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 2jtt_1_D DATA FIRST_RESID 189 DATA SEQUENCE SEGLMNVLKK IYEDGDDDMK RTINKAWVES R 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 189 S HA 0.000 4.472 4.470 0.003 0.000 0.327 189 S C 0.000 174.602 174.600 0.004 0.000 1.055 189 S CA 0.000 58.202 58.200 0.003 0.000 1.107 189 S CB 0.000 63.202 63.200 0.003 0.000 0.593 190 E N 2.191 122.394 120.200 0.004 0.000 2.404 190 E HA 0.027 4.380 4.350 0.005 0.000 0.261 190 E C 0.391 176.995 176.600 0.006 0.000 1.074 190 E CA -0.116 56.287 56.400 0.005 0.000 0.917 190 E CB 0.631 30.333 29.700 0.005 0.000 0.965 190 E HN 0.366 8.728 8.360 0.004 0.000 0.433 191 G N 2.844 111.648 108.800 0.007 0.000 3.392 191 G HA2 -0.026 3.939 3.960 0.009 0.000 0.247 191 G HA3 -0.026 3.940 3.960 0.009 0.000 0.247 191 G C -0.363 174.544 174.900 0.011 0.000 1.161 191 G CA -0.338 44.767 45.100 0.009 0.000 1.739 191 G HN 0.461 8.755 8.290 0.007 0.000 0.619 192 L N 2.741 123.970 121.223 0.009 0.000 1.951 192 L HA -0.324 4.023 4.340 0.010 0.000 0.222 192 L C 1.221 178.100 176.870 0.014 0.000 1.078 192 L CA 3.374 58.220 54.840 0.010 0.000 0.778 192 L CB 0.183 42.246 42.059 0.007 0.000 0.893 192 L HN -0.398 7.735 8.230 0.007 0.102 0.436 193 M N -3.831 115.776 119.600 0.012 0.000 2.260 193 M HA -0.393 4.096 4.480 0.016 0.000 0.261 193 M C 1.691 178.008 176.300 0.030 0.000 1.066 193 M CA 2.821 58.131 55.300 0.016 0.000 1.082 193 M CB -1.417 31.187 32.600 0.007 0.000 1.388 193 M HN -0.024 8.271 8.290 0.009 0.000 0.419 194 N N -1.247 117.469 118.700 0.026 0.000 2.457 194 N HA -0.136 4.627 4.740 0.039 0.000 0.180 194 N C 1.251 176.780 175.510 0.031 0.000 1.050 194 N CA 2.473 55.541 53.050 0.030 0.000 0.906 194 N CB 0.239 38.739 38.487 0.022 0.000 0.968 194 N HN -0.570 7.795 8.380 0.020 0.027 0.445 195 V N -1.204 118.726 119.914 0.027 0.000 2.795 195 V HA -0.113 4.020 4.120 0.023 0.000 0.243 195 V C 1.564 177.678 176.094 0.034 0.000 1.069 195 V CA 2.896 65.212 62.300 0.025 0.000 1.089 195 V CB 0.603 32.436 31.823 0.018 0.000 0.756 195 V HN -0.067 7.972 8.190 0.025 0.166 0.471 196 L N 0.077 121.323 121.223 0.038 0.000 2.141 196 L HA -0.337 4.030 4.340 0.045 0.000 0.209 196 L C 1.258 178.182 176.870 0.090 0.000 1.094 196 L CA 3.266 58.135 54.840 0.049 0.000 0.763 196 L CB -0.690 41.389 42.059 0.032 0.000 0.908 196 L HN 0.112 8.360 8.230 0.031 0.000 0.437 197 K N -0.454 120.008 120.400 0.105 0.000 2.103 197 K HA -0.431 4.080 4.320 0.317 0.000 0.207 197 K C 1.621 178.292 176.600 0.117 0.000 1.048 197 K CA 3.536 59.931 56.287 0.180 0.000 0.930 197 K CB -0.329 32.257 32.500 0.143 0.000 0.716 197 K HN 0.110 8.302 8.250 0.076 0.103 0.444 198 K N -3.496 116.939 120.400 0.059 0.000 2.362 198 K HA -0.158 4.161 4.320 -0.001 0.000 0.200 198 K C 1.347 177.958 176.600 0.019 0.000 1.046 198 K CA 1.805 58.105 56.287 0.021 0.000 0.952 198 K CB -0.618 31.891 32.500 0.015 0.000 0.753 198 K HN -0.683 7.484 8.250 0.056 0.118 0.466 199 I N -1.484 119.116 120.570 0.052 0.000 