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 3h91_1_B DATA FIRST_RESID 9 DATA SEQUENCE EQVFAAECIL SKRLRKGKLE YLVKWRGWSS KHNSWEPEEN ILDPRLLLAF DATA SEQUENCE QK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.561 176.600 -0.065 0.000 1.382 9 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 9 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 10 Q N 2.165 121.904 119.800 -0.102 0.000 2.330 10 Q HA 0.218 4.560 4.340 0.003 0.000 0.279 10 Q C -0.486 175.288 176.000 -0.376 0.000 1.024 10 Q CA 0.264 55.895 55.803 -0.286 0.000 0.900 10 Q CB 0.793 29.300 28.738 -0.385 0.000 1.221 10 Q HN -0.162 nan 8.270 nan 0.000 0.396 11 V N 5.308 124.949 119.914 -0.456 0.000 2.483 11 V HA 0.496 4.618 4.120 0.003 0.000 0.295 11 V C -0.630 175.147 176.094 -0.527 0.000 1.035 11 V CA -0.393 61.734 62.300 -0.288 0.000 0.896 11 V CB 0.952 32.708 31.823 -0.111 0.000 0.986 11 V HN 0.630 nan 8.190 nan 0.000 0.447 12 F N 1.344 121.303 119.950 0.015 0.000 2.611 12 F HA 0.764 5.293 4.527 0.004 0.000 0.324 12 F C 0.457 176.396 175.800 0.232 0.000 1.061 12 F CA -0.987 57.053 58.000 0.065 0.000 0.954 12 F CB 1.634 40.545 39.000 -0.149 0.000 1.301 12 F HN 0.500 nan 8.300 nan 0.000 0.482 13 A N 1.337 124.415 122.820 0.430 0.000 2.347 13 A HA 0.673 4.995 4.320 0.003 0.000 0.287 13 A C -0.277 177.534 177.584 0.377 0.000 1.199 13 A CA -0.300 51.926 52.037 0.315 0.000 0.851 13 A CB -0.498 18.631 19.000 0.216 0.000 1.118 13 A HN 0.852 nan 8.150 nan 0.000 0.525 14 A N 2.419 125.369 122.820 0.216 0.000 2.328 14 A HA 0.514 4.835 4.320 0.003 0.000 0.284 14 A C 0.857 178.399 177.584 -0.070 0.000 1.160 14 A CA -0.227 51.769 52.037 -0.069 0.000 0.818 14 A CB 0.393 19.206 19.000 -0.311 0.000 1.087 14 A HN 0.912 nan 8.150 nan 0.000 0.504 15 E N 0.764 120.902 120.200 -0.103 0.000 2.072 15 E HA -0.002 4.350 4.350 0.003 0.000 0.190 15 E C 0.295 176.835 176.600 -0.101 0.000 0.982 15 E CA 1.810 58.172 56.400 -0.063 0.000 0.803 15 E CB -0.014 29.664 29.700 -0.036 0.000 0.755 15 E HN 1.036 nan 8.360 nan 0.000 0.453 16 C N -1.997 117.197 119.300 -0.178 0.000 3.224 16 C HA 0.508 4.970 4.460 0.003 0.000 0.348 16 C C -0.521 174.319 174.990 -0.250 0.000 1.242 16 C CA -1.643 57.281 59.018 -0.157 0.000 1.180 16 C CB -0.084 27.604 27.740 -0.087 0.000 1.458 16 C HN 0.122 nan 8.230 nan 0.000 0.485 17 I N 2.073 122.505 120.570 -0.230 0.000 2.365 17 I HA 0.282 4.454 4.170 0.003 0.000 0.291 17 I C 0.746 176.725 176.117 -0.231 0.000 1.004 17 I CA -0.404 60.677 61.300 -0.365 0.000 1.311 17 I CB 1.467 39.120 38.000 -0.578 0.000 1.401 17 I HN 0.696 nan 8.210 nan 0.000 0.491 18 L N 3.927 124.978 121.223 -0.286 0.000 2.357 18 L HA 0.237 4.579 4.340 0.003 0.000 0.211 18 L C 0.427 177.323 176.870 0.044 0.000 1.075 18 L CA 0.601 55.378 54.840 -0.105 0.000 0.830 18 L CB 0.092 42.042 42.059 -0.182 0.000 0.996 18 L HN 0.559 nan 8.230 