============================================================================= 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 -2.781 6.577 -4.896 -99.200 -91.000 HIS 6 0.900 -9.455 3.657 2.574 -99.200 -91.000 TYR 10 0.840 -0.819 1.976 -0.426 -99.200 -91.000 HIS 13 0.900 -8.009 -1.874 2.046 -99.200 -91.000 HIS 14 0.900 -6.426 2.095 -1.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A5 ASP 1 H 0.05 0.00 0.09 -0.55 8.40 7.99 1ze9A5 ASP 1 HA 0.15 0.02 0.12 -0.75 4.63 4.16 1ze9A5 ASP 1 HB2 0.06 0.03 -0.04 -0.04 2.71 2.72 1ze9A5 ASP 1 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 1ze9A5 ALA 2 H 0.03 0.20 0.09 -0.55 8.40 8.17 1ze9A5 ALA 2 HA -0.00 0.12 0.44 -0.75 4.34 4.14 1ze9A5 ALA 2 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1ze9A5 GLU 3 H 0.02 0.10 -0.26 -0.55 8.60 7.91 1ze9A5 GLU 3 HA -0.12 0.15 0.39 -0.75 4.29 3.95 1ze9A5 GLU 3 HB2 -0.10 -0.00 -0.03 -0.04 2.09 1.92 1ze9A5 GLU 3 HB3 -0.30 0.07 0.10 -0.04 1.99 1.82 1ze9A5 GLU 3 HG2 -0.04 -0.12 0.00 -0.04 2.34 2.14 1ze9A5 GLU 3 HG3 -0.03 0.03 0.01 -0.04 2.34 2.30 1ze9A5 PHE 4 H 0.12 0.32 -0.98 -0.55 8.34 7.25 1ze9A5 PHE 4 HA -0.15 0.18 0.63 -0.75 4.62 4.53 1ze9A5 PHE 4 HB2 0.00 -0.01 -0.05 -0.04 3.15 3.05 1ze9A5 PHE 4 HB3 -0.03 -0.07 0.14 -0.04 3.06 3.06 1ze9A5 PHE 4 HD2 -0.01 -0.06 -0.09 -0.04 7.28 7.07 1ze9A5 PHE 4 HE2 0.12 -0.01 -0.02 -0.04 7.38 7.43 1ze9A5 PHE 4 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.35 1ze9A5 ARG 5 H 0.13 0.34 -0.12 -0.55 8.46 8.26 1ze9A5 ARG 5 HA 0.02 0.09 0.43 -0.75 4.34 4.12 1ze9A5 ARG 5 HB2 -0.22 0.04 0.09 -0.04 1.90 1.76 1ze9A5 ARG 5 HB3 -0.35 -0.01 -0.02 -0.04 1.80 1.38 1ze9A5 ARG 5 HG2 -0.04 -0.01 0.14 -0.04 1.67 1.72 1ze9A5 ARG 5 HG3 -0.10 0.00 0.07 -0.04 1.67 1.60 1ze9A5 ARG 5 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 1ze9A5 ARG 5 HD3 0.01 0.02 0.08 -0.04 3.22 3.28 1ze9A5 HIS 6 H -0.19 0.09 -0.51 -0.55 8.41 7.26 1ze9A5 HIS 6 HA 0.02 0.20 0.79 -0.75 4.63 4.90 1ze9A5 HIS 6 HB2 -0.08 0.00 0.04 -0.04 3.26 3.19 1ze9A5 HIS 6 HB3 0.02 0.09 0.02 -0.04 3.20 3.29 1ze9A5 HIS 6 HD2 0.08 0.23 -0.27 -0.04 6.97 6.97 1ze9A5 HIS 6 HE1 0.11 -0.01 -0.06 -0.04 7.75 7.75 1ze9A5 ASP 7 H 0.08 0.36 -0.25 -0.55 8.40 8.04 1ze9A5 ASP 7 HA 0.15 0.09 0.35 -0.75 4.63 4.46 1ze9A5 ASP 7 HB2 -0.03 -0.00 0.03 -0.04 2.71 2.67 1ze9A5 ASP 7 HB3 0.05 0.12 0.11 -0.04 2.70 2.94 1ze9A5 SER 8 H 0.06 0.12 -0.16 -0.55 8.46 7.93 1ze9A5 SER 8 HA 0.04 0.16 0.56 -0.75 4.49 4.49 1ze9A5 SER 8 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1ze9A5 SER 8 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 1ze9A5 GLY 9 H 0.07 0.30 -1.28 -0.55 8.43 6.98 1ze9A5 GLY 9 HA2 0.05 