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 1g7b_1_H DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 2 V HA 0.000 4.123 4.120 0.005 0.000 0.244 2 V C 0.000 176.100 176.094 0.010 0.000 1.182 2 V CA 0.000 62.303 62.300 0.004 0.000 1.235 2 V CB 0.000 31.823 31.823 0.001 0.000 1.184 3 N N 1.591 120.300 118.700 0.015 0.000 2.577 3 N HA 0.118 4.870 4.740 0.020 0.000 0.275 3 N C 0.095 175.606 175.510 0.003 0.000 1.091 3 N CA 0.222 53.288 53.050 0.026 0.000 0.843 3 N CB 1.109 39.634 38.487 0.065 0.000 1.295 3 N HN 0.141 8.530 8.380 0.015 0.000 0.530 4 Q N 5.423 125.172 119.800 -0.087 0.000 2.096 4 Q HA -0.348 3.963 4.340 -0.048 0.000 0.204 4 Q C 1.598 177.534 176.000 -0.108 0.000 0.982 4 Q CA 2.955 58.678 55.803 -0.134 0.000 0.850 4 Q CB -0.724 27.865 28.738 -0.248 0.000 0.901 4 Q HN 0.882 9.085 8.270 -0.110 0.000 0.422 5 H N -1.332 117.776 119.070 0.063 0.000 2.353 5 H HA -0.272 4.325 4.556 0.069 0.000 0.300 5 H C 2.495 177.860 175.328 0.061 0.000 1.090 5 H CA 3.385 59.470 56.048 0.061 0.000 1.327 5 H CB -0.156 29.633 29.762 0.045 0.000 1.383 5 H HN 0.263 8.357 8.280 -0.283 0.017 0.508 6 L N -1.198 120.134 121.223 0.183 0.000 2.162 6 L HA -0.121 4.297 4.340 0.130 0.000 0.205 6 L C 1.869 178.866 176.870 0.211 0.000 1.086 6 L CA 2.007 56.947 54.840 0.167 0.000 0.778 6 L CB -0.279 41.880 42.059 0.167 0.000 0.928 6 L HN -0.729 7.606 8.230 0.175 0.000 0.446 7 C N 1.186 120.582 119.300 0.158 0.000 2.398 7 C HA -0.441 4.132 4.460 0.189 0.000 0.276 7 C C 2.305 177.377 174.990 0.136 0.000 1.222 7 C CA 4.022 63.130 59.018 0.150 0.000 1.746 7 C CB -1.676 26.111 27.740 0.077 0.000 2.039 7 C HN 0.528 8.827 8.230 0.115 0.000 0.470 8 G N -0.662 108.201 108.800 0.104 0.000 2.513 8 G HA2 -0.497 3.528 3.960 0.109 0.000 0.219 8 G HA3 -0.497 3.527 3.960 0.108 0.000 0.219 8 G C 0.946 175.817 174.900 -0.048 0.000 1.160 8 G CA 2.863 48.005 45.100 0.070 0.000 0.767 8 G HN 0.229 8.579 8.290 0.101 0.000 0.571 9 S N 0.277 115.948 115.700 -0.048 0.000 2.370 9 S HA -0.355 4.023 4.470 -0.155 0.000 0.226 9 S C 1.640 176.120 174.600 -0.200 0.000 1.033 9 S CA 3.386 61.492 58.200 -0.158 0.000 1.011 9 S CB -0.422 62.652 63.200 -0.210 0.000 0.852 9 S HN -0.472 7.843 8.310 0.008 0.000 0.457 10 H N 0.626 119.679 119.070 -0.027 0.000 2.428 10 H HA -0.133 4.411 4.556 -0.021 0.000 0.296 10 H C 2.478 177.781 175.328 -0.042 0.000 1.062 10 H CA 3.205 59.238 56.048 -0.025 0.000 1.350 10 H CB 0.049 29.804 29.762 -0.011 0.000 1.403 10 H HN -0.779 7.508 8.280 0.012 0.000 0.533 11 L N 0.839 122.096 121.223 0.056 0.000 2.017 11 L HA -0.266 4.081 4.340 0.011 0.000 