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_E 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 0.000 177.574 177.584 -0.017 0.000 1.274 200 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 200 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 201 S N 1.552 117.243 115.700 -0.016 0.000 2.614 201 S HA 0.377 4.847 4.470 -0.000 0.000 0.265 201 S C 1.078 175.666 174.600 -0.020 0.000 1.303 201 S CA 0.499 58.690 58.200 -0.016 0.000 1.000 201 S CB 1.312 64.505 63.200 -0.012 0.000 0.935 201 S HN 1.031 nan 8.310 nan 0.000 0.551 202 Q N 0.883 120.671 119.800 -0.021 0.000 2.061 202 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 202 Q C 1.453 177.438 176.000 -0.025 0.000 0.984 202 Q CA 2.341 58.129 55.803 -0.025 0.000 0.846 202 Q CB -0.779 27.946 28.738 -0.022 0.000 0.902 202 Q HN 0.865 nan 8.270 nan 0.000 0.421 203 D N -0.290 120.099 120.400 -0.018 0.000 2.126 203 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 203 D C 1.873 178.163 176.300 -0.017 0.000 1.001 203 D CA 1.656 55.648 54.000 -0.014 0.000 0.841 203 D CB -0.100 40.694 40.800 -0.010 0.000 0.949 203 D HN 0.459 nan 8.370 nan 0.000 0.446 204 Q N -0.226 119.564 119.800 -0.018 0.000 2.084 204 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 204 Q C 2.446 178.430 176.000 -0.027 0.000 0.978 204 Q CA 0.921 56.713 55.803 -0.018 0.000 0.844 204 Q CB 0.028 28.756 28.738 -0.016 0.000 0.898 204 Q HN 0.154 nan 8.270 nan 0.000 0.426 205 V N 1.566 121.457 119.914 -0.037 0.000 2.287 205 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 205 V C 1.640 177.691 176.094 -0.070 0.000 1.053 205 V CA 2.052 64.317 62.300 -0.059 0.000 1.027 205 V CB -0.576 31.207 31.823 -0.067 0.000 0.646 205 V HN 0.373 nan 8.190 nan 0.000 0.447 206 D N -0.003 120.365 120.400 -0.055 0.000 2.123 206 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 206 D C 1.907 178.193 176.300 -0.023 0.000 0.992 206 D CA 1.591 55.565 54.000 -0.044 0.000 0.833 206 D CB -0.371 40.414 40.800 -0.024 0.000 0.954 206 D HN 0.451 nan 8.370 nan 0.000 0.455 207 D N 0.118 120.508 120.400 -0.016 0.000 2.097 207 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 207 D C 2.133 178.433 176.300 0.001 0.000 0.989 207 D CA 0.263 54.262 54.000 -0.003 0.000 0.827 207 D CB -0.439 40.359 40.800 -0.003 0.000 0.966 207 D HN 0.093 nan 8.370 nan 0.000 0.456 208 L N 0.519 121.733 121.223 -0.014 0.000 1.990 208 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 208 L C 2.260 179.130 176.870 -0.000 0.000 1.072 208 L CA 1.510 56.343 54.840 -0.013 0.000 0.755 208 L CB -0.568 41.470 42.059 -0.035 0.000 0.889 208 L HN 0.069 nan 8.230 nan 0.000 0.432 209 L N -1.073 120.119 121.223 -0.052 0.000 2.141 209 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 209 L C 2.139 179.114 176.870 0.174 0.000 1.094 209 L CA 1.022 55.822 54.840 -0.067 0.000 0.763 209 L CB -0.782 41.058 42.059 -0.364 0.000 0.908 209 L HN 0.283 nan 8.230 nan 0.000 0.437 210 D N -0.662 119.798 120.400 0.099 0.000 2.144 210 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 210 D C 2.366 178.726 176.300 0.099 0.000 0.984 210 D CA 1.568 55.633 54.000 0.109 0.000 0.834 210 D CB -0.115 40.720 40.800 0.059 0.000 0.955 210 D HN 0.172 nan 8.370 nan 0.000 0.465 211 S N -0.428 115.319 115.700 0.078 0.000 2.442 211 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 211 S C 1.638 176.286 174.600 0.080 0.000 1.007 211 S CA 0.612 58.849 58.200 0.062 0.000 0.965 211 S CB -0.087 63.139 63.200 0.043 0.000 0.773 211 S HN 0.240 nan 8.310 nan 0.000 0.504 212 L N -0.392 120.913 121.223 0.138 0.000 2.693 212 L HA 0.440 4.780 4.340 -0.000 0.000 0.235 212 L C 1.673 178.607 176.870 0.107 0.000 1.127 212 L CA 0.363 55.292 54.840 0.149 0.000 0.914 212 L CB 0.239 42.435 42.059 0.228 0.000 1.193 212 L HN 0.522 nan 8.230 nan 0.000 0.502 213 G N -0.695 108.170 108.800 0.108 0.000 2.227 213 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.168 213 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.168 213 G C 0.083 174.944 174.900 -0.066 0.000 1.006 213 G CA -0.676 44.410 45.100 -0.024 0.000 0.684 213 G HN 0.042 nan 8.290 nan 0.000 0.489 214 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