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 1oco_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.565 177.584 -0.031 0.000 1.274 6 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 6 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 7 P HA 0.272 nan 4.420 nan 0.000 0.260 7 P C -0.077 177.174 177.300 -0.082 0.000 1.172 7 P CA 0.577 63.635 63.100 -0.070 0.000 0.760 7 P CB 0.510 32.149 31.700 -0.103 0.000 0.773 8 D N 1.353 121.712 120.400 -0.068 0.000 2.433 8 D HA 0.007 4.647 4.640 -0.000 0.000 0.255 8 D C 0.883 177.107 176.300 -0.127 0.000 1.226 8 D CA -0.589 53.368 54.000 -0.071 0.000 1.015 8 D CB 0.076 40.843 40.800 -0.054 0.000 1.091 8 D HN 0.252 nan 8.370 nan 0.000 0.527 9 F N 0.196 119.978 119.950 -0.281 0.000 2.087 9 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 9 F C 1.861 177.537 175.800 -0.208 0.000 1.100 9 F CA 1.906 59.778 58.000 -0.214 0.000 1.226 9 F CB -0.536 38.336 39.000 -0.213 0.000 0.983 9 F HN 0.458 nan 8.300 nan 0.000 0.479 10 H N -1.289 117.979 119.070 0.331 0.000 2.546 10 H HA -0.057 4.499 4.556 -0.000 0.000 0.277 10 H C 1.535 176.864 175.328 0.002 0.000 1.004 10 H CA 0.735 56.904 56.048 0.202 0.000 1.231 10 H CB -0.232 29.655 29.762 0.208 0.000 1.382 10 H HN 0.286 nan 8.280 nan 0.000 0.580 11 D N 0.764 121.140 120.400 -0.041 0.000 2.162 11 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 11 D C 1.926 178.106 176.300 -0.199 0.000 0.967 11 D CA 1.108 55.056 54.000 -0.086 0.000 0.840 11 D CB 0.124 40.871 40.800 -0.089 0.000 0.972 11 D HN 0.605 nan 8.370 nan 0.000 0.482 12 K N -0.960 119.181 120.400 -0.432 0.000 2.334 12 K HA 0.022 4.343 4.320 -0.000 0.000 0.195 12 K C 0.926 177.115 176.600 -0.686 0.000 1.045 12 K CA 0.518 56.424 56.287 -0.635 0.000 1.004 12 K CB 0.148 32.085 32.500 -0.938 0.000 0.837 12 K HN 0.108 nan 8.250 nan 0.000 0.510 13 Y N 0.885 121.019 120.300 -0.276 0.000 2.430 13 Y HA 0.340 4.890 4.550 0.000 0.000 0.254 13 Y C 2.364 178.211 175.900 -0.088 0.000 1.088 13 Y CA -0.500 57.433 58.100 -0.278 0.000 1.267 13 Y CB -0.281 37.786 38.460 -0.654 0.000 1.204 13 Y HN 0.114 nan 8.280 nan 0.000 0.515 14 G N 1.440 110.312 108.800 0.120 0.000 2.631 14 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 14 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 14 G C 1.376 176.341 174.900 0.109 0.000 1.214 14 G CA 1.925 47.123 45.100 0.164 0.000 0.785 14 G HN 0.410 nan 8.290 nan 0.000 0.596 15 N N 1.093 119.833 118.700 0.068 0.000 2.205 15 N HA 0.028 4.768 4.740 -0.000 0.000 0.186 15 N C 2.384 177.929 175.510 0.059 0.000 1.015 15 N CA 1.352 54.434 53.050 0.052 0.000 0.862 15 N CB -0.227 38.279 38.487 0.030 0.000 0.986 15 N HN 0.435 nan 8.380 nan 0.000 0.429 16 A N 0.561 123.423 122.820 0.071 0.000 1.835 16 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 16 A C 2.356 179.982 177.584 0.071 0.000 1.199 16 A CA 1.494 53.571 52.037 0.067 0.000 0.615 16 A CB -1.061 17.988 19.000 0.081 0.000 0.838 16 A HN 0.073 nan 8.150 nan 0.000 0.444 17 V N 0.061 120.032 119.914 0.095 0.000 2.250 17 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 17 V C 2.519 178.668 176.094 0.093 0.000 1.060 17 V CA 2.246 64.608 62.300 0.103 0.000 1.030 17 V CB -1.123 30.799 31.823 0.165 0.000 0.643 17 V HN 0.574 nan 8.190 nan 0.000 0.445 18 L N 0.641 121.918 121.223 0.090 0.000 1.990 18 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 