============================================================================= 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 -2.604 -0.190 5.669 -99.200 -91.000 HIS 11 0.900 -9.582 0.486 0.138 -99.200 -91.000 PHE 23 1.000 4.615 0.645 6.781 -99.200 -91.000 HIS 30 0.900 8.167 1.551 -1.094 -99.200 -91.000 PHE 31 1.000 6.522 -2.726 -5.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bl6A29 GLN 22 HA 0.02 -0.04 0.18 -0.75 4.36 3.75 2bl6A29 GLN 22 HB2 0.03 0.08 0.01 -0.04 2.15 2.24 2bl6A29 GLN 22 HB3 0.01 -0.17 0.14 -0.04 2.02 1.96 2bl6A29 GLN 22 HG2 0.00 0.00 0.06 -0.04 2.40 2.43 2bl6A29 GLN 22 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 2bl6A29 GLN 22 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 2bl6A29 GLN 22 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 2bl6A29 THR 23 H 0.02 0.10 0.12 -0.55 8.28 7.96 2bl6A29 THR 23 HA 0.02 0.30 0.92 -0.75 4.39 4.87 2bl6A29 THR 23 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 2bl6A29 THR 23 HG23 -0.04 0.04 -0.25 -0.04 1.22 0.93 2bl6A29 CYS 24 H -0.24 0.69 0.25 -0.55 8.50 8.65 2bl6A29 CYS 24 HA -0.00 0.08 0.36 -0.75 4.58 4.26 2bl6A29 CYS 24 HB2 -1.39 0.24 0.16 -0.04 2.97 1.94 2bl6A29 CYS 24 HB3 -0.34 -0.21 0.11 -0.04 2.97 2.49 2bl6A29 TYR 25 H 0.34 0.40 0.20 -0.55 8.29 8.68 2bl6A29 TYR 25 HA -0.01 0.13 0.52 -0.75 4.56 4.45 2bl6A29 TYR 25 HB2 0.06 0.19 0.10 -0.04 3.06 3.36 2bl6A29 TYR 25 HB3 0.04 0.06 -0.36 -0.04 2.98 2.68 2bl6A29 TYR 25 HD2 0.08 0.02 0.09 -0.04 7.15 7.30 2bl6A29 TYR 25 HE2 0.10 -0.05 0.04 -0.04 6.85 6.89 2bl6A29 ASN 26 H -0.23 -0.15 -0.17 -0.55 8.53 7.44 2bl6A29 ASN 26 HA -0.35 0.27 0.77 -0.75 4.76 4.69 2bl6A29 ASN 26 HB2 -1.49 0.06 -0.18 -0.04 2.88 1.23 2bl6A29 ASN 26 HB3 -0.57 -0.08 0.05 -0.04 2.79 2.14 2bl6A29 ASN 26 HD21 -0.12 -0.04 -0.12 -0.04 7.03 6.70 2bl6A29 ASN 26 HD22 -0.10 0.02 -0.08 -0.04 7.74 7.54 2bl6A29 CYS 27 H -0.19 -0.04 0.09 -0.55 8.50 7.81 2bl6A29 CYS 27 HA -0.08 0.15 0.38 -0.75 4.58 4.27 2bl6A29 CYS 27 HB2 -0.33 -0.09 0.08 -0.04 2.97 2.59 2bl6A29 CYS 27 HB3 -0.04 0.09 0.08 -0.04 2.97 3.07 2bl6A29 GLY 28 H -0.15 0.02 -0.45 -0.55 8.43 7.30 2bl6A29 GLY 28 HA2 -0.07 0.10 0.40 -0.51 4.01 3.93 2bl6A29 GLY 28 HA3 -0.09 0.06 0.20 -0.51 4.01 3.67 2bl6A29 LYS 29 H -0.23 -0.10 -0.17 -0.55 8.42 7.37 2bl6A29 LYS 29 HA -0.02 0.21 0.76 -0.75 4.32 4.51 2bl6A29 LYS 29 HB2 -0.16 -0.17 -0.00 -0.04 1.87 1.50 2bl6A29 LYS 29 HB3 0.11 0.18 -0.02 -0.04 1.79 2.02 2bl6A29 LYS 29 HG2 -0.03 0.11 -0.22 -0.04 1.46 1.28 2bl6A29 LYS 29 HG3 0.09 -0.03 -0.04 -0.04 1.46 1.44 2bl6A29 