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_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 52.031 52.037 -0.009 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 7 P HA 0.362 nan 4.420 nan 0.000 0.264 7 P C -0.645 176.625 177.300 -0.049 0.000 1.193 7 P CA 0.305 63.379 63.100 -0.043 0.000 0.763 7 P CB 0.716 32.371 31.700 -0.075 0.000 0.810 8 D N 1.417 121.798 120.400 -0.031 0.000 2.478 8 D HA -0.006 4.634 4.640 -0.000 0.000 0.274 8 D C 1.021 177.271 176.300 -0.082 0.000 1.234 8 D CA -0.720 53.264 54.000 -0.027 0.000 1.069 8 D CB -0.080 40.727 40.800 0.011 0.000 1.113 8 D HN 0.283 nan 8.370 nan 0.000 0.571 9 F N 0.169 119.972 119.950 -0.245 0.000 2.126 9 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 9 F C 2.302 177.984 175.800 -0.196 0.000 1.096 9 F CA 1.803 59.691 58.000 -0.185 0.000 1.255 9 F CB -0.078 38.765 39.000 -0.262 0.000 0.997 9 F HN 0.271 nan 8.300 nan 0.000 0.479 10 H N -0.388 118.865 119.070 0.306 0.000 2.387 10 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 10 H C 1.803 177.136 175.328 0.007 0.000 1.090 10 H CA 1.485 57.648 56.048 0.191 0.000 1.332 10 H CB -0.789 29.079 29.762 0.178 0.000 1.386 10 H HN 0.340 nan 8.280 nan 0.000 0.516 11 D N 1.182 121.588 120.400 0.010 0.000 2.117 11 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 11 D C 2.087 178.269 176.300 -0.196 0.000 0.982 11 D CA 0.865 54.829 54.000 -0.060 0.000 0.828 11 D CB 0.063 40.830 40.800 -0.056 0.000 0.967 11 D HN 0.391 nan 8.370 nan 0.000 0.464 12 K N -0.343 119.820 120.400 -0.396 0.000 2.031 12 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 12 K C 1.533 177.647 176.600 -0.809 0.000 1.049 12 K CA 1.008 56.859 56.287 -0.727 0.000 0.939 12 K CB -0.027 31.732 32.500 -1.235 0.000 0.717 12 K HN 0.262 nan 8.250 nan 0.000 0.438 13 Y N -0.763 119.316 120.300 -0.369 0.000 2.445 13 Y HA 0.257 4.807 4.550 -0.000 0.000 0.247 13 Y C 2.106 177.925 175.900 -0.134 0.000 1.129 13 Y CA -0.255 57.642 58.100 -0.339 0.000 1.251 13 Y CB -0.353 37.712 38.460 -0.660 0.000 1.176 13 Y HN 0.044 nan 8.280 nan 0.000 0.522 14 G N 1.511 110.356 108.800 0.073 0.000 2.574 14 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 14 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 14 G C 1.648 176.611 174.900 0.106 0.000 1.173 14 G CA 1.647 46.842 45.100 0.158 0.000 0.772 14 G HN 0.317 nan 8.290 nan 0.000 0.585 15 N N 1.243 119.977 118.700 0.057 0.000 2.104 15 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 15 N C 2.529 178.072 175.510 0.055 0.000 1.024 15 N CA 1.426 54.503 53.050 0.045 0.000 0.853 15 N CB -0.454 38.045 38.487 0.019 0.000 1.008 15 N HN 0.369 nan 8.380 nan 0.000 0.424 16 A N 1.022 123.879 122.820 0.062 0.000 1.873 16 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 16 A C 2.579 180.209 177.584 0.077 0.000 1.186 16 A CA 1.160 53.236 52.037 0.065 0.000 0.616 16 A CB -0.790 18.254 19.000 0.073 0.000 0.823 16 A HN 0.089 nan 8.150 nan 0.000 0.442 17 V N -0.105 119.872 119.914 0.105 0.000 2.332 17 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 17 V C 2.507 178.665 176.094 0.107 0.000 1.055 17 V CA 2.056 64.428 62.300 0.120 0.000 1.038 17 V CB -0.884 31.054 31.823 0.192 0.000 0.651 17 V HN 0.581 nan 8.190 nan 0.000 0.450 18 L N 0.749 122.032 121.223 0.100 0.000 1.994 18 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 