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 2pxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.965 175.800 0.275 0.000 0.967 1 F CA 0.000 58.096 58.000 0.160 0.000 1.383 1 F CB 0.000 39.083 39.000 0.139 0.000 1.145 2 D N 3.777 123.924 120.400 -0.422 0.000 2.798 2 D HA 0.321 4.960 4.640 -0.001 0.000 0.308 2 D C 0.455 176.413 176.300 -0.570 0.000 1.187 2 D CA -0.572 53.288 54.000 -0.233 0.000 1.033 2 D CB 0.567 41.274 40.800 -0.156 0.000 1.445 2 D HN 0.483 nan 8.370 nan 0.000 0.550 3 L N -0.172 120.604 121.223 -0.744 0.000 2.127 3 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 3 L C 1.831 178.541 176.870 -0.266 0.000 1.089 3 L CA 1.070 55.540 54.840 -0.617 0.000 0.757 3 L CB -0.631 41.086 42.059 -0.570 0.000 0.899 3 L HN 0.372 nan 8.230 nan 0.000 0.434 4 N N 0.098 118.652 118.700 -0.243 0.000 2.120 4 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 4 N C 1.311 176.742 175.510 -0.133 0.000 1.024 4 N CA 1.577 54.539 53.050 -0.146 0.000 0.852 4 N CB -0.280 38.135 38.487 -0.121 0.000 1.003 4 N HN 0.420 nan 8.380 nan 0.000 0.424 5 D N -0.088 120.164 120.400 -0.246 0.000 2.224 5 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 5 D C 1.629 177.897 176.300 -0.054 0.000 0.965 5 D CA 0.315 54.190 54.000 -0.209 0.000 0.852 5 D CB -0.260 40.277 40.800 -0.438 0.000 0.947 5 D HN 0.188 nan 8.370 nan 0.000 0.494 6 F N 1.303 121.111 119.950 -0.235 0.000 2.234 6 F HA -0.046 4.481 4.527 -0.001 0.000 0.296 6 F C 2.046 177.874 175.800 0.047 0.000 1.089 6 F CA 0.355 58.415 58.000 0.100 0.000 1.343 6 F CB -0.071 39.034 39.000 0.176 0.000 1.040 6 F HN -0.157 nan 8.300 nan 0.000 0.498 7 L N 0.613 121.892 121.223 0.093 0.000 2.131 7 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 7 L C 1.744 178.597 176.870 -0.028 0.000 1.092 7 L CA 1.758 56.612 54.840 0.023 0.000 0.759 7 L CB -0.851 41.210 42.059 0.003 0.000 0.903 7 L HN -0.016 nan 8.230 nan 0.000 0.435 8 E N 0.511 120.696 120.200 -0.024 0.000 2.485 8 E HA 0.022 4.371 4.350 -0.001 0.000 0.194 8 E C 0.126 176.708 176.600 -0.031 0.000 1.098 8 E CA 0.234 56.623 56.400 -0.019 0.000 0.878 8 E CB -0.128 29.573 29.700 0.002 0.000 0.939 8 E HN 0.675 nan 8.360 nan 0.000 0.503 24 V N 1.968 121.894 119.914 0.019 0.000 2.546 24 V HA 0.124 4.243 4.120 -0.001 0.000 0.254 24 V C 3.000 179.114 176.094 0.032 0.000 1.076 24 V CA 3.886 66.203 62.300 0.028 0.000 1.087 24 V CB -1.261 30.580 31.823 0.031 0.000 0.674 24 V HN 1.217 nan 8.190 nan 0.000 0.470 25 L N -1.033 120.203 121.223 0.023 0.000 2.217 25 L HA 0.359 4.699 4.340 -0.001 0.000 0.211 25 L C 2.772 179.654 176.870 0.020 0.000 1.107 25 L CA 2.414 57.266 54.840 0.020 0.000 0.783 25 L CB -1.576 40.486 42.059 0.004 0.000 0.919 25 L HN 0.721 nan 8.230 nan 0.000 0.442 26 V N 0.079 120.002 119.914 0.017 0.000 2.307 26 V HA 0.144 4.264 4.120 -0.001 0.000 0.245 26 V C 2.281 178.386 176.094 0.019 0.000 1.045 26 V CA 2.545 64.854 62.300 0.014 0.000 1.024 26 V CB -1.262 30.567 31.823 0.010 0.000 0.651 26 V HN 0.848 nan 8.190 nan 0.000 0.449 30 A N 1.767 124.596 122.820 0.015 0.000 1.927 30 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 30 A C 2.117 179.704 177.584 0.006 0.000 1.185 30 A CA 1.825 53.867 52.037 0.009 0.000 0.639 30 A CB -0.777 18.229 19.000 0.010 0.000 0.820 30 A HN 0.265 nan 8.150 nan 0.000 0.451 31 I N -0.555 120.022 120.570 0.011 0.000 2.252 31 