============================================================================= 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 -2.916 5.291 -9.109 -99.200 -91.000 PHE 18 1.000 -15.917 2.684 -1.153 -99.200 -91.000 HIS 43 0.900 -10.545 -0.132 -11.214 -99.200 -91.000 TYR 62 0.840 -1.803 -5.887 3.965 -99.200 -91.000 HIS 66 0.900 -3.558 -12.386 15.505 -99.200 -91.000 HIS 67 0.900 -0.126 -5.200 18.780 -99.200 -91.000 HIS 68 0.900 -5.018 -3.057 12.520 -99.200 -91.000 HIS 69 0.900 -9.470 -9.092 12.129 -99.200 -91.000 HIS 70 0.900 -11.441 -12.387 17.011 -99.200 -91.000 HIS 71 0.900 -5.017 -9.214 22.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA14 MET 20 HA 0.00 -0.10 0.18 -0.75 4.52 3.85 2kyiA14 MET 20 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 2kyiA14 MET 20 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 2kyiA14 MET 20 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 2kyiA14 MET 20 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 2kyiA14 MET 20 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 2kyiA14 ASP 21 H 0.00 0.15 -0.06 -0.55 8.40 7.94 2kyiA14 ASP 21 HA 0.01 0.04 0.49 -0.75 4.63 4.42 2kyiA14 ASP 21 HB2 0.00 0.16 -0.16 -0.04 2.71 2.67 2kyiA14 ASP 21 HB3 0.00 -0.02 0.12 -0.04 2.70 2.76 2kyiA14 ASN 22 H 0.01 0.02 0.09 -0.55 8.53 8.10 2kyiA14 ASN 22 HA 0.01 0.12 0.41 -0.75 4.76 4.54 2kyiA14 ASN 22 HB2 0.00 0.23 0.03 -0.04 2.88 3.10 2kyiA14 ASN 22 HB3 0.00 -0.10 -0.12 -0.04 2.79 2.54 2kyiA14 ASN 22 HD21 0.00 0.03 0.12 -0.04 7.03 7.13 2kyiA14 ASN 22 HD22 -0.00 0.14 0.05 -0.04 7.74 7.88 2kyiA14 ARG 23 H 0.01 -0.07 0.09 -0.55 8.46 7.94 2kyiA14 ARG 23 HA 0.02 0.27 0.31 -0.75 4.34 4.19 2kyiA14 ARG 23 HB2 0.02 -0.05 0.14 -0.04 1.90 1.98 2kyiA14 ARG 23 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 2kyiA14 ARG 23 HG2 0.02 -0.05 -0.13 -0.04 1.67 1.47 2kyiA14 ARG 23 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2kyiA14 ARG 23 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2kyiA14 ARG 23 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2kyiA14 GLN 24 H 0.03 0.41 0.55 -0.55 8.47 8.92 2kyiA14 GLN 24 HA 0.07 0.18 0.97 -0.75 4.36 4.82 2kyiA14 GLN 24 HB2 0.02 0.00 0.13 -0.04 2.15 2.26 2kyiA14 GLN 24 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 2kyiA14 GLN 24 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.34 2kyiA14 GLN 24 HG3 0.02 0.22 -0.12 -0.04 2.39 2.47 2kyiA14 GLN 24 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2kyiA14 GLN 24 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2kyiA14 PHE 25 H 0.14 0.20 0.18 -0.55 8.34 8.30 2kyiA14 PHE 25 HA 0.01 0.31 1.17 -0.75 4.62 5.35 2kyiA14 PHE 25 HB2 0.01 0.01 -0.06 -0.04 3.15 3.07 2kyiA14 PHE 25 HB3 0.01 -0.03 0.13 -0.04 3.06 3.13 2kyiA14 PHE 25 HD2 0.02 0.03 -0.14 -0.04 7.28 7.14 2kyiA14 PHE 25 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 2kyiA14 PHE 25 HZ 0.04 -0.01 -0.13 -0.04 7.32 7.18 2kyiA14 LEU 26 H -0.22 0.91 0.35 -0.55 8.37 8.86 2kyiA14 LEU 26 HA -0.35 0.15 1.00 -0.75 4.35 4.40 2kyiA14 LEU 26 HB2 -0.11 0.01 -0.12 -0.04 1.64 1.39 2kyiA14 LEU 26 HB3 -0.12 