============================================================================= 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 -2.513 6.074 -4.389 -99.200 -91.000 HIS 6 0.900 -9.393 3.572 2.597 -99.200 -91.000 TYR 10 0.840 -0.987 1.910 -0.374 -99.200 -91.000 HIS 13 0.900 -7.912 -1.994 2.023 -99.200 -91.000 HIS 14 0.900 -6.193 2.162 -0.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A2 ASP 1 H 0.05 0.00 0.11 -0.55 8.40 8.01 1ze9A2 ASP 1 HA 0.12 -0.00 0.19 -0.75 4.63 4.18 1ze9A2 ASP 1 HB2 -0.01 0.01 -0.06 -0.04 2.71 2.61 1ze9A2 ASP 1 HB3 -0.13 0.01 0.05 -0.04 2.70 2.60 1ze9A2 ALA 2 H 0.08 0.21 0.10 -0.55 8.40 8.24 1ze9A2 ALA 2 HA 0.08 0.16 0.44 -0.75 4.34 4.26 1ze9A2 ALA 2 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1ze9A2 GLU 3 H 0.20 0.06 -0.41 -0.55 8.60 7.90 1ze9A2 GLU 3 HA 0.02 0.15 0.44 -0.75 4.29 4.15 1ze9A2 GLU 3 HB2 0.12 -0.00 -0.01 -0.04 2.09 2.16 1ze9A2 GLU 3 HB3 -0.05 0.04 0.02 -0.04 1.99 1.96 1ze9A2 GLU 3 HG2 0.05 -0.08 -0.03 -0.04 2.34 2.24 1ze9A2 GLU 3 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 1ze9A2 PHE 4 H 0.47 0.29 -0.55 -0.55 8.34 8.01 1ze9A2 PHE 4 HA 0.28 0.09 0.42 -0.75 4.62 4.65 1ze9A2 PHE 4 HB2 0.04 0.28 0.16 -0.04 3.15 3.59 1ze9A2 PHE 4 HB3 0.01 -0.11 0.09 -0.04 3.06 3.01 1ze9A2 PHE 4 HD2 0.08 -0.08 -0.05 -0.04 7.28 7.19 1ze9A2 PHE 4 HE2 0.16 0.00 -0.01 -0.04 7.38 7.50 1ze9A2 PHE 4 HZ 0.14 0.02 -0.01 -0.04 7.32 7.42 1ze9A2 ARG 5 H 0.12 0.57 -0.03 -0.55 8.46 8.57 1ze9A2 ARG 5 HA 0.02 0.10 0.32 -0.75 4.34 4.03 1ze9A2 ARG 5 HB2 -0.20 0.04 0.10 -0.04 1.90 1.81 1ze9A2 ARG 5 HB3 -0.45 -0.01 -0.06 -0.04 1.80 1.24 1ze9A2 ARG 5 HG2 -0.10 -0.02 0.02 -0.04 1.67 1.53 1ze9A2 ARG 5 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 1ze9A2 ARG 5 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1ze9A2 ARG 5 HD3 0.00 0.04 -0.14 -0.04 3.22 3.08 1ze9A2 HIS 6 H -0.16 0.06 -0.49 -0.55 8.41 7.28 1ze9A2 HIS 6 HA 0.00 0.22 0.76 -0.75 4.63 4.86 1ze9A2 HIS 6 HB2 -0.31 -0.06 0.02 -0.04 3.26 2.87 1ze9A2 HIS 6 HB3 -0.06 0.14 -0.02 -0.04 3.20 3.23 1ze9A2 HIS 6 HD2 0.06 0.22 -0.18 -0.04 6.97 7.02 1ze9A2 HIS 6 HE1 0.12 -0.01 -0.06 -0.04 7.75 7.76 1ze9A2 ASP 7 H 0.10 0.37 -0.28 -0.55 8.40 8.05 1ze9A2 ASP 7 HA 0.28 0.04 0.32 -0.75 4.63 4.52 1ze9A2 ASP 7 HB2 0.07 -0.01 0.01 -0.04 2.71 2.74 1ze9A2 ASP 7 HB3 0.14 0.13 0.11 -0.04 2.70 3.05 1ze9A2 SER 8 H 0.07 0.13 -0.16 -0.55 8.46 7.96 1ze9A2 SER 8 HA 0.05 0.15 0.55 -0.75 4.49 4.48 1ze9A2 SER 8 HB2 0.04 0.01 0.10 -0.04 3.95 4.05 1ze9A2 SER 8 HB3 0.03 0.03 0.18 -0.04 3.93 4.12 1ze9A2 GLY 9 H 0.07 0.40 -1.00 -0.55 8.43 7.35 1ze9A2 GLY 9 HA2 0.03 0.04 