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 2f93_1_B DATA FIRST_RESID 29 DATA SEQUENCE VGALTVLFGA IAYGEVTAAA ATGDAAAVQE AAVSAILGLI ILLGINLGLV DATA SEQUENCE A 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.094 176.094 0.001 0.000 1.182 29 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 29 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 30 G N 1.120 109.922 108.800 0.004 0.000 2.421 30 G HA2 0.018 3.978 3.960 0.000 0.000 0.216 30 G HA3 0.018 3.978 3.960 0.000 0.000 0.216 30 G C 1.666 176.576 174.900 0.017 0.000 1.171 30 G CA 1.993 47.098 45.100 0.008 0.000 0.775 30 G HN 1.272 nan 8.290 nan 0.000 0.543 31 A N 0.547 123.377 122.820 0.017 0.000 1.902 31 A HA 0.085 4.405 4.320 0.000 0.000 0.217 31 A C 2.461 180.067 177.584 0.037 0.000 1.181 31 A CA 1.322 53.373 52.037 0.023 0.000 0.623 31 A CB -0.451 18.560 19.000 0.019 0.000 0.818 31 A HN 0.351 nan 8.150 nan 0.000 0.443 32 L N -0.709 120.536 121.223 0.037 0.000 2.046 32 L HA -0.177 4.163 4.340 0.000 0.000 0.208 32 L C 2.785 179.709 176.870 0.090 0.000 1.077 32 L CA 1.801 56.675 54.840 0.056 0.000 0.747 32 L CB -0.962 41.117 42.059 0.033 0.000 0.896 32 L HN 0.355 nan 8.230 nan 0.000 0.432 33 T N -0.636 113.955 114.554 0.063 0.000 2.759 33 T HA -0.152 4.198 4.350 0.000 0.000 0.269 33 T C 1.958 176.734 174.700 0.127 0.000 1.042 33 T CA 1.316 63.467 62.100 0.086 0.000 1.140 33 T CB -0.183 68.708 68.868 0.039 0.000 0.864 33 T HN 0.084 nan 8.240 nan 0.000 0.455 34 V N 1.316 121.279 119.914 0.081 0.000 2.453 34 V HA -0.056 4.064 4.120 0.000 0.000 0.247 34 V C 2.325 178.464 176.094 0.076 0.000 1.048 34 V CA 1.023 63.361 62.300 0.063 0.000 1.049 34 V CB -0.608 31.235 31.823 0.033 0.000 0.672 34 V HN 0.323 nan 8.190 nan 0.000 0.457 35 L N -0.256 121.021 121.223 0.090 0.000 2.017 35 L HA -0.126 4.214 4.340 0.000 0.000 0.208 35 L C 2.159 179.094 176.870 0.110 0.000 1.073 35 L CA 2.027 56.918 54.840 0.085 0.000 0.745 35 L CB -0.869 41.241 42.059 0.085 0.000 0.894 35 L HN 0.315 nan 8.230 nan 0.000 0.432 36 F N 0.405 120.366 119.950 0.019 0.000 2.134 36 F HA -0.041 4.486 4.527 0.000 0.000 0.299 36 F C 2.202 178.022 175.800 0.033 0.000 1.097 36 F CA 1.670 59.683 58.000 0.022 0.000 1.264 36 F CB -0.858 38.152 39.000 0.016 0.000 1.001 36 F HN 0.154 nan 8.300 nan 0.000 0.479 37 G N -0.372 108.517 108.800 0.148 0.000 2.418 37 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 37 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 37 G C 1.831 176.741 174.900 0.016 0.000 1.158 37 G CA 0.815 45.956 45.100 0.068 0.000 0.771 37 G HN 0.592 nan 8.290 nan 0.000 0.545 38 A N 0.707 123.542 122.820 0.025 0.000 1.902 38 A HA 0.047 4.367 4.320 0.000 0.000 0.217 38 A C 2.405 180.008 177.584 0.031 0.000 1.181 38 A CA 1.303 53.376 52.037 0.059 0.000 0.623 38 A CB -0.347 18.680 19.000 0.045 0.000 0.818 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 