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_A 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 2.971 123.163 120.200 -0.013 0.000 2.190 2 E HA -0.086 4.261 4.350 -0.006 0.000 0.191 2 E C 1.891 178.482 176.600 -0.015 0.000 0.978 2 E CA 0.174 56.567 56.400 -0.011 0.000 0.839 2 E CB 0.462 30.153 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 2.688 122.586 119.914 -0.025 0.000 2.720 3 V HA -0.216 3.879 4.120 -0.041 0.000 0.256 3 V C 0.783 176.864 176.094 -0.021 0.000 1.082 3 V CA 2.196 64.474 62.300 -0.036 0.000 1.101 3 V CB -0.236 31.555 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 -0.896 119.298 120.200 -0.011 0.000 2.331 4 E HA -0.356 3.994 4.350 0.000 0.000 0.199 4 E C 2.265 178.880 176.600 0.023 0.000 1.008 4 E CA 3.074 59.476 56.400 0.004 0.000 0.843 4 E CB -0.472 29.230 29.700 0.004 0.000 0.761 4 E HN 0.479 8.793 8.360 -0.013 0.039 0.507 5 E N -0.834 119.380 120.200 0.023 0.000 2.033 5 E HA -0.233 4.144 4.350 0.045 0.000 0.189 5 E C 2.203 178.845 176.600 0.070 0.000 0.979 5 E CA 3.274 59.698 56.400 0.041 0.000 0.802 5 E CB -0.000 29.718 29.700 0.030 0.000 0.763 5 E HN -0.525 7.680 8.360 0.011 0.161 0.449 6 L N -1.485 119.775 121.223 0.061 0.000 2.201 6 L HA -0.178 4.253 4.340 0.152 0.000 0.212 6 L C 1.695 178.667 176.870 0.170 0.000 1.105 6 L CA 2.686 57.595 54.840 0.115 0.000 0.775 6 L CB -0.644 41.444 42.059 0.049 0.000 0.913 6 L HN -0.663 7.585 8.230 0.030 0.000 0.440 7 E N -0.133 120.116 120.200 0.083 0.000 2.028 7 E HA -0.397 3.960 4.350 0.011 0.000 0.191 7 E C 1.904 178.627 176.600 0.205 0.000 0.988 7 E CA 3.532 59.983 56.400 0.084 0.000 0.799 7 E CB -0.088 29.617 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 -0.737 119.750 120.400 0.144 0.000 2.009 8 K HA -0.304 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 2.945 59.317 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 -0.626 7.684 8.250 0.100 0.000 0.440 9 K N -1.491 119.019 120.400 0.183 0.000 2.281 9 K HA -0.272 4.124 4.320 0.126 0.000 0.203 9 K C 2.379 179.131 176.600 0.254 0.000 1.046 9 K CA 2.707 59.100 56.287 0.176 0.000 0.938 9 K CB -0.211 32.382 32.500 0.155 0.000 0.737 9 K HN -0.576 7.771 8.250 0.161 0.000 0.458 10 F N 0.695 120.752 119.950 0.179 0.000 2.014 10 F HA -0.346 4.387 4.527 0.342 0.000 0.295 10 F C 1.593 177.627 175.800 0.391 0.000 1.145 10 F CA 4.016 62.202 58.000 0.311 0.000 1.178 10 F CB 0.023 39.195 39.000 0.287 0.000 0.972 10 F HN -0.910 7.499 8.300 0.468 0.172 0.476 11 K N -1.834 118.835 120.400 0.448 0.000 2.211 11 K HA -0.349 4.137 4.320 0.276 0.000 0.203 11 K C 2.473 179.201 176.600 0.213 0.000 1.050 11 K CA 2.476 58.932 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 -1.029 119.277 120.200 0.176 0.000 2.274 12 E HA -0.204 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 2.345 58.812 56.400 0.111 0.000 0.840 12 E CB -0.021 29.736 29.700 0.094 