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 1dwd_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.000 174.995 174.990 0.008 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.834 109.639 108.800 0.008 0.000 2.176 2 G HA2 -0.164 3.796 3.960 0.000 0.000 0.253 2 G HA3 -0.164 3.796 3.960 0.000 0.000 0.253 2 G C -0.357 174.551 174.900 0.012 0.000 0.979 2 G CA 0.429 45.532 45.100 0.005 0.000 0.641 2 G HN 1.350 nan 8.290 nan 0.000 0.530 3 L N 1.641 122.877 121.223 0.021 0.000 2.283 3 L HA 0.478 4.818 4.340 0.000 0.000 0.281 3 L C 0.842 177.743 176.870 0.051 0.000 1.033 3 L CA -0.911 53.950 54.840 0.034 0.000 0.848 3 L CB 1.066 43.143 42.059 0.030 0.000 1.226 3 L HN 0.097 nan 8.230 nan 0.000 0.429 4 R N 4.109 124.654 120.500 0.075 0.000 2.449 4 R HA 0.074 4.414 4.340 0.000 0.000 0.296 4 R C -1.442 174.937 176.300 0.132 0.000 1.047 4 R CA -1.408 54.763 56.100 0.118 0.000 1.018 4 R CB 0.377 30.776 30.300 0.164 0.000 0.962 4 R HN 0.318 nan 8.270 nan 0.000 0.428 5 P HA -0.163 nan 4.420 nan 0.000 0.218 5 P C 0.569 177.895 177.300 0.043 0.000 1.148 5 P CA 1.442 64.578 63.100 0.061 0.000 0.822 5 P CB 0.203 31.929 31.700 0.044 0.000 0.784 6 L N -4.372 116.897 121.223 0.076 0.000 2.640 6 L HA 0.204 4.544 4.340 0.000 0.000 0.230 6 L C 1.329 178.002 176.870 -0.327 0.000 1.123 6 L CA 0.132 54.905 54.840 -0.112 0.000 0.900 6 L CB -0.215 41.739 42.059 -0.174 0.000 1.146 6 L HN -0.112 nan 8.230 nan 0.000 0.484 7 F N -0.516 119.434 119.950 -0.000 0.000 1.996 7 F HA 0.167 4.694 4.527 -0.000 0.000 0.222 7 F C 2.141 177.941 175.800 -0.000 0.000 1.203 7 F CA -0.215 57.785 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 -0.279 nan 8.300 nan 0.000 0.334 8 E N 1.316 121.650 120.200 0.224 0.000 2.035 8 E HA -0.221 4.129 4.350 0.000 0.000 0.204 8 E C 1.743 178.384 176.600 0.068 0.000 1.025 8 E CA 1.973 58.441 56.400 0.114 0.000 0.835 8 E CB -0.427 29.322 29.700 0.082 0.000 0.764 8 E HN 0.258 nan 8.360 nan 0.000 0.457 9 K N 0.155 120.591 120.400 0.060 0.000 2.360 9 K HA -0.122 4.198 4.320 0.000 0.000 0.201 9 K C 1.308 177.913 176.600 0.008 0.000 1.046 9 K CA 0.972 57.276 56.287 0.029 0.000 0.940 9 K CB -0.041 32.474 32.500 0.026 0.000 0.748 9 K HN -0.019 nan 8.250 nan 0.000 0.465 10 K N -0.033 120.364 120.400 -0.004 0.000 2.399 10 K HA 0.154 4.474 4.320 0.000 0.000 0.204 10 K C -0.059 176.525 176.600 -0.026 0.000 1.023 10 K CA -0.037 56.228 56.287 -0.036 0.000 1.127 10 K CB 0.760 33.204 32.500 -0.092 0.000 0.856 10 K HN -0.108 nan 8.250 nan 0.000 0.514 11 S N 0.386 116.088 115.700 0.004 0.000 3.358 11 S HA -0.163 4.307 4.470 0.000 0.000 0.309 11 S C -0.178 174.432 174.600 0.018 0.000 1.247 11 S CA 0.633 58.841 58.200 0.014 0.000 0.961 11 S CB -0.958 62.246 63.200 0.007 0.000 1.074 11 S HN 0.199 nan 8.310 nan 0.000 0.625 12 L N 1.011 122.243 121.223 0.015 0.000 2.334 12 L HA 0.663 5.003 4.340 0.000 0.000 0.270 12 L C 0.677 177.654 176.870 0.177 0.000 1.018 12 L CA -0.426 54.430 54.840 0.028 0.000 0.811 12 L CB 0.989 42.986 42.059 -0.104 0.000 1.271 12 L HN 0.385 nan 8.230 nan 0.000 0.443 13 E N -0.740 119.582 120.200 0.203 0.000 2.678 13 E HA 0.720 5.070 4.350 0.000 0.000 0.204 13 E C -1.250 175.556 176.600 0.342 0.000 0.743 13 E CA -0.790 55.766 56.400 0.260 0.000 1.082 13 E CB 1.175 30.946 29.700 0.119 0.000 1.721 13 E HN 0.406 nan 8.360 nan 0.000 0.390 14 D N 0.000 120.399 120.400 -0.001 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683