============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 -2.445 -0.198 5.557 -99.200 -91.000 HIS 11 0.900 -9.469 0.646 0.732 -99.200 -91.000 PHE 23 1.000 4.700 0.993 6.551 -99.200 -91.000 HIS 30 0.900 8.355 1.538 -1.260 -99.200 -91.000 PHE 31 1.000 6.682 -2.625 -4.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bl6A4 GLN 22 HA 0.02 -0.16 0.29 -0.75 4.36 3.75 2bl6A4 GLN 22 HB2 0.00 -0.06 -0.03 -0.04 2.15 2.02 2bl6A4 GLN 22 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 2bl6A4 GLN 22 HG2 0.04 -0.01 -0.06 -0.04 2.40 2.32 2bl6A4 GLN 22 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.26 2bl6A4 GLN 22 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 2bl6A4 GLN 22 HE22 0.01 -0.01 0.06 -0.04 7.69 7.72 2bl6A4 THR 23 H 0.01 0.04 0.09 -0.55 8.28 7.88 2bl6A4 THR 23 HA 0.01 0.10 0.07 -0.75 4.39 3.82 2bl6A4 THR 23 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 2bl6A4 THR 23 HG23 -0.04 0.02 -0.27 -0.04 1.22 0.90 2bl6A4 CYS 24 H -0.18 0.23 0.11 -0.55 8.50 8.11 2bl6A4 CYS 24 HA -0.05 0.17 0.47 -0.75 4.58 4.40 2bl6A4 CYS 24 HB2 -1.38 0.22 0.16 -0.04 2.97 1.93 2bl6A4 CYS 24 HB3 -0.37 -0.22 0.09 -0.04 2.97 2.43 2bl6A4 TYR 25 H 0.32 0.43 0.17 -0.55 8.29 8.65 2bl6A4 TYR 25 HA -0.02 0.14 0.46 -0.75 4.56 4.38 2bl6A4 TYR 25 HB2 0.05 0.19 0.11 -0.04 3.06 3.37 2bl6A4 TYR 25 HB3 0.02 0.09 -0.32 -0.04 2.98 2.73 2bl6A4 TYR 25 HD2 0.06 0.03 0.09 -0.04 7.15 7.30 2bl6A4 TYR 25 HE2 0.08 -0.05 0.04 -0.04 6.85 6.89 2bl6A4 ASN 26 H -0.27 -0.17 -0.27 -0.55 8.53 7.27 2bl6A4 ASN 26 HA -0.37 0.26 0.77 -0.75 4.76 4.66 2bl6A4 ASN 26 HB2 -1.35 0.08 -0.15 -0.04 2.88 1.42 2bl6A4 ASN 26 HB3 -0.54 -0.10 0.06 -0.04 2.79 2.17 2bl6A4 ASN 26 HD21 -0.12 -0.06 -0.16 -0.04 7.03 6.64 2bl6A4 ASN 26 HD22 -0.09 0.03 -0.11 -0.04 7.74 7.52 2bl6A4 CYS 27 H -0.26 -0.03 0.08 -0.55 8.50 7.74 2bl6A4 CYS 27 HA -0.09 0.18 0.25 -0.75 4.58 4.16 2bl6A4 CYS 27 HB2 -0.40 -0.08 0.06 -0.04 2.97 2.52 2bl6A4 CYS 27 HB3 -0.01 0.08 0.08 -0.04 2.97 3.09 2bl6A4 GLY 28 H -0.15 0.09 -0.41 -0.55 8.43 7.41 2bl6A4 GLY 28 HA2 -0.06 0.11 0.33 -0.51 4.01 3.88 2bl6A4 GLY 28 HA3 -0.07 0.06 0.19 -0.51 4.01 3.69 2bl6A4 LYS 29 H -0.14 -0.06 -0.24 -0.55 8.42 7.42 2bl6A4 LYS 29 HA 0.02 0.26 0.73 -0.75 4.32 4.58 2bl6A4 LYS 29 HB2 0.04 0.22 -0.23 -0.04 1.87 1.86 2bl6A4 LYS 29 HB3 0.09 -0.12 -0.02 -0.04 1.79 1.69 2bl6A4 LYS 29 HG2 0.16 0.03 -0.08 -0.04 1.46 1.54 2bl6A4 LYS 29 HG3 0.17 -0.14 -0.21 -0.04 1.46 1.25 2bl6A4 LYS 29 