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 1v55_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 0.000 177.580 177.584 -0.006 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 7 P HA 0.355 nan 4.420 nan 0.000 0.264 7 P C -0.708 176.571 177.300 -0.035 0.000 1.193 7 P CA 0.361 63.441 63.100 -0.034 0.000 0.763 7 P CB 0.732 32.390 31.700 -0.069 0.000 0.810 8 D N 1.543 121.934 120.400 -0.014 0.000 2.511 8 D HA 0.009 4.649 4.640 -0.000 0.000 0.276 8 D C 1.050 177.319 176.300 -0.052 0.000 1.220 8 D CA -0.765 53.233 54.000 -0.003 0.000 1.077 8 D CB -0.116 40.709 40.800 0.042 0.000 1.126 8 D HN 0.279 nan 8.370 nan 0.000 0.583 9 F N 0.204 120.022 119.950 -0.221 0.000 2.120 9 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 9 F C 2.286 177.972 175.800 -0.190 0.000 1.095 9 F CA 1.852 59.744 58.000 -0.180 0.000 1.249 9 F CB -0.091 38.740 39.000 -0.281 0.000 0.995 9 F HN 0.269 nan 8.300 nan 0.000 0.480 10 H N -0.152 119.101 119.070 0.305 0.000 2.387 10 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 10 H C 1.850 177.181 175.328 0.005 0.000 1.090 10 H CA 1.530 57.689 56.048 0.184 0.000 1.332 10 H CB -0.822 29.050 29.762 0.184 0.000 1.386 10 H HN 0.366 nan 8.280 nan 0.000 0.516 11 D N 1.228 121.643 120.400 0.025 0.000 2.117 11 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 11 D C 2.070 178.258 176.300 -0.185 0.000 0.982 11 D CA 0.884 54.853 54.000 -0.050 0.000 0.828 11 D CB 0.032 40.802 40.800 -0.050 0.000 0.967 11 D HN 0.376 nan 8.370 nan 0.000 0.464 12 K N -0.370 119.808 120.400 -0.371 0.000 2.031 12 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 12 K C 1.573 177.683 176.600 -0.816 0.000 1.049 12 K CA 1.043 56.907 56.287 -0.704 0.000 0.939 12 K CB -0.003 31.796 32.500 -1.168 0.000 0.717 12 K HN 0.227 nan 8.250 nan 0.000 0.438 13 Y N -0.964 119.112 120.300 -0.374 0.000 2.430 13 Y HA 0.258 4.808 4.550 -0.000 0.000 0.248 13 Y C 2.075 177.872 175.900 -0.172 0.000 1.108 13 Y CA -0.238 57.642 58.100 -0.368 0.000 1.264 13 Y CB -0.336 37.676 38.460 -0.746 0.000 1.172 13 Y HN 0.045 nan 8.280 nan 0.000 0.520 14 G N 1.457 110.286 108.800 0.048 0.000 2.574 14 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 14 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 14 G C 1.634 176.591 174.900 0.095 0.000 1.173 14 G CA 1.678 46.862 45.100 0.140 0.000 0.772 14 G HN 0.307 nan 8.290 nan 0.000 0.585 15 N N 1.274 120.004 118.700 0.049 0.000 2.104 15 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 15 N C 2.510 178.049 175.510 0.049 0.000 1.024 15 N CA 1.441 54.515 53.050 0.040 0.000 0.853 15 N CB -0.546 37.950 38.487 0.015 0.000 1.008 15 N HN 0.372 nan 8.380 nan 0.000 0.424 16 A N 0.974 123.826 122.820 0.054 0.000 1.873 16 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 16 A C 2.585 180.209 177.584 0.068 0.000 1.186 16 A CA 1.211 53.283 52.037 0.058 0.000 0.616 16 A CB -0.844 18.198 19.000 0.069 0.000 0.823 16 A HN 0.090 nan 8.150 nan 0.000 0.442 17 V N -0.196 119.772 119.914 0.090 0.000 2.332 17 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 17 V C 2.520 178.674 176.094 0.100 0.000 1.055 17 V CA 2.094 64.459 62.300 0.107 0.000 1.038 17 V CB -0.788 31.140 31.823 0.174 0.000 0.651 17 V HN 0.591 nan 8.190 nan 0.000 0.450 18 L N 0.600 121.880 121.223 0.094 0.000 1.994 18 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 