============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 4 0.840 14.080 7.614 -13.747 -99.200 -91.000 PHE 7 1.000 0.805 7.060 -9.737 -99.200 -91.000 HIS 13 0.900 15.045 9.613 -22.428 -99.200 -91.000 TYR 25 0.840 7.672 14.035 -12.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds8B1 LYS 10 HA 0.02 -0.09 0.20 -0.75 4.32 3.70 2ds8B1 LEU 11 H 0.02 0.09 0.07 -0.55 8.37 8.00 2ds8B1 LEU 11 HA -0.11 0.04 0.55 -0.75 4.35 4.08 2ds8B1 LEU 11 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2ds8B1 LEU 11 HB3 0.08 0.00 0.13 -0.04 1.64 1.82 2ds8B1 LEU 11 HG -0.47 0.01 -0.23 -0.04 1.64 0.91 2ds8B1 LEU 11 HD13 -0.22 -0.04 0.08 -0.04 0.93 0.70 2ds8B1 LEU 11 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 2ds8B1 LEU 12 H -0.25 0.10 0.24 -0.55 8.37 7.92 2ds8B1 LEU 12 HA -0.17 0.22 0.86 -0.75 4.35 4.50 2ds8B1 LEU 12 HB2 -0.25 -0.07 0.04 -0.04 1.64 1.32 2ds8B1 LEU 12 HB3 -0.62 -0.00 -0.04 -0.04 1.64 0.94 2ds8B1 LEU 12 HG -0.12 0.23 -0.10 -0.04 1.64 1.61 2ds8B1 LEU 12 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2ds8B1 LEU 12 HD23 -0.18 0.03 -0.19 -0.04 0.89 0.50 2ds8B1 TYR 13 H -0.16 0.25 0.10 -0.55 8.29 7.93 2ds8B1 TYR 13 HA -0.10 0.17 0.96 -0.75 4.56 4.83 2ds8B1 TYR 13 HB2 -0.09 -0.01 -0.10 -0.04 3.06 2.82 2ds8B1 TYR 13 HB3 -0.04 0.11 -0.26 -0.04 2.98 2.75 2ds8B1 TYR 13 HD2 -0.07 0.18 -0.26 -0.04 7.15 6.97 2ds8B1 TYR 13 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 2ds8B1 CYS 14 H 0.08 0.75 0.08 -0.55 8.50 8.87 2ds8B1 CYS 14 HA 0.19 0.03 0.26 -0.75 4.58 4.31 2ds8B1 CYS 14 HB2 0.09 0.08 0.06 -0.04 2.97 3.16 2ds8B1 CYS 14 HB3 0.11 -0.07 0.17 -0.04 2.97 3.14 2ds8B1 SER 15 H 0.30 0.54 0.31 -0.55 8.46 9.07 2ds8B1 SER 15 HA 0.06 0.15 0.46 -0.75 4.49 4.40 2ds8B1 SER 15 HB2 0.01 0.08 0.21 -0.04 3.95 4.21 2ds8B1 SER 15 HB3 -0.11 0.07 0.16 -0.04 3.93 4.01 2ds8B1 PHE 16 H 0.41 -0.06 -0.09 -0.55 8.34 8.05 2ds8B1 PHE 16 HA 0.03 0.30 0.79 -0.75 4.62 4.98 2ds8B1 PHE 16 HB2 0.03 -0.19 0.15 -0.04 3.15 3.10 2ds8B1 PHE 16 HB3 0.02 0.07 0.03 -0.04 3.06 3.14 2ds8B1 PHE 16 HD2 0.03 0.03 0.12 -0.04 7.28 7.42 2ds8B1 PHE 16 HE2 0.01 0.02 -0.07 -0.04 7.38 7.31 2ds8B1 PHE 16 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 2ds8B1 CYS 17 H 0.17 -0.13 -0.02 -0.55 8.50 7.97 2ds8B1 CYS 17 HA 0.08 0.36 1.01 -0.75 4.58 5.28 2ds8B1 CYS 17 HB2 0.06 0.10 0.11 -0.04 2.97 3.21 2ds8B1 CYS 17 HB3 0.09 -0.02 -0.04 -0.04 2.97 2.96 2ds8B1 GLY 18 H 0.10 0.20 -0.06 -0.55 8.43 8.13 2ds8B1 GLY 18 HA2 0.08 0.15 0.27 -0.51 4.01 4.00 2ds8B1 GLY 18 