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 3ccm_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 0.000 176.056 176.117 -0.101 0.000 1.063 12 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 12 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 13 P HA 0.105 nan 4.420 nan 0.000 0.264 13 P C 0.772 177.961 177.300 -0.186 0.000 1.183 13 P CA 0.117 63.146 63.100 -0.119 0.000 0.763 13 P CB 0.812 32.407 31.700 -0.176 0.000 0.807 14 E N 2.114 122.299 120.200 -0.025 0.000 2.160 14 E HA -0.178 4.172 4.350 0.000 0.000 0.195 14 E C 1.621 178.228 176.600 0.012 0.000 0.991 14 E CA 1.043 57.441 56.400 -0.004 0.000 0.810 14 E CB -0.243 29.489 29.700 0.054 0.000 0.742 14 E HN 0.723 nan 8.360 nan 0.000 0.466 15 W N 1.662 122.962 121.300 -0.000 0.000 2.425 15 W HA -0.076 4.584 4.660 -0.000 0.000 0.277 15 W C 1.134 177.653 176.519 -0.000 0.000 1.231 15 W CA 0.528 57.873 57.345 -0.000 0.000 1.248 15 W CB -0.396 29.064 29.460 -0.000 0.000 1.117 15 W HN -0.096 nan 8.180 nan 0.000 0.568 16 K N 0.721 120.576 120.400 -0.908 0.000 2.228 16 K HA -0.087 4.233 4.320 0.000 0.000 0.202 16 K C 2.290 178.677 176.600 -0.355 0.000 1.051 16 K CA 1.339 57.102 56.287 -0.875 0.000 0.960 16 K CB -0.112 31.794 32.500 -0.990 0.000 0.743 16 K HN 0.272 nan 8.250 nan 0.000 0.458 17 Q N 0.514 120.173 119.800 -0.235 0.000 2.123 17 Q HA -0.078 4.262 4.340 0.000 0.000 0.196 17 Q C 1.631 177.595 176.000 -0.060 0.000 0.958 17 Q CA 0.920 56.650 55.803 -0.123 0.000 0.841 17 Q CB 0.205 28.889 28.738 -0.091 0.000 0.915 17 Q HN 0.318 nan 8.270 nan 0.000 0.455 18 E N 0.652 120.839 120.200 -0.023 0.000 2.204 18 E HA -0.212 4.138 4.350 0.000 0.000 0.194 18 E C 1.719 178.338 176.600 0.032 0.000 0.989 18 E CA 0.868 57.281 56.400 0.022 0.000 0.824 18 E CB 0.147 29.885 29.700 0.063 0.000 0.756 18 E HN 0.203 nan 8.360 nan 0.000 0.477 19 E N 0.626 120.845 120.200 0.032 0.000 2.046 19 E HA -0.129 4.221 4.350 0.000 0.000 0.190 19 E C 2.000 178.607 176.600 0.011 0.000 0.982 19 E CA 0.876 57.306 56.400 0.051 0.000 0.800 19 E CB -0.099 29.652 29.700 0.084 0.000 0.756 19 E HN 0.001 nan 8.360 nan 0.000 0.449 20 V N 1.778 121.676 119.914 -0.026 0.000 2.287 20 V HA -0.285 3.835 4.120 0.000 0.000 0.248 20 V C 1.837 177.923 176.094 -0.013 0.000 1.053 20 V CA 2.257 64.541 62.300 -0.028 0.000 1.027 20 V CB -0.644 31.149 31.823 -0.050 0.000 0.646 20 V HN 0.328 nan 8.190 nan 0.000 0.447 21 D N 0.291 120.684 120.400 -0.011 0.000 2.144 21 D HA -0.132 4.508 4.640 0.000 0.000 0.199 21 D C 2.206 178.509 176.300 0.005 0.000 0.984 21 D CA 1.666 55.664 54.000 -0.004 0.000 0.834 21 D CB -0.177 40.621 40.800 -0.002 0.000 0.955 21 D HN 0.481 nan 8.370 nan 0.000 0.465 22 A N 0.637 123.465 122.820 0.013 0.000 1.969 22 A HA -0.081 4.239 4.320 0.000 0.000 0.218 22 A C 2.345 179.939 177.584 0.016 0.000 1.169 22 A CA 0.634 52.682 52.037 0.019 0.000 0.635 22 A CB -0.473 18.545 19.000 0.031 0.000 0.810 22 A HN 0.165 nan 8.150 nan 0.000 0.445 23 I N -0.516 120.062 120.570 0.014 0.000 2.233 23 I HA -0.163 4.007 4.170 0.000 0.000 0.243 23 I C 2.245 178.366 176.117 0.006 0.000 1.093 23 I CA 0.931 62.238 61.300 0.012 0.000 1.380 23 I CB -0.364 37.642 38.000 0.010 0.000 1.067 23 I HN 0.116 nan 8.210 nan 0.000 0.413 24 V N 0.865 120.780 119.914 0.002 0.000 2.490 24 V HA -0.292 3.828 4.120 0.000 0.000 0.250 24 V C 2.442 178.537 176.094 0.002 0.000 1.061 24 V CA 1.990 64.290 62.300 -0.000 0.000 1.064 24 V CB -0.723 31.098 31.823 -0.004 0.000 0.670 24 V HN 0.483 nan 8.190 nan 0.000 0.461 25 E N -0.369 119.833 120.200 0.004 0.000 2.150 25 E HA -0.193 4.157 4.350 0.000 0.000 0.193 25 E C 2.215 178.818 176.600 