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 2jwa_1_A DATA FIRST_RESID 41 DATA SEQUENCE GCPAEQRASP LTSIISAVVG ILLVVVLGVV FGILIKRRQQ KIRK 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 41 G C 0.000 174.900 174.900 -0.001 0.000 0.946 41 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 42 C N 2.793 122.093 119.300 -0.001 0.000 3.273 42 C HA 0.427 4.886 4.460 -0.001 0.000 0.227 42 C C -2.080 172.909 174.990 -0.001 0.000 1.409 42 C CA -3.165 55.852 59.018 -0.001 0.000 1.516 42 C CB 1.195 28.935 27.740 -0.001 0.000 1.853 42 C HN -0.213 8.017 8.230 -0.001 0.000 0.472 43 P HA 0.022 4.442 4.420 -0.001 0.000 0.268 43 P C -1.409 175.890 177.300 -0.001 0.000 1.282 43 P CA 0.591 63.691 63.100 -0.001 0.000 0.880 43 P CB -0.693 31.006 31.700 -0.001 0.000 0.971 44 A N 4.079 126.899 122.820 -0.001 0.000 2.491 44 A HA 0.161 4.481 4.320 -0.001 0.000 0.293 44 A C -1.233 176.350 177.584 -0.001 0.000 1.047 44 A CA 0.072 52.108 52.037 -0.001 0.000 0.735 44 A CB 2.031 21.030 19.000 -0.001 0.000 1.281 44 A HN -0.239 7.911 8.150 -0.001 0.000 0.398 45 E N 1.750 121.949 120.200 -0.001 0.000 2.496 45 E HA 0.049 4.398 4.350 -0.001 0.000 0.202 45 E C -0.361 176.238 176.600 -0.001 0.000 1.021 45 E CA -0.502 55.897 56.400 -0.001 0.000 1.015 45 E CB 0.185 29.885 29.700 -0.001 0.000 1.102 45 E HN 0.329 8.688 8.360 -0.001 0.000 0.452 46 Q N -1.249 118.551 119.800 -0.001 0.000 2.873 46 Q HA -0.268 4.071 4.340 -0.001 0.000 0.029 46 Q C -1.503 174.496 176.000 -0.001 0.000 1.603 46 Q CA 1.030 56.832 55.803 -0.001 0.000 0.223 46 Q CB 0.498 29.235 28.738 -0.001 0.000 2.716 46 Q HN -0.258 7.924 8.270 -0.001 0.088 0.315 47 R N -0.345 120.154 120.500 -0.001 0.000 3.018 47 R HA 0.214 4.554 4.340 -0.001 0.000 0.243 47 R C -1.314 174.985 176.300 -0.001 0.000 1.315 47 R CA -0.803 55.297 56.100 -0.001 0.000 1.039 47 R CB 1.522 31.821 30.300 -0.001 0.000 1.315 47 R HN 0.177 8.447 8.270 -0.001 0.000 0.492 48 A N 0.066 122.885 122.820 -0.001 0.000 2.604 48 A HA 0.162 4.481 4.320 -0.001 0.000 0.206 48 A C -1.111 176.472 177.584 -0.001 0.000 1.959 48 A CA 0.163 52.200 52.037 -0.001 0.000 1.535 48 A CB -0.208 18.791 19.000 -0.001 0.000 0.924 48 A HN 0.453 8.602 8.150 -0.001 0.000 0.640 49 S N 1.169 116.869 115.700 -0.001 0.000 2.652 49 S HA 0.422 4.892 4.470 -0.001 0.000 0.270 49 S C -0.701 173.898 174.600 -0.001 0.000 1.243 49 S CA -2.762 55.437 58.200 -0.001 0.000 0.999 49 S CB -0.222 62.977 63.200 -0.001 0.000 0.973 49 S HN -0.339 