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 1srb_1_A DATA FIRST_RESID 1 DATA SEQUENCE cScKDMTDKE cLYFcHQDVI W 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 c HA 0.000 4.598 4.570 0.046 0.000 0.325 1 c C 0.000 174.094 174.090 0.007 0.000 1.270 1 c CA 0.000 56.349 56.329 0.032 0.000 1.963 1 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 2 S N 0.501 116.206 115.700 0.008 0.000 2.561 2 S HA 0.216 4.689 4.470 0.005 0.000 0.303 2 S C -0.250 174.361 174.600 0.018 0.000 1.110 2 S CA -0.164 58.042 58.200 0.011 0.000 1.034 2 S CB 1.173 64.384 63.200 0.018 0.000 1.010 2 S HN 0.104 8.423 8.310 0.016 0.000 0.482 3 c N 4.212 122.819 118.600 0.012 0.000 2.621 3 c HA 0.106 4.711 4.570 0.059 0.000 0.272 3 c C -0.649 173.457 174.090 0.027 0.000 1.119 3 c CA -0.737 55.609 56.329 0.028 0.000 1.593 3 c CB -1.388 41.123 42.510 0.002 0.000 1.749 3 c HN 0.685 8.917 8.230 0.003 0.000 0.420 4 K N 5.055 125.474 120.400 0.032 0.000 2.414 4 K HA 0.084 4.415 4.320 0.018 0.000 0.251 4 K C -0.877 175.736 176.600 0.023 0.000 1.037 4 K CA 0.273 56.574 56.287 0.022 0.000 0.980 4 K CB -0.267 32.242 32.500 0.015 0.000 1.280 4 K HN 0.405 8.678 8.250 0.039 0.000 0.451 5 D N 2.733 123.148 120.400 0.024 0.000 3.131 5 D HA -0.212 4.439 4.640 0.018 0.000 0.209 5 D C -1.076 175.247 176.300 0.038 0.000 1.028 5 D CA 0.893 54.906 54.000 0.022 0.000 0.957 5 D CB -0.665 40.143 40.800 0.014 0.000 1.059 5 D HN 0.466 8.849 8.370 0.023 0.000 0.448 6 M N -1.746 117.885 119.600 0.052 0.000 2.812 6 M HA 0.264 4.796 4.480 0.086 0.000 0.285 6 M C -0.828 175.502 176.300 0.050 0.000 1.216 6 M CA -0.818 54.532 55.300 0.082 0.000 0.749 6 M CB 2.477 35.169 32.600 0.154 0.000 1.756 6 M HN -0.669 7.603 8.290 0.042 0.043 0.439 7 T N -3.409 111.174 114.554 0.047 0.000 2.765 7 T HA 0.262 4.615 4.350 0.005 0.000 0.251 7 T C -1.185 173.502 174.700 -0.022 0.000 1.027 7 T CA -0.640 61.464 62.100 0.007 0.000 1.030 7 T CB 1.169 70.037 68.868 0.000 0.000 1.935 7 T HN -0.223 8.065 8.240 0.079 0.000 0.563 8 D N -0.657 119.715 120.400 -0.047 0.000 3.105 8 D HA 0.057 4.643 4.640 -0.091 0.000 0.291 8 D C 1.545 177.774 176.300 -0.118 0.000 1.218 8 D CA 1.535 55.488 54.000 -0.078 0.000 1.029 8 D CB 0.585 41.352 40.800 -0.055 0.000 1.207 8 D HN -0.075 8.272 8.370 -0.039 0.000 0.437 9 K N 0.341 120.687 120.400 -0.091 0.000 2.034 9 K HA -0.389 3.882 4.320 -0.081 0.000 0.214 9 K C 2.341 178.831 176.600 -0.184 0.000 1.051 9 K CA 3.143 59.370 56.287 -0.100 0.000 0.931 9 K CB -0.203 32.255 32.500 -0.070 0.000 0.715 9 K HN 0.019 8.231 8.250 -0.064 0.000 0.446 10 E N -2.000 118.077 120.200 -0.206 0.000 2.015 10 E HA -0.213 3.892 4.350 -0.409 0.000 0.191 10 E C 2.219 178.212 176.600 -1.011 0.000 0.991 10 E CA 2.346 58.506 56.400 -0.399 0.000 0.802 10 E CB -0.594 29.090 29.700 -0.027 0.000 0.759 10 E HN -0.534 7.752 8.360 -0.123 0.000 0.447 11 c N 0.887 119.203 118.600 -0.474 0.000 2.363 11 c HA -0.408 4.176 4.570 0.023 0.000 0.274 11 c C 2.060 175.860 174.090 -0.483 