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 2k2z_1_A DATA FIRST_RESID 37 DATA SEQUENCE LTGcKGKGGE cNPLDRQcKE LQAESAScGK GQKccVWLH 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 37 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 37 L C 0.000 176.839 176.870 -0.052 0.000 1.165 37 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 37 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 38 T N 3.258 117.769 114.554 -0.071 0.000 2.829 38 T HA 0.251 4.560 4.350 -0.069 0.000 0.282 38 T C 0.275 174.902 174.700 -0.123 0.000 0.990 38 T CA -0.502 61.547 62.100 -0.086 0.000 1.028 38 T CB 1.300 70.115 68.868 -0.087 0.000 0.951 38 T HN -0.206 7.989 8.240 -0.075 0.000 0.460 39 G N 2.241 110.973 108.800 -0.114 0.000 3.042 39 G HA2 0.127 3.997 3.960 -0.149 0.000 0.212 39 G HA3 0.127 4.028 3.960 -0.099 0.000 0.212 39 G C -1.660 173.135 174.900 -0.174 0.000 1.166 39 G CA 0.023 45.043 45.100 -0.133 0.000 0.767 39 G HN 0.270 8.507 8.290 -0.088 0.000 0.546 40 c N -5.170 113.324 118.600 -0.178 0.000 3.307 40 c HA 0.180 4.597 4.570 -0.256 0.000 0.350 40 c C -0.434 173.529 174.090 -0.212 0.000 1.549 40 c CA -1.671 54.542 56.329 -0.193 0.000 1.396 40 c CB 3.229 45.681 42.510 -0.096 0.000 1.970 40 c HN -0.847 7.233 8.230 -0.149 0.060 0.441 41 K N 1.885 122.198 120.400 -0.145 0.000 2.159 41 K HA -0.028 4.248 4.320 -0.074 0.000 0.210 41 K C 0.000 176.605 176.600 0.008 0.000 1.026 41 K CA 0.574 56.839 56.287 -0.037 0.000 0.959 41 K CB 0.731 33.319 32.500 0.146 0.000 0.890 41 K HN 0.594 8.785 8.250 -0.099 0.000 0.459 42 G N -2.077 106.739 108.800 0.027 0.000 4.170 42 G HA2 0.061 4.026 3.960 0.008 0.000 0.143 42 G HA3 0.061 4.041 3.960 0.033 0.000 0.143 42 G C 1.078 175.992 174.900 0.024 0.000 1.261 42 G CA 0.312 45.426 45.100 0.023 0.000 1.043 42 G HN -0.180 8.135 8.290 0.043 0.000 0.382 43 K N 0.596 121.018 120.400 0.037 0.000 2.280 43 K HA -0.103 4.231 4.320 0.023 0.000 0.202 43 K C 0.408 177.026 176.600 0.030 0.000 1.047 43 K CA 0.798 57.105 56.287 0.032 0.000 0.942 43 K CB 0.172 32.695 32.500 0.038 0.000 0.739 43 K HN 0.174 8.455 8.250 0.051 0.000 0.457 44 G N -4.622 104.199 108.800 0.036 0.000 4.226 44 G HA2 -0.111 3.855 3.960 0.010 0.000 0.220 44 G HA3 -0.111 3.866 3.960 0.028 0.000 0.220 44 G C -1.448 173.471 174.900 0.030 0.000 0.817 44 G CA -0.573 44.543 45.100 0.026 0.000 0.879 44 G HN -0.567 7.716 8.290 0.047 0.035 0.669 45 G N 1.389 110.230 108.800 0.069 0.000 2.531 45 G HA2 -0.325 3.765 3.960 0.216 0.000 0.274 45 G HA3 -0.325 3.623 3.960 -0.021 0.000 0.274 45 G C -1.133 173.875 174.900 0.181 0.000 1.159 45 G CA -0.158 45.005 45.100 0.106 0.000 0.969 45 G HN -0.350 7.996 8.290 0.093 0.000 0.554 46 E N 1.463 121.756 120.200 0.156 0.000 2.275 46 E HA 0.288 4.710 4.350 