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 1t52_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILGKIWKGIK 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 4.055 4.170 -0.192 0.000 0.288 1 I C 0.000 175.870 176.117 -0.411 0.000 1.063 1 I CA 0.000 61.168 61.300 -0.220 0.000 1.566 1 I CB 0.000 37.906 38.000 -0.156 0.000 1.214 2 L N 1.002 121.932 121.223 -0.488 0.000 2.056 2 L HA -0.123 3.545 4.340 -1.121 0.000 0.207 2 L C 1.493 177.379 176.870 -1.641 0.000 1.078 2 L CA 3.315 57.514 54.840 -1.069 0.000 0.749 2 L CB -0.936 40.770 42.059 -0.588 0.000 0.901 2 L HN -0.097 7.943 8.230 -0.317 0.000 0.433 3 G N -2.965 105.420 108.800 -0.692 0.000 2.453 3 G HA2 -0.143 3.778 3.960 -0.065 0.000 0.215 3 G HA3 -0.143 3.776 3.960 -0.068 0.000 0.215 3 G C 1.096 175.847 174.900 -0.248 0.000 1.147 3 G CA 1.485 46.418 45.100 -0.278 0.000 0.802 3 G HN 0.107 8.140 8.290 -0.427 0.000 0.535 4 K N 1.654 121.889 120.400 -0.275 0.000 2.152 4 K HA -0.223 4.038 4.320 -0.099 0.000 0.206 4 K C 2.249 178.739 176.600 -0.184 0.000 1.048 4 K CA 2.961 59.144 56.287 -0.173 0.000 0.933 4 K CB -0.206 32.198 32.500 -0.161 0.000 0.721 4 K HN 0.095 8.088 8.250 -0.308 0.072 0.447 5 I N -0.717 119.641 120.570 -0.355 0.000 2.206 5 I HA -0.273 3.821 4.170 -0.128 0.000 0.239 5 I C 1.758 177.847 176.117 -0.047 0.000 1.078 5 I CA 2.713 63.861 61.300 -0.254 0.000 1.367 5 I CB -0.706 37.037 38.000 -0.427 0.000 1.078 5 I HN -0.598 7.254 8.210 -0.563 0.020 0.413 6 W N -2.295 119.020 121.300 0.025 0.000 2.374 6 W HA -0.320 4.366 4.660 0.042 0.000 0.288 6 W C 2.612 179.154 176.519 0.039 0.000 1.218 6 W CA 1.834 59.199 57.345 0.034 0.000 1.245 6 W CB -1.154 28.321 29.460 0.025 0.000 1.126 6 W HN -0.675 6.959 8.180 -0.911 0.000 0.545 7 K N -0.621 119.894 120.400 0.193 0.000 2.262 7 K HA -0.088 4.319 4.320 0.144 0.000 0.200 7 K C 1.953 178.603 176.600 0.084 0.000 1.049 7 K CA 2.251 58.613 56.287 0.124 0.000 0.979 7 K CB -0.004 32.543 32.500 0.079 0.000 0.773 7 K HN 0.435 8.620 8.250 0.105 0.129 0.474 8 G N -1.384 107.447 108.800 0.051 0.000 2.464 8 G HA2 -0.095 3.884 3.960 0.032 0.000 0.217 8 G HA3 -0.095 3.946 3.960 0.006 -0.078 0.217 8 G C 1.436 176.372 174.900 0.060 0.000 1.138 8 G CA 1.672 46.793 45.100 0.034 0.000 0.793 8 G HN -0.210 7.897 8.290 0.026 0.199 0.539 9 I N 1.161 121.789 120.570 0.095 0.000 2.494 9 I HA -0.321 3.885 4.170 0.061 0.000 0.250 9 I C 0.789 177.023 176.117 0.196 0.000 1.112 9 I CA 2.756 64.124 61.300 0.113 0.000 1.438 9 I CB 0.413 38.498 38.000 0.141 0.000 1.111 9 I HN 0.171 8.426 8.210 0.110 0.021 0.431 10 K N -0.440 120.096 120.400 0.226 0.000 2.288 10 K HA -0.198 4.380 4.320 0.431 0.000 0.201 10 K C 1.299 178.026 176.600 0.211 0.000 1.048 10 K CA 2.650 59.096 56.287 0.266 0.000 0.956 10 K CB -0.642 31.960 32.500 0.170 0.000 0.746 10 K HN -0.490 7.880 8.250 0.200 0.000 0.461 11 S N -0.880 114.908 115.700 0.147 0.000 2.470 11 S HA -0.159 4.371 4.470 0.100 0.000 0.225 11 S C 0.968 175.633 174.600 0.110 0.000 1.006 11 S CA 2.061 60.325 58.200 0.108 0.000 0.934 11 S CB 0.269 63.513 63.200 0.072 0.000 0.778 11 S HN -0.492 7.865 8.310 0.133 0.033 0.517 12 L N -0.244 121.043 121.223 0.107 0.000 2.341 12 L HA -0.116 4.254 4.340 0.050 0.000 0.214 12 L C 0.290 177.209 176.870 0.083 0.000 1.115 12 L CA 0.447 55.324 54.840 0.062 0.000 0.820 12 L CB 0.415 42.482 42.059 0.013 0.000 0.944 12 L HN -0.917 7.250 8.230 0.114 0.132 0.452 13 F N 0.000 119.962 119.950 0.020 0.000 0.000 13 F HA 0.000 4.537 4.527 0.017 0.000 0.000 13 F CA 0.000 58.010 58.000 0.017 0.000 0.000 13 F CB 0.000 39.012 39.000 0.019 0.000 0.000 13 F HN 0.000 8.449 8.300 0.300 0.031 0.000