============================================================================= 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 -5.723 9.335 -6.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib9A16 SER 1 H 0.02 0.55 0.06 -0.55 8.46 8.54 1ib9A16 SER 1 HA 0.01 0.01 0.11 -0.75 4.49 3.86 1ib9A16 SER 1 HB2 0.02 -0.03 -0.51 -0.04 3.95 3.39 1ib9A16 SER 1 HB3 0.01 0.10 -0.32 -0.04 3.93 3.69 1ib9A16 GLY 2 H 0.01 -0.03 0.02 -0.55 8.43 7.88 1ib9A16 GLY 2 HA2 0.01 0.21 0.60 -0.51 4.01 4.32 1ib9A16 GLY 2 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 1ib9A16 SER 3 H 0.01 0.53 -0.17 -0.55 8.46 8.28 1ib9A16 SER 3 HA 0.00 0.03 0.63 -0.75 4.49 4.40 1ib9A16 SER 3 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 1ib9A16 SER 3 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 1ib9A16 ASP 4 H 0.00 0.14 0.12 -0.55 8.40 8.12 1ib9A16 ASP 4 HA 0.00 -0.02 0.28 -0.75 4.63 4.14 1ib9A16 ASP 4 HB2 0.00 -0.06 -0.07 -0.04 2.71 2.54 1ib9A16 ASP 4 HB3 0.00 0.20 -0.07 -0.04 2.70 2.78 1ib9A16 GLY 5 H 0.00 0.16 -0.89 -0.55 8.43 7.16 1ib9A16 GLY 5 HA2 0.00 -0.09 0.32 -0.51 4.01 3.74 1ib9A16 GLY 5 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 1ib9A16 GLY 6 H 0.00 0.05 -0.01 -0.55 8.43 7.93 1ib9A16 GLY 6 HA2 0.00 -0.07 0.40 -0.51 4.01 3.84 1ib9A16 GLY 6 HA3 0.00 0.21 0.48 -0.51 4.01 4.19 1ib9A16 VAL 7 H 0.00 0.06 0.13 -0.55 8.24 7.88 1ib9A16 VAL 7 HA 0.00 0.16 0.64 -0.75 4.13 4.18 1ib9A16 VAL 7 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1ib9A16 VAL 7 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1ib9A16 VAL 7 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 1ib9A16 CYS 8 H 0.01 0.17 0.04 -0.55 8.50 8.17 1ib9A16 CYS 8 HA 0.01 0.15 0.74 -0.75 4.58 4.72 1ib9A16 CYS 8 HB2 0.01 0.09 -0.16 -0.04 2.97 2.87 1ib9A16 CYS 8 HB3 0.01 -0.01 0.17 -0.04 2.97 3.09 1ib9A16 PRO 9 HA 0.01 0.17 0.62 -0.51 4.44 4.73 1ib9A16 PRO 9 HB2 0.01 0.03 0.15 -0.04 2.28 2.42 1ib9A16 PRO 9 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1ib9A16 PRO 9 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 1ib9A16 PRO 9 HG3 0.00 0.02 -0.01 -0.04 2.03 2.01 1ib9A16 PRO 9 HD2 0.01 0.11 0.03 -0.04 3.68 3.78 1ib9A16 PRO 9 HD3 0.01 0.07 -0.26 -0.04 3.65 3.43 1ib9A16 LYS 10 H 0.01 0.07 -0.97 -0.55 8.42 6.98 1ib9A16 LYS 10 HA 0.01 0.04 0.58 -0.75 4.32 4.20 1ib9A16 LYS 10 HB2 0.02 -0.03 0.00 -0.04 1.87 1.82 1ib9A16 LYS 10 HB3 0.02 0.11 0.01 -0.04 1.79 1.90 1ib9A16 LYS 10 HG2 0.01 0.23 -0.06 -0.04 1.46 1.61 1ib9A16 LYS 10 