============================================================================= 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 0.517 -11.572 1.410 -99.200 -91.000 TYR 20 0.840 -8.768 6.016 -1.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b38A19 CYS 1 H 0.01 0.99 -0.30 -0.55 8.50 8.66 2b38A19 CYS 1 HA 0.01 0.13 0.06 -0.75 4.58 4.03 2b38A19 CYS 1 HB2 0.01 0.01 -0.06 -0.04 2.97 2.90 2b38A19 CYS 1 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.89 2b38A19 GLY 2 H 0.01 0.24 0.00 -0.55 8.43 8.14 2b38A19 GLY 2 HA2 0.02 0.16 0.53 -0.51 4.01 4.20 2b38A19 GLY 2 HA3 0.01 -0.06 0.40 -0.51 4.01 3.85 2b38A19 GLU 3 H 0.01 0.83 0.29 -0.55 8.60 9.18 2b38A19 GLU 3 HA 0.01 0.13 0.73 -0.75 4.29 4.40 2b38A19 GLU 3 HB2 0.01 0.06 -0.23 -0.04 2.09 1.89 2b38A19 GLU 3 HB3 0.02 -0.02 -0.14 -0.04 1.99 1.81 2b38A19 GLU 3 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.26 2b38A19 GLU 3 HG3 0.01 0.18 -0.01 -0.04 2.34 2.48 2b38A19 THR 4 H -0.00 0.16 0.21 -0.55 8.28 8.10 2b38A19 THR 4 HA -0.01 0.08 1.10 -0.75 4.39 4.80 2b38A19 THR 4 HB -0.05 0.21 0.12 -0.04 4.32 4.55 2b38A19 THR 4 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 2b38A19 CYS 5 H -0.02 0.64 -0.06 -0.55 8.50 8.51 2b38A19 CYS 5 HA 0.02 0.07 0.37 -0.75 4.58 4.29 2b38A19 CYS 5 HB2 -0.01 0.11 -0.05 -0.04 2.97 2.98 2b38A19 CYS 5 HB3 0.01 -0.01 -0.82 -0.04 2.97 2.10 2b38A19 LEU 6 H 0.00 0.55 -0.48 -0.55 8.37 7.90 2b38A19 LEU 6 HA -0.01 0.13 0.34 -0.75 4.35 4.06 2b38A19 LEU 6 HB2 -0.01 0.01 0.05 -0.04 1.64 1.64 2b38A19 LEU 6 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 2b38A19 LEU 6 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 2b38A19 LEU 6 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2b38A19 LEU 6 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2b38A19 LEU 7 H 0.04 0.08 -0.26 -0.55 8.37 7.69 2b38A19 LEU 7 HA 0.04 0.18 0.54 -0.75 4.35 4.35 2b38A19 LEU 7 HB2 0.17 0.05 0.02 -0.04 1.64 1.84 2b38A19 LEU 7 HB3 0.14 0.04 0.17 -0.04 1.64 1.95 2b38A19 LEU 7 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 2b38A19 LEU 7 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 2b38A19 LEU 7 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 2b38A19 GLY 8 H 0.02 0.41 -1.07 -0.55 8.43 7.24 2b38A19 GLY 8 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 2b38A19 GLY 8 HA3 0.01 0.17 0.71 -0.51 4.01 4.39 2b38A19 THR 9 H 0.04 0.26 -0.69 -0.55 8.28 7.34 2b38A19 THR 9 HA -0.01 0.05 0.52 -0.75 4.39 4.19 2b38A19 THR 9 HB -0.12 0.01 -0.15 -0.04 4.32 4.02 2b38A19 THR 9 HG23 -0.07 0.04 -0.08 -0.04 1.22 1.07 2b38A19 CYS 10 H 0.01 0.14 -0.06 -0.55 8.50 8.03 2b38A19 CYS 10 HA 0.14 0.05 0.51 -0.75 4.58 4.52 2b38A19 CYS 10 HB2 0.02 0.04 -0.07 -0.04 2.97 2.93 2b38A19 CYS 10 HB3 0.05 -0.09 -0.10 -0.04 2.97 2.79 2b38A19 TYR 11 H 0.36 0.13 0.15 -0.55 8.29 8.37 2b38A19 TYR 11 HA -0.00 0.18 0.48 -0.75 4.56 4.46 2b38A19 TYR 11 HB2 -0.00 -0.04 0.06 -0.04 3.06 3.04 2b38A19 TYR 11 HB3 -0.00 0.01 0.10 -0.04 