============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 4.140 12.224 16.132 -99.200 -91.000 HIS 5 0.900 5.543 8.535 9.480 -99.200 -91.000 HIS 10 0.900 -2.506 1.812 6.650 -99.200 -91.000 TYR 16 0.840 -5.753 8.334 -5.238 -99.200 -91.000 PHE 24 1.000 -5.715 13.657 0.026 -99.200 -91.000 PHE 25 1.000 -4.590 22.109 -0.029 -99.200 -91.000 TYR 26 0.840 -2.418 13.776 6.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zehB1 PHE 1 HA 0.02 -0.03 0.17 -0.75 4.62 4.02 1zehB1 PHE 1 HB2 -0.02 0.05 0.05 -0.04 3.15 3.19 1zehB1 PHE 1 HB3 -0.04 0.01 -0.03 -0.04 3.06 2.96 1zehB1 PHE 1 HD2 0.02 -0.09 0.09 -0.04 7.28 7.25 1zehB1 PHE 1 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 1zehB1 PHE 1 HZ 0.02 0.06 -0.00 -0.04 7.32 7.36 1zehB1 VAL 2 H 0.13 0.27 0.11 -0.55 8.24 8.21 1zehB1 VAL 2 HA 0.17 0.07 0.31 -0.75 4.13 3.93 1zehB1 VAL 2 HB 0.09 0.00 0.11 -0.04 2.12 2.28 1zehB1 VAL 2 HG13 0.07 0.02 0.06 -0.04 0.97 1.08 1zehB1 VAL 2 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 1zehB1 ASN 3 H 0.11 0.16 -0.04 -0.55 8.53 8.22 1zehB1 ASN 3 HA 0.09 0.07 0.46 -0.75 4.76 4.63 1zehB1 ASN 3 HB2 0.08 -0.02 0.09 -0.04 2.88 2.99 1zehB1 ASN 3 HB3 0.07 0.04 -0.00 -0.04 2.79 2.86 1zehB1 ASN 3 HD21 0.03 0.03 0.03 -0.04 7.03 7.07 1zehB1 ASN 3 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1zehB1 GLN 4 H 0.25 0.15 -0.26 -0.55 8.47 8.06 1zehB1 GLN 4 HA 0.16 0.05 0.32 -0.75 4.36 4.14 1zehB1 GLN 4 HB2 0.59 0.14 0.05 -0.04 2.15 2.89 1zehB1 GLN 4 HB3 0.29 0.02 -0.01 -0.04 2.02 2.28 1zehB1 GLN 4 HG2 0.17 -0.00 -0.01 -0.04 2.40 2.53 1zehB1 GLN 4 HG3 0.21 -0.06 0.01 -0.04 2.39 2.51 1zehB1 GLN 4 HE21 0.65 0.03 -0.01 -0.04 6.97 7.59 1zehB1 GLN 4 HE22 1.45 0.03 -0.02 -0.04 7.69 9.11 1zehB1 HIS 5 H 0.26 0.36 -0.15 -0.55 8.41 8.34 1zehB1 HIS 5 HA -0.02 0.03 0.48 -0.75 4.63 4.38 1zehB1 HIS 5 HB2 0.00 0.14 0.12 -0.04 3.26 3.49 1zehB1 HIS 5 HB3 0.04 0.05 0.12 -0.04 3.20 3.36 1zehB1 HIS 5 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 1zehB1 HIS 5 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1zehB1 LEU 6 H 0.13 0.61 -0.06 -0.55 8.37 8.51 1zehB1 LEU 6 HA -0.00 0.02 0.51 -0.75 4.35 4.13 1zehB1 LEU 6 HB2 0.08 0.10 0.18 -0.04 1.64 1.95 1zehB1 LEU 6 HB3 0.09 -0.04 0.03 -0.04 1.64 1.69 1zehB1 LEU 6 HG 0.10 0.15 0.10 -0.04 1.64 1.95 1zehB1 LEU 6 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1zehB1 LEU 6 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1zehB1 CYS 7 H 0.09 0.65 -0.02 -0.55 8.50 8.67 1zehB1 CYS 7 HA 0.07 -0.00 0.47 -0.75 4.58 4.36 1zehB1 CYS 7 HB2 0.06 0.03 0.13 -0.04 2.97 3.15 1zehB1 CYS 7 HB3 0.10 0.10 0.20 -0.04 2.97 3.33 1zehB1 GLY 8 H 0.08 0.67 -0.15 -0.55 8.43 8.49 1zehB1 GLY 8 HA2 0.11 -0.04 0.34 -0.51 4.01 3.91 1zehB1 GLY 8 HA3 0.09 0.10 0.30 -0.51 4.01 4.00 1zehB1 SER 9 H -0.07 0.46 -0.26 -0.55 8.46 8.04 1zehB1 SER 9 HA -0.18 0.00 0.42 -0.75 4.49 3.97 1zehB1 SER 9 HB2 -0.21 0.01 0.15 -0.04 3.95 3.85 1zehB1 SER 9 HB3 -0.12 0.20 0.20 -0.04 3.93 4.16 1zehB1 HIS 10 H 0.11 0.43 -0.17 -0.55 8.41 8.23 1zehB1 HIS 10 HA -0.05 0.02 0.54 -0.75 4.63 4.38 1zehB1 HIS 10 HB2 -0.02 0.16 0.20 -0.04 3.26 3.56 1zehB1 HIS 10 HB3 -0.02 -0.06 0.04 -0.04 3.20 3.12 1zehB1 