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 1w2b_1_T DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TARG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.271 176.300 -0.048 0.000 0.893 4 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 4 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 5 E N 0.566 120.729 120.200 -0.060 0.000 2.272 5 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 5 E C -1.200 175.382 176.600 -0.029 0.000 0.877 5 E CA -0.678 55.703 56.400 -0.031 0.000 0.755 5 E CB 2.114 31.795 29.700 -0.031 0.000 1.192 5 E HN 0.583 nan 8.360 nan 0.000 0.422 6 C N 4.548 123.852 119.300 0.007 0.000 2.633 6 C HA 0.076 4.536 4.460 -0.000 0.000 0.415 6 C C 1.005 175.977 174.990 -0.029 0.000 1.393 6 C CA -0.168 58.859 59.018 0.015 0.000 1.700 6 C CB -0.624 27.168 27.740 0.087 0.000 2.541 6 C HN 0.747 nan 8.230 nan 0.000 0.603 7 D N 2.954 123.303 120.400 -0.084 0.000 2.378 7 D HA -0.046 4.594 4.640 -0.000 0.000 0.227 7 D C 0.763 177.012 176.300 -0.085 0.000 1.012 7 D CA 1.122 55.067 54.000 -0.091 0.000 0.905 7 D CB 0.169 40.917 40.800 -0.087 0.000 0.895 7 D HN 0.876 nan 8.370 nan 0.000 0.532 8 Y N 0.430 120.609 120.300 -0.201 0.000 2.503 8 Y HA -0.035 4.515 4.550 -0.000 0.000 0.236 8 Y C 2.345 178.207 175.900 -0.064 0.000 1.047 8 Y CA 0.559 58.597 58.100 -0.102 0.000 1.267 8 Y CB -0.630 37.840 38.460 0.017 0.000 1.093 8 Y HN 0.047 nan 8.280 nan 0.000 0.490 9 C N 1.046 120.390 119.300 0.073 0.000 2.456 9 C HA 0.285 4.745 4.460 -0.000 0.000 0.279 9 C C 1.997 176.948 174.990 -0.065 0.000 1.427 9 C CA 1.192 60.166 59.018 -0.073 0.000 1.778 9 C CB -1.299 26.543 27.740 0.169 0.000 1.842 9 C HN 1.050 nan 8.230 nan 0.000 0.531 10 G N 0.556 109.347 108.800 -0.016 0.000 2.199 10 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 10 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 10 G C 0.303 175.210 174.900 0.013 0.000 0.982 10 G CA 0.872 45.959 45.100 -0.023 0.000 0.632 10 G HN 1.297 nan 8.290 nan 0.000 0.529 11 T N 0.570 115.156 114.554 0.054 0.000 2.870 11 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 11 T C 0.027 174.759 174.700 0.054 0.000 0.989 11 T CA -0.086 62.053 62.100 0.064 0.000 1.139 11 T CB 1.338 70.268 68.868 0.103 0.000 0.920 11 T HN 0.239 nan 8.240 nan 0.000 0.537 12 D N 2.627 123.049 120.400 0.036 0.000 2.531 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.239 12 D C 0.425 176.749 176.300 0.040 0.000 1.144 12 D CA 0.466 54.482 54.000 0.026 0.000 0.869 12 D CB 0.576 41.387 40.800 0.018 0.000 1.160 12 D HN 0.567 nan 8.370 nan 0.000 0.484 13 I N 2.270 122.862 120.570 0.037 0.000 2.379 13 I HA -0.039 4.131 4.170 -0.000 0.000 0.290 13 I C 0.966 177.107 176.117 0.041 0.000 1.063 13 I CA -0.431 60.901 61.300 0.053 0.000 1.351 13 I CB 0.476 38.513 38.000 0.062 0.000 1.410 13 I HN 0.252 nan 8.210 nan 0.000 0.505 14 E N 10.692 130.919 120.200 0.045 0.000 2.558 14 E HA 0.019 4.369 4.350 -0.000 0.000 0.255 14 E C -2.127 174.494 176.600 0.035 0.000 0.968 14 E CA -1.091 55.330 