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 1wnn_10_A DATA FIRST_RESID 1 DATA SEQUENCE ETPAQRQARL LRMSAYAAKR QAS 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 1 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.001 0.000 0.812 2 T N 0.434 114.988 114.554 0.000 0.000 2.813 2 T HA 0.201 4.551 4.350 0.001 0.000 0.297 2 T C -0.051 174.650 174.700 0.001 0.000 1.036 2 T CA -1.812 60.289 62.100 0.001 0.000 1.044 2 T CB 0.065 68.933 68.868 0.000 0.000 0.993 2 T HN -0.192 8.048 8.240 0.000 0.000 0.535 3 P HA -0.277 4.145 4.420 0.002 0.000 0.215 3 P C 1.088 178.389 177.300 0.002 0.000 1.157 3 P CA 2.868 65.969 63.100 0.002 0.000 0.874 3 P CB -0.308 31.393 31.700 0.002 0.000 0.790 4 A N -4.103 118.718 122.820 0.002 0.000 1.858 4 A HA -0.218 4.104 4.320 0.002 0.000 0.216 4 A C 2.337 179.922 177.584 0.002 0.000 1.190 4 A CA 3.123 55.161 52.037 0.002 0.000 0.617 4 A CB -0.601 18.399 19.000 0.001 0.000 0.827 4 A HN 0.153 8.303 8.150 0.001 0.000 0.443 5 Q N -1.227 118.574 119.800 0.001 0.000 2.050 5 Q HA -0.374 3.966 4.340 0.000 0.000 0.202 5 Q C 2.316 178.317 176.000 0.002 0.000 0.980 5 Q CA 3.259 59.062 55.803 0.001 0.000 0.840 5 Q CB -0.084 28.654 28.738 -0.000 0.000 0.898 5 Q HN -0.622 7.649 8.270 0.001 0.000 0.424 6 R N -1.118 119.384 120.500 0.002 0.000 2.080 6 R HA -0.389 3.953 4.340 0.003 0.000 0.236 6 R C 2.625 178.927 176.300 0.005 0.000 1.137 6 R CA 3.728 59.830 56.100 0.003 0.000 0.943 6 R CB -0.136 30.166 30.300 0.003 0.000 0.846 6 R HN 0.493 8.649 8.270 0.002 0.115 0.431 7 Q N -1.620 118.183 119.800 0.004 0.000 2.124 7 Q HA -0.289 4.054 4.340 0.006 0.000 0.202 7 Q C 2.208 178.212 176.000 0.006 0.000 0.977 7 Q CA 3.098 58.904 55.803 0.005 0.000 0.850 7 Q CB -0.210 28.530 28.738 0.005 0.000 0.901 7 Q HN -0.182 8.090 8.270 0.004 0.000 0.429 8 A N 0.255 123.078 122.820 0.005 0.000 1.851 8 A HA -0.347 3.977 4.320 0.006 0.000 0.216 8 A C 2.088 179.677 177.584 0.007 0.000 1.195 8 A CA 3.232 55.273 52.037 0.005 0.000 0.622 8 A CB -0.872 18.130 19.000 0.003 0.000 0.831 8 A HN 0.143 8.195 8.150 0.004 0.100 0.444 9 R N -1.950 118.554 120.500 0.006 0.000 2.152 9 R HA -0.315 4.029 4.340 0.006 0.000 0.232 9 R C 2.680 178.988 176.300 0.013 0.000 1.117 9 R CA 3.050 59.154 56.100 0.007 0.000 0.981 9 R CB -0.155 30.148 30.300 0.004 0.000 0.870 9 R HN -0.288 7.984 8.270 0.004 0.000 0.451 10 L N 0.595 121.825 121.223 0.012 0.000 1.994 10 L HA -0.365 3.984 4.340 0.016 0.000 0.208 10 L C 2.102 178.983 176.870 0.019 0.000 1.071 10 L CA 3.444 58.293 54.840 0.014 0.000 0.745 10 L CB -0.316 41.750 42.059 0.011 0.000 0.892 10 L HN 0.006 8.123 8.230 0.009 0.118 0.431 11 L N -1.770 119.464 121.223 0.017 0.000 2.027 11 L HA -0.335 4.016 4.340 0.019 0.000 0.206 11 L C 2.404 179.292 176.870 0.030 0.000 1.074 11 L CA 3.176 58.028 54.840 0.020 0.000 0.745 11 L CB -0.995 41.074 42.059 0.016 0.000 0.898 11 L HN -0.137 8.101 8.230 0.014 0.000 0.433 12 R N -1.158 119.359 120.500 0.029 0.000 2.073 12 R HA -0.341 4.027 4.340 0.046 0.000 0.234 12 R C 2.078 178.415 176.300 0.062 0.000 1.134 12 R CA 3.000 59.123 56.100 0.039 0.000 0.952 12 R CB -0.304 30.008 30.300 0.020 0.000 