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 3lk3_1_T DATA FIRST_RESID 971 DATA SEQUENCE ISELPSEEGK KLEHFTKLRP KRNKKQQPTQ AAVCXXXXXX XXXXXXXXXX DATA SEQUENCE RVDEGVDEFF TKKVT 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 971 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 971 I C 0.000 176.117 176.117 0.001 0.000 1.063 971 I CA 0.000 61.300 61.300 0.000 0.000 1.566 971 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 972 S N 1.664 117.365 115.700 0.001 0.000 2.752 972 S HA 0.665 5.137 4.470 0.003 0.000 0.284 972 S C -0.987 173.614 174.600 0.002 0.000 1.189 972 S CA -0.584 57.617 58.200 0.001 0.000 0.835 972 S CB 1.260 64.461 63.200 0.002 0.000 1.192 972 S HN 1.146 9.456 8.310 -0.000 0.000 0.506 973 E N 0.734 120.935 120.200 0.003 0.000 2.290 973 E HA 0.425 4.777 4.350 0.003 0.000 0.277 973 E C -0.898 175.704 176.600 0.004 0.000 1.035 973 E CA -0.593 55.809 56.400 0.003 0.000 0.873 973 E CB 0.235 29.938 29.700 0.004 0.000 1.029 973 E HN 0.523 8.883 8.360 -0.000 0.000 0.419 974 L N 5.315 126.541 121.223 0.004 0.000 2.357 974 L HA 0.422 4.764 4.340 0.003 0.000 0.273 974 L C -1.732 175.142 176.870 0.005 0.000 1.080 974 L CA -2.401 52.442 54.840 0.005 0.000 0.803 974 L CB 0.480 42.542 42.059 0.005 0.000 1.174 974 L HN 0.597 8.827 8.230 -0.000 0.000 0.443 975 P HA 0.022 4.442 4.420 -0.000 0.000 0.264 975 P C -0.767 176.536 177.300 0.006 0.000 1.183 975 P CA 0.141 63.244 63.100 0.005 0.000 0.763 975 P CB 0.669 32.372 31.700 0.005 0.000 0.807 976 S N 1.651 117.354 115.700 0.005 0.000 2.519 976 S HA 0.212 4.684 4.470 0.003 0.000 0.309 976 S C 0.198 174.800 174.600 0.004 0.000 1.100 976 S CA -0.564 57.640 58.200 0.006 0.000 1.059 976 S CB 0.540 63.743 63.200 0.006 0.000 1.008 976 S HN 0.279 8.589 8.310 -0.000 0.000 0.478 977 E N 3.123 123.326 120.200 0.004 0.000 2.423 977 E HA 0.144 4.496 4.350 0.003 0.000 0.198 977 E C 0.333 176.934 176.600 0.002 0.000 1.038 977 E CA 0.086 56.488 56.400 0.003 0.000 1.011 977 E CB 0.436 30.139 29.700 0.004 0.000 1.118 977 E HN 0.735 9.095 8.360 -0.000 0.000 0.451 978 E N -0.571 119.629 120.200 0.001 0.000 2.400 978 E HA 0.085 4.437 4.350 0.003 0.000 0.195 978 E C 1.263 177.860 176.600 -0.005 0.000 1.012 978 E CA 0.439 56.838 56.400 -0.002 0.000 0.875 978 E CB 0.605 30.303 29.700 -0.004 0.000 0.859 978 E HN 0.348 8.708 8.360 -0.000 0.000 0.498 979 G N 1.708 110.505 108.800 -0.004 0.000 3.909 979 G HA2 -0.320 3.642 3.960 0.003 0.000 0.218 979 G HA3 -0.320 3.642 3.960 0.003 0.000 0.218 979 G C 0.133 175.029 174.900 -0.007 0.000 1.404 979 G CA 0.684 45.782 45.100 -0.004 0.000 0.905 979 G HN 0.242 8.532 8.290 -0.000 0.000 0.589 980 K N 0.698 121.091 120.400 -0.012 0.000 