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 2ztt_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSXERIKELR NLXSQSRTRE ILTKTTVDHX AIIKKYT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.900 174.900 0.001 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 R N 1.322 121.823 120.500 0.001 0.000 2.075 3 R HA 0.145 4.486 4.340 0.002 0.000 0.232 3 R C 1.892 178.193 176.300 0.001 0.000 1.126 3 R CA 1.559 57.660 56.100 0.001 0.000 0.963 3 R CB -0.543 29.757 30.300 0.001 0.000 0.858 3 R HN 0.221 nan 8.270 nan 0.000 0.435 4 I N 1.379 121.949 120.570 0.001 0.000 2.493 4 I HA -0.117 4.054 4.170 0.002 0.000 0.254 4 I C 1.715 177.832 176.117 0.001 0.000 1.160 4 I CA 1.383 62.684 61.300 0.001 0.000 1.445 4 I CB 0.078 38.078 38.000 0.000 0.000 1.086 4 I HN 0.154 nan 8.210 nan 0.000 0.433 5 K N -0.027 120.373 120.400 0.001 0.000 2.228 5 K HA -0.064 4.257 4.320 0.002 0.000 0.202 5 K C 1.767 178.368 176.600 0.002 0.000 1.051 5 K CA 1.100 57.387 56.287 0.001 0.000 0.960 5 K CB 0.001 32.502 32.500 0.001 0.000 0.743 5 K HN 0.418 nan 8.250 nan 0.000 0.458 6 E N 0.986 121.187 120.200 0.002 0.000 2.216 6 E HA -0.076 4.275 4.350 0.002 0.000 0.192 6 E C 1.943 178.544 176.600 0.002 0.000 0.988 6 E CA 0.299 56.700 56.400 0.002 0.000 0.834 6 E CB 0.096 29.797 29.700 0.002 0.000 0.772 6 E HN 0.191 nan 8.360 nan 0.000 0.479 7 L N 1.427 122.651 121.223 0.002 0.000 1.994 7 L HA -0.197 4.144 4.340 0.002 0.000 0.208 7 L C 2.803 179.674 176.870 0.002 0.000 1.071 7 L CA 1.460 56.301 54.840 0.002 0.000 0.745 7 L CB -0.257 41.803 42.059 0.002 0.000 0.892 7 L HN 0.106 nan 8.230 nan 0.000 0.431 8 R N 0.211 120.712 120.500 0.002 0.000 2.113 8 R HA -0.308 4.033 4.340 0.002 0.000 0.244 8 R C 1.952 178.253 176.300 0.002 0.000 1.142 8 R CA 2.537 58.638 56.100 0.002 0.000 0.953 8 R CB -0.521 29.780 30.300 0.001 0.000 0.860 8 R HN 0.408 nan 8.270 nan 0.000 0.438 9 N N -0.306 118.395 118.700 0.002 0.000 2.120 9 N HA -0.112 4.629 4.740 0.002 0.000 0.188 9 N C 0.279 175.790 175.510 0.003 0.000 1.024 9 N CA 0.847 53.899 53.050 0.002 0.000 0.852 9 N CB -0.103 38.385 38.487 0.002 0.000 1.003 9 N HN 0.062 nan 8.380 nan 0.000 0.424 13 Q N 0.664 120.466 119.800 0.003 0.000 2.289 13 Q HA 0.419 4.759 4.340 0.002 0.000 0.270 13 Q C 0.542 176.544 176.000 0.004 0.000 1.038 13 Q CA -0.228 55.577 55.803 0.003 0.000 0.812 13 Q CB 1.871 30.611 28.738 0.004 0.000 1.300 13 Q HN 0.214 nan 8.270 nan 0.000 0.427 14 S N 1.297 116.999 115.700 0.004 0.000 2.428 14 S HA -0.146 4.325 4.470 0.002 0.000 0.230 14 S C 1.628 