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 3kmg_1_E DATA FIRST_RESID 682 DATA SEQUENCE SLTERHKILH RLLQEGSP 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 682 S HA 0.000 nan 4.470 nan 0.000 0.327 682 S C 0.000 174.593 174.600 -0.011 0.000 1.055 682 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 682 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 683 L N 4.201 125.417 121.223 -0.010 0.000 2.534 683 L HA 0.284 4.623 4.340 -0.000 0.000 0.271 683 L C 1.146 178.005 176.870 -0.018 0.000 1.178 683 L CA 0.441 55.273 54.840 -0.014 0.000 0.907 683 L CB 0.254 42.306 42.059 -0.012 0.000 1.164 683 L HN 0.484 nan 8.230 nan 0.000 0.482 684 T N -0.392 114.147 114.554 -0.023 0.000 2.814 684 T HA 0.135 4.485 4.350 -0.000 0.000 0.284 684 T C 0.202 174.881 174.700 -0.034 0.000 0.998 684 T CA -0.874 61.209 62.100 -0.029 0.000 0.935 684 T CB 0.987 69.835 68.868 -0.033 0.000 1.167 684 T HN 0.641 nan 8.240 nan 0.000 0.545 685 E N 1.105 121.279 120.200 -0.044 0.000 2.491 685 E HA -0.016 4.334 4.350 -0.000 0.000 0.250 685 E C -0.169 176.406 176.600 -0.042 0.000 1.061 685 E CA -0.415 55.949 56.400 -0.060 0.000 0.942 685 E CB 0.321 29.972 29.700 -0.083 0.000 0.957 685 E HN 0.294 nan 8.360 nan 0.000 0.480 686 R N 2.930 123.420 120.500 -0.016 0.000 2.459 686 R HA 0.148 4.487 4.340 -0.000 0.000 0.281 686 R C -0.162 176.187 176.300 0.080 0.000 1.050 686 R CA -0.455 55.596 56.100 -0.083 0.000 1.055 686 R CB 0.149 30.397 30.300 -0.086 0.000 1.045 686 R HN 0.782 nan 8.270 nan 0.000 0.495 687 H N -0.822 118.319 119.070 0.119 0.000 2.826 687 H HA -0.172 4.384 4.556 -0.000 0.000 0.306 687 H C 1.172 176.641 175.328 0.235 0.000 1.235 687 H CA 1.074 57.211 56.048 0.149 0.000 1.150 687 H CB -0.976 28.854 29.762 0.114 0.000 1.409 687 H HN 0.682 nan 8.280 nan 0.000 0.420 688 K N 0.941 121.448 120.400 0.180 0.000 2.032 688 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 688 K C 1.722 178.407 176.600 0.143 0.000 1.048 688 K CA 2.214 58.581 56.287 0.134 0.000 0.927 688 K CB -0.026 32.501 32.500 0.046 0.000 0.712 688 K HN 0.595 nan 8.250 nan 0.000 0.441 689 I N 0.772 121.406 120.570 0.108 0.000 2.353 689 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 689 I C 2.193 178.357 176.117 0.078 0.000 1.119 689 I CA 0.717 62.064 61.300 0.078 0.000 1.417 689 I CB -0.177 37.854 38.000 0.052 0.000 1.078 689 I HN 0.171 nan 8.210 nan 0.000 0.421 690 L N -0.025 121.249 121.223 0.086 0.000 2.017 690 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 690 L C 2.786 179.651 176.870 -0.007 0.000 1.073 690 L CA 1.366 56.217 54.840 0.019 0.000 0.745 690 L CB -0.986 41.060 42.059 -0.021 0.000 0.894 690 L HN 0.343 nan 8.230 nan 0.000 0.432 691 H N -0.252 118.846 119.070 0.047 0.000 2.321 691 H HA -0.232 4.324 4.556 -0.000 0.000 0.295 691 H C 2.463 177.803 175.328 0.021 0.000 1.102 691 H CA 1.961 58.029 56.048 0.032 0.000 1.266 691 H CB -0.048 29.739 29.762 0.041 0.000 1.363 691 H HN 0.259 nan 8.280 nan 0.000 0.492 692 R N 0.513 121.098 120.500 0.142 0.000 2.075 692 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 692 R C 2.614 178.943 176.300 0.048 0.000 1.126 692 R CA 0.647 56.796 56.100 0.081 0.000 0.963 692 R CB -0.061 30.278 30.300 0.064 0.000 0.858 692 R HN 0.205 nan 8.270 nan 0.000 0.435 693 L N 0.413 121.657 121.223 0.036 0.000 2.046 693 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 693 L C 2.363 179.238 176.870 0.008 0.000 1.077 693 L CA 1.132 55.982 54.840 0.017 0.000 0.747 693 L CB -0.367 41.696 42.059 0.008 0.000 0.896 693 L HN 0.262 nan 8.230 nan 0.000 0.432 694 L N -0.881 120.343 121.223 0.001 0.000 2.046 694 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 694 L C 2.686 179.563 176.870 0.012 0.000 1.077 694 L CA 1.151 55.987 54.840 -0.007 0.000 0.747 694 L CB -0.353 41.685 42.059 -0.034 0.000 0.896 694 L HN 0.342 nan 8.230 nan 0.000 0.432 695 Q N -0.696 119.123 119.800 0.032 0.000 2.354 695 Q HA -0.026 4.314 4.340 -0.000 0.000 0.203 695 Q C 1.193 177.210 176.000 0.027 0.000 0.933 695 Q CA 0.837 56.662 55.803 0.037 0.000 0.901 695 Q CB 0.590 29.365 28.738 0.060 0.000 1.007 695 Q HN 0.597 nan 8.270 nan 0.000 0.495 696 E N -0.675 119.540 120.200 0.025 0.000 2.606 696 E HA 0.286 4.636 4.350 -0.000 0.000 0.224 696 E C 0.383 176.992 176.600 0.014 0.000 0.930 696 E CA 0.267 56.678 56.400 0.019 0.000 1.125 696 E CB 1.335 31.047 29.700 0.021 0.000 1.123 696 E HN 0.246 nan 8.360 nan 0.000 0.522 697 G N 1.717 110.525 108.800 0.012 0.000 2.782 697 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.228 697 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.228 697 G C -0.041 174.865 174.900 0.009 0.000 1.372 697 G CA -0.299 44.806 45.100 0.008 0.000 0.862 697 G HN 0.134 nan 8.290 nan 0.000 0.547 698 S N 1.376 117.080 115.700 0.007 0.000 2.589 698 S HA 0.565 5.035 4.470 -0.000 0.000 0.265 698 S C -1.038 173.566 174.600 0.008 0.000 1.342 698 S CA -0.022 58.182 58.200 0.007 0.000 1.005 698 S CB 0.585 63.788 63.200 0.005 0.000 0.909 698 S HN 0.823 nan 8.310 nan 0.000 0.555 699 P HA 0.000 nan 4.420 nan 0.000 0.000 699 P CA 0.000 63.105 63.100 0.008 0.000 0.000 699 P CB 0.000 31.705 31.700 0.009 0.000 0.000