============================================================================= 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 -13.075 -3.164 -7.915 -99.200 -91.000 HIS 6 0.900 -21.020 0.863 0.079 -99.200 -91.000 TYR 10 0.840 -16.531 4.264 -0.215 -99.200 -91.000 HIS 13 0.900 -14.526 10.437 -5.806 -99.200 -91.000 HIS 14 0.900 -8.108 6.989 0.294 -99.200 -91.000 PHE 19 1.000 -3.685 4.226 -10.221 -99.200 -91.000 PHE 20 1.000 1.646 11.828 -9.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA16 ASP 1 HA -0.34 0.08 0.17 -0.75 4.63 3.79 1z0qA16 ASP 1 HB3 -1.51 0.08 0.04 -0.04 2.70 1.26 1z0qA16 ASP 1 HB2 -0.57 -0.44 -0.01 -0.04 2.71 1.65 1z0qA16 ALA 2 H -0.09 0.20 0.10 -0.55 8.40 8.06 1z0qA16 ALA 2 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1z0qA16 ALA 2 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1z0qA16 GLU 3 H 0.03 -0.12 -0.13 -0.55 8.60 7.83 1z0qA16 GLU 3 HA 0.11 0.13 0.42 -0.75 4.29 4.19 1z0qA16 GLU 3 HB3 0.20 -0.08 -0.08 -0.04 1.99 1.99 1z0qA16 GLU 3 HG3 0.14 -0.15 0.07 -0.04 2.34 2.35 1z0qA16 GLU 3 HB2 0.05 0.36 -0.39 -0.04 2.09 2.07 1z0qA16 GLU 3 HG2 0.11 -0.02 0.00 -0.04 2.34 2.39 1z0qA16 PHE 4 H 0.25 0.27 0.01 -0.55 8.34 8.32 1z0qA16 PHE 4 HA 0.08 0.01 0.32 -0.75 4.62 4.27 1z0qA16 PHE 4 HB3 0.04 0.08 -0.04 -0.04 3.06 3.10 1z0qA16 PHE 4 HD2 0.04 -0.06 -0.00 -0.04 7.28 7.21 1z0qA16 PHE 4 HE2 0.03 0.04 -0.02 -0.04 7.38 7.38 1z0qA16 PHE 4 HZ 0.02 0.08 -0.03 -0.04 7.32 7.35 1z0qA16 PHE 4 HB2 0.03 -0.01 0.08 -0.04 3.15 3.21 1z0qA16 ARG 5 H 0.17 -0.07 -0.53 -0.55 8.46 7.48 1z0qA16 ARG 5 HA 0.09 0.08 0.27 -0.75 4.34 4.02 1z0qA16 ARG 5 HB3 0.06 -0.10 0.02 -0.04 1.80 1.74 1z0qA16 ARG 5 HG3 -0.00 0.06 -0.43 -0.04 1.67 1.25 1z0qA16 ARG 5 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1z0qA16 ARG 5 HB2 0.03 0.07 0.04 -0.04 1.90 1.99 1z0qA16 ARG 5 HG2 0.12 -0.08 -0.06 -0.04 1.67 1.60 1z0qA16 ARG 5 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.13 1z0qA16 HIS 6 H 0.24 0.54 -0.25 -0.55 8.41 8.40 1z0qA16 HIS 6 HA 0.05 0.24 0.91 -0.75 4.63 5.08 1z0qA16 HIS 6 HB3 0.20 -0.00 0.04 -0.04 3.20 3.39 1z0qA16 HIS 6 HD2 0.09 0.01 -0.01 -0.04 6.97 7.01 1z0qA16 HIS 6 HE1 0.05 0.02 0.02 -0.04 7.75 7.80 1z0qA16 HIS 6 HB2 0.11 -0.01 0.05 -0.04 3.26 3.37 1z0qA16 ASP 7 H 0.29 0.36 0.09 -0.55 8.40 8.60 1z0qA16 ASP 7 HA 0.46 0.09 0.36 -0.75 4.63 4.78 1z0qA16 ASP 7 HB3 0.11 -0.02 0.13 -0.04 2.70 2.88 1z0qA16 ASP 7 HB2 0.08 0.01 -0.02 -0.04 2.71 2.73 1z0qA16 SER 8 H 0.13 0.72 -0.76 -0.55 8.46 8.00 1z0qA16 SER 8 HA -0.05 -0.14 0.43 -0.75 4.49 3.98 1z0qA16 SER 8 HB3 