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 2jvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISNAKIARI NELAAKAKAG VITEEEKAEQ QKLRQEYLKG FRSSMKLE 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N -0.409 120.167 120.570 0.010 0.000 2.730 2 I HA 0.284 4.475 4.170 0.034 0.000 0.298 2 I C -1.850 174.284 176.117 0.028 0.000 1.089 2 I CA -0.430 60.891 61.300 0.035 0.000 1.041 2 I CB 2.141 40.195 38.000 0.089 0.000 1.235 2 I HN 0.123 8.328 8.210 -0.010 0.000 0.423 3 S N 4.640 120.361 115.700 0.034 0.000 2.715 3 S HA 0.372 4.856 4.470 0.024 0.000 0.307 3 S C 0.550 175.173 174.600 0.038 0.000 1.119 3 S CA -2.518 55.699 58.200 0.028 0.000 0.937 3 S CB 1.481 64.691 63.200 0.017 0.000 1.150 3 S HN 0.108 8.438 8.310 0.034 0.000 0.521 4 N N 2.253 120.972 118.700 0.032 0.000 2.137 4 N HA -0.285 4.481 4.740 0.044 0.000 0.190 4 N C 1.404 176.926 175.510 0.020 0.000 1.017 4 N CA 3.119 56.188 53.050 0.031 0.000 0.859 4 N CB -0.924 37.577 38.487 0.022 0.000 1.002 4 N HN 0.500 8.895 8.380 0.025 0.000 0.428 5 A N 0.305 123.134 122.820 0.015 0.000 1.908 5 A HA -0.275 4.047 4.320 0.005 0.000 0.218 5 A C 2.376 179.964 177.584 0.006 0.000 1.181 5 A CA 2.951 54.993 52.037 0.008 0.000 0.627 5 A CB -0.579 18.425 19.000 0.007 0.000 0.818 5 A HN -0.051 8.100 8.150 0.015 0.008 0.445 6 K N -1.920 118.488 120.400 0.013 0.000 2.155 6 K HA -0.233 4.090 4.320 0.004 0.000 0.203 6 K C 2.305 178.908 176.600 0.005 0.000 1.052 6 K CA 2.795 59.089 56.287 0.012 0.000 0.948 6 K CB -0.007 32.507 32.500 0.023 0.000 0.728 6 K HN -0.621 7.555 8.250 0.019 0.085 0.448 7 I N 0.243 120.824 120.570 0.018 0.000 2.179 7 I HA -0.538 3.607 4.170 -0.041 0.000 0.242 7 I C 1.436 177.528 176.117 -0.042 0.000 1.088 7 I CA 3.922 65.215 61.300 -0.011 0.000 1.357 7 I CB -0.390 37.629 38.000 0.031 0.000 1.051 7 I HN 0.063 8.211 8.210 0.034 0.082 0.409 8 A N -0.961 121.846 122.820 -0.021 0.000 1.908 8 A HA -0.340 3.960 4.320 -0.032 0.000 0.218 8 A C 1.698 179.264 177.584 -0.029 0.000 1.181 8 A CA 3.347 55.369 52.037 -0.025 0.000 0.627 8 A CB -0.971 18.021 19.000 -0.013 0.000 0.818 8 A HN 0.246 8.392 8.150 -0.006 0.000 0.445 9 R N -1.049 119.437 120.500 -0.023 0.000 2.091 9 R HA -0.303 4.024 4.340 -0.021 0.000 0.238 9 R C 2.227 178.505 176.300 -0.036 0.000 1.136 9 R CA 2.378 58.464 56.100 -0.023 0.000 0.959 9 R CB -0.711 29.580 30.300 -0.015 0.000 0.856 9 R HN -0.535 7.662 8.270 -0.016 0.064 0.437 10 I N -0.479 120.060 120.570 -0.052 0.000 2.142 10 I HA -0.594 3.539 4.170 -0.063 0.000 0.240 10 I C 1.379 177.447 176.117 -0.081 0.000 1.078 10 I CA 4.665 65.919 61.300 -0.077 0.000 1.343 10 I CB -0.469 37.455 38.000 -0.127 0.000 1.046 10 I HN 0.307 8.408 8.210 -0.048 0.080 0.405 