176.231 174.600 0.005 0.000 1.014 14 S CA 0.771 58.973 58.200 0.004 0.000 0.957 14 S CB 0.070 63.272 63.200 0.003 0.000 0.784 14 S HN 0.511 nan 8.310 nan 0.000 0.499 15 R N 1.934 122.437 120.500 0.005 0.000 2.057 15 R HA -0.002 4.338 4.340 0.002 0.000 0.229 15 R C 2.714 179.018 176.300 0.008 0.000 1.136 15 R CA 2.230 58.333 56.100 0.006 0.000 0.952 15 R CB -1.394 28.909 30.300 0.005 0.000 0.848 15 R HN 0.700 nan 8.270 nan 0.000 0.430 16 T N -1.334 113.224 114.554 0.007 0.000 2.788 16 T HA -0.166 4.185 4.350 0.002 0.000 0.268 16 T C 1.962 176.667 174.700 0.008 0.000 1.044 16 T CA 1.274 63.379 62.100 0.008 0.000 1.139 16 T CB -0.339 68.534 68.868 0.007 0.000 0.867 16 T HN 0.249 nan 8.240 nan 0.000 0.454 17 R N 1.465 121.969 120.500 0.007 0.000 2.080 17 R HA -0.196 4.145 4.340 0.002 0.000 0.236 17 R C 2.574 178.879 176.300 0.008 0.000 1.137 17 R CA 2.103 58.206 56.100 0.006 0.000 0.943 17 R CB -0.411 29.892 30.300 0.005 0.000 0.846 17 R HN 0.660 nan 8.270 nan 0.000 0.431 18 E N 0.341 120.546 120.200 0.009 0.000 2.049 18 E HA -0.228 4.123 4.350 0.002 0.000 0.198 18 E C 1.984 178.593 176.600 0.015 0.000 1.007 18 E CA 2.038 58.445 56.400 0.011 0.000 0.809 18 E CB -0.219 29.487 29.700 0.010 0.000 0.749 18 E HN 0.469 nan 8.360 nan 0.000 0.450 19 I N 0.101 120.680 120.570 0.016 0.000 2.091 19 I HA -0.282 3.889 4.170 0.002 0.000 0.239 19 I C 2.332 178.462 176.117 0.022 0.000 1.061 19 I CA 0.781 62.094 61.300 0.022 0.000 1.317 19 I CB -0.269 37.742 38.000 0.019 0.000 1.031 19 I HN 0.267 nan 8.210 nan 0.000 0.401 20 L N 0.482 121.714 121.223 0.015 0.000 2.131 20 L HA -0.173 4.168 4.340 0.002 0.000 0.210 20 L C 2.793 179.668 176.870 0.008 0.000 1.092 20 L CA 2.413 57.260 54.840 0.011 0.000 0.759 20 L CB -1.183 40.881 42.059 0.008 0.000 0.903 20 L HN 0.479 nan 8.230 nan 0.000 0.435 21 T N -4.516 110.043 114.554 0.008 0.000 2.851 21 T HA -0.084 4.267 4.350 0.002 0.000 0.262 21 T C 1.759 176.463 174.700 0.008 0.000 1.043 21 T CA 0.610 62.713 62.100 0.005 0.000 1.140 21 T CB -0.045 68.826 68.868 0.006 0.000 0.872 21 T HN 0.092 nan 8.240 nan 0.000 0.446 22 K N 1.151 121.562 120.400 0.018 0.000 2.361 22 K HA 0.207 4.528 4.320 0.002 0.000 0.194 22 K C 0.415 177.048 176.600 0.053 0.000 1.032 22 K CA 0.243 56.548 56.287 0.031 0.000 1.048 22 K CB 0.292 32.814 32.500 0.037 0.000 0.842 22 K HN 0.334 nan 8.250 nan 0.000 0.526 23 T N 3.117 117.701 114.554 0.050 0.000 2.729 23 T HA 0.119 4.469 4.350 0.002 0.000 0.296 23 T C 0.373 175.070 174.700 -0.005 0.000 0.928 23 T CA -0.222 61.921 62.100 0.073 