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 1mzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELLELDKWAS LWN 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 4.353 4.350 0.005 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 L N 5.432 126.655 121.223 -0.001 0.000 3.271 2 L HA -0.272 4.066 4.340 -0.003 0.000 0.625 2 L C -0.436 176.430 176.870 -0.007 0.000 1.016 2 L CA 0.426 55.264 54.840 -0.004 0.000 1.256 2 L CB -0.141 41.915 42.059 -0.005 0.000 1.457 2 L HN 0.285 8.515 8.230 0.001 0.000 0.754 3 L N -0.969 120.250 121.223 -0.006 0.000 4.146 3 L HA -0.472 3.865 4.340 -0.005 0.000 0.476 3 L C -0.908 175.955 176.870 -0.011 0.000 1.127 3 L CA 1.044 55.879 54.840 -0.008 0.000 0.669 3 L CB -1.969 40.084 42.059 -0.010 0.000 1.517 3 L HN 0.463 8.690 8.230 -0.005 0.000 0.782 4 E N -4.105 116.091 120.200 -0.007 0.000 3.838 4 E HA -0.375 3.977 4.350 0.002 0.000 0.153 4 E C -0.102 176.493 176.600 -0.009 0.000 0.944 4 E CA 0.633 57.029 56.400 -0.007 0.000 2.775 4 E CB -0.784 28.908 29.700 -0.013 0.000 1.492 4 E HN -0.381 7.931 8.360 -0.008 0.043 0.635 5 L N 1.754 122.965 121.223 -0.019 0.000 3.509 5 L HA -0.285 4.031 4.340 -0.040 0.000 0.608 5 L C -0.985 175.848 176.870 -0.061 0.000 1.032 5 L CA 0.575 55.393 54.840 -0.037 0.000 1.125 5 L CB -0.800 41.241 42.059 -0.030 0.000 1.218 5 L HN -0.241 7.981 8.230 -0.014 0.000 0.727 6 D N 4.712 125.070 120.400 -0.069 0.000 5.758 6 D HA -0.405 4.384 4.640 -0.065 -0.188 0.222 6 D C -0.885 175.320 176.300 -0.159 0.000 1.450 6 D CA 1.935 55.880 54.000 -0.092 0.000 0.892 6 D CB -0.596 40.150 40.800 -0.090 0.000 1.395 6 D HN 0.301 8.639 8.370 -0.052 0.000 0.804 7 K N -0.523 119.813 120.400 -0.107 0.000 3.548 7 K HA -0.414 3.926 4.320 0.033 0.000 0.316 7 K C -1.383 175.127 176.600 -0.150 0.000 1.177 7 K CA 0.233 56.468 56.287 -0.088 0.000 0.894 7 K CB -2.018 30.397 32.500 -0.141 0.000 1.392 7 K HN 0.541 8.680 8.250 -0.073 0.067 0.451 8 W N -3.915 117.307 121.300 -0.130 0.000 4.599 8 W HA -0.433 4.153 4.660 -0.124 0.000 0.437 8 W C -1.427 174.997 176.519 -0.158 0.000 1.771 8 W CA -0.367 56.875 57.345 -0.172 0.000 0.758 8 W CB -2.232 27.066 29.460 -0.270 0.000 2.910 8 W HN -0.204 8.026 8.180 0.084 0.000 0.944 9 A N 3.468 126.212 122.820 -0.127 0.000 1.897 9 A HA -0.550 3.850 4.320 -0.110 -0.146 0.251 9 A C -0.019 177.409 177.584 -0.259 0.000 1.288 9 A CA 0.730 52.684 52.037 -0.139 0.000 0.747 9 A CB -1.017 17.970 19.000 -0.021 0.000 1.182 9 A HN 0.258 8.391 8.150 -0.030 0.000 0.292 10 S N -0.200 115.335 115.700 -0.276 0.000 4.150 10 S HA -0.310 4.099 4.470 -0.295 -0.115 0.551 10 S C -1.275 172.934 174.600 -0.651 0.000 1.874 10 S CA 1.976 59.972 58.200 -0.339 0.000 4.241 10 S CB -0.040 63.037 63.200 -0.205 0.000 0.292 10 S HN 0.243 8.437 8.310 -0.193 0.000 0.469 11 L N -4.615 116.231 121.223 -0.628 0.000 2.612 11 L HA 0.276 3.699 4.340 -1.738 -0.126 0.256 11 L C -1.638 175.047 176.870 -0.309 0.000 0.949 11 L CA -0.628 53.626 54.840 -0.977 0.000 0.867 11 L CB 1.795 43.211 42.059 -1.073 0.000 1.417 11 L HN -0.369 7.631 8.230 -0.383 0.000 0.414 12 W N -0.852 120.438 121.300 -0.017 0.000 2.223 12 W HA 0.021 4.708 4.660 0.046 0.000 0.334 12 W C -1.350 175.225 176.519 0.093 0.000 1.334 12 W CA 0.158 57.570 57.345 0.112 0.000 1.246 12 W CB -0.210 29.384 29.460 0.222 0.000 1.184 12 W HN 0.197 8.201 8.180 -0.293 0.000 0.563 13 N N 0.000 118.887 118.700 0.312 0.000 0.000 13 N HA 0.000 4.891 4.740 0.252 0.000 0.000 13 N CA 0.000 53.171 53.050 0.202 0.000 0.000 13 N CB 0.000 38.551 38.487 0.106 0.000 0.000 13 N HN 0.000 8.543 8.380 0.272 0.000 0.000