============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 -3.750 5.157 -8.989 -99.200 -91.000 PHE 18 1.000 -16.110 2.876 -0.862 -99.200 -91.000 HIS 43 0.900 -19.189 5.094 -12.253 -99.200 -91.000 TYR 62 0.840 -1.366 -7.198 5.275 -99.200 -91.000 HIS 66 0.900 0.948 -13.413 7.019 -99.200 -91.000 HIS 67 0.900 4.885 -10.801 12.518 -99.200 -91.000 HIS 68 0.900 8.987 -17.079 15.039 -99.200 -91.000 HIS 69 0.900 13.332 -15.269 12.852 -99.200 -91.000 HIS 70 0.900 10.534 -19.462 4.850 -99.200 -91.000 HIS 71 0.900 8.742 -23.778 8.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA10 MET 20 HA 0.01 -0.01 0.22 -0.75 4.52 3.99 2kyiA10 MET 20 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 2kyiA10 MET 20 HB3 0.00 -0.09 0.10 -0.04 2.03 2.00 2kyiA10 MET 20 HG2 0.00 0.01 -0.02 -0.04 2.63 2.58 2kyiA10 MET 20 HG3 0.00 0.02 -0.25 -0.04 2.56 2.30 2kyiA10 MET 20 HE3 0.00 0.00 -0.03 -0.04 2.10 2.04 2kyiA10 ASP 21 H 0.01 0.18 0.01 -0.55 8.40 8.05 2kyiA10 ASP 21 HA 0.01 0.17 0.78 -0.75 4.63 4.84 2kyiA10 ASP 21 HB2 0.01 0.03 0.15 -0.04 2.71 2.85 2kyiA10 ASP 21 HB3 0.01 -0.01 0.06 -0.04 2.70 2.71 2kyiA10 ASN 22 H 0.01 0.23 -0.32 -0.55 8.53 7.90 2kyiA10 ASN 22 HA 0.01 0.22 0.86 -0.75 4.76 5.09 2kyiA10 ASN 22 HB2 0.01 0.02 -0.15 -0.04 2.88 2.71 2kyiA10 ASN 22 HB3 0.01 -0.01 -0.06 -0.04 2.79 2.69 2kyiA10 ASN 22 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 2kyiA10 ASN 22 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.69 2kyiA10 ARG 23 H 0.02 0.04 0.09 -0.55 8.46 8.05 2kyiA10 ARG 23 HA 0.02 0.09 0.37 -0.75 4.34 4.07 2kyiA10 ARG 23 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 2kyiA10 ARG 23 HB3 0.02 0.03 0.17 -0.04 1.80 1.98 2kyiA10 ARG 23 HG2 0.05 0.01 -0.29 -0.04 1.67 1.40 2kyiA10 ARG 23 HG3 0.04 -0.06 -0.04 -0.04 1.67 1.57 2kyiA10 ARG 23 HD2 0.02 0.00 -0.03 -0.04 3.22 3.18 2kyiA10 ARG 23 HD3 0.04 0.00 -0.13 -0.04 3.22 3.09 2kyiA10 GLN 24 H 0.03 0.46 0.49 -0.55 8.47 8.90 2kyiA10 GLN 24 HA 0.07 0.17 0.88 -0.75 4.36 4.73 2kyiA10 GLN 24 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 2kyiA10 GLN 24 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 2kyiA10 GLN 24 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.30 2kyiA10 GLN 24 HG3 0.02 0.18 -0.10 -0.04 2.39 2.45 2kyiA10 GLN 24 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2kyiA10 GLN 24 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2kyiA10 PHE 25 H 0.15 0.20 0.18 -0.55 8.34 8.32 2kyiA10 PHE 25 HA 0.00 0.23 1.16 -0.75 4.62 5.26 2kyiA10 PHE 25 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 2kyiA10 PHE 25 HB3 0.01 -0.02 0.11 -0.04 3.06 3.11 2kyiA10 PHE 25 HD2 0.01 0.00 -0.20 -0.04 7.28 7.05 2kyiA10 PHE 25 HE2 0.01 -0.02 -0.22 -0.04 7.38 7.12 2kyiA10 PHE 25 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.12 2kyiA10 LEU 26 H -0.36 0.83 0.33 -0.55 8.37 8.63 2kyiA10 LEU 26 HA -0.30 0.16 0.97 -0.75 4.35 4.43 2kyiA10 LEU 26 HB2 -0.12 0.01 -0.11 -0.04 1.64 1.38 2kyiA10 LEU 26 HB3 -0.16 -0.02 0.10 -0.04 1.64 1.51 2kyiA10 LEU 26 HG -0.13 -0.02 -0.32 -0.04 1.64 1.13 2kyiA10 LEU 26 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.77 