============================================================================= 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 -3.230 9.152 -9.002 -99.200 -91.000 PHE 18 1.000 -15.537 3.285 -1.805 -99.200 -91.000 HIS 43 0.900 -21.999 3.011 -6.080 -99.200 -91.000 TYR 62 0.840 -1.954 -6.241 3.655 -99.200 -91.000 HIS 66 0.900 -6.953 -14.930 9.738 -99.200 -91.000 HIS 67 0.900 -3.159 -15.153 19.421 -99.200 -91.000 HIS 68 0.900 -8.133 -19.821 15.482 -99.200 -91.000 HIS 69 0.900 -9.034 -14.469 22.243 -99.200 -91.000 HIS 70 0.900 -5.166 -21.388 22.689 -99.200 -91.000 HIS 71 0.900 -10.600 -21.720 28.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA19 MET 20 HA 0.01 -0.06 0.19 -0.75 4.52 3.91 2kyiA19 MET 20 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.06 2kyiA19 MET 20 HB3 0.00 0.01 -0.09 -0.04 2.03 1.91 2kyiA19 MET 20 HG2 0.00 0.01 -0.01 -0.04 2.63 2.59 2kyiA19 MET 20 HG3 0.01 -0.00 0.02 -0.04 2.56 2.55 2kyiA19 MET 20 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2kyiA19 ASP 21 H 0.01 0.13 0.04 -0.55 8.40 8.04 2kyiA19 ASP 21 HA 0.02 0.13 0.89 -0.75 4.63 4.92 2kyiA19 ASP 21 HB2 0.04 0.01 0.05 -0.04 2.71 2.76 2kyiA19 ASP 21 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 2kyiA19 ASN 22 H -0.00 0.13 0.17 -0.55 8.53 8.28 2kyiA19 ASN 22 HA 0.00 0.20 0.72 -0.75 4.76 4.92 2kyiA19 ASN 22 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.87 2kyiA19 ASN 22 HB3 -0.00 0.03 -0.05 -0.04 2.79 2.72 2kyiA19 ASN 22 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 2kyiA19 ASN 22 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 2kyiA19 ARG 23 H -0.03 -0.07 0.18 -0.55 8.46 7.98 2kyiA19 ARG 23 HA -0.09 0.21 0.65 -0.75 4.34 4.36 2kyiA19 ARG 23 HB2 -0.20 -0.01 0.02 -0.04 1.90 1.67 2kyiA19 ARG 23 HB3 -0.09 -0.01 0.03 -0.04 1.80 1.69 2kyiA19 ARG 23 HG2 -0.07 -0.06 0.17 -0.04 1.67 1.66 2kyiA19 ARG 23 HG3 -0.35 0.00 -0.10 -0.04 1.67 1.18 2kyiA19 ARG 23 HD2 -0.07 0.01 -0.01 -0.04 3.22 3.11 2kyiA19 ARG 23 HD3 -0.17 -0.00 -0.06 -0.04 3.22 2.95 2kyiA19 GLN 24 H -0.11 0.81 0.48 -0.55 8.47 9.10 2kyiA19 GLN 24 HA 0.02 0.13 0.87 -0.75 4.36 4.63 2kyiA19 GLN 24 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.20 2kyiA19 GLN 24 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2kyiA19 GLN 24 HG2 0.03 -0.00 -0.10 -0.04 2.40 2.28 2kyiA19 GLN 24 HG3 -0.01 0.10 -0.17 -0.04 2.39 2.26 2kyiA19 GLN 24 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2kyiA19 GLN 24 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2kyiA19 PHE 25 H 0.30 0.16 0.18 -0.55 8.34 8.43 2kyiA19 PHE 25 HA 0.02 0.28 1.07 -0.75 4.62 5.24 2kyiA19 PHE 25 HB2 0.01 -0.03 0.12 -0.04 3.15 3.21 2kyiA19 PHE 25 HB3 0.02 0.03 -0.06 -0.04 3.06 3.01 2kyiA19 PHE 25 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2kyiA19 PHE 25 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2kyiA19 PHE 25 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 2kyiA19 LEU 26 H 0.10 0.82 0.29 -0.55 8.37 9.03 2kyiA19 LEU 26 HA 0.08 0.16 0.96 -0.75 4.35 4.79 2kyiA19 LEU 26 HB2 0.04 0.03 -0.15 -0.04 1.64 1.52 2kyiA19 LEU 26 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 