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 1hp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LLAcLFGNGR cSSNRDccEL TPVcKRGScV SS 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 L HA 0.000 4.345 4.340 0.008 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 L N 4.400 125.631 121.223 0.012 0.000 2.568 2 L HA 0.247 4.596 4.340 0.015 0.000 0.262 2 L C -0.709 176.173 176.870 0.021 0.000 0.980 2 L CA 0.929 55.778 54.840 0.016 0.000 0.882 2 L CB 1.364 43.432 42.059 0.015 0.000 1.198 2 L HN 0.275 8.512 8.230 0.012 0.000 0.425 3 A N 4.974 127.807 122.820 0.022 0.000 3.232 3 A HA 0.223 4.560 4.320 0.029 0.000 0.312 3 A C -1.940 175.666 177.584 0.036 0.000 1.185 3 A CA -0.413 51.640 52.037 0.027 0.000 1.011 3 A CB -0.451 18.560 19.000 0.018 0.000 1.096 3 A HN 0.250 8.412 8.150 0.020 0.000 0.543 4 c N -0.051 118.579 118.600 0.050 0.000 3.102 4 c HA 0.107 4.728 4.570 0.086 0.000 0.386 4 c C -1.694 172.445 174.090 0.083 0.000 1.065 4 c CA -0.396 55.975 56.329 0.070 0.000 1.299 4 c CB -1.313 41.228 42.510 0.051 0.000 1.660 4 c HN 0.009 8.267 8.230 0.047 0.000 0.517 5 L N 1.537 122.840 121.223 0.133 0.000 3.202 5 L HA 0.581 4.945 4.340 0.041 0.000 0.278 5 L C -1.196 175.732 176.870 0.096 0.000 1.268 5 L CA -0.192 54.704 54.840 0.093 0.000 1.034 5 L CB 0.085 42.192 42.059 0.081 0.000 1.407 5 L HN 0.167 8.507 8.230 0.182 0.000 0.581 6 F N 1.474 121.424 119.950 -0.000 0.000 2.043 6 F HA 0.219 4.746 4.527 -0.000 0.000 0.236 6 F C 1.057 176.857 175.800 -0.000 0.000 1.117 6 F CA 1.062 59.062 58.000 -0.000 0.000 1.263 6 F CB 2.106 41.106 39.000 -0.000 0.000 1.642 6 F HN -0.684 7.700 8.300 0.243 0.062 0.518 7 G N -0.527 108.415 108.800 0.237 0.000 2.171 7 G HA2 -0.415 3.604 3.960 0.098 0.000 0.238 7 G HA3 -0.415 3.591 3.960 0.077 0.000 0.238 7 G C -1.448 173.529 174.900 0.127 0.000 1.039 7 G CA 0.242 45.415 45.100 0.122 0.000 0.759 7 G HN 0.163 8.624 8.290 0.285 0.000 0.501 8 N N -1.855 116.962 118.700 0.194 0.000 3.278 8 N HA 0.163 4.964 4.740 0.101 0.000 0.307 8 N C -1.110 174.460 175.510 0.101 0.000 1.551 8 N CA -0.799 52.345 53.050 0.156 0.000 0.794 8 N CB 1.948 40.573 38.487 0.230 0.000 1.770 8 N HN -0.376 8.162 8.380 0.263 0.000 0.612 9 G N -1.925 106.916 108.800 0.068 0.000 3.690 9 G HA2 0.231 4.191 3.960 -0.000 0.000 0.283 9 G HA3 0.231 4.201 3.960 0.016 0.000 0.283 9 G C -1.812 173.087 174.900 -0.002 0.000 1.057 9 G CA -0.283 44.827 45.100 0.018 0.000 0.821 9 G HN 0.364 8.701 8.290 0.078 0.000 0.526 10 R N -2.664 117.843 120.500 0.013 0.000 2.621 10 R HA 0.741 5.255 4.340 -0.032 -0.192 0.292 10 R C -1.322 174.887 176.300 -0.152 0.000 0.969 10 R CA -2.051 54.041 56.100 -0.012 0.000 0.887 10 R CB 2.214 32.556 30.300 0.069 0.000 1.180 10 R HN -0.891 7.351 8.270 0.072 0.071 0.450 11 c N -0.465 118.019 118.600 -0.194 0.000 3.336 11 c HA 0.478 4.705 4.570 -0.572 0.000 0.339 11 c C -1.623 172.369 174.090 -0.163 0.000 1.468 11 c CA -1.540 54.573 56.329 -0.360 0.000 1.287 11 c CB 