HA3 0.06 0.17 0.50 -0.51 4.01 4.22 2ds8B1 LYS 19 H 0.09 -0.08 -0.32 -0.55 8.42 7.56 2ds8B1 LYS 19 HA 0.10 0.14 0.47 -0.75 4.32 4.27 2ds8B1 LYS 19 HB2 0.04 -0.18 0.03 -0.04 1.87 1.73 2ds8B1 LYS 19 HB3 0.02 0.10 -0.05 -0.04 1.79 1.81 2ds8B1 LYS 19 HG2 0.04 0.07 -0.00 -0.04 1.46 1.53 2ds8B1 LYS 19 HG3 0.05 0.02 -0.05 -0.04 1.46 1.43 2ds8B1 LYS 19 HD2 0.03 -0.14 -0.04 -0.04 1.69 1.50 2ds8B1 LYS 19 HD3 0.02 0.10 -0.09 -0.04 1.68 1.67 2ds8B1 LYS 19 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 2ds8B1 LYS 19 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2ds8B1 SER 20 H -0.02 0.13 0.19 -0.55 8.46 8.21 2ds8B1 SER 20 HA -0.70 0.25 0.64 -0.75 4.49 3.92 2ds8B1 SER 20 HB2 -0.64 0.05 0.13 -0.04 3.95 3.45 2ds8B1 SER 20 HB3 -0.40 0.10 0.12 -0.04 3.93 3.71 2ds8B1 GLN 21 H -0.44 0.54 0.29 -0.55 8.47 8.32 2ds8B1 GLN 21 HA -0.16 0.00 0.31 -0.75 4.36 3.76 2ds8B1 GLN 21 HB2 -0.23 0.06 0.02 -0.04 2.15 1.96 2ds8B1 GLN 21 HB3 -0.24 0.01 0.08 -0.04 2.02 1.83 2ds8B1 GLN 21 HG2 -0.54 -0.01 0.23 -0.04 2.40 2.04 2ds8B1 GLN 21 HG3 -1.00 0.03 -0.05 -0.04 2.39 1.34 2ds8B1 GLN 21 HE21 -0.13 0.08 0.01 -0.04 6.97 6.90 2ds8B1 GLN 21 HE22 -0.23 0.00 -0.03 -0.04 7.69 7.39 2ds8B1 HIS 22 H -0.32 0.03 -0.31 -0.55 8.41 7.27 2ds8B1 HIS 22 HA -0.05 0.20 0.50 -0.75 4.63 4.52 2ds8B1 HIS 22 HB2 -0.07 -0.04 -0.01 -0.04 3.26 3.10 2ds8B1 HIS 22 HB3 -0.04 0.05 0.09 -0.04 3.20 3.26 2ds8B1 HIS 22 HD2 -0.10 -0.01 0.01 -0.04 6.97 6.83 2ds8B1 HIS 22 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.68 2ds8B1 GLU 23 H -0.04 0.40 -0.44 -0.55 8.60 7.97 2ds8B1 GLU 23 HA 0.02 0.22 0.82 -0.75 4.29 4.59 2ds8B1 GLU 23 HB2 -0.00 0.01 0.05 -0.04 2.09 2.10 2ds8B1 GLU 23 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 2ds8B1 GLU 23 HG2 0.02 0.09 -0.06 -0.04 2.34 2.36 2ds8B1 GLU 23 HG3 0.01 -0.11 -0.09 -0.04 2.34 2.11 2ds8B1 VAL 24 H -0.03 0.27 -0.20 -0.55 8.24 7.74 2ds8B1 VAL 24 HA 0.00 0.19 0.96 -0.75 4.13 4.52 2ds8B1 VAL 24 HB -0.00 -0.26 0.19 -0.04 2.12 2.00 2ds8B1 VAL 24 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2ds8B1 VAL 24 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.75 2ds8B1 ARG 25 H -0.00 -0.03 0.20 -0.55 8.46 8.08 2ds8B1 ARG 25 HA -0.00 0.23 0.62 -0.75 4.34 4.44 2ds8B1 ARG 25 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 2ds8B1 ARG 25 HB3 -0.00 -0.13 0.14 -0.04 1.80 1.78 2ds8B1 ARG 25 HG2 -0.00 0.00 -0.09 -0.04 1.67 1.54 2ds8B1 ARG 25 HG3 0.00 0.06 0.07 -0.04 1.67 1.76 2ds8B1 ARG 25 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2ds8B1 