============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 4 1.000 -11.877 2.678 -1.702 -99.200 -91.000 HIS 6 0.900 -8.940 3.542 2.911 -99.200 -91.000 TYR 10 0.840 1.090 2.777 1.175 -99.200 -91.000 HIS 13 0.900 1.879 10.122 6.758 -99.200 -91.000 HIS 14 0.900 5.963 5.688 -1.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A18 ASP 1 H 0.11 0.00 0.04 -0.55 8.40 8.00 1ze7A18 ASP 1 HA 0.06 -0.04 0.15 -0.75 4.63 4.04 1ze7A18 ASP 1 HB2 0.03 -0.00 -0.32 -0.04 2.71 2.38 1ze7A18 ASP 1 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.61 1ze7A18 ALA 2 H 0.05 0.12 0.07 -0.55 8.40 8.10 1ze7A18 ALA 2 HA 0.07 0.13 0.50 -0.75 4.34 4.29 1ze7A18 ALA 2 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1ze7A18 GLU 3 H 0.06 0.02 -0.17 -0.55 8.60 7.95 1ze7A18 GLU 3 HA 0.09 0.21 0.67 -0.75 4.29 4.51 1ze7A18 GLU 3 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 1ze7A18 GLU 3 HB3 0.04 0.00 0.04 -0.04 1.99 2.04 1ze7A18 GLU 3 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1ze7A18 GLU 3 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1ze7A18 PHE 4 H 0.24 0.41 -0.59 -0.55 8.34 7.84 1ze7A18 PHE 4 HA -0.05 -0.08 0.28 -0.75 4.62 4.01 1ze7A18 PHE 4 HB2 -0.00 0.18 0.09 -0.04 3.15 3.37 1ze7A18 PHE 4 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.98 1ze7A18 PHE 4 HD2 -0.42 0.08 -0.07 -0.04 7.28 6.83 1ze7A18 PHE 4 HE2 -0.12 -0.03 0.02 -0.04 7.38 7.21 1ze7A18 PHE 4 HZ -0.07 -0.04 0.01 -0.04 7.32 7.18 1ze7A18 ARG 5 H -0.66 0.04 0.17 -0.55 8.46 7.46 1ze7A18 ARG 5 HA -0.04 0.16 0.59 -0.75 4.34 4.30 1ze7A18 ARG 5 HB2 -0.32 -0.05 0.12 -0.04 1.90 1.61 1ze7A18 ARG 5 HB3 -0.15 0.02 -0.03 -0.04 1.80 1.60 1ze7A18 ARG 5 HG2 -0.09 -0.02 0.02 -0.04 1.67 1.54 1ze7A18 ARG 5 HG3 -0.05 0.02 0.05 -0.04 1.67 1.65 1ze7A18 ARG 5 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1ze7A18 ARG 5 HD3 -0.11 0.16 -0.06 -0.04 3.22 3.18 1ze7A18 HIS 6 H 0.09 0.23 0.18 -0.55 8.41 8.37 1ze7A18 HIS 6 HA 0.08 0.17 0.81 -0.75 4.63 4.94 1ze7A18 HIS 6 HB2 0.08 0.01 -0.05 -0.04 3.26 3.26 1ze7A18 HIS 6 HB3 0.10 -0.02 0.04 -0.04 3.20 3.28 1ze7A18 HIS 6 HD2 0.12 0.11 -0.17 -0.04 6.97 6.98 1ze7A18 HIS 6 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.66 1ze7A18 ASP 7 H 0.14 0.14 0.09 -0.55 8.40 8.23 1ze7A18 ASP 7 HA 0.04 0.09 0.43 -0.75 4.63 4.44 1ze7A18 ASP 7 HB2 0.14 -0.09 0.00 -0.04 2.71 2.72 1ze7A18 ASP 7 HB3 0.03 0.08 -0.03 -0.04 2.70 2.74 1ze7A18 SER 8 H 0.05 0.19 0.16 -0.55 8.46 8.31 1ze7A18 SER 8 HA 0.07 0.14 0.56 -0.75 4.49 4.50 1ze7A18 SER 8 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1ze7A18 SER 8 HB3 0.03 -0.01 0.21 -0.04 3.93 4.12 1ze7A18 GLY 9 H 0.11 0.38 -0.54 -0.55 8.43 7.84 1ze7A18 GLY 9 HA2 0.05 0.06 0.29 -0.51 