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 1hcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTVPSXTFSR SDELAKLLRL HAG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.965 175.900 0.109 0.000 1.272 1 Y CA 0.000 58.184 58.100 0.140 0.000 1.940 1 Y CB 0.000 38.641 38.460 0.302 0.000 1.050 2 T N 0.585 115.362 114.554 0.371 0.000 3.172 2 T HA 0.704 3.633 4.350 -2.368 0.000 0.320 2 T C -1.930 172.937 174.700 0.278 0.000 1.085 2 T CA -0.787 61.449 62.100 0.226 0.000 1.052 2 T CB 1.057 69.993 68.868 0.112 0.000 1.107 2 T HN 0.518 nan 8.240 nan 0.000 0.458 3 V N 3.450 123.475 119.914 0.185 0.000 2.559 3 V HA 0.582 3.282 4.120 -2.368 0.000 0.289 3 V C -1.993 174.119 176.094 0.030 0.000 1.036 3 V CA -0.980 61.412 62.300 0.152 0.000 0.887 3 V CB 0.419 32.393 31.823 0.252 0.000 1.022 3 V HN 1.017 nan 8.190 nan 0.000 0.442 4 P HA -0.213 nan 4.420 nan 0.000 0.292 4 P C 0.191 177.467 177.300 -0.041 0.000 0.948 4 P CA 1.486 64.578 63.100 -0.013 0.000 0.953 4 P CB -1.063 30.638 31.700 0.002 0.000 0.948 8 F N 2.017 121.994 119.950 0.045 0.000 2.373 8 F HA 0.505 4.847 4.527 -0.309 0.000 0.208 8 F C 2.206 178.043 175.800 0.062 0.000 1.020 8 F CA 0.113 58.093 58.000 -0.032 0.000 1.010 8 F CB -0.351 38.475 39.000 -0.290 0.000 1.904 8 F HN 0.492 nan 8.300 nan 0.000 0.685 9 S N -0.615 115.262 115.700 0.295 0.000 3.064 9 S HA 0.262 3.311 4.470 -2.368 0.000 0.170 9 S C 1.117 175.874 174.600 0.262 0.000 0.713 9 S CA 0.233 58.554 58.200 0.201 0.000 0.891 9 S CB 0.428 63.702 63.200 0.123 0.000 0.772 9 S HN 0.479 nan 8.310 nan 0.000 0.701 10 R N 0.898 121.542 120.500 0.240 0.000 4.528 10 R HA 0.368 3.288 4.340 -2.368 0.000 0.121 10 R C 1.514 177.917 176.300 0.170 0.000 0.727 10 R CA 1.027 57.228 56.100 0.168 0.000 0.977 10 R CB -0.481 29.860 30.300 0.070 0.000 1.506 10 R HN 0.445 nan 8.270 nan 0.000 0.428 11 S N -1.214 114.562 115.700 0.127 0.000 2.692 11 S HA 0.136 3.186 4.470 -2.368 0.000 0.269 11 S C 1.189 175.818 174.600 0.048 0.000 1.080 11 S CA 0.135 58.395 58.200 0.099 0.000 1.058 11 S CB 0.083 63.302 63.200 0.031 0.000 0.982 11 S HN 0.267 nan 8.310 nan 0.000 0.534 12 D N 1.675 122.090 120.400 0.025 0.000 2.144 12 D HA -0.129 3.091 4.640 -2.368 0.000 0.199 12 D C 1.540 177.806 176.300 -0.056 0.000 0.984 12 D CA 1.212 55.207 54.000 -0.008 0.000 0.834 12 D CB 0.119 40.921 40.800 0.004 0.000 0.955 12 D HN 0.419 nan 8.370 nan 0.000 0.465 13 E N 0.538 120.680 120.200 -0.097 0.000 2.016 13 E HA -0.140 2.789 4.350 -2.368 0.000 0.190 13 E C 2.323 178.666 176.600 -0.429 0.000 0.985 13 E CA 0.194 56.469 56.400 -0.207 0.000 0.802 13 E CB -0.628 28.971 29.700 -0.168 0.000 0.762 13 E HN 0.244 nan 8.360 nan 0.000 0.448 14 L N 1.139 121.913 121.223 -0.748 0.000 2.043 14 L HA -0.189 2.731 4.340 -2.368 0.000 0.212 14 L C 2.237 178.939 176.870 -0.279 0.000 1.075 14 L CA 2.147 56.561 54.840 -0.710 0.000 0.752 14 L CB -0.559 41.066 42.059 -0.724 0.000 0.891 14 L HN 0.088 nan 8.230 nan 0.000 0.432 15 A N -1.332 121.389 122.820 -0.164 0.000 1.968 15 A HA -0.189 2.711 4.320 -2.368 0.000 0.217 15 A C 2.289 179.832 177.584 -0.067 0.000 1.169 15 A CA 1.605 53.591 52.037 -0.084 0.000 0.638 15 A CB -0.438 18.532 19.000 -0.050 0.000 0.812 15 A HN 0.402 nan 8.150 nan 0.000 0.446 16 K N -0.177 120.179 120.400 -0.074 0.000 2.001 16 K HA -0.035 2.864 4.320 -2.368 0.000 0.208 16 K C 1.591 178.178 176.600 -0.022 0.000 1.048 16 K CA 1.459 57.722 56.287 -0.040 0.000 0.932 16 K CB -0.519 31.962 32.500 -0.032 0.000 0.715 16 K HN 0.287 nan 8.250 nan 0.000 0.437 17 L N 0.332 121.535 121.223 -0.032 0.000 2.056 17 L HA -0.084 2.835 4.340 -2.368 0.000 0.207 17 L C 2.165 179.055 176.870 0.034 0.000 1.078 17 L CA 1.218 56.072 54.840 0.024 0.000 0.749 17 L CB -0.635 41.453 42.059 0.048 0.000 0.901 17 L HN 0.105 nan 8.230 nan 0.000 0.433 18 L N -1.188 120.028 121.223 -0.012 0.000 2.217 18 L HA -0.073 2.847 4.340 -2.368 0.000 0.211 18 L C 2.593 179.459 176.870 -0.007 0.000 1.107 18 L CA 1.301 56.141 54.840 0.001 0.000 0.783 18 L CB -0.565 41.485 42.059 -0.016 0.000 0.919 18 L HN 0.110 nan 8.230 nan 0.000 0.442 19 R N -0.737 119.750 120.500 -0.021 0.000 2.090 19 R HA -0.063 2.856 4.340 -2.368 0.000 0.228 19 R C 2.215 178.486 176.300 -0.047 0.000 1.110 19 R CA 1.044 57.126 56.100 -0.030 0.000 0.973 19 R CB -0.386 29.896 30.300 -0.029 0.000 0.869 19 R HN 0.282 nan 8.270 nan 0.000 0.440 20 L N -0.723 120.477 121.223 -0.038 0.000 2.005 20 L HA -0.100 2.819 4.340 -2.368 0.000 0.207 20 L C 0.730 177.448 176.870 -0.252 0.000 1.072 20 L CA 1.081 55.860 54.840 -0.101 0.000 0.744 20 L CB -0.014 42.058 42.059 0.021 0.000 0.895 20 L HN 0.237 nan 8.230 nan 0.000 0.433 21 H N -1.887 117.182 119.070 -0.002 0.000 3.172 21 H HA 0.294 3.423 4.556 -2.380 0.000 0.322 21 H C 0.345 175.675 175.328 0.004 0.000 1.003 21 H CA 0.034 56.083 56.048 0.002 0.000 1.466 21 H CB 1.817 31.583 29.762 0.006 0.000 1.673 21 H HN 0.078 nan 8.280 nan 0.000 0.512 22 A N 2.765 125.633 122.820 0.080 0.000 1.898 22 A HA 0.355 3.254 4.320 -2.368 0.000 0.214 22 A C 1.195 178.813 177.584 0.057 0.000 1.183 22 A CA 1.138 53.206 52.037 0.051 0.000 0.622 22 A CB 0.293 19.306 19.000 0.022 0.000 0.824 22 A HN 0.721 nan 8.150 nan 0.000 0.444 23 G N 0.000 108.838 108.800 0.063 0.000 5.446 23 G HA2 0.000 2.539 3.960 -2.368 0.000 0.244 23 G HA3 0.000 2.539 3.960 -2.368 0.000 0.244 23 G CA 0.000 45.129 45.100 0.048 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925