2kyiA10 LEU 26 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2kyiA10 SER 27 H -0.31 0.24 0.11 -0.55 8.46 7.95 2kyiA10 SER 27 HA -0.25 0.21 1.03 -0.75 4.49 4.72 2kyiA10 SER 27 HB2 -0.30 0.02 -0.10 -0.04 3.95 3.52 2kyiA10 SER 27 HB3 -0.10 0.00 0.12 -0.04 3.93 3.92 2kyiA10 LEU 28 H -0.08 0.68 0.21 -0.55 8.37 8.64 2kyiA10 LEU 28 HA -0.03 0.17 0.94 -0.75 4.35 4.67 2kyiA10 LEU 28 HB2 -0.03 0.00 -0.06 -0.04 1.64 1.51 2kyiA10 LEU 28 HB3 -0.01 0.02 0.14 -0.04 1.64 1.74 2kyiA10 LEU 28 HG 0.01 -0.03 -0.31 -0.04 1.64 1.27 2kyiA10 LEU 28 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2kyiA10 LEU 28 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2kyiA10 THR 29 H -0.00 0.24 0.04 -0.55 8.28 8.01 2kyiA10 THR 29 HA 0.01 0.13 0.83 -0.75 4.39 4.60 2kyiA10 THR 29 HB 0.01 0.02 0.15 -0.04 4.32 4.46 2kyiA10 THR 29 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2kyiA10 GLY 30 H 0.01 0.62 0.15 -0.55 8.43 8.67 2kyiA10 GLY 30 HA2 0.01 0.02 0.26 -0.51 4.01 3.78 2kyiA10 GLY 30 HA3 0.02 0.14 0.77 -0.51 4.01 4.43 2kyiA10 VAL 31 H 0.02 0.55 0.31 -0.55 8.24 8.57 2kyiA10 VAL 31 HA 0.03 0.06 0.55 -0.75 4.13 4.00 2kyiA10 VAL 31 HB 0.02 0.00 -0.06 -0.04 2.12 2.04 2kyiA10 VAL 31 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.72 2kyiA10 VAL 31 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 2kyiA10 SER 32 H 0.02 0.71 0.44 -0.55 8.46 9.09 2kyiA10 SER 32 HA 0.01 0.09 0.68 -0.75 4.49 4.53 2kyiA10 SER 32 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 2kyiA10 SER 32 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 2kyiA10 LYS 33 H 0.01 0.34 0.32 -0.55 8.42 8.54 2kyiA10 LYS 33 HA 0.02 0.20 0.80 -0.75 4.32 4.58 2kyiA10 LYS 33 HB2 0.01 -0.06 -0.06 -0.04 1.87 1.72 2kyiA10 LYS 33 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 2kyiA10 LYS 33 HG2 0.01 0.13 -0.11 -0.04 1.46 1.45 2kyiA10 LYS 33 HG3 0.01 -0.11 -0.47 -0.04 1.46 0.85 2kyiA10 LYS 33 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2kyiA10 LYS 33 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2kyiA10 LYS 33 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.87 2kyiA10 LYS 33 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 2kyiA10 VAL 34 H 0.02 0.23 0.14 -0.55 8.24 8.08 2kyiA10 VAL 34 HA 0.04 0.21 1.11 -0.75 4.13 4.73 2kyiA10 VAL 34 HB 0.10 0.05 -0.03 -0.04 2.12 2.20 2kyiA10 VAL 34 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2kyiA10 VAL 34 HG23 0.03 0.00 0.07 -0.04 0.95 1.01 2kyiA10 GLN 35 H 0.02 0.68 0.28 -0.55 8.47 8.91 2kyiA10 GLN 35 HA 0.01 0.12 0.62 -0.75 4.36 4.36 2kyiA10 GLN 35 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 2kyiA10 GLN 35 HB3 0.00 0.01 0.00 -0.04 2.02 1.99 2kyiA10 GLN 35 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.27 2kyiA10 GLN 35 HG3 -0.00 -0.02 -0.14 -0.04 2.39 2.18 2kyiA10 GLN 35 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.83 2kyiA10 GLN 35 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 2kyiA10 SER 36 H 0.04 0.25 0.23 -0.55 8.46 8.44 2kyiA10 SER 36 HA 0.06 0.19 0.68 -0.75 4.49 4.66 2kyiA10 SER 36 HB2 0.02 0.09 -0.21 -0.04 3.95 3.81 2kyiA10 SER 