============================================================================= 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 10.079 14.737 -11.454 -99.200 -91.000 TYR 22 0.840 8.554 12.567 -6.686 -99.200 -91.000 TYR 27 0.840 -3.258 9.875 -4.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5bA8 GLU 1 HA 0.01 -0.06 0.13 -0.75 4.29 3.61 2b5bA8 GLU 1 HB2 0.01 -0.01 0.01 -0.04 2.09 2.05 2b5bA8 GLU 1 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 2b5bA8 GLU 1 HG2 0.00 0.03 -0.41 -0.04 2.34 1.92 2b5bA8 GLU 1 HG3 0.00 -0.00 -0.10 -0.04 2.34 2.20 2b5bA8 LYS 2 H 0.01 0.10 0.02 -0.55 8.42 8.00 2b5bA8 LYS 2 HA 0.01 0.05 0.42 -0.75 4.32 4.04 2b5bA8 LYS 2 HB2 0.02 0.09 0.06 -0.04 1.87 2.00 2b5bA8 LYS 2 HB3 0.02 0.02 -0.00 -0.04 1.79 1.78 2b5bA8 LYS 2 HG2 0.01 -0.06 0.11 -0.04 1.46 1.48 2b5bA8 LYS 2 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 2b5bA8 LYS 2 HD2 0.01 0.06 -0.33 -0.04 1.69 1.39 2b5bA8 LYS 2 HD3 0.01 -0.00 -0.19 -0.04 1.68 1.45 2b5bA8 LYS 2 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2b5bA8 LYS 2 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.84 2b5bA8 LYS 3 H 0.01 0.20 0.14 -0.55 8.42 8.22 2b5bA8 LYS 3 HA 0.00 0.10 0.64 -0.75 4.32 4.30 2b5bA8 LYS 3 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 2b5bA8 LYS 3 HB3 0.00 -0.01 0.20 -0.04 1.79 1.94 2b5bA8 LYS 3 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 2b5bA8 LYS 3 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2b5bA8 LYS 3 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2b5bA8 LYS 3 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2b5bA8 LYS 3 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2b5bA8 LYS 3 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2b5bA8 CYS 4 H 0.00 0.30 0.03 -0.55 8.50 8.29 2b5bA8 CYS 4 HA 0.00 0.06 0.03 -0.75 4.58 3.92 2b5bA8 CYS 4 HB2 0.00 0.07 0.02 -0.04 2.97 3.01 2b5bA8 CYS 4 HB3 0.00 0.00 -0.04 -0.04 2.97 2.89 2b5bA8 PRO 5 HA -0.00 0.07 0.24 -0.51 4.44 4.24 2b5bA8 PRO 5 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 2b5bA8 PRO 5 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2b5bA8 PRO 5 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2b5bA8 PRO 5 HG3 -0.00 0.03 -0.02 -0.04 2.03 2.00 2b5bA8 PRO 5 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2b5bA8 PRO 5 HD3 0.00 0.28 0.74 -0.04 3.65 4.63 2b5bA8 GLY 6 H 0.00 0.30 0.11 -0.55 8.43 8.30 2b5bA8 GLY 6 HA2 0.01 -0.11 0.81 -0.51 4.01 4.20 2b5bA8 GLY 6 HA3 0.01 0.04 0.40 -0.51 4.01 3.94 