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 31 I C 2.162 178.273 176.117 -0.010 0.000 1.102 31 I CA 1.232 62.533 61.300 0.003 0.000 1.385 31 I CB -0.242 37.765 38.000 0.011 0.000 1.064 31 I HN 0.321 nan 8.210 nan 0.000 0.414 32 I N 0.589 121.155 120.570 -0.005 0.000 2.546 32 I HA -0.191 3.978 4.170 -0.001 0.000 0.255 32 I C 1.534 177.635 176.117 -0.028 0.000 1.163 32 I CA 0.826 62.110 61.300 -0.026 0.000 1.457 32 I CB -0.504 37.486 38.000 -0.016 0.000 1.092 32 I HN 0.264 nan 8.210 nan 0.000 0.434 33 N N 0.680 119.371 118.700 -0.016 0.000 2.571 33 N HA 0.018 4.757 4.740 -0.001 0.000 0.189 33 N C 0.567 176.066 175.510 -0.018 0.000 1.154 33 N CA 0.364 53.404 53.050 -0.017 0.000 0.907 33 N CB 0.145 38.626 38.487 -0.010 0.000 0.977 33 N HN 0.192 nan 8.380 nan 0.000 0.449 39 E N 1.904 122.072 120.200 -0.054 0.000 2.047 39 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 39 E C 1.789 178.324 176.600 -0.110 0.000 0.987 39 E CA 1.119 57.478 56.400 -0.068 0.000 0.799 39 E CB 0.027 29.688 29.700 -0.064 0.000 0.752 39 E HN 0.173 nan 8.360 nan 0.000 0.449 40 R N 0.654 121.081 120.500 -0.122 0.000 2.091 40 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 40 R C 2.357 178.543 176.300 -0.190 0.000 1.136 40 R CA 1.311 57.303 56.100 -0.181 0.000 0.959 40 R CB -0.334 29.880 30.300 -0.144 0.000 0.856 40 R HN 0.117 nan 8.270 nan 0.000 0.437 41 A N 0.840 123.591 122.820 -0.116 0.000 1.968 41 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 41 A C 1.326 178.881 177.584 -0.049 0.000 1.169 41 A CA 0.876 52.864 52.037 -0.081 0.000 0.638 41 A CB 0.124 19.094 19.000 -0.049 0.000 0.812 41 A HN 0.133 nan 8.150 nan 0.000 0.446 42 K N -0.444 119.929 120.400 -0.045 0.000 2.954 42 K HA 0.317 4.637 4.320 -0.001 0.000 0.171 42 K C -2.461 174.130 176.600 -0.015 0.000 1.079 42 K CA -1.707 54.575 56.287 -0.008 0.000 0.908 42 K CB 1.030 33.529 32.500 -0.002 0.000 1.142 42 K HN -0.017 nan 8.250 nan 0.000 0.613 43 P HA -0.266 nan 4.420 nan 0.000 0.217 43 P C 0.751 178.064 177.300 0.021 0.000 1.148 43 P CA 1.222 64.302 63.100 -0.034 0.000 0.834 43 P CB 0.183 31.869 31.700 -0.024 0.000 0.783 44 E N 0.625 120.857 120.200 0.053 0.000 2.463 44 E HA -0.160 4.189 4.350 -0.001 0.000 0.201 44 E C 1.603 178.215 176.600 0.019 0.000 1.045 44 E CA 0.932 57.358 56.400 0.042 0.000 0.872 44 E CB -1.077 28.650 29.700 0.046 0.000 0.797 44 E HN 0.445 nan 8.360 nan 0.000 0.538 45 I N -1.978 118.597 120.570 0.007 0.000 3.578 45 I HA 0.191 4.361 4.170 -0.001 0.000 0.295 45 I C 0.965 177.078 176.117 -0.005 0.000 1.280 45 I CA -0.273 61.027 61.300 -0.000 0.000 1.347 45 I CB -0.113 37.883 38.000 -0.006 0.000 1.051 45 I HN -0.186 nan 8.210 nan 0.000 0.460 46 I N 3.880 124.445 120.570 -0.008 0.000 2.389 46 I HA 0.169 4.338 4.170 -0.001 0.000 0.295 46 I C 0.324 176.438 176.117 -0.005 0.000 1.117 46 I CA 0.239 61.532 61.300 -0.012 0.000 1.317 46 I CB -0.107 37.879 38.000 -0.023 0.000 1.431 46 I HN 0.183 nan 8.210 nan 0.000 0.521 47 K N 3.837 124.234 120.400 -0.005 0.000 2.270 47 K HA 0.479 4.799 4.320 -0.001 0.000 0.248 47 K C 1.305 177.903 176.600 -0.003 0.000 1.076 47 K CA -0.396 55.889 56.287 -0.002 0.000 0.957 47 K CB 0.003 32.503 32.500 -0.001 0.000 1.400 47 K HN 0.465 nan 8.250 nan 0.000 0.573 48 G N 0.790 109.589 108.800 -0.002 0.000 2.681 48 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.220 48 