============================================================================= 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 0.653 -11.054 3.694 -99.200 -91.000 TYR 20 0.840 -9.195 5.818 -0.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b38A10 CYS 1 H 0.01 0.85 -0.77 -0.55 8.50 8.04 2b38A10 CYS 1 HA 0.01 0.07 0.09 -0.75 4.58 4.00 2b38A10 CYS 1 HB2 0.01 0.09 -0.19 -0.04 2.97 2.84 2b38A10 CYS 1 HB3 0.01 -0.05 -0.43 -0.04 2.97 2.46 2b38A10 GLY 2 H 0.01 0.15 -0.01 -0.55 8.43 8.04 2b38A10 GLY 2 HA2 0.02 0.30 0.89 -0.51 4.01 4.70 2b38A10 GLY 2 HA3 0.01 -0.03 0.34 -0.51 4.01 3.83 2b38A10 GLU 3 H 0.02 0.57 0.27 -0.55 8.60 8.91 2b38A10 GLU 3 HA 0.01 0.06 0.43 -0.75 4.29 4.04 2b38A10 GLU 3 HB2 0.01 0.22 0.01 -0.04 2.09 2.28 2b38A10 GLU 3 HB3 0.01 -0.05 -0.17 -0.04 1.99 1.74 2b38A10 GLU 3 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2b38A10 GLU 3 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 2b38A10 THR 4 H 0.00 0.17 0.20 -0.55 8.28 8.09 2b38A10 THR 4 HA -0.01 0.23 1.10 -0.75 4.39 4.95 2b38A10 THR 4 HB -0.04 0.10 0.04 -0.04 4.32 4.38 2b38A10 THR 4 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 2b38A10 CYS 5 H -0.02 0.87 0.10 -0.55 8.50 8.90 2b38A10 CYS 5 HA 0.02 0.07 0.39 -0.75 4.58 4.30 2b38A10 CYS 5 HB2 -0.01 0.11 -0.03 -0.04 2.97 3.01 2b38A10 CYS 5 HB3 0.01 -0.04 -0.74 -0.04 2.97 2.16 2b38A10 LEU 6 H -0.00 0.51 -0.46 -0.55 8.37 7.87 2b38A10 LEU 6 HA -0.02 0.13 0.34 -0.75 4.35 4.04 2b38A10 LEU 6 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 2b38A10 LEU 6 HB3 -0.01 0.04 0.01 -0.04 1.64 1.65 2b38A10 LEU 6 HG -0.01 -0.02 -0.03 -0.04 1.64 1.53 2b38A10 LEU 6 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2b38A10 LEU 6 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2b38A10 LEU 7 H 0.02 0.08 -0.30 -0.55 8.37 7.62 2b38A10 LEU 7 HA 0.01 0.19 0.56 -0.75 4.35 4.35 2b38A10 LEU 7 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 2b38A10 LEU 7 HB3 0.02 0.04 0.17 -0.04 1.64 1.84 2b38A10 LEU 7 HG 0.00 -0.08 -0.03 -0.04 1.64 1.50 2b38A10 LEU 7 HD13 -0.04 0.00 0.01 -0.04 0.93 0.87 2b38A10 LEU 7 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 2b38A10 GLY 8 H 0.01 0.42 -1.05 -0.55 8.43 7.27 2b38A10 GLY 8 HA2 0.01 0.06 0.32 -0.51 4.01 3.88 2b38A10 GLY 8 HA3 0.03 0.15 0.64 -0.51 4.01 4.31 2b38A10 THR 9 H 0.09 0.28 -0.77 -0.55 8.28 7.33 2b38A10 THR 9 HA 0.01 0.04 0.50 -0.75 4.39 4.19 2b38A10 THR 9 HB -0.03 0.01 -0.15 -0.04 4.32 4.10 2b38A10 THR 9 HG23 -0.11 0.02 -0.15 -0.04 1.22 0.94 2b38A10 CYS 10 H 0.02 0.14 -0.06 -0.55 8.50 8.05 2b38A10 CYS 10 HA 0.14 0.09 0.58 -0.75 4.58 4.63 2b38A10 CYS 10 HB2 0.02 0.03 -0.06 -0.04 2.97 2.92 2b38A10 CYS 10 HB3 0.05 -0.02 -0.12 -0.04 2.97 2.84 2b38A10 TYR 11 H 0.32 0.16 0.08 -0.55 8.29 8.30 2b38A10 TYR 11 HA -0.00 0.21 0.56 -0.75 4.56 4.57 2b38A10 TYR 11 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.10 2b38A10 TYR 11 HB3 -0.00 0.01 0.18 -0.04 2.98 