============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 11 0.840 0.123 -11.089 -1.348 -99.200 -91.000 TYR 20 0.840 -8.373 6.376 -1.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b38A12 CYS 1 H 0.01 0.96 0.30 -0.55 8.50 9.23 2b38A12 CYS 1 HA 0.01 0.08 0.07 -0.75 4.58 3.98 2b38A12 CYS 1 HB2 0.02 -0.01 -0.12 -0.04 2.97 2.82 2b38A12 CYS 1 HB3 0.02 0.20 0.05 -0.04 2.97 3.20 2b38A12 GLY 2 H 0.01 0.15 0.18 -0.55 8.43 8.22 2b38A12 GLY 2 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 2b38A12 GLY 2 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 2b38A12 GLU 3 H 0.02 0.20 0.11 -0.55 8.60 8.38 2b38A12 GLU 3 HA 0.00 0.16 0.64 -0.75 4.29 4.34 2b38A12 GLU 3 HB2 0.02 0.18 -0.14 -0.04 2.09 2.11 2b38A12 GLU 3 HB3 0.03 -0.02 -0.21 -0.04 1.99 1.74 2b38A12 GLU 3 HG2 0.06 -0.12 -0.03 -0.04 2.34 2.21 2b38A12 GLU 3 HG3 0.04 0.00 -0.27 -0.04 2.34 2.07 2b38A12 THR 4 H 0.00 0.26 0.22 -0.55 8.28 8.21 2b38A12 THR 4 HA 0.02 0.00 0.89 -0.75 4.39 4.55 2b38A12 THR 4 HB -0.01 0.20 0.08 -0.04 4.32 4.54 2b38A12 THR 4 HG23 0.01 0.05 -0.11 -0.04 1.22 1.13 2b38A12 CYS 5 H 0.02 0.54 -0.07 -0.55 8.50 8.44 2b38A12 CYS 5 HA 0.05 0.11 0.36 -0.75 4.58 4.35 2b38A12 CYS 5 HB2 0.02 0.14 -0.06 -0.04 2.97 3.02 2b38A12 CYS 5 HB3 0.04 0.01 -0.64 -0.04 2.97 2.33 2b38A12 LEU 6 H -0.00 0.35 -0.62 -0.55 8.37 7.55 2b38A12 LEU 6 HA -0.02 0.14 0.34 -0.75 4.35 4.06 2b38A12 LEU 6 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 2b38A12 LEU 6 HB3 -0.02 0.06 0.00 -0.04 1.64 1.63 2b38A12 LEU 6 HG -0.03 -0.07 -0.04 -0.04 1.64 1.46 2b38A12 LEU 6 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 2b38A12 LEU 6 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.82 2b38A12 LEU 7 H 0.02 0.07 -0.14 -0.55 8.37 7.78 2b38A12 LEU 7 HA 0.02 0.15 0.47 -0.75 4.35 4.24 2b38A12 LEU 7 HB2 0.09 0.05 0.09 -0.04 1.64 1.83 2b38A12 LEU 7 HB3 0.04 -0.01 0.08 -0.04 1.64 1.70 2b38A12 LEU 7 HG 0.43 0.03 0.01 -0.04 1.64 2.06 2b38A12 LEU 7 HD13 0.11 0.06 0.02 -0.04 0.93 1.08 2b38A12 LEU 7 HD23 0.13 -0.16 -0.18 -0.04 0.89 0.65 2b38A12 GLY 8 H 0.04 -0.02 -0.86 -0.55 8.43 7.04 2b38A12 GLY 8 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 2b38A12 GLY 8 HA3 0.03 0.20 0.80 -0.51 4.01 4.52 2b38A12 THR 9 H 0.08 0.14 -0.15 -0.55 8.28 7.80 2b38A12 THR 9 HA 0.04 0.08 0.65 -0.75 4.39 4.40 2b38A12 THR 9 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 2b38A12 THR 9 HG23 0.01 0.03 -0.04 -0.04 1.22 1.17 2b38A12 CYS 10 H 0.05 0.12 -0.04 -0.55 8.50 8.08 2b38A12 CYS 10 HA 0.12 -0.02 0.24 -0.75 4.58 4.17 2b38A12 CYS 10 HB2 0.05 0.23 -0.11 -0.04 2.97 3.10 2b38A12 CYS 10 HB3 0.06 -0.09 -0.12 -0.04 2.97 2.78 2b38A12 TYR 11 H 0.26 0.04 0.18 -0.55 8.29 8.22 2b38A12 TYR 11 HA 0.00 0.18 0.56 -0.75 4.56 4.55 2b38A12 TYR 11 HB2 0.00 -0.06 0.16 -0.04 3.06 3.11 2b38A12 TYR 11 HB3 0.00 0.02 0.00 -0.04 2.98 2.96 2b38A12 TYR 11 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 