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 1zmm_1_B DATA FIRST_RESID 1 DATA SEQUENCE VcScRLVFcR RTELRVGNcL IGGVSFTYcc TRV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.031 176.094 -0.105 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 2 c N 2.164 120.681 118.600 -0.140 0.000 2.493 2 c HA 0.925 5.493 4.570 -0.004 0.000 0.326 2 c C 0.271 174.232 174.090 -0.216 0.000 1.200 2 c CA -0.499 55.626 56.329 -0.341 0.000 1.739 2 c CB 1.707 43.790 42.510 -0.711 0.000 2.300 2 c HN 0.916 nan 8.230 nan 0.000 0.500 3 S N 0.182 115.740 115.700 -0.235 0.000 2.541 3 S HA 0.445 4.913 4.470 -0.004 0.000 0.280 3 S C -1.042 173.585 174.600 0.044 0.000 1.112 3 S CA -0.435 57.737 58.200 -0.047 0.000 0.925 3 S CB 1.181 64.359 63.200 -0.036 0.000 1.067 3 S HN 0.796 nan 8.310 nan 0.000 0.479 4 c N 3.394 122.056 118.600 0.104 0.000 2.281 4 c HA 0.529 5.097 4.570 -0.004 0.000 0.336 4 c C 0.643 174.775 174.090 0.070 0.000 1.217 4 c CA -0.715 55.683 56.329 0.115 0.000 1.730 4 c CB -1.220 41.247 42.510 -0.072 0.000 2.338 4 c HN 0.693 nan 8.230 nan 0.000 0.521 5 R N 2.529 123.153 120.500 0.207 0.000 2.637 5 R HA 0.356 4.694 4.340 -0.004 0.000 0.291 5 R C 0.975 177.479 176.300 0.340 0.000 0.963 5 R CA -0.824 55.415 56.100 0.231 0.000 0.901 5 R CB 1.516 31.898 30.300 0.136 0.000 1.160 5 R HN 0.706 nan 8.270 nan 0.000 0.457 6 L N 1.785 123.191 121.223 0.306 0.000 2.046 6 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 6 L C 0.981 177.780 176.870 -0.118 0.000 1.077 6 L CA 1.728 56.616 54.840 0.080 0.000 0.747 6 L CB 0.221 42.299 42.059 0.031 0.000 0.896 6 L HN 0.496 nan 8.230 nan 0.000 0.432 7 V N -2.846 116.973 119.914 -0.158 0.000 3.161 7 V HA 0.172 4.290 4.120 -0.004 0.000 0.221 7 V C 0.094 175.948 176.094 -0.400 0.000 1.296 7 V CA -0.101 61.935 62.300 -0.441 0.000 1.306 7 V CB 0.434 31.785 31.823 -0.785 0.000 1.171 7 V HN 0.012 nan 8.190 nan 0.000 0.513 8 F N -0.743 119.228 119.950 0.036 0.000 2.546 8 F HA 0.571 5.093 4.527 -0.008 0.000 0.320 8 F C 0.091 175.910 175.800 0.031 0.000 1.076 8 F CA -0.927 57.089 58.000 0.027 0.000 0.928 8 F CB 1.399 40.410 39.000 0.018 0.000 1.189 8 F HN 0.036 nan 8.300 nan 0.000 0.465 9 c N 2.153 120.889 118.600 0.226 0.000 2.595 9 c HA 0.383 4.950 4.570 -0.004 0.000 0.384 9 c C 0.771 174.919 174.090 0.097 0.000 1.289 9 c CA -0.933 55.469 56.329 0.120 0.000 2.372 9 c CB 0.243 42.797 42.510 0.074 0.000 2.593 9 c HN 0.643 nan 8.230 nan 0.000 0.639 10 R N 1.082 121.615 120.500 0.055 0.000 2.774 10 R HA 0.119 4.457 4.340 -0.004 0.000 0.269 10 R C 1.330 177.636 176.300 0.009 0.000 1.068 10 R CA -0.016 56.102 56.100 0.029 0.000 1.180 10 R CB 0.202 30.512 30.300 0.016 0.000 1.077 10 R HN 0.726 nan 8.270 nan 0.000 0.513 11 R N -0.025 120.472 120.500 -0.004 0.000 2.237 11 R HA -0.061 4.277 4.340 -0.004 0.000 0.219 11 R C 1.341 177.634 176.300 -0.011 0.000 1.080 11 R CA 1.573 57.664 56.100 -0.014 0.000 0.995 11 R CB -0.038 30.250 30.300 -0.020 0.000 0.875 11 R HN 0.700 nan 8.270 nan 0.000 0.462 12 T N -2.509 112.039 114.554 -0.009 0.000 