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 3gis_1_A 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.776 109.585 108.800 0.015 0.000 2.196 2 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.268 2 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.268 2 G C -0.282 174.632 174.900 0.023 0.000 0.975 2 G CA 0.781 45.890 45.100 0.015 0.000 0.648 2 G HN 1.385 nan 8.290 nan 0.000 0.538 3 L N 1.010 122.251 121.223 0.030 0.000 2.301 3 L HA 0.448 4.788 4.340 -0.001 0.000 0.278 3 L C 0.790 177.696 176.870 0.059 0.000 1.022 3 L CA -0.900 53.966 54.840 0.042 0.000 0.854 3 L CB 1.177 43.256 42.059 0.033 0.000 1.226 3 L HN 0.079 nan 8.230 nan 0.000 0.429 4 R N 3.811 124.368 120.500 0.095 0.000 2.370 4 R HA 0.103 4.442 4.340 -0.001 0.000 0.309 4 R C -1.572 174.796 176.300 0.114 0.000 1.059 4 R CA -1.505 54.678 56.100 0.138 0.000 0.981 4 R CB 0.538 30.995 30.300 0.261 0.000 0.972 4 R HN 0.303 nan 8.270 nan 0.000 0.437 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.622 177.893 177.300 -0.048 0.000 1.150 5 P CA 1.078 64.184 63.100 0.010 0.000 0.843 5 P CB 0.247 31.949 31.700 0.003 0.000 0.787 6 L N -3.609 117.557 121.223 -0.095 0.000 2.591 6 L HA 0.154 4.494 4.340 -0.001 0.000 0.228 6 L C 1.050 177.467 176.870 -0.754 0.000 1.133 6 L CA 1.160 55.768 54.840 -0.387 0.000 0.880 6 L CB -0.867 40.907 42.059 -0.475 0.000 1.033 6 L HN -0.076 nan 8.230 nan 0.000 0.450 7 F N -1.859 118.091 119.950 -0.000 0.000 1.921 7 F HA 0.138 4.665 4.527 -0.000 0.000 0.221 7 F C 2.038 177.838 175.800 -0.000 0.000 1.250 7 F CA -0.303 57.697 58.000 -0.000 0.000 1.296 7 F CB -0.287 38.714 39.000 -0.000 0.000 1.897 7 F HN -0.266 nan 8.300 nan 0.000 0.209 8 E N 1.106 121.439 120.200 0.222 0.000 2.114 8 E HA -0.174 4.176 4.350 -0.001 0.000 0.199 8 E C 1.696 178.335 176.600 0.065 0.000 1.008 8 E CA 1.400 57.868 56.400 0.113 0.000 0.810 8 E CB -0.220 29.530 29.700 0.084 0.000 0.739 8 E HN 0.072 nan 8.360 nan 0.000 0.456 9 K N 0.276 120.706 120.400 0.050 0.000 2.442 9 K HA -0.027 4.293 4.320 -0.001 0.000 0.198 9 K C 0.742 177.343 176.600 0.000 0.000 1.042 9 K CA 0.751 57.050 56.287 0.019 0.000 0.958 9 K CB 0.173 32.679 32.500 0.010 0.000 0.766 9 K HN 0.110 nan 8.250 nan 0.000 0.474 10 K N -0.161 120.235 120.400 -0.006 0.000 2.506 10 K HA 0.149 4.469 4.320 -0.001 0.000 0.204 10 K C -0.323 176.274 176.600 -0.005 0.000 1.045 10 K CA -0.060 56.211 56.287 -0.026 0.000 1.074 10 K CB 0.771 33.225 32.500 -0.078 0.000 0.842 10 K HN -0.169 nan 8.250 nan 0.000 0.514 11 S N 1.144 116.858 115.700 0.023 0.000 3.581 11 S HA -0.167 4.303 4.470 -0.001 0.000 0.354 11 S C -0.130 174.500 174.600 0.050 0.000 1.059 11 S CA 0.642 58.863 58.200 0.035 0.000 1.060 11 S CB -1.224 61.988 63.200 0.020 0.000 0.908 11 S HN 0.342 nan 8.310 nan 0.000 0.475 12 L N 0.208 121.480 121.223 0.080 0.000 2.342 12 L HA 0.600 4.939 4.340 -0.001 0.000 0.271 12 L C 0.776 177.814 176.870 0.281 0.000 1.008 12 L CA -0.727 54.190 54.840 0.128 0.000 0.818 12 L CB 1.606 43.689 42.059 0.039 0.000 1.296 12 L HN 0.198 nan 8.230 nan 0.000 0.427 13 E N 0.124 120.475 120.200 0.251 0.000 2.639 13 E HA 0.758 5.107 4.350 -0.001 0.000 0.219 13 E C -0.620 176.076 176.600 0.161 0.000 0.800 13 E CA -0.926 55.580 56.400 0.176 0.000 1.002 13 E CB 2.078 31.819 29.700 0.067 0.000 1.621 13 E HN 0.692 nan 8.360 nan 0.000 0.396 14 G N -0.117 108.682 108.800 -0.002 0.000 2.742 14 G HA2 0.482 4.442 3.960 -0.001 0.000 0.296 14 G HA3 0.482 4.442 3.960 -0.001 0.000 0.296 14 G C -1.243 173.656 174.900 -0.002 0.000 1.436 14 G CA -0.624 44.475 45.100 -0.002 0.000 0.928 14 G HN 0.184 nan 8.290 nan 0.000 0.520 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535