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 3cs5_1_D DATA FIRST_RESID 12 DATA SEQUENCE VEQQFDLQKY RQQVRDISRE DLEDLFIEVV RQKMAHENIF KGMIRQGS 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.856 176.094 -0.396 0.000 1.182 12 V CA 0.000 62.026 62.300 -0.457 0.000 1.235 12 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 13 E N 0.908 121.094 120.200 -0.024 0.000 2.063 13 E HA -0.360 3.990 4.350 0.000 0.000 0.221 13 E C 2.026 178.698 176.600 0.120 0.000 1.052 13 E CA 2.659 59.150 56.400 0.152 0.000 0.891 13 E CB -0.263 29.501 29.700 0.106 0.000 0.792 13 E HN 0.662 nan 8.360 nan 0.000 0.482 14 Q N 0.590 120.420 119.800 0.050 0.000 2.012 14 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 14 Q C 2.374 178.409 176.000 0.058 0.000 1.009 14 Q CA 2.103 57.939 55.803 0.055 0.000 0.866 14 Q CB -0.345 28.396 28.738 0.004 0.000 0.945 14 Q HN 0.352 nan 8.270 nan 0.000 0.414 15 Q N 0.036 119.814 119.800 -0.036 0.000 2.012 15 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 15 Q C 1.961 177.998 176.000 0.063 0.000 1.009 15 Q CA 2.062 57.830 55.803 -0.058 0.000 0.866 15 Q CB -0.485 28.127 28.738 -0.210 0.000 0.945 15 Q HN 0.388 nan 8.270 nan 0.000 0.414 16 F N 0.874 120.851 119.950 0.045 0.000 2.147 16 F HA -0.310 4.217 4.527 -0.000 0.000 0.301 16 F C 1.879 177.718 175.800 0.064 0.000 1.084 16 F CA 0.861 58.886 58.000 0.042 0.000 1.268 16 F CB -0.135 38.881 39.000 0.026 0.000 1.009 16 F HN 0.173 nan 8.300 nan 0.000 0.486 17 D N 0.500 121.077 120.400 0.294 0.000 2.084 17 D HA -0.169 4.471 4.640 0.000 0.000 0.194 17 D C 2.271 178.831 176.300 0.434 0.000 0.990 17 D CA 1.084 55.263 54.000 0.298 0.000 0.826 17 D CB -0.525 40.502 40.800 0.377 0.000 0.971 17 D HN 0.173 nan 8.370 nan 0.000 0.453 18 L N 0.343 121.787 121.223 0.368 0.000 2.081 18 L HA -0.278 4.062 4.340 0.000 0.000 0.212 18 L C 2.440 179.477 176.870 0.278 0.000 1.080 18 L CA 1.335 56.361 54.840 0.311 0.000 0.754 18 L CB -0.432 41.688 42.059 0.102 0.000 0.893 18 L HN 0.106 nan 8.230 nan 0.000 0.433 19 Q N -0.075 119.846 119.800 0.202 0.000 2.061 19 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 19 Q C 2.186 178.258 176.000 0.119 0.000 0.984 19 Q CA 1.680 57.570 55.803 0.145 0.000 0.846 19 Q CB -0.111 28.710 28.738 0.139 0.000 0.902 19 Q HN 0.461 nan 8.270 nan 0.000 0.421 20 K N 0.242 120.692 120.400 0.084 0.000 2.001 20 K HA -0.245 4.075 4.320 0.000 0.000 0.223 20 K C 2.065 178.641 176.600 -0.039 0.000 1.055 20 K CA 2.130 58.389 56.287 -0.046 0.000 0.965 20 K CB -0.825 31.558 32.500 -0.197 0.000 0.730 20 K HN 0.271 nan 8.250 nan 0.000 0.449 21 Y N 1.290 121.607 120.300 0.029 0.000 2.241 21 