0.00 0.09 -0.04 1.64 1.57 2kyiA14 LEU 26 HG -0.12 -0.01 -0.35 -0.04 1.64 1.12 2kyiA14 LEU 26 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 2kyiA14 LEU 26 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2kyiA14 SER 27 H -0.37 0.23 0.12 -0.55 8.46 7.90 2kyiA14 SER 27 HA -0.18 0.29 1.16 -0.75 4.49 5.01 2kyiA14 SER 27 HB2 -0.30 -0.01 -0.09 -0.04 3.95 3.52 2kyiA14 SER 27 HB3 -0.18 -0.01 0.09 -0.04 3.93 3.78 2kyiA14 LEU 28 H -0.05 0.79 0.29 -0.55 8.37 8.85 2kyiA14 LEU 28 HA -0.01 0.15 0.90 -0.75 4.35 4.63 2kyiA14 LEU 28 HB2 -0.01 -0.01 -0.10 -0.04 1.64 1.48 2kyiA14 LEU 28 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 2kyiA14 LEU 28 HG 0.03 -0.02 -0.46 -0.04 1.64 1.16 2kyiA14 LEU 28 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 2kyiA14 LEU 28 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 2kyiA14 THR 29 H 0.01 0.23 0.12 -0.55 8.28 8.09 2kyiA14 THR 29 HA 0.03 0.15 1.02 -0.75 4.39 4.83 2kyiA14 THR 29 HB 0.01 0.02 0.14 -0.04 4.32 4.45 2kyiA14 THR 29 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.01 2kyiA14 GLY 30 H 0.03 0.66 0.27 -0.55 8.43 8.85 2kyiA14 GLY 30 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 2kyiA14 GLY 30 HA3 0.02 0.13 0.85 -0.51 4.01 4.50 2kyiA14 VAL 31 H 0.03 0.58 0.37 -0.55 8.24 8.68 2kyiA14 VAL 31 HA 0.03 0.06 0.89 -0.75 4.13 4.36 2kyiA14 VAL 31 HB 0.02 0.02 0.02 -0.04 2.12 2.14 2kyiA14 VAL 31 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.70 2kyiA14 VAL 31 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 2kyiA14 SER 32 H 0.02 0.47 0.43 -0.55 8.46 8.83 2kyiA14 SER 32 HA 0.01 0.15 0.73 -0.75 4.49 4.64 2kyiA14 SER 32 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2kyiA14 SER 32 HB3 0.02 -0.03 -0.06 -0.04 3.93 3.81 2kyiA14 LYS 33 H 0.01 0.33 0.15 -0.55 8.42 8.36 2kyiA14 LYS 33 HA 0.01 0.05 0.38 -0.75 4.32 4.00 2kyiA14 LYS 33 HB2 0.01 0.25 -0.03 -0.04 1.87 2.06 2kyiA14 LYS 33 HB3 0.01 -0.08 -0.11 -0.04 1.79 1.56 2kyiA14 LYS 33 HG2 0.01 0.09 -0.18 -0.04 1.46 1.33 2kyiA14 LYS 33 HG3 0.00 -0.02 0.13 -0.04 1.46 1.53 2kyiA14 LYS 33 HD2 0.00 0.01 -0.00 -0.04 1.69 1.67 2kyiA14 LYS 33 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.51 2kyiA14 LYS 33 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2kyiA14 LYS 33 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 2kyiA14 VAL 34 H 0.01 0.21 0.13 -0.55 8.24 8.04 2kyiA14 VAL 34 HA 0.02 0.06 1.10 -0.75 4.13 4.56 2kyiA14 VAL 34 HB 0.02 0.02 -0.01 -0.04 2.12 2.12 2kyiA14 VAL 34 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2kyiA14 VAL 34 HG23 0.10 -0.00 -0.22 -0.04 0.95 0.79 2kyiA14 GLN 35 H 0.02 0.62 0.30 -0.55 8.47 8.86 2kyiA14 GLN 35 HA 0.01 0.15 0.71 -0.75 4.36 4.48 2kyiA14 GLN 35 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 2kyiA14 GLN 35 HB3 0.01 0.00 0.01 -0.04 2.02 1.99 2kyiA14 GLN 35 HG2 -0.00 0.03 -0.10 -0.04 2.40 2.28 2kyiA14 GLN 35 HG3 -0.01 -0.05 -0.14 -0.04 2.39 2.15 2kyiA14 GLN 35 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 2kyiA14 GLN 35 HE22 -0.09 -0.00 -0.09 -0.04 7.69 7.47 2kyiA14 SER 36 H 0.03 0.26 0.28 -0.55 8.46 8.48 