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 2nzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQIKIWFQNR RMKWKKRVFN DARDIIQRMH LRQYELL 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 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 1 R C 0.000 176.270 176.300 -0.050 0.000 0.893 1 R CA 0.000 56.079 56.100 -0.036 0.000 0.921 1 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 2 Q N 0.583 120.350 119.800 -0.056 0.000 2.901 2 Q HA 0.196 4.479 4.340 -0.095 0.000 0.265 2 Q C -0.531 175.406 176.000 -0.105 0.000 1.263 2 Q CA -0.416 55.329 55.803 -0.097 0.000 1.088 2 Q CB -0.888 27.773 28.738 -0.130 0.000 1.339 2 Q HN 0.302 8.546 8.270 -0.042 0.000 0.546 3 I N 0.541 121.082 120.570 -0.048 0.000 3.793 3 I HA -0.034 4.180 4.170 0.074 0.000 0.315 3 I C 0.079 176.241 176.117 0.075 0.000 1.275 3 I CA 0.361 61.686 61.300 0.042 0.000 1.214 3 I CB -0.076 37.955 38.000 0.051 0.000 1.018 3 I HN -0.376 7.768 8.210 -0.048 0.037 0.439 4 K N -0.683 119.692 120.400 -0.042 0.000 2.410 4 K HA -0.011 4.373 4.320 0.108 0.000 0.200 4 K C -0.294 176.220 176.600 -0.144 0.000 1.023 4 K CA 0.696 56.972 56.287 -0.019 0.000 1.149 4 K CB -0.523 31.954 32.500 -0.037 0.000 0.859 4 K HN 0.005 8.132 8.250 -0.093 0.067 0.514 5 I N -2.395 117.946 120.570 -0.381 0.000 3.428 5 I HA -0.131 3.733 4.170 -0.510 0.000 0.286 5 I C 0.272 175.888 176.117 -0.835 0.000 1.287 5 I CA 0.954 61.786 61.300 -0.781 0.000 1.396 5 I CB -0.609 36.703 38.000 -1.147 0.000 1.062 5 I HN -0.384 7.519 8.210 -0.384 0.077 0.471 6 W N -2.682 118.640 121.300 0.036 0.000 4.011 6 W HA 0.024 4.650 4.660 -0.057 0.000 0.213 6 W C 1.826 178.308 176.519 -0.061 0.000 1.060 6 W CA 0.238 57.557 57.345 -0.043 0.000 1.775 6 W CB 1.023 30.428 29.460 -0.093 0.000 0.793 6 W HN -0.886 7.200 8.180 -0.076 0.049 0.863 7 F N -2.762 117.292 119.950 0.173 0.000 2.722 7 F HA -0.212 4.386 4.527 0.119 0.000 0.298 7 F C 0.051 175.883 175.800 0.053 0.000 1.175 7 F CA 2.792 60.853 58.000 0.101 0.000 1.462 7 F CB 0.596 39.637 39.000 0.069 0.000 1.111 7 F HN -0.831 7.742 8.300 0.456 0.000 0.592 8 Q N -2.149 117.750 119.800 0.165 0.000 2.129 8 Q HA 0.098 4.499 4.340 0.103 0.000 0.274 8 Q C -1.523 174.486 176.000 0.015 0.000 0.854 8 Q CA -0.833 55.016 55.803 0.076 0.000 1.123 8 Q CB 0.752 29.508 28.738 0.030 0.000 1.226 8 Q HN -0.540 7.813 8.270 0.130 -0.005 0.454 9 N N 1.518 120.243 118.700 0.041 0.000 2.626 9 N HA 0.096 4.803 4.740 -0.055 0.000 0.242 9 N C -0.833 174.664 175.510 -0.022 0.000 1.005 9 N CA 0.175 53.227 53.050 0.004 0.000 0.905 9 N CB 0.513 39.060 38.487 0.101 0.000 1.128 9 N HN -0.495 7.884 8.380 0.084 0.052 0.512 10 