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_K DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKL 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 0.000 177.601 177.584 0.029 0.000 1.274 89 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 89 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 90 T N -0.652 113.949 114.554 0.077 0.000 2.951 90 T HA -0.124 4.226 4.350 0.000 0.000 0.268 90 T C 1.896 176.639 174.700 0.071 0.000 1.073 90 T CA 2.687 64.857 62.100 0.118 0.000 1.134 90 T CB -0.643 68.272 68.868 0.079 0.000 0.884 90 T HN 1.167 nan 8.240 nan 0.000 0.479 91 C N 1.243 120.559 119.300 0.027 0.000 2.453 91 C HA -0.012 4.448 4.460 0.000 0.000 0.277 91 C C 2.508 177.493 174.990 -0.008 0.000 1.262 91 C CA 1.397 60.421 59.018 0.010 0.000 1.718 91 C CB -1.782 25.958 27.740 -0.000 0.000 2.031 91 C HN 0.730 nan 8.230 nan 0.000 0.480 92 N N -0.570 118.099 118.700 -0.053 0.000 2.036 92 N HA -0.213 4.527 4.740 0.000 0.000 0.195 92 N C 1.481 176.925 175.510 -0.109 0.000 1.037 92 N CA 2.178 55.161 53.050 -0.111 0.000 0.855 92 N CB -0.387 37.983 38.487 -0.196 0.000 1.033 92 N HN 0.703 nan 8.380 nan 0.000 0.423 93 H N -0.631 118.439 119.070 -0.000 0.000 2.387 93 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 93 H C 2.016 177.344 175.328 -0.000 0.000 1.090 93 H CA 1.551 57.599 56.048 -0.000 0.000 1.332 93 H CB -0.044 29.718 29.762 -0.000 0.000 1.386 93 H HN 0.198 nan 8.280 nan 0.000 0.516 94 T N 0.422 115.042 114.554 0.109 0.000 2.777 94 T HA -0.057 4.293 4.350 0.000 0.000 0.266 94 T C 1.304 176.026 174.700 0.037 0.000 1.040 94 T CA 0.529 62.667 62.100 0.062 0.000 1.141 94 T CB -0.203 68.691 68.868 0.043 0.000 0.868 94 T HN -0.015 nan 8.240 nan 0.000 0.444 101 S N 0.114 115.820 115.700 0.009 0.000 2.496 101 S HA 0.043 4.513 4.470 0.000 0.000 0.224 101 S C 1.576 176.179 174.600 0.006 0.000 0.996 101 S CA 1.200 59.404 58.200 0.007 0.000 0.927 101 S CB 0.010 63.214 63.200 0.007 0.000 0.774 101 S HN 0.430 nan 8.310 nan 0.000 0.524 102 L N 2.066 123.292 121.223 0.006 0.000 2.209 102 L HA 0.093 4.433 4.340 0.000 0.000 0.207 102 L C 1.405 178.278 176.870 0.004 0.000 1.094 102 L CA 1.555 56.398 54.840 0.005 0.000 0.790 102 L CB -0.683 41.379 42.059 0.004 0.000 0.932 102 L HN 0.029 nan 8.230 nan 0.000 0.447 103 D N -0.133 120.270 120.400 0.005 0.000 2.117 103 D HA -0.139 4.501 4.640 0.000 0.000 0.197 103 D C 2.165 178.468 176.300 0.004 0.000 0.987 103 D CA 1.415 55.417 54.000 0.004 0.000 0.829 103 D CB -0.084 40.718 40.800 0.005 0.000 0.961 103 D HN 0.400 nan 8.370 nan 0.000 0.460 104 A N 1.121 123.943 122.820 0.004 0.000 1.837 104 A HA -0.255 4.065 4.320 0.000 0.000 0.216 104 A C 2.110 179.696 177.584 0.003 0.000 1.210 104 A CA 2.155 54.194 52.037 0.003 0.000 0.632 104 A CB -1.034 17.969 19.000 0.004 0.000 0.843 104 A HN 0.267 nan 8.150 nan 0.000 0.448 105 E N -0.681 119.520 120.200 0.003 0.000 2.448 105 E HA -0.201 4.149 4.350 0.000 0.000 0.203 105 E C 1.713 178.315 176.600 0.002 0.000 1.046 105 E CA 1.368 57.770 56.400 0.002 0.000 0.871 105 E CB 0.058 29.759 29.700 0.003 0.000 0.790 105 E HN 0.416 nan 8.360 