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 1xrx_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTIEVDDELY SYIASHTKHI GESASDILRR XLKF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.024 0.000 0.988 2 K CA 0.000 56.299 56.287 0.020 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 T N 2.261 116.828 114.554 0.023 0.000 2.882 3 T HA 0.599 4.949 4.350 0.000 0.000 0.287 3 T C -0.073 174.644 174.700 0.028 0.000 0.992 3 T CA -0.262 61.855 62.100 0.028 0.000 1.076 3 T CB 0.417 69.301 68.868 0.026 0.000 0.961 3 T HN 0.290 nan 8.240 nan 0.000 0.490 4 I N 2.168 122.761 120.570 0.037 0.000 2.608 4 I HA 0.373 4.543 4.170 0.000 0.000 0.295 4 I C -0.084 176.062 176.117 0.048 0.000 1.049 4 I CA -0.789 60.533 61.300 0.036 0.000 1.063 4 I CB 2.391 40.412 38.000 0.035 0.000 1.248 4 I HN 0.530 nan 8.210 nan 0.000 0.424 5 E N 5.661 125.884 120.200 0.038 0.000 2.151 5 E HA 0.579 4.929 4.350 0.000 0.000 0.275 5 E C -1.417 175.213 176.600 0.049 0.000 0.936 5 E CA -0.628 55.796 56.400 0.041 0.000 0.777 5 E CB 1.645 31.358 29.700 0.023 0.000 1.108 5 E HN 0.426 nan 8.360 nan 0.000 0.401 6 V N 0.924 120.882 119.914 0.072 0.000 3.001 6 V HA 0.511 4.631 4.120 0.000 0.000 0.314 6 V C -0.573 175.567 176.094 0.076 0.000 1.099 6 V CA -1.162 61.187 62.300 0.081 0.000 0.989 6 V CB 1.676 33.573 31.823 0.123 0.000 1.040 6 V HN 0.789 nan 8.190 nan 0.000 0.434 7 D N 0.725 121.163 120.400 0.063 0.000 2.357 7 D HA 0.180 4.820 4.640 0.000 0.000 0.242 7 D C 0.498 176.848 176.300 0.082 0.000 1.153 7 D CA -0.170 53.860 54.000 0.050 0.000 0.918 7 D CB 0.565 41.384 40.800 0.032 0.000 1.181 7 D HN 0.523 nan 8.370 nan 0.000 0.435 8 D N 0.266 120.699 120.400 0.054 0.000 2.116 8 D HA -0.235 4.405 4.640 0.000 0.000 0.193 8 D C 1.531 177.908 176.300 0.129 0.000 0.998 8 D CA 1.386 55.428 54.000 0.070 0.000 0.836 8 D CB -0.234 40.580 40.800 0.024 0.000 0.951 8 D HN 0.789 nan 8.370 nan 0.000 0.449 9 E N -0.114 120.141 120.200 0.092 0.000 2.085 9 E HA -0.185 4.165 4.350 0.000 0.000 0.194 9 E C 2.087 178.769 176.600 0.136 0.000 0.994 9 E CA 0.531 56.989 56.400 0.096 0.000 0.801 9 E CB -0.090 29.636 29.700 0.043 0.000 0.743 9 E HN 0.107 nan 8.360 nan 0.000 0.453 10 L N 0.292 121.588 121.223 0.122 0.000 2.141 10 L HA -0.142 4.198 4.340 0.000 0.000 0.209 10 L C 2.120 179.112 176.870 0.203 0.000 1.094 10 L CA 1.635 56.560 54.840 0.142 0.000 0.763 10 L CB -0.734 41.380 42.059 0.091 0.000 0.908 10 L HN 0.245 nan 8.230 nan 0.000 0.437 11 Y N -0.327 120.024 120.300 0.085 0.000 2.163 11 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 11 Y C 2.613 178.567 175.900 0.091 0.000 1.136 11 Y CA 1.980 60.125 58.100 0.074 0.000 1.147 11 Y CB -0.414 38.075 38.460 0.049 0.000 0.987 11 Y HN 0.223 nan 8.280 nan 0.000 0.509 12 S N -0.457 115.437 115.700 0.322 0.000 2.382 12 S HA -0.248 4.222 4.470 0.000 