18 L C 2.440 179.351 176.870 0.068 0.000 1.072 18 L CA 2.591 57.475 54.840 0.073 0.000 0.755 18 L CB -1.203 40.892 42.059 0.060 0.000 0.889 18 L HN 0.258 nan 8.230 nan 0.000 0.432 19 A N -0.923 121.934 122.820 0.062 0.000 1.835 19 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 19 A C 2.437 180.063 177.584 0.071 0.000 1.199 19 A CA 2.585 54.657 52.037 0.058 0.000 0.615 19 A CB -1.361 17.667 19.000 0.048 0.000 0.838 19 A HN 0.662 nan 8.150 nan 0.000 0.444 20 S N -0.184 115.557 115.700 0.068 0.000 2.370 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 20 S C 2.054 176.725 174.600 0.120 0.000 1.033 20 S CA 1.553 59.799 58.200 0.077 0.000 1.011 20 S CB -1.378 61.848 63.200 0.043 0.000 0.852 20 S HN 0.789 nan 8.310 nan 0.000 0.457 21 G N 1.737 110.606 108.800 0.114 0.000 2.421 21 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 21 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 21 G C 1.714 176.729 174.900 0.190 0.000 1.171 21 G CA 0.980 46.178 45.100 0.163 0.000 0.775 21 G HN 0.811 nan 8.290 nan 0.000 0.543 22 A N 0.053 122.947 122.820 0.124 0.000 1.933 22 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 22 A C 2.520 180.167 177.584 0.105 0.000 1.175 22 A CA 2.442 54.536 52.037 0.095 0.000 0.628 22 A CB -0.847 18.189 19.000 0.061 0.000 0.814 22 A HN 0.314 nan 8.150 nan 0.000 0.444 23 T N -0.803 113.825 114.554 0.124 0.000 2.701 23 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 23 T C 1.615 176.417 174.700 0.171 0.000 1.040 23 T CA 1.557 63.731 62.100 0.124 0.000 1.147 23 T CB -0.405 68.530 68.868 0.112 0.000 0.865 23 T HN 0.548 nan 8.240 nan 0.000 0.426 24 F N 1.052 121.037 119.950 0.058 0.000 2.216 24 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 24 F C 2.483 178.348 175.800 0.109 0.000 1.085 24 F CA 0.454 58.493 58.000 0.065 0.000 1.326 24 F CB -0.829 38.204 39.000 0.054 0.000 1.027 24 F HN 0.236 nan 8.300 nan 0.000 0.497 25 C N -0.446 118.866 119.300 0.020 0.000 2.496 25 C HA -0.136 4.324 4.460 -0.000 0.000 0.281 25 C C 2.873 177.887 174.990 0.041 0.000 1.250 25 C CA 1.537 60.540 59.018 -0.024 0.000 1.717 25 C CB -1.386 26.402 27.740 0.081 0.000 2.082 25 C HN 0.451 nan 8.230 nan 0.000 0.472 26 V N 1.728 121.671 119.914 0.048 0.000 2.546 26 V HA -0.096 4.024 4.120 -0.000 0.000 0.254 26 V C 2.377 178.516 176.094 0.075 0.000 1.076 26 V CA 2.555 64.892 62.300 0.062 0.000 1.087 26 V CB -0.989 30.858 31.823 0.039 0.000 0.674 26 V HN 0.696 nan 8.190 nan 0.000 0.470 27 A N -0.196 122.642 122.820 0.030 0.000 1.819 27 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 27 A C 2.245 179.837 177.584 0.014 0.000 1.226 27 A CA 2.077 54.129 52.037 0.024 0.000 0.608 27 A CB -1.112 17.892 19.000 0.006 0.000 0.877 27 A HN 0.477 nan 8.150 nan 0.000 0.452 28 V N -2.070 117.760 119.914 -0.140 0.000 2.439 28 V HA -0.334 3.786 4.120 -0.000 0.000 0.253 28 V C 2.237 178.269 176.094 -0.104 0.000 1.074 28 V CA 2.118 64.302 62.300 -0.194 0.000 1.076 28 V CB -1.260 30.274 31.823 -0.481 0.000 0.664 28 V HN 0.714 nan 8.190 nan 0.000 0.461 29 W N -0.558 120.700 121.300 -0.070 0.000 2.441 29 W HA 0.008 4.668 4.660 -0.000 0.000 0.302 29 W C 2.479 179.022 176.519 0.040 0.000 1.191 29 W CA 1.137 58.480 57.345 -0.003 0.000 1.327 29 W CB -0.696 28.747 29.460 -0.028 0.000 1.128 29 W HN -0.068 nan 8.180 nan 0.000 0.522 30 V N -0.031 120.023 119.914 0.233 0.000 2.469 30 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 30 V C 1.795 177.972 176.094 0.138 0.000 1.064 30 V CA 2.076 64.465 62.300 0.149 0.000 1.066 30 V CB -1.037 30.849 31.823 0.106 0.000 0.667 30 V HN 0.300 nan 8.190 nan 0.000 0.461 31 Y N -0.167 120.145 120.300 0.021 0.000 2.184 31 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 31 Y C 2.533 178.436 175.900 0.005 0.000 1.129 31 Y CA 2.202 60.305 58.100 0.004 0.000 1.144 31 Y CB -0.190 38.256 38.460 -0.024 0.000 0.995 31 Y HN 0.161 nan 8.280 nan 0.000 0.513 32 M N 0.232 119.908 119.600 0.126 0.000 2.108 32 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 32 M C 2.158 178.483 176.300 0.042 0.000 1.066 32 M CA 2.263 57.561 55.300 -0.003 0.000 1.107 32 M CB -0.482 32.045 32.600 -0.122 0.000 1.356 32 M HN 0.453 nan 8.290 nan 0.000 0.406 33 A N -0.448 122.473 122.820 0.168 0.000 2.019 33 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 33 A C 2.048 179.792 177.584 0.267 0.000 1.164 33 A CA 2.308 54.557 52.037 0.354 0.000 0.644 33 A CB -0.798 18.322 19.000 0.201 0.000 0.805 33 A HN 0.755 nan 8.150 nan 0.000 0.449 34 T N -5.623 108.958 114.554 0.045 0.000 3.075 34 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 34 T C 1.523 176.136 174.700 -0.146 0.000 0.979 34 T CA 0.403 62.495 62.100 -0.014 0.000 1.033 34 T CB -0.180 68.674 68.868 -0.023 0.000 1.104 34 T HN 0.175 nan 8.240 nan 0.000 0.473 35 Q N 1.760 121.328 119.800 -0.386 0.000 2.488 35 Q HA 0.316 4.656 4.340 -0.000 0.000 0.211 35 Q C 1.205 176.932 176.000 -0.456 0.000 0.967 35 Q CA 0.281 55.750 55.803 -0.557 0.000 0.926 35 Q CB -0.364 27.685 28.738 -1.150 0.000 0.992 35 Q HN 0.828 nan 8.270 nan 0.000 0.506 36 I N -5.659 114.715 120.570 -0.328 0.000 3.436 36 I HA 0.626 4.796 4.170 -0.000 0.000 0.296 36 I C 1.139 177.190 176.117 -0.109 0.000 1.143 36 I CA -0.963 60.229 61.300 -0.180 0.000 1.009 36 I CB 1.026 38.943 38.000 -0.138 0.000 1.301 36 I HN -0.189 nan 8.210 nan 0.000 0.503 37 G N 1.787 110.533 108.800 -0.090 0.000 2.807 37 G HA2 0.130 4.090 3.960 -0.000 0.000 0.207 37 G HA3 0.130 4.090 3.960 -0.000 0.000 0.207 37 G C 0.707 175.538 174.900 -0.116 0.000 1.151 37 G CA -0.147 44.903 45.100 -0.083 0.000 0.800 37 G HN 0.455 nan 8.290 nan 0.000 0.523 38 I N 1.043 121.518 120.570 -0.159 0.000 2.821 38 I HA -0.034 4.136 4.170 -0.000 0.000 0.294 38 I C 0.250 176.180 176.117 -0.311 0.000 1.210 38 I CA 0.389 61.500 61.300 -0.316 0.000 1.430 38 I CB 0.677 38.396 38.000 -0.468 0.000 1.356 38 I HN -0.006 nan 8.210 nan 0.000 0.563 39 E N 7.063 127.056 120.200 -0.344 0.000 2.070 39 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 39 E C -0.210 176.262 176.600 -0.213 0.000 0.926 39 E CA -0.391 55.897 56.400 -0.187 0.000 0.760 39 E CB 0.617 30.251 29.700 -0.111 0.000 1.133 39 E HN 0.474 nan 8.360 nan 0.000 0.420 40 W N 2.085 123.381 121.300 -0.008 0.000 2.800 40 W HA 0.031 4.691 4.660 0.000 0.000 0.249 40 W C 0.954 177.471 176.519 -0.003 0.000 1.294 40 W CA -0.279 57.066 57.345 -0.001 0.000 1.402 40 W CB -0.012 29.450 29.460 0.003 0.000 1.126 40 W HN 0.530 nan 8.180 nan 0.000 0.652 41 N N 0.740 119.540 118.700 0.166 0.000 2.688 41 N HA -0.149 4.591 4.740 -0.000 0.000 0.258 41 N C -2.069 173.506 175.510 0.108 0.000 1.016 41 N CA 0.608 53.719 53.050 0.101 0.000 0.747 41 N CB -0.632 37.888 38.487 0.055 