2kyiA14 SER 36 HA 0.06 0.21 0.93 -0.75 4.49 4.93 2kyiA14 SER 36 HB2 0.01 -0.05 0.10 -0.04 3.95 3.96 2kyiA14 SER 36 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 2kyiA14 PHE 37 H 0.15 0.24 0.09 -0.55 8.34 8.27 2kyiA14 PHE 37 HA -0.02 0.13 0.99 -0.75 4.62 4.97 2kyiA14 PHE 37 HB2 -0.01 0.01 -0.08 -0.04 3.15 3.03 2kyiA14 PHE 37 HB3 -0.01 0.01 0.15 -0.04 3.06 3.18 2kyiA14 PHE 37 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.15 2kyiA14 PHE 37 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.26 2kyiA14 PHE 37 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.17 2kyiA14 ASP 38 H -0.27 0.35 0.09 -0.55 8.40 8.02 2kyiA14 ASP 38 HA -0.18 0.24 0.85 -0.75 4.63 4.79 2kyiA14 ASP 38 HB2 -0.07 0.03 -0.02 -0.04 2.71 2.62 2kyiA14 ASP 38 HB3 -0.11 0.28 0.19 -0.04 2.70 3.02 2kyiA14 PRO 39 HA -0.27 0.10 0.28 -0.51 4.44 4.04 2kyiA14 PRO 39 HB2 -0.07 0.04 0.00 -0.04 2.28 2.21 2kyiA14 PRO 39 HB3 -0.07 0.00 0.10 -0.04 2.02 2.01 2kyiA14 PRO 39 HG2 -0.04 0.08 0.07 -0.04 2.03 2.10 2kyiA14 PRO 39 HG3 -0.06 0.07 0.04 -0.04 2.03 2.05 2kyiA14 PRO 39 HD2 -0.09 0.12 0.20 -0.04 3.68 3.86 2kyiA14 PRO 39 HD3 -0.13 0.24 0.17 -0.04 3.65 3.89 2kyiA14 LYS 40 H -0.12 0.05 -0.54 -0.55 8.42 7.25 2kyiA14 LYS 40 HA -0.07 0.29 0.88 -0.75 4.32 4.66 2kyiA14 LYS 40 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.78 2kyiA14 LYS 40 HB3 -0.04 0.06 0.22 -0.04 1.79 1.98 2kyiA14 LYS 40 HG2 -0.04 0.04 0.16 -0.04 1.46 1.58 2kyiA14 LYS 40 HG3 -0.05 -0.14 -0.13 -0.04 1.46 1.11 2kyiA14 LYS 40 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2kyiA14 LYS 40 HD3 -0.03 0.04 0.05 -0.04 1.68 1.70 2kyiA14 LYS 40 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 2kyiA14 LYS 40 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 2kyiA14 GLU 41 H -0.14 0.26 -0.24 -0.55 8.60 7.93 2kyiA14 GLU 41 HA -0.08 0.44 0.75 -0.75 4.29 4.65 2kyiA14 GLU 41 HB2 -0.05 0.10 -0.25 -0.04 2.09 1.85 2kyiA14 GLU 41 HB3 -0.05 -0.09 0.01 -0.04 1.99 1.81 2kyiA14 GLU 41 HG2 -0.04 -0.04 -0.28 -0.04 2.34 1.94 2kyiA14 GLU 41 HG3 -0.04 0.05 -0.19 -0.04 2.34 2.13 2kyiA14 ILE 42 H -0.09 0.60 0.28 -0.55 8.25 8.50 2kyiA14 ILE 42 HA -0.09 0.12 1.08 -0.75 4.18 4.54 2kyiA14 ILE 42 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 2kyiA14 ILE 42 HG12 -0.45 -0.10 -0.04 -0.04 1.49 0.86 2kyiA14 ILE 42 HG13 -0.22 0.02 -0.13 -0.04 1.21 0.84 2kyiA14 ILE 42 HG23 0.07 0.00 -0.12 -0.04 0.93 0.85 2kyiA14 ILE 42 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.70 2kyiA14 LEU 43 H -0.01 0.68 0.37 -0.55 8.37 8.86 2kyiA14 LEU 43 HA -0.05 0.31 1.07 -0.75 4.35 4.93 2kyiA14 LEU 43 HB2 -0.01 -0.23 0.32 -0.04 1.64 1.68 2kyiA14 LEU 43 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 2kyiA14 LEU 43 HG -0.02 0.03 -0.13 -0.04 1.64 1.47 2kyiA14 LEU 43 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2kyiA14 LEU 43 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 2kyiA14 LEU 44 H -0.07 0.81 0.32 -0.55 8.37 8.89 2kyiA14 LEU 44 HA -0.00 0.07 0.99 -0.75 4.35 4.65 2kyiA14 LEU 44 HB2 -0.06 0.00 0.17 -0.04 1.64 1.71 2kyiA14 LEU 44 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 