============================================================================= 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 -3.280 4.217 -4.333 -99.200 -91.000 HIS 6 0.900 -9.492 3.533 2.353 -99.200 -91.000 TYR 10 0.840 -0.728 1.796 -0.173 -99.200 -91.000 HIS 13 0.900 -7.941 -2.075 1.804 -99.200 -91.000 HIS 14 0.900 -6.528 1.942 -1.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A3 ASP 1 H 0.02 0.00 0.08 -0.55 8.40 7.95 1ze9A3 ASP 1 HA 0.03 -0.09 0.15 -0.75 4.63 3.97 1ze9A3 ASP 1 HB2 0.03 0.06 -0.09 -0.04 2.71 2.66 1ze9A3 ASP 1 HB3 0.04 -0.05 0.04 -0.04 2.70 2.68 1ze9A3 ALA 2 H 0.06 0.08 0.02 -0.55 8.40 8.01 1ze9A3 ALA 2 HA 0.05 0.27 0.82 -0.75 4.34 4.72 1ze9A3 ALA 2 HB3 0.13 -0.02 0.12 -0.04 1.41 1.60 1ze9A3 GLU 3 H 0.08 0.15 0.12 -0.55 8.60 8.40 1ze9A3 GLU 3 HA -0.04 0.14 0.38 -0.75 4.29 4.02 1ze9A3 GLU 3 HB2 -0.15 0.04 0.08 -0.04 2.09 2.02 1ze9A3 GLU 3 HB3 -0.05 0.02 0.12 -0.04 1.99 2.04 1ze9A3 GLU 3 HG2 0.06 -0.10 0.09 -0.04 2.34 2.34 1ze9A3 GLU 3 HG3 -0.71 0.04 -0.23 -0.04 2.34 1.39 1ze9A3 PHE 4 H 0.25 0.00 -0.36 -0.55 8.34 7.68 1ze9A3 PHE 4 HA 0.07 0.15 0.56 -0.75 4.62 4.64 1ze9A3 PHE 4 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.13 1ze9A3 PHE 4 HB3 -0.24 -0.04 -0.08 -0.04 3.06 2.66 1ze9A3 PHE 4 HD2 -0.42 -0.07 -0.03 -0.04 7.28 6.72 1ze9A3 PHE 4 HE2 -0.00 0.13 0.00 -0.04 7.38 7.47 1ze9A3 PHE 4 HZ 0.17 0.03 -0.01 -0.04 7.32 7.46 1ze9A3 ARG 5 H -0.00 0.35 0.15 -0.55 8.46 8.40 1ze9A3 ARG 5 HA 0.01 0.12 0.42 -0.75 4.34 4.14 1ze9A3 ARG 5 HB2 -0.19 0.04 0.12 -0.04 1.90 1.83 1ze9A3 ARG 5 HB3 -0.19 0.01 -0.05 -0.04 1.80 1.52 1ze9A3 ARG 5 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1ze9A3 ARG 5 HG3 -0.03 0.02 0.02 -0.04 1.67 1.63 1ze9A3 ARG 5 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 1ze9A3 ARG 5 HD3 0.07 -0.00 0.01 -0.04 3.22 3.26 1ze9A3 HIS 6 H -0.16 0.06 -0.40 -0.55 8.41 7.37 1ze9A3 HIS 6 HA 0.03 0.25 0.80 -0.75 4.63 4.95 1ze9A3 HIS 6 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.21 1ze9A3 HIS 6 HB3 0.04 0.19 0.06 -0.04 3.20 3.45 1ze9A3 HIS 6 HD2 0.08 0.21 -0.41 -0.04 6.97 6.80 1ze9A3 HIS 6 HE1 0.11 0.01 -0.04 -0.04 7.75 7.78 1ze9A3 ASP 7 H 0.05 0.38 -0.46 -0.55 8.40 7.83 1ze9A3 ASP 7 HA -0.05 0.07 0.36 -0.75 4.63 4.26 1ze9A3 ASP 7 HB2 0.05 0.16 0.11 -0.04 2.71 2.98 1ze9A3 ASP 7 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 1ze9A3 SER 8 H 0.04 0.13 -0.22 -0.55 8.46 7.87 1ze9A3 SER 8 HA 0.02 0.16 0.57 -0.75 4.49 4.48 1ze9A3 SER 8 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 1ze9A3 SER 8 HB3 0.03 0.02 0.02 -0.04 3.93 3.97 