============================================================================= 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 -3.115 9.735 -9.213 -99.200 -91.000 PHE 18 1.000 -15.331 3.172 -1.561 -99.200 -91.000 HIS 43 0.900 -10.135 1.322 -13.966 -99.200 -91.000 TYR 62 0.840 -1.420 -7.602 5.043 -99.200 -91.000 HIS 66 0.900 -9.655 -11.842 9.041 -99.200 -91.000 HIS 67 0.900 -4.981 -12.106 18.083 -99.200 -91.000 HIS 68 0.900 -12.144 -16.421 14.409 -99.200 -91.000 HIS 69 0.900 -5.695 -18.310 20.260 -99.200 -91.000 HIS 70 0.900 -12.405 -15.087 24.068 -99.200 -91.000 HIS 71 0.900 -17.516 -16.836 18.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA11 MET 20 HA 0.04 -0.04 0.18 -0.75 4.52 3.95 2kyiA11 MET 20 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.08 2kyiA11 MET 20 HB3 0.03 0.01 0.07 -0.04 2.03 2.11 2kyiA11 MET 20 HG2 0.10 -0.00 0.05 -0.04 2.63 2.74 2kyiA11 MET 20 HG3 0.05 -0.02 0.04 -0.04 2.56 2.59 2kyiA11 MET 20 HE3 0.07 0.01 0.02 -0.04 2.10 2.16 2kyiA11 ASP 21 H -0.02 0.28 0.13 -0.55 8.40 8.25 2kyiA11 ASP 21 HA -0.01 0.15 0.65 -0.75 4.63 4.66 2kyiA11 ASP 21 HB2 -0.02 0.15 -0.22 -0.04 2.71 2.58 2kyiA11 ASP 21 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.63 2kyiA11 ASN 22 H -0.03 0.15 0.13 -0.55 8.53 8.23 2kyiA11 ASN 22 HA -0.03 0.12 0.48 -0.75 4.76 4.58 2kyiA11 ASN 22 HB2 -0.02 0.00 0.13 -0.04 2.88 2.95 2kyiA11 ASN 22 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.69 2kyiA11 ASN 22 HD21 -0.03 -0.03 0.26 -0.04 7.03 7.18 2kyiA11 ASN 22 HD22 -0.02 0.17 0.08 -0.04 7.74 7.92 2kyiA11 ARG 23 H -0.07 -0.04 -0.32 -0.55 8.46 7.49 2kyiA11 ARG 23 HA -0.10 0.24 0.15 -0.75 4.34 3.87 2kyiA11 ARG 23 HB2 -0.14 0.00 -0.05 -0.04 1.90 1.67 2kyiA11 ARG 23 HB3 -0.08 -0.04 -0.06 -0.04 1.80 1.58 2kyiA11 ARG 23 HG2 -0.09 -0.12 0.01 -0.04 1.67 1.43 2kyiA11 ARG 23 HG3 -0.16 0.05 0.00 -0.04 1.67 1.52 2kyiA11 ARG 23 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 2kyiA11 ARG 23 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.12 2kyiA11 GLN 24 H -0.14 0.48 0.39 -0.55 8.47 8.66 2kyiA11 GLN 24 HA -0.30 0.18 0.78 -0.75 4.36 4.27 2kyiA11 GLN 24 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 2kyiA11 GLN 24 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.99 2kyiA11 GLN 24 HG2 -0.03 0.01 -0.07 -0.04 2.40 2.27 2kyiA11 GLN 24 HG3 -0.06 0.29 -0.11 -0.04 2.39 2.48 2kyiA11 GLN 24 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 2kyiA11 GLN 24 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 2kyiA11 PHE 25 H 0.05 0.18 0.15 -0.55 8.34 8.17 2kyiA11 PHE 25 HA 0.01 0.28 1.00 -0.75 4.62 5.16 2kyiA11 PHE 25 HB2 0.01 -0.01 0.18 -0.04 3.15 3.28 2kyiA11 PHE 25 HB3 0.01 -0.00 -0.01 -0.04 3.06 3.02 2kyiA11 PHE 25 HD2 0.00 -0.00 -0.00 -0.04 7.28 7.24 2kyiA11 PHE 25 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 2kyiA11 PHE 25 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 2kyiA11 LEU 26 H 0.09 0.78 0.25 -0.55 8.37 8.95 2kyiA11 LEU 26 HA 0.08 0.16 0.97 -0.75 4.35 4.80 2kyiA11 LEU 26 HB2 0.04 0.01 -0.11 -0.04 1.64 1.54 2kyiA11 LEU 26 HB3 0.05 -0.02 0.07 -0.04 