============================================================================= 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 8.525 -2.679 -1.175 -99.200 -91.000 HIS 6 0.900 -2.689 -6.479 2.767 -99.200 -91.000 TYR 10 0.840 1.027 2.858 0.921 -99.200 -91.000 HIS 13 0.900 2.284 10.161 6.817 -99.200 -91.000 HIS 14 0.900 5.924 5.710 -1.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A6 ASP 1 H 0.01 0.00 0.11 -0.55 8.40 7.98 1ze7A6 ASP 1 HA 0.05 0.01 0.16 -0.75 4.63 4.09 1ze7A6 ASP 1 HB2 0.07 0.03 0.02 -0.04 2.71 2.79 1ze7A6 ASP 1 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1ze7A6 ALA 2 H 0.03 0.20 0.13 -0.55 8.40 8.22 1ze7A6 ALA 2 HA 0.08 0.07 0.45 -0.75 4.34 4.18 1ze7A6 ALA 2 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 1ze7A6 GLU 3 H 0.05 0.04 -0.26 -0.55 8.60 7.88 1ze7A6 GLU 3 HA 0.12 0.20 0.40 -0.75 4.29 4.25 1ze7A6 GLU 3 HB2 -0.09 -0.02 0.16 -0.04 2.09 2.10 1ze7A6 GLU 3 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1ze7A6 GLU 3 HG2 -0.32 0.05 0.09 -0.04 2.34 2.12 1ze7A6 GLU 3 HG3 -0.78 -0.02 0.24 -0.04 2.34 1.74 1ze7A6 PHE 4 H 0.21 0.38 -0.85 -0.55 8.34 7.52 1ze7A6 PHE 4 HA 0.12 0.18 0.75 -0.75 4.62 4.92 1ze7A6 PHE 4 HB2 0.03 -0.09 -0.15 -0.04 3.15 2.91 1ze7A6 PHE 4 HB3 0.03 0.09 0.07 -0.04 3.06 3.21 1ze7A6 PHE 4 HD2 0.06 0.03 0.05 -0.04 7.28 7.38 1ze7A6 PHE 4 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 1ze7A6 PHE 4 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 1ze7A6 ARG 5 H 0.12 0.32 -0.12 -0.55 8.46 8.23 1ze7A6 ARG 5 HA -0.07 0.20 0.89 -0.75 4.34 4.61 1ze7A6 ARG 5 HB2 0.08 -0.05 0.14 -0.04 1.90 2.03 1ze7A6 ARG 5 HB3 0.06 -0.04 -0.01 -0.04 1.80 1.76 1ze7A6 ARG 5 HG2 0.00 0.09 0.03 -0.04 1.67 1.75 1ze7A6 ARG 5 HG3 0.08 0.13 -0.31 -0.04 1.67 1.52 1ze7A6 ARG 5 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1ze7A6 ARG 5 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1ze7A6 HIS 6 H 0.15 0.60 0.28 -0.55 8.41 8.89 1ze7A6 HIS 6 HA 0.01 0.18 0.67 -0.75 4.63 4.74 1ze7A6 HIS 6 HB2 0.01 0.11 -0.28 -0.04 3.26 3.06 1ze7A6 HIS 6 HB3 0.03 -0.06 -0.02 -0.04 3.20 3.10 1ze7A6 HIS 6 HD2 -0.01 0.10 0.06 -0.04 6.97 7.07 1ze7A6 HIS 6 HE1 -0.00 0.06 0.03 -0.04 7.75 7.79 1ze7A6 ASP 7 H -0.40 0.22 0.14 -0.55 8.40 7.81 1ze7A6 ASP 7 HA 0.07 0.16 0.43 -0.75 4.63 4.54 1ze7A6 ASP 7 HB2 -0.11 -0.01 0.09 -0.04 2.71 2.63 1ze7A6 ASP 7 HB3 -0.04 0.05 0.06 -0.04 2.70 2.73 1ze7A6 SER 8 H 0.65 0.02 -0.29 -0.55 8.46 8.29 1ze7A6 SER 8 HA 0.13 0.12 0.39 -0.75 4.49 4.38 1ze7A6 SER 8 HB2 0.10 -0.00 0.07 -0.04 3.95 4.08 1ze7A6 SER 8 HB3 0.03 -0.01 -0.03 -0.04 3.93 3.88 1ze7A6 GLY 9 H 0.18 0.30 -0.82 -0.55 8.43 7.54 1ze7A6 GLY 9 HA2 0.07 0.18 0.66 -0.51 4.01 4.41 1ze7A6 GLY 9 HA3 0.08 -0.09 0.23 -0.51 4.01 3.72 1ze7A6 TYR 10 H 0.19 0.45 -0.14 -0.55 8.29 8.24 1ze7A6 TYR 10 HA 0.05 0.07 0.98 -0.75 4.56 4.91 1ze7A6 TYR 10 HB2 0.05 0.02 -0.01 -0.04 3.06 3.08 1ze7A6 TYR 10 HB3 0.04 0.07 0.17 -0.04 2.98 3.22 1ze7A6 TYR 10 HD2 0.07 -0.02 -0.26 -0.04 7.15 6.90 1ze7A6 TYR 10 HE2 0.10 0.08 -0.00 -0.04 6.85 6.99 1ze7A6 GLU 11 H -0.28 0.12 0.19 -0.55 8.60 8.08 1ze7A6 GLU 11 HA 0.10 0.26 0.91 -0.75 4.29 4.80 1ze7A6 GLU 11 HB2 -0.20 0.03 0.12 -0.04 2.09 1.99 1ze7A6 GLU 11 HB3 -0.12 -0.16 0.04 -0.04 1.99 1.71 1ze7A6 GLU 11 HG2 -0.02 0.08 -0.05 -0.04 2.34 2.30 1ze7A6 GLU 11 HG3 -0.21 0.03 -0.00 -0.04 2.34 2.11 1ze7A6 VAL 12 H 0.20 0.18 0.14 -0.55 8.24 8.21 1ze7A6 VAL 12 HA 0.23 0.20 0.35 -0.75 4.13 4.15 1ze7A6 VAL 12 HB 0.12 0.01 0.11 -0.04 2.12 2.32 1ze7A6 VAL 12 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.94 1ze7A6 VAL 12 HG23 0.07 0.01 0.07 -0.04 0.95 1.06 1ze7A6 HIS 13 H 0.30 -0.11 -0.90 -0.55 8.41 7.15 1ze7A6 HIS 13 HA 0.03 0.10 0.45 -0.75 4.63 4.45 1ze7A6 HIS 13 HB2 -0.03 -0.04 0.03 -0.04 3.26 3.18 1ze7A6 HIS 13 HB3 -0.00 0.03 -0.02 -0.04 3.20 3.17 1ze7A6 HIS 13 HD2 0.01 -0.19 -0.06 -0.04 6.97 6.69 1ze7A6 HIS 13 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1ze7A6 HIS 14 H 0.09 0.17 -0.06 -0.55 8.41 8.06 1ze7A6 HIS 14 HA 0.03 0.10 0.70 -0.75 4.63 4.71 1ze7A6 HIS 14 HB2 -0.09 -0.05 0.03 -0.04 3.26 3.11 1ze7A6 HIS 14 HB3 -0.26 0.03 0.08 -0.04 3.20 3.00 1ze7A6 HIS 14 HD2 0.12 0.03 -0.09 -0.04 6.97 6.99 1ze7A6 HIS 14 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 1ze7A6 GLN 15 H -0.00 0.13 0.13 -0.55 8.47 8.17 1ze7A6 GLN 15 HA -0.00 0.11 0.47 -0.75 4.36 4.19 1ze7A6 GLN 15 HB2 -0.04 -0.02 0.15 -0.04 2.15 2.19 1ze7A6 GLN 15 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 1ze7A6 GLN 15 HG2 0.04 0.02 0.09 -0.04 2.40 2.51 1ze7A6 GLN 15 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1ze7A6 GLN 15 HE21 0.06 0.19 -0.18 -0.04 6.97 6.99 1ze7A6 GLN 15 HE22 0.04 0.20 -0.13 -0.04 7.69 7.75 1ze7A6 LYS 16 H -0.02 0.20 0.09 -0.55 8.42 8.14 1ze7A6 LYS 16 HA -0.09 0.18 0.34 -0.75 4.32 3.99 1ze7A6 LYS 16 HB2 -0.20 0.08 0.03 -0.04 1.87 1.73 1ze7A6 LYS 16 HB3 -0.13 -0.01 0.07 -0.04 1.79 1.67 1ze7A6 LYS 16 HG2 -0.11 -0.01 0.02 -0.04 1.46 1.32 1ze7A6 LYS 16 HG3 -0.15 0.04 -0.02 -0.04 1.46 1.29 1ze7A6 LYS 16 HD2 -0.62 0.01 -0.02 -0.04 1.69 1.02 1ze7A6 LYS 16 HD3 -0.23 -0.02 -0.00 -0.04 1.68 1.39 1ze7A6 LYS 16 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.79 1ze7A6 LYS 16 HE3 -0.25 0.03 -0.05 -0.04 2.99 2.67