============================================================================= 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 -0.093 3.369 -2.971 -99.200 -91.000 TYR 11 0.840 5.868 6.022 -3.256 -99.200 -91.000 TRP 15 1.040 8.310 2.270 -0.391 -99.200 -91.000 TRP6 15 1.020 7.698 0.042 0.105 -99.200 -91.000 PHE 16 1.000 10.315 -4.899 -4.922 -99.200 -91.000 HIS 21 0.900 20.052 -0.982 -3.099 -99.200 -91.000 TYR 34 0.840 2.416 -9.497 1.850 -99.200 -91.000 HIS 55 0.900 -9.612 6.459 -3.637 -99.200 -91.000 TYR 59 0.840 -6.154 -2.903 0.040 -99.200 -91.000 HIS 86 0.900 11.021 6.817 0.823 -99.200 -91.000 HIS 113 0.900 -1.812 -3.954 24.954 -99.200 -91.000 HIS 114 0.900 -7.402 -8.243 20.789 -99.200 -91.000 HIS 115 0.900 -6.847 -0.199 26.805 -99.200 -91.000 HIS 116 0.900 -4.802 -2.042 18.576 -99.200 -91.000 HIS 117 0.900 -6.044 3.497 24.929 -99.200 -91.000 HIS 118 0.900 1.469 2.274 27.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd1A6 MET 1 HA -0.01 -0.02 0.10 -0.75 4.52 3.84 2kd1A6 MET 1 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 2kd1A6 MET 1 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.01 2kd1A6 MET 1 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 2kd1A6 MET 1 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.50 2kd1A6 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2kd1A6 GLU 2 H -0.01 0.17 0.08 -0.55 8.60 8.28 2kd1A6 GLU 2 HA -0.01 0.07 0.32 -0.75 4.29 3.92 2kd1A6 GLU 2 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.09 2kd1A6 GLU 2 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 2kd1A6 GLU 2 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 2kd1A6 GLU 2 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2kd1A6 PRO 3 HA -0.00 0.06 0.43 -0.51 4.44 4.42 2kd1A6 PRO 3 HB2 0.00 -0.03 0.22 -0.04 2.28 2.43 2kd1A6 PRO 3 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2kd1A6 PRO 3 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2kd1A6 PRO 3 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2kd1A6 PRO 3 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 2kd1A6 PRO 3 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 2kd1A6 SER 4 H -0.00 0.35 0.27 -0.55 8.46 8.53 2kd1A6 SER 4 HA -0.01 0.08 0.68 -0.75 4.49 4.49 2kd1A6 SER 4 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.94 2kd1A6 SER 4 HB3 -0.02 0.16 0.12 -0.04 3.93 4.15 2kd1A6 LYS 5 H 0.01 0.39 0.11 -0.55 8.42 8.38 2kd1A6 LYS 5 HA 0.01 0.08 0.32 -0.75 4.32 3.98 2kd1A6 LYS 5 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 2kd1A6 LYS 5 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 2kd1A6 LYS 5 HG2 0.01 0.29 0.04 -0.04 1.46 1.77 2kd1A6 LYS 5 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2kd1A6 LYS 5 HD2 0.01 -0.05 -0.22 -0.04 1.69 1.39 2kd1A6 LYS 5 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 2kd1A6 LYS 5 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2kd1A6 LYS 5 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2kd1A6 LEU 6 H 0.02 0.07 -0.16 -0.55 8.37 7.75 2kd1A6 LEU 6 HA 0.06 0.04 0.43 -0.75 4.35 4.12 2kd1A6 LEU 6 