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 1jj2_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 0.000 176.064 176.117 -0.088 0.000 1.063 12 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 13 P HA 0.019 nan 4.420 nan 0.000 0.260 13 P C 0.764 177.926 177.300 -0.229 0.000 1.172 13 P CA 0.704 63.718 63.100 -0.144 0.000 0.760 13 P CB 0.665 32.217 31.700 -0.247 0.000 0.773 14 E N 2.857 123.015 120.200 -0.071 0.000 2.047 14 E HA -0.159 4.191 4.350 0.000 0.000 0.191 14 E C 1.738 178.310 176.600 -0.047 0.000 0.987 14 E CA 1.011 57.386 56.400 -0.042 0.000 0.799 14 E CB -0.322 29.402 29.700 0.041 0.000 0.752 14 E HN 0.709 nan 8.360 nan 0.000 0.449 15 W N 1.979 123.279 121.300 -0.000 0.000 2.350 15 W HA -0.163 4.497 4.660 -0.000 0.000 0.289 15 W C 1.190 177.709 176.519 -0.000 0.000 1.215 15 W CA 0.725 58.070 57.345 -0.000 0.000 1.236 15 W CB -0.533 28.927 29.460 -0.000 0.000 1.130 15 W HN -0.058 nan 8.180 nan 0.000 0.541 16 K N 0.740 120.512 120.400 -1.047 0.000 2.103 16 K HA -0.129 4.191 4.320 0.000 0.000 0.204 16 K C 2.342 178.704 176.600 -0.397 0.000 1.052 16 K CA 1.649 57.345 56.287 -0.984 0.000 0.945 16 K CB -0.300 31.553 32.500 -1.078 0.000 0.722 16 K HN 0.237 nan 8.250 nan 0.000 0.443 17 Q N 0.701 120.334 119.800 -0.280 0.000 2.119 17 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 17 Q C 1.766 177.717 176.000 -0.081 0.000 0.972 17 Q CA 1.287 57.002 55.803 -0.147 0.000 0.847 17 Q CB 0.102 28.776 28.738 -0.106 0.000 0.903 17 Q HN 0.357 nan 8.270 nan 0.000 0.433 18 E N 0.393 120.565 120.200 -0.046 0.000 2.150 18 E HA -0.203 4.147 4.350 0.000 0.000 0.193 18 E C 1.794 178.404 176.600 0.016 0.000 0.985 18 E CA 0.865 57.268 56.400 0.006 0.000 0.814 18 E CB 0.102 29.833 29.700 0.052 0.000 0.752 18 E HN 0.219 nan 8.360 nan 0.000 0.466 19 E N 0.819 121.028 120.200 0.015 0.000 2.072 19 E HA -0.131 4.219 4.350 0.000 0.000 0.191 19 E C 1.951 178.550 176.600 -0.001 0.000 0.985 19 E CA 0.803 57.225 56.400 0.036 0.000 0.801 19 E CB -0.043 29.698 29.700 0.069 0.000 0.750 19 E HN -0.005 nan 8.360 nan 0.000 0.452 20 V N 1.621 121.511 119.914 -0.041 0.000 2.688 20 V HA -0.219 3.901 4.120 0.000 0.000 0.256 20 V C 1.550 177.631 176.094 -0.021 0.000 1.084 20 V CA 1.964 64.241 62.300 -0.038 0.000 1.103 20 V CB -0.497 31.289 31.823 -0.061 0.000 0.688 20 V HN 0.301 nan 8.190 nan 0.000 0.480 21 D N 0.402 120.792 120.400 -0.015 0.000 2.146 21 D HA 0.004 4.644 4.640 0.000 0.000 0.209 21 D C 2.313 178.615 176.300 0.003 0.000 0.973 21 D CA 1.463 55.459 54.000 -0.007 0.000 0.860 21 D CB -0.198 40.599 40.800 -0.004 0.000 1.015 21 D HN 0.389 nan 8.370 nan 0.000 0.465 22 A N 1.278 124.105 122.820 0.012 0.000 1.948 22 A HA -0.182 4.138 4.320 0.000 0.000 0.220 22 A C 2.362 179.955 177.584 0.015 0.000 1.177 22 A CA 1.128 53.176 52.037 0.018 0.000 0.636 22 A CB -0.834 18.184 19.000 0.030 0.000 0.815 22 A HN 0.216 nan 8.150 nan 0.000 0.449 23 I N -0.718 119.860 120.570 0.013 0.000 2.252 23 I HA -0.187 3.983 4.170 0.000 0.000 0.245 23 I C 2.256 178.377 176.117 0.005 0.000 1.102 23 I CA 1.051 62.357 61.300 0.011 0.000 1.385 23 I CB -0.312 37.693 38.000 0.009 0.000 1.064 23 I HN 0.147 nan 8.210 nan 0.000 0.414 24 V N 0.581 120.495 119.914 0.001 0.000 2.626 24 V HA -0.244 3.876 4.120 0.000 0.000 0.252 24 V C 2.352 178.447 176.094 0.001 0.000 1.067 24 V CA 1.638 63.937 62.300 -0.001 0.000 1.081 24 V CB -0.555 31.265 31.823 -0.005 0.000 0.686 24 V HN 0.419 nan 8.190 nan 0.000 0.468 25 E N -0.321 119.881 120.200 0.003 0.000 2.028 25 E HA -0.192 4.158 4.350 0.000 0.000 0.191 25 E