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 2hf1_1_B DATA FIRST_RESID 4 DATA SEQUENCE KFLEILVCPL CKGPLVFDKS KDELICKGDR LAFPIKDGIP XXLESEAREL DATA SEQUENCE APEEEVKLE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.649 176.600 0.082 0.000 0.988 4 K CA 0.000 56.325 56.287 0.064 0.000 0.838 4 K CB 0.000 32.525 32.500 0.041 0.000 1.064 5 F N 2.791 122.735 119.950 -0.011 0.000 2.390 5 F HA 0.752 5.279 4.527 0.000 0.000 0.361 5 F C -0.404 175.387 175.800 -0.016 0.000 1.124 5 F CA -0.888 57.105 58.000 -0.012 0.000 1.149 5 F CB 0.224 39.217 39.000 -0.010 0.000 1.160 5 F HN 0.426 nan 8.300 nan 0.000 0.501 6 L N 6.509 127.482 121.223 -0.417 0.000 2.470 6 L HA 0.458 4.798 4.340 0.000 0.000 0.268 6 L C -1.457 175.163 176.870 -0.417 0.000 0.964 6 L CA -0.748 53.939 54.840 -0.256 0.000 0.839 6 L CB 2.374 44.356 42.059 -0.128 0.000 1.276 6 L HN 0.584 nan 8.230 nan 0.000 0.403 7 E N 3.331 123.363 120.200 -0.280 0.000 2.308 7 E HA 0.559 4.909 4.350 0.000 0.000 0.275 7 E C -1.105 175.428 176.600 -0.113 0.000 0.890 7 E CA -0.866 55.391 56.400 -0.238 0.000 0.754 7 E CB 2.493 32.037 29.700 -0.260 0.000 1.207 7 E HN 0.384 nan 8.360 nan 0.000 0.426 8 I N 2.474 122.981 120.570 -0.106 0.000 2.648 8 I HA -0.030 4.140 4.170 0.000 0.000 0.284 8 I C -0.226 175.845 176.117 -0.077 0.000 1.153 8 I CA -0.531 60.722 61.300 -0.078 0.000 1.426 8 I CB 0.424 38.380 38.000 -0.073 0.000 1.381 8 I HN 0.483 nan 8.210 nan 0.000 0.571 9 L N 8.536 129.722 121.223 -0.063 0.000 2.449 9 L HA 0.262 4.602 4.340 0.000 0.000 0.255 9 L C -0.059 176.765 176.870 -0.077 0.000 1.167 9 L CA 0.055 54.854 54.840 -0.069 0.000 1.090 9 L CB -0.157 41.877 42.059 -0.043 0.000 1.385 9 L HN 0.372 nan 8.230 nan 0.000 0.411 10 V N -1.492 118.357 119.914 -0.108 0.000 3.040 10 V HA 0.534 4.654 4.120 0.000 0.000 0.312 10 V C 0.068 176.061 176.094 -0.169 0.000 1.115 10 V CA -1.338 60.902 62.300 -0.100 0.000 0.998 10 V CB 1.520 33.303 31.823 -0.067 0.000 1.042 10 V HN 0.374 nan 8.190 nan 0.000 0.433 11 C N 5.668 124.887 119.300 -0.134 0.000 2.633 11 C HA 0.378 4.838 4.460 0.000 0.000 0.415 11 C C -0.096 174.825 174.990 -0.115 0.000 1.393 11 C CA -0.207 58.712 59.018 -0.165 0.000 1.700 11 C CB 0.458 28.205 27.740 0.011 0.000 2.541 11 C HN 0.913 nan 8.230 nan 0.000 0.603 12 P HA -0.086 nan 4.420 nan 0.000 0.226 12 P C 1.396 178.707 177.300 0.018 0.000 1.153 12 P CA 1.360 64.430 63.100 -0.051 0.000 0.777 12 P CB 0.165 31.844 31.700 -0.035 0.000 0.794 13 L N 0.127 