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 2djy_1_B DATA FIRST_RESID 198 DATA SEQUENCE GPLGSELESP PPPYSRYPMD 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G C 0.000 174.900 174.900 0.001 0.000 0.946 198 G CA 0.000 45.100 45.100 0.000 0.000 0.502 199 P HA 0.150 4.571 4.420 0.001 0.000 0.225 199 P C -1.118 176.183 177.300 0.001 0.000 1.768 199 P CA -0.825 62.275 63.100 0.001 0.000 0.943 199 P CB -1.113 30.588 31.700 0.001 0.000 1.936 200 L N 2.223 123.447 121.223 0.001 0.000 2.617 200 L HA -0.125 4.215 4.340 0.001 0.000 0.282 200 L C -0.010 176.860 176.870 0.001 0.000 1.174 200 L CA 0.082 54.922 54.840 0.001 0.000 1.016 200 L CB -0.948 41.112 42.059 0.001 0.000 1.337 200 L HN -0.142 8.007 8.230 0.001 0.081 0.460 201 G N 2.570 111.371 108.800 0.001 0.000 2.487 201 G HA2 0.369 4.330 3.960 0.001 0.000 0.314 201 G HA3 0.369 4.330 3.960 0.001 0.000 0.314 201 G C -1.216 173.685 174.900 0.001 0.000 1.267 201 G CA -0.219 44.882 45.100 0.001 0.000 0.937 201 G HN -0.271 8.020 8.290 0.001 0.000 0.481 202 S N 3.234 118.935 115.700 0.002 0.000 2.614 202 S HA 0.100 4.571 4.470 0.002 0.000 0.275 202 S C -1.065 173.536 174.600 0.002 0.000 1.161 202 S CA -0.150 58.052 58.200 0.002 0.000 0.969 202 S CB 1.766 64.967 63.200 0.002 0.000 1.059 202 S HN 0.233 8.544 8.310 0.002 0.000 0.482 203 E N 4.384 124.586 120.200 0.003 0.000 2.212 203 E HA 0.191 4.543 4.350 0.003 0.000 0.270 203 E C -0.710 175.893 176.600 0.004 0.000 0.956 203 E CA -0.561 55.841 56.400 0.003 0.000 0.825 203 E CB 0.845 30.547 29.700 0.003 0.000 1.167 203 E HN 0.134 8.496 8.360 0.003 0.000 0.400 204 L N 0.216 121.442 121.223 0.004 0.000 7.734 204 L HA -0.360 3.983 4.340 0.006 0.000 0.095 204 L C -0.264 176.609 176.870 0.005 0.000 1.227 204 L CA 0.505 55.349 54.840 0.005 0.000 1.430 204 L CB -0.392 41.671 42.059 0.006 0.000 2.866 204 L HN 0.366 8.599 8.230 0.004 0.000 1.178 205 E N -0.413 119.791 120.200 0.006 0.000 2.287 205 E HA -0.230 4.123 4.350 0.006 0.000 0.229 205 E C -1.070 175.533 176.600 0.005 0.000 1.194 205 E CA 1.618 58.021 56.400 0.005 0.000 0.704 205 E CB -0.831 28.871 29.700 0.004 0.000 1.216 205 E HN 0.480 8.844 8.360 0.007 0.000 0.381 206 S N -4.050 111.654 115.700 0.007 0.000 2.455 206 S HA 0.022 4.496 4.470 0.007 0.000 0.110 206 S C -1.739 172.866 174.600 0.008 0.000 0.603 206 S CA 1.096 59.300 58.200 0.007 0.000 1.510 206 S CB -0.384 62.819 63.200 0.005 0.000 0.940 206 S HN -0.286 8.029 8.310 0.008 0.000 0.267 207 P HA 0.139 4.564 4.420 0.008 0.000 0.217 207 P C -2.409 174.899 177.300 0.012 0.000 1.150 