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 1zmp_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATcYcRTGRc ATRESLSGVc EISGRLYRLc cR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N 1.033 115.579 114.554 -0.013 0.000 2.761 2 T HA 0.513 4.861 4.350 -0.003 0.000 0.296 2 T C -0.525 174.141 174.700 -0.056 0.000 0.934 2 T CA 0.371 62.440 62.100 -0.051 0.000 1.091 2 T CB -0.238 68.629 68.868 -0.001 0.000 0.896 2 T HN 0.666 nan 8.240 nan 0.000 0.515 3 c N 3.442 121.914 118.600 -0.214 0.000 2.994 3 c HA 0.733 5.302 4.570 -0.003 0.000 0.304 3 c C -1.214 172.595 174.090 -0.468 0.000 1.273 3 c CA -1.181 55.056 56.329 -0.153 0.000 1.537 3 c CB 1.010 43.480 42.510 -0.067 0.000 2.001 3 c HN 0.855 nan 8.230 nan 0.000 0.471 4 Y N -0.373 119.914 120.300 -0.022 0.000 2.477 4 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 4 Y C -0.090 175.783 175.900 -0.045 0.000 0.981 4 Y CA -0.753 57.323 58.100 -0.040 0.000 1.033 4 Y CB 1.206 39.646 38.460 -0.034 0.000 1.245 4 Y HN 0.617 nan 8.280 nan 0.000 0.455 5 c N 3.902 122.516 118.600 0.022 0.000 2.255 5 c HA 0.682 5.250 4.570 -0.003 0.000 0.326 5 c C -0.031 174.008 174.090 -0.086 0.000 1.258 5 c CA -0.992 55.306 56.329 -0.051 0.000 1.676 5 c CB -0.686 41.699 42.510 -0.210 0.000 2.314 5 c HN 0.729 nan 8.230 nan 0.000 0.509 6 R N 1.916 122.458 120.500 0.070 0.000 2.807 6 R HA 0.456 4.794 4.340 -0.003 0.000 0.276 6 R C 0.378 176.818 176.300 0.232 0.000 0.979 6 R CA -0.550 55.611 56.100 0.101 0.000 0.928 6 R CB 1.683 32.027 30.300 0.073 0.000 1.191 6 R HN 0.589 nan 8.270 nan 0.000 0.471 7 T N 0.054 114.740 114.554 0.219 0.000 2.937 7 T HA 0.032 4.380 4.350 -0.003 0.000 0.260 7 T C 1.037 175.795 174.700 0.096 0.000 1.051 7 T CA 1.135 63.347 62.100 0.186 0.000 1.141 7 T CB 0.157 69.124 68.868 0.165 0.000 0.879 7 T HN 0.721 nan 8.240 nan 0.000 0.459 8 G N 1.389 110.232 108.800 0.072 0.000 2.641 8 G HA2 0.487 4.445 3.960 -0.003 0.000 0.239 8 G HA3 0.487 4.445 3.960 -0.003 0.000 0.239 8 G C -0.312 174.610 174.900 0.036 0.000 1.402 8 G CA -0.977 44.148 45.100 0.043 0.000 1.046 8 G HN 0.480 nan 8.290 nan 0.000 0.565 9 R N -1.611 118.902 120.500 0.020 0.000 2.694 9 R HA 0.269 4.607 4.340 -0.003 0.000 0.268 9 R C -0.593 175.711 176.300 0.007 0.000 1.061 9 R CA -0.486 55.622 56.100 0.013 0.000 1.133 9 R CB -0.174 30.129 30.300 0.005 0.000 1.020 9 R HN 0.294 nan 8.270 nan 0.000 0.475 10 c N 1.951 120.555 118.600 0.007 0.000 2.652 10 c HA 0.384 4.952 4.570 -0.003 0.000 0.412 10 c C 1.335 175.408 174.090 -0.029 0.000 1.294 10 c CA -0.215 56.112 56.329 -0.004 0.000 2.127 10 c CB 0.164 42.680 42.510 0.011 0.000 2.691 10 c HN 0.898 nan 8.230 nan 0.000 0.615 11 A N 3.012 125.793 122.820 -0.065 0.000 2.346 11 A HA 0.308 4.626 4.320 -0.003 0.000 0.255 11 A C 1.533 179.082 177.584 -0.059 0.000 1.113 11 A CA 0.319 52.307 52.037 -0.082 0.000 0.798 11 A CB -0.258 18.651 19.000 -0.152 0.000 1.073 11 A HN 