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 1lti_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 0.000 0.000 0.946 196 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 197 D N 2.081 122.482 120.400 0.001 0.000 2.977 197 D HA 0.177 4.817 4.640 0.000 0.000 0.241 197 D C 1.342 177.643 176.300 0.001 0.000 1.206 197 D CA 1.079 55.080 54.000 0.002 0.000 0.902 197 D CB 0.305 41.106 40.800 0.002 0.000 1.131 197 D HN 0.463 nan 8.370 nan 0.000 0.447 198 T N -3.708 110.846 114.554 0.001 0.000 2.709 198 T HA -0.038 4.312 4.350 0.000 0.000 0.174 198 T C 1.927 176.627 174.700 -0.000 0.000 0.774 198 T CA 0.003 62.103 62.100 0.000 0.000 1.309 198 T CB -0.107 68.761 68.868 -0.000 0.000 2.586 198 T HN 0.223 nan 8.240 nan 0.000 0.401 199 C N 3.292 122.591 119.300 -0.002 0.000 2.455 199 C HA -0.048 4.412 4.460 0.000 0.000 0.281 199 C C 2.857 177.844 174.990 -0.004 0.000 1.237 199 C CA 1.819 60.835 59.018 -0.003 0.000 1.726 199 C CB -1.769 25.968 27.740 -0.004 0.000 2.068 199 C HN 0.844 nan 8.230 nan 0.000 0.466 200 N N 0.498 119.196 118.700 -0.004 0.000 2.459 200 N HA -0.165 4.576 4.740 0.000 0.000 0.181 200 N C 1.654 177.163 175.510 -0.002 0.000 1.046 200 N CA 1.254 54.301 53.050 -0.004 0.000 0.904 200 N CB -0.774 37.710 38.487 -0.005 0.000 0.964 200 N HN 0.771 nan 8.380 nan 0.000 0.444 201 E N 0.642 120.842 120.200 0.000 0.000 2.152 201 E HA -0.141 4.209 4.350 0.000 0.000 0.192 201 E C 1.183 177.785 176.600 0.004 0.000 0.983 201 E CA 0.596 56.998 56.400 0.002 0.000 0.818 201 E CB 0.245 29.947 29.700 0.003 0.000 0.758 201 E HN 0.262 nan 8.360 nan 0.000 0.467 202 E N 0.239 120.440 120.200 0.003 0.000 2.007 202 E HA -0.143 4.207 4.350 0.000 0.000 0.194 202 E C 2.190 178.792 176.600 0.003 0.000 0.999 202 E CA 1.518 57.921 56.400 0.004 0.000 0.811 202 E CB -0.798 28.904 29.700 0.002 0.000 0.762 202 E HN 0.205 nan 8.360 nan 0.000 0.450 203 T N 1.599 116.150 114.554 -0.003 0.000 2.653 203 T HA -0.251 4.099 4.350 0.000 0.000 0.268 203 T C 1.888 176.585 174.700 -0.006 0.000 1.035 203 T CA 2.103 64.197 62.100 -0.010 0.000 1.154 203 T CB -0.255 68.604 68.868 -0.016 0.000 0.862 203 T HN 0.109 nan 8.240 nan 0.000 0.441 204 Q N 1.424 121.223 119.800 -0.002 0.000 2.050 204 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 204 Q C 1.940 177.947 176.000 0.011 0.000 0.980 204 Q CA 2.046 57.850 55.803 0.003 0.000 0.840 204 Q CB -0.676 28.064 28.738 0.003 0.000 0.898 204 Q HN 0.603 nan 8.270 nan 0.000 0.424 205 N N -1.382 117.326 118.700 0.013 0.000 2.270 205 N HA 0.000 4.740 4.740 0.000 0.000 0.181 205 N C 1.483 177.010 175.510 0.030 0.000 1.016 205 N CA 0.731 53.793 53.050 0.020 0.000 0.870 205 N CB 0.013 38.510 38.487 0.017 0.000 0.979 205 N HN 0.264 nan 8.380 nan 0.000 0.431 206 L N -0.483 120.755 121.223 0.026 0.000 2.072 206 L HA -0.059 4.282 4.340 0.000 0.000 0.205 206 L C 2.107 179.011 176.870 