============================================================================= 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 -15.844 4.306 3.422 -99.200 -91.000 HIS 6 0.900 -23.589 2.215 -4.537 -99.200 -91.000 TYR 10 0.840 -13.749 3.738 -0.380 -99.200 -91.000 HIS 13 0.900 -13.889 10.940 -6.245 -99.200 -91.000 HIS 14 0.900 -7.803 6.527 -0.213 -99.200 -91.000 PHE 19 1.000 -2.679 5.224 -11.025 -99.200 -91.000 PHE 20 1.000 2.225 12.259 -8.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA10 ASP 1 HA 0.05 -0.05 0.14 -0.75 4.63 4.02 1z0qA10 ASP 1 HB3 0.07 -0.09 0.09 -0.04 2.70 2.73 1z0qA10 ASP 1 HB2 0.05 0.09 0.04 -0.04 2.71 2.85 1z0qA10 ALA 2 H 0.09 0.00 0.02 -0.55 8.40 7.97 1z0qA10 ALA 2 HA 0.06 0.33 0.91 -0.75 4.34 4.89 1z0qA10 ALA 2 HB3 0.10 -0.03 0.12 -0.04 1.41 1.56 1z0qA10 GLU 3 H 0.11 -0.05 0.20 -0.55 8.60 8.32 1z0qA10 GLU 3 HA 0.05 0.33 0.84 -0.75 4.29 4.76 1z0qA10 GLU 3 HB3 0.04 -0.08 0.16 -0.04 1.99 2.07 1z0qA10 GLU 3 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1z0qA10 GLU 3 HB2 0.05 0.01 -0.03 -0.04 2.09 2.07 1z0qA10 GLU 3 HG2 0.01 0.17 0.13 -0.04 2.34 2.62 1z0qA10 PHE 4 H 0.20 0.05 0.13 -0.55 8.34 8.17 1z0qA10 PHE 4 HA -0.12 -0.02 0.44 -0.75 4.62 4.16 1z0qA10 PHE 4 HB3 -0.12 0.09 0.07 -0.04 3.06 3.06 1z0qA10 PHE 4 HD2 -0.19 -0.02 -0.03 -0.04 7.28 6.99 1z0qA10 PHE 4 HE2 -0.21 0.03 -0.02 -0.04 7.38 7.14 1z0qA10 PHE 4 HZ -0.22 0.03 -0.02 -0.04 7.32 7.07 1z0qA10 PHE 4 HB2 -0.10 0.19 -0.61 -0.04 3.15 2.60 1z0qA10 ARG 5 H 0.11 0.39 -1.16 -0.55 8.46 7.24 1z0qA10 ARG 5 HA 0.04 0.12 0.30 -0.75 4.34 4.05 1z0qA10 ARG 5 HB3 -0.03 0.02 -0.09 -0.04 1.80 1.66 1z0qA10 ARG 5 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 1z0qA10 ARG 5 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.17 1z0qA10 ARG 5 HB2 0.03 -0.03 0.04 -0.04 1.90 1.89 1z0qA10 ARG 5 HG2 0.02 0.02 0.08 -0.04 1.67 1.75 1z0qA10 ARG 5 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1z0qA10 HIS 6 H 0.13 -0.22 -0.71 -0.55 8.41 7.06 1z0qA10 HIS 6 HA 0.02 0.27 0.72 -0.75 4.63 4.88 1z0qA10 HIS 6 HB3 0.02 -0.16 0.02 -0.04 3.20 3.03 1z0qA10 HIS 6 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 1z0qA10 HIS 6 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 1z0qA10 HIS 6 HB2 0.02 -0.07 0.05 -0.04 3.26 3.22 1z0qA10 ASP 7 H 0.04 0.02 -0.03 -0.55 8.40 7.89 1z0qA10 ASP 7 HA 0.02 0.00 0.41 -0.75 4.63 4.30 1z0qA10 ASP 7 HB3 0.13 -0.11 0.22 -0.04 2.70 2.89 1z0qA10 ASP 7 HB2 0.10 0.28 -0.38 -0.04 2.71 2.67 1z0qA10 SER 8 H 0.10 -0.04 -0.70 -0.55 8.46 7.27 1z0qA10 SER 8 HA -0.03 0.12 0.79 -0.75 4.49 4.61 1z0qA10 