I N -0.281 120.242 120.570 -0.078 0.000 2.179 39 I HA -0.281 3.889 4.170 0.000 0.000 0.242 39 I C 2.984 178.987 176.117 -0.190 0.000 1.088 39 I CA 1.086 62.298 61.300 -0.147 0.000 1.357 39 I CB -0.342 37.522 38.000 -0.228 0.000 1.051 39 I HN 0.357 nan 8.210 nan 0.000 0.409 40 A N 0.138 122.788 122.820 -0.283 0.000 1.902 40 A HA -0.292 4.028 4.320 0.000 0.000 0.217 40 A C 2.314 179.868 177.584 -0.051 0.000 1.181 40 A CA 1.652 53.558 52.037 -0.219 0.000 0.623 40 A CB -1.073 17.785 19.000 -0.238 0.000 0.818 40 A HN 0.532 nan 8.150 nan 0.000 0.443 41 Y N 1.039 121.274 120.300 -0.108 0.000 2.181 41 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 41 Y C 2.410 178.274 175.900 -0.059 0.000 1.146 41 Y CA 1.283 59.345 58.100 -0.063 0.000 1.164 41 Y CB -0.884 37.549 38.460 -0.044 0.000 0.982 41 Y HN 0.212 nan 8.280 nan 0.000 0.515 42 G N -0.059 108.657 108.800 -0.140 0.000 2.442 42 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 42 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 42 G C 1.545 176.319 174.900 -0.210 0.000 1.141 42 G CA 1.070 46.043 45.100 -0.212 0.000 0.763 42 G HN 0.521 nan 8.290 nan 0.000 0.554 43 E N -0.077 120.029 120.200 -0.157 0.000 2.072 43 E HA -0.061 4.289 4.350 0.000 0.000 0.190 43 E C 2.791 179.312 176.600 -0.132 0.000 0.982 43 E CA 0.855 57.180 56.400 -0.125 0.000 0.803 43 E CB -0.166 29.475 29.700 -0.099 0.000 0.755 43 E HN 0.308 nan 8.360 nan 0.000 0.453 44 V N 1.423 121.252 119.914 -0.142 0.000 2.332 44 V HA -0.257 3.863 4.120 0.000 0.000 0.248 44 V C 2.350 178.339 176.094 -0.174 0.000 1.055 44 V CA 2.178 64.407 62.300 -0.119 0.000 1.038 44 V CB -0.733 31.052 31.823 -0.064 0.000 0.651 44 V HN 0.324 nan 8.190 nan 0.000 0.450 45 T N 0.221 114.580 114.554 -0.324 0.000 2.777 45 T HA -0.116 4.234 4.350 0.000 0.000 0.266 45 T C 2.049 176.637 174.700 -0.187 0.000 1.040 45 T CA 1.504 63.412 62.100 -0.321 0.000 1.141 45 T CB -0.390 68.153 68.868 -0.541 0.000 0.868 45 T HN 0.571 nan 8.240 nan 0.000 0.444 46 A N 1.450 124.169 122.820 -0.168 0.000 1.902 46 A HA 0.185 4.505 4.320 0.000 0.000 0.217 46 A C 2.636 180.171 177.584 -0.081 0.000 1.181 46 A CA 1.746 53.718 52.037 -0.109 0.000 0.623 46 A CB -1.057 17.886 19.000 -0.096 0.000 0.818 46 A HN 0.497 nan 8.150 nan 0.000 0.443 47 A N -0.153 122.619 122.820 -0.081 0.000 1.933 47 A HA 0.179 4.499 4.320 0.000 0.000 0.218 47 A C 2.469 180.024 177.584 -0.049 0.000 1.175 47 A CA 1.963 53.966 52.037 -0.056 0.000 0.628 47 A CB -0.927 18.042 19.000 -0.050 0.000 0.814 47 A HN 1.041 nan 8.150 nan 0.000 0.444 48 A N -0.112 122.672 122.820 -0.060 0.000 1.933 48 A HA 0.196 4.516 4.320 0.000 0.000 0.218 48 A C 2.378 179.938 177.584 -0.040 0.000 1.175 48 A CA 1.755 53.765 52.037 -0.046 0.000 0.628 48 A CB -0.894 18.075 19.000 -0.052 0.000 0.814 48 A HN 1.113 nan 8.150 nan 0.000 0.444 49 A N -0.264 122.527 122.820 -0.049 0.000 2.178 49 