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 21 Y C 2.478 178.391 175.900 0.022 0.000 1.166 21 Y CA 1.190 59.304 58.100 0.025 0.000 1.203 21 Y CB -0.570 37.906 38.460 0.026 0.000 0.977 21 Y HN 0.097 nan 8.280 nan 0.000 0.529 22 R N -0.012 120.603 120.500 0.192 0.000 2.152 22 R HA -0.187 4.153 4.340 0.000 0.000 0.232 22 R C 2.054 178.396 176.300 0.069 0.000 1.117 22 R CA 1.540 57.706 56.100 0.111 0.000 0.981 22 R CB -0.265 30.090 30.300 0.092 0.000 0.870 22 R HN 0.516 nan 8.270 nan 0.000 0.451 23 Q N -0.001 119.831 119.800 0.053 0.000 2.107 23 Q HA -0.081 4.260 4.340 0.000 0.000 0.195 23 Q C 2.077 178.090 176.000 0.021 0.000 0.964 23 Q CA 0.883 56.702 55.803 0.026 0.000 0.833 23 Q CB 0.192 28.934 28.738 0.007 0.000 0.910 23 Q HN 0.309 nan 8.270 nan 0.000 0.465 24 Q N -0.030 119.781 119.800 0.018 0.000 2.014 24 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 24 Q C 2.168 178.190 176.000 0.037 0.000 0.993 24 Q CA 1.895 57.709 55.803 0.018 0.000 0.850 24 Q CB -0.280 28.466 28.738 0.013 0.000 0.916 24 Q HN 0.181 nan 8.270 nan 0.000 0.417 25 V N 0.809 120.761 119.914 0.063 0.000 2.363 25 V HA -0.334 3.786 4.120 0.000 0.000 0.254 25 V C 2.043 178.157 176.094 0.034 0.000 1.074 25 V CA 2.031 64.367 62.300 0.060 0.000 1.069 25 V CB -0.481 31.388 31.823 0.078 0.000 0.659 25 V HN 0.294 nan 8.190 nan 0.000 0.455 26 R N -0.425 120.093 120.500 0.029 0.000 2.339 26 R HA -0.067 4.273 4.340 0.000 0.000 0.199 26 R C 0.858 177.165 176.300 0.011 0.000 1.018 26 R CA 0.981 57.091 56.100 0.017 0.000 1.036 26 R CB 0.009 30.319 30.300 0.017 0.000 0.899 26 R HN 0.588 nan 8.270 nan 0.000 0.473 27 D N -0.805 119.602 120.400 0.013 0.000 2.500 27 D HA 0.105 4.745 4.640 0.000 0.000 0.217 27 D C 0.041 176.348 176.300 0.010 0.000 1.159 27 D CA -0.070 53.935 54.000 0.009 0.000 0.828 27 D CB 0.582 41.386 40.800 0.007 0.000 1.039 27 D HN 0.085 nan 8.370 nan 0.000 0.512 28 I N 2.297 122.876 120.570 0.015 0.000 2.668 28 I HA -0.061 4.109 4.170 0.000 0.000 0.285 28 I C 1.346 177.468 176.117 0.009 0.000 1.168 28 I CA 0.022 61.332 61.300 0.017 0.000 1.424 28 I CB 0.527 38.542 38.000 0.026 0.000 1.377 28 I HN -0.082 nan 8.210 nan 0.000 0.560 29 S N 6.624 122.330 115.700 0.009 0.000 2.596 29 S HA 0.189 4.659 4.470 0.000 0.000 0.260 29 S C 1.236 175.838 174.600 0.003 0.000 1.336 29 S CA -0.323 57.880 58.200 0.005 0.000 0.993 29 S CB 1.070 64.274 63.200 0.007 0.000 0.923 29 S HN 0.644 nan 8.310 nan 0.000 0.567 30 R N 1.014 121.513 120.500 -0.002 0.000 2.070 30 R HA -0.103 4.237 4.340 0.000 0.000 0.232 30 R C 2.514 178.815 176.300 0.002 0.000 1.138 30 R CA 2.110 58.207 56.100 -0.006 0.000 0.936 30 R CB -0.499 29.795 30.300 -0.010 0.000 