3.12 2b38A10 TYR 11 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 2b38A10 TYR 11 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 2b38A10 THR 12 H 0.06 0.09 -0.94 -0.55 8.28 6.94 2b38A10 THR 12 HA 0.05 0.12 0.66 -0.75 4.39 4.46 2b38A10 THR 12 HB 0.02 0.04 -0.20 -0.04 4.32 4.14 2b38A10 THR 12 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2b38A10 THR 13 H 0.02 0.12 0.12 -0.55 8.28 8.00 2b38A10 THR 13 HA 0.00 0.07 0.51 -0.75 4.39 4.22 2b38A10 THR 13 HB 0.01 0.03 0.00 -0.04 4.32 4.31 2b38A10 THR 13 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 2b38A10 GLY 14 H -0.00 0.17 0.21 -0.55 8.43 8.26 2b38A10 GLY 14 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2b38A10 GLY 14 HA3 0.00 0.10 0.58 -0.51 4.01 4.18 2b38A10 CYS 15 H -0.00 0.22 -0.24 -0.55 8.50 7.92 2b38A10 CYS 15 HA 0.00 0.50 0.98 -0.75 4.58 5.31 2b38A10 CYS 15 HB2 0.01 0.04 -0.13 -0.04 2.97 2.84 2b38A10 CYS 15 HB3 0.01 -0.09 -0.16 -0.04 2.97 2.69 2b38A10 THR 16 H -0.00 0.67 0.19 -0.55 8.28 8.60 2b38A10 THR 16 HA -0.02 0.16 0.76 -0.75 4.39 4.53 2b38A10 THR 16 HB -0.01 0.02 -0.09 -0.04 4.32 4.20 2b38A10 THR 16 HG23 -0.01 0.09 -0.20 -0.04 1.22 1.06 2b38A10 CYS 17 H -0.02 0.19 0.08 -0.55 8.50 8.20 2b38A10 CYS 17 HA 0.00 0.09 0.55 -0.75 4.58 4.47 2b38A10 CYS 17 HB2 -0.01 0.02 0.13 -0.04 2.97 3.07 2b38A10 CYS 17 HB3 -0.00 0.08 -0.10 -0.04 2.97 2.92 2b38A10 ASN 18 H 0.02 0.61 0.18 -0.55 8.53 8.79 2b38A10 ASN 18 HA 0.02 0.18 0.66 -0.75 4.76 4.87 2b38A10 ASN 18 HB2 0.03 0.06 0.04 -0.04 2.88 2.97 2b38A10 ASN 18 HB3 0.05 0.18 0.20 -0.04 2.79 3.18 2b38A10 ASN 18 HD21 0.11 0.05 -0.08 -0.04 7.03 7.07 2b38A10 ASN 18 HD22 0.11 0.05 -0.02 -0.04 7.74 7.84 2b38A10 LYS 19 H 0.04 0.21 0.18 -0.55 8.42 8.29 2b38A10 LYS 19 HA 0.04 0.12 0.37 -0.75 4.32 4.09 2b38A10 LYS 19 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 2b38A10 LYS 19 HB3 0.03 0.05 0.17 -0.04 1.79 2.00 2b38A10 LYS 19 HG2 0.04 -0.02 0.12 -0.04 1.46 1.56 2b38A10 LYS 19 HG3 0.09 -0.01 -0.02 -0.04 1.46 1.47 2b38A10 LYS 19 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2b38A10 LYS 19 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 2b38A10 LYS 19 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2b38A10 LYS 19 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2b38A10 TYR 20 H 0.15 0.05 -0.39 -0.55 8.29 7.55 2b38A10 TYR 20 HA 0.00 0.17 0.52 -0.75 4.56 4.50 2b38A10 TYR 20 HB2 0.00 -0.03 0.05 -0.04 3.06 3.05 2b38A10 TYR 20 HB3 0.00 -0.01 0.01 -0.04 2.98 2.93 2b38A10 TYR 20 HD2 0.00 0.00 0.01 -0.04 7.15 7.12 2b38A10 TYR 20 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 2b38A10 ARG 21 H 0.03 0.32 -0.93 -0.55 8.46 7.33 2b38A10 ARG 21 HA -0.02 0.09 0.25 -0.75 4.34 3.91 2b38A10 ARG 21 HB2 -0.08 0.05 -0.10 -0.04 1.90 1.74 2b38A10 ARG 21 HB3 -0.15 0.09 0.07 -0.04 1.80 1.77 2b38A10 ARG 21 HG2 -0.04 -0.36 0.03 -0.04 1.67 1.26 2b38A10 ARG 21 HG3 -0.03 0.10 0.06 -0.04 1.67 1.76 2b38A10 ARG 21 