============================================================================= 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 -5.582 6.902 1.951 -99.200 -91.000 HIS 7 0.900 0.269 11.008 5.152 -99.200 -91.000 PHE 12 1.000 1.808 -0.417 5.639 -99.200 -91.000 TRP 16 1.040 1.149 -3.105 -1.530 -99.200 -91.000 TRP6 16 1.020 0.524 -4.600 -3.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dumA1 GLY 1 HA2 0.09 -0.15 0.21 -0.51 4.01 3.66 1dumA1 GLY 1 HA3 0.05 -0.00 0.18 -0.51 4.01 3.72 1dumA1 ILE 2 H 0.28 0.02 0.05 -0.55 8.25 8.06 1dumA1 ILE 2 HA 0.43 -0.22 0.45 -0.75 4.18 4.08 1dumA1 ILE 2 HB 0.09 0.38 0.16 -0.04 1.89 2.47 1dumA1 ILE 2 HG12 0.10 -0.02 -0.02 -0.04 1.49 1.51 1dumA1 ILE 2 HG13 0.11 -0.09 -0.15 -0.04 1.21 1.04 1dumA1 ILE 2 HG23 0.24 -0.04 -0.02 -0.04 0.93 1.07 1dumA1 ILE 2 HD13 0.05 0.03 -0.12 -0.04 0.88 0.80 1dumA1 GLY 3 H 0.20 -0.26 0.21 -0.55 8.43 8.03 1dumA1 GLY 3 HA2 -1.21 0.08 0.27 -0.51 4.01 2.64 1dumA1 GLY 3 HA3 -0.29 0.34 0.63 -0.51 4.01 4.19 1dumA1 LYS 4 H -0.33 -0.06 0.18 -0.55 8.42 7.66 1dumA1 LYS 4 HA -0.07 0.35 0.84 -0.75 4.32 4.67 1dumA1 LYS 4 HB2 -0.50 0.02 -0.06 -0.04 1.87 1.29 1dumA1 LYS 4 HB3 -0.16 0.13 0.02 -0.04 1.79 1.75 1dumA1 LYS 4 HG2 -0.62 -0.17 0.00 -0.04 1.46 0.63 1dumA1 LYS 4 HG3 -0.32 0.10 -0.06 -0.04 1.46 1.14 1dumA1 LYS 4 HD2 -0.17 -0.16 -0.73 -0.04 1.69 0.59 1dumA1 LYS 4 HD3 -0.12 0.13 -0.21 -0.04 1.68 1.45 1dumA1 LYS 4 HE2 -0.08 0.01 -0.08 -0.04 2.99 2.79 1dumA1 LYS 4 HE3 -0.08 0.01 -0.12 -0.04 2.99 2.75 1dumA1 TYR 5 H -0.33 -0.07 0.23 -0.55 8.29 7.56 1dumA1 TYR 5 HA 0.07 0.18 0.81 -0.75 4.56 4.86 1dumA1 TYR 5 HB2 0.05 0.07 0.08 -0.04 3.06 3.22 1dumA1 TYR 5 HB3 0.04 0.12 0.15 -0.04 2.98 3.26 1dumA1 TYR 5 HD2 0.06 -0.00 0.10 -0.04 7.15 7.27 1dumA1 TYR 5 HE2 0.03 0.01 0.05 -0.04 6.85 6.90 1dumA1 LEU 6 H 0.26 -0.02 -0.09 -0.55 8.37 7.97 1dumA1 LEU 6 HA -0.12 0.25 0.89 -0.75 4.35 4.62 1dumA1 LEU 6 HB2 -0.72 0.05 0.02 -0.04 1.64 0.95 1dumA1 LEU 6 HB3 -0.25 0.10 0.14 -0.04 1.64 1.60 1dumA1 LEU 6 HG 0.18 -0.17 -0.04 -0.04 1.64 1.56 1dumA1 LEU 6 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 1dumA1 LEU 6 HD23 0.07 0.02 -0.31 -0.04 0.89 0.63 1dumA1 HIS 7 H 0.06 -0.18 -0.49 -0.55 8.41 7.26 1dumA1 HIS 7 HA -0.05 0.20 0.57 -0.75 4.63 4.60 1dumA1 HIS 7 HB2 -0.05 0.30 0.07 -0.04 3.26 3.55 1dumA1 HIS 7 HB3 -0.03 0.05 0.14 -0.04 3.20 3.31 1dumA1 HIS 7 HD2 -0.01 0.06 -0.04 -0.04 6.97 6.93 1dumA1 HIS 7 HE1 0.06 -0.04 -0.09 -0.04 7.75 7.63 1dumA1 SER 8 H -0.04 -0.24 -0.15 -0.55 8.46 7.48 1dumA1 SER 8 HA -0.28 0.13 0.52 -0.75 4.49 4.10 1dumA1 SER 8 HB2 -0.01 -0.13 -0.08 -0.04 3.95 3.69 1dumA1 SER 8 HB3 0.09 0.01 0.02 -0.04 3.93 4.02 1dumA1 ALA 9 H -0.02 0.33 0.27 -0.55 8.40 8.43 1dumA1 ALA 9 HA 0.22 0.09 0.50 -0.75 4.34 4.40 1dumA1 ALA 9 HB3 0.16 0.07 0.27 -0.04 1.41 1.86 1dumA1 LYS 10 H 0.00 0.22 -0.01 -0.55 8.42 8.08 1dumA1 LYS 10 HA 0.05 0.07 0.32 -0.75 4.32 4.01 1dumA1 LYS 10 HB2 -0.06 -0.08 -0.01 -0.04 1.87 1.68 1dumA1 LYS 10 HB3 -0.05 0.08 -0.12 -0.04 1.79 1.66 1dumA1 LYS 10 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1dumA1 LYS 10 HG3 -0.00 0.04 0.09 -0.04 1.46 1.54 1dumA1 LYS 10 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1dumA1 LYS 10 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.58 1dumA1 LYS 10 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.86 1dumA1 LYS 10 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1dumA1 LYS 11 H -0.19 0.01 -0.54 -0.55 8.42 7.14 1dumA1 LYS 11 HA -0.11 0.05 0.30 -0.75 4.32 3.80 1dumA1 LYS 11 HB2 -0.68 0.14 0.08 -0.04 1.87 1.36 1dumA1 LYS 11 HB3 -0.41 0.03 0.02 -0.04 1.79 1.38 1dumA1 LYS 11 HG2 -0.15 -0.06 -0.05 -0.04 1.46 1.16 1dumA1 LYS 11 HG3 -0.20 0.06 -0.04 -0.04 1.46 1.23 1dumA1 LYS 11 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 1dumA1 LYS 11 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 1dumA1 LYS 11 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1dumA1 LYS 11 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.87 1dumA1 PHE 12 H -0.83 0.45 0.05 -0.55 8.34 7.45 1dumA1 PHE 12 HA 0.13 -0.04 0.52 -0.75 4.62 4.47 1dumA1 PHE 12 HB2 0.27 0.08 0.14 -0.04 3.15 3.60 1dumA1 PHE 12 HB3 0.28 -0.07 0.15 -0.04 3.06 3.38 1dumA1 PHE 12 HD2 0.07 -0.07 0.02 -0.04 7.28 7.26 1dumA1 PHE 12 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 1dumA1 PHE 12 HZ 0.02 0.00 0.04 -0.04 7.32 7.34 1dumA1 GLY 13 H 0.24 1.05 -0.23 -0.55 8.43 8.94 1dumA1 GLY 13 HA2 0.55 -0.08 0.32 -0.51 4.01 4.29 1dumA1 GLY 13 HA3 0.19 -0.00 0.29 -0.51 4.01 3.97 1dumA1 LYS 14 H 0.00 0.61 -0.41 -0.55 8.42 8.07 1dumA1 LYS 14 HA -0.17 0.09 0.76 -0.75 4.32 4.24 1dumA1 LYS 14 HB2 -0.04 0.08 0.09 -0.04 1.87 1.96 1dumA1 LYS 14 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 1dumA1 LYS 14 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.40 1dumA1 LYS 14 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1dumA1 LYS 14 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1dumA1 LYS 14 HD3 -0.06 0.00 0.02 -0.04 1.68 1.59 1dumA1 LYS 14 HE2 -0.10 0.13 -0.25 -0.04 2.99 2.74 1dumA1 LYS 14 HE3 -0.03 -0.05 -0.17 -0.04 2.99 2.70 1dumA1 ALA 15 H 0.04 0.26 0.12 -0.55 8.40 8.27 1dumA1 ALA 15 