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 2mrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPNCSCATD GSCSCAGSCK CKQCKCTSCK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 1.580 121.980 120.400 -0.000 0.000 2.326 2 D HA 0.480 5.120 4.640 -0.000 0.000 0.248 2 D C -0.898 175.402 176.300 -0.000 0.000 1.001 2 D CA -2.835 51.164 54.000 -0.000 0.000 0.961 2 D CB 2.122 42.922 40.800 -0.000 0.000 1.183 2 D HN 0.211 8.581 8.370 -0.000 0.000 0.502 3 P HA -0.023 4.397 4.420 -0.000 0.000 0.196 3 P C 0.041 177.341 177.300 -0.000 0.000 1.130 3 P CA 0.687 63.787 63.100 -0.000 0.000 0.860 3 P CB 0.735 32.435 31.700 -0.000 0.000 0.705 4 N N -0.277 118.423 118.700 -0.000 0.000 2.023 4 N HA -0.196 4.544 4.740 -0.000 0.000 0.200 4 N C 0.599 176.109 175.510 -0.000 0.000 1.048 4 N CA 2.069 55.119 53.050 -0.000 0.000 0.872 4 N CB -0.285 38.202 38.487 -0.000 0.000 1.070 4 N HN 0.128 8.508 8.380 -0.000 0.000 0.441 5 C N 0.416 119.716 119.300 -0.000 0.000 2.585 5 C HA -0.009 4.451 4.460 -0.000 0.000 0.406 5 C C -0.598 174.392 174.990 -0.000 0.000 1.312 5 C CA -0.446 58.572 59.018 -0.000 0.000 1.924 5 C CB 0.161 27.901 27.740 -0.000 0.000 2.578 5 C HN -0.243 8.120 8.230 -0.000 -0.132 0.580 6 S N 6.156 121.856 115.700 -0.000 0.000 2.668 6 S HA 0.245 4.715 4.470 -0.000 0.000 0.244 6 S C -0.330 174.270 174.600 -0.000 0.000 1.140 6 S CA -1.081 57.119 58.200 -0.000 0.000 1.134 6 S CB -1.089 62.111 63.200 -0.000 0.000 0.954 6 S HN -0.077 8.233 8.310 -0.000 0.000 0.490 7 C N 3.562 122.862 119.300 -0.000 0.000 2.452 7 C HA 0.200 4.660 4.460 -0.000 0.000 0.379 7 C C 0.123 175.113 174.990 -0.000 0.000 1.275 7 C CA 0.001 59.019 59.018 -0.000 0.000 2.056 7 C CB 0.066 27.806 27.740 -0.000 0.000 2.506 7 C HN -0.633 7.597 8.230 -0.000 0.000 0.560 8 A N 4.791 127.611 122.820 -0.000 0.000 2.292 8 A HA 0.126 4.446 4.320 -0.000 0.000 0.265 8 A C -0.035 177.549 177.584 -0.000 0.000 1.133 8 A CA 0.388 52.425 52.037 -0.000 0.000 0.807 8 A CB 0.517 19.517 19.000 -0.000 0.000 1.102 8 A HN 0.101 8.251 8.150 -0.000 0.000 0.502 9 T N -1.695 112.859 114.554 -0.000 0.000 3.085 9 T HA 0.102 4.452 4.350 -0.000 0.000 0.264 9 T C -0.050 174.650 174.700 -0.000 0.000 1.019 9 T CA 0.076 62.176 62.100 -0.000 0.000 0.910 9 T CB -0.250 68.618 68.868 -0.000 0.000 1.059 9 T HN -0.015 8.225 8.240 -0.000 0.000 0.542 10 D N 0.407 120.807 120.400 -0.000 0.000 2.194 10 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 10 D C 0.869 177.169 176.300 -0.000 0.000 0.964 10 D CA 0.896 54.896 54.000 -0.000 0.000 0.846 10 D CB -0.124 40.676 40.800 -0.000 0.000 0.962 10 D HN 0.100 8.418 8.370 -0.000 0.053 0.490 11 G N -1.974 106.826 108.800 -0.000 0.000 2.184 11 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.206 11 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.206 