121.388 121.223 0.063 0.000 2.062 13 L HA -0.046 4.295 4.340 0.000 0.000 0.202 13 L C 2.889 179.784 176.870 0.041 0.000 1.079 13 L CA 1.849 56.730 54.840 0.068 0.000 0.755 13 L CB -0.935 41.187 42.059 0.105 0.000 0.913 13 L HN 0.095 nan 8.230 nan 0.000 0.445 14 C N -2.795 116.530 119.300 0.042 0.000 2.799 14 C HA 0.251 4.711 4.460 0.000 0.000 0.267 14 C C 1.177 176.174 174.990 0.011 0.000 1.257 14 C CA -0.708 58.326 59.018 0.027 0.000 1.702 14 C CB 0.068 27.829 27.740 0.034 0.000 1.934 14 C HN 0.535 nan 8.230 nan 0.000 0.594 15 K N 0.248 120.648 120.400 -0.001 0.000 3.341 15 K HA -0.125 4.195 4.320 0.000 0.000 0.305 15 K C 0.534 177.126 176.600 -0.014 0.000 1.270 15 K CA 1.097 57.374 56.287 -0.017 0.000 0.897 15 K CB -2.422 30.070 32.500 -0.013 0.000 1.264 15 K HN 0.832 nan 8.250 nan 0.000 0.468 16 G N 1.885 110.684 108.800 -0.003 0.000 2.504 16 G HA2 0.488 4.448 3.960 0.000 0.000 0.288 16 G HA3 0.488 4.448 3.960 0.000 0.000 0.288 16 G C -2.179 172.720 174.900 -0.002 0.000 1.182 16 G CA -0.924 44.179 45.100 0.004 0.000 0.894 16 G HN -0.077 nan 8.290 nan 0.000 0.521 17 P HA 0.182 nan 4.420 nan 0.000 0.271 17 P C -0.574 176.739 177.300 0.022 0.000 1.233 17 P CA -0.061 63.043 63.100 0.006 0.000 0.789 17 P CB 1.176 32.883 31.700 0.012 0.000 0.951 18 L N 0.333 121.572 121.223 0.028 0.000 2.333 18 L HA 0.510 4.851 4.340 0.000 0.000 0.269 18 L C -0.093 176.829 176.870 0.086 0.000 1.010 18 L CA -1.330 53.547 54.840 0.060 0.000 0.818 18 L CB 2.088 44.178 42.059 0.050 0.000 1.306 18 L HN 0.068 nan 8.230 nan 0.000 0.430 19 V N 1.757 121.735 119.914 0.107 0.000 2.370 19 V HA 0.254 4.374 4.120 0.000 0.000 0.283 19 V C -0.461 175.735 176.094 0.169 0.000 1.023 19 V CA -0.478 61.891 62.300 0.115 0.000 0.857 19 V CB 1.395 33.262 31.823 0.072 0.000 0.985 19 V HN 0.412 nan 8.190 nan 0.000 0.443 20 F N 4.983 124.952 119.950 0.030 0.000 2.472 20 F HA 0.389 4.916 4.527 0.000 0.000 0.364 20 F C 0.240 176.057 175.800 0.028 0.000 1.090 20 F CA -0.752 57.267 58.000 0.031 0.000 1.188 20 F CB 0.647 39.661 39.000 0.024 0.000 1.105 20 F HN 0.542 nan 8.300 nan 0.000 0.536 21 D N 6.419 126.520 120.400 -0.499 0.000 2.454 21 D HA 0.105 4.745 4.640 0.000 0.000 0.225 21 D C 0.851 176.647 176.300 -0.839 0.000 1.081 21 D CA -0.207 53.494 54.000 -0.499 0.000 0.864 21 D CB 1.133 41.807 40.800 -0.209 0.000 1.040 21 D HN 0.796 nan 8.370 nan 0.000 0.517 22 K N 1.937 121.762 120.400 -0.959 0.000 2.057 22 K HA -0.164 4.156 4.320 0.000 0.000 0.207 22 K