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 1vq8_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.053 176.117 -0.107 0.000 1.063 12 I CA 0.000 61.249 61.300 -0.086 0.000 1.566 12 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 13 P HA 0.017 nan 4.420 nan 0.000 0.264 13 P C 0.833 178.010 177.300 -0.205 0.000 1.179 13 P CA 0.532 63.552 63.100 -0.134 0.000 0.763 13 P CB 0.759 32.337 31.700 -0.203 0.000 0.806 14 E N 1.594 121.765 120.200 -0.047 0.000 2.208 14 E HA -0.127 4.223 4.350 0.000 0.000 0.193 14 E C 1.560 178.152 176.600 -0.013 0.000 0.988 14 E CA 0.714 57.099 56.400 -0.026 0.000 0.828 14 E CB -0.172 29.552 29.700 0.041 0.000 0.763 14 E HN 0.715 nan 8.360 nan 0.000 0.478 15 W N 1.500 122.800 121.300 -0.000 0.000 2.467 15 W HA -0.027 4.633 4.660 -0.000 0.000 0.275 15 W C 1.078 177.597 176.519 -0.000 0.000 1.239 15 W CA 0.407 57.752 57.345 -0.000 0.000 1.266 15 W CB -0.321 29.139 29.460 -0.000 0.000 1.112 15 W HN -0.108 nan 8.180 nan 0.000 0.576 16 K N 0.801 120.603 120.400 -0.998 0.000 2.167 16 K HA -0.073 4.247 4.320 0.000 0.000 0.203 16 K C 2.274 178.651 176.600 -0.372 0.000 1.052 16 K CA 1.222 56.952 56.287 -0.928 0.000 0.956 16 K CB -0.187 31.694 32.500 -1.031 0.000 0.735 16 K HN 0.211 nan 8.250 nan 0.000 0.451 17 Q N 0.737 120.377 119.800 -0.267 0.000 2.123 17 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 17 Q C 1.645 177.602 176.000 -0.071 0.000 0.966 17 Q CA 1.140 56.860 55.803 -0.138 0.000 0.845 17 Q CB 0.168 28.844 28.738 -0.104 0.000 0.907 17 Q HN 0.349 nan 8.270 nan 0.000 0.439 18 E N 0.382 120.561 120.200 -0.034 0.000 2.208 18 E HA -0.183 4.167 4.350 0.000 0.000 0.193 18 E C 1.731 178.348 176.600 0.029 0.000 0.988 18 E CA 0.677 57.087 56.400 0.017 0.000 0.828 18 E CB 0.176 29.913 29.700 0.061 0.000 0.763 18 E HN 0.216 nan 8.360 nan 0.000 0.478 19 E N 0.875 121.094 120.200 0.031 0.000 2.015 19 E HA -0.156 4.194 4.350 0.000 0.000 0.191 19 E C 2.033 178.640 176.600 0.012 0.000 0.991 19 E CA 1.193 57.625 56.400 0.054 0.000 0.802 19 E CB -0.251 29.500 29.700 0.084 0.000 0.759 19 E HN -0.018 nan 8.360 nan 0.000 0.447 20 V N 1.899 121.796 119.914 -0.028 0.000 2.250 20 V HA -0.328 3.792 4.120 0.000 0.000 0.250 20 V C 1.921 178.007 176.094 -0.013 0.000 1.060 20 V CA 2.380 64.663 62.300 -0.028 0.000 1.030 20 V CB -0.720 31.072 31.823 -0.051 0.000 0.643 20 V HN 0.368 nan 8.190 nan 0.000 0.445 21 D N 0.077 120.469 120.400 -0.013 0.000 2.178 21 D HA -0.128 4.512 4.640 0.000 0.000 0.201 21 D C 2.156 178.458 176.300 0.004 0.000 0.980 21 D CA 1.611 55.608 54.000 -0.005 0.000 0.842 21 D CB -0.144 40.653 40.800 -0.005 0.000 0.948 21 D HN 0.510 nan 8.370 nan 0.000 0.472 22 A N 0.628 123.455 122.820 0.013 0.000 1.929 22 A HA -0.048 4.272 4.320 0.000 0.000 0.216 22 A C 2.334 179.928 177.584 0.017 0.000 1.176 22 A CA 0.485 52.533 52.037 0.019 0.000 0.628 22 A CB -0.425 18.595 19.000 0.032 0.000 0.816 22 A HN 0.137 nan 8.150 nan 0.000 0.444 23 I N -0.402 120.177 120.570 0.015 0.000 2.233 23 I HA -0.171 3.999 4.170 0.000 0.000 0.243 23 I C 2.230 178.351 176.117 0.007 0.000 1.093 23 I CA 0.930 62.237 61.300 0.013 0.000 1.380 23 I CB -0.318 37.689 38.000 0.012 0.000 1.067 23 I HN 0.113 nan 8.210 nan 0.000 0.413 24 V N 0.831 120.747 119.914 0.003 0.000 2.568 24 V HA -0.294 3.826 4.120 0.000 0.000 0.253 24 V C 2.435 178.530 176.094 0.002 0.000 1.072 24 V CA 1.966 64.266 62.300 -0.000 0.000 1.084 24 V CB -0.700 31.120 31.823 -0.004 0.000 0.676 24 V HN 0.484 nan 8.190 nan 0.000 0.469 25 E N -0.302 119.901 120.200 0.004 0.000 2.072 25 E HA -0.190 4.160 4.350 0.000 0.000 0.191 25 E C 2.298 178.901 176.600 