2.400 980 K HA 0.747 5.069 4.320 0.003 0.000 0.246 980 K C -0.147 176.438 176.600 -0.025 0.000 0.995 980 K CA -0.866 55.411 56.287 -0.017 0.000 0.840 980 K CB 2.019 34.507 32.500 -0.019 0.000 1.293 980 K HN 0.388 8.638 8.250 -0.000 0.000 0.445 981 K N 1.412 121.794 120.400 -0.030 0.000 2.319 981 K HA 0.164 4.486 4.320 0.003 0.000 0.265 981 K C -0.522 176.022 176.600 -0.093 0.000 1.000 981 K CA -0.291 55.971 56.287 -0.042 0.000 0.943 981 K CB 0.361 32.842 32.500 -0.032 0.000 0.950 981 K HN 0.515 8.765 8.250 -0.000 0.000 0.485 982 L N 3.490 124.638 121.223 -0.126 0.000 2.397 982 L HA 0.126 4.468 4.340 0.003 0.000 0.271 982 L C 0.519 177.086 176.870 -0.505 0.000 1.148 982 L CA -0.164 54.533 54.840 -0.238 0.000 0.825 982 L CB 0.741 42.705 42.059 -0.159 0.000 1.117 982 L HN 0.708 8.938 8.230 -0.000 0.000 0.456 983 E N 2.110 122.015 120.200 -0.493 0.000 2.216 983 E HA 0.314 4.666 4.350 0.003 0.000 0.279 983 E C -1.120 175.055 176.600 -0.708 0.000 0.997 983 E CA -0.830 55.245 56.400 -0.541 0.000 0.817 983 E CB 1.130 30.702 29.700 -0.213 0.000 1.096 983 E HN 0.459 8.819 8.360 -0.000 0.000 0.393 984 H N 3.568 122.580 119.070 -0.098 0.000 2.661 984 H HA 0.142 4.700 4.556 0.003 0.000 0.290 984 H C -0.165 175.214 175.328 0.084 0.000 1.082 984 H CA -0.806 55.193 56.048 -0.081 0.000 1.234 984 H CB 0.223 29.967 29.762 -0.030 0.000 1.387 984 H HN 0.584 8.864 8.280 -0.000 0.000 0.476 985 F N 1.779 121.774 119.950 0.075 0.000 2.293 985 F HA -0.142 4.386 4.527 0.003 0.000 0.300 985 F C 2.643 178.471 175.800 0.047 0.000 1.086 985 F CA 1.310 59.335 58.000 0.042 0.000 1.375 985 F CB -0.718 38.297 39.000 0.024 0.000 1.045 985 F HN 0.443 8.743 8.300 -0.000 0.000 0.516 986 T N -2.833 111.867 114.554 0.243 0.000 3.072 986 T HA -0.083 4.269 4.350 0.003 0.000 0.266 986 T C 1.849 176.614 174.700 0.109 0.000 1.127 986 T CA 0.558 62.744 62.100 0.143 0.000 1.107 986 T CB -0.244 68.682 68.868 0.097 0.000 0.910 986 T HN 0.176 8.416 8.240 -0.000 0.000 0.513 987 K N 0.852 121.331 120.400 0.132 0.000 2.057 987 K HA 0.045 4.367 4.320 0.003 0.000 0.207 987 K C 1.728 178.375 176.600 0.079 0.000 1.049 987 K CA 1.175 57.521 56.287 0.098 0.000 0.931 987 K CB -0.337 32.236 32.500 0.121 0.000 0.714 987 K HN 0.391 8.641 8.250 -0.000 0.000 0.440 988 L N 0.696 121.974 121.223 0.092 0.000 2.599 988 L HA 0.041 4.382 4.340 0.003 0.000 0.230 988 L C 0.714 177.606 176.870 0.038 0.000 1.141 988 L CA 0.165 55.040 54.840 0.058 0.000 0.877 988 L CB -0.215 41.875 42.059 0.052 0.000 1.009 988 L HN -0.027 8.203 8.230 -0.000 0.000 0.447 989 R N 0.773 121.300 120.500 0.045 0.000 2.811 989 R HA 0.111 4.453 4.340 0.003 0.000 0.265 989 R C -1.841 174.471 176.300 0.020 0.000 1.026 