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 1izb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 I N 1.208 121.749 120.570 -0.048 0.000 2.118 2 I HA -0.146 4.020 4.170 -0.006 0.000 0.241 2 I C 2.964 178.968 176.117 -0.188 0.000 1.070 2 I CA 2.052 63.236 61.300 -0.193 0.000 1.327 2 I CB -0.291 37.262 38.000 -0.745 0.000 1.034 2 I HN 0.226 nan 8.210 nan 0.000 0.405 3 V N 0.514 120.310 119.914 -0.195 0.000 2.282 3 V HA -0.332 3.784 4.120 -0.006 0.000 0.249 3 V C 2.450 178.497 176.094 -0.079 0.000 1.057 3 V CA 2.268 64.487 62.300 -0.134 0.000 1.032 3 V CB -0.960 30.797 31.823 -0.110 0.000 0.645 3 V HN 0.434 nan 8.190 nan 0.000 0.447 4 E N -0.059 120.107 120.200 -0.057 0.000 2.031 4 E HA -0.247 4.099 4.350 -0.006 0.000 0.193 4 E C 2.232 178.817 176.600 -0.025 0.000 0.994 4 E CA 1.576 57.956 56.400 -0.033 0.000 0.800 4 E CB -0.457 29.230 29.700 -0.022 0.000 0.752 4 E HN 0.664 nan 8.360 nan 0.000 0.447 5 Q N 0.119 119.905 119.800 -0.023 0.000 2.045 5 Q HA -0.221 4.115 4.340 -0.006 0.000 0.206 5 Q C 2.139 178.132 176.000 -0.012 0.000 0.991 5 Q CA 2.119 57.916 55.803 -0.010 0.000 0.851 5 Q CB -0.310 28.429 28.738 0.002 0.000 0.911 5 Q HN 0.385 nan 8.270 nan 0.000 0.418 6 c N -0.241 118.345 118.600 -0.024 0.000 2.403 6 c HA -0.177 4.390 4.570 -0.006 0.000 0.277 6 c C 3.006 177.084 174.090 -0.019 0.000 1.248 6 c CA 0.741 57.057 56.329 -0.021 0.000 1.762 6 c CB -1.270 41.218 42.510 -0.038 0.000 2.014 6 c HN 0.745 nan 8.230 nan 0.000 0.486 7 C N 0.861 120.148 119.300 -0.023 0.000 2.564 7 C HA -0.029 4.427 4.460 -0.006 0.000 0.281 7 C C 3.177 178.160 174.990 -0.012 0.000 1.314 7 C CA 1.827 60.834 59.018 -0.018 0.000 1.706 7 C CB -1.328 26.398 27.740 -0.023 0.000 2.109 7 C HN 0.748 nan 8.230 nan 0.000 0.502 8 T N -2.136 112.412 114.554 -0.011 0.000 2.896 8 T HA 0.017 4.363 4.350 -0.006 0.000 0.263 8 T C 1.558 176.256 174.700 -0.003 0.000 1.050 8 T CA 1.864 63.960 62.100 -0.006 0.000 1.140 8 T CB -0.260 68.605 68.868 -0.005 0.000 0.877 8 T HN 0.445 nan 8.240 nan 0.000 0.457 9 S N 0.567 116.266 115.700 -0.002 0.000 3.976 9 S HA 0.731 5.197 4.470 -0.006 0.000 0.189 9 S C -0.197 174.405 174.600 0.003 0.000 0.917 9 S CA -0.178 58.023 58.200 0.003 0.000 1.552 9 S CB 0.086 63.289 63.200 0.006 0.000 0.676 9 S HN 0.656 nan 8.310 nan 0.000 0.738 10 I N -0.282 120.292 120.570 0.007 0.000 3.102 10 I HA 0.773 4.939 4.170 -0.006 0.000 0.310 10 I C -1.097 175.030 176.117 0.017 0.000 1.246 10 I CA -1.150 60.156 61.300 0.011 0.000 0.979 10 I CB 1.861 39.870 38.000 0.014 0.000 1.267 10 I HN 0.714 nan 8.210 nan 0.000 0.451 11 c N 1.125 119.738 118.600 0.022 0.000 3.239 11 c HA 0.914 5.480 4.570 -0.006 0.000 0.317 11 c C -0.177 173.941 174.090 0.047 0.000 1.310 11 c CA -0.108 56.242 56.329 0.035 0.000 