LYS 29 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2bl6A29 LYS 29 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 2bl6A29 LYS 29 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.88 2bl6A29 LYS 29 HE3 -0.02 0.19 -0.13 -0.04 2.99 2.99 2bl6A29 PRO 30 HA 0.05 0.17 0.70 -0.51 4.44 4.85 2bl6A29 PRO 30 HB2 0.04 -0.03 0.17 -0.04 2.28 2.42 2bl6A29 PRO 30 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2bl6A29 PRO 30 HG2 0.04 0.04 -0.03 -0.04 2.03 2.04 2bl6A29 PRO 30 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2bl6A29 PRO 30 HD2 0.03 0.10 0.20 -0.04 3.68 3.98 2bl6A29 PRO 30 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 2bl6A29 GLY 31 H 0.06 0.17 0.19 -0.55 8.43 8.30 2bl6A29 GLY 31 HA2 0.04 0.01 0.37 -0.51 4.01 3.93 2bl6A29 GLY 31 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 2bl6A29 HIS 32 H 0.15 0.54 -0.16 -0.55 8.41 8.39 2bl6A29 HIS 32 HA 0.01 0.08 0.73 -0.75 4.63 4.70 2bl6A29 HIS 32 HB2 0.02 0.08 -0.22 -0.04 3.26 3.10 2bl6A29 HIS 32 HB3 0.03 -0.10 -0.36 -0.04 3.20 2.72 2bl6A29 HIS 32 HD2 0.07 -0.06 -0.10 -0.04 6.97 6.83 2bl6A29 HIS 32 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 2bl6A29 LEU 33 H 0.02 0.19 0.15 -0.55 8.37 8.18 2bl6A29 LEU 33 HA 0.03 0.17 0.58 -0.75 4.35 4.37 2bl6A29 LEU 33 HB2 -0.02 -0.04 -0.10 -0.04 1.64 1.44 2bl6A29 LEU 33 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.58 2bl6A29 LEU 33 HG 0.00 0.09 -0.61 -0.04 1.64 1.09 2bl6A29 LEU 33 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 2bl6A29 LEU 33 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 2bl6A29 SER 34 H -0.00 0.21 0.10 -0.55 8.46 8.22 2bl6A29 SER 34 HA -0.02 0.19 0.33 -0.75 4.49 4.23 2bl6A29 SER 34 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 2bl6A29 SER 34 HB3 -0.03 0.09 0.07 -0.04 3.93 4.02 2bl6A29 SER 35 H -0.02 -0.06 -0.51 -0.55 8.46 7.33 2bl6A29 SER 35 HA -0.02 0.19 0.62 -0.75 4.49 4.52 2bl6A29 SER 35 HB2 -0.02 0.04 0.03 -0.04 3.95 3.96 2bl6A29 SER 35 HB3 -0.02 -0.00 -0.04 -0.04 3.93 3.83 2bl6A29 GLN 36 H -0.03 0.25 -0.13 -0.55 8.47 8.01 2bl6A29 GLN 36 HA -0.09 0.16 0.69 -0.75 4.36 4.36 2bl6A29 GLN 36 HB2 -0.19 -0.01 0.12 -0.04 2.15 2.04 2bl6A29 GLN 36 HB3 -0.22 -0.17 0.20 -0.04 2.02 1.79 2bl6A29 GLN 36 HG2 -1.20 0.09 0.04 -0.04 2.40 1.29 2bl6A29 GLN 36 HG3 -0.54 -0.04 -0.02 -0.04 2.39 1.75 2bl6A29 GLN 36 HE21 -0.22 0.58 0.19 -0.04 6.97 7.48 2bl6A29 GLN 36 HE22 -0.11 -0.09 0.04 -0.04 7.69 7.49 2bl6A29 CYS 37 H 0.05 0.39 0.08 -0.55 8.50 8.46 2bl6A29 CYS 37 HA 0.10 0.17 0.57 -0.75 4.58 4.67 2bl6A29 