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 2bay_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLCAISGKVP RRPVLSPKSR TIFEKSLLEQ YVKDTGNDPI TNEPLSIEEI DATA SEQUENCE VEIVPS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 L N 0.281 121.472 121.223 -0.054 0.000 2.399 2 L HA 0.455 4.795 4.340 0.000 0.000 0.265 2 L C 0.858 177.675 176.870 -0.089 0.000 1.089 2 L CA -0.609 54.200 54.840 -0.053 0.000 0.802 2 L CB 1.763 43.794 42.059 -0.046 0.000 1.180 2 L HN 0.312 nan 8.230 nan 0.000 0.454 3 C N 1.677 120.936 119.300 -0.068 0.000 2.642 3 C HA 0.244 4.705 4.460 0.000 0.000 0.420 3 C C 1.730 176.624 174.990 -0.161 0.000 1.349 3 C CA -0.132 58.824 59.018 -0.102 0.000 1.821 3 C CB 0.101 27.843 27.740 0.005 0.000 2.637 3 C HN 0.958 nan 8.230 nan 0.000 0.605 4 A N 5.292 127.897 122.820 -0.358 0.000 2.067 4 A HA 0.023 4.343 4.320 0.000 0.000 0.219 4 A C 1.783 179.302 177.584 -0.109 0.000 1.158 4 A CA 1.359 53.205 52.037 -0.319 0.000 0.661 4 A CB -0.290 18.353 19.000 -0.595 0.000 0.801 4 A HN 0.858 nan 8.150 nan 0.000 0.452 5 I N -0.288 120.284 120.570 0.004 0.000 2.522 5 I HA -0.072 4.099 4.170 0.000 0.000 0.240 5 I C 2.715 178.876 176.117 0.074 0.000 1.078 5 I CA 1.798 63.167 61.300 0.116 0.000 1.422 5 I CB -1.528 36.636 38.000 0.272 0.000 1.188 5 I HN 0.450 nan 8.210 nan 0.000 0.442 6 S N 0.729 116.470 115.700 0.070 0.000 2.461 6 S HA 0.055 4.526 4.470 0.000 0.000 0.228 6 S C 1.805 176.418 174.600 0.021 0.000 1.005 6 S CA 0.802 59.032 58.200 0.049 0.000 0.942 6 S CB -0.249 62.982 63.200 0.052 0.000 0.776 6 S HN 0.670 nan 8.310 nan 0.000 0.514 7 G N 1.026 109.827 108.800 0.002 0.000 2.155 7 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 7 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 7 G C -0.017 174.878 174.900 -0.009 0.000 0.983 7 G CA 0.565 45.658 45.100 -0.011 0.000 0.676 7 G HN 0.565 nan 8.290 nan 0.000 0.528 8 K N -0.182 120.217 120.400 -0.002 0.000 2.238 8 K HA 0.641 4.961 4.320 0.000 0.000 0.239 8 K C 0.423 177.022 176.600 -0.002 0.000 0.987 8 K CA -0.976 55.312 56.287 0.001 0.000 0.857 8 K CB 2.027 34.533 32.500 0.009 0.000 1.154 8 K HN 0.078 nan 8.250 nan 0.000 0.439 9 V N 3.813 123.726 119.914 -0.001 0.000 2.485 9 V HA 0.034 4.154 4.120 0.000 0.000 0.287 9 V C -2.008 174.091 176.094 0.009 0.000 1.022 9 V CA -1.041 61.259 62.300 0.000 0.000 1.067 9 V CB -0.072 31.751 31.823 0.000 0.000 0.967 9 V HN 0.557 nan 8.190 nan 0.000 0.479 10 P HA 0.159 nan 4.420 nan 0.000 0.268 10 P C 