nan 0.000 0.467 19 S N -1.090 114.519 115.700 -0.151 0.000 2.587 19 S HA 0.432 4.904 4.470 0.003 0.000 0.269 19 S C -1.448 173.197 174.600 0.076 0.000 1.154 19 S CA -0.978 57.298 58.200 0.127 0.000 0.824 19 S CB 2.394 65.692 63.200 0.164 0.000 1.118 19 S HN 0.168 nan 8.310 nan 0.000 0.462 20 K N 0.480 121.097 120.400 0.362 0.000 2.435 20 K HA 0.860 5.181 4.320 0.003 0.000 0.251 20 K C -0.804 175.912 176.600 0.193 0.000 0.954 20 K CA -1.087 55.333 56.287 0.222 0.000 0.820 20 K CB 2.085 34.672 32.500 0.145 0.000 1.292 20 K HN 0.806 nan 8.250 nan 0.000 0.436 21 R N 1.223 121.703 120.500 -0.033 0.000 2.781 21 R HA 0.493 4.835 4.340 0.003 0.000 0.269 21 R C -1.532 174.631 176.300 -0.229 0.000 1.025 21 R CA -1.118 54.855 56.100 -0.210 0.000 0.914 21 R CB 1.108 31.059 30.300 -0.580 0.000 1.236 21 R HN 0.553 nan 8.270 nan 0.000 0.465 22 L N 1.377 122.480 121.223 -0.200 0.000 2.307 22 L HA 0.595 4.936 4.340 0.003 0.000 0.284 22 L C -0.169 176.582 176.870 -0.199 0.000 1.023 22 L CA -0.832 53.905 54.840 -0.170 0.000 0.810 22 L CB 1.778 43.771 42.059 -0.110 0.000 1.231 22 L HN 0.598 nan 8.230 nan 0.000 0.423 23 R N 4.019 124.408 120.500 -0.185 0.000 2.439 23 R HA 0.269 4.611 4.340 0.003 0.000 0.310 23 R C -0.419 175.815 176.300 -0.110 0.000 0.955 23 R CA -0.603 55.394 56.100 -0.172 0.000 0.853 23 R CB 0.777 30.953 30.300 -0.208 0.000 1.171 23 R HN 0.433 nan 8.270 nan 0.000 0.449 24 K N 2.665 123.011 120.400 -0.090 0.000 3.035 24 K HA -0.222 4.100 4.320 0.003 0.000 0.262 24 K C 0.533 177.100 176.600 -0.054 0.000 1.024 24 K CA 1.197 57.447 56.287 -0.063 0.000 0.748 24 K CB -1.672 30.797 32.500 -0.052 0.000 1.247 24 K HN 1.182 nan 8.250 nan 0.000 0.482 25 G N -0.654 108.108 108.800 -0.063 0.000 2.179 25 G HA2 -0.358 3.603 3.960 0.003 0.000 0.260 25 G HA3 -0.358 3.603 3.960 0.003 0.000 0.260 25 G C -0.004 174.866 174.900 -0.051 0.000 0.977 25 G CA 0.912 45.982 45.100 -0.052 0.000 0.641 25 G HN 0.386 nan 8.290 nan 0.000 0.533 26 K N -0.153 120.210 120.400 -0.061 0.000 2.159 26 K HA 0.629 4.951 4.320 0.003 0.000 0.266 26 K C -0.150 176.399 176.600 -0.085 0.000 0.975 26 K CA -1.043 55.212 56.287 -0.053 0.000 0.865 26 K CB 2.142 34.620 32.500 -0.036 0.000 1.087 26 K HN 0.136 nan 8.250 nan 0.000 0.446 27 L N 2.589 123.763 121.223 -0.083 0.000 2.367 27 L HA 0.153 4.495 4.340 0.003 0.000 0.275 27 L C -0.653 176.101 176.870 -0.194 0.000 1.129 27 L CA 0.855 55.598 54.840 -0.161 0.000 0.839 27 L CB 0.268 42.248 42.059 -0.132 0.000 1.133 27 L HN 0.593 nan 8.230 nan 0.000 0.453 28 E N 3.757 123.794 120.200 -0.272 0.000 2.343 28 E HA 0.422 4.774 4.350 0.003 0.000 0.270 28 E C -1.769 174.729 176.600 -0.171 0.000 0.895 28 E CA -0.699 55.635 56.400 -0.111 0.000 0.767 28 E CB 1.993 31.731 29.700 0.063 0.000 1.248 28 E HN 0.473 nan 8.360 nan 0.000 0.440 29 Y N 0.688 121.117 120.300 0.215 0.000 2.425 