HIS 10 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 1zehB1 HIS 10 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1zehB1 LEU 11 H 0.04 0.58 0.06 -0.55 8.37 8.50 1zehB1 LEU 11 HA -0.00 -0.01 0.45 -0.75 4.35 4.04 1zehB1 LEU 11 HB2 0.03 0.10 0.16 -0.04 1.64 1.88 1zehB1 LEU 11 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 1zehB1 LEU 11 HG 0.07 0.11 -0.04 -0.04 1.64 1.74 1zehB1 LEU 11 HD13 0.17 -0.01 -0.05 -0.04 0.93 1.00 1zehB1 LEU 11 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1zehB1 VAL 12 H -0.20 0.64 -0.19 -0.55 8.24 7.95 1zehB1 VAL 12 HA -0.29 0.00 0.38 -0.75 4.13 3.47 1zehB1 VAL 12 HB 0.00 -0.04 0.02 -0.04 2.12 2.05 1zehB1 VAL 12 HG13 -0.73 0.04 0.02 -0.04 0.97 0.26 1zehB1 VAL 12 HG23 -0.16 0.04 0.04 -0.04 0.95 0.83 1zehB1 GLU 13 H -0.09 0.39 -0.19 -0.55 8.60 8.17 1zehB1 GLU 13 HA 0.02 0.02 0.58 -0.75 4.29 4.16 1zehB1 GLU 13 HB2 -0.06 0.17 0.24 -0.04 2.09 2.40 1zehB1 GLU 13 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 1zehB1 GLU 13 HG2 -0.13 0.12 0.09 -0.04 2.34 2.37 1zehB1 GLU 13 HG3 -0.09 -0.04 0.04 -0.04 2.34 2.21 1zehB1 ALA 14 H -0.04 0.51 -0.12 -0.55 8.40 8.20 1zehB1 ALA 14 HA -0.01 0.03 0.47 -0.75 4.34 4.08 1zehB1 ALA 14 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1zehB1 LEU 15 H -0.21 0.66 -0.03 -0.55 8.37 8.25 1zehB1 LEU 15 HA -0.24 0.00 0.41 -0.75 4.35 3.77 1zehB1 LEU 15 HB2 -1.07 0.08 0.14 -0.04 1.64 0.75 1zehB1 LEU 15 HB3 -1.42 -0.02 -0.04 -0.04 1.64 0.11 1zehB1 LEU 15 HG -0.21 0.10 0.07 -0.04 1.64 1.56 1zehB1 LEU 15 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1zehB1 LEU 15 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.70 1zehB1 TYR 16 H -0.08 0.58 -0.23 -0.55 8.29 8.01 1zehB1 TYR 16 HA 0.25 -0.02 0.32 -0.75 4.56 4.35 1zehB1 TYR 16 HB2 0.16 0.02 0.14 -0.04 3.06 3.34 1zehB1 TYR 16 HB3 0.01 0.16 0.21 -0.04 2.98 3.31 1zehB1 TYR 16 HD2 0.08 0.02 -0.02 -0.04 7.15 7.19 1zehB1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1zehB1 LEU 17 H 0.02 0.42 -0.25 -0.55 8.37 8.01 1zehB1 LEU 17 HA -0.23 -0.00 0.43 -0.75 4.35 3.80 1zehB1 LEU 17 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 1zehB1 LEU 17 HB3 -0.02 0.09 0.20 -0.04 1.64 1.86 1zehB1 LEU 17 HG -0.04 0.02 -0.28 -0.04 1.64 1.30 1zehB1 LEU 17 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1zehB1 LEU 17 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1zehB1 VAL 18 H -0.07 0.61 0.05 -0.55 8.24 8.27 1zehB1 VAL 18 HA -0.05 0.06 0.59 -0.75 4.13 3.97 1zehB1 VAL 18 HB -0.04 -0.02 0.12 -0.04 2.12 2.13 1zehB1 VAL 18 HG13 -0.06 0.03 0.01 -0.04 0.97 0.91 1zehB1 VAL 18 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.88 1zehB1 CYS 19 H -0.07 0.67 -0.12 -0.55 8.50 8.44 1zehB1 CYS 19 HA 0.01 0.01 0.41 -0.75 4.58 4.25 1zehB1 CYS 19 HB2 0.13 0.08 -0.04 -0.04 2.97 3.10 1zehB1 CYS 19 HB3 0.13 0.04 -0.06 -0.04 2.97 3.04 1zehB1 GLY 20 H -0.15 0.46 -0.20 -0.55 8.43 8.00 1zehB1 GLY 20 HA2 -0.18 0.06 0.37 -0.51 4.01 3.76 1zehB1 GLY 20 HA3 -0.07 -0.04 0.28 -0.51 4.01 3.67 1zehB1 GLU 21 H -0.02 0.11 0.22 -0.55 8.60 8.37 1zehB1 GLU 21 HA 0.01 0.04 0.30 -0.75 4.29 3.88 1zehB1 GLU 21 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 1zehB1 