============================================================================= 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 -3.680 4.371 -4.818 -99.200 -91.000 HIS 6 0.900 -9.371 3.542 2.188 -99.200 -91.000 TYR 10 0.840 -0.856 1.905 -0.329 -99.200 -91.000 HIS 13 0.900 -7.964 -2.070 1.702 -99.200 -91.000 HIS 14 0.900 -6.334 1.844 -1.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A20 ASP 1 H 0.01 0.00 0.01 -0.55 8.40 7.88 1ze9A20 ASP 1 HA 0.01 -0.06 0.18 -0.75 4.63 4.02 1ze9A20 ASP 1 HB2 0.04 0.02 -0.07 -0.04 2.71 2.65 1ze9A20 ASP 1 HB3 0.06 -0.07 -0.04 -0.04 2.70 2.61 1ze9A20 ALA 2 H -0.02 0.20 0.07 -0.55 8.40 8.10 1ze9A20 ALA 2 HA -0.07 0.09 0.35 -0.75 4.34 3.95 1ze9A20 ALA 2 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1ze9A20 GLU 3 H -0.02 -0.05 -0.45 -0.55 8.60 7.53 1ze9A20 GLU 3 HA -0.18 0.14 0.42 -0.75 4.29 3.91 1ze9A20 GLU 3 HB2 0.09 -0.05 0.00 -0.04 2.09 2.09 1ze9A20 GLU 3 HB3 0.03 0.07 -0.02 -0.04 1.99 2.02 1ze9A20 GLU 3 HG2 0.03 0.04 -0.01 -0.04 2.34 2.37 1ze9A20 GLU 3 HG3 -0.04 0.06 -0.02 -0.04 2.34 2.30 1ze9A20 PHE 4 H 0.08 0.09 -0.35 -0.55 8.34 7.61 1ze9A20 PHE 4 HA 0.05 0.13 0.58 -0.75 4.62 4.63 1ze9A20 PHE 4 HB2 -0.01 -0.04 -0.02 -0.04 3.15 3.04 1ze9A20 PHE 4 HB3 -0.09 -0.06 0.05 -0.04 3.06 2.92 1ze9A20 PHE 4 HD2 -0.30 -0.11 -0.13 -0.04 7.28 6.70 1ze9A20 PHE 4 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 1ze9A20 PHE 4 HZ 0.17 0.02 0.00 -0.04 7.32 7.47 1ze9A20 ARG 5 H -0.05 0.25 -0.01 -0.55 8.46 8.09 1ze9A20 ARG 5 HA 0.03 0.13 0.77 -0.75 4.34 4.52 1ze9A20 ARG 5 HB2 -0.13 0.07 0.04 -0.04 1.90 1.84 1ze9A20 ARG 5 HB3 -0.07 0.00 -0.00 -0.04 1.80 1.69 1ze9A20 ARG 5 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1ze9A20 ARG 5 HG3 -0.00 -0.00 -0.05 -0.04 1.67 1.57 1ze9A20 ARG 5 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 1ze9A20 ARG 5 HD3 0.06 0.00 0.17 -0.04 3.22 3.42 1ze9A20 HIS 6 H -0.06 0.08 -0.34 -0.55 8.41 7.54 1ze9A20 HIS 6 HA 0.03 0.25 0.77 -0.75 4.63 4.92 1ze9A20 HIS 6 HB2 -0.08 -0.05 0.02 -0.04 3.26 3.11 1ze9A20 HIS 6 HB3 0.02 0.27 0.05 -0.04 3.20 3.50 1ze9A20 HIS 6 HD2 0.07 0.24 -0.36 -0.04 6.97 6.88 1ze9A20 HIS 6 HE1 0.11 0.01 -0.05 -0.04 7.75 7.77 1ze9A20 ASP 7 H 0.06 0.24 -0.47 -0.55 8.40 7.69 1ze9A20 ASP 7 HA -0.01 0.08 0.27 -0.75 4.63 4.22 1ze9A20 ASP 7 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.66 1ze9A20 ASP 7 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 1ze9A20 SER 8 H 0.05 0.12 -0.24 -0.55 8.46 7.84 1ze9A20 SER 8 HA 0.02 0.17 0.58 -0.75 4.49 4.51 1ze9A20 SER 8 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 1ze9A20 SER 8 HB3 0.02 0.03 0.17 -0.04 3.93 4.11 1ze9A20 GLY 9 H 0.06 0.37 -1.05 -0.55 8.43 7.27 1ze9A20 GLY 9 HA2 0.04 