============================================================================= 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 -6.207 13.761 15.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA1 ILE 2 H -0.00 0.07 0.02 -0.55 8.25 7.79 2ktnA1 ILE 2 HA 0.00 -0.02 0.02 -0.75 4.18 3.43 2ktnA1 ILE 2 HB -0.00 0.02 0.05 -0.04 1.89 1.92 2ktnA1 ILE 2 HG12 -0.00 0.00 0.01 -0.04 1.49 1.46 2ktnA1 ILE 2 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 2ktnA1 ILE 2 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 2ktnA1 ILE 2 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 2ktnA1 LEU 4 H 0.01 0.10 -0.01 -0.55 8.37 7.92 2ktnA1 LEU 4 HA 0.01 0.02 0.14 -0.75 4.35 3.76 2ktnA1 LEU 4 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 2ktnA1 LEU 4 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 2ktnA1 LEU 4 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 2ktnA1 LEU 4 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.79 2ktnA1 LEU 4 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2ktnA1 CYS 7 H 0.04 0.13 0.08 -0.55 8.50 8.20 2ktnA1 CYS 7 HA 0.10 0.07 0.25 -0.75 4.58 4.24 2ktnA1 CYS 7 HB2 0.03 -0.19 -0.05 -0.04 2.97 2.72 2ktnA1 CYS 7 HB3 0.03 0.17 -0.09 -0.04 2.97 3.04 2ktnA1 ALA 8 H 0.03 0.13 0.12 -0.55 8.40 8.14 2ktnA1 ALA 8 HA 0.03 0.05 0.46 -0.75 4.34 4.13 2ktnA1 ALA 8 HB3 0.02 -0.01 0.17 -0.04 1.41 1.55 2ktnA1 ILE 9 H 0.04 0.01 -0.78 -0.55 8.25 6.96 2ktnA1 ILE 9 HA 0.01 0.16 0.60 -0.75 4.18 4.19 2ktnA1 ILE 9 HB 0.02 -0.00 -0.01 -0.04 1.89 1.86 2ktnA1 ILE 9 HG12 0.02 -0.11 -0.09 -0.04 1.49 1.26 2ktnA1 ILE 9 HG13 0.02 0.00 -0.03 -0.04 1.21 1.16 2ktnA1 ILE 9 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.80 2ktnA1 ILE 9 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 2ktnA1 LEU 10 H 0.04 0.20 -0.19 -0.55 8.37 7.87 2ktnA1 LEU 10 HA -0.05 0.17 0.43 -0.75 4.35 4.14 2ktnA1 LEU 10 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.55 2ktnA1 LEU 10 HB3 0.07 -0.00 0.04 -0.04 1.64 1.70 2ktnA1 LEU 10 HG -0.22 0.05 0.03 -0.04 1.64 1.46 2ktnA1 LEU 10 HD13 -1.17 -0.01 0.01 -0.04 0.93 -0.28 2ktnA1 LEU 10 HD23 -0.13 -0.00 0.06 -0.04 0.89 0.77 2ktnA1 LYS 12 H 0.01 0.13 -0.01 -0.55 8.42 7.99 2ktnA1 LYS 12 HA 0.00 -0.05 0.21 -0.75 4.32 3.73 2ktnA1 LYS 12 HB2 0.01 0.04 -0.04 -0.04 1.87 1.84 2ktnA1 LYS 12 HB3 -0.00 -0.02 -0.15 -0.04 1.79 1.58 2ktnA1 LYS 12 HG2 0.03 0.22 0.86 -0.04 1.46 2.53 2ktnA1 LYS 12 HG3 0.02 0.00 0.17 -0.04 1.46 1.61 2ktnA1 LYS 12 HD2 0.02 0.09 0.00 -0.04 1.69 1.76 2ktnA1 LYS 12 HD3 0.06 -0.23 0.11 -0.04 1.68 1.58 2ktnA1 LYS 12 HE2 0.02 0.14 -0.13 -0.04 2.99 2.98 2ktnA1 LYS 12 HE3 0.03 -0.34 0.04 -0.04 2.99 2.68 2ktnA1 PRO 13 HA 0.01 0.02 0.48 -0.51 4.44 4.44 2ktnA1 PRO 13 