============================================================================= 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 -15.248 1.416 3.231 -99.200 -91.000 HIS 6 0.900 -24.236 7.109 -1.680 -99.200 -91.000 TYR 10 0.840 -16.459 7.415 0.578 -99.200 -91.000 HIS 13 0.900 -10.553 12.068 -4.165 -99.200 -91.000 HIS 14 0.900 -9.009 3.374 -0.595 -99.200 -91.000 PHE 19 1.000 -2.396 4.372 -11.821 -99.200 -91.000 PHE 20 1.000 -0.641 12.920 -5.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA20 ASP 1 HA 0.04 -0.04 0.10 -0.75 4.63 3.97 1z0qA20 ASP 1 HB3 0.03 -0.07 0.12 -0.04 2.70 2.75 1z0qA20 ASP 1 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 1z0qA20 ALA 2 H 0.06 0.08 0.09 -0.55 8.40 8.08 1z0qA20 ALA 2 HA 0.10 -0.16 0.41 -0.75 4.34 3.94 1z0qA20 ALA 2 HB3 0.06 0.06 0.04 -0.04 1.41 1.53 1z0qA20 GLU 3 H 0.18 -0.00 0.05 -0.55 8.60 8.28 1z0qA20 GLU 3 HA -0.08 0.34 0.87 -0.75 4.29 4.67 1z0qA20 GLU 3 HB3 -0.44 -0.01 -0.07 -0.04 1.99 1.44 1z0qA20 GLU 3 HG3 -0.06 0.14 -0.04 -0.04 2.34 2.35 1z0qA20 GLU 3 HB2 0.07 -0.00 -0.04 -0.04 2.09 2.07 1z0qA20 GLU 3 HG2 -0.39 -0.05 0.06 -0.04 2.34 1.92 1z0qA20 PHE 4 H 0.33 -0.10 0.15 -0.55 8.34 8.18 1z0qA20 PHE 4 HA -0.13 0.18 0.99 -0.75 4.62 4.91 1z0qA20 PHE 4 HB3 -0.02 0.09 0.04 -0.04 3.06 3.13 1z0qA20 PHE 4 HD2 -0.06 -0.11 -0.01 -0.04 7.28 7.07 1z0qA20 PHE 4 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.30 1z0qA20 PHE 4 HZ -0.06 0.06 -0.04 -0.04 7.32 7.23 1z0qA20 PHE 4 HB2 -0.02 0.02 0.05 -0.04 3.15 3.16 1z0qA20 ARG 5 H 0.19 -0.09 0.08 -0.55 8.46 8.08 1z0qA20 ARG 5 HA 0.12 0.12 0.30 -0.75 4.34 4.12 1z0qA20 ARG 5 HB3 0.16 0.12 -0.10 -0.04 1.80 1.94 1z0qA20 ARG 5 HG3 0.07 -0.01 0.07 -0.04 1.67 1.76 1z0qA20 ARG 5 HD3 0.06 0.04 0.06 -0.04 3.22 3.33 1z0qA20 ARG 5 HB2 0.13 -0.17 0.13 -0.04 1.90 1.94 1z0qA20 ARG 5 HG2 0.07 0.01 0.09 -0.04 1.67 1.80 1z0qA20 ARG 5 HD2 0.10 0.03 -0.01 -0.04 3.22 3.29 1z0qA20 HIS 6 H 0.27 -0.16 -0.94 -0.55 8.41 7.04 1z0qA20 HIS 6 HA 0.08 0.26 0.79 -0.75 4.63 5.00 1z0qA20 HIS 6 HB3 0.12 -0.12 -0.16 -0.04 3.20 3.00 1z0qA20 HIS 6 HD2 -0.01 -0.07 -0.04 -0.04 6.97 6.81 1z0qA20 HIS 6 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1z0qA20 HIS 6 HB2 0.12 0.01 -0.12 -0.04 3.26 3.24 1z0qA20 ASP 7 H 0.29 -0.13 -0.22 -0.55 8.40 7.80 1z0qA20 ASP 7 HA 0.38 -0.10 0.43 -0.75 4.63 4.59 1z0qA20 ASP 7 HB3 0.17 0.16 0.13 -0.04 2.70 3.12 1z0qA20 ASP 7 HB2 0.16 -0.11 0.14 -0.04 2.71 2.86 1z0qA20 SER 8 H 0.09 -0.07 0.01 -0.55 8.46 7.94 1z0qA20 SER 8 HA -0.01 0.12 0.75 -0.75 4.49 4.60 1z0qA20 SER 8 HB3 -0.04 -0.05 -0.03 -0.04 3.93 3.77 1z0qA20 SER 8 HB2 0.03 0.40 -0.24 -0.04 3.95 4.10 1z0qA20 GLY 9 H -0.83 0.17 0.09 -0.55 8.43 7.32 1z0qA20 GLY 9 HA2 -0.39 0.19 0.53 -0.51 4.01 3.83 1z0qA20 GLY 9 HA3 -0.73 0.12 0.39 -0.51 4.01 3.28 1z0qA20 TYR 10 H -0.21 -0.16 -0.88 -0.55 8.29 6.49 1z0qA20 TYR 10 HA 0.06 0.13 0.41 -0.75 4.56 4.40 1z0qA20 TYR 10 HB3 -0.12 0.16 0.12 -0.04 2.98 3.10 1z0qA20 TYR 10 HD2 -0.10 -0.04 -0.02 -0.04 7.15 6.96 1z0qA20 TYR 10 HE2 -0.05 -0.04 0.04 -0.04 6.85 6.76 1z0qA20 TYR 10 HB2 -0.18 0.02 -0.10 -0.04 3.06 2.77 1z0qA20 GLU 11 H 0.34 -0.08 -0.10 -0.55 8.60 8.22 1z0qA20 GLU 11 HA 0.23 0.14 0.35 -0.75 4.29 4.26 1z0qA20 GLU 11 HB3 0.11 -0.00 -0.07 -0.04 1.99 1.99 1z0qA20 GLU 11 HG3 0.14 0.02 0.00 -0.04 2.34 2.46 1z0qA20 GLU 11 HB2 0.21 -0.14 -0.09 -0.04 2.09 2.03 1z0qA20 GLU 11 HG2 0.13 -0.02 -0.15 -0.04 2.34 2.25 1z0qA20 VAL 12 H 0.05 0.21 -0.00 -0.55 8.24 7.96 1z0qA20 VAL 12 HA 0.07 0.10 0.30 -0.75 4.13 3.85 1z0qA20 VAL 12 HB -0.00 0.04 0.14 -0.04 2.12 2.26 1z0qA20 VAL 12 HG13 -0.10 -0.00 -0.13 -0.04 0.97 0.70 1z0qA20 VAL 12 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1z0qA20 HIS 13 H 0.14 -0.06 -0.89 -0.55 8.41 7.05 1z0qA20 HIS 13 HA 0.07 0.09 0.48 -0.75 4.63 4.51 1z0qA20 HIS 13 HB3 0.06 0.05 -0.02 -0.04 3.20 3.25 1z0qA20 HIS 13 HD2 0.05 -0.00 -0.06 -0.04 6.97 6.91 1z0qA20 HIS 13 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 1z0qA20 HIS 13 HB2 0.04 -0.11 -0.05 -0.04 3.26 3.11 1z0qA20 HIS 14 H 0.28 1.50 0.30 -0.55 8.41 9.95 1z0qA20 HIS 14 HA 0.10 -0.04 0.38 -0.75 4.63 4.32 1z0qA20 HIS 14 HB3 0.10 0.01 0.04 -0.04 3.20 3.31 1z0qA20 HIS 14 HD2 0.06 -0.04 0.09 -0.04 6.97 7.03 1z0qA20 HIS 14 HE1 0.10 0.00 -0.02 -0.04 7.75 7.79 1z0qA20 HIS 14 HB2 0.11 0.12 0.17 -0.04 3.26 3.63 1z0qA20 GLN 15 H 0.20 0.44 -0.57 -0.55 8.47 8.00 1z0qA20 GLN 15 HA 0.12 0.09 0.70 -0.75 4.36 4.52 1z0qA20 GLN 15 HB3 0.11 0.05 0.01 -0.04 2.02 2.15 1z0qA20 GLN 15 HG3 0.09 -0.01 0.02 -0.04 2.39 2.46 1z0qA20 GLN 15 HE21 0.19 -0.04 0.07 -0.04 6.97 7.15 1z0qA20 GLN 15 HE22 0.07 0.02 0.04 -0.04 7.69 7.79 1z0qA20 GLN 15 HB2 0.11 0.01 0.00 -0.04 2.15 2.24 1z0qA20 GLN 15 HG2 0.07 -0.01 0.00 -0.04 2.40 2.43 1z0qA20 LYS 16 H 0.19 0.95 -0.20 -0.55 8.42 8.81 1z0qA20 LYS 16 HA 0.13 0.13 0.92 -0.75 4.32 4.74 1z0qA20 LYS 16 HB3 0.19 -0.08 0.10 -0.04 1.79 1.95 1z0qA20 LYS 16 HG3 0.06 -0.05 0.05 -0.04 1.46 1.48 1z0qA20 LYS 16 HD3 0.05 0.07 -0.05 -0.04 1.68 1.70 1z0qA20 LYS 16 HE3 0.09 -0.06 -0.13 -0.04 2.99 2.84 1z0qA20 LYS 16 HB2 0.22 0.22 0.36 -0.04 1.87 2.63 1z0qA20 LYS 16 HG2 0.13 -0.05 -0.02 -0.04 