2b38A12 TYR 11 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 2b38A12 THR 12 H 0.12 -0.09 -0.06 -0.55 8.28 7.70 2b38A12 THR 12 HA 0.06 0.09 0.50 -0.75 4.39 4.28 2b38A12 THR 12 HB 0.04 -0.05 -0.14 -0.04 4.32 4.13 2b38A12 THR 12 HG23 0.03 0.04 0.00 -0.04 1.22 1.25 2b38A12 THR 13 H 0.02 0.12 0.16 -0.55 8.28 8.04 2b38A12 THR 13 HA 0.01 0.15 0.56 -0.75 4.39 4.36 2b38A12 THR 13 HB 0.00 0.01 0.00 -0.04 4.32 4.30 2b38A12 THR 13 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 2b38A12 GLY 14 H 0.01 0.23 0.11 -0.55 8.43 8.23 2b38A12 GLY 14 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2b38A12 GLY 14 HA3 0.01 0.14 0.72 -0.51 4.01 4.37 2b38A12 CYS 15 H 0.02 0.16 -0.56 -0.55 8.50 7.57 2b38A12 CYS 15 HA 0.02 0.23 0.47 -0.75 4.58 4.54 2b38A12 CYS 15 HB2 0.03 0.07 -0.16 -0.04 2.97 2.87 2b38A12 CYS 15 HB3 0.02 -0.08 -0.29 -0.04 2.97 2.58 2b38A12 THR 16 H 0.02 0.69 0.27 -0.55 8.28 8.70 2b38A12 THR 16 HA 0.02 0.17 0.89 -0.75 4.39 4.72 2b38A12 THR 16 HB 0.01 0.01 0.01 -0.04 4.32 4.31 2b38A12 THR 16 HG23 0.01 0.01 -0.11 -0.04 1.22 1.10 2b38A12 CYS 17 H 0.02 0.19 0.13 -0.55 8.50 8.29 2b38A12 CYS 17 HA 0.03 0.08 0.54 -0.75 4.58 4.47 2b38A12 CYS 17 HB2 0.02 0.03 0.16 -0.04 2.97 3.13 2b38A12 CYS 17 HB3 0.02 0.07 -0.09 -0.04 2.97 2.93 2b38A12 ASN 18 H 0.04 0.68 0.32 -0.55 8.53 9.02 2b38A12 ASN 18 HA 0.03 0.21 0.87 -0.75 4.76 5.11 2b38A12 ASN 18 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 2b38A12 ASN 18 HB3 0.04 0.15 0.13 -0.04 2.79 3.07 2b38A12 ASN 18 HD21 0.06 0.27 -0.01 -0.04 7.03 7.31 2b38A12 ASN 18 HD22 0.13 0.01 -0.05 -0.04 7.74 7.78 2b38A12 LYS 19 H 0.04 0.22 0.17 -0.55 8.42 8.30 2b38A12 LYS 19 HA 0.04 0.12 0.35 -0.75 4.32 4.08 2b38A12 LYS 19 HB2 0.05 0.06 0.12 -0.04 1.87 2.06 2b38A12 LYS 19 HB3 0.04 0.02 0.18 -0.04 1.79 1.98 2b38A12 LYS 19 HG2 0.13 0.06 -0.39 -0.04 1.46 1.22 2b38A12 LYS 19 HG3 0.06 0.04 -0.02 -0.04 1.46 1.49 2b38A12 LYS 19 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 2b38A12 LYS 19 HD3 0.08 -0.28 0.01 -0.04 1.68 1.45 2b38A12 LYS 19 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2b38A12 LYS 19 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 2b38A12 TYR 20 H 0.17 0.03 -0.55 -0.55 8.29 7.39 2b38A12 TYR 20 HA 0.00 0.16 0.49 -0.75 4.56 4.46 2b38A12 TYR 20 HB2 0.00 -0.03 0.04 -0.04 3.06 3.03 2b38A12 TYR 20 HB3 0.00 -0.03 -0.02 -0.04 2.98 2.90 2b38A12 TYR 20 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 2b38A12 TYR 20 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 2b38A12 ARG 21 H 0.05 0.31 -0.68 -0.55 8.46 7.58 2b38A12 ARG 21 HA 0.01 0.05 0.20 -0.75 4.34 3.85 2b38A12 ARG 21 HB2 -0.05 0.06 -0.18 -0.04 1.90 1.69 2b38A12 ARG 21 HB3 -0.08 0.10 0.08 -0.04 1.80 1.85 2b38A12 ARG 21 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.50 2b38A12 ARG 21 HG3 -0.01 -0.33 -0.14 -0.04 1.67 1.15 2b38A12 ARG 21 HD2 0.00 0.16 0.01 -0.04 3.22 3.35 2b38A12 ARG 