0.850 12 R HN -0.172 8.110 8.270 0.021 0.000 0.433 13 M N -0.397 119.232 119.600 0.049 0.000 2.065 13 M HA -0.392 4.134 4.480 0.077 0.000 0.259 13 M C 2.106 178.453 176.300 0.079 0.000 1.071 13 M CA 4.093 59.431 55.300 0.064 0.000 1.109 13 M CB -0.042 32.582 32.600 0.040 0.000 1.313 13 M HN 0.500 8.683 8.290 0.033 0.127 0.408 14 S N -1.199 114.532 115.700 0.051 0.000 2.399 14 S HA -0.305 4.187 4.470 0.037 0.000 0.231 14 S C 1.814 176.440 174.600 0.042 0.000 1.022 14 S CA 3.316 61.540 58.200 0.039 0.000 0.983 14 S CB -0.421 62.793 63.200 0.024 0.000 0.803 14 S HN -0.325 8.010 8.310 0.040 0.000 0.480 15 A N 2.168 125.022 122.820 0.058 0.000 1.841 15 A HA -0.250 4.091 4.320 0.035 0.000 0.216 15 A C 1.569 179.201 177.584 0.080 0.000 1.199 15 A CA 3.077 55.151 52.037 0.061 0.000 0.621 15 A CB -1.082 17.959 19.000 0.069 0.000 0.835 15 A HN -0.008 7.960 8.150 0.059 0.217 0.445 16 Y N -0.148 120.152 120.300 -0.000 0.000 2.274 16 Y HA -0.473 4.077 4.550 -0.000 0.000 0.290 16 Y C 1.574 177.474 175.900 -0.000 0.000 1.145 16 Y CA 2.970 61.070 58.100 -0.000 0.000 1.203 16 Y CB 0.119 38.579 38.460 -0.000 0.000 0.984 16 Y HN -0.188 8.229 8.280 0.228 0.000 0.533 17 A N -0.816 122.036 122.820 0.054 0.000 1.829 17 A HA -0.470 3.841 4.320 -0.015 0.000 0.216 17 A C 1.646 179.175 177.584 -0.092 0.000 1.207 17 A CA 2.964 54.992 52.037 -0.015 0.000 0.622 17 A CB -1.065 17.956 19.000 0.035 0.000 0.846 17 A HN -0.106 8.102 8.150 0.134 0.022 0.447 18 A N -3.159 119.630 122.820 -0.052 0.000 1.940 18 A HA -0.289 4.000 4.320 -0.052 0.000 0.219 18 A C 0.811 178.341 177.584 -0.089 0.000 1.176 18 A CA 2.570 54.574 52.037 -0.056 0.000 0.631 18 A CB -0.594 18.389 19.000 -0.029 0.000 0.814 18 A HN -0.380 7.758 8.150 -0.020 0.000 0.446 19 K N -3.069 117.264 120.400 -0.113 0.000 2.097 19 K HA -0.271 3.997 4.320 -0.086 0.000 0.206 19 K C 0.678 177.154 176.600 -0.207 0.000 1.049 19 K CA 1.943 58.149 56.287 -0.134 0.000 0.933 19 K CB 0.263 32.694 32.500 -0.116 0.000 0.717 19 K HN -0.496 7.681 8.250 -0.093 0.017 0.442 20 R N -2.048 118.248 120.500 -0.340 0.000 2.598 20 R HA 0.100 4.280 4.340 -0.267 0.000 0.279 20 R C 0.425 176.606 176.300 -0.197 0.000 0.984 20 R CA -0.326 55.564 56.100 -0.350 0.000 0.999 20 R CB 0.956 30.855 30.300 -0.669 0.000 1.114 20 R HN -0.292 7.641 8.270 -0.384 0.107 0.493 21 Q N 1.041 120.761 119.800 -0.133 0.000 2.117 21 Q HA -0.451 3.852 4.340 -0.061 0.000 0.177 21 Q C -0.191 175.771 176.000 -0.063 0.000 2.920 21 Q CA 3.050 58.805 55.803 -0.079 0.000 0.193 21 Q CB -0.749 27.949 28.738 -0.067 0.000 0.212 21 Q HN 0.781 8.971 8.270 -0.132 0.000 0.373 22 A N 1.245 124.025 122.820 -0.066 0.000 3.030 22 A HA -0.086 4.211 4.320 -0.038 0.000 0.273 22 A C -1.348 176.207 177.584 -0.049 0.000 1.841 22 A CA 0.237 52.244 52.037 -0.049 0.000 1.479 22 A CB -1.353 17.621 19.000 -0.043 0.000 1.048 22 A HN -0.099 7.950 8.150 -0.080 0.053 0.612 23 S N 0.000 115.673 115.700 -0.044 0.000 2.498 23 S HA 0.000 4.448 4.470 -0.036 0.000 0.327 23 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 23 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 23 S HN 0.000 8.237 8.310 -0.042 0.048 0.517