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 1ocr_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.573 177.584 -0.018 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 7 P HA 0.503 nan 4.420 nan 0.000 0.276 7 P C -1.056 176.205 177.300 -0.065 0.000 1.235 7 P CA 0.142 63.211 63.100 -0.052 0.000 0.772 7 P CB 1.023 32.678 31.700 -0.076 0.000 0.871 8 D N 1.067 121.432 120.400 -0.059 0.000 2.437 8 D HA 0.036 4.676 4.640 0.000 0.000 0.259 8 D C 0.935 177.159 176.300 -0.127 0.000 1.118 8 D CA -0.892 53.069 54.000 -0.066 0.000 1.017 8 D CB 0.241 41.014 40.800 -0.045 0.000 1.120 8 D HN 0.229 nan 8.370 nan 0.000 0.541 9 F N 0.603 120.378 119.950 -0.292 0.000 2.085 9 F HA -0.329 4.198 4.527 -0.000 0.000 0.299 9 F C 2.061 177.705 175.800 -0.260 0.000 1.096 9 F CA 2.033 59.880 58.000 -0.255 0.000 1.227 9 F CB -0.245 38.624 39.000 -0.218 0.000 0.983 9 F HN 0.363 nan 8.300 nan 0.000 0.482 10 H N -0.398 118.874 119.070 0.337 0.000 2.389 10 H HA -0.114 4.442 4.556 0.000 0.000 0.299 10 H C 1.994 177.329 175.328 0.012 0.000 1.081 10 H CA 1.468 57.641 56.048 0.209 0.000 1.345 10 H CB -0.868 28.999 29.762 0.174 0.000 1.393 10 H HN 0.343 nan 8.280 nan 0.000 0.520 11 D N 1.071 121.483 120.400 0.021 0.000 2.144 11 D HA -0.087 4.553 4.640 0.000 0.000 0.199 11 D C 2.006 178.206 176.300 -0.166 0.000 0.984 11 D CA 0.920 54.891 54.000 -0.048 0.000 0.834 11 D CB 0.198 40.962 40.800 -0.060 0.000 0.955 11 D HN 0.421 nan 8.370 nan 0.000 0.465 12 K N -0.088 120.092 120.400 -0.367 0.000 1.991 12 K HA -0.076 4.244 4.320 0.000 0.000 0.208 12 K C 2.100 178.351 176.600 -0.581 0.000 1.038 12 K CA 0.923 56.828 56.287 -0.636 0.000 0.943 12 K CB -0.277 31.493 32.500 -1.216 0.000 0.736 12 K HN 0.177 nan 8.250 nan 0.000 0.440 13 Y N 0.676 120.771 120.300 -0.341 0.000 2.517 13 Y HA 0.161 4.711 4.550 -0.000 0.000 0.281 13 Y C 2.270 178.105 175.900 -0.107 0.000 1.125 13 Y CA 0.086 57.997 58.100 -0.316 0.000 1.283 13 Y CB -1.046 37.018 38.460 -0.660 0.000 1.042 13 Y HN 0.186 nan 8.280 nan 0.000 0.547 14 G N 1.373 110.230 108.800 0.095 0.000 2.624 14 G HA2 -0.377 3.583 3.960 0.000 0.000 0.221 14 G HA3 -0.377 3.583 3.960 0.000 0.000 0.221 14 G C 1.728 176.697 174.900 0.114 0.000 1.169 14 G CA 1.627 46.833 45.100 0.177 0.000 0.771 14 G HN 0.372 nan 8.290 nan 0.000 0.598 15 N N 1.096 119.834 118.700 0.064 0.000 2.223 15 N HA -0.078 4.662 4.740 0.000 0.000 0.185 15 N C 2.550 178.093 175.510 0.056 0.000 1.016 15 N CA 1.173 54.253 53.050 0.050 0.000 0.863 15 N CB -0.243 38.260 38.487 0.026 0.000 0.983 15 N HN 0.386 nan 8.380 nan 0.000 0.429 16 A N 1.127 123.986 122.820 0.064 