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 1qfa_1_A DATA FIRST_RESID 24 DATA SEQUENCE LRHYLNLLTR QRY 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 24 L HA 0.000 4.446 4.340 0.177 0.000 0.249 24 L C 0.000 176.941 176.870 0.119 0.000 1.165 24 L CA 0.000 54.917 54.840 0.128 0.000 0.813 24 L CB 0.000 42.114 42.059 0.092 0.000 0.961 25 R N 0.655 121.207 120.500 0.087 0.000 2.075 25 R HA -0.125 4.213 4.340 -0.003 0.000 0.232 25 R C 1.523 177.866 176.300 0.071 0.000 1.126 25 R CA 2.834 58.959 56.100 0.041 0.000 0.963 25 R CB -1.155 29.162 30.300 0.030 0.000 0.858 25 R HN 0.313 8.635 8.270 0.086 0.000 0.435 26 H N -1.941 117.161 119.070 0.054 0.000 2.501 26 H HA -0.260 4.326 4.556 0.051 0.000 0.296 26 H C 0.425 175.840 175.328 0.145 0.000 1.115 26 H CA 2.952 59.045 56.048 0.075 0.000 1.242 26 H CB 0.106 29.907 29.762 0.066 0.000 1.363 26 H HN 0.059 8.470 8.280 0.222 0.001 0.537 27 Y N -3.553 116.772 120.300 0.042 0.000 2.526 27 Y HA 0.010 4.548 4.550 -0.020 0.000 0.265 27 Y C -0.532 175.362 175.900 -0.011 0.000 1.092 27 Y CA 0.157 58.266 58.100 0.014 0.000 1.277 27 Y CB 1.500 39.996 38.460 0.061 0.000 1.228 27 Y HN -0.559 7.670 8.280 0.256 0.205 0.507 28 L N -1.216 119.898 121.223 -0.182 0.000 2.253 28 L HA 0.054 4.132 4.340 -0.437 0.000 0.205 28 L C 1.178 177.933 176.870 -0.192 0.000 1.078 28 L CA 1.571 56.247 54.840 -0.273 0.000 0.805 28 L CB 1.097 43.054 42.059 -0.171 0.000 0.963 28 L HN 0.313 8.327 8.230 -0.026 0.201 0.459 29 N N -0.074 118.552 118.700 -0.123 0.000 2.207 29 N HA -0.198 4.460 4.740 -0.137 0.000 0.182 29 N C 1.896 177.344 175.510 -0.103 0.000 1.020 29 N CA 3.228 56.212 53.050 -0.110 0.000 0.858 29 N CB 0.303 38.747 38.487 -0.071 0.000 0.991 29 N HN -0.031 8.173 8.380 -0.083 0.127 0.427 30 L N 0.142 121.302 121.223 -0.105 0.000 2.191 30 L HA -0.239 4.043 4.340 -0.097 0.000 0.212 30 L C 1.295 178.131 176.870 -0.058 0.000 1.103 30 L CA 3.165 57.947 54.840 -0.098 0.000 0.769 30 L CB -0.003 41.973 42.059 -0.139 0.000 0.908 30 L HN -0.234 7.937 8.230 -0.098 0.000 0.438 31 L N -4.142 117.027 121.223 -0.090 0.000 2.217 31 L HA -0.200 4.126 4.340 -0.024 0.000 0.211 31 L C 2.200 179.067 176.870 -0.005 0.000 1.107 31 L CA 3.010 57.807 54.840 -0.073 0.000 0.783 31 L CB -1.699 40.244 42.059 -0.194 0.000 0.919 31 L HN -0.515 7.576 8.230 -0.132 0.059 0.442 32 T N 0.105 114.619 114.554 -0.067 0.000 2.937 32 T HA -0.208 4.208 4.350 0.110 0.000 0.260 32 T C 2.116 176.846 174.700 0.051 0.000 1.051 32 T CA 3.629 65.699 62.100 -0.050 0.000 1.141 32 T CB -0.252 68.448 68.868 -0.280 0.000 0.879 32 T HN -0.489 7.521 8.240 -0.114 0.161 0.459 33 R N 0.109 120.607 120.500 -0.004 0.000 2.193 33 R HA -0.181 4.169 4.340 0.017 0.000 0.229 33 R C 1.712 178.028 176.300 0.026 0.000 1.110 33 R CA 2.440 58.544 56.100 0.007 0.000 0.988 33 R CB -0.331 29.956 30.300 -0.022 0.000 0.871 33 R HN 0.257 8.326 8.270 -0.041 0.177 0.458 34 Q N -3.407 116.413 119.800 0.033 0.000 2.394 34 Q HA 0.039 4.395 4.340 0.026 0.000 0.218 34 Q C 1.371 177.402 176.000 0.051 0.000 0.907 34 Q CA 1.037 56.861 55.803 0.035 0.000 0.919 34 Q CB 0.460 29.213 28.738 0.026 0.000 1.051 34 Q HN -0.112 8.028 8.270 0.026 0.145 0.538 35 R N -2.066 118.492 120.500 0.097 0.000 2.195 35 R HA 0.106 4.459 4.340 0.021 0.000 0.197 35 R C -0.301 176.034 176.300 0.058 0.000 0.990 35 R CA 0.394 56.544 56.100 0.084 0.000 1.048 35 R CB 1.641 32.016 30.300 0.125 0.000 0.997 35 R HN -0.026 8.196 8.270 0.121 0.121 0.502 36 Y N 0.000 120.283 120.300 -0.028 0.000 0.000 36 Y HA 0.000 4.537 4.550 -0.021 0.000 0.000 36 Y CA 0.000 58.086 58.100 -0.024 0.000 0.000 36 Y CB 0.000 38.443 38.460 -0.028 0.000 0.000 36 Y HN 0.000 8.405 8.280 0.424 0.129 0.000