============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 15 0.840 -0.921 -11.989 1.900 -99.200 -91.000 TYR 24 0.840 -12.823 -5.331 3.133 -99.200 -91.000 HIS 36 0.900 6.442 -8.416 4.563 -99.200 -91.000 PHE 38 1.000 2.798 -3.597 5.306 -99.200 -91.000 HIS 46 0.900 6.036 2.078 9.376 -99.200 -91.000 PHE 47 1.000 8.208 3.113 3.190 -99.200 -91.000 TYR 48 0.840 4.924 11.471 4.239 -99.200 -91.000 TYR 49 0.840 4.483 10.075 11.392 -99.200 -91.000 HIS 61 0.900 16.846 2.877 -0.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djbA12 GLY 1 HA2 0.02 -0.06 0.15 -0.51 4.01 3.61 2djbA12 GLY 1 HA3 0.02 -0.10 0.13 -0.51 4.01 3.55 2djbA12 SER 2 H 0.01 0.14 0.09 -0.55 8.46 8.15 2djbA12 SER 2 HA 0.01 0.08 0.33 -0.75 4.49 4.15 2djbA12 SER 2 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2djbA12 SER 2 HB3 0.01 0.04 0.16 -0.04 3.93 4.09 2djbA12 SER 3 H 0.01 0.02 -0.43 -0.55 8.46 7.51 2djbA12 SER 3 HA -0.00 0.01 0.23 -0.75 4.49 3.98 2djbA12 SER 3 HB2 0.00 0.23 0.24 -0.04 3.95 4.38 2djbA12 SER 3 HB3 0.00 -0.08 0.17 -0.04 3.93 3.98 2djbA12 GLY 4 H -0.01 0.04 -0.13 -0.55 8.43 7.78 2djbA12 GLY 4 HA2 -0.02 0.15 0.57 -0.51 4.01 4.21 2djbA12 GLY 4 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.75 2djbA12 SER 5 H -0.04 0.33 0.11 -0.55 8.46 8.31 2djbA12 SER 5 HA -0.08 0.14 0.87 -0.75 4.49 4.68 2djbA12 SER 5 HB2 -0.08 0.01 0.17 -0.04 3.95 4.01 2djbA12 SER 5 HB3 -0.15 0.03 0.03 -0.04 3.93 3.80 2djbA12 SER 6 H -0.04 0.20 0.06 -0.55 8.46 8.13 2djbA12 SER 6 HA -0.03 0.06 0.44 -0.75 4.49 4.20 2djbA12 SER 6 HB2 -0.02 0.04 0.08 -0.04 3.95 4.00 2djbA12 SER 6 HB3 -0.03 0.05 0.04 -0.04 3.93 3.95 2djbA12 GLY 7 H -0.02 0.12 0.11 -0.55 8.43 8.10 2djbA12 GLY 7 HA2 -0.03 0.17 0.53 -0.51 4.01 4.17 2djbA12 GLY 7 HA3 -0.02 0.01 0.41 -0.51 4.01 3.89 2djbA12 ASN 8 H -0.03 0.49 -0.66 -0.55 8.53 7.79 2djbA12 ASN 8 HA -0.01 0.12 0.54 -0.75 4.76 4.66 2djbA12 ASN 8 HB2 -0.01 -0.04 -0.16 -0.04 2.88 2.64 2djbA12 ASN 8 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.74 2djbA12 ASN 8 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 2djbA12 ASN 8 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 2djbA12 LEU 9 H -0.00 0.23 0.00 -0.55 8.37 8.06 2djbA12 LEU 9 HA -0.00 0.06 0.61 -0.75 4.35 4.27 2djbA12 LEU 9 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.53 2djbA12 LEU 9 HB3 0.01 0.02 -0.17 -0.04 1.64 1.46 2djbA12 LEU 9 HG -0.02 0.08 -0.60 -0.04 1.64 1.06 2djbA12 LEU 9 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 2djbA12 LEU 9 HD23 -0.01 -0.02 0.08 -0.04 0.89 0.89 2djbA12 SER 10 H 0.00 0.13 0.04 -0.55 8.46 8.09 2djbA12 SER 10 HA 0.00 0.14 0.55 -0.75 4.49 4.43 2djbA12 SER 10 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 2djbA12 SER 10 HB3 0.00 0.05 0.01 -0.04 3.93 3.94 2djbA12 GLU 11 H 0.01 0.07 0.05 -0.55 8.60 8.17 2djbA12 GLU 11 HA 0.01 0.15 0.71 -0.75 4.29 4.41 2djbA12 GLU 11 HB2 0.01 0.05 -0.05 -0.04 2.09 2.06 2djbA12 GLU 11 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 2djbA12 GLU 11 HG2 0.01 -0.10 0.18 -0.04 2.34 2.39 2djbA12 GLU 11 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 2djbA12 LEU 12 H 0.01 0.23 0.08 -0.55 8.37 8.15 2djbA12 LEU 12 HA 0.02 0.07 0.48 -0.75 4.35 4.17 2djbA12 LEU 12 HB2 0.01 0.07 0.05 -0.04 1.64 1.74 2djbA12 LEU 12 HB3 0.01 -0.01 0.19 -0.04 1.64 1.80 2djbA12 LEU 12 HG 0.02 0.00 -0.02 -0.04 1.64 1.59 2djbA12 LEU 12 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 2djbA12 LEU 12 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2djbA12 THR 13 H 0.04 0.32 0.17 -0.55 8.28 8.26 2djbA12 THR 13 HA 0.04 0.26 0.91 -0.75 4.39 4.84 2djbA12 THR 13 HB 0.07 -0.09 -0.02 -0.04 4.32 4.24 2djbA12 THR 13 HG23 0.01 0.05 -0.25 -0.04 1.22 0.99 2djbA12 PRO 14 HA 0.05 0.08 0.40 -0.51 4.44 4.46 2djbA12 PRO 14 HB2 0.04 0.03 0.09 -0.04 2.28 2.41 2djbA12 PRO 14 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2djbA12 PRO 14 HG2 0.06 0.05 -0.03 -0.04 2.03 2.08 2djbA12 PRO 14 HG3 0.03 0.07 0.04 -0.04 2.03 2.14 2djbA12 PRO 14 HD2 0.04 0.12 0.20 -0.04 3.68 4.00 2djbA12 PRO 14 HD3 0.03 0.20 0.09 -0.04 3.65 3.93 2djbA12 TYR 15 H 0.16 0.04 -0.97 -0.55 8.29 6.97 2djbA12 TYR 15 HA -0.02 0.13 0.44 -0.75 4.56 4.36 2djbA12 TYR 15 HB2 -0.01 -0.04 0.02 -0.04 3.06 2.99 2djbA12 TYR 15 HB3 -0.01 0.03 0.09 -0.04 2.98 3.05 2djbA12 TYR 15 HD2 -0.02 -0.01 -0.00 -0.04 7.15 7.08 2djbA12 TYR 15 HE2 -0.02 0.01 0.00 -0.04 6.85 6.80 2djbA12 ILE 16 H 0.02 0.23 -0.87 -0.55 8.25 7.07 2djbA12 ILE 16 HA -0.03 0.18 0.91 -0.75 4.18 4.49 2djbA12 ILE 16 HB 0.11 -0.04 0.02 -0.04 1.89 1.95 2djbA12 ILE 16 HG12 0.08 0.18 -0.17 -0.04 1.49 1.53 2djbA12 ILE 16 HG13 0.08 -0.01 -0.03 -0.04 1.21 1.21 2djbA12 ILE 16 HG23 0.14 -0.03 -0.08 -0.04 0.93 0.92 2djbA12 ILE 16 HD13 0.05 0.05 -0.15 -0.04 0.88 0.79 2djbA12 LEU 17 H -0.02 0.07 0.06 -0.55 8.37 7.93 2djbA12 LEU 17 HA -0.09 -0.03 0.09 -0.75 4.35 3.57 2djbA12 LEU 17 HB2 -0.07 0.09 0.01 -0.04 1.64 1.62 2djbA12 LEU 17 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.51 2djbA12 LEU 17 HG -0.06 -0.05 0.09 -0.04 1.64 1.59 2djbA12 LEU 17 HD13 -0.07 0.02 0.02 -0.04 0.93 0.87 2djbA12 LEU 17 HD23 -0.29 0.01 -0.06 -0.04 0.89 0.51 2djbA12 CYS 18 H -0.08 0.05 -0.01 -0.55 8.50 7.92 2djbA12 CYS 18 HA -0.10 0.31 0.90 -0.75 4.58 4.94 2djbA12 CYS 18 HB2 -0.01 0.39 0.07 -0.04 2.97 3.38 2djbA12 CYS 18 HB3 -0.02 -0.32 0.15 -0.04 2.97 2.74 2djbA12 SER 19 H 0.03 0.05 0.23 -0.55 8.46 8.23 2djbA12 SER 19 HA -0.02 0.30 0.88 -0.75 4.49 4.89 2djbA12 SER 19 HB2 0.22 -0.05 0.08 -0.04 3.95 