0.000 1.855 16 A HA -0.051 4.269 4.320 0.000 0.000 0.215 16 A C 2.565 180.192 177.584 0.071 0.000 1.191 16 A CA 1.061 53.135 52.037 0.062 0.000 0.613 16 A CB -0.903 18.137 19.000 0.067 0.000 0.829 16 A HN 0.052 nan 8.150 nan 0.000 0.442 17 V N 0.043 120.017 119.914 0.100 0.000 2.250 17 V HA -0.301 3.819 4.120 0.000 0.000 0.250 17 V C 2.523 178.676 176.094 0.099 0.000 1.060 17 V CA 2.265 64.634 62.300 0.114 0.000 1.030 17 V CB -0.964 30.972 31.823 0.189 0.000 0.643 17 V HN 0.599 nan 8.190 nan 0.000 0.445 18 L N 0.573 121.853 121.223 0.095 0.000 1.978 18 L HA -0.214 4.126 4.340 0.000 0.000 0.218 18 L C 2.415 179.327 176.870 0.069 0.000 1.075 18 L CA 2.762 57.648 54.840 0.076 0.000 0.767 18 L CB -1.118 40.979 42.059 0.063 0.000 0.890 18 L HN 0.263 nan 8.230 nan 0.000 0.434 19 A N -1.128 121.730 122.820 0.062 0.000 1.855 19 A HA -0.181 4.139 4.320 0.000 0.000 0.215 19 A C 2.414 180.042 177.584 0.073 0.000 1.191 19 A CA 2.277 54.349 52.037 0.059 0.000 0.613 19 A CB -1.249 17.780 19.000 0.047 0.000 0.829 19 A HN 0.668 nan 8.150 nan 0.000 0.442 20 S N -0.133 115.609 115.700 0.069 0.000 2.370 20 S HA -0.051 4.419 4.470 0.000 0.000 0.226 20 S C 2.042 176.716 174.600 0.122 0.000 1.033 20 S CA 1.454 59.700 58.200 0.077 0.000 1.011 20 S CB -1.303 61.921 63.200 0.040 0.000 0.852 20 S HN 0.730 nan 8.310 nan 0.000 0.457 21 G N 1.766 110.637 108.800 0.117 0.000 2.421 21 G HA2 0.054 4.014 3.960 0.000 0.000 0.216 21 G HA3 0.054 4.014 3.960 0.000 0.000 0.216 21 G C 1.719 176.736 174.900 0.195 0.000 1.171 21 G CA 0.944 46.147 45.100 0.172 0.000 0.775 21 G HN 0.786 nan 8.290 nan 0.000 0.543 22 A N 0.148 123.043 122.820 0.125 0.000 1.908 22 A HA -0.048 4.272 4.320 0.000 0.000 0.218 22 A C 2.526 180.172 177.584 0.103 0.000 1.181 22 A CA 2.559 54.653 52.037 0.093 0.000 0.627 22 A CB -0.967 18.069 19.000 0.061 0.000 0.818 22 A HN 0.320 nan 8.150 nan 0.000 0.445 23 T N -0.873 113.755 114.554 0.123 0.000 2.701 23 T HA -0.107 4.243 4.350 0.000 0.000 0.263 23 T C 1.622 176.422 174.700 0.168 0.000 1.040 23 T CA 1.515 63.687 62.100 0.121 0.000 1.147 23 T CB -0.432 68.503 68.868 0.112 0.000 0.865 23 T HN 0.501 nan 8.240 nan 0.000 0.426 24 F N 1.493 121.478 119.950 0.058 0.000 2.091 24 F HA -0.218 4.309 4.527 0.000 0.000 0.299 24 F C 2.644 178.512 175.800 0.114 0.000 1.103 24 F CA 1.028 59.070 58.000 0.069 0.000 1.228 24 F CB -1.096 37.939 39.000 0.060 0.000 0.984 24 F HN 0.263 nan 8.300 nan 0.000 0.477 25 C N 0.033 119.333 119.300 -0.000 0.000 2.388 25 C HA -0.193 4.267 4.460 0.000 0.000 0.277 25 C C 2.791 177.804 174.990 0.037 0.000 1.210 25 C CA 1.823 60.817 59.018 -0.039 0.000 1.743 25 C CB -1.366 26.403 27.740 0.048 0.000 2.047 25 C HN 0.423 nan 8.230 nan 0.000 0.458 26 V N 1.829 121.768 119.914 0.041 0.000 2.324 26 V HA -0.211 3.909 4.120 0.000 0.000 0.250 26 V C 2.827 178.973 176.094 0.086 0.000 1.060 26 V CA 2.414 64.754 62.300 0.067 0.000 1.042 26 V CB -1.522 30.326 31.823 0.043 0.000 0.650 26 V HN 0.755 nan 8.190 nan 0.000 0.450 27 A N 0.189 123.030 122.820 0.035 0.000 1.841 27 A HA -0.141 4.179 4.320 0.000 0.000 0.214 27 A C 2.361 179.956 177.584 0.018 0.000 1.195 27 A CA 2.077 54.134 52.037 0.033 0.000 0.611 27 A CB -0.844 18.169 19.000 0.023 0.000 0.835 27 A HN 0.347 nan 8.150 nan 0.000 0.443 28 V N -2.226 117.610 119.914 -0.130 0.000 2.380 28 V HA -0.313 3.807 4.120 0.000 0.000 0.251 28 V C 2.265 178.303 176.094 -0.094 0.000 1.063 28 V CA 1.925 64.123 62.300 -0.170 0.000 1.055 28 V CB -1.277 30.297 31.823 -0.416 0.000 0.657 28 V HN 0.727 nan 8.190 nan 0.000 0.455 29 W N -0.138 121.124 121.300 -0.062 0.000 2.379 29 W HA -0.076 4.584 4.660 -0.000 0.000 0.307 29 W C 2.544 179.091 176.519 0.048 0.000 1.200 29 W CA 1.572 58.918 57.345 0.001 0.000 1.297 29 W CB -0.841 28.603 29.460 -0.026 0.000 1.140 29 W HN -0.040 nan 8.180 nan 0.000 0.507 30 V N -0.334 119.716 119.914 0.228 0.000 2.343 30 V HA -0.350 3.770 4.120 0.000 0.000 0.247 30 V C 1.842 178.016 176.094 0.134 0.000 1.051 30 V CA 2.115 64.505 62.300 0.151 0.000 1.036 30 V CB -1.176 30.716 31.823 0.115 0.000 0.654 30 V HN 0.263 nan 8.190 nan 0.000 0.451 31 Y N -0.016 120.292 120.300 0.013 0.000 2.089 31 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 31 Y C 2.628 178.523 175.900 -0.009 0.000 1.139 31 Y CA 2.454 60.552 58.100 -0.004 0.000 1.123 31 Y CB -0.290 38.152 38.460 -0.029 0.000 0.980 31 Y HN 0.138 nan 8.280 nan 0.000 0.493 32 M N 0.093 119.731 119.600 0.064 0.000 2.106 32 M HA -0.247 4.233 4.480 0.000 0.000 0.259 32 M C 2.065 178.350 176.300 -0.026 0.000 1.068 32 M CA 2.291 57.546 55.300 -0.074 0.000 1.100 32 M CB -0.512 31.971 32.600 -0.196 0.000 1.351 32 M HN 0.480 nan 8.290 nan 0.000 0.404 33 A N -0.798 122.090 122.820 0.113 0.000 2.119 33 A HA -0.081 4.239 4.320 0.000 0.000 0.217 33 A C 1.860 179.637 177.584 0.321 0.000 1.153 33 A CA 1.854 54.114 52.037 0.372 0.000 0.692 33 A CB -0.629 18.540 19.000 0.282 0.000 0.799 33 A HN 0.738 nan 8.150 nan 0.000 0.458 34 T N -6.102 108.497 114.554 0.075 0.000 2.980 34 T HA 0.081 4.431 4.350 0.000 0.000 0.252 34 T C 1.568 176.211 174.700 -0.096 0.000 0.962 34 T CA 0.198 62.319 62.100 0.034 0.000 0.932 34 T CB -0.070 68.805 68.868 0.011 0.000 1.188 34 T HN 0.158 nan 8.240 nan 0.000 0.500 