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_H 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 0.407 120.718 120.200 0.185 0.000 2.171 24 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 24 E C 1.620 178.272 176.600 0.088 0.000 0.997 24 E CA 1.994 58.458 56.400 0.105 0.000 0.810 24 E CB -0.132 29.610 29.700 0.070 0.000 0.738 24 E HN 0.511 nan 8.360 nan 0.000 0.467 25 T N -2.230 112.375 114.554 0.086 0.000 3.148 25 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 25 T C 1.725 176.472 174.700 0.079 0.000 1.134 25 T CA 0.257 62.396 62.100 0.064 0.000 1.051 25 T CB 0.242 69.136 68.868 0.043 0.000 0.959 25 T HN -0.024 nan 8.240 nan 0.000 0.525 26 V N 0.710 120.695 119.914 0.118 0.000 2.949 26 V HA 0.169 4.289 4.120 -0.000 0.000 0.245 26 V C 2.701 178.865 176.094 0.117 0.000 1.086 26 V CA 0.265 62.643 62.300 0.130 0.000 1.097 26 V CB -0.446 31.495 31.823 0.196 0.000 0.762 26 V HN 0.311 nan 8.190 nan 0.000 0.470 27 R N 1.295 121.859 120.500 0.107 0.000 2.081 27 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 27 R C 1.707 178.040 176.300 0.055 0.000 1.131 27 R CA 1.506 57.645 56.100 0.066 0.000 0.960 27 R CB -0.391 29.932 30.300 0.039 0.000 0.856 27 R HN 0.477 nan 8.270 nan 0.000 0.436 28 N N 0.137 118.868 118.700 0.051 0.000 2.515 28 N HA -0.023 4.717 4.740 -0.000 0.000 0.191 28 N C 1.261 176.796 175.510 0.041 0.000 1.182 28 N CA 0.750 53.822 53.050 0.037 0.000 0.879 28 N CB 0.635 39.138 38.487 0.027 0.000 0.984 28 N HN 0.368 nan 8.380 nan 0.000 0.453 29 G N -0.170 108.671 108.800 0.069 0.000 2.576 29 G HA2 0.021 3.981 3.960 -0.000 0.000 0.210 29 G HA3 0.021 3.981 3.960 -0.000 0.000 0.210 29 G C 1.423 176.406 174.900 0.137 0.000 1.143 29 G CA 0.435 45.594 45.100 0.099 0.000 0.819 29 G HN 0.322 nan 8.290 nan 0.000 0.534 30 G N 0.838 109.708 108.800 0.117 0.000 2.494 30 G HA2 0.018 3.978 3.960 -0.000 0.000 0.216 30 G HA3 0.018 3.978 3.960 -0.000 0.000 0.216 30 G C 1.600 176.563 174.900 0.105 0.000 1.140 30 G CA 0.059 45.235 45.100 0.126 0.000 0.801 30 G HN 0.359 nan 8.290 nan 0.000 0.536 31 L N 0.602 121.869 121.223 0.073 0.000 2.549 31 L HA 0.032 4.372 4.340 -0.000 0.000 0.229 31 L C 2.155 179.049 176.870 0.039 0.000 1.158 31 L CA 0.128 55.004 54.840 0.060 0.000 0.842 31 L CB -0.306 41.778 42.059 0.041 0.000 0.952 31 L HN 0.170 nan 8.230 nan 0.000 0.452 32 I N -1.223 119.350 120.570 0.005 0.000 2.726 32 I HA -0.061 4.109 4.170 -0.000 0.000 0.243 32 I C 2.094 178.140 176.117 -0.118 0.000 1.082 32 I CA 1.102 62.339 61.300 -0.105 0.000 1.447 32 I CB -1.045 36.809 38.000 -0.244 0.000 1.250 32 I HN 0.061 nan 8.210 nan 0.000 0.453 33 F N 1.870 121.829 119.950 0.015 0.000 2.583 33 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 33 F C 2.404 178.196 175.800 -0.014 0.000 1.131 33 F CA 0.891 58.891 58.000 0.001 0.000 1.467 33 F CB -0.766 38.231 39.000 -0.004 0.000 1.097 33 F HN 0.032 nan 8.300 nan 0.000 0.586 34 A N -0.086 122.817 122.820 0.138 0.000 1.861 34 A HA 0.153 4.473 4.320 -0.000 0.000 0.212 34 A C 2.390 180.021 177.584 0.077 0.000 1.199 34 A CA 1.063 53.138 52.037 0.063 0.000 0.613 34 A CB -1.175 17.879 19.000 0.091 0.000 0.846 34 A HN 0.219 nan 8.150 nan 0.000 0.446 35 A N -0.550 122.347 122.820 0.129 0.000 2.070 35 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 35 A C 1.691 179.342 177.584 0.111 0.000 1.159 35 A CA 0.978 53.118 52.037 0.171 0.000 0.656 35 A CB -0.514 18.547 19.000 0.101 0.000 0.800 35 A HN 0.428 nan 8.150 nan 0.000 0.453 36 L N -1.167 120.087 121.223 0.051 0.000 2.672 36 L