============================================================================= 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 12.319 20.423 -6.410 -99.200 -91.000 TYR 5 0.840 14.849 12.383 -5.379 -99.200 -91.000 HIS 10 0.900 9.464 4.134 -0.852 -99.200 -91.000 TYR 16 0.840 15.315 -5.987 -8.942 -99.200 -91.000 PHE 24 1.000 13.064 -1.039 -13.868 -99.200 -91.000 PHE 25 1.000 15.098 1.547 -21.982 -99.200 -91.000 TYR 26 0.840 11.981 6.113 -12.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qiyL1 PHE 1 HA 0.03 0.04 0.22 -0.75 4.62 4.16 1qiyL1 PHE 1 HB2 0.01 0.03 0.09 -0.04 3.15 3.24 1qiyL1 PHE 1 HB3 0.00 -0.06 0.19 -0.04 3.06 3.15 1qiyL1 PHE 1 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.23 1qiyL1 PHE 1 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 1qiyL1 PHE 1 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 1qiyL1 VAL 2 H 0.17 0.16 0.15 -0.55 8.24 8.17 1qiyL1 VAL 2 HA 0.16 0.11 -0.33 -0.75 4.13 3.31 1qiyL1 VAL 2 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1qiyL1 VAL 2 HG13 0.05 0.02 0.02 -0.04 0.97 1.03 1qiyL1 VAL 2 HG23 0.07 0.01 -0.03 -0.04 0.95 0.96 1qiyL1 ASN 3 H 0.12 0.15 0.07 -0.55 8.53 8.31 1qiyL1 ASN 3 HA 0.09 0.08 0.61 -0.75 4.76 4.79 1qiyL1 ASN 3 HB2 0.05 0.04 0.13 -0.04 2.88 3.07 1qiyL1 ASN 3 HB3 0.06 -0.01 0.15 -0.04 2.79 2.95 1qiyL1 ASN 3 HD21 0.03 0.04 0.01 -0.04 7.03 7.06 1qiyL1 ASN 3 HD22 0.04 -0.00 0.03 -0.04 7.74 7.77 1qiyL1 GLN 4 H 0.13 0.25 -0.17 -0.55 8.47 8.13 1qiyL1 GLN 4 HA 0.08 0.06 0.31 -0.75 4.36 4.05 1qiyL1 GLN 4 HB2 0.12 0.14 -0.00 -0.04 2.15 2.37 1qiyL1 GLN 4 HB3 0.08 0.00 0.06 -0.04 2.02 2.12 1qiyL1 GLN 4 HG2 0.06 -0.08 -0.01 -0.04 2.40 2.32 1qiyL1 GLN 4 HG3 0.06 0.12 -0.01 -0.04 2.39 2.53 1qiyL1 GLN 4 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1qiyL1 GLN 4 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1qiyL1 TYR 5 H 0.28 0.31 -0.22 -0.55 8.29 8.11 1qiyL1 TYR 5 HA 0.10 0.05 0.55 -0.75 4.56 4.50 1qiyL1 TYR 5 HB2 0.15 0.10 0.04 -0.04 3.06 3.31 1qiyL1 TYR 5 HB3 0.09 0.15 0.09 -0.04 2.98 3.27 1qiyL1 TYR 5 HD2 0.08 0.02 -0.08 -0.04 7.15 7.13 1qiyL1 TYR 5 HE2 0.05 0.00 -0.02 -0.04 6.85 6.83 1qiyL1 LEU 6 H 0.18 0.49 -0.07 -0.55 8.37 8.42 1qiyL1 LEU 6 HA 0.04 0.06 0.49 -0.75 4.35 4.19 1qiyL1 LEU 6 HB2 0.09 0.06 0.14 -0.04 1.64 1.90 1qiyL1 LEU 6 HB3 0.12 -0.03 0.07 -0.04 1.64 1.76 1qiyL1 LEU 6 HG 0.15 0.37 0.08 -0.04 1.64 2.20 1qiyL1 LEU 6 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 