4.16 2djbA12 SER 19 HB3 0.04 0.10 0.05 -0.04 3.93 4.08 2djbA12 ILE 20 H 0.07 -0.18 0.18 -0.55 8.25 7.78 2djbA12 ILE 20 HA -0.02 0.30 0.74 -0.75 4.18 4.45 2djbA12 ILE 20 HB 0.02 -0.20 0.19 -0.04 1.89 1.86 2djbA12 ILE 20 HG12 -0.18 0.14 0.01 -0.04 1.49 1.42 2djbA12 ILE 20 HG13 -0.03 -0.09 -0.02 -0.04 1.21 1.04 2djbA12 ILE 20 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.81 2djbA12 ILE 20 HD13 -0.30 -0.01 -0.02 -0.04 0.88 0.51 2djbA12 CYS 21 H 0.02 -0.11 0.11 -0.55 8.50 7.97 2djbA12 CYS 21 HA -0.00 0.31 0.73 -0.75 4.58 4.86 2djbA12 CYS 21 HB2 0.01 0.11 0.06 -0.04 2.97 3.11 2djbA12 CYS 21 HB3 0.02 -0.03 0.03 -0.04 2.97 2.95 2djbA12 LYS 22 H -0.01 -0.21 -0.38 -0.55 8.42 7.27 2djbA12 LYS 22 HA -0.05 0.26 0.23 -0.75 4.32 4.00 2djbA12 LYS 22 HB2 -0.03 0.21 -0.21 -0.04 1.87 1.79 2djbA12 LYS 22 HB3 -0.05 -0.02 0.18 -0.04 1.79 1.85 2djbA12 LYS 22 HG2 -0.02 -0.09 -0.45 -0.04 1.46 0.85 2djbA12 LYS 22 HG3 -0.03 0.03 -0.18 -0.04 1.46 1.25 2djbA12 LYS 22 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 2djbA12 LYS 22 HD3 -0.04 0.11 0.08 -0.04 1.68 1.79 2djbA12 LYS 22 HE2 -0.03 -0.03 0.07 -0.04 2.99 2.96 2djbA12 LYS 22 HE3 -0.02 0.10 0.05 -0.04 2.99 3.07 2djbA12 GLY 23 H -0.03 -0.05 -0.15 -0.55 8.43 7.65 2djbA12 GLY 23 HA2 -0.14 0.20 0.82 -0.51 4.01 4.38 2djbA12 GLY 23 HA3 -0.04 0.10 0.18 -0.51 4.01 3.74 2djbA12 TYR 24 H -0.18 0.15 0.10 -0.55 8.29 7.80 2djbA12 TYR 24 HA -0.02 -0.00 0.25 -0.75 4.56 4.04 2djbA12 TYR 24 HB2 -0.00 -0.02 0.08 -0.04 3.06 3.08 2djbA12 TYR 24 HB3 -0.00 0.15 -0.01 -0.04 2.98 3.07 2djbA12 TYR 24 HD2 -0.01 -0.01 -0.00 -0.04 7.15 7.09 2djbA12 TYR 24 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2djbA12 LEU 25 H 0.14 0.15 0.11 -0.55 8.37 8.22 2djbA12 LEU 25 HA 0.05 0.00 0.61 -0.75 4.35 4.26 2djbA12 LEU 25 HB2 0.03 0.11 -0.00 -0.04 1.64 1.74 2djbA12 LEU 25 HB3 0.02 -0.35 0.11 -0.04 1.64 1.38 2djbA12 LEU 25 HG 0.01 0.21 0.05 -0.04 1.64 1.87 2djbA12 LEU 25 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 2djbA12 LEU 25 HD23 -0.03 -0.08 -0.05 -0.04 0.89 0.69 2djbA12 ILE 26 H 0.04 -0.23 0.22 -0.55 8.25 7.73 2djbA12 ILE 26 HA 0.02 0.31 0.91 -0.75 4.18 4.67 2djbA12 ILE 26 HB 0.03 -0.26 0.21 -0.04 1.89 1.84 2djbA12 ILE 26 HG12 0.03 0.09 -0.03 -0.04 1.49 1.54 2djbA12 ILE 26 HG13 0.04 0.20 -0.25 -0.04 1.21 1.16 2djbA12 ILE 26 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 2djbA12 ILE 26 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.79 2djbA12 ASP 27 H 0.03 -0.18 0.30 -0.55 8.40 8.00 2djbA12 ASP 27 HA 0.02 0.26 0.77 -0.75 4.63 4.93 2djbA12 ASP 27 HB2 0.03 0.02 0.18 -0.04 2.71 2.90 2djbA12 ASP 27 HB3 0.04 -0.16 0.16 -0.04 2.70 2.70 2djbA12 ALA 28 H 0.03 -0.28 0.11 -0.55 8.40 7.71 2djbA12 ALA 28 