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 1mdj_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 4.603 4.527 0.127 0.000 0.279 1 F C 0.000 175.891 175.800 0.152 0.000 0.967 1 F CA 0.000 58.087 58.000 0.145 0.000 1.383 1 F CB 0.000 39.124 39.000 0.207 0.000 1.145 2 R N 0.449 121.334 120.500 0.641 0.000 2.721 2 R HA 0.266 4.751 4.340 0.241 0.000 0.272 2 R C -1.995 174.438 176.300 0.222 0.000 1.721 2 R CA 0.068 56.350 56.100 0.304 0.000 1.325 2 R CB -0.514 29.812 30.300 0.043 0.000 1.271 2 R HN 0.203 8.961 8.270 0.813 0.000 0.556 3 F N 0.798 120.946 119.950 0.329 0.000 2.551 3 F HA 0.208 4.745 4.527 0.016 0.000 0.316 3 F C -0.452 175.390 175.800 0.070 0.000 1.089 3 F CA -0.315 57.749 58.000 0.107 0.000 0.915 3 F CB 2.227 41.222 39.000 -0.008 0.000 1.186 3 F HN 0.001 8.826 8.300 0.876 0.000 0.456 4 R N 1.896 122.434 120.500 0.063 0.000 2.818 4 R HA 0.220 4.651 4.340 0.151 0.000 0.098 4 R C -0.646 175.685 176.300 0.052 0.000 0.924 4 R CA -0.112 56.000 56.100 0.019 0.000 0.742 4 R CB 0.743 30.913 30.300 -0.216 0.000 0.639 4 R HN 0.448 8.687 8.270 -0.051 0.000 0.355 5 Y N -0.185 120.150 120.300 0.058 0.000 2.719 5 Y HA 0.363 4.947 4.550 0.056 0.000 0.335 5 Y C -0.456 175.464 175.900 0.034 0.000 1.198 5 Y CA -1.437 56.690 58.100 0.045 0.000 1.274 5 Y CB -0.075 38.401 38.460 0.026 0.000 1.500 5 Y HN -0.355 7.257 8.280 -1.115 0.000 0.616 6 V N 1.354 121.418 119.914 0.251 0.000 2.811 6 V HA 0.028 4.193 4.120 0.074 0.000 0.302 6 V C 0.366 176.524 176.094 0.107 0.000 1.063 6 V CA -0.208 62.170 62.300 0.129 0.000 1.088 6 V CB 0.433 32.329 31.823 0.122 0.000 0.982 6 V HN -0.061 8.328 8.190 0.331 0.000 0.485 7 C N 5.347 124.668 119.300 0.035 0.000 2.176 7 C HA 0.158 4.637 4.460 0.031 0.000 0.329 7 C C 0.650 175.668 174.990 0.047 0.000 1.113 7 C CA -1.099 57.930 59.018 0.019 0.000 1.562 7 C CB -1.499 26.221 27.740 -0.032 0.000 2.040 7 C HN 0.357 8.602 8.230 0.026 0.000 0.460 8 E N 5.688 125.926 120.200 0.064 0.000 2.424 8 E HA -0.042 4.358 4.350 0.083 0.000 0.237 8 E C -0.155 176.487 176.600 0.070 0.000 1.381 8 E CA -0.855 55.585 56.400 0.066 0.000 1.587 8 E CB -1.976 27.736 29.700 0.021 0.000 1.398 8 E HN 0.475 8.884 8.360 0.081 0.000 0.439 9 G N 0.868 109.700 108.800 0.053 0.000 2.820 9 G HA2 0.050 4.037 3.960 0.044 0.000 0.158 9 G HA3 0.050 4.027 3.960 0.029 0.000 0.158 9 G C -1.295 173.640 174.900 0.058 0.000 1.715 9 G CA -0.370 44.756 45.100 0.045 0.000 1.057 9 G HN -0.358 7.848 8.290 0.043 0.110 0.525 10 P HA -0.015 4.428 4.420 0.038 0.000 0.279 10 P C -1.506 175.816 177.300 0.037 0.000 1.451 10 P CA 0.349 63.470 63.100 0.034 0.000 0.783 10 P CB -1.074 30.637 31.700 0.018 0.000 1.490 11 S N -2.462 113.274 115.700 0.060 0.000 2.499 11 S HA -0.061 4.432 4.470 0.039 0.000 0.225 11 S C 0.688 175.346 174.600 0.098 0.000 1.050 11 S CA -0.077 58.160 58.200 0.062 0.000 0.928 11 S CB 0.857 64.093 63.200 0.061 0.000 0.803 11 S HN -0.071 8.099 8.310 0.072 0.183 0.506 12 H N 2.598 121.677 119.070 0.014 0.000 2.780 12 H HA -0.102 4.464 4.556 0.016 0.000 0.301 12 H C -0.223 175.111 175.328 0.011 0.000 1.020 12 H CA 1.820 57.876 56.048 0.014 0.000 1.110 12 H CB 1.185 30.956 29.762 0.015 0.000 1.504 12 H HN -0.678 7.721 8.280 0.198 0.000 0.728 13 G N 0.000 108.535 108.800 -0.442 0.000 0.000 13 G HA2 0.000 nan 3.960 nan 0.000 0.000 13 G HA3 0.000 3.624 3.960 -0.560 0.000 0.000 13 G CA 0.000 44.863 45.100 -0.395 0.000 0.000 13 G HN 0.000 8.152 8.290 -0.231 0.000 0.000