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 1co4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVINGVKYA CDSCIKSHKA AQCEHNDRPL KILKPRGRPP TT 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 1 M HA 0.000 4.528 4.480 0.081 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.337 55.300 0.063 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 V N -1.659 118.329 119.914 0.123 0.000 2.962 2 V HA 0.318 4.487 4.120 0.081 0.000 0.313 2 V C -2.217 174.028 176.094 0.251 0.000 1.099 2 V CA -1.248 61.130 62.300 0.131 0.000 0.971 2 V CB 3.951 35.818 31.823 0.073 0.000 1.028 2 V HN 0.444 8.616 8.190 0.169 0.119 0.430 3 V N 2.564 122.593 119.914 0.191 0.000 2.888 3 V HA 0.608 5.116 4.120 0.401 -0.147 0.309 3 V C -1.058 175.142 176.094 0.176 0.000 1.114 3 V CA -1.476 60.963 62.300 0.232 0.000 0.940 3 V CB 3.291 35.184 31.823 0.117 0.000 1.021 3 V HN 0.090 8.347 8.190 0.112 0.000 0.426 4 I N 5.945 126.663 120.570 0.247 0.000 2.478 4 I HA 0.184 4.402 4.170 0.079 0.000 0.287 4 I C -0.431 175.762 176.117 0.126 0.000 1.042 4 I CA -0.976 60.408 61.300 0.139 0.000 1.067 4 I CB 2.424 40.469 38.000 0.075 0.000 1.233 4 I HN 0.555 8.897 8.210 0.397 0.106 0.431 5 N N 7.708 126.451 118.700 0.071 0.000 3.594 5 N HA -0.418 4.345 4.740 0.039 0.000 0.203 5 N C -0.146 175.394 175.510 0.050 0.000 0.298 5 N CA 2.075 55.157 53.050 0.053 0.000 2.288 5 N CB -0.821 37.698 38.487 0.054 0.000 1.381 5 N HN 0.638 9.051 8.380 0.054 0.000 0.377 6 G N -0.761 108.072 108.800 0.055 0.000 4.658 6 G HA2 0.263 4.239 3.960 0.026 0.000 0.279 6 G HA3 0.263 4.235 3.960 0.021 0.000 0.279 6 G C -2.091 172.818 174.900 0.016 0.000 0.997 6 G CA -0.063 45.056 45.100 0.031 0.000 0.765 6 G HN -0.017 8.313 8.290 0.071 0.004 0.442 7 V N 0.015 119.960 119.914 0.052 0.000 2.919 7 V HA 0.322 4.362 4.120 -0.133 0.000 0.316 7 V C -1.747 174.269 176.094 -0.129 0.000 1.077 7 V CA -2.118 60.147 62.300 -0.059 0.000 0.977 7 V CB 2.334 34.184 31.823 0.046 0.000 1.039 7 V HN -0.131 8.005 8.190 0.121 0.127 0.441 8 K N 0.344 120.433 120.400 -0.519 0.000 2.340 8 K HA 0.892 5.335 4.320 -0.021 -0.136 0.244 8 K C -1.077 175.005 176.600 -0.863 0.000 0.973 8 K CA -1.788 54.278 56.287 -0.369 0.000 0.828 8 K CB 3.380 35.783 32.500 -0.162 0.000 1.226 8 K HN 0.475 8.354 8.250 -0.618 0.000 0.437 9 Y N -3.903 116.405 120.300 0.013 0.000 2.725 9 Y HA 0.387 5.031 4.550 0.015 -0.085 0.333 9 Y C -1.611 174.301 175.900 0.020 0.000 1.242 9 Y CA -0.802 57.307 58.100 0.015 0.000 1.059 9 Y CB 5.173 43.640 38.460 0.013 0.000 1.306 9 Y HN 0.677 9.057 8.280 0.166 0.000 0.454 10 A N -4.161 118.776 122.820 0.195 0.000 2.481 10 A HA 0.245 4.640 4.320 0.125 0.000 0.295 10 A C -2.716 174.929 177.584 0.103 0.000 0.986 10 A CA -0.114 51.998 52.037 0.126 0.000 0.617 10 A CB 2.111 21.167 19.000 0.093 0.000 1.364 10 A HN 0.618 8.899 8.150 0.219 0.000 0.452 11 C N -1.953 117.403 119.300 