56.400 0.036 0.000 0.939 14 E CB 0.392 30.115 29.700 0.037 0.000 0.921 14 E HN 0.234 nan 8.360 nan 0.000 0.477 15 P HA 0.055 nan 4.420 nan 0.000 0.263 15 P C 0.374 177.691 177.300 0.028 0.000 1.195 15 P CA 0.910 64.025 63.100 0.025 0.000 0.762 15 P CB 0.695 32.406 31.700 0.017 0.000 0.799 16 G N 1.742 110.562 108.800 0.033 0.000 2.132 16 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.228 16 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.228 16 G C -0.112 174.811 174.900 0.038 0.000 1.000 16 G CA -0.024 45.096 45.100 0.033 0.000 0.693 16 G HN 0.727 nan 8.290 nan 0.000 0.515 17 T N -0.816 113.767 114.554 0.049 0.000 2.956 17 T HA 0.860 5.210 4.350 -0.000 0.000 0.312 17 T C 0.238 174.986 174.700 0.080 0.000 1.151 17 T CA 0.529 62.663 62.100 0.056 0.000 1.024 17 T CB 2.113 71.012 68.868 0.051 0.000 1.140 17 T HN 2.156 nan 8.240 nan 0.000 0.473 18 G N 1.400 110.252 108.800 0.087 0.000 2.539 18 G HA2 0.270 4.230 3.960 -0.000 0.000 0.686 18 G HA3 0.270 4.230 3.960 -0.000 0.000 0.686 18 G C -0.915 174.058 174.900 0.121 0.000 1.258 18 G CA -0.908 44.266 45.100 0.123 0.000 0.846 18 G HN 0.837 nan 8.290 nan 0.000 0.647 19 T N 1.530 116.173 114.554 0.149 0.000 2.841 19 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 19 T C 0.265 175.058 174.700 0.155 0.000 1.000 19 T CA -0.473 61.699 62.100 0.119 0.000 0.977 19 T CB 1.724 70.636 68.868 0.073 0.000 0.979 19 T HN 0.697 nan 8.240 nan 0.000 0.446 20 M N 4.207 123.841 119.600 0.056 0.000 2.061 20 M HA 0.468 4.948 4.480 -0.000 0.000 0.346 20 M C -1.462 174.835 176.300 -0.006 0.000 1.112 20 M CA -0.856 54.387 55.300 -0.095 0.000 1.021 20 M CB 0.293 32.706 32.600 -0.312 0.000 1.530 20 M HN 0.629 nan 8.290 nan 0.000 0.437 21 F N 5.955 125.858 119.950 -0.079 0.000 2.420 21 F HA 0.460 4.987 4.527 -0.000 0.000 0.352 21 F C -1.085 174.580 175.800 -0.225 0.000 1.108 21 F CA -0.448 57.478 58.000 -0.125 0.000 1.162 21 F CB 0.810 39.762 39.000 -0.080 0.000 1.118 21 F HN 0.242 nan 8.300 nan 0.000 0.510 22 V N 7.022 126.356 119.914 -0.967 0.000 2.370 22 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 22 V C 0.294 175.699 176.094 -1.148 0.000 1.029 22 V CA -0.753 61.082 62.300 -0.775 0.000 0.870 22 V CB 0.665 32.251 31.823 -0.396 0.000 0.984 22 V HN 0.668 nan 8.190 nan 0.000 0.451 23 H N 3.129 121.841 119.070 -0.597 0.000 2.597 23 H HA 0.168 4.724 4.556 -0.000 0.000 0.370 23 H C 1.083 176.294 175.328 -0.194 0.000 1.281 23 H CA -0.084 55.753 56.048 -0.352 0.000 1.422 23 H CB 1.291 31.017 29.762 -0.061 0.000 1.524 23 H HN 0.588 nan 8.280 nan 0.000 0.607 24 K N 0.696 121.142 120.400 0.076 0.000 2.032 24 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 24 K C 1.177 177.792 176.600 0.025 0.000 1.048 24 K CA 2.094 58.403 56.287 0.036 0.000 0.927 24 K CB -0.057 32.482 32.500 0.065 0.000 0.712 24 K HN 0.626 nan 8.250 nan 0.000 0.441 25 D N -1.539 118.887 120.400 0.043 0.000 2.178 25 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 25 D C 1.379 177.688 176.300 0.014 0.000 0.980 