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 2fd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.649 174.700 -0.085 0.000 1.109 1 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 1 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 2 T N 2.312 116.798 114.554 -0.113 0.000 2.799 2 T HA 0.552 4.902 4.350 0.000 0.000 0.286 2 T C -0.236 174.340 174.700 -0.207 0.000 0.973 2 T CA -0.374 61.592 62.100 -0.223 0.000 1.035 2 T CB 0.188 68.829 68.868 -0.379 0.000 0.932 2 T HN 0.763 nan 8.240 nan 0.000 0.469 3 c N 3.431 121.914 118.600 -0.196 0.000 2.364 3 c HA 0.590 5.160 4.570 0.000 0.000 0.324 3 c C 0.261 174.349 174.090 -0.004 0.000 1.234 3 c CA -1.151 55.129 56.329 -0.083 0.000 1.417 3 c CB -0.332 42.138 42.510 -0.065 0.000 2.101 3 c HN 0.933 nan 8.230 nan 0.000 0.466 4 c N 4.960 123.573 118.600 0.022 0.000 2.435 4 c HA 0.517 5.087 4.570 0.000 0.000 0.333 4 c C -0.811 173.316 174.090 0.062 0.000 1.202 4 c CA -0.883 55.478 56.329 0.054 0.000 1.830 4 c CB 1.922 44.412 42.510 -0.033 0.000 2.326 4 c HN 0.697 nan 8.230 nan 0.000 0.507 5 P HA -0.012 nan 4.420 nan 0.000 0.236 5 P C 0.125 177.352 177.300 -0.122 0.000 1.177 5 P CA 1.006 63.974 63.100 -0.220 0.000 0.773 5 P CB 0.316 31.824 31.700 -0.320 0.000 0.878 6 S N -2.318 113.352 115.700 -0.051 0.000 2.588 6 S HA 0.372 4.843 4.470 0.000 0.000 0.269 6 S C 0.712 175.310 174.600 -0.004 0.000 1.157 6 S CA -0.785 57.396 58.200 -0.031 0.000 0.824 6 S CB 0.332 63.515 63.200 -0.028 0.000 1.126 6 S HN -0.189 nan 8.310 nan 0.000 0.464 7 I N 1.196 121.766 120.570 0.000 0.000 2.208 7 I HA -0.140 4.030 4.170 0.000 0.000 0.245 7 I C 2.236 178.368 176.117 0.026 0.000 1.097 7 I CA 1.250 62.558 61.300 0.013 0.000 1.363 7 I CB -0.360 37.646 38.000 0.010 0.000 1.051 7 I HN 0.575 nan 8.210 nan 0.000 0.413 8 V N 0.956 120.883 119.914 0.022 0.000 2.358 8 V HA -0.275 3.845 4.120 0.000 0.000 0.246 8 V C 2.708 178.833 176.094 0.051 0.000 1.047 8 V CA 1.907 64.226 62.300 0.032 0.000 1.035 8 V CB -0.943 30.893 31.823 0.023 0.000 0.658 8 V HN 0.494 nan 8.190 nan 0.000 0.452 9 A N 0.480 123.329 122.820 0.048 0.000 1.902 9 A HA -0.269 4.051 4.320 0.000 0.000 0.217 9 A C 2.300 179.951 177.584 0.113 0.000 1.181 9 A CA 2.191 54.274 52.037 0.076 0.000 0.623 9 A CB -0.531 18.503 19.000 0.056 0.000 0.818 9 A HN 0.474 nan 8.150 nan 0.000 0.443 10 R N 0.974 121.525 120.500 0.084 0.000 2.081 10 R HA -0.126 4.214 4.340 0.000 0.000 0.235 10 R C 2.428 178.824 176.300 0.161 0.000 1.131 10 R CA 2.401 58.568 56.100 0.112 0.000 0.960 10 R CB -0.864 29.472 30.300 0.060 0.000 0.856 10 R HN 0.586 nan 8.270 nan 0.000 0.436 11 S N 0.092 115.856 115.700 0.107 0.000 2.368 11 S HA -0.116 4.354 4.470 0.000 0.000 0.225 11 S C 1.660 176.320 174.600 0.101 0.000 1.030 11 S CA 1.276 59.531 58.200 0.090 0.000 0.999 11 S CB -0.496 62.739 63.200 0.058 0.000 0.844 11 S HN 0.410 nan 8.310 nan 0.000 0.459 12 N N 0.997 119.765 118.700 0.113 0.000 2.142 12 N HA 0.005 4.745 4.740 0.000 0.000 0.186 12 N C 1.362 176.960 175.510 0.146 0.000 1.023 12 N CA 1.342 54.459 53.050 0.110 0.000 