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 1k3m_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 4.528 4.527 0.002 0.000 0.279 1 F C 0.000 175.803 175.800 0.006 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.003 39.000 0.004 0.000 1.145 2 V N 1.140 121.175 119.914 0.202 0.000 2.680 2 V HA 0.472 4.647 4.120 0.093 0.000 0.309 2 V C -1.299 174.852 176.094 0.096 0.000 1.052 2 V CA -1.326 61.039 62.300 0.108 0.000 0.908 2 V CB 0.948 32.811 31.823 0.066 0.000 1.001 2 V HN 0.090 8.420 8.190 0.233 0.000 0.431 3 N N 3.164 121.910 118.700 0.077 0.000 3.134 3 N HA 0.083 4.851 4.740 0.047 0.000 0.235 3 N C -1.501 174.051 175.510 0.071 0.000 1.092 3 N CA 0.536 53.625 53.050 0.064 0.000 1.038 3 N CB 1.649 40.177 38.487 0.068 0.000 1.684 3 N HN 0.042 8.466 8.380 0.072 0.000 0.551 4 Q N 1.934 121.767 119.800 0.056 0.000 2.347 4 Q HA 0.239 4.668 4.340 0.148 0.000 0.265 4 Q C -1.140 174.957 176.000 0.161 0.000 1.024 4 Q CA -0.292 55.547 55.803 0.061 0.000 0.731 4 Q CB 0.928 29.600 28.738 -0.110 0.000 1.245 4 Q HN 0.291 8.583 8.270 0.036 0.000 0.472 5 H N -0.386 118.691 119.070 0.012 0.000 4.103 5 H HA -0.263 4.300 4.556 0.012 0.000 0.284 5 H C -1.851 173.480 175.328 0.005 0.000 0.687 5 H CA 0.420 56.474 56.048 0.009 0.000 0.806 5 H CB -0.384 29.382 29.762 0.007 0.000 1.259 5 H HN 0.308 8.906 8.280 0.530 0.000 0.315 6 L N 4.453 125.733 121.223 0.095 0.000 2.457 6 L HA 0.229 4.599 4.340 0.050 0.000 0.266 6 L C -1.568 175.324 176.870 0.037 0.000 0.979 6 L CA -0.318 54.554 54.840 0.052 0.000 0.857 6 L CB 1.262 43.341 42.059 0.034 0.000 1.213 6 L HN 0.040 8.302 8.230 0.054 0.000 0.418 7 C N 5.066 124.388 119.300 0.037 0.000 2.608 7 C HA 0.213 4.707 4.460 0.057 0.000 0.325 7 C C 0.629 175.652 174.990 0.055 0.000 1.147 7 C CA -0.901 58.146 59.018 0.049 0.000 1.359 7 C CB 2.970 30.737 27.740 0.044 0.000 1.912 7 C HN 0.435 8.685 8.230 0.034 0.000 0.466 8 G N 5.092 113.967 108.800 0.125 0.000 2.860 8 G HA2 -0.599 3.572 3.960 0.351 0.000 0.347 8 G HA3 -0.599 3.514 3.960 0.254 0.000 0.347 8 G C 0.946 175.768 174.900 -0.130 0.000 1.146 8 G CA 2.796 47.987 45.100 0.151 0.000 1.064 8 G HN 0.558 8.942 8.290 0.157 0.000 0.857 9 S N 3.637 119.266 115.700 -0.119 0.000 2.369 9 S HA -0.425 3.911 4.470 -0.224 0.000 0.225 9 S C 2.050 176.578 174.600 -0.119 0.000 1.043 9 S CA 3.125 61.236 58.200 -0.147 0.000 1.074 9 S CB -0.441 62.712 63.200 -0.078 0.000 0.962 9 S HN 0.285 8.568 8.310 -0.044 0.000 0.433 10 D N 0.302 120.666 120.400 -0.060 0.000 2.224 10 D HA -0.034 4.574 4.640 -0.053 0.000 0.205 10 D C 2.105 178.372 176.300 -0.056 0.000 0.965 10 D CA 2.223 56.198 54.000 -0.043 0.000 0.852 10 D CB -0.432 40.369 40.800 0.002 0.000 0.947 10 D HN -0.203 8.147 8.370 -0.033 0.000 0.494 11 L N -0.665 120.524 