============================================================================= 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 9.484 -1.941 0.756 -99.200 -91.000 HIS 6 0.900 5.814 -4.541 3.601 -99.200 -91.000 TYR 10 0.840 1.128 3.013 1.168 -99.200 -91.000 HIS 13 0.900 2.072 9.642 6.561 -99.200 -91.000 HIS 14 0.900 6.457 6.347 -1.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A8 ASP 1 H 0.05 0.00 0.11 -0.55 8.40 8.02 1ze7A8 ASP 1 HA 0.15 0.22 0.20 -0.75 4.63 4.45 1ze7A8 ASP 1 HB2 0.08 0.03 0.02 -0.04 2.71 2.80 1ze7A8 ASP 1 HB3 0.08 -0.00 0.05 -0.04 2.70 2.79 1ze7A8 ALA 2 H 0.02 0.13 0.08 -0.55 8.40 8.09 1ze7A8 ALA 2 HA -0.04 0.13 0.44 -0.75 4.34 4.12 1ze7A8 ALA 2 HB3 -0.02 0.01 0.06 -0.04 1.41 1.43 1ze7A8 GLU 3 H 0.04 0.03 -0.20 -0.55 8.60 7.92 1ze7A8 GLU 3 HA 0.01 0.15 0.57 -0.75 4.29 4.27 1ze7A8 GLU 3 HB2 0.08 0.00 0.01 -0.04 2.09 2.14 1ze7A8 GLU 3 HB3 0.06 0.03 0.03 -0.04 1.99 2.06 1ze7A8 GLU 3 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 1ze7A8 GLU 3 HG3 0.02 -0.10 0.00 -0.04 2.34 2.23 1ze7A8 PHE 4 H 0.11 0.05 -0.38 -0.55 8.34 7.56 1ze7A8 PHE 4 HA -0.11 0.08 0.50 -0.75 4.62 4.34 1ze7A8 PHE 4 HB2 -0.04 0.01 -0.36 -0.04 3.15 2.72 1ze7A8 PHE 4 HB3 -0.03 -0.06 0.00 -0.04 3.06 2.94 1ze7A8 PHE 4 HD2 -0.43 0.03 -0.14 -0.04 7.28 6.71 1ze7A8 PHE 4 HE2 -0.09 -0.03 0.01 -0.04 7.38 7.23 1ze7A8 PHE 4 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24 1ze7A8 ARG 5 H -0.45 0.09 0.09 -0.55 8.46 7.63 1ze7A8 ARG 5 HA -0.03 0.18 0.64 -0.75 4.34 4.39 1ze7A8 ARG 5 HB2 -0.30 -0.04 0.06 -0.04 1.90 1.58 1ze7A8 ARG 5 HB3 -0.22 0.02 0.08 -0.04 1.80 1.64 1ze7A8 ARG 5 HG2 -0.13 0.26 -0.04 -0.04 1.67 1.71 1ze7A8 ARG 5 HG3 -0.25 -0.03 0.01 -0.04 1.67 1.36 1ze7A8 ARG 5 HD2 -0.15 -0.03 -0.02 -0.04 3.22 2.98 1ze7A8 ARG 5 HD3 -0.42 -0.14 0.07 -0.04 3.22 2.69 1ze7A8 HIS 6 H 0.18 0.32 0.12 -0.55 8.41 8.49 1ze7A8 HIS 6 HA 0.21 0.25 0.83 -0.75 4.63 5.16 1ze7A8 HIS 6 HB2 0.12 -0.00 -0.01 -0.04 3.26 3.32 1ze7A8 HIS 6 HB3 0.13 -0.09 0.11 -0.04 3.20 3.31 1ze7A8 HIS 6 HD2 0.14 0.02 -0.07 -0.04 6.97 7.01 1ze7A8 HIS 6 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 1ze7A8 ASP 7 H 0.21 0.23 0.13 -0.55 8.40 8.43 1ze7A8 ASP 7 HA 0.11 0.12 0.40 -0.75 4.63 4.50 1ze7A8 ASP 7 HB2 0.07 0.00 0.07 -0.04 2.71 2.82 1ze7A8 ASP 7 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 1ze7A8 SER 8 H 0.17 0.02 -0.31 -0.55 8.46 7.79 1ze7A8 SER 8 HA 0.07 0.16 0.51 -0.75 4.49 4.47 1ze7A8 SER 8 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 1ze7A8 SER 8 HB3 0.05 -0.01 0.06 -0.04 3.93 3.98 1ze7A8 GLY 9 H 0.18 0.29 -0.77 -0.55 8.43 