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 2ytb_1_A DATA FIRST_RESID 185 DATA SEQUENCE GSSGSSGGEK PYRCDQCGKA FSQKGSLIVH IRVHTGSGPS SG 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 185 G HA2 0.000 nan 3.960 nan 0.000 0.244 185 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 185 G C 0.000 174.898 174.900 -0.004 0.000 0.946 185 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 186 S N 0.316 116.013 115.700 -0.005 0.000 2.446 186 S HA 0.486 4.953 4.470 -0.005 0.000 0.230 186 S C -0.329 174.267 174.600 -0.007 0.000 1.051 186 S CA -0.311 57.886 58.200 -0.005 0.000 1.113 186 S CB 0.893 64.090 63.200 -0.005 0.000 1.184 186 S HN 0.085 8.392 8.310 -0.006 0.000 0.435 187 S N 3.683 119.379 115.700 -0.007 0.000 2.611 187 S HA -0.021 4.443 4.470 -0.010 0.000 0.252 187 S C -0.823 173.771 174.600 -0.010 0.000 1.369 187 S CA 0.983 59.178 58.200 -0.008 0.000 0.975 187 S CB 0.475 63.671 63.200 -0.007 0.000 0.937 187 S HN 0.070 8.377 8.310 -0.005 0.000 0.584 188 G N 0.971 109.764 108.800 -0.012 0.000 2.587 188 G HA2 -0.152 3.799 3.960 -0.015 0.000 0.245 188 G HA3 -0.152 3.802 3.960 -0.010 0.000 0.245 188 G C -0.918 173.974 174.900 -0.014 0.000 0.959 188 G CA 0.115 45.207 45.100 -0.013 0.000 1.268 188 G HN 0.110 8.392 8.290 -0.013 0.000 0.448 189 S N 1.806 117.496 115.700 -0.018 0.000 2.680 189 S HA -0.022 4.439 4.470 -0.015 0.000 0.153 189 S C -0.347 174.239 174.600 -0.023 0.000 1.224 189 S CA -0.377 57.813 58.200 -0.018 0.000 1.197 189 S CB 0.677 63.868 63.200 -0.016 0.000 1.634 189 S HN -0.230 8.068 8.310 -0.021 0.000 0.422 190 S N 2.686 118.372 115.700 -0.023 0.000 2.558 190 S HA -0.017 4.431 4.470 -0.037 0.000 0.293 190 S C 0.266 174.851 174.600 -0.025 0.000 1.292 190 S CA 0.212 58.395 58.200 -0.028 0.000 1.063 190 S CB 0.519 63.704 63.200 -0.025 0.000 0.831 190 S HN -0.199 8.099 8.310 -0.020 0.000 0.499 191 G N 1.469 110.251 108.800 -0.029 0.000 2.618 191 G HA2 0.044 3.995 3.960 -0.016 0.000 0.280 191 G HA3 0.044 3.991 3.960 -0.022 0.000 0.280 191 G C -0.893 173.995 174.900 -0.021 0.000 1.458 191 G CA 0.378 45.465 45.100 -0.022 0.000 1.224 191 G HN 0.181 8.448 8.290 -0.039 0.000 0.576 192 G N 3.875 112.669 108.800 -0.010 0.000 3.180 192 G HA2 -0.248 3.716 3.960 0.005 0.000 0.197 192 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.197 192 G C -0.813 174.091 174.900 0.007 0.000 1.149 192 G CA -0.266 44.834 45.100 0.000 0.000 0.847 192 G HN -0.092 8.193 8.290 -0.009 0.000 0.469 193 E N 0.553 120.752 120.200 -0.002 0.000 2.252 193 E HA -0.242 4.104 4.350 -0.007 0.000 0.218 193 E C -1.206 175.400 176.600 0.009 0.000 1.253 193 E CA 0.586 56.986 56.400 -0.001 0.000 0.705 193 E CB -0.870 28.828 29.700 -0.004 0.000 1.172 193 E HN 0.220 8.574 8.360 -0.010 0.000 0.369 194 K N 0.007 120.424 120.400 0.029 0.000 2.087 194 K HA 0.249 4.597 4.320 0.047 0.000 0.255 194 K C -0.968 175.634 176.600 0.005 0.000 0.988 194 K CA -2.243 54.081 56.287 0.062 0.000 0.915 194 K CB 0.162 32.767 32.500 0.175 0.000 1.043 194 K HN -0.078 8.186 8.250 0.024 0.000 