============================================================================= 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 -8.292 1.213 -6.989 -99.200 -91.000 HIS 6 0.900 -8.557 -4.517 2.231 -99.200 -91.000 TYR 10 0.840 1.772 2.853 1.365 -99.200 -91.000 HIS 13 0.900 1.705 10.158 6.550 -99.200 -91.000 HIS 14 0.900 6.395 6.530 -1.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A10 ASP 1 H -0.01 0.00 0.13 -0.55 8.40 7.97 1ze7A10 ASP 1 HA -0.01 -0.05 0.15 -0.75 4.63 3.96 1ze7A10 ASP 1 HB2 -0.01 -0.00 0.04 -0.04 2.71 2.69 1ze7A10 ASP 1 HB3 -0.02 0.07 -0.07 -0.04 2.70 2.64 1ze7A10 ALA 2 H 0.00 0.12 0.12 -0.55 8.40 8.09 1ze7A10 ALA 2 HA -0.00 0.24 0.82 -0.75 4.34 4.64 1ze7A10 ALA 2 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1ze7A10 GLU 3 H -0.00 0.20 0.15 -0.55 8.60 8.41 1ze7A10 GLU 3 HA -0.09 0.17 0.51 -0.75 4.29 4.12 1ze7A10 GLU 3 HB2 -0.07 -0.02 0.09 -0.04 2.09 2.06 1ze7A10 GLU 3 HB3 -0.19 0.05 0.16 -0.04 1.99 1.96 1ze7A10 GLU 3 HG2 -0.12 0.05 -0.02 -0.04 2.34 2.21 1ze7A10 GLU 3 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.29 1ze7A10 PHE 4 H 0.14 -0.06 -0.68 -0.55 8.34 7.18 1ze7A10 PHE 4 HA -0.05 0.17 0.50 -0.75 4.62 4.49 1ze7A10 PHE 4 HB2 -0.03 -0.09 0.03 -0.04 3.15 3.02 1ze7A10 PHE 4 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.91 1ze7A10 PHE 4 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.19 1ze7A10 PHE 4 HE2 -0.01 0.00 0.00 -0.04 7.38 7.34 1ze7A10 PHE 4 HZ -0.00 0.00 0.00 -0.04 7.32 7.28 1ze7A10 ARG 5 H 0.00 0.12 -0.51 -0.55 8.46 7.53 1ze7A10 ARG 5 HA 0.06 0.03 0.35 -0.75 4.34 4.02 1ze7A10 ARG 5 HB2 -0.12 0.03 -0.06 -0.04 1.90 1.70 1ze7A10 ARG 5 HB3 -0.27 0.02 -0.00 -0.04 1.80 1.51 1ze7A10 ARG 5 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 1ze7A10 ARG 5 HG3 -0.06 0.01 0.02 -0.04 1.67 1.61 1ze7A10 ARG 5 HD2 -0.03 0.02 0.03 -0.04 3.22 3.20 1ze7A10 ARG 5 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 1ze7A10 HIS 6 H -0.04 0.07 0.10 -0.55 8.41 7.99 1ze7A10 HIS 6 HA -0.04 0.07 0.42 -0.75 4.63 4.33 1ze7A10 HIS 6 HB2 -0.01 0.07 -0.04 -0.04 3.26 3.24 1ze7A10 HIS 6 HB3 -0.01 0.02 0.09 -0.04 3.20 3.26 1ze7A10 HIS 6 HD2 0.00 0.03 -0.11 -0.04 6.97 6.85 1ze7A10 HIS 6 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1ze7A10 ASP 7 H -0.00 0.15 0.18 -0.55 8.40 8.18 1ze7A10 ASP 7 HA -0.03 0.01 0.36 -0.75 4.63 4.22 1ze7A10 ASP 7 HB2 0.02 -0.02 0.21 -0.04 2.71 2.88 1ze7A10 ASP 7 HB3 0.06 0.04 0.07 -0.04 2.70 2.84 1ze7A10 SER 8 H -0.01 0.13 0.23 -0.55 8.46 8.27 1ze7A10 SER 8 HA 0.05 0.22 0.87 -0.75 4.49 4.87 1ze7A10 SER 8 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 1ze7A10 SER 8 HB3 0.15 0.02 -0.06 -0.04 3.93 4.00 1ze7A10 GLY 9 H 0.05 -0.01 0.07 -0.55 8.43 8.00 