0.094 0.000 2.700 11 C HA 0.281 4.901 4.460 0.059 -0.124 0.397 11 C C 1.275 176.288 174.990 0.038 0.000 1.301 11 C CA -1.265 57.791 59.018 0.063 0.000 2.219 11 C CB 0.507 28.282 27.740 0.058 0.000 2.699 11 C HN 0.558 8.857 8.230 0.115 0.000 0.669 12 D N 1.404 121.815 120.400 0.019 0.000 2.350 12 D HA -0.162 4.490 4.640 0.021 0.000 0.216 12 D C 1.113 177.408 176.300 -0.007 0.000 0.968 12 D CA 2.779 56.785 54.000 0.010 0.000 0.894 12 D CB 0.215 41.019 40.800 0.005 0.000 0.909 12 D HN 0.273 8.653 8.370 0.016 0.000 0.520 13 S N -3.796 111.885 115.700 -0.033 0.000 2.622 13 S HA 0.106 4.549 4.470 -0.044 0.000 0.236 13 S C -1.011 173.558 174.600 -0.053 0.000 0.956 13 S CA 0.783 58.942 58.200 -0.068 0.000 0.971 13 S CB -0.544 62.567 63.200 -0.148 0.000 0.782 13 S HN 0.158 8.391 8.310 -0.036 0.055 0.468 14 C N -1.001 118.301 119.300 0.004 0.000 3.193 14 C HA 0.086 4.564 4.460 0.029 0.000 0.411 14 C C 0.693 175.712 174.990 0.049 0.000 1.682 14 C CA 1.108 60.149 59.018 0.038 0.000 2.131 14 C CB 1.304 29.095 27.740 0.086 0.000 2.471 14 C HN -0.217 7.866 8.230 0.013 0.155 0.546 15 I N 0.691 121.290 120.570 0.048 0.000 2.423 15 I HA -0.405 3.796 4.170 0.051 0.000 0.254 15 I C 0.700 176.841 176.117 0.040 0.000 1.151 15 I CA 3.258 64.585 61.300 0.045 0.000 1.421 15 I CB 0.303 38.327 38.000 0.039 0.000 1.079 15 I HN 0.128 8.368 8.210 0.049 0.000 0.431 16 K N -2.369 118.051 120.400 0.034 0.000 2.356 16 K HA -0.052 4.283 4.320 0.025 0.000 0.195 16 K C -0.279 176.344 176.600 0.039 0.000 1.037 16 K CA 1.276 57.580 56.287 0.028 0.000 1.014 16 K CB 0.128 32.637 32.500 0.015 0.000 0.815 16 K HN -0.043 8.266 8.250 0.029 -0.041 0.507 17 S N -3.034 112.697 115.700 0.051 0.000 2.440 17 S HA -0.026 4.481 4.470 0.060 0.000 0.194 17 S C -0.038 174.662 174.600 0.165 0.000 0.952 17 S CA 1.660 59.904 58.200 0.074 0.000 0.898 17 S CB 1.260 64.486 63.200 0.044 0.000 0.875 17 S HN -0.662 7.487 8.310 0.045 0.188 0.581 18 H N -2.173 116.908 119.070 0.019 0.000 1.796 18 H HA -0.145 4.421 4.556 0.016 0.000 0.115 18 H C 0.424 175.770 175.328 0.031 0.000 0.906 18 H CA 1.378 57.438 56.048 0.020 0.000 0.412 18 H CB -0.441 29.329 29.762 0.014 0.000 0.314 18 H HN 0.299 8.557 8.280 0.086 0.074 0.208 19 K N 0.969 121.256 120.400 -0.190 0.000 2.362 19 K HA -0.238 3.846 4.320 -0.393 0.000 0.202 19 K C 1.083 177.627 176.600 -0.094 0.000 1.045 19 K CA 1.846 58.012 56.287 -0.202 0.000 0.936 19 K CB -0.581 31.901 32.500 -0.031 0.000 0.747 19 K HN 0.430 8.648 8.250 -0.053 0.000 0.467 20 A N -0.931 121.877 122.820 -0.020 0.000 2.054 20 A HA -0.351 3.999 4.320 0.050 0.000 0.223 20 A C 1.873 179.457 177.584 0.001 0.000 1.169 20 A CA 2.555 54.607 52.037 0.025 0.000 0.655 20 A CB -0.967 18.063 19.000 0.050 0.000 0.812 20 A HN -0.445 7.657 8.150 0.003 0.050 0.462 21 A N -1.317 121.480 122.820 -0.038 0.000 2.023 21 A HA -0.299 4.035 4.320 0.024 0.000 0.223 21 