0.000 0.772 12 E HN -0.443 8.014 8.360 0.202 0.024 0.491 13 L N -0.686 120.578 121.223 0.068 0.000 2.095 13 L HA -0.255 4.050 4.340 -0.058 0.000 0.204 13 L C 2.179 178.990 176.870 -0.098 0.000 1.080 13 L CA 2.446 57.248 54.840 -0.063 0.000 0.759 13 L CB 0.041 41.998 42.059 -0.169 0.000 0.914 13 L HN -0.524 7.627 8.230 0.120 0.151 0.439 14 W N -2.438 118.777 121.300 -0.141 0.000 2.355 14 W HA -0.256 4.319 4.660 -0.141 0.000 0.309 14 W C 1.203 177.677 176.519 -0.075 0.000 1.206 14 W CA 2.464 59.731 57.345 -0.130 0.000 1.284 14 W CB 0.539 29.907 29.460 -0.154 0.000 1.145 14 W HN -0.748 7.602 8.180 0.285 0.000 0.502 15 K N -1.017 119.498 120.400 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 -0.839 55.509 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 -0.705 7.678 8.250 0.222 0.000 0.424 16 G N 2.640 111.457 108.800 0.028 0.000 2.838 16 G HA2 0.049 4.016 3.960 0.013 0.000 0.118 16 G HA3 0.049 4.133 3.960 0.014 -0.115 0.118 16 G C -2.254 172.637 174.900 -0.015 0.000 1.028 16 G CA 0.620 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 0.256 4.652 4.420 -0.041 0.000 0.329 17 P C -0.834 176.413 177.300 -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 -0.059 0.000 1.564 18 R N -0.615 119.820 120.500 -0.109 0.000 2.973 18 R HA -0.269 4.007 4.340 -0.108 0.000 0.277 18 R C -0.502 175.663 176.300 -0.225 0.000 1.000 18 R CA 1.503 57.519 56.100 -0.141 0.000 1.175 18 R CB 0.221 30.436 30.300 -0.142 0.000 1.113 18 R HN 0.097 8.310 8.270 -0.095 0.000 0.495 19 R N -1.001 119.348 120.500 -0.251 0.000 3.059 19 R HA 0.111 4.069 4.340 -0.636 0.000 0.161 19 R C 1.506 177.555 176.300 -0.418 0.000 0.758 19 R CA 1.314 57.171 56.100 -0.405 0.000 1.064 19 R CB 0.687 30.877 30.300 -0.183 0.000 1.538 19 R HN 0.224 8.381 8.270 -0.190 0.000 0.574 20 G N 0.263 108.930 108.800 -0.222 0.000 2.469 20 G HA2 -0.245 3.645 3.960 -0.117 0.000 0.220 20 G HA3 -0.245 3.651 3.960 -0.108 0.000 0.220 20 G C 1.434 176.206 174.900 -0.214 0.000 1.136 20 G CA 1.829 46.833 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 0.691 120.748 120.200 -0.237 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 -0.232 0.000 0.814 21 E CB -0.239 29.347 29.700 -0.190 0.000 0.752 21 E HN 0.358 8.574 8.360 -0.224 0.010 0.466 22 I N 0.026 120.269 120.570 -0.545 0.000 2.133 22 I HA -0.367 3.440 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 63.446 61.300 -0.834 0.000 1.342 22 I CB -1.056 36.108 38.000 -1.394 0.000 1.053 22 I HN -0.848 6.915 8.210 -0.553 0.116 0.404 23 E N -0.206 119.525 120.200 -0.782 0.000 2.160 23 E HA -0.480 4.138 4.350 0.447 0.000 0.195 23 E C 2.248 178.852 176.600 0.006 0.000 0.991 23 E CA 3.445 59.856 56.400 0.019 0.000 0.810 23 E CB -0.288 29.586 29.700 0.290 0.000 0.742 23 E HN -0.396 7.380 8.360 -0.974 0.000 0.466 24 E N -0.412 119.708 120.200 -0.133 0.000 2.085 24 E HA -0.260 4.064 4.350 -0.043 