2.98 3.05 2b38A19 TYR 11 HD2 -0.00 -0.05 0.05 -0.04 7.15 7.11 2b38A19 TYR 11 HE2 -0.00 0.01 0.01 -0.04 6.85 6.82 2b38A19 THR 12 H 0.10 -0.10 -0.44 -0.55 8.28 7.29 2b38A19 THR 12 HA 0.05 0.05 0.44 -0.75 4.39 4.18 2b38A19 THR 12 HB 0.03 0.01 -0.15 -0.04 4.32 4.16 2b38A19 THR 12 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.20 2b38A19 THR 13 H 0.03 0.10 0.16 -0.55 8.28 8.02 2b38A19 THR 13 HA 0.01 0.11 0.51 -0.75 4.39 4.27 2b38A19 THR 13 HB 0.01 0.03 0.01 -0.04 4.32 4.32 2b38A19 THR 13 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 2b38A19 GLY 14 H 0.00 0.20 0.17 -0.55 8.43 8.26 2b38A19 GLY 14 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2b38A19 GLY 14 HA3 0.01 0.11 0.61 -0.51 4.01 4.23 2b38A19 CYS 15 H 0.01 0.19 -0.55 -0.55 8.50 7.60 2b38A19 CYS 15 HA 0.01 0.18 0.42 -0.75 4.58 4.44 2b38A19 CYS 15 HB2 0.01 0.15 -0.12 -0.04 2.97 2.97 2b38A19 CYS 15 HB3 0.01 -0.08 -0.18 -0.04 2.97 2.68 2b38A19 THR 16 H 0.01 0.43 0.26 -0.55 8.28 8.43 2b38A19 THR 16 HA -0.01 0.16 0.89 -0.75 4.39 4.68 2b38A19 THR 16 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 2b38A19 THR 16 HG23 -0.00 0.05 -0.17 -0.04 1.22 1.05 2b38A19 CYS 17 H -0.00 0.18 0.13 -0.55 8.50 8.26 2b38A19 CYS 17 HA 0.01 0.12 0.70 -0.75 4.58 4.65 2b38A19 CYS 17 HB2 -0.00 0.01 0.17 -0.04 2.97 3.10 2b38A19 CYS 17 HB3 0.00 0.06 -0.05 -0.04 2.97 2.94 2b38A19 ASN 18 H 0.02 0.75 0.34 -0.55 8.53 9.09 2b38A19 ASN 18 HA 0.03 0.14 0.69 -0.75 4.76 4.87 2b38A19 ASN 18 HB2 0.03 0.09 0.07 -0.04 2.88 3.03 2b38A19 ASN 18 HB3 0.05 0.21 0.23 -0.04 2.79 3.23 2b38A19 ASN 18 HD21 0.05 0.04 0.03 -0.04 7.03 7.10 2b38A19 ASN 18 HD22 0.04 0.04 0.13 -0.04 7.74 7.91 2b38A19 LYS 19 H 0.04 0.21 0.18 -0.55 8.42 8.30 2b38A19 LYS 19 HA 0.04 0.12 0.35 -0.75 4.32 4.08 2b38A19 LYS 19 HB2 0.05 0.05 0.10 -0.04 1.87 2.02 2b38A19 LYS 19 HB3 0.03 0.04 0.16 -0.04 1.79 1.99 2b38A19 LYS 19 HG2 0.03 0.05 0.04 -0.04 1.46 1.53 2b38A19 LYS 19 HG3 0.05 -0.13 0.08 -0.04 1.46 1.42 2b38A19 LYS 19 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 2b38A19 LYS 19 HD3 0.12 0.06 -0.46 -0.04 1.68 1.36 2b38A19 LYS 19 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 2b38A19 LYS 19 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 2b38A19 TYR 20 H 0.15 0.03 -0.56 -0.55 8.29 7.36 2b38A19 TYR 20 HA 0.00 0.19 0.61 -0.75 4.56 4.61 2b38A19 TYR 20 HB2 0.00 -0.02 0.03 -0.04 3.06 3.03 2b38A19 TYR 20 HB3 0.00 -0.02 -0.00 -0.04 2.98 2.92 2b38A19 TYR 20 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 2b38A19 TYR 20 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 2b38A19 ARG 21 H 0.03 0.30 -0.70 -0.55 8.46 7.53 2b38A19 ARG 21 HA -0.02 0.08 0.26 -0.75 4.34 3.90 2b38A19 ARG 21 HB2 -0.07 0.04 -0.15 -0.04 1.90 1.68 2b38A19 ARG 21 HB3 -0.15 0.10 0.09 -0.04 1.80 1.79 2b38A19 ARG 21 HG2 -0.05 -0.26 -0.05 -0.04 1.67 1.27 2b38A19 ARG 21 HG3 -0.03 0.08 0.03 -0.04 1.67 1.70 2b38A19 ARG 21 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2b38A19 ARG 