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 1u86_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTGIKPFQC TWPDCDRSFS RSDHLALHRK RHMLV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 S N 2.629 118.317 115.700 -0.020 0.000 2.701 2 S HA 0.127 4.585 4.470 -0.021 0.000 0.317 2 S C -0.024 174.560 174.600 -0.026 0.000 1.149 2 S CA 0.288 58.476 58.200 -0.020 0.000 1.052 2 S CB -0.129 63.063 63.200 -0.015 0.000 1.257 2 S HN -0.033 8.267 8.310 -0.017 0.000 0.532 3 T N 3.297 117.830 114.554 -0.036 0.000 3.313 3 T HA 0.282 4.607 4.350 -0.041 0.000 0.263 3 T C 0.047 174.716 174.700 -0.053 0.000 0.983 3 T CA -0.284 61.789 62.100 -0.046 0.000 0.963 3 T CB 0.283 69.118 68.868 -0.056 0.000 1.141 3 T HN 0.157 8.375 8.240 -0.037 0.000 0.526 4 G N 1.756 110.534 108.800 -0.037 0.000 2.796 4 G HA2 0.102 4.033 3.960 -0.048 0.000 0.210 4 G HA3 0.102 4.050 3.960 -0.021 0.000 0.210 4 G C -0.765 174.127 174.900 -0.013 0.000 1.146 4 G CA -0.446 44.636 45.100 -0.030 0.000 0.779 4 G HN 0.006 8.211 8.290 -0.028 0.068 0.535 5 I N 1.227 121.790 120.570 -0.013 0.000 2.270 5 I HA -0.093 4.083 4.170 0.010 0.000 0.300 5 I C -0.735 175.377 176.117 -0.009 0.000 1.186 5 I CA 0.408 61.707 61.300 -0.003 0.000 1.431 5 I CB -1.638 36.359 38.000 -0.004 0.000 1.485 5 I HN -0.262 7.897 8.210 -0.020 0.039 0.650 6 K N 5.984 126.387 120.400 0.006 0.000 2.259 6 K HA 0.409 4.702 4.320 -0.044 0.000 0.249 6 K C -1.537 175.098 176.600 0.058 0.000 0.942 6 K CA -3.292 52.994 56.287 -0.003 0.000 0.816 6 K CB 0.222 32.720 32.500 -0.004 0.000 1.155 6 K HN -0.647 7.585 8.250 0.023 0.031 0.428 7 P HA 0.009 4.519 4.420 0.150 0.000 0.222 7 P C 0.274 177.838 177.300 0.440 0.000 1.153 7 P CA 1.292 64.502 63.100 0.183 0.000 0.798 7 P CB 0.455 32.237 31.700 0.138 0.000 0.796 8 F N -0.265 119.742 119.950 0.095 0.000 2.871 8 F HA 0.263 4.848 4.527 0.097 0.000 0.317 8 F C -1.312 174.601 175.800 0.187 0.000 1.193 8 F CA -4.163 53.914 58.000 0.128 0.000 1.311 8 F CB -2.385 36.704 39.000 0.150 0.000 1.380 8 F HN -0.558 7.849 8.300 0.222 0.026 0.557 9 Q N 1.819 121.809 119.800 0.316 0.000 2.296 9 Q HA -0.012 4.561 4.340 0.256 -0.079 0.262 9 Q C -1.074 175.085 176.000 0.266 0.000 0.981 9 Q CA -0.305 55.648 55.803 0.250 0.000 0.905 9 Q CB 0.427 29.263 28.738 0.164 0.000 1.186 9 Q HN -0.507 7.837 8.270 0.283 0.096 0.399 10 C N 7.670 127.167 119.300 0.328 0.000 2.648 10 C HA 0.021 4.691 4.460 0.350 0.000 0.415 10 C C 0.134 175.311 174.990 0.312 0.000 1.366 10 C CA 0.558 59.801 59.018 0.375 0.000 1.756 10 C CB 0.498 28.561 27.740 0.537 0.000 2.549 10 C HN 0.359 8.673 8.230 0.339 0.120 0.597 11 T N 6.192 120.921 114.554 0.291 0.000 3.312 11 T HA 0.114 4.549 4.350 0.143 0.000 0.251 11 T C -0.451 174.342 174.700 0.156 0.000 1.012 11 T CA 0.109 62.319 62.100 0.182 0.000 0.925 11 T CB -0.822 68.114 68.868 0.113 0.000 1.049 11 T HN 0.090 8.518 8.240 0.312 0.000 0.583 12 W N 3.944 125.229 121.300 -0.024 0.000 2.331 12 W HA 0.319 4.889 4.660 -0.150 0.000 0.306 12 W C -1.412 175.089 176.519 -0.030 0.000 1.162 12 W CA -1.738 55.532 57.345 -0.126 0.000 1.232 12 W CB 1.229 30.455 29.460 -0.390 0.000 1.235 12 W HN -0.471 7.869 8.180 0.439 0.104 0.479 13 P HA -0.201 