============================================================================= 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 -11.900 5.833 2.385 -99.200 -91.000 HIS 6 0.900 -4.741 -3.148 -2.682 -99.200 -91.000 TYR 10 0.840 1.732 2.890 1.445 -99.200 -91.000 HIS 13 0.900 1.897 10.545 6.444 -99.200 -91.000 HIS 14 0.900 6.629 6.787 -1.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A3 ASP 1 H -0.02 0.00 -0.03 -0.55 8.40 7.80 1ze7A3 ASP 1 HA -0.01 -0.07 0.09 -0.75 4.63 3.88 1ze7A3 ASP 1 HB2 0.03 0.04 -0.07 -0.04 2.71 2.67 1ze7A3 ASP 1 HB3 0.03 0.16 -0.09 -0.04 2.70 2.75 1ze7A3 ALA 2 H -0.01 0.06 0.07 -0.55 8.40 7.98 1ze7A3 ALA 2 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1ze7A3 ALA 2 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1ze7A3 GLU 3 H -0.08 0.14 0.20 -0.55 8.60 8.31 1ze7A3 GLU 3 HA -0.18 0.13 0.44 -0.75 4.29 3.91 1ze7A3 GLU 3 HB2 -0.45 -0.03 0.11 -0.04 2.09 1.69 1ze7A3 GLU 3 HB3 -0.62 0.01 0.12 -0.04 1.99 1.47 1ze7A3 GLU 3 HG2 -0.12 0.05 0.07 -0.04 2.34 2.30 1ze7A3 GLU 3 HG3 -0.15 -0.00 0.07 -0.04 2.34 2.22 1ze7A3 PHE 4 H 0.03 0.02 -0.40 -0.55 8.34 7.44 1ze7A3 PHE 4 HA 0.01 0.22 0.92 -0.75 4.62 5.02 1ze7A3 PHE 4 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 1ze7A3 PHE 4 HB3 0.01 0.05 -0.04 -0.04 3.06 3.04 1ze7A3 PHE 4 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.24 1ze7A3 PHE 4 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1ze7A3 PHE 4 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1ze7A3 ARG 5 H 0.12 0.33 0.14 -0.55 8.46 8.50 1ze7A3 ARG 5 HA 0.01 0.18 0.79 -0.75 4.34 4.56 1ze7A3 ARG 5 HB2 -0.04 0.12 -0.05 -0.04 1.90 1.90 1ze7A3 ARG 5 HB3 -0.24 -0.21 0.12 -0.04 1.80 1.43 1ze7A3 ARG 5 HG2 -0.06 0.04 -0.01 -0.04 1.67 1.60 1ze7A3 ARG 5 HG3 -0.01 0.08 -0.63 -0.04 1.67 1.08 1ze7A3 ARG 5 HD2 0.00 0.10 -0.14 -0.04 3.22 3.14 1ze7A3 ARG 5 HD3 -0.23 -0.05 -0.05 -0.04 3.22 2.86 1ze7A3 HIS 6 H -0.35 0.15 0.14 -0.55 8.41 7.81 1ze7A3 HIS 6 HA 0.03 0.21 0.68 -0.75 4.63 4.79 1ze7A3 HIS 6 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 1ze7A3 HIS 6 HB3 0.01 0.02 0.06 -0.04 3.20 3.24 1ze7A3 HIS 6 HD2 -0.01 -0.00 -0.25 -0.04 6.97 6.66 1ze7A3 HIS 6 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1ze7A3 ASP 7 H -0.28 -0.01 -0.19 -0.55 8.40 7.37 1ze7A3 ASP 7 HA 0.01 0.10 0.40 -0.75 4.63 4.39 1ze7A3 ASP 7 HB2 -0.07 0.01 0.10 -0.04 2.71 2.72 1ze7A3 ASP 7 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.60 1ze7A3 SER 8 H 0.06 0.26 0.17 -0.55 8.46 8.41 1ze7A3 SER 8 HA 0.05 0.13 0.51 -0.75 4.49 4.43 1ze7A3 SER 8 HB2 0.05 0.06 0.10 -0.04 3.95 4.12 1ze7A3 SER 8 HB3 0.05 -0.01 0.21 -0.04 3.93 4.14 1ze7A3 GLY 9 H 0.09 0.40 -0.34 -0.55 8.43 8.03 1ze7A3 GLY 9 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 1ze7A3 GLY 9 HA3 0.06 0.11 0.50 -0.51 4.01 4.17 1ze7A3 TYR 10 H 0.12 0.29 0.13 -0.55 8.29 8.28 1ze7A3 TYR 10 HA 0.00 0.12 0.75 -0.75 4.56 4.68 1ze7A3 TYR 10 HB2 -0.01 -0.01 -0.31 -0.04 3.06 2.69 1ze7A3 TYR 10 HB3 -0.02 0.01 0.02 -0.04 2.98 2.96 1ze7A3 TYR 10 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.92 1ze7A3 TYR 10 HE2 0.05 0.05 -0.00 -0.04 6.85 6.90 1ze7A3 GLU 11 H -0.43 0.15 0.15 -0.55 8.60 7.92 1ze7A3 GLU 11 HA 0.01 0.22 0.80 -0.75 4.29 4.57 1ze7A3 GLU 11 HB2 -0.20 0.00 0.08 -0.04 2.09 1.93 1ze7A3 GLU 11 HB3 -0.10 -0.01 -0.09 -0.04 1.99 1.75 1ze7A3 GLU 11 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.23 1ze7A3 GLU 11 HG3 -0.13 0.03 -0.03 -0.04 2.34 2.17 1ze7A3 VAL 12 H 0.11 0.19 0.07 -0.55 8.24 8.06 1ze7A3 VAL 12 HA 0.13 0.14 0.39 -0.75 4.13 4.03 1ze7A3 VAL 12 HB -0.03 -0.01 0.16 -0.04 2.12 2.20 1ze7A3 VAL 12 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1ze7A3 VAL 12 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 1ze7A3 HIS 13 H 0.11 0.40 -0.06 -0.55 8.41 8.31 1ze7A3 HIS 13 HA -0.01 0.23 0.90 -0.75 4.63 4.99 1ze7A3 HIS 13 HB2 -0.07 -0.02 -0.01 -0.04 3.26 3.12 1ze7A3 HIS 13 HB3 -0.02 0.01 -0.02 -0.04 3.20 3.13 1ze7A3 HIS 13 HD2 -0.06 -0.23 -0.58 -0.04 6.97 6.06 1ze7A3 HIS 13 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.65 1ze7A3 HIS 14 H 0.11 0.12 0.18 -0.55 8.41 8.27 1ze7A3 HIS 14 HA 0.05 0.16 0.90 -0.75 4.63 5.00 1ze7A3 HIS 14 HB2 0.00 -0.02 0.04 -0.04 3.26 3.24 1ze7A3 HIS 14 HB3 0.03 -0.01 0.11 -0.04 3.20 3.29 1ze7A3 HIS 14 HD2 0.18 -0.06 -0.07 -0.04 6.97 6.98 1ze7A3 HIS 14 HE1 0.03 -0.03 0.03 -0.04 7.75 7.74 1ze7A3 GLN 15 H -0.22 0.14 0.14 -0.55 8.47 7.98 1ze7A3 GLN 15 HA -0.05 0.05 0.43 -0.75 4.36 4.04 1ze7A3 GLN 15 HB2 -0.07 0.06 0.09 -0.04 2.15 2.18 1ze7A3 GLN 15 HB3 -0.16 0.02 0.07 -0.04 2.02 1.91 1ze7A3 GLN 15 HG2 -0.08 -0.01 -0.11 -0.04 2.40 2.16 1ze7A3 GLN 15 HG3 -0.05 -0.07 0.07 -0.04 2.39 2.30 1ze7A3 GLN 15 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.93 1ze7A3 GLN 15 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1ze7A3 LYS 16 H -0.07 0.06 0.09 -0.55 8.42 7.94 1ze7A3 LYS 16 HA -0.10 0.26 0.68 -0.75 4.32 4.40 1ze7A3 LYS 16 HB2 -0.15 0.11 -0.20 -0.04 1.87 1.59 1ze7A3 LYS 16 HB3 -0.19 -0.03 0.05 -0.04 1.79 1.58 1ze7A3 LYS 16 HG2 -0.10 -0.01 0.05 -0.04 1.46 1.35 1ze7A3 LYS 16 HG3 -0.08 0.05 0.02 -0.04 1.46 1.41 1ze7A3 LYS 16 HD2 -0.29 -0.04 0.00 -0.04 1.69 1.32 1ze7A3 LYS 16 HD3 -0.18 0.00 -0.01 -0.04 1.68 1.46 1ze7A3 LYS 16 HE2 -0.46 0.03 -0.04 -0.04 2.99 2.48 1ze7A3 LYS 16 HE3 -1.14 0.04 -0.05 -0.04 2.99 1.79