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_H 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 c N 3.516 122.121 118.600 0.009 0.000 2.321 2 c HA 0.747 5.318 4.570 0.001 0.000 0.323 2 c C -2.090 172.007 174.090 0.012 0.000 1.191 2 c CA -1.913 54.423 56.329 0.012 0.000 1.455 2 c CB 0.119 42.638 42.510 0.015 0.000 2.083 2 c HN 0.277 nan 8.230 nan 0.000 0.442 3 P HA 0.289 nan 4.420 nan 0.000 0.269 3 P C -0.141 177.168 177.300 0.015 0.000 1.209 3 P CA 0.281 63.388 63.100 0.012 0.000 0.776 3 P CB 0.450 32.158 31.700 0.012 0.000 0.876 4 R N 2.497 123.004 120.500 0.011 0.000 2.429 4 R HA 0.484 4.825 4.340 0.001 0.000 0.302 4 R C -0.142 176.167 176.300 0.015 0.000 1.268 4 R CA -0.145 55.961 56.100 0.010 0.000 1.090 4 R CB -0.974 29.327 30.300 0.001 0.000 1.102 4 R HN 0.726 nan 8.270 nan 0.000 0.522 5 I N 1.267 121.853 120.570 0.027 0.000 2.752 5 I HA 0.459 4.629 4.170 0.001 0.000 0.295 5 I C -1.217 174.939 176.117 0.064 0.000 1.219 5 I CA -1.305 60.016 61.300 0.036 0.000 1.030 5 I CB 2.289 40.308 38.000 0.031 0.000 1.259 5 I HN 0.545 nan 8.210 nan 0.000 0.423 6 L N 8.049 129.320 121.223 0.080 0.000 2.283 6 L HA 0.503 4.843 4.340 0.001 0.000 0.287 6 L C -1.025 175.951 176.870 0.175 0.000 1.073 6 L CA 0.165 55.099 54.840 0.157 0.000 0.822 6 L CB 0.258 42.401 42.059 0.139 0.000 1.186 6 L HN 0.420 nan 8.230 nan 0.000 0.436 7 I N 5.252 125.941 120.570 0.198 0.000 2.447 7 I HA 0.394 4.564 4.170 0.001 0.000 0.287 7 I C -0.118 175.996 176.117 -0.004 0.000 1.023 7 I CA -0.777 60.574 61.300 0.085 0.000 1.083 7 I CB 1.729 39.759 38.000 0.050 0.000 1.245 7 I HN 0.531 nan 8.210 nan 0.000 0.434 8 R N 4.296 124.694 120.500 -0.170 0.000 2.539 8 R HA 0.608 4.948 4.340 0.001 0.000 0.275 8 R C -0.813 175.347 176.300 -0.233 0.000 1.077 8 R CA -0.216 55.633 56.100 -0.419 0.000 1.097 8 R CB 1.088 31.140 30.300 -0.414 0.000 1.018 8 R HN 0.776 nan 8.270 nan 0.000 0.483 9 C N -0.358 118.797 119.300 -0.240 0.000 3.170 9 C HA 0.429 4.890 4.460 0.001 0.000 0.319 9 C C 0.481 175.410 174.990 -0.102 0.000 1.260 9 C CA -1.045 57.899 59.018 -0.123 0.000 1.374 9 C CB 2.024 29.723 27.740 -0.069 0.000 1.739 9 C HN 0.954 nan 8.230 nan 0.000 0.479 10 K N 0.156 120.518 120.400 -0.065 0.000 2.435 10 K HA 0.191 4.512 4.320 0.001 0.000 0.199 10 K C 0.325 176.909 176.600 -0.027 0.000 1.153 10 K CA 0.474 56.734 56.287 -0.046 0.000 0.974 10 K CB 0.502 32.977 32.500 -0.041 0.000 0.997 10 K HN 0.923 nan 8.250 nan 0.000 0.547 11 Q N -0.843 118.943 119.800 -0.024 0.000 2.501 11 Q HA 0.233 4.574 4.340 0.001 0.000 0.288 11 Q C -0.766 175.228 176.000 -0.010 0.000 