.000 0.787 18 V N -2.573 117.348 119.914 0.012 0.000 3.229 18 V HA 0.223 4.345 4.120 0.003 0.000 0.239 18 V C 0.526 176.742 176.094 0.205 0.000 1.390 18 V CA 0.437 62.808 62.300 0.119 0.000 1.231 18 V CB 0.281 32.236 31.823 0.219 0.000 1.025 18 V HN 0.021 nan 8.190 nan 0.000 0.461 19 F N -1.980 117.978 119.950 0.014 0.000 2.668 19 F HA 0.702 5.231 4.527 0.004 0.000 0.309 19 F C -0.718 174.962 175.800 -0.199 0.000 1.117 19 F CA -1.443 56.526 58.000 -0.052 0.000 0.951 19 F CB 0.548 39.520 39.000 -0.047 0.000 1.323 19 F HN -0.236 nan 8.300 nan 0.000 0.451 20 c N 3.125 121.700 118.600 -0.041 0.000 2.576 20 c HA 0.444 5.016 4.570 0.003 0.000 0.401 20 c C -1.952 172.115 174.090 -0.037 0.000 1.314 20 c CA -0.779 55.418 56.329 -0.221 0.000 1.855 20 c CB -0.414 42.093 42.510 -0.004 0.000 2.537 20 c HN 0.499 nan 8.230 nan 0.000 0.578 21 P HA 0.058 nan 4.420 nan 0.000 0.268 21 P C 0.298 177.731 177.300 0.222 0.000 1.208 21 P CA -0.085 63.090 63.100 0.126 0.000 0.777 21 P CB 0.399 32.196 31.700 0.163 0.000 0.875 22 R N 2.808 123.406 120.500 0.164 0.000 4.219 22 R HA -0.068 4.274 4.340 0.003 0.000 0.203 22 R C 0.654 176.970 176.300 0.025 0.000 2.173 22 R CA 0.440 56.591 56.100 0.085 0.000 1.776 22 R CB -0.506 29.828 30.300 0.056 0.000 1.150 22 R HN 0.374 nan 8.270 nan 0.000 0.637 23 R N -1.759 118.737 120.500 -0.007 0.000 2.425 23 R HA 0.029 4.370 4.340 0.003 0.000 0.299 23 R C -1.046 175.031 176.300 -0.372 0.000 0.830 23 R CA -0.181 55.798 56.100 -0.201 0.000 1.052 23 R CB -0.193 29.924 30.300 -0.304 0.000 1.747 23 R HN 0.061 nan 8.270 nan 0.000 0.472 24 Y N 1.723 122.024 120.300 0.001 0.000 2.509 24 Y HA 0.512 5.063 4.550 0.000 0.000 0.341 24 Y C 0.103 176.006 175.900 0.005 0.000 1.038 24 Y CA -1.167 56.934 58.100 0.003 0.000 1.089 24 Y CB 2.007 40.465 38.460 -0.004 0.000 1.241 24 Y HN -0.161 nan 8.280 nan 0.000 0.468 25 K N 2.298 122.804 120.400 0.178 0.000 2.281 25 K HA 0.218 4.539 4.320 0.003 0.000 0.272 25 K C -0.651 176.007 176.600 0.098 0.000 1.048 25 K CA -0.552 55.797 56.287 0.104 0.000 0.898 25 K CB 0.908 33.448 32.500 0.067 0.000 1.128 25 K HN 0.694 nan 8.250 nan 0.000 0.460 26 Q N 5.145 124.990 119.800 0.076 0.000 2.255 26 Q HA 0.037 4.378 4.340 0.003 0.000 0.280 26 Q C 0.297 176.323 176.000 0.044 0.000 1.068 26 Q CA 0.275 56.111 55.803 0.055 0.000 0.911 26 Q CB 0.387 29.153 28.738 0.048 0.000 1.157 26 Q HN 0.888 nan 8.270 nan 0.000 0.380 27 I N 0.887 121.479 120.570 0.037 0.000 4.147 27 I HA 0.576 4.748 4.170 0.003 0.000 0.329 27 I C 0.391 176.521 176.117 0.022 0.000 1.424 27 I CA -0.004 61.314 61.300 0.029 0.000 1.127 27 I CB 0.662 38.680 38.000 0.031 0.000 1.128 27 I HN 0.655 nan 8.210 nan 0.000 0.417 28 G N 1.411 110.224 108.800 0.021 0.000 2.368 28 G HA2 0.320 4.281 3.960 0.003 0.000 0.269 28 G HA3 0.320 4.281 3.960 0.003 0.000 0.269 28 G C -0.788 174.120 174.900 0.015 0.000 1.291 28 G CA 0.098 45.207 45.100 0.016 0.000 0.903 28 G HN 0.342 nan 8.290 nan 0.000 0.483 29 T N -3.427 111.132 114.554 0.010 0.000 2.858 29 T HA 0.556 4.908 4.350 0.003 0.000 0.285 29 T C -0.276 174.425 174.700 0.001 0.000 1.052 29 T CA -0.143 61.962 62.100 0.008 0.000 1.009 29 T CB 