============================================================================= 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 -2.145 6.045 -4.452 -99.200 -91.000 HIS 6 0.900 -9.406 3.587 2.728 -99.200 -91.000 TYR 10 0.840 -1.036 1.858 -0.357 -99.200 -91.000 HIS 13 0.900 -7.919 -2.031 2.325 -99.200 -91.000 HIS 14 0.900 -6.512 2.086 -0.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A16 ASP 1 H 0.05 0.00 0.09 -0.55 8.40 7.99 1ze9A16 ASP 1 HA 0.10 0.04 0.12 -0.75 4.63 4.14 1ze9A16 ASP 1 HB2 0.04 0.03 0.03 -0.04 2.71 2.77 1ze9A16 ASP 1 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.65 1ze9A16 ALA 2 H 0.02 0.17 0.10 -0.55 8.40 8.13 1ze9A16 ALA 2 HA -0.03 0.12 0.46 -0.75 4.34 4.14 1ze9A16 ALA 2 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1ze9A16 GLU 3 H 0.02 0.10 -0.20 -0.55 8.60 7.98 1ze9A16 GLU 3 HA -0.15 0.12 0.35 -0.75 4.29 3.85 1ze9A16 GLU 3 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.02 1ze9A16 GLU 3 HB3 -0.20 0.10 0.08 -0.04 1.99 1.93 1ze9A16 GLU 3 HG2 -0.01 -0.10 0.04 -0.04 2.34 2.23 1ze9A16 GLU 3 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1ze9A16 PHE 4 H 0.18 0.20 -0.87 -0.55 8.34 7.29 1ze9A16 PHE 4 HA 0.03 0.18 0.52 -0.75 4.62 4.59 1ze9A16 PHE 4 HB2 0.06 -0.04 -0.11 -0.04 3.15 3.02 1ze9A16 PHE 4 HB3 0.04 -0.05 0.14 -0.04 3.06 3.15 1ze9A16 PHE 4 HD2 0.10 -0.07 -0.09 -0.04 7.28 7.17 1ze9A16 PHE 4 HE2 0.13 -0.02 -0.01 -0.04 7.38 7.44 1ze9A16 PHE 4 HZ 0.08 -0.01 -0.00 -0.04 7.32 7.35 1ze9A16 ARG 5 H 0.32 0.31 -0.12 -0.55 8.46 8.42 1ze9A16 ARG 5 HA 0.07 0.12 0.48 -0.75 4.34 4.25 1ze9A16 ARG 5 HB2 -0.06 0.10 0.16 -0.04 1.90 2.05 1ze9A16 ARG 5 HB3 -0.26 0.00 -0.06 -0.04 1.80 1.44 1ze9A16 ARG 5 HG2 0.00 0.01 -0.08 -0.04 1.67 1.55 1ze9A16 ARG 5 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.57 1ze9A16 ARG 5 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1ze9A16 ARG 5 HD3 0.04 0.00 0.16 -0.04 3.22 3.38 1ze9A16 HIS 6 H -0.30 0.09 -0.49 -0.55 8.41 7.17 1ze9A16 HIS 6 HA 0.00 0.21 0.74 -0.75 4.63 4.83 1ze9A16 HIS 6 HB2 -0.35 -0.04 -0.01 -0.04 3.26 2.82 1ze9A16 HIS 6 HB3 -0.06 0.16 -0.03 -0.04 3.20 3.23 1ze9A16 HIS 6 HD2 0.07 0.21 -0.16 -0.04 6.97 7.05 1ze9A16 HIS 6 HE1 0.15 -0.01 -0.06 -0.04 7.75 7.77 1ze9A16 ASP 7 H 0.10 0.33 -0.35 -0.55 8.40 7.93 1ze9A16 ASP 7 HA 0.21 0.07 0.28 -0.75 4.63 4.44 1ze9A16 ASP 7 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 1ze9A16 ASP 7 HB3 0.06 0.11 0.11 -0.04 2.70 2.94 1ze9A16 SER 8 H 0.06 0.12 -0.21 -0.55 8.46 7.87 1ze9A16 SER 8 HA 0.03 0.15 0.51 -0.75 4.49 4.43 1ze9A16 SER 8 HB2 0.03 0.01 0.08 -0.04 3.95 4.02 1ze9A16 SER 8 HB3 0.02 0.03 0.17 -0.04 3.93 4.10 1ze9A16 GLY 9 H 0.07 0.41 -0.99 -0.55 8.43 7.37 1ze9A16 GLY 9 