============================================================================= 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 -1.115 -8.205 -2.503 -99.200 -91.000 TYR 20 0.840 -8.064 5.755 -1.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b38A16 CYS 1 H 0.03 1.01 0.33 -0.55 8.50 9.33 2b38A16 CYS 1 HA 0.02 0.12 0.08 -0.75 4.58 4.05 2b38A16 CYS 1 HB2 0.03 0.04 -0.11 -0.04 2.97 2.90 2b38A16 CYS 1 HB3 0.03 0.01 -0.03 -0.04 2.97 2.94 2b38A16 GLY 2 H 0.02 0.30 0.31 -0.55 8.43 8.52 2b38A16 GLY 2 HA2 0.01 0.08 0.40 -0.51 4.01 3.99 2b38A16 GLY 2 HA3 0.01 0.05 0.46 -0.51 4.01 4.01 2b38A16 GLU 3 H 0.03 0.14 -0.07 -0.55 8.60 8.15 2b38A16 GLU 3 HA 0.00 0.13 0.57 -0.75 4.29 4.23 2b38A16 GLU 3 HB2 0.00 0.23 -0.13 -0.04 2.09 2.15 2b38A16 GLU 3 HB3 0.06 -0.08 -0.17 -0.04 1.99 1.75 2b38A16 GLU 3 HG2 0.15 -0.10 0.02 -0.04 2.34 2.37 2b38A16 GLU 3 HG3 0.19 0.06 -0.10 -0.04 2.34 2.44 2b38A16 THR 4 H 0.05 0.22 0.22 -0.55 8.28 8.22 2b38A16 THR 4 HA 0.03 0.07 1.08 -0.75 4.39 4.81 2b38A16 THR 4 HB -0.02 0.23 0.11 -0.04 4.32 4.59 2b38A16 THR 4 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 2b38A16 CYS 5 H 0.01 0.63 -0.00 -0.55 8.50 8.59 2b38A16 CYS 5 HA 0.00 0.17 0.41 -0.75 4.58 4.41 2b38A16 CYS 5 HB2 -0.03 0.14 -0.08 -0.04 2.97 2.96 2b38A16 CYS 5 HB3 -0.06 -0.08 -0.49 -0.04 2.97 2.30 2b38A16 LEU 6 H 0.15 0.44 -0.56 -0.55 8.37 7.86 2b38A16 LEU 6 HA 0.01 0.13 0.34 -0.75 4.35 4.08 2b38A16 LEU 6 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 2b38A16 LEU 6 HB3 0.17 -0.02 0.08 -0.04 1.64 1.82 2b38A16 LEU 6 HG 0.04 0.04 -0.15 -0.04 1.64 1.53 2b38A16 LEU 6 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2b38A16 LEU 6 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 2b38A16 LEU 7 H 0.06 0.09 -0.13 -0.55 8.37 7.84 2b38A16 LEU 7 HA 0.01 0.11 0.41 -0.75 4.35 4.13 2b38A16 LEU 7 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.67 2b38A16 LEU 7 HB3 -0.38 0.03 0.01 -0.04 1.64 1.26 2b38A16 LEU 7 HG -0.09 0.02 -0.01 -0.04 1.64 1.52 2b38A16 LEU 7 HD13 0.02 0.00 0.05 -0.04 0.93 0.97 2b38A16 LEU 7 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.73 2b38A16 GLY 8 H -0.08 0.03 -0.78 -0.55 8.43 7.05 2b38A16 GLY 8 HA2 -0.04 0.08 0.25 -0.51 4.01 3.79 2b38A16 GLY 8 HA3 -0.06 0.18 0.79 -0.51 4.01 4.42 2b38A16 THR 9 H -0.19 0.16 -0.12 -0.55 8.28 7.58 2b38A16 THR 9 HA -0.08 0.10 0.62 -0.75 4.39 4.28 2b38A16 THR 9 HB -0.13 0.04 -0.12 -0.04 4.32 4.07 2b38A16 THR 9 HG23 -0.06 -0.04 0.05 -0.04 1.22 1.13 2b38A16 CYS 10 H -0.07 0.13 0.03 -0.55 8.50 8.05 2b38A16 CYS 10 HA -0.01 -0.03 0.28 -0.75 4.58 4.07 2b38A16 CYS 10 HB2 -0.01 0.16 0.03 -0.04 2.97 3.11 2b38A16 CYS 10 HB3 0.04 -0.04 -0.04 -0.04 2.97 2.89 2b38A16 TYR 11 H 0.33 0.08 0.15 -0.55 8.29 8.31 2b38A16 TYR 11 HA -0.00 0.17 0.56 -0.75 4.56 4.54 2b38A16 TYR 11 HB2 -0.00 -0.01 0.04 -0.04 3.06 3.05 2b38A16 TYR 11 HB3 -0.00 0.03 0.10 -0.04 2.98 3.06 