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 3bzx_1_A DATA FIRST_RESID 246 DATA SEQUENCE SGSLANNIKK STVIVKN 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 246 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 246 S C 0.000 174.600 174.600 -0.000 0.000 1.055 246 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 246 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 247 G N 1.258 110.058 108.800 -0.000 0.000 2.195 247 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.224 247 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.224 247 G C 1.029 175.929 174.900 -0.000 0.000 0.990 247 G CA 0.621 45.721 45.100 -0.000 0.000 0.639 247 G HN 0.790 9.080 8.290 -0.000 0.000 0.514 248 S N 0.034 115.734 115.700 -0.000 0.000 2.370 248 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 248 S C 2.202 176.802 174.600 -0.000 0.000 1.033 248 S CA 1.307 59.507 58.200 -0.000 0.000 1.011 248 S CB -0.233 62.967 63.200 -0.000 0.000 0.852 248 S HN 0.510 8.820 8.310 -0.000 0.000 0.457 249 L N 1.317 122.540 121.223 -0.000 0.000 1.994 249 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 249 L C 2.629 179.499 176.870 -0.000 0.000 1.071 249 L CA 1.819 56.659 54.840 -0.000 0.000 0.745 249 L CB -0.939 41.120 42.059 -0.000 0.000 0.892 249 L HN 0.380 8.610 8.230 -0.000 0.000 0.431 250 A N 0.137 122.957 122.820 -0.000 0.000 1.908 250 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 250 A C 1.881 179.465 177.584 -0.000 0.000 1.181 250 A CA 1.993 54.030 52.037 -0.000 0.000 0.627 250 A CB -0.704 18.296 19.000 -0.000 0.000 0.818 250 A HN 0.584 8.734 8.150 -0.000 0.000 0.445 251 N N 0.516 119.216 118.700 -0.000 0.000 2.188 251 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 251 N C 1.374 176.884 175.510 -0.000 0.000 1.018 251 N CA 1.239 54.289 53.050 -0.000 0.000 0.858 251 N CB -0.520 37.967 38.487 -0.000 0.000 0.989 251 N HN 0.463 8.843 8.380 -0.000 0.000 0.426 252 N N 1.023 119.723 118.700 -0.000 0.000 2.142 252 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 252 N C 1.635 177.145 175.510 -0.000 0.000 1.023 252 N CA 0.533 53.583 53.050 -0.000 0.000 0.852 252 N CB -0.175 38.312 38.487 -0.000 0.000 0.998 252 N HN 0.186 8.566 8.380 -0.000 0.000 0.424 253 I N 1.397 121.967 120.570 -0.000 0.000 2.252 253 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 253 I C 2.236 178.353 176.117 -0.000 0.000 1.102 253 I CA 0.927 62.227 61.300 -0.000 0.000 1.385 253 I CB -1.010 36.990 38.000 -0.000 0.000 1.064 253 I HN 0.185 8.395 8.210 -0.000 0.000 0.414 254 K N 1.993 122.393 120.400 -0.000 0.000 2.103 254 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 254 K C 1.946 178.546 176.600 -0.000 0.000 1.048 254 K CA 1.577 57.864 56.287 -0.000 0.000 0.930 254 K CB 0.038 32.538 32.500 -0.000 0.000 0.716 254 K HN 0.435 8.685 8.250 -0.000 0.000 0.444 255 K N 0.340 120.740 120.400 -0.000 0.000 2.426 255 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 255 K C 0.397 176.997 176.600 -0.000 0.000 1.028 255 K CA 0.207 56.494 56.287 -0.000 0.000 1.047 255 K CB 0.282 32.782 32.500 -0.000 0.000 0.821 255 K HN 0.042 8.292 8.250 -0.000 0.000 0.513 256 S N 0.157 115.857 115.700 -0.000 0.000 2.614 256 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 256 S C 0.752 175.352 174.600 -0.000 0.000 1.303 256 S CA -0.399 57.800 58.200 -0.000 0.000 1.000 256 S CB 1.441 64.641 63.200 -0.000 0.000 0.935 256 S HN 0.149 8.459 8.310 -0.000 0.000 0.551 257 T N 0.159 114.713 114.554 -0.000 0.000 2.983 257 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 257 T C 0.410 175.110 174.700 -0.000 0.000 1.037 257 T CA 0.633 62.733 62.100 -0.000 0.000 1.142 257 T CB -0.024 68.844 68.868 -0.000 0.000 0.876 257 T HN 0.702 8.942 8.240 -0.000 0.000 0.455 258 V N 0.441 120.355 119.914 -0.000 0.000 3.098 258 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 258 V C -2.115 173.979 176.094 -0.000 0.000 1.351 258 V CA -1.170 61.130 62.300 -0.000 0.000 0.999 258 V CB 2.177 34.000 31.823 -0.000 0.000 1.104 258 V HN 0.263 8.453 8.190 -0.000 0.000 0.438 259 I N 5.408 125.978 120.570 -0.000 0.000 2.404 259 I HA 0.605 4.775 4.170 -0.000 0.000 0.293 259 I C -0.596 175.521 176.117 -0.000 0.000 0.992 259 I CA -0.892 60.408 61.300 -0.000 0.000 1.149 259 I CB 2.092 40.092 38.000 -0.000 0.000 1.315 259 I HN 0.398 8.608 8.210 -0.000 0.000 0.446 260 V N 6.465 126.379 119.914 -0.000 0.000 2.435 260 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 260 V C -0.128 175.966 176.094 -0.000 0.000 1.030 260 V CA -0.713 61.587 62.300 -0.000 0.000 0.881 260 V CB 1.340 33.163 31.823 -0.000 0.000 0.983 260 V HN 0.770 8.960 8.190 -0.000 0.000 0.445 261 K N 2.853 123.253 120.400 -0.000 0.000 2.400 261 K HA 0.654 4.974 4.320 -0.000 0.000 0.246 261 K C -0.646 175.954 176.600 -0.000 0.000 0.995 261 K CA -0.927 55.360 56.287 -0.000 0.000 0.840 261 K CB 2.044 34.544 32.500 -0.000 0.000 1.293 261 K HN 0.594 8.844 8.250 -0.000 0.000 0.445 262 N N 0.000 118.700 118.700 -0.000 0.000 0.000 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 262 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.000