3.109 45.357 42.510 -0.436 0.000 1.682 11 c HN 0.132 8.174 8.230 -0.116 0.118 0.451 12 S N -0.561 115.049 115.700 -0.150 0.000 2.780 12 S HA 0.138 4.579 4.470 -0.048 0.000 0.248 12 S C -0.806 173.757 174.600 -0.062 0.000 1.036 12 S CA -0.409 57.753 58.200 -0.062 0.000 1.061 12 S CB -0.074 63.120 63.200 -0.010 0.000 1.037 12 S HN 0.380 8.555 8.310 -0.225 0.000 0.584 13 S N -2.463 113.180 115.700 -0.096 0.000 2.686 13 S HA -0.011 4.426 4.470 -0.055 0.000 0.273 13 S C -0.371 174.176 174.600 -0.089 0.000 1.060 13 S CA -0.340 57.818 58.200 -0.070 0.000 0.845 13 S CB 0.070 63.243 63.200 -0.043 0.000 1.086 13 S HN -0.842 7.379 8.310 -0.147 0.000 0.461 14 N N 3.476 122.138 118.700 -0.063 0.000 2.104 14 N HA -0.261 4.512 4.740 -0.072 -0.076 0.190 14 N C 1.881 177.352 175.510 -0.064 0.000 1.024 14 N CA 3.104 56.117 53.050 -0.062 0.000 0.853 14 N CB -0.166 38.297 38.487 -0.039 0.000 1.008 14 N HN 0.509 8.860 8.380 -0.047 0.000 0.424 15 R N -3.654 116.818 120.500 -0.047 0.000 2.316 15 R HA -0.150 4.176 4.340 -0.024 0.000 0.202 15 R C 0.398 176.672 176.300 -0.043 0.000 1.029 15 R CA 1.471 57.553 56.100 -0.030 0.000 1.018 15 R CB 0.010 30.305 30.300 -0.008 0.000 0.888 15 R HN -0.782 7.464 8.270 -0.039 0.000 0.471 16 D N -1.983 118.352 120.400 -0.108 0.000 2.349 16 D HA 0.037 4.643 4.640 -0.056 0.000 0.224 16 D C -0.413 175.633 176.300 -0.423 0.000 1.029 16 D CA 1.814 55.680 54.000 -0.223 0.000 0.879 16 D CB 0.667 41.276 40.800 -0.318 0.000 0.906 16 D HN -0.545 7.558 8.370 -0.113 0.199 0.528 17 c N -3.376 115.084 118.600 -0.233 0.000 2.484 17 c HA 0.182 4.569 4.570 -0.305 0.000 0.409 17 c C -0.083 173.983 174.090 -0.040 0.000 1.434 17 c CA -0.731 55.485 56.329 -0.188 0.000 1.913 17 c CB 1.397 43.825 42.510 -0.137 0.000 2.028 17 c HN -0.750 7.316 8.230 -0.151 0.074 0.516 18 c N 0.199 118.797 118.600 -0.003 0.000 2.464 18 c HA 0.065 4.741 4.570 0.053 -0.075 0.398 18 c C 0.282 174.380 174.090 0.013 0.000 1.451 18 c CA -0.189 56.160 56.329 0.033 0.000 1.986 18 c CB 2.106 44.647 42.510 0.051 0.000 2.004 18 c HN -0.049 8.169 8.230 -0.020 0.000 0.530 19 E N 2.508 122.718 120.200 0.018 0.000 2.051 19 E HA -0.348 4.006 4.350 0.006 0.000 0.192 19 E C 1.676 178.278 176.600 0.005 0.000 0.991 19 E CA 2.870 59.276 56.400 0.009 0.000 0.799 19 E CB 0.215 29.922 29.700 0.012 0.000 0.748 19 E HN 0.089 8.464 8.360 0.026 0.000 0.449 20 L N -10.851 110.377 121.223 0.007 0.000 2.261 20 L HA -0.125 4.217 4.340 0.003 0.000 0.216 20 L C -0.919 175.950 176.870 -0.002 0.000 1.114 20 L CA 1.166 56.009 54.840 0.004 0.000 0.777 20 L CB -0.562 41.502 42.059 0.008 0.000 0.910 20 L HN -0.208 8.029 8.230 0.013 0.000 0.440 21 T N -6.890 107.660 114.554 -0.007 0.000 3.068 21 T HA 0.387 4.815 4.350 -0.017 -0.088 0.364 21 T C -1.699 172.985 174.700 -0.027 0.000 1.161 21 T CA -3.688 58.401 62.100 -0.019 0.000 1.155 21 T CB 1.457 70.309 68.868 -0.026 0.000 1.060 21 T HN -0.747 7.319 8.240 -0.003 0.172 0.513 22 P HA 0.148 4.553 4.420 -0.025 