29 Y HA 0.343 4.894 4.550 0.003 0.000 0.344 29 Y C -0.577 175.176 175.900 -0.245 0.000 0.969 29 Y CA -0.979 57.104 58.100 -0.028 0.000 1.052 29 Y CB 1.365 39.691 38.460 -0.223 0.000 1.215 29 Y HN 0.342 nan 8.280 nan 0.000 0.451 30 L N 4.287 125.158 121.223 -0.587 0.000 2.281 30 L HA 0.621 4.963 4.340 0.003 0.000 0.285 30 L C -1.022 175.457 176.870 -0.651 0.000 1.074 30 L CA -0.319 53.893 54.840 -1.046 0.000 0.817 30 L CB 0.520 41.594 42.059 -1.642 0.000 1.168 30 L HN 0.434 nan 8.230 nan 0.000 0.434 31 V N 4.853 124.392 119.914 -0.625 0.000 2.417 31 V HA 0.431 4.552 4.120 0.003 0.000 0.291 31 V C -0.157 175.466 176.094 -0.786 0.000 1.024 31 V CA -0.934 60.907 62.300 -0.765 0.000 0.861 31 V CB 1.516 32.663 31.823 -1.127 0.000 0.985 31 V HN 0.726 nan 8.190 nan 0.000 0.436 32 K N 4.307 124.351 120.400 -0.594 0.000 2.258 32 K HA 0.314 4.635 4.320 0.003 0.000 0.284 32 K C -1.314 175.028 176.600 -0.430 0.000 1.051 32 K CA -0.082 55.974 56.287 -0.385 0.000 0.923 32 K CB 0.447 32.831 32.500 -0.193 0.000 1.046 32 K HN 0.543 nan 8.250 nan 0.000 0.474 33 W N 4.517 125.794 121.300 -0.039 0.000 2.390 33 W HA 0.399 5.060 4.660 0.002 0.000 0.312 33 W C 0.459 177.044 176.519 0.110 0.000 1.123 33 W CA -0.956 56.378 57.345 -0.018 0.000 1.202 33 W CB 0.900 30.241 29.460 -0.198 0.000 1.251 33 W HN 0.437 nan 8.180 nan 0.000 0.511 34 R N 1.821 122.531 120.500 0.351 0.000 2.522 34 R HA 0.315 4.656 4.340 0.003 0.000 0.284 34 R C 1.234 177.751 176.300 0.362 0.000 1.032 34 R CA 1.513 57.779 56.100 0.277 0.000 1.049 34 R CB 0.036 30.460 30.300 0.207 0.000 0.956 34 R HN 0.917 nan 8.270 nan 0.000 0.422 35 G N 2.954 111.896 108.800 0.237 0.000 2.176 35 G HA2 -0.249 3.713 3.960 0.003 0.000 0.253 35 G HA3 -0.249 3.713 3.960 0.003 0.000 0.253 35 G C -0.891 173.991 174.900 -0.029 0.000 0.979 35 G CA 0.175 45.344 45.100 0.115 0.000 0.641 35 G HN 0.595 nan 8.290 nan 0.000 0.530 36 W N 1.172 122.506 121.300 0.057 0.000 2.819 36 W HA 0.696 5.357 4.660 0.001 0.000 0.337 36 W C 0.769 177.346 176.519 0.097 0.000 1.077 36 W CA -0.263 57.104 57.345 0.036 0.000 1.226 36 W CB 1.333 30.806 29.460 0.023 0.000 1.419 36 W HN 0.523 nan 8.180 nan 0.000 0.502 37 S N 0.276 116.167 115.700 0.319 0.000 2.596 37 S HA 0.071 4.543 4.470 0.003 0.000 0.260 37 S C 1.328 176.083 174.600 0.259 0.000 1.336 37 S CA 0.218 58.563 58.200 0.241 0.000 0.993 37 S CB 1.006 64.326 63.200 0.199 0.000 0.923 37 S HN 0.614 nan 8.310 nan 0.000 0.567 38 S N 0.794 116.578 115.700 0.140 0.000 2.442 38 S HA -0.129 4.343 4.470 0.003 0.000 0.236 38 S C 1.417 176.051 174.600 0.056 0.000 1.007 38 S CA 0.906 59.153 58.200 0.079 0.000 0.965 38 S CB -0.659 62.559 63.200 0.029 0.000 0.773 38 S HN 0.780 nan 8.310 nan 0.000 0.504 39 K N 0.474 120.907 120.400 0.056 0.000 2.281 39 K HA -0.074 4.248 4.320 0.003 0.000 0.203 39 K C 1.157 177.605 176.600 -0.253 0.000 