============================================================================= 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 -3.494 9.044 -8.632 -99.200 -91.000 PHE 18 1.000 -14.954 2.505 -2.202 -99.200 -91.000 HIS 43 0.900 -21.382 2.328 -7.280 -99.200 -91.000 TYR 62 0.840 -0.971 -6.474 3.698 -99.200 -91.000 HIS 66 0.900 1.669 -13.163 5.399 -99.200 -91.000 HIS 67 0.900 7.850 -18.852 10.781 -99.200 -91.000 HIS 68 0.900 2.341 -13.586 14.163 -99.200 -91.000 HIS 69 0.900 9.883 -18.710 17.019 -99.200 -91.000 HIS 70 0.900 8.384 -10.874 16.252 -99.200 -91.000 HIS 71 0.900 14.951 -14.737 15.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA13 MET 20 HA 0.00 -0.03 0.14 -0.75 4.52 3.88 2kyiA13 MET 20 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 2kyiA13 MET 20 HB3 0.01 -0.02 0.01 -0.04 2.03 1.99 2kyiA13 MET 20 HG2 0.01 0.00 0.03 -0.04 2.63 2.63 2kyiA13 MET 20 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 2kyiA13 MET 20 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2kyiA13 ASP 21 H 0.01 0.26 0.05 -0.55 8.40 8.18 2kyiA13 ASP 21 HA 0.03 0.05 0.72 -0.75 4.63 4.67 2kyiA13 ASP 21 HB2 0.03 0.02 0.05 -0.04 2.71 2.78 2kyiA13 ASP 21 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 2kyiA13 ASN 22 H 0.00 0.10 0.27 -0.55 8.53 8.36 2kyiA13 ASN 22 HA 0.00 0.10 0.50 -0.75 4.76 4.61 2kyiA13 ASN 22 HB2 -0.00 0.10 -0.30 -0.04 2.88 2.64 2kyiA13 ASN 22 HB3 -0.01 -0.04 -0.10 -0.04 2.79 2.60 2kyiA13 ASN 22 HD21 -0.02 -0.04 -0.27 -0.04 7.03 6.65 2kyiA13 ASN 22 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.64 2kyiA13 ARG 23 H -0.03 0.08 0.19 -0.55 8.46 8.15 2kyiA13 ARG 23 HA -0.08 0.07 0.54 -0.75 4.34 4.12 2kyiA13 ARG 23 HB2 -0.19 -0.01 -0.12 -0.04 1.90 1.54 2kyiA13 ARG 23 HB3 -0.09 -0.01 0.00 -0.04 1.80 1.67 2kyiA13 ARG 23 HG2 -0.05 -0.08 0.21 -0.04 1.67 1.72 2kyiA13 ARG 23 HG3 -0.18 -0.00 -0.06 -0.04 1.67 1.38 2kyiA13 ARG 23 HD2 -0.05 0.02 0.05 -0.04 3.22 3.20 2kyiA13 ARG 23 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2kyiA13 GLN 24 H -0.13 0.76 0.47 -0.55 8.47 9.03 2kyiA13 GLN 24 HA 0.01 0.17 0.93 -0.75 4.36 4.72 2kyiA13 GLN 24 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 2kyiA13 GLN 24 HB3 0.03 0.00 0.01 -0.04 2.02 2.03 2kyiA13 GLN 24 HG2 0.02 0.02 -0.14 -0.04 2.40 2.26 2kyiA13 GLN 24 HG3 -0.02 0.17 -0.08 -0.04 2.39 2.43 2kyiA13 GLN 24 HE21 -0.00 0.15 0.03 -0.04 6.97 7.12 2kyiA13 GLN 24 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 2kyiA13 PHE 25 H 0.28 0.18 0.15 -0.55 8.34 8.40 2kyiA13 PHE 25 HA 0.01 0.21 0.95 -0.75 4.62 5.04 2kyiA13 PHE 25 HB2 0.01 -0.02 0.16 -0.04 3.15 3.26 2kyiA13 PHE 25 HB3 0.01 0.01 -0.08 -0.04 3.06 2.96 2kyiA13 PHE 25 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2kyiA13 PHE 25 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 2kyiA13 PHE 25 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2kyiA13 LEU 26 H 0.05 0.87 0.31 -0.55 8.37 9.06 2kyiA13 LEU 26 HA 0.07 0.13 0.91 -0.75 4.35 4.71 2kyiA13 LEU 26 HB2 0.02 -0.00 -0.05 -0.04 1.64 1.56 2kyiA13 LEU 26 HB3 0.02 -0.01 0.15 -0.04 1.64 1.76 2kyiA13 LEU 