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 2ks1_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 3.959 3.960 -0.002 0.000 0.244 41 G C 0.000 174.899 174.900 -0.002 0.000 0.946 41 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 42 C N 1.958 121.257 119.300 -0.002 0.000 2.422 42 C HA 0.347 4.805 4.460 -0.002 0.000 0.364 42 C C -0.869 174.120 174.990 -0.002 0.000 1.251 42 C CA -1.994 57.023 59.018 -0.002 0.000 2.441 42 C CB 0.339 28.078 27.740 -0.003 0.000 2.393 42 C HN 0.058 8.287 8.230 -0.002 0.000 0.606 43 P HA 0.049 4.467 4.420 -0.002 0.000 0.271 43 P C -1.149 176.149 177.300 -0.002 0.000 1.216 43 P CA -0.365 62.733 63.100 -0.002 0.000 0.776 43 P CB 0.458 32.157 31.700 -0.002 0.000 0.881 44 A N 2.614 125.433 122.820 -0.002 0.000 2.433 44 A HA -0.090 4.229 4.320 -0.002 0.000 0.250 44 A C 0.368 177.951 177.584 -0.002 0.000 1.113 44 A CA -0.194 51.842 52.037 -0.002 0.000 0.794 44 A CB 0.440 19.439 19.000 -0.002 0.000 1.067 44 A HN -0.028 8.121 8.150 -0.002 0.000 0.510 45 E N -0.519 119.680 120.200 -0.002 0.000 2.421 45 E HA -0.139 4.210 4.350 -0.002 0.000 0.253 45 E C -0.504 176.095 176.600 -0.002 0.000 1.277 45 E CA 0.190 56.589 56.400 -0.002 0.000 0.968 45 E CB 0.408 30.107 29.700 -0.002 0.000 1.040 45 E HN 0.159 8.518 8.360 -0.002 0.000 0.512 46 Q N -1.243 118.556 119.800 -0.002 0.000 2.737 46 Q HA 0.328 4.667 4.340 -0.002 0.000 0.307 46 Q C -1.834 174.165 176.000 -0.002 0.000 0.905 46 Q CA -0.828 54.974 55.803 -0.002 0.000 0.753 46 Q CB 2.562 31.299 28.738 -0.002 0.000 1.463 46 Q HN 0.198 8.467 8.270 -0.002 0.000 0.455 47 R N -2.422 118.077 120.500 -0.002 0.000 2.455 47 R HA 0.346 4.685 4.340 -0.002 0.000 0.256 47 R C -2.080 174.219 176.300 -0.001 0.000 0.804 47 R CA 0.413 56.512 56.100 -0.002 0.000 0.986 47 R CB -0.397 29.903 30.300 -0.001 0.000 1.350 47 R HN 0.544 8.814 8.270 -0.002 0.000 0.632 48 A N 1.286 124.106 122.820 -0.002 0.000 2.524 48 A HA 0.081 4.401 4.320 -0.001 0.000 0.303 48 A C -1.334 176.249 177.584 -0.001 0.000 1.195 48 A CA -0.201 51.835 52.037 -0.001 0.000 0.651 48 A CB 0.591 19.591 19.000 -0.001 0.000 1.323 48 A HN -0.613 7.536 8.150 -0.002 0.000 0.479 49 S N -1.102 114.597 115.700 -0.001 0.000 3.681 49 S HA -0.064 4.405 4.470 -0.001 0.000 0.473 49 S C -0.766 173.833 174.600 -0.002 0.000 0.830 49 S CA -0.160 58.039 58.200 -0.001 0.000 1.355 49 S CB -0.041 63.158 63.200 -0.002 0.000 0.892 49 S HN -0.017 8.292 8.310 -0.001 0.000 0.649 50 P HA -0.071 