============================================================================= 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 -3.625 -1.432 -3.962 -99.200 -91.000 PHE 12 1.000 -5.765 -1.510 4.005 -99.200 -91.000 TYR 13 0.840 4.586 2.648 2.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj0A4 ARG 4 HA -0.03 -0.04 0.18 -0.75 4.34 3.70 1nj0A4 ARG 4 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 1nj0A4 ARG 4 HB3 -0.03 0.02 0.15 -0.04 1.80 1.89 1nj0A4 ARG 4 HG2 -0.03 0.01 0.04 -0.04 1.67 1.65 1nj0A4 ARG 4 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1nj0A4 ARG 4 HD2 -0.04 0.02 0.07 -0.04 3.22 3.23 1nj0A4 ARG 4 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1nj0A4 LYS 5 H -0.04 0.05 0.11 -0.55 8.42 7.99 1nj0A4 LYS 5 HA -0.10 0.11 0.52 -0.75 4.32 4.10 1nj0A4 LYS 5 HB2 -0.04 0.00 0.15 -0.04 1.87 1.94 1nj0A4 LYS 5 HB3 -0.07 -0.04 -0.04 -0.04 1.79 1.60 1nj0A4 LYS 5 HG2 -0.17 -0.02 0.09 -0.04 1.46 1.32 1nj0A4 LYS 5 HG3 -0.06 0.00 0.03 -0.04 1.46 1.39 1nj0A4 LYS 5 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1nj0A4 LYS 5 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1nj0A4 LYS 5 HE2 -0.52 -0.04 -0.16 -0.04 2.99 2.22 1nj0A4 LYS 5 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1nj0A4 ARG 6 H -0.18 0.34 0.28 -0.55 8.46 8.35 1nj0A4 ARG 6 HA -0.16 0.10 0.82 -0.75 4.34 4.35 1nj0A4 ARG 6 HB2 -0.14 0.11 -0.09 -0.04 1.90 1.74 1nj0A4 ARG 6 HB3 -0.17 -0.01 0.25 -0.04 1.80 1.83 1nj0A4 ARG 6 HG2 -0.43 -0.05 -0.08 -0.04 1.67 1.07 1nj0A4 ARG 6 HG3 -0.23 0.03 0.04 -0.04 1.67 1.48 1nj0A4 ARG 6 HD2 -0.15 -0.04 -0.01 -0.04 3.22 2.99 1nj0A4 ARG 6 HD3 -0.16 -0.05 -0.02 -0.04 3.22 2.95 1nj0A4 ILE 7 H -0.08 0.19 0.03 -0.55 8.25 7.84 1nj0A4 ILE 7 HA -0.02 0.07 0.94 -0.75 4.18 4.42 1nj0A4 ILE 7 HB 0.08 0.02 0.14 -0.04 1.89 2.08 1nj0A4 ILE 7 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.37 1nj0A4 ILE 7 HG13 -0.09 -0.07 -0.13 -0.04 1.21 0.88 1nj0A4 ILE 7 HG23 0.23 -0.01 -0.12 -0.04 0.93 0.99 1nj0A4 ILE 7 HD13 0.11 0.01 -0.03 -0.04 0.88 0.93 1nj0A4 HIS 8 H 0.17 0.55 0.15 -0.55 8.41 8.74 1nj0A4 HIS 8 HA 0.07 0.14 0.93 -0.75 4.63 5.01 1nj0A4 HIS 8 HB2 0.12 0.15 0.09 -0.04 3.26 3.58 1nj0A4 HIS 8 HB3 0.17 -0.05 -0.03 -0.04 3.20 3.24 1nj0A4 HIS 8 HD2 0.04 0.24 0.06 -0.04 6.97 7.26 1nj0A4 HIS 8 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1nj0A4 ILE 9 H 0.08 0.25 0.05 -0.55 8.25 8.07 1nj0A4 ILE 9 HA -0.04 0.16 0.88 -0.75 4.18 4.42 1nj0A4 ILE 9 HB 0.01 0.04 0.12 -0.04 1.89 2.02 1nj0A4 ILE 9 HG12 0.03 0.02 -0.12 -0.04 1.49 1.38 1nj0A4 ILE 9 HG13 0.07 0.04 -0.41 -0.04 1.21 0.87 1nj0A4 ILE 9 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.68 1nj0A4 ILE 9 HD13 0.10 0.01 -0.30 -0.04 0.88 0.65 1nj0A4 GLY 10 H -0.13 0.36 0.01 -0.55 8.43 8.12 1nj0A4 GLY 10 HA2 -0.03 0.18 0.60 -0.51 4.01 4.25 1nj0A4 GLY 10 HA3 -0.02 0.09 0.36 -0.51 4.01 