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 3ir0_1_Y DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.797 175.800 -0.005 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 2 V N 0.930 120.842 119.914 -0.002 0.000 2.470 2 V HA 0.384 4.504 4.120 0.000 0.000 0.276 2 V C 0.364 176.459 176.094 0.001 0.000 1.040 2 V CA -0.969 61.330 62.300 -0.001 0.000 1.008 2 V CB 0.958 32.783 31.823 0.004 0.000 0.990 2 V HN 0.832 nan 8.190 nan 0.000 0.477 3 N N 3.465 122.164 118.700 -0.002 0.000 2.288 3 N HA 0.209 4.949 4.740 0.000 0.000 0.237 3 N C -0.123 175.396 175.510 0.015 0.000 1.311 3 N CA -0.215 52.834 53.050 -0.001 0.000 0.909 3 N CB 0.657 39.137 38.487 -0.011 0.000 1.167 3 N HN 0.845 nan 8.380 nan 0.000 0.476 4 Q N 0.158 119.973 119.800 0.025 0.000 2.445 4 Q HA 0.298 4.638 4.340 0.000 0.000 0.281 4 Q C -0.449 175.608 176.000 0.096 0.000 1.101 4 Q CA -0.642 55.211 55.803 0.083 0.000 0.833 4 Q CB 0.738 29.514 28.738 0.063 0.000 1.416 4 Q HN 0.538 nan 8.270 nan 0.000 0.451 5 H N 0.884 119.945 119.070 -0.014 0.000 3.125 5 H HA 0.092 4.648 4.556 0.000 0.000 0.310 5 H C -0.353 174.970 175.328 -0.007 0.000 0.980 5 H CA 0.408 56.453 56.048 -0.004 0.000 1.422 5 H CB 0.213 29.976 29.762 0.002 0.000 1.432 5 H HN 0.194 nan 8.280 nan 0.000 0.577 6 L N 4.778 126.059 121.223 0.097 0.000 2.319 6 L HA 0.295 4.635 4.340 0.000 0.000 0.281 6 L C -0.495 176.432 176.870 0.095 0.000 1.005 6 L CA -0.408 54.481 54.840 0.082 0.000 0.828 6 L CB 1.187 43.268 42.059 0.037 0.000 1.227 6 L HN 0.609 nan 8.230 nan 0.000 0.415 7 C N 1.896 121.270 119.300 0.124 0.000 2.707 7 C HA 0.926 5.386 4.460 0.000 0.000 0.313 7 C C 1.133 176.170 174.990 0.078 0.000 1.209 7 C CA -0.010 59.074 59.018 0.111 0.000 1.635 7 C CB 0.931 28.745 27.740 0.123 0.000 2.206 7 C HN 1.105 nan 8.230 nan 0.000 0.485 8 G N 2.545 111.370 108.800 0.041 0.000 2.543 8 G HA2 -0.309 3.651 3.960 0.000 0.000 0.286 8 G HA3 -0.309 3.651 3.960 0.000 0.000 0.286 8 G C 1.135 175.938 174.900 -0.161 0.000 1.153 8 G CA 0.980 46.063 45.100 -0.029 0.000 0.968 8 G HN 1.430 nan 8.290 nan 0.000 0.544 9 S N -0.503 115.077 115.700 -0.200 0.000 2.436 9 S HA -0.005 4.465 4.470 0.000 0.000 0.228 9 S C 1.775 176.226 174.600 -0.248 0.000 1.014 9 S CA 1.689 59.738 58.200 -0.252 0.000 0.950 9 S CB -0.396 62.646 63.200 -0.264 0.000 0.784 9 S HN 0.702 nan 8.310 nan 0.000 0.504 10 H N 1.463 120.492 119.070 -0.068 0.000 2.321 10 H HA 0.030 4.586 4.556 -0.000 0.000 0.300 10 H C 2.220 177.496 175.328 -0.086 0.000 1.087 10 H CA 1.512 57.524 56.048 -0.059 0.000 1.319 10 H CB -0.739 29.003 29.762 -0.033 0.000 1.379 10 H HN 0.336 nan 8.280 nan 0.000 0.501 11 L N 1.415 122.645 121.223 