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 2w85_1_B DATA FIRST_RESID 101 DATA SEQUENCE SQEKFFQELF DS 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 101 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 101 S C 0.000 174.599 174.600 -0.001 0.000 1.055 101 S CA 0.000 58.204 58.200 0.007 0.000 1.107 101 S CB 0.000 63.219 63.200 0.032 0.000 0.593 102 Q N 4.232 124.009 119.800 -0.037 0.000 2.172 102 Q HA -0.225 3.989 4.340 -0.210 0.000 0.200 102 Q C 1.235 177.188 176.000 -0.078 0.000 0.964 102 Q CA 2.653 58.379 55.803 -0.130 0.000 0.855 102 Q CB 0.113 28.776 28.738 -0.126 0.000 0.918 102 Q HN 0.711 8.969 8.270 -0.021 0.000 0.444 103 E N -0.439 119.836 120.200 0.124 0.000 2.051 103 E HA -0.271 4.429 4.350 0.582 0.000 0.192 103 E C 1.937 178.671 176.600 0.222 0.000 0.991 103 E CA 2.963 59.533 56.400 0.283 0.000 0.799 103 E CB -0.897 28.916 29.700 0.187 0.000 0.748 103 E HN 0.303 8.722 8.360 0.098 0.000 0.449 104 K N -1.122 119.353 120.400 0.125 0.000 2.211 104 K HA -0.187 4.393 4.320 0.106 -0.197 0.203 104 K C 1.776 178.430 176.600 0.091 0.000 1.050 104 K CA 2.426 58.774 56.287 0.102 0.000 0.945 104 K CB -0.447 32.099 32.500 0.075 0.000 0.732 104 K HN -0.149 8.161 8.250 0.099 0.000 0.451 105 F N -0.345 119.529 119.950 -0.128 0.000 2.216 105 F HA -0.346 4.114 4.527 -0.112 0.000 0.300 105 F C 1.189 176.885 175.800 -0.174 0.000 1.085 105 F CA 3.217 61.091 58.000 -0.210 0.000 1.326 105 F CB 0.023 38.799 39.000 -0.374 0.000 1.027 105 F HN -0.554 7.680 8.300 0.117 0.136 0.497 106 F N -3.798 116.216 119.950 0.107 0.000 2.367 106 F HA -0.251 4.265 4.527 -0.018 0.000 0.298 106 F C 1.164 176.963 175.800 -0.002 0.000 1.094 106 F CA 2.524 60.535 58.000 0.019 0.000 1.409 106 F CB -0.102 38.918 39.000 0.034 0.000 1.064 106 F HN -0.753 7.414 8.300 -0.013 0.125 0.528 107 Q N -1.887 118.017 119.800 0.174 0.000 2.141 107 Q HA -0.159 4.264 4.340 0.138 0.000 0.194 107 Q C 1.778 177.828 176.000 0.083 0.000 0.975 107 Q CA 2.274 58.152 55.803 0.126 0.000 0.834 107 Q CB 0.280 29.082 28.738 0.107 0.000 0.916 107 Q HN -0.789 7.402 8.270 0.157 0.173 0.484 108 E N 0.020 120.240 120.200 0.033 0.000 2.051 108 E HA -0.306 4.055 4.350 0.017 0.000 0.192 108 E C 2.060 178.637 176.600 -0.038 0.000 0.991 108 E CA 2.897 59.298 56.400 0.001 0.000 0.799 108 E CB -0.285 29.413 29.700 -0.005 0.000 0.748 108 E HN 0.294 8.566 8.360 0.036 0.109 0.449 109 L N -1.848 119.304 121.223 -0.118 0.000 2.141 109 L HA -0.144 4.098 4.340 -0.164 0.000 0.209 109 L C 1.407 178.229 176.870 -0.080 0.000 1.094 109 L CA 2.596 57.324 54.840 -0.188 0.000 0.763 109 L CB 0.095 41.861 42.059 -0.489 0.000 0.908 109 L HN -0.622 7.514 8.230 -0.157 0.000 0.437 110 F N -2.563 117.318 119.950 -0.116 0.000 2.698 110 F HA -0.039 4.448 4.527 -0.067 0.000 0.295 110 F C 1.149 176.926 175.800 -0.038 0.000 1.124 110 F CA 1.223 59.186 58.000 -0.061 0.000 1.426 110 F CB 0.850 39.837 39.000 -0.023 0.000 1.120 110 F HN -0.827 7.532 8.300 0.138 0.024 0.583 111 D N 0.027 120.482 120.400 0.091 0.000 2.123 111 D HA -0.227 4.468 4.640 0.091 0.000 0.196 111 D C 0.229 176.504 176.300 -0.041 0.000 0.992 111 D CA 2.096 56.122 54.000 0.043 0.000 0.833 111 D CB 0.862 41.683 40.800 0.034 0.000 0.954 111 D HN -0.165 8.124 8.370 0.095 0.138 0.455 112 S N 0.000 115.652 115.700 -0.080 0.000 2.498 112 S HA 0.000 4.399 4.470 -0.118 0.000 0.327 112 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 112 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 112 S HN 0.000 8.268 8.310 -0.070 0.000 0.517