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 1t54_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILGKIAEGIK SLF 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 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 1 I C 0.000 176.113 176.117 -0.006 0.000 1.063 1 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 1 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 2 L N 4.119 125.339 121.223 -0.006 0.000 2.774 2 L HA -0.041 4.296 4.340 -0.005 0.000 0.279 2 L C -0.625 176.240 176.870 -0.007 0.000 1.137 2 L CA 1.199 56.035 54.840 -0.005 0.000 1.021 2 L CB -1.212 40.844 42.059 -0.005 0.000 1.366 2 L HN 0.260 8.487 8.230 -0.005 0.000 0.471 3 G N 2.603 111.399 108.800 -0.007 0.000 3.751 3 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.216 3 G HA3 -0.153 3.801 3.960 -0.011 0.000 0.216 3 G C -1.023 173.872 174.900 -0.008 0.000 0.911 3 G CA 0.227 45.322 45.100 -0.008 0.000 0.869 3 G HN -0.010 8.277 8.290 -0.006 0.000 0.462 4 K N -0.730 119.666 120.400 -0.007 0.000 3.048 4 K HA -0.453 3.864 4.320 -0.004 0.000 0.274 4 K C 1.481 178.076 176.600 -0.008 0.000 1.098 4 K CA 1.252 57.536 56.287 -0.005 0.000 0.807 4 K CB -1.068 31.430 32.500 -0.003 0.000 1.217 4 K HN -0.397 7.849 8.250 -0.007 0.000 0.477 5 I N -2.976 117.587 120.570 -0.013 0.000 2.439 5 I HA -0.326 3.833 4.170 -0.018 0.000 0.251 5 I C 1.479 177.583 176.117 -0.020 0.000 1.139 5 I CA 1.790 63.078 61.300 -0.020 0.000 1.438 5 I CB -0.724 37.260 38.000 -0.027 0.000 1.085 5 I HN 0.278 8.435 8.210 -0.013 0.046 0.427 6 A N -3.553 119.258 122.820 -0.016 0.000 2.415 6 A HA 0.024 4.333 4.320 -0.017 0.000 0.248 6 A C 0.441 178.025 177.584 -0.002 0.000 1.299 6 A CA -0.512 51.518 52.037 -0.012 0.000 0.899 6 A CB -0.680 18.312 19.000 -0.013 0.000 0.997 6 A HN -0.128 7.998 8.150 -0.014 0.015 0.506 7 E N -0.569 119.631 120.200 -0.000 0.000 2.265 7 E HA -0.244 4.109 4.350 0.004 0.000 0.196 7 E C 0.154 176.761 176.600 0.011 0.000 0.996 7 E CA 1.082 57.485 56.400 0.005 0.000 0.832 7 E CB 0.325 30.028 29.700 0.004 0.000 0.756 7 E HN -0.562 7.597 8.360 -0.003 0.199 0.491 8 G N -2.015 106.794 108.800 0.016 0.000 2.718 8 G HA2 0.123 4.101 3.960 0.029 0.000 0.302 8 G HA3 0.123 4.100 3.960 0.028 0.000 0.302 8 G C -1.442 173.484 174.900 0.044 0.000 2.393 8 G CA 0.192 45.309 45.100 0.028 0.000 0.854 8 G HN -0.494 7.767 8.290 0.011 0.036 0.388 9 I N -4.977 115.626 120.570 0.055 0.000 5.221 9 I HA 0.155 4.411 4.170 0.144 0.000 0.332 9 I C 0.236 176.437 176.117 0.140 0.000 1.170 9 I CA 0.509 61.865 61.300 0.095 0.000 1.501 9 I CB 1.081 39.089 38.000 0.012 0.000 1.706 9 I HN -0.308 7.929 8.210 0.046 0.000 0.564 10 K N 2.527 122.977 120.400 0.084 0.000 2.103 10 K HA -0.245 4.143 4.320 0.113 0.000 0.207 10 K C 1.671 178.335 176.600 0.106 0.000 1.048 10 K CA 2.691 59.034 56.287 0.094 0.000 0.930 10 K CB -0.738 31.792 32.500 0.049 0.000 0.716 10 K HN 0.335 8.615 8.250 0.051 0.000 0.444 11 S N -1.841 113.907 115.700 0.080 0.000 2.474 11 S HA -0.165 4.332 4.470 0.045 0.000 0.235 11 S C 0.386 175.021 174.600 0.059 0.000 0.997 11 S CA 1.789 60.023 58.200 0.057 0.000 0.949 11 S CB -0.197 63.027 63.200 0.040 0.000 0.766 11 S HN -0.002 8.342 8.310 0.069 0.008 0.517 12 L N -1.396 119.893 121.223 0.109 0.000 2.513 12 L HA -0.055 4.282 4.340 -0.006 0.000 0.222 12 L C -0.265 176.593 176.870 -0.019 0.000 1.096 12 L CA 1.311 56.191 54.840 0.066 0.000 0.857 12 L CB 1.039 43.189 42.059 0.153 0.000 1.026 12 L HN -0.693 7.451 8.230 0.152 0.178 0.469 13 F N 0.000 119.950 119.950 -0.000 0.000 0.000 13 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 13 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 13 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 13 F HN 0.000 8.370 8.300 0.313 0.118 0.000