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 1ltt_1_C DATA FIRST_RESID 196 DATA SEQUENCE GDTCNEETQN LSTIYLREYQ SKVKRQIFSD YQSEVDIYNR I 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 196 G HA2 0.000 nan 3.960 nan 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G C 0.000 174.900 174.900 -0.001 0.000 0.946 196 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 197 D N -0.769 119.631 120.400 -0.000 0.000 2.162 197 D HA -0.009 4.631 4.640 0.000 0.000 0.203 197 D C 2.445 178.745 176.300 0.000 0.000 0.967 197 D CA 2.105 56.105 54.000 0.000 0.000 0.840 197 D CB 0.107 40.907 40.800 0.001 0.000 0.972 197 D HN 0.289 nan 8.370 nan 0.000 0.482 198 T N -0.469 114.085 114.554 0.001 0.000 2.685 198 T HA -0.269 4.082 4.350 0.000 0.000 0.268 198 T C 2.180 176.880 174.700 0.001 0.000 1.034 198 T CA 1.391 63.492 62.100 0.001 0.000 1.149 198 T CB -0.968 67.901 68.868 0.002 0.000 0.860 198 T HN 0.359 nan 8.240 nan 0.000 0.449 199 C N 2.580 121.879 119.300 -0.001 0.000 2.413 199 C HA -0.156 4.304 4.460 0.000 0.000 0.277 199 C C 2.588 177.576 174.990 -0.003 0.000 1.228 199 C CA 1.245 60.262 59.018 -0.002 0.000 1.731 199 C CB -1.440 26.298 27.740 -0.003 0.000 2.042 199 C HN 0.566 nan 8.230 nan 0.000 0.468 200 N N 1.275 119.973 118.700 -0.003 0.000 2.084 200 N HA -0.157 4.583 4.740 0.000 0.000 0.190 200 N C 1.681 177.191 175.510 -0.001 0.000 1.030 200 N CA 1.971 55.019 53.050 -0.003 0.000 0.849 200 N CB -0.977 37.508 38.487 -0.002 0.000 1.012 200 N HN 0.883 nan 8.380 nan 0.000 0.423 201 E N 0.792 120.993 120.200 0.001 0.000 2.152 201 E HA -0.103 4.247 4.350 0.000 0.000 0.192 201 E C 1.430 178.033 176.600 0.004 0.000 0.983 201 E CA 0.781 57.183 56.400 0.003 0.000 0.818 201 E CB -0.025 29.677 29.700 0.004 0.000 0.758 201 E HN 0.171 nan 8.360 nan 0.000 0.467 202 E N 0.583 120.785 120.200 0.003 0.000 2.107 202 E HA -0.080 4.270 4.350 0.000 0.000 0.191 202 E C 2.047 178.650 176.600 0.004 0.000 0.982 202 E CA 1.391 57.794 56.400 0.005 0.000 0.809 202 E CB -0.077 29.625 29.700 0.004 0.000 0.756 202 E HN 0.312 nan 8.360 nan 0.000 0.459 203 T N 1.141 115.694 114.554 -0.002 0.000 2.777 203 T HA -0.186 4.164 4.350 0.000 0.000 0.266 203 T C 1.841 176.539 174.700 -0.004 0.000 1.040 203 T CA 1.580 63.676 62.100 -0.007 0.000 1.141 203 T CB -0.103 68.757 68.868 -0.013 0.000 0.868 203 T HN 0.072 nan 8.240 nan 0.000 0.444 204 Q N 1.875 121.675 119.800 0.000 0.000 2.030 204 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 204 Q C 2.105 178.113 176.000 0.013 0.000 0.986 204 Q CA 2.044 57.850 55.803 0.005 0.000 0.843 204 Q CB -0.677 28.064 28.738 0.005 0.000 0.904 204 Q HN 0.468 nan 8.270 nan 0.000 0.420 205 N N -0.738 117.971 118.700 0.014 0.000 2.104 205 N HA -0.136 4.604 4.740 0.000 0.000 0.190 205 N C 1.559 177.087 175.510 0.030 0.000 1.024 205 N CA 1.677 54.739 53.050 0.021 0.000 0.853 205 N CB -0.251 38.247 38.487 0.017 0.000 1.008 205 N HN 0.370 