4.227 4.420 0.013 0.000 0.215 13 P C -0.289 177.053 177.300 0.070 0.000 1.157 13 P CA 1.983 65.077 63.100 -0.009 0.000 0.863 13 P CB 0.015 31.657 31.700 -0.097 0.000 0.787 14 D N -1.930 118.534 120.400 0.105 0.000 2.317 14 D HA -0.153 4.542 4.640 0.092 0.000 0.211 14 D C 0.408 176.824 176.300 0.192 0.000 0.966 14 D CA 1.403 55.485 54.000 0.137 0.000 0.876 14 D CB 0.125 41.010 40.800 0.140 0.000 0.927 14 D HN 0.330 8.743 8.370 0.071 0.000 0.519 15 C N -1.263 118.207 119.300 0.284 0.000 2.602 15 C HA 0.110 4.720 4.460 0.250 0.000 0.282 15 C C -0.469 174.663 174.990 0.236 0.000 1.313 15 C CA -0.137 59.063 59.018 0.304 0.000 1.699 15 C CB 0.487 28.503 27.740 0.460 0.000 2.124 15 C HN -0.319 7.961 8.230 0.334 0.151 0.509 16 D N -0.921 119.623 120.400 0.239 0.000 2.718 16 D HA -0.347 4.390 4.640 0.162 0.000 0.242 16 D C -1.655 174.729 176.300 0.140 0.000 1.123 16 D CA 0.969 55.067 54.000 0.162 0.000 0.690 16 D CB -1.078 39.784 40.800 0.103 0.000 1.059 16 D HN 0.243 8.675 8.370 0.289 0.112 0.429 17 R N -0.821 119.799 120.500 0.200 0.000 2.643 17 R HA 0.239 4.566 4.340 -0.021 0.000 0.272 17 R C -1.239 175.091 176.300 0.051 0.000 0.995 17 R CA -1.288 54.856 56.100 0.073 0.000 1.032 17 R CB 2.615 32.979 30.300 0.106 0.000 1.126 17 R HN -0.710 7.744 8.270 0.308 0.000 0.505 18 S N -0.431 115.175 115.700 -0.156 0.000 2.614 18 S HA 0.188 4.758 4.470 0.166 0.000 0.275 18 S C -1.704 172.762 174.600 -0.224 0.000 1.161 18 S CA -0.439 57.739 58.200 -0.037 0.000 0.969 18 S CB 2.478 65.667 63.200 -0.019 0.000 1.059 18 S HN 0.119 8.209 8.310 -0.367 0.000 0.482 19 F N 3.203 123.181 119.950 0.047 0.000 2.594 19 F HA 0.373 4.908 4.527 0.014 0.000 0.335 19 F C -0.418 175.378 175.800 -0.008 0.000 1.058 19 F CA -1.059 56.977 58.000 0.060 0.000 0.981 19 F CB 4.053 43.139 39.000 0.142 0.000 1.289 19 F HN 0.795 9.237 8.300 0.458 0.132 0.490 20 S N -0.337 115.457 115.700 0.158 0.000 2.559 20 S HA 0.002 4.155 4.470 -0.530 0.000 0.226 20 S C -0.783 173.822 174.600 0.008 0.000 1.030 20 S CA 0.077 58.182 58.200 -0.158 0.000 0.956 20 S CB 1.312 64.440 63.200 -0.120 0.000 0.900 20 S HN 0.258 8.733 8.310 0.276 0.000 0.510 21 R N 2.192 122.899 120.500 0.345 0.000 2.229 21 R HA 0.194 4.698 4.340 0.274 0.000 0.332 21 R C 0.231 176.797 176.300 0.443 0.000 0.989 21 R CA -1.107 55.200 56.100 0.345 0.000 0.842 21 R CB 0.202 30.623 30.300 0.202 0.000 1.119 21 R HN -0.363 8.179 8.270 0.452 0.000 0.456 22 S N 5.726 121.662 115.700 0.393 0.000 2.428 22 S HA -0.270 4.073 4.470 -0.212 0.000 0.230 22 S C 0.359 174.939 174.600 -0.032 0.000 1.014 22 S CA 2.847 61.046 58.200 -0.001 0.000 0.957 22 S CB -0.076 63.051 63.200 -0.122 0.000 0.784 22 S HN 0.768 9.346 8.310 0.447 0.000 0.499 23 D N -2.162 118.261 120.400 0.038 0.000 2.349 23 D HA -0.027 4.611 4.640 -0.004 0.000 0.215 23 D C 0.678 177.045 176.300 0.111 0.000 1.016 23 D CA 1.511 55.529 54.000 0.030 0.000 0.870 23 D CB -1.001 39.810 40.800 0.020 0.000 0.917 23 D HN 0.505 8.890 8.370 0.082 0.034 0.524 24 H N -0.305 118.727 119.070 -0.064 0.000 2.460 24 H HA 0.119 4.635 4.556 -0.067 0.000 0.297 24 H C 1.507 176.569 175.328 -0.445 0.000 1.023 24 H CA 1.200 57.178 56.048 -0.115 0.000 1.321 