2kyiA19 LEU 26 HG 0.06 -0.02 -0.32 -0.04 1.64 1.31 2kyiA19 LEU 26 HD13 0.05 0.00 -0.06 -0.04 0.93 0.89 2kyiA19 LEU 26 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2kyiA19 SER 27 H 0.07 0.23 0.08 -0.55 8.46 8.29 2kyiA19 SER 27 HA 0.06 0.26 1.06 -0.75 4.49 5.12 2kyiA19 SER 27 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 2kyiA19 SER 27 HB3 0.04 -0.00 -0.08 -0.04 3.93 3.84 2kyiA19 LEU 28 H 0.05 0.80 0.24 -0.55 8.37 8.91 2kyiA19 LEU 28 HA 0.05 0.17 0.96 -0.75 4.35 4.78 2kyiA19 LEU 28 HB2 0.08 0.01 -0.08 -0.04 1.64 1.61 2kyiA19 LEU 28 HB3 0.06 -0.03 0.09 -0.04 1.64 1.73 2kyiA19 LEU 28 HG 0.08 0.00 -0.47 -0.04 1.64 1.20 2kyiA19 LEU 28 HD13 0.10 0.00 -0.04 -0.04 0.93 0.96 2kyiA19 LEU 28 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.80 2kyiA19 THR 29 H 0.03 0.23 0.12 -0.55 8.28 8.12 2kyiA19 THR 29 HA 0.03 0.22 1.10 -0.75 4.39 4.98 2kyiA19 THR 29 HB 0.02 0.01 0.10 -0.04 4.32 4.41 2kyiA19 THR 29 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2kyiA19 GLY 30 H 0.03 0.75 0.39 -0.55 8.43 9.04 2kyiA19 GLY 30 HA2 0.03 0.04 0.32 -0.51 4.01 3.88 2kyiA19 GLY 30 HA3 0.04 0.17 0.97 -0.51 4.01 4.68 2kyiA19 VAL 31 H 0.03 0.49 0.23 -0.55 8.24 8.44 2kyiA19 VAL 31 HA 0.03 0.09 0.65 -0.75 4.13 4.15 2kyiA19 VAL 31 HB 0.02 -0.07 -0.05 -0.04 2.12 1.97 2kyiA19 VAL 31 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.62 2kyiA19 VAL 31 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 2kyiA19 SER 32 H 0.02 0.39 0.40 -0.55 8.46 8.73 2kyiA19 SER 32 HA 0.01 0.05 0.44 -0.75 4.49 4.24 2kyiA19 SER 32 HB2 0.02 0.10 0.00 -0.04 3.95 4.02 2kyiA19 SER 32 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2kyiA19 LYS 33 H 0.01 0.50 0.14 -0.55 8.42 8.51 2kyiA19 LYS 33 HA -0.01 0.11 0.67 -0.75 4.32 4.35 2kyiA19 LYS 33 HB2 -0.00 0.11 -0.22 -0.04 1.87 1.72 2kyiA19 LYS 33 HB3 0.00 -0.04 -0.03 -0.04 1.79 1.68 2kyiA19 LYS 33 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.31 2kyiA19 LYS 33 HG3 -0.00 -0.00 -0.43 -0.04 1.46 0.99 2kyiA19 LYS 33 HD2 -0.01 -0.15 0.12 -0.04 1.69 1.61 2kyiA19 LYS 33 HD3 -0.01 0.03 0.04 -0.04 1.68 1.71 2kyiA19 LYS 33 HE2 -0.01 0.18 0.01 -0.04 2.99 3.12 2kyiA19 LYS 33 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2kyiA19 VAL 34 H -0.01 0.21 0.09 -0.55 8.24 7.98 2kyiA19 VAL 34 HA 0.01 0.12 1.08 -0.75 4.13 4.59 2kyiA19 VAL 34 HB -0.01 0.02 0.10 -0.04 2.12 2.19 2kyiA19 VAL 34 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 2kyiA19 VAL 34 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2kyiA19 GLN 35 H 0.01 0.56 0.31 -0.55 8.47 8.80 2kyiA19 GLN 35 HA 0.01 0.08 0.43 -0.75 4.36 4.12 2kyiA19 GLN 35 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 2kyiA19 GLN 35 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 2kyiA19 GLN 35 HG2 -0.00 0.02 -0.07 -0.04 2.40 2.31 2kyiA19 GLN 35 HG3 -0.01 -0.04 -0.11 -0.04 2.39 2.19 2kyiA19 GLN 35 HE21 -0.00 0.01 -0.07 -0.04 6.97 6.87 2kyiA19 GLN 35 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 2kyiA19 SER 36 H 0.03 0.26 0.20 -0.55 8.46 8.40 2kyiA19 SER 36 HA 0.06 0.17 0.68 -0.75 4.49 4.64 2kyiA19 SER 36 