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 3gz1_1_Q DATA FIRST_RESID 63 DATA SEQUENCE LIPELKAPKS 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 63 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 63 L C 0.000 176.870 176.870 -0.000 0.000 1.165 63 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 63 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 64 I N 2.663 123.233 120.570 -0.000 0.000 2.322 64 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 64 I C -1.857 174.260 176.117 -0.000 0.000 1.060 64 I CA -1.486 59.814 61.300 -0.000 0.000 1.309 64 I CB 0.599 38.599 38.000 -0.000 0.000 1.415 64 I HN 0.222 8.432 8.210 -0.000 0.000 0.492 65 P HA 0.043 4.463 4.420 -0.000 0.000 0.269 65 P C -0.927 176.373 177.300 -0.000 0.000 1.217 65 P CA -0.214 62.886 63.100 -0.000 0.000 0.783 65 P CB 0.392 32.092 31.700 -0.000 0.000 0.898 66 E N 1.654 121.854 120.200 -0.000 0.000 2.113 66 E HA 0.368 4.718 4.350 -0.000 0.000 0.273 66 E C -0.795 175.805 176.600 -0.000 0.000 0.924 66 E CA -0.924 55.476 56.400 -0.000 0.000 0.764 66 E CB 0.842 30.542 29.700 -0.000 0.000 1.104 66 E HN 0.133 8.493 8.360 -0.000 0.000 0.406 67 L N 2.891 124.114 121.223 -0.000 0.000 2.418 67 L HA 0.156 4.496 4.340 -0.000 0.000 0.265 67 L C 0.374 177.244 176.870 -0.000 0.000 1.143 67 L CA -0.275 54.565 54.840 -0.000 0.000 0.809 67 L CB 0.529 42.588 42.059 -0.000 0.000 1.124 67 L HN 0.511 8.741 8.230 -0.000 0.000 0.456 68 K N 2.514 122.914 120.400 -0.000 0.000 2.448 68 K HA 0.433 4.753 4.320 -0.000 0.000 0.278 68 K C -0.397 176.204 176.600 -0.000 0.000 1.009 68 K CA 0.168 56.455 56.287 -0.000 0.000 0.995 68 K CB 0.582 33.082 32.500 -0.000 0.000 0.917 68 K HN 0.630 8.880 8.250 -0.000 0.000 0.481 69 A N 5.506 128.326 122.820 -0.000 0.000 2.407 69 A HA 0.361 4.681 4.320 -0.000 0.000 0.248 69 A C -1.831 175.753 177.584 -0.000 0.000 1.082 69 A CA -1.240 50.797 52.037 -0.000 0.000 0.785 69 A CB -0.599 18.401 19.000 -0.000 0.000 1.020 69 A HN 0.873 9.023 8.150 -0.000 0.000 0.489 70 P HA 0.182 4.602 4.420 -0.000 0.000 0.274 70 P C -0.947 176.353 177.300 -0.000 0.000 1.264 70 P CA -0.077 63.023 63.100 -0.000 0.000 0.795 70 P CB 0.194 31.893 31.700 -0.000 0.000 1.064 71 K N -2.162 118.238 120.400 -0.000 0.000 3.131 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.259 71 K C 0.047 176.647 176.600 -0.000 0.000 1.223 71 K CA 0.152 56.439 56.287 -0.000 0.000 0.773 71 K CB -2.454 30.046 32.500 -0.000 0.000 1.452 71 K HN 0.651 8.901 8.250 -0.000 0.000 0.503 72 S N 0.000 115.700 115.700 -0.000 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 72 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 72 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 72 S HN 0.000 8.310 8.310 -0.000 0.000 0.517