============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 5 0.900 -2.443 0.686 -5.165 -99.200 -91.000 PHE 12 1.000 -5.204 -2.789 1.414 -99.200 -91.000 TYR 13 0.840 4.440 2.819 2.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A8 ARG 4 HA -0.02 -0.01 0.14 -0.75 4.34 3.71 1nj0A8 ARG 4 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1nj0A8 ARG 4 HB3 -0.01 0.01 0.10 -0.04 1.80 1.86 1nj0A8 ARG 4 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 1nj0A8 ARG 4 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 1nj0A8 ARG 4 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1nj0A8 ARG 4 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1nj0A8 LYS 5 H -0.04 0.14 0.12 -0.55 8.42 8.09 1nj0A8 LYS 5 HA -0.07 0.39 0.95 -0.75 4.32 4.84 1nj0A8 LYS 5 HB2 -0.09 -0.14 0.06 -0.04 1.87 1.65 1nj0A8 LYS 5 HB3 -0.07 0.00 0.07 -0.04 1.79 1.75 1nj0A8 LYS 5 HG2 -0.13 0.01 -0.34 -0.04 1.46 0.96 1nj0A8 LYS 5 HG3 -0.22 -0.03 -0.09 -0.04 1.46 1.08 1nj0A8 LYS 5 HD2 -0.08 0.03 -0.04 -0.04 1.69 1.55 1nj0A8 LYS 5 HD3 -0.16 -0.03 -0.08 -0.04 1.68 1.38 1nj0A8 LYS 5 HE2 -0.15 -0.12 0.05 -0.04 2.99 2.72 1nj0A8 LYS 5 HE3 -0.07 0.03 0.01 -0.04 2.99 2.93 1nj0A8 ARG 6 H -0.14 0.40 0.11 -0.55 8.46 8.27 1nj0A8 ARG 6 HA -0.12 0.00 0.52 -0.75 4.34 3.99 1nj0A8 ARG 6 HB2 -0.02 0.01 -0.15 -0.04 1.90 1.70 1nj0A8 ARG 6 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.76 1nj0A8 ARG 6 HG2 0.04 -0.04 0.20 -0.04 1.67 1.83 1nj0A8 ARG 6 HG3 -0.00 0.12 -0.10 -0.04 1.67 1.65 1nj0A8 ARG 6 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1nj0A8 ARG 6 HD3 0.13 -0.03 -0.03 -0.04 3.22 3.25 1nj0A8 ILE 7 H -0.37 0.19 0.12 -0.55 8.25 7.65 1nj0A8 ILE 7 HA -0.11 0.37 1.07 -0.75 4.18 4.76 1nj0A8 ILE 7 HB -0.15 0.01 0.09 -0.04 1.89 1.81 1nj0A8 ILE 7 HG12 -0.66 -0.02 -0.12 -0.04 1.49 0.65 1nj0A8 ILE 7 HG13 -0.30 -0.13 -0.43 -0.04 1.21 0.30 1nj0A8 ILE 7 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 1nj0A8 ILE 7 HD13 -0.15 0.01 -0.06 -0.04 0.88 0.64 1nj0A8 HIS 8 H 0.12 0.30 0.01 -0.55 8.41 8.29 1nj0A8 HIS 8 HA 0.06 0.10 0.72 -0.75 4.63 4.75 1nj0A8 HIS 8 HB2 0.07 0.01 0.04 -0.04 3.26 3.35 1nj0A8 HIS 8 HB3 0.05 0.03 -0.03 -0.04 3.20 3.21 1nj0A8 HIS 8 HD2 -0.07 0.04 -0.24 -0.04 6.97 6.65 1nj0A8 HIS 8 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 1nj0A8 ILE 9 H 0.13 0.18 0.11 -0.55 8.25 8.12 1nj0A8 ILE 9 HA 0.12 0.14 0.87 -0.75 4.18 4.56 1nj0A8 ILE 9 HB 0.07 0.02 0.12 -0.04 1.89 2.05 1nj0A8 ILE 9 HG12 0.05 0.04 -0.02 -0.04 1.49 1.51 1nj0A8 ILE 9 HG13 0.10 -0.07 -0.16 -0.04 1.21 1.04 1nj0A8 ILE 9 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 1nj0A8 ILE 9 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.85 1nj0A8 GLY 10 H 0.08 0.20 0.12 -0.55 8.43 8.28 1nj0A8 GLY 10 HA2 0.06 0.25 0.88 -0.51 4.01 4.70 1nj0A8 GLY 10 HA3 0.08 0.10 0.33 -0.51 4.01 4.00 1nj0A8 PRO 11 HA 0.02 0.12 0.45 -0.51 