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 1jyc_1_R DATA FIRST_RESID 1 DATA SEQUENCE RVWYPYGSYL TASGS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.362 176.300 0.103 0.000 0.893 1 R CA 0.000 56.161 56.100 0.102 0.000 0.921 1 R CB 0.000 30.344 30.300 0.074 0.000 0.687 2 V N 0.101 120.085 119.914 0.118 0.000 2.344 2 V HA 0.226 4.346 4.120 0.000 0.000 0.198 2 V C 1.014 177.191 176.094 0.139 0.000 1.042 2 V CA 1.014 63.324 62.300 0.016 0.000 1.150 2 V CB -0.511 31.203 31.823 -0.182 0.000 0.716 2 V HN 0.550 nan 8.190 nan 0.000 0.472 3 W N 0.720 122.038 121.300 0.030 0.000 2.576 3 W HA 0.666 5.326 4.660 -0.000 0.000 0.360 3 W C -0.942 175.626 176.519 0.081 0.000 1.109 3 W CA -2.637 54.709 57.345 0.002 0.000 1.237 3 W CB -0.110 29.324 29.460 -0.044 0.000 1.369 3 W HN 0.470 nan 8.180 nan 0.000 0.609 4 Y N 0.700 121.116 120.300 0.193 0.000 2.373 4 Y HA 0.544 5.094 4.550 0.000 0.000 0.327 4 Y C -2.087 173.744 175.900 -0.115 0.000 1.036 4 Y CA -3.514 54.602 58.100 0.028 0.000 1.265 4 Y CB -0.143 38.354 38.460 0.062 0.000 1.108 4 Y HN 0.293 nan 8.280 nan 0.000 0.471 5 P HA -0.222 nan 4.420 nan 0.000 0.224 5 P C -0.350 176.777 177.300 -0.288 0.000 1.094 5 P CA 1.293 64.156 63.100 -0.396 0.000 0.964 5 P CB 0.159 31.680 31.700 -0.299 0.000 0.595 6 Y N -0.248 119.992 120.300 -0.100 0.000 2.851 6 Y HA 0.300 4.850 4.550 0.000 0.000 0.369 6 Y C 1.721 177.641 175.900 0.034 0.000 1.226 6 Y CA -0.588 57.477 58.100 -0.057 0.000 1.949 6 Y CB -0.891 37.529 38.460 -0.067 0.000 2.059 6 Y HN 0.156 nan 8.280 nan 0.000 0.420 7 G N -0.102 108.858 108.800 0.266 0.000 2.593 7 G HA2 0.078 4.038 3.960 0.000 0.000 0.279 7 G HA3 0.078 4.038 3.960 0.000 0.000 0.279 7 G C 0.789 175.853 174.900 0.273 0.000 1.329 7 G CA 0.146 45.562 45.100 0.526 0.000 1.036 7 G HN 0.451 nan 8.290 nan 0.000 0.555 8 S N -2.175 113.639 115.700 0.189 0.000 3.037 8 S HA 0.381 4.851 4.470 0.000 0.000 0.173 8 S C 0.413 175.015 174.600 0.004 0.000 0.681 8 S CA -0.308 57.886 58.200 -0.011 0.000 0.807 8 S CB -0.315 62.818 63.200 -0.112 0.000 0.789 8 S HN 0.401 nan 8.310 nan 0.000 0.637 9 Y N 1.345 121.690 120.300 0.075 0.000 2.540 9 Y HA 0.489 5.039 4.550 -0.000 0.000 0.371 9 Y C 0.905 176.852 175.900 0.079 0.000 1.337 9 Y CA -1.051 57.088 58.100 0.065 0.000 1.590 9 Y CB -0.511 37.964 38.460 0.026 0.000 1.676 9 Y HN 0.259 nan 8.280 nan 0.000 0.614 10 L N -0.308 121.132 121.223 0.362 0.000 2.257 10 L HA -0.081 4.259 4.340 0.000 0.000 0.208 10 L C 0.961 177.879 176.870 0.079 0.000 1.157 10 L CA 0.660 55.565 54.840 0.108 0.000 0.836 10 L CB -0.659 41.330 42.059 -0.116 0.000 1.175 10 L HN 0.620 nan 8.230 nan 0.000 0.589 11 T N -0.483 114.089 114.554 0.030 0.000 2.576 11 T HA 0.186 4.536 4.350 0.000 0.000 0.251 11 T C 0.379 175.095 174.700 0.026 0.000 1.050 11 T CA 0.655 62.772 62.100 0.028 0.000 1.286 11 T CB -0.342 68.528 68.868 0.003 0.000 1.028 11 T HN 0.711 nan 8.240 nan 0.000 0.509 12 A N 3.993 126.842 122.820 0.048 0.000 2.458 12 A HA 0.447 4.767 4.320 0.000 0.000 0.152 12 A C 0.602 178.216 177.584 0.051 0.000 1.790 12 A CA -0.160 51.897 52.037 0.034 0.000 1.327 12 A CB 0.524 19.533 19.000 0.015 0.000 1.572 12 A HN 0.679 nan 8.150 nan 0.000 0.416 13 S N -0.842 114.912 115.700 0.091 0.000 2.548 13 S HA 0.586 5.056 4.470 0.000 0.000 0.286 13 S C 0.943 175.598 174.600 0.091 0.000 1.098 13 S CA -0.126 58.139 58.200 0.108 0.000 0.930 13 S CB 1.813 65.132 63.200 0.199 0.000 1.070 13 S HN 0.631 nan 8.310 nan 0.000 0.480 14 G N 0.948 109.793 108.800 0.074 0.000 2.557 14 G HA2 0.460 4.420 3.960 0.000 0.000 0.213 14 G HA3 0.460 4.420 3.960 0.000 0.000 0.213 14 G C 0.380 175.312 174.900 0.053 0.000 1.221 14 G CA 0.669 45.802 45.100 0.055 0.000 0.832 14 G HN 0.816 nan 8.290 nan 0.000 0.556 15 S N 0.000 115.733 115.700 0.055 0.000 0.000 15 S HA 0.000 4.470 4.470 0.000 0.000 0.000 15 S CA 0.000 58.227 58.200 0.045 0.000 0.000 15 S CB 0.000 63.217 63.200 0.028 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000