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 3lm1_1_P DATA FIRST_RESID 2 DATA SEQUENCE RNGKSQSIIV GPWGD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 3 N N 0.064 118.763 118.700 -0.001 0.000 3.091 3 N HA 0.309 5.049 4.740 -0.000 0.000 0.329 3 N C 0.407 175.917 175.510 -0.000 0.000 1.430 3 N CA -0.633 52.416 53.050 -0.001 0.000 0.755 3 N CB 0.987 39.474 38.487 -0.001 0.000 1.626 3 N HN 0.531 nan 8.380 nan 0.000 0.614 4 G N -1.070 107.729 108.800 -0.000 0.000 3.314 4 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.238 4 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.238 4 G C 0.127 175.027 174.900 0.000 0.000 1.184 4 G CA -0.169 44.931 45.100 0.000 0.000 0.806 4 G HN 0.588 nan 8.290 nan 0.000 0.536 5 K N 1.364 121.764 120.400 0.000 0.000 2.262 5 K HA 0.338 4.658 4.320 -0.000 0.000 0.282 5 K C 0.243 176.844 176.600 0.001 0.000 1.066 5 K CA -0.393 55.894 56.287 0.000 0.000 0.901 5 K CB 0.612 33.112 32.500 -0.000 0.000 1.089 5 K HN 0.040 nan 8.250 nan 0.000 0.476 6 S N 3.950 119.651 115.700 0.001 0.000 2.537 6 S HA 0.006 4.476 4.470 -0.000 0.000 0.286 6 S C -0.091 174.510 174.600 0.002 0.000 1.299 6 S CA -0.388 57.813 58.200 0.002 0.000 1.067 6 S CB 0.499 63.701 63.200 0.003 0.000 0.864 6 S HN 0.538 nan 8.310 nan 0.000 0.494 7 Q N 2.500 122.301 119.800 0.002 0.000 2.256 7 Q HA 0.548 4.888 4.340 -0.000 0.000 0.232 7 Q C -0.488 175.514 176.000 0.003 0.000 0.965 7 Q CA -0.283 55.521 55.803 0.002 0.000 0.908 7 Q CB 1.674 30.412 28.738 0.001 0.000 1.209 7 Q HN 0.717 nan 8.270 nan 0.000 0.489 8 S N 0.218 115.920 115.700 0.004 0.000 2.564 8 S HA 0.538 5.007 4.470 -0.000 0.000 0.274 8 S C -0.303 174.301 174.600 0.007 0.000 1.124 8 S CA -0.686 57.518 58.200 0.007 0.000 0.869 8 S CB 1.214 64.419 63.200 0.009 0.000 1.105 8 S HN 0.418 nan 8.310 nan 0.000 0.472 9 I N 2.487 123.064 120.570 0.011 0.000 2.416 9 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 9 I C -0.719 175.408 176.117 0.017 0.000 1.051 9 I CA 0.085 61.392 61.300 0.012 0.000 1.375 9 I CB 0.377 38.388 38.000 0.018 0.000 1.407 9 I HN 0.411 nan 8.210 nan 0.000 0.516 10 I N 6.954 127.529 120.570 0.009 0.000 2.499 10 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 10 I C -0.492 175.620 176.117 -0.008 0.000 1.048 10 I CA -1.004 60.301 61.300 0.009 0.000 1.062 10 I CB 2.065 40.061 38.000 -0.006 0.000 1.238 10 I HN 0.216 nan 8.210 nan 0.000 0.426 11 V N 2.858 122.782 119.914 0.018 0.000 2.364 11 V HA 0.669 4.789 4.120 -0.000 0.000 0.272 11 V C 0.951 176.880 176.094 -0.274 0.000 1.036 11 V CA -0.657 61.624 62.300 -0.033 0.000 0.880 11 V CB 0.408 32.326 31.823 0.159 0.000 0.991 11 V HN 0.921 nan 8.190 nan 0.000 0.460 12 G N 5.804 114.382 108.800 -0.370 0.000 3.455 12 G HA2 0.036 3.996 3.960 -0.000 0.000 0.225 12 G HA3 0.036 3.996 3.960 -0.000 0.000 0.225 12 G C -2.333 172.091 174.900 -0.794 0.000 1.138 12 G CA -0.183 44.611 45.100 -0.510 0.000 0.883 12 G HN 0.796 nan 8.290 nan 0.000 0.527 13 P HA 0.199 nan 4.420 nan 0.000 0.275 13 P C -0.485 176.519 177.300 -0.493 0.000 1.228 13 P CA -0.114 62.769 63.100 -0.363 0.000 0.786 13 P CB 0.669 32.269 31.700 -0.167 0.000 0.927 14 W N 1.251 122.551 121.300 -0.000 0.000 2.587 14 W HA 0.453 5.113 4.660 -0.000 0.000 0.324 14 W C 0.911 177.430 176.519 -0.000 0.000 1.040 14 W CA 0.034 57.379 57.345 -0.000 0.000 1.222 14 W CB 1.769 31.229 29.460 -0.000 0.000 1.381 14 W HN 0.760 nan 8.180 nan 0.000 0.483 15 G N 1.629 110.539 108.800 0.184 0.000 2.176 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 15 G C 0.112 175.046 174.900 0.055 0.000 0.986 15 G CA 0.089 45.255 45.100 0.110 0.000 0.643 15 G HN 0.471 nan 8.290 nan 0.000 0.522 16 D N 0.000 120.416 120.400 0.026 0.000 0.000 16 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 16 D CA 0.000 53.998 54.000 -0.003 0.000 0.000 16 D CB 0.000 40.776 40.800 -0.040 0.000 0.000 16 D HN 0.000 nan 8.370 nan 0.000 0.000