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 1dow_1_B DATA FIRST_RESID 118 DATA SEQUENCE HPTNVQRLAE PSQXLKHAVV NLINYQDDAE LA 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 118 H HA 0.000 nan 4.556 nan 0.000 0.296 118 H C 0.000 175.329 175.328 0.001 0.000 0.993 118 H CA 0.000 56.049 56.048 0.001 0.000 1.023 118 H CB 0.000 29.763 29.762 0.001 0.000 1.292 119 P HA 0.067 nan 4.420 nan 0.000 0.269 119 P C 0.437 177.773 177.300 0.060 0.000 1.209 119 P CA -0.164 62.969 63.100 0.055 0.000 0.776 119 P CB 0.940 32.658 31.700 0.031 0.000 0.876 120 T N -0.422 114.157 114.554 0.041 0.000 2.766 120 T HA 0.061 4.411 4.350 -0.000 0.000 0.295 120 T C 1.324 176.039 174.700 0.026 0.000 1.024 120 T CA -0.561 61.557 62.100 0.031 0.000 1.018 120 T CB 0.296 69.177 68.868 0.022 0.000 1.002 120 T HN 0.275 nan 8.240 nan 0.000 0.532 121 N N 0.253 118.964 118.700 0.019 0.000 2.166 121 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 121 N C 1.991 177.510 175.510 0.015 0.000 1.019 121 N CA 0.772 53.832 53.050 0.016 0.000 0.856 121 N CB -0.979 37.514 38.487 0.011 0.000 0.993 121 N HN 0.465 nan 8.380 nan 0.000 0.426 122 V N 1.823 121.745 119.914 0.013 0.000 2.287 122 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 122 V C 2.416 178.518 176.094 0.014 0.000 1.053 122 V CA 1.555 63.862 62.300 0.012 0.000 1.027 122 V CB -0.437 31.393 31.823 0.011 0.000 0.646 122 V HN 0.280 nan 8.190 nan 0.000 0.447 123 Q N -0.261 119.548 119.800 0.016 0.000 2.124 123 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 123 Q C 2.364 178.373 176.000 0.015 0.000 0.977 123 Q CA 1.380 57.193 55.803 0.016 0.000 0.850 123 Q CB -0.453 28.295 28.738 0.017 0.000 0.901 123 Q HN 0.578 nan 8.270 nan 0.000 0.429 124 R N -0.017 120.493 120.500 0.017 0.000 2.148 124 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 124 R C 2.003 178.312 176.300 0.014 0.000 1.103 124 R CA 0.715 56.825 56.100 0.016 0.000 0.983 124 R CB 0.017 30.328 30.300 0.019 0.000 0.874 124 R HN 0.234 nan 8.270 nan 0.000 0.451 125 L N -0.960 120.272 121.223 0.014 0.000 2.590 125 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 125 L C 2.270 179.150 176.870 0.016 0.000 1.099 125 L CA -0.043 54.805 54.840 0.014 0.000 0.872 125 L CB -0.112 41.954 42.059 0.012 0.000 1.088 125 L HN 0.095 nan 8.230 nan 0.000 0.479 126 A N 0.978 123.808 122.820 0.016 0.000 1.842 126 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 126 A C 2.183 179.782 177.584 0.025 0.000 1.206 126 A CA 2.284 54.333 52.037 0.019 0.000 0.630 126 A CB -0.511 18.500 19.000 0.018 0.000 0.839 126 A HN 0.338 nan 8.150 nan 0.000 0.447 127 E N 0.019 120.233 120.200 0.023 0.000 2.077 127 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 127 E C -0.501 176.118 176.600 0.030 0.000 0.989 127 E CA 1.689 58.105 56.400 0.027 0.000 0.800 127 E CB -1.151 28.559 29.700 0.016 0.000 0.746 127 E HN 0.437 nan 8.360 nan 0.000 0.452 128 P HA -0.144 nan 4.420 nan 0.000 0.215 128 P C 1.517 178.834 177.300 0.029 0.000 1.153 128 P CA 2.264 65.377 63.100 0.023 0.000 0.853 128 P CB -0.242 31.467 31.700 0.016 0.000 0.788 129 S N -1.675 114.041 115.700 0.027 0.000 2.368 129 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 129 S C 1.370 175.993 174.600 0.039 0.000 1.030 129 S CA 0.739 58.955 58.200 0.025 0.000 0.999 129 S CB -1.022 62.188 63.200 0.017 0.000 0.844 129 S HN 0.046 nan 8.310 nan 0.000 0.459 133 K N -0.441 119.974 120.400 0.025 0.000 2.057 133 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 133 K C 1.767 178.338 176.600 -0.048 0.000 1.049 133 K CA 2.105 58.373 56.287 -0.030 0.000 0.931 133 K CB -0.259 32.194 32.500 -0.077 0.000 0.714 133 K HN 0.485 nan 8.250 nan 0.000 0.440 134 H N -0.036 119.037 119.070 0.006 0.000 2.353 134 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 134 H C 2.006 177.339 175.328 0.008 0.000 1.090 134 H CA 1.601 57.653 56.048 0.007 0.000 1.327 134 H CB -0.014 29.752 29.762 0.006 0.000 1.383 134 H HN 0.274 nan 8.280 nan 0.000 0.508 135 A N 0.153 123.050 122.820 0.129 0.000 1.933 135 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 135 A C 2.533 180.144 177.584 0.045 0.000 1.175 135 A CA 1.511 