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 2uwj_1_F DATA FIRST_RESID 54 DATA SEQUENCE MHKINKWSVI YNINSTVTRA LRDLMQGILQ KI 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 54 M HA 0.000 nan 4.480 nan 0.000 0.227 54 M C 0.000 176.340 176.300 0.067 0.000 1.140 54 M CA 0.000 55.344 55.300 0.074 0.000 0.988 54 M CB 0.000 32.627 32.600 0.044 0.000 1.302 55 H N -0.850 118.199 119.070 -0.034 0.000 2.535 55 H HA 0.265 4.821 4.556 0.001 0.000 0.273 55 H C 0.125 175.428 175.328 -0.042 0.000 0.983 55 H CA 0.387 56.415 56.048 -0.035 0.000 1.238 55 H CB 0.066 29.813 29.762 -0.026 0.000 1.412 55 H HN -0.014 nan 8.280 nan 0.000 0.562 56 K N 2.036 122.089 120.400 -0.578 0.000 2.263 56 K HA 0.233 4.554 4.320 0.001 0.000 0.282 56 K C -0.476 175.982 176.600 -0.237 0.000 1.089 56 K CA -0.521 55.506 56.287 -0.433 0.000 0.907 56 K CB 0.307 32.551 32.500 -0.427 0.000 1.148 56 K HN 0.139 nan 8.250 nan 0.000 0.470 57 I N 3.001 123.463 120.570 -0.180 0.000 2.474 57 I HA 0.109 4.280 4.170 0.001 0.000 0.287 57 I C 0.502 176.520 176.117 -0.165 0.000 1.048 57 I CA -0.406 60.799 61.300 -0.159 0.000 1.383 57 I CB 0.575 38.501 38.000 -0.124 0.000 1.412 57 I HN 0.567 nan 8.210 nan 0.000 0.531 58 N N 5.057 123.632 118.700 -0.208 0.000 2.482 58 N HA 0.109 4.849 4.740 0.001 0.000 0.260 58 N C -0.118 175.335 175.510 -0.094 0.000 1.236 58 N CA -0.436 52.505 53.050 -0.182 0.000 0.938 58 N CB 0.864 39.142 38.487 -0.347 0.000 1.128 58 N HN 0.411 nan 8.380 nan 0.000 0.448 59 K N 0.743 121.130 120.400 -0.021 0.000 2.414 59 K HA -0.104 4.216 4.320 0.001 0.000 0.272 59 K C -0.406 176.271 176.600 0.129 0.000 0.993 59 K CA 0.225 56.513 56.287 0.002 0.000 0.964 59 K CB 0.291 32.857 32.500 0.110 0.000 0.925 59 K HN 0.599 nan 8.250 nan 0.000 0.487 60 W N 0.972 122.279 121.300 0.012 0.000 6.719 60 W HA -0.266 4.394 4.660 0.000 0.000 0.406 60 W C 1.479 178.029 176.519 0.051 0.000 1.551 60 W CA 0.659 58.023 57.345 0.031 0.000 1.103 60 W CB -2.138 27.349 29.460 0.044 0.000 2.735 60 W HN 0.768 nan 8.180 nan 0.000 1.586 61 S N -1.646 114.114 115.700 0.100 0.000 2.419 61 S HA -0.212 4.258 4.470 0.001 0.000 0.233 61 S C 1.663 176.349 174.600 0.144 0.000 1.016 61 S CA 1.273 59.517 58.200 0.074 0.000 0.974 61 S CB -0.377 62.789 63.200 -0.056 0.000 0.786 61 S HN 0.457 nan 8.310 nan 0.000 0.492 62 V N 2.447 122.446 119.914 0.141 0.000 2.568 62 V HA -0.014 4.106 4.120 0.001 0.000 0.253 62 V C 1.701 177.900 176.094 0.175 0.000 1.072 62 V CA 1.907 64.293 62.300 0.142 0.000 1.084 62 V CB -0.537 31.365 31.823 0.131 0.000 0.676 62 V HN 0.802 nan 8.190 nan 0.000 0.469 63 I N -3.544 117.165 120.570 0.232 0.000 3.927 63 I HA 0.283 4.454 4.170 0.001 0.000 0.332 63 I C 0.509 176.736 176.117 0.183 0.000 1.485 63 I CA -0.770 60.633 61.300 0.173 0.000 1.131 63 I CB -0.334 37.743 38.000 0.127 0.000 1.092 63 I HN 0.160 nan 8.210 nan 0.000 0.410 64 Y N 4.154 124.504 120.300 0.084 0.000 2.620 64 Y HA 0.066 4.616 4.550 0.001 0.000 0.330 64 Y C 1.073 176.997 175.900 