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 3kee_1_G DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VL 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 0.610 109.410 108.800 -0.000 0.000 2.684 21 G HA2 0.251 4.211 3.960 -0.000 0.000 0.255 21 G HA3 0.251 4.211 3.960 -0.000 0.000 0.255 21 G C -0.229 174.671 174.900 -0.000 0.000 1.219 21 G CA -0.057 45.044 45.100 -0.000 0.000 0.901 21 G HN 0.031 8.321 8.290 -0.000 0.000 0.548 22 S N -1.732 113.968 115.700 -0.000 0.000 2.638 22 S HA 0.480 4.950 4.470 -0.000 0.000 0.298 22 S C 0.163 174.763 174.600 -0.000 0.000 1.111 22 S CA -0.565 57.635 58.200 -0.000 0.000 1.027 22 S CB 1.761 64.961 63.200 -0.000 0.000 1.064 22 S HN 0.462 8.772 8.310 -0.000 0.000 0.525 23 V N 2.578 122.492 119.914 -0.000 0.000 2.614 23 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 23 V C -0.249 175.845 176.094 -0.000 0.000 1.049 23 V CA -0.169 62.132 62.300 -0.000 0.000 1.038 23 V CB 1.074 32.897 31.823 -0.000 0.000 0.980 23 V HN 0.602 8.792 8.190 -0.000 0.000 0.481 24 V N 5.794 125.708 119.914 -0.000 0.000 2.588 24 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 24 V C -0.093 176.001 176.094 -0.000 0.000 1.042 24 V CA -0.591 61.709 62.300 -0.000 0.000 0.877 24 V CB 1.931 33.754 31.823 -0.000 0.000 0.996 24 V HN 0.665 8.855 8.190 -0.000 0.000 0.425 25 I N 5.045 125.615 120.570 -0.000 0.000 2.505 25 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 25 I C 1.036 177.153 176.117 -0.000 0.000 1.104 25 I CA 0.241 61.541 61.300 -0.000 0.000 1.387 25 I CB 1.225 39.225 38.000 -0.000 0.000 1.404 25 I HN 0.649 8.859 8.210 -0.000 0.000 0.528 26 V N 2.808 122.722 119.914 -0.000 0.000 3.528 26 V HA 0.658 4.778 4.120 -0.000 0.000 0.294 26 V C 0.605 176.699 176.094 -0.000 0.000 1.404 26 V CA 0.417 62.717 62.300 -0.000 0.000 1.065 26 V CB -0.221 31.602 31.823 -0.000 0.000 0.904 26 V HN 0.853 9.043 8.190 -0.000 0.000 0.435 27 G N 0.596 109.396 108.800 -0.000 0.000 2.342 27 G HA2 0.579 4.539 3.960 -0.000 0.000 0.297 27 G HA3 0.579 4.539 3.960 -0.000 0.000 0.297 27 G C -1.502 173.398 174.900 -0.000 0.000 1.313 27 G CA -0.419 44.681 45.100 -0.000 0.000 0.830 27 G HN 0.571 8.861 8.290 -0.000 0.000 0.506 28 R N -0.892 119.608 120.500 -0.000 0.000 2.817 28 R HA 0.753 5.093 4.340 -0.000 0.000 0.268 28 R C -1.963 174.337 176.300 -0.000 0.000 1.027 28 R CA -0.890 55.210 56.100 -0.000 0.000 0.928 28 R CB 1.111 31.411 30.300 -0.000 0.000 1.228 28 R HN 0.554 8.824 8.270 -0.000 0.000 0.469 29 I N 1.518 122.088 120.570 -0.000 0.000 2.418 29 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 29 I C -0.450 175.667 176.117 -0.000 0.000 1.008 29 I CA -1.044 60.256 61.300 -0.000 0.000 1.104 29 I CB 2.240 40.240 38.000 -0.000 0.000 1.264 29 I HN 0.250 8.460 8.210 -0.000 0.000 0.438 30 V N 7.202 127.116 119.914 -0.000 0.000 2.439 30 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 30 V C 0.277 176.371 176.094 -0.000 0.000 1.039 30 V CA -0.436 61.864 62.300 -0.000 0.000 0.913 30 V CB 1.399 33.222 31.823 -0.000 0.000 0.983 30 V HN 0.492 8.682 8.190 -0.000 0.000 0.460 31 L N 0.000 121.223 121.223 -0.000 0.000 2.949 31 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 31 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 31 L HN 0.000 8.230 8.230 -0.000 0.000 0.502