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 2kbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KLPPGWEKRM SXRVYYFNHI TNASQFERPS G 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 K HA 0.000 4.334 4.320 0.024 0.000 0.191 1 K C 0.000 176.630 176.600 0.049 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.520 32.500 0.034 0.000 1.064 2 L N 4.213 125.472 121.223 0.060 0.000 2.472 2 L HA 0.252 4.644 4.340 0.087 0.000 0.260 2 L C -1.459 175.503 176.870 0.153 0.000 1.209 2 L CA -1.578 53.320 54.840 0.098 0.000 0.817 2 L CB -0.366 41.752 42.059 0.097 0.000 1.106 2 L HN 0.363 8.619 8.230 0.043 0.000 0.479 3 P HA 0.095 4.589 4.420 0.123 0.000 0.264 3 P C -2.072 175.430 177.300 0.336 0.000 1.183 3 P CA -0.431 62.788 63.100 0.198 0.000 0.763 3 P CB -0.787 30.995 31.700 0.137 0.000 0.807 4 P HA 0.095 4.764 4.420 0.416 0.000 0.328 4 P C -0.141 177.229 177.300 0.117 0.000 1.305 4 P CA -1.137 62.115 63.100 0.252 0.000 0.745 4 P CB 1.760 33.535 31.700 0.124 0.000 1.462 5 G N -2.850 105.988 108.800 0.064 0.000 2.142 5 G HA2 -0.259 3.652 3.960 -0.082 0.000 0.225 5 G HA3 -0.259 3.590 3.960 -0.186 0.000 0.225 5 G C -0.842 173.924 174.900 -0.222 0.000 1.015 5 G CA -0.299 44.734 45.100 -0.112 0.000 0.716 5 G HN 0.310 8.669 8.290 0.114 0.000 0.508 6 W N -2.117 119.011 121.300 -0.286 0.000 2.497 6 W HA 0.571 5.008 4.660 -0.621 -0.150 0.359 6 W C -0.296 175.954 176.519 -0.447 0.000 1.131 6 W CA -1.886 55.125 57.345 -0.556 0.000 1.280 6 W CB 1.877 30.755 29.460 -0.970 0.000 1.319 6 W HN -0.533 7.800 8.180 0.255 0.000 0.626 7 E N -1.528 118.562 120.200 -0.183 0.000 2.393 7 E HA 0.391 4.777 4.350 0.060 0.000 0.273 7 E C -1.648 174.985 176.600 0.056 0.000 0.918 7 E CA -1.706 54.711 56.400 0.028 0.000 0.773 7 E CB 3.939 33.787 29.700 0.247 0.000 1.275 7 E HN 0.811 8.911 8.360 -0.256 0.106 0.451 8 K N 1.253 121.764 120.400 0.185 0.000 2.174 8 K HA 0.601 5.230 4.320 0.262 -0.152 0.275 8 K C -0.047 176.529 176.600 -0.040 0.000 1.015 8 K CA -0.880 55.513 56.287 0.176 0.000 0.933 8 K CB 1.058 33.682 32.500 0.207 0.000 1.025 8 K HN 0.308 8.660 8.250 0.170 0.000 0.463 9 R N 0.713 121.032 120.500 -0.301 0.000 2.867 9 R HA 0.350 4.501 4.340 -0.316 0.000 0.268 9 R C -2.209 173.812 176.300 -0.464 0.000 1.014 9 R CA -2.322 53.436 56.100 -0.570 0.000 0.946 9 R CB 4.017 33.569 30.300 -1.247 0.000 1.208 9 R HN 1.166 9.134 8.270 -0.319 0.110 0.477 10 M N 0.472 119.953 119.600 -0.198 0.000 2.336 10 M HA 0.872 5.533 4.480 0.096 -0.124 0.342 10 M C -1.066 175.395 176.300 0.268 0.000 1.128 10 M