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 1dxg_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 2 N N 0.957 119.705 118.700 0.080 0.000 2.430 2 N HA 0.376 5.117 4.740 0.002 0.000 0.298 2 N C -0.705 174.839 175.510 0.058 0.000 1.130 2 N CA -0.512 52.572 53.050 0.056 0.000 0.894 2 N CB 1.155 39.675 38.487 0.055 0.000 1.209 2 N HN 0.716 nan 8.380 nan 0.000 0.503 3 E N -0.049 120.173 120.200 0.036 0.000 2.502 3 E HA 0.095 4.447 4.350 0.002 0.000 0.261 3 E C 0.809 177.433 176.600 0.040 0.000 0.974 3 E CA 0.899 57.318 56.400 0.032 0.000 0.936 3 E CB 0.194 29.907 29.700 0.021 0.000 0.926 3 E HN 0.846 nan 8.360 nan 0.000 0.459 4 G N 3.473 112.298 108.800 0.042 0.000 2.253 4 G HA2 -0.247 3.714 3.960 0.002 0.000 0.251 4 G HA3 -0.247 3.714 3.960 0.002 0.000 0.251 4 G C -0.023 174.910 174.900 0.055 0.000 0.998 4 G CA 0.139 45.262 45.100 0.039 0.000 0.621 4 G HN 0.590 nan 8.290 nan 0.000 0.524 5 D N 0.407 120.861 120.400 0.091 0.000 2.414 5 D HA 0.447 5.088 4.640 0.002 0.000 0.242 5 D C 0.435 176.832 176.300 0.162 0.000 1.129 5 D CA 0.223 54.298 54.000 0.126 0.000 0.885 5 D CB 1.710 42.667 40.800 0.261 0.000 1.198 5 D HN 0.189 nan 8.370 nan 0.000 0.437 6 V N 3.136 123.089 119.914 0.065 0.000 2.417 6 V HA 0.284 4.405 4.120 0.002 0.000 0.291 6 V C -0.767 175.321 176.094 -0.009 0.000 1.024 6 V CA -0.607 61.734 62.300 0.068 0.000 0.861 6 V CB 0.781 32.606 31.823 0.003 0.000 0.985 6 V HN 0.377 nan 8.190 nan 0.000 0.436 7 Y N 3.217 123.517 120.300 -0.000 0.000 2.446 7 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 7 Y C 0.106 176.006 175.900 -0.000 0.000 0.984 7 Y CA -0.810 57.290 58.100 -0.000 0.000 1.058 7 Y CB 2.068 40.528 38.460 -0.000 0.000 1.220 7 Y HN 0.452 nan 8.280 nan 0.000 0.455 8 K N 2.111 122.578 120.400 0.111 0.000 2.324 8 K HA 0.543 4.864 4.320 0.002 0.000 0.253 8 K C -1.387 175.258 176.600 0.074 0.000 0.932 8 K CA -0.675 55.654 56.287 0.070 0.000 0.799 8 K CB 1.546 34.059 32.500 0.022 0.000 1.154 8 K HN 0.826 nan 8.250 nan 0.000 0.425 9 C N 4.640 123.974 119.300 0.058 0.000 2.373 9 C HA 0.238 4.699 4.460 0.002 0.000 0.354 9 C C 1.166 176.173 174.990 0.029 0.000 1.249 9 C CA -0.185 58.860 59.018 0.045 0.000 1.784 9 C CB -0.722 27.039 27.740 0.035 0.000 2.408 9 C HN 0.995 nan 8.230 nan 0.000 0.542 10 E N 2.836 123.051 120.200 0.025 0.000 2.268 10 E HA -0.123 4.228 4.350 0.002 0.000 0.195 10 E C 1.573 178.181 176.600 0.013 0.000 0.995 10 E CA 1.050 57.460 56.400 0.016 0.000 0.836 10 E CB 0.160 29.868 29.700 0.013 0.000 0.763 10 E HN 0.806 nan 8.360 nan 0.000 0.491 11 L N -0.010 121.222 121.223 0.014 0.000 2.102 11 L HA -0.068 4.273 4.340 0.002 0.000 0.202 11 L C 2.587 179.464 176.870 0.010 0.000 1.076 11 L CA 0.935 55.782 54.840 0.011 0.000 0.761 11 L CB -0.230 41.836 42.059 0.011 0.000 0.921 11 L HN 0.368 nan 8.230 nan 0.000 0.444 12 C N -2.012 117.295 119.300 0.012 0.000 3.038 12 C HA 0.569 5.030 4.460 0.002 0.000 0.279 12 C C 1.646 176.643 174.990 0.011 0.000 1.276 12 C CA -0.200 58.824 59.018 0.010 0.000 1.697 12 C CB -0.320 27.427 27.740 0.010 0.000 2.032 12 C HN 0.726 nan 8.230 nan 0.000 0.636 13 G N 0.952 109.760 108.800 0.014 0.000 2.162 13 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 13 