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 2hm5_8_A DATA FIRST_RESID 1 DATA SEQUENCE GSQITGTcPS GcSGDcYPEc PPGccGQVNL N 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.547 116.249 115.700 0.003 0.000 2.430 2 S HA 0.333 4.805 4.470 0.003 0.000 0.289 2 S C -0.839 173.764 174.600 0.004 0.000 1.143 2 S CA -0.370 57.832 58.200 0.003 0.000 1.067 2 S CB 1.029 64.231 63.200 0.003 0.000 0.964 2 S HN 0.042 8.354 8.310 0.003 0.000 0.485 3 Q N 5.284 125.087 119.800 0.004 0.000 2.421 3 Q HA 0.211 4.554 4.340 0.005 0.000 0.280 3 Q C -0.837 175.166 176.000 0.004 0.000 1.085 3 Q CA -0.033 55.773 55.803 0.005 0.000 0.807 3 Q CB 1.314 30.056 28.738 0.006 0.000 1.405 3 Q HN 0.135 8.407 8.270 0.004 0.000 0.419 4 I N 0.966 121.539 120.570 0.004 0.000 3.081 4 I HA 0.076 4.247 4.170 0.003 0.000 0.274 4 I C -0.132 175.987 176.117 0.003 0.000 1.178 4 I CA 0.593 61.895 61.300 0.003 0.000 1.460 4 I CB 0.263 38.264 38.000 0.003 0.000 1.137 4 I HN 0.224 8.437 8.210 0.005 0.000 0.443 5 T N 0.541 115.099 114.554 0.005 0.000 2.922 5 T HA 0.092 4.444 4.350 0.003 0.000 0.285 5 T C -0.295 174.409 174.700 0.008 0.000 1.005 5 T CA -0.842 61.261 62.100 0.006 0.000 1.061 5 T CB 1.320 70.193 68.868 0.009 0.000 1.007 5 T HN -0.777 7.467 8.240 0.006 0.000 0.502 6 G N 3.334 112.138 108.800 0.008 0.000 2.766 6 G HA2 0.168 4.134 3.960 0.009 0.000 0.206 6 G HA3 0.168 4.132 3.960 0.007 0.000 0.206 6 G C 0.485 175.395 174.900 0.015 0.000 2.072 6 G CA -0.136 44.970 45.100 0.010 0.000 0.798 6 G HN 0.543 8.836 8.290 0.006 0.000 0.703 7 T N 0.271 114.835 114.554 0.017 0.000 2.852 7 T HA 0.104 4.472 4.350 0.029 0.000 0.256 7 T C 0.639 175.363 174.700 0.040 0.000 1.038 7 T CA 1.443 63.559 62.100 0.027 0.000 1.141 7 T CB 0.201 69.084 68.868 0.025 0.000 0.869 7 T HN -0.130 8.117 8.240 0.012 0.000 0.439 8 c N 4.382 122.997 118.600 0.024 0.000 2.610 8 c HA 0.200 4.797 4.570 0.045 0.000 0.382 8 c C -1.678 172.428 174.090 0.028 0.000 1.287 8 c CA -1.873 54.467 56.329 0.019 0.000 1.640 8 c CB -2.164 40.329 42.510 -0.028 0.000 2.335 8 c HN 0.166 8.403 8.230 0.012 0.000 0.577 9 P HA 0.149 4.594 4.420 0.041 0.000 0.289 9 P C 0.864 178.192 177.300 0.047 0.000 1.299 9 P CA -0.972 62.165 63.100 0.061 0.000 0.766 9 P CB 1.109 32.862 31.700 0.089 0.000 1.226 10 S N 0.280 116.006 115.700 0.043 0.000 2.374 10 S HA -0.387 4.093 4.470 0.018 0.000 0.227 10 S C 2.420 177.048 174.600 0.046 0.000 1.037 10 S CA 4.473 62.693 58.200 0.033 0.000 1.024 10 S CB -0.181 63.037 63.200 0.030 0.000 0.861 10 S HN 0.473 8.809 8.310 0.044 0.000 0.456 11 G N 0.187 109.043 108.800 0.094 0.000 2.507 11 G HA2 -0.331 3.697 3.960 0.113 0.000 0.221 11 G HA3 -0.331 3.776 3.960 0.245 0.000 0.221 11 G C 1.054 176.023 174.900 0.115 0.000 1.119 11 G CA 1.758 