25 D CA 1.686 55.700 54.000 0.023 0.000 0.842 25 D CB -0.279 40.531 40.800 0.016 0.000 0.948 25 D HN 0.509 nan 8.370 nan 0.000 0.472 26 G N -0.614 108.197 108.800 0.018 0.000 2.485 26 G HA2 0.046 4.006 3.960 -0.000 0.000 0.181 26 G HA3 0.046 4.006 3.960 -0.000 0.000 0.181 26 G C 0.520 175.427 174.900 0.013 0.000 0.999 26 G CA 0.260 45.358 45.100 -0.004 0.000 0.721 26 G HN 0.716 nan 8.290 nan 0.000 0.486 27 A N -0.082 122.776 122.820 0.063 0.000 2.455 27 A HA 0.665 4.985 4.320 -0.000 0.000 0.244 27 A C 0.551 178.208 177.584 0.123 0.000 1.099 27 A CA 1.612 53.714 52.037 0.109 0.000 0.786 27 A CB 0.305 19.383 19.000 0.129 0.000 1.051 27 A HN 0.851 nan 8.150 nan 0.000 0.508 28 T N -0.028 114.609 114.554 0.139 0.000 2.900 28 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 28 T C -1.038 173.728 174.700 0.110 0.000 1.142 28 T CA -0.252 61.869 62.100 0.035 0.000 1.007 28 T CB 1.787 70.643 68.868 -0.019 0.000 1.156 28 T HN 0.695 nan 8.240 nan 0.000 0.490 29 T N 2.636 117.206 114.554 0.026 0.000 3.170 29 T HA 0.352 4.702 4.350 -0.000 0.000 0.315 29 T C -1.276 173.383 174.700 -0.067 0.000 0.967 29 T CA -0.707 61.422 62.100 0.049 0.000 1.024 29 T CB 0.411 69.395 68.868 0.193 0.000 1.018 29 T HN 0.528 nan 8.240 nan 0.000 0.449 30 H N 1.993 121.001 119.070 -0.104 0.000 2.562 30 H HA 0.604 5.160 4.556 -0.000 0.000 0.314 30 H C -0.592 174.634 175.328 -0.169 0.000 1.079 30 H CA -0.395 55.642 56.048 -0.018 0.000 1.349 30 H CB 0.384 30.148 29.762 0.005 0.000 1.432 30 H HN 0.421 nan 8.280 nan 0.000 0.479 31 F N 0.207 120.259 119.950 0.171 0.000 2.507 31 F HA 0.217 4.744 4.527 -0.000 0.000 0.327 31 F C 1.309 177.178 175.800 0.115 0.000 1.068 31 F CA -0.925 57.153 58.000 0.130 0.000 0.965 31 F CB 1.152 40.181 39.000 0.048 0.000 1.192 31 F HN 0.688 nan 8.300 nan 0.000 0.476 32 C N -0.536 118.941 119.300 0.295 0.000 2.527 32 C HA 0.379 4.839 4.460 -0.000 0.000 0.280 32 C C 0.732 175.824 174.990 0.169 0.000 1.353 32 C CA 0.675 59.812 59.018 0.197 0.000 1.749 32 C CB -1.244 26.597 27.740 0.170 0.000 2.088 32 C HN 0.738 nan 8.230 nan 0.000 0.508 33 S N 0.077 115.889 115.700 0.187 0.000 2.651 33 S HA 0.512 4.982 4.470 -0.000 0.000 0.279 33 S C 0.489 175.111 174.600 0.035 0.000 1.148 33 S CA 0.417 58.676 58.200 0.099 0.000 0.837 33 S CB 1.238 64.489 63.200 0.086 0.000 1.138 33 S HN 0.779 nan 8.310 nan 0.000 0.478 34 S N 0.369 116.051 115.700 -0.030 0.000 2.436 34 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 34 S C 1.642 176.169 174.600 -0.121 0.000 1.014 34 S CA 0.833 58.967 58.200 -0.110 0.000 0.950 34 S CB -0.620 62.523 63.200 -0.095 0.000 0.784 34 S HN 0.782 nan 8.310 nan 0.000 0.504 35 K N 0.690 121.053 120.400 -0.062 0.000 2.044 35 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 35 K C 1.646 178.234 176.600 -0.020 0.000 1.049 35 K CA 1.960 58.213 56.287 -0.058 0.000 0.927 35 K CB -0.581 31.876 32.500 -0.072 0.000 0.713 35 K HN 0.528 nan 8.250 nan 0.000 0.443 36 C N 1.088 120.410 119.300 0.037 0.000 2.500 36 C HA 0.096 4.556 