0.057 0.000 1.079 206 L CA 0.779 55.643 54.840 0.039 0.000 0.752 206 L CB -0.288 41.784 42.059 0.022 0.000 0.906 206 L HN 0.211 nan 8.230 nan 0.000 0.436 207 S N -0.874 114.843 115.700 0.027 0.000 2.368 207 S HA -0.163 4.307 4.470 0.000 0.000 0.224 207 S C 1.956 176.599 174.600 0.071 0.000 1.029 207 S CA 1.749 59.962 58.200 0.022 0.000 0.988 207 S CB -0.244 62.948 63.200 -0.014 0.000 0.838 207 S HN 0.410 nan 8.310 nan 0.000 0.462 208 T N 2.545 117.133 114.554 0.057 0.000 2.788 208 T HA 0.041 4.392 4.350 0.000 0.000 0.268 208 T C 1.711 176.461 174.700 0.083 0.000 1.044 208 T CA 0.899 63.037 62.100 0.062 0.000 1.139 208 T CB -0.358 68.535 68.868 0.042 0.000 0.867 208 T HN 0.273 nan 8.240 nan 0.000 0.454 209 I N -0.256 120.365 120.570 0.086 0.000 2.179 209 I HA -0.206 3.964 4.170 0.000 0.000 0.242 209 I C 2.201 178.390 176.117 0.121 0.000 1.088 209 I CA 1.538 62.889 61.300 0.085 0.000 1.357 209 I CB -0.297 37.749 38.000 0.076 0.000 1.051 209 I HN 0.242 nan 8.210 nan 0.000 0.409 210 Y N 0.862 121.174 120.300 0.019 0.000 2.181 210 Y HA -0.305 4.245 4.550 0.000 0.000 0.288 210 Y C 2.321 178.252 175.900 0.052 0.000 1.146 210 Y CA 1.677 59.792 58.100 0.026 0.000 1.164 210 Y CB -0.129 38.334 38.460 0.004 0.000 0.982 210 Y HN 0.095 nan 8.280 nan 0.000 0.515 211 L N 0.502 121.882 121.223 0.261 0.000 1.994 211 L HA -0.195 4.145 4.340 0.000 0.000 0.208 211 L C 2.259 179.211 176.870 0.137 0.000 1.071 211 L CA 1.725 56.684 54.840 0.199 0.000 0.745 211 L CB -0.678 41.465 42.059 0.140 0.000 0.892 211 L HN 0.022 nan 8.230 nan 0.000 0.431 212 R N 0.223 120.773 120.500 0.084 0.000 2.127 212 R HA -0.112 4.229 4.340 0.000 0.000 0.238 212 R C 2.073 178.380 176.300 0.011 0.000 1.134 212 R CA 1.097 57.222 56.100 0.041 0.000 0.975 212 R CB -0.890 29.428 30.300 0.030 0.000 0.865 212 R HN 0.535 nan 8.270 nan 0.000 0.447 213 E N -0.235 119.967 120.200 0.003 0.000 2.028 213 E HA -0.184 4.166 4.350 0.000 0.000 0.191 213 E C 1.920 178.494 176.600 -0.044 0.000 0.988 213 E CA 0.929 57.301 56.400 -0.046 0.000 0.799 213 E CB -0.617 29.019 29.700 -0.106 0.000 0.755 213 E HN 0.331 nan 8.360 nan 0.000 0.447 214 Y N 2.374 122.594 120.300 -0.133 0.000 2.097 214 Y HA -0.233 4.318 4.550 0.000 0.000 0.282 214 Y C 2.372 178.225 175.900 -0.078 0.000 1.152 214 Y CA 2.042 60.077 58.100 -0.108 0.000 1.136 214 Y CB -0.277 38.144 38.460 -0.064 0.000 0.975 214 Y HN 0.057 nan 8.280 nan 0.000 0.498 215 Q N -1.098 118.665 119.800 -0.062 0.000 2.197 215 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 215 Q C 2.520 178.391 176.000 -0.215 0.000 0.984 215 Q CA 1.750 57.473 55.803 -0.134 0.000 0.869 215 Q CB -0.386 28.334 28.738 -0.030 0.000 0.906 215 Q HN 0.443 nan 8.270 nan 0.000 0.426 216 S N 0.101 115.698 115.700 -0.172 0.000 2.387 216 S HA -0.092 4.378 4.470 0.000 0.000 0.226 216 S C 1.732 176.202 174.600 -0.217 0.000 1.026 216 S