0.000 0.194 24 E C 2.301 178.789 176.600 -0.186 0.000 0.994 24 E CA 2.500 58.835 56.400 -0.108 0.000 0.801 24 E CB -0.511 29.113 29.700 -0.127 0.000 0.743 24 E HN -0.447 7.682 8.360 -0.216 0.101 0.453 25 L N -2.600 118.418 121.223 -0.341 0.000 2.201 25 L HA -0.250 3.786 4.340 -0.506 0.000 0.212 25 L C 1.474 177.689 176.870 -1.092 0.000 1.105 25 L CA 2.271 56.697 54.840 -0.688 0.000 0.775 25 L CB -0.125 41.497 42.059 -0.729 0.000 0.913 25 L HN -0.514 7.410 8.230 -0.340 0.102 0.440 26 H N -0.841 117.905 119.070 -0.540 0.000 2.423 26 H HA -0.285 4.308 4.556 0.061 0.000 0.297 26 H C 1.820 177.209 175.328 0.103 0.000 1.075 26 H CA 3.898 59.927 56.048 -0.032 0.000 1.342 26 H CB -0.102 29.901 29.762 0.401 0.000 1.395 26 H HN -0.818 7.213 8.280 -0.154 0.157 0.530 27 K N -0.615 119.777 120.400 -0.014 0.000 2.031 27 K HA -0.270 4.052 4.320 0.003 0.000 0.205 27 K C 2.215 178.823 176.600 0.013 0.000 1.049 27 K CA 3.122 59.411 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 -0.449 7.683 8.250 0.009 0.123 0.438 28 K N -0.548 119.833 120.400 -0.033 0.000 2.280 28 K HA -0.165 4.401 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 2.748 59.070 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 -0.707 7.472 8.250 -0.118 0.000 0.457 29 F N -0.381 119.589 119.950 0.033 0.000 2.128 29 F HA -0.217 4.325 4.527 0.024 0.000 0.295 29 F C 2.172 177.964 175.800 -0.012 0.000 1.100 29 F CA 1.025 59.032 58.000 0.011 0.000 1.260 29 F CB -0.773 38.239 39.000 0.019 0.000 1.009 29 F HN -0.334 7.843 8.300 0.071 0.165 0.476 30 H N -0.489 118.626 119.070 0.076 0.000 2.489 30 H HA -0.342 4.214 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 3.476 59.523 56.048 -0.000 0.000 1.305 30 H CB 0.419 30.139 29.762 -0.071 0.000 1.386 30 H HN -0.442 7.954 8.280 0.194 0.000 0.551 31 E N -2.776 117.552 120.200 0.212 0.000 2.190 31 E HA -0.173 4.259 4.350 0.138 0.000 0.191 31 E C 1.108 177.771 176.600 0.105 0.000 0.978 31 E CA 2.179 58.660 56.400 0.136 0.000 0.839 31 E CB 0.532 30.288 29.700 0.092 0.000 0.787 31 E HN -0.557 7.786 8.360 0.200 0.137 0.473 32 L N -4.037 117.253 121.223 0.113 0.000 2.509 32 L HA 0.051 4.428 4.340 0.063 0.000 0.222 32 L C 1.247 178.138 176.870 0.036 0.000 1.123 32 L CA 1.708 56.593 54.840 0.076 0.000 0.856 32 L CB 0.383 42.503 42.059 0.102 0.000 0.985 32 L HN -0.580 7.650 8.230 0.153 0.092 0.456 33 I N -7.500 113.085 120.570 0.025 0.000 4.139 33 I HA 0.158 4.311 4.170 -0.028 0.000 0.320 33 I C -0.380 175.726 176.117 -0.017 0.000 1.290 33 I CA -0.318 60.967 61.300 -0.026 0.000 1.253 33 I CB 1.066 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 2.950 123.366 120.400 0.026 0.000 2.312 34 K HA -0.050 4.281 4.320 0.019 0.000 0.287 34 K C -0.673 175.958 176.600 0.050 0.000 1.062 34 K CA 0.086 56.407 56.287 0.057 0.000 0.934 34 K CB 0.145 32.762 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