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 2qpe_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 0.695 120.893 120.200 -0.003 0.000 2.580 3 E HA 0.358 4.707 4.350 -0.001 0.000 0.178 3 E C -0.733 175.865 176.600 -0.003 0.000 0.738 3 E CA -0.901 55.497 56.400 -0.003 0.000 0.967 3 E CB 0.739 30.437 29.700 -0.003 0.000 1.942 3 E HN -0.016 nan 8.360 nan 0.000 0.376 4 K N 2.913 123.311 120.400 -0.003 0.000 2.276 4 K HA 0.194 4.513 4.320 -0.001 0.000 0.283 4 K C -2.000 174.598 176.600 -0.004 0.000 1.044 4 K CA -1.410 54.874 56.287 -0.004 0.000 0.944 4 K CB 0.528 33.026 32.500 -0.004 0.000 1.012 4 K HN 0.057 nan 8.250 nan 0.000 0.472 5 P HA 0.014 nan 4.420 nan 0.000 0.228 5 P C -0.346 176.952 177.300 -0.005 0.000 1.748 5 P CA -0.128 62.969 63.100 -0.005 0.000 0.909 5 P CB -0.022 31.675 31.700 -0.005 0.000 1.882 6 K N -0.302 120.096 120.400 -0.004 0.000 2.107 6 K HA -0.234 4.086 4.320 -0.001 0.000 0.211 6 K C 1.995 178.593 176.600 -0.003 0.000 1.049 6 K CA 1.959 58.244 56.287 -0.003 0.000 0.927 6 K CB -1.684 30.815 32.500 -0.002 0.000 0.714 6 K HN 0.163 nan 8.250 nan 0.000 0.452 7 G N 1.482 110.281 108.800 -0.003 0.000 2.586 7 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 7 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 7 G C 1.828 176.726 174.900 -0.004 0.000 1.216 7 G CA 1.770 46.869 45.100 -0.003 0.000 0.786 7 G HN 0.528 nan 8.290 nan 0.000 0.583 8 A N 0.266 123.083 122.820 -0.005 0.000 1.948 8 A HA -0.003 4.317 4.320 -0.001 0.000 0.220 8 A C 2.502 180.081 177.584 -0.008 0.000 1.177 8 A CA 1.705 53.738 52.037 -0.007 0.000 0.636 8 A CB -0.390 18.606 19.000 -0.008 0.000 0.815 8 A HN 0.402 nan 8.150 nan 0.000 0.449 9 L N -1.019 120.200 121.223 -0.007 0.000 1.988 9 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 9 L C 3.111 179.977 176.870 -0.006 0.000 1.071 9 L CA 1.026 55.862 54.840 -0.008 0.000 0.744 9 L CB -0.799 41.255 42.059 -0.007 0.000 0.893 9 L HN 0.391 nan 8.230 nan 0.000 0.433 10 A N 0.192 123.010 122.820 -0.004 0.000 1.929 10 A HA -0.255 4.065 4.320 -0.001 0.000 0.221 10 A C 2.253 179.835 177.584 -0.003 0.000 1.211 10 A CA 2.630 54.666 52.037 -0.002 0.000 0.657 10 A CB -1.280 17.719 19.000 -0.000 0.000 0.827 10 A HN 0.266 nan 8.150 nan 0.000 0.462 11 V N 0.171 120.082 119.914 -0.005 0.000 2.913 11 V HA -0.200 3.920 4.120 -0.001 0.000 0.260 11 V C 2.123 178.210 176.094 -0.011 0.000 1.098 11 V CA 1.805 64.101 62.300 -0.007 0.000 1.121 11 V CB -1.041 30.778 31.823 -0.008 0.000 0.714 11 V HN 0.776 nan 8.190 nan 0.000 0.487 12 I N -4.008 116.555 120.570 -0.011 0.000 4.070 12 I HA 0.149 4.319 4.170 -0.001 0.000 0.328 12 I C 1.997 178.105 176.117 -0.014 0.000 1.298 12 I CA 0.389 61.679 61.300 -0.016 0.000 1.173 12 I CB -0.043 37.946 38.000 -0.018 0.000 1.051 12 I HN 0.111 nan 8.210 nan 0.000 0.409 13 L N 1.351 122.569 121.223 -0.009 0.000 1.961 13 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 13 L C 2.729 179.599 176.870 0.000 0.000 1.075 13 L CA 1.940 