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 2k6t_1_B DATA FIRST_RESID 25 DATA SEQUENCE PTPEMREKLC GHHFVRALVR VCGGPRWSTE A 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 25 P HA 0.000 4.409 4.420 -0.019 0.000 0.216 25 P C 0.000 177.286 177.300 -0.024 0.000 1.155 25 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 25 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 26 T N 0.670 115.213 114.554 -0.018 0.000 0.582 26 T HA -0.205 4.138 4.350 -0.010 0.000 0.769 26 T C -1.564 173.126 174.700 -0.015 0.000 0.992 26 T CA -0.121 61.970 62.100 -0.015 0.000 4.053 26 T CB 0.056 68.913 68.868 -0.018 0.000 2.289 26 T HN -0.090 8.141 8.240 -0.015 0.000 0.395 27 P HA 0.181 4.594 4.420 -0.012 0.000 0.341 27 P C -0.621 176.677 177.300 -0.003 0.000 1.297 27 P CA -0.782 62.313 63.100 -0.008 0.000 0.761 27 P CB 0.882 32.579 31.700 -0.005 0.000 1.574 28 E N -1.510 118.690 120.200 0.001 0.000 1.852 28 E HA 0.028 4.383 4.350 0.010 0.000 0.276 28 E C -0.453 176.154 176.600 0.012 0.000 1.163 28 E CA 0.290 56.694 56.400 0.008 0.000 1.117 28 E CB -1.901 27.805 29.700 0.010 0.000 1.124 28 E HN 0.165 8.524 8.360 -0.001 0.000 0.458 29 M N 3.175 122.783 119.600 0.014 0.000 2.633 29 M HA -0.101 4.387 4.480 0.012 0.000 0.226 29 M C -0.297 176.016 176.300 0.022 0.000 1.137 29 M CA -0.074 55.236 55.300 0.016 0.000 1.020 29 M CB 0.187 32.796 32.600 0.015 0.000 1.675 29 M HN -0.069 8.189 8.290 0.013 0.040 0.500 30 R N -0.741 119.775 120.500 0.027 0.000 3.484 30 R HA -0.346 4.019 4.340 0.043 0.000 0.260 30 R C -1.090 175.231 176.300 0.036 0.000 1.053 30 R CA 0.847 56.967 56.100 0.033 0.000 0.703 30 R CB -1.837 28.477 30.300 0.024 0.000 1.089 30 R HN -0.082 8.069 8.270 0.026 0.135 0.459 31 E N -2.658 117.569 120.200 0.045 0.000 2.408 31 E HA -0.067 4.303 4.350 0.034 0.000 0.259 31 E C -0.438 176.196 176.600 0.055 0.000 1.110 31 E CA -0.161 56.269 56.400 0.050 0.000 0.929 31 E CB 0.611 30.352 29.700 0.068 0.000 0.971 31 E HN -0.326 8.044 8.360 0.046 0.018 0.438 32 K N 0.807 121.223 120.400 0.026 0.000 2.361 32 K HA -0.171 4.146 4.320 -0.005 0.000 0.283 32 K C -0.519 176.074 176.600 -0.011 0.000 1.078 32 K CA 0.389 56.669 56.287 -0.011 0.000 1.041 32 K CB -0.861 31.606 32.500 -0.055 0.000 0.932 32 K HN 0.252 8.513 8.250 0.019 0.000 0.462 33 L N 5.260 126.519 121.223 0.060 0.000 2.288 33 L HA 0.239 4.730 4.340 0.251 0.000 0.283 33 L C -0.164 176.779 176.870 0.121 0.000 1.072 33 L CA -1.127 53.823 54.840 0.183 0.000 0.862 33 L CB -0.149 42.116 42.059 0.344 0.000 1.245 33 L HN 0.151 8.411 8.230 0.050 0.000 0.432 34 C N 5.718 125.040 119.300 0.036 0.000 2.145 34 C HA 0.071 4.533 4.460 0.004 0.000 0.374 34 C C 1.391 176.495 174.990 0.191 0.000 1.035 34 C CA -0.062 58.977 59.018 0.034 0.000 1.431 34 C CB -2.506 25.189 27.740 -0.074 0.000 1.789 34 C HN 0.816 8.981 8.230 -0.108 0.000 0.483 35 G N 5.698 114.655 108.800 0.263 0.000 