============================================================================= 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 6.074 -10.692 0.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ha9A12 SER 1 H 0.01 0.57 0.14 -0.55 8.46 8.63 1ha9A12 SER 1 HA 0.01 0.15 0.06 -0.75 4.49 3.95 1ha9A12 SER 1 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 1ha9A12 SER 1 HB3 0.00 0.11 0.04 -0.04 3.93 4.04 1ha9A12 GLY 2 H 0.01 0.08 0.14 -0.55 8.43 8.11 1ha9A12 GLY 2 HA2 0.01 0.21 0.52 -0.51 4.01 4.23 1ha9A12 GLY 2 HA3 0.01 0.05 0.32 -0.51 4.01 3.87 1ha9A12 SER 3 H 0.00 0.01 -0.14 -0.55 8.46 7.79 1ha9A12 SER 3 HA 0.00 0.02 0.28 -0.75 4.49 4.04 1ha9A12 SER 3 HB2 0.00 0.19 0.05 -0.04 3.95 4.16 1ha9A12 SER 3 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 1ha9A12 ASP 4 H 0.00 0.32 -0.90 -0.55 8.40 7.28 1ha9A12 ASP 4 HA 0.00 0.11 0.44 -0.75 4.63 4.43 1ha9A12 ASP 4 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 1ha9A12 ASP 4 HB3 0.00 0.00 0.02 -0.04 2.70 2.68 1ha9A12 GLY 5 H 0.00 -0.03 -0.44 -0.55 8.43 7.41 1ha9A12 GLY 5 HA2 0.00 0.13 0.43 -0.51 4.01 4.06 1ha9A12 GLY 5 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 1ha9A12 GLY 6 H 0.00 0.03 -0.22 -0.55 8.43 7.70 1ha9A12 GLY 6 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 1ha9A12 GLY 6 HA3 0.00 0.09 0.37 -0.51 4.01 3.97 1ha9A12 VAL 7 H 0.00 0.14 0.08 -0.55 8.24 7.92 1ha9A12 VAL 7 HA 0.00 0.12 0.32 -0.75 4.13 3.82 1ha9A12 VAL 7 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 1ha9A12 VAL 7 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 1ha9A12 VAL 7 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1ha9A12 CYS 8 H 0.00 0.51 0.31 -0.55 8.50 8.78 1ha9A12 CYS 8 HA 0.01 0.14 0.71 -0.75 4.58 4.68 1ha9A12 CYS 8 HB2 0.01 -0.04 -0.12 -0.04 2.97 2.78 1ha9A12 CYS 8 HB3 0.01 -0.04 0.04 -0.04 2.97 2.93 1ha9A12 PRO 9 HA 0.00 0.08 0.61 -0.51 4.44 4.62 1ha9A12 PRO 9 HB2 0.01 0.07 0.07 -0.04 2.28 2.38 1ha9A12 PRO 9 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ha9A12 PRO 9 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 1ha9A12 PRO 9 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1ha9A12 PRO 9 HD2 0.01 0.08 -0.03 -0.04 3.68 3.70 1ha9A12 PRO 9 HD3 0.00 0.14 -0.05 -0.04 3.65 3.71 1ha9A12 LYS 10 H 0.00 0.25 0.19 -0.55 8.42 8.31 1ha9A12 LYS 10 HA 0.01 -0.07 0.21 -0.75 4.32 3.72 1ha9A12 LYS 10 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1ha9A12 LYS 10 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1ha9A12 LYS 10 HG2 0.00 -0.10 0.05 -0.04 1.46 1.38 1ha9A12 LYS 10 HG3 0.00 0.17 0.17 -0.04 1.46 1.76 1ha9A12 LYS 10 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1ha9A12 LYS 10 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.66 1ha9A12 LYS 10 HE2 -0.00 0.03 0.06 -0.04 2.99 3.04 1ha9A12 LYS 10 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 1ha9A12 ILE 11 H 0.02 0.15 0.19 -0.55 8.25 8.06 1ha9A12 ILE 11 HA 0.02 0.14 0.68 -0.75 4.18 4.26 1ha9A12 ILE 11 HB 0.03 -0.11 0.12 -0.04 1.89 1.89 1ha9A12 ILE 11 HG12 0.02 0.03 0.02 -0.04 1.49 1.53 1ha9A12 ILE 11 HG13 0.02 0.21 0.02 -0.04 1.21 1.42 1ha9A12 ILE 11 HG23 0.01 0.05 -0.09 -0.04 0.93 0.87 1ha9A12 ILE 11 HD13 0.04 -0.07 -0.04 -0.04 0.88 0.77 1ha9A12 LEU 12 H 0.04 0.18 0.09 -0.55 8.37 8.13 1ha9A12 LEU 12 HA 0.08 0.23 0.75 -0.75 4.35 4.65 1ha9A12 LEU 12 HB2 0.05 -0.00 0.11 -0.04 1.64 1.75 1ha9A12 LEU 12 HB3 0.05 0.02 0.17 -0.04 1.64 1.85 1ha9A12 LEU 12 HG -0.07 0.07 -0.10 -0.04 1.64 1.51 1ha9A12 LEU 12 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.70 1ha9A12 LEU 12 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 1ha9A12 LYS 13 H 0.09 0.09 -0.27 -0.55 8.42 7.78 1ha9A12 LYS 13 HA 0.05 0.04 0.64 -0.75 4.32 4.30 1ha9A12 LYS 13 HB2 0.04 -0.06 0.06 -0.04 1.87 1.87 1ha9A12 LYS 13 HB3 0.01 0.19 0.01 -0.04 1.79 1.96 1ha9A12 LYS 13 HG2 0.02 0.01 0.06 -0.04 1.46 1.52 1ha9A12 LYS 13 HG3 0.04 -0.13 0.05 -0.04 1.46 1.37 1ha9A12 LYS 13 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1ha9A12 LYS 13 HD3 0.02 0.03 0.07 -0.04 1.68 1.75 1ha9A12 LYS 13 HE2 0.00 0.05 0.06 -0.04 2.99 3.06 1ha9A12 LYS 13 HE3 0.01 -0.07 0.04 -0.04 2.99 2.92 1ha9A12 LYS 14 H -0.07 0.11 0.24 -0.55 8.42 8.14 1ha9A12 LYS 14 HA -0.55 0.14 0.82 -0.75 4.32 3.97 1ha9A12 LYS 14 HB2 -0.20 -0.07 0.14 -0.04 1.87 1.70 1ha9A12 LYS 14 HB3 -0.32 0.10 0.10 -0.04 1.79 1.63 1ha9A12 LYS 14 HG2 -1.40 0.07 0.08 -0.04 1.46 0.16 1ha9A12 LYS 14 HG3 -0.42 -0.01 0.12 -0.04 1.46 1.11 1ha9A12 LYS 14 HD2 -0.15 -0.04 0.05 -0.04 1.69 1.51 1ha9A12 LYS 14 HD3 -0.25 0.03 0.05 -0.04 1.68 1.47 1ha9A12 LYS 14 HE2 -0.14 0.03 0.02 -0.04 2.99 2.86 1ha9A12 LYS 14 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.96 1ha9A12 CYS 15 H -0.17 0.74 0.20 -0.55 8.50 8.72 1ha9A12 CYS 15 HA -0.05 0.11 0.69 -0.75 4.58 4.58 1ha9A12 CYS 15 HB2 -0.01 -0.07 -0.00 -0.04 2.97 2.84 1ha9A12 CYS 15 HB3 -0.01 0.11 -0.42 -0.04 2.97 2.61 1ha9A12 ARG 16 H -0.02 -0.00 0.17 -0.55 8.46 8.05 1ha9A12 ARG 16 HA -0.02 0.19 0.58 -0.75 4.34 4.33 1ha9A12 ARG 16 