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 3ips_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 0.000 174.629 174.600 0.048 0.000 1.055 681 S CA 0.000 58.210 58.200 0.016 0.000 1.107 681 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 682 L N 0.734 121.990 121.223 0.056 0.000 2.083 682 L HA -0.082 4.258 4.340 0.000 0.000 0.209 682 L C 2.669 179.658 176.870 0.199 0.000 1.083 682 L CA 1.878 56.804 54.840 0.144 0.000 0.752 682 L CB -0.884 41.182 42.059 0.012 0.000 0.899 682 L HN 0.934 nan 8.230 nan 0.000 0.433 683 T N -0.331 114.243 114.554 0.034 0.000 2.746 683 T HA -0.221 4.129 4.350 0.000 0.000 0.267 683 T C 1.592 176.319 174.700 0.046 0.000 1.039 683 T CA 1.776 63.851 62.100 -0.042 0.000 1.142 683 T CB -0.220 68.525 68.868 -0.205 0.000 0.866 683 T HN 0.590 nan 8.240 nan 0.000 0.444 684 E N 1.093 121.320 120.200 0.046 0.000 2.358 684 E HA -0.034 4.316 4.350 0.000 0.000 0.195 684 E C 1.976 178.590 176.600 0.023 0.000 1.010 684 E CA 0.602 57.032 56.400 0.050 0.000 0.856 684 E CB -0.142 29.576 29.700 0.030 0.000 0.795 684 E HN 0.348 nan 8.360 nan 0.000 0.504 685 R N -0.169 120.335 120.500 0.006 0.000 2.317 685 R HA 0.126 4.466 4.340 0.000 0.000 0.208 685 R C -0.074 175.986 176.300 -0.400 0.000 0.914 685 R CA 0.343 56.349 56.100 -0.158 0.000 1.060 685 R CB 0.164 30.362 30.300 -0.169 0.000 1.015 685 R HN 0.303 nan 8.270 nan 0.000 0.498 686 H N -0.427 118.659 119.070 0.027 0.000 2.380 686 H HA 0.240 4.796 4.556 0.000 0.000 0.231 686 H C 0.127 175.504 175.328 0.083 0.000 1.415 686 H CA -0.344 55.728 56.048 0.039 0.000 1.433 686 H CB 0.793 30.568 29.762 0.023 0.000 1.544 686 H HN -0.099 nan 8.280 nan 0.000 0.503 687 K N 0.615 121.089 120.400 0.123 0.000 2.116 687 K HA 0.007 4.328 4.320 0.000 0.000 0.203 687 K C 1.255 177.911 176.600 0.093 0.000 1.052 687 K CA 0.985 57.346 56.287 0.123 0.000 0.952 687 K CB 0.361 32.897 32.500 0.059 0.000 0.729 687 K HN 0.374 nan 8.250 nan 0.000 0.446 688 I N 1.087 121.701 120.570 0.073 0.000 2.202 688 I HA -0.262 3.908 4.170 0.000 0.000 0.242 688 I C 2.341 178.502 176.117 0.073 0.000 1.091 688 I CA 0.730 62.062 61.300 0.053 0.000 1.368 688 I CB -0.226 37.798 38.000 0.042 0.000 1.058 688 I HN 0.056 nan 8.210 nan 0.000 0.410 689 L N 0.393 121.683 121.223 0.112 0.000 2.046 689 L HA -0.274 4.066 4.340 0.000 0.000 0.208 689 L C 2.619 179.576 176.870 0.145 0.000 1.077 689 L CA 1.984 56.889 54.840 0.109 0.000 0.747 689 L CB -0.915 41.209 42.059 0.109 0.000 0.896 689 L HN 0.315 nan 8.230 nan 0.000 0.432 690 H N -0.414 118.686 119.070 0.049 0.000 2.267 690 H HA -0.254 4.302 4.556 0.000 0.000 0.297 690 H C 2.478 177.819 175.328 0.022 0.000 1.080 690 H CA 1.728 57.796 56.048 0.034 0.000 1.278 690 H CB 0.032 29.819 29.762 0.043 0.000 1.365 690 H HN 0.323 nan 8.280 nan 0.000 0.489 691 R N 0.600 121.049 120.500 -0.086 0.000 2.103 691 R HA -0.157 4.183 4.340 0.000 0.000 0.242 691 R C 2.554 178.826 176.300 -0.047 0.000 1.142 691 R CA 1.694 57.707 56.100 -0.146 0.000 0.960 691 R CB -0.279 29.962 30.300 -0.098 0.000 0.858 691 R HN 0.404 nan 8.270 nan 0.000 0.439 692 L N 0.557 121.783 121.223 0.005 0.000 2.046 692 L HA -0.207 4.133 4.340 0.000 0.000 0.208 692 L C 2.476 179.362 176.870 0.027 0.000 1.077 692 L CA 1.234 56.083 54.840 0.016 0.000 0.747 692 L CB -0.351 41.724 42.059 0.026 0.000 0.896 692 L HN 0.300 nan 8.230 nan 0.000 0.432 693 L N -0.993 120.265 121.223 0.057 0.000 2.141 693 L HA -0.217 4.123 4.340 0.000 0.000 0.209 693 L C 2.661 179.567 176.870 0.060 0.000 1.094 693 L CA 1.104 55.984 54.840 0.067 0.000 0.763 693 L CB -0.399 41.719 42.059 0.099 0.000 0.908 693 L HN 0.355 nan 8.230 nan 0.000 0.437 694 Q N 0.076 119.904 119.800 0.046 0.000 2.049 694 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 694 Q C 0.974 176.971 176.000 -0.005 0.000 0.971 694 Q CA 0.906 56.714 55.803 0.009 0.000 0.833 694 Q CB -0.027 28.665 28.738 -0.077 0.000 0.896 694 Q HN 0.594 nan 8.270 nan 0.000 0.434 695 E N 0.000 120.191 120.200 -0.015 0.000 0.000 695 E HA 0.000 4.350 4.350 0.000 0.000 0.000 695 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 695 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 695 E HN 0.000 nan 8.360 nan 0.000 0.000