0.000 1.183 11 c CA 3.239 59.378 56.329 -0.317 0.000 1.771 11 c CB -1.546 40.894 42.510 -0.115 0.000 2.059 11 c HN -0.129 7.979 8.230 -0.203 0.000 0.455 12 L N -2.150 118.828 121.223 -0.410 0.000 2.042 12 L HA -0.365 3.758 4.340 -0.361 0.000 0.210 12 L C 2.880 179.599 176.870 -0.252 0.000 1.076 12 L CA 3.508 58.170 54.840 -0.296 0.000 0.749 12 L CB -0.769 41.192 42.059 -0.164 0.000 0.893 12 L HN 0.206 8.231 8.230 -0.342 0.000 0.432 13 Y N -2.386 117.588 120.300 -0.543 0.000 2.736 13 Y HA -0.292 4.144 4.550 -0.189 0.000 0.298 13 Y C 0.201 175.983 175.900 -0.196 0.000 1.156 13 Y CA 2.632 60.487 58.100 -0.408 0.000 1.384 13 Y CB -0.510 37.677 38.460 -0.455 0.000 0.976 13 Y HN -0.490 7.460 8.280 -0.409 0.085 0.556 14 F N -5.158 114.812 119.950 0.033 0.000 2.549 14 F HA 0.237 4.886 4.527 -0.018 -0.133 0.275 14 F C 0.892 176.679 175.800 -0.022 0.000 0.990 14 F CA -0.237 57.763 58.000 0.000 0.000 1.274 14 F CB -0.003 39.014 39.000 0.028 0.000 1.064 14 F HN -0.466 7.328 8.300 -0.460 0.230 0.715 15 c N -1.332 117.339 118.600 0.118 0.000 2.525 15 c HA -0.039 4.596 4.570 0.108 0.000 0.291 15 c C 0.558 174.757 174.090 0.182 0.000 1.351 15 c CA 0.480 56.873 56.329 0.108 0.000 1.771 15 c CB 0.366 42.916 42.510 0.067 0.000 2.177 15 c HN 0.152 8.404 8.230 0.037 0.000 0.510 16 H N -0.481 118.543 119.070 -0.077 0.000 2.591 16 H HA 0.215 4.890 4.556 -0.089 -0.172 0.302 16 H C -1.194 174.042 175.328 -0.154 0.000 1.163 16 H CA -0.658 55.330 56.048 -0.101 0.000 1.049 16 H CB -0.270 29.439 29.762 -0.087 0.000 1.543 16 H HN -0.381 7.802 8.280 0.022 0.110 0.523 17 Q N -2.559 117.195 119.800 -0.078 0.000 2.404 17 Q HA 0.159 4.345 4.340 -0.256 0.000 0.368 17 Q C -0.640 175.223 176.000 -0.229 0.000 0.939 17 Q CA -0.704 54.965 55.803 -0.224 0.000 1.099 17 Q CB 0.239 28.783 28.738 -0.323 0.000 1.284 17 Q HN -0.466 7.688 8.270 -0.033 0.096 0.421 18 D N 0.282 120.560 120.400 -0.203 0.000 2.622 18 D HA 0.090 4.604 4.640 -0.209 0.000 0.262 18 D C -0.608 175.517 176.300 -0.292 0.000 1.189 18 D CA -1.220 52.653 54.000 -0.212 0.000 0.985 18 D CB -1.379 39.335 40.800 -0.142 0.000 0.994 18 D HN -0.266 7.912 8.370 -0.168 0.091 0.513 19 V N -3.704 115.931 119.914 -0.465 0.000 2.427 19 V HA 0.315 4.147 4.120 -0.480 0.000 0.286 19 V C -0.625 175.041 176.094 -0.713 0.000 1.034 19 V CA -0.972 60.908 62.300 -0.700 0.000 0.893 19 V CB 1.080 32.204 31.823 -1.165 0.000 0.982 19 V HN -0.435 7.413 8.190 -0.491 0.048 0.452 20 I N 6.936 127.284 120.570 -0.370 0.000 2.998 20 I HA 0.246 4.408 4.170 -0.014 0.000 0.338 20 I C -0.392 175.859 176.117 0.223 0.000 1.413 20 I CA -0.665 60.604 61.300 -0.051 0.000 0.880 20 I CB 0.206 38.184 38.000 -0.036 0.000 2.051 20 I HN 0.111 8.144 8.210 -0.295 0.000 0.561 21 W N 0.000 121.293 121.300 -0.011 0.000 2.388 21 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 21 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 21 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 21 W HN 0.000 8.291 8.180 0.291 0.063 0.535