============================================================================= 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 36.900 -8.545 -0.333 -99.200 -91.000 TYR 5 0.840 28.731 -0.373 -1.602 -99.200 -91.000 HIS 10 0.900 20.348 -4.648 3.908 -99.200 -91.000 TYR 16 0.840 16.848 7.755 10.089 -99.200 -91.000 PHE 24 1.000 23.593 7.017 11.665 -99.200 -91.000 PHE 25 1.000 30.393 6.610 16.018 -99.200 -91.000 TYR 26 0.840 28.993 2.895 7.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qiyB1 PHE 1 HA 0.02 -0.04 0.24 -0.75 4.62 4.08 1qiyB1 PHE 1 HB2 0.05 -0.06 0.05 -0.04 3.15 3.15 1qiyB1 PHE 1 HB3 0.03 -0.09 0.03 -0.04 3.06 2.99 1qiyB1 PHE 1 HD2 0.02 -0.02 0.04 -0.04 7.28 7.28 1qiyB1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1qiyB1 PHE 1 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 1qiyB1 VAL 2 H 0.12 0.14 0.13 -0.55 8.24 8.09 1qiyB1 VAL 2 HA 0.14 0.14 0.55 -0.75 4.13 4.20 1qiyB1 VAL 2 HB 0.07 -0.01 0.16 -0.04 2.12 2.29 1qiyB1 VAL 2 HG13 0.10 0.01 -0.05 -0.04 0.97 0.99 1qiyB1 VAL 2 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 1qiyB1 ASN 3 H 0.14 0.09 -0.01 -0.55 8.53 8.20 1qiyB1 ASN 3 HA 0.08 0.08 0.33 -0.75 4.76 4.51 1qiyB1 ASN 3 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 1qiyB1 ASN 3 HB3 0.06 0.03 0.11 -0.04 2.79 2.95 1qiyB1 ASN 3 HD21 -0.06 0.04 -0.00 -0.04 7.03 6.97 1qiyB1 ASN 3 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 1qiyB1 GLN 4 H 0.15 0.14 -0.28 -0.55 8.47 7.93 1qiyB1 GLN 4 HA 0.07 0.06 0.39 -0.75 4.36 4.13 1qiyB1 GLN 4 HB2 0.11 0.04 0.03 -0.04 2.15 2.29 1qiyB1 GLN 4 HB3 0.05 0.00 0.07 -0.04 2.02 2.11 1qiyB1 GLN 4 HG2 0.10 -0.09 0.03 -0.04 2.40 2.39 1qiyB1 GLN 4 HG3 0.21 0.13 0.02 -0.04 2.39 2.71 1qiyB1 GLN 4 HE21 -0.09 0.02 0.01 -0.04 6.97 6.87 1qiyB1 GLN 4 HE22 -0.18 -0.05 0.01 -0.04 7.69 7.43 1qiyB1 TYR 5 H 0.26 0.29 -0.26 -0.55 8.29 8.03 1qiyB1 TYR 5 HA 0.07 0.02 0.49 -0.75 4.56 4.39 1qiyB1 TYR 5 HB2 0.07 0.17 0.18 -0.04 3.06 3.43 1qiyB1 TYR 5 HB3 0.06 0.06 0.25 -0.04 2.98 3.31 1qiyB1 TYR 5 HD2 0.04 0.00 -0.03 -0.04 7.15 7.13 1qiyB1 TYR 5 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1qiyB1 LEU 6 H 0.16 0.69 0.03 -0.55 8.37 8.70 1qiyB1 LEU 6 HA -0.02 0.03 0.46 -0.75 4.35 4.07 1qiyB1 LEU 6 HB2 0.10 0.07 0.09 -0.04 1.64 1.86 1qiyB1 LEU 6 HB3 0.12 -0.03 0.02 -0.04 1.64 1.71 1qiyB1 LEU 6 HG 0.17 0.15 0.03 -0.04 1.64 1.95 1qiyB1 LEU 6 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 1qiyB1 LEU 6 