============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 8 0.840 0.340 3.500 -3.019 -99.200 -91.000 TYR 11 0.840 5.769 6.410 -3.715 -99.200 -91.000 TRP 15 1.040 8.595 2.307 -0.636 -99.200 -91.000 TRP6 15 1.020 7.627 0.270 0.061 -99.200 -91.000 PHE 16 1.000 10.063 -5.360 -4.578 -99.200 -91.000 HIS 21 0.900 19.134 -1.493 -2.996 -99.200 -91.000 TYR 34 0.840 1.232 -10.470 1.178 -99.200 -91.000 HIS 55 0.900 -9.407 6.733 -3.450 -99.200 -91.000 TYR 59 0.840 -6.084 -2.528 -0.099 -99.200 -91.000 HIS 86 0.900 10.863 7.915 0.164 -99.200 -91.000 HIS 113 0.900 -24.498 -10.079 28.460 -99.200 -91.000 HIS 114 0.900 -19.879 -5.728 28.842 -99.200 -91.000 HIS 115 0.900 -22.849 -8.210 18.883 -99.200 -91.000 HIS 116 0.900 -20.064 -0.217 20.173 -99.200 -91.000 HIS 117 0.900 -26.645 -3.208 19.170 -99.200 -91.000 HIS 118 0.900 -25.815 0.256 14.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd1A8 MET 1 HA -0.03 0.13 0.28 -0.75 4.52 4.14 2kd1A8 MET 1 HB2 -0.03 0.06 -0.12 -0.04 2.15 2.02 2kd1A8 MET 1 HB3 -0.03 -0.07 -0.03 -0.04 2.03 1.86 2kd1A8 MET 1 HG2 -0.03 -0.06 -0.07 -0.04 2.63 2.42 2kd1A8 MET 1 HG3 -0.02 -0.04 0.00 -0.04 2.56 2.47 2kd1A8 MET 1 HE3 -0.03 0.01 -0.34 -0.04 2.10 1.71 2kd1A8 GLU 2 H -0.03 0.40 0.06 -0.55 8.60 8.48 2kd1A8 GLU 2 HA -0.02 0.16 0.82 -0.75 4.29 4.50 2kd1A8 GLU 2 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 2kd1A8 GLU 2 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 2kd1A8 GLU 2 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.23 2kd1A8 GLU 2 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 2kd1A8 PRO 3 HA -0.03 0.03 0.50 -0.51 4.44 4.43 2kd1A8 PRO 3 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.20 2kd1A8 PRO 3 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 2kd1A8 PRO 3 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2kd1A8 PRO 3 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 2kd1A8 PRO 3 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2kd1A8 PRO 3 HD3 -0.01 0.28 0.10 -0.04 3.65 3.98 2kd1A8 SER 4 H -0.03 0.11 0.16 -0.55 8.46 8.14 2kd1A8 SER 4 HA -0.03 0.15 0.45 -0.75 4.49 4.30 2kd1A8 SER 4 HB2 -0.05 0.07 0.21 -0.04 3.95 4.14 2kd1A8 SER 4 HB3 -0.08 0.18 0.19 -0.04 3.93 4.19 2kd1A8 LYS 5 H -0.00 0.53 0.25 -0.55 8.42 8.64 2kd1A8 LYS 5 HA 0.01 0.05 0.62 -0.75 4.32 4.24 2kd1A8 LYS 5 HB2 0.01 0.04 0.21 -0.04 1.87 2.09 2kd1A8 LYS 5 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 2kd1A8 LYS 5 HG2 -0.00 0.14 -0.07 -0.04 1.46 1.49 2kd1A8 LYS 5 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 2kd1A8 LYS 5 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 2kd1A8 LYS 5 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 2kd1A8 LYS 5 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2kd1A8 LYS 5 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2kd1A8 LEU 6 H 0.02 0.41 -0.25 -0.55 8.37 8.00 2kd1A8 LEU 6 HA 0.05 0.04 0.58 -0.75 4.35 4.27 2kd1A8 LEU 6 HB2 0.06 0.23 -0.51 -0.04 1.64 1.37 2kd1A8 LEU 6 HB3 0.03 -0.11 -0.23 -0.04 1.64 1.29 2kd1A8 LEU 6 HG 0.14 0.07 -0.29 -0.04 1.64 1.51 2kd1A8 LEU 6 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 2kd1A8 LEU 6 HD23 0.23 -0.00 -0.10 -0.04 0.89 0.97 2kd1A8 SER 7 H 0.05 0.14 0.14 -0.55 8.46 8.25 2kd1A8 SER 7 HA 0.06 0.11 0.80 -0.75 4.49 4.71 2kd1A8 SER 7 HB2 0.05 0.41 0.08 -0.04 3.95 4.45 2kd1A8 SER 7 HB3 0.04 0.05 0.05 -0.04 3.93 4.02 2kd1A8 TYR 8 H 0.15 0.87 0.29 -0.55 8.29 9.05 2kd1A8 TYR 8 HA 0.07 -0.01 0.31 -0.75 4.56 4.17 2kd1A8 TYR 8 HB2 -0.03 0.03 0.04 -0.04 3.06 3.05 2kd1A8 TYR 8 HB3 -0.02 0.25 0.06 -0.04 2.98 3.23 2kd1A8 TYR 8 HD2 -0.02 -0.01 -0.15 -0.04 7.15 6.93 2kd1A8 TYR 8 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 2kd1A8 GLY 9 H 0.06 0.64 -0.15 -0.55 8.43 8.44 2kd1A8 GLY 9 HA2 -0.11 0.05 0.40 -0.51 4.01 3.84 2kd1A8 GLY 9 HA3 -0.01 0.11 0.22 -0.51 4.01 3.82 2kd1A8 GLU 10 H 0.05 0.23 -0.19 -0.55 8.60 8.15 2kd1A8 GLU 10 HA 0.04 0.08 0.45 -0.75 4.29 4.10 2kd1A8 GLU 10 HB2 0.08 0.12 0.12 -0.04 2.09 2.36 2kd1A8 GLU 10 HB3 0.06 0.03 0.06 -0.04 1.99 2.10 2kd1A8 GLU 10 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 2kd1A8 GLU 10 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2kd1A8 TYR 11 H 0.16 0.36 -0.27 -0.55 8.29 7.99 2kd1A8 TYR 11 HA 0.08 0.08 0.49 -0.75 4.56 4.45 2kd1A8 TYR 11 HB2 0.10 0.02 -0.04 -0.04 3.06 3.10 2kd1A8 TYR 11 HB3 0.06 0.12 0.09 -0.04 2.98 3.21 2kd1A8 TYR 11 HD2 0.11 0.01 -0.08 -0.04 7.15 7.14 2kd1A8 TYR 11 HE2 -0.02 0.08 -0.11 -0.04 6.85 6.75 2kd1A8 LEU 12 H -0.08 0.52 -0.19 -0.55 8.37 8.08 2kd1A8 LEU 12 HA -0.00 0.03 0.37 -0.75 4.35 3.99 2kd1A8 LEU 12 HB2 -0.15 0.14 0.13 -0.04 1.64 1.71 2kd1A8 LEU 12 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.48 2kd1A8 LEU 12 HG -1.00 0.21 0.05 -0.04 1.64 0.86 2kd1A8 LEU 12 HD13 -0.45 -0.04 -0.10 -0.04 0.93 0.31 2kd1A8 LEU 12 HD23 -0.41 -0.02 -0.04 -0.04 0.89 0.39 2kd1A8 GLU 13 H 0.03 0.35 -0.31 -0.55 8.60 8.12 2kd1A8 GLU 13 HA 0.11 0.04 0.48 -0.75 4.29 4.17 2kd1A8 GLU 13 HB2 0.05 0.10 0.18 -0.04 2.09 2.37 2kd1A8 GLU 13 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 2kd1A8 GLU 13 HG2 0.00 0.20 0.07 -0.04 2.34 2.57 2kd1A8 GLU 13 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2kd1A8 SER 14 H 