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 1nji_1_I 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 0.000 176.069 176.117 -0.081 0.000 1.063 12 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 12 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 13 P HA 0.046 nan 4.420 nan 0.000 0.262 13 P C 0.759 177.936 177.300 -0.206 0.000 1.182 13 P CA 0.640 63.672 63.100 -0.115 0.000 0.761 13 P CB 0.692 32.285 31.700 -0.178 0.000 0.795 14 E N 2.804 122.972 120.200 -0.053 0.000 2.072 14 E HA -0.161 4.189 4.350 0.000 0.000 0.191 14 E C 1.733 178.308 176.600 -0.043 0.000 0.985 14 E CA 1.017 57.397 56.400 -0.035 0.000 0.801 14 E CB -0.330 29.397 29.700 0.045 0.000 0.750 14 E HN 0.706 nan 8.360 nan 0.000 0.452 15 W N 2.029 123.329 121.300 -0.000 0.000 2.331 15 W HA -0.173 4.487 4.660 -0.000 0.000 0.291 15 W C 1.196 177.715 176.519 -0.000 0.000 1.214 15 W CA 0.754 58.099 57.345 -0.000 0.000 1.228 15 W CB -0.570 28.890 29.460 -0.000 0.000 1.135 15 W HN -0.053 nan 8.180 nan 0.000 0.537 16 K N 0.748 120.520 120.400 -1.046 0.000 2.103 16 K HA -0.143 4.177 4.320 0.000 0.000 0.204 16 K C 2.352 178.714 176.600 -0.397 0.000 1.052 16 K CA 1.772 57.471 56.287 -0.981 0.000 0.945 16 K CB -0.328 31.539 32.500 -1.054 0.000 0.722 16 K HN 0.244 nan 8.250 nan 0.000 0.443 17 Q N 0.707 120.341 119.800 -0.277 0.000 2.079 17 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 17 Q C 1.832 177.783 176.000 -0.082 0.000 0.974 17 Q CA 1.330 57.046 55.803 -0.145 0.000 0.840 17 Q CB 0.073 28.749 28.738 -0.104 0.000 0.898 17 Q HN 0.360 nan 8.270 nan 0.000 0.430 18 E N 0.422 120.594 120.200 -0.047 0.000 2.106 18 E HA -0.209 4.141 4.350 0.000 0.000 0.192 18 E C 1.822 178.430 176.600 0.012 0.000 0.984 18 E CA 0.897 57.300 56.400 0.005 0.000 0.806 18 E CB 0.087 29.817 29.700 0.051 0.000 0.750 18 E HN 0.224 nan 8.360 nan 0.000 0.458 19 E N 0.786 120.991 120.200 0.009 0.000 2.072 19 E HA -0.140 4.210 4.350 0.000 0.000 0.191 19 E C 1.961 178.557 176.600 -0.006 0.000 0.985 19 E CA 0.842 57.260 56.400 0.030 0.000 0.801 19 E CB -0.051 29.683 29.700 0.057 0.000 0.750 19 E HN -0.001 nan 8.360 nan 0.000 0.452 20 V N 1.639 121.526 119.914 -0.046 0.000 2.688 20 V HA -0.235 3.885 4.120 0.000 0.000 0.256 20 V C 1.575 177.655 176.094 -0.023 0.000 1.084 20 V CA 1.997 64.272 62.300 -0.042 0.000 1.103 20 V CB -0.515 31.269 31.823 -0.064 0.000 0.688 20 V HN 0.309 nan 8.190 nan 0.000 0.480 21 D N 0.437 120.827 120.400 -0.017 0.000 2.146 21 D HA -0.012 4.628 4.640 0.000 0.000 0.209 21 D C 2.322 178.623 176.300 0.002 0.000 0.973 21 D CA 1.485 55.480 54.000 -0.007 0.000 0.860 21 D CB -0.265 40.532 40.800 -0.005 0.000 1.015 21 D HN 0.390 nan 8.370 nan 0.000 0.465 22 A N 1.324 124.151 122.820 0.011 0.000 1.958 22 A HA -0.199 4.121 4.320 0.000 0.000 0.221 22 A C 2.368 179.961 177.584 0.014 0.000 1.178 22 A CA 1.221 53.268 52.037 0.017 0.000 0.642 22 A CB -0.884 18.134 19.000 0.029 0.000 0.816 22 A HN 0.225 nan 8.150 nan 0.000 0.453 23 I N -0.745 119.832 120.570 0.012 0.000 2.252 23 I HA -0.186 3.984 4.170 0.000 0.000 0.245 23 I C 2.250 178.369 176.117 0.004 0.000 1.102 23 I CA 1.068 62.374 61.300 0.010 0.000 1.385 23 I CB -0.324 37.681 38.000 0.007 0.000 1.064 23 I HN 0.149 nan 8.210 nan 0.000 0.414 24 V N 0.587 120.501 119.914 -0.000 0.000 2.626 24 V HA -0.240 3.880 4.120 0.000 0.000 0.252 24 V C 2.341 178.436 176.094 0.001 0.000 1.067 24 V CA 1.618 63.917 62.300 -0.002 0.000 1.081 24 V CB -0.570 31.250 31.823 -0.006 0.000 0.686 24 V HN 0.419 nan 8.190 nan 0.000 0.468 25 E N -0.269 119.933 120.200 0.003 0.000 2.015 25 E HA -0.192 4.158 4.350 0.000 0.000 0.191 25 E C 2.285 178.888 