============================================================================= 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. TYR 14 0.840 2.745 18.923 15.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA11 ILE 2 H 0.05 0.08 -0.00 -0.55 8.25 7.83 2ktnA11 ILE 2 HA 0.03 -0.00 0.05 -0.75 4.18 3.50 2ktnA11 ILE 2 HB 0.02 0.01 0.03 -0.04 1.89 1.91 2ktnA11 ILE 2 HG12 0.05 -0.01 0.01 -0.04 1.49 1.50 2ktnA11 ILE 2 HG13 0.04 0.01 -0.00 -0.04 1.21 1.21 2ktnA11 ILE 2 HG23 0.02 0.01 0.00 -0.04 0.93 0.92 2ktnA11 ILE 2 HD13 0.08 0.00 0.00 -0.04 0.88 0.92 2ktnA11 LEU 4 H 0.01 0.13 -0.01 -0.55 8.37 7.95 2ktnA11 LEU 4 HA -0.01 -0.01 0.20 -0.75 4.35 3.78 2ktnA11 LEU 4 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2ktnA11 LEU 4 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 2ktnA11 LEU 4 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 2ktnA11 LEU 4 HD13 0.02 0.01 -0.19 -0.04 0.93 0.73 2ktnA11 LEU 4 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2ktnA11 CYS 7 H -0.03 0.18 0.10 -0.55 8.50 8.20 2ktnA11 CYS 7 HA -0.03 0.05 0.23 -0.75 4.58 4.07 2ktnA11 CYS 7 HB2 -0.05 -0.08 -0.07 -0.04 2.97 2.73 2ktnA11 CYS 7 HB3 -0.05 0.07 -0.15 -0.04 2.97 2.80 2ktnA11 ALA 8 H -0.07 0.15 0.19 -0.55 8.40 8.13 2ktnA11 ALA 8 HA -0.11 0.14 0.46 -0.75 4.34 4.07 2ktnA11 ALA 8 HB3 -0.10 0.04 0.27 -0.04 1.41 1.58 2ktnA11 ILE 9 H -0.04 -0.04 -0.74 -0.55 8.25 6.88 2ktnA11 ILE 9 HA -0.03 0.19 0.77 -0.75 4.18 4.35 2ktnA11 ILE 9 HB -0.02 -0.03 0.02 -0.04 1.89 1.83 2ktnA11 ILE 9 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.37 2ktnA11 ILE 9 HG13 -0.03 -0.12 -0.03 -0.04 1.21 1.00 2ktnA11 ILE 9 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.81 2ktnA11 ILE 9 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 2ktnA11 LEU 10 H -0.03 0.03 -0.08 -0.55 8.37 7.75 2ktnA11 LEU 10 HA -0.02 0.20 0.61 -0.75 4.35 4.40 2ktnA11 LEU 10 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 2ktnA11 LEU 10 HB3 -0.02 0.03 0.12 -0.04 1.64 1.73 2ktnA11 LEU 10 HG -0.01 -0.02 0.04 -0.04 1.64 1.62 2ktnA11 LEU 10 HD13 -0.01 0.01 0.08 -0.04 0.93 0.97 2ktnA11 LEU 10 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2ktnA11 LYS 12 H -0.01 0.14 0.02 -0.55 8.42 8.01 2ktnA11 LYS 12 HA -0.01 -0.07 0.03 -0.75 4.32 3.51 2ktnA11 LYS 12 HB2 -0.00 0.05 -0.12 -0.04 1.87 1.75 2ktnA11 LYS 12 HB3 -0.04 -0.08 -0.10 -0.04 1.79 1.53 2ktnA11 LYS 12 HG2 -0.04 -0.06 -0.04 -0.04 1.46 1.28 2ktnA11 LYS 12 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 2ktnA11 LYS 12 HD2 -0.01 -0.06 -0.26 -0.04 1.69 1.33 2ktnA11 LYS 12 HD3 0.02 0.04 -0.18 -0.04 1.68 1.52 2ktnA11 LYS 12 HE2 -0.19 -0.09 -0.15 -0.04 2.99 2.53 2ktnA11 LYS 12 HE3 -0.07 0.02 -0.15 -0.04 2.99 2.74 2ktnA11 PRO 13 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2ktnA11 PRO 