HB2 0.01 -0.07 -0.01 -0.04 3.95 3.84 2kyiA19 SER 36 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 2kyiA19 PHE 37 H 0.14 0.24 0.10 -0.55 8.34 8.27 2kyiA19 PHE 37 HA -0.00 0.15 1.07 -0.75 4.62 5.09 2kyiA19 PHE 37 HB2 -0.01 -0.02 -0.06 -0.04 3.15 3.02 2kyiA19 PHE 37 HB3 0.00 0.02 0.17 -0.04 3.06 3.21 2kyiA19 PHE 37 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.25 2kyiA19 PHE 37 HE2 0.04 0.03 -0.08 -0.04 7.38 7.32 2kyiA19 PHE 37 HZ 0.03 -0.14 -0.03 -0.04 7.32 7.14 2kyiA19 ASP 38 H -0.23 0.58 0.26 -0.55 8.40 8.46 2kyiA19 ASP 38 HA -0.27 0.24 0.91 -0.75 4.63 4.75 2kyiA19 ASP 38 HB2 -0.11 0.16 0.20 -0.04 2.71 2.91 2kyiA19 ASP 38 HB3 -0.12 -0.11 0.14 -0.04 2.70 2.57 2kyiA19 PRO 39 HA -0.25 0.13 0.35 -0.51 4.44 4.16 2kyiA19 PRO 39 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.18 2kyiA19 PRO 39 HB3 -0.09 0.01 0.11 -0.04 2.02 2.01 2kyiA19 PRO 39 HG2 -0.08 0.07 0.09 -0.04 2.03 2.06 2kyiA19 PRO 39 HG3 -0.12 0.08 0.07 -0.04 2.03 2.01 2kyiA19 PRO 39 HD2 -0.12 0.10 0.22 -0.04 3.68 3.84 2kyiA19 PRO 39 HD3 -0.20 0.22 0.23 -0.04 3.65 3.87 2kyiA19 LYS 40 H -0.13 -0.00 -0.46 -0.55 8.42 7.27 2kyiA19 LYS 40 HA -0.07 0.22 0.82 -0.75 4.32 4.54 2kyiA19 LYS 40 HB2 -0.06 -0.07 0.07 -0.04 1.87 1.77 2kyiA19 LYS 40 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 2kyiA19 LYS 40 HG2 -0.04 0.17 0.18 -0.04 1.46 1.73 2kyiA19 LYS 40 HG3 -0.05 -0.10 -0.04 -0.04 1.46 1.23 2kyiA19 LYS 40 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.60 2kyiA19 LYS 40 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2kyiA19 LYS 40 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 2kyiA19 LYS 40 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.91 2kyiA19 GLU 41 H -0.12 0.04 -0.13 -0.55 8.60 7.84 2kyiA19 GLU 41 HA -0.05 0.54 1.05 -0.75 4.29 5.08 2kyiA19 GLU 41 HB2 -0.04 -0.01 -0.26 -0.04 2.09 1.74 2kyiA19 GLU 41 HB3 -0.05 -0.09 -0.01 -0.04 1.99 1.80 2kyiA19 GLU 41 HG2 -0.03 -0.06 -0.32 -0.04 2.34 1.89 2kyiA19 GLU 41 HG3 -0.03 0.16 -0.16 -0.04 2.34 2.27 2kyiA19 ILE 42 H -0.02 0.59 0.30 -0.55 8.25 8.57 2kyiA19 ILE 42 HA 0.02 0.22 1.12 -0.75 4.18 4.78 2kyiA19 ILE 42 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 2kyiA19 ILE 42 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.44 2kyiA19 ILE 42 HG13 -0.04 0.02 -0.29 -0.04 1.21 0.85 2kyiA19 ILE 42 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.91 2kyiA19 ILE 42 HD13 0.18 0.02 -0.15 -0.04 0.88 0.90 2kyiA19 LEU 43 H 0.03 0.63 0.33 -0.55 8.37 8.82 2kyiA19 LEU 43 HA -0.03 0.40 1.17 -0.75 4.35 5.14 2kyiA19 LEU 43 HB2 0.00 -0.15 0.25 -0.04 1.64 1.70 2kyiA19 LEU 43 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 2kyiA19 LEU 43 HG -0.01 -0.03 -0.23 -0.04 1.64 1.32 2kyiA19 LEU 43 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 2kyiA19 LEU 43 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 2kyiA19 LEU 44 H -0.06 0.85 0.40 -0.55 8.37 9.02 2kyiA19 LEU 44 HA -0.00 0.13 1.05 -0.75 4.35 4.77 2kyiA19 LEU 44 HB2 -0.05 -0.04 0.19 -0.04 1.64 1.70 2kyiA19 LEU 44 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 2kyiA19 LEU 44 