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 1ivo_1_C DATA FIRST_RESID 5 DATA SEQUENCE EcPLSHDGYc LHDGVcMYIE ALDKYAcNcV VGYIGERcQY RDLKWWE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.707 176.600 0.179 0.000 1.382 5 E CA 0.000 56.478 56.400 0.130 0.000 0.976 5 E CB 0.000 29.797 29.700 0.161 0.000 0.812 6 c N 4.070 122.794 118.600 0.206 0.000 2.539 6 c HA 0.464 5.034 4.570 -0.000 0.000 0.392 6 c C -1.796 172.360 174.090 0.110 0.000 1.269 6 c CA -0.852 55.624 56.329 0.244 0.000 2.250 6 c CB 0.073 42.722 42.510 0.232 0.000 2.584 6 c HN 0.189 nan 8.230 nan 0.000 0.589 7 P HA 0.050 nan 4.420 nan 0.000 0.271 7 P C 0.776 178.047 177.300 -0.048 0.000 1.244 7 P CA -0.392 62.691 63.100 -0.028 0.000 0.793 7 P CB 0.315 31.954 31.700 -0.102 0.000 0.984 8 L N 1.520 122.708 121.223 -0.059 0.000 2.187 8 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 8 L C 2.016 178.827 176.870 -0.098 0.000 1.100 8 L CA 2.336 57.141 54.840 -0.058 0.000 0.765 8 L CB -1.387 40.640 42.059 -0.053 0.000 0.904 8 L HN 0.468 nan 8.230 nan 0.000 0.437 9 S N -1.202 114.391 115.700 -0.178 0.000 2.349 9 S HA -0.255 4.215 4.470 -0.000 0.000 0.216 9 S C 1.915 176.341 174.600 -0.290 0.000 1.033 9 S CA 1.290 59.320 58.200 -0.283 0.000 1.021 9 S CB -1.201 61.729 63.200 -0.450 0.000 0.968 9 S HN 0.584 nan 8.310 nan 0.000 0.426 10 H N 1.984 120.916 119.070 -0.230 0.000 2.568 10 H HA 0.141 4.697 4.556 -0.000 0.000 0.281 10 H C -0.062 175.249 175.328 -0.028 0.000 1.028 10 H CA 0.974 56.903 56.048 -0.197 0.000 1.199 10 H CB -1.002 28.581 29.762 -0.298 0.000 1.352 10 H HN 0.598 nan 8.280 nan 0.000 0.605 11 D N -0.102 120.318 120.400 0.033 0.000 2.349 11 D HA 0.193 4.833 4.640 -0.000 0.000 0.266 11 D C 1.266 177.590 176.300 0.041 0.000 1.293 11 D CA 0.946 54.971 54.000 0.041 0.000 0.926 11 D CB -0.086 40.715 40.800 0.002 0.000 1.090 11 D HN 0.443 nan 8.370 nan 0.000 0.502 12 G N 3.308 112.153 108.800 0.074 0.000 2.192 12 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.193 12 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.193 12 G C 0.706 175.679 174.900 0.122 0.000 0.999 12 G CA 0.173 45.306 45.100 0.055 0.000 0.659 12 G HN 0.613 nan 8.290 nan 0.000 0.503 13 Y N 0.586 120.892 120.300 0.009 0.000 2.097 13 Y HA -0.062 4.488 4.550 -0.000 0.000 0.282 13 Y C 1.648 177.548 175.900 0.000 0.000 1.152 13 Y CA 1.434 59.551 58.100 0.027 0.000 1.136 13 Y CB 0.023 38.523 38.460 0.066 0.000 0.975 13 Y HN 0.362 nan 8.280 nan 0.000 0.498 14 c N 3.567 122.170 118.600 0.006 0.000 2.325 14 c HA 0.394 4.964 4.570 -0.000 0.000 0.347 14 c C 0.390 174.432 174.090 -0.081 0.000 1.263 14 c CA -1.266 54.983 