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 3pcs_1_E DATA FIRST_RESID 122 DATA SEQUENCE AVLDVLKFYD SNTV 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 122 A HA 0.000 nan 4.320 nan 0.000 0.244 122 A C 0.000 177.588 177.584 0.007 0.000 1.274 122 A CA 0.000 52.042 52.037 0.008 0.000 0.836 122 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 V N 1.679 121.597 119.914 0.007 0.000 2.407 123 V HA -0.221 3.901 4.120 0.004 0.000 0.248 123 V C 2.381 178.476 176.094 0.002 0.000 1.055 123 V CA 2.220 64.522 62.300 0.003 0.000 1.049 123 V CB -0.984 30.841 31.823 0.004 0.000 0.662 123 V HN 0.502 nan 8.190 nan 0.000 0.455 124 L N 0.114 121.346 121.223 0.015 0.000 2.349 124 L HA -0.173 4.170 4.340 0.004 0.000 0.220 124 L C 1.951 178.827 176.870 0.009 0.000 1.130 124 L CA 1.583 56.436 54.840 0.023 0.000 0.791 124 L CB -1.018 41.074 42.059 0.055 0.000 0.918 124 L HN 0.289 nan 8.230 nan 0.000 0.444 125 D N -0.524 119.879 120.400 0.006 0.000 2.309 125 D HA -0.104 4.538 4.640 0.004 0.000 0.212 125 D C 2.213 178.501 176.300 -0.020 0.000 0.968 125 D CA 1.353 55.353 54.000 0.000 0.000 0.882 125 D CB 0.008 40.809 40.800 0.003 0.000 0.918 125 D HN 0.401 nan 8.370 nan 0.000 0.503 126 V N -1.839 118.056 119.914 -0.031 0.000 3.461 126 V HA 0.083 4.205 4.120 0.004 0.000 0.267 126 V C 0.872 176.913 176.094 -0.090 0.000 1.186 126 V CA 0.151 62.421 62.300 -0.049 0.000 1.154 126 V CB -0.548 31.250 31.823 -0.042 0.000 0.802 126 V HN -0.034 nan 8.190 nan 0.000 0.474 127 L N 1.624 122.772 121.223 -0.125 0.000 2.289 127 L HA 0.519 4.861 4.340 0.004 0.000 0.285 127 L C -0.118 176.597 176.870 -0.259 0.000 1.049 127 L CA -0.226 54.452 54.840 -0.270 0.000 0.804 127 L CB 1.419 43.232 42.059 -0.411 0.000 1.195 127 L HN 0.176 nan 8.230 nan 0.000 0.428 128 K N 4.282 124.510 120.400 -0.287 0.000 2.579 128 K HA 0.368 4.690 4.320 0.004 0.000 0.225 128 K C -1.071 175.454 176.600 -0.126 0.000 0.992 128 K CA -0.461 55.739 56.287 -0.144 0.000 1.018 128 K CB 0.930 33.392 32.500 -0.063 0.000 1.249 128 K HN 0.182 nan 8.250 nan 0.000 0.489 129 F N 2.071 122.043 119.950 0.036 0.000 2.578 129 F HA -0.031 4.498 4.527 0.002 0.000 0.376 129 F C 1.003 176.848 175.800 0.075 0.000 1.085 129 F CA -0.272 57.764 58.000 0.061 0.000 1.260 129 F CB 0.041 39.069 39.000 0.047 0.000 1.095 129 F HN 0.404 nan 8.300 nan 0.000 0.573 130 Y N 2.936 123.361 120.300 0.209 0.000 2.788 130 Y HA 0.061 4.612 4.550 0.001 0.000 0.341 130 Y C -0.237 175.727 175.900 0.107 0.000 1.258 130 Y CA -0.158 58.014 58.100 0.119 0.000 1.503 130 Y CB 0.307 38.826 38.460 0.098 0.000 1.325 130 Y HN 0.665 nan 8.280 nan 0.000 0.614 131 D N 2.810 122.708 120.400 -0.838 0.000 2.863 131 D HA 0.288 4.930 4.640 0.004 0.000 0.245 131 D C 0.108 175.880 176.300 -0.879 0.000 1.211 131 D CA -0.391 53.205 54.000 -0.674 0.000 0.888 131 D CB 1.835 42.474 40.800 -0.269 0.000 1.483 131 D HN 0.593 nan 8.370 nan 0.000 0.533 132 S N 2.084 117.446 115.700 -0.565 0.000 2.402 132 S HA -0.165 4.307 4.470 0.004 0.000 0.233 132 S C 1.221 175.727 174.600 -0.158 0.000 1.030 132 S CA 0.836 58.892 58.200 -0.240 0.000 1.003 132 S CB -0.203 62.979 63.200 -0.031 0.000 0.813 132 S HN 0.576 nan 8.310 nan 0.000 0.477 133 N N 1.643 120.249 118.700 -0.157 0.000 2.471 133 N HA 0.051 4.793 4.740 0.004 0.000 0.205 133 N C -0.510 174.953 175.510 -0.079 0.000 1.251 133 N CA 0.385 53.382 53.050 -0.088 0.000 0.843 133 N CB -0.045 38.399 38.487 -0.072 0.000 1.044 133 N HN 0.272 nan 8.380 nan 0.000 0.461 134 T N 0.067 114.564 114.554 -0.095 0.000 2.807 134 T HA 0.453 4.805 4.350 0.004 0.000 0.279 134 T C 0.604 175.294 174.700 -0.017 0.000 0.993 134 T CA -0.573 61.492 62.100 -0.058 0.000 0.970 134 T CB 2.313 71.136 68.868 -0.076 0.000 0.950 134 T HN -0.257 nan 8.240 nan 0.000 0.441 135 V N 0.000 119.911 119.914 -0.005 0.000 2.409 135 V HA 0.000 4.122 4.120 0.004 0.000 0.244 135 V CA 0.000 62.306 62.300 0.009 0.000 1.235 135 V CB 0.000 31.826 31.823 0.006 0.000 1.184 135 V HN 0.000 nan 8.190 nan 0.000 0.556