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 2kyiA19 LEU 44 HD13 0.04 0.00 -0.08 -0.04 0.93 0.84 2kyiA19 LEU 44 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 2kyiA19 GLU 45 H -0.01 0.69 0.40 -0.55 8.60 9.15 2kyiA19 GLU 45 HA -0.02 0.12 0.89 -0.75 4.29 4.53 2kyiA19 GLU 45 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.06 2kyiA19 GLU 45 HB3 0.00 -0.09 0.21 -0.04 1.99 2.07 2kyiA19 GLU 45 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 2kyiA19 GLU 45 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 2kyiA19 THR 46 H 0.00 0.76 0.46 -0.55 8.28 8.95 2kyiA19 THR 46 HA 0.04 -0.07 1.01 -0.75 4.39 4.61 2kyiA19 THR 46 HB 0.11 0.03 0.08 -0.04 4.32 4.50 2kyiA19 THR 46 HG23 0.07 -0.02 -0.31 -0.04 1.22 0.92 2kyiA19 ILE 47 H 0.06 0.41 0.25 -0.55 8.25 8.42 2kyiA19 ILE 47 HA 0.04 0.03 0.33 -0.75 4.18 3.83 2kyiA19 ILE 47 HB 0.05 -0.09 0.15 -0.04 1.89 1.96 2kyiA19 ILE 47 HG12 0.03 -0.01 0.12 -0.04 1.49 1.59 2kyiA19 ILE 47 HG13 0.04 0.16 0.27 -0.04 1.21 1.64 2kyiA19 ILE 47 HG23 0.03 0.01 -0.05 -0.04 0.93 0.87 2kyiA19 ILE 47 HD13 0.02 -0.00 0.07 -0.04 0.88 0.93 2kyiA19 GLN 48 H 0.08 0.07 -0.21 -0.55 8.47 7.86 2kyiA19 GLN 48 HA 0.08 0.22 0.81 -0.75 4.36 4.71 2kyiA19 GLN 48 HB2 0.04 0.03 -0.11 -0.04 2.15 2.08 2kyiA19 GLN 48 HB3 0.04 -0.03 0.15 -0.04 2.02 2.14 2kyiA19 GLN 48 HG2 0.02 -0.05 0.12 -0.04 2.40 2.45 2kyiA19 GLN 48 HG3 0.06 0.04 0.09 -0.04 2.39 2.55 2kyiA19 GLN 48 HE21 0.05 0.05 0.04 -0.04 6.97 7.07 2kyiA19 GLN 48 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2kyiA19 GLY 49 H 0.08 0.55 -0.03 -0.55 8.43 8.48 2kyiA19 GLY 49 HA2 0.03 0.08 0.30 -0.51 4.01 3.92 2kyiA19 GLY 49 HA3 0.21 0.11 0.52 -0.51 4.01 4.34 2kyiA19 VAL 50 H -0.11 0.39 0.23 -0.55 8.24 8.21 2kyiA19 VAL 50 HA -0.16 0.26 1.19 -0.75 4.13 4.67 2kyiA19 VAL 50 HB -0.10 0.01 0.07 -0.04 2.12 2.05 2kyiA19 VAL 50 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.64 2kyiA19 VAL 50 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 2kyiA19 LEU 51 H -0.27 0.74 0.40 -0.55 8.37 8.69 2kyiA19 LEU 51 HA -0.61 0.30 1.12 -0.75 4.35 4.41 2kyiA19 LEU 51 HB2 -0.35 0.01 -0.01 -0.04 1.64 1.25 2kyiA19 LEU 51 HB3 -0.13 -0.10 0.18 -0.04 1.64 1.56 2kyiA19 LEU 51 HG -0.03 -0.03 -0.34 -0.04 1.64 1.20 2kyiA19 LEU 51 HD13 0.14 0.04 -0.09 -0.04 0.93 0.97 2kyiA19 LEU 51 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 2kyiA19 SER 52 H -0.13 0.83 0.32 -0.55 8.46 8.93 2kyiA19 SER 52 HA -0.05 0.21 1.10 -0.75 4.49 5.00 2kyiA19 SER 52 HB2 -0.05 -0.01 0.01 -0.04 3.95 3.85 2kyiA19 SER 52 HB3 -0.04 -0.04 0.24 -0.04 3.93 4.05 2kyiA19 ILE 53 H -0.02 0.77 0.26 -0.55 8.25 8.71 2kyiA19 ILE 53 HA 0.00 0.13 0.91 -0.75 4.18 4.47 2kyiA19 ILE 53 HB 0.00 -0.14 0.21 -0.04 1.89 1.93 2kyiA19 ILE 53 HG12 0.03 0.01 -0.10 -0.04 1.49 1.38 2kyiA19 ILE 53 HG13 0.01 0.07 -0.05 -0.04 1.21 1.19 2kyiA19 ILE 53 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 2kyiA19 ILE 53 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2kyiA19 LYS 54 H -0.01 0.64 0.42 -0.55 8.42 8.93 2kyiA19 LYS 54 HA -0.02 0.25 1.06 -0.75 4.32 4.85 2kyiA19 LYS 54 HB2 -0.01 -0.02 0.21 -0.04 1.87 2.00 2kyiA19 LYS 54 