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 1cr8_1_A DATA FIRST_RESID 3 DATA SEQUENCE PGGcHTDEFQ cRLDGLcIPL RWRcDGDTDc MDSSDEKScE GV 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 3 P HA 0.000 4.423 4.420 0.006 0.000 0.216 3 P C 0.000 177.299 177.300 -0.002 0.000 1.155 3 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 3 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 4 G N 2.117 110.919 108.800 0.004 0.000 3.302 4 G HA2 -0.097 3.864 3.960 0.000 0.000 0.220 4 G HA3 -0.097 3.869 3.960 0.009 0.000 0.220 4 G C -0.776 174.133 174.900 0.016 0.000 1.297 4 G CA -0.092 45.012 45.100 0.006 0.000 1.213 4 G HN 0.504 8.798 8.290 0.005 0.000 0.508 5 G N -2.013 106.798 108.800 0.017 0.000 2.352 5 G HA2 -0.099 3.880 3.960 0.031 0.000 0.302 5 G HA3 -0.099 3.889 3.960 0.046 0.000 0.302 5 G C -2.206 172.723 174.900 0.048 0.000 1.370 5 G CA 0.225 45.346 45.100 0.035 0.000 0.918 5 G HN -0.481 7.692 8.290 0.007 0.122 0.610 6 c N -1.507 117.141 118.600 0.080 0.000 2.823 6 c HA 0.271 4.886 4.570 0.074 0.000 0.271 6 c C -1.227 173.038 174.090 0.292 0.000 1.880 6 c CA 0.072 56.463 56.329 0.104 0.000 1.844 6 c CB 0.756 43.292 42.510 0.044 0.000 1.511 6 c HN 0.398 8.680 8.230 0.085 0.000 0.770 7 H N -2.916 116.171 119.070 0.029 0.000 2.928 7 H HA 0.155 4.726 4.556 0.025 0.000 0.285 7 H C -0.716 174.636 175.328 0.041 0.000 1.438 7 H CA -1.228 54.838 56.048 0.031 0.000 1.176 7 H CB 1.551 31.331 29.762 0.031 0.000 1.864 7 H HN -0.641 7.770 8.280 0.218 0.000 0.567 8 T N 2.561 117.198 114.554 0.138 0.000 2.642 8 T HA -0.295 4.087 4.350 0.054 0.000 0.258 8 T C -0.015 174.743 174.700 0.097 0.000 1.022 8 T CA 2.089 64.237 62.100 0.081 0.000 1.266 8 T CB 0.012 68.913 68.868 0.055 0.000 0.987 8 T HN 0.234 8.542 8.240 0.114 0.000 0.518 9 D N 0.465 120.917 120.400 0.086 0.000 3.059 9 D HA -0.430 4.263 4.640 0.088 0.000 0.222 9 D C -0.510 175.866 176.300 0.126 0.000 1.185 9 D CA 1.065 55.120 54.000 0.092 0.000 0.904 9 D CB -1.478 39.363 40.800 0.068 0.000 1.122 9 D HN 0.146 8.560 8.370 0.073 0.000 0.410 10 E N -1.788 118.498 120.200 0.145 0.000 2.425 10 E HA -0.062 4.555 4.350 0.179 -0.159 0.258 10 E C -0.428 176.309 176.600 0.230 0.000 1.151 10 E CA 0.402 56.906 56.400 0.173 0.000 0.958 10 E CB 0.653 30.440 29.700 0.145 0.000 0.968 10 E HN -0.344 7.929 8.360 0.140 0.171 0.451 11 F N 1.557 121.531 119.950 0.041 0.000 2.480 11 F HA 0.301 4.848 4.527 0.033 0.000 0.329 11 F C -1.575 174.236 175.800 0.019 0.000 1.091 11 F CA -1.078 56.942 58.000 0.033 0.000 0.972 11 F CB 3.671 42.694 39.000 0.039 0.000 1.150 11 F HN 0.407 8.787 8.300 0.317 0.111 0.467 12 Q N 6.952 126.394 119.800 -0.596 0.000 2.331 12 Q HA 0.665 5.064 4.340 -0.301 -0.240 0.267 12 Q C -1.473 174.087 176.000 -0.734 0.000 1.006 12 Q CA -1.717 53.791 55.803 -0.492 0.000 0.818 12 Q CB 3.263 31.852 28.738 -0.248 0.000 1.276 12 Q HN 0.134 7.966 8.270 -0.730 0.000 0.450 13 c N 6.895 125.240 118.600 -0.426 0.000 2.265 13 c HA 0.313 4.639 