26 HG 0.03 -0.01 -0.27 -0.04 1.64 1.35 2kyiA13 LEU 26 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 2kyiA13 LEU 26 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2kyiA13 SER 27 H 0.06 0.25 0.15 -0.55 8.46 8.37 2kyiA13 SER 27 HA 0.06 0.26 1.18 -0.75 4.49 5.23 2kyiA13 SER 27 HB2 0.06 -0.02 -0.08 -0.04 3.95 3.87 2kyiA13 SER 27 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 2kyiA13 LEU 28 H 0.04 0.73 0.38 -0.55 8.37 8.97 2kyiA13 LEU 28 HA 0.04 0.15 0.85 -0.75 4.35 4.63 2kyiA13 LEU 28 HB2 0.04 0.02 -0.20 -0.04 1.64 1.45 2kyiA13 LEU 28 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 2kyiA13 LEU 28 HG 0.04 0.14 -0.05 -0.04 1.64 1.73 2kyiA13 LEU 28 HD13 0.08 -0.01 0.09 -0.04 0.93 1.05 2kyiA13 LEU 28 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 2kyiA13 THR 29 H 0.03 0.22 0.21 -0.55 8.28 8.20 2kyiA13 THR 29 HA 0.02 0.19 1.09 -0.75 4.39 4.94 2kyiA13 THR 29 HB 0.02 0.02 0.03 -0.04 4.32 4.35 2kyiA13 THR 29 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2kyiA13 GLY 30 H 0.02 0.30 0.16 -0.55 8.43 8.36 2kyiA13 GLY 30 HA2 0.02 0.04 0.33 -0.51 4.01 3.90 2kyiA13 GLY 30 HA3 0.03 0.15 0.79 -0.51 4.01 4.47 2kyiA13 VAL 31 H 0.02 0.61 0.20 -0.55 8.24 8.51 2kyiA13 VAL 31 HA 0.01 0.03 0.66 -0.75 4.13 4.08 2kyiA13 VAL 31 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 2kyiA13 VAL 31 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.55 2kyiA13 VAL 31 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 2kyiA13 SER 32 H 0.01 0.48 0.41 -0.55 8.46 8.82 2kyiA13 SER 32 HA 0.01 0.06 0.41 -0.75 4.49 4.22 2kyiA13 SER 32 HB2 0.01 -0.04 0.01 -0.04 3.95 3.90 2kyiA13 SER 32 HB3 0.01 0.10 0.10 -0.04 3.93 4.10 2kyiA13 LYS 33 H 0.01 0.45 0.16 -0.55 8.42 8.48 2kyiA13 LYS 33 HA 0.01 0.09 0.48 -0.75 4.32 4.14 2kyiA13 LYS 33 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 2kyiA13 LYS 33 HB3 0.00 0.15 -0.27 -0.04 1.79 1.64 2kyiA13 LYS 33 HG2 0.00 -0.05 -0.06 -0.04 1.46 1.31 2kyiA13 LYS 33 HG3 0.01 -0.01 -0.33 -0.04 1.46 1.09 2kyiA13 LYS 33 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.54 2kyiA13 LYS 33 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 2kyiA13 LYS 33 HE2 0.00 0.08 -0.20 -0.04 2.99 2.83 2kyiA13 LYS 33 HE3 0.00 -0.04 -0.13 -0.04 2.99 2.79 2kyiA13 VAL 34 H 0.02 0.20 0.09 -0.55 8.24 7.99 2kyiA13 VAL 34 HA 0.04 0.11 0.97 -0.75 4.13 4.50 2kyiA13 VAL 34 HB 0.05 0.02 0.05 -0.04 2.12 2.20 2kyiA13 VAL 34 HG13 0.18 -0.00 -0.33 -0.04 0.97 0.77 2kyiA13 VAL 34 HG23 0.06 -0.00 -0.14 -0.04 0.95 0.83 2kyiA13 GLN 35 H 0.02 0.51 0.30 -0.55 8.47 8.76 2kyiA13 GLN 35 HA 0.02 0.10 0.59 -0.75 4.36 4.31 2kyiA13 GLN 35 HB2 0.01 0.05 0.22 -0.04 2.15 2.38 2kyiA13 GLN 35 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2kyiA13 GLN 35 HG2 0.01 0.02 -0.01 -0.04 2.40 2.37 2kyiA13 GLN 35 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 2kyiA13 GLN 35 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 2kyiA13 GLN 35 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.60 2kyiA13 SER 36 H 0.03 0.24 0.18 -0.55 8.46 8.37 2kyiA13 SER 36 HA 0.06 0.20 0.85 -0.75 