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 2k1a_1_A DATA FIRST_RESID 957 DATA SEQUENCE GALEERAIPI WWVLVGVLGG LLLLTILVLA MWKVGFFKRN RP 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 957 G HA2 0.000 nan 3.960 nan 0.000 0.244 957 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 957 G C 0.000 174.903 174.900 0.005 0.000 0.946 957 G CA 0.000 45.102 45.100 0.003 0.000 0.502 958 A N -1.023 121.801 122.820 0.007 0.000 1.429 958 A HA 0.154 4.480 4.320 0.011 0.000 0.212 958 A C 0.247 177.839 177.584 0.013 0.000 1.863 958 A CA 0.336 52.379 52.037 0.010 0.000 1.494 958 A CB -0.059 18.947 19.000 0.010 0.000 1.413 958 A HN -0.524 7.630 8.150 0.007 0.000 0.338 959 L N -1.226 120.003 121.223 0.011 0.000 2.083 959 L HA -0.166 4.184 4.340 0.015 0.000 0.209 959 L C 0.323 177.201 176.870 0.013 0.000 1.083 959 L CA 0.890 55.737 54.840 0.013 0.000 0.752 959 L CB -0.803 41.262 42.059 0.010 0.000 0.899 959 L HN -0.251 7.984 8.230 0.009 0.000 0.433 960 E N -1.121 119.084 120.200 0.009 0.000 2.565 960 E HA -0.159 4.194 4.350 0.005 0.000 0.268 960 E C 0.095 176.701 176.600 0.010 0.000 1.000 960 E CA 0.661 57.065 56.400 0.007 0.000 0.964 960 E CB 0.459 30.161 29.700 0.003 0.000 0.955 960 E HN -0.277 8.081 8.360 0.008 0.006 0.459 961 E N 3.750 123.955 120.200 0.008 0.000 2.028 961 E HA 0.149 4.513 4.350 0.023 0.000 0.275 961 E C -0.579 176.024 176.600 0.006 0.000 1.171 961 E CA -0.434 55.974 56.400 0.013 0.000 1.186 961 E CB -2.028 27.680 29.700 0.013 0.000 1.256 961 E HN 0.474 8.836 8.360 0.004 0.000 0.474 962 R N 0.985 121.489 120.500 0.008 0.000 2.159 962 R HA -0.350 3.984 4.340 -0.010 0.000 0.237 962 R C 0.459 176.761 176.300 0.004 0.000 1.131 962 R CA 1.954 58.054 56.100 0.000 0.000 0.982 962 R CB -0.167 30.137 30.300 0.006 0.000 0.868 962 R HN -0.354 7.882 8.270 0.013 0.042 0.453 963 A N -3.149 119.688 122.820 0.028 0.000 3.930 963 A HA -0.308 4.061 4.320 0.080 0.000 0.267 963 A C -0.353 177.282 177.584 0.085 0.000 0.971 963 A CA 1.100 53.173 52.037 0.061 0.000 1.197 963 A CB -1.629 17.392 19.000 0.035 0.000 1.073 963 A HN 0.033 8.172 8.150 0.030 0.029 0.871 964 I N -2.612 117.987 120.570 0.049 0.000 2.759 964 I HA -0.309 3.881 4.170 0.033 0.000 0.126 964 I C -2.479 173.693 176.117 0.090 0.000 0.886 964 I CA -1.676 59.652 61.300 0.048 0.000 2.785 964 I CB -1.363 36.655 38.000 0.030 0.000 0.583 964 I HN -0.087 7.982 8.210 0.028 0.158 0.352 965 P HA 0.074 4.780 4.420 0.356 -0.072 0.238 965 P C 0.533 177.990 177.300 0.262 0.000 1.679 965 P CA -0.595 62.680 63.100 0.291 0.000 1.080 965 P CB -1.660 30.227 31.700 0.312 0.000 1.961 966 I N 0.857 121.480 120.570 0.087 0.000 2.300 966 I HA -0.524 3.624 4.170 -0.038 0.000 0.252 966 I C 1.192 177.248 176.117 -0.103 0.000 1.119 966 I CA 4.360 65.607 61.300 -0.089 0.000 1.384 966 I CB -0.050 37.786 38.000 -0.273 0.000 1.062 966 I HN 0.754 8.950 8.210 0.080 0.061 0.426 967 W N -2.795 118.571 121.300 0.109 0.000 2.379 967 W HA -0.321 4.340 4.660 0.002 0.000 