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 3ag2_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 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 7 P HA 0.345 nan 4.420 nan 0.000 0.264 7 P C -0.556 176.725 177.300 -0.032 0.000 1.193 7 P CA 0.364 63.442 63.100 -0.036 0.000 0.763 7 P CB 0.581 32.236 31.700 -0.076 0.000 0.810 8 D N 1.381 121.775 120.400 -0.010 0.000 2.478 8 D HA 0.005 4.645 4.640 -0.000 0.000 0.274 8 D C 1.081 177.354 176.300 -0.044 0.000 1.234 8 D CA -0.717 53.284 54.000 0.001 0.000 1.069 8 D CB -0.178 40.645 40.800 0.039 0.000 1.113 8 D HN 0.253 nan 8.370 nan 0.000 0.571 9 F N 0.154 119.991 119.950 -0.188 0.000 2.115 9 F HA -0.308 4.219 4.527 -0.000 0.000 0.300 9 F C 2.237 177.936 175.800 -0.168 0.000 1.092 9 F CA 1.989 59.894 58.000 -0.159 0.000 1.245 9 F CB -0.047 38.799 39.000 -0.257 0.000 0.995 9 F HN 0.299 nan 8.300 nan 0.000 0.481 10 H N -0.732 118.471 119.070 0.222 0.000 2.403 10 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 10 H C 1.807 177.128 175.328 -0.013 0.000 1.059 10 H CA 1.293 57.426 56.048 0.141 0.000 1.363 10 H CB -0.670 29.189 29.762 0.161 0.000 1.410 10 H HN 0.334 nan 8.280 nan 0.000 0.528 11 D N 1.355 121.774 120.400 0.032 0.000 2.117 11 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 11 D C 1.976 178.174 176.300 -0.170 0.000 0.987 11 D CA 0.992 54.967 54.000 -0.042 0.000 0.829 11 D CB 0.088 40.862 40.800 -0.044 0.000 0.961 11 D HN 0.366 nan 8.370 nan 0.000 0.460 12 K N -0.657 119.537 120.400 -0.343 0.000 2.098 12 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 12 K C 1.440 177.549 176.600 -0.819 0.000 1.051 12 K CA 0.750 56.655 56.287 -0.636 0.000 0.957 12 K CB 0.134 32.045 32.500 -0.980 0.000 0.738 12 K HN 0.197 nan 8.250 nan 0.000 0.447 13 Y N -0.840 119.235 120.300 -0.376 0.000 2.430 13 Y HA 0.236 4.786 4.550 -0.000 0.000 0.248 13 Y C 2.044 177.840 175.900 -0.174 0.000 1.108 13 Y CA -0.235 57.637 58.100 -0.379 0.000 1.264 13 Y CB -0.215 37.793 38.460 -0.753 0.000 1.172 13 Y HN 0.039 nan 8.280 nan 0.000 0.520 14 G N 1.408 110.228 108.800 0.032 0.000 2.553 14 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 14 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 14 G C 1.618 176.567 174.900 0.080 0.000 1.195 14 G CA 1.629 46.799 45.100 0.117 0.000 0.779 14 G HN 0.321 nan 8.290 nan 0.000 0.577 15 N N 1.306 120.028 118.700 0.037 0.000 2.166 15 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 15 N C 2.456 177.992 175.510 0.045 0.000 1.019 15 N CA 1.355 54.425 53.050 0.033 0.000 0.856 15 N CB -0.424 38.069 38.487 0.010 0.000 0.993 15 N HN 0.373 nan 8.380 nan 0.000 0.426 16 A N 0.818 123.668 122.820 0.050 0.000 1.968 16 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 16 A C 2.530 180.155 177.584 0.069 0.000 1.169 16 A CA 0.753 52.825 52.037 0.057 0.000 0.638 16 A CB -0.475 18.567 19.000 0.070 0.000 0.812 16 A HN 0.089 nan 8.150 nan 0.000 0.446 17 V N -0.311 119.659 119.914 0.092 0.000 2.358 17 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 17 V C 2.460 178.612 176.094 0.097 0.000 1.047 17 V CA 1.836 64.200 62.300 0.107 0.000 1.035 17 V CB -0.652 31.273 31.823 0.169 0.000 0.658 17 V HN 0.588 nan 8.190 nan 0.000 0.452 18 L N 0.812 122.089 121.223 0.090 0.000 1.994 18 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 18 L C 2.498 179.410 176.870 0.070 