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 3pf6_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSQFQEVRP VAQALYPTHP STKDALEEAR LLFPGGTHHD FXRALXGYHN DATA SEQUENCE TLVKVXEEQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.937 174.900 0.062 0.000 0.946 0 G CA 0.000 45.131 45.100 0.052 0.000 0.502 3 Q N 1.220 120.861 119.800 -0.265 0.000 2.436 3 Q HA 0.159 4.498 4.340 -0.001 0.000 0.209 3 Q C -0.527 175.177 176.000 -0.493 0.000 0.965 3 Q CA 0.646 56.208 55.803 -0.401 0.000 0.910 3 Q CB -0.564 27.849 28.738 -0.542 0.000 0.980 3 Q HN 0.607 nan 8.270 nan 0.000 0.491 4 F N 2.173 122.130 119.950 0.010 0.000 2.385 4 F HA 0.436 4.963 4.527 -0.001 0.000 0.360 4 F C 0.462 176.269 175.800 0.012 0.000 1.122 4 F CA -0.913 57.092 58.000 0.008 0.000 1.090 4 F CB 1.267 40.268 39.000 0.002 0.000 1.150 4 F HN -0.095 nan 8.300 nan 0.000 0.472 5 Q N 0.639 120.547 119.800 0.181 0.000 2.241 5 Q HA 0.323 4.662 4.340 -0.001 0.000 0.262 5 Q C -0.582 175.485 176.000 0.112 0.000 1.014 5 Q CA -1.330 54.541 55.803 0.114 0.000 0.885 5 Q CB 1.703 30.488 28.738 0.077 0.000 1.311 5 Q HN 0.457 nan 8.270 nan 0.000 0.461 6 E N 0.567 120.811 120.200 0.073 0.000 2.417 6 E HA 0.070 4.420 4.350 -0.001 0.000 0.261 6 E C -1.418 175.218 176.600 0.061 0.000 1.000 6 E CA 0.121 56.554 56.400 0.055 0.000 0.919 6 E CB 0.547 30.265 29.700 0.030 0.000 0.955 6 E HN 0.229 nan 8.360 nan 0.000 0.455 7 V N 6.607 126.561 119.914 0.067 0.000 2.370 7 V HA 0.332 4.452 4.120 -0.001 0.000 0.279 7 V C 0.577 176.701 176.094 0.050 0.000 1.029 7 V CA -0.643 61.702 62.300 0.075 0.000 0.870 7 V CB 1.167 33.057 31.823 0.113 0.000 0.984 7 V HN 0.660 nan 8.190 nan 0.000 0.451 8 R N 5.740 126.265 120.500 0.042 0.000 2.694 8 R HA 0.203 4.542 4.340 -0.001 0.000 0.268 8 R C -1.977 174.339 176.300 0.026 0.000 1.061 8 R CA -1.261 54.854 56.100 0.025 0.000 1.133 8 R CB 0.453 30.768 30.300 0.025 0.000 1.020 8 R HN 0.491 nan 8.270 nan 0.000 0.475 9 P HA 0.022 nan 4.420 nan 0.000 0.225 9 P C -0.683 176.624 177.300 0.012 0.000 1.768 9 P CA 0.201 63.303 63.100 0.004 0.000 0.943 9 P CB -0.106 31.582 31.700 -0.021 0.000 1.936 10 V N -2.929 117.000 119.914 0.025 0.000 3.130 10 V HA 0.881 5.001 4.120 -0.001 0.000 0.310 10 V C -0.173 175.945 176.094 0.040 0.000 1.158 10 V CA -1.831 60.486 62.300 0.027 0.000 1.029 10 V CB 1.479 33.317 31.823 0.025 0.000 1.057 10 V HN 0.168 nan 8.190 nan 0.000 0.436 11 A N 1.864 124.707 122.820 0.038 0.000 2.540 11 A HA 0.488 4.808 4.320 -0.001 0.000 0.239 11 A C 0.115 177.740 177.584 0.068 0.000 1.061 11 A CA 0.053 52.119 52.037 0.048 0.000 0.758 11 A CB -0.097 18.925 19.000 