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 3g71_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 0.000 176.068 176.117 -0.081 0.000 1.063 12 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 12 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 13 P HA 0.214 nan 4.420 nan 0.000 0.268 13 P C 0.617 177.820 177.300 -0.162 0.000 1.205 13 P CA -0.202 62.826 63.100 -0.119 0.000 0.771 13 P CB 0.929 32.499 31.700 -0.216 0.000 0.858 14 E N 1.326 121.517 120.200 -0.015 0.000 2.204 14 E HA -0.119 4.231 4.350 0.000 0.000 0.194 14 E C 1.424 178.048 176.600 0.040 0.000 0.989 14 E CA 0.788 57.196 56.400 0.013 0.000 0.824 14 E CB -0.124 29.615 29.700 0.065 0.000 0.756 14 E HN 0.709 nan 8.360 nan 0.000 0.477 15 W N 1.316 122.616 121.300 -0.000 0.000 2.584 15 W HA 0.049 4.709 4.660 -0.000 0.000 0.264 15 W C 1.144 177.663 176.519 -0.000 0.000 1.264 15 W CA 0.262 57.607 57.345 -0.000 0.000 1.306 15 W CB -0.341 29.119 29.460 -0.000 0.000 1.110 15 W HN -0.121 nan 8.180 nan 0.000 0.606 16 K N 0.866 120.821 120.400 -0.741 0.000 2.167 16 K HA -0.079 4.241 4.320 0.000 0.000 0.203 16 K C 2.256 178.678 176.600 -0.296 0.000 1.052 16 K CA 1.294 57.157 56.287 -0.707 0.000 0.956 16 K CB -0.118 31.878 32.500 -0.841 0.000 0.735 16 K HN 0.210 nan 8.250 nan 0.000 0.451 17 Q N 0.521 120.200 119.800 -0.202 0.000 2.137 17 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 17 Q C 1.608 177.577 176.000 -0.051 0.000 0.960 17 Q CA 1.037 56.776 55.803 -0.105 0.000 0.847 17 Q CB 0.192 28.884 28.738 -0.077 0.000 0.915 17 Q HN 0.327 nan 8.270 nan 0.000 0.448 18 E N 0.411 120.600 120.200 -0.018 0.000 2.208 18 E HA -0.186 4.164 4.350 0.000 0.000 0.193 18 E C 1.689 178.309 176.600 0.032 0.000 0.988 18 E CA 0.734 57.149 56.400 0.025 0.000 0.828 18 E CB 0.206 29.947 29.700 0.069 0.000 0.763 18 E HN 0.186 nan 8.360 nan 0.000 0.478 19 E N 0.461 120.678 120.200 0.029 0.000 2.112 19 E HA -0.099 4.251 4.350 0.000 0.000 0.190 19 E C 1.907 178.511 176.600 0.006 0.000 0.979 19 E CA 0.621 57.047 56.400 0.043 0.000 0.814 19 E CB 0.054 29.799 29.700 0.076 0.000 0.762 19 E HN -0.015 nan 8.360 nan 0.000 0.460 20 V N 1.521 121.418 119.914 -0.029 0.000 2.427 20 V HA -0.201 3.919 4.120 0.000 0.000 0.248 20 V C 1.371 177.456 176.094 -0.015 0.000 1.051 20 V CA 2.078 64.360 62.300 -0.030 0.000 1.048 20 V CB -0.476 31.316 31.823 -0.052 0.000 0.666 20 V HN 0.280 nan 8.190 nan 0.000 0.456 21 D N 0.081 120.474 120.400 -0.011 0.000 2.348 21 D HA 0.029 4.669 4.640 0.000 0.000 0.216 21 D C 1.921 178.224 176.300 0.005 0.000 0.970 21 D CA 1.201 55.199 54.000 -0.003 0.000 0.889 21 D CB 0.203 41.002 40.800 -0.002 0.000 0.912 21 D HN 0.490 nan 8.370 nan 0.000 0.524 22 A N -0.074 122.752 122.820 0.011 0.000 2.063 22 A HA 0.123 4.443 4.320 0.000 0.000 0.211 22 A C 2.121 179.714 177.584 0.014 0.000 1.177 22 A CA 0.037 52.085 52.037 0.017 0.000 0.759 22 A CB -0.013 19.005 19.000 0.029 0.000 0.857 22 A HN 0.105 nan 8.150 nan 0.000 0.468 23 I N -0.535 120.042 120.570 0.011 0.000 2.480 23 I HA -0.094 4.077 4.170 0.000 0.000 0.251 23 I C 1.990 178.109 176.117 0.004 0.000 1.124 23 I CA 0.616 61.921 61.300 0.008 0.000 1.444 23 I CB -0.040 37.964 38.000 0.006 0.000 1.098 23 I HN 0.073 nan 8.210 nan 0.000 0.428 24 V N 0.746 120.661 119.914 0.000 0.000 2.759 24 V HA -0.231 3.889 4.120 0.000 0.000 0.256 24 V C 2.337 178.432 176.094 0.001 0.000 1.080 24 V CA 1.635 63.934 62.300 -0.001 0.000 1.101 24 V CB -0.621 31.199 31.823 -0.005 0.000 0.698 24 V HN 0.442 nan 8.190 nan 0.000 0.477 25 E N -0.300 119.902 120.200 0.003 0.000 2.158 25 E HA -0.041 4.309 