1.046 39 K CA 1.249 57.481 56.287 -0.091 0.000 0.938 39 K CB -0.254 32.172 32.500 -0.123 0.000 0.737 39 K HN 0.635 nan 8.250 nan 0.000 0.458 40 H N 0.166 119.316 119.070 0.132 0.000 2.542 40 H HA 0.150 4.707 4.556 0.003 0.000 0.283 40 H C -0.168 175.231 175.328 0.119 0.000 1.059 40 H CA -0.360 55.760 56.048 0.120 0.000 1.162 40 H CB 0.167 30.066 29.762 0.227 0.000 1.539 40 H HN 0.082 nan 8.280 nan 0.000 0.543 41 N N 2.311 121.083 118.700 0.118 0.000 2.412 41 N HA -0.037 4.705 4.740 0.003 0.000 0.254 41 N C 0.284 175.782 175.510 -0.020 0.000 1.232 41 N CA 0.365 53.410 53.050 -0.008 0.000 0.880 41 N CB 0.846 39.240 38.487 -0.156 0.000 1.076 41 N HN 0.312 nan 8.380 nan 0.000 0.458 42 S N 0.043 115.740 115.700 -0.006 0.000 2.570 42 S HA 0.541 5.013 4.470 0.003 0.000 0.286 42 S C -1.196 173.342 174.600 -0.104 0.000 1.099 42 S CA -1.027 57.199 58.200 0.042 0.000 0.913 42 S CB 0.973 64.308 63.200 0.226 0.000 1.085 42 S HN 0.493 nan 8.310 nan 0.000 0.480 43 W N 1.616 122.937 121.300 0.035 0.000 2.335 43 W HA 0.507 5.168 4.660 0.001 0.000 0.306 43 W C 0.409 176.951 176.519 0.037 0.000 1.216 43 W CA -0.039 57.309 57.345 0.006 0.000 1.237 43 W CB 0.758 30.207 29.460 -0.020 0.000 1.243 43 W HN 0.536 nan 8.180 nan 0.000 0.493 44 E N 4.891 125.250 120.200 0.264 0.000 2.256 44 E HA 0.369 4.720 4.350 0.003 0.000 0.267 44 E C -2.323 174.398 176.600 0.202 0.000 0.892 44 E CA -2.274 54.254 56.400 0.213 0.000 0.775 44 E CB 1.442 31.261 29.700 0.199 0.000 1.207 44 E HN 0.057 nan 8.360 nan 0.000 0.420 45 P HA 0.019 nan 4.420 nan 0.000 0.272 45 P C 0.602 178.018 177.300 0.194 0.000 1.230 45 P CA 0.042 63.225 63.100 0.138 0.000 0.788 45 P CB 1.205 32.962 31.700 0.096 0.000 0.949 46 E N 1.463 121.801 120.200 0.229 0.000 2.130 46 E HA -0.240 4.111 4.350 0.003 0.000 0.196 46 E C 1.557 178.235 176.600 0.130 0.000 0.998 46 E CA 1.247 57.798 56.400 0.250 0.000 0.806 46 E CB 0.014 29.875 29.700 0.267 0.000 0.738 46 E HN 0.493 nan 8.360 nan 0.000 0.459 47 E N 0.162 120.425 120.200 0.106 0.000 2.338 47 E HA -0.187 4.164 4.350 0.003 0.000 0.197 47 E C 0.998 177.645 176.600 0.078 0.000 1.007 47 E CA 0.802 57.248 56.400 0.077 0.000 0.849 47 E CB -0.214 29.524 29.700 0.063 0.000 0.774 47 E HN 0.210 nan 8.360 nan 0.000 0.506 48 N N 0.506 119.267 118.700 0.102 0.000 2.412 48 N HA 0.075 4.817 4.740 0.003 0.000 0.184 48 N C -0.083 175.492 175.510 0.108 0.000 1.101 48 N CA 0.193 53.314 53.050 0.118 0.000 0.881 48 N CB 0.324 38.904 38.487 0.156 0.000 0.969 48 N HN 0.166 nan 8.380 nan 0.000 0.459 49 I N 2.023 122.631 120.570 0.063 0.000 2.269 49 I HA 0.111 4.282 4.170 0.003 0.000 0.293 49 I C 1.274 177.391 176.117 0.001 0.000 1.106 49 I CA -0.036 61.263 61.300 -0.001 0.000 1.248 49 I CB 0.052 37.991 38.000 -0.102 0.000 1.444 49 I HN -0.027 nan 8.210 nan 0.000 0.497 50 L N 2.913 124.151 121.223 0.024 0.000 2.168 