============================================================================= 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 -1.954 15.212 3.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA14 ILE 2 H -0.00 0.06 0.01 -0.55 8.25 7.77 2ktnA14 ILE 2 HA -0.00 -0.00 0.05 -0.75 4.18 3.47 2ktnA14 ILE 2 HB -0.00 0.01 0.03 -0.04 1.89 1.89 2ktnA14 ILE 2 HG12 -0.00 0.00 0.02 -0.04 1.49 1.47 2ktnA14 ILE 2 HG13 -0.00 -0.00 0.00 -0.04 1.21 1.17 2ktnA14 ILE 2 HG23 -0.00 0.00 0.01 -0.04 0.93 0.90 2ktnA14 ILE 2 HD13 -0.00 0.00 -0.00 -0.04 0.88 0.84 2ktnA14 LEU 4 H -0.00 0.12 -0.01 -0.55 8.37 7.93 2ktnA14 LEU 4 HA -0.00 0.03 0.13 -0.75 4.35 3.76 2ktnA14 LEU 4 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.62 2ktnA14 LEU 4 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 2ktnA14 LEU 4 HG -0.00 0.02 -0.00 -0.04 1.64 1.61 2ktnA14 LEU 4 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 2ktnA14 LEU 4 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 2ktnA14 CYS 7 H -0.00 0.19 0.11 -0.55 8.50 8.25 2ktnA14 CYS 7 HA -0.00 0.00 0.23 -0.75 4.58 4.06 2ktnA14 CYS 7 HB2 -0.00 0.02 -0.01 -0.04 2.97 2.93 2ktnA14 CYS 7 HB3 -0.00 0.03 -0.00 -0.04 2.97 2.95 2ktnA14 ALA 8 H 0.00 0.11 0.19 -0.55 8.40 8.15 2ktnA14 ALA 8 HA -0.00 0.24 0.71 -0.75 4.34 4.54 2ktnA14 ALA 8 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2ktnA14 ILE 9 H 0.00 -0.03 -0.11 -0.55 8.25 7.57 2ktnA14 ILE 9 HA 0.00 0.23 0.78 -0.75 4.18 4.45 2ktnA14 ILE 9 HB 0.00 -0.05 0.07 -0.04 1.89 1.87 2ktnA14 ILE 9 HG12 0.00 0.08 -0.08 -0.04 1.49 1.44 2ktnA14 ILE 9 HG13 0.00 -0.12 0.03 -0.04 1.21 1.08 2ktnA14 ILE 9 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 2ktnA14 ILE 9 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2ktnA14 LEU 10 H 0.00 -0.02 -0.10 -0.55 8.37 7.71 2ktnA14 LEU 10 HA 0.01 0.25 0.57 -0.75 4.35 4.42 2ktnA14 LEU 10 HB2 0.00 -0.07 0.04 -0.04 1.64 1.58 2ktnA14 LEU 10 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2ktnA14 LEU 10 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 2ktnA14 LEU 10 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2ktnA14 LEU 10 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2ktnA14 LYS 12 H 0.00 0.01 -0.02 -0.55 8.42 7.87 2ktnA14 LYS 12 HA 0.03 0.08 0.05 -0.75 4.32 3.72 2ktnA14 LYS 12 HB2 0.04 -0.17 -0.13 -0.04 1.87 1.57 2ktnA14 LYS 12 HB3 0.01 0.09 -0.03 -0.04 1.79 1.82 2ktnA14 LYS 12 HG2 0.01 -0.09 0.05 -0.04 1.46 1.39 2ktnA14 LYS 12 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 2ktnA14 LYS 12 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2ktnA14 LYS 12 HD3 0.01 0.10 0.10 -0.04 1.68 1.85 2ktnA14 LYS 12 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 2ktnA14 LYS 12 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 2ktnA14 PRO 13 HA 0.03 0.06 0.30 -0.51 4.44 4.32 