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 3i1p_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 2.611 123.013 120.400 0.003 0.000 2.404 2 K HA 0.010 4.330 4.320 -0.000 0.000 0.271 2 K C -0.659 175.949 176.600 0.012 0.000 1.130 2 K CA 0.402 56.690 56.287 0.002 0.000 1.181 2 K CB 0.335 32.834 32.500 -0.002 0.000 0.840 2 K HN 0.474 nan 8.250 nan 0.000 0.483 3 R N 1.921 122.433 120.500 0.019 0.000 2.531 3 R HA 0.016 4.356 4.340 -0.000 0.000 0.273 3 R C 1.406 177.742 176.300 0.059 0.000 1.070 3 R CA 0.266 56.391 56.100 0.042 0.000 1.112 3 R CB 0.912 31.248 30.300 0.060 0.000 1.049 3 R HN 0.837 nan 8.270 nan 0.000 0.508 4 T N -1.105 113.495 114.554 0.076 0.000 2.996 4 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 4 T C 0.821 175.622 174.700 0.167 0.000 1.126 4 T CA 0.915 63.069 62.100 0.090 0.000 1.103 4 T CB -0.182 68.728 68.868 0.070 0.000 0.870 4 T HN 0.490 nan 8.240 nan 0.000 0.528 5 F N 2.053 121.996 119.950 -0.012 0.000 2.375 5 F HA 0.454 4.981 4.527 0.000 0.000 0.361 5 F C -0.521 175.270 175.800 -0.015 0.000 1.117 5 F CA -1.240 56.750 58.000 -0.017 0.000 1.037 5 F CB 1.001 39.989 39.000 -0.019 0.000 1.192 5 F HN -0.114 nan 8.300 nan 0.000 0.452 6 Q N 8.199 127.791 119.800 -0.347 0.000 2.616 6 Q HA 0.266 4.606 4.340 -0.000 0.000 0.250 6 Q C -2.350 173.380 176.000 -0.449 0.000 0.991 6 Q CA -1.794 53.782 55.803 -0.379 0.000 0.707 6 Q CB 1.453 30.097 28.738 -0.157 0.000 1.247 6 Q HN 0.535 nan 8.270 nan 0.000 0.491 7 P HA 0.053 nan 4.420 nan 0.000 0.266 7 P C -0.615 176.562 177.300 -0.205 0.000 1.193 7 P CA 0.140 62.955 63.100 -0.476 0.000 0.770 7 P CB 0.621 32.069 31.700 -0.420 0.000 0.836 8 S N -0.049 115.585 115.700 -0.109 0.000 2.666 8 S HA 0.046 4.516 4.470 -0.000 0.000 0.165 8 S C 0.422 175.013 174.600 -0.015 0.000 0.865 8 S CA -0.663 57.505 58.200 -0.054 0.000 1.038 8 S CB -0.109 63.062 63.200 -0.048 0.000 1.507 8 S HN 0.242 nan 8.310 nan 0.000 0.422 9 V N 2.855 122.766 119.914 -0.006 0.000 2.317 9 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 9 V C 2.059 178.168 176.094 0.024 0.000 1.065 9 V CA 2.630 64.939 62.300 0.016 0.000 1.049 9 V CB -0.476 31.356 31.823 0.015 0.000 0.651 9 V HN 0.860 nan 8.190 nan 0.000 0.450 10 L N -0.383 120.850 121.223 0.017 0.000 2.042 10 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 10 L C 2.581 179.469 176.870 0.031 0.000 1.076 10 L CA 2.605 57.459 54.840 0.022 0.000 0.749 10 L CB -0.365 41.702 42.059 0.014 0.000 0.893 10 L HN 0.410 nan 8.230 nan 0.000 0.432 11 K N -0.348 120.069 120.400 0.028 0.000 2.067 11 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 11 K C 2.345 178.981 176.600 0.059 0.000 1.048 11 K CA 0.704 57.015 56.287 0.040 0.000 0.954 11 K CB -0.231 32.287 32.500 0.029 0.000 0.737 11 K HN 0.104 nan 8.250 nan 0.000 0.444 12 R N 0.718 121.246 120.500 0.046 0.000 2.211 12 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 12 R C 1.725 178.070 176.300 0.075 0.000 1.144 12 R CA 1.638 57.765 56.100 0.046 0.000 0.992 12 R CB -0.262 30.069 30.300 0.052 0.000 0.869 12 R HN 0.333 nan 8.270 nan 0.000 0.462 13 N N 0.577 119.324 118.700 0.078 0.000 2.387 13 N HA -0.075 4.665 