0.039 0.000 1.186 64 Y CA 0.667 58.805 58.100 0.063 0.000 1.467 64 Y CB 0.242 38.736 38.460 0.056 0.000 1.262 64 Y HN 0.381 nan 8.280 nan 0.000 0.550 65 N N 2.343 120.828 118.700 -0.359 0.000 2.965 65 N HA -0.233 4.507 4.740 0.001 0.000 0.232 65 N C -0.865 174.586 175.510 -0.099 0.000 0.913 65 N CA 1.047 53.941 53.050 -0.259 0.000 0.981 65 N CB -1.035 37.346 38.487 -0.178 0.000 1.077 65 N HN 0.420 nan 8.380 nan 0.000 0.589 66 I N 2.484 123.026 120.570 -0.046 0.000 2.440 66 I HA 0.101 4.271 4.170 0.001 0.000 0.294 66 I C 1.043 177.135 176.117 -0.042 0.000 0.995 66 I CA -0.406 60.881 61.300 -0.022 0.000 1.306 66 I CB 1.122 39.128 38.000 0.010 0.000 1.407 66 I HN 0.182 nan 8.210 nan 0.000 0.501 67 N N 2.973 121.650 118.700 -0.039 0.000 2.381 67 N HA 0.014 4.754 4.740 0.001 0.000 0.254 67 N C 0.873 176.356 175.510 -0.044 0.000 1.264 67 N CA -0.138 52.886 53.050 -0.044 0.000 0.942 67 N CB 0.336 38.800 38.487 -0.038 0.000 1.190 67 N HN 0.534 nan 8.380 nan 0.000 0.495 68 S N -1.382 114.290 115.700 -0.046 0.000 2.419 68 S HA -0.167 4.304 4.470 0.001 0.000 0.233 68 S C 1.479 176.052 174.600 -0.045 0.000 1.016 68 S CA 1.253 59.423 58.200 -0.050 0.000 0.974 68 S CB -1.083 62.089 63.200 -0.047 0.000 0.786 68 S HN 0.677 nan 8.310 nan 0.000 0.492 69 T N 2.221 116.753 114.554 -0.036 0.000 2.777 69 T HA 0.017 4.368 4.350 0.001 0.000 0.266 69 T C 1.897 176.579 174.700 -0.031 0.000 1.040 69 T CA 1.387 63.469 62.100 -0.031 0.000 1.141 69 T CB -0.463 68.390 68.868 -0.024 0.000 0.868 69 T HN 0.305 nan 8.240 nan 0.000 0.444 70 V N 2.219 122.116 119.914 -0.029 0.000 2.379 70 V HA -0.154 3.966 4.120 0.001 0.000 0.245 70 V C 3.024 179.098 176.094 -0.033 0.000 1.044 70 V CA 2.091 64.376 62.300 -0.024 0.000 1.036 70 V CB -1.288 30.525 31.823 -0.016 0.000 0.664 70 V HN 0.714 nan 8.190 nan 0.000 0.453 71 T N -1.063 113.464 114.554 -0.046 0.000 2.867 71 T HA -0.254 4.096 4.350 0.001 0.000 0.268 71 T C 1.951 176.600 174.700 -0.085 0.000 1.057 71 T CA 1.527 63.584 62.100 -0.071 0.000 1.136 71 T CB -0.356 68.454 68.868 -0.096 0.000 0.874 71 T HN 0.405 nan 8.240 nan 0.000 0.466 72 R N 1.167 121.625 120.500 -0.069 0.000 2.081 72 R HA 0.088 4.428 4.340 0.001 0.000 0.235 72 R C 2.737 179.006 176.300 -0.052 0.000 1.131 72 R CA 1.291 57.351 56.100 -0.065 0.000 0.960 72 R CB -0.742 29.527 30.300 -0.052 0.000 0.856 72 R HN 0.490 nan 8.270 nan 0.000 0.436 73 A N 0.978 123.775 122.820 -0.039 0.000 1.902 73 A HA -0.164 4.156 4.320 0.001 0.000 0.217 73 A C 2.023 179.590 177.584 -0.028 0.000 1.181 73 A CA 1.202 53.222 52.037 -0.028 0.000 0.623 73 A CB -0.592 18.396 19.000 -0.020 0.000 0.818 73 A HN 0.381 nan 8.150 nan 0.000 0.443 74 L N -0.154 121.049 121.223 -0.033 0.000 2.046 74 L HA -0.140 4.200 4.340 0.001 0.000 0.208 74 L C 2.470 179.313 176.870 -0.045 0.000 1.077 74 L CA 1.976 56.798 54.840 -0.029 0.000 0.747 74 L CB -0.490 41.553 42.059 -0.028 0.000 0.896 74 L HN 0.349 nan 8.230 nan 0.000 0.432 75 R N -0.689 119.765 120.500 -0.077 