============================================================================= 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 0.242 7.716 9.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA13 ILE 2 H -0.01 0.11 -0.00 -0.55 8.25 7.80 2ktnA13 ILE 2 HA -0.02 0.02 0.07 -0.75 4.18 3.50 2ktnA13 ILE 2 HB -0.01 0.00 0.03 -0.04 1.89 1.87 2ktnA13 ILE 2 HG12 -0.01 0.01 0.01 -0.04 1.49 1.46 2ktnA13 ILE 2 HG13 -0.01 -0.00 0.01 -0.04 1.21 1.17 2ktnA13 ILE 2 HG23 -0.01 0.00 0.01 -0.04 0.93 0.90 2ktnA13 ILE 2 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 2ktnA13 LEU 4 H -0.04 0.12 -0.02 -0.55 8.37 7.88 2ktnA13 LEU 4 HA -0.04 0.03 0.10 -0.75 4.35 3.68 2ktnA13 LEU 4 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.60 2ktnA13 LEU 4 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 2ktnA13 LEU 4 HG -0.03 0.01 0.00 -0.04 1.64 1.58 2ktnA13 LEU 4 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 2ktnA13 LEU 4 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2ktnA13 CYS 7 H -0.02 0.23 0.08 -0.55 8.50 8.24 2ktnA13 CYS 7 HA -0.02 0.00 0.20 -0.75 4.58 4.02 2ktnA13 CYS 7 HB2 -0.02 0.00 0.08 -0.04 2.97 2.99 2ktnA13 CYS 7 HB3 -0.02 0.04 0.03 -0.04 2.97 2.98 2ktnA13 ALA 8 H -0.03 0.10 0.22 -0.55 8.40 8.15 2ktnA13 ALA 8 HA -0.03 0.18 0.80 -0.75 4.34 4.53 2ktnA13 ALA 8 HB3 -0.07 0.04 -0.09 -0.04 1.41 1.25 2ktnA13 ILE 9 H -0.02 -0.10 0.15 -0.55 8.25 7.73 2ktnA13 ILE 9 HA -0.01 0.26 0.78 -0.75 4.18 4.46 2ktnA13 ILE 9 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 2ktnA13 ILE 9 HG12 -0.02 -0.17 -0.07 -0.04 1.49 1.20 2ktnA13 ILE 9 HG13 -0.01 0.02 0.02 -0.04 1.21 1.19 2ktnA13 ILE 9 HG23 -0.00 0.03 -0.06 -0.04 0.93 0.85 2ktnA13 ILE 9 HD13 -0.01 0.03 -0.02 -0.04 0.88 0.84 2ktnA13 LEU 10 H -0.01 -0.02 -0.00 -0.55 8.37 7.79 2ktnA13 LEU 10 HA -0.00 0.26 0.58 -0.75 4.35 4.44 2ktnA13 LEU 10 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 2ktnA13 LEU 10 HB3 -0.00 0.01 0.08 -0.04 1.64 1.68 2ktnA13 LEU 10 HG 0.00 0.04 0.06 -0.04 1.64 1.70 2ktnA13 LEU 10 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2ktnA13 LEU 10 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2ktnA13 LYS 12 H 0.01 0.07 -0.00 -0.55 8.42 7.95 2ktnA13 LYS 12 HA 0.01 0.00 0.23 -0.75 4.32 3.81 2ktnA13 LYS 12 HB2 0.01 0.03 0.04 -0.04 1.87 1.90 2ktnA13 LYS 12 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 2ktnA13 LYS 12 HG2 0.02 -0.03 0.11 -0.04 1.46 1.53 2ktnA13 LYS 12 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.37 2ktnA13 LYS 12 HD2 0.02 0.02 0.10 -0.04 1.69 1.79 2ktnA13 LYS 12 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 2ktnA13 LYS 12 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2ktnA13 LYS 12 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2ktnA13 PRO 13 HA 0.01 0.01 0.45 -0.51 4.44 4.40 2ktnA13 PRO 13 