CA -2.148 53.185 55.300 0.056 0.000 1.016 10 M CB 1.691 34.312 32.600 0.036 0.000 1.665 10 M HN 0.171 8.351 8.290 -0.183 0.000 0.445 14 V N 4.243 124.293 119.914 0.228 0.000 2.539 14 V HA 0.660 5.048 4.120 0.182 -0.159 0.292 14 V C -0.552 175.762 176.094 0.367 0.000 1.045 14 V CA -1.173 61.257 62.300 0.218 0.000 0.945 14 V CB 0.665 32.559 31.823 0.119 0.000 0.993 14 V HN 0.215 8.515 8.190 0.184 0.000 0.464 15 Y N 1.717 122.125 120.300 0.179 0.000 2.665 15 Y HA 0.364 5.028 4.550 0.191 0.000 0.336 15 Y C -3.238 172.813 175.900 0.252 0.000 1.085 15 Y CA -3.090 55.099 58.100 0.149 0.000 1.096 15 Y CB 2.125 40.516 38.460 -0.114 0.000 1.301 15 Y HN 0.752 8.942 8.280 0.032 0.110 0.493 16 Y N 0.381 120.830 120.300 0.249 0.000 2.409 16 Y HA 0.753 5.545 4.550 0.153 -0.151 0.343 16 Y C -2.324 173.934 175.900 0.597 0.000 0.973 16 Y CA -2.212 56.033 58.100 0.243 0.000 1.064 16 Y CB 4.097 42.575 38.460 0.029 0.000 1.207 16 Y HN 0.722 9.232 8.280 0.561 0.106 0.452 17 F N 5.709 125.826 119.950 0.278 0.000 2.588 17 F HA 0.825 5.734 4.527 0.344 -0.176 0.310 17 F C -2.732 173.051 175.800 -0.028 0.000 1.082 17 F CA -2.876 55.257 58.000 0.222 0.000 0.929 17 F CB 4.303 43.374 39.000 0.118 0.000 1.254 17 F HN 1.168 9.628 8.300 0.265 0.000 0.455 18 N N 4.662 122.620 118.700 -1.237 0.000 2.414 18 N HA 0.096 4.130 4.740 -1.354 -0.107 0.256 18 N C -0.195 174.427 175.510 -1.479 0.000 1.029 18 N CA -0.378 51.775 53.050 -1.495 0.000 0.948 18 N CB 1.946 39.462 38.487 -1.617 0.000 1.102 18 N HN 0.527 8.318 8.380 -0.807 0.105 0.496 19 H N 7.235 125.589 119.070 -1.194 0.000 2.491 19 H HA -0.102 4.031 4.556 -0.706 0.000 0.290 19 H C 0.663 175.763 175.328 -0.381 0.000 1.050 19 H CA 3.081 58.721 56.048 -0.680 0.000 1.309 19 H CB 0.449 30.024 29.762 -0.312 0.000 1.392 19 H HN 0.991 8.730 8.280 -0.736 0.100 0.554 20 I N -2.236 118.171 120.570 -0.273 0.000 2.810 20 I HA -0.109 4.013 4.170 -0.079 0.000 0.262 20 I C 1.190 177.172 176.117 -0.224 0.000 1.131 20 I CA 1.755 62.947 61.300 -0.181 0.000 1.453 20 I CB 1.192 39.092 38.000 -0.166 0.000 1.161 20 I HN -0.539 7.533 8.210 -0.420 -0.114 0.444 21 T N -1.987 112.362 114.554 -0.342 0.000 3.023 21 T HA 0.162 4.394 4.350 -0.196 0.000 0.253 21 T C 0.505 175.048 174.700 -0.262 0.000 1.038 21 T CA 0.311 62.238 62.100 -0.287 0.000 0.962 21 T CB 0.972 69.643 68.868 -0.329 0.000 1.018 21 T HN 0.150 8.492 8.240 -0.482 -0.391 0.521 22 N N -1.372 117.147 118.700 -0.302 0.000 2.853 22 N HA -0.497 4.303 4.740 -0.108 -0.125 0.239 22 N C -0.734 174.738 175.510 -0.063 0.000 