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 3ktp_1_B DATA FIRST_RESID 1384 DATA SEQUENCE NWPPEFHPGV PWKGLQ 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 1384 N HA 0.000 nan 4.740 nan 0.000 0.220 1384 N C 0.000 175.601 175.510 0.152 0.000 1.280 1384 N CA 0.000 53.116 53.050 0.110 0.000 0.885 1384 N CB 0.000 38.541 38.487 0.090 0.000 1.341 1385 W N 2.777 124.091 121.300 0.024 0.000 2.438 1385 W HA 0.727 5.385 4.660 -0.003 0.000 0.324 1385 W C -1.587 174.959 176.519 0.046 0.000 1.119 1385 W CA -0.839 56.527 57.345 0.035 0.000 1.221 1385 W CB 1.080 30.557 29.460 0.029 0.000 1.253 1385 W HN 0.794 nan 8.180 nan 0.000 0.555 1386 P HA 0.318 nan 4.420 nan 0.000 0.279 1386 P C -2.607 174.409 177.300 -0.473 0.000 1.252 1386 P CA -1.355 60.929 63.100 -1.360 0.000 0.811 1386 P CB 0.331 31.197 31.700 -1.390 0.000 1.035 1387 P HA 0.157 nan 4.420 nan 0.000 0.273 1387 P C -0.022 177.380 177.300 0.171 0.000 1.319 1387 P CA 0.092 63.164 63.100 -0.048 0.000 0.885 1387 P CB 0.322 31.929 31.700 -0.155 0.000 1.015 1388 E N 3.168 123.410 120.200 0.070 0.000 2.414 1388 E HA 0.064 4.411 4.350 -0.005 0.000 0.263 1388 E C -1.034 175.607 176.600 0.068 0.000 1.000 1388 E CA -0.455 55.944 56.400 -0.002 0.000 0.914 1388 E CB 0.231 29.855 29.700 -0.127 0.000 0.948 1388 E HN 0.262 nan 8.360 nan 0.000 0.444 1389 F N 5.198 125.056 119.950 -0.153 0.000 2.411 1389 F HA 0.217 4.740 4.527 -0.006 0.000 0.350 1389 F C -0.471 175.133 175.800 -0.326 0.000 1.114 1389 F CA -0.341 57.578 58.000 -0.134 0.000 1.135 1389 F CB 0.631 39.475 39.000 -0.260 0.000 1.120 1389 F HN 0.468 nan 8.300 nan 0.000 0.495 1390 H N 6.159 124.929 119.070 -0.500 0.000 2.646 1390 H HA 0.255 4.808 4.556 -0.005 0.000 0.328 1390 H C -2.417 172.608 175.328 -0.504 0.000 0.998 1390 H CA -1.935 53.922 56.048 -0.317 0.000 1.225 1390 H CB 1.312 30.967 29.762 -0.178 0.000 1.457 1390 H HN 0.372 nan 8.280 nan 0.000 0.505 1391 P HA -0.040 nan 4.420 nan 0.000 0.260 1391 P C 1.111 178.368 177.300 -0.072 0.000 1.172 1391 P CA 1.360 64.430 63.100 -0.049 0.000 0.760 1391 P CB 0.383 32.132 31.700 0.082 0.000 0.773 1392 G N 1.496 110.251 108.800 -0.074 0.000 2.199 1392 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.254 1392 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.254 1392 G C 0.047 174.911 174.900 -0.061 0.000 0.982 1392 G CA -0.104 44.973 45.100 -0.037 0.000 0.632 1392 G HN 0.539 nan 8.290 nan 0.000 0.529 1393 V N 2.208 122.049 119.914 -0.121 0.000 2.394 1393 V HA 0.494 4.611 4.120 -0.005 0.000 0.282 1393 V C -1.615 174.431 176.094 -0.079 0.000 1.031 1393 V CA -1.635 60.611 62.300 -0.090 0.000 0.881 1393 V CB 1.498 33.271 31.823 -0.083 0.000 0.982 1393 V HN 0.129 nan 8.190 nan 0.000 0.451 1394 P HA -0.072 nan 4.420 nan 0.000 0.261 1394 P C -0.536 176.826 177.300 0.103 0.000 1.183 1394 P CA -0.105 63.027 63.100 0.053 0.000 0.761 1394 P CB 0.203 31.926 31.700 0.038 0.000 0.785 1395 W N 5.113 126.398 121.300 -0.024 0.000 2.322 1395 W HA 0.030 4.689 4.660 -0.001 0.000 0.328 1395 W C 1.055 177.592 176.519 0.031 0.000 1.395 1395 W CA -0.184 57.169 57.345 0.014 0.000 1.267 1395 W CB 0.137 29.706 29.460 0.183 0.000 1.259 1395 W HN 0.469 nan 8.180 nan 0.000 0.560 1396 K N 3.387 123.633 120.400 -0.258 0.000 2.218 1396 K HA -0.157 4.160 4.320 -0.005 0.000 0.205 1396 K C 2.079 178.264 176.600 -0.692 0.000 1.046 1396 K CA 1.546 57.614 56.287 -0.365 0.000 0.933 1396 K CB -0.323 32.052 32.500 -0.208 0.000 0.728 1396 K HN 0.748 nan 8.250 nan 0.000 0.454 1397 G N 0.828 108.642 108.800 -1.644 0.000 2.598 1397 G HA2 -0.058 3.899 3.960 -0.005 0.000 0.215 1397 G HA3 -0.058 3.899 3.960 -0.005 0.000 0.215 1397 G C 0.443 174.721 174.900 -1.037 0.000 1.131 1397 G CA -0.050 44.003 45.100 -1.745 0.000 0.785 1397 G HN 0.075 nan 8.290 nan 0.000 0.539 1398 L N 0.692 121.519 121.223 -0.660 0.000 2.410 1398 L HA 0.339 4.676 4.340 -0.005 0.000 0.273 1398 L C 0.463 177.246 176.870 -0.144 0.000 1.152 1398 L CA -0.374 54.353 54.840 -0.187 0.000 0.855 1398 L CB 1.121 43.187 42.059 0.011 0.000 1.129 1398 L HN 0.130 nan 8.230 nan 0.000 0.463 1399 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 1399 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 1399 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1399 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 1399 Q HN 0.000 nan 8.270 nan 0.000 0.481