1.717 70.591 68.868 0.009 0.000 1.241 29 T HN 1.109 nan 8.240 nan 0.000 0.542 30 c N 1.260 119.859 118.600 -0.003 0.000 2.513 30 c HA 0.775 5.347 4.570 0.003 0.000 0.281 30 c C 1.875 175.960 174.090 -0.009 0.000 1.501 30 c CA 0.063 56.386 56.329 -0.011 0.000 1.749 30 c CB -1.508 40.989 42.510 -0.022 0.000 2.955 30 c HN 1.371 nan 8.230 nan 0.000 0.532 31 G N 2.153 110.951 108.800 -0.004 0.000 5.155 31 G HA2 -0.279 3.683 3.960 0.003 0.000 0.239 31 G HA3 -0.279 3.683 3.960 0.003 0.000 0.239 31 G C 0.261 175.160 174.900 -0.002 0.000 1.409 31 G CA 0.311 45.409 45.100 -0.003 0.000 0.927 31 G HN 0.859 nan 8.290 nan 0.000 0.710 32 L N 0.565 121.786 121.223 -0.004 0.000 2.499 32 L HA 0.567 4.909 4.340 0.003 0.000 0.273 32 L C -2.117 174.754 176.870 0.003 0.000 1.195 32 L CA -1.544 53.295 54.840 -0.002 0.000 0.882 32 L CB -0.274 41.782 42.059 -0.005 0.000 1.133 32 L HN 0.108 nan 8.230 nan 0.000 0.483 33 P HA 0.059 nan 4.420 nan 0.000 0.265 33 P C 0.992 178.301 177.300 0.015 0.000 1.187 33 P CA 1.202 64.309 63.100 0.010 0.000 0.766 33 P CB 0.917 32.623 31.700 0.010 0.000 0.820 34 G N 1.211 110.024 108.800 0.022 0.000 2.241 34 G HA2 -0.229 3.733 3.960 0.003 0.000 0.244 34 G HA3 -0.229 3.733 3.960 0.003 0.000 0.244 34 G C 0.344 175.265 174.900 0.035 0.000 0.998 34 G CA 0.358 45.478 45.100 0.033 0.000 0.621 34 G HN 0.840 nan 8.290 nan 0.000 0.519 35 T N -0.473 114.093 114.554 0.020 0.000 2.909 35 T HA 0.659 5.011 4.350 0.003 0.000 0.289 35 T C -0.250 174.461 174.700 0.018 0.000 1.005 35 T CA -0.280 61.828 62.100 0.013 0.000 1.084 35 T CB 2.190 71.056 68.868 -0.004 0.000 0.975 35 T HN 0.250 nan 8.240 nan 0.000 0.509 36 K N 1.423 121.836 120.400 0.021 0.000 2.324 36 K HA 0.412 4.734 4.320 0.003 0.000 0.253 36 K C -0.952 175.654 176.600 0.011 0.000 0.932 36 K CA -0.649 55.651 56.287 0.023 0.000 0.799 36 K CB 1.978 34.499 32.500 0.034 0.000 1.154 36 K HN 0.799 nan 8.250 nan 0.000 0.425 37 c N 3.979 122.583 118.600 0.008 0.000 2.281 37 c HA 0.433 5.005 4.570 0.003 0.000 0.336 37 c C 0.097 174.192 174.090 0.008 0.000 1.217 37 c CA -0.340 55.989 56.329 0.000 0.000 1.730 37 c CB -1.518 40.993 42.510 0.002 0.000 2.338 37 c HN 0.734 nan 8.230 nan 0.000 0.521 38 c N 5.563 124.158 118.600 -0.008 0.000 2.382 38 c HA 0.783 5.355 4.570 0.003 0.000 0.327 38 c C -0.283 173.833 174.090 0.044 0.000 1.250 38 c CA -0.574 55.756 56.329 0.002 0.000 1.707 38 c CB 0.943 43.397 42.510 -0.094 0.000 2.272 38 c HN 0.900 nan 8.230 nan 0.000 0.506 39 K N 2.038 122.526 120.400 0.146 0.000 2.535 39 K HA 0.346 4.668 4.320 0.003 0.000 0.250 39 K C -0.834 175.907 176.600 0.235 0.000 0.948 39 K CA -0.346 56.053 56.287 0.187 0.000 0.796 39 K CB 0.882 33.440 32.500 0.097 0.000 1.216 39 K HN 0.659 nan 8.250 nan 0.000 0.432 40 K N 5.937 126.495 120.400 0.264 0.000 2.378 40 K HA 0.207 4.529 4.320 0.003 0.000 0.288 40 K C -1.747 174.872 176.600 0.032 0.000 1.057 40 K CA -1.247 55.079 56.287 0.066 0.000 0.971 40 K CB 0.324 32.787 32.500 -0.062 0.000 0.975 40 K HN 0.486 nan 8.250 nan 0.000 0.475 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.107 63.100 0.011 0.000 0.000 41 P CB 0.000 31.704 31.700 0.007 0.000 0.000