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.36 1ib9A16 LYS 10 HD2 0.01 -0.16 -0.18 -0.04 1.69 1.31 1ib9A16 LYS 10 HD3 0.01 0.04 -0.43 -0.04 1.68 1.26 1ib9A16 LYS 10 HE2 0.01 -0.00 -0.17 -0.04 2.99 2.79 1ib9A16 LYS 10 HE3 0.01 0.15 -0.56 -0.04 2.99 2.54 1ib9A16 ILE 11 H 0.02 0.06 0.12 -0.55 8.25 7.91 1ib9A16 ILE 11 HA 0.02 0.16 0.54 -0.75 4.18 4.14 1ib9A16 ILE 11 HB 0.02 -0.06 0.14 -0.04 1.89 1.94 1ib9A16 ILE 11 HG12 0.03 0.04 -0.34 -0.04 1.49 1.19 1ib9A16 ILE 11 HG13 0.02 0.03 -0.03 -0.04 1.21 1.18 1ib9A16 ILE 11 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 1ib9A16 ILE 11 HD13 0.02 -0.00 0.00 -0.04 0.88 0.86 1ib9A16 LEU 12 H 0.03 0.12 0.08 -0.55 8.37 8.05 1ib9A16 LEU 12 HA 0.11 0.09 0.35 -0.75 4.35 4.15 1ib9A16 LEU 12 HB2 0.03 -0.01 0.20 -0.04 1.64 1.82 1ib9A16 LEU 12 HB3 0.03 0.03 0.12 -0.04 1.64 1.78 1ib9A16 LEU 12 HG -0.02 -0.04 0.08 -0.04 1.64 1.62 1ib9A16 LEU 12 HD13 -0.05 0.01 0.03 -0.04 0.93 0.87 1ib9A16 LEU 12 HD23 -0.14 0.02 -0.04 -0.04 0.89 0.69 1ib9A16 LYS 13 H 0.13 0.61 0.43 -0.55 8.42 9.03 1ib9A16 LYS 13 HA 0.06 0.09 0.84 -0.75 4.32 4.56 1ib9A16 LYS 13 HB2 0.04 0.02 0.17 -0.04 1.87 2.06 1ib9A16 LYS 13 HB3 0.01 0.12 0.05 -0.04 1.79 1.93 1ib9A16 LYS 13 HG2 0.04 -0.11 -0.38 -0.04 1.46 0.96 1ib9A16 LYS 13 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1ib9A16 LYS 13 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1ib9A16 LYS 13 HD3 0.03 0.04 0.06 -0.04 1.68 1.76 1ib9A16 LYS 13 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1ib9A16 LYS 13 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1ib9A16 LYS 14 H -0.08 0.11 0.13 -0.55 8.42 8.03 1ib9A16 LYS 14 HA -0.59 0.11 0.59 -0.75 4.32 3.67 1ib9A16 LYS 14 HB2 -0.20 -0.06 0.06 -0.04 1.87 1.63 1ib9A16 LYS 14 HB3 -0.36 0.11 0.06 -0.04 1.79 1.56 1ib9A16 LYS 14 HG2 -1.57 0.08 0.03 -0.04 1.46 -0.05 1ib9A16 LYS 14 HG3 -0.27 -0.06 0.07 -0.04 1.46 1.16 1ib9A16 LYS 14 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.52 1ib9A16 LYS 14 HD3 -0.14 -0.04 0.02 -0.04 1.68 1.47 1ib9A16 LYS 14 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.80 1ib9A16 LYS 14 HE3 -0.24 0.02 0.01 -0.04 2.99 2.74 1ib9A16 CYS 15 H -0.21 0.52 -0.07 -0.55 8.50 8.19 1ib9A16 CYS 15 HA -0.05 0.12 0.68 -0.75 4.58 4.58 1ib9A16 CYS 15 HB2 -0.02 0.19 -0.24 -0.04 2.97 2.86 1ib9A16 CYS 15 HB3 -0.02 0.07 -0.34 -0.04 2.97 2.63 1ib9A16 ARG 16 H -0.04 0.16 0.06 -0.55 8.46 8.09 1ib9A16 ARG 16 HA -0.04 0.12 0.48 -0.75 4.34 4.15 1ib9A16 ARG 16 HB2 -0.03 0.03 