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 1dpu_1_B DATA FIRST_RESID 73 DATA SEQUENCE RIQRNKAAAL LRLAAR 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 73 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 73 R C 0.000 176.300 176.300 -0.000 0.000 0.893 73 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 73 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 74 I N 2.458 123.028 120.570 -0.000 0.000 2.598 74 I HA -0.245 4.067 4.170 -0.000 -0.143 0.284 74 I C -0.053 176.064 176.117 -0.000 0.000 1.140 74 I CA 1.035 62.335 61.300 -0.000 0.000 1.420 74 I CB 0.282 38.282 38.000 -0.000 0.000 1.387 74 I HN -0.020 8.190 8.210 -0.000 0.000 0.553 75 Q N 6.416 126.216 119.800 -0.000 0.000 2.802 75 Q HA 0.223 4.563 4.340 -0.000 0.000 0.296 75 Q C -0.201 175.799 176.000 -0.000 0.000 0.983 75 Q CA -0.573 55.230 55.803 -0.000 0.000 0.615 75 Q CB 0.156 28.894 28.738 -0.000 0.000 4.005 75 Q HN 0.621 9.313 8.270 -0.000 -0.422 0.260 76 R N 1.662 122.162 120.500 -0.000 0.000 4.464 76 R HA 0.127 4.467 4.340 -0.000 0.000 0.229 76 R C 0.088 176.388 176.300 -0.000 0.000 1.916 76 R CA -0.530 55.570 56.100 -0.000 0.000 1.601 76 R CB -2.181 28.119 30.300 -0.000 0.000 1.315 76 R HN 0.158 8.428 8.270 -0.000 0.000 0.725 77 N N 2.780 121.480 118.700 -0.000 0.000 2.069 77 N HA -0.442 4.298 4.740 -0.000 0.000 0.191 77 N C 1.382 176.892 175.510 -0.000 0.000 1.031 77 N CA 3.535 56.585 53.050 -0.000 0.000 0.852 77 N CB -0.288 38.199 38.487 -0.000 0.000 1.018 77 N HN 0.323 8.598 8.380 -0.000 0.105 0.423 78 K N 0.699 121.099 120.400 -0.000 0.000 2.032 78 K HA -0.300 4.020 4.320 -0.000 0.000 0.209 78 K C 1.623 178.223 176.600 -0.000 0.000 1.048 78 K CA 3.467 59.754 56.287 -0.000 0.000 0.927 78 K CB -0.213 32.287 32.500 -0.000 0.000 0.712 78 K HN 0.119 8.369 8.250 -0.000 0.000 0.441 79 A N -1.568 121.252 122.820 -0.000 0.000 1.902 79 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 79 A C 2.048 179.632 177.584 -0.000 0.000 1.181 79 A CA 2.697 54.733 52.037 -0.000 0.000 0.623 79 A CB -1.068 17.932 19.000 -0.000 0.000 0.818 79 A HN -0.563 7.587 8.150 -0.000 0.000 0.443 80 A N -1.674 121.146 122.820 -0.000 0.000 1.883 80 A HA -0.393 3.927 4.320 -0.000 0.000 0.217 80 A C 1.804 179.388 177.584 -0.000 0.000 1.186 80 A CA 3.035 55.072 52.037 -0.000 0.000 0.624 80 A CB -0.780 18.220 19.000 -0.000 0.000 0.822 80 A HN 0.384 8.534 8.150 -0.000 0.000 0.444 81 A N -1.273 121.547 122.820 -0.000 0.000 1.865 81 A HA -0.341 3.979 4.320 -0.000 0.000 0.217 81 A C 2.078 179.662 177.584 -0.000 0.000 1.191 81 A CA 3.099 55.136 52.037 -0.000 0.000 0.623 81 A CB -0.843 18.157 19.000 -0.000 0.000 0.826 81 A HN 0.051 8.201 8.150 -0.000 0.000 0.444 82 L N -1.787 119.436 121.223 -0.000 0.000 2.042 82 L HA -0.435 3.905 4.340 -0.000 0.000 0.210 82 L C 2.210 179.080 176.870 -0.000 0.000 1.076 82 L CA 2.859 57.700 54.840 -0.000 0.000 0.749 82 L CB -0.473 41.586 42.059 -0.000 0.000 0.893 82 L HN 0.211 8.441 8.230 -0.000 0.000 0.432 83 L N -0.976 120.247 121.223 -0.000 0.000 1.989 83 L HA -0.423 3.917 4.340 -0.000 0.000 0.211 83 L C 1.696 178.566 176.870 -0.000 0.000 1.071 83 L CA 3.378 58.218 54.840 -0.000 0.000 0.749 83 L CB -0.553 41.506 42.059 -0.000 0.000 0.890 83 L HN 0.418 8.539 8.230 -0.000 0.109 0.431 84 R N -1.766 118.734 120.500 -0.000 0.000 2.096 84 R HA -0.443 3.897 4.340 -0.000 0.000 0.240 84 R C 2.854 179.154 176.300 -0.000 0.000 1.139 84 R CA 3.613 59.713 56.100 -0.000 0.000 0.952 84 R CB -0.366 29.934 30.300 -0.000 0.000 0.854 84 R HN 0.176 8.446 8.270 -0.000 0.000 0.436 85 L N -0.386 120.837 121.223 -0.000 0.000 2.017 85 L HA -0.312 4.028 4.340 -0.000 0.000 0.208 85 L C 0.974 177.844 176.870 -0.000 0.000 1.073 85 L CA 2.868 57.708 54.840 -0.000 0.000 0.745 85 L CB -0.435 41.624 42.059 -0.000 0.000 0.894 85 L HN 0.124 8.354 8.230 -0.000 0.000 0.432 86 A N -2.361 120.459 122.820 -0.000 0.000 1.898 86 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 86 A C 1.548 179.132 177.584 -0.000 0.000 1.181 86 A CA 2.270 54.307 52.037 -0.000 0.000 0.620 86 A CB 0.086 19.086 19.000 -0.000 0.000 0.819 86 A HN 0.050 8.091 8.150 -0.000 0.109 0.442 87 A N -2.251 120.569 122.820 -0.000 0.000 2.958 87 A HA -0.026 4.294 4.320 -0.000 0.000 0.247 87 A C -0.993 176.591 177.584 -0.000 0.000 1.679 87 A CA 0.006 52.043 52.037 -0.000 0.000 1.345 87 A CB -1.594 17.406 19.000 -0.000 0.000 1.013 87 A HN -0.131 7.914 8.150 -0.000 0.105 0.641 88 R N 0.000 120.500 120.500 -0.000 0.000 2.786 88 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 88 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 88 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 88 R HN 0.000 8.183 8.270 -0.000 0.087 0.535