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_W DATA FIRST_RESID 421 DATA SEQUENCE KGLIDYYLM 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 421 K HA 0.000 nan 4.320 nan 0.000 0.191 421 K C 0.000 176.509 176.600 -0.151 0.000 0.988 421 K CA 0.000 55.933 56.287 -0.590 0.000 0.838 421 K CB 0.000 32.133 32.500 -0.611 0.000 1.064 422 G N 1.913 110.689 108.800 -0.040 0.000 3.448 422 G HA2 0.306 4.266 3.960 -0.000 0.000 0.261 422 G HA3 0.306 4.266 3.960 -0.000 0.000 0.261 422 G C -0.190 174.762 174.900 0.086 0.000 1.173 422 G CA -0.046 45.080 45.100 0.044 0.000 0.835 422 G HN -0.053 nan 8.290 nan 0.000 0.534 423 L N 0.189 121.485 121.223 0.123 0.000 2.354 423 L HA 0.393 4.732 4.340 -0.000 0.000 0.269 423 L C 1.092 178.120 176.870 0.263 0.000 1.005 423 L CA -1.204 53.721 54.840 0.142 0.000 0.819 423 L CB 2.036 44.150 42.059 0.093 0.000 1.311 423 L HN -0.105 nan 8.230 nan 0.000 0.423 424 I N 0.915 121.622 120.570 0.228 0.000 2.286 424 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 424 I C 1.629 177.905 176.117 0.266 0.000 1.115 424 I CA 1.417 62.894 61.300 0.295 0.000 1.392 424 I CB -0.740 37.353 38.000 0.154 0.000 1.065 424 I HN 0.733 nan 8.210 nan 0.000 0.418 425 D N 0.323 120.812 120.400 0.147 0.000 2.170 425 D HA -0.315 4.324 4.640 -0.000 0.000 0.193 425 D C 2.089 178.405 176.300 0.027 0.000 1.004 425 D CA 1.465 55.510 54.000 0.075 0.000 0.860 425 D CB -0.596 40.233 40.800 0.047 0.000 0.931 425 D HN 0.362 nan 8.370 nan 0.000 0.448 426 Y N -0.484 119.732 120.300 -0.140 0.000 2.228 426 Y HA -0.307 4.243 4.550 -0.000 0.000 0.285 426 Y C 1.042 176.671 175.900 -0.451 0.000 1.178 426 Y CA 1.464 59.329 58.100 -0.391 0.000 1.202 426 Y CB -0.098 37.937 38.460 -0.709 0.000 0.974 426 Y HN 0.123 nan 8.280 nan 0.000 0.527 427 Y N -1.294 119.057 120.300 0.085 0.000 2.467 427 Y HA 0.271 4.821 4.550 -0.000 0.000 0.250 427 Y C 0.396 176.295 175.900 -0.002 0.000 1.155 427 Y CA -0.501 57.632 58.100 0.055 0.000 1.249 427 Y CB 0.116 38.648 38.460 0.120 0.000 1.146 427 Y HN -0.142 nan 8.280 nan 0.000 0.524 428 L N 0.737 122.011 121.223 0.085 0.000 2.439 428 L HA 0.414 4.754 4.340 -0.000 0.000 0.259 428 L C 0.069 176.937 176.870 -0.003 0.000 1.129 428 L CA -0.506 54.365 54.840 0.051 0.000 0.803 428 L CB 1.422 43.510 42.059 0.047 0.000 1.161 428 L HN 0.168 nan 8.230 nan 0.000 0.462 429 M N 0.000 119.601 119.600 0.002 0.000 2.572 429 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 429 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 429 M CB 0.000 32.603 32.600 0.005 0.000 1.302 429 M HN 0.000 nan 8.290 nan 0.000 0.411