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 1df6_16_A DATA FIRST_RESID 1 DATA SEQUENCE ScVYIPcTVT ALLGcScSNR VcYNGIPcAE 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 S HA 0.000 4.496 4.470 0.043 0.000 0.327 1 S C 0.000 174.627 174.600 0.044 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 c N 2.733 121.358 118.600 0.042 0.000 2.339 2 c HA 0.412 5.014 4.570 0.054 0.001 0.361 2 c C 1.585 175.690 174.090 0.026 0.000 1.378 2 c CA -2.196 54.158 56.329 0.043 0.000 1.763 2 c CB -1.883 40.650 42.510 0.037 0.000 2.632 2 c HN 0.553 8.687 8.230 0.042 0.121 0.576 3 V N 2.778 122.712 119.914 0.033 0.000 2.278 3 V HA -0.442 3.630 4.120 -0.080 0.000 0.251 3 V C 0.272 176.258 176.094 -0.179 0.000 1.062 3 V CA 3.626 65.904 62.300 -0.037 0.000 1.038 3 V CB -0.160 31.701 31.823 0.064 0.000 0.646 3 V HN 0.039 8.169 8.190 0.057 0.093 0.447 4 Y N -4.684 115.622 120.300 0.010 0.000 2.697 4 Y HA -0.059 4.495 4.550 0.007 0.000 0.268 4 Y C 0.283 176.188 175.900 0.008 0.000 1.092 4 Y CA 0.583 58.688 58.100 0.008 0.000 1.304 4 Y CB 1.853 40.317 38.460 0.006 0.000 1.446 4 Y HN -0.302 8.095 8.280 0.213 0.010 0.491 5 I N -3.575 117.105 120.570 0.183 0.000 2.892 5 I HA 0.004 4.232 4.170 0.096 0.000 0.287 5 I C -0.673 175.481 176.117 0.062 0.000 1.205 5 I CA -1.429 59.930 61.300 0.099 0.000 1.409 5 I CB -0.091 37.955 38.000 0.077 0.000 1.367 5 I HN -0.425 7.918 8.210 0.222 0.000 0.597 6 P HA -0.127 4.310 4.420 0.027 0.000 0.215 6 P C -1.089 176.230 177.300 0.032 0.000 1.157 6 P CA 1.578 64.697 63.100 0.032 0.000 0.868 6 P CB 0.411 32.127 31.700 0.027 0.000 0.788 7 c N -6.843 111.776 118.600 0.032 0.000 4.814 7 c HA 0.065 4.907 4.570 0.031 -0.254 0.323 7 c C -0.725 173.379 174.090 0.023 0.000 0.981 7 c CA 0.569 56.915 56.329 0.028 0.000 2.138 7 c CB -0.187 42.337 42.510 0.024 0.000 2.017 7 c HN -0.522 7.728 8.230 0.033 0.000 0.368 8 T N -0.190 114.376 114.554 0.020 0.000 3.830 8 T HA -0.342 4.016 4.350 0.014 0.000 0.351 8 T C -0.669 174.038 174.700 0.012 0.000 0.758 8 T CA 1.775 63.884 62.100 0.016 0.000 1.857 8 T CB -1.674 67.205 68.868 0.018 0.000 1.864 8 T HN 0.109 8.361 8.240 0.020 0.000 0.772 9 V N -2.021 117.899 119.914 0.009 0.000 3.154 9 V HA 0.112 4.234 4.120 0.004 0.000 0.221 9 V C 0.276 176.370 176.094 -0.000 0.000 1.504 9 V CA 1.935 64.238 62.300 0.005 0.000 1.243 9 V CB 2.309 34.135 31.823 0.005 0.000 1.115 9 V HN -0.482 7.669 8.190 0.011 0.046 0.481 10 T N -2.385 112.169 114.554 -0.001 0.000 3.040 10 T HA 0.243 4.587 4.350 -0.010 0.000 0.266 10 T C 0.740 175.438 174.700 -0.003 0.000 1.005 10 T CA 0.321 62.416 62.100 -0.008 0.000 0.906 10 T CB 1.657 70.513 68.868 -0.020 0.000 1.082 10 T HN -0.401 7.841 8.240 0.003 0.000 0.531 11 A N 2.693 125.515 122.820 0.004 