2b38A16 TYR 11 HD2 -0.01 -0.04 0.09 -0.04 7.15 7.15 2b38A16 TYR 11 HE2 -0.01 0.16 0.14 -0.04 6.85 7.10 2b38A16 THR 12 H 0.13 -0.07 -0.11 -0.55 8.28 7.67 2b38A16 THR 12 HA 0.06 0.18 0.79 -0.75 4.39 4.66 2b38A16 THR 12 HB 0.04 -0.02 -0.11 -0.04 4.32 4.19 2b38A16 THR 12 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2b38A16 THR 13 H 0.03 0.14 0.12 -0.55 8.28 8.03 2b38A16 THR 13 HA 0.01 0.12 0.52 -0.75 4.39 4.28 2b38A16 THR 13 HB 0.01 0.02 0.00 -0.04 4.32 4.31 2b38A16 THR 13 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 2b38A16 GLY 14 H 0.01 0.19 0.14 -0.55 8.43 8.22 2b38A16 GLY 14 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2b38A16 GLY 14 HA3 0.01 0.12 0.55 -0.51 4.01 4.18 2b38A16 CYS 15 H 0.01 0.15 -0.52 -0.55 8.50 7.60 2b38A16 CYS 15 HA 0.02 0.26 0.73 -0.75 4.58 4.83 2b38A16 CYS 15 HB2 0.03 0.12 -0.08 -0.04 2.97 3.00 2b38A16 CYS 15 HB3 0.03 -0.14 -0.15 -0.04 2.97 2.67 2b38A16 THR 16 H 0.01 0.67 0.37 -0.55 8.28 8.79 2b38A16 THR 16 HA 0.00 0.18 0.94 -0.75 4.39 4.76 2b38A16 THR 16 HB 0.01 0.02 -0.00 -0.04 4.32 4.30 2b38A16 THR 16 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2b38A16 CYS 17 H 0.00 0.20 0.12 -0.55 8.50 8.27 2b38A16 CYS 17 HA 0.01 0.07 0.45 -0.75 4.58 4.36 2b38A16 CYS 17 HB2 -0.01 0.04 0.15 -0.04 2.97 3.11 2b38A16 CYS 17 HB3 -0.00 0.06 -0.09 -0.04 2.97 2.89 2b38A16 ASN 18 H 0.03 0.73 0.28 -0.55 8.53 9.03 2b38A16 ASN 18 HA 0.03 0.19 0.72 -0.75 4.76 4.94 2b38A16 ASN 18 HB2 0.04 0.01 0.12 -0.04 2.88 3.01 2b38A16 ASN 18 HB3 0.04 0.14 0.12 -0.04 2.79 3.05 2b38A16 ASN 18 HD21 0.07 0.30 -0.02 -0.04 7.03 7.33 2b38A16 ASN 18 HD22 0.14 0.00 -0.07 -0.04 7.74 7.77 2b38A16 LYS 19 H 0.04 0.20 0.16 -0.55 8.42 8.27 2b38A16 LYS 19 HA 0.04 0.12 0.34 -0.75 4.32 4.07 2b38A16 LYS 19 HB2 0.05 0.06 0.06 -0.04 1.87 2.01 2b38A16 LYS 19 HB3 0.03 0.04 0.15 -0.04 1.79 1.98 2b38A16 LYS 19 HG2 0.03 0.06 0.03 -0.04 1.46 1.54 2b38A16 LYS 19 HG3 0.05 -0.13 0.09 -0.04 1.46 1.43 2b38A16 LYS 19 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2b38A16 LYS 19 HD3 0.12 0.04 -0.29 -0.04 1.68 1.51 2b38A16 LYS 19 HE2 0.06 0.01 -0.12 -0.04 2.99 2.90 2b38A16 LYS 19 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2b38A16 TYR 20 H 0.16 0.03 -0.56 -0.55 8.29 7.36 2b38A16 TYR 20 HA 0.01 0.18 0.55 -0.75 4.56 4.54 2b38A16 TYR 20 HB2 0.01 -0.02 0.02 -0.04 3.06 3.03 2b38A16 TYR 20 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.88 2b38A16 TYR 20 HD2 0.01 0.00 -0.00 -0.04 7.15 7.11 2b38A16 TYR 20 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 2b38A16 ARG 21 H 0.04 0.33 -0.62 -0.55 8.46 7.66 2b38A16 ARG 21 HA -0.01 0.05 0.19 -0.75 4.34 3.83 2b38A16 ARG 21 HB2 -0.05 0.06 -0.17 -0.04 1.90 1.70 2b38A16 ARG 21 HB3 -0.13 0.11 0.05 -0.04 1.80 1.80 2b38A16 ARG 21 HG2 -0.04 -0.26 -0.05 -0.04 1.67 1.28 2b38A16 ARG 21 HG3 -0.03 0.04 -0.02 -0.04 1.67 1.62 2b38A16 ARG 21 