============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 5 0.840 -5.626 6.701 1.140 -99.200 -91.000 HIS 7 0.900 0.445 11.813 4.847 -99.200 -91.000 PHE 12 1.000 1.637 -0.268 6.009 -99.200 -91.000 TRP 16 1.040 0.695 -2.722 -1.139 -99.200 -91.000 TRP6 16 1.020 -0.024 -3.994 -3.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dumA9 GLY 1 HA2 0.08 0.03 0.13 -0.51 4.01 3.75 1dumA9 GLY 1 HA3 0.09 -0.08 0.19 -0.51 4.01 3.70 1dumA9 ILE 2 H 0.10 0.17 -0.04 -0.55 8.25 7.93 1dumA9 ILE 2 HA 0.39 0.01 0.68 -0.75 4.18 4.51 1dumA9 ILE 2 HB 0.20 -0.03 0.18 -0.04 1.89 2.21 1dumA9 ILE 2 HG12 0.11 -0.03 -0.47 -0.04 1.49 1.06 1dumA9 ILE 2 HG13 0.11 0.02 0.01 -0.04 1.21 1.31 1dumA9 ILE 2 HG23 0.19 0.05 0.01 -0.04 0.93 1.14 1dumA9 ILE 2 HD13 0.08 0.02 -0.03 -0.04 0.88 0.90 1dumA9 GLY 3 H -0.07 0.18 0.07 -0.55 8.43 8.08 1dumA9 GLY 3 HA2 -0.16 0.30 0.88 -0.51 4.01 4.52 1dumA9 GLY 3 HA3 -0.10 0.11 0.31 -0.51 4.01 3.81 1dumA9 LYS 4 H -0.32 -0.14 0.10 -0.55 8.42 7.51 1dumA9 LYS 4 HA -0.08 0.32 0.77 -0.75 4.32 4.58 1dumA9 LYS 4 HB2 -0.44 0.03 -0.07 -0.04 1.87 1.36 1dumA9 LYS 4 HB3 -0.16 0.14 0.02 -0.04 1.79 1.75 1dumA9 LYS 4 HG2 -0.27 -0.10 -0.38 -0.04 1.46 0.67 1dumA9 LYS 4 HG3 -0.94 -0.01 0.02 -0.04 1.46 0.49 1dumA9 LYS 4 HD2 -0.14 0.05 -0.05 -0.04 1.69 1.52 1dumA9 LYS 4 HD3 -0.16 0.03 -0.04 -0.04 1.68 1.47 1dumA9 LYS 4 HE2 -0.10 0.02 -0.14 -0.04 2.99 2.72 1dumA9 LYS 4 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.88 1dumA9 TYR 5 H -0.80 0.04 0.17 -0.55 8.29 7.15 1dumA9 TYR 5 HA 0.01 0.08 0.62 -0.75 4.56 4.51 1dumA9 TYR 5 HB2 0.01 0.10 0.05 -0.04 3.06 3.18 1dumA9 TYR 5 HB3 0.02 0.09 0.16 -0.04 2.98 3.20 1dumA9 TYR 5 HD2 0.03 0.04 0.10 -0.04 7.15 7.27 1dumA9 TYR 5 HE2 0.02 0.16 -0.05 -0.04 6.85 6.94 1dumA9 LEU 6 H -0.02 -0.01 -0.38 -0.55 8.37 7.41 1dumA9 LEU 6 HA -0.20 0.24 0.85 -0.75 4.35 4.49 1dumA9 LEU 6 HB2 -0.33 0.06 -0.05 -0.04 1.64 1.27 1dumA9 LEU 6 HB3 -0.62 0.08 0.10 -0.04 1.64 1.16 1dumA9 LEU 6 HG -0.00 0.06 -0.02 -0.04 1.64 1.63 1dumA9 LEU 6 HD13 -0.08 0.02 0.04 -0.04 0.93 0.87 1dumA9 LEU 6 HD23 0.06 0.02 -0.41 -0.04 0.89 0.53 1dumA9 HIS 7 H -0.11 -0.10 -0.51 -0.55 8.41 7.15 1dumA9 HIS 7 HA -0.05 0.21 0.58 -0.75 4.63 4.62 1dumA9 HIS 7 HB2 -0.06 0.15 -0.07 -0.04 3.26 3.23 1dumA9 HIS 7 HB3 -0.04 0.05 0.11 -0.04 3.20 3.27 1dumA9 HIS 7 HD2 -0.07 -0.44 -0.68 -0.04 6.97 5.74 1dumA9 HIS 7 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.68 1dumA9 SER 8 H -0.10 -0.15 -0.05 -0.55 8.46 7.61 1dumA9 SER 8 HA -0.22 0.14 0.57 -0.75 4.49 4.22 1dumA9 SER 8 HB2 -0.03 0.11 -0.17 -0.04 