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 1btq_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLAAVIFIYF AALSPAITFG 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 2 V HA 0.000 4.133 4.120 0.021 0.000 0.244 2 V C 0.000 176.116 176.094 0.036 0.000 1.182 2 V CA 0.000 62.314 62.300 0.023 0.000 1.235 2 V CB 0.000 31.835 31.823 0.019 0.000 1.184 3 L N 1.398 122.641 121.223 0.034 0.000 2.093 3 L HA -0.176 4.188 4.340 0.040 0.000 0.208 3 L C 1.499 178.407 176.870 0.063 0.000 1.085 3 L CA 2.477 57.341 54.840 0.040 0.000 0.755 3 L CB -0.745 41.329 42.059 0.026 0.000 0.904 3 L HN -0.161 8.084 8.230 0.026 0.000 0.435 4 A N -0.755 122.105 122.820 0.066 0.000 1.865 4 A HA -0.309 4.082 4.320 0.117 0.000 0.217 4 A C 1.843 179.519 177.584 0.154 0.000 1.191 4 A CA 2.939 55.038 52.037 0.105 0.000 0.623 4 A CB -1.050 17.996 19.000 0.077 0.000 0.826 4 A HN 0.112 8.291 8.150 0.048 0.000 0.444 5 A N -1.322 121.560 122.820 0.103 0.000 1.873 5 A HA -0.237 4.146 4.320 0.105 0.000 0.218 5 A C 2.470 180.164 177.584 0.183 0.000 1.193 5 A CA 2.869 54.974 52.037 0.114 0.000 0.629 5 A CB -0.837 18.195 19.000 0.053 0.000 0.826 5 A HN 0.003 8.192 8.150 0.064 0.000 0.447 6 V N -1.262 118.739 119.914 0.145 0.000 2.380 6 V HA -0.467 3.755 4.120 0.171 0.000 0.251 6 V C 2.177 178.407 176.094 0.227 0.000 1.063 6 V CA 3.739 66.138 62.300 0.166 0.000 1.055 6 V CB -0.746 31.146 31.823 0.116 0.000 0.657 6 V HN -0.692 7.563 8.190 0.108 0.000 0.455 7 I N -0.917 119.775 120.570 0.203 0.000 2.439 7 I HA -0.414 3.865 4.170 0.181 0.000 0.251 7 I C 1.968 178.267 176.117 0.304 0.000 1.139 7 I CA 1.999 63.430 61.300 0.218 0.000 1.438 7 I CB -1.326 36.771 38.000 0.161 0.000 1.085 7 I HN -0.649 7.561 8.210 0.172 0.104 0.427 8 F N 1.013 121.061 119.950 0.163 0.000 2.186 8 F HA -0.381 4.241 4.527 0.159 0.000 0.299 8 F C 2.218 178.125 175.800 0.177 0.000 1.090 8 F CA 5.118 63.208 58.000 0.150 0.000 1.307 8 F CB 0.281 39.330 39.000 0.081 0.000 1.019 8 F HN -0.584 7.857 8.300 0.431 0.118 0.489 9 I N -1.623 119.149 120.570 0.337 0.000 2.617 9 I HA -0.534 3.760 4.170 0.205 0.000 0.256 9 I C 1.259 177.475 176.117 0.165 0.000 1.167 9 I CA 3.570 65.001 61.300 0.218 0.000 1.469 9 I CB -0.335 37.767 38.000 0.169 0.000 1.098 9 I HN -0.337 8.078 8.210 0.342 0.000 0.436 10 Y N 0.641 120.995 120.300 0.090 0.000 2.181 10 Y HA -0.485 4.061 4.550 -0.005 0.000 0.288 10 Y C 1.807 177.685 175.900 -0.037 0.000 1.146 10 Y CA 4.710 62.818 58.100 0.013 0.000 1.164 10 Y CB 0.176 38.635 38.460 -0.001 0.000 0.982 10 Y HN -0.551 7.842 8.280 0.381 0.116 0.515 11 F N -1.618 118.385 119.950 0.089 0.000 2.259 11 F HA -0.434 4.106 4.527 0.021 0.000 0.298 11 F C 1.379 177.152 175.800 -0.045 0.000 1.088 11 F CA 3.579 61.570 58.000 -0.015 0.000 1.358 11 F