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 1tqe_1_Y DATA FIRST_RESID 103 DATA SEQUENCE SPKGTGASTE VKQKLQEFLL SKS 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 103 S HA 0.000 nan 4.470 nan 0.000 0.327 103 S C 0.000 174.601 174.600 0.001 0.000 1.055 103 S CA 0.000 58.201 58.200 0.001 0.000 1.107 103 S CB 0.000 63.201 63.200 0.001 0.000 0.593 104 P HA 0.710 nan 4.420 nan 0.000 0.296 104 P C -1.686 175.615 177.300 0.002 0.000 1.310 104 P CA -0.653 62.448 63.100 0.001 0.000 0.900 104 P CB 1.484 33.185 31.700 0.002 0.000 1.111 105 K N 0.799 121.200 120.400 0.002 0.000 3.088 105 K HA 0.439 4.760 4.320 0.002 0.000 0.193 105 K C 0.009 176.611 176.600 0.002 0.000 1.176 105 K CA -0.315 55.973 56.287 0.002 0.000 0.907 105 K CB 0.284 32.785 32.500 0.002 0.000 1.139 105 K HN 0.785 nan 8.250 nan 0.000 0.597 106 G N 0.797 109.598 108.800 0.002 0.000 2.544 106 G HA2 0.055 4.016 3.960 0.002 0.000 0.242 106 G HA3 0.055 4.016 3.960 0.002 0.000 0.242 106 G C -0.079 174.823 174.900 0.003 0.000 1.247 106 G CA -0.311 44.791 45.100 0.002 0.000 0.840 106 G HN 0.396 nan 8.290 nan 0.000 0.578 107 T N 1.692 116.248 114.554 0.003 0.000 2.825 107 T HA 0.416 4.767 4.350 0.002 0.000 0.270 107 T C 1.454 176.156 174.700 0.004 0.000 0.919 107 T CA 0.552 62.654 62.100 0.003 0.000 1.159 107 T CB -0.268 68.601 68.868 0.003 0.000 0.889 107 T HN 1.657 nan 8.240 nan 0.000 0.565 108 G N 3.258 112.060 108.800 0.004 0.000 2.596 108 G HA2 -0.077 3.884 3.960 0.002 0.000 0.295 108 G HA3 -0.077 3.884 3.960 0.002 0.000 0.295 108 G C 0.666 175.569 174.900 0.005 0.000 1.240 108 G CA 0.109 45.212 45.100 0.005 0.000 0.985 108 G HN 1.387 nan 8.290 nan 0.000 0.555 109 A N -1.708 121.116 122.820 0.006 0.000 2.480 109 A HA 0.734 5.056 4.320 0.002 0.000 0.191 109 A C 0.578 178.165 177.584 0.006 0.000 1.503 109 A CA 1.632 53.673 52.037 0.006 0.000 1.110 109 A CB 0.228 19.232 19.000 0.007 0.000 1.401 109 A HN 2.512 nan 8.150 nan 0.000 0.533 110 S N -2.296 113.408 115.700 0.007 0.000 2.608 110 S HA 0.410 4.882 4.470 0.002 0.000 0.285 110 S C -0.132 174.472 174.600 0.007 0.000 1.108 110 S CA 0.386 58.590 58.200 0.006 0.000 0.858 110 S CB 0.978 64.183 63.200 0.007 0.000 1.077 110 S HN 0.419 nan 8.310 nan 0.000 0.450 111 T N -0.512 114.046 114.554 0.007 0.000 2.964 111 T HA 0.179 4.530 4.350 0.002 0.000 0.249 111 T C 1.227 175.932 174.700 0.008 0.000 1.000 111 T CA 1.238 63.342 62.100 0.007 0.000 0.992 111 T CB -0.060 68.811 68.868 0.005 0.000 1.087 111 T HN 0.646 nan 8.240 nan 0.000 0.489 112 E N 1.027 121.232 120.200 0.007 0.000 2.065 112 E HA 0.086 4.437 4.350 0.002 0.000 0.191 112 E C 2.077 178.683 176.600 0.010 0.000 0.960 112 E CA 1.405 57.810 56.400 0.008 0.000 0.824 112 E CB -0.900 28.803 29.700 0.005 0.000 0.793 112 E HN 0.227 nan 8.360 nan 0.000 0.459 113 V N 2.075 121.994 119.914 0.009 0.000 2.317 113 V HA -0.334 3.787 4.120 0.002 0.000 0.251 113 V C 2.393 178.499 176.094 0.020 0.000 1.065 113 V CA 2.417 64.723 62.300 0.010 0.000 1.049 113 V CB -0.652 31.176 31.823 0.008 0.000 0.651 113 V HN 0.297 nan 8.190 nan 0.000 0.450 114 K N -0.788 119.624 120.400 0.020 0.000 2.113 114 K HA -0.248 4.074 4.320 0.002 0.000 0.208 114 K C 2.341 178.960 176.600 0.030 