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 2xu7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRRKQSNPRQ IK 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 R N 2.748 123.248 120.500 -0.000 0.000 2.193 3 R HA 0.108 4.448 4.340 -0.000 0.000 0.229 3 R C 1.735 178.035 176.300 -0.000 0.000 1.110 3 R CA 1.299 57.399 56.100 -0.000 0.000 0.988 3 R CB 0.014 30.314 30.300 -0.000 0.000 0.871 3 R HN 0.596 8.866 8.270 -0.000 0.000 0.458 4 R N 0.051 120.551 120.500 -0.000 0.000 2.282 4 R HA 0.067 4.407 4.340 -0.000 0.000 0.195 4 R C -0.125 176.175 176.300 -0.000 0.000 0.909 4 R CA 0.464 56.565 56.100 -0.000 0.000 1.039 4 R CB 0.561 30.861 30.300 -0.000 0.000 1.015 4 R HN 0.137 8.407 8.270 -0.000 0.000 0.513 5 K N 0.917 121.317 120.400 -0.000 0.000 2.502 5 K HA 0.196 4.516 4.320 -0.000 0.000 0.257 5 K C -0.904 175.696 176.600 -0.000 0.000 0.938 5 K CA -0.975 55.312 56.287 -0.000 0.000 0.819 5 K CB 1.669 34.169 32.500 -0.000 0.000 1.333 5 K HN -0.154 8.096 8.250 -0.000 0.000 0.434 6 Q N 0.818 120.618 119.800 -0.000 0.000 2.417 6 Q HA 0.113 4.453 4.340 -0.000 0.000 0.241 6 Q C 0.240 176.240 176.000 -0.000 0.000 1.008 6 Q CA 0.070 55.873 55.803 -0.000 0.000 0.901 6 Q CB 1.166 29.904 28.738 -0.000 0.000 1.259 6 Q HN 0.826 9.096 8.270 -0.000 0.000 0.489 7 S N 1.307 117.007 115.700 -0.000 0.000 2.458 7 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 7 S C -0.032 174.568 174.600 -0.000 0.000 1.019 7 S CA 0.525 58.725 58.200 -0.000 0.000 0.937 7 S CB -0.091 63.109 63.200 -0.000 0.000 0.788 7 S HN 0.748 9.058 8.310 -0.000 0.000 0.511 8 N N 2.350 121.050 118.700 -0.000 0.000 2.791 8 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 8 N C -3.197 172.313 175.510 -0.000 0.000 1.580 8 N CA -1.080 51.970 53.050 -0.000 0.000 0.809 8 N CB 1.136 39.623 38.487 -0.000 0.000 1.178 8 N HN 0.225 8.605 8.380 -0.000 0.000 0.499 9 P HA 0.017 4.437 4.420 -0.000 0.000 0.265 9 P C -0.062 177.238 177.300 -0.000 0.000 1.187 9 P CA -0.223 62.877 63.100 -0.000 0.000 0.766 9 P CB 0.495 32.194 31.700 -0.000 0.000 0.820 10 R N 1.844 122.344 120.500 -0.000 0.000 2.474 10 R HA 0.452 4.792 4.340 -0.000 0.000 0.295 10 R C -0.338 175.962 176.300 -0.000 0.000 0.980 10 R CA -0.981 55.119 56.100 -0.000 0.000 0.934 10 R CB 0.252 30.552 30.300 -0.000 0.000 1.101 10 R HN 0.676 8.946 8.270 -0.000 0.000 0.469 11 Q N 1.226 121.026 119.800 -0.000 0.000 2.235 11 Q HA 0.448 4.788 4.340 -0.000 0.000 0.250 11 Q C -0.684 175.316 176.000 -0.000 0.000 0.909 11 Q CA -0.536 55.267 55.803 -0.000 0.000 0.910 11 Q CB 1.078 29.816 28.738 -0.000 0.000 1.223 11 Q HN 0.798 9.068 8.270 -0.000 0.000 0.432 12 I N 4.536 125.106 120.570 -0.000 0.000 2.388 12 I HA 0.261 4.431 4.170 -0.000 0.000 0.281 12 I C -0.081 176.036 176.117 -0.000 0.000 1.046 12 I CA -0.581 60.719 61.300 -0.000 0.000 1.187 12 I CB 0.991 38.991 38.000 -0.000 0.000 1.351 12 I HN 0.572 8.782 8.210 -0.000 0.000 0.472 13 K N 0.000 120.400 120.400 -0.000 0.000 2.780 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 13 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 13 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 13 K HN 0.000 8.250 8.250 -0.000 0.000 0.543