============================================================================= 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 -3.448 9.721 -9.110 -99.200 -91.000 PHE 18 1.000 -14.387 2.443 -2.072 -99.200 -91.000 HIS 43 0.900 -13.803 -1.305 -6.745 -99.200 -91.000 TYR 62 0.840 -1.939 -7.446 4.723 -99.200 -91.000 HIS 66 0.900 -7.220 -14.032 8.321 -99.200 -91.000 HIS 67 0.900 -1.644 -19.112 9.453 -99.200 -91.000 HIS 68 0.900 -4.526 -16.689 17.011 -99.200 -91.000 HIS 69 0.900 -0.715 -11.299 17.473 -99.200 -91.000 HIS 70 0.900 5.436 -10.883 17.129 -99.200 -91.000 HIS 71 0.900 3.105 -18.111 17.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA16 MET 20 HA 0.01 -0.08 0.18 -0.75 4.52 3.87 2kyiA16 MET 20 HB2 -0.00 0.03 -0.00 -0.04 2.15 2.14 2kyiA16 MET 20 HB3 0.00 -0.07 0.06 -0.04 2.03 1.98 2kyiA16 MET 20 HG2 0.00 -0.03 0.05 -0.04 2.63 2.61 2kyiA16 MET 20 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 2kyiA16 MET 20 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2kyiA16 ASP 21 H 0.01 0.03 0.06 -0.55 8.40 7.95 2kyiA16 ASP 21 HA 0.02 0.24 0.75 -0.75 4.63 4.88 2kyiA16 ASP 21 HB2 0.01 0.02 0.12 -0.04 2.71 2.83 2kyiA16 ASP 21 HB3 0.02 -0.16 0.22 -0.04 2.70 2.74 2kyiA16 ASN 22 H 0.01 0.15 0.10 -0.55 8.53 8.25 2kyiA16 ASN 22 HA 0.01 0.02 0.32 -0.75 4.76 4.35 2kyiA16 ASN 22 HB2 -0.00 0.31 0.22 -0.04 2.88 3.36 2kyiA16 ASN 22 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.84 2kyiA16 ASN 22 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.89 2kyiA16 ASN 22 HD22 -0.00 0.06 -0.10 -0.04 7.74 7.65 2kyiA16 ARG 23 H 0.00 0.03 -0.97 -0.55 8.46 6.97 2kyiA16 ARG 23 HA -0.05 0.18 0.40 -0.75 4.34 4.11 2kyiA16 ARG 23 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 2kyiA16 ARG 23 HB3 -0.09 -0.04 -0.04 -0.04 1.80 1.59 2kyiA16 ARG 23 HG2 -0.03 -0.06 -0.16 -0.04 1.67 1.39 2kyiA16 ARG 23 HG3 -0.01 0.11 -0.18 -0.04 1.67 1.56 2kyiA16 ARG 23 HD2 -0.01 0.20 0.01 -0.04 3.22 3.39 2kyiA16 ARG 23 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 2kyiA16 GLN 24 H -0.07 0.70 0.43 -0.55 8.47 8.99 2kyiA16 GLN 24 HA 0.09 0.15 0.90 -0.75 4.36 4.74 2kyiA16 GLN 24 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 2kyiA16 GLN 24 HB3 0.06 0.01 -0.04 -0.04 2.02 2.00 2kyiA16 GLN 24 HG2 0.05 -0.02 -0.13 -0.04 2.40 2.26 2kyiA16 GLN 24 HG3 0.02 0.09 -0.41 -0.04 2.39 2.05 2kyiA16 GLN 24 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 2kyiA16 GLN 24 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2kyiA16 PHE 25 H 0.32 0.16 0.16 -0.55 8.34 8.43 2kyiA16 PHE 25 HA 0.02 0.24 1.03 -0.75 4.62 5.15 2kyiA16 PHE 25 HB2 0.01 -0.02 0.19 -0.04 3.15 3.29 2kyiA16 PHE 25 HB3 0.02 0.01 -0.00 -0.04 3.06 3.05 2kyiA16 PHE 25 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.23 2kyiA16 PHE 25 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2kyiA16 PHE 25 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 2kyiA16 LEU 26 H 0.06 0.78 0.32 -0.55 8.37 8.98 2kyiA16 LEU 26 HA 0.07 0.15 0.94 -0.75 4.35 4.77 2kyiA16 LEU 26 HB2 0.03 0.02 -0.12 -0.04 1.64 1.53 2kyiA16 LEU 26 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 