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 1ltg_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 -0.219 120.181 120.400 0.000 0.000 2.310 197 D HA -0.032 4.609 4.640 0.000 0.000 0.212 197 D C 2.464 178.765 176.300 0.001 0.000 0.965 197 D CA 1.802 55.802 54.000 0.000 0.000 0.879 197 D CB 0.153 40.953 40.800 0.000 0.000 0.921 197 D HN 0.336 nan 8.370 nan 0.000 0.510 198 T N -0.507 114.048 114.554 0.001 0.000 2.624 198 T HA -0.355 3.995 4.350 0.000 0.000 0.266 198 T C 2.203 176.904 174.700 0.002 0.000 1.050 198 T CA 1.553 63.654 62.100 0.002 0.000 1.163 198 T CB -1.219 67.650 68.868 0.002 0.000 0.861 198 T HN 0.406 nan 8.240 nan 0.000 0.443 199 C N 1.873 121.173 119.300 0.001 0.000 2.336 199 C HA -0.241 4.219 4.460 0.000 0.000 0.275 199 C C 2.662 177.652 174.990 -0.001 0.000 1.175 199 C CA 1.830 60.848 59.018 -0.000 0.000 1.771 199 C CB -1.738 26.001 27.740 -0.002 0.000 2.030 199 C HN 0.792 nan 8.230 nan 0.000 0.442 200 N N -0.274 118.425 118.700 -0.001 0.000 2.205 200 N HA -0.185 4.555 4.740 0.000 0.000 0.186 200 N C 1.678 177.189 175.510 0.000 0.000 1.015 200 N CA 1.850 54.899 53.050 -0.002 0.000 0.862 200 N CB -0.196 38.290 38.487 -0.002 0.000 0.986 200 N HN 0.737 nan 8.380 nan 0.000 0.429 201 E N -0.248 119.953 120.200 0.002 0.000 2.158 201 E HA -0.079 4.271 4.350 0.000 0.000 0.191 201 E C 1.663 178.267 176.600 0.006 0.000 0.982 201 E CA 0.469 56.872 56.400 0.004 0.000 0.823 201 E CB 0.128 29.831 29.700 0.005 0.000 0.766 201 E HN 0.386 nan 8.360 nan 0.000 0.468 202 E N 0.362 120.565 120.200 0.006 0.000 2.072 202 E HA -0.112 4.238 4.350 0.000 0.000 0.191 202 E C 2.150 178.755 176.600 0.009 0.000 0.985 202 E CA 1.112 57.517 56.400 0.008 0.000 0.801 202 E CB -0.140 29.564 29.700 0.007 0.000 0.750 202 E HN 0.189 nan 8.360 nan 0.000 0.452 203 T N 1.377 115.933 114.554 0.003 0.000 2.684 203 T HA -0.216 4.134 4.350 0.000 0.000 0.267 203 T C 1.909 176.611 174.700 0.003 0.000 1.036 203 T CA 1.774 63.874 62.100 -0.001 0.000 1.148 203 T CB -0.213 68.651 68.868 -0.007 0.000 0.863 203 T HN 0.077 nan 8.240 nan 0.000 0.436 204 Q N 1.677 121.480 119.800 0.005 0.000 2.135 204 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 204 Q C 2.082 178.093 176.000 0.019 0.000 0.981 204 Q CA 1.694 57.503 55.803 0.010 0.000 0.856 204 Q CB -0.510 28.233 28.738 0.008 0.000 0.902 204 Q HN 0.617 nan 8.270 nan 0.000 0.425 205 N N -0.779 117.934 118.700 0.020 0.000 2.135 205 N HA -0.115 4.625 4.740 0.000 0.000 0.186 205 N C 1.783 177.317 175.510 0.039 0.000 1.027 205 N CA 1.167 54.233 53.050 0.027 0.000 0.849 205 N CB -0.056 38.444 38.487 0.021 0.000 1.002 205 N HN 0.351 nan 8.380 nan 0.000 0.425 206 L N 0.766 122.013 121.223 0.039 0.000 2.046 206 L HA -0.095 4.245 4.340 0.000 0.000 0.208 206 L C 2.693 179.617 176.870 0.089 0.000 1.077 206 L CA 0.879 55.754 54.840 0.059 0.000 0.747 206 L