============================================================================= 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 -5.014 -11.799 -0.126 -99.200 -91.000 HIS 6 0.900 2.148 -6.441 0.817 -99.200 -91.000 TYR 10 0.840 1.716 3.190 1.361 -99.200 -91.000 HIS 13 0.900 2.191 9.540 6.894 -99.200 -91.000 HIS 14 0.900 6.327 6.941 -1.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A13 ASP 1 H 0.01 0.00 0.14 -0.55 8.40 8.00 1ze7A13 ASP 1 HA 0.00 -0.07 0.17 -0.75 4.63 3.97 1ze7A13 ASP 1 HB2 0.00 -0.02 0.04 -0.04 2.71 2.70 1ze7A13 ASP 1 HB3 0.01 0.03 -0.08 -0.04 2.70 2.62 1ze7A13 ALA 2 H 0.01 0.10 0.11 -0.55 8.40 8.07 1ze7A13 ALA 2 HA 0.02 0.14 0.56 -0.75 4.34 4.31 1ze7A13 ALA 2 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1ze7A13 GLU 3 H 0.05 0.18 0.11 -0.55 8.60 8.39 1ze7A13 GLU 3 HA 0.03 0.18 0.60 -0.75 4.29 4.35 1ze7A13 GLU 3 HB2 0.04 0.01 0.18 -0.04 2.09 2.29 1ze7A13 GLU 3 HB3 0.03 0.00 0.23 -0.04 1.99 2.22 1ze7A13 GLU 3 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 1ze7A13 GLU 3 HG3 0.02 0.01 0.03 -0.04 2.34 2.37 1ze7A13 PHE 4 H 0.17 0.28 -0.84 -0.55 8.34 7.39 1ze7A13 PHE 4 HA -0.04 0.16 0.52 -0.75 4.62 4.50 1ze7A13 PHE 4 HB2 -0.03 -0.06 0.01 -0.04 3.15 3.02 1ze7A13 PHE 4 HB3 -0.04 0.03 0.10 -0.04 3.06 3.11 1ze7A13 PHE 4 HD2 -0.04 0.00 0.03 -0.04 7.28 7.24 1ze7A13 PHE 4 HE2 -0.03 0.01 0.00 -0.04 7.38 7.32 1ze7A13 PHE 4 HZ -0.02 0.01 -0.00 -0.04 7.32 7.26 1ze7A13 ARG 5 H -0.06 0.52 -0.51 -0.55 8.46 7.86 1ze7A13 ARG 5 HA -0.36 0.24 0.81 -0.75 4.34 4.28 1ze7A13 ARG 5 HB2 -0.06 0.00 -0.09 -0.04 1.90 1.71 1ze7A13 ARG 5 HB3 -0.12 -0.09 0.09 -0.04 1.80 1.65 1ze7A13 ARG 5 HG2 -0.11 0.12 -0.04 -0.04 1.67 1.61 1ze7A13 ARG 5 HG3 -0.02 -0.05 -0.57 -0.04 1.67 0.98 1ze7A13 ARG 5 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.08 1ze7A13 ARG 5 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1ze7A13 HIS 6 H -0.27 0.22 0.14 -0.55 8.41 7.96 1ze7A13 HIS 6 HA -0.04 0.16 0.48 -0.75 4.63 4.47 1ze7A13 HIS 6 HB2 -0.06 0.02 0.05 -0.04 3.26 3.23 1ze7A13 HIS 6 HB3 -0.01 0.07 0.09 -0.04 3.20 3.31 1ze7A13 HIS 6 HD2 -0.06 0.01 0.03 -0.04 6.97 6.91 1ze7A13 HIS 6 HE1 -0.08 0.02 -0.03 -0.04 7.75 7.62 1ze7A13 ASP 7 H -0.03 0.01 -0.44 -0.55 8.40 7.39 1ze7A13 ASP 7 HA 0.03 0.13 0.30 -0.75 4.63 4.34 1ze7A13 ASP 7 HB2 -0.02 -0.03 -0.07 -0.04 2.71 2.54 1ze7A13 ASP 7 HB3 -0.00 0.08 0.00 -0.04 2.70 2.74 1ze7A13 SER 8 H 0.02 0.32 -0.54 -0.55 8.46 7.71 1ze7A13 SER 8 HA 0.03 0.04 0.39 -0.75 4.49 4.20 1ze7A13 SER 8 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 1ze7A13 SER 8 HB3 0.02 0.03 0.19 -0.04 3.93 4.13 1ze7A13 GLY 9 H 0.09 0.41 -0.59 -0.55 