0.27 -0.51 4.01 3.83 1ze9A2 GLY 9 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 1ze9A2 TYR 10 H 0.15 0.11 0.12 -0.55 8.29 8.12 1ze9A2 TYR 10 HA -0.17 0.06 0.54 -0.75 4.56 4.24 1ze9A2 TYR 10 HB2 -0.01 0.07 0.19 -0.04 3.06 3.27 1ze9A2 TYR 10 HB3 -0.02 -0.03 0.09 -0.04 2.98 2.98 1ze9A2 TYR 10 HD2 0.02 0.02 -0.14 -0.04 7.15 7.01 1ze9A2 TYR 10 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.60 1ze9A2 GLU 11 H -0.28 0.07 0.18 -0.55 8.60 8.03 1ze9A2 GLU 11 HA 0.03 0.30 0.90 -0.75 4.29 4.76 1ze9A2 GLU 11 HB2 -0.48 -0.19 0.10 -0.04 2.09 1.48 1ze9A2 GLU 11 HB3 -0.14 0.04 0.14 -0.04 1.99 1.99 1ze9A2 GLU 11 HG2 -0.14 0.02 -0.08 -0.04 2.34 2.10 1ze9A2 GLU 11 HG3 -0.09 0.13 -0.69 -0.04 2.34 1.65 1ze9A2 VAL 12 H -0.10 0.19 0.18 -0.55 8.24 7.95 1ze9A2 VAL 12 HA 0.06 0.18 0.33 -0.75 4.13 3.94 1ze9A2 VAL 12 HB 0.01 0.05 0.12 -0.04 2.12 2.26 1ze9A2 VAL 12 HG13 -0.00 -0.01 0.08 -0.04 0.97 0.99 1ze9A2 VAL 12 HG23 0.03 0.02 -0.02 -0.04 0.95 0.95 1ze9A2 HIS 13 H -0.19 0.10 0.03 -0.55 8.41 7.80 1ze9A2 HIS 13 HA -0.01 0.14 0.34 -0.75 4.63 4.35 1ze9A2 HIS 13 HB2 -0.03 0.07 0.10 -0.04 3.26 3.37 1ze9A2 HIS 13 HB3 0.00 0.01 0.11 -0.04 3.20 3.28 1ze9A2 HIS 13 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 1ze9A2 HIS 13 HE1 0.45 0.03 -0.06 -0.04 7.75 8.13 1ze9A2 HIS 14 H -0.09 0.11 -0.86 -0.55 8.41 7.02 1ze9A2 HIS 14 HA -0.03 0.13 0.32 -0.75 4.63 4.30 1ze9A2 HIS 14 HB2 -0.42 -0.15 0.03 -0.04 3.26 2.68 1ze9A2 HIS 14 HB3 -1.27 0.11 0.00 -0.04 3.20 2.00 1ze9A2 HIS 14 HD2 -0.73 0.03 0.01 -0.04 6.97 6.23 1ze9A2 HIS 14 HE1 -0.47 -0.05 0.02 -0.04 7.75 7.20 1ze9A2 GLN 15 H 0.07 0.41 -0.45 -0.55 8.47 7.97 1ze9A2 GLN 15 HA 0.25 0.06 0.45 -0.75 4.36 4.36 1ze9A2 GLN 15 HB2 0.08 0.10 0.08 -0.04 2.15 2.37 1ze9A2 GLN 15 HB3 0.08 -0.04 0.06 -0.04 2.02 2.09 1ze9A2 GLN 15 HG2 0.21 -0.03 0.04 -0.04 2.40 2.57 1ze9A2 GLN 15 HG3 0.23 0.06 0.13 -0.04 2.39 2.77 1ze9A2 GLN 15 HE21 0.07 0.35 0.17 -0.04 6.97 7.51 1ze9A2 GLN 15 HE22 0.04 -0.07 0.03 -0.04 7.69 7.66 1ze9A2 LYS 16 H -0.02 0.26 -0.54 -0.55 8.42 7.57 1ze9A2 LYS 16 HA -0.02 0.22 0.66 -0.75 4.32 4.43 1ze9A2 LYS 16 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.83 1ze9A2 LYS 16 HB3 -0.00 0.02 -0.16 -0.04 1.79 1.61 1ze9A2 LYS 16 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1ze9A2 LYS 16 HG3 -0.04 0.12 0.09 -0.04 1.46 1.58 1ze9A2 LYS 16 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1ze9A2 LYS 16 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1ze9A2 LYS 16 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1ze9A2 LYS 16 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91