2kyiA14 LEU 44 HG -0.02 -0.01 -0.19 -0.04 1.64 1.38 2kyiA14 LEU 44 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 2kyiA14 LEU 44 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 2kyiA14 GLU 45 H -0.00 0.53 0.36 -0.55 8.60 8.94 2kyiA14 GLU 45 HA -0.01 0.10 0.89 -0.75 4.29 4.52 2kyiA14 GLU 45 HB2 -0.01 -0.07 -0.04 -0.04 2.09 1.94 2kyiA14 GLU 45 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 2kyiA14 GLU 45 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 2kyiA14 GLU 45 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.21 2kyiA14 THR 46 H 0.05 0.63 0.40 -0.55 8.28 8.82 2kyiA14 THR 46 HA 0.04 -0.08 1.03 -0.75 4.39 4.62 2kyiA14 THR 46 HB 0.10 0.04 0.19 -0.04 4.32 4.61 2kyiA14 THR 46 HG23 0.07 -0.03 -0.20 -0.04 1.22 1.02 2kyiA14 ILE 47 H 0.04 0.41 0.21 -0.55 8.25 8.37 2kyiA14 ILE 47 HA 0.02 -0.01 0.34 -0.75 4.18 3.77 2kyiA14 ILE 47 HB 0.01 0.00 0.20 -0.04 1.89 2.06 2kyiA14 ILE 47 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2kyiA14 ILE 47 HG13 0.02 0.21 0.23 -0.04 1.21 1.63 2kyiA14 ILE 47 HG23 0.00 0.00 -0.05 -0.04 0.93 0.85 2kyiA14 ILE 47 HD13 0.01 -0.00 0.07 -0.04 0.88 0.91 2kyiA14 GLN 48 H 0.02 0.16 0.32 -0.55 8.47 8.43 2kyiA14 GLN 48 HA 0.02 -0.01 0.34 -0.75 4.36 3.96 2kyiA14 GLN 48 HB2 0.01 0.14 -0.10 -0.04 2.15 2.16 2kyiA14 GLN 48 HB3 0.01 -0.02 0.19 -0.04 2.02 2.17 2kyiA14 GLN 48 HG2 0.01 -0.08 -0.09 -0.04 2.40 2.20 2kyiA14 GLN 48 HG3 0.01 0.01 -0.03 -0.04 2.39 2.33 2kyiA14 GLN 48 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2kyiA14 GLN 48 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2kyiA14 GLY 49 H 0.06 0.48 -0.26 -0.55 8.43 8.16 2kyiA14 GLY 49 HA2 0.09 0.04 0.44 -0.51 4.01 4.07 2kyiA14 GLY 49 HA3 0.15 0.09 0.18 -0.51 4.01 3.91 2kyiA14 VAL 50 H 0.10 0.18 0.13 -0.55 8.24 8.11 2kyiA14 VAL 50 HA -0.02 0.25 1.13 -0.75 4.13 4.74 2kyiA14 VAL 50 HB -0.12 -0.02 0.09 -0.04 2.12 2.02 2kyiA14 VAL 50 HG13 -0.10 0.00 -0.29 -0.04 0.97 0.54 2kyiA14 VAL 50 HG23 -0.14 -0.01 -0.12 -0.04 0.95 0.64 2kyiA14 LEU 51 H -0.15 0.77 0.36 -0.55 8.37 8.80 2kyiA14 LEU 51 HA -0.80 0.22 0.86 -0.75 4.35 3.87 2kyiA14 LEU 51 HB2 -0.89 -0.00 -0.04 -0.04 1.64 0.67 2kyiA14 LEU 51 HB3 -0.24 -0.03 0.17 -0.04 1.64 1.49 2kyiA14 LEU 51 HG -0.23 -0.03 -0.38 -0.04 1.64 0.96 2kyiA14 LEU 51 HD13 -0.53 0.03 -0.21 -0.04 0.93 0.17 2kyiA14 LEU 51 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.65 2kyiA14 SER 52 H -0.23 0.90 0.34 -0.55 8.46 8.93 2kyiA14 SER 52 HA -0.07 0.17 0.98 -0.75 4.49 4.81 2kyiA14 SER 52 HB2 -0.01 -0.03 0.22 -0.04 3.95 4.09 2kyiA14 SER 52 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2kyiA14 ILE 53 H -0.08 0.75 0.29 -0.55 8.25 8.66 2kyiA14 ILE 53 HA -0.07 0.21 1.01 -0.75 4.18 4.57 2kyiA14 ILE 53 HB -0.07 -0.09 0.19 -0.04 1.89 1.88 2kyiA14 ILE 53 HG12 -0.09 -0.01 -0.15 -0.04 1.49 1.19 2kyiA14 ILE 53 HG13 -0.10 0.07 -0.13 -0.04 1.21 1.01 2kyiA14 ILE 53 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.66 2kyiA14 ILE 53 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2kyiA14 LYS 54 H -0.05 0.74 0.40 -0.55 8.42 8.95 2kyiA14 