176.600 0.005 0.000 0.991 25 E CA 1.420 57.822 56.400 0.004 0.000 0.802 25 E CB -0.155 29.549 29.700 0.006 0.000 0.759 25 E HN 0.493 nan 8.360 nan 0.000 0.447 26 M N 0.317 119.921 119.600 0.007 0.000 2.279 26 M HA -0.140 4.340 4.480 0.000 0.000 0.264 26 M C 2.101 178.404 176.300 0.005 0.000 1.062 26 M CA 1.043 56.347 55.300 0.007 0.000 1.099 26 M CB -0.098 32.508 32.600 0.009 0.000 1.394 26 M HN 0.177 nan 8.290 nan 0.000 0.426 27 I N -0.468 120.105 120.570 0.004 0.000 2.546 27 I HA -0.210 3.960 4.170 0.000 0.000 0.255 27 I C 2.114 178.232 176.117 0.002 0.000 1.163 27 I CA 1.098 62.399 61.300 0.003 0.000 1.457 27 I CB -0.267 37.733 38.000 0.001 0.000 1.092 27 I HN 0.350 nan 8.210 nan 0.000 0.434 28 E N 0.482 120.683 120.200 0.002 0.000 2.112 28 E HA -0.075 4.275 4.350 0.000 0.000 0.190 28 E C 1.152 177.753 176.600 0.002 0.000 0.979 28 E CA 0.720 57.120 56.400 0.001 0.000 0.814 28 E CB 0.283 29.983 29.700 0.001 0.000 0.762 28 E HN 0.462 nan 8.360 nan 0.000 0.460 64 N N 0.118 118.836 118.700 0.029 0.000 2.069 64 N HA -0.203 4.537 4.740 0.000 0.000 0.191 64 N C 1.353 176.868 175.510 0.009 0.000 1.031 64 N CA 2.102 55.163 53.050 0.017 0.000 0.852 64 N CB -0.074 38.422 38.487 0.015 0.000 1.018 64 N HN 0.663 nan 8.380 nan 0.000 0.423 65 T N 0.395 114.953 114.554 0.007 0.000 2.778 65 T HA -0.116 4.234 4.350 0.000 0.000 0.269 65 T C 1.905 176.594 174.700 -0.019 0.000 1.050 65 T CA 0.912 63.008 62.100 -0.007 0.000 1.137 65 T CB -0.504 68.358 68.868 -0.010 0.000 0.860 65 T HN 0.170 nan 8.240 nan 0.000 0.468 66 L N -0.111 121.102 121.223 -0.016 0.000 2.179 66 L HA 0.174 4.514 4.340 0.000 0.000 0.208 66 L C 2.706 179.567 176.870 -0.015 0.000 1.096 66 L CA 0.656 55.479 54.840 -0.029 0.000 0.779 66 L CB -0.524 41.521 42.059 -0.023 0.000 0.922 66 L HN 0.263 nan 8.230 nan 0.000 0.443 67 L N -0.320 120.902 121.223 -0.002 0.000 2.044 67 L HA -0.150 4.190 4.340 0.000 0.000 0.205 67 L C 2.391 179.259 176.870 -0.004 0.000 1.075 67 L CA 1.278 56.118 54.840 0.001 0.000 0.747 67 L CB -0.606 41.458 42.059 0.007 0.000 0.903 67 L HN 0.248 nan 8.230 nan 0.000 0.435 68 E N -0.037 120.160 120.200 -0.005 0.000 2.209 68 E HA -0.255 4.095 4.350 0.000 0.000 0.196 68 E C 2.162 178.754 176.600 -0.013 0.000 0.993 68 E CA 0.798 57.193 56.400 -0.007 0.000 0.819 68 E CB -0.050 29.646 29.700 -0.007 0.000 0.745 68 E HN 0.226 nan 8.360 nan 0.000 0.477 69 R N 1.173 121.662 120.500 -0.018 0.000 2.061 69 R HA -0.056 4.284 4.340 0.000 0.000 0.230 69 R C 2.127 178.414 176.300 -0.021 0.000 1.140 69 R CA 1.702 57.786 56.100 -0.026 0.000 0.940 69 R CB -0.775 29.501 30.300 -0.039 0.000 0.839 69 R HN 0.140 nan 8.270 nan 0.000 0.429 70 A N 0.776 123.585 122.820 -0.018 0.000 1.883 70 A HA -0.140 4.180 4.320 0.000 0.000 0.217 70 A C 2.292 179.870 177.584 -0.010 0.000 1.186 70 A CA 1.731 53.759 52.037 -0.014 0.000 0.624 70 A CB -0.851 18.144 19.000 -0.009 0.000 0.822 70 A HN 0.362 nan 8.150 nan 0.000 0.444 71 L N -0.362 120.856 121.223 -0.008 0.000 2.043 71 L HA -0.234 4.106 4.340 0.000 0.000 0.212 71 L C 1.714 178.579 176.870 -0.008 0.000 1.075 71 L CA 1.608 56.444 54.840 -0.006 0.000 0.752 71 L CB -0.844 41.212 42.059 -0.005 0.000 0.891 71 L HN 0.352 nan 8.230 nan 0.000 0.432 72 D N 0.052 120.446 120.400 -0.010 0.000 2.403 72 D HA -0.062 4.578 4.640 0.000 0.000 0.227 72 D C 0.312 176.606 176.300 -0.011 0.000 0.995 72 D CA 0.794 54.788 54.000 -0.011 0.000 0.928 72 D CB 0.009 40.801 40.800 -0.013 0.000 0.887 72 D HN 0.443 nan 8.370 nan 0.000 0.529 73 D N 0.000 120.394 120.400 -0.011 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 40.792 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000