0.000 0.228 12 S C 1.719 176.413 174.600 0.158 0.000 1.027 12 S CA 1.441 59.775 58.200 0.224 0.000 0.991 12 S CB -0.868 62.456 63.200 0.207 0.000 0.823 12 S HN 0.671 nan 8.310 nan 0.000 0.469 13 Y N 2.086 122.424 120.300 0.064 0.000 2.181 13 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 13 Y C 1.870 177.829 175.900 0.098 0.000 1.146 13 Y CA 1.101 59.252 58.100 0.084 0.000 1.164 13 Y CB -0.419 38.072 38.460 0.052 0.000 0.982 13 Y HN 0.196 nan 8.280 nan 0.000 0.515 14 I N -0.347 120.212 120.570 -0.019 0.000 2.252 14 I HA -0.278 3.892 4.170 0.000 0.000 0.245 14 I C 2.641 178.668 176.117 -0.151 0.000 1.102 14 I CA 1.117 62.319 61.300 -0.162 0.000 1.385 14 I CB -0.773 37.128 38.000 -0.165 0.000 1.064 14 I HN 0.281 nan 8.210 nan 0.000 0.414 15 A N 0.855 123.552 122.820 -0.204 0.000 1.933 15 A HA -0.227 4.093 4.320 0.000 0.000 0.218 15 A C 2.426 179.966 177.584 -0.073 0.000 1.175 15 A CA 2.118 54.054 52.037 -0.168 0.000 0.628 15 A CB -0.852 18.045 19.000 -0.172 0.000 0.814 15 A HN 0.532 nan 8.150 nan 0.000 0.444 16 S N -1.226 114.444 115.700 -0.049 0.000 2.547 16 S HA -0.135 4.335 4.470 0.000 0.000 0.235 16 S C 1.192 175.687 174.600 -0.176 0.000 0.980 16 S CA 1.276 59.426 58.200 -0.083 0.000 0.941 16 S CB -0.671 62.486 63.200 -0.071 0.000 0.763 16 S HN 0.674 nan 8.310 nan 0.000 0.532 17 H N 1.163 120.108 119.070 -0.208 0.000 2.526 17 H HA 0.330 4.886 4.556 0.000 0.000 0.274 17 H C 0.102 175.350 175.328 -0.133 0.000 0.999 17 H CA 0.147 56.078 56.048 -0.196 0.000 1.157 17 H CB -0.071 29.542 29.762 -0.248 0.000 1.407 17 H HN 0.290 nan 8.280 nan 0.000 0.568 18 T N 1.448 115.976 114.554 -0.043 0.000 2.902 18 T HA -0.006 4.344 4.350 0.000 0.000 0.301 18 T C 1.135 175.781 174.700 -0.090 0.000 1.012 18 T CA 0.105 62.179 62.100 -0.043 0.000 1.151 18 T CB 0.820 69.665 68.868 -0.039 0.000 0.946 18 T HN 0.266 nan 8.240 nan 0.000 0.542 19 K N 1.364 121.693 120.400 -0.118 0.000 2.399 19 K HA 0.092 4.412 4.320 0.000 0.000 0.196 19 K C 0.255 176.560 176.600 -0.492 0.000 1.117 19 K CA 0.621 56.727 56.287 -0.300 0.000 0.965 19 K CB 0.539 32.826 32.500 -0.356 0.000 0.983 19 K HN 0.617 nan 8.250 nan 0.000 0.531 20 H N 1.115 120.174 119.070 -0.018 0.000 2.792 20 H HA 0.306 4.862 4.556 0.000 0.000 0.298 20 H C 0.049 175.369 175.328 -0.013 0.000 1.042 20 H CA -0.706 55.333 56.048 -0.015 0.000 1.300 20 H CB 0.791 30.546 29.762 -0.013 0.000 1.431 20 H HN -0.066 nan 8.280 nan 0.000 0.496 21 I N 2.138 122.739 120.570 0.052 0.000 3.015 21 I HA -0.217 3.953 4.170 0.000 0.000 0.309 21 I C 1.411 177.554 176.117 0.044 0.000 1.229 21 I CA 1.519 62.838 61.300 0.032 0.000 1.430 21 I CB 0.124 38.135 38.000 0.018 0.000 1.347 21 I HN 1.028 nan 8.210 nan 0.000 0.544 22 G N 3.981 112.801 108.800 0.033 0.000 2.176 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 22 G C 0.206 175.126 174.900 