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 2amn_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVKRVWPLVI RTVIAGYNLY RAIKKK 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 R HA 0.000 4.319 4.340 -0.035 0.000 0.208 1 R C 0.000 176.276 176.300 -0.039 0.000 0.893 1 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 1 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 2 V N 1.194 121.075 119.914 -0.055 0.000 3.051 2 V HA 0.290 4.384 4.120 -0.043 0.000 0.306 2 V C -0.103 175.955 176.094 -0.060 0.000 1.083 2 V CA 0.525 62.789 62.300 -0.060 0.000 1.104 2 V CB 1.201 32.970 31.823 -0.090 0.000 1.027 2 V HN 0.075 8.227 8.190 -0.064 0.000 0.483 3 K N 2.129 122.499 120.400 -0.050 0.000 2.387 3 K HA 0.125 4.418 4.320 -0.045 0.000 0.197 3 K C -0.154 176.417 176.600 -0.047 0.000 1.127 3 K CA 0.230 56.492 56.287 -0.042 0.000 0.950 3 K CB 1.318 33.803 32.500 -0.025 0.000 1.017 3 K HN 0.422 8.646 8.250 -0.043 0.000 0.519 4 R N -1.165 119.305 120.500 -0.050 0.000 2.792 4 R HA 0.135 4.434 4.340 -0.067 0.000 0.285 4 R C -1.015 175.262 176.300 -0.038 0.000 1.207 4 R CA -0.004 56.069 56.100 -0.045 0.000 1.091 4 R CB 1.414 31.707 30.300 -0.011 0.000 1.263 4 R HN -0.556 7.686 8.270 -0.047 0.000 0.403 5 V N 3.622 123.477 119.914 -0.099 0.000 2.784 5 V HA 0.126 4.271 4.120 0.042 0.000 0.231 5 V C -0.776 175.445 176.094 0.212 0.000 1.128 5 V CA 0.291 62.557 62.300 -0.056 0.000 1.178 5 V CB 0.432 32.008 31.823 -0.412 0.000 0.943 5 V HN 0.343 8.432 8.190 -0.167 0.000 0.500 6 W N 1.164 122.467 121.300 0.005 0.000 2.318 6 W HA 0.485 5.148 4.660 0.006 0.000 0.315 6 W C -1.492 175.031 176.519 0.007 0.000 1.033 6 W CA -4.243 53.105 57.345 0.006 0.000 1.275 6 W CB -1.024 28.441 29.460 0.007 0.000 1.250 6 W HN -0.228 7.765 8.180 -0.313 0.000 0.421 7 P HA -0.085 4.387 4.420 0.087 0.000 0.217 7 P C -0.392 176.973 177.300 0.109 0.000 1.154 7 P CA 1.551 64.719 63.100 0.114 0.000 0.841 7 P CB 0.363 32.111 31.700 0.082 0.000 0.790 8 L N -6.898 114.394 121.223 0.114 0.000 2.316 8 L HA 0.169 4.553 4.340 0.074 0.000 0.207 8 L C 1.315 178.249 176.870 0.106 0.000 1.070 8 L CA 1.365 56.256 54.840 0.086 0.000 0.820 8 L CB -1.021 41.070 42.059 0.054 0.000 0.992 8 L HN -0.642 7.662 8.230 0.124 0.000 0.466 9 V N -0.216 119.783 119.914 0.142 0.000 2.231 9 V HA -0.600 3.560 4.120 0.066 0.000 0.248 9 V C 2.009 178.238 176.094 0.225 0.000 1.054 9 V CA 4.258 66.647 62.300 0.148 0.000 1.015 9 V CB -0.453 31.437 31.823 0.113 0.000 0.638 9 V HN -0.317 7.967 8.190 0.157 0.000 0.444 10 I N -1.874 118.888 120.570 0.321 0.000 2.208 10 I HA -0.478 3.854 4.170 0.270 0.000 0.245 10 I C 1.636 177.833 176.117 0.134 0.000 1.097 10 I CA 4.055 65.493 61.300 0.230 0.000 1.363 10 I CB -0.331 37.752 38.000 0.138 0.000 1.051 10 I HN -0.718 7.732 8.210 0.400 0.000 0.413 11 R N -2.018 118.549 120.500 0.110 0.000 2.200 11 R HA -0.356 4.024 4.340 0.066 0.000 0.234 11 R C 2.244 178.589 176.300 0.074 0.000 1.127 11 R CA 3.517 59.663 56.100 0.077 0.000 0.989 11 R CB -0.450 29.889 30.300 0.064 0.000 0.869 11 R HN 0.335 8.680 8.270 0.125 0.000 0.459 12 T N -1.601 113.004 114.554 0.084 0.000 2.814 12 T HA -0.205 4.178 4.350 0.056 0.000 0.254 12 T C 1.513 176.263 174.700 0.084 0.000 1.037 12 T CA 4.009 66.151 62.100 0.071 0.000 1.143 12 T CB 0.437 69.341 68.868 0.061 0.000 0.866 12 T HN -0.423 7.700 8.240 0.102 0.178 0.431 13 V N 1.928 121.909 119.914 0.111 0.000 2.427 13 V HA -0.394 3.815 4.120 0.148 0.000 0.248 13 V C 2.371 178.537 176.094 0.120 0.000 1.051 13 V CA 4.255 66.635 62.300 0.134 0.000 1.048 13 V CB -0.433 31.482 31.823 0.152 0.000 0.666 13 V HN -0.690 7.574 8.190 0.123 0.000 0.456 14 I N -1.050 119.575 120.570 0.092 0.000 2.333 14 I HA -0.281 3.925 4.170 0.059 0.000 0.246 14 I C 1.476 177.632 176.117 0.065 0.000 1.106 14 I CA 1.793 63.133 61.300 0.066 0.000 1.411 14 I CB -1.262 36.768 38.000 0.050 0.000 1.082 14 I HN 0.703 8.845 8.210 0.095 0.125 0.420 15 A N -2.056 120.807 122.820 0.072 0.000 2.238 15 A HA 0.007 4.379 4.320 0.086 0.000 0.208 15 A C 0.769 178.415 177.584 0.103 0.000 1.177 15 A CA 1.694 53.779 52.037 0.080 0.000 0.804 15 A CB -0.528 18.509 19.000 0.061 0.000 0.823 15 A HN -0.286 7.791 8.150 0.071 0.115 0.482 16 G N -4.337 104.516 108.800 0.087 0.000 2.833 16 G HA2 0.174 4.197 3.960 0.105 0.000 0.214 16 G HA3 0.174 4.189 3.960 -0.006 -0.058 0.214 16 G C -1.544 173.321 174.900 -0.058 0.000 1.075 16 G CA 0.240 45.370 45.100 0.050 0.000 0.799 16 G HN -0.272 7.872 8.290 0.083 0.196 0.541 17 Y N -3.203 117.074 120.300 -0.039 0.000 2.890 17 Y HA 0.257 4.518 4.550 -0.482 0.000 0.266 17 Y C -1.913 173.812 175.900 -0.292 0.000 1.090 17 Y CA -0.718 57.237 58.100 -0.242 0.000 1.258 17 Y CB 0.848 39.247 38.460 -0.102 0.000 1.346 17 Y HN -0.471 7.865 8.280 0.094 0.000 0.578 18 N N -1.737 116.925 118.700 -0.063 0.000 2.082 18 N HA 0.057 4.743 4.740 -0.089 0.000 0.228 18 N C -0.201 175.286 175.510 -0.038 0.000 1.341 18 N CA 0.325 53.341 53.050 -0.057 0.000 0.873 18 N CB 1.571 40.058 38.487 -0.001 0.000 1.137 18 N HN -0.460 7.840 8.380 -0.024 0.065 0.505 19 L N -2.031 119.185 121.223 -0.011 0.000 2.298 19 L HA -0.113 4.269 4.340 0.069 0.000 0.209 19 L C 0.314 177.285 176.870 0.167 0.000 1.084 19 L CA 2.263 57.167 54.840 0.107 0.000 0.816 19 L CB 0.456 42.631 42.059 0.193 0.000 0.967 19 L HN -0.429 7.767 8.230 -0.057 0.000 0.460 20 Y N -5.886 114.438 120.300 0.040 0.000 2.736 20 Y HA 0.253 4.820 4.550 0.028 0.000 0.272 20 Y C 1.138 177.072 175.900 0.056 0.000 1.118 20 Y CA 0.038 58.160 58.100 0.038 0.000 1.248 20 Y CB -1.100 37.376 38.460 0.026 0.000 1.437 20 Y HN -0.692 7.414 8.280 -0.289 0.000 0.481 21 R N 1.080 121.215 120.500 -0.610 0.000 2.091 21 R HA -0.330 3.956 4.340 -0.089 0.000 0.238 21 R C 1.945 178.165 176.300 -0.134 0.000 1.136 21 R CA 3.116 59.041 56.100 -0.291 0.000 0.959 21 R CB -0.882 29.222 30.300 -0.326 0.000 0.856 21 R HN 0.132 7.401 8.270 -1.669 0.000 0.437 22 A N -2.804 119.932 122.820 -0.141 0.000 1.854 22 A HA -0.176 4.105 4.320 -0.065 0.000 0.214 22 A C 2.353 179.918 177.584 -0.031 0.000 1.192 22 A CA 2.674 54.669 52.037 -0.070 0.000 0.611 22 A CB -0.835 18.130 19.000 -0.058 0.000 0.832 22 A HN 0.068 8.091 8.150 -0.213 0.000 0.442 23 I N -1.118 119.444 120.570 -0.014 0.000 2.091 23 I HA -0.489 3.686 4.170 0.007 0.000 0.239 23 I C 2.090 178.218 176.117 0.018 0.000 1.061 23 I CA 2.307 63.614 61.300 0.012 0.000 1.317 23 I CB -1.422 36.600 38.000 0.037 0.000 1.031 23 I HN -0.438 7.758 8.210 -0.023 0.000 0.401 24 K N -2.413 118.006 120.400 0.031 0.000 2.211 24 K HA -0.264 4.078 4.320 0.037 0.000 0.204 24 K C 1.343 177.954 176.600 0.018 0.000 1.047 24 K CA 2.373 58.681 56.287 0.036 0.000 0.935 24 K CB -0.396 32.141 32.500 0.061 0.000 0.728 24 K HN -0.249 8.025 8.250 0.040 0.000 0.452 25 K N -2.304 118.097 120.400 0.003 0.000 2.994 25 K HA 0.092 4.412 4.320 -0.000 0.000 0.231 25 K C -0.502 176.094 176.600 -0.007 0.000 1.174 25 K CA -0.753 55.531 56.287 -0.005 0.000 1.221 25 K CB -0.108 32.381 32.500 -0.019 0.000 1.166 25 K HN -0.555 7.524 8.250 -0.004 0.169 0.453 26 K N 0.000 120.400 120.400 -0.000 0.000 2.780 26 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 26 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 26 K CB 0.000 32.502 32.500 0.003 0.000 1.064 26 K HN 0.000 8.154 8.250 0.005 0.099 0.543