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 2vum_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.588 177.584 0.007 0.000 1.274 25 A CA 0.000 52.041 52.037 0.007 0.000 0.836 25 A CB 0.000 19.003 19.000 0.005 0.000 0.831 26 T N -0.008 114.552 114.554 0.010 0.000 0.541 26 T HA 0.138 4.488 4.350 -0.000 0.000 0.774 26 T C -0.550 174.158 174.700 0.014 0.000 0.992 26 T CA 1.013 63.119 62.100 0.011 0.000 4.077 26 T CB -1.084 67.787 68.868 0.005 0.000 2.303 26 T HN 2.191 nan 8.240 nan 0.000 0.398 27 L N -0.464 120.771 121.223 0.021 0.000 2.591 27 L HA 0.732 5.072 4.340 -0.000 0.000 0.257 27 L C 0.004 176.904 176.870 0.050 0.000 0.935 27 L CA -1.225 53.633 54.840 0.031 0.000 0.873 27 L CB 1.745 43.827 42.059 0.038 0.000 1.397 27 L HN 0.519 nan 8.230 nan 0.000 0.414 28 K N 1.003 121.437 120.400 0.057 0.000 2.386 28 K HA 0.380 4.700 4.320 -0.000 0.000 0.237 28 K C -0.347 176.487 176.600 0.390 0.000 1.122 28 K CA 0.319 56.673 56.287 0.111 0.000 0.838 28 K CB 0.471 32.896 32.500 -0.125 0.000 1.364 28 K HN 0.554 nan 8.250 nan 0.000 0.440 29 Y N 0.591 120.896 120.300 0.008 0.000 2.549 29 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 29 Y C 0.395 176.301 175.900 0.009 0.000 1.053 29 Y CA -1.315 56.790 58.100 0.009 0.000 1.105 29 Y CB 1.884 40.349 38.460 0.009 0.000 1.258 29 Y HN -0.106 nan 8.280 nan 0.000 0.478 30 I N 0.785 121.453 120.570 0.164 0.000 3.067 30 I HA 0.382 4.552 4.170 -0.000 0.000 0.312 30 I C -0.915 175.247 176.117 0.075 0.000 1.073 30 I CA -0.948 60.407 61.300 0.092 0.000 1.016 30 I CB 2.227 40.259 38.000 0.054 0.000 1.227 30 I HN 0.545 nan 8.210 nan 0.000 0.456 31 C N 1.629 120.962 119.300 0.055 0.000 2.376 31 C HA 0.667 5.127 4.460 -0.000 0.000 0.335 31 C C 1.671 176.676 174.990 0.026 0.000 1.229 31 C CA -0.249 58.798 59.018 0.048 0.000 1.867 31 C CB 0.857 28.629 27.740 0.054 0.000 2.319 31 C HN 0.950 nan 8.230 nan 0.000 0.515 32 A N 3.122 125.952 122.820 0.016 0.000 2.131 32 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 32 A C 1.630 179.202 177.584 -0.020 0.000 1.158 32 A CA 2.179 54.210 52.037 -0.009 0.000 0.665 32 A CB -0.243 18.743 19.000 -0.024 0.000 0.795 32 A HN 0.983 nan 8.150 nan 0.000 0.460 33 E N -1.583 118.611 120.200 -0.011 0.000 2.941 33 E HA 0.077 4.427 4.350 -0.000 0.000 0.180 33 E C 0.734 177.337 176.600 0.004 0.000 1.130 33 E CA 0.211 56.601 56.400 -0.016 0.000 1.243 33 E CB -0.055 29.626 29.700 -0.032 0.000 1.582 33 E HN 0.576 nan 8.360 nan 0.000 0.499 34 C N 3.343 122.655 119.300 0.020 0.000 2.896 