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 1dsk_1_A DATA FIRST_RESID 59 DATA SEQUENCE AIIRILQQLL FIHFRIGCRH SRIGVTRQ 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 59 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 59 A C 0.000 177.582 177.584 -0.003 0.000 1.274 59 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 59 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 60 I N 1.303 121.871 120.570 -0.003 0.000 2.315 60 I HA -0.266 3.903 4.170 -0.003 0.000 0.251 60 I C 0.142 176.257 176.117 -0.004 0.000 1.125 60 I CA 2.450 63.748 61.300 -0.004 0.000 1.392 60 I CB -0.096 37.901 38.000 -0.004 0.000 1.065 60 I HN 0.011 8.219 8.210 -0.004 0.000 0.424 61 I N -6.970 113.597 120.570 -0.005 0.000 3.605 61 I HA -0.182 3.981 4.170 -0.012 0.000 0.301 61 I C -0.072 176.047 176.117 0.003 0.000 1.267 61 I CA 1.618 62.914 61.300 -0.007 0.000 1.236 61 I CB -1.954 36.039 38.000 -0.012 0.000 1.010 61 I HN -0.174 8.013 8.210 -0.005 0.020 0.491 62 R N -1.125 119.380 120.500 0.009 0.000 2.622 62 R HA 0.243 4.611 4.340 0.046 0.000 0.180 62 R C 1.783 178.095 176.300 0.021 0.000 0.813 62 R CA 0.685 56.799 56.100 0.024 0.000 1.049 62 R CB 1.543 31.851 30.300 0.012 0.000 1.438 62 R HN -0.072 7.973 8.270 0.004 0.227 0.636 63 I N 0.851 121.425 120.570 0.006 0.000 2.099 63 I HA -0.461 3.707 4.170 -0.004 0.000 0.239 63 I C 2.481 178.601 176.117 0.004 0.000 1.066 63 I CA 4.811 66.112 61.300 0.001 0.000 1.324 63 I CB -0.095 37.904 38.000 -0.003 0.000 1.037 63 I HN 0.309 8.520 8.210 0.003 0.000 0.401 64 L N -2.072 119.153 121.223 0.003 0.000 2.131 64 L HA -0.407 3.929 4.340 -0.006 0.000 0.210 64 L C 2.124 178.996 176.870 0.004 0.000 1.092 64 L CA 2.978 57.817 54.840 -0.003 0.000 0.759 64 L CB -0.895 41.160 42.059 -0.007 0.000 0.903 64 L HN -0.550 7.681 8.230 0.001 0.000 0.435 65 Q N -2.496 117.319 119.800 0.026 0.000 2.364 65 Q HA -0.307 4.046 4.340 0.023 0.000 0.209 65 Q C 2.630 178.740 176.000 0.182 0.000 0.977 65 Q CA 2.706 58.556 55.803 0.078 0.000 0.885 65 Q CB -1.213 27.581 28.738 0.094 0.000 0.941 65 Q HN 0.350 8.533 8.270 0.021 0.100 0.464 66 Q N -0.491 119.366 119.800 0.094 0.000 2.224 66 Q HA -0.262 4.127 4.340 0.080 0.000 0.203 66 Q C 2.205 178.238 176.000 0.055 0.000 0.970 66 Q CA 2.854 58.692 55.803 0.058 0.000 0.865 66 Q CB 0.010 28.739 28.738 -0.015 0.000 0.922 66 Q HN -0.274 7.853 8.270 0.047 0.170 0.445 67 L N -1.400 119.822 121.223 -0.002 0.000 2.145 67 L HA -0.181 4.096 4.340 -0.105 0.000 0.201 67 L C 1.647 178.386 176.870 -0.217 0.000 1.075 67 L CA 2.703 57.475 54.840 -0.113 0.000 0.773 67 L CB 0.187 42.176 42.059 -0.117 0.000 0.936 67 L HN -0.288 7.800 8.230 0.002 0.143 0.451 68 