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 1p7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTRGSTGIK PFQCPDCDRS FSRSDHLALH RKRHMLV 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.909 174.900 0.014 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N -0.141 115.563 115.700 0.007 0.000 2.614 2 S HA 0.351 4.942 4.470 0.011 -0.115 0.259 2 S C -1.110 173.491 174.600 0.001 0.000 1.118 2 S CA 0.056 58.260 58.200 0.007 0.000 1.065 2 S CB 1.980 65.185 63.200 0.008 0.000 1.121 2 S HN -0.098 8.213 8.310 0.002 0.000 0.458 3 T N 4.964 119.519 114.554 0.001 0.000 3.056 3 T HA 0.188 4.535 4.350 -0.006 0.000 0.243 3 T C 0.228 174.926 174.700 -0.002 0.000 0.995 3 T CA 0.660 62.758 62.100 -0.004 0.000 1.091 3 T CB 1.317 70.180 68.868 -0.008 0.000 0.990 3 T HN 0.892 9.610 8.240 0.005 -0.475 0.464 4 R N -0.015 120.486 120.500 0.002 0.000 2.533 4 R HA 0.272 4.613 4.340 0.001 0.000 0.268 4 R C -0.554 175.749 176.300 0.006 0.000 1.303 4 R CA -0.392 55.709 56.100 0.002 0.000 1.429 4 R CB 1.384 31.685 30.300 0.001 0.000 1.361 4 R HN -0.060 8.575 8.270 0.005 -0.363 0.745 5 G N 2.050 110.854 108.800 0.007 0.000 5.155 5 G HA2 -0.369 3.596 3.960 0.008 0.000 0.239 5 G HA3 -0.369 3.596 3.960 0.008 0.000 0.239 5 G C -0.175 174.733 174.900 0.014 0.000 1.409 5 G CA 1.625 46.730 45.100 0.009 0.000 0.927 5 G HN -0.000 8.293 8.290 0.006 0.000 0.710 6 S N 2.157 117.867 115.700 0.018 0.000 2.998 6 S HA 0.134 4.674 4.470 0.032 -0.051 0.256 6 S C -1.323 173.301 174.600 0.039 0.000 0.970 6 S CA 0.266 58.483 58.200 0.029 0.000 1.238 6 S CB 2.525 65.740 63.200 0.025 0.000 1.170 6 S HN -0.080 8.199 8.310 0.016 0.040 0.663 7 T N -0.196 114.375 114.554 0.028 0.000 3.418 7 T HA 0.338 4.714 4.350 0.044 0.000 0.315 7 T C -0.972 173.735 174.700 0.012 0.000 1.447 7 T CA -0.796 61.321 62.100 0.028 0.000 1.641 7 T CB 0.900 69.782 68.868 0.022 0.000 0.904 7 T HN -0.557 7.582 8.240 0.019 0.113 0.640 8 G N 3.141 111.947 108.800 0.010 0.000 2.593 8 G HA2 0.472 4.428 3.960 -0.006 0.000 0.212 8 G HA3 0.472 4.490 3.960 -0.007 -0.063 0.212 8 G C -1.117 173.775 174.900 -0.013 0.000 1.934 8 G CA -0.377 44.720 45.100 -0.004 0.000 0.861 8 G HN 0.016 8.495 8.290 0.019 -0.178 0.629 9 I N -0.641 119.916 120.570 -0.021 0.000 2.945 9 I HA -0.090 4.062 4.170 -0.031 0.000 0.292 9 I C -0.590 175.512 176.117 -0.024 0.000 1.093 9 I CA -0.023 61.259 61.300 -0.031 0.000 1.336 9 I CB 0.548 38.521 38.000 -0.046 0.000 1.435 9 I HN -0.062 8.134 8.210 -0.023 0.000 0.593 10 K N -0.089 120.291 120.400 -0.034 0.000 7.163 10 K HA -0.233 4.060 