============================================================================= 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 -1.558 20.398 10.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA12 ILE 2 H 0.01 0.14 -0.01 -0.55 8.25 7.84 2ktnA12 ILE 2 HA 0.01 -0.01 0.08 -0.75 4.18 3.50 2ktnA12 ILE 2 HB 0.01 0.00 0.00 -0.04 1.89 1.86 2ktnA12 ILE 2 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 2ktnA12 ILE 2 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 2ktnA12 ILE 2 HG23 0.01 -0.00 0.00 -0.04 0.93 0.90 2ktnA12 ILE 2 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 2ktnA12 LEU 4 H 0.01 0.14 -0.01 -0.55 8.37 7.96 2ktnA12 LEU 4 HA -0.00 0.03 0.12 -0.75 4.35 3.74 2ktnA12 LEU 4 HB2 0.00 -0.01 0.06 -0.04 1.64 1.66 2ktnA12 LEU 4 HB3 0.00 0.00 0.05 -0.04 1.64 1.65 2ktnA12 LEU 4 HG -0.00 0.03 -0.01 -0.04 1.64 1.62 2ktnA12 LEU 4 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2ktnA12 LEU 4 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2ktnA12 CYS 7 H 0.01 0.17 0.08 -0.55 8.50 8.20 2ktnA12 CYS 7 HA 0.02 0.02 0.20 -0.75 4.58 4.06 2ktnA12 CYS 7 HB2 0.03 0.04 -0.10 -0.04 2.97 2.90 2ktnA12 CYS 7 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 2ktnA12 ALA 8 H 0.00 0.09 0.11 -0.55 8.40 8.05 2ktnA12 ALA 8 HA -0.03 0.12 0.34 -0.75 4.34 4.01 2ktnA12 ALA 8 HB3 -0.02 -0.03 0.17 -0.04 1.41 1.49 2ktnA12 ILE 9 H -0.01 -0.02 -0.45 -0.55 8.25 7.22 2ktnA12 ILE 9 HA -0.04 0.20 0.80 -0.75 4.18 4.38 2ktnA12 ILE 9 HB -0.01 -0.02 0.03 -0.04 1.89 1.84 2ktnA12 ILE 9 HG12 -0.02 -0.02 -0.10 -0.04 1.49 1.31 2ktnA12 ILE 9 HG13 -0.01 -0.07 -0.02 -0.04 1.21 1.07 2ktnA12 ILE 9 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 2ktnA12 ILE 9 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.79 2ktnA12 LEU 10 H -0.00 0.02 -0.14 -0.55 8.37 7.70 2ktnA12 LEU 10 HA -0.00 0.20 0.61 -0.75 4.35 4.41 2ktnA12 LEU 10 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 2ktnA12 LEU 10 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2ktnA12 LEU 10 HG 0.00 0.00 0.02 -0.04 1.64 1.63 2ktnA12 LEU 10 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2ktnA12 LEU 10 HD23 0.01 0.01 0.09 -0.04 0.89 0.97 2ktnA12 LYS 12 H 0.41 0.12 0.06 -0.55 8.42 8.45 2ktnA12 LYS 12 HA 0.08 -0.03 0.37 -0.75 4.32 3.99 2ktnA12 LYS 12 HB2 0.06 0.09 -0.07 -0.04 1.87 1.91 2ktnA12 LYS 12 HB3 0.08 -0.04 -0.21 -0.04 1.79 1.58 2ktnA12 LYS 12 HG2 0.18 0.08 -0.15 -0.04 1.46 1.52 2ktnA12 LYS 12 HG3 0.30 -0.07 -0.19 -0.04 1.46 1.46 2ktnA12 LYS 12 HD2 0.07 0.06 -0.17 -0.04 1.69 1.60 2ktnA12 LYS 12 HD3 0.07 -0.12 -0.26 -0.04 1.68 1.33 2ktnA12 LYS 12 HE2 0.16 -0.02 -0.24 -0.04 2.99 2.85 2ktnA12 LYS 12 HE3 0.07 0.03 -0.21 -0.04 2.99 2.83 2ktnA12 PRO 13 HA -0.11 -0.03 0.47 -0.51 4.44 4.26 2ktnA12 PRO 13 HB2 -0.04 0.11 0.00 -0.04 2.28 2.30 2ktnA12 PRO 13 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 2ktnA12 PRO 13 HG2 -0.01 0.10 0.08 -0.04 2.03 2.15 2ktnA12 PRO 13 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2ktnA12 PRO 13 HD2 0.02 0.11 0.17 -0.04 3.68 3.93 2ktnA12 PRO 13 HD3 0.02 0.11 0.17 -0.04 3.65 3.91 2ktnA12 LEU 14 H -0.17 0.04 0.14 -0.55 8.37 7.83 2ktnA12 LEU 14 HA -0.16 0.11 0.28 -0.75 4.35 3.83 2ktnA12 LEU 14 HB2 -0.18 0.05 0.17 -0.04 1.64 1.65 2ktnA12 LEU 14 HB3 -0.09 0.06 0.08 -0.04 1.64 1.66 2ktnA12 LEU 14 HG -0.08 -0.17 0.15 -0.04 1.64 1.50 2ktnA12 LEU 14 HD13 -0.16 0.03 0.04 -0.04 0.93 0.80 2ktnA12 LEU 14 HD23 -0.05 0.03 0.10 -0.04 0.89 0.93 2ktnA12 GLY 15 H -0.05 -0.16 0.18 -0.55 8.43 7.85 2ktnA12 GLY 15 HA2 -0.03 0.01 0.27 -0.51 4.01 3.76 2ktnA12 GLY 15 HA3 -0.02 0.31 0.85 -0.51 4.01 4.64 2ktnA12 ASN 16 H -0.03 -0.27 0.14 -0.55 8.53 7.82 2ktnA12 ASN 16 HA -0.01 0.15 0.52 -0.75 4.76 4.67 2ktnA12 ASN 16 HB2 -0.00 0.10 -0.27 -0.04 2.88 2.66 2ktnA12 ASN 16 HB3 0.01 0.05 -0.16 -0.04 2.79 2.65 2ktnA12 ASN 16 HD21 0.00 0.05 0.07 -0.04 7.03 7.10 2ktnA12 ASN 16 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 2ktnA12 ASN 17 H -0.02 -0.20 0.12 -0.55 8.53 7.89 2ktnA12 ASN 17 HA -0.01 -0.11 0.42 -0.75 4.76 4.30 2ktnA12 ASN 17 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2ktnA12 ASN 17 HB3 -0.00 0.06 -0.30 -0.04 2.79 2.51 2ktnA12 ASN 17 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 2ktnA12 ASN 17 HD22 0.00 -0.02 0.02 -0.04 7.74 7.71 2ktnA12 GLY 18 H 0.00 -0.07 0.02 -0.55 8.43 7.83 2ktnA12 GLY 18 HA2 0.05 -0.07 0.37 -0.51 4.01 3.84 2ktnA12 GLY 18 HA3 0.03 0.33 0.96 -0.51 4.01 4.82 2ktnA12 TYR 19 H 0.14 0.00 0.12 -0.55 8.29 8.00 2ktnA12 TYR 19 HA 0.00 0.10 0.27 -0.75 4.56 4.18 2ktnA12 TYR 19 HB2 0.00 -0.02 0.17 -0.04 3.06 3.17 2ktnA12 TYR 19 HB3 0.00 0.02 0.10 -0.04 2.98 3.06 2ktnA12 TYR 19 HD2 0.00 0.09 0.05 -0.04 7.15 7.25 2ktnA12 TYR 19 HE2 0.00 0.06 0.03 -0.04 6.85 6.90 2ktnA12 LEU 20 H -0.16 -0.03 0.15 -0.55 8.37 7.79 2ktnA12 LEU 20 HA -0.02 0.10 0.37 -0.75 4.35 4.04 2ktnA12 LEU 20 HB2 0.09 0.07 -0.45 -0.04 1.64 1.31 2ktnA12 LEU 20 HB3 0.01 -0.11 0.09 -0.04 1.64 1.59 2ktnA12 LEU 20 HG 0.03 0.17 0.16 -0.04 1.64 1.95 2ktnA12 LEU 20 HD13 0.02 -0.03 0.11 -0.04 0.93 0.99 2ktnA12 LEU 20 HD23 -0.01 -0.04 0.09 -0.04 0.89 0.89 2ktnA12 CYS 21 H -0.59 -0.11 0.13 -0.55 8.50 7.38 2ktnA12 CYS 21 HA -0.25 0.48 0.61 -0.75 4.58 4.67 2ktnA12 CYS 21 HB2 -1.18 -0.12 0.16 -0.04 2.97 1.79 2ktnA12 CYS 21 HB3 -0.33 0.03 0.14 -0.04 2.97 2.77 2ktnA12 VAL 23 H -0.07 0.30 0.16 -0.55 8.24 8.08 2ktnA12 VAL 23 HA -0.03 -0.01 0.17 -0.75 4.13 3.50 2ktnA12 VAL 23 HB -0.04 -0.03 -0.21 -0.04 2.12 1.81 2ktnA12 VAL 23 HG13 -0.02 -0.03 -0.03 -0.04 0.97 0.85 2ktnA12 VAL 23 HG23 -0.05 0.04 -0.41 -0.04 