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 3ag3_1_K 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 0.000 177.577 177.584 -0.012 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 7 P HA 0.205 nan 4.420 nan 0.000 0.257 7 P C -0.342 176.933 177.300 -0.042 0.000 1.162 7 P CA 0.639 63.710 63.100 -0.048 0.000 0.762 7 P CB 0.335 31.980 31.700 -0.091 0.000 0.753 8 D N 1.540 121.926 120.400 -0.023 0.000 2.478 8 D HA 0.011 4.651 4.640 -0.000 0.000 0.274 8 D C 1.035 177.298 176.300 -0.061 0.000 1.234 8 D CA -0.724 53.265 54.000 -0.017 0.000 1.069 8 D CB -0.093 40.712 40.800 0.008 0.000 1.113 8 D HN 0.252 nan 8.370 nan 0.000 0.571 9 F N 0.066 119.887 119.950 -0.215 0.000 2.120 9 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 9 F C 2.172 177.880 175.800 -0.153 0.000 1.095 9 F CA 1.853 59.762 58.000 -0.151 0.000 1.249 9 F CB -0.038 38.830 39.000 -0.219 0.000 0.995 9 F HN 0.285 nan 8.300 nan 0.000 0.480 10 H N -0.456 118.765 119.070 0.251 0.000 2.395 10 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 10 H C 1.839 177.156 175.328 -0.017 0.000 1.070 10 H CA 1.367 57.502 56.048 0.144 0.000 1.356 10 H CB -0.728 29.135 29.762 0.167 0.000 1.401 10 H HN 0.338 nan 8.280 nan 0.000 0.524 11 D N 1.154 121.574 120.400 0.034 0.000 2.144 11 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 11 D C 1.955 178.150 176.300 -0.175 0.000 0.978 11 D CA 1.008 54.980 54.000 -0.046 0.000 0.833 11 D CB 0.123 40.894 40.800 -0.048 0.000 0.961 11 D HN 0.377 nan 8.370 nan 0.000 0.470 12 K N -0.618 119.570 120.400 -0.354 0.000 2.098 12 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 12 K C 1.451 177.600 176.600 -0.752 0.000 1.051 12 K CA 0.703 56.608 56.287 -0.635 0.000 0.957 12 K CB 0.092 31.945 32.500 -1.079 0.000 0.738 12 K HN 0.159 nan 8.250 nan 0.000 0.447 13 Y N -0.545 119.512 120.300 -0.406 0.000 2.444 13 Y HA 0.249 4.799 4.550 -0.000 0.000 0.249 13 Y C 1.997 177.780 175.900 -0.195 0.000 1.134 13 Y CA -0.252 57.601 58.100 -0.411 0.000 1.261 13 Y CB -0.061 37.895 38.460 -0.840 0.000 1.143 13 Y HN 0.060 nan 8.280 nan 0.000 0.523 14 G N 0.858 109.673 108.800 0.024 0.000 2.421 14 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 14 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 14 G C 1.602 176.551 174.900 0.081 0.000 1.171 14 G CA 1.142 46.313 45.100 0.119 0.000 0.775 14 G HN 0.274 nan 8.290 nan 0.000 0.543 15 N N 1.383 120.106 118.700 0.039 0.000 2.166 15 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 15 N C 2.477 178.014 175.510 0.045 0.000 1.019 15 N CA 1.282 54.352 53.050 0.034 0.000 0.856 15 N CB -0.491 38.003 38.487 0.012 0.000 0.993 15 N HN 0.329 nan 8.380 nan 0.000 0.426 16 A N 0.859 123.709 122.820 0.050 0.000 1.902 16 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 16 A C 2.552 180.178 177.584 0.070 0.000 1.181 16 A CA 1.189 53.261 52.037 0.059 0.000 0.623 16 A CB -0.718 18.328 19.000 0.077 0.000 0.818 16 A HN 0.105 nan 8.150 nan 0.000 0.443 17 V N -0.361 119.609 119.914 0.093 0.000 2.358 17 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 17 V C 2.476 178.629 176.094 0.099 0.000 1.047 17 V CA 1.844 64.209 62.300 0.109 0.000 1.035 17 V CB -0.673 31.254 31.823 0.172 0.000 0.658 17 V HN 0.586 nan 8.190 nan 0.000 0.452 18 L N 0.842 122.119 121.223 0.090 0.000 1.994 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 