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_C DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLEDAV EELLSANYHL ENAVARLKKL V 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 0.323 120.723 120.400 0.001 0.000 2.044 2 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 2 K C 1.222 177.823 176.600 0.001 0.000 1.049 2 K CA 2.197 58.484 56.287 0.001 0.000 0.927 2 K CB -0.046 32.455 32.500 0.001 0.000 0.713 2 K HN 0.277 nan 8.250 nan 0.000 0.443 3 V N 1.362 121.277 119.914 0.001 0.000 2.358 3 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 3 V C 2.163 178.257 176.094 0.000 0.000 1.047 3 V CA 1.793 64.093 62.300 0.001 0.000 1.035 3 V CB -0.375 31.449 31.823 0.000 0.000 0.658 3 V HN 0.346 nan 8.190 nan 0.000 0.452 4 K N -0.307 120.093 120.400 0.000 0.000 2.097 4 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 4 K C 2.286 178.887 176.600 0.001 0.000 1.049 4 K CA 1.571 57.858 56.287 0.000 0.000 0.933 4 K CB -0.177 32.323 32.500 -0.000 0.000 0.717 4 K HN 0.548 nan 8.250 nan 0.000 0.442 5 Q N 0.412 120.213 119.800 0.001 0.000 2.119 5 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 5 Q C 2.148 178.150 176.000 0.003 0.000 0.972 5 Q CA 0.994 56.798 55.803 0.002 0.000 0.847 5 Q CB -0.007 28.732 28.738 0.002 0.000 0.903 5 Q HN 0.282 nan 8.270 nan 0.000 0.433 6 L N 0.586 121.810 121.223 0.002 0.000 2.056 6 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 6 L C 2.151 179.023 176.870 0.003 0.000 1.078 6 L CA 1.141 55.982 54.840 0.003 0.000 0.749 6 L CB -0.258 41.803 42.059 0.003 0.000 0.901 6 L HN 0.233 nan 8.230 nan 0.000 0.433 7 E N -0.027 120.174 120.200 0.002 0.000 2.118 7 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 7 E C 1.682 178.282 176.600 0.001 0.000 0.992 7 E CA 1.407 57.807 56.400 0.001 0.000 0.804 7 E CB -0.047 29.653 29.700 -0.001 0.000 0.741 7 E HN 0.450 nan 8.360 nan 0.000 0.458 8 D N 0.233 120.634 120.400 0.002 0.000 2.117 8 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 8 D C 1.872 178.176 176.300 0.006 0.000 0.982 8 D CA 1.217 55.219 54.000 0.003 0.000 0.828 8 D CB -0.282 40.520 40.800 0.003 0.000 0.967 8 D HN 0.161 nan 8.370 nan 0.000 0.464 9 A N 0.501 123.325 122.820 0.007 0.000 1.908 9 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 9 A C 2.506 180.096 177.584 0.011 0.000 1.181 9 A CA 1.399 53.442 52.037 0.009 0.000 0.627 9 A CB -0.844 18.160 19.000 0.008 0.000 0.818 9 A HN 0.151 nan 8.150 nan 0.000 0.445 10 V N 0.320 120.240 119.914 0.009 0.000 2.287 10 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 10 V C 2.579 178.679 176.094 0.010 0.000 1.053 10 V CA 2.186 64.492 62.300 0.009 0.000 1.027 10 V CB -0.738 31.089 31.823 0.006 0.000 0.646 10 V HN 0.523 nan 8.190 nan 0.000 0.447 11 E N -0.193 120.011 120.200 0.006 0.000 2.118 11 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 11 E C 2.269 178.878 176.600 0.015 0.000 0.992 11 E CA 1.015 57.417 56.400 0.004 0.000 0.804 11 E CB -0.253 29.446 29.700 -0.002 0.000 0.741 11 E HN 0.612 nan 8.360 nan 0.000 0.458 12 E N 0.534 120.747 120.200 0.021 0.000 2.072 12 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 12 E C 2.433 179.061 176.600 0.046 0.000 0.985 12 E CA 0.403 56.823 56.400 0.034 0.000 0.801 12 E CB -0.247 29.469 29.700 0.027 0.000 0.750 12 E HN 0.310 nan 8.360 nan 0.000 0.452 13 L N 0.449 121.694 121.223 0.036 0.000 2.056 13 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 13 L C 2.628 179.529 176.870 0.051 0.000 1.078 13 L CA 0.733 55.598 54.840 0.041 0.000 0.749 13 L CB -0.510 41.566 42.059 0.029 0.000 0.901 13 L HN 0.096 nan 8.230 nan 0.000 0.433 14 L N -0.826 120.421 121.223 0.039 0.000 2.042 14 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 14 L C 2.723 179.634 176.870 0.070 0.000 1.076 14 L CA 1.231 56.095 54.840 0.039 0.000 0.749 14 L CB -0.446 41.618 42.059 0.009 0.000 0.893 14 L HN 0.204 nan 8.230 nan 0.000 0.432 15 S N -0.421 115.325 115.700 0.077 0.000 2.371 15 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 15 S C 2.188 176.952 174.600 0.273 0.000 1.029 15 S CA 1.021 59.310 58.200 0.148 0.000 0.978 15 S CB -0.229 63.055 63.200 0.141 0.000 0.833 15 S HN 0.489 nan 8.310 nan 0.000 0.466 16 A N 2.716 125.650 122.820 0.189 0.000 1.908 16 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 16 A C 1.913 179.592 177.584 0.158 0.000 1.181 16 A CA 1.740 53.881 52.037 0.174 0.000 0.627 16 A CB -0.731 