4.570 -0.406 0.000 0.332 13 c C 0.369 174.359 174.090 -0.167 0.000 1.248 13 c CA 1.066 57.221 56.329 -0.289 0.000 1.727 13 c CB 0.761 43.210 42.510 -0.101 0.000 2.348 13 c HN 0.459 8.528 8.230 -0.269 0.000 0.519 14 R N 6.255 126.671 120.500 -0.141 0.000 2.323 14 R HA -0.103 4.182 4.340 -0.092 0.000 0.198 14 R C 0.611 176.881 176.300 -0.050 0.000 0.988 14 R CA 1.818 57.865 56.100 -0.088 0.000 1.041 14 R CB -0.473 29.784 30.300 -0.072 0.000 0.926 14 R HN 0.670 8.849 8.270 -0.152 0.000 0.476 15 L N -1.055 120.145 121.223 -0.038 0.000 2.141 15 L HA -0.175 4.156 4.340 -0.015 0.000 0.209 15 L C 0.651 177.506 176.870 -0.025 0.000 1.094 15 L CA 2.036 56.863 54.840 -0.021 0.000 0.763 15 L CB 0.276 42.331 42.059 -0.007 0.000 0.908 15 L HN -0.467 7.669 8.230 -0.044 0.068 0.437 16 D N -4.445 115.933 120.400 -0.036 0.000 1.924 16 D HA 0.021 4.646 4.640 -0.026 0.000 0.371 16 D C 1.063 177.338 176.300 -0.042 0.000 1.086 16 D CA 0.599 54.580 54.000 -0.032 0.000 0.982 16 D CB 2.743 43.528 40.800 -0.025 0.000 1.872 16 D HN -0.461 7.845 8.370 -0.048 0.035 0.543 17 G N 1.413 110.177 108.800 -0.059 0.000 2.192 17 G HA2 -0.301 3.634 3.960 -0.085 0.000 0.193 17 G HA3 -0.301 3.626 3.960 -0.055 0.000 0.193 17 G C -0.604 174.253 174.900 -0.071 0.000 0.999 17 G CA -0.144 44.915 45.100 -0.068 0.000 0.659 17 G HN 0.144 8.393 8.290 -0.068 0.000 0.503 18 L N -2.517 118.668 121.223 -0.062 0.000 2.474 18 L HA 0.324 4.632 4.340 -0.054 0.000 0.259 18 L C -1.430 175.403 176.870 -0.060 0.000 1.232 18 L CA 0.501 55.309 54.840 -0.054 0.000 0.821 18 L CB 1.343 43.380 42.059 -0.037 0.000 1.108 18 L HN 0.052 8.658 8.230 -0.054 -0.409 0.495 19 c N 1.228 119.801 118.600 -0.046 0.000 2.345 19 c HA 0.941 5.719 4.570 -0.027 -0.224 0.323 19 c C 0.274 174.370 174.090 0.010 0.000 1.276 19 c CA -1.554 54.759 56.329 -0.027 0.000 1.543 19 c CB 0.115 42.590 42.510 -0.059 0.000 2.211 19 c HN 0.041 8.240 8.230 -0.052 0.000 0.493 20 I N 1.062 121.688 120.570 0.094 0.000 2.689 20 I HA 0.579 4.766 4.170 0.029 0.000 0.299 20 I C -3.022 173.177 176.117 0.137 0.000 1.059 20 I CA -3.921 57.440 61.300 0.102 0.000 1.055 20 I CB 2.209 40.283 38.000 0.124 0.000 1.243 20 I HN 0.950 9.132 8.210 0.143 0.114 0.425 21 P HA 0.141 4.876 4.420 0.152 -0.224 0.273 21 P C 0.322 177.775 177.300 0.256 0.000 1.319 21 P CA -0.553 62.647 63.100 0.166 0.000 0.885 21 P CB -0.972 30.816 31.700 0.147 0.000 1.015 22 L N 5.452 126.788 121.223 0.188 0.000 2.456 22 L HA -0.250 4.150 4.340 0.100 0.000 0.224 22 L C 1.255 178.175 176.870 0.083 0.000 1.148 22 L CA 2.029 56.943 54.840 0.123 0.000 0.825 22 L CB 0.130 42.256 42.059 0.111 0.000 0.937 22 L HN 0.552 9.239 8.230 0.173 -0.353 0.450 23 R N -0.335 120.236 120.500 0.118 0.000 2.261 23 R HA -0.340 3.969 4.340 -0.051 0.000 0.236 23 R C 0.820 177.047 176.300 -0.121 0.000 1.141 23 R CA 2.923 59.023 56.100 -0.000 0.000 1.001 23 R CB -0.135 30.173 30.300 0.013 0.000 0.866 23 R HN 0.168 8.487 8.270 0.179 0.059 0.468 24 W