18 L C 2.431 179.344 176.870 0.072 0.000 1.071 18 L CA 2.564 57.450 54.840 0.076 0.000 0.745 18 L CB -0.977 41.118 42.059 0.061 0.000 0.892 18 L HN 0.228 nan 8.230 nan 0.000 0.431 19 A N -1.550 121.309 122.820 0.064 0.000 1.873 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 19 A C 2.323 179.953 177.584 0.076 0.000 1.186 19 A CA 1.919 53.993 52.037 0.060 0.000 0.616 19 A CB -0.928 18.101 19.000 0.048 0.000 0.823 19 A HN 0.541 nan 8.150 nan 0.000 0.442 20 S N -0.190 115.556 115.700 0.076 0.000 2.387 20 S HA 0.005 4.475 4.470 -0.000 0.000 0.226 20 S C 2.043 176.728 174.600 0.143 0.000 1.026 20 S CA 0.876 59.129 58.200 0.090 0.000 0.972 20 S CB -0.598 62.634 63.200 0.053 0.000 0.814 20 S HN 0.739 nan 8.310 nan 0.000 0.477 21 G N 1.675 110.555 108.800 0.133 0.000 2.421 21 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 21 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 21 G C 1.573 176.598 174.900 0.208 0.000 1.171 21 G CA 0.839 46.053 45.100 0.190 0.000 0.775 21 G HN 0.572 nan 8.290 nan 0.000 0.543 22 A N 0.338 123.238 122.820 0.135 0.000 1.877 22 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 22 A C 2.532 180.184 177.584 0.113 0.000 1.186 22 A CA 2.478 54.576 52.037 0.102 0.000 0.620 22 A CB -1.071 17.969 19.000 0.066 0.000 0.822 22 A HN 0.288 nan 8.150 nan 0.000 0.443 23 T N -0.551 114.078 114.554 0.124 0.000 2.665 23 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 23 T C 1.623 176.428 174.700 0.176 0.000 1.035 23 T CA 1.789 63.966 62.100 0.128 0.000 1.151 23 T CB -0.420 68.521 68.868 0.122 0.000 0.862 23 T HN 0.516 nan 8.240 nan 0.000 0.438 24 F N 0.989 120.978 119.950 0.066 0.000 2.146 24 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 24 F C 2.625 178.497 175.800 0.120 0.000 1.096 24 F CA 0.523 58.567 58.000 0.073 0.000 1.275 24 F CB -1.048 37.990 39.000 0.063 0.000 1.008 24 F HN 0.237 nan 8.300 nan 0.000 0.480 25 C N 0.004 119.321 119.300 0.029 0.000 2.436 25 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 25 C C 2.772 177.807 174.990 0.075 0.000 1.241 25 C CA 1.592 60.609 59.018 -0.002 0.000 1.721 25 C CB -1.313 26.488 27.740 0.101 0.000 2.043 25 C HN 0.401 nan 8.230 nan 0.000 0.472 26 V N 1.667 121.616 119.914 0.059 0.000 2.332 26 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 26 V C 2.877 179.022 176.094 0.084 0.000 1.055 26 V CA 2.366 64.710 62.300 0.073 0.000 1.038 26 V CB -1.383 30.468 31.823 0.046 0.000 0.651 26 V HN 0.718 nan 8.190 nan 0.000 0.450 27 A N -0.622 122.218 122.820 0.033 0.000 1.873 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 27 A C 2.445 180.040 177.584 0.018 0.000 1.186 27 A CA 2.065 54.121 52.037 0.033 0.000 0.616 27 A CB -0.707 18.310 19.000 0.029 0.000 0.823 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 V N -1.960 117.876 119.914 -0.130 0.000 2.719 28 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 28 V C 1.979 178.031 176.094 -0.070 0.000 1.065 28 V CA 1.517 63.709 62.300 -0.180 0.000 1.086 28 V CB -0.559 30.966 31.823 -0.497 0.000 0.700 28 V HN 0.720 nan 8.190 nan 0.000 0.467 29 W N -0.428 120.836 121.300 -0.061 0.000 2.418 29 W HA 0.008 4.668 4.660 -0.000 0.000 0.292 29 W C 2.445 178.991 176.519 0.046 0.000 1.213 29 W CA 1.759 59.106 57.345 0.005 0.000 1.283 29 W CB -0.542 28.909 29.460 -0.015 0.000 