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 2vpd_1_D DATA FIRST_RESID 171 DATA SEQUENCE AMAAKVVYVF STEMANKAAE AVLKGQVETI VSFHI 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 171 A HA 0.000 nan 4.320 nan 0.000 0.244 171 A C 0.000 177.584 177.584 -0.001 0.000 1.274 171 A CA 0.000 52.037 52.037 0.000 0.000 0.836 171 A CB 0.000 19.000 19.000 0.001 0.000 0.831 172 M N 3.423 123.022 119.600 -0.001 0.000 2.134 172 M HA 0.618 5.099 4.480 0.001 0.000 0.249 172 M C -0.631 175.667 176.300 -0.003 0.000 0.955 172 M CA -0.186 55.112 55.300 -0.002 0.000 1.037 172 M CB 0.992 33.590 32.600 -0.003 0.000 2.110 172 M HN 1.360 nan 8.290 nan 0.000 0.449 173 A N 3.450 126.268 122.820 -0.003 0.000 2.264 173 A HA 0.937 5.257 4.320 0.001 0.000 0.304 173 A C -0.476 177.103 177.584 -0.008 0.000 1.100 173 A CA -0.388 51.646 52.037 -0.004 0.000 0.839 173 A CB 0.909 19.908 19.000 -0.002 0.000 1.121 173 A HN 0.970 nan 8.150 nan 0.000 0.496 174 A N 1.126 123.939 122.820 -0.011 0.000 2.319 174 A HA 0.619 4.940 4.320 0.001 0.000 0.310 174 A C -0.194 177.376 177.584 -0.022 0.000 1.152 174 A CA -0.576 51.450 52.037 -0.018 0.000 0.783 174 A CB 0.632 19.620 19.000 -0.020 0.000 1.184 174 A HN 0.815 nan 8.150 nan 0.000 0.474 175 K N 2.075 122.459 120.400 -0.027 0.000 2.118 175 K HA 0.649 4.970 4.320 0.001 0.000 0.254 175 K C -1.028 175.531 176.600 -0.068 0.000 0.961 175 K CA -0.487 55.780 56.287 -0.034 0.000 0.876 175 K CB 1.468 33.956 32.500 -0.020 0.000 1.077 175 K HN 0.430 nan 8.250 nan 0.000 0.440 176 V N 3.646 123.501 119.914 -0.099 0.000 2.439 176 V HA 0.325 4.446 4.120 0.001 0.000 0.282 176 V C -0.445 175.474 176.094 -0.292 0.000 1.039 176 V CA -0.731 61.447 62.300 -0.204 0.000 0.913 176 V CB 1.408 33.091 31.823 -0.233 0.000 0.983 176 V HN 0.494 nan 8.190 nan 0.000 0.460 177 V N 5.324 125.040 119.914 -0.330 0.000 2.656 177 V HA 0.495 4.615 4.120 0.001 0.000 0.307 177 V C -1.253 174.646 176.094 -0.325 0.000 1.051 177 V CA -0.704 61.448 62.300 -0.247 0.000 0.893 177 V CB 2.164 33.947 31.823 -0.066 0.000 0.999 177 V HN 0.758 nan 8.190 nan 0.000 0.426 178 Y N 3.780 124.145 120.300 0.108 0.000 2.341 178 Y HA 0.495 5.046 4.550 0.002 0.000 0.340 178 Y C 0.277 176.228 175.900 0.086 0.000 0.997 178 Y CA -0.768 57.368 58.100 0.060 0.000 1.149 178 Y CB 1.430 39.983 38.460 0.156 0.000 1.171 178 Y HN 0.338 nan 8.280 nan 0.000 0.494 179 V N 5.208 125.184 119.914 0.103 0.000 2.348 179 V HA 0.225 4.346 4.120 0.001 0.000 0.270 179 V C -0.386 175.727 