============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 24 0.900 -33.059 -10.254 -17.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wcoN1 ILE 1 HA 0.00 0.02 0.01 -0.75 4.18 3.46 1wcoN1 ILE 1 HB 0.00 -0.04 -0.01 -0.04 1.89 1.80 1wcoN1 ILE 1 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 1wcoN1 ILE 1 HG13 0.00 -0.09 -0.06 -0.04 1.21 1.02 1wcoN1 ILE 1 HG23 0.00 0.00 0.02 -0.04 0.93 0.90 1wcoN1 ILE 1 HD13 0.00 0.04 -0.14 -0.04 0.88 0.73 1wcoN1 ILE 4 H 0.00 0.10 0.03 -0.55 8.25 7.83 1wcoN1 ILE 4 HA 0.00 0.01 0.08 -0.75 4.18 3.52 1wcoN1 ILE 4 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 1wcoN1 ILE 4 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 1wcoN1 ILE 4 HG13 0.00 0.01 -0.03 -0.04 1.21 1.15 1wcoN1 ILE 4 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 1wcoN1 ILE 4 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.83 1wcoN1 LEU 6 H 0.00 0.13 -0.00 -0.55 8.37 7.95 1wcoN1 LEU 6 HA 0.00 -0.00 0.18 -0.75 4.35 3.77 1wcoN1 LEU 6 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 1wcoN1 LEU 6 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 1wcoN1 LEU 6 HG 0.00 0.01 0.07 -0.04 1.64 1.68 1wcoN1 LEU 6 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 1wcoN1 LEU 6 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1wcoN1 CYS 7 H 0.00 0.17 -0.09 -0.55 8.50 8.03 1wcoN1 CYS 7 HA 0.00 0.10 0.25 -0.75 4.58 4.17 1wcoN1 CYS 7 HB2 0.00 0.01 0.06 -0.04 2.97 3.00 1wcoN1 CYS 7 HB3 0.00 0.08 0.03 -0.04 2.97 3.04 1wcoN1 PRO 9 HA 0.00 0.00 0.28 -0.51 4.44 4.21 1wcoN1 PRO 9 HB2 0.00 0.02 -0.02 -0.04 2.28 2.23 1wcoN1 PRO 9 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1wcoN1 PRO 9 HG2 0.00 0.07 0.14 -0.04 2.03 2.20 1wcoN1 PRO 9 HG3 0.00 -0.00 -0.03 -0.04 2.03 1.95 1wcoN1 PRO 9 HD2 0.00 0.16 -0.85 -0.04 3.68 2.95 1wcoN1 PRO 9 HD3 0.00 0.04 -0.44 -0.04 3.65 3.21 1wcoN1 GLY 10 H 0.00 0.34 0.23 -0.55 8.43 8.46 1wcoN1 GLY 10 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 1wcoN1 GLY 10 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 1wcoN1 CYS 11 H 0.00 0.08 -0.44 -0.55 8.50 7.59 1wcoN1 CYS 11 HA 0.00 0.14 0.39 -0.75 4.58 4.36 1wcoN1 CYS 11 HB2 0.00 0.00 -0.13 -0.04 2.97 2.80 1wcoN1 CYS 11 HB3 0.00 0.05 0.00 -0.04 2.97 2.98 1wcoN1 LYS 12 H 0.00 0.27 -0.43 -0.55 8.42 7.70 1wcoN1 LYS 12 HA 0.00 0.23 0.62 -0.75 4.32 4.42 1wcoN1 LYS 12 HB2 0.00 -0.06 0.07 -0.04 1.87 1.83 1wcoN1 LYS 12 HB3 0.00 0.16 -0.07 -0.04 1.79 1.84 1wcoN1 LYS 12 HG2 0.00 -0.11 -0.19 -0.04 1.46 1.12 1wcoN1 LYS 12 HG3 0.00 0.02 -0.06 -0.04 1.46 1.38 1wcoN1 LYS 12 HD2 0.00 0.19 -0.58 -0.04 1.69 1.26 1wcoN1 LYS 12 HD3 0.00 -0.01 -0.18 -0.04 1.68 1.45 1wcoN1 LYS 12 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1wcoN1 LYS 12 HE3 0.00 