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 3kzi_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEVNQLGLIA TALFVLVPSV FLIILYVQTE SQQK 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.572 121.769 120.200 -0.005 0.000 2.368 2 E HA 0.351 4.700 4.350 -0.001 0.000 0.283 2 E C -0.712 175.884 176.600 -0.007 0.000 1.476 2 E CA -0.362 56.035 56.400 -0.005 0.000 1.786 2 E CB -0.363 29.334 29.700 -0.005 0.000 1.518 2 E HN 0.424 nan 8.360 nan 0.000 0.456 3 V N -0.959 118.951 119.914 -0.007 0.000 3.556 3 V HA 0.404 4.524 4.120 -0.001 0.000 0.292 3 V C 0.623 176.712 176.094 -0.008 0.000 1.030 3 V CA -1.176 61.119 62.300 -0.009 0.000 1.009 3 V CB 0.833 32.650 31.823 -0.010 0.000 1.242 3 V HN 0.249 nan 8.190 nan 0.000 0.431 4 N N 0.273 118.967 118.700 -0.010 0.000 2.497 4 N HA 0.162 4.901 4.740 -0.001 0.000 0.271 4 N C 0.705 176.212 175.510 -0.006 0.000 1.142 4 N CA 0.290 53.335 53.050 -0.009 0.000 0.965 4 N CB 1.377 39.857 38.487 -0.012 0.000 1.077 4 N HN 0.804 nan 8.380 nan 0.000 0.462 5 Q N 2.345 122.143 119.800 -0.004 0.000 2.119 5 Q HA -0.031 4.308 4.340 -0.001 0.000 0.201 5 Q C 1.213 177.213 176.000 0.000 0.000 0.972 5 Q CA 1.211 57.014 55.803 -0.001 0.000 0.847 5 Q CB 0.146 28.884 28.738 0.000 0.000 0.903 5 Q HN 0.655 nan 8.270 nan 0.000 0.433 6 L N -0.819 120.404 121.223 0.000 0.000 2.492 6 L HA 0.087 4.426 4.340 -0.001 0.000 0.223 6 L C 2.178 179.048 176.870 0.002 0.000 1.132 6 L CA 0.263 55.105 54.840 0.003 0.000 0.850 6 L CB -0.465 41.597 42.059 0.005 0.000 0.966 6 L HN 0.242 nan 8.230 nan 0.000 0.454 7 G N 1.154 109.951 108.800 -0.006 0.000 2.513 7 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.219 7 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.219 7 G C 1.538 176.434 174.900 -0.007 0.000 1.160 7 G CA 1.001 46.093 45.100 -0.013 0.000 0.767 7 G HN 0.231 nan 8.290 nan 0.000 0.571 8 L N 0.556 121.778 121.223 -0.001 0.000 1.989 8 L HA 0.041 4.380 4.340 -0.001 0.000 0.211 8 L C 2.620 179.500 176.870 0.016 0.000 1.071 8 L CA 1.685 56.529 54.840 0.006 0.000 0.749 8 L CB -0.365 41.698 42.059 0.006 0.000 0.890 8 L HN 0.309 nan 8.230 nan 0.000 0.431 9 I N -1.186 119.395 120.570 0.019 0.000 2.394 9 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 9 I C 2.276 178.419 176.117 0.043 0.000 1.136 9 I CA 1.172 62.489 61.300 0.028 0.000 1.425 9 I CB -0.105 37.909 38.000 0.023 0.000 1.079 9 I HN 0.346 nan 8.210 nan 0.000 0.425 10 A N -0.144 122.698 122.820 0.037 0.000 1.898 10 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 10 A C 2.260 179.895 177.584 0.085 0.000 1.181 10 A CA 2.268 54.338 52.037 0.055 0.000 0.620 10 A CB -1.027 17.986 19.000 0.021 0.000 0.819 10 A HN 0.433 nan 8.150 nan 0.000 0.442 11 T N -0.022 114.557 114.554 0.041 0.000 2.857 11 T HA 0.104 4.453 4.350 -0.001 0.000 0.266 11 T C 2.242 177.009 174.700 0.111 0.000 1.048 11 T CA 1.261 63.389 62.100 0.045 0.000 1.139 11 T CB -0.346 68.518 68.868 -0.005 0.000 0.874 11 T HN 0.561 nan 8.240 nan 0.000 0.455 12 A N 1.540 124.407 122.820 0.078 0.000 1.858 12 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 12 A C 2.247 179.885 177.584 0.090 0.000 