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 1sb0_1_B DATA FIRST_RESID 88 DATA SEQUENCE KEKRIKELEL LLMSTENELK GQQAL 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 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K C 0.000 176.600 176.600 -0.000 0.000 0.988 88 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 88 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 89 E N 1.987 122.187 120.200 -0.000 0.000 2.108 89 E HA -0.329 4.021 4.350 -0.000 0.000 0.203 89 E C 1.607 178.207 176.600 -0.000 0.000 1.022 89 E CA 2.834 59.234 56.400 -0.000 0.000 0.823 89 E CB -0.857 28.843 29.700 -0.000 0.000 0.744 89 E HN 0.346 8.706 8.360 -0.000 0.000 0.456 90 K N -0.298 120.102 120.400 -0.000 0.000 2.032 90 K HA -0.302 4.018 4.320 -0.000 0.000 0.209 90 K C 2.369 178.969 176.600 -0.000 0.000 1.048 90 K CA 3.274 59.561 56.287 -0.000 0.000 0.927 90 K CB -0.412 32.088 32.500 -0.000 0.000 0.712 90 K HN 0.062 8.308 8.250 -0.000 0.003 0.441 91 R N -0.516 119.984 120.500 -0.000 0.000 2.081 91 R HA -0.243 4.242 4.340 -0.000 -0.144 0.235 91 R C 2.456 178.756 176.300 -0.000 0.000 1.131 91 R CA 2.667 58.767 56.100 -0.000 0.000 0.960 91 R CB -0.568 29.732 30.300 -0.000 0.000 0.856 91 R HN -0.226 7.910 8.270 -0.000 0.134 0.436 92 I N 0.606 121.176 120.570 -0.000 0.000 2.091 92 I HA -0.510 3.660 4.170 -0.000 0.000 0.239 92 I C 2.245 178.362 176.117 -0.000 0.000 1.061 92 I CA 3.138 64.438 61.300 -0.000 0.000 1.317 92 I CB -1.522 36.478 38.000 -0.000 0.000 1.031 92 I HN 0.428 8.570 8.210 -0.000 0.068 0.401 93 K N -1.634 118.766 120.400 -0.000 0.000 2.097 93 K HA -0.322 3.998 4.320 -0.000 0.000 0.205 93 K C 2.871 179.471 176.600 -0.000 0.000 1.050 93 K CA 2.726 59.013 56.287 -0.000 0.000 0.938 93 K CB -0.594 31.906 32.500 -0.000 0.000 0.718 93 K HN 0.260 8.510 8.250 -0.000 0.000 0.442 94 E N 0.540 120.740 120.200 -0.000 0.000 2.038 94 E HA -0.347 4.003 4.350 -0.000 0.000 0.195 94 E C 2.334 178.934 176.600 -0.000 0.000 1.000 94 E CA 3.130 59.529 56.400 -0.000 0.000 0.803 94 E CB -0.105 29.596 29.700 -0.000 0.000 0.750 94 E HN 0.060 8.310 8.360 -0.000 0.110 0.448 95 L N -0.751 120.472 121.223 -0.000 0.000 2.042 95 L HA -0.365 3.975 4.340 -0.000 0.000 0.210 95 L C 1.627 178.497 176.870 -0.000 0.000 1.076 95 L CA 3.170 58.010 54.840 -0.000 0.000 0.749 95 L CB -0.290 41.769 42.059 -0.000 0.000 0.893 95 L HN 0.164 8.394 8.230 -0.000 0.000 0.432 96 E N -0.975 119.225 120.200 -0.000 0.000 2.017 96 E HA -0.379 3.971 4.350 -0.000 0.000 0.193 96 E C 2.453 179.053 176.600 -0.000 0.000 0.997 96 E CA 3.079 59.479 56.400 -0.000 0.000 0.804 96 E CB 0.188 29.888 29.700 -0.000 0.000 0.757 96 E HN -0.208 8.152 8.360 -0.000 0.000 0.448 97 L N 0.276 121.499 121.223 -0.000 0.000 2.079 97 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 97 L C 1.786 178.656 176.870 -0.000 0.000 1.081 97 L CA 2.716 57.556 54.840 -0.000 0.000 0.752 97 L CB -0.406 41.653 42.059 -0.000 0.000 0.896 97 L HN 0.174 8.289 8.230 -0.000 0.115 0.433 98 L N -1.213 120.010 121.223 -0.000 0.000 2.021 98 L HA -0.349 3.991 4.340 -0.000 0.000 0.215 98 L C 1.954 178.824 176.870 -0.000 0.000 1.074 98 L CA 3.408 58.248 54.840 -0.000 0.000 0.760 98 L CB -0.830 41.229 42.059 -0.000 0.000 0.889 98 L HN 0.347 8.568 8.230 -0.000 0.010 0.433 99 L N -1.399 119.824 121.223 -0.000 0.000 2.005 99 L HA -0.314 4.026 4.340 -0.000 0.000 0.207 99 L C 2.191 179.061 176.870 -0.000 0.000 1.072 99 L CA 2.979 57.819 54.840 -0.000 0.000 0.744 99 L CB -0.905 41.154 42.059 -0.000 0.000 0.895 99 L HN -0.698 7.529 8.230 -0.000 0.003 0.433 100 M N -2.213 117.387 119.600 -0.000 0.000 2.149 100 M HA -0.494 3.986 4.480 -0.000 0.000 0.261 100 M C 2.225 178.525 