0.457 195 P HA -0.010 4.318 4.420 -0.154 0.000 0.221 195 P C -0.475 176.671 177.300 -0.258 0.000 1.150 195 P CA 1.102 64.043 63.100 -0.264 0.000 0.800 195 P CB 0.594 32.011 31.700 -0.471 0.000 0.787 196 Y N -0.515 119.840 120.300 0.091 0.000 2.585 196 Y HA -0.014 4.608 4.550 0.121 0.000 0.354 196 Y C -1.471 174.557 175.900 0.212 0.000 1.024 196 Y CA -0.758 57.436 58.100 0.158 0.000 1.321 196 Y CB -0.836 37.748 38.460 0.207 0.000 1.151 196 Y HN -0.522 7.711 8.280 -0.025 0.032 0.525 197 R N 5.058 125.712 120.500 0.256 0.000 2.500 197 R HA 0.430 5.049 4.340 0.183 -0.169 0.299 197 R C -1.534 174.877 176.300 0.185 0.000 1.038 197 R CA -1.376 54.831 56.100 0.180 0.000 0.903 197 R CB 2.402 32.742 30.300 0.067 0.000 1.177 197 R HN -0.149 8.234 8.270 0.188 0.000 0.455 198 C N 7.893 127.349 119.300 0.260 0.000 2.648 198 C HA 0.082 4.665 4.460 0.204 0.000 0.415 198 C C 0.903 175.959 174.990 0.109 0.000 1.366 198 C CA -0.030 59.124 59.018 0.227 0.000 1.756 198 C CB 1.420 29.379 27.740 0.364 0.000 2.549 198 C HN 0.418 8.848 8.230 0.333 0.000 0.597 199 D N 4.803 125.235 120.400 0.054 0.000 2.350 199 D HA -0.122 4.531 4.640 0.021 0.000 0.213 199 D C 0.670 176.950 176.300 -0.033 0.000 1.031 199 D CA 1.691 55.698 54.000 0.011 0.000 0.861 199 D CB -0.266 40.535 40.800 0.003 0.000 0.926 199 D HN 0.412 8.815 8.370 0.054 0.000 0.520 200 Q N -0.769 118.964 119.800 -0.111 0.000 2.137 200 Q HA -0.066 4.157 4.340 -0.196 0.000 0.198 200 Q C 0.566 176.512 176.000 -0.091 0.000 0.960 200 Q CA 2.213 57.841 55.803 -0.291 0.000 0.847 200 Q CB 0.421 28.553 28.738 -1.010 0.000 0.915 200 Q HN 0.169 8.338 8.270 -0.079 0.053 0.448 201 C N -7.314 112.041 119.300 0.092 0.000 3.095 201 C HA 0.573 5.140 4.460 0.178 0.000 0.472 201 C C 0.299 175.352 174.990 0.104 0.000 1.348 201 C CA -0.732 58.408 59.018 0.204 0.000 2.206 201 C CB 2.836 30.824 27.740 0.413 0.000 3.088 201 C HN 0.103 8.400 8.230 0.111 0.000 0.599 202 G N 2.099 110.945 108.800 0.077 0.000 2.392 202 G HA2 -0.315 3.773 3.960 0.022 0.000 0.215 202 G HA3 -0.315 3.656 3.960 0.018 0.000 0.215 202 G C -1.320 173.563 174.900 -0.028 0.000 1.097 202 G CA 0.039 45.153 45.100 0.024 0.000 0.840 202 G HN -0.226 8.128 8.290 0.106 0.000 0.492 203 K N -1.224 119.137 120.400 -0.064 0.000 2.393 203 K HA 0.449 4.634 4.320 -0.225 0.000 0.241 203 K C -1.800 174.593 176.600 -0.345 0.000 1.055 203 K CA -1.996 54.133 56.287 -0.263 0.000 0.951 203 K CB 3.189 35.422 32.500 -0.444 0.000 1.285 203 K HN -0.188 8.068 8.250 0.010 0.000 0.500 204 A N -1.887 120.546 122.820 -0.646 0.000 2.486 204 A HA 0.689 5.074 4.320 -0.204 -0.186 0.300 204 A C -1.464 175.654 177.584 -0.776 0.000 1.048 204 A CA -0.994 50.764 52.037 -0.465 0.000 0.696 204 A CB 2.723 21.604 19.000 -0.198 0.000 1.278 204 A HN -0.039 7.650 8.150 -0.770 0.000 0.405 205 F N 0.108 120.095 119.950 0.062 0.000 2.588 205 F HA 0.366 4.889 4.527 -0.007 0.000 0.314 205 F C 0.084 175.941 175.800 0.095 0.000 1.069 205 F CA -1.123 56.892 58.000 0.026 0.000 0.931 205 F CB 3.967 42.941 39.000 -0.044 0.000 