============================================================================= 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 -19.023 6.011 -10.279 -99.200 -91.000 HIS 6 0.900 -22.055 -0.219 -2.279 -99.200 -91.000 TYR 10 0.840 -12.469 2.907 -1.098 -99.200 -91.000 HIS 13 0.900 -13.806 11.096 -4.018 -99.200 -91.000 HIS 14 0.900 -7.127 5.000 -0.739 -99.200 -91.000 PHE 19 1.000 -3.691 7.896 -10.073 -99.200 -91.000 PHE 20 1.000 1.002 11.465 -9.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA3 ASP 1 HA -0.07 -0.06 0.17 -0.75 4.63 3.91 1z0qA3 ASP 1 HB3 -0.16 -0.07 0.07 -0.04 2.70 2.50 1z0qA3 ASP 1 HB2 -0.22 0.01 -0.04 -0.04 2.71 2.41 1z0qA3 ALA 2 H -0.10 0.07 0.03 -0.55 8.40 7.85 1z0qA3 ALA 2 HA -0.05 0.25 0.88 -0.75 4.34 4.66 1z0qA3 ALA 2 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1z0qA3 GLU 3 H 0.02 0.22 0.10 -0.55 8.60 8.39 1z0qA3 GLU 3 HA 0.05 0.08 0.42 -0.75 4.29 4.09 1z0qA3 GLU 3 HB3 -0.05 0.07 -0.40 -0.04 1.99 1.57 1z0qA3 GLU 3 HG3 0.28 -0.13 -0.34 -0.04 2.34 2.11 1z0qA3 GLU 3 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1z0qA3 GLU 3 HG2 0.06 0.05 0.20 -0.04 2.34 2.61 1z0qA3 PHE 4 H 0.10 0.66 -0.59 -0.55 8.34 7.96 1z0qA3 PHE 4 HA 0.04 -0.03 0.39 -0.75 4.62 4.26 1z0qA3 PHE 4 HB3 -0.02 -0.00 -0.15 -0.04 3.06 2.84 1z0qA3 PHE 4 HD2 -0.02 -0.04 -0.07 -0.04 7.28 7.10 1z0qA3 PHE 4 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 1z0qA3 PHE 4 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1z0qA3 PHE 4 HB2 -0.01 0.10 -0.06 -0.04 3.15 3.15 1z0qA3 ARG 5 H 0.15 0.04 -0.48 -0.55 8.46 7.63 1z0qA3 ARG 5 HA 0.11 0.09 0.21 -0.75 4.34 4.00 1z0qA3 ARG 5 HB3 0.08 0.08 -0.10 -0.04 1.80 1.81 1z0qA3 ARG 5 HG3 0.05 0.02 0.02 -0.04 1.67 1.71 1z0qA3 ARG 5 HD3 0.06 0.04 0.05 -0.04 3.22 3.33 1z0qA3 ARG 5 HB2 0.08 -0.15 0.00 -0.04 1.90 1.79 1z0qA3 ARG 5 HG2 0.07 0.01 0.02 -0.04 1.67 1.74 1z0qA3 ARG 5 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 1z0qA3 HIS 6 H 0.22 0.35 -0.79 -0.55 8.41 7.65 1z0qA3 HIS 6 HA 0.04 0.09 0.40 -0.75 4.63 4.42 1z0qA3 HIS 6 HB3 0.07 -0.11 0.27 -0.04 3.20 3.38 1z0qA3 HIS 6 HD2 0.04 -0.07 0.07 -0.04 6.97 6.97 1z0qA3 HIS 6 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1z0qA3 HIS 6 HB2 0.05 0.02 0.15 -0.04 3.26 3.44 1z0qA3 ASP 7 H 0.09 -0.04 0.19 -0.55 8.40 8.10 1z0qA3 ASP 7 HA -0.09 0.33 0.99 -0.75 4.63 5.11 1z0qA3 ASP 7 HB3 0.08 -0.04 0.01 -0.04 2.70 2.71 1z0qA3 ASP 7 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.74 1z0qA3 SER 8 H 0.07 0.02 0.20 -0.55 8.46 8.20 1z0qA3 SER 8 HA -0.15 -0.02 0.41 -0.75 4.49 3.99 1z0qA3 SER 8 HB3 -0.48 0.03 0.07 -0.04 3.93 3.50 1z0qA3 SER 8 HB2 -0.02 -0.00 0.20 -0.04 3.95 4.10 1z0qA3 GLY 9 H 0.04 1.02 -0.21 -0.55 8.43 8.73 1z0qA3 GLY 9 HA2 -0.09 -0.01 0.14 -0.51 4.01 3.55 1z0qA3 GLY 9 HA3 0.06 0.10 0.05 -0.51 4.01 3.70 1z0qA3 TYR 10 H 0.15 0.59 -0.81 -0.55 8.29 7.66 1z0qA3 TYR 10 HA 0.10 0.13 0.83 -0.75 4.56 4.87 1z0qA3 TYR 10 HB3 -0.03 0.20 0.18 -0.04 2.98 3.29 1z0qA3 TYR 10 HD2 -0.04 0.06 0.05 -0.04 7.15 7.18 1z0qA3 TYR 10 HE2 0.07 -0.01 -0.00 -0.04 6.85 6.87 1z0qA3 TYR 10 HB2 -0.01 -0.00 0.07 -0.04 3.06 3.08 1z0qA3 GLU 11 H -0.15 0.37 0.16 -0.55 8.60 8.43 1z0qA3 GLU 11 HA -1.13 0.01 0.38 -0.75 4.29 2.80 1z0qA3 GLU 11 HB3 -0.23 -0.07 0.15 -0.04 1.99 1.81 1z0qA3 GLU 11 HG3 -0.09 0.02 0.02 -0.04 2.34 2.24 1z0qA3 GLU 11 HB2 -0.12 0.01 0.09 -0.04 2.09 2.04 1z0qA3 GLU 11 HG2 -0.26 -0.02 -0.01 -0.04 2.34 2.00 1z0qA3 VAL 12 H -0.30 0.28 0.02 -0.55 8.24 7.69 1z0qA3 VAL 12 HA -0.24 0.00 0.29 -0.75 4.13 3.42 1z0qA3 VAL 12 HB -0.43 -0.09 0.05 -0.04 2.12 1.60 1z0qA3 VAL 12 HG13 -0.42 -0.04 -0.31 -0.04 0.97 0.15 1z0qA3 VAL 12 HG23 -0.21 0.01 -0.01 -0.04 0.95 0.69 1z0qA3 HIS 13 H -0.13 0.15 -1.22 -0.55 8.41 6.67 1z0qA3 HIS 13 HA -0.07 0.08 0.63 -0.75 4.63 4.51 1z0qA3 HIS 13 HB3 -0.02 -0.13 0.16 -0.04 3.20 3.17 1z0qA3 HIS 13 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.93 1z0qA3 HIS 13 HE1 0.02 -0.06 0.01 -0.04 7.75 7.67 1z0qA3 HIS 13 HB2 -0.05 0.14 0.26 -0.04 3.26 3.58 1z0qA3 HIS 14 H -0.01 0.74 0.27 -0.55 8.41 8.87 1z0qA3 HIS 14 HA -0.01 -0.00 0.41 -0.75 4.63 4.27 1z0qA3 HIS 14 HB3 -0.26 0.00 0.12 -0.04 3.20 3.03 1z0qA3 HIS 14 HD2 0.26 0.00 -0.01 -0.04 6.97 7.18 1z0qA3 HIS 14 HE1 0.05 0.01 -0.00 -0.04 7.75 7.76 1z0qA3 HIS 14 HB2 -0.32 0.04 0.09 -0.04 3.26 3.02 1z0qA3 GLN 15 H -0.11 0.50 -0.29 -0.55 8.47 8.02 1z0qA3 GLN 15 HA -0.06 -0.26 0.38 -0.75 4.36 3.67 1z0qA3 GLN 15 HB3 -0.37 0.19 -0.10 -0.04 2.02 1.70 1z0qA3 GLN 15 HG3 -0.31 -0.38 0.14 -0.04 2.39 1.80 1z0qA3 GLN 15 HE21 -0.22 0.06 -0.04 -0.04 6.97 6.73 1z0qA3 GLN 15 HE22 -0.12 -0.00 -0.03 -0.04 7.69 7.50 1z0qA3 GLN 15 HB2 -0.24 0.09 0.04 -0.04 2.15 2.00 1z0qA3 GLN 15 HG2 -0.83 0.09 -0.00 -0.04 2.40 1.61 1z0qA3 LYS 16 H 0.04 1.62 -0.60 -0.55 8.42 8.92 1z0qA3 LYS 16 HA 0.06 -0.00 0.36 -0.75 4.32 3.98 1z0qA3 LYS 16 HB3 0.07 0.09 -0.00 -0.04 1.79 1.90 1z0qA3 LYS 16 HG3 0.05 -0.04 -0.07 -0.04 1.46 1.36 1z0qA3 LYS 16 HD3 0.04 0.01 -0.02 -0.04 1.68 1.68 1z0qA3 LYS 16 HE3 0.10 -0.08 -0.03 -0.04 2.99 2.94 1z0qA3 LYS 16 HB2 0.07 -0.06 0.11 -0.04 1.87 1.94 1z0qA3 LYS 16 HG2 0.11 0.02 -0.62 -0.04 1.46 0.93 1z0qA3 LYS 16 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1z0qA3 LYS 16 HE2 0.15 -0.16 0.15 -0.04 2.99 3.09 1z0qA3 LEU 17 H 0.20 -0.17 -0.44 -0.55 8.37 7.42 1z0qA3 LEU 17 HA 0.55 0.17 0.65 -0.75 4.35 4.97 1z0qA3 LEU 17 HB3 0.07 -0.13 0.05 -0.04 1.64 1.59 1z0qA3 LEU 17 HG 0.19 0.33 0.24 -0.04 1.64 2.36 1z0qA3 LEU 17 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1z0qA3 LEU 17 HD23 -0.28 -0.05 0.08 -0.04 0.89 0.60 1z0qA3 LEU 17 HB2 0.11 0.02 -0.13 -0.04 1.64 1.59 1z0qA3 VAL 18 H 0.20 0.16 0.08 -0.55 8.24 8.13 1z0qA3 VAL 18 HA 0.09 0.06 0.36 -0.75 4.13 3.89 1z0qA3 VAL 18 HB -0.02 -0.10 0.08 -0.04 2.12 2.04 1z0qA3 VAL 18 HG13 -0.17 0.02 -0.11 -0.04 0.97 0.67 1z0qA3 VAL 18 HG23 -0.09 -0.04 -0.23 -0.04 0.95 0.54 1z0qA3 PHE 19 H 0.43 0.19 -0.03 -0.55 8.34 8.39 1z0qA3 PHE 19 HA -0.02 0.05 0.26 -0.75 4.62 4.15 1z0qA3 PHE 19 HB3 -0.04 -0.03 0.10 -0.04 3.06 3.05 1z0qA3 PHE 19 HD2 -0.01 -0.23 -0.22 -0.04 7.28 6.78 1z0qA3 PHE 19 HE2 0.04 0.05 -0.14 -0.04 7.38 7.29 1z0qA3 PHE 19 HZ 0.05 0.01 -0.05 -0.04 7.32 7.28 1z0qA3 PHE 19 HB2 -0.05 0.04 0.06 -0.04 3.15 3.16 1z0qA3 PHE 20 H 0.22 0.26 -1.16 -0.55 8.34 7.11 1z0qA3 PHE 20 HA -0.48 0.14 0.79 -0.75 4.62 4.32 1z0qA3 PHE 20 HB3 -0.12 -0.04 0.30 -0.04 3.06 3.16 1z0qA3 PHE 20 HD2 -0.15 -0.01 -0.00 -0.04 7.28 7.08 1z0qA3 PHE 20 HE2 -0.07 -0.01 0.01 -0.04 7.38 7.27 1z0qA3 PHE 20 HZ -0.07 -0.00 0.01 -0.04 7.32 7.22 1z0qA3 PHE 20 HB2 -0.62 -0.02 0.08 -0.04 3.15 2.56 1z0qA3 ALA 21 H 0.12 0.82 0.31 -0.55 8.40 9.11 1z0qA3 ALA 21 HA 0.01 0.01 0.50 -0.75 4.34 4.11 1z0qA3 ALA 21 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1z0qA3 GLU 22 H 0.07 1.12 0.03 -0.55 8.60 9.27 1z0qA3 GLU 22 HA 0.02 0.07 0.46 -0.75 4.29 4.09 1z0qA3 GLU 22 HB3 0.03 -0.02 -0.26 -0.04 1.99 1.70 1z0qA3 GLU 22 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.17 1z0qA3 GLU 22 HB2 0.03 -0.12 0.01 -0.04 2.09 1.98 1z0qA3 GLU 22 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 1z0qA3 ASP 23 H 0.03 0.24 -0.69 -0.55 8.40 7.42 1z0qA3 ASP 23 HA -0.00 0.11 0.59 -0.75 4.63 4.56 1z0qA3 ASP 23 HB3 -0.06 -0.06 -0.07 -0.04 2.70 2.47 1z0qA3 ASP 23 HB2 -0.08 0.21 0.25 -0.04 2.71 3.04 1z0qA3 VAL 24 H 0.05 0.67 0.01 -0.55 8.24 8.43 1z0qA3 VAL 24 HA 0.02 -0.07 0.33 -0.75 4.13 3.65 1z0qA3 VAL 24 HB 0.10 0.09 0.10 -0.04 2.12 2.36 1z0qA3 VAL 24 HG13 0.02 0.01 0.16 -0.04 0.97 1.12 1z0qA3 VAL 24 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 1z0qA3 GLY 25 H 0.02 0.51 -0.05 -0.55 8.43 8.35 1z0qA3 GLY 25 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 1z0qA3 GLY 25 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 1z0qA3 SER 26 H 0.01 -0.01 -1.39 -0.55 8.46 6.52 1z0qA3 SER 26 HA 0.01 0.05 0.28 -0.75 4.49 4.07 1z0qA3 SER 26 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 1z0qA3 SER 26 HB2 0.00 -0.03 0.15 -0.04 3.95 4.04 1z0qA3 ASN 27 H 0.00 0.19 -0.56 -0.55 8.53 7.61 1z0qA3 ASN 27 HA 0.00 0.18 0.40 -0.75 4.76 4.59 1z0qA3 ASN 27 HB3 -0.00 -0.18 0.04 -0.04 2.79 2.61 1z0qA3 ASN 27 HD21 -0.00 -0.22 -0.03 -0.04 7.03 6.73 1z0qA3 ASN 27 HD22 0.00 0.04 -0.11 -0.04 7.74 7.64 1z0qA3 ASN 27 HB2 -0.00 -0.01 -0.38 -0.04 2.88 2.45 1z0qA3 LYS 28 H -0.00 -0.01 0.04 -0.55 8.42 7.89 1z0qA3 LYS 28 HA 0.00 0.24 0.78 -0.75 4.32 4.58 1z0qA3 LYS 28 HB3 -0.00 0.07 0.09 -0.04 1.79 1.92 1z0qA3 LYS 28 HG3 -0.00 -0.13 -0.44 -0.04 1.46 0.85 1z0qA3 LYS 28 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1z0qA3 LYS 28 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1z0qA3 LYS 28 HB2 -0.00 -0.12 0.15 -0.04 1.87 1.86 1z0qA3 LYS 28 HG2 0.00 0.43 -0.07 -0.04 1.46 1.78 1z0qA3 LYS 28 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1z0qA3 LYS 28 HE2 -0.00 -0.11 -0.04 -0.04 2.99 2.80 1z0qA3 GLY 29 H 0.00 0.37 0.17 -0.55 8.43 8.42 1z0qA3 GLY 29 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1z0qA3 GLY 29 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 1z0qA3 ALA 30 H -0.00 -0.11 -0.52 -0.55 8.40 7.22 1z0qA3 ALA 30 HA -0.01 0.13 0.28 -0.75 4.34 3.99 1z0qA3 ALA 30 HB3 -0.04 -0.02 -0.07 -0.04 1.41 1.25 1z0qA3 ILE 31 H -0.01 0.69 -0.16 -0.55 8.25 8.22 1z0qA3 ILE 31 HA -0.01 0.10 0.34 -0.75 4.18 3.86 1z0qA3 ILE 31 HB -0.00 0.03 0.28 -0.04 1.89 2.15 1z0qA3 ILE 31 HG13 -0.01 0.10 0.09 -0.04 1.21 1.35 1z0qA3 ILE 31 HG23 -0.00 -0.06 -0.16 -0.04 0.93 0.67 1z0qA3 ILE 31 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1z0qA3 ILE 31 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 1z0qA3 ILE 32 H -0.00 0.01 -0.23 -0.55 8.25 7.47 1z0qA3 ILE 32 HA -0.00 0.03 0.31 -0.75 4.18 3.76 1z0qA3 ILE 32 HB -0.01 0.41 -0.42 -0.04 1.89 1.82 1z0qA3 ILE 32 HG13 -0.00 -0.07 -0.00 -0.04 1.21 1.10 1z0qA3 ILE 32 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 1z0qA3 ILE 32 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.86 1z0qA3 ILE 32 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.41 1z0qA3 GLY 33 H -0.01 0.68 -0.52 -0.55 8.43 8.04 1z0qA3 GLY 33 HA2 -0.00 0.10 0.31 -0.51 4.01 3.90 1z0qA3 GLY 33 HA3 -0.00 