L N -1.687 119.464 121.223 -0.121 0.000 2.187 68 L HA -0.355 3.869 4.340 -0.194 0.000 0.213 68 L C 2.548 179.410 176.870 -0.013 0.000 1.100 68 L CA 2.646 57.422 54.840 -0.107 0.000 0.765 68 L CB -0.797 41.219 42.059 -0.072 0.000 0.904 68 L HN 0.285 8.370 8.230 -0.059 0.110 0.437 69 F N -0.456 119.462 119.950 -0.054 0.000 2.120 69 F HA -0.467 4.108 4.527 0.080 0.000 0.300 69 F C 1.934 177.787 175.800 0.089 0.000 1.095 69 F CA 4.554 62.575 58.000 0.036 0.000 1.249 69 F CB -0.159 38.846 39.000 0.008 0.000 0.995 69 F HN 0.279 8.552 8.300 0.191 0.141 0.480 70 I N -1.799 118.885 120.570 0.191 0.000 2.202 70 I HA -0.548 3.738 4.170 0.194 0.000 0.242 70 I C 1.981 178.241 176.117 0.238 0.000 1.091 70 I CA 2.382 63.778 61.300 0.160 0.000 1.368 70 I CB -1.535 36.507 38.000 0.070 0.000 1.058 70 I HN -0.288 7.873 8.210 0.113 0.116 0.410 71 H N -0.746 118.386 119.070 0.104 0.000 2.491 71 H HA -0.308 4.269 4.556 0.035 0.000 0.290 71 H C 2.423 177.796 175.328 0.074 0.000 1.050 71 H CA 2.035 58.123 56.048 0.066 0.000 1.309 71 H CB 0.075 29.871 29.762 0.057 0.000 1.392 71 H HN -0.719 7.496 8.280 -0.108 0.000 0.554 72 F N 0.224 120.199 119.950 0.042 0.000 2.179 72 F HA -0.195 4.300 4.527 -0.052 0.000 0.292 72 F C 0.697 176.473 175.800 -0.039 0.000 1.089 72 F CA 1.925 59.892 58.000 -0.055 0.000 1.295 72 F CB 0.519 39.414 39.000 -0.175 0.000 1.041 72 F HN 0.106 8.432 8.300 0.292 0.149 0.487 73 R N 0.634 121.174 120.500 0.068 0.000 2.088 73 R HA -0.392 3.904 4.340 -0.074 0.000 0.232 73 R C 2.497 178.772 176.300 -0.040 0.000 1.136 73 R CA 3.938 60.044 56.100 0.009 0.000 0.926 73 R CB -0.042 30.346 30.300 0.148 0.000 0.837 73 R HN 0.137 8.357 8.270 0.210 0.176 0.429 74 I N -3.492 117.090 120.570 0.021 0.000 2.399 74 I HA -0.394 3.780 4.170 0.007 0.000 0.254 74 I C 1.472 177.546 176.117 -0.071 0.000 1.146 74 I CA 2.691 63.991 61.300 0.000 0.000 1.412 74 I CB -0.466 37.558 38.000 0.040 0.000 1.076 74 I HN 0.116 8.375 8.210 0.082 0.000 0.432 75 G N -1.084 107.633 108.800 -0.139 0.000 2.456 75 G HA2 -0.123 3.667 3.960 -0.283 0.000 0.213 75 G HA3 -0.123 3.658 3.960 -0.297 0.000 0.213 75 G C 0.988 175.649 174.900 -0.399 0.000 1.215 75 G CA 1.597 46.521 45.100 -0.292 0.000 0.805 75 G HN -0.754 7.329 8.290 -0.103 0.145 0.537 76 C N 1.580 120.647 119.300 -0.389 0.000 2.421 76 C HA -0.190 4.188 4.460 -0.138 0.000 0.296 76 C C 1.481 176.490 174.990 0.031 0.000 1.470 76 C CA 3.084 61.966 59.018 -0.227 0.000 1.779 76 C CB -0.878 26.596 27.740 -0.442 0.000 1.715 76 C HN 0.414 8.246 8.230 -0.490 0.105 0.564 77 R N -0.292 120.220 120.500 0.020 0.000 2.200 77 R HA -0.186 4.175 4.340 0.034 0.000 0.208 77 R C 2.414 178.791 176.300 0.130 