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 1w7z_1_G DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 c N 2.765 121.372 118.600 0.011 0.000 2.264 2 c HA 0.787 5.358 4.570 0.000 0.000 0.324 2 c C -1.455 172.643 174.090 0.014 0.000 1.267 2 c CA -1.536 54.802 56.329 0.015 0.000 1.618 2 c CB 0.157 42.678 42.510 0.018 0.000 2.278 2 c HN 0.636 nan 8.230 nan 0.000 0.499 3 P HA 0.270 nan 4.420 nan 0.000 0.274 3 P C -0.247 177.063 177.300 0.016 0.000 1.237 3 P CA -0.060 63.048 63.100 0.014 0.000 0.793 3 P CB 0.564 32.273 31.700 0.014 0.000 0.977 4 R N 2.396 122.903 120.500 0.011 0.000 4.556 4 R HA 0.315 4.655 4.340 0.000 0.000 0.197 4 R C 0.485 176.792 176.300 0.012 0.000 1.791 4 R CA -0.221 55.884 56.100 0.008 0.000 1.526 4 R CB -1.373 28.927 30.300 0.000 0.000 1.410 4 R HN 0.703 nan 8.270 nan 0.000 0.826 5 I N -0.295 120.289 120.570 0.025 0.000 2.530 5 I HA 0.530 4.700 4.170 0.000 0.000 0.297 5 I C -1.068 175.086 176.117 0.062 0.000 1.011 5 I CA -1.304 60.016 61.300 0.034 0.000 1.107 5 I CB 1.839 39.859 38.000 0.033 0.000 1.285 5 I HN 0.197 nan 8.210 nan 0.000 0.436 6 L N 8.147 129.414 121.223 0.074 0.000 2.407 6 L HA 0.335 4.675 4.340 0.000 0.000 0.282 6 L C -0.326 176.670 176.870 0.210 0.000 1.110 6 L CA 0.689 55.623 54.840 0.156 0.000 0.863 6 L CB 0.025 42.157 42.059 0.121 0.000 1.207 6 L HN 0.431 nan 8.230 nan 0.000 0.454 7 I N 4.237 124.956 120.570 0.248 0.000 2.439 7 I HA 0.342 4.512 4.170 0.000 0.000 0.283 7 I C 0.188 176.322 176.117 0.027 0.000 1.023 7 I CA -0.686 60.685 61.300 0.119 0.000 1.100 7 I CB 1.137 39.174 38.000 0.062 0.000 1.238 7 I HN 0.481 nan 8.210 nan 0.000 0.445 8 R N 4.418 124.818 120.500 -0.167 0.000 2.643 8 R HA 0.472 4.813 4.340 0.000 0.000 0.270 8 R C -0.554 175.589 176.300 -0.261 0.000 1.061 8 R CA -0.073 55.722 56.100 -0.508 0.000 1.107 8 R CB 0.719 30.724 30.300 -0.491 0.000 0.999 8 R HN 0.789 nan 8.270 nan 0.000 0.460 9 c N -0.275 118.164 118.600 -0.269 0.000 3.170 9 c HA 0.445 5.015 4.570 0.000 0.000 0.319 9 c C 0.582 174.596 174.090 -0.127 0.000 1.260 9 c CA -1.011 55.234 56.329 -0.140 0.000 1.374 9 c CB 1.939 44.403 42.510 -0.077 0.000 1.739 9 c HN 1.062 nan 8.230 nan 0.000 0.479 10 K N 0.703 121.054 120.400 -0.082 0.000 2.367 10 K HA 0.224 4.544 4.320 0.000 0.000 0.198 10 K C 0.610 177.186 176.600 -0.040 0.000 1.132 10 K CA 0.440 56.690 56.287 -0.062 0.000 0.941 10 K CB 0.269 32.738 32.500 -0.053 0.000 1.052 10 K HN 0.913 nan 8.250 nan 0.000 0.507 11 Q N -0.601 119.179 119.800 -0.034 0.000 2.528 11 Q HA 0.219 4.559 4.340 0.000 0.000 0.289 11 Q C -0.667 175.323 176.000 -0.017 0.000 