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_B DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLEDAV EELLSANYHL ENAVARLKKL VGER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N -0.287 120.114 120.400 0.001 0.000 2.148 2 K HA 0.042 4.362 4.320 0.000 0.000 0.204 2 K C 1.159 177.760 176.600 0.001 0.000 1.050 2 K CA 1.789 58.077 56.287 0.001 0.000 0.942 2 K CB -0.452 32.049 32.500 0.002 0.000 0.724 2 K HN 0.266 nan 8.250 nan 0.000 0.446 3 V N 2.049 121.964 119.914 0.001 0.000 2.307 3 V HA -0.218 3.902 4.120 0.000 0.000 0.245 3 V C 2.636 178.730 176.094 0.001 0.000 1.045 3 V CA 2.044 64.344 62.300 0.001 0.000 1.024 3 V CB -0.538 31.285 31.823 0.000 0.000 0.651 3 V HN 0.448 nan 8.190 nan 0.000 0.449 4 K N -0.229 120.171 120.400 0.001 0.000 2.063 4 K HA -0.258 4.062 4.320 0.000 0.000 0.208 4 K C 2.242 178.843 176.600 0.001 0.000 1.048 4 K CA 1.872 58.159 56.287 0.001 0.000 0.928 4 K CB -0.115 32.385 32.500 0.000 0.000 0.713 4 K HN 0.539 nan 8.250 nan 0.000 0.442 5 Q N 0.309 120.110 119.800 0.002 0.000 2.079 5 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 5 Q C 2.248 178.250 176.000 0.003 0.000 0.974 5 Q CA 1.412 57.216 55.803 0.003 0.000 0.840 5 Q CB -0.037 28.703 28.738 0.003 0.000 0.898 5 Q HN 0.314 nan 8.270 nan 0.000 0.430 6 L N 0.571 121.796 121.223 0.003 0.000 2.056 6 L HA -0.189 4.151 4.340 0.000 0.000 0.207 6 L C 2.182 179.054 176.870 0.004 0.000 1.078 6 L CA 1.150 55.992 54.840 0.004 0.000 0.749 6 L CB -0.302 41.759 42.059 0.003 0.000 0.901 6 L HN 0.242 nan 8.230 nan 0.000 0.433 7 E N -0.007 120.195 120.200 0.002 0.000 2.085 7 E HA -0.242 4.108 4.350 0.000 0.000 0.194 7 E C 1.689 178.291 176.600 0.002 0.000 0.994 7 E CA 1.410 57.811 56.400 0.001 0.000 0.801 7 E CB -0.059 29.641 29.700 -0.000 0.000 0.743 7 E HN 0.464 nan 8.360 nan 0.000 0.453 8 D N 0.140 120.542 120.400 0.003 0.000 2.144 8 D HA -0.083 4.557 4.640 0.000 0.000 0.200 8 D C 1.843 178.147 176.300 0.007 0.000 0.978 8 D CA 1.111 55.113 54.000 0.004 0.000 0.833 8 D CB -0.192 40.610 40.800 0.003 0.000 0.961 8 D HN 0.154 nan 8.370 nan 0.000 0.470 9 A N 0.542 123.366 122.820 0.007 0.000 1.933 9 A HA -0.121 4.199 4.320 0.000 0.000 0.218 9 A C 2.500 180.091 177.584 0.012 0.000 1.175 9 A CA 1.010 53.053 52.037 0.010 0.000 0.628 9 A CB -0.699 18.306 19.000 0.009 0.000 0.814 9 A HN 0.134 nan 8.150 nan 0.000 0.444 10 V N 0.356 120.275 119.914 0.009 0.000 2.343 10 V HA -0.226 3.895 4.120 0.000 0.000 0.247 10 V C 2.596 178.696 176.094 0.010 0.000 1.051 10 V CA 2.180 64.486 62.300 0.009 0.000 1.036 10 V CB -0.680 31.146 31.823 0.006 0.000 0.654 10 V HN 0.513 nan 8.190 nan 0.000 0.451 11 E N -0.188 120.015 120.200 0.006 0.000 2.085 11 E HA -0.194 4.156 4.350 0.000 0.000 0.194 11 E C 2.279 178.887 176.600 0.014 0.000 0.994 11 E CA 1.051 57.453 56.400 0.004 0.000 0.801 11 E CB -0.289 29.410 29.700 -0.001 0.000 0.743 11 E HN 0.595 nan 8.360 nan 0.000 0.453 12 E N 0.535 120.747 120.200 0.020 0.000 2.106 12 E HA -0.087 4.263 4.350 0.000 0.000 0.192 12 E C 2.424 179.051 176.600 0.046 0.000 0.984 12 E CA 0.379 56.799 56.400 