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 1zwg_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIQLMHNLGK HLNSMERVEW LRKKLQDVHN FVAL 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 2 E HA 0.000 4.364 4.350 0.023 0.000 0.291 2 E C 0.000 176.616 176.600 0.027 0.000 1.382 2 E CA 0.000 56.412 56.400 0.020 0.000 0.976 2 E CB 0.000 29.709 29.700 0.016 0.000 0.812 3 I N -0.538 120.049 120.570 0.028 0.000 3.650 3 I HA 0.036 4.224 4.170 0.030 0.000 0.261 3 I C 1.375 177.526 176.117 0.057 0.000 1.154 3 I CA 0.614 61.931 61.300 0.028 0.000 1.418 3 I CB 0.558 38.561 38.000 0.005 0.000 1.539 3 I HN -0.360 7.865 8.210 0.025 0.000 0.449 4 Q N 1.122 120.954 119.800 0.053 0.000 2.049 4 Q HA -0.252 4.161 4.340 0.121 0.000 0.198 4 Q C 2.387 178.444 176.000 0.095 0.000 0.971 4 Q CA 3.358 59.212 55.803 0.085 0.000 0.833 4 Q CB -0.558 28.213 28.738 0.054 0.000 0.896 4 Q HN 0.278 8.569 8.270 0.035 0.000 0.434 5 L N -0.777 120.479 121.223 0.055 0.000 2.012 5 L HA -0.313 4.041 4.340 0.023 0.000 0.210 5 L C 1.911 178.810 176.870 0.048 0.000 1.073 5 L CA 3.697 58.558 54.840 0.035 0.000 0.748 5 L CB -0.698 41.371 42.059 0.017 0.000 0.891 5 L HN -0.079 8.176 8.230 0.042 0.000 0.431 6 M N -4.899 114.741 119.600 0.067 0.000 2.117 6 M HA -0.321 4.194 4.480 0.059 0.000 0.262 6 M C 2.819 179.199 176.300 0.132 0.000 1.065 6 M CA 2.578 57.928 55.300 0.083 0.000 1.114 6 M CB -1.734 30.917 32.600 0.084 0.000 1.361 6 M HN -0.381 7.947 8.290 0.063 0.000 0.408 7 H N 0.383 119.479 119.070 0.043 0.000 2.421 7 H HA -0.273 4.330 4.556 0.079 0.000 0.298 7 H C 2.445 177.807 175.328 0.057 0.000 1.087 7 H CA 3.648 59.731 56.048 0.058 0.000 1.330 7 H CB 0.105 29.895 29.762 0.046 0.000 1.388 7 H HN -0.405 8.006 8.280 0.218 0.000 0.526 8 N N -1.123 117.594 118.700 0.028 0.000 2.289 8 N HA -0.279 4.424 4.740 -0.062 0.000 0.184 8 N C 2.193 177.674 175.510 -0.048 0.000 1.016 8 N CA 3.262 56.292 53.050 -0.033 0.000 0.872 8 N CB -0.129 38.351 38.487 -0.012 0.000 0.973 8 N HN 0.024 8.352 8.380 0.095 0.109 0.433 9 L N -1.511 119.689 121.223 -0.038 0.000 1.994 9 L HA -0.221 4.076 4.340 -0.072 0.000 0.208 9 L C 1.771 178.550 176.870 -0.152 0.000 1.071 9 L CA 3.361 58.161 54.840 -0.068 0.000 0.745 9 L CB -1.193 40.847 42.059 -0.032 0.000 0.892 9 L HN -0.634 7.460 8.230 -0.005 0.133 0.431 10 G N -4.540 104.205 108.800 -0.092 0.000 2.403 10 G HA2 -0.335 3.218 3.960 -0.679 0.000 0.216 10 G HA3 -0.335 3.831 3.960 0.343 0.000 0.216 10 G C 1.173 176.016 174.900 -0.095 0.000 1.154 10 G CA 1.286 46.337 45.100 -0.082 0.000 0.784 10 G HN -0.044 8.243 8.290 -0.004 0.000 0.538 11 K N -0.779 119.522 120.400 -0.165 0.000 2.283 11 K HA -0.266 3.986 4.320 -0.113 0.000 0.202 11 K C 1.280 177.843 176.600 -0.063 0.000 1.048 11 K CA 1.418 57.617 56.287 -0.147 0.000 0.948 11 K CB -0.296 32.069 32.500 -0.224 0.000 0.742 11 K HN -0.309 7.806 8.250 -0.224 0.000 0.458 12 H N -0.529 118.442 119.070 -0.164 0.000 2.428 12 H HA -0.250 4.243 4.556 -0.105 0.000 0.323 12 H C 0.670 175.897 175.328 -0.168 0.000 1.091 12 H CA 2.206 58.167 56.048 -0.144 0.000 1.501 12 H CB 1.236 30.912 29.762 -0.144 0.000 1.508 12 H HN -0.616 7.505 8.280 -0.020 0.147 0.608 13 L N -3.211 117.758 121.223 -0.424 0.000 7.463 