============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 15 0.900 10.214 14.703 -11.650 -99.200 -91.000 TYR 22 0.840 8.925 12.889 -6.800 -99.200 -91.000 TYR 27 0.840 -4.169 9.499 -4.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5bA6 GLU 1 HA 0.00 -0.06 0.18 -0.75 4.29 3.66 2b5bA6 GLU 1 HB2 0.00 -0.01 0.04 -0.04 2.09 2.09 2b5bA6 GLU 1 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2b5bA6 GLU 1 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.23 2b5bA6 GLU 1 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 2b5bA6 LYS 2 H 0.01 0.10 0.04 -0.55 8.42 8.01 2b5bA6 LYS 2 HA 0.01 0.07 0.73 -0.75 4.32 4.37 2b5bA6 LYS 2 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 2b5bA6 LYS 2 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 2b5bA6 LYS 2 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 2b5bA6 LYS 2 HG3 0.00 -0.08 0.02 -0.04 1.46 1.37 2b5bA6 LYS 2 HD2 0.01 -0.01 -0.17 -0.04 1.69 1.48 2b5bA6 LYS 2 HD3 0.01 -0.01 -0.26 -0.04 1.68 1.38 2b5bA6 LYS 2 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2b5bA6 LYS 2 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 2b5bA6 LYS 3 H 0.00 0.24 0.06 -0.55 8.42 8.16 2b5bA6 LYS 3 HA -0.00 0.14 0.70 -0.75 4.32 4.41 2b5bA6 LYS 3 HB2 -0.00 0.04 0.04 -0.04 1.87 1.90 2b5bA6 LYS 3 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.92 2b5bA6 LYS 3 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 2b5bA6 LYS 3 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.42 2b5bA6 LYS 3 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2b5bA6 LYS 3 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2b5bA6 LYS 3 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 2b5bA6 LYS 3 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2b5bA6 CYS 4 H 0.00 0.34 -0.21 -0.55 8.50 8.08 2b5bA6 CYS 4 HA 0.00 0.02 -0.06 -0.75 4.58 3.79 2b5bA6 CYS 4 HB2 -0.00 0.04 0.01 -0.04 2.97 2.98 2b5bA6 CYS 4 HB3 -0.00 0.02 0.02 -0.04 2.97 2.97 2b5bA6 PRO 5 HA -0.00 0.07 0.30 -0.51 4.44 4.29 2b5bA6 PRO 5 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 2b5bA6 PRO 5 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2b5bA6 PRO 5 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2b5bA6 PRO 5 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2b5bA6 PRO 5 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 2b5bA6 PRO 5 HD3 -0.00 0.18 0.51 -0.04 3.65 4.31 2b5bA6 GLY 6 H -0.00 0.31 0.05 -0.55 8.43 8.24 2b5bA6 GLY 6 HA2 0.00 -0.13 0.76 -0.51 4.01 4.13 2b5bA6 GLY 6 