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 1v54_1_X 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 0.000 177.577 177.584 -0.012 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 7 P HA 0.368 nan 4.420 nan 0.000 0.267 7 P C -0.709 176.564 177.300 -0.045 0.000 1.209 7 P CA 0.292 63.368 63.100 -0.040 0.000 0.763 7 P CB 0.647 32.306 31.700 -0.068 0.000 0.816 8 D N 1.482 121.863 120.400 -0.032 0.000 2.478 8 D HA -0.008 4.632 4.640 -0.000 0.000 0.274 8 D C 1.006 177.264 176.300 -0.070 0.000 1.234 8 D CA -0.749 53.231 54.000 -0.034 0.000 1.069 8 D CB -0.023 40.762 40.800 -0.025 0.000 1.113 8 D HN 0.271 nan 8.370 nan 0.000 0.571 9 F N 0.206 120.020 119.950 -0.226 0.000 2.120 9 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 9 F C 2.254 177.991 175.800 -0.105 0.000 1.095 9 F CA 1.824 59.743 58.000 -0.136 0.000 1.249 9 F CB -0.093 38.786 39.000 -0.202 0.000 0.995 9 F HN 0.279 nan 8.300 nan 0.000 0.480 10 H N -0.417 118.815 119.070 0.269 0.000 2.389 10 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 10 H C 1.805 177.132 175.328 -0.002 0.000 1.081 10 H CA 1.461 57.605 56.048 0.161 0.000 1.345 10 H CB -0.787 29.076 29.762 0.169 0.000 1.393 10 H HN 0.344 nan 8.280 nan 0.000 0.520 11 D N 1.109 121.524 120.400 0.026 0.000 2.123 11 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 11 D C 2.085 178.287 176.300 -0.164 0.000 0.976 11 D CA 0.812 54.786 54.000 -0.043 0.000 0.831 11 D CB 0.109 40.883 40.800 -0.044 0.000 0.974 11 D HN 0.375 nan 8.370 nan 0.000 0.469 12 K N -0.271 119.934 120.400 -0.325 0.000 2.007 12 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 12 K C 1.593 177.773 176.600 -0.700 0.000 1.047 12 K CA 1.027 56.943 56.287 -0.618 0.000 0.937 12 K CB -0.081 31.807 32.500 -1.020 0.000 0.718 12 K HN 0.227 nan 8.250 nan 0.000 0.438 13 Y N -0.367 119.695 120.300 -0.397 0.000 2.467 13 Y HA 0.233 4.783 4.550 -0.000 0.000 0.250 13 Y C 2.031 177.824 175.900 -0.179 0.000 1.155 13 Y CA -0.216 57.655 58.100 -0.381 0.000 1.249 13 Y CB -0.204 37.812 38.460 -0.740 0.000 1.146 13 Y HN 0.091 nan 8.280 nan 0.000 0.524 14 G N 1.269 110.091 108.800 0.035 0.000 2.553 14 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 14 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 14 G C 1.666 176.617 174.900 0.086 0.000 1.195 14 G CA 1.502 46.676 45.100 0.123 0.000 0.779 14 G HN 0.295 nan 8.290 nan 0.000 0.577 15 N N 1.286 120.012 118.700 0.044 0.000 2.104 15 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 15 N C 2.489 178.027 175.510 0.047 0.000 1.024 15 N CA 1.433 54.505 53.050 0.037 0.000 0.853 15 N CB -0.503 37.993 38.487 0.014 0.000 1.008 15 N HN 0.360 nan 8.380 nan 0.000 0.424 16 A N 0.864 123.716 122.820 0.054 0.000 1.873 16 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 16 A C 2.572 180.199 177.584 0.071 0.000 1.186 16 A CA 1.186 53.260 52.037 0.061 0.000 0.616 16 A CB -0.783 18.263 19.000 0.077 0.000 0.823 16 A HN 0.093 nan 8.150 nan 0.000 0.442 17 V N -0.130 119.841 119.914 0.095 0.000 2.332 17 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 17 V C 2.513 178.664 176.094 0.095 0.000 1.055 17 V CA 2.028 64.393 62.300 0.108 0.000 1.038 17 V CB -0.821 31.108 31.823 0.177 0.000 0.651 17 V HN 0.591 nan 8.190 nan 0.000 0.450 18 L N 0.750 122.026 121.223 0.088 0.000 2.017 18 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 