A C 1.106 178.677 177.584 -0.021 0.000 1.180 21 A CA 2.585 54.609 52.037 -0.022 0.000 0.659 21 A CB -0.046 18.913 19.000 -0.068 0.000 0.817 21 A HN -0.037 7.916 8.150 -0.096 0.139 0.466 22 Q N -5.337 114.440 119.800 -0.039 0.000 2.163 22 Q HA 0.136 4.463 4.340 -0.022 0.000 0.267 22 Q C -1.025 174.942 176.000 -0.056 0.000 0.833 22 Q CA -0.935 54.845 55.803 -0.038 0.000 1.033 22 Q CB 0.976 29.686 28.738 -0.046 0.000 1.318 22 Q HN 0.034 8.140 8.270 -0.053 0.132 0.396 23 C N 2.290 121.577 119.300 -0.023 0.000 2.597 23 C HA -0.182 4.253 4.460 -0.043 0.000 0.412 23 C C -0.648 174.285 174.990 -0.096 0.000 1.348 23 C CA 1.860 60.868 59.018 -0.017 0.000 1.769 23 C CB -0.039 27.763 27.740 0.104 0.000 2.641 23 C HN -0.291 7.814 8.230 0.002 0.127 0.612 24 E N 5.561 125.600 120.200 -0.268 0.000 2.933 24 E HA 0.144 4.435 4.350 -0.098 0.000 0.175 24 E C -0.986 175.473 176.600 -0.236 0.000 0.932 24 E CA -0.426 55.847 56.400 -0.211 0.000 1.340 24 E CB 0.732 30.318 29.700 -0.192 0.000 1.025 24 E HN 0.305 8.309 8.360 -0.594 0.000 0.461 25 H N 0.437 119.505 119.070 -0.003 0.000 2.603 25 H HA 0.068 4.622 4.556 -0.004 0.000 0.370 25 H C -0.070 175.257 175.328 -0.002 0.000 1.225 25 H CA 0.556 56.602 56.048 -0.003 0.000 1.410 25 H CB 0.690 30.451 29.762 -0.002 0.000 1.495 25 H HN -0.512 7.709 8.280 -0.099 0.000 0.602 26 N N 0.704 119.480 118.700 0.128 0.000 2.652 26 N HA -0.075 4.695 4.740 0.049 0.000 0.226 26 N C -0.028 175.515 175.510 0.056 0.000 1.023 26 N CA 0.324 53.413 53.050 0.064 0.000 1.126 26 N CB 0.785 39.295 38.487 0.038 0.000 1.476 26 N HN 0.137 8.606 8.380 0.149 0.000 0.537 27 D N 1.594 122.022 120.400 0.047 0.000 2.300 27 D HA -0.186 4.465 4.640 0.020 0.000 0.235 27 D C -0.446 175.866 176.300 0.021 0.000 1.338 27 D CA 0.984 54.999 54.000 0.026 0.000 0.903 27 D CB 0.865 41.676 40.800 0.017 0.000 1.180 27 D HN -0.084 8.317 8.370 0.051 0.000 0.485 28 R N -1.431 119.073 120.500 0.006 0.000 1.344 28 R HA -0.137 4.198 4.340 -0.008 0.000 0.438 28 R C -2.414 173.891 176.300 0.009 0.000 1.330 28 R CA 0.047 56.146 56.100 -0.003 0.000 1.237 28 R CB -0.181 30.105 30.300 -0.022 0.000 3.375 28 R HN 0.178 8.450 8.270 0.004 0.000 0.516 29 P HA 0.102 4.531 4.420 0.015 0.000 0.276 29 P C -1.487 175.830 177.300 0.027 0.000 1.230 29 P CA -0.514 62.595 63.100 0.015 0.000 0.776 29 P CB 0.619 32.326 31.700 0.012 0.000 0.888 30 L N 3.381 124.626 121.223 0.036 0.000 2.416 30 L HA 0.116 4.599 4.340 0.062 -0.106 0.262 30 L C -0.259 176.658 176.870 0.078 0.000 1.093 30 L CA -0.892 53.983 54.840 0.059 0.000 0.801 30 L CB 2.127 44.217 42.059 0.052 0.000 1.191 30 L HN 0.158 8.405 8.230 0.028 0.000 0.459 31 K N 0.567 121.038 120.400 0.117 0.000 2.522 31 K HA 0.315 4.707 4.320 0.120 0.000 0.275 31 K C -2.289 174.436 176.600 0.207 0.000 1.006 31 K CA -1.343 55.019 56.287 0.125 0.000 0.890 31 K CB 4.474 37.014 32.500 0.067 0.000 1.475 31 K HN 