0.120 0.000 0.270 46 E C -0.981 175.664 176.600 0.075 0.000 0.882 46 E CA -1.625 54.861 56.400 0.143 0.000 0.758 46 E CB 3.601 33.432 29.700 0.219 0.000 1.195 46 E HN 0.003 8.411 8.360 0.080 0.000 0.419 47 c N 4.232 122.865 118.600 0.056 0.000 2.514 47 c HA 0.457 5.223 4.570 0.025 -0.181 0.392 47 c C -0.144 173.968 174.090 0.036 0.000 1.294 47 c CA -0.526 55.824 56.329 0.035 0.000 1.957 47 c CB -0.804 41.723 42.510 0.028 0.000 2.541 47 c HN 0.597 8.862 8.230 0.060 0.000 0.569 48 N N 3.565 122.281 118.700 0.027 0.000 2.405 48 N HA 0.565 5.323 4.740 0.030 0.000 0.285 48 N C -2.688 172.833 175.510 0.018 0.000 1.262 48 N CA -1.414 51.652 53.050 0.027 0.000 0.773 48 N CB 3.427 41.932 38.487 0.030 0.000 1.490 48 N HN 0.495 8.887 8.380 0.020 0.000 0.486 49 P HA 0.108 4.535 4.420 0.011 0.000 0.272 49 P C -0.437 176.868 177.300 0.010 0.000 1.230 49 P CA -0.121 62.987 63.100 0.012 0.000 0.788 49 P CB 0.979 32.687 31.700 0.013 0.000 0.949 50 L N -1.835 119.392 121.223 0.007 0.000 2.093 50 L HA -0.217 4.125 4.340 0.003 0.000 0.208 50 L C 1.090 177.963 176.870 0.005 0.000 1.085 50 L CA 2.347 57.190 54.840 0.004 0.000 0.755 50 L CB -0.062 41.999 42.059 0.003 0.000 0.904 50 L HN 0.408 8.642 8.230 0.007 0.000 0.435 51 D N -1.739 118.665 120.400 0.007 0.000 2.801 51 D HA 0.010 4.654 4.640 0.006 0.000 0.232 51 D C -0.936 175.370 176.300 0.010 0.000 1.128 51 D CA 0.534 54.539 54.000 0.007 0.000 1.003 51 D CB -1.352 39.452 40.800 0.007 0.000 1.110 51 D HN -0.148 8.226 8.370 0.007 0.000 0.477 52 R N -0.083 120.424 120.500 0.011 0.000 2.795 52 R HA 0.224 4.574 4.340 0.017 0.000 0.275 52 R C -1.133 175.176 176.300 0.015 0.000 0.981 52 R CA -1.672 54.437 56.100 0.016 0.000 0.917 52 R CB 3.070 33.382 30.300 0.019 0.000 1.202 52 R HN -0.765 7.439 8.270 0.009 0.072 0.469 53 Q N 3.590 123.402 119.800 0.020 0.000 3.027 53 Q HA 0.065 4.415 4.340 0.016 0.000 0.260 53 Q C -1.121 174.896 176.000 0.029 0.000 1.379 53 Q CA 0.143 55.959 55.803 0.022 0.000 1.038 53 Q CB -1.795 26.957 28.738 0.024 0.000 1.578 53 Q HN 0.344 8.628 8.270 0.023 0.000 0.571 54 c N -4.279 114.332 118.600 0.019 0.000 3.320 54 c HA 0.343 4.924 4.570 0.019 0.000 0.335 54 c C -1.691 172.396 174.090 -0.006 0.000 1.430 54 c CA -2.310 54.027 56.329 0.013 0.000 1.271 54 c CB 2.035 44.556 42.510 0.019 0.000 1.609 54 c HN -0.391 7.802 8.230 0.013 0.045 0.457 55 K N -0.374 120.011 120.400 -0.026 0.000 2.285 55 K HA -0.172 4.131 4.320 -0.028 0.000 0.255 55 K C -0.887 175.692 176.600 -0.035 0.000 1.000 55 K CA 0.926 57.190 56.287 -0.039 0.000 0.887 55 K CB 0.660 33.119 32.500 -0.070 0.000 0.997 55 K HN 0.251 8.480 8.250 -0.033 0.000 0.510 56 E N 0.042 120.222 120.200 -0.034 0.000 2.372 56 E HA 0.328 4.810 4.350 -0.029 -0.149 0.279 56 E C -1.640 174.942 