2kyiA16 LEU 26 HG 0.05 -0.02 -0.34 -0.04 1.64 1.29 2kyiA16 LEU 26 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 2kyiA16 LEU 26 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.72 2kyiA16 SER 27 H 0.06 0.24 0.15 -0.55 8.46 8.36 2kyiA16 SER 27 HA 0.05 0.34 1.05 -0.75 4.49 5.18 2kyiA16 SER 27 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2kyiA16 SER 27 HB3 0.04 -0.00 0.00 -0.04 3.93 3.93 2kyiA16 LEU 28 H 0.03 0.66 0.29 -0.55 8.37 8.81 2kyiA16 LEU 28 HA 0.03 0.17 0.96 -0.75 4.35 4.76 2kyiA16 LEU 28 HB2 0.04 0.02 -0.14 -0.04 1.64 1.51 2kyiA16 LEU 28 HB3 0.03 -0.05 0.00 -0.04 1.64 1.59 2kyiA16 LEU 28 HG 0.04 0.17 -0.20 -0.04 1.64 1.60 2kyiA16 LEU 28 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2kyiA16 LEU 28 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.75 2kyiA16 THR 29 H 0.02 0.18 0.17 -0.55 8.28 8.10 2kyiA16 THR 29 HA 0.00 0.19 1.11 -0.75 4.39 4.94 2kyiA16 THR 29 HB 0.00 0.04 0.20 -0.04 4.32 4.53 2kyiA16 THR 29 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 2kyiA16 GLY 30 H -0.00 0.72 0.29 -0.55 8.43 8.89 2kyiA16 GLY 30 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 2kyiA16 GLY 30 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 2kyiA16 VAL 31 H -0.00 0.06 -0.61 -0.55 8.24 7.14 2kyiA16 VAL 31 HA 0.01 0.06 0.32 -0.75 4.13 3.77 2kyiA16 VAL 31 HB -0.04 -0.06 -0.22 -0.04 2.12 1.75 2kyiA16 VAL 31 HG13 -0.02 -0.00 -0.33 -0.04 0.97 0.58 2kyiA16 VAL 31 HG23 0.01 0.01 -0.36 -0.04 0.95 0.57 2kyiA16 SER 32 H 0.00 0.47 0.49 -0.55 8.46 8.88 2kyiA16 SER 32 HA -0.01 0.17 0.66 -0.75 4.49 4.56 2kyiA16 SER 32 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 2kyiA16 SER 32 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2kyiA16 LYS 33 H -0.00 0.39 0.19 -0.55 8.42 8.45 2kyiA16 LYS 33 HA 0.00 0.10 0.56 -0.75 4.32 4.23 2kyiA16 LYS 33 HB2 0.00 0.18 -0.18 -0.04 1.87 1.83 2kyiA16 LYS 33 HB3 0.00 -0.04 -0.10 -0.04 1.79 1.62 2kyiA16 LYS 33 HG2 0.01 -0.04 -0.40 -0.04 1.46 1.00 2kyiA16 LYS 33 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2kyiA16 LYS 33 HD2 0.01 0.01 -0.08 -0.04 1.69 1.60 2kyiA16 LYS 33 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2kyiA16 LYS 33 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2kyiA16 LYS 33 HE3 0.01 0.00 -0.11 -0.04 2.99 2.84 2kyiA16 VAL 34 H 0.02 0.22 0.08 -0.55 8.24 8.01 2kyiA16 VAL 34 HA 0.04 0.10 1.03 -0.75 4.13 4.55 2kyiA16 VAL 34 HB 0.08 0.02 0.08 -0.04 2.12 2.26 2kyiA16 VAL 34 HG13 0.19 -0.02 -0.27 -0.04 0.97 0.83 2kyiA16 VAL 34 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.82 2kyiA16 GLN 35 H 0.03 0.50 0.28 -0.55 8.47 8.74 2kyiA16 GLN 35 HA 0.02 0.08 0.44 -0.75 4.36 4.15 2kyiA16 GLN 35 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 2kyiA16 GLN 35 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 2kyiA16 GLN 35 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 2kyiA16 GLN 35 HG3 0.01 0.00 -0.09 -0.04 2.39 2.27 2kyiA16 GLN 35 HE21 0.01 0.01 -0.11 -0.04 6.97 6.84 2kyiA16 GLN 35 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 2kyiA16 SER 36 H 0.06 