8.43 7.79 1ze7A13 GLY 9 HA2 0.04 0.15 0.75 -0.51 4.01 4.44 1ze7A13 GLY 9 HA3 0.05 -0.05 0.33 -0.51 4.01 3.83 1ze7A13 TYR 10 H 0.12 0.44 -0.17 -0.55 8.29 8.13 1ze7A13 TYR 10 HA -0.03 0.07 0.88 -0.75 4.56 4.73 1ze7A13 TYR 10 HB2 0.01 0.10 -0.22 -0.04 3.06 2.91 1ze7A13 TYR 10 HB3 -0.00 0.01 0.11 -0.04 2.98 3.06 1ze7A13 TYR 10 HD2 -0.00 -0.04 -0.22 -0.04 7.15 6.84 1ze7A13 TYR 10 HE2 0.04 0.10 -0.09 -0.04 6.85 6.85 1ze7A13 GLU 11 H -0.51 0.11 0.15 -0.55 8.60 7.81 1ze7A13 GLU 11 HA -0.18 0.21 0.75 -0.75 4.29 4.31 1ze7A13 GLU 11 HB2 -0.56 0.03 0.14 -0.04 2.09 1.65 1ze7A13 GLU 11 HB3 -1.25 -0.10 0.02 -0.04 1.99 0.62 1ze7A13 GLU 11 HG2 -0.21 0.06 -0.03 -0.04 2.34 2.11 1ze7A13 GLU 11 HG3 -0.38 0.02 0.01 -0.04 2.34 1.95 1ze7A13 VAL 12 H -0.07 0.16 0.12 -0.55 8.24 7.91 1ze7A13 VAL 12 HA 0.14 0.26 0.39 -0.75 4.13 4.16 1ze7A13 VAL 12 HB 0.07 0.01 0.11 -0.04 2.12 2.27 1ze7A13 VAL 12 HG13 0.10 -0.02 0.00 -0.04 0.97 1.01 1ze7A13 VAL 12 HG23 0.08 0.02 0.07 -0.04 0.95 1.08 1ze7A13 HIS 13 H -0.16 0.01 -1.06 -0.55 8.41 6.66 1ze7A13 HIS 13 HA 0.00 0.10 0.53 -0.75 4.63 4.51 1ze7A13 HIS 13 HB2 -0.08 -0.02 0.03 -0.04 3.26 3.16 1ze7A13 HIS 13 HB3 -0.02 0.01 -0.00 -0.04 3.20 3.15 1ze7A13 HIS 13 HD2 -0.02 -0.01 -0.26 -0.04 6.97 6.63 1ze7A13 HIS 13 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 1ze7A13 HIS 14 H 0.03 0.17 -0.01 -0.55 8.41 8.05 1ze7A13 HIS 14 HA 0.07 0.18 0.78 -0.75 4.63 4.90 1ze7A13 HIS 14 HB2 0.02 0.00 -0.01 -0.04 3.26 3.23 1ze7A13 HIS 14 HB3 0.03 0.07 -0.01 -0.04 3.20 3.25 1ze7A13 HIS 14 HD2 0.19 0.18 -0.06 -0.04 6.97 7.23 1ze7A13 HIS 14 HE1 0.04 0.06 0.05 -0.04 7.75 7.85 1ze7A13 GLN 15 H -0.53 0.07 0.09 -0.55 8.47 7.55 1ze7A13 GLN 15 HA -0.06 0.15 0.34 -0.75 4.36 4.03 1ze7A13 GLN 15 HB2 -0.37 -0.14 0.16 -0.04 2.15 1.76 1ze7A13 GLN 15 HB3 -0.13 0.03 -0.00 -0.04 2.02 1.88 1ze7A13 GLN 15 HG2 -0.03 0.06 0.02 -0.04 2.40 2.41 1ze7A13 GLN 15 HG3 -0.03 -0.00 0.08 -0.04 2.39 2.39 1ze7A13 GLN 15 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 1ze7A13 GLN 15 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1ze7A13 LYS 16 H -0.66 -0.00 -0.07 -0.55 8.42 7.14 1ze7A13 LYS 16 HA -0.24 0.21 0.23 -0.75 4.32 3.77 1ze7A13 LYS 16 HB2 -0.14 0.16 -0.30 -0.04 1.87 1.56 1ze7A13 LYS 16 HB3 -0.10 -0.03 -0.06 -0.04 1.79 1.56 1ze7A13 LYS 16 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.29 1ze7A13 LYS 16 HG3 -0.15 -0.03 0.02 -0.04 1.46 1.26 1ze7A13 LYS 16 HD2 -0.42 0.08 0.05 -0.04 1.69 1.36 1ze7A13 LYS 16 HD3 -0.17 0.03 0.01 -0.04 1.68 1.51 1ze7A13 LYS 16 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.80 1ze7A13 LYS 16 HE3 -0.24 -0.04 -0.02 -0.04 2.99 2.65