34 C HA 0.332 4.792 4.460 -0.000 0.000 0.499 34 C C 0.982 175.987 174.990 0.025 0.000 1.022 34 C CA -1.355 57.677 59.018 0.024 0.000 1.127 34 C CB -2.292 25.469 27.740 0.034 0.000 1.452 34 C HN 0.250 nan 8.230 nan 0.000 0.580 35 S N 1.735 117.446 115.700 0.019 0.000 3.219 35 S HA 0.160 4.630 4.470 -0.000 0.000 0.278 35 S C 0.405 175.019 174.600 0.024 0.000 1.024 35 S CA 0.396 58.608 58.200 0.021 0.000 1.528 35 S CB -1.109 62.100 63.200 0.015 0.000 1.548 35 S HN 1.163 nan 8.310 nan 0.000 0.596 36 S N 1.759 117.477 115.700 0.030 0.000 2.566 36 S HA 0.410 4.880 4.470 -0.000 0.000 0.324 36 S C -0.361 174.259 174.600 0.034 0.000 1.081 36 S CA -1.175 57.042 58.200 0.028 0.000 1.105 36 S CB 0.666 63.881 63.200 0.025 0.000 0.981 36 S HN 0.571 nan 8.310 nan 0.000 0.464 37 K N 2.437 122.856 120.400 0.032 0.000 2.477 37 K HA -0.006 4.314 4.320 -0.000 0.000 0.275 37 K C 0.003 176.620 176.600 0.028 0.000 1.054 37 K CA -0.028 56.280 56.287 0.036 0.000 1.135 37 K CB 0.166 32.681 32.500 0.027 0.000 0.854 37 K HN 0.536 nan 8.250 nan 0.000 0.484 38 L N 1.869 123.113 121.223 0.036 0.000 2.591 38 L HA 0.367 4.707 4.340 -0.000 0.000 0.197 38 L C -0.328 176.518 176.870 -0.040 0.000 1.537 38 L CA 0.495 55.339 54.840 0.008 0.000 3.045 38 L CB 0.424 42.501 42.059 0.030 0.000 2.859 38 L HN 0.803 nan 8.230 nan 0.000 0.957 39 S N -1.284 114.347 115.700 -0.116 0.000 2.714 39 S HA 0.197 4.667 4.470 -0.000 0.000 0.489 39 S C -1.160 173.303 174.600 -0.229 0.000 0.726 39 S CA -0.120 57.955 58.200 -0.209 0.000 1.532 39 S CB -1.174 61.957 63.200 -0.115 0.000 1.117 39 S HN 0.510 nan 8.310 nan 0.000 0.326 40 L N 2.754 123.762 121.223 -0.358 0.000 2.579 40 L HA 0.948 5.288 4.340 -0.000 0.000 0.242 40 L C -0.198 176.541 176.870 -0.218 0.000 1.115 40 L CA -0.398 54.298 54.840 -0.239 0.000 1.066 40 L CB 1.754 43.696 42.059 -0.195 0.000 1.588 40 L HN 1.095 nan 8.230 nan 0.000 0.391 41 S N -1.302 114.320 115.700 -0.129 0.000 2.645 41 S HA 0.448 4.918 4.470 -0.000 0.000 0.268 41 S C -1.338 173.244 174.600 -0.030 0.000 1.110 41 S CA -1.162 56.995 58.200 -0.072 0.000 0.823 41 S CB 1.281 64.447 63.200 -0.056 0.000 1.091 41 S HN 0.517 nan 8.310 nan 0.000 0.466 42 R N 0.999 121.495 120.500 -0.005 0.000 2.465 42 R HA 0.093 4.433 4.340 -0.000 0.000 0.273 42 R C 0.969 177.269 176.300 0.001 0.000 0.952 42 R CA 1.502 57.605 56.100 0.006 0.000 1.103 42 R CB -0.698 29.607 30.300 0.007 0.000 0.861 42 R HN 0.967 nan 8.270 nan 0.000 0.425 43 T N -0.324 114.234 114.554 0.007 0.000 9.749 43 T HA -0.223 4.127 