============================================================================= 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 -12.312 10.597 1.619 -99.200 -91.000 HIS 6 0.900 -23.469 7.454 -0.169 -99.200 -91.000 TYR 10 0.840 -12.300 3.428 -0.379 -99.200 -91.000 HIS 13 0.900 -10.617 11.621 -3.027 -99.200 -91.000 HIS 14 0.900 -7.286 2.704 -2.052 -99.200 -91.000 PHE 19 1.000 -4.128 8.245 -10.538 -99.200 -91.000 PHE 20 1.000 -0.166 13.003 -4.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA4 ASP 1 HA 0.05 -0.03 0.15 -0.75 4.63 4.04 1z0qA4 ASP 1 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1z0qA4 ASP 1 HB2 0.02 0.01 -0.04 -0.04 2.71 2.66 1z0qA4 ALA 2 H 0.02 0.32 -0.02 -0.55 8.40 8.18 1z0qA4 ALA 2 HA 0.03 0.12 0.93 -0.75 4.34 4.67 1z0qA4 ALA 2 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1z0qA4 GLU 3 H 0.08 0.12 -0.15 -0.55 8.60 8.10 1z0qA4 GLU 3 HA -0.04 0.29 1.00 -0.75 4.29 4.78 1z0qA4 GLU 3 HB3 -0.08 0.14 -0.00 -0.04 1.99 2.00 1z0qA4 GLU 3 HG3 0.21 0.12 0.00 -0.04 2.34 2.63 1z0qA4 GLU 3 HB2 -0.19 -0.02 0.10 -0.04 2.09 1.94 1z0qA4 GLU 3 HG2 0.20 -0.13 0.06 -0.04 2.34 2.43 1z0qA4 PHE 4 H 0.32 0.28 0.10 -0.55 8.34 8.49 1z0qA4 PHE 4 HA 0.04 -0.08 0.28 -0.75 4.62 4.11 1z0qA4 PHE 4 HB3 0.03 0.12 -0.11 -0.04 3.06 3.06 1z0qA4 PHE 4 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.24 1z0qA4 PHE 4 HE2 0.24 0.00 -0.03 -0.04 7.38 7.55 1z0qA4 PHE 4 HZ 0.30 -0.00 0.01 -0.04 7.32 7.59 1z0qA4 PHE 4 HB2 0.03 0.02 0.06 -0.04 3.15 3.22 1z0qA4 ARG 5 H 0.16 -0.02 -0.27 -0.55 8.46 7.78 1z0qA4 ARG 5 HA 0.10 0.09 0.25 -0.75 4.34 4.01 1z0qA4 ARG 5 HB3 0.07 -0.03 0.09 -0.04 1.80 1.88 1z0qA4 ARG 5 HG3 0.04 0.08 -0.47 -0.04 1.67 1.28 1z0qA4 ARG 5 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.09 1z0qA4 ARG 5 HB2 0.05 0.08 0.06 -0.04 1.90 2.04 1z0qA4 ARG 5 HG2 0.06 -0.18 -0.24 -0.04 1.67 1.27 1z0qA4 ARG 5 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1z0qA4 HIS 6 H 0.14 0.09 -0.68 -0.55 8.41 7.42 1z0qA4 HIS 6 HA 0.01 0.21 0.79 -0.75 4.63 4.89 1z0qA4 HIS 6 HB3 -0.01 -0.28 0.17 -0.04 3.20 3.04 1z0qA4 HIS 6 HD2 0.00 0.08 0.07 -0.04 6.97 7.08 1z0qA4 HIS 6 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 1z0qA4 HIS 6 HB2 -0.00 0.01 0.02 -0.04 3.26 3.26 1z0qA4 ASP 7 H 0.06 -0.03 0.20 -0.55 8.40 8.07 1z0qA4 ASP 7 HA 0.04 0.16 0.37 -0.75 4.63 4.44 1z0qA4 ASP 7 HB3 0.02 -0.09 -0.03 -0.04 2.70 2.56 1z0qA4 ASP 7 HB2 -0.13 -0.04 -0.35 -0.04 2.71 2.15 1z0qA4 SER 8 H -0.00 0.20 0.18 -0.55 8.46 8.29 1z0qA4 SER 8 HA -0.06 0.05 0.45 -0.75 4.49 