1.190 12 A CA 1.210 53.291 52.037 0.073 0.000 0.617 12 A CB -0.897 18.132 19.000 0.047 0.000 0.827 12 A HN 0.459 nan 8.150 nan 0.000 0.443 13 L N -2.091 119.186 121.223 0.091 0.000 2.201 13 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 13 L C 2.416 179.342 176.870 0.092 0.000 1.105 13 L CA 1.063 55.948 54.840 0.075 0.000 0.775 13 L CB -0.439 41.656 42.059 0.060 0.000 0.913 13 L HN 0.525 nan 8.230 nan 0.000 0.440 14 F N -0.189 119.763 119.950 0.002 0.000 2.234 14 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 14 F C 2.048 177.852 175.800 0.006 0.000 1.087 14 F CA 1.109 59.109 58.000 0.000 0.000 1.340 14 F CB 0.191 39.191 39.000 -0.001 0.000 1.031 14 F HN -0.248 nan 8.300 nan 0.000 0.500 15 V N -0.066 119.972 119.914 0.207 0.000 2.436 15 V HA -0.178 3.942 4.120 -0.001 0.000 0.240 15 V C 2.273 178.392 176.094 0.042 0.000 1.040 15 V CA 1.179 63.554 62.300 0.125 0.000 1.052 15 V CB -0.474 31.427 31.823 0.130 0.000 0.707 15 V HN 0.238 nan 8.190 nan 0.000 0.469 16 L N -0.166 121.084 121.223 0.045 0.000 1.943 16 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 16 L C 2.546 179.425 176.870 0.015 0.000 1.074 16 L CA 1.714 56.571 54.840 0.029 0.000 0.759 16 L CB -0.848 41.230 42.059 0.032 0.000 0.888 16 L HN 0.172 nan 8.230 nan 0.000 0.433 17 V N 0.511 120.424 119.914 -0.003 0.000 2.226 17 V HA -0.270 3.850 4.120 -0.001 0.000 0.254 17 V C -0.109 175.983 176.094 -0.003 0.000 1.065 17 V CA 2.811 65.102 62.300 -0.014 0.000 1.039 17 V CB -1.973 29.820 31.823 -0.051 0.000 0.653 17 V HN 0.432 nan 8.190 nan 0.000 0.450 18 P HA -0.056 nan 4.420 nan 0.000 0.219 18 P C 1.795 179.160 177.300 0.109 0.000 1.150 18 P CA 1.530 64.623 63.100 -0.012 0.000 0.814 18 P CB -0.034 31.579 31.700 -0.144 0.000 0.787 19 S N 0.067 115.798 115.700 0.052 0.000 2.368 19 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 19 S C 2.148 176.789 174.600 0.068 0.000 1.029 19 S CA 0.940 59.173 58.200 0.055 0.000 0.988 19 S CB -1.211 62.008 63.200 0.031 0.000 0.838 19 S HN -0.032 nan 8.310 nan 0.000 0.462 20 V N 1.648 121.606 119.914 0.072 0.000 2.392 20 V HA -0.173 3.946 4.120 -0.001 0.000 0.249 20 V C 1.832 177.989 176.094 0.105 0.000 1.059 20 V CA 1.776 64.118 62.300 0.071 0.000 1.051 20 V CB -0.689 31.172 31.823 0.062 0.000 0.658 20 V HN 0.515 nan 8.190 nan 0.000 0.455 21 F N 0.605 120.547 119.950 -0.013 0.000 2.014 21 F HA -0.199 4.328 4.527 -0.001 0.000 0.295 21 F C 2.099 177.903 175.800 0.006 0.000 1.145 21 F CA 1.944 59.938 58.000 -0.010 0.000 1.178 21 F CB -0.669 38.315 39.000 -0.025 0.000 0.972 21 F HN 0.029 nan 8.300 nan 0.000 0.476 22 L N 0.478 121.642 121.223 -0.098 0.000 1.991 22 L HA -0.324 4.015 4.340 -0.001 0.000 0.221 22 L C 2.612 179.392 176.870 -0.150 0.000 1.079 22 L CA 2.173 56.877 54.840 -0.227 0.000 0.778 22 L CB -1.141 40.907 42.059 -0.018 0.000 0.893 22 L HN 0.292 nan 8.230 nan 0.000 0.437 23 I N -0.165 120.378 120.570 -0.045 0.000 2.194 23 I HA -0.360 3.809 4.170 -0.001 0.000 0.246 23 I C 2.546 178.667 176.117 0.006 0.000 1.093 23 I CA 1.649 62.957 61.300 0.013 0.000 1.355 23 I CB -0.350 37.663 38.000 0.021 0.000 1.046 23 I HN 0.251 