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 3fks_1_Z DATA FIRST_RESID 121 DATA SEQUENCE AEAAIQVEVL E 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 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A C 0.000 177.584 177.584 -0.000 0.000 1.274 121 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 121 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 122 E N 0.474 120.674 120.200 -0.000 0.000 1.774 122 E HA 0.515 4.865 4.350 -0.000 0.000 0.265 122 E C 0.847 177.447 176.600 -0.000 0.000 1.207 122 E CA 0.708 57.108 56.400 -0.000 0.000 1.054 122 E CB -0.141 29.559 29.700 -0.000 0.000 1.074 122 E HN 2.003 10.363 8.360 -0.000 0.000 0.433 123 A N 1.539 124.359 122.820 -0.000 0.000 1.831 123 A HA 0.362 4.682 4.320 -0.000 0.000 0.213 123 A C 2.618 180.202 177.584 -0.000 0.000 1.223 123 A CA 1.547 53.584 52.037 -0.000 0.000 0.604 123 A CB -0.712 18.288 19.000 -0.000 0.000 0.878 123 A HN 1.280 9.430 8.150 -0.000 0.000 0.450 124 A N -0.291 122.529 122.820 -0.000 0.000 1.972 124 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 124 A C 2.356 179.940 177.584 -0.000 0.000 1.169 124 A CA 2.259 54.296 52.037 -0.000 0.000 0.635 124 A CB -1.340 17.660 19.000 -0.000 0.000 0.810 124 A HN 1.208 9.358 8.150 -0.000 0.000 0.446 125 I N -1.143 119.427 120.570 -0.000 0.000 2.099 125 I HA -0.093 4.077 4.170 -0.000 0.000 0.239 125 I C 2.823 178.940 176.117 -0.000 0.000 1.066 125 I CA 2.923 64.223 61.300 -0.000 0.000 1.324 125 I CB -1.966 36.034 38.000 -0.000 0.000 1.037 125 I HN 0.647 8.857 8.210 -0.000 0.000 0.401 126 Q N 0.052 119.852 119.800 -0.000 0.000 2.369 126 Q HA 0.231 4.571 4.340 -0.000 0.000 0.206 126 Q C 2.395 178.395 176.000 -0.000 0.000 0.963 126 Q CA 2.074 57.877 55.803 -0.000 0.000 0.894 126 Q CB -1.628 27.110 28.738 -0.000 0.000 0.965 126 Q HN 1.674 9.944 8.270 -0.000 0.000 0.475 127 V N -0.125 119.789 119.914 -0.000 0.000 2.591 127 V HA 0.234 4.354 4.120 -0.000 0.000 0.249 127 V C 1.984 178.078 176.094 -0.000 0.000 1.053 127 V CA 2.003 64.303 62.300 -0.000 0.000 1.068 127 V CB -0.770 31.053 31.823 -0.000 0.000 0.689 127 V HN 0.656 8.846 8.190 -0.000 0.000 0.462 128 E N 0.488 120.688 120.200 -0.000 0.000 2.354 128 E HA 0.561 4.911 4.350 -0.000 0.000 0.260 128 E C 1.404 178.004 176.600 -0.000 0.000 1.405 128 E CA 0.603 57.003 56.400 -0.000 0.000 1.728 128 E CB -0.606 29.094 29.700 -0.000 0.000 1.471 128 E HN 1.251 9.611 8.360 -0.000 0.000 0.441 129 V N -0.997 118.917 119.914 -0.000 0.000 2.626 129 V HA 0.238 4.358 4.120 -0.000 0.000 0.252 129 V C 2.356 178.450 176.094 -0.000 0.000 1.067 129 V CA 2.948 65.248 62.300 -0.000 0.000 1.081 129 V CB 0.058 31.881 31.823 -0.000 0.000 0.686 129 V HN 1.056 9.246 8.190 -0.000 0.000 0.468 130 L N -2.197 119.026 121.223 -0.000 0.000 3.679 130 L HA 0.793 5.133 4.340 -0.000 0.000 0.342 130 L C 1.152 178.022 176.870 -0.000 0.000 1.170 130 L CA 1.467 56.307 54.840 -0.000 0.000 1.221 130 L CB -1.137 40.922 42.059 -0.000 0.000 1.654 130 L HN 0.683 8.913 8.230 -0.000 0.000 0.628 131 E N 0.000 120.200 120.200 -0.000 0.000 0.000 131 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 131 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 131 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 131 E HN 0.000 8.360 8.360 -0.000 0.000 0.000