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 1ns3_1_C DATA FIRST_RESID 220 DATA SEQUENCE KGSVVIVGRI ILS 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N -0.075 108.725 108.800 -0.000 0.000 2.323 221 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 221 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 221 G C -1.445 173.455 174.900 -0.000 0.000 1.278 221 G CA -0.502 44.598 45.100 -0.000 0.000 0.860 221 G HN 0.401 8.691 8.290 -0.000 0.000 0.504 222 S N -1.605 114.095 115.700 -0.000 0.000 2.722 222 S HA 0.687 5.157 4.470 -0.000 0.000 0.292 222 S C -0.023 174.577 174.600 -0.000 0.000 1.135 222 S CA -0.592 57.608 58.200 -0.000 0.000 1.003 222 S CB 1.856 65.056 63.200 -0.000 0.000 1.067 222 S HN 0.788 9.098 8.310 -0.000 0.000 0.546 223 V N 2.366 122.280 119.914 -0.000 0.000 2.432 223 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 223 V C -0.316 175.778 176.094 -0.000 0.000 1.046 223 V CA -0.227 62.073 62.300 -0.000 0.000 0.945 223 V CB 0.930 32.753 31.823 -0.000 0.000 0.992 223 V HN 0.621 8.811 8.190 -0.000 0.000 0.471 224 V N 6.998 126.912 119.914 -0.000 0.000 2.472 224 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 224 V C 0.173 176.267 176.094 -0.000 0.000 1.037 224 V CA -0.651 61.649 62.300 -0.000 0.000 0.908 224 V CB 1.924 33.747 31.823 -0.000 0.000 0.985 224 V HN 0.644 8.834 8.190 -0.000 0.000 0.454 225 I N 4.043 124.613 120.570 -0.000 0.000 2.452 225 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 225 I C 0.866 176.982 176.117 -0.000 0.000 1.079 225 I CA 0.494 61.794 61.300 -0.000 0.000 1.387 225 I CB 1.370 39.370 38.000 -0.000 0.000 1.404 225 I HN 0.410 8.620 8.210 -0.000 0.000 0.522 226 V N 5.967 125.881 119.914 -0.000 0.000 3.565 226 V HA 0.431 4.551 4.120 -0.000 0.000 0.260 226 V C 0.756 176.850 176.094 -0.000 0.000 1.231 226 V CA 1.105 63.405 62.300 -0.000 0.000 1.100 226 V CB 0.384 32.207 31.823 -0.000 0.000 0.807 226 V HN 0.962 9.152 8.190 -0.000 0.000 0.454 227 G N 0.154 108.954 108.800 -0.000 0.000 2.428 227 G HA2 0.527 4.487 3.960 -0.000 0.000 0.304 227 G HA3 0.527 4.487 3.960 -0.000 0.000 0.304 227 G C -1.415 173.485 174.900 -0.000 0.000 1.303 227 G CA -0.704 44.396 45.100 -0.000 0.000 0.825 227 G HN 0.320 8.610 8.290 -0.000 0.000 0.484 228 R N -1.431 119.069 120.500 -0.000 0.000 2.831 228 R HA 0.810 5.150 4.340 -0.000 0.000 0.266 228 R C -1.471 174.829 176.300 -0.000 0.000 1.051 228 R CA -1.069 55.031 56.100 -0.000 0.000 0.943 228 R CB 1.790 32.090 30.300 -0.000 0.000 1.228 228 R HN 0.426 8.696 8.270 -0.000 0.000 0.467 229 I N 1.884 122.454 120.570 -0.000 0.000 2.503 229 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 229 I C -0.930 175.187 176.117 -0.000 0.000 1.059 229 I CA -0.930 60.370 61.300 -0.000 0.000 1.081 229 I CB 1.901 39.901 38.000 -0.000 0.000 1.210 229 I HN 0.442 8.652 8.210 -0.000 0.000 0.450 230 I N 6.794 127.364 120.570 -0.000 0.000 2.416 230 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 230 I C 0.151 176.268 176.117 -0.000 0.000 1.051 230 I CA 0.229 61.529 61.300 -0.000 0.000 1.375 230 I CB 0.677 38.678 38.000 -0.000 0.000 1.407 230 I HN 0.342 8.552 8.210 -0.000 0.000 0.516 231 L N 5.317 126.540 121.223 -0.000 0.000 2.399 231 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 231 L C 0.439 177.309 176.870 -0.000 0.000 1.089 231 L CA 0.044 54.883 54.840 -0.000 0.000 0.802 231 L CB 1.466 43.525 42.059 -0.000 0.000 1.180 231 L HN 0.681 8.911 8.230 -0.000 0.000 0.454 232 S N 0.000 115.700 115.700 -0.000 0.000 0.000 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 232 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.000