4.17 1z0qA4 SER 8 HB3 -0.07 0.09 -0.03 -0.04 3.93 3.87 1z0qA4 SER 8 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 1z0qA4 GLY 9 H -0.19 0.26 -0.46 -0.55 8.43 7.50 1z0qA4 GLY 9 HA2 -0.61 0.12 0.18 -0.51 4.01 3.18 1z0qA4 GLY 9 HA3 -0.71 -0.14 -0.24 -0.51 4.01 2.42 1z0qA4 TYR 10 H -0.24 0.40 -0.85 -0.55 8.29 7.05 1z0qA4 TYR 10 HA -0.32 0.17 0.83 -0.75 4.56 4.49 1z0qA4 TYR 10 HB3 -0.16 0.16 0.15 -0.04 2.98 3.09 1z0qA4 TYR 10 HD2 -0.11 0.09 0.06 -0.04 7.15 7.15 1z0qA4 TYR 10 HE2 -0.30 0.01 -0.01 -0.04 6.85 6.52 1z0qA4 TYR 10 HB2 0.07 0.01 0.03 -0.04 3.06 3.14 1z0qA4 GLU 11 H -0.21 0.37 0.18 -0.55 8.60 8.38 1z0qA4 GLU 11 HA -1.14 0.07 0.38 -0.75 4.29 2.85 1z0qA4 GLU 11 HB3 -0.15 -0.12 0.23 -0.04 1.99 1.91 1z0qA4 GLU 11 HG3 -0.18 0.02 0.01 -0.04 2.34 2.15 1z0qA4 GLU 11 HB2 -0.13 0.06 0.14 -0.04 2.09 2.12 1z0qA4 GLU 11 HG2 -0.12 0.02 -0.16 -0.04 2.34 2.04 1z0qA4 VAL 12 H -0.17 0.21 0.07 -0.55 8.24 7.80 1z0qA4 VAL 12 HA -0.06 0.04 0.31 -0.75 4.13 3.67 1z0qA4 VAL 12 HB -0.09 -0.04 0.12 -0.04 2.12 2.07 1z0qA4 VAL 12 HG13 -0.14 -0.02 -0.22 -0.04 0.97 0.55 1z0qA4 VAL 12 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1z0qA4 HIS 13 H -0.13 0.09 -1.11 -0.55 8.41 6.71 1z0qA4 HIS 13 HA -0.05 0.03 0.51 -0.75 4.63 4.36 1z0qA4 HIS 13 HB3 0.01 -0.10 0.08 -0.04 3.20 3.15 1z0qA4 HIS 13 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.82 1z0qA4 HIS 13 HE1 0.26 -0.06 0.02 -0.04 7.75 7.93 1z0qA4 HIS 13 HB2 -0.22 0.05 0.09 -0.04 3.26 3.14 1z0qA4 HIS 14 H -0.10 1.20 0.35 -0.55 8.41 9.31 1z0qA4 HIS 14 HA -0.08 -0.06 0.39 -0.75 4.63 4.12 1z0qA4 HIS 14 HB3 -0.22 0.02 0.03 -0.04 3.20 2.98 1z0qA4 HIS 14 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 1z0qA4 HIS 14 HE1 0.08 0.02 -0.01 -0.04 7.75 7.80 1z0qA4 HIS 14 HB2 -0.49 0.04 0.12 -0.04 3.26 2.89 1z0qA4 GLN 15 H -0.05 0.43 -0.60 -0.55 8.47 7.70 1z0qA4 GLN 15 HA -0.12 0.08 0.68 -0.75 4.36 4.25 1z0qA4 GLN 15 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 1z0qA4 GLN 15 HG3 0.05 -0.01 0.10 -0.04 2.39 2.49 1z0qA4 GLN 15 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1z0qA4 GLN 15 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1z0qA4 GLN 15 HB2 -0.03 0.01 0.00 -0.04 2.15 2.10 1z0qA4 GLN 15 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 1z0qA4 LYS 16 H -0.10 0.84 -0.19 -0.55 8.42 8.41 1z0qA4 LYS 16 HA 0.06 0.15 0.92 -0.75 4.32 4.69 1z0qA4 LYS 16 HB3 0.03 -0.07 0.08 -0.04 1.79 1.79 1z0qA4 LYS 16 HG3 0.25 -0.04 0.07 -0.04 1.46 1.70 1z0qA4 LYS 16 HD3 0.31 0.09 -0.08 -0.04 1.68 1.95 1z0qA4 