GLU 21 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1zehB1 GLU 21 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1zehB1 GLU 21 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.36 1zehB1 ARG 22 H 0.02 0.41 -0.20 -0.55 8.46 8.14 1zehB1 ARG 22 HA 0.04 -0.03 0.44 -0.75 4.34 4.04 1zehB1 ARG 22 HB2 0.06 0.15 0.08 -0.04 1.90 2.15 1zehB1 ARG 22 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 1zehB1 ARG 22 HG2 0.03 -0.07 0.05 -0.04 1.67 1.64 1zehB1 ARG 22 HG3 0.02 -0.06 0.08 -0.04 1.67 1.67 1zehB1 ARG 22 HD2 0.04 -0.03 0.04 -0.04 3.22 3.22 1zehB1 ARG 22 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 1zehB1 GLY 23 H 0.08 0.43 -0.40 -0.55 8.43 7.99 1zehB1 GLY 23 HA2 0.16 0.01 0.20 -0.51 4.01 3.87 1zehB1 GLY 23 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1zehB1 PHE 24 H -0.24 0.26 0.18 -0.55 8.34 7.99 1zehB1 PHE 24 HA 0.16 0.10 0.43 -0.75 4.62 4.56 1zehB1 PHE 24 HB2 0.13 0.03 0.07 -0.04 3.15 3.34 1zehB1 PHE 24 HB3 0.08 0.14 -0.17 -0.04 3.06 3.07 1zehB1 PHE 24 HD2 0.11 0.08 -0.49 -0.04 7.28 6.94 1zehB1 PHE 24 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 1zehB1 PHE 24 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 1zehB1 PHE 25 H 0.48 0.19 0.16 -0.55 8.34 8.61 1zehB1 PHE 25 HA -0.00 0.17 0.83 -0.75 4.62 4.86 1zehB1 PHE 25 HB2 0.07 -0.00 0.09 -0.04 3.15 3.27 1zehB1 PHE 25 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.99 1zehB1 PHE 25 HD2 0.02 -0.04 -0.12 -0.04 7.28 7.10 1zehB1 PHE 25 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1zehB1 PHE 25 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1zehB1 TYR 26 H 0.19 0.21 0.01 -0.55 8.29 8.15 1zehB1 TYR 26 HA 0.19 0.13 0.66 -0.75 4.56 4.78 1zehB1 TYR 26 HB2 0.40 0.02 -0.13 -0.04 3.06 3.31 1zehB1 TYR 26 HB3 0.12 -0.01 0.16 -0.04 2.98 3.21 1zehB1 TYR 26 HD2 0.11 0.02 -0.03 -0.04 7.15 7.20 1zehB1 TYR 26 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 1zehB1 THR 27 H -0.10 0.25 0.05 -0.55 8.28 7.93 1zehB1 THR 27 HA -0.01 0.18 0.74 -0.75 4.39 4.54 1zehB1 THR 27 HB 0.07 -0.01 0.09 -0.04 4.32 4.43 1zehB1 THR 27 HG23 0.21 0.07 -0.43 -0.04 1.22 1.03 1zehB1 ASP 28 H 0.00 0.12 0.08 -0.55 8.40 8.06 1zehB1 ASP 28 HA -0.01 -0.03 0.28 -0.75 4.63 4.12 1zehB1 ASP 28 HB2 -0.08 1.62 1.57 -0.04 2.71 5.78 1zehB1 ASP 28 HB3 -0.03 -0.07 -0.01 -0.04 2.70 2.56 1zehB1 LYS 29 H -0.00 0.19 0.12 -0.55 8.42 8.17 1zehB1 LYS 29 HA 0.01 0.16 0.91 -0.75 4.32 4.64 1zehB1 LYS 29 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 1zehB1 LYS 29 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1zehB1 LYS 29 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 1zehB1 LYS 29 HG3 0.00 -0.16 0.12 -0.04 1.46 1.38 1zehB1 LYS 29 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1zehB1 LYS 29 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1zehB1 LYS 29 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1zehB1 LYS 29 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1zehB1 THR 30 H 0.03 0.36 -0.01 -0.55 8.28 8.11 1zehB1 THR 30 HA 0.02 0.13 0.19 -0.75 4.39 3.97 1zehB1 THR 30 HB 0.01 0.18 -0.08 -0.04 4.32 4.39 1zehB1 THR 30 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03