0.01 0.16 -0.08 -0.04 3.93 3.99 1z0qA16 SER 8 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.94 1z0qA16 GLY 9 H -0.23 0.68 -0.47 -0.55 8.43 7.86 1z0qA16 GLY 9 HA2 -0.31 0.14 0.68 -0.51 4.01 4.00 1z0qA16 GLY 9 HA3 -0.88 0.05 0.35 -0.51 4.01 3.02 1z0qA16 TYR 10 H 0.03 0.19 -0.21 -0.55 8.29 7.74 1z0qA16 TYR 10 HA 0.18 0.08 0.42 -0.75 4.56 4.48 1z0qA16 TYR 10 HB3 0.03 0.08 0.16 -0.04 2.98 3.21 1z0qA16 TYR 10 HD2 0.00 -0.00 0.06 -0.04 7.15 7.17 1z0qA16 TYR 10 HE2 -0.07 -0.08 -0.38 -0.04 6.85 6.28 1z0qA16 TYR 10 HB2 0.06 -0.02 -0.06 -0.04 3.06 2.99 1z0qA16 GLU 11 H 0.45 0.78 0.39 -0.55 8.60 9.67 1z0qA16 GLU 11 HA 0.13 0.03 0.40 -0.75 4.29 4.10 1z0qA16 GLU 11 HB3 -0.06 -0.17 0.05 -0.04 1.99 1.76 1z0qA16 GLU 11 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.23 1z0qA16 GLU 11 HB2 0.09 -0.03 0.23 -0.04 2.09 2.34 1z0qA16 GLU 11 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.18 1z0qA16 VAL 12 H -0.04 0.15 -0.03 -0.55 8.24 7.77 1z0qA16 VAL 12 HA 0.01 0.05 0.28 -0.75 4.13 3.71 1z0qA16 VAL 12 HB -0.09 -0.02 0.08 -0.04 2.12 2.04 1z0qA16 VAL 12 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.67 1z0qA16 VAL 12 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 1z0qA16 HIS 13 H 0.12 -0.07 -1.17 -0.55 8.41 6.74 1z0qA16 HIS 13 HA 0.05 0.07 0.51 -0.75 4.63 4.50 1z0qA16 HIS 13 HB3 0.06 -0.03 0.10 -0.04 3.20 3.29 1z0qA16 HIS 13 HD2 0.02 0.01 -0.00 -0.04 6.97 6.95 1z0qA16 HIS 13 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 1z0qA16 HIS 13 HB2 0.07 -0.12 0.09 -0.04 3.26 3.26 1z0qA16 HIS 14 H 0.29 0.71 0.28 -0.55 8.41 9.15 1z0qA16 HIS 14 HA 0.07 -0.02 0.40 -0.75 4.63 4.33 1z0qA16 HIS 14 HB3 0.06 0.01 0.08 -0.04 3.20 3.30 1z0qA16 HIS 14 HD2 0.04 -0.11 0.10 -0.04 6.97 6.95 1z0qA16 HIS 14 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 1z0qA16 HIS 14 HB2 0.08 0.02 0.09 -0.04 3.26 3.42 1z0qA16 GLN 15 H 0.18 0.59 -0.35 -0.55 8.47 8.34 1z0qA16 GLN 15 HA 0.13 -0.15 0.26 -0.75 4.36 3.85 1z0qA16 GLN 15 HB3 0.14 0.01 -0.03 -0.04 2.02 2.09 1z0qA16 GLN 15 HG3 0.15 0.25 -0.24 -0.04 2.39 2.51 1z0qA16 GLN 15 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.74 1z0qA16 GLN 15 HE22 0.11 -0.06 -0.01 -0.04 7.69 7.69 1z0qA16 GLN 15 HB2 0.41 -0.09 0.02 -0.04 2.15 2.45 1z0qA16 GLN 15 HG2 0.13 -0.14 0.00 -0.04 2.40 2.35 1z0qA16 LYS 16 H 0.18 1.81 -0.43 -0.55 8.42 9.42 1z0qA16 LYS 16 HA 0.10 -0.02 0.38 -0.75 4.32 4.02 1z0qA16 LYS 16 HB3 0.12 0.16 0.06 -0.04 1.79 2.09 1z0qA16 LYS 16 HG3 0.06 -0.05 -0.07 -0.04 1.46 1.37 1z0qA16 LYS 16 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1z0qA16 