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 2x7a_1_C DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVER 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.660 177.584 0.127 0.000 1.274 89 A CA 0.000 52.064 52.037 0.044 0.000 0.836 89 A CB 0.000 19.048 19.000 0.081 0.000 0.831 90 T N -0.999 113.638 114.554 0.139 0.000 2.821 90 T HA -0.179 4.171 4.350 0.000 0.000 0.267 90 T C 1.947 176.712 174.700 0.109 0.000 1.046 90 T CA 2.594 64.794 62.100 0.167 0.000 1.139 90 T CB -1.015 67.905 68.868 0.087 0.000 0.871 90 T HN 1.029 nan 8.240 nan 0.000 0.454 91 C N 2.069 121.402 119.300 0.056 0.000 2.398 91 C HA -0.133 4.327 4.460 0.000 0.000 0.276 91 C C 2.699 177.699 174.990 0.017 0.000 1.222 91 C CA 1.605 60.642 59.018 0.031 0.000 1.746 91 C CB -1.856 25.893 27.740 0.015 0.000 2.039 91 C HN 0.636 nan 8.230 nan 0.000 0.470 92 N N -0.012 118.678 118.700 -0.017 0.000 2.069 92 N HA -0.136 4.604 4.740 0.000 0.000 0.191 92 N C 1.602 177.057 175.510 -0.092 0.000 1.031 92 N CA 1.703 54.703 53.050 -0.083 0.000 0.852 92 N CB -0.845 37.544 38.487 -0.163 0.000 1.018 92 N HN 0.712 nan 8.380 nan 0.000 0.423 93 H N 0.502 119.572 119.070 -0.000 0.000 2.387 93 H HA -0.020 4.536 4.556 0.000 0.000 0.299 93 H C 1.787 177.115 175.328 -0.000 0.000 1.090 93 H CA 1.453 57.501 56.048 -0.000 0.000 1.332 93 H CB -0.329 29.433 29.762 -0.000 0.000 1.386 93 H HN 0.258 nan 8.280 nan 0.000 0.516 94 T N 1.385 116.011 114.554 0.120 0.000 2.674 94 T HA -0.068 4.282 4.350 0.000 0.000 0.265 94 T C 1.573 176.296 174.700 0.039 0.000 1.039 94 T CA 0.534 62.674 62.100 0.066 0.000 1.150 94 T CB -0.419 68.477 68.868 0.046 0.000 0.864 94 T HN -0.039 nan 8.240 nan 0.000 0.427 101 S N 0.471 116.176 115.700 0.008 0.000 2.370 101 S HA -0.161 4.309 4.470 0.000 0.000 0.226 101 S C 1.761 176.364 174.600 0.005 0.000 1.033 101 S CA 1.772 59.976 58.200 0.006 0.000 1.011 101 S CB -0.335 62.869 63.200 0.007 0.000 0.852 101 S HN 0.642 nan 8.310 nan 0.000 0.457 102 L N 2.028 123.254 121.223 0.004 0.000 2.217 102 L HA -0.016 4.324 4.340 0.000 0.000 0.211 102 L C 1.432 178.304 176.870 0.003 0.000 1.107 102 L CA 1.641 56.483 54.840 0.003 0.000 0.783 102 L CB -0.745 41.316 42.059 0.003 0.000 0.919 102 L HN 0.045 nan 8.230 nan 0.000 0.442 103 D N -0.127 120.275 120.400 0.003 0.000 2.097 103 D HA -0.115 4.525 4.640 0.000 0.000 0.197 103 D C 2.219 178.520 176.300 0.002 0.000 0.984 103 D CA 1.519 55.521 54.000 0.002 0.000 0.826 103 D CB -0.145 40.657 40.800 0.003 0.000 0.973 103 D HN 0.429 nan 8.370 nan 0.000 0.460 104 A N 0.900 123.722 122.820 0.003 0.000 1.883 104 A HA -0.231 4.089 4.320 0.000 0.000 0.217 104 A C 2.156 179.742 177.584 0.002 0.000 1.186 104 A CA 2.064 54.103 52.037 0.003 0.000 0.624 104 A CB -0.617 18.385 19.000 0.003 0.000 0.822 104 A HN 0.163 nan 8.150 nan 0.000 0.444 105 E N 0.128 120.329 120.200 0.002 0.000 2.077 105 E HA -0.175 4.175 4.350 0.000 0.000 0.193 105 E C 1.973 178.573 176.600 0.001 0.000 0.989 105 E CA 1.896 58.297 