0.035 0.000 0.991 11 A HN 0.829 nan 8.150 nan 0.000 0.502 12 Q N 0.991 120.854 119.800 0.106 0.000 2.348 12 Q HA 0.497 4.836 4.340 -0.001 0.000 0.265 12 Q C 0.088 176.198 176.000 0.182 0.000 0.998 12 Q CA -0.187 55.720 55.803 0.173 0.000 0.831 12 Q CB 1.588 30.473 28.738 0.244 0.000 1.251 12 Q HN 0.859 nan 8.270 nan 0.000 0.456 13 A N 2.228 125.099 122.820 0.085 0.000 2.466 13 A HA 0.318 4.638 4.320 -0.001 0.000 0.238 13 A C 0.471 177.965 177.584 -0.149 0.000 1.074 13 A CA -0.057 51.975 52.037 -0.008 0.000 0.774 13 A CB 0.171 19.156 19.000 -0.025 0.000 1.015 13 A HN 0.738 nan 8.150 nan 0.000 0.498 14 L N -1.329 119.769 121.223 -0.209 0.000 4.950 14 L HA -0.198 4.142 4.340 -0.001 0.000 0.413 14 L C -0.739 175.795 176.870 -0.560 0.000 1.020 14 L CA 1.394 56.004 54.840 -0.384 0.000 1.239 14 L CB -2.912 38.872 42.059 -0.458 0.000 2.004 14 L HN 0.727 nan 8.230 nan 0.000 0.658 15 Y N -0.753 119.544 120.300 -0.004 0.000 2.536 15 Y HA 0.758 5.307 4.550 -0.001 0.000 0.347 15 Y C -1.685 174.195 175.900 -0.034 0.000 1.000 15 Y CA -2.546 55.552 58.100 -0.005 0.000 1.051 15 Y CB 0.707 39.168 38.460 0.002 0.000 1.259 15 Y HN -0.195 nan 8.280 nan 0.000 0.468 16 P HA 0.252 nan 4.420 nan 0.000 0.274 16 P C -0.718 176.484 177.300 -0.164 0.000 1.256 16 P CA -0.333 62.719 63.100 -0.079 0.000 0.795 16 P CB 1.289 32.905 31.700 -0.140 0.000 1.038 17 T N -0.211 114.150 114.554 -0.321 0.000 2.952 17 T HA 0.374 4.723 4.350 -0.001 0.000 0.305 17 T C -0.964 173.503 174.700 -0.389 0.000 1.064 17 T CA -0.491 61.459 62.100 -0.249 0.000 1.008 17 T CB 0.412 69.233 68.868 -0.080 0.000 1.078 17 T HN 0.322 nan 8.240 nan 0.000 0.459 18 H N 3.206 122.302 119.070 0.044 0.000 2.676 18 H HA 0.352 4.908 4.556 -0.000 0.000 0.352 18 H C -1.782 173.568 175.328 0.037 0.000 1.193 18 H CA -1.923 54.150 56.048 0.042 0.000 1.243 18 H CB 1.779 31.570 29.762 0.047 0.000 1.751 18 H HN 0.358 nan 8.280 nan 0.000 0.567 19 P HA -0.060 nan 4.420 nan 0.000 0.221 19 P C 0.090 177.445 177.300 0.092 0.000 1.150 19 P CA 1.101 64.262 63.100 0.101 0.000 0.800 19 P CB 0.640 32.392 31.700 0.086 0.000 0.787 20 S N -3.298 112.469 115.700 0.112 0.000 2.567 20 S HA 0.259 4.729 4.470 -0.001 0.000 0.270 20 S C 0.983 175.640 174.600 0.095 0.000 1.152 20 S CA -0.019 58.234 58.200 0.087 0.000 0.835 20 S CB 0.215 63.453 63.200 0.063 0.000 1.115 20 S HN 0.048 nan 8.310 nan 0.000 0.459 21 T N 0.965 115.572 114.554 0.088 0.000 2.881 21 T HA -0.088 4.261 4.350 -0.001 0.000 0.270 21 T C 1.684 176.420 174.700 0.060 0.000 1.068 21 T CA 1.582 63.736 62.100 0.090 0.000 1.131 21 T CB -0.486 68.448 68.868 0.110 0.000 0.871 