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 2o60_1_B DATA FIRST_RESID 4 DATA SEQUENCE AIGFKKLAEA VKFSAKLMGQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.047 52.037 0.017 0.000 0.836 4 A CB 0.000 19.008 19.000 0.013 0.000 0.831 5 I N 2.197 122.783 120.570 0.027 0.000 2.588 5 I HA 0.467 4.636 4.170 -0.001 0.000 0.283 5 I C 0.903 177.052 176.117 0.052 0.000 1.119 5 I CA 0.328 61.647 61.300 0.033 0.000 1.419 5 I CB 1.159 39.180 38.000 0.035 0.000 1.394 5 I HN 0.447 nan 8.210 nan 0.000 0.562 6 G N 5.059 113.890 108.800 0.053 0.000 2.562 6 G HA2 0.075 4.034 3.960 -0.001 0.000 0.275 6 G HA3 0.075 4.034 3.960 -0.001 0.000 0.275 6 G C 0.104 175.089 174.900 0.142 0.000 1.196 6 G CA -0.427 44.725 45.100 0.086 0.000 0.908 6 G HN 0.734 nan 8.290 nan 0.000 0.524 7 F N 0.518 120.469 119.950 0.001 0.000 2.113 7 F HA -0.031 4.496 4.527 -0.001 0.000 0.297 7 F C 2.530 178.333 175.800 0.004 0.000 1.103 7 F CA 1.903 59.906 58.000 0.003 0.000 1.248 7 F CB -0.167 38.835 39.000 0.003 0.000 0.999 7 F HN 0.545 nan 8.300 nan 0.000 0.475 8 K N 0.390 120.697 120.400 -0.155 0.000 2.032 8 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 8 K C 2.151 178.650 176.600 -0.169 0.000 1.048 8 K CA 1.674 57.817 56.287 -0.241 0.000 0.927 8 K CB -0.102 32.333 32.500 -0.110 0.000 0.712 8 K HN 0.038 nan 8.250 nan 0.000 0.441 9 K N 0.610 120.962 120.400 -0.079 0.000 2.097 9 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 9 K C 2.130 178.703 176.600 -0.046 0.000 1.050 9 K CA 0.793 57.045 56.287 -0.058 0.000 0.938 9 K CB -0.402 32.078 32.500 -0.033 0.000 0.718 9 K HN 0.185 nan 8.250 nan 0.000 0.442 10 L N 1.272 122.482 121.223 -0.021 0.000 2.017 10 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 10 L C 2.230 179.083 176.870 -0.029 0.000 1.073 10 L CA 1.959 56.808 54.840 0.016 0.000 0.745 10 L CB -0.897 41.225 42.059 0.104 0.000 0.894 10 L HN 0.143 nan 8.230 nan 0.000 0.432 11 A N -0.987 121.739 122.820 -0.157 0.000 1.940 11 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 11 A C 2.160 179.692 177.584 -0.086 0.000 1.176 11 A CA 1.848 53.782 52.037 -0.171 0.000 0.631 11 A CB -0.645 18.130 19.000 -0.376 0.000 0.814 11 A HN 0.615 nan 8.150 nan 0.000 0.446 12 E N -0.370 119.778 120.200 -0.087 0.000 2.110 12 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 12 E C 2.272 178.890 176.600 0.030 0.000 0.988 12 E CA 1.001 57.377 56.400 -0.039 0.000 0.804 12 E CB -0.270 29.390 29.700 -0.067 0.000 0.745 12 E HN 0.645 nan 8.360 nan 0.000 0.458 13 A N 0.698 123.540 122.820 0.036 0.000 1.969 13 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 13 A C 2.444 180.116 177.584 0.147 0.000 1.169 13 A CA 0.919 53.032 52.037 0.127 0.000 0.635 13 A CB -0.437 18.617 19.000 0.091 0.000 0.810 13 A HN 0.109 nan 8.150 nan 0.000 0.445 14 V N 0.350 120.311 119.914 