176.600 -0.030 0.000 0.946 56 E CA -0.987 55.396 56.400 -0.028 0.000 0.769 56 E CB 2.313 32.003 29.700 -0.017 0.000 1.230 56 E HN 0.009 8.347 8.360 -0.036 0.000 0.442 57 L N 1.961 123.168 121.223 -0.027 0.000 2.250 57 L HA 0.443 4.768 4.340 -0.025 0.000 0.252 57 L C -0.863 175.997 176.870 -0.018 0.000 1.054 57 L CA -1.258 53.567 54.840 -0.025 0.000 0.856 57 L CB 3.278 45.318 42.059 -0.031 0.000 1.443 57 L HN 0.201 8.417 8.230 -0.024 0.000 0.427 58 Q N -0.832 118.959 119.800 -0.016 0.000 2.422 58 Q HA 0.173 4.507 4.340 -0.010 0.000 0.255 58 Q C 0.993 176.986 176.000 -0.011 0.000 0.864 58 Q CA 0.915 56.711 55.803 -0.012 0.000 0.968 58 Q CB 0.650 29.382 28.738 -0.010 0.000 1.130 58 Q HN 0.388 8.647 8.270 -0.018 0.000 0.556 59 A N 0.411 123.223 122.820 -0.013 0.000 1.975 59 A HA 0.026 4.341 4.320 -0.009 0.000 0.215 59 A C 1.255 178.832 177.584 -0.011 0.000 1.170 59 A CA 1.808 53.839 52.037 -0.011 0.000 0.656 59 A CB -0.201 18.792 19.000 -0.012 0.000 0.821 59 A HN -0.040 8.101 8.150 -0.015 0.000 0.449 60 E N -1.817 118.375 120.200 -0.015 0.000 2.473 60 E HA 0.061 4.405 4.350 -0.011 0.000 0.204 60 E C 1.532 178.125 176.600 -0.012 0.000 0.994 60 E CA 0.904 57.295 56.400 -0.015 0.000 0.945 60 E CB 0.123 29.809 29.700 -0.023 0.000 0.990 60 E HN 0.467 8.816 8.360 -0.018 0.000 0.493 61 S N -1.119 114.575 115.700 -0.011 0.000 2.447 61 S HA -0.234 4.232 4.470 -0.007 0.000 0.233 61 S C 1.208 175.806 174.600 -0.003 0.000 1.006 61 S CA 2.304 60.499 58.200 -0.007 0.000 0.957 61 S CB -0.236 62.959 63.200 -0.008 0.000 0.773 61 S HN -0.042 8.260 8.310 -0.013 0.000 0.507 62 A N 0.839 123.657 122.820 -0.004 0.000 2.067 62 A HA -0.111 4.341 4.320 -0.001 -0.133 0.219 62 A C 1.178 178.762 177.584 0.000 0.000 1.158 62 A CA 1.775 53.811 52.037 -0.002 0.000 0.661 62 A CB -0.873 18.126 19.000 -0.002 0.000 0.801 62 A HN 0.333 8.448 8.150 -0.006 0.032 0.452 63 S N -1.172 114.528 115.700 0.000 0.000 2.383 63 S HA -0.195 4.277 4.470 0.004 0.000 0.227 63 S C 1.360 175.964 174.600 0.006 0.000 1.026 63 S CA 3.045 61.247 58.200 0.003 0.000 0.981 63 S CB 0.092 63.294 63.200 0.003 0.000 0.818 63 S HN -0.328 7.820 8.310 -0.002 0.161 0.472 64 c N -2.192 116.412 118.600 0.006 0.000 2.448 64 c HA 0.042 4.619 4.570 0.011 0.000 0.280 64 c C 0.744 174.838 174.090 0.006 0.000 1.398 64 c CA 0.462 56.796 56.329 0.008 0.000 1.774 64 c CB -1.119 41.396 42.510 0.008 0.000 1.888 64 c HN -0.280 7.952 8.230 0.003 0.000 0.519 65 G N -0.496 108.306 108.800 0.004 0.000 2.516 65 G HA2 -0.263 3.783 3.960 0.003 0.000 0.220 65 G HA3 -0.263 3.700 3.960 0.004 0.000 0.220 65 G C -2.233 172.669 174.900 0.002 0.000 1.165 65 G CA -0.167 44.935 45.100 0.003 0.000 1.013 65 G HN -0.596 7.536 8.290 0.003 0.159 0.590 66 K N 3.830 124.231 120.400 