HB2 0.05 0.03 0.08 -0.04 1.64 1.75 2kd1A6 LEU 6 HB3 0.02 -0.00 0.12 -0.04 1.64 1.74 2kd1A6 LEU 6 HG 0.14 0.08 -0.15 -0.04 1.64 1.67 2kd1A6 LEU 6 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 2kd1A6 LEU 6 HD23 0.17 0.00 -0.01 -0.04 0.89 1.00 2kd1A6 SER 7 H 0.06 0.18 0.25 -0.55 8.46 8.41 2kd1A6 SER 7 HA 0.07 -0.09 0.75 -0.75 4.49 4.46 2kd1A6 SER 7 HB2 0.06 -0.18 0.08 -0.04 3.95 3.87 2kd1A6 SER 7 HB3 0.06 0.24 0.02 -0.04 3.93 4.21 2kd1A6 TYR 8 H 0.17 0.62 0.29 -0.55 8.29 8.81 2kd1A6 TYR 8 HA 0.09 0.04 0.39 -0.75 4.56 4.32 2kd1A6 TYR 8 HB2 -0.00 0.00 -0.02 -0.04 3.06 3.00 2kd1A6 TYR 8 HB3 -0.00 0.31 0.12 -0.04 2.98 3.36 2kd1A6 TYR 8 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 2kd1A6 TYR 8 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.64 2kd1A6 GLY 9 H 0.08 0.63 0.10 -0.55 8.43 8.70 2kd1A6 GLY 9 HA2 -0.15 0.01 0.33 -0.51 4.01 3.69 2kd1A6 GLY 9 HA3 -0.02 0.13 0.27 -0.51 4.01 3.88 2kd1A6 GLU 10 H 0.05 0.13 -0.37 -0.55 8.60 7.87 2kd1A6 GLU 10 HA 0.03 0.09 0.45 -0.75 4.29 4.12 2kd1A6 GLU 10 HB2 0.08 0.08 0.07 -0.04 2.09 2.29 2kd1A6 GLU 10 HB3 0.06 0.03 0.05 -0.04 1.99 2.09 2kd1A6 GLU 10 HG2 0.05 -0.04 0.05 -0.04 2.34 2.35 2kd1A6 GLU 10 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 2kd1A6 TYR 11 H 0.16 0.47 -0.23 -0.55 8.29 8.14 2kd1A6 TYR 11 HA 0.08 0.03 0.47 -0.75 4.56 4.39 2kd1A6 TYR 11 HB2 0.07 0.03 0.04 -0.04 3.06 3.16 2kd1A6 TYR 11 HB3 0.03 0.17 0.17 -0.04 2.98 3.31 2kd1A6 TYR 11 HD2 0.07 0.01 -0.04 -0.04 7.15 7.16 2kd1A6 TYR 11 HE2 0.04 -0.00 -0.16 -0.04 6.85 6.68 2kd1A6 LEU 12 H -0.10 0.44 -0.27 -0.55 8.37 7.89 2kd1A6 LEU 12 HA -0.21 0.01 0.32 -0.75 4.35 3.72 2kd1A6 LEU 12 HB2 -0.18 0.16 0.10 -0.04 1.64 1.68 2kd1A6 LEU 12 HB3 -0.14 -0.05 0.00 -0.04 1.64 1.41 2kd1A6 LEU 12 HG -0.80 0.32 -0.02 -0.04 1.64 1.10 2kd1A6 LEU 12 HD13 -0.54 -0.04 -0.13 -0.04 0.93 0.18 2kd1A6 LEU 12 HD23 -0.61 -0.02 -0.05 -0.04 0.89 0.17 2kd1A6 GLU 13 H -0.00 0.32 -0.37 -0.55 8.60 8.00 2kd1A6 GLU 13 HA 0.09 0.05 0.48 -0.75 4.29 4.16 2kd1A6 GLU 13 HB2 0.04 0.14 0.12 -0.04 2.09 2.35 2kd1A6 GLU 13 HB3 0.05 -0.02 0.05 -0.04 1.99 2.02 2kd1A6 GLU 13 HG2 -0.00 0.33 0.18 -0.04 2.34 2.80 2kd1A6 GLU 13 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2kd1A6 SER 14 H 0.05 0.34 -0.19 -0.55 8.46 8.11 2kd1A6 SER 14 HA 0.06 0.06 0.40 -0.75 4.49 4.26 2kd1A6 SER 14 HB2 0.08 0.04 0.11 -0.04 3.95 4.15 2kd1A6 SER 14 HB3 0.09 0.07 0.17 -0.04 3.93 4.22 2kd1A6 TRP 15 H -0.00 0.71 0.05 -0.55 7.97 8.18 2kd1A6 TRP 15 HA -0.08 0.04 0.41 -0.75 4.62 4.24 2kd1A6 TRP 15 HB2 -0.93 0.04 0.07 -0.04 3.23 2.37 2kd1A6 TRP 15 HB3 -0.40 0.01 0.10 -0.04 3.23 2.91 2kd1A6 TRP 15 HD1 0.24 0.01 0.03 -0.04 7.22 7.46 2kd1A6 TRP 15 HE1 0.04 0.10 -0.06 -0.04 10.20 10.23 2kd1A6 TRP 15 HE3 -0.01 0.10 -0.09 -0.04 7.59 7.55 2kd1A6 TRP 15 HZ2 0.03 -0.01 -0.16 -0.04 7.44 7.27 2kd1A6 TRP 15 HZ3 0.09 -0.02 -0.08 -0.04 7.13 7.08 2kd1A6 TRP 15 HH2 0.06 -0.03 -0.04 -0.04 7.19 7.15 2kd1A6 PHE 16 H 0.33 0.42 -0.36 -0.55 8.34 8.18 2kd1A6 PHE 16 HA -0.33 -0.01 0.38 -0.75 4.62 3.91 2kd1A6 PHE 16 HB2 0.16 0.05 0.14 -0.04 3.15 