============================================================================= 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 -3.097 11.965 3.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA15 ILE 2 H -0.00 0.11 -0.00 -0.55 8.25 7.81 2ktnA15 ILE 2 HA -0.00 -0.00 0.11 -0.75 4.18 3.53 2ktnA15 ILE 2 HB -0.00 0.00 0.04 -0.04 1.89 1.89 2ktnA15 ILE 2 HG12 -0.00 -0.00 0.02 -0.04 1.49 1.46 2ktnA15 ILE 2 HG13 -0.00 0.00 0.01 -0.04 1.21 1.18 2ktnA15 ILE 2 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 2ktnA15 ILE 2 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2ktnA15 LEU 4 H -0.00 0.12 -0.00 -0.55 8.37 7.94 2ktnA15 LEU 4 HA -0.00 0.01 0.13 -0.75 4.35 3.74 2ktnA15 LEU 4 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 2ktnA15 LEU 4 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2ktnA15 LEU 4 HG -0.00 0.01 0.02 -0.04 1.64 1.62 2ktnA15 LEU 4 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2ktnA15 LEU 4 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2ktnA15 CYS 7 H -0.00 0.18 0.11 -0.55 8.50 8.24 2ktnA15 CYS 7 HA 0.00 0.02 0.29 -0.75 4.58 4.14 2ktnA15 CYS 7 HB2 -0.00 -0.07 -0.01 -0.04 2.97 2.84 2ktnA15 CYS 7 HB3 -0.00 0.05 -0.08 -0.04 2.97 2.90 2ktnA15 ALA 8 H -0.00 0.12 0.17 -0.55 8.40 8.15 2ktnA15 ALA 8 HA -0.00 0.14 0.40 -0.75 4.34 4.12 2ktnA15 ALA 8 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2ktnA15 ILE 9 H -0.00 -0.07 -0.75 -0.55 8.25 6.88 2ktnA15 ILE 9 HA 0.00 0.21 0.77 -0.75 4.18 4.40 2ktnA15 ILE 9 HB 0.00 -0.04 0.03 -0.04 1.89 1.83 2ktnA15 ILE 9 HG12 -0.00 0.06 -0.12 -0.04 1.49 1.39 2ktnA15 ILE 9 HG13 -0.00 -0.11 -0.05 -0.04 1.21 1.01 2ktnA15 ILE 9 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 2ktnA15 ILE 9 HD13 0.00 0.01 -0.03 -0.04 0.88 0.81 2ktnA15 LEU 10 H 0.00 0.01 -0.06 -0.55 8.37 7.77 2ktnA15 LEU 10 HA 0.00 0.30 0.58 -0.75 4.35 4.48 2ktnA15 LEU 10 HB2 0.00 -0.06 0.04 -0.04 1.64 1.59 2ktnA15 LEU 10 HB3 0.00 0.00 0.15 -0.04 1.64 1.76 2ktnA15 LEU 10 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 2ktnA15 LEU 10 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 2ktnA15 LEU 10 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 2ktnA15 LYS 12 H 0.00 0.30 0.04 -0.55 8.42 8.21 2ktnA15 LYS 12 HA 0.02 0.03 0.33 -0.75 4.32 3.94 2ktnA15 LYS 12 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 2ktnA15 LYS 12 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 2ktnA15 LYS 12 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.39 2ktnA15 LYS 12 HG3 0.00 0.06 0.02 -0.04 1.46 1.49 2ktnA15 LYS 12 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2ktnA15 LYS 12 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2ktnA15 LYS 12 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2ktnA15 LYS 12 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 