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 1bon_1_B DATA FIRST_RESID -1 DATA SEQUENCE QPQAVHTYCG RHLARTLADL CWEAGVD 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 Q HA 0.000 4.264 4.340 -0.127 0.000 0.214 -1 Q C 0.000 175.940 176.000 -0.100 0.000 1.003 -1 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 -1 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 0 P HA 0.192 4.591 4.420 -0.034 0.000 0.344 0 P C -0.985 176.328 177.300 0.022 0.000 1.321 0 P CA -0.129 62.927 63.100 -0.072 0.000 0.773 0 P CB 1.404 33.045 31.700 -0.098 0.000 1.723 1 Q N -2.833 117.032 119.800 0.109 0.000 2.155 1 Q HA 0.161 4.667 4.340 0.277 0.000 0.278 1 Q C -1.285 174.829 176.000 0.190 0.000 0.851 1 Q CA -0.379 55.544 55.803 0.199 0.000 1.052 1 Q CB -0.826 28.011 28.738 0.165 0.000 1.307 1 Q HN 0.153 8.482 8.270 0.098 0.000 0.403 2 A N 2.498 125.484 122.820 0.277 0.000 3.129 2 A HA 0.053 4.425 4.320 0.086 0.000 0.200 2 A C 0.227 177.816 177.584 0.007 0.000 1.924 2 A CA 1.159 53.280 52.037 0.140 0.000 0.781 2 A CB -0.070 19.019 19.000 0.148 0.000 1.283 2 A HN 0.053 8.479 8.150 0.459 0.000 0.467 3 V N -1.026 118.776 119.914 -0.186 0.000 3.608 3 V HA 0.084 4.101 4.120 -0.172 0.000 0.269 3 V C 0.028 175.924 176.094 -0.330 0.000 1.245 3 V CA 0.926 63.061 62.300 -0.275 0.000 1.138 3 V CB -0.061 31.581 31.823 -0.303 0.000 0.841 3 V HN -0.065 7.949 8.190 -0.293 0.000 0.451 4 H N -0.064 118.958 119.070 -0.079 0.000 3.068 4 H HA 0.028 4.541 4.556 -0.072 0.000 0.297 4 H C -0.644 174.540 175.328 -0.239 0.000 1.135 4 H CA -1.422 54.575 56.048 -0.084 0.000 1.207 4 H CB -2.587 27.173 29.762 -0.004 0.000 1.307 4 H HN -0.131 7.847 8.280 -0.417 0.051 0.624 5 T N 0.885 115.238 114.554 -0.334 0.000 2.898 5 T HA -0.265 3.187 4.350 -1.497 0.000 0.331 5 T C -0.007 174.228 174.700 -0.774 0.000 1.085 5 T CA 0.932 62.531 62.100 -0.835 0.000 1.129 5 T CB 0.340 68.929 68.868 -0.464 0.000 1.054 5 T HN -0.269 7.658 8.240 -0.255 0.160 0.540 6 Y N 3.379 123.717 120.300 0.063 0.000 2.707 6 Y HA 0.069 4.668 4.550 0.081 0.000 0.409 6 Y C 0.039 175.989 175.900 0.085 0.000 1.343 6 Y CA -1.026 57.127 58.100 0.090 0.000 1.663 6 Y CB 0.535 39.075 38.460 0.133 0.000 1.678 6 Y HN 0.156 6.736 8.280 -2.834 0.000 0.687 7 C N 0.463 119.923 119.300 0.267 0.000 3.072 7 C HA 0.039 4.556 4.460 0.095 0.000 0.400 7 C C -0.087 174.957 174.990 0.090 0.000 1.075 7 C CA 0.129 59.224 59.018 0.128 0.000 1.272 7 C CB 0.252 28.039 27.740 0.078 0.000 1.670 7 C HN 0.391 8.871 8.230 0.418 0.000 0.516 8 G N 6.553 115.386 