3.93 1nj0A4 PRO 11 HA -0.03 0.11 0.39 -0.51 4.44 4.40 1nj0A4 PRO 11 HB2 -0.02 0.04 0.23 -0.04 2.28 2.49 1nj0A4 PRO 11 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1nj0A4 PRO 11 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1nj0A4 PRO 11 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1nj0A4 PRO 11 HD2 -0.01 0.12 0.11 -0.04 3.68 3.86 1nj0A4 PRO 11 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 1nj0A4 GLY 12 H -0.06 0.68 0.29 -0.55 8.43 8.79 1nj0A4 GLY 12 HA2 -0.07 0.01 0.28 -0.51 4.01 3.72 1nj0A4 GLY 12 HA3 -0.06 0.13 0.52 -0.51 4.01 4.09 1nj0A4 ARG 13 H -0.17 0.10 -0.67 -0.55 8.46 7.16 1nj0A4 ARG 13 HA -0.36 0.27 0.81 -0.75 4.34 4.31 1nj0A4 ARG 13 HB2 -1.28 -0.02 0.10 -0.04 1.90 0.66 1nj0A4 ARG 13 HB3 -0.37 0.10 -0.06 -0.04 1.80 1.43 1nj0A4 ARG 13 HG2 -0.16 -0.27 -0.36 -0.04 1.67 0.85 1nj0A4 ARG 13 HG3 -0.03 0.04 -0.04 -0.04 1.67 1.59 1nj0A4 ARG 13 HD2 -0.10 0.08 -0.73 -0.04 3.22 2.43 1nj0A4 ARG 13 HD3 -0.04 -0.00 -0.18 -0.04 3.22 2.95 1nj0A4 ALA 14 H -0.22 0.26 -0.19 -0.55 8.40 7.70 1nj0A4 ALA 14 HA -0.10 -0.00 0.44 -0.75 4.34 3.92 1nj0A4 ALA 14 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1nj0A4 PHE 15 H 0.00 0.55 0.59 -0.55 8.34 8.93 1nj0A4 PHE 15 HA 0.07 0.14 0.87 -0.75 4.62 4.94 1nj0A4 PHE 15 HB2 0.11 0.08 0.28 -0.04 3.15 3.58 1nj0A4 PHE 15 HB3 0.06 -0.05 0.18 -0.04 3.06 3.21 1nj0A4 PHE 15 HD2 0.05 0.00 -0.05 -0.04 7.28 7.24 1nj0A4 PHE 15 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 1nj0A4 PHE 15 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 1nj0A4 TYR 16 H 0.26 0.25 -0.22 -0.55 8.29 8.03 1nj0A4 TYR 16 HA 0.07 0.04 0.85 -0.75 4.56 4.76 1nj0A4 TYR 16 HB2 0.04 -0.03 -0.01 -0.04 3.06 3.02 1nj0A4 TYR 16 HB3 0.04 0.02 0.10 -0.04 2.98 3.10 1nj0A4 TYR 16 HD2 0.03 -0.00 -0.11 -0.04 7.15 7.02 1nj0A4 TYR 16 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1nj0A4 THR 17 H -0.30 0.54 0.31 -0.55 8.28 8.28 1nj0A4 THR 17 HA -0.16 0.03 0.70 -0.75 4.39 4.21 1nj0A4 THR 17 HB -0.01 0.06 -0.21 -0.04 4.32 4.11 1nj0A4 THR 17 HG23 -0.08 0.04 0.00 -0.04 1.22 1.14 1nj0A4 THR 18 H -0.15 0.06 0.10 -0.55 8.28 7.75 1nj0A4 THR 18 HA -0.18 0.09 0.98 -0.75 4.39 4.53 1nj0A4 THR 18 HB -0.08 0.07 0.02 -0.04 4.32 4.29 1nj0A4 THR 18 HG23 -0.21 -0.00 -0.14 -0.04 1.22 0.84 1nj0A4 LYS 19 H -0.05 -0.01 0.07 -0.55 8.42 7.88 1nj0A4 LYS 19 HA -0.04 0.15 0.19 -0.75 4.32 3.87 1nj0A4 LYS 19 HB2 -0.04 0.29 -0.29 -0.04 1.87 1.79 1nj0A4 LYS 19 HB3 -0.02 -0.04 -0.07 -0.04 1.79 1.61 1nj0A4 LYS 19 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 1nj0A4 LYS 19 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1nj0A4 LYS 19 HD2 -0.03 -0.06 0.05 -0.04 1.69 1.60 1nj0A4 LYS 19 HD3 -0.04 0.19 0.10 -0.04 1.68 1.88 1nj0A4 LYS 19 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1nj0A4 LYS 19 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92