0.06 0.46 -0.16 -0.55 8.46 8.27 2kd1A8 SER 14 HA 0.05 0.04 0.37 -0.75 4.49 4.20 2kd1A8 SER 14 HB2 0.06 0.06 0.14 -0.04 3.95 4.17 2kd1A8 SER 14 HB3 0.04 0.06 0.15 -0.04 3.93 4.14 2kd1A8 TRP 15 H 0.07 0.60 -0.09 -0.55 7.97 8.01 2kd1A8 TRP 15 HA -0.13 0.04 0.46 -0.75 4.62 4.24 2kd1A8 TRP 15 HB2 -0.59 0.03 0.09 -0.04 3.23 2.73 2kd1A8 TRP 15 HB3 -0.24 0.03 0.13 -0.04 3.23 3.11 2kd1A8 TRP 15 HD1 -0.01 0.01 0.04 -0.04 7.22 7.22 2kd1A8 TRP 15 HE1 0.02 0.07 -0.07 -0.04 10.20 10.18 2kd1A8 TRP 15 HE3 0.02 0.14 -0.07 -0.04 7.59 7.63 2kd1A8 TRP 15 HZ2 0.05 -0.01 -0.15 -0.04 7.44 7.29 2kd1A8 TRP 15 HZ3 0.09 -0.04 -0.06 -0.04 7.13 7.08 2kd1A8 TRP 15 HH2 0.07 -0.04 -0.00 -0.04 7.19 7.18 2kd1A8 PHE 16 H 0.27 0.38 -0.45 -0.55 8.34 7.99 2kd1A8 PHE 16 HA -0.36 -0.02 0.45 -0.75 4.62 3.93 2kd1A8 PHE 16 HB2 0.09 0.09 0.15 -0.04 3.15 3.44 2kd1A8 PHE 16 HB3 0.00 0.19 0.20 -0.04 3.06 3.41 2kd1A8 PHE 16 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 2kd1A8 PHE 16 HE2 -0.03 0.00 0.03 -0.04 7.38 7.34 2kd1A8 PHE 16 HZ -0.04 -0.09 -0.20 -0.04 7.32 6.95 2kd1A8 ASN 17 H 0.00 0.42 -0.19 -0.55 8.53 8.21 2kd1A8 ASN 17 HA -0.19 0.01 0.41 -0.75 4.76 4.24 2kd1A8 ASN 17 HB2 -0.04 0.21 0.16 -0.04 2.88 3.17 2kd1A8 ASN 17 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.71 2kd1A8 ASN 17 HD21 0.05 -0.03 0.00 -0.04 7.03 7.01 2kd1A8 ASN 17 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2kd1A8 THR 18 H -0.20 0.31 -0.30 -0.55 8.28 7.54 2kd1A8 THR 18 HA -0.28 0.05 0.45 -0.75 4.39 3.85 2kd1A8 THR 18 HB -0.39 0.20 0.14 -0.04 4.32 4.23 2kd1A8 THR 18 HG23 -0.26 -0.02 -0.02 -0.04 1.22 0.88 2kd1A8 LYS 19 H -0.53 0.32 -0.24 -0.55 8.42 7.42 2kd1A8 LYS 19 HA -0.48 0.01 0.27 -0.75 4.32 3.36 2kd1A8 LYS 19 HB2 -1.33 0.14 0.10 -0.04 1.87 0.74 2kd1A8 LYS 19 HB3 -0.65 0.08 0.16 -0.04 1.79 1.35 2kd1A8 LYS 19 HG2 -0.57 -0.03 -0.03 -0.04 1.46 0.79 2kd1A8 LYS 19 HG3 -0.31 -0.06 -0.07 -0.04 1.46 0.98 2kd1A8 LYS 19 HD2 -0.36 -0.03 0.07 -0.04 1.69 1.32 2kd1A8 LYS 19 HD3 -0.90 0.04 -0.02 -0.04 1.68 0.76 2kd1A8 LYS 19 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 2kd1A8 LYS 19 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 2kd1A8 ARG 20 H -0.50 0.53 -0.21 -0.55 8.46 7.73 2kd1A8 ARG 20 HA -0.31 -0.01 0.39 -0.75 4.34 3.65 2kd1A8 ARG 20 HB2 -0.27 0.22 0.04 -0.04 1.90 1.85 2kd1A8 ARG 20 HB3 -0.30 -0.06 0.02 -0.04 1.80 1.42 2kd1A8 ARG 20 HG2 -0.58 -0.12 0.02 -0.04 1.67 0.95 2kd1A8 ARG 20 HG3 -1.16 0.27 0.07 -0.04 1.67 0.81 2kd1A8 ARG 20 HD2 -0.38 -0.07 -0.06 -0.04 3.22 2.67 2kd1A8 ARG 20 HD3 -0.30 0.06 0.04 -0.04 3.22 2.98 2kd1A8 HIS 21 H 0.01 0.38 -0.45 -0.55 8.41 7.81 2kd1A8 HIS 21 HA -0.12 0.07 0.57 -0.75 4.63 4.39 2kd1A8 HIS 21 HB2 -0.15 0.18 0.10 -0.04 3.26 3.35 2kd1A8 HIS 21 HB3 -0.10 -0.07 0.08 -0.04 3.20 3.07 2kd1A8 HIS 21 HD2 -0.08 -0.04 0.02 -0.04 6.97 6.84 2kd1A8 HIS 21 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.57 2kd1A8 SER 22 H -0.11 0.28 -0.17 -0.55 8.46 7.91 2kd1A8 SER 22 HA -0.05 0.09 0.73 -0.75 4.49 4.51 2kd1A8 SER 22 HB2 -0.14 0.08 0.15 -0.04 3.95 4.01 2kd1A8 SER 22 HB3 -0.06 -0.07 0.05 -0.04 3.93 3.80 2kd1A8 VAL 23 H -0.12 0.44 0.09 -0.55 8.24 8.10 2kd1A8 VAL 23 HA -0.04 0.09 0.73 -0.75 4.13 4.16 2kd1A8 VAL 23 HB -0.02 -0.17 0.03 -0.04 2.12 1.93 2kd1A8 VAL 23 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2kd1A8 VAL 23 HG23 -0.09 0.09 -0.22 -0.04 0.95 0.69 2kd1A8 GLY 24 H -0.02 0.04 0.13 -0.55 8.43 8.03 2kd1A8 GLY 24 HA2 -0.05 0.25 0.52 -0.51 4.01 4.21 2kd1A8 GLY 24 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.80 2kd1A8 ILE 25 H -0.04 0.19 0.17 -0.55 8.25 8.03 2kd1A8 ILE 25 HA -0.03 0.17 0.36 -0.75 4.18 3.92 2kd1A8 ILE 25 HB -0.02 -0.05 0.14 -0.04 1.89 1.91 2kd1A8 ILE 25 HG12 -0.04 -0.03 0.15 -0.04 1.49 1.52 2kd1A8 ILE 25 HG13 -0.03 0.04 0.07 -0.04 1.21 1.24 2kd1A8 ILE 25 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 2kd1A8 ILE 25 HD13 -0.06 0.04 0.03 -0.04 0.88 0.85 2kd1A8 GLN 26 H -0.01 0.08 -0.11 -0.55 8.47 7.89 2kd1A8 GLN 26 HA 0.00 0.13 0.37 -0.75 4.36 4.11 2kd1A8 GLN 26 HB2 0.00 0.07 0.03 -0.04 2.15 2.21 2kd1A8 GLN 26 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2kd1A8 GLN 26 HG2 -0.00 -0.08 0.06 -0.04 2.40 2.34 2kd1A8 GLN 26 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 2kd1A8 GLN 26 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2kd1A8 GLN 26 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 2kd1A8 THR 27 H 0.01 0.06 -0.23 -0.55 8.28 7.57 2kd1A8 THR 27 HA 0.04 0.06 0.28 -0.75 4.39 4.01 2kd1A8 THR 27 HB 0.02 0.09 0.02 -0.04 4.32 4.41 2kd1A8 THR 27 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 2kd1A8 ALA 28 H 0.03 0.43 -0.40 -0.55 8.40 7.92 2kd1A8 ALA 28 HA 0.26 0.02 0.37 -0.75 4.34 4.24 2kd1A8 ALA 28 HB3 0.04 0.09 0.06 -0.04 1.41 1.56 2kd1A8 LYS 29 H 0.08 0.46 -0.13 -0.55 8.42 8.27 2kd1A8 LYS 29 HA 0.02 0.01 0.30 -0.75 4.32 3.90 2kd1A8 LYS 29 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 2kd1A8 LYS 29 HB3 0.00 0.13 0.16 -0.04 1.79 2.04 2kd1A8 LYS 29 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 2kd1A8 LYS 29 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2kd1A8 LYS 29 HD2 -0.07 -0.02 -0.25 -0.04 1.69 1.32 2kd1A8 LYS 29 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2kd1A8 