0.11 0.22 -0.51 4.01 3.83 1z0qA3 LEU 34 H -0.00 -0.07 -0.89 -0.55 8.37 6.87 1z0qA3 LEU 34 HA -0.00 0.12 0.33 -0.75 4.35 4.04 1z0qA3 LEU 34 HB3 -0.00 0.07 -0.09 -0.04 1.64 1.58 1z0qA3 LEU 34 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 1z0qA3 LEU 34 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1z0qA3 LEU 34 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1z0qA3 LEU 34 HB2 -0.00 -0.15 -0.03 -0.04 1.64 1.42 1z0qA3 MET 35 H -0.00 0.77 -0.01 -0.55 8.47 8.68 1z0qA3 MET 35 HA 0.00 0.02 0.71 -0.75 4.52 4.49 1z0qA3 MET 35 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1z0qA3 MET 35 HG3 0.00 -0.13 0.13 -0.04 2.56 2.53 1z0qA3 MET 35 HE3 0.00 0.01 0.03 -0.04 2.10 2.11 1z0qA3 MET 35 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 1z0qA3 MET 35 HG2 0.00 0.02 0.07 -0.04 2.63 2.68 1z0qA3 VAL 36 H -0.00 0.18 -0.44 -0.55 8.24 7.44 1z0qA3 VAL 36 HA -0.00 0.15 0.37 -0.75 4.13 3.89 1z0qA3 VAL 36 HB -0.00 0.14 0.15 -0.04 2.12 2.37 1z0qA3 VAL 36 HG13 -0.00 -0.05 -0.07 -0.04 0.97 0.80 1z0qA3 VAL 36 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.81 1z0qA3 GLY 37 H -0.00 0.06 -0.85 -0.55 8.43 7.10 1z0qA3 GLY 37 HA2 -0.00 0.03 0.65 -0.51 4.01 4.18 1z0qA3 GLY 37 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.70 1z0qA3 GLY 38 H 0.00 0.40 -0.30 -0.55 8.43 7.98 1z0qA3 GLY 38 HA2 0.00 0.21 0.86 -0.51 4.01 4.57 1z0qA3 GLY 38 HA3 0.00 -0.02 0.42 -0.51 4.01 3.90 1z0qA3 VAL 39 H 0.00 0.13 0.18 -0.55 8.24 8.00 1z0qA3 VAL 39 HA 0.00 0.05 0.37 -0.75 4.13 3.80 1z0qA3 VAL 39 HB 0.00 0.02 0.11 -0.04 2.12 2.21 1z0qA3 VAL 39 HG13 0.00 -0.00 0.09 -0.04 0.97 1.02 1z0qA3 VAL 39 HG23 0.00 -0.00 0.09 -0.04 0.95 1.00 1z0qA3 VAL 40 H 0.00 0.07 -0.82 -0.55 8.24 6.94 1z0qA3 VAL 40 HA 0.00 0.00 0.49 -0.75 4.13 3.87 1z0qA3 VAL 40 HB 0.00 -0.05 -0.09 -0.04 2.12 1.94 1z0qA3 VAL 40 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 1z0qA3 VAL 40 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.82 1z0qA3 ILE 41 H 0.00 0.05 -0.01 -0.55 8.25 7.74 1z0qA3 ILE 41 HA -0.00 0.23 0.44 -0.75 4.18 4.10 1z0qA3 ILE 41 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1z0qA3 ILE 41 HG13 0.00 0.04 -0.11 -0.04 1.21 1.09 1z0qA3 ILE 41 HG23 -0.00 0.05 0.14 -0.04 0.93 1.08 1z0qA3 ILE 41 HD13 0.00 0.00 0.00 -0.04 0.88 0.84 1z0qA3 ILE 41 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 1z0qA3 ALA 42 H -0.00 0.08 0.11 -0.55 8.40 8.04 1z0qA3 ALA 42 HA -0.00 -0.00 0.23 -0.75 4.34 3.81 1z0qA3 ALA 42 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35