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_C 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 0.338 116.038 115.700 -0.000 0.000 2.562 222 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 222 S C 0.861 175.461 174.600 -0.000 0.000 1.281 222 S CA -0.522 57.678 58.200 -0.000 0.000 1.045 222 S CB 1.629 64.829 63.200 -0.000 0.000 0.962 222 S HN 0.628 8.938 8.310 -0.000 0.000 0.503 223 V N 3.698 123.612 119.914 -0.000 0.000 2.715 223 V HA 0.226 4.346 4.120 -0.000 0.000 0.299 223 V C 0.057 176.151 176.094 -0.000 0.000 1.054 223 V CA -0.097 62.203 62.300 -0.000 0.000 1.077 223 V CB 1.031 32.854 31.823 -0.000 0.000 0.972 223 V HN 0.622 8.812 8.190 -0.000 0.000 0.484 224 V N 5.614 125.528 119.914 -0.000 0.000 2.604 224 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 224 V C -0.089 176.005 176.094 -0.000 0.000 1.043 224 V CA -0.677 61.623 62.300 -0.000 0.000 0.888 224 V CB 2.037 33.860 31.823 -0.000 0.000 0.995 224 V HN 0.645 8.835 8.190 -0.000 0.000 0.429 225 I N 4.429 124.999 120.570 -0.000 0.000 2.436 225 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 225 I C 0.925 177.042 176.117 -0.000 0.000 1.083 225 I CA 0.116 61.416 61.300 -0.000 0.000 1.372 225 I CB 1.256 39.256 38.000 -0.000 0.000 1.408 225 I HN 0.623 8.833 8.210 -0.000 0.000 0.516 226 V N 2.654 122.568 119.914 -0.000 0.000 3.427 226 V HA 0.672 4.792 4.120 -0.000 0.000 0.305 226 V C 0.559 176.653 176.094 -0.000 0.000 1.412 226 V CA 0.169 62.469 62.300 -0.000 0.000 1.086 226 V CB -0.285 31.538 31.823 -0.000 0.000 0.964 226 V HN 0.893 9.083 8.190 -0.000 0.000 0.439 227 G N 0.773 109.573 108.800 -0.000 0.000 2.325 227 G HA2 0.533 4.493 3.960 -0.000 0.000 0.297 227 G HA3 0.533 4.493 3.960 -0.000 0.000 0.297 227 G C -1.443 173.457 174.900 -0.000 0.000 1.448 227 G CA -0.595 44.505 45.100 -0.000 0.000 0.838 227 G HN 0.572 8.862 8.290 -0.000 0.000 0.579 228 R N -0.468 120.032 120.500 -0.000 0.000 2.867 228 R HA 0.811 5.151 4.340 -0.000 0.000 0.268 228 R C -1.559 174.741 176.300 -0.000 0.000 1.014 228 R CA -1.041 55.059 56.100 -0.000 0.000 0.946 228 R CB 1.287 31.587 30.300 -0.000 0.000 1.208 228 R HN 0.578 8.848 8.270 -0.000 0.000 0.477 229 I N 1.865 122.435 120.570 -0.000 0.000 2.466 229 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 229 I C -0.624 175.493 176.117 -0.000 0.000 1.026 229 I CA -1.129 60.171 61.300 -0.000 0.000 1.078 229 I CB 1.939 39.939 38.000 -0.000 0.000 1.249 229 I HN 0.426 8.636 8.210 -0.000 0.000 0.429 230 I N 6.972 127.542 120.570 -0.000 0.000 2.359 230 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 230 I C -0.468 175.649 176.117 -0.000 0.000 0.987 230 I CA -0.250 61.050 61.300 -0.000 0.000 1.225 230 I CB 1.238 39.238 38.000 -0.000 0.000 1.366 230 I HN 0.274 8.484 8.210 -0.000 0.000 0.466 231 L N 5.625 126.848 121.223 -0.000 0.000 2.334 231 L HA 0.811 5.151 4.340 -0.000 0.000 0.272 231 L C 0.182 177.052 176.870 -0.000 0.000 1.020 231 L CA 0.044 54.884 54.840 -0.000 0.000 0.812 231 L CB 1.819 43.878 42.059 -0.000 0.000 1.264 231 L HN 0.829 9.059 8.230 -0.000 0.000 0.439 232 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