============================================================================= 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 4 1.000 -18.621 -1.816 -6.794 -99.200 -91.000 HIS 6 0.900 -21.146 5.115 1.573 -99.200 -91.000 TYR 10 0.840 -11.901 3.052 -0.834 -99.200 -91.000 HIS 13 0.900 -13.885 10.924 -4.323 -99.200 -91.000 HIS 14 0.900 -7.150 5.228 -0.793 -99.200 -91.000 PHE 19 1.000 -3.472 8.577 -9.994 -99.200 -91.000 PHE 20 1.000 1.111 11.246 -9.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA2 ASP 1 HA 0.00 -0.02 0.16 -0.75 4.63 4.03 1z0qA2 ASP 1 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1z0qA2 ASP 1 HB2 0.01 -0.02 -0.08 -0.04 2.71 2.57 1z0qA2 ALA 2 H 0.02 0.16 0.04 -0.55 8.40 8.07 1z0qA2 ALA 2 HA 0.06 -0.19 0.45 -0.75 4.34 3.91 1z0qA2 ALA 2 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1z0qA2 GLU 3 H 0.11 -0.09 0.19 -0.55 8.60 8.27 1z0qA2 GLU 3 HA 0.04 0.36 0.82 -0.75 4.29 4.75 1z0qA2 GLU 3 HB3 0.07 -0.09 0.14 -0.04 1.99 2.07 1z0qA2 GLU 3 HG3 0.01 0.08 0.14 -0.04 2.34 2.54 1z0qA2 GLU 3 HB2 0.06 -0.01 -0.07 -0.04 2.09 2.03 1z0qA2 GLU 3 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 1z0qA2 PHE 4 H 0.27 0.06 0.12 -0.55 8.34 8.24 1z0qA2 PHE 4 HA 0.05 -0.02 0.41 -0.75 4.62 4.31 1z0qA2 PHE 4 HB3 0.02 0.06 0.06 -0.04 3.06 3.16 1z0qA2 PHE 4 HD2 0.02 -0.02 0.01 -0.04 7.28 7.25 1z0qA2 PHE 4 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 1z0qA2 PHE 4 HZ 0.03 0.05 -0.01 -0.04 7.32 7.35 1z0qA2 PHE 4 HB2 0.02 0.21 -0.63 -0.04 3.15 2.71 1z0qA2 ARG 5 H 0.16 0.43 -1.15 -0.55 8.46 7.35 1z0qA2 ARG 5 HA 0.06 0.11 0.28 -0.75 4.34 4.04 1z0qA2 ARG 5 HB3 0.08 0.08 0.05 -0.04 1.80 1.96 1z0qA2 ARG 5 HG3 0.10 0.08 -0.44 -0.04 1.67 1.36 1z0qA2 ARG 5 HD3 0.08 0.02 -0.06 -0.04 3.22 3.23 1z0qA2 ARG 5 HB2 0.05 0.08 0.05 -0.04 1.90 2.04 1z0qA2 ARG 5 HG2 0.13 -0.32 -0.08 -0.04 1.67 1.35 1z0qA2 ARG 5 HD2 0.06 -0.00 -0.03 -0.04 3.22 3.21 1z0qA2 HIS 6 H 0.18 -0.12 -0.52 -0.55 8.41 7.40 1z0qA2 HIS 6 HA 0.02 0.21 0.55 -0.75 4.63 4.65 1z0qA2 HIS 6 HB3 0.02 -0.14 0.13 -0.04 3.20 3.17 1z0qA2 HIS 6 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 1z0qA2 HIS 6 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1z0qA2 HIS 6 HB2 0.03 -0.02 0.06 -0.04 3.26 3.29 1z0qA2 ASP 7 H 0.16 -0.01 0.05 -0.55 8.40 8.04 1z0qA2 ASP 7 HA 0.09 0.08 0.35 -0.75 4.63 4.40 1z0qA2 ASP 7 HB3 -0.02 0.07 0.10 -0.04 2.70 2.80 1z0qA2 ASP 7 HB2 -0.22 -0.02 0.17 -0.04 2.71 2.59 1z0qA2 SER 8 H -0.17 0.48 -0.03 -0.55 8.46 8.19 1z0qA2 SER 8 HA -0.23 -0.10 0.37 -0.75 4.49 3.78 1z0qA2 SER 8 HB3 -0.05 0.13 -0.12 -0.04 3.93 3.84 1z0qA2 SER 8 HB2 -0.22 -0.08 0.02 -0.04 3.95 3.63 1z0qA2 GLY 9 H -0.06 0.35 -0.45 -0.55 8.43 7.73 1z0qA2 GLY 9 HA2 -0.17 -0.04 0.32 -0.51 4.01 3.60 1z0qA2 GLY 9 HA3 -0.09 0.08 0.36 -0.51 4.01 3.86 1z0qA2 TYR 10 H 0.10 0.70 -0.61 -0.55 8.29 7.93 1z0qA2 TYR 10 HA 0.05 0.11 0.87 -0.75 4.56 4.83 1z0qA2 TYR 10 HB3 -0.06 0.22 0.23 -0.04 2.98 3.34 1z0qA2 TYR 10 HD2 -0.13 0.06 0.06 -0.04 7.15 7.09 1z0qA2 TYR 10 HE2 -0.09 -0.00 0.00 -0.04 6.85 6.72 1z0qA2 TYR 10 HB2 -0.06 -0.03 0.09 -0.04 3.06 3.01 1z0qA2 GLU 11 H -0.18 0.34 0.18 -0.55 8.60 8.40 1z0qA2 GLU 11 HA -1.11 0.01 0.40 -0.75 4.29 2.83 1z0qA2 GLU 11 HB3 -0.24 -0.05 0.16 -0.04 1.99 1.82 1z0qA2 GLU 11 HG3 -0.25 -0.01 0.05 -0.04 2.34 2.09 1z0qA2 GLU 11 HB2 -0.18 -0.00 0.11 -0.04 2.09 1.98 1z0qA2 GLU 11 HG2 -0.16 0.03 -0.08 -0.04 2.34 2.09 1z0qA2 VAL 12 H -0.21 0.30 0.04 -0.55 8.24 7.82 1z0qA2 VAL 12 HA -0.15 -0.00 0.31 -0.75 4.13 3.53 1z0qA2 VAL 12 HB -0.13 -0.09 0.06 -0.04 2.12 1.92 1z0qA2 VAL 12 HG13 -0.23 -0.04 -0.28 -0.04 0.97 0.38 1z0qA2 VAL 12 HG23 -0.13 -0.00 -0.00 -0.04 0.95 0.77 1z0qA2 HIS 13 H -0.12 0.17 -1.19 -0.55 8.41 6.73 1z0qA2 HIS 13 HA -0.09 0.07 0.67 -0.75 4.63 4.52 1z0qA2 HIS 13 HB3 -0.05 -0.14 0.15 -0.04 3.20 3.12 1z0qA2 HIS 13 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.90 1z0qA2 HIS 13 HE1 -0.03 -0.07 0.04 -0.04 7.75 7.65 1z0qA2 HIS 13 HB2 -0.08 0.17 0.30 -0.04 3.26 3.61 1z0qA2 HIS 14 H -0.06 0.96 0.32 -0.55 8.41 9.09 1z0qA2 HIS 14 HA -0.02 -0.03 0.42 -0.75 4.63 4.25 1z0qA2 HIS 14 HB3 -0.20 0.01 0.08 -0.04 3.20 3.04 1z0qA2 HIS 14 HD2 0.21 0.00 -0.01 -0.04 6.97 7.13 1z0qA2 HIS 14 HE1 0.08 0.01 0.01 -0.04 7.75 7.80 1z0qA2 HIS 14 HB2 -0.51 0.06 0.09 -0.04 3.26 2.86 1z0qA2 GLN 15 H -0.08 0.47 -0.44 -0.55 8.47 7.87 1z0qA2 GLN 15 HA -0.05 -0.32 0.35 -0.75 4.36 3.58 1z0qA2 GLN 15 HB3 -0.22 0.28 -0.05 -0.04 2.02 1.98 1z0qA2 GLN 15 HG3 -1.29 -0.14 0.06 -0.04 2.39 0.98 1z0qA2 GLN 15 HE21 0.14 0.04 0.00 -0.04 6.97 7.11 1z0qA2 GLN 15 HE22 -0.11 -0.02 -0.02 -0.04 7.69 7.49 1z0qA2 GLN 15 HB2 -0.16 -0.03 0.05 -0.04 2.15 1.97 1z0qA2 GLN 15 HG2 -0.70 0.09 -0.11 -0.04 2.40 1.64 1z0qA2 LYS 16 H -0.01 1.91 -0.36 -0.55 8.42 9.40 1z0qA2 LYS 16 HA -0.06 -0.01 0.37 -0.75 4.32 3.87 1z0qA2 LYS 16 HB3 0.05 -0.11 0.06 -0.04 1.79 1.76 1z0qA2 LYS 16 HG3 0.04 -0.05 -0.07 -0.04 1.46 1.33 1z0qA2 LYS 16 HD3 0.04 0.03 0.22 -0.04 1.68 1.93 1z0qA2 LYS 16 HE3 0.04 0.00 0.07 -0.04 2.99 3.06 1z0qA2 