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 1vq6_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 0.000 176.062 176.117 -0.092 0.000 1.063 12 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 12 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 13 P HA 0.057 nan 4.420 nan 0.000 0.264 13 P C 0.860 178.057 177.300 -0.171 0.000 1.179 13 P CA 0.412 63.459 63.100 -0.087 0.000 0.763 13 P CB 0.841 32.480 31.700 -0.101 0.000 0.806 14 E N 1.970 122.162 120.200 -0.013 0.000 2.106 14 E HA -0.155 4.195 4.350 0.000 0.000 0.192 14 E C 1.716 178.314 176.600 -0.002 0.000 0.984 14 E CA 0.984 57.381 56.400 -0.005 0.000 0.806 14 E CB -0.303 29.433 29.700 0.059 0.000 0.750 14 E HN 0.713 nan 8.360 nan 0.000 0.458 15 W N 1.990 123.290 121.300 -0.000 0.000 2.392 15 W HA -0.114 4.546 4.660 -0.000 0.000 0.279 15 W C 1.196 177.715 176.519 -0.000 0.000 1.225 15 W CA 0.623 57.968 57.345 -0.000 0.000 1.233 15 W CB -0.494 28.966 29.460 -0.000 0.000 1.122 15 W HN -0.074 nan 8.180 nan 0.000 0.561 16 K N 0.770 120.577 120.400 -0.988 0.000 2.062 16 K HA -0.127 4.193 4.320 0.000 0.000 0.205 16 K C 2.350 178.724 176.600 -0.376 0.000 1.051 16 K CA 1.692 57.422 56.287 -0.927 0.000 0.941 16 K CB -0.287 31.596 32.500 -1.029 0.000 0.719 16 K HN 0.215 nan 8.250 nan 0.000 0.440 17 Q N 0.707 120.348 119.800 -0.265 0.000 2.079 17 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 17 Q C 1.857 177.812 176.000 -0.076 0.000 0.974 17 Q CA 1.277 56.996 55.803 -0.138 0.000 0.840 17 Q CB 0.093 28.771 28.738 -0.100 0.000 0.898 17 Q HN 0.336 nan 8.270 nan 0.000 0.430 18 E N 0.506 120.681 120.200 -0.042 0.000 2.110 18 E HA -0.229 4.121 4.350 0.000 0.000 0.193 18 E C 1.860 178.472 176.600 0.021 0.000 0.988 18 E CA 1.080 57.486 56.400 0.011 0.000 0.804 18 E CB 0.077 29.812 29.700 0.059 0.000 0.745 18 E HN 0.240 nan 8.360 nan 0.000 0.458 19 E N 0.729 120.943 120.200 0.024 0.000 2.047 19 E HA -0.151 4.199 4.350 0.000 0.000 0.191 19 E C 1.997 178.599 176.600 0.004 0.000 0.987 19 E CA 1.003 57.430 56.400 0.045 0.000 0.799 19 E CB -0.081 29.668 29.700 0.082 0.000 0.752 19 E HN 0.003 nan 8.360 nan 0.000 0.449 20 V N 1.767 121.659 119.914 -0.037 0.000 2.453 20 V HA -0.288 3.832 4.120 0.000 0.000 0.252 20 V C 1.774 177.857 176.094 -0.018 0.000 1.068 20 V CA 2.194 64.472 62.300 -0.036 0.000 1.070 20 V CB -0.606 31.182 31.823 -0.059 0.000 0.664 20 V HN 0.350 nan 8.190 nan 0.000 0.461 21 D N 0.436 120.828 120.400 -0.013 0.000 2.103 21 D HA -0.089 4.551 4.640 0.000 0.000 0.199 21 D C 2.293 178.595 176.300 0.004 0.000 0.978 21 D CA 1.613 55.610 54.000 -0.005 0.000 0.829 21 D CB -0.257 40.541 40.800 -0.003 0.000 0.981 21 D HN 0.448 nan 8.370 nan 0.000 0.464 22 A N 0.981 123.808 122.820 0.012 0.000 1.978 22 A HA -0.162 4.158 4.320 0.000 0.000 0.220 22 A C 2.340 179.933 177.584 0.015 0.000 1.170 22 A CA 0.983 53.031 52.037 0.018 0.000 0.636 22 A CB -0.665 18.353 19.000 0.030 0.000 0.810 22 A HN 0.198 nan 8.150 nan 0.000 0.448 23 I N -0.935 119.642 120.570 0.012 0.000 2.193 23 I HA -0.161 4.009 4.170 0.000 0.000 0.240 23 I C 2.306 178.426 176.117 0.005 0.000 1.084 23 I CA 0.923 62.229 61.300 0.010 0.000 1.365 23 I CB -0.485 37.520 38.000 0.007 0.000 1.064 23 I HN 0.121 nan 8.210 nan 0.000 0.410 24 V N 1.031 120.945 119.914 0.000 0.000 2.380 24 V HA -0.306 3.814 4.120 0.000 0.000 0.251 24 V C 2.396 178.491 176.094 0.001 0.000 1.063 24 V CA 1.898 64.197 62.300 -0.002 0.000 1.055 24 V CB -0.720 31.100 31.823 -0.006 0.000 0.657 24 V HN 0.439 nan 8.190 nan 0.000 0.455 25 E N -0.503 119.699 120.200 0.003 0.000 2.023 25 E HA -0.245 4.105 