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 3kyt_1_C DATA FIRST_RESID 686 DATA SEQUENCE KHKILHRLLQ DS 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 686 K HA 0.000 nan 4.320 nan 0.000 0.191 686 K C 0.000 176.509 176.600 -0.152 0.000 0.988 686 K CA 0.000 56.200 56.287 -0.146 0.000 0.838 686 K CB 0.000 32.350 32.500 -0.251 0.000 1.064 687 H N 0.607 119.683 119.070 0.010 0.000 2.815 687 H HA 0.043 4.605 4.556 0.009 0.000 0.232 687 H C -1.660 173.682 175.328 0.023 0.000 1.214 687 H CA -0.448 55.604 56.048 0.006 0.000 1.751 687 H CB -0.251 29.505 29.762 -0.010 0.000 1.673 687 H HN 0.212 nan 8.280 nan 0.000 0.445 688 K N 1.516 122.067 120.400 0.251 0.000 4.116 688 K HA -0.193 4.109 4.320 -0.031 0.000 0.277 688 K C 0.765 177.502 176.600 0.229 0.000 0.835 688 K CA 0.852 57.273 56.287 0.223 0.000 0.740 688 K CB -0.914 31.690 32.500 0.173 0.000 1.714 688 K HN 0.386 nan 8.250 nan 0.000 0.433 689 I N 0.602 121.248 120.570 0.126 0.000 2.546 689 I HA -0.190 3.961 4.170 -0.031 0.000 0.255 689 I C 2.136 178.299 176.117 0.076 0.000 1.163 689 I CA 0.986 62.335 61.300 0.083 0.000 1.457 689 I CB -0.026 37.996 38.000 0.038 0.000 1.092 689 I HN 0.447 nan 8.210 nan 0.000 0.434 690 L N -0.252 121.022 121.223 0.085 0.000 1.994 690 L HA -0.289 4.032 4.340 -0.031 0.000 0.208 690 L C 2.732 179.649 176.870 0.080 0.000 1.071 690 L CA 1.769 56.649 54.840 0.068 0.000 0.745 690 L CB -0.886 41.209 42.059 0.061 0.000 0.892 690 L HN 0.425 nan 8.230 nan 0.000 0.431 691 H N 0.421 119.513 119.070 0.036 0.000 2.292 691 H HA -0.253 4.279 4.556 -0.041 0.000 0.292 691 H C 2.371 177.721 175.328 0.037 0.000 1.100 691 H CA 1.984 58.054 56.048 0.037 0.000 1.238 691 H CB 0.048 29.839 29.762 0.048 0.000 1.355 691 H HN 0.175 nan 8.280 nan 0.000 0.484 692 R N 0.480 120.933 120.500 -0.078 0.000 2.070 692 R HA -0.081 4.240 4.340 -0.031 0.000 0.233 692 R C 2.972 179.204 176.300 -0.114 0.000 1.137 692 R CA 1.114 57.133 56.100 -0.135 0.000 0.945 692 R CB -0.767 29.544 30.300 0.017 0.000 0.845 692 R HN 0.421 nan 8.270 nan 0.000 0.430 693 L N 0.673 121.865 121.223 -0.051 0.000 2.079 693 L HA -0.203 4.119 4.340 -0.031 0.000 0.210 693 L C 2.477 179.316 176.870 -0.052 0.000 1.081 693 L CA 1.182 55.998 54.840 -0.039 0.000 0.752 693 L CB -0.439 41.611 42.059 -0.014 0.000 0.896 693 L HN 0.176 nan 8.230 nan 0.000 0.433 694 L N -1.077 120.106 121.223 -0.068 0.000 2.131 694 L HA -0.147 4.175 4.340 -0.031 0.000 0.206 694 L C 2.767 179.584 176.870 -0.090 0.000 1.087 694 L CA 0.769 55.571 54.840 -0.063 0.000 0.767 694 L CB -0.367 41.667 42.059 -0.042 0.000 0.917 694 L HN 0.310 nan 8.230 nan 0.000 0.441 695 Q N -0.499 119.203 119.800 -0.164 0.000 2.187 695 Q HA -0.090 4.231 4.340 -0.031 0.000 0.199 695 Q C 0.361 176.304 176.000 -0.095 0.000 0.957 695 Q CA 0.636 56.347 55.803 -0.154 0.000 0.857 695 Q CB -0.427 28.151 28.738 -0.267 0.000 0.929 695 Q HN 0.346 nan 8.270 nan 0.000 0.453 696 D N 2.068 122.415 120.400 -0.088 0.000 2.359 696 D HA 0.054 4.676 4.640 -0.031 0.000 0.250 696 D C -0.231 176.047 176.300 -0.036 0.000 1.264 696 D CA -0.038 53.930 54.000 -0.054 0.000 0.911 696 D CB 0.536 41.308 40.800 -0.046 0.000 1.056 696 D HN 0.025 nan 8.370 nan 0.000 0.499 697 S N 0.000 115.683 115.700 -0.029 0.000 2.498 697 S HA 0.000 4.451 4.470 -0.031 0.000 0.327 697 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 697 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517