0.034 0.000 0.806 12 E CB -0.231 29.486 29.700 0.029 0.000 0.750 12 E HN 0.294 nan 8.360 nan 0.000 0.458 13 L N 0.396 121.640 121.223 0.036 0.000 2.056 13 L HA -0.152 4.188 4.340 0.000 0.000 0.207 13 L C 2.578 179.478 176.870 0.050 0.000 1.078 13 L CA 0.688 55.553 54.840 0.041 0.000 0.749 13 L CB -0.427 41.649 42.059 0.029 0.000 0.901 13 L HN 0.098 nan 8.230 nan 0.000 0.433 14 L N -1.035 120.210 121.223 0.037 0.000 2.042 14 L HA -0.232 4.108 4.340 0.000 0.000 0.210 14 L C 2.705 179.612 176.870 0.062 0.000 1.076 14 L CA 1.194 56.055 54.840 0.036 0.000 0.749 14 L CB -0.497 41.566 42.059 0.008 0.000 0.893 14 L HN 0.187 nan 8.230 nan 0.000 0.432 15 S N -0.400 115.340 115.700 0.065 0.000 2.368 15 S HA -0.126 4.344 4.470 0.000 0.000 0.224 15 S C 2.198 176.946 174.600 0.246 0.000 1.029 15 S CA 1.082 59.354 58.200 0.121 0.000 0.988 15 S CB -0.246 63.026 63.200 0.120 0.000 0.838 15 S HN 0.492 nan 8.310 nan 0.000 0.462 16 A N 2.185 125.114 122.820 0.183 0.000 1.908 16 A HA -0.185 4.135 4.320 0.000 0.000 0.218 16 A C 1.860 179.536 177.584 0.154 0.000 1.181 16 A CA 1.788 53.931 52.037 0.177 0.000 0.627 16 A CB -0.869 18.190 19.000 0.099 0.000 0.818 16 A HN 0.630 nan 8.150 nan 0.000 0.445 17 N N -2.104 116.664 118.700 0.114 0.000 2.188 17 N HA -0.170 4.570 4.740 0.000 0.000 0.184 17 N C 1.756 177.314 175.510 0.081 0.000 1.018 17 N CA 1.338 54.436 53.050 0.080 0.000 0.858 17 N CB -0.295 38.229 38.487 0.062 0.000 0.989 17 N HN 0.645 nan 8.380 nan 0.000 0.426 18 Y N 1.946 122.219 120.300 -0.045 0.000 2.128 18 Y HA -0.283 4.266 4.550 -0.000 0.000 0.284 18 Y C 2.371 178.177 175.900 -0.156 0.000 1.154 18 Y CA 1.750 59.773 58.100 -0.129 0.000 1.149 18 Y CB -0.479 37.849 38.460 -0.219 0.000 0.976 18 Y HN 0.209 nan 8.280 nan 0.000 0.505 19 H N -0.113 118.941 119.070 -0.027 0.000 2.387 19 H HA -0.129 4.428 4.556 0.001 0.000 0.299 19 H C 2.471 177.724 175.328 -0.125 0.000 1.090 19 H CA 1.814 57.779 56.048 -0.139 0.000 1.332 19 H CB -0.403 29.364 29.762 0.008 0.000 1.386 19 H HN 0.400 nan 8.280 nan 0.000 0.516 20 L N 0.639 121.887 121.223 0.042 0.000 2.083 20 L HA -0.160 4.180 4.340 0.000 0.000 0.209 20 L C 2.435 179.280 176.870 -0.042 0.000 1.083 20 L CA 1.108 55.951 54.840 0.006 0.000 0.752 20 L CB -0.343 41.727 42.059 0.019 0.000 0.899 20 L HN 0.278 nan 8.230 nan 0.000 0.433 21 E N 0.056 120.210 120.200 -0.076 0.000 2.085 21 E HA -0.224 4.126 4.350 0.000 0.000 0.194 21 E C 1.904 178.425 176.600 -0.132 0.000 0.994 21 E CA 1.265 57.608 56.400 -0.095 0.000 0.801 21 E CB -0.071 29.569 29.700 -0.101 0.000 0.743 21 E HN 0.476 nan 8.360 nan 0.000 0.453 22 N N 0.558 119.126 118.700 -0.220 0.000 2.142 22 N HA -0.122 4.618 4.740 0.000 0.000 0.186 22 N C 1.653 177.103 175.510 -0.100 0.000 1.023 22 N CA 1.284 54.210 53.050 -0.207 0.000 0.852 22 N CB -0.371 37.936 38.487 -0.300 0.000 0.998 22 N HN 0.138 nan 8.380 nan 0.000 0.424 23 A N 0.678 123.457 122.820 -0.068 0.000 1.898 23 A HA -0.052 4.268 4.320 0.000 0.000 0.216 23 A C 2.494 180.059 177.584 -0.032 0.000 1.181 23 A CA 1.146 53.163 52.037 -0.034 0.000 0.620 23 A CB -0.745 