============================================================================= 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 -2.449 6.272 -4.667 -99.200 -91.000 HIS 6 0.900 -9.452 3.674 2.646 -99.200 -91.000 TYR 10 0.840 -0.796 1.999 -0.363 -99.200 -91.000 HIS 13 0.900 -7.999 -1.886 2.115 -99.200 -91.000 HIS 14 0.900 -6.590 2.065 -0.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A15 ASP 1 H 0.05 0.00 0.02 -0.55 8.40 7.92 1ze9A15 ASP 1 HA 0.06 -0.09 0.20 -0.75 4.63 4.06 1ze9A15 ASP 1 HB2 0.15 0.06 -0.03 -0.04 2.71 2.84 1ze9A15 ASP 1 HB3 0.23 -0.07 -0.10 -0.04 2.70 2.71 1ze9A15 ALA 2 H 0.02 0.18 0.10 -0.55 8.40 8.15 1ze9A15 ALA 2 HA -0.01 0.16 0.53 -0.75 4.34 4.26 1ze9A15 ALA 2 HB3 -0.04 0.03 0.08 -0.04 1.41 1.45 1ze9A15 GLU 3 H 0.01 0.05 -0.12 -0.55 8.60 8.00 1ze9A15 GLU 3 HA -0.09 0.19 0.43 -0.75 4.29 4.06 1ze9A15 GLU 3 HB2 -0.29 0.08 0.09 -0.04 2.09 1.93 1ze9A15 GLU 3 HB3 -0.09 0.01 0.06 -0.04 1.99 1.93 1ze9A15 GLU 3 HG2 0.09 -0.00 -0.22 -0.04 2.34 2.17 1ze9A15 GLU 3 HG3 0.01 0.06 -0.06 -0.04 2.34 2.30 1ze9A15 PHE 4 H 0.13 0.14 -1.03 -0.55 8.34 7.02 1ze9A15 PHE 4 HA -0.30 0.19 0.51 -0.75 4.62 4.27 1ze9A15 PHE 4 HB2 -0.01 -0.07 -0.12 -0.04 3.15 2.92 1ze9A15 PHE 4 HB3 -0.04 -0.05 0.13 -0.04 3.06 3.06 1ze9A15 PHE 4 HD2 -0.02 -0.07 -0.09 -0.04 7.28 7.06 1ze9A15 PHE 4 HE2 0.15 -0.01 -0.02 -0.04 7.38 7.47 1ze9A15 PHE 4 HZ 0.10 -0.01 -0.00 -0.04 7.32 7.36 1ze9A15 ARG 5 H 0.21 0.33 -0.15 -0.55 8.46 8.29 1ze9A15 ARG 5 HA 0.02 0.13 0.44 -0.75 4.34 4.18 1ze9A15 ARG 5 HB2 -0.09 0.12 0.17 -0.04 1.90 2.06 1ze9A15 ARG 5 HB3 -0.50 -0.00 -0.07 -0.04 1.80 1.19 1ze9A15 ARG 5 HG2 -0.02 0.02 0.05 -0.04 1.67 1.67 1ze9A15 ARG 5 HG3 -0.08 -0.02 0.05 -0.04 1.67 1.58 1ze9A15 ARG 5 HD2 0.02 0.01 0.17 -0.04 3.22 3.38 1ze9A15 ARG 5 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1ze9A15 HIS 6 H -0.28 0.07 -0.58 -0.55 8.41 7.08 1ze9A15 HIS 6 HA 0.03 0.20 0.77 -0.75 4.63 4.88 1ze9A15 HIS 6 HB2 -0.06 -0.01 0.03 -0.04 3.26 3.18 1ze9A15 HIS 6 HB3 0.02 0.11 0.01 -0.04 3.20 3.29 1ze9A15 HIS 6 HD2 0.08 0.20 -0.17 -0.04 6.97 7.03 1ze9A15 HIS 6 HE1 0.12 -0.01 -0.06 -0.04 7.75 7.75 1ze9A15 ASP 7 H 0.07 0.36 -0.25 -0.55 8.40 8.03 1ze9A15 ASP 7 HA 0.14 0.08 0.34 -0.75 4.63 4.44 1ze9A15 ASP 7 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 1ze9A15 ASP 7 HB3 0.03 0.12 0.11 -0.04 2.70 2.92 1ze9A15 SER 8 H 0.06 0.11 -0.20 -0.55 8.46 7.89 1ze9A15 SER 8 HA 0.03 0.16 0.57 -0.75 4.49 4.50 1ze9A15 SER 8 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 1ze9A15 SER 8 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1ze9A15 GLY 9 H 0.08 0.31 -1.19 -0.55 8.43 