1.64 1.70 2kyiA11 LEU 26 HG 0.05 -0.02 -0.30 -0.04 1.64 1.33 2kyiA11 LEU 26 HD13 0.04 0.00 -0.04 -0.04 0.93 0.90 2kyiA11 LEU 26 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 2kyiA11 SER 27 H 0.07 0.24 0.14 -0.55 8.46 8.36 2kyiA11 SER 27 HA 0.06 0.51 1.18 -0.75 4.49 5.49 2kyiA11 SER 27 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 2kyiA11 SER 27 HB3 0.05 0.01 -0.00 -0.04 3.93 3.95 2kyiA11 LEU 28 H 0.05 0.55 0.29 -0.55 8.37 8.71 2kyiA11 LEU 28 HA 0.04 0.15 0.96 -0.75 4.35 4.74 2kyiA11 LEU 28 HB2 0.05 0.01 -0.16 -0.04 1.64 1.50 2kyiA11 LEU 28 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 2kyiA11 LEU 28 HG 0.05 0.17 -0.22 -0.04 1.64 1.59 2kyiA11 LEU 28 HD13 0.04 -0.02 0.07 -0.04 0.93 0.97 2kyiA11 LEU 28 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 2kyiA11 THR 29 H 0.03 0.16 0.20 -0.55 8.28 8.12 2kyiA11 THR 29 HA 0.02 0.34 1.15 -0.75 4.39 5.15 2kyiA11 THR 29 HB 0.01 0.03 0.06 -0.04 4.32 4.38 2kyiA11 THR 29 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 2kyiA11 GLY 30 H 0.02 0.38 0.25 -0.55 8.43 8.54 2kyiA11 GLY 30 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2kyiA11 GLY 30 HA3 0.03 0.10 0.76 -0.51 4.01 4.40 2kyiA11 VAL 31 H 0.03 0.48 0.06 -0.55 8.24 8.25 2kyiA11 VAL 31 HA 0.03 0.05 0.45 -0.75 4.13 3.91 2kyiA11 VAL 31 HB 0.02 -0.08 -0.07 -0.04 2.12 1.95 2kyiA11 VAL 31 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.60 2kyiA11 VAL 31 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 2kyiA11 SER 32 H 0.03 0.68 0.51 -0.55 8.46 9.14 2kyiA11 SER 32 HA 0.01 0.11 0.60 -0.75 4.49 4.46 2kyiA11 SER 32 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.87 2kyiA11 SER 32 HB3 0.02 0.08 0.04 -0.04 3.93 4.04 2kyiA11 LYS 33 H 0.02 0.41 0.19 -0.55 8.42 8.48 2kyiA11 LYS 33 HA 0.01 0.08 0.49 -0.75 4.32 4.14 2kyiA11 LYS 33 HB2 0.01 0.15 -0.24 -0.04 1.87 1.75 2kyiA11 LYS 33 HB3 0.01 -0.07 -0.10 -0.04 1.79 1.60 2kyiA11 LYS 33 HG2 0.01 0.09 -0.23 -0.04 1.46 1.30 2kyiA11 LYS 33 HG3 0.00 -0.00 0.09 -0.04 1.46 1.51 2kyiA11 LYS 33 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2kyiA11 LYS 33 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.49 2kyiA11 LYS 33 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2kyiA11 LYS 33 HE3 0.01 0.09 -0.01 -0.04 2.99 3.03 2kyiA11 VAL 34 H 0.01 0.21 0.10 -0.55 8.24 8.00 2kyiA11 VAL 34 HA 0.03 0.11 1.08 -0.75 4.13 4.60 2kyiA11 VAL 34 HB 0.02 0.00 -0.02 -0.04 2.12 2.08 2kyiA11 VAL 34 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2kyiA11 VAL 34 HG23 0.08 0.01 -0.26 -0.04 0.95 0.73 2kyiA11 GLN 35 H 0.03 0.69 0.32 -0.55 8.47 8.97 2kyiA11 GLN 35 HA 0.02 0.11 0.54 -0.75 4.36 4.27 2kyiA11 GLN 35 HB2 0.02 -0.05 0.18 -0.04 2.15 2.26 2kyiA11 GLN 35 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 2kyiA11 GLN 35 HG2 0.02 0.03 -0.09 -0.04 2.40 2.32 2kyiA11 GLN 35 HG3 0.02 -0.03 -0.11 -0.04 2.39 2.24 2kyiA11 GLN 35 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.93 2kyiA11 GLN 35 HE22 0.04 0.02 -0.08 -0.04 7.69 7.62 2kyiA11 SER 36 H 0.05 0.25 0.22 -0.55 8.46 8.43 2kyiA11 SER 36 HA 0.06 0.16 0.73 -0.75 