1.051 11 Q CA -0.699 55.096 55.803 -0.014 0.000 0.788 11 Q CB 1.359 30.089 28.738 -0.012 0.000 1.469 11 Q HN -0.222 nan 8.270 nan 0.000 0.416 12 D N 1.082 121.479 120.400 -0.004 0.000 2.178 12 D HA -0.155 4.485 4.640 0.001 0.000 0.201 12 D C 1.788 178.087 176.300 -0.002 0.000 0.980 12 D CA 2.078 56.078 54.000 -0.000 0.000 0.842 12 D CB -0.078 40.724 40.800 0.003 0.000 0.948 12 D HN 0.677 nan 8.370 nan 0.000 0.472 13 S N 0.374 116.072 115.700 -0.004 0.000 2.500 13 S HA -0.133 4.337 4.470 0.001 0.000 0.239 13 S C 1.238 175.834 174.600 -0.007 0.000 0.989 13 S CA 0.713 58.911 58.200 -0.004 0.000 0.951 13 S CB -0.020 63.177 63.200 -0.005 0.000 0.759 13 S HN 0.040 nan 8.310 nan 0.000 0.523 14 D N 0.829 121.222 120.400 -0.011 0.000 2.317 14 D HA 0.138 4.778 4.640 0.001 0.000 0.211 14 D C 0.493 176.787 176.300 -0.010 0.000 0.966 14 D CA 0.210 54.200 54.000 -0.016 0.000 0.876 14 D CB -0.199 40.584 40.800 -0.029 0.000 0.927 14 D HN 0.431 nan 8.370 nan 0.000 0.519 15 c N 0.778 119.377 118.600 -0.002 0.000 2.335 15 c HA 0.346 4.917 4.570 0.001 0.000 0.363 15 c C 0.522 174.617 174.090 0.008 0.000 1.198 15 c CA -1.118 55.216 56.329 0.007 0.000 2.279 15 c CB 0.952 43.470 42.510 0.014 0.000 2.334 15 c HN 0.100 nan 8.230 nan 0.000 0.559 16 L N 2.017 123.248 121.223 0.013 0.000 2.482 16 L HA 0.287 4.627 4.340 0.001 0.000 0.273 16 L C 0.983 177.859 176.870 0.010 0.000 1.228 16 L CA 0.277 55.123 54.840 0.011 0.000 0.827 16 L CB -0.319 41.749 42.059 0.014 0.000 1.099 16 L HN 0.876 nan 8.230 nan 0.000 0.494 17 A N 1.889 124.714 122.820 0.008 0.000 2.546 17 A HA 0.434 4.755 4.320 0.001 0.000 0.243 17 A C 1.198 178.787 177.584 0.008 0.000 1.063 17 A CA 0.526 52.567 52.037 0.007 0.000 0.757 17 A CB -0.636 18.367 19.000 0.005 0.000 0.991 17 A HN 1.433 nan 8.150 nan 0.000 0.503 18 G N 0.697 109.502 108.800 0.008 0.000 2.175 18 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 18 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 18 G C 0.214 175.120 174.900 0.011 0.000 0.982 18 G CA 0.150 45.255 45.100 0.009 0.000 0.641 18 G HN 1.167 nan 8.290 nan 0.000 0.527 19 c N 0.048 118.656 118.600 0.013 0.000 2.529 19 c HA 0.911 5.482 4.570 0.001 0.000 0.329 19 c C 0.695 174.796 174.090 0.017 0.000 1.194 19 c CA -0.207 56.133 56.329 0.018 0.000 1.779 19 c CB 1.506 44.030 42.510 0.023 0.000 2.322 19 c HN 1.125 nan 8.230 nan 0.000 0.500 20 V N -0.374 119.553 119.914 0.021 0.000 3.074 20 V HA 0.710 4.830 4.120 0.001 0.000 0.314 20 V C -0.383 175.727 176.094 0.027 0.000 1.117 20 V CA -0.760 61.551 62.300 0.019 0.000 1.014 20 V CB 1.197 33.030 31.823 0.016 