0.697 178.011 177.300 0.023 0.000 1.205 10 P CA -0.264 62.852 63.100 0.027 0.000 0.771 10 P CB 0.604 32.328 31.700 0.039 0.000 0.858 11 R N 3.190 123.704 120.500 0.025 0.000 2.092 11 R HA -0.044 4.296 4.340 0.000 0.000 0.231 11 R C 0.115 176.429 176.300 0.023 0.000 1.119 11 R CA 1.207 57.320 56.100 0.021 0.000 0.970 11 R CB 0.228 30.540 30.300 0.019 0.000 0.864 11 R HN 0.443 nan 8.270 nan 0.000 0.440 12 R N 1.194 121.712 120.500 0.031 0.000 2.513 12 R HA 0.330 4.670 4.340 0.000 0.000 0.283 12 R C -2.555 173.772 176.300 0.045 0.000 1.535 12 R CA -1.805 54.314 56.100 0.032 0.000 1.315 12 R CB 1.857 32.175 30.300 0.030 0.000 1.163 12 R HN 0.196 nan 8.270 nan 0.000 0.573 13 P HA 0.078 nan 4.420 nan 0.000 0.276 13 P C -0.167 177.172 177.300 0.065 0.000 1.230 13 P CA -0.169 62.964 63.100 0.055 0.000 0.776 13 P CB 1.483 33.204 31.700 0.036 0.000 0.888 14 V N 1.521 121.495 119.914 0.100 0.000 3.130 14 V HA 0.715 4.836 4.120 0.000 0.000 0.310 14 V C -1.108 175.077 176.094 0.152 0.000 1.158 14 V CA -1.284 61.079 62.300 0.106 0.000 1.029 14 V CB 2.076 33.957 31.823 0.097 0.000 1.057 14 V HN 0.439 nan 8.190 nan 0.000 0.436 15 L N 1.971 123.271 121.223 0.128 0.000 2.365 15 L HA 0.786 5.126 4.340 0.000 0.000 0.273 15 L C 0.125 177.085 176.870 0.150 0.000 1.000 15 L CA -0.215 54.718 54.840 0.154 0.000 0.819 15 L CB 2.131 44.242 42.059 0.086 0.000 1.284 15 L HN 1.040 nan 8.230 nan 0.000 0.418 16 S N 5.298 121.131 115.700 0.222 0.000 2.499 16 S HA 0.430 4.900 4.470 0.000 0.000 0.275 16 S C -1.618 173.039 174.600 0.095 0.000 1.257 16 S CA -1.294 56.981 58.200 0.126 0.000 1.050 16 S CB 0.946 64.235 63.200 0.150 0.000 0.937 16 S HN 0.631 nan 8.310 nan 0.000 0.490 17 P HA -0.012 nan 4.420 nan 0.000 0.229 17 P C 0.725 178.046 177.300 0.034 0.000 1.160 17 P CA 0.569 63.692 63.100 0.038 0.000 0.777 17 P CB 0.222 31.936 31.700 0.024 0.000 0.814 18 K N 0.737 121.158 120.400 0.035 0.000 2.021 18 K HA 0.005 4.325 4.320 0.000 0.000 0.205 18 K C 2.147 178.771 176.600 0.040 0.000 1.047 18 K CA 1.817 58.121 56.287 0.028 0.000 0.943 18 K CB -1.138 31.372 32.500 0.016 0.000 0.725 18 K HN 0.244 nan 8.250 nan 0.000 0.439 19 S N 0.415 116.157 115.700 0.070 0.000 2.548 19 S HA 0.112 4.582 4.470 0.000 0.000 0.215 19 S C 0.415 175.051 174.600 0.060 0.000 0.976 19 S CA -0.285 57.959 58.200 0.074 0.000 0.908 19 S CB -0.098 63.178 63.200 0.127 0.000 0.781 19 S HN 0.234 nan 8.310 nan 0.000 0.519 20 R N 0.761 121.300 120.500 0.064 0.000 3.502 20 R HA -0.116 