nan 0.000 0.545 106 K N -0.334 120.067 120.400 0.002 0.000 2.063 106 K HA 0.128 4.448 4.320 0.000 0.000 0.204 106 K C 2.016 178.617 176.600 0.002 0.000 1.039 106 K CA 1.086 57.374 56.287 0.002 0.000 0.957 106 K CB -0.584 31.918 32.500 0.002 0.000 0.764 106 K HN 0.178 nan 8.250 nan 0.000 0.447 107 A N 1.846 124.667 122.820 0.002 0.000 2.067 107 A HA -0.175 4.145 4.320 0.000 0.000 0.219 107 A C 2.038 179.623 177.584 0.002 0.000 1.158 107 A CA 1.646 53.684 52.037 0.002 0.000 0.661 107 A CB -0.352 18.649 19.000 0.002 0.000 0.801 107 A HN 0.435 nan 8.150 nan 0.000 0.452 108 Q N -0.225 119.576 119.800 0.002 0.000 2.297 108 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 108 Q C 1.623 177.624 176.000 0.001 0.000 0.962 108 Q CA 1.909 57.713 55.803 0.001 0.000 0.879 108 Q CB -1.111 27.627 28.738 0.001 0.000 0.947 108 Q HN 0.315 nan 8.270 nan 0.000 0.462 109 G N 0.574 109.374 108.800 0.001 0.000 2.425 109 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 109 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 109 G C 1.344 176.244 174.900 0.001 0.000 1.201 109 G CA 0.541 45.642 45.100 0.001 0.000 0.799 109 G HN 0.427 nan 8.290 nan 0.000 0.534 110 Q N 0.281 120.082 119.800 0.001 0.000 2.112 110 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 110 Q C 2.556 178.557 176.000 0.001 0.000 0.987 110 Q CA 1.579 57.383 55.803 0.001 0.000 0.858 110 Q CB -0.139 28.600 28.738 0.001 0.000 0.905 110 Q HN 0.431 nan 8.270 nan 0.000 0.420 111 K N 0.459 120.860 120.400 0.001 0.000 2.076 111 K HA -0.084 4.236 4.320 0.000 0.000 0.204 111 K C 2.129 178.729 176.600 0.001 0.000 1.051 111 K CA 0.833 57.120 56.287 0.001 0.000 0.949 111 K CB -0.045 32.455 32.500 0.001 0.000 0.726 111 K HN -0.002 nan 8.250 nan 0.000 0.443 112 K N 1.707 122.107 120.400 0.001 0.000 2.057 112 K HA -0.081 4.239 4.320 0.000 0.000 0.206 112 K C 1.789 178.390 176.600 0.001 0.000 1.050 112 K CA 1.314 57.602 56.287 0.001 0.000 0.935 112 K CB -0.104 32.396 32.500 0.001 0.000 0.715 112 K HN -0.027 nan 8.250 nan 0.000 0.439 113 V N 1.423 121.337 119.914 0.001 0.000 2.809 113 V HA -0.115 4.005 4.120 0.000 0.000 0.256 113 V C 2.176 178.270 176.094 0.001 0.000 1.080 113 V CA 1.753 64.053 62.300 0.001 0.000 1.102 113 V CB -0.381 31.443 31.823 0.001 0.000 0.705 113 V HN 0.362 nan 8.190 nan 0.000 0.475 114 E N -0.091 120.109 120.200 0.001 0.000 2.140 114 E HA -0.099 4.251 4.350 0.000 0.000 0.191 114 E C 2.259 178.859 176.600 0.001 0.000 0.973 114 E CA 0.508 56.909 56.400 0.001 0.000 0.829 114 E CB 0.059 29.759 29.700 0.001 0.000 0.781 114 E HN 0.635 nan 8.360 nan 0.000 0.466 115 E N 0.521 120.721 120.200 0.001 0.000 2.085 115 E HA -0.202 4.148 4.350 0.000 0.000 0.194 115 E C 2.113 178.713 176.600 0.000 0.000 0.994 115 E CA 0.851 57.252 56.400 0.000 0.000 0.801 115 E CB -0.008 29.692 29.700 0.001 0.000 0.743 115 E HN 0.279 nan 8.360 nan 0.000 0.453 116 L N 0.687 121.911 121.223 0.000 0.000 2.017 116 L HA -0.197 4.143 4.340 0.000 0.000 0.208 116 L C 2.282 179.153 176.870 0.000 0.000 1.073 116 L CA 1.332 56.172 54.840 0.000 0.000 0.745 116 L CB -0.413 41.646 42.059 0.000 0.000 