0.000 1.071 18 L CA 2.462 57.348 54.840 0.076 0.000 0.745 18 L CB -0.973 41.124 42.059 0.064 0.000 0.892 18 L HN 0.223 nan 8.230 nan 0.000 0.431 19 A N -0.840 122.017 122.820 0.061 0.000 1.873 19 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 19 A C 2.516 180.144 177.584 0.073 0.000 1.193 19 A CA 2.768 54.840 52.037 0.058 0.000 0.629 19 A CB -1.360 17.668 19.000 0.046 0.000 0.826 19 A HN 0.671 nan 8.150 nan 0.000 0.447 20 S N -0.761 114.983 115.700 0.074 0.000 2.436 20 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 20 S C 2.011 176.691 174.600 0.134 0.000 1.014 20 S CA 1.220 59.471 58.200 0.086 0.000 0.950 20 S CB -0.870 62.362 63.200 0.053 0.000 0.784 20 S HN 0.700 nan 8.310 nan 0.000 0.504 21 G N 1.856 110.731 108.800 0.126 0.000 2.480 21 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 21 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 21 G C 1.769 176.785 174.900 0.193 0.000 1.200 21 G CA 1.054 46.258 45.100 0.173 0.000 0.782 21 G HN 0.803 nan 8.290 nan 0.000 0.554 22 A N 0.193 123.090 122.820 0.128 0.000 1.884 22 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 22 A C 2.536 180.189 177.584 0.115 0.000 1.197 22 A CA 2.858 54.955 52.037 0.100 0.000 0.637 22 A CB -1.266 17.773 19.000 0.065 0.000 0.827 22 A HN 0.335 nan 8.150 nan 0.000 0.450 23 T N -1.030 113.600 114.554 0.126 0.000 2.684 23 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 23 T C 1.622 176.426 174.700 0.173 0.000 1.036 23 T CA 1.633 63.809 62.100 0.126 0.000 1.148 23 T CB -0.405 68.530 68.868 0.113 0.000 0.863 23 T HN 0.485 nan 8.240 nan 0.000 0.436 24 F N 1.093 121.082 119.950 0.065 0.000 2.102 24 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 24 F C 2.674 178.548 175.800 0.124 0.000 1.105 24 F CA 0.826 58.870 58.000 0.074 0.000 1.239 24 F CB -1.008 38.030 39.000 0.063 0.000 0.991 24 F HN 0.229 nan 8.300 nan 0.000 0.474 25 C N -0.166 119.190 119.300 0.094 0.000 2.413 25 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 25 C C 2.801 177.863 174.990 0.121 0.000 1.228 25 C CA 1.556 60.619 59.018 0.075 0.000 1.731 25 C CB -1.311 26.513 27.740 0.139 0.000 2.042 25 C HN 0.410 nan 8.230 nan 0.000 0.468 26 V N 1.625 121.587 119.914 0.080 0.000 2.287 26 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 26 V C 2.877 179.024 176.094 0.088 0.000 1.053 26 V CA 2.446 64.794 62.300 0.080 0.000 1.027 26 V CB -1.383 30.471 31.823 0.052 0.000 0.646 26 V HN 0.721 nan 8.190 nan 0.000 0.447 27 A N -0.632 122.213 122.820 0.041 0.000 1.877 27 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 27 A C 2.457 180.049 177.584 0.013 0.000 1.186 27 A CA 2.213 54.268 52.037 0.030 0.000 0.620 27 A CB -0.820 18.189 19.000 0.015 0.000 0.822 27 A HN 0.398 nan 8.150 nan 0.000 0.443 28 V N -1.891 117.947 119.914 -0.127 0.000 2.667 28 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 28 V C 2.007 178.063 176.094 -0.062 0.000 1.065 28 V CA 1.684 63.876 62.300 -0.180 0.000 1.083 28 V CB -0.584 30.931 31.823 -0.512 0.000 0.692 28 V HN 0.721 nan 8.190 nan 0.000 0.468 29 W N -0.479 120.786 121.300 -0.058 0.000 2.453 29 W HA 0.018 4.678 4.660 -0.000 0.000 0.289 29 W C 2.449 178.997 176.519 0.048 0.000 1.215 29 W CA 1.668 59.019 57.345 0.010 0.000 1.297 29 W CB -0.611 28.846 29.460 -0.005 0.000 1.113 29 W HN 0.027 nan 8.180 nan 0.000 0.551 30 V N -0.125 119.936 119.914 