============================================================================= 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 -3.550 4.072 -4.514 -99.200 -91.000 HIS 6 0.900 -9.437 3.463 2.317 -99.200 -91.000 TYR 10 0.840 -0.883 1.939 -0.456 -99.200 -91.000 HIS 13 0.900 -7.959 -2.102 1.916 -99.200 -91.000 HIS 14 0.900 -6.569 1.751 -1.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A19 ASP 1 H 0.04 0.00 0.09 -0.55 8.40 7.98 1ze9A19 ASP 1 HA 0.05 0.11 0.05 -0.75 4.63 4.10 1ze9A19 ASP 1 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 1ze9A19 ASP 1 HB3 0.03 0.02 -0.03 -0.04 2.70 2.67 1ze9A19 ALA 2 H 0.02 0.12 0.08 -0.55 8.40 8.08 1ze9A19 ALA 2 HA -0.01 0.18 0.53 -0.75 4.34 4.29 1ze9A19 ALA 2 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1ze9A19 GLU 3 H 0.01 0.04 0.02 -0.55 8.60 8.12 1ze9A19 GLU 3 HA -0.15 0.19 0.50 -0.75 4.29 4.08 1ze9A19 GLU 3 HB2 -0.24 0.07 0.04 -0.04 2.09 1.92 1ze9A19 GLU 3 HB3 -0.06 0.01 0.06 -0.04 1.99 1.96 1ze9A19 GLU 3 HG2 0.06 -0.12 0.08 -0.04 2.34 2.33 1ze9A19 GLU 3 HG3 0.22 0.04 -0.10 -0.04 2.34 2.46 1ze9A19 PHE 4 H 0.08 0.00 -0.51 -0.55 8.34 7.35 1ze9A19 PHE 4 HA -0.08 0.19 0.65 -0.75 4.62 4.62 1ze9A19 PHE 4 HB2 -0.04 -0.04 -0.01 -0.04 3.15 3.02 1ze9A19 PHE 4 HB3 -0.15 -0.03 -0.03 -0.04 3.06 2.81 1ze9A19 PHE 4 HD2 -0.47 -0.09 -0.12 -0.04 7.28 6.56 1ze9A19 PHE 4 HE2 -0.11 0.03 -0.04 -0.04 7.38 7.23 1ze9A19 PHE 4 HZ 0.18 0.05 -0.00 -0.04 7.32 7.50 1ze9A19 ARG 5 H -0.03 0.25 -0.15 -0.55 8.46 7.97 1ze9A19 ARG 5 HA 0.04 0.17 0.55 -0.75 4.34 4.34 1ze9A19 ARG 5 HB2 -0.04 0.14 0.10 -0.04 1.90 2.06 1ze9A19 ARG 5 HB3 -0.20 -0.03 0.01 -0.04 1.80 1.54 1ze9A19 ARG 5 HG2 0.06 -0.00 0.01 -0.04 1.67 1.69 1ze9A19 ARG 5 HG3 0.14 -0.04 -0.04 -0.04 1.67 1.69 1ze9A19 ARG 5 HD2 0.02 0.17 0.09 -0.04 3.22 3.46 1ze9A19 ARG 5 HD3 0.04 -0.03 0.05 -0.04 3.22 3.24 1ze9A19 HIS 6 H -0.10 0.08 -0.31 -0.55 8.41 7.54 1ze9A19 HIS 6 HA 0.03 0.21 0.68 -0.75 4.63 4.79 1ze9A19 HIS 6 HB2 -0.03 -0.05 0.03 -0.04 3.26 3.18 1ze9A19 HIS 6 HB3 0.04 0.24 0.06 -0.04 3.20 3.50 1ze9A19 HIS 6 HD2 0.08 0.09 -0.40 -0.04 6.97 6.70 1ze9A19 HIS 6 HE1 0.12 0.01 -0.04 -0.04 7.75 7.79 1ze9A19 ASP 7 H 0.06 0.36 -0.73 -0.55 8.40 7.55 1ze9A19 ASP 7 HA -0.04 0.06 0.27 -0.75 4.63 4.17 1ze9A19 ASP 7 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1ze9A19 ASP 7 HB3 0.03 0.14 0.07 -0.04 2.70 2.90 1ze9A19 SER 8 H 0.05 0.15 -0.20 -0.55 8.46 7.91 1ze9A19 SER 8 HA 0.02 0.16 0.58 -0.75 4.49 4.50 1ze9A19 SER 8 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1ze9A19 SER 8 HB3 0.03 0.02 0.07 -0.04 3.93 4.00 1ze9A19 GLY 9 H 0.05 0.32 -1.19 -0.55 8.43 7.07 1ze9A19 