============================================================================= 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 32 0.840 -6.339 8.875 -6.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib9A15 SER 1 H 0.01 0.47 0.14 -0.55 8.46 8.54 1ib9A15 SER 1 HA 0.01 0.03 0.18 -0.75 4.49 3.96 1ib9A15 SER 1 HB2 0.01 0.22 -0.12 -0.04 3.95 4.02 1ib9A15 SER 1 HB3 0.01 -0.22 0.09 -0.04 3.93 3.76 1ib9A15 GLY 2 H 0.01 -0.04 0.13 -0.55 8.43 7.98 1ib9A15 GLY 2 HA2 0.01 0.55 0.40 -0.51 4.01 4.46 1ib9A15 GLY 2 HA3 0.00 -0.01 0.32 -0.51 4.01 3.82 1ib9A15 SER 3 H 0.01 -0.02 0.16 -0.55 8.46 8.06 1ib9A15 SER 3 HA 0.00 0.20 0.65 -0.75 4.49 4.59 1ib9A15 SER 3 HB2 0.00 0.08 0.09 -0.04 3.95 4.07 1ib9A15 SER 3 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1ib9A15 ASP 4 H 0.00 0.00 -0.15 -0.55 8.40 7.71 1ib9A15 ASP 4 HA 0.00 0.13 0.56 -0.75 4.63 4.56 1ib9A15 ASP 4 HB2 0.00 -0.07 0.03 -0.04 2.71 2.64 1ib9A15 ASP 4 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 1ib9A15 GLY 5 H 0.00 -0.02 -0.73 -0.55 8.43 7.14 1ib9A15 GLY 5 HA2 0.00 -0.08 0.25 -0.51 4.01 3.68 1ib9A15 GLY 5 HA3 0.00 0.17 0.69 -0.51 4.01 4.36 1ib9A15 GLY 6 H 0.00 0.02 0.04 -0.55 8.43 7.95 1ib9A15 GLY 6 HA2 0.00 -0.12 0.43 -0.51 4.01 3.81 1ib9A15 GLY 6 HA3 0.00 0.28 0.63 -0.51 4.01 4.42 1ib9A15 VAL 7 H 0.00 0.03 0.16 -0.55 8.24 7.88 1ib9A15 VAL 7 HA 0.00 0.07 0.72 -0.75 4.13 4.17 1ib9A15 VAL 7 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1ib9A15 VAL 7 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 1ib9A15 VAL 7 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1ib9A15 CYS 8 H 0.01 0.15 0.17 -0.55 8.50 8.29 1ib9A15 CYS 8 HA 0.01 0.11 0.70 -0.75 4.58 4.64 1ib9A15 CYS 8 HB2 0.01 0.11 0.19 -0.04 2.97 3.24 1ib9A15 CYS 8 HB3 0.01 -0.14 0.16 -0.04 2.97 2.96 1ib9A15 PRO 9 HA 0.00 0.08 0.62 -0.51 4.44 4.63 1ib9A15 PRO 9 HB2 0.01 0.03 -0.15 -0.04 2.28 2.13 1ib9A15 PRO 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1ib9A15 PRO 9 HG2 0.01 0.05 0.02 -0.04 2.03 2.06 1ib9A15 PRO 9 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1ib9A15 PRO 9 HD2 0.01 0.12 0.22 -0.04 3.68 4.00 1ib9A15 PRO 9 HD3 0.01 0.17 0.12 -0.04 3.65 3.91 1ib9A15 LYS 10 H 0.00 0.12 0.06 -0.55 8.42 8.05 1ib9A15 LYS 10 HA 0.00 0.10 0.53 -0.75 4.32 4.20 1ib9A15 LYS 10 HB2 -0.00 -0.02 0.21 -0.04 1.87 2.02 1ib9A15 LYS 10 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 1ib9A15 LYS 10 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 1ib9A15 LYS 10 