1.46 1.48 1z0qA20 LYS 16 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 1z0qA20 LYS 16 HE2 0.06 0.03 0.00 -0.04 2.99 3.05 1z0qA20 LEU 17 H 0.15 0.76 0.19 -0.55 8.37 8.92 1z0qA20 LEU 17 HA 0.27 0.05 0.42 -0.75 4.35 4.34 1z0qA20 LEU 17 HB3 0.08 0.02 -0.00 -0.04 1.64 1.70 1z0qA20 LEU 17 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 1z0qA20 LEU 17 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.82 1z0qA20 LEU 17 HD23 -0.07 -0.01 0.08 -0.04 0.89 0.85 1z0qA20 LEU 17 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 1z0qA20 VAL 18 H 0.18 0.15 -0.84 -0.55 8.24 7.19 1z0qA20 VAL 18 HA 0.09 0.06 0.41 -0.75 4.13 3.93 1z0qA20 VAL 18 HB 0.05 0.01 0.02 -0.04 2.12 2.16 1z0qA20 VAL 18 HG13 0.02 -0.00 0.06 -0.04 0.97 1.00 1z0qA20 VAL 18 HG23 0.20 0.11 -0.15 -0.04 0.95 1.07 1z0qA20 PHE 19 H 0.40 0.29 -0.06 -0.55 8.34 8.42 1z0qA20 PHE 19 HA 0.04 0.05 0.25 -0.75 4.62 4.21 1z0qA20 PHE 19 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 1z0qA20 PHE 19 HD2 0.02 0.05 0.07 -0.04 7.28 7.37 1z0qA20 PHE 19 HE2 0.01 -0.00 0.03 -0.04 7.38 7.38 1z0qA20 PHE 19 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 1z0qA20 PHE 19 HB2 0.03 0.11 0.11 -0.04 3.15 3.36 1z0qA20 PHE 20 H 0.32 0.11 -1.14 -0.55 8.34 7.07 1z0qA20 PHE 20 HA 0.07 0.06 0.45 -0.75 4.62 4.44 1z0qA20 PHE 20 HB3 0.03 0.09 0.18 -0.04 3.06 3.33 1z0qA20 PHE 20 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 1z0qA20 PHE 20 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1z0qA20 PHE 20 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1z0qA20 PHE 20 HB2 0.06 0.10 0.06 -0.04 3.15 3.33 1z0qA20 ALA 21 H 0.17 0.71 0.23 -0.55 8.40 8.95 1z0qA20 ALA 21 HA 0.01 -0.08 0.55 -0.75 4.34 4.07 1z0qA20 ALA 21 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 1z0qA20 GLU 22 H 0.07 1.16 -0.02 -0.55 8.60 9.26 1z0qA20 GLU 22 HA -0.01 -0.01 0.19 -0.75 4.29 3.71 1z0qA20 GLU 22 HB3 -0.13 0.02 -0.23 -0.04 1.99 1.61 1z0qA20 GLU 22 HG3 -0.10 0.08 -0.01 -0.04 2.34 2.27 1z0qA20 GLU 22 HB2 -0.05 -0.01 -0.33 -0.04 2.09 1.66 1z0qA20 GLU 22 HG2 -0.16 -0.06 -0.08 -0.04 2.34 2.00 1z0qA20 ASP 23 H 0.09 0.20 -0.92 -0.55 8.40 7.23 1z0qA20 ASP 23 HA 0.02 0.26 0.52 -0.75 4.63 4.67 1z0qA20 ASP 23 HB3 0.10 -0.11 0.02 -0.04 2.70 2.67 1z0qA20 ASP 23 HB2 0.13 0.37 0.23 -0.04 2.71 3.40 1z0qA20 VAL 24 H 0.11 0.48 0.10 -0.55 8.24 8.38 1z0qA20 VAL 24 HA 0.04 0.00 0.41 -0.75 4.13 3.83 1z0qA20 VAL 24 HB 0.02 -0.01 0.05 -0.04 2.12 2.13 1z0qA20 VAL 24 HG13 0.07 -0.01 0.05 -0.04 0.97 1.04 1z0qA20 VAL 24 HG23 0.09 -0.02 0.20 -0.04 0.95 1.17 1z0qA20 GLY 