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 1kj4_1_P DATA FIRST_RESID 1 DATA SEQUENCE VSQNYPIVQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.080 176.094 -0.023 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 S N 2.194 117.873 115.700 -0.036 0.000 2.506 2 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 2 S C -0.068 174.467 174.600 -0.109 0.000 1.230 2 S CA 0.344 58.509 58.200 -0.060 0.000 1.107 2 S CB 0.022 63.187 63.200 -0.057 0.000 0.942 2 S HN 0.626 nan 8.310 nan 0.000 0.502 3 Q N 4.201 123.917 119.800 -0.140 0.000 2.314 3 Q HA 0.414 4.754 4.340 -0.000 0.000 0.259 3 Q C -0.785 174.944 176.000 -0.451 0.000 0.951 3 Q CA -0.488 55.124 55.803 -0.318 0.000 0.909 3 Q CB 1.084 29.712 28.738 -0.183 0.000 1.236 3 Q HN 0.655 nan 8.270 nan 0.000 0.444 4 N N 3.069 121.384 118.700 -0.642 0.000 2.540 4 N HA 0.171 4.911 4.740 -0.000 0.000 0.275 4 N C -1.456 173.744 175.510 -0.516 0.000 1.053 4 N CA -0.338 52.449 53.050 -0.440 0.000 0.876 4 N CB 1.147 39.502 38.487 -0.219 0.000 1.284 4 N HN 0.522 nan 8.380 nan 0.000 0.518 5 Y N 1.523 121.823 120.300 -0.000 0.000 2.783 5 Y HA 0.276 4.826 4.550 -0.000 0.000 0.382 5 Y C -1.493 174.407 175.900 -0.000 0.000 1.076 5 Y CA -1.749 56.351 58.100 -0.000 0.000 1.530 5 Y CB -0.243 38.217 38.460 -0.000 0.000 1.546 5 Y HN 0.295 nan 8.280 nan 0.000 0.537 6 P HA 0.431 nan 4.420 nan 0.000 0.278 6 P C -0.447 176.895 177.300 0.071 0.000 1.238 6 P CA -0.079 63.059 63.100 0.064 0.000 0.794 6 P CB 2.112 33.828 31.700 0.028 0.000 0.955 7 I N 1.582 122.185 120.570 0.055 0.000 2.608 7 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 7 I C -0.068 176.066 176.117 0.028 0.000 1.049 7 I CA -1.277 60.050 61.300 0.044 0.000 1.063 7 I CB 2.363 40.387 38.000 0.040 0.000 1.248 7 I HN 0.172 nan 8.210 nan 0.000 0.424 8 V N 0.888 120.816 119.914 0.023 0.000 2.888 8 V HA 0.822 4.942 4.120 -0.000 0.000 0.309 8 V C -0.248 175.854 176.094 0.013 0.000 1.114 8 V CA -0.512 61.798 62.300 0.016 0.000 0.940 8 V CB 0.930 32.762 31.823 0.014 0.000 1.021 8 V HN 0.922 nan 8.190 nan 0.000 0.426 9 Q N 0.000 119.806 119.800 0.010 0.000 2.315 9 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 9 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 9 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 9 Q HN 0.000 nan 8.270 nan 0.000 0.481