============================================================================= 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 -3.735 21.016 17.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktnA10 ILE 2 H 0.00 0.13 -0.01 -0.55 8.25 7.82 2ktnA10 ILE 2 HA 0.00 -0.01 0.10 -0.75 4.18 3.51 2ktnA10 ILE 2 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 2ktnA10 ILE 2 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2ktnA10 ILE 2 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2ktnA10 ILE 2 HG23 0.00 0.00 0.02 -0.04 0.93 0.92 2ktnA10 ILE 2 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 2ktnA10 LEU 4 H 0.00 0.13 -0.01 -0.55 8.37 7.95 2ktnA10 LEU 4 HA 0.00 0.01 0.13 -0.75 4.35 3.74 2ktnA10 LEU 4 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 2ktnA10 LEU 4 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2ktnA10 LEU 4 HG 0.00 0.01 0.02 -0.04 1.64 1.62 2ktnA10 LEU 4 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 2ktnA10 LEU 4 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2ktnA10 CYS 7 H 0.01 0.18 0.10 -0.55 8.50 8.24 2ktnA10 CYS 7 HA 0.01 0.03 0.29 -0.75 4.58 4.16 2ktnA10 CYS 7 HB2 0.01 -0.09 0.01 -0.04 2.97 2.86 2ktnA10 CYS 7 HB3 0.01 0.06 -0.06 -0.04 2.97 2.94 2ktnA10 ALA 8 H 0.01 0.13 0.17 -0.55 8.40 8.16 2ktnA10 ALA 8 HA 0.01 0.16 0.44 -0.75 4.34 4.19 2ktnA10 ALA 8 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2ktnA10 ILE 9 H 0.01 -0.03 -0.76 -0.55 8.25 6.92 2ktnA10 ILE 9 HA 0.00 0.21 0.75 -0.75 4.18 4.39 2ktnA10 ILE 9 HB 0.00 -0.02 0.02 -0.04 1.89 1.85 2ktnA10 ILE 9 HG12 0.00 0.06 -0.12 -0.04 1.49 1.39 2ktnA10 ILE 9 HG13 0.00 -0.10 -0.05 -0.04 1.21 1.02 2ktnA10 ILE 9 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 2ktnA10 ILE 9 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 2ktnA10 LEU 10 H 0.01 0.08 -0.07 -0.55 8.37 7.84 2ktnA10 LEU 10 HA -0.00 0.19 0.58 -0.75 4.35 4.37 2ktnA10 LEU 10 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 2ktnA10 LEU 10 HB3 0.02 0.04 0.14 -0.04 1.64 1.80 2ktnA10 LEU 10 HG -0.01 0.01 0.02 -0.04 1.64 1.61 2ktnA10 LEU 10 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 2ktnA10 LEU 10 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.78 2ktnA10 LYS 12 H 0.02 0.21 -0.10 -0.55 8.42 7.99 2ktnA10 LYS 12 HA 0.04 -0.09 0.36 -0.75 4.32 3.87 2ktnA10 LYS 12 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 2ktnA10 LYS 12 HB3 0.03 -0.05 0.16 -0.04 1.79 1.89 2ktnA10 LYS 12 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2ktnA10 LYS 12 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2ktnA10 LYS 12 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2ktnA10 LYS 12 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2ktnA10 LYS 12 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2ktnA10 LYS 12 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2ktnA10 