176.094 0.031 0.000 1.037 179 V CA -0.859 61.505 62.300 0.106 0.000 0.872 179 V CB -0.450 31.400 31.823 0.045 0.000 1.002 179 V HN 0.499 nan 8.190 nan 0.000 0.464 180 F N 3.262 123.279 119.950 0.112 0.000 2.404 180 F HA 0.463 4.990 4.527 0.000 0.000 0.345 180 F C 1.161 176.996 175.800 0.058 0.000 1.110 180 F CA -0.104 57.952 58.000 0.092 0.000 1.130 180 F CB 1.670 40.718 39.000 0.080 0.000 1.129 180 F HN 0.609 nan 8.300 nan 0.000 0.500 181 S N 1.017 116.831 115.700 0.189 0.000 2.645 181 S HA 0.186 4.657 4.470 0.001 0.000 0.266 181 S C 1.040 175.726 174.600 0.143 0.000 1.258 181 S CA -0.464 57.814 58.200 0.129 0.000 0.990 181 S CB 1.227 64.473 63.200 0.076 0.000 0.967 181 S HN 0.656 nan 8.310 nan 0.000 0.556 182 T N 0.855 115.464 114.554 0.092 0.000 2.684 182 T HA -0.159 4.192 4.350 0.001 0.000 0.267 182 T C 1.660 176.404 174.700 0.072 0.000 1.036 182 T CA 1.774 63.916 62.100 0.072 0.000 1.148 182 T CB -0.703 68.192 68.868 0.046 0.000 0.863 182 T HN 0.848 nan 8.240 nan 0.000 0.436 183 E N 0.311 120.551 120.200 0.066 0.000 2.086 183 E HA -0.212 4.139 4.350 0.001 0.000 0.200 183 E C 2.144 178.796 176.600 0.088 0.000 1.012 183 E CA 1.294 57.731 56.400 0.061 0.000 0.812 183 E CB -0.090 29.639 29.700 0.049 0.000 0.743 183 E HN 0.257 nan 8.360 nan 0.000 0.453 184 M N 0.093 119.770 119.600 0.128 0.000 2.156 184 M HA -0.047 4.434 4.480 0.001 0.000 0.264 184 M C 2.395 178.876 176.300 0.303 0.000 1.067 184 M CA 1.419 56.839 55.300 0.199 0.000 1.131 184 M CB -1.065 31.650 32.600 0.191 0.000 1.368 184 M HN 0.263 nan 8.290 nan 0.000 0.416 185 A N 0.662 123.645 122.820 0.273 0.000 1.902 185 A HA -0.174 4.147 4.320 0.001 0.000 0.217 185 A C 2.026 179.622 177.584 0.020 0.000 1.181 185 A CA 1.736 53.826 52.037 0.088 0.000 0.623 185 A CB -0.711 18.291 19.000 0.002 0.000 0.818 185 A HN 0.442 nan 8.150 nan 0.000 0.443 186 N N 0.161 118.885 118.700 0.040 0.000 2.025 186 N HA -0.148 4.593 4.740 0.001 0.000 0.194 186 N C 1.660 177.184 175.510 0.022 0.000 1.044 186 N CA 1.782 54.844 53.050 0.019 0.000 0.851 186 N CB -0.407 38.096 38.487 0.025 0.000 1.036 186 N HN 0.556 nan 8.380 nan 0.000 0.422 187 K N 0.660 121.087 120.400 0.045 0.000 2.063 187 K HA -0.011 4.310 4.320 0.001 0.000 0.208 187 K C 2.057 178.678 176.600 0.036 0.000 1.048 187 K CA 1.289 57.602 56.287 0.042 0.000 0.928 187 K CB -0.187 32.346 32.500 0.055 0.000 0.713 187 K HN 0.156 nan 8.250 nan 0.000 0.442 188 A N 1.399 124.252 122.820 0.054 0.000 1.933 188 A HA -0.139 4.182 4.320 