HB3 -0.02 0.00 0.08 -0.04 1.79 1.82 2kyiA19 LYS 54 HG2 -0.02 -0.01 -0.15 -0.04 1.46 1.25 2kyiA19 LYS 54 HG3 -0.01 0.01 -0.36 -0.04 1.46 1.06 2kyiA19 LYS 54 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 2kyiA19 LYS 54 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 2kyiA19 LYS 54 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.85 2kyiA19 LYS 54 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2kyiA19 GLY 55 H -0.03 0.57 0.34 -0.55 8.43 8.76 2kyiA19 GLY 55 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 2kyiA19 GLY 55 HA3 -0.02 0.13 0.86 -0.51 4.01 4.47 2kyiA19 GLU 56 H -0.03 0.82 0.32 -0.55 8.60 9.16 2kyiA19 GLU 56 HA -0.04 0.12 0.98 -0.75 4.29 4.59 2kyiA19 GLU 56 HB2 -0.03 0.03 0.15 -0.04 2.09 2.20 2kyiA19 GLU 56 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 2kyiA19 GLU 56 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 2kyiA19 GLU 56 HG3 -0.02 -0.04 -0.19 -0.04 2.34 2.05 2kyiA19 LYS 57 H -0.05 0.15 0.14 -0.55 8.42 8.11 2kyiA19 LYS 57 HA -0.04 -0.02 0.45 -0.75 4.32 3.94 2kyiA19 LYS 57 HB2 -0.04 -0.00 0.05 -0.04 1.87 1.84 2kyiA19 LYS 57 HB3 -0.04 0.10 0.00 -0.04 1.79 1.81 2kyiA19 LYS 57 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.42 2kyiA19 LYS 57 HG3 -0.06 0.02 0.22 -0.04 1.46 1.60 2kyiA19 LYS 57 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 2kyiA19 LYS 57 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2kyiA19 LYS 57 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2kyiA19 LYS 57 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2kyiA19 LEU 58 H -0.07 0.25 0.05 -0.55 8.37 8.05 2kyiA19 LEU 58 HA -0.02 0.25 0.68 -0.75 4.35 4.50 2kyiA19 LEU 58 HB2 -0.12 0.02 -0.22 -0.04 1.64 1.28 2kyiA19 LEU 58 HB3 -0.03 -0.08 -0.10 -0.04 1.64 1.40 2kyiA19 LEU 58 HG -0.02 0.00 -0.36 -0.04 1.64 1.22 2kyiA19 LEU 58 HD13 -0.05 0.02 -0.94 -0.04 0.93 -0.09 2kyiA19 LEU 58 HD23 -0.04 -0.05 -0.49 -0.04 0.89 0.28 2kyiA19 GLY 59 H 0.00 0.57 -0.04 -0.55 8.43 8.42 2kyiA19 GLY 59 HA2 0.17 0.08 0.73 -0.51 4.01 4.48 2kyiA19 GLY 59 HA3 0.06 0.05 0.24 -0.51 4.01 3.85 2kyiA19 ILE 60 H 0.26 0.10 0.06 -0.55 8.25 8.12 2kyiA19 ILE 60 HA 0.08 0.25 0.82 -0.75 4.18 4.57 2kyiA19 ILE 60 HB 0.08 0.09 -0.05 -0.04 1.89 1.97 2kyiA19 ILE 60 HG12 0.00 -0.10 -0.04 -0.04 1.49 1.31 2kyiA19 ILE 60 HG13 -0.01 -0.09 -0.28 -0.04 1.21 0.80 2kyiA19 ILE 60 HG23 0.04 -0.10 -0.04 -0.04 0.93 0.79 2kyiA19 ILE 60 HD13 0.04 0.15 0.07 -0.04 0.88 1.11 2kyiA19 LYS 61 H 0.00 0.05 -0.04 -0.55 8.42 7.88 2kyiA19 LYS 61 HA 0.05 0.21 0.60 -0.75 4.32 4.42 2kyiA19 LYS 61 HB2 0.01 0.16 -0.31 -0.04 1.87 1.69 2kyiA19 LYS 61 HB3 -0.03 -0.32 -0.00 -0.04 1.79 1.39 2kyiA19 LYS 61 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 2kyiA19 LYS 61 HG3 0.04 -0.08 -0.07 -0.04 1.46 1.31 2kyiA19 LYS 61 HD2 0.04 -0.01 0.06 -0.04 1.69 1.74 2kyiA19 LYS 61 HD3 0.03 0.11 0.08 -0.04 1.68 1.85 2kyiA19 LYS 61 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2kyiA19 LYS 61 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2kyiA19 HIS 62 H -0.08 0.08 -0.06 -0.55 8.41 7.79 2kyiA19 HIS 62 HA -0.22 0.08 0.47 -0.75 4.63 4.21 