LYS 29 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2kd1A8 LYS 29 HE3 -0.02 0.09 -0.04 -0.04 2.99 2.97 2kd1A8 VAL 30 H 0.02 0.35 -0.36 -0.55 8.24 7.69 2kd1A8 VAL 30 HA -0.17 0.04 0.41 -0.75 4.13 3.66 2kd1A8 VAL 30 HB 0.05 0.12 0.17 -0.04 2.12 2.41 2kd1A8 VAL 30 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2kd1A8 VAL 30 HG23 -0.01 0.08 -0.03 -0.04 0.95 0.95 2kd1A8 LEU 31 H 0.09 0.64 -0.01 -0.55 8.37 8.54 2kd1A8 LEU 31 HA 0.25 -0.00 0.31 -0.75 4.35 4.14 2kd1A8 LEU 31 HB2 0.27 0.10 0.17 -0.04 1.64 2.13 2kd1A8 LEU 31 HB3 0.27 -0.05 0.03 -0.04 1.64 1.86 2kd1A8 LEU 31 HG 0.15 0.33 0.10 -0.04 1.64 2.18 2kd1A8 LEU 31 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 2kd1A8 LEU 31 HD23 0.21 -0.03 -0.02 -0.04 0.89 1.01 2kd1A8 LYS 32 H -0.13 0.59 -0.10 -0.55 8.42 8.23 2kd1A8 LYS 32 HA -0.34 -0.01 0.35 -0.75 4.32 3.57 2kd1A8 LYS 32 HB2 -1.57 0.07 0.08 -0.04 1.87 0.41 2kd1A8 LYS 32 HB3 -0.38 0.09 0.03 -0.04 1.79 1.48 2kd1A8 LYS 32 HG2 -0.29 -0.05 -0.07 -0.04 1.46 1.00 2kd1A8 LYS 32 HG3 -0.66 -0.02 0.03 -0.04 1.46 0.77 2kd1A8 LYS 32 HD2 -0.44 0.02 -0.04 -0.04 1.69 1.19 2kd1A8 LYS 32 HD3 -0.20 0.02 -0.06 -0.04 1.68 1.40 2kd1A8 LYS 32 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.90 2kd1A8 LYS 32 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.78 2kd1A8 GLY 33 H -0.16 0.37 -0.36 -0.55 8.43 7.73 2kd1A8 GLY 33 HA2 -0.11 0.01 0.43 -0.51 4.01 3.83 2kd1A8 GLY 33 HA3 -0.20 0.14 0.33 -0.51 4.01 3.77 2kd1A8 TYR 34 H -0.09 0.43 -0.22 -0.55 8.29 7.86 2kd1A8 TYR 34 HA 0.02 0.06 0.53 -0.75 4.56 4.42 2kd1A8 TYR 34 HB2 0.04 0.17 0.17 -0.04 3.06 3.40 2kd1A8 TYR 34 HB3 0.06 -0.08 0.03 -0.04 2.98 2.95 2kd1A8 TYR 34 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.09 2kd1A8 TYR 34 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 2kd1A8 LEU 35 H 0.06 0.47 -0.10 -0.55 8.37 8.25 2kd1A8 LEU 35 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 2kd1A8 LEU 35 HB2 -0.07 0.09 0.20 -0.04 1.64 1.82 2kd1A8 LEU 35 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.52 2kd1A8 LEU 35 HG 0.11 0.31 -0.02 -0.04 1.64 2.00 2kd1A8 LEU 35 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.98 2kd1A8 LEU 35 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.81 2kd1A8 ASN 36 H -0.04 0.64 -0.00 -0.55 8.53 8.58 2kd1A8 ASN 36 HA -0.02 -0.05 0.26 -0.75 4.76 4.20 2kd1A8 ASN 36 HB2 -0.05 0.13 0.09 -0.04 2.88 3.00 2kd1A8 ASN 36 HB3 -0.03 0.00 0.02 -0.04 2.79 2.74 2kd1A8 ASN 36 HD21 -0.14 0.41 0.15 -0.04 7.03 7.42 2kd1A8 ASN 36 HD22 -0.13 -0.05 0.01 -0.04 7.74 7.53 2kd1A8 SER 37 H 0.02 0.21 -0.41 -0.55 8.46 7.74 2kd1A8 SER 37 HA 0.02 0.06 0.48 -0.75 4.49 4.30 2kd1A8 SER 37 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 2kd1A8 SER 37 HB3 0.08 0.02 0.18 -0.04 3.93 4.17 2kd1A8 ARG 38 H 0.11 0.41 -0.07 -0.55 8.46 8.35 2kd1A8 ARG 38 HA 0.12 0.15 0.58 -0.75 4.34 4.44 2kd1A8 ARG 38 HB2 0.22 0.09 0.18 -0.04 1.90 2.35 2kd1A8 ARG 38 HB3 0.23 -0.05 -0.00 -0.04 1.80 1.94 2kd1A8 ARG 38 HG2 0.15 -0.01 0.02 -0.04 1.67 1.79 2kd1A8 ARG 38 HG3 0.12 -0.06 0.01 -0.04 1.67 1.69 2kd1A8 ARG 38 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 2kd1A8 ARG 38 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2kd1A8 ILE 39 H 0.11 0.37 0.21 -0.55 8.25 8.39 2kd1A8 ILE 39 HA 0.01 0.02 0.29 -0.75 4.18 3.75 2kd1A8 ILE 39 HB -0.04 0.09 0.16 -0.04 1.89 2.05 2kd1A8 ILE 39 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.38 2kd1A8 ILE 39 HG13 -0.17 -0.01 -0.05 -0.04 1.21 0.94 2kd1A8 ILE 39 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.68 2kd1A8 ILE 39 HD13 0.13 -0.01 -0.02 -0.04 0.88 0.93 2kd1A8 ILE 40 H 0.01 0.65 0.04 -0.55 8.25 8.40 2kd1A8 ILE 40 HA -0.01 -0.16 0.28 -0.75 4.18 3.53 2kd1A8 ILE 40 HB -0.00 0.19 0.12 -0.04 1.89 2.15 2kd1A8 ILE 40 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.42 2kd1A8 ILE 40 HG13 -0.03 -0.16 0.01 -0.04 1.21 0.99 2kd1A8 ILE 40 HG23 0.00 0.01 -0.14 -0.04 0.93 0.75 2kd1A8 ILE 40 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.52 2kd1A8 PRO 41 HA 0.02 0.03 0.39 -0.51 4.44 4.36 2kd1A8 PRO 41 HB2 0.04 0.07 -0.06 -0.04 2.28 2.29 2kd1A8 PRO 41 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2kd1A8 PRO 41 HG2 0.04 0.28 0.02 -0.04 2.03 2.33 2kd1A8 PRO 41 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 2kd1A8 PRO 41 HD2 0.06 0.22 -0.66 -0.04 3.68 3.26 2kd1A8 PRO 41 HD3 0.03 0.19 -0.17 -0.04 3.65 3.65 2kd1A8 SER 42 H 0.06 0.22 -0.51 -0.55 8.46 7.69 2kd1A8 SER 42 HA 0.04 0.16 0.76 -0.75 4.49 4.70 2kd1A8 SER 42 HB2 0.18 -0.09 0.25 -0.04 3.95 4.24 2kd1A8 SER 42 HB3 0.20 -0.05 0.06 -0.04 3.93 4.10 2kd1A8 LEU 43 H 0.00 0.43 0.26 -0.55 8.37 8.52 2kd1A8 LEU 43 HA -0.07 0.11 0.50 -0.75 4.35 4.13 2kd1A8 LEU 43 HB2 0.03 0.00 -0.01 -0.04 1.64 1.63 2kd1A8 LEU 43 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 2kd1A8 LEU 43 HG -0.25 0.02 0.01 -0.04 1.64 1.38 2kd1A8 LEU 43 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.42 2kd1A8 LEU 43 HD23 -0.03 0.05 -0.18 -0.04 0.89 0.69 2kd1A8 GLY 44 H 0.03 0.47 -0.04 -0.55 8.43 8.34 2kd1A8 GLY 44 HA2 0.09 -0.09 0.20 -0.51 4.01 3.71 2kd1A8 GLY 44 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 2kd1A8 ASN 45 H 0.02 0.40 -0.09 -0.55 8.53 8.31 