nan 8.210 nan 0.000 0.413 24 I N 0.464 121.004 120.570 -0.051 0.000 2.208 24 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 24 I C 2.493 178.551 176.117 -0.098 0.000 1.097 24 I CA 1.504 62.768 61.300 -0.059 0.000 1.363 24 I CB -0.267 37.701 38.000 -0.053 0.000 1.051 24 I HN 0.236 nan 8.210 nan 0.000 0.413 25 L N -0.562 120.548 121.223 -0.189 0.000 1.973 25 L HA -0.266 4.073 4.340 -0.001 0.000 0.208 25 L C 2.732 179.550 176.870 -0.088 0.000 1.073 25 L CA 1.684 56.414 54.840 -0.183 0.000 0.746 25 L CB -1.146 40.727 42.059 -0.311 0.000 0.891 25 L HN 0.194 nan 8.230 nan 0.000 0.433 26 Y N 0.829 121.042 120.300 -0.145 0.000 2.096 26 Y HA -0.324 4.226 4.550 -0.000 0.000 0.278 26 Y C 2.438 178.297 175.900 -0.069 0.000 1.192 26 Y CA 2.074 60.119 58.100 -0.092 0.000 1.143 26 Y CB -0.598 37.816 38.460 -0.076 0.000 0.963 26 Y HN -0.144 nan 8.280 nan 0.000 0.505 27 V N 0.983 120.842 119.914 -0.092 0.000 2.343 27 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 27 V C 2.355 178.333 176.094 -0.194 0.000 1.051 27 V CA 2.227 64.421 62.300 -0.177 0.000 1.036 27 V CB -0.865 30.947 31.823 -0.018 0.000 0.654 27 V HN 0.671 nan 8.190 nan 0.000 0.451 28 Q N -0.424 119.293 119.800 -0.137 0.000 2.297 28 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 28 Q C 1.782 177.699 176.000 -0.138 0.000 0.962 28 Q CA 2.207 57.941 55.803 -0.115 0.000 0.879 28 Q CB -0.921 27.767 28.738 -0.083 0.000 0.947 28 Q HN 0.489 nan 8.270 nan 0.000 0.462 29 T N 0.714 115.158 114.554 -0.183 0.000 2.643 29 T HA -0.143 4.206 4.350 -0.001 0.000 0.256 29 T C 1.457 176.025 174.700 -0.220 0.000 1.061 29 T CA 1.248 63.243 62.100 -0.175 0.000 1.163 29 T CB -0.484 68.278 68.868 -0.176 0.000 0.865 29 T HN 0.429 nan 8.240 nan 0.000 0.407 30 E N 1.764 121.734 120.200 -0.383 0.000 2.236 30 E HA -0.173 4.176 4.350 -0.001 0.000 0.205 30 E C 1.913 178.385 176.600 -0.212 0.000 1.028 30 E CA 1.819 57.988 56.400 -0.385 0.000 0.827 30 E CB -0.339 28.962 29.700 -0.665 0.000 0.735 30 E HN 0.577 nan 8.360 nan 0.000 0.470 31 S N -0.773 114.823 115.700 -0.173 0.000 2.597 31 S HA 0.118 4.587 4.470 -0.001 0.000 0.224 31 S C 0.235 174.785 174.600 -0.082 0.000 0.955 31 S CA -0.482 57.653 58.200 -0.108 0.000 0.933 31 S CB -0.032 63.115 63.200 -0.089 0.000 0.788 31 S HN 0.169 nan 8.310 nan 0.000 0.488 32 Q N 2.236 121.984 119.800 -0.087 0.000 2.293 32 Q HA 0.184 4.524 4.340 -0.001 0.000 0.263 32 Q C 0.100 176.069 176.000 -0.051 0.000 1.002 32 Q CA -0.209 55.556 55.803 -0.063 0.000 0.910 32 Q CB 0.722 29.423 28.738 -0.062 0.000 1.185 32 Q HN 0.567 nan 8.270 nan 0.000 0.401 33 Q N 2.544 122.320 119.800 -0.040 0.000 2.523 33 Q HA -0.113 4.226 4.340 -0.001 0.000 0.283 33 Q C -0.158 175.824 176.000 -0.029 0.000 1.140 33 Q CA 0.193 55.977 55.803 -0.032 0.000 0.981 33 Q CB 0.534 29.256 28.738 -0.025 0.000 1.310 33 Q HN 0.492 nan 8.270 nan 0.000 0.483 34 K N 0.000 120.385 120.400 -0.024 0.000 2.780 34 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 34 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 34 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 34 K HN 0.000 nan 8.250 nan 0.000 0.543