53.591 52.037 0.071 0.000 0.628 135 A CB -0.717 18.311 19.000 0.047 0.000 0.814 135 A HN 0.248 nan 8.150 nan 0.000 0.444 136 V N -0.676 119.257 119.914 0.032 0.000 2.307 136 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 136 V C 2.554 178.660 176.094 0.020 0.000 1.045 136 V CA 1.880 64.191 62.300 0.018 0.000 1.024 136 V CB -0.683 31.143 31.823 0.005 0.000 0.651 136 V HN 0.358 nan 8.190 nan 0.000 0.449 137 V N 0.894 120.815 119.914 0.013 0.000 2.332 137 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 137 V C 2.358 178.478 176.094 0.043 0.000 1.055 137 V CA 2.277 64.585 62.300 0.013 0.000 1.038 137 V CB -0.793 31.020 31.823 -0.015 0.000 0.651 137 V HN 0.607 nan 8.190 nan 0.000 0.450 138 N N -0.118 118.619 118.700 0.061 0.000 2.166 138 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 138 N C 1.606 177.165 175.510 0.081 0.000 1.019 138 N CA 1.200 54.294 53.050 0.074 0.000 0.856 138 N CB -0.522 38.009 38.487 0.073 0.000 0.993 138 N HN 0.374 nan 8.380 nan 0.000 0.426 139 L N 1.287 122.545 121.223 0.058 0.000 2.056 139 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 139 L C 1.905 178.836 176.870 0.100 0.000 1.078 139 L CA 1.182 56.056 54.840 0.058 0.000 0.749 139 L CB -0.473 41.598 42.059 0.020 0.000 0.901 139 L HN 0.087 nan 8.230 nan 0.000 0.433 140 I N -0.507 120.106 120.570 0.071 0.000 2.394 140 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 140 I C 1.854 178.016 176.117 0.076 0.000 1.136 140 I CA 1.437 62.777 61.300 0.066 0.000 1.425 140 I CB -0.460 37.561 38.000 0.036 0.000 1.079 140 I HN 0.393 nan 8.210 nan 0.000 0.425 141 N N -0.365 118.382 118.700 0.079 0.000 2.453 141 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 141 N C 0.458 176.017 175.510 0.082 0.000 1.041 141 N CA -0.006 53.083 53.050 0.065 0.000 0.900 141 N CB -0.004 38.520 38.487 0.062 0.000 0.961 141 N HN 0.214 nan 8.380 nan 0.000 0.443 142 Y N 2.622 122.926 120.300 0.008 0.000 2.650 142 Y HA -0.031 4.519 4.550 0.000 0.000 0.331 142 Y C -0.450 175.452 175.900 0.005 0.000 1.165 142 Y CA 0.439 58.543 58.100 0.007 0.000 1.473 142 Y CB 0.023 38.487 38.460 0.007 0.000 1.224 142 Y HN 0.033 nan 8.280 nan 0.000 0.533 143 Q N 4.976 124.358 119.800 -0.697 0.000 2.284 143 Q HA 0.244 4.584 4.340 -0.000 0.000 0.269 143 Q C -1.993 173.626 176.000 -0.636 0.000 1.026 143 Q CA -0.894 54.554 55.803 -0.591 0.000 0.831 143 Q CB 2.330 30.920 28.738 -0.247 0.000 1.322 143 Q HN 0.653 nan 8.270 nan 0.000 0.419 144 D N 1.582 121.663 120.400 -0.532 0.000 2.365 144 D HA 0.124 4.764 4.640 -0.000 0.000 0.235 144 D C -0.388 175.824 176.300 -0.147 0.000 1.368 144 D CA -0.275 53.554 54.000 -0.286 0.000 1.001 144 D CB 1.117 41.783 40.800 -0.222 0.000 1.364 144 D HN 0.403 nan 8.370 nan 0.000 0.577 145 D N 2.206 122.546 120.400 -0.100 0.000 2.378 145 D HA -0.046 4.594 4.640 -0.000 0.000 0.222 145 D C 1.614 177.895 176.300 -0.032 0.000 0.980 145 D CA 0.484 54.448 54.000 -0.059 0.000 0.907 145 D CB 0.385 41.156 40.800 -0.048 0.000 0.899 145 D HN 0.498 nan 8.370 nan 0.000 0.527 146 A N 0.856 123.661 122.820 -0.024 0.000 2.067 146 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 146 A C 2.035 179.623 177.584 0.008 0.000 1.156 146 A CA 0.667 52.702 52.037 -0.004 0.000 0.683 146 A CB -0.002 19.001 19.000 0.005 0.000 0.808 146 A HN -0.042 nan 8.150 nan 0.000 0.455 147 E N 0.413 120.620 120.200 0.011 0.000 2.153 147 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 147 E C 1.939 178.552 176.600 0.021 0.000 0.988 147 E CA 0.769 57.189 56.400 0.034 0.000 0.811 147 E CB -0.427 29.308 29.700 0.059 0.000 0.746 147 E HN 0.706 nan 8.360 nan 0.000 0.466 148 L N 0.796 122.022 121.223 0.005 0.000 2.021 148 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 148 L C 1.653 178.527 176.870 0.007 0.000 1.074 148 L CA 1.166 56.008 54.840 0.003 0.000 0.760 148 L CB -0.778 41.277 42.059 -0.005 0.000 0.889 148 L HN -0.017 nan 8.230 nan 0.000 0.433 149 A N 0.000 122.824 122.820 0.006 0.000 0.000 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 149 A CA 0.000 52.041 52.037 0.007 0.000 0.000 149 A CB 0.000 19.003 19.000 0.005 0.000 0.000 149 A HN 0.000 nan 8.150 nan 0.000 0.000