4.740 -0.000 0.000 0.176 13 N C 1.647 177.217 175.510 0.100 0.000 1.022 13 N CA 0.503 53.608 53.050 0.092 0.000 0.883 13 N CB -0.040 38.489 38.487 0.070 0.000 1.019 13 N HN 0.196 nan 8.380 nan 0.000 0.435 14 R N -0.123 120.427 120.500 0.083 0.000 2.189 14 R HA 0.124 4.464 4.340 -0.000 0.000 0.223 14 R C 0.392 176.734 176.300 0.072 0.000 1.092 14 R CA 0.899 57.039 56.100 0.066 0.000 0.989 14 R CB 0.130 30.459 30.300 0.048 0.000 0.876 14 R HN 0.040 nan 8.270 nan 0.000 0.457 15 S N -1.288 114.489 115.700 0.128 0.000 2.741 15 S HA 0.168 4.638 4.470 -0.000 0.000 0.247 15 S C -0.737 173.928 174.600 0.108 0.000 1.050 15 S CA -0.413 57.857 58.200 0.116 0.000 1.025 15 S CB 0.596 63.882 63.200 0.144 0.000 0.897 15 S HN 0.392 nan 8.310 nan 0.000 0.508 16 H N -0.782 118.302 119.070 0.025 0.000 3.861 16 H HA 0.246 4.801 4.556 -0.000 0.000 0.266 16 H C 1.094 176.448 175.328 0.042 0.000 1.134 16 H CA -0.038 56.027 56.048 0.028 0.000 1.195 16 H CB -0.137 29.645 29.762 0.035 0.000 1.552 16 H HN 0.343 nan 8.280 nan 0.000 0.840 17 G N -0.381 108.508 108.800 0.148 0.000 2.667 17 G HA2 0.066 4.026 3.960 -0.000 0.000 0.250 17 G HA3 0.066 4.026 3.960 -0.000 0.000 0.250 17 G C 0.871 175.850 174.900 0.133 0.000 1.212 17 G CA -0.160 45.024 45.100 0.140 0.000 0.874 17 G HN 0.283 nan 8.290 nan 0.000 0.561 18 F N 0.519 120.486 119.950 0.028 0.000 2.065 18 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 18 F C 2.943 178.748 175.800 0.009 0.000 1.112 18 F CA 2.007 60.016 58.000 0.016 0.000 1.212 18 F CB 0.048 39.057 39.000 0.015 0.000 0.975 18 F HN 0.415 nan 8.300 nan 0.000 0.476 19 R N 0.063 120.582 120.500 0.033 0.000 2.117 19 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 19 R C 2.206 178.421 176.300 -0.142 0.000 1.143 19 R CA 1.310 57.364 56.100 -0.077 0.000 0.968 19 R CB -0.765 29.564 30.300 0.048 0.000 0.863 19 R HN 0.438 nan 8.270 nan 0.000 0.444 20 A N 0.308 123.073 122.820 -0.090 0.000 2.178 20 A HA -0.029 4.291 4.320 -0.000 0.000 0.211 20 A C 1.974 179.476 177.584 -0.137 0.000 1.157 20 A CA 0.430 52.412 52.037 -0.090 0.000 0.780 20 A CB -0.099 18.874 19.000 -0.045 0.000 0.828 20 A HN 0.166 nan 8.150 nan 0.000 0.476 21 R N -0.823 119.564 120.500 -0.189 0.000 2.127 21 R HA 0.168 4.508 4.340 -0.000 0.000 0.217 21 R C 1.902 178.043 176.300 -0.265 0.000 1.074 21 R CA 1.228 57.209 56.100 -0.198 0.000 0.991 21 R CB -0.201 30.006 30.300 -0.155 0.000 0.895 21 R HN 0.462 nan 8.270 nan 0.000 0.450 22 M N -0.170 119.175 119.600 -0.426 0.000 2.556 22 M HA 0.234 4.714 4.480 -0.000 0.000 0.245 22 M C -0.187 175.979 176.300 -0.224 0.000 1.128 22 M CA 0.434 55.495 55.300 -0.398 0.000 1.069 22 M CB 0.552 32.750 32.600 -0.671 0.000 1.469 22 M HN 0.143 nan 8.290 nan 0.000 0.494 23 A N 1.275 123.985 122.820 -0.183 0.000 3.157 23 A HA 0.473 4.793 4.320 -0.000 0.000 0.276 23 A C -0.105 177.424 177.584 -0.091 0.000 1.524 23 A CA -0.044 51.925 52.037 -0.114 0.000 1.236 23 A CB -0.329 18.616 19.000 -0.091 0.000 1.173 23 A HN 0.420 nan 8.150 nan 0.000 0.595 24 T N -0.607 113.895 114.554 -0.086 0.000 3.714 24 T HA 0.077 4.427 4.350 -0.000 0.000 0.443 24 T C -0.112 174.551 174.700 -0.061 0.000 