============================================================================= 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 -12.848 -4.537 -5.711 -99.200 -91.000 HIS 6 0.900 -21.145 1.397 0.186 -99.200 -91.000 TYR 10 0.840 -16.727 4.859 -0.736 -99.200 -91.000 HIS 13 0.900 -13.874 10.648 -7.064 -99.200 -91.000 HIS 14 0.900 -8.433 7.110 0.250 -99.200 -91.000 PHE 19 1.000 -3.839 4.111 -9.774 -99.200 -91.000 PHE 20 1.000 0.975 11.459 -10.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA11 ASP 1 HA 0.06 0.03 0.15 -0.75 4.63 4.12 1z0qA11 ASP 1 HB3 0.06 0.04 0.07 -0.04 2.70 2.82 1z0qA11 ASP 1 HB2 0.06 -0.04 -0.10 -0.04 2.71 2.59 1z0qA11 ALA 2 H 0.21 0.00 0.01 -0.55 8.40 8.08 1z0qA11 ALA 2 HA 0.04 0.32 0.85 -0.75 4.34 4.79 1z0qA11 ALA 2 HB3 0.10 -0.08 0.15 -0.04 1.41 1.53 1z0qA11 GLU 3 H 0.12 -0.05 0.22 -0.55 8.60 8.34 1z0qA11 GLU 3 HA 0.07 0.36 0.99 -0.75 4.29 4.95 1z0qA11 GLU 3 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1z0qA11 GLU 3 HG3 -0.11 0.02 0.14 -0.04 2.34 2.35 1z0qA11 GLU 3 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 1z0qA11 GLU 3 HG2 -0.06 0.02 0.04 -0.04 2.34 2.30 1z0qA11 PHE 4 H 0.25 -0.23 0.14 -0.55 8.34 7.94 1z0qA11 PHE 4 HA 0.08 0.08 0.34 -0.75 4.62 4.37 1z0qA11 PHE 4 HB3 0.04 0.04 -0.08 -0.04 3.06 3.01 1z0qA11 PHE 4 HD2 0.03 -0.08 -0.00 -0.04 7.28 7.19 1z0qA11 PHE 4 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 1z0qA11 PHE 4 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1z0qA11 PHE 4 HB2 0.04 -0.01 -0.57 -0.04 3.15 2.57 1z0qA11 ARG 5 H 0.20 0.17 0.14 -0.55 8.46 8.43 1z0qA11 ARG 5 HA 0.10 0.16 0.34 -0.75 4.34 4.19 1z0qA11 ARG 5 HB3 0.10 0.09 -0.02 -0.04 1.80 1.93 1z0qA11 ARG 5 HG3 0.06 0.04 0.05 -0.04 1.67 1.79 1z0qA11 ARG 5 HD3 0.04 0.04 0.05 -0.04 3.22 3.31 1z0qA11 ARG 5 HB2 0.11 -0.09 0.17 -0.04 1.90 2.04 1z0qA11 ARG 5 HG2 0.08 0.00 0.07 -0.04 1.67 1.79 1z0qA11 ARG 5 HD2 0.06 0.01 0.14 -0.04 3.22 3.39 1z0qA11 HIS 6 H 0.25 -0.34 -0.59 -0.55 8.41 7.18 1z0qA11 HIS 6 HA 0.06 0.34 0.91 -0.75 4.63 5.19 1z0qA11 HIS 6 HB3 0.20 0.02 0.04 -0.04 3.20 3.41 1z0qA11 HIS 6 HD2 0.04 0.05 -0.00 -0.04 6.97 7.02 1z0qA11 HIS 6 HE1 0.13 0.03 -0.02 -0.04 7.75 7.84 1z0qA11 HIS 6 HB2 0.11 -0.09 0.02 -0.04 3.26 3.26 1z0qA11 ASP 7 H 0.29 -0.10 -0.02 -0.55 8.40 8.02 1z0qA11 ASP 7 HA 0.43 0.14 0.33 -0.75 4.63 4.77 1z0qA11 ASP 7 HB3 0.15 0.04 0.10 -0.04 2.70 2.94 1z0qA11 ASP 7 HB2 0.08 0.09 -0.02 -0.04 2.71 2.82 1z0qA11 SER 8 H 0.05 0.37 -0.92 -0.55 8.46 7.40 1z0qA11 SER 8 HA -0.08 -0.06 0.41 -0.75 4.49 4.00 1z0qA11 SER 8 HB3 -0.07 0.11 -0.07 -0.04 3.93 3.86 1z0qA11 SER 8 HB2 -0.08 0.13 0.01 -0.04 3.95 3.97 1z0qA11 GLY 9 H -0.26 0.40 -0.64 -0.55 8.43 7.39 1z0qA11 GLY 9 HA2 -0.41 0.16 0.76 -0.51 4.01 4.01 1z0qA11 GLY 9 HA3 -1.07 0.05 0.33 -0.51 4.01 2.81 1z0qA11 TYR 10 H 0.07 0.21 -0.06 -0.55 8.29 7.96 1z0qA11 TYR 10 HA 0.12 0.08 0.45 -0.75 4.56 4.45 1z0qA11 TYR 10 HB3 0.03 0.10 0.15 -0.04 2.98 3.22 1z0qA11 TYR 10 HD2 -0.01 0.01 0.06 -0.04 7.15 7.17 1z0qA11 TYR 10 HE2 -0.07 -0.08 -0.41 -0.04 6.85 6.24 1z0qA11 TYR 10 HB2 0.07 -0.02 -0.07 -0.04 3.06 3.00 1z0qA11 GLU 11 H 0.46 0.75 0.39 -0.55 8.60 9.65 1z0qA11 GLU 11 HA 0.16 0.03 0.37 -0.75 4.29 4.09 1z0qA11 GLU 11 HB3 0.12 -0.04 0.18 -0.04 1.99 2.22 1z0qA11 GLU 11 HG3 -0.04 0.08 -0.17 -0.04 2.34 2.16 1z0qA11 GLU 11 HB2 0.03 0.02 0.02 -0.04 2.09 2.12 1z0qA11 GLU 11 HG2 -0.00 -0.09 0.05 -0.04 2.34 2.26 1z0qA11 VAL 12 H 0.03 0.09 -0.24 -0.55 8.24 7.58 1z0qA11 VAL 12 HA 0.07 0.09 0.38 -0.75 4.13 3.93 1z0qA11 VAL 12 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 1z0qA11 VAL 12 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.66 1z0qA11 VAL 12 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.85 1z0qA11 HIS 13 H 0.15 -0.05 -0.39 -0.55 8.41 7.58 1z0qA11 HIS 13 HA 0.06 0.10 0.50 -0.75 4.63 4.54 1z0qA11 HIS 13 HB3 0.07 0.01 0.06 -0.04 3.20 3.30 1z0qA11 HIS 13 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 1z0qA11 HIS 13 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1z0qA11 HIS 13 HB2 0.06 -0.08 0.14 -0.04 3.26 3.34 1z0qA11 HIS 14 H 0.31 0.73 0.17 -0.55 8.41 9.08 1z0qA11 HIS 14 HA 0.08 0.00 0.35 -0.75 4.63 4.31 1z0qA11 HIS 14 HB3 0.08 0.07 -0.00 -0.04 3.20 3.31 1z0qA11 HIS 14 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1z0qA11 HIS 14 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1z0qA11 HIS 14 HB2 0.10 -0.04 -0.03 -0.04 3.26 3.24 1z0qA11 GLN 15 H 0.20 0.44 -0.61 -0.55 8.47 7.96 1z0qA11 GLN 15 HA 0.11 -0.11 0.35 -0.75 4.36 3.96 1z0qA11 GLN 15 HB3 0.41 0.08 -0.06 -0.04 2.02 2.41 1z0qA11 GLN 15 HG3 0.05 -0.18 -0.04 -0.04 2.39 2.18 1z0qA11 GLN 15 HE21 0.09 0.04 -0.03 -0.04 6.97 7.02 1z0qA11 GLN 15 HE22 -0.04 -0.05 -0.05 -0.04 7.69 7.51 1z0qA11 GLN 15 HB2 0.17 0.26 0.08 -0.04 2.15 2.61 1z0qA11 GLN 15 HG2 0.04 -0.00 -0.00 -0.04 2.40 2.40 1z0qA11 LYS 16 H 0.20 2.09 -0.26 -0.55 8.42 9.90 1z0qA11 LYS 16 HA 0.14 -0.02 0.38 -0.75 4.32 4.07 1z0qA11 LYS 16 HB3 0.12 0.16 0.06 -0.04 1.79 2.09 1z0qA11 LYS 16 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.35 1z0qA11 LYS 16 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1z0qA11 LYS 