108.800 0.054 0.000 2.825 8 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.686 8 G HA3 -0.186 3.759 3.960 -0.026 0.000 0.686 8 G C -0.530 174.303 174.900 -0.113 0.000 1.362 8 G CA -0.124 44.967 45.100 -0.015 0.000 0.975 8 G HN 0.304 8.638 8.290 0.073 0.000 0.594 9 R N 1.639 122.065 120.500 -0.124 0.000 1.206 9 R HA -0.603 3.656 4.340 -0.135 0.000 0.020 9 R C 0.819 176.998 176.300 -0.202 0.000 0.960 9 R CA 2.828 58.798 56.100 -0.217 0.000 1.963 9 R CB -1.141 28.919 30.300 -0.400 0.000 0.163 9 R HN 0.459 8.687 8.270 -0.070 0.000 0.724 10 H N -0.369 118.708 119.070 0.010 0.000 2.557 10 H HA -0.162 4.338 4.556 -0.092 0.000 0.287 10 H C 1.767 177.065 175.328 -0.050 0.000 1.043 10 H CA 1.862 57.883 56.048 -0.045 0.000 1.226 10 H CB -0.403 29.358 29.762 -0.002 0.000 1.361 10 H HN 0.200 7.998 8.280 -0.723 0.048 0.592 11 L N -3.965 117.311 121.223 0.088 0.000 2.354 11 L HA 0.086 4.510 4.340 0.139 0.000 0.212 11 L C 1.259 178.150 176.870 0.035 0.000 1.091 11 L CA 0.883 55.784 54.840 0.102 0.000 0.828 11 L CB -0.817 41.310 42.059 0.113 0.000 0.973 11 L HN -0.197 8.039 8.230 0.038 0.017 0.461 12 A N 0.035 122.856 122.820 0.002 0.000 1.970 12 A HA -0.142 4.181 4.320 0.005 0.000 0.216 12 A C 1.495 179.068 177.584 -0.018 0.000 1.170 12 A CA 2.794 54.827 52.037 -0.008 0.000 0.645 12 A CB -0.402 18.584 19.000 -0.023 0.000 0.816 12 A HN 0.329 8.314 8.150 -0.015 0.156 0.447 13 R N -3.020 117.461 120.500 -0.032 0.000 2.236 13 R HA -0.089 4.217 4.340 -0.057 0.000 0.208 13 R C 1.251 177.505 176.300 -0.077 0.000 1.036 13 R CA 1.990 58.055 56.100 -0.057 0.000 1.001 13 R CB -0.283 29.984 30.300 -0.055 0.000 0.896 13 R HN -0.302 7.952 8.270 -0.028 0.000 0.464 14 T N 1.323 115.840 114.554 -0.063 0.000 2.698 14 T HA -0.205 4.082 4.350 -0.105 0.000 0.260 14 T C 1.697 176.392 174.700 -0.009 0.000 1.044 14 T CA 3.723 65.786 62.100 -0.062 0.000 1.149 14 T CB -0.288 68.559 68.868 -0.036 0.000 0.864 14 T HN -0.491 7.573 8.240 -0.043 0.151 0.419 15 L N -0.834 120.399 121.223 0.017 0.000 2.549 15 L HA -0.172 4.197 4.340 0.049 0.000 0.229 15 L C 1.193 178.093 176.870 0.049 0.000 1.158 15 L CA 1.989 56.853 54.840 0.040 0.000 0.842 15 L CB -0.892 41.191 42.059 0.041 0.000 0.952 15 L HN -0.672 7.568 8.230 0.018 0.000 0.452 16 A N -3.073 119.762 122.820 0.024 0.000 2.267 16 A HA -0.049 4.324 4.320 0.089 0.000 0.213 16 A C 0.103 177.695 177.584 0.012 0.000 1.192 16 A CA 1.174 53.233 52.037 0.037 0.000 0.851 16 A CB -0.264 18.730 19.000 -0.010 0.000 0.881 16 A HN -0.283 7.723 8.150 -0.004 0.141 