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 2vnf_1_A DATA FIRST_RESID 195 DATA SEQUENCE EPTYCLCHQV SYGEMIGCDN PDCSIEWFHF ACVGLTTKPR GKWFCPRCSQ 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 195 E HA 0.000 nan 4.350 nan 0.000 0.291 195 E C 0.000 176.575 176.600 -0.041 0.000 1.382 195 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 195 E CB 0.000 29.712 29.700 0.019 0.000 0.812 196 P HA 0.219 nan 4.420 nan 0.000 0.269 196 P C -0.407 176.673 177.300 -0.366 0.000 1.215 196 P CA -0.142 62.812 63.100 -0.242 0.000 0.780 196 P CB 0.506 32.027 31.700 -0.299 0.000 0.898 197 T N -1.284 113.001 114.554 -0.448 0.000 2.950 197 T HA 0.716 5.066 4.350 0.001 0.000 0.288 197 T C -0.763 173.554 174.700 -0.639 0.000 1.035 197 T CA -0.633 61.253 62.100 -0.357 0.000 1.028 197 T CB 0.920 69.747 68.868 -0.067 0.000 1.109 197 T HN 0.325 nan 8.240 nan 0.000 0.514 198 Y N -1.296 118.980 120.300 -0.040 0.000 2.677 198 Y HA 0.585 5.133 4.550 -0.003 0.000 0.334 198 Y C 0.536 176.271 175.900 -0.274 0.000 1.154 198 Y CA -0.919 57.076 58.100 -0.174 0.000 1.070 198 Y CB 1.589 39.905 38.460 -0.240 0.000 1.294 198 Y HN 1.300 nan 8.280 nan 0.000 0.475 199 C N 0.042 119.169 119.300 -0.289 0.000 0.168 199 C HA -0.249 4.212 4.460 0.001 0.000 0.017 199 C C 1.529 176.344 174.990 -0.293 0.000 0.171 199 C CA -0.412 58.384 59.018 -0.371 0.000 0.499 199 C CB -1.092 26.583 27.740 -0.109 0.000 3.212 199 C HN 0.931 nan 8.230 nan 0.000 1.118 200 L N 1.563 122.780 121.223 -0.011 0.000 2.265 200 L HA -0.126 4.214 4.340 0.001 0.000 0.215 200 L C 2.234 179.025 176.870 -0.132 0.000 1.117 200 L CA 2.177 57.010 54.840 -0.012 0.000 0.782 200 L CB -0.520 41.655 42.059 0.194 0.000 0.914 200 L HN 0.962 nan 8.230 nan 0.000 0.441 201 C N -3.332 115.945 119.300 -0.037 0.000 2.799 201 C HA 0.184 4.645 4.460 0.001 0.000 0.267 201 C C 1.161 176.227 174.990 0.125 0.000 1.257 201 C CA -0.534 58.546 59.018 0.103 0.000 1.702 201 C CB -0.837 27.021 27.740 0.195 0.000 1.934 201 C HN 0.630 nan 8.230 nan 0.000 0.594 202 H N 0.184 119.340 119.070 0.143 0.000 2.862 202 H HA -0.103 4.450 4.556 -0.005 0.000 0.290 202 H C -0.366 175.031 175.328 0.115 0.000 1.211 202 H CA 1.515 57.618 56.048 0.092 0.000 1.140 202 H CB -1.785 28.011 29.762 0.056 0.000 1.341 202 H HN 0.648 nan 8.280 nan 0.000 0.392 203 Q N 0.192 120.146 119.800 0.256 0.000 2.306 203 Q HA 0.516 4.856 4.340 0.001 0.000 0.269 203 Q C 1.176 177.362 176.000 0.311 0.000 1.053 203 Q CA -0.603 55.367 55.803 0.278 0.000 0.879 203 Q CB 1.994 30.927 28.738 0.325 0.000 1.344 203 Q HN 0.179 nan 8.270 nan 0.000 0.464 204 V N -1.022 119.057 119.914 0.275 0.000 3.332 204 V HA 0.117 4.237 4.120 0.001 0.000 0.305 204 V C 0.647 177.007 176.094 0.443 0.000 1.114 204 V CA -0.546 61.924 62.300 0.282 0.000 