0.011 0.000 2.012 11 L HA -0.153 4.187 4.340 0.000 0.000 0.210 11 L C 2.504 179.253 176.870 -0.202 0.000 1.073 11 L CA 1.580 56.374 54.840 -0.077 0.000 0.748 11 L CB -0.809 41.216 42.059 -0.057 0.000 0.891 11 L HN 0.191 nan 8.230 nan 0.000 0.431 12 V N -4.005 115.732 119.914 -0.295 0.000 2.649 12 V HA -0.047 4.073 4.120 0.000 0.000 0.248 12 V C 2.252 178.225 176.094 -0.203 0.000 1.054 12 V CA 1.099 63.186 62.300 -0.355 0.000 1.073 12 V CB -0.944 30.679 31.823 -0.334 0.000 0.699 12 V HN 0.429 nan 8.190 nan 0.000 0.463 13 E N 1.604 121.744 120.200 -0.101 0.000 2.130 13 E HA -0.226 4.124 4.350 0.000 0.000 0.196 13 E C 2.380 178.982 176.600 0.004 0.000 0.998 13 E CA 1.746 58.143 56.400 -0.005 0.000 0.806 13 E CB -0.328 29.379 29.700 0.011 0.000 0.738 13 E HN 0.720 nan 8.360 nan 0.000 0.459 14 A N 1.100 123.880 122.820 -0.067 0.000 1.898 14 A HA -0.133 4.187 4.320 0.000 0.000 0.216 14 A C 2.280 179.760 177.584 -0.172 0.000 1.181 14 A CA 0.948 52.932 52.037 -0.087 0.000 0.620 14 A CB -0.591 18.360 19.000 -0.081 0.000 0.819 14 A HN 0.133 nan 8.150 nan 0.000 0.442 15 L N -1.929 119.091 121.223 -0.338 0.000 2.056 15 L HA -0.168 4.172 4.340 0.000 0.000 0.207 15 L C 2.555 179.154 176.870 -0.451 0.000 1.078 15 L CA 1.792 56.293 54.840 -0.565 0.000 0.749 15 L CB -0.599 40.730 42.059 -1.218 0.000 0.901 15 L HN 0.640 nan 8.230 nan 0.000 0.433 16 Y N 0.320 120.384 120.300 -0.394 0.000 2.053 16 Y HA -0.341 4.209 4.550 0.000 0.000 0.277 16 Y C 2.364 178.260 175.900 -0.007 0.000 1.159 16 Y CA 1.852 59.960 58.100 0.012 0.000 1.125 16 Y CB -0.521 38.014 38.460 0.125 0.000 0.969 16 Y HN 0.016 nan 8.280 nan 0.000 0.492 17 L N -0.573 120.548 121.223 -0.170 0.000 2.081 17 L HA -0.244 4.096 4.340 0.000 0.000 0.212 17 L C 2.264 179.002 176.870 -0.221 0.000 1.080 17 L CA 1.546 56.253 54.840 -0.221 0.000 0.754 17 L CB -0.416 41.631 42.059 -0.021 0.000 0.893 17 L HN 0.262 nan 8.230 nan 0.000 0.433 18 V N -1.908 117.899 119.914 -0.177 0.000 2.809 18 V HA -0.249 3.871 4.120 0.000 0.000 0.256 18 V C 1.882 177.899 176.094 -0.129 0.000 1.080 18 V CA 1.529 63.743 62.300 -0.142 0.000 1.102 18 V CB -0.071 31.670 31.823 -0.138 0.000 0.705 18 V HN 0.621 nan 8.190 nan 0.000 0.475 19 C N -1.848 117.367 119.300 -0.143 0.000 3.095 19 C HA 0.543 5.003 4.460 0.000 0.000 0.472 19 C C 2.204 177.146 174.990 -0.080 0.000 1.348 19 C CA -0.258 58.726 59.018 -0.056 0.000 2.206 19 C CB -0.303 27.478 27.740 0.069 0.000 3.088 19 C HN 0.626 nan 8.230 nan 0.000 0.599 20 G N 2.997 111.663 108.800 -0.223 0.000 2.686 20 G HA2 -0.451 3.509 3.960 0.000 0.000 0.359 20 G HA3 -0.451 3.509 3.960 0.000 0.000 0.359 20 G C 1.065 175.943 174.900 -0.037 0.000 1.222 