4.348 4.420 -0.002 0.000 0.226 50 P C 0.520 177.819 177.300 -0.002 0.000 1.153 50 P CA 1.141 64.240 63.100 -0.002 0.000 0.777 50 P CB 0.312 32.012 31.700 -0.001 0.000 0.794 51 L N -3.510 117.712 121.223 -0.002 0.000 2.376 51 L HA -0.109 4.230 4.340 -0.001 0.000 0.219 51 L C 0.968 177.837 176.870 -0.002 0.000 1.133 51 L CA 1.914 56.754 54.840 -0.002 0.000 0.816 51 L CB -0.243 41.816 42.059 -0.001 0.000 0.933 51 L HN -0.140 8.034 8.230 -0.001 0.055 0.449 52 T N -0.065 114.488 114.554 -0.002 0.000 2.896 52 T HA -0.233 4.115 4.350 -0.002 0.000 0.263 52 T C 1.803 176.501 174.700 -0.003 0.000 1.050 52 T CA 4.290 66.389 62.100 -0.002 0.000 1.140 52 T CB -0.673 68.193 68.868 -0.002 0.000 0.877 52 T HN -0.476 7.602 8.240 -0.002 0.161 0.457 53 S N 2.125 117.823 115.700 -0.003 0.000 2.383 53 S HA -0.227 4.242 4.470 -0.003 0.000 0.227 53 S C 1.766 176.364 174.600 -0.003 0.000 1.026 53 S CA 3.335 61.533 58.200 -0.003 0.000 0.981 53 S CB -0.730 62.469 63.200 -0.003 0.000 0.818 53 S HN -0.612 7.697 8.310 -0.002 0.000 0.472 54 I N 1.549 122.117 120.570 -0.002 0.000 2.163 54 I HA -0.456 3.712 4.170 -0.002 0.000 0.240 54 I C 1.504 177.619 176.117 -0.003 0.000 1.081 54 I CA 3.839 65.138 61.300 -0.002 0.000 1.353 54 I CB 0.013 38.012 38.000 -0.002 0.000 1.054 54 I HN -0.889 7.320 8.210 -0.002 0.000 0.407 55 I N -0.664 119.905 120.570 -0.002 0.000 2.208 55 I HA -0.670 3.498 4.170 -0.002 0.000 0.245 55 I C 2.162 178.277 176.117 -0.003 0.000 1.097 55 I CA 4.455 65.753 61.300 -0.003 0.000 1.363 55 I CB -0.552 37.446 38.000 -0.002 0.000 1.051 55 I HN -0.662 7.546 8.210 -0.002 0.000 0.413 56 S N -0.261 115.437 115.700 -0.004 0.000 2.353 56 S HA -0.394 4.073 4.470 -0.005 0.000 0.222 56 S C 2.092 176.689 174.600 -0.005 0.000 1.035 56 S CA 3.975 62.172 58.200 -0.005 0.000 1.025 56 S CB -0.331 62.866 63.200 -0.005 0.000 0.902 56 S HN -0.472 7.829 8.310 -0.003 0.007 0.440 57 A N 1.644 124.461 122.820 -0.005 0.000 1.883 57 A HA -0.262 4.055 4.320 -0.006 0.000 0.217 57 A C 1.914 179.496 177.584 -0.005 0.000 1.186 57 A CA 3.004 55.038 52.037 -0.005 0.000 0.624 57 A CB -0.760 18.237 19.000 -0.004 0.000 0.822 57 A HN -0.511 7.636 8.150 -0.004 0.000 0.444 58 V N -1.094 118.817 119.914 -0.004 0.000 2.380 58 V HA -0.570 3.549 4.120 -0.003 0.000 0.251 58 V C 2.133 178.225 176.094 -0.004 0.000 1.063 58 V CA 4.612 66.910 62.300 -0.003 0.000 1.055 58 V CB -0.282 31.539 31.823 -0.002 0.000 0.657 58 V HN 0.077 8.265 8.190 -0.003 0.000 0.455 