56.329 -0.134 0.000 1.806 14 c CB -0.687 41.724 42.510 -0.165 0.000 2.405 14 c HN 0.265 nan 8.230 nan 0.000 0.537 15 L N 3.010 124.166 121.223 -0.113 0.000 2.567 15 L HA 0.443 4.783 4.340 -0.000 0.000 0.238 15 L C 0.771 177.524 176.870 -0.195 0.000 1.168 15 L CA -0.587 54.132 54.840 -0.203 0.000 0.817 15 L CB -0.049 41.825 42.059 -0.308 0.000 1.409 15 L HN 0.668 nan 8.230 nan 0.000 0.502 16 H N 0.554 119.469 119.070 -0.259 0.000 2.592 16 H HA -0.174 4.382 4.556 -0.000 0.000 0.323 16 H C -0.222 174.983 175.328 -0.205 0.000 1.117 16 H CA 0.811 56.634 56.048 -0.374 0.000 1.120 16 H CB -1.569 27.656 29.762 -0.895 0.000 1.561 16 H HN 0.773 nan 8.280 nan 0.000 0.409 17 D N -1.961 118.405 120.400 -0.056 0.000 2.792 17 D HA -0.165 4.475 4.640 -0.000 0.000 0.231 17 D C 1.193 177.493 176.300 0.001 0.000 1.160 17 D CA 1.513 55.503 54.000 -0.018 0.000 0.697 17 D CB -0.670 40.133 40.800 0.006 0.000 1.070 17 D HN 0.816 nan 8.370 nan 0.000 0.426 18 G N -0.346 108.447 108.800 -0.012 0.000 2.507 18 G HA2 0.496 4.456 3.960 -0.000 0.000 0.271 18 G HA3 0.496 4.456 3.960 -0.000 0.000 0.271 18 G C 0.061 174.953 174.900 -0.013 0.000 1.189 18 G CA -0.218 44.879 45.100 -0.005 0.000 0.859 18 G HN 0.573 nan 8.290 nan 0.000 0.542 19 V N -0.720 119.191 119.914 -0.005 0.000 2.459 19 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 19 V C 0.373 176.469 176.094 0.003 0.000 1.029 19 V CA -1.531 60.774 62.300 0.008 0.000 0.874 19 V CB 0.580 32.417 31.823 0.023 0.000 0.985 19 V HN 0.884 nan 8.190 nan 0.000 0.438 20 c N 8.095 126.713 118.600 0.031 0.000 2.601 20 c HA 0.782 5.352 4.570 -0.000 0.000 0.409 20 c C 0.245 174.403 174.090 0.114 0.000 1.293 20 c CA -0.386 55.982 56.329 0.065 0.000 2.101 20 c CB -0.480 42.124 42.510 0.158 0.000 2.639 20 c HN 1.104 nan 8.230 nan 0.000 0.592 21 M N 5.183 124.865 119.600 0.137 0.000 2.550 21 M HA 0.419 4.899 4.480 -0.000 0.000 0.292 21 M C -1.532 174.893 176.300 0.208 0.000 1.221 21 M CA -0.795 54.594 55.300 0.148 0.000 0.873 21 M CB 1.844 34.483 32.600 0.065 0.000 1.727 21 M HN 0.655 nan 8.290 nan 0.000 0.459 22 Y N 3.299 123.624 120.300 0.042 0.000 2.385 22 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 22 Y C -0.666 175.161 175.900 -0.122 0.000 0.965 22 Y CA -1.344 56.692 58.100 -0.107 0.000 1.180 22 Y CB 0.821 39.215 38.460 -0.109 0.000 1.139 22 Y HN 0.652 nan 8.280 nan 0.000 0.502 23 I N 8.085 128.262 120.570 -0.656 0.000 2.352 23 I HA -0.020 4.150 4.170 -0.000 0.000 0.303 23 I C 1.459 177.039 176.117 -0.895 0.000 1.194 23 I CA 0.155 61.117 61.300 -0.563 0.000 1.518 23 I CB -0.456 37.350 38.000 -0.325 0.000 1.489 23 I HN 0.737 nan 8.210 nan 