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 3kdp_1_G DATA FIRST_RESID 23 DATA SEQUENCE YETVRNGGLI FAALAFIVGL IILLSKR 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 23 Y HA 0.000 nan 4.550 nan 0.000 0.201 23 Y C 0.000 175.908 175.900 0.014 0.000 1.272 23 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 23 Y CB 0.000 38.466 38.460 0.011 0.000 1.050 24 E N 0.400 120.711 120.200 0.185 0.000 2.171 24 E HA -0.204 4.146 4.350 0.000 0.000 0.197 24 E C 1.620 178.273 176.600 0.088 0.000 0.997 24 E CA 1.997 58.460 56.400 0.105 0.000 0.810 24 E CB -0.134 29.608 29.700 0.070 0.000 0.738 24 E HN 0.510 nan 8.360 nan 0.000 0.467 25 T N -2.230 112.376 114.554 0.086 0.000 3.148 25 T HA 0.063 4.413 4.350 0.000 0.000 0.253 25 T C 1.721 176.468 174.700 0.079 0.000 1.134 25 T CA 0.258 62.397 62.100 0.065 0.000 1.051 25 T CB 0.244 69.137 68.868 0.043 0.000 0.959 25 T HN -0.023 nan 8.240 nan 0.000 0.525 26 V N 0.690 120.675 119.914 0.118 0.000 3.085 26 V HA 0.172 4.292 4.120 0.000 0.000 0.245 26 V C 2.700 178.864 176.094 0.116 0.000 1.114 26 V CA 0.254 62.633 62.300 0.131 0.000 1.108 26 V CB -0.443 31.499 31.823 0.197 0.000 0.798 26 V HN 0.310 nan 8.190 nan 0.000 0.471 27 R N 1.300 121.864 120.500 0.106 0.000 2.081 27 R HA -0.044 4.296 4.340 0.000 0.000 0.235 27 R C 1.701 178.034 176.300 0.055 0.000 1.131 27 R CA 1.507 57.646 56.100 0.065 0.000 0.960 27 R CB -0.388 29.934 30.300 0.038 0.000 0.856 27 R HN 0.477 nan 8.270 nan 0.000 0.436 28 N N 0.136 118.867 118.700 0.052 0.000 2.515 28 N HA -0.022 4.718 4.740 0.000 0.000 0.191 28 N C 1.256 176.792 175.510 0.043 0.000 1.182 28 N CA 0.740 53.812 53.050 0.037 0.000 0.879 28 N CB 0.644 39.147 38.487 0.027 0.000 0.984 28 N HN 0.367 nan 8.380 nan 0.000 0.453 29 G N -0.146 108.696 108.800 0.070 0.000 2.576 29 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 29 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 29 G C 1.427 176.411 174.900 0.139 0.000 1.143 29 G CA 0.439 45.599 45.100 0.101 0.000 0.819 29 G HN 0.321 nan 8.290 nan 0.000 0.534 30 G N 0.853 109.724 108.800 0.118 0.000 2.494 30 G HA2 0.012 3.972 3.960 0.000 0.000 0.216 30 G HA3 0.012 3.972 3.960 0.000 0.000 0.216 30 G C 1.602 176.565 174.900 0.105 0.000 1.140 30 G CA 0.075 45.250 45.100 0.126 0.000 0.801 30 G HN 0.361 nan 8.290 nan 0.000 0.536 31 L N 0.598 121.865 121.223 0.073 0.000 2.549 31 L HA 0.036 4.376 4.340 0.000 0.000 0.229 31 L C 2.148 179.042 176.870 0.039 0.000 1.158 31 L CA 0.105 54.981 54.840 0.060 0.000 0.842 31 L CB -0.302 41.782 42.059 0.042 0.000 0.952 31 L HN 0.168 nan 8.230 nan 0.000 0.452 32 I N -1.204 119.370 120.570 0.006 0.000 2.726 32 I HA -0.060 4.110 4.170 0.000 0.000 0.243 32 I C 2.095 178.140 176.117 -0.120 0.000 1.082 32 I CA 1.104 62.341 61.300 -0.105 0.000 1.447 32 I CB -1.042 36.813 38.000 -0.243 0.000 1.250 32 I HN 0.062 nan 8.210 nan 0.000 0.453 33 F N 1.862 121.822 119.950 0.016 0.000 2.583 33 F HA -0.028 4.499 4.527 0.000 0.000 0.297 33 F C 2.406 178.198 175.800 -0.014 0.000 1.131 33 F CA 0.907 58.907 58.000 0.001 0.000 1.467 33 F CB -0.759 38.239 39.000 -0.004 0.000 1.097 33 F HN 0.034 nan 8.300 nan 0.000 0.586 34 A N -0.112 122.790 122.820 0.136 0.000 1.861 34 A HA 0.160 4.481 4.320 0.000 0.000 0.212 34 A C 2.385 180.014 177.584 0.076 0.000 1.199 34 A CA 1.046 53.120 52.037 0.061 0.000 0.613 34 A CB -1.164 17.890 19.000 0.089 0.000 0.846 34 A HN 0.218 nan 8.150 nan 0.000 0.446 35 A N -0.550 122.346 122.820 0.127 0.000 2.070 35 A HA 0.100 4.420 4.320 0.000 0.000 0.220 35 A C 1.684 179.333 177.584 0.109 0.000 1.159 35 A CA 0.955 53.094 52.037 0.169 0.000 0.656 35 A CB -0.507 18.553 19.000 0.099 0.000 0.800 35 A HN 0.426 nan 8.150 nan 0.000 0.453 36 L N -1.162 120.090 121.223 0.049 0.000 2.672 36 L HA 