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1ib9A15 LYS 10 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1ib9A15 LYS 10 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1ib9A15 LYS 10 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1ib9A15 LYS 10 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1ib9A15 ILE 11 H 0.01 0.39 0.17 -0.55 8.25 8.27 1ib9A15 ILE 11 HA -0.00 0.14 0.68 -0.75 4.18 4.24 1ib9A15 ILE 11 HB 0.02 -0.12 0.06 -0.04 1.89 1.80 1ib9A15 ILE 11 HG12 0.02 0.19 -0.18 -0.04 1.49 1.48 1ib9A15 ILE 11 HG13 0.03 -0.01 -0.27 -0.04 1.21 0.91 1ib9A15 ILE 11 HG23 0.01 -0.01 -0.33 -0.04 0.93 0.55 1ib9A15 ILE 11 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1ib9A15 LEU 12 H 0.01 0.14 0.02 -0.55 8.37 7.98 1ib9A15 LEU 12 HA 0.06 0.27 0.61 -0.75 4.35 4.54 1ib9A15 LEU 12 HB2 -0.28 0.01 0.10 -0.04 1.64 1.43 1ib9A15 LEU 12 HB3 -0.09 0.06 -0.16 -0.04 1.64 1.41 1ib9A15 LEU 12 HG -0.07 0.00 0.01 -0.04 1.64 1.55 1ib9A15 LEU 12 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.72 1ib9A15 LEU 12 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1ib9A15 LYS 13 H 0.07 0.16 -0.05 -0.55 8.42 8.05 1ib9A15 LYS 13 HA 0.11 0.10 0.73 -0.75 4.32 4.51 1ib9A15 LYS 13 HB2 0.04 -0.07 0.10 -0.04 1.87 1.90 1ib9A15 LYS 13 HB3 0.05 0.04 0.18 -0.04 1.79 2.01 1ib9A15 LYS 13 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1ib9A15 LYS 13 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1ib9A15 LYS 13 HD2 0.03 0.07 -0.06 -0.04 1.69 1.68 1ib9A15 LYS 13 HD3 0.04 0.06 -0.25 -0.04 1.68 1.49 1ib9A15 LYS 13 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 1ib9A15 LYS 13 HE3 0.01 0.07 0.00 -0.04 2.99 3.03 1ib9A15 LYS 14 H 0.19 0.12 0.19 -0.55 8.42 8.37 1ib9A15 LYS 14 HA -0.19 0.15 0.47 -0.75 4.32 3.99 1ib9A15 LYS 14 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.82 1ib9A15 LYS 14 HB3 -0.14 0.07 0.03 -0.04 1.79 1.71 1ib9A15 LYS 14 HG2 -0.27 0.10 0.10 -0.04 1.46 1.34 1ib9A15 LYS 14 HG3 0.18 -0.05 0.17 -0.04 1.46 1.72 1ib9A15 LYS 14 HD2 -0.06 0.03 0.02 -0.04 1.69 1.64 1ib9A15 LYS 14 HD3 0.07 -0.01 0.04 -0.04 1.68 1.74 1ib9A15 LYS 14 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1ib9A15 LYS 14 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1ib9A15 CYS 15 H -0.18 0.57 0.18 -0.55 8.50 8.52 1ib9A15 CYS 15 HA -0.03 0.09 0.55 -0.75 4.58 4.43 1ib9A15 CYS 15 HB2 -0.02 0.14 -0.25 -0.04 2.97 2.80 1ib9A15 CYS 15 HB3 -0.01 0.12 -0.34 -0.04 2.97 2.70 1ib9A15 ARG 16 H -0.03 0.10 0.07 -0.55 8.46 8.04 1ib9A15 ARG 16 HA -0.05 0.17 0.68 -0.75 4.34 4.38 1ib9A15 ARG 16 HB2 -0.02 -0.13 0.17 -0.04 1.90 1.87 1ib9A15 ARG 16 HB3 -0.03 0.02 0.03 -0.04 1.80 1.79 1ib9A15 ARG 16 HG2 -0.04 0.04 -0.05 -0.04 1.67 1.58 1ib9A15 ARG 16 HG3 -0.03 -0.00 -0.03 -0.04 1.67 1.56 1ib9A15 ARG 16 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1ib9A15 ARG 16 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1ib9A15 ARG 17 H -0.02 0.01 0.11 -0.55 8.46 8.01 1ib9A15 ARG 17 HA -0.01 0.24 0.70 -0.75 4.34 4.51 1ib9A15 ARG 17 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.91 1ib9A15 ARG 17 HB3 -0.01 0.07 0.00 -0.04 1.80 1.82 1ib9A15 ARG 17 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.61 1ib9A15 ARG 17 HG3 -0.01 -0.16 -0.35 -0.04 1.67 1.11 1ib9A15 ARG 17 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.12 1ib9A15 ARG 17 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.16 1ib9A15 ASP 18 H -0.01 0.17 0.11 -0.55 8.40 8.13 1ib9A15 ASP 18 HA -0.00 -0.08 0.35 -0.75 4.63 4.14 1ib9A15 ASP 18 HB2 -0.00 -0.04 0.18 -0.04 2.71 2.80 1ib9A15 ASP 18 HB3 0.00 0.16 0.06 -0.04 2.70 2.88 1ib9A15 SER 19 H -0.00 0.02 -0.11 -0.55 8.46 7.82 1ib9A15 SER 19 HA 0.00 0.41 0.43 -0.75 4.49 4.58 1ib9A15 SER 19 HB2 -0.00 0.06 0.12 -0.04 3.95 4.09 1ib9A15 SER 19 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1ib9A15 ASP 20 H -0.01 0.26 -1.01 -0.55 8.40 7.10 1ib9A15 ASP 20 HA -0.01 0.05 0.40 -0.75 4.63 4.33 1ib9A15 ASP 20 HB2 -0.01 -0.29 0.14 -0.04 2.71 2.51 1ib9A15 ASP 20 HB3 -0.02 0.11 0.04 -0.04 2.70 2.79 1ib9A15 CYS 21 H 0.00 0.16 -0.54 -0.55 8.50 7.57 1ib9A15 CYS 21 HA 0.01 0.11 0.54 -0.75 4.58 4.49 1ib9A15 CYS 21 HB2 0.01 -0.05 -0.05 -0.04 2.97 2.85 1ib9A15 CYS 21 HB3 0.01 0.12 -0.16 -0.04 2.97 2.90 1ib9A15 PRO 22 HA 0.01 0.11 0.59 -0.51 4.44 4.64 1ib9A15 PRO 22 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1ib9A15 PRO 22 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1ib9A15 PRO 22 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1ib9A15 PRO 22 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1ib9A15 PRO 22 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 1ib9A15 PRO 22 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 1ib9A15 GLY 23 H 0.00 0.07 0.16 -0.55 8.43 8.12 1ib9A15 GLY 23 HA2 0.00 0.00 0.35 -0.51 4.01 3.86 1ib9A15 GLY 23 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 1ib9A15 ALA 24 H 0.00 0.13 0.13 -0.55 8.40 8.12 1ib9A15 ALA 24 HA 0.00 0.15 0.52 -0.75 4.34 4.26 1ib9A15 ALA 24 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1ib9A15 