18 L C 2.459 179.373 176.870 0.073 0.000 1.071 18 L CA 2.450 57.339 54.840 0.080 0.000 0.745 18 L CB -1.038 41.061 42.059 0.067 0.000 0.892 18 L HN 0.220 nan 8.230 nan 0.000 0.431 19 A N -0.817 122.042 122.820 0.064 0.000 1.858 19 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 19 A C 2.446 180.074 177.584 0.074 0.000 1.190 19 A CA 2.454 54.527 52.037 0.060 0.000 0.617 19 A CB -1.254 17.775 19.000 0.048 0.000 0.827 19 A HN 0.655 nan 8.150 nan 0.000 0.443 20 S N -0.589 115.155 115.700 0.073 0.000 2.428 20 S HA 0.074 4.544 4.470 -0.000 0.000 0.230 20 S C 1.987 176.666 174.600 0.132 0.000 1.014 20 S CA 1.155 59.405 58.200 0.084 0.000 0.957 20 S CB -0.954 62.275 63.200 0.047 0.000 0.784 20 S HN 0.684 nan 8.310 nan 0.000 0.499 21 G N 1.724 110.599 108.800 0.124 0.000 2.404 21 G HA2 0.080 4.040 3.960 -0.000 0.000 0.215 21 G HA3 0.080 4.040 3.960 -0.000 0.000 0.215 21 G C 1.685 176.705 174.900 0.200 0.000 1.174 21 G CA 0.741 45.945 45.100 0.172 0.000 0.780 21 G HN 0.745 nan 8.290 nan 0.000 0.537 22 A N 0.075 122.976 122.820 0.134 0.000 1.933 22 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 22 A C 2.510 180.163 177.584 0.115 0.000 1.175 22 A CA 2.412 54.512 52.037 0.105 0.000 0.628 22 A CB -0.868 18.173 19.000 0.068 0.000 0.814 22 A HN 0.296 nan 8.150 nan 0.000 0.444 23 T N -0.909 113.723 114.554 0.131 0.000 2.777 23 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 23 T C 1.600 176.404 174.700 0.173 0.000 1.040 23 T CA 1.526 63.703 62.100 0.128 0.000 1.141 23 T CB -0.356 68.580 68.868 0.114 0.000 0.868 23 T HN 0.497 nan 8.240 nan 0.000 0.444 24 F N 1.218 121.208 119.950 0.067 0.000 2.102 24 F HA -0.113 4.414 4.527 0.000 0.000 0.298 24 F C 2.630 178.504 175.800 0.123 0.000 1.105 24 F CA 0.662 58.707 58.000 0.075 0.000 1.239 24 F CB -1.098 37.941 39.000 0.065 0.000 0.991 24 F HN 0.221 nan 8.300 nan 0.000 0.474 25 C N 0.040 119.371 119.300 0.051 0.000 2.388 25 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 25 C C 2.804 177.858 174.990 0.106 0.000 1.210 25 C CA 1.775 60.820 59.018 0.046 0.000 1.743 25 C CB -1.322 26.498 27.740 0.133 0.000 2.047 25 C HN 0.409 nan 8.230 nan 0.000 0.458 26 V N 1.584 121.545 119.914 0.078 0.000 2.332 26 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 26 V C 2.828 178.977 176.094 0.092 0.000 1.055 26 V CA 2.310 64.661 62.300 0.085 0.000 1.038 26 V CB -1.396 30.459 31.823 0.054 0.000 0.651 26 V HN 0.733 nan 8.190 nan 0.000 0.450 27 A N -0.420 122.425 122.820 0.041 0.000 1.858 27 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 27 A C 2.468 180.059 177.584 0.011 0.000 1.190 27 A CA 2.073 54.128 52.037 0.031 0.000 0.617 27 A CB -0.882 18.132 19.000 0.023 0.000 0.827 27 A HN 0.348 nan 8.150 nan 0.000 0.443 28 V N -1.683 118.146 119.914 -0.142 0.000 2.515 28 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 28 V C 2.079 178.113 176.094 -0.099 0.000 1.058 28 V CA 1.989 64.172 62.300 -0.194 0.000 1.064 28 V CB -0.606 30.902 31.823 -0.526 0.000 0.675 28 V HN 0.730 nan 8.190 nan 0.000 0.461 29 W N -0.495 120.766 121.300 -0.066 0.000 2.409 29 W HA -0.032 4.628 4.660 -0.000 0.000 0.299 29 W C 2.473 179.019 176.519 0.045 0.000 1.203 29 W CA 1.849 59.194 57.345 0.000 0.000 1.298 29 W CB -0.570 28.879 29.460 -0.017 0.000 1.127 29 W HN 0.036 nan 8.180 nan 0.000 0.528 30 