2kd1A8 ASN 45 HA 0.02 -0.01 0.46 -0.75 4.76 4.47 2kd1A8 ASN 45 HB2 -0.00 0.10 -0.03 -0.04 2.88 2.90 2kd1A8 ASN 45 HB3 0.00 -0.03 0.03 -0.04 2.79 2.75 2kd1A8 ASN 45 HD21 0.01 0.08 -0.01 -0.04 7.03 7.06 2kd1A8 ASN 45 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.63 2kd1A8 ILE 46 H 0.00 0.07 -0.64 -0.55 8.25 7.13 2kd1A8 ILE 46 HA -0.00 0.04 0.53 -0.75 4.18 3.99 2kd1A8 ILE 46 HB -0.03 0.21 0.03 -0.04 1.89 2.06 2kd1A8 ILE 46 HG12 -0.14 -0.01 -0.01 -0.04 1.49 1.29 2kd1A8 ILE 46 HG13 -0.09 0.04 0.01 -0.04 1.21 1.12 2kd1A8 ILE 46 HG23 0.04 0.04 -0.12 -0.04 0.93 0.85 2kd1A8 ILE 46 HD13 -0.55 -0.02 0.02 -0.04 0.88 0.30 2kd1A8 LYS 47 H 0.02 0.12 0.18 -0.55 8.42 8.19 2kd1A8 LYS 47 HA 0.03 0.09 0.75 -0.75 4.32 4.43 2kd1A8 LYS 47 HB2 0.00 -0.08 0.17 -0.04 1.87 1.92 2kd1A8 LYS 47 HB3 -0.00 0.14 0.19 -0.04 1.79 2.08 2kd1A8 LYS 47 HG2 0.01 -0.01 0.12 -0.04 1.46 1.55 2kd1A8 LYS 47 HG3 0.01 0.04 0.08 -0.04 1.46 1.54 2kd1A8 LYS 47 HD2 0.02 0.04 -0.11 -0.04 1.69 1.59 2kd1A8 LYS 47 HD3 0.02 -0.06 -0.16 -0.04 1.68 1.45 2kd1A8 LYS 47 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.85 2kd1A8 LYS 47 HE3 0.01 0.05 -0.00 -0.04 2.99 3.02 2kd1A8 LEU 48 H -0.00 0.53 0.30 -0.55 8.37 8.65 2kd1A8 LEU 48 HA -0.11 0.05 0.24 -0.75 4.35 3.78 2kd1A8 LEU 48 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2kd1A8 LEU 48 HB3 -0.12 0.03 0.12 -0.04 1.64 1.62 2kd1A8 LEU 48 HG -0.27 0.07 -0.29 -0.04 1.64 1.11 2kd1A8 LEU 48 HD13 -0.30 -0.02 -0.01 -0.04 0.93 0.57 2kd1A8 LEU 48 HD23 -0.73 -0.00 -0.07 -0.04 0.89 0.04 2kd1A8 ALA 49 H -0.07 0.07 -0.10 -0.55 8.40 7.75 2kd1A8 ALA 49 HA -0.10 0.14 0.52 -0.75 4.34 4.15 2kd1A8 ALA 49 HB3 -0.06 0.04 0.16 -0.04 1.41 1.52 2kd1A8 LYS 50 H -0.03 0.19 -0.26 -0.55 8.42 7.76 2kd1A8 LYS 50 HA -0.03 0.08 0.40 -0.75 4.32 4.01 2kd1A8 LYS 50 HB2 0.04 0.10 0.08 -0.04 1.87 2.05 2kd1A8 LYS 50 HB3 0.06 -0.03 0.14 -0.04 1.79 1.92 2kd1A8 LYS 50 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2kd1A8 LYS 50 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2kd1A8 LYS 50 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2kd1A8 LYS 50 HD3 -0.02 0.03 -0.12 -0.04 1.68 1.54 2kd1A8 LYS 50 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2kd1A8 LYS 50 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2kd1A8 LEU 51 H -0.06 0.23 -0.56 -0.55 8.37 7.43 2kd1A8 LEU 51 HA 0.20 -0.03 0.57 -0.75 4.35 4.33 2kd1A8 LEU 51 HB2 -0.20 0.29 0.17 -0.04 1.64 1.86 2kd1A8 LEU 51 HB3 -0.17 -0.11 0.02 -0.04 1.64 1.34 2kd1A8 LEU 51 HG -0.12 -0.05 0.00 -0.04 1.64 1.42 2kd1A8 LEU 51 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.69 2kd1A8 LEU 51 HD23 -0.83 -0.02 -0.01 -0.04 0.89 -0.02 2kd1A8 THR 52 H -0.42 0.21 0.31 -0.55 8.28 7.82 2kd1A8 THR 52 HA -0.14 0.25 0.80 -0.75 4.39 4.54 2kd1A8 THR 52 HB -0.25 0.19 0.10 -0.04 4.32 4.32 2kd1A8 THR 52 HG23 -0.67 -0.05 0.07 -0.04 1.22 0.53 2kd1A8 SER 53 H -0.09 0.24 0.16 -0.55 8.46 8.22 2kd1A8 SER 53 HA -0.04 0.16 0.42 -0.75 4.49 4.27 2kd1A8 SER 53 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 2kd1A8 SER 53 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 2kd1A8 LEU 54 H -0.09 0.09 -0.14 -0.55 8.37 7.68 2kd1A8 LEU 54 HA 0.00 0.12 0.49 -0.75 4.35 4.20 2kd1A8 LEU 54 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 2kd1A8 LEU 54 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.53 2kd1A8 LEU 54 HG 0.06 0.01 -0.20 -0.04 1.64 1.48 2kd1A8 LEU 54 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2kd1A8 LEU 54 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2kd1A8 HIS 55 H -0.07 0.16 -0.33 -0.55 8.41 7.62 2kd1A8 HIS 55 HA 0.02 0.09 0.41 -0.75 4.63 4.39 2kd1A8 HIS 55 HB2 -0.05 0.21 0.16 -0.04 3.26 3.54 2kd1A8 HIS 55 HB3 -0.03 0.02 -0.00 -0.04 3.20 3.14 2kd1A8 HIS 55 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.83 2kd1A8 HIS 55 HE1 -0.03 0.08 0.02 -0.04 7.75 7.78 2kd1A8 MET 56 H 0.06 0.25 -0.28 -0.55 8.47 7.95 2kd1A8 MET 56 HA 0.09 0.04 0.40 -0.75 4.52 4.30 2kd1A8 MET 56 HB2 0.01 0.16 0.10 -0.04 2.15 2.38 2kd1A8 MET 56 HB3 0.04 0.03 0.01 -0.04 2.03 2.06 2kd1A8 MET 56 HG2 -0.03 0.08 -0.11 -0.04 2.63 2.53 2kd1A8 MET 56 HG3 -0.04 0.01 -0.49 -0.04 2.56 2.00 2kd1A8 MET 56 HE3 -0.19 -0.02 -0.11 -0.04 2.10 1.74 2kd1A8 GLN 57 H 0.05 0.41 -0.21 -0.55 8.47 8.17 2kd1A8 GLN 57 HA 0.04 0.07 0.43 -0.75 4.36 4.15 2kd1A8 GLN 57 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 2kd1A8 GLN 57 HB3 0.03 0.07 0.21 -0.04 2.02 2.29 2kd1A8 GLN 57 HG2 0.01 -0.01 0.00 -0.04 2.40 2.37 2kd1A8 GLN 57 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.23 2kd1A8 GLN 57 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 2kd1A8 GLN 57 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2kd1A8 ASN 58 H 0.08 0.55 -0.10 -0.55 8.53 8.51 2kd1A8 ASN 58 HA 0.04 0.03 0.36 -0.75 4.76 4.43 2kd1A8 ASN 58 HB2 0.09 0.07 0.10 -0.04 2.88 3.11 2kd1A8 ASN 58 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 2kd1A8 ASN 58 HD21 0.11 -0.03 -0.06 -0.04 7.03 7.01 2kd1A8 ASN 58 HD22 0.06 -0.06 -0.03 -0.04 7.74 7.67 2kd1A8 TYR 59 H 0.18 0.33 -0.43 -0.55 8.29 7.81 2kd1A8 TYR 59 HA 0.01 0.05 0.49 -0.75 4.56 4.36 2kd1A8 TYR 59 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 2kd1A8 TYR 59 HB3 0.02 0.12 0.18 -0.04 