50 L HA 0.100 4.441 4.340 0.003 0.000 0.203 50 L C 1.127 178.001 176.870 0.006 0.000 1.078 50 L CA 0.663 55.517 54.840 0.024 0.000 0.780 50 L CB -0.055 42.029 42.059 0.041 0.000 0.939 50 L HN 0.483 nan 8.230 nan 0.000 0.451 51 D N 1.408 121.809 120.400 0.001 0.000 2.343 51 D HA 0.059 4.701 4.640 0.003 0.000 0.255 51 D C -1.576 174.708 176.300 -0.027 0.000 1.187 51 D CA -1.685 52.310 54.000 -0.008 0.000 0.875 51 D CB 1.777 42.575 40.800 -0.003 0.000 1.136 51 D HN -0.026 nan 8.370 nan 0.000 0.469 52 P HA -0.084 nan 4.420 nan 0.000 0.225 52 P C 1.073 178.354 177.300 -0.031 0.000 1.148 52 P CA 0.579 63.663 63.100 -0.027 0.000 0.779 52 P CB 0.408 32.101 31.700 -0.013 0.000 0.780 53 R N -0.563 119.921 120.500 -0.026 0.000 2.148 53 R HA 0.019 4.360 4.340 0.003 0.000 0.227 53 R C 2.483 178.762 176.300 -0.034 0.000 1.103 53 R CA 0.695 56.781 56.100 -0.023 0.000 0.983 53 R CB -0.704 29.587 30.300 -0.016 0.000 0.874 53 R HN 0.247 nan 8.270 nan 0.000 0.451 54 L N 0.271 121.457 121.223 -0.062 0.000 2.017 54 L HA -0.197 4.145 4.340 0.003 0.000 0.208 54 L C 2.226 179.041 176.870 -0.092 0.000 1.073 54 L CA 1.361 56.143 54.840 -0.097 0.000 0.745 54 L CB -0.307 41.660 42.059 -0.154 0.000 0.894 54 L HN 0.198 nan 8.230 nan 0.000 0.432 55 L N -1.104 120.048 121.223 -0.119 0.000 2.179 55 L HA -0.165 4.176 4.340 0.003 0.000 0.208 55 L C 2.469 179.351 176.870 0.020 0.000 1.096 55 L CA 0.329 55.117 54.840 -0.087 0.000 0.779 55 L CB -0.255 41.700 42.059 -0.172 0.000 0.922 55 L HN 0.237 nan 8.230 nan 0.000 0.443 56 L N 0.423 121.644 121.223 -0.004 0.000 1.989 56 L HA -0.218 4.124 4.340 0.003 0.000 0.211 56 L C 2.666 179.544 176.870 0.013 0.000 1.071 56 L CA 2.154 56.997 54.840 0.004 0.000 0.749 56 L CB -0.556 41.500 42.059 -0.005 0.000 0.890 56 L HN 0.167 nan 8.230 nan 0.000 0.431 57 A N -1.204 121.629 122.820 0.021 0.000 1.902 57 A HA -0.262 4.059 4.320 0.003 0.000 0.217 57 A C 2.260 179.877 177.584 0.054 0.000 1.181 57 A CA 1.740 53.792 52.037 0.026 0.000 0.623 57 A CB -1.195 17.819 19.000 0.023 0.000 0.818 57 A HN 0.544 nan 8.150 nan 0.000 0.443 58 F N 0.799 120.710 119.950 -0.065 0.000 2.202 58 F HA -0.170 4.358 4.527 0.002 0.000 0.301 58 F C 2.151 177.942 175.800 -0.015 0.000 1.082 58 F CA 2.041 60.012 58.000 -0.047 0.000 1.313 58 F CB -0.247 38.706 39.000 -0.077 0.000 1.024 58 F HN 0.327 nan 8.300 nan 0.000 0.495 59 Q N -0.074 119.670 119.800 -0.093 0.000 2.444 59 Q HA -0.017 4.325 4.340 0.003 0.000 0.206 59 Q C 0.559 176.478 176.000 -0.135 0.000 0.948 59 Q CA 0.028 55.743 55.803 -0.147 0.000 0.946 59 Q CB 0.181 28.910 28.738 -0.015 0.000 1.027 59 Q HN 0.186 nan 8.270 nan 0.000 0.513 60 K N 0.000 120.328 120.400 -0.119 0.000 2.780 60 K HA 0.000 4.322 4.320 0.003 0.000 0.191 60 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 60 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543