LYS 16 HE3 0.10 -0.08 0.03 -0.04 2.99 3.00 1z0qA16 LYS 16 HB2 0.10 -0.08 0.12 -0.04 1.87 1.97 1z0qA16 LYS 16 HG2 0.11 0.05 -0.53 -0.04 1.46 1.05 1z0qA16 LYS 16 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1z0qA16 LYS 16 HE2 0.16 0.12 0.17 -0.04 2.99 3.40 1z0qA16 LEU 17 H 0.16 0.24 -0.26 -0.55 8.37 7.97 1z0qA16 LEU 17 HA 0.22 0.18 1.05 -0.75 4.35 5.04 1z0qA16 LEU 17 HB3 0.11 -0.02 0.04 -0.04 1.64 1.73 1z0qA16 LEU 17 HG 0.18 0.03 0.11 -0.04 1.64 1.92 1z0qA16 LEU 17 HD13 0.06 0.01 -0.01 -0.04 0.93 0.94 1z0qA16 LEU 17 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1z0qA16 LEU 17 HB2 0.11 0.02 -0.03 -0.04 1.64 1.70 1z0qA16 VAL 18 H 0.14 0.24 0.11 -0.55 8.24 8.17 1z0qA16 VAL 18 HA 0.04 0.01 0.32 -0.75 4.13 3.75 1z0qA16 VAL 18 HB -0.05 0.05 -0.10 -0.04 2.12 1.98 1z0qA16 VAL 18 HG13 -0.17 0.01 0.00 -0.04 0.97 0.76 1z0qA16 VAL 18 HG23 0.06 -0.07 -0.21 -0.04 0.95 0.69 1z0qA16 PHE 19 H 0.25 0.41 -0.52 -0.55 8.34 7.93 1z0qA16 PHE 19 HA 0.02 0.02 0.38 -0.75 4.62 4.28 1z0qA16 PHE 19 HB3 0.01 -0.01 0.04 -0.04 3.06 3.06 1z0qA16 PHE 19 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.10 1z0qA16 PHE 19 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 1z0qA16 PHE 19 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1z0qA16 PHE 19 HB2 0.03 0.28 0.08 -0.04 3.15 3.50 1z0qA16 PHE 20 H 0.35 0.32 0.07 -0.55 8.34 8.53 1z0qA16 PHE 20 HA 0.12 0.00 0.39 -0.75 4.62 4.38 1z0qA16 PHE 20 HB3 0.06 -0.05 0.05 -0.04 3.06 3.08 1z0qA16 PHE 20 HD2 0.04 0.00 0.10 -0.04 7.28 7.38 1z0qA16 PHE 20 HE2 0.02 -0.01 0.03 -0.04 7.38 7.38 1z0qA16 PHE 20 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1z0qA16 PHE 20 HB2 0.07 0.09 0.27 -0.04 3.15 3.54 1z0qA16 ALA 21 H 0.20 0.34 -0.36 -0.55 8.40 8.02 1z0qA16 ALA 21 HA 0.08 -0.01 0.56 -0.75 4.34 4.21 1z0qA16 ALA 21 HB3 0.03 0.00 0.00 -0.04 1.41 1.41 1z0qA16 GLU 22 H 0.07 0.74 0.05 -0.55 8.60 8.91 1z0qA16 GLU 22 HA -0.03 -0.06 0.31 -0.75 4.29 3.76 1z0qA16 GLU 22 HB3 -0.23 -0.01 0.02 -0.04 1.99 1.73 1z0qA16 GLU 22 HG3 -0.22 -0.03 -0.03 -0.04 2.34 2.01 1z0qA16 GLU 22 HB2 -0.10 0.12 0.09 -0.04 2.09 2.16 1z0qA16 GLU 22 HG2 -0.11 -0.07 -0.03 -0.04 2.34 2.08 1z0qA16 ASP 23 H 0.11 0.47 -0.42 -0.55 8.40 8.01 1z0qA16 ASP 23 HA 0.03 0.10 0.42 -0.75 4.63 4.42 1z0qA16 ASP 23 HB3 0.12 -0.04 0.04 -0.04 2.70 2.77 1z0qA16 ASP 23 HB2 0.16 0.11 0.10 -0.04 2.71 3.04 1z0qA16 VAL 24 H 0.12 0.34 0.04 -0.55 8.24 8.19 1z0qA16 VAL 24 HA 0.05 0.02 0.29 -0.75 4.13 3.75 1z0qA16 VAL 24 HB 0.03 -0.04 0.05 -0.04 2.12 2.12 1z0qA16 VAL 24 HG13 0.07 -0.01 0.04 -0.04 0.97 1.03 1z0qA16 VAL 24 HG23 0.10 0.06 0.24 -0.04 0.95 1.31 1z0qA16 GLY 25 H 0.03 0.38 0.03 -0.55 8.43 8.32 1z0qA16 GLY 25 HA2 0.01 -0.11 0.32 -0.51 4.01 3.72 1z0qA16 GLY 25 HA3 0.00 0.09 0.23 -0.51 4.01 3.82 1z0qA16 SER 26 H 0.01 0.32 -1.15 -0.55 8.46 7.09 1z0qA16 SER 26 HA -0.00 -0.21 -0.29 -0.75 4.49 3.23 1z0qA16 SER 26 HB3 -0.01 -0.15 0.26 -0.04 3.93 4.00 1z0qA16 SER 26 HB2 -0.01 0.28 0.25 -0.04 3.95 4.43 1z0qA16 ASN 27 H 0.01 0.18 -0.66 -0.55 8.53 7.51 1z0qA16 ASN 27 HA 0.02 0.12 0.43 -0.75 4.76 4.57 1z0qA16 ASN 27 HB3 0.01 -0.24 0.13 -0.04 2.79 2.65 1z0qA16 ASN 27 HD21 0.01 -0.01 -0.15 -0.04 7.03 6.83 1z0qA16 ASN 27 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 1z0qA16 ASN 27 HB2 0.01 0.08 0.10 -0.04 2.88 3.04 1z0qA16 LYS 28 H 0.00 -0.15 0.10 -0.55 8.42 7.81 1z0qA16 LYS 28 HA 0.00 0.28 0.78 -0.75 4.32 4.64 1z0qA16 LYS 28 HB3 0.00 0.01 0.00 -0.04 1.79 1.76 1z0qA16 LYS 28 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.27 1z0qA16 LYS 28 HD3 0.00 -0.00 0.07 -0.04 1.68 1.71 1z0qA16 LYS 28 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1z0qA16 LYS 28 HB2 0.00 -0.08 0.05 -0.04 1.87 1.80 1z0qA16 LYS 28 HG2 0.01 0.38 -0.22 -0.04 1.46 1.58 1z0qA16 LYS 28 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1z0qA16 LYS 28 HE2 0.01 0.08 0.05 -0.04 2.99 3.08 1z0qA16 GLY 29 H 0.00 0.03 0.19 -0.55 8.43 8.10 1z0qA16 GLY 29 HA2 -0.00 0.17 0.57 -0.51 4.01 4.23 1z0qA16 GLY 29 HA3 -0.00 0.06 0.40 -0.51 4.01 3.95 1z0qA16 ALA 30 H -0.00 0.17 0.16 -0.55 8.40 8.18 1z0qA16 ALA 30 HA -0.01 -0.00 0.27 -0.75 4.34 3.85 1z0qA16 ALA 30 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1z0qA16 ILE 31 H -0.00 -0.14 -1.67 -0.55 8.25 5.88 1z0qA16 ILE 31 HA -0.00 0.17 0.10 -0.75 4.18 3.69 1z0qA16 ILE 31 HB -0.00 0.22 -0.16 -0.04 1.89 1.91 1z0qA16 ILE 31 HG13 0.00 -0.04 -0.03 -0.04 1.21 1.10 1z0qA16 ILE 31 HG23 -0.00 -0.06 -0.18 -0.04 0.93 0.65 1z0qA16 ILE 31 HD13 0.00 0.05 0.01 -0.04 0.88 0.91 1z0qA16 ILE 31 HG12 0.00 -0.36 -1.18 -0.04 1.49 -0.09 1z0qA16 ILE 32 H -0.01 0.08 -0.35 -0.55 8.25 7.43 1z0qA16 ILE 32 HA -0.02 0.28 0.81 -0.75 4.18 4.50 1z0qA16 ILE 32 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 1z0qA16 ILE 32 HG13 -0.01 0.35 -0.19 -0.04 1.21 1.32 1z0qA16 ILE 32 HG23 -0.01 -0.09 -0.28 -0.04 0.93 0.51 1z0qA16 ILE 32 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.74 1z0qA16 ILE 32 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.32 1z0qA16 GLY 33 H -0.01 0.20 0.08 -0.55 8.43 8.15 1z0qA16 GLY 33 HA2 -0.01 0.08 0.39 -0.51 4.01 