16 HE3 0.10 -0.09 0.05 -0.04 2.99 3.00 1z0qA11 LYS 16 HB2 0.10 -0.08 0.11 -0.04 1.87 1.96 1z0qA11 LYS 16 HG2 0.10 0.07 -0.47 -0.04 1.46 1.12 1z0qA11 LYS 16 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1z0qA11 LYS 16 HE2 0.16 0.04 0.12 -0.04 2.99 3.28 1z0qA11 LEU 17 H 0.16 0.07 -0.42 -0.55 8.37 7.63 1z0qA11 LEU 17 HA 0.22 0.18 1.06 -0.75 4.35 5.06 1z0qA11 LEU 17 HB3 0.09 -0.00 0.00 -0.04 1.64 1.69 1z0qA11 LEU 17 HG 0.07 0.07 0.02 -0.04 1.64 1.75 1z0qA11 LEU 17 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1z0qA11 LEU 17 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1z0qA11 LEU 17 HB2 0.09 0.01 0.00 -0.04 1.64 1.70 1z0qA11 VAL 18 H 0.14 0.18 0.12 -0.55 8.24 8.13 1z0qA11 VAL 18 HA 0.07 0.03 0.34 -0.75 4.13 3.82 1z0qA11 VAL 18 HB -0.03 0.03 -0.05 -0.04 2.12 2.03 1z0qA11 VAL 18 HG13 -0.04 0.01 0.03 -0.04 0.97 0.93 1z0qA11 VAL 18 HG23 0.07 -0.09 0.02 -0.04 0.95 0.91 1z0qA11 PHE 19 H 0.26 0.55 -0.49 -0.55 8.34 8.11 1z0qA11 PHE 19 HA 0.02 0.01 0.41 -0.75 4.62 4.30 1z0qA11 PHE 19 HB3 0.02 0.00 0.03 -0.04 3.06 3.08 1z0qA11 PHE 19 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 1z0qA11 PHE 19 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1z0qA11 PHE 19 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 1z0qA11 PHE 19 HB2 0.03 0.18 0.06 -0.04 3.15 3.38 1z0qA11 PHE 20 H 0.37 0.33 0.06 -0.55 8.34 8.55 1z0qA11 PHE 20 HA 0.14 -0.01 0.38 -0.75 4.62 4.37 1z0qA11 PHE 20 HB3 0.06 -0.02 0.01 -0.04 3.06 3.07 1z0qA11 PHE 20 HD2 0.03 0.03 0.08 -0.04 7.28 7.39 1z0qA11 PHE 20 HE2 0.01 -0.01 0.03 -0.04 7.38 7.37 1z0qA11 PHE 20 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1z0qA11 PHE 20 HB2 0.08 0.10 0.28 -0.04 3.15 3.57 1z0qA11 ALA 21 H 0.21 0.36 -0.46 -0.55 8.40 7.97 1z0qA11 ALA 21 HA 0.13 0.07 0.70 -0.75 4.34 4.49 1z0qA11 ALA 21 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 1z0qA11 GLU 22 H 0.08 0.45 0.08 -0.55 8.60 8.66 1z0qA11 GLU 22 HA -0.02 0.00 0.49 -0.75 4.29 4.01 1z0qA11 GLU 22 HB3 -0.25 -0.05 0.00 -0.04 1.99 1.65 1z0qA11 GLU 22 HG3 -0.11 -0.01 0.08 -0.04 2.34 2.25 1z0qA11 GLU 22 HB2 -0.09 0.16 0.16 -0.04 2.09 2.28 1z0qA11 GLU 22 HG2 -0.15 -0.08 -0.03 -0.04 2.34 2.05 1z0qA11 ASP 23 H 0.10 0.62 -0.22 -0.55 8.40 8.35 1z0qA11 ASP 23 HA 0.01 0.13 0.49 -0.75 4.63 4.51 1z0qA11 ASP 23 HB3 0.07 -0.02 -0.10 -0.04 2.70 2.62 1z0qA11 ASP 23 HB2 0.18 0.15 0.00 -0.04 2.71 3.00 1z0qA11 VAL 24 H 0.09 0.29 -0.38 -0.55 8.24 7.69 1z0qA11 VAL 24 HA 0.05 -0.04 0.86 -0.75 4.13 4.25 1z0qA11 VAL 24 HB 0.14 0.16 0.16 -0.04 2.12 2.54 1z0qA11 VAL 24 HG13 0.09 0.06 