============================================================================= 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 -2.519 -0.213 5.545 -99.200 -91.000 HIS 11 0.900 -9.546 0.540 0.855 -99.200 -91.000 PHE 23 1.000 4.688 1.405 6.352 -99.200 -91.000 HIS 30 0.900 8.373 1.552 -1.380 -99.200 -91.000 PHE 31 1.000 6.821 -3.264 -4.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bl6A6 GLN 22 HA 0.02 -0.15 0.29 -0.75 4.36 3.77 2bl6A6 GLN 22 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 2bl6A6 GLN 22 HB3 0.02 -0.03 0.03 -0.04 2.02 1.99 2bl6A6 GLN 22 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 2bl6A6 GLN 22 HG3 -0.00 0.02 -0.15 -0.04 2.39 2.21 2bl6A6 GLN 22 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 2bl6A6 GLN 22 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2bl6A6 THR 23 H 0.01 0.03 0.10 -0.55 8.28 7.88 2bl6A6 THR 23 HA 0.01 0.12 0.11 -0.75 4.39 3.89 2bl6A6 THR 23 HB -0.02 -0.04 0.02 -0.04 4.32 4.24 2bl6A6 THR 23 HG23 -0.04 0.04 -0.30 -0.04 1.22 0.88 2bl6A6 CYS 24 H -0.16 0.32 0.08 -0.55 8.50 8.20 2bl6A6 CYS 24 HA -0.05 0.15 0.44 -0.75 4.58 4.37 2bl6A6 CYS 24 HB2 -1.34 0.21 0.16 -0.04 2.97 1.95 2bl6A6 CYS 24 HB3 -0.37 -0.27 0.11 -0.04 2.97 2.39 2bl6A6 TYR 25 H 0.31 0.43 0.19 -0.55 8.29 8.67 2bl6A6 TYR 25 HA -0.03 0.13 0.43 -0.75 4.56 4.34 2bl6A6 TYR 25 HB2 0.04 0.18 0.11 -0.04 3.06 3.36 2bl6A6 TYR 25 HB3 0.02 0.10 -0.28 -0.04 2.98 2.79 2bl6A6 TYR 25 HD2 0.06 0.02 0.09 -0.04 7.15 7.28 2bl6A6 TYR 25 HE2 0.08 -0.04 0.04 -0.04 6.85 6.89 2bl6A6 ASN 26 H -0.27 -0.17 -0.27 -0.55 8.53 7.28 2bl6A6 ASN 26 HA -0.36 0.26 0.74 -0.75 4.76 4.64 2bl6A6 ASN 26 HB2 -1.29 0.07 -0.14 -0.04 2.88 1.48 2bl6A6 ASN 26 HB3 -0.54 -0.10 0.07 -0.04 2.79 2.18 2bl6A6 ASN 26 HD21 -0.12 -0.07 -0.15 -0.04 7.03 6.65 2bl6A6 ASN 26 HD22 -0.09 0.02 -0.11 -0.04 7.74 7.52 2bl6A6 CYS 27 H -0.25 -0.03 0.08 -0.55 8.50 7.75 2bl6A6 CYS 27 HA -0.09 0.18 0.28 -0.75 4.58 4.19 2bl6A6 CYS 27 HB2 -0.37 -0.08 0.08 -0.04 2.97 2.56 2bl6A6 CYS 27 HB3 -0.01 0.08 0.09 -0.04 2.97 3.08 2bl6A6 GLY 28 H -0.16 0.09 -0.29 -0.55 8.43 7.52 2bl6A6 GLY 28 HA2 -0.06 0.13 0.37 -0.51 4.01 3.94 2bl6A6 GLY 28 HA3 -0.07 0.08 0.19 -0.51 4.01 3.70 2bl6A6 LYS 29 H -0.13 -0.05 -0.45 -0.55 8.42 7.25 2bl6A6 LYS 29 HA 0.03 0.20 0.63 -0.75 4.32 4.43 2bl6A6 LYS 29 HB2 0.18 -0.07 0.01 -0.04 1.87 1.96 2bl6A6 LYS 29 HB3 0.21 -0.05 -0.12 -0.04 1.79 1.79 2bl6A6 LYS 29 HG2 0.11 0.01 -0.02 -0.04 1.46 1.51 2bl6A6 LYS 29 HG3 0.06 0.02 0.01 -0.04 1.46 1.51 2bl6A6 LYS 29 HD2 0.03 