C 1.690 178.122 176.600 -0.279 0.000 1.049 22 K CA 1.566 57.427 56.287 -0.710 0.000 0.931 22 K CB 0.158 32.442 32.500 -0.360 0.000 0.714 22 K HN 0.373 nan 8.250 nan 0.000 0.440 23 S N 0.498 116.075 115.700 -0.205 0.000 2.382 23 S HA -0.104 4.366 4.470 0.000 0.000 0.228 23 S C 1.666 176.216 174.600 -0.084 0.000 1.027 23 S CA 0.978 59.113 58.200 -0.108 0.000 0.991 23 S CB -0.098 63.050 63.200 -0.086 0.000 0.823 23 S HN 0.290 nan 8.310 nan 0.000 0.469 24 K N 0.214 120.552 120.400 -0.103 0.000 2.354 24 K HA 0.114 4.434 4.320 0.000 0.000 0.194 24 K C -0.283 176.297 176.600 -0.033 0.000 1.038 24 K CA 0.402 56.655 56.287 -0.058 0.000 1.052 24 K CB 0.111 32.580 32.500 -0.051 0.000 0.861 24 K HN 0.242 nan 8.250 nan 0.000 0.535 25 D N 2.237 122.598 120.400 -0.065 0.000 2.718 25 D HA -0.134 4.506 4.640 0.000 0.000 0.242 25 D C -1.004 175.360 176.300 0.107 0.000 1.123 25 D CA 1.068 55.097 54.000 0.049 0.000 0.690 25 D CB -0.846 40.007 40.800 0.089 0.000 1.059 25 D HN 0.385 nan 8.370 nan 0.000 0.429 26 E N -0.499 119.743 120.200 0.071 0.000 2.416 26 E HA 0.606 4.956 4.350 0.000 0.000 0.273 26 E C -0.161 176.553 176.600 0.189 0.000 0.935 26 E CA -0.979 55.499 56.400 0.130 0.000 0.784 26 E CB 1.574 31.316 29.700 0.070 0.000 1.301 26 E HN 0.033 nan 8.360 nan 0.000 0.454 27 L N 2.441 123.808 121.223 0.240 0.000 2.287 27 L HA 0.537 4.877 4.340 0.000 0.000 0.287 27 L C -0.615 176.420 176.870 0.274 0.000 1.022 27 L CA -0.589 54.402 54.840 0.252 0.000 0.814 27 L CB 0.724 42.912 42.059 0.215 0.000 1.217 27 L HN 0.349 nan 8.230 nan 0.000 0.420 28 I N 2.483 123.169 120.570 0.194 0.000 2.412 28 I HA 0.258 4.428 4.170 0.000 0.000 0.296 28 I C -0.187 176.032 176.117 0.170 0.000 0.987 28 I CA -0.473 60.931 61.300 0.172 0.000 1.180 28 I CB 2.205 40.256 38.000 0.085 0.000 1.340 28 I HN 0.579 nan 8.210 nan 0.000 0.455 29 C N 6.937 126.356 119.300 0.200 0.000 2.239 29 C HA 0.277 4.737 4.460 0.000 0.000 0.323 29 C C 1.528 176.576 174.990 0.096 0.000 1.205 29 C CA -0.628 58.485 59.018 0.158 0.000 1.584 29 C CB -0.437 27.437 27.740 0.223 0.000 2.201 29 C HN 0.909 nan 8.230 nan 0.000 0.475 30 K N 3.383 123.823 120.400 0.067 0.000 2.032 30 K HA -0.066 4.254 4.320 0.000 0.000 0.209 30 K C 2.176 178.799 176.600 0.039 0.000 1.048 30 K CA 1.846 58.160 56.287 0.044 0.000 0.927 30 K CB -0.245 32.276 32.500 0.035 0.000 0.712 30 K HN 0.927 nan 8.250 nan 0.000 0.441 31 G N 1.865 110.691 108.800 0.043 0.000 2.476 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 