0.307 967 W C 1.790 178.320 176.519 0.018 0.000 1.200 967 W CA 2.776 60.144 57.345 0.038 0.000 1.297 967 W CB -0.685 28.780 29.460 0.008 0.000 1.140 967 W HN -0.292 7.984 8.180 0.197 0.022 0.507 968 W N -1.680 119.758 121.300 0.230 0.000 2.402 968 W HA -0.341 4.400 4.660 0.136 0.000 0.286 968 W C 2.213 178.779 176.519 0.079 0.000 1.221 968 W CA 3.797 61.221 57.345 0.132 0.000 1.257 968 W CB -0.433 29.086 29.460 0.099 0.000 1.120 968 W HN -0.035 8.457 8.180 0.692 0.103 0.551 969 V N 0.500 120.570 119.914 0.260 0.000 2.307 969 V HA -0.453 3.754 4.120 0.145 0.000 0.245 969 V C 1.986 178.127 176.094 0.079 0.000 1.045 969 V CA 3.975 66.355 62.300 0.134 0.000 1.024 969 V CB -0.803 31.063 31.823 0.071 0.000 0.651 969 V HN 0.540 8.679 8.190 0.270 0.213 0.449 970 L N -0.436 120.815 121.223 0.046 0.000 2.046 970 L HA -0.348 3.990 4.340 -0.004 0.000 0.208 970 L C 2.090 178.983 176.870 0.039 0.000 1.077 970 L CA 3.694 58.541 54.840 0.012 0.000 0.747 970 L CB -0.444 41.594 42.059 -0.037 0.000 0.896 970 L HN 0.350 8.425 8.230 0.047 0.183 0.432 971 V N -0.785 119.159 119.914 0.051 0.000 2.295 971 V HA -0.486 3.632 4.120 -0.003 0.000 0.246 971 V C 2.110 178.224 176.094 0.032 0.000 1.049 971 V CA 4.642 66.944 62.300 0.004 0.000 1.024 971 V CB -0.779 30.976 31.823 -0.113 0.000 0.648 971 V HN 0.728 8.770 8.190 0.080 0.197 0.447 972 G N -0.834 108.015 108.800 0.082 0.000 2.440 972 G HA2 -0.285 3.730 3.960 0.092 0.000 0.218 972 G HA3 -0.285 3.744 3.960 0.115 0.000 0.218 972 G C 1.540 176.476 174.900 0.059 0.000 1.154 972 G CA 2.468 47.623 45.100 0.090 0.000 0.767 972 G HN 0.536 8.705 8.290 0.116 0.191 0.552 973 V N 3.389 123.332 119.914 0.048 0.000 2.307 973 V HA -0.352 3.789 4.120 0.035 0.000 0.245 973 V C 2.086 178.198 176.094 0.029 0.000 1.045 973 V CA 2.873 65.194 62.300 0.034 0.000 1.024 973 V CB -0.681 31.156 31.823 0.023 0.000 0.651 973 V HN 0.017 8.229 8.190 0.053 0.010 0.449 974 L N -0.913 120.325 121.223 0.025 0.000 2.046 974 L HA -0.384 3.969 4.340 0.020 0.000 0.208 974 L C 2.477 179.361 176.870 0.023 0.000 1.077 974 L CA 3.322 58.175 54.840 0.021 0.000 0.747 974 L CB -0.906 41.163 42.059 0.017 0.000 0.896 974 L HN 0.364 8.609 8.230 0.026 0.000 0.432 975 G N -2.085 106.730 108.800 0.025 0.000 2.404 975 G HA2 -0.292 3.681 3.960 0.021 0.000 0.215 975 G HA3 -0.292 3.685 3.960 0.028 0.000 0.215 975 G C 1.044 175.965 174.900 0.035 0.000 1.174 975 G CA 2.131 47.247 45.100 0.027 0.000 0.780 975 G HN 0.702 8.890 8.290 0.026 0.117 0.537 976 G N 1.417 110.241 108.800 0.040 0.000 2.422 976 G HA2 -0.263 3.723 3.960 0.043 0.000 0.218 976 G HA3 -0.263 3.722 3.960 0.042 0.000 0.218 976 G C 0.775 175.700 174.900 0.041 0.000 1.146 976 G CA 1.691 46.816 45.100 0.042 0.000 0.769 976 G HN 0.543 8.730 8.290 0.042 0.127 0.547 977 L N 2.007 123.252 121.223 0.037 0.000 2.056 977 L HA -0.172 4.192 4.340 0.039 0.000 0.207 977 L C 1.716 178.611 176.870 0.041 0.000 1.078 977 L CA 2.673 57.535 54.840 0.037 0.000 0.749 977 L CB -0.058 42.018 42.059 0.029 0.000 0.901 977 L HN 0.215 8.265 8.230 0.034 0.201 0.433 978 L N -1.144 120.101 121.223 0.037 0.000 2.017 978 L HA -0.495 3.868 4.340 0.039 0.000 0.208 978 L C 2.075 178.973 176.870 0.046 0.000 1.073 978 L CA 3.761 58.624 54.840 0.038 0.000 0.745 978 L CB -0.256 41.820 42.059 0.028 0.000 0.894 978 L HN 0.214 8.273 8.230 0.032 0.191 0.432 979 L N -1.733 119.517 121.223 0.044 0.000 2.046 979 L HA -0.446 3.922 4.340 0.046 0.000 0.208 979 L C 2.257 179.165 176.870 0.062 0.000 1.077 979 L CA 3.416 58.285 54.840 0.048 0.000 0.747 979 L CB -0.391 41.694 42.059 0.044 0.000 0.896 979 L HN 0.416 8.559 8.230 0.040 0.112 0.432 980 L N -1.832 119.430 121.223 0.064 0.000 2.046 980 L HA -0.484 3.908 4.340 0.086 0.000 0.208 980 L C 2.479 179.411 176.870 0.103 0.000 1.077 980 L CA 3.632 58.521 54.840 0.082 0.000 0.747 980 L CB -0.673 41.429 42.059 0.072 0.000 0.896 980 L HN 0.424 8.580 8.230 0.056 0.108 0.432 981 T N 2.216 116.822 114.554 0.087 0.000 2.708 981 T HA -0.398 4.015 4.350 0.105 0.000 0.266 981 T C 2.183 176.952 174.700 0.116 0.000 1.037 981 T CA 4.699 66.857 62.100 0.096 0.000 1.146 981 T CB -0.435 68.476 68.868 0.072 0.000 0.865 981 T HN 0.275 8.376 8.240 0.070 0.181 0.435 982 I N 1.620 122.245 120.570 0.093 0.000 2.226 982 I HA -0.487 3.738 4.170 0.091 0.000 0.245 982 I C 1.792 177.977 176.117 0.114 0.000 1.100 982 I CA 4.336 65.690 61.300 0.090 0.000 1.374 982 I CB -0.285 37.752 38.000 0.062 0.000 1.057 982 I HN 0.398 8.547 8.210 0.077 0.106 0.413 983 L N -1.094 120.196 121.223 0.112 0.000 2.083 983 L HA -0.376 4.023 4.340 0.097 0.000 0.209 983 L C 2.402 179.395 176.870 0.206 0.000 1.083 983 L CA 3.471 58.385 54.840 0.122 0.000 0.752 983 L CB -0.469 41.647 42.059 0.095 0.000 0.899 983 L HN 0.062 8.351 8.230 0.098 0.000 0.433 984 V N -0.138 119.931 119.914 0.258 0.000 2.270 984 V HA -0.407 4.109 4.120 0.660 0.000 0.245 984 V C 2.454 178.816 176.094 0.447 0.000 1.043 984 V CA 3.978 66.538 62.300 0.433 0.000 1.014 984 V CB -0.457 31.542 31.823 0.294 0.000 0.645 984 V HN 0.105 8.211 8.190 0.199 0.204 0.447 985 L N -1.242 120.172 121.223 0.319 0.000 2.056 985 L HA -0.399 4.234 4.340 0.488 0.000 0.207 985 L C 2.158 179.199 176.870 0.286 0.000 1.078 985 L CA 3.193 58.230 54.840 0.328 0.000 0.749 985 L CB -0.774 41.400 42.059 0.192 0.000 0.901 985 L HN 0.526 8.783 8.230 0.242 0.117 0.433 986 A N -0.589 122.359 122.820 0.213 0.000 1.877 986 A HA -0.340 4.048 4.320 0.113 0.000 0.216 986 A C 1.954 179.662 177.584 0.206 0.000 1.186 986 A CA 3.179 55.309 52.037 0.154 0.000 0.620 986 A CB -0.827 18.232 19.000 0.098 0.000 0.822 986 A HN 0.641 8.788 8.150 0.193 0.119 0.443 987 M N -2.339 117.426 119.600 0.276 0.000 2.279 987 M HA -0.380 4.231 4.480 0.217 0.000 0.264 987 M C 1.399 178.001 176.300 0.504 0.000 1.062 987 M CA 3.713 59.206 55.300 0.322 0.000 1.099 987 M CB -0.036 32.717 32.600 0.254 0.000 1.394 987 M HN -0.192 8.155 8.290 0.278 0.109 0.426 988 W N -0.926 120.571 121.300 0.329 