18.327 19.000 0.096 0.000 0.818 16 A HN 0.438 nan 8.150 nan 0.000 0.445 17 N N -1.485 117.287 118.700 0.121 0.000 2.188 17 N HA -0.154 4.585 4.740 -0.000 0.000 0.184 17 N C 1.521 177.089 175.510 0.096 0.000 1.018 17 N CA 1.565 54.668 53.050 0.089 0.000 0.858 17 N CB -0.678 37.849 38.487 0.068 0.000 0.989 17 N HN 0.668 nan 8.380 nan 0.000 0.426 18 Y N 1.755 122.036 120.300 -0.032 0.000 2.114 18 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 18 Y C 2.395 178.205 175.900 -0.149 0.000 1.165 18 Y CA 1.877 59.905 58.100 -0.120 0.000 1.148 18 Y CB -0.513 37.823 38.460 -0.206 0.000 0.972 18 Y HN 0.250 nan 8.280 nan 0.000 0.504 19 H N -0.258 118.797 119.070 -0.024 0.000 2.389 19 H HA -0.099 4.457 4.556 0.000 0.000 0.299 19 H C 2.440 177.699 175.328 -0.116 0.000 1.081 19 H CA 1.768 57.735 56.048 -0.134 0.000 1.345 19 H CB -0.323 29.440 29.762 0.002 0.000 1.393 19 H HN 0.394 nan 8.280 nan 0.000 0.520 20 L N 0.632 121.885 121.223 0.051 0.000 2.093 20 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 20 L C 2.433 179.282 176.870 -0.035 0.000 1.085 20 L CA 1.074 55.920 54.840 0.011 0.000 0.755 20 L CB -0.357 41.715 42.059 0.022 0.000 0.904 20 L HN 0.262 nan 8.230 nan 0.000 0.435 21 E N 0.165 120.326 120.200 -0.065 0.000 2.097 21 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 21 E C 1.921 178.445 176.600 -0.126 0.000 1.000 21 E CA 1.341 57.689 56.400 -0.087 0.000 0.804 21 E CB -0.108 29.535 29.700 -0.094 0.000 0.740 21 E HN 0.493 nan 8.360 nan 0.000 0.454 22 N N 0.654 119.226 118.700 -0.213 0.000 2.120 22 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 22 N C 1.719 177.170 175.510 -0.097 0.000 1.024 22 N CA 1.291 54.222 53.050 -0.198 0.000 0.852 22 N CB -0.453 37.863 38.487 -0.285 0.000 1.003 22 N HN 0.140 nan 8.380 nan 0.000 0.424 23 A N 0.931 123.713 122.820 -0.064 0.000 1.883 23 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 23 A C 2.531 180.096 177.584 -0.031 0.000 1.186 23 A CA 1.451 53.468 52.037 -0.032 0.000 0.624 23 A CB -0.892 18.099 19.000 -0.015 0.000 0.822 23 A HN 0.105 nan 8.150 nan 0.000 0.444 24 V N -0.115 119.779 119.914 -0.033 0.000 2.332 24 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 24 V C 3.059 179.136 176.094 -0.028 0.000 1.055 24 V CA 2.034 64.319 62.300 -0.026 0.000 1.038 24 V CB -1.280 30.528 31.823 -0.024 0.000 0.651 24 V HN 0.640 nan 8.190 nan 0.000 0.450 25 A N 0.112 122.908 122.820 -0.040 0.000 1.877 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 25 A C 2.315 179.882 177.584 -0.029 0.000 1.186 25 A CA 1.611 53.626 52.037 -0.037 0.000 0.620 25 A CB -0.456 18.514 19.000 -0.051 0.000 0.822 25 A HN 0.428 nan 8.150 nan 0.000 0.443 26 R N -0.103 120.378 120.500 -0.031 0.000 2.091 26 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 26 R C 1.967 178.258 176.300 -0.016 0.000 1.136 26 R CA 1.375 57.461 56.100 -0.022 0.000 0.959 26 R CB -1.244 29.044 30.300 -0.021 0.000 0.856 26 R HN 0.605 nan 8.270 nan 0.000 0.437 27 L N 0.523 121.737 121.223 -0.016 0.000 2.240 27 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 27 L C 2.283 179.147 176.870 -0.011 0.000 1.106 27 L CA 0.960 55.793 54.840 -0.012 0.000 0.793 27 L CB -0.287 41.765 42.059 -0.011 0.000 0.927 27 L HN 0.100 nan 8.230 nan 0.000 0.446 28 K N 0.282 120.675 120.400 -0.012 0.000 2.057 28 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 28 K C 2.140 178.734 176.600 -0.009 0.000 1.049 28 K CA 1.132 57.413 56.287 -0.010 0.000 0.931 28 K CB -0.057 32.437 32.500 -0.011 0.000 0.714 28 K HN -0.043 nan 8.250 nan 0.000 0.440 29 K N 1.834 122.228 120.400 -0.010 0.000 2.032 29 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 29 K C 1.888 178.484 176.600 -0.007 0.000 1.048 29 K CA 1.125 57.407 56.287 -0.009 0.000 0.927 29 K CB -0.530 31.963 32.500 -0.010 0.000 0.712 29 K HN 0.099 nan 8.250 nan 0.000 0.441 30 L N 0.589 121.808 121.223 -0.007 0.000 1.989 30 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 30 L C 1.110 177.977 176.870 -0.005 0.000 1.071 30 L CA 1.387 56.223 54.840 -0.006 0.000 0.749 30 L CB -0.315 41.740 42.059 -0.006 0.000 0.890 30 L HN 0.187 nan 8.230 nan 0.000 0.431 31 V N 0.000 119.911 119.914 -0.005 0.000 2.409 31 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 31 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 31 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 31 V HN 0.000 nan 8.190 nan 0.000 0.556