25 H 0.01 0.18 0.13 -0.55 8.43 8.21 1z0qA20 GLY 25 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.78 1z0qA20 GLY 25 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.77 1z0qA20 SER 26 H 0.01 0.08 -1.67 -0.55 8.46 6.33 1z0qA20 SER 26 HA -0.00 -0.00 -0.08 -0.75 4.49 3.65 1z0qA20 SER 26 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 1z0qA20 SER 26 HB2 -0.01 -0.18 -0.15 -0.04 3.95 3.56 1z0qA20 ASN 27 H 0.01 -0.14 -0.19 -0.55 8.53 7.66 1z0qA20 ASN 27 HA 0.01 0.27 0.88 -0.75 4.76 5.16 1z0qA20 ASN 27 HB3 0.01 -0.33 0.30 -0.04 2.79 2.74 1z0qA20 ASN 27 HD21 0.02 0.00 0.07 -0.04 7.03 7.09 1z0qA20 ASN 27 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 1z0qA20 ASN 27 HB2 0.02 0.22 0.17 -0.04 2.88 3.25 1z0qA20 LYS 28 H 0.01 0.03 0.19 -0.55 8.42 8.09 1z0qA20 LYS 28 HA 0.00 0.27 0.78 -0.75 4.32 4.62 1z0qA20 LYS 28 HB3 0.01 0.01 0.12 -0.04 1.79 1.88 1z0qA20 LYS 28 HG3 0.00 0.07 -0.28 -0.04 1.46 1.21 1z0qA20 LYS 28 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1z0qA20 LYS 28 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1z0qA20 LYS 28 HB2 0.00 0.06 0.09 -0.04 1.87 1.99 1z0qA20 LYS 28 HG2 0.01 -0.20 0.15 -0.04 1.46 1.37 1z0qA20 LYS 28 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1z0qA20 LYS 28 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1z0qA20 GLY 29 H 0.00 0.01 0.17 -0.55 8.43 8.07 1z0qA20 GLY 29 HA2 0.00 0.23 0.69 -0.51 4.01 4.43 1z0qA20 GLY 29 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 1z0qA20 ALA 30 H 0.00 0.03 0.04 -0.55 8.40 7.93 1z0qA20 ALA 30 HA -0.00 0.05 0.37 -0.75 4.34 4.00 1z0qA20 ALA 30 HB3 0.00 -0.01 -0.20 -0.04 1.41 1.16 1z0qA20 ILE 31 H -0.00 -0.07 -1.56 -0.55 8.25 6.07 1z0qA20 ILE 31 HA -0.01 0.13 0.02 -0.75 4.18 3.56 1z0qA20 ILE 31 HB -0.00 0.18 -0.25 -0.04 1.89 1.78 1z0qA20 ILE 31 HG13 -0.01 0.08 -0.05 -0.04 1.21 1.18 1z0qA20 ILE 31 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.64 1z0qA20 ILE 31 HD13 -0.00 -0.06 0.13 -0.04 0.88 0.91 1z0qA20 ILE 31 HG12 -0.01 -0.11 -0.01 -0.04 1.49 1.32 1z0qA20 ILE 32 H -0.00 0.20 -0.65 -0.55 8.25 7.25 1z0qA20 ILE 32 HA -0.01 -0.00 0.31 -0.75 4.18 3.73 1z0qA20 ILE 32 HB -0.00 -0.03 0.12 -0.04 1.89 1.93 1z0qA20 ILE 32 HG13 -0.00 0.10 0.03 -0.04 1.21 1.29 1z0qA20 ILE 32 HG23 -0.00 -0.06 -0.27 -0.04 0.93 0.56 1z0qA20 ILE 32 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 1z0qA20 ILE 32 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.39 1z0qA20 GLY 33 H -0.01 0.11 0.08 -0.55 8.43 8.07 1z0qA20 GLY 33 HA2 -0.01 0.01 0.40 -0.51 4.01 3.91 1z0qA20 GLY 33 HA3 -0.01 