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.220 48 G C 1.607 176.505 174.900 -0.003 0.000 1.210 48 G CA 2.061 47.160 45.100 -0.002 0.000 0.783 48 G HN 0.501 nan 8.290 nan 0.000 0.609 49 S N -0.053 115.645 115.700 -0.004 0.000 2.383 49 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 49 S C 2.518 177.114 174.600 -0.007 0.000 1.030 49 S CA 1.697 59.894 58.200 -0.005 0.000 1.002 49 S CB -0.186 63.012 63.200 -0.005 0.000 0.829 49 S HN 0.484 nan 8.310 nan 0.000 0.467 50 R N 0.544 121.039 120.500 -0.008 0.000 2.062 50 R HA 0.084 4.424 4.340 -0.001 0.000 0.229 50 R C 2.555 178.848 176.300 -0.012 0.000 1.128 50 R CA 1.278 57.370 56.100 -0.012 0.000 0.960 50 R CB -0.233 30.058 30.300 -0.015 0.000 0.855 50 R HN 0.353 nan 8.270 nan 0.000 0.432 51 K N 0.502 120.896 120.400 -0.010 0.000 2.059 51 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 51 K C 2.188 178.784 176.600 -0.007 0.000 1.050 51 K CA 1.613 57.895 56.287 -0.009 0.000 0.927 51 K CB -0.162 32.334 32.500 -0.006 0.000 0.714 51 K HN 0.152 nan 8.250 nan 0.000 0.447 52 R N 0.321 120.817 120.500 -0.006 0.000 2.081 52 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 52 R C 2.504 178.801 176.300 -0.006 0.000 1.131 52 R CA 1.169 57.267 56.100 -0.004 0.000 0.960 52 R CB -0.225 30.073 30.300 -0.003 0.000 0.856 52 R HN 0.184 nan 8.270 nan 0.000 0.436 53 R N 1.049 121.545 120.500 -0.007 0.000 2.081 53 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 53 R C 2.158 178.452 176.300 -0.009 0.000 1.131 53 R CA 1.405 57.501 56.100 -0.008 0.000 0.960 53 R CB -0.185 30.109 30.300 -0.010 0.000 0.856 53 R HN 0.201 nan 8.270 nan 0.000 0.436 54 I N 0.522 121.085 120.570 -0.011 0.000 2.252 54 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 54 I C 2.590 178.702 176.117 -0.008 0.000 1.102 54 I CA 1.140 62.433 61.300 -0.013 0.000 1.385 54 I CB -0.383 37.606 38.000 -0.018 0.000 1.064 54 I HN 0.239 nan 8.210 nan 0.000 0.414 55 A N 0.948 123.765 122.820 -0.006 0.000 1.855 55 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 55 A C 2.571 180.154 177.584 -0.002 0.000 1.191 55 A CA 1.869 53.905 52.037 -0.002 0.000 0.613 55 A CB -0.976 18.024 19.000 -0.001 0.000 0.829 55 A HN 0.399 nan 8.150 nan 0.000 0.442 56 A N -0.553 122.265 122.820 -0.002 0.000 1.902 56 A HA 0.097 4.416 4.320 -0.001 0.000 0.217 56 A C 2.370 179.952 177.584 -0.003 0.000 1.181 56 A CA 1.932 53.968 52.037 -0.002 0.000 0.623 56 A CB -1.402 17.596 19.000 -0.002 0.000 0.818 56 A HN 0.841 nan 8.150 nan 0.000 0.443 57 G N -0.623 108.174 108.800 -0.004 0.000 2.498 57 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.219 57 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.219 57 G C 1.444 176.341 174.900 -0.004 0.000 1.119 57 G CA 1.533 46.630 45.100 -0.005 0.000 0.766 57 G HN 0.988 nan 8.290 nan 0.000 0.552 58 S N -0.990 114.708 115.700 -0.003 0.000 2.629 58 S HA 0.500 4.970 4.470 -0.001 0.000 0.236 58 S C 1.115 175.716 174.600 0.002 0.000 1.010 58 S CA 0.688 58.887 58.200 -0.001 0.000 0.981 58 S CB 0.333 63.533 63.200 -0.000 0.000 0.919 58 S HN 1.469 nan 8.310 nan 0.000 0.514 62 V N 1.381 121.298 119.914 0.004 0.000 2.324 62 V HA -0.345 3.775 4.120 -0.001 0.000 0.250 62 V C 2.389 178.486 176.094 0.005 0.000 1.060 62 V CA 2.889 65.191 62.300 0.003 0.000 1.042 62 V CB -0.587 31.237 31.823 0.002 0.000 0.650 62 V HN 0.808 nan 8.190 nan 0.000 0.450 63 Q N -0.511 