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 1qiyB1 CYS 7 H 0.07 0.47 -0.11 -0.55 8.50 8.39 1qiyB1 CYS 7 HA 0.09 0.02 0.55 -0.75 4.58 4.49 1qiyB1 CYS 7 HB2 0.03 0.01 0.12 -0.04 2.97 3.09 1qiyB1 CYS 7 HB3 0.05 0.09 0.16 -0.04 2.97 3.23 1qiyB1 GLY 8 H 0.01 0.61 -0.12 -0.55 8.43 8.37 1qiyB1 GLY 8 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 1qiyB1 GLY 8 HA3 -0.02 0.11 0.31 -0.51 4.01 3.90 1qiyB1 SER 9 H -0.17 0.37 -0.25 -0.55 8.46 7.86 1qiyB1 SER 9 HA -0.26 0.02 0.49 -0.75 4.49 3.98 1qiyB1 SER 9 HB2 -0.24 -0.04 0.12 -0.04 3.95 3.75 1qiyB1 SER 9 HB3 -0.31 0.04 0.13 -0.04 3.93 3.74 1qiyB1 HIS 10 H -0.00 0.40 -0.26 -0.55 8.41 8.01 1qiyB1 HIS 10 HA -0.08 0.04 0.54 -0.75 4.63 4.38 1qiyB1 HIS 10 HB2 -0.05 0.16 0.20 -0.04 3.26 3.53 1qiyB1 HIS 10 HB3 -0.05 -0.06 0.06 -0.04 3.20 3.11 1qiyB1 HIS 10 HD2 -0.04 -0.02 0.04 -0.04 6.97 6.90 1qiyB1 HIS 10 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 1qiyB1 LEU 11 H -0.02 0.44 -0.06 -0.55 8.37 8.18 1qiyB1 LEU 11 HA -0.04 0.00 0.40 -0.75 4.35 3.96 1qiyB1 LEU 11 HB2 -0.05 0.12 0.22 -0.04 1.64 1.89 1qiyB1 LEU 11 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.53 1qiyB1 LEU 11 HG 0.02 0.09 -0.01 -0.04 1.64 1.69 1qiyB1 LEU 11 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 1qiyB1 LEU 11 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1qiyB1 VAL 12 H -0.25 0.60 -0.12 -0.55 8.24 7.92 1qiyB1 VAL 12 HA -0.37 0.00 0.40 -0.75 4.13 3.41 1qiyB1 VAL 12 HB -0.14 -0.04 0.05 -0.04 2.12 1.95 1qiyB1 VAL 12 HG13 -0.73 0.04 0.01 -0.04 0.97 0.25 1qiyB1 VAL 12 HG23 -0.22 0.03 0.05 -0.04 0.95 0.77 1qiyB1 GLU 13 H -0.14 0.35 -0.30 -0.55 8.60 7.96 1qiyB1 GLU 13 HA -0.07 0.04 0.48 -0.75 4.29 3.99 1qiyB1 GLU 13 HB2 -0.07 0.11 0.17 -0.04 2.09 2.26 1qiyB1 GLU 13 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.91 1qiyB1 GLU 13 HG2 -0.13 -0.05 0.03 -0.04 2.34 2.15 1qiyB1 GLU 13 HG3 -0.16 0.19 0.12 -0.04 2.34 2.45 1qiyB1 ALA 14 H -0.08 0.51 -0.10 -0.55 8.40 8.18 1qiyB1 ALA 14 HA -0.04 0.00 0.48 -0.75 4.34 4.04 1qiyB1 ALA 14 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1qiyB1 LEU 15 H -0.26 0.60 -0.08 -0.55 8.37 8.08 1qiyB1 LEU 15 HA -0.25 -0.01 0.38 -0.75 4.35 3.72 1qiyB1 LEU 15 HB2 -0.95 0.07 0.10 -0.04 1.64 0.82 1qiyB1 LEU 15 HB3 -1.17 -0.04 -0.08 -0.04 1.64 0.30 1qiyB1 LEU 15 HG -0.24 0.11 0.02 -0.04 1.64 1.49 1qiyB1 LEU 15 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.60 1qiyB1 LEU 15 