0.29 0.14 -0.55 8.46 8.40 2kyiA16 SER 36 HA 0.07 0.19 0.72 -0.75 4.49 4.71 2kyiA16 SER 36 HB2 0.02 -0.13 0.02 -0.04 3.95 3.82 2kyiA16 SER 36 HB3 0.02 0.05 -0.02 -0.04 3.93 3.93 2kyiA16 PHE 37 H 0.16 0.25 0.07 -0.55 8.34 8.26 2kyiA16 PHE 37 HA 0.02 0.13 1.01 -0.75 4.62 5.03 2kyiA16 PHE 37 HB2 0.05 -0.01 -0.08 -0.04 3.15 3.06 2kyiA16 PHE 37 HB3 0.01 0.01 0.16 -0.04 3.06 3.20 2kyiA16 PHE 37 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.18 2kyiA16 PHE 37 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 2kyiA16 PHE 37 HZ 0.03 -0.09 -0.06 -0.04 7.32 7.16 2kyiA16 ASP 38 H -0.27 0.49 0.23 -0.55 8.40 8.30 2kyiA16 ASP 38 HA -0.09 0.22 0.90 -0.75 4.63 4.91 2kyiA16 ASP 38 HB2 -0.04 0.02 -0.06 -0.04 2.71 2.59 2kyiA16 ASP 38 HB3 -0.09 0.13 0.20 -0.04 2.70 2.90 2kyiA16 PRO 39 HA -0.18 0.20 0.26 -0.51 4.44 4.21 2kyiA16 PRO 39 HB2 -0.06 -0.04 0.01 -0.04 2.28 2.15 2kyiA16 PRO 39 HB3 -0.06 0.07 0.06 -0.04 2.02 2.05 2kyiA16 PRO 39 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 2kyiA16 PRO 39 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 2kyiA16 PRO 39 HD2 -0.05 0.12 0.27 -0.04 3.68 3.97 2kyiA16 PRO 39 HD3 -0.05 0.18 0.14 -0.04 3.65 3.88 2kyiA16 LYS 40 H -0.10 0.02 -0.59 -0.55 8.42 7.20 2kyiA16 LYS 40 HA -0.07 0.15 0.75 -0.75 4.32 4.39 2kyiA16 LYS 40 HB2 -0.05 -0.04 0.04 -0.04 1.87 1.77 2kyiA16 LYS 40 HB3 -0.04 0.13 0.27 -0.04 1.79 2.10 2kyiA16 LYS 40 HG2 -0.05 -0.07 0.16 -0.04 1.46 1.46 2kyiA16 LYS 40 HG3 -0.04 -0.10 -0.17 -0.04 1.46 1.11 2kyiA16 LYS 40 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.64 2kyiA16 LYS 40 HD3 -0.03 0.11 0.13 -0.04 1.68 1.84 2kyiA16 LYS 40 HE2 -0.03 -0.06 0.08 -0.04 2.99 2.93 2kyiA16 LYS 40 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 2kyiA16 GLU 41 H -0.12 0.26 -0.07 -0.55 8.60 8.12 2kyiA16 GLU 41 HA -0.06 0.49 0.75 -0.75 4.29 4.71 2kyiA16 GLU 41 HB2 -0.05 -0.11 -0.23 -0.04 2.09 1.66 2kyiA16 GLU 41 HB3 -0.04 -0.05 -0.11 -0.04 1.99 1.75 2kyiA16 GLU 41 HG2 -0.04 0.19 0.25 -0.04 2.34 2.70 2kyiA16 GLU 41 HG3 -0.03 -0.05 -0.04 -0.04 2.34 2.18 2kyiA16 ILE 42 H -0.05 0.39 0.28 -0.55 8.25 8.32 2kyiA16 ILE 42 HA -0.05 0.24 1.04 -0.75 4.18 4.66 2kyiA16 ILE 42 HB -0.04 -0.06 0.11 -0.04 1.89 1.86 2kyiA16 ILE 42 HG12 -0.47 -0.09 -0.02 -0.04 1.49 0.87 2kyiA16 ILE 42 HG13 -0.22 -0.02 -0.43 -0.04 1.21 0.50 2kyiA16 ILE 42 HG23 0.11 0.01 -0.10 -0.04 0.93 0.91 2kyiA16 ILE 42 HD13 -0.22 0.02 -0.13 -0.04 0.88 0.51 2kyiA16 LEU 43 H 0.03 0.68 0.32 -0.55 8.37 8.85 2kyiA16 LEU 43 HA -0.01 0.31 1.08 -0.75 4.35 4.97 2kyiA16 LEU 43 HB2 0.01 -0.16 0.24 -0.04 1.64 1.69 2kyiA16 LEU 43 HB3 -0.01 0.05 0.03 -0.04 1.64 1.66 2kyiA16 LEU 43 HG -0.01 -0.03 -0.17 -0.04 1.64 1.38 2kyiA16 LEU 43 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.81 2kyiA16 LEU 43 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 2kyiA16 LEU 44 H -0.01 0.83 0.32 -0.55 8.37 8.97 2kyiA16 LEU 44 HA 0.03 0.08 0.85 -0.75 4.35 4.55 2kyiA16 LEU 44 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 2kyiA16 LEU 44 HB3 0.03 -0.00 -0.09 -0.04 1.64 1.53 2kyiA16 LEU 44 HG 0.05 0.01 -0.18 -0.04 