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 2dys_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 0.000 177.578 177.584 -0.011 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 7 P HA 0.325 nan 4.420 nan 0.000 0.263 7 P C -0.557 176.719 177.300 -0.041 0.000 1.195 7 P CA 0.375 63.453 63.100 -0.038 0.000 0.762 7 P CB 0.567 32.227 31.700 -0.066 0.000 0.799 8 D N 1.427 121.810 120.400 -0.028 0.000 2.478 8 D HA -0.005 4.635 4.640 -0.000 0.000 0.274 8 D C 0.982 177.253 176.300 -0.048 0.000 1.234 8 D CA -0.691 53.295 54.000 -0.023 0.000 1.069 8 D CB -0.077 40.708 40.800 -0.024 0.000 1.113 8 D HN 0.263 nan 8.370 nan 0.000 0.571 9 F N 0.084 119.915 119.950 -0.198 0.000 2.126 9 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 9 F C 2.279 178.035 175.800 -0.072 0.000 1.096 9 F CA 1.751 59.694 58.000 -0.096 0.000 1.255 9 F CB -0.085 38.811 39.000 -0.173 0.000 0.997 9 F HN 0.271 nan 8.300 nan 0.000 0.479 10 H N -0.359 118.865 119.070 0.257 0.000 2.389 10 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 10 H C 1.815 177.138 175.328 -0.009 0.000 1.081 10 H CA 1.473 57.609 56.048 0.147 0.000 1.345 10 H CB -0.770 29.084 29.762 0.153 0.000 1.393 10 H HN 0.327 nan 8.280 nan 0.000 0.520 11 D N 1.153 121.569 120.400 0.026 0.000 2.097 11 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 11 D C 2.090 178.281 176.300 -0.183 0.000 0.984 11 D CA 0.908 54.877 54.000 -0.052 0.000 0.826 11 D CB 0.052 40.822 40.800 -0.050 0.000 0.973 11 D HN 0.389 nan 8.370 nan 0.000 0.460 12 K N -0.344 119.841 120.400 -0.359 0.000 2.031 12 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 12 K C 1.653 177.778 176.600 -0.792 0.000 1.049 12 K CA 1.043 56.921 56.287 -0.682 0.000 0.939 12 K CB -0.077 31.756 32.500 -1.112 0.000 0.717 12 K HN 0.250 nan 8.250 nan 0.000 0.438 13 Y N -0.474 119.602 120.300 -0.374 0.000 2.430 13 Y HA 0.253 4.803 4.550 -0.000 0.000 0.248 13 Y C 2.190 177.989 175.900 -0.168 0.000 1.108 13 Y CA -0.202 57.680 58.100 -0.363 0.000 1.264 13 Y CB -0.396 37.637 38.460 -0.712 0.000 1.172 13 Y HN 0.060 nan 8.280 nan 0.000 0.520 14 G N 1.522 110.347 108.800 0.042 0.000 2.599 14 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 14 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 14 G C 1.649 176.598 174.900 0.081 0.000 1.193 14 G CA 1.713 46.887 45.100 0.124 0.000 0.778 14 G HN 0.307 nan 8.290 nan 0.000 0.589 15 N N 1.273 119.996 118.700 0.039 0.000 2.104 15 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 15 N C 2.523 178.059 175.510 0.043 0.000 1.024 15 N CA 1.488 54.557 53.050 0.032 0.000 0.853 15 N CB -0.574 37.918 38.487 0.009 0.000 1.008 15 N HN 0.376 nan 8.380 nan 0.000 0.424 16 A N 1.039 123.889 122.820 0.049 0.000 1.858 16 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 16 A C 2.599 180.225 177.584 0.071 0.000 1.190 16 A CA 1.456 53.529 52.037 0.059 0.000 0.617 16 A CB -0.951 18.095 19.000 0.078 0.000 0.827 16 A HN 0.088 nan 8.150 nan 0.000 0.443 17 V N -0.064 119.906 119.914 0.094 0.000 2.282 17 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 17 V C 2.541 178.692 176.094 0.096 0.000 1.057 17 V CA 2.199 64.565 62.300 0.109 0.000 1.032 17 V CB -0.910 31.015 31.823 0.170 0.000 0.645 17 V HN 0.612 nan 8.190 nan 0.000 0.447 18 L N 0.674 121.949 121.223 0.087 0.000 1.994 18 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 