989 R CA -1.434 54.683 56.100 0.030 0.000 1.142 989 R CB -0.548 29.773 30.300 0.035 0.000 1.027 989 R HN -0.097 8.173 8.270 -0.000 0.000 0.465 990 P HA -0.083 4.337 4.420 -0.000 0.000 0.266 990 P C -0.861 176.446 177.300 0.011 0.000 1.186 990 P CA 0.363 63.469 63.100 0.009 0.000 0.767 990 P CB 0.471 32.175 31.700 0.006 0.000 0.820 991 K N 2.231 122.636 120.400 0.009 0.000 2.207 991 K HA 0.425 4.747 4.320 0.003 0.000 0.255 991 K C -0.545 176.058 176.600 0.006 0.000 0.941 991 K CA -0.837 55.455 56.287 0.009 0.000 0.825 991 K CB 1.245 33.751 32.500 0.009 0.000 1.119 991 K HN 0.321 8.571 8.250 -0.000 0.000 0.430 992 R N 3.562 124.066 120.500 0.006 0.000 2.371 992 R HA 0.225 4.567 4.340 0.003 0.000 0.312 992 R C -0.974 175.328 176.300 0.004 0.000 0.980 992 R CA -0.650 55.453 56.100 0.005 0.000 0.867 992 R CB 0.528 30.831 30.300 0.005 0.000 1.163 992 R HN 0.625 8.895 8.270 -0.000 0.000 0.492 993 N N 3.975 122.676 118.700 0.003 0.000 2.438 993 N HA 0.018 4.760 4.740 0.003 0.000 0.267 993 N C -0.513 174.998 175.510 0.002 0.000 1.222 993 N CA 0.482 53.534 53.050 0.003 0.000 0.930 993 N CB 0.864 39.352 38.487 0.002 0.000 1.083 993 N HN 0.412 8.792 8.380 -0.000 0.000 0.476 994 K N 1.725 122.126 120.400 0.002 0.000 2.098 994 K HA 0.262 4.584 4.320 0.003 0.000 0.244 994 K C 1.027 177.628 176.600 0.001 0.000 1.014 994 K CA -0.665 55.622 56.287 0.001 0.000 0.917 994 K CB 1.273 33.773 32.500 0.001 0.000 1.072 994 K HN 0.283 8.533 8.250 -0.000 0.000 0.477 995 K N 0.560 120.960 120.400 0.001 0.000 2.262 995 K HA 0.023 4.345 4.320 0.003 0.000 0.200 995 K C 0.370 176.970 176.600 0.000 0.000 1.058 995 K CA 0.707 56.994 56.287 0.001 0.000 0.974 995 K CB 0.365 32.866 32.500 0.001 0.000 0.910 995 K HN 0.362 8.613 8.250 -0.000 0.000 0.484 996 Q N 1.408 121.209 119.800 0.000 0.000 2.331 996 Q HA 0.166 4.508 4.340 0.003 0.000 0.267 996 Q C -1.034 174.966 176.000 -0.000 0.000 1.006 996 Q CA -0.278 55.525 55.803 -0.000 0.000 0.818 996 Q CB 1.522 30.260 28.738 -0.000 0.000 1.276 996 Q HN -0.060 8.210 8.270 -0.000 0.000 0.450 997 Q N 3.001 122.801 119.800 -0.001 0.000 2.260 997 Q HA 0.435 4.777 4.340 0.003 0.000 0.242 997 Q C -1.903 174.097 176.000 -0.001 0.000 0.932 997 Q CA -1.694 54.109 55.803 -0.001 0.000 0.891 997 Q CB 0.412 29.149 28.738 -0.001 0.000 1.222 997 Q HN 0.564 8.834 8.270 -0.000 0.000 0.453 998 P HA 0.004 4.424 4.420 -0.000 0.000 0.266 998 P C 0.234 177.533 177.300 -0.002 0.000 1.193 998 P CA 0.335 63.433 63.100 -0.002 0.000 0.770 998 P CB 0.605 32.303 31.700 -0.003 0.000 0.836 999 T N -0.034 114.519 114.554 -0.002 0.000 3.033 999 T HA 0.054 4.406 4.350 0.003 0.000 0.248 999 T C 0.416 175.114 174.700 -0.003 0.000 1.040 999 T CA 0.801 