0.000 2.096 75 R HA -0.170 4.171 4.340 0.001 0.000 0.235 75 R C 2.044 178.314 176.300 -0.051 0.000 1.127 75 R CA 1.300 57.347 56.100 -0.089 0.000 0.968 75 R CB -0.549 29.679 30.300 -0.120 0.000 0.861 75 R HN 0.427 nan 8.270 nan 0.000 0.440 76 D N 0.862 121.238 120.400 -0.040 0.000 2.104 76 D HA -0.140 4.500 4.640 0.001 0.000 0.194 76 D C 1.822 178.112 176.300 -0.015 0.000 0.994 76 D CA 1.217 55.201 54.000 -0.026 0.000 0.830 76 D CB 0.012 40.798 40.800 -0.023 0.000 0.959 76 D HN 0.125 nan 8.370 nan 0.000 0.452 77 L N -0.366 120.850 121.223 -0.012 0.000 2.046 77 L HA -0.137 4.203 4.340 0.001 0.000 0.208 77 L C 2.815 179.688 176.870 0.005 0.000 1.077 77 L CA 0.808 55.647 54.840 -0.001 0.000 0.747 77 L CB -0.342 41.718 42.059 0.003 0.000 0.896 77 L HN 0.081 nan 8.230 nan 0.000 0.432 78 M N -1.128 118.474 119.600 0.004 0.000 2.086 78 M HA -0.215 4.265 4.480 0.001 0.000 0.261 78 M C 2.430 178.739 176.300 0.014 0.000 1.067 78 M CA 1.586 56.897 55.300 0.018 0.000 1.116 78 M CB -0.403 32.210 32.600 0.020 0.000 1.348 78 M HN 0.223 nan 8.290 nan 0.000 0.407 79 Q N -0.093 119.708 119.800 0.000 0.000 2.124 79 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 79 Q C 2.226 178.228 176.000 0.003 0.000 0.977 79 Q CA 1.834 57.638 55.803 0.001 0.000 0.850 79 Q CB -0.845 27.887 28.738 -0.010 0.000 0.901 79 Q HN 0.678 nan 8.270 nan 0.000 0.429 80 G N 0.712 109.514 108.800 0.002 0.000 2.432 80 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 80 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 80 G C 1.564 176.468 174.900 0.007 0.000 1.135 80 G CA 0.487 45.589 45.100 0.003 0.000 0.767 80 G HN 0.295 nan 8.290 nan 0.000 0.550 81 I N 0.103 120.680 120.570 0.011 0.000 2.233 81 I HA -0.053 4.117 4.170 0.001 0.000 0.243 81 I C 2.667 178.793 176.117 0.015 0.000 1.093 81 I CA 0.560 61.869 61.300 0.015 0.000 1.380 81 I CB -0.171 37.841 38.000 0.020 0.000 1.067 81 I HN 0.109 nan 8.210 nan 0.000 0.413 82 L N 0.035 121.269 121.223 0.018 0.000 2.083 82 L HA -0.211 4.130 4.340 0.001 0.000 0.209 82 L C 2.511 179.389 176.870 0.013 0.000 1.083 82 L CA 1.016 55.867 54.840 0.018 0.000 0.752 82 L CB -0.574 41.498 42.059 0.022 0.000 0.899 82 L HN 0.308 nan 8.230 nan 0.000 0.433 83 Q N 0.234 120.040 119.800 0.010 0.000 2.436 83 Q HA -0.117 4.223 4.340 0.001 0.000 0.209 83 Q C 1.679 177.683 176.000 0.006 0.000 0.965 83 Q CA 1.026 56.833 55.803 0.007 0.000 0.910 83 Q CB -0.066 28.674 28.738 0.004 0.000 0.980 83 Q HN 0.489 nan 8.270 nan 0.000 0.491 84 K N -0.194 120.211 120.400 0.007 0.000 2.444 84 K HA 0.186 4.507 4.320 0.001 0.000 0.193 84 K C 0.678 177.282 176.600 0.007 0.000 1.024 84 K CA -0.028 56.263 56.287 0.007 0.000 1.077 84 K CB 0.506 33.010 32.500 0.007 0.000 0.833 84 K HN 0.140 nan 8.250 nan 0.000 0.517 85 I N 0.000 120.575 120.570 0.008 0.000 0.000 85 I HA 0.000 4.170 4.170 0.001 0.000 0.000 85 I CA 0.000 61.305 61.300 0.008 0.000 0.000 85 I CB 0.000 38.006 38.000 0.010 0.000 0.000 85 I HN 0.000 nan 8.210 nan 0.000 0.000