1qiyL1 LEU 6 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.97 1qiyL1 CYS 7 H 0.07 0.54 -0.05 -0.55 8.50 8.51 1qiyL1 CYS 7 HA 0.06 0.03 0.42 -0.75 4.58 4.33 1qiyL1 CYS 7 HB2 0.03 0.01 0.12 -0.04 2.97 3.09 1qiyL1 CYS 7 HB3 0.05 0.07 0.17 -0.04 2.97 3.22 1qiyL1 GLY 8 H 0.01 0.47 -0.26 -0.55 8.43 8.11 1qiyL1 GLY 8 HA2 0.03 -0.00 0.42 -0.51 4.01 3.95 1qiyL1 GLY 8 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 1qiyL1 SER 9 H -0.13 0.35 -0.36 -0.55 8.46 7.78 1qiyL1 SER 9 HA -0.21 0.00 0.37 -0.75 4.49 3.90 1qiyL1 SER 9 HB2 -0.21 0.08 0.20 -0.04 3.95 3.98 1qiyL1 SER 9 HB3 -0.14 0.16 0.15 -0.04 3.93 4.06 1qiyL1 HIS 10 H 0.09 0.37 -0.23 -0.55 8.41 8.10 1qiyL1 HIS 10 HA -0.06 0.05 0.57 -0.75 4.63 4.44 1qiyL1 HIS 10 HB2 -0.03 0.14 0.15 -0.04 3.26 3.48 1qiyL1 HIS 10 HB3 -0.03 -0.04 0.04 -0.04 3.20 3.12 1qiyL1 HIS 10 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.91 1qiyL1 HIS 10 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 1qiyL1 LEU 11 H 0.01 0.41 -0.12 -0.55 8.37 8.12 1qiyL1 LEU 11 HA -0.01 0.02 0.48 -0.75 4.35 4.08 1qiyL1 LEU 11 HB2 -0.01 0.07 0.25 -0.04 1.64 1.90 1qiyL1 LEU 11 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 1qiyL1 LEU 11 HG 0.03 0.06 0.01 -0.04 1.64 1.70 1qiyL1 LEU 11 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1qiyL1 LEU 11 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1qiyL1 VAL 12 H -0.18 0.60 -0.10 -0.55 8.24 8.01 1qiyL1 VAL 12 HA -0.23 0.00 0.45 -0.75 4.13 3.60 1qiyL1 VAL 12 HB -0.24 0.23 0.15 -0.04 2.12 2.22 1qiyL1 VAL 12 HG13 -0.09 -0.00 -0.07 -0.04 0.97 0.76 1qiyL1 VAL 12 HG23 -0.64 -0.02 -0.00 -0.04 0.95 0.25 1qiyL1 GLU 13 H -0.09 0.28 -0.32 -0.55 8.60 7.93 1qiyL1 GLU 13 HA -0.01 0.05 0.52 -0.75 4.29 4.09 1qiyL1 GLU 13 HB2 -0.06 0.11 0.20 -0.04 2.09 2.30 1qiyL1 GLU 13 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1qiyL1 GLU 13 HG2 -0.12 0.06 0.05 -0.04 2.34 2.28 1qiyL1 GLU 13 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.22 1qiyL1 ALA 14 H -0.04 0.46 -0.10 -0.55 8.40 8.18 1qiyL1 ALA 14 HA -0.00 0.01 0.44 -0.75 4.34 4.03 1qiyL1 ALA 14 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1qiyL1 LEU 15 H -0.18 0.58 -0.10 -0.55 8.37 8.12 1qiyL1 LEU 15 HA -0.22 0.00 0.39 -0.75 4.35 3.76 1qiyL1 LEU 15 HB2 -0.85 0.08 0.08 -0.04 1.64 0.92 1qiyL1 LEU 15 HB3 -1.22 -0.02 -0.08 -0.04 1.64 0.28 1qiyL1 LEU 15 HG -0.19 0.11 0.02 -0.04 1.64 1.53 1qiyL1 LEU 15 