============================================================================= 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 -0.221 -10.700 -1.161 -99.200 -91.000 TYR 20 0.840 -8.925 5.657 -1.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b38A13 CYS 1 H 0.01 0.34 -0.23 -0.55 8.50 8.07 2b38A13 CYS 1 HA 0.01 0.07 0.15 -0.75 4.58 4.06 2b38A13 CYS 1 HB2 0.01 0.16 -0.07 -0.04 2.97 3.03 2b38A13 CYS 1 HB3 0.02 0.13 0.05 -0.04 2.97 3.13 2b38A13 GLY 2 H 0.01 0.76 0.21 -0.55 8.43 8.87 2b38A13 GLY 2 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2b38A13 GLY 2 HA3 0.01 -0.01 0.39 -0.51 4.01 3.90 2b38A13 GLU 3 H 0.01 0.08 -0.29 -0.55 8.60 7.86 2b38A13 GLU 3 HA -0.00 0.22 0.83 -0.75 4.29 4.58 2b38A13 GLU 3 HB2 0.01 0.10 -0.09 -0.04 2.09 2.08 2b38A13 GLU 3 HB3 0.02 -0.06 -0.09 -0.04 1.99 1.82 2b38A13 GLU 3 HG2 0.01 -0.01 0.13 -0.04 2.34 2.44 2b38A13 GLU 3 HG3 -0.01 0.09 0.09 -0.04 2.34 2.47 2b38A13 THR 4 H -0.00 0.24 0.23 -0.55 8.28 8.19 2b38A13 THR 4 HA 0.00 0.02 0.98 -0.75 4.39 4.64 2b38A13 THR 4 HB -0.04 0.17 0.08 -0.04 4.32 4.49 2b38A13 THR 4 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.04 2b38A13 CYS 5 H -0.00 0.58 -0.09 -0.55 8.50 8.44 2b38A13 CYS 5 HA 0.06 0.13 0.36 -0.75 4.58 4.37 2b38A13 CYS 5 HB2 0.01 0.13 -0.07 -0.04 2.97 3.00 2b38A13 CYS 5 HB3 0.03 -0.03 -0.63 -0.04 2.97 2.31 2b38A13 LEU 6 H 0.00 0.42 -0.60 -0.55 8.37 7.64 2b38A13 LEU 6 HA -0.02 0.13 0.32 -0.75 4.35 4.03 2b38A13 LEU 6 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 2b38A13 LEU 6 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.62 2b38A13 LEU 6 HG -0.01 0.03 -0.15 -0.04 1.64 1.46 2b38A13 LEU 6 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2b38A13 LEU 6 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 2b38A13 LEU 7 H 0.06 0.08 -0.19 -0.55 8.37 7.77 2b38A13 LEU 7 HA 0.04 0.15 0.52 -0.75 4.35 4.32 2b38A13 LEU 7 HB2 0.29 0.02 0.04 -0.04 1.64 1.95 2b38A13 LEU 7 HB3 0.15 0.04 0.08 -0.04 1.64 1.86 2b38A13 LEU 7 HG 0.20 0.02 0.02 -0.04 1.64 1.84 2b38A13 LEU 7 HD13 0.04 0.02 -0.03 -0.04 0.93 0.91 2b38A13 LEU 7 HD23 -0.07 -0.04 0.02 -0.04 0.89 0.76 2b38A13 GLY 8 H 0.05 0.08 -0.77 -0.55 8.43 7.24 2b38A13 GLY 8 HA2 0.01 0.07 0.27 -0.51 4.01 3.86 2b38A13 GLY 8 HA3 0.02 0.19 0.81 -0.51 4.01 4.51 2b38A13 THR 9 H 0.06 0.19 -0.14 -0.55 8.28 7.84 2b38A13 THR 9 HA 0.02 0.09 0.61 -0.75 4.39 4.35 2b38A13 THR 9 HB -0.04 0.03 -0.12 -0.04 4.32 4.15 2b38A13 THR 9 HG23 -0.01 -0.05 0.03 -0.04 1.22 1.14 2b38A13 CYS 10 H 0.03 0.13 -0.02 -0.55 8.50 8.10 2b38A13 CYS 10 HA 0.15 -0.01 0.32 -0.75 4.58 4.28 2b38A13 CYS 10 HB2 0.04 0.24 -0.09 -0.04 2.97 3.11 2b38A13 CYS 10 HB3 0.06 -0.10 -0.07 -0.04 2.97 2.83 2b38A13 TYR 11 H 0.29 0.04 0.17 -0.55 8.29 8.24 2b38A13 TYR 11 HA -0.00 0.20 0.65 -0.75 4.56 4.65 2b38A13 TYR 11 HB2 -0.00 -0.06 0.13 -0.04 3.06 3.09 2b38A13 TYR 11 HB3 -0.00 0.02 0.03 -0.04 2.98 2.98 2b38A13 TYR 11 HD2 -0.00 -0.04 0.02 -0.04 