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2ktnA13 PRO 13 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2ktnA13 PRO 13 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 2ktnA13 PRO 13 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 2ktnA13 PRO 13 HD2 0.01 0.07 0.12 -0.04 3.68 3.84 2ktnA13 PRO 13 HD3 0.01 0.16 -0.06 -0.04 3.65 3.71 2ktnA13 LEU 14 H 0.01 0.15 0.20 -0.55 8.37 8.18 2ktnA13 LEU 14 HA 0.01 0.23 0.65 -0.75 4.35 4.49 2ktnA13 LEU 14 HB2 0.01 0.18 -0.22 -0.04 1.64 1.58 2ktnA13 LEU 14 HB3 0.01 -0.27 0.12 -0.04 1.64 1.45 2ktnA13 LEU 14 HG 0.01 0.02 0.18 -0.04 1.64 1.80 2ktnA13 LEU 14 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 2ktnA13 LEU 14 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2ktnA13 GLY 15 H 0.01 0.18 0.17 -0.55 8.43 8.24 2ktnA13 GLY 15 HA2 0.00 0.20 0.67 -0.51 4.01 4.37 2ktnA13 GLY 15 HA3 0.00 0.05 0.35 -0.51 4.01 3.91 2ktnA13 ASN 16 H 0.01 -0.11 -0.08 -0.55 8.53 7.80 2ktnA13 ASN 16 HA 0.01 0.21 0.59 -0.75 4.76 4.82 2ktnA13 ASN 16 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 2ktnA13 ASN 16 HB3 0.00 -0.04 -0.26 -0.04 2.79 2.45 2ktnA13 ASN 16 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 2ktnA13 ASN 16 HD22 -0.00 -0.12 -0.08 -0.04 7.74 7.50 2ktnA13 ASN 17 H 0.01 -0.12 -0.11 -0.55 8.53 7.77 2ktnA13 ASN 17 HA 0.03 0.08 0.32 -0.75 4.76 4.44 2ktnA13 ASN 17 HB2 0.02 -0.15 0.16 -0.04 2.88 2.87 2ktnA13 ASN 17 HB3 0.03 0.08 0.07 -0.04 2.79 2.93 2ktnA13 ASN 17 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 2ktnA13 ASN 17 HD22 0.04 0.05 -0.00 -0.04 7.74 7.79 2ktnA13 GLY 18 H 0.06 0.06 0.20 -0.55 8.43 8.20 2ktnA13 GLY 18 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 2ktnA13 GLY 18 HA3 0.06 0.24 0.88 -0.51 4.01 4.67 2ktnA13 TYR 19 H 0.14 -0.14 0.16 -0.55 8.29 7.91 2ktnA13 TYR 19 HA 0.00 0.22 0.91 -0.75 4.56 4.93 2ktnA13 TYR 19 HB2 0.00 -0.01 -0.01 -0.04 3.06 3.00 2ktnA13 TYR 19 HB3 0.00 0.14 0.07 -0.04 2.98 3.15 2ktnA13 TYR 19 HD2 0.00 0.11 0.03 -0.04 7.15 7.25 2ktnA13 TYR 19 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 2ktnA13 LEU 20 H -0.76 0.07 0.15 -0.55 8.37 7.29 2ktnA13 LEU 20 HA -0.11 0.04 0.55 -0.75 4.35 4.07 2ktnA13 LEU 20 HB2 -0.28 -0.02 0.11 -0.04 1.64 1.41 2ktnA13 LEU 20 HB3 -0.10 0.08 0.07 -0.04 1.64 1.64 2ktnA13 LEU 20 HG -0.28 0.06 0.05 -0.04 1.64 1.42 2ktnA13 LEU 20 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.65 2ktnA13 LEU 20 HD23 -0.41 -0.01 -0.04 -0.04 0.89 0.39 2ktnA13 CYS 21 H -0.03 0.36 0.23 -0.55 8.50 8.51 2ktnA13 CYS 21 HA 0.02 0.14 0.45 -0.75 4.58 4.44 2ktnA13 CYS 21 HB2 -0.01 0.28 0.12 -0.04 2.97 3.32 2ktnA13 CYS 21 HB3 0.00 -0.02 0.10 -0.04 2.97 3.01 2ktnA13 VAL 23 H 0.02 0.21 0.04 -0.55 8.24 7.96 2ktnA13 VAL 23 HA 0.03 0.02 0.15 -0.75 4.13 3.57 2ktnA13 VAL 23 HB 0.04 -0.00 -0.04 -0.04 2.12 2.07 2ktnA13 VAL 