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 3crp_1_E DATA FIRST_RESID 3 DATA SEQUENCE VKQLEDAVEE LLSANYHLEN AVARLKKLV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 0.000 0.000 1.184 4 K N 0.973 121.373 120.400 0.000 0.000 2.032 4 K HA -0.165 4.155 4.320 0.000 0.000 0.209 4 K C 2.062 178.663 176.600 0.001 0.000 1.048 4 K CA 2.367 58.654 56.287 -0.000 0.000 0.927 4 K CB -0.127 32.373 32.500 -0.000 0.000 0.712 4 K HN 0.585 nan 8.250 nan 0.000 0.441 5 Q N -0.228 119.572 119.800 0.001 0.000 2.084 5 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 5 Q C 2.080 178.081 176.000 0.003 0.000 0.978 5 Q CA 1.356 57.160 55.803 0.002 0.000 0.844 5 Q CB -0.180 28.560 28.738 0.002 0.000 0.898 5 Q HN 0.231 nan 8.270 nan 0.000 0.426 6 L N 1.435 122.660 121.223 0.003 0.000 2.012 6 L HA -0.218 4.122 4.340 0.000 0.000 0.210 6 L C 1.865 178.737 176.870 0.003 0.000 1.073 6 L CA 1.870 56.712 54.840 0.003 0.000 0.748 6 L CB -0.294 41.766 42.059 0.002 0.000 0.891 6 L HN 0.170 nan 8.230 nan 0.000 0.431 7 E N -0.831 119.370 120.200 0.002 0.000 2.110 7 E HA -0.218 4.132 4.350 0.000 0.000 0.193 7 E C 1.751 178.352 176.600 0.001 0.000 0.988 7 E CA 1.178 57.578 56.400 0.001 0.000 0.804 7 E CB -0.136 29.563 29.700 -0.001 0.000 0.745 7 E HN 0.553 nan 8.360 nan 0.000 0.458 8 D N 0.574 120.975 120.400 0.002 0.000 2.117 8 D HA -0.133 4.507 4.640 0.000 0.000 0.197 8 D C 1.869 178.173 176.300 0.006 0.000 0.987 8 D CA 1.300 55.302 54.000 0.003 0.000 0.829 8 D CB -0.253 40.549 40.800 0.004 0.000 0.961 8 D HN 0.164 nan 8.370 nan 0.000 0.460 9 A N 0.416 123.241 122.820 0.007 0.000 1.902 9 A HA -0.126 4.195 4.320 0.000 0.000 0.217 9 A C 2.498 180.089 177.584 0.011 0.000 1.181 9 A CA 1.144 53.187 52.037 0.010 0.000 0.623 9 A CB -0.698 18.307 19.000 0.009 0.000 0.818 9 A HN 0.149 nan 8.150 nan 0.000 0.443 10 V N -0.147 119.772 119.914 0.008 0.000 2.343 10 V HA -0.230 3.890 4.120 0.000 0.000 0.247 10 V C 2.553 178.652 176.094 0.008 0.000 1.051 10 V CA 2.362 64.667 62.300 0.008 0.000 1.036 10 V CB -0.686 31.139 31.823 0.005 0.000 0.654 10 V HN 0.659 nan 8.190 nan 0.000 0.451 11 E N 0.125 120.328 120.200 0.005 0.000 2.118 11 E HA -0.205 4.145 4.350 0.000 0.000 0.195 11 E C 2.250 178.858 176.600 0.013 0.000 0.992 11 E CA 1.200 57.601 56.400 0.002 0.000 0.804 11 E CB -0.139 29.559 29.700 -0.003 0.000 0.741 11 E HN 0.516 nan 8.360 nan 0.000 0.458 12 E N -0.062 120.150 120.200 0.020 0.000 2.072 12 E HA -0.141 4.209 4.350 0.000 0.000 0.191 12 E C 2.241 178.869 176.600 0.047 0.000 0.985 12 E CA 0.761 57.182 56.400 0.035 0.000 0.801 12 E CB -0.210 29.508 29.700 0.030 0.000 0.750 12 E HN 0.371 