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 2jmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKLFKKIGA VLKVL 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 1 K HA 0.000 3.972 4.320 -0.581 0.000 0.191 1 K C 0.000 176.366 176.600 -0.391 0.000 0.988 1 K CA 0.000 55.812 56.287 -0.792 0.000 0.838 1 K CB 0.000 31.990 32.500 -0.850 0.000 1.064 2 W N 0.675 122.007 121.300 0.053 0.000 1.879 2 W HA -0.008 4.656 4.660 0.007 0.000 0.282 2 W C 0.121 176.712 176.519 0.119 0.000 0.854 2 W CA -0.200 57.176 57.345 0.053 0.000 1.088 2 W CB -0.766 28.710 29.460 0.026 0.000 1.192 2 W HN -0.669 6.262 8.180 -2.082 0.000 0.501 3 K N -1.365 119.383 120.400 0.581 0.000 2.379 3 K HA -0.049 4.428 4.320 0.262 0.000 0.194 3 K C 0.932 177.673 176.600 0.236 0.000 1.031 3 K CA 0.912 57.350 56.287 0.251 0.000 1.037 3 K CB -0.153 32.370 32.500 0.039 0.000 0.824 3 K HN -0.123 8.369 8.250 0.403 0.000 0.516 4 L N -1.825 119.640 121.223 0.403 0.000 2.408 4 L HA 0.157 4.596 4.340 0.166 0.000 0.215 4 L C 0.675 177.805 176.870 0.433 0.000 1.081 4 L CA 1.166 56.216 54.840 0.350 0.000 0.840 4 L CB 0.311 42.551 42.059 0.303 0.000 1.002 4 L HN -0.591 8.027 8.230 0.745 0.058 0.468 5 F N 0.306 120.514 119.950 0.431 0.000 2.269 5 F HA -0.365 4.230 4.527 0.113 0.000 0.301 5 F C 0.825 176.693 175.800 0.113 0.000 1.082 5 F CA 3.399 61.494 58.000 0.159 0.000 1.360 5 F CB -0.210 38.804 39.000 0.024 0.000 1.041 5 F HN -0.222 8.570 8.300 0.983 0.098 0.512 6 K N -1.923 118.594 120.400 0.195 0.000 2.262 6 K HA -0.206 4.078 4.320 -0.059 0.000 0.200 6 K C 1.742 178.341 176.600 -0.001 0.000 1.049 6 K CA 2.570 58.896 56.287 0.065 0.000 0.979 6 K CB -0.598 32.003 32.500 0.169 0.000 0.773 6 K HN -0.236 8.199 8.250 0.378 0.041 0.474 7 K N -0.474 119.954 120.400 0.047 0.000 2.361 7 K HA -0.080 4.242 4.320 0.004 0.000 0.196 7 K C 1.703 178.296 176.600 -0.011 0.000 1.039 7 K CA 1.877 58.176 56.287 0.020 0.000 1.001 7 K CB -0.084 32.441 32.500 0.041 0.000 0.795 7 K HN -0.520 7.673 8.250 0.125 0.132 0.495 8 I N -1.262 119.285 120.570 -0.038 0.000 2.867 8 I HA -0.159 3.992 4.170 -0.031 0.000 0.265 8 I C 1.269 177.293 176.117 -0.156 0.000 1.162 8 I CA 2.213 63.472 61.300 -0.069 0.000 1.471 8 I CB 0.436 38.418 38.000 -0.030 0.000 1.123 8 I HN 0.597 8.539 8.210 -0.031 0.249 0.440 9 G N -1.009 107.624 108.800 -0.279 0.000 2.422 9 G HA2 -0.235 3.552 3.960 -0.288 0.000 0.218 9 G HA3 -0.235 3.477 3.960 -0.413 0.000 0.218 9 G C 0.372 175.180 174.900 -0.153 0.000 1.140 9 G CA 1.812 46.733 45.100 -0.298 0.000 0.775 9 G HN -0.339 7.759 8.290 -0.320 0.000 0.545 10 A N 0.738 123.493 122.820 -0.109 0.000 1.968 10 A HA -0.082 4.202 4.320 -0.059 0.000 0.217 10 A C 1.947 179.502 177.584 -0.049 0.000 1.169 10 A CA 2.230 54.230 52.037 -0.062 0.000 0.638 10 A CB -0.630 18.346 19.000 -0.039 0.000 0.812 10 A HN -0.710 7.358 8.150 -0.114 0.013 0.446 11 V N -0.498 119.386 119.914 -0.049 0.000 2.453 11 V HA -0.545 3.560 4.120 -0.025 0.000 0.252 11 V C 1.423 177.495 176.094 -0.036 0.000 1.068 11 V CA 3.568 65.847 62.300 -0.034 0.000 1.070 11 V CB -0.415 31.392 31.823 -0.028 0.000 0.664 11 V HN -0.617 7.449 8.190 -0.059 0.089 0.461 12 L N -0.871 120.321 121.223 -0.052 0.000 2.081 12 L HA -0.305 4.012 4.340 -0.039 0.000 0.212 12 L C 1.484 178.334 176.870 -0.034 0.000 1.080 12 L CA 3.153 57.965 54.840 -0.046 0.000 0.754 12 L CB -0.148 41.872 42.059 -0.064 0.000 0.893 12 L HN -0.577 7.477 8.230 -0.070 0.133 0.433 13 K N -2.030 118.350 120.400 -0.034 0.000 2.116 13 K HA -0.191 4.116 4.320 -0.022 0.000 0.203 13 K C 1.323 177.912 176.600 -0.018 0.000 1.052 13 K CA 2.059 58.331 56.287 -0.024 0.000 0.952 13 K CB 0.345 32.830 32.500 -0.024 0.000 0.729 13 K HN 0.053 8.102 8.250 -0.042 0.177 0.446 14 V N -0.460 119.442 119.914 -0.019 0.000 3.380 14 V HA -0.172 3.941 4.120 -0.012 0.000 0.268 14 V C 0.047 176.134 176.094 -0.012 0.000 1.168 14 V CA 1.064 63.356 62.300 -0.014 0.000 1.156 14 V CB 0.532 32.347 31.823 -0.014 0.000 0.785 14 V HN -0.476 7.581 8.190 -0.024 0.118 0.487 15 L N 0.000 121.214 121.223 -0.015 0.000 2.949 15 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 15 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 15 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 15 L HN 0.000 8.021 8.230 -0.018 0.198 0.502