2.98 3.26 2kd1A8 TYR 59 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 2kd1A8 TYR 59 HE2 0.02 0.06 -0.24 -0.04 6.85 6.65 2kd1A8 VAL 60 H 0.11 0.56 -0.10 -0.55 8.24 8.26 2kd1A8 VAL 60 HA -0.16 -0.01 0.38 -0.75 4.13 3.59 2kd1A8 VAL 60 HB 0.02 0.12 0.18 -0.04 2.12 2.41 2kd1A8 VAL 60 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2kd1A8 VAL 60 HG23 0.10 0.06 0.06 -0.04 0.95 1.13 2kd1A8 ASN 61 H -0.01 0.48 -0.21 -0.55 8.53 8.25 2kd1A8 ASN 61 HA -0.03 0.03 0.45 -0.75 4.76 4.46 2kd1A8 ASN 61 HB2 -0.00 0.12 0.14 -0.04 2.88 3.10 2kd1A8 ASN 61 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 2kd1A8 ASN 61 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.89 2kd1A8 ASN 61 HD22 0.01 -0.06 -0.14 -0.04 7.74 7.51 2kd1A8 SER 62 H -0.06 0.41 -0.31 -0.55 8.46 7.96 2kd1A8 SER 62 HA -0.04 0.00 0.34 -0.75 4.49 4.04 2kd1A8 SER 62 HB2 -0.02 0.07 0.17 -0.04 3.95 4.12 2kd1A8 SER 62 HB3 -0.13 0.17 0.20 -0.04 3.93 4.13 2kd1A8 LEU 63 H -0.21 0.43 -0.25 -0.55 8.37 7.79 2kd1A8 LEU 63 HA -0.14 0.01 0.36 -0.75 4.35 3.83 2kd1A8 LEU 63 HB2 -0.15 0.21 0.12 -0.04 1.64 1.78 2kd1A8 LEU 63 HB3 -0.14 -0.10 0.00 -0.04 1.64 1.36 2kd1A8 LEU 63 HG -0.61 0.37 0.03 -0.04 1.64 1.40 2kd1A8 LEU 63 HD13 -0.24 -0.04 -0.04 -0.04 0.93 0.57 2kd1A8 LEU 63 HD23 -0.47 -0.03 -0.06 -0.04 0.89 0.29 2kd1A8 ARG 64 H -0.07 0.42 -0.24 -0.55 8.46 8.01 2kd1A8 ARG 64 HA -0.03 0.07 0.50 -0.75 4.34 4.12 2kd1A8 ARG 64 HB2 -0.03 0.02 0.13 -0.04 1.90 1.98 2kd1A8 ARG 64 HB3 -0.03 0.15 0.13 -0.04 1.80 2.01 2kd1A8 ARG 64 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.59 2kd1A8 ARG 64 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.63 2kd1A8 ARG 64 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2kd1A8 ARG 64 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2kd1A8 ASP 65 H -0.04 0.37 -0.21 -0.55 8.40 7.97 2kd1A8 ASP 65 HA -0.02 0.03 0.47 -0.75 4.63 4.37 2kd1A8 ASP 65 HB2 -0.03 0.17 0.16 -0.04 2.71 2.97 2kd1A8 ASP 65 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.66 2kd1A8 GLU 66 H -0.04 0.34 -0.28 -0.55 8.60 8.07 2kd1A8 GLU 66 HA -0.01 0.08 0.61 -0.75 4.29 4.21 2kd1A8 GLU 66 HB2 -0.04 0.02 0.08 -0.04 2.09 2.12 2kd1A8 GLU 66 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 2kd1A8 GLU 66 HG2 -0.05 0.30 -0.03 -0.04 2.34 2.52 2kd1A8 GLU 66 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.17 2kd1A8 GLY 67 H -0.02 0.26 -0.60 -0.55 8.43 7.52 2kd1A8 GLY 67 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 2kd1A8 GLY 67 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2kd1A8 LEU 68 H -0.03 0.43 -0.06 -0.55 8.37 8.18 2kd1A8 LEU 68 HA -0.00 0.03 0.64 -0.75 4.35 4.26 2kd1A8 LEU 68 HB2 -0.05 0.05 0.03 -0.04 1.64 1.62 2kd1A8 LEU 68 HB3 -0.03 -0.13 0.01 -0.04 1.64 1.45 2kd1A8 LEU 68 HG -0.03 0.08 -0.08 -0.04 1.64 1.57 2kd1A8 LEU 68 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.80 2kd1A8 LEU 68 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 2kd1A8 LYS 69 H -0.00 0.10 0.20 -0.55 8.42 8.16 2kd1A8 LYS 69 HA -0.01 0.23 0.48 -0.75 4.32 4.27 2kd1A8 LYS 69 HB2 0.00 -0.06 0.17 -0.04 1.87 1.94 2kd1A8 LYS 69 HB3 0.00 0.17 0.16 -0.04 1.79 2.09 2kd1A8 LYS 69 HG2 0.01 0.10 0.16 -0.04 1.46 1.68 2kd1A8 LYS 69 HG3 -0.00 -0.49 -0.00 -0.04 1.46 0.92 2kd1A8 LYS 69 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2kd1A8 LYS 69 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2kd1A8 LYS 69 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2kd1A8 LYS 69 HE3 0.01 0.04 0.06 -0.04 2.99 3.07 2kd1A8 ARG 70 H -0.01 0.23 0.20 -0.55 8.46 8.33 2kd1A8 ARG 70 HA -0.02 0.18 0.47 -0.75 4.34 4.21 2kd1A8 ARG 70 HB2 -0.01 0.17 0.13 -0.04 1.90 2.16 2kd1A8 ARG 70 HB3 -0.01 -0.24 0.25 -0.04 1.80 1.76 2kd1A8 ARG 70 HG2 -0.00 -0.04 0.11 -0.04 1.67 1.70 2kd1A8 ARG 70 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.52 2kd1A8 ARG 70 HD2 -0.00 0.07 -0.03 -0.04 3.22 3.22 2kd1A8 ARG 70 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.12 2kd1A8 GLY 71 H -0.01 0.07 -0.25 -0.55 8.43 7.70 2kd1A8 GLY 71 HA2 -0.01 0.12 0.50 -0.51 4.01 4.12 2kd1A8 GLY 71 HA3 -0.00 0.07 0.25 -0.51 4.01 3.82 2kd1A8 THR 72 H -0.03 0.15 -0.20 -0.55 8.28 7.66 2kd1A8 THR 72 HA -0.15 0.06 0.46 -0.75 4.39 4.00 2kd1A8 THR 72 HB -0.05 0.15 0.07 -0.04 4.32 4.45 2kd1A8 THR 72 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.04 2kd1A8 ILE 73 H -0.05 0.47 -0.17 -0.55 8.25 7.95 2kd1A8 ILE 73 HA -0.06 0.02 0.27 -0.75 4.18 3.65 2kd1A8 ILE 73 HB -0.03 0.06 0.10 -0.04 1.89 1.97 2kd1A8 ILE 73 HG12 -0.08 -0.05 -0.07 -0.04 1.49 1.26 2kd1A8 ILE 73 HG13 -0.05 0.15 -0.14 -0.04 1.21 1.12 2kd1A8 ILE 73 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 2kd1A8 ILE 73 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 2kd1A8 GLU 74 H -0.03 0.32 -0.43 -0.55 8.60 7.91 2kd1A8 GLU 74 HA -0.00 0.03 0.33 -0.75 4.29 3.90 2kd1A8 GLU 74 HB2 -0.01 0.14 0.18 -0.04 2.09 2.36 2kd1A8 GLU 74 HB3 -0.01 0.13 0.22 -0.04 1.99 2.28 2kd1A8 GLU 74 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.12 2kd1A8 GLU 74 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2kd1A8 LYS 75 H -0.06 0.43 -0.16 -0.55 8.42 8.07 2kd1A8 LYS 75 HA 0.01 0.02 0.28 -0.75 4.32 3.87 2kd1A8 LYS 75 HB2 -0.25 0.09 0.19 -0.04 1.87 1.86 2kd1A8 LYS 