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 3kq6_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVHQcCHSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.834 174.900 -0.111 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 I N 0.837 121.191 120.570 -0.360 0.000 2.361 2 I HA -0.133 4.035 4.170 -0.003 0.000 0.251 2 I C 2.252 178.165 176.117 -0.339 0.000 1.133 2 I CA 1.364 62.215 61.300 -0.748 0.000 1.413 2 I CB 0.046 37.404 38.000 -1.070 0.000 1.073 2 I HN 0.303 nan 8.210 nan 0.000 0.424 3 V N 0.638 120.410 119.914 -0.237 0.000 2.307 3 V HA -0.315 3.803 4.120 -0.003 0.000 0.245 3 V C 2.215 178.316 176.094 0.013 0.000 1.045 3 V CA 2.286 64.508 62.300 -0.130 0.000 1.024 3 V CB -1.090 30.637 31.823 -0.160 0.000 0.651 3 V HN 0.512 nan 8.190 nan 0.000 0.449 4 H N -0.768 118.286 119.070 -0.027 0.000 2.421 4 H HA -0.181 4.373 4.556 -0.003 0.000 0.298 4 H C 2.434 177.775 175.328 0.022 0.000 1.087 4 H CA 1.500 57.556 56.048 0.013 0.000 1.330 4 H CB 0.308 30.077 29.762 0.011 0.000 1.388 4 H HN 0.464 nan 8.280 nan 0.000 0.526 5 Q N 0.183 120.058 119.800 0.125 0.000 2.089 5 Q HA -0.080 4.259 4.340 -0.003 0.000 0.195 5 Q C 1.820 177.870 176.000 0.083 0.000 0.963 5 Q CA 1.214 57.066 55.803 0.083 0.000 0.834 5 Q CB 0.176 28.991 28.738 0.128 0.000 0.906 5 Q HN 0.424 nan 8.270 nan 0.000 0.452 6 c N -0.142 118.485 118.600 0.045 0.000 2.618 6 c HA 0.179 4.748 4.570 -0.003 0.000 0.264 6 c C 2.076 176.198 174.090 0.052 0.000 1.334 6 c CA -0.375 55.979 56.329 0.042 0.000 1.731 6 c CB -0.717 41.783 42.510 -0.018 0.000 1.852 6 c HN 0.628 nan 8.230 nan 0.000 0.566 7 C N -0.774 118.569 119.300 0.072 0.000 2.926 7 C HA 0.084 4.542 4.460 -0.003 0.000 0.272 7 C C 2.421 177.473 174.990 0.104 0.000 1.249 7 C CA 0.214 59.272 59.018 0.068 0.000 1.691 7 C CB -1.460 26.311 27.740 0.051 0.000 1.983 7 C HN 0.750 nan 8.230 nan 0.000 0.615 8 H N 0.896 119.984 119.070 0.030 0.000 2.388 8 H HA 0.159 4.714 4.556 -0.002 0.000 0.304 8 H C 0.306 175.646 175.328 0.021 0.000 1.049 8 H CA 1.295 57.357 56.048 0.023 0.000 1.371 8 H CB 0.320 30.096 29.762 0.024 0.000 1.436 8 H HN 0.301 nan 8.280 nan 0.000 0.544 9 S N 0.311 116.220 115.700 0.348 0.000 2.570 9 S HA 0.425 4.893 4.470 -0.003 0.000 0.286 9 S C -0.200 174.474 174.600 0.124 0.000 1.099 9 S CA -0.753 57.589 58.200 0.236 0.000 0.913 9 S CB 2.309 65.648 63.200 0.231 0.000 1.085 9 S HN 0.225 nan 8.310 nan 0.000 0.480 10 I N 1.560 122.184 120.570 0.089 0.000 2.618 10 I HA 0.081 4.250 4.170 -0.003 0.000 0.284 10 I C -0.318 175.844 176.117 0.074 0.000 1.146 10 I CA 0.051 61.391 61.300 0.067 0.000 1.425 10 I CB 0.044 38.076 38.000 0.054 0.000 1.383 10 I HN 0.456 nan 8.210 nan 0.000 0.562 11 c N 5.678 124.321 118.600 0.072 0.000 2.303 11 c HA 0.394 4.962 4.570 -0.003 0.000 0.326 11 c C 0.797 