4.460 -0.000 0.000 0.273 36 C C 2.072 176.785 174.990 -0.461 0.000 1.428 36 C CA 0.008 58.986 59.018 -0.068 0.000 1.766 36 C CB -0.712 27.195 27.740 0.278 0.000 1.817 36 C HN 0.538 nan 8.230 nan 0.000 0.543 37 E N 1.204 121.125 120.200 -0.465 0.000 2.051 37 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 37 E C 1.476 177.766 176.600 -0.516 0.000 0.979 37 E CA 0.669 56.560 56.400 -0.849 0.000 0.803 37 E CB -0.174 29.102 29.700 -0.707 0.000 0.761 37 E HN 0.621 nan 8.360 nan 0.000 0.451 38 N N 0.999 119.512 118.700 -0.311 0.000 2.571 38 N HA -0.047 4.693 4.740 -0.000 0.000 0.189 38 N C 0.898 176.338 175.510 -0.117 0.000 1.154 38 N CA 0.509 53.443 53.050 -0.194 0.000 0.907 38 N CB 0.028 38.433 38.487 -0.137 0.000 0.977 38 N HN 0.142 nan 8.380 nan 0.000 0.449 39 N N 0.662 119.289 118.700 -0.121 0.000 2.368 39 N HA 0.093 4.833 4.740 -0.000 0.000 0.178 39 N C 1.669 177.209 175.510 0.051 0.000 1.021 39 N CA 0.644 53.716 53.050 0.037 0.000 0.875 39 N CB 0.023 38.646 38.487 0.226 0.000 1.020 39 N HN 0.110 nan 8.380 nan 0.000 0.433 40 A N 0.206 122.974 122.820 -0.087 0.000 2.067 40 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 40 A C 1.144 178.738 177.584 0.017 0.000 1.156 40 A CA 1.027 53.109 52.037 0.075 0.000 0.683 40 A CB -0.085 18.996 19.000 0.135 0.000 0.808 40 A HN 0.119 nan 8.150 nan 0.000 0.455 41 D N -0.222 120.129 120.400 -0.083 0.000 2.378 41 D HA 0.026 4.666 4.640 -0.000 0.000 0.227 41 D C 1.185 177.466 176.300 -0.031 0.000 1.012 41 D CA 0.532 54.481 54.000 -0.084 0.000 0.905 41 D CB 0.131 40.840 40.800 -0.152 0.000 0.895 41 D HN 0.427 nan 8.370 nan 0.000 0.532 42 L N -0.776 120.449 121.223 0.002 0.000 2.640 42 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 42 L C 1.281 178.178 176.870 0.045 0.000 1.123 42 L CA 0.081 54.935 54.840 0.024 0.000 0.900 42 L CB 0.307 42.389 42.059 0.039 0.000 1.146 42 L HN 0.033 nan 8.230 nan 0.000 0.484 43 G N 1.108 109.942 108.800 0.057 0.000 2.147 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 43 G C 0.278 175.227 174.900 0.081 0.000 1.005 43 G CA -0.038 45.100 45.100 0.064 0.000 0.713 43 G HN 0.356 nan 8.290 nan 0.000 0.515 44 R N 0.058 120.629 120.500 0.117 0.000 2.532 44 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 44 R C -0.115 176.275 176.300 0.151 0.000 1.032 44 R CA -0.492 55.687 56.100 0.131 0.000 1.089 44 R CB 0.930 31.334 30.300 0.173 0.000 1.098 44 R HN 0.418 nan 8.270 nan 0.000 0.526 45 E N 0.528 120.766 120.200 0.063 0.000 2.199 45 E HA 0.217 4.567 4.350 -0.000 0.000 0.265 45 E C 0.002 176.494 176.600 -0.181 0.000 0.882 45 E CA -0.464 55.920 56.400 -0.028 0.000 0.759 45 E CB 1.952 31.629 29.700 -0.039 0.000 1.148 45 E HN 0.712 nan 8.360 nan 0.000 0.412 46 A N 3.542 126.090 122.820 -0.454 0.000 2.042 46 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 46 A C 1.820 179.143 177.584 -0.435 0.000 1.167 46 A CA 1.472 53.100 52.037 -0.681 0.000 0.649 46 A CB -0.371 18.021 19.000 -1.014 0.000 0.809 46 A HN 0.571 nan 8.150 nan 0.000 0.457 47 R