62.900 62.100 -0.003 0.000 1.133 999 T CB 0.097 68.964 68.868 -0.002 0.000 0.895 999 T HN 0.445 8.685 8.240 -0.000 0.000 0.465 1000 Q N -1.287 118.511 119.800 -0.003 0.000 2.421 1000 Q HA 0.678 5.020 4.340 0.003 0.000 0.280 1000 Q C 0.474 176.471 176.000 -0.004 0.000 1.085 1000 Q CA -0.486 55.315 55.803 -0.004 0.000 0.807 1000 Q CB 1.988 30.724 28.738 -0.003 0.000 1.405 1000 Q HN 0.145 8.415 8.270 -0.000 0.000 0.419 1001 A N 0.793 123.610 122.820 -0.005 0.000 1.969 1001 A HA 0.198 4.520 4.320 0.003 0.000 0.218 1001 A C 0.704 178.285 177.584 -0.005 0.000 1.169 1001 A CA 1.673 53.707 52.037 -0.006 0.000 0.635 1001 A CB -0.087 18.908 19.000 -0.008 0.000 0.810 1001 A HN 0.613 8.763 8.150 -0.000 0.000 0.445 1002 A N -1.467 121.350 122.820 -0.004 0.000 2.322 1002 A HA 0.693 5.015 4.320 0.003 0.000 0.327 1002 A C -0.645 176.938 177.584 -0.002 0.000 1.134 1002 A CA -0.442 51.593 52.037 -0.003 0.000 0.831 1002 A CB 1.442 20.440 19.000 -0.003 0.000 1.288 1002 A HN 0.476 8.626 8.150 -0.000 0.000 0.472 1003 V N -0.917 118.996 119.914 -0.001 0.000 3.049 1003 V HA 0.658 4.780 4.120 0.003 0.000 0.309 1003 V C -0.451 175.643 176.094 0.000 0.000 1.148 1003 V CA -0.327 61.972 62.300 -0.001 0.000 0.990 1003 V CB 1.817 33.640 31.823 -0.000 0.000 1.039 1003 V HN 1.235 9.425 8.190 -0.000 0.000 0.430 1022 V N 1.759 121.678 119.914 0.009 0.000 3.572 1022 V HA 0.091 4.213 4.120 0.003 0.000 0.260 1022 V C 0.753 176.849 176.094 0.003 0.000 1.324 1022 V CA 1.905 64.208 62.300 0.005 0.000 1.068 1022 V CB 0.419 32.245 31.823 0.005 0.000 0.837 1022 V HN 1.000 9.190 8.190 -0.000 0.000 0.450 1023 D N -0.713 119.692 120.400 0.008 0.000 1.616 1023 D HA -0.174 4.468 4.640 0.003 0.000 0.233 1023 D C 0.460 176.776 176.300 0.027 0.000 0.929 1023 D CA 0.922 54.936 54.000 0.023 0.000 1.134 1023 D CB -1.110 39.704 40.800 0.022 0.000 1.434 1023 D HN 0.462 8.832 8.370 -0.000 0.000 0.733 1024 E N -0.221 119.989 120.200 0.015 0.000 2.344 1024 E HA 0.398 4.750 4.350 0.003 0.000 0.270 1024 E C 1.279 177.888 176.600 0.015 0.000 1.021 1024 E CA 0.917 57.328 56.400 0.017 0.000 0.887 1024 E CB 0.421 30.126 29.700 0.009 0.000 0.997 1024 E HN 0.602 8.962 8.360 -0.000 0.000 0.429 1025 G N 2.607 111.425 108.800 0.030 0.000 2.253 1025 G HA2 -0.315 3.647 3.960 0.003 0.000 0.251 1025 G HA3 -0.315 3.647 3.960 0.003 0.000 0.251 1025 G C 0.913 175.849 174.900 0.060 0.000 0.998 1025 G CA 0.294 45.415 45.100 0.034 0.000 0.621 1025 G HN 0.485 8.775 8.290 -0.000 0.000 0.524 1026 V N 1.025 120.980 119.914 0.068 0.000 2.453 1026 V HA -0.059 4.063 4.120 0.003 0.000 0.247 1026 V C 2.538 178.797 176.094 0.275 0.000 1.048 1026 V CA 2.429 64.803 62.300 0.124 0.000 1.049 1026 V CB -0.367 