3.144 12 T HA 0.164 4.512 4.350 -0.004 0.000 0.249 12 T C 0.273 174.964 174.700 -0.016 0.000 1.089 12 T CA -0.107 61.985 62.100 -0.012 0.000 0.989 12 T CB 0.201 69.061 68.868 -0.012 0.000 0.992 12 T HN 0.085 nan 8.240 nan 0.000 0.540 13 E N 0.480 120.672 120.200 -0.014 0.000 2.277 13 E HA 0.616 4.964 4.350 -0.004 0.000 0.266 13 E C -1.639 174.952 176.600 -0.014 0.000 0.901 13 E CA -1.154 55.233 56.400 -0.022 0.000 0.782 13 E CB 2.105 31.790 29.700 -0.024 0.000 1.228 13 E HN 0.055 nan 8.360 nan 0.000 0.424 14 L N 1.965 123.174 121.223 -0.022 0.000 2.317 14 L HA 0.346 4.684 4.340 -0.004 0.000 0.281 14 L C -0.327 176.540 176.870 -0.006 0.000 1.024 14 L CA -0.435 54.400 54.840 -0.009 0.000 0.810 14 L CB 1.318 43.371 42.059 -0.009 0.000 1.240 14 L HN 0.465 nan 8.230 nan 0.000 0.427 15 R N 3.645 124.158 120.500 0.020 0.000 2.404 15 R HA 0.212 4.550 4.340 -0.004 0.000 0.315 15 R C -0.389 175.937 176.300 0.044 0.000 1.032 15 R CA 0.090 56.214 56.100 0.040 0.000 0.992 15 R CB 0.531 30.866 30.300 0.060 0.000 0.959 15 R HN 0.720 nan 8.270 nan 0.000 0.428 16 V N 3.778 123.728 119.914 0.061 0.000 3.379 16 V HA 0.326 4.443 4.120 -0.004 0.000 0.249 16 V C 0.992 177.168 176.094 0.137 0.000 1.184 16 V CA 1.082 63.436 62.300 0.089 0.000 1.106 16 V CB 0.670 32.544 31.823 0.084 0.000 0.826 16 V HN 1.040 nan 8.190 nan 0.000 0.465 17 G N -0.266 108.642 108.800 0.179 0.000 2.485 17 G HA2 0.276 4.234 3.960 -0.004 0.000 0.182 17 G HA3 0.276 4.234 3.960 -0.004 0.000 0.182 17 G C -1.879 173.118 174.900 0.163 0.000 1.172 17 G CA -0.515 44.673 45.100 0.145 0.000 0.996 17 G HN 0.261 nan 8.290 nan 0.000 0.496 18 N N -1.733 117.032 118.700 0.109 0.000 2.321 18 N HA 0.662 5.400 4.740 -0.004 0.000 0.290 18 N C -1.070 174.469 175.510 0.048 0.000 1.212 18 N CA -0.348 52.765 53.050 0.105 0.000 0.767 18 N CB 2.400 40.926 38.487 0.065 0.000 1.494 18 N HN 0.725 nan 8.380 nan 0.000 0.479 19 c N 0.804 119.470 118.600 0.111 0.000 2.435 19 c HA 0.688 5.256 4.570 -0.004 0.000 0.333 19 c C -0.760 173.425 174.090 0.157 0.000 1.202 19 c CA -0.759 55.606 56.329 0.061 0.000 1.830 19 c CB 0.391 42.941 42.510 0.066 0.000 2.326 19 c HN 0.596 nan 8.230 nan 0.000 0.507 20 L N 3.125 124.406 121.223 0.097 0.000 2.342 20 L HA 0.720 5.057 4.340 -0.004 0.000 0.276 20 L C -0.945 175.997 176.870 0.120 0.000 0.997 20 L CA -0.094 54.821 54.840 0.126 0.000 0.838 20 L CB 0.432 42.523 42.059 0.053 0.000 1.224 20 L HN 0.664 nan 8.230 nan 0.000 0.416 21 I N 5.014 125.716 120.570 0.220 0.000 2.447 21 I HA 0.457 4.625 4.170 -0.004 0.000 0.287 21 I C 0.987 177.205 176.117 0.169 0.000 1.023 21 I CA -0.693 60.692 61.300 0.140 0.000 1.083 21 I CB 1.899 39.921 38.000 0.037 0.000 1.245 21 I HN 0.765 nan 8.210 nan 0.000 0.434 22 G N 4.215 113.066 108.800 0.085 0.000 2.283 22 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.280 22 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.280 22 G C 1.000 175.937 174.900 0.062 0.000 1.029 22 G CA 0.687 45.827 45.100 0.067 0.000 0.840 22 G HN 1.579 nan 8.290 nan 0.000 0.505 23 G