21 T HN 0.669 nan 8.240 nan 0.000 0.479 22 K N 1.458 121.887 120.400 0.048 0.000 2.020 22 K HA -0.228 4.092 4.320 -0.001 0.000 0.212 22 K C 1.806 178.417 176.600 0.017 0.000 1.050 22 K CA 2.313 58.621 56.287 0.036 0.000 0.929 22 K CB -0.428 32.091 32.500 0.032 0.000 0.714 22 K HN 0.359 nan 8.250 nan 0.000 0.443 23 D N 0.083 120.488 120.400 0.008 0.000 2.117 23 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 23 D C 1.779 177.958 176.300 -0.202 0.000 0.987 23 D CA 1.426 55.396 54.000 -0.051 0.000 0.829 23 D CB -0.129 40.677 40.800 0.010 0.000 0.961 23 D HN 0.400 nan 8.370 nan 0.000 0.460 24 A N 0.339 123.076 122.820 -0.138 0.000 1.933 24 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 24 A C 2.161 179.710 177.584 -0.058 0.000 1.175 24 A CA 0.988 52.919 52.037 -0.175 0.000 0.628 24 A CB -0.762 18.288 19.000 0.083 0.000 0.814 24 A HN 0.203 nan 8.150 nan 0.000 0.444 25 L N -0.893 120.350 121.223 0.033 0.000 2.027 25 L HA -0.207 4.133 4.340 -0.001 0.000 0.206 25 L C 2.611 179.570 176.870 0.147 0.000 1.074 25 L CA 1.697 56.639 54.840 0.170 0.000 0.745 25 L CB -0.646 41.522 42.059 0.182 0.000 0.898 25 L HN 0.457 nan 8.230 nan 0.000 0.433 26 E N -0.227 119.985 120.200 0.022 0.000 2.058 26 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 26 E C 2.167 178.739 176.600 -0.046 0.000 0.997 26 E CA 1.236 57.620 56.400 -0.027 0.000 0.801 26 E CB 0.007 29.682 29.700 -0.041 0.000 0.746 26 E HN 0.400 nan 8.360 nan 0.000 0.450 27 E N 0.221 120.359 120.200 -0.102 0.000 2.107 27 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 27 E C 2.044 178.669 176.600 0.043 0.000 0.982 27 E CA 0.871 57.221 56.400 -0.084 0.000 0.809 27 E CB -0.185 29.358 29.700 -0.261 0.000 0.756 27 E HN 0.239 nan 8.360 nan 0.000 0.459 28 A N 1.505 124.397 122.820 0.120 0.000 1.933 28 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 28 A C 2.207 179.993 177.584 0.338 0.000 1.175 28 A CA 1.690 53.905 52.037 0.296 0.000 0.628 28 A CB -0.333 18.873 19.000 0.344 0.000 0.814 28 A HN 0.030 nan 8.150 nan 0.000 0.444 29 R N 0.016 120.567 120.500 0.086 0.000 2.148 29 R HA 0.088 4.427 4.340 -0.001 0.000 0.227 29 R C 1.745 177.977 176.300 -0.114 0.000 1.103 29 R CA 1.121 57.041 56.100 -0.301 0.000 0.983 29 R CB -0.805 29.145 30.300 -0.584 0.000 0.874 29 R HN 0.542 nan 8.270 nan 0.000 0.451 30 L N -0.282 120.914 121.223 -0.046 0.000 2.141 30 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 30 L C 1.940 178.777 176.870 -0.054 0.000 1.094 30 L CA 0.961 55.774 54.840 -0.045 0.000 0.763 30 L CB -0.289 41.754 42.059 -0.027 0.000 0.908 30 L HN 0.192 nan 8.230 nan 0.000 0.437 31 