4.49 4.70 2kyiA11 SER 36 HB2 0.02 0.06 -0.19 -0.04 3.95 3.80 2kyiA11 SER 36 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 2kyiA11 PHE 37 H 0.16 0.23 0.07 -0.55 8.34 8.25 2kyiA11 PHE 37 HA 0.00 0.12 0.98 -0.75 4.62 4.97 2kyiA11 PHE 37 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 2kyiA11 PHE 37 HB3 0.00 0.01 0.17 -0.04 3.06 3.21 2kyiA11 PHE 37 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 2kyiA11 PHE 37 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 2kyiA11 PHE 37 HZ 0.00 -0.17 0.07 -0.04 7.32 7.19 2kyiA11 ASP 38 H -0.21 0.38 0.15 -0.55 8.40 8.17 2kyiA11 ASP 38 HA -0.37 0.24 0.80 -0.75 4.63 4.54 2kyiA11 ASP 38 HB2 -0.11 0.28 0.16 -0.04 2.71 3.00 2kyiA11 ASP 38 HB3 -0.13 -0.10 0.07 -0.04 2.70 2.49 2kyiA11 PRO 39 HA -0.21 0.29 0.35 -0.51 4.44 4.35 2kyiA11 PRO 39 HB2 -0.10 -0.02 0.02 -0.04 2.28 2.14 2kyiA11 PRO 39 HB3 -0.11 -0.01 -0.08 -0.04 2.02 1.78 2kyiA11 PRO 39 HG2 -0.11 0.05 0.02 -0.04 2.03 1.95 2kyiA11 PRO 39 HG3 -0.23 0.10 -0.04 -0.04 2.03 1.82 2kyiA11 PRO 39 HD2 -0.17 0.11 0.14 -0.04 3.68 3.73 2kyiA11 PRO 39 HD3 -0.35 0.22 0.17 -0.04 3.65 3.65 2kyiA11 LYS 40 H -0.14 -0.05 -0.99 -0.55 8.42 6.70 2kyiA11 LYS 40 HA -0.06 0.54 0.97 -0.75 4.32 5.02 2kyiA11 LYS 40 HB2 -0.06 -0.01 0.00 -0.04 1.87 1.75 2kyiA11 LYS 40 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 2kyiA11 LYS 40 HG2 -0.07 -0.15 -0.29 -0.04 1.46 0.91 2kyiA11 LYS 40 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.36 2kyiA11 LYS 40 HD2 -0.04 0.01 0.07 -0.04 1.69 1.69 2kyiA11 LYS 40 HD3 -0.04 0.15 0.20 -0.04 1.68 1.94 2kyiA11 LYS 40 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.84 2kyiA11 LYS 40 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.92 2kyiA11 GLU 41 H -0.11 0.26 -0.12 -0.55 8.60 8.09 2kyiA11 GLU 41 HA -0.04 0.31 0.73 -0.75 4.29 4.54 2kyiA11 GLU 41 HB2 -0.03 0.16 -0.16 -0.04 2.09 2.02 2kyiA11 GLU 41 HB3 -0.04 -0.09 -0.06 -0.04 1.99 1.76 2kyiA11 GLU 41 HG2 -0.02 -0.03 -0.12 -0.04 2.34 2.13 2kyiA11 GLU 41 HG3 -0.02 -0.02 -0.37 -0.04 2.34 1.88 2kyiA11 ILE 42 H -0.02 0.75 0.34 -0.55 8.25 8.77 2kyiA11 ILE 42 HA 0.01 0.24 1.21 -0.75 4.18 4.89 2kyiA11 ILE 42 HB 0.04 -0.02 0.16 -0.04 1.89 2.04 2kyiA11 ILE 42 HG12 -0.06 -0.15 0.02 -0.04 1.49 1.25 2kyiA11 ILE 42 HG13 -0.06 0.06 -0.11 -0.04 1.21 1.06 2kyiA11 ILE 42 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 2kyiA11 ILE 42 HD13 0.17 0.03 -0.13 -0.04 0.88 0.92 2kyiA11 LEU 43 H 0.03 0.59 0.32 -0.55 8.37 8.77 2kyiA11 LEU 43 HA -0.01 0.36 1.05 -0.75 4.35 5.01 2kyiA11 LEU 43 HB2 0.01 -0.17 0.28 -0.04 1.64 1.73 2kyiA11 LEU 43 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 2kyiA11 LEU 43 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 2kyiA11 LEU 43 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.83 2kyiA11 LEU 43 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.74 2kyiA11 LEU 44 H 0.00 0.77 0.28 -0.55 8.37 8.88 2kyiA11 LEU 44 HA 0.03 0.11 1.08 -0.75 4.35 4.81 2kyiA11 LEU 44 HB2 0.03 0.03 0.14 -0.04 1.64 1.80 2kyiA11 LEU 44 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 2kyiA11 LEU 44 HG 