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 1qiyL1 LEU 15 HD23 -0.14 -0.01 -0.00 -0.04 0.89 0.69 1qiyL1 TYR 16 H -0.03 0.45 -0.32 -0.55 8.29 7.83 1qiyL1 TYR 16 HA 0.15 0.02 0.43 -0.75 4.56 4.40 1qiyL1 TYR 16 HB2 0.13 0.03 0.12 -0.04 3.06 3.30 1qiyL1 TYR 16 HB3 -0.00 0.16 0.17 -0.04 2.98 3.27 1qiyL1 TYR 16 HD2 0.10 0.01 -0.08 -0.04 7.15 7.14 1qiyL1 TYR 16 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1qiyL1 LEU 17 H 0.07 0.40 -0.17 -0.55 8.37 8.13 1qiyL1 LEU 17 HA -0.06 0.02 0.51 -0.75 4.35 4.07 1qiyL1 LEU 17 HB2 0.06 -0.02 0.12 -0.04 1.64 1.76 1qiyL1 LEU 17 HB3 0.01 0.09 0.21 -0.04 1.64 1.91 1qiyL1 LEU 17 HG -0.01 0.03 -0.22 -0.04 1.64 1.40 1qiyL1 LEU 17 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1qiyL1 LEU 17 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1qiyL1 VAL 18 H -0.06 0.54 -0.02 -0.55 8.24 8.16 1qiyL1 VAL 18 HA -0.04 0.03 0.31 -0.75 4.13 3.68 1qiyL1 VAL 18 HB -0.06 0.01 0.08 -0.04 2.12 2.11 1qiyL1 VAL 18 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 1qiyL1 VAL 18 HG23 -0.04 0.09 0.05 -0.04 0.95 1.01 1qiyL1 CYS 19 H -0.07 0.62 -0.02 -0.55 8.50 8.49 1qiyL1 CYS 19 HA -0.00 0.04 0.55 -0.75 4.58 4.42 1qiyL1 CYS 19 HB2 0.10 0.07 -0.01 -0.04 2.97 3.09 1qiyL1 CYS 19 HB3 0.11 0.10 0.07 -0.04 2.97 3.21 1qiyL1 GLY 20 H -0.12 0.30 -0.37 -0.55 8.43 7.69 1qiyL1 GLY 20 HA2 -0.20 0.10 0.31 -0.51 4.01 3.71 1qiyL1 GLY 20 HA3 -0.08 -0.06 0.32 -0.51 4.01 3.68 1qiyL1 GLU 21 H -0.04 0.07 0.19 -0.55 8.60 8.28 1qiyL1 GLU 21 HA -0.03 0.00 0.25 -0.75 4.29 3.76 1qiyL1 GLU 21 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.05 1qiyL1 GLU 21 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 1qiyL1 GLU 21 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.36 1qiyL1 GLU 21 HG3 -0.01 0.01 0.12 -0.04 2.34 2.41 1qiyL1 ARG 22 H 0.01 0.31 -0.07 -0.55 8.46 8.16 1qiyL1 ARG 22 HA 0.03 -0.06 0.46 -0.75 4.34 4.01 1qiyL1 ARG 22 HB2 0.03 0.25 0.21 -0.04 1.90 2.35 1qiyL1 ARG 22 HB3 0.07 0.16 -0.12 -0.04 1.80 1.87 1qiyL1 ARG 22 HG2 0.04 -0.04 0.03 -0.04 1.67 1.65 1qiyL1 ARG 22 HG3 0.04 -0.05 0.08 -0.04 1.67 1.69 1qiyL1 ARG 22 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 1qiyL1 ARG 22 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 1qiyL1 GLY 23 H 0.07 0.36 -0.26 -0.55 8.43 8.06 1qiyL1 GLY 23 HA2 0.09 -0.00 0.25 -0.51 4.01 3.84 1qiyL1 GLY 23 HA3 0.01 0.09 0.52 -0.51 4.01 4.12 1qiyL1 PHE 24 H -0.20 0.30 0.20 -0.55 8.34 8.08 