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 2b5bA6 ARG 7 H 0.01 -0.02 -0.12 -0.55 8.46 7.76 2b5bA6 ARG 7 HA 0.00 0.17 0.35 -0.75 4.34 4.11 2b5bA6 ARG 7 HB2 -0.00 0.30 -0.45 -0.04 1.90 1.71 2b5bA6 ARG 7 HB3 0.00 -0.11 -0.21 -0.04 1.80 1.43 2b5bA6 ARG 7 HG2 -0.00 -0.13 -0.30 -0.04 1.67 1.19 2b5bA6 ARG 7 HG3 -0.01 0.23 0.02 -0.04 1.67 1.88 2b5bA6 ARG 7 HD2 -0.00 0.13 0.04 -0.04 3.22 3.34 2b5bA6 ARG 7 HD3 0.00 -0.23 -0.01 -0.04 3.22 2.95 2b5bA6 CYS 8 H 0.01 0.31 0.09 -0.55 8.50 8.36 2b5bA6 CYS 8 HA 0.05 0.40 0.19 -0.75 4.58 4.47 2b5bA6 CYS 8 HB2 0.06 0.04 -0.06 -0.04 2.97 2.97 2b5bA6 CYS 8 HB3 0.12 -0.05 0.06 -0.04 2.97 3.06 2b5bA6 THR 9 H -0.01 -0.10 0.20 -0.55 8.28 7.82 2b5bA6 THR 9 HA -0.04 0.17 -0.39 -0.75 4.39 3.38 2b5bA6 THR 9 HB -0.29 -0.06 0.23 -0.04 4.32 4.16 2b5bA6 THR 9 HG23 -0.09 0.02 0.01 -0.04 1.22 1.11 2b5bA6 LEU 10 H -0.06 -0.12 0.19 -0.55 8.37 7.85 2b5bA6 LEU 10 HA -0.02 0.30 0.72 -0.75 4.35 4.60 2b5bA6 LEU 10 HB2 -0.02 -0.10 0.18 -0.04 1.64 1.66 2b5bA6 LEU 10 HB3 -0.03 0.08 0.01 -0.04 1.64 1.66 2b5bA6 LEU 10 HG -0.06 -0.05 0.01 -0.04 1.64 1.51 2b5bA6 LEU 10 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2b5bA6 LEU 10 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.84 2b5bA6 LYS 11 H -0.01 0.10 0.05 -0.55 8.42 8.01 2b5bA6 LYS 11 HA 0.01 0.25 0.44 -0.75 4.32 4.27 2b5bA6 LYS 11 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 2b5bA6 LYS 11 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 2b5bA6 LYS 11 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2b5bA6 LYS 11 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 2b5bA6 LYS 11 HD2 -0.00 0.12 -0.26 -0.04 1.69 1.52 2b5bA6 LYS 11 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.53 2b5bA6 LYS 11 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2b5bA6 LYS 11 HE3 0.00 -0.08 0.06 -0.04 2.99 2.94 2b5bA6 CYS 12 H 0.02 0.07 0.08 -0.55 8.50 8.13 2b5bA6 CYS 12 HA 0.04 0.40 0.39 -0.75 4.58 4.66 2b5bA6 CYS 12 HB2 0.02 -0.07 0.13 -0.04 2.97 3.02 2b5bA6 CYS 12 HB3 0.04 0.01 0.00 -0.04 2.97 2.98 2b5bA6 GLY 13 H 0.05 0.03 0.06 -0.55 8.43 8.03 2b5bA6 GLY 13 HA2 0.03 0.13 0.71 -0.51 4.01 4.37 2b5bA6 GLY 13 HA3 0.03 0.01 0.24 -0.51 4.01 3.79 2b5bA6 LYS 14 H 0.05 0.15 0.13 -0.55 8.42 8.21 2b5bA6 LYS 14 HA 0.04 0.14 0.49 -0.75 4.32 4.23 2b5bA6 LYS 14 HB2 0.07 0.18 0.02 -0.04 1.87 2.10 2b5bA6 LYS 14 HB3 0.06 0.01 -0.05 -0.04 1.79 1.77 2b5bA6 LYS 14 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 2b5bA6 LYS 14 