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2ktnA1 PRO 13 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2ktnA1 PRO 13 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2ktnA1 PRO 13 HG3 0.00 0.04 0.06 -0.04 2.03 2.08 2ktnA1 PRO 13 HD2 -0.00 0.10 0.16 -0.04 3.68 3.89 2ktnA1 PRO 13 HD3 0.00 0.12 0.14 -0.04 3.65 3.87 2ktnA1 LEU 14 H 0.01 0.06 0.16 -0.55 8.37 8.04 2ktnA1 LEU 14 HA 0.01 0.02 0.33 -0.75 4.35 3.95 2ktnA1 LEU 14 HB2 0.00 -0.06 0.14 -0.04 1.64 1.68 2ktnA1 LEU 14 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.51 2ktnA1 LEU 14 HG 0.01 0.09 -0.40 -0.04 1.64 1.30 2ktnA1 LEU 14 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 2ktnA1 LEU 14 HD23 0.00 -0.06 -0.38 -0.04 0.89 0.41 2ktnA1 GLY 15 H 0.01 0.11 0.10 -0.55 8.43 8.10 2ktnA1 GLY 15 HA2 0.01 0.10 0.71 -0.51 4.01 4.32 2ktnA1 GLY 15 HA3 0.01 0.03 0.36 -0.51 4.01 3.89 2ktnA1 ASN 16 H 0.01 0.31 0.04 -0.55 8.53 8.35 2ktnA1 ASN 16 HA 0.01 0.21 0.86 -0.75 4.76 5.08 2ktnA1 ASN 16 HB2 0.01 0.08 -0.14 -0.04 2.88 2.78 2ktnA1 ASN 16 HB3 0.01 -0.00 0.02 -0.04 2.79 2.77 2ktnA1 ASN 16 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 2ktnA1 ASN 16 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 2ktnA1 ASN 17 H 0.02 0.06 -0.19 -0.55 8.53 7.88 2ktnA1 ASN 17 HA 0.03 0.11 0.39 -0.75 4.76 4.54 2ktnA1 ASN 17 HB2 0.02 0.29 0.19 -0.04 2.88 3.35 2ktnA1 ASN 17 HB3 0.04 -0.11 -0.01 -0.04 2.79 2.67 2ktnA1 ASN 17 HD21 0.00 0.10 0.05 -0.04 7.03 7.13 2ktnA1 ASN 17 HD22 0.14 -0.01 0.03 -0.04 7.74 7.85 2ktnA1 GLY 18 H 0.06 0.10 0.18 -0.55 8.43 8.23 2ktnA1 GLY 18 HA2 0.04 0.05 0.35 -0.51 4.01 3.93 2ktnA1 GLY 18 HA3 0.03 0.23 0.96 -0.51 4.01 4.72 2ktnA1 TYR 19 H 0.17 -0.09 0.12 -0.55 8.29 7.93 2ktnA1 TYR 19 HA 0.00 0.11 0.32 -0.75 4.56 4.23 2ktnA1 TYR 19 HB2 0.00 0.02 0.15 -0.04 3.06 3.18 2ktnA1 TYR 19 HB3 0.00 0.07 0.01 -0.04 2.98 3.02 2ktnA1 TYR 19 HD2 0.00 0.05 0.00 -0.04 7.15 7.16 2ktnA1 TYR 19 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 2ktnA1 LEU 20 H -0.67 0.10 0.10 -0.55 8.37 7.36 2ktnA1 LEU 20 HA -0.08 0.20 0.48 -0.75 4.35 4.19 2ktnA1 LEU 20 HB2 -0.37 -0.03 0.17 -0.04 1.64 1.37 2ktnA1 LEU 20 HB3 -0.05 -0.05 0.23 -0.04 1.64 1.73 2ktnA1 LEU 20 HG -0.12 0.03 0.04 -0.04 1.64 1.56 2ktnA1 LEU 20 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 2ktnA1 LEU 20 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2ktnA1 CYS 21 H 0.07 0.59 -0.79 -0.55 8.50 7.82 2ktnA1 CYS 21 HA 0.06 0.25 0.36 -0.75 4.58 4.50 2ktnA1 CYS 21 HB2 0.09 -0.05 -0.14 -0.04 2.97 2.83 2ktnA1 CYS 21 HB3 0.04 0.02 -0.07 -0.04 2.97 2.93 2ktnA1 VAL 23 H 0.02 0.20 -0.04 -0.55 8.24 7.87 2ktnA1 VAL 23 HA 0.01 0.05 0.14 -0.75 4.13 3.57 2ktnA1 VAL 23 HB 0.02 -0.17 -0.07 -0.04 2.12 1.86 2ktnA1 VAL 23 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 