HD2 -0.08 -0.07 -0.06 -0.04 3.22 2.97 2b38A10 ARG 21 HD3 -0.03 0.19 -0.03 -0.04 3.22 3.31 2b38A10 VAL 22 H 0.03 0.26 -0.18 -0.55 8.24 7.81 2b38A10 VAL 22 HA 0.00 0.16 1.11 -0.75 4.13 4.65 2b38A10 VAL 22 HB 0.07 -0.11 -0.01 -0.04 2.12 2.03 2b38A10 VAL 22 HG13 0.04 0.06 -0.13 -0.04 0.97 0.91 2b38A10 VAL 22 HG23 0.11 0.05 -0.27 -0.04 0.95 0.81 2b38A10 CYS 23 H 0.01 0.63 0.27 -0.55 8.50 8.86 2b38A10 CYS 23 HA 0.01 0.26 0.47 -0.75 4.58 4.56 2b38A10 CYS 23 HB2 0.01 -0.06 -0.08 -0.04 2.97 2.80 2b38A10 CYS 23 HB3 0.01 0.02 -0.18 -0.04 2.97 2.79 2b38A10 THR 24 H 0.01 0.73 0.32 -0.55 8.28 8.79 2b38A10 THR 24 HA 0.01 0.63 0.76 -0.75 4.39 5.03 2b38A10 THR 24 HB 0.01 0.17 -0.06 -0.04 4.32 4.40 2b38A10 THR 24 HG23 0.02 -0.01 -0.48 -0.04 1.22 0.71 2b38A10 LYS 25 H 0.01 0.37 0.24 -0.55 8.42 8.49 2b38A10 LYS 25 HA 0.00 0.45 0.88 -0.75 4.32 4.91 2b38A10 LYS 25 HB2 0.00 0.27 0.24 -0.04 1.87 2.34 2b38A10 LYS 25 HB3 0.00 -0.19 0.14 -0.04 1.79 1.71 2b38A10 LYS 25 HG2 0.00 0.20 0.19 -0.04 1.46 1.81 2b38A10 LYS 25 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2b38A10 LYS 25 HD2 0.00 -0.02 -0.24 -0.04 1.69 1.39 2b38A10 LYS 25 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2b38A10 LYS 25 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2b38A10 LYS 25 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2b38A10 ASP 26 H 0.01 -0.11 0.07 -0.55 8.40 7.82 2b38A10 ASP 26 HA 0.00 0.15 0.37 -0.75 4.63 4.39 2b38A10 ASP 26 HB2 0.00 0.01 -0.00 -0.04 2.71 2.68 2b38A10 ASP 26 HB3 -0.00 0.21 0.02 -0.04 2.70 2.90 2b38A10 GLY 27 H 0.01 -0.09 0.23 -0.55 8.43 8.03 2b38A10 GLY 27 HA2 0.01 0.13 0.53 -0.51 4.01 4.17 2b38A10 GLY 27 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 2b38A10 SER 28 H 0.01 -0.02 0.24 -0.55 8.46 8.14 2b38A10 SER 28 HA 0.01 0.16 0.68 -0.75 4.49 4.58 2b38A10 SER 28 HB2 0.00 0.04 0.18 -0.04 3.95 4.13 2b38A10 SER 28 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2b38A10 VAL 29 H 0.01 0.17 0.22 -0.55 8.24 8.08 2b38A10 VAL 29 HA 0.02 0.23 0.48 -0.75 4.13 4.09 2b38A10 VAL 29 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 2b38A10 VAL 29 HG13 0.02 0.02 0.08 -0.04 0.97 1.05 2b38A10 VAL 29 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 2b38A10 LEU 30 H 0.01 -0.14 -0.61 -0.55 8.37 7.08 2b38A10 LEU 30 HA 0.01 0.07 0.39 -0.75 4.35 4.06 2b38A10 LEU 30 HB2 0.00 -0.05 0.02 -0.04 1.64 1.58 2b38A10 LEU 30 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 2b38A10 LEU 30 HG 0.00 0.05 0.00 -0.04 1.64 1.65 2b38A10 LEU 30 HD13 0.00 -0.04 0.01 -0.04 0.93 0.87 2b38A10 LEU 30 HD23 0.00 0.01 -0.00 -0.04 0.89 0.87 2b38A10 ASN 31 H 0.01 0.11 0.07 -0.55 8.53 8.17 2b38A10 ASN 31 HA 0.00 -0.01 0.19 -0.75 4.76 4.19 2b38A10 ASN 31 HB2 0.00 -0.10 -0.17 -0.04 2.88 2.58 2b38A10 ASN 31 HB3 0.00 0.23 0.29 -0.04 2.79 3.28 2b38A10 ASN 31 HD21 0.00 0.13 0.09 -0.04 7.03 7.21 2b38A10 ASN 31 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73