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 2w44_1_C DATA FIRST_RESID 5 DATA SEQUENCE QcCTSIcSLY QLENYCN 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.050 176.000 0.083 0.000 1.003 5 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 5 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 6 c N 0.005 118.671 118.600 0.111 0.000 2.697 6 c HA 0.154 4.724 4.570 0.000 0.000 0.267 6 c C 1.671 175.786 174.090 0.042 0.000 1.278 6 c CA -0.019 56.358 56.329 0.080 0.000 1.708 6 c CB -0.729 41.837 42.510 0.093 0.000 1.860 6 c HN 0.751 nan 8.230 nan 0.000 0.589 7 C N -0.336 118.987 119.300 0.038 0.000 3.065 7 C HA 0.064 4.525 4.460 0.000 0.000 0.285 7 C C 2.507 177.510 174.990 0.021 0.000 1.257 7 C CA 0.460 59.492 59.018 0.022 0.000 1.691 7 C CB -1.189 26.561 27.740 0.017 0.000 2.089 7 C HN 0.656 nan 8.230 nan 0.000 0.630 8 T N 1.337 115.906 114.554 0.026 0.000 2.739 8 T HA -0.006 4.345 4.350 0.000 0.000 0.249 8 T C 1.066 175.778 174.700 0.020 0.000 1.050 8 T CA 1.500 63.612 62.100 0.021 0.000 1.165 8 T CB -0.134 68.747 68.868 0.022 0.000 0.872 8 T HN 0.615 nan 8.240 nan 0.000 0.411 9 S N 0.552 116.267 115.700 0.025 0.000 2.690 9 S HA 0.614 5.084 4.470 0.000 0.000 0.291 9 S C -0.271 174.346 174.600 0.028 0.000 1.138 9 S CA -0.995 57.219 58.200 0.024 0.000 1.013 9 S CB 0.937 64.152 63.200 0.025 0.000 1.053 9 S HN 0.429 nan 8.310 nan 0.000 0.539 10 I N 0.943 121.528 120.570 0.026 0.000 2.529 10 I HA 0.291 4.461 4.170 0.000 0.000 0.284 10 I C -0.710 175.430 176.117 0.039 0.000 1.082 10 I CA -0.629 60.688 61.300 0.028 0.000 1.406 10 I CB 0.229 38.242 38.000 0.021 0.000 1.405 10 I HN 0.733 nan 8.210 nan 0.000 0.548 11 c N 6.185 124.811 118.600 0.045 0.000 2.358 11 c HA 0.446 5.016 4.570 0.000 0.000 0.342 11 c C 0.711 174.835 174.090 0.058 0.000 1.234 11 c CA -0.607 55.760 56.329 0.063 0.000 1.969 11 c CB 0.920 43.481 42.510 0.085 0.000 2.346 11 c HN 0.883 nan 8.230 nan 0.000 0.525 12 S N 2.975 118.724 115.700 0.082 0.000 2.634 12 S HA 0.219 4.690 4.470 0.000 0.000 0.261 12 S C 1.221 175.846 174.600 0.041 0.000 1.271 12 S CA -0.626 57.627 58.200 0.089 0.000 0.985 12 S CB 0.279 63.594 63.200 0.193 0.000 0.968 12 S HN 0.800 nan 8.310 nan 0.000 0.568 13 L N -0.084 121.103 121.223 -0.059 0.000 2.081 13 L HA -0.186 4.154 4.340 0.000 0.000 0.212 13 L C 1.983 178.733 176.870 -0.201 0.000 1.080 13 L CA 2.029 56.745 54.840 -0.207 0.000 0.754 13 L CB -0.657 41.144 42.059 -0.429 0.000 0.893 13 L HN 0.824 nan 8.230 nan 0.000 0.433 14 Y N 0.224 120.540 120.300 0.026 0.000 2.220 14 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 14 Y C 2.865 178.785 175.900 0.034 0.000 1.129 14 Y CA 1.405 59.520 58.100 0.025 0.000 1.161 14 Y CB -0.554 37.916 38.460 0.017 0.000 0.997 14 Y HN 0.244 nan 8.280 nan 0.000 0.522 15 Q N 0.020 119.935 119.800 0.191 0.000 2.124 15 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 15 Q C 2.156 178.242 176.000 0.143 0.000 0.977 15 Q CA 1.327 57.210 55.803 0.134 0.000 0.850 15 Q CB -0.257 28.551 28.738 0.117 0.000 0.901 15 Q HN 0.511 nan 8.270 nan 0.000 0.429 16 L N 0.459 121.758 121.223 0.127 0.000 2.141 16 L HA -0.169 4.171 4.340 0.000 0.000 0.209 16 L C 2.036 178.999 176.870 0.155 0.000 1.094 16 L CA 0.917 55.849 54.840 0.154 0.000 0.763 16 L CB -0.332 41.756 42.059 0.049 0.000 0.908 16 L HN 0.247 nan 8.230 nan 0.000 0.437 17 E N 0.133 120.386 120.200 0.087 0.000 2.333 17 E HA -0.191 4.159 4.350 0.000 0.000 0.198 17 E C 1.581 178.230 176.600 0.082 0.000 1.007 17 E CA 0.545 56.987 56.400 0.069 0.000 0.845 17 E CB -0.149 29.577 29.700 0.043 0.000 0.766 17 E HN 0.574 nan 8.360 nan 0.000 0.507 18 N N -0.286 118.463 118.700 0.081 0.000 2.396 18 N HA -0.119 4.621 4.740 0.000 0.000 0.180 18 N C 1.062 176.560 175.510 -0.019 0.000 1.028 18 N CA 0.572 53.628 53.050 0.010 0.000 0.893 18 N CB 0.069 38.530 38.487 -0.044 0.000 0.967 18 N HN 0.246 nan 8.380 nan 0.000 0.440 19 Y N 0.728 121.032 120.300 0.007 0.000 2.519 19 Y HA 0.051 4.601 4.550 0.000 0.000 0.287 19 Y C 1.385 177.286 175.900 0.001 0.000 1.128 19 Y CA -0.176 57.926 58.100 0.003 0.000 1.282 19 Y CB 0.031 38.491 38.460 0.001 0.000 1.027 19 Y HN 0.004 nan 8.280 nan 0.000 0.551 20 C N 1.697 121.081 119.300 0.139 0.000 2.689 20 C HA 0.048 4.508 4.460 0.000 0.000 0.409 20 C C 0.886 175.909 174.990 0.055 0.000 1.293 20 C CA -1.098 57.969 59.018 0.082 0.000 2.136 20 C CB -0.295 27.477 27.740 0.053 0.000 2.719 20 C HN 0.371 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.725 118.700 0.041 0.000 0.000 21 N HA 0.000 4.740 4.740 0.000 0.000 0.000 21 N CA 0.000 53.067 53.050 0.029 0.000 0.000 21 N CB 0.000 38.501 38.487 0.024 0.000 0.000 21 N HN 0.000 nan 8.380 nan 0.000 0.000