1.091 11 Q CA -0.648 55.142 55.803 -0.021 0.000 0.797 11 Q CB 1.358 30.086 28.738 -0.017 0.000 1.466 11 Q HN -0.172 nan 8.270 nan 0.000 0.436 12 D N 1.074 121.469 120.400 -0.009 0.000 2.144 12 D HA -0.151 4.489 4.640 0.000 0.000 0.199 12 D C 1.855 178.153 176.300 -0.005 0.000 0.984 12 D CA 2.133 56.131 54.000 -0.004 0.000 0.834 12 D CB -0.095 40.705 40.800 -0.000 0.000 0.955 12 D HN 0.657 nan 8.370 nan 0.000 0.465 13 S N 0.202 115.898 115.700 -0.007 0.000 2.507 13 S HA -0.117 4.353 4.470 0.000 0.000 0.235 13 S C 1.205 175.799 174.600 -0.009 0.000 0.988 13 S CA 0.615 58.811 58.200 -0.007 0.000 0.944 13 S CB -0.013 63.182 63.200 -0.007 0.000 0.762 13 S HN 0.010 nan 8.310 nan 0.000 0.526 14 D N 0.813 121.204 120.400 -0.014 0.000 2.348 14 D HA 0.142 4.782 4.640 0.000 0.000 0.216 14 D C 0.323 176.616 176.300 -0.012 0.000 0.970 14 D CA 0.211 54.200 54.000 -0.019 0.000 0.889 14 D CB -0.168 40.611 40.800 -0.034 0.000 0.912 14 D HN 0.428 nan 8.370 nan 0.000 0.524 15 c N 0.333 118.930 118.600 -0.005 0.000 2.399 15 c HA 0.482 5.052 4.570 0.000 0.000 0.348 15 c C 0.706 174.800 174.090 0.006 0.000 1.183 15 c CA -1.136 55.196 56.329 0.004 0.000 2.023 15 c CB 1.161 43.677 42.510 0.010 0.000 2.361 15 c HN 0.112 nan 8.230 nan 0.000 0.521 16 L N 2.126 123.356 121.223 0.011 0.000 2.473 16 L HA 0.354 4.694 4.340 0.000 0.000 0.268 16 L C 1.023 177.898 176.870 0.009 0.000 1.215 16 L CA -0.042 54.804 54.840 0.010 0.000 0.823 16 L CB 0.156 42.223 42.059 0.013 0.000 1.099 16 L HN 0.876 nan 8.230 nan 0.000 0.483 17 A N 1.485 124.309 122.820 0.007 0.000 2.561 17 A HA 0.369 4.689 4.320 0.000 0.000 0.234 17 A C 1.245 178.834 177.584 0.008 0.000 1.055 17 A CA 0.558 52.599 52.037 0.006 0.000 0.756 17 A CB -0.374 18.630 19.000 0.005 0.000 0.986 17 A HN 1.148 nan 8.150 nan 0.000 0.505 18 G N 0.201 109.005 108.800 0.008 0.000 2.205 18 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 18 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 18 G C 0.329 175.236 174.900 0.012 0.000 0.980 18 G CA 0.357 45.462 45.100 0.009 0.000 0.632 18 G HN 1.235 nan 8.290 nan 0.000 0.533 19 c N 0.291 118.900 118.600 0.013 0.000 2.399 19 c HA 0.875 5.445 4.570 0.000 0.000 0.348 19 c C 0.806 174.906 174.090 0.016 0.000 1.183 19 c CA -0.267 56.073 56.329 0.018 0.000 2.023 19 c CB 1.386 43.910 42.510 0.023 0.000 2.361 19 c HN 1.068 nan 8.230 nan 0.000 0.521 20 V N -0.425 119.501 119.914 0.020 0.000 3.046 20 V HA 0.645 4.765 4.120 0.000 0.000 0.316 20 V C -0.196 175.912 176.094 0.024 0.000 1.104 20 V CA -0.784 61.526 62.300 0.018 0.000 1.006 20 V CB 1.114 32.947 31.823 0.016 0.000 