============================================================================= 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 -2.403 9.712 -8.990 -99.200 -91.000 PHE 18 1.000 -15.186 2.651 -1.384 -99.200 -91.000 HIS 43 0.900 -12.623 3.002 -6.206 -99.200 -91.000 TYR 62 0.840 -1.689 -7.664 5.307 -99.200 -91.000 HIS 66 0.900 2.520 -14.861 11.977 -99.200 -91.000 HIS 67 0.900 -3.529 -17.044 16.432 -99.200 -91.000 HIS 68 0.900 3.351 -18.396 17.858 -99.200 -91.000 HIS 69 0.900 3.748 -15.434 24.573 -99.200 -91.000 HIS 70 0.900 -3.874 -9.229 21.947 -99.200 -91.000 HIS 71 0.900 3.239 -8.673 20.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA20 MET 20 HA -0.02 -0.05 0.20 -0.75 4.52 3.90 2kyiA20 MET 20 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 2kyiA20 MET 20 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2kyiA20 MET 20 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 2kyiA20 MET 20 HG3 -0.01 -0.00 0.04 -0.04 2.56 2.55 2kyiA20 MET 20 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2kyiA20 ASP 21 H -0.04 0.27 0.13 -0.55 8.40 8.22 2kyiA20 ASP 21 HA -0.01 0.09 0.61 -0.75 4.63 4.57 2kyiA20 ASP 21 HB2 0.00 0.11 -0.21 -0.04 2.71 2.58 2kyiA20 ASP 21 HB3 -0.02 0.09 0.03 -0.04 2.70 2.76 2kyiA20 ASN 22 H -0.01 0.16 0.12 -0.55 8.53 8.26 2kyiA20 ASN 22 HA -0.03 0.15 0.49 -0.75 4.76 4.62 2kyiA20 ASN 22 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 2kyiA20 ASN 22 HB3 -0.00 -0.00 0.02 -0.04 2.79 2.76 2kyiA20 ASN 22 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.97 2kyiA20 ASN 22 HD22 -0.01 0.07 0.06 -0.04 7.74 7.81 2kyiA20 ARG 23 H -0.01 -0.06 -0.37 -0.55 8.46 7.47 2kyiA20 ARG 23 HA 0.02 0.13 0.53 -0.75 4.34 4.26 2kyiA20 ARG 23 HB2 0.06 -0.03 0.04 -0.04 1.90 1.93 2kyiA20 ARG 23 HB3 0.12 0.05 -0.11 -0.04 1.80 1.82 2kyiA20 ARG 23 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 2kyiA20 ARG 23 HG3 0.03 -0.11 -0.04 -0.04 1.67 1.51 2kyiA20 ARG 23 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.18 2kyiA20 ARG 23 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 2kyiA20 GLN 24 H 0.02 0.53 0.46 -0.55 8.47 8.93 2kyiA20 GLN 24 HA -0.26 0.16 0.87 -0.75 4.36 4.37 2kyiA20 GLN 24 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 2kyiA20 GLN 24 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.95 2kyiA20 GLN 24 HG2 -0.10 0.02 -0.08 -0.04 2.40 2.21 2kyiA20 GLN 24 HG3 -0.05 0.15 -0.13 -0.04 2.39 2.31 2kyiA20 GLN 24 HE21 -0.05 0.00 0.00 -0.04 6.97 6.88 2kyiA20 GLN 24 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.59 2kyiA20 PHE 25 H -0.22 0.16 0.16 -0.55 8.34 7.89 2kyiA20 PHE 25 HA 0.02 0.19 0.94 -0.75 4.62 5.02 2kyiA20 PHE 25 HB2 0.02 -0.03 0.17 -0.04 3.15 3.26 2kyiA20 PHE 25 HB3 0.02 0.02 -0.01 -0.04 3.06 3.05 2kyiA20 PHE 25 HD2 0.02 0.01 -0.23 -0.04 7.28 7.04 2kyiA20 PHE 25 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 2kyiA20 PHE 25 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2kyiA20 LEU 26 H 0.15 0.73 0.31 -0.55 8.37 9.02 2kyiA20 LEU 26 HA 0.07 0.14 0.96 -0.75 4.35 4.77 2kyiA20 LEU 26 HB2 0.05 -0.01 -0.07 -0.04 1.64 1.57 2kyiA20 LEU 26 HB3 0.05 