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 3g36_1_A DATA FIRST_RESID 46 DATA SEQUENCE VDLQSLPTRA YLDQTVVPIL LQGXAVLAKE RPPNPIEFLA SYLLKNKAQF DATA SEQUENCE ED 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 46 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 46 V C 0.000 176.115 176.094 0.035 0.000 1.182 46 V CA 0.000 62.323 62.300 0.038 0.000 1.235 46 V CB 0.000 31.838 31.823 0.026 0.000 1.184 47 D N 5.366 125.789 120.400 0.038 0.000 2.336 47 D HA 0.308 4.945 4.640 -0.005 0.000 0.249 47 D C 1.219 177.563 176.300 0.073 0.000 1.213 47 D CA -0.049 53.979 54.000 0.047 0.000 0.870 47 D CB 1.462 42.283 40.800 0.034 0.000 1.076 47 D HN 0.574 8.944 8.370 -0.000 0.000 0.483 48 L N 2.831 124.117 121.223 0.104 0.000 2.127 48 L HA -0.200 4.137 4.340 -0.005 0.000 0.211 48 L C 2.193 179.177 176.870 0.190 0.000 1.089 48 L CA 0.869 55.828 54.840 0.200 0.000 0.757 48 L CB -0.231 41.986 42.059 0.263 0.000 0.899 48 L HN 0.470 8.700 8.230 -0.000 0.000 0.434 49 Q N -0.701 119.150 119.800 0.086 0.000 2.291 49 Q HA -0.105 4.232 4.340 -0.005 0.000 0.205 49 Q C 2.228 178.225 176.000 -0.005 0.000 0.970 49 Q CA 1.186 56.990 55.803 0.002 0.000 0.876 49 Q CB -0.158 28.577 28.738 -0.006 0.000 0.935 49 Q HN 0.435 8.705 8.270 -0.000 0.000 0.455 50 S N 0.041 115.758 115.700 0.028 0.000 2.528 50 S HA 0.148 4.615 4.470 -0.005 0.000 0.219 50 S C 0.873 175.493 174.600 0.033 0.000 0.985 50 S CA -0.155 58.058 58.200 0.021 0.000 0.914 50 S CB 0.231 63.444 63.200 0.022 0.000 0.776 50 S HN 0.231 8.541 8.310 -0.000 0.000 0.526 51 L N 2.808 124.070 121.223 0.066 0.000 2.439 51 L HA 0.253 4.590 4.340 -0.005 0.000 0.269 51 L C -2.154 174.757 176.870 0.069 0.000 1.179 51 L CA -1.921 52.970 54.840 0.084 0.000 0.828 51 L CB -0.243 41.903 42.059 0.145 0.000 1.106 51 L HN -0.013 8.217 8.230 -0.000 0.000 0.467 52 P HA 0.038 4.458 4.420 -0.000 0.000 0.269 52 P C 0.746 178.094 177.300 0.079 0.000 1.217 52 P CA -0.222 62.906 63.100 0.047 0.000 0.783 52 P CB 0.420 32.143 31.700 0.037 0.000 0.898 53 T N 0.483 115.073 114.554 0.060 0.000 2.620 53 T HA -0.267 4.080 4.350 -0.005 0.000 0.267 53 T C 1.740 176.511 174.700 0.119 0.000 1.044 53 T CA 1.844 63.996 62.100 0.087 0.000 1.161 53 T CB -0.408 68.489 68.868 0.048 0.000 0.862 53 T HN 0.490 8.730 8.240 -0.000 0.000 0.438 54 R N 0.839 121.383 120.500 0.073 0.000 2.070 54 R HA -0.063 4.275 4.340 -0.005 0.000 0.233 54 R C 2.663 178.997 176.300 0.057 0.000 1.137 54 R CA 1.558 57.691 56.100 0.055 0.000 0.945 54 R CB -0.536 29.785 30.300 0.035 0.000 0.845 54 R HN 0.396 8.666 8.270 -0.000 0.000 0.430 55 A N 0.050 122.908 122.820 0.063 0.000 1.933 55 A HA -0.224 4.093 4.320 -0.005 0.000 0.218 55 A C 2.023 179.644 177.584 0.061 0.000 