0.894 116 L HN 0.138 nan 8.230 nan 0.000 0.432 117 E N -0.185 120.015 120.200 0.000 0.000 2.268 117 E HA -0.129 4.221 4.350 0.000 0.000 0.195 117 E C 2.093 178.693 176.600 0.000 0.000 0.995 117 E CA 0.743 57.144 56.400 0.000 0.000 0.836 117 E CB -0.075 29.625 29.700 0.000 0.000 0.763 117 E HN 0.541 nan 8.360 nan 0.000 0.491 118 G N 1.045 109.845 108.800 0.000 0.000 2.404 118 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 118 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 118 G C 1.191 176.092 174.900 0.000 0.000 1.189 118 G CA 0.173 45.273 45.100 0.000 0.000 0.796 118 G HN 0.171 nan 8.290 nan 0.000 0.532 119 E N -0.138 120.062 120.200 0.000 0.000 2.331 119 E HA -0.015 4.335 4.350 0.000 0.000 0.199 119 E C 2.170 178.770 176.600 0.000 0.000 1.008 119 E CA 0.209 56.610 56.400 0.000 0.000 0.843 119 E CB -0.020 29.680 29.700 0.000 0.000 0.761 119 E HN 0.447 nan 8.360 nan 0.000 0.507 120 I N 0.843 121.413 120.570 0.000 0.000 2.703 120 I HA -0.164 4.006 4.170 0.000 0.000 0.259 120 I C 2.513 178.631 176.117 0.000 0.000 1.151 120 I CA 1.073 62.373 61.300 0.000 0.000 1.470 120 I CB -0.087 37.914 38.000 0.000 0.000 1.112 120 I HN 0.183 nan 8.210 nan 0.000 0.437 121 T N -1.819 112.735 114.554 0.000 0.000 2.996 121 T HA -0.168 4.182 4.350 0.000 0.000 0.271 121 T C 1.670 176.370 174.700 0.000 0.000 1.126 121 T CA 1.435 63.535 62.100 0.000 0.000 1.103 121 T CB -1.147 67.721 68.868 0.000 0.000 0.870 121 T HN 0.460 nan 8.240 nan 0.000 0.528 122 T N 0.456 115.010 114.554 0.000 0.000 3.309 122 T HA 0.100 4.450 4.350 0.000 0.000 0.265 122 T C 1.479 176.179 174.700 0.000 0.000 1.194 122 T CA 0.340 62.441 62.100 0.000 0.000 1.037 122 T CB -1.120 67.748 68.868 0.000 0.000 0.917 122 T HN 0.522 nan 8.240 nan 0.000 0.558 123 L N 0.391 121.615 121.223 0.000 0.000 2.633 123 L HA 0.098 4.438 4.340 0.000 0.000 0.235 123 L C 2.157 179.027 176.870 0.000 0.000 1.163 123 L CA 0.454 55.294 54.840 0.000 0.000 0.859 123 L CB -0.553 41.507 42.059 0.000 0.000 0.973 123 L HN 0.309 nan 8.230 nan 0.000 0.451 124 N N -1.257 117.443 118.700 0.000 0.000 2.322 124 N HA -0.040 4.700 4.740 0.000 0.000 0.181 124 N C 1.872 177.382 175.510 0.000 0.000 1.088 124 N CA 0.946 53.997 53.050 0.000 0.000 0.885 124 N CB -0.085 38.402 38.487 0.000 0.000 1.013 124 N HN 0.548 nan 8.380 nan 0.000 0.472 125 H N 0.720 119.790 119.070 0.000 0.000 2.546 125 H HA 0.164 4.720 4.556 0.000 0.000 0.277 125 H C 1.918 177.246 175.328 0.000 0.000 1.004 125 H CA 1.445 57.493 56.048 0.000 0.000 1.231 125 H CB -0.562 29.200 29.762 0.000 0.000 1.382 125 H HN 0.361 nan 8.280 nan 0.000 0.580 126 K N 0.343 120.743 120.400 0.000 0.000 2.627 126 K HA 0.742 5.062 4.320 0.000 0.000 0.212 126 K C 1.374 177.974 176.600 0.000 0.000 1.041 126 K CA 0.840 57.127 56.287 0.000 0.000 1.205 126 K CB -2.102 30.398 32.500 0.000 0.000 0.936 126 K HN 2.064 nan 8.250 nan 0.000 0.489 127 L N 0.000 121.223 121.223 0.000 0.000 2.949 127 L HA 0.000 4.340 4.340 0.000 0.000 0.249 127 L CA 0.000 54.840 54.840 0.000 0.000 0.813 127 L CB 0.000 42.059 42.059 0.000 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502