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 2k76_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFPPTPPGEE APVEDLIRFY NDLQQYLNVV 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 P HA 0.000 4.578 4.420 0.264 0.000 0.216 1 P C 0.000 177.524 177.300 0.374 0.000 1.155 1 P CA 0.000 63.260 63.100 0.267 0.000 0.800 1 P CB 0.000 31.817 31.700 0.194 0.000 0.726 2 F N -0.958 119.027 119.950 0.058 0.000 2.443 2 F HA 0.486 5.028 4.527 0.025 0.000 0.369 2 F C -1.598 174.214 175.800 0.020 0.000 1.090 2 F CA -3.750 54.251 58.000 0.001 0.000 1.129 2 F CB -0.172 38.775 39.000 -0.089 0.000 1.367 2 F HN -0.309 8.418 8.300 0.711 0.000 0.465 3 P HA 0.082 4.279 4.420 -0.370 0.000 0.215 3 P C -1.810 175.273 177.300 -0.362 0.000 1.157 3 P CA 0.259 63.172 63.100 -0.313 0.000 0.863 3 P CB -1.092 30.534 31.700 -0.123 0.000 0.787 4 P HA 0.070 4.432 4.420 -0.097 0.000 0.271 4 P C -1.176 176.161 177.300 0.060 0.000 1.220 4 P CA 0.015 63.037 63.100 -0.130 0.000 0.768 4 P CB 0.164 31.692 31.700 -0.286 0.000 0.848 5 T N 4.536 119.196 114.554 0.175 0.000 2.779 5 T HA 0.329 4.959 4.350 0.467 0.000 0.280 5 T C -1.974 172.964 174.700 0.396 0.000 0.987 5 T CA -2.916 59.371 62.100 0.311 0.000 0.966 5 T CB 0.833 69.776 68.868 0.126 0.000 0.933 5 T HN -0.213 8.095 8.240 0.114 0.000 0.442 6 P HA 0.096 3.835 4.420 -1.136 0.000 0.267 6 P C -2.198 175.014 177.300 -0.147 0.000 1.201 6 P CA -0.991 61.852 63.100 -0.428 0.000 0.775 6 P CB -0.833 30.524 31.700 -0.572 0.000 0.854 7 P HA 0.179 4.594 4.420 -0.008 0.000 0.278 7 P C -0.325 176.933 177.300 -0.070 0.000 1.258 7 P CA -1.122 61.944 63.100 -0.056 0.000 0.811 7 P CB 1.537 33.221 31.700 -0.026 0.000 1.063 8 G N -0.653 108.126 108.800 -0.035 0.000 2.580 8 G HA2 0.032 3.967 3.960 -0.043 0.000 0.278 8 G HA3 0.032 3.980 3.960 -0.020 0.000 0.278 8 G C 0.369 175.248 174.900 -0.034 0.000 1.212 8 G CA -0.733 44.347 45.100 -0.033 0.000 0.939 8 G HN -0.098 8.181 8.290 -0.017 0.000 0.513 9 E N -0.844 119.338 120.200 -0.031 0.000 2.110 9 E HA -0.256 4.074 4.350 -0.033 0.000 0.193 9 E C 0.743 177.332 176.600 -0.017 0.000 0.988 9 E CA 2.112 58.496 56.400 -0.027 0.000 0.804 9 E CB 0.160 29.846 29.700 -0.023 0.000 0.745 9 E HN 0.279 8.622 8.360 -0.029 0.000 0.458 10 E N -2.346 117.846 120.200 -0.013 0.000 2.204 10 E HA -0.151 4.194 4.350 -0.007 0.000 0.194 10 E C -0.459 176.139 176.600 -0.005 0.000 0.989 10 E CA 0.017 56.413 56.400 -0.007 0.000 0.824 10 E CB -0.006 29.691 29.700 -0.005 0.000 0.756 10 E HN -0.132 8.208 8.360 -0.014 0.012 0.477 11 A N 1.359 124.176 122.820 -0.005 0.000 2.531 11 A HA -0.058 4.265 4.320 0.005 0.000 0.236 11 A C -1.784 175.801 177.584 0.003 0.000 1.062 11 A CA -1.248 