46.952 45.100 0.157 0.000 0.751 11 G HN 0.148 8.488 8.290 0.097 0.008 0.574 12 c N -1.389 117.216 118.600 0.007 0.000 2.457 12 c HA 0.135 4.596 4.570 -0.479 -0.179 0.278 12 c C 1.137 175.147 174.090 -0.135 0.000 1.309 12 c CA 1.345 57.532 56.329 -0.237 0.000 1.735 12 c CB -1.549 40.802 42.510 -0.265 0.000 1.992 12 c HN -0.218 7.905 8.230 0.061 0.143 0.493 13 S N -0.479 115.187 115.700 -0.058 0.000 2.368 13 S HA -0.189 4.249 4.470 -0.054 0.000 0.224 13 S C 2.009 176.591 174.600 -0.031 0.000 1.029 13 S CA 2.599 60.774 58.200 -0.041 0.000 0.988 13 S CB -0.002 63.186 63.200 -0.019 0.000 0.838 13 S HN -0.380 7.806 8.310 -0.030 0.105 0.462 14 G N 2.037 110.830 108.800 -0.011 0.000 2.572 14 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.214 14 G HA3 -0.092 3.876 3.960 0.014 0.000 0.214 14 G C -0.840 174.061 174.900 0.002 0.000 1.246 14 G CA 0.363 45.463 45.100 0.001 0.000 0.835 14 G HN 0.156 8.445 8.290 -0.001 0.000 0.551 15 D N 2.184 122.604 120.400 0.032 0.000 2.374 15 D HA 0.048 4.712 4.640 0.039 0.000 0.240 15 D C -1.155 175.143 176.300 -0.004 0.000 1.229 15 D CA -0.357 53.678 54.000 0.060 0.000 0.895 15 D CB -0.528 40.355 40.800 0.139 0.000 1.046 15 D HN -0.266 8.073 8.370 0.052 0.061 0.498 16 c N 6.651 125.218 118.600 -0.056 0.000 2.645 16 c HA -0.098 4.286 4.570 -0.310 0.000 0.451 16 c C -0.702 173.325 174.090 -0.106 0.000 1.018 16 c CA -0.712 55.522 56.329 -0.159 0.000 1.180 16 c CB -2.895 39.554 42.510 -0.101 0.000 1.563 16 c HN 0.351 8.568 8.230 -0.022 0.000 0.551 17 Y N 4.409 124.709 120.300 -0.000 0.000 2.357 17 Y HA 0.142 4.692 4.550 -0.000 0.000 0.340 17 Y C -1.039 174.861 175.900 -0.000 0.000 1.260 17 Y CA -2.710 55.389 58.100 -0.000 0.000 1.425 17 Y CB -1.485 36.975 38.460 -0.000 0.000 1.326 17 Y HN -0.445 7.414 8.280 -0.658 0.027 0.580 18 P HA -0.234 4.213 4.420 0.044 0.000 0.216 18 P C -0.128 177.232 177.300 0.100 0.000 1.153 18 P CA 1.699 64.856 63.100 0.095 0.000 0.858 18 P CB 0.322 32.073 31.700 0.086 0.000 0.789 19 E N -4.345 115.986 120.200 0.218 0.000 2.516 19 E HA -0.075 4.337 4.350 0.103 0.000 0.199 19 E C -0.048 176.624 176.600 0.121 0.000 1.069 19 E CA -0.260 56.249 56.400 0.182 0.000 0.876 19 E CB -0.628 29.199 29.700 0.211 0.000 0.843 19 E HN -0.038 8.525 8.360 0.338 0.000 0.530 20 c N 1.965 120.532 118.600 -0.055 0.000 2.651 20 c HA 0.007 4.473 4.570 -0.174 0.000 0.410 20 c C -1.923 172.106 174.090 -0.100 0.000 1.372 20 c CA -1.188 55.002 56.329 -0.233 0.000 1.707 20 c CB -1.788 40.404 42.510 -0.530 0.000 2.501 20 c HN -0.574 7.426 8.230 -0.071 0.188 0.598 21 P HA 0.020 4.430 4.420 -0.017 0.000 0.264 21 P C -2.418 174.855 177.300 -0.045 0.000 1.179 21 P CA -0.959 62.122 63.100 -0.033 0.000 0.763 21 P CB -0.054 31.634 31.700 -0.021 0.000 