============================================================================= 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 1.577 6.859 8.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA17 ILE 2 H -0.01 0.06 0.02 -0.55 8.25 7.77 2ktnA17 ILE 2 HA -0.01 -0.01 0.04 -0.75 4.18 3.44 2ktnA17 ILE 2 HB -0.01 0.00 0.05 -0.04 1.89 1.89 2ktnA17 ILE 2 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.43 2ktnA17 ILE 2 HG13 -0.00 0.02 0.01 -0.04 1.21 1.19 2ktnA17 ILE 2 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 2ktnA17 ILE 2 HD13 -0.01 0.00 0.02 -0.04 0.88 0.86 2ktnA17 LEU 4 H -0.02 0.16 0.00 -0.55 8.37 7.97 2ktnA17 LEU 4 HA -0.02 0.02 0.17 -0.75 4.35 3.77 2ktnA17 LEU 4 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.59 2ktnA17 LEU 4 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2ktnA17 LEU 4 HG -0.02 0.02 -0.00 -0.04 1.64 1.60 2ktnA17 LEU 4 HD13 -0.02 -0.00 -0.28 -0.04 0.93 0.58 2ktnA17 LEU 4 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2ktnA17 CYS 7 H -0.01 0.15 0.13 -0.55 8.50 8.22 2ktnA17 CYS 7 HA -0.00 0.03 0.27 -0.75 4.58 4.13 2ktnA17 CYS 7 HB2 -0.01 0.02 -0.01 -0.04 2.97 2.93 2ktnA17 CYS 7 HB3 -0.01 0.04 0.00 -0.04 2.97 2.97 2ktnA17 ALA 8 H -0.01 0.09 0.17 -0.55 8.40 8.10 2ktnA17 ALA 8 HA -0.02 0.16 0.45 -0.75 4.34 4.18 2ktnA17 ALA 8 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2ktnA17 ILE 9 H -0.01 -0.05 -0.50 -0.55 8.25 7.14 2ktnA17 ILE 9 HA -0.01 0.22 0.78 -0.75 4.18 4.42 2ktnA17 ILE 9 HB -0.00 -0.05 0.05 -0.04 1.89 1.85 2ktnA17 ILE 9 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 2ktnA17 ILE 9 HG13 -0.01 -0.11 -0.02 -0.04 1.21 1.03 2ktnA17 ILE 9 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.82 2ktnA17 ILE 9 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.83 2ktnA17 LEU 10 H -0.00 -0.00 -0.09 -0.55 8.37 7.73 2ktnA17 LEU 10 HA -0.00 0.23 0.59 -0.75 4.35 4.41 2ktnA17 LEU 10 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.58 2ktnA17 LEU 10 HB3 -0.00 0.02 0.12 -0.04 1.64 1.75 2ktnA17 LEU 10 HG -0.00 0.04 0.02 -0.04 1.64 1.66 2ktnA17 LEU 10 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.89 2ktnA17 LEU 10 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2ktnA17 LYS 12 H -0.00 0.16 -0.05 -0.55 8.42 7.97 2ktnA17 LYS 12 HA 0.00 -0.03 0.21 -0.75 4.32 3.75 2ktnA17 LYS 12 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 2ktnA17 LYS 12 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.66 2ktnA17 LYS 12 HG2 0.00 0.03 -1.39 -0.04 1.46 0.06 2ktnA17 LYS 12 HG3 0.00 -0.03 0.17 -0.04 1.46 1.56 2ktnA17 LYS 12 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2ktnA17 LYS 12 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2ktnA17 LYS 12 HE2 0.00 0.02 -0.09 -0.04 2.99 2.87 2ktnA17 LYS 12 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2ktnA17 PRO 13 HA 