0.06 -0.04 -0.30 -0.04 1.64 1.32 2kyiA11 LEU 44 HD13 0.06 0.01 -0.12 -0.04 0.93 0.83 2kyiA11 LEU 44 HD23 0.05 0.00 -0.11 -0.04 0.89 0.80 2kyiA11 GLU 45 H 0.02 0.67 0.32 -0.55 8.60 9.06 2kyiA11 GLU 45 HA -0.03 0.09 0.88 -0.75 4.29 4.48 2kyiA11 GLU 45 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.02 2kyiA11 GLU 45 HB3 0.03 -0.03 0.17 -0.04 1.99 2.12 2kyiA11 GLU 45 HG2 0.05 0.18 -0.15 -0.04 2.34 2.38 2kyiA11 GLU 45 HG3 0.04 -0.06 -0.33 -0.04 2.34 1.95 2kyiA11 THR 46 H 0.00 0.57 0.39 -0.55 8.28 8.69 2kyiA11 THR 46 HA 0.05 0.13 0.96 -0.75 4.39 4.78 2kyiA11 THR 46 HB 0.09 -0.04 -0.05 -0.04 4.32 4.28 2kyiA11 THR 46 HG23 0.22 0.06 -0.06 -0.04 1.22 1.40 2kyiA11 ILE 47 H 0.08 0.20 0.16 -0.55 8.25 8.14 2kyiA11 ILE 47 HA 0.05 0.03 0.36 -0.75 4.18 3.86 2kyiA11 ILE 47 HB 0.07 -0.00 0.21 -0.04 1.89 2.13 2kyiA11 ILE 47 HG12 0.05 0.01 0.22 -0.04 1.49 1.73 2kyiA11 ILE 47 HG13 0.03 0.00 0.10 -0.04 1.21 1.31 2kyiA11 ILE 47 HG23 0.04 0.01 -0.02 -0.04 0.93 0.91 2kyiA11 ILE 47 HD13 0.03 0.00 0.07 -0.04 0.88 0.94 2kyiA11 GLN 48 H 0.05 0.23 0.35 -0.55 8.47 8.56 2kyiA11 GLN 48 HA 0.07 -0.01 0.33 -0.75 4.36 4.00 2kyiA11 GLN 48 HB2 0.05 -0.04 -0.07 -0.04 2.15 2.05 2kyiA11 GLN 48 HB3 0.07 0.16 -0.02 -0.04 2.02 2.18 2kyiA11 GLN 48 HG2 0.09 -0.05 0.22 -0.04 2.40 2.62 2kyiA11 GLN 48 HG3 0.07 -0.01 0.11 -0.04 2.39 2.51 2kyiA11 GLN 48 HE21 0.06 -0.03 0.06 -0.04 6.97 7.02 2kyiA11 GLN 48 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 2kyiA11 GLY 49 H 0.05 0.43 -0.57 -0.55 8.43 7.79 2kyiA11 GLY 49 HA2 -0.12 0.07 0.67 -0.51 4.01 4.12 2kyiA11 GLY 49 HA3 0.00 0.07 0.11 -0.51 4.01 3.68 2kyiA11 VAL 50 H -0.41 0.25 0.08 -0.55 8.24 7.61 2kyiA11 VAL 50 HA -0.16 0.08 0.77 -0.75 4.13 4.06 2kyiA11 VAL 50 HB -0.27 0.03 0.05 -0.04 2.12 1.89 2kyiA11 VAL 50 HG13 -0.08 -0.00 -0.31 -0.04 0.97 0.54 2kyiA11 VAL 50 HG23 -0.19 -0.01 -0.11 -0.04 0.95 0.61 2kyiA11 LEU 51 H -0.11 0.81 0.37 -0.55 8.37 8.89 2kyiA11 LEU 51 HA -0.13 0.22 0.98 -0.75 4.35 4.66 2kyiA11 LEU 51 HB2 0.09 -0.01 0.05 -0.04 1.64 1.73 2kyiA11 LEU 51 HB3 0.02 -0.01 0.22 -0.04 1.64 1.84 2kyiA11 LEU 51 HG 0.05 -0.00 -0.32 -0.04 1.64 1.33 2kyiA11 LEU 51 HD13 0.19 0.03 -0.13 -0.04 0.93 0.98 2kyiA11 LEU 51 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 2kyiA11 SER 52 H -0.03 0.89 0.39 -0.55 8.46 9.16 2kyiA11 SER 52 HA -0.02 0.16 0.93 -0.75 4.49 4.81 2kyiA11 SER 52 HB2 -0.05 -0.01 0.00 -0.04 3.95 3.86 2kyiA11 SER 52 HB3 -0.02 -0.02 0.24 -0.04 3.93 4.10 2kyiA11 ILE 53 H 0.00 0.69 0.31 -0.55 8.25 8.70 2kyiA11 ILE 53 HA 0.01 0.27 1.10 -0.75 4.18 4.81 2kyiA11 ILE 53 HB 0.02 -0.09 0.20 -0.04 1.89 1.98 2kyiA11 ILE 53 HG12 0.03 0.01 -0.17 -0.04 1.49 1.32 2kyiA11 ILE 53 HG13 0.03 0.09 -0.17 -0.04 1.21 1.12 2kyiA11 ILE 53 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 2kyiA11 ILE 53 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 2kyiA11 LYS 54 H -0.00 0.84 0.36 -0.55 8.42 9.06 2kyiA11 LYS 54 HA -0.02 0.22 0.94 -0.75 4.32 4.71 2kyiA11 LYS 54 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.78 2kyiA11 LYS 54 HB3 -0.01 -0.09 0.16 -0.04 1.79 1.80 2kyiA11 