0.05 0.29 -0.51 4.01 3.88 1ze9A20 GLY 9 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 1ze9A20 TYR 10 H 0.16 0.11 0.10 -0.55 8.29 8.10 1ze9A20 TYR 10 HA 0.00 0.06 0.51 -0.75 4.56 4.38 1ze9A20 TYR 10 HB2 -0.04 0.06 0.18 -0.04 3.06 3.22 1ze9A20 TYR 10 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 1ze9A20 TYR 10 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 1ze9A20 TYR 10 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.75 1ze9A20 GLU 11 H -0.12 0.08 0.19 -0.55 8.60 8.20 1ze9A20 GLU 11 HA 0.06 0.30 0.91 -0.75 4.29 4.81 1ze9A20 GLU 11 HB2 -0.45 -0.19 0.10 -0.04 2.09 1.51 1ze9A20 GLU 11 HB3 -0.11 0.04 0.14 -0.04 1.99 2.02 1ze9A20 GLU 11 HG2 -0.12 0.02 -0.07 -0.04 2.34 2.13 1ze9A20 GLU 11 HG3 -0.04 0.15 -0.59 -0.04 2.34 1.81 1ze9A20 VAL 12 H -0.07 0.19 0.18 -0.55 8.24 7.99 1ze9A20 VAL 12 HA 0.10 0.18 0.34 -0.75 4.13 4.00 1ze9A20 VAL 12 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1ze9A20 VAL 12 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 1ze9A20 VAL 12 HG23 0.05 0.03 -0.02 -0.04 0.95 0.96 1ze9A20 HIS 13 H -0.15 0.09 0.04 -0.55 8.41 7.85 1ze9A20 HIS 13 HA 0.02 0.13 0.32 -0.75 4.63 4.35 1ze9A20 HIS 13 HB2 -0.03 0.08 0.11 -0.04 3.26 3.38 1ze9A20 HIS 13 HB3 0.01 -0.00 0.12 -0.04 3.20 3.28 1ze9A20 HIS 13 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 1ze9A20 HIS 13 HE1 0.39 0.02 -0.06 -0.04 7.75 8.05 1ze9A20 HIS 14 H 0.00 0.07 -0.85 -0.55 8.41 7.08 1ze9A20 HIS 14 HA 0.06 0.18 0.51 -0.75 4.63 4.63 1ze9A20 HIS 14 HB2 -0.24 -0.16 0.02 -0.04 3.26 2.84 1ze9A20 HIS 14 HB3 -0.79 0.09 -0.01 -0.04 3.20 2.44 1ze9A20 HIS 14 HD2 -0.43 0.05 0.13 -0.04 6.97 6.68 1ze9A20 HIS 14 HE1 -0.39 -0.16 -0.04 -0.04 7.75 7.11 1ze9A20 GLN 15 H 0.21 0.40 -0.25 -0.55 8.47 8.27 1ze9A20 GLN 15 HA 0.46 0.07 0.48 -0.75 4.36 4.61 1ze9A20 GLN 15 HB2 0.27 -0.01 0.18 -0.04 2.15 2.55 1ze9A20 GLN 15 HB3 0.15 0.05 0.06 -0.04 2.02 2.24 1ze9A20 GLN 15 HG2 0.17 0.01 0.16 -0.04 2.40 2.70 1ze9A20 GLN 15 HG3 0.12 -0.03 0.05 -0.04 2.39 2.48 1ze9A20 GLN 15 HE21 0.10 0.03 0.02 -0.04 6.97 7.08 1ze9A20 GLN 15 HE22 0.06 -0.03 -0.04 -0.04 7.69 7.65 1ze9A20 LYS 16 H 0.11 0.16 -0.65 -0.55 8.42 7.48 1ze9A20 LYS 16 HA 0.07 0.22 0.63 -0.75 4.32 4.49 1ze9A20 LYS 16 HB2 0.06 -0.03 -0.16 -0.04 1.87 1.70 1ze9A20 LYS 16 HB3 0.03 0.00 0.03 -0.04 1.79 1.81 1ze9A20 LYS 16 HG2 0.05 0.10 0.01 -0.04 1.46 1.58 1ze9A20 LYS 16 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1ze9A20 LYS 16 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 1ze9A20 LYS 16 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1ze9A20 LYS 16 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1ze9A20 LYS 16 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97