2kyiA19 HIS 62 HB2 -0.00 0.32 0.07 -0.04 3.26 3.61 2kyiA19 HIS 62 HB3 -0.03 -0.09 -0.11 -0.04 3.20 2.92 2kyiA19 HIS 62 HD2 0.05 0.01 0.08 -0.04 6.97 7.06 2kyiA19 HIS 62 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2kyiA19 LEU 63 H 0.01 0.21 0.02 -0.55 8.37 8.06 2kyiA19 LEU 63 HA -0.19 0.20 0.92 -0.75 4.35 4.52 2kyiA19 LEU 63 HB2 -0.11 0.03 0.03 -0.04 1.64 1.55 2kyiA19 LEU 63 HB3 -0.01 0.00 0.21 -0.04 1.64 1.80 2kyiA19 LEU 63 HG -0.05 0.03 -0.08 -0.04 1.64 1.50 2kyiA19 LEU 63 HD13 -0.10 0.00 0.03 -0.04 0.93 0.83 2kyiA19 LEU 63 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 2kyiA19 ASP 64 H -0.13 0.19 -0.16 -0.55 8.40 7.75 2kyiA19 ASP 64 HA -0.04 0.27 0.82 -0.75 4.63 4.92 2kyiA19 ASP 64 HB2 -0.04 0.08 0.08 -0.04 2.71 2.79 2kyiA19 ASP 64 HB3 -0.04 0.12 -0.09 -0.04 2.70 2.65 2kyiA19 LEU 65 H -0.07 0.13 0.06 -0.55 8.37 7.95 2kyiA19 LEU 65 HA -0.04 0.04 0.32 -0.75 4.35 3.93 2kyiA19 LEU 65 HB2 -0.06 -0.04 -0.12 -0.04 1.64 1.37 2kyiA19 LEU 65 HB3 -0.04 0.29 0.21 -0.04 1.64 2.05 2kyiA19 LEU 65 HG -0.02 -0.06 -0.03 -0.04 1.64 1.49 2kyiA19 LEU 65 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 2kyiA19 LEU 65 HD23 -0.02 0.01 -0.26 -0.04 0.89 0.58 2kyiA19 LYS 66 H -0.03 0.62 -0.96 -0.55 8.42 7.49 2kyiA19 LYS 66 HA -0.01 0.07 0.30 -0.75 4.32 3.92 2kyiA19 LYS 66 HB2 -0.01 -0.04 -0.24 -0.04 1.87 1.54 2kyiA19 LYS 66 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.90 2kyiA19 LYS 66 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2kyiA19 LYS 66 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 2kyiA19 LYS 66 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 2kyiA19 LYS 66 HD3 -0.00 0.05 -0.35 -0.04 1.68 1.34 2kyiA19 LYS 66 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 2kyiA19 LYS 66 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2kyiA19 ALA 67 H -0.00 0.26 0.35 -0.55 8.40 8.46 2kyiA19 ALA 67 HA -0.00 0.11 0.43 -0.75 4.34 4.12 2kyiA19 ALA 67 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 2kyiA19 GLY 68 H -0.00 0.24 0.07 -0.55 8.43 8.18 2kyiA19 GLY 68 HA2 0.01 0.47 0.43 -0.51 4.01 4.42 2kyiA19 GLY 68 HA3 0.01 0.08 0.58 -0.51 4.01 4.17 2kyiA19 GLN 69 H 0.00 0.19 -0.03 -0.55 8.47 8.09 2kyiA19 GLN 69 HA 0.02 0.26 1.10 -0.75 4.36 4.99 2kyiA19 GLN 69 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 2kyiA19 GLN 69 HB3 0.02 0.02 -0.11 -0.04 2.02 1.90 2kyiA19 GLN 69 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.26 2kyiA19 GLN 69 HG3 0.01 0.09 -0.29 -0.04 2.39 2.15 2kyiA19 GLN 69 HE21 0.01 -0.00 -0.12 -0.04 6.97 6.82 2kyiA19 GLN 69 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 2kyiA19 VAL 70 H 0.03 0.74 0.24 -0.55 8.24 8.70 2kyiA19 VAL 70 HA 0.02 0.09 0.96 -0.75 4.13 4.45 2kyiA19 VAL 70 HB 0.04 0.02 0.14 -0.04 2.12 2.27 2kyiA19 VAL 70 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 2kyiA19 VAL 70 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2kyiA19 GLU 71 H 0.04 0.19 0.03 -0.55 8.60 8.31 2kyiA19 GLU 71 HA 0.07 0.43 1.13 -0.75 4.29 5.16 2kyiA19 GLU 71 HB2 0.05 -0.04 -0.17 -0.04 2.09 1.88 2kyiA19 GLU 71 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 