V N -0.397 119.658 119.914 0.236 0.000 2.407 30 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 30 V C 1.795 177.974 176.094 0.143 0.000 1.055 30 V CA 2.000 64.397 62.300 0.162 0.000 1.049 30 V CB -1.142 30.752 31.823 0.118 0.000 0.662 30 V HN 0.272 nan 8.190 nan 0.000 0.455 31 Y N 0.045 120.359 120.300 0.023 0.000 2.145 31 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 31 Y C 2.589 178.489 175.900 0.000 0.000 1.145 31 Y CA 2.351 60.453 58.100 0.002 0.000 1.148 31 Y CB -0.136 38.307 38.460 -0.029 0.000 0.981 31 Y HN 0.166 nan 8.280 nan 0.000 0.507 32 M N 0.020 119.626 119.600 0.011 0.000 2.149 32 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 32 M C 2.135 178.420 176.300 -0.026 0.000 1.064 32 M CA 2.140 57.381 55.300 -0.099 0.000 1.102 32 M CB -0.433 32.063 32.600 -0.174 0.000 1.369 32 M HN 0.441 nan 8.290 nan 0.000 0.408 33 A N -0.354 122.547 122.820 0.134 0.000 1.969 33 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 33 A C 1.980 179.737 177.584 0.288 0.000 1.169 33 A CA 2.093 54.349 52.037 0.364 0.000 0.635 33 A CB -0.802 18.392 19.000 0.323 0.000 0.810 33 A HN 0.719 nan 8.150 nan 0.000 0.445 34 T N -5.563 109.034 114.554 0.072 0.000 2.975 34 T HA 0.167 4.517 4.350 -0.000 0.000 0.257 34 T C 1.089 175.733 174.700 -0.094 0.000 1.003 34 T CA 0.140 62.257 62.100 0.028 0.000 0.932 34 T CB 0.277 69.160 68.868 0.024 0.000 1.087 34 T HN 0.263 nan 8.240 nan 0.000 0.512 35 Q N 0.944 120.570 119.800 -0.290 0.000 2.189 35 Q HA 0.415 4.755 4.340 -0.000 0.000 0.223 35 Q C 1.426 177.190 176.000 -0.393 0.000 0.828 35 Q CA 0.149 55.714 55.803 -0.397 0.000 0.967 35 Q CB 0.917 29.255 28.738 -0.668 0.000 1.139 35 Q HN 0.847 nan 8.270 nan 0.000 0.497 36 I N -4.737 115.643 120.570 -0.318 0.000 4.009 36 I HA 0.527 4.697 4.170 -0.000 0.000 0.331 36 I C 0.774 176.810 176.117 -0.135 0.000 1.462 36 I CA 0.162 61.333 61.300 -0.216 0.000 1.117 36 I CB 0.653 38.527 38.000 -0.210 0.000 1.091 36 I HN 0.049 nan 8.210 nan 0.000 0.410 37 G N 2.292 111.022 108.800 -0.117 0.000 2.131 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 37 G C 0.017 174.839 174.900 -0.129 0.000 0.990 37 G CA -0.120 44.922 45.100 -0.095 0.000 0.671 37 G HN 0.441 nan 8.290 nan 0.000 0.521 38 I N 0.936 121.398 120.570 -0.181 0.000 2.533 38 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 38 I C 0.632 176.542 176.117 -0.345 0.000 1.109 38 I CA -0.177 60.924 61.300 -0.332 0.000 1.412 38 I CB 1.037 38.721 38.000 -0.528 0.000 1.396 38 I HN 0.171 nan 8.210 nan 0.000 0.543 39 E N 6.015 126.028 120.200 -0.311 0.000 2.081 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.281 39 E C -0.267 176.192 176.600 -0.234 0.000 0.986 39 E CA -0.160 56.132 56.400 -0.180 0.000 0.796 39 E CB 0.472 30.114 29.700 -0.095 0.000 1.085 39 E HN 0.386 nan 8.360 nan 0.000 0.398 40 W N 3.210 124.505 121.300 -0.009 0.000 2.658 40 W HA 0.107 4.767 4.660 0.000 0.000 0.263 40 W C 0.466 176.983 176.519 -0.004 0.000 1.274 40 W CA 0.113 57.456 57.345 -0.003 0.000 1.343 40 W CB 0.052 29.512 29.460 0.001 0.000 1.106 40 W HN 0.631 nan 8.180 nan 0.000 0.615 41 N N 0.597 119.404 118.700 0.178 0.000 2.671 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 41 N C -2.170 173.408 175.510 0.112 0.000 1.053 41 N CA 0.547 53.661 53.050 0.106 0.000 0.732 41 N CB -0.688 37.834 38.487 0.059 0.000 0.887 