0.000 2.453 988 W HA -0.264 4.600 4.660 0.340 0.000 0.289 988 W C 1.743 178.354 176.519 0.154 0.000 1.215 988 W CA 1.670 59.175 57.345 0.265 0.000 1.297 988 W CB -0.319 29.237 29.460 0.160 0.000 1.113 988 W HN -0.290 8.117 8.180 0.617 0.143 0.551 989 K N -0.896 119.648 120.400 0.240 0.000 2.057 989 K HA -0.260 4.019 4.320 -0.069 0.000 0.206 989 K C 1.826 178.483 176.600 0.095 0.000 1.050 989 K CA 2.699 59.018 56.287 0.054 0.000 0.935 989 K CB 0.082 32.597 32.500 0.024 0.000 0.715 989 K HN -0.429 7.790 8.250 0.291 0.205 0.439 990 V N -4.720 115.280 119.914 0.143 0.000 3.380 990 V HA -0.026 4.139 4.120 0.074 0.000 0.268 990 V C 0.502 176.705 176.094 0.181 0.000 1.168 990 V CA 0.468 62.837 62.300 0.116 0.000 1.156 990 V CB -0.101 31.758 31.823 0.061 0.000 0.785 990 V HN 0.054 8.249 8.190 0.180 0.103 0.487 991 G N -1.565 107.396 108.800 0.270 0.000 2.176 991 G HA2 -0.398 3.869 3.960 0.370 0.000 0.253 991 G HA3 -0.398 3.701 3.960 0.231 0.000 0.253 991 G C 0.904 176.011 174.900 0.344 0.000 0.979 991 G CA 0.462 45.744 45.100 0.305 0.000 0.641 991 G HN -0.327 8.009 8.290 0.301 0.135 0.530 992 F N 2.170 122.198 119.950 0.130 0.000 2.161 992 F HA -0.363 4.178 4.527 0.023 0.000 0.300 992 F C 0.012 175.821 175.800 0.015 0.000 1.089 992 F CA 2.252 60.271 58.000 0.032 0.000 1.282 992 F CB -0.003 38.968 39.000 -0.048 0.000 1.010 992 F HN 0.120 8.648 8.300 0.446 0.040 0.485 993 F N -5.243 114.770 119.950 0.103 0.000 2.604 993 F HA -0.211 4.238 4.527 -0.131 0.000 0.298 993 F C 0.304 176.061 175.800 -0.071 0.000 1.131 993 F CA 1.565 59.528 58.000 -0.061 0.000 1.457 993 F CB 0.125 39.046 39.000 -0.131 0.000 1.095 993 F HN -0.878 7.686 8.300 0.457 0.010 0.574 994 K N -0.819 119.712 120.400 0.218 0.000 2.118 994 K HA 0.084 4.477 4.320 0.122 0.000 0.264 994 K C -0.885 175.756 176.600 0.069 0.000 1.000 994 K CA -0.102 56.277 56.287 0.152 0.000 0.929 994 K CB 1.237 33.867 32.500 0.216 0.000 1.021 994 K HN -0.427 7.851 8.250 0.281 0.140 0.463 995 R N 0.921 121.450 120.500 0.049 0.000 2.171 995 R HA -0.002 4.333 4.340 -0.008 0.000 0.171 995 R C 0.283 176.602 176.300 0.033 0.000 1.662 995 R CA 0.269 56.378 56.100 0.016 0.000 1.323 995 R CB 0.731 31.029 30.300 -0.003 0.000 1.180 995 R HN 0.124 8.429 8.270 0.060 0.000 0.474 996 N N -1.386 117.334 118.700 0.033 0.000 2.650 996 N HA -0.305 4.452 4.740 0.030 0.000 0.249 996 N C -1.214 174.313 175.510 0.029 0.000 1.155 996 N CA 0.278 53.349 53.050 0.035 0.000 0.747 996 N CB -0.126 38.390 38.487 0.049 0.000 1.132 996 N HN 0.058 8.455 8.380 0.029 0.000 0.564 997 R N -1.817 118.695 120.500 0.020 0.000 2.811 997 R HA -0.030 4.325 4.340 0.025 0.000 0.265 997 R C -1.690 174.620 176.300 0.015 0.000 1.026 997 R CA -0.339 55.772 56.100 0.017 0.000 1.142 997 R CB -0.755 29.548 30.300 0.005 0.000 1.027 997 R HN -0.289 7.910 8.270 0.014 0.080 0.465 998 P HA 0.000 4.429 4.420 0.015 0.000 0.216 998 P CA 0.000 63.108 63.100 0.013 0.000 0.800 998 P CB 0.000 31.708 31.700 0.013 0.000 0.726