CA 0.736 58.836 58.200 -0.167 0.000 0.972 216 S CB 0.149 63.287 63.200 -0.103 0.000 0.814 216 S HN 0.146 nan 8.310 nan 0.000 0.477 217 K N 1.176 121.417 120.400 -0.265 0.000 2.097 217 K HA 0.016 4.337 4.320 0.000 0.000 0.206 217 K C 2.094 178.498 176.600 -0.326 0.000 1.049 217 K CA 1.011 57.129 56.287 -0.282 0.000 0.933 217 K CB -1.079 31.217 32.500 -0.339 0.000 0.717 217 K HN 0.355 nan 8.250 nan 0.000 0.442 218 V N 1.570 121.225 119.914 -0.432 0.000 2.307 218 V HA -0.204 3.916 4.120 0.000 0.000 0.245 218 V C 2.249 178.128 176.094 -0.358 0.000 1.045 218 V CA 1.618 63.691 62.300 -0.378 0.000 1.024 218 V CB -0.352 31.244 31.823 -0.378 0.000 0.651 218 V HN 0.309 nan 8.190 nan 0.000 0.449 219 K N -0.130 120.003 120.400 -0.444 0.000 2.097 219 K HA -0.136 4.184 4.320 0.000 0.000 0.206 219 K C 2.343 178.722 176.600 -0.369 0.000 1.049 219 K CA 1.201 57.072 56.287 -0.693 0.000 0.933 219 K CB -0.234 31.810 32.500 -0.760 0.000 0.717 219 K HN 0.353 nan 8.250 nan 0.000 0.442 220 R N 0.462 120.832 120.500 -0.217 0.000 2.152 220 R HA -0.115 4.226 4.340 0.000 0.000 0.232 220 R C 2.284 178.538 176.300 -0.077 0.000 1.117 220 R CA 1.059 57.098 56.100 -0.103 0.000 0.981 220 R CB 0.060 30.303 30.300 -0.094 0.000 0.870 220 R HN 0.202 nan 8.270 nan 0.000 0.451 221 Q N 0.320 120.049 119.800 -0.119 0.000 1.990 221 Q HA -0.049 4.291 4.340 0.000 0.000 0.195 221 Q C 2.288 178.258 176.000 -0.050 0.000 0.977 221 Q CA 1.373 57.125 55.803 -0.085 0.000 0.828 221 Q CB -0.328 28.346 28.738 -0.105 0.000 0.896 221 Q HN 0.415 nan 8.270 nan 0.000 0.447 222 I N -2.537 118.000 120.570 -0.056 0.000 2.394 222 I HA -0.125 4.045 4.170 0.000 0.000 0.251 222 I C 1.615 177.896 176.117 0.273 0.000 1.136 222 I CA 1.324 62.654 61.300 0.049 0.000 1.425 222 I CB -0.413 37.629 38.000 0.070 0.000 1.079 222 I HN -0.104 nan 8.210 nan 0.000 0.425 223 F N 1.824 121.814 119.950 0.067 0.000 2.512 223 F HA 0.099 4.626 4.527 0.000 0.000 0.296 223 F C 2.699 178.571 175.800 0.119 0.000 1.110 223 F CA 0.221 58.333 58.000 0.187 0.000 1.446 223 F CB -1.174 37.902 39.000 0.127 0.000 1.092 223 F HN 0.079 nan 8.300 nan 0.000 0.554 224 S N -0.132 115.684 115.700 0.192 0.000 2.447 224 S HA -0.133 4.337 4.470 0.000 0.000 0.233 224 S C 1.421 176.024 174.600 0.005 0.000 1.006 224 S CA 0.887 59.138 58.200 0.085 0.000 0.957 224 S CB -0.236 62.984 63.200 0.032 0.000 0.773 224 S HN 0.299 nan 8.310 nan 0.000 0.507 225 D N 0.268 120.604 120.400 -0.106 0.000 2.310 225 D HA -0.057 4.583 4.640 0.000 0.000 0.212 225 D C 0.838 176.959 176.300 -0.299 0.000 0.965 225 D CA 0.951 54.794 54.000 -0.261 0.000 0.879 225 D CB -0.123 40.413 40.800 -0.440 0.000 0.921 225 D HN 0.512 nan 8.370 nan 0.000 0.510 226 Y N 0.177 120.493 120.300 0.026 0.000 2.500 226 Y HA 0.102 4.652 4.550 0.000 0.000 0.270 226 Y C 1.060 176.955 175.900 -0.008 0.000 1.134 226 Y CA -0.405 57.692 58.100 -0.005 