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 3i5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATcYcRTGRc ATHESLSGVc EISGRLYRLc cR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.530 177.584 -0.089 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 T N 1.523 116.018 114.554 -0.099 0.000 2.801 2 T HA 0.560 4.917 4.350 0.012 0.000 0.306 2 T C -0.430 174.088 174.700 -0.302 0.000 1.020 2 T CA -0.067 61.915 62.100 -0.197 0.000 0.948 2 T CB -0.288 68.510 68.868 -0.116 0.000 0.962 2 T HN 0.825 nan 8.240 nan 0.000 0.465 3 c N 3.152 121.476 118.600 -0.462 0.000 2.889 3 c HA 0.772 5.350 4.570 0.012 0.000 0.307 3 c C -1.182 172.488 174.090 -0.699 0.000 1.251 3 c CA -1.304 54.774 56.329 -0.420 0.000 1.593 3 c CB 0.854 43.263 42.510 -0.168 0.000 2.104 3 c HN 0.858 nan 8.230 nan 0.000 0.476 4 Y N -0.736 119.559 120.300 -0.009 0.000 2.442 4 Y HA 0.455 5.011 4.550 0.010 0.000 0.344 4 Y C -0.080 175.807 175.900 -0.022 0.000 0.976 4 Y CA -0.792 57.295 58.100 -0.021 0.000 1.040 4 Y CB 0.989 39.440 38.460 -0.015 0.000 1.228 4 Y HN 0.602 nan 8.280 nan 0.000 0.451 5 c N 4.234 122.885 118.600 0.085 0.000 2.322 5 c HA 0.466 5.043 4.570 0.012 0.000 0.343 5 c C 0.311 174.417 174.090 0.028 0.000 1.190 5 c CA -0.834 55.514 56.329 0.031 0.000 1.704 5 c CB -1.463 40.983 42.510 -0.107 0.000 2.293 5 c HN 0.697 nan 8.230 nan 0.000 0.523 6 R N 1.929 122.509 120.500 0.133 0.000 2.532 6 R HA 0.383 4.730 4.340 0.012 0.000 0.295 6 R C 1.255 177.731 176.300 0.293 0.000 0.968 6 R CA -0.249 55.936 56.100 0.142 0.000 0.916 6 R CB 1.353 31.710 30.300 0.094 0.000 1.124 6 R HN 0.800 nan 8.270 nan 0.000 0.463 7 T N -1.379 113.345 114.554 0.283 0.000 2.904 7 T HA -0.011 4.346 4.350 0.012 0.000 0.267 7 T C 1.189 175.957 174.700 0.113 0.000 1.059 7 T CA 0.675 62.935 62.100 0.268 0.000 1.137 7 T CB 0.067 69.060 68.868 0.209 0.000 0.879 7 T HN 0.634 nan 8.240 nan 0.000 0.467 8 G N 0.572 109.421 108.800 0.081 0.000 2.642 8 G HA2 0.628 4.595 3.960 0.012 0.000 0.291 8 G HA3 0.628 4.595 3.960 0.012 0.000 0.291 8 G C -0.572 174.348 174.900 0.034 0.000 1.345 8 G CA -1.371 43.753 45.100 0.041 0.000 1.043 8 G HN 0.324 nan 8.290 nan 0.000 0.528 9 R N -1.630 118.878 120.500 0.015 0.000 2.679 9 R HA 0.284 4.631 4.340 0.012 0.000 0.269 9 R C -0.125 176.173 176.300 -0.004 0.000 1.076 9 R CA -0.398 55.706 56.100 0.006 0.000 1.160 9 R CB 0.396 30.695 30.300 -0.001 0.000 1.054 9 R HN 0.412 nan 8.270 nan 0.000 0.507 10 c N 1.917 120.510 118.600 -0.011 0.000 2.679 10 c HA 0.228 4.806 4.570 0.012 0.000 0.417 10 c C 1.263 175.307 174.090 -0.076 0.000 1.302 10 c CA -0.600 55.706 56.329 -0.039 0.000 1.973 10 c CB -0.288 42.198 42.510 -0.039 0.000 2.715 10 c HN 0.789 nan 8.230 nan 0.000 0.628 11 A N 3.119 125.855 122.820 -0.141 0.000 2.386 11 A HA 0.312 4.639 4.320 0.012 0.000 0.246 11 A C 1.456 178.921 177.584 -0.199 0.000 1.089 11 A CA 0.250 52.182 52.037 -0.175 0.000 0.790 11 