0.000 0.895 41 N HN 0.065 nan 8.380 nan 0.000 0.543 42 P HA 0.085 nan 4.420 nan 0.000 0.273 42 P C -0.065 177.262 177.300 0.046 0.000 1.250 42 P CA -0.364 62.781 63.100 0.075 0.000 0.793 42 P CB 0.579 32.313 31.700 0.057 0.000 1.011 43 S N 0.828 116.546 115.700 0.029 0.000 2.549 43 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 43 S C -1.046 173.564 174.600 0.016 0.000 1.321 43 S CA -1.164 57.048 58.200 0.019 0.000 1.054 43 S CB -0.160 63.047 63.200 0.012 0.000 0.899 43 S HN 0.323 nan 8.310 nan 0.000 0.497 44 P HA -0.024 nan 4.420 nan 0.000 0.222 44 P C 0.847 178.153 177.300 0.010 0.000 1.153 44 P CA 0.333 63.440 63.100 0.012 0.000 0.798 44 P CB -0.281 31.425 31.700 0.009 0.000 0.796 45 V N 1.058 120.976 119.914 0.007 0.000 2.539 45 V HA 0.263 4.383 4.120 -0.000 0.000 0.300 45 V C 1.456 177.553 176.094 0.006 0.000 1.019 45 V CA 1.470 63.774 62.300 0.006 0.000 1.160 45 V CB -0.730 31.096 31.823 0.004 0.000 0.901 45 V HN 0.617 nan 8.190 nan 0.000 0.481 46 G N 5.599 114.403 108.800 0.007 0.000 2.299 46 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.237 46 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.237 46 G C 1.013 175.917 174.900 0.006 0.000 1.027 46 G CA 0.976 46.079 45.100 0.005 0.000 0.619 46 G HN 1.345 nan 8.290 nan 0.000 0.513 47 R N -0.173 120.332 120.500 0.008 0.000 2.279 47 R HA 0.580 4.920 4.340 -0.000 0.000 0.195 47 R C 0.375 176.682 176.300 0.012 0.000 0.905 47 R CA 0.621 56.726 56.100 0.009 0.000 1.044 47 R CB 0.396 30.702 30.300 0.010 0.000 1.056 47 R HN 0.370 nan 8.270 nan 0.000 0.535 48 V N 2.362 122.284 119.914 0.014 0.000 2.435 48 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 48 V C -0.441 175.664 176.094 0.019 0.000 1.030 48 V CA -0.738 61.572 62.300 0.016 0.000 0.881 48 V CB 1.817 33.651 31.823 0.017 0.000 0.983 48 V HN 0.238 nan 8.190 nan 0.000 0.445 49 T N 6.045 120.611 114.554 0.021 0.000 2.747 49 T HA 0.342 4.692 4.350 -0.000 0.000 0.301 49 T C -2.031 172.688 174.700 0.032 0.000 0.952 49 T CA -0.914 61.200 62.100 0.024 0.000 0.983 49 T CB 0.526 69.407 68.868 0.021 0.000 0.930 49 T HN 0.595 nan 8.240 nan 0.000 0.494 50 P HA 0.214 nan 4.420 nan 0.000 0.268 50 P C -0.404 176.937 177.300 0.067 0.000 1.204 50 P CA -0.340 62.793 63.100 0.056 0.000 0.768 50 P CB 0.989 32.725 31.700 0.061 0.000 0.842 51 K N 1.614 122.065 120.400 0.085 0.000 2.156 51 K HA 0.275 4.595 4.320 -0.000 0.000 0.250 51 K C 0.002 176.684 176.600 0.137 0.000 0.955 51 K CA -0.907 55.432 56.287 0.087 0.000 0.855 51 K CB 1.341 33.885 32.500 0.073 0.000 1.101 51 K HN 0.385 nan 8.250 nan 0.000 0.434 52 E N 2.209 122.457 120.200 0.079 0.000 2.376 52 E HA -0.066 4.284 4.350 -0.000 0.000 0.266 52 E C 0.192 176.829 176.600 0.061 0.000 1.009 52 E CA 0.210 56.626 56.400 0.027 0.000 0.902 52 E CB 0.325 29.989 29.700 -0.061 0.000 0.972 52 E HN 0.564 nan 8.360 nan 0.000 0.439 53 W N 5.019 126.320 121.300 0.001 0.000 3.177 53 W HA 0.370 5.030 4.660 -0.000 0.000 0.309 53 W C 0.182 176.702 176.519 0.001 0.000 1.224 53 W CA -0.320 57.025 57.345 0.001 0.000 1.718 53 W CB -0.510 28.950 29.460 0.001 0.000 1.078 53 W HN 0.615 nan 8.180 nan 0.000 0.618 54 R N 0.000 120.124 120.500 -0.627 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.785 56.100 -0.525 0.000 0.921 54 R CB 0.000 30.175 30.300 -0.208 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535