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 1sn9_1_A DATA FIRST_RESID 101 DATA SEQUENCE YRIXSYDFXD ELAKLLRQAX G 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 101 Y C 0.000 176.024 175.900 0.207 0.000 1.272 101 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 101 Y CB 0.000 38.591 38.460 0.218 0.000 1.050 102 R N 0.989 121.617 120.500 0.213 0.000 2.582 102 R HA 0.705 5.049 4.340 0.007 0.000 0.271 102 R C -0.235 176.176 176.300 0.186 0.000 1.078 102 R CA -0.220 56.004 56.100 0.206 0.000 1.127 102 R CB 1.297 31.664 30.300 0.111 0.000 1.038 102 R HN 0.267 nan 8.270 nan 0.000 0.500 106 Y N 4.068 124.400 120.300 0.053 0.000 2.335 106 Y HA 0.448 5.002 4.550 0.006 0.000 0.331 106 Y C -0.317 175.651 175.900 0.113 0.000 1.094 106 Y CA -0.182 57.965 58.100 0.079 0.000 1.253 106 Y CB 0.710 39.222 38.460 0.087 0.000 1.203 106 Y HN 0.371 nan 8.280 nan 0.000 0.508 107 D N 5.985 126.172 120.400 -0.355 0.000 2.558 107 D HA 0.093 4.737 4.640 0.007 0.000 0.221 107 D C -0.161 176.099 176.300 -0.066 0.000 1.143 107 D CA -0.178 53.737 54.000 -0.142 0.000 1.010 107 D CB -0.569 40.137 40.800 -0.157 0.000 1.068 107 D HN 0.387 nan 8.370 nan 0.000 0.511 111 E N 0.756 120.876 120.200 -0.134 0.000 2.106 111 E HA -0.071 4.284 4.350 0.007 0.000 0.192 111 E C 1.933 178.448 176.600 -0.142 0.000 0.984 111 E CA 0.498 56.828 56.400 -0.115 0.000 0.806 111 E CB 0.063 29.725 29.700 -0.064 0.000 0.750 111 E HN 0.264 nan 8.360 nan 0.000 0.458 112 L N 0.667 121.731 121.223 -0.266 0.000 2.093 112 L HA -0.029 4.315 4.340 0.007 0.000 0.208 112 L C 2.228 179.014 176.870 -0.139 0.000 1.085 112 L CA 1.462 56.148 54.840 -0.257 0.000 0.755 112 L CB -1.290 40.519 42.059 -0.416 0.000 0.904 112 L HN -0.013 nan 8.230 nan 0.000 0.435 113 A N -0.257 122.498 122.820 -0.107 0.000 1.908 113 A HA -0.250 4.074 4.320 0.007 0.000 0.218 113 A C 2.316 179.870 177.584 -0.050 0.000 1.181 113 A CA 1.810 53.811 52.037 -0.060 0.000 0.627 113 A CB -0.340 18.637 19.000 -0.039 0.000 0.818 113 A HN 0.403 nan 8.150 nan 0.000 0.445 114 K N -0.878 119.489 120.400 -0.055 0.000 2.057 114 K HA -0.068 4.256 4.320 0.007 0.000 0.206 114 K C 1.928 178.508 176.600 -0.034 0.000 1.050 114 K CA 1.275 57.538 56.287 -0.040 0.000 0.935 114 K CB -0.355 32.121 32.500 -0.041 0.000 0.715 114 K HN 0.430 nan 8.250 nan 0.000 0.439 115 L N 1.433 122.631 121.223 -0.041 0.000 2.046 115 L HA -0.157 4.187 4.340 0.007 0.000 0.208 115 L C 1.809 178.662 176.870 -0.027 0.000 1.077 115 L CA 1.573 56.395 54.840 -0.030 0.000 0.747 115 L CB -0.353 41.686 42.059 -0.034 0.000 0.896 115 L HN 0.112 nan 8.230 nan 0.000 0.432 116 L N -0.576 120.626 121.223 -0.036 0.000 2.042 116 L HA -0.227 4.117 4.340 0.007 0.000 0.210 116 L C 2.874 179.733 176.870 -0.019 0.000 1.076 116 L CA 1.782 56.606 54.840 -0.027 0.000 0.749 116 L CB -0.614 41.426 42.059 -0.030 0.000 0.893 116 L HN 0.335 nan 8.230 nan 0.000 0.432 117 R N -0.057 120.430 120.500 -0.020 0.000 2.073 117 R HA -0.178 4.166 4.340 0.007 0.000 0.234 117 R C 2.348 178.641 176.300 -0.012 0.000 1.134 117 R CA 1.567 57.658 56.100 -0.015 0.000 0.952 117 R CB -0.091 30.200 30.300 -0.016 0.000 0.850 117 R HN 0.457 nan 8.270 nan 0.000 0.433 118 Q N 0.129 119.921 119.800 -0.013 0.000 2.079 118 Q HA -0.015 4.329 4.340 0.007 0.000 0.200 118 Q C 1.065 177.061 176.000 -0.007 0.000 0.974 118 Q CA 0.899 56.697 55.803 -0.009 0.000 0.840 118 Q CB -0.163 28.570 28.738 -0.008 0.000 0.898 118 Q HN 0.329 nan 8.270 nan 0.000 0.430 121 G N 0.000 108.797 108.800 -0.005 0.000 5.446 121 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 121 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 121 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925