============================================================================= 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 -20.485 9.167 -7.808 -99.200 -91.000 HIS 6 0.900 -24.028 1.281 -1.242 -99.200 -91.000 TYR 10 0.840 -12.151 3.100 -0.801 -99.200 -91.000 HIS 13 0.900 -13.560 11.170 -4.170 -99.200 -91.000 HIS 14 0.900 -7.300 4.970 -0.805 -99.200 -91.000 PHE 19 1.000 -3.576 8.967 -10.101 -99.200 -91.000 PHE 20 1.000 1.092 11.467 -10.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA18 ASP 1 HA -1.14 -0.06 0.14 -0.75 4.63 2.82 1z0qA18 ASP 1 HB3 -0.44 -0.20 0.07 -0.04 2.70 2.09 1z0qA18 ASP 1 HB2 -0.25 0.13 -0.05 -0.04 2.71 2.50 1z0qA18 ALA 2 H -0.58 -0.09 0.00 -0.55 8.40 7.18 1z0qA18 ALA 2 HA -0.16 0.35 0.87 -0.75 4.34 4.65 1z0qA18 ALA 2 HB3 -0.01 -0.06 0.11 -0.04 1.41 1.41 1z0qA18 GLU 3 H -0.12 -0.15 0.22 -0.55 8.60 8.01 1z0qA18 GLU 3 HA -0.46 0.36 1.02 -0.75 4.29 4.45 1z0qA18 GLU 3 HB3 -0.88 0.02 -0.03 -0.04 1.99 1.06 1z0qA18 GLU 3 HG3 -0.15 0.03 0.00 -0.04 2.34 2.17 1z0qA18 GLU 3 HB2 -0.17 -0.03 0.08 -0.04 2.09 1.92 1z0qA18 GLU 3 HG2 -0.21 0.08 -0.07 -0.04 2.34 2.10 1z0qA18 PHE 4 H -0.01 -0.20 0.24 -0.55 8.34 7.82 1z0qA18 PHE 4 HA 0.01 0.01 0.61 -0.75 4.62 4.50 1z0qA18 PHE 4 HB3 -0.05 0.06 0.03 -0.04 3.06 3.05 1z0qA18 PHE 4 HD2 -0.05 -0.07 -0.09 -0.04 7.28 7.03 1z0qA18 PHE 4 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 1z0qA18 PHE 4 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 1z0qA18 PHE 4 HB2 -0.00 0.03 0.02 -0.04 3.15 3.15 1z0qA18 ARG 5 H 0.18 0.09 0.20 -0.55 8.46 8.38 1z0qA18 ARG 5 HA 0.12 0.17 0.31 -0.75 4.34 4.18 1z0qA18 ARG 5 HB3 0.09 0.11 -0.02 -0.04 1.80 1.94 1z0qA18 ARG 5 HG3 0.07 0.05 0.05 -0.04 1.67 1.80 1z0qA18 ARG 5 HD3 0.05 0.03 0.03 -0.04 3.22 3.30 1z0qA18 ARG 5 HB2 0.10 -0.11 0.17 -0.04 1.90 2.02 1z0qA18 ARG 5 HG2 0.09 -0.01 0.06 -0.04 1.67 1.77 1z0qA18 ARG 5 HD2 0.06 0.03 0.14 -0.04 3.22 3.41 1z0qA18 HIS 6 H 0.16 -0.28 -0.66 -0.55 8.41 7.09 1z0qA18 HIS 6 HA 0.01 0.20 0.43 -0.75 4.63 4.52 1z0qA18 HIS 6 HB3 -0.00 -0.12 0.08 -0.04 3.20 3.12 1z0qA18 HIS 6 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 1z0qA18 HIS 6 HE1 -0.01 0.07 -0.03 -0.04 7.75 7.75 1z0qA18 HIS 6 HB2 -0.02 -0.21 0.05 -0.04 3.26 3.04 1z0qA18 ASP 7 H 0.16 -0.25 0.06 -0.55 8.40 7.83 1z0qA18 ASP 7 HA 0.08 0.30 0.71 -0.75 4.63 4.96 1z0qA18 ASP 7 HB3 0.15 -0.01 0.00 -0.04 2.70 2.80 1z0qA18 ASP 7 HB2 0.11 -0.05 0.01 -0.04 2.71 2.74 1z0qA18 SER 8 H 0.12 0.02 0.13 -0.55 8.46 8.18 1z0qA18 SER 8 HA 0.09 0.04 0.43 -0.75 4.49 4.29 1z0qA18 SER 8 