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 3cd6_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 0.000 176.059 176.117 -0.097 0.000 1.063 12 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 12 I CB 0.000 37.944 38.000 -0.092 0.000 1.214 13 P HA 0.233 nan 4.420 nan 0.000 0.269 13 P C 0.588 177.788 177.300 -0.166 0.000 1.209 13 P CA -0.291 62.741 63.100 -0.113 0.000 0.776 13 P CB 0.923 32.538 31.700 -0.142 0.000 0.876 14 E N 1.070 121.258 120.200 -0.021 0.000 2.110 14 E HA -0.158 4.192 4.350 0.000 0.000 0.193 14 E C 1.616 178.227 176.600 0.019 0.000 0.988 14 E CA 1.043 57.446 56.400 0.005 0.000 0.804 14 E CB -0.216 29.521 29.700 0.062 0.000 0.745 14 E HN 0.703 nan 8.360 nan 0.000 0.458 15 W N 1.568 122.868 121.300 -0.000 0.000 2.425 15 W HA -0.082 4.578 4.660 -0.000 0.000 0.277 15 W C 1.221 177.740 176.519 -0.000 0.000 1.231 15 W CA 0.525 57.870 57.345 -0.000 0.000 1.248 15 W CB -0.472 28.988 29.460 -0.000 0.000 1.117 15 W HN -0.088 nan 8.180 nan 0.000 0.568 16 K N 0.795 120.727 120.400 -0.779 0.000 2.103 16 K HA -0.131 4.189 4.320 0.000 0.000 0.204 16 K C 2.353 178.773 176.600 -0.301 0.000 1.052 16 K CA 1.741 57.584 56.287 -0.740 0.000 0.945 16 K CB -0.261 31.719 32.500 -0.868 0.000 0.722 16 K HN 0.225 nan 8.250 nan 0.000 0.443 17 Q N 0.531 120.204 119.800 -0.212 0.000 2.123 17 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 17 Q C 1.653 177.621 176.000 -0.053 0.000 0.966 17 Q CA 1.190 56.927 55.803 -0.110 0.000 0.845 17 Q CB 0.104 28.793 28.738 -0.082 0.000 0.907 17 Q HN 0.359 nan 8.270 nan 0.000 0.439 18 E N 0.333 120.521 120.200 -0.020 0.000 2.285 18 E HA -0.169 4.181 4.350 0.000 0.000 0.194 18 E C 1.644 178.267 176.600 0.039 0.000 0.997 18 E CA 0.608 57.023 56.400 0.025 0.000 0.845 18 E CB 0.208 29.947 29.700 0.065 0.000 0.782 18 E HN 0.189 nan 8.360 nan 0.000 0.491 19 E N 0.408 120.632 120.200 0.039 0.000 2.158 19 E HA -0.086 4.264 4.350 0.000 0.000 0.191 19 E C 1.864 178.474 176.600 0.017 0.000 0.982 19 E CA 0.528 56.963 56.400 0.059 0.000 0.823 19 E CB 0.101 29.866 29.700 0.109 0.000 0.766 19 E HN -0.010 nan 8.360 nan 0.000 0.468 20 V N 1.537 121.440 119.914 -0.019 0.000 2.343 20 V HA -0.227 3.893 4.120 0.000 0.000 0.247 20 V C 1.578 177.667 176.094 -0.009 0.000 1.051 20 V CA 2.130 64.416 62.300 -0.023 0.000 1.036 20 V CB -0.525 31.270 31.823 -0.045 0.000 0.654 20 V HN 0.292 nan 8.190 nan 0.000 0.451 21 D N 0.381 120.777 120.400 -0.006 0.000 2.219 21 D HA -0.086 4.554 4.640 0.000 0.000 0.205 21 D C 2.118 178.423 176.300 0.009 0.000 0.970 21 D CA 1.509 55.509 54.000 0.001 0.000 0.851 21 D CB -0.096 40.706 40.800 0.002 0.000 0.943 21 D HN 0.481 nan 8.370 nan 0.000 0.488 22 A N 0.227 123.057 122.820 0.016 0.000 2.021 22 A HA 0.017 4.337 4.320 0.000 0.000 0.216 22 A C 2.244 179.839 177.584 0.018 0.000 1.163 22 A CA 0.360 52.410 52.037 0.021 0.000 0.676 22 A CB -0.274 18.746 19.000 0.034 0.000 0.818 22 A HN 0.149 nan 8.150 nan 0.000 0.453 23 I N -0.765 119.814 120.570 0.016 0.000 2.480 23 I HA -0.103 4.067 4.170 0.000 0.000 0.251 23 I C 2.097 178.218 176.117 0.007 0.000 1.124 23 I CA 0.519 61.827 61.300 0.013 0.000 1.444 23 I CB -0.089 37.918 38.000 0.012 0.000 1.098 23 I HN 0.086 nan 8.210 nan 0.000 0.428 24 V N 0.842 120.758 119.914 0.004 0.000 2.490 24 V HA -0.264 3.856 4.120 0.000 0.000 0.250 24 V C 2.439 178.535 176.094 0.003 0.000 1.061 24 V CA 1.820 64.121 62.300 0.001 0.000 1.064 24 V CB -0.591 31.230 31.823 -0.002 0.000 0.670 24 V HN 0.464 nan 8.190 nan 0.000 0.461 25 E N -0.337 119.866 120.200 0.005 0.000 2.150 25 E HA -0.172 4.178 4.350 0.000 0.000 