0.04 0.18 -0.04 1.64 1.87 2kyiA20 LEU 26 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 2kyiA20 LEU 26 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2kyiA20 LEU 26 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2kyiA20 SER 27 H 0.06 0.24 0.13 -0.55 8.46 8.34 2kyiA20 SER 27 HA 0.05 0.26 1.11 -0.75 4.49 5.16 2kyiA20 SER 27 HB2 0.05 -0.00 0.12 -0.04 3.95 4.07 2kyiA20 SER 27 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.87 2kyiA20 LEU 28 H 0.03 0.74 0.30 -0.55 8.37 8.90 2kyiA20 LEU 28 HA 0.03 0.15 0.98 -0.75 4.35 4.75 2kyiA20 LEU 28 HB2 0.03 -0.01 -0.14 -0.04 1.64 1.48 2kyiA20 LEU 28 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 2kyiA20 LEU 28 HG 0.03 0.17 -0.19 -0.04 1.64 1.62 2kyiA20 LEU 28 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2kyiA20 LEU 28 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 2kyiA20 THR 29 H 0.02 0.17 0.17 -0.55 8.28 8.09 2kyiA20 THR 29 HA 0.02 0.25 0.98 -0.75 4.39 4.88 2kyiA20 THR 29 HB 0.02 0.02 0.05 -0.04 4.32 4.37 2kyiA20 THR 29 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2kyiA20 GLY 30 H 0.02 0.23 0.16 -0.55 8.43 8.30 2kyiA20 GLY 30 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2kyiA20 GLY 30 HA3 0.03 0.08 0.56 -0.51 4.01 4.17 2kyiA20 VAL 31 H 0.02 0.50 0.01 -0.55 8.24 8.22 2kyiA20 VAL 31 HA 0.03 0.12 0.71 -0.75 4.13 4.23 2kyiA20 VAL 31 HB 0.02 -0.04 -0.12 -0.04 2.12 1.94 2kyiA20 VAL 31 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 2kyiA20 VAL 31 HG23 0.03 0.01 -0.26 -0.04 0.95 0.68 2kyiA20 SER 32 H 0.02 0.62 0.39 -0.55 8.46 8.94 2kyiA20 SER 32 HA 0.01 0.09 0.59 -0.75 4.49 4.42 2kyiA20 SER 32 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.87 2kyiA20 SER 32 HB3 0.01 0.07 0.07 -0.04 3.93 4.05 2kyiA20 LYS 33 H 0.01 0.45 0.22 -0.55 8.42 8.55 2kyiA20 LYS 33 HA 0.01 0.13 0.67 -0.75 4.32 4.37 2kyiA20 LYS 33 HB2 0.01 0.12 -0.29 -0.04 1.87 1.66 2kyiA20 LYS 33 HB3 0.01 -0.06 -0.09 -0.04 1.79 1.61 2kyiA20 LYS 33 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 2kyiA20 LYS 33 HG3 0.01 0.09 -0.31 -0.04 1.46 1.22 2kyiA20 LYS 33 HD2 0.01 -0.11 0.13 -0.04 1.69 1.67 2kyiA20 LYS 33 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2kyiA20 LYS 33 HE2 0.01 0.16 0.04 -0.04 2.99 3.16 2kyiA20 LYS 33 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2kyiA20 VAL 34 H 0.02 0.20 0.09 -0.55 8.24 8.00 2kyiA20 VAL 34 HA 0.03 0.09 1.07 -0.75 4.13 4.57 2kyiA20 VAL 34 HB 0.06 -0.00 -0.02 -0.04 2.12 2.11 2kyiA20 VAL 34 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 2kyiA20 VAL 34 HG23 0.16 -0.00 -0.31 -0.04 0.95 0.75 2kyiA20 GLN 35 H 0.02 0.58 0.32 -0.55 8.47 8.84 2kyiA20 GLN 35 HA 0.01 0.11 0.54 -0.75 4.36 4.26 2kyiA20 GLN 35 HB2 -0.00 -0.00 0.14 -0.04 2.15 2.24 2kyiA20 GLN 35 HB3 -0.00 -0.00 0.02 -0.04 2.02 2.00 2kyiA20 GLN 35 HG2 -0.00 0.01 -0.06 -0.04 2.40 2.31 2kyiA20 GLN 35 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.31 2kyiA20 GLN 35 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.86 2kyiA20 GLN 35 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.56 2kyiA20 SER 36 H 0.03 0.27 0.16 -0.55 