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1z0qA18 SER 8 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 1z0qA18 GLY 9 H 0.18 0.26 -0.10 -0.55 8.43 8.23 1z0qA18 GLY 9 HA2 0.07 0.04 0.26 -0.51 4.01 3.87 1z0qA18 GLY 9 HA3 0.17 0.08 0.09 -0.51 4.01 3.84 1z0qA18 TYR 10 H 0.25 0.53 -0.78 -0.55 8.29 7.74 1z0qA18 TYR 10 HA 0.12 0.15 0.83 -0.75 4.56 4.90 1z0qA18 TYR 10 HB3 0.03 0.21 0.16 -0.04 2.98 3.34 1z0qA18 TYR 10 HD2 -0.08 0.06 0.04 -0.04 7.15 7.13 1z0qA18 TYR 10 HE2 -0.06 0.00 -0.01 -0.04 6.85 6.75 1z0qA18 TYR 10 HB2 0.00 0.01 0.05 -0.04 3.06 3.07 1z0qA18 GLU 11 H -0.05 0.33 0.17 -0.55 8.60 8.50 1z0qA18 GLU 11 HA -1.03 0.03 0.38 -0.75 4.29 2.92 1z0qA18 GLU 11 HB3 -0.06 -0.05 0.16 -0.04 1.99 1.99 1z0qA18 GLU 11 HG3 -0.17 -0.01 0.04 -0.04 2.34 2.16 1z0qA18 GLU 11 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 1z0qA18 GLU 11 HG2 -0.08 0.03 -0.09 -0.04 2.34 2.16 1z0qA18 VAL 12 H -0.06 0.29 0.05 -0.55 8.24 7.97 1z0qA18 VAL 12 HA -0.06 0.02 0.31 -0.75 4.13 3.65 1z0qA18 VAL 12 HB 0.01 -0.08 0.09 -0.04 2.12 2.10 1z0qA18 VAL 12 HG13 -0.05 -0.05 -0.24 -0.04 0.97 0.59 1z0qA18 VAL 12 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 1z0qA18 HIS 13 H -0.04 0.12 -1.22 -0.55 8.41 6.74 1z0qA18 HIS 13 HA -0.07 0.08 0.65 -0.75 4.63 4.54 1z0qA18 HIS 13 HB3 -0.02 -0.12 0.12 -0.04 3.20 3.14 1z0qA18 HIS 13 HD2 -0.07 -0.00 0.03 -0.04 6.97 6.88 1z0qA18 HIS 13 HE1 -0.06 -0.07 0.01 -0.04 7.75 7.58 1z0qA18 HIS 13 HB2 -0.02 0.12 0.21 -0.04 3.26 3.53 1z0qA18 HIS 14 H -0.02 0.96 0.30 -0.55 8.41 9.10 1z0qA18 HIS 14 HA -0.02 -0.03 0.40 -0.75 4.63 4.22 1z0qA18 HIS 14 HB3 -0.18 0.02 0.05 -0.04 3.20 3.05 1z0qA18 HIS 14 HD2 0.22 0.00 -0.01 -0.04 6.97 7.13 1z0qA18 HIS 14 HE1 0.08 0.01 0.01 -0.04 7.75 7.80 1z0qA18 HIS 14 HB2 -0.47 0.06 0.07 -0.04 3.26 2.88 1z0qA18 GLN 15 H -0.06 0.46 -0.45 -0.55 8.47 7.87 1z0qA18 GLN 15 HA -0.10 -0.13 0.21 -0.75 4.36 3.58 1z0qA18 GLN 15 HB3 -0.17 0.23 -0.09 -0.04 2.02 1.95 1z0qA18 GLN 15 HG3 -0.58 -0.11 0.05 -0.04 2.39 1.70 1z0qA18 GLN 15 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.89 1z0qA18 GLN 15 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1z0qA18 GLN 15 HB2 -0.09 -0.02 -0.00 -0.04 2.15 1.99 1z0qA18 GLN 15 HG2 -0.29 0.05 -0.08 -0.04 2.40 2.05 1z0qA18 LYS 16 H -0.08 1.89 -0.41 -0.55 8.42 9.26 1z0qA18 LYS 16 HA -0.24 -0.00 0.37 -0.75 4.32 3.70 1z0qA18 LYS 16 HB3 -0.02 -0.12 0.06 -0.04 1.79 1.66 1z0qA18 LYS 16 HG3 -0.03 -0.05 -0.08 -0.04 1.46 1.25 1z0qA18 LYS 16 HD3 -0.09 0.02 0.19 -0.04 1.68 1.76 1z0qA18 LYS 16 