0.852 12 N CB -0.841 37.714 38.487 0.114 0.000 0.998 12 N HN 0.583 nan 8.380 nan 0.000 0.424 13 F N 2.216 122.195 119.950 0.049 0.000 2.095 13 F HA -0.143 4.384 4.527 0.000 0.000 0.298 13 F C 1.914 177.738 175.800 0.039 0.000 1.104 13 F CA 1.307 59.335 58.000 0.048 0.000 1.232 13 F CB -0.166 38.857 39.000 0.038 0.000 0.987 13 F HN -0.024 nan 8.300 nan 0.000 0.475 14 N N 0.885 119.663 118.700 0.130 0.000 2.166 14 N HA -0.178 4.562 4.740 0.000 0.000 0.186 14 N C 2.056 177.534 175.510 -0.054 0.000 1.019 14 N CA 1.716 54.776 53.050 0.018 0.000 0.856 14 N CB -0.921 37.626 38.487 0.099 0.000 0.993 14 N HN 0.454 nan 8.380 nan 0.000 0.426 15 V N 0.838 120.741 119.914 -0.017 0.000 2.307 15 V HA -0.232 3.888 4.120 0.000 0.000 0.245 15 V C 2.740 178.801 176.094 -0.055 0.000 1.045 15 V CA 2.362 64.648 62.300 -0.022 0.000 1.024 15 V CB -1.250 30.576 31.823 0.005 0.000 0.651 15 V HN 0.434 nan 8.190 nan 0.000 0.449 16 c N 0.165 118.723 118.600 -0.071 0.000 2.413 16 c HA -0.136 4.434 4.570 0.000 0.000 0.277 16 c C 2.964 176.970 174.090 -0.140 0.000 1.265 16 c CA 1.485 57.773 56.329 -0.067 0.000 1.752 16 c CB -1.074 41.428 42.510 -0.014 0.000 1.998 16 c HN 0.649 nan 8.230 nan 0.000 0.489 17 R N 0.075 120.413 120.500 -0.269 0.000 2.193 17 R HA 0.035 4.375 4.340 0.000 0.000 0.213 17 R C 1.946 178.165 176.300 -0.135 0.000 1.055 17 R CA 0.583 56.523 56.100 -0.267 0.000 0.995 17 R CB -0.970 29.081 30.300 -0.415 0.000 0.893 17 R HN 0.506 nan 8.270 nan 0.000 0.459 18 L N 2.025 123.191 121.223 -0.095 0.000 2.013 18 L HA -0.133 4.207 4.340 0.000 0.000 0.212 18 L C -0.772 176.073 176.870 -0.040 0.000 1.073 18 L CA 2.023 56.831 54.840 -0.053 0.000 0.753 18 L CB -1.216 40.822 42.059 -0.035 0.000 0.890 18 L HN 0.109 nan 8.230 nan 0.000 0.432 19 P HA 0.160 nan 4.420 nan 0.000 0.242 19 P C 0.705 177.990 177.300 -0.025 0.000 1.197 19 P CA 1.168 64.253 63.100 -0.025 0.000 0.765 19 P CB -0.002 31.687 31.700 -0.020 0.000 0.936 20 G N -1.863 106.915 108.800 -0.037 0.000 2.179 20 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 20 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 20 G C 0.292 175.173 174.900 -0.032 0.000 0.990 20 G CA -0.133 44.947 45.100 -0.033 0.000 0.646 20 G HN 0.315 nan 8.290 nan 0.000 0.517 21 T N 3.305 117.839 114.554 -0.033 0.000 2.934 21 T HA 0.407 4.757 4.350 0.000 0.000 0.306 21 T C -1.931 172.741 174.700 -0.045 0.000 1.042 21 T CA 0.071 62.163 62.100 -0.014 0.000 1.145 21 T CB 1.017 69.900 68.868 0.025 0.000 0.982 21 T HN 0.133 nan 8.240 nan 0.000 0.544 22 P HA 0.065 nan 4.420 nan 0.000 0.262 22 P C 0.876 178.143 177.300 -0.056 0.000 1.182 22 P CA 0.071 63.149 63.100 -0.037 0.000 0.761 22 P CB 0.456 32.140 31.700 -0.027 0.000 0.795 23 E N 2.682 122.868 120.200 -0.022 0.000 2.114 23 E HA -0.310 4.040 4.350 0.000 0.000 0.199 23 E C 1.878 178.537 176.600 0.097 0.000 1.008 23 E CA 1.903 58.344 56.400 0.069 0.000 0.810 23 E CB -0.287 29.512 29.700 0.165 0.000 0.739 23 E HN 0.550 nan 8.360 nan 0.000 0.456 24 A N 0.802 123.632 122.820 0.017 0.000 1.933 24 A HA -0.159 4.161 4.320 