SER 8 HB3 -0.17 0.02 -0.07 -0.04 3.93 3.67 1z0qA10 SER 8 HB2 -0.14 0.14 -0.02 -0.04 3.95 3.89 1z0qA10 GLY 9 H -0.13 0.20 0.10 -0.55 8.43 8.05 1z0qA10 GLY 9 HA2 -0.34 0.10 0.31 -0.51 4.01 3.57 1z0qA10 GLY 9 HA3 -0.04 0.17 0.44 -0.51 4.01 4.07 1z0qA10 TYR 10 H 0.09 -0.02 -1.02 -0.55 8.29 6.79 1z0qA10 TYR 10 HA 0.07 0.27 0.92 -0.75 4.56 5.07 1z0qA10 TYR 10 HB3 -0.17 0.04 -0.14 -0.04 2.98 2.67 1z0qA10 TYR 10 HD2 -0.19 -0.04 -0.07 -0.04 7.15 6.80 1z0qA10 TYR 10 HE2 -0.09 0.05 0.04 -0.04 6.85 6.82 1z0qA10 TYR 10 HB2 -0.08 0.08 -0.01 -0.04 3.06 3.01 1z0qA10 GLU 11 H -0.46 0.37 0.06 -0.55 8.60 8.02 1z0qA10 GLU 11 HA -1.08 0.10 0.44 -0.75 4.29 3.00 1z0qA10 GLU 11 HB3 -0.22 -0.01 0.28 -0.04 1.99 2.00 1z0qA10 GLU 11 HG3 -0.21 0.01 0.05 -0.04 2.34 2.15 1z0qA10 GLU 11 HB2 -0.51 0.05 0.27 -0.04 2.09 1.86 1z0qA10 GLU 11 HG2 -0.23 -0.03 -0.07 -0.04 2.34 1.96 1z0qA10 VAL 12 H -0.15 0.14 0.05 -0.55 8.24 7.73 1z0qA10 VAL 12 HA -0.05 0.13 0.32 -0.75 4.13 3.78 1z0qA10 VAL 12 HB -0.08 0.01 0.12 -0.04 2.12 2.14 1z0qA10 VAL 12 HG13 -0.15 -0.04 -0.14 -0.04 0.97 0.60 1z0qA10 VAL 12 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1z0qA10 HIS 13 H -0.01 -0.17 -1.21 -0.55 8.41 6.48 1z0qA10 HIS 13 HA 0.00 0.16 0.52 -0.75 4.63 4.55 1z0qA10 HIS 13 HB3 0.02 0.03 -0.01 -0.04 3.20 3.20 1z0qA10 HIS 13 HD2 0.00 0.04 -0.05 -0.04 6.97 6.92 1z0qA10 HIS 13 HE1 0.01 -0.00 0.02 -0.04 7.75 7.74 1z0qA10 HIS 13 HB2 -0.01 -0.16 -0.59 -0.04 3.26 2.47 1z0qA10 HIS 14 H 0.10 1.07 0.23 -0.55 8.41 9.27 1z0qA10 HIS 14 HA 0.03 -0.03 0.40 -0.75 4.63 4.28 1z0qA10 HIS 14 HB3 -0.12 0.02 0.13 -0.04 3.20 3.18 1z0qA10 HIS 14 HD2 0.09 0.00 -0.01 -0.04 6.97 7.01 1z0qA10 HIS 14 HE1 0.06 0.00 0.01 -0.04 7.75 7.78 1z0qA10 HIS 14 HB2 -0.14 0.15 0.18 -0.04 3.26 3.42 1z0qA10 GLN 15 H 0.04 0.40 -0.45 -0.55 8.47 7.92 1z0qA10 GLN 15 HA 0.02 -0.13 0.25 -0.75 4.36 3.75 1z0qA10 GLN 15 HB3 0.09 0.20 -0.10 -0.04 2.02 2.18 1z0qA10 GLN 15 HG3 0.39 -0.11 0.05 -0.04 2.39 2.68 1z0qA10 GLN 15 HE21 0.01 0.03 -0.03 -0.04 6.97 6.93 1z0qA10 GLN 15 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 1z0qA10 GLN 15 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 1z0qA10 GLN 15 HG2 0.34 0.04 -0.04 -0.04 2.40 2.71 1z0qA10 LYS 16 H 0.11 2.06 -0.41 -0.55 8.42 9.62 1z0qA10 LYS 16 HA 0.06 -0.02 0.36 -0.75 4.32 3.96 1z0qA10 LYS 16 HB3 0.04 -0.11 0.04 -0.04 1.79 1.71 1z0qA10 LYS 16 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1z0qA10 LYS 16 HD3 0.02 0.02 0.17 -0.04 1.68 1.85 1z0qA10 LYS 16 HE3 0.05 -0.03 0.04 -0.04 2.99 3.01 1z0qA10 LYS 16 