C 2.277 178.880 176.600 0.005 0.000 0.988 25 E CA 1.391 57.793 56.400 0.004 0.000 0.799 25 E CB -0.139 29.565 29.700 0.007 0.000 0.755 25 E HN 0.503 nan 8.360 nan 0.000 0.447 26 M N 0.222 119.827 119.600 0.007 0.000 2.296 26 M HA -0.115 4.365 4.480 0.000 0.000 0.265 26 M C 2.052 178.356 176.300 0.005 0.000 1.064 26 M CA 0.990 56.295 55.300 0.007 0.000 1.109 26 M CB -0.033 32.573 32.600 0.010 0.000 1.396 26 M HN 0.165 nan 8.290 nan 0.000 0.430 27 I N -0.509 120.064 120.570 0.004 0.000 2.617 27 I HA -0.196 3.974 4.170 0.000 0.000 0.256 27 I C 2.113 178.231 176.117 0.002 0.000 1.167 27 I CA 1.039 62.341 61.300 0.003 0.000 1.469 27 I CB -0.234 37.767 38.000 0.002 0.000 1.098 27 I HN 0.338 nan 8.210 nan 0.000 0.436 28 E N 0.500 120.702 120.200 0.002 0.000 2.112 28 E HA -0.071 4.279 4.350 0.000 0.000 0.190 28 E C 1.157 177.758 176.600 0.002 0.000 0.979 28 E CA 0.676 57.077 56.400 0.001 0.000 0.814 28 E CB 0.299 30.000 29.700 0.001 0.000 0.762 28 E HN 0.458 nan 8.360 nan 0.000 0.460 64 N N 0.053 118.771 118.700 0.030 0.000 2.106 64 N HA -0.178 4.562 4.740 0.000 0.000 0.188 64 N C 1.378 176.894 175.510 0.010 0.000 1.029 64 N CA 1.972 55.033 53.050 0.018 0.000 0.848 64 N CB -0.020 38.476 38.487 0.015 0.000 1.007 64 N HN 0.655 nan 8.380 nan 0.000 0.423 65 T N 0.516 115.076 114.554 0.009 0.000 2.737 65 T HA -0.111 4.239 4.350 0.000 0.000 0.269 65 T C 1.941 176.631 174.700 -0.016 0.000 1.040 65 T CA 0.896 62.993 62.100 -0.005 0.000 1.142 65 T CB -0.569 68.294 68.868 -0.008 0.000 0.861 65 T HN 0.151 nan 8.240 nan 0.000 0.456 66 L N 0.024 121.239 121.223 -0.012 0.000 2.156 66 L HA 0.139 4.479 4.340 0.000 0.000 0.208 66 L C 2.716 179.579 176.870 -0.012 0.000 1.095 66 L CA 0.753 55.578 54.840 -0.025 0.000 0.770 66 L CB -0.566 41.483 42.059 -0.017 0.000 0.914 66 L HN 0.272 nan 8.230 nan 0.000 0.439 67 L N -0.435 120.788 121.223 0.001 0.000 2.044 67 L HA -0.136 4.204 4.340 0.000 0.000 0.205 67 L C 2.390 179.259 176.870 -0.003 0.000 1.075 67 L CA 1.196 56.038 54.840 0.002 0.000 0.747 67 L CB -0.582 41.482 42.059 0.009 0.000 0.903 67 L HN 0.236 nan 8.230 nan 0.000 0.435 68 E N -0.012 120.185 120.200 -0.004 0.000 2.209 68 E HA -0.249 4.101 4.350 0.000 0.000 0.196 68 E C 2.148 178.741 176.600 -0.011 0.000 0.993 68 E CA 0.749 57.145 56.400 -0.006 0.000 0.819 68 E CB -0.042 29.654 29.700 -0.006 0.000 0.745 68 E HN 0.218 nan 8.360 nan 0.000 0.477 69 R N 1.255 121.745 120.500 -0.017 0.000 2.061 69 R HA -0.061 4.279 4.340 0.000 0.000 0.230 69 R C 2.133 178.421 176.300 -0.020 0.000 1.140 69 R CA 1.749 57.834 56.100 -0.024 0.000 0.940 69 R CB -0.842 29.436 30.300 -0.037 0.000 0.839 69 R HN 0.140 nan 8.270 nan 0.000 0.429 70 A N 0.772 123.581 122.820 -0.017 0.000 1.883 70 A HA -0.150 4.170 4.320 0.000 0.000 0.217 70 A C 2.313 179.891 177.584 -0.009 0.000 1.186 70 A CA 1.784 53.813 52.037 -0.013 0.000 0.624 70 A CB -0.858 18.138 19.000 -0.008 0.000 0.822 70 A HN 0.368 nan 8.150 nan 0.000 0.444 71 L N -0.442 120.776 121.223 -0.007 0.000 2.043 71 L HA -0.218 4.122 4.340 0.000 0.000 0.212 71 L C 1.710 178.575 176.870 -0.007 0.000 1.075 71 L CA 1.537 56.373 54.840 -0.006 0.000 0.752 71 L CB -0.785 41.272 42.059 -0.004 0.000 0.891 71 L HN 0.350 nan 8.230 nan 0.000 0.432 72 D N -0.001 120.393 120.400 -0.010 0.000 2.403 72 D HA -0.056 4.584 4.640 0.000 0.000 0.227 72 D C 0.316 176.610 176.300 -0.011 0.000 0.995 72 D CA 0.778 54.772 54.000 -0.010 0.000 0.928 72 D CB 0.043 40.835 40.800 -0.013 0.000 0.887 72 D HN 0.434 nan 8.370 nan 0.000 0.529 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