1qiyL1 PHE 24 HA 0.13 0.10 0.51 -0.75 4.62 4.60 1qiyL1 PHE 24 HB2 0.11 0.02 0.02 -0.04 3.15 3.26 1qiyL1 PHE 24 HB3 0.06 0.18 -0.25 -0.04 3.06 3.01 1qiyL1 PHE 24 HD2 0.09 0.04 -0.48 -0.04 7.28 6.89 1qiyL1 PHE 24 HE2 0.09 -0.01 -0.13 -0.04 7.38 7.28 1qiyL1 PHE 24 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 1qiyL1 PHE 25 H 0.43 0.24 0.16 -0.55 8.34 8.62 1qiyL1 PHE 25 HA 0.03 0.14 0.73 -0.75 4.62 4.77 1qiyL1 PHE 25 HB2 0.07 -0.01 0.09 -0.04 3.15 3.26 1qiyL1 PHE 25 HB3 0.05 -0.00 -0.08 -0.04 3.06 2.98 1qiyL1 PHE 25 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.13 1qiyL1 PHE 25 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 1qiyL1 PHE 25 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1qiyL1 TYR 26 H 0.20 0.24 0.05 -0.55 8.29 8.23 1qiyL1 TYR 26 HA 0.21 0.21 0.91 -0.75 4.56 5.14 1qiyL1 TYR 26 HB2 0.40 0.03 -0.08 -0.04 3.06 3.37 1qiyL1 TYR 26 HB3 0.12 -0.01 0.13 -0.04 2.98 3.18 1qiyL1 TYR 26 HD2 0.10 0.02 -0.05 -0.04 7.15 7.17 1qiyL1 TYR 26 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.77 1qiyL1 THR 27 H -0.24 0.29 -0.03 -0.55 8.28 7.75 1qiyL1 THR 27 HA -0.18 0.20 0.76 -0.75 4.39 4.42 1qiyL1 THR 27 HB -0.04 0.01 -0.07 -0.04 4.32 4.18 1qiyL1 THR 27 HG23 0.08 0.01 -0.25 -0.04 1.22 1.02 1qiyL1 PRO 28 HA -0.18 0.12 0.54 -0.51 4.44 4.41 1qiyL1 PRO 28 HB2 0.00 0.04 0.05 -0.04 2.28 2.32 1qiyL1 PRO 28 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1qiyL1 PRO 28 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1qiyL1 PRO 28 HG3 0.09 0.06 0.04 -0.04 2.03 2.18 1qiyL1 PRO 28 HD2 -0.08 0.09 0.14 -0.04 3.68 3.80 1qiyL1 PRO 28 HD3 -0.25 0.21 0.02 -0.04 3.65 3.59 1qiyL1 LYS 29 H -0.04 0.10 -0.06 -0.55 8.42 7.87 1qiyL1 LYS 29 HA -0.03 0.21 0.70 -0.75 4.32 4.44 1qiyL1 LYS 29 HB2 -0.01 0.02 0.17 -0.04 1.87 2.00 1qiyL1 LYS 29 HB3 -0.01 0.01 0.04 -0.04 1.79 1.78 1qiyL1 LYS 29 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1qiyL1 LYS 29 HG3 -0.01 0.00 0.05 -0.04 1.46 1.47 1qiyL1 LYS 29 HD2 0.01 0.00 0.03 -0.04 1.69 1.68 1qiyL1 LYS 29 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1qiyL1 LYS 29 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1qiyL1 LYS 29 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1qiyL1 THR 30 H -0.04 0.72 -0.36 -0.55 8.28 8.05 1qiyL1 THR 30 HA -0.02 0.09 0.30 -0.75 4.39 4.01 1qiyL1 THR 30 HB -0.03 0.01 -0.12 -0.04 4.32 4.14 1qiyL1 THR 30 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17