13 HB2 0.01 -0.04 0.17 -0.04 2.28 2.37 2ktnA11 PRO 13 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2ktnA11 PRO 13 HG2 0.01 0.11 -0.03 -0.04 2.03 2.08 2ktnA11 PRO 13 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2ktnA11 PRO 13 HD2 -0.00 0.08 0.08 -0.04 3.68 3.79 2ktnA11 PRO 13 HD3 -0.00 0.13 0.11 -0.04 3.65 3.84 2ktnA11 LEU 14 H 0.01 0.05 0.11 -0.55 8.37 7.98 2ktnA11 LEU 14 HA 0.01 0.20 0.59 -0.75 4.35 4.40 2ktnA11 LEU 14 HB2 0.01 -0.08 0.18 -0.04 1.64 1.72 2ktnA11 LEU 14 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 2ktnA11 LEU 14 HG 0.01 0.03 -0.23 -0.04 1.64 1.41 2ktnA11 LEU 14 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 2ktnA11 LEU 14 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 2ktnA11 GLY 15 H 0.01 0.16 0.11 -0.55 8.43 8.17 2ktnA11 GLY 15 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 2ktnA11 GLY 15 HA3 0.01 0.19 0.92 -0.51 4.01 4.63 2ktnA11 ASN 16 H 0.02 0.20 0.01 -0.55 8.53 8.22 2ktnA11 ASN 16 HA 0.01 0.11 0.48 -0.75 4.76 4.61 2ktnA11 ASN 16 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 2ktnA11 ASN 16 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 2ktnA11 ASN 16 HD21 0.04 0.03 0.02 -0.04 7.03 7.09 2ktnA11 ASN 16 HD22 0.08 -0.00 -0.04 -0.04 7.74 7.73 2ktnA11 ASN 17 H 0.02 0.62 0.00 -0.55 8.53 8.62 2ktnA11 ASN 17 HA 0.04 -0.00 0.26 -0.75 4.76 4.30 2ktnA11 ASN 17 HB2 0.02 0.02 0.10 -0.04 2.88 2.97 2ktnA11 ASN 17 HB3 0.02 0.02 0.00 -0.04 2.79 2.78 2ktnA11 ASN 17 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2ktnA11 ASN 17 HD22 0.02 0.02 0.00 -0.04 7.74 7.73 2ktnA11 GLY 18 H 0.06 0.03 0.20 -0.55 8.43 8.18 2ktnA11 GLY 18 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2ktnA11 GLY 18 HA3 0.00 0.21 0.85 -0.51 4.01 4.57 2ktnA11 TYR 19 H 0.14 -0.11 0.14 -0.55 8.29 7.90 2ktnA11 TYR 19 HA 0.00 0.23 0.89 -0.75 4.56 4.93 2ktnA11 TYR 19 HB2 0.00 0.05 -0.04 -0.04 3.06 3.03 2ktnA11 TYR 19 HB3 0.00 0.04 0.03 -0.04 2.98 3.01 2ktnA11 TYR 19 HD2 0.00 0.05 0.06 -0.04 7.15 7.22 2ktnA11 TYR 19 HE2 0.00 0.01 0.01 -0.04 6.85 6.82 2ktnA11 LEU 20 H -0.15 0.26 0.18 -0.55 8.37 8.11 2ktnA11 LEU 20 HA -0.01 0.09 0.49 -0.75 4.35 4.16 2ktnA11 LEU 20 HB2 0.10 -0.05 -0.21 -0.04 1.64 1.43 2ktnA11 LEU 20 HB3 -0.00 0.11 0.04 -0.04 1.64 1.74 2ktnA11 LEU 20 HG 0.06 0.17 -0.04 -0.04 1.64 1.80 2ktnA11 LEU 20 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2ktnA11 LEU 20 HD23 0.01 -0.04 0.14 -0.04 0.89 0.96 2ktnA11 CYS 21 H -0.05 0.11 0.10 -0.55 8.50 8.11 2ktnA11 CYS 21 HA -0.15 0.07 0.59 -0.75 4.58 4.34 2ktnA11 CYS 21 HB2 -0.04 -0.07 0.16 -0.04 2.97 2.98 2ktnA11 CYS 21 HB3 -0.05 0.21 0.25 -0.04 2.97 3.34 2ktnA11 VAL 23 H -0.08 0.15 0.09 -0.55 8.24 7.85 2ktnA11 VAL 23 HA -0.01 0.03 0.22 -0.75 4.13 3.62 2ktnA11 VAL 23 HB -0.20 -0.02 -0.09 -0.04 2.12 