L N -1.803 119.417 121.223 -0.006 0.000 2.270 31 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 31 L C 0.198 176.732 176.870 -0.561 0.000 1.104 31 L CA 0.680 55.429 54.840 -0.152 0.000 0.804 31 L CB 0.139 42.239 42.059 0.068 0.000 0.937 31 L HN 0.090 nan 8.230 nan 0.000 0.450 32 F N -0.096 119.881 119.950 0.045 0.000 2.531 32 F HA 0.299 4.825 4.527 -0.000 0.000 0.333 32 F C -1.679 174.108 175.800 -0.021 0.000 1.292 32 F CA -1.526 56.508 58.000 0.056 0.000 1.184 32 F CB 0.596 39.687 39.000 0.152 0.000 1.426 32 F HN -0.148 nan 8.300 nan 0.000 0.559 33 P HA 0.056 nan 4.420 nan 0.000 0.230 33 P C 1.543 178.837 177.300 -0.010 0.000 1.168 33 P CA 0.779 63.849 63.100 -0.049 0.000 0.793 33 P CB 0.509 32.169 31.700 -0.066 0.000 0.851 34 G N 0.148 108.965 108.800 0.028 0.000 2.551 34 G HA2 0.099 4.059 3.960 -0.001 0.000 0.216 34 G HA3 0.099 4.059 3.960 -0.001 0.000 0.216 34 G C 0.964 175.907 174.900 0.071 0.000 1.137 34 G CA 0.388 45.512 45.100 0.040 0.000 0.798 34 G HN 0.423 nan 8.290 nan 0.000 0.536 35 G N 0.170 109.040 108.800 0.116 0.000 2.651 35 G HA2 0.396 4.356 3.960 -0.001 0.000 0.260 35 G HA3 0.396 4.356 3.960 -0.001 0.000 0.260 35 G C 0.527 175.498 174.900 0.117 0.000 1.216 35 G CA 0.430 45.610 45.100 0.132 0.000 0.913 35 G HN 0.427 nan 8.290 nan 0.000 0.535 36 T N -2.974 111.658 114.554 0.131 0.000 2.898 36 T HA 0.083 4.433 4.350 -0.001 0.000 0.301 36 T C 1.218 176.039 174.700 0.202 0.000 1.049 36 T CA 0.209 62.400 62.100 0.151 0.000 1.095 36 T CB 1.088 70.048 68.868 0.153 0.000 0.976 36 T HN 0.643 nan 8.240 nan 0.000 0.539 37 H N 0.391 119.531 119.070 0.116 0.000 2.352 37 H HA -0.167 4.388 4.556 -0.000 0.000 0.299 37 H C 2.065 177.508 175.328 0.192 0.000 1.097 37 H CA 2.550 58.683 56.048 0.141 0.000 1.311 37 H CB -0.426 29.387 29.762 0.085 0.000 1.377 37 H HN 0.976 nan 8.280 nan 0.000 0.504 38 H N -0.170 118.985 119.070 0.141 0.000 2.319 38 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 38 H C 1.695 177.027 175.328 0.007 0.000 1.092 38 H CA 2.205 58.290 56.048 0.062 0.000 1.302 38 H CB -0.170 29.637 29.762 0.075 0.000 1.373 38 H HN 0.425 nan 8.280 nan 0.000 0.497 39 D N -0.098 120.372 120.400 0.118 0.000 2.144 39 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 39 D C 0.838 177.114 176.300 -0.041 0.000 0.978 39 D CA 0.506 54.529 54.000 0.037 0.000 0.833 39 D CB -0.597 40.266 40.800 0.105 0.000 0.961 39 D HN 0.245 nan 8.370 nan 0.000 0.470 43 A N 2.331 124.984 122.820 -0.278 0.000 1.855 43 A HA 0.124 4.443 4.320 -0.001 0.000 0.215 43 A C 1.074 178.488 177.584 -0.284 0.000 1.191 43 A CA 0.736 52.608 52.037 -0.274 0.000 