8.46 8.38 2kyiA20 SER 36 HA 0.06 0.16 0.66 -0.75 4.49 4.62 2kyiA20 SER 36 HB2 0.01 0.08 -0.18 -0.04 3.95 3.82 2kyiA20 SER 36 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2kyiA20 PHE 37 H 0.16 0.23 0.06 -0.55 8.34 8.24 2kyiA20 PHE 37 HA -0.01 0.13 1.01 -0.75 4.62 4.99 2kyiA20 PHE 37 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.02 2kyiA20 PHE 37 HB3 0.01 0.01 0.15 -0.04 3.06 3.18 2kyiA20 PHE 37 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.06 2kyiA20 PHE 37 HE2 -0.11 -0.02 -0.11 -0.04 7.38 7.10 2kyiA20 PHE 37 HZ 0.30 0.04 -0.01 -0.04 7.32 7.61 2kyiA20 ASP 38 H -0.29 0.42 0.13 -0.55 8.40 8.11 2kyiA20 ASP 38 HA -0.06 0.23 0.87 -0.75 4.63 4.92 2kyiA20 ASP 38 HB2 -0.03 0.02 -0.08 -0.04 2.71 2.58 2kyiA20 ASP 38 HB3 -0.09 0.12 0.16 -0.04 2.70 2.85 2kyiA20 PRO 39 HA -0.15 0.09 0.30 -0.51 4.44 4.17 2kyiA20 PRO 39 HB2 -0.02 0.05 0.02 -0.04 2.28 2.28 2kyiA20 PRO 39 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.05 2kyiA20 PRO 39 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 2kyiA20 PRO 39 HG3 0.05 0.07 0.05 -0.04 2.03 2.15 2kyiA20 PRO 39 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 2kyiA20 PRO 39 HD3 0.01 0.23 0.17 -0.04 3.65 4.02 2kyiA20 LYS 40 H -0.08 0.05 -0.48 -0.55 8.42 7.36 2kyiA20 LYS 40 HA -0.05 0.53 0.98 -0.75 4.32 5.03 2kyiA20 LYS 40 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.81 2kyiA20 LYS 40 HB3 -0.03 0.00 0.18 -0.04 1.79 1.90 2kyiA20 LYS 40 HG2 -0.02 0.10 0.10 -0.04 1.46 1.59 2kyiA20 LYS 40 HG3 -0.02 -0.09 -0.04 -0.04 1.46 1.27 2kyiA20 LYS 40 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2kyiA20 LYS 40 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2kyiA20 LYS 40 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 2kyiA20 LYS 40 HE3 -0.02 0.06 0.05 -0.04 2.99 3.05 2kyiA20 GLU 41 H -0.13 0.41 -0.24 -0.55 8.60 8.09 2kyiA20 GLU 41 HA -0.08 0.29 0.85 -0.75 4.29 4.60 2kyiA20 GLU 41 HB2 -0.05 0.10 -0.33 -0.04 2.09 1.78 2kyiA20 GLU 41 HB3 -0.05 -0.09 -0.03 -0.04 1.99 1.78 2kyiA20 GLU 41 HG2 -0.05 -0.02 -0.33 -0.04 2.34 1.90 2kyiA20 GLU 41 HG3 -0.04 0.02 -0.13 -0.04 2.34 2.15 2kyiA20 ILE 42 H -0.10 0.83 0.34 -0.55 8.25 8.77 2kyiA20 ILE 42 HA -0.13 0.19 1.18 -0.75 4.18 4.67 2kyiA20 ILE 42 HB -0.11 -0.02 0.15 -0.04 1.89 1.88 2kyiA20 ILE 42 HG12 -0.72 -0.11 -0.05 -0.04 1.49 0.57 2kyiA20 ILE 42 HG13 -0.31 0.01 -0.15 -0.04 1.21 0.71 2kyiA20 ILE 42 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2kyiA20 ILE 42 HD13 -0.32 0.04 -0.08 -0.04 0.88 0.48 2kyiA20 LEU 43 H -0.02 0.70 0.33 -0.55 8.37 8.83 2kyiA20 LEU 43 HA -0.03 0.30 1.06 -0.75 4.35 4.92 2kyiA20 LEU 43 HB2 -0.01 -0.12 0.28 -0.04 1.64 1.74 2kyiA20 LEU 43 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 2kyiA20 LEU 43 HG -0.03 0.01 -0.14 -0.04 1.64 1.43 2kyiA20 LEU 43 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2kyiA20 LEU 43 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 2kyiA20 LEU 44 H -0.02 0.64 0.27 -0.55 8.37 8.71 2kyiA20 LEU 44 HA 0.01 0.07 0.94 -0.75 4.35 4.63 2kyiA20 LEU 44 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 2kyiA20 LEU 44 HB3 0.02 0.03 -0.10 -0.04 1.64 1.54 2kyiA20 LEU 44 HG 0.00 -0.00 -0.19 -0.04 1.64 1.41 2kyiA20 LEU 44 HD13 0.01 0.01 -0.11 -0.04 0.93 0.79 2kyiA20 LEU 44 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 2kyiA20 GLU 45 H 0.00 0.60 0.43 -0.55 8.60 9.09 2kyiA20 GLU 45 HA -0.02 0.09 0.87 -0.75 4.29 4.47 2kyiA20 GLU 45 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 2kyiA20 GLU 45 HB3 0.00 -0.04 0.28 -0.04 1.99 2.19 2kyiA20 GLU 45 HG2 0.00 0.05 -0.09 -0.04 2.34 2.26 2kyiA20 GLU 45 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 2kyiA20 THR 46 H 0.01 0.69 0.44 -0.55 8.28 8.87 2kyiA20 THR 46 HA 0.04 0.10 1.05 -0.75 4.39 4.83 2kyiA20 THR 46 HB 0.06 -0.05 -0.19 -0.04 4.32 4.10 2kyiA20 THR 46 HG23 0.19 0.02 -0.22 -0.04 1.22 1.18 2kyiA20 ILE 47 H 0.07 0.21 0.18 -0.55 8.25 8.17 2kyiA20 ILE 47 HA 0.04 -0.00 0.43 -0.75 4.18 3.90 2kyiA20 ILE 47 HB 0.04 0.01 0.06 -0.04 1.89 1.96 2kyiA20 ILE 47 HG12 0.06 0.01 0.16 -0.04 1.49 1.69 2kyiA20 ILE 47 HG13 0.07 0.00 0.15 -0.04 1.21 1.39 2kyiA20 ILE 47 HG23 0.03 0.04 0.13 -0.04 0.93 1.08 2kyiA20 ILE 47 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 2kyiA20 GLN 48 H 0.04 0.17 0.30 -0.55 8.47 8.43 2kyiA20 GLN 48 HA 0.04 -0.01 0.37 -0.75 4.36 4.01 2kyiA20 GLN 48 HB2 0.08 0.21 -0.12 -0.04 2.15 2.29 2kyiA20 GLN 48 HB3 0.07 -0.01 0.15 -0.04 2.02 2.18 2kyiA20 GLN 48 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 2kyiA20 GLN 48 HG3 0.04 -0.11 -0.19 -0.04 2.39 2.10 2kyiA20 GLN 48 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2kyiA20 GLN 48 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 2kyiA20 GLY 49 H 0.07 0.30 -0.85 -0.55 8.43 7.40 2kyiA20 GLY 49 HA2 -0.02 0.11 0.66 -0.51 4.01 4.25 2kyiA20 GLY 49 HA3 0.03 0.08 0.17 -0.51 4.01 3.78 2kyiA20 VAL 50 H -0.35 0.29 0.18 -0.55 8.24 7.81 2kyiA20 VAL 50 HA -0.12 0.17 1.10 -0.75 4.13 4.53 2kyiA20 VAL 50 HB -0.16 0.01 0.04 -0.04 2.12 1.97 2kyiA20 VAL 50 HG13 -0.08 0.00 -0.29 -0.04 0.97 0.57 2kyiA20 VAL 50 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.66 2kyiA20 LEU 51 H -0.09 0.72 0.33 -0.55 8.37 8.78 2kyiA20 LEU 51 HA -0.18 0.21 1.05 -0.75 4.35 4.67 2kyiA20 LEU 51 HB2 0.15 0.00 -0.04 -0.04 1.64 1.71 2kyiA20 LEU 51 HB3 0.03 -0.02 0.15 -0.04 1.64 1.76 2kyiA20 LEU 51 HG 0.03 -0.01 -0.38 -0.04 1.64 1.25 2kyiA20 LEU 51 HD13 0.19 0.02 -0.19 -0.04 0.93 0.91 2kyiA20 LEU 51 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 2kyiA20 SER 52 H -0.05 0.68 0.31 -0.55 8.46 8.84 2kyiA20 SER 52 HA -0.04 0.15 0.94 -0.75 4.49 4.78 2kyiA20 SER 52 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.90 2kyiA20 SER 52 HB3 -0.03 0.04 0.29 -0.04 3.93 4.18 2kyiA20 ILE 53 H -0.03 0.71 0.32 -0.55 8.25 8.70 2kyiA20 ILE 53 HA -0.01 0.18 1.05 -0.75 4.18 4.64 2kyiA20 ILE 53 HB -0.04 -0.02 0.23 -0.04 1.89 2.02 2kyiA20 ILE 53 HG12 0.01 -0.00 -0.13 -0.04 1.49 1.32 2kyiA20 ILE 53 HG13 -0.01 0.03 -0.18 -0.04 1.21 1.01 2kyiA20 ILE 53 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 2kyiA20 ILE 53 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 2kyiA20 LYS 54 H -0.02 0.64 0.38 -0.55 8.42 8.87 2kyiA20 LYS 54 HA -0.04 0.26 1.07 -0.75 