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_D DATA FIRST_RESID 46 DATA SEQUENCE VDLQSLPTRA YLDQTVVPIL LQGXAVLAKE RPPNPIEFLA SYLLKNKAQF DATA SEQUENCE E 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 nan 4.120 nan 0.000 0.244 46 V C 0.000 176.117 176.094 0.037 0.000 1.182 46 V CA 0.000 62.317 62.300 0.028 0.000 1.235 46 V CB 0.000 31.835 31.823 0.021 0.000 1.184 47 D N 2.696 123.120 120.400 0.039 0.000 2.422 47 D HA 0.298 4.930 4.640 -0.014 0.000 0.227 47 D C 1.154 177.494 176.300 0.066 0.000 1.190 47 D CA -0.078 53.949 54.000 0.044 0.000 0.905 47 D CB 1.509 42.328 40.800 0.032 0.000 1.034 47 D HN 0.429 nan 8.370 nan 0.000 0.507 48 L N 1.440 122.719 121.223 0.094 0.000 2.275 48 L HA -0.200 4.132 4.340 -0.014 0.000 0.215 48 L C 2.453 179.408 176.870 0.142 0.000 1.119 48 L CA 0.950 55.894 54.840 0.172 0.000 0.790 48 L CB -0.244 41.969 42.059 0.257 0.000 0.919 48 L HN 0.352 nan 8.230 nan 0.000 0.443 49 Q N -0.627 119.210 119.800 0.060 0.000 2.365 49 Q HA -0.015 4.317 4.340 -0.014 0.000 0.203 49 Q C 1.593 177.597 176.000 0.007 0.000 0.929 49 Q CA 0.903 56.707 55.803 0.001 0.000 0.948 49 Q CB 0.000 28.727 28.738 -0.018 0.000 1.043 49 Q HN 0.461 nan 8.270 nan 0.000 0.505 50 S N 0.027 115.745 115.700 0.030 0.000 2.548 50 S HA 0.191 4.653 4.470 -0.014 0.000 0.215 50 S C 0.688 175.309 174.600 0.036 0.000 0.976 50 S CA -0.458 57.757 58.200 0.026 0.000 0.908 50 S CB -0.075 63.141 63.200 0.027 0.000 0.781 50 S HN 0.301 nan 8.310 nan 0.000 0.519 51 L N 3.269 124.528 121.223 0.061 0.000 2.275 51 L HA 0.494 4.826 4.340 -0.014 0.000 0.288 51 L C -2.205 174.706 176.870 0.067 0.000 1.046 51 L CA -2.290 52.602 54.840 0.087 0.000 0.805 51 L CB 0.860 43.016 42.059 0.160 0.000 1.193 51 L HN 0.088 nan 8.230 nan 0.000 0.426 52 P HA 0.118 nan 4.420 nan 0.000 0.272 52 P C 0.734 178.079 177.300 0.075 0.000 1.240 52 P CA -0.394 62.728 63.100 0.037 0.000 0.791 52 P CB 0.618 32.336 31.700 0.030 0.000 0.978 53 T N 0.826 115.409 114.554 0.050 0.000 2.602 53 T HA -0.260 4.082 4.350 -0.014 0.000 0.264 53 T C 1.800 176.581 174.700 0.134 0.000 1.085 53 T CA 1.960 64.112 62.100 0.085 0.000 1.164 53 T CB -0.462 68.433 68.868 0.045 0.000 0.860 53 T HN 0.482 nan 8.240 nan 0.000 0.442 54 R N 0.568 121.118 120.500 0.084 0.000 2.075 54 R HA 0.121 4.452 4.340 -0.014 0.000 0.232 54 R C 2.873 179.215 176.300 0.070 0.000 1.126 54 R CA 1.115 57.256 56.100 0.069 0.000 0.963 54 R CB -0.462 29.863 30.300 0.042 0.000 0.858 54 R HN 0.408 nan 8.270 nan 0.000 0.435 55 A N 0.495 123.361 122.820 0.077 0.000 1.902 55 A HA -0.229 4.083 4.320 -0.014 0.000 0.217 55 