75 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2kd1A8 LYS 75 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2kd1A8 LYS 75 HG3 -0.03 0.30 0.17 -0.04 1.46 1.86 2kd1A8 LYS 75 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2kd1A8 LYS 75 HD3 0.13 -0.04 -0.01 -0.04 1.68 1.72 2kd1A8 LYS 75 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 2kd1A8 LYS 75 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.97 2kd1A8 ILE 76 H -0.15 0.53 -0.08 -0.55 8.25 8.00 2kd1A8 ILE 76 HA -0.00 -0.01 0.19 -0.75 4.18 3.60 2kd1A8 ILE 76 HB 0.07 -0.05 0.01 -0.04 1.89 1.88 2kd1A8 ILE 76 HG12 -0.06 0.16 0.11 -0.04 1.49 1.66 2kd1A8 ILE 76 HG13 0.13 0.01 -0.10 -0.04 1.21 1.21 2kd1A8 ILE 76 HG23 -0.43 0.05 0.05 -0.04 0.93 0.55 2kd1A8 ILE 76 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 2kd1A8 ILE 77 H 0.02 0.52 -0.19 -0.55 8.25 8.05 2kd1A8 ILE 77 HA 0.07 -0.03 0.48 -0.75 4.18 3.94 2kd1A8 ILE 77 HB 0.03 0.16 0.11 -0.04 1.89 2.15 2kd1A8 ILE 77 HG12 0.08 0.11 0.10 -0.04 1.49 1.74 2kd1A8 ILE 77 HG13 0.06 0.04 -0.02 -0.04 1.21 1.24 2kd1A8 ILE 77 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2kd1A8 ILE 77 HD13 0.19 -0.03 -0.01 -0.04 0.88 0.99 2kd1A8 LYS 78 H 0.03 0.46 -0.22 -0.55 8.42 8.13 2kd1A8 LYS 78 HA 0.04 0.02 0.43 -0.75 4.32 4.06 2kd1A8 LYS 78 HB2 0.06 0.14 0.14 -0.04 1.87 2.17 2kd1A8 LYS 78 HB3 0.06 -0.07 0.05 -0.04 1.79 1.79 2kd1A8 LYS 78 HG2 0.03 0.48 0.13 -0.04 1.46 2.05 2kd1A8 LYS 78 HG3 0.04 -0.08 0.01 -0.04 1.46 1.38 2kd1A8 LYS 78 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 2kd1A8 LYS 78 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.57 2kd1A8 LYS 78 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2kd1A8 LYS 78 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kd1A8 VAL 79 H 0.07 0.44 -0.15 -0.55 8.24 8.05 2kd1A8 VAL 79 HA 0.21 0.04 0.45 -0.75 4.13 4.08 2kd1A8 VAL 79 HB 0.11 0.12 0.11 -0.04 2.12 2.42 2kd1A8 VAL 79 HG13 0.34 -0.01 -0.05 -0.04 0.97 1.21 2kd1A8 VAL 79 HG23 0.18 0.09 -0.03 -0.04 0.95 1.15 2kd1A8 ILE 80 H 0.02 0.56 -0.12 -0.55 8.25 8.16 2kd1A8 ILE 80 HA -0.00 0.02 0.44 -0.75 4.18 3.88 2kd1A8 ILE 80 HB -0.00 0.17 0.16 -0.04 1.89 2.18 2kd1A8 ILE 80 HG12 0.02 -0.08 0.00 -0.04 1.49 1.39 2kd1A8 ILE 80 HG13 0.02 0.32 0.10 -0.04 1.21 1.61 2kd1A8 ILE 80 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2kd1A8 ILE 80 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.58 2kd1A8 ARG 81 H -0.00 0.66 -0.15 -0.55 8.46 8.42 2kd1A8 ARG 81 HA -0.03 -0.13 0.35 -0.75 4.34 3.78 2kd1A8 ARG 81 HB2 0.03 0.15 0.18 -0.04 1.90 2.22 2kd1A8 ARG 81 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.70 2kd1A8 ARG 81 HG2 -0.00 -0.25 -0.38 -0.04 1.67 0.99 2kd1A8 ARG 81 HG3 0.01 0.28 -0.07 -0.04 1.67 1.85 2kd1A8 ARG 81 HD2 0.01 0.21 -0.10 -0.04 3.22 3.30 2kd1A8 ARG 81 HD3 0.02 -0.03 -0.12 -0.04 3.22 3.04 2kd1A8 ASN 82 H 0.02 0.54 -0.26 -0.55 8.53 8.28 2kd1A8 ASN 82 HA 0.10 0.01 0.28 -0.75 4.76 4.40 2kd1A8 ASN 82 HB2 0.17 0.10 0.13 -0.04 2.88 3.24 2kd1A8 ASN 82 HB3 0.29 0.07 0.11 -0.04 2.79 3.23 2kd1A8 ASN 82 HD21 0.17 -0.04 0.09 -0.04 7.03 7.21 2kd1A8 ASN 82 HD22 0.21 0.01 0.01 -0.04 7.74 7.93 2kd1A8 SER 83 H -0.34 0.41 -0.32 -0.55 8.46 7.66 2kd1A8 SER 83 HA -1.18 0.06 0.51 -0.75 4.49 3.13 2kd1A8 SER 83 HB2 -1.59 0.11 0.12 -0.04 3.95 2.54 2kd1A8 SER 83 HB3 -0.26 0.11 0.16 -0.04 3.93 3.90 2kd1A8 LEU 84 H -0.08 0.63 -0.06 -0.55 8.37 8.30 2kd1A8 LEU 84 HA -0.06 0.02 0.41 -0.75 4.35 3.97 2kd1A8 LEU 84 HB2 -0.07 0.10 0.15 -0.04 1.64 1.78 2kd1A8 LEU 84 HB3 -0.10 -0.09 0.08 -0.04 1.64 1.49 2kd1A8 LEU 84 HG -0.13 0.30 0.05 -0.04 1.64 1.81 2kd1A8 LEU 84 HD13 -0.18 -0.05 0.00 -0.04 0.93 0.66 2kd1A8 LEU 84 HD23 -0.41 0.00 -0.01 -0.04 0.89 0.44 2kd1A8 GLU 85 H 0.02 0.50 -0.27 -0.55 8.60 8.29 2kd1A8 GLU 85 HA 0.04 0.01 0.48 -0.75 4.29 4.06 2kd1A8 GLU 85 HB2 0.11 0.22 0.15 -0.04 2.09 2.53 2kd1A8 GLU 85 HB3 0.10 -0.01 0.01 -0.04 1.99 2.04 2kd1A8 GLU 85 HG2 0.03 0.19 -0.03 -0.04 2.34 2.50 2kd1A8 GLU 85 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.30 2kd1A8 HIS 86 H 0.20 0.35 -0.31 -0.55 8.41 8.10 2kd1A8 HIS 86 HA 0.12 0.08 0.54 -0.75 4.63 4.62 2kd1A8 HIS 86 HB2 0.28 0.05 0.12 -0.04 3.26 3.66 2kd1A8 HIS 86 HB3 0.27 0.14 0.13 -0.04 3.20 3.69 2kd1A8 HIS 86 HD2 0.32 -0.01 -0.03 -0.04 6.97 7.21 2kd1A8 HIS 86 HE1 0.09 0.02 -0.01 -0.04 7.75 7.81 2kd1A8 ALA 87 H 0.09 0.29 -0.22 -0.55 8.40 8.01 2kd1A8 ALA 87 HA -0.15 0.08 0.58 -0.75 4.34 4.09 2kd1A8 ALA 87 HB3 -0.28 0.03 0.04 -0.04 1.41 1.15 2kd1A8 ILE 88 H -0.03 0.46 -0.23 -0.55 8.25 7.91 2kd1A8 ILE 88 HA -0.05 0.38 0.63 -0.75 4.18 4.39 2kd1A8 ILE 88 HB 0.00 0.15 0.09 -0.04 1.89 2.09 2kd1A8 ILE 88 HG12 -0.04 -0.11 -0.32 -0.04 1.49 0.98 2kd1A8 ILE 88 HG13 -0.04 0.32 -0.02 -0.04 1.21 1.44 2kd1A8 ILE 88 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 2kd1A8 ILE 88 HD13 -0.02 -0.05 -0.09 -0.04 0.88 0.68 2kd1A8 ASP 89 H 0.01 0.24 -0.27 -0.55 8.40 7.82 2kd1A8 ASP 89 HA 0.02 0.05 0.42 -0.75 4.63 4.37 2kd1A8 ASP 89 HB2 0.13 0.03 0.16 -0.04 2.71 2.98 2kd1A8 ASP 89 HB3 0.03 0.17 0.23 -0.04 2.70 3.09 2kd1A8 LEU 90 H -0.13 0.30 -0.28 -0.55 8.37 7.72 2kd1A8 LEU 90 HA -0.05 0.09 0.46 -0.75 4.35 4.10 2kd1A8 LEU 90 HB2 -0.12 -0.05 0.13 -0.04 1.64 1.56 2kd1A8 LEU 90 