R N -0.250 120.172 120.500 -0.130 0.000 2.517 10 R HA 0.073 4.327 4.340 -0.144 0.000 0.076 10 R C 0.393 176.185 176.300 -0.846 0.000 0.836 10 R CA 1.180 57.168 56.100 -0.188 0.000 2.702 10 R CB 0.010 30.389 30.300 0.132 0.000 1.407 10 R HN 0.169 8.323 8.270 -0.193 0.000 0.512 11 R N 1.587 121.705 120.500 -0.637 0.000 2.189 11 R HA -0.196 3.279 4.340 -1.442 0.000 0.223 11 R C 0.682 176.276 176.300 -1.176 0.000 1.092 11 R CA 2.639 58.161 56.100 -0.964 0.000 0.989 11 R CB -0.350 29.764 30.300 -0.310 0.000 0.876 11 R HN 0.194 8.291 8.270 -0.289 0.000 0.457 12 M N -2.492 116.661 119.600 -0.745 0.000 2.628 12 M HA -0.104 4.054 4.480 -0.536 0.000 0.232 12 M C 0.303 176.313 176.300 -0.484 0.000 1.128 12 M CA 1.803 56.788 55.300 -0.525 0.000 1.040 12 M CB -0.702 31.718 32.600 -0.299 0.000 1.608 12 M HN -0.279 7.643 8.290 -0.559 0.033 0.507 13 K N -1.013 118.925 120.400 -0.769 0.000 2.078 13 K HA -0.119 4.091 4.320 -0.184 0.000 0.203 13 K C 1.245 177.781 176.600 -0.106 0.000 1.043 13 K CA 1.896 57.965 56.287 -0.363 0.000 0.960 13 K CB 0.266 32.646 32.500 -0.200 0.000 0.761 13 K HN -0.131 7.102 8.250 -1.370 0.195 0.448 14 W N -5.451 115.849 121.300 -0.000 0.000 3.197 14 W HA 0.056 4.732 4.660 0.026 0.000 0.274 14 W C -0.606 175.933 176.519 0.033 0.000 1.297 14 W CA -1.521 55.834 57.345 0.017 0.000 1.662 14 W CB 0.112 29.581 29.460 0.013 0.000 1.106 14 W HN -0.839 6.497 8.180 -1.407 0.000 0.663 15 K N -0.755 119.510 120.400 -0.224 0.000 4.166 15 K HA -0.491 3.558 4.320 -0.452 0.000 0.276 15 K C -0.789 175.915 176.600 0.174 0.000 0.808 15 K CA 1.267 57.465 56.287 -0.148 0.000 0.717 15 K CB -2.460 30.053 32.500 0.023 0.000 1.774 15 K HN -0.374 7.482 8.250 -0.541 0.069 0.427 16 K N -0.769 119.694 120.400 0.104 0.000 3.118 16 K HA 0.006 4.682 4.320 0.593 0.000 0.157 16 K C -1.480 175.280 176.600 0.267 0.000 1.043 16 K CA 0.485 56.977 56.287 0.342 0.000 1.073 16 K CB 0.705 33.401 32.500 0.328 0.000 0.685 16 K HN 0.267 8.465 8.250 -0.086 0.000 0.390 17 R N -3.343 117.187 120.500 0.050 0.000 3.246 17 R HA 0.188 4.617 4.340 0.149 0.000 0.144 17 R C 1.206 177.456 176.300 -0.082 0.000 0.772 17 R CA 0.652 56.802 56.100 0.084 0.000 1.364 17 R CB 0.578 31.029 30.300 0.252 0.000 1.665 17 R HN -0.151 7.952 8.270 -0.278 0.000 0.520 18 V N 2.112 121.823 119.914 -0.338 0.000 2.278 18 V HA -0.371 3.643 4.120 -0.177 0.000 0.251 18 V C 0.632 176.588 176.094 -0.231 0.000 1.062 18 V CA 2.987 65.077 62.300 -0.350 0.000 1.038 18 V CB -0.492 31.015 31.823 -0.526 0.000 0.646 18 V HN 0.148 8.059 8.190 -0.465 0.000 0.447 19 F N -5.538 114.411 119.950 -0.003 0.000 2.287 19 F HA -0.310 4.210 4.527 -0.012 0.000 0.301 19 F C 1.300 177.095 175.800 -0.009 0.000 1.069 19 F CA 2.460 60.457 58.000 -0.006 0.000 1.372 19 F CB -1.154 37.847 39.000 0.001 0.000 1.056 19 F HN 0.031 7.660 8.300 -1.127 -0.005 0.523 20 N N -1.378 117.396 118.700 0.124 0.000 2.148 20 N HA -0.162 4.625 4.740 0.079 0.000 0.186 20 N C 1.928 177.428 175.510 -0.016 0.000 1.031 20 N CA 2.258 55.346 53.050 0.063 0.000 0.848 20 N CB 0.397 38.921 38.487 0.061 0.000 1.005 20 N HN 0.034 8.252 8.380 0.075 0.207 0.427 21 D N 2.031 122.411 120.400 -0.034 0.000 2.117 21 D HA -0.197 4.311 4.640 -0.221 0.000 0.198 21 D C 2.191 178.411 176.300 -0.134 0.000 0.982 21 D CA 3.362 57.294 54.000 -0.113 0.000 0.828 21 D CB -0.184 40.634 40.800 0.031 0.000 0.967 21 D HN -0.510 7.853 8.370 -0.011 0.000 0.464 22 A N -1.465 121.338 122.820 -0.029 0.000 2.131 22 A HA -0.232 4.102 4.320 0.022 0.000 0.220 22 A C 0.533 178.114 177.584 -0.006 0.000 1.158 22 A CA 1.937 53.978 52.037 0.007 0.000 0.665 22 A CB -0.452 18.573 19.000 0.042 0.000 0.795 22 A HN 0.691 8.743 8.150 -0.018 0.088 0.460 23 R N -2.007 118.476 120.500 -0.027 0.000 4.518 23 R HA -0.016 4.322 4.340 -0.003 0.000 0.243 23 R C -1.006 175.244 176.300 -0.084 0.000 1.720 23 R CA 0.296 56.380 56.100 -0.027 0.000 1.526 23 R CB -0.957 29.344 30.300 0.001 0.000 1.425 23 R HN -0.613 7.450 8.270 -0.030 0.189 0.787 24 D N -0.660 119.674 120.400 -0.110 0.000 2.845 24 D HA 0.120 4.700 4.640 -0.101 0.000 0.155 24 D C -1.033 175.256 176.300 -0.017 0.000 1.490 24 D CA 1.223 55.142 54.000 -0.135 0.000 1.548 24 D CB 2.344 42.881 40.800 -0.439 0.000 1.523 24 D HN -0.243 8.012 8.370 -0.074 0.071 0.233 25 I N -3.387 117.209 120.570 0.043 0.000 3.663 25 I HA 0.095 4.296 4.170 0.052 0.000 0.263 25 I C -0.167 176.004 176.117 0.090 0.000 1.104 25 I CA 0.856 62.207 61.300 0.085 0.000 1.426 25 I CB 2.515 40.590 38.000 0.124 0.000 1.771 25 I HN -0.069 8.171 8.210 0.049 0.000 0.402 26 I N -2.750 117.913 120.570 0.154 0.000 3.186 26 I HA 0.152 4.366 4.170 0.074 0.000 0.317 26 I C -1.526 174.688 176.117 0.161 0.000 1.476 26 I CA -0.270 61.096 61.300 0.109 0.000 0.868 26 I CB 1.218 39.252 38.000 0.057 0.000 1.732 26 I HN -0.271 8.106 8.210 0.278 0.000 0.659 27 Q N -1.321 118.675 119.800 0.327 0.000 2.437 27 Q HA -0.420 4.370 4.340 0.556 -0.116 0.274 27 Q C -1.514 174.602 176.000 0.193 0.000 1.165 27 Q CA 1.642 57.673 55.803 0.381 0.000 0.925 27 Q CB -1.186 27.634 28.738 0.136 0.000 1.327 27 Q HN 0.217 8.673 8.270 0.310 0.000 0.505 28 R N -4.491 115.993 120.500 -0.027 0.000 5.688 28 R HA -0.047 4.081 4.340 -0.354 0.000 0.079 28 R C 0.013 176.113 176.300 -0.335 0.000 0.720 28 R CA 0.613 56.552 