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 3eh5_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 1.272 121.470 120.200 -0.003 0.000 3.245 3 E HA 0.331 4.681 4.350 -0.001 0.000 0.225 3 E C -0.811 175.787 176.600 -0.004 0.000 1.199 3 E CA -0.082 56.316 56.400 -0.003 0.000 1.004 3 E CB 0.384 30.082 29.700 -0.003 0.000 3.119 3 E HN 0.011 nan 8.360 nan 0.000 0.560 4 K N 1.872 122.269 120.400 -0.004 0.000 2.297 4 K HA 0.294 4.613 4.320 -0.001 0.000 0.286 4 K C -2.035 174.563 176.600 -0.004 0.000 1.053 4 K CA -1.729 54.556 56.287 -0.004 0.000 0.940 4 K CB 0.904 33.402 32.500 -0.004 0.000 1.019 4 K HN 0.180 nan 8.250 nan 0.000 0.475 5 P HA 0.078 nan 4.420 nan 0.000 0.225 5 P C -0.730 176.567 177.300 -0.005 0.000 1.813 5 P CA -0.206 62.891 63.100 -0.005 0.000 1.013 5 P CB 0.175 31.872 31.700 -0.006 0.000 1.961 6 K N -0.260 120.138 120.400 -0.004 0.000 2.296 6 K HA 0.005 4.325 4.320 -0.001 0.000 0.200 6 K C 1.985 178.583 176.600 -0.004 0.000 1.048 6 K CA 0.922 57.206 56.287 -0.004 0.000 0.966 6 K CB -0.827 31.671 32.500 -0.003 0.000 0.754 6 K HN 0.126 nan 8.250 nan 0.000 0.466 7 G N 1.736 110.534 108.800 -0.003 0.000 2.459 7 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 7 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 7 G C 1.764 176.662 174.900 -0.004 0.000 1.183 7 G CA 1.011 46.109 45.100 -0.003 0.000 0.776 7 G HN 0.436 nan 8.290 nan 0.000 0.552 8 A N 0.309 123.126 122.820 -0.005 0.000 1.978 8 A HA 0.084 4.404 4.320 -0.001 0.000 0.220 8 A C 2.449 180.029 177.584 -0.008 0.000 1.170 8 A CA 1.368 53.401 52.037 -0.007 0.000 0.636 8 A CB -0.358 18.637 19.000 -0.008 0.000 0.810 8 A HN 0.369 nan 8.150 nan 0.000 0.448 9 L N -0.884 120.335 121.223 -0.007 0.000 2.056 9 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 9 L C 3.034 179.900 176.870 -0.007 0.000 1.078 9 L CA 1.128 55.964 54.840 -0.008 0.000 0.749 9 L CB -0.425 41.630 42.059 -0.007 0.000 0.901 9 L HN 0.401 nan 8.230 nan 0.000 0.433 10 A N -0.739 122.079 122.820 -0.004 0.000 2.019 10 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 10 A C 2.311 179.893 177.584 -0.003 0.000 1.164 10 A CA 1.407 53.442 52.037 -0.002 0.000 0.644 10 A CB -0.641 18.358 19.000 -0.001 0.000 0.805 10 A HN 0.204 nan 8.150 nan 0.000 0.449 11 V N 1.047 120.958 119.914 -0.005 0.000 2.270 11 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 11 V C 2.461 178.549 176.094 -0.010 0.000 1.043 11 V CA 1.970 64.266 62.300 -0.007 0.000 1.014 11 V CB -0.761 31.057 31.823 -0.008 0.000 0.645 11 V HN 0.783 nan 8.190 nan 0.000 0.447 12 I N -1.947 118.616 120.570 -0.012 0.000 3.001 12 I HA -0.113 4.057 4.170 -0.001 0.000 0.268 12 I C 2.255 178.363 176.117 -0.015 0.000 1.267 12 I CA 1.239 62.529 61.300 -0.016 0.000 1.472 12 I CB -0.354 37.635 38.000 -0.018 0.000 1.089 12 I HN 0.235 nan 8.210 nan 0.000 0.468 13 L N 1.235 122.453 121.223 -0.010 0.000 2.044 13 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 13 L C 2.624 179.494 176.870 -0.001 0.000 1.075 13 L CA 1.562 56.399 