4.350 0.000 0.000 0.191 25 E C 1.890 178.493 176.600 0.005 0.000 0.982 25 E CA 0.710 57.112 56.400 0.004 0.000 0.823 25 E CB 0.043 29.747 29.700 0.007 0.000 0.766 25 E HN 0.504 nan 8.360 nan 0.000 0.468 26 M N 0.201 119.805 119.600 0.006 0.000 2.493 26 M HA 0.193 4.673 4.480 0.000 0.000 0.244 26 M C 0.948 177.251 176.300 0.005 0.000 1.182 26 M CA 0.063 55.367 55.300 0.006 0.000 0.981 26 M CB 0.650 33.256 32.600 0.009 0.000 1.551 26 M HN 0.134 nan 8.290 nan 0.000 0.476 27 I N -1.027 119.545 120.570 0.003 0.000 3.718 27 I HA -0.031 4.139 4.170 0.000 0.000 0.297 27 I C 1.774 177.892 176.117 0.002 0.000 1.220 27 I CA 0.478 61.779 61.300 0.002 0.000 1.381 27 I CB 0.350 38.350 38.000 0.001 0.000 1.238 27 I HN 0.218 nan 8.210 nan 0.000 0.448 28 E N 0.867 121.068 120.200 0.001 0.000 2.107 28 E HA -0.068 4.282 4.350 0.000 0.000 0.191 28 E C 1.028 177.629 176.600 0.002 0.000 0.982 28 E CA 0.944 57.345 56.400 0.001 0.000 0.809 28 E CB 0.142 29.843 29.700 0.001 0.000 0.756 28 E HN 0.441 nan 8.360 nan 0.000 0.459 64 N N -0.153 118.558 118.700 0.019 0.000 2.453 64 N HA -0.139 4.601 4.740 0.000 0.000 0.183 64 N C 1.041 176.552 175.510 0.003 0.000 1.041 64 N CA 1.590 54.646 53.050 0.010 0.000 0.900 64 N CB 0.145 38.638 38.487 0.010 0.000 0.961 64 N HN 0.591 nan 8.380 nan 0.000 0.443 65 T N -0.698 113.856 114.554 0.000 0.000 2.937 65 T HA 0.072 4.422 4.350 0.000 0.000 0.260 65 T C 1.874 176.560 174.700 -0.022 0.000 1.051 65 T CA 0.363 62.456 62.100 -0.012 0.000 1.141 65 T CB -0.282 68.577 68.868 -0.015 0.000 0.879 65 T HN 0.095 nan 8.240 nan 0.000 0.459 66 L N 0.152 121.362 121.223 -0.021 0.000 2.395 66 L HA 0.227 4.567 4.340 0.000 0.000 0.218 66 L C 2.425 179.285 176.870 -0.017 0.000 1.130 66 L CA 0.496 55.317 54.840 -0.032 0.000 0.826 66 L CB -0.451 41.590 42.059 -0.030 0.000 0.941 66 L HN 0.242 nan 8.230 nan 0.000 0.451 67 L N -0.850 120.369 121.223 -0.007 0.000 2.102 67 L HA -0.087 4.253 4.340 0.000 0.000 0.202 67 L C 2.385 179.251 176.870 -0.007 0.000 1.076 67 L CA 0.955 55.793 54.840 -0.003 0.000 0.761 67 L CB -0.352 41.709 42.059 0.003 0.000 0.921 67 L HN 0.211 nan 8.230 nan 0.000 0.444 68 E N 0.140 120.335 120.200 -0.008 0.000 2.110 68 E HA -0.262 4.088 4.350 0.000 0.000 0.193 68 E C 2.237 178.829 176.600 -0.014 0.000 0.988 68 E CA 1.027 57.422 56.400 -0.010 0.000 0.804 68 E CB 0.057 29.751 29.700 -0.010 0.000 0.745 68 E HN 0.192 nan 8.360 nan 0.000 0.458 69 R N 0.547 121.035 120.500 -0.020 0.000 2.092 69 R HA -0.064 4.276 4.340 0.000 0.000 0.231 69 R C 1.966 178.252 176.300 -0.023 0.000 1.119 69 R CA 1.396 57.481 56.100 -0.026 0.000 0.970 69 R CB -0.240 30.037 30.300 -0.039 0.000 0.864 69 R HN 0.121 nan 8.270 nan 0.000 0.440 70 A N -0.294 122.514 122.820 -0.019 0.000 2.067 70 A HA 0.029 4.349 4.320 0.000 0.000 0.217 70 A C 1.974 179.552 177.584 -0.010 0.000 1.156 70 A CA 0.775 52.803 52.037 -0.015 0.000 0.683 70 A CB -0.255 18.738 19.000 -0.011 0.000 0.808 70 A HN 0.319 nan 8.150 nan 0.000 0.455 71 L N -0.974 120.243 121.223 -0.009 0.000 2.162 71 L HA -0.048 4.292 4.340 0.000 0.000 0.205 71 L C 1.605 178.471 176.870 -0.008 0.000 1.086 71 L CA 0.775 55.611 54.840 -0.007 0.000 0.778 71 L CB -0.358 41.698 42.059 -0.005 0.000 0.928 71 L HN 0.251 nan 8.230 nan 0.000 0.446 72 D N 0.130 120.524 120.400 -0.010 0.000 2.309 72 D HA -0.078 4.562 4.640 0.000 0.000 0.212 72 D C 0.263 176.557 176.300 -0.010 0.000 0.968 72 D CA 0.884 54.877 54.000 -0.010 0.000 0.882 72 D CB 0.052 40.845 40.800 -0.012 0.000 0.918 72 D HN 0.352 nan 8.370 nan 0.000 0.503 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