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 2ak0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSNPVcHL EHSNLcGAGG AAG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 2 c N 2.215 120.770 118.600 -0.076 0.000 2.492 2 c HA 0.166 4.674 4.570 -0.104 0.000 0.279 2 c C 2.221 176.211 174.090 -0.167 0.000 1.335 2 c CA 1.059 57.315 56.329 -0.123 0.000 1.734 2 c CB -1.059 41.358 42.510 -0.155 0.000 2.027 2 c HN 0.147 8.343 8.230 -0.057 0.000 0.496 3 c N -0.896 117.604 118.600 -0.168 0.000 2.411 3 c HA -0.223 4.205 4.570 -0.237 0.000 0.279 3 c C 1.015 174.923 174.090 -0.303 0.000 1.288 3 c CA 1.758 57.935 56.329 -0.252 0.000 1.764 3 c CB -1.708 40.651 42.510 -0.253 0.000 1.974 3 c HN 0.020 8.176 8.230 -0.122 0.000 0.498 4 S N -1.677 113.913 115.700 -0.182 0.000 2.474 4 S HA -0.204 4.174 4.470 -0.152 0.000 0.235 4 S C 0.273 174.835 174.600 -0.063 0.000 0.997 4 S CA 1.550 59.676 58.200 -0.123 0.000 0.949 4 S CB -0.041 63.112 63.200 -0.078 0.000 0.766 4 S HN -0.555 7.553 8.310 -0.144 0.116 0.517 5 N N 3.953 122.615 118.700 -0.063 0.000 2.444 5 N HA 0.393 5.125 4.740 -0.014 0.000 0.271 5 N C -1.240 174.282 175.510 0.020 0.000 1.069 5 N CA -1.528 51.506 53.050 -0.026 0.000 0.965 5 N CB 0.534 38.992 38.487 -0.047 0.000 1.092 5 N HN -0.457 7.687 8.380 -0.097 0.178 0.476 6 P HA -0.222 4.268 4.420 0.117 0.000 0.216 6 P C 0.965 178.294 177.300 0.047 0.000 1.153 6 P CA 2.960 66.100 63.100 0.066 0.000 0.858 6 P CB 0.249 31.969 31.700 0.033 0.000 0.789 7 V N -1.337 118.587 119.914 0.016 0.000 2.295 7 V HA -0.372 3.754 4.120 0.011 0.000 0.246 7 V C 2.431 178.522 176.094 -0.006 0.000 1.049 7 V CA 3.751 66.054 62.300 0.005 0.000 1.024 7 V CB -0.982 30.837 31.823 -0.006 0.000 0.648 7 V HN -0.009 8.185 8.190 0.007 0.000 0.447 8 c N 0.967 119.533 118.600 -0.056 0.000 2.440 8 c HA -0.386 4.057 4.570 -0.211 0.000 0.278 8 c C 1.725 175.756 174.090 -0.099 0.000 1.295 8 c CA 2.821 59.032 56.329 -0.197 0.000 1.738 8 c CB -2.416 39.902 42.510 -0.319 0.000 1.987 8 c HN 0.136 8.335 8.230 -0.051 0.000 0.492 9 H N 1.124 120.133 119.070 -0.103 0.000 2.387 9 H HA -0.397 4.148 4.556 -0.019 0.000 0.299 9 H C 1.540 176.878 175.328 0.017 0.000 1.090 9 H CA 2.724 58.754 56.048 -0.030 0.000 1.332 9 H CB 0.368 30.117 29.762 -0.022 0.000 1.386 9 H HN 0.378 8.600 8.280 0.083 0.108 0.516 10 L N -2.047 119.227 121.223 0.084 0.000 1.994 10 L HA -0.385 3.924 4.340 -0.051 0.000 0.208 10 L C 1.736 178.648 176.870 0.070 0.000 1.071 10 L CA 3.190 58.041 54.840 0.017 0.000 0.745 10 L CB -0.137 41.926 42.059 0.007 0.000 0.892 10 L HN -0.067 8.204 8.230 0.088 0.011 0.431 11 E N -1.079 119.192 120.200 0.118 0.000 2.047 11 E HA -0.310 4.107 4.350 0.111 0.000 0.191 11 E C 1.931 178.685 176.600 0.257 0.000 0.987 11 E CA 2.321 58.829 56.400 0.180 0.000 0.799 11 E CB 0.059 29.903 29.700 0.239 0.000 0.752 11 E HN -0.642 7.776 8.360 0.097 0.000 0.449 12 H N -1.648 117.459 119.070 0.062 0.000 2.813 12 H HA 0.149 4.734 4.556 0.047 0.000 0.312 12 H C 0.465 175.859 175.328 0.111 0.000 1.228 12 H CA -1.826 54.264 56.048 0.070 0.000 1.154 12 H CB -1.054 28.745 29.762 0.061 