ARG 25 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.13 2ds8B1 LYS 26 H -0.00 -0.10 0.18 -0.55 8.42 7.95 2ds8B1 LYS 26 HA -0.01 0.30 0.83 -0.75 4.32 4.70 2ds8B1 LYS 26 HB2 -0.00 -0.17 0.04 -0.04 1.87 1.70 2ds8B1 LYS 26 HB3 -0.00 0.08 0.01 -0.04 1.79 1.84 2ds8B1 LYS 26 HG2 -0.00 -0.14 -0.41 -0.04 1.46 0.86 2ds8B1 LYS 26 HG3 -0.00 0.02 -0.07 -0.04 1.46 1.37 2ds8B1 LYS 26 HD2 -0.00 0.29 0.14 -0.04 1.69 2.08 2ds8B1 LYS 26 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 2ds8B1 LYS 26 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2ds8B1 LYS 26 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.94 2ds8B1 LEU 27 H 0.00 0.36 0.11 -0.55 8.37 8.30 2ds8B1 LEU 27 HA 0.03 0.10 0.79 -0.75 4.35 4.52 2ds8B1 LEU 27 HB2 -0.02 -0.00 -0.23 -0.04 1.64 1.35 2ds8B1 LEU 27 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 2ds8B1 LEU 27 HG 0.15 0.07 -0.31 -0.04 1.64 1.50 2ds8B1 LEU 27 HD13 0.07 0.00 -0.33 -0.04 0.93 0.64 2ds8B1 LEU 27 HD23 -0.09 0.00 -0.26 -0.04 0.89 0.50 2ds8B1 ILE 28 H 0.05 0.66 0.32 -0.55 8.25 8.73 2ds8B1 ILE 28 HA 0.03 0.18 0.93 -0.75 4.18 4.57 2ds8B1 ILE 28 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 2ds8B1 ILE 28 HG12 0.00 0.08 -0.06 -0.04 1.49 1.47 2ds8B1 ILE 28 HG13 0.01 -0.17 -0.30 -0.04 1.21 0.71 2ds8B1 ILE 28 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 2ds8B1 ILE 28 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.75 2ds8B1 ALA 29 H 0.01 0.22 0.22 -0.55 8.40 8.30 2ds8B1 ALA 29 HA -0.14 0.22 1.30 -0.75 4.34 4.97 2ds8B1 ALA 29 HB3 -0.15 0.01 0.04 -0.04 1.41 1.26 2ds8B1 GLY 30 H -0.23 0.70 0.28 -0.55 8.43 8.63 2ds8B1 GLY 30 HA2 -0.07 0.17 0.79 -0.51 4.01 4.40 2ds8B1 GLY 30 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 2ds8B1 PRO 31 HA -0.06 0.04 0.51 -0.51 4.44 4.41 2ds8B1 PRO 31 HB2 -0.03 0.04 0.16 -0.04 2.28 2.41 2ds8B1 PRO 31 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2ds8B1 PRO 31 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2ds8B1 PRO 31 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2ds8B1 PRO 31 HD2 -0.03 0.11 0.16 -0.04 3.68 3.88 2ds8B1 PRO 31 HD3 -0.04 0.11 0.20 -0.04 3.65 3.89 2ds8B1 SER 32 H -0.10 0.17 0.26 -0.55 8.46 8.25 2ds8B1 SER 32 HA -0.04 0.00 0.34 -0.75 4.49 4.04 2ds8B1 SER 32 HB2 -0.02 0.17 -0.09 -0.04 3.95 3.97 2ds8B1 SER 32 HB3 0.01 -0.01 0.22 -0.04 3.93 4.10 2ds8B1 VAL 33 H -0.39 0.33 -0.29 -0.55 8.24 7.35 2ds8B1 VAL 33 HA 0.00 0.10 0.58 -0.75 4.13 4.06 2ds8B1 VAL 33 HB -0.02 0.21 -0.22 -0.04 2.12 2.05 