A C 1.979 179.614 177.584 0.084 0.000 1.181 55 A CA 1.245 53.322 52.037 0.068 0.000 0.623 55 A CB -0.732 18.308 19.000 0.066 0.000 0.818 55 A HN 0.472 nan 8.150 nan 0.000 0.443 56 Y N 0.573 120.878 120.300 0.009 0.000 2.128 56 Y HA -0.190 4.353 4.550 -0.011 0.000 0.284 56 Y C 1.927 177.833 175.900 0.010 0.000 1.154 56 Y CA 2.003 60.109 58.100 0.010 0.000 1.149 56 Y CB -0.348 38.116 38.460 0.008 0.000 0.976 56 Y HN 0.212 nan 8.280 nan 0.000 0.505 57 L N -0.092 121.128 121.223 -0.006 0.000 2.083 57 L HA -0.194 4.137 4.340 -0.014 0.000 0.209 57 L C 2.195 178.997 176.870 -0.114 0.000 1.083 57 L CA 1.743 56.525 54.840 -0.097 0.000 0.752 57 L CB -0.640 41.439 42.059 0.035 0.000 0.899 57 L HN 0.221 nan 8.230 nan 0.000 0.433 58 D N -0.397 119.970 120.400 -0.054 0.000 2.144 58 D HA -0.252 4.380 4.640 -0.014 0.000 0.199 58 D C 2.188 178.454 176.300 -0.058 0.000 0.984 58 D CA 1.034 55.011 54.000 -0.040 0.000 0.834 58 D CB 0.165 40.960 40.800 -0.008 0.000 0.955 58 D HN 0.149 nan 8.370 nan 0.000 0.465 59 Q N -0.564 119.184 119.800 -0.087 0.000 2.172 59 Q HA -0.056 4.276 4.340 -0.014 0.000 0.200 59 Q C 1.858 177.785 176.000 -0.121 0.000 0.964 59 Q CA 2.197 57.951 55.803 -0.081 0.000 0.855 59 Q CB -0.343 28.356 28.738 -0.065 0.000 0.918 59 Q HN 0.420 nan 8.270 nan 0.000 0.444 60 T N -3.471 110.942 114.554 -0.234 0.000 3.004 60 T HA 0.053 4.394 4.350 -0.014 0.000 0.243 60 T C 1.477 176.089 174.700 -0.148 0.000 1.020 60 T CA 0.835 62.792 62.100 -0.238 0.000 1.145 60 T CB -0.209 68.375 68.868 -0.472 0.000 0.876 60 T HN 0.175 nan 8.240 nan 0.000 0.449 61 V N -1.335 118.488 119.914 -0.152 0.000 3.562 61 V HA 0.425 4.537 4.120 -0.014 0.000 0.270 61 V C 2.192 178.220 176.094 -0.111 0.000 1.418 61 V CA -0.102 62.124 62.300 -0.123 0.000 1.033 61 V CB -0.331 31.430 31.823 -0.102 0.000 0.820 61 V HN 0.239 nan 8.190 nan 0.000 0.441 62 V N 1.370 121.236 119.914 -0.081 0.000 2.287 62 V HA -0.088 4.024 4.120 -0.014 0.000 0.248 62 V C 0.367 176.424 176.094 -0.063 0.000 1.053 62 V CA 3.194 65.459 62.300 -0.058 0.000 1.027 62 V CB -1.617 30.187 31.823 -0.032 0.000 0.646 62 V HN 0.473 nan 8.190 nan 0.000 0.447 63 P HA -0.146 nan 4.420 nan 0.000 0.216 63 P C 1.918 179.099 177.300 -0.198 0.000 1.153 63 P CA 1.522 64.635 63.100 0.020 0.000 0.848 63 P CB -0.007 31.817 31.700 0.206 0.000 0.787 64 I N -1.303 118.936 120.570 -0.551 0.000 2.394 64 I HA -0.184 3.978 4.170 -0.014 0.000 0.251 64 I C 1.903 177.793 176.117 -0.380 0.000 1.136 64 I CA 1.097 61.820 61.300 -0.963 0.000 1.425 64 I CB -0.187 37.178 38.000 -1.059 0.000 1.079 64 I HN -0.143 nan 8.210 nan 