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2b5bA6 LYS 14 HD2 0.04 0.20 0.11 -0.04 1.69 2.00 2b5bA6 LYS 14 HD3 0.02 -0.02 0.03 -0.04 1.68 1.66 2b5bA6 LYS 14 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2b5bA6 LYS 14 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2b5bA6 HIS 15 H 0.17 0.11 -0.28 -0.55 8.41 7.86 2b5bA6 HIS 15 HA 0.07 0.21 0.80 -0.75 4.63 4.96 2b5bA6 HIS 15 HB2 0.02 0.05 -0.02 -0.04 3.26 3.28 2b5bA6 HIS 15 HB3 0.08 -0.06 0.13 -0.04 3.20 3.30 2b5bA6 HIS 15 HD2 -0.07 -0.00 -0.02 -0.04 6.97 6.83 2b5bA6 HIS 15 HE1 0.08 0.00 -0.03 -0.04 7.75 7.76 2b5bA6 GLU 16 H 0.21 0.30 -0.19 -0.55 8.60 8.37 2b5bA6 GLU 16 HA 0.08 -0.09 0.19 -0.75 4.29 3.71 2b5bA6 GLU 16 HB2 0.08 0.06 0.10 -0.04 2.09 2.29 2b5bA6 GLU 16 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 2b5bA6 GLU 16 HG2 0.06 -0.33 -0.29 -0.04 2.34 1.75 2b5bA6 GLU 16 HG3 0.09 0.18 -0.23 -0.04 2.34 2.34 2b5bA6 ARG 17 H 0.00 0.04 0.19 -0.55 8.46 8.15 2b5bA6 ARG 17 HA -0.12 0.19 0.66 -0.75 4.34 4.31 2b5bA6 ARG 17 HB2 -0.21 0.09 -0.28 -0.04 1.90 1.46 2b5bA6 ARG 17 HB3 -0.21 -0.11 0.08 -0.04 1.80 1.52 2b5bA6 ARG 17 HG2 -1.25 -0.04 -0.12 -0.04 1.67 0.22 2b5bA6 ARG 17 HG3 -0.43 0.11 -0.23 -0.04 1.67 1.08 2b5bA6 ARG 17 HD2 -0.58 -0.05 -0.13 -0.04 3.22 2.42 2b5bA6 ARG 17 HD3 -0.59 -0.03 -0.07 -0.04 3.22 2.49 2b5bA6 PRO 18 HA -0.05 0.21 0.44 -0.51 4.44 4.54 2b5bA6 PRO 18 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.17 2b5bA6 PRO 18 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2b5bA6 PRO 18 HG2 -0.08 0.02 0.12 -0.04 2.03 2.05 2b5bA6 PRO 18 HG3 -0.05 0.01 0.08 -0.04 2.03 2.04 2b5bA6 PRO 18 HD2 -0.12 0.09 0.24 -0.04 3.68 3.85 2b5bA6 PRO 18 HD3 -0.06 0.13 0.24 -0.04 3.65 3.92 2b5bA6 THR 19 H -0.04 0.30 0.13 -0.55 8.28 8.13 2b5bA6 THR 19 HA -0.03 0.13 0.47 -0.75 4.39 4.21 2b5bA6 THR 19 HB -0.05 0.05 -0.01 -0.04 4.32 4.27 2b5bA6 THR 19 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 2b5bA6 LEU 20 H -0.14 0.43 -0.41 -0.55 8.37 7.71 2b5bA6 LEU 20 HA -0.07 0.06 0.38 -0.75 4.35 3.97 2b5bA6 LEU 20 HB2 -0.43 -0.07 -0.04 -0.04 1.64 1.06 2b5bA6 LEU 20 HB3 -0.20 -0.01 -0.11 -0.04 1.64 1.28 2b5bA6 LEU 20 HG -0.34 0.08 -0.03 -0.04 1.64 1.31 2b5bA6 LEU 20 HD13 -0.35 -0.02 -0.05 -0.04 0.93 0.46 2b5bA6 LEU 20 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.73 2b5bA6 PRO 21 HA -0.00 0.20 0.59 -0.51 4.44 4.72 2b5bA6 PRO 21 HB2 -0.03 -0.00 0.17 -0.04 2.28 2.38 2b5bA6 PRO 21 HB3 -0.03 0.04 0.06 -0.04 2.02 2.06 2b5bA6 PRO 21 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 