0.95 0.49 2ktnA12 LYS 25 H -0.01 0.12 0.13 -0.55 8.42 8.11 2ktnA12 LYS 25 HA -0.01 0.11 0.13 -0.75 4.32 3.79 2ktnA12 LYS 25 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 2ktnA12 LYS 25 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.65 2ktnA12 LYS 25 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 2ktnA12 LYS 25 HG3 -0.01 0.01 0.15 -0.04 1.46 1.58 2ktnA12 LYS 25 HD2 -0.00 0.23 0.09 -0.04 1.69 1.96 2ktnA12 LYS 25 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2ktnA12 LYS 25 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 2ktnA12 LYS 25 HE3 -0.00 -0.01 0.06 -0.04 2.99 3.00 2ktnA12 GLU 26 H -0.02 0.24 -0.21 -0.55 8.60 8.07 2ktnA12 GLU 26 HA -0.01 0.06 0.32 -0.75 4.29 3.90 2ktnA12 GLU 26 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.03 2ktnA12 GLU 26 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 2ktnA12 GLU 26 HG2 -0.02 -0.09 0.19 -0.04 2.34 2.38 2ktnA12 GLU 26 HG3 -0.02 0.18 0.51 -0.04 2.34 2.97 2ktnA12 CYS 27 H -0.02 -0.08 -0.36 -0.55 8.50 7.49 2ktnA12 CYS 27 HA -0.02 0.26 0.82 -0.75 4.58 4.88 2ktnA12 CYS 27 HB2 -0.03 -0.04 -0.04 -0.04 2.97 2.82 2ktnA12 CYS 27 HB3 -0.02 0.01 0.02 -0.04 2.97 2.94 2ktnA12 MET 28 H -0.02 -0.08 -0.23 -0.55 8.47 7.60 2ktnA12 MET 28 HA -0.01 0.29 0.93 -0.75 4.52 4.98 2ktnA12 MET 28 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 2ktnA12 MET 28 HB3 -0.01 0.04 0.05 -0.04 2.03 2.07 2ktnA12 MET 28 HG2 -0.02 -0.21 -0.08 -0.04 2.63 2.29 2ktnA12 MET 28 HG3 -0.01 0.03 -0.02 -0.04 2.56 2.51 2ktnA12 MET 28 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2ktnA12 PRO 29 HA -0.01 0.14 0.46 -0.51 4.44 4.53 2ktnA12 PRO 29 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2ktnA12 PRO 29 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2ktnA12 PRO 29 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 2ktnA12 PRO 29 HG3 -0.01 0.07 0.04 -0.04 2.03 2.10 2ktnA12 PRO 29 HD2 -0.01 0.08 0.22 -0.04 3.68 3.94 2ktnA12 PRO 29 HD3 -0.01 0.26 0.01 -0.04 3.65 3.87 2ktnA12 SER 30 H -0.01 0.06 -0.44 -0.55 8.46 7.53 2ktnA12 SER 30 HA -0.00 0.15 0.43 -0.75 4.49 4.31 2ktnA12 SER 30 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.96 2ktnA12 SER 30 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.93 2ktnA12 CYS 31 H -0.01 0.25 -1.12 -0.55 8.50 7.08 2ktnA12 CYS 31 HA -0.01 0.04 0.75 -0.75 4.58 4.61 2ktnA12 CYS 31 HB2 -0.01 0.24 0.20 -0.04 2.97 3.36 2ktnA12 CYS 31 HB3 -0.01 0.08 0.06 -0.04 2.97 3.07 2ktnA12 ASN 32 H -0.00 0.13 0.05 -0.55 8.53 8.17 2ktnA12 ASN 32 HA -0.00 0.24 0.57 -0.75 4.76 4.81 2ktnA12 ASN 32 HB2 -0.00 0.01 0.05 -0.04 2.88 2.90 2ktnA12 ASN 32 HB3 -0.00 0.04 -0.05 -0.04 2.79 2.74 2ktnA12 ASN 32 HD21 -0.00 0.07 0.01 -0.04 7.03 7.06 2ktnA12 ASN 32 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73