1.194 204 V CB 0.388 32.328 31.823 0.194 0.000 1.027 204 V HN 0.737 nan 8.190 nan 0.000 0.492 205 S N 3.062 118.981 115.700 0.366 0.000 2.552 205 S HA 0.386 4.856 4.470 0.001 0.000 0.289 205 S C -0.593 174.171 174.600 0.272 0.000 1.304 205 S CA 0.328 58.647 58.200 0.197 0.000 1.063 205 S CB -0.705 62.502 63.200 0.013 0.000 0.848 205 S HN 1.468 nan 8.310 nan 0.000 0.499 206 Y N 1.234 121.656 120.300 0.203 0.000 2.624 206 Y HA 0.632 5.183 4.550 0.001 0.000 0.334 206 Y C 0.228 176.162 175.900 0.058 0.000 1.155 206 Y CA -0.697 57.451 58.100 0.080 0.000 1.046 206 Y CB 0.316 38.794 38.460 0.030 0.000 1.316 206 Y HN 1.066 nan 8.280 nan 0.000 0.457 207 G N 1.498 110.412 108.800 0.190 0.000 2.578 207 G HA2 -0.228 3.732 3.960 0.001 0.000 0.275 207 G HA3 -0.228 3.732 3.960 0.001 0.000 0.275 207 G C -0.643 174.162 174.900 -0.158 0.000 1.271 207 G CA 0.275 45.399 45.100 0.040 0.000 0.941 207 G HN 0.990 nan 8.290 nan 0.000 0.564 208 E N 0.545 120.538 120.200 -0.344 0.000 2.283 208 E HA 0.480 4.830 4.350 0.001 0.000 0.278 208 E C 0.433 176.692 176.600 -0.568 0.000 1.027 208 E CA -0.276 55.736 56.400 -0.648 0.000 0.843 208 E CB 0.755 29.646 29.700 -1.348 0.000 1.062 208 E HN 0.363 nan 8.360 nan 0.000 0.401 209 M N 2.719 122.126 119.600 -0.322 0.000 2.602 209 M HA 0.522 5.003 4.480 0.001 0.000 0.312 209 M C -0.392 176.087 176.300 0.298 0.000 1.181 209 M CA -0.839 54.452 55.300 -0.014 0.000 0.910 209 M CB 1.699 34.227 32.600 -0.120 0.000 1.723 209 M HN 0.516 nan 8.290 nan 0.000 0.459 210 I N 0.403 121.192 120.570 0.366 0.000 2.608 210 I HA 0.736 4.906 4.170 0.001 0.000 0.295 210 I C -0.365 175.748 176.117 -0.005 0.000 1.049 210 I CA -0.377 61.000 61.300 0.128 0.000 1.063 210 I CB 2.150 39.888 38.000 -0.436 0.000 1.248 210 I HN 0.789 nan 8.210 nan 0.000 0.424 211 G N 5.538 114.110 108.800 -0.379 0.000 2.356 211 G HA2 0.393 4.353 3.960 0.001 0.000 0.322 211 G HA3 0.393 4.353 3.960 0.001 0.000 0.322 211 G C -0.938 173.834 174.900 -0.213 0.000 1.125 211 G CA -0.410 44.133 45.100 -0.928 0.000 0.885 211 G HN 0.743 nan 8.290 nan 0.000 0.467 212 C N 2.230 121.513 119.300 -0.028 0.000 2.514 212 C HA 0.305 4.766 4.460 0.001 0.000 0.392 212 C C 0.980 175.844 174.990 -0.211 0.000 1.294 212 C CA -0.621 58.429 59.018 0.053 0.000 1.957 212 C CB 0.087 27.908 27.740 0.136 0.000 2.541 212 C HN 0.765 nan 8.230 nan 0.000 0.569 213 D N 2.689 122.802 120.400 -0.479 0.000 2.328 213 D HA 0.018 4.659 4.640 0.001 0.000 0.226 213 D C 0.194 176.354 176.300 -0.234 0.000 1.066 213 D CA 0.581 54.269 54.000 -0.520 0.000 0.861 213 D CB -0.154 40.183 40.800 -0.771 0.000 0.912 213 D HN 0.663 nan 8.370 nan 0.000 0.521 214 N N 1.509 120.211 118.700 0.003 0.000 2.406 214 N HA 0.069 4.809 4.740 0.001 0.000 0.251 214 N C -1.912 173.639 175.510 0.069 