4.320 -0.046 0.000 0.574 10 K C -1.678 174.876 176.600 -0.076 0.000 2.584 10 K CA 0.592 56.860 56.287 -0.031 0.000 2.032 10 K CB -0.144 32.369 32.500 0.022 0.000 2.177 10 K HN 0.202 8.429 8.250 -0.038 0.000 0.203 11 P HA -0.100 4.141 4.420 -0.298 0.000 0.223 11 P C -0.857 176.122 177.300 -0.534 0.000 1.151 11 P CA 1.362 64.190 63.100 -0.453 0.000 0.787 11 P CB 0.488 31.747 31.700 -0.735 0.000 0.788 12 F N 0.083 120.098 119.950 0.109 0.000 2.453 12 F HA 0.273 4.869 4.527 0.115 0.000 0.358 12 F C -1.929 174.039 175.800 0.281 0.000 1.129 12 F CA -2.472 55.622 58.000 0.156 0.000 1.200 12 F CB -0.635 38.455 39.000 0.150 0.000 1.431 12 F HN -0.742 7.499 8.300 -0.022 0.046 0.503 13 Q N 0.679 120.686 119.800 0.345 0.000 2.215 13 Q HA 0.124 4.735 4.340 0.452 0.000 0.256 13 Q C -1.522 174.690 176.000 0.354 0.000 0.972 13 Q CA -2.071 53.936 55.803 0.340 0.000 0.889 13 Q CB 2.037 30.867 28.738 0.153 0.000 1.281 13 Q HN -0.133 8.278 8.270 0.236 0.000 0.456 14 C N 2.383 121.929 119.300 0.410 0.000 2.627 14 C HA 0.160 4.805 4.460 0.309 0.000 0.404 14 C C -0.494 174.602 174.990 0.176 0.000 1.340 14 C CA -1.912 57.312 59.018 0.344 0.000 1.758 14 C CB -0.626 27.416 27.740 0.502 0.000 2.501 14 C HN 0.575 9.118 8.230 0.414 -0.065 0.588 15 P HA 0.176 4.793 4.420 0.052 -0.166 0.245 15 P C -1.765 175.528 177.300 -0.012 0.000 1.212 15 P CA 0.979 64.104 63.100 0.043 0.000 0.774 15 P CB -0.241 31.477 31.700 0.030 0.000 0.999 16 D N -3.769 116.603 120.400 -0.047 0.000 2.422 16 D HA 0.050 4.615 4.640 -0.124 0.000 0.218 16 D C 0.159 176.447 176.300 -0.020 0.000 1.047 16 D CA 1.444 55.353 54.000 -0.153 0.000 0.885 16 D CB 2.059 42.499 40.800 -0.601 0.000 1.035 16 D HN -0.413 7.862 8.370 0.013 0.103 0.502 17 C N -2.336 117.020 119.300 0.094 0.000 2.937 17 C HA 0.112 4.636 4.460 0.107 0.000 0.426 17 C C -0.913 174.127 174.990 0.083 0.000 1.321 17 C CA -0.376 58.722 59.018 0.133 0.000 2.082 17 C CB 2.356 30.240 27.740 0.241 0.000 2.834 17 C HN -0.654 7.655 8.230 0.132 0.000 0.593 18 D N -1.050 119.402 120.400 0.087 0.000 2.798 18 D HA -0.339 4.501 4.640 0.066 -0.160 0.237 18 D C -1.004 175.313 176.300 0.028 0.000 1.092 18 D CA 1.094 55.128 54.000 0.056 0.000 0.727 18 D CB -1.041 39.777 40.800 0.029 0.000 1.087 18 D HN 0.223 8.560 8.370 0.121 0.105 0.437 19 R N -1.549 118.981 120.500 0.050 0.000 2.716 19 R HA 0.053 4.310 4.340 -0.138 0.000 0.202 19 R C -1.382 174.826 176.300 -0.154 0.000 1.114 19 R CA -0.475 55.565 56.100 -0.099 0.000 1.084 19 R CB 1.240 31.449 30.300 -0.152 0.000 1.282 19 R HN -0.621 7.792 8.270 