2ktnA1 VAL 23 HG23 0.01 0.02 -0.51 -0.04 0.95 0.42 2ktnA1 LYS 25 H 0.00 0.11 0.13 -0.55 8.42 8.12 2ktnA1 LYS 25 HA 0.00 0.10 0.10 -0.75 4.32 3.77 2ktnA1 LYS 25 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 2ktnA1 LYS 25 HB3 0.00 0.01 -0.10 -0.04 1.79 1.66 2ktnA1 LYS 25 HG2 0.00 0.09 0.12 -0.04 1.46 1.63 2ktnA1 LYS 25 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2ktnA1 LYS 25 HD2 0.00 -0.07 0.02 -0.04 1.69 1.61 2ktnA1 LYS 25 HD3 0.00 0.07 0.10 -0.04 1.68 1.81 2ktnA1 LYS 25 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2ktnA1 LYS 25 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2ktnA1 GLU 26 H 0.01 0.22 -0.22 -0.55 8.60 8.07 2ktnA1 GLU 26 HA 0.01 0.07 0.30 -0.75 4.29 3.91 2ktnA1 GLU 26 HB2 0.01 -0.06 0.00 -0.04 2.09 2.01 2ktnA1 GLU 26 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2ktnA1 GLU 26 HG2 0.01 -0.04 0.17 -0.04 2.34 2.44 2ktnA1 GLU 26 HG3 0.01 0.18 0.48 -0.04 2.34 2.96 2ktnA1 CYS 27 H 0.01 -0.10 -0.39 -0.55 8.50 7.48 2ktnA1 CYS 27 HA 0.01 0.27 0.81 -0.75 4.58 4.91 2ktnA1 CYS 27 HB2 0.01 -0.06 -0.07 -0.04 2.97 2.81 2ktnA1 CYS 27 HB3 0.01 0.02 -0.00 -0.04 2.97 2.95 2ktnA1 MET 28 H 0.00 -0.10 -0.24 -0.55 8.47 7.59 2ktnA1 MET 28 HA 0.00 0.30 0.92 -0.75 4.52 4.99 2ktnA1 MET 28 HB2 0.00 -0.06 -0.03 -0.04 2.15 2.03 2ktnA1 MET 28 HB3 0.00 -0.05 0.08 -0.04 2.03 2.03 2ktnA1 MET 28 HG2 0.00 -0.08 0.02 -0.04 2.63 2.53 2ktnA1 MET 28 HG3 0.00 0.13 0.04 -0.04 2.56 2.69 2ktnA1 MET 28 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2ktnA1 PRO 29 HA 0.00 0.13 0.47 -0.51 4.44 4.53 2ktnA1 PRO 29 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2ktnA1 PRO 29 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2ktnA1 PRO 29 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2ktnA1 PRO 29 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2ktnA1 PRO 29 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 2ktnA1 PRO 29 HD3 0.00 0.26 -0.01 -0.04 3.65 3.86 2ktnA1 SER 30 H 0.00 0.06 -0.44 -0.55 8.46 7.53 2ktnA1 SER 30 HA 0.00 0.13 0.39 -0.75 4.49 4.26 2ktnA1 SER 30 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2ktnA1 SER 30 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 2ktnA1 CYS 31 H 0.00 0.10 -0.99 -0.55 8.50 7.07 2ktnA1 CYS 31 HA 0.00 0.03 0.55 -0.75 4.58 4.41 2ktnA1 CYS 31 HB2 0.00 0.24 0.23 -0.04 2.97 3.40 2ktnA1 CYS 31 HB3 0.00 0.03 -0.01 -0.04 2.97 2.95 2ktnA1 ASN 32 H 0.00 0.18 0.10 -0.55 8.53 8.27 2ktnA1 ASN 32 HA 0.00 0.21 0.56 -0.75 4.76 4.78 2ktnA1 ASN 32 HB2 0.00 0.02 -0.03 -0.04 2.88 2.83 2ktnA1 ASN 32 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 2ktnA1 ASN 32 HD21 0.00 -0.06 0.05 -0.04 7.03 6.98 2ktnA1 ASN 32 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68