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 2j37_1_S DATA FIRST_RESID 50 DATA SEQUENCE LGFPINFLTL YVTVQHK 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.918 176.870 0.080 0.000 1.165 50 L CA 0.000 54.878 54.840 0.064 0.000 0.813 50 L CB 0.000 42.086 42.059 0.046 0.000 0.961 51 G N 0.367 109.226 108.800 0.099 0.000 2.485 51 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 51 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 51 G C 1.147 176.160 174.900 0.188 0.000 1.115 51 G CA 1.269 46.438 45.100 0.116 0.000 0.751 51 G HN 0.237 nan 8.290 nan 0.000 0.567 52 F N 2.706 122.683 119.950 0.046 0.000 2.009 52 F HA 0.109 4.636 4.527 0.000 0.000 0.293 52 F C -0.038 175.835 175.800 0.121 0.000 1.156 52 F CA 0.389 58.423 58.000 0.057 0.000 1.168 52 F CB -1.220 37.786 39.000 0.010 0.000 0.981 52 F HN 0.054 nan 8.300 nan 0.000 0.475 53 P HA -0.193 nan 4.420 nan 0.000 0.213 53 P C 2.247 179.471 177.300 -0.125 0.000 1.170 53 P CA 2.487 65.359 63.100 -0.381 0.000 0.902 53 P CB -0.121 31.456 31.700 -0.205 0.000 0.789 54 I N -0.702 119.840 120.570 -0.047 0.000 2.143 54 I HA -0.334 3.836 4.170 0.000 0.000 0.245 54 I C 2.085 178.207 176.117 0.008 0.000 1.068 54 I CA 1.663 62.957 61.300 -0.009 0.000 1.326 54 I CB -0.683 37.325 38.000 0.013 0.000 1.028 54 I HN 0.036 nan 8.210 nan 0.000 0.412 55 N N 0.034 118.762 118.700 0.047 0.000 2.250 55 N HA -0.135 4.605 4.740 0.000 0.000 0.181 55 N C 1.803 177.377 175.510 0.106 0.000 1.017 55 N CA 1.135 54.236 53.050 0.084 0.000 0.866 55 N CB -0.187 38.380 38.487 0.134 0.000 0.985 55 N HN 0.268 nan 8.380 nan 0.000 0.429 56 F N 1.796 121.706 119.950 -0.068 0.000 2.259 56 F HA 0.006 4.533 4.527 0.000 0.000 0.298 56 F C 2.068 177.849 175.800 -0.032 0.000 1.088 56 F CA 0.385 58.342 58.000 -0.072 0.000 1.358 56 F CB -0.239 38.596 39.000 -0.276 0.000 1.040 56 F HN -0.091 nan 8.300 nan 0.000 0.505 57 L N -0.193 120.919 121.223 -0.186 0.000 2.072 57 L HA -0.082 4.258 4.340 0.000 0.000 0.205 57 L C 2.148 178.941 176.870 -0.129 0.000 1.079 57 L CA 2.340 57.079 54.840 -0.168 0.000 0.752 57 L CB -1.350 40.669 42.059 -0.067 0.000 0.906 57 L HN 0.076 nan 8.230 nan 0.000 0.436 58 T N 0.475 114.980 114.554 -0.082 0.000 2.720 58 T HA -0.196 4.154 4.350 0.000 0.000 0.268 58 T C 1.772 176.426 174.700 -0.077 0.000 1.037 58 T CA 1.919 63.987 62.100 -0.053 0.000 1.144 58 T CB -0.479 68.379 68.868 -0.018 0.000 0.864 58 T HN 0.393 nan 8.240 nan 0.000 0.444 59 L N 0.247 121.408 121.223 -0.103 0.000 2.005 59 L HA 0.034 4.374 4.340 0.000 0.000 0.207 59 L C 2.126 178.895 176.870 -0.168 0.000 1.072 59 L CA 1.665 56.445 54.840 -0.101 0.000 0.744 59 L CB -1.196 40.838 42.059 -0.041 0.000 0.895 59 L HN 0.329 nan 8.230 nan 0.000 0.433 60 Y N -0.760 119.251 120.300 -0.481 0.000 2.256 60 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 60 Y C 2.215 177.951 175.900 -0.274 0.000 1.155 60 Y CA 1.854 59.681 58.100 -0.454 0.000 1.203 60 Y CB 0.012 38.064 38.460 -0.681 0.000 0.980 60 Y HN 0.107 nan 8.280 nan 0.000 0.530 61 V N -0.608 119.133 119.914 -0.288 0.000 2.270 61 V HA -0.302 3.818 4.120 0.000 0.000 0.245 61 V C 2.208 178.175 176.094 -0.212 0.000 1.043 61 V CA 2.386 64.529 62.300 -0.262 0.000 1.014 61 V CB -1.067 30.723 31.823 -0.055 0.000 0.645 61 V HN 0.442 nan 8.190 nan 0.000 0.447 62 T N 0.348 114.828 114.554 -0.122 0.000 2.737 62 T HA -0.193 4.157 4.350 0.000 0.000 0.269 62 T C 1.900 176.537 174.700 -0.104 0.000 1.040 62 T CA 1.760 63.818 62.100 -0.070 0.000 1.142 62 T CB -0.329 68.512 68.868 -0.044 0.000 0.861 62 T HN 0.298 nan 8.240 nan 0.000 0.456 63 V N 1.411 121.225 119.914 -0.166 0.000 2.307 63 V HA -0.194 3.926 4.120 0.000 0.000 0.245 63 V C 2.649 178.611 176.094 -0.219 0.000 1.045 63 V CA 1.840 64.046 62.300 -0.157 0.000 1.024 63 V CB -0.751 30.989 31.823 -0.137 0.000 0.651 63 V HN 0.474 nan 8.190 nan 0.000 0.449 64 Q N -0.410 119.143 119.800 -0.411 0.000 2.124 64 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 64 Q C 0.656 176.417 176.000 -0.399 0.000 0.977 64 Q CA 1.146 56.651 55.803 -0.497 0.000 0.850 64 Q CB 0.027 28.261 28.738 -0.839 0.000 0.901 64 Q HN 0.645 nan 8.270 nan 0.000 0.429 65 H N 1.862 120.833 119.070 -0.166 0.000 2.908 65 H HA 0.169 4.725 4.556 0.000 0.000 0.269 65 H C 0.086 175.364 175.328 -0.083 0.000 1.303 65 H CA -0.189 55.793 56.048 -0.110 0.000 1.341 65 H CB 0.287 29.987 29.762 -0.103 0.000 1.519 65 H HN 0.087 nan 8.280 nan 0.000 0.505 66 K N 0.000 120.419 120.400 0.032 0.000 0.000 66 K HA 0.000 4.320 4.320 0.000 0.000 0.000 66 K CA 0.000 56.291 56.287 0.006 0.000 0.000 66 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000