============================================================================= 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 -2.412 -0.254 5.552 -99.200 -91.000 HIS 11 0.900 -9.497 0.663 0.836 -99.200 -91.000 PHE 23 1.000 4.743 1.056 6.484 -99.200 -91.000 HIS 30 0.900 8.346 1.718 -1.255 -99.200 -91.000 PHE 31 1.000 6.582 -2.593 -4.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bl6A17 GLN 22 HA 0.02 -0.16 0.26 -0.75 4.36 3.73 2bl6A17 GLN 22 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 2bl6A17 GLN 22 HB3 0.01 -0.07 -0.09 -0.04 2.02 1.82 2bl6A17 GLN 22 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 2bl6A17 GLN 22 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2bl6A17 GLN 22 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2bl6A17 GLN 22 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 2bl6A17 THR 23 H 0.01 0.04 0.09 -0.55 8.28 7.87 2bl6A17 THR 23 HA 0.01 0.14 0.15 -0.75 4.39 3.94 2bl6A17 THR 23 HB -0.02 -0.04 -0.00 -0.04 4.32 4.23 2bl6A17 THR 23 HG23 -0.04 0.02 -0.33 -0.04 1.22 0.84 2bl6A17 CYS 24 H -0.17 0.29 0.09 -0.55 8.50 8.17 2bl6A17 CYS 24 HA -0.04 0.15 0.45 -0.75 4.58 4.39 2bl6A17 CYS 24 HB2 -1.38 0.19 0.17 -0.04 2.97 1.91 2bl6A17 CYS 24 HB3 -0.37 -0.27 0.13 -0.04 2.97 2.41 2bl6A17 TYR 25 H 0.33 0.42 0.19 -0.55 8.29 8.67 2bl6A17 TYR 25 HA -0.02 0.12 0.44 -0.75 4.56 4.35 2bl6A17 TYR 25 HB2 0.05 0.17 0.10 -0.04 3.06 3.34 2bl6A17 TYR 25 HB3 0.02 0.09 -0.34 -0.04 2.98 2.71 2bl6A17 TYR 25 HD2 0.06 0.02 0.09 -0.04 7.15 7.28 2bl6A17 TYR 25 HE2 0.09 -0.05 0.04 -0.04 6.85 6.89 2bl6A17 ASN 26 H -0.24 -0.19 -0.34 -0.55 8.53 7.21 2bl6A17 ASN 26 HA -0.35 0.25 0.78 -0.75 4.76 4.68 2bl6A17 ASN 26 HB2 -1.23 0.08 -0.15 -0.04 2.88 1.54 2bl6A17 ASN 26 HB3 -0.48 -0.11 0.06 -0.04 2.79 2.22 2bl6A17 ASN 26 HD21 -0.11 -0.08 -0.15 -0.04 7.03 6.65 2bl6A17 ASN 26 HD22 -0.09 0.02 -0.10 -0.04 7.74 7.53 2bl6A17 CYS 27 H -0.24 -0.03 0.08 -0.55 8.50 7.77 2bl6A17 CYS 27 HA -0.09 0.18 0.28 -0.75 4.58 4.19 2bl6A17 CYS 27 HB2 -0.40 -0.09 0.09 -0.04 2.97 2.54 2bl6A17 CYS 27 HB3 -0.02 0.08 0.09 -0.04 2.97 3.08 2bl6A17 GLY 28 H -0.17 0.09 -0.27 -0.55 8.43 7.54 2bl6A17 GLY 28 HA2 -0.06 0.14 0.36 -0.51 4.01 3.94 2bl6A17 GLY 28 HA3 -0.08 0.08 0.20 -0.51 4.01 3.71 2bl6A17 LYS 29 H -0.14 -0.04 -0.44 -0.55 8.42 7.24 2bl6A17 LYS 29 HA 0.02 0.20 0.62 -0.75 4.32 4.41 2bl6A17 LYS 29 HB2 0.16 -0.07 0.03 -0.04 1.87 1.95 2bl6A17 LYS 29 HB3 0.20 -0.05 -0.10 -0.04 1.79 1.80 2bl6A17 LYS 29 HG2 0.11 0.01 -0.02 -0.04 1.46 1.51 2bl6A17 LYS 29 