============================================================================= 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 -2.232 0.481 -4.258 -99.200 -91.000 PHE 12 1.000 -5.539 -1.813 -0.073 -99.200 -91.000 TYR 13 0.840 4.306 2.751 2.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A1 ARG 4 HA -0.01 -0.05 0.19 -0.75 4.34 3.71 1nj0A1 ARG 4 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 1nj0A1 ARG 4 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.73 1nj0A1 ARG 4 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1nj0A1 ARG 4 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 1nj0A1 ARG 4 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1nj0A1 ARG 4 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1nj0A1 LYS 5 H -0.03 0.11 0.12 -0.55 8.42 8.07 1nj0A1 LYS 5 HA -0.07 0.20 0.63 -0.75 4.32 4.33 1nj0A1 LYS 5 HB2 -0.05 -0.04 0.19 -0.04 1.87 1.93 1nj0A1 LYS 5 HB3 -0.08 -0.06 -0.00 -0.04 1.79 1.61 1nj0A1 LYS 5 HG2 -0.10 0.18 0.31 -0.04 1.46 1.81 1nj0A1 LYS 5 HG3 -0.08 -0.06 0.10 -0.04 1.46 1.38 1nj0A1 LYS 5 HD2 -0.17 -0.04 -0.10 -0.04 1.69 1.33 1nj0A1 LYS 5 HD3 -0.25 0.09 -0.11 -0.04 1.68 1.37 1nj0A1 LYS 5 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.79 1nj0A1 LYS 5 HE3 -0.23 -0.07 -0.08 -0.04 2.99 2.57 1nj0A1 ARG 6 H -0.14 0.48 0.34 -0.55 8.46 8.58 1nj0A1 ARG 6 HA -0.16 0.06 0.75 -0.75 4.34 4.24 1nj0A1 ARG 6 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.88 1nj0A1 ARG 6 HB3 -0.10 -0.05 0.01 -0.04 1.80 1.62 1nj0A1 ARG 6 HG2 0.01 0.25 -0.12 -0.04 1.67 1.76 1nj0A1 ARG 6 HG3 -0.00 0.12 -0.34 -0.04 1.67 1.41 1nj0A1 ARG 6 HD2 0.13 -0.05 -0.04 -0.04 3.22 3.21 1nj0A1 ARG 6 HD3 0.12 -0.03 -0.03 -0.04 3.22 3.24 1nj0A1 ILE 7 H -0.53 0.20 0.10 -0.55 8.25 7.47 1nj0A1 ILE 7 HA -0.20 0.23 0.84 -0.75 4.18 4.29 1nj0A1 ILE 7 HB -0.10 0.01 0.11 -0.04 1.89 1.87 1nj0A1 ILE 7 HG12 -0.38 -0.02 -0.10 -0.04 1.49 0.95 1nj0A1 ILE 7 HG13 -0.40 0.17 -0.54 -0.04 1.21 0.41 1nj0A1 ILE 7 HG23 0.16 -0.03 -0.09 -0.04 0.93 0.92 1nj0A1 ILE 7 HD13 -0.16 0.00 -0.19 -0.04 0.88 0.50 1nj0A1 HIS 8 H 0.03 0.18 -0.14 -0.55 8.41 7.94 1nj0A1 HIS 8 HA 0.10 0.12 0.74 -0.75 4.63 4.84 1nj0A1 HIS 8 HB2 0.28 0.02 -0.02 -0.04 3.26 3.51 1nj0A1 HIS 8 HB3 0.08 0.02 0.01 -0.04 3.20 3.26 1nj0A1 HIS 8 HD2 -0.34 0.02 -0.08 -0.04 6.97 6.52 1nj0A1 HIS 8 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.69 1nj0A1 ILE 9 H 0.17 0.23 0.09 -0.55 8.25 8.19 1nj0A1 ILE 9 HA 0.13 0.28 1.00 -0.75 4.18 4.82 1nj0A1 ILE 9 HB 0.07 0.02 0.13 -0.04 1.89 2.07 1nj0A1 ILE 9 HG12 0.12 -0.11 -0.37 -0.04 1.49 1.10 1nj0A1 ILE 9 HG13 0.06 0.04 -0.07 -0.04 1.21 1.20 1nj0A1 ILE 9 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 1nj0A1 ILE 9 HD13 0.08 0.06 -0.03 -0.04 0.88 0.95 1nj0A1 GLY 10 H 0.10 0.25 0.06 -0.55 8.43 8.29 1nj0A1 GLY 10 HA2 0.06 0.25 0.90 -0.51 4.01 4.71 1nj0A1 GLY 10 HA3 0.09 0.09 0.33 -0.51 4.01 4.00 1nj0A1 PRO 11 HA 0.02 0.12 0.46 -0.51 4.44 4.52 1nj0A1 PRO 11 HB2 0.02 0.06 0.22 -0.04 2.28 2.53 1nj0A1 PRO 11 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1nj0A1 PRO 11 HG2 0.03 0.05 0.06 -0.04 2.03 2.14 1nj0A1 PRO 11 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1nj0A1 PRO 11 HD2 0.06 0.10 0.11 -0.04 3.68 3.91 1nj0A1 PRO 11 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 1nj0A1 GLY 12 H 0.01 0.63 0.08 -0.55 8.43 8.61 1nj0A1 GLY 12 HA2 -0.02 0.01 0.28 -0.51 4.01 3.78 1nj0A1 GLY 12 HA3 -0.01 0.18 0.67 -0.51 4.01 4.34 1nj0A1 ARG 13 H 0.01 0.01 -0.42 -0.55 8.46 7.50 1nj0A1 ARG 13 HA -0.17 0.27 0.86 -0.75 4.34 4.54 1nj0A1 ARG 13 HB2 0.29 0.00 0.05 -0.04 1.90 2.19 1nj0A1 ARG 13 HB3 0.14 0.10 -0.05 -0.04 1.80 1.95 1nj0A1 ARG 13 HG2 0.08 -0.30 -0.21 -0.04 1.67 1.19 1nj0A1 ARG 13 HG3 0.13 0.06 -0.08 -0.04 1.67 1.75 1nj0A1 ARG 13 HD2 0.02 0.03 -0.91 -0.04 3.22 2.32 1nj0A1 ARG 13 HD3 0.04 0.05 -0.47 -0.04 3.22 2.80 1nj0A1 ALA 14 H -0.25 0.24 -0.04 -0.55 8.40 7.80 1nj0A1 ALA 14 HA -0.07 0.06 0.67 -0.75 4.34 4.24 1nj0A1 ALA 14 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 1nj0A1 PHE 15 H 0.10 0.21 0.26 -0.55 8.34 8.36 1nj0A1 PHE 15 HA 0.05 0.20 0.68 -0.75 4.62 4.79 1nj0A1 PHE 15 HB2 0.14 0.02 0.17 -0.04 3.15 3.44 1nj0A1 PHE 15 HB3 0.12 -0.02 0.11 -0.04 3.06 3.23 1nj0A1 PHE 15 HD2 0.11 0.04 -0.10 -0.04 7.28 7.29 1nj0A1 PHE 15 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1nj0A1 PHE 15 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.21 1nj0A1 TYR 16 H 0.15 0.09 0.04 -0.55 8.29 8.01 1nj0A1 TYR 16 HA -0.03 0.17 0.92 -0.75 4.56 4.87 1nj0A1 TYR 16 HB2 -0.01 -0.05 0.09 -0.04 3.06 3.05 1nj0A1 TYR 16 HB3 -0.01 0.00 0.18 -0.04 2.98 3.11 1nj0A1 TYR 16 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.96 1nj0A1 TYR 16 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1nj0A1 THR 17 H -0.32 0.65 0.31 -0.55 8.28 8.37 1nj0A1 THR 17 HA -0.04 0.01 0.74 -0.75 4.39 4.35 1nj0A1 THR 17 HB 0.01 0.03 -0.20 -0.04 4.32 4.12 1nj0A1 THR 17 HG23 -0.04 0.04 0.15 -0.04 1.22 1.33 1nj0A1 THR 18 H -0.10 0.06 0.05 -0.55 8.28 7.74 1nj0A1 THR 18 HA -0.14 0.19 0.94 -0.75 4.39 4.62 1nj0A1 THR 18 HB -0.07 0.11 0.02 -0.04 4.32 4.33 1nj0A1 THR 18 HG23 -0.37 0.01 -0.12 -0.04 1.22 0.69 1nj0A1 LYS 19 H 0.00 -0.01 0.06 -0.55 8.42 7.91 1nj0A1 LYS 19 HA 0.01 0.04 0.19 -0.75 4.32 3.80 1nj0A1 LYS 19 HB2 -0.01 0.26 -0.30 -0.04 1.87 1.78 1nj0A1 LYS 19 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 1nj0A1 LYS 19 HG2 0.01 -0.12 -0.10 -0.04 1.46 1.21 1nj0A1 LYS 19 HG3 0.00 0.06 -0.11 -0.04 1.46 1.37 1nj0A1 LYS 19 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 1nj0A1 LYS 19 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1nj0A1 LYS 19 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1nj0A1 LYS 19 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99