18 L C 2.440 179.350 176.870 0.067 0.000 1.073 18 L CA 2.431 57.315 54.840 0.073 0.000 0.745 18 L CB -1.055 41.040 42.059 0.059 0.000 0.894 18 L HN 0.214 nan 8.230 nan 0.000 0.432 19 A N -0.765 122.091 122.820 0.061 0.000 1.858 19 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 19 A C 2.401 180.028 177.584 0.072 0.000 1.190 19 A CA 2.305 54.377 52.037 0.057 0.000 0.617 19 A CB -1.226 17.802 19.000 0.046 0.000 0.827 19 A HN 0.648 nan 8.150 nan 0.000 0.443 20 S N -0.703 115.041 115.700 0.072 0.000 2.481 20 S HA 0.118 4.588 4.470 -0.000 0.000 0.231 20 S C 1.857 176.533 174.600 0.127 0.000 0.996 20 S CA 0.994 59.245 58.200 0.085 0.000 0.942 20 S CB -0.620 62.612 63.200 0.052 0.000 0.768 20 S HN 0.658 nan 8.310 nan 0.000 0.520 21 G N 1.585 110.456 108.800 0.119 0.000 2.395 21 G HA2 0.192 4.152 3.960 -0.000 0.000 0.214 21 G HA3 0.192 4.152 3.960 -0.000 0.000 0.214 21 G C 1.640 176.654 174.900 0.190 0.000 1.177 21 G CA 0.493 45.690 45.100 0.161 0.000 0.794 21 G HN 0.687 nan 8.290 nan 0.000 0.532 22 A N 0.299 123.195 122.820 0.126 0.000 1.902 22 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 22 A C 2.502 180.153 177.584 0.111 0.000 1.181 22 A CA 2.426 54.522 52.037 0.099 0.000 0.623 22 A CB -0.948 18.090 19.000 0.062 0.000 0.818 22 A HN 0.284 nan 8.150 nan 0.000 0.443 23 T N -0.795 113.835 114.554 0.126 0.000 2.674 23 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 23 T C 1.619 176.418 174.700 0.165 0.000 1.039 23 T CA 1.672 63.846 62.100 0.123 0.000 1.150 23 T CB -0.406 68.529 68.868 0.113 0.000 0.864 23 T HN 0.500 nan 8.240 nan 0.000 0.427 24 F N 1.116 121.104 119.950 0.064 0.000 2.095 24 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 24 F C 2.657 178.531 175.800 0.123 0.000 1.104 24 F CA 0.901 58.945 58.000 0.074 0.000 1.232 24 F CB -1.020 38.018 39.000 0.064 0.000 0.987 24 F HN 0.237 nan 8.300 nan 0.000 0.475 25 C N -0.094 119.254 119.300 0.081 0.000 2.413 25 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 25 C C 2.796 177.848 174.990 0.104 0.000 1.228 25 C CA 1.667 60.725 59.018 0.068 0.000 1.731 25 C CB -1.310 26.508 27.740 0.130 0.000 2.042 25 C HN 0.410 nan 8.230 nan 0.000 0.468 26 V N 1.598 121.554 119.914 0.069 0.000 2.343 26 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 26 V C 2.845 178.987 176.094 0.080 0.000 1.051 26 V CA 2.289 64.634 62.300 0.074 0.000 1.036 26 V CB -1.414 30.437 31.823 0.047 0.000 0.654 26 V HN 0.716 nan 8.190 nan 0.000 0.451 27 A N -0.404 122.433 122.820 0.029 0.000 1.858 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 27 A C 2.472 180.052 177.584 -0.006 0.000 1.190 27 A CA 2.197 54.242 52.037 0.014 0.000 0.617 27 A CB -0.911 18.090 19.000 0.001 0.000 0.827 27 A HN 0.351 nan 8.150 nan 0.000 0.443 28 V N -1.764 118.055 119.914 -0.158 0.000 2.515 28 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 28 V C 2.074 178.117 176.094 -0.084 0.000 1.058 28 V CA 1.889 64.073 62.300 -0.194 0.000 1.064 28 V CB -0.611 30.908 31.823 -0.506 0.000 0.675 28 V HN 0.731 nan 8.190 nan 0.000 0.461 29 W N -0.567 120.693 121.300 -0.066 0.000 2.418 29 W HA -0.020 4.640 4.660 -0.000 0.000 0.292 29 W C 2.453 178.992 176.519 0.034 0.000 1.213 29 W CA 1.705 59.048 57.345 -0.003 0.000 1.283 29 W CB -0.580 28.866 29.460 -0.022 0.000 1.119 29 W HN 0.031 nan 8.180 nan 0.000 0.542 30 V N -0.387 119.659 119.914 0.220 