============================================================================= 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 -1.596 -12.502 1.038 -99.200 -91.000 TYR 24 0.840 -12.581 -4.957 3.791 -99.200 -91.000 HIS 36 0.900 6.254 -8.356 4.254 -99.200 -91.000 PHE 38 1.000 3.620 -3.362 3.490 -99.200 -91.000 HIS 46 0.900 5.874 2.062 8.370 -99.200 -91.000 PHE 47 1.000 7.860 4.100 2.512 -99.200 -91.000 TYR 48 0.840 5.266 12.038 4.765 -99.200 -91.000 TYR 49 0.840 3.660 9.149 11.414 -99.200 -91.000 HIS 61 0.900 19.031 2.524 1.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djbA6 GLY 1 HA2 -0.00 -0.10 0.22 -0.51 4.01 3.62 2djbA6 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2djbA6 SER 2 H -0.00 0.16 0.06 -0.55 8.46 8.13 2djbA6 SER 2 HA -0.00 0.06 0.58 -0.75 4.49 4.37 2djbA6 SER 2 HB2 -0.00 0.17 -0.05 -0.04 3.95 4.02 2djbA6 SER 2 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.80 2djbA6 SER 3 H -0.00 0.28 0.18 -0.55 8.46 8.38 2djbA6 SER 3 HA -0.00 0.15 0.68 -0.75 4.49 4.56 2djbA6 SER 3 HB2 -0.00 0.04 -0.22 -0.04 3.95 3.73 2djbA6 SER 3 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.86 2djbA6 GLY 4 H -0.00 0.11 0.06 -0.55 8.43 8.05 2djbA6 GLY 4 HA2 -0.00 0.04 0.33 -0.51 4.01 3.86 2djbA6 GLY 4 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 2djbA6 SER 5 H -0.00 0.19 0.18 -0.55 8.46 8.28 2djbA6 SER 5 HA -0.00 0.21 0.95 -0.75 4.49 4.90 2djbA6 SER 5 HB2 -0.00 -0.04 -0.08 -0.04 3.95 3.79 2djbA6 SER 5 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2djbA6 SER 6 H -0.00 0.30 0.21 -0.55 8.46 8.43 2djbA6 SER 6 HA -0.00 0.12 0.57 -0.75 4.49 4.43 2djbA6 SER 6 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2djbA6 SER 6 HB3 -0.00 0.10 -0.23 -0.04 3.93 3.76 2djbA6 GLY 7 H 0.00 0.20 0.05 -0.55 8.43 8.14 2djbA6 GLY 7 HA2 0.00 0.11 0.69 -0.51 4.01 4.31 2djbA6 GLY 7 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2djbA6 ASN 8 H 0.00 0.24 0.03 -0.55 8.53 8.25 2djbA6 ASN 8 HA 0.00 0.13 0.74 -0.75 4.76 4.88 2djbA6 ASN 8 HB2 0.00 0.02 -0.19 -0.04 2.88 2.68 2djbA6 ASN 8 HB3 0.00 -0.01 0.06 -0.04 2.79 2.81 2djbA6 ASN 8 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2djbA6 ASN 8 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2djbA6 LEU 9 H 0.00 0.25 0.11 -0.55 8.37 8.19 2djbA6 LEU 9 HA -0.00 0.17 0.85 -0.75 4.35 4.61 2djbA6 LEU 9 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 2djbA6 LEU 9 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.58 2djbA6 LEU 9 HG -0.00 -0.02 -0.47 -0.04 1.64 1.11 2djbA6 LEU 9 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2djbA6 LEU 9 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 2djbA6 SER 10 H -0.00 0.25 0.06 -0.55 8.46 8.22 2djbA6 SER 10 