1.119 29 W HN 0.034 nan 8.180 nan 0.000 0.542 30 V N -0.266 119.793 119.914 0.242 0.000 2.295 30 V HA -0.358 3.762 4.120 -0.000 0.000 0.246 30 V C 1.854 178.035 176.094 0.145 0.000 1.049 30 V CA 2.132 64.528 62.300 0.160 0.000 1.024 30 V CB -1.204 30.689 31.823 0.116 0.000 0.648 30 V HN 0.260 nan 8.190 nan 0.000 0.447 31 Y N -0.040 120.276 120.300 0.027 0.000 2.114 31 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 31 Y C 2.634 178.539 175.900 0.008 0.000 1.143 31 Y CA 2.457 60.562 58.100 0.008 0.000 1.135 31 Y CB -0.195 38.252 38.460 -0.022 0.000 0.980 31 Y HN 0.153 nan 8.280 nan 0.000 0.499 32 M N -0.026 119.601 119.600 0.046 0.000 2.106 32 M HA -0.239 4.241 4.480 -0.000 0.000 0.259 32 M C 2.096 178.399 176.300 0.005 0.000 1.068 32 M CA 2.259 57.518 55.300 -0.070 0.000 1.100 32 M CB -0.408 32.089 32.600 -0.171 0.000 1.351 32 M HN 0.458 nan 8.290 nan 0.000 0.404 33 A N -0.732 122.180 122.820 0.154 0.000 2.067 33 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 33 A C 1.874 179.644 177.584 0.311 0.000 1.156 33 A CA 1.805 54.079 52.037 0.396 0.000 0.683 33 A CB -0.641 18.536 19.000 0.295 0.000 0.808 33 A HN 0.717 nan 8.150 nan 0.000 0.455 34 T N -5.892 108.702 114.554 0.066 0.000 2.975 34 T HA 0.165 4.515 4.350 -0.000 0.000 0.261 34 T C 1.094 175.737 174.700 -0.095 0.000 0.984 34 T CA 0.093 62.203 62.100 0.018 0.000 0.911 34 T CB 0.262 69.132 68.868 0.004 0.000 1.127 34 T HN 0.224 nan 8.240 nan 0.000 0.514 35 Q N 0.840 120.468 119.800 -0.287 0.000 2.164 35 Q HA 0.431 4.771 4.340 -0.000 0.000 0.226 35 Q C 1.399 177.191 176.000 -0.346 0.000 0.813 35 Q CA 0.174 55.747 55.803 -0.384 0.000 0.978 35 Q CB 1.130 29.428 28.738 -0.733 0.000 1.149 35 Q HN 0.844 nan 8.270 nan 0.000 0.489 36 I N -4.821 115.585 120.570 -0.274 0.000 4.147 36 I HA 0.542 4.712 4.170 -0.000 0.000 0.329 36 I C 0.772 176.818 176.117 -0.119 0.000 1.424 36 I CA 0.222 61.405 61.300 -0.195 0.000 1.127 36 I CB 0.834 38.715 38.000 -0.198 0.000 1.128 36 I HN 0.047 nan 8.210 nan 0.000 0.417 37 G N 2.252 110.992 108.800 -0.099 0.000 2.131 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 37 G C 0.046 174.878 174.900 -0.114 0.000 0.990 37 G CA -0.094 44.958 45.100 -0.078 0.000 0.671 37 G HN 0.429 nan 8.290 nan 0.000 0.521 38 I N 0.792 121.266 120.570 -0.161 0.000 2.588 38 I HA 0.265 4.435 4.170 -0.000 0.000 0.283 38 I C 0.638 176.549 176.117 -0.343 0.000 1.119 38 I CA -0.080 61.020 61.300 -0.334 0.000 1.419 38 I CB 1.070 38.750 38.000 -0.534 0.000 1.394 38 I HN 0.159 nan 8.210 nan 0.000 0.562 39 E N 5.842 125.842 120.200 -0.334 0.000 2.055 39 E HA 0.133 4.483 4.350 -0.000 0.000 0.274 39 E C -0.273 176.198 176.600 -0.215 0.000 0.949 39 E CA -0.262 56.035 56.400 -0.171 0.000 0.775 39 E CB 0.484 30.135 29.700 -0.082 0.000 1.097 39 E HN 0.375 nan 8.360 nan 0.000 0.404 40 W N 3.273 124.568 121.300 -0.009 0.000 2.584 40 W HA 0.109 4.769 4.660 0.000 0.000 0.264 40 W C 0.485 177.002 176.519 -0.003 0.000 1.264 40 W CA 0.244 57.588 57.345 -0.002 0.000 1.306 40 W CB 0.079 29.540 29.460 0.001 0.000 1.110 40 W HN 0.636 nan 8.180 nan 0.000 0.606 41 N N -0.024 118.794 118.700 0.197 0.000 2.726 41 N HA -0.130 4.610 4.740 -0.000 0.000 0.253 41 N C -2.247 173.332 175.510 0.114 0.000 1.059 41 N CA 0.594 53.710 53.050 0.110 0.000 0.701 41 N CB -0.930 37.594 38.487 0.062 0.000 0.899 41 