54.840 -0.006 0.000 0.747 13 L CB -0.311 41.747 42.059 -0.003 0.000 0.903 13 L HN 0.183 nan 8.230 nan 0.000 0.435 14 V N 0.415 120.330 119.914 0.001 0.000 2.392 14 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 14 V C 2.574 178.669 176.094 0.001 0.000 1.059 14 V CA 1.596 63.901 62.300 0.007 0.000 1.051 14 V CB -0.688 31.139 31.823 0.007 0.000 0.658 14 V HN 0.412 nan 8.190 nan 0.000 0.455 15 L N 0.127 121.343 121.223 -0.012 0.000 2.027 15 L HA -0.107 4.233 4.340 -0.001 0.000 0.206 15 L C 2.461 179.315 176.870 -0.026 0.000 1.074 15 L CA 2.487 57.311 54.840 -0.028 0.000 0.745 15 L CB -1.174 40.865 42.059 -0.033 0.000 0.898 15 L HN 0.328 nan 8.230 nan 0.000 0.433 16 T N 0.438 114.981 114.554 -0.020 0.000 2.635 16 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 16 T C 1.981 176.684 174.700 0.005 0.000 1.040 16 T CA 2.167 64.257 62.100 -0.018 0.000 1.156 16 T CB -0.515 68.341 68.868 -0.021 0.000 0.863 16 T HN 0.336 nan 8.240 nan 0.000 0.430 17 L N 0.800 122.033 121.223 0.017 0.000 2.013 17 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 17 L C 2.943 179.863 176.870 0.083 0.000 1.073 17 L CA 1.525 56.392 54.840 0.045 0.000 0.753 17 L CB -1.493 40.591 42.059 0.042 0.000 0.890 17 L HN 0.329 nan 8.230 nan 0.000 0.432 18 T N 0.387 114.983 114.554 0.070 0.000 2.652 18 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 18 T C 1.949 176.726 174.700 0.129 0.000 1.039 18 T CA 1.555 63.723 62.100 0.114 0.000 1.153 18 T CB -0.347 68.521 68.868 0.001 0.000 0.863 18 T HN 0.193 nan 8.240 nan 0.000 0.428 19 I N 0.972 121.553 120.570 0.019 0.000 2.145 19 I HA -0.216 3.954 4.170 -0.001 0.000 0.244 19 I C 2.376 178.589 176.117 0.160 0.000 1.075 19 I CA 1.624 62.949 61.300 0.041 0.000 1.332 19 I CB -0.612 37.379 38.000 -0.015 0.000 1.033 19 I HN 0.236 nan 8.210 nan 0.000 0.410 20 L N -0.319 120.979 121.223 0.126 0.000 2.109 20 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 20 L C 2.557 179.556 176.870 0.216 0.000 1.086 20 L CA 0.608 55.538 54.840 0.150 0.000 0.760 20 L CB -0.548 41.556 42.059 0.074 0.000 0.910 20 L HN 0.041 nan 8.230 nan 0.000 0.437 21 V N -0.508 119.540 119.914 0.223 0.000 2.343 21 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 21 V C 2.322 178.562 176.094 0.243 0.000 1.051 21 V CA 1.844 64.269 62.300 0.208 0.000 1.036 21 V CB -0.509 31.418 31.823 0.174 0.000 0.654 21 V HN 0.191 nan 8.190 nan 0.000 0.451 22 F N -1.260 118.757 119.950 0.112 0.000 2.075 22 F HA -0.184 4.343 4.527 0.000 0.000 0.297 22 F C 2.179 178.066 175.800 0.144 0.000 1.113 22 F CA 2.087 60.152 58.000 0.109 0.000 1.218 22 F CB -0.675 38.388 39.000 0.105 0.000 0.984 22 F HN 0.166 nan 8.300 nan 0.000 0.472 23 W N -0.189 121.241 121.300 0.216 0.000 2.379 23 W HA -0.154 4.506 4.660 -0.001 0.000 0.307 23 W C 2.056 178.643 176.519 0.114 0.000 1.200 23 W CA 0.881 58.300 57.345 0.123 0.000 1.297 23 W CB -0.260 29.230 29.460 0.049 0.000 1.140 23 W HN -0.142 nan 8.180 nan 0.000 0.507 24 L N 0.339 121.811 121.223 0.414 0.000 2.046 