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 1ldr_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSVTcKSGDF ScGGRVNRcI PQFWRcDGQV DcDNGSDEQG c 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 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 2 S N 0.352 116.051 115.700 -0.001 0.000 3.749 2 S HA -0.146 4.325 4.470 0.001 0.000 0.348 2 S C -0.878 173.722 174.600 -0.000 0.000 1.045 2 S CA 0.279 58.479 58.200 0.000 0.000 1.051 2 S CB -0.025 63.176 63.200 0.002 0.000 0.898 2 S HN -0.090 8.219 8.310 -0.001 0.000 0.472 3 V N 0.136 120.048 119.914 -0.003 0.000 3.032 3 V HA -0.159 3.959 4.120 -0.004 0.000 0.307 3 V C -0.141 175.952 176.094 -0.002 0.000 1.097 3 V CA 0.906 63.204 62.300 -0.005 0.000 1.191 3 V CB 0.736 32.554 31.823 -0.009 0.000 0.964 3 V HN -0.201 7.986 8.190 -0.004 0.000 0.494 4 T N 2.214 116.767 114.554 -0.002 0.000 2.924 4 T HA 0.178 4.531 4.350 0.005 0.000 0.291 4 T C -0.657 174.042 174.700 -0.001 0.000 1.045 4 T CA -1.080 61.022 62.100 0.002 0.000 1.015 4 T CB 1.748 70.620 68.868 0.006 0.000 1.103 4 T HN 0.011 8.249 8.240 -0.004 0.000 0.496 5 c N 2.083 120.685 118.600 0.004 0.000 2.668 5 c HA 0.172 4.736 4.570 -0.009 0.000 0.301 5 c C -1.028 173.069 174.090 0.012 0.000 1.351 5 c CA -0.648 55.682 56.329 0.001 0.000 1.757 5 c CB -0.723 41.786 42.510 -0.002 0.000 2.179 5 c HN 0.463 8.699 8.230 0.012 0.000 0.586 6 K N -2.553 117.855 120.400 0.014 0.000 1.394 6 K HA -0.318 4.012 4.320 0.016 0.000 0.710 6 K C -1.461 175.156 176.600 0.030 0.000 1.860 6 K CA 1.025 57.323 56.287 0.018 0.000 1.178 6 K CB -0.129 32.380 32.500 0.014 0.000 2.111 6 K HN -0.453 7.728 8.250 0.011 0.076 0.526 7 S N 0.876 116.595 115.700 0.032 0.000 2.525 7 S HA 0.091 4.589 4.470 0.047 0.000 0.290 7 S C 0.818 175.449 174.600 0.051 0.000 1.152 7 S CA 0.187 58.412 58.200 0.041 0.000 1.072 7 S CB 0.362 63.582 63.200 0.034 0.000 1.027 7 S HN 0.152 8.478 8.310 0.026 0.000 0.500 8 G N 4.474 113.316 108.800 0.069 0.000 2.307 8 G HA2 -0.344 3.890 3.960 0.087 0.000 0.210 8 G HA3 -0.344 3.661 3.960 0.075 0.000 0.210 8 G C -1.450 173.522 174.900 0.120 0.000 1.005 8 G CA -0.065 45.087 45.100 0.086 0.000 0.634 8 G HN 0.578 8.912 8.290 0.072 0.000 0.496 9 D N 0.124 120.591 120.400 0.110 0.000 2.469 9 D HA 0.477 5.335 4.640 0.144 -0.132 0.278 9 D C -0.738 175.706 176.300 0.239 0.000 1.231 9 D CA 0.107 54.184 54.000 0.129 0.000 1.075 9 D CB 1.966 42.795 40.800 0.047 0.000 1.121 9 D HN -0.698 7.648 8.370 0.084 0.074 0.571 10 F N -2.635 117.335 119.950 0.034 0.000 3.127 10 F HA 0.198 4.741 4.527 0.028 0.000 0.356 10 F C -2.521 173.298 175.800 0.031 0.000 1.208 10 F CA -0.885 57.137 58.000 0.036 0.000 1.250 10 F CB 2.270 41.300 39.000 0.050 0.000 1.581 10 F HN -0.430 7.888 8.300 0.029 0.000 0.691 11 S N 5.570 121.213 115.700 -0.094 0.000 2.498 11 S HA 0.054 4.337 4.470 -0.312 0.000 0.281 