0.000 1.047 114 K CA 1.445 57.747 56.287 0.025 0.000 0.928 114 K CB -0.250 32.261 32.500 0.019 0.000 0.716 114 K HN 0.419 nan 8.250 nan 0.000 0.446 115 Q N 1.180 120.995 119.800 0.025 0.000 2.020 115 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 115 Q C 2.080 178.102 176.000 0.038 0.000 0.982 115 Q CA 1.602 57.420 55.803 0.026 0.000 0.838 115 Q CB -0.178 28.572 28.738 0.019 0.000 0.899 115 Q HN 0.070 nan 8.270 nan 0.000 0.423 116 K N 0.816 121.237 120.400 0.034 0.000 2.097 116 K HA -0.144 4.178 4.320 0.002 0.000 0.206 116 K C 1.932 178.581 176.600 0.081 0.000 1.049 116 K CA 0.830 57.142 56.287 0.042 0.000 0.933 116 K CB -0.693 31.816 32.500 0.016 0.000 0.717 116 K HN 0.154 nan 8.250 nan 0.000 0.442 117 L N 1.240 122.513 121.223 0.083 0.000 2.083 117 L HA -0.127 4.214 4.340 0.002 0.000 0.209 117 L C 2.286 179.257 176.870 0.167 0.000 1.083 117 L CA 1.932 56.857 54.840 0.142 0.000 0.752 117 L CB -0.917 41.203 42.059 0.102 0.000 0.899 117 L HN 0.498 nan 8.230 nan 0.000 0.433 118 Q N -0.451 119.406 119.800 0.096 0.000 1.990 118 Q HA -0.218 4.123 4.340 0.002 0.000 0.200 118 Q C 2.049 178.089 176.000 0.067 0.000 0.980 118 Q CA 1.964 57.805 55.803 0.063 0.000 0.832 118 Q CB -0.161 28.599 28.738 0.037 0.000 0.897 118 Q HN 0.639 nan 8.270 nan 0.000 0.427 119 E N -0.180 120.068 120.200 0.081 0.000 2.187 119 E HA -0.236 4.115 4.350 0.002 0.000 0.199 119 E C 1.706 178.379 176.600 0.123 0.000 1.004 119 E CA 1.210 57.657 56.400 0.079 0.000 0.813 119 E CB -0.286 29.460 29.700 0.077 0.000 0.736 119 E HN 0.353 nan 8.360 nan 0.000 0.468 120 F N 1.382 121.332 119.950 -0.000 0.000 2.039 120 F HA -0.160 4.367 4.527 -0.000 0.000 0.294 120 F C 1.997 177.797 175.800 -0.000 0.000 1.130 120 F CA 0.947 58.947 58.000 -0.000 0.000 1.189 120 F CB -0.633 38.367 39.000 -0.000 0.000 0.983 120 F HN -0.092 nan 8.300 nan 0.000 0.471 121 L N 0.216 121.258 121.223 -0.303 0.000 2.021 121 L HA -0.268 4.074 4.340 0.002 0.000 0.215 121 L C 2.355 179.068 176.870 -0.262 0.000 1.074 121 L CA 1.645 56.251 54.840 -0.391 0.000 0.760 121 L CB -1.437 40.530 42.059 -0.153 0.000 0.889 121 L HN 0.216 nan 8.230 nan 0.000 0.433 122 L N -1.121 120.023 121.223 -0.133 0.000 2.005 122 L HA -0.168 4.173 4.340 0.002 0.000 0.207 122 L C 2.688 179.506 176.870 -0.087 0.000 1.072 122 L CA 1.965 56.753 54.840 -0.086 0.000 0.744 122 L CB -1.310 40.726 42.059 -0.038 0.000 0.895 122 L HN 0.428 nan 8.230 nan 0.000 0.433 123 S N -0.564 115.097 115.700 -0.066 0.000 2.419 123 S HA -0.285 4.186 4.470 0.002 0.000 0.235 123 S C 1.882 176.438 174.600 -0.074 0.000 1.019 123 S CA 1.125 59.304 58.200 -0.036 0.000 0.982 123 S CB -0.729 62.485 63.200 0.025 0.000 0.789 123 S HN 0.428 nan 8.310 nan 0.000 0.490 124 K N 1.642 121.931 120.400 -0.185 0.000 2.675 124 K HA 0.037 4.359 4.320 0.002 0.000 0.194 124 K C -0.292 176.231 176.600 -0.128 0.000 1.029 124 K CA 0.354 56.509 56.287 -0.221 0.000 0.980 124 K CB -0.134 32.085 32.500 -0.468 0.000 0.803 124 K HN 0.408 nan 8.250 nan 0.000 0.493 125 S N 0.000 115.646 115.700 -0.089 0.000 2.498 125 S HA 0.000 4.471 4.470 0.002 0.000 0.327 125 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 125 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517