============================================================================= 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 1 1.000 -6.306 9.310 1.326 -99.200 -91.000 TYR 5 0.840 1.278 0.855 -1.169 -99.200 -91.000 HIS 10 0.900 10.128 4.381 4.437 -99.200 -91.000 TYR 16 0.840 13.800 -8.644 8.816 -99.200 -91.000 PHE 24 1.000 6.630 -8.025 10.555 -99.200 -91.000 PHE 25 1.000 -0.875 -12.934 11.332 -99.200 -91.000 TYR 26 0.840 1.366 -3.673 7.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qizH1 PHE 1 HA 0.01 -0.04 0.25 -0.75 4.62 4.09 1qizH1 PHE 1 HB2 0.04 -0.02 0.07 -0.04 3.15 3.21 1qizH1 PHE 1 HB3 0.03 -0.14 -0.01 -0.04 3.06 2.90 1qizH1 PHE 1 HD2 0.02 -0.02 0.04 -0.04 7.28 7.28 1qizH1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1qizH1 PHE 1 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 1qizH1 VAL 2 H 0.13 0.16 0.12 -0.55 8.24 8.10 1qizH1 VAL 2 HA 0.13 0.13 0.47 -0.75 4.13 4.10 1qizH1 VAL 2 HB 0.08 -0.01 0.15 -0.04 2.12 2.30 1qizH1 VAL 2 HG13 0.10 0.01 -0.06 -0.04 0.97 0.98 1qizH1 VAL 2 HG23 -0.00 0.03 0.04 -0.04 0.95 0.97 1qizH1 ASN 3 H 0.14 0.12 -0.07 -0.55 8.53 8.18 1qizH1 ASN 3 HA 0.09 0.09 0.38 -0.75 4.76 4.56 1qizH1 ASN 3 HB2 0.03 0.06 0.04 -0.04 2.88 2.97 1qizH1 ASN 3 HB3 0.05 0.03 0.09 -0.04 2.79 2.93 1qizH1 ASN 3 HD21 -0.08 0.04 -0.00 -0.04 7.03 6.95 1qizH1 ASN 3 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1qizH1 GLN 4 H 0.15 0.13 -0.25 -0.55 8.47 7.96 1qizH1 GLN 4 HA 0.08 0.05 0.46 -0.75 4.36 4.20 1qizH1 GLN 4 HB2 0.18 0.02 0.08 -0.04 2.15 2.40 1qizH1 GLN 4 HB3 0.16 0.08 -0.06 -0.04 2.02 2.16 1qizH1 GLN 4 HG2 0.07 0.04 0.03 -0.04 2.40 2.49 1qizH1 GLN 4 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1qizH1 GLN 4 HE21 -0.32 0.02 0.01 -0.04 6.97 6.64 1qizH1 GLN 4 HE22 -0.13 -0.05 -0.01 -0.04 7.69 7.46 1qizH1 TYR 5 H 0.27 0.36 -0.22 -0.55 8.29 8.15 1qizH1 TYR 5 HA 0.09 0.03 0.49 -0.75 4.56 4.42 1qizH1 TYR 5 HB2 0.08 0.13 0.11 -0.04 3.06 3.33 1qizH1 TYR 5 HB3 0.06 0.06 0.16 -0.04 2.98 3.23 1qizH1 TYR 5 HD2 0.05 0.01 -0.05 -0.04 7.15 7.12 1qizH1 TYR 5 HE2 0.04 0.00 -0.02 -0.04 6.85 6.82 1qizH1 LEU 6 H 0.17 0.54 -0.07 -0.55 8.37 8.47 1qizH1 LEU 6 HA 0.01 0.04 0.52 -0.75 4.35 4.17 1qizH1 LEU 6 HB2 0.10 0.07 0.12 -0.04 1.64 1.89 1qizH1 LEU 6 HB3 0.12 -0.03 0.05 -0.04 1.64 1.75 1qizH1 LEU 6 HG 0.16 0.22 0.07 -0.04 1.64 2.05 1qizH1 LEU 6 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 