18 L C 2.422 179.332 176.870 0.066 0.000 1.071 18 L CA 2.521 57.404 54.840 0.071 0.000 0.745 18 L CB -1.102 40.991 42.059 0.056 0.000 0.892 18 L HN 0.224 nan 8.230 nan 0.000 0.431 19 A N -0.735 122.121 122.820 0.059 0.000 1.845 19 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 19 A C 2.365 179.992 177.584 0.072 0.000 1.195 19 A CA 2.427 54.498 52.037 0.056 0.000 0.616 19 A CB -1.269 17.758 19.000 0.045 0.000 0.832 19 A HN 0.645 nan 8.150 nan 0.000 0.443 20 S N -0.279 115.465 115.700 0.074 0.000 2.423 20 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 20 S C 1.939 176.620 174.600 0.135 0.000 1.014 20 S CA 1.023 59.276 58.200 0.089 0.000 0.965 20 S CB -0.878 62.356 63.200 0.058 0.000 0.785 20 S HN 0.719 nan 8.310 nan 0.000 0.495 21 G N 1.794 110.670 108.800 0.127 0.000 2.404 21 G HA2 0.090 4.050 3.960 -0.000 0.000 0.215 21 G HA3 0.090 4.050 3.960 -0.000 0.000 0.215 21 G C 1.634 176.649 174.900 0.192 0.000 1.174 21 G CA 0.645 45.849 45.100 0.174 0.000 0.780 21 G HN 0.681 nan 8.290 nan 0.000 0.537 22 A N 0.111 123.005 122.820 0.123 0.000 1.933 22 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 22 A C 2.507 180.149 177.584 0.098 0.000 1.175 22 A CA 2.421 54.511 52.037 0.089 0.000 0.628 22 A CB -0.871 18.162 19.000 0.056 0.000 0.814 22 A HN 0.295 nan 8.150 nan 0.000 0.444 23 T N -0.876 113.749 114.554 0.118 0.000 2.737 23 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 23 T C 1.605 176.401 174.700 0.159 0.000 1.038 23 T CA 1.525 63.695 62.100 0.116 0.000 1.144 23 T CB -0.379 68.552 68.868 0.106 0.000 0.866 23 T HN 0.498 nan 8.240 nan 0.000 0.434 24 F N 1.455 121.443 119.950 0.063 0.000 2.069 24 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 24 F C 2.662 178.537 175.800 0.125 0.000 1.113 24 F CA 0.992 59.037 58.000 0.075 0.000 1.214 24 F CB -1.176 37.864 39.000 0.066 0.000 0.978 24 F HN 0.251 nan 8.300 nan 0.000 0.474 25 C N 0.112 119.397 119.300 -0.025 0.000 2.367 25 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 25 C C 2.798 177.815 174.990 0.044 0.000 1.195 25 C CA 1.858 60.853 59.018 -0.038 0.000 1.756 25 C CB -1.382 26.395 27.740 0.061 0.000 2.046 25 C HN 0.435 nan 8.230 nan 0.000 0.453 26 V N 1.603 121.538 119.914 0.036 0.000 2.287 26 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 26 V C 2.893 179.030 176.094 0.072 0.000 1.053 26 V CA 2.378 64.711 62.300 0.056 0.000 1.027 26 V CB -1.434 30.411 31.823 0.036 0.000 0.646 26 V HN 0.746 nan 8.190 nan 0.000 0.447 27 A N -0.565 122.274 122.820 0.032 0.000 1.858 27 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 27 A C 2.460 180.060 177.584 0.025 0.000 1.190 27 A CA 2.222 54.280 52.037 0.035 0.000 0.617 27 A CB -0.903 18.119 19.000 0.036 0.000 0.827 27 A HN 0.329 nan 8.150 nan 0.000 0.443 28 V N -1.884 117.962 119.914 -0.113 0.000 2.515 28 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 28 V C 2.100 178.163 176.094 -0.052 0.000 1.058 28 V CA 1.817 64.028 62.300 -0.148 0.000 1.064 28 V CB -0.590 30.949 31.823 -0.475 0.000 0.675 28 V HN 0.749 nan 8.190 nan 0.000 0.461 29 W N -0.727 120.527 121.300 -0.076 0.000 2.418 29 W HA -0.027 4.633 4.660 -0.000 0.000 0.292 29 W C 2.426 178.960 176.519 0.026 0.000 1.213 29 W CA 1.621 58.957 57.345 -0.014 0.000 1.283 29 W CB -0.609 28.828 29.460 -0.037 0.000 1.119 29 W HN 0.012 nan 8.180 nan 0.000 0.542 30 V N -0.352 119.688 