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 1w5j_1_A DATA FIRST_RESID 2 DATA SEQUENCE RMRQIEDRLE EILSKLYHIC NELARIRRLL GER 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 M N 1.587 121.188 119.600 0.001 0.000 2.144 3 M HA -0.109 4.372 4.480 0.002 0.000 0.260 3 M C 1.961 178.262 176.300 0.002 0.000 1.067 3 M CA 2.029 57.330 55.300 0.001 0.000 1.095 3 M CB -0.266 32.335 32.600 0.002 0.000 1.365 3 M HN 0.564 nan 8.290 nan 0.000 0.406 4 R N 0.173 120.675 120.500 0.002 0.000 2.096 4 R HA -0.103 4.238 4.340 0.002 0.000 0.235 4 R C 1.990 178.292 176.300 0.003 0.000 1.127 4 R CA 2.017 58.119 56.100 0.003 0.000 0.968 4 R CB -0.735 29.567 30.300 0.003 0.000 0.861 4 R HN 0.674 nan 8.270 nan 0.000 0.440 5 Q N -0.474 119.327 119.800 0.002 0.000 2.084 5 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 5 Q C 2.223 178.224 176.000 0.001 0.000 0.978 5 Q CA 1.790 57.594 55.803 0.001 0.000 0.844 5 Q CB -0.183 28.556 28.738 0.001 0.000 0.898 5 Q HN 0.360 nan 8.270 nan 0.000 0.426 6 I N 0.893 121.463 120.570 0.001 0.000 2.226 6 I HA -0.284 3.887 4.170 0.002 0.000 0.245 6 I C 2.031 178.149 176.117 0.001 0.000 1.100 6 I CA 1.346 62.647 61.300 0.000 0.000 1.374 6 I CB -0.157 37.843 38.000 -0.000 0.000 1.057 6 I HN 0.236 nan 8.210 nan 0.000 0.413 7 E N 0.531 120.732 120.200 0.003 0.000 2.072 7 E HA -0.217 4.134 4.350 0.002 0.000 0.191 7 E C 1.708 178.313 176.600 0.007 0.000 0.985 7 E CA 1.258 57.661 56.400 0.005 0.000 0.801 7 E CB -0.058 29.646 29.700 0.006 0.000 0.750 7 E HN 0.436 nan 8.360 nan 0.000 0.452 8 D N 0.306 120.710 120.400 0.006 0.000 2.144 8 D HA -0.156 4.485 4.640 0.002 0.000 0.199 8 D C 1.934 178.237 176.300 0.006 0.000 0.984 8 D CA 0.861 54.865 54.000 0.007 0.000 0.834 8 D CB -0.134 40.669 40.800 0.005 0.000 0.955 8 D HN -0.050 nan 8.370 nan 0.000 0.465 9 R N 0.799 121.300 120.500 0.002 0.000 2.083 9 R HA -0.042 4.299 4.340 0.002 0.000 0.237 9 R C 2.292 178.590 176.300 -0.002 0.000 1.137 9 R CA 0.966 57.066 56.100 -0.000 0.000 0.951 9 R CB -0.824 29.475 30.300 -0.002 0.000 0.851 9 R HN 0.185 nan 8.270 nan 0.000 0.434 10 L N 0.225 121.447 121.223 -0.002 0.000 2.012 10 L HA -0.196 4.145 4.340 0.002 0.000 0.210 10 L C 2.314 179.184 176.870 -0.001 0.000 1.073 10 L CA 1.992 56.829 54.840 -0.005 0.000 0.748 10 L CB -0.484 41.573 42.059 -0.003 0.000 0.891 10 L HN 0.361 nan 8.230 nan 0.000 0.431 11 E N -0.110 120.096 120.200 0.011 0.000 2.106 11 E HA -0.227 4.124 4.350 0.002 0.000 0.192 11 E C 2.006 178.621 176.600 0.025 0.000 0.984 11 E CA 1.167 57.583 56.400 0.026 0.000 0.806 11 E CB -0.084 29.634 29.700 0.031 0.000 0.750 11 E HN 0.561 nan 8.360 nan 0.000 0.458 12 E N 0.750 120.958 120.200 0.014 0.000 2.153 12 E HA -0.151 4.200 4.350 0.002 0.000 0.194 12 E C 2.058 178.659 176.600 0.002 0.000 0.988 12 E CA 0.664 57.070 56.400 0.011 0.000 0.811 12 E CB -0.076 29.627 29.700 0.005 0.000 0.746 12 E HN 0.262 nan 8.360 nan 0.000 0.466 13 I N 0.528 121.091 120.570 -0.011 0.000 2.226 13 I HA -0.252 3.919 4.170 0.002 0.000 0.245 13 I C 2.020 178.098 176.117 -0.063 0.000 1.100 13 I CA 0.570 61.851 61.300 -0.031 0.000 1.374 13 I CB -0.010 37.969 38.000 -0.035 0.000 1.057 13 I HN 0.140 nan 8.210 nan 0.000 0.413 14 L N 0.007 121.187 121.223 -0.071 0.000 2.046 14 L HA -0.214 4.127 4.340 0.002 0.000 0.208 14 L C 2.734 179.550 176.870 -0.090 0.000 1.077 14 L CA 1.785 56.526 54.840 -0.164 0.000 0.747 14 L CB -1.275 40.752 42.059 -0.054 0.000 0.896 14 L HN 0.210 nan 8.230 nan 0.000 0.432 15 S N -0.829 114.909 115.700 0.063 0.000 2.359 15 S HA -0.257 4.214 4.470 0.002 0.000 0.224 15 S C 2.153 176.823 174.600 0.116 0.000 1.035 15 S CA 1.728 60.017 58.200 0.147 0.000 1.018 15 S CB -0.101 63.153 63.200 0.089 0.000 0.876 15 S HN 0.312 nan 8.310 nan 0.000 0.448 16 K N 1.085 121.514 120.400 0.048 0.000 2.057 16 K HA 0.103 4.424 4.320 0.002 0.000 0.207 16 K C 1.998 178.636 176.600 0.063 0.000 1.049 16 K CA 1.405 57.731 56.287 0.066 0.000 0.931 16 K CB -0.725 31.795 32.500 0.034 0.000 0.714 16 K HN 0.458 nan 8.250 nan 0.000 0.440 17 L N -0.594 120.600 121.223 -0.049 0.000 2.093 17 L HA -0.160 4.181 4.340 0.002 0.000 0.208 17 L C 2.078 178.894 176.870 -0.090 0.000 1.085 17 L CA 1.338 56.108 54.840 -0.116 0.000 0.755 17 L CB -0.401 41.520 42.059 -0.230 0.000 0.904 17 L HN 0.241 nan 8.230 nan 0.000 0.435 18 Y N -1.530 118.800 120.300 0.051 0.000 2.224 18 Y HA -0.310 4.240 4.550 0.000 0.000 0.289 18 Y C 2.809 178.752 175.900 0.071 0.000 1.146 18 Y CA 1.472 59.600 58.100 0.047 0.000 1.182 18 Y CB -0.302 38.185 38.460 0.046 0.000 0.983 18 Y HN 0.253 nan 8.280 nan 0.000 0.524 19 H N 0.480 119.635 119.070 0.142 0.000 2.321 19 H HA -0.180 4.377 4.556 0.001 0.000 0.300 19 H C 2.176 177.533 175.328 0.050 0.000 1.087 19 H CA 1.956 58.052 56.048 0.081 0.000 1.319 19 H CB -0.196 29.599 29.762 0.055 0.000 1.379 19 H HN 0.309 nan 8.280 nan 0.000 0.501 20 I N 0.366 120.911 120.570 -0.041 0.000 2.194 20 I HA -0.369 3.802 4.170 0.002 0.000 0.246 20 I C 2.900 178.962 176.117 -0.092 0.000 1.093 20 I CA 1.216 62.451 61.300 -0.109 0.000 1.355 20 I CB -0.497 37.484 38.000 -0.032 0.000 1.046 20 I HN 0.395 nan 8.210 nan 0.000 0.413 21 C N 0.602 119.887 119.300 -0.026 0.000 2.453 21 C HA -0.125 4.337 4.460 0.002 0.000 0.277 21 C C 2.632 177.614 174.990 -0.012 0.000 1.262 21 C CA 0.693 59.711 59.018 0.000 0.000 1.718 21 C CB -1.425 26.352 27.740 0.061 0.000 2.031 21 C HN 0.548 nan 8.230 nan 0.000 0.480 22 N N 1.025 119.718 118.700 -0.011 0.000 2.061 22 N HA -0.129 4.612 4.740 0.002 0.000 0.193 22 N C 1.675 177.137 175.510 -0.080 0.000 1.030 22 N CA 1.294 54.327 53.050 -0.029 0.000 0.856 22 N CB -0.510 37.976 38.487 -0.002 0.000 1.023 22 N HN 0.544 nan 8.380 nan 0.000 0.424 23 E N 0.818 120.914 120.200 -0.174 0.000 2.077 23 E HA -0.087 4.264 4.350 0.002 0.000 0.193 23 E C 2.281 178.829 176.600 -0.088 0.000 0.989 23 E CA 0.489 56.791 56.400 -0.164 0.000 0.800 23 E CB -0.321 29.223 29.700 -0.261 0.000 0.746 23 E HN 0.408 nan 