CYS 25 H 0.01 0.03 -1.04 -0.55 8.50 6.95 1ib9A15 CYS 25 HA 0.01 0.02 0.30 -0.75 4.58 4.16 1ib9A15 CYS 25 HB2 0.01 0.18 -0.12 -0.04 2.97 2.99 1ib9A15 CYS 25 HB3 0.01 -0.04 0.10 -0.04 2.97 3.00 1ib9A15 ILE 26 H 0.01 0.30 0.16 -0.55 8.25 8.17 1ib9A15 ILE 26 HA 0.00 0.13 0.68 -0.75 4.18 4.23 1ib9A15 ILE 26 HB 0.01 0.01 -0.16 -0.04 1.89 1.71 1ib9A15 ILE 26 HG12 0.01 0.33 -0.34 -0.04 1.49 1.45 1ib9A15 ILE 26 HG13 0.01 -0.49 -0.31 -0.04 1.21 0.38 1ib9A15 ILE 26 HG23 0.00 -0.08 0.02 -0.04 0.93 0.83 1ib9A15 ILE 26 HD13 0.00 0.09 -0.43 -0.04 0.88 0.51 1ib9A15 CYS 27 H 0.00 0.04 0.05 -0.55 8.50 8.05 1ib9A15 CYS 27 HA 0.01 0.15 0.64 -0.75 4.58 4.63 1ib9A15 CYS 27 HB2 -0.01 0.20 -0.55 -0.04 2.97 2.57 1ib9A15 CYS 27 HB3 -0.01 -0.12 -0.22 -0.04 2.97 2.58 1ib9A15 ARG 28 H 0.04 0.53 -0.01 -0.55 8.46 8.46 1ib9A15 ARG 28 HA 0.02 0.00 0.34 -0.75 4.34 3.95 1ib9A15 ARG 28 HB2 0.08 0.06 0.07 -0.04 1.90 2.07 1ib9A15 ARG 28 HB3 0.04 -0.15 0.15 -0.04 1.80 1.80 1ib9A15 ARG 28 HG2 0.03 -0.13 0.02 -0.04 1.67 1.55 1ib9A15 ARG 28 HG3 0.04 0.17 -0.25 -0.04 1.67 1.59 1ib9A15 ARG 28 HD2 0.03 -0.09 0.04 -0.04 3.22 3.16 1ib9A15 ARG 28 HD3 0.03 -0.09 0.10 -0.04 3.22 3.21 1ib9A15 GLY 29 H 0.03 0.12 0.17 -0.55 8.43 8.20 1ib9A15 GLY 29 HA2 0.01 0.16 0.42 -0.51 4.01 4.09 1ib9A15 GLY 29 HA3 0.02 0.03 0.34 -0.51 4.01 3.89 1ib9A15 ASN 30 H 0.07 -0.02 -0.43 -0.55 8.53 7.59 1ib9A15 ASN 30 HA 0.08 0.15 0.52 -0.75 4.76 4.76 1ib9A15 ASN 30 HB2 0.22 0.05 0.03 -0.04 2.88 3.14 1ib9A15 ASN 30 HB3 0.08 -0.01 0.02 -0.04 2.79 2.85 1ib9A15 ASN 30 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.03 1ib9A15 ASN 30 HD22 0.06 0.08 -0.01 -0.04 7.74 7.84 1ib9A15 GLY 31 H 0.03 0.31 -0.49 -0.55 8.43 7.74 1ib9A15 GLY 31 HA2 -0.10 0.14 0.20 -0.51 4.01 3.74 1ib9A15 GLY 31 HA3 -0.21 0.10 0.56 -0.51 4.01 3.95 1ib9A15 TYR 32 H 0.11 0.01 -0.15 -0.55 8.29 7.72 1ib9A15 TYR 32 HA 0.00 0.07 0.52 -0.75 4.56 4.39 1ib9A15 TYR 32 HB2 0.00 -0.03 -0.16 -0.04 3.06 2.84 1ib9A15 TYR 32 HB3 0.00 -0.12 -0.38 -0.04 2.98 2.44 1ib9A15 TYR 32 HD2 0.00 -0.08 -0.36 -0.04 7.15 6.68 1ib9A15 TYR 32 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1ib9A15 CYS 33 H 0.13 0.48 -0.18 -0.55 8.50 8.38 1ib9A15 CYS 33 HA 0.04 0.24 0.42 -0.75 4.58 4.52 1ib9A15 CYS 33 HB2 0.06 -0.43 0.01 -0.04 2.97 2.57 1ib9A15 CYS 33 HB3 0.03 0.02 -0.05 -0.04 2.97 2.93 1ib9A15 GLY 34 H 0.03 0.47 0.19 -0.55 8.43 8.57 1ib9A15 GLY 34 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 1ib9A15 GLY 34 HA3 0.03 0.09 0.61 -0.51 4.01 4.22