0.01 -0.08 -0.04 1.69 1.61 2bl6A6 LYS 29 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2bl6A6 LYS 29 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2bl6A6 LYS 29 HE3 0.00 -0.03 -0.53 -0.04 2.99 2.39 2bl6A6 PRO 30 HA 0.03 -0.02 0.30 -0.51 4.44 4.24 2bl6A6 PRO 30 HB2 0.03 0.03 0.02 -0.04 2.28 2.31 2bl6A6 PRO 30 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 2bl6A6 PRO 30 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 2bl6A6 PRO 30 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2bl6A6 PRO 30 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 2bl6A6 PRO 30 HD3 0.01 0.36 0.31 -0.04 3.65 4.28 2bl6A6 GLY 31 H 0.09 0.04 -0.35 -0.55 8.43 7.66 2bl6A6 GLY 31 HA2 0.03 -0.04 0.26 -0.51 4.01 3.75 2bl6A6 GLY 31 HA3 0.03 0.14 0.27 -0.51 4.01 3.94 2bl6A6 HIS 32 H 0.16 0.53 -0.60 -0.55 8.41 7.95 2bl6A6 HIS 32 HA 0.02 0.02 0.79 -0.75 4.63 4.71 2bl6A6 HIS 32 HB2 0.03 0.14 0.03 -0.04 3.26 3.41 2bl6A6 HIS 32 HB3 0.04 -0.06 -0.05 -0.04 3.20 3.08 2bl6A6 HIS 32 HD2 0.07 -0.01 -0.11 -0.04 6.97 6.87 2bl6A6 HIS 32 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2bl6A6 LEU 33 H 0.06 0.14 0.23 -0.55 8.37 8.25 2bl6A6 LEU 33 HA 0.03 0.19 0.57 -0.75 4.35 4.40 2bl6A6 LEU 33 HB2 -0.02 -0.07 -0.07 -0.04 1.64 1.44 2bl6A6 LEU 33 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.59 2bl6A6 LEU 33 HG 0.00 0.11 -0.56 -0.04 1.64 1.15 2bl6A6 LEU 33 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2bl6A6 LEU 33 HD23 0.01 0.04 0.07 -0.04 0.89 0.96 2bl6A6 SER 34 H 0.00 0.20 0.12 -0.55 8.46 8.23 2bl6A6 SER 34 HA -0.02 0.26 0.38 -0.75 4.49 4.36 2bl6A6 SER 34 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 2bl6A6 SER 34 HB3 -0.03 0.08 0.10 -0.04 3.93 4.03 2bl6A6 SER 35 H -0.01 -0.03 -0.45 -0.55 8.46 7.42 2bl6A6 SER 35 HA -0.01 0.17 0.61 -0.75 4.49 4.50 2bl6A6 SER 35 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 2bl6A6 SER 35 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 2bl6A6 GLN 36 H -0.00 0.36 -0.17 -0.55 8.47 8.10 2bl6A6 GLN 36 HA -0.08 0.16 0.76 -0.75 4.36 4.45 2bl6A6 GLN 36 HB2 -0.15 -0.02 0.08 -0.04 2.15 2.02 2bl6A6 GLN 36 HB3 -0.18 -0.13 0.23 -0.04 2.02 1.90 2bl6A6 GLN 36 HG2 -1.13 0.04 0.02 -0.04 2.40 1.30 2bl6A6 GLN 36 HG3 -0.56 -0.03 0.04 -0.04 2.39 1.80 2bl6A6 GLN 36 HE21 -0.21 0.54 0.16 -0.04 6.97 7.42 2bl6A6 GLN 36 HE22 -0.11 -0.07 0.02 -0.04 7.69 7.48 2bl6A6 CYS 37 H 0.10 0.48 0.19 -0.55 8.50 8.72 2bl6A6 CYS 37 HA 0.13 0.14 0.45 -0.75 4.58 4.55 2bl6A6 CYS 37 HB2 0.38 -0.01 0.00 -0.04 2.97 3.30 