13 L HA -0.354 3.754 4.340 -0.387 0.000 0.090 13 L C -0.778 175.802 176.870 -0.483 0.000 1.277 13 L CA 1.328 55.904 54.840 -0.440 0.000 1.534 13 L CB -0.118 41.712 42.059 -0.382 0.000 2.792 13 L HN -0.131 8.006 8.230 -0.155 0.000 1.138 14 N N -1.356 117.176 118.700 -0.279 0.000 2.946 14 N HA 0.065 4.655 4.740 -0.250 0.000 0.213 14 N C -0.585 174.859 175.510 -0.111 0.000 1.440 14 N CA 0.124 53.045 53.050 -0.215 0.000 0.745 14 N CB 0.563 38.934 38.487 -0.194 0.000 1.471 14 N HN 0.037 8.368 8.380 -0.211 -0.077 0.569 15 S N 3.482 119.131 115.700 -0.084 0.000 4.151 15 S HA -0.617 3.837 4.470 -0.025 0.000 0.533 15 S C 1.089 175.682 174.600 -0.011 0.000 1.753 15 S CA 4.003 62.181 58.200 -0.037 0.000 4.124 15 S CB -0.883 62.296 63.200 -0.035 0.000 0.941 15 S HN 0.620 8.868 8.310 -0.104 0.000 0.454 16 M N 1.607 121.200 119.600 -0.013 0.000 2.160 16 M HA -0.219 4.271 4.480 0.017 0.000 0.264 16 M C 0.790 177.103 176.300 0.021 0.000 1.073 16 M CA 2.991 58.295 55.300 0.007 0.000 1.142 16 M CB -0.034 32.567 32.600 0.001 0.000 1.358 16 M HN -0.257 7.997 8.290 -0.025 0.020 0.422 17 E N -1.968 118.230 120.200 -0.004 0.000 2.204 17 E HA -0.330 4.265 4.350 0.032 -0.227 0.195 17 E C 2.522 179.145 176.600 0.039 0.000 0.990 17 E CA 2.972 59.372 56.400 0.000 0.000 0.821 17 E CB -0.869 28.794 29.700 -0.060 0.000 0.750 17 E HN -0.292 8.053 8.360 -0.026 0.000 0.477 18 R N -0.983 119.532 120.500 0.025 0.000 2.057 18 R HA -0.237 4.177 4.340 0.123 0.000 0.229 18 R C 2.051 178.485 176.300 0.224 0.000 1.136 18 R CA 3.350 59.519 56.100 0.113 0.000 0.952 18 R CB -0.102 30.219 30.300 0.034 0.000 0.848 18 R HN -0.257 7.875 8.270 -0.011 0.131 0.430 19 V N 0.466 120.454 119.914 0.124 0.000 2.307 19 V HA -0.403 3.776 4.120 0.098 0.000 0.245 19 V C 1.049 177.206 176.094 0.105 0.000 1.045 19 V CA 3.791 66.150 62.300 0.098 0.000 1.024 19 V CB -0.175 31.681 31.823 0.054 0.000 0.651 19 V HN -0.096 8.140 8.190 0.077 0.000 0.449 20 E N -0.739 119.526 120.200 0.109 0.000 2.209 20 E HA -0.346 4.046 4.350 0.071 0.000 0.196 20 E C 2.409 179.104 176.600 0.158 0.000 0.993 20 E CA 2.869 59.332 56.400 0.105 0.000 0.819 20 E CB -0.929 28.826 29.700 0.092 0.000 0.745 20 E HN 0.135 8.553 8.360 0.098 0.000 0.477 21 W N 1.277 122.573 121.300 -0.007 0.000 2.443 21 W HA -0.163 4.496 4.660 -0.002 0.000 0.296 21 W C 1.201 177.718 176.519 -0.004 0.000 1.202 21 W CA 3.382 60.724 57.345 -0.005 0.000 1.312 21 W CB 0.333 29.785 29.460 -0.012 0.000 1.120 21 W HN -0.739 7.494 8.180 0.328 0.144 0.536 22 L N -1.088 120.168 121.223 0.056 0.000 2.046 22 L HA -0.415 3.698 4.340 -0.377 0.000 0.208 22 L C 2.831 179.617 176.870 -0.139 0.000 1.077 22 L CA 2.891 57.648 54.840 -0.138 0.000 0.747 22 L CB -1.181 40.882 42.059 0.006 0.000 0.896 22 L HN 0.432 8.621 8.230 0.251 0.191 0.432 23 R N -1.713 118.757 120.500 -0.051 0.000 2.092 23 R HA -0.314 3.997 4.340 -0.048 0.000 0.231 23 R C 2.333 178.598 176.300 -0.059 0.000 1.119 23 R CA 3.205 59.280 56.100 -0.041 0.000 0.970 23 R CB -0.397 29.903 30.300 -0.000 0.000 0.864 23 R HN 0.434 8.599 8.270 0.003 0.107 0.440 24 K N -0.632 119.731 120.400 -0.062 0.000 2.148 24 K HA -0.311 4.001 4.320 -0.013 0.000 0.204 24 K C 1.476 177.996 176.600 -0.135 0.000 1.050 24 K CA 