0.000 1.293 226 Y CB -0.201 38.234 38.460 -0.042 0.000 1.063 226 Y HN -0.171 nan 8.280 nan 0.000 0.534 227 Q N 1.657 121.533 119.800 0.126 0.000 2.255 227 Q HA 0.099 4.440 4.340 0.000 0.000 0.280 227 Q C -0.266 175.762 176.000 0.047 0.000 1.068 227 Q CA 0.169 56.017 55.803 0.075 0.000 0.911 227 Q CB 0.710 29.482 28.738 0.057 0.000 1.157 227 Q HN 0.097 nan 8.270 nan 0.000 0.380 228 S N 4.338 120.061 115.700 0.039 0.000 2.449 228 S HA 0.360 4.830 4.470 0.000 0.000 0.310 228 S C -0.922 173.687 174.600 0.015 0.000 1.096 228 S CA -0.842 57.373 58.200 0.025 0.000 1.095 228 S CB 0.569 63.784 63.200 0.026 0.000 1.007 228 S HN 0.660 nan 8.310 nan 0.000 0.474 229 E N 2.563 122.769 120.200 0.010 0.000 2.331 229 E HA 0.324 4.674 4.350 0.000 0.000 0.272 229 E C -0.362 176.239 176.600 0.002 0.000 1.036 229 E CA -0.375 56.027 56.400 0.004 0.000 0.864 229 E CB 1.375 31.077 29.700 0.003 0.000 1.035 229 E HN 0.414 nan 8.360 nan 0.000 0.408 230 V N 1.729 121.640 119.914 -0.005 0.000 2.612 230 V HA 0.093 4.213 4.120 0.000 0.000 0.301 230 V C 0.026 176.115 176.094 -0.008 0.000 1.046 230 V CA -0.827 61.470 62.300 -0.006 0.000 0.946 230 V CB 1.834 33.649 31.823 -0.013 0.000 1.003 230 V HN 0.531 nan 8.190 nan 0.000 0.459 231 D N 2.436 122.838 120.400 0.004 0.000 2.393 231 D HA 0.303 4.943 4.640 0.000 0.000 0.232 231 D C 0.977 177.277 176.300 -0.000 0.000 1.192 231 D CA 0.055 54.066 54.000 0.017 0.000 0.882 231 D CB 0.574 41.400 40.800 0.042 0.000 1.038 231 D HN 0.434 nan 8.370 nan 0.000 0.499 232 I N 2.846 123.380 120.570 -0.060 0.000 2.226 232 I HA -0.297 3.873 4.170 0.000 0.000 0.245 232 I C 1.221 177.283 176.117 -0.091 0.000 1.100 232 I CA 0.880 62.104 61.300 -0.126 0.000 1.374 232 I CB -0.197 37.658 38.000 -0.243 0.000 1.057 232 I HN 0.493 nan 8.210 nan 0.000 0.413 233 Y N 0.528 120.828 120.300 0.001 0.000 2.574 233 Y HA -0.175 4.375 4.550 0.000 0.000 0.294 233 Y C 2.312 178.212 175.900 0.000 0.000 1.142 233 Y CA 1.033 59.133 58.100 0.001 0.000 1.314 233 Y CB -0.725 37.736 38.460 0.000 0.000 0.991 233 Y HN 0.339 nan 8.280 nan 0.000 0.555 234 N N 0.118 118.897 118.700 0.131 0.000 2.415 234 N HA -0.097 4.643 4.740 0.000 0.000 0.174 234 N C 2.008 177.546 175.510 0.048 0.000 1.048 234 N CA 0.245 53.342 53.050 0.077 0.000 0.895 234 N CB 0.128 38.649 38.487 0.057 0.000 1.036 234 N HN 0.200 nan 8.380 nan 0.000 0.449 235 R N 0.591 121.111 120.500 0.033 0.000 2.057 235 R HA 0.128 4.468 4.340 0.000 0.000 0.229 235 R C 0.977 177.287 176.300 0.018 0.000 1.136 235 R CA 0.946 57.054 56.100 0.013 0.000 0.952 235 R CB -0.185 30.111 30.300 -0.007 0.000 0.848 235 R HN 0.115 nan 8.270 nan 0.000 0.430 236 I N 0.000 120.585 120.570 0.025 0.000 0.000 236 I HA 0.000 4.170 4.170 0.000 0.000 0.000 236 I CA 0.000 61.321 61.300 0.034 0.000 0.000 236 I CB 0.000 38.014 38.000 0.023 0.000 0.000 236 I HN 0.000 nan 8.210 nan 0.000 0.000