0.20 0.34 -0.51 4.01 4.03 1z0qA20 LEU 34 H -0.01 0.30 0.31 -0.55 8.37 8.42 1z0qA20 LEU 34 HA -0.01 0.03 0.40 -0.75 4.35 4.02 1z0qA20 LEU 34 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.59 1z0qA20 LEU 34 HG -0.01 -0.03 0.10 -0.04 1.64 1.66 1z0qA20 LEU 34 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1z0qA20 LEU 34 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.86 1z0qA20 LEU 34 HB2 -0.02 0.14 0.22 -0.04 1.64 1.94 1z0qA20 MET 35 H -0.01 1.11 -0.57 -0.55 8.47 8.45 1z0qA20 MET 35 HA -0.01 -0.13 0.66 -0.75 4.52 4.29 1z0qA20 MET 35 HB3 -0.01 -0.01 -0.10 -0.04 2.03 1.87 1z0qA20 MET 35 HG3 -0.01 -0.09 -0.05 -0.04 2.56 2.37 1z0qA20 MET 35 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 1z0qA20 MET 35 HB2 -0.01 0.29 0.13 -0.04 2.15 2.52 1z0qA20 MET 35 HG2 -0.01 -0.06 0.03 -0.04 2.63 2.56 1z0qA20 VAL 36 H -0.01 0.76 -0.51 -0.55 8.24 7.94 1z0qA20 VAL 36 HA -0.00 -0.02 0.28 -0.75 4.13 3.64 1z0qA20 VAL 36 HB -0.00 0.13 0.04 -0.04 2.12 2.25 1z0qA20 VAL 36 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1z0qA20 VAL 36 HG23 -0.00 -0.08 0.09 -0.04 0.95 0.92 1z0qA20 GLY 37 H -0.00 -0.09 -0.89 -0.55 8.43 6.90 1z0qA20 GLY 37 HA2 -0.00 0.10 0.25 -0.51 4.01 3.85 1z0qA20 GLY 37 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 1z0qA20 GLY 38 H -0.00 -0.06 0.03 -0.55 8.43 7.86 1z0qA20 GLY 38 HA2 -0.00 0.19 0.91 -0.51 4.01 4.59 1z0qA20 GLY 38 HA3 -0.01 0.14 0.53 -0.51 4.01 4.16 1z0qA20 VAL 39 H -0.01 0.18 0.14 -0.55 8.24 8.01 1z0qA20 VAL 39 HA -0.01 0.10 0.38 -0.75 4.13 3.85 1z0qA20 VAL 39 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 1z0qA20 VAL 39 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 1z0qA20 VAL 39 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1z0qA20 VAL 40 H -0.01 -0.17 -0.55 -0.55 8.24 6.96 1z0qA20 VAL 40 HA -0.00 -0.12 0.31 -0.75 4.13 3.56 1z0qA20 VAL 40 HB -0.00 -0.11 0.11 -0.04 2.12 2.07 1z0qA20 VAL 40 HG13 -0.00 0.12 -0.20 -0.04 0.97 0.85 1z0qA20 VAL 40 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 1z0qA20 ILE 41 H -0.00 -0.03 0.14 -0.55 8.25 7.80 1z0qA20 ILE 41 HA -0.00 0.10 0.38 -0.75 4.18 3.90 1z0qA20 ILE 41 HB -0.00 -0.01 0.02 -0.04 1.89 1.85 1z0qA20 ILE 41 HG13 -0.00 0.03 0.11 -0.04 1.21 1.31 1z0qA20 ILE 41 HG23 -0.00 -0.01 0.07 -0.04 0.93 0.95 1z0qA20 ILE 41 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.87 1z0qA20 ILE 41 HG12 -0.00 0.01 0.06 -0.04 1.49 1.51 1z0qA20 ALA 42 H -0.00 0.08 0.08 -0.55 8.40 8.01 1z0qA20 ALA 42 HA -0.00 0.23 0.30 -0.75 4.34 4.11 1z0qA20 ALA 42 HB3 -0.00 0.00 0.09 -0.04 1.41 1.45