============================================================================= 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 -2.599 6.108 -4.642 -99.200 -91.000 HIS 6 0.900 -9.410 3.647 2.619 -99.200 -91.000 TYR 10 0.840 -0.683 1.627 -0.059 -99.200 -91.000 HIS 13 0.900 -7.955 -1.966 2.055 -99.200 -91.000 HIS 14 0.900 -6.099 2.239 -0.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A12 ASP 1 H 0.06 0.00 0.08 -0.55 8.40 8.00 1ze9A12 ASP 1 HA 0.14 0.12 0.04 -0.75 4.63 4.17 1ze9A12 ASP 1 HB2 0.04 -0.02 -0.10 -0.04 2.71 2.59 1ze9A12 ASP 1 HB3 0.05 0.05 -0.04 -0.04 2.70 2.72 1ze9A12 ALA 2 H 0.05 0.14 0.05 -0.55 8.40 8.09 1ze9A12 ALA 2 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1ze9A12 ALA 2 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1ze9A12 GLU 3 H 0.07 -0.02 -0.22 -0.55 8.60 7.89 1ze9A12 GLU 3 HA -0.11 0.26 0.79 -0.75 4.29 4.46 1ze9A12 GLU 3 HB2 0.04 -0.07 0.06 -0.04 2.09 2.08 1ze9A12 GLU 3 HB3 -0.22 0.04 -0.04 -0.04 1.99 1.73 1ze9A12 GLU 3 HG2 -0.03 -0.07 -0.17 -0.04 2.34 2.04 1ze9A12 GLU 3 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 1ze9A12 PHE 4 H 0.28 0.00 -0.16 -0.55 8.34 7.91 1ze9A12 PHE 4 HA 0.37 0.15 0.52 -0.75 4.62 4.91 1ze9A12 PHE 4 HB2 0.06 -0.02 0.14 -0.04 3.15 3.29 1ze9A12 PHE 4 HB3 0.06 -0.05 0.12 -0.04 3.06 3.14 1ze9A12 PHE 4 HD2 0.08 -0.05 -0.02 -0.04 7.28 7.25 1ze9A12 PHE 4 HE2 0.17 0.03 -0.01 -0.04 7.38 7.52 1ze9A12 PHE 4 HZ 0.12 0.03 -0.01 -0.04 7.32 7.42 1ze9A12 ARG 5 H 0.14 0.46 -0.16 -0.55 8.46 8.35 1ze9A12 ARG 5 HA 0.03 0.16 0.43 -0.75 4.34 4.21 1ze9A12 ARG 5 HB2 -0.15 0.12 0.00 -0.04 1.90 1.83 1ze9A12 ARG 5 HB3 -0.59 -0.04 -0.07 -0.04 1.80 1.06 1ze9A12 ARG 5 HG2 -0.10 -0.02 -0.01 -0.04 1.67 1.50 1ze9A12 ARG 5 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 1ze9A12 ARG 5 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.08 1ze9A12 ARG 5 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 1ze9A12 HIS 6 H -0.09 0.10 -0.31 -0.55 8.41 7.56 1ze9A12 HIS 6 HA 0.00 0.22 0.78 -0.75 4.63 4.88 1ze9A12 HIS 6 HB2 -0.35 -0.03 0.05 -0.04 3.26 2.89 1ze9A12 HIS 6 HB3 -0.06 0.12 0.01 -0.04 3.20 3.22 1ze9A12 HIS 6 HD2 0.06 0.22 -0.21 -0.04 6.97 7.00 1ze9A12 HIS 6 HE1 0.14 -0.01 -0.06 -0.04 7.75 7.78 1ze9A12 ASP 7 H 0.10 0.32 -0.31 -0.55 8.40 7.97 1ze9A12 ASP 7 HA 0.22 0.08 0.34 -0.75 4.63 4.52 1ze9A12 ASP 7 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 1ze9A12 ASP 7 HB3 0.11 0.07 0.07 -0.04 2.70 2.91 1ze9A12 SER 8 H 0.06 0.12 -0.18 -0.55 8.46 7.91 1ze9A12 SER 8 HA 0.03 0.17 0.60 -0.75 4.49 4.54 1ze9A12 SER 8 HB2 0.02 -0.02 0.05 -0.04 3.95 3.97 1ze9A12 SER 8 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 1ze9A12 GLY 9 H 0.06 0.30 -1.17 -0.55 8.43 7.07 