4.32 4.86 2kyiA20 LYS 54 HB2 -0.02 -0.11 0.15 -0.04 1.87 1.85 2kyiA20 LYS 54 HB3 -0.02 0.10 0.19 -0.04 1.79 2.02 2kyiA20 LYS 54 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.27 2kyiA20 LYS 54 HG3 -0.02 0.05 -0.11 -0.04 1.46 1.34 2kyiA20 LYS 54 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2kyiA20 LYS 54 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.54 2kyiA20 LYS 54 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2kyiA20 LYS 54 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2kyiA20 GLY 55 H -0.04 0.74 0.27 -0.55 8.43 8.85 2kyiA20 GLY 55 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 2kyiA20 GLY 55 HA3 -0.02 0.04 0.50 -0.51 4.01 4.02 2kyiA20 GLU 56 H -0.01 0.82 0.22 -0.55 8.60 9.09 2kyiA20 GLU 56 HA -0.01 0.14 1.01 -0.75 4.29 4.67 2kyiA20 GLU 56 HB2 0.00 0.05 0.18 -0.04 2.09 2.27 2kyiA20 GLU 56 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 2kyiA20 GLU 56 HG2 -0.01 -0.01 -0.19 -0.04 2.34 2.10 2kyiA20 GLU 56 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 2kyiA20 LYS 57 H -0.01 0.16 0.11 -0.55 8.42 8.12 2kyiA20 LYS 57 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 2kyiA20 LYS 57 HB2 0.02 0.03 -0.23 -0.04 1.87 1.65 2kyiA20 LYS 57 HB3 0.03 0.02 0.23 -0.04 1.79 2.03 2kyiA20 LYS 57 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2kyiA20 LYS 57 HG3 0.02 0.00 0.05 -0.04 1.46 1.50 2kyiA20 LYS 57 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2kyiA20 LYS 57 HD3 0.01 -0.04 0.09 -0.04 1.68 1.69 2kyiA20 LYS 57 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.75 2kyiA20 LYS 57 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2kyiA20 LEU 58 H -0.03 0.29 -0.05 -0.55 8.37 8.03 2kyiA20 LEU 58 HA 0.04 0.21 0.46 -0.75 4.35 4.30 2kyiA20 LEU 58 HB2 -0.15 0.02 -0.05 -0.04 1.64 1.42 2kyiA20 LEU 58 HB3 -0.10 -0.01 -0.03 -0.04 1.64 1.46 2kyiA20 LEU 58 HG -0.02 0.01 -0.33 -0.04 1.64 1.27 2kyiA20 LEU 58 HD13 -0.02 0.06 -0.65 -0.04 0.93 0.28 2kyiA20 LEU 58 HD23 -0.08 -0.01 -0.36 -0.04 0.89 0.39 2kyiA20 GLY 59 H 0.11 0.63 0.04 -0.55 8.43 8.67 2kyiA20 GLY 59 HA2 0.50 0.19 0.78 -0.51 4.01 4.98 2kyiA20 GLY 59 HA3 0.17 -0.10 0.28 -0.51 4.01 3.85 2kyiA20 ILE 60 H -0.01 0.04 0.06 -0.55 8.25 7.78 2kyiA20 ILE 60 HA -0.08 -0.10 0.41 -0.75 4.18 3.66 2kyiA20 ILE 60 HB 0.03 0.27 0.08 -0.04 1.89 2.23 2kyiA20 ILE 60 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 2kyiA20 ILE 60 HG13 0.03 -0.05 -0.22 -0.04 1.21 0.93 2kyiA20 ILE 60 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 2kyiA20 ILE 60 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2kyiA20 LYS 61 H -0.19 0.03 0.09 -0.55 8.42 7.79 2kyiA20 LYS 61 HA -0.15 -0.07 0.37 -0.75 4.32 3.71 2kyiA20 LYS 61 HB2 -0.07 -0.03 -0.05 -0.04 1.87 1.68 2kyiA20 LYS 61 HB3 -0.05 0.17 -0.13 -0.04 1.79 1.74 2kyiA20 LYS 61 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 2kyiA20 LYS 61 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.26 2kyiA20 LYS 61 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 2kyiA20 LYS 61 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.54 2kyiA20 LYS 61 