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 2l0e_1_A DATA FIRST_RESID 223 DATA SEQUENCE KKKDNLLFGS IISAVDPVAV LAVFEEIHKK K 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 223 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 223 K C 0.000 176.598 176.600 -0.004 0.000 0.988 223 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 223 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 224 K N 1.211 121.608 120.400 -0.005 0.000 2.213 224 K HA 0.085 4.401 4.320 -0.006 0.000 0.254 224 K C -1.245 175.349 176.600 -0.010 0.000 1.062 224 K CA -0.829 55.454 56.287 -0.007 0.000 0.884 224 K CB 1.126 33.621 32.500 -0.008 0.000 1.437 224 K HN -0.505 7.742 8.250 -0.006 0.000 0.464 225 K N 0.522 120.914 120.400 -0.013 0.000 5.349 225 K HA -0.198 4.109 4.320 -0.021 0.000 0.360 225 K C -1.332 175.260 176.600 -0.014 0.000 0.960 225 K CA 0.198 56.474 56.287 -0.018 0.000 1.134 225 K CB -0.725 31.762 32.500 -0.022 0.000 1.782 225 K HN 0.155 8.398 8.250 -0.012 0.000 0.408 226 D N -0.351 120.042 120.400 -0.011 0.000 2.340 226 D HA -0.143 4.496 4.640 -0.003 0.000 0.220 226 D C -0.503 175.794 176.300 -0.004 0.000 1.039 226 D CA 0.438 54.435 54.000 -0.005 0.000 0.866 226 D CB 0.447 41.246 40.800 -0.002 0.000 0.913 226 D HN 0.178 8.541 8.370 -0.012 0.000 0.523 227 N N 0.288 118.979 118.700 -0.015 0.000 2.458 227 N HA -0.063 4.676 4.740 -0.002 0.000 0.270 227 N C -0.756 174.743 175.510 -0.017 0.000 1.102 227 N CA 0.920 53.959 53.050 -0.019 0.000 0.967 227 N CB 0.238 38.697 38.487 -0.046 0.000 1.078 227 N HN -0.387 7.910 8.380 -0.021 0.071 0.471 228 L N -0.692 120.541 121.223 0.017 0.000 4.269 228 L HA 0.228 4.583 4.340 0.026 0.000 0.423 228 L C 0.792 177.731 176.870 0.115 0.000 1.158 228 L CA 0.181 55.048 54.840 0.046 0.000 1.472 228 L CB -1.181 40.899 42.059 0.034 0.000 1.521 228 L HN 0.135 8.384 8.230 0.032 0.000 0.603 229 L N 0.171 121.474 121.223 0.133 0.000 2.151 229 L HA -0.389 4.013 4.340 0.103 0.000 0.215 229 L C 1.579 178.592 176.870 0.240 0.000 1.084 229 L CA 3.460 58.399 54.840 0.164 0.000 0.764 229 L CB -1.213 40.948 42.059 0.170 0.000 0.891 229 L HN -0.573 7.715 8.230 0.096 0.000 0.435 230 F N -0.074 119.876 119.950 0.001 0.000 2.154 230 F HA -0.328 4.200 4.527 0.002 0.000 0.301 230 F C 2.485 178.285 175.800 0.001 0.000 1.087 230 F CA 2.090 60.091 58.000 0.001 0.000 1.274 230 F CB -1.336 37.666 39.000 0.002 0.000 1.009 230 F HN -0.131 8.450 8.300 0.516 0.029 0.485 231 G N -1.921 106.992 108.800 0.189 0.000 2.547 231 G HA2 -0.502 3.514 3.960 0.093 0.000 0.221 231 G HA3 -0.502 3.505 3.960 0.078 0.000 0.221 231 G C 1.756 176.683 174.900 0.046 0.000 1.140 231 G CA 2.224 47.381 45.100 0.095 0.000 0.760 231 G HN 0.655 8.941 8.290 0.211 0.131 0.583 232 S N 0.624 116.346 115.700 0.037 0.000 2.402 232 S HA -0.229 4.245 4.470 0.007 0.000 0.233 232 S C 1.071 175.656 174.600 -0.024 0.000 1.030 232 S CA 2.806 61.008 58.200 0.004 0.000 1.003 232 S CB 0.062 63.263 63.200 0.002 0.000 0.813 232 S HN -0.470 7.763 8.310 