11 S C 0.640 175.094 174.600 -0.244 0.000 1.265 11 S CA -0.108 57.965 58.200 -0.212 0.000 1.071 11 S CB 0.799 63.967 63.200 -0.053 0.000 0.894 11 S HN -0.109 8.247 8.310 0.076 0.000 0.491 12 c N 5.791 124.118 118.600 -0.455 0.000 2.359 12 c HA -0.262 4.302 4.570 -0.010 0.000 0.279 12 c C -0.626 173.516 174.090 0.086 0.000 1.191 12 c CA 1.951 58.187 56.329 -0.155 0.000 1.764 12 c CB -0.677 41.755 42.510 -0.130 0.000 2.026 12 c HN 0.835 8.756 8.230 -0.515 0.000 0.442 13 G N -2.058 106.754 108.800 0.020 0.000 2.160 13 G HA2 0.067 4.066 3.960 0.065 0.000 0.288 13 G HA3 0.067 4.059 3.960 0.053 0.000 0.288 13 G C -0.787 174.122 174.900 0.014 0.000 1.335 13 G CA -0.470 44.657 45.100 0.044 0.000 1.249 13 G HN -0.246 8.024 8.290 -0.032 0.000 0.614 14 G N 2.290 111.097 108.800 0.012 0.000 2.198 14 G HA2 -0.387 3.576 3.960 0.005 0.000 0.260 14 G HA3 -0.387 3.576 3.960 0.005 0.000 0.260 14 G C -0.008 174.884 174.900 -0.014 0.000 1.025 14 G CA 0.022 45.123 45.100 0.002 0.000 0.769 14 G HN 0.264 8.568 8.290 0.023 0.000 0.507 15 R N -3.804 116.678 120.500 -0.030 0.000 2.994 15 R HA -0.410 3.884 4.340 -0.076 0.000 0.267 15 R C -0.251 176.023 176.300 -0.043 0.000 0.914 15 R CA -0.206 55.864 56.100 -0.050 0.000 0.668 15 R CB -1.793 28.483 30.300 -0.040 0.000 1.524 15 R HN -0.044 8.178 8.270 -0.031 0.029 0.478 16 V N -0.548 119.338 119.914 -0.047 0.000 2.688 16 V HA -0.301 3.806 4.120 -0.020 0.000 0.256 16 V C -0.083 175.988 176.094 -0.037 0.000 1.084 16 V CA 2.132 64.413 62.300 -0.032 0.000 1.103 16 V CB 0.392 32.199 31.823 -0.026 0.000 0.688 16 V HN 0.401 8.555 8.190 -0.060 0.000 0.480 17 N N -6.960 111.708 118.700 -0.054 0.000 2.482 17 N HA -0.012 4.703 4.740 -0.042 0.000 0.323 17 N C -1.238 174.230 175.510 -0.069 0.000 0.737 17 N CA 0.466 53.484 53.050 -0.053 0.000 0.805 17 N CB 0.265 38.724 38.487 -0.047 0.000 2.448 17 N HN -0.319 7.979 8.380 -0.069 0.041 1.180 18 R N -2.313 118.130 120.500 -0.095 0.000 2.829 18 R HA 0.239 4.523 4.340 -0.092 0.000 0.267 18 R C -1.908 174.301 176.300 -0.152 0.000 1.051 18 R CA -1.070 54.962 56.100 -0.112 0.000 0.927 18 R CB 0.874 31.101 30.300 -0.122 0.000 1.292 18 R HN -0.605 7.603 8.270 -0.103 0.000 0.445 19 c N -1.571 116.935 118.600 -0.157 0.000 2.365 19 c HA 0.181 4.615 4.570 -0.227 0.000 0.374 19 c C -1.405 172.530 174.090 -0.258 0.000 1.318 19 c CA -1.300 54.912 56.329 -0.195 0.000 2.239 19 c CB 0.438 42.874 42.510 -0.124 0.000 2.144 19 c HN 0.057 8.206 8.230 -0.135 0.000 0.581 20 I N 1.405 121.794 120.570 -0.302 0.000 2.582 20 I HA 0.308 4.320 4.170 -0.263 0.000 0.292 20 I C -2.481 173.647 176.117 0.017 0.000 1.066 20 I CA -3.800 57.355 61.300 -0.242 0.000 1.053 20 I CB 2.707 40.393 38.000 -0.523 0.000 1.241 20 I HN -0.255 7.776 8.210 -0.298 0.000 0.421 21 P HA 0.174 4.668 4.420 0.124 0.000 0.274 21 P C 0.035 177.547 177.300 0.354 0.000 