2b5bA8 ARG 7 H 0.01 -0.05 -0.24 -0.55 8.46 7.63 2b5bA8 ARG 7 HA 0.02 0.32 0.31 -0.75 4.34 4.24 2b5bA8 ARG 7 HB2 0.01 0.31 0.16 -0.04 1.90 2.34 2b5bA8 ARG 7 HB3 0.01 -0.15 -0.31 -0.04 1.80 1.31 2b5bA8 ARG 7 HG2 0.02 -0.05 -0.06 -0.04 1.67 1.54 2b5bA8 ARG 7 HG3 0.02 -0.05 0.00 -0.04 1.67 1.61 2b5bA8 ARG 7 HD2 0.01 0.07 0.06 -0.04 3.22 3.32 2b5bA8 ARG 7 HD3 0.01 0.00 0.12 -0.04 3.22 3.31 2b5bA8 CYS 8 H 0.05 0.34 0.03 -0.55 8.50 8.38 2b5bA8 CYS 8 HA 0.08 0.38 -0.39 -0.75 4.58 3.89 2b5bA8 CYS 8 HB2 0.08 0.08 0.04 -0.04 2.97 3.12 2b5bA8 CYS 8 HB3 0.21 -0.14 0.03 -0.04 2.97 3.03 2b5bA8 THR 9 H 0.12 -0.04 0.12 -0.55 8.28 7.93 2b5bA8 THR 9 HA 0.01 0.15 -0.30 -0.75 4.39 3.50 2b5bA8 THR 9 HB -0.09 -0.10 0.23 -0.04 4.32 4.32 2b5bA8 THR 9 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 2b5bA8 LEU 10 H -0.01 0.05 0.15 -0.55 8.37 8.01 2b5bA8 LEU 10 HA 0.01 0.25 0.69 -0.75 4.35 4.54 2b5bA8 LEU 10 HB2 0.00 -0.05 0.21 -0.04 1.64 1.77 2b5bA8 LEU 10 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 2b5bA8 LEU 10 HG -0.01 -0.08 0.10 -0.04 1.64 1.61 2b5bA8 LEU 10 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 2b5bA8 LEU 10 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2b5bA8 LYS 11 H 0.01 0.08 0.06 -0.55 8.42 8.02 2b5bA8 LYS 11 HA 0.02 0.34 0.50 -0.75 4.32 4.43 2b5bA8 LYS 11 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2b5bA8 LYS 11 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 2b5bA8 LYS 11 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2b5bA8 LYS 11 HG3 0.01 0.01 -0.12 -0.04 1.46 1.32 2b5bA8 LYS 11 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2b5bA8 LYS 11 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2b5bA8 LYS 11 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2b5bA8 LYS 11 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2b5bA8 CYS 12 H 0.02 -0.01 -0.04 -0.55 8.50 7.92 2b5bA8 CYS 12 HA 0.04 0.35 0.47 -0.75 4.58 4.69 2b5bA8 CYS 12 HB2 0.01 -0.01 0.12 -0.04 2.97 3.05 2b5bA8 CYS 12 HB3 0.02 -0.08 0.03 -0.04 2.97 2.89 2b5bA8 GLY 13 H 0.04 0.02 -0.00 -0.55 8.43 7.94 2b5bA8 GLY 13 HA2 0.03 0.14 0.68 -0.51 4.01 4.35 2b5bA8 GLY 13 HA3 0.04 -0.02 0.25 -0.51 4.01 3.77 2b5bA8 LYS 14 H 0.06 0.17 0.14 -0.55 8.42 8.24 2b5bA8 LYS 14 HA 0.06 0.13 0.35 -0.75 4.32 4.11 2b5bA8 LYS 14 HB2 0.06 0.21 0.06 -0.04 1.87 2.16 2b5bA8 LYS 14 HB3 0.03 0.02 -0.09 -0.04 1.79 1.72 2b5bA8 LYS 14 HG2 0.03 0.02 0.00 -0.04 1.46 1.47 2b5bA8 LYS 14 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2b5bA8 