LYS 54 HG2 -0.02 0.31 0.26 -0.04 1.46 1.96 2kyiA11 LYS 54 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.40 2kyiA11 LYS 54 HD2 -0.02 -0.08 -0.24 -0.04 1.69 1.31 2kyiA11 LYS 54 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.64 2kyiA11 LYS 54 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2kyiA11 LYS 54 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2kyiA11 GLY 55 H -0.03 0.61 0.15 -0.55 8.43 8.61 2kyiA11 GLY 55 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.88 2kyiA11 GLY 55 HA3 -0.03 0.19 0.60 -0.51 4.01 4.26 2kyiA11 GLU 56 H -0.03 0.60 0.29 -0.55 8.60 8.91 2kyiA11 GLU 56 HA -0.05 0.35 1.02 -0.75 4.29 4.86 2kyiA11 GLU 56 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.06 2kyiA11 GLU 56 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.99 2kyiA11 GLU 56 HG2 -0.03 0.11 0.07 -0.04 2.34 2.44 2kyiA11 GLU 56 HG3 -0.03 -0.05 -0.32 -0.04 2.34 1.91 2kyiA11 LYS 57 H -0.05 0.23 0.22 -0.55 8.42 8.27 2kyiA11 LYS 57 HA -0.03 0.04 0.34 -0.75 4.32 3.91 2kyiA11 LYS 57 HB2 -0.04 0.06 0.03 -0.04 1.87 1.89 2kyiA11 LYS 57 HB3 -0.03 0.02 0.22 -0.04 1.79 1.96 2kyiA11 LYS 57 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 2kyiA11 LYS 57 HG3 -0.03 -0.07 -0.12 -0.04 1.46 1.20 2kyiA11 LYS 57 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.54 2kyiA11 LYS 57 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2kyiA11 LYS 57 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2kyiA11 LYS 57 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2kyiA11 LEU 58 H -0.06 0.26 -0.25 -0.55 8.37 7.77 2kyiA11 LEU 58 HA -0.02 0.33 0.44 -0.75 4.35 4.36 2kyiA11 LEU 58 HB2 -0.05 0.03 -0.33 -0.04 1.64 1.24 2kyiA11 LEU 58 HB3 -0.09 -0.09 0.03 -0.04 1.64 1.44 2kyiA11 LEU 58 HG 0.03 -0.03 -0.24 -0.04 1.64 1.36 2kyiA11 LEU 58 HD13 -0.01 0.06 -0.47 -0.04 0.93 0.47 2kyiA11 LEU 58 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.52 2kyiA11 GLY 59 H 0.02 0.61 0.30 -0.55 8.43 8.81 2kyiA11 GLY 59 HA2 0.20 0.03 0.72 -0.51 4.01 4.45 2kyiA11 GLY 59 HA3 0.08 0.02 0.27 -0.51 4.01 3.87 2kyiA11 ILE 60 H 0.38 0.11 0.13 -0.55 8.25 8.32 2kyiA11 ILE 60 HA 0.09 0.04 0.63 -0.75 4.18 4.19 2kyiA11 ILE 60 HB 0.10 -0.01 -0.01 -0.04 1.89 1.93 2kyiA11 ILE 60 HG12 -0.02 -0.05 -0.46 -0.04 1.49 0.92 2kyiA11 ILE 60 HG13 0.03 0.05 -0.13 -0.04 1.21 1.12 2kyiA11 ILE 60 HG23 -0.27 0.00 -0.10 -0.04 0.93 0.51 2kyiA11 ILE 60 HD13 -0.10 0.02 -0.11 -0.04 0.88 0.65 2kyiA11 LYS 61 H 0.03 0.73 0.34 -0.55 8.42 8.97 2kyiA11 LYS 61 HA -0.03 0.19 0.90 -0.75 4.32 4.62 2kyiA11 LYS 61 HB2 -0.11 -0.12 0.18 -0.04 1.87 1.77 2kyiA11 LYS 61 HB3 -0.15 -0.01 0.03 -0.04 1.79 1.62 2kyiA11 LYS 61 HG2 0.02 0.05 -0.14 -0.04 1.46 1.35 2kyiA11 LYS 61 HG3 0.04 0.02 -0.10 -0.04 1.46 1.38 2kyiA11 LYS 61 HD2 0.15 0.01 -0.12 -0.04 1.69 1.70 2kyiA11 LYS 61 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2kyiA11 LYS 61 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 2kyiA11 LYS 61 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 2kyiA11 HIS 62 H -0.01 0.19 0.21 -0.55 8.41 8.25 2kyiA11 HIS 62 HA -0.01 0.10 0.85 -0.75 4.63 