2kyiA19 GLU 71 HG2 0.11 0.01 -0.27 -0.04 2.34 2.16 2kyiA19 GLU 71 HG3 0.10 0.02 -0.24 -0.04 2.34 2.17 2kyiA19 VAL 72 H 0.08 0.64 0.24 -0.55 8.24 8.65 2kyiA19 VAL 72 HA 0.08 0.23 0.89 -0.75 4.13 4.58 2kyiA19 VAL 72 HB 0.07 0.05 -0.25 -0.04 2.12 1.95 2kyiA19 VAL 72 HG13 0.12 -0.04 -0.35 -0.04 0.97 0.66 2kyiA19 VAL 72 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 2kyiA19 GLU 73 H 0.01 0.51 0.22 -0.55 8.60 8.80 2kyiA19 GLU 73 HA -0.26 0.27 1.02 -0.75 4.29 4.56 2kyiA19 GLU 73 HB2 -0.73 0.00 -0.05 -0.04 2.09 1.27 2kyiA19 GLU 73 HB3 -0.30 -0.02 -0.09 -0.04 1.99 1.54 2kyiA19 GLU 73 HG2 0.02 0.09 0.12 -0.04 2.34 2.52 2kyiA19 GLU 73 HG3 -0.09 -0.05 0.03 -0.04 2.34 2.20 2kyiA19 GLY 74 H -0.24 0.57 0.28 -0.55 8.43 8.49 2kyiA19 GLY 74 HA2 -0.12 -0.08 0.33 -0.51 4.01 3.63 2kyiA19 GLY 74 HA3 -0.08 0.76 0.93 -0.51 4.01 5.11 2kyiA19 LEU 75 H -0.06 0.77 0.39 -0.55 8.37 8.92 2kyiA19 LEU 75 HA -0.05 0.14 0.93 -0.75 4.35 4.62 2kyiA19 LEU 75 HB2 -0.03 0.01 0.34 -0.04 1.64 1.91 2kyiA19 LEU 75 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 2kyiA19 LEU 75 HG -0.05 -0.07 -0.02 -0.04 1.64 1.46 2kyiA19 LEU 75 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2kyiA19 LEU 75 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 2kyiA19 ILE 76 H -0.03 0.21 0.12 -0.55 8.25 7.99 2kyiA19 ILE 76 HA -0.02 0.07 0.49 -0.75 4.18 3.97 2kyiA19 ILE 76 HB 0.00 0.00 -0.10 -0.04 1.89 1.76 2kyiA19 ILE 76 HG12 -0.01 0.01 0.12 -0.04 1.49 1.57 2kyiA19 ILE 76 HG13 -0.00 0.04 -0.02 -0.04 1.21 1.19 2kyiA19 ILE 76 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 2kyiA19 ILE 76 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2kyiA19 ASP 77 H -0.01 0.71 0.63 -0.55 8.40 9.18 2kyiA19 ASP 77 HA -0.01 0.16 0.83 -0.75 4.63 4.86 2kyiA19 ASP 77 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.69 2kyiA19 ASP 77 HB3 -0.01 -0.04 -0.10 -0.04 2.70 2.51 2kyiA19 ALA 78 H -0.00 0.44 0.25 -0.55 8.40 8.54 2kyiA19 ALA 78 HA 0.01 0.16 0.78 -0.75 4.34 4.54 2kyiA19 ALA 78 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 2kyiA19 LEU 79 H 0.02 0.23 0.13 -0.55 8.37 8.20 2kyiA19 LEU 79 HA 0.02 0.29 1.10 -0.75 4.35 5.01 2kyiA19 LEU 79 HB2 0.04 -0.00 0.13 -0.04 1.64 1.77 2kyiA19 LEU 79 HB3 0.07 0.01 -0.02 -0.04 1.64 1.66 2kyiA19 LEU 79 HG 0.02 -0.03 -0.25 -0.04 1.64 1.34 2kyiA19 LEU 79 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2kyiA19 LEU 79 HD23 0.03 0.04 -0.02 -0.04 0.89 0.89 2kyiA19 VAL 80 H 0.01 0.60 0.28 -0.55 8.24 8.58 2kyiA19 VAL 80 HA 0.05 0.17 0.99 -0.75 4.13 4.59 2kyiA19 VAL 80 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 2kyiA19 VAL 80 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2kyiA19 VAL 80 HG23 0.01 0.01 -0.18 -0.04 0.95 0.74 2kyiA19 TYR 81 H 0.13 0.20 0.09 -0.55 8.29 8.15 2kyiA19 TYR 81 HA -0.00 0.44 1.10 -0.75 4.56 5.34 2kyiA19 TYR 81 HB2 -0.00 -0.06 0.00 -0.04 3.06 2.96 2kyiA19 TYR 81 HB3 -0.01 -0.02 0.15 -0.04 2.98 3.06 2kyiA19 TYR 81 HD2 -0.00 -0.01 -0.12 -0.04 7.15 6.97 2kyiA19 TYR 81 HE2 0.00 -0.05 -0.18 -0.04 6.85 6.58 2kyiA19 PRO 82 HA 0.02 0.03 0.59 -0.51 4.44 4.57 2kyiA19 PRO 82 