20 G CA 1.514 46.465 45.100 -0.249 0.000 0.956 20 G HN 0.689 nan 8.290 nan 0.000 0.565 21 E N 0.832 121.017 120.200 -0.026 0.000 2.209 21 E HA -0.149 4.201 4.350 0.000 0.000 0.196 21 E C 2.439 179.054 176.600 0.025 0.000 0.993 21 E CA 1.357 57.765 56.400 0.013 0.000 0.819 21 E CB -0.221 29.482 29.700 0.005 0.000 0.745 21 E HN 0.679 nan 8.360 nan 0.000 0.477 22 R N 1.036 121.551 120.500 0.026 0.000 2.062 22 R HA 0.092 4.432 4.340 0.000 0.000 0.229 22 R C 1.192 177.529 176.300 0.060 0.000 1.128 22 R CA 0.902 57.026 56.100 0.041 0.000 0.960 22 R CB -0.207 30.117 30.300 0.041 0.000 0.855 22 R HN 0.312 nan 8.270 nan 0.000 0.432 23 G N 0.092 108.944 108.800 0.085 0.000 2.498 23 G HA2 -0.028 3.932 3.960 0.000 0.000 0.651 23 G HA3 -0.028 3.932 3.960 0.000 0.000 0.651 23 G C -0.828 174.187 174.900 0.193 0.000 1.284 23 G CA -0.396 44.757 45.100 0.087 0.000 0.950 23 G HN 0.334 nan 8.290 nan 0.000 0.511 24 F N -2.018 117.978 119.950 0.077 0.000 2.807 24 F HA 0.806 5.333 4.527 -0.000 0.000 0.316 24 F C -1.166 174.722 175.800 0.146 0.000 1.162 24 F CA -1.954 56.068 58.000 0.037 0.000 0.910 24 F CB 0.763 39.726 39.000 -0.062 0.000 1.314 24 F HN 1.352 nan 8.300 nan 0.000 0.454 25 F N 1.280 121.471 119.950 0.403 0.000 2.507 25 F HA 0.715 5.242 4.527 -0.000 0.000 0.325 25 F C -1.911 174.203 175.800 0.523 0.000 1.116 25 F CA -1.542 56.632 58.000 0.291 0.000 0.930 25 F CB 1.404 40.489 39.000 0.142 0.000 1.146 25 F HN 0.696 nan 8.300 nan 0.000 0.447 26 Y N 3.390 123.951 120.300 0.436 0.000 2.402 26 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 26 Y C -0.456 175.601 175.900 0.261 0.000 0.960 26 Y CA -1.263 57.024 58.100 0.313 0.000 1.228 26 Y CB 1.486 40.141 38.460 0.326 0.000 1.120 26 Y HN 0.813 nan 8.280 nan 0.000 0.491 27 T N 5.313 119.849 114.554 -0.031 0.000 3.504 27 T HA 0.271 4.621 4.350 0.000 0.000 0.286 27 T C -2.024 172.560 174.700 -0.193 0.000 1.530 27 T CA -1.551 60.504 62.100 -0.074 0.000 1.652 27 T CB 0.719 69.654 68.868 0.112 0.000 0.895 27 T HN 0.358 nan 8.240 nan 0.000 0.674 28 P HA -0.223 nan 4.420 nan 0.000 0.216 28 P C 1.360 178.589 177.300 -0.117 0.000 1.167 28 P CA 1.510 64.427 63.100 -0.305 0.000 0.914 28 P CB 0.123 31.630 31.700 -0.322 0.000 0.793 29 K N -0.886 119.459 120.400 -0.091 0.000 2.189 29 K HA -0.110 4.210 4.320 0.000 0.000 0.207 29 K C 1.251 177.835 176.600 -0.027 0.000 1.046 29 K CA 1.126 57.386 56.287 -0.044 0.000 0.928 29 K CB -1.521 30.958 32.500 -0.035 0.000 0.720 29 K HN 0.246 nan 8.250 nan 0.000 0.458 30 T N 0.000 114.540 114.554 -0.024 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.876 68.868 0.013 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658