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 1j5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPTDIKcSES YQcFPVcKSR FGKTNGRcVN GFcDcF 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 1 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 1 R C 0.000 176.286 176.300 -0.024 0.000 0.893 1 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 1 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 2 P HA 0.269 4.861 4.420 0.045 -0.145 0.277 2 P C -0.633 176.654 177.300 -0.023 0.000 1.240 2 P CA -0.605 62.501 63.100 0.009 0.000 0.798 2 P CB 0.651 32.355 31.700 0.007 0.000 0.979 3 T N -0.340 114.223 114.554 0.013 0.000 2.604 3 T HA 0.273 4.606 4.350 -0.029 0.000 0.267 3 T C -0.412 174.272 174.700 -0.027 0.000 0.923 3 T CA -2.368 59.737 62.100 0.009 0.000 1.077 3 T CB 1.552 70.467 68.868 0.078 0.000 1.392 3 T HN 0.107 8.386 8.240 0.066 0.000 0.531 4 D N -1.725 118.676 120.400 0.002 0.000 2.535 4 D HA 0.117 4.553 4.640 -0.339 0.000 0.229 4 D C -0.655 175.771 176.300 0.210 0.000 1.238 4 D CA -1.047 52.916 54.000 -0.060 0.000 0.824 4 D CB -0.220 40.516 40.800 -0.106 0.000 1.045 4 D HN 0.116 8.516 8.370 0.051 0.000 0.500 5 I N 2.774 123.484 120.570 0.233 0.000 2.421 5 I HA -0.200 4.071 4.170 0.168 0.000 0.291 5 I C -0.744 175.522 176.117 0.248 0.000 1.089 5 I CA 0.261 61.685 61.300 0.208 0.000 1.354 5 I CB -0.027 38.066 38.000 0.154 0.000 1.413 5 I HN -0.479 7.790 8.210 0.195 0.058 0.513 6 K N 9.025 129.539 120.400 0.189 0.000 2.326 6 K HA 0.036 4.461 4.320 -0.102 -0.167 0.275 6 K C -0.398 176.162 176.600 -0.067 0.000 1.018 6 K CA 0.457 56.750 56.287 0.010 0.000 0.962 6 K CB 0.927 33.418 32.500 -0.014 0.000 0.953 6 K HN 0.174 8.522 8.250 0.164 0.000 0.475 7 c N 2.168 120.671 118.600 -0.163 0.000 3.239 7 c HA 0.535 5.087 4.570 -0.124 -0.057 0.329 7 c C -0.771 173.223 174.090 -0.161 0.000 1.252 7 c CA -2.375 53.871 56.329 -0.138 0.000 1.323 7 c CB 2.747 45.195 42.510 -0.104 0.000 1.663 7 c HN 0.111 8.165 8.230 -0.294 0.000 0.487 8 S N 1.113 116.733 115.700 -0.134 0.000 2.483 8 S HA -0.048 4.358 4.470 -0.106 0.000 0.221 8 S C 0.416 174.973 174.600 -0.070 0.000 1.030 8 S CA 1.174 59.316 58.200 -0.096 0.000 0.925 8 S CB 1.269 64.436 63.200 -0.056 0.000 0.795 8 S HN 0.483 9.031 8.310 -0.147 -0.326 0.511 9 E N -1.121 119.008 120.200 -0.119 0.000 2.433 9 E HA 0.201 4.551 4.350 0.000 0.000 0.278 9 E C -0.834 175.681 176.600 -0.142 0.000 0.976 9 E CA -1.031 55.325 56.400 -0.074 0.000 0.793 9 E CB 3.414 33.142 29.700 0.046 0.000 1.311 9 E HN -0.798 7.667 8.360 -0.190 -0.219 0.460 10 S N -0.346 115.362 115.700 0.013 0.000 2.425 10 S HA -0.095 4.395 4.470 0.033 0.000 0.225 10 S C 0.274 174.921 174.600 0.078 0.000 1.024 10 S CA 2.731 60.965 58.200 0.057 0.000 0.951 10 S CB 0.175 63.444 63.200 0.116 0.000 0.796 10 S HN 0.615 8.994 8.310 0.115 0.000 0.498 11 Y N -3.784 116.579 120.300 0.105 0.000 2.574 11 Y HA -0.193 4.497 4.550 0.233 0.000 0.294 11 Y C 0.452 176.439 175.900 0.145 0.000 1.142 11 Y CA 0.646 58.840 58.100 0.156 0.000 1.314 11 Y CB -1.657 36.866 38.460 0.105 0.000 0.991 11 Y HN 0.192 8.657 8.280 0.309 0.000 0.555 12 Q N -1.485 117.938 119.800 -0.630 0.000 2.172 12 Q HA -0.136 3.981 4.340 -0.371 0.000 0.200 12 Q C 1.508 177.423 176.000 -0.142 0.000 0.964 12 Q CA 2.315 57.853 55.803 -0.441 0.000 0.855 12 Q CB 0.487 28.921 28.738 -0.507 0.000 0.918 12 Q HN -0.495 7.158 8.270 -0.784 0.147 0.444 13 c N -1.104 117.460 118.600 -0.059 0.000 2.519 13 c HA -0.054 4.508 4.570 -0.014 0.000 0.281 13 c C 1.793 175.906 174.090 0.038 0.000 1.331 13 c CA 2.621 58.956 56.329 0.009 0.000 1.725 13 c CB -1.157 41.385 42.510 0.052 0.000 2.079 13 c HN -0.193 7.854 8.230 -0.053 0.152 0.496 14 F N 1.109 121.043 119.950 -0.026 0.000 2.095 14 F HA -0.247 4.313 4.527 -0.074 -0.078 0.298 14 F C -1.291 174.493 175.800 -0.026 0.000 1.104 14 F CA 3.592 61.572 58.000 -0.034 0.000 1.232 14 F CB -2.820 36.179 39.000 -0.002 0.000 0.987 14 F HN -0.256 8.200 8.300 0.260 0.000 0.475 15 P HA -0.146 3.557 4.420 -1.194 0.000 0.224 15 P C 1.175 178.243 177.300 -0.388 0.000 1.157 15 P CA 2.398 64.999 63.100 -0.832 0.000 0.799 15 P CB -0.445 30.936 31.700 -0.531 0.000 0.809 16 V N -0.039 119.735 119.914 -0.234 0.000 2.427 16 V HA -0.363 3.650 4.120 -0.179 0.000 0.248 16 V C 1.900 177.901 176.094 -0.154 0.000 1.051 16 V CA 4.009 66.211 62.300 -0.164 0.000 1.048 16 V CB -0.016 31.747 31.823 -0.100 0.000 0.666 16 V HN -0.805 7.174 8.190 -0.190 0.096 0.456 17 c N -0.949 117.607 118.600 -0.074 0.000 2.486 17 c HA -0.276 4.423 4.570 0.214 0.000 0.279 17 c C 1.732 175.821 174.090 -0.002 0.000 1.302 17 c CA 3.517 59.893 56.329 0.078 0.000 1.720 17 c CB -2.108 40.474 42.510 0.120 0.000 2.030 17 c HN 0.419 8.495 8.230 -0.088 0.101 0.490 18 K N -0.051 120.276 120.400 -0.122 0.000 2.155 18 K HA -0.242 4.211 4.320 -0.035 -0.154 0.203 18 K C 2.495 179.021 176.600 -0.124 0.000 1.052 18 K CA 3.176 59.393 56.287 -0.117 0.000 0.948 18 K CB -0.129 32.247 32.500 -0.206 0.000 0.728 18 K HN -0.156 7.884 8.250 -0.224 0.076 0.448 19 S N -1.000 