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 13 G C -0.027 174.883 174.900 0.017 0.000 0.976 13 G CA 0.669 45.777 45.100 0.014 0.000 0.655 13 G HN 0.913 nan 8.290 nan 0.000 0.533 14 Q N 0.079 119.891 119.800 0.020 0.000 2.332 14 Q HA 0.511 4.853 4.340 0.002 0.000 0.263 14 Q C -0.227 175.793 176.000 0.033 0.000 0.979 14 Q CA -0.168 55.649 55.803 0.023 0.000 0.885 14 Q CB 0.938 29.688 28.738 0.021 0.000 1.218 14 Q HN 0.274 nan 8.270 nan 0.000 0.405 15 V N 5.402 125.336 119.914 0.033 0.000 2.540 15 V HA 0.530 4.651 4.120 0.002 0.000 0.302 15 V C -0.473 175.650 176.094 0.049 0.000 1.035 15 V CA -0.679 61.648 62.300 0.045 0.000 0.873 15 V CB 1.618 33.460 31.823 0.032 0.000 0.992 15 V HN 0.693 nan 8.190 nan 0.000 0.428 16 V N 1.956 121.914 119.914 0.074 0.000 2.914 16 V HA 0.767 4.888 4.120 0.002 0.000 0.314 16 V C -0.704 175.445 176.094 0.091 0.000 1.084 16 V CA -1.012 61.327 62.300 0.064 0.000 0.963 16 V CB 1.988 33.837 31.823 0.044 0.000 1.025 16 V HN 0.850 nan 8.190 nan 0.000 0.432 17 K N 2.070 122.509 120.400 0.066 0.000 2.292 17 K HA 0.709 5.030 4.320 0.002 0.000 0.257 17 K C -1.270 175.364 176.600 0.057 0.000 0.940 17 K CA -0.737 55.594 56.287 0.074 0.000 0.811 17 K CB 2.230 34.759 32.500 0.048 0.000 1.120 17 K HN 0.728 nan 8.250 nan 0.000 0.428 18 V N 6.643 126.599 119.914 0.071 0.000 2.470 18 V HA 0.043 4.165 4.120 0.002 0.000 0.276 18 V C 1.133 177.243 176.094 0.026 0.000 1.040 18 V CA 0.112 62.433 62.300 0.035 0.000 1.008 18 V CB 0.831 32.680 31.823 0.043 0.000 0.990 18 V HN 0.841 nan 8.190 nan 0.000 0.477 19 L N 3.218 124.448 121.223 0.012 0.000 2.316 19 L HA 0.354 4.695 4.340 0.002 0.000 0.207 19 L C 0.812 177.685 176.870 0.006 0.000 1.070 19 L CA 0.683 55.529 54.840 0.010 0.000 0.820 19 L CB 0.297 42.360 42.059 0.006 0.000 0.992 19 L HN 0.602 nan 8.230 nan 0.000 0.466 20 E N 0.290 120.490 120.200 -0.000 0.000 2.263 20 E HA 0.194 4.545 4.350 0.002 0.000 0.268 20 E C -1.005 175.590 176.600 -0.008 0.000 0.884 20 E CA -0.473 55.926 56.400 -0.002 0.000 0.766 20 E CB 2.096 31.793 29.700 -0.005 0.000 1.196 20 E HN 0.121 nan 8.360 nan 0.000 0.416 21 E N 1.482 121.679 120.200 -0.004 0.000 2.392 21 E HA 0.566 4.917 4.350 0.002 0.000 0.259 21 E C 0.023 176.613 176.600 -0.016 0.000 1.108 21 E CA -0.521 55.874 56.400 -0.008 0.000 0.916 21 E CB 1.019 30.720 29.700 0.001 0.000 0.989 21 E HN 0.447 nan 8.360 nan 0.000 0.432 22 G N -0.667 108.118 108.800 -0.025 0.000 2.704 22 G HA2 0.470 4.431 3.960 0.002 0.000 0.293 22 G HA3 0.470 4.431 3.960 0.002 0.000 0.293 22 G C 0.115 174.997 174.900 -0.029 0.000 1.421 22 G CA -0.675 44.408 45.100 -0.027 0.000 0.870 22 G HN 0.614 nan 8.290 nan 0.000 0.492 23 G N -0.699 108.087 108.800 -0.023 0.000 2.920 23 G HA2 0.419 4.380 3.960 0.002 0.000 0.208 23 G HA3 0.419 4.380 3.960 0.002 0.000 0.208 23 G C 0.900 175.783 174.900 -0.029 0.000 1.159 23 G CA 0.749 45.836 45.100 -0.020 0.000 0.784 23 G HN 0.949 nan 8.290 nan 0.000 0.535 24 G N -0.293 108.483 108.800 -0.040 0.000 2.539 24 G HA2 0.421 4.382 3.960 0.002 0.000 0.258 24 G HA3 0.421 4.382 3.960 0.002 0.000 0.258 24 G C -0.340 174.520 174.900 -0.068 0.000 1.202 24 G CA -0.167 44.906 45.100 -0.045 0.000 0.851 24 G HN 0.054 nan 8.290 nan 0.000 0.556 25 T N 1.688 116.205 114.554 -0.061 0.000 