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1z0qA10 LYS 16 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.31 1z0qA10 LYS 16 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1z0qA10 LYS 16 HE2 0.06 0.06 0.05 -0.04 2.99 3.12 1z0qA10 LEU 17 H 0.12 0.33 -0.05 -0.55 8.37 8.23 1z0qA10 LEU 17 HA 0.18 0.18 0.96 -0.75 4.35 4.92 1z0qA10 LEU 17 HB3 0.09 -0.02 0.09 -0.04 1.64 1.76 1z0qA10 LEU 17 HG 0.10 0.02 0.07 -0.04 1.64 1.79 1z0qA10 LEU 17 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1z0qA10 LEU 17 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.74 1z0qA10 LEU 17 HB2 0.08 0.02 0.04 -0.04 1.64 1.75 1z0qA10 VAL 18 H 0.08 0.25 0.08 -0.55 8.24 8.10 1z0qA10 VAL 18 HA 0.01 -0.00 0.30 -0.75 4.13 3.69 1z0qA10 VAL 18 HB -0.09 0.06 -0.10 -0.04 2.12 1.95 1z0qA10 VAL 18 HG13 -0.22 0.00 -0.01 -0.04 0.97 0.70 1z0qA10 VAL 18 HG23 -0.11 -0.03 -0.25 -0.04 0.95 0.52 1z0qA10 PHE 19 H 0.21 0.46 -0.65 -0.55 8.34 7.81 1z0qA10 PHE 19 HA -0.00 -0.02 0.36 -0.75 4.62 4.21 1z0qA10 PHE 19 HB3 0.02 -0.02 0.09 -0.04 3.06 3.11 1z0qA10 PHE 19 HD2 -0.03 -0.00 -0.15 -0.04 7.28 7.05 1z0qA10 PHE 19 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.26 1z0qA10 PHE 19 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1z0qA10 PHE 19 HB2 0.01 0.36 0.09 -0.04 3.15 3.56 1z0qA10 PHE 20 H 0.36 0.40 0.12 -0.55 8.34 8.67 1z0qA10 PHE 20 HA 0.14 0.03 0.38 -0.75 4.62 4.42 1z0qA10 PHE 20 HB3 0.05 -0.07 0.05 -0.04 3.06 3.04 1z0qA10 PHE 20 HD2 0.03 0.00 0.01 -0.04 7.28 7.28 1z0qA10 PHE 20 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 1z0qA10 PHE 20 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1z0qA10 PHE 20 HB2 0.07 0.09 0.25 -0.04 3.15 3.52 1z0qA10 ALA 21 H 0.20 0.30 -0.36 -0.55 8.40 8.00 1z0qA10 ALA 21 HA 0.11 0.03 0.55 -0.75 4.34 4.27 1z0qA10 ALA 21 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1z0qA10 GLU 22 H 0.06 0.71 -0.04 -0.55 8.60 8.78 1z0qA10 GLU 22 HA -0.04 -0.06 0.41 -0.75 4.29 3.85 1z0qA10 GLU 22 HB3 -0.25 0.01 -0.01 -0.04 1.99 1.69 1z0qA10 GLU 22 HG3 -0.16 -0.05 -0.05 -0.04 2.34 2.03 1z0qA10 GLU 22 HB2 -0.11 0.13 0.07 -0.04 2.09 2.15 1z0qA10 GLU 22 HG2 -0.09 -0.06 -0.03 -0.04 2.34 2.13 1z0qA10 ASP 23 H 0.08 0.53 -0.33 -0.55 8.40 8.13 1z0qA10 ASP 23 HA -0.02 0.14 0.46 -0.75 4.63 4.46 1z0qA10 ASP 23 HB3 0.08 0.02 -0.03 -0.04 2.70 2.73 1z0qA10 ASP 23 HB2 0.13 0.08 0.05 -0.04 2.71 2.93 1z0qA10 VAL 24 H 0.06 0.25 -0.72 -0.55 8.24 7.27 1z0qA10 VAL 24 HA 0.04 0.14 0.95 -0.75 4.13 4.50 1z0qA10 VAL 24 HB 0.05 -0.04 0.12 -0.04 2.12 2.21 1z0qA10 VAL 24 HG13 0.08 0.02 -0.00 -0.04 0.97 1.03 1z0qA10 VAL 24 