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 1swi_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.576 121.175 119.600 -0.001 0.000 2.098 2 M HA 0.037 4.517 4.480 0.000 0.000 0.262 2 M C 2.001 178.300 176.300 -0.001 0.000 1.072 2 M CA 1.813 57.112 55.300 -0.001 0.000 1.133 2 M CB -0.198 32.401 32.600 -0.001 0.000 1.344 2 M HN -0.002 nan 8.290 nan 0.000 0.414 3 K N 0.022 120.422 120.400 -0.001 0.000 2.034 3 K HA -0.307 4.014 4.320 0.000 0.000 0.214 3 K C 2.123 178.723 176.600 -0.001 0.000 1.051 3 K CA 2.181 58.468 56.287 -0.001 0.000 0.931 3 K CB -0.373 32.127 32.500 -0.001 0.000 0.715 3 K HN 0.441 nan 8.250 nan 0.000 0.446 4 Q N 0.822 120.622 119.800 -0.000 0.000 2.082 4 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 4 Q C 2.087 178.087 176.000 0.001 0.000 1.002 4 Q CA 2.137 57.940 55.803 0.001 0.000 0.868 4 Q CB -0.523 28.216 28.738 0.001 0.000 0.931 4 Q HN 0.434 nan 8.270 nan 0.000 0.414 5 L N 0.830 122.054 121.223 0.000 0.000 2.265 5 L HA -0.164 4.176 4.340 0.000 0.000 0.215 5 L C 1.934 178.804 176.870 -0.000 0.000 1.117 5 L CA 1.790 56.630 54.840 0.001 0.000 0.782 5 L CB -0.069 41.990 42.059 0.000 0.000 0.914 5 L HN 0.379 nan 8.230 nan 0.000 0.441 6 E N -1.979 118.220 120.200 -0.001 0.000 2.472 6 E HA -0.058 4.292 4.350 0.000 0.000 0.196 6 E C 1.044 177.643 176.600 -0.002 0.000 1.033 6 E CA 0.159 56.558 56.400 -0.002 0.000 0.886 6 E CB 0.107 29.805 29.700 -0.004 0.000 0.944 6 E HN 0.348 nan 8.360 nan 0.000 0.492 7 D N 1.544 121.944 120.400 -0.000 0.000 2.077 7 D HA -0.122 4.519 4.640 0.000 0.000 0.197 7 D C 1.657 177.959 176.300 0.003 0.000 0.983 7 D CA 0.951 54.951 54.000 0.001 0.000 0.841 7 D CB 0.028 40.829 40.800 0.002 0.000 0.992 7 D HN -0.166 nan 8.370 nan 0.000 0.450 8 K N 0.462 120.865 120.400 0.004 0.000 2.044 8 K HA -0.176 4.144 4.320 0.000 0.000 0.224 8 K C 2.098 178.702 176.600 0.007 0.000 1.056 8 K CA 1.020 57.310 56.287 0.006 0.000 0.962 8 K CB -1.094 31.409 32.500 0.005 0.000 0.730 8 K HN 0.055 nan 8.250 nan 0.000 0.453 9 V N 0.431 120.347 119.914 0.004 0.000 2.332 9 V HA -0.234 3.887 4.120 0.000 0.000 0.248 9 V C 2.382 178.477 176.094 0.001 0.000 1.055 9 V CA 2.205 64.507 62.300 0.002 0.000 1.038 9 V CB -0.450 31.373 31.823 -0.000 0.000 0.651 9 V HN 0.401 nan 8.190 nan 0.000 0.450 10 E N 0.578 120.778 120.200 -0.001 0.000 2.028 10 E HA -0.237 4.113 4.350 0.000 0.000 0.191 10 E C 2.164 178.766 176.600 0.004 0.000 0.988 10 E CA 1.747 58.145 56.400 -0.004 0.000 0.799 10 E CB -0.334 29.361 29.700 -0.007 0.000 0.755 10 E HN 0.828 nan 8.360 nan 0.000 0.447 11 E N 0.575 120.781 120.200 0.010 0.000 2.048 11 E HA -0.275 4.075 4.350 0.000 0.000 0.202 11 E C 2.128 178.747 176.600 