7.970 8.310 -0.001 0.000 0.544 50 P HA -0.054 4.365 4.420 -0.001 0.000 0.216 50 P C 1.309 178.609 177.300 -0.001 0.000 1.153 50 P CA 1.937 65.036 63.100 -0.001 0.000 0.844 50 P CB 0.301 32.001 31.700 -0.001 0.000 0.787 51 L N -2.404 118.818 121.223 -0.001 0.000 2.189 51 L HA -0.286 4.054 4.340 -0.001 0.000 0.214 51 L C 1.867 178.736 176.870 -0.001 0.000 1.097 51 L CA 2.975 57.815 54.840 -0.001 0.000 0.764 51 L CB -0.785 41.274 42.059 -0.001 0.000 0.900 51 L HN -0.007 8.222 8.230 -0.001 0.000 0.436 52 T N -0.155 114.399 114.554 -0.001 0.000 2.833 52 T HA -0.418 3.931 4.350 -0.001 0.000 0.269 52 T C 2.141 176.841 174.700 -0.001 0.000 1.054 52 T CA 5.016 67.115 62.100 -0.001 0.000 1.135 52 T CB -0.471 68.397 68.868 -0.001 0.000 0.869 52 T HN -0.524 7.684 8.240 -0.001 0.032 0.466 53 S N 2.674 118.373 115.700 -0.001 0.000 2.338 53 S HA -0.283 4.186 4.470 -0.002 0.000 0.218 53 S C 1.674 176.273 174.600 -0.001 0.000 1.032 53 S CA 3.464 61.663 58.200 -0.002 0.000 0.999 53 S CB -0.131 63.068 63.200 -0.001 0.000 0.905 53 S HN -0.218 7.951 8.310 -0.001 0.141 0.439 54 I N 1.406 121.975 120.570 -0.001 0.000 2.194 54 I HA -0.455 3.714 4.170 -0.001 0.000 0.246 54 I C 1.961 178.078 176.117 -0.001 0.000 1.093 54 I CA 2.951 64.251 61.300 -0.001 0.000 1.355 54 I CB -1.028 36.971 38.000 -0.001 0.000 1.046 54 I HN -0.820 7.390 8.210 -0.001 0.000 0.413 55 I N -1.380 119.189 120.570 -0.001 0.000 2.252 55 I HA -0.551 3.618 4.170 -0.001 0.000 0.245 55 I C 1.845 177.961 176.117 -0.001 0.000 1.102 55 I CA 4.403 65.702 61.300 -0.001 0.000 1.385 55 I CB -0.449 37.551 38.000 -0.001 0.000 1.064 55 I HN -0.208 7.997 8.210 -0.001 0.004 0.414 56 S N 0.573 116.272 115.700 -0.002 0.000 2.368 56 S HA -0.370 4.099 4.470 -0.003 0.000 0.225 56 S C 1.939 176.537 174.600 -0.003 0.000 1.030 56 S CA 3.557 61.755 58.200 -0.002 0.000 0.999 56 S CB -0.375 62.824 63.200 -0.003 0.000 0.844 56 S HN -0.060 8.075 8.310 -0.002 0.174 0.459 57 A N 1.722 124.541 122.820 -0.002 0.000 1.877 57 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 57 A C 1.829 179.412 177.584 -0.002 0.000 1.186 57 A CA 2.921 54.957 52.037 -0.002 0.000 0.620 57 A CB -0.764 18.235 19.000 -0.002 0.000 0.822 57 A HN 0.436 8.585 8.150 -0.002 0.000 0.443 58 V N -0.770 119.144 119.914 -0.001 0.000 2.282 58 V HA -0.519 3.600 4.120 -0.001 0.000 0.249 58 V C 2.257 178.350 176.094 -0.001 0.000 1.057 58 V CA 4.419 66.718 62.300 -0.001 0.000 1.032 58 V CB -0.759 31.064 31.823 -0.000 0.000 