23 HG13 0.03 -0.00 -0.00 -0.04 0.97 0.95 2ktnA13 VAL 23 HG23 0.08 0.01 -0.72 -0.04 0.95 0.28 2ktnA13 LYS 25 H 0.01 0.12 0.13 -0.55 8.42 8.12 2ktnA13 LYS 25 HA 0.00 0.12 0.12 -0.75 4.32 3.81 2ktnA13 LYS 25 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 2ktnA13 LYS 25 HB3 0.00 -0.00 -0.09 -0.04 1.79 1.66 2ktnA13 LYS 25 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 2ktnA13 LYS 25 HG3 0.00 0.02 0.15 -0.04 1.46 1.60 2ktnA13 LYS 25 HD2 0.00 0.20 0.10 -0.04 1.69 1.95 2ktnA13 LYS 25 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 2ktnA13 LYS 25 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 2ktnA13 LYS 25 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2ktnA13 GLU 26 H 0.01 0.23 -0.26 -0.55 8.60 8.03 2ktnA13 GLU 26 HA 0.01 0.07 0.30 -0.75 4.29 3.91 2ktnA13 GLU 26 HB2 0.01 -0.05 0.01 -0.04 2.09 2.03 2ktnA13 GLU 26 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 2ktnA13 GLU 26 HG2 0.01 -0.04 0.15 -0.04 2.34 2.42 2ktnA13 GLU 26 HG3 0.01 0.22 0.45 -0.04 2.34 2.98 2ktnA13 CYS 27 H 0.01 -0.09 -0.37 -0.55 8.50 7.50 2ktnA13 CYS 27 HA 0.01 0.26 0.82 -0.75 4.58 4.91 2ktnA13 CYS 27 HB2 0.01 -0.05 -0.05 -0.04 2.97 2.84 2ktnA13 CYS 27 HB3 0.01 0.02 0.00 -0.04 2.97 2.96 2ktnA13 MET 28 H 0.01 -0.09 -0.24 -0.55 8.47 7.60 2ktnA13 MET 28 HA 0.01 0.29 0.92 -0.75 4.52 4.99 2ktnA13 MET 28 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.01 2ktnA13 MET 28 HB3 0.01 -0.03 0.06 -0.04 2.03 2.03 2ktnA13 MET 28 HG2 0.01 0.02 -0.03 -0.04 2.63 2.59 2ktnA13 MET 28 HG3 0.00 -0.10 0.01 -0.04 2.56 2.44 2ktnA13 MET 28 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2ktnA13 PRO 29 HA 0.00 0.13 0.46 -0.51 4.44 4.53 2ktnA13 PRO 29 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2ktnA13 PRO 29 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 2ktnA13 PRO 29 HG2 0.00 0.01 0.02 -0.04 2.03 2.03 2ktnA13 PRO 29 HG3 0.00 0.07 0.04 -0.04 2.03 2.11 2ktnA13 PRO 29 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 2ktnA13 PRO 29 HD3 0.00 0.26 0.00 -0.04 3.65 3.87 2ktnA13 SER 30 H 0.00 0.07 -0.43 -0.55 8.46 7.56 2ktnA13 SER 30 HA 0.00 0.15 0.43 -0.75 4.49 4.31 2ktnA13 SER 30 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2ktnA13 SER 30 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 2ktnA13 CYS 31 H 0.00 0.23 -1.12 -0.55 8.50 7.07 2ktnA13 CYS 31 HA 0.00 0.10 0.73 -0.75 4.58 4.66 2ktnA13 CYS 31 HB2 0.00 0.24 0.19 -0.04 2.97 3.36 2ktnA13 CYS 31 HB3 0.00 0.02 0.05 -0.04 2.97 3.00 2ktnA13 ASN 32 H 0.00 0.29 0.06 -0.55 8.53 8.34 2ktnA13 ASN 32 HA 0.00 0.17 0.42 -0.75 4.76 4.60 2ktnA13 ASN 32 HB2 0.00 0.08 -0.41 -0.04 2.88 2.52 2ktnA13 ASN 32 HB3 0.00 0.00 -0.03 -0.04 2.79 2.72 2ktnA13 ASN 32 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.99 2ktnA13 ASN 32 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71