24 H CB 2.576 32.380 29.762 0.071 0.000 1.455 24 H HN -0.914 7.260 8.280 0.140 0.190 0.539 25 L N -0.262 120.595 121.223 -0.610 0.000 2.291 25 L HA -0.039 3.229 4.340 -1.786 0.000 0.214 25 L C 0.599 177.243 176.870 -0.377 0.000 1.120 25 L CA 2.127 56.355 54.840 -1.020 0.000 0.799 25 L CB -0.063 41.534 42.059 -0.771 0.000 0.925 25 L HN 0.114 8.173 8.230 -0.284 0.000 0.446 26 A N -0.669 122.017 122.820 -0.222 0.000 1.873 26 A HA -0.259 3.990 4.320 -0.118 0.000 0.215 26 A C 1.554 179.072 177.584 -0.110 0.000 1.186 26 A CA 3.405 55.364 52.037 -0.131 0.000 0.616 26 A CB -0.944 17.997 19.000 -0.098 0.000 0.823 26 A HN -0.333 7.667 8.150 -0.194 0.033 0.442 27 L N -5.204 115.953 121.223 -0.110 0.000 2.156 27 L HA -0.242 4.040 4.340 -0.097 0.000 0.208 27 L C 1.787 178.559 176.870 -0.163 0.000 1.095 27 L CA 3.152 57.925 54.840 -0.111 0.000 0.770 27 L CB -1.129 40.881 42.059 -0.082 0.000 0.914 27 L HN -0.685 7.483 8.230 -0.103 0.000 0.439 28 H N 0.554 119.433 119.070 -0.319 0.000 2.421 28 H HA -0.254 4.086 4.556 -0.361 0.000 0.298 28 H C 1.738 176.839 175.328 -0.378 0.000 1.087 28 H CA 3.938 59.760 56.048 -0.376 0.000 1.330 28 H CB 0.220 29.709 29.762 -0.455 0.000 1.388 28 H HN 0.041 8.201 8.280 -0.173 0.016 0.526 29 R N -3.759 116.675 120.500 -0.109 0.000 2.140 29 R HA -0.076 4.316 4.340 0.085 0.000 0.213 29 R C 1.722 177.968 176.300 -0.091 0.000 1.059 29 R CA 2.581 58.672 56.100 -0.014 0.000 1.000 29 R CB 0.454 30.802 30.300 0.079 0.000 0.910 29 R HN -0.205 7.886 8.270 -0.088 0.127 0.455 30 K N 0.067 120.402 120.400 -0.109 0.000 2.057 30 K HA -0.227 4.064 4.320 -0.048 0.000 0.206 30 K C 2.290 178.809 176.600 -0.136 0.000 1.050 30 K CA 3.700 59.933 56.287 -0.091 0.000 0.935 30 K CB -0.077 32.377 32.500 -0.077 0.000 0.715 30 K HN 0.159 8.257 8.250 -0.113 0.084 0.439 31 R N -2.926 117.440 120.500 -0.224 0.000 2.235 31 R HA -0.192 4.043 4.340 -0.175 0.000 0.213 31 R C 2.319 178.422 176.300 -0.328 0.000 1.059 31 R CA 2.793 58.738 56.100 -0.259 0.000 0.997 31 R CB -0.688 29.431 30.300 -0.302 0.000 0.884 31 R HN -0.127 7.992 8.270 -0.252 0.000 0.462 32 H N 0.404 119.179 119.070 -0.492 0.000 2.326 32 H HA -0.181 3.883 4.556 -0.820 0.000 0.301 32 H C 1.165 176.191 175.328 -0.503 0.000 1.081 32 H CA 2.652 58.206 56.048 -0.823 0.000 1.334 32 H CB 0.064 28.958 29.762 -1.446 0.000 1.385 32 H HN -0.809 7.066 8.280 -0.382 0.176 0.504 33 M N -5.720 113.818 119.600 -0.103 0.000 2.563 33 M HA 0.021 4.617 4.480 0.193 0.000 0.231 33 M C -0.607 175.709 176.300 0.027 0.000 1.136 33 M CA 0.002 55.348 55.300 0.078 0.000 1.026 33 M CB 0.433 33.115 32.600 0.136 0.000 1.597 33 M HN -0.688 7.533 8.290 -0.115 0.000 0.495 34 L N -2.709 118.491 121.223 -0.037 0.000 3.632 34 L HA -0.394 3.976 4.340 -0.068 -0.071 0.510 34 L C -1.068 175.788 176.870 -0.024 0.000 1.299 34 L CA 1.114 55.931 54.840 -0.037 0.000 0.829 34 L CB -1.670 40.383 42.059 -0.010 0.000 1.559 34 L HN -0.650 7.372 8.230 -0.091 0.153 0.857 35 V N 0.000 119.892 119.914 -0.036 0.000 0.000 35 V HA 0.000 4.109 4.120 -0.018 0.000 0.000 35 V CA 0.000 62.285 62.300 -0.025 0.000 0.000 35 V CB 0.000 31.817 31.823 -0.010 0.000 0.000 35 V HN 0.000 8.155 8.190 -0.058 0.000 0.000