114.594 115.700 -0.177 0.000 2.348 19 S HA -0.149 4.241 4.470 -0.133 0.000 0.219 19 S C 1.616 176.108 174.600 -0.180 0.000 1.033 19 S CA 2.704 60.805 58.200 -0.164 0.000 0.974 19 S CB 0.087 63.181 63.200 -0.176 0.000 0.868 19 S HN -0.165 7.816 8.310 -0.215 0.200 0.459 20 R N -0.523 119.808 120.500 -0.282 0.000 2.052 20 R HA -0.098 4.041 4.340 -0.336 0.000 0.224 20 R C 1.824 177.892 176.300 -0.387 0.000 1.149 20 R CA 2.573 58.392 56.100 -0.468 0.000 0.962 20 R CB 0.634 30.396 30.300 -0.896 0.000 0.856 20 R HN -0.296 7.694 8.270 -0.286 0.108 0.433 21 F N -3.673 116.254 119.950 -0.039 0.000 2.714 21 F HA 0.181 4.696 4.527 -0.020 0.000 0.294 21 F C 0.739 176.524 175.800 -0.026 0.000 1.120 21 F CA 0.209 58.194 58.000 -0.026 0.000 1.398 21 F CB 0.797 39.783 39.000 -0.022 0.000 1.120 21 F HN -0.416 7.767 8.300 -0.195 0.000 0.589 22 G N -1.140 107.723 108.800 0.104 0.000 2.149 22 G HA2 -0.460 3.700 3.960 0.014 0.000 0.235 22 G HA3 -0.460 3.530 3.960 0.050 0.000 0.235 22 G C -0.716 174.223 174.900 0.065 0.000 1.018 22 G CA 0.060 45.193 45.100 0.054 0.000 0.728 22 G HN -0.189 8.130 8.290 0.047 0.000 0.508 23 K N -0.514 119.937 120.400 0.085 0.000 2.107 23 K HA 0.163 4.509 4.320 0.044 0.000 0.251 23 K C 1.327 177.936 176.600 0.015 0.000 1.012 23 K CA -0.894 55.419 56.287 0.043 0.000 0.920 23 K CB 0.701 33.217 32.500 0.027 0.000 1.033 23 K HN -0.756 7.554 8.250 0.128 0.016 0.478 24 T N -1.532 113.015 114.554 -0.012 0.000 2.896 24 T HA -0.246 4.136 4.350 0.053 0.000 0.263 24 T C 0.177 174.877 174.700 0.001 0.000 1.050 24 T CA 2.360 64.467 62.100 0.013 0.000 1.140 24 T CB 0.650 69.534 68.868 0.026 0.000 0.877 24 T HN 0.126 8.352 8.240 -0.023 0.000 0.457 25 N N -0.047 118.524 118.700 -0.215 0.000 2.823 25 N HA 0.106 4.914 4.740 0.113 0.000 0.251 25 N C -2.447 172.623 175.510 -0.734 0.000 1.392 25 N CA 0.114 52.979 53.050 -0.308 0.000 0.864 25 N CB 2.481 40.749 38.487 -0.365 0.000 1.481 25 N HN -0.314 7.855 8.380 -0.353 0.000 0.508 26 G N -1.037 107.551 108.800 -0.354 0.000 2.660 26 G HA2 0.606 4.412 3.960 -0.484 0.000 0.294 26 G HA3 0.606 4.540 3.960 -0.043 0.000 0.294 26 G C -2.599 172.356 174.900 0.093 0.000 1.369 26 G CA -0.762 44.204 45.100 -0.224 0.000 0.912 26 G HN 0.091 8.363 8.290 -0.029 0.000 0.479 27 R N -1.030 119.629 120.500 0.265 0.000 2.626 27 R HA 0.329 4.784 4.340 0.191 0.000 0.274 27 R C -2.366 174.041 176.300 0.179 0.000 1.031 27 R CA -1.048 55.208 56.100 0.259 0.000 0.898 27 R CB 4.300 34.814 30.300 0.356 0.000 1.222 27 R HN 0.428 8.872 8.270 