5.218 35 G HA2 -0.554 3.698 3.960 0.486 0.000 0.342 35 G HA3 -0.554 3.565 3.960 0.264 0.000 0.342 35 G C 0.801 175.976 174.900 0.459 0.000 1.391 35 G CA 1.896 47.222 45.100 0.376 0.000 1.096 35 G HN 0.096 8.493 8.290 0.178 0.000 0.831 36 H N 5.175 124.400 119.070 0.257 0.000 2.293 36 H HA -0.342 4.329 4.556 0.193 0.000 0.300 36 H C 1.627 177.101 175.328 0.243 0.000 1.082 36 H CA 2.878 59.062 56.048 0.226 0.000 1.308 36 H CB 0.276 30.155 29.762 0.195 0.000 1.375 36 H HN -0.136 8.371 8.280 0.411 0.020 0.495 37 H N -0.835 118.304 119.070 0.115 0.000 2.353 37 H HA -0.305 4.194 4.556 -0.095 0.000 0.298 37 H C 2.506 177.883 175.328 0.081 0.000 1.103 37 H CA 3.221 59.285 56.048 0.025 0.000 1.293 37 H CB 0.105 29.909 29.762 0.069 0.000 1.372 37 H HN -0.336 8.325 8.280 0.635 0.000 0.501 38 F N -0.212 119.848 119.950 0.183 0.000 2.269 38 F HA -0.280 4.305 4.527 0.095 0.000 0.301 38 F C 1.458 177.333 175.800 0.126 0.000 1.082 38 F CA 2.667 60.741 58.000 0.123 0.000 1.360 38 F CB -0.679 38.389 39.000 0.113 0.000 1.041 38 F HN 0.131 8.674 8.300 0.505 0.061 0.512 39 V N 0.566 120.481 119.914 0.002 0.000 2.231 39 V HA -0.584 3.479 4.120 -0.094 0.000 0.240 39 V C 1.777 177.803 176.094 -0.114 0.000 1.039 39 V CA 4.819 67.134 62.300 0.024 0.000 0.998 39 V CB -0.236 31.797 31.823 0.350 0.000 0.639 39 V HN 0.160 8.200 8.190 0.215 0.279 0.451 40 R N -1.141 119.251 120.500 -0.180 0.000 2.115 40 R HA -0.467 3.631 4.340 -0.404 0.000 0.239 40 R C 2.250 178.378 176.300 -0.286 0.000 1.133 40 R CA 3.551 59.466 56.100 -0.308 0.000 0.935 40 R CB -0.842 29.259 30.300 -0.331 0.000 0.853 40 R HN 0.318 8.484 8.270 -0.175 0.000 0.433 41 A N -1.125 121.586 122.820 -0.182 0.000 1.892 41 A HA -0.267 3.971 4.320 -0.136 0.000 0.218 41 A C 1.935 179.411 177.584 -0.180 0.000 1.188 41 A CA 3.011 54.968 52.037 -0.133 0.000 0.631 41 A CB -0.949 18.039 19.000 -0.021 0.000 0.822 41 A HN 0.187 8.257 8.150 -0.133 0.000 0.447 42 L N -2.695 118.376 121.223 -0.252 0.000 2.103 42 L HA -0.422 3.800 4.340 -0.197 0.000 0.215 42 L C 2.007 178.745 176.870 -0.220 0.000 1.080 42 L CA 2.875 57.558 54.840 -0.261 0.000 0.764 42 L CB -0.143 41.682 42.059 -0.390 0.000 0.890 42 L HN -0.362 7.523 8.230 -0.294 0.168 0.435 43 V N -1.614 118.073 119.914 -0.379 0.000 2.249 43 V HA -0.505 3.491 4.120 -0.453 -0.149 0.239 43 V C 1.825 177.713 176.094 -0.344 0.000 1.038 43 V CA 2.705 64.681 62.300 -0.540 0.000 1.005 43 V CB -0.326 30.846 31.823 -1.086 0.000 0.646 43 V HN -0.438 7.379 8.190 -0.417 0.123 0.455 44 R N -0.882 119.431 120.500 -0.310 0.000 2.196 44 R HA -0.382 3.836 4.340 -0.203 0.000 0.259 44 R C 1.708 177.921 176.300 -0.145 0.000 1.154 44 R CA 2.788 58.765 56.100 -0.204 0.000 0.976 44 R CB -0.204 29.994 30.300 -0.169 0.000 0.888 44 R HN 0.078 8.036 8.270 -0.363 0.095 0.453 45 V N -2.346 117.489 119.914 -0.132 0.000 2.239 45 V HA -0.211 3.871 4.120 -0.064 0.000 