0.000 2.070 11 A HA -0.127 4.390 4.320 0.011 -0.190 0.220 11 A C 1.952 179.539 177.584 0.006 0.000 1.159 11 A CA 2.416 54.459 52.037 0.009 0.000 0.656 11 A CB -0.883 18.125 19.000 0.013 0.000 0.800 11 A HN -0.466 7.688 8.150 0.006 0.000 0.453 12 L N -2.658 118.567 121.223 0.003 0.000 2.079 12 L HA -0.343 3.999 4.340 0.003 0.000 0.210 12 L C 1.482 178.352 176.870 0.000 0.000 1.081 12 L CA 2.658 57.499 54.840 0.002 0.000 0.752 12 L CB -0.241 41.818 42.059 -0.000 0.000 0.896 12 L HN -0.083 8.095 8.230 0.002 0.054 0.433 13 L N -7.019 114.203 121.223 -0.002 0.000 2.591 13 L HA 0.347 4.685 4.340 -0.002 0.000 0.228 13 L C 0.629 177.499 176.870 0.000 0.000 1.133 13 L CA -0.101 54.737 54.840 -0.003 0.000 0.880 13 L CB 0.380 42.434 42.059 -0.009 0.000 1.033 13 L HN -0.547 7.666 8.230 -0.004 0.015 0.450 14 G N -3.343 105.459 108.800 0.004 0.000 2.143 14 G HA2 -0.334 3.633 3.960 0.011 0.000 0.175 14 G HA3 -0.334 3.632 3.960 0.010 0.000 0.175 14 G C -1.243 173.667 174.900 0.016 0.000 1.004 14 G CA -0.554 44.552 45.100 0.010 0.000 0.671 14 G HN -0.473 7.621 8.290 0.003 0.198 0.512 15 c N 1.491 120.098 118.600 0.011 0.000 2.555 15 c HA -0.052 4.545 4.570 0.026 -0.011 0.385 15 c C -0.391 173.723 174.090 0.041 0.000 1.296 15 c CA -0.462 55.879 56.329 0.019 0.000 1.757 15 c CB -1.677 40.829 42.510 -0.007 0.000 2.445 15 c HN -0.438 7.795 8.230 0.005 0.000 0.571 16 S N 8.357 124.098 115.700 0.069 0.000 2.422 16 S HA 0.132 4.631 4.470 0.049 0.000 0.298 16 S C -0.401 174.258 174.600 0.098 0.000 1.118 16 S CA -0.406 57.836 58.200 0.070 0.000 1.083 16 S CB 0.569 63.807 63.200 0.062 0.000 0.971 16 S HN 0.135 8.384 8.310 0.084 0.111 0.478 17 c N 9.125 127.766 118.600 0.069 0.000 2.677 17 c HA -0.204 4.516 4.570 0.102 -0.089 0.398 17 c C -0.318 173.802 174.090 0.051 0.000 1.378 17 c CA 0.367 56.739 56.329 0.071 0.000 1.543 17 c CB -2.350 40.186 42.510 0.042 0.000 2.356 17 c HN 0.825 9.085 8.230 0.050 0.000 0.609 18 S N 8.722 124.463 115.700 0.068 0.000 2.454 18 S HA 0.181 4.633 4.470 -0.031 0.000 0.306 18 S C -1.315 173.274 174.600 -0.018 0.000 1.100 18 S CA -0.833 57.354 58.200 -0.021 0.000 1.087 18 S CB 2.338 65.453 63.200 -0.142 0.000 1.019 18 S HN 0.393 8.792 8.310 0.148 0.000 0.480 19 N N 3.205 121.881 118.700 -0.040 0.000 2.716 19 N HA -0.432 4.284 4.740 -0.040 0.000 0.250 19 N C -0.500 175.006 175.510 -0.006 0.000 1.033 19 N CA 0.843 53.874 53.050 -0.033 0.000 0.727 19 N CB -1.383 37.076 38.487 -0.047 0.000 0.950 19 N HN 0.615 8.966 8.380 -0.049 0.000 0.541 20 R N -7.236 113.262 120.500 -0.004 0.000 3.516 20 R HA -0.397 3.944 4.340 0.003 0.000 0.271 20 R C -1.273 175.049 176.300 0.038 0.000 1.098 20 R CA 1.052 57.153 56.100 0.003 0.000 0.732 20 R CB -1.324 28.956 30.300 -0.034 0.000 