4.49 4.85 2kyiA13 SER 36 HB2 0.02 0.06 -0.03 -0.04 3.95 3.96 2kyiA13 SER 36 HB3 0.02 0.08 -0.09 -0.04 3.93 3.89 2kyiA13 PHE 37 H 0.17 0.24 0.04 -0.55 8.34 8.24 2kyiA13 PHE 37 HA 0.00 0.11 0.94 -0.75 4.62 4.92 2kyiA13 PHE 37 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.07 2kyiA13 PHE 37 HB3 0.02 0.02 0.15 -0.04 3.06 3.21 2kyiA13 PHE 37 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.09 2kyiA13 PHE 37 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.22 2kyiA13 PHE 37 HZ 0.02 -0.13 -0.09 -0.04 7.32 7.08 2kyiA13 ASP 38 H -0.27 0.31 0.01 -0.55 8.40 7.91 2kyiA13 ASP 38 HA -0.04 0.24 0.85 -0.75 4.63 4.93 2kyiA13 ASP 38 HB2 -0.03 0.03 -0.13 -0.04 2.71 2.54 2kyiA13 ASP 38 HB3 -0.08 0.22 0.14 -0.04 2.70 2.94 2kyiA13 PRO 39 HA -0.17 0.30 0.26 -0.51 4.44 4.32 2kyiA13 PRO 39 HB2 -0.04 -0.08 0.00 -0.04 2.28 2.11 2kyiA13 PRO 39 HB3 -0.03 0.09 -0.03 -0.04 2.02 2.01 2kyiA13 PRO 39 HG2 -0.03 0.03 0.02 -0.04 2.03 2.02 2kyiA13 PRO 39 HG3 0.00 0.08 0.03 -0.04 2.03 2.11 2kyiA13 PRO 39 HD2 -0.02 0.12 0.22 -0.04 3.68 3.95 2kyiA13 PRO 39 HD3 0.01 0.20 0.09 -0.04 3.65 3.91 2kyiA13 LYS 40 H -0.08 0.02 -0.63 -0.55 8.42 7.17 2kyiA13 LYS 40 HA -0.06 0.30 0.76 -0.75 4.32 4.56 2kyiA13 LYS 40 HB2 -0.04 -0.02 0.01 -0.04 1.87 1.77 2kyiA13 LYS 40 HB3 -0.04 0.08 0.17 -0.04 1.79 1.96 2kyiA13 LYS 40 HG2 -0.04 0.05 0.05 -0.04 1.46 1.49 2kyiA13 LYS 40 HG3 -0.04 -0.11 -0.12 -0.04 1.46 1.14 2kyiA13 LYS 40 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2kyiA13 LYS 40 HD3 -0.02 0.05 0.05 -0.04 1.68 1.71 2kyiA13 LYS 40 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 2kyiA13 LYS 40 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2kyiA13 GLU 41 H -0.11 0.18 -0.21 -0.55 8.60 7.92 2kyiA13 GLU 41 HA -0.08 0.36 0.84 -0.75 4.29 4.66 2kyiA13 GLU 41 HB2 -0.04 0.08 -0.26 -0.04 2.09 1.83 2kyiA13 GLU 41 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.85 2kyiA13 GLU 41 HG2 -0.05 -0.03 -0.32 -0.04 2.34 1.90 2kyiA13 GLU 41 HG3 -0.04 0.02 -0.12 -0.04 2.34 2.16 2kyiA13 ILE 42 H -0.11 0.71 0.30 -0.55 8.25 8.60 2kyiA13 ILE 42 HA -0.13 0.22 1.14 -0.75 4.18 4.65 2kyiA13 ILE 42 HB -0.14 -0.02 0.16 -0.04 1.89 1.85 2kyiA13 ILE 42 HG12 -0.69 -0.19 -0.02 -0.04 1.49 0.54 2kyiA13 ILE 42 HG13 -0.32 0.08 -0.08 -0.04 1.21 0.84 2kyiA13 ILE 42 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 2kyiA13 ILE 42 HD13 -0.48 0.06 -0.14 -0.04 0.88 0.28 2kyiA13 LEU 43 H -0.03 0.63 0.32 -0.55 8.37 8.74 2kyiA13 LEU 43 HA -0.04 0.26 1.00 -0.75 4.35 4.81 2kyiA13 LEU 43 HB2 -0.01 -0.19 0.28 -0.04 1.64 1.68 2kyiA13 LEU 43 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 2kyiA13 LEU 43 HG -0.03 0.04 -0.15 -0.04 1.64 1.46 2kyiA13 LEU 43 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 2kyiA13 LEU 43 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 2kyiA13 LEU 44 H -0.05 0.81 0.27 -0.55 8.37 8.86 2kyiA13 LEU 44 HA 0.01 0.06 0.92 -0.75 4.35 4.58 2kyiA13 LEU 44 HB2 -0.05 0.05 0.20 -0.04 1.64 1.80 2kyiA13 LEU 44 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 2kyiA13 LEU 44 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 