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 2zvm_1_U DATA FIRST_RESID 420 DATA SEQUENCE KKGLIDYYLM PSL 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 420 K HA 0.000 nan 4.320 nan 0.000 0.191 420 K C 0.000 176.447 176.600 -0.254 0.000 0.988 420 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 420 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 421 K N 1.223 121.327 120.400 -0.494 0.000 2.362 421 K HA 0.005 4.325 4.320 0.000 0.000 0.200 421 K C 1.491 178.045 176.600 -0.077 0.000 1.046 421 K CA 1.250 57.152 56.287 -0.642 0.000 0.952 421 K CB 0.080 32.224 32.500 -0.593 0.000 0.753 421 K HN 0.302 nan 8.250 nan 0.000 0.466 422 G N 0.736 109.514 108.800 -0.036 0.000 3.088 422 G HA2 0.106 4.066 3.960 0.000 0.000 0.212 422 G HA3 0.106 4.066 3.960 0.000 0.000 0.212 422 G C 0.185 175.139 174.900 0.090 0.000 1.173 422 G CA -0.114 45.011 45.100 0.042 0.000 0.779 422 G HN 0.012 nan 8.290 nan 0.000 0.540 423 L N 0.574 121.875 121.223 0.130 0.000 2.346 423 L HA 0.374 4.714 4.340 0.000 0.000 0.276 423 L C 1.182 178.212 176.870 0.267 0.000 1.006 423 L CA -1.169 53.758 54.840 0.144 0.000 0.817 423 L CB 2.053 44.167 42.059 0.091 0.000 1.272 423 L HN -0.124 nan 8.230 nan 0.000 0.421 424 I N 1.215 121.914 120.570 0.214 0.000 2.208 424 I HA -0.261 3.909 4.170 0.000 0.000 0.245 424 I C 1.627 177.905 176.117 0.269 0.000 1.097 424 I CA 1.600 63.054 61.300 0.257 0.000 1.363 424 I CB -0.611 37.465 38.000 0.128 0.000 1.051 424 I HN 0.764 nan 8.210 nan 0.000 0.413 425 D N -0.027 120.472 120.400 0.164 0.000 2.218 425 D HA -0.310 4.330 4.640 0.000 0.000 0.194 425 D C 2.061 178.411 176.300 0.084 0.000 1.007 425 D CA 1.476 55.539 54.000 0.106 0.000 0.879 425 D CB -0.515 40.330 40.800 0.075 0.000 0.918 425 D HN 0.412 nan 8.370 nan 0.000 0.449 426 Y N -0.626 119.633 120.300 -0.068 0.000 2.274 426 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 426 Y C 1.092 176.765 175.900 -0.377 0.000 1.145 426 Y CA 1.312 59.225 58.100 -0.311 0.000 1.203 426 Y CB -0.061 38.035 38.460 -0.608 0.000 0.984 426 Y HN 0.101 nan 8.280 nan 0.000 0.533 427 Y N -0.916 119.428 120.300 0.074 0.000 2.449 427 Y HA 0.238 4.789 4.550 0.000 0.000 0.254 427 Y C 0.495 176.384 175.900 -0.019 0.000 1.140 427 Y CA -0.476 57.636 58.100 0.021 0.000 1.272 427 Y CB 0.059 38.579 38.460 0.100 0.000 1.114 427 Y HN -0.160 nan 8.280 nan 0.000 0.525 428 L N 0.688 121.972 121.223 0.102 0.000 2.453 428 L HA 0.218 4.558 4.340 0.000 0.000 0.261 428 L C 0.180 177.052 176.870 0.003 0.000 1.179 428 L CA -0.491 54.384 54.840 0.058 0.000 0.813 428 L CB 0.594 42.683 42.059 0.050 0.000 1.110 428 L HN 0.082 nan 8.230 nan 0.000 0.466 429 M N 2.611 122.214 119.600 0.005 0.000 2.238 429 M HA 0.157 4.637 4.480 0.000 0.000 0.350 429 M C -1.940 174.347 176.300 -0.021 0.000 1.321 429 M CA -1.490 53.803 55.300 -0.011 0.000 1.097 429 M CB -0.095 32.503 32.600 -0.003 0.000 1.713 429 M HN 0.316 nan 8.290 nan 0.000 0.455 430 P HA 0.186 nan 4.420 nan 0.000 0.276 430 P C -0.950 176.302 177.300 -0.080 0.000 1.253 430 P CA -0.323 62.749 63.100 -0.046 0.000 0.766 430 P CB 0.445 32.118 31.700 -0.045 0.000 0.845 431 S N 2.497 118.149 115.700 -0.081 0.000 2.552 431 S HA 0.104 4.574 4.470 0.000 0.000 0.289 431 S C 0.560 175.013 174.600 -0.245 0.000 1.304 431 S CA -0.465 57.649 58.200 -0.143 0.000 1.063 431 S CB 0.258 63.416 63.200 -0.069 0.000 0.848 431 S HN 0.470 nan 8.310 nan 0.000 0.499 432 L N 0.000 120.934 121.223 -0.481 0.000 0.000 432 L HA 0.000 4.340 4.340 0.000 0.000 0.000 432 L CA 0.000 54.468 54.840 -0.620 0.000 0.000 432 L CB 0.000 41.545 42.059 -0.857 0.000 0.000 432 L HN 0.000 nan 8.230 nan 0.000 0.000