============================================================================= 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 -3.490 9.393 -9.308 -99.200 -91.000 PHE 18 1.000 -16.233 2.779 -1.064 -99.200 -91.000 HIS 43 0.900 -11.022 -0.987 -11.286 -99.200 -91.000 TYR 62 0.840 -1.559 -6.940 4.563 -99.200 -91.000 HIS 66 0.900 2.350 -15.330 15.637 -99.200 -91.000 HIS 67 0.900 -4.817 -11.274 13.313 -99.200 -91.000 HIS 68 0.900 -5.449 -19.081 16.106 -99.200 -91.000 HIS 69 0.900 -6.664 -19.396 8.196 -99.200 -91.000 HIS 70 0.900 -15.619 -19.939 11.646 -99.200 -91.000 HIS 71 0.900 -12.353 -26.986 12.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA6 MET 20 HA -0.01 -0.02 0.19 -0.75 4.52 3.93 2kyiA6 MET 20 HB2 -0.00 -0.11 0.10 -0.04 2.15 2.09 2kyiA6 MET 20 HB3 -0.00 0.01 -0.03 -0.04 2.03 1.96 2kyiA6 MET 20 HG2 -0.00 0.00 0.02 -0.04 2.63 2.61 2kyiA6 MET 20 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 2kyiA6 MET 20 HE3 0.00 -0.00 0.02 -0.04 2.10 2.07 2kyiA6 ASP 21 H -0.01 0.16 0.02 -0.55 8.40 8.02 2kyiA6 ASP 21 HA -0.02 0.04 0.70 -0.75 4.63 4.60 2kyiA6 ASP 21 HB2 0.00 -0.01 0.12 -0.04 2.71 2.77 2kyiA6 ASP 21 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 2kyiA6 ASN 22 H -0.03 0.36 0.15 -0.55 8.53 8.46 2kyiA6 ASN 22 HA -0.03 0.21 0.81 -0.75 4.76 5.00 2kyiA6 ASN 22 HB2 -0.03 0.02 -0.02 -0.04 2.88 2.81 2kyiA6 ASN 22 HB3 -0.03 0.00 0.10 -0.04 2.79 2.82 2kyiA6 ASN 22 HD21 -0.02 -0.00 0.03 -0.04 7.03 6.99 2kyiA6 ASN 22 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 2kyiA6 ARG 23 H -0.08 0.02 0.04 -0.55 8.46 7.88 2kyiA6 ARG 23 HA -0.12 0.34 0.52 -0.75 4.34 4.32 2kyiA6 ARG 23 HB2 -0.19 0.00 -0.05 -0.04 1.90 1.62 2kyiA6 ARG 23 HB3 -0.10 -0.02 -0.04 -0.04 1.80 1.61 2kyiA6 ARG 23 HG2 -0.09 -0.06 0.15 -0.04 1.67 1.63 2kyiA6 ARG 23 HG3 -0.23 0.01 0.11 -0.04 1.67 1.52 2kyiA6 ARG 23 HD2 -0.05 0.01 0.03 -0.04 3.22 3.17 2kyiA6 ARG 23 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2kyiA6 GLN 24 H -0.14 0.41 0.37 -0.55 8.47 8.57 2kyiA6 GLN 24 HA -0.18 0.12 0.69 -0.75 4.36 4.23 2kyiA6 GLN 24 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.10 2kyiA6 GLN 24 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 2kyiA6 GLN 24 HG2 -0.03 -0.01 -0.17 -0.04 2.40 2.16 2kyiA6 GLN 24 HG3 -0.05 0.18 -0.09 -0.04 2.39 2.40 2kyiA6 GLN 24 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 2kyiA6 GLN 24 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2kyiA6 PHE 25 H 0.11 0.15 0.15 -0.55 8.34 8.19 2kyiA6 PHE 25 HA 0.01 0.24 0.97 -0.75 4.62 5.09 2kyiA6 PHE 25 HB2 0.01 -0.02 0.17 -0.04 3.15 3.26 2kyiA6 PHE 25 HB3 0.01 0.01 -0.05 -0.04 3.06 2.99 2kyiA6 PHE 25 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.24 2kyiA6 PHE 25 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2kyiA6 PHE 25 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2kyiA6 LEU 26 H 0.07 0.93 0.29 -0.55 8.37 9.11 2kyiA6 LEU 26 HA 0.05 0.12 0.80 -0.75 4.35 4.57 2kyiA6 LEU 26 HB2 0.02 0.02 -0.04 -0.04 1.64 1.60 2kyiA6 LEU 26 HB3 0.03 -0.04 0.16 -0.04 1.64 