1qizH1 LEU 6 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 1qizH1 CYS 7 H 0.08 0.48 -0.13 -0.55 8.50 8.39 1qizH1 CYS 7 HA 0.07 0.01 0.46 -0.75 4.58 4.36 1qizH1 CYS 7 HB2 0.04 0.03 0.14 -0.04 2.97 3.13 1qizH1 CYS 7 HB3 0.06 0.13 0.20 -0.04 2.97 3.33 1qizH1 GLY 8 H 0.04 0.56 -0.17 -0.55 8.43 8.31 1qizH1 GLY 8 HA2 0.01 -0.02 0.40 -0.51 4.01 3.90 1qizH1 GLY 8 HA3 -0.01 0.12 0.30 -0.51 4.01 3.90 1qizH1 SER 9 H -0.15 0.39 -0.20 -0.55 8.46 7.95 1qizH1 SER 9 HA -0.23 0.00 0.42 -0.75 4.49 3.93 1qizH1 SER 9 HB2 -0.13 0.24 0.21 -0.04 3.95 4.23 1qizH1 SER 9 HB3 -0.33 -0.03 -0.13 -0.04 3.93 3.40 1qizH1 HIS 10 H 0.03 0.43 -0.14 -0.55 8.41 8.20 1qizH1 HIS 10 HA -0.06 0.03 0.65 -0.75 4.63 4.50 1qizH1 HIS 10 HB2 -0.04 0.19 0.19 -0.04 3.26 3.56 1qizH1 HIS 10 HB3 -0.04 -0.05 0.04 -0.04 3.20 3.11 1qizH1 HIS 10 HD2 -0.03 -0.02 0.04 -0.04 6.97 6.92 1qizH1 HIS 10 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.64 1qizH1 LEU 11 H -0.01 0.50 -0.07 -0.55 8.37 8.25 1qizH1 LEU 11 HA -0.03 0.00 0.42 -0.75 4.35 3.99 1qizH1 LEU 11 HB2 -0.07 0.14 0.19 -0.04 1.64 1.86 1qizH1 LEU 11 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 1qizH1 LEU 11 HG 0.02 0.08 -0.00 -0.04 1.64 1.69 1qizH1 LEU 11 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.90 1qizH1 LEU 11 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1qizH1 VAL 12 H -0.21 0.52 -0.13 -0.55 8.24 7.87 1qizH1 VAL 12 HA -0.28 0.01 0.33 -0.75 4.13 3.44 1qizH1 VAL 12 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1qizH1 VAL 12 HG13 -0.62 0.04 0.00 -0.04 0.97 0.35 1qizH1 VAL 12 HG23 -0.17 0.03 0.03 -0.04 0.95 0.80 1qizH1 GLU 13 H -0.10 0.34 -0.35 -0.55 8.60 7.94 1qizH1 GLU 13 HA 0.00 0.05 0.55 -0.75 4.29 4.14 1qizH1 GLU 13 HB2 -0.03 0.07 0.10 -0.04 2.09 2.19 1qizH1 GLU 13 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 1qizH1 GLU 13 HG2 -0.11 -0.09 0.04 -0.04 2.34 2.13 1qizH1 GLU 13 HG3 -0.16 0.61 0.30 -0.04 2.34 3.04 1qizH1 ALA 14 H -0.04 0.51 -0.10 -0.55 8.40 8.22 1qizH1 ALA 14 HA -0.01 0.02 0.52 -0.75 4.34 4.12 1qizH1 ALA 14 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 1qizH1 LEU 15 H -0.20 0.67 -0.03 -0.55 8.37 8.26 1qizH1 LEU 15 HA -0.24 -0.01 0.37 -0.75 4.35 3.72 1qizH1 LEU 15 HB2 -0.98 0.06 0.09 -0.04 1.64 0.77 1qizH1 LEU 15 HB3 -1.22 -0.03 -0.07 -0.04 1.64 0.28 1qizH1 LEU 15 HG -0.23 0.15 -0.00 -0.04 1.64 1.52 1qizH1 LEU 15 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.57 