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 1ycp_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQG 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.461 109.268 108.800 0.012 0.000 2.530 2 G HA2 -0.210 3.750 3.960 0.001 0.000 0.247 2 G HA3 -0.210 3.750 3.960 0.001 0.000 0.247 2 G C -0.050 174.862 174.900 0.021 0.000 1.067 2 G CA 0.874 45.981 45.100 0.012 0.000 0.650 2 G HN 1.363 nan 8.290 nan 0.000 0.531 3 L N 1.865 123.104 121.223 0.027 0.000 2.312 3 L HA 0.400 4.740 4.340 0.001 0.000 0.287 3 L C 0.998 177.902 176.870 0.058 0.000 1.091 3 L CA -0.250 54.614 54.840 0.040 0.000 0.846 3 L CB 0.540 42.618 42.059 0.033 0.000 1.219 3 L HN 0.242 nan 8.230 nan 0.000 0.439 4 R N 4.695 125.248 120.500 0.089 0.000 2.446 4 R HA 0.026 4.367 4.340 0.001 0.000 0.314 4 R C -1.287 175.089 176.300 0.127 0.000 1.003 4 R CA -1.018 55.165 56.100 0.138 0.000 1.018 4 R CB 0.085 30.529 30.300 0.240 0.000 0.945 4 R HN 0.358 nan 8.270 nan 0.000 0.419 5 P HA -0.225 nan 4.420 nan 0.000 0.214 5 P C 0.604 177.896 177.300 -0.012 0.000 1.169 5 P CA 1.412 64.530 63.100 0.030 0.000 0.908 5 P CB 0.130 31.843 31.700 0.020 0.000 0.791 6 L N -3.796 117.407 121.223 -0.033 0.000 2.633 6 L HA -0.050 4.291 4.340 0.001 0.000 0.235 6 L C 1.257 177.755 176.870 -0.621 0.000 1.163 6 L CA 0.913 55.595 54.840 -0.263 0.000 0.859 6 L CB -0.424 41.480 42.059 -0.259 0.000 0.973 6 L HN -0.002 nan 8.230 nan 0.000 0.451 7 F N -2.029 117.921 119.950 -0.000 0.000 1.885 7 F HA 0.102 4.629 4.527 -0.000 0.000 0.228 7 F C 2.117 177.917 175.800 -0.000 0.000 1.217 7 F CA -0.329 57.671 58.000 -0.000 0.000 1.307 7 F CB -0.188 38.812 39.000 -0.000 0.000 1.822 7 F HN -0.338 nan 8.300 nan 0.000 0.336 8 E N 1.261 121.597 120.200 0.226 0.000 2.021 8 E HA -0.180 4.171 4.350 0.001 0.000 0.200 8 E C 1.849 178.489 176.600 0.067 0.000 1.015 8 E CA 1.747 58.217 56.400 0.117 0.000 0.824 8 E CB -0.148 29.604 29.700 0.087 0.000 0.762 8 E HN 0.068 nan 8.360 nan 0.000 0.454 9 K N 0.457 120.888 120.400 0.052 0.000 2.281 9 K HA -0.124 4.197 4.320 0.001 0.000 0.203 9 K C 1.743 178.346 176.600 0.006 0.000 1.046 9 K CA 0.988 57.289 56.287 0.024 0.000 0.938 9 K CB -0.052 32.459 32.500 0.018 0.000 0.737 9 K HN 0.103 nan 8.250 nan 0.000 0.458 10 K N 0.233 120.630 120.400 -0.005 0.000 2.352 10 K HA 0.005 4.325 4.320 0.001 0.000 0.194 10 K C 0.107 176.699 176.600 -0.013 0.000 1.038 10 K CA -0.023 56.245 56.287 -0.031 0.000 1.023 10 K CB 0.371 32.819 32.500 -0.088 0.000 0.840 10 K HN 0.102 nan 8.250 nan 0.000 0.519 11 Q N 0.756 120.566 119.800 0.016 0.000 2.451 11 Q HA -0.137 4.203 4.340 0.001 0.000 0.292 11 Q C -1.861 174.160 176.000 0.035 0.000 1.390 11 Q CA -0.118 55.703 55.803 0.029 0.000 0.753 11 Q CB -1.186 27.561 28.738 0.015 0.000 1.128 11 Q HN 0.010 nan 8.270 nan 0.000 0.402 12 V N 1.711 121.666 119.914 0.068 0.000 2.789 12 V HA 0.453 4.574 4.120 0.001 0.000 0.311 12 V C 0.386 176.628 176.094 0.245 0.000 1.073 12 V CA -0.747 61.609 62.300 0.094 0.000 0.921 12 V CB 1.954 33.768 31.823 -0.015 0.000 1.009 12 V HN 0.407 nan 8.190 nan 0.000 0.426 13 Q N 1.573 121.495 119.800 0.204 0.000 2.665 13 Q HA 0.591 4.932 4.340 0.001 0.000 0.176 13 Q C 0.507 176.638 176.000 0.220 0.000 1.025 13 Q CA -0.436 55.476 55.803 0.181 0.000 0.953 13 Q CB 0.917 29.704 28.738 0.082 0.000 2.143 13 Q HN 0.863 nan 8.270 nan 0.000 0.464 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 14 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925