4.44 4.52 1nj0A8 PRO 11 HB2 0.01 0.05 0.23 -0.04 2.28 2.53 1nj0A8 PRO 11 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1nj0A8 PRO 11 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 1nj0A8 PRO 11 HG3 0.02 0.06 0.08 -0.04 2.03 2.16 1nj0A8 PRO 11 HD2 0.05 0.11 0.12 -0.04 3.68 3.92 1nj0A8 PRO 11 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 1nj0A8 GLY 12 H 0.01 0.64 0.04 -0.55 8.43 8.58 1nj0A8 GLY 12 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1nj0A8 GLY 12 HA3 -0.01 0.19 0.68 -0.51 4.01 4.36 1nj0A8 ARG 13 H 0.00 0.01 -0.42 -0.55 8.46 7.50 1nj0A8 ARG 13 HA -0.13 0.25 0.88 -0.75 4.34 4.59 1nj0A8 ARG 13 HB2 0.06 0.03 0.07 -0.04 1.90 2.02 1nj0A8 ARG 13 HB3 -0.04 0.09 -0.04 -0.04 1.80 1.77 1nj0A8 ARG 13 HG2 0.05 -0.28 -0.18 -0.04 1.67 1.22 1nj0A8 ARG 13 HG3 0.08 0.06 -0.06 -0.04 1.67 1.71 1nj0A8 ARG 13 HD2 -0.01 0.01 -0.92 -0.04 3.22 2.26 1nj0A8 ARG 13 HD3 0.02 0.06 -0.46 -0.04 3.22 2.79 1nj0A8 ALA 14 H -0.14 0.24 -0.04 -0.55 8.40 7.91 1nj0A8 ALA 14 HA -0.00 -0.01 0.54 -0.75 4.34 4.12 1nj0A8 ALA 14 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1nj0A8 PHE 15 H 0.16 0.16 0.14 -0.55 8.34 8.25 1nj0A8 PHE 15 HA 0.06 0.22 0.82 -0.75 4.62 4.97 1nj0A8 PHE 15 HB2 0.10 0.35 0.22 -0.04 3.15 3.77 1nj0A8 PHE 15 HB3 0.09 -0.03 0.25 -0.04 3.06 3.33 1nj0A8 PHE 15 HD2 0.05 0.04 -0.02 -0.04 7.28 7.31 1nj0A8 PHE 15 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.29 1nj0A8 PHE 15 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 1nj0A8 TYR 16 H 0.20 0.15 -0.15 -0.55 8.29 7.94 1nj0A8 TYR 16 HA 0.04 0.10 0.77 -0.75 4.56 4.72 1nj0A8 TYR 16 HB2 0.02 -0.05 0.06 -0.04 3.06 3.04 1nj0A8 TYR 16 HB3 0.01 0.03 0.19 -0.04 2.98 3.17 1nj0A8 TYR 16 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1nj0A8 TYR 16 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 1nj0A8 THR 17 H -0.11 0.63 0.17 -0.55 8.28 8.42 1nj0A8 THR 17 HA 0.00 0.14 0.97 -0.75 4.39 4.75 1nj0A8 THR 17 HB 0.07 -0.03 -0.05 -0.04 4.32 4.27 1nj0A8 THR 17 HG23 0.02 -0.01 0.15 -0.04 1.22 1.34 1nj0A8 THR 18 H -0.14 0.15 -0.01 -0.55 8.28 7.74 1nj0A8 THR 18 HA -0.17 0.08 0.65 -0.75 4.39 4.20 1nj0A8 THR 18 HB -0.08 -0.07 0.13 -0.04 4.32 4.25 1nj0A8 THR 18 HG23 -0.54 -0.01 -0.09 -0.04 1.22 0.53 1nj0A8 LYS 19 H -0.05 0.09 0.01 -0.55 8.42 7.92 1nj0A8 LYS 19 HA -0.02 0.22 0.15 -0.75 4.32 3.92 1nj0A8 LYS 19 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 1nj0A8 LYS 19 HB3 -0.02 0.06 0.02 -0.04 1.79 1.82 1nj0A8 LYS 19 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.43 1nj0A8 LYS 19 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1nj0A8 LYS 19 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1nj0A8 LYS 19 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1nj0A8 LYS 19 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1nj0A8 LYS 19 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94