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 1yk1_1_E DATA FIRST_RESID 6 DATA SEQUENCE GcFGRKMDRI SSSSGLGcKV L 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 6 G C 0.000 174.929 174.900 0.048 0.000 0.946 6 G CA 0.000 45.148 45.100 0.080 0.000 0.502 7 c N 1.158 119.733 118.600 -0.042 0.000 3.183 7 c HA 0.710 5.281 4.570 0.001 0.000 0.545 7 c C 0.392 174.151 174.090 -0.552 0.000 1.044 7 c CA 0.030 56.207 56.329 -0.253 0.000 1.117 7 c CB -2.824 39.478 42.510 -0.347 0.000 1.393 7 c HN 0.497 nan 8.230 nan 0.000 0.611 8 F N 0.884 120.834 119.950 -0.000 0.000 2.841 8 F HA 0.319 4.846 4.527 -0.000 0.000 0.410 8 F C 1.425 177.225 175.800 -0.000 0.000 0.898 8 F CA 0.787 58.787 58.000 -0.000 0.000 0.967 8 F CB -0.803 38.197 39.000 -0.000 0.000 1.227 8 F HN 0.636 nan 8.300 nan 0.000 0.570 9 G N 1.132 110.027 108.800 0.159 0.000 2.806 9 G HA2 -0.319 3.642 3.960 0.001 0.000 0.236 9 G HA3 -0.319 3.642 3.960 0.001 0.000 0.236 9 G C 0.438 175.395 174.900 0.095 0.000 1.387 9 G CA 0.118 45.275 45.100 0.094 0.000 0.884 9 G HN 0.201 nan 8.290 nan 0.000 0.560 10 R N 0.113 120.647 120.500 0.058 0.000 2.237 10 R HA 0.219 4.559 4.340 0.001 0.000 0.219 10 R C 1.424 177.748 176.300 0.040 0.000 1.080 10 R CA 2.024 58.149 56.100 0.042 0.000 0.995 10 R CB -0.074 30.243 30.300 0.027 0.000 0.875 10 R HN 0.620 nan 8.270 nan 0.000 0.462 11 K N -2.945 117.487 120.400 0.053 0.000 2.412 11 K HA 0.355 4.675 4.320 0.001 0.000 0.267 11 K C -0.736 175.906 176.600 0.071 0.000 0.923 11 K CA -0.773 55.544 56.287 0.050 0.000 0.747 11 K CB 1.192 33.710 32.500 0.031 0.000 1.450 11 K HN -0.169 nan 8.250 nan 0.000 0.346 12 M N 1.582 121.217 119.600 0.059 0.000 3.887 12 M HA 0.061 4.542 4.480 0.001 0.000 0.538 12 M C -0.656 175.668 176.300 0.041 0.000 1.742 12 M CA 0.416 55.753 55.300 0.062 0.000 0.685 12 M CB -0.391 32.267 32.600 0.097 0.000 1.612 12 M HN 0.610 nan 8.290 nan 0.000 0.597 13 D N 1.547 121.965 120.400 0.031 0.000 4.742 13 D HA -0.266 4.375 4.640 0.001 0.000 0.284 13 D C 1.116 177.428 176.300 0.019 0.000 1.470 13 D CA 1.851 55.864 54.000 0.021 0.000 0.932 13 D CB -0.131 40.679 40.800 0.017 0.000 0.901 13 D HN 0.224 nan 8.370 nan 0.000 0.689 14 R N 0.658 121.170 120.500 0.019 0.000 3.385 14 R HA 0.189 4.530 4.340 0.001 0.000 0.236 14 R C -0.148 176.163 176.300 0.018 0.000 1.663 14 R CA -0.139 55.970 56.100 0.015 0.000 1.444 14 R CB -1.131 29.176 30.300 0.012 0.000 1.218 14 R HN 0.436 nan 8.270 nan 0.000 0.575 15 I N 1.313 121.897 120.570 0.023 0.000 2.710 15 I HA -0.163 4.007 4.170 0.001 0.000 0.286 15 I C 0.381 176.510 176.117 0.019 0.000 1.181 15 I CA 0.768 62.084 61.300 0.026 0.000 1.430 15 I CB 0.352 38.371 38.000 0.033 0.000 1.367 15 I HN 0.345 nan 8.210 nan 0.000 0.577 16 S N 2.763 118.473 115.700 0.017 0.000 4.064 16 S HA -0.132 4.338 4.470 0.001 0.000 0.405 16 S C 0.462 175.068 174.600 0.010 0.000 