3.95 3.82 1dumA9 SER 8 HB3 -0.07 0.01 0.12 -0.04 3.93 3.95 1dumA9 ALA 9 H -0.09 0.71 0.42 -0.55 8.40 8.89 1dumA9 ALA 9 HA -0.01 0.07 0.47 -0.75 4.34 4.11 1dumA9 ALA 9 HB3 0.14 0.06 0.22 -0.04 1.41 1.79 1dumA9 LYS 10 H -0.05 0.25 -0.03 -0.55 8.42 8.03 1dumA9 LYS 10 HA -0.01 0.06 0.28 -0.75 4.32 3.90 1dumA9 LYS 10 HB2 -0.09 -0.03 -0.04 -0.04 1.87 1.66 1dumA9 LYS 10 HB3 -0.08 0.06 -0.15 -0.04 1.79 1.58 1dumA9 LYS 10 HG2 -0.03 0.00 0.01 -0.04 1.46 1.39 1dumA9 LYS 10 HG3 -0.04 0.04 0.03 -0.04 1.46 1.44 1dumA9 LYS 10 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.60 1dumA9 LYS 10 HD3 -0.06 0.02 -0.06 -0.04 1.68 1.54 1dumA9 LYS 10 HE2 -0.05 -0.00 -0.14 -0.04 2.99 2.76 1dumA9 LYS 10 HE3 -0.04 -0.02 -0.19 -0.04 2.99 2.70 1dumA9 LYS 11 H -0.25 0.04 -0.62 -0.55 8.42 7.05 1dumA9 LYS 11 HA -0.07 0.04 0.33 -0.75 4.32 3.88 1dumA9 LYS 11 HB2 -0.85 0.18 0.16 -0.04 1.87 1.32 1dumA9 LYS 11 HB3 -0.09 0.00 0.03 -0.04 1.79 1.70 1dumA9 LYS 11 HG2 -0.13 -0.08 -0.06 -0.04 1.46 1.15 1dumA9 LYS 11 HG3 -0.18 0.05 -0.02 -0.04 1.46 1.26 1dumA9 LYS 11 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1dumA9 LYS 11 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.62 1dumA9 LYS 11 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1dumA9 LYS 11 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1dumA9 PHE 12 H -0.90 0.38 0.14 -0.55 8.34 7.41 1dumA9 PHE 12 HA 0.14 0.01 0.61 -0.75 4.62 4.63 1dumA9 PHE 12 HB2 0.32 0.02 0.10 -0.04 3.15 3.55 1dumA9 PHE 12 HB3 0.26 -0.04 0.14 -0.04 3.06 3.39 1dumA9 PHE 12 HD2 0.08 -0.05 -0.04 -0.04 7.28 7.23 1dumA9 PHE 12 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 1dumA9 PHE 12 HZ 0.03 -0.00 0.04 -0.04 7.32 7.35 1dumA9 GLY 13 H 0.19 1.23 -0.13 -0.55 8.43 9.18 1dumA9 GLY 13 HA2 0.44 -0.05 0.28 -0.51 4.01 4.17 1dumA9 GLY 13 HA3 0.16 -0.00 0.11 -0.51 4.01 3.76 1dumA9 LYS 14 H 0.00 0.54 -0.64 -0.55 8.42 7.77 1dumA9 LYS 14 HA -0.17 0.09 0.74 -0.75 4.32 4.23 1dumA9 LYS 14 HB2 -0.03 0.19 0.13 -0.04 1.87 2.11 1dumA9 LYS 14 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1dumA9 LYS 14 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 1dumA9 LYS 14 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 1dumA9 LYS 14 HD2 -0.08 0.03 -0.66 -0.04 1.69 0.94 1dumA9 LYS 14 HD3 -0.03 0.33 -0.04 -0.04 1.68 1.90 1dumA9 LYS 14 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 1dumA9 LYS 14 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1dumA9 ALA 15 H 0.05 0.22 0.06 -0.55 8.40 8.18 1dumA9 ALA 15 HA -0.01 0.17 0.79 -0.75 4.34 4.53 1dumA9 ALA 15 HB3 0.13 