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 1jou_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.829 109.636 108.800 0.013 0.000 2.175 2 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 2 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 2 G C -0.320 174.592 174.900 0.020 0.000 0.979 2 G CA 0.839 45.946 45.100 0.013 0.000 0.663 2 G HN 1.381 nan 8.290 nan 0.000 0.533 3 L N 0.634 121.874 121.223 0.028 0.000 2.316 3 L HA 0.482 4.822 4.340 0.000 0.000 0.280 3 L C 0.733 177.637 176.870 0.056 0.000 1.006 3 L CA -0.926 53.937 54.840 0.040 0.000 0.836 3 L CB 1.353 43.431 42.059 0.031 0.000 1.221 3 L HN 0.068 nan 8.230 nan 0.000 0.418 4 R N 3.838 124.392 120.500 0.090 0.000 2.316 4 R HA 0.158 4.498 4.340 0.000 0.000 0.314 4 R C -1.611 174.760 176.300 0.118 0.000 1.069 4 R CA -1.572 54.609 56.100 0.134 0.000 0.959 4 R CB 0.678 31.122 30.300 0.241 0.000 0.987 4 R HN 0.307 nan 8.270 nan 0.000 0.446 5 P HA -0.200 nan 4.420 nan 0.000 0.216 5 P C 0.578 177.860 177.300 -0.030 0.000 1.154 5 P CA 1.432 64.544 63.100 0.021 0.000 0.865 5 P CB 0.207 31.915 31.700 0.014 0.000 0.789 6 L N -4.136 117.048 121.223 -0.065 0.000 2.612 6 L HA 0.132 4.472 4.340 0.000 0.000 0.230 6 L C 1.078 177.528 176.870 -0.701 0.000 1.140 6 L CA 0.345 54.981 54.840 -0.339 0.000 0.896 6 L CB -0.266 41.544 42.059 -0.416 0.000 1.065 6 L HN -0.021 nan 8.230 nan 0.000 0.447 7 F N -0.869 119.081 119.950 -0.000 0.000 1.948 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.221 7 F C 2.081 177.881 175.800 -0.000 0.000 1.234 7 F CA -0.311 57.689 58.000 -0.000 0.000 1.301 7 F CB -0.216 38.784 39.000 -0.000 0.000 1.848 7 F HN -0.296 nan 8.300 nan 0.000 0.260 8 E N 1.248 121.581 120.200 0.221 0.000 2.086 8 E HA -0.193 4.157 4.350 0.000 0.000 0.200 8 E C 1.612 178.250 176.600 0.064 0.000 1.012 8 E CA 1.683 58.150 56.400 0.112 0.000 0.812 8 E CB -0.320 29.430 29.700 0.083 0.000 0.743 8 E HN 0.250 nan 8.360 nan 0.000 0.453 9 K N 0.145 120.575 120.400 0.051 0.000 2.515 9 K HA -0.025 4.295 4.320 0.000 0.000 0.196 9 K C 1.125 177.724 176.600 -0.000 0.000 1.038 9 K CA 0.634 56.933 56.287 0.020 0.000 0.967 9 K CB 0.126 32.635 32.500 0.015 0.000 0.780 9 K HN 0.025 nan 8.250 nan 0.000 0.483 10 K N -0.129 120.265 120.400 -0.010 0.000 2.402 10 K HA 0.076 4.396 4.320 0.000 0.000 0.204 10 K C 0.084 176.677 176.600 -0.013 0.000 1.056 10 K CA -0.006 56.261 56.287 -0.033 0.000 1.069 10 K CB 0.838 33.284 32.500 -0.089 0.000 0.888 10 K HN -0.118 nan 8.250 nan 0.000 0.546 11 S N 1.021 116.730 115.700 0.014 0.000 3.635 11 S HA -0.142 4.328 4.470 0.000 0.000 0.328 11 S C -0.324 174.298 174.600 0.037 0.000 1.135 11 S CA 0.369 58.585 58.200 0.026 0.000 0.942 11 S CB -1.206 62.002 63.200 0.013 0.000 0.930 11 S HN 0.262 nan 8.310 nan 0.000 0.512 12 L N 1.269 122.527 121.223 0.059 0.000 2.346 12 L HA 0.606 4.946 4.340 0.000 0.000 0.276 12 L C 0.640 177.647 176.870 0.228 0.000 1.006 12 L CA -0.889 54.006 54.840 0.092 0.000 0.817 12 L CB 1.640 43.704 42.059 0.008 0.000 1.272 12 L HN 0.281 nan 8.230 nan 0.000 0.421 13 E N 1.065 121.382 120.200 0.194 0.000 2.961 13 E HA 0.754 5.104 4.350 0.000 0.000 0.254 13 E C -0.223 176.506 176.600 0.215 0.000 1.192 13 E CA -0.955 55.550 56.400 0.175 0.000 1.069 13 E CB 1.343 31.088 29.700 0.076 0.000 1.338 13 E HN 0.667 nan 8.360 nan 0.000 0.596 14 G N -0.007 108.792 108.800 -0.002 0.000 2.760 14 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 14 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 14 G C -1.047 173.852 174.900 -0.001 0.000 1.427 14 G CA -0.644 44.456 45.100 -0.001 0.000 1.109 14 G HN 0.176 nan 8.290 nan 0.000 0.553 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535