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 1mkw_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQE 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.767 109.575 108.800 0.012 0.000 2.160 2 G HA2 -0.116 3.844 3.960 0.000 0.000 0.251 2 G HA3 -0.116 3.844 3.960 0.000 0.000 0.251 2 G C -0.759 174.153 174.900 0.019 0.000 1.008 2 G CA 0.569 45.676 45.100 0.011 0.000 0.724 2 G HN 1.377 nan 8.290 nan 0.000 0.514 3 L N 0.459 121.699 121.223 0.028 0.000 2.342 3 L HA 0.562 4.902 4.340 0.000 0.000 0.276 3 L C 0.735 177.639 176.870 0.057 0.000 0.997 3 L CA -0.627 54.237 54.840 0.041 0.000 0.838 3 L CB 1.472 43.551 42.059 0.032 0.000 1.224 3 L HN 0.201 nan 8.230 nan 0.000 0.416 4 R N 4.341 124.896 120.500 0.091 0.000 2.390 4 R HA 0.234 4.574 4.340 0.000 0.000 0.291 4 R C -1.605 174.766 176.300 0.120 0.000 1.070 4 R CA -1.472 54.707 56.100 0.132 0.000 1.014 4 R CB 0.611 31.057 30.300 0.243 0.000 1.007 4 R HN 0.325 nan 8.270 nan 0.000 0.466 5 P HA -0.137 nan 4.420 nan 0.000 0.219 5 P C 0.515 177.811 177.300 -0.007 0.000 1.146 5 P CA 1.291 64.412 63.100 0.035 0.000 0.808 5 P CB 0.285 32.002 31.700 0.028 0.000 0.779 6 L N -4.189 117.029 121.223 -0.008 0.000 2.640 6 L HA 0.207 4.547 4.340 0.000 0.000 0.230 6 L C 0.917 177.396 176.870 -0.652 0.000 1.123 6 L CA 0.178 54.855 54.840 -0.271 0.000 0.900 6 L CB 0.033 41.905 42.059 -0.311 0.000 1.146 6 L HN -0.036 nan 8.230 nan 0.000 0.484 7 F N -1.153 118.797 119.950 -0.000 0.000 1.901 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.224 7 F C 2.045 177.845 175.800 -0.000 0.000 1.236 7 F CA -0.332 57.668 58.000 -0.000 0.000 1.304 7 F CB -0.177 38.823 39.000 -0.000 0.000 1.866 7 F HN -0.312 nan 8.300 nan 0.000 0.262 8 E N 1.379 121.706 120.200 0.211 0.000 2.035 8 E HA -0.196 4.154 4.350 0.000 0.000 0.204 8 E C 1.862 178.498 176.600 0.060 0.000 1.025 8 E CA 1.771 58.235 56.400 0.106 0.000 0.835 8 E CB -0.268 29.483 29.700 0.083 0.000 0.764 8 E HN 0.084 nan 8.360 nan 0.000 0.457 9 K N 0.495 120.924 120.400 0.049 0.000 2.218 9 K HA -0.128 4.192 4.320 0.000 0.000 0.205 9 K C 1.505 178.106 176.600 0.002 0.000 1.046 9 K CA 1.016 57.316 56.287 0.021 0.000 0.933 9 K CB -0.063 32.447 32.500 0.017 0.000 0.728 9 K HN 0.113 nan 8.250 nan 0.000 0.454 10 K N 0.652 121.045 120.400 -0.011 0.000 2.387 10 K HA 0.021 4.342 4.320 0.000 0.000 0.198 10 K C -0.349 176.239 176.600 -0.019 0.000 1.022 10 K CA -0.022 56.244 56.287 -0.036 0.000 1.128 10 K CB 0.474 32.918 32.500 -0.093 0.000 0.853 10 K HN -0.022 nan 8.250 nan 0.000 0.523 11 Q N -0.485 119.321 119.800 0.009 0.000 2.468 11 Q HA -0.143 4.197 4.340 0.000 0.000 0.289 11 Q C -1.160 174.854 176.000 0.023 0.000 1.299 11 Q CA 0.508 56.323 55.803 0.019 0.000 0.838 11 Q CB -1.896 26.847 28.738 0.008 0.000 1.195 11 Q HN 0.017 nan 8.270 nan 0.000 0.456 12 V N 0.716 120.655 119.914 0.040 0.000 2.444 12 V HA 0.414 4.534 4.120 0.000 0.000 0.294 12 V C 0.630 176.841 176.094 0.195 0.000 1.022 12 V CA -0.421 61.912 62.300 0.056 0.000 0.850 12 V CB 1.736 33.520 31.823 -0.065 0.000 0.992 12 V HN 0.428 nan 8.190 nan 0.000 0.426 13 Q N 3.902 123.801 119.800 0.165 0.000 2.394 13 Q HA 0.850 5.190 4.340 0.000 0.000 0.166 13 Q C -0.466 175.668 176.000 0.224 0.000 1.037 13 Q CA -0.435 55.472 55.803 0.172 0.000 1.023 13 Q CB 1.453 30.240 28.738 0.082 0.000 2.067 13 Q HN 0.581 nan 8.270 nan 0.000 0.502 14 E N 0.000 120.199 120.200 -0.002 0.000 2.725 14 E HA 0.000 4.350 4.350 0.000 0.000 0.291 14 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 14 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440