0.000 0.702 24 E N 5.063 124.735 120.200 -0.880 0.000 2.114 24 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 24 E C 1.778 178.185 176.600 -0.323 0.000 1.008 24 E CA 1.889 57.920 56.400 -0.616 0.000 0.810 24 E CB -0.407 29.194 29.700 -0.165 0.000 0.739 24 E HN 0.516 nan 8.360 nan 0.000 0.456 25 A N 1.006 123.680 122.820 -0.244 0.000 1.972 25 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 25 A C 2.335 179.836 177.584 -0.138 0.000 1.169 25 A CA 1.416 53.366 52.037 -0.145 0.000 0.635 25 A CB -0.342 18.592 19.000 -0.111 0.000 0.810 25 A HN 0.297 nan 8.150 nan 0.000 0.446 26 L N -1.099 120.007 121.223 -0.195 0.000 3.069 26 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 26 L C -0.187 176.584 176.870 -0.165 0.000 1.201 26 L CA -0.142 54.612 54.840 -0.143 0.000 1.015 26 L CB 0.265 42.254 42.059 -0.116 0.000 1.371 26 L HN 0.290 nan 8.230 nan 0.000 0.574 27 D N 2.421 122.665 120.400 -0.260 0.000 2.980 27 D HA -0.197 4.443 4.640 -0.000 0.000 0.218 27 D C -0.313 175.915 176.300 -0.121 0.000 1.225 27 D CA 1.032 54.932 54.000 -0.167 0.000 0.804 27 D CB -0.011 40.810 40.800 0.034 0.000 0.906 27 D HN 0.118 nan 8.370 nan 0.000 0.396 28 K N 0.545 120.753 120.400 -0.320 0.000 2.507 28 K HA 0.447 4.767 4.320 -0.000 0.000 0.284 28 K C -0.973 175.432 176.600 -0.325 0.000 1.038 28 K CA -0.620 55.561 56.287 -0.177 0.000 0.903 28 K CB 0.871 33.331 32.500 -0.066 0.000 1.531 28 K HN 0.094 nan 8.250 nan 0.000 0.430 29 Y N -0.344 120.001 120.300 0.075 0.000 2.373 29 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 29 Y C 0.039 176.005 175.900 0.111 0.000 0.979 29 Y CA -0.758 57.385 58.100 0.070 0.000 1.080 29 Y CB 2.228 40.589 38.460 -0.165 0.000 1.190 29 Y HN 0.708 nan 8.280 nan 0.000 0.446 30 A N 1.036 123.952 122.820 0.161 0.000 2.443 30 A HA 0.880 5.200 4.320 -0.000 0.000 0.278 30 A C -1.365 176.155 177.584 -0.106 0.000 1.252 30 A CA -0.719 51.332 52.037 0.024 0.000 0.816 30 A CB 0.811 19.812 19.000 0.001 0.000 1.369 30 A HN 0.761 nan 8.150 nan 0.000 0.446 31 c N 0.780 119.277 118.600 -0.173 0.000 2.417 31 c HA 0.567 5.137 4.570 -0.000 0.000 0.324 31 c C 0.285 174.335 174.090 -0.067 0.000 1.240 31 c CA -0.736 55.489 56.329 -0.173 0.000 1.632 31 c CB 0.858 43.208 42.510 -0.267 0.000 2.241 31 c HN 0.770 nan 8.230 nan 0.000 0.499 32 N N 1.967 120.646 118.700 -0.035 0.000 3.234 32 N HA 0.187 4.927 4.740 -0.000 0.000 0.272 32 N C -0.257 175.263 175.510 0.016 0.000 1.254 32 N CA -0.160 52.890 53.050 -0.000 0.000 1.087 32 N CB 0.182 38.674 38.487 0.009 0.000 1.356 32 N HN 0.743 nan 8.380 nan 0.000 0.511 33 c N 1.162 119.777 118.600 0.026 0.000 2.597 33 c HA 0.027 