4.350 -0.000 0.000 0.394 43 T C 0.453 175.153 174.700 0.001 0.000 1.620 43 T CA 1.858 63.960 62.100 0.004 0.000 2.556 43 T CB -0.818 68.051 68.868 0.002 0.000 2.856 43 T HN 0.749 nan 8.240 nan 0.000 1.165 44 D N 2.177 122.573 120.400 -0.006 0.000 2.370 44 D HA 0.410 5.050 4.640 -0.000 0.000 0.256 44 D C 1.082 177.380 176.300 -0.004 0.000 1.197 44 D CA 1.141 55.134 54.000 -0.011 0.000 0.922 44 D CB -0.635 40.149 40.800 -0.026 0.000 0.911 44 D HN 1.070 nan 8.370 nan 0.000 0.517 45 A N -1.136 121.688 122.820 0.006 0.000 3.112 45 A HA -0.212 4.108 4.320 -0.000 0.000 0.660 45 A C -0.013 177.587 177.584 0.027 0.000 0.470 45 A CA -0.018 52.027 52.037 0.013 0.000 0.194 45 A CB -0.479 18.525 19.000 0.008 0.000 3.812 45 A HN 0.154 nan 8.150 nan 0.000 0.537 46 V N 2.041 121.977 119.914 0.036 0.000 2.562 46 V HA 0.421 4.541 4.120 -0.000 0.000 0.274 46 V C 0.700 176.827 176.094 0.054 0.000 1.075 46 V CA 0.443 62.779 62.300 0.059 0.000 1.204 46 V CB -0.158 31.703 31.823 0.064 0.000 1.478 46 V HN 0.861 nan 8.190 nan 0.000 0.622 47 R N -0.197 120.330 120.500 0.044 0.000 3.415 47 R HA 0.774 5.114 4.340 -0.000 0.000 0.229 47 R C -0.991 175.337 176.300 0.046 0.000 1.651 47 R CA -0.426 55.697 56.100 0.039 0.000 0.998 47 R CB 1.604 31.915 30.300 0.018 0.000 1.805 47 R HN 0.428 nan 8.270 nan 0.000 0.534 48 C N 0.297 119.619 119.300 0.036 0.000 3.080 48 C HA 0.382 4.842 4.460 -0.000 0.000 0.307 48 C C -0.579 174.425 174.990 0.024 0.000 1.311 48 C CA -0.792 58.249 59.018 0.038 0.000 1.533 48 C CB 1.747 29.518 27.740 0.053 0.000 1.970 48 C HN 0.578 nan 8.230 nan 0.000 0.467 49 K N 2.704 123.117 120.400 0.021 0.000 3.414 49 K HA 0.157 4.477 4.320 -0.000 0.000 0.297 49 K C -0.058 176.550 176.600 0.014 0.000 0.885 49 K CA 1.047 57.342 56.287 0.013 0.000 1.051 49 K CB -0.744 31.763 32.500 0.011 0.000 1.158 49 K HN 0.827 nan 8.250 nan 0.000 0.365 50 D N -2.204 118.205 120.400 0.014 0.000 5.256 50 D HA -0.148 4.492 4.640 -0.000 0.000 0.255 50 D C -0.993 175.313 176.300 0.010 0.000 1.896 50 D CA -0.091 53.916 54.000 0.012 0.000 0.610 50 D CB -0.463 40.349 40.800 0.019 0.000 3.077 50 D HN 0.212 nan 8.370 nan 0.000 0.334 51 C N 2.549 121.867 119.300 0.030 0.000 2.106 51 C HA 0.405 4.865 4.460 -0.000 0.000 0.402 51 C C 2.243 177.231 174.990 -0.003 0.000 1.548 51 C CA 0.883 59.925 59.018 0.040 0.000 1.432 51 C CB -0.651 27.168 27.740 0.132 0.000 2.584 51 C HN 0.545 nan 8.230 nan 0.000 0.604 52 G N 2.975 111.711 108.800 -0.106 0.000 2.418 52 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 