56.100 -0.268 0.000 0.966 28 R CB -0.213 30.031 30.300 -0.094 0.000 1.103 28 R HN -0.396 7.988 8.270 0.219 0.018 0.388 29 M N -0.935 118.597 119.600 -0.113 0.000 2.514 29 M HA -0.352 4.101 4.480 -0.045 0.000 0.259 29 M C 0.209 176.503 176.300 -0.010 0.000 1.073 29 M CA 3.063 58.336 55.300 -0.045 0.000 1.049 29 M CB -0.834 31.765 32.600 -0.001 0.000 1.392 29 M HN 0.425 8.679 8.290 -0.059 0.000 0.466 30 H N -4.238 114.854 119.070 0.037 0.000 2.457 30 H HA -0.044 4.533 4.556 0.034 0.000 0.294 30 H C -0.043 175.309 175.328 0.040 0.000 1.064 30 H CA 1.276 57.344 56.048 0.034 0.000 1.330 30 H CB 0.086 29.863 29.762 0.024 0.000 1.395 30 H HN -0.263 7.934 8.280 -0.130 0.005 0.541 31 L N 0.369 121.405 121.223 -0.312 0.000 2.671 31 L HA -0.071 4.293 4.340 0.040 0.000 0.188 31 L C -0.322 176.547 176.870 -0.002 0.000 1.165 31 L CA 0.190 54.960 54.840 -0.115 0.000 0.926 31 L CB 0.851 42.783 42.059 -0.212 0.000 1.664 31 L HN 0.126 7.810 8.230 -0.657 0.151 0.512 32 R N -3.188 117.304 120.500 -0.014 0.000 2.483 32 R HA 0.104 4.488 4.340 0.075 0.000 0.170 32 R C 0.862 177.005 176.300 -0.263 0.000 0.555 32 R CA 0.800 56.823 56.100 -0.128 0.000 0.781 32 R CB 0.093 30.276 30.300 -0.195 0.000 1.238 32 R HN 0.130 8.384 8.270 -0.026 0.000 0.549 33 Q N 1.147 120.900 119.800 -0.079 0.000 2.443 33 Q HA -0.299 3.985 4.340 -0.093 0.000 0.213 33 Q C -0.112 175.855 176.000 -0.056 0.000 0.982 33 Q CA 2.575 58.340 55.803 -0.064 0.000 0.894 33 Q CB -1.027 27.705 28.738 -0.009 0.000 0.947 33 Q HN 0.539 8.799 8.270 -0.017 0.000 0.480 34 Y N -5.744 114.537 120.300 -0.031 0.000 2.561 34 Y HA 0.074 4.606 4.550 -0.029 0.000 0.291 34 Y C -0.243 175.644 175.900 -0.022 0.000 1.141 34 Y CA -1.321 56.762 58.100 -0.029 0.000 1.303 34 Y CB -0.973 37.465 38.460 -0.036 0.000 1.015 34 Y HN -0.481 7.783 8.280 0.084 0.067 0.547 35 E N 0.659 120.453 120.200 -0.677 0.000 2.374 35 E HA -0.096 3.997 4.350 -0.429 0.000 0.260 35 E C 1.225 177.715 176.600 -0.183 0.000 1.101 35 E CA 0.455 56.553 56.400 -0.503 0.000 0.907 35 E CB 1.221 30.586 29.700 -0.558 0.000 1.014 35 E HN -0.153 7.587 8.360 -0.736 0.178 0.427 36 L N -2.000 119.159 121.223 -0.106 0.000 3.121 36 L HA -0.331 3.983 4.340 -0.043 0.000 0.404 36 L C -1.176 175.682 176.870 -0.020 0.000 0.695 36 L CA 1.604 56.411 54.840 -0.054 0.000 3.096 36 L CB -1.449 40.574 42.059 -0.060 0.000 0.683 36 L HN 0.395 8.566 8.230 -0.099 0.000 0.743 37 L N 0.000 121.218 121.223 -0.008 0.000 2.949 37 L HA 0.000 4.345 4.340 0.008 0.000 0.249 37 L CA 0.000 54.851 54.840 0.018 0.000 0.813 37 L CB 0.000 42.085 42.059 0.044 0.000 0.961 37 L HN 0.000 8.095 8.230 -0.023 0.121 0.502