0.244 0.000 2.287 30 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 30 V C 1.883 178.067 176.094 0.150 0.000 1.053 30 V CA 2.196 64.592 62.300 0.160 0.000 1.027 30 V CB -1.208 30.684 31.823 0.115 0.000 0.646 30 V HN 0.272 nan 8.190 nan 0.000 0.447 31 Y N 0.023 120.339 120.300 0.028 0.000 2.145 31 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 31 Y C 2.600 178.506 175.900 0.010 0.000 1.145 31 Y CA 2.484 60.588 58.100 0.008 0.000 1.148 31 Y CB -0.162 38.282 38.460 -0.027 0.000 0.981 31 Y HN 0.194 nan 8.280 nan 0.000 0.507 32 M N -0.052 119.580 119.600 0.053 0.000 2.159 32 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 32 M C 2.075 178.380 176.300 0.009 0.000 1.063 32 M CA 2.144 57.409 55.300 -0.058 0.000 1.110 32 M CB -0.418 32.084 32.600 -0.163 0.000 1.374 32 M HN 0.408 nan 8.290 nan 0.000 0.411 33 A N -0.290 122.630 122.820 0.167 0.000 2.014 33 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 33 A C 1.939 179.719 177.584 0.327 0.000 1.163 33 A CA 1.896 54.180 52.037 0.413 0.000 0.652 33 A CB -0.720 18.464 19.000 0.306 0.000 0.808 33 A HN 0.728 nan 8.150 nan 0.000 0.449 34 T N -6.015 108.589 114.554 0.083 0.000 2.975 34 T HA 0.181 4.531 4.350 -0.000 0.000 0.261 34 T C 1.163 175.815 174.700 -0.080 0.000 0.984 34 T CA 0.132 62.253 62.100 0.035 0.000 0.911 34 T CB 0.297 69.173 68.868 0.014 0.000 1.127 34 T HN 0.222 nan 8.240 nan 0.000 0.514 35 Q N 0.738 120.380 119.800 -0.264 0.000 2.164 35 Q HA 0.421 4.761 4.340 -0.000 0.000 0.226 35 Q C 1.352 177.138 176.000 -0.356 0.000 0.813 35 Q CA 0.170 55.751 55.803 -0.370 0.000 0.978 35 Q CB 1.256 29.553 28.738 -0.735 0.000 1.149 35 Q HN 0.832 nan 8.270 nan 0.000 0.489 36 I N -4.734 115.667 120.570 -0.281 0.000 4.050 36 I HA 0.523 4.693 4.170 -0.000 0.000 0.327 36 I C 0.768 176.811 176.117 -0.123 0.000 1.473 36 I CA 0.257 61.435 61.300 -0.203 0.000 1.124 36 I CB 0.736 38.617 38.000 -0.198 0.000 1.129 36 I HN 0.063 nan 8.210 nan 0.000 0.428 37 G N 2.252 110.992 108.800 -0.101 0.000 2.141 37 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 37 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 37 G C 0.107 174.936 174.900 -0.118 0.000 0.984 37 G CA -0.073 44.978 45.100 -0.081 0.000 0.660 37 G HN 0.443 nan 8.290 nan 0.000 0.525 38 I N 0.933 121.401 120.570 -0.171 0.000 2.683 38 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 38 I C 0.713 176.628 176.117 -0.337 0.000 1.175 38 I CA 0.158 61.250 61.300 -0.348 0.000 1.429 38 I CB 0.810 38.471 38.000 -0.565 0.000 1.371 38 I HN 0.112 nan 8.210 nan 0.000 0.569 39 E N 6.155 126.164 120.200 -0.319 0.000 2.046 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.279 39 E C -0.249 176.223 176.600 -0.214 0.000 0.989 39 E CA -0.160 56.139 56.400 -0.168 0.000 0.798 39 E CB 0.450 30.094 29.700 -0.094 0.000 1.086 39 E HN 0.374 nan 8.360 nan 0.000 0.399 40 W N 3.107 124.402 121.300 -0.009 0.000 2.658 40 W HA 0.109 4.769 4.660 -0.000 0.000 0.263 40 W C 0.511 177.028 176.519 -0.003 0.000 1.274 40 W CA 0.084 57.428 57.345 -0.002 0.000 1.343 40 W CB 0.127 29.588 29.460 0.001 0.000 1.106 40 W HN 0.605 nan 8.180 nan 0.000 0.615 41 N N 0.435 119.249 118.700 0.190 0.000 2.708 41 N HA -0.135 4.605 4.740 -0.000 0.000 0.255 41 N C -2.259 173.319 175.510 0.114 0.000 1.046 41 N CA 0.532 53.648 53.050 0.110 0.000 0.715 41 N CB -0.815 37.709 38.487 0.061 0.000 