============================================================================= 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 -2.462 5.788 -4.139 -99.200 -91.000 HIS 6 0.900 -9.426 3.644 2.657 -99.200 -91.000 TYR 10 0.840 -0.724 1.674 -0.098 -99.200 -91.000 HIS 13 0.900 -7.936 -1.966 2.186 -99.200 -91.000 HIS 14 0.900 -6.340 2.147 -0.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A17 ASP 1 H 0.05 0.00 0.15 -0.55 8.40 8.05 1ze9A17 ASP 1 HA 0.04 -0.05 0.17 -0.75 4.63 4.04 1ze9A17 ASP 1 HB2 0.05 0.04 0.07 -0.04 2.71 2.83 1ze9A17 ASP 1 HB3 0.16 0.15 -0.06 -0.04 2.70 2.92 1ze9A17 ALA 2 H 0.09 0.02 0.12 -0.55 8.40 8.08 1ze9A17 ALA 2 HA 0.04 0.25 0.77 -0.75 4.34 4.64 1ze9A17 ALA 2 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 1ze9A17 GLU 3 H 0.16 -0.12 0.08 -0.55 8.60 8.18 1ze9A17 GLU 3 HA -0.00 0.26 0.70 -0.75 4.29 4.49 1ze9A17 GLU 3 HB2 0.21 -0.05 0.12 -0.04 2.09 2.32 1ze9A17 GLU 3 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.91 1ze9A17 GLU 3 HG2 0.00 0.08 -0.08 -0.04 2.34 2.31 1ze9A17 GLU 3 HG3 0.07 -0.05 -0.04 -0.04 2.34 2.27 1ze9A17 PHE 4 H 0.45 -0.05 -0.00 -0.55 8.34 8.18 1ze9A17 PHE 4 HA 0.29 0.08 0.36 -0.75 4.62 4.60 1ze9A17 PHE 4 HB2 0.05 -0.04 0.14 -0.04 3.15 3.26 1ze9A17 PHE 4 HB3 0.02 -0.03 -0.04 -0.04 3.06 2.97 1ze9A17 PHE 4 HD2 0.06 -0.11 -0.00 -0.04 7.28 7.19 1ze9A17 PHE 4 HE2 0.18 0.03 0.00 -0.04 7.38 7.55 1ze9A17 PHE 4 HZ 0.16 0.04 -0.00 -0.04 7.32 7.48 1ze9A17 ARG 5 H 0.32 0.20 0.22 -0.55 8.46 8.64 1ze9A17 ARG 5 HA 0.04 0.24 0.83 -0.75 4.34 4.69 1ze9A17 ARG 5 HB2 -0.19 0.03 0.08 -0.04 1.90 1.78 1ze9A17 ARG 5 HB3 -0.34 -0.01 -0.04 -0.04 1.80 1.38 1ze9A17 ARG 5 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.51 1ze9A17 ARG 5 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.60 1ze9A17 ARG 5 HD2 -0.00 -0.08 -0.65 -0.04 3.22 2.45 1ze9A17 ARG 5 HD3 -0.10 0.02 -0.08 -0.04 3.22 3.02 1ze9A17 HIS 6 H -0.28 0.05 -0.07 -0.55 8.41 7.56 1ze9A17 HIS 6 HA 0.01 0.24 0.80 -0.75 4.63 4.92 1ze9A17 HIS 6 HB2 -0.28 -0.02 0.08 -0.04 3.26 3.00 1ze9A17 HIS 6 HB3 -0.04 0.13 0.03 -0.04 3.20 3.27 1ze9A17 HIS 6 HD2 0.07 0.22 -0.20 -0.04 6.97 7.01 1ze9A17 HIS 6 HE1 0.13 0.00 -0.05 -0.04 7.75 7.79 1ze9A17 ASP 7 H 0.11 0.27 -0.34 -0.55 8.40 7.89 1ze9A17 ASP 7 HA 0.28 0.09 0.31 -0.75 4.63 4.55 1ze9A17 ASP 7 HB2 0.06 0.04 -0.01 -0.04 2.71 2.76 1ze9A17 ASP 7 HB3 0.16 0.01 -0.02 -0.04 2.70 2.81 1ze9A17 SER 8 H 0.07 0.10 -0.22 -0.55 8.46 7.87 1ze9A17 SER 8 HA 0.05 0.17 0.58 -0.75 4.49 4.53 1ze9A17 SER 8 HB2 0.03 0.04 0.14 -0.04 3.95 4.11 1ze9A17 SER 8 HB3 0.04 -0.02 0.05 -0.04 3.93 3.95 1ze9A17 GLY 9 H 0.07 0.27 -1.17 -0.55 8.43 7.06 1ze9A17 GLY 9 