35 Q N 1.443 121.058 119.800 -0.308 0.000 2.269 35 Q HA 0.328 4.668 4.340 0.000 0.000 0.201 35 Q C 1.377 177.159 176.000 -0.364 0.000 0.946 35 Q CA 0.415 55.952 55.803 -0.444 0.000 0.877 35 Q CB 0.073 28.232 28.738 -0.966 0.000 0.963 35 Q HN 0.783 nan 8.270 nan 0.000 0.472 36 I N -3.351 117.018 120.570 -0.335 0.000 3.078 36 I HA 0.516 4.686 4.170 0.000 0.000 0.318 36 I C 0.927 176.964 176.117 -0.134 0.000 1.016 36 I CA -0.761 60.420 61.300 -0.199 0.000 1.130 36 I CB 0.770 38.669 38.000 -0.168 0.000 1.397 36 I HN -0.130 nan 8.210 nan 0.000 0.570 37 G N 3.470 112.203 108.800 -0.112 0.000 3.471 37 G HA2 0.322 4.282 3.960 0.000 0.000 0.254 37 G HA3 0.322 4.282 3.960 0.000 0.000 0.254 37 G C 0.232 175.043 174.900 -0.148 0.000 1.199 37 G CA -0.325 44.714 45.100 -0.102 0.000 1.683 37 G HN 0.461 nan 8.290 nan 0.000 0.625 38 I N 0.590 121.034 120.570 -0.211 0.000 2.556 38 I HA 0.072 4.242 4.170 0.000 0.000 0.284 38 I C 0.084 175.947 176.117 -0.424 0.000 1.114 38 I CA -0.108 60.947 61.300 -0.407 0.000 1.418 38 I CB 1.109 38.707 38.000 -0.670 0.000 1.394 38 I HN 0.017 nan 8.210 nan 0.000 0.552 39 E N 6.061 126.035 120.200 -0.376 0.000 2.046 39 E HA 0.081 4.431 4.350 0.000 0.000 0.279 39 E C -0.243 176.198 176.600 -0.265 0.000 0.989 39 E CA -0.149 56.119 56.400 -0.220 0.000 0.798 39 E CB 0.845 30.474 29.700 -0.119 0.000 1.086 39 E HN 0.479 nan 8.360 nan 0.000 0.399 40 W N 1.786 123.079 121.300 -0.013 0.000 2.863 40 W HA 0.014 4.674 4.660 0.000 0.000 0.258 40 W C 0.906 177.422 176.519 -0.005 0.000 1.298 40 W CA -0.323 57.019 57.345 -0.005 0.000 1.451 40 W CB 0.053 29.512 29.460 -0.002 0.000 1.107 40 W HN 0.548 nan 8.180 nan 0.000 0.641 41 N N 1.108 119.906 118.700 0.163 0.000 2.669 41 N HA -0.153 4.587 4.740 0.000 0.000 0.266 41 N C -2.045 173.527 175.510 0.103 0.000 1.024 41 N CA 0.463 53.571 53.050 0.098 0.000 0.766 41 N CB -0.510 38.005 38.487 0.047 0.000 0.898 41 N HN 0.037 nan 8.380 nan 0.000 0.548 42 P HA 0.103 nan 4.420 nan 0.000 0.275 42 P C -0.255 177.072 177.300 0.044 0.000 1.266 42 P CA -0.495 62.649 63.100 0.075 0.000 0.793 42 P CB 0.555 32.291 31.700 0.061 0.000 1.074 43 S N 1.130 116.848 115.700 0.029 0.000 2.544 43 S HA 0.058 4.528 4.470 0.000 0.000 0.290 43 S C -1.002 173.608 174.600 0.016 0.000 1.276 43 S CA -0.933 57.278 58.200 0.018 0.000 1.075 43 S CB -0.364 62.843 63.200 0.011 0.000 0.849 43 S HN 0.299 nan 8.310 nan 0.000 0.494 44 P HA -0.007 nan 4.420 nan 0.000 0.225 44 P C 0.798 178.104 177.300 0.011 0.000 1.156 44 P CA 0.240 63.347 63.100 0.013 0.000 0.787 44 P CB -0.298 31.408 31.700 0.010 0.000 0.802 45 V N 0.785 120.704 