0.01 0.02 0.42 -0.51 4.44 4.39 2ktnA17 PRO 13 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 2ktnA17 PRO 13 HB3 0.02 0.01 0.02 -0.04 2.02 2.04 2ktnA17 PRO 13 HG2 0.01 -0.02 -0.03 -0.04 2.03 1.95 2ktnA17 PRO 13 HG3 0.01 0.18 -0.06 -0.04 2.03 2.12 2ktnA17 PRO 13 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 2ktnA17 PRO 13 HD3 0.00 0.10 0.06 -0.04 3.65 3.77 2ktnA17 LEU 14 H 0.02 0.08 0.09 -0.55 8.37 8.00 2ktnA17 LEU 14 HA 0.01 0.26 0.81 -0.75 4.35 4.68 2ktnA17 LEU 14 HB2 0.01 -0.07 0.16 -0.04 1.64 1.70 2ktnA17 LEU 14 HB3 0.01 0.08 0.02 -0.04 1.64 1.70 2ktnA17 LEU 14 HG 0.01 0.06 -0.33 -0.04 1.64 1.33 2ktnA17 LEU 14 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2ktnA17 LEU 14 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 2ktnA17 GLY 15 H 0.01 0.16 0.09 -0.55 8.43 8.14 2ktnA17 GLY 15 HA2 0.01 0.02 0.37 -0.51 4.01 3.91 2ktnA17 GLY 15 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 2ktnA17 ASN 16 H 0.02 0.29 0.39 -0.55 8.53 8.69 2ktnA17 ASN 16 HA 0.01 0.19 0.73 -0.75 4.76 4.93 2ktnA17 ASN 16 HB2 0.02 -0.00 -0.27 -0.04 2.88 2.59 2ktnA17 ASN 16 HB3 0.05 0.06 0.10 -0.04 2.79 2.95 2ktnA17 ASN 16 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 2ktnA17 ASN 16 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2ktnA17 ASN 17 H 0.02 0.17 0.01 -0.55 8.53 8.18 2ktnA17 ASN 17 HA 0.03 0.05 0.33 -0.75 4.76 4.42 2ktnA17 ASN 17 HB2 0.02 -0.00 0.03 -0.04 2.88 2.89 2ktnA17 ASN 17 HB3 0.03 0.15 -0.38 -0.04 2.79 2.54 2ktnA17 ASN 17 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 2ktnA17 ASN 17 HD22 0.10 0.00 0.02 -0.04 7.74 7.81 2ktnA17 GLY 18 H 0.05 -0.10 -0.97 -0.55 8.43 6.86 2ktnA17 GLY 18 HA2 0.04 0.05 0.23 -0.51 4.01 3.81 2ktnA17 GLY 18 HA3 0.03 0.07 0.48 -0.51 4.01 4.09 2ktnA17 TYR 19 H 0.17 0.25 -0.22 -0.55 8.29 7.93 2ktnA17 TYR 19 HA 0.00 0.02 0.30 -0.75 4.56 4.12 2ktnA17 TYR 19 HB2 0.00 0.05 0.12 -0.04 3.06 3.19 2ktnA17 TYR 19 HB3 0.00 0.09 0.02 -0.04 2.98 3.05 2ktnA17 TYR 19 HD2 0.00 0.08 0.00 -0.04 7.15 7.19 2ktnA17 TYR 19 HE2 0.00 0.00 0.01 -0.04 6.85 6.82 2ktnA17 LEU 20 H -0.72 0.01 0.10 -0.55 8.37 7.21 2ktnA17 LEU 20 HA -0.11 0.08 0.32 -0.75 4.35 3.89 2ktnA17 LEU 20 HB2 -0.03 0.03 0.05 -0.04 1.64 1.64 2ktnA17 LEU 20 HB3 -0.05 -0.14 0.13 -0.04 1.64 1.53 2ktnA17 LEU 20 HG -0.58 -0.03 0.08 -0.04 1.64 1.08 2ktnA17 LEU 20 HD13 -0.12 0.01 0.03 -0.04 0.93 0.81 2ktnA17 LEU 20 HD23 -0.13 0.01 0.02 -0.04 0.89 0.75 2ktnA17 CYS 21 H -0.01 0.02 0.00 -0.55 8.50 7.96 2ktnA17 CYS 21 HA 0.03 0.24 0.50 -0.75 4.58 4.60 2ktnA17 CYS 21 HB2 -0.00 -0.02 -0.03 -0.04 2.97 2.88 2ktnA17 CYS 21 HB3 0.01 -0.01 0.04 -0.04 2.97 2.96 2ktnA17 VAL 23 H 0.03 0.23 0.00 -0.55 8.24 7.95 2ktnA17 VAL 23 HA 0.02 0.01 0.14 -0.75 4.13 3.55 2ktnA17 VAL 23 HB 0.04 0.00 -0.11 -0.04 2.12 2.01 2ktnA17 VAL 23 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 