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 1yp0_1_B DATA FIRST_RESID 17 DATA SEQUENCE HPTILYTLLS PG 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.237 175.328 -0.152 0.000 0.993 17 H CA 0.000 55.968 56.048 -0.134 0.000 1.023 17 H CB 0.000 29.654 29.762 -0.180 0.000 1.292 18 P HA 0.267 nan 4.420 nan 0.000 0.271 18 P C 0.077 177.351 177.300 -0.044 0.000 1.226 18 P CA 0.564 63.568 63.100 -0.160 0.000 0.765 18 P CB 1.641 33.297 31.700 -0.073 0.000 0.835 19 T N -0.836 113.729 114.554 0.019 0.000 2.901 19 T HA 0.435 4.785 4.350 0.000 0.000 0.293 19 T C 1.332 176.077 174.700 0.076 0.000 1.084 19 T CA -0.902 61.227 62.100 0.048 0.000 1.008 19 T CB 0.961 69.864 68.868 0.059 0.000 1.170 19 T HN 0.138 nan 8.240 nan 0.000 0.509 20 I N 0.665 121.265 120.570 0.049 0.000 2.163 20 I HA -0.117 4.053 4.170 0.000 0.000 0.243 20 I C 2.565 178.709 176.117 0.045 0.000 1.085 20 I CA 1.098 62.421 61.300 0.038 0.000 1.347 20 I CB -0.354 37.660 38.000 0.023 0.000 1.044 20 I HN 0.577 nan 8.210 nan 0.000 0.408 21 L N -0.153 121.106 121.223 0.059 0.000 2.012 21 L HA -0.305 4.035 4.340 0.000 0.000 0.210 21 L C 2.764 179.682 176.870 0.081 0.000 1.073 21 L CA 1.910 56.786 54.840 0.061 0.000 0.748 21 L CB -0.489 41.612 42.059 0.070 0.000 0.891 21 L HN 0.275 nan 8.230 nan 0.000 0.431 22 Y N 0.985 121.278 120.300 -0.012 0.000 2.181 22 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 22 Y C 2.860 178.742 175.900 -0.030 0.000 1.146 22 Y CA 2.188 60.275 58.100 -0.022 0.000 1.164 22 Y CB -0.543 37.884 38.460 -0.055 0.000 0.982 22 Y HN 0.388 nan 8.280 nan 0.000 0.515 23 T N -1.987 112.545 114.554 -0.037 0.000 2.962 23 T HA -0.144 4.206 4.350 0.000 0.000 0.270 23 T C 1.879 176.507 174.700 -0.120 0.000 1.088 23 T CA 1.471 63.505 62.100 -0.109 0.000 1.127 23 T CB -0.699 68.154 68.868 -0.024 0.000 0.883 23 T HN 0.405 nan 8.240 nan 0.000 0.493 24 L N -0.384 120.791 121.223 -0.081 0.000 2.240 24 L HA 0.265 4.605 4.340 0.000 0.000 0.211 24 L C 2.409 179.225 176.870 -0.090 0.000 1.106 24 L CA 0.714 55.515 54.840 -0.065 0.000 0.793 24 L CB -0.272 41.769 42.059 -0.030 0.000 0.927 24 L HN 0.271 nan 8.230 nan 0.000 0.446 25 L N -1.184 119.960 121.223 -0.132 0.000 2.463 25 L HA 0.052 4.392 4.340 0.000 0.000 0.219 25 L C 1.716 178.462 176.870 -0.207 0.000 1.088 25 L CA 0.295 55.054 54.840 -0.134 0.000 0.849 25 L CB 0.017 42.025 42.059 -0.085 0.000 1.012 25 L HN 0.194 nan 8.230 nan 0.000 0.468 26 S N -1.180 114.300 115.700 -0.367 0.000 2.582 26 S HA 0.304 4.774 4.470 0.000 0.000 0.249 26 S C -0.888 173.575 174.600 -0.227 0.000 1.072 26 S CA -0.170 57.799 58.200 -0.385 0.000 1.115 26 S CB -0.589 62.141 63.200 -0.784 0.000 0.790 26 S HN 0.181 nan 8.310 nan 0.000 0.459 27 P HA 0.160 nan 4.420 nan 0.000 0.014 27 P C 0.559 177.804 177.300 -0.092 0.000 0.564 27 P CA 1.182 64.224 63.100 -0.098 0.000 1.034 27 P CB -1.557 nan 31.700 nan 0.000 1.907 28 G N 0.000 108.736 108.800 -0.106 0.000 5.446 28 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 28 G HN 0.000 nan 8.290 nan 0.000 0.925