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 2ihs_1_D DATA FIRST_RESID 184 DATA SEQUENCE DINNNNNIVE DVERKREFYI 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 184 D HA 0.000 nan 4.640 nan 0.000 0.175 184 D C 0.000 176.294 176.300 -0.010 0.000 2.045 184 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 184 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 185 I N -0.282 120.282 120.570 -0.010 0.000 2.315 185 I HA -0.185 3.986 4.170 0.001 0.000 0.251 185 I C 0.395 176.505 176.117 -0.011 0.000 1.125 185 I CA 1.346 62.640 61.300 -0.010 0.000 1.392 185 I CB -0.158 37.836 38.000 -0.010 0.000 1.065 185 I HN 0.220 nan 8.210 nan 0.000 0.424 186 N N 1.931 120.623 118.700 -0.013 0.000 2.327 186 N HA -0.014 4.727 4.740 0.001 0.000 0.231 186 N C 0.033 175.536 175.510 -0.013 0.000 1.130 186 N CA 0.115 53.157 53.050 -0.014 0.000 0.845 186 N CB -0.145 38.332 38.487 -0.017 0.000 1.073 186 N HN 0.322 nan 8.380 nan 0.000 0.496 187 N N 0.912 119.605 118.700 -0.011 0.000 2.735 187 N HA -0.181 4.559 4.740 0.001 0.000 0.248 187 N C -1.262 174.241 175.510 -0.012 0.000 1.083 187 N CA 0.569 53.612 53.050 -0.011 0.000 0.703 187 N CB -0.967 37.514 38.487 -0.010 0.000 1.005 187 N HN 0.309 nan 8.380 nan 0.000 0.550 188 N N -0.096 118.596 118.700 -0.013 0.000 2.453 188 N HA 0.583 5.324 4.740 0.001 0.000 0.290 188 N C -0.331 175.171 175.510 -0.013 0.000 1.250 188 N CA -0.406 52.635 53.050 -0.015 0.000 0.815 188 N CB 1.356 39.831 38.487 -0.019 0.000 1.381 188 N HN 0.544 nan 8.380 nan 0.000 0.510 189 N N -1.501 117.191 118.700 -0.013 0.000 2.972 189 N HA 0.265 5.005 4.740 0.001 0.000 0.262 189 N C -1.077 174.425 175.510 -0.012 0.000 1.478 189 N CA -0.677 52.366 53.050 -0.011 0.000 0.841 189 N CB 0.447 38.929 38.487 -0.009 0.000 1.512 189 N HN 0.206 nan 8.380 nan 0.000 0.548 190 N N -0.289 118.405 118.700 -0.010 0.000 2.327 190 N HA 0.266 5.007 4.740 0.001 0.000 0.231 190 N C 0.273 175.778 175.510 -0.008 0.000 1.130 190 N CA 0.060 53.104 53.050 -0.010 0.000 0.845 190 N CB 0.211 38.693 38.487 -0.008 0.000 1.073 190 N HN 0.523 nan 8.380 nan 0.000 0.496 191 I N -0.171 120.394 120.570 -0.008 0.000 2.405 191 I HA -0.042 4.128 4.170 0.001 0.000 0.236 191 I C 0.630 176.743 176.117 -0.006 0.000 1.071 191 I CA 0.551 61.847 61.300 -0.006 0.000 1.398 191 I CB -0.092 37.905 38.000 -0.006 0.000 1.162 191 I HN -0.174 nan 8.210 nan 0.000 0.432 192 V N 2.942 122.851 119.914 -0.008 0.000 2.521 192 V HA -0.000 4.120 4.120 0.001 0.000 0.286 192 V C 0.176 176.263 176.094 -0.011 0.000 1.034 192 V CA 0.004 62.299 62.300 -0.008 0.000 1.045 192 V CB 0.202 32.019 31.823 -0.010 0.000 0.974 192 V HN 0.270 nan 8.190 nan 0.000 0.480 193 E N 2.566 122.761 120.200 -0.008 0.000 2.349 193 E HA 0.119 4.469 4.350 0.001 0.000 0.265 193 E C -0.279 176.313 176.600 -0.014 0.000 1.064 193 E CA -0.625 55.770 56.400 -0.009 0.000 0.886 