31 G C 0.996 175.919 174.900 0.037 0.000 1.164 31 G CA 1.389 46.511 45.100 0.036 0.000 0.768 31 G HN 0.239 nan 8.290 nan 0.000 0.560 32 D N -0.088 120.343 120.400 0.052 0.000 2.349 32 D HA 0.111 4.751 4.640 0.000 0.000 0.215 32 D C 0.878 177.194 176.300 0.025 0.000 1.016 32 D CA -0.043 53.985 54.000 0.046 0.000 0.870 32 D CB 0.169 41.014 40.800 0.075 0.000 0.917 32 D HN 0.052 nan 8.370 nan 0.000 0.524 33 R N -0.415 120.100 120.500 0.026 0.000 3.525 33 R HA -0.153 4.187 4.340 0.000 0.000 0.276 33 R C -0.765 175.521 176.300 -0.023 0.000 1.116 33 R CA 0.339 56.442 56.100 0.005 0.000 0.745 33 R CB -2.329 27.968 30.300 -0.004 0.000 1.185 33 R HN 0.247 nan 8.270 nan 0.000 0.454 34 L N -0.775 120.435 121.223 -0.022 0.000 2.334 34 L HA 0.828 5.168 4.340 0.000 0.000 0.273 34 L C 0.237 177.024 176.870 -0.139 0.000 1.013 34 L CA -0.976 53.780 54.840 -0.140 0.000 0.816 34 L CB 2.124 44.047 42.059 -0.227 0.000 1.278 34 L HN 0.167 nan 8.230 nan 0.000 0.431 35 A N 2.584 125.255 122.820 -0.247 0.000 2.311 35 A HA 0.740 5.060 4.320 0.000 0.000 0.306 35 A C -1.098 176.342 177.584 -0.240 0.000 1.189 35 A CA -0.349 51.615 52.037 -0.121 0.000 0.791 35 A CB 0.323 19.289 19.000 -0.057 0.000 1.172 35 A HN 0.450 nan 8.150 nan 0.000 0.481 36 F N 4.069 124.039 119.950 0.034 0.000 2.394 36 F HA 0.475 5.002 4.527 0.000 0.000 0.340 36 F C -1.608 174.219 175.800 0.045 0.000 1.105 36 F CA -2.010 56.013 58.000 0.039 0.000 1.124 36 F CB 1.250 40.277 39.000 0.046 0.000 1.145 36 F HN 0.374 nan 8.300 nan 0.000 0.505 37 P HA 0.324 nan 4.420 nan 0.000 0.279 37 P C -0.718 176.664 177.300 0.136 0.000 1.252 37 P CA -0.177 62.996 63.100 0.122 0.000 0.811 37 P CB 1.710 33.454 31.700 0.073 0.000 1.035 38 I N 2.048 122.682 120.570 0.107 0.000 2.420 38 I HA 0.253 4.423 4.170 0.000 0.000 0.282 38 I C 0.303 176.453 176.117 0.054 0.000 1.019 38 I CA -0.765 60.590 61.300 0.091 0.000 1.130 38 I CB 1.388 39.457 38.000 0.116 0.000 1.262 38 I HN 0.000 nan 8.210 nan 0.000 0.454 39 K N 5.441 125.858 120.400 0.029 0.000 2.281 39 K HA 0.233 4.553 4.320 0.000 0.000 0.272 39 K C -0.456 176.131 176.600 -0.021 0.000 1.048 39 K CA -0.503 55.788 56.287 0.006 0.000 0.898 39 K CB 0.869 33.370 32.500 0.001 0.000 1.128 39 K HN 0.489 nan 8.250 nan 0.000 0.460 40 D N 2.188 122.580 120.400 -0.014 0.000 2.689 40 D HA -0.181 4.459 4.640 0.000 0.000 0.237 40 D C 0.880 177.154 176.300 -0.042 0.000 1.148 40 D CA 1.736 55.718 54.000 -0.028 0.000 0.656 40 D CB -1.193 