============================================================================= 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 -2.960 -0.017 -4.451 -99.200 -91.000 PHE 12 1.000 -5.584 -2.076 1.714 -99.200 -91.000 TYR 13 0.840 4.173 3.502 2.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A28 ARG 4 HA -0.01 -0.05 0.22 -0.75 4.34 3.76 1nj0A28 ARG 4 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 1nj0A28 ARG 4 HB3 0.00 -0.09 0.17 -0.04 1.80 1.84 1nj0A28 ARG 4 HG2 -0.00 0.10 -0.20 -0.04 1.67 1.52 1nj0A28 ARG 4 HG3 0.00 -0.03 0.00 -0.04 1.67 1.60 1nj0A28 ARG 4 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 1nj0A28 ARG 4 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 1nj0A28 LYS 5 H -0.00 0.10 0.17 -0.55 8.42 8.13 1nj0A28 LYS 5 HA -0.01 0.33 1.00 -0.75 4.32 4.89 1nj0A28 LYS 5 HB2 0.01 0.19 0.15 -0.04 1.87 2.17 1nj0A28 LYS 5 HB3 0.01 -0.09 0.07 -0.04 1.79 1.74 1nj0A28 LYS 5 HG2 0.02 -0.03 -0.33 -0.04 1.46 1.07 1nj0A28 LYS 5 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 1nj0A28 LYS 5 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1nj0A28 LYS 5 HD3 0.07 -0.05 -0.08 -0.04 1.68 1.58 1nj0A28 LYS 5 HE2 0.09 -0.07 -0.04 -0.04 2.99 2.93 1nj0A28 LYS 5 HE3 0.03 0.10 0.05 -0.04 2.99 3.12 1nj0A28 ARG 6 H -0.01 0.52 0.23 -0.55 8.46 8.65 1nj0A28 ARG 6 HA -0.10 0.01 0.59 -0.75 4.34 4.09 1nj0A28 ARG 6 HB2 -0.17 0.00 0.10 -0.04 1.90 1.78 1nj0A28 ARG 6 HB3 -0.07 0.04 -0.36 -0.04 1.80 1.36 1nj0A28 ARG 6 HG2 -0.26 0.02 -0.34 -0.04 1.67 1.05 1nj0A28 ARG 6 HG3 -0.19 -0.03 -0.07 -0.04 1.67 1.35 1nj0A28 ARG 6 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1nj0A28 ARG 6 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 1nj0A28 ILE 7 H -0.14 0.19 0.11 -0.55 8.25 7.86 1nj0A28 ILE 7 HA 0.08 0.34 1.15 -0.75 4.18 5.00 1nj0A28 ILE 7 HB 0.00 -0.00 0.12 -0.04 1.89 1.98 1nj0A28 ILE 7 HG12 0.22 -0.01 -0.13 -0.04 1.49 1.53 1nj0A28 ILE 7 HG13 0.14 0.01 -0.64 -0.04 1.21 0.68 1nj0A28 ILE 7 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.70 1nj0A28 ILE 7 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 1nj0A28 HIS 8 H 0.15 0.69 0.16 -0.55 8.41 8.86 1nj0A28 HIS 8 HA 0.08 0.15 0.96 -0.75 4.63 5.07 1nj0A28 HIS 8 HB2 0.33 -0.01 0.09 -0.04 3.26 3.63 1nj0A28 HIS 8 HB3 0.19 0.00 -0.02 -0.04 3.20 3.33 1nj0A28 HIS 8 HD2 -0.04 -0.00 -0.06 -0.04 6.97 6.82 1nj0A28 HIS 8 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1nj0A28 ILE 9 H 0.12 0.23 0.15 -0.55 8.25 8.21 1nj0A28 ILE 9 HA 0.02 0.38 1.02 -0.75 4.18 4.84 1nj0A28 ILE 9 HB 0.00 0.01 0.05 -0.04 1.89 1.91 1nj0A28 ILE 9 HG12 0.01 -0.06 -0.38 -0.04 1.49 1.02 1nj0A28 ILE 9 HG13 -0.06 0.01 -0.12 -0.04 1.21 1.01 1nj0A28 ILE 9 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.83 1nj0A28 ILE 9 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 1nj0A28 GLY 10 H -0.02 0.14 0.06 -0.55 8.43 8.06 1nj0A28 GLY 10 HA2 0.00 0.17 0.58 -0.51 4.01 4.25 1nj0A28 GLY 10 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 1nj0A28 PRO 11 HA -0.01 