56.777 54.840 -0.004 0.000 0.749 13 L CB -0.222 41.837 42.059 -0.001 0.000 0.890 13 L HN 0.152 nan 8.230 nan 0.000 0.433 14 V N 0.600 120.516 119.914 0.003 0.000 2.252 14 V HA -0.376 3.744 4.120 -0.001 0.000 0.255 14 V C 2.533 178.630 176.094 0.004 0.000 1.071 14 V CA 2.078 64.384 62.300 0.009 0.000 1.050 14 V CB -1.030 30.797 31.823 0.008 0.000 0.654 14 V HN 0.488 nan 8.190 nan 0.000 0.448 15 L N 0.582 121.799 121.223 -0.010 0.000 1.929 15 L HA -0.230 4.110 4.340 -0.001 0.000 0.229 15 L C 2.458 179.315 176.870 -0.022 0.000 1.086 15 L CA 2.942 57.767 54.840 -0.025 0.000 0.798 15 L CB -1.732 40.309 42.059 -0.030 0.000 0.898 15 L HN 0.399 nan 8.230 nan 0.000 0.436 16 T N 0.231 114.773 114.554 -0.020 0.000 2.774 16 T HA -0.272 4.078 4.350 -0.001 0.000 0.264 16 T C 1.905 176.608 174.700 0.004 0.000 1.037 16 T CA 2.195 64.285 62.100 -0.017 0.000 1.152 16 T CB -0.428 68.428 68.868 -0.020 0.000 0.842 16 T HN 0.368 nan 8.240 nan 0.000 0.483 17 L N -0.146 121.088 121.223 0.018 0.000 2.202 17 L HA -0.000 4.340 4.340 -0.001 0.000 0.205 17 L C 2.901 179.819 176.870 0.079 0.000 1.083 17 L CA 0.934 55.800 54.840 0.044 0.000 0.790 17 L CB -0.670 41.414 42.059 0.041 0.000 0.942 17 L HN 0.194 nan 8.230 nan 0.000 0.452 18 T N 0.429 115.023 114.554 0.067 0.000 2.720 18 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 18 T C 1.931 176.697 174.700 0.110 0.000 1.037 18 T CA 1.362 63.528 62.100 0.109 0.000 1.144 18 T CB -0.208 68.665 68.868 0.007 0.000 0.864 18 T HN 0.159 nan 8.240 nan 0.000 0.444 19 I N 0.720 121.300 120.570 0.016 0.000 2.151 19 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 19 I C 2.294 178.510 176.117 0.164 0.000 1.080 19 I CA 1.338 62.657 61.300 0.033 0.000 1.339 19 I CB -0.350 37.639 38.000 -0.018 0.000 1.039 19 I HN 0.236 nan 8.210 nan 0.000 0.409 20 L N -0.524 120.779 121.223 0.133 0.000 1.988 20 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 20 L C 2.650 179.659 176.870 0.232 0.000 1.071 20 L CA 1.066 56.005 54.840 0.164 0.000 0.744 20 L CB -0.909 41.203 42.059 0.088 0.000 0.893 20 L HN 0.067 nan 8.230 nan 0.000 0.433 21 V N 0.251 120.293 119.914 0.213 0.000 2.236 21 V HA -0.382 3.738 4.120 -0.001 0.000 0.255 21 V C 2.400 178.650 176.094 0.260 0.000 1.068 21 V CA 2.488 64.916 62.300 0.214 0.000 1.044 21 V CB -0.604 31.346 31.823 0.213 0.000 0.653 21 V HN 0.195 nan 8.190 nan 0.000 0.448 22 F N -1.874 118.141 119.950 0.109 0.000 2.134 22 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 22 F C 2.096 177.979 175.800 0.137 0.000 1.097 22 F CA 1.879 59.943 58.000 0.106 0.000 1.264 22 F CB -0.726 38.336 39.000 0.104 0.000 1.001 22 F HN 0.235 nan 8.300 nan 0.000 0.479 23 W N -0.158 121.278 121.300 0.225 0.000 2.408 23 W HA -0.122 4.537 4.660 -0.001 0.000 0.311 23 W C 2.085 178.672 176.519 0.113 0.000 1.190 23 W CA 0.896 58.319 57.345 0.131 0.000 1.321 23 W CB -0.333 29.160 29.460 0.055 0.000 1.143 23 W HN -0.168 nan 8.180 nan 0.000 0.501 24 L N 0.764 122.238 121.223 0.418 