8.360 nan 0.000 0.452 24 L N 0.299 121.479 121.223 -0.072 0.000 2.093 24 L HA -0.109 4.232 4.340 0.002 0.000 0.208 24 L C 2.539 179.393 176.870 -0.028 0.000 1.085 24 L CA 1.051 55.865 54.840 -0.042 0.000 0.755 24 L CB -0.516 41.524 42.059 -0.032 0.000 0.904 24 L HN 0.039 nan 8.230 nan 0.000 0.435 25 A N -0.014 122.791 122.820 -0.024 0.000 1.933 25 A HA -0.231 4.090 4.320 0.002 0.000 0.218 25 A C 2.458 180.034 177.584 -0.014 0.000 1.175 25 A CA 1.599 53.628 52.037 -0.012 0.000 0.628 25 A CB -0.543 18.454 19.000 -0.004 0.000 0.814 25 A HN 0.309 nan 8.150 nan 0.000 0.444 26 R N -0.449 120.038 120.500 -0.021 0.000 2.081 26 R HA -0.075 4.266 4.340 0.002 0.000 0.235 26 R C 1.961 178.252 176.300 -0.015 0.000 1.131 26 R CA 1.600 57.690 56.100 -0.017 0.000 0.960 26 R CB -0.386 29.902 30.300 -0.019 0.000 0.856 26 R HN 0.576 nan 8.270 nan 0.000 0.436 27 I N 0.127 120.685 120.570 -0.020 0.000 2.163 27 I HA -0.328 3.843 4.170 0.002 0.000 0.243 27 I C 2.732 178.842 176.117 -0.011 0.000 1.085 27 I CA 1.366 62.657 61.300 -0.016 0.000 1.347 27 I CB -0.294 37.694 38.000 -0.019 0.000 1.044 27 I HN 0.220 nan 8.210 nan 0.000 0.408 28 R N 0.418 120.912 120.500 -0.011 0.000 2.083 28 R HA -0.229 4.112 4.340 0.002 0.000 0.237 28 R C 2.693 178.990 176.300 -0.006 0.000 1.137 28 R CA 2.012 58.107 56.100 -0.007 0.000 0.951 28 R CB -0.220 30.076 30.300 -0.006 0.000 0.851 28 R HN 0.123 nan 8.270 nan 0.000 0.434 29 R N 0.392 120.889 120.500 -0.006 0.000 2.092 29 R HA 0.016 4.357 4.340 0.002 0.000 0.231 29 R C 2.281 178.579 176.300 -0.004 0.000 1.119 29 R CA 1.496 57.594 56.100 -0.004 0.000 0.970 29 R CB -1.029 29.269 30.300 -0.004 0.000 0.864 29 R HN 0.415 nan 8.270 nan 0.000 0.440 30 L N 0.396 121.617 121.223 -0.005 0.000 2.046 30 L HA -0.042 4.299 4.340 0.002 0.000 0.208 30 L C 2.739 179.607 176.870 -0.003 0.000 1.077 30 L CA 1.658 56.496 54.840 -0.004 0.000 0.747 30 L CB -0.534 41.522 42.059 -0.004 0.000 0.896 30 L HN 0.231 nan 8.230 nan 0.000 0.432 31 L N -0.285 120.936 121.223 -0.004 0.000 2.083 31 L HA -0.129 4.212 4.340 0.002 0.000 0.209 31 L C 2.559 179.428 176.870 -0.002 0.000 1.083 31 L CA 1.320 56.158 54.840 -0.003 0.000 0.752 31 L CB -1.025 41.032 42.059 -0.004 0.000 0.899 31 L HN 0.344 nan 8.230 nan 0.000 0.433 32 G N 0.021 108.820 108.800 -0.002 0.000 2.534 32 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 32 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 32 G C 1.184 176.083 174.900 -0.001 0.000 1.128 32 G CA 0.489 45.588 45.100 -0.002 0.000 0.784 32 G HN 0.643 nan 8.290 nan 0.000 0.542 33 E N -0.012 120.188 120.200 -0.001 0.000 2.476 33 E HA 0.230 4.581 4.350 0.002 0.000 0.196 33 E C 0.924 177.523 176.600 -0.001 0.000 1.029 33 E CA -0.641 55.759 56.400 -0.001 0.000 0.896 33 E CB 0.297 29.997 29.700 -0.001 0.000 1.012 33 E HN 0.216 nan 8.360 nan 0.000 0.475 34 R N 0.000 120.499 120.500 -0.001 0.000 2.786 34 R HA 0.000 4.341 4.340 0.002 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535