2kyiA13 LEU 44 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 2kyiA13 LEU 44 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 2kyiA13 GLU 45 H -0.00 0.51 0.34 -0.55 8.60 8.90 2kyiA13 GLU 45 HA -0.03 0.00 0.64 -0.75 4.29 4.15 2kyiA13 GLU 45 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 2kyiA13 GLU 45 HB3 0.00 -0.06 0.22 -0.04 1.99 2.11 2kyiA13 GLU 45 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 2kyiA13 GLU 45 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2kyiA13 THR 46 H -0.04 0.24 0.40 -0.55 8.28 8.32 2kyiA13 THR 46 HA 0.00 -0.04 0.83 -0.75 4.39 4.43 2kyiA13 THR 46 HB -0.00 0.25 0.12 -0.04 4.32 4.64 2kyiA13 THR 46 HG23 0.02 -0.05 -0.11 -0.04 1.22 1.05 2kyiA13 ILE 47 H 0.05 0.45 0.30 -0.55 8.25 8.49 2kyiA13 ILE 47 HA 0.04 -0.03 0.50 -0.75 4.18 3.93 2kyiA13 ILE 47 HB 0.06 -0.00 0.08 -0.04 1.89 1.98 2kyiA13 ILE 47 HG12 0.06 0.10 0.32 -0.04 1.49 1.94 2kyiA13 ILE 47 HG13 0.09 -0.02 0.20 -0.04 1.21 1.44 2kyiA13 ILE 47 HG23 0.03 0.03 0.11 -0.04 0.93 1.06 2kyiA13 ILE 47 HD13 0.04 -0.01 0.12 -0.04 0.88 0.99 2kyiA13 GLN 48 H 0.04 0.15 0.27 -0.55 8.47 8.39 2kyiA13 GLN 48 HA 0.02 -0.03 0.38 -0.75 4.36 3.98 2kyiA13 GLN 48 HB2 0.18 0.25 -0.01 -0.04 2.15 2.53 2kyiA13 GLN 48 HB3 0.03 -0.00 0.18 -0.04 2.02 2.19 2kyiA13 GLN 48 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2kyiA13 GLN 48 HG3 0.06 -0.08 -0.21 -0.04 2.39 2.12 2kyiA13 GLN 48 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 2kyiA13 GLN 48 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 2kyiA13 GLY 49 H 0.08 0.28 -1.04 -0.55 8.43 7.20 2kyiA13 GLY 49 HA2 0.05 0.05 0.68 -0.51 4.01 4.29 2kyiA13 GLY 49 HA3 0.24 0.09 0.18 -0.51 4.01 4.00 2kyiA13 VAL 50 H -0.00 0.16 0.14 -0.55 8.24 7.99 2kyiA13 VAL 50 HA -0.08 -0.09 0.95 -0.75 4.13 4.16 2kyiA13 VAL 50 HB -0.03 0.00 0.09 -0.04 2.12 2.14 2kyiA13 VAL 50 HG13 -0.04 -0.00 -0.39 -0.04 0.97 0.49 2kyiA13 VAL 50 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2kyiA13 LEU 51 H -0.17 0.62 0.41 -0.55 8.37 8.68 2kyiA13 LEU 51 HA -0.40 0.23 0.88 -0.75 4.35 4.30 2kyiA13 LEU 51 HB2 -0.50 0.02 0.05 -0.04 1.64 1.17 2kyiA13 LEU 51 HB3 -0.18 -0.05 0.21 -0.04 1.64 1.58 2kyiA13 LEU 51 HG -0.13 -0.02 -0.34 -0.04 1.64 1.11 2kyiA13 LEU 51 HD13 -0.25 0.04 -0.09 -0.04 0.93 0.59 2kyiA13 LEU 51 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 2kyiA13 SER 52 H -0.11 0.83 0.39 -0.55 8.46 9.02 2kyiA13 SER 52 HA -0.06 0.15 0.96 -0.75 4.49 4.79 2kyiA13 SER 52 HB2 -0.03 -0.06 0.24 -0.04 3.95 4.07 2kyiA13 SER 52 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.83 2kyiA13 ILE 53 H -0.06 0.78 0.32 -0.55 8.25 8.73 2kyiA13 ILE 53 HA -0.04 0.14 0.98 -0.75 4.18 4.50 2kyiA13 ILE 53 HB -0.08 -0.08 0.20 -0.04 1.89 1.89 2kyiA13 ILE 53 HG12 -0.04 0.01 -0.15 -0.04 1.49 1.27 2kyiA13 ILE 53 HG13 -0.06 0.06 -0.14 -0.04 1.21 1.03 2kyiA13 ILE 53 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 2kyiA13 ILE 53 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 2kyiA13 LYS 54 H -0.03 0.57 0.36 -0.55 8.42 8.76 2kyiA13 LYS 54 HA -0.05 0.27 1.09 -0.75 