============================================================================= 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 3.934 -9.192 0.039 -99.200 -91.000 HIS 6 0.900 1.965 -7.228 3.543 -99.200 -91.000 TYR 10 0.840 1.362 2.847 1.129 -99.200 -91.000 HIS 13 0.900 2.129 10.154 6.845 -99.200 -91.000 HIS 14 0.900 6.317 6.376 -1.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A1 ASP 1 H 0.05 0.00 0.09 -0.55 8.40 7.99 1ze7A1 ASP 1 HA 0.17 0.05 0.08 -0.75 4.63 4.18 1ze7A1 ASP 1 HB2 0.06 0.00 -0.02 -0.04 2.71 2.71 1ze7A1 ASP 1 HB3 0.06 0.04 0.02 -0.04 2.70 2.78 1ze7A1 ALA 2 H 0.05 0.16 0.09 -0.55 8.40 8.15 1ze7A1 ALA 2 HA 0.02 0.13 0.55 -0.75 4.34 4.29 1ze7A1 ALA 2 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1ze7A1 GLU 3 H 0.07 0.10 -0.05 -0.55 8.60 8.17 1ze7A1 GLU 3 HA 0.06 0.17 0.54 -0.75 4.29 4.30 1ze7A1 GLU 3 HB2 0.07 0.02 -0.01 -0.04 2.09 2.14 1ze7A1 GLU 3 HB3 0.06 0.05 0.13 -0.04 1.99 2.19 1ze7A1 GLU 3 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1ze7A1 GLU 3 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.27 1ze7A1 PHE 4 H 0.17 0.07 -1.18 -0.55 8.34 6.85 1ze7A1 PHE 4 HA 0.07 0.21 0.63 -0.75 4.62 4.78 1ze7A1 PHE 4 HB2 0.05 -0.03 -0.30 -0.04 3.15 2.83 1ze7A1 PHE 4 HB3 0.07 -0.05 0.01 -0.04 3.06 3.05 1ze7A1 PHE 4 HD2 0.08 0.02 0.04 -0.04 7.28 7.38 1ze7A1 PHE 4 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 1ze7A1 PHE 4 HZ -0.13 -0.00 -0.02 -0.04 7.32 7.13 1ze7A1 ARG 5 H -0.02 0.18 -0.13 -0.55 8.46 7.94 1ze7A1 ARG 5 HA -0.02 0.08 0.47 -0.75 4.34 4.11 1ze7A1 ARG 5 HB2 -0.06 0.10 0.17 -0.04 1.90 2.07 1ze7A1 ARG 5 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.62 1ze7A1 ARG 5 HG2 -0.04 0.01 0.05 -0.04 1.67 1.64 1ze7A1 ARG 5 HG3 -0.05 -0.17 0.11 -0.04 1.67 1.53 1ze7A1 ARG 5 HD2 -0.00 0.17 0.20 -0.04 3.22 3.55 1ze7A1 ARG 5 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.22 1ze7A1 HIS 6 H -0.01 0.07 0.27 -0.55 8.41 8.20 1ze7A1 HIS 6 HA -0.13 0.17 0.69 -0.75 4.63 4.60 1ze7A1 HIS 6 HB2 -0.18 0.08 -0.00 -0.04 3.26 3.13 1ze7A1 HIS 6 HB3 -0.08 -0.01 0.13 -0.04 3.20 3.20 1ze7A1 HIS 6 HD2 -1.64 0.13 -0.36 -0.04 6.97 5.05 1ze7A1 HIS 6 HE1 -0.14 -0.03 -0.00 -0.04 7.75 7.54 1ze7A1 ASP 7 H -0.03 0.09 0.14 -0.55 8.40 8.06 1ze7A1 ASP 7 HA 0.05 0.15 0.35 -0.75 4.63 4.43 1ze7A1 ASP 7 HB2 -0.03 0.02 0.00 -0.04 2.71 2.67 1ze7A1 ASP 7 HB3 -0.05 0.08 0.10 -0.04 2.70 2.78 1ze7A1 SER 8 H -0.03 0.02 -0.48 -0.55 8.46 7.42 1ze7A1 SER 8 HA 0.01 0.09 0.37 -0.75 4.49 4.20 1ze7A1 SER 8 HB2 -0.05 0.05 -0.10 -0.04 3.95 3.81 1ze7A1 SER 8 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1ze7A1 GLY 9 H 0.07 0.41 -0.61 -0.55 8.43 7.75 1ze7A1 GLY 9 HA2 0.04 0.16 0.77 -0.51 4.01 4.47 1ze7A1 GLY 9 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1ze7A1 TYR 10 H 0.15 0.44 -0.17 -0.55 8.29 8.16 1ze7A1 TYR 10 HA 0.01 0.11 0.94 -0.75 4.56 4.87 1ze7A1 TYR 10 HB2 0.03 0.02 -0.12 -0.04 3.06 2.95 1ze7A1 TYR 10 HB3 0.02 0.07 0.16 -0.04 2.98 3.19 1ze7A1 TYR 10 HD2 0.05 -0.04 -0.30 -0.04 7.15 6.82 1ze7A1 TYR 10 HE2 0.10 0.03 -0.06 -0.04 6.85 6.88 1ze7A1 GLU 11 H -0.35 0.14 0.16 -0.55 8.60 8.01 1ze7A1 GLU 11 HA 0.05 0.23 0.82 -0.75 4.29 4.63 1ze7A1 GLU 11 HB2 -0.27 0.05 0.13 -0.04 2.09 1.96 1ze7A1 GLU 11 HB3 -0.23 -0.14 0.03 -0.04 1.99 1.60 1ze7A1 GLU 11 HG2 -0.06 0.07 -0.05 -0.04 2.34 2.25 1ze7A1 GLU 11 HG3 -0.26 0.04 0.00 -0.04 2.34 2.07 1ze7A1 VAL 12 H 0.18 0.19 0.14 -0.55 8.24 8.19 1ze7A1 VAL 12 HA 0.24 0.20 0.34 -0.75 4.13 4.16 1ze7A1 VAL 12 HB 0.12 0.02 0.11 -0.04 2.12 2.33 1ze7A1 VAL 12 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 1ze7A1 VAL 12 HG23 0.08 0.01 0.06 -0.04 0.95 1.05 1ze7A1 HIS 13 H 0.25 -0.05 -1.02 -0.55 8.41 7.04 1ze7A1 HIS 13 HA 0.02 0.09 0.45 -0.75 4.63 4.43 1ze7A1 HIS 13 HB2 -0.04 -0.01 0.01 -0.04 3.26 3.18 1ze7A1 HIS 13 HB3 -0.00 0.03 -0.01 -0.04 3.20 3.17 1ze7A1 HIS 13 HD2 -0.00 -0.18 -0.10 -0.04 6.97 6.64 1ze7A1 HIS 13 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1ze7A1 HIS 14 H 0.10 0.25 -0.08 -0.55 8.41 8.13 1ze7A1 HIS 14 HA 0.05 0.13 0.83 -0.75 4.63 4.89 1ze7A1 HIS 14 HB2 -0.04 -0.04 0.00 -0.04 3.26 3.14 1ze7A1 HIS 14 HB3 -0.10 0.02 0.06 -0.04 3.20 3.13 1ze7A1 HIS 14 HD2 0.20 -0.04 -0.08 -0.04 6.97 7.01 1ze7A1 HIS 14 HE1 0.04 -0.03 0.02 -0.04 7.75 7.74 1ze7A1 GLN 15 H -0.27 0.11 0.12 -0.55 8.47 7.88 1ze7A1 GLN 15 HA -0.03 0.08 0.35 -0.75 4.36 4.00 1ze7A1 GLN 15 HB2 -0.20 -0.02 0.11 -0.04 2.15 2.00 1ze7A1 GLN 15 HB3 -0.08 -0.00 0.00 -0.04 2.02 1.89 1ze7A1 GLN 15 HG2 -0.03 0.04 0.01 -0.04 2.40 2.39 1ze7A1 GLN 15 HG3 -0.04 0.03 0.08 -0.04 2.39 2.41 1ze7A1 GLN 15 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1ze7A1 GLN 15 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1ze7A1 LYS 16 H -0.01 0.15 0.08 -0.55 8.42 8.09 1ze7A1 LYS 16 HA -0.03 0.20 0.40 -0.75 4.32 4.13 1ze7A1 LYS 16 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1ze7A1 LYS 16 HB3 -0.12 -0.01 0.05 -0.04 1.79 1.67 1ze7A1 LYS 16 HG2 -0.50 0.02 -0.07 -0.04 1.46 0.87 1ze7A1 LYS 16 HG3 0.08 0.12 -0.03 -0.04 1.46 1.59 1ze7A1 LYS 16 HD2 -0.08 0.03 -0.05 -0.04 1.69 1.55 1ze7A1 LYS 16 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 1ze7A1 LYS 16 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 1ze7A1 LYS 16 HE3 -0.21 -0.02 -0.00 -0.04 2.99 2.71