A CB -0.053 18.791 19.000 -0.261 0.000 1.042 11 A HN 0.959 nan 8.150 nan 0.000 0.497 12 T N 0.972 115.480 114.554 -0.077 0.000 2.699 12 T HA -0.202 4.156 4.350 0.012 0.000 0.268 12 T C 1.495 176.186 174.700 -0.015 0.000 1.036 12 T CA 2.179 64.270 62.100 -0.015 0.000 1.147 12 T CB -0.497 68.402 68.868 0.051 0.000 0.862 12 T HN 0.893 nan 8.240 nan 0.000 0.446 13 H N 0.492 119.572 119.070 0.016 0.000 2.539 13 H HA 0.338 4.902 4.556 0.012 0.000 0.267 13 H C 0.440 175.786 175.328 0.031 0.000 0.982 13 H CA 0.009 56.069 56.048 0.021 0.000 1.146 13 H CB 0.068 29.842 29.762 0.020 0.000 1.382 13 H HN 0.393 nan 8.280 nan 0.000 0.577 14 E N 1.238 121.187 120.200 -0.417 0.000 2.280 14 E HA 0.382 4.739 4.350 0.012 0.000 0.264 14 E C -0.523 176.030 176.600 -0.078 0.000 1.064 14 E CA -0.731 55.539 56.400 -0.216 0.000 0.900 14 E CB 1.377 30.933 29.700 -0.240 0.000 1.123 14 E HN 0.086 nan 8.360 nan 0.000 0.418 15 S N 1.377 117.062 115.700 -0.026 0.000 2.498 15 S HA 0.234 4.711 4.470 0.012 0.000 0.317 15 S C -0.826 173.773 174.600 -0.002 0.000 1.090 15 S CA -0.709 57.486 58.200 -0.008 0.000 1.089 15 S CB 0.737 63.940 63.200 0.005 0.000 0.997 15 S HN 0.322 nan 8.310 nan 0.000 0.470 16 L N 3.731 124.953 121.223 -0.002 0.000 2.477 16 L HA 0.294 4.641 4.340 0.012 0.000 0.272 16 L C 0.640 177.515 176.870 0.008 0.000 1.157 16 L CA 1.118 55.962 54.840 0.007 0.000 0.889 16 L CB 0.444 42.507 42.059 0.005 0.000 1.158 16 L HN 0.669 nan 8.230 nan 0.000 0.473 17 S N 2.671 118.378 115.700 0.012 0.000 2.666 17 S HA 0.659 5.136 4.470 0.012 0.000 0.239 17 S C 0.348 174.954 174.600 0.010 0.000 1.031 17 S CA 0.081 58.286 58.200 0.008 0.000 1.015 17 S CB 0.614 63.816 63.200 0.004 0.000 0.981 17 S HN 1.076 nan 8.310 nan 0.000 0.547 18 G N 0.618 109.427 108.800 0.016 0.000 2.367 18 G HA2 0.395 4.362 3.960 0.012 0.000 0.272 18 G HA3 0.395 4.362 3.960 0.012 0.000 0.272 18 G C -2.157 172.760 174.900 0.029 0.000 1.271 18 G CA -0.451 44.660 45.100 0.018 0.000 0.893 18 G HN 0.145 nan 8.290 nan 0.000 0.485 19 V N -0.309 119.624 119.914 0.033 0.000 2.638 19 V HA 0.535 4.662 4.120 0.012 0.000 0.306 19 V C -0.199 175.934 176.094 0.065 0.000 1.052 19 V CA -0.647 61.682 62.300 0.049 0.000 0.885 19 V CB 1.431 33.273 31.823 0.032 0.000 0.999 19 V HN 1.053 nan 8.190 nan 0.000 0.424 20 c N 3.267 121.934 118.600 0.112 0.000 2.341 20 c HA 0.633 5.211 4.570 0.012 0.000 0.338 20 c C 0.252 174.451 174.090 0.182 0.000 1.257 20 c CA -0.720 55.686 56.329 0.128 0.000 1.883 20 c CB 0.628 43.215 42.510 0.129 0.000 2.334 20 c HN 0.960 nan 8.230 nan 0.000 0.524 21 E N 2.252 122.531 120.200 0.131 0.000 2.145 21 E HA 0.684 5.041 4.350 0.012 0.000 0.270 21 E C -1.412 175.276 176.600 0.147 0.000 0.906 21 E CA -0.286 56.194 56.400 0.134 0.000 0.761 21 E CB 0.648 30.388 29.700 0.067 0.000 1.116 21 E HN 0.683 nan 8.360 nan 0.000 0.408 22 I N 3.522 124.231 120.570 0.232 0.000 2.512 22 I HA 0.132 4.309 