1qizH1 LEU 15 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 1qizH1 TYR 16 H -0.05 0.56 -0.26 -0.55 8.29 7.99 1qizH1 TYR 16 HA 0.18 -0.01 0.41 -0.75 4.56 4.39 1qizH1 TYR 16 HB2 0.13 0.04 0.14 -0.04 3.06 3.33 1qizH1 TYR 16 HB3 0.01 0.13 0.17 -0.04 2.98 3.25 1qizH1 TYR 16 HD2 0.10 0.01 -0.04 -0.04 7.15 7.18 1qizH1 TYR 16 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1qizH1 LEU 17 H 0.04 0.33 -0.18 -0.55 8.37 8.02 1qizH1 LEU 17 HA -0.15 0.06 0.39 -0.75 4.35 3.90 1qizH1 LEU 17 HB2 -0.02 0.03 -0.33 -0.04 1.64 1.28 1qizH1 LEU 17 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.56 1qizH1 LEU 17 HG 0.03 0.11 0.13 -0.04 1.64 1.87 1qizH1 LEU 17 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1qizH1 LEU 17 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1qizH1 VAL 18 H -0.06 0.50 -0.03 -0.55 8.24 8.09 1qizH1 VAL 18 HA -0.04 0.04 0.62 -0.75 4.13 3.99 1qizH1 VAL 18 HB -0.06 0.02 0.10 -0.04 2.12 2.13 1qizH1 VAL 18 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1qizH1 VAL 18 HG23 -0.04 0.06 0.06 -0.04 0.95 0.99 1qizH1 CYS 19 H -0.07 0.64 -0.02 -0.55 8.50 8.50 1qizH1 CYS 19 HA 0.00 0.02 0.43 -0.75 4.58 4.28 1qizH1 CYS 19 HB2 0.10 0.11 -0.03 -0.04 2.97 3.11 1qizH1 CYS 19 HB3 0.12 0.07 -0.02 -0.04 2.97 3.10 1qizH1 GLY 20 H -0.12 0.31 -0.35 -0.55 8.43 7.72 1qizH1 GLY 20 HA2 -0.18 0.10 0.32 -0.51 4.01 3.74 1qizH1 GLY 20 HA3 -0.07 -0.03 0.35 -0.51 4.01 3.74 1qizH1 GLU 21 H -0.03 0.13 0.23 -0.55 8.60 8.38 1qizH1 GLU 21 HA -0.02 0.10 0.42 -0.75 4.29 4.03 1qizH1 GLU 21 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1qizH1 GLU 21 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.08 1qizH1 GLU 21 HG2 -0.02 0.01 0.02 -0.04 2.34 2.30 1qizH1 GLU 21 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.36 1qizH1 ARG 22 H 0.01 0.44 -0.14 -0.55 8.46 8.22 1qizH1 ARG 22 HA 0.02 0.03 0.62 -0.75 4.34 4.26 1qizH1 ARG 22 HB2 0.05 0.14 0.08 -0.04 1.90 2.12 1qizH1 ARG 22 HB3 0.04 -0.08 0.10 -0.04 1.80 1.81 1qizH1 ARG 22 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 1qizH1 ARG 22 HG3 0.01 -0.17 0.08 -0.04 1.67 1.54 1qizH1 ARG 22 HD2 0.01 -0.09 0.06 -0.04 3.22 3.15 1qizH1 ARG 22 HD3 0.01 0.39 0.18 -0.04 3.22 3.76 1qizH1 GLY 23 H 0.06 0.19 -0.40 -0.55 8.43 7.73 1qizH1 GLY 23 HA2 0.10 0.04 0.20 -0.51 4.01 3.84 1qizH1 GLY 23 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 1qizH1 PHE 24 H -0.30 0.25 0.17 -0.55 8.34 7.90 1qizH1 PHE 24 HA 0.09 0.10 0.47 -0.75 4.62 4.53 1qizH1 PHE 24 HB2 0.11 0.07 -0.02 -0.04 3.15 3.27 1qizH1 PHE 24 HB3 0.06 0.13 -0.16 -0.04 3.06 3.05 1qizH1 PHE 24 HD2 0.09 0.03 -0.54 -0.04 7.28 6.81 1qizH1 PHE 24 HE2 0.09 -0.00 -0.13 -0.04 7.38 7.29 1qizH1 PHE 24 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 1qizH1 PHE 25 H 0.40 0.21 0.16 -0.55 8.34 8.56 1qizH1 PHE 25 HA 0.02 0.19 0.90 -0.75 4.62 4.98 1qizH1 PHE 25 HB2 0.07 -0.01 0.10 -0.04 3.15 3.27 1qizH1 PHE 25 HB3 0.06 -0.01 -0.17 -0.04 3.06 2.90 1qizH1 PHE 25 HD2 0.02 -0.00 -0.06 -0.04 7.28 7.19 1qizH1 PHE 25 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1qizH1 PHE 25 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1qizH1 TYR 26 H 0.25 0.22 0.09 -0.55 8.29 8.30 1qizH1 TYR 26 HA 0.24 0.21 0.97 -0.75 4.56 5.22 1qizH1 TYR 26 HB2 0.39 0.02 -0.09 -0.04 3.06 3.35 1qizH1 TYR 26 HB3 0.17 -0.00 0.09 -0.04 2.98 3.19 1qizH1 TYR 26 HD2 0.09 0.01 -0.07 -0.04 7.15 7.14 1qizH1 TYR 26 HE2 0.04 -0.00 -0.09 -0.04 6.85 6.76 1qizH1 THR 27 H -0.19 0.25 0.00 -0.55 8.28 7.79 1qizH1 THR 27 HA -0.22 0.22 0.92 -0.75 4.39 4.56 1qizH1 THR 27 HB -0.08 0.02 -0.03 -0.04 4.32 4.19 1qizH1 THR 27 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.09 1qizH1 PRO 28 HA -0.29 0.06 0.34 -0.51 4.44 4.04 1qizH1 PRO 28 HB2 0.00 -0.22 0.11 -0.04 2.28 2.13 1qizH1 PRO 28 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 1qizH1 PRO 28 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1qizH1 PRO 28 HG3 0.07 0.04 0.01 -0.04 2.03 2.11 1qizH1 PRO 28 HD2 -0.10 0.13 0.19 -0.04 3.68 3.86 1qizH1 PRO 28 HD3 -0.31 0.28 0.12 -0.04 3.65 3.71 1qizH1 LYS 29 H -0.01 0.22 -0.05 -0.55 8.42 8.02 1qizH1 LYS 29 HA 0.01 0.24 0.54 -0.75 4.32 4.35 1qizH1 LYS 29 HB2 0.03 0.01 0.20 -0.04 1.87 2.07 1qizH1 LYS 29 HB3 0.04 0.00 0.10 -0.04 1.79 1.90 1qizH1 LYS 29 HG2 0.02 -0.02 0.18 -0.04 1.46 1.60 1qizH1 LYS 29 HG3 0.01 -0.04 0.03 -0.04 1.46 1.43 1qizH1 LYS 29 HD2 0.04 0.01 0.04 -0.04 1.69 1.75 1qizH1 LYS 29 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1qizH1 LYS 29 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1qizH1 LYS 29 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1qizH1 THR 30 H -0.02 0.24 -0.17 -0.55 8.28 7.78 1qizH1 THR 30 HA -0.01 0.19 -0.57 -0.75 4.39 3.24 1qizH1 THR 30 HB -0.02 0.00 0.02 -0.04 4.32 4.28 1qizH1 THR 30 HG23 -0.04 0.02 0.03 -0.04 1.22 1.19