2ds8B1 VAL 33 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 2ds8B1 VAL 33 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.98 2ds8B1 TYR 34 H 0.25 0.18 0.25 -0.55 8.29 8.43 2ds8B1 TYR 34 HA 0.08 0.37 1.11 -0.75 4.56 5.37 2ds8B1 TYR 34 HB2 0.09 0.05 0.14 -0.04 3.06 3.30 2ds8B1 TYR 34 HB3 0.06 -0.02 -0.08 -0.04 2.98 2.89 2ds8B1 TYR 34 HD2 0.04 -0.01 -0.15 -0.04 7.15 6.99 2ds8B1 TYR 34 HE2 0.02 0.04 -0.11 -0.04 6.85 6.76 2ds8B1 ILE 35 H 0.15 0.78 0.37 -0.55 8.25 9.00 2ds8B1 ILE 35 HA 0.19 -0.09 0.86 -0.75 4.18 4.40 2ds8B1 ILE 35 HB -0.07 0.08 -0.16 -0.04 1.89 1.70 2ds8B1 ILE 35 HG12 -0.16 0.10 -0.06 -0.04 1.49 1.33 2ds8B1 ILE 35 HG13 -0.27 -0.14 0.14 -0.04 1.21 0.90 2ds8B1 ILE 35 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.82 2ds8B1 ILE 35 HD13 -0.72 0.03 -0.11 -0.04 0.88 0.03 2ds8B1 CYS 36 H 0.05 0.01 0.21 -0.55 8.50 8.23 2ds8B1 CYS 36 HA 0.02 0.40 0.97 -0.75 4.58 5.22 2ds8B1 CYS 36 HB2 0.01 0.09 0.29 -0.04 2.97 3.32 2ds8B1 CYS 36 HB3 0.04 0.04 0.12 -0.04 2.97 3.13 2ds8B1 ASP 37 H -0.00 0.33 0.30 -0.55 8.40 8.48 2ds8B1 ASP 37 HA -0.02 0.14 0.42 -0.75 4.63 4.42 2ds8B1 ASP 37 HB2 -0.01 0.11 0.07 -0.04 2.71 2.83 2ds8B1 ASP 37 HB3 -0.01 0.06 0.15 -0.04 2.70 2.86 2ds8B1 GLU 38 H -0.00 0.06 -0.06 -0.55 8.60 8.05 2ds8B1 GLU 38 HA -0.00 0.17 0.47 -0.75 4.29 4.17 2ds8B1 GLU 38 HB2 0.01 -0.09 0.10 -0.04 2.09 2.08 2ds8B1 GLU 38 HB3 0.01 0.11 0.02 -0.04 1.99 2.08 2ds8B1 GLU 38 HG2 0.00 0.09 0.06 -0.04 2.34 2.46 2ds8B1 GLU 38 HG3 0.00 -0.14 0.11 -0.04 2.34 2.27 2ds8B1 CYS 39 H -0.01 0.02 -0.21 -0.55 8.50 7.75 2ds8B1 CYS 39 HA -0.02 0.15 0.50 -0.75 4.58 4.46 2ds8B1 CYS 39 HB2 -0.06 -0.05 0.15 -0.04 2.97 2.97 2ds8B1 CYS 39 HB3 -0.13 0.10 0.01 -0.04 2.97 2.91 2ds8B1 VAL 40 H -0.06 0.44 -0.13 -0.55 8.24 7.94 2ds8B1 VAL 40 HA -0.11 0.05 0.38 -0.75 4.13 3.70 2ds8B1 VAL 40 HB -0.04 0.04 0.13 -0.04 2.12 2.21 2ds8B1 VAL 40 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.76 2ds8B1 VAL 40 HG23 -0.08 0.04 -0.07 -0.04 0.95 0.80 2ds8B1 ASP 41 H -0.03 0.48 -0.27 -0.55 8.40 8.03 2ds8B1 ASP 41 HA -0.02 0.03 0.39 -0.75 4.63 4.28 2ds8B1 ASP 41 HB2 -0.01 0.04 0.15 -0.04 2.71 2.84 2ds8B1 ASP 41 HB3 -0.01 0.15 0.20 -0.04 2.70 3.00 2ds8B1 LEU 42 H -0.02 0.38 -0.15 -0.55 8.37 8.04 2ds8B1 LEU 42 HA -0.01 0.04 0.48 -0.75 4.35 4.11 2ds8B1 LEU 42 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 2ds8B1 LEU 42 HB3 0.00 -0.01 0.04 -0.04 1.64 1.62 2ds8B1 LEU 42 HG 0.00 0.16 0.10 -0.04 1.64 1.86 2ds8B1 LEU 42 HD13 0.02 -0.01 0.00 -0.04 