0.000 1.970 24 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 24 L C 2.693 179.678 176.870 0.190 0.000 1.071 24 L CA 2.373 57.391 54.840 0.296 0.000 0.751 24 L CB -1.930 40.266 42.059 0.228 0.000 0.889 24 L HN 0.205 nan 8.230 nan 0.000 0.432 25 G N -0.890 107.989 108.800 0.131 0.000 2.574 25 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.220 25 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.220 25 G C 1.725 176.645 174.900 0.033 0.000 1.173 25 G CA 1.526 46.661 45.100 0.058 0.000 0.772 25 G HN 0.294 nan 8.290 nan 0.000 0.585 26 V N -0.414 119.492 119.914 -0.014 0.000 2.244 26 V HA -0.163 3.956 4.120 -0.001 0.000 0.244 26 V C 2.195 178.277 176.094 -0.020 0.000 1.042 26 V CA 1.871 64.136 62.300 -0.059 0.000 1.006 26 V CB -0.821 30.930 31.823 -0.119 0.000 0.641 26 V HN 0.417 nan 8.190 nan 0.000 0.446 27 Y N 1.002 121.115 120.300 -0.311 0.000 2.024 27 Y HA -0.467 4.083 4.550 -0.001 0.000 0.257 27 Y C 2.391 178.388 175.900 0.161 0.000 1.233 27 Y CA 2.408 60.404 58.100 -0.174 0.000 1.087 27 Y CB -1.154 37.195 38.460 -0.186 0.000 0.905 27 Y HN 0.215 nan 8.280 nan 0.000 0.503 28 A N -0.586 122.398 122.820 0.274 0.000 1.863 28 A HA -0.327 3.993 4.320 -0.001 0.000 0.218 28 A C 2.416 180.092 177.584 0.153 0.000 1.233 28 A CA 3.370 55.533 52.037 0.210 0.000 0.655 28 A CB -1.585 17.498 19.000 0.138 0.000 0.839 28 A HN 0.389 nan 8.150 nan 0.000 0.454 29 V N -0.883 119.080 119.914 0.081 0.000 2.250 29 V HA -0.347 3.773 4.120 -0.001 0.000 0.250 29 V C 2.291 178.389 176.094 0.006 0.000 1.060 29 V CA 2.598 64.917 62.300 0.032 0.000 1.030 29 V CB -1.301 30.525 31.823 0.005 0.000 0.643 29 V HN 0.606 nan 8.190 nan 0.000 0.445 30 F N 0.506 120.360 119.950 -0.159 0.000 2.063 30 F HA -0.309 4.218 4.527 -0.000 0.000 0.297 30 F C 1.982 177.581 175.800 -0.335 0.000 1.099 30 F CA 2.052 59.873 58.000 -0.298 0.000 1.220 30 F CB -0.582 38.137 39.000 -0.468 0.000 0.972 30 F HN 0.121 nan 8.300 nan 0.000 0.487 31 F N 0.280 120.139 119.950 -0.151 0.000 2.039 31 F HA -0.065 4.462 4.527 -0.001 0.000 0.294 31 F C 2.713 178.395 175.800 -0.198 0.000 1.130 31 F CA 1.576 59.446 58.000 -0.218 0.000 1.189 31 F CB -1.564 37.362 39.000 -0.123 0.000 0.983 31 F HN 0.070 nan 8.300 nan 0.000 0.471 32 A N 0.147 123.011 122.820 0.072 0.000 1.997 32 A HA -0.329 3.991 4.320 -0.001 0.000 0.226 32 A C 1.936 179.478 177.584 -0.070 0.000 1.327 32 A CA 2.577 54.614 52.037 -0.001 0.000 0.693 32 A CB -0.991 18.009 19.000 0.000 0.000 0.832 32 A HN 0.503 nan 8.150 nan 0.000 0.497 33 R N -0.854 119.555 120.500 -0.151 0.000 2.552 33 R HA 0.308 4.648 4.340 -0.001 0.000 0.314 33 R C 0.799 176.920 176.300 -0.298 0.000 1.041 33 R CA 0.187 56.173 56.100 -0.191 0.000 1.076 33 R CB 0.453 30.643 30.300 -0.183 0.000 1.290 33 R HN 0.465 nan 8.270 nan 0.000 0.563 34 G N 0.000 108.605 108.800 -0.325 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 34 G CA 0.000 44.859 45.100 -0.402 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925