1.75 2kyiA6 LEU 26 HG 0.02 -0.02 -0.28 -0.04 1.64 1.32 2kyiA6 LEU 26 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 2kyiA6 LEU 26 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 2kyiA6 SER 27 H 0.05 0.25 0.16 -0.55 8.46 8.37 2kyiA6 SER 27 HA 0.00 0.35 1.13 -0.75 4.49 5.22 2kyiA6 SER 27 HB2 0.02 -0.01 0.13 -0.04 3.95 4.04 2kyiA6 SER 27 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2kyiA6 LEU 28 H -0.02 0.59 0.32 -0.55 8.37 8.70 2kyiA6 LEU 28 HA 0.01 0.18 0.89 -0.75 4.35 4.67 2kyiA6 LEU 28 HB2 0.02 0.02 -0.23 -0.04 1.64 1.41 2kyiA6 LEU 28 HB3 -0.00 -0.04 -0.07 -0.04 1.64 1.49 2kyiA6 LEU 28 HG 0.02 0.15 -0.04 -0.04 1.64 1.73 2kyiA6 LEU 28 HD13 0.04 -0.00 0.08 -0.04 0.93 1.00 2kyiA6 LEU 28 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 2kyiA6 THR 29 H 0.01 0.23 0.21 -0.55 8.28 8.17 2kyiA6 THR 29 HA -0.01 0.30 1.06 -0.75 4.39 4.98 2kyiA6 THR 29 HB 0.00 0.03 0.05 -0.04 4.32 4.36 2kyiA6 THR 29 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 2kyiA6 GLY 30 H 0.00 0.40 0.28 -0.55 8.43 8.57 2kyiA6 GLY 30 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 2kyiA6 GLY 30 HA3 0.02 0.10 0.66 -0.51 4.01 4.29 2kyiA6 VAL 31 H -0.00 0.28 0.01 -0.55 8.24 7.98 2kyiA6 VAL 31 HA -0.00 0.13 0.71 -0.75 4.13 4.22 2kyiA6 VAL 31 HB -0.02 -0.03 -0.12 -0.04 2.12 1.91 2kyiA6 VAL 31 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 2kyiA6 VAL 31 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.60 2kyiA6 SER 32 H -0.00 0.71 0.36 -0.55 8.46 8.98 2kyiA6 SER 32 HA 0.00 0.13 0.59 -0.75 4.49 4.45 2kyiA6 SER 32 HB2 0.01 -0.04 -0.10 -0.04 3.95 3.78 2kyiA6 SER 32 HB3 0.00 0.09 -0.04 -0.04 3.93 3.95 2kyiA6 LYS 33 H -0.01 0.36 0.22 -0.55 8.42 8.44 2kyiA6 LYS 33 HA -0.01 0.14 0.72 -0.75 4.32 4.41 2kyiA6 LYS 33 HB2 -0.00 0.11 -0.35 -0.04 1.87 1.58 2kyiA6 LYS 33 HB3 -0.01 -0.05 -0.07 -0.04 1.79 1.62 2kyiA6 LYS 33 HG2 -0.01 0.07 -0.20 -0.04 1.46 1.28 2kyiA6 LYS 33 HG3 -0.01 0.02 0.02 -0.04 1.46 1.46 2kyiA6 LYS 33 HD2 -0.01 -0.05 -0.15 -0.04 1.69 1.44 2kyiA6 LYS 33 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 2kyiA6 LYS 33 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 2kyiA6 LYS 33 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.83 2kyiA6 VAL 34 H -0.01 0.21 0.10 -0.55 8.24 7.99 2kyiA6 VAL 34 HA -0.00 0.19 1.12 -0.75 4.13 4.69 2kyiA6 VAL 34 HB 0.03 0.02 -0.12 -0.04 2.12 2.01 2kyiA6 VAL 34 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 2kyiA6 VAL 34 HG23 -0.02 0.01 0.02 -0.04 0.95 0.91 2kyiA6 GLN 35 H -0.00 0.66 0.28 -0.55 8.47 8.86 2kyiA6 GLN 35 HA -0.00 0.11 0.55 -0.75 4.36 4.26 2kyiA6 GLN 35 HB2 -0.01 -0.05 0.15 -0.04 2.15 2.20 2kyiA6 GLN 35 HB3 -0.01 0.01 0.00 -0.04 2.02 1.98 2kyiA6 GLN 35 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.31 2kyiA6 GLN 35 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.21 2kyiA6 GLN 35 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 2kyiA6 GLN 35 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.54 2kyiA6 SER 36 H 0.03 0.19 0.19 -0.55 8.46 8.32 2kyiA6 