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 3ipu_1_C DATA FIRST_RESID 681 DATA SEQUENCE SLTERHKILH RLLQE 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 681 S HA 0.000 nan 4.470 nan 0.000 0.327 681 S C 0.000 174.618 174.600 0.030 0.000 1.055 681 S CA 0.000 58.201 58.200 0.001 0.000 1.107 681 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 682 L N 0.947 122.191 121.223 0.034 0.000 2.083 682 L HA -0.087 4.253 4.340 0.000 0.000 0.209 682 L C 2.717 179.687 176.870 0.166 0.000 1.083 682 L CA 1.939 56.843 54.840 0.106 0.000 0.752 682 L CB -1.093 40.947 42.059 -0.031 0.000 0.899 682 L HN 0.915 nan 8.230 nan 0.000 0.433 683 T N -0.242 114.316 114.554 0.007 0.000 2.684 683 T HA -0.229 4.121 4.350 0.000 0.000 0.267 683 T C 1.653 176.335 174.700 -0.029 0.000 1.036 683 T CA 1.786 63.834 62.100 -0.086 0.000 1.148 683 T CB -0.288 68.424 68.868 -0.261 0.000 0.863 683 T HN 0.594 nan 8.240 nan 0.000 0.436 684 E N 1.314 121.506 120.200 -0.014 0.000 2.204 684 E HA -0.133 4.217 4.350 0.000 0.000 0.195 684 E C 2.005 178.611 176.600 0.010 0.000 0.990 684 E CA 0.887 57.288 56.400 0.002 0.000 0.821 684 E CB -0.200 29.498 29.700 -0.003 0.000 0.750 684 E HN 0.370 nan 8.360 nan 0.000 0.477 685 R N -0.217 120.297 120.500 0.024 0.000 2.317 685 R HA 0.113 4.453 4.340 0.000 0.000 0.208 685 R C -0.123 175.973 176.300 -0.340 0.000 0.914 685 R CA 0.237 56.272 56.100 -0.109 0.000 1.060 685 R CB 0.239 30.471 30.300 -0.114 0.000 1.015 685 R HN 0.297 nan 8.270 nan 0.000 0.498 686 H N -0.715 118.360 119.070 0.007 0.000 2.379 686 H HA 0.231 4.787 4.556 -0.000 0.000 0.229 686 H C 0.094 175.463 175.328 0.068 0.000 1.423 686 H CA -0.383 55.682 56.048 0.028 0.000 1.375 686 H CB 0.766 30.541 29.762 0.021 0.000 1.592 686 H HN -0.115 nan 8.280 nan 0.000 0.507 687 K N 0.486 120.952 120.400 0.111 0.000 2.103 687 K HA -0.014 4.306 4.320 0.000 0.000 0.204 687 K C 1.204 177.873 176.600 0.116 0.000 1.052 687 K CA 1.109 57.476 56.287 0.133 0.000 0.945 687 K CB 0.284 32.830 32.500 0.076 0.000 0.722 687 K HN 0.379 nan 8.250 nan 0.000 0.443 688 I N 0.636 121.255 120.570 0.083 0.000 2.233 688 I HA -0.243 3.928 4.170 0.000 0.000 0.243 688 I C 2.219 178.380 176.117 0.073 0.000 1.093 688 I CA 0.602 61.936 61.300 0.058 0.000 1.380 688 I CB -0.229 37.795 38.000 0.040 0.000 1.067 688 I HN 0.052 nan 8.210 nan 0.000 0.413 689 L N 0.588 121.878 121.223 0.111 0.000 2.042 689 L HA -0.308 4.032 4.340 0.000 0.000 0.210 689 L C 2.667 179.614 176.870 0.129 0.000 1.076 689 L CA 2.044 56.949 54.840 0.109 0.000 0.749 689 L CB -0.988 41.150 42.059 0.131 0.000 0.893 689 L HN 0.334 nan 8.230 nan 0.000 0.432 690 H N -0.722 118.379 119.070 0.051 0.000 2.319 690 H HA -0.220 4.336 4.556 0.000 0.000 0.299 690 H C 2.450 177.792 175.328 0.022 0.000 1.092 690 H CA 1.753 57.821 56.048 0.034 0.000 1.302 690 H CB 0.176 29.964 29.762 0.043 0.000 1.373 690 H HN 0.305 nan 8.280 nan 0.000 0.497 691 R N 0.482 120.915 120.500 -0.112 0.000 2.081 691 R HA -0.101 4.239 4.340 0.000 0.000 0.235 691 R C 2.655 178.900 176.300 -0.092 0.000 1.131 691 R CA 1.195 57.197 56.100 -0.164 0.000 0.960 691 R CB -0.087 30.166 30.300 -0.078 0.000 0.856 691 R HN 0.352 nan 8.270 nan 0.000 0.436 692 L N 0.583 121.788 121.223 -0.031 0.000 2.083 692 L HA -0.211 4.129 4.340 0.000 0.000 0.209 692 L C 2.382 179.243 176.870 -0.014 0.000 1.083 692 L CA 1.150 55.982 54.840 -0.014 0.000 0.752 692 L CB -0.406 41.657 42.059 0.008 0.000 0.899 692 L HN 0.266 nan 8.230 nan 0.000 0.433 693 L N -0.890 120.331 121.223 -0.003 0.000 2.056 693 L HA -0.212 4.129 4.340 0.000 0.000 0.207 693 L C 2.704 179.562 176.870 -0.020 0.000 1.078 693 L CA 1.218 56.064 54.840 0.010 0.000 0.749 693 L CB -0.466 41.633 42.059 0.066 0.000 0.901 693 L HN 0.309 nan 8.230 nan 0.000 0.433 694 Q N -0.500 119.249 119.800 -0.085 0.000 2.084 694 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 694 Q C 0.497 176.461 176.000 -0.059 0.000 0.978 694 Q CA 1.224 56.968 55.803 -0.098 0.000 0.844 694 Q CB 0.294 28.909 28.738 -0.205 0.000 0.898 694 Q HN 0.427 nan 8.270 nan 0.000 0.426 695 E N 0.000 120.165 120.200 -0.058 0.000 0.000 695 E HA 0.000 4.350 4.350 0.000 0.000 0.000 695 E CA 0.000 56.380 56.400 -0.034 0.000 0.000 695 E CB 0.000 29.686 29.700 -0.024 0.000 0.000 695 E HN 0.000 nan 8.360 nan 0.000 0.000