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 2ksp_1_B DATA FIRST_RESID 143 DATA SEQUENCE LESKPYNPFE EEEED 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 143 L HA 0.000 4.367 4.340 0.045 0.000 0.249 143 L C 0.000 176.898 176.870 0.046 0.000 1.165 143 L CA 0.000 54.863 54.840 0.039 0.000 0.813 143 L CB 0.000 42.082 42.059 0.039 0.000 0.961 144 E N 1.835 122.055 120.200 0.034 0.000 2.170 144 E HA 0.091 4.466 4.350 0.041 0.000 0.191 144 E C 0.585 177.208 176.600 0.039 0.000 0.981 144 E CA 1.094 57.515 56.400 0.035 0.000 0.830 144 E CB -0.146 29.569 29.700 0.025 0.000 0.775 144 E HN 0.573 8.948 8.360 0.025 0.000 0.470 145 S N 1.420 117.137 115.700 0.029 0.000 2.429 145 S HA -0.183 4.304 4.470 0.029 0.000 0.292 145 S C -0.571 174.048 174.600 0.032 0.000 1.183 145 S CA 0.527 58.741 58.200 0.024 0.000 1.088 145 S CB -0.030 63.173 63.200 0.006 0.000 1.018 145 S HN -0.359 7.965 8.310 0.022 0.000 0.511 146 K N 6.686 127.123 120.400 0.061 0.000 2.273 146 K HA 0.314 4.725 4.320 0.152 0.000 0.287 146 K C -1.092 175.534 176.600 0.043 0.000 1.089 146 K CA -3.144 53.215 56.287 0.119 0.000 0.909 146 K CB -0.840 31.764 32.500 0.174 0.000 1.123 146 K HN -0.417 8.081 8.250 0.059 -0.213 0.473 147 P HA 0.129 4.464 4.420 -0.141 0.000 0.256 147 P C -1.429 175.665 177.300 -0.345 0.000 1.384 147 P CA -0.100 62.845 63.100 -0.259 0.000 0.879 147 P CB 0.054 31.546 31.700 -0.347 0.000 1.403 148 Y N -3.962 116.330 120.300 -0.015 0.000 2.457 148 Y HA 0.044 4.577 4.550 -0.027 0.000 0.263 148 Y C -0.305 175.578 175.900 -0.029 0.000 1.164 148 Y CA -0.215 57.873 58.100 -0.019 0.000 1.274 148 Y CB -0.460 37.996 38.460 -0.006 0.000 1.097 148 Y HN -0.402 7.840 8.280 0.123 0.112 0.523 149 N N 0.768 119.513 118.700 0.075 0.000 2.446 149 N HA 0.428 5.189 4.740 0.034 0.000 0.265 149 N C -1.457 173.990 175.510 -0.106 0.000 0.975 149 N CA -3.675 49.394 53.050 0.032 0.000 0.928 149 N CB 1.197 39.753 38.487 0.115 0.000 1.160 149 N HN -0.733 7.591 8.380 0.044 0.082 0.495 150 P HA 0.250 4.643 4.420 -0.283 -0.143 0.242 150 P C -0.939 176.015 177.300 -0.578 0.000 1.197 150 P CA 1.059 63.868 63.100 -0.486 0.000 0.765 150 P CB 0.069 31.375 31.700 -0.656 0.000 0.936 151 F N -3.490 116.468 119.950 0.013 0.000 2.653 151 F HA 0.136 4.667 4.527 0.007 0.000 0.304 151 F C -0.223 175.583 175.800 0.009 0.000 1.092 151 F CA -0.459 57.547 58.000 0.010 0.000 1.279 151 F CB 0.026 39.033 39.000 0.012 0.000 1.044 151 F HN -0.327 8.102 8.300 -0.243 -0.275 0.564 152 E N -1.355 118.902 120.200 0.096 0.000 2.758 152 E HA 0.149 4.548 4.350 0.081 0.000 0.215 152 E C -0.989 175.620 176.600 0.014 0.000 0.985 152 E CA -0.812 55.629 56.400 0.068 0.000 1.102 152 E CB 1.239 30.986 29.700 0.079 0.000 1.042 152 E HN -0.425 7.748 8.360 0.013 0.195 0.480 153 E N -0.402 119.790 120.200 -0.013 0.000 1.791 153 E HA -0.120 4.202 4.350 -0.047 0.000 0.263 153 E C -0.345 176.243 176.600 -0.019 0.000 1.213 153 E CA -0.222 56.156 56.400 -0.037 0.000 0.991 153 E CB -1.681 27.980 29.700 -0.066 0.000 1.068 153 E HN -0.083 8.201 8.360 -0.013 0.068 0.417 154 E N 1.092 121.283 120.200 -0.015 0.000 8.073 154 E HA -0.258 4.086 4.350 -0.010 0.000 0.466 154 E C -1.681 174.921 176.600 0.003 0.000 0.782 154 E CA 0.820 57.215 56.400 -0.009 0.000 1.366 154 E CB -0.354 29.338 29.700 -0.014 0.000 0.986 154 E HN -0.066 8.257 8.360 -0.018 0.026 0.263 155 E N 1.580 121.782 120.200 0.005 0.000 2.175 155 E HA -0.039 4.321 4.350 0.016 0.000 0.193 155 E C 0.284 176.889 176.600 0.008 0.000 0.962 155 E CA 0.324 56.730 56.400 0.010 0.000 0.981 155 E CB 0.379 30.085 29.700 0.010 0.000 1.093 155 E HN 0.286 8.646 8.360 0.001 0.000 0.483 156 E N -1.504 118.699 120.200 0.005 0.000 2.421 156 E HA 0.151 4.504 4.350 0.005 0.000 0.209 156 E C -0.534 176.066 176.600 0.001 0.000 0.871 156 E CA 0.223 56.626 56.400 0.004 0.000 1.064 156 E CB 1.715 31.417 29.700 0.004 0.000 1.075 156 E HN -0.019 8.344 8.360 0.004 0.000 0.513 157 D N 0.000 120.400 120.400 -0.001 0.000 6.856 157 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 157 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 157 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 157 D HN 0.000 8.370 8.370 -0.000 0.000 0.683