4.01 3.90 1ze7A18 GLY 9 HA3 0.07 0.06 0.41 -0.51 4.01 4.04 1ze7A18 TYR 10 H 0.15 0.35 0.23 -0.55 8.29 8.46 1ze7A18 TYR 10 HA 0.03 0.14 0.64 -0.75 4.56 4.62 1ze7A18 TYR 10 HB2 0.05 0.01 -0.33 -0.04 3.06 2.74 1ze7A18 TYR 10 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.96 1ze7A18 TYR 10 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.11 1ze7A18 TYR 10 HE2 0.10 0.05 0.03 -0.04 6.85 6.99 1ze7A18 GLU 11 H -0.75 0.27 0.24 -0.55 8.60 7.82 1ze7A18 GLU 11 HA 0.07 0.25 0.92 -0.75 4.29 4.77 1ze7A18 GLU 11 HB2 -0.22 0.03 -0.02 -0.04 2.09 1.84 1ze7A18 GLU 11 HB3 -0.09 -0.17 0.04 -0.04 1.99 1.72 1ze7A18 GLU 11 HG2 -0.04 0.19 0.04 -0.04 2.34 2.49 1ze7A18 GLU 11 HG3 -0.21 0.03 -0.02 -0.04 2.34 2.10 1ze7A18 VAL 12 H 0.17 0.22 0.15 -0.55 8.24 8.23 1ze7A18 VAL 12 HA 0.18 0.17 0.39 -0.75 4.13 4.11 1ze7A18 VAL 12 HB 0.10 -0.00 0.11 -0.04 2.12 2.28 1ze7A18 VAL 12 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1ze7A18 VAL 12 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1ze7A18 HIS 13 H 0.27 -0.09 -0.77 -0.55 8.41 7.29 1ze7A18 HIS 13 HA 0.01 0.11 0.44 -0.75 4.63 4.43 1ze7A18 HIS 13 HB2 -0.06 -0.02 0.00 -0.04 3.26 3.15 1ze7A18 HIS 13 HB3 -0.02 0.04 0.00 -0.04 3.20 3.18 1ze7A18 HIS 13 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 1ze7A18 HIS 13 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1ze7A18 HIS 14 H 0.05 0.25 -0.14 -0.55 8.41 8.03 1ze7A18 HIS 14 HA 0.03 0.15 0.81 -0.75 4.63 4.86 1ze7A18 HIS 14 HB2 -0.09 -0.03 -0.01 -0.04 3.26 3.09 1ze7A18 HIS 14 HB3 -0.25 -0.00 0.10 -0.04 3.20 3.00 1ze7A18 HIS 14 HD2 0.18 -0.04 -0.08 -0.04 6.97 6.99 1ze7A18 HIS 14 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 1ze7A18 GLN 15 H 0.01 0.16 0.11 -0.55 8.47 8.20 1ze7A18 GLN 15 HA -0.00 0.05 0.42 -0.75 4.36 4.07 1ze7A18 GLN 15 HB2 -0.04 0.00 0.19 -0.04 2.15 2.25 1ze7A18 GLN 15 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 1ze7A18 GLN 15 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1ze7A18 GLN 15 HG3 0.03 0.05 0.05 -0.04 2.39 2.48 1ze7A18 GLN 15 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 1ze7A18 GLN 15 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1ze7A18 LYS 16 H 0.03 0.18 0.17 -0.55 8.42 8.24 1ze7A18 LYS 16 HA -0.09 0.12 0.24 -0.75 4.32 3.84 1ze7A18 LYS 16 HB2 -0.05 0.07 0.09 -0.04 1.87 1.94 1ze7A18 LYS 16 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.77 1ze7A18 LYS 16 HG2 -0.11 0.01 0.04 -0.04 1.46 1.36 1ze7A18 LYS 16 HG3 -0.27 0.01 0.01 -0.04 1.46 1.18 1ze7A18 LYS 16 HD2 -0.14 0.00 0.02 -0.04 1.69 1.52 1ze7A18 LYS 16 HD3 -0.22 -0.01 0.00 -0.04 1.68 1.42 1ze7A18 LYS 16 HE2 -1.21 -0.00 -0.00 -0.04 2.99 1.73 1ze7A18 LYS 16 HE3 -0.42 0.03 0.01 -0.04 2.99 2.57