11 N N -1.242 117.407 118.700 -0.085 0.000 2.223 11 N HA -0.337 4.352 4.740 -0.085 0.000 0.185 11 N C 2.472 177.952 175.510 -0.050 0.000 1.016 11 N CA 3.006 56.011 53.050 -0.074 0.000 0.863 11 N CB -0.803 37.643 38.487 -0.069 0.000 0.983 11 N HN -0.131 8.197 8.380 -0.087 0.000 0.429 12 E N 1.740 121.915 120.200 -0.041 0.000 2.031 12 E HA -0.291 4.043 4.350 -0.027 0.000 0.193 12 E C 2.293 178.875 176.600 -0.030 0.000 0.994 12 E CA 3.221 59.603 56.400 -0.030 0.000 0.800 12 E CB 0.042 29.728 29.700 -0.024 0.000 0.752 12 E HN -0.061 8.188 8.360 -0.043 0.086 0.447 13 L N -1.088 120.116 121.223 -0.033 0.000 2.046 13 L HA -0.374 3.952 4.340 -0.024 0.000 0.208 13 L C 2.427 179.277 176.870 -0.033 0.000 1.077 13 L CA 2.901 57.723 54.840 -0.030 0.000 0.747 13 L CB -0.361 41.680 42.059 -0.030 0.000 0.896 13 L HN 0.025 8.234 8.230 -0.036 0.000 0.432 14 A N -1.027 121.767 122.820 -0.043 0.000 1.917 14 A HA -0.333 4.062 4.320 -0.041 -0.100 0.219 14 A C 1.892 179.456 177.584 -0.035 0.000 1.182 14 A CA 3.000 55.011 52.037 -0.044 0.000 0.633 14 A CB -0.875 18.089 19.000 -0.061 0.000 0.819 14 A HN 0.639 8.651 8.150 -0.051 0.108 0.448 15 A N -2.277 120.523 122.820 -0.033 0.000 1.933 15 A HA -0.315 3.990 4.320 -0.025 0.000 0.218 15 A C 2.270 179.842 177.584 -0.021 0.000 1.175 15 A CA 3.115 55.137 52.037 -0.026 0.000 0.628 15 A CB -0.779 18.206 19.000 -0.025 0.000 0.814 15 A HN -0.255 7.873 8.150 -0.037 0.000 0.444 16 K N -1.290 119.098 120.400 -0.020 0.000 2.097 16 K HA -0.367 3.945 4.320 -0.015 0.000 0.206 16 K C 2.324 178.914 176.600 -0.016 0.000 1.049 16 K CA 3.093 59.370 56.287 -0.017 0.000 0.933 16 K CB -0.110 32.381 32.500 -0.016 0.000 0.717 16 K HN -0.259 7.896 8.250 -0.023 0.082 0.442 17 A N -0.412 122.397 122.820 -0.018 0.000 1.872 17 A HA -0.186 4.125 4.320 -0.014 0.000 0.214 17 A C 2.061 179.636 177.584 -0.015 0.000 1.187 17 A CA 2.921 54.948 52.037 -0.017 0.000 0.614 17 A CB -0.704 18.285 19.000 -0.019 0.000 0.826 17 A HN 0.221 8.270 8.150 -0.022 0.089 0.442 18 K N -1.862 118.528 120.400 -0.017 0.000 2.147 18 K HA -0.315 3.997 4.320 -0.014 0.000 0.205 18 K C 1.977 178.569 176.600 -0.012 0.000 1.049 18 K CA 2.347 58.625 56.287 -0.015 0.000 0.936 18 K CB -0.034 32.455 32.500 -0.017 0.000 0.722 18 K HN 0.012 8.249 8.250 -0.020 0.000 0.446 19 A N -3.386 119.427 122.820 -0.012 0.000 1.898 19 A HA 0.027 4.342 4.320 -0.009 0.000 0.214 19 A C 0.805 178.384 177.584 -0.009 0.000 1.183 19 A CA 1.092 53.123 52.037 -0.010 0.000 0.622 19 A CB 0.665 19.658 19.000 -0.010 0.000 0.824 19 A HN -0.116 7.927 8.150 -0.014 0.098 0.444 20 G N -3.456 105.338 108.800 -0.009 0.000 2.211 20 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.201 20 G HA3 -0.181 