0.000 0.425 65 L N 0.109 121.198 121.223 -0.223 0.000 2.046 65 L HA -0.229 4.103 4.340 -0.014 0.000 0.208 65 L C 2.456 179.262 176.870 -0.106 0.000 1.077 65 L CA 1.226 55.990 54.840 -0.126 0.000 0.747 65 L CB -0.520 41.488 42.059 -0.085 0.000 0.896 65 L HN 0.286 nan 8.230 nan 0.000 0.432 66 L N -0.713 120.458 121.223 -0.087 0.000 2.046 66 L HA -0.233 4.099 4.340 -0.014 0.000 0.208 66 L C 2.690 179.526 176.870 -0.056 0.000 1.077 66 L CA 0.974 55.782 54.840 -0.052 0.000 0.747 66 L CB -0.446 41.604 42.059 -0.015 0.000 0.896 66 L HN 0.300 nan 8.230 nan 0.000 0.432 67 Q N 0.740 120.507 119.800 -0.055 0.000 2.050 67 Q HA -0.046 4.286 4.340 -0.014 0.000 0.202 67 Q C 1.313 177.188 176.000 -0.208 0.000 0.980 67 Q CA 1.408 57.199 55.803 -0.020 0.000 0.840 67 Q CB -0.704 28.127 28.738 0.156 0.000 0.898 67 Q HN 0.375 nan 8.270 nan 0.000 0.424 71 V N 1.615 121.439 119.914 -0.151 0.000 2.358 71 V HA -0.199 3.913 4.120 -0.014 0.000 0.246 71 V C 2.499 178.501 176.094 -0.153 0.000 1.047 71 V CA 2.157 64.387 62.300 -0.117 0.000 1.035 71 V CB -0.853 30.867 31.823 -0.171 0.000 0.658 71 V HN 0.553 nan 8.190 nan 0.000 0.452 72 L N 0.219 121.326 121.223 -0.193 0.000 2.042 72 L HA -0.215 4.117 4.340 -0.014 0.000 0.210 72 L C 2.734 179.484 176.870 -0.200 0.000 1.076 72 L CA 1.705 56.384 54.840 -0.268 0.000 0.749 72 L CB -0.789 41.162 42.059 -0.181 0.000 0.893 72 L HN 0.384 nan 8.230 nan 0.000 0.432 73 A N -0.325 122.416 122.820 -0.132 0.000 1.933 73 A HA -0.246 4.065 4.320 -0.014 0.000 0.218 73 A C 2.412 179.943 177.584 -0.089 0.000 1.175 73 A CA 1.935 53.914 52.037 -0.096 0.000 0.628 73 A CB -0.361 18.597 19.000 -0.069 0.000 0.814 73 A HN 0.342 nan 8.150 nan 0.000 0.444 74 K N -0.625 119.722 120.400 -0.088 0.000 2.076 74 K HA -0.055 4.257 4.320 -0.014 0.000 0.204 74 K C 1.765 178.316 176.600 -0.082 0.000 1.051 74 K CA 1.317 57.566 56.287 -0.064 0.000 0.949 74 K CB -0.060 32.419 32.500 -0.035 0.000 0.726 74 K HN 0.579 nan 8.250 nan 0.000 0.443 75 E N -0.024 120.095 120.200 -0.135 0.000 2.276 75 E HA 0.038 4.380 4.350 -0.014 0.000 0.193 75 E C -0.360 176.120 176.600 -0.201 0.000 0.983 75 E CA -0.115 56.190 56.400 -0.160 0.000 0.861 75 E CB 0.451 30.029 29.700 -0.204 0.000 0.817 75 E HN 0.123 nan 8.360 nan 0.000 0.485 76 R N 1.256 121.614 120.500 -0.237 0.000 3.188 76 R HA -0.119 4.213 4.340 -0.014 0.000 0.247 76 R C -2.383 173.789 176.300 -0.213 0.000 0.918 76 R CA 0.413 56.394 56.100 -0.198 0.000 0.629 76 R CB -2.305 27.924 30.300 -0.118 0.000 1.087 76 R HN 0.341 nan 8.270 nan 0.000 0.462 77 P HA 0.124 nan 4.420 nan 0.000 0.272 77 P C -1.434 175.791 