4.170 0.012 0.000 0.287 22 I C 0.002 176.224 176.117 0.175 0.000 1.069 22 I CA -0.820 60.580 61.300 0.166 0.000 1.056 22 I CB 2.040 40.097 38.000 0.095 0.000 1.229 22 I HN 0.569 nan 8.210 nan 0.000 0.429 23 S N 4.779 120.537 115.700 0.096 0.000 3.447 23 S HA -0.208 4.270 4.470 0.012 0.000 0.371 23 S C 1.253 175.898 174.600 0.075 0.000 0.951 23 S CA 1.097 59.342 58.200 0.075 0.000 1.269 23 S CB -1.013 62.230 63.200 0.071 0.000 0.919 23 S HN 1.574 nan 8.310 nan 0.000 0.516 24 G N 0.455 109.290 108.800 0.058 0.000 2.162 24 G HA2 -0.296 3.671 3.960 0.012 0.000 0.260 24 G HA3 -0.296 3.671 3.960 0.012 0.000 0.260 24 G C -0.050 174.853 174.900 0.005 0.000 0.976 24 G CA 0.679 45.797 45.100 0.029 0.000 0.655 24 G HN 0.832 nan 8.290 nan 0.000 0.533 25 R N -0.868 119.641 120.500 0.015 0.000 2.750 25 R HA 0.712 5.060 4.340 0.012 0.000 0.281 25 R C -0.065 176.115 176.300 -0.202 0.000 0.972 25 R CA -0.906 55.113 56.100 -0.135 0.000 0.912 25 R CB 1.433 31.614 30.300 -0.198 0.000 1.187 25 R HN 0.158 nan 8.270 nan 0.000 0.464 26 L N 2.436 123.463 121.223 -0.327 0.000 2.343 26 L HA 0.539 4.886 4.340 0.012 0.000 0.275 26 L C -0.967 175.595 176.870 -0.514 0.000 1.056 26 L CA -0.688 54.006 54.840 -0.243 0.000 0.804 26 L CB 0.695 42.684 42.059 -0.116 0.000 1.203 26 L HN 0.488 nan 8.230 nan 0.000 0.440 27 Y N 0.255 120.561 120.300 0.009 0.000 2.553 27 Y HA 0.471 5.022 4.550 0.002 0.000 0.347 27 Y C -0.200 175.707 175.900 0.012 0.000 1.019 27 Y CA -1.030 57.077 58.100 0.012 0.000 1.032 27 Y CB 1.701 40.172 38.460 0.018 0.000 1.284 27 Y HN 0.396 nan 8.280 nan 0.000 0.466 28 R N 1.534 122.136 120.500 0.171 0.000 2.491 28 R HA 0.323 4.670 4.340 0.012 0.000 0.283 28 R C -1.090 175.277 176.300 0.111 0.000 1.072 28 R CA -0.641 55.522 56.100 0.104 0.000 1.048 28 R CB 0.534 30.878 30.300 0.073 0.000 0.983 28 R HN 0.440 nan 8.270 nan 0.000 0.450 29 L N 4.167 125.435 121.223 0.076 0.000 2.261 29 L HA 0.252 4.600 4.340 0.012 0.000 0.289 29 L C -1.110 175.789 176.870 0.048 0.000 1.059 29 L CA -0.105 54.769 54.840 0.057 0.000 0.816 29 L CB 0.683 42.762 42.059 0.033 0.000 1.191 29 L HN 0.657 nan 8.230 nan 0.000 0.431 30 c N 4.440 123.082 118.600 0.070 0.000 2.319 30 c HA 0.618 5.195 4.570 0.012 0.000 0.323 30 c C -0.124 174.015 174.090 0.081 0.000 1.277 30 c CA -0.937 55.433 56.329 0.068 0.000 1.517 30 c CB 0.063 42.623 42.510 0.083 0.000 2.206 30 c HN 0.887 nan 8.230 nan 0.000 0.486 31 c N 3.217 121.842 118.600 0.041 0.000 2.456 31 c HA 0.573 5.150 4.570 0.012 0.000 0.325 31 c C 0.831 174.957 174.090 0.060 0.000 1.217 31 c CA -0.868 55.478 56.329 0.028 0.000 1.687 31 c CB 0.869 43.378 42.510 -0.002 0.000 2.270 31 c HN 0.920 nan 8.230 nan 0.000 0.499 32 R N 0.000 120.558 120.500 0.096 0.000 0.000 32 R HA 0.000 4.347 4.340 0.012 0.000 0.000 32 R CA 0.000 56.191 56.100 0.152 0.000 0.000 32 R CB 0.000 30.408 30.300 0.180 0.000 0.000 32 R HN 0.000 nan 8.270 nan 0.000 0.000