2.771 25 T HA 0.306 4.658 4.350 0.002 0.000 0.291 25 T C 0.581 175.219 174.700 -0.104 0.000 0.954 25 T CA -0.173 61.880 62.100 -0.077 0.000 1.045 25 T CB 0.857 69.705 68.868 -0.034 0.000 0.917 25 T HN 0.242 nan 8.240 nan 0.000 0.484 26 L N 3.841 124.954 121.223 -0.184 0.000 2.410 26 L HA 0.380 4.721 4.340 0.002 0.000 0.273 26 L C -0.168 176.651 176.870 -0.085 0.000 1.144 26 L CA -0.426 54.309 54.840 -0.175 0.000 0.863 26 L CB 0.421 42.281 42.059 -0.331 0.000 1.140 26 L HN 0.324 nan 8.230 nan 0.000 0.463 27 V N 2.923 122.808 119.914 -0.049 0.000 2.680 27 V HA 0.490 4.611 4.120 0.002 0.000 0.309 27 V C -0.529 175.559 176.094 -0.009 0.000 1.052 27 V CA -0.579 61.711 62.300 -0.017 0.000 0.908 27 V CB 2.219 34.033 31.823 -0.014 0.000 1.001 27 V HN 0.907 nan 8.190 nan 0.000 0.431 28 C N 3.761 123.065 119.300 0.006 0.000 2.782 28 C HA 0.556 5.017 4.460 0.002 0.000 0.328 28 C C 0.684 175.680 174.990 0.011 0.000 1.145 28 C CA -0.415 58.607 59.018 0.008 0.000 1.358 28 C CB 0.128 27.877 27.740 0.016 0.000 1.841 28 C HN 1.191 nan 8.230 nan 0.000 0.477 29 C N 4.257 123.561 119.300 0.007 0.000 4.350 29 C HA -0.019 4.443 4.460 0.002 0.000 0.302 29 C C 1.710 176.704 174.990 0.007 0.000 1.390 29 C CA 1.766 60.788 59.018 0.007 0.000 2.016 29 C CB -2.476 25.269 27.740 0.009 0.000 1.271 29 C HN 2.522 nan 8.230 nan 0.000 0.760 30 G N 0.056 108.859 108.800 0.005 0.000 2.189 30 G HA2 -0.257 3.704 3.960 0.002 0.000 0.267 30 G HA3 -0.257 3.704 3.960 0.002 0.000 0.267 30 G C -0.183 174.721 174.900 0.007 0.000 0.975 30 G CA 1.292 46.395 45.100 0.004 0.000 0.644 30 G HN 1.214 nan 8.290 nan 0.000 0.537 31 E N -0.026 120.181 120.200 0.011 0.000 2.392 31 E HA 0.565 4.916 4.350 0.002 0.000 0.269 31 E C -1.565 175.049 176.600 0.023 0.000 0.924 31 E CA -1.233 55.176 56.400 0.016 0.000 0.784 31 E CB 1.116 30.826 29.700 0.017 0.000 1.292 31 E HN -0.050 nan 8.360 nan 0.000 0.447 32 D N 1.639 122.056 120.400 0.029 0.000 2.472 32 D HA 0.056 4.698 4.640 0.002 0.000 0.248 32 D C 0.039 176.385 176.300 0.077 0.000 1.174 32 D CA 0.687 54.714 54.000 0.045 0.000 0.883 32 D CB 0.347 41.179 40.800 0.053 0.000 1.149 32 D HN 0.340 nan 8.370 nan 0.000 0.488 33 M N 1.190 120.853 119.600 0.104 0.000 2.252 33 M HA 0.061 4.542 4.480 0.002 0.000 0.333 33 M C -0.086 176.384 176.300 0.284 0.000 1.111 33 M CA -0.079 55.330 55.300 0.181 0.000 1.140 33 M CB 0.655 33.378 32.600 0.204 0.000 1.538 33 M HN 0.012 nan 8.290 nan 0.000 0.448 34 V N 3.202 123.215 119.914 0.164 0.000 2.407 34 V HA 0.211 4.332 4.120 0.002 0.000 0.278 34 V C 0.221 176.193 176.094 -0.203 0.000 1.037 34 V CA -0.802 61.515 62.300 0.028 0.000 0.900 34 V CB 1.259 33.080 31.823 -0.003 0.000 0.983 34 V HN 0.712 nan 8.190 nan 0.000 0.459 35 K N 4.378 124.478 120.400 -0.500 0.000 2.401 35 K HA 0.166 4.487 4.320 0.002 0.000 0.278 35 K C 0.015 176.378 176.600 -0.394 0.000 1.018 35 K CA -0.260 55.493 56.287 -0.891 0.000 0.981 35 K CB 0.515 32.554 32.500 -0.768 0.000 0.933 35 K HN 0.625 nan 8.250 nan 0.000 0.477 36 Q N 0.000 119.603 119.800 -0.328 0.000 2.315 36 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 36 Q CA 0.000 55.703 55.803 -0.166 0.000 1.022 36 Q CB 0.000 28.672 28.738 -0.109 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481