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 3bzz_1_A DATA FIRST_RESID 244 DATA SEQUENCE IQSGSLANNI KKSTVIVKN 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 244 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 244 I C 0.000 176.117 176.117 -0.000 0.000 1.063 244 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 244 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 245 Q N 5.106 124.906 119.800 -0.000 0.000 2.428 245 Q HA 0.419 4.759 4.340 -0.000 0.000 0.276 245 Q C -0.231 175.769 176.000 -0.000 0.000 1.059 245 Q CA 0.083 55.886 55.803 -0.000 0.000 0.923 245 Q CB 0.657 29.395 28.738 -0.000 0.000 1.283 245 Q HN 0.808 9.078 8.270 -0.000 0.000 0.447 246 S N 0.946 116.646 115.700 -0.000 0.000 2.592 246 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 246 S C 1.194 175.794 174.600 -0.000 0.000 1.326 246 S CA -0.399 57.801 58.200 -0.000 0.000 1.024 246 S CB 1.138 64.338 63.200 -0.000 0.000 0.921 246 S HN 0.813 9.123 8.310 -0.000 0.000 0.527 247 G N 0.774 109.574 108.800 -0.000 0.000 2.501 247 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 247 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 247 G C 1.315 176.215 174.900 -0.000 0.000 1.114 247 G CA 0.764 45.864 45.100 -0.000 0.000 0.757 247 G HN 1.040 9.330 8.290 -0.000 0.000 0.559 248 S N -0.454 115.246 115.700 -0.000 0.000 2.548 248 S HA 0.174 4.644 4.470 -0.000 0.000 0.215 248 S C 1.986 176.586 174.600 -0.000 0.000 0.976 248 S CA 0.317 58.517 58.200 -0.000 0.000 0.908 248 S CB 0.106 63.306 63.200 -0.000 0.000 0.781 248 S HN 0.149 8.459 8.310 -0.000 0.000 0.519 249 L N 2.597 123.820 121.223 -0.000 0.000 1.989 249 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 249 L C 2.660 179.530 176.870 -0.000 0.000 1.071 249 L CA 2.028 56.868 54.840 -0.000 0.000 0.749 249 L CB -1.286 40.773 42.059 -0.000 0.000 0.890 249 L HN 0.342 8.572 8.230 -0.000 0.000 0.431 250 A N -0.680 122.140 122.820 -0.000 0.000 1.902 250 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 250 A C 2.200 179.784 177.584 -0.000 0.000 1.181 250 A CA 1.937 53.974 52.037 -0.000 0.000 0.623 250 A CB -1.026 17.974 19.000 -0.000 0.000 0.818 250 A HN 0.625 8.775 8.150 -0.000 0.000 0.443 251 N N 0.322 119.022 118.700 -0.000 0.000 2.166 251 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 251 N C 1.495 177.005 175.510 -0.000 0.000 1.019 251 N CA 1.741 54.791 53.050 -0.000 0.000 0.856 251 N CB -0.300 38.187 38.487 -0.000 0.000 0.993 251 N HN 0.446 8.826 8.380 -0.000 0.000 0.426 252 N N 0.286 118.986 118.700 -0.000 0.000 2.142 252 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 252 N C 1.718 177.228 175.510 -0.000 0.000 1.023 252 N CA 0.800 53.850 53.050 -0.000 0.000 0.852 252 N CB -0.242 38.245 38.487 -0.000 0.000 0.998 252 N HN 0.381 8.761 8.380 -0.000 0.000 0.424 253 I N 1.320 121.890 120.570 -0.000 0.000 2.179 253 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 253 I C 2.009 178.126 176.117 -0.000 0.000 1.088 253 I CA 1.227 62.528 61.300 -0.000 0.000 1.357 253 I CB -0.140 37.860 38.000 -0.000 0.000 1.051 253 I HN 0.076 8.286 8.210 -0.000 0.000 0.409 254 K N 0.656 121.056 120.400 -0.000 0.000 2.209 254 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 254 K C 2.090 178.690 176.600 -0.000 0.000 1.048 254 K CA 1.114 57.401 56.287 -0.000 0.000 0.940 254 K CB -0.118 32.382 32.500 -0.000 0.000 0.729 254 K HN 0.209 8.459 8.250 -0.000 0.000 0.451 255 K N 0.921 121.321 120.400 -0.000 0.000 2.366 255 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 255 K C -0.024 176.576 176.600 -0.000 0.000 1.044 255 K CA 0.268 56.555 56.287 -0.000 0.000 0.973 255 K CB 0.279 32.779 32.500 -0.000 0.000 0.767 255 K HN -0.091 8.159 8.250 -0.000 0.000 0.475 256 S N 0.554 116.254 115.700 -0.000 0.000 2.572 256 S HA 0.012 4.482 4.470 -0.000 0.000 0.279 256 S C 0.768 175.368 174.600 -0.000 0.000 1.341 256 S CA -0.442 57.758 58.200 -0.000 0.000 1.043 256 S CB 1.595 64.795 63.200 -0.000 0.000 0.887 256 S HN 0.255 8.565 8.310 -0.000 0.000 0.516 257 T N 1.360 115.914 114.554 -0.000 0.000 2.894 257 T HA 0.132 4.482 4.350 -0.000 0.000 0.258 257 T C 0.473 175.173 174.700 -0.000 0.000 1.043 257 T CA 0.523 62.623 62.100 -0.000 0.000 1.141 257 T CB 0.125 68.993 68.868 -0.000 0.000 0.873 257 T HN 0.430 8.670 8.240 -0.000 0.000 0.449 258 V N 0.350 120.264 119.914 -0.000 0.000 3.077 258 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 258 V C -2.064 174.030 176.094 -0.000 0.000 1.276 258 V CA -1.212 61.089 62.300 -0.000 0.000 0.993 258 V CB 2.240 34.063 31.823 -0.000 0.000 1.076 258 V HN 0.241 8.431 8.190 -0.000 0.000 0.434 259 I N 5.149 125.719 120.570 -0.000 0.000 2.433 259 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 259 I C -0.630 175.487 176.117 -0.000 0.000 1.001 259 I CA -0.939 60.361 61.300 -0.000 0.000 1.119 259 I CB 1.923 39.923 38.000 -0.000 0.000 1.289 259 I HN 0.428 8.638 8.210 -0.000 0.000 0.438 260 V N 7.640 127.554 119.914 -0.000 0.000 2.459 260 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 260 V C -0.552 175.542 176.094 -0.000 0.000 1.029 260 V CA -0.304 61.996 62.300 -0.000 0.000 0.874 260 V CB 1.750 33.573 31.823 -0.000 0.000 0.985 260 V HN 0.847 9.037 8.190 -0.000 0.000 0.438 261 K N 4.530 124.930 120.400 -0.000 0.000 2.340 261 K HA 0.653 4.973 4.320 -0.000 0.000 0.244 261 K C -0.597 176.003 176.600 -0.000 0.000 0.973 261 K CA -0.966 55.321 56.287 -0.000 0.000 0.828 261 K CB 1.773 34.273 32.500 -0.000 0.000 1.226 261 K HN 0.652 8.902 8.250 -0.000 0.000 0.437 262 N N 0.000 118.700 118.700 -0.000 0.000 1.763 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 262 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.667