N -3.899 117.378 121.300 -0.038 0.000 3.067 24 W HA 0.270 5.037 4.660 -0.039 -0.130 0.417 24 W C -1.134 175.333 176.519 -0.087 0.000 1.029 24 W CA -1.025 56.293 57.345 -0.045 0.000 1.992 24 W CB -0.248 29.199 29.460 -0.022 0.000 1.122 24 W HN -0.362 7.945 8.180 0.448 0.142 0.681 25 R N -1.667 118.835 120.500 0.004 0.000 2.547 25 R HA 0.048 4.376 4.340 -0.131 -0.067 0.258 25 R C -1.231 175.009 176.300 -0.100 0.000 1.115 25 R CA 0.508 56.534 56.100 -0.122 0.000 1.152 25 R CB -0.730 29.409 30.300 -0.268 0.000 1.221 25 R HN -0.190 7.917 8.270 -0.004 0.160 0.539 26 c N -2.506 116.054 118.600 -0.068 0.000 2.616 26 c HA 0.139 4.674 4.570 -0.057 0.000 0.243 26 c C -1.777 172.271 174.090 -0.070 0.000 1.108 26 c CA -0.123 56.164 56.329 -0.070 0.000 0.879 26 c CB -1.421 41.041 42.510 -0.080 0.000 1.791 26 c HN 0.095 8.231 8.230 -0.038 0.071 0.716 27 D N 0.722 121.100 120.400 -0.036 0.000 2.348 27 D HA 0.107 4.703 4.640 -0.074 0.000 0.283 27 D C 1.337 177.643 176.300 0.011 0.000 1.096 27 D CA 0.290 54.271 54.000 -0.033 0.000 0.863 27 D CB 1.930 42.715 40.800 -0.025 0.000 1.465 27 D HN 0.790 9.595 8.370 -0.005 -0.438 0.515 28 G N 0.952 109.768 108.800 0.027 0.000 2.179 28 G HA2 -0.335 3.635 3.960 0.017 0.000 0.220 28 G HA3 -0.335 3.637 3.960 0.020 0.000 0.220 28 G C -1.292 173.636 174.900 0.047 0.000 0.990 28 G CA 0.042 45.158 45.100 0.027 0.000 0.646 28 G HN 0.265 9.039 8.290 0.031 -0.465 0.517 29 D N -0.524 119.923 120.400 0.078 0.000 2.581 29 D HA 0.292 4.966 4.640 0.056 0.000 0.232 29 D C -1.777 174.583 176.300 0.101 0.000 1.143 29 D CA -1.612 52.437 54.000 0.081 0.000 0.881 29 D CB 2.566 43.418 40.800 0.088 0.000 1.500 29 D HN -0.677 7.862 8.370 0.101 -0.108 0.458 30 T N -1.378 113.216 114.554 0.066 0.000 2.934 30 T HA 0.354 5.057 4.350 0.070 -0.311 0.328 30 T C -0.993 173.729 174.700 0.036 0.000 1.068 30 T CA -1.689 60.445 62.100 0.057 0.000 1.018 30 T CB 1.289 70.184 68.868 0.046 0.000 1.009 30 T HN -0.131 8.139 8.240 0.050 0.000 0.471 31 D N 5.064 125.486 120.400 0.036 0.000 2.149 31 D HA -0.042 4.561 4.640 -0.063 0.000 0.201 31 D C 0.407 176.722 176.300 0.024 0.000 0.972 31 D CA 2.626 56.617 54.000 -0.014 0.000 0.835 31 D CB 0.359 41.130 40.800 -0.048 0.000 0.966 31 D HN 0.502 9.310 8.370 0.072 -0.394 0.476 32 c N -0.774 117.880 118.600 0.088 0.000 2.727 32 c HA -0.112 4.513 4.570 0.092 0.000 0.401 32 c C 0.966 175.091 174.090 0.058 0.000 1.294 32 c CA 0.345 56.739 56.329 0.109 0.000 2.134 32 c CB 0.554 43.196 42.510 0.221 0.000 2.724 32 c HN -0.363 8.426 8.230 0.111 -0.493 0.677 33 M N 3.479 123.102 119.600 0.039 0.000 2.706 33 M HA -0.248 4.238 4.480 0.010 0.000 0.253 33 M C -0.588 175.728 176.300 0.026 0.000 1.063 33 M CA 2.060 57.371 55.300 0.020 0.000 1.067 33 M CB -0.532 32.071 32.600 0.005 0.000 1.423 33 M HN 0.553 8.866 8.290 0.038 0.000 0.530 34 D N -3.767 116.661 120.400 0.046 0.000 3.018 34 D HA -0.056 4.603 4.640 0.032 0.000 0.198 34 D C -0.099 176.232 176.300 0.052 0.000 