50.789 52.037 0.001 0.000 0.760 11 A CB -0.213 18.788 19.000 0.002 0.000 0.995 11 A HN -0.826 7.186 8.150 -0.010 0.132 0.501 12 P HA -0.090 4.334 4.420 0.006 0.000 0.266 12 P C 0.219 177.527 177.300 0.013 0.000 1.193 12 P CA -0.989 62.117 63.100 0.010 0.000 0.770 12 P CB 0.654 32.362 31.700 0.014 0.000 0.836 13 V N 4.048 123.968 119.914 0.011 0.000 2.720 13 V HA -0.383 3.743 4.120 0.010 0.000 0.256 13 V C 1.256 177.366 176.094 0.027 0.000 1.082 13 V CA 2.824 65.132 62.300 0.013 0.000 1.101 13 V CB 0.016 31.843 31.823 0.007 0.000 0.693 13 V HN 0.362 8.556 8.190 0.008 0.000 0.479 14 E N -1.248 118.968 120.200 0.028 0.000 2.153 14 E HA -0.328 4.044 4.350 0.038 0.000 0.194 14 E C 2.110 178.745 176.600 0.058 0.000 0.988 14 E CA 3.411 59.834 56.400 0.038 0.000 0.811 14 E CB -0.638 29.080 29.700 0.031 0.000 0.746 14 E HN 0.422 8.754 8.360 0.022 0.041 0.466 15 D N 0.046 120.480 120.400 0.057 0.000 2.144 15 D HA -0.225 4.467 4.640 0.088 0.000 0.199 15 D C 2.102 178.477 176.300 0.124 0.000 0.984 15 D CA 3.155 57.204 54.000 0.082 0.000 0.834 15 D CB -0.571 40.265 40.800 0.060 0.000 0.955 15 D HN -0.301 7.971 8.370 0.041 0.123 0.465 16 L N -0.025 121.254 121.223 0.094 0.000 2.046 16 L HA -0.242 4.177 4.340 0.133 0.000 0.208 16 L C 1.785 178.772 176.870 0.196 0.000 1.077 16 L CA 2.887 57.801 54.840 0.123 0.000 0.747 16 L CB -0.628 41.463 42.059 0.054 0.000 0.896 16 L HN -0.894 7.262 8.230 0.059 0.109 0.432 17 I N -1.558 119.093 120.570 0.135 0.000 2.179 17 I HA -0.555 3.699 4.170 0.140 0.000 0.242 17 I C 1.883 178.117 176.117 0.194 0.000 1.088 17 I CA 4.401 65.785 61.300 0.141 0.000 1.357 17 I CB -0.475 37.573 38.000 0.080 0.000 1.051 17 I HN -0.600 7.586 8.210 0.095 0.081 0.409 18 R N -0.513 120.083 120.500 0.159 0.000 2.081 18 R HA -0.353 4.051 4.340 0.107 0.000 0.235 18 R C 1.607 178.002 176.300 0.157 0.000 1.131 18 R CA 2.500 58.680 56.100 0.134 0.000 0.960 18 R CB -0.850 29.512 30.300 0.104 0.000 0.856 18 R HN -0.344 8.007 8.270 0.135 0.000 0.436 19 F N 1.114 121.113 119.950 0.082 0.000 2.095 19 F HA -0.410 4.145 4.527 0.048 0.000 0.298 19 F C 1.254 177.110 175.800 0.093 0.000 1.104 19 F CA 4.122 62.167 58.000 0.074 0.000 1.232 19 F CB -0.013 39.032 39.000 0.076 0.000 0.987 19 F HN 0.179 8.601 8.300 0.344 0.085 0.475 20 Y N -0.439 119.969 120.300 0.180 0.000 2.165 20 Y HA -0.616 3.989 4.550 0.092 0.000 0.286 20 Y C 1.500 177.388 175.900 -0.020 0.000 1.155 20 Y CA 4.276 62.425 58.100 0.081 0.000 1.164 20 Y CB -0.058 38.466 38.460 0.107 0.000 0.978 20 Y HN -0.020 8.553 8.280 0.488 0.000 0.513 21 N N -1.375 117.374 118.700 0.082 0.000 2.084 21 N HA -0.385 4.356 4.740 0.001 0.000 0.190 21 N C 2.391 177.817 175.510 -0.139 0.000 1.030 21 N CA 3.085 56.128 53.050 -0.011 0.000 0.849 21 N CB -0.863 37.656 38.487 0.053 0.000 1.012 21 N HN -0.357 8.050 8.380 0.204 0.095 0.423 22 D N 0.545 120.838 120.400 -0.178 0.000 2.144 22 D HA -0.197 4.355 4.640 -0.146 0.000 0.200 22 D C 2.324 178.449 176.300 -0.293 0.000 0.978 22 D CA 2.947 56.812 54.000 -0.226 0.000 0.833 22 D CB -0.243 40.394 40.800 -0.272 0.000 0.961 22 D HN 0.188 8.403 8.370 -0.144 0.069 0.470 23 L N -0.043 120.905 121.223 -0.457 0.000 2.046 23 L HA -0.343 3.801 4.340 -0.327 0.000 0.208 23 L C 1.285 178.012 176.870 -0.238 0.000 1.077 23 L CA 3.108 57.717 54.840 -0.385 0.000 0.747 23 L CB -0.071 41.729 42.059 -0.432 0.000 0.896 23 L HN 0.344 8.067 8.230 -0.540 0.182 0.432 24 Q N -1.902 117.686 119.800 -0.353 0.000 2.135 24 Q HA -0.531 3.659 4.340 -0.250 0.000 0.204 24 Q C 2.083 178.011 176.000 -0.120 0.000 0.981 24 Q CA 3.480 59.127 55.803 -0.261 0.000 0.856 24 Q CB -0.108 28.460 28.738 -0.284 0.000 0.902 24 Q HN 0.043 7.953 8.270 -0.456 0.086 0.425 25 Q N -1.728 118.008 119.800 -0.106 0.000 2.124 25 Q HA -0.343 3.955 4.340 -0.069 0.000 0.202 25 Q C 2.236 178.211 176.000 -0.042 0.000 0.977 25 Q CA 2.630 58.393 55.803 -0.067 0.000 0.850 25 Q CB -0.599 28.101 28.738 -0.064 0.000 0.901 25 Q HN -0.552 7.537 8.270 -0.141 0.097 0.429 26 Y N 2.185 122.408 120.300 -0.129 0.000 2.128 26 Y HA -0.440 4.067 4.550 -0.072 0.000 0.284 26 Y C 1.886 177.745 175.900 -0.069 0.000 1.154 26 Y CA 4.073 62.119 58.100 -0.090 0.000 1.149 26 Y CB -0.205 38.199 38.460 -0.093 0.000 0.976 26 Y HN -0.405 7.807 8.280 0.057 0.103 0.505 27 L N -2.181 119.048 121.223 0.010 0.000 2.017 27 L HA -0.487 3.794 4.340 -0.099 0.000 0.208 27 L C 2.128 178.913 176.870 -0.141 0.000 1.073 27 L CA 2.948 57.749 54.840 -0.066 0.000 0.745 27 L CB -0.438 41.629 42.059 0.014 0.000 0.894 27 L HN -0.450 7.856 8.230 0.126 0.000 0.432 28 N N -1.864 116.772 118.700 -0.107 0.000 2.188 28 N HA -0.233 4.458 4.740 -0.081 0.000 0.184 28 N C 1.618 177.050 175.510 -0.130 0.000 1.018 28 N CA 2.556 55.548 53.050 -0.096 0.000 0.858 28 N CB 0.592 39.038 38.487 -0.069 0.000 0.989 28 N HN -0.525 7.805 8.380 -0.084 0.000 0.426 29 V N -0.859 118.955 119.914 -0.168 0.000 2.427 29 V HA -0.266 3.778 4.120 -0.128 0.000 0.248 29 V C 0.633 176.574 176.094 -0.254 0.000 1.051 29 V CA 2.134 64.324 62.300 -0.183 0.000 1.048 29 V CB 0.367 32.086 31.823 -0.174 0.000 0.666 29 V HN 0.099 7.985 8.190 -0.162 0.206 0.456 30 V N 0.000 119.666 119.914 -0.413 0.000 2.409 30 V HA 0.000 3.776 4.120 -0.573 0.000 0.244 30 V CA 0.000 62.055 62.300 -0.408 0.000 1.235 30 V CB 0.000 31.697 31.823 -0.211 0.000 1.184 30 V HN 0.000 7.687 8.190 -0.495 0.207 0.556