39.581 40.800 -0.044 0.000 1.050 40 D HN 0.984 nan 8.370 nan 0.000 0.426 41 G N -1.011 107.777 108.800 -0.020 0.000 2.184 41 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 41 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 41 G C 0.387 175.260 174.900 -0.045 0.000 0.975 41 G CA 0.312 45.396 45.100 -0.027 0.000 0.642 41 G HN 0.565 nan 8.290 nan 0.000 0.536 42 I N 1.907 122.440 120.570 -0.061 0.000 2.328 42 I HA 0.302 4.472 4.170 0.000 0.000 0.287 42 I C -1.829 174.293 176.117 0.009 0.000 1.012 42 I CA -2.361 58.889 61.300 -0.084 0.000 1.195 42 I CB 1.755 39.610 38.000 -0.243 0.000 1.350 42 I HN -0.125 nan 8.210 nan 0.000 0.464 47 E N 0.908 121.284 120.200 0.294 0.000 2.160 47 E HA -0.210 4.140 4.350 0.000 0.000 0.195 47 E C 1.623 178.283 176.600 0.101 0.000 0.991 47 E CA 1.892 58.446 56.400 0.256 0.000 0.810 47 E CB 0.326 30.122 29.700 0.160 0.000 0.742 47 E HN 0.699 nan 8.360 nan 0.000 0.466 48 S N -0.059 115.695 115.700 0.089 0.000 2.474 48 S HA -0.078 4.392 4.470 0.000 0.000 0.235 48 S C 1.524 176.139 174.600 0.026 0.000 0.997 48 S CA 0.663 58.888 58.200 0.043 0.000 0.949 48 S CB 0.052 63.279 63.200 0.044 0.000 0.766 48 S HN 0.233 nan 8.310 nan 0.000 0.517 49 E N 1.362 121.595 120.200 0.055 0.000 2.400 49 E HA 0.354 4.704 4.350 0.000 0.000 0.195 49 E C 0.901 177.465 176.600 -0.060 0.000 1.012 49 E CA 0.402 56.824 56.400 0.037 0.000 0.875 49 E CB 0.110 29.880 29.700 0.116 0.000 0.859 49 E HN 0.681 nan 8.360 nan 0.000 0.498 50 A N 2.308 125.001 122.820 -0.211 0.000 2.386 50 A HA 0.339 4.659 4.320 0.000 0.000 0.248 50 A C 0.516 177.933 177.584 -0.277 0.000 1.082 50 A CA -0.289 51.457 52.037 -0.486 0.000 0.789 50 A CB 0.269 18.628 19.000 -1.069 0.000 1.025 50 A HN 0.155 nan 8.150 nan 0.000 0.490 51 R N 0.755 121.103 120.500 -0.253 0.000 2.832 51 R HA 0.635 4.975 4.340 0.000 0.000 0.271 51 R C -1.359 174.854 176.300 -0.146 0.000 0.996 51 R CA -0.740 55.271 56.100 -0.149 0.000 0.977 51 R CB 1.032 31.273 30.300 -0.099 0.000 1.168 51 R HN 0.559 nan 8.270 nan 0.000 0.482 52 E N 2.103 122.245 120.200 -0.097 0.000 2.283 52 E HA 0.236 4.586 4.350 0.000 0.000 0.278 52 E C -0.554 176.011 176.600 -0.058 0.000 1.027 52 E CA -0.487 55.867 56.400 -0.076 0.000 0.843 52 E CB 1.044 30.712 29.700 -0.053 0.000 1.062 52 E HN 0.349 nan 8.360 nan 0.000 0.401 53 L N 2.249 123.443 121.223 -0.049 0.000 2.349 53 L HA 0.385 4.725 4.340 0.000 0.000 0.275 53 L C 0.548 177.402 176.870 -0.026 0.000 1.115 53 L CA -0.842 53.977 