2ktnA15 PRO 13 HA 0.02 0.07 0.35 -0.51 4.44 4.37 2ktnA15 PRO 13 HB2 0.02 -0.12 0.12 -0.04 2.28 2.25 2ktnA15 PRO 13 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 2ktnA15 PRO 13 HG2 0.04 -0.11 0.02 -0.04 2.03 1.94 2ktnA15 PRO 13 HG3 0.05 0.01 0.04 -0.04 2.03 2.08 2ktnA15 PRO 13 HD2 0.04 0.20 0.15 -0.04 3.68 4.03 2ktnA15 PRO 13 HD3 0.04 0.21 0.13 -0.04 3.65 3.99 2ktnA15 LEU 14 H 0.01 0.04 0.08 -0.55 8.37 7.96 2ktnA15 LEU 14 HA 0.01 0.24 0.52 -0.75 4.35 4.37 2ktnA15 LEU 14 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 2ktnA15 LEU 14 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 2ktnA15 LEU 14 HG 0.01 -0.05 0.10 -0.04 1.64 1.65 2ktnA15 LEU 14 HD13 0.01 0.02 -0.03 -0.04 0.93 0.88 2ktnA15 LEU 14 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2ktnA15 GLY 15 H 0.01 0.17 0.06 -0.55 8.43 8.12 2ktnA15 GLY 15 HA2 0.01 0.15 0.46 -0.51 4.01 4.12 2ktnA15 GLY 15 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 2ktnA15 ASN 16 H 0.01 0.51 -0.67 -0.55 8.53 7.84 2ktnA15 ASN 16 HA 0.01 0.23 0.75 -0.75 4.76 4.99 2ktnA15 ASN 16 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 2ktnA15 ASN 16 HB3 0.01 -0.05 -0.24 -0.04 2.79 2.48 2ktnA15 ASN 16 HD21 0.00 0.04 0.09 -0.04 7.03 7.12 2ktnA15 ASN 16 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 2ktnA15 ASN 17 H 0.02 0.16 -0.16 -0.55 8.53 8.01 2ktnA15 ASN 17 HA 0.02 0.10 0.40 -0.75 4.76 4.53 2ktnA15 ASN 17 HB2 0.02 0.26 0.12 -0.04 2.88 3.24 2ktnA15 ASN 17 HB3 0.04 -0.10 -0.01 -0.04 2.79 2.68 2ktnA15 ASN 17 HD21 0.05 0.03 0.01 -0.04 7.03 7.08 2ktnA15 ASN 17 HD22 0.12 0.02 0.01 -0.04 7.74 7.85 2ktnA15 GLY 18 H 0.06 0.16 0.13 -0.55 8.43 8.23 2ktnA15 GLY 18 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 2ktnA15 GLY 18 HA3 0.04 0.17 0.82 -0.51 4.01 4.53 2ktnA15 TYR 19 H 0.16 -0.11 0.01 -0.55 8.29 7.80 2ktnA15 TYR 19 HA 0.00 0.13 0.55 -0.75 4.56 4.48 2ktnA15 TYR 19 HB2 0.00 -0.04 0.04 -0.04 3.06 3.02 2ktnA15 TYR 19 HB3 0.00 0.11 0.02 -0.04 2.98 3.07 2ktnA15 TYR 19 HD2 0.00 0.09 -0.02 -0.04 7.15 7.18 2ktnA15 TYR 19 HE2 0.00 0.02 0.01 -0.04 6.85 6.84 2ktnA15 LEU 20 H -0.88 0.03 0.11 -0.55 8.37 7.08 2ktnA15 LEU 20 HA -0.12 0.11 0.37 -0.75 4.35 3.95 2ktnA15 LEU 20 HB2 -0.11 0.10 0.08 -0.04 1.64 1.66 2ktnA15 LEU 20 HB3 -0.11 -0.12 0.20 -0.04 1.64 1.57 2ktnA15 LEU 20 HG -0.86 -0.05 0.11 -0.04 1.64 0.80 2ktnA15 LEU 20 HD13 -0.19 0.00 0.04 -0.04 0.93 0.74 2ktnA15 LEU 20 HD23 -0.19 0.02 0.02 -0.04 0.89 0.69 2ktnA15 CYS 21 H -0.02 0.04 0.07 -0.55 8.50 8.03 2ktnA15 CYS 21 HA 0.02 0.26 0.50 -0.75 4.58 4.61 2ktnA15 CYS 21 HB2 -0.01 -0.04 0.06 -0.04 2.97 2.95 2ktnA15 CYS 21 HB3 0.01 -0.02 0.09 -0.04 2.97 3.01 2ktnA15 VAL 23 H 0.04 0.27 0.05 -0.55 8.24 8.04 2ktnA15 VAL 23 HA 0.03 -0.01 0.19 -0.75 4.13 3.60 2ktnA15 VAL 23 HB 0.06 0.02 -0.14 -0.04 2.12 2.02 2ktnA15 VAL 23 HG13 