1.058 20 V HN 1.013 nan 8.190 nan 0.000 0.440 21 c N 3.333 121.943 118.600 0.017 0.000 2.464 21 c HA 0.707 5.277 4.570 0.000 0.000 0.370 21 c C 1.276 175.384 174.090 0.030 0.000 1.267 21 c CA 0.467 56.807 56.329 0.018 0.000 1.781 21 c CB -1.202 41.306 42.510 -0.003 0.000 2.431 21 c HN 1.353 nan 8.230 nan 0.000 0.556 22 G N 6.737 115.571 108.800 0.055 0.000 2.651 22 G HA2 0.343 4.303 3.960 0.000 0.000 0.260 22 G HA3 0.343 4.303 3.960 0.000 0.000 0.260 22 G C -0.991 173.942 174.900 0.056 0.000 1.216 22 G CA -0.485 44.652 45.100 0.063 0.000 0.913 22 G HN 0.627 nan 8.290 nan 0.000 0.535 23 P HA -0.055 nan 4.420 nan 0.000 0.226 23 P C 0.605 177.942 177.300 0.061 0.000 1.153 23 P CA 0.902 64.028 63.100 0.043 0.000 0.777 23 P CB 0.178 31.898 31.700 0.034 0.000 0.794 24 N N -0.667 118.096 118.700 0.104 0.000 2.268 24 N HA 0.276 5.016 4.740 0.000 0.000 0.204 24 N C 0.879 176.509 175.510 0.201 0.000 1.124 24 N CA 0.540 53.684 53.050 0.156 0.000 0.838 24 N CB -0.072 38.521 38.487 0.177 0.000 0.994 24 N HN 0.066 nan 8.380 nan 0.000 0.489 25 G N 0.177 109.029 108.800 0.088 0.000 2.160 25 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 25 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 25 G C -0.407 174.327 174.900 -0.277 0.000 1.022 25 G CA -0.166 44.885 45.100 -0.083 0.000 0.741 25 G HN 0.257 nan 8.290 nan 0.000 0.508 26 F N -0.589 119.361 119.950 -0.000 0.000 2.563 26 F HA 0.596 5.123 4.527 -0.000 0.000 0.316 26 F C 1.101 176.901 175.800 -0.000 0.000 1.076 26 F CA -0.987 57.013 58.000 -0.000 0.000 0.921 26 F CB 1.456 40.456 39.000 -0.000 0.000 1.209 26 F HN 0.167 nan 8.300 nan 0.000 0.462 27 c N 1.705 120.408 118.600 0.172 0.000 2.652 27 c HA 0.767 5.337 4.570 0.000 0.000 0.412 27 c C 0.791 174.946 174.090 0.108 0.000 1.294 27 c CA -0.177 56.212 56.329 0.100 0.000 2.127 27 c CB -0.293 42.256 42.510 0.064 0.000 2.691 27 c HN 0.981 nan 8.230 nan 0.000 0.615 28 G N 1.150 109.991 108.800 0.068 0.000 2.550 28 G HA2 0.540 4.500 3.960 0.000 0.000 0.293 28 G HA3 0.540 4.500 3.960 0.000 0.000 0.293 28 G C -1.290 173.629 174.900 0.033 0.000 1.402 28 G CA -0.423 44.707 45.100 0.050 0.000 0.784 28 G HN 0.697 nan 8.290 nan 0.000 0.482 29 S N 1.434 117.148 115.700 0.024 0.000 2.580 29 S HA 0.617 5.087 4.470 0.000 0.000 0.274 29 S C -1.680 172.930 174.600 0.016 0.000 1.329 29 S CA -0.587 57.623 58.200 0.017 0.000 1.036 29 S CB 1.179 64.386 63.200 0.012 0.000 0.919 29 S HN 0.642 nan 8.310 nan 0.000 0.515 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P CA 0.000 63.107 63.100 0.012 0.000 0.800 30 P CB 0.000 31.706 31.700 0.010 0.000 0.726