0.19 -0.04 0.97 1.27 1z0qA11 VAL 24 HG23 0.07 -0.02 0.03 -0.04 0.95 0.99 1z0qA11 GLY 25 H 0.03 -0.04 0.17 -0.55 8.43 8.04 1z0qA11 GLY 25 HA2 0.02 0.00 0.43 -0.51 4.01 3.94 1z0qA11 GLY 25 HA3 0.02 0.27 0.56 -0.51 4.01 4.35 1z0qA11 SER 26 H 0.01 0.41 -1.20 -0.55 8.46 7.14 1z0qA11 SER 26 HA -0.01 0.07 0.74 -0.75 4.49 4.55 1z0qA11 SER 26 HB3 -0.03 0.09 0.26 -0.04 3.93 4.20 1z0qA11 SER 26 HB2 -0.01 0.16 0.06 -0.04 3.95 4.12 1z0qA11 ASN 27 H 0.01 -0.20 -0.67 -0.55 8.53 7.12 1z0qA11 ASN 27 HA -0.00 0.16 0.51 -0.75 4.76 4.67 1z0qA11 ASN 27 HB3 0.01 -0.03 0.18 -0.04 2.79 2.91 1z0qA11 ASN 27 HD21 -0.05 0.27 -0.00 -0.04 7.03 7.21 1z0qA11 ASN 27 HD22 -0.05 -0.09 0.04 -0.04 7.74 7.60 1z0qA11 ASN 27 HB2 0.01 0.05 -0.14 -0.04 2.88 2.76 1z0qA11 LYS 28 H 0.02 0.55 0.23 -0.55 8.42 8.67 1z0qA11 LYS 28 HA 0.01 0.20 0.51 -0.75 4.32 4.28 1z0qA11 LYS 28 HB3 0.02 0.02 0.01 -0.04 1.79 1.81 1z0qA11 LYS 28 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 1z0qA11 LYS 28 HD3 0.01 0.01 0.08 -0.04 1.68 1.75 1z0qA11 LYS 28 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1z0qA11 LYS 28 HB2 0.02 0.09 0.23 -0.04 1.87 2.18 1z0qA11 LYS 28 HG2 0.01 0.01 0.02 -0.04 1.46 1.47 1z0qA11 LYS 28 HD2 0.01 -0.00 0.01 -0.04 1.69 1.68 1z0qA11 LYS 28 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1z0qA11 GLY 29 H 0.02 -0.14 -0.01 -0.55 8.43 7.75 1z0qA11 GLY 29 HA2 0.01 0.11 0.36 -0.51 4.01 3.99 1z0qA11 GLY 29 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1z0qA11 ALA 30 H 0.01 -0.06 -1.12 -0.55 8.40 6.68 1z0qA11 ALA 30 HA 0.00 0.14 0.30 -0.75 4.34 4.03 1z0qA11 ALA 30 HB3 0.00 -0.02 -0.05 -0.04 1.41 1.30 1z0qA11 ILE 31 H 0.00 -0.20 -0.22 -0.55 8.25 7.28 1z0qA11 ILE 31 HA -0.00 -0.06 0.17 -0.75 4.18 3.54 1z0qA11 ILE 31 HB 0.00 0.06 -0.39 -0.04 1.89 1.52 1z0qA11 ILE 31 HG13 0.00 -0.13 0.09 -0.04 1.21 1.13 1z0qA11 ILE 31 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 1z0qA11 ILE 31 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.82 1z0qA11 ILE 31 HG12 -0.00 -0.02 0.13 -0.04 1.49 1.56 1z0qA11 ILE 32 H -0.00 -0.06 -0.87 -0.55 8.25 6.77 1z0qA11 ILE 32 HA -0.00 0.18 0.46 -0.75 4.18 4.06 1z0qA11 ILE 32 HB -0.00 -0.08 0.08 -0.04 1.89 1.85 1z0qA11 ILE 32 HG13 0.00 0.19 -0.13 -0.04 1.21 1.23 1z0qA11 ILE 32 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 1z0qA11 ILE 32 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1z0qA11 ILE 32 HG12 -0.00 0.05 -0.08 -0.04 1.49 1.41 1z0qA11 GLY 33 H -0.00 0.20 0.02 -0.55 8.43 8.10 1z0qA11 GLY 33 HA2 -0.00 0.11 0.33 -0.51 4.01 3.93 1z0qA11 GLY 33 