0.930 nan 8.150 nan 0.000 0.502 12 T N 0.608 115.129 114.554 -0.055 0.000 2.653 12 T HA -0.193 4.155 4.350 -0.003 0.000 0.268 12 T C 1.464 176.147 174.700 -0.030 0.000 1.035 12 T CA 2.182 64.260 62.100 -0.037 0.000 1.154 12 T CB -0.319 68.528 68.868 -0.036 0.000 0.862 12 T HN 0.681 nan 8.240 nan 0.000 0.441 13 R N 1.172 121.649 120.500 -0.038 0.000 2.356 13 R HA 0.309 4.647 4.340 -0.003 0.000 0.234 13 R C 0.320 176.615 176.300 -0.008 0.000 0.929 13 R CA 0.124 56.212 56.100 -0.020 0.000 1.084 13 R CB 0.332 30.621 30.300 -0.018 0.000 1.105 13 R HN 0.474 nan 8.270 nan 0.000 0.515 14 E N 0.698 120.889 120.200 -0.015 0.000 2.235 14 E HA 0.372 4.720 4.350 -0.003 0.000 0.265 14 E C -0.786 175.823 176.600 0.015 0.000 0.940 14 E CA -0.570 55.836 56.400 0.011 0.000 0.819 14 E CB 2.050 31.751 29.700 0.002 0.000 1.206 14 E HN -0.102 nan 8.360 nan 0.000 0.409 15 S N 1.117 116.834 115.700 0.029 0.000 2.542 15 S HA 0.309 4.777 4.470 -0.003 0.000 0.293 15 S C -0.995 173.625 174.600 0.033 0.000 1.089 15 S CA -0.791 57.424 58.200 0.025 0.000 0.961 15 S CB 1.111 64.324 63.200 0.022 0.000 1.062 15 S HN 0.396 nan 8.310 nan 0.000 0.483 16 L N 2.846 124.086 121.223 0.029 0.000 2.562 16 L HA 0.220 4.558 4.340 -0.003 0.000 0.271 16 L C 0.688 177.576 176.870 0.030 0.000 1.167 16 L CA 1.132 55.992 54.840 0.033 0.000 0.917 16 L CB 0.177 42.253 42.059 0.027 0.000 1.187 16 L HN 0.718 nan 8.230 nan 0.000 0.482 17 S N 2.584 118.305 115.700 0.035 0.000 2.559 17 S HA 0.634 5.102 4.470 -0.003 0.000 0.226 17 S C 0.498 175.114 174.600 0.027 0.000 1.030 17 S CA 0.102 58.320 58.200 0.029 0.000 0.956 17 S CB 0.609 63.828 63.200 0.031 0.000 0.900 17 S HN 1.065 nan 8.310 nan 0.000 0.510 18 G N 0.736 109.555 108.800 0.031 0.000 2.441 18 G HA2 0.318 4.276 3.960 -0.003 0.000 0.222 18 G HA3 0.318 4.276 3.960 -0.003 0.000 0.222 18 G C -1.946 172.977 174.900 0.039 0.000 1.254 18 G CA -0.421 44.697 45.100 0.030 0.000 0.959 18 G HN 0.145 nan 8.290 nan 0.000 0.474 19 V N -0.270 119.668 119.914 0.039 0.000 2.680 19 V HA 0.648 4.766 4.120 -0.003 0.000 0.309 19 V C -0.340 175.792 176.094 0.063 0.000 1.052 19 V CA -0.547 61.783 62.300 0.051 0.000 0.908 19 V CB 1.382 33.224 31.823 0.033 0.000 1.001 19 V HN 1.213 nan 8.190 nan 0.000 0.431 20 c N 3.974 122.636 118.600 0.103 0.000 2.417 20 c HA 0.734 5.302 4.570 -0.003 0.000 0.324 20 c C -0.354 173.843 174.090 0.179 0.000 1.240 20 c CA -0.292 56.110 56.329 0.123 0.000 1.632 20 c CB 0.698 43.288 42.510 0.135 0.000 2.241 20 c HN 1.065 nan 8.230 nan 0.000 0.499 21 E N 5.115 125.396 120.200 0.134 0.000 2.191 21 E HA 0.691 5.039 4.350 -0.003 0.000 0.263 21 E C -1.428 175.259 176.600 0.144 0.000 0.881 21 E CA -0.433 56.048 56.400 0.134 0.000 0.757 21 E CB 1.055 30.793 29.700 0.063 0.000 1.147 21 E HN 0.769 nan 8.360 nan 0.000 0.414 22 I N 3.428 124.130 120.570 0.220 0.000 2.512 22 I HA 0.135 4.303 4.170 -0.003 0.000 0.287 22 I C 0.022 176.234 