207 P CA 0.594 63.700 63.100 0.009 0.000 0.832 207 P CB -0.675 31.030 31.700 0.008 0.000 0.787 208 P HA -0.022 4.409 4.420 0.019 0.000 0.255 208 P C -1.480 175.832 177.300 0.021 0.000 1.151 208 P CA -0.976 62.136 63.100 0.019 0.000 0.767 208 P CB -0.581 31.131 31.700 0.021 0.000 0.736 209 P HA -0.126 4.303 4.420 0.014 0.000 0.277 209 P C -1.969 175.347 177.300 0.026 0.000 1.269 209 P CA -0.627 62.484 63.100 0.017 0.000 0.840 209 P CB -0.570 31.138 31.700 0.014 0.000 1.156 210 P HA 0.105 4.558 4.420 0.054 0.000 0.280 210 P C -0.489 176.845 177.300 0.056 0.000 1.272 210 P CA -1.028 62.094 63.100 0.038 0.000 0.819 210 P CB 0.785 32.494 31.700 0.014 0.000 1.122 211 Y N 1.785 122.065 120.300 -0.033 0.000 2.073 211 Y HA -0.451 4.082 4.550 -0.028 0.000 0.257 211 Y C 1.469 177.327 175.900 -0.070 0.000 1.093 211 Y CA 2.749 60.825 58.100 -0.040 0.000 1.076 211 Y CB -0.053 38.384 38.460 -0.038 0.000 0.984 211 Y HN 0.033 8.429 8.280 0.194 0.000 0.478 212 S N -2.901 112.468 115.700 -0.551 0.000 4.157 212 S HA -0.418 3.771 4.470 -0.467 0.000 0.521 212 S C 0.627 174.577 174.600 -1.083 0.000 1.858 212 S CA 2.769 60.572 58.200 -0.662 0.000 4.242 212 S CB -0.441 62.508 63.200 -0.419 0.000 0.300 212 S HN 0.055 8.303 8.310 -0.102 0.000 0.454 213 R N -3.431 116.563 120.500 -0.843 0.000 1.581 213 R HA -0.133 3.860 4.340 -0.578 0.000 0.029 213 R C -0.980 175.238 176.300 -0.137 0.000 0.822 213 R CA 0.432 56.185 56.100 -0.578 0.000 3.545 213 R CB 0.635 30.611 30.300 -0.541 0.000 0.721 213 R HN 0.213 8.102 8.270 -0.598 0.022 0.582 214 Y N -0.032 120.175 120.300 -0.156 0.000 2.340 214 Y HA 0.349 4.856 4.550 -0.072 0.000 0.327 214 Y C -1.491 174.367 175.900 -0.070 0.000 1.321 214 Y CA -4.482 53.565 58.100 -0.088 0.000 1.433 214 Y CB -1.580 36.838 38.460 -0.069 0.000 1.373 214 Y HN -0.237 7.595 8.280 -0.745 0.000 0.538 215 P HA 0.149 4.595 4.420 0.044 0.000 0.262 215 P C -1.516 175.816 177.300 0.053 0.000 1.620 215 P CA -0.193 62.945 63.100 0.064 0.000 1.089 215 P CB -1.061 30.667 31.700 0.046 0.000 1.601 216 M N 3.019 122.639 119.600 0.033 0.000 2.106 216 M HA 0.301 4.798 4.480 0.028 0.000 0.288 216 M C -0.840 175.467 176.300 0.012 0.000 0.941 216 M CA -0.467 54.846 55.300 0.023 0.000 0.934 216 M CB 1.404 34.015 32.600 0.018 0.000 1.551 216 M HN -0.344 7.957 8.290 0.018 0.000 0.437 217 D N 0.000 120.408 120.400 0.013 0.000 0.000 217 D HA 0.000 4.647 4.640 0.012 0.000 0.000 217 D CA 0.000 54.006 54.000 0.011 0.000 0.000 217 D CB 0.000 40.806 40.800 0.010 0.000 0.000 217 D HN 0.000 8.379 8.370 0.015 0.000 0.000