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 1z0qA11 LEU 34 H -0.01 0.17 0.20 -0.55 8.37 8.18 1z0qA11 LEU 34 HA -0.01 0.01 0.37 -0.75 4.35 3.96 1z0qA11 LEU 34 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1z0qA11 LEU 34 HG -0.02 0.02 0.06 -0.04 1.64 1.66 1z0qA11 LEU 34 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1z0qA11 LEU 34 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1z0qA11 LEU 34 HB2 -0.02 0.06 0.19 -0.04 1.64 1.82 1z0qA11 MET 35 H -0.01 1.03 -0.40 -0.55 8.47 8.54 1z0qA11 MET 35 HA -0.01 0.12 0.66 -0.75 4.52 4.54 1z0qA11 MET 35 HB3 -0.00 -0.04 -0.09 -0.04 2.03 1.85 1z0qA11 MET 35 HG3 -0.01 -0.07 -0.05 -0.04 2.56 2.40 1z0qA11 MET 35 HE3 -0.00 0.04 0.01 -0.04 2.10 2.11 1z0qA11 MET 35 HB2 -0.01 0.25 0.14 -0.04 2.15 2.49 1z0qA11 MET 35 HG2 -0.00 0.09 -0.04 -0.04 2.63 2.64 1z0qA11 VAL 36 H -0.00 0.06 -0.79 -0.55 8.24 6.96 1z0qA11 VAL 36 HA -0.00 0.01 0.19 -0.75 4.13 3.57 1z0qA11 VAL 36 HB -0.00 -0.14 0.12 -0.04 2.12 2.06 1z0qA11 VAL 36 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 1z0qA11 VAL 36 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 1z0qA11 GLY 37 H -0.00 0.16 -1.03 -0.55 8.43 7.01 1z0qA11 GLY 37 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 1z0qA11 GLY 37 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 1z0qA11 GLY 38 H -0.00 0.13 0.06 -0.55 8.43 8.08 1z0qA11 GLY 38 HA2 -0.00 0.12 0.58 -0.51 4.01 4.20 1z0qA11 GLY 38 HA3 -0.00 0.09 0.29 -0.51 4.01 3.88 1z0qA11 VAL 39 H -0.00 0.67 0.24 -0.55 8.24 8.59 1z0qA11 VAL 39 HA -0.00 -0.09 0.26 -0.75 4.13 3.54 1z0qA11 VAL 39 HB -0.00 0.40 0.11 -0.04 2.12 2.58 1z0qA11 VAL 39 HG13 -0.00 -0.03 0.04 -0.04 0.97 0.94 1z0qA11 VAL 39 HG23 -0.00 -0.02 -0.27 -0.04 0.95 0.62 1z0qA11 VAL 40 H -0.00 0.12 -0.97 -0.55 8.24 6.83 1z0qA11 VAL 40 HA -0.00 -0.02 0.49 -0.75 4.13 3.84 1z0qA11 VAL 40 HB -0.00 0.06 -0.13 -0.04 2.12 2.01 1z0qA11 VAL 40 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 1z0qA11 VAL 40 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1z0qA11 ILE 41 H -0.01 0.08 0.04 -0.55 8.25 7.81 1z0qA11 ILE 41 HA -0.01 0.01 0.28 -0.75 4.18 3.71 1z0qA11 ILE 41 HB -0.01 -0.03 -0.00 -0.04 1.89 1.82 1z0qA11 ILE 41 HG13 -0.01 0.06 0.09 -0.04 1.21 1.31 1z0qA11 ILE 41 HG23 -0.00 0.14 -0.14 -0.04 0.93 0.88 1z0qA11 ILE 41 HD13 -0.01 0.03 0.00 -0.04 0.88 0.87 1z0qA11 ILE 41 HG12 -0.01 0.01 0.05 -0.04 1.49 1.49 1z0qA11 ALA 42 H -0.01 0.19 0.08 -0.55 8.40 8.11 1z0qA11 ALA 42 HA -0.00 0.28 0.50 -0.75 4.34 4.35 1z0qA11 ALA 42 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.33