36 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.80 2kyiA10 PHE 37 H 0.14 0.23 0.08 -0.55 8.34 8.24 2kyiA10 PHE 37 HA -0.01 0.13 1.04 -0.75 4.62 5.03 2kyiA10 PHE 37 HB2 -0.01 -0.00 -0.15 -0.04 3.15 2.95 2kyiA10 PHE 37 HB3 -0.01 0.01 0.15 -0.04 3.06 3.17 2kyiA10 PHE 37 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.10 2kyiA10 PHE 37 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 2kyiA10 PHE 37 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 2kyiA10 ASP 38 H -0.23 0.60 0.24 -0.55 8.40 8.46 2kyiA10 ASP 38 HA -0.02 0.25 0.92 -0.75 4.63 5.02 2kyiA10 ASP 38 HB2 -0.08 0.22 0.19 -0.04 2.71 3.00 2kyiA10 ASP 38 HB3 -0.05 -0.15 0.06 -0.04 2.70 2.51 2kyiA10 PRO 39 HA -0.14 0.14 0.34 -0.51 4.44 4.26 2kyiA10 PRO 39 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 2kyiA10 PRO 39 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2kyiA10 PRO 39 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 2kyiA10 PRO 39 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 2kyiA10 PRO 39 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 2kyiA10 PRO 39 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 2kyiA10 LYS 40 H -0.08 0.03 -0.60 -0.55 8.42 7.21 2kyiA10 LYS 40 HA -0.06 0.20 0.70 -0.75 4.32 4.41 2kyiA10 LYS 40 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.79 2kyiA10 LYS 40 HB3 -0.03 0.13 0.30 -0.04 1.79 2.14 2kyiA10 LYS 40 HG2 -0.03 0.01 0.08 -0.04 1.46 1.48 2kyiA10 LYS 40 HG3 -0.03 -0.13 -0.19 -0.04 1.46 1.06 2kyiA10 LYS 40 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2kyiA10 LYS 40 HD3 -0.02 0.06 0.06 -0.04 1.68 1.74 2kyiA10 LYS 40 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2kyiA10 LYS 40 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2kyiA10 GLU 41 H -0.13 0.35 -0.31 -0.55 8.60 7.95 2kyiA10 GLU 41 HA -0.07 0.55 0.75 -0.75 4.29 4.76 2kyiA10 GLU 41 HB2 -0.04 0.13 -0.25 -0.04 2.09 1.89 2kyiA10 GLU 41 HB3 -0.05 -0.12 -0.01 -0.04 1.99 1.76 2kyiA10 GLU 41 HG2 -0.04 -0.08 -0.32 -0.04 2.34 1.86 2kyiA10 GLU 41 HG3 -0.04 0.06 -0.13 -0.04 2.34 2.18 2kyiA10 ILE 42 H -0.10 0.49 0.22 -0.55 8.25 8.32 2kyiA10 ILE 42 HA -0.14 0.15 1.09 -0.75 4.18 4.52 2kyiA10 ILE 42 HB -0.09 -0.04 0.13 -0.04 1.89 1.85 2kyiA10 ILE 42 HG12 -0.25 -0.03 -0.15 -0.04 1.49 1.03 2kyiA10 ILE 42 HG13 -0.21 0.02 -0.09 -0.04 1.21 0.88 2kyiA10 ILE 42 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 2kyiA10 ILE 42 HD13 -0.83 -0.01 -0.03 -0.04 0.88 -0.03 2kyiA10 LEU 43 H -0.02 0.58 0.24 -0.55 8.37 8.63 2kyiA10 LEU 43 HA -0.03 0.35 1.03 -0.75 4.35 4.94 2kyiA10 LEU 43 HB2 0.00 -0.22 0.28 -0.04 1.64 1.66 2kyiA10 LEU 43 HB3 -0.02 0.03 0.00 -0.04 1.64 1.61 2kyiA10 LEU 43 HG -0.02 0.00 -0.20 -0.04 1.64 1.38 2kyiA10 LEU 43 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 2kyiA10 LEU 43 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.70 2kyiA10 LEU 44 H -0.01 0.69 0.31 -0.55 8.37 8.81 2kyiA10 LEU 44 HA 0.02 0.20 1.05 -0.75 4.35 4.86 2kyiA10 LEU 44 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 2kyiA10 LEU 44 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 2kyiA10 LEU 44 HG 0.00 