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 1gng_1_X DATA FIRST_RESID 198 DATA SEQUENCE DPHRLLQQLV LSGNLIKEAV RRLHSR 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 198 D HA 0.000 nan 4.640 nan 0.000 0.175 198 D C 0.000 176.317 176.300 0.028 0.000 2.045 198 D CA 0.000 54.036 54.000 0.060 0.000 0.868 198 D CB 0.000 40.864 40.800 0.106 0.000 0.688 199 P HA -0.088 nan 4.420 nan 0.000 0.223 199 P C 0.872 178.103 177.300 -0.114 0.000 1.151 199 P CA 0.989 64.013 63.100 -0.127 0.000 0.787 199 P CB 0.439 32.023 31.700 -0.192 0.000 0.788 200 H N -0.139 118.929 119.070 -0.003 0.000 2.326 200 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 200 H C 2.495 177.822 175.328 -0.003 0.000 1.081 200 H CA 1.300 57.346 56.048 -0.003 0.000 1.334 200 H CB -0.672 29.088 29.762 -0.003 0.000 1.385 200 H HN 0.010 nan 8.280 nan 0.000 0.504 201 R N 0.301 120.905 120.500 0.173 0.000 2.073 201 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 201 R C 2.046 178.376 176.300 0.050 0.000 1.134 201 R CA 1.119 57.271 56.100 0.086 0.000 0.952 201 R CB -0.365 29.977 30.300 0.070 0.000 0.850 201 R HN 0.217 nan 8.270 nan 0.000 0.433 202 L N 0.994 122.239 121.223 0.036 0.000 2.043 202 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 202 L C 2.011 178.886 176.870 0.008 0.000 1.075 202 L CA 1.601 56.448 54.840 0.013 0.000 0.752 202 L CB -0.682 41.375 42.059 -0.003 0.000 0.891 202 L HN 0.262 nan 8.230 nan 0.000 0.432 203 L N -0.587 120.642 121.223 0.010 0.000 2.056 203 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 203 L C 2.591 179.471 176.870 0.016 0.000 1.078 203 L CA 2.089 56.933 54.840 0.007 0.000 0.749 203 L CB -0.882 41.180 42.059 0.004 0.000 0.901 203 L HN 0.567 nan 8.230 nan 0.000 0.433 204 Q N -1.418 118.400 119.800 0.031 0.000 2.181 204 Q HA -0.248 4.092 4.340 -0.000 0.000 0.205 204 Q C 2.141 178.151 176.000 0.017 0.000 0.980 204 Q CA 1.648 57.467 55.803 0.026 0.000 0.862 204 Q CB -0.048 28.710 28.738 0.034 0.000 0.905 204 Q HN 0.566 nan 8.270 nan 0.000 0.429 205 Q N -0.350 119.460 119.800 0.016 0.000 2.096 205 Q HA -0.076 4.264 4.340 -0.000 0.000 0.197 205 Q C 2.085 178.089 176.000 0.006 0.000 0.964 205 Q CA 0.577 56.386 55.803 0.010 0.000 0.838 205 Q CB 0.020 28.764 28.738 0.010 0.000 0.906 205 Q HN 0.356 nan 8.270 nan 0.000 0.444 206 L N 0.155 121.381 121.223 0.004 0.000 2.079 206 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 206 L C 2.374 179.245 176.870 0.001 0.000 1.081 206 L CA 1.233 56.073 54.840 0.001 0.000 0.752 206 L CB -1.252 40.805 42.059 -0.004 0.000 0.896 206 L HN 0.015 nan 8.230 nan 0.000 0.433 207 V N -1.076 118.840 119.914 0.003 0.000 2.453 207 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 207 V C 2.496 178.592 176.094 0.004 0.000 1.048 207 V CA 0.952 63.254 62.300 0.003 0.000 1.049 207 V CB -0.227 31.600 31.823 0.006 0.000 0.672 207 V HN 0.300 nan 8.190 nan 0.000 0.457 208 L N 0.706 121.932 121.223 0.005 0.000 2.056 208 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 208 L C 2.732 179.604 176.870 0.004 0.000 1.078 208 L CA 1.900 56.743 54.840 0.005 0.000 0.749 208 L CB -0.497 41.565 42.059 0.006 0.000 0.901 208 L HN 0.571 nan 8.230 nan 0.000 0.433 209 S N -0.626 115.076 115.700 0.003 0.000 2.428 209 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 209 S C 1.423 176.025 174.600 0.002 0.000 1.014 209 S CA 0.552 58.754 58.200 0.003 0.000 0.957 209 S CB -0.093 63.109 63.200 0.003 0.000 0.784 209 S HN 0.541 nan 8.310 nan 0.000 0.499 210 G N 1.606 110.407 108.800 0.001 0.000 2.303 210 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 210 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 210 G C -0.033 174.867 174.900 -0.000 0.000 1.106 210 G CA 0.057 45.158 45.100 0.001 0.000 0.900 210 G HN 0.508 nan 8.290 