PRO 13 HA -0.00 0.11 0.43 -0.51 4.44 4.46 2ktnA10 PRO 13 HB2 -0.02 0.09 0.06 -0.04 2.28 2.37 2ktnA10 PRO 13 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 2ktnA10 PRO 13 HG2 -0.03 0.04 -0.15 -0.04 2.03 1.85 2ktnA10 PRO 13 HG3 -0.03 0.02 -0.03 -0.04 2.03 1.95 2ktnA10 PRO 13 HD2 0.01 0.11 -0.22 -0.04 3.68 3.53 2ktnA10 PRO 13 HD3 0.00 -0.08 -0.50 -0.04 3.65 3.04 2ktnA10 LEU 14 H -0.01 0.12 0.16 -0.55 8.37 8.09 2ktnA10 LEU 14 HA -0.00 0.11 0.62 -0.75 4.35 4.33 2ktnA10 LEU 14 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.71 2ktnA10 LEU 14 HB3 -0.00 0.06 0.13 -0.04 1.64 1.78 2ktnA10 LEU 14 HG -0.01 -0.05 0.11 -0.04 1.64 1.65 2ktnA10 LEU 14 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 2ktnA10 LEU 14 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2ktnA10 GLY 15 H -0.00 0.18 0.16 -0.55 8.43 8.22 2ktnA10 GLY 15 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 2ktnA10 GLY 15 HA3 -0.02 0.14 0.47 -0.51 4.01 4.10 2ktnA10 ASN 16 H -0.01 0.01 -0.90 -0.55 8.53 7.08 2ktnA10 ASN 16 HA -0.00 0.13 0.39 -0.75 4.76 4.53 2ktnA10 ASN 16 HB2 -0.07 0.10 -0.27 -0.04 2.88 2.59 2ktnA10 ASN 16 HB3 -0.08 0.01 -0.17 -0.04 2.79 2.50 2ktnA10 ASN 16 HD21 -0.06 0.08 0.04 -0.04 7.03 7.05 2ktnA10 ASN 16 HD22 -0.06 -0.04 0.00 -0.04 7.74 7.60 2ktnA10 ASN 17 H 0.01 -0.17 0.02 -0.55 8.53 7.84 2ktnA10 ASN 17 HA 0.03 -0.01 0.35 -0.75 4.76 4.37 2ktnA10 ASN 17 HB2 0.01 0.21 0.02 -0.04 2.88 3.08 2ktnA10 ASN 17 HB3 0.01 -0.13 0.15 -0.04 2.79 2.78 2ktnA10 ASN 17 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2ktnA10 ASN 17 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2ktnA10 GLY 18 H 0.06 0.00 0.32 -0.55 8.43 8.27 2ktnA10 GLY 18 HA2 0.04 0.00 0.35 -0.51 4.01 3.89 2ktnA10 GLY 18 HA3 0.05 0.19 0.93 -0.51 4.01 4.66 2ktnA10 TYR 19 H 0.16 -0.05 0.25 -0.55 8.29 8.10 2ktnA10 TYR 19 HA 0.00 0.13 0.45 -0.75 4.56 4.39 2ktnA10 TYR 19 HB2 0.00 0.16 0.17 -0.04 3.06 3.34 2ktnA10 TYR 19 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 2ktnA10 TYR 19 HD2 0.00 0.06 -0.00 -0.04 7.15 7.17 2ktnA10 TYR 19 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2ktnA10 LEU 20 H -0.91 0.13 0.10 -0.55 8.37 7.14 2ktnA10 LEU 20 HA -0.13 0.17 0.48 -0.75 4.35 4.12 2ktnA10 LEU 20 HB2 -0.38 -0.00 0.14 -0.04 1.64 1.35 2ktnA10 LEU 20 HB3 -0.30 -0.03 0.17 -0.04 1.64 1.45 2ktnA10 LEU 20 HG -0.08 -0.02 0.11 -0.04 1.64 1.61 2ktnA10 LEU 20 HD13 -0.08 0.03 -0.00 -0.04 0.93 0.84 2ktnA10 LEU 20 HD23 -0.11 -0.01 0.04 -0.04 0.89 0.76 2ktnA10 CYS 21 H 0.03 0.60 -0.66 -0.55 8.50 7.91 2ktnA10 CYS 21 HA 0.04 0.16 0.48 -0.75 4.58 4.50 2ktnA10 CYS 21 HB2 0.08 -0.04 -0.01 -0.04 2.97 2.96 2ktnA10 CYS 21 HB3 0.04 0.01 0.01 -0.04 2.97 2.99 2ktnA10 VAL 23 H 0.01 0.22 0.02 -0.55 8.24 7.93 2ktnA10 VAL 23 HA -0.00 -0.00 0.20 -0.75 4.13 3.57 2ktnA10 VAL 23 HB -0.01 0.00 -0.15 -0.04 2.12 1.93 2ktnA10 VAL 