0.242 45 V C 1.112 177.162 176.094 -0.073 0.000 1.038 45 V CA 3.291 65.541 62.300 -0.082 0.000 1.002 45 V CB 0.265 32.052 31.823 -0.060 0.000 0.641 45 V HN 0.211 8.176 8.190 -0.158 0.129 0.449 46 C N -4.429 114.822 119.300 -0.082 0.000 2.403 46 C HA 0.301 4.738 4.460 -0.038 0.000 0.380 46 C C 0.731 175.684 174.990 -0.063 0.000 1.490 46 C CA -0.325 58.663 59.018 -0.049 0.000 2.457 46 C CB 2.431 30.162 27.740 -0.014 0.000 2.341 46 C HN -0.009 8.046 8.230 -0.108 0.111 0.626 47 G N -0.109 108.636 108.800 -0.091 0.000 1.838 47 G HA2 -0.044 3.762 3.960 -0.345 0.000 0.067 47 G HA3 -0.044 3.909 3.960 -0.012 0.000 0.067 47 G C -1.798 173.217 174.900 0.192 0.000 1.666 47 G CA 0.053 45.089 45.100 -0.108 0.000 1.135 47 G HN 0.135 8.265 8.290 -0.099 0.101 0.333 48 G N 1.203 110.254 108.800 0.419 0.000 2.217 48 G HA2 -0.054 4.083 3.960 0.296 0.000 0.173 48 G HA3 -0.054 4.509 3.960 1.006 0.000 0.173 48 G C -1.836 173.248 174.900 0.307 0.000 1.324 48 G CA -0.086 45.346 45.100 0.553 0.000 1.225 48 G HN -0.152 8.287 8.290 0.248 0.000 0.494 49 P HA -0.007 4.383 4.420 -0.050 0.000 0.211 49 P C -0.431 176.834 177.300 -0.057 0.000 1.191 49 P CA 1.357 64.379 63.100 -0.132 0.000 0.909 49 P CB 0.344 31.843 31.700 -0.336 0.000 0.770 50 R N -5.956 114.440 120.500 -0.173 0.000 3.054 50 R HA -0.042 4.399 4.340 0.168 0.000 0.112 50 R C -1.040 175.413 176.300 0.256 0.000 0.821 50 R CA -0.266 55.873 56.100 0.065 0.000 2.011 50 R CB 0.639 30.925 30.300 -0.023 0.000 1.632 50 R HN -0.404 7.477 8.270 -0.648 0.000 0.493 51 W N -3.631 117.663 121.300 -0.009 0.000 2.612 51 W HA -0.207 4.451 4.660 -0.003 0.000 0.266 51 W C -0.496 176.020 176.519 -0.005 0.000 1.034 51 W CA 0.515 57.855 57.345 -0.007 0.000 0.531 51 W CB -2.399 27.053 29.460 -0.013 0.000 2.052 51 W HN -0.102 7.762 8.180 -0.527 0.000 1.427 52 S N -1.085 114.705 115.700 0.150 0.000 2.326 52 S HA -0.242 4.293 4.470 0.108 0.000 0.211 52 S C 1.050 175.684 174.600 0.055 0.000 1.031 52 S CA 3.032 61.288 58.200 0.093 0.000 0.985 52 S CB -0.013 63.224 63.200 0.062 0.000 0.961 52 S HN -0.441 7.819 8.310 0.113 0.118 0.436 53 T N -0.803 113.764 114.554 0.021 0.000 13.019 53 T HA -0.409 3.936 4.350 -0.009 0.000 0.419 53 T C 0.412 175.119 174.700 0.012 0.000 1.441 53 T CA 2.521 64.623 62.100 0.004 0.000 2.367 53 T CB -1.197 67.668 68.868 -0.004 0.000 2.820 53 T HN -0.241 8.006 8.240 0.012 0.000 0.680 54 E N 3.372 123.585 120.200 0.022 0.000 2.435 54 E HA -0.051 4.307 4.350 0.013 0.000 0.195 54 E C 0.161 176.774 176.600 0.022 0.000 1.029 54 E CA -0.400 56.012 56.400 0.020 0.000 0.865 54 E CB 0.637 30.351 29.700 0.023 0.000 0.833 54 E HN 0.250 8.605 8.360 0.031 0.023 0.510 55 A N 0.000 122.837 122.820 0.029 0.000 2.254 55 A HA 0.000 4.335 4.320 0.025 0.000 0.244 55 A CA 0.000 52.054 52.037 0.028 0.000 0.836 55 A CB 0.000 19.023 19.000 0.039 0.000 0.831 55 A HN 0.000 7.967 8.150 0.035 0.204 0.486