7.59 1ze7A8 GLY 9 HA2 0.09 0.11 0.43 -0.51 4.01 4.13 1ze7A8 GLY 9 HA3 0.10 -0.02 0.34 -0.51 4.01 3.91 1ze7A8 TYR 10 H 0.20 0.14 0.06 -0.55 8.29 8.14 1ze7A8 TYR 10 HA 0.04 0.12 0.77 -0.75 4.56 4.73 1ze7A8 TYR 10 HB2 0.03 -0.01 0.10 -0.04 3.06 3.14 1ze7A8 TYR 10 HB3 0.02 0.00 -0.03 -0.04 2.98 2.93 1ze7A8 TYR 10 HD2 0.01 -0.02 -0.25 -0.04 7.15 6.84 1ze7A8 TYR 10 HE2 -0.01 0.10 -0.03 -0.04 6.85 6.87 1ze7A8 GLU 11 H -0.51 0.24 0.23 -0.55 8.60 8.01 1ze7A8 GLU 11 HA 0.03 0.18 0.67 -0.75 4.29 4.42 1ze7A8 GLU 11 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.05 1ze7A8 GLU 11 HB3 0.04 0.13 -0.12 -0.04 1.99 2.01 1ze7A8 GLU 11 HG2 -0.10 -0.03 -0.08 -0.04 2.34 2.08 1ze7A8 GLU 11 HG3 0.15 -0.08 -0.12 -0.04 2.34 2.25 1ze7A8 VAL 12 H -0.20 0.19 0.07 -0.55 8.24 7.75 1ze7A8 VAL 12 HA -0.03 0.12 0.44 -0.75 4.13 3.91 1ze7A8 VAL 12 HB -0.07 -0.00 0.09 -0.04 2.12 2.10 1ze7A8 VAL 12 HG13 -0.23 -0.00 0.14 -0.04 0.97 0.83 1ze7A8 VAL 12 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.84 1ze7A8 HIS 13 H -0.01 0.36 0.27 -0.55 8.41 8.48 1ze7A8 HIS 13 HA 0.00 0.16 0.71 -0.75 4.63 4.75 1ze7A8 HIS 13 HB2 -0.07 -0.04 -0.02 -0.04 3.26 3.09 1ze7A8 HIS 13 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.14 1ze7A8 HIS 13 HD2 -0.01 -0.01 0.06 -0.04 6.97 6.97 1ze7A8 HIS 13 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 1ze7A8 HIS 14 H 0.07 0.14 0.23 -0.55 8.41 8.30 1ze7A8 HIS 14 HA 0.02 0.18 0.89 -0.75 4.63 4.97 1ze7A8 HIS 14 HB2 -0.07 0.00 0.05 -0.04 3.26 3.20 1ze7A8 HIS 14 HB3 -0.11 -0.03 0.10 -0.04 3.20 3.11 1ze7A8 HIS 14 HD2 0.04 -0.07 -0.10 -0.04 6.97 6.79 1ze7A8 HIS 14 HE1 -0.02 -0.03 0.05 -0.04 7.75 7.71 1ze7A8 GLN 15 H -0.47 0.15 0.18 -0.55 8.47 7.79 1ze7A8 GLN 15 HA -0.07 0.17 0.79 -0.75 4.36 4.49 1ze7A8 GLN 15 HB2 -0.09 -0.04 0.06 -0.04 2.15 2.04 1ze7A8 GLN 15 HB3 -0.08 0.05 0.03 -0.04 2.02 1.97 1ze7A8 GLN 15 HG2 -0.09 0.03 0.02 -0.04 2.40 2.32 1ze7A8 GLN 15 HG3 -0.31 -0.03 0.12 -0.04 2.39 2.13 1ze7A8 GLN 15 HE21 -0.11 0.01 -0.03 -0.04 6.97 6.80 1ze7A8 GLN 15 HE22 -0.06 -0.00 -0.09 -0.04 7.69 7.49 1ze7A8 LYS 16 H -0.10 0.14 0.05 -0.55 8.42 7.96 1ze7A8 LYS 16 HA -0.10 0.21 0.49 -0.75 4.32 4.17 1ze7A8 LYS 16 HB2 -0.06 0.01 0.03 -0.04 1.87 1.81 1ze7A8 LYS 16 HB3 -0.01 0.10 -0.24 -0.04 1.79 1.60 1ze7A8 LYS 16 HG2 -0.32 0.05 -0.13 -0.04 1.46 1.02 1ze7A8 LYS 16 HG3 -0.16 -0.02 0.03 -0.04 1.46 1.28 1ze7A8 LYS 16 HD2 -0.32 0.00 -0.02 -0.04 1.69 1.31 1ze7A8 LYS 16 HD3 -0.15 0.01 -0.00 -0.04 1.68 1.50 1ze7A8 LYS 16 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.81 1ze7A8 LYS 16 HE3 -0.68 -0.01 -0.09 -0.04 2.99 2.17