0.000 2.407 30 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 30 V C 1.818 177.990 176.094 0.130 0.000 1.055 30 V CA 1.984 64.370 62.300 0.143 0.000 1.049 30 V CB -1.103 30.784 31.823 0.106 0.000 0.662 30 V HN 0.273 nan 8.190 nan 0.000 0.455 31 Y N -0.036 120.272 120.300 0.013 0.000 2.114 31 Y HA -0.285 4.266 4.550 -0.000 0.000 0.284 31 Y C 2.605 178.502 175.900 -0.005 0.000 1.143 31 Y CA 2.399 60.495 58.100 -0.007 0.000 1.135 31 Y CB -0.126 38.309 38.460 -0.043 0.000 0.980 31 Y HN 0.159 nan 8.280 nan 0.000 0.499 32 M N 0.025 119.614 119.600 -0.019 0.000 2.149 32 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 32 M C 2.128 178.417 176.300 -0.017 0.000 1.064 32 M CA 2.126 57.352 55.300 -0.123 0.000 1.102 32 M CB -0.427 32.062 32.600 -0.185 0.000 1.369 32 M HN 0.452 nan 8.290 nan 0.000 0.408 33 A N -0.459 122.444 122.820 0.139 0.000 2.014 33 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 33 A C 1.961 179.726 177.584 0.302 0.000 1.163 33 A CA 2.014 54.272 52.037 0.369 0.000 0.652 33 A CB -0.737 18.398 19.000 0.224 0.000 0.808 33 A HN 0.719 nan 8.150 nan 0.000 0.449 34 T N -5.747 108.851 114.554 0.073 0.000 2.958 34 T HA 0.139 4.489 4.350 -0.000 0.000 0.256 34 T C 1.201 175.856 174.700 -0.075 0.000 0.983 34 T CA 0.152 62.272 62.100 0.034 0.000 0.924 34 T CB 0.190 69.068 68.868 0.016 0.000 1.136 34 T HN 0.230 nan 8.240 nan 0.000 0.506 35 Q N 1.011 120.653 119.800 -0.263 0.000 2.247 35 Q HA 0.415 4.755 4.340 -0.000 0.000 0.211 35 Q C 1.472 177.256 176.000 -0.360 0.000 0.861 35 Q CA 0.174 55.764 55.803 -0.355 0.000 0.949 35 Q CB 0.823 29.215 28.738 -0.578 0.000 1.115 35 Q HN 0.855 nan 8.270 nan 0.000 0.507 36 I N -4.825 115.566 120.570 -0.299 0.000 4.009 36 I HA 0.504 4.674 4.170 -0.000 0.000 0.331 36 I C 0.734 176.771 176.117 -0.134 0.000 1.462 36 I CA 0.131 61.305 61.300 -0.211 0.000 1.117 36 I CB 0.554 38.425 38.000 -0.216 0.000 1.091 36 I HN 0.049 nan 8.210 nan 0.000 0.410 37 G N 2.400 111.134 108.800 -0.111 0.000 2.137 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.237 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.237 37 G C 0.013 174.829 174.900 -0.140 0.000 1.002 37 G CA -0.052 44.990 45.100 -0.095 0.000 0.702 37 G HN 0.472 nan 8.290 nan 0.000 0.515 38 I N 0.686 121.139 120.570 -0.194 0.000 2.471 38 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 38 I C 0.661 176.511 176.117 -0.445 0.000 1.079 38 I CA -0.271 60.801 61.300 -0.381 0.000 1.398 38 I CB 1.085 38.756 38.000 -0.549 0.000 1.403 38 I HN 0.154 nan 8.210 nan 0.000 0.530 39 E N 5.901 125.858 120.200 -0.403 0.000 2.044 39 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 39 E C -0.204 176.195 176.600 -0.334 0.000 1.031 39 E CA -0.080 56.163 56.400 -0.261 0.000 0.824 39 E CB 0.409 30.023 29.700 -0.143 0.000 1.076 39 E HN 0.381 nan 8.360 nan 0.000 0.395 40 W N 3.168 124.462 121.300 -0.011 0.000 2.658 40 W HA 0.096 4.756 4.660 0.000 0.000 0.263 40 W C 0.520 177.036 176.519 -0.004 0.000 1.274 40 W CA 0.067 57.410 57.345 -0.004 0.000 1.343 40 W CB 0.023 29.483 29.460 -0.001 0.000 1.106 40 W HN 0.614 nan 8.180 nan 0.000 0.615 41 N N 0.604 119.403 118.700 0.165 0.000 2.671 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 41 N C -2.172 173.403 175.510 0.108 0.000 1.053 41 N CA 0.485 53.593 53.050 0.098 0.000 0.732 41 N CB -0.668 37.848 38.487 0.048 0.000 0.887 41 N HN 