============================================================================= 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 -3.896 4.005 -4.826 -99.200 -91.000 HIS 6 0.900 -9.408 3.526 2.003 -99.200 -91.000 TYR 10 0.840 -0.793 1.835 -0.335 -99.200 -91.000 HIS 13 0.900 -7.983 -2.066 1.650 -99.200 -91.000 HIS 14 0.900 -6.348 1.718 -1.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A13 ASP 1 H 0.04 0.00 0.08 -0.55 8.40 7.98 1ze9A13 ASP 1 HA 0.04 -0.03 0.13 -0.75 4.63 4.02 1ze9A13 ASP 1 HB2 0.07 0.07 0.04 -0.04 2.71 2.85 1ze9A13 ASP 1 HB3 0.14 0.04 -0.12 -0.04 2.70 2.72 1ze9A13 ALA 2 H 0.05 0.05 0.08 -0.55 8.40 8.03 1ze9A13 ALA 2 HA 0.02 0.25 0.72 -0.75 4.34 4.57 1ze9A13 ALA 2 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1ze9A13 GLU 3 H 0.05 -0.02 0.06 -0.55 8.60 8.15 1ze9A13 GLU 3 HA -0.06 0.17 0.48 -0.75 4.29 4.12 1ze9A13 GLU 3 HB2 0.05 -0.05 0.10 -0.04 2.09 2.14 1ze9A13 GLU 3 HB3 -0.12 0.08 0.03 -0.04 1.99 1.94 1ze9A13 GLU 3 HG2 0.03 -0.10 0.10 -0.04 2.34 2.33 1ze9A13 GLU 3 HG3 0.01 0.07 0.04 -0.04 2.34 2.41 1ze9A13 PHE 4 H 0.24 0.03 -0.14 -0.55 8.34 7.91 1ze9A13 PHE 4 HA -0.06 0.17 0.54 -0.75 4.62 4.52 1ze9A13 PHE 4 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.12 1ze9A13 PHE 4 HB3 -0.13 0.00 0.10 -0.04 3.06 2.99 1ze9A13 PHE 4 HD2 -0.32 -0.06 -0.03 -0.04 7.28 6.83 1ze9A13 PHE 4 HE2 -0.05 0.04 -0.01 -0.04 7.38 7.32 1ze9A13 PHE 4 HZ 0.15 0.05 0.01 -0.04 7.32 7.49 1ze9A13 ARG 5 H -0.11 0.61 -0.34 -0.55 8.46 8.08 1ze9A13 ARG 5 HA 0.03 0.15 0.34 -0.75 4.34 4.10 1ze9A13 ARG 5 HB2 -0.12 0.12 0.04 -0.04 1.90 1.90 1ze9A13 ARG 5 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 1ze9A13 ARG 5 HG2 0.00 0.12 0.03 -0.04 1.67 1.78 1ze9A13 ARG 5 HG3 0.01 -0.03 0.06 -0.04 1.67 1.66 1ze9A13 ARG 5 HD2 0.03 -0.03 0.06 -0.04 3.22 3.25 1ze9A13 ARG 5 HD3 0.06 -0.06 0.16 -0.04 3.22 3.34 1ze9A13 HIS 6 H -0.10 0.03 -0.68 -0.55 8.41 7.11 1ze9A13 HIS 6 HA 0.03 0.24 0.77 -0.75 4.63 4.91 1ze9A13 HIS 6 HB2 -0.06 -0.06 0.00 -0.04 3.26 3.10 1ze9A13 HIS 6 HB3 0.02 0.26 0.07 -0.04 3.20 3.51 1ze9A13 HIS 6 HD2 0.06 0.21 -0.43 -0.04 6.97 6.77 1ze9A13 HIS 6 HE1 0.09 -0.00 -0.04 -0.04 7.75 7.75 1ze9A13 ASP 7 H 0.07 0.30 -0.43 -0.55 8.40 7.79 1ze9A13 ASP 7 HA 0.05 0.06 0.32 -0.75 4.63 4.30 1ze9A13 ASP 7 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 1ze9A13 ASP 7 HB3 0.03 0.04 0.10 -0.04 2.70 2.82 1ze9A13 SER 8 H 0.06 0.13 -0.27 -0.55 8.46 7.84 1ze9A13 SER 8 HA 0.04 0.17 0.61 -0.75 4.49 4.55 1ze9A13 SER 8 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 1ze9A13 SER 8 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 1ze9A13 GLY 9 H 0.08 0.30 -1.14 -0.55 