0.967 22 N CA 1.322 54.298 53.050 -0.122 0.000 0.973 22 N CB -1.454 37.030 38.487 -0.004 0.000 1.104 22 N HN 0.171 8.294 8.380 -0.428 0.000 0.602 23 A N 0.401 123.104 122.820 -0.195 0.000 2.565 23 A HA -0.107 4.201 4.320 -0.019 0.000 0.237 23 A C -1.465 176.127 177.584 0.013 0.000 1.053 23 A CA 1.508 53.480 52.037 -0.107 0.000 0.755 23 A CB 0.761 19.663 19.000 -0.165 0.000 0.980 23 A HN -0.682 7.180 8.150 -0.283 0.118 0.506 24 S N 0.525 116.326 115.700 0.170 0.000 2.619 24 S HA 0.765 5.713 4.470 0.513 -0.170 0.280 24 S C -1.359 173.341 174.600 0.167 0.000 1.150 24 S CA -1.497 56.886 58.200 0.306 0.000 0.978 24 S CB 2.782 66.132 63.200 0.251 0.000 1.041 24 S HN -0.275 8.098 8.310 0.105 0.000 0.485 25 Q N 1.251 121.199 119.800 0.246 0.000 2.435 25 Q HA 0.426 4.699 4.340 -0.112 0.000 0.282 25 Q C -0.850 175.194 176.000 0.073 0.000 1.020 25 Q CA -0.971 54.882 55.803 0.084 0.000 0.820 25 Q CB 2.701 31.568 28.738 0.215 0.000 1.436 25 Q HN 0.784 9.350 8.270 0.493 0.000 0.395 26 F N -0.741 119.315 119.950 0.177 0.000 2.407 26 F HA -0.167 4.513 4.527 0.255 0.000 0.299 26 F C -0.164 175.699 175.800 0.105 0.000 1.097 26 F CA 2.615 60.712 58.000 0.161 0.000 1.422 26 F CB 0.113 39.164 39.000 0.085 0.000 1.067 26 F HN 0.518 8.899 8.300 0.136 0.000 0.539 27 E N -2.999 117.325 120.200 0.207 0.000 2.212 27 E HA 0.143 4.507 4.350 0.023 0.000 0.268 27 E C -0.882 175.677 176.600 -0.068 0.000 0.902 27 E CA -1.540 54.892 56.400 0.053 0.000 0.779 27 E CB 2.038 31.768 29.700 0.050 0.000 1.172 27 E HN -0.226 8.237 8.360 0.216 0.026 0.409 28 R N 2.781 123.129 120.500 -0.254 0.000 2.531 28 R HA 0.188 4.204 4.340 -0.540 0.000 0.273 28 R C -1.218 174.862 176.300 -0.366 0.000 1.070 28 R CA -1.603 54.184 56.100 -0.521 0.000 1.112 28 R CB -0.821 28.919 30.300 -0.935 0.000 1.049 28 R HN 0.065 8.192 8.270 -0.237 0.000 0.508 29 P HA 0.029 4.381 4.420 -0.113 0.000 0.302 29 P C -1.053 176.129 177.300 -0.197 0.000 1.301 29 P CA -0.598 62.368 63.100 -0.223 0.000 0.745 29 P CB 0.662 32.269 31.700 -0.155 0.000 1.331 30 S N -1.756 113.891 115.700 -0.089 0.000 2.607 30 S HA -0.106 4.312 4.470 -0.088 0.000 0.224 30 S C 1.561 176.133 174.600 -0.046 0.000 0.969 30 S CA 1.269 59.431 58.200 -0.062 0.000 0.927 30 S CB -0.178 63.011 63.200 -0.019 0.000 0.772 30 S HN 0.142 8.430 8.310 -0.037 0.000 0.533 31 G N 0.000 108.766 108.800 -0.057 0.000 5.446 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.995 3.960 0.058 0.000 0.244 31 G CA 0.000 45.114 45.100 0.023 0.000 0.502 31 G HN 0.000 8.119 8.290 -0.122 0.097 0.925