2bl6A6 CYS 37 HB3 0.35 -0.08 0.15 -0.04 2.97 3.35 2bl6A6 ARG 38 H 0.02 0.11 0.13 -0.55 8.46 8.17 2bl6A6 ARG 38 HA -0.09 0.10 0.42 -0.75 4.34 4.02 2bl6A6 ARG 38 HB2 -0.38 -0.01 0.20 -0.04 1.90 1.67 2bl6A6 ARG 38 HB3 -0.22 0.07 0.20 -0.04 1.80 1.81 2bl6A6 ARG 38 HG2 -0.04 -0.00 0.09 -0.04 1.67 1.67 2bl6A6 ARG 38 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 2bl6A6 ARG 38 HD2 0.05 0.03 0.07 -0.04 3.22 3.33 2bl6A6 ARG 38 HD3 0.06 -0.00 0.04 -0.04 3.22 3.28 2bl6A6 ALA 39 H -0.27 0.04 -0.25 -0.55 8.40 7.37 2bl6A6 ALA 39 HA -0.08 0.13 0.21 -0.75 4.34 3.85 2bl6A6 ALA 39 HB3 -0.19 0.03 -0.43 -0.04 1.41 0.78 2bl6A6 PRO 40 HA 0.07 0.09 0.56 -0.51 4.44 4.65 2bl6A6 PRO 40 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.12 2bl6A6 PRO 40 HB3 0.04 0.23 -0.15 -0.04 2.02 2.09 2bl6A6 PRO 40 HG2 -0.02 -0.08 -0.08 -0.04 2.03 1.81 2bl6A6 PRO 40 HG3 0.00 0.10 -0.03 -0.04 2.03 2.05 2bl6A6 PRO 40 HD2 -0.03 0.08 0.08 -0.04 3.68 3.77 2bl6A6 PRO 40 HD3 0.01 0.10 -0.09 -0.04 3.65 3.63 2bl6A6 LYS 41 H 0.02 0.81 -0.01 -0.55 8.42 8.69 2bl6A6 LYS 41 HA 0.08 0.10 0.13 -0.75 4.32 3.87 2bl6A6 LYS 41 HB2 -0.01 0.18 -0.20 -0.04 1.87 1.80 2bl6A6 LYS 41 HB3 -0.03 -0.06 -0.06 -0.04 1.79 1.60 2bl6A6 LYS 41 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.30 2bl6A6 LYS 41 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 2bl6A6 LYS 41 HD2 0.04 0.02 0.10 -0.04 1.69 1.81 2bl6A6 LYS 41 HD3 -0.01 0.09 0.03 -0.04 1.68 1.75 2bl6A6 LYS 41 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.85 2bl6A6 LYS 41 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 2bl6A6 VAL 42 H -0.07 0.04 -0.60 -0.55 8.24 7.06 2bl6A6 VAL 42 HA -0.40 0.04 0.37 -0.75 4.13 3.38 2bl6A6 VAL 42 HB -0.09 -0.00 -0.09 -0.04 2.12 1.90 2bl6A6 VAL 42 HG13 -0.47 -0.02 -0.12 -0.04 0.97 0.32 2bl6A6 VAL 42 HG23 -0.15 0.00 -0.06 -0.04 0.95 0.71 2bl6A6 CYS 43 H 0.00 0.55 -0.27 -0.55 8.50 8.24 2bl6A6 CYS 43 HA 0.15 0.15 0.63 -0.75 4.58 4.75 2bl6A6 CYS 43 HB2 0.18 0.08 -0.35 -0.04 2.97 2.84 2bl6A6 CYS 43 HB3 -0.00 0.14 -0.10 -0.04 2.97 2.96 2bl6A6 PHE 44 H -0.01 -0.21 0.14 -0.55 8.34 7.72 2bl6A6 PHE 44 HA -0.35 0.18 0.44 -0.75 4.62 4.14 2bl6A6 PHE 44 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 2bl6A6 PHE 44 HB3 0.10 0.12 -0.03 -0.04 3.06 3.21 2bl6A6 PHE 44 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 2bl6A6 PHE 44 HE2 0.04 0.02 -0.03 -0.04 7.38 7.36 2bl6A6 PHE 44 HZ 0.03 0.03 -0.02 -0.04 7.32 7.31 2bl6A6 LYS 45 H -0.62 -0.28 0.09 -0.55 8.42 7.06 2bl6A6 LYS 45 HA -0.36 0.34 0.52 -0.75 4.32 4.07 2bl6A6 LYS 45 HB2 -0.65 0.13 -0.22 -0.04 1.87 1.09 2bl6A6 LYS 45 HB3 -1.06 -0.14 0.05 -0.04 1.79 0.60 2bl6A6 LYS 45 HG2 -0.25 -0.00 -0.19 -0.04 1.46 0.98 2bl6A6 LYS 45 HG3 -0.21 0.08 0.05 -0.04 1.46 1.35 2bl6A6 LYS 45 HD2 -0.15 -0.04 -0.02 -0.04 1.69 1.44 2bl6A6 LYS 45 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 2bl6A6 LYS 45 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 2bl6A6 LYS 45 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2bl6A6 CYS 46 H -0.50 0.07 0.15 -0.55 8.50 7.68 2bl6A6 CYS 46 HA -0.23 0.17 0.29 -0.75 4.58 4.06 2bl6A6 CYS 46 HB2 -0.48 -0.03 0.03 -0.04 2.97 2.44 2bl6A6 CYS 46 HB3 -0.20 0.09 0.11 -0.04 2.97 2.93 2bl6A6 LYS 47 H -0.09 -0.09 -0.15 -0.55 8.42 7.53 2bl6A6 LYS 47 HA 0.14 -0.01 0.14 -0.75 4.32 3.85 2bl6A6 LYS 47 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 2bl6A6 LYS 47 HB3 -0.06 -0.03 -0.13 -0.04 1.79 1.52 2bl6A6 LYS 47 HG2 -0.10 0.16 -0.43 -0.04 1.46 1.05 2bl6A6 LYS 47 HG3 -0.05 -0.01 -0.11 -0.04 1.46 1.25 2bl6A6 LYS 47 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 2bl6A6 LYS 47 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.53 2bl6A6 LYS 47 HE2 -0.05 -0.13 0.01 -0.04 2.99 2.78 2bl6A6 LYS 47 HE3 -0.08 -0.14 0.03 -0.04 2.99 2.75 2bl6A6 GLN 48 H -0.52 -0.05 -0.48 -0.55 8.47 6.87 2bl6A6 GLN 48 HA -0.02 0.19 0.48 -0.75 4.36 4.25 2bl6A6 GLN 48 HB2 -0.19 -0.18 0.04 -0.04 2.15 1.78 2bl6A6 GLN 48 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2bl6A6 GLN 48 HG2 -0.33 0.04 0.00 -0.04 2.40 2.07 2bl6A6 GLN 48 HG3 -0.15 -0.02 0.03 -0.04 2.39 2.21 2bl6A6 GLN 48 HE21 -0.14 0.54 0.14 -0.04 6.97 7.47 2bl6A6 GLN 48 HE22 -0.07 -0.04 0.02 -0.04 7.69 7.56 2bl6A6 PRO 49 HA 0.16 0.13 0.18 -0.51 4.44 4.40 2bl6A6 PRO 49 HB2 0.05 -0.01 0.03 -0.04 2.28 2.31 2bl6A6 PRO 49 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 2bl6A6 PRO 49 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 2bl6A6 PRO 49 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 2bl6A6 PRO 49 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 2bl6A6 PRO 49 HD3 0.03 0.19 0.27 -0.04 3.65 4.09 2bl6A6 GLY 50 H 0.10 -0.04 -0.25 -0.55 8.43 7.70 2bl6A6 GLY 50 HA2 -0.15 0.07 0.27 -0.51 4.01 3.69 2bl6A6 GLY 50 HA3 -0.45 0.17 0.64 -0.51 4.01 3.86 2bl6A6 HIS 51 H 0.21 0.14 -0.06 -0.55 8.41 8.15 2bl6A6 HIS 51 HA -0.09 0.14 0.29 -0.75 4.63 4.22 2bl6A6 HIS 51 HB2 0.00 0.06 0.02 -0.04 3.26 3.31 2bl6A6 HIS 51 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 2bl6A6 HIS 51 HD2 0.06 0.05 -0.13 -0.04 6.97 6.91 2bl6A6 HIS 51 HE1 0.14 0.04 -0.11 -0.04 7.75 7.78 2bl6A6 PHE 52 H -0.53 0.21 -0.33 -0.55 8.34 7.14 2bl6A6 PHE 52 HA -0.54 -0.17 0.32 -0.75 4.62 3.48 2bl6A6 PHE 52 HB2 -0.13 0.13 0.01 -0.04 3.15 3.12 2bl6A6 PHE 52 HB3 -0.32 0.03 0.07 -0.04 3.06 2.80 2bl6A6 PHE 52 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.11 2bl6A6 PHE 52 HE2 0.01 0.10 -0.11 -0.04 7.38 7.34 2bl6A6 PHE 52 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 2bl6A6 SER 53 H -0.88 0.23 -0.22 -0.55 8.46 7.05 2bl6A6 SER 53 HA -0.02 0.13 0.12 -0.75 4.49 3.96 2bl6A6 SER 53 HB2 -0.29 0.09 -0.01 -0.04 3.95 3.70 2bl6A6 SER 53 HB3 -0.11 0.02 0.08 -0.04 3.93 3.88 2bl6A6 LYS 54 H -0.15 0.28 -0.74 -0.55 8.42 7.26 2bl6A6 LYS 54 HA -0.03 0.12 0.65 -0.75 4.32 4.30 2bl6A6 LYS 54 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.95 2bl6A6 LYS 54 HB3 -0.06 0.03 -0.12 -0.04 1.79 1.59 2bl6A6 LYS 54 HG2 -0.10 -0.00 -0.06 -0.04 1.46 1.26 2bl6A6 LYS 54 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.34 2bl6A6 LYS 54 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 2bl6A6 LYS 54 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2bl6A6 LYS 54 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.87 2bl6A6 LYS 54 HE3 -0.07 0.03 -0.09 -0.04 2.99 2.81 2bl6A6 GLN 55 H -0.04 0.26 0.08 -0.55 8.47 8.22 2bl6A6 GLN 55 HA 0.04 0.16 0.63 -0.75 4.36 4.43 2bl6A6 GLN 55 HB2 0.08 0.09 -0.16 -0.04 2.15 2.12 2bl6A6 GLN 55 HB3 0.09 -0.12 0.02 -0.04 2.02 1.97 2bl6A6 GLN 55 HG2 0.15 -0.01 -0.10 -0.04 2.40 2.41 2bl6A6 GLN 55 HG3 0.09 0.06 0.09 -0.04 2.39 2.59 2bl6A6 GLN 55 HE21 0.32 -0.02 -0.07 -0.04 6.97 7.15 2bl6A6 GLN 55 HE22 0.19 -0.05 -0.01 -0.04 7.69 7.78 2bl6A6 CYS 56 H -0.01 0.15 0.29 -0.55 8.50 8.38 2bl6A6 CYS 56 HA 0.13 0.19 0.59 -0.75 4.58 4.74 2bl6A6 CYS 56 HB2 0.08 0.02 0.14 -0.04 2.97 3.17 2bl6A6 CYS 56 HB3 0.27 0.03 0.14 -0.04 2.97 3.37 2bl6A6 ARG 57 H 0.05 0.29 0.10 -0.55 8.46 8.35 2bl6A6 ARG 57 HA 0.06 0.16 0.49 -0.75 4.34 4.29 2bl6A6 ARG 57 HB2 0.15 0.01 -0.34 -0.04 1.90 1.68 2bl6A6 ARG 57 HB3 0.22 -0.10 -0.25 -0.04 1.80 1.63 2bl6A6 ARG 57 HG2 0.09 -0.02 -0.02 -0.04 1.67 1.67 2bl6A6 ARG 57 HG3 0.08 -0.03 0.08 -0.04 1.67 1.76 2bl6A6 ARG 57 HD2 0.02 -0.04 0.02 -0.04 3.22 3.19 2bl6A6 ARG 57 HD3 0.04 -0.00 0.08 -0.04 3.22 3.30 2bl6A6 SER 58 H 0.03 0.01 -0.20 -0.55 8.46 7.76 2bl6A6 SER 58 HA 0.00 0.24 0.05 -0.75 4.49 4.03 2bl6A6 SER 58 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 2bl6A6 SER 58 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91