1.427 24 T CA -0.412 61.648 62.100 -0.067 0.000 1.098 24 T CB 0.486 69.313 68.868 -0.068 0.000 1.430 24 T HN 0.432 nan 8.240 nan 0.000 0.447 25 K N 3.134 123.507 120.400 -0.045 0.000 2.444 25 K HA 0.253 4.573 4.320 -0.000 0.000 0.193 25 K C 1.351 177.932 176.600 -0.032 0.000 1.024 25 K CA 0.400 56.665 56.287 -0.037 0.000 1.077 25 K CB 0.016 32.499 32.500 -0.028 0.000 0.833 25 K HN 0.593 nan 8.250 nan 0.000 0.517 26 N N -1.430 117.248 118.700 -0.035 0.000 2.273 26 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 26 N C 1.251 176.739 175.510 -0.036 0.000 1.132 26 N CA 0.075 53.106 53.050 -0.031 0.000 0.887 26 N CB 0.641 39.111 38.487 -0.028 0.000 1.048 26 N HN 0.196 nan 8.380 nan 0.000 0.490 27 G N 1.244 110.015 108.800 -0.048 0.000 2.692 27 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.209 27 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.209 27 G C 1.332 176.196 174.900 -0.060 0.000 1.166 27 G CA 0.055 45.121 45.100 -0.058 0.000 0.844 27 G HN 0.196 nan 8.290 nan 0.000 0.596 28 R N 0.514 120.968 120.500 -0.076 0.000 2.153 28 R HA -0.209 4.131 4.340 -0.000 0.000 0.252 28 R C 2.206 178.481 176.300 -0.041 0.000 1.158 28 R CA 2.110 58.162 56.100 -0.081 0.000 0.975 28 R CB -0.733 29.511 30.300 -0.093 0.000 0.871 28 R HN 0.437 nan 8.270 nan 0.000 0.450 29 Q N 0.633 120.413 119.800 -0.033 0.000 2.449 29 Q HA -0.123 4.217 4.340 -0.000 0.000 0.214 29 Q C 1.649 177.642 176.000 -0.011 0.000 0.986 29 Q CA 1.378 57.170 55.803 -0.018 0.000 0.893 29 Q CB 0.121 28.848 28.738 -0.018 0.000 0.940 29 Q HN 0.424 nan 8.270 nan 0.000 0.477 30 V N 0.222 120.127 119.914 -0.014 0.000 2.591 30 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 30 V C 1.881 177.982 176.094 0.011 0.000 1.053 30 V CA 0.988 63.286 62.300 -0.004 0.000 1.068 30 V CB -0.191 31.627 31.823 -0.009 0.000 0.689 30 V HN 0.380 nan 8.190 nan 0.000 0.462 31 L N 0.188 121.421 121.223 0.017 0.000 2.633 31 L HA -0.010 4.330 4.340 -0.000 0.000 0.235 31 L C 2.251 179.144 176.870 0.037 0.000 1.163 31 L CA 0.726 55.593 54.840 0.045 0.000 0.859 31 L CB -0.532 41.573 42.059 0.077 0.000 0.973 31 L HN 0.341 nan 8.230 nan 0.000 0.451 32 A N 0.150 122.983 122.820 0.021 0.000 1.901 32 A HA -0.038 4.282 4.320 -0.000 0.000 0.210 32 A C 2.303 179.896 177.584 0.015 0.000 1.208 32 A CA 0.440 52.487 52.037 0.017 0.000 0.644 32 A CB -0.079 18.927 19.000 0.010 0.000 0.863 32 A HN 0.266 nan 8.150 nan 0.000 0.454 33 R N -0.374 120.134 120.500 0.013 0.000 2.148 33 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 33 R C 2.201 178.510 176.300 0.015 0.000 1.088 33 R CA 0.722 56.828 56.100 0.011 0.000 0.985 33 R CB -0.201 30.104 30.300 0.008 0.000 0.880 33 R HN 0.253 nan 8.270 nan 0.000 0.451 34 R N 0.748 121.261 120.500 0.021 0.000 2.080 34 R HA -0.054 4.286 4.340 -0.000 0.000 0.236 34 R C 2.003 178.318 176.300 0.025 0.000 1.137 34 R CA 1.641 57.758 56.100 0.027 0.000 0.943 34 R CB -0.300 30.025 30.300 0.041 0.000 0.846 34 R HN 0.227 nan 8.270 nan 0.000 0.431 35 R N -0.241 120.275 120.500 0.028 0.000 2.236 35 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 35 R C 1.998 178.308 176.300 0.016 0.000 1.036 35 R