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 1o53_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV SDDKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 L N -1.569 119.663 121.223 0.014 0.000 3.057 2 L HA 0.430 4.722 4.340 -0.080 0.000 0.167 2 L C 0.040 176.872 176.870 -0.063 0.000 1.379 2 L CA 0.083 54.891 54.840 -0.052 0.000 0.945 2 L CB -0.072 41.949 42.059 -0.064 0.000 1.828 2 L HN -0.477 7.782 8.230 0.049 0.000 0.540 3 F N 1.266 121.216 119.950 -0.000 0.000 2.250 3 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 3 F C 0.790 176.590 175.800 -0.000 0.000 1.077 3 F CA 3.184 61.184 58.000 -0.000 0.000 1.348 3 F CB -1.123 37.877 39.000 -0.000 0.000 1.040 3 F HN 0.150 8.563 8.300 0.187 0.000 0.509 4 D N -1.453 119.048 120.400 0.169 0.000 2.149 4 D HA -0.249 4.454 4.640 0.105 0.000 0.198 4 D C 2.506 178.844 176.300 0.063 0.000 0.990 4 D CA 3.834 57.894 54.000 0.099 0.000 0.839 4 D CB -0.781 40.058 40.800 0.065 0.000 0.948 4 D HN 0.484 8.920 8.370 0.160 0.031 0.460 5 K N -1.654 118.766 120.400 0.034 0.000 2.365 5 K HA -0.096 4.233 4.320 0.015 0.000 0.197 5 K C 1.301 177.903 176.600 0.005 0.000 1.042 5 K CA 1.707 57.999 56.287 0.009 0.000 0.987 5 K CB 0.141 32.632 32.500 -0.014 0.000 0.779 5 K HN -0.393 7.750 8.250 0.027 0.123 0.484 6 L N -0.524 120.706 121.223 0.012 0.000 2.168 6 L HA -0.087 4.243 4.340 -0.017 0.000 0.203 6 L C 1.453 178.377 176.870 0.091 0.000 1.078 6 L CA 2.733 57.583 54.840 0.016 0.000 0.780 6 L CB 0.431 42.448 42.059 -0.070 0.000 0.939 6 L HN -0.522 7.525 8.230 0.030 0.201 0.451 7 K N -1.044 119.440 120.400 0.141 0.000 2.217 7 K HA -0.217 4.176 4.320 0.121 0.000 0.202 7 K C 2.565 179.203 176.600 0.064 0.000 1.051 7 K CA 2.490 58.846 56.287 0.115 0.000 0.952 7 K CB -0.497 32.071 32.500 0.113 0.000 0.736 7 K HN 0.945 9.164 8.250 0.166 0.130 0.453 8 S N -0.980 114.750 115.700 0.051 0.000 2.489 8 S HA -0.151 4.337 4.470 0.030 0.000 0.228 8 S C 1.098 175.713 174.600 0.024 0.000 0.995 8 S CA 2.277 60.496 58.200 0.032 0.000 0.934 8 S CB -0.316 62.899 63.200 0.025 0.000 0.771 8 S HN -0.665 7.650 8.310 0.056 0.029 0.522 9 L N 0.500 121.738 121.223 0.025 0.000 2.168 9 L HA 0.131 4.479 4.340 0.012 0.000 0.203 9 L C 0.637 177.520 176.870 0.021 0.000 1.078 9 L CA 2.309 57.159 54.840 0.017 0.000 0.780 9 L CB 0.122 42.186 42.059 0.009 0.000 0.939 9 L HN -0.922 7.168 8.230 0.032 0.159 0.451 10 V N -2.227 117.706 119.914 0.032 0.000 2.871 10 V HA -0.261 3.874 4.120 0.025 0.000 0.256 10 V C 0.633 176.743 176.094 0.026 0.000 1.082 10 V CA 1.585 63.904 62.300 0.032 0.000 1.105 10 V CB -0.174 31.677 31.823 0.047 0.000 0.713 10 V HN -0.495 7.720 8.190 0.041 0.000 0.473 11 S N 1.015 116.731 115.700 0.027 0.000 3.593 11 S HA -0.130 4.352 4.470 0.020 0.000 0.224 11 S C -0.745 173.864 174.600 0.015 0.000 1.333 11 S CA 1.984 60.196 58.200 0.021 0.000 1.164 11 S CB -1.620 61.593 63.200 0.021 0.000 1.281 11 S HN -0.382 7.909 8.310 0.031 0.038 0.457 12 D N 1.046 121.455 120.400 0.014 0.000 2.035 12 D HA 0.118 4.763 4.640 0.009 0.000 0.054 12 D C -0.868 175.437 176.300 0.010 0.000 1.433 12 D CA 1.200 55.206 54.000 0.010 0.000 0.989 12 D CB 0.901 41.707 40.800 0.009 0.000 2.958 12 D HN 0.047 8.326 8.370 0.016 0.101 0.194 13 D N -1.813 118.592 120.400 0.009 0.000 3.006 13 D HA -0.358 4.287 4.640 0.008 0.000 0.208 13 D C -1.171 175.133 176.300 0.006 0.000 1.116 13 D CA 1.209 55.214 54.000 0.008 0.000 0.998 13 D CB 0.243 41.049 40.800 0.010 0.000 1.124 13 D HN 0.051 8.427 8.370 0.009 0.000 0.413 14 K N -2.601 117.802 120.400 0.006 0.000 2.604 14 K HA 0.078 4.401 4.320 0.004 0.000 0.313 14 K C -2.458 174.145 176.600 0.005 0.000 1.206 14 K CA 0.320 56.610 56.287 0.005 0.000 1.059 14 K CB 1.503 34.005 32.500 0.005 0.000 1.363 14 K HN -0.374 8.021 8.250 0.007 -0.141 0.494 15 K N 0.000 120.402 120.400 0.004 0.000 2.780 15 K HA 0.000 4.322 4.320 0.004 0.000 0.191 15 K CA 0.000 56.289 56.287 0.004 0.000 0.838 15 K CB 0.000 32.502 32.500 0.004 0.000 1.064 15 K HN 0.000 8.252 8.250 0.004 0.000 0.543