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 1mz9_1_C DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDAC 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 0.000 0.000 1.302 28 D N 1.538 121.938 120.400 0.000 0.000 2.414 28 D HA 0.484 5.122 4.640 -0.004 0.000 0.232 28 D C -0.192 176.108 176.300 0.000 0.000 1.070 28 D CA -0.245 53.755 54.000 0.000 0.000 0.839 28 D CB 1.024 41.824 40.800 0.000 0.000 1.079 28 D HN 0.573 nan 8.370 nan 0.000 0.521 29 L N 2.824 124.047 121.223 0.000 0.000 2.592 29 L HA 0.229 4.567 4.340 -0.004 0.000 0.227 29 L C 2.237 179.107 176.870 0.000 0.000 1.127 29 L CA 0.101 54.941 54.840 0.000 0.000 0.884 29 L CB -0.078 41.981 42.059 0.000 0.000 1.065 29 L HN 0.433 nan 8.230 nan 0.000 0.457 30 A N 1.536 124.356 122.820 0.000 0.000 1.892 30 A HA -0.138 4.180 4.320 -0.004 0.000 0.218 30 A C -0.033 177.551 177.584 0.000 0.000 1.188 30 A CA 1.711 53.748 52.037 0.000 0.000 0.631 30 A CB -1.639 17.361 19.000 0.000 0.000 0.822 30 A HN 0.257 nan 8.150 nan 0.000 0.447 31 P HA -0.201 nan 4.420 nan 0.000 0.215 31 P C 1.751 179.051 177.300 0.000 0.000 1.157 31 P CA 1.681 64.781 63.100 0.000 0.000 0.874 31 P CB -0.088 31.612 31.700 0.000 0.000 0.790 32 Q N -1.152 118.649 119.800 0.000 0.000 2.119 32 Q HA -0.120 4.217 4.340 -0.004 0.000 0.201 32 Q C 2.090 178.090 176.000 0.000 0.000 0.972 32 Q CA 1.415 57.218 55.803 0.000 0.000 0.847 32 Q CB -0.379 28.359 28.738 0.000 0.000 0.903 32 Q HN 0.203 nan 8.270 nan 0.000 0.433 33 M N 0.087 119.687 119.600 0.000 0.000 2.159 33 M HA -0.192 4.286 4.480 -0.004 0.000 0.263 33 M C 2.221 178.522 176.300 0.000 0.000 1.063 33 M CA 1.137 56.437 55.300 0.000 0.000 1.110 33 M CB -0.222 32.378 32.600 0.000 0.000 1.374 33 M HN 0.322 nan 8.290 nan 0.000 0.411 34 L N 0.043 121.266 121.223 0.000 0.000 2.046 34 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 34 L C 2.625 179.495 176.870 0.000 0.000 1.077 34 L CA 1.530 56.370 54.840 0.000 0.000 0.747 34 L CB -0.254 41.806 42.059 0.000 0.000 0.896 34 L HN 0.268 nan 8.230 nan 0.000 0.432 35 R N -0.539 119.962 120.500 0.000 0.000 2.096 35 R HA -0.154 4.183 4.340 -0.004 0.000 0.235 35 R C 2.099 178.399 176.300 0.000 0.000 1.127 35 R CA 1.155 57.255 56.100 0.000 0.000 0.968 35 R CB -0.169 30.131 30.300 0.000 0.000 0.861 35 R HN 0.413 nan 8.270 nan 0.000 0.440 36 E N 0.881 121.081 120.200 0.000 0.000 2.072 36 E HA -0.142 4.206 4.350 -0.004 0.000 0.191 36 E C 2.147 178.748 176.600 0.000 0.000 0.985 36 E CA 0.949 57.349 56.400 0.000 0.000 0.801 36 E CB -0.163 29.537 29.700 0.000 0.000 0.750 36 E HN 0.337 nan 8.360 nan 0.000 0.452 37 L N 0.773 121.997 121.223 0.000 0.000 2.046 37 L HA -0.223 4.114 4.340 -0.004 0.000 0.208 37 L C 2.618 179.488 176.870 0.000 0.000 1.077 37 L CA 1.238 56.078 54.840 0.000 0.000 0.747 37 L CB -0.399 41.660 42.059 0.000 0.000 0.896 37 L HN 0.131 nan 8.230 nan 0.000 0.432 38 Q N -0.389 119.411 119.800 0.000 0.000 2.124 38 Q HA -0.261 4.077 4.340 -0.004 0.000 0.202 38 Q C 2.088 178.088 176.000 0.000 0.000 0.977 38 Q CA 1.605 57.408 55.803 0.000 0.000 0.850 38 Q CB -0.088 28.650 