0.895 41 N HN 0.016 nan 8.380 nan 0.000 0.545 42 P HA 0.133 nan 4.420 nan 0.000 0.274 42 P C -0.021 177.305 177.300 0.043 0.000 1.260 42 P CA -0.403 62.740 63.100 0.071 0.000 0.793 42 P CB 0.572 32.302 31.700 0.050 0.000 1.048 43 S N 0.427 116.143 115.700 0.026 0.000 2.560 43 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 43 S C -1.377 173.232 174.600 0.015 0.000 1.327 43 S CA -0.954 57.256 58.200 0.017 0.000 1.055 43 S CB -0.359 62.847 63.200 0.009 0.000 0.868 43 S HN 0.245 nan 8.310 nan 0.000 0.506 44 P HA 0.013 nan 4.420 nan 0.000 0.223 44 P C -0.053 177.253 177.300 0.010 0.000 1.151 44 P CA 0.262 63.369 63.100 0.012 0.000 0.787 44 P CB -0.085 31.620 31.700 0.009 0.000 0.788 45 V N 0.701 120.619 119.914 0.007 0.000 2.557 45 V HA 0.179 4.299 4.120 -0.000 0.000 0.301 45 V C 1.788 177.885 176.094 0.005 0.000 1.026 45 V CA 1.571 63.875 62.300 0.006 0.000 1.137 45 V CB -0.714 31.111 31.823 0.004 0.000 0.917 45 V HN 0.542 nan 8.190 nan 0.000 0.484 46 G N 4.905 113.708 108.800 0.006 0.000 2.175 46 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.265 46 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.265 46 G C 0.818 175.721 174.900 0.006 0.000 0.979 46 G CA 1.127 46.230 45.100 0.005 0.000 0.663 46 G HN 1.032 nan 8.290 nan 0.000 0.533 47 R N -2.252 118.254 120.500 0.008 0.000 2.573 47 R HA 0.541 4.881 4.340 -0.000 0.000 0.224 47 R C 0.286 176.594 176.300 0.013 0.000 0.904 47 R CA 0.394 56.500 56.100 0.010 0.000 0.995 47 R CB 0.544 30.849 30.300 0.010 0.000 1.430 47 R HN 0.367 nan 8.270 nan 0.000 0.631 48 V N 2.388 122.311 119.914 0.015 0.000 2.435 48 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 48 V C -0.452 175.654 176.094 0.020 0.000 1.030 48 V CA -0.578 61.733 62.300 0.018 0.000 0.881 48 V CB 1.811 33.646 31.823 0.019 0.000 0.983 48 V HN 0.268 nan 8.190 nan 0.000 0.445 49 T N 7.113 121.681 114.554 0.022 0.000 2.723 49 T HA 0.315 4.665 4.350 -0.000 0.000 0.297 49 T C -2.182 172.538 174.700 0.034 0.000 0.925 49 T CA -0.697 61.418 62.100 0.025 0.000 1.030 49 T CB 0.577 69.459 68.868 0.023 0.000 0.905 49 T HN 0.496 nan 8.240 nan 0.000 0.502 50 P HA 0.227 nan 4.420 nan 0.000 0.265 50 P C -0.340 177.003 177.300 0.071 0.000 1.193 50 P CA -0.319 62.817 63.100 0.060 0.000 0.765 50 P CB 0.524 32.264 31.700 0.065 0.000 0.823 51 K N 1.501 121.958 120.400 0.095 0.000 2.375 51 K HA 0.256 4.575 4.320 -0.000 0.000 0.249 51 K C -0.400 176.285 176.600 0.141 0.000 0.942 51 K CA -0.787 55.554 56.287 0.091 0.000 0.806 51 K CB 1.414 33.956 32.500 0.070 0.000 1.227 51 K HN 0.235 nan 8.250 nan 0.000 0.430 52 E N 3.393 123.639 120.200 0.076 0.000 2.502 52 E HA -0.133 4.217 4.350 -0.000 0.000 0.261 52 E C 0.055 176.696 176.600 0.069 0.000 0.974 52 E CA 0.605 57.010 56.400 0.009 0.000 0.936 52 E CB 0.270 29.932 29.700 -0.065 0.000 0.926 52 E HN 0.793 nan 8.360 nan 0.000 0.459 53 W N 3.367 124.668 121.300 0.002 0.000 2.974 53 W HA 0.203 4.863 4.660 -0.000 0.000 0.250 53 W C 0.811 177.331 176.519 0.001 0.000 1.074 53 W CA -0.502 56.844 57.345 0.001 0.000 1.410 53 W CB 0.030 29.491 29.460 0.002 0.000 0.846 53 W HN 0.294 nan 8.180 nan 0.000 0.680 54 R N 0.000 119.946 120.500 -0.923 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.573 56.100 -0.878 0.000 0.921 54 R CB 0.000 29.594 30.300 -1.177 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535