============================================================================= 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 -3.064 4.449 -4.143 -99.200 -91.000 HIS 6 0.900 -9.432 3.638 2.541 -99.200 -91.000 TYR 10 0.840 -0.431 1.848 -0.058 -99.200 -91.000 HIS 13 0.900 -7.973 -1.951 2.058 -99.200 -91.000 HIS 14 0.900 -6.608 2.007 -0.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A11 ASP 1 H 0.02 0.00 0.10 -0.55 8.40 7.98 1ze9A11 ASP 1 HA 0.01 -0.02 0.20 -0.75 4.63 4.06 1ze9A11 ASP 1 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 1ze9A11 ASP 1 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1ze9A11 ALA 2 H -0.01 0.18 0.04 -0.55 8.40 8.05 1ze9A11 ALA 2 HA -0.01 0.18 0.48 -0.75 4.34 4.23 1ze9A11 ALA 2 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1ze9A11 GLU 3 H -0.01 0.03 -0.88 -0.55 8.60 7.20 1ze9A11 GLU 3 HA -0.17 0.11 0.39 -0.75 4.29 3.86 1ze9A11 GLU 3 HB2 0.02 -0.07 0.00 -0.04 2.09 2.01 1ze9A11 GLU 3 HB3 0.06 0.05 -0.10 -0.04 1.99 1.96 1ze9A11 GLU 3 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1ze9A11 GLU 3 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1ze9A11 PHE 4 H 0.09 0.26 -0.20 -0.55 8.34 7.93 1ze9A11 PHE 4 HA 0.12 0.13 0.64 -0.75 4.62 4.76 1ze9A11 PHE 4 HB2 -0.03 -0.01 -0.01 -0.04 3.15 3.06 1ze9A11 PHE 4 HB3 -0.14 -0.10 -0.13 -0.04 3.06 2.64 1ze9A11 PHE 4 HD2 -0.36 -0.11 -0.11 -0.04 7.28 6.65 1ze9A11 PHE 4 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.21 1ze9A11 PHE 4 HZ 0.19 0.02 0.00 -0.04 7.32 7.49 1ze9A11 ARG 5 H 0.15 0.18 0.04 -0.55 8.46 8.28 1ze9A11 ARG 5 HA 0.04 0.25 0.89 -0.75 4.34 4.76 1ze9A11 ARG 5 HB2 -0.24 0.01 0.04 -0.04 1.90 1.67 1ze9A11 ARG 5 HB3 -0.07 0.02 0.03 -0.04 1.80 1.74 1ze9A11 ARG 5 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.42 1ze9A11 ARG 5 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.57 1ze9A11 ARG 5 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 1ze9A11 ARG 5 HD3 0.03 0.03 0.09 -0.04 3.22 3.32 1ze9A11 HIS 6 H -0.17 0.06 -0.11 -0.55 8.41 7.65 1ze9A11 HIS 6 HA 0.03 0.24 0.84 -0.75 4.63 4.98 1ze9A11 HIS 6 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 1ze9A11 HIS 6 HB3 0.04 0.15 0.08 -0.04 3.20 3.43 1ze9A11 HIS 6 HD2 0.09 0.25 -0.34 -0.04 6.97 6.93 1ze9A11 HIS 6 HE1 0.13 0.01 -0.05 -0.04 7.75 7.79 1ze9A11 ASP 7 H 0.03 0.27 -0.38 -0.55 8.40 7.78 1ze9A11 ASP 7 HA -0.15 0.12 0.31 -0.75 4.63 4.16 1ze9A11 ASP 7 HB2 -0.08 0.04 -0.02 -0.04 2.71 2.61 1ze9A11 ASP 7 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 1ze9A11 SER 8 H 0.03 0.11 -0.18 -0.55 8.46 7.87 1ze9A11 SER 8 HA -0.00 0.17 0.58 -0.75 4.49 4.49 1ze9A11 SER 8 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1ze9A11 SER 8 