CB -0.479 41.606 42.059 0.045 0.000 0.896 206 L HN 0.122 nan 8.230 nan 0.000 0.432 207 S N -0.732 115.003 115.700 0.058 0.000 2.353 207 S HA -0.206 4.264 4.470 0.000 0.000 0.222 207 S C 2.017 176.680 174.600 0.105 0.000 1.035 207 S CA 2.005 60.241 58.200 0.060 0.000 1.025 207 S CB -0.417 62.789 63.200 0.010 0.000 0.902 207 S HN 0.442 nan 8.310 nan 0.000 0.440 208 T N 2.385 116.983 114.554 0.073 0.000 2.788 208 T HA 0.025 4.376 4.350 0.000 0.000 0.268 208 T C 1.707 176.458 174.700 0.085 0.000 1.044 208 T CA 0.998 63.141 62.100 0.073 0.000 1.139 208 T CB -0.385 68.512 68.868 0.047 0.000 0.867 208 T HN 0.301 nan 8.240 nan 0.000 0.454 209 I N -0.247 120.372 120.570 0.082 0.000 2.315 209 I HA -0.156 4.014 4.170 0.000 0.000 0.248 209 I C 2.191 178.352 176.117 0.074 0.000 1.117 209 I CA 1.225 62.564 61.300 0.064 0.000 1.404 209 I CB -0.310 37.721 38.000 0.052 0.000 1.071 209 I HN 0.217 nan 8.210 nan 0.000 0.419 210 Y N 1.188 121.499 120.300 0.019 0.000 2.114 210 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 210 Y C 2.366 178.296 175.900 0.050 0.000 1.143 210 Y CA 1.795 59.910 58.100 0.024 0.000 1.135 210 Y CB -0.306 38.156 38.460 0.003 0.000 0.980 210 Y HN 0.059 nan 8.280 nan 0.000 0.499 211 L N 0.702 122.084 121.223 0.265 0.000 2.012 211 L HA -0.217 4.123 4.340 0.000 0.000 0.210 211 L C 2.307 179.253 176.870 0.127 0.000 1.073 211 L CA 1.781 56.744 54.840 0.206 0.000 0.748 211 L CB -0.732 41.418 42.059 0.152 0.000 0.891 211 L HN 0.086 nan 8.230 nan 0.000 0.431 212 R N 0.025 120.567 120.500 0.070 0.000 2.127 212 R HA -0.129 4.211 4.340 0.000 0.000 0.238 212 R C 2.077 178.374 176.300 -0.004 0.000 1.134 212 R CA 1.177 57.294 56.100 0.029 0.000 0.975 212 R CB -0.846 29.465 30.300 0.018 0.000 0.865 212 R HN 0.516 nan 8.270 nan 0.000 0.447 213 E N -0.183 119.999 120.200 -0.029 0.000 2.072 213 E HA -0.183 4.167 4.350 0.000 0.000 0.191 213 E C 1.860 178.427 176.600 -0.054 0.000 0.985 213 E CA 0.931 57.288 56.400 -0.072 0.000 0.801 213 E CB -0.451 29.160 29.700 -0.150 0.000 0.750 213 E HN 0.346 nan 8.360 nan 0.000 0.452 214 Y N 1.958 122.172 120.300 -0.143 0.000 2.200 214 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 214 Y C 2.372 178.229 175.900 -0.072 0.000 1.137 214 Y CA 1.778 59.819 58.100 -0.100 0.000 1.163 214 Y CB -0.138 38.293 38.460 -0.047 0.000 0.988 214 Y HN 0.051 nan 8.280 nan 0.000 0.518 215 Q N -1.160 118.606 119.800 -0.057 0.000 2.096 215 Q HA -0.227 4.114 4.340 0.000 0.000 0.204 215 Q C 2.578 178.457 176.000 -0.202 0.000 0.982 215 Q CA 1.839 57.562 55.803 -0.133 0.000 0.850 215 Q CB -0.396 28.319 28.738 -0.039 0.000 0.901 215 Q HN 0.409 nan 8.270 nan 0.000 0.422 216 S N 0.235 115.842 115.700 -0.155 0.000 2.368 216 S HA -0.184 4.286 4.470 0.000 0.000 0.225 216 S C 1.768 176.244 174.600 -0.206 0.000 1.030 216 S CA 1.366 59.473 58.200 -0.155 0.000 0.999 216 S CB 