56.400 0.001 0.000 0.800 105 E CB -0.236 29.465 29.700 0.002 0.000 0.746 105 E HN 0.598 nan 8.360 nan 0.000 0.452 106 K N -0.455 119.946 120.400 0.001 0.000 2.057 106 K HA -0.074 4.246 4.320 0.000 0.000 0.207 106 K C 2.090 178.690 176.600 0.000 0.000 1.049 106 K CA 1.069 57.357 56.287 0.001 0.000 0.931 106 K CB -0.214 32.286 32.500 0.001 0.000 0.714 106 K HN 0.206 nan 8.250 nan 0.000 0.440 107 A N 1.335 124.156 122.820 0.001 0.000 1.845 107 A HA -0.275 4.045 4.320 0.000 0.000 0.215 107 A C 2.129 179.713 177.584 -0.000 0.000 1.195 107 A CA 1.733 53.770 52.037 0.000 0.000 0.616 107 A CB -0.791 18.210 19.000 0.001 0.000 0.832 107 A HN 0.420 nan 8.150 nan 0.000 0.443 108 Q N -0.583 119.218 119.800 0.000 0.000 2.047 108 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 108 Q C 2.041 178.040 176.000 -0.001 0.000 1.005 108 Q CA 2.548 58.351 55.803 -0.000 0.000 0.866 108 Q CB -0.741 27.997 28.738 -0.000 0.000 0.938 108 Q HN 0.566 nan 8.270 nan 0.000 0.414 109 G N 0.002 108.801 108.800 -0.001 0.000 2.418 109 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 109 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 109 G C 1.268 176.167 174.900 -0.002 0.000 1.158 109 G CA 0.902 46.002 45.100 -0.001 0.000 0.771 109 G HN 0.493 nan 8.290 nan 0.000 0.545 110 Q N 0.345 120.144 119.800 -0.001 0.000 2.096 110 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 110 Q C 2.520 178.518 176.000 -0.002 0.000 0.982 110 Q CA 2.103 57.905 55.803 -0.001 0.000 0.850 110 Q CB -0.122 28.616 28.738 -0.001 0.000 0.901 110 Q HN 0.712 nan 8.270 nan 0.000 0.422 111 K N 0.672 121.071 120.400 -0.002 0.000 1.980 111 K HA -0.173 4.147 4.320 0.000 0.000 0.208 111 K C 1.834 178.432 176.600 -0.003 0.000 1.043 111 K CA 1.613 57.899 56.287 -0.002 0.000 0.938 111 K CB -0.473 32.026 32.500 -0.001 0.000 0.724 111 K HN 0.027 nan 8.250 nan 0.000 0.438 112 K N 1.077 121.475 120.400 -0.003 0.000 2.585 112 K HA -0.038 4.282 4.320 0.000 0.000 0.194 112 K C 1.512 178.109 176.600 -0.005 0.000 1.037 112 K CA 0.892 57.176 56.287 -0.004 0.000 0.964 112 K CB 0.176 32.674 32.500 -0.003 0.000 0.787 112 K HN 0.129 nan 8.250 nan 0.000 0.488 113 V N 1.574 121.485 119.914 -0.005 0.000 2.575 113 V HA -0.104 4.016 4.120 0.000 0.000 0.242 113 V C 1.933 178.023 176.094 -0.008 0.000 1.045 113 V CA 1.115 63.412 62.300 -0.006 0.000 1.065 113 V CB 0.069 31.889 31.823 -0.005 0.000 0.717 113 V HN 0.366 nan 8.190 nan 0.000 0.467 114 E N 0.507 120.703 120.200 -0.006 0.000 2.049 114 E HA -0.320 4.030 4.350 0.000 0.000 0.198 114 E C 2.090 178.684 176.600 -0.010 0.000 1.007 114 E CA 2.000 58.396 56.400 -0.007 0.000 0.809 114 E CB -0.240 29.457 29.700 -0.005 0.000 0.749 114 E HN 0.842 nan 8.360 nan 0.000 0.450 115 E N 1.448 121.643 120.200 -0.008 0.000 2.033 115 E HA -0.245 4.106 4.350 0.000 0.000 0.199 115 E C 2.298 178.890 176.600 -0.014 0.000 1.011 115 E CA 1.205 57.599 56.400 -0.010 0.000 0.815 115 E CB -0.611 29.085 29.700 -0.008 0.000 0.755 115 E HN 