0.000 1.418 12 H HN 0.438 8.817 8.280 0.360 0.117 0.525 13 S N 0.896 116.706 115.700 0.182 0.000 2.356 13 S HA -0.341 4.305 4.470 0.148 -0.087 0.223 13 S C 1.246 175.905 174.600 0.099 0.000 1.032 13 S CA 3.839 62.108 58.200 0.113 0.000 1.005 13 S CB 0.444 63.659 63.200 0.025 0.000 0.867 13 S HN -0.410 7.874 8.310 0.148 0.115 0.449 14 N N -0.427 118.313 118.700 0.067 0.000 2.416 14 N HA -0.124 4.642 4.740 0.042 0.000 0.177 14 N C 1.393 176.931 175.510 0.046 0.000 1.036 14 N CA 1.706 54.782 53.050 0.043 0.000 0.901 14 N CB -0.536 37.962 38.487 0.018 0.000 0.976 14 N HN 0.042 8.458 8.380 0.060 0.000 0.444 15 L N -1.801 119.458 121.223 0.059 0.000 2.068 15 L HA -0.046 4.305 4.340 0.017 0.000 0.204 15 L C 1.132 178.049 176.870 0.078 0.000 1.076 15 L CA 1.640 56.508 54.840 0.046 0.000 0.753 15 L CB -0.851 41.214 42.059 0.009 0.000 0.910 15 L HN -0.517 7.628 8.230 0.079 0.133 0.439 16 c N -5.959 112.718 118.600 0.129 0.000 2.518 16 c HA 0.058 4.731 4.570 0.057 -0.068 0.283 16 c C 0.373 174.531 174.090 0.113 0.000 1.351 16 c CA 0.556 56.943 56.329 0.096 0.000 1.745 16 c CB 0.880 43.420 42.510 0.049 0.000 2.107 16 c HN 0.117 8.344 8.230 0.183 0.113 0.502 17 G N -0.501 108.399 108.800 0.166 0.000 2.561 17 G HA2 -0.373 3.770 3.960 0.112 0.000 0.289 17 G HA3 -0.373 3.642 3.960 0.092 0.000 0.289 17 G C -2.037 172.991 174.900 0.213 0.000 1.169 17 G CA 1.508 46.692 45.100 0.140 0.000 0.980 17 G HN -0.111 8.191 8.290 0.186 0.100 0.550 18 A N 2.308 125.205 122.820 0.128 0.000 2.959 18 A HA 0.276 4.717 4.320 0.201 0.000 0.280 18 A C -1.095 176.530 177.584 0.069 0.000 0.953 18 A CA -0.113 51.998 52.037 0.123 0.000 1.047 18 A CB -0.391 18.657 19.000 0.081 0.000 1.147 18 A HN 0.294 8.495 8.150 0.085 0.000 0.489 19 G N -0.623 108.207 108.800 0.049 0.000 4.073 19 G HA2 -0.089 3.880 3.960 0.015 0.000 0.183 19 G HA3 -0.089 3.885 3.960 0.023 0.000 0.183 19 G C -0.870 174.034 174.900 0.006 0.000 0.873 19 G CA 1.240 46.353 45.100 0.021 0.000 0.937 19 G HN -0.524 7.801 8.290 0.058 0.000 0.344 20 G N 1.009 109.817 108.800 0.014 0.000 2.365 20 G HA2 -0.090 3.872 3.960 0.004 0.000 0.249 20 G HA3 -0.090 3.879 3.960 0.016 0.000 0.249 20 G C -0.379 174.514 174.900 -0.013 0.000 1.288 20 G CA -0.023 45.081 45.100 0.006 0.000 0.887 20 G HN -0.557 7.750 8.290 0.029 0.000 0.524 21 A N 1.950 124.760 122.820 -0.016 0.000 2.475 21 A HA -0.322 3.985 4.320 -0.022 0.000 0.295 21 A C 0.126 177.672 177.584 -0.063 0.000 1.457 21 A CA 0.610 52.630 52.037 -0.029 0.000 0.734 21 A CB -1.290 17.701 19.000 -0.016 0.000 1.118 21 A HN 0.227 8.372 8.150 -0.009 0.000 0.400 22 A N 0.542 123.329 122.820 -0.055 0.000 2.900 22 A HA -0.108 4.147 4.320 -0.108 0.000 0.246 22 A C -0.404 177.139 177.584 -0.068 0.000 1.725 22 A CA 0.266 52.261 52.037 -0.070 0.000 1.400 22 A CB -1.077 17.899 19.000 -0.040 0.000 0.973 22 A HN 0.516 8.645 8.150 -0.036 0.000 0.635 23 G N 0.000 108.751 108.800 -0.081 0.000 5.446 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.893 3.960 -0.047 0.038 0.244 23 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 23 G HN 0.000 8.132 8.290 -0.098 0.100 0.925