4.224 4.340 0.000 0.000 0.266 20 R C -0.852 175.464 176.300 0.025 0.000 1.077 20 R CA 0.990 57.115 56.100 0.043 0.000 0.718 20 R CB -2.734 27.579 30.300 0.021 0.000 1.120 20 R HN 0.441 nan 8.270 nan 0.000 0.457 21 T N 0.500 115.085 114.554 0.051 0.000 2.887 21 T HA 0.537 4.888 4.350 0.000 0.000 0.288 21 T C 0.388 175.033 174.700 -0.091 0.000 1.021 21 T CA -0.768 61.289 62.100 -0.073 0.000 1.000 21 T CB 1.826 70.601 68.868 -0.156 0.000 1.034 21 T HN 0.030 nan 8.240 nan 0.000 0.467 22 I N 2.883 123.322 120.570 -0.217 0.000 2.472 22 I HA 0.449 4.619 4.170 0.000 0.000 0.290 22 I C -0.512 175.379 176.117 -0.377 0.000 1.016 22 I CA -0.186 61.030 61.300 -0.141 0.000 1.348 22 I CB 0.317 38.258 38.000 -0.097 0.000 1.417 22 I HN 0.583 nan 8.210 nan 0.000 0.521 23 F N 2.118 122.077 119.950 0.016 0.000 2.613 23 F HA 0.296 4.823 4.527 0.000 0.000 0.314 23 F C 0.397 176.214 175.800 0.028 0.000 1.075 23 F CA -1.114 56.902 58.000 0.028 0.000 0.945 23 F CB 1.168 40.192 39.000 0.040 0.000 1.310 23 F HN 0.324 nan 8.300 nan 0.000 0.467 24 E N 1.865 122.205 120.200 0.234 0.000 2.415 24 E HA 0.046 4.396 4.350 0.000 0.000 0.263 24 E C 0.990 177.680 176.600 0.150 0.000 0.995 24 E CA 0.213 56.704 56.400 0.151 0.000 0.915 24 E CB 1.042 30.812 29.700 0.116 0.000 0.951 24 E HN 0.581 nan 8.360 nan 0.000 0.449 25 K N 2.479 122.937 120.400 0.096 0.000 2.015 25 K HA -0.222 4.098 4.320 0.000 0.000 0.216 25 K C 1.649 178.273 176.600 0.040 0.000 1.052 25 K CA 2.020 58.345 56.287 0.063 0.000 0.937 25 K CB -0.179 32.346 32.500 0.041 0.000 0.719 25 K HN 0.499 nan 8.250 nan 0.000 0.446 26 S N 0.840 116.560 115.700 0.034 0.000 2.402 26 S HA -0.058 4.412 4.470 0.000 0.000 0.229 26 S C 1.840 176.443 174.600 0.005 0.000 1.021 26 S CA 1.056 59.262 58.200 0.011 0.000 0.974 26 S CB -0.162 63.042 63.200 0.006 0.000 0.800 26 S HN 0.251 nan 8.310 nan 0.000 0.484 27 L N 0.471 121.721 121.223 0.046 0.000 2.056 27 L HA -0.071 4.270 4.340 0.000 0.000 0.207 27 L C 2.335 179.260 176.870 0.091 0.000 1.078 27 L CA 0.742 55.622 54.840 0.067 0.000 0.749 27 L CB -0.438 41.720 42.059 0.165 0.000 0.901 27 L HN 0.285 nan 8.230 nan 0.000 0.433 28 L N -0.030 121.221 121.223 0.047 0.000 2.046 28 L HA -0.192 4.148 4.340 0.000 0.000 0.208 28 L C 2.408 179.240 176.870 -0.065 0.000 1.077 28 L CA 1.758 56.517 54.840 -0.134 0.000 0.747 28 L CB -0.494 41.341 42.059 -0.372 0.000 0.896 28 L HN 0.212 nan 8.230 nan 0.000 0.432 29 E N -1.012 119.162 120.200 -0.043 0.000 2.153 29 E