1.64 1.48 2kyiA16 LEU 44 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 2kyiA16 LEU 44 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 2kyiA16 GLU 45 H 0.01 0.57 0.37 -0.55 8.60 9.00 2kyiA16 GLU 45 HA -0.04 0.28 1.09 -0.75 4.29 4.87 2kyiA16 GLU 45 HB2 -0.00 -0.08 -0.01 -0.04 2.09 1.96 2kyiA16 GLU 45 HB3 0.00 0.03 0.22 -0.04 1.99 2.20 2kyiA16 GLU 45 HG2 -0.01 -0.00 -0.27 -0.04 2.34 2.01 2kyiA16 GLU 45 HG3 -0.00 0.06 -0.12 -0.04 2.34 2.23 2kyiA16 THR 46 H -0.01 0.66 0.24 -0.55 8.28 8.63 2kyiA16 THR 46 HA 0.02 0.08 1.04 -0.75 4.39 4.77 2kyiA16 THR 46 HB 0.05 -0.09 -0.33 -0.04 4.32 3.91 2kyiA16 THR 46 HG23 0.19 0.00 -0.17 -0.04 1.22 1.20 2kyiA16 ILE 47 H 0.02 0.32 0.18 -0.55 8.25 8.22 2kyiA16 ILE 47 HA -0.00 0.05 0.41 -0.75 4.18 3.88 2kyiA16 ILE 47 HB 0.05 -0.08 0.12 -0.04 1.89 1.94 2kyiA16 ILE 47 HG12 0.01 0.03 0.08 -0.04 1.49 1.57 2kyiA16 ILE 47 HG13 0.04 -0.04 -0.07 -0.04 1.21 1.09 2kyiA16 ILE 47 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 2kyiA16 ILE 47 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2kyiA16 GLN 48 H 0.01 0.11 0.37 -0.55 8.47 8.42 2kyiA16 GLN 48 HA -0.22 0.15 0.69 -0.75 4.36 4.23 2kyiA16 GLN 48 HB2 -0.29 -0.01 0.18 -0.04 2.15 2.00 2kyiA16 GLN 48 HB3 -0.09 0.01 -0.11 -0.04 2.02 1.79 2kyiA16 GLN 48 HG2 0.00 -0.07 -0.01 -0.04 2.40 2.27 2kyiA16 GLN 48 HG3 -0.03 0.06 -0.12 -0.04 2.39 2.26 2kyiA16 GLN 48 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 2kyiA16 GLN 48 HE22 0.14 -0.01 -0.02 -0.04 7.69 7.76 2kyiA16 GLY 49 H -0.00 0.74 0.35 -0.55 8.43 8.96 2kyiA16 GLY 49 HA2 -0.01 0.36 1.02 -0.51 4.01 4.86 2kyiA16 GLY 49 HA3 0.14 -0.06 0.34 -0.51 4.01 3.92 2kyiA16 VAL 50 H -0.34 0.60 0.31 -0.55 8.24 8.26 2kyiA16 VAL 50 HA -0.20 0.27 1.16 -0.75 4.13 4.61 2kyiA16 VAL 50 HB -0.14 0.01 0.09 -0.04 2.12 2.05 2kyiA16 VAL 50 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 2kyiA16 VAL 50 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2kyiA16 LEU 51 H -0.15 0.73 0.36 -0.55 8.37 8.76 2kyiA16 LEU 51 HA -0.17 0.21 1.01 -0.75 4.35 4.64 2kyiA16 LEU 51 HB2 0.09 0.02 -0.11 -0.04 1.64 1.60 2kyiA16 LEU 51 HB3 0.01 -0.08 0.13 -0.04 1.64 1.66 2kyiA16 LEU 51 HG 0.05 -0.00 -0.35 -0.04 1.64 1.30 2kyiA16 LEU 51 HD13 0.21 0.03 -0.25 -0.04 0.93 0.88 2kyiA16 LEU 51 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 2kyiA16 SER 52 H -0.03 0.85 0.36 -0.55 8.46 9.09 2kyiA16 SER 52 HA -0.02 0.25 1.02 -0.75 4.49 4.99 2kyiA16 SER 52 HB2 -0.01 -0.03 0.21 -0.04 3.95 4.08 2kyiA16 SER 52 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2kyiA16 ILE 53 H -0.02 0.71 0.40 -0.55 8.25 8.79 2kyiA16 ILE 53 HA -0.00 0.19 0.94 -0.75 4.18 4.55 2kyiA16 ILE 53 HB -0.04 -0.11 0.17 -0.04 1.89 1.87 2kyiA16 ILE 53 HG12 0.01 0.19 -0.02 -0.04 1.49 1.63 2kyiA16 ILE 53 HG13 0.01 -0.03 -0.10 -0.04 1.21 1.05 2kyiA16 ILE 53 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 2kyiA16 ILE 53 HD13 0.03 0.00 -0.27 -0.04 0.88 0.60 2kyiA16 LYS 54 H -0.01 0.80 0.40 -0.55 8.42 9.05 2kyiA16 LYS 54 HA -0.03 0.29 1.04 -0.75 4.32 4.86 2kyiA16 LYS 54 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2kyiA16 