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 1kmc_1_C DATA FIRST_RESID 134 DATA SEQUENCE ETHADYLLRT GQVVDIS 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 134 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.646 176.600 0.076 0.000 1.382 134 E CA 0.000 56.425 56.400 0.042 0.000 0.976 134 E CB 0.000 29.711 29.700 0.018 0.000 0.812 135 T N 2.015 116.613 114.554 0.074 0.000 1.972 135 T HA -0.281 4.069 4.350 -0.000 0.000 0.577 135 T C 0.619 175.421 174.700 0.171 0.000 0.896 135 T CA 1.131 63.291 62.100 0.100 0.000 3.068 135 T CB -1.293 67.618 68.868 0.072 0.000 1.801 135 T HN 0.542 nan 8.240 nan 0.000 0.401 136 H N 2.998 122.112 119.070 0.073 0.000 2.362 136 H HA -0.247 4.309 4.556 -0.000 0.000 0.294 136 H C 2.275 177.722 175.328 0.198 0.000 1.113 136 H CA 2.280 58.411 56.048 0.139 0.000 1.253 136 H CB -0.277 29.533 29.762 0.080 0.000 1.363 136 H HN 0.890 nan 8.280 nan 0.000 0.494 137 A N 1.066 123.954 122.820 0.113 0.000 1.873 137 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 137 A C 2.094 179.672 177.584 -0.010 0.000 1.193 137 A CA 2.053 54.099 52.037 0.014 0.000 0.629 137 A CB -0.516 18.507 19.000 0.038 0.000 0.826 137 A HN 0.516 nan 8.150 nan 0.000 0.447 138 D N -1.888 118.533 120.400 0.035 0.000 2.219 138 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 138 D C 1.608 177.915 176.300 0.011 0.000 0.970 138 D CA 1.440 55.450 54.000 0.017 0.000 0.851 138 D CB -0.446 40.377 40.800 0.037 0.000 0.943 138 D HN 0.671 nan 8.370 nan 0.000 0.488 139 Y N 1.526 121.795 120.300 -0.052 0.000 2.181 139 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 139 Y C 1.967 177.805 175.900 -0.105 0.000 1.146 139 Y CA 1.111 59.177 58.100 -0.056 0.000 1.164 139 Y CB -0.329 38.117 38.460 -0.023 0.000 0.982 139 Y HN -0.151 nan 8.280 nan 0.000 0.515 140 L N 0.183 121.153 121.223 -0.422 0.000 2.046 140 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 140 L C 2.472 179.150 176.870 -0.320 0.000 1.077 140 L CA 1.724 56.283 54.840 -0.469 0.000 0.747 140 L CB -1.475 40.404 42.059 -0.299 0.000 0.896 140 L HN 0.410 nan 8.230 nan 0.000 0.432 141 L N -1.037 120.066 121.223 -0.201 0.000 2.056 141 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 141 L C 2.741 179.526 176.870 -0.142 0.000 1.078 141 L CA 0.909 55.667 54.840 -0.136 0.000 0.749 141 L CB -0.556 41.454 42.059 -0.082 0.000 0.901 141 L HN 0.233 nan 8.230 nan 0.000 0.433 142 R N 0.402 120.812 120.500 -0.150 0.000 2.103 142 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 142 R C 1.991 178.199 176.300 -0.153 0.000 1.142 142 R CA 2.053 58.081 56.100 -0.119 0.000 0.960 142 R CB -0.220 30.032 30.300 -0.079 0.000 0.858 142 R HN 0.482 nan 8.270 nan 0.000 0.439 143 T N -3.307 111.086 114.554 -0.269 0.000 3.144 143 T HA 0.206 4.556 4.350 -0.000 0.000 0.249 143 T C 0.985 175.571 174.700 -0.190 0.000 1.089 143 T CA 0.262 62.212 62.100 -0.250 0.000 0.989 143 T CB 0.573 69.193 68.868 -0.413 0.000 0.992 143 T HN 0.402 nan 8.240 nan 0.000 0.540 144 G N 1.844 110.543 108.800 -0.167 0.000 2.356 144 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.296 144 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.296 144 G C 0.431 175.262 174.900 -0.116 0.000 1.022 144 G CA 0.579 45.607 45.100 -0.119 0.000 0.961 144 G HN 0.618 nan 8.290 nan 0.000 0.510 145 Q N -1.432 118.274 119.800 -0.156 0.000 2.356 145 Q HA 0.240 4.580 4.340 -0.000 0.000 0.205 145 Q C 1.179 177.124 176.000 -0.092 0.000 0.901 145 Q CA -0.013 55.717 55.803 -0.122 0.000 0.938 145 Q CB 0.918 29.564 28.738 -0.154 0.000 1.081 145 Q HN 0.454 nan 8.270 nan 0.000 0.517 146 V N 2.502 122.358 119.914 -0.096 0.000 2.479 146 V HA 0.100 4.219 4.120 -0.000 0.000 0.281 146 V C 0.093 176.159 176.094 -0.046 0.000 1.031 146 V CA -0.137 62.122 62.300 -0.067 0.000 1.038 146 V CB 0.574 32.357 31.823 -0.067 0.000 0.981 146 V HN 0.073 nan 8.190 nan 0.000 0.478 147 V N 1.776 121.671 119.914 -0.032 0.000 2.925 147 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 147 V C -0.599 175.486 176.094 -0.015 0.000 1.104 147 V CA -1.156 61.130 62.300 -0.023 0.000 0.954 147 V CB 2.131 33.942 31.823 -0.019 0.000 1.022 147 V HN 0.711 nan 8.190 nan 0.000 0.427 148 D N 2.907 123.299 120.400 -0.013 0.000 2.371 148 D HA 0.229 4.868 4.640 -0.000 0.000 0.256 148 D C -0.124 176.172 176.300 -0.006 0.000 1.193 148 D CA 0.061 54.056 54.000 -0.009 0.000 0.881 148 D CB 1.035 41.830 40.800 -0.008 0.000 1.143 148 D HN 0.880 nan 8.370 nan 0.000 0.473 149 I N 3.735 124.303 120.570 -0.003 0.000 2.377 149 I HA 0.336 4.506 4.170 -0.000 0.000 0.282 149 I C -1.126 174.991 176.117 0.000 0.000 1.091 149 I CA 0.135 61.435 61.300 -0.001 0.000 1.207 149 I CB -0.604 37.398 38.000 0.002 0.000 1.429 149 I HN 0.494 nan 8.210 nan 0.000 0.491 150 S N 0.000 115.700 115.700 -0.001 0.000 0.000 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 150 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 150 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 150 S HN 0.000 nan 8.310 nan 0.000 0.000