============================================================================= 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 6.928 -2.314 -3.766 -99.200 -91.000 HIS 6 0.900 -2.590 -5.693 0.136 -99.200 -91.000 TYR 10 0.840 2.373 2.720 1.617 -99.200 -91.000 HIS 13 0.900 1.699 9.760 6.666 -99.200 -91.000 HIS 14 0.900 6.605 7.012 -1.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A9 ASP 1 H -0.26 0.00 0.18 -0.55 8.40 7.77 1ze7A9 ASP 1 HA -0.10 -0.08 0.20 -0.75 4.63 3.90 1ze7A9 ASP 1 HB2 -0.27 -0.03 0.12 -0.04 2.71 2.49 1ze7A9 ASP 1 HB3 0.10 0.19 -0.02 -0.04 2.70 2.92 1ze7A9 ALA 2 H -0.04 0.08 0.13 -0.55 8.40 8.03 1ze7A9 ALA 2 HA -0.07 0.23 0.78 -0.75 4.34 4.52 1ze7A9 ALA 2 HB3 -0.06 0.00 0.06 -0.04 1.41 1.38 1ze7A9 GLU 3 H -0.01 -0.03 -0.00 -0.55 8.60 8.01 1ze7A9 GLU 3 HA -0.05 0.15 0.75 -0.75 4.29 4.38 1ze7A9 GLU 3 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1ze7A9 GLU 3 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 1ze7A9 GLU 3 HG2 0.06 0.14 -0.23 -0.04 2.34 2.27 1ze7A9 GLU 3 HG3 0.07 -0.02 0.04 -0.04 2.34 2.39 1ze7A9 PHE 4 H 0.15 0.13 0.12 -0.55 8.34 8.18 1ze7A9 PHE 4 HA -0.06 0.09 0.42 -0.75 4.62 4.32 1ze7A9 PHE 4 HB2 -0.04 -0.03 0.19 -0.04 3.15 3.23 1ze7A9 PHE 4 HB3 -0.08 0.01 0.00 -0.04 3.06 2.94 1ze7A9 PHE 4 HD2 -0.04 -0.02 0.05 -0.04 7.28 7.23 1ze7A9 PHE 4 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1ze7A9 PHE 4 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 1ze7A9 ARG 5 H -0.08 0.30 0.24 -0.55 8.46 8.37 1ze7A9 ARG 5 HA -0.14 0.12 0.76 -0.75 4.34 4.33 1ze7A9 ARG 5 HB2 0.15 0.12 -0.07 -0.04 1.90 2.06 1ze7A9 ARG 5 HB3 0.04 -0.07 0.02 -0.04 1.80 1.76 1ze7A9 ARG 5 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 1ze7A9 ARG 5 HG3 0.06 -0.06 -0.66 -0.04 1.67 0.97 1ze7A9 ARG 5 HD2 0.06 0.20 0.03 -0.04 3.22 3.47 1ze7A9 ARG 5 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.14 1ze7A9 HIS 6 H -0.16 0.11 0.09 -0.55 8.41 7.91 1ze7A9 HIS 6 HA -0.03 0.17 0.57 -0.75 4.63 4.59 1ze7A9 HIS 6 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1ze7A9 HIS 6 HB3 0.00 -0.04 0.15 -0.04 3.20 3.27 1ze7A9 HIS 6 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 1ze7A9 HIS 6 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 1ze7A9 ASP 7 H 0.10 0.18 0.16 -0.55 8.40 8.30 1ze7A9 ASP 7 HA 0.14 0.27 0.39 -0.75 4.63 4.68 1ze7A9 ASP 7 HB2 0.05 -0.04 0.05 -0.04 2.71 2.73 1ze7A9 ASP 7 HB3 0.06 0.05 0.11 -0.04 2.70 2.88 1ze7A9 SER 8 H 0.11 -0.03 -0.48 -0.55 8.46 7.52 1ze7A9 SER 8 HA 0.04 0.11 0.41 -0.75 4.49 4.30 1ze7A9 SER 8 HB2 0.09 0.00 -0.07 -0.04 3.95 3.93 1ze7A9 SER 8 HB3 0.04 0.04 0.07 -0.04 3.93 4.05 1ze7A9 GLY 9 H 0.12 0.52 -0.60 -0.55 8.43 7.93 1ze7A9 GLY 9 HA2 0.05 0.13 0.57 -0.51 4.01 4.24 1ze7A9 GLY 9 HA3 0.07 -0.05 0.28 -0.51 4.01 3.79 1ze7A9 TYR 10 H 0.11 0.35 -0.18 -0.55 8.29 8.02 1ze7A9 TYR 10 HA -0.03 0.02 0.61 -0.75 4.56 4.40 1ze7A9 TYR 10 HB2 -0.01 0.07 -0.44 -0.04 3.06 2.65 1ze7A9 TYR 10 HB3 0.00 -0.11 -0.21 -0.04 2.98 2.62 1ze7A9 TYR 10 HD2 -0.03 -0.04 -0.21 -0.04 7.15 6.83 1ze7A9 TYR 10 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.84 1ze7A9 GLU 11 H -0.39 0.12 0.13 -0.55 8.60 7.91 1ze7A9 GLU 11 HA -0.19 0.16 0.53 -0.75 4.29 4.03 1ze7A9 GLU 11 HB2 -0.58 0.00 0.12 -0.04 2.09 1.60 1ze7A9 GLU 11 HB3 -1.11 -0.02 0.09 -0.04 1.99 0.91 1ze7A9 GLU 11 HG2 -0.19 0.06 -0.02 -0.04 2.34 2.14 1ze7A9 GLU 11 HG3 -0.20 0.01 0.03 -0.04 2.34 2.14 1ze7A9 VAL 12 H -0.18 0.16 0.13 -0.55 8.24 7.80 1ze7A9 VAL 12 HA 0.10 0.21 0.31 -0.75 4.13 4.00 1ze7A9 VAL 12 HB 0.02 0.02 0.11 -0.04 2.12 2.22 1ze7A9 VAL 12 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1ze7A9 VAL 12 HG23 0.05 0.01 0.05 -0.04 0.95 1.01 1ze7A9 HIS 13 H -0.26 -0.01 -1.00 -0.55 8.41 6.60 1ze7A9 HIS 13 HA 0.01 0.08 0.43 -0.75 4.63 4.40 1ze7A9 HIS 13 HB2 -0.06 0.01 0.03 -0.04 3.26 3.20 1ze7A9 HIS 13 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.16 1ze7A9 HIS 13 HD2 -0.07 0.03 0.00 -0.04 6.97 6.89 1ze7A9 HIS 13 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1ze7A9 HIS 14 H 0.08 0.19 -0.09 -0.55 8.41 8.05 1ze7A9 HIS 14 HA 0.06 0.12 0.87 -0.75 4.63 4.92 1ze7A9 HIS 14 HB2 0.00 -0.06 -0.00 -0.04 3.26 3.16 1ze7A9 HIS 14 HB3 0.01 -0.03 0.12 -0.04 3.20 3.26 1ze7A9 HIS 14 HD2 0.10 0.16 0.00 -0.04 6.97 7.18 1ze7A9 HIS 14 HE1 0.02 -0.06 -0.00 -0.04 7.75 7.67 1ze7A9 GLN 15 H 0.00 0.11 0.09 -0.55 8.47 8.12 1ze7A9 GLN 15 HA -0.01 0.05 0.24 -0.75 4.36 3.89 1ze7A9 GLN 15 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 1ze7A9 GLN 15 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 1ze7A9 GLN 15 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1ze7A9 GLN 15 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1ze7A9 GLN 15 HE21 0.06 0.06 -0.11 -0.04 6.97 6.93 1ze7A9 GLN 15 HE22 0.08 0.27 0.04 -0.04 7.69 8.05 1ze7A9 LYS 16 H -0.05 0.21 0.07 -0.55 8.42 8.10 1ze7A9 LYS 16 HA -0.13 0.21 0.58 -0.75 4.32 4.24 1ze7A9 LYS 16 HB2 -0.17 -0.03 0.03 -0.04 1.87 1.66 1ze7A9 LYS 16 HB3 -0.21 0.17 -0.19 -0.04 1.79 1.52 1ze7A9 LYS 16 HG2 -0.04 0.07 -0.03 -0.04 1.46 1.41 1ze7A9 LYS 16 HG3 -0.10 -0.06 0.04 -0.04 1.46 1.30 1ze7A9 LYS 16 HD2 -0.31 -0.04 -0.01 -0.04 1.69 1.29 1ze7A9 LYS 16 HD3 -1.10 0.07 -0.05 -0.04 1.68 0.55 1ze7A9 LYS 16 HE2 -0.28 0.01 -0.10 -0.04 2.99 2.58 1ze7A9 LYS 16 HE3 -0.00 0.05 -0.10 -0.04 2.99 2.90