4.597 4.570 -0.000 0.000 0.412 33 c C 1.599 175.753 174.090 0.106 0.000 1.348 33 c CA -1.084 55.288 56.329 0.071 0.000 1.769 33 c CB -0.808 41.766 42.510 0.107 0.000 2.641 33 c HN 0.441 nan 8.230 nan 0.000 0.612 34 V N 3.614 123.613 119.914 0.142 0.000 2.999 34 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 34 V C 0.375 176.582 176.094 0.188 0.000 1.084 34 V CA -0.393 61.999 62.300 0.153 0.000 1.155 34 V CB 0.228 32.155 31.823 0.174 0.000 0.975 34 V HN 0.634 nan 8.190 nan 0.000 0.490 35 V N 5.224 125.224 119.914 0.143 0.000 2.617 35 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 35 V C 1.688 177.873 176.094 0.152 0.000 1.040 35 V CA 1.257 63.651 62.300 0.157 0.000 1.149 35 V CB -0.508 31.418 31.823 0.172 0.000 0.914 35 V HN 1.797 nan 8.190 nan 0.000 0.487 36 G N 3.744 112.639 108.800 0.159 0.000 2.253 36 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 36 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 36 G C -0.285 174.403 174.900 -0.354 0.000 0.997 36 G CA -0.270 44.841 45.100 0.017 0.000 0.640 36 G HN 0.623 nan 8.290 nan 0.000 0.496 37 Y N 1.153 121.520 120.300 0.112 0.000 2.393 37 Y HA 0.723 5.273 4.550 -0.000 0.000 0.341 37 Y C 0.750 176.709 175.900 0.097 0.000 0.988 37 Y CA -0.798 57.340 58.100 0.063 0.000 1.078 37 Y CB 1.494 39.941 38.460 -0.021 0.000 1.203 37 Y HN 0.424 nan 8.280 nan 0.000 0.453 38 I N -0.283 120.439 120.570 0.252 0.000 3.067 38 I HA 1.079 5.249 4.170 -0.000 0.000 0.312 38 I C 0.140 176.379 176.117 0.203 0.000 1.073 38 I CA -1.136 60.286 61.300 0.203 0.000 1.016 38 I CB 2.314 40.426 38.000 0.188 0.000 1.227 38 I HN 0.708 nan 8.210 nan 0.000 0.456 39 G N 1.929 110.826 108.800 0.161 0.000 2.674 39 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 39 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 39 G C -0.155 174.782 174.900 0.062 0.000 1.195 39 G CA -0.171 45.013 45.100 0.139 0.000 0.776 39 G HN 0.893 nan 8.290 nan 0.000 0.654 40 E N 0.046 120.281 120.200 0.058 0.000 2.233 40 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 40 E C 2.118 178.675 176.600 -0.071 0.000 1.004 40 E CA 1.426 57.841 56.400 0.025 0.000 0.819 40 E CB 0.030 29.783 29.700 0.089 0.000 0.738 40 E HN 0.494 nan 8.360 nan 0.000 0.478 41 R N -1.063 119.403 120.500 -0.056 0.000 2.543 41 R HA 0.184 4.524 4.340 -0.000 0.000 0.323 41 R C 0.002 176.253 176.300 -0.082 0.000 1.002 41 R CA 0.097 56.125 56.100 -0.120 0.000 1.106 41 R CB 0.431 30.731 30.300 -0.001 0.000 1.280 41 R HN 0.112 nan 8.270 nan 0.000 0.549 42 c N 2.407 120.991 118.600 -0.026 0.000 4.454 42 c HA -0.130 4.440 4.570 -0.000 0.000 0.298 42 c C 2.196 176.335 174.090 0.081 