GLY 9 HA2 0.03 0.05 0.30 -0.51 4.01 3.89 1ze9A19 GLY 9 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 1ze9A19 TYR 10 H 0.14 0.12 0.07 -0.55 8.29 8.07 1ze9A19 TYR 10 HA -0.00 0.06 0.53 -0.75 4.56 4.40 1ze9A19 TYR 10 HB2 -0.09 0.06 0.16 -0.04 3.06 3.15 1ze9A19 TYR 10 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.95 1ze9A19 TYR 10 HD2 -0.14 0.03 -0.13 -0.04 7.15 6.87 1ze9A19 TYR 10 HE2 -0.23 -0.02 -0.08 -0.04 6.85 6.47 1ze9A19 GLU 11 H -0.08 0.09 0.18 -0.55 8.60 8.24 1ze9A19 GLU 11 HA 0.07 0.30 0.91 -0.75 4.29 4.81 1ze9A19 GLU 11 HB2 -0.43 -0.19 0.09 -0.04 2.09 1.52 1ze9A19 GLU 11 HB3 -0.10 0.04 0.14 -0.04 1.99 2.03 1ze9A19 GLU 11 HG2 -0.09 0.02 -0.08 -0.04 2.34 2.16 1ze9A19 GLU 11 HG3 -0.02 0.13 -0.63 -0.04 2.34 1.78 1ze9A19 VAL 12 H -0.06 0.20 0.19 -0.55 8.24 8.02 1ze9A19 VAL 12 HA 0.11 0.18 0.35 -0.75 4.13 4.01 1ze9A19 VAL 12 HB 0.04 0.06 0.12 -0.04 2.12 2.29 1ze9A19 VAL 12 HG13 0.02 0.01 0.09 -0.04 0.97 1.06 1ze9A19 VAL 12 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 1ze9A19 HIS 13 H -0.13 0.10 0.04 -0.55 8.41 7.88 1ze9A19 HIS 13 HA 0.03 0.13 0.34 -0.75 4.63 4.38 1ze9A19 HIS 13 HB2 -0.02 0.08 0.11 -0.04 3.26 3.40 1ze9A19 HIS 13 HB3 0.02 -0.00 0.12 -0.04 3.20 3.29 1ze9A19 HIS 13 HD2 0.03 0.02 0.02 -0.04 6.97 7.00 1ze9A19 HIS 13 HE1 0.39 0.02 -0.06 -0.04 7.75 8.05 1ze9A19 HIS 14 H 0.03 0.05 -0.87 -0.55 8.41 7.08 1ze9A19 HIS 14 HA 0.10 0.19 0.57 -0.75 4.63 4.74 1ze9A19 HIS 14 HB2 -0.18 -0.16 0.00 -0.04 3.26 2.88 1ze9A19 HIS 14 HB3 -0.65 0.08 -0.03 -0.04 3.20 2.56 1ze9A19 HIS 14 HD2 -0.32 0.06 0.11 -0.04 6.97 6.78 1ze9A19 HIS 14 HE1 -0.46 -0.14 -0.02 -0.04 7.75 7.09 1ze9A19 GLN 15 H 0.23 0.28 -0.20 -0.55 8.47 8.23 1ze9A19 GLN 15 HA 0.49 0.07 0.52 -0.75 4.36 4.69 1ze9A19 GLN 15 HB2 0.31 -0.00 0.15 -0.04 2.15 2.56 1ze9A19 GLN 15 HB3 0.17 0.09 0.14 -0.04 2.02 2.37 1ze9A19 GLN 15 HG2 0.17 0.00 0.10 -0.04 2.40 2.63 1ze9A19 GLN 15 HG3 0.10 -0.03 0.02 -0.04 2.39 2.43 1ze9A19 GLN 15 HE21 0.11 0.01 -0.02 -0.04 6.97 7.02 1ze9A19 GLN 15 HE22 0.07 -0.02 -0.10 -0.04 7.69 7.60 1ze9A19 LYS 16 H 0.13 0.19 -0.32 -0.55 8.42 7.87 1ze9A19 LYS 16 HA 0.08 0.23 0.65 -0.75 4.32 4.52 1ze9A19 LYS 16 HB2 0.06 0.02 0.04 -0.04 1.87 1.94 1ze9A19 LYS 16 HB3 0.04 -0.00 0.04 -0.04 1.79 1.83 1ze9A19 LYS 16 HG2 0.06 0.05 -0.12 -0.04 1.46 1.41 1ze9A19 LYS 16 HG3 0.08 -0.04 -0.18 -0.04 1.46 1.28 1ze9A19 LYS 16 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1ze9A19 LYS 16 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 1ze9A19 LYS 16 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1ze9A19 LYS 16 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97