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 2bl6A17 LYS 29 HD2 0.03 0.00 -0.08 -0.04 1.69 1.61 2bl6A17 LYS 29 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2bl6A17 LYS 29 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2bl6A17 LYS 29 HE3 -0.00 -0.03 -0.50 -0.04 2.99 2.41 2bl6A17 PRO 30 HA 0.03 -0.01 0.32 -0.51 4.44 4.27 2bl6A17 PRO 30 HB2 0.03 0.03 0.03 -0.04 2.28 2.32 2bl6A17 PRO 30 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 2bl6A17 PRO 30 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 2bl6A17 PRO 30 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2bl6A17 PRO 30 HD2 0.03 0.07 0.23 -0.04 3.68 3.96 2bl6A17 PRO 30 HD3 0.01 0.37 0.33 -0.04 3.65 4.33 2bl6A17 GLY 31 H 0.08 0.05 -0.32 -0.55 8.43 7.69 2bl6A17 GLY 31 HA2 0.04 -0.05 0.25 -0.51 4.01 3.74 2bl6A17 GLY 31 HA3 0.04 0.15 0.28 -0.51 4.01 3.97 2bl6A17 HIS 32 H 0.19 0.25 -0.84 -0.55 8.41 7.47 2bl6A17 HIS 32 HA 0.02 -0.01 0.70 -0.75 4.63 4.58 2bl6A17 HIS 32 HB2 0.03 0.09 0.06 -0.04 3.26 3.40 2bl6A17 HIS 32 HB3 0.03 -0.03 -0.02 -0.04 3.20 3.14 2bl6A17 HIS 32 HD2 0.07 -0.00 -0.10 -0.04 6.97 6.90 2bl6A17 HIS 32 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 2bl6A17 LEU 33 H 0.05 0.08 0.22 -0.55 8.37 8.18 2bl6A17 LEU 33 HA 0.03 0.22 0.63 -0.75 4.35 4.47 2bl6A17 LEU 33 HB2 -0.03 -0.09 -0.01 -0.04 1.64 1.47 2bl6A17 LEU 33 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.60 2bl6A17 LEU 33 HG -0.01 0.15 -0.53 -0.04 1.64 1.21 2bl6A17 LEU 33 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 2bl6A17 LEU 33 HD23 0.01 0.04 0.06 -0.04 0.89 0.95 2bl6A17 SER 34 H 0.00 0.20 0.12 -0.55 8.46 8.24 2bl6A17 SER 34 HA -0.01 0.12 0.30 -0.75 4.49 4.14 2bl6A17 SER 34 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 2bl6A17 SER 34 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2bl6A17 SER 35 H -0.01 -0.08 -0.49 -0.55 8.46 7.33 2bl6A17 SER 35 HA -0.01 0.22 0.67 -0.75 4.49 4.61 2bl6A17 SER 35 HB2 -0.02 0.02 0.04 -0.04 3.95 3.96 2bl6A17 SER 35 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 2bl6A17 GLN 36 H -0.02 0.22 -0.07 -0.55 8.47 8.05 2bl6A17 GLN 36 HA -0.09 0.12 0.58 -0.75 4.36 4.21 2bl6A17 GLN 36 HB2 -0.16 -0.01 0.17 -0.04 2.15 2.12 2bl6A17 GLN 36 HB3 -0.22 -0.10 0.21 -0.04 2.02 1.87 2bl6A17 GLN 36 HG2 -1.09 -0.00 0.00 -0.04 2.40 1.27 2bl6A17 GLN 36 HG3 -0.55 -0.00 0.04 -0.04 2.39 1.84 2bl6A17 GLN 36 HE21 -0.18 0.41 0.10 -0.04 6.97 7.26 2bl6A17 GLN 36 HE22 -0.10 -0.05 0.01 -0.04 7.69 7.51 2bl6A17 CYS 37 H 0.10 0.36 0.01 -0.55 8.50 8.42 2bl6A17 CYS 37 HA 0.12 0.16 0.35 -0.75 4.58 