21 HD3 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2b38A19 VAL 22 H 0.03 0.25 -0.11 -0.55 8.24 7.85 2b38A19 VAL 22 HA -0.01 0.12 1.09 -0.75 4.13 4.57 2b38A19 VAL 22 HB 0.08 -0.12 -0.01 -0.04 2.12 2.03 2b38A19 VAL 22 HG13 0.04 0.05 -0.04 -0.04 0.97 0.98 2b38A19 VAL 22 HG23 0.08 0.06 -0.27 -0.04 0.95 0.77 2b38A19 CYS 23 H 0.01 0.62 0.43 -0.55 8.50 9.01 2b38A19 CYS 23 HA 0.01 0.28 0.66 -0.75 4.58 4.78 2b38A19 CYS 23 HB2 0.02 0.13 0.08 -0.04 2.97 3.16 2b38A19 CYS 23 HB3 0.02 -0.06 -0.10 -0.04 2.97 2.79 2b38A19 THR 24 H 0.01 0.73 0.45 -0.55 8.28 8.92 2b38A19 THR 24 HA 0.02 0.17 0.97 -0.75 4.39 4.80 2b38A19 THR 24 HB 0.01 0.28 -0.07 -0.04 4.32 4.50 2b38A19 THR 24 HG23 0.03 0.00 -0.28 -0.04 1.22 0.93 2b38A19 LYS 25 H 0.01 0.25 0.13 -0.55 8.42 8.26 2b38A19 LYS 25 HA 0.01 0.43 0.70 -0.75 4.32 4.71 2b38A19 LYS 25 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2b38A19 LYS 25 HB3 0.01 -0.09 0.02 -0.04 1.79 1.69 2b38A19 LYS 25 HG2 0.01 0.26 0.05 -0.04 1.46 1.74 2b38A19 LYS 25 HG3 0.01 0.00 -0.36 -0.04 1.46 1.07 2b38A19 LYS 25 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2b38A19 LYS 25 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 2b38A19 LYS 25 HE2 0.01 0.08 0.02 -0.04 2.99 3.05 2b38A19 LYS 25 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2b38A19 ASP 26 H 0.01 0.15 -0.14 -0.55 8.40 7.87 2b38A19 ASP 26 HA 0.01 0.19 0.51 -0.75 4.63 4.58 2b38A19 ASP 26 HB2 0.01 0.07 -0.28 -0.04 2.71 2.47 2b38A19 ASP 26 HB3 0.01 -0.19 0.10 -0.04 2.70 2.57 2b38A19 GLY 27 H 0.01 0.14 0.14 -0.55 8.43 8.17 2b38A19 GLY 27 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 2b38A19 GLY 27 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 2b38A19 SER 28 H 0.01 0.01 -0.17 -0.55 8.46 7.76 2b38A19 SER 28 HA 0.01 0.23 0.84 -0.75 4.49 4.81 2b38A19 SER 28 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2b38A19 SER 28 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 2b38A19 VAL 29 H 0.02 0.18 0.11 -0.55 8.24 8.00 2b38A19 VAL 29 HA 0.02 0.15 0.44 -0.75 4.13 3.99 2b38A19 VAL 29 HB 0.02 -0.05 -0.01 -0.04 2.12 2.04 2b38A19 VAL 29 HG13 0.03 0.03 0.06 -0.04 0.97 1.04 2b38A19 VAL 29 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2b38A19 LEU 30 H 0.01 -0.10 -0.72 -0.55 8.37 7.01 2b38A19 LEU 30 HA 0.01 0.04 0.28 -0.75 4.35 3.92 2b38A19 LEU 30 HB2 0.01 0.01 -0.07 -0.04 1.64 1.55 2b38A19 LEU 30 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 2b38A19 LEU 30 HG 0.01 -0.11 -0.01 -0.04 1.64 1.49 2b38A19 LEU 30 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 2b38A19 LEU 30 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2b38A19 ASN 31 H 0.01 0.13 0.07 -0.55 8.53 8.19 2b38A19 ASN 31 HA 0.01 0.02 0.21 -0.75 4.76 4.25 2b38A19 ASN 31 HB2 0.01 0.24 0.14 -0.04 2.88 3.22 2b38A19 ASN 31 HB3 0.01 0.02 0.08 -0.04 2.79 2.85 2b38A19 ASN 31 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 2b38A19 ASN 31 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66