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 1qp6_11_B DATA FIRST_RESID 1 DATA SEQUENCE GEVEELEKKF KELWKGPRRG EIEELHKKFH ELIKG 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 E N 2.966 123.158 120.200 -0.013 0.000 2.190 2 E HA -0.085 4.262 4.350 -0.006 0.000 0.191 2 E C 1.889 178.481 176.600 -0.015 0.000 0.978 2 E CA 0.170 56.564 56.400 -0.011 0.000 0.839 2 E CB 0.463 30.155 29.700 -0.015 0.000 0.787 2 E HN 0.107 8.457 8.360 -0.017 0.000 0.473 3 V N 2.692 122.591 119.914 -0.025 0.000 2.720 3 V HA -0.216 3.880 4.120 -0.041 0.000 0.256 3 V C 0.782 176.863 176.094 -0.021 0.000 1.082 3 V CA 2.195 64.473 62.300 -0.036 0.000 1.101 3 V CB -0.235 31.556 31.823 -0.053 0.000 0.693 3 V HN -0.250 7.923 8.190 -0.027 0.000 0.479 4 E N -0.888 119.305 120.200 -0.010 0.000 2.331 4 E HA -0.357 3.994 4.350 0.000 0.000 0.199 4 E C 2.268 178.882 176.600 0.023 0.000 1.008 4 E CA 3.080 59.483 56.400 0.004 0.000 0.843 4 E CB -0.471 29.231 29.700 0.005 0.000 0.761 4 E HN 0.479 8.793 8.360 -0.012 0.039 0.507 5 E N -0.839 119.375 120.200 0.023 0.000 2.033 5 E HA -0.234 4.143 4.350 0.045 0.000 0.189 5 E C 2.205 178.847 176.600 0.070 0.000 0.979 5 E CA 3.269 59.694 56.400 0.042 0.000 0.802 5 E CB -0.001 29.717 29.700 0.030 0.000 0.763 5 E HN -0.529 7.677 8.360 0.011 0.160 0.449 6 L N -1.483 119.777 121.223 0.062 0.000 2.201 6 L HA -0.179 4.253 4.340 0.153 0.000 0.212 6 L C 1.695 178.667 176.870 0.171 0.000 1.105 6 L CA 2.689 57.598 54.840 0.116 0.000 0.775 6 L CB -0.643 41.446 42.059 0.049 0.000 0.913 6 L HN -0.664 7.584 8.230 0.030 0.000 0.440 7 E N -0.136 120.114 120.200 0.083 0.000 2.028 7 E HA -0.396 3.962 4.350 0.013 0.000 0.191 7 E C 1.903 178.627 176.600 0.205 0.000 0.988 7 E CA 3.530 59.981 56.400 0.085 0.000 0.799 7 E CB -0.086 29.619 29.700 0.008 0.000 0.755 7 E HN -0.239 8.119 8.360 0.040 0.026 0.447 8 K N -0.730 119.757 120.400 0.144 0.000 2.009 8 K HA -0.305 4.097 4.320 0.136 0.000 0.210 8 K C 2.758 179.468 176.600 0.184 0.000 1.049 8 K CA 2.947 59.319 56.287 0.142 0.000 0.929 8 K CB -0.210 32.344 32.500 0.091 0.000 0.714 8 K HN -0.624 7.686 8.250 0.101 0.000 0.440 9 K N -1.499 119.011 120.400 0.183 0.000 2.281 9 K HA -0.272 4.124 4.320 0.126 0.000 0.203 9 K C 2.381 179.133 176.600 0.254 0.000 1.046 9 K CA 2.702 59.095 56.287 0.176 0.000 0.938 9 K CB -0.212 32.381 32.500 0.155 0.000 0.737 9 K HN -0.575 7.772 8.250 0.162 0.000 0.458 10 F N 0.704 120.762 119.950 0.179 0.000 2.014 10 F HA -0.345 4.387 4.527 0.343 0.000 0.295 10 F C 1.590 177.625 175.800 0.391 0.000 1.145 10 F CA 4.013 62.200 58.000 0.312 0.000 1.178 10 F CB 0.024 39.196 39.000 0.287 0.000 0.972 10 F HN -0.908 7.499 8.300 0.468 0.173 0.476 11 K N -1.830 118.838 120.400 0.448 0.000 2.211 11 K HA -0.349 4.136 4.320 0.276 0.000 0.203 11 K C 2.472 179.200 176.600 0.213 0.000 1.050 11 K CA 2.477 58.934 56.287 0.283 0.000 0.945 11 K CB -0.516 32.103 32.500 0.199 0.000 0.732 11 K HN -0.613 7.931 8.250 0.490 0.000 0.451 12 E N -1.036 119.270 120.200 0.176 0.000 2.274 12 E HA -0.205 4.204 4.350 0.098 0.000 0.194 12 E C 1.617 178.265 176.600 0.080 0.000 0.996 12 E CA 2.347 58.813 56.400 0.111 0.000 0.840 12 E CB -0.021 29.735 29.700 0.094 0.000 0.772 12 E HN -0.443 8.014 8.360 0.201 0.024 0.491 13 L N -0.691 120.573 121.223 0.068 0.000 2.095 13 L HA -0.256 4.050 4.340 -0.058 0.000 0.204 13 L C 2.177 178.988 176.870 -0.098 0.000 1.080 13 L CA 2.443 57.245 54.840 -0.063 0.000 0.759 13 L CB 0.041 41.998 42.059 -0.170 0.000 0.914 13 L HN -0.530 7.621 8.230 0.120 0.151 0.439 14 W N -2.435 118.780 121.300 -0.141 0.000 2.355 14 W HA -0.257 4.319 4.660 -0.141 0.000 0.309 14 W C 1.204 177.678 176.519 -0.075 0.000 1.206 14 W CA 2.463 59.730 57.345 -0.130 0.000 1.284 14 W CB 0.540 29.908 29.460 -0.154 0.000 1.145 14 W HN -0.749 7.602 8.180 0.286 0.000 0.502 15 K N -1.021 119.494 120.400 0.192 0.000 2.403 15 K HA 0.046 4.421 4.320 0.092 0.000 0.235 15 K C -0.886 175.748 176.600 0.057 0.000 1.142 15 K CA -0.836 55.512 56.287 0.102 0.000 1.114 15 K CB -1.790 30.766 32.500 0.093 0.000 1.777 15 K HN -0.704 7.679 8.250 0.222 0.000 0.424 16 G N 2.637 111.454 108.800 0.028 0.000 2.838 16 G HA2 0.049 4.016 3.960 0.012 0.000 0.118 16 G HA3 0.049 4.132 3.960 0.014 -0.115 0.118 16 G C -2.253 172.637 174.900 -0.016 0.000 1.028 16 G CA 0.621 45.726 45.100 0.009 0.000 1.360 16 G HN -0.704 7.555 8.290 0.019 0.042 0.575 17 P HA 0.257 4.652 4.420 -0.041 0.000 0.329 17 P C -0.832 176.414 177.300 -0.088 0.000 1.319 17 P CA -0.758 62.309 63.100 -0.055 0.000 0.742 17 P CB 0.048 31.712 31.700 -0.060 0.000 1.564 18 R N -0.616 119.818 120.500 -0.109 0.000 2.973 18 R HA -0.269 4.006 4.340 -0.109 0.000 0.277 18 R C -0.501 175.664 176.300 -0.225 0.000 1.000 18 R CA 1.503 57.519 56.100 -0.141 0.000 1.175 18 R CB 0.222 30.436 30.300 -0.143 0.000 1.113 18 R HN 0.097 8.310 8.270 -0.096 0.000 0.495 19 R N -1.019 119.330 120.500 -0.252 0.000 3.059 19 R HA 0.111 4.068 4.340 -0.639 0.000 0.161 19 R C 1.503 177.552 176.300 -0.419 0.000 0.758 19 R CA 1.314 57.170 56.100 -0.406 0.000 1.064 19 R CB 0.687 30.876 30.300 -0.184 0.000 1.538 19 R HN 0.225 8.381 8.270 -0.190 0.000 0.574 20 G N 0.264 108.931 108.800 -0.222 0.000 2.469 20 G HA2 -0.244 3.646 3.960 -0.117 0.000 0.220 20 G HA3 -0.244 3.651 3.960 -0.108 0.000 0.220 20 G C 1.433 176.205 174.900 -0.214 0.000 1.136 20 G CA 1.826 46.829 45.100 -0.161 0.000 0.759 20 G HN 0.254 8.446 8.290 -0.163 0.000 0.562 21 E N 0.694 120.751 120.200 -0.238 0.000 2.150 21 E HA -0.148 4.095 4.350 -0.178 0.000 0.193 21 E C 2.426 178.818 176.600 -0.347 0.000 0.985 21 E CA 2.843 59.104 56.400 -0.233 0.000 0.814 21 E CB -0.239 29.347 29.700 -0.190 0.000 0.752 21 E HN 0.357 8.573 8.360 -0.224 0.010 0.466 22 I N 0.029 120.271 120.570 -0.546 0.000 2.133 22 I HA -0.368 3.439 4.170 -0.605 0.000 0.238 22 I C 2.243 177.872 176.117 -0.813 0.000 1.074 22 I CA 2.646 63.445 61.300 -0.835 0.000 1.342 22 I CB -1.056 36.108 38.000 -1.394 0.000 1.053 22 I HN -0.849 6.913 8.210 -0.554 0.116 0.404 23 E N -0.207 119.524 120.200 -0.782 0.000 2.160 23 E HA -0.481 4.140 4.350 0.452 0.000 0.195 23 E C 2.250 178.854 176.600 0.007 0.000 0.991 23 E CA 3.449 59.861 56.400 0.021 0.000 0.810 23 E CB -0.287 29.587 29.700 0.291 0.000 0.742 23 E HN -0.396 7.380 8.360 -0.974 0.000 0.466 24 E N -0.421 119.700 120.200 -0.133 0.000 2.085 24 E HA -0.261 4.064 4.350 -0.042 0.000 0.194 24 E C 2.302 178.791 176.600 -0.186 