0.00 -0.17 -0.04 1.64 1.43 2kyiA10 LEU 44 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2kyiA10 LEU 44 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 2kyiA10 GLU 45 H 0.01 0.82 0.37 -0.55 8.60 9.25 2kyiA10 GLU 45 HA -0.02 0.18 1.04 -0.75 4.29 4.75 2kyiA10 GLU 45 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.04 2kyiA10 GLU 45 HB3 0.01 -0.17 0.22 -0.04 1.99 2.01 2kyiA10 GLU 45 HG2 0.00 0.12 -0.03 -0.04 2.34 2.39 2kyiA10 GLU 45 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2kyiA10 THR 46 H 0.01 0.64 0.24 -0.55 8.28 8.62 2kyiA10 THR 46 HA 0.04 0.16 0.89 -0.75 4.39 4.72 2kyiA10 THR 46 HB 0.07 -0.02 -0.21 -0.04 4.32 4.12 2kyiA10 THR 46 HG23 0.22 0.03 -0.31 -0.04 1.22 1.12 2kyiA10 ILE 47 H 0.08 0.16 0.07 -0.55 8.25 8.01 2kyiA10 ILE 47 HA 0.03 0.02 0.35 -0.75 4.18 3.83 2kyiA10 ILE 47 HB 0.08 0.00 0.15 -0.04 1.89 2.08 2kyiA10 ILE 47 HG12 0.02 0.04 0.09 -0.04 1.49 1.60 2kyiA10 ILE 47 HG13 0.05 -0.05 0.12 -0.04 1.21 1.29 2kyiA10 ILE 47 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 2kyiA10 ILE 47 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 2kyiA10 GLN 48 H 0.02 0.13 0.29 -0.55 8.47 8.36 2kyiA10 GLN 48 HA 0.01 -0.01 0.35 -0.75 4.36 3.96 2kyiA10 GLN 48 HB2 -0.03 -0.06 -0.06 -0.04 2.15 1.95 2kyiA10 GLN 48 HB3 -0.05 0.12 0.03 -0.04 2.02 2.09 2kyiA10 GLN 48 HG2 0.01 0.00 0.18 -0.04 2.40 2.55 2kyiA10 GLN 48 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.41 2kyiA10 GLN 48 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 2kyiA10 GLN 48 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 2kyiA10 GLY 49 H 0.05 0.50 -0.61 -0.55 8.43 7.83 2kyiA10 GLY 49 HA2 -0.02 0.14 0.71 -0.51 4.01 4.33 2kyiA10 GLY 49 HA3 0.03 0.08 0.11 -0.51 4.01 3.72 2kyiA10 VAL 50 H -0.40 0.28 0.15 -0.55 8.24 7.72 2kyiA10 VAL 50 HA -0.10 0.19 1.08 -0.75 4.13 4.55 2kyiA10 VAL 50 HB -0.15 -0.00 0.02 -0.04 2.12 1.94 2kyiA10 VAL 50 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.61 2kyiA10 VAL 50 HG23 -0.07 -0.00 -0.24 -0.04 0.95 0.60 2kyiA10 LEU 51 H -0.06 0.81 0.35 -0.55 8.37 8.92 2kyiA10 LEU 51 HA -0.07 0.22 1.03 -0.75 4.35 4.77 2kyiA10 LEU 51 HB2 0.16 -0.01 -0.05 -0.04 1.64 1.71 2kyiA10 LEU 51 HB3 0.03 -0.05 0.14 -0.04 1.64 1.73 2kyiA10 LEU 51 HG 0.03 -0.02 -0.40 -0.04 1.64 1.21 2kyiA10 LEU 51 HD13 0.16 0.02 -0.24 -0.04 0.93 0.83 2kyiA10 LEU 51 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2kyiA10 SER 52 H -0.03 0.84 0.28 -0.55 8.46 9.01 2kyiA10 SER 52 HA -0.03 0.18 0.93 -0.75 4.49 4.82 2kyiA10 SER 52 HB2 -0.02 -0.01 0.25 -0.04 3.95 4.13 2kyiA10 SER 52 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.82 2kyiA10 ILE 53 H -0.04 0.71 0.27 -0.55 8.25 8.65 2kyiA10 ILE 53 HA -0.02 0.11 0.85 -0.75 4.18 4.37 2kyiA10 ILE 53 HB -0.06 -0.15 0.19 -0.04 1.89 1.83 2kyiA10 ILE 53 HG12 -0.02 -0.00 -0.12 -0.04 1.49 1.31 2kyiA10 ILE 53 HG13 -0.02 0.12 -0.05 -0.04 1.21 1.21 2kyiA10 ILE 53 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 2kyiA10 ILE 53 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 2kyiA10 LYS 54 H -0.02 0.66 0.41 -0.55 8.42 8.91 2kyiA10 LYS 54 HA -0.04 0.36 0.99 -0.75 4.32 