============================================================================= 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 -12.563 2.888 1.814 -99.200 -91.000 HIS 6 0.900 -10.288 -3.445 0.724 -99.200 -91.000 TYR 10 0.840 0.785 2.937 0.985 -99.200 -91.000 HIS 13 0.900 1.832 9.557 6.899 -99.200 -91.000 HIS 14 0.900 5.764 5.298 -0.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A2 ASP 1 H 0.03 0.00 0.11 -0.55 8.40 7.99 1ze7A2 ASP 1 HA -0.03 -0.16 0.25 -0.75 4.63 3.94 1ze7A2 ASP 1 HB2 -0.02 0.01 0.01 -0.04 2.71 2.67 1ze7A2 ASP 1 HB3 -0.06 0.03 -0.09 -0.04 2.70 2.53 1ze7A2 ALA 2 H -0.04 0.09 0.13 -0.55 8.40 8.04 1ze7A2 ALA 2 HA -0.00 0.18 0.73 -0.75 4.34 4.50 1ze7A2 ALA 2 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1ze7A2 GLU 3 H -0.03 -0.07 -0.05 -0.55 8.60 7.90 1ze7A2 GLU 3 HA 0.02 0.22 0.78 -0.75 4.29 4.55 1ze7A2 GLU 3 HB2 -0.02 0.11 -0.04 -0.04 2.09 2.10 1ze7A2 GLU 3 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 1ze7A2 GLU 3 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.31 1ze7A2 GLU 3 HG3 -0.03 -0.03 -0.13 -0.04 2.34 2.11 1ze7A2 PHE 4 H 0.14 0.10 0.09 -0.55 8.34 8.11 1ze7A2 PHE 4 HA -0.01 0.12 0.54 -0.75 4.62 4.52 1ze7A2 PHE 4 HB2 -0.04 0.02 0.08 -0.04 3.15 3.16 1ze7A2 PHE 4 HB3 -0.08 -0.00 -0.02 -0.04 3.06 2.92 1ze7A2 PHE 4 HD2 0.03 0.03 -0.11 -0.04 7.28 7.18 1ze7A2 PHE 4 HE2 0.05 0.02 0.02 -0.04 7.38 7.42 1ze7A2 PHE 4 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 1ze7A2 ARG 5 H -0.97 0.13 0.11 -0.55 8.46 7.18 1ze7A2 ARG 5 HA -0.13 0.00 0.37 -0.75 4.34 3.83 1ze7A2 ARG 5 HB2 -0.60 0.00 0.19 -0.04 1.90 1.45 1ze7A2 ARG 5 HB3 -0.20 0.03 0.01 -0.04 1.80 1.59 1ze7A2 ARG 5 HG2 -0.17 0.01 0.04 -0.04 1.67 1.51 1ze7A2 ARG 5 HG3 -0.16 0.02 0.05 -0.04 1.67 1.53 1ze7A2 ARG 5 HD2 -0.06 0.04 0.03 -0.04 3.22 3.18 1ze7A2 ARG 5 HD3 -0.05 -0.13 0.08 -0.04 3.22 3.07 1ze7A2 HIS 6 H 0.04 0.07 0.24 -0.55 8.41 8.22 1ze7A2 HIS 6 HA 0.04 0.18 0.64 -0.75 4.63 4.73 1ze7A2 HIS 6 HB2 0.07 0.11 -0.17 -0.04 3.26 3.23 1ze7A2 HIS 6 HB3 0.02 -0.02 0.06 -0.04 3.20 3.22 1ze7A2 HIS 6 HD2 0.26 0.20 0.02 -0.04 6.97 7.40 1ze7A2 HIS 6 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 1ze7A2 ASP 7 H 0.00 0.08 0.09 -0.55 8.40 8.02 1ze7A2 ASP 7 HA 0.00 0.27 1.00 -0.75 4.63 5.15 1ze7A2 ASP 7 HB2 0.05 -0.06 -0.10 -0.04 2.71 2.56 1ze7A2 ASP 7 HB3 -0.02 0.11 -0.03 -0.04 2.70 2.72 1ze7A2 SER 8 H -0.01 0.25 0.01 -0.55 8.46 8.17 1ze7A2 SER 8 HA 0.00 0.13 0.54 -0.75 4.49 4.41 1ze7A2 SER 8 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 1ze7A2 SER 8 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 1ze7A2 