HA -0.294 4.057 4.350 0.000 0.000 0.194 29 E C 2.042 178.615 176.600 -0.044 0.000 0.988 29 E CA 1.169 57.546 56.400 -0.038 0.000 0.811 29 E CB -0.123 29.561 29.700 -0.027 0.000 0.746 29 E HN 0.645 nan 8.360 nan 0.000 0.466 30 Q N 0.075 119.829 119.800 -0.076 0.000 2.050 30 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 30 Q C 1.768 177.677 176.000 -0.153 0.000 0.980 30 Q CA 1.487 57.203 55.803 -0.144 0.000 0.840 30 Q CB -0.098 28.500 28.738 -0.233 0.000 0.898 30 Q HN 0.316 nan 8.270 nan 0.000 0.424 31 Y N -0.312 119.947 120.300 -0.069 0.000 2.145 31 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 31 Y C 2.347 178.202 175.900 -0.076 0.000 1.145 31 Y CA 1.255 59.311 58.100 -0.074 0.000 1.148 31 Y CB -0.476 37.920 38.460 -0.107 0.000 0.981 31 Y HN -0.013 nan 8.280 nan 0.000 0.507 32 V N 0.096 120.047 119.914 0.061 0.000 2.343 32 V HA -0.296 3.824 4.120 0.000 0.000 0.247 32 V C 2.135 178.230 176.094 0.002 0.000 1.051 32 V CA 1.916 64.221 62.300 0.009 0.000 1.036 32 V CB -0.512 31.294 31.823 -0.029 0.000 0.654 32 V HN 0.366 nan 8.190 nan 0.000 0.451 33 K N -0.197 120.196 120.400 -0.011 0.000 2.097 33 K HA -0.228 4.093 4.320 0.000 0.000 0.206 33 K C 1.938 178.531 176.600 -0.011 0.000 1.049 33 K CA 1.891 58.168 56.287 -0.016 0.000 0.933 33 K CB -0.238 32.246 32.500 -0.027 0.000 0.717 33 K HN 0.489 nan 8.250 nan 0.000 0.442 34 D N -0.364 120.030 120.400 -0.010 0.000 2.162 34 D HA -0.096 4.544 4.640 0.000 0.000 0.203 34 D C 1.757 178.067 176.300 0.016 0.000 0.967 34 D CA 1.541 55.538 54.000 -0.005 0.000 0.840 34 D CB 0.301 41.089 40.800 -0.020 0.000 0.972 34 D HN 0.249 nan 8.370 nan 0.000 0.482 35 T N -4.857 109.719 114.554 0.036 0.000 2.955 35 T HA 0.313 4.663 4.350 0.000 0.000 0.251 35 T C 1.688 176.400 174.700 0.019 0.000 1.002 35 T CA 0.573 62.695 62.100 0.037 0.000 0.970 35 T CB 0.435 69.342 68.868 0.065 0.000 1.091 35 T HN 0.177 nan 8.240 nan 0.000 0.495 36 G N 1.985 110.793 108.800 0.013 0.000 2.168 36 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 36 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 36 G C -0.244 174.652 174.900 -0.006 0.000 0.997 36 G CA 0.180 45.281 45.100 0.001 0.000 0.708 36 G HN 0.687 nan 8.290 nan 0.000 0.520 37 N N 0.064 118.761 118.700 -0.006 0.000 2.262 37 N HA 0.355 5.095 4.740 0.000 0.000 0.295 37 N C -1.295 174.182 175.510 -0.055 0.000 1.161 37 N CA -0.723 52.314 53.050 -0.022 0.000 0.767 37 N CB 1.530 40.007 38.487 -0.016 0.000 1.499 37 N HN 0.198 nan 8.380 