============================================================================= 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 -1.380 7.481 9.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA16 ILE 2 H -0.02 0.07 0.02 -0.55 8.25 7.77 2ktnA16 ILE 2 HA -0.00 -0.00 0.03 -0.75 4.18 3.45 2ktnA16 ILE 2 HB 0.02 0.02 0.05 -0.04 1.89 1.94 2ktnA16 ILE 2 HG12 0.04 0.01 0.02 -0.04 1.49 1.52 2ktnA16 ILE 2 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 2ktnA16 ILE 2 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 2ktnA16 ILE 2 HD13 0.11 0.01 0.01 -0.04 0.88 0.97 2ktnA16 LEU 4 H -0.01 0.11 -0.00 -0.55 8.37 7.92 2ktnA16 LEU 4 HA -0.01 0.02 0.17 -0.75 4.35 3.77 2ktnA16 LEU 4 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 2ktnA16 LEU 4 HB3 -0.00 0.02 0.06 -0.04 1.64 1.67 2ktnA16 LEU 4 HG -0.01 0.01 -0.00 -0.04 1.64 1.59 2ktnA16 LEU 4 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.67 2ktnA16 LEU 4 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 2ktnA16 CYS 7 H -0.00 0.18 0.08 -0.55 8.50 8.21 2ktnA16 CYS 7 HA 0.00 0.03 0.25 -0.75 4.58 4.11 2ktnA16 CYS 7 HB2 -0.01 -0.06 -0.08 -0.04 2.97 2.78 2ktnA16 CYS 7 HB3 -0.00 -0.07 -0.08 -0.04 2.97 2.77 2ktnA16 ALA 8 H -0.01 0.15 0.15 -0.55 8.40 8.14 2ktnA16 ALA 8 HA -0.01 0.12 0.45 -0.75 4.34 4.15 2ktnA16 ALA 8 HB3 -0.02 0.02 0.13 -0.04 1.41 1.51 2ktnA16 ILE 9 H -0.00 -0.05 -0.77 -0.55 8.25 6.88 2ktnA16 ILE 9 HA -0.00 0.21 0.75 -0.75 4.18 4.38 2ktnA16 ILE 9 HB -0.00 -0.02 0.02 -0.04 1.89 1.84 2ktnA16 ILE 9 HG12 -0.01 -0.16 -0.15 -0.04 1.49 1.14 2ktnA16 ILE 9 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.14 2ktnA16 ILE 9 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 2ktnA16 ILE 9 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 2ktnA16 LEU 10 H -0.00 0.04 -0.08 -0.55 8.37 7.78 2ktnA16 LEU 10 HA 0.00 0.22 0.61 -0.75 4.35 4.43 2ktnA16 LEU 10 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 2ktnA16 LEU 10 HB3 0.00 0.02 0.11 -0.04 1.64 1.73 2ktnA16 LEU 10 HG 0.00 0.01 0.03 -0.04 1.64 1.65 2ktnA16 LEU 10 HD13 0.00 0.00 0.08 -0.04 0.93 0.97 2ktnA16 LEU 10 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 2ktnA16 LYS 12 H 0.00 0.19 0.07 -0.55 8.42 8.13 2ktnA16 LYS 12 HA 0.00 -0.04 0.15 -0.75 4.32 3.68 2ktnA16 LYS 12 HB2 0.00 0.07 0.05 -0.04 1.87 1.95 2ktnA16 LYS 12 HB3 0.00 -0.02 0.10 -0.04 1.79 1.84 2ktnA16 LYS 12 HG2 0.01 -0.02 0.17 -0.04 1.46 1.57 2ktnA16 LYS 12 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 2ktnA16 LYS 12 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2ktnA16 LYS 12 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2ktnA16 LYS 12 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2ktnA16 LYS 12 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2ktnA16 PRO 13 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2ktnA16 PRO 13 