============================================================================= 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 -2.672 -16.009 4.283 -99.200 -91.000 HIS 6 0.900 -3.111 -6.270 5.451 -99.200 -91.000 TYR 10 0.840 0.982 2.939 1.209 -99.200 -91.000 HIS 13 0.900 1.787 9.877 6.810 -99.200 -91.000 HIS 14 0.900 6.437 6.317 -0.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A15 ASP 1 H 0.03 0.00 0.16 -0.55 8.40 8.04 1ze7A15 ASP 1 HA 0.03 -0.08 0.17 -0.75 4.63 3.99 1ze7A15 ASP 1 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1ze7A15 ASP 1 HB3 0.05 0.17 -0.03 -0.04 2.70 2.85 1ze7A15 ALA 2 H 0.06 0.09 0.11 -0.55 8.40 8.11 1ze7A15 ALA 2 HA 0.09 0.15 0.57 -0.75 4.34 4.40 1ze7A15 ALA 2 HB3 0.14 0.02 0.12 -0.04 1.41 1.65 1ze7A15 GLU 3 H 0.15 0.17 0.17 -0.55 8.60 8.55 1ze7A15 GLU 3 HA 0.04 0.18 0.37 -0.75 4.29 4.14 1ze7A15 GLU 3 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 1ze7A15 GLU 3 HB3 -0.09 0.03 0.11 -0.04 1.99 1.99 1ze7A15 GLU 3 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 1ze7A15 GLU 3 HG3 -0.02 0.01 0.05 -0.04 2.34 2.35 1ze7A15 PHE 4 H 0.40 -0.06 -0.69 -0.55 8.34 7.44 1ze7A15 PHE 4 HA 0.07 0.13 0.45 -0.75 4.62 4.52 1ze7A15 PHE 4 HB2 0.03 -0.06 -0.02 -0.04 3.15 3.06 1ze7A15 PHE 4 HB3 0.02 0.04 0.05 -0.04 3.06 3.14 1ze7A15 PHE 4 HD2 0.02 -0.06 0.01 -0.04 7.28 7.21 1ze7A15 PHE 4 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1ze7A15 PHE 4 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1ze7A15 ARG 5 H 0.19 0.43 -0.49 -0.55 8.46 8.03 1ze7A15 ARG 5 HA 0.05 0.17 0.86 -0.75 4.34 4.66 1ze7A15 ARG 5 HB2 0.08 -0.04 0.05 -0.04 1.90 1.95 1ze7A15 ARG 5 HB3 0.04 0.01 -0.05 -0.04 1.80 1.76 1ze7A15 ARG 5 HG2 0.04 0.09 0.03 -0.04 1.67 1.79 1ze7A15 ARG 5 HG3 0.10 -0.07 -0.40 -0.04 1.67 1.26 1ze7A15 ARG 5 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 1ze7A15 ARG 5 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1ze7A15 HIS 6 H -0.16 0.34 0.15 -0.55 8.41 8.19 1ze7A15 HIS 6 HA 0.00 0.15 0.49 -0.75 4.63 4.52 1ze7A15 HIS 6 HB2 0.00 -0.18 0.17 -0.04 3.26 3.22 1ze7A15 HIS 6 HB3 0.00 0.23 -0.13 -0.04 3.20 3.26 1ze7A15 HIS 6 HD2 -0.01 0.18 -0.30 -0.04 6.97 6.80 1ze7A15 HIS 6 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1ze7A15 ASP 7 H 0.13 0.15 0.12 -0.55 8.40 8.26 1ze7A15 ASP 7 HA -0.07 0.26 0.79 -0.75 4.63 4.86 1ze7A15 ASP 7 HB2 -0.05 0.01 -0.16 -0.04 2.71 2.47 1ze7A15 ASP 7 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.66 1ze7A15 SER 8 H 0.41 0.07 0.05 -0.55 8.46 8.43 1ze7A15 SER 8 HA 0.10 0.15 0.47 -0.75 4.49 4.45 1ze7A15 SER 8 HB2 0.05 0.05 0.11 -0.04 3.95 4.12 1ze7A15 SER 8 HB3 0.09 -0.03 0.12 -0.04 3.93 4.07 1ze7A15 GLY 9 H 0.17 0.02 -0.36 -0.55 8.43 7.71 1ze7A15 GLY 9 