4.46 2bl6A17 CYS 37 HB2 0.39 -0.03 -0.01 -0.04 2.97 3.29 2bl6A17 CYS 37 HB3 0.36 -0.08 0.14 -0.04 2.97 3.35 2bl6A17 ARG 38 H 0.06 0.10 0.10 -0.55 8.46 8.16 2bl6A17 ARG 38 HA -0.08 0.10 0.38 -0.75 4.34 3.99 2bl6A17 ARG 38 HB2 -0.38 0.01 0.18 -0.04 1.90 1.68 2bl6A17 ARG 38 HB3 -0.22 0.04 0.16 -0.04 1.80 1.74 2bl6A17 ARG 38 HG2 -0.04 -0.00 0.10 -0.04 1.67 1.68 2bl6A17 ARG 38 HG3 -0.03 0.01 0.08 -0.04 1.67 1.69 2bl6A17 ARG 38 HD2 0.13 0.01 0.09 -0.04 3.22 3.42 2bl6A17 ARG 38 HD3 0.08 0.00 0.05 -0.04 3.22 3.31 2bl6A17 ALA 39 H -0.27 0.06 -0.24 -0.55 8.40 7.40 2bl6A17 ALA 39 HA -0.08 0.17 0.31 -0.75 4.34 3.99 2bl6A17 ALA 39 HB3 -0.21 0.01 -0.40 -0.04 1.41 0.77 2bl6A17 PRO 40 HA 0.07 0.07 0.56 -0.51 4.44 4.63 2bl6A17 PRO 40 HB2 -0.00 0.00 -0.14 -0.04 2.28 2.10 2bl6A17 PRO 40 HB3 0.04 0.23 -0.20 -0.04 2.02 2.05 2bl6A17 PRO 40 HG2 -0.04 -0.10 -0.09 -0.04 2.03 1.76 2bl6A17 PRO 40 HG3 -0.01 0.09 -0.07 -0.04 2.03 2.01 2bl6A17 PRO 40 HD2 -0.03 0.06 0.09 -0.04 3.68 3.75 2bl6A17 PRO 40 HD3 0.00 0.14 -0.13 -0.04 3.65 3.63 2bl6A17 LYS 41 H 0.02 0.80 -0.02 -0.55 8.42 8.67 2bl6A17 LYS 41 HA 0.09 0.12 0.19 -0.75 4.32 3.97 2bl6A17 LYS 41 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 2bl6A17 LYS 41 HB3 0.01 0.17 -0.19 -0.04 1.79 1.74 2bl6A17 LYS 41 HG2 -0.02 0.05 -0.06 -0.04 1.46 1.39 2bl6A17 LYS 41 HG3 -0.04 -0.01 -0.25 -0.04 1.46 1.12 2bl6A17 LYS 41 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2bl6A17 LYS 41 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 2bl6A17 LYS 41 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2bl6A17 LYS 41 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.84 2bl6A17 VAL 42 H -0.07 0.03 -0.79 -0.55 8.24 6.85 2bl6A17 VAL 42 HA -0.36 0.06 0.46 -0.75 4.13 3.53 2bl6A17 VAL 42 HB -0.16 0.00 -0.09 -0.04 2.12 1.83 2bl6A17 VAL 42 HG13 -0.84 -0.02 -0.13 -0.04 0.97 -0.07 2bl6A17 VAL 42 HG23 -0.21 0.00 -0.07 -0.04 0.95 0.63 2bl6A17 CYS 43 H -0.01 0.58 -0.15 -0.55 8.50 8.37 2bl6A17 CYS 43 HA 0.15 0.15 0.59 -0.75 4.58 4.71 2bl6A17 CYS 43 HB2 0.16 0.08 -0.33 -0.04 2.97 2.84 2bl6A17 CYS 43 HB3 -0.00 0.13 -0.05 -0.04 2.97 3.00 2bl6A17 PHE 44 H -0.05 -0.25 0.15 -0.55 8.34 7.63 2bl6A17 PHE 44 HA -0.48 0.17 0.40 -0.75 4.62 3.95 2bl6A17 PHE 44 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 2bl6A17 PHE 44 HB3 0.10 0.15 -0.07 -0.04 3.06 3.19 2bl6A17 PHE 44 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 2bl6A17 PHE 44 HE2 0.04 0.01 -0.03 -0.04 7.38 7.37 2bl6A17 PHE 44 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 2bl6A17 LYS 