0.613 43 A CB -0.352 18.456 19.000 -0.320 0.000 0.829 43 A HN 0.129 nan 8.150 nan 0.000 0.442 47 Y N 1.255 121.486 120.300 -0.116 0.000 2.163 47 Y HA 0.006 4.555 4.550 -0.001 0.000 0.288 47 Y C 2.549 178.413 175.900 -0.059 0.000 1.136 47 Y CA 2.558 60.592 58.100 -0.110 0.000 1.147 47 Y CB -0.283 38.089 38.460 -0.147 0.000 0.987 47 Y HN 0.437 nan 8.280 nan 0.000 0.509 48 H N -0.079 118.997 119.070 0.010 0.000 2.289 48 H HA -0.214 4.342 4.556 0.000 0.000 0.296 48 H C 2.035 177.300 175.328 -0.104 0.000 1.091 48 H CA 2.462 58.495 56.048 -0.025 0.000 1.274 48 H CB -0.297 29.453 29.762 -0.019 0.000 1.364 48 H HN 0.250 nan 8.280 nan 0.000 0.490 49 N N -0.505 118.246 118.700 0.085 0.000 2.120 49 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 49 N C 1.912 177.344 175.510 -0.130 0.000 1.024 49 N CA 1.747 54.803 53.050 0.011 0.000 0.852 49 N CB -0.680 37.817 38.487 0.017 0.000 1.003 49 N HN 0.450 nan 8.380 nan 0.000 0.424 50 T N 1.476 115.908 114.554 -0.205 0.000 2.708 50 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 50 T C 1.932 176.446 174.700 -0.309 0.000 1.037 50 T CA 0.696 62.636 62.100 -0.267 0.000 1.146 50 T CB -0.358 68.298 68.868 -0.354 0.000 0.865 50 T HN 0.087 nan 8.240 nan 0.000 0.435 51 L N 1.284 122.255 121.223 -0.419 0.000 2.056 51 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 51 L C 2.425 179.153 176.870 -0.237 0.000 1.078 51 L CA 1.337 55.971 54.840 -0.342 0.000 0.749 51 L CB -0.737 41.116 42.059 -0.344 0.000 0.901 51 L HN 0.064 nan 8.230 nan 0.000 0.433 52 V N 0.050 119.805 119.914 -0.266 0.000 2.287 52 V HA -0.350 3.770 4.120 -0.001 0.000 0.248 52 V C 2.667 178.683 176.094 -0.131 0.000 1.053 52 V CA 2.251 64.430 62.300 -0.202 0.000 1.027 52 V CB -0.726 30.969 31.823 -0.214 0.000 0.646 52 V HN 0.538 nan 8.190 nan 0.000 0.447 53 K N -0.166 120.159 120.400 -0.125 0.000 2.057 53 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 53 K C 1.050 177.597 176.600 -0.087 0.000 1.049 53 K CA 0.821 57.054 56.287 -0.091 0.000 0.931 53 K CB -0.113 32.336 32.500 -0.086 0.000 0.714 53 K HN 0.318 nan 8.250 nan 0.000 0.440 57 E N 1.416 121.594 120.200 -0.037 0.000 2.371 57 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 57 E C 0.996 177.580 176.600 -0.026 0.000 1.012 57 E CA 0.313 56.694 56.400 -0.031 0.000 0.860 57 E CB 0.396 30.075 29.700 -0.035 0.000 0.811 57 E HN 0.149 nan 8.360 nan 0.000 0.502 58 Q N 0.000 119.784 119.800 -0.027 0.000 0.000 58 Q HA 0.000 4.340 4.340 -0.001 0.000 0.000 58 Q CA 0.000 55.790 55.803 -0.022 0.000 0.000 58 Q CB 0.000 28.724 28.738 -0.023 0.000 0.000 58 Q HN 0.000 nan 8.270 nan 0.000 0.000