1.175 55 A CA 1.394 53.463 52.037 0.053 0.000 0.628 55 A CB -0.896 18.136 19.000 0.055 0.000 0.814 55 A HN 0.649 8.799 8.150 -0.000 0.000 0.444 56 Y N 0.622 120.927 120.300 0.008 0.000 2.097 56 Y HA -0.204 4.343 4.550 -0.005 0.000 0.282 56 Y C 1.943 177.848 175.900 0.009 0.000 1.152 56 Y CA 2.029 60.135 58.100 0.009 0.000 1.136 56 Y CB -0.391 38.073 38.460 0.007 0.000 0.975 56 Y HN 0.217 8.497 8.280 -0.000 0.000 0.498 57 L N -0.133 121.076 121.223 -0.024 0.000 2.083 57 L HA -0.233 4.104 4.340 -0.005 0.000 0.209 57 L C 2.088 178.883 176.870 -0.124 0.000 1.083 57 L CA 1.538 56.323 54.840 -0.093 0.000 0.752 57 L CB -0.660 41.419 42.059 0.034 0.000 0.899 57 L HN 0.177 8.407 8.230 -0.000 0.000 0.433 58 D N -0.448 119.910 120.400 -0.070 0.000 2.149 58 D HA -0.168 4.469 4.640 -0.005 0.000 0.198 58 D C 2.096 178.351 176.300 -0.075 0.000 0.990 58 D CA 1.061 55.029 54.000 -0.054 0.000 0.839 58 D CB -0.027 40.761 40.800 -0.020 0.000 0.948 58 D HN 0.241 8.611 8.370 -0.000 0.000 0.460 59 Q N -0.828 118.900 119.800 -0.120 0.000 2.319 59 Q HA 0.120 4.457 4.340 -0.005 0.000 0.202 59 Q C 1.473 177.378 176.000 -0.158 0.000 0.896 59 Q CA 0.421 56.160 55.803 -0.106 0.000 0.942 59 Q CB 0.713 29.404 28.738 -0.078 0.000 1.083 59 Q HN 0.479 8.749 8.270 -0.000 0.000 0.510 60 T N -4.006 110.402 114.554 -0.243 0.000 3.174 60 T HA 0.077 4.424 4.350 -0.005 0.000 0.252 60 T C 1.522 176.142 174.700 -0.133 0.000 0.984 60 T CA 0.745 62.703 62.100 -0.236 0.000 1.113 60 T CB -0.320 68.272 68.868 -0.459 0.000 1.088 60 T HN 0.022 8.262 8.240 -0.000 0.000 0.442 61 V N -0.696 119.134 119.914 -0.140 0.000 3.562 61 V HA 0.445 4.562 4.120 -0.005 0.000 0.270 61 V C 2.168 178.192 176.094 -0.117 0.000 1.418 61 V CA -0.026 62.211 62.300 -0.106 0.000 1.033 61 V CB -0.287 31.491 31.823 -0.075 0.000 0.820 61 V HN 0.246 8.436 8.190 -0.000 0.000 0.441 62 V N 1.311 121.165 119.914 -0.099 0.000 2.287 62 V HA -0.095 4.022 4.120 -0.005 0.000 0.248 62 V C 0.349 176.366 176.094 -0.129 0.000 1.053 62 V CA 3.155 65.401 62.300 -0.089 0.000 1.027 62 V CB -1.657 30.133 31.823 -0.055 0.000 0.646 62 V HN 0.471 8.661 8.190 -0.000 0.000 0.447 63 P HA -0.149 4.271 4.420 -0.000 0.000 0.215 63 P C 1.947 178.881 177.300 -0.610 0.000 1.157 63 P CA 1.514 64.507 63.100 -0.179 0.000 0.863 63 P CB -0.022 31.722 31.700 0.074 0.000 0.787 64 I N -1.287 118.761 120.570 -0.870 0.000 2.394 64 I HA -0.199 3.968 4.170 -0.005 0.000 0.251 64 I C 1.875 177.730 176.117 -0.437 0.000 1.136 64 I CA 1.185 61.846 61.300 -1.064 0.000 1.425 64 I CB -0.200 37.406 38.000 -0.657 0.000 1.079 64 I HN -0.139 8.071 8.210 -0.000 0.000 0.425 65 L N 0.049 121.111 121.223 -0.269 0.000 2.093 65 L HA -0.218 4.119 4.340 -0.005 0.000 0.208 65 L C 