28.738 0.000 0.000 0.901 38 Q HN 0.339 nan 8.270 nan 0.000 0.429 39 E N 0.335 120.535 120.200 0.001 0.000 2.150 39 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 39 E C 1.670 178.270 176.600 0.001 0.000 0.985 39 E CA 1.599 57.999 56.400 0.001 0.000 0.814 39 E CB -0.127 29.574 29.700 0.001 0.000 0.752 39 E HN 0.177 nan 8.360 nan 0.000 0.466 40 T N 0.757 115.312 114.554 0.000 0.000 2.777 40 T HA -0.070 4.277 4.350 -0.004 0.000 0.266 40 T C 1.509 176.209 174.700 0.000 0.000 1.040 40 T CA 1.210 63.310 62.100 0.000 0.000 1.141 40 T CB -0.271 68.597 68.868 0.000 0.000 0.868 40 T HN 0.199 nan 8.240 nan 0.000 0.444 41 N N 1.196 119.896 118.700 0.000 0.000 2.244 41 N HA 0.037 4.774 4.740 -0.004 0.000 0.183 41 N C 2.107 177.617 175.510 0.000 0.000 1.016 41 N CA 1.118 54.168 53.050 0.000 0.000 0.866 41 N CB -0.361 38.126 38.487 0.000 0.000 0.980 41 N HN 0.402 nan 8.380 nan 0.000 0.430 42 A N 1.072 123.893 122.820 0.001 0.000 1.877 42 A HA 0.022 4.340 4.320 -0.004 0.000 0.216 42 A C 2.369 179.954 177.584 0.001 0.000 1.186 42 A CA 1.852 53.890 52.037 0.001 0.000 0.620 42 A CB -0.755 18.245 19.000 0.001 0.000 0.822 42 A HN 0.301 nan 8.150 nan 0.000 0.443 43 A N -0.565 122.256 122.820 0.001 0.000 1.933 43 A HA -0.014 4.304 4.320 -0.004 0.000 0.218 43 A C 2.187 179.772 177.584 0.001 0.000 1.175 43 A CA 1.414 53.451 52.037 0.001 0.000 0.628 43 A CB -0.557 18.444 19.000 0.001 0.000 0.814 43 A HN 0.471 nan 8.150 nan 0.000 0.444 44 L N -0.706 120.517 121.223 0.001 0.000 2.083 44 L HA -0.242 4.095 4.340 -0.004 0.000 0.209 44 L C 2.901 179.771 176.870 0.000 0.000 1.083 44 L CA 1.403 56.244 54.840 0.000 0.000 0.752 44 L CB -0.352 41.707 42.059 -0.000 0.000 0.899 44 L HN 0.517 nan 8.230 nan 0.000 0.433 45 Q N -0.599 119.201 119.800 0.001 0.000 2.124 45 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 45 Q C 1.665 177.666 176.000 0.001 0.000 0.977 45 Q CA 1.429 57.233 55.803 0.001 0.000 0.850 45 Q CB -0.062 28.676 28.738 0.001 0.000 0.901 45 Q HN 0.506 nan 8.270 nan 0.000 0.429 46 D N 0.060 120.461 120.400 0.002 0.000 2.097 46 D HA -0.111 4.526 4.640 -0.004 0.000 0.197 46 D C 2.023 178.324 176.300 0.003 0.000 0.984 46 D CA 0.846 54.848 54.000 0.003 0.000 0.826 46 D CB -0.093 40.709 40.800 0.003 0.000 0.973 46 D HN 0.022 nan 8.370 nan 0.000 0.460 47 V N 0.950 120.865 119.914 0.002 0.000 2.343 47 V HA -0.234 3.884 4.120 -0.004 0.000 0.247 47 V C 2.572 178.666 176.094 0.001 0.000 1.051 47 V CA 1.670 63.971 62.300 0.002 0.000 1.036 47 V CB -0.431 31.392 31.823 0.001 0.000 0.654 47 V HN 0.130 nan 8.190 nan 0.000 0.451 48 R N 0.033 120.533 120.500 0.000 0.000 2.081 48 R HA -0.236 4.102 4.340 -0.004 0.000 0.235 48 R C 2.393 178.693 176.300 -0.000 0.000 1.131 48 R CA 2.125 58.224 56.100 -0.001 0.000 0.960 48 R CB -0.262 30.037 30.300 -0.001 0.000 0.856 48 R HN 0.700 nan 8.270 nan 0.000 0.436 49 E N 0.344 120.545 120.200 0.002 0.000 2.051 49 E HA -0.207 4.141 4.350 -0.004 0.000 0.192 49 E C 2.031 178.634 176.600 0.005 0.000 0.991 49 E CA 1.372 57.774 56.400 0.003 0.000 0.799 49 E CB -0.097 29.606 29.700 0.005 0.000 