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 2djbA12 ALA 28 HB3 0.01 0.07 -0.11 -0.04 1.41 1.34 2djbA12 THR 29 H 0.05 -0.06 -0.01 -0.55 8.28 7.71 2djbA12 THR 29 HA 0.05 0.15 0.55 -0.75 4.39 4.40 2djbA12 THR 29 HB 0.10 0.15 0.16 -0.04 4.32 4.69 2djbA12 THR 29 HG23 0.11 0.01 -0.14 -0.04 1.22 1.17 2djbA12 THR 30 H 0.05 0.25 0.23 -0.55 8.28 8.26 2djbA12 THR 30 HA 0.08 0.31 0.95 -0.75 4.39 4.98 2djbA12 THR 30 HB 0.04 0.03 -0.01 -0.04 4.32 4.33 2djbA12 THR 30 HG23 0.04 0.04 -0.33 -0.04 1.22 0.93 2djbA12 ILE 31 H 0.12 0.25 0.19 -0.55 8.25 8.26 2djbA12 ILE 31 HA 0.10 0.22 0.66 -0.75 4.18 4.41 2djbA12 ILE 31 HB 0.09 -0.30 0.10 -0.04 1.89 1.74 2djbA12 ILE 31 HG12 0.23 0.13 -0.02 -0.04 1.49 1.79 2djbA12 ILE 31 HG13 0.24 0.23 0.21 -0.04 1.21 1.85 2djbA12 ILE 31 HG23 0.13 -0.03 0.13 -0.04 0.93 1.11 2djbA12 ILE 31 HD13 0.26 -0.01 0.04 -0.04 0.88 1.14 2djbA12 THR 32 H 0.05 0.17 0.18 -0.55 8.28 8.14 2djbA12 THR 32 HA 0.02 0.25 0.71 -0.75 4.39 4.61 2djbA12 THR 32 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2djbA12 THR 32 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2djbA12 GLU 33 H 0.04 -0.11 -0.06 -0.55 8.60 7.93 2djbA12 GLU 33 HA 0.01 0.26 0.70 -0.75 4.29 4.51 2djbA12 GLU 33 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 2djbA12 GLU 33 HB3 0.06 -0.22 0.17 -0.04 1.99 1.96 2djbA12 GLU 33 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.19 2djbA12 GLU 33 HG3 0.02 0.07 -0.01 -0.04 2.34 2.39 2djbA12 CYS 34 H 0.01 -0.00 0.06 -0.55 8.50 8.02 2djbA12 CYS 34 HA -0.10 0.24 0.55 -0.75 4.58 4.51 2djbA12 CYS 34 HB2 -0.59 0.07 -0.02 -0.04 2.97 2.39 2djbA12 CYS 34 HB3 0.01 0.05 0.03 -0.04 2.97 3.02 2djbA12 LEU 35 H -0.05 -0.17 -0.44 -0.55 8.37 7.16 2djbA12 LEU 35 HA -0.01 0.39 0.24 -0.75 4.35 4.21 2djbA12 LEU 35 HB2 -0.09 0.21 -0.39 -0.04 1.64 1.33 2djbA12 LEU 35 HB3 -0.02 -0.04 0.20 -0.04 1.64 1.73 2djbA12 LEU 35 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 2djbA12 LEU 35 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2djbA12 LEU 35 HD23 -0.02 -0.07 -0.46 -0.04 0.89 0.30 2djbA12 HIS 36 H 0.05 -0.08 0.00 -0.55 8.41 7.84 2djbA12 HIS 36 HA -0.06 0.27 0.90 -0.75 4.63 4.99 2djbA12 HIS 36 HB2 0.25 -0.14 0.03 -0.04 3.26 3.36 2djbA12 HIS 36 HB3 -0.14 0.09 -0.08 -0.04 3.20 3.03 2djbA12 HIS 36 HD2 0.03 0.09 -0.05 -0.04 6.97 7.00 2djbA12 HIS 36 HE1 0.07 -0.00 -0.07 -0.04 7.75 7.71 2djbA12 THR 37 H -0.26 0.21 0.12 -0.55 8.28 7.79 2djbA12 THR 37 HA -0.11 0.13 0.53 -0.75 4.39 4.19 2djbA12 THR 37 HB -0.44 0.04 0.05 -0.04 4.32 3.93 2djbA12 THR 37 HG23 -0.13 0.01 -0.18 -0.04 1.22 0.88 2djbA12 PHE 38 H 0.02 0.55 0.14 -0.55 8.34 8.49 2djbA12 PHE 38 HA -0.06 -0.02 0.74 -0.75 4.62 4.53 2djbA12 PHE 38 HB2 -0.03 0.13 0.07 -0.04 3.15 3.28 2djbA12 PHE 38 HB3 -0.07 -0.09 0.06 -0.04 3.06 2.92 2djbA12 PHE 38 HD2 -0.05 -0.08 -0.04 -0.04 7.28 7.07 2djbA12 PHE 38 HE2 -0.08 -0.08 -0.06 -0.04 7.38 7.12 2djbA12 PHE 38 HZ -0.23 0.01 -0.13 -0.04 7.32 6.93 2djbA12 CYS 39 H 0.10 0.13 0.19 -0.55 8.50 8.38 2djbA12 CYS 39 HA 0.05 -0.14 0.52 -0.75 4.58 4.26 2djbA12 CYS 39 HB2 0.06 -0.10 0.12 -0.04 2.97 3.01 2djbA12 CYS 39 HB3 0.05 0.01 0.21 -0.04 2.97 3.19 2djbA12 LYS 40 H 0.05 -0.09 0.34 -0.55 8.42 8.17 2djbA12 LYS 40 HA 0.07 0.21 0.48 -0.75 4.32 4.32 2djbA12 LYS 40 HB2 0.05 -0.16 0.30 -0.04 1.87 2.02 2djbA12 LYS 40 HB3 0.05 0.03 0.19 -0.04 1.79 2.02 2djbA12 LYS 40 HG2 0.05 0.03 0.09 -0.04 1.46 1.59 2djbA12 LYS 40 HG3 0.04 0.08 0.07 -0.04 1.46 1.61 2djbA12 LYS 40 HD2 0.05 -0.02 -0.11 -0.04 1.69 1.57 2djbA12 LYS 40 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 2djbA12 LYS 40 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 2djbA12 LYS 40 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2djbA12 SER 41 H 0.05 0.09 0.05 -0.55 8.46 8.10 2djbA12 SER 41 HA 0.07 0.15 0.35 -0.75 4.49 4.31 2djbA12 SER 41 HB2 0.05 -0.09 0.09 -0.04 3.95 3.96 2djbA12 SER 41 HB3 0.07 0.09 -0.01 -0.04 3.93 4.03 2djbA12 CYS 42 H 0.06 -0.07 -0.48 -0.55 8.50 7.46 2djbA12 CYS 42 HA 0.05 0.11 0.40 -0.75 4.58 4.38 2djbA12 CYS 42 HB2 0.07 0.01 0.13 -0.04 2.97 3.14 2djbA12 CYS 42 HB3 0.01 0.04 0.03 -0.04 2.97 3.02 2djbA12 ILE 43 H 0.05 0.72 0.01 -0.55 8.25 8.48 2djbA12 ILE 43 HA -0.25 -0.01 0.38 -0.75 4.18 3.54 2djbA12 ILE 43 HB 0.09 0.00 0.09 -0.04 1.89 2.03 2djbA12 ILE 43 HG12 0.26 0.01 -0.05 -0.04 1.49 1.67 2djbA12 ILE 43 HG13 0.27 0.02 -0.06 -0.04 1.21 1.40 2djbA12 ILE 43 HG23 0.12 0.04 0.04 -0.04 0.93 1.09 2djbA12 ILE 43 HD13 -0.31 -0.01 0.03 -0.04 0.88 0.55 2djbA12 VAL 44 H 0.06 0.46 -0.51 -0.55 8.24 7.69 2djbA12 VAL 44 HA 0.04 0.08 0.56 -0.75 4.13 4.05 2djbA12 VAL 44 HB 0.06 0.02 0.09 -0.04 2.12 2.25 2djbA12 VAL 44 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.78 2djbA12 VAL 44 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.86 2djbA12 ARG 45 H 0.08 0.52 0.04 -0.55 8.46 8.55 2djbA12 ARG 45 HA 0.30 0.06 0.59 -0.75 4.34 4.54 2djbA12 ARG 45 HB2 0.14 0.14 0.18 -0.04 1.90 2.31 2djbA12 ARG 45 HB3 0.14 -0.03 0.13 -0.04 1.80 2.00 2djbA12 ARG 45 HG2 0.32 -0.01 0.00 -0.04 1.67 1.94 2djbA12 ARG 45 HG3 0.23 -0.00 0.08 -0.04 1.67 1.94 2djbA12 ARG 45 HD2 0.11 -0.03 -0.02 -0.04 3.22 3.25 2djbA12 ARG 45 HD3 0.11 -0.04 -0.03 -0.04 3.22 3.22 2djbA12 HIS 46 H 0.07 0.69 0.04 -0.55 8.41 8.67 2djbA12 HIS 46 HA 0.08 0.05 0.56 -0.75 4.63 4.56 2djbA12 HIS 46 HB2 -0.17 -0.07 0.09 -0.04 3.26 3.07 2djbA12 HIS 46 HB3 -0.39 0.06 0.10 -0.04 3.20 2.92 2djbA12 HIS 46 HD2 -0.09 -0.02 0.05 -0.04 6.97 6.86 2djbA12 HIS 46 HE1 -0.14 -0.04 -0.29 -0.04 7.75 7.24 2djbA12 PHE 