1.474 34 D CA 0.235 54.263 54.000 0.045 0.000 1.429 34 D CB 1.989 42.817 40.800 0.047 0.000 1.289 34 D HN -0.348 7.915 8.370 0.063 0.144 0.310 35 S N -4.684 111.061 115.700 0.076 0.000 3.395 35 S HA -0.031 4.473 4.470 0.056 0.000 0.110 35 S C 0.405 175.055 174.600 0.084 0.000 0.765 35 S CA 2.109 60.349 58.200 0.067 0.000 1.525 35 S CB 0.057 63.286 63.200 0.049 0.000 0.923 35 S HN -0.357 8.015 8.310 0.102 0.000 0.657 36 S N 4.084 119.878 115.700 0.157 0.000 2.555 36 S HA -0.168 4.389 4.470 0.144 0.000 0.230 36 S C 1.086 175.744 174.600 0.097 0.000 0.978 36 S CA 3.801 62.138 58.200 0.229 0.000 0.934 36 S CB -0.352 63.078 63.200 0.382 0.000 0.766 36 S HN 0.102 8.847 8.310 0.169 -0.333 0.533 37 D N 1.267 121.659 120.400 -0.013 0.000 2.154 37 D HA -0.306 3.960 4.640 -0.623 0.000 0.190 37 D C 1.112 177.278 176.300 -0.223 0.000 1.003 37 D CA 3.036 56.881 54.000 -0.259 0.000 0.849 37 D CB -0.124 40.645 40.800 -0.052 0.000 0.942 37 D HN 0.258 8.644 8.370 0.118 0.055 0.446 38 E N -8.392 111.759 120.200 -0.081 0.000 2.703 38 E HA 0.131 4.432 4.350 -0.082 0.000 0.214 38 E C 0.571 177.159 176.600 -0.020 0.000 0.944 38 E CA -0.253 56.114 56.400 -0.055 0.000 1.299 38 E CB 1.409 31.088 29.700 -0.036 0.000 1.189 38 E HN 0.104 8.324 8.360 -0.028 0.124 0.597 39 K N 2.309 122.710 120.400 0.002 0.000 2.675 39 K HA -0.175 4.153 4.320 0.012 0.000 0.194 39 K C -0.207 176.401 176.600 0.013 0.000 1.029 39 K CA 1.709 58.005 56.287 0.015 0.000 0.980 39 K CB -0.797 31.724 32.500 0.035 0.000 0.803 39 K HN -0.016 8.240 8.250 0.010 0.000 0.493 40 S N -4.250 111.448 115.700 -0.003 0.000 3.088 40 S HA 0.012 4.483 4.470 0.002 0.000 0.249 40 S C -0.405 174.182 174.600 -0.022 0.000 0.877 40 S CA 0.214 58.411 58.200 -0.004 0.000 1.184 40 S CB 0.191 63.398 63.200 0.011 0.000 1.170 40 S HN -0.188 7.927 8.310 -0.018 0.184 0.603 41 c N 3.282 121.863 118.600 -0.032 0.000 3.273 41 c HA 0.403 4.951 4.570 -0.035 0.000 0.227 41 c C -1.055 173.018 174.090 -0.029 0.000 1.409 41 c CA -1.402 54.904 56.329 -0.039 0.000 1.516 41 c CB -0.964 41.508 42.510 -0.062 0.000 1.853 41 c HN -0.268 7.858 8.230 -0.026 0.089 0.472 42 E N 2.852 123.040 120.200 -0.020 0.000 2.410 42 E HA -0.119 4.223 4.350 -0.015 0.000 0.255 42 E C -0.353 176.235 176.600 -0.019 0.000 1.194 42 E CA 0.232 56.622 56.400 -0.016 0.000 0.955 42 E CB 0.518 30.212 29.700 -0.010 0.000 0.988 42 E HN -0.389 7.961 8.360 -0.017 0.000 0.461 43 G N -0.315 108.475 108.800 -0.017 0.000 2.667 43 G HA2 0.400 4.351 3.960 -0.016 0.000 0.294 43 G HA3 0.400 4.348 3.960 -0.021 0.000 0.294 43 G C -1.519 173.373 174.900 -0.014 0.000 1.467 43 G CA -0.743 44.347 45.100 -0.017 0.000 0.852 43 G HN 0.376 8.658 8.290 -0.014 0.000 0.521 44 V N 0.000 119.906 119.914 -0.013 0.000 2.409 44 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 44 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 44 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 44 V HN 0.000 8.182 8.190 -0.013 0.000 0.556