1.260 205 F HN 0.754 9.102 8.300 0.252 0.103 0.465 206 S N -0.434 115.377 115.700 0.184 0.000 2.458 206 S HA -0.147 4.466 4.470 0.240 0.000 0.223 206 S C -0.012 174.588 174.600 -0.001 0.000 1.019 206 S CA 1.385 59.674 58.200 0.148 0.000 0.937 206 S CB 0.438 63.685 63.200 0.078 0.000 0.788 206 S HN 0.254 8.660 8.310 0.160 0.000 0.511 207 Q N -0.416 119.198 119.800 -0.310 0.000 2.416 207 Q HA 0.165 4.094 4.340 -0.685 0.000 0.279 207 Q C -0.288 174.980 176.000 -1.220 0.000 1.101 207 Q CA -1.193 54.206 55.803 -0.673 0.000 0.830 207 Q CB 2.126 30.698 28.738 -0.276 0.000 1.402 207 Q HN -0.445 7.736 8.270 -0.148 0.000 0.445 208 K N 1.425 121.159 120.400 -1.110 0.000 2.021 208 K HA -0.160 3.736 4.320 -0.707 0.000 0.205 208 K C 1.853 178.256 176.600 -0.329 0.000 1.047 208 K CA 2.774 58.695 56.287 -0.611 0.000 0.943 208 K CB -0.190 32.270 32.500 -0.066 0.000 0.725 208 K HN 0.479 8.288 8.250 -0.736 0.000 0.439 209 G N -1.749 106.911 108.800 -0.233 0.000 2.513 209 G HA2 -0.324 3.561 3.960 -0.124 0.000 0.219 209 G HA3 -0.324 3.560 3.960 -0.126 0.000 0.219 209 G C 1.363 176.146 174.900 -0.196 0.000 1.160 209 G CA 2.173 47.176 45.100 -0.162 0.000 0.767 209 G HN 0.605 8.764 8.290 -0.220 0.000 0.571 210 S N 0.730 116.293 115.700 -0.228 0.000 2.387 210 S HA -0.372 4.022 4.470 -0.126 0.000 0.230 210 S C 1.180 175.527 174.600 -0.421 0.000 1.035 210 S CA 2.636 60.710 58.200 -0.210 0.000 1.014 210 S CB -0.410 62.727 63.200 -0.104 0.000 0.836 210 S HN -0.084 8.080 8.310 -0.239 0.003 0.466 211 L N 0.231 121.049 121.223 -0.675 0.000 2.156 211 L HA -0.115 3.166 4.340 -1.765 0.000 0.208 211 L C 1.007 177.658 176.870 -0.366 0.000 1.095 211 L CA 2.030 56.287 54.840 -0.972 0.000 0.770 211 L CB -0.007 41.584 42.059 -0.780 0.000 0.914 211 L HN -0.462 7.324 8.230 -0.546 0.117 0.439 212 I N -2.490 117.944 120.570 -0.227 0.000 2.361 212 I HA -0.423 3.698 4.170 -0.081 0.000 0.251 212 I C 1.616 177.681 176.117 -0.087 0.000 1.133 212 I CA 3.349 64.582 61.300 -0.113 0.000 1.413 212 I CB -0.463 37.485 38.000 -0.086 0.000 1.073 212 I HN -0.733 7.194 8.210 -0.250 0.133 0.424 213 V N -4.219 115.638 119.914 -0.096 0.000 3.217 213 V HA -0.327 3.764 4.120 -0.049 0.000 0.264 213 V C 0.457 176.540 176.094 -0.018 0.000 1.135 213 V CA 1.690 63.959 62.300 -0.052 0.000 1.142 213 V CB -1.050 30.750 31.823 -0.039 0.000 0.754 213 V HN -0.497 7.589 8.190 -0.139 0.020 0.484 214 H N 0.460 119.453 119.070 -0.128 0.000 2.486 214 H HA 0.029 4.567 4.556 -0.031 0.000 0.287 214 H C 2.133 177.441 175.328 -0.033 0.000 1.010 214 H CA 2.697 58.708 56.048 -0.062 0.000 1.324 214 H CB 1.101 30.841 29.762 -0.038 0.000 1.446 214 H HN -0.484 7.570 8.280 -0.037 0.203 0.537 215 I N 0.643 121.116 120.570 -0.161 0.000 2.530 215 I HA -0.506 3.606 4.170 -0.096 0.000 0.257 215 I C 1.113 177.135 176.117 -0.158 0.000 1.179 215 I CA 3.811 65.037 61.300 -0.124 0.000 1.440 215 I CB -0.691 37.305 38.000 -0.007 0.000 1.087 215 I HN -0.300 7.886 8.210 -0.040 0.000 0.440 216 R N -2.619 117.787 120.500 -0.156 0.000 2.159 216 R HA -0.287 