LYS 16 HE3 0.11 -0.01 -0.08 -0.04 2.99 2.97 1z0qA4 LYS 16 HB2 0.10 0.17 0.33 -0.04 1.87 2.43 1z0qA4 LYS 16 HG2 0.17 -0.05 0.00 -0.04 1.46 1.54 1z0qA4 LYS 16 HD2 0.19 -0.05 0.01 -0.04 1.69 1.79 1z0qA4 LYS 16 HE2 0.09 0.03 -0.03 -0.04 2.99 3.05 1z0qA4 LEU 17 H -0.18 0.85 0.23 -0.55 8.37 8.73 1z0qA4 LEU 17 HA -0.02 0.15 0.56 -0.75 4.35 4.28 1z0qA4 LEU 17 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 1z0qA4 LEU 17 HG 0.01 0.04 0.01 -0.04 1.64 1.65 1z0qA4 LEU 17 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.68 1z0qA4 LEU 17 HD23 -0.40 -0.02 0.00 -0.04 0.89 0.44 1z0qA4 LEU 17 HB2 -0.09 0.09 0.05 -0.04 1.64 1.65 1z0qA4 VAL 18 H -0.55 0.24 -0.54 -0.55 8.24 6.84 1z0qA4 VAL 18 HA -0.23 0.01 0.42 -0.75 4.13 3.58 1z0qA4 VAL 18 HB -0.15 0.01 -0.02 -0.04 2.12 1.92 1z0qA4 VAL 18 HG13 -0.22 -0.03 0.11 -0.04 0.97 0.78 1z0qA4 VAL 18 HG23 -0.73 0.01 -0.21 -0.04 0.95 -0.03 1z0qA4 PHE 19 H -1.54 0.29 -0.25 -0.55 8.34 6.29 1z0qA4 PHE 19 HA 0.01 0.09 0.24 -0.75 4.62 4.21 1z0qA4 PHE 19 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 1z0qA4 PHE 19 HD2 -0.01 -0.05 -0.01 -0.04 7.28 7.16 1z0qA4 PHE 19 HE2 0.00 -0.05 0.14 -0.04 7.38 7.43 1z0qA4 PHE 19 HZ 0.01 0.00 0.30 -0.04 7.32 7.59 1z0qA4 PHE 19 HB2 -0.04 0.02 -0.03 -0.04 3.15 3.07 1z0qA4 PHE 20 H -0.02 0.35 -1.31 -0.55 8.34 6.81 1z0qA4 PHE 20 HA 0.02 0.17 0.90 -0.75 4.62 4.96 1z0qA4 PHE 20 HB3 -0.08 0.04 0.17 -0.04 3.06 3.15 1z0qA4 PHE 20 HD2 -0.01 -0.02 0.06 -0.04 7.28 7.27 1z0qA4 PHE 20 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1z0qA4 PHE 20 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 1z0qA4 PHE 20 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.04 1z0qA4 ALA 21 H 0.03 0.86 0.37 -0.55 8.40 9.11 1z0qA4 ALA 21 HA 0.03 0.10 0.84 -0.75 4.34 4.55 1z0qA4 ALA 21 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 1z0qA4 GLU 22 H -0.02 0.77 0.37 -0.55 8.60 9.17 1z0qA4 GLU 22 HA -0.01 0.06 0.46 -0.75 4.29 4.05 1z0qA4 GLU 22 HB3 0.01 0.00 -0.07 -0.04 1.99 1.89 1z0qA4 GLU 22 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.26 1z0qA4 GLU 22 HB2 -0.06 -0.02 0.18 -0.04 2.09 2.14 1z0qA4 GLU 22 HG2 -0.08 -0.05 0.02 -0.04 2.34 2.20 1z0qA4 ASP 23 H 0.07 -0.06 -1.00 -0.55 8.40 6.86 1z0qA4 ASP 23 HA 0.04 0.43 0.70 -0.75 4.63 5.04 1z0qA4 ASP 23 HB3 0.07 -0.02 -0.18 -0.04 2.70 2.52 1z0qA4 ASP 23 HB2 0.09 0.08 -0.35 -0.04 2.71 2.49 1z0qA4 VAL 24 H 0.10 0.31 -0.21 -0.55 8.24 7.88 1z0qA4 VAL 24 HA 0.06 0.02 0.34 -0.75 4.13 3.79 1z0qA4 VAL 24 HB 0.14 0.12 0.20 -0.04 2.12 2.54 1z0qA4 VAL 