============================================================================= 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 -3.192 4.842 -4.605 -99.200 -91.000 HIS 6 0.900 -9.503 3.560 2.333 -99.200 -91.000 TYR 10 0.840 -0.967 2.074 -0.385 -99.200 -91.000 HIS 13 0.900 -8.021 -1.988 1.852 -99.200 -91.000 HIS 14 0.900 -6.392 1.914 -1.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze9A18 ASP 1 H 0.07 0.00 0.06 -0.55 8.40 7.98 1ze9A18 ASP 1 HA 0.03 0.02 0.13 -0.75 4.63 4.06 1ze9A18 ASP 1 HB2 0.08 -0.12 -0.05 -0.04 2.71 2.58 1ze9A18 ASP 1 HB3 0.03 -0.07 0.10 -0.04 2.70 2.73 1ze9A18 ALA 2 H 0.00 0.17 0.08 -0.55 8.40 8.10 1ze9A18 ALA 2 HA -0.02 0.14 0.42 -0.75 4.34 4.12 1ze9A18 ALA 2 HB3 -0.03 0.03 0.07 -0.04 1.41 1.43 1ze9A18 GLU 3 H -0.01 -0.01 -0.27 -0.55 8.60 7.76 1ze9A18 GLU 3 HA -0.18 0.12 0.38 -0.75 4.29 3.86 1ze9A18 GLU 3 HB2 0.01 -0.09 0.04 -0.04 2.09 2.02 1ze9A18 GLU 3 HB3 -0.03 0.05 -0.11 -0.04 1.99 1.86 1ze9A18 GLU 3 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.22 1ze9A18 GLU 3 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1ze9A18 PHE 4 H 0.08 0.17 -0.61 -0.55 8.34 7.42 1ze9A18 PHE 4 HA 0.04 0.18 0.65 -0.75 4.62 4.73 1ze9A18 PHE 4 HB2 -0.04 -0.06 0.02 -0.04 3.15 3.02 1ze9A18 PHE 4 HB3 -0.18 -0.08 -0.00 -0.04 3.06 2.76 1ze9A18 PHE 4 HD2 -0.35 -0.08 -0.11 -0.04 7.28 6.70 1ze9A18 PHE 4 HE2 0.07 0.05 -0.01 -0.04 7.38 7.45 1ze9A18 PHE 4 HZ 0.16 -0.03 -0.00 -0.04 7.32 7.41 1ze9A18 ARG 5 H 0.00 0.25 -0.05 -0.55 8.46 8.10 1ze9A18 ARG 5 HA -0.00 0.18 0.37 -0.75 4.34 4.14 1ze9A18 ARG 5 HB2 -0.28 0.01 0.08 -0.04 1.90 1.67 1ze9A18 ARG 5 HB3 -0.22 0.01 -0.04 -0.04 1.80 1.50 1ze9A18 ARG 5 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 1ze9A18 ARG 5 HG3 -0.07 0.01 0.03 -0.04 1.67 1.60 1ze9A18 ARG 5 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1ze9A18 ARG 5 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 1ze9A18 HIS 6 H -0.14 0.05 -0.53 -0.55 8.41 7.24 1ze9A18 HIS 6 HA 0.01 0.23 0.77 -0.75 4.63 4.90 1ze9A18 HIS 6 HB2 -0.03 -0.04 0.01 -0.04 3.26 3.16 1ze9A18 HIS 6 HB3 0.02 0.16 0.02 -0.04 3.20 3.36 1ze9A18 HIS 6 HD2 0.07 0.22 -0.39 -0.04 6.97 6.83 1ze9A18 HIS 6 HE1 0.12 0.01 -0.06 -0.04 7.75 7.77 1ze9A18 ASP 7 H 0.03 0.43 -0.34 -0.55 8.40 7.97 1ze9A18 ASP 7 HA -0.12 0.06 0.37 -0.75 4.63 4.19 1ze9A18 ASP 7 HB2 0.03 0.14 0.13 -0.04 2.71 2.97 1ze9A18 ASP 7 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1ze9A18 SER 8 H 0.03 0.14 -0.18 -0.55 8.46 7.91 1ze9A18 SER 8 HA 0.01 0.14 0.56 -0.75 4.49 4.45 1ze9A18 SER 8 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 1ze9A18 SER 8 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1ze9A18 