GLY 9 H 0.06 0.37 -0.43 -0.55 8.43 7.89 1ze7A2 GLY 9 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 1ze7A2 GLY 9 HA3 0.05 0.09 0.45 -0.51 4.01 4.08 1ze7A2 TYR 10 H 0.09 0.31 0.22 -0.55 8.29 8.36 1ze7A2 TYR 10 HA 0.00 0.13 0.61 -0.75 4.56 4.55 1ze7A2 TYR 10 HB2 0.00 0.03 -0.35 -0.04 3.06 2.70 1ze7A2 TYR 10 HB3 -0.02 -0.02 -0.02 -0.04 2.98 2.87 1ze7A2 TYR 10 HD2 0.00 -0.02 -0.16 -0.04 7.15 6.93 1ze7A2 TYR 10 HE2 0.05 0.07 -0.03 -0.04 6.85 6.89 1ze7A2 GLU 11 H -0.58 0.25 0.22 -0.55 8.60 7.94 1ze7A2 GLU 11 HA -0.11 0.26 0.97 -0.75 4.29 4.65 1ze7A2 GLU 11 HB2 -0.21 0.04 0.01 -0.04 2.09 1.88 1ze7A2 GLU 11 HB3 -0.85 -0.16 0.05 -0.04 1.99 0.99 1ze7A2 GLU 11 HG2 -0.13 0.14 0.00 -0.04 2.34 2.32 1ze7A2 GLU 11 HG3 -0.13 0.04 -0.01 -0.04 2.34 2.21 1ze7A2 VAL 12 H -0.26 0.21 0.16 -0.55 8.24 7.80 1ze7A2 VAL 12 HA 0.07 0.15 0.36 -0.75 4.13 3.96 1ze7A2 VAL 12 HB 0.01 0.06 0.13 -0.04 2.12 2.28 1ze7A2 VAL 12 HG13 -0.02 0.00 0.06 -0.04 0.97 0.96 1ze7A2 VAL 12 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.83 1ze7A2 HIS 13 H -0.40 -0.11 -0.77 -0.55 8.41 6.58 1ze7A2 HIS 13 HA 0.01 0.10 0.38 -0.75 4.63 4.37 1ze7A2 HIS 13 HB2 -0.05 -0.00 -0.02 -0.04 3.26 3.15 1ze7A2 HIS 13 HB3 -0.02 0.04 0.03 -0.04 3.20 3.21 1ze7A2 HIS 13 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.88 1ze7A2 HIS 13 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.72 1ze7A2 HIS 14 H -0.03 0.29 -0.14 -0.55 8.41 7.98 1ze7A2 HIS 14 HA -0.00 0.13 0.82 -0.75 4.63 4.83 1ze7A2 HIS 14 HB2 -0.18 -0.05 0.02 -0.04 3.26 3.01 1ze7A2 HIS 14 HB3 -0.50 0.00 0.09 -0.04 3.20 2.74 1ze7A2 HIS 14 HD2 0.04 -0.04 -0.04 -0.04 6.97 6.89 1ze7A2 HIS 14 HE1 0.03 -0.02 0.04 -0.04 7.75 7.75 1ze7A2 GLN 15 H -0.03 0.12 0.14 -0.55 8.47 8.15 1ze7A2 GLN 15 HA -0.01 0.12 0.41 -0.75 4.36 4.13 1ze7A2 GLN 15 HB2 -0.07 -0.02 0.11 -0.04 2.15 2.13 1ze7A2 GLN 15 HB3 -0.03 0.00 0.02 -0.04 2.02 1.97 1ze7A2 GLN 15 HG2 0.05 0.01 0.10 -0.04 2.40 2.52 1ze7A2 GLN 15 HG3 0.02 0.00 0.04 -0.04 2.39 2.40 1ze7A2 GLN 15 HE21 0.07 0.10 -0.14 -0.04 6.97 6.96 1ze7A2 GLN 15 HE22 0.05 0.10 -0.13 -0.04 7.69 7.67 1ze7A2 LYS 16 H -0.01 0.18 0.11 -0.55 8.42 8.14 1ze7A2 LYS 16 HA -0.07 0.19 0.35 -0.75 4.32 4.04 1ze7A2 LYS 16 HB2 -0.07 0.08 0.11 -0.04 1.87 1.96 1ze7A2 LYS 16 HB3 -0.06 -0.10 0.14 -0.04 1.79 1.72 1ze7A2 LYS 16 HG2 -0.16 -0.08 0.04 -0.04 1.46 1.22 1ze7A2 LYS 16 HG3 -0.13 0.05 0.05 -0.04 1.46 1.39 1ze7A2 LYS 16 HD2 -0.38 0.07 -0.04 -0.04 1.69 1.30 1ze7A2 LYS 16 HD3 -0.69 0.03 -0.04 -0.04 1.68 0.94 1ze7A2 LYS 16 HE2 -0.26 0.01 -0.02 -0.04 2.99 2.68 1ze7A2 LYS 16 HE3 -0.67 0.02 -0.04 -0.04 2.99 2.25