1ze7A10 GLY 9 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 1ze7A10 GLY 9 HA3 0.04 0.07 0.40 -0.51 4.01 4.01 1ze7A10 TYR 10 H 0.08 0.23 0.06 -0.55 8.29 8.11 1ze7A10 TYR 10 HA -0.02 0.13 0.71 -0.75 4.56 4.62 1ze7A10 TYR 10 HB2 -0.03 0.06 -0.31 -0.04 3.06 2.74 1ze7A10 TYR 10 HB3 -0.04 -0.06 -0.03 -0.04 2.98 2.81 1ze7A10 TYR 10 HD2 -0.02 -0.04 -0.19 -0.04 7.15 6.85 1ze7A10 TYR 10 HE2 0.02 0.08 -0.03 -0.04 6.85 6.88 1ze7A10 GLU 11 H -0.59 0.16 0.16 -0.55 8.60 7.79 1ze7A10 GLU 11 HA -0.24 0.19 0.76 -0.75 4.29 4.26 1ze7A10 GLU 11 HB2 -0.32 0.04 0.16 -0.04 2.09 1.92 1ze7A10 GLU 11 HB3 -0.71 -0.14 0.04 -0.04 1.99 1.15 1ze7A10 GLU 11 HG2 -0.19 0.02 -0.08 -0.04 2.34 2.05 1ze7A10 GLU 11 HG3 -0.18 0.04 0.01 -0.04 2.34 2.17 1ze7A10 VAL 12 H -0.26 0.18 0.14 -0.55 8.24 7.75 1ze7A10 VAL 12 HA 0.07 0.21 0.33 -0.75 4.13 3.98 1ze7A10 VAL 12 HB -0.02 0.01 0.10 -0.04 2.12 2.16 1ze7A10 VAL 12 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1ze7A10 VAL 12 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1ze7A10 HIS 13 H -0.31 -0.10 -0.88 -0.55 8.41 6.58 1ze7A10 HIS 13 HA 0.01 0.11 0.52 -0.75 4.63 4.51 1ze7A10 HIS 13 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.18 1ze7A10 HIS 13 HB3 -0.01 0.03 -0.00 -0.04 3.20 3.18 1ze7A10 HIS 13 HD2 -0.05 0.02 0.00 -0.04 6.97 6.89 1ze7A10 HIS 13 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 1ze7A10 HIS 14 H 0.05 0.10 -0.03 -0.55 8.41 7.98 1ze7A10 HIS 14 HA 0.05 0.06 0.61 -0.75 4.63 4.60 1ze7A10 HIS 14 HB2 -0.02 -0.06 0.07 -0.04 3.26 3.21 1ze7A10 HIS 14 HB3 -0.07 0.01 0.11 -0.04 3.20 3.21 1ze7A10 HIS 14 HD2 0.18 -0.06 -0.02 -0.04 6.97 7.03 1ze7A10 HIS 14 HE1 0.04 -0.04 0.02 -0.04 7.75 7.73 1ze7A10 GLN 15 H -0.01 0.06 0.16 -0.55 8.47 8.13 1ze7A10 GLN 15 HA -0.02 0.10 0.33 -0.75 4.36 4.02 1ze7A10 GLN 15 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 1ze7A10 GLN 15 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1ze7A10 GLN 15 HG2 -0.12 -0.06 0.11 -0.04 2.40 2.29 1ze7A10 GLN 15 HG3 -0.16 -0.00 -0.17 -0.04 2.39 2.02 1ze7A10 GLN 15 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1ze7A10 GLN 15 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ze7A10 LYS 16 H -0.06 0.24 0.06 -0.55 8.42 8.10 1ze7A10 LYS 16 HA -0.15 0.21 0.58 -0.75 4.32 4.20 1ze7A10 LYS 16 HB2 -0.27 -0.03 0.05 -0.04 1.87 1.57 1ze7A10 LYS 16 HB3 -0.24 0.14 -0.23 -0.04 1.79 1.43 1ze7A10 LYS 16 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1ze7A10 LYS 16 HG3 -0.13 -0.04 0.03 -0.04 1.46 1.28 1ze7A10 LYS 16 HD2 -0.37 0.00 0.04 -0.04 1.69 1.32 1ze7A10 LYS 16 HD3 -0.36 -0.00 -0.05 -0.04 1.68 1.22 1ze7A10 LYS 16 HE2 -0.11 -0.06 -0.01 -0.04 2.99 2.77 1ze7A10 LYS 16 HE3 -0.17 -0.04 0.01 -0.04 2.99 2.75