0.645 58 V HN -0.302 7.887 8.190 -0.001 0.000 0.447 59 V N -0.745 119.168 119.914 -0.002 0.000 2.295 59 V HA -0.454 3.665 4.120 -0.001 0.000 0.246 59 V C 2.184 178.276 176.094 -0.003 0.000 1.049 59 V CA 4.691 66.990 62.300 -0.002 0.000 1.024 59 V CB -1.065 30.756 31.823 -0.003 0.000 0.648 59 V HN -0.155 8.034 8.190 -0.002 0.000 0.447 60 G N -0.477 108.321 108.800 -0.004 0.000 2.421 60 G HA2 -0.304 3.651 3.960 -0.007 0.000 0.216 60 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.216 60 G C 1.439 176.335 174.900 -0.005 0.000 1.171 60 G CA 2.245 47.342 45.100 -0.006 0.000 0.775 60 G HN -0.437 7.851 8.290 -0.004 0.000 0.543 61 I N 2.100 122.668 120.570 -0.004 0.000 2.394 61 I HA -0.450 3.718 4.170 -0.003 0.000 0.251 61 I C 1.449 177.566 176.117 -0.001 0.000 1.136 61 I CA 3.277 64.576 61.300 -0.002 0.000 1.425 61 I CB -0.042 37.958 38.000 -0.001 0.000 1.079 61 I HN 0.169 8.377 8.210 -0.003 0.000 0.425 62 L N 0.378 121.601 121.223 -0.001 0.000 2.044 62 L HA -0.295 4.047 4.340 0.002 0.000 0.205 62 L C 1.558 178.428 176.870 0.001 0.000 1.075 62 L CA 3.664 58.505 54.840 0.001 0.000 0.747 62 L CB -0.002 42.057 42.059 0.001 0.000 0.903 62 L HN -0.181 7.932 8.230 -0.001 0.117 0.435 63 L N -1.601 119.621 121.223 -0.002 0.000 2.083 63 L HA -0.327 4.012 4.340 -0.001 0.000 0.209 63 L C 1.983 178.850 176.870 -0.006 0.000 1.083 63 L CA 3.367 58.205 54.840 -0.004 0.000 0.752 63 L CB -0.399 41.656 42.059 -0.007 0.000 0.899 63 L HN -0.245 7.983 8.230 -0.003 0.000 0.433 64 V N -0.605 119.305 119.914 -0.007 0.000 2.237 64 V HA -0.475 3.635 4.120 -0.017 0.000 0.245 64 V C 1.972 178.066 176.094 0.000 0.000 1.046 64 V CA 3.723 66.018 62.300 -0.009 0.000 1.007 64 V CB -1.094 30.723 31.823 -0.009 0.000 0.638 64 V HN -0.388 7.786 8.190 -0.006 0.012 0.445 65 V N -0.439 119.478 119.914 0.005 0.000 2.252 65 V HA -0.511 3.618 4.120 0.015 0.000 0.249 65 V C 2.108 178.213 176.094 0.018 0.000 1.056 65 V CA 4.172 66.479 62.300 0.012 0.000 1.022 65 V CB -0.869 30.960 31.823 0.010 0.000 0.641 65 V HN -0.571 7.620 8.190 0.003 0.000 0.445 66 V N -1.012 118.911 119.914 0.014 0.000 2.392 66 V HA -0.526 3.607 4.120 0.021 0.000 0.249 66 V C 2.015 178.126 176.094 0.028 0.000 1.059 66 V CA 4.323 66.634 62.300 0.019 0.000 1.051 66 V CB -0.458 31.372 31.823 0.013 0.000 0.658 66 V HN -0.548 7.648 8.190 0.009 0.000 0.455 67 L N -0.412 120.822 121.223 0.019 0.000 2.017 67 L HA -0.266 4.091 4.340 0.028 0.000 0.208 67 L C 2.101 179.009 176.870 