LYS 14 HD2 0.03 0.03 0.07 -0.04 1.69 1.78 2b5bA8 LYS 14 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2b5bA8 LYS 14 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2b5bA8 LYS 14 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2b5bA8 HIS 15 H 0.15 0.09 -0.22 -0.55 8.41 7.89 2b5bA8 HIS 15 HA 0.06 0.11 0.08 -0.75 4.63 4.13 2b5bA8 HIS 15 HB2 0.00 0.11 0.08 -0.04 3.26 3.42 2b5bA8 HIS 15 HB3 0.12 -0.08 0.12 -0.04 3.20 3.32 2b5bA8 HIS 15 HD2 0.03 0.05 0.07 -0.04 6.97 7.08 2b5bA8 HIS 15 HE1 0.14 0.00 -0.05 -0.04 7.75 7.80 2b5bA8 GLU 16 H -0.05 0.18 -0.05 -0.55 8.60 8.13 2b5bA8 GLU 16 HA 0.03 -0.07 0.15 -0.75 4.29 3.65 2b5bA8 GLU 16 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 2b5bA8 GLU 16 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2b5bA8 GLU 16 HG2 -0.00 0.05 -0.10 -0.04 2.34 2.25 2b5bA8 GLU 16 HG3 0.02 -0.18 -0.22 -0.04 2.34 1.92 2b5bA8 ARG 17 H 0.00 0.03 0.18 -0.55 8.46 8.12 2b5bA8 ARG 17 HA -0.12 0.21 0.43 -0.75 4.34 4.10 2b5bA8 ARG 17 HB2 -0.05 0.10 -0.15 -0.04 1.90 1.76 2b5bA8 ARG 17 HB3 -0.20 0.00 -0.02 -0.04 1.80 1.54 2b5bA8 ARG 17 HG2 -1.14 -0.03 -0.15 -0.04 1.67 0.30 2b5bA8 ARG 17 HG3 -0.36 0.10 -0.16 -0.04 1.67 1.21 2b5bA8 ARG 17 HD2 -0.13 -0.04 -0.20 -0.04 3.22 2.80 2b5bA8 ARG 17 HD3 -0.53 -0.03 -0.10 -0.04 3.22 2.52 2b5bA8 PRO 18 HA -0.05 0.19 0.48 -0.51 4.44 4.55 2b5bA8 PRO 18 HB2 -0.05 0.02 0.05 -0.04 2.28 2.27 2b5bA8 PRO 18 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 2b5bA8 PRO 18 HG2 -0.08 0.01 0.15 -0.04 2.03 2.08 2b5bA8 PRO 18 HG3 -0.06 0.02 0.11 -0.04 2.03 2.06 2b5bA8 PRO 18 HD2 -0.12 0.08 0.21 -0.04 3.68 3.81 2b5bA8 PRO 18 HD3 -0.08 0.16 0.29 -0.04 3.65 3.98 2b5bA8 THR 19 H -0.04 0.50 0.16 -0.55 8.28 8.35 2b5bA8 THR 19 HA -0.03 0.13 0.48 -0.75 4.39 4.21 2b5bA8 THR 19 HB -0.04 -0.02 -0.03 -0.04 4.32 4.19 2b5bA8 THR 19 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.15 2b5bA8 LEU 20 H -0.10 0.54 -0.16 -0.55 8.37 8.09 2b5bA8 LEU 20 HA -0.06 0.06 0.23 -0.75 4.35 3.82 2b5bA8 LEU 20 HB2 -0.41 -0.08 -0.15 -0.04 1.64 0.95 2b5bA8 LEU 20 HB3 -0.13 0.02 -0.11 -0.04 1.64 1.38 2b5bA8 LEU 20 HG -0.34 0.01 -0.07 -0.04 1.64 1.21 2b5bA8 LEU 20 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.49 2b5bA8 LEU 20 HD23 -0.09 -0.00 0.03 -0.04 0.89 0.79 2b5bA8 PRO 21 HA -0.04 0.10 0.44 -0.51 4.44 4.42 2b5bA8 PRO 21 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.32 2b5bA8 PRO 21 HB3 -0.03 0.09 0.07 -0.04 2.02 2.10 2b5bA8 PRO 21 HG2 0.02 -0.01 0.20 -0.04 2.03 2.20 2b5bA8 PRO 21 HG3 -0.00 0.01 0.11 -0.04 2.03 2.10 2b5bA8 PRO 21 HD2 0.00 0.03 0.18 -0.04 3.68 3.84 2b5bA8 PRO 21 HD3 -0.02 0.25 0.19 -0.04 3.65 4.03 2b5bA8 TYR 22 H 0.06 0.39 -0.03 -0.55 8.29 8.15 2b5bA8 TYR 22 HA -0.03 0.14 -0.19 -0.75 4.56 3.73 2b5bA8 TYR 22 HB2 -0.01 -0.04 -0.68 -0.04 3.06 2.28 2b5bA8 TYR 22 HB3 -0.01 0.20 -0.02 -0.04 2.98 3.10 2b5bA8 TYR 22 HD2 0.04 -0.07 -0.09 -0.04 7.15 6.99 2b5bA8 TYR 22 HE2 0.22 -0.00 -0.11 -0.04 6.85 6.92 2b5bA8 ASN 23 H 0.22 0.73 0.02 -0.55 8.53 8.95 2b5bA8 ASN 23 HA -0.03 0.05 0.43 -0.75 4.76 4.45 2b5bA8 ASN 23 HB2 -0.19 0.04 0.03 -0.04 2.88 2.72 2b5bA8 ASN 23 HB3 -0.03 -0.09 -0.12 -0.04 2.79 2.51 2b5bA8 ASN 23 HD21 -0.88 -0.08 -0.62 -0.04 7.03 5.41 2b5bA8 ASN 23 HD22 -0.51 -0.02 -0.07 -0.04 7.74 7.11 2b5bA8 CYS 24 H 0.32 0.42 0.21 -0.55 8.50 8.89 2b5bA8 CYS 24 HA 0.10 0.28 0.42 -0.75 4.58 4.63 2b5bA8 CYS 24 HB2 0.12 -0.16 -0.06 -0.04 2.97 2.82 2b5bA8 CYS 24 HB3 0.10 0.07 0.17 -0.04 2.97 3.27 2b5bA8 GLY 25 H 0.08 0.39 -0.63 -0.55 8.43 7.73 2b5bA8 GLY 25 HA2 0.10 -0.14 -0.21 -0.51 4.01 3.25 2b5bA8 GLY 25 HA3 0.05 -0.05 0.05 -0.51 4.01 3.56 2b5bA8 LYS 26 H -0.59 0.53 -0.25 -0.55 8.42 7.55 2b5bA8 LYS 26 HA -0.25 0.12 0.50 -0.75 4.32 3.93 2b5bA8 LYS 26 HB2 -0.29 -0.06 -0.06 -0.04 1.87 1.42 2b5bA8 LYS 26 HB3 -0.73 -0.00 0.09 -0.04 1.79 1.10 2b5bA8 LYS 26 HG2 -0.17 0.03 0.10 -0.04 1.46 1.38 2b5bA8 LYS 26 HG3 -0.13 0.04 -0.13 -0.04 1.46 1.21 2b5bA8 LYS 26 HD2 -0.05 0.05 -0.03 -0.04 1.69 1.61 2b5bA8 LYS 26 HD3 -0.07 0.03 -0.08 -0.04 1.68 1.53 2b5bA8 LYS 26 HE2 -0.05 -0.14 0.00 -0.04 2.99 2.77 2b5bA8 LYS 26 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2b5bA8 TYR 27 H -0.33 -0.01 -0.68 -0.55 8.29 6.72 2b5bA8 TYR 27 HA 0.01 0.21 0.50 -0.75 4.56 4.53 2b5bA8 TYR 27 HB2 0.01 -0.14 -0.19 -0.04 3.06 2.70 2b5bA8 TYR 27 HB3 0.01 0.14 -0.01 -0.04 2.98 3.08 2b5bA8 TYR 27 HD2 0.02 -0.04 -0.18 -0.04 7.15 6.91 2b5bA8 TYR 27 HE2 0.02 -0.17 0.02 -0.04 6.85 6.67 2b5bA8 ILE 28 H 0.18 0.29 0.04 -0.55 8.25 8.20 2b5bA8 ILE 28 HA 0.04 0.18 0.66 -0.75 4.18 4.31 2b5bA8 ILE 28 HB 0.03 -0.02 0.02 -0.04 1.89 1.88 2b5bA8 ILE 28 HG12 0.04 0.04 -0.04 -0.04 1.49 1.49 2b5bA8 ILE 28 HG13 0.07 0.03 0.09 -0.04 1.21 1.36 2b5bA8 ILE 28 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 2b5bA8 ILE 28 HD13 0.04 -0.10 -0.11 -0.04 0.88 0.67 2b5bA8 CYS 29 H 0.02 0.27 -0.18 -0.55 8.50 8.06 2b5bA8 CYS 29 HA 0.03 -0.11 0.14 -0.75 4.58 3.89 2b5bA8 CYS 29 HB2 -0.01 0.22 0.10 -0.04 2.97 3.23 2b5bA8 