0.208 11 L C 1.113 177.920 176.870 -0.106 0.000 1.073 11 L CA 2.913 57.749 54.840 -0.006 0.000 0.745 11 L CB -0.664 41.416 42.059 0.034 0.000 0.894 11 L HN 0.321 8.398 8.230 0.070 0.195 0.432 12 V N -4.501 115.307 119.914 -0.176 0.000 2.515 12 V HA -0.498 3.467 4.120 -0.257 0.000 0.250 12 V C 1.553 177.609 176.094 -0.063 0.000 1.058 12 V CA 4.273 66.463 62.300 -0.182 0.000 1.064 12 V CB -0.686 31.007 31.823 -0.217 0.000 0.675 12 V HN 0.052 8.135 8.190 -0.178 0.000 0.461 13 E N 1.054 121.232 120.200 -0.037 0.000 2.077 13 E HA -0.384 4.019 4.350 0.089 0.000 0.193 13 E C 1.848 178.482 176.600 0.058 0.000 0.989 13 E CA 3.331 59.753 56.400 0.037 0.000 0.800 13 E CB -0.030 29.674 29.700 0.006 0.000 0.746 13 E HN -0.312 8.008 8.360 -0.068 0.000 0.452 14 A N -0.212 122.602 122.820 -0.009 0.000 1.902 14 A HA -0.224 4.093 4.320 -0.006 0.000 0.217 14 A C 2.232 179.735 177.584 -0.134 0.000 1.181 14 A CA 3.065 55.078 52.037 -0.039 0.000 0.623 14 A CB -0.738 18.241 19.000 -0.034 0.000 0.818 14 A HN -0.248 7.894 8.150 -0.014 0.000 0.443 15 L N -1.842 119.213 121.223 -0.279 0.000 2.046 15 L HA -0.395 3.681 4.340 -0.440 0.000 0.208 15 L C 2.118 178.698 176.870 -0.482 0.000 1.077 15 L CA 3.122 57.607 54.840 -0.592 0.000 0.747 15 L CB -0.415 40.888 42.059 -1.262 0.000 0.896 15 L HN -0.011 8.062 8.230 -0.261 0.000 0.432 16 Y N 0.273 120.408 120.300 -0.275 0.000 2.145 16 Y HA -0.428 4.301 4.550 0.297 0.000 0.286 16 Y C 1.744 177.651 175.900 0.012 0.000 1.145 16 Y CA 3.514 61.652 58.100 0.063 0.000 1.148 16 Y CB -0.173 38.364 38.460 0.129 0.000 0.981 16 Y HN -0.189 7.876 8.280 -0.087 0.163 0.507 17 L N -1.693 119.433 121.223 -0.163 0.000 2.046 17 L HA -0.364 3.782 4.340 -0.322 0.000 0.208 17 L C 1.632 178.376 176.870 -0.209 0.000 1.077 17 L CA 3.056 57.773 54.840 -0.205 0.000 0.747 17 L CB 0.019 42.059 42.059 -0.031 0.000 0.896 17 L HN -0.357 7.901 8.230 0.046 0.000 0.432 18 V N -2.547 117.267 119.914 -0.167 0.000 2.323 18 V HA -0.475 3.579 4.120 -0.109 0.000 0.244 18 V C 1.897 177.911 176.094 -0.134 0.000 1.041 18 V CA 4.234 66.454 62.300 -0.134 0.000 1.025 18 V CB 0.327 32.079 31.823 -0.119 0.000 0.656 18 V HN -0.297 7.796 8.190 -0.161 0.000 0.451 19 C N -2.622 116.592 119.300 -0.143 0.000 2.475 19 C HA -0.155 4.270 4.460 -0.057 0.000 0.279 19 C C 1.296 176.240 174.990 -0.077 0.000 1.322 19 C CA 2.094 61.073 59.018 -0.065 0.000 1.734 19 C CB -1.603 26.167 27.740 0.051 0.000 2.005 19 C HN 0.179 8.191 8.230 -0.185 0.107 0.495 20 G N -0.380 108.306 108.800 -0.189 0.000 2.634 20 G HA2 -0.489 3.255 3.960 -0.454 0.000 0.309 20 G HA3 -0.489 3.360 3.960 -0.186 0.000 0.309 20 G C 0.360 175.220 174.900 -0.066 0.000 1.265 20 G CA 1.987 46.950 45.100 -0.228 0.000 0.998 20 G HN -0.089 8.032 8.290 -0.282 0.000 0.551 21 E N 4.235 124.410 120.200 -0.042 0.000 2.333 21 E HA -0.275 4.086 4.350 0.018 0.000 0.198 21 E C 1.381 177.981 176.600 -0.000 0.000 1.007 21 E CA 1.748 58.146 56.400 -0.003 0.000 0.845 21 E CB -0.824 28.873 29.700 -0.006 0.000 0.766 21 E HN 0.455 8.778 8.360 -0.061 0.000 0.507 22 R N -0.791 119.705 120.500 -0.007 0.000 2.120 22 R HA -0.228 4.101 4.340 -0.018 0.000 0.234 22 R C 0.818 177.115 176.300 -0.004 0.000 1.123 22 R CA 0.885 56.979 56.100 -0.010 0.000 0.975 22 R CB 0.413 30.703 30.300 -0.016 0.000 0.866 22 R HN -0.454 7.762 8.270 -0.018 0.044 0.446 23 G N -0.972 107.858 108.800 0.049 0.000 2.828 23 G HA2 -0.275 3.734 3.960 0.081 0.000 0.463 23 G HA3 -0.275 3.660 3.960 -0.043 0.000 0.463 23 G C -2.233 172.742 174.900 0.124 0.000 1.394 23 G CA -0.279 44.848 45.100 0.044 0.000 0.862 23 G HN -0.400 7.793 8.290 0.068 0.137 0.540 24 F N -4.834 115.064 119.950 -0.088 0.000 2.770 24 F HA 0.285 4.616 4.527 -0.327 0.000 0.313 24 F C -2.042 173.766 175.800 0.012 0.000 1.154 24 F CA -0.958 56.958 58.000 -0.141 0.000 0.923 24 F CB 0.721 39.710 39.000 -0.018 0.000 1.301 24 F HN -0.443 7.614 8.300 -0.405 0.000 0.449 25 F N 0.924 121.013 119.950 0.231 0.000 2.450 25 F HA 0.319 4.865 4.527 0.032 0.000 0.332 25 F C -0.893 175.128 175.800 0.368 0.000 1.093 25 F CA -2.000 56.092 58.000 0.152 0.000 1.003 25 F CB 1.414 40.471 39.000 0.095 0.000 1.151 25 F HN -0.083 8.299 8.300 0.136 0.000 0.474 26 Y N 4.090 124.610 120.300 0.367 0.000 2.338 26 Y HA 0.164 4.903 4.550 0.314 0.000 0.328 26 Y C -0.937 175.069 175.900 0.176 0.000 0.965 26 Y CA -0.473 57.809 58.100 0.303 0.000 1.208 26 Y CB 1.270 39.924 38.460 0.322 0.000 1.132 26 Y HN 0.139 8.684 8.280 0.441 0.000 0.469 27 T N 9.676 124.054 114.554 -0.293 0.000 3.150 27 T HA 0.469 4.683 4.350 -0.226 0.000 0.383 27 T C -1.207 173.256 174.700 -0.395 0.000 1.313 27 T CA -2.143 59.795 62.100 -0.270 0.000 1.235 27 T CB 0.315 69.129 68.868 -0.090 0.000 1.088 27 T HN 0.294 8.412 8.240 -0.203 0.000 0.556 28 P HA -0.071 4.126 4.420 -0.371 0.000 0.217 28 P C -0.696 176.511 177.300 -0.155 0.000 1.151 28 P CA 0.965 63.851 63.100 -0.358 0.000 0.828 28 P CB 0.398 31.931 31.700 -0.278 0.000 0.788 29 K N 0.000 120.331 120.400 -0.115 0.000 2.780 29 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 29 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 29 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 29 K HN 0.000 8.171 8.250 -0.132 0.000 0.543