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 1fu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 175.004 174.900 0.174 0.000 0.946 1 G CA 0.000 45.160 45.100 0.100 0.000 0.502 2 I N 1.193 121.852 120.570 0.148 0.000 2.286 2 I HA 0.017 4.182 4.170 -0.008 0.000 0.245 2 I C 2.438 178.411 176.117 -0.239 0.000 1.104 2 I CA 1.504 62.791 61.300 -0.020 0.000 1.397 2 I CB 0.072 37.933 38.000 -0.232 0.000 1.072 2 I HN 0.133 nan 8.210 nan 0.000 0.417 3 V N 0.857 120.694 119.914 -0.128 0.000 2.446 3 V HA -0.122 3.993 4.120 -0.008 0.000 0.244 3 V C 2.415 178.483 176.094 -0.043 0.000 1.039 3 V CA 1.313 63.547 62.300 -0.110 0.000 1.045 3 V CB -0.712 31.063 31.823 -0.079 0.000 0.681 3 V HN 0.359 nan 8.190 nan 0.000 0.459 4 E N 0.127 120.323 120.200 -0.006 0.000 2.171 4 E HA -0.309 4.036 4.350 -0.008 0.000 0.197 4 E C 2.151 178.766 176.600 0.024 0.000 0.997 4 E CA 1.468 57.874 56.400 0.011 0.000 0.810 4 E CB -0.162 29.551 29.700 0.022 0.000 0.738 4 E HN 0.644 nan 8.360 nan 0.000 0.467 5 Q N -0.779 119.051 119.800 0.049 0.000 2.172 5 Q HA -0.097 4.238 4.340 -0.008 0.000 0.200 5 Q C 1.899 177.929 176.000 0.052 0.000 0.964 5 Q CA 1.309 57.156 55.803 0.073 0.000 0.855 5 Q CB 0.219 29.050 28.738 0.154 0.000 0.918 5 Q HN 0.314 nan 8.270 nan 0.000 0.444 6 c N -1.876 116.733 118.600 0.016 0.000 2.689 6 c HA 0.129 4.694 4.570 -0.008 0.000 0.336 6 c C 2.654 176.733 174.090 -0.018 0.000 1.304 6 c CA -0.416 55.910 56.329 -0.004 0.000 1.860 6 c CB -0.726 41.760 42.510 -0.041 0.000 2.405 6 c HN 0.719 nan 8.230 nan 0.000 0.557 7 C N 0.689 119.972 119.300 -0.028 0.000 2.602 7 C HA -0.009 4.446 4.460 -0.008 0.000 0.282 7 C C 2.875 177.857 174.990 -0.012 0.000 1.313 7 C CA 1.874 60.877 59.018 -0.025 0.000 1.699 7 C CB -1.261 26.458 27.740 -0.035 0.000 2.124 7 C HN 0.546 nan 8.230 nan 0.000 0.509 8 T N 1.731 116.280 114.554 -0.007 0.000 2.607 8 T HA -0.062 4.283 4.350 -0.008 0.000 0.267 8 T C 1.027 175.728 174.700 0.002 0.000 1.049 8 T CA 2.050 64.149 62.100 -0.002 0.000 1.162 8 T CB -0.315 68.555 68.868 0.004 0.000 0.863 8 T HN 0.809 nan 8.240 nan 0.000 0.424 9 S N -0.625 115.079 115.700 0.006 0.000 2.713 9 S HA 0.645 5.110 4.470 -0.008 0.000 0.296 9 S C 0.042 174.648 174.600 0.009 0.000 1.114 9 S CA -0.977 57.228 58.200 0.009 0.000 0.997 9 S CB 0.758 63.967 63.200 0.015 0.000 1.249 9 S HN 0.263 nan 8.310 nan 0.000 0.534 10 I N -0.022 120.556 120.570 0.012 0.000 2.886 10 I HA 0.369 4.534 4.170 -0.008 0.000 0.299 10 I C -0.291 175.840 176.117 0.023 0.000 1.044 10 I CA -0.233 61.075 61.300 0.013 0.000 1.310 10 I CB 0.809 38.818 38.000 0.014 0.000 1.441 10 I HN 0.495 nan 8.210 nan 0.000 0.578 11 c N 2.325 120.939 118.600 0.024 0.000 2.888 11 c HA 0.582 5.147 4.570 -0.008 0.000 0.308 11 c C -0.084 174.028 174.090 0.037 0.000 