HA -0.01 0.01 0.47 -0.75 4.49 4.21 2djbA6 SER 10 HB2 -0.00 -0.04 -0.25 -0.04 3.95 3.62 2djbA6 SER 10 HB3 -0.01 0.00 -0.11 -0.04 3.93 3.78 2djbA6 GLU 11 H -0.01 0.07 0.17 -0.55 8.60 8.28 2djbA6 GLU 11 HA -0.01 0.24 0.98 -0.75 4.29 4.75 2djbA6 GLU 11 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2djbA6 GLU 11 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 2djbA6 GLU 11 HG2 -0.02 0.06 0.05 -0.04 2.34 2.39 2djbA6 GLU 11 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 2djbA6 LEU 12 H -0.02 0.01 0.18 -0.55 8.37 8.00 2djbA6 LEU 12 HA -0.03 0.08 0.43 -0.75 4.35 4.09 2djbA6 LEU 12 HB2 -0.02 0.25 0.06 -0.04 1.64 1.88 2djbA6 LEU 12 HB3 -0.03 -0.07 -0.12 -0.04 1.64 1.38 2djbA6 LEU 12 HG -0.05 -0.02 -0.32 -0.04 1.64 1.21 2djbA6 LEU 12 HD13 -0.03 0.03 0.05 -0.04 0.93 0.94 2djbA6 LEU 12 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 2djbA6 THR 13 H -0.04 0.25 0.15 -0.55 8.28 8.08 2djbA6 THR 13 HA -0.07 0.18 0.89 -0.75 4.39 4.63 2djbA6 THR 13 HB -0.07 0.05 0.06 -0.04 4.32 4.31 2djbA6 THR 13 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.07 2djbA6 PRO 14 HA -0.28 0.12 0.40 -0.51 4.44 4.18 2djbA6 PRO 14 HB2 -0.60 0.00 0.04 -0.04 2.28 1.69 2djbA6 PRO 14 HB3 -0.37 0.06 0.09 -0.04 2.02 1.77 2djbA6 PRO 14 HG2 -0.18 0.01 -0.05 -0.04 2.03 1.76 2djbA6 PRO 14 HG3 -0.17 0.08 0.03 -0.04 2.03 1.93 2djbA6 PRO 14 HD2 -0.11 0.09 0.22 -0.04 3.68 3.85 2djbA6 PRO 14 HD3 -0.12 0.17 0.13 -0.04 3.65 3.79 2djbA6 TYR 15 H -1.10 0.15 0.07 -0.55 8.29 6.87 2djbA6 TYR 15 HA -0.07 0.12 0.50 -0.75 4.56 4.36 2djbA6 TYR 15 HB2 -0.09 0.05 0.17 -0.04 3.06 3.16 2djbA6 TYR 15 HB3 -0.06 0.03 0.09 -0.04 2.98 3.00 2djbA6 TYR 15 HD2 -0.05 0.03 0.03 -0.04 7.15 7.11 2djbA6 TYR 15 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 2djbA6 ILE 16 H -0.09 0.61 -0.16 -0.55 8.25 8.07 2djbA6 ILE 16 HA -0.08 0.05 0.44 -0.75 4.18 3.84 2djbA6 ILE 16 HB -0.21 -0.00 0.05 -0.04 1.89 1.69 2djbA6 ILE 16 HG12 -0.13 -0.01 -0.06 -0.04 1.49 1.26 2djbA6 ILE 16 HG13 -0.14 0.01 -0.18 -0.04 1.21 0.86 2djbA6 ILE 16 HG23 -0.37 -0.02 -0.03 -0.04 0.93 0.48 2djbA6 ILE 16 HD13 -0.12 -0.00 0.01 -0.04 0.88 0.73 2djbA6 LEU 17 H -0.09 0.03 -0.04 -0.55 8.37 7.72 2djbA6 LEU 17 HA -0.10 0.22 0.33 -0.75 4.35 4.04 2djbA6 LEU 17 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2djbA6 LEU 17 HB3 -0.02 0.03 0.00 -0.04 1.64 1.62 2djbA6 LEU 17 HG -0.07 -0.07 0.01 -0.04 1.64 1.46 2djbA6 LEU 17 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.89 2djbA6 LEU 17 HD23 0.03 0.04 -0.14 -0.04 0.89 0.77 2djbA6 CYS 18 H -0.01 0.13 0.07 -0.55 8.50 8.14 2djbA6 CYS 18 HA -0.07 0.28 0.78 -0.75 4.58 4.82 2djbA6 CYS 18 HB2 0.00 0.19 -0.13 -0.04 2.97 2.99 2djbA6 CYS 18 HB3 0.01 -0.30 -0.00 -0.04 