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 3kui_1_B DATA FIRST_RESID 67 DATA SEQUENCE RQLNVNAKPF VPN 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 67 R HA 0.000 nan 4.340 nan 0.000 0.208 67 R C 0.000 176.299 176.300 -0.002 0.000 0.893 67 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 67 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 68 Q N 1.380 121.179 119.800 -0.002 0.000 2.304 68 Q HA 0.872 5.211 4.340 -0.001 0.000 0.270 68 Q C -1.161 174.839 176.000 -0.001 0.000 1.035 68 Q CA -0.775 55.028 55.803 -0.001 0.000 0.781 68 Q CB 2.102 30.839 28.738 -0.001 0.000 1.261 68 Q HN 0.764 nan 8.270 nan 0.000 0.444 69 L N 1.632 122.855 121.223 0.000 0.000 2.342 69 L HA 0.601 4.940 4.340 -0.001 0.000 0.271 69 L C -0.239 176.633 176.870 0.003 0.000 1.008 69 L CA -1.032 53.809 54.840 0.001 0.000 0.818 69 L CB 2.387 44.447 42.059 0.001 0.000 1.296 69 L HN 0.830 nan 8.230 nan 0.000 0.427 70 N N 0.590 119.293 118.700 0.004 0.000 2.439 70 N HA 0.216 4.955 4.740 -0.001 0.000 0.249 70 N C 0.704 176.219 175.510 0.008 0.000 1.003 70 N CA -0.412 52.642 53.050 0.006 0.000 0.942 70 N CB 1.358 39.849 38.487 0.007 0.000 1.115 70 N HN 0.420 nan 8.380 nan 0.000 0.505 71 V N 0.777 120.696 119.914 0.008 0.000 3.305 71 V HA 0.091 4.210 4.120 -0.001 0.000 0.269 71 V C 0.708 176.809 176.094 0.011 0.000 1.157 71 V CA 0.992 63.298 62.300 0.009 0.000 1.157 71 V CB -0.508 31.320 31.823 0.007 0.000 0.772 71 V HN 0.518 nan 8.190 nan 0.000 0.498 72 N N 1.212 119.918 118.700 0.010 0.000 2.251 72 N HA 0.408 5.147 4.740 -0.001 0.000 0.217 72 N C 0.659 176.178 175.510 0.014 0.000 1.124 72 N CA 0.629 53.686 53.050 0.011 0.000 0.843 72 N CB 0.833 39.325 38.487 0.009 0.000 1.024 72 N HN 0.629 nan 8.380 nan 0.000 0.501 73 A N 0.980 123.810 122.820 0.017 0.000 2.462 73 A HA 0.070 4.389 4.320 -0.001 0.000 0.243 73 A C 0.692 178.294 177.584 0.030 0.000 1.076 73 A CA -0.199 51.852 52.037 0.023 0.000 0.773 73 A CB 0.418 19.432 19.000 0.024 0.000 1.010 73 A HN 0.186 nan 8.150 nan 0.000 0.493 74 K N 2.495 122.915 120.400 0.034 0.000 2.412 74 K HA 0.245 4.564 4.320 -0.001 0.000 0.281 74 K C -2.160 174.474 176.600 0.057 0.000 1.027 74 K CA -1.003 55.306 56.287 0.036 0.000 0.989 74 K CB 0.034 32.554 32.500 0.033 0.000 0.935 74 K HN 0.480 nan 8.250 nan 0.000 0.475 75 P HA -0.036 nan 4.420 nan 0.000 0.267 75 P C -0.899 176.462 177.300 0.102 0.000 1.200 75 P CA -0.147 62.996 63.100 0.071 0.000 0.772 75 P CB 0.279 32.001 31.700 0.037 0.000 0.855 76 F N 3.224 123.174 119.950 -0.000 0.000 2.371 76 F HA 0.487 5.014 4.527 -0.000 0.000 0.329 76 F C -0.749 175.051 175.800 -0.000 0.000 1.107 76 F CA -0.409 57.591 58.000 -0.000 0.000 1.137 76 F CB 0.899 39.899 39.000 -0.000 0.000 1.214 76 F HN 0.027 nan 8.300 nan 0.000 0.536 77 V N 6.000 125.216 119.914 -1.164 0.000 2.577 77 V HA 0.352 4.471 4.120 -0.001 0.000 0.303 77 V C -2.030 173.394 176.094 -1.117 0.000 1.042 77 V CA -1.562 60.255 62.300 -0.804 0.000 0.872 77 V CB 1.390 32.973 31.823 -0.401 0.000 0.998 77 V HN 0.751 nan 8.190 nan 0.000 0.423 78 P HA 0.323 nan 4.420 nan 0.000 0.270 78 P C -0.300 176.918 177.300 -0.137 0.000 1.227 78 P CA 0.397 63.401 63.100 -0.161 0.000 0.788 78 P CB 0.636 32.350 31.700 0.024 0.000 0.926 79 N N 0.000 118.693 118.700 -0.012 0.000 0.000 79 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 79 N CA 0.000 53.044 53.050 -0.011 0.000 0.000 79 N CB 0.000 38.482 38.487 -0.009 0.000 0.000 79 N HN 0.000 nan 8.380 nan 0.000 0.000