============================================================================= 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 2.247 -12.638 0.128 -99.200 -91.000 HIS 6 0.900 -1.285 -6.127 4.248 -99.200 -91.000 TYR 10 0.840 1.057 3.045 1.206 -99.200 -91.000 HIS 13 0.900 2.083 9.132 6.753 -99.200 -91.000 HIS 14 0.900 6.416 6.445 -1.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A4 ASP 1 H 0.04 0.00 0.15 -0.55 8.40 8.04 1ze7A4 ASP 1 HA -0.32 0.19 0.14 -0.75 4.63 3.89 1ze7A4 ASP 1 HB2 0.14 0.01 0.02 -0.04 2.71 2.84 1ze7A4 ASP 1 HB3 0.06 -0.08 0.02 -0.04 2.70 2.65 1ze7A4 ALA 2 H 0.00 0.03 0.08 -0.55 8.40 7.97 1ze7A4 ALA 2 HA -0.02 0.21 0.58 -0.75 4.34 4.36 1ze7A4 ALA 2 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1ze7A4 GLU 3 H -0.07 -0.05 0.01 -0.55 8.60 7.94 1ze7A4 GLU 3 HA -0.24 0.19 0.59 -0.75 4.29 4.07 1ze7A4 GLU 3 HB2 -0.68 0.05 -0.06 -0.04 2.09 1.35 1ze7A4 GLU 3 HB3 -0.35 0.05 0.09 -0.04 1.99 1.74 1ze7A4 GLU 3 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 1ze7A4 GLU 3 HG3 -0.08 -0.05 0.03 -0.04 2.34 2.20 1ze7A4 PHE 4 H -0.04 -0.08 -0.60 -0.55 8.34 7.06 1ze7A4 PHE 4 HA -0.07 0.21 0.77 -0.75 4.62 4.77 1ze7A4 PHE 4 HB2 -0.15 -0.05 0.06 -0.04 3.15 2.97 1ze7A4 PHE 4 HB3 -0.11 0.05 0.00 -0.04 3.06 2.97 1ze7A4 PHE 4 HD2 -0.04 -0.02 -0.06 -0.04 7.28 7.12 1ze7A4 PHE 4 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1ze7A4 PHE 4 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 1ze7A4 ARG 5 H -0.03 0.14 -0.10 -0.55 8.46 7.91 1ze7A4 ARG 5 HA -0.06 0.25 0.44 -0.75 4.34 4.21 1ze7A4 ARG 5 HB2 0.03 -0.04 0.07 -0.04 1.90 1.91 1ze7A4 ARG 5 HB3 0.08 -0.01 -0.01 -0.04 1.80 1.82 1ze7A4 ARG 5 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.68 1ze7A4 ARG 5 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1ze7A4 ARG 5 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 1ze7A4 ARG 5 HD3 0.12 -0.04 0.03 -0.04 3.22 3.29 1ze7A4 HIS 6 H 0.24 0.30 0.24 -0.55 8.41 8.64 1ze7A4 HIS 6 HA 0.01 0.18 0.67 -0.75 4.63 4.74 1ze7A4 HIS 6 HB2 0.02 -0.16 0.12 -0.04 3.26 3.21 1ze7A4 HIS 6 HB3 0.04 0.19 -0.11 -0.04 3.20 3.28 1ze7A4 HIS 6 HD2 0.07 -0.08 0.05 -0.04 6.97 6.97 1ze7A4 HIS 6 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.73 1ze7A4 ASP 7 H 0.06 0.22 0.14 -0.55 8.40 8.27 1ze7A4 ASP 7 HA 0.06 0.12 0.40 -0.75 4.63 4.46 1ze7A4 ASP 7 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.74 1ze7A4 ASP 7 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 1ze7A4 SER 8 H -0.18 0.02 -0.33 -0.55 8.46 7.43 1ze7A4 SER 8 HA -0.12 0.11 0.43 -0.75 4.49 4.16 1ze7A4 SER 8 HB2 -0.35 -0.02 0.07 -0.04 3.95 3.61 1ze7A4 SER 8 HB3 -1.33 0.01 -0.02 -0.04 3.93 2.54 