4.32 4.87 2kyiA13 LYS 54 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.73 2kyiA13 LYS 54 HB3 -0.02 0.00 0.17 -0.04 1.79 1.90 2kyiA13 LYS 54 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 2kyiA13 LYS 54 HG3 -0.03 0.11 0.15 -0.04 1.46 1.64 2kyiA13 LYS 54 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.57 2kyiA13 LYS 54 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.53 2kyiA13 LYS 54 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2kyiA13 LYS 54 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2kyiA13 GLY 55 H -0.05 0.91 0.29 -0.55 8.43 9.03 2kyiA13 GLY 55 HA2 -0.03 0.02 0.47 -0.51 4.01 3.96 2kyiA13 GLY 55 HA3 -0.05 -0.01 0.46 -0.51 4.01 3.90 2kyiA13 GLU 56 H -0.05 0.36 0.08 -0.55 8.60 8.45 2kyiA13 GLU 56 HA -0.05 0.13 0.82 -0.75 4.29 4.44 2kyiA13 GLU 56 HB2 -0.03 0.09 -0.07 -0.04 2.09 2.03 2kyiA13 GLU 56 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 2kyiA13 GLU 56 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.10 2kyiA13 GLU 56 HG3 -0.03 -0.05 0.10 -0.04 2.34 2.32 2kyiA13 LYS 57 H -0.04 0.17 0.17 -0.55 8.42 8.16 2kyiA13 LYS 57 HA -0.03 0.01 0.33 -0.75 4.32 3.87 2kyiA13 LYS 57 HB2 -0.05 0.04 -0.26 -0.04 1.87 1.57 2kyiA13 LYS 57 HB3 -0.05 0.01 0.35 -0.04 1.79 2.05 2kyiA13 LYS 57 HG2 -0.03 0.02 0.04 -0.04 1.46 1.46 2kyiA13 LYS 57 HG3 -0.02 -0.00 0.08 -0.04 1.46 1.48 2kyiA13 LYS 57 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 2kyiA13 LYS 57 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 2kyiA13 LYS 57 HE2 -0.03 -0.02 -0.15 -0.04 2.99 2.74 2kyiA13 LYS 57 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 2kyiA13 LEU 58 H -0.08 0.55 -0.08 -0.55 8.37 8.21 2kyiA13 LEU 58 HA -0.09 0.30 0.44 -0.75 4.35 4.25 2kyiA13 LEU 58 HB2 -0.16 -0.02 -0.11 -0.04 1.64 1.31 2kyiA13 LEU 58 HB3 -0.24 -0.04 -0.03 -0.04 1.64 1.29 2kyiA13 LEU 58 HG -0.10 0.03 -0.29 -0.04 1.64 1.24 2kyiA13 LEU 58 HD13 -0.08 0.01 -0.45 -0.04 0.93 0.37 2kyiA13 LEU 58 HD23 -0.12 -0.05 -0.46 -0.04 0.89 0.23 2kyiA13 GLY 59 H -0.03 0.77 0.44 -0.55 8.43 9.07 2kyiA13 GLY 59 HA2 0.20 0.12 0.84 -0.51 4.01 4.66 2kyiA13 GLY 59 HA3 0.09 -0.00 0.23 -0.51 4.01 3.82 2kyiA13 ILE 60 H 0.20 0.04 0.00 -0.55 8.25 7.94 2kyiA13 ILE 60 HA 0.09 0.17 0.71 -0.75 4.18 4.39 2kyiA13 ILE 60 HB 0.13 0.12 0.09 -0.04 1.89 2.19 2kyiA13 ILE 60 HG12 0.06 0.01 -0.18 -0.04 1.49 1.33 2kyiA13 ILE 60 HG13 0.08 0.07 0.09 -0.04 1.21 1.40 2kyiA13 ILE 60 HG23 0.21 -0.09 -0.03 -0.04 0.93 0.98 2kyiA13 ILE 60 HD13 0.06 -0.01 0.04 -0.04 0.88 0.93 2kyiA13 LYS 61 H 0.06 0.19 0.11 -0.55 8.42 8.23 2kyiA13 LYS 61 HA 0.05 0.05 0.49 -0.75 4.32 4.16 2kyiA13 LYS 61 HB2 0.04 0.26 -0.15 -0.04 1.87 1.98 2kyiA13 LYS 61 HB3 0.02 -0.04 -0.09 -0.04 1.79 1.64 2kyiA13 LYS 61 HG2 0.01 0.01 -0.22 -0.04 1.46 1.23 2kyiA13 LYS 61 HG3 0.03 -0.00 0.08 -0.04 1.46 1.53 2kyiA13 LYS 61 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 2kyiA13 LYS 61 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2kyiA13 LYS 61 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2kyiA13 LYS 61 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2kyiA13 