193 E CB 0.726 30.424 29.700 -0.003 0.000 1.036 193 E HN 0.647 nan 8.360 nan 0.000 0.413 194 D N 2.314 122.702 120.400 -0.021 0.000 2.385 194 D HA -0.030 4.611 4.640 0.001 0.000 0.260 194 D C 0.540 176.829 176.300 -0.017 0.000 1.326 194 D CA 0.132 54.112 54.000 -0.034 0.000 1.023 194 D CB 0.384 41.151 40.800 -0.054 0.000 1.083 194 D HN 0.117 nan 8.370 nan 0.000 0.517 195 V N 3.385 123.293 119.914 -0.010 0.000 2.759 195 V HA -0.185 3.936 4.120 0.001 0.000 0.256 195 V C 2.246 178.351 176.094 0.020 0.000 1.080 195 V CA 1.517 63.821 62.300 0.007 0.000 1.101 195 V CB -0.390 31.437 31.823 0.007 0.000 0.698 195 V HN 0.485 nan 8.190 nan 0.000 0.477 196 E N 1.165 121.365 120.200 0.001 0.000 2.072 196 E HA -0.234 4.116 4.350 0.001 0.000 0.191 196 E C 2.351 179.005 176.600 0.091 0.000 0.985 196 E CA 1.388 57.802 56.400 0.024 0.000 0.801 196 E CB -0.439 29.227 29.700 -0.056 0.000 0.750 196 E HN 0.431 nan 8.360 nan 0.000 0.452 197 R N 0.657 121.176 120.500 0.033 0.000 2.133 197 R HA -0.227 4.113 4.340 0.001 0.000 0.247 197 R C 1.715 178.118 176.300 0.171 0.000 1.151 197 R CA 2.050 58.219 56.100 0.115 0.000 0.971 197 R CB -0.169 30.155 30.300 0.041 0.000 0.866 197 R HN 0.175 nan 8.270 nan 0.000 0.447 198 K N -0.403 120.064 120.400 0.112 0.000 2.296 198 K HA -0.100 4.220 4.320 0.001 0.000 0.200 198 K C 2.212 178.875 176.600 0.105 0.000 1.048 198 K CA 0.950 57.297 56.287 0.100 0.000 0.966 198 K CB -0.082 32.457 32.500 0.064 0.000 0.754 198 K HN 0.177 nan 8.250 nan 0.000 0.466 199 R N 0.750 121.321 120.500 0.119 0.000 2.127 199 R HA 0.007 4.348 4.340 0.001 0.000 0.217 199 R C 0.258 176.624 176.300 0.109 0.000 1.074 199 R CA 0.935 57.096 56.100 0.102 0.000 0.991 199 R CB 0.528 30.885 30.300 0.096 0.000 0.895 199 R HN 0.020 nan 8.270 nan 0.000 0.450 200 E N -0.886 119.413 120.200 0.165 0.000 2.423 200 E HA 0.152 4.502 4.350 0.001 0.000 0.269 200 E C -1.745 174.883 176.600 0.046 0.000 0.948 200 E CA -0.890 55.537 56.400 0.045 0.000 0.802 200 E CB 1.306 30.946 29.700 -0.100 0.000 1.339 200 E HN -0.026 nan 8.360 nan 0.000 0.445 201 F N 1.470 121.238 119.950 -0.302 0.000 2.427 201 F HA 0.425 4.952 4.527 0.000 0.000 0.346 201 F C -1.356 174.177 175.800 -0.445 0.000 1.120 201 F CA -0.533 57.342 58.000 -0.209 0.000 1.033 201 F CB 0.479 39.402 39.000 -0.128 0.000 1.126 201 F HN 0.240 nan 8.300 nan 0.000 0.462 202 Y N 6.968 126.864 120.300 -0.673 0.000 2.376 202 Y HA 0.694 5.244 4.550 0.001 0.000 0.340 202 Y C 0.133 175.597 175.900 -0.727 0.000 0.965 202 Y CA -1.079 56.708 58.100 -0.523 0.000 1.078 202 Y CB 1.066 39.374 38.460 -0.254 0.000 1.193 202 Y HN 0.637 nan 8.280 nan 0.000 0.452 203 I N 0.000 120.349 120.570 -0.368 0.000 0.000 203 I HA 0.000 4.170 4.170 0.001 0.000 0.000 203 I CA 0.000 61.154 61.300 -0.243 0.000 0.000 203 I CB 0.000 37.903 38.000 -0.161 0.000 0.000 203 I HN 0.000 nan 8.210 nan 0.000 0.000