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 1ha9A12 ARG 16 HB3 -0.02 0.01 0.10 -0.04 1.80 1.86 1ha9A12 ARG 16 HG2 -0.03 0.10 0.01 -0.04 1.67 1.71 1ha9A12 ARG 16 HG3 -0.04 -0.04 -0.40 -0.04 1.67 1.14 1ha9A12 ARG 16 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1ha9A12 ARG 16 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1ha9A12 ARG 17 H -0.01 0.00 0.20 -0.55 8.46 8.10 1ha9A12 ARG 17 HA -0.00 0.21 0.66 -0.75 4.34 4.46 1ha9A12 ARG 17 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.91 1ha9A12 ARG 17 HB3 -0.01 0.16 -0.09 -0.04 1.80 1.83 1ha9A12 ARG 17 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 1ha9A12 ARG 17 HG3 -0.00 -0.18 -0.13 -0.04 1.67 1.31 1ha9A12 ARG 17 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.12 1ha9A12 ARG 17 HD3 -0.01 0.07 -0.06 -0.04 3.22 3.18 1ha9A12 ASP 18 H 0.00 0.24 0.16 -0.55 8.40 8.25 1ha9A12 ASP 18 HA 0.01 0.01 0.33 -0.75 4.63 4.23 1ha9A12 ASP 18 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 1ha9A12 ASP 18 HB3 0.01 0.19 0.13 -0.04 2.70 2.98 1ha9A12 SER 19 H 0.00 -0.01 -0.26 -0.55 8.46 7.65 1ha9A12 SER 19 HA 0.00 0.20 0.40 -0.75 4.49 4.35 1ha9A12 SER 19 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.83 1ha9A12 SER 19 HB3 -0.00 0.06 0.05 -0.04 3.93 4.00 1ha9A12 ASP 20 H -0.00 0.18 -0.51 -0.55 8.40 7.52 1ha9A12 ASP 20 HA -0.00 0.07 0.47 -0.75 4.63 4.42 1ha9A12 ASP 20 HB2 -0.00 0.14 0.04 -0.04 2.71 2.85 1ha9A12 ASP 20 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 1ha9A12 CYS 21 H 0.01 0.28 -0.49 -0.55 8.50 7.75 1ha9A12 CYS 21 HA 0.01 0.11 0.56 -0.75 4.58 4.50 1ha9A12 CYS 21 HB2 0.01 0.22 -0.24 -0.04 2.97 2.92 1ha9A12 CYS 21 HB3 0.02 -0.06 -0.15 -0.04 2.97 2.73 1ha9A12 PRO 22 HA 0.01 0.13 0.46 -0.51 4.44 4.53 1ha9A12 PRO 22 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 1ha9A12 PRO 22 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1ha9A12 PRO 22 HG2 0.01 -0.05 -0.03 -0.04 2.03 1.91 1ha9A12 PRO 22 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1ha9A12 PRO 22 HD2 0.02 -0.01 0.13 -0.04 3.68 3.78 1ha9A12 PRO 22 HD3 0.01 0.18 0.17 -0.04 3.65 3.98 1ha9A12 GLY 23 H 0.00 0.09 0.16 -0.55 8.43 8.14 1ha9A12 GLY 23 HA2 0.00 0.08 0.52 -0.51 4.01 4.10 1ha9A12 GLY 23 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 1ha9A12 ALA 24 H 0.00 0.43 0.18 -0.55 8.40 8.47 1ha9A12 ALA 24 HA 0.00 0.13 0.54 -0.75 4.34 4.26 1ha9A12 ALA 24 HB3 0.00 -0.04 -0.22 -0.04 1.41 1.12 1ha9A12 CYS 25 H 0.01 0.42 -0.14 -0.55 8.50 8.25 1ha9A12 CYS 25 HA 0.01 -0.00 