2.97 2.63 2djbA6 SER 19 H -0.06 0.03 0.19 -0.55 8.46 8.07 2djbA6 SER 19 HA -0.05 0.28 0.79 -0.75 4.49 4.75 2djbA6 SER 19 HB2 -0.06 0.17 0.05 -0.04 3.95 4.07 2djbA6 SER 19 HB3 -0.14 0.06 0.05 -0.04 3.93 3.86 2djbA6 ILE 20 H 0.01 -0.14 0.15 -0.55 8.25 7.72 2djbA6 ILE 20 HA 0.00 0.31 0.67 -0.75 4.18 4.41 2djbA6 ILE 20 HB 0.02 -0.28 0.23 -0.04 1.89 1.83 2djbA6 ILE 20 HG12 -0.02 0.14 0.05 -0.04 1.49 1.62 2djbA6 ILE 20 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.16 2djbA6 ILE 20 HG23 0.03 0.04 -0.08 -0.04 0.93 0.88 2djbA6 ILE 20 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.73 2djbA6 CYS 21 H 0.02 -0.06 0.10 -0.55 8.50 8.02 2djbA6 CYS 21 HA 0.02 0.21 0.41 -0.75 4.58 4.46 2djbA6 CYS 21 HB2 0.03 0.11 0.06 -0.04 2.97 3.13 2djbA6 CYS 21 HB3 0.03 -0.06 0.10 -0.04 2.97 3.00 2djbA6 LYS 22 H 0.01 -0.19 -0.76 -0.55 8.42 6.93 2djbA6 LYS 22 HA 0.00 0.32 0.12 -0.75 4.32 4.00 2djbA6 LYS 22 HB2 0.01 0.17 -0.18 -0.04 1.87 1.84 2djbA6 LYS 22 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 2djbA6 LYS 22 HG2 -0.00 0.08 -0.50 -0.04 1.46 0.99 2djbA6 LYS 22 HG3 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2djbA6 LYS 22 HD2 -0.01 0.25 0.06 -0.04 1.69 1.95 2djbA6 LYS 22 HD3 -0.01 0.11 0.05 -0.04 1.68 1.78 2djbA6 LYS 22 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2djbA6 LYS 22 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 2djbA6 GLY 23 H 0.03 -0.15 -0.30 -0.55 8.43 7.47 2djbA6 GLY 23 HA2 0.12 0.30 0.81 -0.51 4.01 4.72 2djbA6 GLY 23 HA3 0.09 0.02 0.24 -0.51 4.01 3.85 2djbA6 TYR 24 H 0.25 0.15 0.10 -0.55 8.29 8.24 2djbA6 TYR 24 HA 0.00 0.18 0.60 -0.75 4.56 4.59 2djbA6 TYR 24 HB2 0.01 -0.04 0.12 -0.04 3.06 3.10 2djbA6 TYR 24 HB3 0.01 0.13 -0.05 -0.04 2.98 3.03 2djbA6 TYR 24 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 2djbA6 TYR 24 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.79 2djbA6 LEU 25 H -0.04 0.30 0.14 -0.55 8.37 8.22 2djbA6 LEU 25 HA 0.04 -0.12 0.50 -0.75 4.35 4.02 2djbA6 LEU 25 HB2 -0.01 0.11 0.04 -0.04 1.64 1.74 2djbA6 LEU 25 HB3 0.01 -0.20 -0.03 -0.04 1.64 1.38 2djbA6 LEU 25 HG -0.04 0.23 -0.00 -0.04 1.64 1.78 2djbA6 LEU 25 HD13 -0.03 0.03 0.03 -0.04 0.93 0.93 2djbA6 LEU 25 HD23 -0.03 -0.07 -0.20 -0.04 0.89 0.55 2djbA6 ILE 26 H 0.05 -0.18 0.22 -0.55 8.25 7.79 2djbA6 ILE 26 HA 0.05 0.34 0.92 -0.75 4.18 4.74 2djbA6 ILE 26 HB 0.05 -0.34 0.28 -0.04 1.89 1.84 2djbA6 ILE 26 HG12 0.06 0.01 -0.06 -0.04 1.49 1.46 2djbA6 ILE 26 HG13 0.05 -0.00 0.04 -0.04 1.21 1.25 2djbA6 ILE 26 HG23 0.04 0.03 -0.02 -0.04 0.93 0.94 2djbA6 ILE 26 HD13 0.06 0.06 -0.12 -0.04 0.88 0.85 2djbA6 ASP 27 H 0.05 -0.23 0.30 -0.55 8.40 7.97 2djbA6 ASP 27 HA 0.04 0.28 0.67 -0.75 4.63 4.86 2djbA6 ASP 27 HB2 0.04 -0.06 