LYS 16 HB2 0.01 0.09 0.05 -0.04 1.87 1.98 1z0qA2 LYS 16 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1z0qA2 LYS 16 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 1z0qA2 LYS 16 HE2 -0.01 0.05 0.08 -0.04 2.99 3.08 1z0qA2 LEU 17 H 0.15 0.08 -0.12 -0.55 8.37 7.93 1z0qA2 LEU 17 HA 0.59 0.21 0.82 -0.75 4.35 5.22 1z0qA2 LEU 17 HB3 0.12 -0.09 0.04 -0.04 1.64 1.67 1z0qA2 LEU 17 HG 0.19 0.25 0.04 -0.04 1.64 2.08 1z0qA2 LEU 17 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1z0qA2 LEU 17 HD23 -0.02 -0.04 0.11 -0.04 0.89 0.89 1z0qA2 LEU 17 HB2 0.13 0.01 -0.04 -0.04 1.64 1.69 1z0qA2 VAL 18 H 0.16 0.34 0.11 -0.55 8.24 8.29 1z0qA2 VAL 18 HA 0.05 0.04 0.35 -0.75 4.13 3.81 1z0qA2 VAL 18 HB -0.05 -0.08 -0.11 -0.04 2.12 1.84 1z0qA2 VAL 18 HG13 -0.22 0.02 -0.13 -0.04 0.97 0.59 1z0qA2 VAL 18 HG23 -0.26 -0.08 -0.01 -0.04 0.95 0.56 1z0qA2 PHE 19 H 0.36 0.18 -0.04 -0.55 8.34 8.30 1z0qA2 PHE 19 HA -0.04 0.05 0.27 -0.75 4.62 4.16 1z0qA2 PHE 19 HB3 -0.05 -0.04 0.12 -0.04 3.06 3.05 1z0qA2 PHE 19 HD2 -0.03 -0.26 -0.26 -0.04 7.28 6.69 1z0qA2 PHE 19 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 1z0qA2 PHE 19 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1z0qA2 PHE 19 HB2 -0.07 0.02 0.08 -0.04 3.15 3.15 1z0qA2 PHE 20 H 0.32 0.26 -1.29 -0.55 8.34 7.07 1z0qA2 PHE 20 HA -0.48 0.16 0.86 -0.75 4.62 4.40 1z0qA2 PHE 20 HB3 -0.09 -0.08 0.27 -0.04 3.06 3.11 1z0qA2 PHE 20 HD2 -0.11 0.01 0.03 -0.04 7.28 7.18 1z0qA2 PHE 20 HE2 -0.07 -0.00 0.00 -0.04 7.38 7.27 1z0qA2 PHE 20 HZ -0.07 -0.01 0.00 -0.04 7.32 7.20 1z0qA2 PHE 20 HB2 -0.33 0.01 0.09 -0.04 3.15 2.88 1z0qA2 ALA 21 H 0.15 0.73 0.32 -0.55 8.40 9.04 1z0qA2 ALA 21 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1z0qA2 ALA 21 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 1z0qA2 GLU 22 H 0.06 0.91 -0.27 -0.55 8.60 8.75 1z0qA2 GLU 22 HA 0.01 0.04 0.46 -0.75 4.29 4.04 1z0qA2 GLU 22 HB3 0.02 0.01 -0.23 -0.04 1.99 1.75 1z0qA2 GLU 22 HG3 -0.02 -0.03 -0.11 -0.04 2.34 2.15 1z0qA2 GLU 22 HB2 0.01 -0.11 -0.04 -0.04 2.09 1.90 1z0qA2 GLU 22 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.20 1z0qA2 ASP 23 H 0.01 0.30 -0.40 -0.55 8.40 7.76 1z0qA2 ASP 23 HA -0.01 0.03 0.40 -0.75 4.63 4.29 1z0qA2 ASP 23 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.64 1z0qA2 ASP 23 HB2 -0.10 0.34 0.23 -0.04 2.71 3.15 1z0qA2 VAL 24 H 0.03 0.32 -0.25 -0.55 8.24 7.80 1z0qA2 VAL 24 HA 0.01 0.20 0.74 -0.75 4.13 4.33 1z0qA2 VAL 24 HB -0.00 -0.00 -0.03 -0.04 2.12 2.04 1z0qA2 VAL 24 