174.933 174.090 0.077 0.000 1.285 11 c CA -0.647 55.735 56.329 0.087 0.000 1.675 11 c CB 0.663 43.236 42.510 0.105 0.000 2.289 11 c HN 0.891 nan 8.230 nan 0.000 0.512 12 S N 3.163 118.920 115.700 0.095 0.000 2.645 12 S HA 0.283 4.751 4.470 -0.003 0.000 0.266 12 S C 1.124 175.749 174.600 0.042 0.000 1.258 12 S CA -0.611 57.644 58.200 0.091 0.000 0.990 12 S CB 0.361 63.666 63.200 0.176 0.000 0.967 12 S HN 0.806 nan 8.310 nan 0.000 0.556 13 L N 0.326 121.510 121.223 -0.065 0.000 2.051 13 L HA -0.176 4.162 4.340 -0.003 0.000 0.214 13 L C 2.102 178.839 176.870 -0.223 0.000 1.076 13 L CA 1.792 56.511 54.840 -0.201 0.000 0.758 13 L CB -0.612 41.217 42.059 -0.383 0.000 0.890 13 L HN 0.825 nan 8.230 nan 0.000 0.433 14 Y N 0.319 120.633 120.300 0.025 0.000 2.181 14 Y HA -0.268 4.281 4.550 -0.002 0.000 0.288 14 Y C 2.783 178.692 175.900 0.016 0.000 1.146 14 Y CA 1.856 59.965 58.100 0.015 0.000 1.164 14 Y CB -0.638 37.828 38.460 0.009 0.000 0.982 14 Y HN 0.335 nan 8.280 nan 0.000 0.515 15 Q N -0.275 119.624 119.800 0.164 0.000 2.119 15 Q HA -0.116 4.222 4.340 -0.003 0.000 0.201 15 Q C 2.186 178.261 176.000 0.124 0.000 0.972 15 Q CA 1.203 57.077 55.803 0.119 0.000 0.847 15 Q CB -0.268 28.548 28.738 0.130 0.000 0.903 15 Q HN 0.496 nan 8.270 nan 0.000 0.433 16 L N 0.595 121.898 121.223 0.133 0.000 2.201 16 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 16 L C 2.271 179.229 176.870 0.147 0.000 1.105 16 L CA 0.856 55.816 54.840 0.200 0.000 0.775 16 L CB -0.228 41.892 42.059 0.102 0.000 0.913 16 L HN 0.275 nan 8.230 nan 0.000 0.440 17 E N 0.384 120.612 120.200 0.046 0.000 2.265 17 E HA -0.214 4.134 4.350 -0.003 0.000 0.196 17 E C 1.669 178.248 176.600 -0.035 0.000 0.996 17 E CA 0.920 57.326 56.400 0.009 0.000 0.832 17 E CB 0.161 29.863 29.700 0.003 0.000 0.756 17 E HN 0.523 nan 8.360 nan 0.000 0.491 18 N N -0.121 118.502 118.700 -0.128 0.000 2.309 18 N HA -0.166 4.573 4.740 -0.003 0.000 0.182 18 N C 0.721 176.002 175.510 -0.380 0.000 1.018 18 N CA 0.990 53.856 53.050 -0.305 0.000 0.876 18 N CB -0.262 37.921 38.487 -0.506 0.000 0.972 18 N HN 0.364 nan 8.380 nan 0.000 0.434 19 Y N 0.509 120.811 120.300 0.002 0.000 2.471 19 Y HA 0.177 4.726 4.550 -0.000 0.000 0.286 19 Y C 0.989 176.886 175.900 -0.005 0.000 1.188 19 Y CA -0.727 57.371 58.100 -0.003 0.000 1.286 19 Y CB -0.308 38.149 38.460 -0.005 0.000 1.072 19 Y HN -0.070 nan 8.280 nan 0.000 0.517 20 C N 0.858 120.201 119.300 0.073 0.000 2.520 20 C HA 0.167 4.625 4.460 -0.003 0.000 0.376 20 C C 1.012 176.017 174.990 0.026 0.000 1.268 20 C CA -1.016 58.030 59.018 0.047 0.000 2.414 20 C CB -0.113 27.641 27.740 0.024 0.000 2.521 20 C HN 0.491 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 21 N CA 0.000 53.058 53.050 0.014 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667