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 1s72_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 0.000 176.061 176.117 -0.093 0.000 1.063 12 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 12 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 13 P HA 0.053 nan 4.420 nan 0.000 0.264 13 P C 0.783 177.941 177.300 -0.236 0.000 1.183 13 P CA 0.555 63.562 63.100 -0.155 0.000 0.763 13 P CB 0.808 32.352 31.700 -0.260 0.000 0.807 14 E N 2.463 122.613 120.200 -0.083 0.000 2.047 14 E HA -0.144 4.206 4.350 0.000 0.000 0.191 14 E C 1.756 178.321 176.600 -0.058 0.000 0.987 14 E CA 0.950 57.320 56.400 -0.050 0.000 0.799 14 E CB -0.345 29.378 29.700 0.037 0.000 0.752 14 E HN 0.708 nan 8.360 nan 0.000 0.449 15 W N 2.086 123.386 121.300 -0.000 0.000 2.341 15 W HA -0.177 4.483 4.660 -0.000 0.000 0.283 15 W C 1.173 177.692 176.519 -0.000 0.000 1.215 15 W CA 0.750 58.095 57.345 -0.000 0.000 1.211 15 W CB -0.533 28.927 29.460 -0.000 0.000 1.131 15 W HN -0.051 nan 8.180 nan 0.000 0.552 16 K N 0.716 120.502 120.400 -1.024 0.000 2.103 16 K HA -0.124 4.196 4.320 0.000 0.000 0.204 16 K C 2.349 178.718 176.600 -0.386 0.000 1.052 16 K CA 1.623 57.333 56.287 -0.963 0.000 0.945 16 K CB -0.291 31.567 32.500 -1.070 0.000 0.722 16 K HN 0.238 nan 8.250 nan 0.000 0.443 17 Q N 0.708 120.343 119.800 -0.275 0.000 2.119 17 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 17 Q C 1.772 177.726 176.000 -0.078 0.000 0.972 17 Q CA 1.283 57.000 55.803 -0.144 0.000 0.847 17 Q CB 0.099 28.774 28.738 -0.106 0.000 0.903 17 Q HN 0.353 nan 8.270 nan 0.000 0.433 18 E N 0.446 120.621 120.200 -0.042 0.000 2.106 18 E HA -0.210 4.140 4.350 0.000 0.000 0.192 18 E C 1.810 178.422 176.600 0.020 0.000 0.984 18 E CA 0.931 57.337 56.400 0.010 0.000 0.806 18 E CB 0.091 29.824 29.700 0.056 0.000 0.750 18 E HN 0.223 nan 8.360 nan 0.000 0.458 19 E N 0.815 121.029 120.200 0.023 0.000 2.047 19 E HA -0.135 4.215 4.350 0.000 0.000 0.191 19 E C 1.971 178.574 176.600 0.004 0.000 0.987 19 E CA 0.850 57.276 56.400 0.043 0.000 0.799 19 E CB -0.061 29.688 29.700 0.082 0.000 0.752 19 E HN -0.000 nan 8.360 nan 0.000 0.449 20 V N 1.662 121.555 119.914 -0.035 0.000 2.688 20 V HA -0.237 3.883 4.120 0.000 0.000 0.256 20 V C 1.617 177.700 176.094 -0.018 0.000 1.084 20 V CA 2.011 64.291 62.300 -0.034 0.000 1.103 20 V CB -0.530 31.259 31.823 -0.058 0.000 0.688 20 V HN 0.308 nan 8.190 nan 0.000 0.480 21 D N 0.422 120.814 120.400 -0.013 0.000 2.146 21 D HA -0.017 4.623 4.640 0.000 0.000 0.209 21 D C 2.318 178.621 176.300 0.004 0.000 0.973 21 D CA 1.519 55.516 54.000 -0.005 0.000 0.860 21 D CB -0.261 40.537 40.800 -0.003 0.000 1.015 21 D HN 0.391 nan 8.370 nan 0.000 0.465 22 A N 1.248 124.076 122.820 0.013 0.000 1.948 22 A HA -0.190 4.130 4.320 0.000 0.000 0.220 22 A C 2.374 179.968 177.584 0.016 0.000 1.177 22 A CA 1.162 53.210 52.037 0.019 0.000 0.636 22 A CB -0.844 18.174 19.000 0.031 0.000 0.815 22 A HN 0.224 nan 8.150 nan 0.000 0.449 23 I N -0.706 119.872 120.570 0.014 0.000 2.202 23 I HA -0.191 3.979 4.170 0.000 0.000 0.242 23 I C 2.260 178.381 176.117 0.006 0.000 1.091 23 I CA 1.134 62.441 61.300 0.012 0.000 1.368 23 I CB -0.362 37.644 38.000 0.010 0.000 1.058 23 I HN 0.147 nan 8.210 nan 0.000 0.410 24 V N 0.574 120.489 119.914 0.002 0.000 2.626 24 V HA -0.246 3.874 4.120 0.000 0.000 0.252 24 V C 2.364 178.459 176.094 0.002 0.000 1.067 24 V CA 1.636 63.935 62.300 -0.001 0.000 1.081 24 V CB -0.588 31.232 31.823 -0.005 0.000 0.686 24 V HN 0.425 nan 8.190 nan 0.000 0.468 25 E N -0.304 119.898 120.200 0.004 0.000 2.047 25 E HA -0.176 4.174 