0.000 1.033 77 R CA 2.502 58.635 56.100 0.055 0.000 1.000 77 R CB -0.251 30.061 30.300 0.020 0.000 0.906 77 R HN -0.241 7.858 8.270 -0.070 0.129 0.462 78 H N -1.124 117.910 119.070 -0.060 0.000 2.492 78 H HA -0.202 4.333 4.556 -0.035 0.000 0.296 78 H C 0.599 175.904 175.328 -0.039 0.000 1.095 78 H CA 2.044 58.065 56.048 -0.045 0.000 1.281 78 H CB -0.147 29.587 29.762 -0.047 0.000 1.374 78 H HN -0.010 8.286 8.280 0.261 0.140 0.545 79 S N -1.614 113.982 115.700 -0.173 0.000 2.779 79 S HA -0.020 4.361 4.470 -0.148 0.000 0.235 79 S C -1.071 173.459 174.600 -0.117 0.000 0.764 79 S CA 0.193 58.250 58.200 -0.238 0.000 1.050 79 S CB 0.261 63.181 63.200 -0.466 0.000 1.485 79 S HN -0.671 7.634 8.310 0.098 0.064 0.485 80 R N 1.271 121.751 120.500 -0.033 0.000 2.955 80 R HA -0.440 3.979 4.340 -0.003 -0.081 0.239 80 R C 0.169 176.454 176.300 -0.024 0.000 0.848 80 R CA 1.342 57.433 56.100 -0.016 0.000 0.586 80 R CB -1.771 28.518 30.300 -0.017 0.000 1.098 80 R HN -0.531 7.624 8.270 -0.002 0.113 0.499 81 I N -0.992 119.570 120.570 -0.014 0.000 2.530 81 I HA -0.298 3.859 4.170 -0.022 0.000 0.257 81 I C 1.423 177.533 176.117 -0.012 0.000 1.179 81 I CA 1.153 62.445 61.300 -0.013 0.000 1.440 81 I CB -0.730 37.279 38.000 0.015 0.000 1.087 81 I HN 0.370 8.590 8.210 0.017 0.000 0.440 82 G N -0.716 108.075 108.800 -0.016 0.000 2.657 82 G HA2 -0.360 3.607 3.960 0.011 0.000 0.224 82 G HA3 -0.360 3.605 3.960 0.008 0.000 0.224 82 G C 0.797 175.706 174.900 0.016 0.000 1.086 82 G CA 2.128 47.231 45.100 0.005 0.000 0.730 82 G HN 0.259 8.461 8.290 -0.024 0.074 0.602 83 V N -1.028 118.891 119.914 0.008 0.000 2.343 83 V HA -0.289 3.838 4.120 0.012 0.000 0.247 83 V C 0.978 177.082 176.094 0.016 0.000 1.051 83 V CA 2.300 64.606 62.300 0.009 0.000 1.036 83 V CB 0.225 32.048 31.823 0.001 0.000 0.654 83 V HN -0.574 7.532 8.190 -0.001 0.083 0.451 84 T N -4.647 109.918 114.554 0.018 0.000 5.285 84 T HA -0.198 4.174 4.350 0.036 0.000 0.266 84 T C -0.861 173.853 174.700 0.023 0.000 2.219 84 T CA 1.327 63.442 62.100 0.026 0.000 3.806 84 T CB -0.437 68.444 68.868 0.022 0.000 0.172 84 T HN 0.028 8.259 8.240 0.014 0.017 0.478 85 R N 3.052 123.560 120.500 0.014 0.000 2.710 85 R HA -0.167 4.181 4.340 0.013 0.000 0.301 85 R C -0.500 175.811 176.300 0.018 0.000 1.331 85 R CA 1.187 57.294 56.100 0.011 0.000 0.996 85 R CB -1.643 28.657 30.300 -0.000 0.000 1.075 85 R HN 0.167 8.442 8.270 0.009 0.000 0.500 86 Q N 0.000 119.817 119.800 0.029 0.000 2.315 86 Q HA 0.000 4.367 4.340 0.044 0.000 0.214 86 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 86 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 86 Q HN 0.000 8.268 8.270 0.028 0.019 0.481