0.003 0.000 2.367 66 K HA 0.155 4.476 4.320 0.001 0.000 0.263 66 K C 0.430 177.032 176.600 0.003 0.000 1.000 66 K CA -0.489 55.799 56.287 0.002 0.000 0.891 66 K CB -0.575 31.926 32.500 0.002 0.000 1.117 66 K HN 0.135 8.387 8.250 0.003 0.000 0.443 67 G N 3.773 112.574 108.800 0.003 0.000 2.227 67 G HA2 -0.283 3.679 3.960 0.003 0.000 0.168 67 G HA3 -0.283 3.680 3.960 0.004 0.000 0.168 67 G C -1.707 173.196 174.900 0.005 0.000 1.006 67 G CA -0.300 44.802 45.100 0.004 0.000 0.684 67 G HN 0.484 8.775 8.290 0.002 0.000 0.489 68 Q N -2.009 117.794 119.800 0.005 0.000 2.553 68 Q HA 0.562 4.981 4.340 0.006 -0.075 0.293 68 Q C -2.050 173.951 176.000 0.003 0.000 1.038 68 Q CA -0.822 54.984 55.803 0.006 0.000 0.777 68 Q CB 5.198 33.941 28.738 0.009 0.000 1.487 68 Q HN -0.540 7.732 8.270 0.004 0.000 0.426 69 K N -3.820 116.582 120.400 0.003 0.000 2.495 69 K HA 0.382 4.700 4.320 -0.004 0.000 0.268 69 K C -2.264 174.333 176.600 -0.004 0.000 1.008 69 K CA -2.366 53.919 56.287 -0.003 0.000 0.882 69 K CB 2.855 35.351 32.500 -0.006 0.000 1.443 69 K HN 0.355 8.609 8.250 0.006 0.000 0.447 70 c N 0.926 119.517 118.600 -0.015 0.000 2.463 70 c HA 0.472 5.178 4.570 -0.012 -0.143 0.380 70 c C -0.574 173.490 174.090 -0.044 0.000 1.264 70 c CA 0.424 56.737 56.329 -0.026 0.000 2.161 70 c CB -0.932 41.555 42.510 -0.039 0.000 2.515 70 c HN 0.415 8.634 8.230 -0.019 0.000 0.565 71 c N 5.832 124.400 118.600 -0.055 0.000 3.213 71 c HA 0.347 4.864 4.570 -0.088 0.000 0.319 71 c C -1.846 172.128 174.090 -0.193 0.000 1.386 71 c CA -1.049 55.233 56.329 -0.079 0.000 1.494 71 c CB 3.817 46.319 42.510 -0.014 0.000 1.905 71 c HN 0.028 8.236 8.230 -0.038 0.000 0.456 72 V N -2.350 117.418 119.914 -0.242 0.000 3.182 72 V HA 0.284 3.815 4.120 -0.981 0.000 0.311 72 V C -1.506 174.458 176.094 -0.217 0.000 1.221 72 V CA -1.035 60.950 62.300 -0.525 0.000 1.060 72 V CB 2.186 33.709 31.823 -0.500 0.000 1.164 72 V HN 0.160 8.264 8.190 -0.144 0.000 0.466 73 W N -0.655 120.610 121.300 -0.059 0.000 2.576 73 W HA 0.128 4.751 4.660 -0.063 0.000 0.236 73 W C -1.035 175.341 176.519 -0.238 0.000 0.989 73 W CA -0.543 56.744 57.345 -0.097 0.000 1.254 73 W CB -0.875 28.539 29.460 -0.077 0.000 0.857 73 W HN -0.042 7.512 8.180 -1.042 0.000 0.662 74 L N 0.177 121.341 121.223 -0.099 0.000 2.479 74 L HA 0.095 4.258 4.340 -0.295 0.000 0.248 74 L C -1.045 175.667 176.870 -0.264 0.000 1.205 74 L CA -0.375 54.341 54.840 -0.206 0.000 0.817 74 L CB 0.606 42.617 42.059 -0.080 0.000 1.162 74 L HN -0.687 7.347 8.230 -0.327 0.000 0.486 75 H N 0.000 119.093 119.070 0.039 0.000 2.539 75 H HA 0.000 4.565 4.556 0.015 0.000 0.296 75 H CA 0.000 56.061 56.048 0.022 0.000 1.023 75 H CB 0.000 29.780 29.762 0.031 0.000 1.292 75 H HN 0.000 8.217 8.280 -0.105 0.000 0.496