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 2vwf_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQPPPVNRNL KPDR 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 1 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 Q N 6.301 126.101 119.800 -0.000 0.000 2.352 2 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 2 Q C -2.734 173.266 176.000 -0.000 0.000 1.006 2 Q CA -1.349 54.454 55.803 -0.000 0.000 0.880 2 Q CB 3.123 31.861 28.738 -0.000 0.000 1.392 2 Q HN 0.347 8.617 8.270 -0.000 0.000 0.401 3 P HA 0.203 4.623 4.420 -0.000 0.000 0.266 3 P C -2.503 174.797 177.300 -0.000 0.000 1.195 3 P CA -0.639 62.461 63.100 -0.000 0.000 0.768 3 P CB -0.135 31.565 31.700 -0.000 0.000 0.838 4 P HA 0.151 4.571 4.420 -0.000 0.000 0.270 4 P C -2.229 175.071 177.300 -0.000 0.000 1.223 4 P CA -0.921 62.179 63.100 -0.000 0.000 0.785 4 P CB -0.916 30.784 31.700 -0.000 0.000 0.923 5 P HA 0.065 4.485 4.420 -0.000 0.000 0.271 5 P C -0.858 176.442 177.300 -0.000 0.000 1.218 5 P CA 0.086 63.186 63.100 -0.000 0.000 0.780 5 P CB 0.356 32.056 31.700 -0.000 0.000 0.901 6 V N 3.857 123.771 119.914 -0.000 0.000 2.432 6 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 6 V C 0.506 176.600 176.094 -0.000 0.000 1.043 6 V CA -0.419 61.881 62.300 -0.000 0.000 0.925 6 V CB 0.498 32.321 31.823 -0.000 0.000 0.985 6 V HN 0.484 8.674 8.190 -0.000 0.000 0.466 7 N N 5.025 123.725 118.700 -0.000 0.000 2.955 7 N HA 0.293 5.033 4.740 -0.000 0.000 0.242 7 N C 0.904 176.414 175.510 -0.000 0.000 1.123 7 N CA -0.284 52.767 53.050 -0.000 0.000 0.949 7 N CB 1.085 39.572 38.487 -0.000 0.000 1.214 7 N HN 0.509 8.889 8.380 -0.000 0.000 0.504 8 R N 0.379 120.879 120.500 -0.000 0.000 2.235 8 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 8 R C 0.768 177.068 176.300 -0.000 0.000 1.059 8 R CA 0.446 56.546 56.100 -0.000 0.000 0.997 8 R CB 0.207 30.506 30.300 -0.000 0.000 0.884 8 R HN 0.297 8.567 8.270 -0.000 0.000 0.462 9 N N 0.714 119.414 118.700 -0.000 0.000 2.512 9 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 9 N C 1.183 176.693 175.510 -0.000 0.000 1.073 9 N CA 0.806 53.856 53.050 -0.000 0.000 0.911 9 N CB 0.214 38.701 38.487 -0.000 0.000 0.964 9 N HN 0.261 8.641 8.380 -0.000 0.000 0.447 10 L N 0.232 121.455 121.223 -0.000 0.000 2.611 10 L HA 0.145 4.485 4.340 -0.000 0.000 0.229 10 L C 0.339 177.209 176.870 -0.000 0.000 1.137 10 L CA 0.047 54.887 54.840 -0.000 0.000 0.901 10 L CB 0.027 42.086 42.059 -0.000 0.000 1.098 10 L HN -0.140 8.090 8.230 -0.000 0.000 0.456 11 K N 1.714 122.114 120.400 -0.000 0.000 2.382 11 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 11 K C -1.320 175.280 176.600 -0.000 0.000 1.009 11 K CA -1.202 55.085 56.287 -0.000 0.000 0.970 11 K CB 0.821 33.321 32.500 -0.000 0.000 0.934 11 K HN -0.165 8.085 8.250 -0.000 0.000 0.479 12 P HA -0.109 4.311 4.420 -0.000 0.000 0.236 12 P C -0.007 177.293 177.300 -0.000 0.000 1.177 12 P CA 0.896 63.996 63.100 -0.000 0.000 0.773 12 P CB 0.211 31.911 31.700 -0.000 0.000 0.878 13 D N -1.235 119.165 120.400 -0.000 0.000 2.340 13 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 13 D C 0.864 177.164 176.300 -0.000 0.000 1.039 13 D CA 0.183 54.183 54.000 -0.000 0.000 0.866 13 D CB -0.231 40.569 40.800 -0.000 0.000 0.913 13 D HN 0.044 8.414 8.370 -0.000 0.000 0.523 14 R N 0.000 120.500 120.500 -0.000 0.000 2.786 14 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 14 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 14 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 14 R HN 0.000 8.270 8.270 -0.000 0.000 0.535