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 1w3c_1_C DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LSG 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 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G C 0.000 174.900 174.900 -0.000 0.000 0.946 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 222 S N -0.812 114.888 115.700 -0.000 0.000 2.603 222 S HA 0.511 4.981 4.470 -0.000 0.000 0.268 222 S C 0.481 175.081 174.600 -0.000 0.000 1.317 222 S CA -0.409 57.791 58.200 -0.000 0.000 1.012 222 S CB 1.551 64.751 63.200 -0.000 0.000 0.926 222 S HN 0.664 8.974 8.310 -0.000 0.000 0.539 223 V N 2.690 122.604 119.914 -0.000 0.000 2.572 223 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 223 V C -0.041 176.053 176.094 -0.000 0.000 1.039 223 V CA -0.142 62.158 62.300 -0.000 0.000 1.055 223 V CB 0.780 32.603 31.823 -0.000 0.000 0.969 223 V HN 0.599 8.789 8.190 -0.000 0.000 0.482 224 V N 6.085 125.999 119.914 -0.000 0.000 2.540 224 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 224 V C 0.028 176.122 176.094 -0.000 0.000 1.035 224 V CA -0.621 61.678 62.300 -0.000 0.000 0.873 224 V CB 1.980 33.803 31.823 -0.000 0.000 0.992 224 V HN 0.656 8.846 8.190 -0.000 0.000 0.428 225 I N 5.103 125.673 120.570 -0.000 0.000 2.421 225 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 225 I C 1.005 177.122 176.117 -0.000 0.000 1.089 225 I CA 0.255 61.555 61.300 -0.000 0.000 1.354 225 I CB 1.275 39.276 38.000 -0.000 0.000 1.413 225 I HN 0.657 8.867 8.210 -0.000 0.000 0.513 226 V N 3.046 122.960 119.914 -0.000 0.000 3.578 226 V HA 0.639 4.759 4.120 -0.000 0.000 0.290 226 V C 0.562 176.656 176.094 -0.000 0.000 1.376 226 V CA 0.376 62.676 62.300 -0.000 0.000 1.083 226 V CB -0.137 31.686 31.823 -0.000 0.000 0.911 226 V HN 0.822 9.012 8.190 -0.000 0.000 0.433 227 G N 0.643 109.443 108.800 -0.000 0.000 2.349 227 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 227 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 227 G C -1.601 173.299 174.900 -0.000 0.000 1.380 227 G CA -0.504 44.596 45.100 -0.000 0.000 0.811 227 G HN 0.609 8.899 8.290 -0.000 0.000 0.519 228 R N -0.876 119.624 120.500 -0.000 0.000 2.764 228 R HA 0.728 5.068 4.340 -0.000 0.000 0.270 228 R C -1.874 174.426 176.300 -0.000 0.000 1.014 228 R CA -1.051 55.049 56.100 -0.000 0.000 0.904 228 R CB 0.709 31.009 30.300 -0.000 0.000 1.236 228 R HN 0.578 8.848 8.270 -0.000 0.000 0.466 229 I N 2.160 122.730 120.570 -0.000 0.000 2.389 229 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 229 I C -0.084 176.033 176.117 -0.000 0.000 0.999 229 I CA -1.031 60.269 61.300 -0.000 0.000 1.129 229 I CB 1.728 39.728 38.000 -0.000 0.000 1.288 229 I HN 0.343 8.553 8.210 -0.000 0.000 0.444 230 I N 6.818 127.388 120.570 -0.000 0.000 2.365 230 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 230 I C -0.254 175.863 176.117 -0.000 0.000 1.004 230 I CA -0.605 60.695 61.300 -0.000 0.000 1.311 230 I CB 1.080 39.080 38.000 -0.000 0.000 1.401 230 I HN 0.265 8.475 8.210 -0.000 0.000 0.491 231 L N 5.251 126.474 121.223 -0.000 0.000 2.295 231 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 231 L C 0.351 177.221 176.870 -0.000 0.000 1.035 231 L CA -0.147 54.693 54.840 -0.000 0.000 0.806 231 L CB 1.414 43.473 42.059 -0.000 0.000 1.214 231 L HN 0.633 8.863 8.230 -0.000 0.000 0.426 232 S N 2.109 117.809 115.700 -0.000 0.000 2.498 232 S HA 0.942 5.412 4.470 -0.000 0.000 0.317 232 S C -0.294 174.306 174.600 -0.000 0.000 1.090 232 S CA 0.120 58.320 58.200 -0.000 0.000 1.089 232 S CB 0.924 64.124 63.200 -0.000 0.000 0.997 232 S HN 0.982 9.292 8.310 -0.000 0.000 0.470 233 G N 0.000 108.800 108.800 -0.000 0.000 0.000 233 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 233 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 233 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 233 G HN 0.000 8.290 8.290 -0.000 0.000 0.000