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 1mdk_1_B DATA FIRST_RESID 1 DATA SEQUENCE FRFRYVCEGP SHG 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 F HA 0.000 4.638 4.527 0.185 0.000 0.279 1 F C 0.000 175.929 175.800 0.216 0.000 0.967 1 F CA 0.000 58.105 58.000 0.176 0.000 1.383 1 F CB 0.000 39.087 39.000 0.146 0.000 1.145 2 R N 1.114 121.924 120.500 0.517 0.000 2.860 2 R HA 0.249 4.630 4.340 0.067 0.000 0.282 2 R C -1.767 174.602 176.300 0.116 0.000 1.408 2 R CA -0.281 55.927 56.100 0.180 0.000 1.636 2 R CB -0.157 30.125 30.300 -0.031 0.000 1.187 2 R HN 0.303 8.977 8.270 0.674 0.000 0.611 3 F N -0.389 119.773 119.950 0.353 0.000 2.588 3 F HA 0.190 4.750 4.527 0.054 0.000 0.314 3 F C -0.277 175.603 175.800 0.134 0.000 1.069 3 F CA -0.393 57.712 58.000 0.174 0.000 0.931 3 F CB 2.340 41.404 39.000 0.106 0.000 1.260 3 F HN -0.066 8.819 8.300 0.974 0.000 0.465 4 R N 1.243 121.815 120.500 0.120 0.000 3.040 4 R HA 0.190 4.650 4.340 0.200 0.000 0.097 4 R C -0.700 175.646 176.300 0.077 0.000 0.899 4 R CA 0.015 56.148 56.100 0.056 0.000 0.710 4 R CB 0.784 30.968 30.300 -0.193 0.000 0.643 4 R HN 0.401 8.691 8.270 0.032 0.000 0.353 5 Y N 0.222 120.571 120.300 0.081 0.000 2.719 5 Y HA 0.389 4.980 4.550 0.069 0.000 0.335 5 Y C -0.501 175.432 175.900 0.054 0.000 1.198 5 Y CA -1.297 56.840 58.100 0.062 0.000 1.274 5 Y CB 0.271 38.756 38.460 0.042 0.000 1.500 5 Y HN -0.336 7.270 8.280 -1.123 0.000 0.616 6 V N 1.164 121.237 119.914 0.265 0.000 2.881 6 V HA 0.046 4.220 4.120 0.090 0.000 0.303 6 V C 0.177 176.347 176.094 0.126 0.000 1.070 6 V CA 0.141 62.527 62.300 0.143 0.000 1.074 6 V CB 0.599 32.501 31.823 0.133 0.000 1.012 6 V HN -0.000 8.397 8.190 0.345 0.000 0.482 7 C N 5.042 124.376 119.300 0.056 0.000 2.176 7 C HA 0.165 4.658 4.460 0.055 0.000 0.329 7 C C 0.669 175.694 174.990 0.059 0.000 1.113 7 C CA -1.093 57.948 59.018 0.039 0.000 1.562 7 C CB -1.505 26.230 27.740 -0.010 0.000 2.040 7 C HN 0.368 8.626 8.230 0.046 0.000 0.460 8 E N 5.529 125.774 120.200 0.074 0.000 2.424 8 E HA -0.023 4.376 4.350 0.082 0.000 0.237 8 E C -0.033 176.602 176.600 0.059 0.000 1.381 8 E CA -0.729 55.712 56.400 0.069 0.000 1.587 8 E CB -1.864 27.866 29.700 0.050 0.000 1.398 8 E HN 0.569 8.984 8.360 0.092 0.000 0.439 9 G N 1.481 110.311 108.800 0.050 0.000 2.711 9 G HA2 0.059 4.041 3.960 0.036 0.000 0.186 9 G HA3 0.059 4.036 3.960 0.029 0.000 0.186 9 G C -1.503 173.428 174.900 0.053 0.000 1.635 9 G CA -0.414 44.710 45.100 0.040 0.000 1.065 9 G HN -0.398 7.811 8.290 0.045 0.107 0.545 10 P HA -0.034 4.418 4.420 0.054 0.000 0.279 10 P C -1.562 175.766 177.300 0.046 0.000 1.451 10 P CA 0.179 63.305 63.100 0.043 0.000 0.783 10 P CB -1.207 30.509 31.700 0.026 0.000 1.490 11 S N -2.346 113.392 115.700 0.063 0.000 2.439 11 S HA -0.136 4.355 4.470 0.035 0.000 0.224 11 S C 0.951 175.598 174.600 0.079 0.000 1.029 11 S CA 0.686 58.921 58.200 0.059 0.000 0.946 11 S CB 0.566 63.803 63.200 0.061 0.000 0.797 11 S HN -0.087 8.087 8.310 0.071 0.178 0.504 12 H N 2.284 121.363 119.070 0.015 0.000 2.368 12 H HA -0.082 4.483 4.556 0.015 0.000 0.303 12 H C 0.946 176.280 175.328 0.011 0.000 1.043 12 H CA 1.594 57.650 56.048 0.014 0.000 1.238 12 H CB 0.935 30.706 29.762 0.014 0.000 1.417 12 H HN -0.840 7.558 8.280 0.197 0.000 0.548 13 G N 0.000 108.756 108.800 -0.073 0.000 0.000 13 G HA2 0.000 nan 3.960 nan 0.000 0.000 13 G HA3 0.000 3.895 3.960 -0.109 0.000 0.000 13 G CA 0.000 45.026 45.100 -0.123 0.000 0.000 13 G HN 0.000 8.405 8.290 0.191 0.000 0.000