3.774 3.960 -0.007 0.000 0.201 20 G C 0.333 175.228 174.900 -0.008 0.000 0.997 20 G CA -0.095 45.000 45.100 -0.008 0.000 0.652 20 G HN 0.132 8.230 8.290 -0.011 0.186 0.500 21 V N -3.489 116.420 119.914 -0.008 0.000 3.577 21 V HA 0.103 4.219 4.120 -0.007 0.000 0.294 21 V C -0.378 175.711 176.094 -0.008 0.000 1.317 21 V CA -0.503 61.792 62.300 -0.008 0.000 1.169 21 V CB -0.285 31.534 31.823 -0.008 0.000 1.011 21 V HN -0.543 7.589 8.190 -0.009 0.053 0.426 22 I N 1.744 122.308 120.570 -0.009 0.000 2.416 22 I HA -0.023 4.141 4.170 -0.010 0.000 0.288 22 I C -0.900 175.212 176.117 -0.008 0.000 1.051 22 I CA -0.268 61.026 61.300 -0.010 0.000 1.375 22 I CB 0.769 38.762 38.000 -0.012 0.000 1.407 22 I HN -0.731 7.382 8.210 -0.010 0.091 0.516 23 T N 6.262 120.811 114.554 -0.008 0.000 2.816 23 T HA 0.195 4.542 4.350 -0.006 0.000 0.282 23 T C 0.748 175.444 174.700 -0.006 0.000 0.993 23 T CA -1.706 60.390 62.100 -0.006 0.000 0.994 23 T CB 1.504 70.369 68.868 -0.005 0.000 1.025 23 T HN -0.077 8.158 8.240 -0.008 0.000 0.529 24 E N 1.890 122.087 120.200 -0.005 0.000 2.118 24 E HA -0.382 3.965 4.350 -0.005 0.000 0.195 24 E C 2.428 179.025 176.600 -0.004 0.000 0.992 24 E CA 3.869 60.266 56.400 -0.004 0.000 0.804 24 E CB -0.651 29.048 29.700 -0.003 0.000 0.741 24 E HN 0.598 8.955 8.360 -0.004 0.000 0.458 25 E N -0.650 119.548 120.200 -0.004 0.000 2.051 25 E HA -0.301 4.047 4.350 -0.003 0.000 0.192 25 E C 2.230 178.827 176.600 -0.005 0.000 0.991 25 E CA 3.150 59.548 56.400 -0.004 0.000 0.799 25 E CB -0.276 29.422 29.700 -0.004 0.000 0.748 25 E HN 0.322 8.669 8.360 -0.004 0.010 0.449 26 E N -1.343 118.853 120.200 -0.007 0.000 2.085 26 E HA -0.319 4.025 4.350 -0.009 0.000 0.194 26 E C 2.662 179.256 176.600 -0.010 0.000 0.994 26 E CA 2.585 58.980 56.400 -0.009 0.000 0.801 26 E CB -0.423 29.271 29.700 -0.010 0.000 0.743 26 E HN -0.722 7.634 8.360 -0.006 0.000 0.453 27 K N -0.524 119.871 120.400 -0.009 0.000 2.032 27 K HA -0.334 3.979 4.320 -0.012 0.000 0.209 27 K C 2.344 178.939 176.600 -0.008 0.000 1.048 27 K CA 3.207 59.488 56.287 -0.010 0.000 0.927 27 K CB -0.302 32.193 32.500 -0.008 0.000 0.712 27 K HN 0.206 8.451 8.250 -0.008 0.000 0.441 28 A N -1.348 121.469 122.820 -0.005 0.000 1.883 28 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 28 A C 1.999 179.581 177.584 -0.003 0.000 1.186 28 A CA 3.199 55.234 52.037 -0.003 0.000 0.624 28 A CB -0.991 18.007 19.000 -0.002 0.000 0.822 28 A HN 0.026 8.173 8.150 -0.005 0.000 0.444 29 E N -1.569 118.628 120.200 -0.005 0.000 2.072 29 E HA -0.409 3.941 4.350 -0.002 0.000 0.191 29 E C 1.830 178.425 176.600 -0.007 0.000 0.985 29 E CA 2.834 59.231 56.400 -0.004 0.000 0.801 29 E CB -0.128 29.569 29.700 -0.005 0.000 