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 2bl6A4 LYS 29 HD3 0.05 0.02 0.04 -0.04 1.68 1.74 2bl6A4 LYS 29 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2bl6A4 LYS 29 HE3 0.03 0.11 -0.05 -0.04 2.99 3.03 2bl6A4 PRO 30 HA 0.03 -0.04 0.26 -0.51 4.44 4.19 2bl6A4 PRO 30 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 2bl6A4 PRO 30 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2bl6A4 PRO 30 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2bl6A4 PRO 30 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 2bl6A4 PRO 30 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 2bl6A4 PRO 30 HD3 0.01 0.28 0.17 -0.04 3.65 4.07 2bl6A4 GLY 31 H 0.09 0.05 -0.35 -0.55 8.43 7.67 2bl6A4 GLY 31 HA2 0.03 -0.04 0.27 -0.51 4.01 3.77 2bl6A4 GLY 31 HA3 0.03 0.13 0.29 -0.51 4.01 3.96 2bl6A4 HIS 32 H 0.16 0.48 -0.63 -0.55 8.41 7.88 2bl6A4 HIS 32 HA 0.02 0.02 0.79 -0.75 4.63 4.71 2bl6A4 HIS 32 HB2 0.02 0.09 0.04 -0.04 3.26 3.37 2bl6A4 HIS 32 HB3 0.04 -0.05 -0.04 -0.04 3.20 3.10 2bl6A4 HIS 32 HD2 0.07 -0.02 -0.09 -0.04 6.97 6.89 2bl6A4 HIS 32 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 2bl6A4 LEU 33 H 0.06 0.13 0.24 -0.55 8.37 8.25 2bl6A4 LEU 33 HA 0.03 0.20 0.62 -0.75 4.35 4.45 2bl6A4 LEU 33 HB2 -0.02 -0.08 -0.04 -0.04 1.64 1.46 2bl6A4 LEU 33 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 2bl6A4 LEU 33 HG -0.01 0.10 -0.56 -0.04 1.64 1.13 2bl6A4 LEU 33 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 2bl6A4 LEU 33 HD23 0.01 0.04 0.06 -0.04 0.89 0.95 2bl6A4 SER 34 H 0.00 0.20 0.12 -0.55 8.46 8.24 2bl6A4 SER 34 HA -0.01 0.19 0.36 -0.75 4.49 4.28 2bl6A4 SER 34 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 2bl6A4 SER 34 HB3 -0.02 0.08 0.10 -0.04 3.93 4.04 2bl6A4 SER 35 H -0.01 -0.05 -0.48 -0.55 8.46 7.37 2bl6A4 SER 35 HA -0.01 0.19 0.65 -0.75 4.49 4.56 2bl6A4 SER 35 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 2bl6A4 SER 35 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.84 2bl6A4 GLN 36 H -0.01 0.30 -0.11 -0.55 8.47 8.10 2bl6A4 GLN 36 HA -0.08 0.15 0.67 -0.75 4.36 4.34 2bl6A4 GLN 36 HB2 -0.16 -0.02 0.14 -0.04 2.15 2.07 2bl6A4 GLN 36 HB3 -0.19 -0.12 0.23 -0.04 2.02 1.90 2bl6A4 GLN 36 HG2 -1.13 0.05 0.03 -0.04 2.40 1.31 2bl6A4 GLN 36 HG3 -0.56 -0.02 0.04 -0.04 2.39 1.80 2bl6A4 GLN 36 HE21 -0.20 0.55 0.17 -0.04 6.97 7.45 2bl6A4 GLN 36 HE22 -0.11 -0.07 0.03 -0.04 7.69 7.49 2bl6A4 CYS 37 H 0.11 0.41 0.11 -0.55 8.50 8.57 2bl6A4 CYS 37 HA 0.13 0.16 0.43 -0.75 4.58 4.55 