0.06 0.30 -0.51 4.01 3.90 1ze9A5 GLY 9 HA3 0.03 -0.00 0.30 -0.51 4.01 3.82 1ze9A5 TYR 10 H 0.17 0.12 0.08 -0.55 8.29 8.10 1ze9A5 TYR 10 HA -0.06 0.08 0.55 -0.75 4.56 4.38 1ze9A5 TYR 10 HB2 0.01 0.05 0.18 -0.04 3.06 3.26 1ze9A5 TYR 10 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 1ze9A5 TYR 10 HD2 0.05 0.01 -0.13 -0.04 7.15 7.04 1ze9A5 TYR 10 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 1ze9A5 GLU 11 H -0.14 0.11 0.17 -0.55 8.60 8.19 1ze9A5 GLU 11 HA 0.06 0.29 0.90 -0.75 4.29 4.78 1ze9A5 GLU 11 HB2 -0.45 -0.17 0.09 -0.04 2.09 1.52 1ze9A5 GLU 11 HB3 -0.11 0.03 0.13 -0.04 1.99 2.00 1ze9A5 GLU 11 HG2 -0.10 0.01 -0.09 -0.04 2.34 2.12 1ze9A5 GLU 11 HG3 -0.03 0.10 -0.70 -0.04 2.34 1.67 1ze9A5 VAL 12 H -0.08 0.17 0.18 -0.55 8.24 7.97 1ze9A5 VAL 12 HA 0.08 0.17 0.36 -0.75 4.13 3.99 1ze9A5 VAL 12 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1ze9A5 VAL 12 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 1ze9A5 VAL 12 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 1ze9A5 HIS 13 H -0.15 0.06 0.03 -0.55 8.41 7.80 1ze9A5 HIS 13 HA -0.00 0.14 0.36 -0.75 4.63 4.38 1ze9A5 HIS 13 HB2 -0.03 0.06 0.11 -0.04 3.26 3.36 1ze9A5 HIS 13 HB3 0.01 -0.02 0.11 -0.04 3.20 3.25 1ze9A5 HIS 13 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 1ze9A5 HIS 13 HE1 0.41 0.02 -0.09 -0.04 7.75 8.05 1ze9A5 HIS 14 H -0.01 0.05 -1.00 -0.55 8.41 6.91 1ze9A5 HIS 14 HA -0.01 0.17 0.52 -0.75 4.63 4.56 1ze9A5 HIS 14 HB2 -0.27 -0.18 -0.02 -0.04 3.26 2.75 1ze9A5 HIS 14 HB3 -0.91 0.06 0.02 -0.04 3.20 2.32 1ze9A5 HIS 14 HD2 -0.42 0.12 0.10 -0.04 6.97 6.72 1ze9A5 HIS 14 HE1 -0.50 -0.10 -0.06 -0.04 7.75 7.05 1ze9A5 GLN 15 H 0.11 0.40 -0.28 -0.55 8.47 8.16 1ze9A5 GLN 15 HA 0.33 0.04 0.59 -0.75 4.36 4.56 1ze9A5 GLN 15 HB2 0.18 0.05 0.22 -0.04 2.15 2.55 1ze9A5 GLN 15 HB3 0.10 -0.03 0.09 -0.04 2.02 2.14 1ze9A5 GLN 15 HG2 0.19 -0.01 0.04 -0.04 2.40 2.58 1ze9A5 GLN 15 HG3 0.09 -0.05 0.02 -0.04 2.39 2.40 1ze9A5 GLN 15 HE21 0.13 -0.03 0.07 -0.04 6.97 7.09 1ze9A5 GLN 15 HE22 0.07 0.28 0.04 -0.04 7.69 8.04 1ze9A5 LYS 16 H 0.12 0.24 0.12 -0.55 8.42 8.35 1ze9A5 LYS 16 HA 0.02 0.23 0.65 -0.75 4.32 4.47 1ze9A5 LYS 16 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 1ze9A5 LYS 16 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.75 1ze9A5 LYS 16 HG2 -0.03 0.09 -0.16 -0.04 1.46 1.32 1ze9A5 LYS 16 HG3 -0.03 0.10 -0.69 -0.04 1.46 0.79 1ze9A5 LYS 16 HD2 -0.12 0.02 -0.07 -0.04 1.69 1.48 1ze9A5 LYS 16 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.49 1ze9A5 LYS 16 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1ze9A5 LYS 16 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.89