GLY 9 H 0.03 0.35 -1.18 -0.55 8.43 7.09 1ze9A18 GLY 9 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 1ze9A18 GLY 9 HA3 0.02 0.01 0.33 -0.51 4.01 3.87 1ze9A18 TYR 10 H 0.13 0.10 0.11 -0.55 8.29 8.07 1ze9A18 TYR 10 HA -0.03 0.08 0.45 -0.75 4.56 4.30 1ze9A18 TYR 10 HB2 -0.09 0.05 0.20 -0.04 3.06 3.17 1ze9A18 TYR 10 HB3 -0.05 -0.03 0.06 -0.04 2.98 2.92 1ze9A18 TYR 10 HD2 -0.12 0.06 -0.06 -0.04 7.15 6.98 1ze9A18 TYR 10 HE2 -0.11 -0.04 -0.18 -0.04 6.85 6.48 1ze9A18 GLU 11 H -0.04 0.11 0.18 -0.55 8.60 8.30 1ze9A18 GLU 11 HA 0.06 0.28 0.89 -0.75 4.29 4.77 1ze9A18 GLU 11 HB2 -0.43 -0.17 0.08 -0.04 2.09 1.53 1ze9A18 GLU 11 HB3 -0.11 0.03 0.14 -0.04 1.99 2.01 1ze9A18 GLU 11 HG2 -0.11 0.01 -0.07 -0.04 2.34 2.14 1ze9A18 GLU 11 HG3 -0.03 0.16 -0.61 -0.04 2.34 1.82 1ze9A18 VAL 12 H -0.05 0.18 0.18 -0.55 8.24 8.00 1ze9A18 VAL 12 HA 0.11 0.15 0.35 -0.75 4.13 3.98 1ze9A18 VAL 12 HB 0.03 0.04 0.12 -0.04 2.12 2.27 1ze9A18 VAL 12 HG13 0.03 -0.01 0.08 -0.04 0.97 1.02 1ze9A18 VAL 12 HG23 0.06 0.02 -0.00 -0.04 0.95 0.98 1ze9A18 HIS 13 H -0.11 0.07 0.01 -0.55 8.41 7.84 1ze9A18 HIS 13 HA 0.04 0.13 0.34 -0.75 4.63 4.39 1ze9A18 HIS 13 HB2 -0.00 0.06 0.12 -0.04 3.26 3.41 1ze9A18 HIS 13 HB3 0.03 -0.02 0.11 -0.04 3.20 3.28 1ze9A18 HIS 13 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 1ze9A18 HIS 13 HE1 0.43 0.00 -0.09 -0.04 7.75 8.05 1ze9A18 HIS 14 H 0.11 0.08 -1.03 -0.55 8.41 7.03 1ze9A18 HIS 14 HA 0.13 0.20 0.57 -0.75 4.63 4.77 1ze9A18 HIS 14 HB2 -0.14 -0.16 -0.03 -0.04 3.26 2.89 1ze9A18 HIS 14 HB3 -0.69 0.04 0.02 -0.04 3.20 2.53 1ze9A18 HIS 14 HD2 -0.11 0.06 0.10 -0.04 6.97 6.97 1ze9A18 HIS 14 HE1 -0.39 -0.15 -0.03 -0.04 7.75 7.13 1ze9A18 GLN 15 H 0.22 0.43 -0.28 -0.55 8.47 8.30 1ze9A18 GLN 15 HA 0.45 -0.02 0.49 -0.75 4.36 4.53 1ze9A18 GLN 15 HB2 0.19 0.01 0.18 -0.04 2.15 2.49 1ze9A18 GLN 15 HB3 0.14 0.06 0.12 -0.04 2.02 2.30 1ze9A18 GLN 15 HG2 0.09 -0.01 0.00 -0.04 2.40 2.44 1ze9A18 GLN 15 HG3 0.11 -0.03 -0.17 -0.04 2.39 2.25 1ze9A18 GLN 15 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 1ze9A18 GLN 15 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.61 1ze9A18 LYS 16 H 0.25 0.08 0.11 -0.55 8.42 8.30 1ze9A18 LYS 16 HA 0.10 0.28 0.75 -0.75 4.32 4.68 1ze9A18 LYS 16 HB2 0.22 -0.02 0.09 -0.04 1.87 2.11 1ze9A18 LYS 16 HB3 0.10 -0.02 0.06 -0.04 1.79 1.89 1ze9A18 LYS 16 HG2 0.05 0.04 -0.13 -0.04 1.46 1.38 1ze9A18 LYS 16 HG3 0.22 0.21 -0.32 -0.04 1.46 1.53 1ze9A18 LYS 16 HD2 0.17 -0.05 0.01 -0.04 1.69 1.77 1ze9A18 LYS 16 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 1ze9A18 LYS 16 HE2 -0.19 -0.03 0.01 -0.04 2.99 2.74 1ze9A18 LYS 16 HE3 -0.15 0.07 0.03 -0.04 2.99 2.90