0.031 0.000 1.021 11 E CA 1.976 58.388 56.400 0.020 0.000 0.825 11 E CB -0.928 28.783 29.700 0.019 0.000 0.756 11 E HN 0.327 nan 8.360 nan 0.000 0.454 12 L N -0.062 121.177 121.223 0.026 0.000 2.263 12 L HA -0.175 4.165 4.340 0.000 0.000 0.216 12 L C 2.649 179.540 176.870 0.035 0.000 1.111 12 L CA 0.624 55.483 54.840 0.031 0.000 0.773 12 L CB -0.345 41.726 42.059 0.021 0.000 0.906 12 L HN 0.251 nan 8.230 nan 0.000 0.439 13 L N -0.943 120.293 121.223 0.022 0.000 2.341 13 L HA -0.075 4.265 4.340 0.000 0.000 0.214 13 L C 2.622 179.516 176.870 0.040 0.000 1.115 13 L CA 1.171 56.020 54.840 0.015 0.000 0.820 13 L CB -0.056 41.991 42.059 -0.020 0.000 0.944 13 L HN 0.279 nan 8.230 nan 0.000 0.452 14 S N -1.633 114.102 115.700 0.058 0.000 2.439 14 S HA -0.070 4.400 4.470 0.000 0.000 0.224 14 S C 1.930 176.642 174.600 0.187 0.000 1.029 14 S CA 0.264 58.536 58.200 0.122 0.000 0.946 14 S CB -0.114 63.139 63.200 0.088 0.000 0.797 14 S HN 0.361 nan 8.310 nan 0.000 0.504 15 K N 1.868 122.351 120.400 0.139 0.000 1.973 15 K HA 0.058 4.378 4.320 0.000 0.000 0.212 15 K C 2.613 179.299 176.600 0.143 0.000 1.047 15 K CA 1.239 57.619 56.287 0.155 0.000 0.937 15 K CB -0.852 31.708 32.500 0.100 0.000 0.721 15 K HN 0.426 nan 8.250 nan 0.000 0.440 16 A N 1.283 124.166 122.820 0.104 0.000 1.923 16 A HA -0.301 4.019 4.320 0.000 0.000 0.222 16 A C 2.172 179.837 177.584 0.136 0.000 1.258 16 A CA 2.293 54.384 52.037 0.091 0.000 0.670 16 A CB -1.205 17.841 19.000 0.077 0.000 0.834 16 A HN 0.503 nan 8.150 nan 0.000 0.470 17 Y N -0.041 120.276 120.300 0.030 0.000 2.181 17 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 17 Y C 2.454 178.385 175.900 0.053 0.000 1.146 17 Y CA 2.057 60.178 58.100 0.035 0.000 1.164 17 Y CB -0.773 37.714 38.460 0.045 0.000 0.982 17 Y HN 0.691 nan 8.280 nan 0.000 0.515 18 H N -0.427 118.660 119.070 0.029 0.000 2.421 18 H HA -0.114 4.443 4.556 0.000 0.000 0.298 18 H C 1.907 177.200 175.328 -0.058 0.000 1.087 18 H CA 1.638 57.646 56.048 -0.067 0.000 1.330 18 H CB -0.169 29.586 29.762 -0.011 0.000 1.388 18 H HN 0.417 nan 8.280 nan 0.000 0.526 19 L N 0.463 121.516 121.223 -0.283 0.000 2.179 19 L HA -0.078 4.262 4.340 0.000 0.000 0.208 19 L C 2.594 179.365 176.870 -0.165 0.000 1.096 19 L CA 0.800 55.463 54.840 -0.295 0.000 0.779 19 L CB -0.251 41.712 42.059 -0.159 0.000 0.922 19 L HN 0.339 nan 8.230 nan 0.000 0.443 20 E N 0.334 120.478 120.200 -0.093 0.000 2.051 20 E HA -0.208 4.142 4.350 0.000 0.000 0.192 20 E C 1.764 178.308 176.600 -0.092 0.000 0.991 20 E CA 1.387 57.751 56.400 -0.061 0.000 0.799 20 E CB -0.063 29.638 29.700 0.001 0.000 0.748 20 E HN 0.505 nan 8.360 nan 0.000 0.449 21 N N 0.674 119.289 118.700 -0.141 