0.209 nan 8.360 nan 0.000 0.451 116 L N 0.870 122.085 121.223 -0.013 0.000 2.051 116 L HA -0.244 4.096 4.340 0.000 0.000 0.214 116 L C 2.630 179.488 176.870 -0.021 0.000 1.076 116 L CA 2.210 57.041 54.840 -0.015 0.000 0.758 116 L CB -0.666 41.385 42.059 -0.012 0.000 0.890 116 L HN 0.333 nan 8.230 nan 0.000 0.433 117 E N -0.635 119.552 120.200 -0.020 0.000 2.152 117 E HA -0.125 4.225 4.350 0.000 0.000 0.192 117 E C 2.135 178.713 176.600 -0.036 0.000 0.983 117 E CA 0.750 57.134 56.400 -0.027 0.000 0.818 117 E CB -0.173 29.515 29.700 -0.020 0.000 0.758 117 E HN 0.555 nan 8.360 nan 0.000 0.467 118 G N 1.305 110.088 108.800 -0.029 0.000 2.446 118 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 118 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 118 G C 1.275 176.148 174.900 -0.045 0.000 1.168 118 G CA 0.896 45.977 45.100 -0.032 0.000 0.771 118 G HN 0.246 nan 8.290 nan 0.000 0.551 119 E N 0.023 120.201 120.200 -0.037 0.000 2.072 119 E HA -0.023 4.327 4.350 0.000 0.000 0.190 119 E C 2.554 179.120 176.600 -0.056 0.000 0.982 119 E CA 0.383 56.759 56.400 -0.040 0.000 0.803 119 E CB -0.081 29.603 29.700 -0.026 0.000 0.755 119 E HN 0.295 nan 8.360 nan 0.000 0.453 120 I N 1.480 122.018 120.570 -0.054 0.000 2.194 120 I HA -0.262 3.908 4.170 0.000 0.000 0.246 120 I C 2.217 178.270 176.117 -0.106 0.000 1.093 120 I CA 1.528 62.791 61.300 -0.062 0.000 1.355 120 I CB -1.262 36.709 38.000 -0.048 0.000 1.046 120 I HN 0.157 nan 8.210 nan 0.000 0.413 121 T N 0.302 114.771 114.554 -0.143 0.000 2.732 121 T HA -0.117 4.233 4.350 0.000 0.000 0.261 121 T C 1.911 176.375 174.700 -0.393 0.000 1.040 121 T CA 1.918 63.847 62.100 -0.285 0.000 1.145 121 T CB -0.371 68.343 68.868 -0.257 0.000 0.866 121 T HN 0.315 nan 8.240 nan 0.000 0.427 122 T N 2.813 117.235 114.554 -0.221 0.000 2.564 122 T HA -0.167 4.183 4.350 0.000 0.000 0.264 122 T C 1.827 176.469 174.700 -0.097 0.000 1.100 122 T CA 1.433 63.458 62.100 -0.125 0.000 1.171 122 T CB -0.614 68.223 68.868 -0.051 0.000 0.863 122 T HN 0.062 nan 8.240 nan 0.000 0.430 123 L N 1.762 122.939 121.223 -0.076 0.000 2.083 123 L HA -0.004 4.336 4.340 0.000 0.000 0.209 123 L C 2.315 179.162 176.870 -0.039 0.000 1.083 123 L CA 1.322 56.138 54.840 -0.040 0.000 0.752 123 L CB -1.349 40.691 42.059 -0.032 0.000 0.899 123 L HN 0.260 nan 8.230 nan 0.000 0.433 124 N N -0.399 118.247 118.700 -0.091 0.000 2.166 124 N HA -0.196 4.544 4.740 0.000 0.000 0.186 124 N C 1.953 177.479 175.510 0.027 0.000 1.019 124 N CA 1.473 54.487 53.050 -0.061 0.000 0.856 124 N CB -0.067 38.358 38.487 -0.105 0.000 0.993 124 N HN 0.555 nan 8.380 nan 0.000 0.426 125 H N -0.218 118.852 119.070 0.000 0.000 2.389 125 H HA 0.038 4.594 4.556 0.000 0.000 0.299 125 H C 1.915 177.243 175.328 0.000 0.000 1.081 125 H CA 0.872 56.920 56.048 0.000 0.000 1.345 125 H CB 0.244 30.006 29.762 0.000 0.000 1.393 125 H HN 0.179 nan 8.280 nan 0.000 0.520 126 K N 0.623 121.095 120.400 0.120 0.000 2.113 126 K HA -0.150 4.170 4.320 