HIS 62 H 0.09 0.19 0.10 -0.55 8.41 8.24 2kyiA13 HIS 62 HA -0.15 0.06 0.50 -0.75 4.63 4.29 2kyiA13 HIS 62 HB2 -0.06 -0.02 0.10 -0.04 3.26 3.24 2kyiA13 HIS 62 HB3 -0.04 0.03 0.23 -0.04 3.20 3.37 2kyiA13 HIS 62 HD2 -0.20 -0.03 -0.03 -0.04 6.97 6.67 2kyiA13 HIS 62 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.66 2kyiA13 LEU 63 H -0.24 0.21 0.16 -0.55 8.37 7.95 2kyiA13 LEU 63 HA -0.20 0.16 0.66 -0.75 4.35 4.21 2kyiA13 LEU 63 HB2 -0.06 0.01 -0.28 -0.04 1.64 1.27 2kyiA13 LEU 63 HB3 -0.08 -0.12 0.18 -0.04 1.64 1.57 2kyiA13 LEU 63 HG -0.06 0.05 0.07 -0.04 1.64 1.66 2kyiA13 LEU 63 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2kyiA13 LEU 63 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.65 2kyiA13 ASP 64 H -0.11 0.33 0.25 -0.55 8.40 8.33 2kyiA13 ASP 64 HA -0.13 0.12 0.49 -0.75 4.63 4.36 2kyiA13 ASP 64 HB2 -0.09 0.24 -0.25 -0.04 2.71 2.57 2kyiA13 ASP 64 HB3 -0.06 -0.06 -0.03 -0.04 2.70 2.50 2kyiA13 LEU 65 H -0.05 0.22 0.12 -0.55 8.37 8.12 2kyiA13 LEU 65 HA -0.01 0.21 0.58 -0.75 4.35 4.37 2kyiA13 LEU 65 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.59 2kyiA13 LEU 65 HB3 -0.00 0.00 -0.04 -0.04 1.64 1.56 2kyiA13 LEU 65 HG -0.02 -0.05 0.02 -0.04 1.64 1.54 2kyiA13 LEU 65 HD13 -0.00 0.04 -0.37 -0.04 0.93 0.55 2kyiA13 LEU 65 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 2kyiA13 LYS 66 H -0.03 -0.01 -0.34 -0.55 8.42 7.49 2kyiA13 LYS 66 HA -0.02 0.05 0.31 -0.75 4.32 3.91 2kyiA13 LYS 66 HB2 -0.01 0.09 -0.42 -0.04 1.87 1.49 2kyiA13 LYS 66 HB3 -0.00 -0.11 0.25 -0.04 1.79 1.89 2kyiA13 LYS 66 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2kyiA13 LYS 66 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.43 2kyiA13 LYS 66 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2kyiA13 LYS 66 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.56 2kyiA13 LYS 66 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2kyiA13 LYS 66 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2kyiA13 ALA 67 H -0.00 0.28 0.52 -0.55 8.40 8.65 2kyiA13 ALA 67 HA -0.00 0.22 0.83 -0.75 4.34 4.63 2kyiA13 ALA 67 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2kyiA13 GLY 68 H 0.00 0.42 0.11 -0.55 8.43 8.41 2kyiA13 GLY 68 HA2 0.01 0.28 0.38 -0.51 4.01 4.18 2kyiA13 GLY 68 HA3 0.01 0.15 0.89 -0.51 4.01 4.55 2kyiA13 GLN 69 H 0.01 0.03 0.10 -0.55 8.47 8.06 2kyiA13 GLN 69 HA 0.02 0.25 1.21 -0.75 4.36 5.08 2kyiA13 GLN 69 HB2 0.02 0.06 -0.01 -0.04 2.15 2.18 2kyiA13 GLN 69 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 2kyiA13 GLN 69 HG2 0.01 -0.14 0.11 -0.04 2.40 2.33 2kyiA13 GLN 69 HG3 0.01 0.03 0.10 -0.04 2.39 2.48 2kyiA13 GLN 69 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 2kyiA13 GLN 69 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2kyiA13 VAL 70 H 0.03 0.72 0.35 -0.55 8.24 8.78 2kyiA13 VAL 70 HA 0.04 0.17 0.98 -0.75 4.13 4.57 2kyiA13 VAL 70 HB 0.04 -0.02 -0.21 -0.04 2.12 1.89 2kyiA13 VAL 70 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 2kyiA13 VAL 70 HG23 0.09 0.00 -0.14 -0.04 0.95 0.86 2kyiA13 GLU 71 H 0.06 0.20 0.09 -0.55 8.60 8.40 