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 1z0qA18 LYS 16 HB2 -0.05 0.11 0.06 -0.04 1.87 1.95 1z0qA18 LYS 16 HG2 -0.08 -0.03 0.01 -0.04 1.46 1.31 1z0qA18 LYS 16 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 1z0qA18 LYS 16 HE2 -0.08 0.06 0.07 -0.04 2.99 3.00 1z0qA18 LEU 17 H 0.02 0.24 0.01 -0.55 8.37 8.09 1z0qA18 LEU 17 HA 0.45 0.25 0.95 -0.75 4.35 5.25 1z0qA18 LEU 17 HB3 0.12 -0.04 0.01 -0.04 1.64 1.69 1z0qA18 LEU 17 HG 0.04 0.04 0.00 -0.04 1.64 1.69 1z0qA18 LEU 17 HD13 0.08 -0.07 0.06 -0.04 0.93 0.96 1z0qA18 LEU 17 HD23 0.20 0.08 0.11 -0.04 0.89 1.24 1z0qA18 LEU 17 HB2 0.08 0.05 -0.05 -0.04 1.64 1.68 1z0qA18 VAL 18 H 0.04 0.50 0.13 -0.55 8.24 8.37 1z0qA18 VAL 18 HA 0.02 0.02 0.34 -0.75 4.13 3.75 1z0qA18 VAL 18 HB -0.12 0.01 -0.30 -0.04 2.12 1.67 1z0qA18 VAL 18 HG13 -0.25 0.01 0.01 -0.04 0.97 0.69 1z0qA18 VAL 18 HG23 -0.30 -0.10 0.00 -0.04 0.95 0.51 1z0qA18 PHE 19 H 0.52 0.21 -0.92 -0.55 8.34 7.59 1z0qA18 PHE 19 HA -0.03 0.19 0.81 -0.75 4.62 4.84 1z0qA18 PHE 19 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.95 1z0qA18 PHE 19 HD2 0.05 -0.23 -0.12 -0.04 7.28 6.95 1z0qA18 PHE 19 HE2 0.21 -0.03 0.05 -0.04 7.38 7.56 1z0qA18 PHE 19 HZ 0.24 -0.05 0.02 -0.04 7.32 7.48 1z0qA18 PHE 19 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 1z0qA18 PHE 20 H 0.47 0.74 0.04 -0.55 8.34 9.04 1z0qA18 PHE 20 HA -0.21 0.25 0.97 -0.75 4.62 4.87 1z0qA18 PHE 20 HB3 0.09 -0.01 0.10 -0.04 3.06 3.19 1z0qA18 PHE 20 HD2 -0.08 0.00 0.04 -0.04 7.28 7.20 1z0qA18 PHE 20 HE2 -0.07 -0.00 0.02 -0.04 7.38 7.28 1z0qA18 PHE 20 HZ -0.07 -0.01 0.02 -0.04 7.32 7.21 1z0qA18 PHE 20 HB2 0.23 0.04 0.08 -0.04 3.15 3.46 1z0qA18 ALA 21 H 0.25 0.96 0.39 -0.55 8.40 9.46 1z0qA18 ALA 21 HA 0.11 0.14 0.71 -0.75 4.34 4.54 1z0qA18 ALA 21 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1z0qA18 GLU 22 H 0.11 0.10 -0.29 -0.55 8.60 7.97 1z0qA18 GLU 22 HA 0.03 0.16 0.75 -0.75 4.29 4.48 1z0qA18 GLU 22 HB3 0.03 0.22 0.01 -0.04 1.99 2.20 1z0qA18 GLU 22 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.30 1z0qA18 GLU 22 HB2 0.03 -0.16 0.12 -0.04 2.09 2.03 1z0qA18 GLU 22 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1z0qA18 ASP 23 H 0.03 0.02 -0.49 -0.55 8.40 7.41 1z0qA18 ASP 23 HA -0.01 0.28 0.44 -0.75 4.63 4.58 1z0qA18 ASP 23 HB3 -0.10 0.03 -0.10 -0.04 2.70 2.50 1z0qA18 ASP 23 HB2 -0.09 0.03 -0.15 -0.04 2.71 2.46 1z0qA18 VAL 24 H 0.04 -0.02 -0.78 -0.55 8.24 6.93 1z0qA18 VAL 24 HA 0.02 0.21 0.51 -0.75 4.13 4.11 1z0qA18 VAL 24 HB 0.04 -0.08 0.15 -0.04 2.12 2.18 1z0qA18 VAL 24 HG13 0.10 0.07 0.05 -0.04 0.97 