52 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 52 G C 0.666 175.517 174.900 -0.081 0.000 1.158 52 G CA 0.138 45.168 45.100 -0.117 0.000 0.771 52 G HN 0.929 nan 8.290 nan 0.000 0.545 53 H N 1.267 120.344 119.070 0.011 0.000 3.156 53 H HA -0.061 4.495 4.556 0.000 0.000 0.213 53 H C 0.585 175.922 175.328 0.015 0.000 0.718 53 H CA 0.578 56.632 56.048 0.011 0.000 1.408 53 H CB -0.138 29.630 29.762 0.010 0.000 1.459 53 H HN 0.382 nan 8.280 nan 0.000 0.464 54 R N 4.229 124.791 120.500 0.104 0.000 4.624 54 R HA 0.049 4.388 4.340 -0.000 0.000 0.214 54 R C 1.582 177.923 176.300 0.067 0.000 2.026 54 R CA -0.101 56.042 56.100 0.072 0.000 1.676 54 R CB -0.156 30.172 30.300 0.047 0.000 1.291 54 R HN 0.465 nan 8.270 nan 0.000 0.739 55 I N -1.629 118.984 120.570 0.072 0.000 5.414 55 I HA 0.234 4.404 4.170 -0.000 0.000 0.219 55 I C 0.533 176.667 176.117 0.029 0.000 0.931 55 I CA -0.152 61.172 61.300 0.039 0.000 1.560 55 I CB -0.663 37.352 38.000 0.026 0.000 1.386 55 I HN 0.147 nan 8.210 nan 0.000 0.442 56 L N 1.173 122.409 121.223 0.022 0.000 1.807 56 L HA -0.076 4.264 4.340 -0.000 0.000 0.541 56 L C -0.900 175.930 176.870 -0.066 0.000 1.001 56 L CA -0.118 54.731 54.840 0.016 0.000 1.192 56 L CB -1.149 40.958 42.059 0.081 0.000 1.929 56 L HN 0.430 nan 8.230 nan 0.000 1.031 57 L N 3.013 124.204 121.223 -0.054 0.000 2.387 57 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 57 L C 0.910 177.696 176.870 -0.140 0.000 1.059 57 L CA -0.595 54.188 54.840 -0.095 0.000 0.801 57 L CB 1.272 43.305 42.059 -0.043 0.000 1.223 57 L HN 0.526 nan 8.230 nan 0.000 0.456 58 K N 2.024 122.321 120.400 -0.172 0.000 3.016 58 K HA 0.308 4.628 4.320 -0.000 0.000 0.226 58 K C -0.275 176.321 176.600 -0.007 0.000 1.245 58 K CA -0.337 55.857 56.287 -0.155 0.000 1.174 58 K CB 0.164 32.510 32.500 -0.258 0.000 1.572 58 K HN 0.757 nan 8.250 nan 0.000 0.462 59 A N 2.235 125.072 122.820 0.029 0.000 2.474 59 A HA -0.237 4.083 4.320 -0.000 0.000 0.258 59 A C 0.554 178.159 177.584 0.035 0.000 1.360 59 A CA 0.791 52.852 52.037 0.039 0.000 1.371 59 A CB -0.279 18.757 19.000 0.060 0.000 0.945 59 A HN 0.864 nan 8.150 nan 0.000 0.423 60 R N 0.524 121.042 120.500 0.029 0.000 2.906 60 R HA 0.016 4.356 4.340 -0.000 0.000 0.284 60 R C 0.407 176.727 176.300 0.033 0.000 0.964 60 R CA 1.480 57.598 56.100 0.030 0.000 1.151 60 R CB -0.053 30.265 30.300 0.031 0.000 1.082 60 R HN 0.855 nan 8.270 nan 0.000 0.473 61 T N 1.032 115.605 114.554 0.032 0.000 2.927 61 T HA 0.183 4.533 4.350 -0.000 0.000 