N HN 0.044 nan 8.380 nan 0.000 0.548 42 P HA 0.188 nan 4.420 nan 0.000 0.279 42 P C -0.122 177.206 177.300 0.045 0.000 1.282 42 P CA -0.493 62.654 63.100 0.078 0.000 0.788 42 P CB 0.571 32.304 31.700 0.054 0.000 1.139 43 S N 0.138 115.855 115.700 0.028 0.000 2.549 43 S HA 0.091 4.561 4.470 -0.000 0.000 0.286 43 S C -1.401 173.208 174.600 0.015 0.000 1.314 43 S CA -0.921 57.289 58.200 0.017 0.000 1.062 43 S CB -0.408 62.798 63.200 0.009 0.000 0.865 43 S HN 0.230 nan 8.310 nan 0.000 0.498 44 P HA 0.027 nan 4.420 nan 0.000 0.223 44 P C -0.027 177.278 177.300 0.009 0.000 1.151 44 P CA 0.190 63.297 63.100 0.012 0.000 0.787 44 P CB -0.094 31.611 31.700 0.008 0.000 0.788 45 V N 0.890 120.809 119.914 0.007 0.000 2.475 45 V HA 0.159 4.279 4.120 -0.000 0.000 0.292 45 V C 1.786 177.882 176.094 0.004 0.000 1.003 45 V CA 1.796 64.099 62.300 0.005 0.000 1.120 45 V CB -0.802 31.023 31.823 0.003 0.000 0.937 45 V HN 0.570 nan 8.190 nan 0.000 0.476 46 G N 4.847 113.650 108.800 0.005 0.000 2.184 46 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 46 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 46 G C 0.954 175.857 174.900 0.005 0.000 0.975 46 G CA 0.866 45.969 45.100 0.004 0.000 0.642 46 G HN 0.908 nan 8.290 nan 0.000 0.536 47 R N -1.310 119.194 120.500 0.008 0.000 2.470 47 R HA 0.531 4.871 4.340 -0.000 0.000 0.210 47 R C 0.190 176.498 176.300 0.013 0.000 0.873 47 R CA 0.522 56.627 56.100 0.009 0.000 1.015 47 R CB 0.555 30.860 30.300 0.009 0.000 1.348 47 R HN 0.349 nan 8.270 nan 0.000 0.650 48 V N 2.409 122.331 119.914 0.014 0.000 2.435 48 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 48 V C -0.471 175.635 176.094 0.020 0.000 1.030 48 V CA -0.566 61.744 62.300 0.018 0.000 0.881 48 V CB 1.792 33.626 31.823 0.018 0.000 0.983 48 V HN 0.220 nan 8.190 nan 0.000 0.445 49 T N 7.106 121.673 114.554 0.022 0.000 2.729 49 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 49 T C -2.161 172.559 174.700 0.034 0.000 0.928 49 T CA -0.693 61.422 62.100 0.025 0.000 1.045 49 T CB 0.785 69.667 68.868 0.022 0.000 0.902 49 T HN 0.493 nan 8.240 nan 0.000 0.500 50 P HA 0.311 nan 4.420 nan 0.000 0.269 50 P C -0.413 176.928 177.300 0.069 0.000 1.209 50 P CA -0.420 62.715 63.100 0.058 0.000 0.776 50 P CB 0.581 32.319 31.700 0.064 0.000 0.876 51 K N 1.335 121.792 120.400 0.096 0.000 2.422 51 K HA 0.202 4.522 4.320 -0.000 0.000 0.251 51 K C -0.478 176.202 176.600 0.134 0.000 0.933 51 K CA -0.713 55.627 56.287 0.089 0.000 0.798 51 K CB 1.326 33.868 32.500 0.071 0.000 1.238 51 K HN 0.281 nan 8.250 nan 0.000 0.428 52 E N 3.784 124.028 120.200 0.073 0.000 2.708 52 E HA -0.165 4.185 4.350 -0.000 0.000 0.260 52 E C 0.159 176.796 176.600 0.062 0.000 0.937 52 E CA 0.789 57.194 56.400 0.008 0.000 0.953 52 E CB 0.228 29.887 29.700 -0.069 0.000 0.915 52 E HN 0.752 nan 8.360 nan 0.000 0.487 53 W N 3.648 124.949 121.300 0.002 0.000 2.942 53 W HA 0.189 4.849 4.660 -0.000 0.000 0.260 53 W C 0.802 177.322 176.519 0.001 0.000 1.101 53 W CA -0.514 56.832 57.345 0.002 0.000 1.436 53 W CB -0.009 29.453 29.460 0.002 0.000 0.883 53 W HN 0.312 nan 8.180 nan 0.000 0.646 54 R N 0.000 119.903 120.500 -0.995 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.559 56.100 -0.902 0.000 0.921 54 R CB 0.000 29.598 30.300 -1.170 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535