0.062 0.113 0.477 233 I N -0.299 120.239 120.570 -0.053 0.000 2.499 233 I HA -0.243 3.882 4.170 -0.075 0.000 0.243 233 I C 2.281 178.367 176.117 -0.052 0.000 1.085 233 I CA 2.551 63.797 61.300 -0.089 0.000 1.422 233 I CB 0.645 38.524 38.000 -0.201 0.000 1.165 233 I HN 0.041 8.070 8.210 -0.048 0.153 0.440 234 I N 0.304 120.858 120.570 -0.027 0.000 2.076 234 I HA -0.480 3.690 4.170 -0.001 0.000 0.237 234 I C 2.298 178.421 176.117 0.011 0.000 1.059 234 I CA 2.383 63.689 61.300 0.010 0.000 1.317 234 I CB -2.191 35.847 38.000 0.063 0.000 1.037 234 I HN 0.237 8.431 8.210 -0.028 0.000 0.398 235 S N -0.733 114.978 115.700 0.019 0.000 2.488 235 S HA -0.355 4.123 4.470 0.014 0.000 0.246 235 S C 0.602 175.203 174.600 0.001 0.000 0.992 235 S CA 2.274 60.481 58.200 0.012 0.000 0.963 235 S CB -0.477 62.733 63.200 0.016 0.000 0.754 235 S HN -0.095 8.133 8.310 0.031 0.101 0.519 236 A N 0.614 123.430 122.820 -0.007 0.000 1.970 236 A HA -0.032 4.282 4.320 -0.011 0.000 0.216 236 A C 0.543 178.120 177.584 -0.012 0.000 1.170 236 A CA 0.469 52.498 52.037 -0.013 0.000 0.645 236 A CB 0.399 19.386 19.000 -0.022 0.000 0.816 236 A HN -0.591 7.326 8.150 -0.008 0.228 0.447 237 V N 0.495 120.403 119.914 -0.010 0.000 3.083 237 V HA -0.376 3.738 4.120 -0.010 0.000 0.303 237 V C -0.957 175.131 176.094 -0.010 0.000 1.151 237 V CA 2.028 64.323 62.300 -0.008 0.000 1.275 237 V CB 0.489 32.311 31.823 -0.000 0.000 0.950 237 V HN -0.101 7.937 8.190 -0.008 0.147 0.506 238 D N 4.062 124.455 120.400 -0.012 0.000 2.581 238 D HA 0.354 4.980 4.640 -0.022 0.000 0.232 238 D C -1.300 174.985 176.300 -0.024 0.000 1.143 238 D CA -2.029 51.959 54.000 -0.019 0.000 0.881 238 D CB 2.264 43.052 40.800 -0.019 0.000 1.500 238 D HN -0.073 8.292 8.370 -0.009 0.000 0.458 239 P HA -0.245 4.130 4.420 -0.075 0.000 0.219 239 P C 1.364 178.643 177.300 -0.035 0.000 1.153 239 P CA 2.551 65.615 63.100 -0.061 0.000 0.865 239 P CB 0.195 31.843 31.700 -0.087 0.000 0.788 240 V N -3.247 116.653 119.914 -0.023 0.000 2.392 240 V HA -0.417 3.700 4.120 -0.005 0.000 0.249 240 V C 1.547 177.644 176.094 0.006 0.000 1.059 240 V CA 3.400 65.696 62.300 -0.007 0.000 1.051 240 V CB -0.287 31.531 31.823 -0.008 0.000 0.658 240 V HN -0.185 7.969 8.190 -0.027 0.020 0.455 241 A N -1.300 121.522 122.820 0.004 0.000 1.975 241 A HA -0.061 4.267 4.320 0.014 0.000 0.215 241 A C 1.505 179.105 177.584 0.026 0.000 1.170 241 A CA 2.766 54.810 52.037 0.012 0.000 0.656 241 A CB -0.295 18.708 19.000 0.005 0.000 0.821 241 A HN 0.313 8.322 8.150 -0.005 0.139 0.449 242 V N -2.230 117.699 119.914 0.025 0.000 2.951 242 V HA -0.156 3.999 4.120 0.058 0.000 0.255 242 V C 1.362 177.518 176.094 0.103 0.000 1.088 242 V CA 1.854 64.184 62.300 0.050 0.000 1.109 242 V CB -0.465 31.371 31.823 0.021 0.000 0.724 242 V HN -0.283 7.808 8.190 0.007 0.102 0.471 243 L N 2.038 123.310 121.223 0.081 0.000 1.970 243 L HA -0.471 4.015 4.340 0.243 0.000 0.212 243 L C 1.113 178.076 176.870 0.154 0.000 1.071 243 L CA 4.101 59.028 54.840 