24 HG13 0.05 -0.02 0.22 -0.04 0.97 1.18 1z0qA4 VAL 24 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 1z0qA4 GLY 25 H 0.03 0.38 -0.08 -0.55 8.43 8.21 1z0qA4 GLY 25 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1z0qA4 GLY 25 HA3 0.02 0.04 0.22 -0.51 4.01 3.78 1z0qA4 SER 26 H 0.03 -0.01 -1.37 -0.55 8.46 6.56 1z0qA4 SER 26 HA 0.01 0.12 0.71 -0.75 4.49 4.58 1z0qA4 SER 26 HB3 0.02 0.05 0.23 -0.04 3.93 4.20 1z0qA4 SER 26 HB2 0.02 -0.03 -0.18 -0.04 3.95 3.72 1z0qA4 ASN 27 H 0.02 -0.01 -0.40 -0.55 8.53 7.59 1z0qA4 ASN 27 HA 0.02 0.18 0.69 -0.75 4.76 4.91 1z0qA4 ASN 27 HB3 0.02 -0.17 0.13 -0.04 2.79 2.73 1z0qA4 ASN 27 HD21 0.03 -0.09 0.06 -0.04 7.03 6.99 1z0qA4 ASN 27 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1z0qA4 ASN 27 HB2 0.02 -0.02 0.17 -0.04 2.88 3.02 1z0qA4 LYS 28 H 0.01 -0.12 0.06 -0.55 8.42 7.82 1z0qA4 LYS 28 HA 0.01 0.30 0.78 -0.75 4.32 4.66 1z0qA4 LYS 28 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 1z0qA4 LYS 28 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.30 1z0qA4 LYS 28 HD3 0.01 0.12 0.07 -0.04 1.68 1.83 1z0qA4 LYS 28 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1z0qA4 LYS 28 HB2 0.01 -0.13 0.11 -0.04 1.87 1.82 1z0qA4 LYS 28 HG2 0.01 0.20 -0.70 -0.04 1.46 0.93 1z0qA4 LYS 28 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1z0qA4 LYS 28 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1z0qA4 GLY 29 H 0.01 0.10 0.19 -0.55 8.43 8.19 1z0qA4 GLY 29 HA2 0.01 0.22 0.64 -0.51 4.01 4.37 1z0qA4 GLY 29 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1z0qA4 ALA 30 H 0.01 0.09 0.12 -0.55 8.40 8.07 1z0qA4 ALA 30 HA 0.01 0.02 0.34 -0.75 4.34 3.96 1z0qA4 ALA 30 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1z0qA4 ILE 31 H 0.01 -0.16 -1.38 -0.55 8.25 6.17 1z0qA4 ILE 31 HA 0.01 0.19 0.21 -0.75 4.18 3.83 1z0qA4 ILE 31 HB 0.01 0.24 -0.17 -0.04 1.89 1.93 1z0qA4 ILE 31 HG13 0.01 -0.39 -0.86 -0.04 1.21 -0.07 1z0qA4 ILE 31 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1z0qA4 ILE 31 HD13 0.01 0.12 -0.13 -0.04 0.88 0.84 1z0qA4 ILE 31 HG12 0.01 0.00 -0.42 -0.04 1.49 1.04 1z0qA4 ILE 32 H 0.01 0.32 -0.38 -0.55 8.25 7.64 1z0qA4 ILE 32 HA 0.01 0.08 0.43 -0.75 4.18 3.94 1z0qA4 ILE 32 HB 0.01 -0.02 0.14 -0.04 1.89 1.97 1z0qA4 ILE 32 HG13 0.01 0.00 -0.10 -0.04 1.21 1.08 1z0qA4 ILE 32 HG23 0.01 -0.06 -0.28 -0.04 0.93 0.55 1z0qA4 ILE 32 HD13 0.01 0.09 0.07 -0.04 0.88 1.01 1z0qA4 ILE 32 HG12 0.01 -0.00 -0.05 -0.04 1.49 1.40 1z0qA4 GLY 33 H 0.01 0.12 0.04 -0.55 8.43 8.05 1z0qA4 GLY 33 HA2 0.01 0.03 0.39 -0.51 4.01 3.92 1z0qA4 GLY 33 HA3 0.01 0.16 0.38 -0.51 4.01 4.05 1z0qA4 LEU 34 H 0.01 0.30 0.33 -0.55 8.37 8.46 1z0qA4 LEU 34 HA 0.01 0.03 0.41 -0.75 4.35 4.04 1z0qA4 LEU 34 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1z0qA4 LEU 34 HG 0.01 0.02 0.07 -0.04 1.64 1.69 1z0qA4 LEU 34 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1z0qA4 LEU 34 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1z0qA4 LEU 34 HB2 0.01 0.13 0.22 -0.04 1.64 1.96 1z0qA4 MET 35 H 0.01 1.08 -0.61 -0.55 8.47 8.40 1z0qA4 MET 35 HA 0.01 -0.12 0.66 -0.75 4.52 4.31 1z0qA4 MET 35 HB3 0.01 -0.05 -0.17 -0.04 2.03 1.77 1z0qA4 MET 35 HG3 0.01 -0.16 -0.11 -0.04 2.56 2.26 1z0qA4 MET 35 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 1z0qA4 MET 35 HB2 0.01 0.32 0.10 -0.04 2.15 2.54 1z0qA4 MET 35 HG2 0.01 -0.11 -0.51 -0.04 2.63 1.98 1z0qA4 VAL 36 H 0.01 0.76 -0.52 -0.55 8.24 7.93 1z0qA4 VAL 36 HA 0.00 -0.02 0.28 -0.75 4.13 3.64 1z0qA4 VAL 36 HB 0.00 0.14 0.05 -0.04 2.12 2.27 1z0qA4 VAL 36 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1z0qA4 VAL 36 HG23 0.00 -0.09 0.08 -0.04 0.95 0.91 1z0qA4 GLY 37 H 0.00 -0.04 -0.92 -0.55 8.43 6.93 1z0qA4 GLY 37 HA2 0.00 0.09 0.32 -0.51 4.01 3.92 1z0qA4 GLY 37 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1z0qA4 GLY 38 H 0.00 -0.05 -0.02 -0.55 8.43 7.82 1z0qA4 GLY 38 HA2 0.00 0.20 0.91 -0.51 4.01 4.62 1z0qA4 GLY 38 HA3 0.01 0.17 0.52 -0.51 4.01 4.19 1z0qA4 VAL 39 H 0.01 0.17 0.14 -0.55 8.24 8.01 1z0qA4 VAL 39 HA 0.01 0.07 0.42 -0.75 4.13 3.87 1z0qA4 VAL 39 HB 0.01 -0.00 0.05 -0.04 2.12 2.13 1z0qA4 VAL 39 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 1z0qA4 VAL 39 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 1z0qA4 VAL 40 H 0.00 -0.23 -0.53 -0.55 8.24 6.93 1z0qA4 VAL 40 HA 0.00 0.09 0.29 -0.75 4.13 3.76 1z0qA4 VAL 40 HB 0.00 0.09 -0.42 -0.04 2.12 1.76 1z0qA4 VAL 40 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 1z0qA4 VAL 40 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91 1z0qA4 ILE 41 H 0.00 0.05 0.10 -0.55 8.25 7.85 1z0qA4 ILE 41 HA 0.00 0.04 0.36 -0.75 4.18 3.83 1z0qA4 ILE 41 HB 0.00 0.02 0.01 -0.04 1.89 1.88 1z0qA4 ILE 41 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 1z0qA4 ILE 41 HG23 0.00 -0.04 0.03 -0.04 0.93 0.89 1z0qA4 ILE 41 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 1z0qA4 ILE 41 HG12 0.00 0.01 0.00 -0.04 1.49 1.47 1z0qA4 ALA 42 H 0.00 0.04 0.06 -0.55 8.40 7.96 1z0qA4 ALA 42 HA 0.00 0.09 0.23 -0.75 4.34 3.90 1z0qA4 ALA 42 HB3 0.00 0.10 -0.06 -0.04 1.41 1.41