119.914 0.210 0.000 2.358 30 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 30 V C 1.856 178.020 176.094 0.117 0.000 1.047 30 V CA 2.021 64.402 62.300 0.134 0.000 1.035 30 V CB -1.129 30.755 31.823 0.101 0.000 0.658 30 V HN 0.270 nan 8.190 nan 0.000 0.452 31 Y N 0.009 120.319 120.300 0.018 0.000 2.097 31 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 31 Y C 2.601 178.504 175.900 0.004 0.000 1.152 31 Y CA 2.499 60.600 58.100 0.002 0.000 1.136 31 Y CB -0.136 38.309 38.460 -0.025 0.000 0.975 31 Y HN 0.173 nan 8.280 nan 0.000 0.498 32 M N 0.033 119.611 119.600 -0.038 0.000 2.117 32 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 32 M C 2.168 178.459 176.300 -0.015 0.000 1.065 32 M CA 2.111 57.336 55.300 -0.126 0.000 1.114 32 M CB -0.491 32.010 32.600 -0.165 0.000 1.361 32 M HN 0.444 nan 8.290 nan 0.000 0.408 33 A N -0.310 122.589 122.820 0.131 0.000 2.015 33 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 33 A C 1.917 179.683 177.584 0.303 0.000 1.163 33 A CA 2.056 54.310 52.037 0.361 0.000 0.646 33 A CB -0.798 18.314 19.000 0.187 0.000 0.806 33 A HN 0.720 nan 8.150 nan 0.000 0.448 34 T N -5.611 108.988 114.554 0.075 0.000 3.004 34 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 34 T C 1.120 175.782 174.700 -0.064 0.000 0.986 34 T CA 0.078 62.200 62.100 0.037 0.000 0.902 34 T CB 0.315 69.190 68.868 0.011 0.000 1.118 34 T HN 0.243 nan 8.240 nan 0.000 0.522 35 Q N 0.900 120.560 119.800 -0.234 0.000 2.189 35 Q HA 0.414 4.754 4.340 -0.000 0.000 0.223 35 Q C 1.504 177.306 176.000 -0.330 0.000 0.828 35 Q CA 0.158 55.765 55.803 -0.326 0.000 0.967 35 Q CB 0.939 29.352 28.738 -0.541 0.000 1.139 35 Q HN 0.825 nan 8.270 nan 0.000 0.497 36 I N -4.611 115.797 120.570 -0.269 0.000 4.081 36 I HA 0.481 4.651 4.170 -0.000 0.000 0.333 36 I C 0.717 176.761 176.117 -0.121 0.000 1.413 36 I CA 0.192 61.378 61.300 -0.190 0.000 1.110 36 I CB 0.466 38.352 38.000 -0.190 0.000 1.082 36 I HN 0.055 nan 8.210 nan 0.000 0.402 37 G N 2.743 111.484 108.800 -0.098 0.000 2.171 37 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.238 37 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.238 37 G C -0.067 174.753 174.900 -0.133 0.000 1.039 37 G CA -0.090 44.959 45.100 -0.085 0.000 0.759 37 G HN 0.479 nan 8.290 nan 0.000 0.501 38 I N 0.234 120.692 120.570 -0.185 0.000 2.441 38 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 38 I C 0.617 176.467 176.117 -0.445 0.000 1.049 38 I CA -0.443 60.627 61.300 -0.383 0.000 1.381 38 I CB 1.224 38.869 38.000 -0.593 0.000 1.409 38 I HN 0.131 nan 8.210 nan 0.000 0.523 39 E N 5.424 125.382 120.200 -0.403 0.000 2.089 39 E HA 0.122 4.472 4.350 -0.000 0.000 0.284 39 E C -0.259 176.141 176.600 -0.334 0.000 1.023 39 E CA -0.092 56.152 56.400 -0.261 0.000 0.819 39 E CB 0.484 30.100 29.700 -0.140 0.000 1.076 39 E HN 0.374 nan 8.360 nan 0.000 0.396 40 W N 3.124 124.417 121.300 -0.012 0.000 2.576 40 W HA 0.122 4.782 4.660 0.000 0.000 0.270 40 W C 0.458 176.974 176.519 -0.005 0.000 1.255 40 W CA 0.058 57.400 57.345 -0.005 0.000 1.314 40 W CB 0.021 29.479 29.460 -0.002 0.000 1.101 40 W HN 0.616 nan 8.180 nan 0.000 0.595 41 N N 0.518 119.319 118.700 0.169 0.000 2.681 41 N HA -0.135 4.605 4.740 -0.000 0.000 0.259 41 N C -2.284 173.290 175.510 0.107 0.000 1.066 41 N CA 0.402 53.511 53.050 0.099 0.000 0.717 41 N CB -0.676 37.841 38.487 0.050 