LYS 54 HB3 -0.02 0.02 0.06 -0.04 1.79 1.80 2kyiA16 LYS 54 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 2kyiA16 LYS 54 HG3 -0.02 -0.06 -0.24 -0.04 1.46 1.10 2kyiA16 LYS 54 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 2kyiA16 LYS 54 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2kyiA16 LYS 54 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2kyiA16 LYS 54 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2kyiA16 GLY 55 H -0.04 0.59 0.30 -0.55 8.43 8.74 2kyiA16 GLY 55 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 2kyiA16 GLY 55 HA3 -0.03 0.20 0.83 -0.51 4.01 4.49 2kyiA16 GLU 56 H -0.04 0.79 0.36 -0.55 8.60 9.17 2kyiA16 GLU 56 HA -0.05 0.12 0.74 -0.75 4.29 4.35 2kyiA16 GLU 56 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 2kyiA16 GLU 56 HB3 -0.03 0.09 0.02 -0.04 1.99 2.03 2kyiA16 GLU 56 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 2kyiA16 GLU 56 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 2kyiA16 LYS 57 H -0.05 0.19 0.18 -0.55 8.42 8.19 2kyiA16 LYS 57 HA -0.05 0.01 0.36 -0.75 4.32 3.89 2kyiA16 LYS 57 HB2 -0.05 0.07 0.21 -0.04 1.87 2.06 2kyiA16 LYS 57 HB3 -0.04 0.03 0.30 -0.04 1.79 2.04 2kyiA16 LYS 57 HG2 -0.03 0.00 0.06 -0.04 1.46 1.45 2kyiA16 LYS 57 HG3 -0.03 -0.05 -0.20 -0.04 1.46 1.14 2kyiA16 LYS 57 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 2kyiA16 LYS 57 HD3 -0.03 0.01 0.04 -0.04 1.68 1.67 2kyiA16 LYS 57 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2kyiA16 LYS 57 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 2kyiA16 LEU 58 H -0.09 0.67 -0.09 -0.55 8.37 8.32 2kyiA16 LEU 58 HA -0.07 0.08 0.23 -0.75 4.35 3.84 2kyiA16 LEU 58 HB2 -0.17 0.03 -0.16 -0.04 1.64 1.30 2kyiA16 LEU 58 HB3 -0.18 -0.04 -0.09 -0.04 1.64 1.30 2kyiA16 LEU 58 HG -0.07 -0.02 -0.36 -0.04 1.64 1.15 2kyiA16 LEU 58 HD13 -0.06 0.02 -0.53 -0.04 0.93 0.31 2kyiA16 LEU 58 HD23 -0.10 -0.04 -0.48 -0.04 0.89 0.24 2kyiA16 GLY 59 H -0.05 0.93 0.18 -0.55 8.43 8.95 2kyiA16 GLY 59 HA2 0.06 0.09 0.78 -0.51 4.01 4.43 2kyiA16 GLY 59 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 2kyiA16 ILE 60 H 0.28 0.28 -0.00 -0.55 8.25 8.26 2kyiA16 ILE 60 HA 0.08 0.02 0.10 -0.75 4.18 3.62 2kyiA16 ILE 60 HB 0.14 0.19 -0.02 -0.04 1.89 2.17 2kyiA16 ILE 60 HG12 0.02 0.23 0.29 -0.04 1.49 1.99 2kyiA16 ILE 60 HG13 0.08 -0.06 -0.24 -0.04 1.21 0.94 2kyiA16 ILE 60 HG23 0.11 -0.05 -0.26 -0.04 0.93 0.69 2kyiA16 ILE 60 HD13 0.06 -0.02 -0.00 -0.04 0.88 0.88 2kyiA16 LYS 61 H 0.04 0.18 0.03 -0.55 8.42 8.12 2kyiA16 LYS 61 HA -0.23 0.13 0.80 -0.75 4.32 4.27 2kyiA16 LYS 61 HB2 -0.04 0.03 0.21 -0.04 1.87 2.03 2kyiA16 LYS 61 HB3 -0.15 0.01 0.10 -0.04 1.79 1.71 2kyiA16 LYS 61 HG2 0.04 0.04 -0.02 -0.04 1.46 1.48 2kyiA16 LYS 61 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 2kyiA16 LYS 61 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2kyiA16 LYS 61 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 2kyiA16 LYS 61 HE2 -0.10 -0.01 0.03 -0.04 2.99 2.87 2kyiA16 LYS 61 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 2kyiA16 HIS 62 H -0.36 0.30 0.18 -0.55 