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 2pl9_1_F DATA FIRST_RESID 200 DATA SEQUENCE ASQDQVDDLL DSLGF 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 200 A HA 0.000 nan 4.320 nan 0.000 0.244 200 A C 0.000 177.583 177.584 -0.001 0.000 1.274 200 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 200 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 201 S N 1.514 117.214 115.700 0.000 0.000 2.686 201 S HA 0.462 4.932 4.470 0.000 0.000 0.270 201 S C 1.104 175.704 174.600 0.001 0.000 1.194 201 S CA 0.430 58.630 58.200 0.000 0.000 0.990 201 S CB 1.036 64.237 63.200 0.001 0.000 1.029 201 S HN 0.906 nan 8.310 nan 0.000 0.560 202 Q N 0.600 120.400 119.800 0.001 0.000 2.020 202 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 202 Q C 1.438 177.441 176.000 0.005 0.000 0.982 202 Q CA 2.267 58.070 55.803 0.001 0.000 0.838 202 Q CB -0.871 27.867 28.738 0.001 0.000 0.899 202 Q HN 0.809 nan 8.270 nan 0.000 0.423 203 D N -0.006 120.397 120.400 0.005 0.000 2.157 203 D HA -0.230 4.410 4.640 0.000 0.000 0.191 203 D C 1.859 178.165 176.300 0.010 0.000 1.004 203 D CA 1.655 55.660 54.000 0.008 0.000 0.854 203 D CB -0.163 40.641 40.800 0.007 0.000 0.936 203 D HN 0.493 nan 8.370 nan 0.000 0.446 204 Q N -0.017 119.788 119.800 0.008 0.000 2.119 204 Q HA -0.073 4.268 4.340 0.000 0.000 0.201 204 Q C 2.466 178.474 176.000 0.012 0.000 0.972 204 Q CA 0.743 56.552 55.803 0.010 0.000 0.847 204 Q CB 0.052 28.794 28.738 0.007 0.000 0.903 204 Q HN 0.231 nan 8.270 nan 0.000 0.433 205 V N 1.798 121.717 119.914 0.008 0.000 2.270 205 V HA -0.247 3.873 4.120 0.000 0.000 0.245 205 V C 1.633 177.738 176.094 0.018 0.000 1.043 205 V CA 2.075 64.379 62.300 0.007 0.000 1.014 205 V CB -0.609 31.212 31.823 -0.003 0.000 0.645 205 V HN 0.262 nan 8.190 nan 0.000 0.447 206 D N 0.459 120.870 120.400 0.018 0.000 2.106 206 D HA -0.184 4.456 4.640 0.000 0.000 0.191 206 D C 1.907 178.228 176.300 0.035 0.000 0.997 206 D CA 1.697 55.712 54.000 0.026 0.000 0.834 206 D CB -0.524 40.287 40.800 0.019 0.000 0.956 206 D HN 0.435 nan 8.370 nan 0.000 0.448 207 D N -0.007 120.410 120.400 0.028 0.000 2.144 207 D HA -0.112 4.529 4.640 0.000 0.000 0.199 207 D C 2.188 178.513 176.300 0.041 0.000 0.984 207 D CA 0.257 54.275 54.000 0.030 0.000 0.834 207 D CB -0.317 40.495 40.800 0.021 0.000 0.955 207 D HN 0.144 nan 8.370 nan 0.000 0.465 208 L N 0.679 121.928 121.223 0.044 0.000 2.005 208 L HA -0.099 4.241 4.340 0.000 0.000 0.207 208 L C 2.183 179.118 176.870 0.108 0.000 1.072 208 L CA 1.460 56.336 54.840 0.060 0.000 0.744 208 L CB -0.639 41.446 42.059 0.044 0.000 0.895 208 L HN -0.030 nan 8.230 nan 0.000 0.433 209 L N -0.760 120.535 121.223 0.120 0.000 2.027 209 L HA -0.162 4.178 4.340 0.000 0.000 0.206 209 L C 2.389 179.390 176.870 0.218 0.000 1.074 209 L CA 1.361 56.341 54.840 0.234 0.000 0.745 209 L CB -0.935 41.212 42.059 0.146 0.000 0.898 209 L HN 0.303 nan 8.230 nan 0.000 0.433 210 D N 0.274 120.744 120.400 0.116 0.000 2.116 210 D HA -0.201 4.439 4.640 0.000 0.000 0.193 210 D C 2.342 178.667 176.300 0.042 0.000 0.998 210 D CA 1.844 55.886 54.000 0.070 0.000 0.836 210 D CB 0.054 40.881 40.800 0.045 0.000 0.951 210 D HN 0.325 nan 8.370 nan 0.000 0.449 211 S N -0.484 115.243 115.700 0.045 0.000 2.383 211 S HA -0.089 4.381 4.470 0.000 0.000 0.227 211 S C 2.311 176.912 174.600 0.002 0.000 1.026 211 S CA 0.528 58.740 58.200 0.021 0.000 0.981 211 S CB -0.604 62.612 63.200 0.027 0.000 0.818 211 S HN 0.351 nan 8.310 nan 0.000 0.472 212 L N 0.989 122.232 121.223 0.032 0.000 2.478 212 L HA 0.210 4.550 4.340 0.000 0.000 0.223 212 L C 1.625 178.325 176.870 -0.283 0.000 1.140 212 L CA 0.570 55.394 54.840 -0.027 0.000 0.842 212 L CB -0.579 41.596 42.059 0.192 0.000 0.953 212 L HN 0.699 nan 8.230 nan 0.000 0.452 213 G N -0.489 108.170 108.800 -0.234 0.000 2.207 213 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 213 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 213 G C -0.135 174.475 174.900 -0.484 0.000 1.053 213 G CA -0.434 44.475 45.100 -0.319 0.000 0.764 213 G HN 0.163 nan 8.290 nan 0.000 0.495 214 F N 0.000 119.950 119.950 -0.000 0.000 0.000 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 214 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 214 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 214 F HN 0.000 nan 8.300 nan 0.000 0.000