0.281 61 T C 0.679 175.396 174.700 0.028 0.000 0.998 61 T CA -0.882 61.236 62.100 0.029 0.000 1.019 61 T CB 1.500 70.382 68.868 0.024 0.000 1.061 61 T HN 0.414 nan 8.240 nan 0.000 0.518 62 K N 0.508 120.923 120.400 0.024 0.000 2.099 62 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 62 K C 0.600 177.211 176.600 0.019 0.000 1.047 62 K CA 0.591 56.890 56.287 0.021 0.000 0.963 62 K CB 0.052 32.563 32.500 0.018 0.000 0.759 62 K HN 0.465 nan 8.250 nan 0.000 0.451 63 R N 1.945 122.453 120.500 0.015 0.000 2.457 63 R HA 0.081 4.421 4.340 -0.000 0.000 0.335 63 R C -0.295 176.013 176.300 0.012 0.000 1.003 63 R CA -0.111 55.995 56.100 0.010 0.000 1.003 63 R CB -0.493 29.808 30.300 0.003 0.000 0.950 63 R HN 0.012 nan 8.270 nan 0.000 0.428 64 L N 2.984 124.217 121.223 0.016 0.000 2.529 64 L HA -0.055 4.285 4.340 -0.000 0.000 0.287 64 L C 0.507 177.384 176.870 0.012 0.000 1.241 64 L CA -0.010 54.845 54.840 0.026 0.000 0.857 64 L CB 0.328 42.404 42.059 0.029 0.000 1.113 64 L HN 0.483 nan 8.230 nan 0.000 0.504 65 V N 1.047 120.982 119.914 0.035 0.000 2.427 65 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 65 V C -0.252 175.818 176.094 -0.040 0.000 1.034 65 V CA -0.836 61.443 62.300 -0.034 0.000 0.893 65 V CB 1.345 33.181 31.823 0.023 0.000 0.982 65 V HN 0.811 nan 8.190 nan 0.000 0.452 66 Q N 2.854 122.538 119.800 -0.193 0.000 2.293 66 Q HA 0.611 4.950 4.340 -0.000 0.000 0.261 66 Q C -1.889 173.923 176.000 -0.313 0.000 0.960 66 Q CA -0.502 55.231 55.803 -0.117 0.000 0.882 66 Q CB 1.575 30.267 28.738 -0.076 0.000 1.275 66 Q HN 0.769 nan 8.270 nan 0.000 0.445 67 F N 1.354 121.304 119.950 0.000 0.000 2.575 67 F HA 0.380 4.907 4.527 -0.000 0.000 0.330 67 F C -0.299 175.501 175.800 -0.000 0.000 1.056 67 F CA -0.856 57.144 58.000 -0.000 0.000 0.964 67 F CB 1.626 40.626 39.000 -0.001 0.000 1.258 67 F HN 0.485 nan 8.300 nan 0.000 0.484 68 E N -0.052 120.277 120.200 0.216 0.000 2.191 68 E HA 0.598 4.948 4.350 -0.000 0.000 0.274 68 E C -0.548 176.119 176.600 0.111 0.000 0.948 68 E CA -0.874 55.596 56.400 0.116 0.000 0.802 68 E CB 1.400 31.143 29.700 0.072 0.000 1.137 68 E HN 0.575 nan 8.360 nan 0.000 0.397 69 A N 2.567 125.428 122.820 0.068 0.000 2.412 69 A HA 0.218 4.538 4.320 -0.000 0.000 0.253 69 A C -0.026 177.578 177.584 0.033 0.000 1.334 69 A CA -0.072 51.992 52.037 0.045 0.000 0.929 69 A CB -0.446 18.573 19.000 0.031 0.000 0.983 69 A HN 0.413 nan 8.150 nan 0.000 0.508 70 R N 0.000 120.523 120.500 0.039 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535