0.000 1.057 20 V HN 1.003 nan 8.190 nan 0.000 0.438 21 C N 2.928 122.240 119.300 0.021 0.000 2.303 21 C HA 0.784 5.245 4.460 0.001 0.000 0.341 21 C C 1.200 176.209 174.990 0.031 0.000 1.244 21 C CA 0.449 59.481 59.018 0.024 0.000 1.765 21 C CB -0.930 26.813 27.740 0.005 0.000 2.379 21 C HN 1.408 nan 8.230 nan 0.000 0.530 22 G N 6.742 115.574 108.800 0.053 0.000 2.634 22 G HA2 0.340 4.300 3.960 0.001 0.000 0.255 22 G HA3 0.340 4.300 3.960 0.001 0.000 0.255 22 G C -0.983 173.946 174.900 0.048 0.000 1.205 22 G CA -0.520 44.612 45.100 0.054 0.000 0.884 22 G HN 0.617 nan 8.290 nan 0.000 0.549 23 P HA -0.119 nan 4.420 nan 0.000 0.217 23 P C 0.644 177.971 177.300 0.045 0.000 1.148 23 P CA 1.185 64.305 63.100 0.034 0.000 0.828 23 P CB 0.087 31.804 31.700 0.030 0.000 0.783 24 N N -0.792 117.953 118.700 0.075 0.000 2.295 24 N HA 0.299 5.040 4.740 0.001 0.000 0.221 24 N C 0.801 176.387 175.510 0.127 0.000 1.129 24 N CA 0.455 53.569 53.050 0.106 0.000 0.836 24 N CB -0.211 38.360 38.487 0.140 0.000 1.040 24 N HN 0.069 nan 8.380 nan 0.000 0.494 25 G N 0.263 109.098 108.800 0.059 0.000 2.221 25 G HA2 -0.295 3.665 3.960 0.001 0.000 0.265 25 G HA3 -0.295 3.665 3.960 0.001 0.000 0.265 25 G C -0.397 174.405 174.900 -0.164 0.000 1.041 25 G CA -0.020 45.050 45.100 -0.049 0.000 0.807 25 G HN 0.302 nan 8.290 nan 0.000 0.502 26 F N -0.770 119.180 119.950 -0.000 0.000 2.563 26 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 26 F C 1.097 176.897 175.800 -0.000 0.000 1.076 26 F CA -0.964 57.036 58.000 -0.000 0.000 0.921 26 F CB 1.487 40.487 39.000 -0.000 0.000 1.209 26 F HN 0.166 nan 8.300 nan 0.000 0.462 27 c N 1.925 120.637 118.600 0.186 0.000 2.652 27 c HA 0.726 5.296 4.570 0.001 0.000 0.412 27 c C 0.840 174.995 174.090 0.108 0.000 1.294 27 c CA -0.015 56.379 56.329 0.108 0.000 2.127 27 c CB -0.481 42.074 42.510 0.074 0.000 2.691 27 c HN 0.986 nan 8.230 nan 0.000 0.615 28 G N 1.392 110.232 108.800 0.067 0.000 2.554 28 G HA2 0.524 4.485 3.960 0.001 0.000 0.306 28 G HA3 0.524 4.485 3.960 0.001 0.000 0.306 28 G C -1.317 173.602 174.900 0.031 0.000 1.320 28 G CA -0.371 44.757 45.100 0.046 0.000 0.800 28 G HN 0.662 nan 8.290 nan 0.000 0.481 29 S N 1.026 116.739 115.700 0.022 0.000 2.565 29 S HA 0.840 5.311 4.470 0.001 0.000 0.274 29 S C -2.073 172.536 174.600 0.015 0.000 1.309 29 S CA -0.104 58.106 58.200 0.016 0.000 1.043 29 S CB 1.266 64.472 63.200 0.011 0.000 0.939 29 S HN 0.623 nan 8.310 nan 0.000 0.504 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P CA 0.000 63.107 63.100 0.011 0.000 0.800 30 P CB 0.000 31.705 31.700 0.009 0.000 0.726