1ze9A3 GLY 9 H 0.05 0.26 -1.25 -0.55 8.43 6.95 1ze9A3 GLY 9 HA2 0.04 0.08 0.35 -0.51 4.01 3.97 1ze9A3 GLY 9 HA3 0.03 -0.02 0.28 -0.51 4.01 3.80 1ze9A3 TYR 10 H 0.14 0.12 0.04 -0.55 8.29 8.04 1ze9A3 TYR 10 HA -0.00 0.04 0.46 -0.75 4.56 4.30 1ze9A3 TYR 10 HB2 -0.08 0.05 0.16 -0.04 3.06 3.15 1ze9A3 TYR 10 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.96 1ze9A3 TYR 10 HD2 -0.12 0.01 -0.14 -0.04 7.15 6.86 1ze9A3 TYR 10 HE2 -0.09 -0.02 -0.09 -0.04 6.85 6.61 1ze9A3 GLU 11 H -0.15 0.06 0.16 -0.55 8.60 8.13 1ze9A3 GLU 11 HA 0.07 0.30 0.89 -0.75 4.29 4.79 1ze9A3 GLU 11 HB2 -0.44 -0.19 0.11 -0.04 2.09 1.53 1ze9A3 GLU 11 HB3 -0.10 0.04 0.15 -0.04 1.99 2.03 1ze9A3 GLU 11 HG2 -0.08 0.02 -0.06 -0.04 2.34 2.18 1ze9A3 GLU 11 HG3 -0.02 0.17 -0.55 -0.04 2.34 1.91 1ze9A3 VAL 12 H -0.08 0.16 0.17 -0.55 8.24 7.94 1ze9A3 VAL 12 HA 0.10 0.17 0.32 -0.75 4.13 3.96 1ze9A3 VAL 12 HB 0.03 0.04 0.10 -0.04 2.12 2.26 1ze9A3 VAL 12 HG13 0.01 0.01 0.10 -0.04 0.97 1.05 1ze9A3 VAL 12 HG23 0.05 0.02 -0.04 -0.04 0.95 0.95 1ze9A3 HIS 13 H -0.19 0.06 0.04 -0.55 8.41 7.78 1ze9A3 HIS 13 HA 0.02 0.13 0.33 -0.75 4.63 4.36 1ze9A3 HIS 13 HB2 -0.03 0.07 0.10 -0.04 3.26 3.36 1ze9A3 HIS 13 HB3 0.01 -0.01 0.11 -0.04 3.20 3.28 1ze9A3 HIS 13 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 1ze9A3 HIS 13 HE1 0.38 0.01 -0.05 -0.04 7.75 8.04 1ze9A3 HIS 14 H -0.06 0.01 -0.75 -0.55 8.41 7.07 1ze9A3 HIS 14 HA 0.07 0.14 0.33 -0.75 4.63 4.41 1ze9A3 HIS 14 HB2 -0.24 -0.15 0.01 -0.04 3.26 2.84 1ze9A3 HIS 14 HB3 -0.73 0.05 0.02 -0.04 3.20 2.49 1ze9A3 HIS 14 HD2 -0.44 0.07 0.00 -0.04 6.97 6.55 1ze9A3 HIS 14 HE1 -0.50 -0.09 0.03 -0.04 7.75 7.15 1ze9A3 GLN 15 H 0.15 0.26 -0.77 -0.55 8.47 7.56 1ze9A3 GLN 15 HA 0.41 -0.01 0.38 -0.75 4.36 4.39 1ze9A3 GLN 15 HB2 0.15 -0.07 0.04 -0.04 2.15 2.22 1ze9A3 GLN 15 HB3 0.18 0.10 0.15 -0.04 2.02 2.41 1ze9A3 GLN 15 HG2 0.10 0.07 0.05 -0.04 2.40 2.59 1ze9A3 GLN 15 HG3 0.09 -0.06 -0.11 -0.04 2.39 2.27 1ze9A3 GLN 15 HE21 0.09 0.49 0.08 -0.04 6.97 7.59 1ze9A3 GLN 15 HE22 0.06 -0.10 -0.01 -0.04 7.69 7.60 1ze9A3 LYS 16 H 0.28 0.23 0.09 -0.55 8.42 8.47 1ze9A3 LYS 16 HA 0.10 0.20 0.45 -0.75 4.32 4.32 1ze9A3 LYS 16 HB2 0.13 0.16 -0.22 -0.04 1.87 1.89 1ze9A3 LYS 16 HB3 0.35 -0.03 0.02 -0.04 1.79 2.09 1ze9A3 LYS 16 HG2 0.11 -0.03 0.05 -0.04 1.46 1.55 1ze9A3 LYS 16 HG3 0.05 0.03 0.06 -0.04 1.46 1.56 1ze9A3 LYS 16 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 1ze9A3 LYS 16 HD3 0.17 -0.04 -0.00 -0.04 1.68 1.77 1ze9A3 LYS 16 HE2 0.06 -0.01 0.01 -0.04 2.99 3.02 1ze9A3 LYS 16 HE3 0.01 0.02 0.01 -0.04 2.99 2.99