0.461 8.695 8.250 0.135 0.097 0.441 32 I N -1.630 119.015 120.570 0.125 0.000 3.100 32 I HA 1.017 5.202 4.170 -0.195 -0.133 0.312 32 I C -1.985 174.022 176.117 -0.183 0.000 1.063 32 I CA -3.074 58.171 61.300 -0.093 0.000 1.031 32 I CB 2.537 40.495 38.000 -0.069 0.000 1.243 32 I HN 0.152 8.412 8.210 0.083 0.000 0.483 33 L N 0.667 121.681 121.223 -0.348 0.000 3.075 33 L HA 0.329 4.584 4.340 -0.142 0.000 0.274 33 L C -2.616 174.117 176.870 -0.228 0.000 1.006 33 L CA 0.660 55.379 54.840 -0.202 0.000 0.972 33 L CB 4.132 46.123 42.059 -0.114 0.000 1.515 33 L HN 0.629 8.404 8.230 -0.648 0.067 0.402 34 K N -1.301 119.020 120.400 -0.132 0.000 2.469 34 K HA 0.441 4.687 4.320 -0.124 0.000 0.268 34 K C -2.363 174.200 176.600 -0.062 0.000 1.027 34 K CA -2.723 53.502 56.287 -0.104 0.000 0.893 34 K CB 2.247 34.694 32.500 -0.089 0.000 1.460 34 K HN -0.017 8.175 8.250 -0.096 0.000 0.449 35 P HA 0.003 4.407 4.420 -0.025 0.000 0.252 35 P C -0.723 176.562 177.300 -0.024 0.000 1.727 35 P CA -0.093 62.990 63.100 -0.028 0.000 1.134 35 P CB -0.990 30.697 31.700 -0.021 0.000 1.876 36 R N 0.211 120.697 120.500 -0.024 0.000 3.169 36 R HA -0.381 3.947 4.340 -0.020 0.000 0.589 36 R C -1.004 175.284 176.300 -0.021 0.000 0.903 36 R CA 0.995 57.083 56.100 -0.020 0.000 1.755 36 R CB -0.439 29.852 30.300 -0.015 0.000 1.999 36 R HN -0.089 8.145 8.270 -0.026 0.019 0.586 37 G N -0.309 108.481 108.800 -0.018 0.000 3.128 37 G HA2 0.010 3.960 3.960 -0.016 0.000 0.158 37 G HA3 0.010 3.959 3.960 -0.019 0.000 0.158 37 G C -1.711 173.182 174.900 -0.013 0.000 1.289 37 G CA 0.264 45.355 45.100 -0.017 0.000 0.829 37 G HN 0.218 8.498 8.290 -0.016 0.000 0.618 38 R N 0.030 120.523 120.500 -0.012 0.000 1.516 38 R HA -0.030 4.305 4.340 -0.009 0.000 0.427 38 R C -2.795 173.500 176.300 -0.008 0.000 1.308 38 R CA -0.501 55.593 56.100 -0.010 0.000 1.110 38 R CB -1.505 28.790 30.300 -0.009 0.000 3.153 38 R HN -0.195 8.067 8.270 -0.013 0.000 0.525 39 P HA 0.271 4.687 4.420 -0.006 0.000 0.274 39 P C -1.479 175.818 177.300 -0.005 0.000 1.246 39 P CA -1.067 62.030 63.100 -0.006 0.000 0.795 39 P CB 0.010 31.707 31.700 -0.005 0.000 1.006 40 P HA 0.039 4.457 4.420 -0.004 0.000 0.225 40 P C -0.507 176.791 177.300 -0.003 0.000 1.156 40 P CA 1.261 64.359 63.100 -0.004 0.000 0.787 40 P CB 0.505 32.204 31.700 -0.003 0.000 0.802 41 T N -3.353 111.199 114.554 -0.003 0.000 3.463 41 T HA 0.141 4.490 4.350 -0.003 0.000 0.203 41 T C -0.030 174.669 174.700 -0.003 0.000 0.955 41 T CA -0.148 61.950 62.100 -0.003 0.000 1.230 41 T CB 1.434 70.301 68.868 -0.002 0.000 1.392 41 T HN -0.445 7.769 8.240 -0.003 0.024 0.361 42 T N 0.000 114.552 114.554 -0.003 0.000 3.816 42 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 42 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 42 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 42 T HN 0.000 8.238 8.240 -0.003 0.000 0.658