2ktnA14 PRO 13 HB2 0.03 -0.06 0.13 -0.04 2.28 2.35 2ktnA14 PRO 13 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 2ktnA14 PRO 13 HG2 0.11 -0.02 0.02 -0.04 2.03 2.10 2ktnA14 PRO 13 HG3 0.14 0.02 0.02 -0.04 2.03 2.17 2ktnA14 PRO 13 HD2 0.10 0.16 -0.05 -0.04 3.68 3.86 2ktnA14 PRO 13 HD3 0.08 0.33 -0.12 -0.04 3.65 3.90 2ktnA14 LEU 14 H 0.02 0.02 0.09 -0.55 8.37 7.95 2ktnA14 LEU 14 HA 0.01 0.21 0.58 -0.75 4.35 4.40 2ktnA14 LEU 14 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 2ktnA14 LEU 14 HB3 0.00 -0.03 0.13 -0.04 1.64 1.71 2ktnA14 LEU 14 HG 0.01 0.10 0.02 -0.04 1.64 1.73 2ktnA14 LEU 14 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2ktnA14 LEU 14 HD23 0.01 0.02 0.11 -0.04 0.89 0.98 2ktnA14 GLY 15 H 0.01 0.07 0.14 -0.55 8.43 8.09 2ktnA14 GLY 15 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 2ktnA14 GLY 15 HA3 -0.00 0.10 0.52 -0.51 4.01 4.11 2ktnA14 ASN 16 H 0.01 -0.04 -0.01 -0.55 8.53 7.95 2ktnA14 ASN 16 HA 0.01 0.05 0.22 -0.75 4.76 4.28 2ktnA14 ASN 16 HB2 0.01 -0.10 0.15 -0.04 2.88 2.90 2ktnA14 ASN 16 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.67 2ktnA14 ASN 16 HD21 0.01 -0.14 0.01 -0.04 7.03 6.88 2ktnA14 ASN 16 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2ktnA14 ASN 17 H 0.02 0.05 0.08 -0.55 8.53 8.13 2ktnA14 ASN 17 HA 0.02 -0.02 0.37 -0.75 4.76 4.38 2ktnA14 ASN 17 HB2 0.03 -0.05 0.03 -0.04 2.88 2.85 2ktnA14 ASN 17 HB3 0.03 0.19 -0.30 -0.04 2.79 2.67 2ktnA14 ASN 17 HD21 0.07 0.04 -0.05 -0.04 7.03 7.05 2ktnA14 ASN 17 HD22 0.18 -0.03 -0.18 -0.04 7.74 7.68 2ktnA14 GLY 18 H 0.06 0.22 0.26 -0.55 8.43 8.43 2ktnA14 GLY 18 HA2 0.05 0.15 0.22 -0.51 4.01 3.92 2ktnA14 GLY 18 HA3 0.03 0.14 0.87 -0.51 4.01 4.55 2ktnA14 TYR 19 H 0.16 0.15 0.09 -0.55 8.29 8.14 2ktnA14 TYR 19 HA 0.00 0.05 0.41 -0.75 4.56 4.27 2ktnA14 TYR 19 HB2 0.00 0.01 0.15 -0.04 3.06 3.18 2ktnA14 TYR 19 HB3 0.00 0.13 0.08 -0.04 2.98 3.15 2ktnA14 TYR 19 HD2 0.00 0.07 0.04 -0.04 7.15 7.22 2ktnA14 TYR 19 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 2ktnA14 LEU 20 H -0.94 0.02 0.15 -0.55 8.37 7.06 2ktnA14 LEU 20 HA -0.13 0.10 0.49 -0.75 4.35 4.06 2ktnA14 LEU 20 HB2 -0.43 -0.03 0.14 -0.04 1.64 1.28 2ktnA14 LEU 20 HB3 -0.23 0.03 0.04 -0.04 1.64 1.44 2ktnA14 LEU 20 HG -0.08 0.04 0.10 -0.04 1.64 1.66 2ktnA14 LEU 20 HD13 -0.10 -0.00 0.07 -0.04 0.93 0.86 2ktnA14 LEU 20 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.77 2ktnA14 CYS 21 H -0.04 0.05 0.11 -0.55 8.50 8.07 2ktnA14 CYS 21 HA 0.02 0.24 0.57 -0.75 4.58 4.66 2ktnA14 CYS 21 HB2 -0.01 -0.02 0.06 -0.04 2.97 2.95 2ktnA14 CYS 21 HB3 -0.00 -0.03 0.09 -0.04 2.97 2.99 2ktnA14 VAL 23 H 0.03 0.27 0.04 -0.55 8.24 8.03 2ktnA14 VAL 23 HA 0.04 -0.01 0.21 -0.75 4.13 3.61 2ktnA14 VAL 23 HB 0.09 0.04 -0.17 -0.04 2.12 2.04 2ktnA14 VAL 23 HG13 0.09 -0.02 0.01 -0.04 0.97 1.00 