0.748 49 E HN 0.392 nan 8.360 nan 0.000 0.449 50 L N 0.663 121.889 121.223 0.005 0.000 2.046 50 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 50 L C 2.700 179.573 176.870 0.005 0.000 1.077 50 L CA 0.803 55.647 54.840 0.007 0.000 0.747 50 L CB -0.360 41.703 42.059 0.006 0.000 0.896 50 L HN 0.310 nan 8.230 nan 0.000 0.432 51 L N 0.270 121.494 121.223 0.002 0.000 2.046 51 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 51 L C 3.016 179.883 176.870 -0.005 0.000 1.077 51 L CA 1.384 56.223 54.840 -0.001 0.000 0.747 51 L CB -0.276 41.781 42.059 -0.003 0.000 0.896 51 L HN 0.381 nan 8.230 nan 0.000 0.432 52 R N -0.923 119.574 120.500 -0.005 0.000 2.115 52 R HA -0.225 4.113 4.340 -0.004 0.000 0.230 52 R C 2.048 178.343 176.300 -0.009 0.000 1.111 52 R CA 1.242 57.336 56.100 -0.010 0.000 0.976 52 R CB -0.516 29.779 30.300 -0.009 0.000 0.870 52 R HN 0.264 nan 8.270 nan 0.000 0.445 53 Q N 1.566 121.368 119.800 0.004 0.000 2.123 53 Q HA -0.149 4.189 4.340 -0.004 0.000 0.199 53 Q C 2.166 178.178 176.000 0.019 0.000 0.966 53 Q CA 1.755 57.569 55.803 0.017 0.000 0.845 53 Q CB -0.073 28.681 28.738 0.027 0.000 0.907 53 Q HN 0.558 nan 8.270 nan 0.000 0.439 54 Q N -0.865 118.943 119.800 0.012 0.000 2.084 54 Q HA -0.131 4.207 4.340 -0.004 0.000 0.202 54 Q C 1.851 177.850 176.000 -0.001 0.000 0.978 54 Q CA 1.788 57.599 55.803 0.013 0.000 0.844 54 Q CB 0.020 28.763 28.738 0.008 0.000 0.898 54 Q HN 0.338 nan 8.270 nan 0.000 0.426 55 V N 1.235 121.138 119.914 -0.019 0.000 2.392 55 V HA -0.281 3.837 4.120 -0.004 0.000 0.249 55 V C 2.147 178.193 176.094 -0.080 0.000 1.059 55 V CA 2.088 64.363 62.300 -0.042 0.000 1.051 55 V CB -0.467 31.329 31.823 -0.045 0.000 0.658 55 V HN 0.350 nan 8.190 nan 0.000 0.455 56 K N -0.451 119.896 120.400 -0.089 0.000 2.097 56 K HA -0.159 4.159 4.320 -0.004 0.000 0.206 56 K C 2.206 178.716 176.600 -0.151 0.000 1.049 56 K CA 1.282 57.453 56.287 -0.195 0.000 0.933 56 K CB -0.157 32.276 32.500 -0.111 0.000 0.717 56 K HN 0.435 nan 8.250 nan 0.000 0.442 57 E N 0.936 121.167 120.200 0.050 0.000 2.072 57 E HA -0.118 4.230 4.350 -0.004 0.000 0.191 57 E C 2.088 178.755 176.600 0.112 0.000 0.985 57 E CA 0.942 57.447 56.400 0.176 0.000 0.801 57 E CB -0.195 29.580 29.700 0.125 0.000 0.750 57 E HN 0.342 nan 8.360 nan 0.000 0.452 58 I N 1.170 121.760 120.570 0.034 0.000 2.286 58 I HA -0.235 3.933 4.170 -0.004 0.000 0.248 58 I C 2.257 178.374 176.117 0.000 0.000 1.115 58 I CA 1.210 62.522 61.300 0.019 0.000 1.392 58 I CB -0.379 37.620 38.000 -0.001 0.000 1.065 58 I HN 0.061 nan 8.210 nan 0.000 0.418 59 T N 0.807 115.318 114.554 -0.072 0.000 2.746 59 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 59 T C 1.640 176.300 174.700 -0.066 0.000 1.039 59 T CA 1.405 63.431 62.100 -0.124 0.000 1.142 59 T CB -0.305 68.413 68.868 -0.251 0.000 0.866 59 T HN 0.100 nan 8.240 nan 0.000 0.444 60 F N 0.987 120.937 119.950 -0.000 0.000 2.134 60 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 60 F C 2.080 177.881 175.800 -0.000 0.000 1.097 60 F CA 0.170 58.170 58.000 -0.000 0.000 1.264 60 F CB -0.985 