HA -0.02 0.16 0.74 -0.75 4.34 4.46 1dumA1 ALA 15 HB3 0.15 0.00 0.07 -0.04 1.41 1.59 1dumA1 TRP 16 H 0.27 0.56 0.35 -0.55 7.97 8.60 1dumA1 TRP 16 HA 0.03 0.05 0.43 -0.75 4.62 4.38 1dumA1 TRP 16 HB2 0.03 -0.01 0.07 -0.04 3.23 3.28 1dumA1 TRP 16 HB3 0.14 -0.07 0.11 -0.04 3.23 3.37 1dumA1 TRP 16 HD1 0.15 -0.13 -0.85 -0.04 7.22 6.35 1dumA1 TRP 16 HE1 0.06 -0.02 0.00 -0.04 10.20 10.20 1dumA1 TRP 16 HE3 0.02 -0.11 -0.34 -0.04 7.59 7.12 1dumA1 TRP 16 HZ2 0.03 0.02 -0.00 -0.04 7.44 7.44 1dumA1 TRP 16 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 1dumA1 TRP 16 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 1dumA1 VAL 17 H -1.50 0.38 -0.32 -0.55 8.24 6.24 1dumA1 VAL 17 HA -2.03 -0.05 0.47 -0.75 4.13 1.77 1dumA1 VAL 17 HB -1.63 0.22 0.16 -0.04 2.12 0.83 1dumA1 VAL 17 HG13 -0.42 0.01 -0.10 -0.04 0.97 0.42 1dumA1 VAL 17 HG23 -0.70 -0.01 0.04 -0.04 0.95 0.24 1dumA1 GLY 18 H -0.35 0.27 -0.38 -0.55 8.43 7.41 1dumA1 GLY 18 HA2 -0.14 0.02 0.26 -0.51 4.01 3.64 1dumA1 GLY 18 HA3 -0.11 0.08 0.29 -0.51 4.01 3.76 1dumA1 GLU 19 H -0.08 0.08 -1.30 -0.55 8.60 6.75 1dumA1 GLU 19 HA 0.03 0.09 0.65 -0.75 4.29 4.30 1dumA1 GLU 19 HB2 0.08 -0.03 0.05 -0.04 2.09 2.14 1dumA1 GLU 19 HB3 0.18 0.12 0.35 -0.04 1.99 2.59 1dumA1 GLU 19 HG2 0.12 -0.08 0.02 -0.04 2.34 2.36 1dumA1 GLU 19 HG3 0.16 0.02 -0.15 -0.04 2.34 2.32 1dumA1 ILE 20 H 0.27 0.67 0.29 -0.55 8.25 8.93 1dumA1 ILE 20 HA 0.13 0.10 0.56 -0.75 4.18 4.22 1dumA1 ILE 20 HB 0.75 -0.02 0.16 -0.04 1.89 2.74 1dumA1 ILE 20 HG12 0.14 0.02 0.04 -0.04 1.49 1.64 1dumA1 ILE 20 HG13 0.26 -0.02 0.08 -0.04 1.21 1.48 1dumA1 ILE 20 HG23 0.20 -0.01 -0.04 -0.04 0.93 1.04 1dumA1 ILE 20 HD13 0.12 -0.01 0.01 -0.04 0.88 0.95 1dumA1 MET 21 H -0.01 0.24 0.20 -0.55 8.47 8.36 1dumA1 MET 21 HA 0.05 -0.02 0.34 -0.75 4.52 4.13 1dumA1 MET 21 HB2 -0.35 -0.18 0.19 -0.04 2.15 1.77 1dumA1 MET 21 HB3 -0.16 0.02 -0.22 -0.04 2.03 1.62 1dumA1 MET 21 HG2 0.01 -0.04 0.05 -0.04 2.63 2.61 1dumA1 MET 21 HG3 -0.12 -0.05 -0.00 -0.04 2.56 2.35 1dumA1 MET 21 HE3 -0.07 -0.01 -0.06 -0.04 2.10 1.92 1dumA1 ASN 22 H -0.02 0.15 -1.01 -0.55 8.53 7.11 1dumA1 ASN 22 HA -0.02 0.01 0.50 -0.75 4.76 4.50 1dumA1 ASN 22 HB2 -0.03 0.00 0.11 -0.04 2.88 2.92 1dumA1 ASN 22 HB3 -0.00 0.16 0.05 -0.04 2.79 2.96 1dumA1 ASN 22 HD21 -0.00 0.08 0.05 -0.04 7.03 7.11 1dumA1 ASN 22 HD22 -0.00 -0.10 0.00 -0.04 7.74 7.59 1dumA1 SER 23 H 0.03 0.29 -0.27 -0.55 8.46 7.97 1dumA1 SER 23 HA 0.02 0.13 0.50 -0.75 4.49 4.39 1dumA1 SER 23 HB2 0.03 -0.02 0.06 -0.04 3.95 3.97 1dumA1 SER 23 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91