0.005 0.000 0.985 25 E CA 1.222 57.624 56.400 0.005 0.000 0.814 25 E CB -0.057 29.647 29.700 0.007 0.000 0.752 25 E HN 0.552 nan 8.360 nan 0.000 0.466 26 M N -0.131 119.473 119.600 0.007 0.000 2.388 26 M HA 0.019 4.499 4.480 0.000 0.000 0.265 26 M C 2.032 178.335 176.300 0.005 0.000 1.088 26 M CA 0.574 55.879 55.300 0.007 0.000 1.134 26 M CB 0.166 32.771 32.600 0.009 0.000 1.384 26 M HN 0.171 nan 8.290 nan 0.000 0.447 27 I N 0.159 120.731 120.570 0.004 0.000 2.315 27 I HA -0.247 3.923 4.170 0.000 0.000 0.248 27 I C 2.014 178.133 176.117 0.002 0.000 1.117 27 I CA 1.310 62.612 61.300 0.003 0.000 1.404 27 I CB -0.382 37.619 38.000 0.002 0.000 1.071 27 I HN 0.335 nan 8.210 nan 0.000 0.419 28 E N 0.731 120.932 120.200 0.002 0.000 2.047 28 E HA -0.111 4.239 4.350 0.000 0.000 0.191 28 E C 1.311 177.912 176.600 0.002 0.000 0.987 28 E CA 1.278 57.679 56.400 0.001 0.000 0.799 28 E CB -0.000 29.701 29.700 0.001 0.000 0.752 28 E HN 0.515 nan 8.360 nan 0.000 0.449 64 N N 0.104 118.821 118.700 0.028 0.000 2.149 64 N HA -0.203 4.537 4.740 0.000 0.000 0.188 64 N C 1.376 176.891 175.510 0.009 0.000 1.019 64 N CA 2.093 55.153 53.050 0.017 0.000 0.857 64 N CB -0.003 38.493 38.487 0.014 0.000 0.997 64 N HN 0.646 nan 8.380 nan 0.000 0.426 65 T N -0.039 114.519 114.554 0.007 0.000 2.821 65 T HA -0.033 4.317 4.350 0.000 0.000 0.267 65 T C 1.973 176.663 174.700 -0.016 0.000 1.046 65 T CA 0.668 62.764 62.100 -0.006 0.000 1.139 65 T CB -0.457 68.405 68.868 -0.010 0.000 0.871 65 T HN 0.131 nan 8.240 nan 0.000 0.454 66 L N 0.136 121.351 121.223 -0.014 0.000 2.156 66 L HA 0.140 4.480 4.340 0.000 0.000 0.208 66 L C 2.719 179.583 176.870 -0.011 0.000 1.095 66 L CA 0.738 55.563 54.840 -0.024 0.000 0.770 66 L CB -0.604 41.443 42.059 -0.021 0.000 0.914 66 L HN 0.263 nan 8.230 nan 0.000 0.439 67 L N -0.377 120.847 121.223 0.001 0.000 2.027 67 L HA -0.175 4.165 4.340 0.000 0.000 0.206 67 L C 2.521 179.389 176.870 -0.003 0.000 1.074 67 L CA 1.326 56.168 54.840 0.003 0.000 0.745 67 L CB -0.497 41.567 42.059 0.008 0.000 0.898 67 L HN 0.259 nan 8.230 nan 0.000 0.433 68 E N -0.075 120.122 120.200 -0.004 0.000 2.077 68 E HA -0.271 4.079 4.350 0.000 0.000 0.193 68 E C 2.239 178.832 176.600 -0.012 0.000 0.989 68 E CA 1.041 57.437 56.400 -0.007 0.000 0.800 68 E CB -0.065 29.631 29.700 -0.007 0.000 0.746 68 E HN 0.194 nan 8.360 nan 0.000 0.452 69 R N 1.066 121.556 120.500 -0.018 0.000 2.096 69 R HA -0.162 4.178 4.340 0.000 0.000 0.240 69 R C 2.023 178.311 176.300 -0.021 0.000 1.139 69 R CA 1.774 57.860 56.100 -0.025 0.000 0.952 69 R CB -0.613 29.664 30.300 -0.038 0.000 0.854 69 R HN 0.171 nan 8.270 nan 0.000 0.436 70 A N -0.021 122.789 122.820 -0.017 0.000 1.969 70 A HA -0.036 4.284 4.320 0.000 0.000 0.218 70 A C 2.215 179.794 177.584 -0.009 0.000 1.169 70 A CA 1.243 53.272 52.037 -0.013 0.000 0.635 70 A CB -0.453 18.543 19.000 -0.008 0.000 0.810 70 A HN 0.338 nan 8.150 nan 0.000 0.445 71 L N -0.570 120.648 121.223 -0.007 0.000 2.005 71 L HA -0.177 4.163 4.340 0.000 0.000 0.207 71 L C 2.191 179.057 176.870 -0.007 0.000 1.072 71 L CA 1.440 56.277 54.840 -0.005 0.000 0.744 71 L CB -0.826 41.230 42.059 -0.004 0.000 0.895 71 L HN 0.332 nan 8.230 nan 0.000 0.433 72 D N 0.534 120.928 120.400 -0.009 0.000 2.154 72 D HA -0.163 4.477 4.640 0.000 0.000 0.190 72 D C 0.465 176.759 176.300 -0.010 0.000 1.003 72 D CA 1.791 55.786 54.000 -0.010 0.000 0.849 72 D CB -0.421 40.371 40.800 -0.012 0.000 0.942 72 D HN 0.608 nan 8.370 nan 0.000 0.446 73 D N 0.000 120.393 120.400 -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 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000