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 3kl8_1_J DATA FIRST_RESID 282 DATA SEQUENCE RPPKLGQIGR SKRVVIA 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 282 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 282 R C 0.000 176.300 176.300 -0.000 0.000 0.893 282 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 282 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 283 P HA 0.480 4.900 4.420 -0.000 0.000 0.279 283 P C -2.688 174.612 177.300 -0.000 0.000 1.282 283 P CA -1.144 61.956 63.100 -0.000 0.000 0.788 283 P CB 0.095 31.794 31.700 -0.000 0.000 1.139 284 P HA 0.255 4.675 4.420 -0.000 0.000 0.277 284 P C -0.578 176.722 177.300 -0.000 0.000 1.240 284 P CA -0.473 62.627 63.100 -0.000 0.000 0.798 284 P CB 0.619 32.319 31.700 -0.000 0.000 0.979 285 K N 1.251 121.651 120.400 -0.000 0.000 2.355 285 K HA 0.033 4.353 4.320 -0.000 0.000 0.270 285 K C 1.149 177.749 176.600 -0.000 0.000 1.003 285 K CA -0.396 55.891 56.287 -0.000 0.000 0.957 285 K CB 0.339 32.839 32.500 -0.000 0.000 0.939 285 K HN 0.374 8.624 8.250 -0.000 0.000 0.482 286 L N 3.539 124.762 121.223 -0.000 0.000 2.197 286 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 286 L C 1.862 178.732 176.870 -0.000 0.000 1.095 286 L CA 2.297 57.137 54.840 -0.000 0.000 0.764 286 L CB -0.639 41.420 42.059 -0.000 0.000 0.897 286 L HN 0.929 9.159 8.230 -0.000 0.000 0.436 287 G N -1.602 107.198 108.800 -0.000 0.000 2.404 287 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 287 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 287 G C 1.446 176.346 174.900 -0.000 0.000 1.174 287 G CA 0.693 45.794 45.100 -0.000 0.000 0.780 287 G HN 0.533 8.823 8.290 -0.000 0.000 0.537 288 Q N -0.027 119.773 119.800 -0.000 0.000 2.170 288 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 288 Q C 2.595 178.595 176.000 -0.000 0.000 0.976 288 Q CA 1.428 57.231 55.803 -0.000 0.000 0.858 288 Q CB -0.292 28.446 28.738 -0.000 0.000 0.907 288 Q HN 0.820 9.090 8.270 -0.000 0.000 0.433 289 I N -3.557 117.013 120.570 -0.000 0.000 2.500 289 I HA 0.191 4.361 4.170 -0.000 0.000 0.252 289 I C 1.146 177.263 176.117 -0.000 0.000 1.142 289 I CA 0.877 62.177 61.300 -0.000 0.000 1.451 289 I CB -0.303 37.697 38.000 -0.000 0.000 1.093 289 I HN 0.153 8.363 8.210 -0.000 0.000 0.430 290 G N 1.521 110.321 108.800 -0.000 0.000 2.447 290 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 290 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 290 G C -0.709 174.191 174.900 -0.000 0.000 1.261 290 G CA -0.586 44.514 45.100 -0.000 0.000 1.000 290 G HN 0.438 8.728 8.290 -0.000 0.000 0.515 291 R N 0.778 121.278 120.500 -0.000 0.000 2.352 291 R HA 0.616 4.956 4.340 -0.000 0.000 0.304 291 R C 0.955 177.255 176.300 -0.000 0.000 1.104 291 R CA 0.352 56.452 56.100 -0.000 0.000 0.991 291 R CB 1.210 31.510 30.300 -0.000 0.000 1.140 291 R HN 2.048 10.318 8.270 -0.000 0.000 0.540 292 S N 1.698 117.398 115.700 -0.000 0.000 3.736 292 S HA -0.380 4.090 4.470 -0.000 0.000 0.627 292 S C 0.283 174.883 174.600 -0.000 0.000 2.426 292 S CA 1.198 59.398 58.200 -0.000 0.000 4.022 292 S CB -0.537 62.663 63.200 -0.000 0.000 0.237 292 S HN 0.875 9.185 8.310 -0.000 0.000 0.967 293 K N -0.133 120.267 120.400 -0.000 0.000 5.898 293 K HA 0.415 4.735 4.320 -0.000 0.000 0.788 293 K C -1.227 175.373 176.600 -0.000 0.000 0.902 293 K CA -0.058 56.229 56.287 -0.000 0.000 1.072 293 K CB -0.233 32.267 32.500 -0.000 0.000 2.070 293 K HN 1.269 9.519 8.250 -0.000 0.000 1.042 294 R N 0.389 120.889 120.500 -0.000 0.000 2.826 294 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 294 R C -1.841 174.459 176.300 -0.000 0.000 1.031 294 R CA -0.790 55.310 56.100 -0.000 0.000 0.900 294 R CB 1.368 31.668 30.300 -0.000 0.000 1.318 294 R HN 0.460 8.730 8.270 -0.000 0.000 0.447 295 V N 2.218 122.132 119.914 -0.000 0.000 2.882 295 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 295 V C -1.611 174.483 176.094 -0.000 0.000 1.273 295 V CA -0.772 61.528 62.300 -0.000 0.000 0.949 295 V CB 2.586 34.409 31.823 -0.000 0.000 1.071 295 V HN 0.519 8.709 8.190 -0.000 0.000 0.432 296 V N 7.048 126.962 119.914 -0.000 0.000 2.969 296 V HA 0.502 4.622 4.120 -0.000 0.000 0.304 296 V C -1.271 174.823 176.094 -0.000 0.000 1.192 296 V CA -0.760 61.540 62.300 -0.000 0.000 0.962 296 V CB 2.863 34.686 31.823 -0.000 0.000 1.045 296 V HN 0.438 8.628 8.190 -0.000 0.000 0.428 297 I N 2.981 123.551 120.570 -0.000 0.000 2.448 297 I HA 0.951 5.121 4.170 -0.000 0.000 0.281 297 I C 0.002 176.119 176.117 -0.000 0.000 1.027 297 I CA -0.354 60.947 61.300 -0.000 0.000 1.111 297 I CB 1.497 39.497 38.000 -0.000 0.000 1.236 297 I HN 0.882 9.092 8.210 -0.000 0.000 0.452 298 A N 0.000 122.820 122.820 -0.000 0.000 0.000 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 298 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 298 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 298 A HN 0.000 8.150 8.150 -0.000 0.000 0.000