176.117 0.158 0.000 1.069 22 I CA -0.800 60.597 61.300 0.162 0.000 1.056 22 I CB 2.061 40.134 38.000 0.121 0.000 1.229 22 I HN 0.621 nan 8.210 nan 0.000 0.429 23 S N 4.759 120.511 115.700 0.086 0.000 3.477 23 S HA -0.208 4.260 4.470 -0.003 0.000 0.371 23 S C 1.151 175.786 174.600 0.059 0.000 0.965 23 S CA 1.142 59.381 58.200 0.064 0.000 1.239 23 S CB -1.049 62.189 63.200 0.063 0.000 0.918 23 S HN 1.647 nan 8.310 nan 0.000 0.498 24 G N 0.251 109.077 108.800 0.043 0.000 2.148 24 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 24 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 24 G C -0.121 174.772 174.900 -0.011 0.000 0.981 24 G CA 0.540 45.649 45.100 0.015 0.000 0.670 24 G HN 0.875 nan 8.290 nan 0.000 0.528 25 R N -1.049 119.444 120.500 -0.012 0.000 2.750 25 R HA 0.750 5.088 4.340 -0.003 0.000 0.281 25 R C -0.295 175.859 176.300 -0.243 0.000 0.972 25 R CA -0.910 55.096 56.100 -0.156 0.000 0.912 25 R CB 1.597 31.784 30.300 -0.190 0.000 1.187 25 R HN 0.139 nan 8.270 nan 0.000 0.464 26 L N 2.548 123.538 121.223 -0.390 0.000 2.317 26 L HA 0.562 4.900 4.340 -0.003 0.000 0.281 26 L C -1.017 175.515 176.870 -0.563 0.000 1.024 26 L CA -0.696 53.964 54.840 -0.300 0.000 0.810 26 L CB 0.886 42.858 42.059 -0.144 0.000 1.240 26 L HN 0.519 nan 8.230 nan 0.000 0.427 27 Y N 0.570 120.877 120.300 0.011 0.000 2.605 27 Y HA 0.505 5.052 4.550 -0.004 0.000 0.343 27 Y C -0.169 175.742 175.900 0.017 0.000 1.036 27 Y CA -1.142 56.968 58.100 0.016 0.000 1.065 27 Y CB 1.565 40.037 38.460 0.021 0.000 1.288 27 Y HN 0.385 nan 8.280 nan 0.000 0.481 28 R N 1.376 121.992 120.500 0.193 0.000 2.438 28 R HA 0.340 4.678 4.340 -0.003 0.000 0.287 28 R C -1.214 175.160 176.300 0.125 0.000 1.077 28 R CA -0.620 55.552 56.100 0.119 0.000 1.034 28 R CB 0.533 30.887 30.300 0.090 0.000 0.993 28 R HN 0.400 nan 8.270 nan 0.000 0.459 29 L N 3.750 125.028 121.223 0.092 0.000 2.257 29 L HA 0.273 4.611 4.340 -0.003 0.000 0.290 29 L C -1.105 175.811 176.870 0.076 0.000 1.044 29 L CA -0.141 54.747 54.840 0.080 0.000 0.810 29 L CB 0.950 43.044 42.059 0.059 0.000 1.193 29 L HN 0.682 nan 8.230 nan 0.000 0.425 30 c N 4.805 123.465 118.600 0.100 0.000 2.293 30 c HA 0.624 5.192 4.570 -0.003 0.000 0.323 30 c C -0.175 174.007 174.090 0.154 0.000 1.240 30 c CA -0.882 55.512 56.329 0.108 0.000 1.497 30 c CB -0.277 42.296 42.510 0.105 0.000 2.171 30 c HN 0.903 nan 8.230 nan 0.000 0.465 31 c N 3.122 121.786 118.600 0.108 0.000 2.614 31 c HA 0.654 5.222 4.570 -0.003 0.000 0.320 31 c C 0.570 174.717 174.090 0.095 0.000 1.200 31 c CA -0.868 55.526 56.329 0.108 0.000 1.700 31 c CB 1.290 43.834 42.510 0.058 0.000 2.275 31 c HN 0.873 nan 8.230 nan 0.000 0.492 32 R N 0.000 120.563 120.500 0.106 0.000 0.000 32 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 32 R CA 0.000 56.144 56.100 0.073 0.000 0.000 32 R CB 0.000 30.355 30.300 0.091 0.000 0.000 32 R HN 0.000 nan 8.270 nan 0.000 0.000