CYS 37 HB2 0.35 -0.03 -0.07 -0.04 2.97 3.18 2bl6A29 CYS 37 HB3 0.33 -0.09 0.10 -0.04 2.97 3.27 2bl6A29 ARG 38 H 0.09 0.11 0.11 -0.55 8.46 8.21 2bl6A29 ARG 38 HA -0.08 0.10 0.39 -0.75 4.34 3.99 2bl6A29 ARG 38 HB2 -0.20 -0.07 0.17 -0.04 1.90 1.76 2bl6A29 ARG 38 HB3 -0.25 0.16 0.12 -0.04 1.80 1.80 2bl6A29 ARG 38 HG2 -0.04 0.02 0.09 -0.04 1.67 1.70 2bl6A29 ARG 38 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 2bl6A29 ARG 38 HD2 0.07 0.04 0.06 -0.04 3.22 3.35 2bl6A29 ARG 38 HD3 0.05 -0.01 0.04 -0.04 3.22 3.26 2bl6A29 ALA 39 H -0.23 0.05 -0.27 -0.55 8.40 7.41 2bl6A29 ALA 39 HA -0.09 0.14 0.12 -0.75 4.34 3.75 2bl6A29 ALA 39 HB3 -0.24 0.03 -0.38 -0.04 1.41 0.78 2bl6A29 PRO 40 HA 0.09 0.08 0.60 -0.51 4.44 4.70 2bl6A29 PRO 40 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 2bl6A29 PRO 40 HB3 0.05 0.07 -0.14 -0.04 2.02 1.95 2bl6A29 PRO 40 HG2 -0.03 -0.04 -0.05 -0.04 2.03 1.87 2bl6A29 PRO 40 HG3 -0.00 0.08 -0.02 -0.04 2.03 2.05 2bl6A29 PRO 40 HD2 -0.03 0.10 0.08 -0.04 3.68 3.79 2bl6A29 PRO 40 HD3 0.00 0.09 -0.16 -0.04 3.65 3.53 2bl6A29 LYS 41 H 0.03 0.74 0.05 -0.55 8.42 8.69 2bl6A29 LYS 41 HA 0.10 0.12 0.21 -0.75 4.32 4.00 2bl6A29 LYS 41 HB2 0.01 0.19 -0.16 -0.04 1.87 1.87 2bl6A29 LYS 41 HB3 -0.01 -0.08 -0.02 -0.04 1.79 1.64 2bl6A29 LYS 41 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2bl6A29 LYS 41 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2bl6A29 LYS 41 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 2bl6A29 LYS 41 HD3 0.06 0.03 0.12 -0.04 1.68 1.84 2bl6A29 LYS 41 HE2 -0.01 0.23 0.07 -0.04 2.99 3.23 2bl6A29 LYS 41 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.83 2bl6A29 VAL 42 H -0.07 -0.00 -0.57 -0.55 8.24 7.05 2bl6A29 VAL 42 HA -0.31 0.05 0.39 -0.75 4.13 3.49 2bl6A29 VAL 42 HB -0.15 -0.00 -0.07 -0.04 2.12 1.85 2bl6A29 VAL 42 HG13 -0.87 -0.02 -0.10 -0.04 0.97 -0.05 2bl6A29 VAL 42 HG23 -0.22 -0.00 -0.03 -0.04 0.95 0.66 2bl6A29 CYS 43 H 0.01 0.57 -0.27 -0.55 8.50 8.26 2bl6A29 CYS 43 HA 0.17 0.16 0.62 -0.75 4.58 4.78 2bl6A29 CYS 43 HB2 0.19 0.07 -0.30 -0.04 2.97 2.89 2bl6A29 CYS 43 HB3 -0.01 0.12 -0.04 -0.04 2.97 3.00 2bl6A29 PHE 44 H -0.05 -0.23 0.16 -0.55 8.34 7.67 2bl6A29 PHE 44 HA -0.45 0.16 0.44 -0.75 4.62 4.02 2bl6A29 PHE 44 HB2 0.06 0.03 0.09 -0.04 3.15 3.28 2bl6A29 PHE 44 HB3 0.11 0.13 -0.08 -0.04 3.06 3.17 2bl6A29 PHE 44 HD2 0.04 0.01 -0.07 -0.04 7.28 7.21 2bl6A29 PHE 44 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 2bl6A29 PHE 44 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 2bl6A29 LYS 45 H -0.69 -0.30 0.14 -0.55 8.42 7.01 2bl6A29 LYS 45 HA -0.38 0.30 0.61 -0.75 4.32 4.10 2bl6A29 LYS 45 HB2 -0.65 0.12 -0.26 -0.04 1.87 1.04 2bl6A29 LYS 45 HB3 -1.09 -0.13 0.04 -0.04 1.79 0.57 2bl6A29 LYS 45 HG2 -0.26 0.00 -0.19 -0.04 1.46 0.97 2bl6A29 LYS 45 HG3 -0.20 0.07 0.05 -0.04 1.46 1.33 2bl6A29 LYS 45 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.61 2bl6A29 LYS 45 HD3 -0.13 -0.04 -0.03 -0.04 1.68 1.44 2bl6A29 LYS 45 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2bl6A29 LYS 45 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 2bl6A29 CYS 46 H -0.54 0.03 0.17 -0.55 8.50 7.62 2bl6A29 CYS 46 HA -0.25 0.20 0.39 -0.75 4.58 4.18 2bl6A29 CYS 46 HB2 -0.44 -0.01 0.06 -0.04 2.97 2.54 2bl6A29 CYS 46 HB3 -0.22 0.09 0.10 -0.04 2.97 2.91 2bl6A29 LYS 47 H -0.17 -0.09 -0.05 -0.55 8.42 7.55 2bl6A29 LYS 47 HA 0.12 -0.01 0.19 -0.75 4.32 3.86 2bl6A29 LYS 47 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 2bl6A29 LYS 47 HB3 -0.09 -0.08 -0.11 -0.04 1.79 1.47 2bl6A29 LYS 47 HG2 -0.14 0.17 -0.59 -0.04 1.46 0.86 2bl6A29 LYS 47 HG3 -0.08 -0.00 -0.13 -0.04 1.46 1.22 2bl6A29 LYS 47 HD2 -0.06 -0.16 0.00 -0.04 1.69 1.43 2bl6A29 LYS 47 HD3 -0.11 0.06 0.04 -0.04 1.68 1.63 2bl6A29 LYS 47 HE2 -0.07 -0.09 0.00 -0.04 2.99 2.79 2bl6A29 LYS 47 HE3 -0.07 -0.01 0.07 -0.04 2.99 2.94 2bl6A29 GLN 48 H -0.53 -0.05 -0.41 -0.55 8.47 6.93 2bl6A29 GLN 48 HA -0.01 0.20 0.54 -0.75 4.36 4.34 2bl6A29 GLN 48 HB2 -0.09 -0.18 0.05 -0.04 2.15 1.89 2bl6A29 GLN 48 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2bl6A29 GLN 48 HG2 -0.29 0.06 0.01 -0.04 2.40 2.14 2bl6A29 GLN 48 HG3 -0.11 -0.02 0.03 -0.04 2.39 2.25 2bl6A29 GLN 48 HE21 -0.14 0.54 0.12 -0.04 6.97 7.45 2bl6A29 GLN 48 HE22 -0.07 -0.04 0.02 -0.04 7.69 7.56 2bl6A29 PRO 49 HA 0.17 0.11 0.19 -0.51 4.44 4.41 2bl6A29 PRO 49 HB2 0.06 0.00 0.02 -0.04 2.28 2.32 2bl6A29 PRO 49 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 2bl6A29 PRO 49 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2bl6A29 PRO 49 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 2bl6A29 PRO 49 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 2bl6A29 PRO 49 HD3 0.03 0.20 0.27 -0.04 3.65 4.11 2bl6A29 GLY 50 H 0.11 -0.01 -0.30 -0.55 8.43 7.69 2bl6A29 GLY 50 HA2 -0.12 0.08 0.27 -0.51 4.01 3.72 2bl6A29 GLY 50 HA3 -0.40 0.15 0.61 -0.51 4.01 3.85 2bl6A29 HIS 51 H 0.23 0.21 -0.04 -0.55 8.41 8.26 2bl6A29 HIS 51 HA -0.07 0.17 0.42 -0.75 4.63 4.39 2bl6A29 HIS 51 HB2 0.01 0.07 0.03 -0.04 3.26 3.33 2bl6A29 HIS 51 HB3 0.01 -0.00 0.04 -0.04 3.20 3.20 2bl6A29 HIS 51 