============================================================================= 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 -3.128 4.728 -4.321 -99.200 -91.000 HIS 6 0.900 -9.442 3.573 2.454 -99.200 -91.000 TYR 10 0.840 -0.697 1.904 -0.285 -99.200 -91.000 HIS 13 0.900 -7.943 -1.974 1.885 -99.200 -91.000 HIS 14 0.900 -6.436 2.028 -1.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A8 ASP 1 H 0.05 0.00 0.09 -0.55 8.40 8.00 1ze9A8 ASP 1 HA 0.06 0.06 0.18 -0.75 4.63 4.18 1ze9A8 ASP 1 HB2 0.03 0.03 0.05 -0.04 2.71 2.77 1ze9A8 ASP 1 HB3 0.02 -0.09 0.09 -0.04 2.70 2.68 1ze9A8 ALA 2 H 0.02 0.14 0.08 -0.55 8.40 8.09 1ze9A8 ALA 2 HA -0.01 0.15 0.37 -0.75 4.34 4.10 1ze9A8 ALA 2 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 1ze9A8 GLU 3 H 0.01 -0.08 -0.21 -0.55 8.60 7.77 1ze9A8 GLU 3 HA -0.15 0.13 0.37 -0.75 4.29 3.89 1ze9A8 GLU 3 HB2 0.12 0.01 -0.04 -0.04 2.09 2.14 1ze9A8 GLU 3 HB3 -0.14 0.08 0.03 -0.04 1.99 1.92 1ze9A8 GLU 3 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1ze9A8 GLU 3 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1ze9A8 PHE 4 H 0.10 0.13 -0.64 -0.55 8.34 7.38 1ze9A8 PHE 4 HA 0.10 0.17 0.70 -0.75 4.62 4.84 1ze9A8 PHE 4 HB2 -0.04 -0.04 0.00 -0.04 3.15 3.03 1ze9A8 PHE 4 HB3 -0.19 -0.08 -0.10 -0.04 3.06 2.65 1ze9A8 PHE 4 HD2 -0.40 -0.10 -0.13 -0.04 7.28 6.61 1ze9A8 PHE 4 HE2 -0.03 0.04 -0.02 -0.04 7.38 7.33 1ze9A8 PHE 4 HZ 0.17 0.02 -0.01 -0.04 7.32 7.46 1ze9A8 ARG 5 H 0.06 0.23 -0.02 -0.55 8.46 8.17 1ze9A8 ARG 5 HA 0.01 0.18 0.43 -0.75 4.34 4.21 1ze9A8 ARG 5 HB2 -0.48 -0.02 0.00 -0.04 1.90 1.36 1ze9A8 ARG 5 HB3 -0.07 0.00 0.07 -0.04 1.80 1.77 1ze9A8 ARG 5 HG2 -0.09 0.05 0.03 -0.04 1.67 1.62 1ze9A8 ARG 5 HG3 -0.10 -0.00 0.02 -0.04 1.67 1.55 1ze9A8 ARG 5 HD2 -0.01 0.17 -0.06 -0.04 3.22 3.28 1ze9A8 ARG 5 HD3 -0.03 0.00 0.03 -0.04 3.22 3.17 1ze9A8 HIS 6 H -0.09 0.05 -0.48 -0.55 8.41 7.35 1ze9A8 HIS 6 HA 0.03 0.23 0.79 -0.75 4.63 4.93 1ze9A8 HIS 6 HB2 -0.01 -0.03 0.03 -0.04 3.26 3.21 1ze9A8 HIS 6 HB3 0.04 0.15 0.03 -0.04 3.20 3.37 1ze9A8 HIS 6 HD2 0.09 0.25 -0.37 -0.04 6.97 6.89 1ze9A8 HIS 6 HE1 0.12 -0.00 -0.05 -0.04 7.75 7.77 1ze9A8 ASP 7 H 0.05 0.37 -0.34 -0.55 8.40 7.93 1ze9A8 ASP 7 HA -0.12 0.07 0.32 -0.75 4.63 4.14 1ze9A8 ASP 7 HB2 -0.04 0.00 -0.00 -0.04 2.71 2.63 1ze9A8 ASP 7 HB3 0.03 0.11 0.10 -0.04 2.70 2.89 1ze9A8 SER 8 H 0.03 0.13 -0.17 -0.55 8.46 7.90 1ze9A8 SER 8 HA 0.00 0.16 0.55 -0.75 4.49 4.45 1ze9A8 SER 8 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1ze9A8 SER 8 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 1ze9A8 GLY 9 H 0.03 0.38 -1.18 -0.55 8.43 7.11 1ze9A8 GLY 9 HA2 0.03 0.06 0.32 -0.51 4.01 3.90 1ze9A8 GLY 9 HA3 0.02 -0.01 0.29 -0.51 4.01 3.80 1ze9A8 TYR 10 H 0.12 0.12 0.09 -0.55 8.29 8.07 1ze9A8 TYR 10 HA -0.03 0.06 0.50 -0.75 4.56 4.32 1ze9A8 TYR 10 HB2 -0.11 0.07 0.18 -0.04 3.06 3.16 1ze9A8 TYR 10 HB3 -0.05 -0.03 0.09 -0.04 2.98 2.94 1ze9A8 TYR 10 HD2 -0.15 0.03 -0.12 -0.04 7.15 6.86 1ze9A8 TYR 10 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.65 1ze9A8 GLU 11 H -0.08 0.08 0.19 -0.55 8.60 8.23 1ze9A8 GLU 11 HA 0.07 0.30 0.89 -0.75 4.29 4.80 1ze9A8 GLU 11 HB2 -0.43 -0.20 0.10 -0.04 2.09 1.52 1ze9A8 GLU 11 HB3 -0.10 0.04 0.15 -0.04 1.99 2.04 1ze9A8 GLU 11 HG2 -0.08 0.02 -0.07 -0.04 2.34 2.16 1ze9A8 GLU 11 HG3 -0.01 0.14 -0.67 -0.04 2.34 1.75 1ze9A8 VAL 12 H -0.07 0.19 0.18 -0.55 8.24 7.99 1ze9A8 VAL 12 HA 0.10 0.18 0.33 -0.75 4.13 3.99 1ze9A8 VAL 12 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1ze9A8 VAL 12 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 1ze9A8 VAL 12 HG23 0.05 0.02 -0.02 -0.04 0.95 0.97 1ze9A8 HIS 13 H -0.16 0.10 0.03 -0.55 8.41 7.84 1ze9A8 HIS 13 HA 0.03 0.13 0.36 -0.75 4.63 4.39 1ze9A8 HIS 13 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 1ze9A8 HIS 13 HB3 0.02 0.01 0.11 -0.04 3.20 3.30 1ze9A8 HIS 13 HD2 0.04 0.02 0.02 -0.04 6.97 7.01 1ze9A8 HIS 13 HE1 0.41 0.03 -0.06 -0.04 7.75 8.09 1ze9A8 HIS 14 H -0.00 0.08 -0.76 -0.55 8.41 7.18 1ze9A8 HIS 14 HA 0.09 0.16 0.46 -0.75 4.63 4.59 1ze9A8 HIS 14 HB2 -0.19 -0.15 0.03 -0.04 3.26 2.90 1ze9A8 HIS 14 HB3 -0.70 0.09 0.01 -0.04 3.20 2.55 1ze9A8 HIS 14 HD2 -0.19 0.10 0.12 -0.04 6.97 6.96 1ze9A8 HIS 14 HE1 -0.43 -0.12 -0.01 -0.04 7.75 7.15 1ze9A8 GLN 15 H 0.19 0.35 -0.39 -0.55 8.47 8.07 1ze9A8 GLN 15 HA 0.43 0.11 0.61 -0.75 4.36 4.76 1ze9A8 GLN 15 HB2 0.32 -0.01 0.12 -0.04 2.15 2.53 1ze9A8 GLN 15 HB3 0.16 0.11 0.11 -0.04 2.02 2.35 1ze9A8 GLN 15 HG2 0.18 0.01 0.14 -0.04 2.40 2.69 1ze9A8 GLN 15 HG3 0.12 -0.04 0.03 -0.04 2.39 2.46 1ze9A8 GLN 15 HE21 0.09 0.00 0.04 -0.04 6.97 7.06 1ze9A8 GLN 15 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 1ze9A8 LYS 16 H 0.11 0.16 -0.41 -0.55 8.42 7.72 1ze9A8 LYS 16 HA 0.06 0.23 0.69 -0.75 4.32 4.55 1ze9A8 LYS 16 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1ze9A8 LYS 16 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 1ze9A8 LYS 16 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 1ze9A8 LYS 16 HG3 0.07 -0.02 -0.36 -0.04 1.46 1.11 1ze9A8 LYS 16 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 1ze9A8 LYS 16 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1ze9A8 LYS 16 HE2 0.08 0.03 0.00 -0.04 2.99 3.06 1ze9A8 LYS 16 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89