47 H -0.00 0.24 -0.32 -0.55 8.34 7.71 2djbA12 PHE 47 HA -0.07 0.37 0.48 -0.75 4.62 4.65 2djbA12 PHE 47 HB2 -0.17 0.09 0.19 -0.04 3.15 3.22 2djbA12 PHE 47 HB3 -0.17 -0.07 -0.01 -0.04 3.06 2.77 2djbA12 PHE 47 HD2 -0.05 0.02 0.05 -0.04 7.28 7.26 2djbA12 PHE 47 HE2 0.01 -0.11 -0.15 -0.04 7.38 7.09 2djbA12 PHE 47 HZ 0.03 -0.15 -0.11 -0.04 7.32 7.05 2djbA12 TYR 48 H 0.03 0.15 -0.60 -0.55 8.29 7.33 2djbA12 TYR 48 HA -0.09 0.05 0.41 -0.75 4.56 4.17 2djbA12 TYR 48 HB2 -0.26 0.15 0.17 -0.04 3.06 3.08 2djbA12 TYR 48 HB3 -0.53 -0.05 -0.02 -0.04 2.98 2.34 2djbA12 TYR 48 HD2 -0.08 -0.02 0.05 -0.04 7.15 7.06 2djbA12 TYR 48 HE2 -0.03 -0.06 -0.03 -0.04 6.85 6.70 2djbA12 TYR 49 H 0.04 0.17 -0.29 -0.55 8.29 7.67 2djbA12 TYR 49 HA 0.01 0.13 0.75 -0.75 4.56 4.69 2djbA12 TYR 49 HB2 -0.11 0.03 0.12 -0.04 3.06 3.06 2djbA12 TYR 49 HB3 -0.05 -0.04 0.03 -0.04 2.98 2.87 2djbA12 TYR 49 HD2 0.00 0.10 0.07 -0.04 7.15 7.27 2djbA12 TYR 49 HE2 0.01 -0.04 0.00 -0.04 6.85 6.79 2djbA12 SER 50 H -0.10 0.61 0.07 -0.55 8.46 8.49 2djbA12 SER 50 HA -0.03 0.12 0.91 -0.75 4.49 4.73 2djbA12 SER 50 HB2 -0.61 0.05 0.13 -0.04 3.95 3.47 2djbA12 SER 50 HB3 -0.16 -0.08 -0.05 -0.04 3.93 3.59 2djbA12 ASN 51 H 0.03 0.16 -0.00 -0.55 8.53 8.17 2djbA12 ASN 51 HA 0.27 0.19 0.54 -0.75 4.76 5.01 2djbA12 ASN 51 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 2djbA12 ASN 51 HB3 0.01 -0.07 0.18 -0.04 2.79 2.86 2djbA12 ASN 51 HD21 -0.10 -0.07 0.05 -0.04 7.03 6.87 2djbA12 ASN 51 HD22 -0.20 -0.05 -0.00 -0.04 7.74 7.45 2djbA12 ARG 52 H 0.11 0.70 -0.69 -0.55 8.46 8.03 2djbA12 ARG 52 HA 0.19 0.16 0.65 -0.75 4.34 4.59 2djbA12 ARG 52 HB2 0.07 0.01 -0.29 -0.04 1.90 1.65 2djbA12 ARG 52 HB3 0.08 -0.14 -0.24 -0.04 1.80 1.46 2djbA12 ARG 52 HG2 0.06 0.01 -0.34 -0.04 1.67 1.36 2djbA12 ARG 52 HG3 0.05 -0.07 -0.68 -0.04 1.67 0.92 2djbA12 ARG 52 HD2 0.03 -0.00 -0.20 -0.04 3.22 3.01 2djbA12 ARG 52 HD3 0.04 0.07 -0.32 -0.04 3.22 2.97 2djbA12 CYS 53 H 0.09 0.20 0.21 -0.55 8.50 8.45 2djbA12 CYS 53 HA -0.22 0.26 0.64 -0.75 4.58 4.51 2djbA12 CYS 53 HB2 0.11 0.15 0.17 -0.04 2.97 3.37 2djbA12 CYS 53 HB3 0.08 -0.33 0.26 -0.04 2.97 2.94 2djbA12 PRO 54 HA -0.21 0.16 0.32 -0.51 4.44 4.20 2djbA12 PRO 54 HB2 -0.53 0.04 0.08 -0.04 2.28 1.82 2djbA12 PRO 54 HB3 -1.54 0.08 0.10 -0.04 2.02 0.63 2djbA12 PRO 54 HG2 -1.32 -0.01 -0.03 -0.04 2.03 0.62 2djbA12 PRO 54 HG3 -1.24 0.02 0.05 -0.04 2.03 0.82 2djbA12 PRO 54 HD2 -0.76 -0.00 0.22 -0.04 3.68 3.10 2djbA12 PRO 54 HD3 -0.74 0.37 0.27 -0.04 3.65 3.51 2djbA12 LYS 55 H -0.12 -0.20 -1.01 -0.55 8.42 6.54 2djbA12 LYS 55 HA -0.06 0.29 0.88 -0.75 4.32 4.68 2djbA12 LYS 55 HB2 0.11 -0.05 -0.06 -0.04 1.87 1.83 2djbA12 LYS 55 HB3 -0.20 -0.10 0.06 -0.04 1.79 1.51 2djbA12 LYS 55 HG2 -0.10 0.08 0.00 -0.04 