0.41 -0.75 4.58 4.24 1ha9A12 CYS 25 HB2 0.01 0.22 -0.05 -0.04 2.97 3.11 1ha9A12 CYS 25 HB3 0.02 -0.06 0.01 -0.04 2.97 2.90 1ha9A12 ILE 26 H 0.01 0.54 0.16 -0.55 8.25 8.41 1ha9A12 ILE 26 HA 0.01 0.16 0.65 -0.75 4.18 4.25 1ha9A12 ILE 26 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 1ha9A12 ILE 26 HG12 0.01 0.01 -0.05 -0.04 1.49 1.43 1ha9A12 ILE 26 HG13 0.02 -0.09 -0.29 -0.04 1.21 0.80 1ha9A12 ILE 26 HG23 0.01 0.05 -0.16 -0.04 0.93 0.79 1ha9A12 ILE 26 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1ha9A12 CYS 27 H 0.01 0.13 -0.03 -0.55 8.50 8.06 1ha9A12 CYS 27 HA 0.03 0.15 0.59 -0.75 4.58 4.59 1ha9A12 CYS 27 HB2 0.01 0.11 -0.41 -0.04 2.97 2.64 1ha9A12 CYS 27 HB3 0.01 -0.04 -0.18 -0.04 2.97 2.72 1ha9A12 ARG 28 H 0.05 0.63 0.18 -0.55 8.46 8.77 1ha9A12 ARG 28 HA 0.02 0.07 0.36 -0.75 4.34 4.04 1ha9A12 ARG 28 HB2 0.06 0.07 0.02 -0.04 1.90 2.01 1ha9A12 ARG 28 HB3 0.03 -0.11 0.09 -0.04 1.80 1.77 1ha9A12 ARG 28 HG2 0.03 0.13 -0.04 -0.04 1.67 1.76 1ha9A12 ARG 28 HG3 0.03 0.05 -0.18 -0.04 1.67 1.53 1ha9A12 ARG 28 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 1ha9A12 ARG 28 HD3 0.02 -0.06 0.03 -0.04 3.22 3.17 1ha9A12 GLY 29 H 0.02 0.14 0.13 -0.55 8.43 8.18 1ha9A12 GLY 29 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1ha9A12 GLY 29 HA3 0.02 0.15 0.26 -0.51 4.01 3.93 1ha9A12 ASN 30 H 0.05 -0.01 -0.35 -0.55 8.53 7.67 1ha9A12 ASN 30 HA 0.06 0.17 0.60 -0.75 4.76 4.84 1ha9A12 ASN 30 HB2 0.08 0.06 0.09 -0.04 2.88 3.07 1ha9A12 ASN 30 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 1ha9A12 ASN 30 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.91 1ha9A12 ASN 30 HD22 -0.09 0.03 -0.10 -0.04 7.74 7.54 1ha9A12 GLY 31 H 0.07 0.33 -0.34 -0.55 8.43 7.94 1ha9A12 GLY 31 HA2 -0.01 0.12 0.57 -0.51 4.01 4.17 1ha9A12 GLY 31 HA3 0.00 0.11 0.24 -0.51 4.01 3.84 1ha9A12 TYR 32 H 0.18 0.03 -0.10 -0.55 8.29 7.86 1ha9A12 TYR 32 HA 0.00 0.15 0.81 -0.75 4.56 4.76 1ha9A12 TYR 32 HB2 0.00 -0.12 -0.10 -0.04 3.06 2.80 1ha9A12 TYR 32 HB3 0.00 0.13 -0.03 -0.04 2.98 3.03 1ha9A12 TYR 32 HD2 0.00 0.00 -0.51 -0.04 7.15 6.60 1ha9A12 TYR 32 HE2 0.00 0.06 -0.03 -0.04 6.85 6.85 1ha9A12 CYS 33 H 0.15 0.62 0.14 -0.55 8.50 8.87 1ha9A12 CYS 33 HA 0.05 0.20 0.61 -0.75 4.58 4.69 1ha9A12 CYS 33 HB2 0.07 -0.02 0.05 -0.04 2.97 3.03 1ha9A12 CYS 33 HB3 0.04 -0.04 -0.02 -0.04 2.97 2.91 1ha9A12 GLY 34 H 0.03 0.54 0.24 -0.55 8.43 8.69 1ha9A12 GLY 34 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1ha9A12 GLY 34 HA3 0.02 0.10 0.23 -0.51 4.01 3.84