A HA -0.042 4.278 4.320 0.000 0.000 0.218 49 A C 2.229 179.795 177.584 -0.030 0.000 1.157 49 A CA 2.177 54.191 52.037 -0.039 0.000 0.689 49 A CB -1.028 17.944 19.000 -0.046 0.000 0.787 49 A HN 0.764 nan 8.150 nan 0.000 0.465 50 T N -5.245 109.292 114.554 -0.029 0.000 3.044 50 T HA 0.377 4.727 4.350 0.000 0.000 0.255 50 T C 1.553 176.242 174.700 -0.017 0.000 1.073 50 T CA 1.189 63.275 62.100 -0.022 0.000 1.125 50 T CB -0.031 68.823 68.868 -0.022 0.000 0.908 50 T HN 1.621 nan 8.240 nan 0.000 0.480 51 G N 1.174 109.963 108.800 -0.018 0.000 2.157 51 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 51 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 51 G C -0.244 174.649 174.900 -0.011 0.000 0.982 51 G CA 0.110 45.202 45.100 -0.013 0.000 0.650 51 G HN 0.690 nan 8.290 nan 0.000 0.527 52 D N 0.779 121.171 120.400 -0.013 0.000 2.396 52 D HA 0.623 5.264 4.640 0.000 0.000 0.225 52 D C 1.559 177.853 176.300 -0.010 0.000 1.121 52 D CA 0.380 54.373 54.000 -0.010 0.000 0.853 52 D CB 1.000 41.793 40.800 -0.011 0.000 1.043 52 D HN 0.298 nan 8.370 nan 0.000 0.500 53 A N 4.005 126.821 122.820 -0.007 0.000 1.940 53 A HA -0.145 4.176 4.320 0.000 0.000 0.219 53 A C 2.090 179.671 177.584 -0.004 0.000 1.176 53 A CA 1.900 53.934 52.037 -0.005 0.000 0.631 53 A CB -0.340 18.659 19.000 -0.002 0.000 0.814 53 A HN 0.642 nan 8.150 nan 0.000 0.446 54 A N -0.197 122.620 122.820 -0.004 0.000 1.902 54 A HA 0.160 4.480 4.320 0.000 0.000 0.217 54 A C 2.503 180.084 177.584 -0.006 0.000 1.181 54 A CA 2.067 54.102 52.037 -0.004 0.000 0.623 54 A CB -0.983 18.015 19.000 -0.003 0.000 0.818 54 A HN 1.068 nan 8.150 nan 0.000 0.443 55 A N -0.567 122.247 122.820 -0.009 0.000 1.902 55 A HA 0.016 4.336 4.320 0.000 0.000 0.217 55 A C 2.213 179.788 177.584 -0.016 0.000 1.181 55 A CA 1.769 53.798 52.037 -0.013 0.000 0.623 55 A CB -0.871 18.119 19.000 -0.017 0.000 0.818 55 A HN 0.396 nan 8.150 nan 0.000 0.443 56 V N 0.116 120.021 119.914 -0.015 0.000 2.358 56 V HA -0.308 3.812 4.120 0.000 0.000 0.246 56 V C 2.713 178.803 176.094 -0.007 0.000 1.047 56 V CA 2.233 64.523 62.300 -0.016 0.000 1.035 56 V CB -0.873 30.942 31.823 -0.013 0.000 0.658 56 V HN 0.799 nan 8.190 nan 0.000 0.452 57 Q N 0.134 119.932 119.800 -0.003 0.000 2.084 57 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 57 Q C 2.194 178.196 176.000 0.004 0.000 0.978 57 Q CA 2.117 57.922 55.803 0.003 0.000 0.844 57 Q CB -0.104 28.636 28.738 0.003 0.000 0.898 57 Q HN 0.736 nan 8.270 nan 0.000 0.426 58 E N 0.043 120.243 120.200 -0.000 0.000 2.051 58 E HA -0.192 4.158 4.350 0.000 0.000 0.192 58 E C 1.953 178.553 176.600 0.000 0.000 0.991 58 E CA 1.017 57.418 56.400 0.001 0.000 0.799 58 E CB -0.161 29.538 29.700 -0.003 0.000 0.748 58 E HN 0.506 nan 8.360 nan 0.000 0.449 59 A N 1.286 124.102 122.820 -0.008 0.000 1.969 59 A HA -0.069 4.251 4.320 0.000 0.000 0.218 59 A C 2.321 