0.023 nan 8.380 nan 0.000 0.546 42 P HA 0.142 nan 4.420 nan 0.000 0.274 42 P C -0.155 177.173 177.300 0.046 0.000 1.256 42 P CA -0.474 62.672 63.100 0.077 0.000 0.795 42 P CB 0.724 32.463 31.700 0.065 0.000 1.038 43 S N 0.333 116.051 115.700 0.030 0.000 2.549 43 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 43 S C -1.515 173.095 174.600 0.017 0.000 1.314 43 S CA -0.927 57.284 58.200 0.019 0.000 1.062 43 S CB -0.277 62.930 63.200 0.012 0.000 0.865 43 S HN 0.220 nan 8.310 nan 0.000 0.498 44 P HA 0.042 nan 4.420 nan 0.000 0.225 44 P C -0.233 177.073 177.300 0.010 0.000 1.156 44 P CA 0.180 63.287 63.100 0.012 0.000 0.787 44 P CB 0.005 31.710 31.700 0.008 0.000 0.802 45 V N 0.729 120.647 119.914 0.008 0.000 2.539 45 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 45 V C 1.835 177.933 176.094 0.007 0.000 1.019 45 V CA 1.837 64.141 62.300 0.007 0.000 1.160 45 V CB -0.869 30.956 31.823 0.004 0.000 0.901 45 V HN 0.570 nan 8.190 nan 0.000 0.481 46 G N 5.119 113.923 108.800 0.007 0.000 2.245 46 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 46 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 46 G C 0.927 175.831 174.900 0.008 0.000 0.985 46 G CA 0.958 46.062 45.100 0.006 0.000 0.625 46 G HN 0.907 nan 8.290 nan 0.000 0.536 47 R N -1.073 119.433 120.500 0.010 0.000 2.310 47 R HA 0.612 4.952 4.340 -0.000 0.000 0.199 47 R C 0.656 176.965 176.300 0.015 0.000 0.891 47 R CA 0.439 56.546 56.100 0.012 0.000 1.060 47 R CB 0.344 30.652 30.300 0.013 0.000 1.188 47 R HN 0.352 nan 8.270 nan 0.000 0.607 48 V N 2.220 122.143 119.914 0.016 0.000 2.481 48 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 48 V C -0.406 175.700 176.094 0.020 0.000 1.042 48 V CA -0.524 61.787 62.300 0.018 0.000 0.928 48 V CB 1.783 33.617 31.823 0.018 0.000 0.986 48 V HN 0.271 nan 8.190 nan 0.000 0.462 49 T N 6.770 121.337 114.554 0.022 0.000 2.747 49 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 49 T C -2.248 172.473 174.700 0.034 0.000 0.952 49 T CA -0.780 61.335 62.100 0.025 0.000 0.983 49 T CB 0.695 69.577 68.868 0.023 0.000 0.930 49 T HN 0.502 nan 8.240 nan 0.000 0.494 50 P HA 0.151 nan 4.420 nan 0.000 0.262 50 P C -0.287 177.056 177.300 0.070 0.000 1.182 50 P CA -0.114 63.021 63.100 0.059 0.000 0.761 50 P CB 0.515 32.253 31.700 0.063 0.000 0.795 51 K N 2.311 122.766 120.400 0.092 0.000 2.259 51 K HA 0.202 4.522 4.320 -0.000 0.000 0.252 51 K C -0.239 176.446 176.600 0.142 0.000 0.936 51 K CA -0.741 55.600 56.287 0.091 0.000 0.810 51 K CB 1.099 33.644 32.500 0.074 0.000 1.143 51 K HN 0.300 nan 8.250 nan 0.000 0.427 52 E N 3.857 124.106 120.200 0.083 0.000 2.529 52 E HA -0.127 4.223 4.350 -0.000 0.000 0.259 52 E C 0.258 176.901 176.600 0.072 0.000 0.966 52 E CA 0.445 56.859 56.400 0.024 0.000 0.937 52 E CB 0.267 29.933 29.700 -0.056 0.000 0.923 52 E HN 0.737 nan 8.360 nan 0.000 0.468 53 W N 3.947 125.247 121.300 0.001 0.000 2.968 53 W HA 0.153 4.813 4.660 -0.000 0.000 0.253 53 W C 0.791 177.310 176.519 0.001 0.000 1.150 53 W CA -0.415 56.930 57.345 0.001 0.000 1.463 53 W CB -0.161 29.299 29.460 0.001 0.000 0.906 53 W HN 0.306 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.830 120.500 -1.117 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.506 56.100 -0.990 0.000 0.921 54 R CB 0.000 29.470 30.300 -1.384 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535