0.750 29 E HN -0.475 7.882 8.360 -0.005 0.000 0.452 30 Q N 0.534 120.326 119.800 -0.013 0.000 2.014 30 Q HA -0.532 3.792 4.340 -0.026 0.000 0.207 30 Q C 2.445 178.434 176.000 -0.018 0.000 0.993 30 Q CA 3.617 59.407 55.803 -0.021 0.000 0.850 30 Q CB -0.149 28.574 28.738 -0.024 0.000 0.916 30 Q HN 0.218 8.481 8.270 -0.012 0.000 0.417 31 Q N -1.852 117.941 119.800 -0.011 0.000 2.112 31 Q HA -0.413 3.922 4.340 -0.009 0.000 0.206 31 Q C 2.502 178.504 176.000 0.002 0.000 0.987 31 Q CA 3.083 58.883 55.803 -0.005 0.000 0.858 31 Q CB -0.251 28.486 28.738 -0.002 0.000 0.905 31 Q HN -0.265 7.998 8.270 -0.011 0.000 0.420 32 K N 0.411 120.813 120.400 0.004 0.000 2.002 32 K HA -0.311 4.018 4.320 0.013 0.000 0.209 32 K C 2.435 179.044 176.600 0.016 0.000 1.048 32 K CA 3.369 59.662 56.287 0.010 0.000 0.930 32 K CB -0.102 32.403 32.500 0.008 0.000 0.714 32 K HN -0.724 7.526 8.250 0.001 0.000 0.438 33 L N -2.053 119.177 121.223 0.011 0.000 2.079 33 L HA -0.370 3.987 4.340 0.029 0.000 0.210 33 L C 2.261 179.151 176.870 0.033 0.000 1.081 33 L CA 3.179 58.030 54.840 0.019 0.000 0.752 33 L CB -0.346 41.716 42.059 0.004 0.000 0.896 33 L HN 0.230 8.462 8.230 0.003 0.000 0.433 34 R N -1.800 118.704 120.500 0.006 0.000 2.105 34 R HA -0.428 3.896 4.340 -0.028 0.000 0.239 34 R C 2.655 178.994 176.300 0.066 0.000 1.135 34 R CA 3.863 59.965 56.100 0.003 0.000 0.967 34 R CB -0.453 29.828 30.300 -0.032 0.000 0.861 34 R HN 0.136 8.402 8.270 -0.007 0.000 0.442 35 Q N -0.796 119.036 119.800 0.052 0.000 2.079 35 Q HA -0.313 4.069 4.340 0.071 0.000 0.200 35 Q C 2.637 178.678 176.000 0.068 0.000 0.974 35 Q CA 3.133 58.972 55.803 0.060 0.000 0.840 35 Q CB -0.265 28.497 28.738 0.040 0.000 0.898 35 Q HN -0.428 7.779 8.270 0.033 0.083 0.430 36 E N -1.176 119.060 120.200 0.061 0.000 2.160 36 E HA -0.341 4.030 4.350 0.036 0.000 0.195 36 E C 2.395 179.036 176.600 0.068 0.000 0.991 36 E CA 2.562 58.994 56.400 0.054 0.000 0.810 36 E CB -0.506 29.222 29.700 0.047 0.000 0.742 36 E HN -0.038 8.286 8.360 0.052 0.067 0.466 37 Y N 0.062 120.339 120.300 -0.038 0.000 2.243 37 Y HA -0.277 4.237 4.550 -0.059 0.000 0.293 37 Y C 1.205 177.074 175.900 -0.052 0.000 1.124 37 Y CA 2.816 60.871 58.100 -0.074 0.000 1.159 37 Y CB 0.516 38.892 38.460 -0.139 0.000 1.008 37 Y HN -0.351 7.918 8.280 0.184 0.121 0.527 38 L N -4.045 117.265 121.223 0.144 0.000 2.456 38 L HA -0.221 4.272 4.340 0.254 0.000 0.224 38 L C 0.641 177.583 176.870 0.121 0.000 1.148 38 L CA 0.999 55.942 54.840 0.171 0.000 0.825 38 L CB -0.432 41.729 42.059 0.171 0.000 0.937 38 L HN -0.381 7.862 8.230 0.170 0.089 0.450 39 K N 0.247 120.676 120.400 0.049 0.000 2.255 39 K HA -0.299 4.043 4.320 0.036 0.000 0.269 39 K C 0.934 