59 V N -0.789 119.122 119.914 -0.004 0.000 2.453 59 V HA -0.415 3.703 4.120 -0.004 0.000 0.247 59 V C 2.208 178.298 176.094 -0.007 0.000 1.048 59 V CA 4.155 66.452 62.300 -0.005 0.000 1.049 59 V CB -1.081 30.739 31.823 -0.006 0.000 0.672 59 V HN -0.340 7.744 8.190 -0.004 0.103 0.457 60 G N 0.401 109.196 108.800 -0.008 0.000 2.421 60 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.216 60 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.216 60 G C 1.388 176.282 174.900 -0.010 0.000 1.171 60 G CA 2.377 47.470 45.100 -0.011 0.000 0.775 60 G HN -0.323 7.867 8.290 -0.007 0.095 0.543 61 I N 2.313 122.879 120.570 -0.007 0.000 2.286 61 I HA -0.299 3.868 4.170 -0.006 0.000 0.245 61 I C 1.689 177.804 176.117 -0.004 0.000 1.104 61 I CA 2.915 64.212 61.300 -0.005 0.000 1.397 61 I CB 0.006 38.004 38.000 -0.003 0.000 1.072 61 I HN -0.274 7.933 8.210 -0.006 0.000 0.417 62 L N -1.166 120.055 121.223 -0.003 0.000 2.141 62 L HA -0.387 3.954 4.340 0.000 0.000 0.209 62 L C 2.108 178.977 176.870 -0.002 0.000 1.094 62 L CA 3.217 58.056 54.840 -0.001 0.000 0.763 62 L CB -0.369 41.690 42.059 -0.001 0.000 0.908 62 L HN -0.342 7.886 8.230 -0.004 0.000 0.437 63 L N -1.386 119.834 121.223 -0.006 0.000 2.027 63 L HA -0.392 3.945 4.340 -0.006 0.000 0.206 63 L C 1.925 178.788 176.870 -0.011 0.000 1.074 63 L CA 3.477 58.311 54.840 -0.009 0.000 0.745 63 L CB -0.139 41.910 42.059 -0.015 0.000 0.898 63 L HN 0.006 8.116 8.230 -0.007 0.116 0.433 64 V N -0.855 119.052 119.914 -0.013 0.000 2.407 64 V HA -0.552 3.553 4.120 -0.025 0.000 0.248 64 V C 2.265 178.358 176.094 -0.001 0.000 1.055 64 V CA 4.325 66.617 62.300 -0.014 0.000 1.049 64 V CB -0.364 31.451 31.823 -0.013 0.000 0.662 64 V HN -0.491 7.692 8.190 -0.012 0.000 0.455 65 V N -0.059 119.856 119.914 0.003 0.000 2.261 65 V HA -0.470 3.657 4.120 0.012 0.000 0.246 65 V C 2.072 178.176 176.094 0.016 0.000 1.047 65 V CA 4.241 66.547 62.300 0.010 0.000 1.015 65 V CB -0.930 30.898 31.823 0.007 0.000 0.642 65 V HN -0.534 7.645 8.190 -0.000 0.012 0.446 66 V N 0.154 120.077 119.914 0.014 0.000 2.261 66 V HA -0.437 3.697 4.120 0.022 0.000 0.246 66 V C 2.238 178.352 176.094 0.033 0.000 1.047 66 V CA 4.304 66.616 62.300 0.020 0.000 1.015 66 V CB -0.654 31.178 31.823 0.014 0.000 0.642 66 V HN -0.577 7.618 8.190 0.008 0.000 0.446 67 L N -1.601 119.636 121.223 0.023 0.000 2.131 67 L HA -0.385 3.988 4.340 0.055 0.000 0.210 67 L C 2.444 179.358 176.870 0.073 0.000 1.092 67 L CA 3.135 