4.82 2kyiA11 HIS 62 HB2 0.00 -0.02 0.25 -0.04 3.26 3.45 2kyiA11 HIS 62 HB3 -0.01 0.07 0.12 -0.04 3.20 3.34 2kyiA11 HIS 62 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 2kyiA11 HIS 62 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.70 2kyiA11 LEU 63 H 0.05 0.28 0.12 -0.55 8.37 8.28 2kyiA11 LEU 63 HA -0.05 0.16 0.59 -0.75 4.35 4.30 2kyiA11 LEU 63 HB2 -0.11 -0.02 0.09 -0.04 1.64 1.57 2kyiA11 LEU 63 HB3 -0.15 0.02 -0.08 -0.04 1.64 1.39 2kyiA11 LEU 63 HG -0.01 0.11 0.06 -0.04 1.64 1.76 2kyiA11 LEU 63 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2kyiA11 LEU 63 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 2kyiA11 ASP 64 H 0.03 0.01 -0.28 -0.55 8.40 7.61 2kyiA11 ASP 64 HA -0.02 0.06 0.64 -0.75 4.63 4.56 2kyiA11 ASP 64 HB2 -0.05 0.02 0.06 -0.04 2.71 2.70 2kyiA11 ASP 64 HB3 -0.04 -0.02 -0.08 -0.04 2.70 2.52 2kyiA11 LEU 65 H -0.02 0.17 0.14 -0.55 8.37 8.11 2kyiA11 LEU 65 HA -0.01 0.12 0.41 -0.75 4.35 4.12 2kyiA11 LEU 65 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 2kyiA11 LEU 65 HB3 -0.01 -0.10 0.14 -0.04 1.64 1.63 2kyiA11 LEU 65 HG -0.01 -0.06 -0.33 -0.04 1.64 1.21 2kyiA11 LEU 65 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.77 2kyiA11 LEU 65 HD23 -0.00 0.04 -0.06 -0.04 0.89 0.82 2kyiA11 LYS 66 H -0.02 0.12 -0.01 -0.55 8.42 7.96 2kyiA11 LYS 66 HA -0.02 0.05 0.35 -0.75 4.32 3.95 2kyiA11 LYS 66 HB2 -0.04 -0.03 -0.24 -0.04 1.87 1.52 2kyiA11 LYS 66 HB3 -0.03 0.06 0.02 -0.04 1.79 1.80 2kyiA11 LYS 66 HG2 -0.03 0.04 -0.16 -0.04 1.46 1.27 2kyiA11 LYS 66 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2kyiA11 LYS 66 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.52 2kyiA11 LYS 66 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2kyiA11 LYS 66 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2kyiA11 LYS 66 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2kyiA11 ALA 67 H -0.02 0.40 0.53 -0.55 8.40 8.77 2kyiA11 ALA 67 HA -0.01 0.22 0.84 -0.75 4.34 4.63 2kyiA11 ALA 67 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 2kyiA11 GLY 68 H -0.01 0.56 0.09 -0.55 8.43 8.53 2kyiA11 GLY 68 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 2kyiA11 GLY 68 HA3 0.01 0.18 0.79 -0.51 4.01 4.48 2kyiA11 GLN 69 H 0.00 0.32 0.24 -0.55 8.47 8.48 2kyiA11 GLN 69 HA 0.02 0.30 1.14 -0.75 4.36 5.07 2kyiA11 GLN 69 HB2 0.01 -0.03 -0.06 -0.04 2.15 2.01 2kyiA11 GLN 69 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.11 2kyiA11 GLN 69 HG2 0.03 0.00 -0.35 -0.04 2.40 2.05 2kyiA11 GLN 69 HG3 0.03 0.02 -0.18 -0.04 2.39 2.21 2kyiA11 GLN 69 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.83 2kyiA11 GLN 69 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 2kyiA11 VAL 70 H 0.04 0.70 0.32 -0.55 8.24 8.75 2kyiA11 VAL 70 HA 0.04 0.27 0.91 -0.75 4.13 4.59 2kyiA11 VAL 70 HB 0.03 -0.02 -0.10 -0.04 2.12 1.99 2kyiA11 VAL 70 HG13 0.05 0.04 0.02 -0.04 0.97 1.04 2kyiA11 VAL 70 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 2kyiA11 GLU 71 H 0.07 0.33 0.22 -0.55 8.60 8.68 2kyiA11 GLU 71 HA 0.08 0.37 1.01 -0.75 4.29 4.99 2kyiA11 GLU 71 HB2 0.10 -0.21 0.26 -0.04 2.09 2.20 2kyiA11 GLU 71 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 2kyiA11 GLU 71 HG2 0.09 0.06 -0.05 -0.04 2.34 2.39 2kyiA11 GLU 71 HG3 0.12 0.01 -0.32 -0.04 2.34 2.10 2kyiA11 VAL 72 H 0.08 0.72 0.25 -0.55 8.24 8.75 2kyiA11 VAL 72 HA 0.08 0.07 1.02 -0.75 4.13 4.55 2kyiA11 VAL 72 HB 0.10 -0.07 -0.25 -0.04 2.12 1.86 2kyiA11 VAL 72 HG13 0.06 0.03 -0.13 -0.04 0.97 0.89 2kyiA11 VAL 72 HG23 0.11 0.04 -0.49 -0.04 0.95 0.57 2kyiA11 GLU 73 H 0.05 0.69 0.24 -0.55 8.60 9.04 2kyiA11 GLU 73 HA -0.09 0.42 1.06 -0.75 4.29 4.93 2kyiA11 GLU 73 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 2kyiA11 GLU 73 HB3 -0.15 -0.01 0.04 -0.04 1.99 1.82 2kyiA11 GLU 73 HG2 0.19 0.01 -0.10 -0.04 2.34 2.40 2kyiA11 GLU 73 HG3 0.11 -0.09 -0.16 -0.04 2.34 2.17 2kyiA11 GLY 74 H -0.16 0.40 0.20 -0.55 8.43 8.32 2kyiA11 GLY 74 HA2 -0.07 0.03 0.24 -0.51 4.01 3.70 2kyiA11 GLY 74 HA3 -0.04 0.20 0.68 -0.51 4.01 4.33 2kyiA11 LEU 75 H -0.05 0.63 0.16 -0.55 8.37 8.57 2kyiA11 LEU 75 HA -0.05 0.15 0.36 -0.75 4.35 4.05 2kyiA11 LEU 75 HB2 -0.03 -0.07 0.29 -0.04 1.64 1.79 2kyiA11 LEU 75 HB3 -0.03 0.04 0.02 -0.04 1.64 1.62 2kyiA11 LEU 75 HG -0.04 0.01 0.03 -0.04 1.64 1.59 2kyiA11 LEU 75 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2kyiA11 LEU 75 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.68 2kyiA11 ILE 76 H -0.04 0.39 0.24 -0.55 8.25 8.28 2kyiA11 ILE 76 HA -0.02 0.05 0.61 -0.75 4.18 4.07 2kyiA11 ILE 76 HB -0.00 0.00 -0.14 -0.04 1.89 1.71 2kyiA11 ILE 76 HG12 -0.03 0.08 0.20 -0.04 1.49 1.69 2kyiA11 ILE 76 HG13 -0.02 0.02 0.13 -0.04 1.21 1.30 2kyiA11 ILE 76 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.67 2kyiA11 ILE 76 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.75 2kyiA11 ASP 77 H -0.01 0.62 0.50 -0.55 8.40 8.96 2kyiA11 ASP 77 HA -0.01 0.16 0.84 -0.75 4.63 4.87 2kyiA11 ASP 77 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.61 2kyiA11 ASP 77 HB3 -0.01 0.03 0.02 -0.04 2.70 2.69 2kyiA11 ALA 78 H -0.01 0.57 0.32 -0.55 8.40 8.73 2kyiA11 ALA 78 HA 0.00 0.19 0.97 -0.75 4.34 4.75 2kyiA11 ALA 78 HB3 -0.00 -0.00 -0.04 -0.04 1.41 1.33 2kyiA11 LEU 79 H 0.01 0.23 0.14 -0.55 8.37 8.21 2kyiA11 LEU 79 HA 0.02 0.27 1.05 -0.75 4.35 4.94 2kyiA11 LEU 79 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 2kyiA11 LEU 79 HB3 0.04 0.01 -0.03 -0.04 1.64 1.61 2kyiA11 LEU 79 HG 0.03 0.00 -0.07 -0.04 1.64 1.56 2kyiA11 LEU 79 HD13 0.03 0.01 -0.03 -0.04 0.93 0.91 2kyiA11 LEU 79 HD23 0.01 0.01 -0.39 -0.04 0.89 0.48 2kyiA11 VAL 80 H 0.03 0.80 0.31 -0.55 8.24 8.83 2kyiA11 VAL 80 HA 0.05 0.16 0.99 -0.75 4.13 4.56 2kyiA11 VAL 80 HB -0.00 -0.03 0.13 -0.04 2.12 2.18 2kyiA11 VAL 80 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2kyiA11 VAL 80 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.70 2kyiA11 TYR 81 H 0.13 0.21 0.06 -0.55 8.29 8.14 2kyiA11 TYR 81 HA -0.02 0.35 1.00 -0.75 4.56 5.14 2kyiA11 TYR 81 HB2 -0.00 -0.04 -0.10 -0.04 3.06 2.88 2kyiA11 TYR 81 HB3 -0.00 -0.03 0.13 -0.04 2.98 3.04 2kyiA11 TYR 81 HD2 -0.00 -0.06 -0.38 -0.04 7.15 6.66 2kyiA11 TYR 81 HE2 0.00 -0.04 -0.16 -0.04 6.85 6.61 