0.062 0.000 1.073 67 L CA 2.706 57.558 54.840 0.021 0.000 0.745 67 L CB -1.335 40.711 42.059 -0.021 0.000 0.894 67 L HN -0.370 7.760 8.230 0.009 0.105 0.432 68 G N -1.562 107.271 108.800 0.055 0.000 2.446 68 G HA2 -0.387 3.656 3.960 0.138 0.000 0.217 68 G HA3 -0.387 3.615 3.960 0.070 0.000 0.217 68 G C 1.454 176.423 174.900 0.115 0.000 1.168 68 G CA 2.525 47.684 45.100 0.097 0.000 0.771 68 G HN 0.058 8.366 8.290 0.030 0.000 0.551 69 V N 3.193 123.151 119.914 0.073 0.000 2.287 69 V HA -0.494 3.656 4.120 0.050 0.000 0.248 69 V C 1.886 178.021 176.094 0.069 0.000 1.053 69 V CA 3.935 66.270 62.300 0.057 0.000 1.027 69 V CB -0.227 31.619 31.823 0.037 0.000 0.646 69 V HN -0.303 7.921 8.190 0.056 0.000 0.447 70 V N -0.142 119.822 119.914 0.083 0.000 2.261 70 V HA -0.594 3.561 4.120 0.059 0.000 0.246 70 V C 1.708 177.884 176.094 0.138 0.000 1.047 70 V CA 4.404 66.759 62.300 0.091 0.000 1.015 70 V CB -0.218 31.658 31.823 0.089 0.000 0.642 70 V HN -0.593 7.644 8.190 0.077 0.000 0.446 71 F N 0.150 120.100 119.950 -0.000 0.000 2.065 71 F HA -0.429 4.098 4.527 -0.000 0.000 0.298 71 F C 1.809 177.609 175.800 -0.000 0.000 1.112 71 F CA 3.378 61.378 58.000 -0.000 0.000 1.212 71 F CB -0.560 38.440 39.000 -0.000 0.000 0.975 71 F HN 0.359 8.830 8.300 0.286 0.000 0.476 72 G N -1.227 107.598 108.800 0.041 0.000 2.514 72 G HA2 -0.457 3.421 3.960 -0.137 0.000 0.217 72 G HA3 -0.457 3.502 3.960 -0.001 0.000 0.217 72 G C 1.409 176.254 174.900 -0.091 0.000 1.198 72 G CA 2.330 47.392 45.100 -0.062 0.000 0.780 72 G HN 0.069 8.462 8.290 0.171 0.000 0.565 73 I N 2.364 122.912 120.570 -0.037 0.000 2.208 73 I HA -0.558 3.589 4.170 -0.038 0.000 0.245 73 I C 1.742 177.823 176.117 -0.060 0.000 1.097 73 I CA 3.584 64.862 61.300 -0.036 0.000 1.363 73 I CB -0.222 37.772 38.000 -0.009 0.000 1.051 73 I HN -0.385 7.824 8.210 -0.001 0.000 0.413 74 L N -0.450 120.732 121.223 -0.067 0.000 1.970 74 L HA -0.479 3.835 4.340 -0.043 0.000 0.212 74 L C 2.142 178.928 176.870 -0.139 0.000 1.071 74 L CA 3.747 58.540 54.840 -0.078 0.000 0.751 74 L CB -0.354 41.679 42.059 -0.043 0.000 0.889 74 L HN 0.117 8.137 8.230 -0.044 0.184 0.432 75 I N -2.316 118.095 120.570 -0.265 0.000 2.335 75 I HA -0.578 3.453 4.170 -0.233 0.000 0.251 75 I C 2.365 178.387 176.117 -0.157 0.000 1.129 75 I CA 3.878 65.016 61.300 -0.271 0.000 1.402 75 I CB -0.598 37.144 38.000 -0.431 0.000 1.069 75 I HN 0.237 8.230 8.210 -0.362 0.000 0.424 76 K N -0.387 119.937 120.400 -0.127 0.000 