4.88 2kyiA10 LYS 54 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 2kyiA10 LYS 54 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2kyiA10 LYS 54 HG2 -0.02 -0.00 -0.28 -0.04 1.46 1.12 2kyiA10 LYS 54 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.31 2kyiA10 LYS 54 HD2 -0.03 0.16 -0.00 -0.04 1.69 1.77 2kyiA10 LYS 54 HD3 -0.03 -0.07 -0.12 -0.04 1.68 1.42 2kyiA10 LYS 54 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2kyiA10 LYS 54 HE3 -0.02 0.04 0.11 -0.04 2.99 3.07 2kyiA10 GLY 55 H -0.03 0.57 0.29 -0.55 8.43 8.71 2kyiA10 GLY 55 HA2 -0.02 0.01 0.45 -0.51 4.01 3.94 2kyiA10 GLY 55 HA3 -0.02 0.10 0.67 -0.51 4.01 4.25 2kyiA10 GLU 56 H -0.01 0.81 0.25 -0.55 8.60 9.09 2kyiA10 GLU 56 HA -0.02 0.16 0.86 -0.75 4.29 4.54 2kyiA10 GLU 56 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 2kyiA10 GLU 56 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.01 2kyiA10 GLU 56 HG2 -0.01 0.11 -0.03 -0.04 2.34 2.36 2kyiA10 GLU 56 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.09 2kyiA10 LYS 57 H -0.02 0.21 0.16 -0.55 8.42 8.22 2kyiA10 LYS 57 HA -0.01 0.02 0.35 -0.75 4.32 3.93 2kyiA10 LYS 57 HB2 0.00 0.06 0.04 -0.04 1.87 1.93 2kyiA10 LYS 57 HB3 0.01 0.02 0.24 -0.04 1.79 2.02 2kyiA10 LYS 57 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2kyiA10 LYS 57 HG3 -0.00 -0.07 -0.14 -0.04 1.46 1.21 2kyiA10 LYS 57 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2kyiA10 LYS 57 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2kyiA10 LYS 57 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2kyiA10 LYS 57 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2kyiA10 LEU 58 H -0.06 0.47 -0.12 -0.55 8.37 8.12 2kyiA10 LEU 58 HA -0.02 0.11 0.27 -0.75 4.35 3.95 2kyiA10 LEU 58 HB2 -0.16 0.01 -0.09 -0.04 1.64 1.36 2kyiA10 LEU 58 HB3 -0.13 -0.02 -0.09 -0.04 1.64 1.36 2kyiA10 LEU 58 HG -0.05 0.01 -0.38 -0.04 1.64 1.18 2kyiA10 LEU 58 HD13 -0.05 0.04 -0.64 -0.04 0.93 0.24 2kyiA10 LEU 58 HD23 -0.11 -0.01 -0.39 -0.04 0.89 0.34 2kyiA10 GLY 59 H 0.02 0.80 0.37 -0.55 8.43 9.08 2kyiA10 GLY 59 HA2 0.06 -0.04 0.42 -0.51 4.01 3.94 2kyiA10 GLY 59 HA3 0.05 0.05 0.34 -0.51 4.01 3.93 2kyiA10 ILE 60 H 0.13 0.19 0.07 -0.55 8.25 8.08 2kyiA10 ILE 60 HA 0.10 0.20 0.66 -0.75 4.18 4.38 2kyiA10 ILE 60 HB 0.11 0.08 0.00 -0.04 1.89 2.04 2kyiA10 ILE 60 HG12 0.08 -0.24 -0.09 -0.04 1.49 1.20 2kyiA10 ILE 60 HG13 0.10 0.26 0.02 -0.04 1.21 1.55 2kyiA10 ILE 60 HG23 0.26 0.00 0.06 -0.04 0.93 1.21 2kyiA10 ILE 60 HD13 0.10 -0.00 -0.06 -0.04 0.88 0.88 2kyiA10 LYS 61 H 0.06 0.23 -0.09 -0.55 8.42 8.07 2kyiA10 LYS 61 HA -0.06 0.03 0.57 -0.75 4.32 4.11 2kyiA10 LYS 61 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 2kyiA10 LYS 61 HB3 0.05 0.03 0.02 -0.04 1.79 1.85 2kyiA10 LYS 61 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2kyiA10 LYS 61 HG3 0.04 -0.06 -0.05 -0.04 1.46 1.35 2kyiA10 LYS 61 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 2kyiA10 LYS 61 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2kyiA10 LYS 61 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 2kyiA10 LYS 61 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2kyiA10 