============================================================================= 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 -3.442 3.816 -4.584 -99.200 -91.000 HIS 6 0.900 -9.415 3.534 2.253 -99.200 -91.000 TYR 10 0.840 -0.611 1.756 -0.168 -99.200 -91.000 HIS 13 0.900 -7.944 -2.124 1.972 -99.200 -91.000 HIS 14 0.900 -6.508 1.766 -1.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A7 ASP 1 H 0.24 0.00 0.19 -0.55 8.40 8.28 1ze9A7 ASP 1 HA 0.08 0.01 0.18 -0.75 4.63 4.14 1ze9A7 ASP 1 HB2 0.06 -0.13 0.10 -0.04 2.71 2.69 1ze9A7 ASP 1 HB3 0.07 0.07 0.08 -0.04 2.70 2.88 1ze9A7 ALA 2 H 0.05 0.20 0.07 -0.55 8.40 8.17 1ze9A7 ALA 2 HA 0.08 0.21 0.57 -0.75 4.34 4.45 1ze9A7 ALA 2 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1ze9A7 GLU 3 H 0.06 0.05 -0.58 -0.55 8.60 7.58 1ze9A7 GLU 3 HA -0.05 0.15 0.50 -0.75 4.29 4.14 1ze9A7 GLU 3 HB2 -0.24 0.05 -0.04 -0.04 2.09 1.82 1ze9A7 GLU 3 HB3 -0.19 0.04 0.05 -0.04 1.99 1.85 1ze9A7 GLU 3 HG2 -0.02 -0.14 -0.02 -0.04 2.34 2.13 1ze9A7 GLU 3 HG3 -0.07 0.07 -0.01 -0.04 2.34 2.29 1ze9A7 PHE 4 H 0.23 0.20 -0.32 -0.55 8.34 7.90 1ze9A7 PHE 4 HA -0.02 0.10 0.47 -0.75 4.62 4.41 1ze9A7 PHE 4 HB2 -0.02 0.12 0.16 -0.04 3.15 3.37 1ze9A7 PHE 4 HB3 -0.13 -0.04 0.08 -0.04 3.06 2.94 1ze9A7 PHE 4 HD2 -0.29 -0.00 -0.00 -0.04 7.28 6.94 1ze9A7 PHE 4 HE2 -0.06 0.10 0.06 -0.04 7.38 7.44 1ze9A7 PHE 4 HZ 0.15 -0.07 0.07 -0.04 7.32 7.42 1ze9A7 ARG 5 H -0.03 0.53 0.05 -0.55 8.46 8.45 1ze9A7 ARG 5 HA 0.05 0.15 0.59 -0.75 4.34 4.37 1ze9A7 ARG 5 HB2 -0.07 0.09 0.08 -0.04 1.90 1.96 1ze9A7 ARG 5 HB3 0.03 -0.00 0.01 -0.04 1.80 1.79 1ze9A7 ARG 5 HG2 0.02 0.08 -0.02 -0.04 1.67 1.71 1ze9A7 ARG 5 HG3 0.02 -0.00 0.03 -0.04 1.67 1.67 1ze9A7 ARG 5 HD2 0.04 -0.00 0.05 -0.04 3.22 3.27 1ze9A7 ARG 5 HD3 0.07 -0.04 0.17 -0.04 3.22 3.39 1ze9A7 HIS 6 H -0.09 0.07 -0.35 -0.55 8.41 7.49 1ze9A7 HIS 6 HA 0.02 0.24 0.80 -0.75 4.63 4.94 1ze9A7 HIS 6 HB2 -0.14 -0.05 0.04 -0.04 3.26 3.07 1ze9A7 HIS 6 HB3 0.01 0.25 0.10 -0.04 3.20 3.52 1ze9A7 HIS 6 HD2 0.07 0.19 -0.43 -0.04 6.97 6.76 1ze9A7 HIS 6 HE1 0.12 -0.00 -0.04 -0.04 7.75 7.79 1ze9A7 ASP 7 H 0.07 0.30 -0.55 -0.55 8.40 7.68 1ze9A7 ASP 7 HA 0.04 0.06 0.29 -0.75 4.63 4.26 1ze9A7 ASP 7 HB2 0.02 -0.00 -0.00 -0.04 2.71 2.68 1ze9A7 ASP 7 HB3 0.04 0.09 0.10 -0.04 2.70 2.89 1ze9A7 SER 8 H 0.06 0.11 -0.40 -0.55 8.46 7.68 1ze9A7 SER 8 HA 0.03 0.18 0.62 -0.75 4.49 4.56 1ze9A7 SER 8 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 1ze9A7 SER 8 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1ze9A7 GLY 9 H 0.06 0.34 -0.94 -0.55 8.43 7.35 1ze9A7 GLY 