0.193 25 E C 2.155 178.759 176.600 0.006 0.000 0.985 25 E CA 1.125 57.528 56.400 0.006 0.000 0.814 25 E CB -0.033 29.671 29.700 0.008 0.000 0.752 25 E HN 0.536 nan 8.360 nan 0.000 0.466 26 M N -0.123 119.482 119.600 0.007 0.000 2.541 26 M HA 0.059 4.539 4.480 0.000 0.000 0.252 26 M C 1.737 178.040 176.300 0.006 0.000 1.125 26 M CA 0.395 55.700 55.300 0.007 0.000 1.091 26 M CB 0.359 32.965 32.600 0.010 0.000 1.420 26 M HN 0.137 nan 8.290 nan 0.000 0.486 27 I N -0.274 120.299 120.570 0.005 0.000 2.584 27 I HA -0.154 4.016 4.170 0.000 0.000 0.255 27 I C 1.882 178.001 176.117 0.002 0.000 1.145 27 I CA 0.969 62.271 61.300 0.003 0.000 1.462 27 I CB -0.086 37.916 38.000 0.002 0.000 1.102 27 I HN 0.262 nan 8.210 nan 0.000 0.433 28 E N 0.598 120.799 120.200 0.002 0.000 2.152 28 E HA -0.072 4.279 4.350 0.000 0.000 0.192 28 E C 1.115 177.716 176.600 0.002 0.000 0.983 28 E CA 0.862 57.263 56.400 0.002 0.000 0.818 28 E CB 0.123 29.824 29.700 0.002 0.000 0.758 28 E HN 0.477 nan 8.360 nan 0.000 0.467 64 N N -0.085 118.630 118.700 0.025 0.000 2.573 64 N HA -0.122 4.618 4.740 0.000 0.000 0.187 64 N C 0.876 176.390 175.510 0.007 0.000 1.107 64 N CA 1.518 54.577 53.050 0.015 0.000 0.918 64 N CB 0.221 38.715 38.487 0.013 0.000 0.966 64 N HN 0.570 nan 8.380 nan 0.000 0.448 65 T N -1.453 113.104 114.554 0.005 0.000 3.031 65 T HA 0.136 4.486 4.350 0.000 0.000 0.254 65 T C 1.844 176.533 174.700 -0.018 0.000 1.060 65 T CA 0.057 62.152 62.100 -0.008 0.000 1.135 65 T CB -0.193 68.668 68.868 -0.013 0.000 0.896 65 T HN 0.058 nan 8.240 nan 0.000 0.472 66 L N 0.318 121.532 121.223 -0.015 0.000 2.395 66 L HA 0.259 4.599 4.340 0.000 0.000 0.218 66 L C 2.326 179.190 176.870 -0.010 0.000 1.130 66 L CA 0.480 55.306 54.840 -0.024 0.000 0.826 66 L CB -0.421 41.627 42.059 -0.018 0.000 0.941 66 L HN 0.239 nan 8.230 nan 0.000 0.451 67 L N -0.938 120.285 121.223 -0.000 0.000 2.168 67 L HA -0.067 4.273 4.340 0.000 0.000 0.203 67 L C 2.341 179.209 176.870 -0.003 0.000 1.078 67 L CA 0.870 55.711 54.840 0.002 0.000 0.780 67 L CB -0.319 41.745 42.059 0.008 0.000 0.939 67 L HN 0.204 nan 8.230 nan 0.000 0.451 68 E N 0.160 120.357 120.200 -0.005 0.000 2.153 68 E HA -0.251 4.099 4.350 0.000 0.000 0.194 68 E C 2.215 178.808 176.600 -0.012 0.000 0.988 68 E CA 0.937 57.333 56.400 -0.007 0.000 0.811 68 E CB 0.112 29.807 29.700 -0.007 0.000 0.746 68 E HN 0.179 nan 8.360 nan 0.000 0.466 69 R N 0.516 121.005 120.500 -0.018 0.000 2.090 69 R HA -0.023 4.317 4.340 0.000 0.000 0.228 69 R C 1.900 178.188 176.300 -0.020 0.000 1.110 69 R CA 1.359 57.445 56.100 -0.024 0.000 0.973 69 R CB -0.226 30.052 30.300 -0.037 0.000 0.869 69 R HN 0.098 nan 8.270 nan 0.000 0.440 70 A N -0.357 122.454 122.820 -0.016 0.000 2.119 70 A HA 0.065 4.385 4.320 0.000 0.000 0.216 70 A C 1.910 179.489 177.584 -0.008 0.000 1.152 70 A CA 0.673 52.703 52.037 -0.012 0.000 0.708 70 A CB -0.223 18.772 19.000 -0.008 0.000 0.805 70 A HN 0.326 nan 8.150 nan 0.000 0.460 71 L N -1.135 120.083 121.223 -0.007 0.000 2.249 71 L HA -0.026 4.314 4.340 0.000 0.000 0.207 71 L C 1.665 178.531 176.870 -0.006 0.000 1.090 71 L CA 0.592 55.429 54.840 -0.005 0.000 0.802 71 L CB -0.297 41.760 42.059 -0.003 0.000 0.947 71 L HN 0.234 nan 8.230 nan 0.000 0.453 72 D N 0.658 121.053 120.400 -0.009 0.000 2.221 72 D HA -0.108 4.532 4.640 0.000 0.000 0.204 72 D C 0.237 176.532 176.300 -0.009 0.000 0.982 72 D CA 1.167 55.162 54.000 -0.009 0.000 0.857 72 D CB -0.108 40.685 40.800 -0.011 0.000 0.934 72 D HN 0.591 nan 8.370 nan 0.000 0.475 73 D N 0.000 120.394 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000