0.02 -0.02 0.00 -0.04 0.97 0.93 2ktnA15 VAL 23 HG23 0.15 0.10 -0.06 -0.04 0.95 1.10 2ktnA15 LYS 25 H 0.01 0.09 0.12 -0.55 8.42 8.08 2ktnA15 LYS 25 HA 0.00 0.12 0.12 -0.75 4.32 3.81 2ktnA15 LYS 25 HB2 0.00 -0.05 0.13 -0.04 1.87 1.92 2ktnA15 LYS 25 HB3 0.00 0.01 -0.10 -0.04 1.79 1.66 2ktnA15 LYS 25 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2ktnA15 LYS 25 HG3 0.00 0.03 0.14 -0.04 1.46 1.59 2ktnA15 LYS 25 HD2 0.00 0.11 0.03 -0.04 1.69 1.80 2ktnA15 LYS 25 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 2ktnA15 LYS 25 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2ktnA15 LYS 25 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 2ktnA15 GLU 26 H 0.01 0.23 -0.26 -0.55 8.60 8.03 2ktnA15 GLU 26 HA 0.01 0.06 0.30 -0.75 4.29 3.91 2ktnA15 GLU 26 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 2ktnA15 GLU 26 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 2ktnA15 GLU 26 HG2 0.01 -0.07 0.14 -0.04 2.34 2.38 2ktnA15 GLU 26 HG3 0.01 0.19 0.44 -0.04 2.34 2.94 2ktnA15 CYS 27 H 0.01 -0.09 -0.37 -0.55 8.50 7.51 2ktnA15 CYS 27 HA 0.01 0.26 0.82 -0.75 4.58 4.91 2ktnA15 CYS 27 HB2 0.02 -0.04 -0.05 -0.04 2.97 2.85 2ktnA15 CYS 27 HB3 0.01 0.01 0.01 -0.04 2.97 2.96 2ktnA15 MET 28 H 0.01 -0.09 -0.23 -0.55 8.47 7.60 2ktnA15 MET 28 HA 0.00 0.30 0.92 -0.75 4.52 4.99 2ktnA15 MET 28 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2ktnA15 MET 28 HB3 -0.00 0.05 0.04 -0.04 2.03 2.08 2ktnA15 MET 28 HG2 0.01 -0.20 -0.07 -0.04 2.63 2.32 2ktnA15 MET 28 HG3 -0.00 0.05 -0.04 -0.04 2.56 2.53 2ktnA15 MET 28 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.99 2ktnA15 PRO 29 HA 0.00 0.13 0.47 -0.51 4.44 4.53 2ktnA15 PRO 29 HB2 0.00 0.04 0.03 -0.04 2.28 2.30 2ktnA15 PRO 29 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2ktnA15 PRO 29 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2ktnA15 PRO 29 HG3 0.00 0.07 0.04 -0.04 2.03 2.11 2ktnA15 PRO 29 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 2ktnA15 PRO 29 HD3 0.00 0.26 0.01 -0.04 3.65 3.87 2ktnA15 SER 30 H -0.00 0.06 -0.42 -0.55 8.46 7.56 2ktnA15 SER 30 HA -0.00 0.15 0.44 -0.75 4.49 4.32 2ktnA15 SER 30 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2ktnA15 SER 30 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 2ktnA15 CYS 31 H -0.00 0.22 -1.09 -0.55 8.50 7.08 2ktnA15 CYS 31 HA -0.00 0.10 0.74 -0.75 4.58 4.66 2ktnA15 CYS 31 HB2 0.00 0.25 0.18 -0.04 2.97 3.37 2ktnA15 CYS 31 HB3 0.00 0.00 -0.01 -0.04 2.97 2.92 2ktnA15 ASN 32 H -0.00 0.19 0.07 -0.55 8.53 8.24 2ktnA15 ASN 32 HA -0.00 0.26 0.64 -0.75 4.76 4.90 2ktnA15 ASN 32 HB2 -0.00 0.00 0.09 -0.04 2.88 2.93 2ktnA15 ASN 32 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 2ktnA15 ASN 32 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.92 2ktnA15 ASN 32 HD22 -0.00 0.01 -0.13 -0.04 7.74 7.58