11 G C 0.594 175.494 174.900 -0.000 0.000 0.995 11 G CA -0.245 44.855 45.100 -0.000 0.000 0.651 11 G HN -0.187 8.103 8.290 -0.000 0.000 0.511 12 S N -0.182 115.518 115.700 -0.000 0.000 2.631 12 S HA 0.260 4.730 4.470 -0.000 0.000 0.217 12 S C 1.006 175.606 174.600 -0.000 0.000 0.958 12 S CA 0.363 58.563 58.200 -0.000 0.000 0.920 12 S CB -0.460 62.740 63.200 -0.000 0.000 0.776 12 S HN 0.252 8.960 8.310 -0.000 -0.398 0.517 13 C N 0.015 119.315 119.300 -0.000 0.000 2.453 13 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 13 C C 0.700 175.690 174.990 -0.000 0.000 1.262 13 C CA 0.079 59.097 59.018 -0.000 0.000 1.718 13 C CB -0.672 27.068 27.740 -0.000 0.000 2.031 13 C HN -0.092 8.052 8.230 -0.000 0.085 0.480 14 S N 1.192 116.892 115.700 -0.000 0.000 3.425 14 S HA -0.297 4.173 4.470 -0.000 0.000 0.377 14 S C 0.308 174.908 174.600 -0.000 0.000 0.989 14 S CA 0.519 58.719 58.200 -0.000 0.000 1.183 14 S CB -2.171 61.029 63.200 -0.000 0.000 0.908 14 S HN 0.282 8.592 8.310 -0.000 0.000 0.472 15 C N -2.030 117.270 119.300 -0.000 0.000 2.911 15 C HA -0.034 4.426 4.460 -0.000 0.000 0.246 15 C C 0.780 175.770 174.990 -0.000 0.000 1.912 15 C CA -0.717 58.301 59.018 -0.000 0.000 1.819 15 C CB 0.478 28.218 27.740 -0.000 0.000 1.940 15 C HN -0.316 7.913 8.230 -0.000 0.000 0.604 16 A N -1.030 121.790 122.820 -0.000 0.000 2.438 16 A HA -0.381 3.939 4.320 -0.000 0.000 0.686 16 A C 0.081 177.665 177.584 -0.000 0.000 0.140 16 A CA 0.104 52.141 52.037 -0.000 0.000 0.026 16 A CB -0.956 18.044 19.000 -0.000 0.000 3.973 16 A HN 0.134 8.284 8.150 -0.000 0.000 0.548 17 G N -1.385 107.415 108.800 -0.000 0.000 2.168 17 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 17 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 17 G C -0.658 174.242 174.900 -0.000 0.000 0.977 17 G CA 0.530 45.630 45.100 -0.000 0.000 0.659 17 G HN 0.349 8.639 8.290 -0.000 0.000 0.533 18 S N -2.635 113.065 115.700 -0.000 0.000 4.553 18 S HA -0.108 4.362 4.470 -0.000 0.000 0.049 18 S C -0.778 173.822 174.600 -0.000 0.000 0.861 18 S CA -0.230 57.970 58.200 -0.000 0.000 0.875 18 S CB -0.618 62.582 63.200 -0.000 0.000 0.541 18 S HN -0.070 8.173 8.310 -0.000 0.068 0.788 19 C N 2.722 122.022 119.300 -0.000 0.000 2.388 19 C HA 0.247 4.707 4.460 -0.000 0.000 0.362 19 C C 0.539 175.529 174.990 -0.000 0.000 1.266 19 C CA 0.179 59.197 59.018 -0.000 0.000 2.028 19 C CB 1.060 28.800 27.740 -0.000 0.000 2.440 19 C HN 0.084 8.314 8.230 -0.000 0.000 0.547 20 K N 6.054 126.454 120.400 -0.000 0.000 2.414 20 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 20 K C -0.822 175.778 176.600 -0.000 0.000 1.026 20 K CA -0.402 55.885 56.287 -0.000 0.000 1.108 20 K CB -0.339 32.161 32.500 -0.000 0.000 0.855 20 K HN 0.312 8.562 8.250 -0.000 0.000 0.517 21 C N 0.787 120.087 119.300 -0.000 