0.145 0.000 0.751 243 L CB -0.611 41.495 42.059 0.078 0.000 0.889 243 L HN 0.630 8.653 8.230 0.038 0.229 0.432 244 A N -4.779 118.096 122.820 0.090 0.000 2.054 244 A HA -0.307 4.052 4.320 0.065 0.000 0.223 244 A C 1.037 178.665 177.584 0.074 0.000 1.169 244 A CA 2.729 54.807 52.037 0.069 0.000 0.655 244 A CB -0.612 18.416 19.000 0.046 0.000 0.812 244 A HN -0.191 8.000 8.150 0.069 0.000 0.462 245 V N -4.050 115.923 119.914 0.098 0.000 2.484 245 V HA -0.164 3.991 4.120 0.059 0.000 0.236 245 V C 1.499 177.661 176.094 0.113 0.000 1.062 245 V CA 2.008 64.362 62.300 0.091 0.000 1.081 245 V CB 0.496 32.373 31.823 0.090 0.000 0.751 245 V HN -0.801 7.288 8.190 0.112 0.168 0.484 246 F N 2.488 122.454 119.950 0.026 0.000 2.380 246 F HA -0.456 4.100 4.527 0.048 0.000 0.299 246 F C 0.904 176.750 175.800 0.075 0.000 1.064 246 F CA 3.156 61.174 58.000 0.031 0.000 1.432 246 F CB -0.049 38.941 39.000 -0.015 0.000 1.089 246 F HN 0.701 9.071 8.300 0.292 0.105 0.562 247 E N 0.033 120.214 120.200 -0.032 0.000 2.158 247 E HA -0.300 3.946 4.350 -0.174 0.000 0.191 247 E C 1.372 177.984 176.600 0.020 0.000 0.982 247 E CA 1.854 58.237 56.400 -0.028 0.000 0.823 247 E CB -0.424 29.324 29.700 0.079 0.000 0.766 247 E HN 0.207 8.541 8.360 0.118 0.097 0.468 248 E N -1.851 118.333 120.200 -0.027 0.000 2.447 248 E HA -0.114 4.200 4.350 -0.060 0.000 0.195 248 E C 1.627 178.172 176.600 -0.090 0.000 1.028 248 E CA 1.291 57.661 56.400 -0.050 0.000 0.876 248 E CB 0.246 29.932 29.700 -0.023 0.000 0.885 248 E HN 0.222 8.451 8.360 -0.014 0.123 0.500 249 I N 1.158 121.661 120.570 -0.111 0.000 2.272 249 I HA -0.375 3.752 4.170 -0.072 0.000 0.235 249 I C 1.879 177.900 176.117 -0.160 0.000 1.071 249 I CA 3.668 64.903 61.300 -0.110 0.000 1.374 249 I CB 0.275 38.235 38.000 -0.066 0.000 1.121 249 I HN -0.618 7.361 8.210 -0.129 0.155 0.420 250 H N 1.014 119.812 119.070 -0.453 0.000 2.518 250 H HA -0.292 4.142 4.556 -0.202 0.000 0.294 250 H C 0.913 176.104 175.328 -0.227 0.000 1.083 250 H CA 2.848 58.682 56.048 -0.356 0.000 1.264 250 H CB -0.537 28.879 29.762 -0.577 0.000 1.370 250 H HN -0.460 7.573 8.280 -0.412 0.000 0.560 251 K N -2.772 117.171 120.400 -0.762 0.000 2.305 251 K HA -0.121 3.711 4.320 -0.813 0.000 0.199 251 K C 0.667 177.086 176.600 -0.302 0.000 1.047 251 K CA 1.374 57.279 56.287 -0.637 0.000 0.976 251 K CB 0.145 32.393 32.500 -0.420 0.000 0.765 251 K HN -0.092 7.894 8.250 -0.442 -0.001 0.474 252 K N -2.079 118.194 120.400 -0.211 0.000 2.242 252 K HA -0.036 4.215 4.320 -0.115 0.000 0.200 252 K C 0.401 176.941 176.600 -0.100 0.000 1.050 252 K CA 0.270 56.482 56.287 -0.124 0.000 0.981 252 K CB 0.739 33.188 32.500 -0.085 0.000 0.795 252 K HN -0.059 7.882 8.250 -0.217 0.179 0.477 253 K N 0.000 120.339 120.400 -0.102 0.000 2.780 253 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 253 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 253 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 253 K HN 0.000 8.172 8.250 -0.129 0.000 0.543