============================================================================= 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 3.859 19.987 12.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA19 ILE 2 H -0.00 0.11 0.00 -0.55 8.25 7.82 2ktnA19 ILE 2 HA -0.00 -0.01 0.10 -0.75 4.18 3.51 2ktnA19 ILE 2 HB 0.00 0.01 0.03 -0.04 1.89 1.89 2ktnA19 ILE 2 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 2ktnA19 ILE 2 HG13 0.00 0.01 0.01 -0.04 1.21 1.19 2ktnA19 ILE 2 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2ktnA19 ILE 2 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.85 2ktnA19 LEU 4 H -0.00 0.12 -0.01 -0.55 8.37 7.92 2ktnA19 LEU 4 HA -0.01 0.01 0.11 -0.75 4.35 3.71 2ktnA19 LEU 4 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 2ktnA19 LEU 4 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 2ktnA19 LEU 4 HG -0.01 0.00 0.01 -0.04 1.64 1.61 2ktnA19 LEU 4 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2ktnA19 LEU 4 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2ktnA19 CYS 7 H -0.00 0.19 0.07 -0.55 8.50 8.20 2ktnA19 CYS 7 HA 0.01 0.04 0.19 -0.75 4.58 4.06 2ktnA19 CYS 7 HB2 0.00 -0.08 -0.07 -0.04 2.97 2.77 2ktnA19 CYS 7 HB3 0.01 0.08 -0.17 -0.04 2.97 2.84 2ktnA19 ALA 8 H -0.01 0.13 0.09 -0.55 8.40 8.07 2ktnA19 ALA 8 HA 0.01 0.08 -0.03 -0.75 4.34 3.65 2ktnA19 ALA 8 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 2ktnA19 ILE 9 H 0.00 -0.06 -0.79 -0.55 8.25 6.86 2ktnA19 ILE 9 HA 0.02 0.21 0.79 -0.75 4.18 4.44 2ktnA19 ILE 9 HB 0.01 -0.04 0.03 -0.04 1.89 1.85 2ktnA19 ILE 9 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.32 2ktnA19 ILE 9 HG13 -0.02 -0.11 -0.07 -0.04 1.21 0.97 2ktnA19 ILE 9 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 2ktnA19 ILE 9 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.80 2ktnA19 LEU 10 H 0.03 0.01 -0.09 -0.55 8.37 7.77 2ktnA19 LEU 10 HA 0.04 0.18 0.69 -0.75 4.35 4.51 2ktnA19 LEU 10 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 2ktnA19 LEU 10 HB3 0.02 0.03 0.13 -0.04 1.64 1.77 2ktnA19 LEU 10 HG 0.02 0.01 0.08 -0.04 1.64 1.71 2ktnA19 LEU 10 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 2ktnA19 LEU 10 HD23 0.01 0.00 0.07 -0.04 0.89 0.93 2ktnA19 LYS 12 H 0.03 0.19 -0.12 -0.55 8.42 7.97 2ktnA19 LYS 12 HA 0.09 0.01 0.16 -0.75 4.32 3.83 2ktnA19 LYS 12 HB2 0.05 0.05 -0.12 -0.04 1.87 1.81 2ktnA19 LYS 12 HB3 0.06 -0.07 -0.09 -0.04 1.79 1.65 2ktnA19 LYS 12 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 2ktnA19 LYS 12 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 2ktnA19 LYS 12 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 2ktnA19 LYS 12 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 2ktnA19 LYS 12 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2ktnA19 LYS 12 HE3 0.02 0.02 -0.10 -0.04 2.99 2.88 2ktnA19 PRO 13 HA -0.00 -0.04 0.43 -0.51 4.44 4.32 2ktnA19 PRO 13 HB2 -0.01 0.19 0.02 -0.04 2.28 2.44 2ktnA19 PRO 13 HB3 -0.03 -0.06 0.14 -0.04 2.02 2.03 2ktnA19 PRO 13 HG2 0.02 0.02 -0.04 -0.04 2.03 1.99 2ktnA19 PRO 13 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 2ktnA19 PRO 13 HD2 0.09 -0.00 0.13 -0.04 3.68 3.86 2ktnA19 PRO 13 HD3 0.03 0.43 0.24 -0.04 3.65 4.31 2ktnA19 LEU 14 H -0.00 0.03 0.10 -0.55 8.37 7.95 2ktnA19 LEU 14 HA 0.01 0.16 0.61 -0.75 4.35 4.37 2ktnA19 LEU 14 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 2ktnA19 LEU 14 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 2ktnA19 LEU 14 HG 0.00 -0.08 0.16 -0.04 1.64 1.69 2ktnA19 LEU 14 HD13 0.00 0.03 0.00 -0.04 0.93 0.93 2ktnA19 LEU 14 HD23 0.00 0.01 0.05 -0.04 0.89 0.92 2ktnA19 GLY 15 H 0.00 0.10 0.13 -0.55 8.43 8.12 2ktnA19 GLY 15 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2ktnA19 GLY 15 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2ktnA19 ASN 16 H 0.01 -0.09 -0.50 -0.55 8.53 7.40 2ktnA19 ASN 16 HA 0.01 -0.03 0.23 -0.75 4.76 4.22 2ktnA19 ASN 16 HB2 0.01 -0.05 0.05 -0.04 2.88 2.84 2ktnA19 ASN 16 HB3 0.01 -0.09 -0.25 -0.04 2.79 2.42 2ktnA19 ASN 16 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.88 2ktnA19 ASN 16 HD22 0.00 -0.17 -0.28 -0.04 7.74 7.25 2ktnA19 ASN 17 H 0.02 0.06 -0.02 -0.55 8.53 8.05 2ktnA19 ASN 17 HA 0.02 0.11 0.42 -0.75 4.76 4.56 2ktnA19 ASN 17 HB2 0.01 0.32 0.14 -0.04 2.88 3.31 2ktnA19 ASN 17 HB3 0.04 -0.13 -0.13 -0.04 2.79 2.53 2ktnA19 ASN 17 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 2ktnA19 ASN 17 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2ktnA19 GLY 18 H 0.07 0.06 0.16 -0.55 8.43 8.17 2ktnA19 GLY 18 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 2ktnA19 GLY 18 HA3 0.05 0.21 0.90 -0.51 4.01 4.66 2ktnA19 TYR 19 H 0.16 -0.16 0.13 -0.55 8.29 7.87 2ktnA19 TYR 19 HA 0.00 0.14 0.49 -0.75 4.56 4.44 2ktnA19 TYR 19 HB2 0.00 -0.04 0.14 -0.04 3.06 3.11 2ktnA19 TYR 19 HB3 0.00 0.07 0.11 -0.04 2.98 3.12 2ktnA19 TYR 19 HD2 0.00 0.06 0.08 -0.04 7.15 7.25 2ktnA19 TYR 19 HE2 0.00 0.03 0.06 -0.04 6.85 6.90 2ktnA19 LEU 20 H -0.53 0.27 0.21 -0.55 8.37 7.77 2ktnA19 LEU 20 HA -0.01 0.06 0.46 -0.75 4.35 4.10 2ktnA19 LEU 20 HB2 -0.10 0.17 -0.14 -0.04 1.64 1.53 2ktnA19 LEU 20 HB3 -0.23 -0.00 -0.07 -0.04 1.64 1.29 2ktnA19 LEU 20 HG -0.07 0.15 0.04 -0.04 1.64 1.72 2ktnA19 LEU 20 HD13 -0.02 0.01 0.10 -0.04 0.93 0.97 2ktnA19 LEU 20 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.77 2ktnA19 CYS 21 H -0.02 0.08 0.05 -0.55 8.50 8.06 2ktnA19 CYS 21 HA 0.04 0.26 0.46 -0.75 4.58 4.59 2ktnA19 CYS 21 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 2ktnA19 CYS 21 HB3 0.00 0.02 0.09 -0.04 2.97 3.04 2ktnA19 VAL 23 H 0.03 0.27 0.08 -0.55 8.24 8.07 2ktnA19 VAL 23 HA -0.01 -0.02 0.23 -0.75 4.13 3.58 2ktnA19 VAL 23 HB 0.07 0.08 -0.14 -0.04 2.12 