LYS 54 HA -0.05 0.29 1.06 -0.75 4.32 4.87 2kyiA14 LYS 54 HB2 -0.03 -0.11 0.21 -0.04 1.87 1.90 2kyiA14 LYS 54 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 2kyiA14 LYS 54 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.40 2kyiA14 LYS 54 HG3 -0.03 0.02 -0.13 -0.04 1.46 1.27 2kyiA14 LYS 54 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 2kyiA14 LYS 54 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2kyiA14 LYS 54 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kyiA14 LYS 54 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kyiA14 GLY 55 H -0.04 0.86 0.34 -0.55 8.43 9.03 2kyiA14 GLY 55 HA2 -0.03 0.10 0.34 -0.51 4.01 3.92 2kyiA14 GLY 55 HA3 -0.03 0.00 0.38 -0.51 4.01 3.86 2kyiA14 GLU 56 H -0.02 0.58 0.02 -0.55 8.60 8.63 2kyiA14 GLU 56 HA -0.03 0.14 0.89 -0.75 4.29 4.53 2kyiA14 GLU 56 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 2kyiA14 GLU 56 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.98 2kyiA14 GLU 56 HG2 -0.02 0.07 -0.07 -0.04 2.34 2.28 2kyiA14 GLU 56 HG3 -0.02 0.07 -0.10 -0.04 2.34 2.26 2kyiA14 LYS 57 H -0.04 0.17 0.04 -0.55 8.42 8.04 2kyiA14 LYS 57 HA -0.03 -0.01 0.35 -0.75 4.32 3.89 2kyiA14 LYS 57 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.79 2kyiA14 LYS 57 HB3 -0.00 0.08 0.12 -0.04 1.79 1.94 2kyiA14 LYS 57 HG2 0.01 0.00 0.15 -0.04 1.46 1.59 2kyiA14 LYS 57 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2kyiA14 LYS 57 HD2 0.00 -0.00 0.02 -0.04 1.69 1.68 2kyiA14 LYS 57 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 2kyiA14 LYS 57 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2kyiA14 LYS 57 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 2kyiA14 LEU 58 H -0.07 0.43 -0.03 -0.55 8.37 8.15 2kyiA14 LEU 58 HA -0.01 0.16 0.34 -0.75 4.35 4.08 2kyiA14 LEU 58 HB2 -0.13 0.01 -0.04 -0.04 1.64 1.44 2kyiA14 LEU 58 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.48 2kyiA14 LEU 58 HG -0.03 0.01 -0.35 -0.04 1.64 1.23 2kyiA14 LEU 58 HD13 -0.05 0.05 -0.64 -0.04 0.93 0.25 2kyiA14 LEU 58 HD23 -0.08 -0.01 -0.34 -0.04 0.89 0.42 2kyiA14 GLY 59 H 0.03 0.75 0.12 -0.55 8.43 8.78 2kyiA14 GLY 59 HA2 0.08 -0.06 0.49 -0.51 4.01 4.01 2kyiA14 GLY 59 HA3 0.05 0.07 0.38 -0.51 4.01 4.00 2kyiA14 ILE 60 H 0.12 0.12 0.23 -0.55 8.25 8.17 2kyiA14 ILE 60 HA 0.05 0.40 0.80 -0.75 4.18 4.67 2kyiA14 ILE 60 HB -0.05 0.16 0.14 -0.04 1.89 2.10 2kyiA14 ILE 60 HG12 0.14 -0.06 0.02 -0.04 1.49 1.55 2kyiA14 ILE 60 HG13 0.00 -0.06 -0.47 -0.04 1.21 0.64 2kyiA14 ILE 60 HG23 0.21 0.02 -0.01 -0.04 0.93 1.11 2kyiA14 ILE 60 HD13 -0.11 0.01 -0.18 -0.04 0.88 0.55 2kyiA14 LYS 61 H 0.06 -0.02 -0.18 -0.55 8.42 7.72 2kyiA14 LYS 61 HA 0.05 -0.02 0.32 -0.75 4.32 3.92 2kyiA14 LYS 61 HB2 0.07 -0.01 -0.18 -0.04 1.87 1.71 2kyiA14 LYS 61 HB3 0.13 0.21 0.26 -0.04 1.79 2.35 2kyiA14 LYS 61 HG2 0.10 -0.01 -0.19 -0.04 1.46 1.32 2kyiA14 LYS 61 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 2kyiA14 LYS 61 HD2 0.03 0.00 -0.07 -0.04 1.69 1.62 2kyiA14 LYS 61 HD3 0.12 0.02 -0.05 -0.04 1.68 1.72 2kyiA14 LYS 61 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2kyiA14 