4.350 0.000 0.000 0.191 25 E C 2.269 178.872 176.600 0.006 0.000 0.987 25 E CA 1.284 57.687 56.400 0.005 0.000 0.799 25 E CB -0.108 29.596 29.700 0.007 0.000 0.752 25 E HN 0.510 nan 8.360 nan 0.000 0.449 26 M N 0.174 119.778 119.600 0.007 0.000 2.374 26 M HA -0.084 4.396 4.480 0.000 0.000 0.264 26 M C 1.988 178.292 176.300 0.006 0.000 1.067 26 M CA 0.906 56.211 55.300 0.007 0.000 1.103 26 M CB 0.044 32.649 32.600 0.010 0.000 1.402 26 M HN 0.163 nan 8.290 nan 0.000 0.444 27 I N -0.543 120.030 120.570 0.005 0.000 2.617 27 I HA -0.183 3.987 4.170 0.000 0.000 0.256 27 I C 2.103 178.221 176.117 0.002 0.000 1.167 27 I CA 0.975 62.277 61.300 0.003 0.000 1.469 27 I CB -0.222 37.780 38.000 0.002 0.000 1.098 27 I HN 0.328 nan 8.210 nan 0.000 0.436 28 E N 0.576 120.778 120.200 0.002 0.000 2.112 28 E HA -0.076 4.274 4.350 0.000 0.000 0.190 28 E C 1.090 177.691 176.600 0.002 0.000 0.979 28 E CA 0.749 57.150 56.400 0.002 0.000 0.814 28 E CB 0.308 30.009 29.700 0.001 0.000 0.762 28 E HN 0.465 nan 8.360 nan 0.000 0.460 64 N N 0.032 118.750 118.700 0.031 0.000 2.106 64 N HA -0.173 4.567 4.740 0.000 0.000 0.188 64 N C 1.376 176.893 175.510 0.011 0.000 1.029 64 N CA 1.943 55.005 53.050 0.019 0.000 0.848 64 N CB -0.003 38.494 38.487 0.016 0.000 1.007 64 N HN 0.648 nan 8.380 nan 0.000 0.423 65 T N 0.447 115.007 114.554 0.010 0.000 2.803 65 T HA -0.088 4.262 4.350 0.000 0.000 0.269 65 T C 1.946 176.638 174.700 -0.013 0.000 1.052 65 T CA 0.835 62.934 62.100 -0.003 0.000 1.136 65 T CB -0.540 68.325 68.868 -0.006 0.000 0.864 65 T HN 0.144 nan 8.240 nan 0.000 0.467 66 L N 0.034 121.252 121.223 -0.009 0.000 2.156 66 L HA 0.135 4.475 4.340 0.000 0.000 0.208 66 L C 2.692 179.557 176.870 -0.009 0.000 1.095 66 L CA 0.763 55.591 54.840 -0.020 0.000 0.770 66 L CB -0.564 41.489 42.059 -0.010 0.000 0.914 66 L HN 0.275 nan 8.230 nan 0.000 0.439 67 L N -0.499 120.726 121.223 0.003 0.000 2.068 67 L HA -0.129 4.211 4.340 0.000 0.000 0.204 67 L C 2.405 179.274 176.870 -0.002 0.000 1.076 67 L CA 1.152 55.995 54.840 0.004 0.000 0.753 67 L CB -0.561 41.504 42.059 0.010 0.000 0.910 67 L HN 0.232 nan 8.230 nan 0.000 0.439 68 E N 0.029 120.227 120.200 -0.003 0.000 2.209 68 E HA -0.255 4.095 4.350 0.000 0.000 0.196 68 E C 2.163 178.757 176.600 -0.010 0.000 0.993 68 E CA 0.814 57.211 56.400 -0.005 0.000 0.819 68 E CB -0.050 29.647 29.700 -0.005 0.000 0.745 68 E HN 0.212 nan 8.360 nan 0.000 0.477 69 R N 1.265 121.756 120.500 -0.016 0.000 2.070 69 R HA -0.096 4.244 4.340 0.000 0.000 0.232 69 R C 2.137 178.425 176.300 -0.019 0.000 1.138 69 R CA 1.811 57.898 56.100 -0.023 0.000 0.936 69 R CB -0.859 29.419 30.300 -0.036 0.000 0.839 69 R HN 0.151 nan 8.270 nan 0.000 0.429 70 A N 0.684 123.494 122.820 -0.016 0.000 1.883 70 A HA -0.152 4.168 4.320 0.000 0.000 0.217 70 A C 2.324 179.903 177.584 -0.008 0.000 1.186 70 A CA 1.800 53.830 52.037 -0.012 0.000 0.624 70 A CB -0.840 18.156 19.000 -0.007 0.000 0.822 70 A HN 0.368 nan 8.150 nan 0.000 0.444 71 L N -0.483 120.736 121.223 -0.006 0.000 2.042 71 L HA -0.219 4.121 4.340 0.000 0.000 0.210 71 L C 1.846 178.712 176.870 -0.007 0.000 1.076 71 L CA 1.568 56.405 54.840 -0.005 0.000 0.749 71 L CB -0.827 41.230 42.059 -0.003 0.000 0.893 71 L HN 0.346 nan 8.230 nan 0.000 0.432 72 D N 0.017 120.412 120.400 -0.009 0.000 2.384 72 D HA -0.077 4.563 4.640 0.000 0.000 0.222 72 D C 0.396 176.690 176.300 -0.010 0.000 0.976 72 D CA 0.840 54.834 54.000 -0.010 0.000 0.915 72 D CB 0.008 40.800 40.800 -0.012 0.000 0.896 72 D HN 0.436 nan 8.370 nan 0.000 0.523 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