2.927 199 I HA -0.098 4.088 4.170 0.026 0.000 0.268 199 I C 1.332 177.503 176.117 0.090 0.000 1.153 199 I CA -0.042 61.290 61.300 0.053 0.000 1.459 199 I CB -0.237 37.794 38.000 0.052 0.000 1.149 199 I HN -0.362 7.717 8.210 0.075 0.175 0.443 200 Y N 2.064 122.360 120.300 -0.007 0.000 2.114 200 Y HA -0.525 4.019 4.550 -0.011 0.000 0.282 200 Y C 1.088 176.981 175.900 -0.010 0.000 1.165 200 Y CA 2.941 61.035 58.100 -0.009 0.000 1.148 200 Y CB -0.210 38.245 38.460 -0.007 0.000 0.972 200 Y HN -0.364 8.057 8.280 0.235 0.000 0.504 201 E N -4.074 115.941 120.200 -0.308 0.000 2.511 201 E HA -0.104 3.903 4.350 -0.572 0.000 0.196 201 E C -0.235 176.259 176.600 -0.177 0.000 1.066 201 E CA 1.067 57.239 56.400 -0.381 0.000 0.871 201 E CB 0.207 29.718 29.700 -0.315 0.000 0.863 201 E HN -0.375 7.918 8.360 -0.111 0.000 0.520 202 D N -0.908 119.437 120.400 -0.093 0.000 2.423 202 D HA 0.078 4.682 4.640 -0.059 0.000 0.212 202 D C 0.737 177.017 176.300 -0.033 0.000 1.060 202 D CA -0.158 53.811 54.000 -0.051 0.000 0.872 202 D CB 1.300 42.085 40.800 -0.025 0.000 1.012 202 D HN -0.506 7.605 8.370 -0.065 0.220 0.503 203 G N 0.220 109.010 108.800 -0.016 0.000 2.554 203 G HA2 -0.146 3.818 3.960 0.006 0.000 0.238 203 G HA3 -0.146 3.834 3.960 0.033 0.000 0.238 203 G C -0.621 174.273 174.900 -0.010 0.000 1.259 203 G CA -0.002 45.101 45.100 0.005 0.000 0.843 203 G HN -0.545 7.740 8.290 -0.009 0.000 0.582 204 D N 0.517 120.914 120.400 -0.004 0.000 2.349 204 D HA -0.107 4.522 4.640 -0.019 0.000 0.224 204 D C 0.145 176.438 176.300 -0.011 0.000 1.029 204 D CA 0.728 54.722 54.000 -0.011 0.000 0.879 204 D CB 0.388 41.183 40.800 -0.009 0.000 0.906 204 D HN 0.181 8.552 8.370 0.002 0.000 0.528 205 D N -4.855 115.545 120.400 -0.001 0.000 3.006 205 D HA -0.383 4.272 4.640 0.025 0.000 0.205 205 D C -0.450 175.844 176.300 -0.010 0.000 1.075 205 D CA 1.716 55.717 54.000 0.003 0.000 1.000 205 D CB -0.602 40.193 40.800 -0.007 0.000 1.097 205 D HN 0.398 8.695 8.370 0.010 0.078 0.426 206 D N -1.101 119.292 120.400 -0.012 0.000 2.264 206 D HA -0.179 4.445 4.640 -0.027 0.000 0.208 206 D C 1.844 178.126 176.300 -0.031 0.000 0.966 206 D CA 1.851 55.839 54.000 -0.021 0.000 0.864 206 D CB -0.434 40.357 40.800 -0.016 0.000 0.933 206 D HN 0.232 8.543 8.370 -0.006 0.056 0.499 207 M N 0.182 119.769 119.600 -0.022 0.000 2.226 207 M HA -0.352 4.108 4.480 -0.034 0.000 0.257 207 M C 0.849 177.103 176.300 -0.077 0.000 1.070 207 M CA 3.245 58.525 55.300 -0.034 0.000 1.087 207 M CB -0.297 32.300 32.600 -0.006 0.000 1.278 207 M HN -0.177 8.083 8.290 -0.006 0.026 0.426 208 K N -3.009 117.345 120.400 -0.077 0.000 2.211 208 K HA -0.306 3.895 4.320 -0.198 0.000 0.203 208 K C 2.484 178.989 176.600 -0.158 0.000 1.050 208 K CA 2.782 58.987 56.287 -0.136 0.000 0.945 208 K CB -0.957 31.487 32.500 -0.094 0.000 0.732 208 K HN -0.235 7.992 8.250 -0.038 0.000 0.451 209 R N -0.129 120.310 120.500 -0.103 0.000 2.066 209 R HA -0.214 4.068 4.340 -0.096 0.000 0.232 209 R C 2.616 178.854 176.300 -0.102 0.000 1.131 209 R CA 3.350 59.396 56.100 -0.090 0.000 0.955 209 R CB -0.211 30.057 30.300 -0.054 0.000 0.851 209 R HN -0.666 7.441 8.270 -0.074 0.119 0.432 210 T N 2.592 117.092 114.554 -0.089 0.000 2.821 210 T HA -0.269 4.050 4.350 -0.052 0.000 0.267 210 T C 1.733 176.364 174.700 -0.115 0.000 1.046 210 T CA 5.012 67.067 62.100 -0.074 0.000 1.139 210 T CB -0.258 68.582 68.868 -0.046 0.000 0.871 210 T HN 0.122 8.316 8.240 -0.077 0.000 0.454 211 I N 1.988 122.435 120.570 -0.204 0.000 2.127 211 I HA -0.640 3.372 4.170 -0.262 0.000 0.241 211 I C 1.520 177.278 176.117 -0.597 0.000 1.075 211 I CA 4.670 65.725 61.300 -0.407 0.000 1.334 211 I CB -0.400 37.290 38.000 -0.516 0.000 1.040 211 I HN 0.188 8.290 8.210 -0.181 0.000 0.405 212 N N -1.006 117.408 118.700 -0.477 0.000 2.223 212 N HA -0.312 4.187 4.740 -0.401 0.000 0.185 212 N C 2.349 177.813 175.510 -0.076 0.000 1.016 212 N CA 3.327 56.193 53.050 -0.307 0.000 0.863 212 N CB -0.100 38.258 38.487 -0.216 0.000 0.983 212 N HN -0.421 7.724 8.380 -0.391 0.000 0.429 213 K N 0.296 120.660 120.400 -0.061 0.000 1.985 213 K HA -0.305 4.025 4.320 0.018 0.000 0.210 213 K C 1.887 178.522 176.600 0.058 0.000 1.047 213 K CA 3.174 59.463 56.287 0.003 0.000 0.932 213 K CB -0.093 32.402 32.500 -0.008 0.000 0.716 213 K HN -0.136 8.053 8.250 -0.102 0.000 0.439 214 A N -1.514 121.346 122.820 0.066 0.000 2.024 214 A HA -0.177 4.312 4.320 0.108 -0.104 0.220 214 A C 2.470 180.226 177.584 0.287 0.000 1.164 214 A CA 2.726 54.851 52.037 0.147 0.000 0.643 214 A CB -0.802 18.284 19.000 0.143 0.000 0.806 214 A HN 0.118 8.273 8.150 0.008 0.000 0.451 215 W N -5.160 116.140 121.300 0.001 0.000 2.678 215 W HA -0.070 4.590 4.660 -0.000 0.000 0.256 215 W C 1.311 177.830 176.519 0.001 0.000 1.280 215 W CA 1.126 58.471 57.345 0.001 0.000 1.345 215 W CB -0.677 28.784 29.460 0.001 0.000 1.118 215 W HN 0.004 8.354 8.180 0.313 0.018 0.629 216 V N -0.199 119.839 119.914 0.207 0.000 3.048 216 V HA -0.194 3.993 4.120 0.112 0.000 0.241 216 V C 1.569 177.710 176.094 0.078 0.000 1.129 216 V CA 2.832 65.204 62.300 0.119 0.000 1.128 216 V CB 0.823 32.702 31.823 0.093 0.000 0.849 216 V HN -0.218 7.928 8.190 0.197 0.162 0.475 217 E N 0.288 120.533 120.200 0.075 0.000 2.427 217 E HA -0.151 4.224 4.350 0.041 0.000 0.196 217 E C 0.884 177.510 176.600 0.043 0.000 1.028 217 E CA 2.353 58.783 56.400 0.051 0.000 0.864 217 E CB -0.345 29.381 29.700 0.045 0.000 0.813 217 E HN 0.103 8.518 8.360 0.092 0.000 0.514 218 S N -2.156 113.573 115.700 0.048 0.000 2.603 218 S HA -0.069 4.418 4.470 0.028 0.000 0.220 218 S C 0.214 174.826 174.600 0.020 0.000 0.967 218 S CA 0.845 59.064 58.200 0.032 0.000 0.920 218 S CB 0.361 63.581 63.200 0.032 0.000 0.773 218 S HN 0.090 8.398 8.310 0.066 0.041 0.529 219 R N 0.000 120.513 120.500 0.021 0.000 2.786 219 R HA 0.000 4.345 4.340 0.009 0.000 0.208 219 R CA 0.000 56.108 56.100 0.014 0.000 0.921 219 R CB 0.000 30.307 30.300 0.012 0.000 0.687 219 R HN 0.000 8.207 8.270 0.030 0.081 0.535