0.000 1.384 42 c CA 0.703 57.072 56.329 0.067 0.000 2.002 42 c CB -2.246 40.309 42.510 0.075 0.000 1.249 42 c HN 0.600 nan 8.230 nan 0.000 0.783 43 Q N -0.097 119.644 119.800 -0.098 0.000 2.083 43 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 43 Q C 0.505 176.399 176.000 -0.177 0.000 0.969 43 Q CA 1.662 57.321 55.803 -0.240 0.000 0.838 43 Q CB -0.158 28.232 28.738 -0.580 0.000 0.900 43 Q HN 0.833 nan 8.270 nan 0.000 0.436 44 Y N 1.271 121.701 120.300 0.217 0.000 2.323 44 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 44 Y C 0.570 176.620 175.900 0.251 0.000 1.092 44 Y CA -1.396 56.823 58.100 0.199 0.000 1.150 44 Y CB 0.909 39.438 38.460 0.115 0.000 1.200 44 Y HN -0.063 nan 8.280 nan 0.000 0.472 45 R N 1.589 122.299 120.500 0.350 0.000 2.539 45 R HA 0.064 4.404 4.340 -0.000 0.000 0.275 45 R C -0.156 176.181 176.300 0.061 0.000 1.077 45 R CA -0.307 55.833 56.100 0.068 0.000 1.097 45 R CB 0.343 30.678 30.300 0.058 0.000 1.018 45 R HN 0.643 nan 8.270 nan 0.000 0.483 46 D N 4.984 125.380 120.400 -0.006 0.000 2.977 46 D HA -0.001 4.639 4.640 -0.000 0.000 0.241 46 D C 1.007 177.328 176.300 0.036 0.000 1.206 46 D CA 0.135 54.179 54.000 0.075 0.000 0.902 46 D CB -0.213 40.724 40.800 0.228 0.000 1.131 46 D HN 0.604 nan 8.370 nan 0.000 0.447 47 L N 0.597 121.827 121.223 0.012 0.000 2.166 47 L HA -0.309 4.031 4.340 -0.000 0.000 0.228 47 L C 1.995 178.824 176.870 -0.067 0.000 1.101 47 L CA 1.927 56.763 54.840 -0.006 0.000 0.821 47 L CB -0.824 41.217 42.059 -0.031 0.000 0.908 47 L HN 0.339 nan 8.230 nan 0.000 0.447 48 K N -1.494 118.760 120.400 -0.244 0.000 3.025 48 K HA -0.040 4.280 4.320 -0.000 0.000 0.260 48 K C 0.378 176.611 176.600 -0.612 0.000 1.023 48 K CA 0.145 56.169 56.287 -0.438 0.000 1.194 48 K CB -0.189 31.948 32.500 -0.605 0.000 1.094 48 K HN 0.475 nan 8.250 nan 0.000 0.460 49 W N -0.428 120.840 121.300 -0.052 0.000 4.487 49 W HA 0.229 4.889 4.660 -0.000 0.000 0.171 49 W C -0.625 175.878 176.519 -0.027 0.000 3.469 49 W CA -0.898 56.350 57.345 -0.161 0.000 1.148 49 W CB 0.269 29.518 29.460 -0.352 0.000 2.112 49 W HN 0.172 nan 8.180 nan 0.000 0.355 50 W N 1.818 123.247 121.300 0.216 0.000 2.820 50 W HA 0.727 5.387 4.660 -0.000 0.000 0.350 50 W C -0.106 176.432 176.519 0.031 0.000 1.116 50 W CA -2.413 54.984 57.345 0.087 0.000 1.146 50 W CB -0.878 28.608 29.460 0.042 0.000 1.433 50 W HN 0.217 nan 8.180 nan 0.000 0.561 51 E N 0.000 120.345 120.200 0.241 0.000 0.000 51 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 51 E CA 0.000 56.452 56.400 0.086 0.000 0.000 51 E CB 0.000 29.686 29.700 -0.023 0.000 0.000 51 E HN 0.000 nan 8.360 nan 0.000 0.000