1.237 21 P CA -0.931 62.279 63.100 0.185 0.000 0.793 21 P CB 1.488 33.284 31.700 0.160 0.000 0.977 22 Q N 0.753 120.723 119.800 0.285 0.000 2.234 22 Q HA -0.349 4.108 4.340 0.243 0.028 0.206 22 Q C 2.591 178.754 176.000 0.273 0.000 0.980 22 Q CA 3.462 59.415 55.803 0.249 0.000 0.869 22 Q CB -0.396 28.443 28.738 0.169 0.000 0.912 22 Q HN 0.080 8.483 8.270 0.221 0.000 0.436 23 F N -1.012 119.078 119.950 0.234 0.000 2.186 23 F HA -0.206 4.401 4.527 0.133 0.000 0.299 23 F C 0.717 176.684 175.800 0.277 0.000 1.090 23 F CA 2.529 60.667 58.000 0.230 0.000 1.307 23 F CB 0.009 39.173 39.000 0.273 0.000 1.019 23 F HN 0.144 8.713 8.300 0.502 0.032 0.489 24 W N -4.301 117.169 121.300 0.283 0.000 3.180 24 W HA -0.074 4.689 4.660 0.172 0.000 0.254 24 W C -0.699 175.958 176.519 0.230 0.000 1.318 24 W CA 0.429 57.916 57.345 0.236 0.000 1.608 24 W CB -0.145 29.478 29.460 0.272 0.000 1.124 24 W HN -0.751 7.863 8.180 0.883 0.096 0.694 25 R N -2.463 118.224 120.500 0.312 0.000 2.539 25 R HA -0.117 3.942 4.340 -0.468 0.000 0.275 25 R C 0.830 176.993 176.300 -0.229 0.000 1.077 25 R CA 0.447 56.449 56.100 -0.163 0.000 1.097 25 R CB 0.294 30.445 30.300 -0.249 0.000 1.018 25 R HN -0.764 7.499 8.270 0.318 0.197 0.483 26 c N 3.034 121.431 118.600 -0.337 0.000 5.886 26 c HA -0.305 4.131 4.570 -0.223 0.000 0.328 26 c C -0.158 173.840 174.090 -0.153 0.000 2.431 26 c CA 3.079 59.275 56.329 -0.222 0.000 2.195 26 c CB -1.765 40.627 42.510 -0.197 0.000 3.234 26 c HN 1.045 8.940 8.230 -0.558 0.000 0.262 27 D N 1.351 121.662 120.400 -0.148 0.000 2.454 27 D HA -0.018 4.553 4.640 -0.115 0.000 0.247 27 D C 0.894 177.170 176.300 -0.041 0.000 1.143 27 D CA 1.737 55.657 54.000 -0.134 0.000 0.972 27 D CB 1.148 41.808 40.800 -0.233 0.000 1.070 27 D HN -0.143 8.043 8.370 -0.173 0.080 0.433 28 G N -2.467 106.328 108.800 -0.008 0.000 2.253 28 G HA2 -0.369 3.953 3.960 0.557 0.000 0.251 28 G HA3 -0.369 3.917 3.960 0.340 -0.122 0.251 28 G C -0.445 174.483 174.900 0.047 0.000 0.998 28 G CA 0.320 45.572 45.100 0.253 0.000 0.621 28 G HN 0.138 8.360 8.290 -0.112 0.000 0.524 29 Q N -3.116 116.569 119.800 -0.191 0.000 1.959 29 Q HA -0.392 3.843 4.340 -0.175 0.000 0.375 29 Q C -1.618 174.403 176.000 0.035 0.000 0.685 29 Q CA 2.467 58.150 55.803 -0.201 0.000 0.942 29 Q CB -0.740 27.667 28.738 -0.553 0.000 2.698 29 Q HN 0.103 8.166 8.270 -0.182 0.098 0.782 30 V N -1.023 118.996 119.914 0.174 0.000 2.886 30 V HA 0.191 4.534 4.120 0.164 -0.124 0.368 30 V C -0.212 176.040 176.094 0.263 0.000 1.313 30 V CA -1.116 61.297 62.300 0.187 0.000 1.491 30 V CB 0.172 32.062 31.823 0.112 0.000 1.345 30 V HN -0.035 8.316 8.190 0.268 0.000 0.646 31 D N 2.686 123.325 120.400 0.398 0.000 2.371 31 D HA -0.098 4.651 4.640 0.182 0.000 0.221 31 D C -0.326 176.031 176.300 0.094 0.000 0.986 31 D CA 2.321 56.464 54.000 0.238 0.000 0.899 31 D CB 0.358 