57.994 54.840 0.032 0.000 0.759 67 L CB -0.812 41.230 42.059 -0.029 0.000 0.903 67 L HN 0.409 8.644 8.230 0.008 0.000 0.435 68 G N -1.038 107.793 108.800 0.051 0.000 2.421 68 G HA2 -0.302 3.713 3.960 0.091 0.000 0.216 68 G HA3 -0.302 3.734 3.960 0.048 -0.048 0.216 68 G C 1.483 176.437 174.900 0.091 0.000 1.171 68 G CA 2.167 47.310 45.100 0.072 0.000 0.775 68 G HN 0.121 8.222 8.290 0.029 0.207 0.543 69 V N 2.390 122.343 119.914 0.064 0.000 2.591 69 V HA -0.291 3.858 4.120 0.048 0.000 0.249 69 V C 2.037 178.168 176.094 0.062 0.000 1.053 69 V CA 3.595 65.926 62.300 0.052 0.000 1.068 69 V CB -0.315 31.528 31.823 0.034 0.000 0.689 69 V HN -0.418 7.802 8.190 0.051 0.000 0.462 70 V N 1.135 121.098 119.914 0.083 0.000 2.283 70 V HA -0.446 3.709 4.120 0.057 0.000 0.243 70 V C 1.999 178.171 176.094 0.130 0.000 1.039 70 V CA 4.994 67.348 62.300 0.090 0.000 1.016 70 V CB -0.326 31.554 31.823 0.095 0.000 0.650 70 V HN 0.187 8.426 8.190 0.081 0.000 0.449 71 F N 0.209 120.159 119.950 -0.000 0.000 2.134 71 F HA -0.313 4.214 4.527 -0.000 0.000 0.299 71 F C 1.886 177.686 175.800 -0.000 0.000 1.097 71 F CA 3.814 61.814 58.000 -0.000 0.000 1.264 71 F CB -0.234 38.766 39.000 -0.000 0.000 1.001 71 F HN 0.542 8.899 8.300 0.291 0.118 0.479 72 G N -1.378 107.485 108.800 0.104 0.000 2.446 72 G HA2 -0.397 3.559 3.960 -0.007 0.000 0.217 72 G HA3 -0.397 3.589 3.960 0.044 0.000 0.217 72 G C 1.149 176.023 174.900 -0.044 0.000 1.168 72 G CA 2.291 47.400 45.100 0.014 0.000 0.771 72 G HN -0.315 8.084 8.290 0.182 0.000 0.551 73 I N 1.885 122.442 120.570 -0.021 0.000 2.546 73 I HA -0.393 3.758 4.170 -0.031 0.000 0.255 73 I C 1.734 177.813 176.117 -0.063 0.000 1.163 73 I CA 2.994 64.275 61.300 -0.031 0.000 1.457 73 I CB -0.057 37.938 38.000 -0.009 0.000 1.092 73 I HN -0.521 7.696 8.210 0.011 0.000 0.434 74 L N -0.507 120.658 121.223 -0.097 0.000 2.109 74 L HA -0.310 3.980 4.340 -0.084 0.000 0.207 74 L C 1.868 178.624 176.870 -0.192 0.000 1.086 74 L CA 3.190 57.949 54.840 -0.135 0.000 0.760 74 L CB -0.072 41.892 42.059 -0.158 0.000 0.910 74 L HN -0.345 7.702 8.230 -0.084 0.132 0.437 75 I N -2.253 118.159 120.570 -0.262 0.000 2.480 75 I HA -0.390 3.641 4.170 -0.230 0.000 0.251 75 I C 1.580 177.619 176.117 -0.131 0.000 1.124 75 I CA 3.103 64.261 61.300 -0.238 0.000 1.444 75 I CB -0.028 37.789 38.000 -0.306 0.000 1.098 75 I HN -0.286 7.753 8.210 -0.285 0.000 0.428 76 K N 0.589 120.928 120.400 -0.101 0.000 2.032 76 K HA -0.397 3.890 