18 L C 2.477 179.392 176.870 0.075 0.000 1.071 18 L CA 2.457 57.347 54.840 0.083 0.000 0.745 18 L CB -1.074 41.026 42.059 0.069 0.000 0.892 18 L HN 0.215 nan 8.230 nan 0.000 0.431 19 A N -0.814 122.046 122.820 0.067 0.000 1.858 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 19 A C 2.431 180.060 177.584 0.075 0.000 1.190 19 A CA 2.500 54.574 52.037 0.061 0.000 0.617 19 A CB -1.248 17.781 19.000 0.049 0.000 0.827 19 A HN 0.663 nan 8.150 nan 0.000 0.443 20 S N -0.571 115.174 115.700 0.075 0.000 2.406 20 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 20 S C 1.992 176.672 174.600 0.133 0.000 1.020 20 S CA 1.116 59.368 58.200 0.085 0.000 0.965 20 S CB -0.973 62.256 63.200 0.048 0.000 0.798 20 S HN 0.687 nan 8.310 nan 0.000 0.488 21 G N 1.785 110.662 108.800 0.128 0.000 2.404 21 G HA2 0.071 4.031 3.960 -0.000 0.000 0.215 21 G HA3 0.071 4.031 3.960 -0.000 0.000 0.215 21 G C 1.680 176.700 174.900 0.199 0.000 1.174 21 G CA 0.747 45.954 45.100 0.178 0.000 0.780 21 G HN 0.736 nan 8.290 nan 0.000 0.537 22 A N 0.073 122.972 122.820 0.132 0.000 1.933 22 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 22 A C 2.512 180.162 177.584 0.110 0.000 1.175 22 A CA 2.417 54.514 52.037 0.100 0.000 0.628 22 A CB -0.844 18.195 19.000 0.065 0.000 0.814 22 A HN 0.302 nan 8.150 nan 0.000 0.444 23 T N -0.891 113.740 114.554 0.129 0.000 2.737 23 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 23 T C 1.611 176.417 174.700 0.178 0.000 1.038 23 T CA 1.517 63.694 62.100 0.127 0.000 1.144 23 T CB -0.361 68.574 68.868 0.113 0.000 0.866 23 T HN 0.506 nan 8.240 nan 0.000 0.434 24 F N 1.252 121.242 119.950 0.066 0.000 2.102 24 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 24 F C 2.621 178.496 175.800 0.126 0.000 1.105 24 F CA 0.651 58.697 58.000 0.076 0.000 1.239 24 F CB -1.091 37.948 39.000 0.066 0.000 0.991 24 F HN 0.221 nan 8.300 nan 0.000 0.474 25 C N 0.027 119.349 119.300 0.036 0.000 2.388 25 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 25 C C 2.810 177.857 174.990 0.094 0.000 1.210 25 C CA 1.726 60.754 59.018 0.018 0.000 1.743 25 C CB -1.329 26.471 27.740 0.100 0.000 2.047 25 C HN 0.411 nan 8.230 nan 0.000 0.458 26 V N 1.495 121.450 119.914 0.069 0.000 2.392 26 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 26 V C 2.796 178.946 176.094 0.093 0.000 1.059 26 V CA 2.263 64.609 62.300 0.077 0.000 1.051 26 V CB -1.330 30.522 31.823 0.050 0.000 0.658 26 V HN 0.730 nan 8.190 nan 0.000 0.455 27 A N -0.456 122.395 122.820 0.052 0.000 1.845 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 27 A C 2.455 180.058 177.584 0.032 0.000 1.195 27 A CA 2.081 54.145 52.037 0.045 0.000 0.616 27 A CB -0.896 18.130 19.000 0.042 0.000 0.832 27 A HN 0.347 nan 8.150 nan 0.000 0.443 28 V N -1.697 118.152 119.914 -0.108 0.000 2.626 28 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 28 V C 2.052 178.103 176.094 -0.072 0.000 1.067 28 V CA 1.852 64.061 62.300 -0.152 0.000 1.081 28 V CB -0.622 30.936 31.823 -0.441 0.000 0.686 28 V HN 0.723 nan 8.190 nan 0.000 0.468 29 W N -0.604 120.659 121.300 -0.062 0.000 2.418 29 W HA -0.010 4.650 4.660 -0.000 0.000 0.292 29 W C 2.452 178.992 176.519 0.035 0.000 1.213 29 W CA 1.674 59.016 57.345 -0.005 0.000 1.283 29 W CB -0.561 28.881 29.460 -0.030 0.000 1.119 29 W HN 0.025 nan 8.180 nan 0.000 