9 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 1ze9A7 GLY 9 HA3 0.02 0.01 0.33 -0.51 4.01 3.85 1ze9A7 TYR 10 H 0.16 0.11 0.06 -0.55 8.29 8.08 1ze9A7 TYR 10 HA 0.01 0.05 0.54 -0.75 4.56 4.40 1ze9A7 TYR 10 HB2 -0.02 0.03 0.14 -0.04 3.06 3.17 1ze9A7 TYR 10 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 1ze9A7 TYR 10 HD2 -0.03 0.00 -0.20 -0.04 7.15 6.88 1ze9A7 TYR 10 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 1ze9A7 GLU 11 H -0.14 0.10 0.18 -0.55 8.60 8.19 1ze9A7 GLU 11 HA 0.08 0.29 0.91 -0.75 4.29 4.81 1ze9A7 GLU 11 HB2 -0.45 -0.17 0.06 -0.04 2.09 1.49 1ze9A7 GLU 11 HB3 -0.11 0.03 0.12 -0.04 1.99 2.00 1ze9A7 GLU 11 HG2 -0.10 0.02 -0.07 -0.04 2.34 2.14 1ze9A7 GLU 11 HG3 -0.03 0.13 -0.56 -0.04 2.34 1.84 1ze9A7 VAL 12 H -0.05 0.18 0.16 -0.55 8.24 7.98 1ze9A7 VAL 12 HA 0.12 0.16 0.30 -0.75 4.13 3.96 1ze9A7 VAL 12 HB 0.04 0.04 0.11 -0.04 2.12 2.27 1ze9A7 VAL 12 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 1ze9A7 VAL 12 HG23 0.06 0.02 -0.02 -0.04 0.95 0.96 1ze9A7 HIS 13 H -0.14 0.07 -0.01 -0.55 8.41 7.78 1ze9A7 HIS 13 HA 0.01 0.13 0.31 -0.75 4.63 4.33 1ze9A7 HIS 13 HB2 -0.03 0.06 0.10 -0.04 3.26 3.36 1ze9A7 HIS 13 HB3 0.01 -0.01 0.10 -0.04 3.20 3.26 1ze9A7 HIS 13 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1ze9A7 HIS 13 HE1 0.37 0.01 -0.07 -0.04 7.75 8.02 1ze9A7 HIS 14 H 0.03 0.15 -1.06 -0.55 8.41 6.98 1ze9A7 HIS 14 HA 0.01 0.19 0.46 -0.75 4.63 4.54 1ze9A7 HIS 14 HB2 -0.20 -0.13 -0.03 -0.04 3.26 2.86 1ze9A7 HIS 14 HB3 -0.65 0.05 0.08 -0.04 3.20 2.63 1ze9A7 HIS 14 HD2 -0.78 -0.01 0.02 -0.04 6.97 6.16 1ze9A7 HIS 14 HE1 -0.56 -0.05 0.05 -0.04 7.75 7.15 1ze9A7 GLN 15 H 0.14 0.36 -0.50 -0.55 8.47 7.92 1ze9A7 GLN 15 HA 0.37 0.04 0.58 -0.75 4.36 4.59 1ze9A7 GLN 15 HB2 0.17 0.19 0.18 -0.04 2.15 2.65 1ze9A7 GLN 15 HB3 0.11 -0.01 0.20 -0.04 2.02 2.28 1ze9A7 GLN 15 HG2 0.20 -0.01 0.03 -0.04 2.40 2.58 1ze9A7 GLN 15 HG3 0.11 -0.02 0.03 -0.04 2.39 2.48 1ze9A7 GLN 15 HE21 0.07 0.01 -0.00 -0.04 6.97 7.01 1ze9A7 GLN 15 HE22 0.07 -0.02 -0.07 -0.04 7.69 7.63 1ze9A7 LYS 16 H 0.31 0.39 0.10 -0.55 8.42 8.67 1ze9A7 LYS 16 HA 0.08 0.22 0.58 -0.75 4.32 4.44 1ze9A7 LYS 16 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 1ze9A7 LYS 16 HB3 -0.05 0.09 -0.25 -0.04 1.79 1.54 1ze9A7 LYS 16 HG2 -0.18 0.08 -0.20 -0.04 1.46 1.11 1ze9A7 LYS 16 HG3 -0.22 -0.01 0.01 -0.04 1.46 1.19 1ze9A7 LYS 16 HD2 -0.27 0.04 -0.07 -0.04 1.69 1.34 1ze9A7 LYS 16 HD3 -0.58 -0.04 -0.11 -0.04 1.68 0.91 1ze9A7 LYS 16 HE2 -0.09 0.04 -0.01 -0.04 2.99 2.88 1ze9A7 LYS 16 HE3 -0.18 -0.05 -0.03 -0.04 2.99 2.69