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 2ew4_1_A DATA FIRST_RESID 1 DATA SEQUENCE NGVccGYKLc HXc 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 N HA 0.000 4.748 4.740 0.014 0.000 0.220 1 N C 0.000 175.518 175.510 0.014 0.000 1.280 1 N CA 0.000 53.059 53.050 0.015 0.000 0.885 1 N CB 0.000 38.493 38.487 0.011 0.000 1.341 2 G N 2.394 111.202 108.800 0.014 0.000 2.406 2 G HA2 0.048 4.010 3.960 0.004 0.000 0.251 2 G HA3 0.048 4.013 3.960 0.009 0.000 0.251 2 G C -1.270 173.636 174.900 0.009 0.000 1.271 2 G CA -0.364 44.742 45.100 0.009 0.000 0.859 2 G HN -0.105 8.195 8.290 0.016 0.000 0.540 3 V N 3.250 123.160 119.914 -0.006 0.000 2.370 3 V HA 0.147 4.385 4.120 -0.008 -0.123 0.283 3 V C -0.173 175.884 176.094 -0.063 0.000 1.023 3 V CA -1.494 60.792 62.300 -0.024 0.000 0.857 3 V CB 0.992 32.803 31.823 -0.021 0.000 0.985 3 V HN -0.011 8.174 8.190 -0.008 0.000 0.443 4 c N 8.640 127.167 118.600 -0.123 0.000 2.319 4 c HA 0.283 4.788 4.570 -0.109 0.000 0.323 4 c C -0.265 173.625 174.090 -0.334 0.000 1.277 4 c CA -0.634 55.592 56.329 -0.171 0.000 1.517 4 c CB 1.092 43.532 42.510 -0.118 0.000 2.206 4 c HN 1.104 9.155 8.230 -0.126 0.103 0.486 5 c N 6.033 124.509 118.600 -0.207 0.000 2.394 5 c HA 0.231 4.799 4.570 -0.268 -0.159 0.362 5 c C 1.119 175.126 174.090 -0.138 0.000 1.268 5 c CA 0.195 56.410 56.329 -0.191 0.000 1.828 5 c CB -1.404 41.048 42.510 -0.097 0.000 2.442 5 c HN 0.834 8.985 8.230 -0.131 0.000 0.549 6 G N 4.039 112.766 108.800 -0.122 0.000 3.372 6 G HA2 0.038 4.017 3.960 0.033 0.000 0.178 6 G HA3 0.038 4.074 3.960 0.128 0.000 0.178 6 G C -0.879 174.097 174.900 0.125 0.000 1.817 6 G CA -0.560 44.566 45.100 0.043 0.000 0.996 6 G HN 0.655 8.726 8.290 -0.191 0.105 0.559 7 Y N 1.790 122.109 120.300 0.032 0.000 2.937 7 Y HA -0.127 4.432 4.550 0.014 0.000 0.364 7 Y C -0.259 175.652 175.900 0.019 0.000 1.164 7 Y CA -1.979 56.135 58.100 0.024 0.000 2.025 7 Y CB -1.758 36.720 38.460 0.031 0.000 2.155 7 Y HN -0.309 8.148 8.280 0.295 0.000 0.409 8 K N 0.281 120.629 120.400 -0.087 0.000 3.167 8 K HA -0.323 3.940 4.320 -0.095 0.000 0.272 8 K C -2.075 174.481 176.600 -0.073 0.000 1.137 8 K CA 0.669 56.873 56.287 -0.139 0.000 0.800 8 K CB -1.132 31.202 32.500 -0.277 0.000 1.253 8 K HN 0.452 8.628 8.250 -0.004 0.072 0.497 9 L N -0.853 120.362 121.223 -0.014 0.000 2.596 9 L HA 0.290 4.635 4.340 0.008 0.000 0.265 9 L C -1.994 174.871 176.870 -0.008 0.000 0.962 9 L CA 0.134 54.992 54.840 0.029 0.000 0.891 9 L CB 1.606 43.730 42.059 0.107 0.000 1.248 9 L HN -0.361 7.865 8.230 -0.007 0.000 0.410 10 c N 7.313 125.890 118.600 -0.038 0.000 2.527 10 c HA 0.297 4.871 4.570 -0.236 -0.146 0.396 10 c C -0.137 173.931 174.090 -0.037 0.000 1.289 10 c CA -1.262 55.000 56.329 -0.112 0.000 2.047 10 c CB -1.718 40.753 42.510 -0.065 0.000 2.568 10 c HN 0.548 8.768 8.230 -0.015 0.000 0.573 13 c N 0.000 118.664 118.600 0.107 0.000 0.000 13 c HA 0.000 4.654 4.570 0.141 0.000 0.000 13 c CA 0.000 56.388 56.329 0.098 0.000 0.000 13 c CB 0.000 42.535 42.510 0.042 0.000 0.000 13 c HN 0.000 8.268 8.230 0.064 0.000 0.000