2.454 179.233 176.870 -0.153 0.000 1.085 65 L CA 1.140 55.887 54.840 -0.156 0.000 0.755 65 L CB -0.502 41.496 42.059 -0.101 0.000 0.904 65 L HN 0.282 8.512 8.230 -0.000 0.000 0.435 66 L N -0.609 120.519 121.223 -0.159 0.000 2.012 66 L HA -0.275 4.062 4.340 -0.005 0.000 0.210 66 L C 2.713 179.514 176.870 -0.116 0.000 1.073 66 L CA 1.505 56.279 54.840 -0.110 0.000 0.748 66 L CB -0.482 41.533 42.059 -0.074 0.000 0.891 66 L HN 0.362 8.592 8.230 -0.000 0.000 0.431 67 Q N 0.072 119.782 119.800 -0.149 0.000 2.079 67 Q HA -0.051 4.286 4.340 -0.005 0.000 0.200 67 Q C 1.338 177.196 176.000 -0.237 0.000 0.974 67 Q CA 0.998 56.749 55.803 -0.087 0.000 0.840 67 Q CB -0.122 28.651 28.738 0.059 0.000 0.898 67 Q HN 0.455 8.725 8.270 -0.000 0.000 0.430 71 V N 0.976 120.804 119.914 -0.144 0.000 2.358 71 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 71 V C 2.407 178.435 176.094 -0.111 0.000 1.047 71 V CA 2.116 64.363 62.300 -0.089 0.000 1.035 71 V CB -0.605 31.135 31.823 -0.139 0.000 0.658 71 V HN 0.575 8.765 8.190 -0.000 0.000 0.452 72 L N 1.084 122.217 121.223 -0.150 0.000 2.042 72 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 72 L C 2.407 179.131 176.870 -0.243 0.000 1.076 72 L CA 2.476 57.143 54.840 -0.289 0.000 0.749 72 L CB -0.824 41.144 42.059 -0.152 0.000 0.893 72 L HN 0.235 8.465 8.230 -0.000 0.000 0.432 73 A N -1.040 121.690 122.820 -0.150 0.000 1.969 73 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 73 A C 2.313 179.834 177.584 -0.104 0.000 1.169 73 A CA 1.657 53.625 52.037 -0.114 0.000 0.635 73 A CB -0.496 18.456 19.000 -0.080 0.000 0.810 73 A HN 0.425 8.575 8.150 -0.000 0.000 0.445 74 K N 0.374 120.716 120.400 -0.097 0.000 2.062 74 K HA -0.072 4.245 4.320 -0.005 0.000 0.205 74 K C 1.718 178.263 176.600 -0.092 0.000 1.051 74 K CA 1.940 58.185 56.287 -0.070 0.000 0.941 74 K CB -0.188 32.290 32.500 -0.037 0.000 0.719 74 K HN 0.584 8.834 8.250 -0.000 0.000 0.440 75 E N -0.036 120.072 120.200 -0.154 0.000 2.276 75 E HA 0.068 4.416 4.350 -0.005 0.000 0.193 75 E C -0.389 176.081 176.600 -0.216 0.000 0.983 75 E CA -0.046 56.246 56.400 -0.180 0.000 0.861 75 E CB 0.307 29.871 29.700 -0.226 0.000 0.817 75 E HN 0.137 8.497 8.360 -0.000 0.000 0.485 76 R N 1.158 121.505 120.500 -0.255 0.000 3.251 76 R HA -0.121 4.217 4.340 -0.005 0.000 0.249 76 R C -2.361 173.819 176.300 -0.200 0.000 0.949 76 R CA 0.457 56.437 56.100 -0.201 0.000 0.645 76 R CB -2.352 27.876 30.300 -0.120 0.000 1.065 76 R HN 0.330 8.600 8.270 -0.000 0.000 0.452 77 P HA 0.150 4.570 4.420 -0.000 0.000 0.274 77 P C -1.430 175.808 177.300 -0.102 0.000 1.246 77 P CA -1.174 61.801 63.100 -0.207 0.000 0.795 77 P CB 0.425 31.924 31.700 -0.334 0.000 1.006 78 P HA -0.066 4.354 4.420 -0.000 0.000 0.223 78 P C 0.126 177.428 177.300 0.003 0.000 1.151 78 P CA 1.179 64.270 63.100 -0.015 0.000 0.787 78 P CB 0.043 31.745 31.700 0.003 0.000 0.788 79 N N -0.760 117.957 118.700 0.027 0.000 2.886 79 N HA 0.136 4.873 4.740 -0.005 0.000 0.285 79 N C -2.037 173.524 175.510 0.086 0.000 1.706 79 N CA -2.006 51.077 53.050 0.056 0.000 0.904 79 N CB 0.656 39.191 38.487 0.081 0.000 1.224 79 N HN 0.029 8.409 8.380 -0.000 0.000 0.488 80 P HA -0.090 4.330 4.420 -0.000 0.000 0.215 80 P C 1.533 178.899 177.300 0.110 0.000 1.153 80 P CA 0.800 63.922 63.100 0.037 0.000 0.853 80 P CB 0.732 32.419 31.700 -0.021 0.000 0.788 81 I N 0.072 120.688 120.570 0.077 0.000 2.202 81 I HA -0.196 3.971 4.170 -0.005 0.000 0.242 81 I C 2.831 179.006 176.117 0.097 0.000 1.091 81 I CA 1.437 62.782 61.300 0.074 0.000 1.368 81 I CB -0.685 37.342 38.000 0.045 0.000 1.058 81 I HN 0.002 8.212 8.210 -0.000 0.000 0.410 82 E N 1.038 121.297 120.200 0.099 0.000 2.058 82 E HA -0.287 4.060 4.350 -0.005 0.000 0.194 82 E C 2.216 178.891 176.600 0.125 0.000 0.997 82 E CA 1.483 57.939 56.400 0.092 0.000 0.801 82 E CB -0.167 29.581 29.700 0.080 0.000 0.746 82 E HN 0.400 8.760 8.360 -0.000 0.000 0.450 83 F N 0.842 120.810 119.950 0.031 0.000 2.091 83 F HA -0.254 4.270 4.527 -0.004 0.000 0.299 83 F C 2.091 177.937 175.800 0.076 0.000 1.103 83 F CA 1.443 59.472 58.000 0.049 0.000 1.228 83 F CB -0.247 38.772 39.000 0.031 0.000 0.984 83 F HN 0.145 8.445 8.300 -0.000 0.000 0.477 84 L N 0.685 122.098 121.223 0.317 0.000 2.046 84 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 84 L C 2.475 179.409 176.870 0.108 0.000 1.077 84 L CA 2.009 56.972 54.840 0.206 0.000 0.747 84 L CB -1.390 40.756 42.059 0.144 0.000 0.896 84 L HN 0.189 8.419 8.230 -0.000 0.000 0.432 85 A N -1.422 121.440 122.820 0.070 0.000 1.883 85 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 85 A C 2.379 179.964 177.584 0.001 0.000 1.186 85 A CA 2.101 54.159 52.037 0.034 0.000 0.624 85 A CB -1.030 17.986 19.000 0.028 0.000 0.822 85 A HN 0.528 8.678 8.150 -0.000 0.000 0.444 86 S N -1.760 113.917 115.700 -0.038 0.000 2.383 86 S HA -0.186 4.281 4.470 -0.005 0.000 0.229 86 S C 1.810 176.328 174.600 -0.137 0.000 1.030 86 S CA 1.511 59.651 58.200 -0.101 0.000 1.002 86 S CB -0.583 62.525 63.200 -0.153 0.000 0.829 86 S HN 0.666 8.976 8.310 -0.000 0.000 0.467 87 Y N 1.700 121.846 120.300 -0.256 0.000 2.181 87 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 87 Y C 1.954 177.797 175.900 -0.095 0.000 1.146 87 Y CA 1.173 59.144 58.100 -0.215 0.000 1.164 87 Y CB -0.343 37.995 38.460 -0.203 0.000 0.982 87 Y HN 0.096 8.376 8.280 -0.000 0.000 0.515 88 L N -0.186 121.092 121.223 0.091 0.000 2.017 88 L HA -0.259 4.078 4.340 -0.005 