nan 8.360 nan 0.000 0.452 13 L N 0.512 121.757 121.223 0.036 0.000 2.131 13 L HA -0.147 4.193 4.340 0.000 0.000 0.210 13 L C 2.560 179.458 176.870 0.047 0.000 1.092 13 L CA 0.630 55.495 54.840 0.040 0.000 0.759 13 L CB -0.399 41.677 42.059 0.028 0.000 0.903 13 L HN 0.101 nan 8.230 nan 0.000 0.435 14 L N -1.088 120.155 121.223 0.034 0.000 2.083 14 L HA -0.184 4.156 4.340 0.000 0.000 0.209 14 L C 2.677 179.579 176.870 0.054 0.000 1.083 14 L CA 0.983 55.841 54.840 0.030 0.000 0.752 14 L CB -0.433 41.626 42.059 -0.001 0.000 0.899 14 L HN 0.204 nan 8.230 nan 0.000 0.433 15 S N -0.145 115.595 115.700 0.067 0.000 2.368 15 S HA -0.116 4.355 4.470 0.000 0.000 0.224 15 S C 2.205 176.957 174.600 0.253 0.000 1.029 15 S CA 1.094 59.375 58.200 0.135 0.000 0.988 15 S CB -0.187 63.102 63.200 0.148 0.000 0.838 15 S HN 0.490 nan 8.310 nan 0.000 0.462 16 A N 2.289 125.219 122.820 0.183 0.000 1.877 16 A HA -0.185 4.135 4.320 0.000 0.000 0.216 16 A C 1.942 179.616 177.584 0.151 0.000 1.186 16 A CA 2.026 54.167 52.037 0.174 0.000 0.620 16 A CB -0.926 18.133 19.000 0.098 0.000 0.822 16 A HN 0.511 nan 8.150 nan 0.000 0.443 17 N N -1.420 117.347 118.700 0.112 0.000 2.120 17 N HA -0.207 4.533 4.740 0.000 0.000 0.188 17 N C 1.585 177.151 175.510 0.093 0.000 1.024 17 N CA 1.920 55.020 53.050 0.084 0.000 0.852 17 N CB -0.512 38.014 38.487 0.066 0.000 1.003 17 N HN 0.558 nan 8.380 nan 0.000 0.424 18 Y N 0.723 120.992 120.300 -0.052 0.000 2.097 18 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 18 Y C 2.294 178.109 175.900 -0.142 0.000 1.152 18 Y CA 2.076 60.096 58.100 -0.134 0.000 1.136 18 Y CB -0.758 37.560 38.460 -0.236 0.000 0.975 18 Y HN 0.291 nan 8.280 nan 0.000 0.498 19 H N -0.697 118.324 119.070 -0.081 0.000 2.357 19 H HA -0.129 4.427 4.556 0.000 0.000 0.301 19 H C 2.269 177.519 175.328 -0.131 0.000 1.082 19 H CA 1.619 57.552 56.048 -0.192 0.000 1.342 19 H CB -0.532 29.204 29.762 -0.043 0.000 1.389 19 H HN 0.414 nan 8.280 nan 0.000 0.511 20 L N 1.614 122.871 121.223 0.057 0.000 2.046 20 L HA -0.134 4.206 4.340 0.000 0.000 0.208 20 L C 2.065 178.925 176.870 -0.018 0.000 1.077 20 L CA 1.685 56.537 54.840 0.021 0.000 0.747 20 L CB -0.475 41.604 42.059 0.033 0.000 0.896 20 L HN 0.138 nan 8.230 nan 0.000 0.432 21 E N -0.852 119.326 120.200 -0.037 0.000 2.152 21 E HA -0.172 4.178 4.350 0.000 0.000 0.192 21 E C 1.847 178.399 176.600 -0.080 0.000 0.983 21 E CA 0.833 57.207 56.400 -0.045 0.000 0.818 21 E CB -0.101 29.583 29.700 -0.027 0.000 0.758 21 E HN 0.534 nan 8.360 nan 0.000 0.467 22 N N 1.166 119.772 118.700 -0.155 0.000 2.069 22 N HA -0.181 4.559 4.740 0.000 0.000 0.191 22 N C 1.738 