0.000 1.045 23 T CB 1.063 69.977 68.868 0.076 0.000 0.902 23 T HN 0.244 nan 8.240 nan 0.000 0.500 24 T N 0.316 114.800 114.554 -0.115 0.000 2.882 24 T HA 0.268 4.619 4.350 0.002 0.000 0.287 24 T C 1.707 176.345 174.700 -0.104 0.000 1.014 24 T CA -0.929 61.061 62.100 -0.183 0.000 1.049 24 T CB 0.835 69.480 68.868 -0.372 0.000 1.001 24 T HN 0.179 nan 8.240 nan 0.000 0.525 25 V N 1.394 121.266 119.914 -0.070 0.000 2.317 25 V HA -0.205 3.916 4.120 0.002 0.000 0.251 25 V C 2.499 178.585 176.094 -0.013 0.000 1.065 25 V CA 2.218 64.501 62.300 -0.029 0.000 1.049 25 V CB -0.801 31.007 31.823 -0.026 0.000 0.651 25 V HN 0.898 nan 8.190 nan 0.000 0.450 26 D N -1.662 118.708 120.400 -0.050 0.000 2.182 26 D HA -0.089 4.552 4.640 0.002 0.000 0.201 26 D C 1.175 177.564 176.300 0.150 0.000 0.986 26 D CA 0.885 54.897 54.000 0.019 0.000 0.847 26 D CB -0.205 40.594 40.800 -0.003 0.000 0.942 26 D HN 0.628 nan 8.370 nan 0.000 0.467 30 I N 0.790 121.417 120.570 0.095 0.000 2.439 30 I HA -0.127 4.044 4.170 0.002 0.000 0.251 30 I C 2.205 178.437 176.117 0.191 0.000 1.139 30 I CA 1.499 62.876 61.300 0.129 0.000 1.438 30 I CB -0.302 37.754 38.000 0.093 0.000 1.085 30 I HN 0.361 nan 8.210 nan 0.000 0.427 31 I N 0.808 121.459 120.570 0.134 0.000 2.333 31 I HA -0.237 3.934 4.170 0.002 0.000 0.246 31 I C 2.651 178.835 176.117 0.111 0.000 1.106 31 I CA 1.005 62.386 61.300 0.136 0.000 1.411 31 I CB -0.310 37.741 38.000 0.085 0.000 1.082 31 I HN 0.131 nan 8.210 nan 0.000 0.420 32 K N 1.779 122.213 120.400 0.057 0.000 2.074 32 K HA -0.273 4.048 4.320 0.002 0.000 0.209 32 K C 2.084 178.662 176.600 -0.037 0.000 1.048 32 K CA 1.722 58.018 56.287 0.015 0.000 0.926 32 K CB -0.123 32.380 32.500 0.005 0.000 0.713 32 K HN 0.082 nan 8.250 nan 0.000 0.444 33 K N -0.600 119.737 120.400 -0.104 0.000 2.585 33 K HA -0.144 4.177 4.320 0.002 0.000 0.194 33 K C -0.193 176.056 176.600 -0.585 0.000 1.037 33 K CA 0.945 57.034 56.287 -0.329 0.000 0.964 33 K CB 0.144 32.395 32.500 -0.415 0.000 0.787 33 K HN 0.244 nan 8.250 nan 0.000 0.488 34 Y N -0.226 120.073 120.300 -0.003 0.000 2.809 34 Y HA 0.078 4.628 4.550 0.001 0.000 0.251 34 Y C 0.213 176.111 175.900 -0.004 0.000 1.136 34 Y CA -0.691 57.406 58.100 -0.005 0.000 1.185 34 Y CB 0.186 38.641 38.460 -0.009 0.000 1.260 34 Y HN -0.013 nan 8.280 nan 0.000 0.576 35 T N 0.000 114.604 114.554 0.084 0.000 3.816 35 T HA 0.000 4.351 4.350 0.002 0.000 0.228 35 T CA 0.000 62.136 62.100 0.060 0.000 1.349 35 T CB 0.000 68.885 68.868 0.028 0.000 0.612 35 T HN 0.000 nan 8.240 nan 0.000 0.658