0.001 0.000 0.218 188 A C 2.340 179.901 177.584 -0.038 0.000 1.175 188 A CA 1.895 53.945 52.037 0.022 0.000 0.628 188 A CB -0.650 18.398 19.000 0.081 0.000 0.814 188 A HN 0.350 nan 8.150 nan 0.000 0.444 189 A N -0.594 122.198 122.820 -0.047 0.000 1.897 189 A HA -0.092 4.229 4.320 0.001 0.000 0.215 189 A C 1.940 179.504 177.584 -0.033 0.000 1.181 189 A CA 1.508 53.511 52.037 -0.058 0.000 0.620 189 A CB -0.399 18.565 19.000 -0.060 0.000 0.821 189 A HN 0.424 nan 8.150 nan 0.000 0.443 190 E N 0.182 120.372 120.200 -0.016 0.000 2.085 190 E HA -0.198 4.153 4.350 0.001 0.000 0.194 190 E C 2.311 178.909 176.600 -0.004 0.000 0.994 190 E CA 1.360 57.756 56.400 -0.007 0.000 0.801 190 E CB -0.631 29.071 29.700 0.003 0.000 0.743 190 E HN 0.569 nan 8.360 nan 0.000 0.453 191 A N 0.842 123.662 122.820 -0.000 0.000 1.972 191 A HA -0.131 4.189 4.320 0.001 0.000 0.219 191 A C 2.574 180.156 177.584 -0.004 0.000 1.169 191 A CA 1.379 53.420 52.037 0.008 0.000 0.635 191 A CB -0.455 18.556 19.000 0.018 0.000 0.810 191 A HN 0.144 nan 8.150 nan 0.000 0.446 192 V N -0.051 119.849 119.914 -0.024 0.000 2.453 192 V HA -0.193 3.928 4.120 0.001 0.000 0.247 192 V C 2.498 178.579 176.094 -0.022 0.000 1.048 192 V CA 1.630 63.912 62.300 -0.031 0.000 1.049 192 V CB -0.718 31.074 31.823 -0.051 0.000 0.672 192 V HN 0.559 nan 8.190 nan 0.000 0.457 193 L N -0.108 121.103 121.223 -0.020 0.000 2.005 193 L HA -0.152 4.189 4.340 0.001 0.000 0.207 193 L C 2.199 179.064 176.870 -0.009 0.000 1.072 193 L CA 1.598 56.429 54.840 -0.015 0.000 0.744 193 L CB -0.666 41.385 42.059 -0.014 0.000 0.895 193 L HN 0.251 nan 8.230 nan 0.000 0.433 194 K N 0.604 121.001 120.400 -0.005 0.000 2.643 194 K HA 0.029 4.350 4.320 0.001 0.000 0.193 194 K C 1.323 177.922 176.600 -0.001 0.000 1.027 194 K CA 0.559 56.845 56.287 -0.001 0.000 1.033 194 K CB -0.376 32.127 32.500 0.004 0.000 0.827 194 K HN 0.477 nan 8.250 nan 0.000 0.500 195 G N 1.774 110.571 108.800 -0.004 0.000 2.216 195 G HA2 -0.409 3.552 3.960 0.001 0.000 0.269 195 G HA3 -0.409 3.552 3.960 0.001 0.000 0.269 195 G C 0.855 175.755 174.900 0.000 0.000 0.981 195 G CA 0.983 46.080 45.100 -0.005 0.000 0.658 195 G HN 0.491 nan 8.290 nan 0.000 0.539 196 Q N -0.724 119.080 119.800 0.008 0.000 2.152 196 Q HA 0.051 4.392 4.340 0.001 0.000 0.206 196 Q C 1.587 177.607 176.000 0.034 0.000 0.985 196 Q CA 1.811 57.626 55.803 0.020 0.000 0.863 196 Q CB -0.172 28.591 28.738 0.042 0.000 0.904 196 Q HN 1.152 nan 8.270 nan 0.000 0.422 197 V N -4.242 