0.000 0.000 0.218 24 A C 2.162 179.679 177.584 -0.112 0.000 1.175 24 A CA 1.089 53.112 52.037 -0.023 0.000 0.628 24 A CB -0.467 18.512 19.000 -0.035 0.000 0.814 24 A HN 0.138 nan 8.150 nan 0.000 0.444 25 L N -1.190 119.915 121.223 -0.197 0.000 2.068 25 L HA -0.171 4.169 4.340 0.000 0.000 0.204 25 L C 2.699 179.109 176.870 -0.767 0.000 1.076 25 L CA 0.987 55.529 54.840 -0.497 0.000 0.753 25 L CB -0.590 41.246 42.059 -0.371 0.000 0.910 25 L HN 0.464 nan 8.230 nan 0.000 0.439 26 c N -0.064 118.335 118.600 -0.335 0.000 2.413 26 c HA -0.205 4.365 4.570 0.000 0.000 0.277 26 c C 3.129 177.284 174.090 0.108 0.000 1.265 26 c CA 0.817 57.074 56.329 -0.120 0.000 1.752 26 c CB -1.076 41.272 42.510 -0.269 0.000 1.998 26 c HN 0.621 nan 8.230 nan 0.000 0.489 27 A N 0.081 123.026 122.820 0.208 0.000 1.902 27 A HA -0.189 4.131 4.320 0.000 0.000 0.217 27 A C 2.197 179.810 177.584 0.049 0.000 1.181 27 A CA 2.544 54.697 52.037 0.192 0.000 0.623 27 A CB -1.084 17.967 19.000 0.086 0.000 0.818 27 A HN 0.569 nan 8.150 nan 0.000 0.443 28 T N -0.859 113.639 114.554 -0.094 0.000 2.708 28 T HA -0.139 4.211 4.350 0.000 0.000 0.266 28 T C 1.725 176.459 174.700 0.058 0.000 1.037 28 T CA 1.742 63.797 62.100 -0.076 0.000 1.146 28 T CB -0.461 68.295 68.868 -0.187 0.000 0.865 28 T HN 0.547 nan 8.240 nan 0.000 0.435 29 Y N 1.892 122.238 120.300 0.077 0.000 2.352 29 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 29 Y C 2.909 178.855 175.900 0.077 0.000 1.136 29 Y CA 0.883 59.020 58.100 0.063 0.000 1.227 29 Y CB -1.380 37.108 38.460 0.048 0.000 0.991 29 Y HN 0.397 nan 8.280 nan 0.000 0.545 30 T N -5.530 109.171 114.554 0.245 0.000 3.001 30 T HA 0.448 4.798 4.350 0.000 0.000 0.251 30 T C 1.775 176.565 174.700 0.149 0.000 1.040 30 T CA 0.497 62.717 62.100 0.200 0.000 0.985 30 T CB 0.179 69.201 68.868 0.256 0.000 1.011 30 T HN 0.377 nan 8.240 nan 0.000 0.509 31 G N 0.718 109.600 108.800 0.138 0.000 2.175 31 G HA2 -0.249 3.712 3.960 0.000 0.000 0.244 31 G HA3 -0.249 3.712 3.960 0.000 0.000 0.244 31 G C 0.289 175.292 174.900 0.171 0.000 0.982 31 G CA -0.229 44.953 45.100 0.137 0.000 0.641 31 G HN 0.749 nan 8.290 nan 0.000 0.527 32 c N 1.050 119.714 118.600 0.106 0.000 2.656 32 c HA 0.676 5.246 4.570 0.000 0.000 0.391 32 c C 1.088 175.148 174.090 -0.051 0.000 1.300 32 c CA 0.017 56.357 56.329 0.018 0.000 2.302 32 c CB -0.038 42.349 42.510 -0.205 0.000 2.655 32 c HN 0.692 nan 8.230 nan 0.000 0.656 33 I N -0.168 120.305 120.570 -0.163 0.000 2.646 33 I HA 0.707 4.877 4.170 0.000 0.000 0.299 33 I C -0.981 175.012 176.117 -0.207 0.000 1.036 33 I CA -0.731 60.433 61.300 -0.227 0.000 1.074 33 I CB 1.326 39.068 38.000 -0.429 0.000 1.258 33 I HN 0.465 nan 8.210 nan 0.000 0.430 34 I N 6.027 126.506 120.570 -0.150 0.000 2.339 34 I HA 0.467 4.637 4.170 0.000 0.000 0.290 34 I C -0.175 175.876 176.117 -0.110 0.000 0.994 34 I CA -0.686 60.545 61.300 -0.116 0.000 1.191 34 I CB 1.609 39.570 38.000 -0.065 0.000 1.343 34 I HN 0.581 nan 8.210 nan 0.000 0.458 35 I N 4.003 124.511 120.570 -0.103 0.000 2.846 35 I HA 0.561 4.731 