119.914 0.008 0.000 2.509 45 V HA 0.328 4.448 4.120 0.000 0.000 0.297 45 V C 1.376 177.474 176.094 0.006 0.000 1.014 45 V CA 1.217 63.521 62.300 0.007 0.000 1.127 45 V CB -0.730 31.096 31.823 0.005 0.000 0.925 45 V HN 0.565 nan 8.190 nan 0.000 0.480 46 G N 4.865 113.669 108.800 0.007 0.000 2.241 46 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 46 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 46 G C 1.115 176.019 174.900 0.007 0.000 0.998 46 G CA 0.903 46.007 45.100 0.006 0.000 0.621 46 G HN 1.152 nan 8.290 nan 0.000 0.519 47 R N -0.086 120.419 120.500 0.009 0.000 2.140 47 R HA 0.481 4.821 4.340 0.000 0.000 0.200 47 R C 0.562 176.870 176.300 0.013 0.000 1.069 47 R CA 0.826 56.932 56.100 0.011 0.000 1.088 47 R CB 0.239 30.546 30.300 0.012 0.000 1.012 47 R HN 0.303 nan 8.270 nan 0.000 0.500 48 V N 2.886 122.809 119.914 0.015 0.000 2.509 48 V HA 0.219 4.339 4.120 0.000 0.000 0.284 48 V C -0.299 175.806 176.094 0.019 0.000 1.047 48 V CA -0.453 61.857 62.300 0.017 0.000 0.952 48 V CB 1.640 33.474 31.823 0.018 0.000 0.988 48 V HN 0.460 nan 8.190 nan 0.000 0.469 49 T N 3.662 118.229 114.554 0.021 0.000 2.733 49 T HA 0.489 4.839 4.350 0.000 0.000 0.294 49 T C -2.372 172.346 174.700 0.031 0.000 0.956 49 T CA -1.643 60.471 62.100 0.023 0.000 0.987 49 T CB 0.729 69.609 68.868 0.020 0.000 0.920 49 T HN 0.463 nan 8.240 nan 0.000 0.470 50 P HA 0.179 nan 4.420 nan 0.000 0.261 50 P C -0.394 176.942 177.300 0.061 0.000 1.183 50 P CA -0.131 63.001 63.100 0.053 0.000 0.761 50 P CB 0.434 32.167 31.700 0.057 0.000 0.785 51 K N 2.614 123.060 120.400 0.078 0.000 2.292 51 K HA 0.170 4.490 4.320 0.000 0.000 0.257 51 K C -0.122 176.551 176.600 0.122 0.000 0.940 51 K CA -0.704 55.629 56.287 0.077 0.000 0.811 51 K CB 0.995 33.533 32.500 0.063 0.000 1.120 51 K HN 0.331 nan 8.250 nan 0.000 0.428 52 E N 3.936 124.184 120.200 0.080 0.000 2.608 52 E HA -0.147 4.203 4.350 0.000 0.000 0.259 52 E C 0.429 177.079 176.600 0.083 0.000 0.951 52 E CA 0.509 56.935 56.400 0.043 0.000 0.945 52 E CB 0.296 29.965 29.700 -0.052 0.000 0.916 52 E HN 0.682 nan 8.360 nan 0.000 0.477 53 W N 4.109 125.409 121.300 0.001 0.000 3.107 53 W HA 0.268 4.928 4.660 0.000 0.000 0.293 53 W C 0.599 177.118 176.519 0.001 0.000 1.239 53 W CA -0.426 56.920 57.345 0.001 0.000 1.653 53 W CB -0.047 29.413 29.460 0.001 0.000 1.068 53 W HN 0.596 nan 8.180 nan 0.000 0.615 54 R N 0.000 120.092 120.500 -0.681 0.000 2.786 54 R HA 0.000 4.340 4.340 0.000 0.000 0.208 54 R CA 0.000 55.744 56.100 -0.594 0.000 0.921 54 R CB 0.000 30.158 30.300 -0.236 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535