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 3cdg_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLFL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.004 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 M N 3.440 123.042 119.600 0.004 0.000 2.243 2 M HA 0.812 5.292 4.480 -0.000 0.000 0.341 2 M C 0.788 177.091 176.300 0.006 0.000 1.130 2 M CA 0.577 55.879 55.300 0.004 0.000 1.162 2 M CB 0.709 33.311 32.600 0.003 0.000 1.497 2 M HN 1.531 nan 8.290 nan 0.000 0.456 3 A N 3.318 126.142 122.820 0.007 0.000 2.609 3 A HA 0.160 4.480 4.320 -0.000 0.000 0.232 3 A C -1.234 176.358 177.584 0.012 0.000 1.041 3 A CA -0.730 51.313 52.037 0.010 0.000 0.753 3 A CB -0.780 18.226 19.000 0.011 0.000 0.966 3 A HN 0.846 nan 8.150 nan 0.000 0.510 4 P HA 0.083 nan 4.420 nan 0.000 0.245 4 P C 0.133 177.448 177.300 0.023 0.000 1.203 4 P CA 0.550 63.660 63.100 0.016 0.000 0.792 4 P CB 0.250 31.958 31.700 0.014 0.000 0.997 5 R N -0.756 119.759 120.500 0.026 0.000 2.531 5 R HA 0.447 4.786 4.340 -0.000 0.000 0.293 5 R C -0.742 175.583 176.300 0.043 0.000 1.124 5 R CA -0.317 55.807 56.100 0.039 0.000 0.945 5 R CB 1.256 31.577 30.300 0.035 0.000 1.195 5 R HN -0.273 nan 8.270 nan 0.000 0.433 6 T N 2.601 117.187 114.554 0.054 0.000 2.973 6 T HA 0.508 4.858 4.350 -0.000 0.000 0.308 6 T C -0.249 174.498 174.700 0.078 0.000 1.177 6 T CA -0.510 61.618 62.100 0.047 0.000 0.938 6 T CB 0.483 69.364 68.868 0.022 0.000 1.791 6 T HN 0.441 nan 8.240 nan 0.000 0.581 7 L N 0.583 121.845 121.223 0.065 0.000 2.333 7 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 7 L C -1.159 175.782 176.870 0.120 0.000 1.010 7 L CA -0.869 54.031 54.840 0.101 0.000 0.818 7 L CB 1.662 43.755 42.059 0.057 0.000 1.306 7 L HN 0.577 nan 8.230 nan 0.000 0.430 8 F N 3.298 123.248 119.950 -0.000 0.000 2.318 8 F HA 0.349 4.876 4.527 -0.000 0.000 0.356 8 F C 0.461 176.261 175.800 -0.000 0.000 1.109 8 F CA -0.399 57.601 58.000 -0.000 0.000 1.234 8 F CB 0.281 39.281 39.000 -0.000 0.000 1.545 8 F HN 0.183 nan 8.300 nan 0.000 0.534 9 L N 0.000 121.242 121.223 0.032 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.858 54.840 0.030 0.000 0.813 9 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502