8.41 7.98 2kyiA16 HIS 62 HA -0.02 0.09 0.32 -0.75 4.63 4.25 2kyiA16 HIS 62 HB2 -0.03 0.02 0.13 -0.04 3.26 3.34 2kyiA16 HIS 62 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.22 2kyiA16 HIS 62 HD2 -0.07 0.20 -0.65 -0.04 6.97 6.40 2kyiA16 HIS 62 HE1 -0.31 -0.02 -0.05 -0.04 7.75 7.33 2kyiA16 LEU 63 H -0.36 -0.05 -0.72 -0.55 8.37 6.69 2kyiA16 LEU 63 HA -0.17 -0.01 0.29 -0.75 4.35 3.71 2kyiA16 LEU 63 HB2 -0.02 0.17 0.22 -0.04 1.64 1.97 2kyiA16 LEU 63 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.61 2kyiA16 LEU 63 HG -0.04 0.12 -0.25 -0.04 1.64 1.43 2kyiA16 LEU 63 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2kyiA16 LEU 63 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 2kyiA16 ASP 64 H 0.03 0.41 0.35 -0.55 8.40 8.64 2kyiA16 ASP 64 HA 0.02 0.18 0.85 -0.75 4.63 4.92 2kyiA16 ASP 64 HB2 0.01 0.03 0.02 -0.04 2.71 2.73 2kyiA16 ASP 64 HB3 -0.00 -0.02 -0.07 -0.04 2.70 2.57 2kyiA16 LEU 65 H 0.05 0.16 0.07 -0.55 8.37 8.10 2kyiA16 LEU 65 HA -0.00 0.07 0.68 -0.75 4.35 4.34 2kyiA16 LEU 65 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2kyiA16 LEU 65 HB3 0.01 0.03 0.15 -0.04 1.64 1.79 2kyiA16 LEU 65 HG -0.02 -0.02 -0.38 -0.04 1.64 1.19 2kyiA16 LEU 65 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 2kyiA16 LEU 65 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 2kyiA16 LYS 66 H -0.00 0.22 0.13 -0.55 8.42 8.21 2kyiA16 LYS 66 HA 0.01 0.09 0.40 -0.75 4.32 4.06 2kyiA16 LYS 66 HB2 -0.01 -0.20 0.17 -0.04 1.87 1.80 2kyiA16 LYS 66 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 2kyiA16 LYS 66 HG2 0.02 0.14 0.10 -0.04 1.46 1.69 2kyiA16 LYS 66 HG3 0.01 -0.02 0.04 -0.04 1.46 1.46 2kyiA16 LYS 66 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2kyiA16 LYS 66 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 2kyiA16 LYS 66 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2kyiA16 LYS 66 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2kyiA16 ALA 67 H -0.02 -0.08 0.01 -0.55 8.40 7.77 2kyiA16 ALA 67 HA -0.01 0.24 0.56 -0.75 4.34 4.38 2kyiA16 ALA 67 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 2kyiA16 GLY 68 H -0.02 0.02 0.04 -0.55 8.43 7.93 2kyiA16 GLY 68 HA2 -0.03 0.52 0.52 -0.51 4.01 4.51 2kyiA16 GLY 68 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 2kyiA16 GLN 69 H -0.06 0.29 0.20 -0.55 8.47 8.34 2kyiA16 GLN 69 HA -0.02 0.19 0.75 -0.75 4.36 4.52 2kyiA16 GLN 69 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 2kyiA16 GLN 69 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.97 2kyiA16 GLN 69 HG2 -0.02 -0.19 -0.03 -0.04 2.40 2.12 2kyiA16 GLN 69 HG3 -0.04 0.05 -0.14 -0.04 2.39 2.21 2kyiA16 GLN 69 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 2kyiA16 GLN 69 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2kyiA16 VAL 70 H -0.02 0.70 0.35 -0.55 8.24 8.72 2kyiA16 VAL 70 HA -0.13 0.12 0.69 -0.75 4.13 4.06 2kyiA16 VAL 70 HB -0.08 0.02 -0.18 -0.04 2.12 1.83 2kyiA16 VAL 70 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2kyiA16 VAL 70 HG23 0.05 0.02 -0.10 -0.04 0.95 0.88 2kyiA16 GLU 71 H 0.06 0.22 0.16 -0.55 8.60 8.49 