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 1hap_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.021 59.018 0.005 0.000 1.963 1 C CB 0.000 27.742 27.740 0.003 0.000 2.134 2 G N 0.589 109.392 108.800 0.005 0.000 2.196 2 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.260 2 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.260 2 G C -0.445 174.461 174.900 0.010 0.000 0.790 2 G CA 1.148 46.250 45.100 0.003 0.000 1.061 2 G HN 1.059 nan 8.290 nan 0.000 0.430 3 L N -0.093 121.141 121.223 0.019 0.000 2.491 3 L HA 0.383 4.722 4.340 -0.001 0.000 0.267 3 L C 0.324 177.220 176.870 0.045 0.000 0.971 3 L CA -0.904 53.955 54.840 0.032 0.000 0.857 3 L CB 1.782 43.858 42.059 0.028 0.000 1.226 3 L HN 0.192 nan 8.230 nan 0.000 0.408 4 R N 3.771 124.316 120.500 0.074 0.000 2.357 4 R HA 0.266 4.605 4.340 -0.001 0.000 0.296 4 R C -1.600 174.762 176.300 0.104 0.000 1.052 4 R CA -1.542 54.616 56.100 0.096 0.000 0.988 4 R CB 0.968 31.357 30.300 0.148 0.000 1.025 4 R HN 0.280 nan 8.270 nan 0.000 0.469 5 P HA -0.092 nan 4.420 nan 0.000 0.231 5 P C 0.165 177.495 177.300 0.050 0.000 1.158 5 P CA 0.978 64.110 63.100 0.053 0.000 0.763 5 P CB 0.308 32.032 31.700 0.040 0.000 0.805 6 L N -4.802 116.476 121.223 0.092 0.000 3.086 6 L HA 0.337 4.677 4.340 -0.001 0.000 0.274 6 L C 1.311 178.147 176.870 -0.058 0.000 1.184 6 L CA 0.414 55.272 54.840 0.030 0.000 1.002 6 L CB 0.135 42.238 42.059 0.074 0.000 1.383 6 L HN -0.191 nan 8.230 nan 0.000 0.582 7 F N -0.779 119.171 119.950 -0.000 0.000 2.199 7 F HA 0.167 4.694 4.527 -0.000 0.000 0.244 7 F C 2.140 177.940 175.800 -0.000 0.000 1.027 7 F CA 0.156 58.156 58.000 -0.000 0.000 1.207 7 F CB 0.267 39.267 39.000 -0.000 0.000 1.500 7 F HN -0.214 nan 8.300 nan 0.000 0.622 8 E N 0.951 121.295 120.200 0.239 0.000 2.017 8 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 8 E C 1.833 178.470 176.600 0.062 0.000 0.997 8 E CA 1.341 57.813 56.400 0.119 0.000 0.804 8 E CB -0.300 29.453 29.700 0.090 0.000 0.757 8 E HN 0.079 nan 8.360 nan 0.000 0.448 9 K N 0.388 120.823 120.400 0.060 0.000 2.442 9 K HA -0.127 4.192 4.320 -0.001 0.000 0.200 9 K C 0.320 176.923 176.600 0.005 0.000 1.045 9 K CA 0.904 57.209 56.287 0.030 0.000 0.937 9 K CB 0.027 32.547 32.500 0.032 0.000 0.757 9 K HN 0.131 nan 8.250 nan 0.000 0.474 10 K N -0.324 120.066 120.400 -0.017 0.000 2.792 10 K HA 0.143 4.462 4.320 -0.001 0.000 0.207 10 K C -0.213 176.357 176.600 -0.050 0.000 1.103 10 K CA -0.152 56.111 56.287 -0.040 0.000 1.048 10 K CB 1.007 33.470 32.500 -0.063 0.000 0.777 10 K HN -0.209 nan 8.250 nan 0.000 0.468 11 S N 1.131 116.816 115.700 -0.025 0.000 3.486 11 S HA -0.171 4.298 4.470 -0.001 0.000 0.371 11 S C -0.066 174.514 174.600 -0.034 0.000 1.001 11 S CA 0.468 58.659 58.200 -0.014 0.000 1.164 11 S CB -0.997 62.196 63.200 -0.011 0.000 0.911 11 S HN 0.404 nan 8.310 nan 0.000 0.472 12 L N 0.096 121.274 121.223 -0.075 0.000 2.334 12 L HA 0.649 4.989 4.340 -0.001 0.000 0.270 12 L C 0.511 177.373 176.870 -0.013 0.000 1.018 12 L CA -0.577 54.187 54.840 -0.126 0.000 0.811 12 L CB 1.538 43.409 42.059 -0.314 0.000 1.271 12 L HN 0.436 nan 8.230 nan 0.000 0.443 13 E N 1.023 121.260 120.200 0.062 0.000 2.892 13 E HA 0.501 4.850 4.350 -0.001 0.000 0.160 13 E C -0.707 176.184 176.600 0.485 0.000 0.783 13 E CA -0.820 55.780 56.400 0.334 0.000 0.983 13 E CB 0.392 30.208 29.700 0.192 0.000 1.958 13 E HN 0.280 nan 8.360 nan 0.000 0.371 14 I N 0.000 120.571 120.570 0.001 0.000 2.984 14 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 14 I CA 0.000 61.301 61.300 0.001 0.000 1.566 14 I CB 0.000 38.001 38.000 0.001 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494