2b5bA6 PRO 21 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 2b5bA6 PRO 21 HD2 -0.00 0.02 0.16 -0.04 3.68 3.82 2b5bA6 PRO 21 HD3 -0.02 0.23 0.25 -0.04 3.65 4.07 2b5bA6 TYR 22 H 0.11 0.48 0.03 -0.55 8.29 8.36 2b5bA6 TYR 22 HA -0.02 0.17 0.12 -0.75 4.56 4.07 2b5bA6 TYR 22 HB2 -0.04 0.01 -0.39 -0.04 3.06 2.60 2b5bA6 TYR 22 HB3 -0.03 -0.02 -0.01 -0.04 2.98 2.88 2b5bA6 TYR 22 HD2 -0.05 -0.05 -0.07 -0.04 7.15 6.94 2b5bA6 TYR 22 HE2 -0.33 -0.00 -0.08 -0.04 6.85 6.40 2b5bA6 ASN 23 H 0.20 0.49 -0.02 -0.55 8.53 8.65 2b5bA6 ASN 23 HA 0.02 0.09 0.56 -0.75 4.76 4.67 2b5bA6 ASN 23 HB2 0.04 -0.01 0.11 -0.04 2.88 2.97 2b5bA6 ASN 23 HB3 0.02 -0.07 0.10 -0.04 2.79 2.80 2b5bA6 ASN 23 HD21 -1.13 -0.05 -0.17 -0.04 7.03 5.63 2b5bA6 ASN 23 HD22 -0.36 -0.01 -0.04 -0.04 7.74 7.29 2b5bA6 CYS 24 H 0.25 0.40 0.13 -0.55 8.50 8.73 2b5bA6 CYS 24 HA 0.10 0.20 0.53 -0.75 4.58 4.66 2b5bA6 CYS 24 HB2 0.12 -0.14 -0.32 -0.04 2.97 2.59 2b5bA6 CYS 24 HB3 0.09 0.15 0.11 -0.04 2.97 3.28 2b5bA6 GLY 25 H 0.08 0.22 -0.37 -0.55 8.43 7.81 2b5bA6 GLY 25 HA2 0.17 -0.15 -0.31 -0.51 4.01 3.21 2b5bA6 GLY 25 HA3 0.10 -0.05 0.01 -0.51 4.01 3.56 2b5bA6 LYS 26 H 0.09 0.42 -0.06 -0.55 8.42 8.32 2b5bA6 LYS 26 HA -0.07 0.19 0.85 -0.75 4.32 4.53 2b5bA6 LYS 26 HB2 -0.09 -0.02 -0.07 -0.04 1.87 1.65 2b5bA6 LYS 26 HB3 -0.41 0.03 0.14 -0.04 1.79 1.51 2b5bA6 LYS 26 HG2 -0.21 0.02 0.16 -0.04 1.46 1.39 2b5bA6 LYS 26 HG3 -0.08 0.07 -0.06 -0.04 1.46 1.35 2b5bA6 LYS 26 HD2 -0.09 -0.11 -0.02 -0.04 1.69 1.42 2b5bA6 LYS 26 HD3 -0.17 -0.02 0.02 -0.04 1.68 1.47 2b5bA6 LYS 26 HE2 -0.07 -0.00 0.03 -0.04 2.99 2.90 2b5bA6 LYS 26 HE3 -0.05 0.12 -0.01 -0.04 2.99 3.02 2b5bA6 TYR 27 H 0.07 -0.03 -0.32 -0.55 8.29 7.46 2b5bA6 TYR 27 HA 0.01 0.20 0.58 -0.75 4.56 4.59 2b5bA6 TYR 27 HB2 0.01 -0.22 -0.20 -0.04 3.06 2.60 2b5bA6 TYR 27 HB3 0.00 0.23 0.05 -0.04 2.98 3.22 2b5bA6 TYR 27 HD2 0.01 -0.09 -0.05 -0.04 7.15 6.98 2b5bA6 TYR 27 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2b5bA6 ILE 28 H 0.15 0.20 0.10 -0.55 8.25 8.15 2b5bA6 ILE 28 HA 0.04 0.16 0.69 -0.75 4.18 4.32 2b5bA6 ILE 28 HB 0.03 0.00 0.07 -0.04 1.89 1.95 2b5bA6 ILE 28 HG12 0.03 0.07 -0.04 -0.04 1.49 1.51 2b5bA6 ILE 28 HG13 0.06 0.02 0.09 -0.04 1.21 1.34 2b5bA6 ILE 28 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2b5bA6 ILE 28 HD13 0.02 -0.09 -0.09 -0.04 0.88 0.69 2b5bA6 CYS 29 H 0.03 0.27 -0.20 -0.55 8.50 8.06 2b5bA6 CYS 29 HA 0.03 -0.10 0.03 -0.75 4.58 3.80 2b5bA6 CYS 29 HB2 0.00 0.20 -0.01 -0.04 2.97 3.12 2b5bA6 CYS 