1.371 11 c CB 1.101 43.627 42.510 0.026 0.000 1.714 11 c HN 1.206 nan 8.230 nan 0.000 0.473 12 S N 1.345 117.090 115.700 0.075 0.000 2.638 12 S HA 0.652 5.118 4.470 -0.006 0.000 0.298 12 S C 0.468 175.121 174.600 0.087 0.000 1.111 12 S CA -0.610 57.654 58.200 0.106 0.000 1.027 12 S CB 1.267 64.575 63.200 0.180 0.000 1.064 12 S HN 0.877 nan 8.310 nan 0.000 0.525 13 L N 1.143 122.386 121.223 0.033 0.000 2.131 13 L HA 0.027 4.363 4.340 -0.006 0.000 0.210 13 L C 1.964 178.748 176.870 -0.143 0.000 1.092 13 L CA 1.731 56.507 54.840 -0.108 0.000 0.759 13 L CB -1.601 40.332 42.059 -0.211 0.000 0.903 13 L HN 0.830 nan 8.230 nan 0.000 0.435 14 Y N -0.718 119.601 120.300 0.032 0.000 2.293 14 Y HA -0.190 4.358 4.550 -0.003 0.000 0.291 14 Y C 2.605 178.532 175.900 0.046 0.000 1.137 14 Y CA 0.941 59.059 58.100 0.031 0.000 1.202 14 Y CB -0.452 38.020 38.460 0.020 0.000 0.990 14 Y HN 0.284 nan 8.280 nan 0.000 0.537 15 Q N -0.744 119.172 119.800 0.194 0.000 2.079 15 Q HA -0.153 4.183 4.340 -0.006 0.000 0.200 15 Q C 2.044 178.182 176.000 0.230 0.000 0.974 15 Q CA 1.036 56.944 55.803 0.175 0.000 0.840 15 Q CB -0.272 28.559 28.738 0.154 0.000 0.898 15 Q HN 0.342 nan 8.270 nan 0.000 0.430 16 L N 1.224 122.557 121.223 0.184 0.000 2.046 16 L HA -0.170 4.166 4.340 -0.006 0.000 0.208 16 L C 2.005 178.999 176.870 0.206 0.000 1.077 16 L CA 1.707 56.668 54.840 0.201 0.000 0.747 16 L CB -0.560 41.539 42.059 0.067 0.000 0.896 16 L HN 0.219 nan 8.230 nan 0.000 0.432 17 E N -0.753 119.503 120.200 0.093 0.000 2.331 17 E HA -0.220 4.126 4.350 -0.006 0.000 0.199 17 E C 1.551 178.163 176.600 0.021 0.000 1.008 17 E CA 0.588 57.015 56.400 0.045 0.000 0.843 17 E CB 0.091 29.801 29.700 0.016 0.000 0.761 17 E HN 0.525 nan 8.360 nan 0.000 0.507 18 N N -0.351 118.343 118.700 -0.010 0.000 2.309 18 N HA -0.140 4.597 4.740 -0.006 0.000 0.182 18 N C 0.791 176.033 175.510 -0.447 0.000 1.018 18 N CA 0.926 53.833 53.050 -0.239 0.000 0.876 18 N CB -0.101 38.179 38.487 -0.345 0.000 0.972 18 N HN 0.345 nan 8.380 nan 0.000 0.434 19 Y N 0.259 120.561 120.300 0.003 0.000 2.490 19 Y HA 0.159 4.707 4.550 -0.004 0.000 0.281 19 Y C 1.074 176.973 175.900 -0.002 0.000 1.174 19 Y CA -0.581 57.520 58.100 0.000 0.000 1.295 19 Y CB -0.139 38.320 38.460 -0.001 0.000 1.062 19 Y HN -0.096 nan 8.280 nan 0.000 0.522 20 C N 1.482 120.819 119.300 0.061 0.000 2.657 20 C HA 0.077 4.533 4.460 -0.006 0.000 0.404 20 C C 1.119 176.114 174.990 0.008 0.000 1.291 20 C CA -0.981 58.059 59.018 0.037 0.000 2.218 20 C CB -0.183 27.568 27.740 0.019 0.000 2.687 20 C HN 0.408 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.708 118.700 0.014 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.053 53.050 0.005 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667