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.27 2kyiA19 PRO 82 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2kyiA19 PRO 82 HG2 -0.06 -0.07 0.14 -0.04 2.03 2.01 2kyiA19 PRO 82 HG3 -0.04 0.01 0.01 -0.04 2.03 1.96 2kyiA19 PRO 82 HD2 -0.19 0.66 0.32 -0.04 3.68 4.43 2kyiA19 PRO 82 HD3 -0.05 0.05 -0.14 -0.04 3.65 3.46 2kyiA19 LEU 83 H 0.01 0.15 0.27 -0.55 8.37 8.25 2kyiA19 LEU 83 HA -0.04 0.18 0.91 -0.75 4.35 4.65 2kyiA19 LEU 83 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 2kyiA19 LEU 83 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 2kyiA19 LEU 83 HG 0.07 0.13 -0.15 -0.04 1.64 1.65 2kyiA19 LEU 83 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2kyiA19 LEU 83 HD23 0.07 0.04 -0.03 -0.04 0.89 0.93 2kyiA19 GLU 84 H -0.11 0.12 0.09 -0.55 8.60 8.15 2kyiA19 GLU 84 HA -0.07 -0.03 0.38 -0.75 4.29 3.81 2kyiA19 GLU 84 HB2 0.00 0.23 0.07 -0.04 2.09 2.35 2kyiA19 GLU 84 HB3 0.05 -0.01 -0.06 -0.04 1.99 1.93 2kyiA19 GLU 84 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2kyiA19 GLU 84 HG3 -0.00 -0.05 -0.18 -0.04 2.34 2.07 2kyiA19 HIS 85 H -0.05 0.12 0.03 -0.55 8.41 7.96 2kyiA19 HIS 85 HA -0.03 0.19 0.82 -0.75 4.63 4.85 2kyiA19 HIS 85 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 2kyiA19 HIS 85 HB3 -0.12 0.04 0.02 -0.04 3.20 3.10 2kyiA19 HIS 85 HD2 -0.03 0.05 -0.09 -0.04 6.97 6.85 2kyiA19 HIS 85 HE1 0.01 0.03 -0.07 -0.04 7.75 7.68 2kyiA19 HIS 86 H 0.08 0.32 -0.03 -0.55 8.41 8.25 2kyiA19 HIS 86 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2kyiA19 HIS 86 HB2 -0.05 0.04 0.04 -0.04 3.26 3.25 2kyiA19 HIS 86 HB3 -0.14 -0.01 0.07 -0.04 3.20 3.08 2kyiA19 HIS 86 HD2 -0.32 -0.06 -0.32 -0.04 6.97 6.23 2kyiA19 HIS 86 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 2kyiA19 HIS 87 H -0.27 0.13 0.20 -0.55 8.41 7.92 2kyiA19 HIS 87 HA -0.18 0.12 0.75 -0.75 4.63 4.57 2kyiA19 HIS 87 HB2 -0.23 -0.04 0.09 -0.04 3.26 3.04 2kyiA19 HIS 87 HB3 -0.18 0.09 -0.01 -0.04 3.20 3.07 2kyiA19 HIS 87 HD2 -0.06 0.14 0.08 -0.04 6.97 7.09 2kyiA19 HIS 87 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 2kyiA19 HIS 88 H -0.06 0.15 0.16 -0.55 8.41 8.12 2kyiA19 HIS 88 HA -0.15 0.18 0.87 -0.75 4.63 4.77 2kyiA19 HIS 88 HB2 -0.00 0.02 0.12 -0.04 3.26 3.35 2kyiA19 HIS 88 HB3 0.03 -0.06 0.06 -0.04 3.20 3.18 2kyiA19 HIS 88 HD2 0.08 -0.01 0.01 -0.04 6.97 7.01 2kyiA19 HIS 88 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2kyiA19 HIS 89 H 0.09 0.19 0.12 -0.55 8.41 8.26 2kyiA19 HIS 89 HA 0.03 0.21 0.69 -0.75 4.63 4.80 2kyiA19 HIS 89 HB2 0.11 0.00 0.04 -0.04 3.26 3.37 2kyiA19 HIS 89 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 2kyiA19 HIS 89 HD2 0.10 -0.01 0.02 -0.04 6.97 7.04 2kyiA19 HIS 89 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 2kyiA19 HIS 90 H 0.18 0.03 -0.27 -0.55 8.41 7.80 2kyiA19 HIS 90 HA 0.05 0.22 0.35 -0.75 4.63 4.51 2kyiA19 HIS 90 HB2 0.06 -0.06 -0.10 -0.04 3.26 3.12 2kyiA19 HIS 90 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 2kyiA19 HIS 90 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 2kyiA19 HIS 90 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71