29 HB3 -0.00 -0.03 -0.01 -0.04 2.97 2.89 2b5bA6 CYS 30 H 0.01 0.71 0.34 -0.55 8.50 9.01 2b5bA6 CYS 30 HA -0.01 0.16 0.72 -0.75 4.58 4.70 2b5bA6 CYS 30 HB2 0.00 0.11 0.13 -0.04 2.97 3.17 2b5bA6 CYS 30 HB3 -0.00 0.09 0.17 -0.04 2.97 3.19 2b5bA6 VAL 31 H -0.00 0.30 0.11 -0.55 8.24 8.10 2b5bA6 VAL 31 HA -0.01 0.13 0.80 -0.75 4.13 4.30 2b5bA6 VAL 31 HB -0.02 0.09 -0.22 -0.04 2.12 1.94 2b5bA6 VAL 31 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 2b5bA6 VAL 31 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 2b5bA6 PRO 32 HA 0.01 0.19 0.67 -0.51 4.44 4.80 2b5bA6 PRO 32 HB2 0.01 0.03 0.17 -0.04 2.28 2.45 2b5bA6 PRO 32 HB3 0.01 0.04 0.16 -0.04 2.02 2.20 2b5bA6 PRO 32 HG2 0.00 0.02 -0.01 -0.04 2.03 2.00 2b5bA6 PRO 32 HG3 0.00 0.09 0.00 -0.04 2.03 2.09 2b5bA6 PRO 32 HD2 0.00 0.18 -0.05 -0.04 3.68 3.76 2b5bA6 PRO 32 HD3 0.00 0.18 -0.11 -0.04 3.65 3.68 2b5bA6 VAL 33 H 0.01 0.09 -0.92 -0.55 8.24 6.87 2b5bA6 VAL 33 HA 0.03 -0.02 0.46 -0.75 4.13 3.84 2b5bA6 VAL 33 HB 0.05 -0.07 -0.15 -0.04 2.12 1.91 2b5bA6 VAL 33 HG13 0.01 0.04 -0.56 -0.04 0.97 0.41 2b5bA6 VAL 33 HG23 0.02 0.07 -0.06 -0.04 0.95 0.94 2b5bA6 LYS 34 H 0.03 0.19 0.01 -0.55 8.42 8.10 2b5bA6 LYS 34 HA 0.03 0.42 0.20 -0.75 4.32 4.22 2b5bA6 LYS 34 HB2 -0.04 -0.45 0.24 -0.04 1.87 1.59 2b5bA6 LYS 34 HB3 0.09 -0.01 0.12 -0.04 1.79 1.95 2b5bA6 LYS 34 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 2b5bA6 LYS 34 HG3 -0.04 0.12 0.02 -0.04 1.46 1.53 2b5bA6 LYS 34 HD2 -0.23 -0.11 0.11 -0.04 1.69 1.43 2b5bA6 LYS 34 HD3 -0.77 0.06 0.04 -0.04 1.68 0.97 2b5bA6 LYS 34 HE2 -0.27 0.05 -0.01 -0.04 2.99 2.72 2b5bA6 LYS 34 HE3 -0.14 0.03 -0.00 -0.04 2.99 2.83 2b5bA6 VAL 35 H 0.26 0.10 0.02 -0.55 8.24 8.07 2b5bA6 VAL 35 HA 0.10 0.11 0.48 -0.75 4.13 4.07 2b5bA6 VAL 35 HB 0.08 0.15 0.13 -0.04 2.12 2.43 2b5bA6 VAL 35 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.86 2b5bA6 VAL 35 HG23 0.12 0.01 -0.11 -0.04 0.95 0.92 2b5bA6 LYS 36 H 0.07 0.42 -0.22 -0.55 8.42 8.14 2b5bA6 LYS 36 HA -0.02 0.14 0.41 -0.75 4.32 4.10 2b5bA6 LYS 36 HB2 -0.01 0.07 -0.09 -0.04 1.87 1.80 2b5bA6 LYS 36 HB3 0.03 -0.02 -0.52 -0.04 1.79 1.23 2b5bA6 LYS 36 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 2b5bA6 LYS 36 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 2b5bA6 LYS 36 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 2b5bA6 LYS 36 HD3 -0.03 0.26 0.15 -0.04 1.68 2.02 2b5bA6 LYS 36 HE2 -0.01 -0.05 0.07 -0.04 2.99 2.96 2b5bA6 LYS 36 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93