0.20 -0.04 2.71 2.85 2djbA6 ASP 27 HB3 0.05 -0.13 0.14 -0.04 2.70 2.72 2djbA6 ALA 28 H 0.04 -0.26 0.10 -0.55 8.40 7.74 2djbA6 ALA 28 HA 0.03 0.00 0.29 -0.75 4.34 3.91 2djbA6 ALA 28 HB3 0.03 0.07 -0.11 -0.04 1.41 1.35 2djbA6 THR 29 H 0.08 0.25 0.23 -0.55 8.28 8.30 2djbA6 THR 29 HA 0.08 0.15 0.54 -0.75 4.39 4.41 2djbA6 THR 29 HB 0.09 -0.13 -0.05 -0.04 4.32 4.19 2djbA6 THR 29 HG23 0.19 -0.00 -0.31 -0.04 1.22 1.06 2djbA6 THR 30 H 0.09 0.21 0.23 -0.55 8.28 8.26 2djbA6 THR 30 HA 0.18 0.33 1.00 -0.75 4.39 5.15 2djbA6 THR 30 HB 0.05 -0.05 0.08 -0.04 4.32 4.35 2djbA6 THR 30 HG23 0.03 -0.09 -0.11 -0.04 1.22 1.00 2djbA6 ILE 31 H 0.23 0.26 0.06 -0.55 8.25 8.24 2djbA6 ILE 31 HA 0.09 0.27 0.96 -0.75 4.18 4.74 2djbA6 ILE 31 HB 0.17 -0.11 0.19 -0.04 1.89 2.10 2djbA6 ILE 31 HG12 0.08 0.12 -0.12 -0.04 1.49 1.53 2djbA6 ILE 31 HG13 0.17 -0.07 -0.35 -0.04 1.21 0.93 2djbA6 ILE 31 HG23 0.07 0.00 -0.01 -0.04 0.93 0.95 2djbA6 ILE 31 HD13 -0.34 0.01 -0.07 -0.04 0.88 0.44 2djbA6 THR 32 H 0.04 0.34 -0.04 -0.55 8.28 8.08 2djbA6 THR 32 HA -0.00 0.08 0.31 -0.75 4.39 4.03 2djbA6 THR 32 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2djbA6 THR 32 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.09 2djbA6 GLU 33 H 0.02 -0.00 -0.52 -0.55 8.60 7.54 2djbA6 GLU 33 HA -0.01 0.05 0.32 -0.75 4.29 3.90 2djbA6 GLU 33 HB2 0.02 -0.04 0.05 -0.04 2.09 2.09 2djbA6 GLU 33 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 2djbA6 GLU 33 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.25 2djbA6 GLU 33 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 2djbA6 CYS 34 H -0.01 0.41 -0.06 -0.55 8.50 8.29 2djbA6 CYS 34 HA -0.12 0.25 0.92 -0.75 4.58 4.88 2djbA6 CYS 34 HB2 -0.57 0.01 0.01 -0.04 2.97 2.38 2djbA6 CYS 34 HB3 -0.04 0.02 -0.01 -0.04 2.97 2.91 2djbA6 LEU 35 H -0.06 0.36 -0.18 -0.55 8.37 7.94 2djbA6 LEU 35 HA -0.05 -0.10 0.11 -0.75 4.35 3.56 2djbA6 LEU 35 HB2 -0.14 0.22 -0.36 -0.04 1.64 1.33 2djbA6 LEU 35 HB3 -0.11 -0.04 0.25 -0.04 1.64 1.71 2djbA6 LEU 35 HG -0.05 0.17 -0.06 -0.04 1.64 1.66 2djbA6 LEU 35 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2djbA6 LEU 35 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.77 2djbA6 HIS 36 H 0.06 -0.09 -0.08 -0.55 8.41 7.76 2djbA6 HIS 36 HA -0.24 0.32 0.83 -0.75 4.63 4.78 2djbA6 HIS 36 HB2 0.36 -0.12 -0.02 -0.04 3.26 3.45 2djbA6 HIS 36 HB3 -0.58 0.01 0.07 -0.04 3.20 2.66 2djbA6 HIS 36 HD2 -0.17 0.09 -0.03 -0.04 6.97 6.81 2djbA6 HIS 36 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.66 2djbA6 THR 37 H -0.66 0.20 0.16 -0.55 8.28 7.44 2djbA6 THR 37 HA -0.18 0.36 1.01 -0.75 4.39 4.83 2djbA6 THR 37 HB -0.29 0.03 0.07 -0.04 4.32 4.09 2djbA6 THR 37 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.02 