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 1q69_1_A DATA FIRST_RESID 188 DATA SEQUENCE RNRRRVCKCP RPVVKSGDK 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 188 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 188 R C 0.000 176.300 176.300 -0.000 0.000 0.893 188 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 188 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 189 N N 2.017 120.717 118.700 -0.000 0.000 2.478 189 N HA 0.201 4.941 4.740 -0.000 0.000 0.291 189 N C -1.307 174.203 175.510 -0.000 0.000 1.090 189 N CA 0.082 53.132 53.050 -0.000 0.000 0.911 189 N CB 1.518 40.005 38.487 -0.000 0.000 1.546 189 N HN -0.076 8.304 8.380 -0.000 0.000 0.500 190 R N 3.013 123.513 120.500 -0.000 0.000 2.707 190 R HA -0.052 4.288 4.340 -0.000 0.000 0.270 190 R C 0.409 176.709 176.300 -0.000 0.000 1.083 190 R CA -0.228 55.872 56.100 -0.000 0.000 1.182 190 R CB 0.691 30.991 30.300 -0.000 0.000 1.084 190 R HN 0.185 8.455 8.270 -0.000 0.000 0.528 191 R N 2.151 122.651 120.500 -0.000 0.000 2.538 191 R HA -0.115 4.225 4.340 -0.000 0.000 0.282 191 R C 0.797 177.097 176.300 -0.000 0.000 1.009 191 R CA 0.492 56.592 56.100 -0.000 0.000 1.063 191 R CB 0.224 30.524 30.300 -0.000 0.000 0.945 191 R HN 0.131 8.401 8.270 -0.000 0.000 0.414 192 R N 5.177 125.677 120.500 -0.000 0.000 3.572 192 R HA -0.192 4.148 4.340 -0.000 0.000 0.186 192 R C -0.614 175.686 176.300 -0.000 0.000 1.727 192 R CA 0.337 56.437 56.100 -0.000 0.000 1.267 192 R CB -1.750 28.550 30.300 -0.000 0.000 1.318 192 R HN 0.307 8.577 8.270 -0.000 0.000 0.718 193 V N -2.049 117.865 119.914 -0.000 0.000 3.406 193 V HA 0.217 4.337 4.120 -0.000 0.000 0.305 193 V C -0.289 175.805 176.094 -0.000 0.000 1.136 193 V CA -2.614 59.686 62.300 -0.000 0.000 1.011 193 V CB 0.774 32.597 31.823 -0.000 0.000 1.221 193 V HN -0.023 8.120 8.190 -0.000 0.047 0.454 194 C N 2.224 121.524 119.300 -0.000 0.000 2.437 194 C HA -0.159 4.301 4.460 -0.000 0.000 0.399 194 C C 0.100 175.090 174.990 -0.000 0.000 1.478 194 C CA 1.201 60.219 59.018 -0.000 0.000 1.538 194 C CB -1.575 26.165 27.740 -0.000 0.000 2.506 194 C HN -0.081 8.149 8.230 -0.000 0.000 0.603 195 K N 7.126 127.526 120.400 -0.000 0.000 2.954 195 K HA 0.151 4.471 4.320 -0.000 0.000 0.171 195 K C -1.243 175.357 176.600 -0.000 0.000 1.079 195 K CA -0.605 55.682 56.287 -0.000 0.000 0.908 195 K CB -0.339 32.161 32.500 -0.000 0.000 1.142 195 K HN 0.327 8.578 8.250 -0.000 0.000 0.613 196 C N 3.333 122.633 119.300 -0.000 0.000 2.319 196 C HA 0.460 4.920 4.460 -0.000 0.000 0.335 196 C C -0.827 174.163 174.990 -0.000 0.000 1.274 196 C CA -1.739 57.279 59.018 -0.000 0.000 1.806 196 C CB 0.558 28.298 27.740 -0.000 0.000 2.329 196 C HN 0.510 8.740 8.230 -0.000 0.000 0.524 197 P HA 0.017 4.437 4.420 -0.000 0.000 0.253 197 P C -1.887 175.413 177.300 -0.000 0.000 1.508 197 P CA 0.174 63.274 63.100 -0.000 0.000 0.883 197 P CB -0.108 31.592 31.700 -0.000 0.000 1.519 198 R N -4.017 116.483 120.500 -0.000 0.000 2.291 198 R HA 0.100 4.440 4.340 -0.000 0.000 0.181 198 R C -2.752 173.549 176.300 -0.000 0.000 1.158 198 R CA -1.229 54.871 56.100 -0.000 0.000 0.733 198 R CB -2.084 28.215 30.300 -0.000 0.000 1.414 198 R HN -0.412 7.732 8.270 -0.000 0.126 0.328 199 P HA 0.020 4.440 4.420 -0.000 0.000 0.267 199 P C -0.248 177.052 177.300 -0.000 0.000 1.201 199 P CA -0.320 62.780 63.100 -0.000 0.000 0.775 199 P CB 0.738 32.438 31.700 -0.000 0.000 0.854 200 V N 1.370 121.284 119.914 -0.000 0.000 2.521 200 V HA -0.136 3.984 4.120 -0.000 0.000 0.286 200 V C -0.159 175.935 176.094 -0.000 0.000 1.034 200 V CA 0.571 62.871 62.300 -0.000 0.000 1.045 200 V CB 0.541 32.364 31.823 -0.000 0.000 0.974 200 V HN 0.001 8.191 8.190 -0.000 0.000 0.480 201 V N 7.704 127.618 119.914 -0.000 0.000 2.769 201 V HA 0.237 4.357 4.120 -0.000 0.000 0.312 201 V C -0.561 175.533 176.094 -0.000 0.000 1.058 201 V CA -1.464 60.836 62.300 -0.000 0.000 0.952 201 V CB 1.780 33.603 31.823 -0.000 0.000 1.019 201 V HN 0.074 8.264 8.190 -0.000 0.000 0.445 202 K N 4.413 124.813 120.400 -0.000 0.000 2.095 202 K HA -0.056 4.264 4.320 -0.000 0.000 0.258 202 K C -0.781 175.819 176.600 -0.000 0.000 1.120 202 K CA 0.538 56.825 56.287 -0.000 0.000 1.026 202 K CB -0.736 31.764 32.500 -0.000 0.000 1.256 202 K HN 0.456 8.706 8.250 -0.000 0.000 0.360 203 S N 1.353 117.053 115.700 -0.000 0.000 2.611 203 S HA 0.138 4.608 4.470 -0.000 0.000 0.270 203 S C -0.894 173.706 174.600 -0.000 0.000 1.131 203 S CA -0.104 58.096 58.200 -0.000 0.000 0.826 203 S CB 1.105 64.305 63.200 -0.000 0.000 1.095 203 S HN -0.234 8.060 8.310 -0.000 0.016 0.461 204 G N 0.220 109.020 108.800 -0.000 0.000 2.990 204 G HA2 0.355 4.315 3.960 -0.000 0.000 0.208 204 G HA3 0.355 4.315 3.960 -0.000 0.000 0.208 204 G C -1.674 173.226 174.900 -0.000 0.000 1.334 204 G CA -0.430 44.670 45.100 -0.000 0.000 1.024 204 G HN -0.205 8.085 8.290 -0.000 0.000 0.574 205 D N -3.078 117.322 120.400 -0.000 0.000 2.996 205 D HA 0.197 4.837 4.640 -0.000 0.000 0.343 205 D C -0.473 175.827 176.300 -0.000 0.000 1.574 205 D CA -0.161 53.839 54.000 -0.000 0.000 0.773 205 D CB 1.053 41.853 40.800 -0.000 0.000 1.241 205 D HN 0.239 8.608 8.370 -0.000 0.000 0.469 206 K N 0.000 120.400 120.400 -0.000 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 206 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 206 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 206 K HN 0.000 8.250 8.250 -0.000 0.000 0.543