176.300 -0.000 0.000 1.064 100 M CA 3.987 59.287 55.300 -0.000 0.000 1.102 100 M CB -0.231 32.369 32.600 -0.000 0.000 1.369 100 M HN -0.504 7.786 8.290 -0.000 0.000 0.408 101 S N -1.712 113.988 115.700 -0.000 0.000 2.359 101 S HA -0.317 4.153 4.470 -0.000 0.000 0.224 101 S C 2.121 176.721 174.600 -0.000 0.000 1.035 101 S CA 3.532 61.732 58.200 -0.000 0.000 1.018 101 S CB -0.342 62.858 63.200 -0.000 0.000 0.876 101 S HN 0.450 8.743 8.310 -0.000 0.017 0.448 102 T N 4.236 118.790 114.554 -0.000 0.000 2.515 102 T HA -0.509 4.000 4.350 -0.000 -0.159 0.246 102 T C 1.753 176.453 174.700 -0.000 0.000 1.268 102 T CA 4.212 66.312 62.100 -0.000 0.000 1.136 102 T CB -0.752 68.116 68.868 -0.000 0.000 0.847 102 T HN -0.524 7.716 8.240 -0.000 0.000 0.442 103 E N 0.475 120.675 120.200 -0.000 0.000 2.118 103 E HA -0.399 3.951 4.350 -0.000 0.000 0.195 103 E C 2.353 178.953 176.600 -0.000 0.000 0.992 103 E CA 2.934 59.334 56.400 -0.000 0.000 0.804 103 E CB -1.048 28.652 29.700 -0.000 0.000 0.741 103 E HN 0.391 8.751 8.360 -0.000 0.000 0.458 104 N N 0.451 119.151 118.700 -0.000 0.000 2.084 104 N HA -0.282 4.458 4.740 -0.000 0.000 0.190 104 N C 2.332 177.842 175.510 -0.000 0.000 1.030 104 N CA 3.232 56.282 53.050 -0.000 0.000 0.849 104 N CB -0.326 38.161 38.487 -0.000 0.000 1.012 104 N HN 0.047 8.402 8.380 -0.000 0.025 0.423 105 E N 1.328 121.528 120.200 -0.000 0.000 2.049 105 E HA -0.375 3.975 4.350 -0.000 0.000 0.198 105 E C 2.510 179.110 176.600 -0.000 0.000 1.007 105 E CA 2.910 59.310 56.400 -0.000 0.000 0.809 105 E CB -0.107 29.593 29.700 -0.000 0.000 0.749 105 E HN -0.464 7.827 8.360 -0.000 0.069 0.450 106 L N -1.783 119.440 121.223 -0.000 0.000 1.976 106 L HA -0.311 4.029 4.340 -0.000 0.000 0.209 106 L C 1.212 178.082 176.870 -0.000 0.000 1.071 106 L CA 3.666 58.506 54.840 -0.000 0.000 0.746 106 L CB -0.102 41.957 42.059 -0.000 0.000 0.890 106 L HN 0.240 8.470 8.230 -0.000 0.000 0.432 107 K N -3.482 116.918 120.400 -0.000 0.000 2.147 107 K HA -0.269 4.051 4.320 -0.000 0.000 0.205 107 K C 2.820 179.420 176.600 -0.000 0.000 1.049 107 K CA 2.465 58.752 56.287 -0.000 0.000 0.936 107 K CB -0.221 32.279 32.500 -0.000 0.000 0.722 107 K HN -0.100 8.042 8.250 -0.000 0.108 0.446 108 G N -0.086 108.714 108.800 -0.000 0.000 2.459 108 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 108 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 108 G C 1.223 176.123 174.900 -0.000 0.000 1.183 108 G CA 1.275 46.375 45.100 -0.000 0.000 0.776 108 G HN 0.182 8.359 8.290 -0.000 0.113 0.552 109 Q N 3.236 123.036 119.800 -0.000 0.000 2.903 109 Q HA 0.009 4.349 4.340 -0.000 0.000 0.295 109 Q C -0.109 175.891 176.000 -0.000 0.000 1.157 109 Q CA -1.289 54.514 55.803 -0.000 0.000 0.930 109 Q CB -1.389 27.349 28.738 -0.000 0.000 1.571 109 Q HN -0.002 8.160 8.270 -0.000 0.108 0.440 110 Q N -0.540 119.260 119.800 -0.000 0.000 3.179 110 Q HA -0.014 4.326 4.340 -0.000 0.000 0.328 110 Q C -1.311 174.689 176.000 -0.000 0.000 1.336 110 Q CA 0.213 56.016 55.803 -0.000 0.000 0.939 110 Q CB -1.703 27.035 28.738 -0.000 0.000 1.658 110 Q HN 0.153 8.330 8.270 -0.000 0.094 0.486 111 A N 1.793 124.613 122.820 -0.000 0.000 1.803 111 A HA 0.407 4.727 4.320 -0.000 0.000 0.202 111 A C -1.409 176.175 177.584 -0.000 0.000 1.802 111 A CA 0.859 52.896 52.037 -0.000 0.000 1.096 111 A CB 1.949 20.949 19.000 -0.000 0.000 1.046 111 A HN 0.499 8.682 8.150 -0.000 -0.033 0.568 112 L N 0.000 121.223 121.223 -0.000 0.000 0.000 112 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 112 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 112 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 112 L HN 0.000 8.633 8.230 -0.000 -0.403 0.000