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_D 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 -0.282 115.418 115.700 -0.000 0.000 2.562 222 S HA 0.564 5.034 4.470 -0.000 0.000 0.275 222 S C 0.408 175.008 174.600 -0.000 0.000 1.281 222 S CA -0.428 57.772 58.200 -0.000 0.000 1.045 222 S CB 1.120 64.320 63.200 -0.000 0.000 0.962 222 S HN 0.659 8.969 8.310 -0.000 0.000 0.503 223 V N 4.722 124.636 119.914 -0.000 0.000 2.740 223 V HA 0.250 4.370 4.120 -0.000 0.000 0.303 223 V C -0.069 176.025 176.094 -0.000 0.000 1.054 223 V CA -0.054 62.246 62.300 -0.000 0.000 1.106 223 V CB 1.179 33.002 31.823 -0.000 0.000 0.957 223 V HN 0.647 8.837 8.190 -0.000 0.000 0.486 224 V N 5.661 125.575 119.914 -0.000 0.000 2.588 224 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 224 V C -0.046 176.048 176.094 -0.000 0.000 1.042 224 V CA -0.620 61.680 62.300 -0.000 0.000 0.877 224 V CB 1.958 33.781 31.823 -0.000 0.000 0.996 224 V HN 0.655 8.845 8.190 -0.000 0.000 0.425 225 I N 5.236 125.806 120.570 -0.000 0.000 2.483 225 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 225 I C 1.157 177.274 176.117 -0.000 0.000 1.112 225 I CA 0.283 61.583 61.300 -0.000 0.000 1.350 225 I CB 0.897 38.897 38.000 -0.000 0.000 1.419 225 I HN 0.650 8.860 8.210 -0.000 0.000 0.523 226 V N 3.019 122.933 119.914 -0.000 0.000 3.621 226 V HA 0.605 4.725 4.120 -0.000 0.000 0.285 226 V C 0.675 176.769 176.094 -0.000 0.000 1.346 226 V CA 0.553 62.853 62.300 -0.000 0.000 1.104 226 V CB -0.189 31.634 31.823 -0.000 0.000 0.913 226 V HN 0.848 9.038 8.190 -0.000 0.000 0.432 227 G N 0.513 109.313 108.800 -0.000 0.000 2.430 227 G HA2 0.638 4.598 3.960 -0.000 0.000 0.300 227 G HA3 0.638 4.598 3.960 -0.000 0.000 0.300 227 G C -1.533 173.367 174.900 -0.000 0.000 1.330 227 G CA -0.425 44.675 45.100 -0.000 0.000 0.813 227 G HN 0.648 8.938 8.290 -0.000 0.000 0.487 228 R N -0.993 119.507 120.500 -0.000 0.000 2.716 228 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 228 R C -2.056 174.244 176.300 -0.000 0.000 1.028 228 R CA -0.891 55.209 56.100 -0.000 0.000 0.883 228 R CB 0.513 30.813 30.300 -0.000 0.000 1.250 228 R HN 0.650 8.920 8.270 -0.000 0.000 0.465 229 I N 1.907 122.477 120.570 -0.000 0.000 2.418 229 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 229 I C -0.264 175.853 176.117 -0.000 0.000 1.008 229 I CA -0.958 60.342 61.300 -0.000 0.000 1.104 229 I CB 1.903 39.903 38.000 -0.000 0.000 1.264 229 I HN 0.414 8.624 8.210 -0.000 0.000 0.438 230 I N 6.764 127.334 120.570 -0.000 0.000 2.321 230 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 230 I C -0.703 175.414 176.117 -0.000 0.000 0.998 230 I CA -0.646 60.654 61.300 -0.000 0.000 1.227 230 I CB 1.303 39.303 38.000 -0.000 0.000 1.368 230 I HN 0.260 8.470 8.210 -0.000 0.000 0.466 231 L N 5.293 126.516 121.223 -0.000 0.000 2.307 231 L HA 0.395 4.735 4.340 -0.000 0.000 0.282 231 L C 0.760 177.630 176.870 -0.000 0.000 1.051 231 L CA 0.701 55.541 54.840 -0.000 0.000 0.804 231 L CB 1.458 43.517 42.059 -0.000 0.000 1.197 231 L HN 0.632 8.862 8.230 -0.000 0.000 0.431 232 S N 0.499 116.199 115.700 -0.000 0.000 2.882 232 S HA 0.637 5.107 4.470 -0.000 0.000 0.258 232 S C 0.204 174.804 174.600 -0.000 0.000 1.081 232 S CA 0.460 58.660 58.200 -0.000 0.000 0.886 232 S CB 0.508 63.708 63.200 -0.000 0.000 0.855 232 S HN 0.872 9.182 8.310 -0.000 0.000 0.467 233 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