HG23 0.15 0.00 0.16 -0.04 0.95 1.22 1z0qA10 GLY 25 H 0.03 0.33 0.29 -0.55 8.43 8.54 1z0qA10 GLY 25 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 1z0qA10 GLY 25 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1z0qA10 SER 26 H -0.00 0.14 -0.89 -0.55 8.46 7.16 1z0qA10 SER 26 HA -0.02 0.10 0.87 -0.75 4.49 4.69 1z0qA10 SER 26 HB3 -0.05 0.05 0.27 -0.04 3.93 4.15 1z0qA10 SER 26 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.89 1z0qA10 ASN 27 H -0.00 0.10 -0.12 -0.55 8.53 7.95 1z0qA10 ASN 27 HA -0.01 0.09 0.41 -0.75 4.76 4.49 1z0qA10 ASN 27 HB3 0.01 0.10 -0.08 -0.04 2.79 2.78 1z0qA10 ASN 27 HD21 -0.05 0.33 0.16 -0.04 7.03 7.43 1z0qA10 ASN 27 HD22 -0.03 -0.10 0.06 -0.04 7.74 7.62 1z0qA10 ASN 27 HB2 -0.01 -0.06 -0.73 -0.04 2.88 2.04 1z0qA10 LYS 28 H 0.01 0.56 0.20 -0.55 8.42 8.63 1z0qA10 LYS 28 HA 0.01 0.09 0.41 -0.75 4.32 4.07 1z0qA10 LYS 28 HB3 0.01 0.00 0.00 -0.04 1.79 1.76 1z0qA10 LYS 28 HG3 0.02 -0.03 0.05 -0.04 1.46 1.47 1z0qA10 LYS 28 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1z0qA10 LYS 28 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1z0qA10 LYS 28 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 1z0qA10 LYS 28 HG2 0.02 0.06 0.13 -0.04 1.46 1.63 1z0qA10 LYS 28 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 1z0qA10 LYS 28 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1z0qA10 GLY 29 H 0.00 0.10 -0.17 -0.55 8.43 7.81 1z0qA10 GLY 29 HA2 0.00 0.11 0.53 -0.51 4.01 4.14 1z0qA10 GLY 29 HA3 -0.00 0.07 0.26 -0.51 4.01 3.82 1z0qA10 ALA 30 H -0.01 -0.04 -0.35 -0.55 8.40 7.45 1z0qA10 ALA 30 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1z0qA10 ALA 30 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.31 1z0qA10 ILE 31 H -0.00 0.10 -1.16 -0.55 8.25 6.64 1z0qA10 ILE 31 HA -0.00 0.00 0.34 -0.75 4.18 3.76 1z0qA10 ILE 31 HB 0.00 0.21 0.16 -0.04 1.89 2.22 1z0qA10 ILE 31 HG13 0.00 0.22 0.05 -0.04 1.21 1.44 1z0qA10 ILE 31 HG23 0.00 -0.06 -0.17 -0.04 0.93 0.66 1z0qA10 ILE 31 HD13 0.01 -0.03 0.10 -0.04 0.88 0.92 1z0qA10 ILE 31 HG12 0.00 -0.11 0.01 -0.04 1.49 1.36 1z0qA10 ILE 32 H -0.00 0.29 -0.12 -0.55 8.25 7.86 1z0qA10 ILE 32 HA -0.00 -0.04 0.26 -0.75 4.18 3.64 1z0qA10 ILE 32 HB -0.00 0.00 0.11 -0.04 1.89 1.95 1z0qA10 ILE 32 HG13 -0.00 0.05 -0.40 -0.04 1.21 0.81 1z0qA10 ILE 32 HG23 -0.00 -0.01 0.06 -0.04 0.93 0.94 1z0qA10 ILE 32 HD13 -0.00 0.00 0.07 -0.04 0.88 0.91 1z0qA10 ILE 32 HG12 -0.00 0.02 -0.04 -0.04 1.49 1.43 1z0qA10 GLY 33 H -0.00 0.13 0.13 -0.55 8.43 8.14 1z0qA10 GLY 33 HA2 -0.00 0.03 0.43 -0.51 4.01 3.96 1z0qA10 GLY 33 HA3 -0.00 0.15 0.42 -0.51 4.01 4.07 1z0qA10 LEU 34 H -0.00 1.13 0.21 -0.55 8.37 9.16 1z0qA10 LEU 34 HA -0.00 0.01 0.46 -0.75 4.35 4.06 1z0qA10 LEU 34 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.56 1z0qA10 LEU 34 HG -0.01 0.02 0.06 -0.04 1.64 1.67 1z0qA10 LEU 34 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1z0qA10 LEU 34 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 1z0qA10 LEU 34 HB2 -0.00 0.36 0.25 -0.04 1.64 2.20 1z0qA10 MET 35 H -0.00 0.58 -0.22 -0.55 8.47 8.28 1z0qA10 MET 35 HA -0.00 0.22 0.79 -0.75 4.52 4.78 1z0qA10 MET 35 HB3 0.00 -0.17 0.02 -0.04 2.03 1.84 1z0qA10 MET 35 HG3 0.00 0.01 -0.01 -0.04 2.56 2.53 1z0qA10 MET 35 HE3 -0.00 0.05 -0.07 -0.04 2.10 2.04 1z0qA10 MET 35 HB2 -0.00 0.14 -0.15 -0.04 2.15 2.10 1z0qA10 MET 35 HG2 0.00 0.11 -0.13 -0.04 2.63 2.57 1z0qA10 VAL 36 H -0.00 0.14 -0.66 -0.55 8.24 7.18 1z0qA10 VAL 36 HA -0.00 -0.02 0.29 -0.75 4.13 3.65 1z0qA10 VAL 36 HB -0.00 0.11 0.20 -0.04 2.12 2.38 1z0qA10 VAL 36 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.77 1z0qA10 VAL 36 HG23 -0.00 -0.05 0.09 -0.04 0.95 0.95 1z0qA10 GLY 37 H -0.00 0.06 -0.96 -0.55 8.43 6.98 1z0qA10 GLY 37 HA2 -0.00 0.15 0.78 -0.51 4.01 4.43 1z0qA10 GLY 37 HA3 -0.00 -0.02 0.25 -0.51 4.01 3.73 1z0qA10 GLY 38 H 0.00 0.90 -0.26 -0.55 8.43 8.53 1z0qA10 GLY 38 HA2 0.00 0.21 0.79 -0.51 4.01 4.50 1z0qA10 GLY 38 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 1z0qA10 VAL 39 H 0.00 0.15 0.13 -0.55 8.24 7.98 1z0qA10 VAL 39 HA 0.00 0.07 0.35 -0.75 4.13 3.80 1z0qA10 VAL 39 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 1z0qA10 VAL 39 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1z0qA10 VAL 39 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 1z0qA10 VAL 40 H 0.00 0.09 -0.91 -0.55 8.24 6.87 1z0qA10 VAL 40 HA 0.00 0.09 0.53 -0.75 4.13 3.99 1z0qA10 VAL 40 HB 0.00 -0.05 -0.14 -0.04 2.12 1.89 1z0qA10 VAL 40 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1z0qA10 VAL 40 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1z0qA10 ILE 41 H 0.00 0.17 0.04 -0.55 8.25 7.91 1z0qA10 ILE 41 HA -0.00 0.31 0.70 -0.75 4.18 4.44 1z0qA10 ILE 41 HB 0.00 -0.04 0.06 -0.04 1.89 1.87 1z0qA10 ILE 41 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.15 1z0qA10 ILE 41 HG23 -0.00 0.01 0.13 -0.04 0.93 1.03 1z0qA10 ILE 41 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.62 1z0qA10 ILE 41 HG12 0.00 0.00 -0.06 -0.04 1.49 1.39 1z0qA10 ALA 42 H 0.00 -0.06 -0.65 -0.55 8.40 7.14 1z0qA10 ALA 42 HA -0.00 0.26 0.65 -0.75 4.34 4.50 1z0qA10 ALA 42 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34