24 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 24 L C 2.594 179.596 176.870 0.220 0.000 1.077 24 L CA 2.218 57.246 54.840 0.313 0.000 0.747 24 L CB -1.852 40.347 42.059 0.234 0.000 0.896 24 L HN 0.148 nan 8.230 nan 0.000 0.432 25 G N -1.148 107.739 108.800 0.144 0.000 2.421 25 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 25 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 25 G C 1.644 176.575 174.900 0.052 0.000 1.171 25 G CA 1.025 46.166 45.100 0.069 0.000 0.775 25 G HN 0.278 nan 8.290 nan 0.000 0.543 26 V N -0.317 119.608 119.914 0.019 0.000 2.626 26 V HA -0.144 3.976 4.120 -0.001 0.000 0.252 26 V C 2.255 178.353 176.094 0.006 0.000 1.067 26 V CA 1.336 63.620 62.300 -0.026 0.000 1.081 26 V CB -0.619 31.155 31.823 -0.082 0.000 0.686 26 V HN 0.429 nan 8.190 nan 0.000 0.468 27 Y N 1.377 121.593 120.300 -0.140 0.000 2.145 27 Y HA -0.185 4.364 4.550 -0.000 0.000 0.286 27 Y C 2.438 178.447 175.900 0.181 0.000 1.145 27 Y CA 1.262 59.321 58.100 -0.069 0.000 1.148 27 Y CB -0.647 37.816 38.460 0.005 0.000 0.981 27 Y HN 0.174 nan 8.280 nan 0.000 0.507 28 A N -0.889 122.081 122.820 0.250 0.000 1.877 28 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 28 A C 2.395 180.052 177.584 0.122 0.000 1.186 28 A CA 2.041 54.190 52.037 0.187 0.000 0.620 28 A CB -1.329 17.758 19.000 0.145 0.000 0.822 28 A HN 0.286 nan 8.150 nan 0.000 0.443 29 V N -1.021 118.940 119.914 0.079 0.000 2.287 29 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 29 V C 2.292 178.396 176.094 0.017 0.000 1.053 29 V CA 2.275 64.595 62.300 0.033 0.000 1.027 29 V CB -1.034 30.795 31.823 0.010 0.000 0.646 29 V HN 0.651 nan 8.190 nan 0.000 0.447 30 F N 0.305 120.168 119.950 -0.145 0.000 2.091 30 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 30 F C 2.054 177.655 175.800 -0.333 0.000 1.103 30 F CA 1.881 59.720 58.000 -0.268 0.000 1.228 30 F CB -0.442 38.325 39.000 -0.390 0.000 0.984 30 F HN 0.115 nan 8.300 nan 0.000 0.477 31 F N 0.744 120.640 119.950 -0.091 0.000 2.075 31 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 31 F C 2.646 178.332 175.800 -0.190 0.000 1.113 31 F CA 1.536 59.426 58.000 -0.183 0.000 1.218 31 F CB -1.392 37.537 39.000 -0.119 0.000 0.984 31 F HN 0.048 nan 8.300 nan 0.000 0.472 32 A N -0.489 122.359 122.820 0.047 0.000 2.194 32 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 32 A C 1.955 179.489 177.584 -0.082 0.000 1.162 32 A CA 1.510 53.543 52.037 -0.007 0.000 0.674 32 A CB -0.661 18.341 19.000 0.003 0.000 0.789 32 A HN 0.406 nan 8.150 nan 0.000 0.470 33 R N -1.100 119.293 120.500 -0.178 0.000 2.509 33 R HA 0.229 4.569 4.340 -0.001 0.000 0.300 33 R C 0.952 177.078 176.300 -0.290 0.000 0.985 33 R CA 0.281 56.257 56.100 -0.207 0.000 1.092 33 R CB 0.667 30.837 30.300 -0.216 0.000 1.237 33 R HN 0.429 nan 8.270 nan 0.000 0.546 34 G N 0.000 108.606 108.800 -0.324 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 34 G CA 0.000 44.867 45.100 -0.389 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925