4.117 4.340 -0.081 -0.113 0.237 216 R C 1.968 178.170 176.300 -0.164 0.000 1.131 216 R CA 2.684 58.712 56.100 -0.120 0.000 0.982 216 R CB -0.455 29.792 30.300 -0.089 0.000 0.868 216 R HN -0.071 8.064 8.270 -0.140 0.050 0.453 217 V N -6.969 112.762 119.914 -0.306 0.000 2.788 217 V HA -0.094 3.895 4.120 -0.217 0.000 0.251 217 V C 0.421 176.297 176.094 -0.365 0.000 1.068 217 V CA 2.430 64.516 62.300 -0.357 0.000 1.090 217 V CB 0.334 31.863 31.823 -0.490 0.000 0.710 217 V HN -0.044 7.751 8.190 -0.407 0.151 0.467 218 H N -0.967 118.000 119.070 -0.171 0.000 2.300 218 H HA 0.129 4.644 4.556 -0.067 0.000 0.322 218 H C 0.717 176.007 175.328 -0.063 0.000 1.088 218 H CA 1.258 57.248 56.048 -0.098 0.000 1.532 218 H CB 1.410 31.117 29.762 -0.092 0.000 1.488 218 H HN -0.291 7.628 8.280 -0.340 0.157 0.607 219 T N 1.164 115.769 114.554 0.085 0.000 2.925 219 T HA 0.089 4.458 4.350 0.031 0.000 0.285 219 T C -0.494 174.205 174.700 -0.001 0.000 1.021 219 T CA -1.126 60.993 62.100 0.033 0.000 1.042 219 T CB 1.324 70.210 68.868 0.030 0.000 1.037 219 T HN -0.413 7.889 8.240 0.105 0.000 0.481 220 G N 1.885 110.683 108.800 -0.004 0.000 2.239 220 G HA2 -0.208 3.741 3.960 -0.020 0.000 0.278 220 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.278 220 G C -1.013 173.877 174.900 -0.016 0.000 1.071 220 G CA 0.837 45.929 45.100 -0.013 0.000 1.198 220 G HN 0.105 8.396 8.290 0.002 0.000 0.410 221 S N 4.731 120.416 115.700 -0.026 0.000 2.519 221 S HA 0.129 4.587 4.470 -0.020 0.000 0.309 221 S C -0.011 174.573 174.600 -0.027 0.000 1.100 221 S CA -0.755 57.429 58.200 -0.027 0.000 1.059 221 S CB 2.256 65.434 63.200 -0.036 0.000 1.008 221 S HN -0.513 7.777 8.310 -0.033 0.000 0.478 222 G N 5.209 113.996 108.800 -0.022 0.000 2.726 222 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.261 222 G HA3 -0.314 3.632 3.960 -0.022 0.000 0.261 222 G C -2.929 171.960 174.900 -0.019 0.000 1.352 222 G CA -0.804 44.284 45.100 -0.020 0.000 0.906 222 G HN 0.003 8.282 8.290 -0.019 0.000 0.566 223 P HA 0.075 4.487 4.420 -0.014 0.000 0.271 223 P C -1.334 175.956 177.300 -0.017 0.000 1.218 223 P CA -0.123 62.968 63.100 -0.015 0.000 0.780 223 P CB 0.571 32.264 31.700 -0.013 0.000 0.901 224 S N -0.766 114.924 115.700 -0.016 0.000 2.968 224 S HA 0.104 4.563 4.470 -0.018 0.000 0.243 224 S C -0.559 174.032 174.600 -0.015 0.000 0.799 224 S CA -0.437 57.752 58.200 -0.018 0.000 1.101 224 S CB 0.345 63.532 63.200 -0.023 0.000 1.313 224 S HN 0.103 8.404 8.310 -0.014 0.000 0.521 225 S N 1.435 117.128 115.700 -0.012 0.000 3.323 225 S HA -0.227 4.238 4.470 -0.009 0.000 0.637 225 S C 1.040 175.634 174.600 -0.009 0.000 2.667 225 S CA 0.416 58.611 58.200 -0.010 0.000 2.852 225 S CB 0.108 63.302 63.200 -0.009 0.000 0.331 225 S HN -0.185 8.118 8.310 -0.012 0.000 1.796 226 G N 0.000 108.795 108.800 -0.008 0.000 5.446 226 G HA2 0.000 nan 3.960 nan 0.000 0.244 226 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 226 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 226 G HN 0.000 8.286 8.290 -0.007 0.000 0.925