177.300 -0.125 0.000 1.230 77 P CA -1.091 61.857 63.100 -0.252 0.000 0.788 77 P CB 0.433 31.861 31.700 -0.454 0.000 0.949 78 P HA -0.040 nan 4.420 nan 0.000 0.231 78 P C 0.122 177.420 177.300 -0.002 0.000 1.168 78 P CA 0.986 64.073 63.100 -0.023 0.000 0.779 78 P CB 0.122 31.820 31.700 -0.003 0.000 0.844 79 N N -0.501 118.213 118.700 0.023 0.000 2.818 79 N HA 0.131 4.863 4.740 -0.014 0.000 0.301 79 N C -1.959 173.602 175.510 0.085 0.000 1.821 79 N CA -1.934 51.150 53.050 0.055 0.000 0.930 79 N CB 0.532 39.069 38.487 0.082 0.000 1.263 79 N HN 0.038 nan 8.380 nan 0.000 0.487 80 P HA -0.071 nan 4.420 nan 0.000 0.217 80 P C 1.555 178.917 177.300 0.102 0.000 1.150 80 P CA 0.717 63.838 63.100 0.036 0.000 0.832 80 P CB 0.727 32.409 31.700 -0.029 0.000 0.787 81 I N 0.172 120.784 120.570 0.071 0.000 2.202 81 I HA -0.217 3.945 4.170 -0.014 0.000 0.242 81 I C 2.809 178.980 176.117 0.090 0.000 1.091 81 I CA 1.588 62.929 61.300 0.068 0.000 1.368 81 I CB -0.674 37.350 38.000 0.040 0.000 1.058 81 I HN 0.001 nan 8.210 nan 0.000 0.410 82 E N 1.104 121.361 120.200 0.095 0.000 2.077 82 E HA -0.278 4.064 4.350 -0.014 0.000 0.193 82 E C 2.160 178.832 176.600 0.120 0.000 0.989 82 E CA 1.356 57.809 56.400 0.088 0.000 0.800 82 E CB -0.238 29.506 29.700 0.074 0.000 0.746 82 E HN 0.403 nan 8.360 nan 0.000 0.452 83 F N 0.412 120.377 119.950 0.025 0.000 2.126 83 F HA -0.199 4.317 4.527 -0.017 0.000 0.299 83 F C 1.964 177.805 175.800 0.068 0.000 1.096 83 F CA 1.324 59.350 58.000 0.043 0.000 1.255 83 F CB -0.183 38.832 39.000 0.026 0.000 0.997 83 F HN 0.183 nan 8.300 nan 0.000 0.479 84 L N 0.740 122.158 121.223 0.325 0.000 2.046 84 L HA -0.038 4.294 4.340 -0.014 0.000 0.208 84 L C 2.472 179.409 176.870 0.113 0.000 1.077 84 L CA 2.006 56.973 54.840 0.212 0.000 0.747 84 L CB -1.376 40.765 42.059 0.136 0.000 0.896 84 L HN 0.164 nan 8.230 nan 0.000 0.432 85 A N -1.511 121.350 122.820 0.069 0.000 1.883 85 A HA -0.259 4.053 4.320 -0.014 0.000 0.217 85 A C 2.543 180.125 177.584 -0.002 0.000 1.186 85 A CA 2.109 54.164 52.037 0.030 0.000 0.624 85 A CB -1.253 17.760 19.000 0.023 0.000 0.822 85 A HN 0.533 nan 8.150 nan 0.000 0.444 86 S N -2.138 113.539 115.700 -0.038 0.000 2.368 86 S HA -0.205 4.257 4.470 -0.014 0.000 0.225 86 S C 1.874 176.395 174.600 -0.131 0.000 1.030 86 S CA 1.630 59.769 58.200 -0.102 0.000 0.999 86 S CB -0.551 62.555 63.200 -0.157 0.000 0.844 86 S HN 0.636 nan 8.310 nan 0.000 0.459 87 Y N 1.275 121.426 120.300 -0.250 0.000 2.128 87 Y HA -0.118 4.431 4.550 -0.001 0.000 0.284 87 Y C 1.908 177.744 175.900 -0.106 0.000 1.154 87 Y CA 1.659 