2.001 76 K HA -0.342 3.931 4.320 -0.077 0.000 0.208 76 K C 2.097 178.661 176.600 -0.060 0.000 1.048 76 K CA 3.363 59.603 56.287 -0.080 0.000 0.932 76 K CB -0.113 32.350 32.500 -0.061 0.000 0.715 76 K HN -0.321 7.726 8.250 -0.140 0.119 0.437 77 R N -2.610 117.857 120.500 -0.054 0.000 2.073 77 R HA -0.185 4.136 4.340 -0.031 0.000 0.234 77 R C 2.382 178.659 176.300 -0.038 0.000 1.134 77 R CA 2.048 58.125 56.100 -0.038 0.000 0.952 77 R CB -0.103 30.179 30.300 -0.030 0.000 0.850 77 R HN -0.267 7.966 8.270 -0.061 0.000 0.433 78 R N -3.779 116.692 120.500 -0.049 0.000 2.152 78 R HA -0.164 4.158 4.340 -0.031 0.000 0.232 78 R C 0.089 176.364 176.300 -0.042 0.000 1.117 78 R CA 1.116 57.190 56.100 -0.043 0.000 0.981 78 R CB 0.234 30.503 30.300 -0.052 0.000 0.870 78 R HN -0.184 8.049 8.270 -0.062 0.000 0.451 79 Q N -3.455 116.314 119.800 -0.051 0.000 0.461 79 Q HA -0.367 3.943 4.340 -0.050 0.000 0.354 79 Q C -0.444 175.531 176.000 -0.041 0.000 1.083 79 Q CA 0.909 56.685 55.803 -0.044 0.000 0.268 79 Q CB -0.617 28.102 28.738 -0.031 0.000 5.584 79 Q HN -0.441 7.659 8.270 -0.062 0.133 0.327 80 Q N 0.078 119.858 119.800 -0.032 0.000 2.624 80 Q HA -0.111 4.211 4.340 -0.029 0.000 0.256 80 Q C -0.587 175.400 176.000 -0.021 0.000 1.119 80 Q CA 1.026 56.814 55.803 -0.026 0.000 0.995 80 Q CB 0.611 29.338 28.738 -0.019 0.000 1.318 80 Q HN 0.186 8.438 8.270 -0.030 0.000 0.534 81 K N -1.858 118.533 120.400 -0.016 0.000 5.910 81 K HA -0.232 4.083 4.320 -0.008 0.000 0.496 81 K C -1.120 175.473 176.600 -0.012 0.000 1.222 81 K CA 0.733 57.013 56.287 -0.011 0.000 1.422 81 K CB -1.016 31.478 32.500 -0.009 0.000 1.780 81 K HN 0.197 8.439 8.250 -0.015 0.000 0.384 82 I N 1.808 122.372 120.570 -0.009 0.000 2.779 82 I HA 0.144 4.308 4.170 -0.009 0.000 0.294 82 I C -0.869 175.248 176.117 0.001 0.000 1.241 82 I CA -0.107 61.189 61.300 -0.007 0.000 1.069 82 I CB -0.730 37.264 38.000 -0.010 0.000 1.772 82 I HN 0.255 8.461 8.210 -0.007 0.000 0.582 83 R N 1.960 122.460 120.500 0.001 0.000 2.937 83 R HA 0.137 4.481 4.340 0.006 0.000 0.195 83 R C -1.494 174.807 176.300 0.002 0.000 1.522 83 R CA -0.360 55.742 56.100 0.004 0.000 0.947 83 R CB 0.186 30.489 30.300 0.005 0.000 1.503 83 R HN -0.193 8.076 8.270 -0.002 0.000 0.491 84 K N 0.000 120.401 120.400 0.002 0.000 0.000 84 K HA 0.000 4.321 4.320 0.001 0.000 0.000 84 K CA 0.000 56.288 56.287 0.001 0.000 0.000 84 K CB 0.000 32.500 32.500 -0.001 0.000 0.000 84 K HN 0.000 8.251 8.250 0.002 0.000 0.000