2bl6A4 CYS 37 HB2 0.39 -0.03 -0.01 -0.04 2.97 3.28 2bl6A4 CYS 37 HB3 0.37 -0.08 0.14 -0.04 2.97 3.35 2bl6A4 ARG 38 H 0.07 0.11 0.11 -0.55 8.46 8.20 2bl6A4 ARG 38 HA -0.07 0.10 0.39 -0.75 4.34 4.00 2bl6A4 ARG 38 HB2 -0.37 0.01 0.18 -0.04 1.90 1.67 2bl6A4 ARG 38 HB3 -0.23 0.04 0.17 -0.04 1.80 1.74 2bl6A4 ARG 38 HG2 -0.04 -0.00 0.09 -0.04 1.67 1.68 2bl6A4 ARG 38 HG3 -0.02 0.01 0.08 -0.04 1.67 1.69 2bl6A4 ARG 38 HD2 0.14 0.01 0.09 -0.04 3.22 3.42 2bl6A4 ARG 38 HD3 0.08 0.00 0.05 -0.04 3.22 3.31 2bl6A4 ALA 39 H -0.23 0.06 -0.25 -0.55 8.40 7.42 2bl6A4 ALA 39 HA -0.08 0.16 0.27 -0.75 4.34 3.93 2bl6A4 ALA 39 HB3 -0.21 0.02 -0.40 -0.04 1.41 0.77 2bl6A4 PRO 40 HA 0.07 0.09 0.59 -0.51 4.44 4.68 2bl6A4 PRO 40 HB2 -0.00 0.00 -0.09 -0.04 2.28 2.14 2bl6A4 PRO 40 HB3 0.04 0.20 -0.15 -0.04 2.02 2.06 2bl6A4 PRO 40 HG2 -0.03 -0.10 -0.09 -0.04 2.03 1.77 2bl6A4 PRO 40 HG3 -0.01 0.10 -0.05 -0.04 2.03 2.03 2bl6A4 PRO 40 HD2 -0.03 0.06 0.09 -0.04 3.68 3.75 2bl6A4 PRO 40 HD3 0.00 0.14 -0.09 -0.04 3.65 3.66 2bl6A4 LYS 41 H 0.02 0.81 -0.00 -0.55 8.42 8.68 2bl6A4 LYS 41 HA 0.07 0.10 0.15 -0.75 4.32 3.89 2bl6A4 LYS 41 HB2 -0.01 0.15 -0.18 -0.04 1.87 1.79 2bl6A4 LYS 41 HB3 -0.02 -0.06 -0.07 -0.04 1.79 1.60 2bl6A4 LYS 41 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 2bl6A4 LYS 41 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 2bl6A4 LYS 41 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2bl6A4 LYS 41 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 2bl6A4 LYS 41 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2bl6A4 LYS 41 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 2bl6A4 VAL 42 H -0.07 0.02 -0.72 -0.55 8.24 6.92 2bl6A4 VAL 42 HA -0.35 0.05 0.41 -0.75 4.13 3.49 2bl6A4 VAL 42 HB -0.14 -0.00 -0.09 -0.04 2.12 1.84 2bl6A4 VAL 42 HG13 -0.78 -0.02 -0.13 -0.04 0.97 -0.01 2bl6A4 VAL 42 HG23 -0.21 0.01 -0.07 -0.04 0.95 0.63 2bl6A4 CYS 43 H 0.00 0.57 -0.20 -0.55 8.50 8.33 2bl6A4 CYS 43 HA 0.16 0.16 0.60 -0.75 4.58 4.75 2bl6A4 CYS 43 HB2 0.17 0.08 -0.35 -0.04 2.97 2.83 2bl6A4 CYS 43 HB3 -0.01 0.13 -0.06 -0.04 2.97 2.99 2bl6A4 PHE 44 H -0.07 -0.25 0.15 -0.55 8.34 7.62 2bl6A4 PHE 44 HA -0.47 0.17 0.39 -0.75 4.62 3.95 2bl6A4 PHE 44 HB2 0.01 0.03 0.11 -0.04 3.15 3.25 2bl6A4 PHE 44 HB3 0.09 0.15 -0.06 -0.04 3.06 3.20 2bl6A4 PHE 44 HD2 0.02 0.01 -0.07 -0.04 7.28 7.20 2bl6A4 PHE 44 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 2bl6A4 PHE 44 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 