2kyiA13 GLU 71 HA 0.07 0.25 1.06 -0.75 4.29 4.92 2kyiA13 GLU 71 HB2 0.05 -0.02 -0.11 -0.04 2.09 1.97 2kyiA13 GLU 71 HB3 0.07 -0.01 0.13 -0.04 1.99 2.14 2kyiA13 GLU 71 HG2 0.15 0.02 -0.28 -0.04 2.34 2.18 2kyiA13 GLU 71 HG3 0.10 0.00 -0.19 -0.04 2.34 2.21 2kyiA13 VAL 72 H 0.07 0.77 0.23 -0.55 8.24 8.76 2kyiA13 VAL 72 HA 0.08 0.18 0.84 -0.75 4.13 4.48 2kyiA13 VAL 72 HB 0.01 0.00 0.01 -0.04 2.12 2.11 2kyiA13 VAL 72 HG13 -0.02 0.02 -0.30 -0.04 0.97 0.62 2kyiA13 VAL 72 HG23 0.10 -0.03 -0.25 -0.04 0.95 0.73 2kyiA13 GLU 73 H 0.00 0.56 0.35 -0.55 8.60 8.97 2kyiA13 GLU 73 HA -0.23 0.27 1.19 -0.75 4.29 4.76 2kyiA13 GLU 73 HB2 -0.83 -0.02 0.00 -0.04 2.09 1.20 2kyiA13 GLU 73 HB3 -0.22 -0.05 -0.03 -0.04 1.99 1.65 2kyiA13 GLU 73 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 2kyiA13 GLU 73 HG3 -0.04 0.26 0.24 -0.04 2.34 2.76 2kyiA13 GLY 74 H -0.26 0.55 0.32 -0.55 8.43 8.49 2kyiA13 GLY 74 HA2 -0.12 0.10 0.30 -0.51 4.01 3.77 2kyiA13 GLY 74 HA3 -0.10 0.05 0.31 -0.51 4.01 3.75 2kyiA13 LEU 75 H -0.07 0.86 0.28 -0.55 8.37 8.89 2kyiA13 LEU 75 HA -0.06 0.10 0.93 -0.75 4.35 4.57 2kyiA13 LEU 75 HB2 -0.04 -0.02 0.23 -0.04 1.64 1.77 2kyiA13 LEU 75 HB3 -0.04 0.08 0.04 -0.04 1.64 1.68 2kyiA13 LEU 75 HG -0.06 -0.07 -0.06 -0.04 1.64 1.41 2kyiA13 LEU 75 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 2kyiA13 LEU 75 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2kyiA13 ILE 76 H -0.05 0.22 0.14 -0.55 8.25 8.01 2kyiA13 ILE 76 HA -0.04 -0.02 0.39 -0.75 4.18 3.75 2kyiA13 ILE 76 HB -0.02 0.04 -0.06 -0.04 1.89 1.81 2kyiA13 ILE 76 HG12 -0.03 0.00 0.14 -0.04 1.49 1.57 2kyiA13 ILE 76 HG13 -0.01 0.04 -0.04 -0.04 1.21 1.15 2kyiA13 ILE 76 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2kyiA13 ILE 76 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 2kyiA13 ASP 77 H -0.03 0.66 0.61 -0.55 8.40 9.10 2kyiA13 ASP 77 HA -0.02 0.16 0.79 -0.75 4.63 4.81 2kyiA13 ASP 77 HB2 -0.02 0.01 0.02 -0.04 2.71 2.67 2kyiA13 ASP 77 HB3 -0.02 -0.03 -0.16 -0.04 2.70 2.44 2kyiA13 ALA 78 H -0.02 0.47 0.27 -0.55 8.40 8.58 2kyiA13 ALA 78 HA -0.00 0.10 0.46 -0.75 4.34 4.14 2kyiA13 ALA 78 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.36 2kyiA13 LEU 79 H 0.01 0.21 0.16 -0.55 8.37 8.20 2kyiA13 LEU 79 HA -0.00 0.21 1.12 -0.75 4.35 4.93 2kyiA13 LEU 79 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 2kyiA13 LEU 79 HB3 0.04 0.03 -0.03 -0.04 1.64 1.63 2kyiA13 LEU 79 HG 0.01 -0.04 -0.20 -0.04 1.64 1.36 2kyiA13 LEU 79 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2kyiA13 LEU 79 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 2kyiA13 VAL 80 H -0.00 0.74 0.31 -0.55 8.24 8.74 2kyiA13 VAL 80 HA 0.05 0.15 0.98 -0.75 4.13 4.56 2kyiA13 VAL 80 HB -0.01 -0.02 0.21 -0.04 2.12 2.26 2kyiA13 VAL 80 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 2kyiA13 VAL 80 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 2kyiA13 TYR 81 H 0.14 0.24 0.06 -0.55 8.29 8.18 2kyiA13 TYR 81 HA 0.02 0.28 0.88 -0.75 4.56 4.98 2kyiA13 TYR 81 HB2 0.02 -0.04 -0.13 -0.04 3.06 2.86 2kyiA13 TYR 81 HB3 0.02 -0.02 0.05 -0.04 2.98 2.99 