SER 36 HA 0.05 0.18 0.68 -0.75 4.49 4.65 2kyiA6 SER 36 HB2 0.01 -0.07 0.02 -0.04 3.95 3.87 2kyiA6 SER 36 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 2kyiA6 PHE 37 H 0.14 0.23 0.08 -0.55 8.34 8.23 2kyiA6 PHE 37 HA -0.01 0.15 1.06 -0.75 4.62 5.06 2kyiA6 PHE 37 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.03 2kyiA6 PHE 37 HB3 -0.00 0.01 0.15 -0.04 3.06 3.17 2kyiA6 PHE 37 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.22 2kyiA6 PHE 37 HE2 0.00 0.01 -0.05 -0.04 7.38 7.31 2kyiA6 PHE 37 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2kyiA6 ASP 38 H -0.20 0.52 0.18 -0.55 8.40 8.35 2kyiA6 ASP 38 HA -0.42 0.23 0.70 -0.75 4.63 4.39 2kyiA6 ASP 38 HB2 -0.11 0.05 -0.03 -0.04 2.71 2.58 2kyiA6 ASP 38 HB3 -0.12 -0.04 0.15 -0.04 2.70 2.65 2kyiA6 PRO 39 HA -0.19 0.23 0.34 -0.51 4.44 4.30 2kyiA6 PRO 39 HB2 -0.10 0.02 -0.03 -0.04 2.28 2.13 2kyiA6 PRO 39 HB3 -0.09 -0.00 0.02 -0.04 2.02 1.90 2kyiA6 PRO 39 HG2 -0.12 0.06 0.05 -0.04 2.03 1.98 2kyiA6 PRO 39 HG3 -0.20 0.10 0.01 -0.04 2.03 1.89 2kyiA6 PRO 39 HD2 -0.19 0.10 0.19 -0.04 3.68 3.75 2kyiA6 PRO 39 HD3 -0.41 0.21 0.13 -0.04 3.65 3.54 2kyiA6 LYS 40 H -0.13 -0.01 -0.64 -0.55 8.42 7.09 2kyiA6 LYS 40 HA -0.06 0.26 0.75 -0.75 4.32 4.51 2kyiA6 LYS 40 HB2 -0.07 -0.06 0.05 -0.04 1.87 1.76 2kyiA6 LYS 40 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 2kyiA6 LYS 40 HG2 -0.06 -0.11 -0.05 -0.04 1.46 1.20 2kyiA6 LYS 40 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 2kyiA6 LYS 40 HD2 -0.04 0.11 0.20 -0.04 1.69 1.93 2kyiA6 LYS 40 HD3 -0.04 -0.05 0.25 -0.04 1.68 1.80 2kyiA6 LYS 40 HE2 -0.03 0.01 0.05 -0.04 2.99 2.99 2kyiA6 LYS 40 HE3 -0.03 -0.06 0.03 -0.04 2.99 2.89 2kyiA6 GLU 41 H -0.10 0.17 -0.11 -0.55 8.60 8.02 2kyiA6 GLU 41 HA -0.04 0.46 0.89 -0.75 4.29 4.85 2kyiA6 GLU 41 HB2 -0.04 0.04 -0.29 -0.04 2.09 1.76 2kyiA6 GLU 41 HB3 -0.04 -0.09 -0.03 -0.04 1.99 1.79 2kyiA6 GLU 41 HG2 -0.03 -0.06 -0.33 -0.04 2.34 1.88 2kyiA6 GLU 41 HG3 -0.03 0.10 -0.23 -0.04 2.34 2.14 2kyiA6 ILE 42 H -0.02 0.63 0.29 -0.55 8.25 8.60 2kyiA6 ILE 42 HA 0.04 0.23 1.15 -0.75 4.18 4.85 2kyiA6 ILE 42 HB 0.04 -0.03 0.14 -0.04 1.89 2.00 2kyiA6 ILE 42 HG12 0.08 -0.06 -0.07 -0.04 1.49 1.41 2kyiA6 ILE 42 HG13 -0.01 0.02 -0.24 -0.04 1.21 0.94 2kyiA6 ILE 42 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.90 2kyiA6 ILE 42 HD13 0.20 0.02 -0.13 -0.04 0.88 0.93 2kyiA6 LEU 43 H 0.03 0.59 0.30 -0.55 8.37 8.73 2kyiA6 LEU 43 HA -0.04 0.26 0.93 -0.75 4.35 4.75 2kyiA6 LEU 43 HB2 -0.01 -0.21 0.28 -0.04 1.64 1.66 2kyiA6 LEU 43 HB3 -0.04 0.03 -0.00 -0.04 1.64 1.59 2kyiA6 LEU 43 HG -0.02 0.01 -0.16 -0.04 1.64 1.44 2kyiA6 LEU 43 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2kyiA6 LEU 43 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.72 2kyiA6 LEU 44 H -0.06 0.77 0.31 -0.55 8.37 8.84 2kyiA6 LEU 44 HA -0.02 0.15 0.93 -0.75 4.35 4.66 2kyiA6 LEU 44 HB2 -0.06 -0.03 0.19 -0.04 1.64 1.71 2kyiA6 LEU 44 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.51 2kyiA6 LEU 44 HG -0.01 0.06 -0.13 -0.04 1.64 1.52 