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 3gof_1_D DATA FIRST_RESID 1 DATA SEQUENCE RRREIRFRVL VKVVFF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 R N 1.508 122.006 120.500 -0.004 0.000 2.296 2 R HA 0.246 4.586 4.340 0.000 0.000 0.323 2 R C -0.645 175.652 176.300 -0.005 0.000 1.067 2 R CA -0.146 55.951 56.100 -0.005 0.000 0.946 2 R CB 0.596 30.892 30.300 -0.007 0.000 0.991 2 R HN 0.424 nan 8.270 nan 0.000 0.448 3 R N 3.020 123.517 120.500 -0.005 0.000 2.295 3 R HA 0.181 4.522 4.340 0.000 0.000 0.324 3 R C -0.571 175.725 176.300 -0.006 0.000 0.968 3 R CA -0.904 55.193 56.100 -0.004 0.000 0.837 3 R CB 1.487 31.786 30.300 -0.002 0.000 1.133 3 R HN 0.434 nan 8.270 nan 0.000 0.450 4 E N 2.739 122.935 120.200 -0.006 0.000 2.366 4 E HA 0.239 4.590 4.350 0.000 0.000 0.266 4 E C -0.066 176.531 176.600 -0.004 0.000 1.051 4 E CA -0.215 56.180 56.400 -0.008 0.000 0.884 4 E CB 1.082 30.777 29.700 -0.007 0.000 1.006 4 E HN 0.429 nan 8.360 nan 0.000 0.417 5 I N 2.744 123.311 120.570 -0.005 0.000 2.362 5 I HA 0.300 4.471 4.170 0.000 0.000 0.289 5 I C 0.697 176.824 176.117 0.016 0.000 0.994 5 I CA -0.713 60.589 61.300 0.004 0.000 1.158 5 I CB 1.343 39.345 38.000 0.003 0.000 1.315 5 I HN 0.082 nan 8.210 nan 0.000 0.451 6 R N 3.183 123.700 120.500 0.030 0.000 2.679 6 R HA 0.065 4.405 4.340 0.000 0.000 0.268 6 R C 0.885 177.258 176.300 0.122 0.000 1.044 6 R CA -0.308 55.828 56.100 0.061 0.000 1.105 6 R CB 0.553 30.882 30.300 0.049 0.000 0.989 6 R HN 0.548 nan 8.270 nan 0.000 0.447 7 F N 2.870 122.799 119.950 -0.036 0.000 2.120 7 F HA -0.207 4.321 4.527 0.001 0.000 0.300 7 F C 2.288 178.046 175.800 -0.070 0.000 1.095 7 F CA 1.723 59.695 58.000 -0.047 0.000 1.249 7 F CB -0.353 38.626 39.000 -0.035 0.000 0.995 7 F HN 0.500 nan 8.300 nan 0.000 0.480 8 R N -0.164 120.371 120.500 0.059 0.000 2.096 8 R HA -0.115 4.226 4.340 0.000 0.000 0.235 8 R C 2.127 178.379 176.300 -0.081 0.000 1.127 8 R CA 1.664 57.710 56.100 -0.089 0.000 0.968 8 R CB -0.414 29.846 30.300 -0.067 0.000 0.861 8 R HN 0.213 nan 8.270 nan 0.000 0.440 9 V N 1.367 121.269 119.914 -0.020 0.000 2.358 9 V HA -0.229 3.891 4.120 0.000 0.000 0.246 9 V C 2.270 178.339 176.094 -0.041 0.000 1.047 9 V CA 1.537 63.817 62.300 -0.032 0.000 1.035 9 V CB -0.504 31.316 31.823 -0.005 0.000 0.658 9 V HN 0.355 nan 8.190 nan 0.000 0.452 10 L N 0.083 121.315 121.223 0.015 0.000 2.042 10 L HA -0.135 4.205 4.340 0.000 0.000 0.210 10 L C 2.341 179.184 176.870 -0.045 0.000 1.076 10 L CA 1.928 56.782 54.840 0.023 0.000 0.749 10 L CB -0.467 41.646 42.059 0.090 0.000 0.893 10 L HN 0.127 nan 8.230 nan 0.000 0.432 11 V N -0.456 119.392 119.914 -0.109 0.000 2.343 11 V HA -0.301 3.819 4.120 0.000 0.000 0.247 11 V C 2.630 178.301 176.094 -0.704 0.000 1.051 11 V CA 2.089 64.182 62.300 -0.344 0.000 1.036 11 V CB -0.656 30.904 31.823 -0.438 0.000 0.654 11 V HN 0.438 nan 8.190 nan 0.000 0.451 12 K N -0.337 119.706 120.400 -0.596 0.000 2.147 12 K HA -0.125 4.195 4.320 0.000 0.000 0.205 12 K C 1.962 178.460 176.600 -0.171 0.000 1.049 12 K CA 1.115 57.108 56.287 -0.490 0.000 0.936 12 K CB -0.250 32.147 32.500 -0.172 0.000 0.722 12 K HN 0.328 nan 8.250 nan 0.000 0.446 13 V N 0.173 120.022 119.914 -0.109 0.000 2.515 13 V HA -0.168 3.952 4.120 0.000 0.000 0.250 13 V C 1.790 177.932 176.094 0.080 0.000 1.058 13 V CA 1.328 63.629 62.300 0.002 0.000 1.064 13 V CB 0.008 31.843 31.823 0.019 0.000 0.675 13 V HN 0.095 nan 8.190 nan 0.000 0.461 14 V N -0.902 119.013 119.914 0.002 0.000 3.623 14 V HA 0.018 4.139 4.120 0.000 0.000 0.271 14 V C 1.928 178.144 176.094 0.203 0.000 1.248 14 V CA 0.697 63.044 62.300 0.079 0.000 1.156 14 V CB -0.543 31.296 31.823 0.026 0.000 0.870 14 V HN 0.416 nan 8.190 nan 0.000 0.453 15 F N -0.554 119.450 119.950 0.090 0.000 2.407 15 F HA 0.099 4.625 4.527 -0.000 0.000 0.299 15 F C 1.330 177.215 175.800 0.142 0.000 1.097 15 F CA -0.785 57.261 58.000 0.076 0.000 1.422 15 F CB -0.833 38.183 39.000 0.027 0.000 1.067 15 F HN 0.114 nan 8.300 nan 0.000 0.539 16 F N 0.000 120.065 119.950 0.191 0.000 2.286 16 F HA 0.000 4.527 4.527 0.000 0.000 0.279 16 F CA 0.000 58.064 58.000 0.107 0.000 1.383 16 F CB 0.000 39.042 39.000 0.071 0.000 1.145 16 F HN 0.000 nan 8.300 nan 0.000 0.574