0.077 0.000 2.295 14 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 14 V C 2.533 178.662 176.094 0.057 0.000 1.049 14 V CA 2.386 64.721 62.300 0.057 0.000 1.024 14 V CB -0.654 31.190 31.823 0.036 0.000 0.648 14 V HN 0.706 nan 8.190 nan 0.000 0.447 15 K N -0.452 119.984 120.400 0.060 0.000 2.057 15 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 15 K C 2.168 178.833 176.600 0.107 0.000 1.049 15 K CA 1.899 58.222 56.287 0.060 0.000 0.931 15 K CB -0.325 32.203 32.500 0.047 0.000 0.714 15 K HN 0.357 nan 8.250 nan 0.000 0.440 16 F N 1.661 121.601 119.950 -0.018 0.000 2.126 16 F HA -0.178 4.349 4.527 0.000 0.000 0.299 16 F C 2.105 177.900 175.800 -0.009 0.000 1.096 16 F CA 1.710 59.702 58.000 -0.013 0.000 1.255 16 F CB -0.583 38.409 39.000 -0.013 0.000 0.997 16 F HN -0.008 nan 8.300 nan 0.000 0.479 17 S N 0.416 116.077 115.700 -0.065 0.000 2.368 17 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 17 S C 2.339 176.851 174.600 -0.146 0.000 1.030 17 S CA 1.082 59.177 58.200 -0.175 0.000 0.999 17 S CB -0.875 62.298 63.200 -0.046 0.000 0.844 17 S HN 0.543 nan 8.310 nan 0.000 0.459 18 A N 1.993 124.771 122.820 -0.069 0.000 1.898 18 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 18 A C 2.058 179.600 177.584 -0.070 0.000 1.181 18 A CA 1.169 53.174 52.037 -0.053 0.000 0.620 18 A CB -0.324 18.665 19.000 -0.018 0.000 0.819 18 A HN 0.248 nan 8.150 nan 0.000 0.442 19 K N -0.020 120.337 120.400 -0.071 0.000 2.097 19 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 19 K C 1.803 178.329 176.600 -0.123 0.000 1.049 19 K CA 0.914 57.162 56.287 -0.065 0.000 0.933 19 K CB -0.646 31.849 32.500 -0.008 0.000 0.717 19 K HN 0.546 nan 8.250 nan 0.000 0.442 20 L N 0.447 121.525 121.223 -0.242 0.000 2.191 20 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 20 L C 2.014 178.796 176.870 -0.146 0.000 1.103 20 L CA 0.718 55.405 54.840 -0.255 0.000 0.769 20 L CB -0.289 41.525 42.059 -0.409 0.000 0.908 20 L HN 0.127 nan 8.230 nan 0.000 0.438 21 M N -0.711 118.819 119.600 -0.116 0.000 2.561 21 M HA 0.180 4.660 4.480 -0.001 0.000 0.238 21 M C 1.394 177.663 176.300 -0.052 0.000 1.131 21 M CA 0.637 55.893 55.300 -0.074 0.000 1.046 21 M CB -0.716 31.846 32.600 -0.062 0.000 1.532 21 M HN 0.344 nan 8.290 nan 0.000 0.497 22 G N 2.125 110.893 108.800 -0.052 0.000 2.160 22 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.244 22 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.244 22 G C -0.062 174.822 174.900 -0.027 0.000 1.022 22 G CA 0.579 45.658 45.100 -0.034 0.000 0.741 22 G HN 0.578 nan 8.290 nan 0.000 0.508 23 Q N 0.000 119.782 119.800 -0.030 0.000 0.000 23 Q HA 0.000 4.340 4.340 -0.001 0.000 0.000 23 Q CA 0.000 55.791 55.803 -0.020 0.000 0.000 23 Q CB 0.000 28.727 28.738 -0.019 0.000 0.000 23 Q HN 0.000 nan 8.270 nan 0.000 0.000