0.000 1.997 21 N HA -0.217 4.523 4.740 0.000 0.000 0.198 21 N C 1.605 177.055 175.510 -0.099 0.000 1.063 21 N CA 1.371 54.344 53.050 -0.128 0.000 0.860 21 N CB -0.142 38.248 38.487 -0.160 0.000 1.063 21 N HN -0.031 nan 8.380 nan 0.000 0.424 22 E N 0.105 120.230 120.200 -0.126 0.000 2.276 22 E HA -0.217 4.133 4.350 0.000 0.000 0.226 22 E C 1.643 178.193 176.600 -0.084 0.000 1.090 22 E CA 0.977 57.305 56.400 -0.121 0.000 0.930 22 E CB -0.678 28.888 29.700 -0.223 0.000 0.791 22 E HN 0.185 nan 8.360 nan 0.000 0.467 23 V N -0.688 119.176 119.914 -0.083 0.000 3.380 23 V HA -0.032 4.088 4.120 0.000 0.000 0.268 23 V C 1.707 177.777 176.094 -0.039 0.000 1.168 23 V CA 1.180 63.447 62.300 -0.055 0.000 1.156 23 V CB -0.184 31.608 31.823 -0.052 0.000 0.785 23 V HN 0.348 nan 8.190 nan 0.000 0.487 24 A N 0.471 123.266 122.820 -0.041 0.000 1.920 24 A HA 0.020 4.340 4.320 0.000 0.000 0.209 24 A C 2.226 179.794 177.584 -0.027 0.000 1.229 24 A CA 0.903 52.921 52.037 -0.031 0.000 0.671 24 A CB -0.339 18.641 19.000 -0.034 0.000 0.886 24 A HN 0.413 nan 8.150 nan 0.000 0.461 25 R N 0.217 120.699 120.500 -0.030 0.000 2.091 25 R HA -0.059 4.281 4.340 0.000 0.000 0.238 25 R C 1.822 178.110 176.300 -0.020 0.000 1.136 25 R CA 1.689 57.775 56.100 -0.023 0.000 0.959 25 R CB -0.565 29.722 30.300 -0.022 0.000 0.856 25 R HN 0.463 nan 8.270 nan 0.000 0.437 26 L N 0.466 121.674 121.223 -0.025 0.000 2.017 26 L HA -0.181 4.159 4.340 0.000 0.000 0.208 26 L C 2.495 179.355 176.870 -0.017 0.000 1.073 26 L CA 1.791 56.619 54.840 -0.021 0.000 0.745 26 L CB -0.570 41.474 42.059 -0.025 0.000 0.894 26 L HN 0.303 nan 8.230 nan 0.000 0.432 27 K N 0.367 120.756 120.400 -0.018 0.000 2.160 27 K HA -0.222 4.099 4.320 0.000 0.000 0.206 27 K C 2.106 178.699 176.600 -0.012 0.000 1.047 27 K CA 1.720 57.998 56.287 -0.015 0.000 0.930 27 K CB 0.047 32.537 32.500 -0.015 0.000 0.720 27 K HN 0.458 nan 8.250 nan 0.000 0.450 28 K N 0.372 120.765 120.400 -0.012 0.000 2.067 28 K HA -0.033 4.287 4.320 0.000 0.000 0.203 28 K C 1.459 178.054 176.600 -0.008 0.000 1.048 28 K CA 0.676 56.957 56.287 -0.010 0.000 0.954 28 K CB -0.209 32.285 32.500 -0.010 0.000 0.737 28 K HN 0.052 nan 8.250 nan 0.000 0.444 29 L N 2.822 124.039 121.223 -0.009 0.000 2.762 29 L HA 0.099 4.439 4.340 0.000 0.000 0.250 29 L C -0.116 176.749 176.870 -0.007 0.000 1.160 29 L CA -0.119 54.717 54.840 -0.007 0.000 0.951 29 L CB -0.699 41.356 42.059 -0.007 0.000 1.148 29 L HN 0.049 nan 8.230 nan 0.000 0.424 30 V N 0.000 119.910 119.914 -0.007 0.000 2.409 30 V HA 0.000 4.120 4.120 0.000 0.000 0.244 30 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 30 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556