115.692 119.914 0.033 0.000 3.102 197 V HA 0.288 4.409 4.120 0.001 0.000 0.312 197 V C 0.648 176.741 176.094 -0.002 0.000 1.135 197 V CA -0.976 61.346 62.300 0.038 0.000 1.022 197 V CB 2.019 33.867 31.823 0.040 0.000 1.056 197 V HN -0.145 nan 8.190 nan 0.000 0.436 198 E N 1.507 121.703 120.200 -0.008 0.000 1.998 198 E HA 0.014 4.365 4.350 0.001 0.000 0.195 198 E C 1.144 177.717 176.600 -0.044 0.000 0.994 198 E CA 1.937 58.324 56.400 -0.021 0.000 0.835 198 E CB -0.198 29.493 29.700 -0.015 0.000 0.786 198 E HN 1.041 nan 8.360 nan 0.000 0.467 199 T N -1.983 112.530 114.554 -0.068 0.000 2.844 199 T HA 0.394 4.745 4.350 0.001 0.000 0.274 199 T C 1.623 176.232 174.700 -0.151 0.000 0.991 199 T CA -0.348 61.694 62.100 -0.096 0.000 0.983 199 T CB 0.522 69.340 68.868 -0.083 0.000 1.310 199 T HN 0.145 nan 8.240 nan 0.000 0.596 200 I N -0.346 120.113 120.570 -0.187 0.000 3.251 200 I HA 0.184 4.355 4.170 0.001 0.000 0.277 200 I C 1.563 177.486 176.117 -0.324 0.000 1.268 200 I CA 0.140 61.291 61.300 -0.248 0.000 1.449 200 I CB -0.312 37.474 38.000 -0.358 0.000 1.083 200 I HN 0.462 nan 8.210 nan 0.000 0.464 201 V N -3.102 116.611 119.914 -0.334 0.000 3.483 201 V HA 0.308 4.429 4.120 0.001 0.000 0.301 201 V C 1.014 176.765 176.094 -0.573 0.000 1.389 201 V CA -0.194 61.775 62.300 -0.553 0.000 1.101 201 V CB -0.354 31.418 31.823 -0.086 0.000 0.971 201 V HN 0.239 nan 8.190 nan 0.000 0.434 202 S N 2.550 118.016 115.700 -0.391 0.000 4.175 202 S HA 0.421 4.891 4.470 0.001 0.000 0.193 202 S C -0.039 174.410 174.600 -0.252 0.000 1.373 202 S CA -0.263 57.814 58.200 -0.206 0.000 0.908 202 S CB -1.141 62.004 63.200 -0.091 0.000 1.547 202 S HN 0.503 nan 8.310 nan 0.000 0.440 203 F N 2.755 122.605 119.950 -0.167 0.000 2.553 203 F HA 0.283 4.810 4.527 0.000 0.000 0.356 203 F C 1.258 176.970 175.800 -0.147 0.000 1.142 203 F CA 0.045 57.891 58.000 -0.257 0.000 1.322 203 F CB 0.353 39.183 39.000 -0.284 0.000 1.126 203 F HN 0.509 nan 8.300 nan 0.000 0.599 204 H N 0.513 119.679 119.070 0.161 0.000 2.959 204 H HA 0.774 5.331 4.556 0.001 0.000 0.296 204 H C -1.541 173.828 175.328 0.068 0.000 1.421 204 H CA -1.216 54.882 56.048 0.084 0.000 1.206 204 H CB 0.749 30.538 29.762 0.045 0.000 1.891 204 H HN 0.423 nan 8.280 nan 0.000 0.573 205 I N 0.000 120.760 120.570 0.317 0.000 0.000 205 I HA 0.000 4.171 4.170 0.001 0.000 0.000 205 I CA 0.000 61.415 61.300 0.191 0.000 0.000 205 I CB 0.000 38.056 38.000 0.094 0.000 0.000 205 I HN 0.000 nan 8.210 nan 0.000 0.000