0.036 63.178 63.200 -0.098 0.000 0.844 216 S HN 0.099 nan 8.310 nan 0.000 0.459 217 K N 0.742 120.992 120.400 -0.251 0.000 2.097 217 K HA 0.083 4.404 4.320 0.000 0.000 0.206 217 K C 1.865 178.272 176.600 -0.323 0.000 1.049 217 K CA 1.100 57.225 56.287 -0.269 0.000 0.933 217 K CB -0.683 31.639 32.500 -0.296 0.000 0.717 217 K HN 0.266 nan 8.250 nan 0.000 0.442 218 V N 0.777 120.432 119.914 -0.431 0.000 2.453 218 V HA -0.187 3.933 4.120 0.000 0.000 0.247 218 V C 1.901 177.787 176.094 -0.347 0.000 1.048 218 V CA 1.514 63.584 62.300 -0.382 0.000 1.049 218 V CB -0.244 31.334 31.823 -0.407 0.000 0.672 218 V HN 0.285 nan 8.190 nan 0.000 0.457 219 K N -0.212 119.946 120.400 -0.404 0.000 2.148 219 K HA -0.103 4.217 4.320 0.000 0.000 0.204 219 K C 2.354 178.734 176.600 -0.366 0.000 1.050 219 K CA 1.038 56.957 56.287 -0.614 0.000 0.942 219 K CB -0.154 31.993 32.500 -0.588 0.000 0.724 219 K HN 0.377 nan 8.250 nan 0.000 0.446 220 R N 0.540 120.918 120.500 -0.202 0.000 2.092 220 R HA -0.097 4.243 4.340 0.000 0.000 0.231 220 R C 2.417 178.674 176.300 -0.073 0.000 1.119 220 R CA 1.066 57.110 56.100 -0.092 0.000 0.970 220 R CB -0.023 30.227 30.300 -0.082 0.000 0.864 220 R HN 0.153 nan 8.270 nan 0.000 0.440 221 Q N 0.573 120.303 119.800 -0.116 0.000 1.967 221 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 221 Q C 2.285 178.249 176.000 -0.060 0.000 0.985 221 Q CA 1.766 57.516 55.803 -0.089 0.000 0.839 221 Q CB -0.255 28.417 28.738 -0.111 0.000 0.906 221 Q HN 0.510 nan 8.270 nan 0.000 0.423 222 I N -3.856 116.667 120.570 -0.078 0.000 2.876 222 I HA -0.015 4.155 4.170 0.000 0.000 0.264 222 I C 1.463 177.751 176.117 0.285 0.000 1.204 222 I CA 0.766 62.085 61.300 0.033 0.000 1.485 222 I CB -0.254 37.762 38.000 0.027 0.000 1.103 222 I HN -0.139 nan 8.210 nan 0.000 0.446 223 F N 1.775 121.774 119.950 0.081 0.000 2.512 223 F HA 0.151 4.679 4.527 0.000 0.000 0.296 223 F C 2.638 178.505 175.800 0.110 0.000 1.110 223 F CA 0.135 58.255 58.000 0.199 0.000 1.446 223 F CB -1.006 38.072 39.000 0.131 0.000 1.092 223 F HN 0.072 nan 8.300 nan 0.000 0.554 224 S N -0.110 115.701 115.700 0.184 0.000 2.447 224 S HA -0.138 4.332 4.470 0.000 0.000 0.233 224 S C 1.411 176.003 174.600 -0.014 0.000 1.006 224 S CA 0.849 59.096 58.200 0.079 0.000 0.957 224 S CB -0.254 62.963 63.200 0.030 0.000 0.773 224 S HN 0.289 nan 8.310 nan 0.000 0.507 225 D N 0.271 120.590 120.400 -0.135 0.000 2.309 225 D HA -0.076 4.564 4.640 0.000 0.000 0.212 225 D C 0.574 176.615 176.300 -0.432 0.000 0.968 225 D CA 0.965 54.769 54.000 -0.327 0.000 0.882 225 D CB -0.115 40.379 40.800 -0.511 0.000 0.918 225 D HN 0.537 nan 8.370 nan 0.000 0.503 226 Y N 0.072 120.388 120.300 0.028 0.000 2.458 226 Y HA 0.169 4.719 4.550 0.000 0.000 0.256 226 Y C 1.168 177.063 175.900 -0.008 0.000 1.159 226 Y CA -0.316 57.781 58.100 -0.005 0.000 1.261 226 Y CB 0.144 