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_Q 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 -0.436 118.164 118.600 -0.000 0.000 2.429 2 c HA -0.001 4.569 4.570 -0.000 0.000 0.277 2 c C 2.704 176.794 174.090 -0.000 0.000 1.262 2 c CA 1.866 58.195 56.329 -0.000 0.000 1.733 2 c CB -1.382 41.128 42.510 -0.000 0.000 2.010 2 c HN 0.618 8.848 8.230 -0.000 0.000 0.483 3 c N 2.052 120.652 118.600 -0.000 0.000 2.536 3 c HA 0.128 4.698 4.570 -0.000 0.000 0.285 3 c C 2.330 176.420 174.090 -0.000 0.000 1.371 3 c CA 0.951 57.280 56.329 -0.000 0.000 1.675 3 c CB -2.239 40.271 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 0.475 116.175 115.700 -0.000 0.000 2.554 4 S HA 0.150 4.620 4.470 -0.000 0.000 0.226 4 S C 0.270 174.870 174.600 -0.000 0.000 0.980 4 S CA -0.555 57.645 58.200 -0.000 0.000 0.939 4 S CB -0.070 63.130 63.200 -0.000 0.000 0.832 4 S HN 0.832 9.142 8.310 -0.000 0.000 0.486 5 R N -0.501 119.999 120.500 -0.000 0.000 2.564 5 R HA 0.558 4.898 4.340 -0.000 0.000 0.284 5 R C -3.016 173.284 176.300 -0.000 0.000 1.031 5 R CA -1.720 54.380 56.100 -0.000 0.000 0.904 5 R CB 0.643 30.943 30.300 -0.000 0.000 1.199 5 R HN -0.175 8.095 8.270 -0.000 0.000 0.443 6 P HA -0.182 4.238 4.420 -0.000 0.000 0.217 6 P C -1.447 175.853 177.300 -0.000 0.000 1.162 6 P CA 1.709 64.809 63.100 -0.000 0.000 0.901 6 P CB -0.616 31.084 31.700 -0.000 0.000 0.793 7 P HA -0.008 4.412 4.420 -0.000 0.000 0.229 7 P C 1.550 178.850 177.300 -0.000 0.000 1.160 7 P CA 0.844 63.944 63.100 -0.000 0.000 0.777 7 P CB -0.479 31.221 31.700 -0.000 0.000 0.814 8 c N -0.477 118.123 118.600 -0.000 0.000 2.486 8 c HA 0.088 4.658 4.570 -0.000 0.000 0.279 8 c C 2.698 176.788 174.090 -0.000 0.000 1.302 8 c CA 0.097 56.426 56.329 -0.000 0.000 1.720 8 c CB -1.535 40.975 42.510 -0.000 0.000 2.030 8 c HN 0.060 8.290 8.230 -0.000 0.000 0.490 9 I N 0.589 121.159 120.570 -0.000 0.000 2.454 9 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 9 I C 2.275 178.392 176.117 -0.000 0.000 1.156 9 I CA 1.244 62.544 61.300 -0.000 0.000 1.433 9 I CB -0.346 37.654 38.000 -0.000 0.000 1.082 9 I HN 0.369 8.579 8.210 -0.000 0.000 0.432 10 L N 0.440 121.663 121.223 -0.000 0.000 2.027 10 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 10 L C 2.233 179.103 176.870 -0.000 0.000 1.074 10 L CA 1.375 56.215 54.840 -0.000 0.000 0.745 10 L CB -0.551 41.508 42.059 -0.000 0.000 0.898 10 L HN 0.291 8.521 8.230 -0.000 0.000 0.433 11 N N -0.077 118.623 118.700 -0.000 0.000 2.396 11 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 11 N C 0.147 175.657 175.510 -0.000 0.000 1.028 11 N CA 0.787 53.837 53.050 -0.000 0.000 0.893 11 N CB -0.044 38.443 38.487 -0.000 0.000 0.967 11 N HN 0.355 8.735 8.380 -0.000 0.000 0.440 12 N N 0.699 119.399 118.700 -0.000 0.000 2.791 12 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 12 N C -2.010 173.500 175.510 -0.000 0.000 1.580 12 N CA -0.932 52.118 53.050 -0.000 0.000 0.809 12 N CB 2.077 40.564 38.487 -0.000 0.000 1.178 12 N HN 0.122 8.502 8.380 -0.000 0.000 0.499 13 P HA -0.136 4.284 4.420 -0.000 0.000 0.215 13 P C 0.713 178.013 177.300 -0.000 0.000 1.157 13 P CA 1.433 64.533 63.100 -0.000 0.000 0.859 13 P CB 0.381 32.081 31.700 -0.000 0.000 0.786 14 D N 1.178 121.578 120.400 -0.000 0.000 2.084 14 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 14 D C 1.611 177.911 176.300 -0.000 0.000 0.985 14 D CA 0.823 54.823 54.000 -0.000 0.000 0.826 14 D CB -1.660 39.140 40.800 -0.000 0.000 0.978 14 D HN 0.151 8.521 8.370 -0.000 0.000 0.456 15 L N 0.446 121.669 121.223 -0.000 0.000 3.163 15 L HA 0.117 4.457 4.340 -0.000 0.000 0.261 15 L C -0.022 176.848 176.870 -0.000 0.000 1.313 15 L CA -0.512 54.328 54.840 -0.000 0.000 1.111 15 L CB -0.866 41.193 42.059 -0.000 0.000 1.511 15 L HN 0.206 8.436 8.230 -0.000 0.000 0.419 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