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 1ze9A17 GLY 9 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1ze9A17 TYR 10 H 0.16 0.11 0.09 -0.55 8.29 8.10 1ze9A17 TYR 10 HA -0.15 0.06 0.56 -0.75 4.56 4.27 1ze9A17 TYR 10 HB2 0.01 0.03 0.17 -0.04 3.06 3.24 1ze9A17 TYR 10 HB3 -0.01 -0.02 0.11 -0.04 2.98 3.02 1ze9A17 TYR 10 HD2 0.05 -0.05 -0.22 -0.04 7.15 6.89 1ze9A17 TYR 10 HE2 -0.07 -0.03 -0.08 -0.04 6.85 6.63 1ze9A17 GLU 11 H -0.37 0.10 0.19 -0.55 8.60 7.97 1ze9A17 GLU 11 HA 0.03 0.29 0.88 -0.75 4.29 4.73 1ze9A17 GLU 11 HB2 -0.50 -0.17 0.08 -0.04 2.09 1.45 1ze9A17 GLU 11 HB3 -0.14 0.03 0.13 -0.04 1.99 1.97 1ze9A17 GLU 11 HG2 -0.13 0.02 -0.08 -0.04 2.34 2.10 1ze9A17 GLU 11 HG3 -0.09 0.11 -0.70 -0.04 2.34 1.62 1ze9A17 VAL 12 H -0.11 0.18 0.17 -0.55 8.24 7.93 1ze9A17 VAL 12 HA 0.06 0.17 0.28 -0.75 4.13 3.89 1ze9A17 VAL 12 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1ze9A17 VAL 12 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 1ze9A17 VAL 12 HG23 0.03 0.02 -0.02 -0.04 0.95 0.95 1ze9A17 HIS 13 H -0.20 0.08 -0.01 -0.55 8.41 7.73 1ze9A17 HIS 13 HA -0.03 0.12 0.36 -0.75 4.63 4.33 1ze9A17 HIS 13 HB2 -0.04 0.06 0.12 -0.04 3.26 3.37 1ze9A17 HIS 13 HB3 -0.01 -0.01 0.11 -0.04 3.20 3.25 1ze9A17 HIS 13 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1ze9A17 HIS 13 HE1 0.44 0.01 -0.07 -0.04 7.75 8.09 1ze9A17 HIS 14 H -0.12 0.17 -1.01 -0.55 8.41 6.91 1ze9A17 HIS 14 HA -0.06 0.23 0.39 -0.75 4.63 4.43 1ze9A17 HIS 14 HB2 -0.40 -0.14 0.01 -0.04 3.26 2.69 1ze9A17 HIS 14 HB3 -1.14 0.07 0.10 -0.04 3.20 2.19 1ze9A17 HIS 14 HD2 -0.67 0.04 -0.01 -0.04 6.97 6.29 1ze9A17 HIS 14 HE1 -0.55 0.01 0.07 -0.04 7.75 7.23 1ze9A17 GLN 15 H -0.00 0.25 -0.64 -0.55 8.47 7.53 1ze9A17 GLN 15 HA 0.17 0.04 0.42 -0.75 4.36 4.24 1ze9A17 GLN 15 HB2 0.03 0.03 0.06 -0.04 2.15 2.22 1ze9A17 GLN 15 HB3 0.04 -0.04 -0.02 -0.04 2.02 1.96 1ze9A17 GLN 15 HG2 0.11 -0.05 0.06 -0.04 2.40 2.48 1ze9A17 GLN 15 HG3 0.11 0.11 0.10 -0.04 2.39 2.67 1ze9A17 GLN 15 HE21 0.05 0.49 0.13 -0.04 6.97 7.60 1ze9A17 GLN 15 HE22 0.03 -0.09 0.01 -0.04 7.69 7.60 1ze9A17 LYS 16 H -0.09 0.31 -0.34 -0.55 8.42 7.74 1ze9A17 LYS 16 HA -0.07 0.18 0.36 -0.75 4.32 4.04 1ze9A17 LYS 16 HB2 -0.02 0.02 -0.33 -0.04 1.87 1.49 1ze9A17 LYS 16 HB3 -0.05 0.00 -0.01 -0.04 1.79 1.70 1ze9A17 LYS 16 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1ze9A17 LYS 16 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 1ze9A17 LYS 16 HD2 0.01 0.17 0.15 -0.04 1.69 1.97 1ze9A17 LYS 16 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1ze9A17 LYS 16 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1ze9A17 LYS 16 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95