0.006 0.000 0.985 25 E CA 1.254 57.657 56.400 0.005 0.000 0.801 25 E CB -0.084 29.620 29.700 0.007 0.000 0.750 25 E HN 0.543 nan 8.360 nan 0.000 0.452 26 M N 0.197 119.802 119.600 0.008 0.000 2.132 26 M HA -0.112 4.368 4.480 0.000 0.000 0.263 26 M C 2.302 178.605 176.300 0.006 0.000 1.065 26 M CA 1.176 56.480 55.300 0.008 0.000 1.122 26 M CB -0.188 32.418 32.600 0.010 0.000 1.365 26 M HN 0.187 nan 8.290 nan 0.000 0.411 27 I N -0.021 120.552 120.570 0.005 0.000 2.264 27 I HA -0.281 3.889 4.170 0.000 0.000 0.248 27 I C 2.261 178.380 176.117 0.003 0.000 1.111 27 I CA 1.328 62.630 61.300 0.004 0.000 1.382 27 I CB -0.502 37.499 38.000 0.003 0.000 1.060 27 I HN 0.374 nan 8.210 nan 0.000 0.418 28 E N 0.763 120.964 120.200 0.002 0.000 2.118 28 E HA -0.161 4.189 4.350 0.000 0.000 0.195 28 E C 1.111 177.712 176.600 0.002 0.000 0.992 28 E CA 1.286 57.687 56.400 0.002 0.000 0.804 28 E CB 0.178 29.879 29.700 0.002 0.000 0.741 28 E HN 0.587 nan 8.360 nan 0.000 0.458 64 N N 0.115 118.832 118.700 0.029 0.000 2.120 64 N HA -0.190 4.550 4.740 0.000 0.000 0.188 64 N C 1.457 176.973 175.510 0.011 0.000 1.024 64 N CA 2.010 55.070 53.050 0.018 0.000 0.852 64 N CB -0.009 38.487 38.487 0.015 0.000 1.003 64 N HN 0.661 nan 8.380 nan 0.000 0.424 65 T N 0.399 114.958 114.554 0.009 0.000 2.759 65 T HA -0.093 4.257 4.350 0.000 0.000 0.269 65 T C 1.965 176.658 174.700 -0.012 0.000 1.042 65 T CA 0.838 62.937 62.100 -0.003 0.000 1.140 65 T CB -0.554 68.311 68.868 -0.006 0.000 0.864 65 T HN 0.137 nan 8.240 nan 0.000 0.455 66 L N 0.095 121.313 121.223 -0.008 0.000 2.109 66 L HA 0.113 4.453 4.340 0.000 0.000 0.207 66 L C 2.824 179.690 176.870 -0.008 0.000 1.086 66 L CA 0.892 55.721 54.840 -0.019 0.000 0.760 66 L CB -0.623 41.431 42.059 -0.008 0.000 0.910 66 L HN 0.257 nan 8.230 nan 0.000 0.437 67 L N -0.268 120.957 121.223 0.004 0.000 2.017 67 L HA -0.196 4.144 4.340 0.000 0.000 0.208 67 L C 2.550 179.419 176.870 -0.001 0.000 1.073 67 L CA 1.380 56.223 54.840 0.004 0.000 0.745 67 L CB -0.559 41.505 42.059 0.010 0.000 0.894 67 L HN 0.275 nan 8.230 nan 0.000 0.432 68 E N -0.159 120.039 120.200 -0.003 0.000 2.085 68 E HA -0.281 4.069 4.350 0.000 0.000 0.194 68 E C 2.237 178.831 176.600 -0.010 0.000 0.994 68 E CA 1.126 57.523 56.400 -0.005 0.000 0.801 68 E CB -0.099 29.598 29.700 -0.006 0.000 0.743 68 E HN 0.205 nan 8.360 nan 0.000 0.453 69 R N 1.008 121.498 120.500 -0.016 0.000 2.094 69 R HA -0.171 4.169 4.340 0.000 0.000 0.239 69 R C 2.077 178.366 176.300 -0.019 0.000 1.137 69 R CA 1.863 57.950 56.100 -0.023 0.000 0.943 69 R CB -0.754 29.525 30.300 -0.036 0.000 0.850 69 R HN 0.193 nan 8.270 nan 0.000 0.433 70 A N 0.193 123.003 122.820 -0.016 0.000 1.858 70 A HA -0.093 4.227 4.320 0.000 0.000 0.216 70 A C 2.258 179.837 177.584 -0.008 0.000 1.190 70 A CA 1.573 53.603 52.037 -0.012 0.000 0.617 70 A CB -0.736 18.260 19.000 -0.007 0.000 0.827 70 A HN 0.348 nan 8.150 nan 0.000 0.443 71 L N -0.338 120.881 121.223 -0.006 0.000 2.265 71 L HA -0.158 4.182 4.340 0.000 0.000 0.215 71 L C 1.753 178.620 176.870 -0.006 0.000 1.117 71 L CA 1.069 55.906 54.840 -0.004 0.000 0.782 71 L CB -0.461 41.596 42.059 -0.002 0.000 0.914 71 L HN 0.363 nan 8.230 nan 0.000 0.441 72 D N -0.336 120.059 120.400 -0.008 0.000 2.363 72 D HA -0.043 4.597 4.640 0.000 0.000 0.220 72 D C 0.325 176.619 176.300 -0.009 0.000 0.994 72 D CA 0.530 54.524 54.000 -0.009 0.000 0.890 72 D CB 0.236 41.029 40.800 -0.012 0.000 0.906 72 D HN 0.360 nan 8.370 nan 0.000 0.530 73 D N 0.000 120.394 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.794 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000