1.213 11 c CA -0.345 56.008 56.329 0.040 0.000 1.461 11 c CB 1.746 44.282 42.510 0.042 0.000 1.934 11 c HN 0.783 nan 8.230 nan 0.000 0.474 12 S N 1.305 117.037 115.700 0.054 0.000 2.621 12 S HA 0.466 4.931 4.470 -0.008 0.000 0.302 12 S C 0.754 175.372 174.600 0.031 0.000 1.093 12 S CA -0.587 57.640 58.200 0.045 0.000 1.017 12 S CB 1.200 64.441 63.200 0.069 0.000 1.077 12 S HN 0.798 nan 8.310 nan 0.000 0.517 13 L N 3.703 124.905 121.223 -0.034 0.000 2.137 13 L HA -0.079 4.257 4.340 -0.008 0.000 0.213 13 L C 1.193 177.957 176.870 -0.178 0.000 1.085 13 L CA 2.202 56.958 54.840 -0.141 0.000 0.760 13 L CB -0.840 41.062 42.059 -0.263 0.000 0.893 13 L HN 0.848 nan 8.230 nan 0.000 0.434 14 Y N -0.771 119.545 120.300 0.026 0.000 2.347 14 Y HA 0.003 4.550 4.550 -0.004 0.000 0.294 14 Y C 2.606 178.521 175.900 0.025 0.000 1.117 14 Y CA 0.954 59.066 58.100 0.021 0.000 1.184 14 Y CB -0.379 38.087 38.460 0.011 0.000 1.047 14 Y HN 0.280 nan 8.280 nan 0.000 0.546 15 Q N -0.700 119.208 119.800 0.180 0.000 2.291 15 Q HA -0.147 4.189 4.340 -0.008 0.000 0.206 15 Q C 1.506 177.597 176.000 0.152 0.000 0.976 15 Q CA 1.051 56.933 55.803 0.131 0.000 0.875 15 Q CB -0.116 28.691 28.738 0.113 0.000 0.927 15 Q HN 0.342 nan 8.270 nan 0.000 0.450 16 L N 0.266 121.582 121.223 0.155 0.000 2.375 16 L HA -0.024 4.311 4.340 -0.008 0.000 0.215 16 L C 1.595 178.570 176.870 0.175 0.000 1.108 16 L CA 1.258 56.227 54.840 0.214 0.000 0.830 16 L CB -0.035 42.091 42.059 0.112 0.000 0.959 16 L HN 0.111 nan 8.230 nan 0.000 0.457 17 E N -0.573 119.691 120.200 0.108 0.000 2.409 17 E HA -0.154 4.191 4.350 -0.008 0.000 0.198 17 E C 1.335 177.970 176.600 0.058 0.000 1.024 17 E CA 0.390 56.842 56.400 0.086 0.000 0.861 17 E CB -0.132 29.644 29.700 0.126 0.000 0.788 17 E HN 0.568 nan 8.360 nan 0.000 0.521 18 N N -0.415 118.285 118.700 0.000 0.000 2.422 18 N HA -0.045 4.691 4.740 -0.008 0.000 0.181 18 N C 0.338 175.730 175.510 -0.196 0.000 1.080 18 N CA 0.097 53.074 53.050 -0.121 0.000 0.893 18 N CB 0.286 38.642 38.487 -0.217 0.000 0.973 18 N HN 0.145 nan 8.380 nan 0.000 0.456 19 Y N 0.100 120.411 120.300 0.019 0.000 2.462 19 Y HA 0.168 4.716 4.550 -0.004 0.000 0.293 19 Y C 0.358 176.263 175.900 0.009 0.000 1.195 19 Y CA -0.270 57.837 58.100 0.011 0.000 1.276 19 Y CB -0.097 38.368 38.460 0.008 0.000 1.082 19 Y HN 0.018 nan 8.280 nan 0.000 0.514 20 C N 0.878 120.237 119.300 0.099 0.000 2.411 20 C HA 0.340 4.795 4.460 -0.008 0.000 0.330 20 C C 0.634 175.646 174.990 0.037 0.000 1.224 20 C CA -1.490 57.568 59.018 0.066 0.000 1.770 20 C CB 0.463 28.234 27.740 0.051 0.000 2.297 20 C HN 0.357 nan 8.230 nan 0.000 0.507 21 N N 0.000 118.720 118.700 0.033 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.499 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667