0.923 16 S CA 0.508 58.715 58.200 0.013 0.000 1.172 16 S CB -1.707 61.501 63.200 0.013 0.000 0.833 16 S HN 0.958 nan 8.310 nan 0.000 0.528 17 S N -0.678 115.027 115.700 0.008 0.000 3.624 17 S HA 0.615 5.086 4.470 0.001 0.000 0.244 17 S C 1.120 175.722 174.600 0.004 0.000 1.115 17 S CA 1.103 59.306 58.200 0.006 0.000 0.820 17 S CB 0.598 63.802 63.200 0.006 0.000 0.964 17 S HN 1.830 nan 8.310 nan 0.000 0.508 18 S N 1.077 116.779 115.700 0.003 0.000 2.365 18 S HA 0.014 4.485 4.470 0.001 0.000 0.126 18 S C 0.200 174.800 174.600 -0.001 0.000 0.626 18 S CA 0.605 58.806 58.200 0.001 0.000 1.493 18 S CB -1.346 61.854 63.200 0.000 0.000 0.946 18 S HN 1.391 nan 8.310 nan 0.000 0.277 19 S N 1.945 117.644 115.700 -0.001 0.000 3.159 19 S HA 0.449 4.920 4.470 0.001 0.000 0.375 19 S C 0.688 175.282 174.600 -0.009 0.000 1.068 19 S CA 0.344 58.541 58.200 -0.005 0.000 1.678 19 S CB -0.747 62.451 63.200 -0.003 0.000 1.160 19 S HN 1.639 nan 8.310 nan 0.000 0.605 20 G N 2.032 110.825 108.800 -0.013 0.000 5.233 20 G HA2 0.457 4.418 3.960 0.001 0.000 0.203 20 G HA3 0.457 4.418 3.960 0.001 0.000 0.203 20 G C -0.097 174.790 174.900 -0.021 0.000 0.734 20 G CA -0.493 44.596 45.100 -0.019 0.000 0.662 20 G HN 0.641 nan 8.290 nan 0.000 0.468 21 L N 0.328 121.537 121.223 -0.022 0.000 3.135 21 L HA 0.520 4.861 4.340 0.001 0.000 0.279 21 L C 0.831 177.686 176.870 -0.026 0.000 1.200 21 L CA 0.141 54.969 54.840 -0.021 0.000 1.016 21 L CB 1.214 43.264 42.059 -0.015 0.000 1.391 21 L HN 0.383 nan 8.230 nan 0.000 0.588 22 G N -1.524 107.256 108.800 -0.035 0.000 2.691 22 G HA2 0.330 4.290 3.960 0.001 0.000 0.298 22 G HA3 0.330 4.290 3.960 0.001 0.000 0.298 22 G C -1.328 173.537 174.900 -0.058 0.000 1.471 22 G CA -0.418 44.657 45.100 -0.041 0.000 0.912 22 G HN -0.161 nan 8.290 nan 0.000 0.553 23 c N 0.149 118.707 118.600 -0.070 0.000 2.694 23 c HA 0.894 5.465 4.570 0.001 0.000 0.324 23 c C 0.473 174.516 174.090 -0.079 0.000 1.813 23 c CA 0.017 56.285 56.329 -0.102 0.000 2.009 23 c CB 0.890 43.329 42.510 -0.117 0.000 1.939 23 c HN 0.852 nan 8.230 nan 0.000 0.551 24 K N -0.809 119.536 120.400 -0.091 0.000 2.499 24 K HA 0.835 5.156 4.320 0.001 0.000 0.277 24 K C -1.483 175.089 176.600 -0.046 0.000 1.025 24 K CA -0.477 55.778 56.287 -0.054 0.000 0.900 24 K CB 1.741 34.217 32.500 -0.040 0.000 1.494 24 K HN 0.473 nan 8.250 nan 0.000 0.442 25 V N 0.941 120.845 119.914 -0.018 0.000 2.811 25 V HA 0.295 4.415 4.120 0.001 0.000 0.253 25 V C -2.115 173.982 176.094 0.005 0.000 1.801 25 V CA -0.751 61.547 62.300 -0.004 0.000 0.886 25 V CB 1.276 33.091 31.823 -0.013 0.000 1.362 25 V HN 0.556 nan 8.190 nan 0.000 0.455 26 L N 0.000 121.231 121.223 0.014 0.000 2.949 26 L HA 0.000 4.341 4.340 0.001 0.000 0.249 26 L CA 0.000 54.847 54.840 0.012 0.000 0.813 26 L CB 0.000 42.069 42.059 0.017 0.000 0.961 26 L HN 0.000 nan 8.230 nan 0.000 0.502