2kyiA13 TYR 81 HD2 0.03 0.04 -0.17 -0.04 7.15 7.01 2kyiA13 TYR 81 HE2 0.05 -0.00 -0.11 -0.04 6.85 6.75 2kyiA13 PRO 82 HA 0.09 0.00 0.40 -0.51 4.44 4.42 2kyiA13 PRO 82 HB2 0.07 0.02 0.15 -0.04 2.28 2.48 2kyiA13 PRO 82 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 2kyiA13 PRO 82 HG2 0.04 -0.07 0.15 -0.04 2.03 2.11 2kyiA13 PRO 82 HG3 0.04 0.01 0.05 -0.04 2.03 2.10 2kyiA13 PRO 82 HD2 0.14 0.08 0.14 -0.04 3.68 4.00 2kyiA13 PRO 82 HD3 0.03 0.22 0.11 -0.04 3.65 3.97 2kyiA13 LEU 83 H 0.07 0.14 0.21 -0.55 8.37 8.25 2kyiA13 LEU 83 HA 0.04 0.11 0.54 -0.75 4.35 4.28 2kyiA13 LEU 83 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2kyiA13 LEU 83 HB3 0.02 0.07 0.11 -0.04 1.64 1.80 2kyiA13 LEU 83 HG 0.08 -0.04 0.22 -0.04 1.64 1.87 2kyiA13 LEU 83 HD13 0.02 -0.00 0.07 -0.04 0.93 0.97 2kyiA13 LEU 83 HD23 0.05 0.01 0.13 -0.04 0.89 1.04 2kyiA13 GLU 84 H -0.10 0.45 0.05 -0.55 8.60 8.46 2kyiA13 GLU 84 HA -0.48 0.08 0.48 -0.75 4.29 3.61 2kyiA13 GLU 84 HB2 -0.19 0.04 -0.10 -0.04 2.09 1.79 2kyiA13 GLU 84 HB3 -0.24 0.07 0.11 -0.04 1.99 1.90 2kyiA13 GLU 84 HG2 -0.36 -0.03 -0.08 -0.04 2.34 1.83 2kyiA13 GLU 84 HG3 -1.01 -0.05 -0.02 -0.04 2.34 1.22 2kyiA13 HIS 85 H -0.09 0.23 -0.21 -0.55 8.41 7.79 2kyiA13 HIS 85 HA -0.06 0.10 0.50 -0.75 4.63 4.42 2kyiA13 HIS 85 HB2 -0.05 -0.02 0.11 -0.04 3.26 3.27 2kyiA13 HIS 85 HB3 -0.02 0.01 0.07 -0.04 3.20 3.21 2kyiA13 HIS 85 HD2 -0.02 -0.05 0.06 -0.04 6.97 6.92 2kyiA13 HIS 85 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.59 2kyiA13 HIS 86 H 0.01 0.15 -0.03 -0.55 8.41 7.99 2kyiA13 HIS 86 HA 0.01 0.02 0.36 -0.75 4.63 4.26 2kyiA13 HIS 86 HB2 0.03 0.00 -0.02 -0.04 3.26 3.23 2kyiA13 HIS 86 HB3 0.04 0.27 0.21 -0.04 3.20 3.67 2kyiA13 HIS 86 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 2kyiA13 HIS 86 HE1 0.04 0.05 -0.07 -0.04 7.75 7.72 2kyiA13 HIS 87 H -0.01 0.13 0.06 -0.55 8.41 8.04 2kyiA13 HIS 87 HA -0.13 0.06 0.61 -0.75 4.63 4.42 2kyiA13 HIS 87 HB2 -0.03 -0.02 0.16 -0.04 3.26 3.33 2kyiA13 HIS 87 HB3 -0.00 0.06 -0.02 -0.04 3.20 3.19 2kyiA13 HIS 87 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 2kyiA13 HIS 87 HE1 -0.05 0.34 0.16 -0.04 7.75 8.16 2kyiA13 HIS 88 H -0.02 -0.07 0.28 -0.55 8.41 8.06 2kyiA13 HIS 88 HA 0.03 0.11 0.32 -0.75 4.63 4.33 2kyiA13 HIS 88 HB2 -0.16 0.29 0.04 -0.04 3.26 3.39 2kyiA13 HIS 88 HB3 -0.20 -0.15 -0.14 -0.04 3.20 2.67 2kyiA13 HIS 88 HD2 0.15 0.28 -0.04 -0.04 6.97 7.31 2kyiA13 HIS 88 HE1 0.04 -0.01 0.03 -0.04 7.75 7.76 2kyiA13 HIS 89 H -0.10 -0.04 0.24 -0.55 8.41 7.97 2kyiA13 HIS 89 HA -0.10 0.05 0.36 -0.75 4.63 4.19 2kyiA13 HIS 89 HB2 -0.18 0.29 0.11 -0.04 3.26 3.44 2kyiA13 HIS 89 HB3 -0.23 0.01 0.22 -0.04 3.20 3.16 2kyiA13 HIS 89 HD2 -0.11 -0.07 -0.24 -0.04 6.97 6.51 2kyiA13 HIS 89 HE1 -0.05 0.01 0.02 -0.04 7.75 7.69 2kyiA13 HIS 90 H 0.06 -0.05 -0.69 -0.55 8.41 7.19 2kyiA13 HIS 90 HA 0.09 0.16 0.31 -0.75 4.63 4.43 2kyiA13 HIS 90 HB2 -0.13 0.06 -0.18 -0.04 3.26 2.97 2kyiA13 HIS 90 HB3 0.10 -0.02 0.01 -0.04 3.20 3.25 2kyiA13 HIS 90 HD2 0.04 -0.05 0.07 -0.04 6.97 6.98 2kyiA13 HIS 90 HE1 -0.03 -0.04 -0.00 -0.04 7.75 7.64