1.15 1z0qA18 VAL 24 HG23 0.06 0.03 0.04 -0.04 0.95 1.03 1z0qA18 GLY 25 H 0.03 0.24 0.05 -0.55 8.43 8.19 1z0qA18 GLY 25 HA2 0.01 -0.12 0.39 -0.51 4.01 3.78 1z0qA18 GLY 25 HA3 0.02 0.10 0.32 -0.51 4.01 3.93 1z0qA18 SER 26 H 0.01 0.07 -1.23 -0.55 8.46 6.77 1z0qA18 SER 26 HA 0.01 0.04 0.79 -0.75 4.49 4.58 1z0qA18 SER 26 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 1z0qA18 SER 26 HB2 0.00 0.08 0.17 -0.04 3.95 4.16 1z0qA18 ASN 27 H 0.00 0.18 -0.36 -0.55 8.53 7.81 1z0qA18 ASN 27 HA -0.01 0.45 0.40 -0.75 4.76 4.84 1z0qA18 ASN 27 HB3 -0.01 -0.04 -0.06 -0.04 2.79 2.65 1z0qA18 ASN 27 HD21 0.00 0.10 0.10 -0.04 7.03 7.19 1z0qA18 ASN 27 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.74 1z0qA18 ASN 27 HB2 -0.00 -0.16 0.09 -0.04 2.88 2.77 1z0qA18 LYS 28 H -0.00 -0.14 -0.32 -0.55 8.42 7.41 1z0qA18 LYS 28 HA -0.01 0.22 0.61 -0.75 4.32 4.39 1z0qA18 LYS 28 HB3 -0.01 0.04 0.06 -0.04 1.79 1.85 1z0qA18 LYS 28 HG3 -0.01 -0.16 -0.76 -0.04 1.46 0.49 1z0qA18 LYS 28 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1z0qA18 LYS 28 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1z0qA18 LYS 28 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 1z0qA18 LYS 28 HG2 -0.01 0.27 0.10 -0.04 1.46 1.78 1z0qA18 LYS 28 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1z0qA18 LYS 28 HE2 -0.01 0.07 0.04 -0.04 2.99 3.04 1z0qA18 GLY 29 H -0.00 0.33 0.02 -0.55 8.43 8.23 1z0qA18 GLY 29 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 1z0qA18 GLY 29 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 1z0qA18 ALA 30 H 0.00 -0.14 -0.78 -0.55 8.40 6.93 1z0qA18 ALA 30 HA 0.00 0.08 0.26 -0.75 4.34 3.93 1z0qA18 ALA 30 HB3 0.00 0.01 -0.02 -0.04 1.41 1.37 1z0qA18 ILE 31 H -0.00 0.71 -0.24 -0.55 8.25 8.18 1z0qA18 ILE 31 HA 0.00 0.06 0.30 -0.75 4.18 3.78 1z0qA18 ILE 31 HB -0.00 -0.10 0.20 -0.04 1.89 1.95 1z0qA18 ILE 31 HG13 -0.00 0.03 0.06 -0.04 1.21 1.26 1z0qA18 ILE 31 HG23 -0.00 -0.03 -0.16 -0.04 0.93 0.70 1z0qA18 ILE 31 HD13 -0.00 -0.02 0.00 -0.04 0.88 0.82 1z0qA18 ILE 31 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.45 1z0qA18 ILE 32 H 0.00 -0.21 -0.46 -0.55 8.25 7.04 1z0qA18 ILE 32 HA 0.00 0.18 0.65 -0.75 4.18 4.25 1z0qA18 ILE 32 HB 0.00 -0.06 0.12 -0.04 1.89 1.91 1z0qA18 ILE 32 HG13 -0.00 -0.07 -0.07 -0.04 1.21 1.03 1z0qA18 ILE 32 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1z0qA18 ILE 32 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.75 1z0qA18 ILE 32 HG12 -0.00 0.08 -0.13 -0.04 1.49 1.41 1z0qA18 GLY 33 H 0.00 -0.01 0.12 -0.55 8.43 8.00 1z0qA18 GLY 33 