45 H -0.67 -0.30 0.13 -0.55 8.42 7.02 2bl6A17 LYS 45 HA -0.37 0.26 0.53 -0.75 4.32 3.99 2bl6A17 LYS 45 HB2 -0.59 0.14 -0.20 -0.04 1.87 1.17 2bl6A17 LYS 45 HB3 -1.18 -0.13 0.02 -0.04 1.79 0.46 2bl6A17 LYS 45 HG2 -0.19 -0.00 -0.04 -0.04 1.46 1.19 2bl6A17 LYS 45 HG3 -0.26 -0.00 -0.22 -0.04 1.46 0.94 2bl6A17 LYS 45 HD2 -0.18 0.08 0.09 -0.04 1.69 1.65 2bl6A17 LYS 45 HD3 -0.13 0.01 0.06 -0.04 1.68 1.58 2bl6A17 LYS 45 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2bl6A17 LYS 45 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 2bl6A17 CYS 46 H -0.53 0.04 0.16 -0.55 8.50 7.63 2bl6A17 CYS 46 HA -0.23 0.20 0.34 -0.75 4.58 4.14 2bl6A17 CYS 46 HB2 -0.47 -0.03 0.03 -0.04 2.97 2.46 2bl6A17 CYS 46 HB3 -0.19 0.10 0.10 -0.04 2.97 2.94 2bl6A17 LYS 47 H -0.08 -0.10 -0.08 -0.55 8.42 7.60 2bl6A17 LYS 47 HA 0.15 -0.01 0.18 -0.75 4.32 3.88 2bl6A17 LYS 47 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 2bl6A17 LYS 47 HB3 -0.07 -0.08 -0.11 -0.04 1.79 1.49 2bl6A17 LYS 47 HG2 -0.12 0.12 -0.58 -0.04 1.46 0.83 2bl6A17 LYS 47 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.24 2bl6A17 LYS 47 HD2 -0.05 -0.14 0.04 -0.04 1.69 1.50 2bl6A17 LYS 47 HD3 -0.10 0.07 0.07 -0.04 1.68 1.68 2bl6A17 LYS 47 HE2 -0.11 0.15 0.08 -0.04 2.99 3.07 2bl6A17 LYS 47 HE3 -0.07 -0.13 0.03 -0.04 2.99 2.78 2bl6A17 GLN 48 H -0.54 -0.06 -0.41 -0.55 8.47 6.92 2bl6A17 GLN 48 HA -0.02 0.21 0.57 -0.75 4.36 4.36 2bl6A17 GLN 48 HB2 -0.21 -0.19 0.05 -0.04 2.15 1.75 2bl6A17 GLN 48 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 2bl6A17 GLN 48 HG2 -0.36 0.05 0.01 -0.04 2.40 2.06 2bl6A17 GLN 48 HG3 -0.16 -0.02 0.04 -0.04 2.39 2.20 2bl6A17 GLN 48 HE21 -0.15 0.54 0.12 -0.04 6.97 7.44 2bl6A17 GLN 48 HE22 -0.08 -0.04 0.02 -0.04 7.69 7.55 2bl6A17 PRO 49 HA 0.18 0.12 0.17 -0.51 4.44 4.40 2bl6A17 PRO 49 HB2 0.05 -0.01 0.02 -0.04 2.28 2.31 2bl6A17 PRO 49 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 2bl6A17 PRO 49 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2bl6A17 PRO 49 HG3 0.05 0.09 0.12 -0.04 2.03 2.24 2bl6A17 PRO 49 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 2bl6A17 PRO 49 HD3 0.03 0.20 0.28 -0.04 3.65 4.11 2bl6A17 GLY 50 H 0.10 -0.06 -0.28 -0.55 8.43 7.64 2bl6A17 GLY 50 HA2 -0.16 0.07 0.26 -0.51 4.01 3.67 2bl6A17 GLY 50 HA3 -0.52 0.17 0.61 -0.51 4.01 3.76 2bl6A17 HIS 51 H 0.19 0.09 -0.04 -0.55 8.41 8.11 2bl6A17 HIS 51 HA -0.10 0.14 0.30 -0.75 4.63 4.22 2bl6A17 HIS 51 HB2 -0.01 0.07 0.03 -0.04 3.26 3.31 2bl6A17 HIS 51 HB3 -0.01 0.01 0.06 -0.04 3.20 3.21 2bl6A17 HIS 51 HD2 