0.290 0.000 0.455 28 c N 6.244 124.911 118.600 0.111 0.000 2.345 28 c HA 0.012 4.729 4.570 0.083 -0.098 0.349 28 c C -0.819 173.314 174.090 0.073 0.000 1.130 28 c CA -0.060 56.311 56.329 0.069 0.000 1.574 28 c CB -1.828 40.688 42.510 0.009 0.000 2.108 28 c HN 0.263 8.553 8.230 0.099 0.000 0.516 29 V N 11.366 131.342 119.914 0.104 0.000 2.348 29 V HA 0.115 4.278 4.120 0.071 0.000 0.270 29 V C -0.368 175.796 176.094 0.116 0.000 1.037 29 V CA -0.750 61.609 62.300 0.098 0.000 0.872 29 V CB 0.556 32.440 31.823 0.101 0.000 1.002 29 V HN 0.817 9.087 8.190 0.133 0.000 0.464 30 N N 9.831 128.573 118.700 0.070 0.000 2.735 30 N HA -0.312 4.450 4.740 0.036 0.000 0.248 30 N C -0.262 175.251 175.510 0.005 0.000 1.083 30 N CA 0.828 53.922 53.050 0.073 0.000 0.703 30 N CB -2.102 36.471 38.487 0.142 0.000 1.005 30 N HN 0.992 9.399 8.380 0.046 0.000 0.550 31 G N -7.719 101.012 108.800 -0.115 0.000 2.157 31 G HA2 -0.450 3.486 3.960 -0.266 0.000 0.248 31 G HA3 -0.450 3.205 3.960 -0.510 0.000 0.248 31 G C -1.600 172.899 174.900 -0.667 0.000 0.979 31 G CA 0.170 45.039 45.100 -0.386 0.000 0.650 31 G HN 0.261 8.501 8.290 -0.050 0.020 0.529 32 F N -1.763 118.197 119.950 0.018 0.000 2.578 32 F HA 0.590 5.295 4.527 0.018 -0.167 0.311 32 F C -0.968 174.854 175.800 0.037 0.000 1.094 32 F CA -2.297 55.716 58.000 0.023 0.000 0.923 32 F CB 3.357 42.370 39.000 0.022 0.000 1.230 32 F HN -0.493 7.681 8.300 0.097 0.185 0.450 33 c N 1.730 120.469 118.600 0.232 0.000 2.644 33 c HA -0.034 4.730 4.570 0.136 -0.111 0.417 33 c C -0.621 173.569 174.090 0.167 0.000 1.304 33 c CA 0.744 57.171 56.329 0.164 0.000 2.035 33 c CB -0.429 42.167 42.510 0.144 0.000 2.673 33 c HN 0.670 9.057 8.230 0.262 0.000 0.602 34 D N 3.944 124.450 120.400 0.176 0.000 2.629 34 D HA 0.477 5.316 4.640 0.124 -0.124 0.250 34 D C -1.665 174.789 176.300 0.257 0.000 1.126 34 D CA -0.802 53.310 54.000 0.186 0.000 0.852 34 D CB 3.504 44.419 40.800 0.191 0.000 1.335 34 D HN 0.592 8.971 8.370 0.190 0.105 0.518 35 c N 3.943 122.637 118.600 0.158 0.000 2.376 35 c HA 0.583 5.117 4.570 -0.060 0.000 0.335 35 c C -0.716 173.470 174.090 0.159 0.000 1.229 35 c CA -0.743 55.617 56.329 0.051 0.000 1.867 35 c CB 0.628 43.130 42.510 -0.013 0.000 2.319 35 c HN 0.462 8.737 8.230 0.074 0.000 0.515 36 F N 0.000 119.968 119.950 0.031 0.000 2.286 36 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 36 F CA 0.000 58.011 58.000 0.018 0.000 1.383 36 F CB 0.000 39.009 39.000 0.015 0.000 1.145 36 F HN 0.000 7.924 8.300 -0.626 0.000 0.574