nan 8.380 nan 0.000 0.424 206 L N -0.643 120.596 121.223 0.028 0.000 2.072 206 L HA -0.046 4.294 4.340 0.000 0.000 0.205 206 L C 2.204 179.109 176.870 0.058 0.000 1.079 206 L CA 0.922 55.787 54.840 0.042 0.000 0.752 206 L CB -0.503 41.573 42.059 0.027 0.000 0.906 206 L HN 0.182 nan 8.230 nan 0.000 0.436 207 S N -0.757 114.960 115.700 0.029 0.000 2.383 207 S HA -0.141 4.329 4.470 0.000 0.000 0.227 207 S C 1.994 176.634 174.600 0.067 0.000 1.026 207 S CA 1.632 59.847 58.200 0.025 0.000 0.981 207 S CB -0.195 62.997 63.200 -0.013 0.000 0.818 207 S HN 0.427 nan 8.310 nan 0.000 0.472 208 T N 2.580 117.167 114.554 0.056 0.000 2.821 208 T HA 0.061 4.411 4.350 0.000 0.000 0.267 208 T C 1.722 176.469 174.700 0.079 0.000 1.046 208 T CA 0.891 63.027 62.100 0.061 0.000 1.139 208 T CB -0.350 68.542 68.868 0.040 0.000 0.871 208 T HN 0.294 nan 8.240 nan 0.000 0.454 209 I N -0.066 120.552 120.570 0.081 0.000 2.127 209 I HA -0.214 3.957 4.170 0.000 0.000 0.241 209 I C 2.254 178.439 176.117 0.113 0.000 1.075 209 I CA 1.585 62.933 61.300 0.080 0.000 1.334 209 I CB -0.377 37.665 38.000 0.070 0.000 1.040 209 I HN 0.197 nan 8.210 nan 0.000 0.405 210 Y N 1.043 121.356 120.300 0.022 0.000 2.207 210 Y HA -0.287 4.263 4.550 0.000 0.000 0.287 210 Y C 2.267 178.200 175.900 0.056 0.000 1.156 210 Y CA 1.597 59.716 58.100 0.031 0.000 1.182 210 Y CB -0.200 38.268 38.460 0.014 0.000 0.979 210 Y HN 0.095 nan 8.280 nan 0.000 0.521 211 L N 0.458 121.837 121.223 0.259 0.000 2.005 211 L HA -0.152 4.188 4.340 0.000 0.000 0.207 211 L C 2.337 179.283 176.870 0.126 0.000 1.072 211 L CA 1.657 56.615 54.840 0.197 0.000 0.744 211 L CB -0.738 41.403 42.059 0.137 0.000 0.895 211 L HN 0.015 nan 8.230 nan 0.000 0.433 212 R N 0.240 120.786 120.500 0.077 0.000 2.117 212 R HA -0.181 4.159 4.340 0.000 0.000 0.243 212 R C 2.146 178.449 176.300 0.005 0.000 1.143 212 R CA 1.742 57.863 56.100 0.036 0.000 0.968 212 R CB -0.790 29.526 30.300 0.027 0.000 0.863 212 R HN 0.603 nan 8.270 nan 0.000 0.444 213 E N -0.544 119.653 120.200 -0.004 0.000 2.051 213 E HA -0.211 4.139 4.350 0.000 0.000 0.192 213 E C 1.829 178.393 176.600 -0.059 0.000 0.991 213 E CA 1.145 57.512 56.400 -0.054 0.000 0.799 213 E CB -0.260 29.380 29.700 -0.101 0.000 0.748 213 E HN 0.292 nan 8.360 nan 0.000 0.449 214 Y N 1.885 122.109 120.300 -0.128 0.000 2.224 214 Y HA -0.219 4.331 4.550 0.000 0.000 0.289 214 Y C 2.146 178.000 175.900 -0.077 0.000 1.146 214 Y CA 1.642 59.679 58.100 -0.105 0.000 1.182 214 Y CB -0.012 38.414 38.460 -0.056 0.000 0.983 214 Y HN 0.009 nan 8.280 nan 0.000 0.524 215 Q N -1.038 118.728 119.800 -0.056 0.000 2.135 215 Q HA -0.226 4.115 4.340 0.000 0.000 0.204 215 Q C 2.552 178.423 176.000 -0.216 0.000 0.981 215 Q CA 1.703 57.430 55.803 -0.126 0.000 0.856 215 Q CB -0.380 28.337 28.738 -0.035 0.000 0.902 215 Q HN 0.431 nan 8.270 nan 0.000 0.425 216 S N 0.240 115.838 115.700 -0.171 0.000 2.382 216 S HA -0.151 