38.579 38.460 -0.041 0.000 1.119 226 Y HN -0.210 nan 8.280 nan 0.000 0.524 227 Q N 1.551 121.406 119.800 0.091 0.000 2.296 227 Q HA 0.123 4.463 4.340 0.000 0.000 0.263 227 Q C -0.516 175.507 176.000 0.039 0.000 1.026 227 Q CA 0.135 55.978 55.803 0.067 0.000 0.912 227 Q CB 1.188 29.957 28.738 0.051 0.000 1.198 227 Q HN 0.122 nan 8.270 nan 0.000 0.407 228 S N 4.384 120.106 115.700 0.036 0.000 2.474 228 S HA 0.227 4.697 4.470 0.000 0.000 0.321 228 S C -0.648 173.959 174.600 0.012 0.000 1.080 228 S CA -0.678 57.535 58.200 0.022 0.000 1.106 228 S CB 0.558 63.773 63.200 0.025 0.000 0.984 228 S HN 0.407 nan 8.310 nan 0.000 0.464 229 E N 2.535 122.739 120.200 0.007 0.000 2.373 229 E HA 0.197 4.548 4.350 0.000 0.000 0.267 229 E C -0.199 176.400 176.600 -0.001 0.000 1.032 229 E CA -0.205 56.196 56.400 0.001 0.000 0.889 229 E CB 0.989 30.689 29.700 -0.000 0.000 0.984 229 E HN 0.389 nan 8.360 nan 0.000 0.425 230 V N 2.151 122.059 119.914 -0.010 0.000 2.539 230 V HA 0.043 4.163 4.120 0.000 0.000 0.292 230 V C 0.263 176.348 176.094 -0.014 0.000 1.045 230 V CA -0.739 61.553 62.300 -0.013 0.000 0.945 230 V CB 1.537 33.346 31.823 -0.022 0.000 0.993 230 V HN 0.511 nan 8.190 nan 0.000 0.464 231 D N 3.677 124.077 120.400 0.000 0.000 2.422 231 D HA 0.211 4.851 4.640 0.000 0.000 0.227 231 D C 1.121 177.414 176.300 -0.012 0.000 1.190 231 D CA -0.358 53.650 54.000 0.013 0.000 0.905 231 D CB 0.611 41.442 40.800 0.051 0.000 1.034 231 D HN 0.284 nan 8.370 nan 0.000 0.507 232 I N 3.446 123.961 120.570 -0.091 0.000 2.264 232 I HA -0.296 3.874 4.170 0.000 0.000 0.248 232 I C 1.462 177.484 176.117 -0.158 0.000 1.111 232 I CA 1.191 62.388 61.300 -0.171 0.000 1.382 232 I CB -1.055 36.759 38.000 -0.310 0.000 1.060 232 I HN 0.501 nan 8.210 nan 0.000 0.418 233 Y N 1.629 121.930 120.300 0.001 0.000 2.293 233 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 233 Y C 2.401 178.301 175.900 0.000 0.000 1.137 233 Y CA 1.461 59.561 58.100 0.000 0.000 1.202 233 Y CB -0.799 37.661 38.460 0.000 0.000 0.990 233 Y HN 0.469 nan 8.280 nan 0.000 0.537 234 N N 0.520 119.308 118.700 0.147 0.000 2.336 234 N HA -0.047 4.693 4.740 0.000 0.000 0.189 234 N C 1.347 176.889 175.510 0.054 0.000 1.113 234 N CA 0.311 53.415 53.050 0.090 0.000 0.858 234 N CB 0.021 38.547 38.487 0.066 0.000 0.970 234 N HN 0.447 nan 8.380 nan 0.000 0.471 235 R N 0.623 121.147 120.500 0.039 0.000 2.335 235 R HA 0.288 4.628 4.340 0.000 0.000 0.210 235 R C 1.261 177.572 176.300 0.018 0.000 0.892 235 R CA -0.315 55.797 56.100 0.020 0.000 1.048 235 R CB -0.216 30.087 30.300 0.005 0.000 1.067 235 R HN 0.284 nan 8.270 nan 0.000 0.524 236 I N 0.000 120.585 120.570 0.026 0.000 0.000 236 I HA 0.000 4.170 4.170 0.000 0.000 0.000 236 I CA 0.000 61.315 61.300 0.025 0.000 0.000 236 I CB 0.000 38.006 38.000 0.010 0.000 0.000 236 I HN 0.000 nan 8.210 nan 0.000 0.000