CB 0.034 38.954 39.000 -0.133 0.000 1.040 11 F HN -0.527 8.001 8.300 0.380 0.000 0.505 12 A N -1.545 121.366 122.820 0.152 0.000 1.940 12 A HA -0.349 4.029 4.320 0.098 0.000 0.219 12 A C 1.697 179.294 177.584 0.023 0.000 1.176 12 A CA 2.665 54.756 52.037 0.090 0.000 0.631 12 A CB -1.012 18.050 19.000 0.103 0.000 0.814 12 A HN -0.556 7.614 8.150 0.173 0.085 0.446 13 A N -2.124 120.672 122.820 -0.040 0.000 1.929 13 A HA -0.094 4.186 4.320 -0.067 0.000 0.216 13 A C 1.747 179.266 177.584 -0.108 0.000 1.176 13 A CA 2.258 54.235 52.037 -0.100 0.000 0.628 13 A CB 0.025 18.906 19.000 -0.199 0.000 0.816 13 A HN -0.527 7.588 8.150 -0.044 0.009 0.444 14 L N -3.357 117.786 121.223 -0.132 0.000 2.599 14 L HA -0.128 4.136 4.340 -0.127 0.000 0.230 14 L C 1.684 178.524 176.870 -0.051 0.000 1.141 14 L CA 1.039 55.797 54.840 -0.136 0.000 0.877 14 L CB -0.322 41.585 42.059 -0.253 0.000 1.009 14 L HN -0.473 7.591 8.230 -0.143 0.080 0.447 15 S N 1.054 116.762 115.700 0.012 0.000 2.343 15 S HA -0.162 4.377 4.470 0.114 0.000 0.219 15 S C -0.788 173.831 174.600 0.033 0.000 1.033 15 S CA 5.696 63.935 58.200 0.065 0.000 1.014 15 S CB -1.664 61.580 63.200 0.074 0.000 0.915 15 S HN -0.273 7.855 8.310 0.008 0.187 0.435 16 P HA 0.053 4.478 4.420 0.008 0.000 0.224 16 P C -0.429 176.857 177.300 -0.023 0.000 1.157 16 P CA 0.929 64.027 63.100 -0.003 0.000 0.799 16 P CB -0.111 31.582 31.700 -0.011 0.000 0.809 17 A N -2.726 120.073 122.820 -0.036 0.000 2.014 17 A HA -0.122 4.162 4.320 -0.059 0.000 0.218 17 A C 1.172 178.732 177.584 -0.039 0.000 1.163 17 A CA 1.801 53.806 52.037 -0.052 0.000 0.652 17 A CB -0.166 18.792 19.000 -0.070 0.000 0.808 17 A HN -0.585 7.427 8.150 -0.037 0.116 0.449 18 I N -4.798 115.765 120.570 -0.012 0.000 3.462 18 I HA -0.005 4.175 4.170 0.016 0.000 0.290 18 I C 0.391 176.547 176.117 0.066 0.000 1.236 18 I CA 0.272 61.587 61.300 0.024 0.000 1.418 18 I CB 0.532 38.554 38.000 0.036 0.000 1.102 18 I HN -0.593 7.586 8.210 -0.008 0.026 0.441 19 T N 2.819 117.405 114.554 0.052 0.000 2.906 19 T HA -0.145 4.278 4.350 0.122 0.000 0.320 19 T C -0.441 174.317 174.700 0.097 0.000 1.088 19 T CA 1.737 63.890 62.100 0.087 0.000 1.120 19 T CB 0.474 69.374 68.868 0.054 0.000 1.000 19 T HN -0.645 7.516 8.240 0.029 0.096 0.550 20 F N 3.481 123.434 119.950 0.005 0.000 2.798 20 F HA 0.117 4.644 4.527 0.001 0.000 0.291 20 F C -0.258 175.543 175.800 0.002 0.000 1.174 20 F CA 0.271 58.272 58.000 0.003 0.000 1.392 20 F CB -0.131 38.871 39.000 0.004 0.000 0.966 20 F HN -0.030 8.434 8.300 0.273 0.000 0.509 21 G N 0.000 108.825 108.800 0.041 0.000 0.000 21 G HA2 0.000 nan 3.960 nan 0.000 0.000 21 G HA3 0.000 3.992 3.960 0.053 0.000 0.000 21 G CA 0.000 45.115 45.100 0.025 0.000 0.000 21 G HN 0.000 8.207 8.290 0.024 0.097 0.000