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2ktnA16 PRO 13 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2ktnA16 PRO 13 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 2ktnA16 PRO 13 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 2ktnA16 PRO 13 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2ktnA16 PRO 13 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 2ktnA16 LEU 14 H 0.00 0.20 0.20 -0.55 8.37 8.23 2ktnA16 LEU 14 HA 0.00 0.17 0.58 -0.75 4.35 4.35 2ktnA16 LEU 14 HB2 0.01 -0.05 0.11 -0.04 1.64 1.67 2ktnA16 LEU 14 HB3 0.01 0.17 -0.34 -0.04 1.64 1.44 2ktnA16 LEU 14 HG 0.01 -0.24 -0.32 -0.04 1.64 1.05 2ktnA16 LEU 14 HD13 0.01 0.08 -0.36 -0.04 0.93 0.62 2ktnA16 LEU 14 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 2ktnA16 GLY 15 H 0.01 0.07 0.15 -0.55 8.43 8.10 2ktnA16 GLY 15 HA2 0.00 0.24 0.94 -0.51 4.01 4.68 2ktnA16 GLY 15 HA3 0.00 0.05 0.29 -0.51 4.01 3.85 2ktnA16 ASN 16 H 0.01 -0.06 0.02 -0.55 8.53 7.95 2ktnA16 ASN 16 HA 0.01 0.23 0.87 -0.75 4.76 5.11 2ktnA16 ASN 16 HB2 0.01 0.02 -0.09 -0.04 2.88 2.77 2ktnA16 ASN 16 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 2ktnA16 ASN 16 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 2ktnA16 ASN 16 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2ktnA16 ASN 17 H 0.01 0.15 -0.10 -0.55 8.53 8.04 2ktnA16 ASN 17 HA 0.01 -0.03 0.30 -0.75 4.76 4.29 2ktnA16 ASN 17 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 2ktnA16 ASN 17 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 2ktnA16 ASN 17 HD21 0.00 -0.02 -0.10 -0.04 7.03 6.87 2ktnA16 ASN 17 HD22 -0.01 0.00 -0.13 -0.04 7.74 7.57 2ktnA16 GLY 18 H 0.03 0.09 0.11 -0.55 8.43 8.11 2ktnA16 GLY 18 HA2 0.05 0.20 0.95 -0.51 4.01 4.70 2ktnA16 GLY 18 HA3 0.06 -0.03 0.39 -0.51 4.01 3.92 2ktnA16 TYR 19 H 0.14 0.11 0.14 -0.55 8.29 8.13 2ktnA16 TYR 19 HA 0.00 0.22 0.89 -0.75 4.56 4.92 2ktnA16 TYR 19 HB2 0.00 -0.02 0.01 -0.04 3.06 3.01 2ktnA16 TYR 19 HB3 0.00 0.14 0.05 -0.04 2.98 3.14 2ktnA16 TYR 19 HD2 0.00 0.10 0.01 -0.04 7.15 7.23 2ktnA16 TYR 19 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2ktnA16 LEU 20 H -0.71 0.06 0.11 -0.55 8.37 7.28 2ktnA16 LEU 20 HA -0.11 0.09 0.41 -0.75 4.35 3.99 2ktnA16 LEU 20 HB2 -0.09 0.07 -0.00 -0.04 1.64 1.57 2ktnA16 LEU 20 HB3 -0.11 -0.07 0.12 -0.04 1.64 1.55 2ktnA16 LEU 20 HG -0.92 -0.05 0.09 -0.04 1.64 0.71 2ktnA16 LEU 20 HD13 -0.16 -0.04 0.06 -0.04 0.93 0.75 2ktnA16 LEU 20 HD23 -0.32 -0.01 -0.05 -0.04 0.89 0.47 2ktnA16 CYS 21 H -0.02 0.03 -0.03 -0.55 8.50 7.93 2ktnA16 CYS 21 HA 0.03 0.24 0.49 -0.75 4.58 4.59 2ktnA16 CYS 21 HB2 -0.01 -0.08 -0.17 -0.04 2.97 2.67 2ktnA16 CYS 21 HB3 0.00 0.08 -0.02 -0.04 2.97 2.99 2ktnA16 VAL 23 H 0.03 0.25 0.02 -0.55 8.24 7.98 2ktnA16 VAL 23 HA 0.03 0.00 0.16 -0.75 4.13 3.57 2ktnA16 VAL 23 HB 0.05 0.02 -0.11 -0.04 2.12 2.04 2ktnA16 VAL 23 