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 1zgy_1_B DATA FIRST_RESID 118 DATA SEQUENCE PSILKKILLE EP 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 118 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 118 P C 0.000 177.300 177.300 -0.000 0.000 1.155 118 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 118 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 119 S N 0.863 116.563 115.700 -0.000 0.000 2.430 119 S HA 0.340 4.810 4.470 -0.000 0.000 0.282 119 S C 1.371 175.971 174.600 -0.000 0.000 1.186 119 S CA -0.515 57.684 58.200 -0.000 0.000 1.060 119 S CB -0.215 62.985 63.200 -0.000 0.000 0.966 119 S HN 0.140 8.450 8.310 -0.000 0.000 0.501 120 I N 5.287 125.857 120.570 -0.000 0.000 2.353 120 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 120 I C 2.042 178.159 176.117 -0.000 0.000 1.119 120 I CA 0.921 62.221 61.300 -0.000 0.000 1.417 120 I CB -0.184 37.816 38.000 -0.000 0.000 1.078 120 I HN 0.631 8.841 8.210 -0.000 0.000 0.421 121 L N 0.683 121.906 121.223 -0.000 0.000 2.042 121 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 121 L C 2.629 179.499 176.870 -0.000 0.000 1.076 121 L CA 1.562 56.402 54.840 -0.000 0.000 0.749 121 L CB -0.541 41.518 42.059 -0.000 0.000 0.893 121 L HN 0.205 8.435 8.230 -0.000 0.000 0.432 122 K N 0.329 120.729 120.400 -0.000 0.000 2.063 122 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 122 K C 2.142 178.742 176.600 -0.000 0.000 1.048 122 K CA 1.480 57.767 56.287 -0.000 0.000 0.928 122 K CB 0.081 32.581 32.500 -0.000 0.000 0.713 122 K HN 0.206 8.456 8.250 -0.000 0.000 0.442 123 K N 0.297 120.697 120.400 -0.000 0.000 2.057 123 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 123 K C 2.073 178.673 176.600 -0.000 0.000 1.049 123 K CA 1.536 57.823 56.287 -0.000 0.000 0.931 123 K CB -0.136 32.364 32.500 -0.000 0.000 0.714 123 K HN 0.182 8.432 8.250 -0.000 0.000 0.440 124 I N 1.113 121.683 120.570 -0.000 0.000 2.315 124 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 124 I C 2.151 178.268 176.117 -0.000 0.000 1.117 124 I CA 1.065 62.365 61.300 -0.000 0.000 1.404 124 I CB -0.198 37.802 38.000 -0.000 0.000 1.071 124 I HN 0.125 8.335 8.210 -0.000 0.000 0.419 125 L N 0.077 121.300 121.223 -0.000 0.000 2.141 125 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 125 L C 2.305 179.175 176.870 -0.000 0.000 1.094 125 L CA 1.122 55.962 54.840 -0.000 0.000 0.763 125 L CB -0.214 41.845 42.059 -0.000 0.000 0.908 125 L HN 0.257 8.487 8.230 -0.000 0.000 0.437 126 L N -0.555 120.668 121.223 -0.000 0.000 2.418 126 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 126 L C 1.135 178.005 176.870 -0.000 0.000 1.125 126 L CA -0.081 54.759 54.840 -0.000 0.000 0.835 126 L CB -0.347 41.712 42.059 -0.000 0.000 0.953 126 L HN 0.313 8.543 8.230 -0.000 0.000 0.454 127 E N 1.033 121.233 120.200 -0.000 0.000 2.373 127 E HA 0.040 4.390 4.350 -0.000 0.000 0.267 127 E C -0.622 175.978 176.600 -0.000 0.000 1.032 127 E CA -0.651 55.749 56.400 -0.000 0.000 0.889 127 E CB 0.510 30.210 29.700 -0.000 0.000 0.984 127 E HN 0.040 8.400 8.360 -0.000 0.000 0.425 128 E N 3.683 123.883 120.200 -0.000 0.000 2.493 128 E HA 0.076 4.426 4.350 -0.000 0.000 0.255 128 E C -1.641 174.960 176.600 -0.000 0.000 0.999 128 E CA -0.970 55.430 56.400 -0.000 0.000 0.934 128 E CB -0.593 29.107 29.700 -0.000 0.000 0.940 128 E HN 0.439 8.799 8.360 -0.000 0.000 0.473 129 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 129 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 129 P CB 0.000 31.700 31.700 -0.000 0.000 0.726