2.09 2ktnA19 VAL 23 HG13 -0.03 -0.02 0.02 -0.04 0.97 0.90 2ktnA19 VAL 23 HG23 -0.20 0.05 0.02 -0.04 0.95 0.78 2ktnA19 LYS 25 H 0.02 0.14 0.14 -0.55 8.42 8.16 2ktnA19 LYS 25 HA 0.01 0.10 0.12 -0.75 4.32 3.80 2ktnA19 LYS 25 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 2ktnA19 LYS 25 HB3 0.01 -0.01 -0.09 -0.04 1.79 1.66 2ktnA19 LYS 25 HG2 0.01 0.08 0.14 -0.04 1.46 1.64 2ktnA19 LYS 25 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 2ktnA19 LYS 25 HD2 0.01 -0.07 0.03 -0.04 1.69 1.61 2ktnA19 LYS 25 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 2ktnA19 LYS 25 HE2 0.01 0.01 -0.13 -0.04 2.99 2.83 2ktnA19 LYS 25 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2ktnA19 GLU 26 H 0.02 0.24 -0.02 -0.55 8.60 8.30 2ktnA19 GLU 26 HA 0.01 0.05 0.31 -0.75 4.29 3.91 2ktnA19 GLU 26 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2ktnA19 GLU 26 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2ktnA19 GLU 26 HG2 0.02 -0.08 0.12 -0.04 2.34 2.36 2ktnA19 GLU 26 HG3 0.04 0.21 0.47 -0.04 2.34 3.02 2ktnA19 CYS 27 H 0.01 -0.07 -0.39 -0.55 8.50 7.51 2ktnA19 CYS 27 HA 0.00 0.26 0.82 -0.75 4.58 4.90 2ktnA19 CYS 27 HB2 -0.00 -0.03 -0.05 -0.04 2.97 2.85 2ktnA19 CYS 27 HB3 -0.00 0.01 0.01 -0.04 2.97 2.95 2ktnA19 MET 28 H 0.01 -0.08 -0.26 -0.55 8.47 7.59 2ktnA19 MET 28 HA 0.00 0.29 0.92 -0.75 4.52 4.98 2ktnA19 MET 28 HB2 0.00 -0.03 -0.06 -0.04 2.15 2.03 2ktnA19 MET 28 HB3 0.01 -0.03 0.08 -0.04 2.03 2.04 2ktnA19 MET 28 HG2 0.00 0.02 -0.02 -0.04 2.63 2.60 2ktnA19 MET 28 HG3 0.00 -0.14 -0.01 -0.04 2.56 2.37 2ktnA19 MET 28 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2ktnA19 PRO 29 HA 0.01 0.14 0.45 -0.51 4.44 4.52 2ktnA19 PRO 29 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 2ktnA19 PRO 29 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 2ktnA19 PRO 29 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2ktnA19 PRO 29 HG3 0.00 0.08 0.04 -0.04 2.03 2.10 2ktnA19 PRO 29 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 2ktnA19 PRO 29 HD3 0.00 0.26 -0.00 -0.04 3.65 3.87 2ktnA19 SER 30 H 0.01 0.08 -0.43 -0.55 8.46 7.57 2ktnA19 SER 30 HA 0.01 0.14 0.43 -0.75 4.49 4.32 2ktnA19 SER 30 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 2ktnA19 SER 30 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2ktnA19 CYS 31 H 0.01 0.25 -1.16 -0.55 8.50 7.05 2ktnA19 CYS 31 HA 0.02 0.08 0.71 -0.75 4.58 4.63 2ktnA19 CYS 31 HB2 0.02 0.24 0.21 -0.04 2.97 3.40 2ktnA19 CYS 31 HB3 0.02 0.05 0.18 -0.04 2.97 3.18 2ktnA19 ASN 32 H 0.01 0.25 -0.03 -0.55 8.53 8.22 2ktnA19 ASN 32 HA 0.01 0.23 0.59 -0.75 4.76 4.83 2ktnA19 ASN 32 HB2 0.01 0.03 -0.08 -0.04 2.88 2.79 2ktnA19 ASN 32 HB3 0.01 0.01 0.06 -0.04 2.79 2.82 2ktnA19 ASN 32 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 2ktnA19 ASN 32 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69