HIS 62 H -0.21 0.16 0.22 -0.55 8.41 8.04 2kyiA10 HIS 62 HA 0.01 -0.05 0.37 -0.75 4.63 4.20 2kyiA10 HIS 62 HB2 0.01 0.14 -0.10 -0.04 3.26 3.28 2kyiA10 HIS 62 HB3 0.01 0.03 0.08 -0.04 3.20 3.27 2kyiA10 HIS 62 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 2kyiA10 HIS 62 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2kyiA10 LEU 63 H 0.05 0.02 -0.02 -0.55 8.37 7.87 2kyiA10 LEU 63 HA 0.07 0.12 0.46 -0.75 4.35 4.24 2kyiA10 LEU 63 HB2 0.08 0.05 -0.51 -0.04 1.64 1.22 2kyiA10 LEU 63 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 2kyiA10 LEU 63 HG 0.07 0.08 0.10 -0.04 1.64 1.85 2kyiA10 LEU 63 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 2kyiA10 LEU 63 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2kyiA10 ASP 64 H 0.05 0.11 0.08 -0.55 8.40 8.09 2kyiA10 ASP 64 HA 0.02 0.04 0.30 -0.75 4.63 4.24 2kyiA10 ASP 64 HB2 0.02 0.27 -0.28 -0.04 2.71 2.67 2kyiA10 ASP 64 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.68 2kyiA10 LEU 65 H 0.01 0.11 0.06 -0.55 8.37 8.01 2kyiA10 LEU 65 HA 0.03 0.11 0.65 -0.75 4.35 4.39 2kyiA10 LEU 65 HB2 0.02 -0.07 0.04 -0.04 1.64 1.60 2kyiA10 LEU 65 HB3 0.01 0.02 0.19 -0.04 1.64 1.82 2kyiA10 LEU 65 HG 0.02 0.06 -0.17 -0.04 1.64 1.50 2kyiA10 LEU 65 HD13 0.02 0.02 -0.32 -0.04 0.93 0.61 2kyiA10 LEU 65 HD23 0.01 0.04 0.05 -0.04 0.89 0.95 2kyiA10 LYS 66 H 0.03 0.46 -0.07 -0.55 8.42 8.29 2kyiA10 LYS 66 HA 0.02 0.07 0.43 -0.75 4.32 4.08 2kyiA10 LYS 66 HB2 0.03 0.21 0.10 -0.04 1.87 2.17 2kyiA10 LYS 66 HB3 0.03 -0.08 0.18 -0.04 1.79 1.89 2kyiA10 LYS 66 HG2 0.02 -0.00 -0.18 -0.04 1.46 1.25 2kyiA10 LYS 66 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.43 2kyiA10 LYS 66 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 2kyiA10 LYS 66 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2kyiA10 LYS 66 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2kyiA10 LYS 66 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kyiA10 ALA 67 H 0.02 0.15 -0.08 -0.55 8.40 7.94 2kyiA10 ALA 67 HA 0.01 0.13 0.44 -0.75 4.34 4.17 2kyiA10 ALA 67 HB3 0.01 0.05 0.02 -0.04 1.41 1.46 2kyiA10 GLY 68 H 0.02 0.31 -0.02 -0.55 8.43 8.19 2kyiA10 GLY 68 HA2 0.02 0.21 0.38 -0.51 4.01 4.11 2kyiA10 GLY 68 HA3 0.02 0.14 0.47 -0.51 4.01 4.13 2kyiA10 GLN 69 H 0.02 0.50 -0.47 -0.55 8.47 7.97 2kyiA10 GLN 69 HA 0.02 0.17 0.70 -0.75 4.36 4.49 2kyiA10 GLN 69 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 2kyiA10 GLN 69 HB3 0.04 0.02 -0.07 -0.04 2.02 1.97 2kyiA10 GLN 69 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 2kyiA10 GLN 69 HG3 0.02 0.09 0.08 -0.04 2.39 2.53 2kyiA10 GLN 69 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.87 2kyiA10 GLN 69 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 2kyiA10 VAL 70 H 0.01 0.77 0.40 -0.55 8.24 8.87 2kyiA10 VAL 70 HA 0.04 0.19 0.79 -0.75 4.13 4.39 2kyiA10 VAL 70 HB 0.01 -0.03 0.11 -0.04 2.12 2.18 2kyiA10 VAL 70 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 2kyiA10 VAL 70 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 2kyiA10 GLU 71 H 0.06 0.23 0.04 -0.55 8.60 8.38 2kyiA10 GLU 71 HA -0.11 0.35 1.17 -0.75 4.29 4.94 2kyiA10 GLU 71 HB2 0.20 -0.00 0.06 -0.04 2.09 2.30 2kyiA10 GLU 71 HB3 0.28 0.06 -0.05 -0.04 1.99 2.23 2kyiA10 GLU 71 HG2 0.01 -0.03 -0.17 -0.04 2.34 2.11 2kyiA10 GLU 71 HG3 0.07 -0.10 -0.40 -0.04 2.34 1.87 2kyiA10 VAL 72 H -0.14 0.59 0.32 -0.55 8.24 8.45 2kyiA10 VAL 72 HA 0.11 0.24 0.95 -0.75 4.13 4.67 2kyiA10 VAL 72 HB 0.01 0.04 -0.25 -0.04 2.12 1.88 2kyiA10 VAL 72 HG13 0.03 -0.03 -0.33 -0.04 0.97 0.61 2kyiA10 VAL 72 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.72 2kyiA10 GLU 73 H 0.12 0.78 0.30 -0.55 8.60 9.25 2kyiA10 GLU 73 HA 0.16 0.23 1.10 -0.75 4.29 5.03 2kyiA10 GLU 73 HB2 0.13 0.03 0.00 -0.04 2.09 2.22 2kyiA10 GLU 73 HB3 0.43 -0.04 -0.03 -0.04 1.99 2.31 2kyiA10 GLU 73 HG2 0.07 -0.02 -0.04 -0.04 2.34 2.31 2kyiA10 GLU 73 HG3 0.15 0.08 0.13 -0.04 2.34 2.65 2kyiA10 GLY 74 H 0.07 0.79 0.38 -0.55 8.43 9.12 2kyiA10 GLY 74 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 2kyiA10 GLY 74 HA3 0.02 0.23 0.53 -0.51 4.01 4.27 2kyiA10 LEU 75 H 0.00 0.60 0.20 -0.55 8.37 8.62 2kyiA10 LEU 75 HA 0.01 0.18 0.60 -0.75 4.35 4.39 2kyiA10 LEU 75 HB2 -0.00 -0.09 0.30 -0.04 1.64 1.81 2kyiA10 LEU 75 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 2kyiA10 LEU 75 HG 0.01 0.01 0.05 -0.04 1.64 1.66 2kyiA10 LEU 75 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2kyiA10 LEU 75 HD23 0.01 0.01 -0.17 -0.04 0.89 0.69 2kyiA10 ILE 76 H 0.00 0.36 0.10 -0.55 8.25 8.16 2kyiA10 ILE 76 HA -0.02 0.00 0.60 -0.75 4.18 4.02 2kyiA10 ILE 76 HB -0.02 0.04 -0.11 -0.04 1.89 1.77 2kyiA10 ILE 76 HG12 0.00 0.04 0.12 -0.04 1.49 1.61 2kyiA10 ILE 76 HG13 -0.00 0.05 0.04 -0.04 1.21 1.25 2kyiA10 ILE 76 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2kyiA10 ILE 76 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 2kyiA10 ASP 77 H -0.01 0.35 0.55 -0.55 8.40 8.73 2kyiA10 ASP 77 HA -0.00 0.14 0.66 -0.75 4.63 4.67 2kyiA10 ASP 77 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.62 2kyiA10 ASP 77 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 2kyiA10 ALA 78 H -0.01 0.49 0.20 -0.55 8.40 8.53 2kyiA10 ALA 78 HA -0.00 0.15 0.68 -0.75 4.34 4.40 2kyiA10 ALA 78 HB3 -0.00 0.02 -0.13 -0.04 1.41 1.26 2kyiA10 LEU 79 H 0.00 0.23 0.12 -0.55 8.37 8.17 2kyiA10 LEU 79 HA 0.00 0.18 1.05 -0.75 4.35 4.82 2kyiA10 LEU 79 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 2kyiA10 LEU 79 HB3 0.02 0.01 -0.04 -0.04 1.64 1.58 2kyiA10 LEU 79 HG -0.01 -0.02 -0.22 -0.04 1.64 1.36 2kyiA10 LEU 79 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2kyiA10 LEU 79 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.76 2kyiA10 VAL 80 H 0.01 0.83 0.25 -0.55 8.24 8.78 2kyiA10 VAL 80 HA 0.04 0.16 0.92 -0.75 4.13 4.49 2kyiA10 VAL 80 HB -0.00 -0.00 0.17 -0.04 2.12 2.24 2kyiA10 VAL 80 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 2kyiA10 VAL 80 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 2kyiA10 TYR 81 H 0.13 0.26 0.11 -0.55 8.29 8.24 2kyiA10 TYR 81 HA -0.00 0.28 1.06 -0.75 4.56 5.14 2kyiA10 TYR 81 HB2 -0.00 -0.05 -0.04 -0.04 3.06 2.93 2kyiA10 TYR 81 HB3 -0.00 -0.02 0.11 -0.04 2.98 3.03 2kyiA10 TYR 81 HD2 -0.00 -0.08 -0.41 -0.04 7.15 6.62 2kyiA10 TYR 81 HE2 0.02 -0.03 -0.16 -0.04 6.85 6.65 2kyiA10 PRO 82 HA 0.01 0.00 0.38 -0.51 4.44 4.32 2kyiA10 PRO 82 HB2 -0.12 -0.00 0.16 -0.04 2.28 2.27 2kyiA10 PRO 82 HB3 -0.05 0.03 0.04 -0.04 2.02 2.01 2kyiA10 PRO 82 HG2 -0.16 -0.01 0.08 -0.04 2.03 1.90 2kyiA10 PRO 82 HG3 -0.08 0.02 0.02 -0.04 2.03 1.95 2kyiA10 PRO 82 HD2 -0.49 0.42 0.33 -0.04 3.68 3.89 2kyiA10 PRO 82 HD3 -0.13 0.16 0.07 -0.04 3.65 3.71 2kyiA10 LEU 83 H 0.09 0.12 0.30 -0.55 8.37 8.33 2kyiA10 LEU 83 HA 0.15 0.05 0.48 -0.75 4.35 4.28 2kyiA10 LEU 83 HB2 0.15 0.00 0.06 -0.04 1.64 1.81 2kyiA10 LEU 83 HB3 0.08 0.05 0.18 -0.04 1.64 1.91 2kyiA10 LEU 83 HG 0.21 -0.01 0.15 -0.04 1.64 1.95 2kyiA10 LEU 83 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2kyiA10 LEU 83 HD23 0.05 -0.02 0.13 -0.04 0.89 1.01 2kyiA10 GLU 84 H -0.09 0.29 0.30 -0.55 8.60 8.55 2kyiA10 GLU 84 HA -0.31 0.11 0.70 -0.75 4.29 4.04 2kyiA10 GLU 84 HB2 -0.05 0.10 -0.28 -0.04 2.09 1.82 2kyiA10 GLU 84 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.95 2kyiA10 GLU 84 HG2 -0.10 0.07 0.08 -0.04 2.34 2.36 2kyiA10 GLU 84 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.27 2kyiA10 HIS 85 H -0.12 0.14 0.14 -0.55 8.41 8.03 2kyiA10 HIS 85 HA -0.06 0.01 0.31 -0.75 4.63 4.14 2kyiA10 HIS 85 HB2 0.00 -0.01 0.18 -0.04 3.26 3.39 2kyiA10 HIS 85 HB3 -0.00 -0.01 0.03 -0.04 3.20 3.18 2kyiA10 HIS 85 HD2 0.07 0.01 -0.14 -0.04 6.97 6.87 2kyiA10 HIS 85 HE1 0.03 -0.06 -0.03 -0.04 7.75 7.64 2kyiA10 HIS 86 H -0.37 0.03 -0.35 -0.55 8.41 7.18 2kyiA10 HIS 86 HA 0.07 0.22 0.85 -0.75 4.63 5.01 2kyiA10 HIS 86 HB2 -0.01 -0.04 -0.02 -0.04 3.26 3.14 2kyiA10 HIS 86 HB3 -0.07 0.13 -0.18 -0.04 3.20 3.04 2kyiA10 HIS 86 HD2 -0.10 0.00 -0.26 -0.04 6.97 6.57 2kyiA10 HIS 86 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.60 2kyiA10 HIS 87 H 0.18 0.19 -0.14 -0.55 8.41 8.09 2kyiA10 HIS 87 HA 0.00 0.08 0.31 -0.75 4.63 4.27 2kyiA10 HIS 87 HB2 0.03 0.26 -0.02 -0.04 3.26 3.49 2kyiA10 HIS 87 HB3 0.05 -0.25 -0.00 -0.04 3.20 2.96 2kyiA10 HIS 87 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 2kyiA10 HIS 87 HE1 0.09 -0.03 -0.01 -0.04 7.75 7.76 2kyiA10 HIS 88 H 0.18 0.09 0.00 -0.55 8.41 8.13 2kyiA10 HIS 88 HA 0.01 0.16 0.53 -0.75 4.63 4.57 2kyiA10 HIS 88 HB2 -0.04 -0.04 0.10 -0.04 3.26 3.25 2kyiA10 HIS 88 HB3 0.00 0.02 0.03 -0.04 3.20 3.20 2kyiA10 HIS 88 HD2 -0.05 -0.03 0.14 -0.04 6.97 6.99 2kyiA10 HIS 88 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.52 2kyiA10 HIS 89 H 0.24 0.05 0.22 -0.55 8.41 8.38 2kyiA10 HIS 89 HA 0.00 0.15 0.48 -0.75 4.63 4.51 2kyiA10 HIS 89 HB2 -0.01 0.09 -0.22 -0.04 3.26 3.08 2kyiA10 HIS 89 HB3 -0.09 -0.03 -0.07 -0.04 3.20 2.98 2kyiA10 HIS 89 HD2 -0.36 -0.02 -0.06 -0.04 6.97 6.48 2kyiA10 HIS 89 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.71 2kyiA10 HIS 90 H 0.25 0.06 0.12 -0.55 8.41 8.29 2kyiA10 HIS 90 HA 0.10 0.27 0.26 -0.75 4.63 4.51 2kyiA10 HIS 90 HB2 0.14 -0.02 0.03 -0.04 3.26 3.37 2kyiA10 HIS 90 HB3 0.10 0.04 0.07 -0.04 3.20 3.37 2kyiA10 HIS 90 HD2 0.04 0.01 0.13 -0.04 6.97 7.10 2kyiA10 HIS 90 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76