N -3.367 105.465 108.800 0.054 0.000 2.179 23 G HA2 -0.026 3.931 3.960 -0.004 0.000 0.260 23 G HA3 -0.026 3.931 3.960 -0.004 0.000 0.260 23 G C 0.350 175.257 174.900 0.011 0.000 0.977 23 G CA 0.600 45.717 45.100 0.027 0.000 0.641 23 G HN 1.669 nan 8.290 nan 0.000 0.533 24 V N 0.801 120.740 119.914 0.041 0.000 2.459 24 V HA 0.725 4.843 4.120 -0.004 0.000 0.295 24 V C 0.660 176.680 176.094 -0.123 0.000 1.029 24 V CA -0.008 62.245 62.300 -0.079 0.000 0.874 24 V CB 1.772 33.534 31.823 -0.101 0.000 0.985 24 V HN 0.455 nan 8.190 nan 0.000 0.438 25 S N 4.116 119.663 115.700 -0.255 0.000 2.513 25 S HA 0.723 5.191 4.470 -0.004 0.000 0.276 25 S C -0.939 173.378 174.600 -0.471 0.000 1.254 25 S CA -0.258 57.830 58.200 -0.187 0.000 1.053 25 S CB 0.069 63.201 63.200 -0.113 0.000 0.958 25 S HN 0.370 nan 8.310 nan 0.000 0.491 26 F N 1.327 121.276 119.950 -0.001 0.000 2.579 26 F HA 0.421 4.943 4.527 -0.008 0.000 0.324 26 F C 0.796 176.618 175.800 0.036 0.000 1.058 26 F CA -0.801 57.206 58.000 0.012 0.000 0.944 26 F CB 1.759 40.776 39.000 0.029 0.000 1.245 26 F HN 0.307 nan 8.300 nan 0.000 0.477 27 T N 0.946 115.634 114.554 0.223 0.000 2.817 27 T HA 0.142 4.490 4.350 -0.004 0.000 0.293 27 T C -1.077 173.772 174.700 0.249 0.000 0.964 27 T CA -0.169 62.042 62.100 0.184 0.000 1.085 27 T CB 0.149 69.087 68.868 0.116 0.000 0.921 27 T HN 0.429 nan 8.240 nan 0.000 0.502 28 Y N 2.665 123.011 120.300 0.078 0.000 2.425 28 Y HA 0.391 4.946 4.550 0.008 0.000 0.347 28 Y C -0.293 175.635 175.900 0.046 0.000 0.976 28 Y CA -0.877 57.256 58.100 0.055 0.000 1.190 28 Y CB 0.245 38.730 38.460 0.041 0.000 1.136 28 Y HN 0.636 nan 8.280 nan 0.000 0.517 29 c N 5.317 123.807 118.600 -0.184 0.000 2.345 29 c HA 0.590 5.157 4.570 -0.004 0.000 0.323 29 c C -0.570 173.355 174.090 -0.275 0.000 1.276 29 c CA -1.003 55.236 56.329 -0.150 0.000 1.543 29 c CB -0.442 42.040 42.510 -0.047 0.000 2.211 29 c HN 0.893 nan 8.230 nan 0.000 0.493 30 c N 2.602 121.078 118.600 -0.206 0.000 2.455 30 c HA 0.736 5.304 4.570 -0.004 0.000 0.320 30 c C 0.836 174.866 174.090 -0.099 0.000 1.226 30 c CA -0.475 55.738 56.329 -0.193 0.000 1.569 30 c CB 1.304 43.700 42.510 -0.189 0.000 2.200 30 c HN 1.000 nan 8.230 nan 0.000 0.491 31 T N -0.005 114.501 114.554 -0.081 0.000 2.813 31 T HA 0.167 4.515 4.350 -0.004 0.000 0.297 31 T C 1.278 175.954 174.700 -0.039 0.000 1.036 31 T CA -0.258 61.813 62.100 -0.048 0.000 1.044 31 T CB 0.687 69.531 68.868 -0.039 0.000 0.993 31 T HN 0.794 nan 8.240 nan 0.000 0.535 32 R N 0.174 120.658 120.500 -0.026 0.000 2.091 32 R HA -0.025 4.313 4.340 -0.004 0.000 0.238 32 R C 0.778 177.068 176.300 -0.017 0.000 1.136 32 R CA 1.807 57.896 56.100 -0.019 0.000 0.959 32 R CB -0.460 29.832 30.300 -0.013 0.000 0.856 32 R HN 0.733 nan 8.270 nan 0.000 0.437 33 V N 0.000 119.904 119.914 -0.017 0.000 2.409 33 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 33 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 33 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 33 V HN 0.000 nan 8.190 nan 0.000 0.556