0.000 0.994 24 E CA 2.503 58.838 56.400 -0.108 0.000 0.801 24 E CB -0.510 29.113 29.700 -0.127 0.000 0.743 24 E HN -0.448 7.682 8.360 -0.216 0.100 0.453 25 L N -2.616 118.403 121.223 -0.340 0.000 2.201 25 L HA -0.249 3.787 4.340 -0.505 0.000 0.212 25 L C 1.477 177.692 176.870 -1.092 0.000 1.105 25 L CA 2.254 56.682 54.840 -0.687 0.000 0.775 25 L CB -0.122 41.500 42.059 -0.727 0.000 0.913 25 L HN -0.513 7.412 8.230 -0.340 0.102 0.440 26 H N -0.820 117.926 119.070 -0.539 0.000 2.423 26 H HA -0.284 4.309 4.556 0.061 0.000 0.297 26 H C 1.820 177.210 175.328 0.103 0.000 1.075 26 H CA 3.897 59.926 56.048 -0.032 0.000 1.342 26 H CB -0.100 29.903 29.762 0.402 0.000 1.395 26 H HN -0.818 7.213 8.280 -0.152 0.157 0.530 27 K N -0.609 119.783 120.400 -0.013 0.000 2.031 27 K HA -0.270 4.052 4.320 0.004 0.000 0.205 27 K C 2.217 178.825 176.600 0.013 0.000 1.049 27 K CA 3.123 59.412 56.287 0.002 0.000 0.939 27 K CB -0.176 32.341 32.500 0.028 0.000 0.717 27 K HN -0.448 7.685 8.250 0.010 0.123 0.438 28 K N -0.559 119.822 120.400 -0.032 0.000 2.280 28 K HA -0.165 4.402 4.320 0.065 -0.208 0.202 28 K C 2.526 179.271 176.600 0.242 0.000 1.047 28 K CA 2.743 59.064 56.287 0.057 0.000 0.942 28 K CB -0.485 32.016 32.500 0.001 0.000 0.739 28 K HN -0.706 7.473 8.250 -0.118 0.000 0.457 29 F N -0.373 119.597 119.950 0.033 0.000 2.128 29 F HA -0.216 4.326 4.527 0.024 0.000 0.295 29 F C 2.168 177.961 175.800 -0.012 0.000 1.100 29 F CA 1.022 59.028 58.000 0.011 0.000 1.260 29 F CB -0.770 38.241 39.000 0.019 0.000 1.009 29 F HN -0.339 7.837 8.300 0.070 0.166 0.476 30 H N -0.487 118.628 119.070 0.075 0.000 2.489 30 H HA -0.342 4.213 4.556 -0.001 0.000 0.293 30 H C 2.689 178.031 175.328 0.024 0.000 1.066 30 H CA 3.474 59.522 56.048 -0.001 0.000 1.305 30 H CB 0.419 30.138 29.762 -0.071 0.000 1.386 30 H HN -0.439 7.957 8.280 0.194 0.000 0.551 31 E N -2.783 117.544 120.200 0.212 0.000 2.190 31 E HA -0.173 4.259 4.350 0.138 0.000 0.191 31 E C 1.105 177.768 176.600 0.105 0.000 0.978 31 E CA 2.177 58.659 56.400 0.136 0.000 0.839 31 E CB 0.530 30.286 29.700 0.092 0.000 0.787 31 E HN -0.555 7.788 8.360 0.200 0.137 0.473 32 L N -4.043 117.247 121.223 0.113 0.000 2.509 32 L HA 0.052 4.429 4.340 0.063 0.000 0.222 32 L C 1.244 178.135 176.870 0.036 0.000 1.123 32 L CA 1.704 56.589 54.840 0.076 0.000 0.856 32 L CB 0.386 42.506 42.059 0.102 0.000 0.985 32 L HN -0.582 7.648 8.230 0.154 0.092 0.456 33 I N -7.502 113.083 120.570 0.025 0.000 4.139 33 I HA 0.158 4.311 4.170 -0.028 0.000 0.320 33 I C -0.381 175.726 176.117 -0.017 0.000 1.290 33 I CA -0.317 60.967 61.300 -0.026 0.000 1.253 33 I CB 1.067 39.019 38.000 -0.080 0.000 1.122 33 I HN -0.660 7.538 8.210 0.054 0.044 0.421 34 K N 2.944 123.360 120.400 0.026 0.000 2.312 34 K HA -0.050 4.281 4.320 0.019 0.000 0.287 34 K C -0.673 175.957 176.600 0.050 0.000 1.062 34 K CA 0.087 56.408 56.287 0.057 0.000 0.934 34 K CB 0.153 32.770 32.500 0.195 0.000 1.027 34 K HN -0.615 7.672 8.250 0.062 0.000 0.478 35 G N 0.000 108.819 108.800 0.031 0.000 0.000 35 G HA2 0.000 nan 3.960 nan 0.000 0.000 35 G HA3 0.000 3.970 3.960 0.017 0.000 0.000 35 G CA 0.000 45.115 45.100 0.025 0.000 0.000 35 G HN 0.000 8.303 8.290 0.022 0.000 0.000