0.142 -0.058 0.506 20 S N -1.508 113.906 115.700 -0.477 0.000 2.605 20 S HA 0.178 4.622 4.470 -0.045 0.000 0.279 20 S C -1.720 172.526 174.600 -0.590 0.000 1.166 20 S CA -0.474 57.538 58.200 -0.314 0.000 0.975 20 S CB 2.411 65.503 63.200 -0.181 0.000 1.111 20 S HN -0.148 7.604 8.310 -0.930 0.000 0.465 21 F N 2.105 122.126 119.950 0.119 0.000 2.556 21 F HA 0.326 4.928 4.527 0.125 0.000 0.314 21 F C 0.041 175.962 175.800 0.201 0.000 1.106 21 F CA -0.728 57.367 58.000 0.159 0.000 0.911 21 F CB 3.864 42.986 39.000 0.203 0.000 1.190 21 F HN 0.344 8.746 8.300 0.341 0.103 0.448 22 S N 1.612 117.489 115.700 0.295 0.000 2.489 22 S HA -0.138 4.463 4.470 0.219 0.000 0.228 22 S C -0.352 174.471 174.600 0.371 0.000 0.995 22 S CA 1.735 60.082 58.200 0.246 0.000 0.934 22 S CB 0.298 63.563 63.200 0.109 0.000 0.771 22 S HN 0.380 8.828 8.310 0.230 0.000 0.522 23 R N 0.811 121.485 120.500 0.289 0.000 2.437 23 R HA 0.290 4.692 4.340 0.105 0.000 0.310 23 R C -0.046 176.193 176.300 -0.101 0.000 0.955 23 R CA -1.557 54.595 56.100 0.086 0.000 0.851 23 R CB 1.962 32.219 30.300 -0.072 0.000 1.161 23 R HN -0.485 7.918 8.270 0.298 0.045 0.446 24 S N 5.059 120.329 115.700 -0.717 0.000 2.419 24 S HA -0.484 3.462 4.470 -0.874 0.000 0.235 24 S C 1.310 175.683 174.600 -0.378 0.000 1.019 24 S CA 3.127 60.770 58.200 -0.927 0.000 0.982 24 S CB -0.282 62.120 63.200 -1.329 0.000 0.789 24 S HN 0.725 8.530 8.310 -0.841 0.000 0.490 25 D N 1.062 121.322 120.400 -0.232 0.000 2.097 25 D HA -0.259 4.306 4.640 -0.124 0.000 0.195 25 D C 2.005 178.287 176.300 -0.030 0.000 0.989 25 D CA 2.837 56.778 54.000 -0.098 0.000 0.827 25 D CB -0.136 40.648 40.800 -0.027 0.000 0.966 25 D HN 0.331 8.525 8.370 -0.244 0.029 0.456 26 H N -0.149 118.834 119.070 -0.145 0.000 2.421 26 H HA -0.220 4.284 4.556 -0.087 0.000 0.298 26 H C 2.242 177.238 175.328 -0.554 0.000 1.087 26 H CA 1.922 57.885 56.048 -0.142 0.000 1.330 26 H CB 0.377 30.207 29.762 0.113 0.000 1.388 26 H HN -0.858 7.415 8.280 0.119 0.079 0.526 27 L N 0.120 120.988 121.223 -0.592 0.000 1.955 27 L HA -0.366 2.757 4.340 -2.029 0.000 0.213 27 L C 1.120 177.721 176.870 -0.449 0.000 1.072 27 L CA 2.807 57.118 54.840 -0.881 0.000 0.755 27 L CB -1.050 40.809 42.059 -0.334 0.000 0.888 27 L HN -0.401 7.547 8.230 -0.280 0.114 0.432 28 A N -1.868 120.798 122.820 -0.256 0.000 1.940 28 A HA -0.327 3.916 4.320 -0.128 0.000 0.219 28 A C 2.778 180.269 177.584 -0.155 0.000 1.176 28 A CA 2.870 54.811 52.037 -0.160 0.000 0.631 28 A CB -0.672 18.254 19.000 -0.123 0.000 0.814 28 A HN -0.446 7.558 8.150 -0.244 