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 2jsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE RWcVYAYVRV RGVLVRYRRc 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.546 176.300 0.410 0.000 0.893 1 R CA 0.000 56.258 56.100 0.264 0.000 0.921 1 R CB 0.000 30.403 30.300 0.171 0.000 0.687 2 W N 3.023 124.392 121.300 0.115 0.000 3.153 2 W HA 0.512 5.217 4.660 0.074 0.000 0.316 2 W C -1.604 174.838 176.519 -0.129 0.000 1.255 2 W CA -0.631 56.744 57.345 0.051 0.000 1.192 2 W CB 1.708 31.248 29.460 0.133 0.000 1.400 2 W HN 0.570 nan 8.180 nan 0.000 0.568 3 c N 3.862 121.954 118.600 -0.846 0.000 2.345 3 c HA 0.709 5.365 4.570 0.144 0.000 0.323 3 c C 0.479 174.205 174.090 -0.607 0.000 1.276 3 c CA -0.490 55.322 56.329 -0.861 0.000 1.543 3 c CB 0.186 42.211 42.510 -0.808 0.000 2.211 3 c HN 0.371 nan 8.230 nan 0.000 0.493 4 V N 1.123 120.882 119.914 -0.259 0.000 3.167 4 V HA 0.635 4.841 4.120 0.144 0.000 0.310 4 V C -0.759 175.383 176.094 0.081 0.000 1.207 4 V CA -0.924 61.421 62.300 0.075 0.000 1.059 4 V CB 1.103 33.145 31.823 0.366 0.000 1.079 4 V HN 0.697 nan 8.190 nan 0.000 0.446 5 Y N 1.362 121.646 120.300 -0.026 0.000 2.993 5 Y HA 0.389 5.023 4.550 0.140 0.000 0.340 5 Y C 0.559 176.444 175.900 -0.025 0.000 1.273 5 Y CA 1.712 59.768 58.100 -0.072 0.000 1.545 5 Y CB -0.053 38.382 38.460 -0.041 0.000 1.275 5 Y HN 1.412 nan 8.280 nan 0.000 0.617 6 A N 3.427 126.024 122.820 -0.372 0.000 2.410 6 A HA 0.606 5.013 4.320 0.144 0.000 0.300 6 A C -2.376 174.966 177.584 -0.404 0.000 1.077 6 A CA -0.832 51.102 52.037 -0.173 0.000 0.610 6 A CB 0.482 19.592 19.000 0.183 0.000 1.371 6 A HN 0.524 nan 8.150 nan 0.000 0.510 7 Y N -0.487 119.940 120.300 0.212 0.000 2.332 7 Y HA 0.519 5.156 4.550 0.145 0.000 0.326 7 Y C 0.589 176.375 175.900 -0.190 0.000 0.978 7 Y CA -0.470 57.656 58.100 0.043 0.000 1.205 7 Y CB 1.729 40.178 38.460 -0.018 0.000 1.131 7 Y HN 0.666 nan 8.280 nan 0.000 0.462 8 V N 4.332 123.857 119.914 -0.648 0.000 3.923 8 V HA 0.220 4.427 4.120 0.144 0.000 0.292 8 V C 0.061 175.930 176.094 -0.375 0.000 1.070 8 V CA 0.013 61.662 62.300 -1.085 0.000 1.103 8 V CB 0.787 31.881 31.823 -1.214 0.000 1.175 8 V HN 0.823 nan 8.190 nan 0.000 0.471 9 R N 1.191 121.508 120.500 -0.306 0.000 2.984 9 R HA 0.374 4.801 4.340 0.144 0.000 0.252 9 R C -1.764 174.464 176.300 -0.121 0.000 1.842 9 R CA -0.324 55.687 56.100 -0.148 0.000 1.389 9 R CB 1.596 31.844 30.300 -0.087 0.000 1.454 9 R HN 0.447 nan 8.270 nan 0.000 0.578 10 V N 2.957 122.803 119.914 -0.112 0.000 2.398 10 V HA 0.342 4.549 4.120 0.144 0.000 0.286 10 V C 0.771 176.833 176.094 -0.054 0.000 1.026 10 V CA -0.723 61.530 62.300 -0.079 0.000 0.868 10 V CB 1.383 33.159 31.823 -0.080 0.000 0.982 10 V HN 0.696 nan 8.190 nan 0.000 0.443 11 R N 3.479 123.955 120.500 -0.041 0.000 3.264 11 R HA -0.189 4.238 4.340 0.144 0.000 0.251 11 R C 1.111 177.393 176.300 -0.029 0.000 0.971 11 R CA 0.551 56.633 56.100 -0.030 0.000 0.658 11 R CB -1.834 28.450 30.300 -0.026 0.000 1.095 11 R HN 1.536 nan 8.270 nan 0.000 0.443 12 G N -0.624 108.157 108.800 -0.031 0.000 2.361 12 G HA2 -0.322 3.724 3.960 0.144 0.000 0.294 12 G HA3 -0.322 3.724 3.960 0.144 0.000 0.294 12 G C 0.118 174.998 174.900 -0.033 0.000 1.004 12 G CA 0.502 45.584 45.100 -0.030 0.000 0.870 12 G HN 0.340 nan 8.290 nan 0.000 0.510 13 V N 1.598 121.489 119.914 -0.040 0.000 2.357 13 V HA 0.450 4.657 4.120 0.144 0.000 0.281 13 V C 0.659 176.723 176.094 -0.051 0.000 1.015 13 V CA -0.576 61.701 62.300 -0.039 0.000 0.827 13 V CB 1.255 33.059 31.823 -0.033 0.000 1.018 13 V HN 0.702 nan 8.190 nan 0.000 0.432 14 L N 5.312 126.507 121.223 -0.048 0.000 2.525 14 L HA 0.610 5.037 4.340 0.144 0.000 0.278 14 L C -0.469 176.390 176.870 -0.018 0.000 1.218 14 L CA 0.553 55.366 54.840 -0.044 0.000 0.878 14 L CB 0.509 42.542 42.059 -0.044 0.000 1.127 14 L HN 0.334 nan 8.230 nan 0.000 0.492 15 V N 2.786 122.686 119.914 -0.024 0.000 2.577 15 V HA 0.395 4.602 4.120 0.144 0.000 0.294 15 V C 0.211 176.315 176.094 0.017 0.000 1.052 15 V CA -0.752 61.548 62.300 -0.000 0.000 0.891 15 V CB 0.976 32.771 31.823 -0.046 0.000 1.017 15 V HN 0.948 nan 8.190 nan 0.000 0.436 16 R N 3.518 124.086 120.500 0.113 0.000 2.478 16 R HA 0.096 4.522 4.340 0.144 0.000 0.281 16 R C -0.537 175.739 176.300 -0.040 0.000 0.939 16 R CA 0.922 56.981 56.100 -0.068 0.000 1.120 16 R CB 0.189 30.415 30.300 -0.123 0.000 0.885 16 R HN 0.929 nan 8.270 nan 0.000 0.415 17 Y N 0.989 121.068 120.300 -0.370 0.000 2.982 17 Y HA 0.441 5.081 4.550 0.150 0.000 0.312 17 Y C -1.725 173.996 175.900 -0.298 0.000 1.601 17 Y CA -1.503 56.442 58.100 -0.259 0.000 1.092 17 Y CB 0.670 39.036 38.460 -0.156 0.000 1.918 17 Y HN 0.510 nan 8.280 nan 0.000 0.425 18 R N 1.400 121.399 120.500 -0.836 0.000 2.445 18 R HA 0.653 5.080 4.340 0.144 0.000 0.308 18 R C -1.071 174.197 176.300 -1.721 0.000 0.961 18 R CA -0.961 54.544 56.100 -0.992 0.000 0.862 18 R CB 1.909 31.857 30.300 -0.586 0.000 1.144 18 R HN 0.737 nan 8.270 nan 0.000 0.447 19 R N 2.387 122.224 120.500 -1.106 0.000 2.599 19 R HA 0.489 4.916 4.340 0.144 0.000 0.295 19 R C -1.322 174.134 176.300 -1.406 0.000 0.963 19 R CA -0.461 55.082 56.100 -0.928 0.000 0.883 19 R CB 1.196 31.370 30.300 -0.211 0.000 1.171 19 R HN 0.645 nan 8.270 nan 0.000 0.450 20 c N 4.640 122.486 118.600 -1.256 0.000 2.456 20 c HA 0.749 5.405 4.570 0.144 0.000 0.325 20 c C -0.760 172.752 174.090 -0.964 0.000 1.217 20 c CA -0.608 54.987 56.329 -1.223 0.000 1.687 20 c CB 0.119 42.267 42.510 -0.604 0.000 2.270 20 c HN 0.967 nan 8.230 nan 0.000 0.499 21 W N 0.000 121.302 121.300 0.003 0.000 2.388 21 W HA 0.000 4.701 4.660 0.069 0.000 0.303 21 W CA 0.000 57.363 57.345 0.030 0.000 1.226 21 W CB 0.000 29.481 29.460 0.035 0.000 1.126 21 W HN 0.000 nan 8.180 nan 0.000 0.535