0.000 0.000 0.208 126 K C 1.814 178.442 176.600 0.047 0.000 1.047 126 K CA 1.124 57.450 56.287 0.065 0.000 0.928 126 K CB 0.025 32.547 32.500 0.036 0.000 0.716 126 K HN 0.308 nan 8.250 nan 0.000 0.446 127 L N -0.006 121.243 121.223 0.043 0.000 2.446 127 L HA -0.044 4.296 4.340 0.000 0.000 0.219 127 L C 2.181 179.070 176.870 0.033 0.000 1.116 127 L CA 0.447 55.305 54.840 0.030 0.000 0.844 127 L CB -0.133 41.938 42.059 0.020 0.000 0.970 127 L HN 0.140 nan 8.230 nan 0.000 0.457 128 Q N 0.893 120.723 119.800 0.049 0.000 2.245 128 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 128 Q C 1.603 177.619 176.000 0.026 0.000 0.955 128 Q CA 1.511 57.339 55.803 0.041 0.000 0.870 128 Q CB 0.057 28.830 28.738 0.058 0.000 0.945 128 Q HN 0.630 nan 8.270 nan 0.000 0.461 129 D N -1.260 119.157 120.400 0.029 0.000 2.213 129 D HA -0.003 4.637 4.640 0.000 0.000 0.205 129 D C 1.564 177.872 176.300 0.014 0.000 0.961 129 D CA 1.106 55.116 54.000 0.016 0.000 0.853 129 D CB -0.454 40.355 40.800 0.016 0.000 0.967 129 D HN 0.164 nan 8.370 nan 0.000 0.496 130 A N 1.105 123.935 122.820 0.017 0.000 1.855 130 A HA -0.126 4.194 4.320 0.000 0.000 0.215 130 A C 2.375 179.965 177.584 0.010 0.000 1.191 130 A CA 2.543 54.587 52.037 0.012 0.000 0.613 130 A CB -1.147 17.861 19.000 0.013 0.000 0.829 130 A HN 0.393 nan 8.150 nan 0.000 0.442 131 S N 0.497 116.204 115.700 0.011 0.000 2.402 131 S HA -0.121 4.349 4.470 0.000 0.000 0.233 131 S C 2.013 176.617 174.600 0.007 0.000 1.030 131 S CA 1.610 59.815 58.200 0.009 0.000 1.003 131 S CB -0.765 62.441 63.200 0.010 0.000 0.813 131 S HN 0.963 nan 8.310 nan 0.000 0.477 132 A N 2.022 124.846 122.820 0.006 0.000 1.898 132 A HA -0.069 4.251 4.320 0.000 0.000 0.216 132 A C 2.249 179.835 177.584 0.003 0.000 1.181 132 A CA 1.339 53.378 52.037 0.004 0.000 0.620 132 A CB -0.605 18.396 19.000 0.002 0.000 0.819 132 A HN 0.644 nan 8.150 nan 0.000 0.442 133 E N -0.118 120.084 120.200 0.004 0.000 2.077 133 E HA -0.138 4.212 4.350 0.000 0.000 0.193 133 E C 2.053 178.655 176.600 0.003 0.000 0.989 133 E CA 1.386 57.788 56.400 0.003 0.000 0.800 133 E CB -0.388 29.315 29.700 0.004 0.000 0.746 133 E HN 0.417 nan 8.360 nan 0.000 0.452 134 V N 1.830 121.746 119.914 0.004 0.000 2.287 134 V HA -0.275 3.845 4.120 0.000 0.000 0.248 134 V C 2.092 178.188 176.094 0.003 0.000 1.053 134 V CA 2.045 64.347 62.300 0.003 0.000 1.027 134 V CB -0.529 31.296 31.823 0.004 0.000 0.646 134 V HN 0.250 nan 8.190 nan 0.000 0.447 135 E N -0.659 119.543 120.200 0.003 0.000 2.106 135 E HA -0.099 4.251 4.350 0.000 0.000 0.192 135 E C 1.517 178.118 176.600 0.001 0.000 0.984 135 E CA 0.653 57.054 56.400 0.002 0.000 0.806 135 E CB 0.114 29.815 29.700 0.002 0.000 0.750 135 E HN 0.499 nan 8.360 nan 0.000 0.458 136 R N 0.000 120.501 120.500 0.001 0.000 2.786 136 R HA 0.000 4.340 4.340 0.000 0.000 0.208 136 R CA 0.000 56.100 56.100 0.001 0.000 0.921 136 R CB 0.000 30.300 30.300 0.000 0.000 0.687 136 R HN 0.000 nan 8.270 nan 0.000 0.535