0.000 1.069 214 N CA -1.653 51.523 53.050 0.209 0.000 0.947 214 N CB 1.616 40.256 38.487 0.255 0.000 1.111 214 N HN -0.211 nan 8.380 nan 0.000 0.497 215 P HA -0.010 nan 4.420 nan 0.000 0.225 215 P C -0.275 177.046 177.300 0.035 0.000 1.148 215 P CA 0.969 64.086 63.100 0.029 0.000 0.779 215 P CB 0.356 32.075 31.700 0.032 0.000 0.780 216 D N -1.957 118.470 120.400 0.046 0.000 2.342 216 D HA 0.018 4.658 4.640 0.001 0.000 0.221 216 D C 0.223 176.553 176.300 0.049 0.000 1.101 216 D CA -0.136 53.889 54.000 0.041 0.000 0.837 216 D CB -0.737 40.083 40.800 0.034 0.000 0.938 216 D HN 0.110 nan 8.370 nan 0.000 0.508 217 C N 1.858 121.193 119.300 0.058 0.000 2.657 217 C HA 0.104 4.565 4.460 0.001 0.000 0.420 217 C C 2.238 177.274 174.990 0.077 0.000 1.323 217 C CA 0.135 59.201 59.018 0.080 0.000 1.894 217 C CB -0.063 27.738 27.740 0.102 0.000 2.681 217 C HN 0.382 nan 8.230 nan 0.000 0.613 218 S N 3.631 119.384 115.700 0.088 0.000 2.527 218 S HA 0.065 4.535 4.470 0.001 0.000 0.222 218 S C 1.119 175.758 174.600 0.064 0.000 0.985 218 S CA 0.639 58.883 58.200 0.073 0.000 0.921 218 S CB -0.178 63.066 63.200 0.073 0.000 0.772 218 S HN 0.829 nan 8.310 nan 0.000 0.529 219 I N 0.197 120.805 120.570 0.063 0.000 3.565 219 I HA 0.184 4.354 4.170 0.001 0.000 0.287 219 I C 1.393 177.440 176.117 -0.116 0.000 1.193 219 I CA 0.357 61.620 61.300 -0.063 0.000 1.402 219 I CB 0.065 37.946 38.000 -0.199 0.000 1.284 219 I HN 0.168 nan 8.210 nan 0.000 0.454 220 E N -0.841 119.333 120.200 -0.043 0.000 4.795 220 E HA -0.269 4.081 4.350 0.001 0.000 0.162 220 E C -0.377 175.986 176.600 -0.395 0.000 1.142 220 E CA 1.791 58.110 56.400 -0.135 0.000 2.419 220 E CB -0.949 28.707 29.700 -0.073 0.000 1.740 220 E HN 0.410 nan 8.360 nan 0.000 0.493 221 W N -0.262 120.888 121.300 -0.249 0.000 2.883 221 W HA 0.681 5.344 4.660 0.005 0.000 0.335 221 W C -0.732 175.415 176.519 -0.619 0.000 1.083 221 W CA -0.602 56.575 57.345 -0.281 0.000 1.233 221 W CB 1.102 30.265 29.460 -0.493 0.000 1.412 221 W HN -0.087 nan 8.180 nan 0.000 0.490 222 F N 0.659 120.655 119.950 0.075 0.000 2.578 222 F HA 0.340 4.863 4.527 -0.006 0.000 0.311 222 F C 0.051 175.779 175.800 -0.120 0.000 1.094 222 F CA -1.325 56.658 58.000 -0.028 0.000 0.923 222 F CB 1.441 40.506 39.000 0.109 0.000 1.230 222 F HN 0.208 nan 8.300 nan 0.000 0.450 223 H N 2.536 121.685 119.070 0.131 0.000 2.764 223 H HA 0.122 4.677 4.556 -0.001 0.000 0.341 223 H C 0.859 176.309 175.328 0.204 0.000 1.072 223 H CA 0.179 56.228 56.048 0.001 0.000 1.444 223 H CB 0.653 30.282 29.762 -0.222 0.000 1.458 223 H HN 0.678 nan 8.280 nan 0.000 0.572 224 F N 1.327 121.305 119.950 0.046 0.000 2.087 224 F HA -0.346 4.181 4.527 0.002 0.000 0.299 224 F C 2.511 178.344 175.800 0.055 0.000 1.100 224 F CA 0.777 58.776 