18.245 19.000 -0.017 0.000 0.819 23 A HN 0.094 nan 8.150 nan 0.000 0.442 24 V N -0.063 119.829 119.914 -0.036 0.000 2.295 24 V HA -0.268 3.852 4.120 0.000 0.000 0.246 24 V C 3.064 179.141 176.094 -0.029 0.000 1.049 24 V CA 1.996 64.280 62.300 -0.028 0.000 1.024 24 V CB -1.226 30.581 31.823 -0.025 0.000 0.648 24 V HN 0.614 nan 8.190 nan 0.000 0.447 25 A N -0.456 122.339 122.820 -0.041 0.000 1.902 25 A HA -0.203 4.118 4.320 0.000 0.000 0.217 25 A C 2.386 179.952 177.584 -0.029 0.000 1.181 25 A CA 1.490 53.505 52.037 -0.036 0.000 0.623 25 A CB -0.470 18.501 19.000 -0.048 0.000 0.818 25 A HN 0.385 nan 8.150 nan 0.000 0.443 26 R N -0.495 119.986 120.500 -0.032 0.000 2.073 26 R HA -0.040 4.300 4.340 0.000 0.000 0.234 26 R C 2.058 178.347 176.300 -0.017 0.000 1.134 26 R CA 1.413 57.499 56.100 -0.023 0.000 0.952 26 R CB -0.768 29.518 30.300 -0.023 0.000 0.850 26 R HN 0.602 nan 8.270 nan 0.000 0.433 27 L N 0.375 121.588 121.223 -0.017 0.000 2.156 27 L HA -0.092 4.248 4.340 0.000 0.000 0.208 27 L C 2.408 179.272 176.870 -0.011 0.000 1.095 27 L CA 1.031 55.863 54.840 -0.012 0.000 0.770 27 L CB -0.308 41.745 42.059 -0.011 0.000 0.914 27 L HN 0.096 nan 8.230 nan 0.000 0.439 28 K N 0.483 120.875 120.400 -0.013 0.000 2.063 28 K HA -0.203 4.117 4.320 0.000 0.000 0.208 28 K C 2.140 178.734 176.600 -0.009 0.000 1.048 28 K CA 1.479 57.759 56.287 -0.011 0.000 0.928 28 K CB -0.034 32.459 32.500 -0.012 0.000 0.713 28 K HN 0.237 nan 8.250 nan 0.000 0.442 29 K N 0.500 120.894 120.400 -0.011 0.000 2.057 29 K HA -0.127 4.193 4.320 0.000 0.000 0.206 29 K C 2.045 178.641 176.600 -0.007 0.000 1.050 29 K CA 0.772 57.054 56.287 -0.009 0.000 0.935 29 K CB -0.140 32.354 32.500 -0.010 0.000 0.715 29 K HN -0.001 nan 8.250 nan 0.000 0.439 30 L N 1.058 122.276 121.223 -0.008 0.000 2.012 30 L HA -0.146 4.194 4.340 0.000 0.000 0.210 30 L C 2.029 178.896 176.870 -0.005 0.000 1.073 30 L CA 1.649 56.485 54.840 -0.006 0.000 0.748 30 L CB -0.445 41.610 42.059 -0.006 0.000 0.891 30 L HN 0.109 nan 8.230 nan 0.000 0.431 31 V N -2.829 117.082 119.914 -0.006 0.000 3.406 31 V HA 0.417 4.537 4.120 0.000 0.000 0.263 31 V C 1.459 177.550 176.094 -0.004 0.000 1.172 31 V CA 0.539 62.836 62.300 -0.005 0.000 1.140 31 V CB -0.666 31.154 31.823 -0.005 0.000 0.784 31 V HN 0.706 nan 8.190 nan 0.000 0.467 32 G N 0.461 109.258 108.800 -0.005 0.000 2.142 32 G HA2 -0.262 3.698 3.960 0.000 0.000 0.225 32 G HA3 -0.262 3.698 3.960 0.000 0.000 0.225 32 G C -0.071 174.827 174.900 -0.004 0.000 1.015 32 G CA 0.345 45.442 45.100 -0.004 0.000 0.716 32 G HN 0.914 nan 8.290 nan 0.000 0.508 33 E N 0.540 120.737 120.200 -0.005 0.000 2.249 33 E HA 0.534 4.884 4.350 0.000 0.000 0.280 33 E C 1.064 177.661 176.600 -0.005 0.000 1.016 33 E CA -1.044 55.353 56.400 -0.005 0.000 0.830 33 E CB 0.634 30.331 29.700 -0.005 0.000 1.081 33 E HN 0.155 nan 8.360 nan 0.000 0.395 34 R N 0.000 120.497 120.500 -0.005 0.000 2.786 34 R HA 0.000 4.340 4.340 0.000 0.000 0.208 34 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 34 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535