177.549 176.600 0.024 0.000 1.158 39 K CA 1.266 57.569 56.287 0.026 0.000 1.155 39 K CB -2.305 30.195 32.500 0.000 0.000 0.889 39 K HN -0.639 7.585 8.250 0.038 0.048 0.440 40 G N 1.979 110.804 108.800 0.042 0.000 2.225 40 G HA2 -0.371 3.597 3.960 0.013 0.000 0.254 40 G HA3 -0.371 3.595 3.960 0.010 0.000 0.254 40 G C -0.805 174.125 174.900 0.050 0.000 0.988 40 G CA -0.108 45.008 45.100 0.027 0.000 0.625 40 G HN -0.035 8.284 8.290 0.048 0.000 0.527 41 F N 4.190 124.103 119.950 -0.062 0.000 2.506 41 F HA -0.085 4.404 4.527 -0.063 0.000 0.371 41 F C -0.768 175.030 175.800 -0.004 0.000 1.078 41 F CA 0.722 58.694 58.000 -0.047 0.000 1.195 41 F CB 0.144 39.115 39.000 -0.049 0.000 1.099 41 F HN -0.504 7.697 8.300 0.199 0.218 0.548 42 R N 7.446 127.589 120.500 -0.596 0.000 2.828 42 R HA 0.330 4.517 4.340 -0.255 0.000 0.264 42 R C -1.272 174.635 176.300 -0.655 0.000 1.022 42 R CA -2.440 53.394 56.100 -0.444 0.000 1.021 42 R CB 2.249 32.402 30.300 -0.246 0.000 1.163 42 R HN 0.150 8.034 8.270 -0.643 0.000 0.494 43 S N 2.445 117.953 115.700 -0.320 0.000 2.494 43 S HA 0.136 4.443 4.470 -0.272 0.000 0.312 43 S C 0.501 175.001 174.600 -0.167 0.000 1.121 43 S CA 0.130 58.200 58.200 -0.216 0.000 1.068 43 S CB -0.647 62.511 63.200 -0.070 0.000 1.141 43 S HN 0.273 8.464 8.310 -0.199 0.000 0.527 44 S N 8.120 123.706 115.700 -0.189 0.000 2.383 44 S HA -0.314 4.086 4.470 -0.117 0.000 0.229 44 S C 1.224 175.791 174.600 -0.054 0.000 1.030 44 S CA 3.312 61.447 58.200 -0.110 0.000 1.002 44 S CB -0.191 62.960 63.200 -0.082 0.000 0.829 44 S HN 0.029 8.179 8.310 -0.268 0.000 0.467 45 M N -1.829 117.752 119.600 -0.032 0.000 2.279 45 M HA -0.059 4.417 4.480 -0.007 0.000 0.264 45 M C 0.684 176.975 176.300 -0.016 0.000 1.062 45 M CA 2.146 57.439 55.300 -0.011 0.000 1.099 45 M CB -0.144 32.460 32.600 0.007 0.000 1.394 45 M HN -0.518 7.736 8.290 -0.031 0.017 0.426 46 K N -2.810 117.574 120.400 -0.027 0.000 2.402 46 K HA 0.077 4.387 4.320 -0.017 0.000 0.203 46 K C 0.126 176.706 176.600 -0.033 0.000 1.077 46 K CA -1.154 55.119 56.287 -0.023 0.000 1.051 46 K CB 1.200 33.689 32.500 -0.018 0.000 0.907 46 K HN -0.573 7.511 8.250 -0.038 0.143 0.554 47 L N -1.617 119.577 121.223 -0.049 0.000 4.232 47 L HA -0.407 3.889 4.340 -0.073 0.000 0.415 47 L C -0.946 175.888 176.870 -0.059 0.000 1.168 47 L CA 0.962 55.768 54.840 -0.057 0.000 0.966 47 L CB -1.161 40.874 42.059 -0.040 0.000 2.052 47 L HN -0.110 7.946 8.230 -0.055 0.141 0.887 48 E N 0.000 120.163 120.200 -0.062 0.000 2.725 48 E HA 0.000 4.327 4.350 -0.039 0.000 0.291 48 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 48 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 48 E HN 0.000 8.283 8.360 -0.065 0.038 0.440