59.636 58.100 -0.206 0.000 1.149 87 Y CB -0.435 37.927 38.460 -0.163 0.000 0.976 87 Y HN 0.246 nan 8.280 nan 0.000 0.505 88 L N -0.099 121.170 121.223 0.076 0.000 2.012 88 L HA -0.274 4.058 4.340 -0.014 0.000 0.210 88 L C 2.381 179.211 176.870 -0.067 0.000 1.073 88 L CA 1.718 56.559 54.840 0.002 0.000 0.748 88 L CB -1.091 40.974 42.059 0.010 0.000 0.891 88 L HN 0.299 nan 8.230 nan 0.000 0.431 89 L N -1.092 120.090 121.223 -0.068 0.000 2.046 89 L HA -0.245 4.087 4.340 -0.014 0.000 0.208 89 L C 2.451 179.261 176.870 -0.101 0.000 1.077 89 L CA 1.352 56.150 54.840 -0.069 0.000 0.747 89 L CB -0.541 41.483 42.059 -0.058 0.000 0.896 89 L HN 0.247 nan 8.230 nan 0.000 0.432 90 K N -0.027 120.273 120.400 -0.166 0.000 2.217 90 K HA -0.071 4.241 4.320 -0.014 0.000 0.202 90 K C 1.049 177.525 176.600 -0.206 0.000 1.051 90 K CA 1.225 57.397 56.287 -0.192 0.000 0.952 90 K CB -0.056 32.293 32.500 -0.250 0.000 0.736 90 K HN 0.353 nan 8.250 nan 0.000 0.453 91 N N 0.197 118.745 118.700 -0.254 0.000 2.184 91 N HA -0.017 4.715 4.740 -0.014 0.000 0.206 91 N C 0.859 176.408 175.510 0.064 0.000 1.151 91 N CA -0.075 52.876 53.050 -0.165 0.000 0.878 91 N CB 0.562 38.819 38.487 -0.384 0.000 1.014 91 N HN 0.151 nan 8.380 nan 0.000 0.512 92 K N 0.577 120.992 120.400 0.026 0.000 2.209 92 K HA 0.055 4.367 4.320 -0.014 0.000 0.204 92 K C 1.782 178.457 176.600 0.126 0.000 1.048 92 K CA 1.207 57.556 56.287 0.102 0.000 0.940 92 K CB -0.111 32.407 32.500 0.031 0.000 0.729 92 K HN 0.053 nan 8.250 nan 0.000 0.451 93 A N 2.002 124.855 122.820 0.054 0.000 1.986 93 A HA -0.226 4.086 4.320 -0.014 0.000 0.220 93 A C 1.994 179.585 177.584 0.012 0.000 1.171 93 A CA 1.636 53.687 52.037 0.023 0.000 0.640 93 A CB -0.531 18.464 19.000 -0.008 0.000 0.811 93 A HN 0.549 nan 8.150 nan 0.000 0.451 94 Q N -2.261 117.551 119.800 0.020 0.000 2.436 94 Q HA 0.045 4.377 4.340 -0.014 0.000 0.209 94 Q C 0.307 176.088 176.000 -0.364 0.000 0.965 94 Q CA 0.800 56.503 55.803 -0.166 0.000 0.910 94 Q CB -0.022 28.576 28.738 -0.233 0.000 0.980 94 Q HN 0.782 nan 8.270 nan 0.000 0.491 95 F N -0.187 119.754 119.950 -0.015 0.000 2.724 95 F HA 0.300 4.821 4.527 -0.011 0.000 0.310 95 F C 0.325 176.115 175.800 -0.017 0.000 1.107 95 F CA -0.280 57.714 58.000 -0.010 0.000 1.218 95 F CB 0.900 39.899 39.000 -0.002 0.000 1.042 95 F HN -0.119 nan 8.300 nan 0.000 0.540 96 E N 0.000 120.260 120.200 0.100 0.000 2.725 96 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 96 E CA 0.000 56.434 56.400 0.057 0.000 0.976 96 E CB 0.000 29.730 29.700 0.051 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440