2kyiA16 GLU 71 HA 0.07 0.38 1.09 -0.75 4.29 5.07 2kyiA16 GLU 71 HB2 0.09 -0.03 0.03 -0.04 2.09 2.14 2kyiA16 GLU 71 HB3 0.10 0.05 0.00 -0.04 1.99 2.10 2kyiA16 GLU 71 HG2 0.06 0.05 -0.07 -0.04 2.34 2.34 2kyiA16 GLU 71 HG3 0.04 -0.14 -0.38 -0.04 2.34 1.83 2kyiA16 VAL 72 H 0.07 0.69 0.28 -0.55 8.24 8.74 2kyiA16 VAL 72 HA 0.09 0.11 0.44 -0.75 4.13 4.01 2kyiA16 VAL 72 HB 0.01 -0.01 -0.26 -0.04 2.12 1.81 2kyiA16 VAL 72 HG13 0.15 -0.01 -0.30 -0.04 0.97 0.77 2kyiA16 VAL 72 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 2kyiA16 GLU 73 H -0.03 0.34 -0.16 -0.55 8.60 8.21 2kyiA16 GLU 73 HA -0.29 0.33 1.09 -0.75 4.29 4.67 2kyiA16 GLU 73 HB2 -0.25 -0.09 -0.05 -0.04 2.09 1.66 2kyiA16 GLU 73 HB3 -0.18 0.15 0.21 -0.04 1.99 2.13 2kyiA16 GLU 73 HG2 -1.39 0.02 -0.09 -0.04 2.34 0.84 2kyiA16 GLU 73 HG3 -0.93 -0.05 -0.04 -0.04 2.34 1.27 2kyiA16 GLY 74 H -0.20 0.53 0.27 -0.55 8.43 8.48 2kyiA16 GLY 74 HA2 -0.11 0.01 0.34 -0.51 4.01 3.74 2kyiA16 GLY 74 HA3 -0.09 0.44 0.70 -0.51 4.01 4.55 2kyiA16 LEU 75 H -0.05 0.51 0.17 -0.55 8.37 8.45 2kyiA16 LEU 75 HA -0.03 0.24 0.68 -0.75 4.35 4.49 2kyiA16 LEU 75 HB2 -0.03 0.13 0.29 -0.04 1.64 1.99 2kyiA16 LEU 75 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.58 2kyiA16 LEU 75 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 2kyiA16 LEU 75 HD13 -0.02 0.07 -0.27 -0.04 0.93 0.67 2kyiA16 LEU 75 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 2kyiA16 ILE 76 H -0.03 0.34 0.15 -0.55 8.25 8.16 2kyiA16 ILE 76 HA -0.03 0.10 0.80 -0.75 4.18 4.30 2kyiA16 ILE 76 HB -0.01 -0.01 -0.13 -0.04 1.89 1.71 2kyiA16 ILE 76 HG12 -0.01 0.07 0.11 -0.04 1.49 1.61 2kyiA16 ILE 76 HG13 -0.00 0.02 0.11 -0.04 1.21 1.31 2kyiA16 ILE 76 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.60 2kyiA16 ILE 76 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2kyiA16 ASP 77 H -0.02 0.48 0.51 -0.55 8.40 8.83 2kyiA16 ASP 77 HA -0.01 0.10 0.53 -0.75 4.63 4.51 2kyiA16 ASP 77 HB2 -0.01 0.03 -0.03 -0.04 2.71 2.65 2kyiA16 ASP 77 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 2kyiA16 ALA 78 H -0.01 0.58 0.22 -0.55 8.40 8.65 2kyiA16 ALA 78 HA 0.01 0.12 0.67 -0.75 4.34 4.38 2kyiA16 ALA 78 HB3 0.00 0.01 -0.08 -0.04 1.41 1.31 2kyiA16 LEU 79 H 0.02 0.23 0.10 -0.55 8.37 8.17 2kyiA16 LEU 79 HA 0.02 0.29 1.04 -0.75 4.35 4.96 2kyiA16 LEU 79 HB2 0.04 -0.01 0.13 -0.04 1.64 1.76 2kyiA16 LEU 79 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 2kyiA16 LEU 79 HG 0.02 -0.02 -0.20 -0.04 1.64 1.40 2kyiA16 LEU 79 HD13 0.03 0.00 -0.09 -0.04 0.93 0.84 2kyiA16 LEU 79 HD23 0.01 0.05 -0.20 -0.04 0.89 0.71 2kyiA16 VAL 80 H 0.03 0.67 0.25 -0.55 8.24 8.64 2kyiA16 VAL 80 HA 0.06 0.17 1.01 -0.75 4.13 4.62 2kyiA16 VAL 80 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 2kyiA16 VAL 80 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 2kyiA16 VAL 80 HG23 0.02 0.00 -0.18 -0.04 0.95 0.74 2kyiA16 TYR 81 H 0.15 0.18 0.10 -0.55 8.29 8.17 2kyiA16 TYR 81 HA 0.02 0.30 1.09 -0.75 4.56 5.22 2kyiA16 TYR 81 HB2 0.02 -0.04 -0.00 -0.04 3.06 2.99 2kyiA16 TYR 81 HB3 0.02 -0.06 0.20 -0.04 2.98 3.10 2kyiA16 TYR 81 HD2 0.03 -0.11 -0.22 -0.04 7.15 6.80 2kyiA16 TYR 81 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 2kyiA16 PRO 82 HA 0.06 0.01 0.71 -0.51 4.44 4.71 2kyiA16 PRO 82 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 2kyiA16 PRO 82 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 2kyiA16 PRO 82 HG2 -0.12 -0.02 0.09 -0.04 2.03 1.95 2kyiA16 PRO 82 HG3 -0.05 0.01 -0.00 -0.04 2.03 1.94 2kyiA16 PRO 82 HD2 -0.19 0.30 0.14 -0.04 3.68 3.88 2kyiA16 PRO 82 HD3 -0.03 0.09 -0.16 -0.04 3.65 3.51 2kyiA16 LEU 83 H 0.16 0.13 0.21 -0.55 8.37 8.32 2kyiA16 LEU 83 HA 0.28 0.06 0.55 -0.75 4.35 4.49 2kyiA16 LEU 83 HB2 0.24 0.03 0.17 -0.04 1.64 2.04 2kyiA16 LEU 83 HB3 0.19 -0.09 0.25 -0.04 1.64 1.94 2kyiA16 LEU 83 HG 0.16 -0.05 0.03 -0.04 1.64 1.74 2kyiA16 LEU 83 HD13 0.20 0.04 -0.13 -0.04 0.93 1.00 2kyiA16 LEU 83 HD23 0.26 0.00 0.00 -0.04 0.89 1.12 2kyiA16 GLU 84 H 0.15 0.05 0.17 -0.55 8.60 8.42 2kyiA16 GLU 84 HA 0.04 0.29 0.44 -0.75 4.29 4.31 2kyiA16 GLU 84 HB2 -0.06 0.26 -0.15 -0.04 2.09 2.09 2kyiA16 GLU 84 HB3 -0.17 -0.16 0.20 -0.04 1.99 1.82 2kyiA16 GLU 84 HG2 0.06 0.03 0.02 -0.04 2.34 2.41 2kyiA16 GLU 84 HG3 0.05 -0.14 -0.33 -0.04 2.34 1.87 2kyiA16 HIS 85 H -0.31 0.14 0.16 -0.55 8.41 7.85 2kyiA16 HIS 85 HA -0.19 0.03 0.45 -0.75 4.63 4.17 2kyiA16 HIS 85 HB2 -0.11 0.26 0.19 -0.04 3.26 3.56 2kyiA16 HIS 85 HB3 -0.23 -0.04 0.08 -0.04 3.20 2.96 2kyiA16 HIS 85 HD2 -0.09 -0.06 0.03 -0.04 6.97 6.81 2kyiA16 HIS 85 HE1 -0.06 -0.10 -0.10 -0.04 7.75 7.45 2kyiA16 HIS 86 H 0.10 0.90 -0.09 -0.55 8.41 8.77 2kyiA16 HIS 86 HA 0.07 0.21 0.75 -0.75 4.63 4.91 2kyiA16 HIS 86 HB2 0.10 0.06 -0.00 -0.04 3.26 3.38 2kyiA16 HIS 86 HB3 0.11 -0.11 0.12 -0.04 3.20 3.28 2kyiA16 HIS 86 HD2 0.06 0.00 0.02 -0.04 6.97 7.01 2kyiA16 HIS 86 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 2kyiA16 HIS 87 H -0.16 -0.00 -0.83 -0.55 8.41 6.88 2kyiA16 HIS 87 HA -0.13 -0.02 0.26 -0.75 4.63 3.97 2kyiA16 HIS 87 HB2 -0.10 0.16 0.29 -0.04 3.26 3.57 2kyiA16 HIS 87 HB3 -0.45 0.04 0.10 -0.04 3.20 2.84 2kyiA16 HIS 87 HD2 -0.02 0.04 -0.38 -0.04 6.97 6.56 2kyiA16 HIS 87 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.62 2kyiA16 HIS 88 H 0.06 0.36 0.20 -0.55 8.41 8.48 2kyiA16 HIS 88 HA 0.13 -0.01 0.36 -0.75 4.63 4.36 2kyiA16 HIS 88 HB2 -0.12 0.01 0.02 -0.04 3.26 3.14 2kyiA16 HIS 88 HB3 0.03 0.09 0.23 -0.04 3.20 3.51 2kyiA16 HIS 88 HD2 0.02 0.02 -0.13 -0.04 6.97 6.84 2kyiA16 HIS 88 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 2kyiA16 HIS 89 H 0.26 0.16 0.13 -0.55 8.41 8.41 2kyiA16 HIS 89 HA 0.00 0.04 0.32 -0.75 4.63 4.24 2kyiA16 HIS 89 HB2 0.10 0.20 -0.10 -0.04 3.26 3.43 2kyiA16 HIS 89 HB3 -0.12 0.02 0.26 -0.04 3.20 3.32 2kyiA16 HIS 89 HD2 0.03 -0.02 0.07 -0.04 6.97 7.00 2kyiA16 HIS 89 HE1 -0.02 0.01 0.00 -0.04 7.75 7.69 2kyiA16 HIS 90 H 0.20 -0.05 -0.38 -0.55 8.41 7.63 2kyiA16 HIS 90 HA 0.05 0.20 0.45 -0.75 4.63 4.58 2kyiA16 HIS 90 HB2 0.08 0.09 -0.06 -0.04 3.26 3.32 2kyiA16 HIS 90 HB3 0.03 -0.00 0.04 -0.04 3.20 3.23 2kyiA16 HIS 90 HD2 0.02 -0.04 0.05 -0.04 6.97 6.95 2kyiA16 HIS 90 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68