0.542 30 V N -0.311 119.743 119.914 0.234 0.000 2.407 30 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 30 V C 1.829 178.007 176.094 0.140 0.000 1.055 30 V CA 2.018 64.410 62.300 0.154 0.000 1.049 30 V CB -1.123 30.769 31.823 0.115 0.000 0.662 30 V HN 0.277 nan 8.190 nan 0.000 0.455 31 Y N -0.111 120.206 120.300 0.030 0.000 2.114 31 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 31 Y C 2.622 178.529 175.900 0.011 0.000 1.143 31 Y CA 2.417 60.522 58.100 0.009 0.000 1.135 31 Y CB -0.139 38.306 38.460 -0.025 0.000 0.980 31 Y HN 0.146 nan 8.280 nan 0.000 0.499 32 M N 0.022 119.607 119.600 -0.024 0.000 2.108 32 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 32 M C 2.182 178.479 176.300 -0.005 0.000 1.066 32 M CA 2.142 57.372 55.300 -0.117 0.000 1.107 32 M CB -0.468 32.033 32.600 -0.165 0.000 1.356 32 M HN 0.473 nan 8.290 nan 0.000 0.406 33 A N -0.502 122.410 122.820 0.153 0.000 1.969 33 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 33 A C 1.963 179.730 177.584 0.304 0.000 1.169 33 A CA 2.112 54.373 52.037 0.374 0.000 0.635 33 A CB -0.783 18.357 19.000 0.233 0.000 0.810 33 A HN 0.713 nan 8.150 nan 0.000 0.445 34 T N -5.643 108.960 114.554 0.082 0.000 2.975 34 T HA 0.152 4.502 4.350 -0.000 0.000 0.257 34 T C 1.187 175.846 174.700 -0.068 0.000 1.003 34 T CA 0.175 62.300 62.100 0.042 0.000 0.932 34 T CB 0.242 69.126 68.868 0.025 0.000 1.087 34 T HN 0.247 nan 8.240 nan 0.000 0.512 35 Q N 0.968 120.615 119.800 -0.254 0.000 2.217 35 Q HA 0.418 4.758 4.340 -0.000 0.000 0.217 35 Q C 1.474 177.260 176.000 -0.357 0.000 0.844 35 Q CA 0.169 55.763 55.803 -0.348 0.000 0.957 35 Q CB 0.894 29.290 28.738 -0.570 0.000 1.127 35 Q HN 0.849 nan 8.270 nan 0.000 0.503 36 I N -4.718 115.671 120.570 -0.302 0.000 4.009 36 I HA 0.516 4.686 4.170 -0.000 0.000 0.331 36 I C 0.719 176.755 176.117 -0.135 0.000 1.462 36 I CA 0.188 61.361 61.300 -0.212 0.000 1.117 36 I CB 0.593 38.463 38.000 -0.217 0.000 1.091 36 I HN 0.059 nan 8.210 nan 0.000 0.410 37 G N 2.333 111.065 108.800 -0.114 0.000 2.132 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 37 G C 0.018 174.831 174.900 -0.145 0.000 0.989 37 G CA -0.076 44.965 45.100 -0.100 0.000 0.676 37 G HN 0.457 nan 8.290 nan 0.000 0.522 38 I N 0.893 121.342 120.570 -0.202 0.000 2.471 38 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 38 I C 0.633 176.479 176.117 -0.452 0.000 1.079 38 I CA -0.235 60.830 61.300 -0.392 0.000 1.398 38 I CB 1.089 38.750 38.000 -0.565 0.000 1.403 38 I HN 0.149 nan 8.210 nan 0.000 0.530 39 E N 5.975 125.935 120.200 -0.401 0.000 2.089 39 E HA 0.117 4.467 4.350 -0.000 0.000 0.284 39 E C -0.247 176.161 176.600 -0.319 0.000 1.023 39 E CA -0.160 56.089 56.400 -0.252 0.000 0.819 39 E CB 0.459 30.078 29.700 -0.135 0.000 1.076 39 E HN 0.386 nan 8.360 nan 0.000 0.396 40 W N 3.168 124.462 121.300 -0.010 0.000 2.658 40 W HA 0.118 4.778 4.660 0.000 0.000 0.263 40 W C 0.467 176.983 176.519 -0.004 0.000 1.274 40 W CA 0.020 57.363 57.345 -0.004 0.000 1.343 40 W CB 0.015 29.474 29.460 -0.001 0.000 1.106 40 W HN 0.618 nan 8.180 nan 0.000 0.615 41 N N 0.667 119.466 118.700 0.165 0.000 2.671 41 N HA -0.140 4.600 4.740 -0.000 0.000 0.261 41 N C -2.199 173.375 175.510 0.107 0.000 1.053 41 N CA 0.463 53.572 53.050 0.097 0.000 0.732 41 N CB -0.624 37.892 38.487 0.050 0.000 0.887 41 N HN 