119.293 119.800 0.007 0.000 2.226 63 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 63 Q C 1.602 177.610 176.000 0.012 0.000 0.975 63 Q CA 1.962 57.770 55.803 0.009 0.000 0.866 63 Q CB -0.475 28.268 28.738 0.009 0.000 0.915 63 Q HN 0.570 nan 8.270 nan 0.000 0.440 64 D N 0.980 121.387 120.400 0.012 0.000 2.117 64 D HA -0.096 4.544 4.640 -0.001 0.000 0.198 64 D C 2.104 178.415 176.300 0.017 0.000 0.982 64 D CA 1.401 55.411 54.000 0.017 0.000 0.828 64 D CB 0.143 40.952 40.800 0.016 0.000 0.967 64 D HN 0.189 nan 8.370 nan 0.000 0.464 65 V N 1.974 121.894 119.914 0.011 0.000 2.515 65 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 65 V C 2.052 178.150 176.094 0.006 0.000 1.058 65 V CA 1.146 63.449 62.300 0.006 0.000 1.064 65 V CB -0.452 31.370 31.823 -0.002 0.000 0.675 65 V HN 0.132 nan 8.190 nan 0.000 0.461 66 N N 0.926 119.631 118.700 0.008 0.000 2.120 66 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 66 N C 2.157 177.676 175.510 0.014 0.000 1.024 66 N CA 2.084 55.140 53.050 0.010 0.000 0.852 66 N CB -0.416 38.076 38.487 0.009 0.000 1.003 66 N HN 0.591 nan 8.380 nan 0.000 0.424 67 R N 2.030 122.541 120.500 0.019 0.000 2.081 67 R HA 0.033 4.373 4.340 -0.001 0.000 0.235 67 R C 2.193 178.513 176.300 0.034 0.000 1.131 67 R CA 1.009 57.125 56.100 0.027 0.000 0.960 67 R CB -1.511 28.808 30.300 0.032 0.000 0.856 67 R HN 0.199 nan 8.270 nan 0.000 0.436 68 L N 0.719 121.963 121.223 0.034 0.000 1.989 68 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 68 L C 2.394 179.259 176.870 -0.008 0.000 1.071 68 L CA 2.183 57.045 54.840 0.037 0.000 0.749 68 L CB -0.884 41.195 42.059 0.033 0.000 0.890 68 L HN 0.484 nan 8.230 nan 0.000 0.431 69 L N -0.032 121.191 121.223 -0.001 0.000 2.131 69 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 69 L C 2.616 179.511 176.870 0.041 0.000 1.092 69 L CA 1.285 56.143 54.840 0.029 0.000 0.759 69 L CB -0.594 41.482 42.059 0.029 0.000 0.903 69 L HN 0.272 nan 8.230 nan 0.000 0.435 70 K N 0.572 120.978 120.400 0.011 0.000 2.025 70 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 70 K C 2.066 178.650 176.600 -0.027 0.000 1.049 70 K CA 1.534 57.818 56.287 -0.005 0.000 0.933 70 K CB -0.206 32.297 32.500 0.005 0.000 0.714 70 K HN 0.278 nan 8.250 nan 0.000 0.438 71 Q N -0.883 118.915 119.800 -0.004 0.000 2.135 71 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 71 Q C 1.970 177.902 176.000 -0.113 0.000 0.981 71 Q CA 1.664 57.490 55.803 0.037 0.000 0.856 71 Q CB -0.330 28.512 28.738 0.174 0.000 0.902 71 Q HN 0.378 nan 8.270 nan 0.000 0.425 72 F N 2.030 121.652 119.950 -0.547 0.000 2.113 72 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 72 F C 1.787 177.445 175.800 -0.237 0.000 1.103 72 F CA 1.426 58.917 58.000 -0.849 0.000 1.248 72 F CB -0.323 38.192 39.000 -0.809 0.000 0.999 72 F HN -0.005 nan 8.300 nan 0.000 0.475 73 D N 0.703 120.824 120.400 -0.466 0.000 2.106 73 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 73 D C 0.642 176.743 176.300 -0.331 0.000 0.997 73 D CA 1.490 55.235 54.000 -0.426 0.000 0.834 73 D CB -0.596 40.113 40.800 -0.153 0.000 0.956 73 D HN 0.274 nan 8.370 nan 0.000 0.448 81 K N 0.000 120.369 120.400 -0.052 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 81 K CA 0.000 56.260 56.287 -0.045 0.000 0.000 81 K CB 0.000 32.474 32.500 -0.043 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000