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2ktnA16 VAL 23 HG23 0.10 0.00 -0.63 -0.04 0.95 0.38 2ktnA16 LYS 25 H 0.00 0.12 0.14 -0.55 8.42 8.13 2ktnA16 LYS 25 HA 0.00 0.10 0.12 -0.75 4.32 3.79 2ktnA16 LYS 25 HB2 0.00 -0.02 0.17 -0.04 1.87 1.97 2ktnA16 LYS 25 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 2ktnA16 LYS 25 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2ktnA16 LYS 25 HG3 0.00 -0.00 0.15 -0.04 1.46 1.57 2ktnA16 LYS 25 HD2 0.00 0.17 0.12 -0.04 1.69 1.94 2ktnA16 LYS 25 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 2ktnA16 LYS 25 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 2ktnA16 LYS 25 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2ktnA16 GLU 26 H 0.01 0.23 -0.24 -0.55 8.60 8.05 2ktnA16 GLU 26 HA 0.01 0.08 0.32 -0.75 4.29 3.94 2ktnA16 GLU 26 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 2ktnA16 GLU 26 HB3 0.01 0.06 0.08 -0.04 1.99 2.11 2ktnA16 GLU 26 HG2 0.01 -0.04 0.16 -0.04 2.34 2.43 2ktnA16 GLU 26 HG3 0.01 0.19 0.45 -0.04 2.34 2.95 2ktnA16 CYS 27 H 0.01 -0.09 -0.37 -0.55 8.50 7.51 2ktnA16 CYS 27 HA 0.01 0.27 0.83 -0.75 4.58 4.93 2ktnA16 CYS 27 HB2 0.01 -0.06 -0.05 -0.04 2.97 2.84 2ktnA16 CYS 27 HB3 0.01 0.01 0.01 -0.04 2.97 2.96 2ktnA16 MET 28 H 0.01 -0.09 -0.23 -0.55 8.47 7.61 2ktnA16 MET 28 HA 0.01 0.30 0.92 -0.75 4.52 4.99 2ktnA16 MET 28 HB2 0.01 -0.04 -0.06 -0.04 2.15 2.01 2ktnA16 MET 28 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 2ktnA16 MET 28 HG2 0.00 -0.09 -0.04 -0.04 2.63 2.46 2ktnA16 MET 28 HG3 0.00 0.12 0.08 -0.04 2.56 2.72 2ktnA16 MET 28 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2ktnA16 PRO 29 HA 0.00 0.14 0.45 -0.51 4.44 4.53 2ktnA16 PRO 29 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 2ktnA16 PRO 29 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 2ktnA16 PRO 29 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2ktnA16 PRO 29 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2ktnA16 PRO 29 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 2ktnA16 PRO 29 HD3 0.00 0.26 0.01 -0.04 3.65 3.88 2ktnA16 SER 30 H 0.00 0.08 -0.42 -0.55 8.46 7.57 2ktnA16 SER 30 HA 0.00 0.16 0.43 -0.75 4.49 4.32 2ktnA16 SER 30 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2ktnA16 SER 30 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2ktnA16 CYS 31 H 0.00 0.26 -1.15 -0.55 8.50 7.07 2ktnA16 CYS 31 HA -0.00 0.09 0.71 -0.75 4.58 4.62 2ktnA16 CYS 31 HB2 0.00 0.26 0.20 -0.04 2.97 3.40 2ktnA16 CYS 31 HB3 0.00 0.03 0.17 -0.04 2.97 3.13 2ktnA16 ASN 32 H -0.00 0.28 -0.00 -0.55 8.53 8.26 2ktnA16 ASN 32 HA -0.00 0.23 0.56 -0.75 4.76 4.79 2ktnA16 ASN 32 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 2ktnA16 ASN 32 HB3 -0.00 0.03 -0.07 -0.04 2.79 2.71 2ktnA16 ASN 32 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 2ktnA16 ASN 32 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.72