21 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2b38A12 VAL 22 H 0.07 0.24 -0.16 -0.55 8.24 7.84 2b38A12 VAL 22 HA 0.04 0.10 1.07 -0.75 4.13 4.58 2b38A12 VAL 22 HB 0.12 -0.08 -0.04 -0.04 2.12 2.08 2b38A12 VAL 22 HG13 0.06 0.03 -0.01 -0.04 0.97 1.01 2b38A12 VAL 22 HG23 0.15 0.08 -0.23 -0.04 0.95 0.92 2b38A12 CYS 23 H 0.03 0.40 0.24 -0.55 8.50 8.62 2b38A12 CYS 23 HA 0.03 0.54 0.66 -0.75 4.58 5.06 2b38A12 CYS 23 HB2 0.03 -0.00 -0.04 -0.04 2.97 2.92 2b38A12 CYS 23 HB3 0.03 -0.01 -0.25 -0.04 2.97 2.70 2b38A12 THR 24 H 0.02 0.74 0.41 -0.55 8.28 8.91 2b38A12 THR 24 HA 0.02 0.08 0.90 -0.75 4.39 4.63 2b38A12 THR 24 HB 0.01 0.14 0.04 -0.04 4.32 4.47 2b38A12 THR 24 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.14 2b38A12 LYS 25 H 0.01 0.08 0.09 -0.55 8.42 8.05 2b38A12 LYS 25 HA 0.01 0.38 0.91 -0.75 4.32 4.87 2b38A12 LYS 25 HB2 0.01 -0.08 -0.12 -0.04 1.87 1.64 2b38A12 LYS 25 HB3 0.01 0.25 0.07 -0.04 1.79 2.07 2b38A12 LYS 25 HG2 0.01 -0.42 0.14 -0.04 1.46 1.15 2b38A12 LYS 25 HG3 0.01 0.18 -0.24 -0.04 1.46 1.37 2b38A12 LYS 25 HD2 0.01 -0.00 -0.14 -0.04 1.69 1.51 2b38A12 LYS 25 HD3 0.01 0.09 -0.01 -0.04 1.68 1.73 2b38A12 LYS 25 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 2b38A12 LYS 25 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2b38A12 ASP 26 H 0.01 0.10 0.11 -0.55 8.40 8.07 2b38A12 ASP 26 HA 0.01 0.15 0.51 -0.75 4.63 4.54 2b38A12 ASP 26 HB2 0.00 0.06 0.02 -0.04 2.71 2.75 2b38A12 ASP 26 HB3 0.00 0.06 0.10 -0.04 2.70 2.83 2b38A12 GLY 27 H 0.01 -0.01 0.08 -0.55 8.43 7.96 2b38A12 GLY 27 HA2 0.00 0.11 0.32 -0.51 4.01 3.94 2b38A12 GLY 27 HA3 0.00 0.08 0.38 -0.51 4.01 3.97 2b38A12 SER 28 H 0.01 0.10 0.10 -0.55 8.46 8.12 2b38A12 SER 28 HA 0.00 0.14 0.44 -0.75 4.49 4.32 2b38A12 SER 28 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 2b38A12 SER 28 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2b38A12 VAL 29 H 0.00 0.15 0.14 -0.55 8.24 7.98 2b38A12 VAL 29 HA 0.00 0.13 0.37 -0.75 4.13 3.88 2b38A12 VAL 29 HB 0.00 -0.06 0.09 -0.04 2.12 2.11 2b38A12 VAL 29 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2b38A12 VAL 29 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 2b38A12 LEU 30 H 0.01 0.06 -0.31 -0.55 8.37 7.57 2b38A12 LEU 30 HA 0.01 0.30 0.84 -0.75 4.35 4.74 2b38A12 LEU 30 HB2 0.01 0.01 0.13 -0.04 1.64 1.75 2b38A12 LEU 30 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 2b38A12 LEU 30 HG 0.01 -0.11 -0.36 -0.04 1.64 1.13 2b38A12 LEU 30 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2b38A12 LEU 30 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2b38A12 ASN 31 H 0.01 0.70 -0.71 -0.55 8.53 7.98 2b38A12 ASN 31 HA 0.01 0.02 0.05 -0.75 4.76 4.09 2b38A12 ASN 31 HB2 0.01 0.08 -0.20 -0.04 2.88 2.73 2b38A12 ASN 31 HB3 0.01 0.06 0.14 -0.04 2.79 2.95 2b38A12 ASN 31 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 2b38A12 ASN 31 HD22 0.01 0.03 0.00 -0.04 7.74 7.74