0.12 -0.01 -0.04 2.99 3.06 1wcoN1 GLY 14 H 0.00 -0.01 0.09 -0.55 8.43 7.96 1wcoN1 GLY 14 HA2 0.00 -0.00 0.27 -0.51 4.01 3.76 1wcoN1 GLY 14 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 1wcoN1 ALA 15 H 0.00 0.24 0.03 -0.55 8.40 8.13 1wcoN1 ALA 15 HA 0.00 0.12 0.40 -0.75 4.34 4.10 1wcoN1 ALA 15 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1wcoN1 LEU 16 H 0.00 0.17 -1.44 -0.55 8.37 6.56 1wcoN1 LEU 16 HA 0.00 0.23 0.76 -0.75 4.35 4.59 1wcoN1 LEU 16 HB2 0.00 -0.00 -0.06 -0.04 1.64 1.54 1wcoN1 LEU 16 HB3 0.00 0.06 0.08 -0.04 1.64 1.73 1wcoN1 LEU 16 HG 0.00 -0.30 -0.41 -0.04 1.64 0.89 1wcoN1 LEU 16 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1wcoN1 LEU 16 HD23 0.00 0.05 -0.21 -0.04 0.89 0.69 1wcoN1 MET 17 H 0.00 0.13 0.01 -0.55 8.47 8.07 1wcoN1 MET 17 HA 0.00 0.13 0.50 -0.75 4.52 4.40 1wcoN1 MET 17 HB2 0.00 0.08 -0.33 -0.04 2.15 1.86 1wcoN1 MET 17 HB3 0.00 -0.33 0.13 -0.04 2.03 1.79 1wcoN1 MET 17 HG2 0.00 0.14 0.21 -0.04 2.63 2.94 1wcoN1 MET 17 HG3 0.00 -0.04 0.07 -0.04 2.56 2.55 1wcoN1 MET 17 HE3 0.00 0.02 0.04 -0.04 2.10 2.12 1wcoN1 GLY 18 H 0.00 0.54 0.49 -0.55 8.43 8.91 1wcoN1 GLY 18 HA2 0.00 0.21 0.80 -0.51 4.01 4.51 1wcoN1 GLY 18 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1wcoN1 CYS 19 H 0.00 0.07 0.06 -0.55 8.50 8.09 1wcoN1 CYS 19 HA 0.00 0.05 0.26 -0.75 4.58 4.14 1wcoN1 CYS 19 HB2 0.00 0.22 0.00 -0.04 2.97 3.15 1wcoN1 CYS 19 HB3 0.00 -0.02 0.15 -0.04 2.97 3.05 1wcoN1 ASN 20 H 0.00 0.09 -0.13 -0.55 8.53 7.95 1wcoN1 ASN 20 HA 0.00 0.04 0.29 -0.75 4.76 4.34 1wcoN1 ASN 20 HB2 0.00 -0.04 -0.30 -0.04 2.88 2.50 1wcoN1 ASN 20 HB3 0.00 -0.01 0.15 -0.04 2.79 2.90 1wcoN1 ASN 20 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1wcoN1 ASN 20 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 1wcoN1 MET 21 H 0.00 0.71 0.04 -0.55 8.47 8.68 1wcoN1 MET 21 HA 0.00 0.05 0.25 -0.75 4.52 4.06 1wcoN1 MET 21 HB2 0.00 0.17 -0.35 -0.04 2.15 1.92 1wcoN1 MET 21 HB3 0.00 -0.06 0.16 -0.04 2.03 2.09 1wcoN1 MET 21 HG2 0.00 -0.03 0.00 -0.04 2.63 2.57 1wcoN1 MET 21 HG3 0.00 0.14 -0.29 -0.04 2.56 2.37 1wcoN1 MET 21 HE3 0.00 -0.02 0.04 -0.04 2.10 2.08 1wcoN1 LYS 22 H 0.00 0.08 -0.13 -0.55 8.42 7.82 1wcoN1 LYS 22 HA 0.00 0.21 0.46 -0.75 4.32 4.24 1wcoN1 LYS 22 HB2 0.00 0.00 0.07 -0.04 1.87 1.90 1wcoN1 LYS 22 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 1wcoN1 LYS 22 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1wcoN1 LYS 22 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1wcoN1 LYS 22 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1wcoN1 LYS 22 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1wcoN1 LYS 22 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1wcoN1 LYS 22 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1wcoN1 