54.840 -0.035 0.000 0.820 53 L CB 0.780 42.824 42.059 -0.026 0.000 1.135 53 L HN 0.607 nan 8.230 nan 0.000 0.445 54 A N 5.611 128.417 122.820 -0.023 0.000 2.386 54 A HA 0.306 4.626 4.320 0.000 0.000 0.248 54 A C -1.226 176.349 177.584 -0.015 0.000 1.082 54 A CA -1.107 50.919 52.037 -0.018 0.000 0.789 54 A CB -0.151 18.838 19.000 -0.017 0.000 1.025 54 A HN 0.683 nan 8.150 nan 0.000 0.490 55 P HA -0.199 nan 4.420 nan 0.000 0.221 55 P C 0.871 178.166 177.300 -0.009 0.000 1.145 55 P CA 1.591 64.685 63.100 -0.009 0.000 0.795 55 P CB 0.232 31.927 31.700 -0.008 0.000 0.775 56 E N 0.225 120.419 120.200 -0.010 0.000 2.216 56 E HA -0.115 4.235 4.350 0.000 0.000 0.192 56 E C 1.855 178.448 176.600 -0.012 0.000 0.988 56 E CA 0.509 56.903 56.400 -0.010 0.000 0.834 56 E CB -0.026 29.667 29.700 -0.011 0.000 0.772 56 E HN 0.308 nan 8.360 nan 0.000 0.479 57 E N 0.348 120.540 120.200 -0.014 0.000 2.158 57 E HA -0.131 4.220 4.350 0.000 0.000 0.191 57 E C 1.792 178.385 176.600 -0.012 0.000 0.982 57 E CA 0.594 56.985 56.400 -0.015 0.000 0.823 57 E CB 0.092 29.781 29.700 -0.019 0.000 0.766 57 E HN 0.332 nan 8.360 nan 0.000 0.468 58 E N 0.802 120.997 120.200 -0.009 0.000 2.085 58 E HA -0.185 4.165 4.350 0.000 0.000 0.194 58 E C 2.246 178.844 176.600 -0.003 0.000 0.994 58 E CA 1.120 57.517 56.400 -0.005 0.000 0.801 58 E CB -0.136 29.562 29.700 -0.003 0.000 0.743 58 E HN 0.036 nan 8.360 nan 0.000 0.453 59 V N 2.577 122.488 119.914 -0.005 0.000 2.250 59 V HA -0.361 3.759 4.120 0.000 0.000 0.253 59 V C 2.475 178.566 176.094 -0.004 0.000 1.065 59 V CA 2.516 64.813 62.300 -0.004 0.000 1.039 59 V CB -0.685 31.135 31.823 -0.005 0.000 0.647 59 V HN 0.399 nan 8.190 nan 0.000 0.446 60 K N 0.095 120.491 120.400 -0.007 0.000 2.442 60 K HA -0.116 4.204 4.320 0.000 0.000 0.198 60 K C 1.700 178.296 176.600 -0.006 0.000 1.044 60 K CA 1.585 57.867 56.287 -0.008 0.000 0.948 60 K CB -0.333 32.158 32.500 -0.014 0.000 0.762 60 K HN 0.474 nan 8.250 nan 0.000 0.472 61 L N 0.914 122.136 121.223 -0.002 0.000 2.558 61 L HA 0.132 4.472 4.340 0.000 0.000 0.225 61 L C 0.902 177.775 176.870 0.006 0.000 1.128 61 L CA -0.016 54.826 54.840 0.003 0.000 0.868 61 L CB -0.078 41.986 42.059 0.008 0.000 1.006 61 L HN 0.262 nan 8.230 nan 0.000 0.454 62 E N 0.000 120.202 120.200 0.003 0.000 0.000 62 E HA 0.000 4.350 4.350 0.000 0.000 0.000 62 E CA 0.000 56.403 56.400 0.004 0.000 0.000 62 E CB 0.000 29.701 29.700 0.002 0.000 0.000 62 E HN 0.000 nan 8.360 nan 0.000 0.000