HD2 0.05 0.06 -0.12 -0.04 6.97 6.92 2bl6A29 HIS 51 HE1 0.13 0.05 -0.07 -0.04 7.75 7.81 2bl6A29 PHE 52 H -0.48 0.20 -0.22 -0.55 8.34 7.29 2bl6A29 PHE 52 HA -0.57 -0.15 0.30 -0.75 4.62 3.44 2bl6A29 PHE 52 HB2 -0.14 0.18 0.03 -0.04 3.15 3.18 2bl6A29 PHE 52 HB3 -0.34 0.02 0.05 -0.04 3.06 2.76 2bl6A29 PHE 52 HD2 -0.03 0.05 -0.10 -0.04 7.28 7.15 2bl6A29 PHE 52 HE2 0.01 0.11 -0.11 -0.04 7.38 7.34 2bl6A29 PHE 52 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 2bl6A29 SER 53 H -0.97 0.18 -0.21 -0.55 8.46 6.91 2bl6A29 SER 53 HA -0.05 0.15 0.10 -0.75 4.49 3.94 2bl6A29 SER 53 HB2 -0.32 0.08 -0.05 -0.04 3.95 3.62 2bl6A29 SER 53 HB3 -0.13 0.03 0.08 -0.04 3.93 3.87 2bl6A29 LYS 54 H -0.17 0.23 -0.85 -0.55 8.42 7.08 2bl6A29 LYS 54 HA -0.04 0.11 0.62 -0.75 4.32 4.26 2bl6A29 LYS 54 HB2 -0.03 -0.01 0.16 -0.04 1.87 1.94 2bl6A29 LYS 54 HB3 -0.07 0.03 -0.14 -0.04 1.79 1.57 2bl6A29 LYS 54 HG2 -0.12 0.01 -0.06 -0.04 1.46 1.24 2bl6A29 LYS 54 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.34 2bl6A29 LYS 54 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 2bl6A29 LYS 54 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2bl6A29 LYS 54 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.84 2bl6A29 LYS 54 HE3 -0.08 0.01 -0.09 -0.04 2.99 2.79 2bl6A29 GLN 55 H -0.05 0.25 0.08 -0.55 8.47 8.21 2bl6A29 GLN 55 HA 0.04 0.15 0.58 -0.75 4.36 4.37 2bl6A29 GLN 55 HB2 0.08 0.11 -0.11 -0.04 2.15 2.18 2bl6A29 GLN 55 HB3 0.10 -0.14 0.04 -0.04 2.02 1.99 2bl6A29 GLN 55 HG2 0.14 -0.00 -0.12 -0.04 2.40 2.37 2bl6A29 GLN 55 HG3 0.09 0.06 0.09 -0.04 2.39 2.59 2bl6A29 GLN 55 HE21 0.28 -0.02 -0.05 -0.04 6.97 7.14 2bl6A29 GLN 55 HE22 0.16 -0.05 -0.01 -0.04 7.69 7.76 2bl6A29 CYS 56 H -0.02 0.13 0.27 -0.55 8.50 8.34 2bl6A29 CYS 56 HA 0.13 0.18 0.56 -0.75 4.58 4.69 2bl6A29 CYS 56 HB2 0.09 0.00 0.15 -0.04 2.97 3.17 2bl6A29 CYS 56 HB3 0.24 0.06 0.17 -0.04 2.97 3.40 2bl6A29 ARG 57 H 0.05 0.29 0.07 -0.55 8.46 8.31 2bl6A29 ARG 57 HA 0.06 0.16 0.51 -0.75 4.34 4.32 2bl6A29 ARG 57 HB2 0.15 0.02 -0.34 -0.04 1.90 1.69 2bl6A29 ARG 57 HB3 0.21 -0.11 -0.28 -0.04 1.80 1.58 2bl6A29 ARG 57 HG2 0.10 -0.04 -0.02 -0.04 1.67 1.68 2bl6A29 ARG 57 HG3 0.09 -0.02 0.08 -0.04 1.67 1.77 2bl6A29 ARG 57 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 2bl6A29 ARG 57 HD3 0.05 0.01 0.09 -0.04 3.22 3.32 2bl6A29 SER 58 H 0.02 0.03 -0.20 -0.55 8.46 7.77 2bl6A29 SER 58 HA -0.00 0.25 0.04 -0.75 4.49 4.02 2bl6A29 SER 58 HB2 0.01 0.02 -0.06 -0.04 3.95 3.88 2bl6A29 SER 58 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91