23 HG13 -0.01 -0.02 0.00 -0.04 0.97 0.90 2ktnA10 VAL 23 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 2ktnA10 LYS 25 H 0.00 0.12 0.14 -0.55 8.42 8.13 2ktnA10 LYS 25 HA 0.00 0.10 0.12 -0.75 4.32 3.79 2ktnA10 LYS 25 HB2 0.00 -0.03 0.16 -0.04 1.87 1.96 2ktnA10 LYS 25 HB3 0.00 0.05 -0.09 -0.04 1.79 1.71 2ktnA10 LYS 25 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 2ktnA10 LYS 25 HG3 0.00 -0.00 0.13 -0.04 1.46 1.55 2ktnA10 LYS 25 HD2 0.00 0.23 0.13 -0.04 1.69 2.02 2ktnA10 LYS 25 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 2ktnA10 LYS 25 HE2 0.00 0.04 0.05 -0.04 2.99 3.04 2ktnA10 LYS 25 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 2ktnA10 GLU 26 H 0.00 0.22 -0.26 -0.55 8.60 8.02 2ktnA10 GLU 26 HA 0.01 0.08 0.28 -0.75 4.29 3.90 2ktnA10 GLU 26 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 2ktnA10 GLU 26 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2ktnA10 GLU 26 HG2 0.01 -0.04 0.12 -0.04 2.34 2.38 2ktnA10 GLU 26 HG3 0.01 0.22 0.44 -0.04 2.34 2.97 2ktnA10 CYS 27 H 0.00 -0.09 -0.38 -0.55 8.50 7.49 2ktnA10 CYS 27 HA 0.00 0.26 0.80 -0.75 4.58 4.89 2ktnA10 CYS 27 HB2 0.00 -0.03 -0.08 -0.04 2.97 2.82 2ktnA10 CYS 27 HB3 0.00 0.01 -0.00 -0.04 2.97 2.94 2ktnA10 MET 28 H 0.00 -0.09 -0.24 -0.55 8.47 7.59 2ktnA10 MET 28 HA -0.00 0.30 0.92 -0.75 4.52 4.98 2ktnA10 MET 28 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.15 2ktnA10 MET 28 HB3 -0.00 0.05 0.04 -0.04 2.03 2.07 2ktnA10 MET 28 HG2 -0.00 0.17 -0.37 -0.04 2.63 2.39 2ktnA10 MET 28 HG3 -0.00 -0.20 -0.05 -0.04 2.56 2.27 2ktnA10 MET 28 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.04 2ktnA10 PRO 29 HA 0.00 0.13 0.44 -0.51 4.44 4.51 2ktnA10 PRO 29 HB2 0.00 0.03 0.01 -0.04 2.28 2.27 2ktnA10 PRO 29 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 2ktnA10 PRO 29 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 2ktnA10 PRO 29 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 2ktnA10 PRO 29 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 2ktnA10 PRO 29 HD3 0.00 0.26 -0.00 -0.04 3.65 3.87 2ktnA10 SER 30 H -0.00 0.08 -0.45 -0.55 8.46 7.55 2ktnA10 SER 30 HA -0.00 0.15 0.44 -0.75 4.49 4.32 2ktnA10 SER 30 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 2ktnA10 SER 30 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2ktnA10 CYS 31 H 0.00 0.26 -1.16 -0.55 8.50 7.05 2ktnA10 CYS 31 HA -0.00 0.13 0.73 -0.75 4.58 4.68 2ktnA10 CYS 31 HB2 0.00 0.26 0.20 -0.04 2.97 3.39 2ktnA10 CYS 31 HB3 0.00 0.01 0.21 -0.04 2.97 3.15 2ktnA10 ASN 32 H -0.00 0.33 -0.11 -0.55 8.53 8.21 2ktnA10 ASN 32 HA 0.00 0.19 0.46 -0.75 4.76 4.66 2ktnA10 ASN 32 HB2 -0.00 0.02 0.06 -0.04 2.88 2.91 2ktnA10 ASN 32 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 2ktnA10 ASN 32 HD21 -0.00 0.12 -0.11 -0.04 7.03 7.00 2ktnA10 ASN 32 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.59