HA2 0.01 -0.10 0.51 -0.51 4.01 3.91 1z0qA18 GLY 33 HA3 0.01 0.25 0.41 -0.51 4.01 4.17 1z0qA18 LEU 34 H 0.01 0.14 0.13 -0.55 8.37 8.10 1z0qA18 LEU 34 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1z0qA18 LEU 34 HB3 0.00 0.10 -0.44 -0.04 1.64 1.27 1z0qA18 LEU 34 HG 0.00 0.11 -0.04 -0.04 1.64 1.68 1z0qA18 LEU 34 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1z0qA18 LEU 34 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1z0qA18 LEU 34 HB2 0.00 -0.03 0.09 -0.04 1.64 1.67 1z0qA18 MET 35 H 0.00 -0.03 -1.35 -0.55 8.47 6.54 1z0qA18 MET 35 HA 0.00 0.28 0.98 -0.75 4.52 5.03 1z0qA18 MET 35 HB3 0.00 -0.31 -0.03 -0.04 2.03 1.65 1z0qA18 MET 35 HG3 0.00 0.15 -0.24 -0.04 2.56 2.43 1z0qA18 MET 35 HE3 0.00 0.03 -0.13 -0.04 2.10 1.96 1z0qA18 MET 35 HB2 0.00 0.26 -0.06 -0.04 2.15 2.31 1z0qA18 MET 35 HG2 0.00 -0.21 -0.01 -0.04 2.63 2.37 1z0qA18 VAL 36 H 0.01 0.01 -0.09 -0.55 8.24 7.61 1z0qA18 VAL 36 HA 0.01 -0.01 0.27 -0.75 4.13 3.65 1z0qA18 VAL 36 HB 0.01 0.20 -0.44 -0.04 2.12 1.84 1z0qA18 VAL 36 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1z0qA18 VAL 36 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.81 1z0qA18 GLY 37 H 0.00 -0.25 -1.56 -0.55 8.43 6.08 1z0qA18 GLY 37 HA2 0.00 0.00 0.14 -0.51 4.01 3.64 1z0qA18 GLY 37 HA3 0.00 0.24 0.84 -0.51 4.01 4.59 1z0qA18 GLY 38 H 0.00 -0.06 0.03 -0.55 8.43 7.86 1z0qA18 GLY 38 HA2 0.00 0.26 0.80 -0.51 4.01 4.56 1z0qA18 GLY 38 HA3 0.00 0.04 0.44 -0.51 4.01 3.99 1z0qA18 VAL 39 H 0.00 0.20 0.19 -0.55 8.24 8.08 1z0qA18 VAL 39 HA 0.00 0.09 0.37 -0.75 4.13 3.83 1z0qA18 VAL 39 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 1z0qA18 VAL 39 HG13 0.00 0.03 -0.01 -0.04 0.97 0.95 1z0qA18 VAL 39 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1z0qA18 VAL 40 H 0.00 -0.22 -0.83 -0.55 8.24 6.64 1z0qA18 VAL 40 HA 0.00 0.06 0.23 -0.75 4.13 3.67 1z0qA18 VAL 40 HB 0.00 -0.25 -0.05 -0.04 2.12 1.78 1z0qA18 VAL 40 HG13 0.00 -0.01 -0.32 -0.04 0.97 0.59 1z0qA18 VAL 40 HG23 0.00 0.02 -0.05 -0.04 0.95 0.87 1z0qA18 ILE 41 H 0.00 0.31 -0.72 -0.55 8.25 7.29 1z0qA18 ILE 41 HA -0.00 -0.04 0.27 -0.75 4.18 3.65 1z0qA18 ILE 41 HB -0.00 -0.00 0.05 -0.04 1.89 1.90 1z0qA18 ILE 41 HG13 -0.00 -0.12 0.08 -0.04 1.21 1.12 1z0qA18 ILE 41 HG23 0.00 0.09 -0.03 -0.04 0.93 0.95 1z0qA18 ILE 41 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.81 1z0qA18 ILE 41 HG12 -0.00 0.07 -0.24 -0.04 1.49 1.28 1z0qA18 ALA 42 H -0.00 0.06 0.07 -0.55 8.40 7.98 1z0qA18 ALA 42 HA -0.00 -0.01 0.21 -0.75 4.34 3.79 1z0qA18 ALA 42 HB3 -0.00 -0.00 -0.09 -0.04 1.41 1.28