============================================================================= 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 -5.664 -11.487 2.501 -99.200 -91.000 HIS 6 0.900 2.006 -6.609 0.736 -99.200 -91.000 TYR 10 0.840 2.368 2.744 1.585 -99.200 -91.000 HIS 13 0.900 2.178 10.315 6.332 -99.200 -91.000 HIS 14 0.900 7.197 7.308 -1.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A20 ASP 1 H 0.01 0.00 0.12 -0.55 8.40 7.98 1ze7A20 ASP 1 HA 0.09 0.02 0.20 -0.75 4.63 4.19 1ze7A20 ASP 1 HB2 0.02 -0.02 -0.03 -0.04 2.71 2.64 1ze7A20 ASP 1 HB3 0.04 0.04 -0.00 -0.04 2.70 2.74 1ze7A20 ALA 2 H 0.03 0.15 0.10 -0.55 8.40 8.13 1ze7A20 ALA 2 HA 0.01 0.14 0.42 -0.75 4.34 4.16 1ze7A20 ALA 2 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1ze7A20 GLU 3 H 0.05 0.05 -0.15 -0.55 8.60 8.01 1ze7A20 GLU 3 HA 0.04 0.17 0.54 -0.75 4.29 4.28 1ze7A20 GLU 3 HB2 0.06 -0.01 0.02 -0.04 2.09 2.12 1ze7A20 GLU 3 HB3 0.06 0.06 0.03 -0.04 1.99 2.09 1ze7A20 GLU 3 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 1ze7A20 GLU 3 HG3 0.03 -0.11 -0.02 -0.04 2.34 2.19 1ze7A20 PHE 4 H 0.18 -0.01 -0.43 -0.55 8.34 7.52 1ze7A20 PHE 4 HA -0.02 0.14 0.50 -0.75 4.62 4.49 1ze7A20 PHE 4 HB2 -0.02 -0.07 0.08 -0.04 3.15 3.10 1ze7A20 PHE 4 HB3 -0.03 0.09 0.17 -0.04 3.06 3.24 1ze7A20 PHE 4 HD2 -0.02 0.00 0.05 -0.04 7.28 7.27 1ze7A20 PHE 4 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 1ze7A20 PHE 4 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.27 1ze7A20 ARG 5 H -0.05 0.55 -0.41 -0.55 8.46 7.99 1ze7A20 ARG 5 HA -0.35 0.25 0.86 -0.75 4.34 4.35 1ze7A20 ARG 5 HB2 -0.06 0.17 -0.08 -0.04 1.90 1.89 1ze7A20 ARG 5 HB3 -0.13 -0.21 0.14 -0.04 1.80 1.56 1ze7A20 ARG 5 HG2 -0.14 -0.04 0.02 -0.04 1.67 1.48 1ze7A20 ARG 5 HG3 -0.06 0.20 -0.51 -0.04 1.67 1.26 1ze7A20 ARG 5 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1ze7A20 ARG 5 HD3 -0.02 0.13 0.04 -0.04 3.22 3.33 1ze7A20 HIS 6 H -0.30 0.21 0.15 -0.55 8.41 7.91 1ze7A20 HIS 6 HA -0.03 0.14 0.38 -0.75 4.63 4.37 1ze7A20 HIS 6 HB2 -0.03 0.01 0.06 -0.04 3.26 3.26 1ze7A20 HIS 6 HB3 0.02 0.06 0.08 -0.04 3.20 3.32 1ze7A20 HIS 6 HD2 -0.04 0.01 0.04 -0.04 6.97 6.94 1ze7A20 HIS 6 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.64 1ze7A20 ASP 7 H -0.01 0.05 -0.41 -0.55 8.40 7.49 1ze7A20 ASP 7 HA 0.08 0.10 0.32 -0.75 4.63 4.38 1ze7A20 ASP 7 HB2 -0.01 0.04 0.01 -0.04 2.71 2.71 1ze7A20 ASP 7 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1ze7A20 SER 8 H 0.03 0.39 -0.49 -0.55 8.46 7.84 1ze7A20 SER 8 HA 0.05 0.04 0.42 -0.75 4.49 4.24 1ze7A20 SER 8 HB2 0.03 -0.08 0.12 -0.04 3.95 3.99 1ze7A20 SER 8 HB3 0.02 0.20 0.24 -0.04 3.93 4.34 1ze7A20 GLY 9 H 0.10 0.42 -0.55 -0.55 8.43 7.85 1ze7A20 