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 1z0qA2 VAL 24 HG23 0.06 -0.05 0.02 -0.04 0.95 0.94 1z0qA2 GLY 25 H 0.01 0.14 0.13 -0.55 8.43 8.17 1z0qA2 GLY 25 HA2 -0.00 -0.08 0.34 -0.51 4.01 3.76 1z0qA2 GLY 25 HA3 0.00 0.09 0.38 -0.51 4.01 3.98 1z0qA2 SER 26 H 0.00 0.05 -1.08 -0.55 8.46 6.89 1z0qA2 SER 26 HA 0.00 0.06 0.63 -0.75 4.49 4.43 1z0qA2 SER 26 HB3 0.00 -0.29 -0.09 -0.04 3.93 3.51 1z0qA2 SER 26 HB2 0.00 0.34 -0.05 -0.04 3.95 4.20 1z0qA2 ASN 27 H 0.00 0.16 -0.22 -0.55 8.53 7.93 1z0qA2 ASN 27 HA -0.00 0.19 0.37 -0.75 4.76 4.56 1z0qA2 ASN 27 HB3 -0.00 -0.21 0.12 -0.04 2.79 2.65 1z0qA2 ASN 27 HD21 0.00 -0.14 0.02 -0.04 7.03 6.88 1z0qA2 ASN 27 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73 1z0qA2 ASN 27 HB2 0.00 -0.08 -0.37 -0.04 2.88 2.39 1z0qA2 LYS 28 H -0.00 -0.07 0.02 -0.55 8.42 7.82 1z0qA2 LYS 28 HA -0.00 0.32 0.76 -0.75 4.32 4.64 1z0qA2 LYS 28 HB3 -0.00 0.06 0.08 -0.04 1.79 1.89 1z0qA2 LYS 28 HG3 -0.00 -0.00 -0.08 -0.04 1.46 1.34 1z0qA2 LYS 28 HD3 -0.01 0.15 -0.00 -0.04 1.68 1.78 1z0qA2 LYS 28 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1z0qA2 LYS 28 HB2 -0.00 -0.19 0.17 -0.04 1.87 1.81 1z0qA2 LYS 28 HG2 -0.00 -0.17 -0.73 -0.04 1.46 0.51 1z0qA2 LYS 28 HD2 -0.01 0.02 0.24 -0.04 1.69 1.90 1z0qA2 LYS 28 HE2 -0.01 0.02 0.02 -0.04 2.99 2.99 1z0qA2 GLY 29 H -0.00 0.24 0.17 -0.55 8.43 8.30 1z0qA2 GLY 29 HA2 0.00 -0.05 0.46 -0.51 4.01 3.91 1z0qA2 GLY 29 HA3 0.00 0.14 0.36 -0.51 4.01 4.00 1z0qA2 ALA 30 H 0.00 0.02 -0.27 -0.55 8.40 7.60 1z0qA2 ALA 30 HA 0.00 0.08 0.25 -0.75 4.34 3.92 1z0qA2 ALA 30 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1z0qA2 ILE 31 H 0.00 0.41 -0.95 -0.55 8.25 7.16 1z0qA2 ILE 31 HA 0.00 0.17 0.80 -0.75 4.18 4.39 1z0qA2 ILE 31 HB -0.00 0.13 0.03 -0.04 1.89 2.01 1z0qA2 ILE 31 HG13 -0.00 -0.05 -0.50 -0.04 1.21 0.62 1z0qA2 ILE 31 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1z0qA2 ILE 31 HD13 -0.00 -0.02 -0.31 -0.04 0.88 0.51 1z0qA2 ILE 31 HG12 -0.00 0.06 -0.18 -0.04 1.49 1.32 1z0qA2 ILE 32 H 0.00 0.16 -0.04 -0.55 8.25 7.82 1z0qA2 ILE 32 HA 0.00 0.15 0.81 -0.75 4.18 4.38 1z0qA2 ILE 32 HB 0.00 -0.14 0.10 -0.04 1.89 1.81 1z0qA2 ILE 32 HG13 -0.00 0.10 -0.70 -0.04 1.21 0.57 1z0qA2 ILE 32 HG23 0.00 0.03 -0.02 -0.04 0.93 0.91 1z0qA2 ILE 32 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 1z0qA2 ILE 32 HG12 0.00 0.08 -0.03 -0.04 1.49 1.50 1z0qA2 GLY 33 H 0.00 0.03 0.19 -0.55 8.43 8.11 1z0qA2 GLY 33 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1z0qA2 GLY 33 HA3 