177.194 175.510 -0.090 0.000 1.031 22 N CA 1.529 54.477 53.050 -0.171 0.000 0.852 22 N CB -0.474 37.836 38.487 -0.295 0.000 1.018 22 N HN 0.142 nan 8.380 nan 0.000 0.423 23 A N 0.626 123.407 122.820 -0.065 0.000 1.902 23 A HA -0.065 4.255 4.320 0.000 0.000 0.217 23 A C 2.531 180.098 177.584 -0.028 0.000 1.181 23 A CA 1.312 53.328 52.037 -0.035 0.000 0.623 23 A CB -0.798 18.189 19.000 -0.020 0.000 0.818 23 A HN 0.115 nan 8.150 nan 0.000 0.443 24 V N -0.107 119.791 119.914 -0.026 0.000 2.343 24 V HA -0.259 3.861 4.120 0.000 0.000 0.247 24 V C 3.040 179.123 176.094 -0.020 0.000 1.051 24 V CA 1.937 64.226 62.300 -0.019 0.000 1.036 24 V CB -1.190 30.625 31.823 -0.014 0.000 0.654 24 V HN 0.620 nan 8.190 nan 0.000 0.451 25 A N -0.074 122.729 122.820 -0.027 0.000 1.902 25 A HA -0.222 4.099 4.320 0.000 0.000 0.217 25 A C 2.362 179.933 177.584 -0.021 0.000 1.181 25 A CA 1.783 53.805 52.037 -0.024 0.000 0.623 25 A CB -0.482 18.500 19.000 -0.031 0.000 0.818 25 A HN 0.508 nan 8.150 nan 0.000 0.443 26 R N -0.633 119.851 120.500 -0.026 0.000 2.096 26 R HA -0.050 4.290 4.340 0.000 0.000 0.235 26 R C 1.955 178.246 176.300 -0.015 0.000 1.127 26 R CA 1.548 57.636 56.100 -0.021 0.000 0.968 26 R CB -0.432 29.853 30.300 -0.024 0.000 0.861 26 R HN 0.519 nan 8.270 nan 0.000 0.440 27 L N 0.180 121.395 121.223 -0.014 0.000 2.162 27 L HA -0.069 4.271 4.340 0.000 0.000 0.205 27 L C 2.201 179.065 176.870 -0.009 0.000 1.086 27 L CA 1.092 55.925 54.840 -0.011 0.000 0.778 27 L CB -0.226 41.827 42.059 -0.010 0.000 0.928 27 L HN 0.056 nan 8.230 nan 0.000 0.446 28 K N 0.222 120.617 120.400 -0.009 0.000 2.097 28 K HA -0.175 4.145 4.320 0.000 0.000 0.206 28 K C 2.084 178.680 176.600 -0.007 0.000 1.049 28 K CA 1.220 57.503 56.287 -0.007 0.000 0.933 28 K CB 0.050 32.546 32.500 -0.007 0.000 0.717 28 K HN 0.027 nan 8.250 nan 0.000 0.442 29 K N 0.947 121.342 120.400 -0.008 0.000 2.155 29 K HA -0.013 4.307 4.320 0.000 0.000 0.203 29 K C 1.810 178.407 176.600 -0.006 0.000 1.052 29 K CA 0.654 56.937 56.287 -0.007 0.000 0.948 29 K CB -0.177 32.318 32.500 -0.008 0.000 0.728 29 K HN 0.067 nan 8.250 nan 0.000 0.448 30 L N 0.934 122.153 121.223 -0.007 0.000 2.093 30 L HA -0.047 4.293 4.340 0.000 0.000 0.208 30 L C 0.953 177.821 176.870 -0.005 0.000 1.085 30 L CA 0.643 55.480 54.840 -0.006 0.000 0.755 30 L CB -0.112 41.943 42.059 -0.006 0.000 0.904 30 L HN 0.072 nan 8.230 nan 0.000 0.435 31 V N 0.000 119.911 119.914 -0.005 0.000 0.000 31 V HA 0.000 4.120 4.120 0.000 0.000 0.000 31 V CA 0.000 62.298 62.300 -0.004 0.000 0.000 31 V CB 0.000 31.821 31.823 -0.004 0.000 0.000 31 V HN 0.000 nan 8.190 nan 0.000 0.000