nan 0.000 0.495 211 N N -0.569 118.130 118.700 -0.001 0.000 2.305 211 N HA 0.114 4.854 4.740 -0.000 0.000 0.248 211 N C 1.703 177.209 175.510 -0.007 0.000 1.290 211 N CA -0.118 52.931 53.050 -0.003 0.000 0.873 211 N CB 0.641 39.127 38.487 -0.002 0.000 1.261 211 N HN 0.358 nan 8.380 nan 0.000 0.504 212 L N 1.202 122.421 121.223 -0.007 0.000 1.976 212 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 212 L C 1.805 178.665 176.870 -0.017 0.000 1.071 212 L CA 1.711 56.544 54.840 -0.011 0.000 0.746 212 L CB -0.473 41.580 42.059 -0.009 0.000 0.890 212 L HN 0.070 nan 8.230 nan 0.000 0.432 213 I N -0.334 120.227 120.570 -0.015 0.000 2.179 213 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 213 I C 2.586 178.688 176.117 -0.025 0.000 1.088 213 I CA 1.702 62.990 61.300 -0.020 0.000 1.357 213 I CB -0.613 37.378 38.000 -0.014 0.000 1.051 213 I HN 0.362 nan 8.210 nan 0.000 0.409 214 K N 1.326 121.717 120.400 -0.016 0.000 2.032 214 K HA -0.295 4.025 4.320 -0.000 0.000 0.209 214 K C 2.110 178.697 176.600 -0.021 0.000 1.048 214 K CA 2.257 58.537 56.287 -0.012 0.000 0.927 214 K CB -0.108 32.390 32.500 -0.003 0.000 0.712 214 K HN 0.161 nan 8.250 nan 0.000 0.441 215 E N 0.688 120.876 120.200 -0.021 0.000 2.072 215 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 215 E C 1.715 178.289 176.600 -0.043 0.000 0.985 215 E CA 1.667 58.053 56.400 -0.024 0.000 0.801 215 E CB -0.364 29.326 29.700 -0.018 0.000 0.750 215 E HN 0.399 nan 8.360 nan 0.000 0.452 216 A N 0.269 123.060 122.820 -0.048 0.000 1.933 216 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 216 A C 2.518 180.036 177.584 -0.111 0.000 1.175 216 A CA 1.676 53.674 52.037 -0.065 0.000 0.628 216 A CB -0.791 18.177 19.000 -0.054 0.000 0.814 216 A HN 0.211 nan 8.150 nan 0.000 0.444 217 V N 0.104 119.941 119.914 -0.127 0.000 2.343 217 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 217 V C 2.630 178.518 176.094 -0.342 0.000 1.051 217 V CA 2.240 64.392 62.300 -0.247 0.000 1.036 217 V CB -0.837 30.891 31.823 -0.158 0.000 0.654 217 V HN 0.702 nan 8.190 nan 0.000 0.451 218 R N 0.370 120.786 120.500 -0.139 0.000 2.094 218 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 218 R C 2.518 178.779 176.300 -0.064 0.000 1.137 218 R CA 1.943 58.013 56.100 -0.050 0.000 0.943 218 R CB -0.249 30.049 30.300 -0.004 0.000 0.850 218 R HN 0.435 nan 8.270 nan 0.000 0.433 219 R N 0.199 120.654 120.500 -0.075 0.000 2.120 219 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 219 R C 2.272 178.527 176.300 -0.074 0.000 1.123 219 R CA 1.007 57.075 56.100 -0.053 0.000 0.975 219 R CB -0.437 29.834 30.300 -0.048 0.000 0.866 219 R HN 0.219 nan 8.270 nan 0.000 0.446 220 L N 0.355 121.478 121.223 -0.166 0.000 2.265 220 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 220 L C 1.299 178.107 176.870 -0.103 0.000 1.117 220 L CA 1.860 56.589 54.840 -0.186 0.000 0.782 220 L CB -0.284 41.589 42.059 -0.310 0.000 0.914 220 L HN 0.208 nan 8.230 nan 0.000 0.441 221 H N -2.843 116.225 119.070 -0.003 0.000 2.592 221 H HA 0.175 4.731 4.556 -0.000 0.000 0.265 221 H C 1.957 177.284 175.328 -0.003 0.000 0.955 221 H CA 0.435 56.481 56.048 -0.003 0.000 1.175 221 H CB 0.466 30.226 29.762 -0.002 0.000 1.433 221 H HN 0.276 nan 8.280 nan 0.000 0.537 222 S N -0.224 115.536 115.700 0.100 0.000 2.341 222 S HA 0.234 4.704 4.470 -0.000 0.000 0.216 222 S C 1.359 175.981 174.600 0.037 0.000 1.034 222 S CA 0.908 59.141 58.200 0.056 0.000 0.964 222 S CB 0.246 63.466 63.200 0.034 0.000 0.882 222 S HN 0.603 nan 8.310 nan 0.000 0.469 223 R N 0.000 120.515 120.500 0.025 0.000 2.786 223 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 223 R CA 0.000 nan 56.100 nan 0.000 0.921 223 R CB 0.000 nan 30.300 nan 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535