0.839 30 R HN 0.911 nan 8.270 nan 0.000 0.429 31 E N 0.380 120.585 120.200 0.008 0.000 2.110 31 E HA -0.218 4.132 4.350 0.000 0.000 0.193 31 E C 1.441 178.056 176.600 0.025 0.000 0.988 31 E CA 1.272 57.682 56.400 0.016 0.000 0.804 31 E CB -0.270 29.439 29.700 0.015 0.000 0.745 31 E HN 0.273 nan 8.360 nan 0.000 0.458 32 D N 0.952 121.366 120.400 0.022 0.000 2.221 32 D HA -0.120 4.520 4.640 0.000 0.000 0.204 32 D C 1.842 178.166 176.300 0.040 0.000 0.982 32 D CA 0.865 54.883 54.000 0.029 0.000 0.857 32 D CB 0.036 40.850 40.800 0.024 0.000 0.934 32 D HN 0.192 nan 8.370 nan 0.000 0.475 33 L N -0.117 121.126 121.223 0.034 0.000 2.130 33 L HA 0.072 4.412 4.340 0.000 0.000 0.200 33 L C 2.330 179.240 176.870 0.067 0.000 1.075 33 L CA 0.455 55.320 54.840 0.043 0.000 0.768 33 L CB -0.342 41.721 42.059 0.007 0.000 0.933 33 L HN -0.043 nan 8.230 nan 0.000 0.451 34 E N 0.277 120.502 120.200 0.042 0.000 2.273 34 E HA -0.256 4.094 4.350 0.000 0.000 0.198 34 E C 1.220 177.885 176.600 0.109 0.000 1.002 34 E CA 1.118 57.559 56.400 0.069 0.000 0.828 34 E CB -0.051 29.671 29.700 0.036 0.000 0.747 34 E HN 0.475 nan 8.360 nan 0.000 0.491 35 D N 0.271 120.722 120.400 0.085 0.000 2.216 35 D HA 0.006 4.646 4.640 0.000 0.000 0.208 35 D C 2.137 178.491 176.300 0.091 0.000 0.960 35 D CA 0.306 54.352 54.000 0.077 0.000 0.861 35 D CB 0.081 40.912 40.800 0.052 0.000 0.985 35 D HN 0.130 nan 8.370 nan 0.000 0.493 36 L N 0.138 121.423 121.223 0.103 0.000 2.012 36 L HA -0.185 4.155 4.340 0.000 0.000 0.210 36 L C 2.397 179.351 176.870 0.139 0.000 1.073 36 L CA 0.869 55.773 54.840 0.108 0.000 0.748 36 L CB -0.420 41.706 42.059 0.111 0.000 0.891 36 L HN -0.016 nan 8.230 nan 0.000 0.431 37 F N 1.207 121.159 119.950 0.004 0.000 2.043 37 F HA -0.294 4.233 4.527 0.000 0.000 0.297 37 F C 2.420 178.217 175.800 -0.005 0.000 1.121 37 F CA 1.963 59.961 58.000 -0.004 0.000 1.199 37 F CB -0.482 38.516 39.000 -0.004 0.000 0.968 37 F HN 0.056 nan 8.300 nan 0.000 0.478 38 I N -1.159 119.456 120.570 0.076 0.000 2.091 38 I HA -0.315 3.855 4.170 0.000 0.000 0.239 38 I C 2.009 178.083 176.117 -0.073 0.000 1.061 38 I CA 2.162 63.443 61.300 -0.032 0.000 1.317 38 I CB -1.374 36.648 38.000 0.036 0.000 1.031 38 I HN 0.202 nan 8.210 nan 0.000 0.401 39 E N 1.238 121.427 120.200 -0.019 0.000 2.147 39 E HA -0.191 4.159 4.350 0.000 0.000 0.199 39 E C 2.302 178.870 176.600 -0.054 0.000 1.005 39 E CA 1.842 58.231 56.400 -0.017 0.000 0.810 39 E CB -0.349 29.359 29.700 0.014 0.000 0.736 39 E HN 0.522 nan 8.360 nan 0.000 0.460 40 V N 0.718 120.575 119.914 -0.096 0.000 3.041 40 V HA -0.113 4.007 4.120 0.000 0.000 0.260 40 V C 1.961 177.924 176.094 -0.219 