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 2rlg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALYKKFKKKL LKSLKRLG 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 A HA 0.000 3.985 4.320 -0.559 0.000 0.244 1 A C 0.000 177.343 177.584 -0.402 0.000 1.274 1 A CA 0.000 51.806 52.037 -0.384 0.000 0.836 1 A CB 0.000 18.849 19.000 -0.251 0.000 0.831 2 L N -6.592 114.296 121.223 -0.559 0.000 2.683 2 L HA 0.115 4.282 4.340 -0.288 0.000 0.312 2 L C -0.220 176.199 176.870 -0.753 0.000 1.110 2 L CA 0.722 55.276 54.840 -0.476 0.000 1.560 2 L CB -0.612 41.251 42.059 -0.326 0.000 2.641 2 L HN 0.048 7.864 8.230 -0.689 0.000 0.526 3 Y N 2.346 122.074 120.300 -0.953 0.000 2.298 3 Y HA -0.254 2.632 4.550 -2.774 0.000 0.287 3 Y C 1.277 176.882 175.900 -0.491 0.000 1.164 3 Y CA 1.357 58.764 58.100 -1.156 0.000 1.229 3 Y CB -2.163 36.005 38.460 -0.486 0.000 0.977 3 Y HN 0.063 7.591 8.280 -1.253 0.000 0.538 4 K N -1.215 119.072 120.400 -0.189 0.000 2.152 4 K HA -0.411 3.900 4.320 -0.014 0.000 0.206 4 K C 2.100 178.692 176.600 -0.014 0.000 1.048 4 K CA 2.850 59.096 56.287 -0.067 0.000 0.933 4 K CB -1.163 31.289 32.500 -0.080 0.000 0.721 4 K HN 0.310 8.361 8.250 -0.275 0.034 0.447 5 K N -0.009 120.365 120.400 -0.043 0.000 2.025 5 K HA -0.253 4.114 4.320 0.078 0.000 0.207 5 K C 2.206 178.973 176.600 0.279 0.000 1.049 5 K CA 2.992 59.342 56.287 0.104 0.000 0.933 5 K CB -0.172 32.412 32.500 0.140 0.000 0.714 5 K HN -0.015 7.961 8.250 -0.182 0.164 0.438 6 F N -1.779 118.219 119.950 0.081 0.000 2.154 6 F HA -0.374 4.181 4.527 0.046 0.000 0.301 6 F C 2.355 178.179 175.800 0.041 0.000 1.087 6 F CA 0.948 58.986 58.000 0.062 0.000 1.274 6 F CB -1.241 37.802 39.000 0.071 0.000 1.009 6 F HN -0.622 7.658 8.300 0.119 0.091 0.485 7 K N -0.871 119.665 120.400 0.226 0.000 2.148 7 K HA -0.346 4.048 4.320 0.124 0.000 0.204 7 K C 1.814 178.472 176.600 0.097 0.000 1.050 7 K CA 2.916 59.280 56.287 0.128 0.000 0.942 7 K CB -0.796 31.755 32.500 0.085 0.000 0.724 7 K HN 0.160 8.418 8.250 0.199 0.112 0.446 8 K N -0.229 120.232 120.400 0.102 0.000 2.032 8 K HA -0.357 3.997 4.320 0.055 0.000 0.209 8 K C 2.085 178.725 176.600 0.067 0.000 1.048 8 K CA 3.024 59.355 56.287 0.074 0.000 0.927 8 K CB -0.445 32.099 32.500 0.073 0.000 0.712 8 K HN 0.050 8.227 8.250 0.124 0.147 0.441 9 K N -0.844 119.607 120.400 0.084 0.000 2.228 9 K HA -0.160 4.184 4.320 0.040 0.000 0.202 9 K C 2.302 178.928 176.600 0.043 0.000 1.051 9 K CA 2.118 58.437 56.287 0.054 0.000 0.960 9 K CB -0.322 32.205 32.500 0.045 