58.000 -0.003 0.000 1.226 224 F CB -0.079 38.910 39.000 -0.020 0.000 0.983 224 F HN 0.705 nan 8.300 nan 0.000 0.479 225 A N -1.130 121.871 122.820 0.302 0.000 1.969 225 A HA -0.191 4.129 4.320 0.001 0.000 0.218 225 A C 2.069 179.763 177.584 0.185 0.000 1.169 225 A CA 1.479 53.640 52.037 0.206 0.000 0.635 225 A CB -1.395 17.720 19.000 0.192 0.000 0.810 225 A HN 0.533 nan 8.150 nan 0.000 0.445 226 C N -0.838 118.603 119.300 0.234 0.000 2.419 226 C HA -0.011 4.449 4.460 0.001 0.000 0.281 226 C C 2.018 177.129 174.990 0.202 0.000 1.336 226 C CA 1.170 60.328 59.018 0.234 0.000 1.770 226 C CB -1.198 26.733 27.740 0.318 0.000 1.929 226 C HN 0.635 nan 8.230 nan 0.000 0.509 227 V N -1.820 118.204 119.914 0.183 0.000 3.121 227 V HA 0.604 4.724 4.120 0.001 0.000 0.344 227 V C 1.116 177.266 176.094 0.095 0.000 1.390 227 V CA 0.473 62.861 62.300 0.147 0.000 1.177 227 V CB -0.886 31.061 31.823 0.206 0.000 1.163 227 V HN 0.522 nan 8.190 nan 0.000 0.484 228 G N 0.971 109.819 108.800 0.079 0.000 2.160 228 G HA2 -0.231 3.729 3.960 0.001 0.000 0.251 228 G HA3 -0.231 3.729 3.960 0.001 0.000 0.251 228 G C -0.198 174.703 174.900 0.002 0.000 1.008 228 G CA 0.636 45.766 45.100 0.049 0.000 0.724 228 G HN 0.609 nan 8.290 nan 0.000 0.514 229 L N -0.537 120.657 121.223 -0.049 0.000 2.325 229 L HA 0.642 4.982 4.340 0.001 0.000 0.278 229 L C 1.324 178.174 176.870 -0.033 0.000 1.023 229 L CA -0.489 54.244 54.840 -0.179 0.000 0.811 229 L CB 1.922 43.609 42.059 -0.620 0.000 1.249 229 L HN 0.107 nan 8.230 nan 0.000 0.431 230 T N -1.375 113.173 114.554 -0.010 0.000 2.999 230 T HA 0.083 4.433 4.350 0.001 0.000 0.247 230 T C 0.486 175.295 174.700 0.181 0.000 1.012 230 T CA 0.415 62.589 62.100 0.124 0.000 1.048 230 T CB 0.477 69.390 68.868 0.075 0.000 1.020 230 T HN 0.779 nan 8.240 nan 0.000 0.478 231 T N 0.126 114.696 114.554 0.027 0.000 2.901 231 T HA 0.536 4.886 4.350 0.001 0.000 0.293 231 T C -0.753 173.880 174.700 -0.112 0.000 1.084 231 T CA -1.059 61.089 62.100 0.080 0.000 1.008 231 T CB 2.243 71.139 68.868 0.047 0.000 1.170 231 T HN 0.129 nan 8.240 nan 0.000 0.509 232 K N 1.861 122.268 120.400 0.012 0.000 2.447 232 K HA 0.231 4.551 4.320 0.001 0.000 0.281 232 K C -2.189 174.336 176.600 -0.125 0.000 1.031 232 K CA -0.875 55.359 56.287 -0.090 0.000 1.019 232 K CB -0.394 32.149 32.500 0.072 0.000 0.918 232 K HN 0.365 nan 8.250 nan 0.000 0.476 233 P HA 0.167 nan 4.420 nan 0.000 0.274 233 P C -0.814 176.458 177.300 -0.047 0.000 1.231 233 P CA -0.318 62.721 63.100 -0.102 0.000 0.790 233 P CB 0.711 32.353 31.700 -0.097 0.000 0.951 234 R N 0.883 121.378 120.500 -0.009 0.000 2.457 234 R HA 0.674 5.014 4.340 0.001 0.000 0.284 234 R C 0.806 177.119 176.300 0.020 0.000 1.024 234 R CA 0.079 56.181 56.100 0.004 0.000 1.025 234 R CB -0.463 