2kyiA6 LEU 44 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2kyiA6 LEU 44 HD23 0.00 0.00 -0.17 -0.04 0.89 0.69 2kyiA6 GLU 45 H -0.03 0.71 0.38 -0.55 8.60 9.11 2kyiA6 GLU 45 HA -0.06 0.16 0.90 -0.75 4.29 4.53 2kyiA6 GLU 45 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 2kyiA6 GLU 45 HB3 -0.02 -0.11 0.21 -0.04 1.99 2.03 2kyiA6 GLU 45 HG2 -0.01 0.14 -0.16 -0.04 2.34 2.28 2kyiA6 GLU 45 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2kyiA6 THR 46 H -0.05 0.64 0.28 -0.55 8.28 8.60 2kyiA6 THR 46 HA 0.01 0.17 0.90 -0.75 4.39 4.71 2kyiA6 THR 46 HB 0.07 -0.02 0.07 -0.04 4.32 4.40 2kyiA6 THR 46 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 2kyiA6 ILE 47 H 0.04 0.36 0.20 -0.55 8.25 8.29 2kyiA6 ILE 47 HA 0.03 0.04 0.33 -0.75 4.18 3.83 2kyiA6 ILE 47 HB 0.05 -0.08 0.11 -0.04 1.89 1.93 2kyiA6 ILE 47 HG12 0.02 0.00 0.09 -0.04 1.49 1.57 2kyiA6 ILE 47 HG13 0.03 0.14 0.24 -0.04 1.21 1.59 2kyiA6 ILE 47 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 2kyiA6 ILE 47 HD13 0.02 -0.01 0.05 -0.04 0.88 0.91 2kyiA6 GLN 48 H 0.07 0.06 -0.31 -0.55 8.47 7.74 2kyiA6 GLN 48 HA 0.06 0.21 0.66 -0.75 4.36 4.53 2kyiA6 GLN 48 HB2 0.08 0.05 -0.05 -0.04 2.15 2.19 2kyiA6 GLN 48 HB3 0.06 -0.04 0.12 -0.04 2.02 2.12 2kyiA6 GLN 48 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 2kyiA6 GLN 48 HG3 0.09 0.03 0.02 -0.04 2.39 2.49 2kyiA6 GLN 48 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 2kyiA6 GLN 48 HE22 0.15 -0.02 -0.01 -0.04 7.69 7.77 2kyiA6 GLY 49 H 0.02 0.54 -0.03 -0.55 8.43 8.42 2kyiA6 GLY 49 HA2 -0.01 0.06 0.17 -0.51 4.01 3.71 2kyiA6 GLY 49 HA3 0.16 0.16 0.72 -0.51 4.01 4.54 2kyiA6 VAL 50 H -0.29 0.28 0.19 -0.55 8.24 7.87 2kyiA6 VAL 50 HA -0.20 0.28 1.00 -0.75 4.13 4.45 2kyiA6 VAL 50 HB -0.18 -0.02 0.08 -0.04 2.12 1.95 2kyiA6 VAL 50 HG13 -0.12 -0.01 -0.31 -0.04 0.97 0.49 2kyiA6 VAL 50 HG23 -0.10 -0.01 -0.22 -0.04 0.95 0.58 2kyiA6 LEU 51 H -0.25 0.79 0.31 -0.55 8.37 8.67 2kyiA6 LEU 51 HA -0.49 0.24 1.02 -0.75 4.35 4.37 2kyiA6 LEU 51 HB2 -0.21 0.01 0.03 -0.04 1.64 1.42 2kyiA6 LEU 51 HB3 -0.11 -0.06 0.20 -0.04 1.64 1.63 2kyiA6 LEU 51 HG -0.05 -0.02 -0.33 -0.04 1.64 1.20 2kyiA6 LEU 51 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 2kyiA6 LEU 51 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2kyiA6 SER 52 H -0.15 0.84 0.33 -0.55 8.46 8.94 2kyiA6 SER 52 HA -0.06 0.12 0.85 -0.75 4.49 4.65 2kyiA6 SER 52 HB2 -0.06 -0.00 0.04 -0.04 3.95 3.88 2kyiA6 SER 52 HB3 -0.04 -0.05 0.29 -0.04 3.93 4.10 2kyiA6 ILE 53 H -0.03 0.75 0.31 -0.55 8.25 8.73 2kyiA6 ILE 53 HA -0.01 0.14 0.92 -0.75 4.18 4.48 2kyiA6 ILE 53 HB -0.00 -0.11 0.25 -0.04 1.89 1.98 2kyiA6 ILE 53 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.35 2kyiA6 ILE 53 HG13 -0.02 0.13 -0.01 -0.04 1.21 1.28 2kyiA6 ILE 53 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 2kyiA6 ILE 53 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2kyiA6 LYS 54 H -0.01 0.72 0.42 -0.55 8.42 8.99 2kyiA6 LYS 54 HA -0.02 0.23 1.04 -0.75 4.32 4.81 2kyiA6 LYS 54 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 