2kyiA11 PRO 82 HA 0.06 0.05 0.69 -0.51 4.44 4.72 2kyiA11 PRO 82 HB2 -0.04 0.14 -0.04 -0.04 2.28 2.29 2kyiA11 PRO 82 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.00 2kyiA11 PRO 82 HG2 -0.21 -0.03 0.10 -0.04 2.03 1.85 2kyiA11 PRO 82 HG3 -0.11 -0.01 0.03 -0.04 2.03 1.90 2kyiA11 PRO 82 HD2 -0.33 0.52 0.32 -0.04 3.68 4.15 2kyiA11 PRO 82 HD3 -0.09 0.07 -0.11 -0.04 3.65 3.48 2kyiA11 LEU 83 H 0.10 0.11 0.16 -0.55 8.37 8.20 2kyiA11 LEU 83 HA 0.20 0.01 0.49 -0.75 4.35 4.30 2kyiA11 LEU 83 HB2 0.07 -0.02 0.20 -0.04 1.64 1.85 2kyiA11 LEU 83 HB3 0.08 0.02 0.03 -0.04 1.64 1.72 2kyiA11 LEU 83 HG 0.09 0.02 0.10 -0.04 1.64 1.81 2kyiA11 LEU 83 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 2kyiA11 LEU 83 HD23 0.10 0.00 -0.04 -0.04 0.89 0.91 2kyiA11 GLU 84 H 0.08 0.13 0.22 -0.55 8.60 8.48 2kyiA11 GLU 84 HA 0.07 0.07 0.43 -0.75 4.29 4.10 2kyiA11 GLU 84 HB2 0.05 0.18 -0.26 -0.04 2.09 2.03 2kyiA11 GLU 84 HB3 0.07 0.12 -0.11 -0.04 1.99 2.02 2kyiA11 GLU 84 HG2 0.06 -0.06 -0.06 -0.04 2.34 2.25 2kyiA11 GLU 84 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.27 2kyiA11 HIS 85 H 0.18 0.14 0.08 -0.55 8.41 8.27 2kyiA11 HIS 85 HA 0.04 0.03 0.70 -0.75 4.63 4.65 2kyiA11 HIS 85 HB2 -0.00 0.03 0.12 -0.04 3.26 3.37 2kyiA11 HIS 85 HB3 0.01 -0.01 -0.06 -0.04 3.20 3.09 2kyiA11 HIS 85 HD2 -0.02 0.05 -0.05 -0.04 6.97 6.90 2kyiA11 HIS 85 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.60 2kyiA11 HIS 86 H 0.19 0.14 0.09 -0.55 8.41 8.28 2kyiA11 HIS 86 HA 0.09 0.13 0.27 -0.75 4.63 4.37 2kyiA11 HIS 86 HB2 0.05 0.10 0.15 -0.04 3.26 3.52 2kyiA11 HIS 86 HB3 0.09 -0.22 0.19 -0.04 3.20 3.21 2kyiA11 HIS 86 HD2 0.12 -0.23 -0.06 -0.04 6.97 6.75 2kyiA11 HIS 86 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2kyiA11 HIS 87 H 0.34 0.07 0.01 -0.55 8.41 8.29 2kyiA11 HIS 87 HA 0.11 0.05 0.24 -0.75 4.63 4.27 2kyiA11 HIS 87 HB2 0.10 -0.11 -0.26 -0.04 3.26 2.96 2kyiA11 HIS 87 HB3 0.08 0.27 -0.40 -0.04 3.20 3.09 2kyiA11 HIS 87 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2kyiA11 HIS 87 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2kyiA11 HIS 88 H 0.31 -0.06 -0.37 -0.55 8.41 7.74 2kyiA11 HIS 88 HA -0.05 0.19 0.52 -0.75 4.63 4.53 2kyiA11 HIS 88 HB2 -0.20 0.09 0.00 -0.04 3.26 3.11 2kyiA11 HIS 88 HB3 0.09 -0.08 -0.01 -0.04 3.20 3.16 2kyiA11 HIS 88 HD2 0.06 -0.04 -0.10 -0.04 6.97 6.85 2kyiA11 HIS 88 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2kyiA11 HIS 89 H 0.21 -0.01 -0.07 -0.55 8.41 7.99 2kyiA11 HIS 89 HA -0.06 0.22 0.88 -0.75 4.63 4.92 2kyiA11 HIS 89 HB2 0.08 0.04 -0.04 -0.04 3.26 3.29 2kyiA11 HIS 89 HB3 0.07 -0.05 0.04 -0.04 3.20 3.22 2kyiA11 HIS 89 HD2 0.03 -0.06 -0.21 -0.04 6.97 6.68 2kyiA11 HIS 89 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2kyiA11 HIS 90 H -0.43 0.20 -0.02 -0.55 8.41 7.63 2kyiA11 HIS 90 HA -0.12 0.20 0.48 -0.75 4.63 4.44 2kyiA11 HIS 90 HB2 -0.22 0.06 -0.02 -0.04 3.26 3.05 2kyiA11 HIS 90 HB3 -0.23 0.00 0.06 -0.04 3.20 2.99 2kyiA11 HIS 90 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 2kyiA11 HIS 90 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70