0.000 0.446 29 L N -3.381 117.740 121.223 -0.171 0.000 2.046 29 L HA -0.425 3.845 4.340 -0.117 0.000 0.208 29 L C 2.820 179.616 176.870 -0.125 0.000 1.077 29 L CA 2.794 57.548 54.840 -0.144 0.000 0.747 29 L CB -0.365 41.590 42.059 -0.172 0.000 0.896 29 L HN -0.329 7.688 8.230 -0.190 0.099 0.432 30 H N 0.251 119.187 119.070 -0.223 0.000 2.395 30 H HA -0.118 4.387 4.556 -0.085 0.000 0.299 30 H C 2.272 177.534 175.328 -0.110 0.000 1.070 30 H CA 3.169 59.145 56.048 -0.120 0.000 1.356 30 H CB 0.204 29.967 29.762 0.002 0.000 1.401 30 H HN -0.211 7.871 8.280 -0.195 0.082 0.524 31 R N -2.294 118.017 120.500 -0.314 0.000 2.339 31 R HA -0.073 4.164 4.340 -0.172 0.000 0.199 31 R C 1.834 178.027 176.300 -0.179 0.000 1.018 31 R CA 1.502 57.491 56.100 -0.184 0.000 1.036 31 R CB -0.577 29.725 30.300 0.003 0.000 0.899 31 R HN 0.145 8.220 8.270 -0.186 0.084 0.473 32 K N 1.120 121.398 120.400 -0.205 0.000 2.209 32 K HA -0.227 4.031 4.320 -0.103 0.000 0.204 32 K C 1.972 178.464 176.600 -0.180 0.000 1.048 32 K CA 2.586 58.783 56.287 -0.149 0.000 0.940 32 K CB -0.326 32.101 32.500 -0.122 0.000 0.729 32 K HN -0.542 7.376 8.250 -0.219 0.200 0.451 33 R N -2.385 117.923 120.500 -0.320 0.000 2.299 33 R HA -0.112 4.105 4.340 -0.204 0.000 0.197 33 R C 1.167 177.256 176.300 -0.352 0.000 0.971 33 R CA 1.722 57.619 56.100 -0.339 0.000 1.030 33 R CB 0.037 30.087 30.300 -0.416 0.000 0.932 33 R HN -0.566 7.415 8.270 -0.425 0.034 0.477 34 H N -2.000 116.980 119.070 -0.149 0.000 2.529 34 H HA 0.108 4.617 4.556 -0.079 0.000 0.277 34 H C 0.375 175.661 175.328 -0.069 0.000 1.004 34 H CA 0.073 56.059 56.048 -0.103 0.000 1.167 34 H CB -0.075 29.617 29.762 -0.116 0.000 1.445 34 H HN -0.151 7.753 8.280 -0.268 0.216 0.554 35 M N -1.184 118.423 119.600 0.010 0.000 2.131 35 M HA -0.171 4.317 4.480 0.013 0.000 0.253 35 M C 0.381 176.680 176.300 -0.000 0.000 1.107 35 M CA 3.066 58.367 55.300 0.000 0.000 1.147 35 M CB 1.258 33.844 32.600 -0.024 0.000 1.279 35 M HN -0.628 7.556 8.290 -0.045 0.078 0.432 36 L N -3.378 117.836 121.223 -0.015 0.000 2.804 36 L HA 0.434 4.773 4.340 -0.002 0.000 0.294 36 L C -0.710 176.148 176.870 -0.018 0.000 1.355 36 L CA -0.211 54.623 54.840 -0.011 0.000 0.749 36 L CB -1.092 40.960 42.059 -0.012 0.000 1.103 36 L HN -0.144 8.068 8.230 -0.030 0.000 0.542 37 V N 0.000 119.900 119.914 -0.023 0.000 2.409 37 V HA 0.000 4.230 4.120 -0.047 -0.139 0.244 37 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 37 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 37 V HN 0.000 8.181 8.190 -0.015 0.000 0.556