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 2uz6_1_N DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 c N -0.391 118.209 118.600 -0.000 0.000 2.413 2 c HA -0.067 4.503 4.570 -0.000 0.000 0.276 2 c C 2.707 176.797 174.090 -0.000 0.000 1.236 2 c CA 1.841 58.170 56.329 -0.000 0.000 1.735 2 c CB -1.277 41.233 42.510 -0.000 0.000 2.031 2 c HN 0.684 8.914 8.230 -0.000 0.000 0.474 3 c N 1.898 120.498 118.600 -0.000 0.000 2.536 3 c HA 0.150 4.720 4.570 -0.000 0.000 0.285 3 c C 2.298 176.388 174.090 -0.000 0.000 1.371 3 c CA 0.881 57.211 56.329 -0.000 0.000 1.675 3 c CB -2.289 40.221 42.510 -0.000 0.000 1.689 3 c HN 0.871 9.101 8.230 -0.000 0.000 0.589 4 S N 0.324 116.024 115.700 -0.000 0.000 2.559 4 S HA 0.131 4.601 4.470 -0.000 0.000 0.226 4 S C 0.332 174.932 174.600 -0.000 0.000 1.000 4 S CA -0.534 57.666 58.200 -0.000 0.000 0.948 4 S CB 0.003 63.203 63.200 -0.000 0.000 0.870 4 S HN 0.818 9.128 8.310 -0.000 0.000 0.497 5 R N -0.056 120.444 120.500 -0.000 0.000 2.514 5 R HA 0.536 4.876 4.340 -0.000 0.000 0.296 5 R C -2.973 173.327 176.300 -0.000 0.000 1.012 5 R CA -1.765 54.335 56.100 -0.000 0.000 0.897 5 R CB 0.858 31.159 30.300 -0.000 0.000 1.184 5 R HN -0.168 8.102 8.270 -0.000 0.000 0.440 6 P HA -0.203 4.217 4.420 -0.000 0.000 0.219 6 P C -1.389 175.911 177.300 -0.000 0.000 1.158 6 P CA 1.727 64.827 63.100 -0.000 0.000 0.895 6 P CB -0.609 31.091 31.700 -0.000 0.000 0.792 7 P HA -0.026 4.394 4.420 -0.000 0.000 0.225 7 P C 1.596 178.896 177.300 -0.000 0.000 1.156 7 P CA 0.902 64.002 63.100 -0.000 0.000 0.787 7 P CB -0.462 31.238 31.700 -0.000 0.000 0.802 8 c N -0.514 118.085 118.600 -0.000 0.000 2.505 8 c HA 0.081 4.651 4.570 -0.000 0.000 0.279 8 c C 2.737 176.827 174.090 -0.000 0.000 1.316 8 c CA 0.028 56.357 56.329 -0.000 0.000 1.720 8 c CB -1.533 40.977 42.510 -0.000 0.000 2.050 8 c HN 0.048 8.278 8.230 -0.000 0.000 0.493 9 I N 0.812 121.382 120.570 -0.000 0.000 2.264 9 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 9 I C 2.356 178.473 176.117 -0.000 0.000 1.111 9 I CA 1.266 62.566 61.300 -0.000 0.000 1.382 9 I CB -0.553 37.447 38.000 -0.000 0.000 1.060 9 I HN 0.323 8.533 8.210 -0.000 0.000 0.418 10 L N 0.886 122.109 121.223 -0.000 0.000 2.141 10 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 10 L C 1.998 178.868 176.870 -0.000 0.000 1.094 10 L CA 1.843 56.683 54.840 -0.000 0.000 0.763 10 L CB -0.651 41.408 42.059 -0.000 0.000 0.908 10 L HN 0.212 8.442 8.230 -0.000 0.000 0.437 11 N N -0.235 118.465 118.700 -0.000 0.000 2.424 11 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 11 N C -0.161 175.349 175.510 -0.000 0.000 1.060 11 N CA 0.442 53.492 53.050 -0.000 0.000 0.901 11 N CB 0.031 38.518 38.487 -0.000 0.000 0.979 11 N HN 0.415 8.795 8.380 -0.000 0.000 0.451 12 N N 0.891 119.591 118.700 -0.000 0.000 2.765 12 N HA 0.173 4.913 4.740 -0.000 0.000 0.277 12 N C -2.049 173.461 175.510 -0.000 0.000 1.750 12 N CA -0.922 52.128 53.050 -0.000 0.000 0.827 12 N CB 2.102 40.589 38.487 -0.000 0.000 1.200 12 N HN 0.125 8.505 8.380 -0.000 0.000 0.494 13 P HA -0.111 4.309 4.420 -0.000 0.000 0.214 13 P C 0.936 178.236 177.300 -0.000 0.000 1.162 13 P CA 1.364 64.464 63.100 -0.000 0.000 0.874 13 P CB 0.304 32.004 31.700 -0.000 0.000 0.784 14 D N 0.562 120.962 120.400 -0.000 0.000 2.144 14 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 14 D C 2.019 178.319 176.300 -0.000 0.000 0.978 14 D CA 0.956 54.956 54.000 -0.000 0.000 0.833 14 D CB -1.345 39.455 40.800 -0.000 0.000 0.961 14 D HN 0.223 8.593 8.370 -0.000 0.000 0.470 15 L N -0.133 121.090 121.223 -0.000 0.000 2.610 15 L HA 0.084 4.424 4.340 -0.000 0.000 0.232 15 L C 1.144 178.014 176.870 -0.000 0.000 1.149 15 L CA -0.308 54.532 54.840 -0.000 0.000 0.872 15 L CB -0.021 42.038 42.059 -0.000 0.000 0.992 15 L HN 0.093 8.323 8.230 -0.000 0.000 0.447 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568