0.033 0.000 0.979 22 G CA 0.232 45.351 45.100 0.031 0.000 0.641 22 G HN 0.816 nan 8.290 nan 0.000 0.530 23 E N 1.059 121.287 120.200 0.045 0.000 2.408 23 E HA 0.526 4.876 4.350 0.000 0.000 0.259 23 E C 0.906 177.521 176.600 0.024 0.000 1.110 23 E CA 0.017 56.441 56.400 0.041 0.000 0.929 23 E CB 0.723 30.468 29.700 0.075 0.000 0.971 23 E HN 0.708 nan 8.360 nan 0.000 0.438 24 S N 0.964 116.674 115.700 0.017 0.000 2.624 24 S HA 0.345 4.815 4.470 0.000 0.000 0.263 24 S C 1.091 175.694 174.600 0.004 0.000 1.287 24 S CA -0.297 57.910 58.200 0.013 0.000 0.990 24 S CB 1.359 64.567 63.200 0.014 0.000 0.950 24 S HN 0.742 nan 8.310 nan 0.000 0.561 25 A N 1.363 124.182 122.820 -0.001 0.000 1.930 25 A HA 0.014 4.334 4.320 0.000 0.000 0.217 25 A C 2.335 179.919 177.584 0.000 0.000 1.175 25 A CA 1.706 53.732 52.037 -0.018 0.000 0.627 25 A CB -1.527 17.464 19.000 -0.015 0.000 0.815 25 A HN 0.815 nan 8.150 nan 0.000 0.443 26 S N 0.324 116.035 115.700 0.017 0.000 2.359 26 S HA -0.159 4.311 4.470 0.000 0.000 0.224 26 S C 1.589 176.209 174.600 0.032 0.000 1.035 26 S CA 1.429 59.649 58.200 0.033 0.000 1.018 26 S CB -0.406 62.816 63.200 0.036 0.000 0.876 26 S HN 0.622 nan 8.310 nan 0.000 0.448 27 D N 1.129 121.541 120.400 0.020 0.000 2.144 27 D HA -0.013 4.627 4.640 0.000 0.000 0.200 27 D C 1.877 178.195 176.300 0.029 0.000 0.978 27 D CA 0.830 54.842 54.000 0.020 0.000 0.833 27 D CB -0.203 40.607 40.800 0.017 0.000 0.961 27 D HN 0.379 nan 8.370 nan 0.000 0.470 28 I N 0.694 121.275 120.570 0.019 0.000 2.193 28 I HA -0.209 3.961 4.170 0.000 0.000 0.240 28 I C 2.558 178.672 176.117 -0.005 0.000 1.084 28 I CA 0.631 61.935 61.300 0.008 0.000 1.365 28 I CB -0.226 37.762 38.000 -0.021 0.000 1.064 28 I HN -0.066 nan 8.210 nan 0.000 0.410 29 L N 0.324 121.545 121.223 -0.004 0.000 2.042 29 L HA -0.217 4.123 4.340 0.000 0.000 0.210 29 L C 2.811 179.713 176.870 0.052 0.000 1.076 29 L CA 1.488 56.331 54.840 0.006 0.000 0.749 29 L CB -0.574 41.495 42.059 0.016 0.000 0.893 29 L HN 0.174 nan 8.230 nan 0.000 0.432 30 R N -0.595 119.954 120.500 0.082 0.000 2.091 30 R HA -0.132 4.208 4.340 0.000 0.000 0.238 30 R C 1.564 177.910 176.300 0.077 0.000 1.136 30 R CA 0.778 56.952 56.100 0.123 0.000 0.959 30 R CB -0.233 30.109 30.300 0.070 0.000 0.856 30 R HN 0.273 nan 8.270 nan 0.000 0.437 34 K N 0.011 120.468 120.400 0.095 0.000 3.341 34 K HA -0.205 4.115 4.320 0.000 0.000 0.305 34 K C -0.119 176.559 176.600 0.130 0.000 1.270 34 K CA 1.170 57.508 56.287 0.085 0.000 0.897 34 K CB -1.546 30.995 32.500 0.068 0.000 1.264 34 K HN 0.348 nan 8.250 nan 0.000 0.468 35 F N 0.000 119.949 119.950 -0.001 0.000 2.286 35 F HA 0.000 4.527 4.527 0.000 0.000 0.279 35 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 35 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 35 F HN 0.000 nan 8.300 nan 0.000 0.574