2kyiA6 LYS 54 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 2kyiA6 LYS 54 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 2kyiA6 LYS 54 HG3 -0.02 0.02 -0.31 -0.04 1.46 1.12 2kyiA6 LYS 54 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 2kyiA6 LYS 54 HD3 -0.01 -0.03 -0.15 -0.04 1.68 1.45 2kyiA6 LYS 54 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 2kyiA6 LYS 54 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 2kyiA6 GLY 55 H -0.03 0.87 0.38 -0.55 8.43 9.10 2kyiA6 GLY 55 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 2kyiA6 GLY 55 HA3 -0.03 0.02 0.71 -0.51 4.01 4.20 2kyiA6 GLU 56 H -0.03 0.75 0.25 -0.55 8.60 9.02 2kyiA6 GLU 56 HA -0.04 0.16 0.63 -0.75 4.29 4.28 2kyiA6 GLU 56 HB2 -0.03 0.11 0.02 -0.04 2.09 2.15 2kyiA6 GLU 56 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 2kyiA6 GLU 56 HG2 -0.03 -0.00 -0.09 -0.04 2.34 2.18 2kyiA6 GLU 56 HG3 -0.03 -0.12 0.13 -0.04 2.34 2.27 2kyiA6 LYS 57 H -0.04 0.17 0.14 -0.55 8.42 8.14 2kyiA6 LYS 57 HA -0.03 0.02 0.33 -0.75 4.32 3.89 2kyiA6 LYS 57 HB2 -0.04 0.05 0.19 -0.04 1.87 2.03 2kyiA6 LYS 57 HB3 -0.03 0.02 0.30 -0.04 1.79 2.04 2kyiA6 LYS 57 HG2 -0.03 -0.05 -0.17 -0.04 1.46 1.17 2kyiA6 LYS 57 HG3 -0.03 0.04 -0.02 -0.04 1.46 1.41 2kyiA6 LYS 57 HD2 -0.02 0.02 0.06 -0.04 1.69 1.70 2kyiA6 LYS 57 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.66 2kyiA6 LYS 57 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2kyiA6 LYS 57 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2kyiA6 LEU 58 H -0.05 0.44 -0.21 -0.55 8.37 8.01 2kyiA6 LEU 58 HA -0.01 0.09 0.18 -0.75 4.35 3.86 2kyiA6 LEU 58 HB2 -0.06 0.04 -0.09 -0.04 1.64 1.49 2kyiA6 LEU 58 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 2kyiA6 LEU 58 HG -0.01 -0.01 -0.31 -0.04 1.64 1.27 2kyiA6 LEU 58 HD13 -0.03 0.02 -0.50 -0.04 0.93 0.38 2kyiA6 LEU 58 HD23 -0.02 -0.02 -0.46 -0.04 0.89 0.35 2kyiA6 GLY 59 H 0.01 0.80 0.36 -0.55 8.43 9.06 2kyiA6 GLY 59 HA2 0.10 0.03 0.69 -0.51 4.01 4.32 2kyiA6 GLY 59 HA3 0.05 0.04 0.33 -0.51 4.01 3.92 2kyiA6 ILE 60 H 0.20 0.20 0.10 -0.55 8.25 8.21 2kyiA6 ILE 60 HA 0.09 0.20 1.00 -0.75 4.18 4.71 2kyiA6 ILE 60 HB 0.11 -0.04 -0.04 -0.04 1.89 1.89 2kyiA6 ILE 60 HG12 0.07 0.00 -0.13 -0.04 1.49 1.39 2kyiA6 ILE 60 HG13 0.05 0.30 -0.06 -0.04 1.21 1.45 2kyiA6 ILE 60 HG23 0.07 -0.00 0.12 -0.04 0.93 1.07 2kyiA6 ILE 60 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2kyiA6 LYS 61 H 0.10 0.27 0.08 -0.55 8.42 8.31 2kyiA6 LYS 61 HA 0.06 0.12 0.81 -0.75 4.32 4.55 2kyiA6 LYS 61 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 2kyiA6 LYS 61 HB3 0.09 0.01 0.20 -0.04 1.79 2.05 2kyiA6 LYS 61 HG2 0.05 -0.01 0.02 -0.04 1.46 1.48 2kyiA6 LYS 61 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.43 2kyiA6 LYS 61 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2kyiA6 LYS 61 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2kyiA6 LYS 61 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 2kyiA6 LYS 61 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2kyiA6 