============================================================================= 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 -13.399 -4.972 0.943 -99.200 -91.000 HIS 6 0.900 -9.836 -3.163 4.429 -99.200 -91.000 TYR 10 0.840 1.054 2.880 1.315 -99.200 -91.000 HIS 13 0.900 1.991 10.532 6.407 -99.200 -91.000 HIS 14 0.900 6.312 6.075 -1.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze7A7 ASP 1 H -0.02 0.00 0.01 -0.55 8.40 7.85 1ze7A7 ASP 1 HA -0.02 -0.08 0.18 -0.75 4.63 3.95 1ze7A7 ASP 1 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.68 1ze7A7 ASP 1 HB3 -0.07 0.10 0.04 -0.04 2.70 2.72 1ze7A7 ALA 2 H -0.00 0.09 0.10 -0.55 8.40 8.05 1ze7A7 ALA 2 HA 0.01 0.09 0.49 -0.75 4.34 4.17 1ze7A7 ALA 2 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 1ze7A7 GLU 3 H 0.01 0.01 -0.08 -0.55 8.60 8.00 1ze7A7 GLU 3 HA 0.05 0.19 0.88 -0.75 4.29 4.66 1ze7A7 GLU 3 HB2 0.05 -0.08 0.05 -0.04 2.09 2.08 1ze7A7 GLU 3 HB3 0.08 0.14 -0.06 -0.04 1.99 2.11 1ze7A7 GLU 3 HG2 0.07 0.02 0.02 -0.04 2.34 2.42 1ze7A7 GLU 3 HG3 0.10 -0.00 0.01 -0.04 2.34 2.40 1ze7A7 PHE 4 H 0.08 0.08 0.09 -0.55 8.34 8.03 1ze7A7 PHE 4 HA -0.15 0.10 0.37 -0.75 4.62 4.19 1ze7A7 PHE 4 HB2 -0.19 0.02 0.09 -0.04 3.15 3.02 1ze7A7 PHE 4 HB3 -0.84 -0.01 -0.05 -0.04 3.06 2.12 1ze7A7 PHE 4 HD2 -0.32 -0.01 -0.23 -0.04 7.28 6.68 1ze7A7 PHE 4 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.30 1ze7A7 PHE 4 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 1ze7A7 ARG 5 H -1.06 0.13 0.11 -0.55 8.46 7.08 1ze7A7 ARG 5 HA -0.14 0.15 0.63 -0.75 4.34 4.22 1ze7A7 ARG 5 HB2 -0.44 -0.02 0.21 -0.04 1.90 1.60 1ze7A7 ARG 5 HB3 -0.16 0.00 0.03 -0.04 1.80 1.63 1ze7A7 ARG 5 HG2 -0.14 0.04 -0.01 -0.04 1.67 1.51 1ze7A7 ARG 5 HG3 -0.29 0.01 0.05 -0.04 1.67 1.40 1ze7A7 ARG 5 HD2 -0.19 -0.01 0.03 -0.04 3.22 3.02 1ze7A7 ARG 5 HD3 -0.11 -0.00 0.01 -0.04 3.22 3.07 1ze7A7 HIS 6 H 0.23 0.41 0.18 -0.55 8.41 8.68 1ze7A7 HIS 6 HA 0.07 0.10 0.54 -0.75 4.63 4.58 1ze7A7 HIS 6 HB2 0.12 -0.05 0.06 -0.04 3.26 3.35 1ze7A7 HIS 6 HB3 0.31 0.09 -0.12 -0.04 3.20 3.43 1ze7A7 HIS 6 HD2 0.10 -0.03 -0.09 -0.04 6.97 6.90 1ze7A7 HIS 6 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69 1ze7A7 ASP 7 H 0.11 0.13 0.10 -0.55 8.40 8.18 1ze7A7 ASP 7 HA 0.05 0.02 0.34 -0.75 4.63 4.28 1ze7A7 ASP 7 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 1ze7A7 ASP 7 HB3 0.07 -0.07 0.00 -0.04 2.70 2.66 1ze7A7 SER 8 H 0.07 0.12 0.16 -0.55 8.46 8.27 1ze7A7 SER 8 HA 0.01 0.23 0.93 -0.75 4.49 4.90 1ze7A7 SER 8 HB2 0.06 -0.02 0.13 -0.04 3.95 4.09 1ze7A7 SER 8 HB3 0.05 -0.02 0.21 -0.04 3.93 4.13 1ze7A7 GLY 9 H 0.09 0.01 -0.09 -0.55 8.43 