38.015 39.000 -0.000 0.000 1.001 60 F HN 0.076 nan 8.300 nan 0.000 0.479 61 L N 0.617 121.957 121.223 0.196 0.000 2.046 61 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 61 L C 2.330 179.242 176.870 0.071 0.000 1.077 61 L CA 1.854 56.758 54.840 0.107 0.000 0.747 61 L CB -1.021 41.084 42.059 0.076 0.000 0.896 61 L HN 0.109 nan 8.230 nan 0.000 0.432 62 K N -0.363 120.070 120.400 0.054 0.000 2.002 62 K HA -0.217 4.101 4.320 -0.004 0.000 0.209 62 K C 1.916 178.539 176.600 0.039 0.000 1.048 62 K CA 2.125 58.432 56.287 0.032 0.000 0.930 62 K CB -0.272 32.234 32.500 0.011 0.000 0.714 62 K HN 0.534 nan 8.250 nan 0.000 0.438 63 N N -0.561 118.172 118.700 0.054 0.000 2.149 63 N HA -0.124 4.614 4.740 -0.004 0.000 0.188 63 N C 1.497 177.043 175.510 0.060 0.000 1.019 63 N CA 1.729 54.814 53.050 0.059 0.000 0.857 63 N CB -0.048 38.490 38.487 0.086 0.000 0.997 63 N HN 0.224 nan 8.380 nan 0.000 0.426 64 T N 0.221 114.818 114.554 0.072 0.000 2.788 64 T HA -0.066 4.281 4.350 -0.004 0.000 0.268 64 T C 2.064 176.784 174.700 0.033 0.000 1.044 64 T CA 0.754 62.884 62.100 0.051 0.000 1.139 64 T CB -0.142 68.756 68.868 0.050 0.000 0.867 64 T HN 0.028 nan 8.240 nan 0.000 0.454 65 V N 1.415 121.348 119.914 0.032 0.000 2.548 65 V HA -0.088 4.030 4.120 -0.004 0.000 0.249 65 V C 2.397 178.502 176.094 0.019 0.000 1.055 65 V CA 1.353 63.667 62.300 0.022 0.000 1.065 65 V CB -0.632 31.203 31.823 0.021 0.000 0.681 65 V HN 0.497 nan 8.190 nan 0.000 0.462 66 M N 0.574 120.187 119.600 0.021 0.000 2.229 66 M HA -0.146 4.332 4.480 -0.004 0.000 0.264 66 M C 1.886 178.196 176.300 0.016 0.000 1.063 66 M CA 1.728 57.038 55.300 0.017 0.000 1.114 66 M CB -0.315 32.296 32.600 0.017 0.000 1.387 66 M HN 0.570 nan 8.290 nan 0.000 0.420 67 E N -0.406 119.805 120.200 0.019 0.000 2.451 67 E HA 0.069 4.417 4.350 -0.004 0.000 0.194 67 E C -0.168 176.439 176.600 0.013 0.000 1.027 67 E CA -0.331 56.079 56.400 0.016 0.000 0.914 67 E CB -0.032 29.680 29.700 0.019 0.000 1.054 67 E HN 0.284 nan 8.360 nan 0.000 0.461 68 C N 2.471 121.778 119.300 0.012 0.000 2.383 68 C HA 0.102 4.560 4.460 -0.004 0.000 0.350 68 C C 0.971 175.965 174.990 0.007 0.000 1.173 68 C CA -0.445 58.579 59.018 0.010 0.000 1.645 68 C CB -1.068 26.678 27.740 0.010 0.000 2.221 68 C HN 0.440 nan 8.230 nan 0.000 0.528 69 D N 3.573 123.976 120.400 0.006 0.000 2.191 69 D HA -0.180 4.457 4.640 -0.004 0.000 0.195 69 D C 1.976 178.279 176.300 0.004 0.000 1.003 69 D CA 2.039 56.042 54.000 0.005 0.000 0.867 69 D CB -0.011 40.791 40.800 0.004 0.000 0.926 69 D HN 0.786 nan 8.370 nan 0.000 0.450 70 A N -0.679 122.144 122.820 0.004 0.000 2.255 70 A HA 0.135 4.453 4.320 -0.004 0.000 0.206 70 A C 0.703 178.289 177.584 0.004 0.000 1.193 70 A CA 0.117 52.157 52.037 0.004 0.000 0.794 70 A CB -0.364 18.638 19.000 0.003 0.000 0.794 70 A HN 0.274 nan 8.150 nan 0.000 0.481 71 C N 0.000 119.303 119.300 0.005 0.000 2.653 71 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 71 C CA 0.000 59.021 59.018 0.005 0.000 1.963 71 C CB 0.000 27.744 27.740 0.006 0.000 2.134 71 C HN 0.000 nan 8.230 nan 0.000 0.568