1.46 1.40 2djbA12 LYS 55 HG3 -0.41 -0.02 -0.05 -0.04 1.46 0.93 2djbA12 LYS 55 HD2 -0.40 0.02 -0.06 -0.04 1.69 1.20 2djbA12 LYS 55 HD3 -0.49 -0.04 -0.15 -0.04 1.68 0.96 2djbA12 LYS 55 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.83 2djbA12 LYS 55 HE3 -0.05 0.04 -0.15 -0.04 2.99 2.78 2djbA12 CYS 56 H 0.11 -0.05 0.07 -0.55 8.50 8.09 2djbA12 CYS 56 HA 0.08 0.22 0.59 -0.75 4.58 4.72 2djbA12 CYS 56 HB2 0.11 0.07 -0.03 -0.04 2.97 3.08 2djbA12 CYS 56 HB3 0.23 0.06 0.04 -0.04 2.97 3.25 2djbA12 ASN 57 H 0.05 -0.09 -0.03 -0.55 8.53 7.91 2djbA12 ASN 57 HA 0.04 0.17 0.30 -0.75 4.76 4.53 2djbA12 ASN 57 HB2 0.03 0.02 -0.43 -0.04 2.88 2.46 2djbA12 ASN 57 HB3 0.04 0.13 0.35 -0.04 2.79 3.27 2djbA12 ASN 57 HD21 0.02 0.04 -0.11 -0.04 7.03 6.94 2djbA12 ASN 57 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.62 2djbA12 ILE 58 H 0.08 -0.10 0.15 -0.55 8.25 7.83 2djbA12 ILE 58 HA 0.06 0.28 0.93 -0.75 4.18 4.69 2djbA12 ILE 58 HB 0.07 0.08 -0.00 -0.04 1.89 2.00 2djbA12 ILE 58 HG12 0.12 -0.17 0.03 -0.04 1.49 1.43 2djbA12 ILE 58 HG13 0.12 0.05 -0.30 -0.04 1.21 1.03 2djbA12 ILE 58 HG23 0.07 0.05 -0.28 -0.04 0.93 0.73 2djbA12 ILE 58 HD13 0.09 0.00 -0.07 -0.04 0.88 0.86 2djbA12 VAL 59 H 0.06 0.17 0.13 -0.55 8.24 8.04 2djbA12 VAL 59 HA 0.05 0.26 0.54 -0.75 4.13 4.23 2djbA12 VAL 59 HB 0.04 -0.05 0.19 -0.04 2.12 2.26 2djbA12 VAL 59 HG13 -0.11 0.02 -0.12 -0.04 0.97 0.71 2djbA12 VAL 59 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 2djbA12 VAL 60 H 0.13 0.36 0.24 -0.55 8.24 8.42 2djbA12 VAL 60 HA 0.14 0.09 0.94 -0.75 4.13 4.54 2djbA12 VAL 60 HB 0.44 0.03 0.02 -0.04 2.12 2.58 2djbA12 VAL 60 HG13 0.13 0.04 -0.14 -0.04 0.97 0.96 2djbA12 VAL 60 HG23 0.20 -0.05 -0.19 -0.04 0.95 0.86 2djbA12 HIS 61 H 0.29 0.10 0.10 -0.55 8.41 8.35 2djbA12 HIS 61 HA -0.14 0.06 0.48 -0.75 4.63 4.27 2djbA12 HIS 61 HB2 -0.06 -0.03 0.09 -0.04 3.26 3.22 2djbA12 HIS 61 HB3 -0.08 0.07 0.06 -0.04 3.20 3.21 2djbA12 HIS 61 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 2djbA12 HIS 61 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 2djbA12 GLN 62 H -0.16 0.07 0.16 -0.55 8.47 8.00 2djbA12 GLN 62 HA -0.40 0.06 0.38 -0.75 4.36 3.65 2djbA12 GLN 62 HB2 -0.19 0.03 0.02 -0.04 2.15 1.97 2djbA12 GLN 62 HB3 -0.24 0.05 0.11 -0.04 2.02 1.90 2djbA12 GLN 62 HG2 -0.07 -0.01 -0.29 -0.04 2.40 1.98 2djbA12 GLN 62 HG3 -0.08 0.03 -0.05 -0.04 2.39 2.24 2djbA12 GLN 62 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2djbA12 GLN 62 HE22 0.04 -0.00 0.04 -0.04 7.69 7.73 2djbA12 THR 63 H -0.13 0.15 0.12 -0.55 8.28 7.87 2djbA12 THR 63 HA -0.04 0.14 0.94 -0.75 4.39 4.68 2djbA12 THR 63 HB -0.01 -0.05 0.10 -0.04 4.32 4.31 2djbA12 THR 63 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.16 2djbA12 GLN 64 H -0.02 