4.319 4.470 0.000 0.000 0.228 216 S C 1.768 176.232 174.600 -0.227 0.000 1.027 216 S CA 1.049 59.145 58.200 -0.173 0.000 0.991 216 S CB 0.081 63.214 63.200 -0.111 0.000 0.823 216 S HN 0.156 nan 8.310 nan 0.000 0.469 217 K N 0.987 121.216 120.400 -0.286 0.000 2.057 217 K HA 0.024 4.344 4.320 0.000 0.000 0.207 217 K C 2.141 178.535 176.600 -0.343 0.000 1.049 217 K CA 1.087 57.189 56.287 -0.308 0.000 0.931 217 K CB -1.192 31.081 32.500 -0.377 0.000 0.714 217 K HN 0.361 nan 8.250 nan 0.000 0.440 218 V N 1.580 121.222 119.914 -0.452 0.000 2.358 218 V HA -0.215 3.905 4.120 0.000 0.000 0.246 218 V C 2.280 178.164 176.094 -0.350 0.000 1.047 218 V CA 1.638 63.717 62.300 -0.370 0.000 1.035 218 V CB -0.352 31.256 31.823 -0.359 0.000 0.658 218 V HN 0.319 nan 8.190 nan 0.000 0.452 219 K N -0.241 119.897 120.400 -0.436 0.000 2.097 219 K HA -0.136 4.185 4.320 0.000 0.000 0.206 219 K C 2.375 178.746 176.600 -0.382 0.000 1.049 219 K CA 1.239 57.113 56.287 -0.690 0.000 0.933 219 K CB -0.214 31.858 32.500 -0.713 0.000 0.717 219 K HN 0.365 nan 8.250 nan 0.000 0.442 220 R N 0.432 120.799 120.500 -0.222 0.000 2.127 220 R HA -0.128 4.212 4.340 0.000 0.000 0.238 220 R C 2.361 178.609 176.300 -0.086 0.000 1.134 220 R CA 1.160 57.195 56.100 -0.108 0.000 0.975 220 R CB 0.004 30.242 30.300 -0.104 0.000 0.865 220 R HN 0.203 nan 8.270 nan 0.000 0.447 221 Q N 0.346 120.072 119.800 -0.124 0.000 2.008 221 Q HA -0.081 4.259 4.340 0.000 0.000 0.196 221 Q C 2.300 178.264 176.000 -0.060 0.000 0.973 221 Q CA 1.486 57.235 55.803 -0.089 0.000 0.826 221 Q CB -0.193 28.484 28.738 -0.101 0.000 0.894 221 Q HN 0.475 nan 8.270 nan 0.000 0.439 222 I N -3.307 117.223 120.570 -0.067 0.000 2.500 222 I HA -0.045 4.125 4.170 0.000 0.000 0.252 222 I C 1.634 177.883 176.117 0.220 0.000 1.142 222 I CA 0.925 62.241 61.300 0.027 0.000 1.451 222 I CB -0.362 37.667 38.000 0.048 0.000 1.093 222 I HN -0.140 nan 8.210 nan 0.000 0.430 223 F N 2.038 122.007 119.950 0.031 0.000 2.367 223 F HA 0.066 4.594 4.527 0.000 0.000 0.298 223 F C 2.764 178.609 175.800 0.074 0.000 1.094 223 F CA 0.314 58.404 58.000 0.149 0.000 1.409 223 F CB -1.197 37.878 39.000 0.124 0.000 1.064 223 F HN 0.067 nan 8.300 nan 0.000 0.528 224 S N 0.096 115.899 115.700 0.172 0.000 2.419 224 S HA -0.185 4.285 4.470 0.000 0.000 0.235 224 S C 1.488 176.080 174.600 -0.013 0.000 1.019 224 S CA 1.318 59.558 58.200 0.067 0.000 0.982 224 S CB -0.340 62.873 63.200 0.021 0.000 0.789 224 S HN 0.315 nan 8.310 nan 0.000 0.490 225 D N 0.250 120.574 120.400 -0.126 0.000 2.265 225 D HA -0.100 4.540 4.640 0.000 0.000 0.208 225 D C 1.004 177.133 176.300 -0.284 0.000 0.977 225 D CA 1.070 54.916 54.000 -0.256 0.000 0.871 225 D CB -0.209 40.333 40.800 -0.430 0.000 0.925 225 D HN 0.532 nan 8.370 nan 0.000 0.485 226 Y N -0.001 120.313 120.300 0.024 0.000 2.500 226 Y HA 0.122 4.672 4.550 0.000 0.000 0.270 226 Y C 1.056 176.949 175.900 -0.010 0.000 1.134 