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 1qj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.789 109.598 108.800 0.015 0.000 2.175 2 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.265 2 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.265 2 G C -0.495 174.419 174.900 0.023 0.000 0.979 2 G CA 0.715 45.824 45.100 0.015 0.000 0.663 2 G HN 1.312 nan 8.290 nan 0.000 0.533 3 L N 1.065 122.305 121.223 0.029 0.000 2.295 3 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 3 L C 0.900 177.804 176.870 0.057 0.000 1.018 3 L CA -0.936 53.928 54.840 0.041 0.000 0.841 3 L CB 1.116 43.194 42.059 0.032 0.000 1.218 3 L HN 0.196 nan 8.230 nan 0.000 0.424 4 R N 4.788 125.343 120.500 0.091 0.000 2.347 4 R HA 0.164 4.504 4.340 -0.000 0.000 0.304 4 R C -1.371 174.994 176.300 0.107 0.000 1.072 4 R CA -1.408 54.769 56.100 0.128 0.000 0.980 4 R CB 0.434 30.877 30.300 0.238 0.000 0.986 4 R HN 0.343 nan 8.270 nan 0.000 0.448 5 P HA -0.206 nan 4.420 nan 0.000 0.216 5 P C 0.678 177.952 177.300 -0.043 0.000 1.157 5 P CA 1.489 64.596 63.100 0.012 0.000 0.880 5 P CB 0.175 31.878 31.700 0.006 0.000 0.791 6 L N -4.189 116.985 121.223 -0.080 0.000 2.591 6 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 6 L C 1.260 177.697 176.870 -0.722 0.000 1.133 6 L CA 0.448 55.072 54.840 -0.359 0.000 0.880 6 L CB -0.287 41.511 42.059 -0.434 0.000 1.033 6 L HN -0.032 nan 8.230 nan 0.000 0.450 7 F N -0.861 119.089 119.950 -0.000 0.000 1.996 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.222 7 F C 2.128 177.928 175.800 -0.000 0.000 1.203 7 F CA -0.315 57.685 58.000 -0.000 0.000 1.296 7 F CB -0.282 38.718 39.000 -0.000 0.000 1.782 7 F HN -0.308 nan 8.300 nan 0.000 0.334 8 E N 1.148 121.478 120.200 0.218 0.000 2.114 8 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 8 E C 1.779 178.414 176.600 0.058 0.000 1.008 8 E CA 1.517 57.982 56.400 0.108 0.000 0.810 8 E CB -0.206 29.544 29.700 0.083 0.000 0.739 8 E HN 0.125 nan 8.360 nan 0.000 0.456 9 K N 0.665 121.092 120.400 0.045 0.000 2.209 9 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 9 K C 1.320 177.919 176.600 -0.002 0.000 1.048 9 K CA 1.080 57.376 56.287 0.016 0.000 0.940 9 K CB -0.051 32.454 32.500 0.009 0.000 0.729 9 K HN 0.304 nan 8.250 nan 0.000 0.451 10 K N -0.342 120.049 120.400 -0.015 0.000 2.537 10 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 10 K C -0.029 176.562 176.600 -0.015 0.000 1.041 10 K CA -0.073 56.197 56.287 -0.028 0.000 1.090 10 K CB 0.566 33.031 32.500 -0.059 0.000 0.833 10 K HN -0.142 nan 8.250 nan 0.000 0.493 11 S N 0.492 116.199 115.700 0.011 0.000 3.641 11 S HA -0.130 4.340 4.470 -0.000 0.000 0.346 11 S C -0.125 174.499 174.600 0.039 0.000 1.074 11 S CA 0.284 58.501 58.200 0.029 0.000 1.026 11 S CB -1.526 61.685 63.200 0.018 0.000 0.908 11 S HN 0.487 nan 8.310 nan 0.000 0.479 12 L N 1.220 122.475 121.223 0.053 0.000 2.309 12 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 12 L C 0.973 177.992 176.870 0.248 0.000 1.036 12 L CA -0.771 54.127 54.840 0.096 0.000 0.806 12 L CB 1.160 43.213 42.059 -0.010 0.000 1.220 12 L HN 0.320 nan 8.230 nan 0.000 0.429 13 E N 0.995 121.319 120.200 0.207 0.000 3.837 13 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 13 E C 0.864 177.603 176.600 0.231 0.000 1.282 13 E CA 0.053 56.569 56.400 0.193 0.000 1.431 13 E CB 0.480 30.232 29.700 0.086 0.000 1.509 13 E HN 0.807 nan 8.360 nan 0.000 0.728 14 G N 0.066 108.865 108.800 -0.001 0.000 2.189 14 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 14 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 14 G C 0.407 175.307 174.900 -0.000 0.000 0.975 14 G CA 1.216 46.316 45.100 -0.001 0.000 0.644 14 G HN 0.248 nan 8.290 nan 0.000 0.537 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.001 0.000 0.921 15 R CB 0.000 30.301 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535