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 2p1n_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVVGWPPVRN YRK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.033 176.000 0.054 0.000 1.003 1 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 2 V N 0.656 120.621 119.914 0.085 0.000 2.472 2 V HA 0.468 4.588 4.120 0.000 0.000 0.290 2 V C 0.837 177.005 176.094 0.124 0.000 1.037 2 V CA -0.991 61.359 62.300 0.083 0.000 0.908 2 V CB 1.890 33.736 31.823 0.037 0.000 0.985 2 V HN 0.415 nan 8.190 nan 0.000 0.454 3 V N 4.438 124.407 119.914 0.091 0.000 2.529 3 V HA 0.392 4.512 4.120 0.000 0.000 0.292 3 V C 1.476 177.647 176.094 0.130 0.000 1.028 3 V CA 1.578 63.933 62.300 0.092 0.000 1.074 3 V CB 0.328 32.188 31.823 0.062 0.000 0.958 3 V HN 1.347 nan 8.190 nan 0.000 0.481 4 G N 3.882 112.756 108.800 0.122 0.000 2.168 4 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 4 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 4 G C -0.007 175.020 174.900 0.212 0.000 0.977 4 G CA 0.351 45.527 45.100 0.127 0.000 0.659 4 G HN 0.712 nan 8.290 nan 0.000 0.533 5 W N 1.085 122.389 121.300 0.006 0.000 2.702 5 W HA 0.554 5.214 4.660 0.000 0.000 0.331 5 W C -2.297 174.225 176.519 0.006 0.000 1.049 5 W CA -1.878 55.470 57.345 0.005 0.000 1.230 5 W CB 1.997 31.459 29.460 0.004 0.000 1.408 5 W HN 0.040 nan 8.180 nan 0.000 0.492 6 P HA 0.250 nan 4.420 nan 0.000 0.276 6 P C -2.573 174.262 177.300 -0.776 0.000 1.261 6 P CA -1.349 60.966 63.100 -1.308 0.000 0.800 6 P CB 0.216 31.452 31.700 -0.773 0.000 1.066 7 P HA 0.142 nan 4.420 nan 0.000 0.245 7 P C -0.665 176.474 177.300 -0.269 0.000 1.740 7 P CA -0.198 62.659 63.100 -0.405 0.000 1.125 7 P CB 0.060 31.558 31.700 -0.336 0.000 1.747 8 V N 0.668 120.460 119.914 -0.202 0.000 3.155 8 V HA 0.545 4.665 4.120 0.000 0.000 0.313 8 V C 1.053 177.079 176.094 -0.113 0.000 1.162 8 V CA -1.074 61.134 62.300 -0.152 0.000 1.048 8 V CB 2.638 34.373 31.823 -0.147 0.000 1.092 8 V HN 0.056 nan 8.190 nan 0.000 0.447 9 R N -0.329 120.104 120.500 -0.111 0.000 2.290 9 R HA 0.253 4.593 4.340 0.000 0.000 0.197 9 R C 0.071 176.270 176.300 -0.167 0.000 0.913 9 R CA -0.120 55.908 56.100 -0.121 0.000 1.040 9 R CB -0.095 30.135 30.300 -0.117 0.000 0.992 9 R HN 0.841 nan 8.270 nan 0.000 0.500 10 N N 0.430 119.043 118.700 -0.146 0.000 2.273 10 N HA -0.114 4.626 4.740 0.000 0.000 0.227 10 N C -0.600 174.855 175.510 -0.091 0.000 1.292 10 N CA 0.609 53.571 53.050 -0.147 0.000 0.875 10 N CB 0.207 38.654 38.487 -0.068 0.000 1.105 10 N HN 0.068 nan 8.380 nan 0.000 0.434 11 Y N 0.346 120.635 120.300 -0.017 0.000 2.319 11 Y HA 0.123 4.673 4.550 -0.000 0.000 0.328 11 Y C 0.688 176.583 175.900 -0.009 0.000 1.133 11 Y CA -0.525 57.569 58.100 -0.011 0.000 1.265 11 Y CB 0.781 39.236 38.460 -0.008 0.000 1.218 11 Y HN 0.635 nan 8.280 nan 0.000 0.508 12 R N 1.422 122.043 120.500 0.201 0.000 3.193 12 R HA -0.159 4.181 4.340 0.000 0.000 0.265 12 R C -1.530 174.810 176.300 0.067 0.000 1.067 12 R CA 0.649 56.809 56.100 0.101 0.000 0.707 12 R CB -1.888 28.451 30.300 0.065 0.000 1.251 12 R HN 0.571 nan 8.270 nan 0.000 0.401 13 K N 0.000 120.437 120.400 0.062 0.000 0.000 13 K HA 0.000 4.320 4.320 0.000 0.000 0.000 13 K CA 0.000 56.318 56.287 0.052 0.000 0.000 13 K CB 0.000 32.527 32.500 0.045 0.000 0.000 13 K HN 0.000 nan 8.250 nan 0.000 0.000