3.97 1z0qA16 GLY 33 HA3 -0.01 0.11 0.36 -0.51 4.01 3.96 1z0qA16 LEU 34 H -0.01 0.25 0.34 -0.55 8.37 8.41 1z0qA16 LEU 34 HA -0.01 0.02 0.39 -0.75 4.35 3.99 1z0qA16 LEU 34 HB3 -0.02 0.12 0.16 -0.04 1.64 1.86 1z0qA16 LEU 34 HG -0.02 0.05 -0.26 -0.04 1.64 1.36 1z0qA16 LEU 34 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 1z0qA16 LEU 34 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1z0qA16 LEU 34 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 1z0qA16 MET 35 H -0.02 0.50 -1.11 -0.55 8.47 7.30 1z0qA16 MET 35 HA -0.02 0.17 0.49 -0.75 4.52 4.41 1z0qA16 MET 35 HB3 -0.02 -0.08 -0.06 -0.04 2.03 1.84 1z0qA16 MET 35 HG3 -0.04 0.12 -0.13 -0.04 2.56 2.47 1z0qA16 MET 35 HE3 -0.06 0.06 0.08 -0.04 2.10 2.14 1z0qA16 MET 35 HB2 -0.02 0.16 0.00 -0.04 2.15 2.25 1z0qA16 MET 35 HG2 -0.02 -0.27 -0.14 -0.04 2.63 2.16 1z0qA16 VAL 36 H -0.01 1.06 -0.36 -0.55 8.24 8.38 1z0qA16 VAL 36 HA -0.01 -0.01 0.27 -0.75 4.13 3.64 1z0qA16 VAL 36 HB -0.01 0.19 0.10 -0.04 2.12 2.35 1z0qA16 VAL 36 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 1z0qA16 VAL 36 HG23 -0.01 -0.06 0.10 -0.04 0.95 0.94 1z0qA16 GLY 37 H -0.01 0.10 -0.90 -0.55 8.43 7.08 1z0qA16 GLY 37 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 1z0qA16 GLY 37 HA3 -0.00 -0.00 0.19 -0.51 4.01 3.69 1z0qA16 GLY 38 H -0.00 0.64 -0.14 -0.55 8.43 8.38 1z0qA16 GLY 38 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 1z0qA16 GLY 38 HA3 0.00 0.19 0.90 -0.51 4.01 4.60 1z0qA16 VAL 39 H -0.01 0.27 0.15 -0.55 8.24 8.10 1z0qA16 VAL 39 HA -0.02 0.04 0.38 -0.75 4.13 3.77 1z0qA16 VAL 39 HB 0.02 0.19 -0.33 -0.04 2.12 1.97 1z0qA16 VAL 39 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1z0qA16 VAL 39 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 1z0qA16 VAL 40 H 0.00 0.15 -1.65 -0.55 8.24 6.20 1z0qA16 VAL 40 HA 0.01 -0.08 0.26 -0.75 4.13 3.56 1z0qA16 VAL 40 HB -0.02 -0.13 -0.46 -0.04 2.12 1.47 1z0qA16 VAL 40 HG13 -0.03 0.10 -0.03 -0.04 0.97 0.97 1z0qA16 VAL 40 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1z0qA16 ILE 41 H 0.03 0.05 0.05 -0.55 8.25 7.83 1z0qA16 ILE 41 HA 0.09 0.08 0.31 -0.75 4.18 3.91 1z0qA16 ILE 41 HB 0.05 0.02 0.03 -0.04 1.89 1.94 1z0qA16 ILE 41 HG13 0.06 0.04 0.02 -0.04 1.21 1.29 1z0qA16 ILE 41 HG23 0.13 -0.00 0.01 -0.04 0.93 1.03 1z0qA16 ILE 41 HD13 0.13 0.01 -0.07 -0.04 0.88 0.91 1z0qA16 ILE 41 HG12 0.04 0.01 0.06 -0.04 1.49 1.56 1z0qA16 ALA 42 H 0.06 0.05 0.04 -0.55 8.40 8.01 1z0qA16 ALA 42 HA -0.02 0.18 0.17 -0.75 4.34 3.91 1z0qA16 ALA 42 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45