3.085 59.337 56.287 -0.058 0.000 0.942 24 K CB -0.232 32.260 32.500 -0.014 0.000 0.724 24 K HN -0.402 7.639 8.250 -0.041 0.184 0.446 25 K N -2.458 117.778 120.400 -0.275 0.000 2.057 25 K HA -0.242 4.099 4.320 -0.294 -0.197 0.207 25 K C 3.041 179.522 176.600 -0.197 0.000 1.049 25 K CA 2.935 59.032 56.287 -0.316 0.000 0.931 25 K CB -0.037 32.162 32.500 -0.501 0.000 0.714 25 K HN -0.326 7.620 8.250 -0.336 0.102 0.440 26 L N -1.218 119.908 121.223 -0.163 0.000 2.109 26 L HA -0.243 4.008 4.340 -0.148 0.000 0.207 26 L C 1.408 178.208 176.870 -0.116 0.000 1.086 26 L CA 2.720 57.481 54.840 -0.131 0.000 0.760 26 L CB 0.408 42.408 42.059 -0.098 0.000 0.910 26 L HN -0.621 7.510 8.230 -0.165 0.000 0.437 27 Q N -5.336 114.430 119.800 -0.056 0.000 2.237 27 Q HA 0.058 4.424 4.340 0.042 0.000 0.252 27 Q C -0.808 175.247 176.000 0.092 0.000 0.877 27 Q CA -1.855 53.968 55.803 0.034 0.000 1.011 27 Q CB -0.440 28.332 28.738 0.057 0.000 1.118 27 Q HN -0.479 7.755 8.270 -0.060 0.000 0.458 28 D N 2.824 123.242 120.400 0.029 0.000 2.434 28 D HA -0.111 4.575 4.640 0.050 -0.016 0.252 28 D C 0.386 176.827 176.300 0.235 0.000 1.185 28 D CA 2.314 56.355 54.000 0.068 0.000 0.886 28 D CB 1.023 41.819 40.800 -0.006 0.000 1.148 28 D HN -0.802 7.453 8.370 -0.054 0.082 0.483 29 V N -0.080 119.965 119.914 0.218 0.000 4.766 29 V HA -0.426 3.907 4.120 0.353 0.000 0.260 29 V C -1.863 174.536 176.094 0.507 0.000 0.542 29 V CA 1.486 64.016 62.300 0.384 0.000 0.766 29 V CB -2.550 29.403 31.823 0.217 0.000 0.697 29 V HN 0.541 8.804 8.190 0.121 0.000 1.171 30 H N 0.621 119.838 119.070 0.245 0.000 2.439 30 H HA 0.298 4.894 4.556 0.066 0.000 0.230 30 H C -1.762 173.609 175.328 0.070 0.000 1.420 30 H CA 0.075 56.185 56.048 0.104 0.000 1.305 30 H CB 0.633 30.426 29.762 0.053 0.000 1.667 30 H HN -0.358 8.066 8.280 0.396 0.093 0.515 31 N N -1.388 117.374 118.700 0.103 0.000 2.493 31 N HA -0.104 4.645 4.740 0.014 0.000 0.313 31 N C 0.608 176.123 175.510 0.009 0.000 0.648 31 N CA 0.852 53.940 53.050 0.062 0.000 0.686 31 N CB 0.301 38.863 38.487 0.126 0.000 2.364 31 N HN -0.389 8.037 8.380 0.077 0.000 1.326 32 F N 0.017 119.964 119.950 -0.005 0.000 2.120 32 F HA -0.139 4.386 4.527 -0.003 0.000 0.300 32 F C -0.230 175.557 175.800 -0.022 0.000 1.095 32 F CA 2.051 60.045 58.000 -0.009 0.000 1.249 32 F CB 0.247 39.244 39.000 -0.004 0.000 0.995 32 F HN -0.055 8.543 8.300 0.497 0.000 0.480 33 V N -1.305 117.726 119.914 -1.472 0.000 4.318 33 V HA -0.027 3.753 4.120 -0.567 0.000 0.237 33 V C -1.534 173.902 176.094 -1.097 0.000 1.111 33 V CA 0.541 62.219 62.300 -1.036 0.000 1.203 33 V CB 0.601 32.006 31.823 -0.698 0.000 0.787 33 V HN -0.723 6.347 8.190 -1.848 0.012 0.476 34 A N 6.316 128.757 122.820 -0.632 0.000 3.089 34 A HA 0.089 4.187 4.320 -0.370 0.000 0.137 34 A C -1.648 175.728 177.584 -0.346 0.000 1.386 34 A CA 0.906 52.660 52.037 -0.472 0.000 1.843 34 A CB 0.571 19.250 19.000 -0.536 0.000 1.765 34 A HN 0.238 8.098 8.150 -0.484 0.000 0.779 35 L N 0.000 121.026 121.223 -0.329 0.000 2.949 35 L HA 0.000 4.278 4.340 -0.104 0.000 0.249 35 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 35 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 35 L HN 0.000 8.005 8.230 -0.374 0.000 0.502