0.12 0.53 -0.51 4.44 4.56 1nj0A28 PRO 11 HB2 -0.00 0.06 0.19 -0.04 2.28 2.48 1nj0A28 PRO 11 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1nj0A28 PRO 11 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 1nj0A28 PRO 11 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1nj0A28 PRO 11 HD2 0.02 0.11 0.08 -0.04 3.68 3.85 1nj0A28 PRO 11 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1nj0A28 GLY 12 H -0.04 0.42 0.15 -0.55 8.43 8.42 1nj0A28 GLY 12 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 1nj0A28 GLY 12 HA3 -0.04 0.17 0.61 -0.51 4.01 4.24 1nj0A28 ARG 13 H -0.09 0.05 -0.46 -0.55 8.46 7.40 1nj0A28 ARG 13 HA -0.51 0.27 0.82 -0.75 4.34 4.16 1nj0A28 ARG 13 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 1nj0A28 ARG 13 HB3 0.14 0.10 -0.08 -0.04 1.80 1.92 1nj0A28 ARG 13 HG2 -0.01 -0.30 -0.35 -0.04 1.67 0.97 1nj0A28 ARG 13 HG3 0.07 0.06 -0.14 -0.04 1.67 1.63 1nj0A28 ARG 13 HD2 -0.01 0.00 -0.93 -0.04 3.22 2.24 1nj0A28 ARG 13 HD3 0.01 0.09 -0.32 -0.04 3.22 2.96 1nj0A28 ALA 14 H -0.42 0.27 -0.18 -0.55 8.40 7.52 1nj0A28 ALA 14 HA -0.14 0.13 0.71 -0.75 4.34 4.29 1nj0A28 ALA 14 HB3 -0.10 0.01 0.13 -0.04 1.41 1.41 1nj0A28 PHE 15 H -0.06 0.86 0.17 -0.55 8.34 8.75 1nj0A28 PHE 15 HA 0.05 0.18 0.83 -0.75 4.62 4.92 1nj0A28 PHE 15 HB2 0.10 -0.02 0.24 -0.04 3.15 3.43 1nj0A28 PHE 15 HB3 0.03 0.02 0.10 -0.04 3.06 3.18 1nj0A28 PHE 15 HD2 0.09 0.04 -0.10 -0.04 7.28 7.26 1nj0A28 PHE 15 HE2 0.04 0.01 -0.09 -0.04 7.38 7.30 1nj0A28 PHE 15 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 1nj0A28 TYR 16 H 0.17 0.28 -0.27 -0.55 8.29 7.92 1nj0A28 TYR 16 HA 0.02 0.14 0.97 -0.75 4.56 4.93 1nj0A28 TYR 16 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.98 1nj0A28 TYR 16 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1nj0A28 TYR 16 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.10 1nj0A28 TYR 16 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1nj0A28 THR 17 H 0.11 0.64 0.16 -0.55 8.28 8.64 1nj0A28 THR 17 HA -0.18 0.06 0.90 -0.75 4.39 4.41 1nj0A28 THR 17 HB -0.03 0.01 -0.06 -0.04 4.32 4.20 1nj0A28 THR 17 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 1nj0A28 THR 18 H -0.20 0.10 0.08 -0.55 8.28 7.71 1nj0A28 THR 18 HA 0.00 0.11 0.73 -0.75 4.39 4.48 1nj0A28 THR 18 HB 0.00 0.05 0.01 -0.04 4.32 4.34 1nj0A28 THR 18 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1nj0A28 LYS 19 H -0.07 -0.02 0.03 -0.55 8.42 7.80 1nj0A28 LYS 19 HA -0.02 0.33 0.52 -0.75 4.32 4.39 1nj0A28 LYS 19 HB2 -0.02 -0.07 -0.18 -0.04 1.87 1.55 1nj0A28 LYS 19 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1nj0A28 LYS 19 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1nj0A28 LYS 19 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 1nj0A28 LYS 19 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.68 1nj0A28 LYS 19 HD3 -0.01 0.11 -0.33 -0.04 1.68 1.41 1nj0A28 LYS 19 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1nj0A28 LYS 19 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90