179.903 177.584 -0.003 0.000 1.169 59 A CA 1.576 53.604 52.037 -0.015 0.000 0.635 59 A CB -0.449 18.531 19.000 -0.033 0.000 0.810 59 A HN 0.288 nan 8.150 nan 0.000 0.445 60 A N -0.653 122.170 122.820 0.006 0.000 1.897 60 A HA 0.082 4.402 4.320 0.000 0.000 0.215 60 A C 2.177 179.779 177.584 0.030 0.000 1.181 60 A CA 1.540 53.589 52.037 0.020 0.000 0.620 60 A CB -0.792 18.220 19.000 0.021 0.000 0.821 60 A HN 0.345 nan 8.150 nan 0.000 0.443 61 V N -0.178 119.751 119.914 0.025 0.000 2.427 61 V HA -0.200 3.921 4.120 0.000 0.000 0.248 61 V C 2.824 178.943 176.094 0.041 0.000 1.051 61 V CA 2.234 64.552 62.300 0.030 0.000 1.048 61 V CB -0.666 31.170 31.823 0.022 0.000 0.666 61 V HN 0.678 nan 8.190 nan 0.000 0.456 62 S N 0.142 115.865 115.700 0.037 0.000 2.356 62 S HA -0.196 4.275 4.470 0.000 0.000 0.223 62 S C 2.153 176.804 174.600 0.085 0.000 1.032 62 S CA 1.726 59.956 58.200 0.051 0.000 1.005 62 S CB -0.327 62.891 63.200 0.030 0.000 0.867 62 S HN 0.604 nan 8.310 nan 0.000 0.449 63 A N 1.329 124.187 122.820 0.064 0.000 1.902 63 A HA 0.025 4.345 4.320 0.000 0.000 0.217 63 A C 2.157 179.834 177.584 0.155 0.000 1.181 63 A CA 1.538 53.630 52.037 0.092 0.000 0.623 63 A CB -0.782 18.242 19.000 0.041 0.000 0.818 63 A HN 0.636 nan 8.150 nan 0.000 0.443 64 I N -0.394 120.237 120.570 0.101 0.000 2.142 64 I HA -0.255 3.916 4.170 0.000 0.000 0.240 64 I C 2.400 178.570 176.117 0.088 0.000 1.078 64 I CA 1.204 62.557 61.300 0.089 0.000 1.343 64 I CB -0.391 37.643 38.000 0.057 0.000 1.046 64 I HN 0.280 nan 8.210 nan 0.000 0.405 65 L N 0.434 121.704 121.223 0.078 0.000 2.083 65 L HA -0.149 4.191 4.340 0.000 0.000 0.209 65 L C 2.687 179.601 176.870 0.073 0.000 1.083 65 L CA 1.561 56.437 54.840 0.060 0.000 0.752 65 L CB -1.195 40.894 42.059 0.051 0.000 0.899 65 L HN 0.345 nan 8.230 nan 0.000 0.433 66 G N 0.107 108.999 108.800 0.154 0.000 2.418 66 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 66 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 66 G C 1.643 176.538 174.900 -0.008 0.000 1.158 66 G CA 0.521 45.746 45.100 0.208 0.000 0.771 66 G HN 0.218 nan 8.290 nan 0.000 0.545 67 L N 0.082 121.401 121.223 0.160 0.000 2.083 67 L HA -0.004 4.336 4.340 0.000 0.000 0.209 67 L C 2.859 179.693 176.870 -0.061 0.000 1.083 67 L CA 0.608 55.462 54.840 0.023 0.000 0.752 67 L CB -0.288 41.863 42.059 0.154 0.000 0.899 67 L HN 0.220 nan 8.230 nan 0.000 0.433 68 I N -0.241 120.320 120.570 -0.015 0.000 2.179 68 I HA -0.328 3.843 4.170 0.000 0.000 0.242 68 I C 2.394 178.474 176.117 -0.061 0.000 1.088 68 I CA 1.525 62.810 61.300 -0.026 0.000 1.357 68 I CB -0.231 37.767 38.000 -0.004 0.000 1.051 68 I HN 0.180 nan 8.210 nan 0.000 0.409 69 I N 0.198 120.723 120.570 -0.076 0.000 2.286 69 I HA -0.291 3.879 4.170 0.000 0.000 0.248 69 I C 2.524 178.550 176.117 -0.152 0.000 1.115 69 I CA 1.105 62.349 61.300 -0.093 0.000 1.392 69 I CB -0.244 