2bl6A4 LYS 45 H -0.66 -0.30 0.12 -0.55 8.42 7.02 2bl6A4 LYS 45 HA -0.37 0.28 0.55 -0.75 4.32 4.03 2bl6A4 LYS 45 HB2 -0.61 0.13 -0.22 -0.04 1.87 1.13 2bl6A4 LYS 45 HB3 -1.12 -0.14 0.04 -0.04 1.79 0.53 2bl6A4 LYS 45 HG2 -0.20 -0.00 -0.03 -0.04 1.46 1.18 2bl6A4 LYS 45 HG3 -0.26 0.00 -0.21 -0.04 1.46 0.95 2bl6A4 LYS 45 HD2 -0.18 0.09 0.09 -0.04 1.69 1.65 2bl6A4 LYS 45 HD3 -0.13 0.01 0.06 -0.04 1.68 1.58 2bl6A4 LYS 45 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.86 2bl6A4 LYS 45 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.83 2bl6A4 CYS 46 H -0.52 0.04 0.17 -0.55 8.50 7.64 2bl6A4 CYS 46 HA -0.23 0.21 0.35 -0.75 4.58 4.16 2bl6A4 CYS 46 HB2 -0.36 0.01 0.08 -0.04 2.97 2.65 2bl6A4 CYS 46 HB3 -0.22 0.09 0.09 -0.04 2.97 2.89 2bl6A4 LYS 47 H -0.14 -0.10 -0.05 -0.55 8.42 7.58 2bl6A4 LYS 47 HA 0.16 -0.01 0.18 -0.75 4.32 3.90 2bl6A4 LYS 47 HB2 -0.01 0.01 0.07 -0.04 1.87 1.89 2bl6A4 LYS 47 HB3 -0.07 -0.08 -0.11 -0.04 1.79 1.49 2bl6A4 LYS 47 HG2 -0.12 0.14 -0.56 -0.04 1.46 0.87 2bl6A4 LYS 47 HG3 -0.06 0.01 -0.13 -0.04 1.46 1.24 2bl6A4 LYS 47 HD2 -0.04 -0.11 0.00 -0.04 1.69 1.50 2bl6A4 LYS 47 HD3 -0.09 0.01 0.05 -0.04 1.68 1.61 2bl6A4 LYS 47 HE2 -0.06 -0.08 0.01 -0.04 2.99 2.82 2bl6A4 LYS 47 HE3 -0.05 -0.08 0.07 -0.04 2.99 2.88 2bl6A4 GLN 48 H -0.47 -0.06 -0.40 -0.55 8.47 6.99 2bl6A4 GLN 48 HA 0.00 0.20 0.52 -0.75 4.36 4.34 2bl6A4 GLN 48 HB2 -0.12 -0.18 0.06 -0.04 2.15 1.86 2bl6A4 GLN 48 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 2bl6A4 GLN 48 HG2 -0.29 0.04 -0.00 -0.04 2.40 2.10 2bl6A4 GLN 48 HG3 -0.13 -0.02 0.03 -0.04 2.39 2.23 2bl6A4 GLN 48 HE21 -0.13 0.55 0.12 -0.04 6.97 7.47 2bl6A4 GLN 48 HE22 -0.06 -0.04 0.02 -0.04 7.69 7.57 2bl6A4 PRO 49 HA 0.19 0.12 0.18 -0.51 4.44 4.42 2bl6A4 PRO 49 HB2 0.06 -0.01 0.03 -0.04 2.28 2.31 2bl6A4 PRO 49 HB3 0.08 0.06 0.12 -0.04 2.02 2.24 2bl6A4 PRO 49 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2bl6A4 PRO 49 HG3 0.05 0.09 0.12 -0.04 2.03 2.25 2bl6A4 PRO 49 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 2bl6A4 PRO 49 HD3 0.04 0.19 0.27 -0.04 3.65 4.11 2bl6A4 GLY 50 H 0.09 -0.06 -0.28 -0.55 8.43 7.63 2bl6A4 GLY 50 HA2 -0.17 0.07 0.27 -0.51 4.01 3.67 2bl6A4 GLY 50 HA3 -0.56 0.16 0.60 -0.51 4.01 3.70 2bl6A4 HIS 51 H 0.16 0.11 -0.03 -0.55 8.41 8.10 2bl6A4 HIS 51 HA -0.11 0.15 0.32 -0.75 4.63 4.23 2bl6A4 HIS 51 HB2 -0.01 0.06 0.03 -0.04 3.26 3.31 2bl6A4 HIS 51 HB3 -0.01 0.00 0.06 -0.04 3.20 3.20 2bl6A4 HIS 51 HD2 0.05 0.05 -0.12 -0.04 6.97 6.90 2bl6A4 HIS 51 HE1 0.16 0.05 -0.07 -0.04 7.75 7.84 2bl6A4 PHE 52 H -0.73 0.21 -0.30 -0.55 8.34 6.96 2bl6A4 PHE 52 HA -0.60 -0.16 0.28 -0.75 4.62 3.39 2bl6A4 PHE 52 HB2 -0.14 0.19 0.05 -0.04 3.15 3.21 2bl6A4 PHE 52 HB3 -0.35 -0.02 0.04 -0.04 3.06 2.69 2bl6A4 PHE 52 HD2 -0.02 0.05 -0.12 -0.04 7.28 7.14 2bl6A4 PHE 52 HE2 0.01 0.08 -0.17 -0.04 7.38 7.25 2bl6A4 PHE 52 HZ 0.00 0.06 -0.01 -0.04 7.32 7.33 2bl6A4 SER 53 H -0.78 0.22 -0.21 -0.55 8.46 7.14 2bl6A4 SER 53 HA 0.00 0.11 0.15 -0.75 4.49 4.00 2bl6A4 SER 53 HB2 -0.26 0.09 -0.03 -0.04 3.95 3.70 2bl6A4 SER 53 HB3 -0.08 0.02 0.08 -0.04 3.93 3.91 2bl6A4 LYS 54 H -0.16 0.27 -0.73 -0.55 8.42 7.25 2bl6A4 LYS 54 HA -0.04 0.14 0.72 -0.75 4.32 4.39 2bl6A4 LYS 54 HB2 -0.06 0.06 0.02 -0.04 1.87 1.84 2bl6A4 LYS 54 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 2bl6A4 LYS 54 HG2 -0.06 0.08 -0.16 -0.04 1.46 1.27 2bl6A4 LYS 54 HG3 -0.13 -0.06 -0.36 -0.04 1.46 0.87 2bl6A4 LYS 54 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.50 2bl6A4 LYS 54 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 2bl6A4 LYS 54 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 2bl6A4 LYS 54 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.81 2bl6A4 GLN 55 H -0.04 0.20 0.02 -0.55 8.47 8.11 2bl6A4 GLN 55 HA 0.04 0.16 0.63 -0.75 4.36 4.43 2bl6A4 GLN 55 HB2 0.08 0.11 -0.15 -0.04 2.15 2.15 2bl6A4 GLN 55 HB3 0.12 -0.15 0.05 -0.04 2.02 2.00 2bl6A4 GLN 55 HG2 0.16 -0.01 -0.18 -0.04 2.40 2.33 2bl6A4 GLN 55 HG3 0.09 0.06 0.06 -0.04 2.39 2.55 2bl6A4 GLN 55 HE21 0.28 -0.06 -0.04 -0.04 6.97 7.12 2bl6A4 GLN 55 HE22 0.15 -0.02 -0.01 -0.04 7.69 7.76 2bl6A4 CYS 56 H 0.02 0.09 0.21 -0.55 8.50 8.28 2bl6A4 CYS 56 HA 0.16 0.15 0.35 -0.75 4.58 4.49 2bl6A4 CYS 56 HB2 0.14 0.01 0.14 -0.04 2.97 3.22 2bl6A4 CYS 56 HB3 0.34 0.02 0.11 -0.04 2.97 3.39 2bl6A4 ARG 57 H 0.06 0.39 0.09 -0.55 8.46 8.45 2bl6A4 ARG 57 HA 0.06 0.19 0.65 -0.75 4.34 4.48 2bl6A4 ARG 57 HB2 0.12 -0.01 -0.22 -0.04 1.90 1.76 2bl6A4 ARG 57 HB3 0.19 -0.10 -0.17 -0.04 1.80 1.68 2bl6A4 ARG 57 HG2 0.05 -0.07 0.01 -0.04 1.67 1.62 2bl6A4 ARG 57 HG3 0.05 0.00 0.10 -0.04 1.67 1.78 2bl6A4 ARG 57 HD2 -0.01 0.10 -0.08 -0.04 3.22 3.19 2bl6A4 ARG 57 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 2bl6A4 SER 58 H 0.03 0.04 -0.21 -0.55 8.46 7.78 2bl6A4 SER 58 HA 0.01 0.16 0.07 -0.75 4.49 3.98 2bl6A4 SER 58 HB2 0.01 0.03 -0.08 -0.04 3.95 3.87 2bl6A4 SER 58 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90