2ktnA17 VAL 23 HG23 0.08 0.04 -0.37 -0.04 0.95 0.66 2ktnA17 LYS 25 H 0.00 0.11 0.11 -0.55 8.42 8.09 2ktnA17 LYS 25 HA 0.00 0.11 0.11 -0.75 4.32 3.79 2ktnA17 LYS 25 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 2ktnA17 LYS 25 HB3 0.00 0.00 -0.11 -0.04 1.79 1.65 2ktnA17 LYS 25 HG2 0.00 0.07 0.11 -0.04 1.46 1.60 2ktnA17 LYS 25 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2ktnA17 LYS 25 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 2ktnA17 LYS 25 HD3 0.00 0.05 0.07 -0.04 1.68 1.76 2ktnA17 LYS 25 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2ktnA17 LYS 25 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2ktnA17 GLU 26 H 0.01 0.22 -0.27 -0.55 8.60 8.02 2ktnA17 GLU 26 HA 0.01 0.07 0.29 -0.75 4.29 3.91 2ktnA17 GLU 26 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 2ktnA17 GLU 26 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 2ktnA17 GLU 26 HG2 0.01 -0.03 0.13 -0.04 2.34 2.41 2ktnA17 GLU 26 HG3 0.01 0.19 0.43 -0.04 2.34 2.93 2ktnA17 CYS 27 H 0.01 -0.09 -0.39 -0.55 8.50 7.49 2ktnA17 CYS 27 HA 0.01 0.26 0.81 -0.75 4.58 4.91 2ktnA17 CYS 27 HB2 0.01 -0.05 -0.07 -0.04 2.97 2.82 2ktnA17 CYS 27 HB3 0.01 0.01 -0.01 -0.04 2.97 2.94 2ktnA17 MET 28 H 0.01 -0.09 -0.25 -0.55 8.47 7.59 2ktnA17 MET 28 HA 0.00 0.29 0.92 -0.75 4.52 4.98 2ktnA17 MET 28 HB2 0.00 -0.05 -0.06 -0.04 2.15 2.00 2ktnA17 MET 28 HB3 0.00 -0.03 0.06 -0.04 2.03 2.02 2ktnA17 MET 28 HG2 0.00 -0.09 -0.04 -0.04 2.63 2.46 2ktnA17 MET 28 HG3 0.00 0.12 0.06 -0.04 2.56 2.71 2ktnA17 MET 28 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 2ktnA17 PRO 29 HA 0.00 0.14 0.46 -0.51 4.44 4.53 2ktnA17 PRO 29 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 2ktnA17 PRO 29 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2ktnA17 PRO 29 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2ktnA17 PRO 29 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2ktnA17 PRO 29 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2ktnA17 PRO 29 HD3 0.00 0.26 -0.00 -0.04 3.65 3.87 2ktnA17 SER 30 H 0.00 0.06 -0.42 -0.55 8.46 7.55 2ktnA17 SER 30 HA -0.00 0.16 0.44 -0.75 4.49 4.33 2ktnA17 SER 30 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2ktnA17 SER 30 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2ktnA17 CYS 31 H 0.00 0.22 -1.10 -0.55 8.50 7.07 2ktnA17 CYS 31 HA -0.00 0.04 0.71 -0.75 4.58 4.58 2ktnA17 CYS 31 HB2 0.00 0.24 0.17 -0.04 2.97 3.34 2ktnA17 CYS 31 HB3 0.00 0.10 -0.04 -0.04 2.97 3.00 2ktnA17 ASN 32 H -0.00 0.08 0.07 -0.55 8.53 8.13 2ktnA17 ASN 32 HA 0.00 0.24 0.56 -0.75 4.76 4.81 2ktnA17 ASN 32 HB2 -0.00 0.01 0.06 -0.04 2.88 2.92 2ktnA17 ASN 32 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.79 2ktnA17 ASN 32 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2ktnA17 ASN 32 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74