41.267 40.800 0.182 0.000 0.902 31 D HN -0.188 8.617 8.370 0.500 -0.135 0.530 32 c N -3.185 115.483 118.600 0.114 0.000 2.673 32 c HA 0.002 4.582 4.570 0.017 0.000 0.264 32 c C -0.646 173.473 174.090 0.050 0.000 1.304 32 c CA -0.191 56.173 56.329 0.059 0.000 1.727 32 c CB -0.334 42.226 42.510 0.083 0.000 1.932 32 c HN -0.270 7.992 8.230 0.165 0.067 0.563 33 D N -1.163 119.276 120.400 0.065 0.000 4.543 33 D HA -0.354 4.319 4.640 0.055 0.000 0.195 33 D C -0.438 175.887 176.300 0.042 0.000 0.625 33 D CA 3.113 57.142 54.000 0.048 0.000 1.383 33 D CB -1.199 39.620 40.800 0.031 0.000 0.867 33 D HN -0.137 8.129 8.370 0.091 0.159 0.458 34 N N 1.283 120.002 118.700 0.032 0.000 2.453 34 N HA 0.060 4.818 4.740 0.030 0.000 0.270 34 N C -0.891 174.638 175.510 0.031 0.000 1.195 34 N CA 0.107 53.175 53.050 0.028 0.000 0.902 34 N CB 0.483 38.983 38.487 0.020 0.000 1.186 34 N HN 0.002 8.397 8.380 0.026 0.000 0.510 35 G N 0.321 109.146 108.800 0.042 0.000 3.247 35 G HA2 0.369 4.352 3.960 0.039 0.000 0.163 35 G HA3 0.369 4.358 3.960 0.049 0.000 0.163 35 G C -1.578 173.360 174.900 0.063 0.000 1.206 35 G CA -0.991 44.137 45.100 0.048 0.000 0.918 35 G HN -0.194 7.963 8.290 0.048 0.162 0.625 36 S N -0.440 115.313 115.700 0.089 0.000 2.787 36 S HA 0.199 4.721 4.470 0.086 0.000 0.140 36 S C -0.608 174.089 174.600 0.161 0.000 1.240 36 S CA -0.490 57.769 58.200 0.099 0.000 1.163 36 S CB 1.216 64.459 63.200 0.071 0.000 1.652 36 S HN -0.440 7.929 8.310 0.098 0.000 0.443 37 D N 0.569 121.105 120.400 0.226 0.000 2.190 37 D HA -0.347 4.717 4.640 0.706 0.000 0.200 37 D C 0.773 177.205 176.300 0.220 0.000 0.992 37 D CA 2.186 56.453 54.000 0.446 0.000 0.854 37 D CB -0.313 40.786 40.800 0.499 0.000 0.936 37 D HN 0.237 8.719 8.370 0.188 0.000 0.462 38 E N -2.226 118.036 120.200 0.103 0.000 2.201 38 E HA 0.066 4.385 4.350 -0.050 0.000 0.272 38 E C -0.819 175.783 176.600 0.004 0.000 1.228 38 E CA -1.229 55.175 56.400 0.006 0.000 1.305 38 E CB -2.128 27.568 29.700 -0.006 0.000 1.381 38 E HN -0.002 8.401 8.360 0.113 0.024 0.475 39 Q N 3.214 123.018 119.800 0.007 0.000 3.035 39 Q HA 0.005 4.352 4.340 0.011 0.000 0.354 39 Q C -0.603 175.386 176.000 -0.019 0.000 1.247 39 Q CA -0.953 54.856 55.803 0.010 0.000 1.068 39 Q CB -0.989 27.773 28.738 0.041 0.000 1.424 39 Q HN -0.392 7.829 8.270 0.006 0.052 0.486 40 G N 0.294 109.073 108.800 -0.035 0.000 3.391 40 G HA2 -0.248 3.688 3.960 -0.040 0.000 0.683 40 G HA3 -0.248 3.691 3.960 -0.034 0.000 0.683 40 G C -1.345 173.511 174.900 -0.073 0.000 1.071 40 G CA -0.369 44.705 45.100 -0.044 0.000 0.904 40 G HN -0.452 7.761 8.290 -0.033 0.057 0.452 41 c N 0.000 118.552 118.600 -0.080 0.000 0.000 41 c HA 0.000 4.488 4.570 -0.137 0.000 0.000 41 c CA 0.000 56.267 56.329 -0.104 0.000 0.000 41 c CB 0.000 42.446 42.510 -0.107 0.000 0.000 41 c HN 0.000 8.190 8.230 -0.066 0.000 0.000