7.15 7.08 2b38A13 TYR 11 HE2 -0.00 -0.03 0.00 -0.04 6.85 6.78 2b38A13 THR 12 H 0.12 -0.09 0.01 -0.55 8.28 7.76 2b38A13 THR 12 HA 0.05 0.13 0.62 -0.75 4.39 4.44 2b38A13 THR 12 HB 0.04 -0.03 -0.05 -0.04 4.32 4.24 2b38A13 THR 12 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 2b38A13 THR 13 H 0.02 0.12 0.15 -0.55 8.28 8.03 2b38A13 THR 13 HA 0.01 0.14 0.52 -0.75 4.39 4.31 2b38A13 THR 13 HB 0.01 0.02 -0.00 -0.04 4.32 4.30 2b38A13 THR 13 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 2b38A13 GLY 14 H 0.01 0.20 0.09 -0.55 8.43 8.18 2b38A13 GLY 14 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2b38A13 GLY 14 HA3 0.01 0.15 0.62 -0.51 4.01 4.28 2b38A13 CYS 15 H 0.02 0.16 -0.74 -0.55 8.50 7.38 2b38A13 CYS 15 HA 0.02 0.15 0.35 -0.75 4.58 4.34 2b38A13 CYS 15 HB2 0.03 0.06 -0.12 -0.04 2.97 2.91 2b38A13 CYS 15 HB3 0.02 -0.10 -0.23 -0.04 2.97 2.63 2b38A13 THR 16 H 0.02 0.65 0.26 -0.55 8.28 8.65 2b38A13 THR 16 HA 0.01 0.16 0.89 -0.75 4.39 4.70 2b38A13 THR 16 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 2b38A13 THR 16 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2b38A13 CYS 17 H 0.01 0.18 0.11 -0.55 8.50 8.25 2b38A13 CYS 17 HA 0.02 0.08 0.53 -0.75 4.58 4.46 2b38A13 CYS 17 HB2 0.01 0.02 0.15 -0.04 2.97 3.12 2b38A13 CYS 17 HB3 0.01 0.07 -0.08 -0.04 2.97 2.93 2b38A13 ASN 18 H 0.03 0.76 0.28 -0.55 8.53 9.06 2b38A13 ASN 18 HA 0.03 0.14 0.62 -0.75 4.76 4.80 2b38A13 ASN 18 HB2 0.04 0.08 0.06 -0.04 2.88 3.02 2b38A13 ASN 18 HB3 0.05 0.22 0.20 -0.04 2.79 3.22 2b38A13 ASN 18 HD21 0.12 0.05 -0.09 -0.04 7.03 7.06 2b38A13 ASN 18 HD22 0.12 0.05 -0.05 -0.04 7.74 7.82 2b38A13 LYS 19 H 0.04 0.20 0.17 -0.55 8.42 8.28 2b38A13 LYS 19 HA 0.04 0.12 0.35 -0.75 4.32 4.09 2b38A13 LYS 19 HB2 0.05 0.05 0.05 -0.04 1.87 1.99 2b38A13 LYS 19 HB3 0.04 0.05 0.16 -0.04 1.79 1.99 2b38A13 LYS 19 HG2 0.04 -0.03 0.10 -0.04 1.46 1.54 2b38A13 LYS 19 HG3 0.09 -0.01 -0.04 -0.04 1.46 1.46 2b38A13 LYS 19 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2b38A13 LYS 19 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2b38A13 LYS 19 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 2b38A13 LYS 19 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2b38A13 TYR 20 H 0.16 0.04 -0.42 -0.55 8.29 7.52 2b38A13 TYR 20 HA 0.00 0.17 0.50 -0.75 4.56 4.48 2b38A13 TYR 20 HB2 0.00 -0.03 0.04 -0.04 3.06 3.03 2b38A13 TYR 20 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.91 2b38A13 TYR 20 HD2 0.00 -0.00 -0.00 -0.04 7.15 7.11 2b38A13 TYR 20 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 2b38A13 ARG 21 H 0.04 0.32 -0.92 -0.55 8.46 7.34 2b38A13 ARG 21 HA -0.01 0.07 0.21 -0.75 4.34 3.85 2b38A13 ARG 21 HB2 -0.07 0.06 -0.14 -0.04 1.90 1.71 2b38A13 ARG 21 HB3 -0.14 0.10 0.02 -0.04 1.80 1.74 2b38A13 ARG 21 HG2 -0.04 -0.35 -0.10 -0.04 1.67 1.14 2b38A13 ARG 21 HG3 -0.02 0.07 -0.02 -0.04 1.67 1.66 2b38A13 ARG 21 HD2 -0.07 -0.07 -0.11 -0.04 3.22 2.93 2b38A13 