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 1jpp_1_D DATA FIRST_RESID 1021 DATA SEQUENCE LDTPINYSLK YSDE 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 1021 L HA 0.000 nan 4.340 nan 0.000 0.249 1021 L C 0.000 176.866 176.870 -0.007 0.000 1.165 1021 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 1021 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 1022 D N 1.533 121.929 120.400 -0.007 0.000 4.028 1022 D HA -0.105 4.535 4.640 -0.000 0.000 0.233 1022 D C -0.870 175.423 176.300 -0.011 0.000 1.080 1022 D CA 1.152 55.148 54.000 -0.006 0.000 1.181 1022 D CB -0.856 39.941 40.800 -0.003 0.000 0.815 1022 D HN 0.500 nan 8.370 nan 0.000 0.401 1023 T N 3.096 117.640 114.554 -0.016 0.000 2.770 1023 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 1023 T C -1.614 173.062 174.700 -0.039 0.000 0.988 1023 T CA -1.096 60.988 62.100 -0.026 0.000 0.957 1023 T CB 1.635 70.485 68.868 -0.029 0.000 0.930 1023 T HN 0.024 nan 8.240 nan 0.000 0.443 1024 P HA 0.401 nan 4.420 nan 0.000 0.270 1024 P C -0.833 176.390 177.300 -0.128 0.000 1.223 1024 P CA -0.455 62.605 63.100 -0.066 0.000 0.785 1024 P CB 0.545 32.215 31.700 -0.050 0.000 0.923 1025 I N 1.430 121.870 120.570 -0.218 0.000 2.439 1025 I HA 0.176 4.346 4.170 -0.000 0.000 0.283 1025 I C 0.295 176.091 176.117 -0.535 0.000 1.023 1025 I CA -0.548 60.506 61.300 -0.409 0.000 1.100 1025 I CB 1.286 38.919 38.000 -0.611 0.000 1.238 1025 I HN 0.369 nan 8.210 nan 0.000 0.445 1026 N N 5.744 124.241 118.700 -0.340 0.000 2.400 1026 N HA 0.018 4.758 4.740 -0.000 0.000 0.278 1026 N C 0.358 175.688 175.510 -0.300 0.000 1.247 1026 N CA 0.149 53.057 53.050 -0.237 0.000 0.970 1026 N CB 0.384 38.790 38.487 -0.134 0.000 1.312 1026 N HN 0.543 nan 8.380 nan 0.000 0.488 1027 Y N 1.367 121.582 120.300 -0.142 0.000 2.509 1027 Y HA -0.166 4.384 4.550 -0.000 0.000 0.293 1027 Y C 2.606 178.374 175.900 -0.220 0.000 1.133 1027 Y CA 0.628 58.575 58.100 -0.254 0.000 1.283 1027 Y CB 0.236 38.536 38.460 -0.267 0.000 1.001 1027 Y HN 0.623 nan 8.280 nan 0.000 0.555 1028 S N 0.080 115.785 115.700 0.007 0.000 2.368 1028 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 1028 S C 1.787 176.394 174.600 0.012 0.000 1.030 1028 S CA 1.186 59.395 58.200 0.015 0.000 0.999 1028 S CB -0.793 62.415 63.200 0.013 0.000 0.844 1028 S HN 0.502 nan 8.310 nan 0.000 0.459 1029 L N 1.017 122.229 121.223 -0.018 0.000 2.240 1029 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 1029 L C 3.220 180.106 176.870 0.027 0.000 1.106 1029 L CA 1.193 56.033 54.840 -0.001 0.000 0.793 1029 L CB -0.728 41.318 42.059 -0.022 0.000 0.927 1029 L HN 0.558 nan 8.230 nan 0.000 0.446 1030 K N -0.224 120.168 120.400 -0.012 0.000 2.288 1030 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 1030 K C 1.010 177.874 176.600 0.441 0.000 1.048 1030 K CA 0.833 57.171 56.287 0.085 0.000 0.956 1030 K CB -0.617 31.841 32.500 -0.070 0.000 0.746 1030 K HN 0.471 nan 8.250 nan 0.000 0.461 1031 Y N 0.711 121.049 120.300 0.064 0.000 2.631 1031 Y HA 0.193 4.743 4.550 -0.000 0.000 0.361 1031 Y C 0.328 176.247 175.900 0.033 0.000 0.941 1031 Y CA -0.923 57.206 58.100 0.049 0.000 1.327 1031 Y CB 0.722 39.215 38.460 0.056 0.000 1.299 1031 Y HN 0.082 nan 8.280 nan 0.000 0.578 1032 S N 0.868 116.673 115.700 0.176 0.000 2.930 1032 S HA 0.057 4.527 4.470 -0.000 0.000 0.257 1032 S C 1.030 175.670 174.600 0.067 0.000 1.208 1032 S CA 0.802 59.060 58.200 0.098 0.000 1.233 1032 S CB -0.511 62.731 63.200 0.070 0.000 0.900 1032 S HN 0.802 nan 8.310 nan 0.000 0.472 1033 D N 0.281 120.718 120.400 0.062 0.000 2.562 1033 D HA 0.299 4.938 4.640 -0.000 0.000 0.246 1033 D C 0.091 176.392 176.300 0.001 0.000 1.347 1033 D CA -0.454 53.554 54.000 0.013 0.000 0.800 1033 D CB -0.051 40.736 40.800 -0.021 0.000 1.111 1033 D HN 0.163 nan 8.370 nan 0.000 0.508 1034 E N 0.000 120.220 120.200 0.033 0.000 2.725 1034 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1034 E CA 0.000 56.417 56.400 0.029 0.000 0.976 1034 E CB 0.000 29.710 29.700 0.017 0.000 0.812 1034 E HN 0.000 nan 8.360 nan 0.000 0.440