HA2 0.08 0.15 0.57 -0.51 4.01 4.29 1ze7A15 GLY 9 HA3 0.09 0.00 0.29 -0.51 4.01 3.88 1ze7A15 TYR 10 H 0.12 0.54 -0.44 -0.55 8.29 7.95 1ze7A15 TYR 10 HA -0.02 0.08 0.63 -0.75 4.56 4.50 1ze7A15 TYR 10 HB2 -0.02 -0.04 -0.39 -0.04 3.06 2.58 1ze7A15 TYR 10 HB3 -0.01 0.14 -0.09 -0.04 2.98 2.98 1ze7A15 TYR 10 HD2 -0.02 -0.02 -0.18 -0.04 7.15 6.89 1ze7A15 TYR 10 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 1ze7A15 GLU 11 H -0.82 0.21 0.19 -0.55 8.60 7.64 1ze7A15 GLU 11 HA -0.16 0.27 1.03 -0.75 4.29 4.69 1ze7A15 GLU 11 HB2 -0.27 0.03 0.05 -0.04 2.09 1.86 1ze7A15 GLU 11 HB3 -0.73 -0.17 0.04 -0.04 1.99 1.08 1ze7A15 GLU 11 HG2 -0.15 0.16 -0.06 -0.04 2.34 2.25 1ze7A15 GLU 11 HG3 -0.14 0.02 -0.02 -0.04 2.34 2.16 1ze7A15 VAL 12 H -0.23 0.20 0.15 -0.55 8.24 7.82 1ze7A15 VAL 12 HA 0.11 0.19 0.38 -0.75 4.13 4.06 1ze7A15 VAL 12 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 1ze7A15 VAL 12 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1ze7A15 VAL 12 HG23 0.05 0.01 0.07 -0.04 0.95 1.04 1ze7A15 HIS 13 H -0.33 -0.10 -0.81 -0.55 8.41 6.62 1ze7A15 HIS 13 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1ze7A15 HIS 13 HB2 -0.04 -0.00 -0.00 -0.04 3.26 3.17 1ze7A15 HIS 13 HB3 -0.01 0.03 0.02 -0.04 3.20 3.20 1ze7A15 HIS 13 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.90 1ze7A15 HIS 13 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 1ze7A15 HIS 14 H 0.00 0.24 -0.11 -0.55 8.41 8.00 1ze7A15 HIS 14 HA 0.03 0.14 0.86 -0.75 4.63 4.91 1ze7A15 HIS 14 HB2 -0.09 -0.07 0.02 -0.04 3.26 3.09 1ze7A15 HIS 14 HB3 -0.14 0.02 0.03 -0.04 3.20 3.06 1ze7A15 HIS 14 HD2 0.15 0.02 -0.16 -0.04 6.97 6.94 1ze7A15 HIS 14 HE1 0.02 -0.03 0.03 -0.04 7.75 7.73 1ze7A15 GLN 15 H -0.47 0.13 0.16 -0.55 8.47 7.74 1ze7A15 GLN 15 HA 0.06 0.20 0.84 -0.75 4.36 4.70 1ze7A15 GLN 15 HB2 -0.13 -0.00 0.08 -0.04 2.15 2.06 1ze7A15 GLN 15 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 1ze7A15 GLN 15 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 1ze7A15 GLN 15 HG3 0.00 0.07 -0.09 -0.04 2.39 2.33 1ze7A15 GLN 15 HE21 0.03 0.12 -0.35 -0.04 6.97 6.72 1ze7A15 GLN 15 HE22 0.02 0.42 -0.13 -0.04 7.69 7.96 1ze7A15 LYS 16 H 0.04 0.14 0.05 -0.55 8.42 8.10 1ze7A15 LYS 16 HA 0.06 0.20 0.49 -0.75 4.32 4.32 1ze7A15 LYS 16 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 1ze7A15 LYS 16 HB3 0.19 0.10 -0.23 -0.04 1.79 1.81 1ze7A15 LYS 16 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 1ze7A15 LYS 16 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.37 1ze7A15 LYS 16 HD2 -0.20 -0.01 -0.03 -0.04 1.69 1.41 1ze7A15 LYS 16 HD3 -0.35 0.02 -0.08 -0.04 1.68 1.22 1ze7A15 LYS 16 HE2 -0.59 0.04 -0.06 -0.04 2.99 2.34 1ze7A15 LYS 16 HE3 -0.32 -0.02 -0.04 -0.04 2.99 2.57