121.223 -0.056 0.000 2.313 11 L HA -0.168 4.147 4.340 -0.041 0.000 0.214 11 L C 2.072 178.849 176.870 -0.156 0.000 1.119 11 L CA 2.121 56.927 54.840 -0.057 0.000 0.809 11 L CB 0.211 42.275 42.059 0.009 0.000 0.933 11 L HN -0.815 7.147 8.230 -0.043 0.243 0.449 12 V N 1.374 121.140 119.914 -0.246 0.000 2.302 12 V HA -0.486 3.240 4.120 -0.656 0.000 0.243 12 V C 1.556 177.440 176.094 -0.349 0.000 1.036 12 V CA 4.172 66.191 62.300 -0.468 0.000 1.020 12 V CB -0.207 31.309 31.823 -0.512 0.000 0.657 12 V HN 0.731 8.569 8.190 -0.213 0.224 0.453 13 E N -0.789 119.284 120.200 -0.211 0.000 2.110 13 E HA -0.377 3.892 4.350 -0.136 0.000 0.193 13 E C 2.329 178.915 176.600 -0.024 0.000 0.988 13 E CA 3.648 59.979 56.400 -0.116 0.000 0.804 13 E CB -0.335 29.308 29.700 -0.095 0.000 0.745 13 E HN -0.417 7.824 8.360 -0.199 0.000 0.458 14 A N -1.050 121.737 122.820 -0.054 0.000 1.930 14 A HA -0.126 4.199 4.320 0.009 0.000 0.215 14 A C 1.858 179.411 177.584 -0.052 0.000 1.176 14 A CA 2.572 54.593 52.037 -0.026 0.000 0.632 14 A CB -0.597 18.384 19.000 -0.032 0.000 0.819 14 A HN -0.374 7.718 8.150 -0.085 0.008 0.445 15 L N -0.689 120.463 121.223 -0.118 0.000 1.990 15 L HA -0.508 3.771 4.340 -0.102 0.000 0.213 15 L C 1.548 178.356 176.870 -0.103 0.000 1.072 15 L CA 3.492 58.241 54.840 -0.152 0.000 0.755 15 L CB -0.180 41.680 42.059 -0.331 0.000 0.889 15 L HN -0.191 7.760 8.230 -0.152 0.188 0.432 16 Y N -0.202 119.957 120.300 -0.235 0.000 2.181 16 Y HA -0.378 4.146 4.550 -0.043 0.000 0.288 16 Y C 1.915 177.779 175.900 -0.060 0.000 1.146 16 Y CA 2.881 60.917 58.100 -0.108 0.000 1.164 16 Y CB -0.174 38.227 38.460 -0.098 0.000 0.982 16 Y HN 0.324 8.551 8.280 -0.088 0.000 0.515 17 L N -2.625 118.598 121.223 0.000 0.000 2.191 17 L HA -0.320 3.864 4.340 -0.261 0.000 0.212 17 L C 1.622 178.388 176.870 -0.173 0.000 1.103 17 L CA 2.771 57.544 54.840 -0.112 0.000 0.769 17 L CB -0.174 41.912 42.059 0.045 0.000 0.908 17 L HN -0.647 7.610 8.230 0.190 0.087 0.438 18 V N -1.071 118.761 119.914 -0.136 0.000 2.300 18 V HA -0.378 3.670 4.120 -0.120 0.000 0.241 18 V C 1.556 177.570 176.094 -0.132 0.000 1.034 18 V CA 3.790 66.016 62.300 -0.122 0.000 1.021 18 V CB 0.772 32.538 31.823 -0.095 0.000 0.662 18 V HN -0.106 7.761 8.190 -0.102 0.261 0.458 19 C N -1.819 117.408 119.300 -0.121 0.000 2.422 19 C HA -0.267 4.167 4.460 -0.044 0.000 0.286 19 C C 1.060 175.957 174.990 -0.155 0.000 1.412 19 C CA 2.013 60.983 59.018 -0.079 0.000 1.786 19 C CB -2.356 25.395 27.740 0.018 0.000 1.835 19 C HN 0.881 8.886 8.230 -0.110 0.159 0.533 20 G N 1.288 109.905 108.800 -0.306 0.000 4.230 20 G HA2 -0.576 3.112 3.960 -0.453 0.000 0.340 20 G HA3 -0.576 3.258 3.960 -0.211 0.000 0.340 20 G C -0.804 173.880 174.900 -0.360 0.000 1.315 20 G CA 2.237 