2djbA6 PHE 38 H 0.03 0.82 0.32 -0.55 8.34 8.96 2djbA6 PHE 38 HA -0.05 0.04 0.70 -0.75 4.62 4.56 2djbA6 PHE 38 HB2 -0.06 0.05 -0.07 -0.04 3.15 3.02 2djbA6 PHE 38 HB3 -0.10 -0.12 0.14 -0.04 3.06 2.93 2djbA6 PHE 38 HD2 -0.10 0.02 -0.17 -0.04 7.28 6.99 2djbA6 PHE 38 HE2 -0.08 -0.06 -0.21 -0.04 7.38 6.99 2djbA6 PHE 38 HZ 0.01 -0.05 -0.08 -0.04 7.32 7.16 2djbA6 CYS 39 H 0.12 0.11 0.23 -0.55 8.50 8.41 2djbA6 CYS 39 HA 0.06 -0.00 0.88 -0.75 4.58 4.77 2djbA6 CYS 39 HB2 0.06 -0.12 0.16 -0.04 2.97 3.02 2djbA6 CYS 39 HB3 0.05 -0.02 0.28 -0.04 2.97 3.24 2djbA6 LYS 40 H 0.06 0.03 0.31 -0.55 8.42 8.26 2djbA6 LYS 40 HA 0.06 0.20 0.45 -0.75 4.32 4.27 2djbA6 LYS 40 HB2 0.05 0.05 0.20 -0.04 1.87 2.13 2djbA6 LYS 40 HB3 0.05 -0.07 0.24 -0.04 1.79 1.97 2djbA6 LYS 40 HG2 0.05 0.09 0.02 -0.04 1.46 1.57 2djbA6 LYS 40 HG3 0.05 0.03 -0.24 -0.04 1.46 1.26 2djbA6 LYS 40 HD2 0.06 -0.03 0.07 -0.04 1.69 1.74 2djbA6 LYS 40 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 2djbA6 LYS 40 HE2 0.04 0.05 0.01 -0.04 2.99 3.04 2djbA6 LYS 40 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2djbA6 SER 41 H 0.05 0.08 0.07 -0.55 8.46 8.12 2djbA6 SER 41 HA 0.07 0.19 0.42 -0.75 4.49 4.42 2djbA6 SER 41 HB2 0.06 -0.09 0.14 -0.04 3.95 4.01 2djbA6 SER 41 HB3 0.07 0.10 -0.01 -0.04 3.93 4.05 2djbA6 CYS 42 H 0.05 -0.08 -0.32 -0.55 8.50 7.61 2djbA6 CYS 42 HA 0.06 0.16 0.44 -0.75 4.58 4.48 2djbA6 CYS 42 HB2 0.06 -0.17 0.22 -0.04 2.97 3.04 2djbA6 CYS 42 HB3 0.04 0.09 0.08 -0.04 2.97 3.13 2djbA6 ILE 43 H 0.01 0.62 -0.04 -0.55 8.25 8.29 2djbA6 ILE 43 HA -0.37 0.07 0.46 -0.75 4.18 3.59 2djbA6 ILE 43 HB -0.08 -0.10 0.04 -0.04 1.89 1.71 2djbA6 ILE 43 HG12 -0.05 -0.02 -0.09 -0.04 1.49 1.29 2djbA6 ILE 43 HG13 -0.35 0.07 -0.05 -0.04 1.21 0.84 2djbA6 ILE 43 HG23 0.05 0.02 -0.01 -0.04 0.93 0.95 2djbA6 ILE 43 HD13 -0.82 -0.00 -0.01 -0.04 0.88 0.01 2djbA6 VAL 44 H 0.02 0.40 -0.26 -0.55 8.24 7.86 2djbA6 VAL 44 HA 0.10 0.08 0.49 -0.75 4.13 4.05 2djbA6 VAL 44 HB 0.07 -0.06 0.19 -0.04 2.12 2.28 2djbA6 VAL 44 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 2djbA6 VAL 44 HG23 0.06 -0.08 0.01 -0.04 0.95 0.90 2djbA6 ARG 45 H 0.08 0.49 -0.13 -0.55 8.46 8.34 2djbA6 ARG 45 HA 0.31 0.12 0.64 -0.75 4.34 4.66 2djbA6 ARG 45 HB2 0.17 0.17 0.24 -0.04 1.90 2.45 2djbA6 ARG 45 HB3 0.37 -0.03 -0.01 -0.04 1.80 2.10 2djbA6 ARG 45 HG2 0.20 -0.03 0.02 -0.04 1.67 1.81 2djbA6 ARG 45 HG3 0.26 0.01 0.04 -0.04 1.67 1.95 2djbA6 ARG 45 HD2 0.17 -0.09 -0.08 -0.04 3.22 3.18 2djbA6 ARG 45 HD3 0.12 -0.02 0.10 -0.04 3.22 3.38 2djbA6 HIS 46 H 0.11 0.64 0.07 -0.55 8.41 8.69 2djbA6 HIS 46 HA 0.14 -0.03 0.41 -0.75 4.63 4.40 2djbA6 HIS 46 HB2 -0.11 -0.06 0.17 -0.04 3.26 3.22 2djbA6 HIS 46 HB3 -0.37 0.01 0.16 -0.04 