0.000 1.105 40 V CA 0.823 63.038 62.300 -0.141 0.000 1.125 40 V CB 0.270 32.017 31.823 -0.127 0.000 0.730 40 V HN 0.113 nan 8.190 nan 0.000 0.479 41 V N 0.225 119.977 119.914 -0.270 0.000 2.878 41 V HA -0.032 4.088 4.120 0.000 0.000 0.250 41 V C 2.271 178.285 176.094 -0.133 0.000 1.075 41 V CA 0.917 63.062 62.300 -0.257 0.000 1.096 41 V CB -0.578 31.049 31.823 -0.327 0.000 0.724 41 V HN 0.513 nan 8.190 nan 0.000 0.467 42 R N 0.148 120.592 120.500 -0.092 0.000 2.357 42 R HA -0.078 4.262 4.340 0.000 0.000 0.202 42 R C 1.812 178.114 176.300 0.004 0.000 1.047 42 R CA 0.816 56.895 56.100 -0.036 0.000 1.034 42 R CB -0.162 30.126 30.300 -0.020 0.000 0.875 42 R HN 0.592 nan 8.270 nan 0.000 0.473 43 Q N 0.170 119.964 119.800 -0.011 0.000 2.548 43 Q HA 0.104 4.444 4.340 0.000 0.000 0.230 43 Q C 1.400 177.419 176.000 0.032 0.000 0.899 43 Q CA 0.034 55.883 55.803 0.076 0.000 0.936 43 Q CB 0.390 29.140 28.738 0.020 0.000 1.114 43 Q HN 0.136 nan 8.270 nan 0.000 0.606 44 K N 0.184 120.510 120.400 -0.123 0.000 2.589 44 K HA -0.083 4.237 4.320 0.000 0.000 0.195 44 K C 1.459 178.048 176.600 -0.018 0.000 1.042 44 K CA 0.734 56.938 56.287 -0.139 0.000 0.940 44 K CB 0.202 32.612 32.500 -0.149 0.000 0.776 44 K HN 0.171 nan 8.250 nan 0.000 0.487 45 M N -1.597 118.017 119.600 0.024 0.000 2.800 45 M HA 0.106 4.586 4.480 0.000 0.000 0.257 45 M C 2.173 178.518 176.300 0.075 0.000 1.309 45 M CA 0.587 55.911 55.300 0.040 0.000 1.202 45 M CB -0.723 31.883 32.600 0.010 0.000 1.273 45 M HN 0.033 nan 8.290 nan 0.000 0.528 46 A N 0.219 123.098 122.820 0.099 0.000 1.851 46 A HA -0.221 4.099 4.320 0.000 0.000 0.216 46 A C 1.862 179.501 177.584 0.091 0.000 1.195 46 A CA 2.213 54.299 52.037 0.081 0.000 0.622 46 A CB -1.339 17.700 19.000 0.064 0.000 0.831 46 A HN 0.520 nan 8.150 nan 0.000 0.444 47 H N -0.623 118.454 119.070 0.012 0.000 2.394 47 H HA -0.152 4.404 4.556 0.000 0.000 0.297 47 H C 2.002 177.373 175.328 0.072 0.000 1.113 47 H CA 1.789 57.851 56.048 0.024 0.000 1.277 47 H CB -0.234 29.521 29.762 -0.012 0.000 1.370 47 H HN 0.700 nan 8.280 nan 0.000 0.506 48 E N -0.228 120.089 120.200 0.194 0.000 2.110 48 E HA -0.174 4.177 4.350 0.000 0.000 0.193 48 E C 1.864 178.551 176.600 0.145 0.000 0.988 48 E CA 0.796 57.302 56.400 0.176 0.000 0.804 48 E CB 0.129 29.895 29.700 0.111 0.000 0.745 48 E HN 0.389 nan 8.360 nan 0.000 0.458 49 N N 0.360 119.115 118.700 0.090 0.000 2.058 49 N HA -0.152 4.588 4.740 0.000 0.000 0.191 49 N C 1.725 177.261 175.510 0.044 0.000 1.037 49 N CA 1.082 54.160 53.050 0.048 0.000 0.848 49 N CB -0.214 38.289 38.487 0.027 0.000 1.021 49 N HN 0.116 nan 8.380 nan 0.000 0.422 50 I N -0.361 120.241 