226 Y CA -0.374 57.721 58.100 -0.007 0.000 1.293 226 Y CB -0.319 38.113 38.460 -0.047 0.000 1.063 226 Y HN -0.158 nan 8.280 nan 0.000 0.534 227 Q N 1.393 121.262 119.800 0.116 0.000 2.289 227 Q HA 0.168 4.509 4.340 0.000 0.000 0.273 227 Q C -0.453 175.575 176.000 0.046 0.000 1.029 227 Q CA 0.185 56.031 55.803 0.072 0.000 0.896 227 Q CB 0.843 29.613 28.738 0.053 0.000 1.182 227 Q HN 0.068 nan 8.270 nan 0.000 0.385 228 S N 4.056 119.778 115.700 0.036 0.000 2.519 228 S HA 0.390 4.860 4.470 0.000 0.000 0.309 228 S C -1.142 173.466 174.600 0.013 0.000 1.100 228 S CA -0.806 57.409 58.200 0.024 0.000 1.059 228 S CB 0.595 63.810 63.200 0.026 0.000 1.008 228 S HN 0.651 nan 8.310 nan 0.000 0.478 229 E N 2.158 122.363 120.200 0.009 0.000 2.343 229 E HA 0.334 4.684 4.350 0.000 0.000 0.269 229 E C -0.417 176.183 176.600 0.000 0.000 1.047 229 E CA -0.394 56.008 56.400 0.002 0.000 0.874 229 E CB 1.339 31.039 29.700 0.001 0.000 1.033 229 E HN 0.374 nan 8.360 nan 0.000 0.409 230 V N 1.949 121.859 119.914 -0.007 0.000 2.532 230 V HA 0.070 4.190 4.120 0.000 0.000 0.295 230 V C 0.139 176.226 176.094 -0.012 0.000 1.041 230 V CA -0.744 61.550 62.300 -0.009 0.000 0.926 230 V CB 1.817 33.630 31.823 -0.018 0.000 0.992 230 V HN 0.531 nan 8.190 nan 0.000 0.457 231 D N 3.613 124.014 120.400 0.001 0.000 2.422 231 D HA 0.246 4.886 4.640 0.000 0.000 0.227 231 D C 0.947 177.247 176.300 0.000 0.000 1.190 231 D CA 0.084 54.092 54.000 0.014 0.000 0.905 231 D CB 0.856 41.679 40.800 0.038 0.000 1.034 231 D HN 0.462 nan 8.370 nan 0.000 0.507 232 I N 3.104 123.639 120.570 -0.058 0.000 2.353 232 I HA -0.272 3.899 4.170 0.000 0.000 0.248 232 I C 1.385 177.454 176.117 -0.079 0.000 1.119 232 I CA 0.597 61.828 61.300 -0.114 0.000 1.417 232 I CB -0.071 37.793 38.000 -0.226 0.000 1.078 232 I HN 0.417 nan 8.210 nan 0.000 0.421 233 Y N 1.499 121.800 120.300 0.001 0.000 2.293 233 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 233 Y C 2.493 178.393 175.900 0.000 0.000 1.137 233 Y CA 1.322 59.422 58.100 0.001 0.000 1.202 233 Y CB -0.649 37.811 38.460 0.001 0.000 0.990 233 Y HN 0.403 nan 8.280 nan 0.000 0.537 234 N N 0.159 118.944 118.700 0.142 0.000 2.405 234 N HA -0.089 4.651 4.740 0.000 0.000 0.175 234 N C 1.895 177.437 175.510 0.054 0.000 1.051 234 N CA 0.475 53.575 53.050 0.084 0.000 0.899 234 N CB -0.215 38.308 38.487 0.059 0.000 1.000 234 N HN 0.175 nan 8.380 nan 0.000 0.451 235 R N 0.708 121.232 120.500 0.041 0.000 2.091 235 R HA 0.164 4.504 4.340 0.000 0.000 0.238 235 R C 1.115 177.428 176.300 0.023 0.000 1.136 235 R CA 0.878 56.990 56.100 0.020 0.000 0.959 235 R CB -0.259 30.042 30.300 0.002 0.000 0.856 235 R HN 0.243 nan 8.270 nan 0.000 0.437 236 I N 0.000 120.591 120.570 0.035 0.000 0.000 236 I HA 0.000 4.170 4.170 0.000 0.000 0.000 236 I CA 0.000 61.323 61.300 0.039 0.000 0.000 236 I CB 0.000 38.019 38.000 0.032 0.000 0.000 236 I HN 0.000 nan 8.210 nan 0.000 0.000