HIS 62 H 0.08 0.52 -0.10 -0.55 8.41 8.36 2kyiA6 HIS 62 HA -0.00 0.01 0.48 -0.75 4.63 4.36 2kyiA6 HIS 62 HB2 0.01 0.14 -0.19 -0.04 3.26 3.18 2kyiA6 HIS 62 HB3 -0.00 -0.05 -0.08 -0.04 3.20 3.02 2kyiA6 HIS 62 HD2 -0.02 0.30 -0.11 -0.04 6.97 7.09 2kyiA6 HIS 62 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.61 2kyiA6 LEU 63 H -0.38 0.10 0.07 -0.55 8.37 7.60 2kyiA6 LEU 63 HA -0.06 0.08 0.41 -0.75 4.35 4.02 2kyiA6 LEU 63 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.59 2kyiA6 LEU 63 HB3 -0.12 0.02 0.09 -0.04 1.64 1.59 2kyiA6 LEU 63 HG -0.12 -0.01 -0.38 -0.04 1.64 1.09 2kyiA6 LEU 63 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 2kyiA6 LEU 63 HD23 -0.46 -0.01 0.02 -0.04 0.89 0.40 2kyiA6 ASP 64 H -0.04 0.11 0.12 -0.55 8.40 8.04 2kyiA6 ASP 64 HA -0.04 0.08 0.31 -0.75 4.63 4.22 2kyiA6 ASP 64 HB2 -0.03 -0.02 0.23 -0.04 2.71 2.85 2kyiA6 ASP 64 HB3 -0.04 0.03 0.08 -0.04 2.70 2.73 2kyiA6 LEU 65 H 0.05 0.31 0.24 -0.55 8.37 8.42 2kyiA6 LEU 65 HA 0.02 0.03 0.33 -0.75 4.35 3.97 2kyiA6 LEU 65 HB2 -0.01 -0.04 -0.27 -0.04 1.64 1.28 2kyiA6 LEU 65 HB3 0.00 0.18 -0.03 -0.04 1.64 1.75 2kyiA6 LEU 65 HG 0.01 -0.18 -0.38 -0.04 1.64 1.05 2kyiA6 LEU 65 HD13 -0.01 0.06 -0.21 -0.04 0.93 0.73 2kyiA6 LEU 65 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 2kyiA6 LYS 66 H 0.02 0.81 0.29 -0.55 8.42 8.99 2kyiA6 LYS 66 HA 0.01 0.05 0.37 -0.75 4.32 4.00 2kyiA6 LYS 66 HB2 0.02 -0.02 -0.13 -0.04 1.87 1.70 2kyiA6 LYS 66 HB3 0.13 0.09 0.33 -0.04 1.79 2.30 2kyiA6 LYS 66 HG2 0.03 0.04 -0.19 -0.04 1.46 1.30 2kyiA6 LYS 66 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.40 2kyiA6 LYS 66 HD2 0.08 -0.00 0.01 -0.04 1.69 1.74 2kyiA6 LYS 66 HD3 0.02 0.00 -0.03 -0.04 1.68 1.64 2kyiA6 LYS 66 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2kyiA6 LYS 66 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2kyiA6 ALA 67 H 0.06 0.32 0.31 -0.55 8.40 8.54 2kyiA6 ALA 67 HA 0.02 0.23 0.83 -0.75 4.34 4.66 2kyiA6 ALA 67 HB3 0.02 0.00 0.00 -0.04 1.41 1.39 2kyiA6 GLY 68 H 0.03 0.25 0.00 -0.55 8.43 8.16 2kyiA6 GLY 68 HA2 -0.00 0.21 0.32 -0.51 4.01 4.03 2kyiA6 GLY 68 HA3 0.00 0.17 0.92 -0.51 4.01 4.59 2kyiA6 GLN 69 H 0.01 0.21 0.22 -0.55 8.47 8.36 2kyiA6 GLN 69 HA -0.05 0.24 1.11 -0.75 4.36 4.90 2kyiA6 GLN 69 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.06 2kyiA6 GLN 69 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 2kyiA6 GLN 69 HG2 -0.15 0.05 -0.24 -0.04 2.40 2.02 2kyiA6 GLN 69 HG3 -0.03 0.02 -0.01 -0.04 2.39 2.33 2kyiA6 GLN 69 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2kyiA6 GLN 69 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 2kyiA6 VAL 70 H -0.10 0.61 0.28 -0.55 8.24 8.48 2kyiA6 VAL 70 HA -0.28 0.18 0.95 -0.75 4.13 4.21 2kyiA6 VAL 70 HB -0.07 -0.02 -0.18 -0.04 2.12 1.81 2kyiA6 VAL 70 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.86 2kyiA6 VAL 70 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.70 2kyiA6 GLU 71 H -0.20 0.20 0.03 -0.55 8.60 8.09 2kyiA6 GLU 71 HA -0.01 0.29 0.91 -0.75 4.29 4.72 2kyiA6 GLU 