CA 0.723 56.837 56.100 0.023 0.000 1.001 35 R CB -0.016 30.301 30.300 0.028 0.000 0.896 35 R HN 0.165 nan 8.270 nan 0.000 0.464 36 A N 0.861 123.690 122.820 0.014 0.000 2.066 36 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 36 A C 1.706 179.296 177.584 0.009 0.000 1.157 36 A CA 1.064 53.107 52.037 0.010 0.000 0.670 36 A CB -0.003 19.002 19.000 0.009 0.000 0.804 36 A HN 0.113 nan 8.150 nan 0.000 0.453 37 K N -1.680 118.726 120.400 0.010 0.000 2.393 37 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 37 K C 1.526 178.130 176.600 0.008 0.000 1.026 37 K CA 0.501 56.793 56.287 0.009 0.000 1.064 37 K CB 0.059 32.565 32.500 0.009 0.000 0.833 37 K HN 0.521 nan 8.250 nan 0.000 0.521 38 G N 2.097 110.903 108.800 0.010 0.000 5.059 38 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.336 38 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.336 38 G C -0.121 174.785 174.900 0.009 0.000 1.364 38 G CA 0.653 45.758 45.100 0.008 0.000 1.020 38 G HN 0.380 nan 8.290 nan 0.000 0.807 39 R N -0.554 119.950 120.500 0.007 0.000 1.558 39 R HA 0.096 4.436 4.340 -0.000 0.000 0.397 39 R C 1.386 177.689 176.300 0.004 0.000 1.289 39 R CA 1.763 57.867 56.100 0.007 0.000 1.129 39 R CB -1.123 29.184 30.300 0.012 0.000 3.317 39 R HN 2.173 nan 8.270 nan 0.000 0.487 40 A N 5.658 128.478 122.820 0.001 0.000 1.848 40 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 40 A C 0.650 178.231 177.584 -0.005 0.000 1.220 40 A CA 1.926 53.960 52.037 -0.004 0.000 0.645 40 A CB -0.226 18.772 19.000 -0.004 0.000 0.842 40 A HN 0.690 nan 8.150 nan 0.000 0.451 41 R N -0.125 120.374 120.500 -0.002 0.000 2.296 41 R HA 0.337 4.677 4.340 -0.000 0.000 0.327 41 R C 0.358 176.664 176.300 0.011 0.000 1.137 41 R CA -0.424 55.675 56.100 -0.001 0.000 1.020 41 R CB 0.503 30.804 30.300 0.001 0.000 1.110 41 R HN 0.382 nan 8.270 nan 0.000 0.499 42 L N 1.699 122.929 121.223 0.011 0.000 2.456 42 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 42 L C 1.183 178.090 176.870 0.062 0.000 1.148 42 L CA 1.903 56.763 54.840 0.034 0.000 0.825 42 L CB 0.215 42.296 42.059 0.036 0.000 0.937 42 L HN 0.699 nan 8.230 nan 0.000 0.450 43 T N -2.736 111.854 114.554 0.060 0.000 3.824 43 T HA 0.018 4.368 4.350 -0.000 0.000 0.308 43 T C 0.259 175.005 174.700 0.076 0.000 0.879 43 T CA 0.498 62.653 62.100 0.091 0.000 0.882 43 T CB -0.635 68.331 68.868 0.164 0.000 1.185 43 T HN 0.352 nan 8.240 nan 0.000 0.730 44 V N 1.764 121.705 119.914 0.044 0.000 4.931 44 V HA -0.241 3.879 4.120 -0.000 0.000 0.254 44 V C 0.894 177.017 176.094 0.049 0.000 0.620 44 V CA 1.557 63.877 62.300 0.034 0.000 0.715 44 V CB -3.371 28.469 31.823 0.028 0.000 0.589 44 V HN 0.810 nan 8.190 nan 0.000 0.982 45 S N -2.774 112.960 115.700 0.057 0.000 2.701 45 S HA 0.411 4.881 4.470 -0.000 0.000 0.220 45 S C 0.437 175.065 174.600 0.046 0.000 0.954 45 S CA 0.188 58.433 58.200 0.076 0.000 0.936 45 S CB 0.319 63.595 63.200 0.127 0.000 0.777 45 S HN 0.836 nan 8.310 nan 0.000 0.518 46 K N 0.000 120.415 120.400 0.026 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.295 56.287 0.014 0.000 0.838 46 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543