N -0.479 119.850 120.500 -0.286 0.000 2.189 47 R HA 0.000 4.340 4.340 -0.000 0.000 0.218 47 R C 1.248 177.448 176.300 -0.167 0.000 1.074 47 R CA 1.032 57.010 56.100 -0.204 0.000 0.991 47 R CB -0.321 29.894 30.300 -0.142 0.000 0.883 47 R HN 0.531 nan 8.270 nan 0.000 0.457 48 N N 0.887 119.497 118.700 -0.150 0.000 2.376 48 N HA 0.010 4.750 4.740 -0.000 0.000 0.177 48 N C 0.424 175.869 175.510 -0.109 0.000 1.024 48 N CA 0.560 53.552 53.050 -0.096 0.000 0.893 48 N CB 0.266 38.724 38.487 -0.049 0.000 0.980 48 N HN 0.139 nan 8.380 nan 0.000 0.439 49 L N 1.858 122.957 121.223 -0.207 0.000 2.281 49 L HA 0.146 4.486 4.340 -0.000 0.000 0.285 49 L C 1.266 177.930 176.870 -0.344 0.000 1.074 49 L CA -0.168 54.505 54.840 -0.278 0.000 0.817 49 L CB 0.978 42.700 42.059 -0.562 0.000 1.168 49 L HN -0.014 nan 8.230 nan 0.000 0.434 50 E N 3.629 123.753 120.200 -0.127 0.000 2.338 50 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 50 E C 1.380 177.971 176.600 -0.015 0.000 1.007 50 E CA 0.956 57.321 56.400 -0.059 0.000 0.849 50 E CB 0.101 29.820 29.700 0.031 0.000 0.774 50 E HN 0.791 nan 8.360 nan 0.000 0.506 51 W N 0.639 121.950 121.300 0.018 0.000 2.905 51 W HA 0.175 4.835 4.660 -0.000 0.000 0.251 51 W C 0.079 176.614 176.519 0.028 0.000 1.305 51 W CA 0.045 57.405 57.345 0.025 0.000 1.465 51 W CB -0.445 29.037 29.460 0.036 0.000 1.122 51 W HN -0.284 nan 8.180 nan 0.000 0.659 52 T N 2.995 117.194 114.554 -0.591 0.000 2.817 52 T HA 0.028 4.378 4.350 -0.000 0.000 0.293 52 T C 0.602 175.163 174.700 -0.232 0.000 0.964 52 T CA -0.108 61.665 62.100 -0.545 0.000 1.085 52 T CB 1.505 69.829 68.868 -0.908 0.000 0.921 52 T HN -0.140 nan 8.240 nan 0.000 0.502 53 D N 2.176 122.515 120.400 -0.103 0.000 2.190 53 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 53 D C 2.073 178.310 176.300 -0.106 0.000 0.992 53 D CA 1.359 55.321 54.000 -0.064 0.000 0.854 53 D CB -0.082 40.705 40.800 -0.021 0.000 0.936 53 D HN 0.513 nan 8.370 nan 0.000 0.462 54 T N -0.049 114.406 114.554 -0.164 0.000 2.684 54 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 54 T C 1.907 176.513 174.700 -0.156 0.000 1.036 54 T CA 1.636 63.635 62.100 -0.169 0.000 1.148 54 T CB -0.290 68.435 68.868 -0.239 0.000 0.863 54 T HN 0.241 nan 8.240 nan 0.000 0.436 55 A N 1.020 123.725 122.820 -0.191 0.000 2.119 55 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 55 A C 1.762 179.286 177.584 -0.100 0.000 1.152 55 A CA 0.569 52.514 52.037 -0.153 0.000 0.708 55 A CB -0.143 18.743 19.000 -0.191 0.000 0.805 55 A HN 0.364 nan 8.150 nan 0.000 0.460 56 R N -1.388 119.059 120.500 -0.088 0.000 2.568 56 R HA 0.567 4.907 4.340 -0.000 0.000 0.206 56 R C 0.560 176.835 176.300 -0.041 0.000 1.178 56 R CA 0.373 56.444 56.100 -0.049 0.000 1.040 56 R CB 0.158 30.440 30.300 -0.030 0.000 1.562 56 R HN 0.376 nan 8.270 nan 0.000 0.512 57 G N 0.000 108.784 108.800 -0.027 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 57 G CA 0.000 nan 45.100 nan 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925