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1ze9A16 GLY 9 HA3 -0.00 0.02 0.41 -0.51 4.01 3.93 1ze9A16 TYR 10 H 0.16 0.10 0.14 -0.55 8.29 8.14 1ze9A16 TYR 10 HA -0.12 0.06 0.54 -0.75 4.56 4.29 1ze9A16 TYR 10 HB2 0.03 0.06 0.19 -0.04 3.06 3.30 1ze9A16 TYR 10 HB3 0.01 -0.05 0.11 -0.04 2.98 3.02 1ze9A16 TYR 10 HD2 0.09 -0.05 -0.20 -0.04 7.15 6.95 1ze9A16 TYR 10 HE2 -0.11 -0.00 -0.05 -0.04 6.85 6.65 1ze9A16 GLU 11 H -0.36 0.12 0.18 -0.55 8.60 7.99 1ze9A16 GLU 11 HA 0.04 0.28 0.88 -0.75 4.29 4.73 1ze9A16 GLU 11 HB2 -0.49 -0.17 0.06 -0.04 2.09 1.46 1ze9A16 GLU 11 HB3 -0.13 0.02 0.12 -0.04 1.99 1.96 1ze9A16 GLU 11 HG2 -0.12 0.01 -0.09 -0.04 2.34 2.09 1ze9A16 GLU 11 HG3 -0.08 0.13 -0.71 -0.04 2.34 1.64 1ze9A16 VAL 12 H -0.09 0.18 0.17 -0.55 8.24 7.94 1ze9A16 VAL 12 HA 0.07 0.17 0.31 -0.75 4.13 3.92 1ze9A16 VAL 12 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1ze9A16 VAL 12 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 1ze9A16 VAL 12 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1ze9A16 HIS 13 H -0.16 0.08 -0.00 -0.55 8.41 7.78 1ze9A16 HIS 13 HA -0.02 0.11 0.35 -0.75 4.63 4.32 1ze9A16 HIS 13 HB2 -0.03 0.06 0.12 -0.04 3.26 3.37 1ze9A16 HIS 13 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 1ze9A16 HIS 13 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 1ze9A16 HIS 13 HE1 0.44 0.02 -0.09 -0.04 7.75 8.08 1ze9A16 HIS 14 H -0.09 0.16 -1.07 -0.55 8.41 6.87 1ze9A16 HIS 14 HA -0.03 0.16 0.42 -0.75 4.63 4.42 1ze9A16 HIS 14 HB2 -0.39 -0.18 -0.02 -0.04 3.26 2.64 1ze9A16 HIS 14 HB3 -1.17 0.10 0.07 -0.04 3.20 2.16 1ze9A16 HIS 14 HD2 -0.46 0.28 -0.02 -0.04 6.97 6.72 1ze9A16 HIS 14 HE1 -0.56 -0.01 -0.09 -0.04 7.75 7.05 1ze9A16 GLN 15 H 0.02 0.29 -0.50 -0.55 8.47 7.74 1ze9A16 GLN 15 HA 0.19 0.04 0.41 -0.75 4.36 4.25 1ze9A16 GLN 15 HB2 0.07 0.15 0.16 -0.04 2.15 2.49 1ze9A16 GLN 15 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 1ze9A16 GLN 15 HG2 0.05 -0.01 -0.08 -0.04 2.40 2.31 1ze9A16 GLN 15 HG3 0.09 -0.02 0.07 -0.04 2.39 2.49 1ze9A16 GLN 15 HE21 0.05 0.00 0.02 -0.04 6.97 7.01 1ze9A16 GLN 15 HE22 0.03 -0.03 0.01 -0.04 7.69 7.65 1ze9A16 LYS 16 H -0.05 0.32 -0.27 -0.55 8.42 7.86 1ze9A16 LYS 16 HA -0.08 0.18 0.27 -0.75 4.32 3.94 1ze9A16 LYS 16 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.81 1ze9A16 LYS 16 HB3 -0.02 0.17 -0.15 -0.04 1.79 1.75 1ze9A16 LYS 16 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.33 1ze9A16 LYS 16 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1ze9A16 LYS 16 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1ze9A16 LYS 16 HD3 0.00 0.01 -0.22 -0.04 1.68 1.43 1ze9A16 LYS 16 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1ze9A16 LYS 16 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91