41 N HN 0.037 nan 8.380 nan 0.000 0.546 42 P HA 0.155 nan 4.420 nan 0.000 0.275 42 P C -0.171 177.155 177.300 0.043 0.000 1.266 42 P CA -0.499 62.645 63.100 0.073 0.000 0.793 42 P CB 0.696 32.429 31.700 0.056 0.000 1.074 43 S N 0.334 116.050 115.700 0.027 0.000 2.549 43 S HA 0.085 4.555 4.470 -0.000 0.000 0.286 43 S C -1.471 173.138 174.600 0.014 0.000 1.314 43 S CA -0.875 57.335 58.200 0.016 0.000 1.062 43 S CB -0.381 62.824 63.200 0.009 0.000 0.865 43 S HN 0.233 nan 8.310 nan 0.000 0.498 44 P HA 0.028 nan 4.420 nan 0.000 0.225 44 P C -0.209 177.097 177.300 0.009 0.000 1.156 44 P CA 0.192 63.298 63.100 0.011 0.000 0.787 44 P CB -0.001 31.703 31.700 0.007 0.000 0.802 45 V N 0.735 120.653 119.914 0.007 0.000 2.539 45 V HA 0.102 4.222 4.120 -0.000 0.000 0.300 45 V C 1.838 177.935 176.094 0.005 0.000 1.019 45 V CA 1.756 64.059 62.300 0.005 0.000 1.160 45 V CB -0.905 30.920 31.823 0.003 0.000 0.901 45 V HN 0.568 nan 8.190 nan 0.000 0.481 46 G N 5.057 113.861 108.800 0.006 0.000 2.220 46 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 46 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 46 G C 0.893 175.797 174.900 0.006 0.000 0.977 46 G CA 1.051 46.154 45.100 0.005 0.000 0.634 46 G HN 0.969 nan 8.290 nan 0.000 0.539 47 R N -1.354 119.151 120.500 0.008 0.000 2.412 47 R HA 0.591 4.931 4.340 -0.000 0.000 0.212 47 R C 0.504 176.813 176.300 0.014 0.000 0.878 47 R CA 0.489 56.595 56.100 0.010 0.000 1.022 47 R CB 0.402 30.709 30.300 0.011 0.000 1.265 47 R HN 0.375 nan 8.270 nan 0.000 0.620 48 V N 2.024 121.947 119.914 0.015 0.000 2.472 48 V HA 0.357 4.477 4.120 -0.000 0.000 0.290 48 V C -0.443 175.663 176.094 0.020 0.000 1.037 48 V CA -0.624 61.687 62.300 0.018 0.000 0.908 48 V CB 1.792 33.626 31.823 0.018 0.000 0.985 48 V HN 0.244 nan 8.190 nan 0.000 0.454 49 T N 6.616 121.184 114.554 0.023 0.000 2.727 49 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 49 T C -2.245 172.475 174.700 0.035 0.000 0.942 49 T CA -0.759 61.356 62.100 0.026 0.000 0.997 49 T CB 0.803 69.684 68.868 0.023 0.000 0.917 49 T HN 0.504 nan 8.240 nan 0.000 0.487 50 P HA 0.187 nan 4.420 nan 0.000 0.264 50 P C -0.352 176.992 177.300 0.073 0.000 1.193 50 P CA -0.135 63.002 63.100 0.061 0.000 0.763 50 P CB 0.502 32.240 31.700 0.064 0.000 0.810 51 K N 2.194 122.652 120.400 0.097 0.000 2.316 51 K HA 0.206 4.526 4.320 -0.000 0.000 0.251 51 K C -0.282 176.406 176.600 0.147 0.000 0.934 51 K CA -0.743 55.601 56.287 0.094 0.000 0.802 51 K CB 1.190 33.734 32.500 0.073 0.000 1.171 51 K HN 0.294 nan 8.250 nan 0.000 0.426 52 E N 3.843 124.090 120.200 0.078 0.000 2.529 52 E HA -0.136 4.214 4.350 -0.000 0.000 0.259 52 E C 0.240 176.876 176.600 0.060 0.000 0.966 52 E CA 0.541 56.944 56.400 0.004 0.000 0.937 52 E CB 0.254 29.911 29.700 -0.072 0.000 0.923 52 E HN 0.716 nan 8.360 nan 0.000 0.468 53 W N 3.410 124.711 121.300 0.002 0.000 2.968 53 W HA 0.214 4.874 4.660 -0.000 0.000 0.253 53 W C 0.784 177.304 176.519 0.001 0.000 1.150 53 W CA -0.504 56.841 57.345 0.001 0.000 1.463 53 W CB -0.018 29.443 29.460 0.002 0.000 0.906 53 W HN 0.255 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.887 120.500 -1.022 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.562 56.100 -0.896 0.000 0.921 54 R CB 0.000 29.529 30.300 -1.286 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535