0.00 0.04 0.39 -0.51 4.01 3.94 1z0qA2 LEU 34 H 0.01 0.10 0.15 -0.55 8.37 8.08 1z0qA2 LEU 34 HA 0.01 0.05 0.30 -0.75 4.35 3.95 1z0qA2 LEU 34 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 1z0qA2 LEU 34 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1z0qA2 LEU 34 HD13 0.00 -0.02 0.04 -0.04 0.93 0.92 1z0qA2 LEU 34 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1z0qA2 LEU 34 HB2 0.01 -0.06 0.15 -0.04 1.64 1.70 1z0qA2 MET 35 H 0.01 0.03 -0.46 -0.55 8.47 7.51 1z0qA2 MET 35 HA 0.01 -0.04 0.35 -0.75 4.52 4.08 1z0qA2 MET 35 HB3 0.01 -0.05 -0.11 -0.04 2.03 1.85 1z0qA2 MET 35 HG3 0.01 -0.05 -0.12 -0.04 2.56 2.37 1z0qA2 MET 35 HE3 0.01 -0.02 -0.08 -0.04 2.10 1.98 1z0qA2 MET 35 HB2 0.01 0.17 0.04 -0.04 2.15 2.32 1z0qA2 MET 35 HG2 0.02 0.00 -0.22 -0.04 2.63 2.38 1z0qA2 VAL 36 H 0.01 0.76 -0.15 -0.55 8.24 8.31 1z0qA2 VAL 36 HA 0.01 -0.08 0.28 -0.75 4.13 3.58 1z0qA2 VAL 36 HB 0.01 0.24 -0.53 -0.04 2.12 1.80 1z0qA2 VAL 36 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.85 1z0qA2 VAL 36 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1z0qA2 GLY 37 H 0.01 -0.12 -1.51 -0.55 8.43 6.27 1z0qA2 GLY 37 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1z0qA2 GLY 37 HA3 0.01 0.12 0.50 -0.51 4.01 4.14 1z0qA2 GLY 38 H 0.02 0.28 0.12 -0.55 8.43 8.30 1z0qA2 GLY 38 HA2 0.02 0.19 0.74 -0.51 4.01 4.45 1z0qA2 GLY 38 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1z0qA2 VAL 39 H 0.01 0.63 0.32 -0.55 8.24 8.66 1z0qA2 VAL 39 HA 0.01 0.31 0.45 -0.75 4.13 4.15 1z0qA2 VAL 39 HB 0.02 0.08 -0.52 -0.04 2.12 1.66 1z0qA2 VAL 39 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1z0qA2 VAL 39 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1z0qA2 VAL 40 H 0.02 0.00 -1.09 -0.55 8.24 6.62 1z0qA2 VAL 40 HA 0.01 -0.08 0.32 -0.75 4.13 3.64 1z0qA2 VAL 40 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 1z0qA2 VAL 40 HG13 0.01 0.07 -0.07 -0.04 0.97 0.94 1z0qA2 VAL 40 HG23 0.02 -0.01 0.02 -0.04 0.95 0.93 1z0qA2 ILE 41 H 0.01 -0.05 0.21 -0.55 8.25 7.86 1z0qA2 ILE 41 HA 0.01 0.10 0.39 -0.75 4.18 3.93 1z0qA2 ILE 41 HB 0.01 0.03 0.17 -0.04 1.89 2.05 1z0qA2 ILE 41 HG13 0.01 -0.12 0.12 -0.04 1.21 1.18 1z0qA2 ILE 41 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1z0qA2 ILE 41 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 1z0qA2 ILE 41 HG12 0.01 0.03 -0.22 -0.04 1.49 1.26 1z0qA2 ALA 42 H 0.01 0.04 0.08 -0.55 8.40 7.98 1z0qA2 ALA 42 HA 0.00 0.09 0.25 -0.75 4.34 3.93 1z0qA2 ALA 42 HB3 0.01 0.07 -0.12 -0.04 1.41 1.32