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 2kyiA20 LYS 61 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.91 2kyiA20 HIS 62 H -0.27 0.07 -0.06 -0.55 8.41 7.60 2kyiA20 HIS 62 HA -0.01 -0.10 0.39 -0.75 4.63 4.16 2kyiA20 HIS 62 HB2 0.01 -0.10 0.08 -0.04 3.26 3.20 2kyiA20 HIS 62 HB3 0.02 0.37 0.38 -0.04 3.20 3.93 2kyiA20 HIS 62 HD2 -0.16 -0.03 0.04 -0.04 6.97 6.76 2kyiA20 HIS 62 HE1 0.18 -0.06 -0.41 -0.04 7.75 7.42 2kyiA20 LEU 63 H 0.01 0.03 0.16 -0.55 8.37 8.02 2kyiA20 LEU 63 HA -0.00 0.23 0.52 -0.75 4.35 4.34 2kyiA20 LEU 63 HB2 -0.04 0.07 0.17 -0.04 1.64 1.80 2kyiA20 LEU 63 HB3 -0.06 0.00 -0.12 -0.04 1.64 1.43 2kyiA20 LEU 63 HG -0.02 0.05 -0.20 -0.04 1.64 1.43 2kyiA20 LEU 63 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2kyiA20 LEU 63 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.73 2kyiA20 ASP 64 H 0.02 -0.10 0.14 -0.55 8.40 7.92 2kyiA20 ASP 64 HA -0.00 0.22 0.58 -0.75 4.63 4.68 2kyiA20 ASP 64 HB2 0.01 -0.05 0.26 -0.04 2.71 2.90 2kyiA20 ASP 64 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 2kyiA20 LEU 65 H 0.02 0.12 0.15 -0.55 8.37 8.11 2kyiA20 LEU 65 HA 0.01 0.06 0.25 -0.75 4.35 3.92 2kyiA20 LEU 65 HB2 0.01 -0.06 -0.24 -0.04 1.64 1.31 2kyiA20 LEU 65 HB3 0.00 0.29 0.05 -0.04 1.64 1.94 2kyiA20 LEU 65 HG 0.01 -0.00 0.15 -0.04 1.64 1.76 2kyiA20 LEU 65 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.69 2kyiA20 LEU 65 HD23 0.00 0.05 -0.05 -0.04 0.89 0.86 2kyiA20 LYS 66 H 0.01 -0.02 -0.17 -0.55 8.42 7.69 2kyiA20 LYS 66 HA 0.00 0.23 0.29 -0.75 4.32 4.09 2kyiA20 LYS 66 HB2 0.00 0.06 0.03 -0.04 1.87 1.92 2kyiA20 LYS 66 HB3 0.00 0.05 -0.00 -0.04 1.79 1.80 2kyiA20 LYS 66 HG2 0.01 -0.16 0.08 -0.04 1.46 1.35 2kyiA20 LYS 66 HG3 0.01 0.05 -0.10 -0.04 1.46 1.37 2kyiA20 LYS 66 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2kyiA20 LYS 66 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2kyiA20 LYS 66 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kyiA20 LYS 66 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2kyiA20 ALA 67 H 0.01 -0.08 -0.08 -0.55 8.40 7.70 2kyiA20 ALA 67 HA 0.01 0.32 0.85 -0.75 4.34 4.77 2kyiA20 ALA 67 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2kyiA20 GLY 68 H 0.01 0.29 -0.34 -0.55 8.43 7.84 2kyiA20 GLY 68 HA2 0.01 0.40 0.30 -0.51 4.01 4.21 2kyiA20 GLY 68 HA3 0.02 0.04 0.52 -0.51 4.01 4.07 2kyiA20 GLN 69 H 0.02 -0.16 -0.42 -0.55 8.47 7.36 2kyiA20 GLN 69 HA 0.02 0.26 0.77 -0.75 4.36 4.65 2kyiA20 GLN 69 HB2 0.02 0.08 -0.06 -0.04 2.15 2.15 2kyiA20 GLN 69 HB3 0.02 -0.16 0.06 -0.04 2.02 1.89 2kyiA20 GLN 69 HG2 0.03 0.01 -0.43 -0.04 2.40 1.97 2kyiA20 GLN 69 HG3 0.02 0.05 -0.15 -0.04 2.39 2.27 2kyiA20 GLN 69 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 2kyiA20 GLN 69 HE22 0.01 0.01 -0.06 -0.04 7.69 7.62 2kyiA20 VAL 70 H 0.03 0.88 0.34 -0.55 8.24 8.93 2kyiA20 VAL 70 HA 0.04 0.04 0.91 -0.75 4.13 4.36 2kyiA20 VAL 70 HB 0.01 0.04 0.06 -0.04 2.12 2.19 2kyiA20 VAL 70 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.67 2kyiA20 VAL 70 HG23 0.02 -0.02 -0.31 -0.04 0.95 0.60 2kyiA20 GLU 71 H 0.08 0.14 0.16 -0.55 8.60 8.43 2kyiA20 GLU 71 HA 0.05 0.24 1.13 -0.75 4.29 4.95 2kyiA20 GLU 71 HB2 0.07 0.08 0.21 -0.04 2.09 2.41 2kyiA20 GLU 71 HB3 0.05 0.05 -0.03 -0.04 1.99 2.02 2kyiA20 GLU 71 HG2 0.04 0.01 -0.07 -0.04 2.34 2.27 2kyiA20 GLU 71 HG3 0.04 -0.13 -0.19 -0.04 2.34 2.02 2kyiA20 VAL 72 H 0.07 0.71 0.30 -0.55 8.24 8.77 2kyiA20 VAL 72 HA 0.20 0.33 0.87 -0.75 4.13 4.78 2kyiA20 VAL 72 HB 0.04 -0.01 -0.15 -0.04 2.12 1.96 2kyiA20 VAL 72 HG13 -0.18 -0.02 -0.27 -0.04 0.97 0.46 2kyiA20 VAL 72 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.91 2kyiA20 GLU 73 H 0.16 0.76 0.25 -0.55 8.60 9.23 2kyiA20 GLU 73 HA 0.18 0.18 1.15 -0.75 4.29 5.04 2kyiA20 GLU 73 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 2kyiA20 GLU 73 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 2kyiA20 GLU 73 HG2 0.17 0.00 -0.22 -0.04 2.34 2.25 2kyiA20 GLU 73 HG3 0.40 0.01 -0.10 -0.04 2.34 2.61 2kyiA20 GLY 74 H 0.14 0.57 0.30 -0.55 8.43 8.90 2kyiA20 GLY 74 HA2 0.07 0.07 0.46 -0.51 4.01 4.10 2kyiA20 GLY 74 HA3 0.05 0.10 0.33 -0.51 4.01 3.98 2kyiA20 LEU 75 H 0.02 0.79 0.19 -0.55 8.37 8.82 2kyiA20 LEU 75 HA 0.01 0.21 1.06 -0.75 4.35 4.88 2kyiA20 LEU 75 HB2 0.01 -0.09 0.26 -0.04 1.64 1.78 2kyiA20 LEU 75 HB3 0.00 0.08 0.04 -0.04 1.64 1.73 2kyiA20 LEU 75 HG 0.03 -0.04 -0.27 -0.04 1.64 1.32 2kyiA20 LEU 75 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2kyiA20 LEU 75 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2kyiA20 ILE 76 H 0.01 0.21 0.11 -0.55 8.25 8.04 2kyiA20 ILE 76 HA -0.00 0.02 0.43 -0.75 4.18 3.87 2kyiA20 ILE 76 HB -0.00 0.01 -0.05 -0.04 1.89 1.81 2kyiA20 ILE 76 HG12 0.00 0.01 0.13 -0.04 1.49 1.58 2kyiA20 ILE 76 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.13 2kyiA20 ILE 76 HG23 0.01 0.01 -0.13 -0.04 0.93 0.79 2kyiA20 ILE 76 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 2kyiA20 ASP 77 H -0.01 0.77 0.53 -0.55 8.40 9.14 2kyiA20 ASP 77 HA -0.01 0.17 0.81 -0.75 4.63 4.85 2kyiA20 ASP 77 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.62 2kyiA20 ASP 77 HB3 -0.01 -0.05 -0.20 -0.04 2.70 2.40 2kyiA20 ALA 78 H -0.01 0.37 0.25 -0.55 8.40 8.46 2kyiA20 ALA 78 HA -0.00 0.11 0.59 -0.75 4.34 4.29 2kyiA20 ALA 78 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 2kyiA20 LEU 79 H 0.01 0.22 0.14 -0.55 8.37 8.19 2kyiA20 LEU 79 HA 0.01 0.28 1.09 -0.75 4.35 4.98 2kyiA20 LEU 79 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 2kyiA20 LEU 79 HB3 0.03 0.01 -0.01 -0.04 1.64 1.64 2kyiA20 LEU 79 HG 0.01 -0.05 -0.18 -0.04 1.64 1.37 2kyiA20 LEU 79 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 2kyiA20 LEU 79 HD23 0.01 0.04 -0.04 -0.04 0.89 0.85 2kyiA20 VAL 80 H 0.01 0.67 0.26 -0.55 8.24 8.63 2kyiA20 VAL 80 HA 0.04 0.15 0.99 -0.75 4.13 4.56 2kyiA20 VAL 80 HB -0.01 -0.00 0.15 -0.04 2.12 2.22 2kyiA20 VAL 80 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 2kyiA20 VAL 80 HG23 0.00 0.00 -0.21 -0.04 0.95 0.70 2kyiA20 TYR 81 H 0.12 0.21 0.09 -0.55 8.29 8.17 2kyiA20 TYR 81 HA -0.01 0.30 1.09 -0.75 4.56 5.18 2kyiA20 TYR 81 HB2 -0.01 -0.04 -0.03 -0.04 3.06 2.94 2kyiA20 TYR 81 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.02 2kyiA20 TYR 81 HD2 -0.02 -0.10 -0.40 -0.04 7.15 6.59 2kyiA20 TYR 81 HE2 -0.01 0.00 -0.19 -0.04 6.85 6.62 2kyiA20 PRO 82 HA 0.01 -0.02 0.61 -0.51 4.44 4.52 2kyiA20 PRO 82 HB2 -0.07 0.05 0.17 -0.04 2.28 2.38 2kyiA20 PRO 82 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 2kyiA20 PRO 82 HG2 -0.12 0.03 0.10 -0.04 2.03 1.99 2kyiA20 PRO 82 HG3 -0.06 0.01 0.01 -0.04 2.03 1.95 2kyiA20 PRO 82 HD2 -0.41 0.32 0.34 -0.04 3.68 3.88 2kyiA20 PRO 82 HD3 -0.15 0.23 0.16 -0.04 3.65 3.85 2kyiA20 LEU 83 H 0.04 0.09 0.29 -0.55 8.37 8.25 2kyiA20 LEU 83 HA 0.03 0.26 0.86 -0.75 4.35 4.74 2kyiA20 LEU 83 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 2kyiA20 LEU 83 HB3 0.15 0.03 -0.12 -0.04 1.64 1.66 2kyiA20 LEU 83 HG -0.11 -0.03 -0.34 -0.04 1.64 1.12 2kyiA20 LEU 83 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2kyiA20 LEU 83 HD23 0.02 -0.02 0.09 -0.04 0.89 0.94 2kyiA20 GLU 84 H -0.06 -0.10 0.15 -0.55 8.60 8.04 2kyiA20 GLU 84 HA -0.17 -0.01 0.42 -0.75 4.29 3.78 2kyiA20 GLU 84 HB2 -0.06 -0.04 0.14 -0.04 2.09 2.09 2kyiA20 GLU 84 HB3 -0.08 0.10 0.01 -0.04 1.99 1.98 2kyiA20 GLU 84 HG2 -0.01 -0.07 0.13 -0.04 2.34 2.35 2kyiA20 GLU 84 HG3 0.02 0.04 0.08 -0.04 2.34 2.43 2kyiA20 HIS 85 H -0.15 0.06 0.24 -0.55 8.41 8.01 2kyiA20 HIS 85 HA -0.15 0.18 0.59 -0.75 4.63 4.50 2kyiA20 HIS 85 HB2 -0.26 -0.06 0.09 -0.04 3.26 3.00 2kyiA20 HIS 85 HB3 -0.44 -0.00 0.01 -0.04 3.20 2.73 2kyiA20 HIS 85 HD2 -0.11 -0.01 0.00 -0.04 6.97 6.81 2kyiA20 HIS 85 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 2kyiA20 HIS 86 H -0.51 0.18 0.08 -0.55 8.41 7.62 2kyiA20 HIS 86 HA -0.02 0.14 0.47 -0.75 4.63 4.46 2kyiA20 HIS 86 HB2 0.01 0.01 0.02 -0.04 3.26 3.26 2kyiA20 HIS 86 HB3 0.01 0.04 -0.01 -0.04 3.20 3.20 2kyiA20 HIS 86 HD2 0.01 0.07 0.05 -0.04 6.97 7.05 2kyiA20 HIS 86 HE1 0.02 0.00 0.04 -0.04 7.75 7.76 2kyiA20 HIS 87 H 0.01 0.33 0.14 -0.55 8.41 8.34 2kyiA20 HIS 87 HA -0.06 0.21 0.81 -0.75 4.63 4.83 2kyiA20 HIS 87 HB2 0.05 -0.01 0.09 -0.04 3.26 3.34 2kyiA20 HIS 87 HB3 -0.11 0.01 0.01 -0.04 3.20 3.06 2kyiA20 HIS 87 HD2 -0.06 0.12 0.01 -0.04 6.97 7.00 2kyiA20 HIS 87 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.61 2kyiA20 HIS 88 H 0.18 0.15 0.20 -0.55 8.41 8.39 2kyiA20 HIS 88 HA 0.11 0.16 0.61 -0.75 4.63 4.76 2kyiA20 HIS 88 HB2 0.21 -0.02 0.06 -0.04 3.26 3.47 2kyiA20 HIS 88 HB3 0.14 0.03 -0.07 -0.04 3.20 3.26 2kyiA20 HIS 88 HD2 0.12 -0.04 -0.12 -0.04 6.97 6.89 2kyiA20 HIS 88 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 2kyiA20 HIS 89 H 0.20 0.19 0.01 -0.55 8.41 8.27 2kyiA20 HIS 89 HA -0.14 0.15 0.79 -0.75 4.63 4.68 2kyiA20 HIS 89 HB2 -0.00 0.01 0.02 -0.04 3.26 3.25 2kyiA20 HIS 89 HB3 0.01 0.00 0.17 -0.04 3.20 3.34 2kyiA20 HIS 89 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.84 2kyiA20 HIS 89 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.63 2kyiA20 HIS 90 H -0.76 0.31 0.06 -0.55 8.41 7.47 2kyiA20 HIS 90 HA -0.01 0.25 0.70 -0.75 4.63 4.82 2kyiA20 HIS 90 HB2 -0.02 0.02 0.03 -0.04 3.26 3.25 2kyiA20 HIS 90 HB3 0.00 0.01 -0.14 -0.04 3.20 3.04 2kyiA20 HIS 90 HD2 0.07 -0.04 -0.05 -0.04 6.97 6.91 2kyiA20 HIS 90 HE1 -0.02 -0.03 0.05 -0.04 7.75 7.71