71 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 2kyiA6 GLU 71 HB3 0.05 0.02 -0.05 -0.04 1.99 1.97 2kyiA6 GLU 71 HG2 -0.05 0.06 -0.17 -0.04 2.34 2.14 2kyiA6 GLU 71 HG3 -0.30 -0.07 -0.40 -0.04 2.34 1.53 2kyiA6 VAL 72 H 0.04 0.73 0.16 -0.55 8.24 8.61 2kyiA6 VAL 72 HA 0.07 0.16 0.92 -0.75 4.13 4.52 2kyiA6 VAL 72 HB 0.03 -0.00 0.03 -0.04 2.12 2.14 2kyiA6 VAL 72 HG13 0.04 0.00 -0.45 -0.04 0.97 0.53 2kyiA6 VAL 72 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 2kyiA6 GLU 73 H 0.06 0.60 0.23 -0.55 8.60 8.95 2kyiA6 GLU 73 HA -0.12 0.34 1.10 -0.75 4.29 4.85 2kyiA6 GLU 73 HB2 -0.23 0.02 -0.02 -0.04 2.09 1.81 2kyiA6 GLU 73 HB3 0.24 -0.05 -0.02 -0.04 1.99 2.12 2kyiA6 GLU 73 HG2 0.12 -0.04 0.17 -0.04 2.34 2.55 2kyiA6 GLU 73 HG3 0.04 0.03 0.23 -0.04 2.34 2.60 2kyiA6 GLY 74 H -0.17 0.56 0.22 -0.55 8.43 8.50 2kyiA6 GLY 74 HA2 -0.08 0.04 0.39 -0.51 4.01 3.85 2kyiA6 GLY 74 HA3 -0.05 0.13 0.33 -0.51 4.01 3.91 2kyiA6 LEU 75 H -0.05 0.38 0.17 -0.55 8.37 8.32 2kyiA6 LEU 75 HA -0.06 0.25 0.62 -0.75 4.35 4.41 2kyiA6 LEU 75 HB2 -0.04 0.03 0.22 -0.04 1.64 1.81 2kyiA6 LEU 75 HB3 -0.03 0.04 0.06 -0.04 1.64 1.66 2kyiA6 LEU 75 HG -0.05 -0.06 0.02 -0.04 1.64 1.52 2kyiA6 LEU 75 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2kyiA6 LEU 75 HD23 -0.05 0.02 -0.23 -0.04 0.89 0.60 2kyiA6 ILE 76 H -0.05 0.31 0.22 -0.55 8.25 8.18 2kyiA6 ILE 76 HA -0.03 -0.01 0.57 -0.75 4.18 3.96 2kyiA6 ILE 76 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 2kyiA6 ILE 76 HG12 -0.03 0.04 0.17 -0.04 1.49 1.62 2kyiA6 ILE 76 HG13 -0.02 0.04 -0.07 -0.04 1.21 1.12 2kyiA6 ILE 76 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.74 2kyiA6 ILE 76 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2kyiA6 ASP 77 H -0.02 0.68 0.63 -0.55 8.40 9.15 2kyiA6 ASP 77 HA -0.01 0.19 0.92 -0.75 4.63 4.97 2kyiA6 ASP 77 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 2kyiA6 ASP 77 HB3 -0.02 -0.03 -0.13 -0.04 2.70 2.49 2kyiA6 ALA 78 H -0.01 0.62 0.38 -0.55 8.40 8.84 2kyiA6 ALA 78 HA 0.00 0.14 0.66 -0.75 4.34 4.39 2kyiA6 ALA 78 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.31 2kyiA6 LEU 79 H 0.01 0.24 0.18 -0.55 8.37 8.25 2kyiA6 LEU 79 HA 0.01 0.30 1.05 -0.75 4.35 4.96 2kyiA6 LEU 79 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 2kyiA6 LEU 79 HB3 0.04 0.01 -0.03 -0.04 1.64 1.63 2kyiA6 LEU 79 HG 0.01 -0.05 -0.32 -0.04 1.64 1.24 2kyiA6 LEU 79 HD13 0.03 0.00 -0.07 -0.04 0.93 0.84 2kyiA6 LEU 79 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 2kyiA6 VAL 80 H -0.00 0.73 0.32 -0.55 8.24 8.74 2kyiA6 VAL 80 HA 0.04 0.17 1.02 -0.75 4.13 4.61 2kyiA6 VAL 80 HB -0.01 -0.03 0.15 -0.04 2.12 2.18 2kyiA6 VAL 80 HG13 0.01 0.00 -0.12 -0.04 0.97 0.83 2kyiA6 VAL 80 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2kyiA6 TYR 81 H 0.12 0.22 0.11 -0.55 8.29 8.19 2kyiA6 TYR 81 HA -0.03 0.36 1.03 -0.75 4.56 5.17 2kyiA6 TYR 81 HB2 -0.01 -0.06 -0.13 -0.04 3.06 2.82 2kyiA6 TYR 81 HB3 -0.01 -0.00 0.08 -0.04 2.98 3.00 2kyiA6 TYR 81 HD2 -0.02 0.08 -0.11 -0.04 7.15 7.05 2kyiA6 TYR 81 