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 2hfg_1_R DATA FIRST_RESID 13 DATA SEQUENCE APAPTPcNPA EcFDPLVRHc VAcGLLR 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.571 177.584 -0.022 0.000 1.274 13 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 13 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 14 P HA 0.542 nan 4.420 nan 0.000 0.266 14 P C -0.060 177.214 177.300 -0.044 0.000 1.215 14 P CA 0.667 63.753 63.100 -0.024 0.000 0.763 14 P CB 0.843 32.535 31.700 -0.012 0.000 0.806 15 A N 5.503 128.288 122.820 -0.058 0.000 2.546 15 A HA 0.324 4.644 4.320 -0.000 0.000 0.243 15 A C -1.597 175.921 177.584 -0.109 0.000 1.063 15 A CA -0.823 51.159 52.037 -0.093 0.000 0.757 15 A CB -1.035 17.915 19.000 -0.083 0.000 0.991 15 A HN 0.452 nan 8.150 nan 0.000 0.503 16 P HA 0.233 nan 4.420 nan 0.000 0.272 16 P C 0.040 177.257 177.300 -0.138 0.000 1.230 16 P CA -0.149 62.840 63.100 -0.185 0.000 0.788 16 P CB 0.221 31.627 31.700 -0.490 0.000 0.949 17 T N 3.632 118.140 114.554 -0.076 0.000 2.902 17 T HA 0.163 4.513 4.350 -0.000 0.000 0.301 17 T C -2.030 172.636 174.700 -0.057 0.000 1.012 17 T CA -0.424 61.639 62.100 -0.062 0.000 1.151 17 T CB -0.642 68.188 68.868 -0.064 0.000 0.946 17 T HN 0.333 nan 8.240 nan 0.000 0.542 18 P HA 0.215 nan 4.420 nan 0.000 0.271 18 P C -0.506 176.792 177.300 -0.004 0.000 1.220 18 P CA -0.511 62.569 63.100 -0.033 0.000 0.768 18 P CB 0.177 31.860 31.700 -0.030 0.000 0.848 19 c N 3.522 122.135 118.600 0.022 0.000 2.536 19 c HA 0.227 4.797 4.570 -0.000 0.000 0.396 19 c C 1.164 175.270 174.090 0.027 0.000 1.279 19 c CA -0.547 55.806 56.329 0.040 0.000 2.148 19 c CB -0.731 41.826 42.510 0.077 0.000 2.584 19 c HN 0.678 nan 8.230 nan 0.000 0.579 20 N N 2.858 121.574 118.700 0.027 0.000 2.317 20 N HA 0.317 5.057 4.740 -0.000 0.000 0.245 20 N C -2.937 172.587 175.510 0.023 0.000 1.294 20 N CA -1.324 51.738 53.050 0.021 0.000 0.924 20 N CB -0.783 37.717 38.487 0.021 0.000 1.186 20 N HN 0.303 nan 8.380 nan 0.000 0.495 21 P HA 0.214 nan 4.420 nan 0.000 0.268 21 P C 0.019 177.331 177.300 0.020 0.000 1.205 21 P CA 0.877 63.987 63.100 0.017 0.000 0.771 21 P CB 0.779 32.486 31.700 0.013 0.000 0.858 22 A N 1.057 123.889 122.820 0.020 0.000 3.708 22 A HA -0.189 4.131 4.320 -0.000 0.000 0.244 22 A C 0.382 177.981 177.584 0.026 0.000 0.973 22 A CA 0.786 52.835 52.037 0.020 0.000 1.599 22 A CB -2.206 16.805 19.000 0.018 0.000 0.936 22 A HN 0.571 nan 8.150 nan 0.000 0.804 23 E N -1.022 119.198 120.200 0.033 0.000 2.281 23 E HA 0.620 4.970 4.350 -0.000 0.000 0.262 23 E C -0.158 176.474 176.600 0.052 0.000 0.933 23 E CA -0.203 56.223 56.400 0.044 0.000 0.809 23 E CB 2.340 32.073 29.700 0.055 0.000 1.242 23 E HN 1.207 nan 8.360 nan 0.000 0.418 24 c N -0.672 117.966 118.600 0.064 0.000 3.323 24 c HA 0.656 5.226 4.570 -0.000 0.000 0.324 24 c C -1.195 172.971 174.090 0.127 0.000 1.428 24 c CA -1.085 55.300 56.329 0.093 0.000 1.368 24 c CB 0.203 42.757 42.510 0.074 0.000 1.731 24 c HN 0.809 nan 8.230 nan 0.000 0.455 25 F N 2.261 122.215 119.950 0.006 0.000 2.411 25 F HA 0.512 5.039 4.527 -0.000 0.000 0.355 25 F C 0.045 175.855 175.800 0.017 0.000 1.117 25 F CA 0.309 58.313 58.000 0.007 0.000 1.139 25 F CB 0.503 39.498 39.000 -0.010 0.000 1.120 25 F HN 0.789 nan 8.300 nan 0.000 0.493 26 D N 8.788 128.842 120.400 -0.576 0.000 2.412 26 D HA 0.326 4.966 4.640 -0.000 0.000 0.224 26 D C -1.976 173.948 176.300 -0.627 0.000 1.093 26 D CA -2.615 51.142 54.000 -0.406 0.000 0.850 26 D CB 1.770 42.430 40.800 -0.235 0.000 1.046 26 D HN 0.230 nan 