ARG 21 HD3 -0.03 0.23 -0.12 -0.04 3.22 3.26 2b38A13 VAL 22 H 0.04 0.24 -0.20 -0.55 8.24 7.77 2b38A13 VAL 22 HA 0.01 0.14 1.06 -0.75 4.13 4.58 2b38A13 VAL 22 HB 0.09 -0.12 -0.05 -0.04 2.12 2.01 2b38A13 VAL 22 HG13 0.05 0.04 -0.13 -0.04 0.97 0.90 2b38A13 VAL 22 HG23 0.11 0.07 -0.24 -0.04 0.95 0.85 2b38A13 CYS 23 H 0.02 0.61 0.23 -0.55 8.50 8.81 2b38A13 CYS 23 HA 0.02 0.48 0.58 -0.75 4.58 4.91 2b38A13 CYS 23 HB2 0.02 -0.05 -0.06 -0.04 2.97 2.85 2b38A13 CYS 23 HB3 0.03 -0.01 -0.19 -0.04 2.97 2.76 2b38A13 THR 24 H 0.02 0.70 0.39 -0.55 8.28 8.84 2b38A13 THR 24 HA 0.02 0.17 0.80 -0.75 4.39 4.62 2b38A13 THR 24 HB 0.02 -0.01 -0.36 -0.04 4.32 3.93 2b38A13 THR 24 HG23 0.03 -0.02 -0.45 -0.04 1.22 0.74 2b38A13 LYS 25 H 0.01 0.29 0.05 -0.55 8.42 8.22 2b38A13 LYS 25 HA 0.01 0.41 0.85 -0.75 4.32 4.84 2b38A13 LYS 25 HB2 0.01 -0.04 0.24 -0.04 1.87 2.04 2b38A13 LYS 25 HB3 0.01 0.02 0.12 -0.04 1.79 1.89 2b38A13 LYS 25 HG2 0.01 0.14 -0.54 -0.04 1.46 1.03 2b38A13 LYS 25 HG3 0.01 -0.07 -0.17 -0.04 1.46 1.19 2b38A13 LYS 25 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 2b38A13 LYS 25 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 2b38A13 LYS 25 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2b38A13 LYS 25 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.81 2b38A13 ASP 26 H 0.01 0.14 0.15 -0.55 8.40 8.15 2b38A13 ASP 26 HA 0.01 0.12 0.42 -0.75 4.63 4.42 2b38A13 ASP 26 HB2 0.01 -0.12 0.09 -0.04 2.71 2.64 2b38A13 ASP 26 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 2b38A13 GLY 27 H 0.01 0.03 -0.25 -0.55 8.43 7.67 2b38A13 GLY 27 HA2 0.01 0.12 0.20 -0.51 4.01 3.83 2b38A13 GLY 27 HA3 0.01 0.09 0.38 -0.51 4.01 3.98 2b38A13 SER 28 H 0.01 0.06 0.08 -0.55 8.46 8.06 2b38A13 SER 28 HA 0.01 0.15 0.58 -0.75 4.49 4.48 2b38A13 SER 28 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2b38A13 SER 28 HB3 0.01 -0.04 0.13 -0.04 3.93 3.98 2b38A13 VAL 29 H 0.01 0.16 0.20 -0.55 8.24 8.06 2b38A13 VAL 29 HA 0.02 0.22 0.50 -0.75 4.13 4.11 2b38A13 VAL 29 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 2b38A13 VAL 29 HG13 0.03 -0.02 0.08 -0.04 0.97 1.02 2b38A13 VAL 29 HG23 0.03 0.02 0.05 -0.04 0.95 1.00 2b38A13 LEU 30 H 0.01 -0.06 -0.30 -0.55 8.37 7.47 2b38A13 LEU 30 HA 0.01 0.04 0.33 -0.75 4.35 3.97 2b38A13 LEU 30 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 2b38A13 LEU 30 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 2b38A13 LEU 30 HG 0.01 0.04 -0.06 -0.04 1.64 1.58 2b38A13 LEU 30 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2b38A13 LEU 30 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2b38A13 ASN 31 H 0.01 0.13 0.05 -0.55 8.53 8.18 2b38A13 ASN 31 HA 0.01 0.04 0.19 -0.75 4.76 4.25 2b38A13 ASN 31 HB2 0.01 -0.09 -0.29 -0.04 2.88 2.47 2b38A13 ASN 31 HB3 0.01 0.11 0.22 -0.04 2.79 3.09 2b38A13 ASN 31 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.93 2b38A13 ASN 31 HD22 0.01 0.02 0.01 -0.04 7.74 7.73