CYS 29 HB3 -0.01 -0.03 -0.07 -0.04 2.97 2.82 2b5bA8 CYS 30 H 0.02 0.79 0.34 -0.55 8.50 9.10 2b5bA8 CYS 30 HA -0.00 0.13 0.68 -0.75 4.58 4.63 2b5bA8 CYS 30 HB2 0.01 -0.02 0.12 -0.04 2.97 3.04 2b5bA8 CYS 30 HB3 0.00 0.09 0.12 -0.04 2.97 3.14 2b5bA8 VAL 31 H -0.00 0.25 0.15 -0.55 8.24 8.08 2b5bA8 VAL 31 HA -0.02 0.17 0.75 -0.75 4.13 4.28 2b5bA8 VAL 31 HB -0.02 0.05 -0.25 -0.04 2.12 1.86 2b5bA8 VAL 31 HG13 -0.01 0.04 0.03 -0.04 0.97 0.99 2b5bA8 VAL 31 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 2b5bA8 PRO 32 HA 0.01 0.14 0.68 -0.51 4.44 4.76 2b5bA8 PRO 32 HB2 0.01 -0.00 0.20 -0.04 2.28 2.44 2b5bA8 PRO 32 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 2b5bA8 PRO 32 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 2b5bA8 PRO 32 HG3 -0.00 0.09 0.04 -0.04 2.03 2.11 2b5bA8 PRO 32 HD2 -0.00 0.26 0.19 -0.04 3.68 4.08 2b5bA8 PRO 32 HD3 -0.01 0.18 -0.14 -0.04 3.65 3.64 2b5bA8 VAL 33 H 0.01 0.16 -0.90 -0.55 8.24 6.97 2b5bA8 VAL 33 HA 0.05 -0.03 0.16 -0.75 4.13 3.56 2b5bA8 VAL 33 HB 0.05 -0.08 -0.11 -0.04 2.12 1.94 2b5bA8 VAL 33 HG13 0.01 0.07 -0.47 -0.04 0.97 0.53 2b5bA8 VAL 33 HG23 0.02 0.05 -0.09 -0.04 0.95 0.89 2b5bA8 LYS 34 H 0.08 0.28 -0.08 -0.55 8.42 8.15 2b5bA8 LYS 34 HA 0.08 0.32 0.20 -0.75 4.32 4.17 2b5bA8 LYS 34 HB2 0.07 -0.14 0.14 -0.04 1.87 1.90 2b5bA8 LYS 34 HB3 0.27 -0.08 0.13 -0.04 1.79 2.06 2b5bA8 LYS 34 HG2 0.15 -0.01 0.08 -0.04 1.46 1.64 2b5bA8 LYS 34 HG3 0.04 0.11 0.00 -0.04 1.46 1.57 2b5bA8 LYS 34 HD2 -0.08 -0.16 0.13 -0.04 1.69 1.54 2b5bA8 LYS 34 HD3 -0.27 0.02 0.08 -0.04 1.68 1.46 2b5bA8 LYS 34 HE2 -0.20 0.05 0.00 -0.04 2.99 2.80 2b5bA8 LYS 34 HE3 -0.09 0.03 0.02 -0.04 2.99 2.91 2b5bA8 VAL 35 H 0.47 0.14 0.05 -0.55 8.24 8.35 2b5bA8 VAL 35 HA 0.11 0.23 0.63 -0.75 4.13 4.34 2b5bA8 VAL 35 HB 0.08 0.09 0.16 -0.04 2.12 2.41 2b5bA8 VAL 35 HG13 0.07 -0.05 -0.13 -0.04 0.97 0.82 2b5bA8 VAL 35 HG23 0.12 0.04 -0.11 -0.04 0.95 0.95 2b5bA8 LYS 36 H 0.05 0.59 0.02 -0.55 8.42 8.53 2b5bA8 LYS 36 HA -0.06 0.12 0.55 -0.75 4.32 4.17 2b5bA8 LYS 36 HB2 -0.03 0.05 -0.04 -0.04 1.87 1.81 2b5bA8 LYS 36 HB3 -0.03 0.06 -0.42 -0.04 1.79 1.36 2b5bA8 LYS 36 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 2b5bA8 LYS 36 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2b5bA8 LYS 36 HD2 -0.06 0.04 0.06 -0.04 1.69 1.69 2b5bA8 LYS 36 HD3 -0.09 0.06 0.15 -0.04 1.68 1.76 2b5bA8 LYS 36 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 2b5bA8 LYS 36 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91