0.04 0.10 -0.04 1.41 1.64 1dumA9 TRP 16 H 0.26 0.56 0.34 -0.55 7.97 8.59 1dumA9 TRP 16 HA 0.04 0.06 0.44 -0.75 4.62 4.40 1dumA9 TRP 16 HB2 0.05 0.00 0.06 -0.04 3.23 3.30 1dumA9 TRP 16 HB3 0.14 -0.07 0.10 -0.04 3.23 3.37 1dumA9 TRP 16 HD1 0.16 -0.16 -0.83 -0.04 7.22 6.35 1dumA9 TRP 16 HE1 0.06 -0.02 -0.02 -0.04 10.20 10.17 1dumA9 TRP 16 HE3 0.03 -0.09 -0.28 -0.04 7.59 7.21 1dumA9 TRP 16 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 1dumA9 TRP 16 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 1dumA9 TRP 16 HH2 0.02 0.05 -0.02 -0.04 7.19 7.19 1dumA9 VAL 17 H -1.42 0.36 -0.32 -0.55 8.24 6.32 1dumA9 VAL 17 HA -2.04 -0.05 0.49 -0.75 4.13 1.77 1dumA9 VAL 17 HB -1.61 0.18 0.18 -0.04 2.12 0.83 1dumA9 VAL 17 HG13 -0.42 -0.02 -0.08 -0.04 0.97 0.42 1dumA9 VAL 17 HG23 -0.77 -0.01 0.03 -0.04 0.95 0.16 1dumA9 GLY 18 H -0.37 0.23 -0.45 -0.55 8.43 7.30 1dumA9 GLY 18 HA2 -0.15 0.02 0.24 -0.51 4.01 3.60 1dumA9 GLY 18 HA3 -0.12 0.11 0.29 -0.51 4.01 3.77 1dumA9 GLU 19 H -0.11 0.02 -1.41 -0.55 8.60 6.55 1dumA9 GLU 19 HA 0.02 0.09 0.63 -0.75 4.29 4.26 1dumA9 GLU 19 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 1dumA9 GLU 19 HB3 0.16 0.13 0.34 -0.04 1.99 2.58 1dumA9 GLU 19 HG2 0.12 -0.07 0.02 -0.04 2.34 2.37 1dumA9 GLU 19 HG3 0.16 -0.01 -0.10 -0.04 2.34 2.34 1dumA9 ILE 20 H 0.22 0.65 0.28 -0.55 8.25 8.85 1dumA9 ILE 20 HA 0.12 0.02 0.53 -0.75 4.18 4.10 1dumA9 ILE 20 HB 0.70 -0.01 0.18 -0.04 1.89 2.72 1dumA9 ILE 20 HG12 0.16 -0.01 0.05 -0.04 1.49 1.65 1dumA9 ILE 20 HG13 0.29 -0.00 0.11 -0.04 1.21 1.57 1dumA9 ILE 20 HG23 0.21 -0.01 -0.05 -0.04 0.93 1.03 1dumA9 ILE 20 HD13 0.22 -0.02 0.01 -0.04 0.88 1.05 1dumA9 MET 21 H -0.10 0.22 0.17 -0.55 8.47 8.21 1dumA9 MET 21 HA 0.01 -0.03 0.30 -0.75 4.52 4.05 1dumA9 MET 21 HB2 -0.38 -0.18 0.14 -0.04 2.15 1.70 1dumA9 MET 21 HB3 -0.17 0.02 -0.24 -0.04 2.03 1.61 1dumA9 MET 21 HG2 -0.03 -0.03 0.06 -0.04 2.63 2.60 1dumA9 MET 21 HG3 -0.15 -0.07 -0.00 -0.04 2.56 2.30 1dumA9 MET 21 HE3 -0.10 -0.01 -0.10 -0.04 2.10 1.84 1dumA9 ASN 22 H -0.03 0.11 -1.25 -0.55 8.53 6.82 1dumA9 ASN 22 HA -0.02 0.03 0.57 -0.75 4.76 4.59 1dumA9 ASN 22 HB2 -0.02 0.33 0.02 -0.04 2.88 3.17 1dumA9 ASN 22 HB3 -0.01 -0.10 -0.04 -0.04 2.79 2.60 1dumA9 ASN 22 HD21 -0.07 -0.08 -0.14 -0.04 7.03 6.70 1dumA9 ASN 22 HD22 -0.05 -0.11 -0.00 -0.04 7.74 7.53 1dumA9 SER 23 H 0.03 0.29 -0.06 -0.55 8.46 8.17 1dumA9 SER 23 HA 0.02 0.16 0.70 -0.75 4.49 4.62 1dumA9 SER 23 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 1dumA9 SER 23 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92