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 3al1_1_A DATA FIRST_RESID 101 DATA SEQUENCE ELLKKLLEEL KG 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 101 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 101 E C 0.000 176.600 176.600 -0.000 0.000 1.382 101 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 101 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 102 L N 1.244 122.467 121.223 -0.000 0.000 2.043 102 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 102 L C 0.842 177.712 176.870 -0.000 0.000 1.075 102 L CA 3.764 58.604 54.840 -0.000 0.000 0.752 102 L CB -0.305 41.754 42.059 -0.000 0.000 0.891 102 L HN -0.119 8.111 8.230 -0.000 0.000 0.432 103 L N -1.561 119.662 121.223 -0.000 0.000 2.056 103 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 103 L C 1.776 178.646 176.870 -0.000 0.000 1.078 103 L CA 3.191 58.032 54.840 -0.000 0.000 0.749 103 L CB -1.213 40.846 42.059 -0.000 0.000 0.901 103 L HN -0.392 7.838 8.230 -0.000 0.000 0.433 104 K N -1.497 118.903 120.400 -0.000 0.000 2.063 104 K HA -0.413 3.907 4.320 -0.000 0.000 0.208 104 K C 2.192 178.792 176.600 -0.000 0.000 1.048 104 K CA 3.667 59.954 56.287 -0.000 0.000 0.928 104 K CB -0.463 32.037 32.500 -0.000 0.000 0.713 104 K HN 0.095 8.345 8.250 -0.000 0.000 0.442 105 K N -1.591 118.809 120.400 -0.000 0.000 2.057 105 K HA -0.239 4.236 4.320 -0.000 -0.155 0.207 105 K C 2.603 179.203 176.600 -0.000 0.000 1.049 105 K CA 3.105 59.392 56.287 -0.000 0.000 0.931 105 K CB -0.104 32.396 32.500 -0.000 0.000 0.714 105 K HN -0.294 7.946 8.250 -0.000 0.010 0.440 106 L N -0.995 120.228 121.223 -0.000 0.000 2.012 106 L HA -0.391 3.949 4.340 -0.000 0.000 0.210 106 L C 2.086 178.956 176.870 -0.000 0.000 1.073 106 L CA 3.143 57.983 54.840 -0.000 0.000 0.748 106 L CB -0.310 41.749 42.059 -0.000 0.000 0.891 106 L HN -0.671 7.559 8.230 -0.000 0.000 0.431 107 L N -2.734 118.489 121.223 -0.000 0.000 2.093 107 L HA -0.450 3.890 4.340 -0.000 0.000 0.208 107 L C 2.183 179.053 176.870 -0.000 0.000 1.085 107 L CA 3.166 58.005 54.840 -0.000 0.000 0.755 107 L CB -0.546 41.514 42.059 -0.000 0.000 0.904 107 L HN -0.309 7.921 8.230 -0.000 0.000 0.435 108 E N -0.351 119.849 120.200 -0.000 0.000 2.110 108 E HA -0.480 3.870 4.350 -0.000 0.000 0.193 108 E C 2.179 178.779 176.600 -0.000 0.000 0.988 108 E CA 3.463 59.863 56.400 -0.000 0.000 0.804 108 E CB -0.142 29.558 29.700 -0.000 0.000 0.745 108 E HN 0.056 8.416 8.360 -0.000 0.000 0.458 109 E N -1.491 118.709 120.200 -0.000 0.000 2.107 109 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 109 E C 2.527 179.127 176.600 -0.000 0.000 0.982 109 E CA 2.014 58.414 56.400 -0.000 0.000 0.809 109 E CB -0.220 29.480 29.700 -0.000 0.000 0.756 109 E HN -0.610 7.750 8.360 -0.000 0.000 0.459 110 L N -1.372 119.851 121.223 -0.000 0.000 2.046 110 L HA -0.316 4.024 4.340 -0.000 0.000 0.208 110 L C 2.198 179.068 176.870 -0.000 0.000 1.077 110 L CA 2.257 57.097 54.840 -0.000 0.000 0.747 110 L CB 0.030 42.090 42.059 -0.000 0.000 0.896 110 L HN -0.230 8.000 8.230 -0.000 0.000 0.432 111 K N -2.172 118.228 120.400 -0.000 0.000 2.026 111 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 111 K C 0.920 177.520 176.600 -0.000 0.000 1.048 111 K CA 1.247 57.534 56.287 -0.000 0.000 0.929 111 K CB 0.851 33.351 32.500 -0.000 0.000 0.713 111 K HN -0.402 7.848 8.250 -0.000 0.000 0.439 112 G N 0.000 108.800 108.800 -0.000 0.000 5.446 112 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 112 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 112 G HN 0.000 8.290 8.290 -0.000 0.000 0.925