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 2k6q_1_B DATA FIRST_RESID 331 DATA SEQUENCE MSGGDDDWTH LSSKEVD 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 331 M HA 0.000 4.492 4.480 0.021 0.000 0.227 331 M C 0.000 176.317 176.300 0.028 0.000 1.140 331 M CA 0.000 55.316 55.300 0.027 0.000 0.988 331 M CB 0.000 32.617 32.600 0.028 0.000 1.302 332 S N 2.935 118.646 115.700 0.019 0.000 2.661 332 S HA 0.448 4.931 4.470 0.022 0.000 0.245 332 S C 0.522 175.129 174.600 0.011 0.000 1.117 332 S CA -0.497 57.712 58.200 0.014 0.000 1.091 332 S CB 0.577 63.779 63.200 0.003 0.000 0.887 332 S HN 0.199 8.518 8.310 0.015 0.000 0.491 333 G N 1.091 109.902 108.800 0.017 0.000 3.314 333 G HA2 0.060 4.026 3.960 0.009 0.000 0.238 333 G HA3 0.060 4.029 3.960 0.015 0.000 0.238 333 G C -1.195 173.717 174.900 0.019 0.000 1.184 333 G CA 0.097 45.206 45.100 0.015 0.000 0.806 333 G HN -0.047 8.200 8.290 0.022 0.056 0.536 334 G N -0.442 108.373 108.800 0.026 0.000 2.338 334 G HA2 -0.128 3.848 3.960 0.027 0.000 0.295 334 G HA3 -0.128 3.856 3.960 0.040 0.000 0.295 334 G C -2.004 172.931 174.900 0.058 0.000 1.461 334 G CA -0.263 44.858 45.100 0.036 0.000 0.817 334 G HN -0.834 7.382 8.290 0.026 0.089 0.556 335 D N 0.824 121.272 120.400 0.081 0.000 2.896 335 D HA 0.088 4.808 4.640 0.134 0.000 0.240 335 D C -0.826 175.595 176.300 0.201 0.000 1.193 335 D CA -0.293 53.798 54.000 0.153 0.000 0.983 335 D CB -1.468 39.435 40.800 0.171 0.000 1.074 335 D HN 0.208 8.621 8.370 0.072 0.000 0.496 336 D N 0.901 121.388 120.400 0.145 0.000 2.103 336 D HA -0.135 4.560 4.640 0.091 0.000 0.199 336 D C -0.553 175.818 176.300 0.119 0.000 0.978 336 D CA 1.965 56.030 54.000 0.109 0.000 0.829 336 D CB 0.887 41.733 40.800 0.078 0.000 0.981 336 D HN -0.278 8.107 8.370 0.118 0.056 0.464 337 D N -2.352 118.152 120.400 0.174 0.000 2.966 337 D HA 0.173 4.844 4.640 0.053 0.000 0.222 337 D C -0.439 176.039 176.300 0.297 0.000 1.292 337 D CA -0.336 53.759 54.000 0.159 0.000 0.907 337 D CB 1.565 42.438 40.800 0.122 0.000 1.621 337 D HN -0.045 8.436 8.370 0.185 0.000 0.557 338 W N 2.054 123.350 121.300 -0.007 0.000 1.585 338 W HA 0.101 4.731 4.660 -0.050 0.000 0.446 338 W C 0.415 176.849 176.519 -0.142 0.000 2.043 338 W CA -1.055 56.259 57.345 -0.051 0.000 2.247 338 W CB -0.632 28.806 29.460 -0.036 0.000 1.713 338 W HN -0.018 8.220 8.180 0.097 0.000 0.846 339 T N 0.251 114.863 114.554 0.096 0.000 2.918 339 T HA 0.063 4.075 4.350 -0.562 0.000 0.283 339 T C -1.453 173.131 174.700 -0.194 0.000 1.001 339 T CA -0.181 61.781 62.100 -0.230 0.000 1.041 339 T CB 0.870 69.669 68.868 -0.115 0.000 1.028 339 T HN -0.293 8.090 8.240 0.239 0.000 0.511 340 H N 2.543 121.653 119.070 0.067 0.000 2.519 340 H HA 0.222 4.800 4.556 0.038 0.000 0.316 340 H C -0.731 174.620 175.328 0.037 0.000 1.065 340 H CA -1.270 54.802 56.048 0.041 0.000 1.264 340 H CB 0.512 30.289 29.762 0.024 0.000 1.413 340 H HN 0.297 8.012 8.280 -0.941 0.000 0.465 341 L N 6.419 127.713 121.223 0.118 0.000 2.397 341 L HA 0.167 4.548 4.340 0.068 0.000 0.263 341 L C -0.542 176.370 176.870 0.070 0.000 1.136 341 L CA -0.536 54.350 54.840 0.077 0.000 1.019 341 L CB -1.406 40.688 42.059 0.058 0.000 1.352 341 L HN 0.383 8.680 8.230 0.112 0.000 0.420 342 S N 3.044 118.789 115.700 0.075 0.000 2.499 342 S HA 0.186 4.683 4.470 0.044 0.000 0.279 342 S C 0.294 174.917 174.600 0.037 0.000 1.219 342 S CA -0.367 57.865 58.200 0.052 0.000 1.062 342 S CB 1.233 64.464 63.200 0.052 0.000 0.978 342 S HN -0.346 8.018 8.310 0.091 0.000 0.489 343 S N 4.000 119.716 115.700 0.026 0.000 2.631 343 S HA 0.019 4.502 4.470 0.022 0.000 0.217 343 S C 0.021 174.630 174.600 0.016 0.000 0.958 343 S CA 1.305 59.517 58.200 0.020 0.000 0.920 343 S CB 0.293 63.503 63.200 0.016 0.000 0.776 343 S HN 0.372 8.696 8.310 0.024 0.000 0.517 344 K N -1.509 118.901 120.400 0.017 0.000 2.334 344 K HA 0.073 4.399 4.320 0.011 0.000 0.195 344 K C 0.152 176.761 176.600 0.015 0.000 1.045 344 K CA 0.733 57.028 56.287 0.013 0.000 1.004 344 K CB -0.403 32.102 32.500 0.009 0.000 0.837 344 K HN 0.035 8.210 8.250 0.021 0.087 0.510 345 E N 0.014 120.227 120.200 0.021 0.000 2.479 345 E HA -0.032 4.330 4.350 0.019 0.000 0.193 345 E C -0.200 176.413 176.600 0.020 0.000 1.049 345 E CA 0.060 56.474 56.400 0.023 0.000 0.870 345 E CB 0.221 29.941 29.700 0.033 0.000 0.944 345 E HN -0.294 8.082 8.360 0.026 0.000 0.492 346 V N -3.288 116.637 119.914 0.018 0.000 3.264 346 V HA -0.032 4.098 4.120 0.016 0.000 0.304 346 V C -0.803 175.298 176.094 0.012 0.000 1.086 346 V CA -0.908 61.401 62.300 0.016 0.000 1.090 346 V CB 0.782 32.614 31.823 0.015 0.000 1.112 346 V HN -0.753 7.386 8.190 0.018 0.062 0.472 347 D N 0.000 120.406 120.400 0.011 0.000 0.000 347 D HA 0.000 4.645 4.640 0.009 0.000 0.000 347 D CA 0.000 54.005 54.000 0.009 0.000 0.000 347 D CB 0.000 40.805 40.800 0.008 0.000 0.000 347 D HN 0.000 8.377 8.370 0.011 0.000 0.000