GLY 9 HA2 0.05 0.15 0.76 -0.51 4.01 4.46 1ze7A20 GLY 9 HA3 0.06 -0.04 0.32 -0.51 4.01 3.84 1ze7A20 TYR 10 H 0.16 0.48 -0.25 -0.55 8.29 8.14 1ze7A20 TYR 10 HA 0.02 0.09 0.90 -0.75 4.56 4.82 1ze7A20 TYR 10 HB2 0.04 0.09 -0.16 -0.04 3.06 2.99 1ze7A20 TYR 10 HB3 0.04 -0.00 0.17 -0.04 2.98 3.14 1ze7A20 TYR 10 HD2 0.04 0.00 -0.22 -0.04 7.15 6.93 1ze7A20 TYR 10 HE2 0.06 -0.00 0.00 -0.04 6.85 6.87 1ze7A20 GLU 11 H -0.14 0.12 0.08 -0.55 8.60 8.11 1ze7A20 GLU 11 HA 0.11 0.15 0.56 -0.75 4.29 4.36 1ze7A20 GLU 11 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1ze7A20 GLU 11 HB3 0.07 -0.02 -0.08 -0.04 1.99 1.92 1ze7A20 GLU 11 HG2 0.21 -0.04 0.01 -0.04 2.34 2.48 1ze7A20 GLU 11 HG3 0.09 0.03 0.02 -0.04 2.34 2.44 1ze7A20 VAL 12 H 0.13 0.15 0.10 -0.55 8.24 8.08 1ze7A20 VAL 12 HA 0.18 0.08 0.39 -0.75 4.13 4.02 1ze7A20 VAL 12 HB 0.01 -0.01 0.21 -0.04 2.12 2.29 1ze7A20 VAL 12 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1ze7A20 VAL 12 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 1ze7A20 HIS 13 H 0.23 0.27 0.18 -0.55 8.41 8.54 1ze7A20 HIS 13 HA 0.03 0.18 0.77 -0.75 4.63 4.86 1ze7A20 HIS 13 HB2 -0.02 -0.00 -0.00 -0.04 3.26 3.20 1ze7A20 HIS 13 HB3 0.02 0.00 -0.03 -0.04 3.20 3.15 1ze7A20 HIS 13 HD2 -0.01 -0.20 -0.68 -0.04 6.97 6.04 1ze7A20 HIS 13 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 1ze7A20 HIS 14 H 0.26 0.19 0.13 -0.55 8.41 8.44 1ze7A20 HIS 14 HA 0.09 0.16 0.92 -0.75 4.63 5.05 1ze7A20 HIS 14 HB2 0.06 -0.01 0.05 -0.04 3.26 3.31 1ze7A20 HIS 14 HB3 0.13 -0.01 0.17 -0.04 3.20 3.45 1ze7A20 HIS 14 HD2 0.14 -0.04 -0.29 -0.04 6.97 6.74 1ze7A20 HIS 14 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 1ze7A20 GLN 15 H -0.10 0.19 0.09 -0.55 8.47 8.10 1ze7A20 GLN 15 HA 0.06 0.04 0.36 -0.75 4.36 4.06 1ze7A20 GLN 15 HB2 -0.03 0.02 0.06 -0.04 2.15 2.17 1ze7A20 GLN 15 HB3 -0.08 -0.01 0.06 -0.04 2.02 1.94 1ze7A20 GLN 15 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 1ze7A20 GLN 15 HG3 -0.02 0.04 -0.13 -0.04 2.39 2.23 1ze7A20 GLN 15 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1ze7A20 GLN 15 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 1ze7A20 LYS 16 H 0.00 0.24 0.08 -0.55 8.42 8.18 1ze7A20 LYS 16 HA 0.04 0.21 0.56 -0.75 4.32 4.38 1ze7A20 LYS 16 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 1ze7A20 LYS 16 HB3 0.16 0.14 -0.24 -0.04 1.79 1.80 1ze7A20 LYS 16 HG2 -0.19 0.02 0.02 -0.04 1.46 1.27 1ze7A20 LYS 16 HG3 -0.12 -0.03 0.04 -0.04 1.46 1.31 1ze7A20 LYS 16 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.49 1ze7A20 LYS 16 HD3 -0.42 0.06 -0.03 -0.04 1.68 1.25 1ze7A20 LYS 16 HE2 -0.27 -0.03 -0.01 -0.04 2.99 2.63 1ze7A20 LYS 16 HE3 -0.42 -0.03 -0.05 -0.04 2.99 2.45