8.43 7.13 1ze9A13 GLY 9 HA2 0.05 0.04 0.29 -0.51 4.01 3.89 1ze9A13 GLY 9 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1ze9A13 TYR 10 H 0.18 0.10 0.07 -0.55 8.29 8.09 1ze9A13 TYR 10 HA 0.03 0.06 0.53 -0.75 4.56 4.42 1ze9A13 TYR 10 HB2 -0.01 0.04 0.16 -0.04 3.06 3.21 1ze9A13 TYR 10 HB3 0.00 -0.02 0.07 -0.04 2.98 2.99 1ze9A13 TYR 10 HD2 -0.00 0.03 -0.13 -0.04 7.15 7.00 1ze9A13 TYR 10 HE2 0.06 -0.01 -0.09 -0.04 6.85 6.76 1ze9A13 GLU 11 H -0.14 0.09 0.18 -0.55 8.60 8.19 1ze9A13 GLU 11 HA 0.06 0.29 0.91 -0.75 4.29 4.80 1ze9A13 GLU 11 HB2 -0.48 -0.17 0.08 -0.04 2.09 1.48 1ze9A13 GLU 11 HB3 -0.12 0.04 0.13 -0.04 1.99 1.99 1ze9A13 GLU 11 HG2 -0.13 0.02 -0.07 -0.04 2.34 2.12 1ze9A13 GLU 11 HG3 -0.04 0.14 -0.57 -0.04 2.34 1.83 1ze9A13 VAL 12 H -0.07 0.18 0.18 -0.55 8.24 7.98 1ze9A13 VAL 12 HA 0.10 0.16 0.34 -0.75 4.13 3.98 1ze9A13 VAL 12 HB 0.03 0.04 0.12 -0.04 2.12 2.27 1ze9A13 VAL 12 HG13 0.01 0.01 0.09 -0.04 0.97 1.04 1ze9A13 VAL 12 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 1ze9A13 HIS 13 H -0.15 0.06 0.02 -0.55 8.41 7.79 1ze9A13 HIS 13 HA 0.01 0.14 0.32 -0.75 4.63 4.35 1ze9A13 HIS 13 HB2 -0.04 0.06 0.10 -0.04 3.26 3.35 1ze9A13 HIS 13 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 1ze9A13 HIS 13 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1ze9A13 HIS 13 HE1 0.35 0.02 -0.07 -0.04 7.75 8.00 1ze9A13 HIS 14 H 0.01 0.04 -0.92 -0.55 8.41 7.00 1ze9A13 HIS 14 HA 0.02 0.16 0.51 -0.75 4.63 4.57 1ze9A13 HIS 14 HB2 -0.25 -0.15 -0.02 -0.04 3.26 2.80 1ze9A13 HIS 14 HB3 -0.76 0.05 -0.03 -0.04 3.20 2.41 1ze9A13 HIS 14 HD2 -0.73 0.02 0.04 -0.04 6.97 6.25 1ze9A13 HIS 14 HE1 -0.47 -0.03 0.04 -0.04 7.75 7.24 1ze9A13 GLN 15 H 0.20 0.36 -0.24 -0.55 8.47 8.23 1ze9A13 GLN 15 HA 0.45 0.00 0.54 -0.75 4.36 4.60 1ze9A13 GLN 15 HB2 0.27 -0.03 0.16 -0.04 2.15 2.51 1ze9A13 GLN 15 HB3 0.15 0.07 0.15 -0.04 2.02 2.35 1ze9A13 GLN 15 HG2 0.12 0.03 -0.15 -0.04 2.40 2.36 1ze9A13 GLN 15 HG3 0.16 -0.02 0.04 -0.04 2.39 2.53 1ze9A13 GLN 15 HE21 0.06 0.01 -0.05 -0.04 6.97 6.95 1ze9A13 GLN 15 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1ze9A13 LYS 16 H 0.24 0.20 0.10 -0.55 8.42 8.40 1ze9A13 LYS 16 HA 0.09 0.25 0.65 -0.75 4.32 4.55 1ze9A13 LYS 16 HB2 0.17 -0.02 0.03 -0.04 1.87 2.02 1ze9A13 LYS 16 HB3 0.08 -0.02 0.04 -0.04 1.79 1.85 1ze9A13 LYS 16 HG2 0.10 0.08 -0.89 -0.04 1.46 0.71 1ze9A13 LYS 16 HG3 0.04 -0.05 -0.13 -0.04 1.46 1.28 1ze9A13 LYS 16 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 1ze9A13 LYS 16 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 1ze9A13 LYS 16 HE2 -0.07 -0.05 -0.08 -0.04 2.99 2.75 1ze9A13 LYS 16 HE3 -0.03 -0.09 -0.02 -0.04 2.99 2.81