HA 0.197 4.537 4.340 -0.000 0.000 0.236 36 L C 1.669 178.568 176.870 0.047 0.000 1.186 36 L CA 0.382 55.245 54.840 0.038 0.000 0.977 36 L CB 0.028 42.088 42.059 0.001 0.000 1.203 36 L HN 0.445 nan 8.230 nan 0.000 0.448 37 A N -1.905 120.931 122.820 0.026 0.000 2.263 37 A HA 0.171 4.491 4.320 -0.000 0.000 0.200 37 A C 1.334 178.863 177.584 -0.093 0.000 1.428 37 A CA -0.134 51.871 52.037 -0.053 0.000 1.050 37 A CB -0.053 18.873 19.000 -0.122 0.000 1.226 37 A HN 0.216 nan 8.150 nan 0.000 0.501 38 F N 0.672 120.635 119.950 0.022 0.000 2.456 38 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 38 F C 1.884 177.690 175.800 0.011 0.000 1.104 38 F CA 0.873 58.882 58.000 0.015 0.000 1.435 38 F CB 0.002 39.008 39.000 0.011 0.000 1.078 38 F HN 0.164 nan 8.300 nan 0.000 0.546 39 I N -1.503 119.172 120.570 0.174 0.000 2.429 39 I HA -0.136 4.034 4.170 -0.000 0.000 0.247 39 I C 2.102 178.258 176.117 0.066 0.000 1.099 39 I CA 0.608 61.970 61.300 0.103 0.000 1.422 39 I CB -0.517 37.528 38.000 0.076 0.000 1.112 39 I HN -0.202 nan 8.210 nan 0.000 0.430 40 V N 1.450 121.393 119.914 0.050 0.000 2.720 40 V HA -0.164 3.956 4.120 -0.000 0.000 0.256 40 V C 2.498 178.610 176.094 0.030 0.000 1.082 40 V CA 1.953 64.273 62.300 0.033 0.000 1.101 40 V CB -1.242 30.596 31.823 0.026 0.000 0.693 40 V HN 0.563 nan 8.190 nan 0.000 0.479 41 G N -0.555 108.267 108.800 0.037 0.000 2.403 41 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 41 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 41 G C 1.509 176.439 174.900 0.050 0.000 1.154 41 G CA 0.336 45.458 45.100 0.036 0.000 0.784 41 G HN 0.445 nan 8.290 nan 0.000 0.538 42 L N 0.699 121.961 121.223 0.065 0.000 2.201 42 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 42 L C 2.482 179.374 176.870 0.036 0.000 1.105 42 L CA 0.531 55.403 54.840 0.054 0.000 0.775 42 L CB -0.250 41.844 42.059 0.058 0.000 0.913 42 L HN 0.189 nan 8.230 nan 0.000 0.440 43 I N -0.491 120.099 120.570 0.033 0.000 2.876 43 I HA -0.137 4.033 4.170 -0.000 0.000 0.264 43 I C 2.264 178.393 176.117 0.020 0.000 1.204 43 I CA 1.209 62.523 61.300 0.024 0.000 1.485 43 I CB -0.375 37.639 38.000 0.023 0.000 1.103 43 I HN 0.230 nan 8.210 nan 0.000 0.446 44 I N 0.018 120.601 120.570 0.021 0.000 3.030 44 I HA -0.158 4.012 4.170 -0.000 0.000 0.270 44 I C 2.360 178.487 176.117 0.017 0.000 1.211 44 I CA 0.454 61.764 61.300 0.016 0.000 1.479 44 I CB 0.011 38.019 38.000 0.013 0.000 1.105 44 I HN 0.144 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 0.002 4.342 4.340 -0.000 0.000 0.203 45 L C 1.974 178.855 176.870 0.018 0.000 1.074 45 L CA 1.790 56.643 54.840 0.022 0.000 0.749 45 L CB -0.326 41.751 42.059 0.029 0.000 0.907 45 L HN 0.092 nan 8.230 nan 0.000 0.439 46 L N -0.407 120.827 121.223 0.019 0.000 2.711 46 L HA 0.019 4.359 4.340 -0.000 0.000 0.242 46 L C 1.169 178.046 176.870 0.012 0.000 1.153 46 L CA 0.236 55.085 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 0.219 nan 8.230 nan 0.000 0.437 47 S N 1.202 116.909 115.700 0.013 0.000 4.139 47 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 47 S C 0.860 175.465 174.600 0.009 0.000 1.390 47 S CA -0.082 58.124 58.200 0.010 0.000 0.885 47 S CB -0.594 62.612 63.200 0.010 0.000 1.560 47 S HN 0.465 nan 8.310 nan 0.000 0.449 48 K N 0.874 121.279 120.400 0.008 0.000 3.556 48 K HA -0.161 4.159 4.320 -0.000 0.000 0.272 48 K C 0.125 176.729 176.600 0.008 0.000 1.243 48 K CA 0.771 57.062 56.287 0.007 0.000 0.981 48 K CB -0.918 31.586 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