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1ze9A11 GLY 9 H 0.03 0.25 -1.29 -0.55 8.43 6.88 1ze9A11 GLY 9 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 1ze9A11 GLY 9 HA3 0.02 -0.02 0.26 -0.51 4.01 3.77 1ze9A11 TYR 10 H 0.13 0.13 0.04 -0.55 8.29 8.04 1ze9A11 TYR 10 HA -0.02 0.06 0.54 -0.75 4.56 4.39 1ze9A11 TYR 10 HB2 -0.10 0.06 0.16 -0.04 3.06 3.13 1ze9A11 TYR 10 HB3 -0.04 -0.03 0.10 -0.04 2.98 2.97 1ze9A11 TYR 10 HD2 -0.14 -0.02 -0.20 -0.04 7.15 6.75 1ze9A11 TYR 10 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1ze9A11 GLU 11 H -0.13 0.10 0.19 -0.55 8.60 8.22 1ze9A11 GLU 11 HA 0.08 0.29 0.89 -0.75 4.29 4.80 1ze9A11 GLU 11 HB2 -0.43 -0.19 0.09 -0.04 2.09 1.52 1ze9A11 GLU 11 HB3 -0.10 0.04 0.14 -0.04 1.99 2.03 1ze9A11 GLU 11 HG2 -0.07 0.01 -0.08 -0.04 2.34 2.16 1ze9A11 GLU 11 HG3 -0.01 0.11 -0.68 -0.04 2.34 1.71 1ze9A11 VAL 12 H -0.06 0.18 0.18 -0.55 8.24 7.99 1ze9A11 VAL 12 HA 0.11 0.18 0.34 -0.75 4.13 4.01 1ze9A11 VAL 12 HB 0.04 0.05 0.12 -0.04 2.12 2.29 1ze9A11 VAL 12 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 1ze9A11 VAL 12 HG23 0.06 0.02 -0.01 -0.04 0.95 0.97 1ze9A11 HIS 13 H -0.15 0.10 0.03 -0.55 8.41 7.85 1ze9A11 HIS 13 HA 0.01 0.12 0.33 -0.75 4.63 4.34 1ze9A11 HIS 13 HB2 -0.02 0.06 0.12 -0.04 3.26 3.38 1ze9A11 HIS 13 HB3 0.02 0.00 0.12 -0.04 3.20 3.30 1ze9A11 HIS 13 HD2 0.03 0.02 0.02 -0.04 6.97 7.00 1ze9A11 HIS 13 HE1 0.40 0.01 -0.06 -0.04 7.75 8.06 1ze9A11 HIS 14 H -0.00 0.11 -0.95 -0.55 8.41 7.03 1ze9A11 HIS 14 HA 0.06 0.18 0.54 -0.75 4.63 4.65 1ze9A11 HIS 14 HB2 -0.17 -0.15 0.01 -0.04 3.26 2.91 1ze9A11 HIS 14 HB3 -0.53 0.09 0.05 -0.04 3.20 2.77 1ze9A11 HIS 14 HD2 -0.33 0.16 0.14 -0.04 6.97 6.89 1ze9A11 HIS 14 HE1 -0.52 -0.09 0.04 -0.04 7.75 7.14 1ze9A11 GLN 15 H 0.12 0.44 -0.33 -0.55 8.47 8.15 1ze9A11 GLN 15 HA 0.33 0.10 0.53 -0.75 4.36 4.56 1ze9A11 GLN 15 HB2 0.21 0.01 0.17 -0.04 2.15 2.50 1ze9A11 GLN 15 HB3 0.12 0.00 0.09 -0.04 2.02 2.18 1ze9A11 GLN 15 HG2 0.11 -0.03 0.02 -0.04 2.40 2.45 1ze9A11 GLN 15 HG3 0.11 -0.02 -0.07 -0.04 2.39 2.37 1ze9A11 GLN 15 HE21 0.12 -0.00 0.07 -0.04 6.97 7.11 1ze9A11 GLN 15 HE22 0.15 -0.01 0.06 -0.04 7.69 7.84 1ze9A11 LYS 16 H 0.05 0.16 -0.35 -0.55 8.42 7.73 1ze9A11 LYS 16 HA -0.01 0.04 0.14 -0.75 4.32 3.74 1ze9A11 LYS 16 HB2 -0.01 0.20 -0.17 -0.04 1.87 1.86 1ze9A11 LYS 16 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 1ze9A11 LYS 16 HG2 -0.12 -0.03 -0.02 -0.04 1.46 1.25 1ze9A11 LYS 16 HG3 -0.07 -0.02 -0.31 -0.04 1.46 1.02 1ze9A11 LYS 16 HD2 -0.17 -0.08 -0.00 -0.04 1.69 1.40 1ze9A11 LYS 16 HD3 -0.26 0.03 0.03 -0.04 1.68 1.44 1ze9A11 LYS 16 HE2 -0.24 0.26 -0.01 -0.04 2.99 2.95 1ze9A11 LYS 16 HE3 -0.11 -0.01 -0.09 -0.04 2.99 2.74