37.708 38.000 -0.079 0.000 1.065 69 I HN 0.240 nan 8.210 nan 0.000 0.418 70 L N 0.545 121.611 121.223 -0.262 0.000 2.079 70 L HA -0.211 4.129 4.340 0.000 0.000 0.210 70 L C 2.238 179.005 176.870 -0.173 0.000 1.081 70 L CA 1.631 56.281 54.840 -0.317 0.000 0.752 70 L CB -0.467 41.264 42.059 -0.547 0.000 0.896 70 L HN 0.177 nan 8.230 nan 0.000 0.433 71 L N -0.594 120.555 121.223 -0.124 0.000 2.056 71 L HA 0.019 4.359 4.340 0.000 0.000 0.207 71 L C 2.336 179.168 176.870 -0.062 0.000 1.078 71 L CA 2.012 56.807 54.840 -0.074 0.000 0.749 71 L CB -1.318 40.711 42.059 -0.050 0.000 0.901 71 L HN 0.256 nan 8.230 nan 0.000 0.433 72 G N -0.073 108.689 108.800 -0.063 0.000 2.440 72 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 72 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 72 G C 1.606 176.476 174.900 -0.050 0.000 1.154 72 G CA 1.291 46.362 45.100 -0.048 0.000 0.767 72 G HN 0.485 nan 8.290 nan 0.000 0.552 73 I N 0.963 121.492 120.570 -0.068 0.000 2.142 73 I HA -0.184 3.987 4.170 0.000 0.000 0.240 73 I C 2.565 178.651 176.117 -0.051 0.000 1.078 73 I CA 0.982 62.245 61.300 -0.062 0.000 1.343 73 I CB -0.326 37.625 38.000 -0.083 0.000 1.046 73 I HN 0.090 nan 8.210 nan 0.000 0.405 74 N N 0.879 119.544 118.700 -0.059 0.000 2.104 74 N HA -0.168 4.572 4.740 0.000 0.000 0.190 74 N C 1.850 177.341 175.510 -0.032 0.000 1.024 74 N CA 1.359 54.383 53.050 -0.044 0.000 0.853 74 N CB -0.408 38.051 38.487 -0.046 0.000 1.008 74 N HN 0.178 nan 8.380 nan 0.000 0.424 75 L N 0.903 122.107 121.223 -0.032 0.000 2.046 75 L HA -0.020 4.320 4.340 0.000 0.000 0.208 75 L C 2.433 179.291 176.870 -0.021 0.000 1.077 75 L CA 1.517 56.342 54.840 -0.024 0.000 0.747 75 L CB -1.249 40.796 42.059 -0.023 0.000 0.896 75 L HN 0.169 nan 8.230 nan 0.000 0.432 76 G N -0.950 107.836 108.800 -0.023 0.000 2.418 76 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 76 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 76 G C 1.638 176.528 174.900 -0.017 0.000 1.158 76 G CA 0.877 45.966 45.100 -0.019 0.000 0.771 76 G HN 0.322 nan 8.290 nan 0.000 0.545 77 L N 0.920 122.132 121.223 -0.019 0.000 2.017 77 L HA -0.039 4.301 4.340 0.000 0.000 0.208 77 L C 2.939 179.801 176.870 -0.013 0.000 1.073 77 L CA 1.561 56.392 54.840 -0.015 0.000 0.745 77 L CB -0.662 41.386 42.059 -0.017 0.000 0.894 77 L HN 0.086 nan 8.230 nan 0.000 0.432 78 V N 0.382 120.288 119.914 -0.013 0.000 2.287 78 V HA -0.210 3.910 4.120 0.000 0.000 0.248 78 V C 1.942 178.030 176.094 -0.009 0.000 1.053 78 V CA 1.123 63.417 62.300 -0.011 0.000 1.027 78 V CB -1.557 30.259 31.823 -0.011 0.000 0.646 78 V HN 0.586 nan 8.190 nan 0.000 0.447 79 A N 0.000 122.814 122.820 -0.010 0.000 2.254 79 A HA 0.000 4.320 4.320 0.000 0.000 0.244 79 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 79 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 79 A HN 0.000 nan 8.150 nan 0.000 0.486