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_V DATA FIRST_RESID 420 DATA SEQUENCE KKGLIDYYLM 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 0.000 176.450 176.600 -0.249 0.000 0.988 420 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 420 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 421 K N 0.416 120.533 120.400 -0.473 0.000 2.439 421 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 421 K C 1.278 177.818 176.600 -0.100 0.000 1.041 421 K CA 1.032 56.924 56.287 -0.658 0.000 0.970 421 K CB 0.121 32.272 32.500 -0.581 0.000 0.773 421 K HN 0.311 nan 8.250 nan 0.000 0.479 422 G N 0.696 109.471 108.800 -0.043 0.000 3.233 422 G HA2 0.128 4.088 3.960 -0.000 0.000 0.227 422 G HA3 0.128 4.088 3.960 -0.000 0.000 0.227 422 G C 0.120 175.068 174.900 0.080 0.000 1.175 422 G CA -0.145 44.975 45.100 0.034 0.000 0.781 422 G HN 0.006 nan 8.290 nan 0.000 0.542 423 L N 0.561 121.860 121.223 0.127 0.000 2.346 423 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 423 L C 1.112 178.155 176.870 0.288 0.000 1.007 423 L CA -1.134 53.796 54.840 0.150 0.000 0.818 423 L CB 2.083 44.202 42.059 0.100 0.000 1.284 423 L HN -0.104 nan 8.230 nan 0.000 0.424 424 I N 0.992 121.701 120.570 0.231 0.000 2.361 424 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 424 I C 1.869 178.160 176.117 0.290 0.000 1.133 424 I CA 1.166 62.640 61.300 0.289 0.000 1.413 424 I CB -0.469 37.611 38.000 0.134 0.000 1.073 424 I HN 0.735 nan 8.210 nan 0.000 0.424 425 D N 0.276 120.784 120.400 0.180 0.000 2.157 425 D HA -0.313 4.327 4.640 -0.000 0.000 0.191 425 D C 2.012 178.362 176.300 0.083 0.000 1.004 425 D CA 1.755 55.824 54.000 0.115 0.000 0.854 425 D CB -0.457 40.395 40.800 0.086 0.000 0.936 425 D HN 0.397 nan 8.370 nan 0.000 0.446 426 Y N 0.228 120.482 120.300 -0.076 0.000 2.241 426 Y HA -0.291 4.259 4.550 -0.001 0.000 0.286 426 Y C 1.500 177.154 175.900 -0.409 0.000 1.166 426 Y CA 1.574 59.493 58.100 -0.303 0.000 1.203 426 Y CB -0.232 37.922 38.460 -0.511 0.000 0.977 426 Y HN 0.051 nan 8.280 nan 0.000 0.529 427 Y N -0.915 119.451 120.300 0.109 0.000 2.458 427 Y HA 0.234 4.784 4.550 0.001 0.000 0.256 427 Y C 0.497 176.395 175.900 -0.003 0.000 1.159 427 Y CA -0.425 57.704 58.100 0.048 0.000 1.261 427 Y CB 0.052 38.575 38.460 0.106 0.000 1.119 427 Y HN -0.102 nan 8.280 nan 0.000 0.524 428 L N 0.186 121.467 121.223 0.096 0.000 2.448 428 L HA 0.384 4.724 4.340 -0.000 0.000 0.258 428 L C 0.155 177.027 176.870 0.003 0.000 1.104 428 L CA -0.911 53.963 54.840 0.057 0.000 0.800 428 L CB 0.886 42.979 42.059 0.056 0.000 1.241 428 L HN 0.308 nan 8.230 nan 0.000 0.472 429 M N 0.000 119.604 119.600 0.007 0.000 2.572 429 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 429 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 429 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 429 M HN 0.000 nan 8.290 nan 0.000 0.411