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 3fq9_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVEQcCXSIc SLYQLENYCN 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 2 I HA 0.000 4.133 4.170 -0.062 0.000 0.288 2 I C 0.000 176.020 176.117 -0.162 0.000 1.063 2 I CA 0.000 61.200 61.300 -0.167 0.000 1.566 2 I CB 0.000 37.720 38.000 -0.467 0.000 1.214 3 V N 2.112 121.918 119.914 -0.180 0.000 2.343 3 V HA -0.469 3.572 4.120 -0.131 0.000 0.247 3 V C 1.158 177.208 176.094 -0.073 0.000 1.051 3 V CA 4.326 66.551 62.300 -0.125 0.000 1.036 3 V CB -0.290 31.467 31.823 -0.111 0.000 0.654 3 V HN 0.005 8.069 8.190 -0.211 0.000 0.451 4 E N -0.993 119.173 120.200 -0.057 0.000 2.072 4 E HA -0.198 4.134 4.350 -0.031 0.000 0.190 4 E C 2.196 178.781 176.600 -0.025 0.000 0.982 4 E CA 2.524 58.904 56.400 -0.033 0.000 0.803 4 E CB -0.743 28.943 29.700 -0.022 0.000 0.755 4 E HN 0.138 8.460 8.360 -0.063 0.000 0.453 5 Q N -0.441 119.345 119.800 -0.024 0.000 2.061 5 Q HA -0.222 4.115 4.340 -0.004 0.000 0.204 5 Q C 1.370 177.363 176.000 -0.012 0.000 0.984 5 Q CA 2.404 58.200 55.803 -0.011 0.000 0.846 5 Q CB -0.056 28.682 28.738 0.000 0.000 0.902 5 Q HN 0.091 8.342 8.270 -0.031 0.000 0.421 6 c N -3.976 114.609 118.600 -0.024 0.000 2.419 6 c HA -0.224 4.341 4.570 -0.009 0.000 0.281 6 c C 0.402 174.482 174.090 -0.018 0.000 1.336 6 c CA 2.078 58.395 56.329 -0.021 0.000 1.770 6 c CB -1.137 41.352 42.510 -0.035 0.000 1.929 6 c HN -0.137 8.070 8.230 -0.040 0.000 0.509 10 I N -4.089 116.486 120.570 0.008 0.000 3.074 10 I HA 0.410 4.584 4.170 0.007 0.000 0.310 10 I C -1.878 174.249 176.117 0.018 0.000 1.153 10 I CA -1.095 60.211 61.300 0.011 0.000 0.993 10 I CB 3.179 41.187 38.000 0.014 0.000 1.237 10 I HN -0.238 7.979 8.210 0.010 0.000 0.443 11 c N 0.684 119.297 118.600 0.022 0.000 3.241 11 c HA 0.700 5.419 4.570 0.043 -0.123 0.312 11 c C -1.004 173.114 174.090 0.046 0.000 1.350 11 c CA -1.999 54.351 56.329 0.035 0.000 1.415 11 c CB 3.609 46.134 42.510 0.025 0.000 1.770 11 c HN 0.207 8.448 8.230 0.017 0.000 0.466 12 S N 0.163 115.907 115.700 0.074 0.000 2.681 12 S HA 0.374 4.889 4.470 0.076 0.000 0.299 12 S C 0.992 175.632 174.600 0.067 0.000 1.113 12 S CA -0.928 57.330 58.200 0.097 0.000 1.013 12 S CB 2.737 66.045 63.200 0.179 0.000 1.076 12 S HN 0.418 9.132 8.310 0.084 -0.353 0.534 13 L N 1.268 122.490 121.223 -0.001 0.000 2.201 13 L HA -0.229 4.075 4.340 -0.060 0.000 0.212 13 L C 1.770 178.547 176.870 -0.155 0.000 1.105 13 L CA 2.964 57.734 54.840 -0.117 0.000 0.775 13 L CB -0.449 41.469 42.059 -0.236 0.000 0.913 13 L HN 0.559 8.798 8.230 0.014 0.000 0.440 14 Y N -2.192 118.126 120.300 0.030 0.000 2.293 14 Y HA -0.299 4.265 4.550 0.024 0.000 0.291 14 Y C 2.560 178.485 175.900 0.042 0.000 1.137 14 Y CA 2.819 60.936 58.100 0.028 0.000 1.202 14 Y CB -0.747 37.724 38.460 0.019 0.000 0.990 14 Y HN -0.215 8.110 8.280 0.118 0.025 0.537 15 Q N -1.381 118.533 119.800 0.191 0.000 2.123 15 Q HA -0.263 4.171 4.340 0.156 0.000 0.199 15 Q C 2.754 178.879 176.000 0.208 0.000 0.966 15 Q CA 2.753 58.658 55.803 0.170 0.000 0.845 15 Q CB -0.003 28.825 28.738 0.150 0.000 0.907 15 Q HN -0.554 7.712 8.270 0.191 0.118 0.439 16 L N -0.776 120.540 121.223 0.154 0.000 2.131 16 L HA -0.348 4.154 4.340 0.271 0.000 0.210 16 L C 2.056 179.038 176.870 0.186 0.000 1.092 16 L CA 2.840 57.787 54.840 0.179 0.000 0.759 16 L CB -0.509 41.586 42.059 0.061 0.000 0.903 16 L HN -0.073 8.136 8.230 0.100 0.081 0.435 17 E N -0.124 120.129 120.200 0.088 0.000 2.209 17 E HA -0.347 4.021 4.350 0.031 0.000 0.196 17 E C 2.277 178.889 176.600 0.020 0.000 0.993 17 E CA 2.755 59.181 56.400 0.043 0.000 0.819 17 E CB -0.328 29.383 29.700 0.018 0.000 0.745 17 E HN -0.167 8.116 8.360 0.064 0.116 0.477 18 N N -2.229 116.463 118.700 -0.014 0.000 2.573 18 N HA -0.168 4.480 4.740 -0.153 0.000 0.187 18 N C 0.639 175.880 175.510 -0.449 0.000 1.107 18 N CA 1.436 54.351 53.050 -0.224 0.000 0.918 18 N CB -0.019 38.278 38.487 -0.317 0.000 0.966 18 N HN -0.543 7.735 8.380 0.060 0.138 0.448 19 Y N -4.112 116.192 120.300 0.006 0.000 2.458 19 Y HA 0.054 4.606 4.550 0.004 0.000 0.256 19 Y C 0.279 176.178 175.900 -0.001 0.000 1.159 19 Y CA -0.309 57.792 58.100 0.002 0.000 1.261 19 Y CB 0.212 38.672 38.460 0.001 0.000 1.119 19 Y HN -0.430 7.762 8.280 0.152 0.179 0.524 20 C N 0.368 119.705 119.300 0.061 0.000 2.595 20 C HA 0.105 4.598 4.460 0.055 0.000 0.384 20 C C 0.052 175.051 174.990 0.014 0.000 1.289 20 C CA 0.214 59.255 59.018 0.039 0.000 2.372 20 C CB -0.157 27.594 27.740 0.019 0.000 2.593 20 C HN -0.410 7.670 8.230 0.025 0.165 0.639 21 N N 0.000 118.709 118.700 0.016 0.000 0.000 21 N HA 0.000 4.742 4.740 0.003 0.000 0.000 21 N CA 0.000 53.054 53.050 0.007 0.000 0.000 21 N CB 0.000 38.494 38.487 0.012 0.000 0.000 21 N HN 0.000 8.392 8.380 0.020 0.000 0.000