0.000 0.208 88 L C 2.323 179.172 176.870 -0.035 0.000 1.073 88 L CA 1.688 56.555 54.840 0.045 0.000 0.745 88 L CB -0.975 41.113 42.059 0.048 0.000 0.894 88 L HN 0.284 8.514 8.230 -0.000 0.000 0.432 89 L N -0.975 120.216 121.223 -0.053 0.000 2.056 89 L HA -0.233 4.104 4.340 -0.005 0.000 0.207 89 L C 2.550 179.363 176.870 -0.095 0.000 1.078 89 L CA 1.320 56.125 54.840 -0.059 0.000 0.749 89 L CB -0.545 41.485 42.059 -0.049 0.000 0.901 89 L HN 0.262 8.492 8.230 -0.000 0.000 0.433 90 K N 0.047 120.348 120.400 -0.165 0.000 2.097 90 K HA -0.100 4.217 4.320 -0.005 0.000 0.205 90 K C 1.340 177.817 176.600 -0.206 0.000 1.050 90 K CA 1.180 57.347 56.287 -0.200 0.000 0.938 90 K CB 0.165 32.501 32.500 -0.274 0.000 0.718 90 K HN 0.313 8.563 8.250 -0.000 0.000 0.442 91 N N 0.710 119.258 118.700 -0.253 0.000 2.204 91 N HA -0.013 4.725 4.740 -0.005 0.000 0.219 91 N C 0.651 176.187 175.510 0.043 0.000 1.151 91 N CA 0.083 53.034 53.050 -0.165 0.000 0.867 91 N CB 0.708 38.985 38.487 -0.351 0.000 1.043 91 N HN 0.336 8.716 8.380 -0.000 0.000 0.516 92 K N 0.688 121.102 120.400 0.023 0.000 2.147 92 K HA -0.005 4.312 4.320 -0.005 0.000 0.205 92 K C 1.909 178.562 176.600 0.088 0.000 1.049 92 K CA 1.307 57.646 56.287 0.086 0.000 0.936 92 K CB -0.131 32.390 32.500 0.035 0.000 0.722 92 K HN -0.070 8.180 8.250 -0.000 0.000 0.446 93 A N 1.928 124.762 122.820 0.022 0.000 1.978 93 A HA -0.222 4.095 4.320 -0.005 0.000 0.220 93 A C 2.088 179.642 177.584 -0.050 0.000 1.170 93 A CA 1.630 53.660 52.037 -0.011 0.000 0.636 93 A CB -0.565 18.416 19.000 -0.032 0.000 0.810 93 A HN 0.531 8.681 8.150 -0.000 0.000 0.448 94 Q N -2.067 117.683 119.800 -0.082 0.000 2.291 94 Q HA -0.083 4.255 4.340 -0.005 0.000 0.206 94 Q C 0.610 176.271 176.000 -0.564 0.000 0.976 94 Q CA 1.238 56.845 55.803 -0.327 0.000 0.875 94 Q CB -0.126 28.354 28.738 -0.431 0.000 0.927 94 Q HN 0.787 9.057 8.270 -0.000 0.000 0.450 95 F N -1.151 118.794 119.950 -0.008 0.000 2.688 95 F HA 0.225 4.750 4.527 -0.004 0.000 0.310 95 F C 0.627 176.418 175.800 -0.015 0.000 1.098 95 F CA 0.106 58.102 58.000 -0.006 0.000 1.228 95 F CB 0.842 39.845 39.000 0.005 0.000 1.042 95 F HN -0.036 8.264 8.300 -0.000 0.000 0.557 96 E N -0.639 119.607 120.200 0.077 0.000 4.391 96 E HA -0.155 4.193 4.350 -0.005 0.000 0.406 96 E C -0.646 175.973 176.600 0.031 0.000 0.551 96 E CA 0.194 56.613 56.400 0.032 0.000 1.535 96 E CB -1.104 28.610 29.700 0.024 0.000 1.941 96 E HN 0.328 8.688 8.360 -0.000 0.000 0.312 97 D N 0.000 120.429 120.400 0.048 0.000 6.856 97 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 97 D CA 0.000 54.018 54.000 0.030 0.000 0.868 97 D CB 0.000 40.820 40.800 0.033 0.000 0.688 97 D HN 0.000 8.370 8.370 -0.000 0.000 0.683