4.320 -0.055 0.000 0.209 76 K C 2.107 178.676 176.600 -0.052 0.000 1.048 76 K CA 3.955 60.205 56.287 -0.061 0.000 0.927 76 K CB -0.275 32.199 32.500 -0.043 0.000 0.712 76 K HN -0.019 8.164 8.250 -0.111 0.000 0.441 77 R N -4.108 116.359 120.500 -0.055 0.000 2.139 77 R HA -0.297 4.023 4.340 -0.033 0.000 0.243 77 R C 1.710 177.985 176.300 -0.043 0.000 1.145 77 R CA 2.440 58.514 56.100 -0.043 0.000 0.976 77 R CB -0.260 30.015 30.300 -0.042 0.000 0.866 77 R HN -0.706 7.526 8.270 -0.063 0.000 0.449 78 R N -2.986 117.480 120.500 -0.056 0.000 2.115 78 R HA -0.172 4.144 4.340 -0.041 0.000 0.226 78 R C 2.018 178.295 176.300 -0.039 0.000 1.100 78 R CA 1.843 57.914 56.100 -0.049 0.000 0.980 78 R CB -0.158 30.103 30.300 -0.064 0.000 0.875 78 R HN -0.493 7.600 8.270 -0.072 0.134 0.445 79 Q N -1.838 117.938 119.800 -0.041 0.000 1.941 79 Q HA -0.174 4.148 4.340 -0.029 0.000 0.201 79 Q C 0.880 176.866 176.000 -0.024 0.000 0.982 79 Q CA 2.050 57.834 55.803 -0.031 0.000 0.839 79 Q CB 1.058 29.778 28.738 -0.031 0.000 0.904 79 Q HN -0.340 7.789 8.270 -0.049 0.112 0.427 80 Q N -5.139 114.647 119.800 -0.023 0.000 2.685 80 Q HA 0.274 4.603 4.340 -0.017 0.000 0.301 80 Q C -2.094 173.895 176.000 -0.017 0.000 0.924 80 Q CA -0.952 54.840 55.803 -0.018 0.000 0.755 80 Q CB 3.494 32.224 28.738 -0.014 0.000 1.470 80 Q HN -0.461 7.793 8.270 -0.026 0.000 0.434 81 K N 0.562 120.954 120.400 -0.014 0.000 2.316 81 K HA 0.100 4.412 4.320 -0.014 0.000 0.289 81 K C -0.516 176.077 176.600 -0.011 0.000 1.070 81 K CA -0.086 56.193 56.287 -0.013 0.000 0.928 81 K CB -0.037 32.457 32.500 -0.010 0.000 1.039 81 K HN 0.308 8.551 8.250 -0.012 0.000 0.480 82 I N 3.718 124.282 120.570 -0.011 0.000 3.526 82 I HA 0.071 4.236 4.170 -0.008 0.000 0.294 82 I C 0.429 176.542 176.117 -0.007 0.000 1.229 82 I CA 0.220 61.515 61.300 -0.009 0.000 1.408 82 I CB 1.126 39.120 38.000 -0.010 0.000 1.127 82 I HN 0.358 8.561 8.210 -0.013 0.000 0.439 83 R N 1.516 122.011 120.500 -0.007 0.000 4.556 83 R HA 0.021 4.358 4.340 -0.005 0.000 0.197 83 R C -0.581 175.716 176.300 -0.005 0.000 1.791 83 R CA -0.390 55.707 56.100 -0.006 0.000 1.526 83 R CB -1.935 28.361 30.300 -0.006 0.000 1.410 83 R HN 0.162 8.427 8.270 -0.009 0.000 0.826 84 K N 0.000 120.397 120.400 -0.005 0.000 0.000 84 K HA 0.000 4.318 4.320 -0.004 0.000 0.000 84 K CA 0.000 56.284 56.287 -0.004 0.000 0.000 84 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 84 K HN 0.000 8.171 8.250 -0.005 0.076 0.000