120.570 0.053 0.000 2.454 50 I HA -0.169 4.001 4.170 0.000 0.000 0.254 50 I C 1.646 177.834 176.117 0.119 0.000 1.156 50 I CA 0.700 62.029 61.300 0.049 0.000 1.433 50 I CB -0.265 37.741 38.000 0.010 0.000 1.082 50 I HN 0.045 nan 8.210 nan 0.000 0.432 51 F N 0.949 120.897 119.950 -0.003 0.000 2.789 51 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 51 F C 1.992 177.793 175.800 0.002 0.000 1.132 51 F CA 0.602 58.604 58.000 0.004 0.000 1.404 51 F CB -0.238 38.772 39.000 0.017 0.000 1.114 51 F HN -0.132 nan 8.300 nan 0.000 0.584 52 K N -0.388 119.973 120.400 -0.065 0.000 2.044 52 K HA 0.080 4.400 4.320 0.000 0.000 0.204 52 K C 2.314 178.838 176.600 -0.126 0.000 1.045 52 K CA 0.940 57.145 56.287 -0.137 0.000 0.951 52 K CB -0.812 31.658 32.500 -0.050 0.000 0.738 52 K HN 0.275 nan 8.250 nan 0.000 0.443 53 G N 1.093 109.858 108.800 -0.060 0.000 2.479 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 53 G C 1.384 176.251 174.900 -0.055 0.000 1.115 53 G CA 0.634 45.706 45.100 -0.046 0.000 0.757 53 G HN 0.091 nan 8.290 nan 0.000 0.560 54 M N 1.060 120.621 119.600 -0.065 0.000 2.156 54 M HA 0.157 4.638 4.480 0.000 0.000 0.264 54 M C 2.480 178.694 176.300 -0.143 0.000 1.067 54 M CA 0.531 55.801 55.300 -0.050 0.000 1.131 54 M CB -0.435 32.219 32.600 0.090 0.000 1.368 54 M HN 0.430 nan 8.290 nan 0.000 0.416 55 I N -2.786 117.605 120.570 -0.297 0.000 2.546 55 I HA -0.166 4.004 4.170 0.000 0.000 0.255 55 I C 1.755 177.783 176.117 -0.148 0.000 1.163 55 I CA 0.821 61.956 61.300 -0.274 0.000 1.457 55 I CB -0.923 36.848 38.000 -0.383 0.000 1.092 55 I HN 0.180 nan 8.210 nan 0.000 0.434 56 R N 1.384 121.811 120.500 -0.121 0.000 2.241 56 R HA -0.086 4.255 4.340 0.000 0.000 0.224 56 R C 0.814 177.081 176.300 -0.055 0.000 1.101 56 R CA 0.710 56.763 56.100 -0.077 0.000 0.995 56 R CB -0.309 29.954 30.300 -0.062 0.000 0.870 56 R HN 0.548 nan 8.270 nan 0.000 0.463 57 Q N 0.128 119.897 119.800 -0.052 0.000 3.254 57 Q HA 0.086 4.426 4.340 0.000 0.000 0.315 57 Q C 0.487 176.467 176.000 -0.034 0.000 1.405 57 Q CA -0.240 55.543 55.803 -0.034 0.000 0.966 57 Q CB 0.835 29.559 28.738 -0.023 0.000 1.706 57 Q HN 0.290 nan 8.270 nan 0.000 0.525 58 G N -0.090 108.688 108.800 -0.037 0.000 3.774 58 G HA2 0.089 4.049 3.960 0.000 0.000 0.287 58 G HA3 0.089 4.049 3.960 0.000 0.000 0.287 58 G C 0.265 175.151 174.900 -0.024 0.000 1.030 58 G CA -0.326 44.755 45.100 -0.032 0.000 0.824 58 G HN 0.394 nan 8.290 nan 0.000 0.518 59 S N 0.000 115.687 115.700 -0.021 0.000 2.498 59 S HA 0.000 4.470 4.470 0.000 0.000 0.327 59 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 59 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517