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 1fph_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEEY LQ 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 174.987 174.900 0.145 0.000 0.946 54 G CA 0.000 45.236 45.100 0.227 0.000 0.502 55 D N 1.350 121.638 120.400 -0.185 0.000 2.643 55 D HA 0.192 4.832 4.640 -0.000 0.000 0.244 55 D C 0.268 176.446 176.300 -0.203 0.000 1.257 55 D CA -0.327 53.574 54.000 -0.165 0.000 0.831 55 D CB 0.404 41.094 40.800 -0.184 0.000 1.043 55 D HN 0.277 nan 8.370 nan 0.000 0.488 56 F N 1.666 121.618 119.950 0.002 0.000 2.406 56 F HA 0.189 4.716 4.527 -0.000 0.000 0.327 56 F C 1.584 177.387 175.800 0.005 0.000 1.153 56 F CA -0.069 57.932 58.000 0.002 0.000 1.218 56 F CB 1.084 40.085 39.000 0.002 0.000 1.215 56 F HN -0.241 nan 8.300 nan 0.000 0.570 57 E N 0.098 120.403 120.200 0.175 0.000 2.700 57 E HA 0.199 4.549 4.350 -0.000 0.000 0.253 57 E C -0.586 176.082 176.600 0.115 0.000 1.175 57 E CA -0.943 55.519 56.400 0.104 0.000 1.010 57 E CB 0.498 30.235 29.700 0.061 0.000 1.284 57 E HN 0.517 nan 8.360 nan 0.000 0.557 58 E N 0.871 121.118 120.200 0.078 0.000 2.565 58 E HA 0.007 4.356 4.350 -0.000 0.000 0.268 58 E C -0.188 176.462 176.600 0.083 0.000 1.000 58 E CA 0.764 57.206 56.400 0.071 0.000 0.964 58 E CB 0.110 29.845 29.700 0.058 0.000 0.955 58 E HN 0.275 nan 8.360 nan 0.000 0.459 59 I N -1.346 119.276 120.570 0.087 0.000 2.722 59 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 59 I C -2.725 173.480 176.117 0.147 0.000 1.267 59 I CA -2.847 58.524 61.300 0.119 0.000 1.036 59 I CB 2.157 40.223 38.000 0.110 0.000 1.281 59 I HN 0.201 nan 8.210 nan 0.000 0.423 60 P HA 0.019 nan 4.420 nan 0.000 0.257 60 P C 0.149 177.486 177.300 0.061 0.000 1.162 60 P CA 0.405 63.566 63.100 0.102 0.000 0.762 60 P CB 0.482 32.230 31.700 0.080 0.000 0.753 61 E N 1.938 122.144 120.200 0.010 0.000 2.331 61 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 61 E C 1.675 178.248 176.600 -0.046 0.000 1.008 61 E CA 0.881 57.282 56.400 0.001 0.000 0.843 61 E CB -0.089 29.606 29.700 -0.009 0.000 0.761 61 E HN 0.661 nan 8.360 nan 0.000 0.507 62 E N 0.466 120.577 120.200 -0.148 0.000 2.118 62 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 62 E C 1.094 177.529 176.600 -0.275 0.000 0.992 62 E CA 1.159 57.394 56.400 -0.274 0.000 0.804 62 E CB -0.039 29.377 29.700 -0.473 0.000 0.741 62 E HN 0.406 nan 8.360 nan 0.000 0.458 63 Y N -0.507 119.790 120.300 -0.005 0.000 2.517 63 Y HA 0.062 4.612 4.550 -0.000 0.000 0.281 63 Y C 1.555 177.447 175.900 -0.013 0.000 1.125 63 Y CA 0.143 58.238 58.100 -0.008 0.000 1.283 63 Y CB 0.411 38.867 38.460 -0.008 0.000 1.042 63 Y HN 0.126 nan 8.280 nan 0.000 0.547 64 L N 0.048 121.341 121.223 0.117 0.000 2.592 64 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 64 L C 0.620 177.509 176.870 0.031 0.000 1.127 64 L CA 0.459 55.338 54.840 0.064 0.000 0.884 64 L CB -1.156 40.929 42.059 0.043 0.000 1.065 64 L HN 0.267 nan 8.230 nan 0.000 0.457 65 Q N 0.000 119.813 119.800 0.021 0.000 2.315 65 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 65 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 65 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 65 Q HN 0.000 nan 8.270 nan 0.000 0.481