3.20 2.96 2djbA6 HIS 46 HD2 -0.47 0.13 -0.19 -0.04 6.97 6.40 2djbA6 HIS 46 HE1 -0.04 -0.00 -0.18 -0.04 7.75 7.47 2djbA6 PHE 47 H -0.05 0.17 -0.63 -0.55 8.34 7.28 2djbA6 PHE 47 HA -0.07 0.39 0.51 -0.75 4.62 4.69 2djbA6 PHE 47 HB2 -0.23 0.09 0.05 -0.04 3.15 3.02 2djbA6 PHE 47 HB3 -0.20 -0.06 -0.00 -0.04 3.06 2.76 2djbA6 PHE 47 HD2 -0.06 0.04 0.09 -0.04 7.28 7.30 2djbA6 PHE 47 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 2djbA6 PHE 47 HZ -0.08 -0.12 -0.04 -0.04 7.32 7.04 2djbA6 TYR 48 H 0.03 0.33 -0.41 -0.55 8.29 7.68 2djbA6 TYR 48 HA -0.07 0.05 0.47 -0.75 4.56 4.25 2djbA6 TYR 48 HB2 -0.27 0.19 0.24 -0.04 3.06 3.18 2djbA6 TYR 48 HB3 -0.41 -0.06 0.00 -0.04 2.98 2.47 2djbA6 TYR 48 HD2 -0.06 -0.03 0.07 -0.04 7.15 7.10 2djbA6 TYR 48 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.73 2djbA6 TYR 49 H 0.08 0.26 -0.14 -0.55 8.29 7.94 2djbA6 TYR 49 HA 0.01 0.10 0.65 -0.75 4.56 4.56 2djbA6 TYR 49 HB2 -0.11 0.02 0.10 -0.04 3.06 3.03 2djbA6 TYR 49 HB3 -0.04 -0.04 0.02 -0.04 2.98 2.87 2djbA6 TYR 49 HD2 0.01 0.05 -0.07 -0.04 7.15 7.10 2djbA6 TYR 49 HE2 0.04 -0.05 -0.05 -0.04 6.85 6.75 2djbA6 SER 50 H -0.11 0.72 0.11 -0.55 8.46 8.63 2djbA6 SER 50 HA -0.03 0.10 0.79 -0.75 4.49 4.60 2djbA6 SER 50 HB2 -0.09 0.03 -0.12 -0.04 3.95 3.73 2djbA6 SER 50 HB3 -0.53 0.04 -0.02 -0.04 3.93 3.38 2djbA6 ASN 51 H 0.01 0.08 0.10 -0.55 8.53 8.18 2djbA6 ASN 51 HA 0.20 0.22 0.66 -0.75 4.76 5.09 2djbA6 ASN 51 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 2djbA6 ASN 51 HB3 0.02 -0.09 -0.03 -0.04 2.79 2.65 2djbA6 ASN 51 HD21 -0.08 -0.08 -0.16 -0.04 7.03 6.67 2djbA6 ASN 51 HD22 -0.13 -0.04 -0.13 -0.04 7.74 7.40 2djbA6 ARG 52 H 0.06 -0.04 -0.14 -0.55 8.46 7.79 2djbA6 ARG 52 HA 0.12 0.17 0.20 -0.75 4.34 4.07 2djbA6 ARG 52 HB2 0.08 0.03 -0.14 -0.04 1.90 1.84 2djbA6 ARG 52 HB3 0.09 -0.20 -0.26 -0.04 1.80 1.40 2djbA6 ARG 52 HG2 0.07 -0.12 -0.61 -0.04 1.67 0.97 2djbA6 ARG 52 HG3 0.06 -0.05 -0.16 -0.04 1.67 1.47 2djbA6 ARG 52 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.13 2djbA6 ARG 52 HD3 0.05 0.35 -0.09 -0.04 3.22 3.49 2djbA6 CYS 53 H 0.08 -0.09 0.15 -0.55 8.50 8.09 2djbA6 CYS 53 HA -0.19 0.33 0.68 -0.75 4.58 4.65 2djbA6 CYS 53 HB2 -0.00 0.20 0.12 -0.04 2.97 3.25 2djbA6 CYS 53 HB3 0.06 -0.29 0.24 -0.04 2.97 2.93 2djbA6 PRO 54 HA -0.08 0.18 0.30 -0.51 4.44 4.33 2djbA6 PRO 54 HB2 -0.18 -0.01 0.08 -0.04 2.28 2.13 2djbA6 PRO 54 HB3 -0.89 0.09 0.08 -0.04 2.02 1.26 2djbA6 PRO 54 HG2 -0.29 -0.01 -0.04 -0.04 2.03 1.65 2djbA6 PRO 54 HG3 -0.83 0.01 0.02 -0.04 2.03 1.19 2djbA6 PRO 54 HD2 -0.85 0.01 0.17 -0.04 3.68 2.97 2djbA6 PRO 54 HD3 -1.28 0.35 0.17 -0.04 3.65 2.85 2djbA6 LYS 55 H -0.02 -0.20 -1.09 -0.55 8.42 6.54 2djbA6 LYS 55 HA -0.08 0.30 0.90 -0.75 4.32 4.69 2djbA6 LYS 55 HB2 0.01 -0.03 -0.11 -0.04 1.87 1.71 2djbA6 LYS 55 HB3 -0.16 -0.18 0.09 -0.04 1.79 1.49 2djbA6 LYS 55 HG2 -1.98 -0.01 -0.04 -0.04 1.46 -0.61 2djbA6 LYS 55 HG3 -0.43 0.08 -0.15 -0.04 1.46 0.92 2djbA6 LYS 55 HD2 -0.27 0.05 0.00 -0.04 1.69 1.43 2djbA6 LYS 55 HD3 -0.20 0.08 0.06 -0.04 1.68 1.58 2djbA6 LYS 55 HE2 -0.64 -0.04 0.03 -0.04 2.99 2.30 2djbA6 LYS 55 HE3 -0.31 0.05 0.01 -0.04 2.99 2.69 2djbA6 CYS 56 H 0.12 -0.02 0.07 -0.55 8.50 8.12 2djbA6 CYS 56 HA 0.07 0.25 0.64 -0.75 4.58 4.78 2djbA6 CYS 56 HB2 0.10 0.08 0.03 -0.04 2.97 3.14 2djbA6 CYS 56 HB3 0.27 0.06 0.04 -0.04 2.97 3.30 2djbA6 ASN 57 H 0.05 -0.08 -0.11 -0.55 8.53 7.85 2djbA6 ASN 57 HA 0.07 0.15 0.33 -0.75 4.76 4.56 2djbA6 ASN 57 HB2 0.04 0.26 -0.16 -0.04 2.88 2.98 2djbA6 ASN 57 HB3 0.05 -0.06 0.17 -0.04 2.79 2.91 2djbA6 ASN 57 HD21 0.08 -0.10 -0.13 -0.04 7.03 6.85 2djbA6 ASN 57 HD22 0.07 -0.02 -0.13 -0.04 7.74 7.62 2djbA6 ILE 58 H 0.07 -0.08 0.08 -0.55 8.25 7.77 2djbA6 ILE 58 HA 0.06 0.27 0.87 -0.75 4.18 4.63 2djbA6 ILE 58 HB 0.05 0.09 -0.09 -0.04 1.89 1.91 2djbA6 ILE 58 HG12 0.08 -0.20 0.06 -0.04 1.49 1.40 2djbA6 ILE 58 HG13 0.07 0.03 -0.12 -0.04 1.21 1.16 2djbA6 ILE 58 HG23 0.06 0.02 -0.22 -0.04 0.93 0.74 2djbA6 ILE 58 HD13 0.05 0.02 -0.11 -0.04 0.88 0.80 2djbA6 VAL 59 H 0.07 0.21 0.08 -0.55 8.24 8.05 2djbA6 VAL 59 HA 0.09 0.02 0.20 -0.75 4.13 3.68 2djbA6 VAL 59 HB 0.14 -0.00 0.17 -0.04 2.12 2.39 2djbA6 VAL 59 HG13 0.10 0.02 -0.15 -0.04 0.97 0.89 2djbA6 VAL 59 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 2djbA6 VAL 60 H 0.13 0.35 0.25 -0.55 8.24 8.43 2djbA6 VAL 60 HA 0.12 0.00 0.59 -0.75 4.13 4.09 2djbA6 VAL 60 HB 0.25 0.24 0.22 -0.04 2.12 2.79 2djbA6 VAL 60 HG13 0.09 0.00 -0.16 -0.04 0.97 0.86 2djbA6 VAL 60 HG23 0.11 0.01 0.00 -0.04 0.95 1.03 2djbA6 HIS 61 H 0.26 0.17 0.15 -0.55 8.41 8.45 2djbA6 HIS 61 HA -0.04 0.03 0.40 -0.75 4.63 4.26 2djbA6 HIS 61 HB2 -0.02 -0.04 0.08 -0.04 3.26 3.24 2djbA6 HIS 61 HB3 -0.03 0.08 -0.04 -0.04 3.20 3.17 2djbA6 HIS 61 HD2 0.00 0.22 -0.11 -0.04 6.97 7.03 2djbA6 HIS 61 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2djbA6 GLN 62 H -0.09 0.11 0.16 -0.55 8.47 8.11 2djbA6 GLN 62 HA -0.15 0.05 0.57 -0.75 4.36 4.07 2djbA6 GLN 62 HB2 -0.13 -0.01 0.12 -0.04 2.15 2.08 2djbA6 GLN 62 HB3 -0.14 0.00 -0.15 -0.04 2.02 1.68 2djbA6 GLN 62 HG2 -0.37 0.11 -0.00 -0.04 2.40 2.09 2djbA6 GLN 62 HG3 -0.27 0.02 -0.00 -0.04 2.39 2.09 2djbA6 GLN 62 HE21 -0.20 -0.02 -0.10 -0.04 6.97 6.60 2djbA6 GLN 62 HE22 -0.24 0.00 -0.04 -0.04 7.69 7.37 2djbA6 THR 63 H -0.08 0.08 0.13 -0.55 8.28 7.86 2djbA6 THR 63 HA -0.02 0.21 0.86 -0.75 4.39 4.69 2djbA6 THR 63 HB -0.02 0.01 0.00 -0.04 4.32 4.28 2djbA6 THR 63 