29.842 30.300 0.008 0.000 1.063 234 R HN 1.016 nan 8.270 nan 0.000 0.493 235 G N 1.034 109.845 108.800 0.018 0.000 2.750 235 G HA2 -0.189 3.771 3.960 0.001 0.000 0.228 235 G HA3 -0.189 3.771 3.960 0.001 0.000 0.228 235 G C -0.386 174.531 174.900 0.028 0.000 1.367 235 G CA -0.075 45.040 45.100 0.025 0.000 0.871 235 G HN 0.889 nan 8.290 nan 0.000 0.560 236 K N -1.048 119.366 120.400 0.023 0.000 2.414 236 K HA 0.289 4.609 4.320 0.001 0.000 0.272 236 K C -0.452 176.148 176.600 0.000 0.000 0.993 236 K CA 0.586 56.849 56.287 -0.040 0.000 0.964 236 K CB 1.007 33.489 32.500 -0.028 0.000 0.925 236 K HN 0.578 nan 8.250 nan 0.000 0.487 237 W N 3.517 124.573 121.300 -0.406 0.000 2.998 237 W HA 0.401 5.070 4.660 0.016 0.000 0.335 237 W C -1.778 174.373 176.519 -0.614 0.000 1.110 237 W CA -0.712 56.436 57.345 -0.328 0.000 1.230 237 W CB 0.901 30.210 29.460 -0.252 0.000 1.405 237 W HN 0.350 nan 8.180 nan 0.000 0.493 238 F N 5.675 125.092 119.950 -0.888 0.000 2.508 238 F HA 0.451 4.976 4.527 -0.004 0.000 0.325 238 F C 1.005 175.775 175.800 -1.717 0.000 1.090 238 F CA -1.011 56.402 58.000 -0.979 0.000 0.945 238 F CB 0.683 39.369 39.000 -0.524 0.000 1.156 238 F HN 0.541 nan 8.300 nan 0.000 0.463 239 C N 1.597 120.145 119.300 -1.254 0.000 2.633 239 C HA 0.566 5.027 4.460 0.001 0.000 0.345 239 C C -1.028 173.595 174.990 -0.612 0.000 1.384 239 C CA -0.056 58.235 59.018 -1.210 0.000 2.418 239 C CB -0.044 27.057 27.740 -1.065 0.000 2.425 239 C HN 0.781 nan 8.230 nan 0.000 0.705 240 P HA -0.062 nan 4.420 nan 0.000 0.219 240 P C 2.065 179.284 177.300 -0.135 0.000 1.150 240 P CA 1.733 64.706 63.100 -0.213 0.000 0.814 240 P CB -0.237 nan 31.700 nan 0.000 0.787 241 R N -1.180 119.268 120.500 -0.087 0.000 2.115 241 R HA -0.075 4.265 4.340 0.001 0.000 0.230 241 R C 2.040 178.309 176.300 -0.052 0.000 1.111 241 R CA 1.975 58.061 56.100 -0.024 0.000 0.976 241 R CB -0.864 29.470 30.300 0.055 0.000 0.870 241 R HN 0.288 nan 8.270 nan 0.000 0.445 242 C N -0.572 118.673 119.300 -0.092 0.000 2.512 242 C HA 0.183 4.643 4.460 0.001 0.000 0.276 242 C C 2.529 177.420 174.990 -0.164 0.000 1.368 242 C CA 0.256 59.219 59.018 -0.091 0.000 1.755 242 C CB -0.169 27.562 27.740 -0.015 0.000 2.008 242 C HN 0.467 nan 8.230 nan 0.000 0.511 243 S N 0.213 115.793 115.700 -0.201 0.000 2.481 243 S HA -0.043 4.427 4.470 0.001 0.000 0.231 243 S C 0.647 175.148 174.600 -0.165 0.000 0.996 243 S CA 0.449 58.517 58.200 -0.220 0.000 0.942 243 S CB -0.231 62.827 63.200 -0.236 0.000 0.768 243 S HN 0.694 nan 8.310 nan 0.000 0.520 244 Q N 0.000 119.724 119.800 -0.127 0.000 0.000 244 Q HA 0.000 4.340 4.340 0.001 0.000 0.000 244 Q CA 0.000 55.749 55.803 -0.090 0.000 0.000 244 Q CB 0.000 28.694 28.738 -0.073 0.000 0.000 244 Q HN 0.000 nan 8.270 nan 0.000 0.000