0.05 0.06 -0.11 -0.04 6.97 6.93 2bl6A17 HIS 51 HE1 0.14 0.03 -0.07 -0.04 7.75 7.82 2bl6A17 PHE 52 H -0.60 0.20 -0.32 -0.55 8.34 7.07 2bl6A17 PHE 52 HA -0.55 -0.16 0.30 -0.75 4.62 3.45 2bl6A17 PHE 52 HB2 -0.13 0.19 0.06 -0.04 3.15 3.22 2bl6A17 PHE 52 HB3 -0.33 -0.02 0.04 -0.04 3.06 2.70 2bl6A17 PHE 52 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.15 2bl6A17 PHE 52 HE2 0.02 0.09 -0.17 -0.04 7.38 7.27 2bl6A17 PHE 52 HZ 0.01 0.05 -0.00 -0.04 7.32 7.34 2bl6A17 SER 53 H -0.79 0.23 -0.21 -0.55 8.46 7.15 2bl6A17 SER 53 HA 0.00 0.11 0.16 -0.75 4.49 4.01 2bl6A17 SER 53 HB2 -0.26 0.09 -0.02 -0.04 3.95 3.71 2bl6A17 SER 53 HB3 -0.08 0.02 0.09 -0.04 3.93 3.91 2bl6A17 LYS 54 H -0.15 0.27 -0.72 -0.55 8.42 7.26 2bl6A17 LYS 54 HA -0.04 0.14 0.72 -0.75 4.32 4.39 2bl6A17 LYS 54 HB2 -0.06 0.06 0.02 -0.04 1.87 1.85 2bl6A17 LYS 54 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 2bl6A17 LYS 54 HG2 -0.06 0.08 -0.16 -0.04 1.46 1.28 2bl6A17 LYS 54 HG3 -0.12 -0.06 -0.35 -0.04 1.46 0.88 2bl6A17 LYS 54 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.50 2bl6A17 LYS 54 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.57 2bl6A17 LYS 54 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.85 2bl6A17 LYS 54 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.80 2bl6A17 GLN 55 H -0.04 0.20 0.02 -0.55 8.47 8.10 2bl6A17 GLN 55 HA 0.03 0.16 0.63 -0.75 4.36 4.43 2bl6A17 GLN 55 HB2 0.06 0.11 -0.15 -0.04 2.15 2.14 2bl6A17 GLN 55 HB3 0.08 -0.14 0.05 -0.04 2.02 1.96 2bl6A17 GLN 55 HG2 0.14 -0.01 -0.18 -0.04 2.40 2.32 2bl6A17 GLN 55 HG3 0.08 0.06 0.05 -0.04 2.39 2.54 2bl6A17 GLN 55 HE21 0.29 -0.06 -0.04 -0.04 6.97 7.13 2bl6A17 GLN 55 HE22 0.18 -0.02 -0.01 -0.04 7.69 7.80 2bl6A17 CYS 56 H -0.01 0.09 0.22 -0.55 8.50 8.26 2bl6A17 CYS 56 HA 0.13 0.14 0.35 -0.75 4.58 4.44 2bl6A17 CYS 56 HB2 0.09 0.02 0.14 -0.04 2.97 3.18 2bl6A17 CYS 56 HB3 0.31 0.02 0.09 -0.04 2.97 3.35 2bl6A17 ARG 57 H 0.05 0.40 0.10 -0.55 8.46 8.46 2bl6A17 ARG 57 HA 0.06 0.19 0.66 -0.75 4.34 4.48 2bl6A17 ARG 57 HB2 0.13 -0.03 -0.22 -0.04 1.90 1.74 2bl6A17 ARG 57 HB3 0.19 -0.09 -0.17 -0.04 1.80 1.69 2bl6A17 ARG 57 HG2 0.05 -0.06 0.01 -0.04 1.67 1.63 2bl6A17 ARG 57 HG3 0.05 0.00 0.10 -0.04 1.67 1.78 2bl6A17 ARG 57 HD2 -0.01 0.10 -0.08 -0.04 3.22 3.19 2bl6A17 ARG 57 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2bl6A17 SER 58 H 0.03 0.03 -0.21 -0.55 8.46 7.77 2bl6A17 SER 58 HA 0.01 0.17 0.07 -0.75 4.49 3.99 2bl6A17 SER 58 HB2 0.01 0.03 -0.08 -0.04 3.95 3.86 2bl6A17 SER 58 HB3 0.00 0.04 -0.04 -0.04 3.93 3.90