ALA 24 H 0.00 0.20 -0.00 -0.55 8.40 8.06 1wcoN1 ALA 24 HA 0.00 0.02 0.15 -0.75 4.34 3.76 1wcoN1 ALA 24 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1wcoN1 CYS 26 H 0.00 0.19 0.11 -0.55 8.50 8.26 1wcoN1 CYS 26 HA 0.00 0.04 0.34 -0.75 4.58 4.21 1wcoN1 CYS 26 HB2 0.00 0.03 -0.08 -0.04 2.97 2.88 1wcoN1 CYS 26 HB3 0.00 0.01 -0.03 -0.04 2.97 2.92 1wcoN1 ASN 27 H 0.01 0.08 0.12 -0.55 8.53 8.20 1wcoN1 ASN 27 HA 0.01 0.24 0.74 -0.75 4.76 5.00 1wcoN1 ASN 27 HB2 0.01 0.03 0.17 -0.04 2.88 3.04 1wcoN1 ASN 27 HB3 0.01 0.00 0.05 -0.04 2.79 2.81 1wcoN1 ASN 27 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1wcoN1 ASN 27 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1wcoN1 CYS 28 H 0.01 0.08 -0.52 -0.55 8.50 7.52 1wcoN1 CYS 28 HA 0.01 0.07 0.48 -0.75 4.58 4.39 1wcoN1 CYS 28 HB2 0.01 0.05 -0.03 -0.04 2.97 2.96 1wcoN1 CYS 28 HB3 0.02 0.01 -0.13 -0.04 2.97 2.83 1wcoN1 SER 29 H 0.02 0.13 0.08 -0.55 8.46 8.15 1wcoN1 SER 29 HA 0.07 0.19 0.50 -0.75 4.49 4.50 1wcoN1 SER 29 HB2 0.02 -0.03 0.20 -0.04 3.95 4.10 1wcoN1 SER 29 HB3 0.09 0.02 0.09 -0.04 3.93 4.10 1wcoN1 ILE 30 H 0.06 0.55 -0.32 -0.55 8.25 7.99 1wcoN1 ILE 30 HA 0.07 0.03 0.55 -0.75 4.18 4.07 1wcoN1 ILE 30 HB 0.03 0.03 0.06 -0.04 1.89 1.97 1wcoN1 ILE 30 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.37 1wcoN1 ILE 30 HG13 0.03 -0.05 -0.23 -0.04 1.21 0.91 1wcoN1 ILE 30 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1wcoN1 ILE 30 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84 1wcoN1 HIS 31 H 0.15 0.13 0.20 -0.55 8.41 8.35 1wcoN1 HIS 31 HA 0.00 0.20 0.79 -0.75 4.63 4.87 1wcoN1 HIS 31 HB2 0.00 -0.01 0.09 -0.04 3.26 3.30 1wcoN1 HIS 31 HB3 0.00 -0.07 -0.10 -0.04 3.20 2.98 1wcoN1 HIS 31 HD2 0.00 0.03 -0.56 -0.04 6.97 6.40 1wcoN1 HIS 31 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1wcoN1 VAL 32 H -0.03 0.23 -0.01 -0.55 8.24 7.89 1wcoN1 VAL 32 HA 0.03 0.26 0.77 -0.75 4.13 4.44 1wcoN1 VAL 32 HB -0.00 0.02 0.11 -0.04 2.12 2.21 1wcoN1 VAL 32 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 1wcoN1 VAL 32 HG23 -0.04 0.01 0.07 -0.04 0.95 0.95 1wcoN1 LYS 34 H 0.06 0.14 -0.04 -0.55 8.42 8.02 1wcoN1 LYS 34 HA 0.06 -0.01 0.08 -0.75 4.32 3.70 1wcoN1 LYS 34 HB2 0.05 0.04 0.15 -0.04 1.87 2.06 1wcoN1 LYS 34 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 1wcoN1 LYS 34 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1wcoN1 LYS 34 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 1wcoN1 LYS 34 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1wcoN1 LYS 34 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1wcoN1 LYS 34 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1wcoN1 LYS 34 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96