0.93 0.89 2ds8B1 LEU 42 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2ds8B1 CYS 43 H -0.05 0.57 -0.17 -0.55 8.50 8.29 2ds8B1 CYS 43 HA -0.03 0.00 0.42 -0.75 4.58 4.22 2ds8B1 CYS 43 HB2 -0.08 0.13 0.19 -0.04 2.97 3.17 2ds8B1 CYS 43 HB3 -0.06 -0.03 0.01 -0.04 2.97 2.85 2ds8B1 ASN 44 H -0.03 0.49 -0.25 -0.55 8.53 8.20 2ds8B1 ASN 44 HA -0.02 0.01 0.44 -0.75 4.76 4.44 2ds8B1 ASN 44 HB2 -0.02 0.19 0.18 -0.04 2.88 3.18 2ds8B1 ASN 44 HB3 -0.01 -0.03 0.00 -0.04 2.79 2.70 2ds8B1 ASN 44 HD21 -0.02 -0.07 -0.08 -0.04 7.03 6.81 2ds8B1 ASN 44 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.61 2ds8B1 ASP 45 H -0.01 0.38 -0.18 -0.55 8.40 8.04 2ds8B1 ASP 45 HA -0.01 0.03 0.39 -0.75 4.63 4.29 2ds8B1 ASP 45 HB2 -0.00 0.14 0.19 -0.04 2.71 2.99 2ds8B1 ASP 45 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 2ds8B1 ILE 46 H -0.01 0.48 -0.17 -0.55 8.25 8.00 2ds8B1 ILE 46 HA 0.00 0.02 0.42 -0.75 4.18 3.86 2ds8B1 ILE 46 HB -0.01 0.14 0.20 -0.04 1.89 2.18 2ds8B1 ILE 46 HG12 0.01 -0.04 0.03 -0.04 1.49 1.44 2ds8B1 ILE 46 HG13 -0.00 0.19 0.07 -0.04 1.21 1.43 2ds8B1 ILE 46 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 2ds8B1 ILE 46 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 2ds8B1 ILE 47 H -0.01 0.59 -0.05 -0.55 8.25 8.22 2ds8B1 ILE 47 HA -0.00 -0.01 0.44 -0.75 4.18 3.86 2ds8B1 ILE 47 HB -0.01 0.06 0.15 -0.04 1.89 2.04 2ds8B1 ILE 47 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2ds8B1 ILE 47 HG13 -0.01 0.20 0.12 -0.04 1.21 1.47 2ds8B1 ILE 47 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2ds8B1 ILE 47 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2ds8B1 ARG 48 H -0.01 0.60 -0.17 -0.55 8.46 8.33 2ds8B1 ARG 48 HA -0.00 0.07 0.51 -0.75 4.34 4.16 2ds8B1 ARG 48 HB2 -0.00 0.04 0.07 -0.04 1.90 1.96 2ds8B1 ARG 48 HB3 -0.00 -0.07 0.10 -0.04 1.80 1.78 2ds8B1 ARG 48 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.57 2ds8B1 ARG 48 HG3 -0.01 0.13 0.08 -0.04 1.67 1.83 2ds8B1 ARG 48 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.03 2ds8B1 ARG 48 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2ds8B1 GLU 49 H -0.00 0.19 -0.59 -0.55 8.60 7.65 2ds8B1 GLU 49 HA -0.00 0.02 0.59 -0.75 4.29 4.15 2ds8B1 GLU 49 HB2 -0.00 0.10 0.12 -0.04 2.09 2.27 2ds8B1 GLU 49 HB3 0.00 0.12 0.23 -0.04 1.99 2.30 2ds8B1 GLU 49 HG2 0.00 -0.02 -0.25 -0.04 2.34 2.02 2ds8B1 GLU 49 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 2ds8B1 GLU 50 H -0.00 0.33 -0.06 -0.55 8.60 8.32 2ds8B1 GLU 50 HA 0.00 0.18 0.53 -0.75 4.29 4.24