0.000 2.653 21 C HA -0.053 4.407 4.460 -0.000 0.000 0.421 21 C C 1.727 176.717 174.990 -0.000 0.000 1.334 21 C CA 0.197 59.215 59.018 -0.000 0.000 1.885 21 C CB 0.086 27.826 27.740 -0.000 0.000 2.645 21 C HN -0.338 7.831 8.230 -0.000 0.062 0.601 22 K N 5.213 125.613 120.400 -0.000 0.000 2.021 22 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 22 K C 0.131 176.731 176.600 -0.000 0.000 1.047 22 K CA 2.464 58.751 56.287 -0.000 0.000 0.943 22 K CB 0.410 32.910 32.500 -0.000 0.000 0.725 22 K HN 0.523 8.773 8.250 -0.000 0.000 0.439 23 Q N -3.665 116.135 119.800 -0.000 0.000 2.769 23 Q HA 0.157 4.497 4.340 -0.000 0.000 0.375 23 Q C -1.829 174.171 176.000 -0.000 0.000 0.996 23 Q CA -1.625 54.178 55.803 -0.000 0.000 1.042 23 Q CB -1.106 27.632 28.738 -0.000 0.000 1.329 23 Q HN -0.173 8.097 8.270 -0.000 0.000 0.427 24 C N 2.181 121.481 119.300 -0.000 0.000 2.463 24 C HA -0.009 4.451 4.460 -0.000 0.000 0.380 24 C C -0.770 174.220 174.990 -0.000 0.000 1.264 24 C CA 0.085 59.103 59.018 -0.000 0.000 2.161 24 C CB 0.067 27.807 27.740 -0.000 0.000 2.515 24 C HN 0.239 8.469 8.230 -0.000 0.000 0.565 25 K N 6.595 126.995 120.400 -0.000 0.000 3.157 25 K HA 0.168 4.488 4.320 -0.000 0.000 0.173 25 K C -0.965 175.635 176.600 -0.000 0.000 1.127 25 K CA -0.293 55.994 56.287 -0.000 0.000 0.849 25 K CB 0.240 32.739 32.500 -0.000 0.000 1.038 25 K HN 0.513 8.763 8.250 -0.000 0.000 0.603 26 C N 3.531 122.831 119.300 -0.000 0.000 2.534 26 C HA 0.258 4.718 4.460 -0.000 0.000 0.435 26 C C 0.344 175.334 174.990 -0.000 0.000 1.329 26 C CA -0.069 58.949 59.018 -0.000 0.000 1.675 26 C CB -2.916 24.824 27.740 -0.000 0.000 2.384 26 C HN 0.472 8.702 8.230 -0.000 0.000 0.605 27 T N 1.556 116.110 114.554 -0.000 0.000 13.322 27 T HA -0.519 3.831 4.350 -0.000 0.000 0.419 27 T C 1.502 176.202 174.700 -0.000 0.000 1.441 27 T CA 3.191 65.290 62.100 -0.000 0.000 2.359 27 T CB -1.817 67.051 68.868 -0.000 0.000 2.804 27 T HN 0.006 8.171 8.240 -0.000 0.076 0.600 28 S N 4.751 120.451 115.700 -0.000 0.000 2.380 28 S HA -0.124 4.346 4.470 -0.000 0.000 0.213 28 S C 1.151 175.751 174.600 -0.000 0.000 1.037 28 S CA 2.491 60.691 58.200 -0.000 0.000 1.034 28 S CB 0.218 63.418 63.200 -0.000 0.000 1.022 28 S HN 0.308 8.596 8.310 -0.000 0.022 0.418 29 C N 5.129 124.429 119.300 -0.000 0.000 3.329 29 C HA 0.139 4.599 4.460 -0.000 0.000 0.537 29 C C -0.423 174.567 174.990 -0.000 0.000 1.034 29 C CA -1.120 57.898 59.018 -0.000 0.000 1.086 29 C CB -2.977 24.763 27.740 -0.000 0.000 1.392 29 C HN 0.282 8.512 8.230 -0.000 0.000 0.612 30 K N 0.000 120.400 120.400 -0.000 0.000 2.780 30 K HA 0.000 4.526 4.320 -0.000 -0.206 0.191 30 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 30 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 30 K HN 0.000 8.194 8.250 -0.000 0.056 0.543