47.127 45.100 -0.351 0.000 1.033 20 G HN 0.344 8.179 8.290 -0.353 0.243 0.741 21 E N 3.739 123.850 120.200 -0.149 0.000 2.508 21 E HA 0.084 4.420 4.350 -0.024 0.000 0.217 21 E C 0.347 176.965 176.600 0.029 0.000 0.896 21 E CA -0.683 55.693 56.400 -0.041 0.000 1.118 21 E CB 1.535 31.227 29.700 -0.012 0.000 1.133 21 E HN -0.076 8.207 8.360 -0.108 0.013 0.526 22 R N 1.038 121.549 120.500 0.019 0.000 2.537 22 R HA 0.004 4.379 4.340 0.058 0.000 0.280 22 R C 0.498 176.883 176.300 0.141 0.000 1.058 22 R CA 0.191 56.329 56.100 0.063 0.000 1.057 22 R CB 0.445 30.773 30.300 0.047 0.000 0.973 22 R HN -0.468 7.790 8.270 -0.020 0.000 0.438 23 G N 0.999 109.885 108.800 0.144 0.000 2.611 23 G HA2 -0.001 4.150 3.960 0.317 0.000 0.273 23 G HA3 -0.001 4.001 3.960 0.069 0.000 0.273 23 G C -1.086 173.990 174.900 0.294 0.000 1.305 23 G CA -0.534 44.684 45.100 0.195 0.000 1.010 23 G HN 0.143 8.490 8.290 0.096 0.000 0.509 24 F N -4.202 115.818 119.950 0.117 0.000 2.922 24 F HA 0.414 5.027 4.527 0.144 0.000 0.345 24 F C -1.784 174.152 175.800 0.226 0.000 1.209 24 F CA -1.731 56.360 58.000 0.151 0.000 1.018 24 F CB 1.048 40.129 39.000 0.134 0.000 1.472 24 F HN -0.468 7.576 8.300 -0.426 0.000 0.521 25 F N 1.282 121.354 119.950 0.204 0.000 2.646 25 F HA 0.321 4.782 4.527 -0.110 0.000 0.364 25 F C -1.622 174.335 175.800 0.261 0.000 1.137 25 F CA -0.257 57.784 58.000 0.068 0.000 1.085 25 F CB 0.881 39.908 39.000 0.047 0.000 1.331 25 F HN 0.015 8.708 8.300 0.656 0.000 0.472 26 Y N 5.828 125.998 120.300 -0.217 0.000 2.569 26 Y HA 0.216 4.830 4.550 0.107 0.000 0.278 26 Y C -0.481 175.251 175.900 -0.280 0.000 1.130 26 Y CA 0.535 58.624 58.100 -0.019 0.000 1.280 26 Y CB 0.543 39.172 38.460 0.281 0.000 1.379 26 Y HN 0.142 8.260 8.280 -0.270 0.000 0.508 27 T N -0.316 114.054 114.554 -0.307 0.000 2.901 27 T HA 0.258 4.342 4.350 -0.443 0.000 0.293 27 T C -1.805 172.649 174.700 -0.410 0.000 1.084 27 T CA -0.845 61.048 62.100 -0.346 0.000 1.008 27 T CB 1.126 69.982 68.868 -0.019 0.000 1.170 27 T HN -0.520 7.637 8.240 -0.139 0.000 0.509 28 K N 2.432 122.675 120.400 -0.262 0.000 2.259 28 K HA 0.549 4.752 4.320 -0.195 0.000 0.249 28 K C -1.867 174.692 176.600 -0.068 0.000 0.942 28 K CA -2.099 54.095 56.287 -0.154 0.000 0.816 28 K CB -0.381 32.104 32.500 -0.026 0.000 1.155 28 K HN -0.115 8.018 8.250 -0.194 0.000 0.428 29 P HA 0.239 4.645 4.420 -0.024 0.000 0.297 29 P C -1.210 176.085 177.300 -0.008 0.000 1.303 29 P CA -0.265 62.821 63.100 -0.023 0.000 0.753 29 P CB 0.308 31.996 31.700 -0.019 0.000 1.281 30 T N 0.000 114.551 114.554 -0.004 0.000 3.816 30 T HA 0.000 4.352 4.350 0.004 0.000 0.228 30 T CA 0.000 62.100 62.100 0.000 0.000 1.349 30 T CB 0.000 68.868 68.868 0.001 0.000 0.612 30 T HN 0.000 8.236 8.240 -0.006 0.000 0.658