0.494 17 D N -2.335 118.057 120.400 -0.015 0.000 2.423 17 D HA 0.102 4.616 4.640 -0.210 0.000 0.212 17 D C 1.335 177.711 176.300 0.127 0.000 1.060 17 D CA 1.607 55.573 54.000 -0.057 0.000 0.872 17 D CB 1.187 41.910 40.800 -0.130 0.000 1.012 17 D HN -0.224 7.913 8.370 -0.006 0.229 0.503 18 L N -0.869 120.422 121.223 0.113 0.000 2.189 18 L HA 0.021 4.440 4.340 0.132 0.000 0.199 18 L C 1.159 178.119 176.870 0.149 0.000 1.074 18 L CA 2.908 57.822 54.840 0.123 0.000 0.783 18 L CB 0.581 42.688 42.059 0.079 0.000 0.955 18 L HN -0.034 8.135 8.230 0.075 0.105 0.460 19 C N -1.795 117.585 119.300 0.134 0.000 2.400 19 C HA -0.298 4.210 4.460 0.080 0.000 0.291 19 C C 2.043 177.125 174.990 0.154 0.000 1.372 19 C CA 4.112 63.199 59.018 0.115 0.000 1.800 19 C CB -1.857 25.943 27.740 0.100 0.000 1.869 19 C HN -0.566 7.623 8.230 0.114 0.110 0.533 20 W N -0.412 120.888 121.300 -0.000 0.000 2.408 20 W HA -0.310 4.349 4.660 -0.002 0.000 0.311 20 W C 1.549 178.067 176.519 -0.001 0.000 1.190 20 W CA 3.620 60.964 57.345 -0.002 0.000 1.321 20 W CB -0.239 29.219 29.460 -0.004 0.000 1.143 20 W HN -0.088 8.219 8.180 0.332 0.072 0.501 21 E N -1.337 119.024 120.200 0.269 0.000 2.418 21 E HA -0.279 4.112 4.350 0.068 0.000 0.197 21 E C 0.910 177.526 176.600 0.026 0.000 1.026 21 E CA 1.970 58.443 56.400 0.122 0.000 0.862 21 E CB -0.254 29.535 29.700 0.148 0.000 0.799 21 E HN -0.555 7.901 8.360 0.329 0.101 0.518 22 A N -2.653 120.186 122.820 0.030 0.000 2.081 22 A HA 0.085 4.407 4.320 0.004 0.000 0.214 22 A C -0.192 177.369 177.584 -0.039 0.000 1.158 22 A CA 0.695 52.734 52.037 0.003 0.000 0.724 22 A CB 0.898 19.912 19.000 0.024 0.000 0.826 22 A HN -0.216 7.866 8.150 0.073 0.112 0.463 23 G N -2.757 105.992 108.800 -0.086 0.000 4.494 23 G HA2 0.001 3.887 3.960 -0.123 0.000 0.238 23 G HA3 0.001 3.910 3.960 -0.085 0.000 0.238 23 G C -0.194 174.567 174.900 -0.231 0.000 3.102 23 G CA 0.510 45.535 45.100 -0.125 0.000 0.616 23 G HN -0.732 7.346 8.290 -0.091 0.158 0.237 24 V N -0.044 119.628 119.914 -0.404 0.000 2.764 24 V HA -0.451 3.068 4.120 -1.001 0.000 0.261 24 V C -0.031 175.830 176.094 -0.388 0.000 1.108 24 V CA 1.500 63.378 62.300 -0.703 0.000 1.129 24 V CB -0.182 31.099 31.823 -0.903 0.000 0.701 24 V HN -0.337 7.633 8.190 -0.366 0.000 0.495 25 D N 0.000 120.257 120.400 -0.238 0.000 6.856 25 D HA 0.000 4.559 4.640 -0.135 0.000 0.175 25 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 25 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 25 D HN 0.000 8.139 8.370 -0.224 0.097 0.683