0.000 0.257 22 P C -1.652 175.629 177.300 -0.032 0.000 1.325 22 P CA -0.354 62.732 63.100 -0.024 0.000 0.850 22 P CB 0.893 32.584 31.700 -0.015 0.000 1.324 23 V N 0.147 120.038 119.914 -0.038 0.000 2.823 23 V HA 0.205 4.301 4.120 -0.039 0.000 0.312 23 V C -2.101 173.958 176.094 -0.058 0.000 1.072 23 V CA -1.547 60.728 62.300 -0.041 0.000 0.937 23 V CB 3.663 35.468 31.823 -0.031 0.000 1.013 23 V HN -0.543 7.538 8.190 -0.038 0.086 0.430 24 c N 6.654 125.218 118.600 -0.060 0.000 2.801 24 c HA 0.415 5.086 4.570 -0.085 -0.151 0.296 24 c C -1.134 172.922 174.090 -0.056 0.000 1.054 24 c CA -1.399 54.884 56.329 -0.077 0.000 1.442 24 c CB -0.468 41.980 42.510 -0.104 0.000 1.860 24 c HN 0.361 8.769 8.230 -0.050 -0.208 0.459 25 K N 6.837 127.209 120.400 -0.046 0.000 2.203 25 K HA 0.297 4.597 4.320 -0.032 0.000 0.251 25 K C 0.255 176.836 176.600 -0.031 0.000 0.944 25 K CA -1.268 54.999 56.287 -0.033 0.000 0.829 25 K CB 2.804 35.289 32.500 -0.026 0.000 1.125 25 K HN -0.089 8.133 8.250 -0.047 0.000 0.430 26 R N 4.053 124.538 120.500 -0.025 0.000 3.758 26 R HA -0.350 3.981 4.340 -0.016 0.000 0.299 26 R C -0.142 176.144 176.300 -0.023 0.000 1.182 26 R CA 0.378 56.466 56.100 -0.020 0.000 0.809 26 R CB -0.885 29.405 30.300 -0.016 0.000 1.249 26 R HN 1.102 9.358 8.270 -0.023 0.000 0.497 27 G N -4.712 104.068 108.800 -0.033 0.000 2.249 27 G HA2 -0.411 3.647 3.960 -0.053 0.000 0.273 27 G HA3 -0.411 3.533 3.960 -0.026 0.000 0.273 27 G C -0.685 174.187 174.900 -0.047 0.000 1.036 27 G CA 0.215 45.291 45.100 -0.040 0.000 0.824 27 G HN 0.532 8.772 8.290 -0.036 0.029 0.504 28 S N -1.177 114.492 115.700 -0.052 0.000 2.619 28 S HA 0.452 5.101 4.470 -0.052 -0.210 0.280 28 S C -0.836 173.725 174.600 -0.064 0.000 1.150 28 S CA -0.753 57.417 58.200 -0.050 0.000 0.978 28 S CB 3.326 66.509 63.200 -0.028 0.000 1.041 28 S HN -0.524 7.625 8.310 -0.051 0.131 0.485 29 c N 5.469 124.021 118.600 -0.080 0.000 2.662 29 c HA 0.427 5.136 4.570 -0.095 -0.196 0.420 29 c C -0.016 174.046 174.090 -0.047 0.000 1.314 29 c CA 0.748 57.028 56.329 -0.082 0.000 1.963 29 c CB -0.853 41.600 42.510 -0.096 0.000 2.686 29 c HN 0.508 8.568 8.230 -0.082 0.121 0.609 30 V N 1.277 121.166 119.914 -0.041 0.000 3.178 30 V HA 0.405 4.513 4.120 -0.021 0.000 0.302 30 V C -1.287 174.793 176.094 -0.023 0.000 1.262 30 V CA -2.222 60.062 62.300 -0.026 0.000 1.030 30 V CB 3.145 34.954 31.823 -0.024 0.000 1.074 30 V HN 0.300 8.461 8.190 -0.049 0.000 0.438 31 S N 3.912 119.602 115.700 -0.015 0.000 2.849 31 S HA 0.072 4.534 4.470 -0.014 0.000 0.244 31 S C -0.439 174.154 174.600 -0.012 0.000 1.297 31 S CA -1.397 56.795 58.200 -0.012 0.000 1.241 31 S CB -1.120 62.075 63.200 -0.008 0.000 0.958 31 S HN 0.330 8.632 8.310 -0.013 0.000 0.489 32 S N 0.000 115.691 115.700 -0.015 0.000 0.000 32 S HA 0.000 4.461 4.470 -0.015 0.000 0.000 32 S CA 0.000 58.192 58.200 -0.013 0.000 0.000 32 S CB 0.000 63.194 63.200 -0.011 0.000 0.000 32 S HN 0.000 8.208 8.310 -0.018 0.091 0.000