0.11 0.10 -0.55 8.47 8.12 2djbA12 GLN 64 HA -0.02 0.07 0.44 -0.75 4.36 4.10 2djbA12 GLN 64 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 2djbA12 GLN 64 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.02 2djbA12 GLN 64 HG2 -0.01 -0.11 0.03 -0.04 2.40 2.27 2djbA12 GLN 64 HG3 -0.00 0.27 -0.19 -0.04 2.39 2.43 2djbA12 GLN 64 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2djbA12 GLN 64 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2djbA12 PRO 65 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2djbA12 PRO 65 HB2 0.01 0.14 0.05 -0.04 2.28 2.44 2djbA12 PRO 65 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2djbA12 PRO 65 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 2djbA12 PRO 65 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2djbA12 PRO 65 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 2djbA12 PRO 65 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 2djbA12 LEU 66 H 0.01 0.06 0.16 -0.55 8.37 8.05 2djbA12 LEU 66 HA 0.00 0.24 0.84 -0.75 4.35 4.68 2djbA12 LEU 66 HB2 0.01 -0.02 0.05 -0.04 1.64 1.63 2djbA12 LEU 66 HB3 0.01 -0.07 0.12 -0.04 1.64 1.65 2djbA12 LEU 66 HG 0.01 0.06 -0.19 -0.04 1.64 1.47 2djbA12 LEU 66 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2djbA12 LEU 66 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 2djbA12 SER 67 H 0.00 0.23 0.11 -0.55 8.46 8.26 2djbA12 SER 67 HA 0.01 0.06 0.59 -0.75 4.49 4.39 2djbA12 SER 67 HB2 0.00 -0.02 0.01 -0.04 3.95 3.91 2djbA12 SER 67 HB3 0.00 0.12 -0.22 -0.04 3.93 3.80 2djbA12 GLY 68 H 0.00 0.15 0.02 -0.55 8.43 8.06 2djbA12 GLY 68 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 2djbA12 GLY 68 HA3 0.00 0.09 0.42 -0.51 4.01 4.01 2djbA12 PRO 69 HA 0.00 0.04 0.48 -0.51 4.44 4.46 2djbA12 PRO 69 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2djbA12 PRO 69 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2djbA12 PRO 69 HG2 0.00 0.04 0.17 -0.04 2.03 2.20 2djbA12 PRO 69 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2djbA12 PRO 69 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2djbA12 PRO 69 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 2djbA12 SER 70 H 0.00 0.25 0.29 -0.55 8.46 8.45 2djbA12 SER 70 HA 0.00 0.15 0.90 -0.75 4.49 4.78 2djbA12 SER 70 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2djbA12 SER 70 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.85 2djbA12 SER 71 H 0.00 0.27 0.18 -0.55 8.46 8.37 2djbA12 SER 71 HA 0.00 0.16 0.67 -0.75 4.49 4.56 2djbA12 SER 71 HB2 0.00 -0.02 -0.09 -0.04 3.95 3.80 2djbA12 SER 71 HB3 0.00 -0.02 0.03 -0.04 3.93 3.91 2djbA12 GLY 72 H 0.00 0.25 0.06 -0.55 8.43 8.19 2djbA12 GLY 72 HA2 0.00 0.07 0.16 -0.51 4.01 3.72 2djbA12 GLY 72 HA3 0.00 0.23 0.59 -0.51 4.01 4.31