8.370 nan 0.000 0.507 27 P HA -0.125 nan 4.420 nan 0.000 0.218 27 P C 1.567 178.810 177.300 -0.094 0.000 1.148 27 P CA 0.266 63.313 63.100 -0.088 0.000 0.822 27 P CB 0.275 32.042 31.700 0.111 0.000 0.784 28 L N -0.624 120.541 121.223 -0.097 0.000 2.079 28 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 28 L C 1.843 178.668 176.870 -0.074 0.000 1.081 28 L CA 2.013 56.815 54.840 -0.063 0.000 0.752 28 L CB -0.783 41.243 42.059 -0.055 0.000 0.896 28 L HN -0.169 nan 8.230 nan 0.000 0.433 29 V N -0.938 118.899 119.914 -0.128 0.000 3.660 29 V HA 0.152 4.272 4.120 -0.000 0.000 0.276 29 V C 0.955 176.992 176.094 -0.095 0.000 1.317 29 V CA 0.063 62.301 62.300 -0.103 0.000 1.097 29 V CB -0.520 31.237 31.823 -0.110 0.000 0.863 29 V HN 0.488 nan 8.190 nan 0.000 0.438 30 R N 1.016 121.405 120.500 -0.185 0.000 3.333 30 R HA -0.201 4.139 4.340 -0.000 0.000 0.256 30 R C 0.026 176.300 176.300 -0.043 0.000 1.010 30 R CA 0.657 56.702 56.100 -0.093 0.000 0.680 30 R CB -1.688 28.666 30.300 0.090 0.000 1.102 30 R HN 0.663 nan 8.270 nan 0.000 0.440 31 H N -1.713 117.067 119.070 -0.484 0.000 3.024 31 H HA 0.172 4.728 4.556 -0.000 0.000 0.324 31 H C -0.531 174.638 175.328 -0.265 0.000 1.347 31 H CA -0.484 55.449 56.048 -0.192 0.000 1.182 31 H CB 1.463 31.167 29.762 -0.097 0.000 1.889 31 H HN 0.193 nan 8.280 nan 0.000 0.528 32 c N 2.534 121.124 118.600 -0.016 0.000 2.676 32 c HA 0.465 5.035 4.570 -0.000 0.000 0.416 32 c C 0.540 174.752 174.090 0.205 0.000 1.299 32 c CA -0.187 56.210 56.329 0.112 0.000 2.048 32 c CB -0.555 41.998 42.510 0.072 0.000 2.713 32 c HN 0.423 nan 8.230 nan 0.000 0.624 33 V N 0.118 120.081 119.914 0.081 0.000 3.181 33 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 33 V C -0.017 176.098 176.094 0.034 0.000 1.214 33 V CA -0.956 61.372 62.300 0.048 0.000 1.053 33 V CB 1.013 32.834 31.823 -0.002 0.000 1.069 33 V HN 1.203 nan 8.190 nan 0.000 0.441 34 A N 0.023 122.855 122.820 0.021 0.000 2.531 34 A HA 0.537 4.857 4.320 -0.000 0.000 0.236 34 A C 0.121 177.713 177.584 0.014 0.000 1.062 34 A CA 0.426 52.473 52.037 0.017 0.000 0.760 34 A CB -0.591 18.414 19.000 0.009 0.000 0.995 34 A HN 1.504 nan 8.150 nan 0.000 0.501 35 c N 2.226 120.836 118.600 0.017 0.000 2.599 35 c HA 0.633 5.203 4.570 -0.000 0.000 0.354 35 c C 1.031 175.129 174.090 0.014 0.000 1.092 35 c CA -0.380 55.959 56.329 0.016 0.000 1.280 35 c CB 0.863 43.387 42.510 0.024 0.000 1.829 35 c HN 1.259 nan 8.230 nan 0.000 0.454 36 G N 1.283 110.089 108.800 0.010 0.000 2.509 36 G HA2 0.540 4.500 3.960 -0.000 0.000 0.269 36 G HA3 0.540 4.500 3.960 -0.000 0.000 0.269 36 G C -0.669 174.237 174.900 0.010 0.000 1.416 36 G CA -0.399 44.707 45.100 0.009 0.000 1.052 36 G HN 0.641 nan 8.290 nan 0.000 0.542 37 L N -0.169 121.059 121.223 0.008 0.000 2.290 37 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 37 L C -0.096 176.778 176.870 0.008 0.000 1.078 37 L CA -0.622 54.223 54.840 0.008 0.000 0.815 37 L CB 1.077 43.140 42.059 0.007 0.000 1.162 37 L HN 0.332 nan 8.230 nan 0.000 0.435 38 L N 6.342 127.570 121.223 0.009 0.000 2.367 38 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 38 L C 0.061 176.935 176.870 0.007 0.000 1.129 38 L CA 0.631 55.475 54.840 0.008 0.000 0.839 38 L CB 0.205 42.270 42.059 0.010 0.000 1.133 38 L HN 0.741 nan 8.230 nan 0.000 0.453 39 R N 0.000 120.503 120.500 0.006 0.000 2.786 39 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 39 R CA 0.000 56.103 56.100 0.005 0.000 0.921 39 R CB 0.000 30.302 30.300 0.004 0.000 0.687 39 R HN 0.000 nan 8.270 nan 0.000 0.535