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 1qiyB1 TYR 16 H -0.23 0.53 -0.19 -0.55 8.29 7.85 1qiyB1 TYR 16 HA 0.16 -0.01 0.42 -0.75 4.56 4.38 1qiyB1 TYR 16 HB2 0.01 0.07 0.16 -0.04 3.06 3.26 1qiyB1 TYR 16 HB3 -0.05 0.18 0.15 -0.04 2.98 3.22 1qiyB1 TYR 16 HD2 0.14 0.01 -0.07 -0.04 7.15 7.18 1qiyB1 TYR 16 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1qiyB1 LEU 17 H 0.05 0.43 -0.20 -0.55 8.37 8.11 1qiyB1 LEU 17 HA -0.06 0.02 0.54 -0.75 4.35 4.10 1qiyB1 LEU 17 HB2 0.01 0.09 0.17 -0.04 1.64 1.86 1qiyB1 LEU 17 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1qiyB1 LEU 17 HG 0.17 0.08 0.06 -0.04 1.64 1.91 1qiyB1 LEU 17 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 1qiyB1 LEU 17 HD23 0.10 -0.02 0.00 -0.04 0.89 0.94 1qiyB1 VAL 18 H -0.08 0.46 -0.05 -0.55 8.24 8.02 1qiyB1 VAL 18 HA -0.04 0.10 0.56 -0.75 4.13 4.00 1qiyB1 VAL 18 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 1qiyB1 VAL 18 HG13 -0.05 0.11 0.03 -0.04 0.97 1.02 1qiyB1 VAL 18 HG23 -0.05 -0.02 -0.13 -0.04 0.95 0.70 1qiyB1 CYS 19 H -0.07 0.69 0.01 -0.55 8.50 8.59 1qiyB1 CYS 19 HA -0.00 0.06 0.61 -0.75 4.58 4.49 1qiyB1 CYS 19 HB2 0.14 0.07 -0.12 -0.04 2.97 3.02 1qiyB1 CYS 19 HB3 0.10 0.11 -0.12 -0.04 2.97 3.02 1qiyB1 GLY 20 H -0.11 0.36 -0.28 -0.55 8.43 7.85 1qiyB1 GLY 20 HA2 -0.17 0.11 0.30 -0.51 4.01 3.74 1qiyB1 GLY 20 HA3 -0.07 -0.05 0.20 -0.51 4.01 3.58 1qiyB1 GLU 21 H -0.04 0.11 0.19 -0.55 8.60 8.32 1qiyB1 GLU 21 HA -0.03 0.03 0.39 -0.75 4.29 3.92 1qiyB1 GLU 21 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 1qiyB1 GLU 21 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.04 1qiyB1 GLU 21 HG2 -0.02 -0.02 0.17 -0.04 2.34 2.43 1qiyB1 GLU 21 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 1qiyB1 ARG 22 H 0.00 0.35 -0.10 -0.55 8.46 8.15 1qiyB1 ARG 22 HA 0.02 -0.05 0.38 -0.75 4.34 3.93 1qiyB1 ARG 22 HB2 0.02 0.34 0.19 -0.04 1.90 2.41 1qiyB1 ARG 22 HB3 0.05 0.05 -0.00 -0.04 1.80 1.85 1qiyB1 ARG 22 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 1qiyB1 ARG 22 HG3 0.01 -0.05 0.07 -0.04 1.67 1.66 1qiyB1 ARG 22 HD2 0.04 -0.00 0.03 -0.04 3.22 3.25 1qiyB1 ARG 22 HD3 0.02 -0.07 0.03 -0.04 3.22 3.17 1qiyB1 GLY 23 H 0.03 0.30 -0.51 -0.55 8.43 7.70 1qiyB1 GLY 23 HA2 0.06 0.01 0.21 -0.51 4.01 3.78 1qiyB1 GLY 23 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 1qiyB1 PHE 24 H -0.52 0.19 0.14 -0.55 8.34 7.59 1qiyB1 PHE 24 HA 0.02 0.18 0.54 -0.75 4.62 4.61 1qiyB1 PHE 24 HB2 -0.21 -0.02 