7.90 1ze7A7 GLY 9 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 1ze7A7 GLY 9 HA3 0.06 0.09 0.45 -0.51 4.01 4.09 1ze7A7 TYR 10 H 0.12 0.28 0.12 -0.55 8.29 8.27 1ze7A7 TYR 10 HA 0.02 0.16 0.70 -0.75 4.56 4.69 1ze7A7 TYR 10 HB2 0.03 -0.03 -0.31 -0.04 3.06 2.71 1ze7A7 TYR 10 HB3 0.03 -0.02 -0.07 -0.04 2.98 2.87 1ze7A7 TYR 10 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.00 1ze7A7 TYR 10 HE2 0.09 0.05 0.00 -0.04 6.85 6.95 1ze7A7 GLU 11 H -0.50 0.22 0.20 -0.55 8.60 7.98 1ze7A7 GLU 11 HA 0.10 0.24 0.95 -0.75 4.29 4.84 1ze7A7 GLU 11 HB2 -0.13 -0.01 -0.05 -0.04 2.09 1.86 1ze7A7 GLU 11 HB3 -0.01 0.01 -0.12 -0.04 1.99 1.83 1ze7A7 GLU 11 HG2 0.02 0.10 0.02 -0.04 2.34 2.44 1ze7A7 GLU 11 HG3 -0.07 0.02 -0.05 -0.04 2.34 2.20 1ze7A7 VAL 12 H 0.18 0.20 0.07 -0.55 8.24 8.14 1ze7A7 VAL 12 HA 0.19 0.15 0.48 -0.75 4.13 4.19 1ze7A7 VAL 12 HB 0.04 0.01 0.22 -0.04 2.12 2.34 1ze7A7 VAL 12 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 1ze7A7 VAL 12 HG23 0.09 0.01 0.01 -0.04 0.95 1.03 1ze7A7 HIS 13 H 0.16 0.40 0.12 -0.55 8.41 8.55 1ze7A7 HIS 13 HA 0.02 0.21 0.83 -0.75 4.63 4.94 1ze7A7 HIS 13 HB2 -0.04 -0.04 -0.03 -0.04 3.26 3.11 1ze7A7 HIS 13 HB3 -0.00 0.01 -0.02 -0.04 3.20 3.14 1ze7A7 HIS 13 HD2 -0.01 -0.25 -0.62 -0.04 6.97 6.04 1ze7A7 HIS 13 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1ze7A7 HIS 14 H 0.12 0.09 0.22 -0.55 8.41 8.29 1ze7A7 HIS 14 HA 0.05 0.14 0.79 -0.75 4.63 4.86 1ze7A7 HIS 14 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.26 1ze7A7 HIS 14 HB3 -0.06 -0.01 0.13 -0.04 3.20 3.22 1ze7A7 HIS 14 HD2 0.18 -0.05 -0.03 -0.04 6.97 7.03 1ze7A7 HIS 14 HE1 0.03 -0.02 0.04 -0.04 7.75 7.76 1ze7A7 GLN 15 H -0.35 0.10 0.16 -0.55 8.47 7.84 1ze7A7 GLN 15 HA -0.07 0.08 0.38 -0.75 4.36 4.00 1ze7A7 GLN 15 HB2 -0.23 -0.02 0.10 -0.04 2.15 1.96 1ze7A7 GLN 15 HB3 -0.10 0.02 0.02 -0.04 2.02 1.92 1ze7A7 GLN 15 HG2 -0.04 0.04 0.01 -0.04 2.40 2.37 1ze7A7 GLN 15 HG3 -0.05 0.00 0.08 -0.04 2.39 2.38 1ze7A7 GLN 15 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1ze7A7 GLN 15 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1ze7A7 LYS 16 H -0.04 0.29 0.08 -0.55 8.42 8.19 1ze7A7 LYS 16 HA -0.05 0.18 0.44 -0.75 4.32 4.14 1ze7A7 LYS 16 HB2 0.05 0.13 -0.34 -0.04 1.87 1.66 1ze7A7 LYS 16 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.65 1ze7A7 LYS 16 HG2 -0.12 -0.02 0.03 -0.04 1.46 1.31 1ze7A7 LYS 16 HG3 -0.05 0.03 0.06 -0.04 1.46 1.46 1ze7A7 LYS 16 HD2 -0.25 -0.01 -0.01 -0.04 1.69 1.38 1ze7A7 LYS 16 HD3 -0.41 0.03 -0.03 -0.04 1.68 1.23 1ze7A7 LYS 16 HE2 -0.58 0.02 -0.05 -0.04 2.99 2.34 1ze7A7 LYS 16 HE3 -0.34 -0.01 -0.02 -0.04 2.99 2.58