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 3oyp_1_D DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LS 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 -0.900 114.800 115.700 -0.000 0.000 2.610 222 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 222 S C 0.707 175.307 174.600 -0.000 0.000 1.274 222 S CA -0.470 57.730 58.200 -0.000 0.000 1.023 222 S CB 1.367 64.567 63.200 -0.000 0.000 0.962 222 S HN 0.664 8.974 8.310 -0.000 0.000 0.523 223 V N 3.588 123.502 119.914 -0.000 0.000 2.614 223 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 223 V C -0.022 176.072 176.094 -0.000 0.000 1.049 223 V CA -0.182 62.118 62.300 -0.000 0.000 1.038 223 V CB 1.015 32.838 31.823 -0.000 0.000 0.980 223 V HN 0.595 8.785 8.190 -0.000 0.000 0.481 224 V N 5.963 125.877 119.914 -0.000 0.000 2.604 224 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 224 V C -0.031 176.063 176.094 -0.000 0.000 1.043 224 V CA -0.671 61.629 62.300 -0.000 0.000 0.888 224 V CB 2.048 33.871 31.823 -0.000 0.000 0.995 224 V HN 0.660 8.850 8.190 -0.000 0.000 0.429 225 I N 4.542 125.112 120.570 -0.000 0.000 2.452 225 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 225 I C 0.961 177.078 176.117 -0.000 0.000 1.079 225 I CA 0.206 61.506 61.300 -0.000 0.000 1.387 225 I CB 1.295 39.295 38.000 -0.000 0.000 1.404 225 I HN 0.634 8.844 8.210 -0.000 0.000 0.522 226 V N 2.654 122.568 119.914 -0.000 0.000 3.528 226 V HA 0.642 4.762 4.120 -0.000 0.000 0.294 226 V C 0.597 176.691 176.094 -0.000 0.000 1.404 226 V CA 0.372 62.672 62.300 -0.000 0.000 1.065 226 V CB -0.166 31.657 31.823 -0.000 0.000 0.904 226 V HN 0.823 9.013 8.190 -0.000 0.000 0.435 227 G N 0.646 109.446 108.800 -0.000 0.000 2.488 227 G HA2 0.675 4.635 3.960 -0.000 0.000 0.301 227 G HA3 0.675 4.635 3.960 -0.000 0.000 0.301 227 G C -1.563 173.337 174.900 -0.000 0.000 1.339 227 G CA -0.454 44.646 45.100 -0.000 0.000 0.803 227 G HN 0.572 8.862 8.290 -0.000 0.000 0.482 228 R N -1.052 119.448 120.500 -0.000 0.000 2.716 228 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 228 R C -1.994 174.306 176.300 -0.000 0.000 1.028 228 R CA -0.906 55.194 56.100 -0.000 0.000 0.883 228 R CB 0.733 31.033 30.300 -0.000 0.000 1.250 228 R HN 0.633 8.903 8.270 -0.000 0.000 0.465 229 I N 2.096 122.666 120.570 -0.000 0.000 2.468 229 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 229 I C -0.541 175.576 176.117 -0.000 0.000 1.038 229 I CA -1.107 60.193 61.300 -0.000 0.000 1.083 229 I CB 1.731 39.731 38.000 -0.000 0.000 1.223 229 I HN 0.395 8.605 8.210 -0.000 0.000 0.443 230 I N 6.888 127.458 120.570 -0.000 0.000 2.441 230 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 230 I C -0.166 175.951 176.117 -0.000 0.000 1.049 230 I CA 0.075 61.375 61.300 -0.000 0.000 1.381 230 I CB 0.647 38.647 38.000 -0.000 0.000 1.409 230 I HN 0.299 8.509 8.210 -0.000 0.000 0.523 231 L N 6.012 127.235 121.223 -0.000 0.000 2.334 231 L HA 0.767 5.107 4.340 -0.000 0.000 0.273 231 L C 0.123 176.993 176.870 -0.000 0.000 1.013 231 L CA 0.040 54.880 54.840 -0.000 0.000 0.816 231 L CB 1.772 43.831 42.059 -0.000 0.000 1.278 231 L HN 0.822 9.052 8.230 -0.000 0.000 0.431 232 S N 0.000 115.700 115.700 -0.000 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.517