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 1sna_1_A DATA FIRST_RESID 101 DATA SEQUENCE YRIXSYDFXD ELXKLLRQAX 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 0.000 176.006 175.900 0.177 0.000 1.272 101 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 101 Y CB 0.000 38.570 38.460 0.184 0.000 1.050 102 R N 1.679 122.338 120.500 0.265 0.000 2.803 102 R HA 0.862 5.203 4.340 0.001 0.000 0.276 102 R C -1.009 175.390 176.300 0.164 0.000 0.978 102 R CA -1.091 55.144 56.100 0.225 0.000 0.939 102 R CB 2.445 32.829 30.300 0.141 0.000 1.179 102 R HN 0.311 nan 8.270 nan 0.000 0.472 106 Y N 3.143 123.479 120.300 0.060 0.000 2.326 106 Y HA 0.502 5.053 4.550 0.001 0.000 0.337 106 Y C -0.119 175.853 175.900 0.120 0.000 1.023 106 Y CA -0.612 57.539 58.100 0.084 0.000 1.143 106 Y CB 0.658 39.176 38.460 0.097 0.000 1.183 106 Y HN 0.037 nan 8.280 nan 0.000 0.485 107 D N 7.182 127.427 120.400 -0.257 0.000 2.517 107 D HA 0.016 4.657 4.640 0.001 0.000 0.220 107 D C -0.274 176.077 176.300 0.086 0.000 1.158 107 D CA 0.075 54.050 54.000 -0.043 0.000 0.992 107 D CB -0.708 40.027 40.800 -0.108 0.000 1.058 107 D HN 0.418 nan 8.370 nan 0.000 0.516 111 E N 0.483 120.626 120.200 -0.095 0.000 2.110 111 E HA 0.020 4.371 4.350 0.001 0.000 0.193 111 E C 0.974 177.482 176.600 -0.154 0.000 0.988 111 E CA 0.529 56.873 56.400 -0.094 0.000 0.804 111 E CB -0.080 29.615 29.700 -0.009 0.000 0.745 111 E HN 0.325 nan 8.360 nan 0.000 0.458 115 L N 2.079 123.273 121.223 -0.048 0.000 2.046 115 L HA -0.093 4.247 4.340 0.001 0.000 0.208 115 L C 2.325 179.177 176.870 -0.031 0.000 1.077 115 L CA 1.374 56.190 54.840 -0.039 0.000 0.747 115 L CB -0.436 41.592 42.059 -0.052 0.000 0.896 115 L HN 0.230 nan 8.230 nan 0.000 0.432 116 L N -0.605 120.597 121.223 -0.035 0.000 2.083 116 L HA -0.208 4.133 4.340 0.001 0.000 0.209 116 L C 2.868 179.728 176.870 -0.016 0.000 1.083 116 L CA 1.289 56.115 54.840 -0.023 0.000 0.752 116 L CB -0.546 41.500 42.059 -0.021 0.000 0.899 116 L HN 0.232 nan 8.230 nan 0.000 0.433 117 R N -0.275 120.215 120.500 -0.017 0.000 2.066 117 R HA -0.149 4.192 4.340 0.001 0.000 0.232 117 R C 2.337 178.631 176.300 -0.011 0.000 1.131 117 R CA 1.295 57.388 56.100 -0.012 0.000 0.955 117 R CB -0.335 29.958 30.300 -0.012 0.000 0.851 117 R HN 0.485 nan 8.270 nan 0.000 0.432 118 Q N 0.426 120.218 119.800 -0.012 0.000 2.084 118 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 118 Q C 1.035 177.030 176.000 -0.008 0.000 0.978 118 Q CA 1.017 56.814 55.803 -0.009 0.000 0.844 118 Q CB -0.129 28.603 28.738 -0.010 0.000 0.898 118 Q HN 0.265 nan 8.270 nan 0.000 0.426 121 G N 0.000 108.798 108.800 -0.004 0.000 5.446 121 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 121 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 121 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925