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 2b38A16 ARG 21 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.01 2b38A16 VAL 22 H 0.04 0.24 -0.15 -0.55 8.24 7.82 2b38A16 VAL 22 HA 0.01 0.10 1.08 -0.75 4.13 4.57 2b38A16 VAL 22 HB 0.11 -0.09 -0.06 -0.04 2.12 2.04 2b38A16 VAL 22 HG13 0.06 0.03 -0.03 -0.04 0.97 0.98 2b38A16 VAL 22 HG23 0.03 0.07 -0.30 -0.04 0.95 0.71 2b38A16 CYS 23 H 0.04 0.46 0.26 -0.55 8.50 8.71 2b38A16 CYS 23 HA 0.03 0.39 0.47 -0.75 4.58 4.71 2b38A16 CYS 23 HB2 0.05 0.02 0.03 -0.04 2.97 3.03 2b38A16 CYS 23 HB3 0.04 -0.00 -0.13 -0.04 2.97 2.84 2b38A16 THR 24 H 0.02 0.71 0.48 -0.55 8.28 8.95 2b38A16 THR 24 HA 0.03 0.00 0.99 -0.75 4.39 4.65 2b38A16 THR 24 HB 0.02 0.03 0.05 -0.04 4.32 4.37 2b38A16 THR 24 HG23 0.02 -0.02 0.08 -0.04 1.22 1.25 2b38A16 LYS 25 H 0.02 0.01 0.24 -0.55 8.42 8.14 2b38A16 LYS 25 HA 0.01 0.35 1.11 -0.75 4.32 5.04 2b38A16 LYS 25 HB2 0.02 -0.01 -0.12 -0.04 1.87 1.71 2b38A16 LYS 25 HB3 0.01 -0.09 0.08 -0.04 1.79 1.76 2b38A16 LYS 25 HG2 0.01 -0.06 -0.14 -0.04 1.46 1.22 2b38A16 LYS 25 HG3 0.01 0.20 0.10 -0.04 1.46 1.72 2b38A16 LYS 25 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2b38A16 LYS 25 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2b38A16 LYS 25 HE2 0.01 -0.02 -0.28 -0.04 2.99 2.66 2b38A16 LYS 25 HE3 0.02 -0.11 -0.27 -0.04 2.99 2.58 2b38A16 ASP 26 H 0.01 -0.04 0.22 -0.55 8.40 8.05 2b38A16 ASP 26 HA 0.01 0.21 0.52 -0.75 4.63 4.61 2b38A16 ASP 26 HB2 0.01 0.18 -0.20 -0.04 2.71 2.65 2b38A16 ASP 26 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 2b38A16 GLY 27 H 0.01 0.20 0.08 -0.55 8.43 8.18 2b38A16 GLY 27 HA2 0.01 0.17 0.49 -0.51 4.01 4.17 2b38A16 GLY 27 HA3 0.00 0.05 0.39 -0.51 4.01 3.95 2b38A16 SER 28 H 0.01 0.38 -0.61 -0.55 8.46 7.69 2b38A16 SER 28 HA 0.01 0.08 0.49 -0.75 4.49 4.32 2b38A16 SER 28 HB2 0.01 -0.14 0.10 -0.04 3.95 3.89 2b38A16 SER 28 HB3 0.01 0.14 -0.01 -0.04 3.93 4.03 2b38A16 VAL 29 H 0.01 0.17 0.18 -0.55 8.24 8.05 2b38A16 VAL 29 HA 0.01 0.11 0.38 -0.75 4.13 3.88 2b38A16 VAL 29 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2b38A16 VAL 29 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 2b38A16 VAL 29 HG23 0.00 0.01 0.10 -0.04 0.95 1.03 2b38A16 LEU 30 H 0.01 0.07 -0.30 -0.55 8.37 7.61 2b38A16 LEU 30 HA 0.02 0.25 0.84 -0.75 4.35 4.72 2b38A16 LEU 30 HB2 0.01 0.01 -0.09 -0.04 1.64 1.53 2b38A16 LEU 30 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2b38A16 LEU 30 HG 0.02 -0.09 0.18 -0.04 1.64 1.72 2b38A16 LEU 30 HD13 0.03 0.03 0.04 -0.04 0.93 0.99 2b38A16 LEU 30 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2b38A16 ASN 31 H 0.02 0.41 -0.45 -0.55 8.53 7.96 2b38A16 ASN 31 HA 0.02 -0.00 0.27 -0.75 4.76 4.30 2b38A16 ASN 31 HB2 0.04 0.07 -0.07 -0.04 2.88 2.88 2b38A16 ASN 31 HB3 0.03 0.42 0.30 -0.04 2.79 3.50 2b38A16 ASN 31 HD21 0.04 0.06 -0.22 -0.04 7.03 6.87 2b38A16 ASN 31 HD22 0.05 -0.01 -0.08 -0.04 7.74 7.66