1.152 20 R HN 0.275 8.521 8.270 -0.010 0.018 0.455 21 V N -2.097 117.864 119.914 0.078 0.000 2.524 21 V HA 0.150 4.320 4.120 0.082 0.000 0.297 21 V C -1.083 175.110 176.094 0.166 0.000 1.035 21 V CA -1.073 61.302 62.300 0.126 0.000 0.867 21 V CB 3.017 34.958 31.823 0.195 0.000 1.004 21 V HN -0.312 7.784 8.190 0.078 0.140 0.426 22 c N 9.580 128.233 118.600 0.089 0.000 2.590 22 c HA -0.193 4.431 4.570 0.090 0.000 0.411 22 c C -1.712 172.423 174.090 0.074 0.000 1.420 22 c CA 2.332 58.704 56.329 0.072 0.000 1.643 22 c CB -1.593 40.928 42.510 0.018 0.000 2.528 22 c HN 0.191 8.454 8.230 0.056 0.000 0.606 23 Y N 6.563 126.862 120.300 -0.001 0.000 2.333 23 Y HA 0.021 4.570 4.550 -0.001 0.000 0.324 23 Y C -1.118 174.782 175.900 -0.001 0.000 1.033 23 Y CA 0.001 58.100 58.100 -0.001 0.000 1.224 23 Y CB 2.486 40.944 38.460 -0.003 0.000 1.120 23 Y HN -0.118 8.229 8.280 0.178 0.040 0.457 24 N N 7.062 125.782 118.700 0.034 0.000 3.209 24 N HA 0.099 4.878 4.740 0.066 0.000 0.309 24 N C 0.517 176.071 175.510 0.073 0.000 1.384 24 N CA -1.852 51.225 53.050 0.046 0.000 1.173 24 N CB -1.228 37.257 38.487 -0.003 0.000 1.460 24 N HN 0.050 8.368 8.380 -0.103 0.000 0.534 25 G N 0.619 109.524 108.800 0.174 0.000 2.498 25 G HA2 -0.371 3.688 3.960 0.166 0.000 0.229 25 G HA3 -0.371 3.650 3.960 0.102 0.000 0.229 25 G C -1.152 173.909 174.900 0.268 0.000 1.156 25 G CA 1.021 46.225 45.100 0.175 0.000 0.680 25 G HN -0.159 8.198 8.290 0.246 0.081 0.512 26 I N 2.561 123.200 120.570 0.115 0.000 2.730 26 I HA 0.465 4.723 4.170 0.146 0.000 0.298 26 I C -2.342 173.507 176.117 -0.446 0.000 1.089 26 I CA -3.916 57.364 61.300 -0.034 0.000 1.041 26 I CB 2.425 40.414 38.000 -0.018 0.000 1.235 26 I HN -0.507 7.583 8.210 0.044 0.147 0.423 27 P HA 0.084 3.743 4.420 -1.471 -0.122 0.272 27 P C -1.208 175.848 177.300 -0.407 0.000 1.254 27 P CA -0.309 62.188 63.100 -1.004 0.000 0.795 27 P CB 0.748 31.956 31.700 -0.820 0.000 1.022 28 c N -3.547 114.879 118.600 -0.289 0.000 3.613 28 c HA 0.247 4.740 4.570 -0.129 0.000 0.277 28 c C -1.228 172.804 174.090 -0.097 0.000 2.235 28 c CA -0.651 55.591 56.329 -0.146 0.000 1.657 28 c CB -0.516 41.931 42.510 -0.105 0.000 3.412 28 c HN 0.170 8.209 8.230 -0.318 0.000 0.432 29 A N 0.637 123.394 122.820 -0.104 0.000 6.643 29 A HA -0.362 3.929 4.320 -0.048 0.000 0.230 29 A C -1.131 176.435 177.584 -0.030 0.000 2.273 29 A CA 1.220 53.225 52.037 -0.054 0.000 0.690 29 A CB -0.466 18.511 19.000 -0.039 0.000 0.908 29 A HN -0.228 7.828 8.150 -0.155 0.000 0.366 30 E N 0.000 120.194 120.200 -0.010 0.000 2.725 30 E HA 0.000 4.325 4.350 0.010 0.031 0.291 30 E CA 0.000 56.403 56.400 0.006 0.000 0.976 30 E CB 0.000 29.702 29.700 0.003 0.000 0.812 30 E HN 0.000 8.355 8.360 -0.009 0.000 0.440