nan 0.000 0.476 38 D N 1.767 122.127 120.400 -0.068 0.000 2.425 38 D HA 0.051 4.691 4.640 0.000 0.000 0.247 38 D C -1.508 174.713 176.300 -0.132 0.000 1.147 38 D CA -1.004 52.931 54.000 -0.108 0.000 0.879 38 D CB 1.368 42.139 40.800 -0.049 0.000 1.179 38 D HN 0.254 nan 8.370 nan 0.000 0.456 39 P HA -0.029 nan 4.420 nan 0.000 0.236 39 P C 1.474 178.676 177.300 -0.164 0.000 1.177 39 P CA 0.195 63.090 63.100 -0.342 0.000 0.773 39 P CB 0.630 31.801 31.700 -0.881 0.000 0.878 40 I N 0.435 120.983 120.570 -0.036 0.000 2.429 40 I HA -0.050 4.121 4.170 0.000 0.000 0.247 40 I C 2.135 178.247 176.117 -0.008 0.000 1.099 40 I CA 1.981 63.285 61.300 0.007 0.000 1.422 40 I CB -1.707 36.338 38.000 0.075 0.000 1.112 40 I HN 0.103 nan 8.210 nan 0.000 0.430 41 T N -2.903 111.648 114.554 -0.004 0.000 3.022 41 T HA 0.103 4.454 4.350 0.000 0.000 0.250 41 T C 1.048 175.740 174.700 -0.014 0.000 1.060 41 T CA 0.390 62.487 62.100 -0.005 0.000 1.013 41 T CB -0.146 68.725 68.868 0.004 0.000 0.982 41 T HN 0.198 nan 8.240 nan 0.000 0.508 42 N N 1.171 119.856 118.700 -0.026 0.000 2.778 42 N HA -0.179 4.561 4.740 0.000 0.000 0.249 42 N C -0.690 174.811 175.510 -0.016 0.000 1.069 42 N CA 0.995 54.031 53.050 -0.023 0.000 0.831 42 N CB -1.498 36.979 38.487 -0.016 0.000 1.142 42 N HN 0.779 nan 8.380 nan 0.000 0.573 43 E N 0.341 120.533 120.200 -0.014 0.000 2.390 43 E HA 0.219 4.569 4.350 0.000 0.000 0.261 43 E C -2.224 174.368 176.600 -0.014 0.000 1.076 43 E CA -1.575 54.819 56.400 -0.010 0.000 0.905 43 E CB 0.398 30.095 29.700 -0.005 0.000 0.984 43 E HN 0.240 nan 8.360 nan 0.000 0.427 44 P HA -0.007 nan 4.420 nan 0.000 0.266 44 P C -1.085 176.206 177.300 -0.014 0.000 1.195 44 P CA 0.132 63.225 63.100 -0.011 0.000 0.768 44 P CB 0.391 32.087 31.700 -0.007 0.000 0.838 45 L N 2.353 123.565 121.223 -0.019 0.000 2.543 45 L HA 0.503 4.844 4.340 0.000 0.000 0.265 45 L C -0.527 176.329 176.870 -0.023 0.000 0.945 45 L CA -0.326 54.499 54.840 -0.025 0.000 0.869 45 L CB 1.803 43.835 42.059 -0.044 0.000 1.294 45 L HN 0.433 nan 8.230 nan 0.000 0.405 46 S N 4.492 120.181 115.700 -0.018 0.000 2.690 46 S HA 0.521 4.992 4.470 0.000 0.000 0.291 46 S C 1.240 175.829 174.600 -0.019 0.000 1.138 46 S CA -0.918 57.273 58.200 -0.016 0.000 1.013 46 S CB 1.153 64.347 63.200 -0.010 0.000 1.053 46 S HN 0.574 nan 8.310 nan 0.000 0.539 47 I N 1.177 121.737 120.570 -0.017 0.000 2.264 47 I HA -0.134 4.037 4.170 0.000 0.000 0.248 47 I C 2.185 178.295 176.117 -0.011 0.000 1.111 