1.78 2ktnA11 VAL 23 HG13 0.14 -0.00 0.01 -0.04 0.97 1.08 2ktnA11 VAL 23 HG23 -0.09 0.01 -0.35 -0.04 0.95 0.48 2ktnA11 LYS 25 H 0.01 0.13 0.12 -0.55 8.42 8.13 2ktnA11 LYS 25 HA 0.00 0.14 0.13 -0.75 4.32 3.84 2ktnA11 LYS 25 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 2ktnA11 LYS 25 HB3 -0.00 -0.02 -0.08 -0.04 1.79 1.64 2ktnA11 LYS 25 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2ktnA11 LYS 25 HG3 0.00 0.05 0.15 -0.04 1.46 1.61 2ktnA11 LYS 25 HD2 0.01 0.16 0.04 -0.04 1.69 1.86 2ktnA11 LYS 25 HD3 0.00 -0.08 0.02 -0.04 1.68 1.58 2ktnA11 LYS 25 HE2 0.00 0.06 0.06 -0.04 2.99 3.07 2ktnA11 LYS 25 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2ktnA11 GLU 26 H -0.01 0.20 -0.01 -0.55 8.60 8.24 2ktnA11 GLU 26 HA -0.01 0.06 0.32 -0.75 4.29 3.90 2ktnA11 GLU 26 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.08 2ktnA11 GLU 26 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 2ktnA11 GLU 26 HG2 -0.02 -0.08 0.23 -0.04 2.34 2.43 2ktnA11 GLU 26 HG3 -0.03 0.28 0.56 -0.04 2.34 3.11 2ktnA11 CYS 27 H -0.01 -0.09 -0.39 -0.55 8.50 7.46 2ktnA11 CYS 27 HA -0.01 0.27 0.81 -0.75 4.58 4.90 2ktnA11 CYS 27 HB2 -0.01 -0.04 -0.06 -0.04 2.97 2.82 2ktnA11 CYS 27 HB3 -0.01 0.03 0.02 -0.04 2.97 2.97 2ktnA11 MET 28 H -0.00 -0.11 -0.26 -0.55 8.47 7.55 2ktnA11 MET 28 HA 0.00 0.30 0.92 -0.75 4.52 5.00 2ktnA11 MET 28 HB2 0.01 -0.08 -0.02 -0.04 2.15 2.02 2ktnA11 MET 28 HB3 0.01 -0.04 0.04 -0.04 2.03 2.01 2ktnA11 MET 28 HG2 0.01 0.13 0.04 -0.04 2.63 2.77 2ktnA11 MET 28 HG3 0.01 0.02 -0.02 -0.04 2.56 2.54 2ktnA11 MET 28 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 2ktnA11 PRO 29 HA 0.00 0.12 0.46 -0.51 4.44 4.52 2ktnA11 PRO 29 HB2 0.00 0.04 0.03 -0.04 2.28 2.30 2ktnA11 PRO 29 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2ktnA11 PRO 29 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2ktnA11 PRO 29 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2ktnA11 PRO 29 HD2 0.00 0.09 0.22 -0.04 3.68 3.96 2ktnA11 PRO 29 HD3 0.00 0.25 0.01 -0.04 3.65 3.87 2ktnA11 SER 30 H 0.01 0.06 -0.43 -0.55 8.46 7.55 2ktnA11 SER 30 HA 0.01 0.15 0.44 -0.75 4.49 4.33 2ktnA11 SER 30 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2ktnA11 SER 30 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 2ktnA11 CYS 31 H 0.01 0.23 -1.09 -0.55 8.50 7.10 2ktnA11 CYS 31 HA 0.01 0.08 0.75 -0.75 4.58 4.67 2ktnA11 CYS 31 HB2 0.01 0.23 0.19 -0.04 2.97 3.36 2ktnA11 CYS 31 HB3 0.01 0.04 0.00 -0.04 2.97 2.98 2ktnA11 ASN 32 H 0.01 0.13 0.06 -0.55 8.53 8.19 2ktnA11 ASN 32 HA 0.01 0.23 0.64 -0.75 4.76 4.88 2ktnA11 ASN 32 HB2 0.01 0.01 0.03 -0.04 2.88 2.89 2ktnA11 ASN 32 HB3 0.01 0.07 -0.26 -0.04 2.79 2.57 2ktnA11 ASN 32 HD21 0.01 0.05 -0.12 -0.04 7.03 6.92 2ktnA11 ASN 32 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70