LYS 61 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2kyiA14 HIS 62 H -0.04 0.94 -0.03 -0.55 8.41 8.74 2kyiA14 HIS 62 HA 0.01 0.09 0.85 -0.75 4.63 4.82 2kyiA14 HIS 62 HB2 0.01 -0.07 -0.02 -0.04 3.26 3.14 2kyiA14 HIS 62 HB3 0.02 -0.01 -0.11 -0.04 3.20 3.05 2kyiA14 HIS 62 HD2 0.01 -0.01 -0.49 -0.04 6.97 6.43 2kyiA14 HIS 62 HE1 0.06 -0.06 -0.06 -0.04 7.75 7.65 2kyiA14 LEU 63 H 0.05 0.07 0.03 -0.55 8.37 7.97 2kyiA14 LEU 63 HA -0.11 0.21 0.85 -0.75 4.35 4.55 2kyiA14 LEU 63 HB2 -0.12 0.00 0.05 -0.04 1.64 1.54 2kyiA14 LEU 63 HB3 -0.04 -0.18 0.23 -0.04 1.64 1.61 2kyiA14 LEU 63 HG -0.05 0.19 -0.08 -0.04 1.64 1.66 2kyiA14 LEU 63 HD13 -0.15 0.00 -0.01 -0.04 0.93 0.72 2kyiA14 LEU 63 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.73 2kyiA14 ASP 64 H 0.02 0.03 0.12 -0.55 8.40 8.02 2kyiA14 ASP 64 HA 0.04 0.01 0.29 -0.75 4.63 4.22 2kyiA14 ASP 64 HB2 0.27 0.27 -0.31 -0.04 2.71 2.91 2kyiA14 ASP 64 HB3 0.06 -0.25 0.12 -0.04 2.70 2.60 2kyiA14 LEU 65 H 0.05 0.04 0.01 -0.55 8.37 7.92 2kyiA14 LEU 65 HA 0.05 0.17 0.29 -0.75 4.35 4.10 2kyiA14 LEU 65 HB2 0.02 0.21 -0.01 -0.04 1.64 1.81 2kyiA14 LEU 65 HB3 0.02 -0.20 0.08 -0.04 1.64 1.50 2kyiA14 LEU 65 HG 0.02 0.01 -0.26 -0.04 1.64 1.38 2kyiA14 LEU 65 HD13 0.02 0.02 -0.07 -0.04 0.93 0.85 2kyiA14 LEU 65 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2kyiA14 LYS 66 H 0.02 0.17 0.11 -0.55 8.42 8.16 2kyiA14 LYS 66 HA 0.01 0.08 0.40 -0.75 4.32 4.06 2kyiA14 LYS 66 HB2 0.02 0.04 0.07 -0.04 1.87 1.95 2kyiA14 LYS 66 HB3 0.00 0.08 0.14 -0.04 1.79 1.97 2kyiA14 LYS 66 HG2 0.00 0.06 0.06 -0.04 1.46 1.54 2kyiA14 LYS 66 HG3 0.01 -0.19 -0.05 -0.04 1.46 1.19 2kyiA14 LYS 66 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 2kyiA14 LYS 66 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 2kyiA14 LYS 66 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2kyiA14 LYS 66 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 2kyiA14 ALA 67 H 0.02 0.17 0.41 -0.55 8.40 8.46 2kyiA14 ALA 67 HA 0.01 0.16 0.60 -0.75 4.34 4.36 2kyiA14 ALA 67 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 2kyiA14 GLY 68 H 0.04 0.60 0.01 -0.55 8.43 8.53 2kyiA14 GLY 68 HA2 0.03 0.11 0.26 -0.51 4.01 3.91 2kyiA14 GLY 68 HA3 0.03 0.16 0.78 -0.51 4.01 4.47 2kyiA14 GLN 69 H 0.07 0.10 0.14 -0.55 8.47 8.22 2kyiA14 GLN 69 HA 0.05 0.30 1.23 -0.75 4.36 5.18 2kyiA14 GLN 69 HB2 0.07 0.05 -0.13 -0.04 2.15 2.10 2kyiA14 GLN 69 HB3 0.05 -0.04 -0.05 -0.04 2.02 1.94 2kyiA14 GLN 69 HG2 0.06 -0.10 0.08 -0.04 2.40 2.39 2kyiA14 GLN 69 HG3 0.15 0.05 0.08 -0.04 2.39 2.62 2kyiA14 GLN 69 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 2kyiA14 GLN 69 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 2kyiA14 VAL 70 H 0.03 0.70 0.35 -0.55 8.24 8.77 2kyiA14 VAL 70 HA -0.08 0.24 0.93 -0.75 4.13 4.46 2kyiA14 VAL 70 HB -0.02 0.02 -0.12 -0.04 2.12 1.95 2kyiA14 VAL 70 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2kyiA14 VAL 70 HG23 -0.10 0.05 0.01 -0.04 0.95 0.88 2kyiA14 GLU 71 H -0.17 0.33 0.26 -0.55 8.60 8.48 2kyiA14 GLU 71 HA -0.06 0.24 1.23 -0.75 4.29 4.95 2kyiA14 GLU 71 HB2 0.46 0.01 -0.04 -0.04 2.09 2.48 2kyiA14 GLU 71 HB3 0.21 -0.07 -0.09 -0.04 1.99 2.00 2kyiA14 GLU 71 HG2 0.05 -0.00 0.20 -0.04 2.34 2.55 2kyiA14 GLU 71 HG3 0.21 0.10 -0.04 -0.04 2.34 2.56 2kyiA14 VAL 72 H -0.08 0.85 0.38 -0.55 8.24 8.84 2kyiA14 VAL 72 HA 0.08 0.32 0.75 -0.75 4.13 4.52 2kyiA14 VAL 72 HB 0.01 -0.04 -0.20 -0.04 2.12 1.85 2kyiA14 VAL 72 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.62 2kyiA14 VAL 72 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.82 2kyiA14 GLU 73 H 0.11 0.70 0.18 -0.55 8.60 9.04 2kyiA14 GLU 73 HA 0.15 0.35 1.03 -0.75 4.29 5.06 2kyiA14 GLU 73 HB2 0.12 0.02 0.01 -0.04 2.09 2.21 2kyiA14 GLU 73 HB3 0.33 -0.06 -0.06 -0.04 1.99 2.17 2kyiA14 GLU 73 HG2 0.10 0.11 0.06 -0.04 2.34 2.57 2kyiA14 GLU 73 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 2kyiA14 GLY 74 H 0.06 0.59 0.34 -0.55 8.43 8.87 2kyiA14 GLY 74 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 2kyiA14 GLY 74 HA3 0.01 0.32 0.55 -0.51 4.01 4.38 2kyiA14 LEU 75 H 0.00 0.74 0.22 -0.55 8.37 8.78 2kyiA14 LEU 75 HA 0.00 0.13 0.47 -0.75 4.35 4.19 2kyiA14 LEU 75 HB2 -0.01 -0.03 0.28 -0.04 1.64 1.84 2kyiA14 LEU 75 HB3 -0.00 0.06 0.11 -0.04 1.64 1.77 2kyiA14 LEU 75 HG -0.00 0.01 0.01 -0.04 1.64 1.62 2kyiA14 LEU 75 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2kyiA14 LEU 75 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 2kyiA14 ILE 76 H 0.00 0.37 0.06 -0.55 8.25 8.13 2kyiA14 ILE 76 HA -0.02 -0.05 0.47 -0.75 4.18 3.83 2kyiA14 ILE 76 HB -0.02 0.04 -0.08 -0.04 1.89 1.78 2kyiA14 ILE 76 HG12 0.00 0.04 0.16 -0.04 1.49 1.65 2kyiA14 ILE 76 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.18 2kyiA14 ILE 76 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2kyiA14 ILE 76 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 2kyiA14 ASP 77 H -0.03 0.70 0.15 -0.55 8.40 8.67 2kyiA14 ASP 77 HA -0.01 0.16 0.75 -0.75 4.63 4.77 2kyiA14 ASP 77 HB2 -0.03 -0.11 -0.01 -0.04 2.71 2.53 2kyiA14 ASP 77 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.61 2kyiA14 ALA 78 H -0.03 0.30 0.24 -0.55 8.40 8.37 2kyiA14 ALA 78 HA -0.02 0.14 0.72 -0.75 4.34 4.42 2kyiA14 ALA 78 HB3 -0.03 0.03 -0.14 -0.04 1.41 1.24 2kyiA14 LEU 79 H -0.03 0.22 0.15 -0.55 8.37 8.17 2kyiA14 LEU 79 HA -0.07 0.22 0.99 -0.75 4.35 4.74 2kyiA14 LEU 79 HB2 -0.01 -0.00 0.15 -0.04 1.64 1.74 2kyiA14 LEU 79 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.54 2kyiA14 LEU 79 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 2kyiA14 LEU 79 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 2kyiA14 LEU 79 HD23 -0.03 0.01 -0.34 -0.04 0.89 0.49 2kyiA14 VAL 80 H -0.12 0.60 0.22 -0.55 8.24 8.39 2kyiA14 VAL 80 HA -0.07 0.16 1.06 -0.75 4.13 4.53 2kyiA14 VAL 80 HB -0.17 -0.02 0.13 -0.04 2.12 2.03 2kyiA14 VAL 80 HG13 -0.50 0.00 -0.11 -0.04 0.97 0.33 2kyiA14 VAL 80 HG23 -0.11 0.00 -0.24 -0.04 0.95 0.55 2kyiA14 TYR 81 H 0.10 0.17 0.14 -0.55 8.29 8.14 2kyiA14 TYR 81 HA 0.01 0.38 0.88 -0.75 4.56 5.08 2kyiA14 TYR 81 HB2 -0.01 -0.04 0.00 -0.04 3.06 2.97 2kyiA14 TYR 81 HB3 0.01 0.06 -0.04 -0.04 2.98 2.97 2kyiA14 TYR 81 HD2 -0.00 -0.01 -0.16 -0.04 7.15 6.94 