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.61 2kd1A8 LEU 90 HG -0.55 0.22 0.09 -0.04 1.64 1.36 2kd1A8 LEU 90 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 2kd1A8 LEU 90 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2kd1A8 GLU 91 H -0.05 0.14 -0.79 -0.55 8.60 7.35 2kd1A8 GLU 91 HA -0.04 0.17 0.30 -0.75 4.29 3.97 2kd1A8 GLU 91 HB2 -0.02 0.11 0.03 -0.04 2.09 2.16 2kd1A8 GLU 91 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.07 2kd1A8 GLU 91 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 2kd1A8 GLU 91 HG3 -0.02 0.09 -0.31 -0.04 2.34 2.06 2kd1A8 LEU 92 H -0.09 0.31 -0.19 -0.55 8.37 7.85 2kd1A8 LEU 92 HA -0.07 0.29 0.63 -0.75 4.35 4.44 2kd1A8 LEU 92 HB2 -0.20 -0.02 0.07 -0.04 1.64 1.45 2kd1A8 LEU 92 HB3 -0.17 -0.15 -0.02 -0.04 1.64 1.27 2kd1A8 LEU 92 HG -0.07 0.10 -0.12 -0.04 1.64 1.50 2kd1A8 LEU 92 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.72 2kd1A8 LEU 92 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 2kd1A8 ILE 93 H -0.10 0.38 -0.08 -0.55 8.25 7.89 2kd1A8 ILE 93 HA -0.08 0.16 0.43 -0.75 4.18 3.94 2kd1A8 ILE 93 HB -0.10 -0.06 0.11 -0.04 1.89 1.81 2kd1A8 ILE 93 HG12 -0.15 -0.09 -0.28 -0.04 1.49 0.92 2kd1A8 ILE 93 HG13 -0.09 -0.02 -0.38 -0.04 1.21 0.68 2kd1A8 ILE 93 HG23 -0.15 0.00 -0.09 -0.04 0.93 0.65 2kd1A8 ILE 93 HD13 -0.13 0.10 -0.06 -0.04 0.88 0.75 2kd1A8 THR 94 H -0.06 0.18 0.08 -0.55 8.28 7.93 2kd1A8 THR 94 HA -0.04 0.24 0.78 -0.75 4.39 4.61 2kd1A8 THR 94 HB -0.03 -0.00 0.15 -0.04 4.32 4.40 2kd1A8 THR 94 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 2kd1A8 LYS 95 H -0.06 0.12 -0.13 -0.55 8.42 7.79 2kd1A8 LYS 95 HA -0.04 0.10 0.56 -0.75 4.32 4.19 2kd1A8 LYS 95 HB2 -0.04 0.16 -0.24 -0.04 1.87 1.72 2kd1A8 LYS 95 HB3 -0.05 -0.03 -0.04 -0.04 1.79 1.63 2kd1A8 LYS 95 HG2 -0.05 -0.08 -0.46 -0.04 1.46 0.83 2kd1A8 LYS 95 HG3 -0.03 0.05 -0.05 -0.04 1.46 1.38 2kd1A8 LYS 95 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.48 2kd1A8 LYS 95 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.53 2kd1A8 LYS 95 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.93 2kd1A8 LYS 95 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2kd1A8 ASN 96 H -0.04 0.23 0.02 -0.55 8.53 8.20 2kd1A8 ASN 96 HA -0.07 0.13 0.68 -0.75 4.76 4.75 2kd1A8 ASN 96 HB2 -0.03 0.13 0.00 -0.04 2.88 2.94 2kd1A8 ASN 96 HB3 -0.02 0.03 0.18 -0.04 2.79 2.94 2kd1A8 ASN 96 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 2kd1A8 ASN 96 HD22 -0.01 0.08 0.12 -0.04 7.74 7.89 2kd1A8 VAL 97 H -0.09 0.41 0.12 -0.55 8.24 8.12 2kd1A8 VAL 97 HA -0.05 0.10 0.36 -0.75 4.13 3.79 2kd1A8 VAL 97 HB -0.06 -0.11 -0.17 -0.04 2.12 1.73 2kd1A8 VAL 97 HG13 -0.08 0.06 -0.02 -0.04 0.97 0.89 2kd1A8 VAL 97 HG23 -0.11 0.03 -0.25 -0.04 0.95 0.58 2kd1A8 ALA 98 H -0.06 0.03 -0.36 -0.55 8.40 7.45 2kd1A8 ALA 98 HA -0.02 0.17 0.59 -0.75 4.34 4.32 2kd1A8 ALA 98 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.31 2kd1A8 ALA 99 H -0.03 0.03 -0.23 -0.55 8.40 7.62 2kd1A8 ALA 99 HA -0.00 0.16 0.52 -0.75 4.34 4.27 2kd1A8 ALA 99 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 2kd1A8 LYS 100 H -0.02 0.09 -0.40 -0.55 8.42 7.54 2kd1A8 LYS 100 HA -0.01 0.11 0.49 -0.75 4.32 4.15 2kd1A8 LYS 100 HB2 -0.02 0.08 -0.01 -0.04 1.87 1.87 2kd1A8 LYS 100 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 2kd1A8 LYS 100 HG2 -0.02 0.16 0.01 -0.04 1.46 1.57 2kd1A8 LYS 100 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 2kd1A8 LYS 100 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2kd1A8 LYS 100 HD3 -0.01 0.04 -0.17 -0.04 1.68 1.49 2kd1A8 LYS 100 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2kd1A8 LYS 100 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2kd1A8 THR 101 H -0.00 0.09 -0.82 -0.55 8.28 7.00 2kd1A8 THR 101 HA 0.00 0.05 0.74 -0.75 4.39 4.43 2kd1A8 THR 101 HB 0.02 0.10 0.17 -0.04 4.32 4.57 2kd1A8 THR 101 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 2kd1A8 LYS 102 H 0.00 0.09 0.02 -0.55 8.42 7.98 2kd1A8 LYS 102 HA 0.00 0.11 0.50 -0.75 4.32 4.19 2kd1A8 LYS 102 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 2kd1A8 LYS 102 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 2kd1A8 LYS 102 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2kd1A8 LYS 102 HG3 -0.00 0.05 -0.54 -0.04 1.46 0.92 2kd1A8 LYS 102 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2kd1A8 LYS 102 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2kd1A8 LYS 102 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2kd1A8 LYS 102 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2kd1A8 LEU 103 H 0.00 0.09 0.09 -0.55 8.37 8.01 2kd1A8 LEU 103 HA 0.00 0.16 0.67 -0.75 4.35 4.43 2kd1A8 LEU 103 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 2kd1A8 LEU 103 HB3 0.00 -0.06 0.12 -0.04 1.64 1.67 2kd1A8 LEU 103 HG -0.00 0.06 -0.27 -0.04 1.64 1.39 2kd1A8 LEU 103 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2kd1A8 LEU 103 HD23 -0.00 -0.04 -0.03 -0.04 0.89 0.78 2kd1A8 PRO 104 HA -0.01 0.11 0.65 -0.51 4.44 4.69 2kd1A8 PRO 104 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.18 2kd1A8 PRO 104 HB3 -0.01 0.05 0.00 -0.04 2.02 2.03 2kd1A8 PRO 104 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.88 2kd1A8 PRO 104 