0.05 -0.04 3.15 2.92 1qiyB1 PHE 24 HB3 -0.08 0.10 -0.17 -0.04 3.06 2.87 1qiyB1 PHE 24 HD2 -0.00 0.02 -0.46 -0.04 7.28 6.80 1qiyB1 PHE 24 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 1qiyB1 PHE 24 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1qiyB1 PHE 25 H -0.27 0.24 0.15 -0.55 8.34 7.90 1qiyB1 PHE 25 HA 0.04 0.20 0.90 -0.75 4.62 5.00 1qiyB1 PHE 25 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.10 1qiyB1 PHE 25 HB3 0.04 0.06 -0.05 -0.04 3.06 3.07 1qiyB1 PHE 25 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.17 1qiyB1 PHE 25 HE2 0.04 0.03 -0.00 -0.04 7.38 7.40 1qiyB1 PHE 25 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1qiyB1 TYR 26 H 0.29 0.21 0.04 -0.55 8.29 8.28 1qiyB1 TYR 26 HA 0.11 0.23 1.00 -0.75 4.56 5.15 1qiyB1 TYR 26 HB2 0.26 0.02 -0.11 -0.04 3.06 3.19 1qiyB1 TYR 26 HB3 0.15 0.00 0.13 -0.04 2.98 3.23 1qiyB1 TYR 26 HD2 0.03 0.02 -0.04 -0.04 7.15 7.13 1qiyB1 TYR 26 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1qiyB1 THR 27 H -0.04 0.27 -0.11 -0.55 8.28 7.85 1qiyB1 THR 27 HA -0.06 0.19 0.82 -0.75 4.39 4.58 1qiyB1 THR 27 HB -0.00 0.03 -0.04 -0.04 4.32 4.27 1qiyB1 THR 27 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.12 1qiyB1 PRO 28 HA -0.30 0.10 0.41 -0.51 4.44 4.13 1qiyB1 PRO 28 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 1qiyB1 PRO 28 HB3 -0.01 0.03 0.04 -0.04 2.02 2.05 1qiyB1 PRO 28 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1qiyB1 PRO 28 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 1qiyB1 PRO 28 HD2 -0.06 0.12 0.27 -0.04 3.68 3.96 1qiyB1 PRO 28 HD3 -0.28 0.26 -0.05 -0.04 3.65 3.54 1qiyB1 LYS 29 H -0.04 0.13 -0.21 -0.55 8.42 7.74 1qiyB1 LYS 29 HA 0.01 0.07 0.49 -0.75 4.32 4.14 1qiyB1 LYS 29 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 1qiyB1 LYS 29 HB3 0.01 0.03 0.11 -0.04 1.79 1.89 1qiyB1 LYS 29 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.33 1qiyB1 LYS 29 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1qiyB1 LYS 29 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1qiyB1 LYS 29 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1qiyB1 LYS 29 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1qiyB1 LYS 29 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1qiyB1 THR 30 H -0.01 0.43 -0.01 -0.55 8.28 8.14 1qiyB1 THR 30 HA 0.00 0.15 0.47 -0.75 4.39 4.25 1qiyB1 THR 30 HB 0.00 -0.01 0.02 -0.04 4.32 4.28 1qiyB1 THR 30 HG23 0.02 0.00 -0.06 -0.04 1.22 1.13