2kyiA14 TYR 81 HE2 -0.01 0.00 -0.25 -0.04 6.85 6.55 2kyiA14 PRO 82 HA 0.19 0.10 0.21 -0.51 4.44 4.43 2kyiA14 PRO 82 HB2 0.19 -0.04 0.16 -0.04 2.28 2.54 2kyiA14 PRO 82 HB3 0.19 0.02 -0.06 -0.04 2.02 2.12 2kyiA14 PRO 82 HG2 0.16 0.02 0.11 -0.04 2.03 2.28 2kyiA14 PRO 82 HG3 0.16 0.07 0.03 -0.04 2.03 2.25 2kyiA14 PRO 82 HD2 0.28 0.06 0.17 -0.04 3.68 4.15 2kyiA14 PRO 82 HD3 0.18 0.49 0.27 -0.04 3.65 4.55 2kyiA14 LEU 83 H 0.05 0.36 0.17 -0.55 8.37 8.41 2kyiA14 LEU 83 HA 0.07 0.01 0.38 -0.75 4.35 4.05 2kyiA14 LEU 83 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 2kyiA14 LEU 83 HB3 0.08 0.07 0.21 -0.04 1.64 1.95 2kyiA14 LEU 83 HG 0.05 -0.00 -0.14 -0.04 1.64 1.51 2kyiA14 LEU 83 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2kyiA14 LEU 83 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2kyiA14 GLU 84 H 0.08 0.21 0.27 -0.55 8.60 8.61 2kyiA14 GLU 84 HA 0.09 0.05 0.36 -0.75 4.29 4.04 2kyiA14 GLU 84 HB2 0.06 0.08 -0.29 -0.04 2.09 1.90 2kyiA14 GLU 84 HB3 0.07 0.02 0.28 -0.04 1.99 2.31 2kyiA14 GLU 84 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 2kyiA14 GLU 84 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2kyiA14 HIS 85 H 0.17 0.49 -0.43 -0.55 8.41 8.10 2kyiA14 HIS 85 HA 0.13 -0.00 0.21 -0.75 4.63 4.22 2kyiA14 HIS 85 HB2 0.09 -0.04 -0.13 -0.04 3.26 3.15 2kyiA14 HIS 85 HB3 0.10 0.29 0.07 -0.04 3.20 3.61 2kyiA14 HIS 85 HD2 0.14 -0.06 0.10 -0.04 6.97 7.11 2kyiA14 HIS 85 HE1 0.12 0.03 0.06 -0.04 7.75 7.92 2kyiA14 HIS 86 H 0.19 0.43 -1.18 -0.55 8.41 7.30 2kyiA14 HIS 86 HA -0.08 0.06 0.34 -0.75 4.63 4.19 2kyiA14 HIS 86 HB2 0.01 0.05 0.05 -0.04 3.26 3.33 2kyiA14 HIS 86 HB3 0.01 0.12 0.20 -0.04 3.20 3.49 2kyiA14 HIS 86 HD2 -0.16 -0.00 -0.05 -0.04 6.97 6.71 2kyiA14 HIS 86 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 2kyiA14 HIS 87 H -0.10 0.43 0.13 -0.55 8.41 8.33 2kyiA14 HIS 87 HA -0.18 0.06 0.30 -0.75 4.63 4.05 2kyiA14 HIS 87 HB2 -0.04 0.19 -0.10 -0.04 3.26 3.28 2kyiA14 HIS 87 HB3 0.01 -0.08 -0.23 -0.04 3.20 2.85 2kyiA14 HIS 87 HD2 -0.08 0.02 0.06 -0.04 6.97 6.92 2kyiA14 HIS 87 HE1 -0.04 -0.01 -0.09 -0.04 7.75 7.57 2kyiA14 HIS 88 H -0.05 0.30 0.08 -0.55 8.41 8.19 2kyiA14 HIS 88 HA -0.14 0.14 1.00 -0.75 4.63 4.87 2kyiA14 HIS 88 HB2 -0.03 0.01 -0.14 -0.04 3.26 3.06 2kyiA14 HIS 88 HB3 0.04 0.03 0.10 -0.04 3.20 3.32 2kyiA14 HIS 88 HD2 0.09 0.02 -0.07 -0.04 6.97 6.97 2kyiA14 HIS 88 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2kyiA14 HIS 89 H -0.21 0.14 0.09 -0.55 8.41 7.88 2kyiA14 HIS 89 HA -0.20 -0.02 0.35 -0.75 4.63 4.00 2kyiA14 HIS 89 HB2 -0.68 -0.06 -0.10 -0.04 3.26 2.38 2kyiA14 HIS 89 HB3 -0.17 0.18 0.07 -0.04 3.20 3.23 2kyiA14 HIS 89 HD2 0.01 0.03 0.04 -0.04 6.97 7.01 2kyiA14 HIS 89 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2kyiA14 HIS 90 H -0.08 0.02 -0.08 -0.55 8.41 7.72 2kyiA14 HIS 90 HA -0.06 0.31 0.71 -0.75 4.63 4.85 2kyiA14 HIS 90 HB2 -0.09 0.04 -0.13 -0.04 3.26 3.04 2kyiA14 HIS 90 HB3 -0.09 -0.02 -0.01 -0.04 3.20 3.04 2kyiA14 HIS 90 HD2 0.06 0.05 -0.01 -0.04 6.97 7.03 2kyiA14 HIS 90 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70