4.350 0.000 0.000 0.196 25 E C 2.265 178.867 176.600 0.004 0.000 1.003 25 E CA 1.673 58.076 56.400 0.004 0.000 0.809 25 E CB -0.226 29.477 29.700 0.006 0.000 0.755 25 E HN 0.517 nan 8.360 nan 0.000 0.449 26 M N 0.350 119.954 119.600 0.006 0.000 2.213 26 M HA -0.141 4.339 4.480 0.000 0.000 0.263 26 M C 2.279 178.582 176.300 0.005 0.000 1.062 26 M CA 1.082 56.386 55.300 0.006 0.000 1.105 26 M CB -0.191 32.414 32.600 0.008 0.000 1.385 26 M HN 0.149 nan 8.290 nan 0.000 0.417 27 I N -0.076 120.496 120.570 0.004 0.000 2.286 27 I HA -0.287 3.883 4.170 0.000 0.000 0.248 27 I C 2.167 178.285 176.117 0.002 0.000 1.115 27 I CA 1.427 62.729 61.300 0.002 0.000 1.392 27 I CB -0.390 37.611 38.000 0.001 0.000 1.065 27 I HN 0.358 nan 8.210 nan 0.000 0.418 28 E N 0.556 120.757 120.200 0.001 0.000 2.028 28 E HA -0.120 4.230 4.350 0.000 0.000 0.191 28 E C 1.331 177.932 176.600 0.002 0.000 0.988 28 E CA 1.308 57.709 56.400 0.001 0.000 0.799 28 E CB 0.036 29.736 29.700 0.001 0.000 0.755 28 E HN 0.506 nan 8.360 nan 0.000 0.447 64 N N -0.015 118.700 118.700 0.026 0.000 2.149 64 N HA -0.202 4.538 4.740 0.000 0.000 0.188 64 N C 1.329 176.843 175.510 0.007 0.000 1.019 64 N CA 1.972 55.031 53.050 0.015 0.000 0.857 64 N CB 0.020 38.515 38.487 0.013 0.000 0.997 64 N HN 0.634 nan 8.380 nan 0.000 0.426 65 T N 0.158 114.715 114.554 0.005 0.000 2.788 65 T HA -0.045 4.305 4.350 0.000 0.000 0.268 65 T C 1.925 176.613 174.700 -0.020 0.000 1.044 65 T CA 0.718 62.813 62.100 -0.008 0.000 1.139 65 T CB -0.464 68.397 68.868 -0.012 0.000 0.867 65 T HN 0.148 nan 8.240 nan 0.000 0.454 66 L N 0.088 121.301 121.223 -0.017 0.000 2.291 66 L HA 0.154 4.494 4.340 0.000 0.000 0.214 66 L C 2.609 179.470 176.870 -0.015 0.000 1.120 66 L CA 0.627 55.450 54.840 -0.029 0.000 0.799 66 L CB -0.533 41.513 42.059 -0.023 0.000 0.925 66 L HN 0.275 nan 8.230 nan 0.000 0.446 67 L N -0.564 120.657 121.223 -0.003 0.000 2.049 67 L HA -0.132 4.208 4.340 0.000 0.000 0.203 67 L C 2.470 179.337 176.870 -0.006 0.000 1.074 67 L CA 1.146 55.986 54.840 -0.000 0.000 0.749 67 L CB -0.553 41.509 42.059 0.006 0.000 0.907 67 L HN 0.236 nan 8.230 nan 0.000 0.439 68 E N 0.168 120.363 120.200 -0.007 0.000 2.070 68 E HA -0.299 4.051 4.350 0.000 0.000 0.197 68 E C 2.205 178.796 176.600 -0.014 0.000 1.004 68 E CA 1.346 57.741 56.400 -0.009 0.000 0.805 68 E CB -0.160 29.535 29.700 -0.009 0.000 0.744 68 E HN 0.202 nan 8.360 nan 0.000 0.451 69 R N 1.060 121.547 120.500 -0.021 0.000 2.097 69 R HA -0.203 4.137 4.340 0.000 0.000 0.236 69 R C 2.155 178.442 176.300 -0.023 0.000 1.135 69 R CA 1.984 58.067 56.100 -0.027 0.000 0.934 69 R CB -0.896 29.379 30.300 -0.042 0.000 0.846 69 R HN 0.209 nan 8.270 nan 0.000 0.431 70 A N 0.350 123.158 122.820 -0.020 0.000 1.865 70 A HA -0.153 4.167 4.320 0.000 0.000 0.217 70 A C 2.344 179.921 177.584 -0.011 0.000 1.191 70 A CA 1.837 53.865 52.037 -0.015 0.000 0.623 70 A CB -0.823 18.170 19.000 -0.010 0.000 0.826 70 A HN 0.364 nan 8.150 nan 0.000 0.444 71 L N -0.408 120.810 121.223 -0.009 0.000 2.013 71 L HA -0.234 4.106 4.340 0.000 0.000 0.212 71 L C 1.866 178.731 176.870 -0.008 0.000 1.073 71 L CA 1.618 56.454 54.840 -0.006 0.000 0.753 71 L CB -0.873 41.183 42.059 -0.005 0.000 0.890 71 L HN 0.341 nan 8.230 nan 0.000 0.432 72 D N 0.164 120.558 120.400 -0.010 0.000 2.417 72 D HA -0.092 4.548 4.640 0.000 0.000 0.225 72 D C 0.202 176.496 176.300 -0.011 0.000 0.983 72 D CA 0.876 54.870 54.000 -0.011 0.000 0.949 72 D CB -0.050 40.742 40.800 -0.013 0.000 0.879 72 D HN 0.452 nan 8.370 nan 0.000 0.520 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000