0.07 -0.04 1.90 1.92 1ib9A16 ARG 16 HB3 -0.02 -0.07 0.11 -0.04 1.80 1.77 1ib9A16 ARG 16 HG2 -0.02 -0.00 -0.20 -0.04 1.67 1.41 1ib9A16 ARG 16 HG3 -0.02 0.02 0.02 -0.04 1.67 1.64 1ib9A16 ARG 16 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1ib9A16 ARG 16 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1ib9A16 ARG 17 H -0.02 0.05 0.02 -0.55 8.46 7.95 1ib9A16 ARG 17 HA -0.01 0.25 0.62 -0.75 4.34 4.44 1ib9A16 ARG 17 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.88 1ib9A16 ARG 17 HB3 -0.01 0.11 -0.11 -0.04 1.80 1.75 1ib9A16 ARG 17 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1ib9A16 ARG 17 HG3 -0.01 -0.13 -0.26 -0.04 1.67 1.23 1ib9A16 ARG 17 HD2 -0.01 0.06 -0.10 -0.04 3.22 3.13 1ib9A16 ARG 17 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.13 1ib9A16 ASP 18 H -0.00 0.19 0.09 -0.55 8.40 8.13 1ib9A16 ASP 18 HA 0.00 -0.01 0.27 -0.75 4.63 4.14 1ib9A16 ASP 18 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.80 1ib9A16 ASP 18 HB3 0.00 0.13 0.09 -0.04 2.70 2.88 1ib9A16 SER 19 H -0.00 0.02 -0.15 -0.55 8.46 7.78 1ib9A16 SER 19 HA -0.00 0.38 0.48 -0.75 4.49 4.59 1ib9A16 SER 19 HB2 -0.00 0.06 0.11 -0.04 3.95 4.08 1ib9A16 SER 19 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 1ib9A16 ASP 20 H -0.01 0.26 -0.84 -0.55 8.40 7.27 1ib9A16 ASP 20 HA -0.01 0.06 0.40 -0.75 4.63 4.32 1ib9A16 ASP 20 HB2 -0.02 -0.23 0.11 -0.04 2.71 2.53 1ib9A16 ASP 20 HB3 -0.02 0.12 0.06 -0.04 2.70 2.82 1ib9A16 CYS 21 H -0.00 0.15 -0.49 -0.55 8.50 7.61 1ib9A16 CYS 21 HA -0.00 0.09 0.52 -0.75 4.58 4.43 1ib9A16 CYS 21 HB2 0.01 -0.08 -0.01 -0.04 2.97 2.84 1ib9A16 CYS 21 HB3 0.01 0.15 -0.08 -0.04 2.97 3.00 1ib9A16 PRO 22 HA 0.00 0.13 0.52 -0.51 4.44 4.59 1ib9A16 PRO 22 HB2 0.01 -0.04 -0.00 -0.04 2.28 2.21 1ib9A16 PRO 22 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1ib9A16 PRO 22 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1ib9A16 PRO 22 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1ib9A16 PRO 22 HD2 0.01 0.02 0.19 -0.04 3.68 3.87 1ib9A16 PRO 22 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 1ib9A16 GLY 23 H 0.00 0.06 0.15 -0.55 8.43 8.10 1ib9A16 GLY 23 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1ib9A16 GLY 23 HA3 0.01 0.01 0.45 -0.51 4.01 3.96 1ib9A16 ALA 24 H 0.00 0.11 0.19 -0.55 8.40 8.16 1ib9A16 ALA 24 HA 0.00 0.13 0.53 -0.75 4.34 4.24 1ib9A16 ALA 24 HB3 0.00 0.01 0.18 -0.04 1.41 1.56 1ib9A16 CYS 25 H 0.01 0.04 -0.87 -0.55 8.50 7.12 1ib9A16 CYS 25 HA 0.01 -0.07 