0.020 nan 8.380 nan 0.000 0.546 42 P HA 0.142 nan 4.420 nan 0.000 0.274 42 P C -0.170 177.157 177.300 0.045 0.000 1.256 42 P CA -0.478 62.667 63.100 0.076 0.000 0.795 42 P CB 0.740 32.479 31.700 0.065 0.000 1.038 43 S N 0.502 116.219 115.700 0.029 0.000 2.549 43 S HA 0.083 4.553 4.470 -0.000 0.000 0.286 43 S C -1.498 173.111 174.600 0.016 0.000 1.314 43 S CA -0.859 57.352 58.200 0.018 0.000 1.062 43 S CB -0.346 62.860 63.200 0.011 0.000 0.865 43 S HN 0.225 nan 8.310 nan 0.000 0.498 44 P HA 0.039 nan 4.420 nan 0.000 0.225 44 P C -0.217 177.089 177.300 0.011 0.000 1.156 44 P CA 0.179 63.286 63.100 0.013 0.000 0.787 44 P CB 0.018 31.724 31.700 0.009 0.000 0.802 45 V N 0.680 120.599 119.914 0.008 0.000 2.539 45 V HA 0.106 4.226 4.120 -0.000 0.000 0.300 45 V C 1.837 177.935 176.094 0.007 0.000 1.019 45 V CA 1.778 64.082 62.300 0.007 0.000 1.160 45 V CB -0.831 30.995 31.823 0.004 0.000 0.901 45 V HN 0.557 nan 8.190 nan 0.000 0.481 46 G N 5.086 113.890 108.800 0.007 0.000 2.220 46 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.269 46 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.269 46 G C 0.893 175.798 174.900 0.008 0.000 0.977 46 G CA 1.046 46.150 45.100 0.007 0.000 0.634 46 G HN 0.950 nan 8.290 nan 0.000 0.539 47 R N -1.402 119.104 120.500 0.010 0.000 2.412 47 R HA 0.602 4.942 4.340 -0.000 0.000 0.212 47 R C 0.524 176.833 176.300 0.015 0.000 0.878 47 R CA 0.413 56.520 56.100 0.012 0.000 1.022 47 R CB 0.435 30.743 30.300 0.014 0.000 1.265 47 R HN 0.358 nan 8.270 nan 0.000 0.620 48 V N 2.078 122.002 119.914 0.016 0.000 2.472 48 V HA 0.338 4.458 4.120 -0.000 0.000 0.290 48 V C -0.428 175.678 176.094 0.021 0.000 1.037 48 V CA -0.615 61.696 62.300 0.019 0.000 0.908 48 V CB 1.831 33.665 31.823 0.019 0.000 0.985 48 V HN 0.247 nan 8.190 nan 0.000 0.454 49 T N 6.657 121.225 114.554 0.023 0.000 2.727 49 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 49 T C -2.239 172.481 174.700 0.035 0.000 0.942 49 T CA -0.742 61.373 62.100 0.026 0.000 0.997 49 T CB 0.693 69.575 68.868 0.023 0.000 0.917 49 T HN 0.491 nan 8.240 nan 0.000 0.487 50 P HA 0.171 nan 4.420 nan 0.000 0.264 50 P C -0.313 177.030 177.300 0.070 0.000 1.193 50 P CA -0.144 62.992 63.100 0.059 0.000 0.763 50 P CB 0.499 32.236 31.700 0.062 0.000 0.810 51 K N 2.387 122.842 120.400 0.093 0.000 2.259 51 K HA 0.205 4.525 4.320 -0.000 0.000 0.252 51 K C -0.307 176.377 176.600 0.139 0.000 0.936 51 K CA -0.760 55.581 56.287 0.091 0.000 0.810 51 K CB 1.115 33.659 32.500 0.073 0.000 1.143 51 K HN 0.281 nan 8.250 nan 0.000 0.427 52 E N 4.228 124.473 120.200 0.075 0.000 2.558 52 E HA -0.130 4.220 4.350 -0.000 0.000 0.255 52 E C 0.278 176.906 176.600 0.047 0.000 0.968 52 E CA 0.351 56.754 56.400 0.006 0.000 0.939 52 E CB 0.176 29.834 29.700 -0.069 0.000 0.921 52 E HN 0.751 nan 8.360 nan 0.000 0.477 53 W N 3.884 125.185 121.300 0.001 0.000 2.968 53 W HA 0.152 4.812 4.660 -0.000 0.000 0.253 53 W C 0.796 177.316 176.519 0.001 0.000 1.150 53 W CA -0.464 56.882 57.345 0.001 0.000 1.463 53 W CB -0.200 29.260 29.460 0.001 0.000 0.906 53 W HN 0.320 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.834 120.500 -1.110 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.489 56.100 -1.018 0.000 0.921 54 R CB 0.000 29.471 30.300 -1.382 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535