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 1a61_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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.341 110.150 108.800 0.015 0.000 2.233 2 G HA2 -0.213 3.750 3.960 0.004 0.000 0.270 2 G HA3 -0.213 3.750 3.960 0.004 0.000 0.270 2 G C -0.335 174.579 174.900 0.025 0.000 1.011 2 G CA 0.839 45.949 45.100 0.016 0.000 0.762 2 G HN 1.374 nan 8.290 nan 0.000 0.511 3 L N 0.379 121.620 121.223 0.030 0.000 2.324 3 L HA 0.418 4.760 4.340 0.004 0.000 0.274 3 L C 0.989 177.893 176.870 0.056 0.000 1.012 3 L CA -0.915 53.949 54.840 0.041 0.000 0.859 3 L CB 1.114 43.192 42.059 0.031 0.000 1.224 3 L HN 0.093 nan 8.230 nan 0.000 0.429 4 R N 3.699 124.251 120.500 0.088 0.000 2.489 4 R HA 0.062 4.404 4.340 0.004 0.000 0.287 4 R C -1.396 174.961 176.300 0.095 0.000 1.053 4 R CA -1.369 54.805 56.100 0.124 0.000 1.036 4 R CB 0.589 31.027 30.300 0.230 0.000 0.966 4 R HN 0.310 nan 8.270 nan 0.000 0.432 5 P HA -0.146 nan 4.420 nan 0.000 0.219 5 P C 0.534 177.807 177.300 -0.044 0.000 1.146 5 P CA 0.986 64.091 63.100 0.009 0.000 0.808 5 P CB 0.282 31.985 31.700 0.004 0.000 0.779 6 L N -3.698 117.471 121.223 -0.090 0.000 2.640 6 L HA 0.257 4.599 4.340 0.004 0.000 0.230 6 L C 1.284 177.759 176.870 -0.658 0.000 1.123 6 L CA 0.698 55.317 54.840 -0.368 0.000 0.900 6 L CB -0.917 40.872 42.059 -0.449 0.000 1.146 6 L HN -0.120 nan 8.230 nan 0.000 0.484 7 F N -0.913 119.037 119.950 -0.000 0.000 2.009 7 F HA 0.162 4.689 4.527 -0.000 0.000 0.228 7 F C 2.148 177.948 175.800 -0.000 0.000 1.168 7 F CA -0.120 57.880 58.000 -0.000 0.000 1.286 7 F CB -0.309 38.691 39.000 -0.000 0.000 1.725 7 F HN -0.206 nan 8.300 nan 0.000 0.418 8 E N 1.166 121.480 120.200 0.190 0.000 2.038 8 E HA -0.159 4.194 4.350 0.004 0.000 0.195 8 E C 1.782 178.415 176.600 0.055 0.000 1.000 8 E CA 1.501 57.962 56.400 0.102 0.000 0.803 8 E CB -0.312 29.437 29.700 0.081 0.000 0.750 8 E HN 0.152 nan 8.360 nan 0.000 0.448 9 K N 0.403 120.828 120.400 0.041 0.000 2.360 9 K HA -0.099 4.224 4.320 0.004 0.000 0.201 9 K C 1.229 177.828 176.600 -0.002 0.000 1.046 9 K CA 0.892 57.187 56.287 0.015 0.000 0.945 9 K CB 0.033 32.538 32.500 0.008 0.000 0.750 9 K HN 0.094 nan 8.250 nan 0.000 0.464 10 K N -0.113 120.280 120.400 -0.011 0.000 2.402 10 K HA 0.079 4.401 4.320 0.004 0.000 0.204 10 K C 0.057 176.652 176.600 -0.009 0.000 1.056 10 K CA -0.033 56.237 56.287 -0.028 0.000 1.069 10 K CB 0.734 33.189 32.500 -0.075 0.000 0.888 10 K HN -0.105 nan 8.250 nan 0.000 0.546 11 S N 1.136 116.847 115.700 0.017 0.000 3.641 11 S HA -0.139 4.334 4.470 0.004 0.000 0.346 11 S C -0.242 174.383 174.600 0.041 0.000 1.074 11 S CA 0.293 58.512 58.200 0.031 0.000 1.026 11 S CB -1.246 61.965 63.200 0.018 0.000 0.908 11 S HN 0.245 nan 8.310 nan 0.000 0.479 12 L N 0.984 122.245 121.223 0.063 0.000 2.331 12 L HA 0.633 4.975 4.340 0.004 0.000 0.275 12 L C 0.794 177.804 176.870 0.233 0.000 1.022 12 L CA -0.827 54.072 54.840 0.099 0.000 0.812 12 L CB 1.457 43.525 42.059 0.014 0.000 1.257 12 L HN 0.292 nan 8.230 nan 0.000 0.435 13 E N 0.872 121.195 120.200 0.206 0.000 2.664 13 E HA 0.353 4.705 4.350 0.004 0.000 0.245 13 E C -0.427 176.291 176.600 0.198 0.000 1.016 13 E CA -1.032 55.473 56.400 0.175 0.000 0.963 13 E CB 1.172 30.921 29.700 0.080 0.000 1.360 13 E HN 0.391 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494