0.30 -0.75 4.58 4.06 1ib9A16 CYS 25 HB2 0.01 0.22 -0.08 -0.04 2.97 3.08 1ib9A16 CYS 25 HB3 0.01 -0.04 0.13 -0.04 2.97 3.04 1ib9A16 ILE 26 H 0.01 0.12 0.17 -0.55 8.25 8.00 1ib9A16 ILE 26 HA 0.00 0.14 0.71 -0.75 4.18 4.28 1ib9A16 ILE 26 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 1ib9A16 ILE 26 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 1ib9A16 ILE 26 HG13 0.01 0.06 -0.51 -0.04 1.21 0.72 1ib9A16 ILE 26 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.86 1ib9A16 ILE 26 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1ib9A16 CYS 27 H 0.01 0.06 0.12 -0.55 8.50 8.14 1ib9A16 CYS 27 HA 0.02 0.12 0.83 -0.75 4.58 4.79 1ib9A16 CYS 27 HB2 -0.00 0.13 -0.63 -0.04 2.97 2.43 1ib9A16 CYS 27 HB3 0.00 -0.12 -0.18 -0.04 2.97 2.63 1ib9A16 ARG 28 H 0.04 0.53 0.09 -0.55 8.46 8.57 1ib9A16 ARG 28 HA 0.03 0.05 0.44 -0.75 4.34 4.10 1ib9A16 ARG 28 HB2 0.08 0.01 0.11 -0.04 1.90 2.06 1ib9A16 ARG 28 HB3 0.04 -0.19 0.17 -0.04 1.80 1.78 1ib9A16 ARG 28 HG2 0.04 -0.12 -0.20 -0.04 1.67 1.35 1ib9A16 ARG 28 HG3 0.05 0.23 -0.06 -0.04 1.67 1.86 1ib9A16 ARG 28 HD2 0.02 -0.09 0.04 -0.04 3.22 3.14 1ib9A16 ARG 28 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 1ib9A16 GLY 29 H 0.03 0.14 0.18 -0.55 8.43 8.23 1ib9A16 GLY 29 HA2 0.02 0.20 0.54 -0.51 4.01 4.26 1ib9A16 GLY 29 HA3 0.02 0.04 0.34 -0.51 4.01 3.91 1ib9A16 ASN 30 H 0.06 -0.02 -0.20 -0.55 8.53 7.83 1ib9A16 ASN 30 HA 0.07 0.17 0.53 -0.75 4.76 4.77 1ib9A16 ASN 30 HB2 0.08 0.05 0.04 -0.04 2.88 3.02 1ib9A16 ASN 30 HB3 0.04 0.00 0.04 -0.04 2.79 2.83 1ib9A16 ASN 30 HD21 0.04 0.08 -0.01 -0.04 7.03 7.10 1ib9A16 ASN 30 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1ib9A16 GLY 31 H 0.08 0.14 -0.53 -0.55 8.43 7.57 1ib9A16 GLY 31 HA2 -0.02 0.18 0.21 -0.51 4.01 3.88 1ib9A16 GLY 31 HA3 -0.01 0.13 0.60 -0.51 4.01 4.23 1ib9A16 TYR 32 H 0.17 0.01 -0.05 -0.55 8.29 7.86 1ib9A16 TYR 32 HA 0.00 0.08 0.75 -0.75 4.56 4.64 1ib9A16 TYR 32 HB2 0.00 -0.06 -0.14 -0.04 3.06 2.82 1ib9A16 TYR 32 HB3 0.00 0.04 -0.07 -0.04 2.98 2.91 1ib9A16 TYR 32 HD2 0.00 -0.08 -0.60 -0.04 7.15 6.42 1ib9A16 TYR 32 HE2 0.00 0.05 -0.11 -0.04 6.85 6.76 1ib9A16 CYS 33 H 0.12 0.56 0.18 -0.55 8.50 8.81 1ib9A16 CYS 33 HA 0.04 0.14 0.44 -0.75 4.58 4.44 1ib9A16 CYS 33 HB2 0.07 0.03 0.14 -0.04 2.97 3.17 1ib9A16 CYS 33 HB3 0.04 -0.04 -0.03 -0.04 2.97 2.90 1ib9A16 GLY 34 H 0.03 0.51 0.19 -0.55 8.43 8.60 1ib9A16 GLY 34 HA2 0.02 0.04 0.20 -0.51 4.01 3.76 1ib9A16 GLY 34 HA3 0.03 0.13 0.63 -0.51 4.01 4.28