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 1t51_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILGKIWEGIK 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 4.200 4.170 0.050 0.000 0.288 1 I C 0.000 176.141 176.117 0.040 0.000 1.063 1 I CA 0.000 61.325 61.300 0.042 0.000 1.566 1 I CB 0.000 38.026 38.000 0.044 0.000 1.214 2 L N 4.631 125.879 121.223 0.042 0.000 2.599 2 L HA 0.176 4.521 4.340 0.008 0.000 0.230 2 L C -0.448 176.439 176.870 0.029 0.000 1.141 2 L CA 0.604 55.455 54.840 0.019 0.000 0.877 2 L CB 0.589 42.648 42.059 -0.000 0.000 1.009 2 L HN 0.025 8.285 8.230 0.051 0.000 0.447 3 G N -1.874 106.981 108.800 0.092 0.000 3.627 3 G HA2 0.064 4.093 3.960 0.115 0.000 0.295 3 G HA3 0.064 4.152 3.960 0.214 0.000 0.295 3 G C -0.924 174.101 174.900 0.209 0.000 2.784 3 G CA -0.108 45.091 45.100 0.164 0.000 0.644 3 G HN -0.580 7.704 8.290 0.101 0.066 0.341 4 K N 4.308 124.786 120.400 0.130 0.000 2.001 4 K HA -0.069 4.304 4.320 0.090 0.000 0.208 4 K C 1.541 178.201 176.600 0.101 0.000 1.048 4 K CA 1.847 58.192 56.287 0.098 0.000 0.932 4 K CB -0.119 32.419 32.500 0.063 0.000 0.715 4 K HN 0.364 8.674 8.250 0.101 0.000 0.437 5 I N -0.947 119.690 120.570 0.112 0.000 2.614 5 I HA -0.226 3.978 4.170 0.057 0.000 0.258 5 I C 1.986 178.188 176.117 0.142 0.000 1.189 5 I CA 2.058 63.417 61.300 0.099 0.000 1.462 5 I CB -1.017 37.040 38.000 0.096 0.000 1.092 5 I HN -0.235 8.041 8.210 0.110 0.000 0.442 6 W N 0.706 122.011 121.300 0.009 0.000 2.476 6 W HA -0.298 4.370 4.660 0.014 0.000 0.281 6 W C 1.021 177.550 176.519 0.016 0.000 1.230 6 W CA 2.201 59.554 57.345 0.013 0.000 1.287 6 W CB 0.003 29.470 29.460 0.012 0.000 1.108 6 W HN -0.222 8.020 8.180 0.336 0.139 0.567 7 E N -0.295 119.865 120.200 -0.067 0.000 2.130 7 E HA -0.368 3.848 4.350 -0.224 0.000 0.196 7 E C 2.393 178.848 176.600 -0.241 0.000 0.998 7 E CA 3.923 60.221 56.400 -0.169 0.000 0.806 7 E CB -0.469 29.221 29.700 -0.017 0.000 0.738 7 E HN -0.496 7.815 8.360 0.126 0.125 0.459 8 G N -2.274 106.424 108.800 -0.169 0.000 2.430 8 G HA2 -0.152 3.732 3.960 -0.128 0.000 0.216 8 G HA3 -0.152 3.753 3.960 -0.093 0.000 0.216 8 G C 1.157 175.927 174.900 -0.217 0.000 1.146 8 G CA 1.162 46.175 45.100 -0.147 0.000 0.793 8 G HN -0.636 7.581 8.290 -0.103 0.011 0.537 9 I N 2.416 122.807 120.570 -0.298 0.000 2.113 9 I HA -0.566 3.489 4.170 -0.191 0.000 0.238 9 I C 2.046 177.860 176.117 -0.505 0.000 1.070 9 I CA 3.287 64.381 61.300 -0.344 0.000 1.332 9 I CB 0.073 37.887 38.000 -0.311 0.000 1.044 9 I HN -0.786 7.173 8.210 -0.267 0.091 0.402 10 K N -1.465 118.368 120.400 -0.946 0.000 2.281 10 K HA -0.292 3.677 4.320 -0.584 0.000 0.203 10 K C 1.563 177.983 176.600 -0.300 0.000 1.046 10 K CA 2.826 58.692 56.287 -0.702 0.000 0.938 10 K CB -0.877 31.103 32.500 -0.867 0.000 0.737 10 K HN 0.059 7.497 8.250 -1.354 0.000 0.458 11 S N -1.708 113.837 115.700 -0.257 0.000 2.436 11 S HA -0.112 4.295 4.470 -0.106 0.000 0.228 11 S C 1.006 175.574 174.600 -0.053 0.000 1.014 11 S CA 1.581 59.706 58.200 -0.126 0.000 0.950 11 S CB 0.231 63.361 63.200 -0.117 0.000 0.784 11 S HN -0.491 7.461 8.310 -0.330 0.160 0.504 12 L N 0.280 121.473 121.223 -0.050 0.000 2.376 12 L HA -0.136 4.220 4.340 0.028 0.000 0.219 12 L C -0.833 176.177 176.870 0.234 0.000 1.133 12 L CA 1.749 56.608 54.840 0.031 0.000 0.816 12 L CB 0.805 42.842 42.059 -0.036 0.000 0.933 12 L HN -0.605 7.441 8.230 -0.118 0.114 0.449 13 F N 0.000 119.887 119.950 -0.104 0.000 0.000 13 F HA 0.000 4.497 4.527 -0.050 0.000 0.000 13 F CA 0.000 57.959 58.000 -0.068 0.000 0.000 13 F CB 0.000 38.969 39.000 -0.052 0.000 0.000 13 F HN 0.000 8.197 8.300 0.092 0.158 0.000