1ze7A4 GLY 9 H 0.13 0.31 -0.73 -0.55 8.43 7.59 1ze7A4 GLY 9 HA2 0.06 0.16 0.66 -0.51 4.01 4.39 1ze7A4 GLY 9 HA3 0.19 -0.05 0.33 -0.51 4.01 3.97 1ze7A4 TYR 10 H 0.12 0.45 -0.01 -0.55 8.29 8.29 1ze7A4 TYR 10 HA 0.01 0.13 0.81 -0.75 4.56 4.75 1ze7A4 TYR 10 HB2 0.05 0.12 -0.20 -0.04 3.06 2.98 1ze7A4 TYR 10 HB3 0.00 -0.01 0.01 -0.04 2.98 2.94 1ze7A4 TYR 10 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 1ze7A4 TYR 10 HE2 0.05 0.07 -0.01 -0.04 6.85 6.92 1ze7A4 GLU 11 H -0.67 0.21 0.23 -0.55 8.60 7.82 1ze7A4 GLU 11 HA -0.12 0.25 0.89 -0.75 4.29 4.56 1ze7A4 GLU 11 HB2 -0.37 -0.00 -0.08 -0.04 2.09 1.59 1ze7A4 GLU 11 HB3 -1.37 -0.02 -0.08 -0.04 1.99 0.48 1ze7A4 GLU 11 HG2 -0.13 0.17 0.04 -0.04 2.34 2.38 1ze7A4 GLU 11 HG3 -0.13 0.01 -0.05 -0.04 2.34 2.13 1ze7A4 VAL 12 H -0.21 0.20 0.08 -0.55 8.24 7.76 1ze7A4 VAL 12 HA 0.07 0.16 0.50 -0.75 4.13 4.10 1ze7A4 VAL 12 HB 0.04 0.01 0.21 -0.04 2.12 2.34 1ze7A4 VAL 12 HG13 0.05 0.01 0.04 -0.04 0.97 1.04 1ze7A4 VAL 12 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1ze7A4 HIS 13 H -0.12 0.44 -0.29 -0.55 8.41 7.91 1ze7A4 HIS 13 HA 0.02 0.22 0.95 -0.75 4.63 5.06 1ze7A4 HIS 13 HB2 -0.05 -0.02 0.02 -0.04 3.26 3.18 1ze7A4 HIS 13 HB3 -0.00 0.02 0.01 -0.04 3.20 3.18 1ze7A4 HIS 13 HD2 0.00 0.28 -0.46 -0.04 6.97 6.75 1ze7A4 HIS 13 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.65 1ze7A4 HIS 14 H 0.04 0.09 0.20 -0.55 8.41 8.20 1ze7A4 HIS 14 HA 0.05 0.19 0.84 -0.75 4.63 4.96 1ze7A4 HIS 14 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.22 1ze7A4 HIS 14 HB3 -0.08 -0.00 0.06 -0.04 3.20 3.14 1ze7A4 HIS 14 HD2 0.15 -0.03 -0.08 -0.04 6.97 6.97 1ze7A4 HIS 14 HE1 0.03 -0.02 0.05 -0.04 7.75 7.77 1ze7A4 GLN 15 H -0.69 0.15 0.16 -0.55 8.47 7.54 1ze7A4 GLN 15 HA -0.04 0.14 0.72 -0.75 4.36 4.43 1ze7A4 GLN 15 HB2 -0.19 0.02 0.13 -0.04 2.15 2.06 1ze7A4 GLN 15 HB3 -0.14 -0.01 -0.05 -0.04 2.02 1.78 1ze7A4 GLN 15 HG2 -0.03 0.05 -0.07 -0.04 2.40 2.31 1ze7A4 GLN 15 HG3 -0.04 0.02 -0.01 -0.04 2.39 2.32 1ze7A4 GLN 15 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.93 1ze7A4 GLN 15 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1ze7A4 LYS 16 H -0.03 0.16 0.05 -0.55 8.42 8.04 1ze7A4 LYS 16 HA 0.01 0.15 0.27 -0.75 4.32 3.99 1ze7A4 LYS 16 HB2 -0.07 0.00 0.08 -0.04 1.87 1.84 1ze7A4 LYS 16 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 1ze7A4 LYS 16 HG2 -0.39 0.03 -0.07 -0.04 1.46 0.99 1ze7A4 LYS 16 HG3 -0.18 0.03 -0.01 -0.04 1.46 1.26 1ze7A4 LYS 16 HD2 -0.15 0.00 -0.01 -0.04 1.69 1.49 1ze7A4 LYS 16 HD3 -0.20 0.00 -0.02 -0.04 1.68 1.42 1ze7A4 LYS 16 HE2 -0.79 -0.01 -0.08 -0.04 2.99 2.07 1ze7A4 LYS 16 HE3 -0.42 0.03 -0.05 -0.04 2.99 2.50