47 I CA 1.563 62.853 61.300 -0.017 0.000 1.382 47 I CB -1.599 36.392 38.000 -0.014 0.000 1.060 47 I HN 0.737 nan 8.210 nan 0.000 0.418 48 E N 0.639 120.835 120.200 -0.008 0.000 2.268 48 E HA -0.165 4.185 4.350 0.000 0.000 0.195 48 E C 1.953 178.551 176.600 -0.002 0.000 0.995 48 E CA 0.625 57.023 56.400 -0.004 0.000 0.836 48 E CB -0.138 29.560 29.700 -0.003 0.000 0.763 48 E HN 0.504 nan 8.360 nan 0.000 0.491 49 E N 0.036 120.233 120.200 -0.005 0.000 2.371 49 E HA 0.031 4.381 4.350 0.000 0.000 0.194 49 E C 0.158 176.759 176.600 0.001 0.000 1.012 49 E CA -0.113 56.286 56.400 -0.002 0.000 0.860 49 E CB 0.181 29.879 29.700 -0.004 0.000 0.811 49 E HN 0.265 nan 8.360 nan 0.000 0.502 50 I N 1.870 122.438 120.570 -0.004 0.000 2.710 50 I HA -0.072 4.098 4.170 0.000 0.000 0.286 50 I C -0.062 176.064 176.117 0.015 0.000 1.181 50 I CA -0.026 61.275 61.300 0.003 0.000 1.430 50 I CB 0.763 38.758 38.000 -0.008 0.000 1.367 50 I HN -0.207 nan 8.210 nan 0.000 0.577 51 V N 6.772 126.703 119.914 0.029 0.000 2.318 51 V HA 0.168 4.288 4.120 0.000 0.000 0.271 51 V C 0.192 176.307 176.094 0.035 0.000 1.030 51 V CA -0.698 61.619 62.300 0.029 0.000 0.844 51 V CB 0.627 32.468 31.823 0.031 0.000 1.015 51 V HN 0.658 nan 8.190 nan 0.000 0.460 52 E N 4.648 124.864 120.200 0.027 0.000 2.338 52 E HA 0.387 4.737 4.350 0.000 0.000 0.272 52 E C -0.678 175.938 176.600 0.027 0.000 1.029 52 E CA -0.245 56.172 56.400 0.029 0.000 0.872 52 E CB 1.650 31.363 29.700 0.022 0.000 1.015 52 E HN 0.542 nan 8.360 nan 0.000 0.417 53 I N 2.949 123.537 120.570 0.029 0.000 2.331 53 I HA 0.087 4.257 4.170 0.000 0.000 0.292 53 I C -0.150 175.978 176.117 0.019 0.000 0.998 53 I CA -0.804 60.510 61.300 0.024 0.000 1.267 53 I CB 1.397 39.414 38.000 0.027 0.000 1.386 53 I HN 0.201 nan 8.210 nan 0.000 0.476 54 V N 8.313 128.236 119.914 0.015 0.000 2.521 54 V HA 0.121 4.241 4.120 0.000 0.000 0.286 54 V C -1.659 174.442 176.094 0.011 0.000 1.034 54 V CA -1.158 61.149 62.300 0.012 0.000 1.045 54 V CB -0.046 31.783 31.823 0.010 0.000 0.974 54 V HN 0.640 nan 8.190 nan 0.000 0.480 55 P HA 0.217 nan 4.420 nan 0.000 0.271 55 P C 0.133 177.437 177.300 0.007 0.000 1.233 55 P CA -0.188 62.917 63.100 0.010 0.000 0.789 55 P CB 0.354 32.059 31.700 0.009 0.000 0.951 56 S N 0.000 115.704 115.700 0.006 0.000 0.000 56 S HA 0.000 4.470 4.470 0.000 0.000 0.000 56 S CA 0.000 58.203 58.200 0.005 0.000 0.000 56 S CB 0.000 63.202 63.200 0.004 0.000 0.000 56 S HN 0.000 nan 8.310 nan 0.000 0.000