0.201 4.541 4.340 0.000 0.000 0.236 36 L C 1.663 178.561 176.870 0.046 0.000 1.186 36 L CA 0.384 55.245 54.840 0.036 0.000 0.977 36 L CB 0.036 42.093 42.059 -0.003 0.000 1.203 36 L HN 0.444 nan 8.230 nan 0.000 0.448 37 A N -1.895 120.940 122.820 0.025 0.000 2.263 37 A HA 0.171 4.491 4.320 0.000 0.000 0.200 37 A C 1.332 178.862 177.584 -0.090 0.000 1.428 37 A CA -0.134 51.872 52.037 -0.052 0.000 1.050 37 A CB -0.054 18.873 19.000 -0.121 0.000 1.226 37 A HN 0.216 nan 8.150 nan 0.000 0.501 38 F N 0.662 120.625 119.950 0.022 0.000 2.456 38 F HA 0.169 4.696 4.527 0.000 0.000 0.298 38 F C 1.874 177.681 175.800 0.011 0.000 1.104 38 F CA 0.888 58.897 58.000 0.014 0.000 1.435 38 F CB 0.002 39.008 39.000 0.010 0.000 1.078 38 F HN 0.165 nan 8.300 nan 0.000 0.546 39 I N -1.547 119.127 120.570 0.173 0.000 2.556 39 I HA -0.132 4.038 4.170 0.000 0.000 0.251 39 I C 2.096 178.253 176.117 0.066 0.000 1.105 39 I CA 0.573 61.935 61.300 0.103 0.000 1.436 39 I CB -0.489 37.556 38.000 0.075 0.000 1.139 39 I HN -0.205 nan 8.210 nan 0.000 0.438 40 V N 1.454 121.398 119.914 0.050 0.000 2.720 40 V HA -0.168 3.952 4.120 0.000 0.000 0.256 40 V C 2.506 178.618 176.094 0.030 0.000 1.082 40 V CA 1.972 64.292 62.300 0.033 0.000 1.101 40 V CB -1.256 30.582 31.823 0.026 0.000 0.693 40 V HN 0.564 nan 8.190 nan 0.000 0.479 41 G N -0.536 108.286 108.800 0.037 0.000 2.403 41 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 41 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 41 G C 1.510 176.440 174.900 0.050 0.000 1.154 41 G CA 0.360 45.482 45.100 0.037 0.000 0.784 41 G HN 0.449 nan 8.290 nan 0.000 0.538 42 L N 0.683 121.945 121.223 0.065 0.000 2.201 42 L HA 0.015 4.355 4.340 0.000 0.000 0.212 42 L C 2.451 179.342 176.870 0.036 0.000 1.105 42 L CA 0.500 55.372 54.840 0.054 0.000 0.775 42 L CB -0.235 41.858 42.059 0.057 0.000 0.913 42 L HN 0.191 nan 8.230 nan 0.000 0.440 43 I N -0.516 120.074 120.570 0.033 0.000 2.876 43 I HA -0.127 4.043 4.170 0.000 0.000 0.264 43 I C 2.250 178.379 176.117 0.020 0.000 1.204 43 I CA 1.168 62.482 61.300 0.024 0.000 1.485 43 I CB -0.340 37.673 38.000 0.023 0.000 1.103 43 I HN 0.228 nan 8.210 nan 0.000 0.446 44 I N 0.037 120.619 120.570 0.021 0.000 3.030 44 I HA -0.158 4.012 4.170 0.000 0.000 0.270 44 I C 2.358 178.486 176.117 0.017 0.000 1.211 44 I CA 0.464 61.774 61.300 0.016 0.000 1.479 44 I CB 0.018 38.026 38.000 0.014 0.000 1.105 44 I HN 0.146 nan 8.210 nan 0.000 0.447 45 L N 1.055 122.291 121.223 0.022 0.000 2.049 45 L HA 0.004 4.344 4.340 0.000 0.000 0.203 45 L C 1.972 178.852 176.870 0.018 0.000 1.074 45 L CA 1.787 56.640 54.840 0.022 0.000 0.749 45 L CB -0.324 41.753 42.059 0.029 0.000 0.907 45 L HN 0.091 nan 8.230 nan 0.000 0.439 46 L N -0.409 120.825 121.223 0.019 0.000 2.711 46 L HA 0.020 4.360 4.340 0.000 0.000 0.242 46 L C 1.159 178.037 176.870 0.012 0.000 1.153 46 L CA 0.231 55.080 54.840 0.015 0.000 0.898 46 L CB -0.764 41.304 42.059 0.015 0.000 1.044 46 L HN 0.217 nan 8.230 nan 0.000 0.437 47 S N 1.195 116.902 115.700 0.012 0.000 4.139 47 S HA 0.138 4.608 4.470 0.000 0.000 0.215 47 S C 0.857 175.462 174.600 0.009 0.000 1.390 47 S CA -0.091 58.115 58.200 0.010 0.000 0.885 47 S CB -0.589 62.617 63.200 0.010 0.000 1.560 47 S HN 0.465 nan 8.310 nan 0.000 0.449 48 K N 0.892 121.297 120.400 0.008 0.000 3.556 48 K HA -0.161 4.159 4.320 0.000 0.000 0.272 48 K C 0.124 176.728 176.600 0.008 0.000 1.243 48 K CA 0.777 57.068 56.287 0.007 0.000 0.981 48 K CB -0.917 31.587 32.500 0.006 0.000 1.319 48 K HN 0.760 nan 8.250 nan 0.000 0.505 49 R N 0.000 120.505 120.500 0.009 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 56.106 56.100 0.010 0.000 0.921 49 R CB 0.000 30.305 30.300 0.008 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535