2ktnA14 VAL 23 HG23 0.08 0.05 -0.05 -0.04 0.95 0.99 2ktnA14 LYS 25 H 0.01 0.07 0.11 -0.55 8.42 8.05 2ktnA14 LYS 25 HA 0.01 0.12 0.10 -0.75 4.32 3.80 2ktnA14 LYS 25 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 2ktnA14 LYS 25 HB3 0.01 0.02 -0.11 -0.04 1.79 1.66 2ktnA14 LYS 25 HG2 0.00 0.02 0.07 -0.04 1.46 1.52 2ktnA14 LYS 25 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 2ktnA14 LYS 25 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 2ktnA14 LYS 25 HD3 0.00 0.05 0.06 -0.04 1.68 1.75 2ktnA14 LYS 25 HE2 0.00 0.01 -0.16 -0.04 2.99 2.81 2ktnA14 LYS 25 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2ktnA14 GLU 26 H 0.01 0.23 -0.25 -0.55 8.60 8.04 2ktnA14 GLU 26 HA 0.01 0.06 0.30 -0.75 4.29 3.90 2ktnA14 GLU 26 HB2 0.01 -0.04 0.03 -0.04 2.09 2.06 2ktnA14 GLU 26 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2ktnA14 GLU 26 HG2 0.01 -0.07 0.14 -0.04 2.34 2.38 2ktnA14 GLU 26 HG3 0.02 0.19 0.45 -0.04 2.34 2.95 2ktnA14 CYS 27 H 0.01 -0.09 -0.37 -0.55 8.50 7.51 2ktnA14 CYS 27 HA 0.01 0.26 0.82 -0.75 4.58 4.92 2ktnA14 CYS 27 HB2 0.01 -0.04 -0.05 -0.04 2.97 2.85 2ktnA14 CYS 27 HB3 0.01 0.01 0.01 -0.04 2.97 2.95 2ktnA14 MET 28 H 0.01 -0.09 -0.23 -0.55 8.47 7.61 2ktnA14 MET 28 HA 0.01 0.30 0.92 -0.75 4.52 5.00 2ktnA14 MET 28 HB2 0.01 -0.03 -0.06 -0.04 2.15 2.03 2ktnA14 MET 28 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 2ktnA14 MET 28 HG2 0.01 0.02 -0.03 -0.04 2.63 2.59 2ktnA14 MET 28 HG3 0.01 -0.09 0.02 -0.04 2.56 2.45 2ktnA14 MET 28 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 2ktnA14 PRO 29 HA 0.00 0.12 0.47 -0.51 4.44 4.52 2ktnA14 PRO 29 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2ktnA14 PRO 29 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2ktnA14 PRO 29 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2ktnA14 PRO 29 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 2ktnA14 PRO 29 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 2ktnA14 PRO 29 HD3 0.01 0.26 0.01 -0.04 3.65 3.88 2ktnA14 SER 30 H 0.00 0.06 -0.41 -0.55 8.46 7.57 2ktnA14 SER 30 HA 0.00 0.16 0.46 -0.75 4.49 4.36 2ktnA14 SER 30 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2ktnA14 SER 30 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2ktnA14 CYS 31 H 0.00 0.20 -1.08 -0.55 8.50 7.08 2ktnA14 CYS 31 HA 0.00 0.12 0.70 -0.75 4.58 4.64 2ktnA14 CYS 31 HB2 0.00 0.28 0.16 -0.04 2.97 3.37 2ktnA14 CYS 31 HB3 0.00 -0.01 -0.05 -0.04 2.97 2.87 2ktnA14 ASN 32 H -0.00 0.12 0.06 -0.55 8.53 8.16 2ktnA14 ASN 32 HA -0.00 0.24 0.53 -0.75 4.76 4.77 2ktnA14 ASN 32 HB2 -0.00 0.03 0.06 -0.04 2.88 2.92 2ktnA14 ASN 32 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 2ktnA14 ASN 32 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2ktnA14 ASN 32 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71