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.03 2kd1A8 PRO 104 HD2 -0.01 0.00 0.20 -0.04 3.68 3.83 2kd1A8 PRO 104 HD3 0.00 0.37 0.14 -0.04 3.65 4.13 2kd1A8 LYS 105 H -0.01 0.19 0.07 -0.55 8.42 8.11 2kd1A8 LYS 105 HA -0.00 0.07 0.73 -0.75 4.32 4.36 2kd1A8 LYS 105 HB2 -0.00 0.04 0.18 -0.04 1.87 2.04 2kd1A8 LYS 105 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 2kd1A8 LYS 105 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2kd1A8 LYS 105 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 2kd1A8 LYS 105 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 2kd1A8 LYS 105 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 2kd1A8 LYS 105 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kd1A8 LYS 105 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2kd1A8 ALA 106 H -0.01 0.16 0.06 -0.55 8.40 8.06 2kd1A8 ALA 106 HA -0.01 0.20 0.64 -0.75 4.34 4.42 2kd1A8 ALA 106 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.46 2kd1A8 ASP 107 H 0.00 0.43 -0.40 -0.55 8.40 7.88 2kd1A8 ASP 107 HA 0.00 0.20 0.58 -0.75 4.63 4.66 2kd1A8 ASP 107 HB2 0.01 -0.11 0.12 -0.04 2.71 2.69 2kd1A8 ASP 107 HB3 0.00 -0.01 -0.14 -0.04 2.70 2.52 2kd1A8 LYS 108 H 0.01 0.12 0.12 -0.55 8.42 8.12 2kd1A8 LYS 108 HA 0.02 0.19 0.48 -0.75 4.32 4.26 2kd1A8 LYS 108 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 2kd1A8 LYS 108 HB3 0.01 0.13 -0.01 -0.04 1.79 1.88 2kd1A8 LYS 108 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.37 2kd1A8 LYS 108 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 2kd1A8 LYS 108 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2kd1A8 LYS 108 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2kd1A8 LYS 108 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2kd1A8 LYS 108 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 2kd1A8 GLU 109 H 0.02 0.10 0.03 -0.55 8.60 8.20 2kd1A8 GLU 109 HA 0.02 0.17 0.39 -0.75 4.29 4.12 2kd1A8 GLU 109 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 2kd1A8 GLU 109 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 2kd1A8 GLU 109 HG2 0.01 -0.19 0.08 -0.04 2.34 2.19 2kd1A8 GLU 109 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 2kd1A8 GLU 110 H 0.04 0.15 -0.85 -0.55 8.60 7.40 2kd1A8 GLU 110 HA 0.06 0.11 0.41 -0.75 4.29 4.12 2kd1A8 GLU 110 HB2 0.18 0.03 0.13 -0.04 2.09 2.39 2kd1A8 GLU 110 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 2kd1A8 GLU 110 HG2 0.07 -0.01 -0.16 -0.04 2.34 2.20 2kd1A8 GLU 110 HG3 0.13 0.03 -0.07 -0.04 2.34 2.38 2kd1A8 LEU 111 H 0.05 0.22 -0.98 -0.55 8.37 7.10 2kd1A8 LEU 111 HA 0.05 0.13 0.58 -0.75 4.35 4.36 2kd1A8 LEU 111 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 2kd1A8 LEU 111 HB3 0.03 -0.00 0.11 -0.04 1.64 1.74 2kd1A8 LEU 111 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 2kd1A8 LEU 111 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 2kd1A8 LEU 111 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2kd1A8 GLU 112 H 0.09 0.56 -0.44 -0.55 8.60 8.27 2kd1A8 GLU 112 HA 0.07 0.11 0.67 -0.75 4.29 4.38 2kd1A8 GLU 112 HB2 0.06 0.07 -0.25 -0.04 2.09 1.93 2kd1A8 GLU 112 HB3 0.09 0.02 -0.12 -0.04 1.99 1.94 2kd1A8 GLU 112 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 2kd1A8 GLU 112 HG3 0.08 0.04 -0.04 -0.04 2.34 2.38 2kd1A8 HIS 113 H 0.09 0.17 0.08 -0.55 8.41 8.21 2kd1A8 HIS 113 HA -0.01 0.10 0.17 -0.75 4.63 4.13 2kd1A8 HIS 113 HB2 -0.08 0.02 0.10 -0.04 3.26 3.27 2kd1A8 HIS 113 HB3 -0.25 0.00 0.06 -0.04 3.20 2.97 2kd1A8 HIS 113 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 2kd1A8 HIS 113 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 2kd1A8 HIS 114 H 0.05 0.03 -0.32 -0.55 8.41 7.62 2kd1A8 HIS 114 HA 0.06 0.15 0.64 -0.75 4.63 4.73 2kd1A8 HIS 114 HB2 0.05 -0.01 0.09 -0.04 3.26 3.36 2kd1A8 HIS 114 HB3 0.05 0.02 0.11 -0.04 3.20 3.34 2kd1A8 HIS 114 HD2 0.08 0.04 -0.03 -0.04 6.97 7.02 2kd1A8 HIS 114 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2kd1A8 HIS 115 H 0.12 0.41 -0.48 -0.55 8.41 7.93 2kd1A8 HIS 115 HA 0.07 0.04 0.43 -0.75 4.63 4.42 2kd1A8 HIS 115 HB2 0.01 0.17 0.10 -0.04 3.26 3.50 2kd1A8 HIS 115 HB3 0.02 -0.04 0.17 -0.04 3.20 3.31 2kd1A8 HIS 115 HD2 0.02 0.15 0.07 -0.04 6.97 7.16 2kd1A8 HIS 115 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 2kd1A8 HIS 116 H 0.03 0.28 0.23 -0.55 8.41 8.40 2kd1A8 HIS 116 HA -0.09 -0.02 0.47 -0.75 4.63 4.24 2kd1A8 HIS 116 HB2 -0.06 0.05 0.10 -0.04 3.26 3.31 2kd1A8 HIS 116 HB3 -0.10 -0.01 0.19 -0.04 3.20 3.24 2kd1A8 HIS 116 HD2 -0.10 -0.01 -0.05 -0.04 6.97 6.76 2kd1A8 HIS 116 HE1 -0.06 0.04 -0.04 -0.04 7.75 7.64 2kd1A8 HIS 117 H -0.27 0.22 0.28 -0.55 8.41 8.09 2kd1A8 HIS 117 HA -0.23 0.16 0.68 -0.75 4.63 4.48 2kd1A8 HIS 117 HB2 0.03 -0.00 0.02 -0.04 3.26 3.27 2kd1A8 HIS 117 HB3 0.20 0.05 0.03 -0.04 3.20 3.43 2kd1A8 HIS 117 HD2 0.11 0.31 0.17 -0.04 6.97 7.52 2kd1A8 HIS 117 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 2kd1A8 HIS 118 H -0.95 -0.01 0.02 -0.55 8.41 6.92 2kd1A8 HIS 118 HA -0.30 0.17 0.32 -0.75 4.63 4.07 2kd1A8 HIS 118 HB2 -0.03 -0.03 -0.08 -0.04 3.26 3.09 2kd1A8 HIS 118 HB3 -0.08 0.01 0.04 -0.04 3.20 3.12 2kd1A8 HIS 118 HD2 0.17 -0.06 -0.17 -0.04 6.97 6.87 2kd1A8 HIS 118 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69