0.000 0.743 9 K HN -0.700 7.623 8.250 0.122 0.000 0.458 10 L N -0.317 120.943 121.223 0.063 0.000 2.395 10 L HA 0.012 4.370 4.340 0.030 0.000 0.218 10 L C 1.572 178.465 176.870 0.038 0.000 1.130 10 L CA 2.629 57.497 54.840 0.048 0.000 0.826 10 L CB 0.077 42.177 42.059 0.068 0.000 0.941 10 L HN 0.205 8.256 8.230 0.093 0.236 0.451 11 L N -1.220 120.027 121.223 0.041 0.000 2.095 11 L HA -0.183 4.174 4.340 0.028 0.000 0.204 11 L C 1.144 178.028 176.870 0.022 0.000 1.080 11 L CA 3.644 58.503 54.840 0.030 0.000 0.759 11 L CB -1.190 40.888 42.059 0.031 0.000 0.914 11 L HN 0.372 8.390 8.230 0.050 0.242 0.439 12 K N 0.413 120.826 120.400 0.022 0.000 1.991 12 K HA -0.410 3.919 4.320 0.015 0.000 0.212 12 K C 1.885 178.492 176.600 0.012 0.000 1.049 12 K CA 3.172 59.468 56.287 0.016 0.000 0.932 12 K CB -0.342 32.167 32.500 0.016 0.000 0.717 12 K HN -0.602 7.665 8.250 0.028 0.000 0.441 13 S N -2.039 113.668 115.700 0.011 0.000 2.356 13 S HA -0.338 4.135 4.470 0.004 0.000 0.223 13 S C 1.407 176.012 174.600 0.008 0.000 1.032 13 S CA 2.210 60.413 58.200 0.006 0.000 1.005 13 S CB 0.175 63.377 63.200 0.003 0.000 0.867 13 S HN -0.737 7.581 8.310 0.014 0.000 0.449 14 L N 0.601 121.831 121.223 0.012 0.000 2.040 14 L HA -0.376 3.970 4.340 0.011 0.000 0.228 14 L C 1.043 177.918 176.870 0.009 0.000 1.092 14 L CA 2.701 57.549 54.840 0.012 0.000 0.805 14 L CB 0.242 42.311 42.059 0.017 0.000 0.905 14 L HN -0.130 7.977 8.230 0.016 0.133 0.443 15 K N -2.928 117.477 120.400 0.009 0.000 2.139 15 K HA -0.079 4.245 4.320 0.007 0.000 0.217 15 K C 1.736 178.339 176.600 0.006 0.000 1.025 15 K CA 1.311 57.602 56.287 0.007 0.000 0.947 15 K CB 0.521 33.026 32.500 0.008 0.000 0.897 15 K HN -0.588 7.677 8.250 0.011 -0.008 0.457 16 R N -2.374 118.129 120.500 0.006 0.000 1.981 16 R HA 0.003 4.345 4.340 0.003 0.000 0.207 16 R C 1.213 177.515 176.300 0.003 0.000 1.375 16 R CA 0.953 57.055 56.100 0.004 0.000 1.068 16 R CB 0.963 31.266 30.300 0.004 0.000 0.890 16 R HN -0.108 8.166 8.270 0.007 0.000 0.481 17 L N -10.013 111.212 121.223 0.004 0.000 1.284 17 L HA 0.020 4.419 4.340 0.004 -0.057 0.503 17 L C -2.054 174.818 176.870 0.004 0.000 0.785 17 L CA 0.426 55.268 54.840 0.003 0.000 2.117 17 L CB -0.358 41.701 42.059 0.001 0.000 1.271 17 L HN -0.413 7.820 8.230 0.005 0.000 0.459 18 G N 0.000 108.803 108.800 0.004 0.000 0.000 18 G HA2 0.000 nan 3.960 nan 0.000 0.000 18 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 18 G CA 0.000 45.103 45.100 0.005 0.000 0.000 18 G HN 0.000 8.293 8.290 0.004 0.000 0.000