4.170 0.000 0.000 0.307 35 I C -2.244 173.837 176.117 -0.061 0.000 1.053 35 I CA -2.132 59.115 61.300 -0.089 0.000 1.050 35 I CB 1.893 39.830 38.000 -0.105 0.000 1.239 35 I HN 0.224 nan 8.210 nan 0.000 0.439 36 P HA 0.107 nan 4.420 nan 0.000 0.220 36 P C 0.740 178.021 177.300 -0.031 0.000 1.152 36 P CA 0.629 63.707 63.100 -0.035 0.000 0.812 36 P CB 0.047 31.729 31.700 -0.031 0.000 0.792 37 G N -0.935 107.844 108.800 -0.035 0.000 2.543 37 G HA2 0.401 4.361 3.960 0.000 0.000 0.290 37 G HA3 0.401 4.361 3.960 0.000 0.000 0.290 37 G C 0.862 175.746 174.900 -0.027 0.000 1.310 37 G CA 0.132 45.215 45.100 -0.028 0.000 1.025 37 G HN 0.109 nan 8.290 nan 0.000 0.502 38 A N -1.264 121.544 122.820 -0.021 0.000 2.030 38 A HA 0.326 4.646 4.320 0.000 0.000 0.215 38 A C 1.290 178.863 177.584 -0.018 0.000 1.164 38 A CA 0.958 52.984 52.037 -0.018 0.000 0.697 38 A CB -0.021 18.971 19.000 -0.012 0.000 0.827 38 A HN 0.494 nan 8.150 nan 0.000 0.457 39 T N 0.627 115.171 114.554 -0.017 0.000 2.743 39 T HA 0.370 4.720 4.350 0.000 0.000 0.292 39 T C -0.229 174.463 174.700 -0.013 0.000 0.972 39 T CA -0.402 61.691 62.100 -0.012 0.000 0.967 39 T CB 0.614 69.478 68.868 -0.007 0.000 0.926 39 T HN 0.281 nan 8.240 nan 0.000 0.459 40 c N 5.715 124.310 118.600 -0.008 0.000 2.662 40 c HA 0.262 4.832 4.570 0.000 0.000 0.420 40 c C -1.456 172.649 174.090 0.026 0.000 1.314 40 c CA -1.098 55.231 56.329 0.000 0.000 1.963 40 c CB -0.543 41.976 42.510 0.015 0.000 2.686 40 c HN 0.662 nan 8.230 nan 0.000 0.609 41 P HA 0.129 nan 4.420 nan 0.000 0.268 41 P C 0.851 178.218 177.300 0.111 0.000 1.208 41 P CA 0.449 63.598 63.100 0.081 0.000 0.777 41 P CB 0.356 32.128 31.700 0.119 0.000 0.875 42 G N 1.719 110.563 108.800 0.073 0.000 2.448 42 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 42 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 42 G C 0.653 175.567 174.900 0.025 0.000 1.127 42 G CA 0.472 45.597 45.100 0.041 0.000 0.766 42 G HN 0.580 nan 8.290 nan 0.000 0.552 43 D N -0.910 119.511 120.400 0.034 0.000 2.340 43 D HA 0.018 4.659 4.640 0.000 0.000 0.220 43 D C 0.040 176.174 176.300 -0.277 0.000 1.039 43 D CA -0.045 53.886 54.000 -0.115 0.000 0.866 43 D CB -0.259 40.447 40.800 -0.158 0.000 0.913 43 D HN 0.426 nan 8.370 nan 0.000 0.523 44 Y N 0.217 120.500 120.300 -0.028 0.000 2.516 44 Y HA 0.551 5.101 4.550 0.000 0.000 0.341 44 Y C 1.021 176.895 175.900 -0.042 0.000 0.912 44 Y CA -0.696 57.380 58.100 -0.039 0.000 1.167 44 Y CB 0.997 39.429 38.460 -0.048 0.000 1.195 44 Y HN 0.051 nan 8.280 nan 0.000 0.610 45 A N -0.387 122.464 122.820 0.052 0.000 2.345 45 A HA 0.232 4.552 4.320 0.000 0.000 0.225 45 A C 0.413 178.004 177.584 0.011 0.000 1.243 45 A CA -0.001 52.053 52.037 0.029 0.000 0.875 45 A CB -0.289 18.718 19.000 0.012 0.000 0.929 45 A HN 0.510 nan 8.150 nan 0.000 0.502 46 N N 0.000 118.704 118.700 0.007 0.000 1.763 46 N HA 0.000 4.740 4.740 0.000 0.000 0.220 46 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 46 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 46 N HN 0.000 nan 8.380 nan 0.000 0.667