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 2djbA6 GLN 64 H -0.05 0.05 0.14 -0.55 8.47 8.07 2djbA6 GLN 64 HA -0.03 0.28 0.96 -0.75 4.36 4.81 2djbA6 GLN 64 HB2 -0.02 -0.10 0.12 -0.04 2.15 2.10 2djbA6 GLN 64 HB3 -0.02 0.11 -0.03 -0.04 2.02 2.04 2djbA6 GLN 64 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 2djbA6 GLN 64 HG3 -0.02 0.10 0.00 -0.04 2.39 2.44 2djbA6 GLN 64 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2djbA6 GLN 64 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2djbA6 PRO 65 HA -0.06 0.03 0.39 -0.51 4.44 4.28 2djbA6 PRO 65 HB2 -0.02 0.11 -0.03 -0.04 2.28 2.30 2djbA6 PRO 65 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 2djbA6 PRO 65 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.02 2djbA6 PRO 65 HG3 -0.02 0.05 0.04 -0.04 2.03 2.05 2djbA6 PRO 65 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 2djbA6 PRO 65 HD3 -0.03 0.23 0.11 -0.04 3.65 3.91 2djbA6 LEU 66 H -0.04 0.09 0.12 -0.55 8.37 8.00 2djbA6 LEU 66 HA -0.01 -0.07 0.37 -0.75 4.35 3.89 2djbA6 LEU 66 HB2 -0.01 0.01 0.16 -0.04 1.64 1.75 2djbA6 LEU 66 HB3 0.01 0.05 0.07 -0.04 1.64 1.72 2djbA6 LEU 66 HG 0.02 -0.04 0.03 -0.04 1.64 1.60 2djbA6 LEU 66 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 2djbA6 LEU 66 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.58 2djbA6 SER 67 H 0.00 -0.09 0.21 -0.55 8.46 8.04 2djbA6 SER 67 HA 0.00 0.22 0.95 -0.75 4.49 4.91 2djbA6 SER 67 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2djbA6 SER 67 HB3 -0.00 0.13 -0.04 -0.04 3.93 3.97 2djbA6 GLY 68 H 0.01 -0.08 0.12 -0.55 8.43 7.94 2djbA6 GLY 68 HA2 0.02 -0.02 0.42 -0.51 4.01 3.92 2djbA6 GLY 68 HA3 0.02 0.11 0.40 -0.51 4.01 4.03 2djbA6 PRO 69 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2djbA6 PRO 69 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2djbA6 PRO 69 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 2djbA6 PRO 69 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2djbA6 PRO 69 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2djbA6 PRO 69 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 2djbA6 PRO 69 HD3 0.02 0.07 0.19 -0.04 3.65 3.89 2djbA6 SER 70 H 0.01 0.24 0.17 -0.55 8.46 8.33 2djbA6 SER 70 HA 0.01 -0.01 0.56 -0.75 4.49 4.29 2djbA6 SER 70 HB2 0.01 0.13 -0.10 -0.04 3.95 3.94 2djbA6 SER 70 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 2djbA6 SER 71 H 0.01 -0.00 0.12 -0.55 8.46 8.04 2djbA6 SER 71 HA 0.01 0.25 0.96 -0.75 4.49 4.95 2djbA6 SER 71 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.81 2djbA6 SER 71 HB3 0.01 -0.07 0.08 -0.04 3.93 3.91 2djbA6 GLY 72 H 0.01 -0.04 0.09 -0.55 8.43 7.94 2djbA6 GLY 72 HA2 0.01 0.05 0.18 -0.51 4.01 3.74 2djbA6 GLY 72 HA3 0.00 0.30 0.72 -0.51 4.01 4.53