0.806 22 P HA -0.179 4.220 4.420 -0.035 0.000 0.263 22 P C 0.489 177.769 177.300 -0.033 0.000 1.168 22 P CA 1.207 64.289 63.100 -0.031 0.000 0.759 22 P CB 0.136 31.824 31.700 -0.019 0.000 0.782 23 G N 1.077 109.855 108.800 -0.036 0.000 2.180 23 G HA2 -0.343 3.598 3.960 -0.033 0.000 0.263 23 G HA3 -0.343 3.602 3.960 -0.026 0.000 0.263 23 G C 0.021 174.897 174.900 -0.040 0.000 0.989 23 G CA 0.856 45.936 45.100 -0.033 0.000 0.692 23 G HN 0.346 8.614 8.290 -0.037 0.000 0.526 24 c N -1.201 117.366 118.600 -0.055 0.000 2.505 24 c HA -0.031 4.511 4.570 -0.045 0.000 0.279 24 c C 0.343 174.388 174.090 -0.074 0.000 1.316 24 c CA 0.510 56.801 56.329 -0.062 0.000 1.720 24 c CB -0.293 42.171 42.510 -0.076 0.000 2.050 24 c HN -0.279 7.845 8.230 -0.061 0.069 0.493 25 c N -0.932 117.612 118.600 -0.094 0.000 2.466 25 c HA 0.081 4.667 4.570 -0.091 -0.071 0.379 25 c C -0.615 173.439 174.090 -0.059 0.000 1.251 25 c CA -2.384 53.889 56.329 -0.093 0.000 2.263 25 c CB 0.809 43.242 42.510 -0.128 0.000 2.511 25 c HN -0.138 8.032 8.230 -0.100 0.000 0.573 26 G N 3.747 112.520 108.800 -0.046 0.000 4.485 26 G HA2 0.114 4.056 3.960 -0.031 0.000 0.238 26 G HA3 0.114 4.058 3.960 -0.027 0.000 0.238 26 G C -0.968 173.918 174.900 -0.024 0.000 1.216 26 G CA 0.320 45.401 45.100 -0.031 0.000 0.611 26 G HN -0.407 7.854 8.290 -0.048 0.000 0.422 27 Q N -0.108 119.679 119.800 -0.023 0.000 2.515 27 Q HA -0.171 4.162 4.340 -0.013 0.000 0.212 27 Q C -0.086 175.907 176.000 -0.011 0.000 0.970 27 Q CA 0.996 56.790 55.803 -0.015 0.000 0.941 27 Q CB -0.210 28.521 28.738 -0.012 0.000 0.998 27 Q HN -0.004 8.249 8.270 -0.029 0.000 0.518 28 V N 0.143 120.049 119.914 -0.012 0.000 2.112 28 V HA 0.065 4.181 4.120 -0.007 0.000 0.271 28 V C -1.645 174.444 176.094 -0.008 0.000 1.465 28 V CA -0.541 61.754 62.300 -0.009 0.000 1.419 28 V CB -1.705 30.112 31.823 -0.010 0.000 1.409 28 V HN -0.408 7.666 8.190 -0.016 0.106 0.495 29 N N 4.285 122.981 118.700 -0.007 0.000 3.049 29 N HA 0.032 4.769 4.740 -0.006 0.000 0.244 29 N C -2.012 173.495 175.510 -0.005 0.000 1.203 29 N CA 0.771 53.817 53.050 -0.006 0.000 0.945 29 N CB 2.125 40.607 38.487 -0.008 0.000 1.616 29 N HN -0.629 7.691 8.380 -0.007 0.056 0.505 30 L N 2.011 123.232 121.223 -0.004 0.000 3.036 30 L HA 0.220 4.559 4.340 -0.002 0.000 0.237 30 L C -0.563 176.306 176.870 -0.002 0.000 1.319 30 L CA 0.088 54.927 54.840 -0.002 0.000 1.112 30 L CB -0.551 41.506 42.059 -0.002 0.000 1.480 30 L HN 0.233 8.460 8.230 -0.004 0.000 0.506 31 N N 0.000 118.698 118.700 -0.003 0.000 1.763 31 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 31 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 31 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 31 N HN 0.000 8.288 8.380 -0.004 0.090 0.667