1ze9A12 GLY 9 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 1ze9A12 GLY 9 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 1ze9A12 TYR 10 H 0.14 0.11 0.08 -0.55 8.29 8.07 1ze9A12 TYR 10 HA -0.17 0.07 0.54 -0.75 4.56 4.24 1ze9A12 TYR 10 HB2 0.00 0.05 0.17 -0.04 3.06 3.25 1ze9A12 TYR 10 HB3 -0.00 -0.03 0.11 -0.04 2.98 3.01 1ze9A12 TYR 10 HD2 0.08 -0.05 -0.22 -0.04 7.15 6.92 1ze9A12 TYR 10 HE2 0.08 -0.03 -0.09 -0.04 6.85 6.77 1ze9A12 GLU 11 H -0.33 0.10 0.19 -0.55 8.60 8.00 1ze9A12 GLU 11 HA 0.04 0.29 0.88 -0.75 4.29 4.74 1ze9A12 GLU 11 HB2 -0.48 -0.17 0.08 -0.04 2.09 1.48 1ze9A12 GLU 11 HB3 -0.13 0.03 0.13 -0.04 1.99 1.98 1ze9A12 GLU 11 HG2 -0.13 0.01 -0.08 -0.04 2.34 2.09 1ze9A12 GLU 11 HG3 -0.09 0.12 -0.70 -0.04 2.34 1.63 1ze9A12 VAL 12 H -0.09 0.18 0.16 -0.55 8.24 7.94 1ze9A12 VAL 12 HA 0.07 0.17 0.29 -0.75 4.13 3.91 1ze9A12 VAL 12 HB 0.02 0.05 0.12 -0.04 2.12 2.26 1ze9A12 VAL 12 HG13 -0.00 -0.01 0.08 -0.04 0.97 1.00 1ze9A12 VAL 12 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1ze9A12 HIS 13 H -0.17 0.09 0.00 -0.55 8.41 7.79 1ze9A12 HIS 13 HA -0.01 0.12 0.36 -0.75 4.63 4.35 1ze9A12 HIS 13 HB2 -0.03 0.06 0.12 -0.04 3.26 3.38 1ze9A12 HIS 13 HB3 0.00 -0.00 0.12 -0.04 3.20 3.28 1ze9A12 HIS 13 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 1ze9A12 HIS 13 HE1 0.48 0.03 -0.07 -0.04 7.75 8.15 1ze9A12 HIS 14 H -0.11 0.18 -1.03 -0.55 8.41 6.91 1ze9A12 HIS 14 HA -0.04 0.13 0.37 -0.75 4.63 4.33 1ze9A12 HIS 14 HB2 -0.39 -0.16 0.03 -0.04 3.26 2.71 1ze9A12 HIS 14 HB3 -1.17 0.10 0.09 -0.04 3.20 2.18 1ze9A12 HIS 14 HD2 -0.55 0.03 0.02 -0.04 6.97 6.43 1ze9A12 HIS 14 HE1 -0.44 -0.05 0.04 -0.04 7.75 7.26 1ze9A12 GLN 15 H 0.01 0.28 -0.66 -0.55 8.47 7.56 1ze9A12 GLN 15 HA 0.20 0.06 0.41 -0.75 4.36 4.27 1ze9A12 GLN 15 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 1ze9A12 GLN 15 HB3 0.05 -0.03 -0.02 -0.04 2.02 1.98 1ze9A12 GLN 15 HG2 0.15 0.06 0.10 -0.04 2.40 2.67 1ze9A12 GLN 15 HG3 0.07 -0.03 0.07 -0.04 2.39 2.46 1ze9A12 GLN 15 HE21 0.05 -0.02 0.02 -0.04 6.97 6.98 1ze9A12 GLN 15 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 1ze9A12 LYS 16 H -0.09 0.18 -0.32 -0.55 8.42 7.64 1ze9A12 LYS 16 HA -0.10 0.22 0.50 -0.75 4.32 4.19 1ze9A12 LYS 16 HB2 -0.04 -0.03 -0.22 -0.04 1.87 1.54 1ze9A12 LYS 16 HB3 -0.07 0.00 0.03 -0.04 1.79 1.71 1ze9A12 LYS 16 HG2 -0.03 0.09 0.05 -0.04 1.46 1.54 1ze9A12 LYS 16 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1ze9A12 LYS 16 HD2 -0.09 0.01 0.05 -0.04 1.69 1.61 1ze9A12 LYS 16 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1ze9A12 LYS 16 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.90 1ze9A12 LYS 16 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90