0.000 0.885 41 N HN -0.003 nan 8.380 nan 0.000 0.547 42 P HA 0.152 nan 4.420 nan 0.000 0.275 42 P C -0.167 177.160 177.300 0.044 0.000 1.266 42 P CA -0.464 62.680 63.100 0.074 0.000 0.793 42 P CB 0.730 32.467 31.700 0.061 0.000 1.074 43 S N 0.311 116.028 115.700 0.028 0.000 2.549 43 S HA 0.125 4.595 4.470 -0.000 0.000 0.283 43 S C -1.521 173.088 174.600 0.015 0.000 1.320 43 S CA -0.982 57.229 58.200 0.018 0.000 1.058 43 S CB -0.256 62.950 63.200 0.011 0.000 0.882 43 S HN 0.212 nan 8.310 nan 0.000 0.498 44 P HA 0.033 nan 4.420 nan 0.000 0.225 44 P C -0.218 177.087 177.300 0.009 0.000 1.156 44 P CA 0.203 63.309 63.100 0.011 0.000 0.787 44 P CB 0.024 31.727 31.700 0.006 0.000 0.802 45 V N 0.706 120.624 119.914 0.006 0.000 2.506 45 V HA 0.103 4.223 4.120 -0.000 0.000 0.296 45 V C 1.818 177.915 176.094 0.005 0.000 1.004 45 V CA 1.866 64.169 62.300 0.005 0.000 1.150 45 V CB -0.832 30.993 31.823 0.003 0.000 0.911 45 V HN 0.569 nan 8.190 nan 0.000 0.476 46 G N 5.178 113.982 108.800 0.006 0.000 2.234 46 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 46 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 46 G C 0.894 175.798 174.900 0.007 0.000 0.987 46 G CA 0.949 46.052 45.100 0.005 0.000 0.625 46 G HN 0.899 nan 8.290 nan 0.000 0.532 47 R N -1.022 119.483 120.500 0.009 0.000 2.276 47 R HA 0.608 4.948 4.340 -0.000 0.000 0.195 47 R C 0.725 177.033 176.300 0.013 0.000 0.908 47 R CA 0.487 56.593 56.100 0.011 0.000 1.083 47 R CB 0.244 30.550 30.300 0.012 0.000 1.182 47 R HN 0.363 nan 8.270 nan 0.000 0.608 48 V N 2.160 122.083 119.914 0.015 0.000 2.481 48 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 48 V C -0.359 175.747 176.094 0.019 0.000 1.042 48 V CA -0.507 61.803 62.300 0.017 0.000 0.928 48 V CB 1.734 33.567 31.823 0.017 0.000 0.986 48 V HN 0.275 nan 8.190 nan 0.000 0.462 49 T N 6.373 120.940 114.554 0.022 0.000 2.738 49 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 49 T C -2.248 172.473 174.700 0.033 0.000 0.962 49 T CA -0.788 61.327 62.100 0.025 0.000 0.972 49 T CB 0.807 69.688 68.868 0.023 0.000 0.928 49 T HN 0.508 nan 8.240 nan 0.000 0.474 50 P HA 0.162 nan 4.420 nan 0.000 0.262 50 P C -0.334 177.008 177.300 0.071 0.000 1.182 50 P CA -0.119 63.016 63.100 0.058 0.000 0.761 50 P CB 0.502 32.239 31.700 0.062 0.000 0.795 51 K N 2.420 122.876 120.400 0.092 0.000 2.259 51 K HA 0.195 4.515 4.320 -0.000 0.000 0.252 51 K C -0.265 176.421 176.600 0.144 0.000 0.936 51 K CA -0.744 55.598 56.287 0.092 0.000 0.810 51 K CB 1.060 33.604 32.500 0.074 0.000 1.143 51 K HN 0.283 nan 8.250 nan 0.000 0.427 52 E N 3.980 124.232 120.200 0.086 0.000 2.608 52 E HA -0.157 4.193 4.350 -0.000 0.000 0.259 52 E C 0.279 176.923 176.600 0.074 0.000 0.951 52 E CA 0.517 56.934 56.400 0.029 0.000 0.945 52 E CB 0.176 29.846 29.700 -0.049 0.000 0.916 52 E HN 0.746 nan 8.360 nan 0.000 0.477 53 W N 4.145 125.446 121.300 0.001 0.000 3.097 53 W HA 0.133 4.793 4.660 -0.000 0.000 0.245 53 W C 0.784 177.304 176.519 0.001 0.000 1.120 53 W CA -0.408 56.937 57.345 0.001 0.000 1.468 53 W CB -0.209 29.252 29.460 0.001 0.000 0.851 53 W HN 0.332 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.787 120.500 -1.188 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.474 56.100 -1.043 0.000 0.921 54 R CB 0.000 29.490 30.300 -1.350 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535