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 2kyiA6 PRO 82 HA 0.09 -0.05 0.48 -0.51 4.44 4.45 2kyiA6 PRO 82 HB2 -0.19 0.04 0.08 -0.04 2.28 2.16 2kyiA6 PRO 82 HB3 -0.14 -0.00 0.06 -0.04 2.02 1.90 2kyiA6 PRO 82 HG2 -0.19 0.01 0.10 -0.04 2.03 1.92 2kyiA6 PRO 82 HG3 -0.07 0.02 0.05 -0.04 2.03 2.00 2kyiA6 PRO 82 HD2 -0.16 0.14 0.36 -0.04 3.68 3.98 2kyiA6 PRO 82 HD3 -0.09 0.17 0.11 -0.04 3.65 3.80 2kyiA6 LEU 83 H 0.09 -0.06 0.27 -0.55 8.37 8.12 2kyiA6 LEU 83 HA 0.03 0.23 0.84 -0.75 4.35 4.69 2kyiA6 LEU 83 HB2 -0.03 0.01 0.12 -0.04 1.64 1.69 2kyiA6 LEU 83 HB3 0.00 0.11 -0.16 -0.04 1.64 1.54 2kyiA6 LEU 83 HG -0.02 0.01 -0.21 -0.04 1.64 1.37 2kyiA6 LEU 83 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2kyiA6 LEU 83 HD23 0.03 0.00 0.11 -0.04 0.89 0.99 2kyiA6 GLU 84 H 0.09 -0.16 0.12 -0.55 8.60 8.11 2kyiA6 GLU 84 HA -0.14 0.11 0.39 -0.75 4.29 3.90 2kyiA6 GLU 84 HB2 -0.03 -0.16 0.23 -0.04 2.09 2.08 2kyiA6 GLU 84 HB3 -0.05 0.06 0.11 -0.04 1.99 2.07 2kyiA6 GLU 84 HG2 0.02 0.06 0.08 -0.04 2.34 2.45 2kyiA6 GLU 84 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 2kyiA6 HIS 85 H -0.03 0.14 0.03 -0.55 8.41 8.01 2kyiA6 HIS 85 HA 0.03 0.12 0.45 -0.75 4.63 4.47 2kyiA6 HIS 85 HB2 -0.03 -0.08 -0.01 -0.04 3.26 3.10 2kyiA6 HIS 85 HB3 -0.04 0.01 -0.03 -0.04 3.20 3.10 2kyiA6 HIS 85 HD2 -0.01 -0.03 0.14 -0.04 6.97 7.02 2kyiA6 HIS 85 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 2kyiA6 HIS 86 H 0.16 0.26 0.09 -0.55 8.41 8.38 2kyiA6 HIS 86 HA 0.13 0.16 0.87 -0.75 4.63 5.03 2kyiA6 HIS 86 HB2 -0.01 0.02 -0.05 -0.04 3.26 3.18 2kyiA6 HIS 86 HB3 0.00 0.12 0.08 -0.04 3.20 3.36 2kyiA6 HIS 86 HD2 0.03 -0.08 -0.42 -0.04 6.97 6.45 2kyiA6 HIS 86 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2kyiA6 HIS 87 H 0.26 0.13 0.12 -0.55 8.41 8.38 2kyiA6 HIS 87 HA 0.03 0.22 0.86 -0.75 4.63 4.99 2kyiA6 HIS 87 HB2 0.06 0.04 -0.02 -0.04 3.26 3.30 2kyiA6 HIS 87 HB3 0.09 -0.14 0.05 -0.04 3.20 3.16 2kyiA6 HIS 87 HD2 0.00 -0.03 -0.24 -0.04 6.97 6.66 2kyiA6 HIS 87 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2kyiA6 HIS 88 H 0.31 0.06 0.03 -0.55 8.41 8.26 2kyiA6 HIS 88 HA 0.12 0.25 0.90 -0.75 4.63 5.14 2kyiA6 HIS 88 HB2 0.11 -0.11 0.21 -0.04 3.26 3.44 2kyiA6 HIS 88 HB3 0.10 0.08 0.10 -0.04 3.20 3.44 2kyiA6 HIS 88 HD2 0.05 -0.04 -0.02 -0.04 6.97 6.92 2kyiA6 HIS 88 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 2kyiA6 HIS 89 H 0.29 0.19 0.10 -0.55 8.41 8.44 2kyiA6 HIS 89 HA 0.11 0.01 0.39 -0.75 4.63 4.39 2kyiA6 HIS 89 HB2 0.08 0.31 0.07 -0.04 3.26 3.68 2kyiA6 HIS 89 HB3 0.07 -0.02 -0.13 -0.04 3.20 3.08 2kyiA6 HIS 89 HD2 0.05 0.03 0.06 -0.04 6.97 7.07 2kyiA6 HIS 89 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2kyiA6 HIS 90 H -0.25 0.21 0.04 -0.55 8.41 7.87 2kyiA6 HIS 90 HA -0.19 0.23 0.46 -0.75 4.63 4.37 2kyiA6 HIS 90 HB2 -0.04 0.01 -0.19 -0.04 3.26 3.00 2kyiA6 HIS 90 HB3 -0.07 0.01 0.03 -0.04 3.20 3.13 2kyiA6 HIS 90 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.89 2kyiA6 HIS 90 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71