7.08 1ze9A15 GLY 9 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 1ze9A15 GLY 9 HA3 0.03 0.02 0.35 -0.51 4.01 3.90 1ze9A15 TYR 10 H 0.18 0.11 0.10 -0.55 8.29 8.12 1ze9A15 TYR 10 HA -0.03 0.08 0.55 -0.75 4.56 4.40 1ze9A15 TYR 10 HB2 0.03 0.04 0.18 -0.04 3.06 3.27 1ze9A15 TYR 10 HB3 0.01 -0.03 0.10 -0.04 2.98 3.01 1ze9A15 TYR 10 HD2 0.08 0.01 -0.14 -0.04 7.15 7.06 1ze9A15 TYR 10 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 1ze9A15 GLU 11 H -0.14 0.11 0.17 -0.55 8.60 8.19 1ze9A15 GLU 11 HA 0.07 0.28 0.89 -0.75 4.29 4.78 1ze9A15 GLU 11 HB2 -0.45 -0.18 0.08 -0.04 2.09 1.51 1ze9A15 GLU 11 HB3 -0.11 0.03 0.13 -0.04 1.99 1.99 1ze9A15 GLU 11 HG2 -0.10 0.01 -0.09 -0.04 2.34 2.12 1ze9A15 GLU 11 HG3 -0.03 0.11 -0.68 -0.04 2.34 1.69 1ze9A15 VAL 12 H -0.08 0.17 0.17 -0.55 8.24 7.96 1ze9A15 VAL 12 HA 0.08 0.17 0.34 -0.75 4.13 3.96 1ze9A15 VAL 12 HB 0.02 0.04 0.12 -0.04 2.12 2.25 1ze9A15 VAL 12 HG13 0.01 -0.01 0.07 -0.04 0.97 0.99 1ze9A15 VAL 12 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 1ze9A15 HIS 13 H -0.17 0.07 0.02 -0.55 8.41 7.78 1ze9A15 HIS 13 HA -0.00 0.13 0.35 -0.75 4.63 4.35 1ze9A15 HIS 13 HB2 -0.03 0.06 0.12 -0.04 3.26 3.37 1ze9A15 HIS 13 HB3 0.01 -0.02 0.11 -0.04 3.20 3.25 1ze9A15 HIS 13 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1ze9A15 HIS 13 HE1 0.39 0.02 -0.09 -0.04 7.75 8.02 1ze9A15 HIS 14 H 0.00 0.09 -0.99 -0.55 8.41 6.96 1ze9A15 HIS 14 HA 0.00 0.19 0.47 -0.75 4.63 4.54 1ze9A15 HIS 14 HB2 -0.25 -0.17 -0.04 -0.04 3.26 2.77 1ze9A15 HIS 14 HB3 -0.84 0.05 0.04 -0.04 3.20 2.41 1ze9A15 HIS 14 HD2 -0.38 0.16 0.01 -0.04 6.97 6.71 1ze9A15 HIS 14 HE1 -0.52 -0.05 -0.07 -0.04 7.75 7.07 1ze9A15 GLN 15 H 0.09 0.32 -0.40 -0.55 8.47 7.94 1ze9A15 GLN 15 HA 0.25 0.04 0.56 -0.75 4.36 4.46 1ze9A15 GLN 15 HB2 0.08 0.10 0.14 -0.04 2.15 2.42 1ze9A15 GLN 15 HB3 0.09 -0.06 -0.00 -0.04 2.02 2.00 1ze9A15 GLN 15 HG2 0.20 -0.03 0.05 -0.04 2.40 2.57 1ze9A15 GLN 15 HG3 0.21 0.06 0.12 -0.04 2.39 2.75 1ze9A15 GLN 15 HE21 0.07 0.35 0.16 -0.04 6.97 7.51 1ze9A15 GLN 15 HE22 0.05 -0.07 0.04 -0.04 7.69 7.66 1ze9A15 LYS 16 H 0.09 0.14 0.10 -0.55 8.42 8.20 1ze9A15 LYS 16 HA -0.01 0.20 0.43 -0.75 4.32 4.19 1ze9A15 LYS 16 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 1ze9A15 LYS 16 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1ze9A15 LYS 16 HG2 -0.09 -0.06 0.03 -0.04 1.46 1.30 1ze9A15 LYS 16 HG3 -0.07 0.13 -0.10 -0.04 1.46 1.38 1ze9A15 LYS 16 HD2 0.08 -0.03 0.10 -0.04 1.69 1.80 1ze9A15 LYS 16 HD3 0.00 -0.05 0.05 -0.04 1.68 1.64 1ze9A15 LYS 16 HE2 -0.42 -0.08 0.04 -0.04 2.99 2.49 1ze9A15 LYS 16 HE3 -0.61 -0.09 0.04 -0.04 2.99 2.28