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_D 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 58.202 58.200 0.004 0.000 1.107 681 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 682 L N 0.633 121.862 121.223 0.011 0.000 2.156 682 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 682 L C 2.642 179.590 176.870 0.130 0.000 1.095 682 L CA 1.644 56.520 54.840 0.060 0.000 0.770 682 L CB -1.248 40.710 42.059 -0.169 0.000 0.914 682 L HN 0.888 nan 8.230 nan 0.000 0.439 683 T N 0.250 114.797 114.554 -0.013 0.000 2.635 683 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 683 T C 1.671 176.405 174.700 0.056 0.000 1.040 683 T CA 1.970 64.030 62.100 -0.067 0.000 1.156 683 T CB -0.327 68.404 68.868 -0.229 0.000 0.863 683 T HN 0.595 nan 8.240 nan 0.000 0.430 684 E N 1.385 121.618 120.200 0.055 0.000 2.209 684 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 684 E C 2.061 178.704 176.600 0.072 0.000 0.993 684 E CA 1.091 57.532 56.400 0.068 0.000 0.819 684 E CB -0.224 29.502 29.700 0.043 0.000 0.745 684 E HN 0.421 nan 8.360 nan 0.000 0.477 685 R N -0.480 120.082 120.500 0.104 0.000 2.300 685 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 685 R C 0.127 176.327 176.300 -0.168 0.000 0.920 685 R CA 0.361 56.462 56.100 0.002 0.000 1.046 685 R CB 0.238 30.537 30.300 -0.002 0.000 0.984 685 R HN 0.294 nan 8.270 nan 0.000 0.493 686 H N -0.058 119.027 119.070 0.026 0.000 2.429 686 H HA 0.247 4.803 4.556 -0.000 0.000 0.237 686 H C 0.351 175.728 175.328 0.082 0.000 1.378 686 H CA -0.370 55.701 56.048 0.038 0.000 1.170 686 H CB 0.553 30.328 29.762 0.022 0.000 1.671 686 H HN -0.060 nan 8.280 nan 0.000 0.541 687 K N 0.333 120.806 120.400 0.122 0.000 2.057 687 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 687 K C 1.251 177.912 176.600 0.101 0.000 1.049 687 K CA 1.423 57.785 56.287 0.124 0.000 0.931 687 K CB 0.125 32.660 32.500 0.059 0.000 0.714 687 K HN 0.351 nan 8.250 nan 0.000 0.440 688 I N 0.884 121.496 120.570 0.070 0.000 2.202 688 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 688 I C 2.337 178.500 176.117 0.076 0.000 1.091 688 I CA 0.668 61.999 61.300 0.051 0.000 1.368 688 I CB -0.232 37.788 38.000 0.032 0.000 1.058 688 I HN 0.069 nan 8.210 nan 0.000 0.410 689 L N 0.341 121.633 121.223 0.116 0.000 2.046 689 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 689 L C 2.607 179.568 176.870 0.153 0.000 1.077 689 L CA 2.003 56.915 54.840 0.121 0.000 0.747 689 L CB -0.986 41.158 42.059 0.141 0.000 0.896 689 L HN 0.319 nan 8.230 nan 0.000 0.432 690 H N -0.566 118.537 119.070 0.055 0.000 2.319 690 H HA -0.180 4.376 4.556 0.000 0.000 0.299 690 H C 2.292 177.635 175.328 0.024 0.000 1.092 690 H CA 1.649 57.719 56.048 0.036 0.000 1.302 690 H CB 0.194 29.982 29.762 0.043 0.000 1.373 690 H HN 0.311 nan 8.280 nan 0.000 0.497 691 R N 0.148 120.641 120.500 -0.011 0.000 2.096 691 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 691 R C 2.666 178.954 176.300 -0.020 0.000 1.127 691 R CA 1.193 57.240 56.100 -0.089 0.000 0.968 691 R CB -0.173 30.087 30.300 -0.068 0.000 0.861 691 R HN 0.384 nan 8.270 nan 0.000 0.440 692 L N 0.592 121.829 121.223 0.022 0.000 2.083 692 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 692 L C 2.388 179.278 176.870 0.032 0.000 1.083 692 L CA 1.175 56.029 54.840 0.024 0.000 0.752 692 L CB -0.408 41.670 42.059 0.032 0.000 0.899 692 L HN 0.194 nan 8.230 nan 0.000 0.433 693 L N -0.903 120.357 121.223 0.060 0.000 2.056 693 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 693 L C 2.720 179.625 176.870 0.058 0.000 1.078 693 L CA 1.241 56.122 54.840 0.069 0.000 0.749 693 L CB -0.453 41.668 42.059 0.105 0.000 0.901 693 L HN 0.301 nan 8.230 nan 0.000 0.433 694 Q N 0.082 119.911 119.800 0.048 0.000 2.030 694 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 694 Q C 0.978 176.975 176.000 -0.004 0.000 0.986 694 Q CA 1.411 57.218 55.803 0.005 0.000 0.843 694 Q CB -0.225 28.464 28.738 -0.080 0.000 0.904 694 Q HN 0.585 nan 8.270 nan 0.000 0.420 695 E N 0.000 120.193 120.200 -0.011 0.000 0.000 695 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 695 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 695 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 695 E HN 0.000 nan 8.360 nan 0.000 0.000