31.533 31.823 0.128 0.000 0.672 1026 V HN 0.377 8.567 8.190 -0.000 0.000 0.457 1027 D N 0.518 121.049 120.400 0.217 0.000 2.104 1027 D HA -0.177 4.465 4.640 0.003 0.000 0.194 1027 D C 2.167 178.605 176.300 0.230 0.000 0.994 1027 D CA 1.508 55.652 54.000 0.240 0.000 0.830 1027 D CB -0.132 40.750 40.800 0.136 0.000 0.959 1027 D HN 0.518 8.888 8.370 -0.000 0.000 0.452 1028 E N -0.298 119.990 120.200 0.147 0.000 2.347 1028 E HA -0.072 4.280 4.350 0.003 0.000 0.196 1028 E C 1.645 178.288 176.600 0.072 0.000 1.008 1028 E CA -0.008 56.450 56.400 0.096 0.000 0.852 1028 E CB -0.334 29.405 29.700 0.065 0.000 0.783 1028 E HN 0.260 8.620 8.360 -0.000 0.000 0.505 1029 F N -0.073 119.813 119.950 -0.106 0.000 2.161 1029 F HA -0.137 4.394 4.527 0.007 0.000 0.300 1029 F C 1.170 176.749 175.800 -0.368 0.000 1.089 1029 F CA 1.279 59.102 58.000 -0.296 0.000 1.282 1029 F CB -0.011 38.694 39.000 -0.492 0.000 1.010 1029 F HN -0.017 8.283 8.300 -0.000 0.000 0.485 1030 F N -0.720 119.252 119.950 0.037 0.000 2.765 1030 F HA 0.078 4.604 4.527 -0.003 0.000 0.302 1030 F C 1.971 177.736 175.800 -0.058 0.000 1.111 1030 F CA 0.775 58.747 58.000 -0.047 0.000 1.359 1030 F CB -0.263 38.767 39.000 0.051 0.000 1.097 1030 F HN 0.011 8.311 8.300 -0.000 0.000 0.577 1031 T N -4.556 110.045 114.554 0.079 0.000 3.028 1031 T HA 0.128 4.480 4.350 0.003 0.000 0.250 1031 T C 0.878 175.569 174.700 -0.014 0.000 0.979 1031 T CA -0.311 61.814 62.100 0.041 0.000 1.004 1031 T CB 0.035 68.940 68.868 0.061 0.000 1.120 1031 T HN -0.291 7.949 8.240 -0.000 0.000 0.482 1032 K N 2.295 122.673 120.400 -0.037 0.000 2.524 1032 K HA 0.221 4.543 4.320 0.003 0.000 0.279 1032 K C -0.334 176.227 176.600 -0.065 0.000 0.993 1032 K CA 0.723 56.983 56.287 -0.045 0.000 1.030 1032 K CB 0.334 32.807 32.500 -0.045 0.000 0.891 1032 K HN 0.246 8.496 8.250 -0.000 0.000 0.488 1033 K N 1.317 121.692 120.400 -0.043 0.000 2.569 1033 K HA 0.050 4.372 4.320 0.003 0.000 0.259 1033 K C 0.818 177.401 176.600 -0.028 0.000 0.932 1033 K CA -0.307 55.955 56.287 -0.041 0.000 0.833 1033 K CB 1.688 34.169 32.500 -0.033 0.000 1.340 1033 K HN 0.215 8.465 8.250 -0.000 0.000 0.429 1034 V N -0.558 119.339 119.914 -0.028 0.000 2.594 1034 V HA -0.096 4.026 4.120 0.003 0.000 0.253 1034 V C 1.427 177.512 176.094 -0.014 0.000 1.069 1034 V CA 1.174 63.462 62.300 -0.019 0.000 1.082 1034 V CB -0.797 31.015 31.823 -0.018 0.000 0.680 1034 V HN 0.717 8.907 8.190 -0.000 0.000 0.469 1035 T N 0.000 114.545 114.554 -0.015 0.000 0.000 1035 T HA 0.000 4.352 4.350 0.003 0.000 0.000 1035 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 1035 T CB 0.000 68.862 68.868 -0.011 0.000 0.000 1035 T HN 0.000 8.240 8.240 -0.000 0.000 0.000