3.45 2kd1A6 PHE 16 HB3 0.02 0.15 0.19 -0.04 3.06 3.37 2kd1A6 PHE 16 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.21 2kd1A6 PHE 16 HE2 -0.05 0.02 0.00 -0.04 7.38 7.31 2kd1A6 PHE 16 HZ -0.06 -0.05 -0.16 -0.04 7.32 7.01 2kd1A6 ASN 17 H 0.02 0.42 -0.26 -0.55 8.53 8.17 2kd1A6 ASN 17 HA -0.31 -0.01 0.30 -0.75 4.76 3.98 2kd1A6 ASN 17 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 2kd1A6 ASN 17 HB3 -0.01 0.10 0.20 -0.04 2.79 3.04 2kd1A6 ASN 17 HD21 -0.00 0.06 -0.11 -0.04 7.03 6.93 2kd1A6 ASN 17 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2kd1A6 THR 18 H -0.16 0.47 -0.25 -0.55 8.28 7.80 2kd1A6 THR 18 HA -0.01 0.04 0.55 -0.75 4.39 4.21 2kd1A6 THR 18 HB -0.25 0.16 0.16 -0.04 4.32 4.35 2kd1A6 THR 18 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.03 2kd1A6 LYS 19 H -0.52 0.39 -0.22 -0.55 8.42 7.52 2kd1A6 LYS 19 HA -0.43 0.02 0.21 -0.75 4.32 3.38 2kd1A6 LYS 19 HB2 -1.36 0.16 0.08 -0.04 1.87 0.71 2kd1A6 LYS 19 HB3 -0.84 0.01 0.07 -0.04 1.79 0.99 2kd1A6 LYS 19 HG2 -0.97 -0.03 -0.04 -0.04 1.46 0.38 2kd1A6 LYS 19 HG3 -0.42 -0.07 0.00 -0.04 1.46 0.93 2kd1A6 LYS 19 HD2 -0.36 -0.02 0.04 -0.04 1.69 1.31 2kd1A6 LYS 19 HD3 -0.62 0.03 -0.02 -0.04 1.68 1.03 2kd1A6 LYS 19 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.74 2kd1A6 LYS 19 HE3 -0.11 0.02 -0.03 -0.04 2.99 2.83 2kd1A6 ARG 20 H -0.55 0.47 -0.27 -0.55 8.46 7.56 2kd1A6 ARG 20 HA -0.40 -0.03 0.42 -0.75 4.34 3.58 2kd1A6 ARG 20 HB2 -0.52 0.18 0.05 -0.04 1.90 1.56 2kd1A6 ARG 20 HB3 -0.41 -0.05 -0.02 -0.04 1.80 1.27 2kd1A6 ARG 20 HG2 -0.68 -0.11 0.00 -0.04 1.67 0.84 2kd1A6 ARG 20 HG3 -1.10 0.29 0.02 -0.04 1.67 0.84 2kd1A6 ARG 20 HD2 -0.41 -0.07 -0.05 -0.04 3.22 2.65 2kd1A6 ARG 20 HD3 -0.38 0.14 0.11 -0.04 3.22 3.05 2kd1A6 HIS 21 H -0.27 0.35 -0.26 -0.55 8.41 7.68 2kd1A6 HIS 21 HA -0.12 0.02 0.35 -0.75 4.63 4.14 2kd1A6 HIS 21 HB2 -0.14 0.17 0.10 -0.04 3.26 3.35 2kd1A6 HIS 21 HB3 -0.10 -0.05 0.08 -0.04 3.20 3.09 2kd1A6 HIS 21 HD2 -0.14 0.13 0.17 -0.04 6.97 7.09 2kd1A6 HIS 21 HE1 -0.06 -0.04 0.01 -0.04 7.75 7.61 2kd1A6 SER 22 H -0.15 0.24 -0.53 -0.55 8.46 7.48 2kd1A6 SER 22 HA -0.06 0.09 0.70 -0.75 4.49 4.47 2kd1A6 SER 22 HB2 -0.17 0.12 0.10 -0.04 3.95 3.95 2kd1A6 SER 22 HB3 -0.09 -0.07 0.05 -0.04 3.93 3.77 2kd1A6 VAL 23 H -0.15 0.32 -0.01 -0.55 8.24 7.85 2kd1A6 VAL 23 HA -0.05 0.10 0.76 -0.75 4.13 4.18 2kd1A6 VAL 23 HB -0.04 -0.22 0.08 -0.04 2.12 1.90 2kd1A6 VAL 23 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 2kd1A6 VAL 23 HG23 -0.15 0.10 -0.09 -0.04 0.95 0.76 2kd1A6 GLY 24 H -0.03 0.03 0.15 -0.55 8.43 8.03 2kd1A6 GLY 24 HA2 -0.05 0.25 0.68 -0.51 4.01 4.39 2kd1A6 GLY 24 HA3 -0.03 -0.07 0.39 -0.51 4.01 3.80 2kd1A6 ILE 25 H -0.04 0.20 0.18 -0.55 8.25 8.05 2kd1A6 ILE 25 HA -0.05 0.19 0.52 -0.75 4.18 4.09 2kd1A6 ILE 25 HB -0.02 -0.06 0.15 -0.04 1.89 1.92 2kd1A6 ILE 25 HG12 -0.05 -0.01 0.11 -0.04 1.49 1.51 2kd1A6 ILE 25 HG13 -0.04 0.04 0.05 -0.04 1.21 1.23 2kd1A6 ILE 25 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 2kd1A6 ILE 25 HD13 -0.07 0.03 -0.00 -0.04 0.88 0.79 2kd1A6 GLN 26 H -0.02 0.11 0.02 -0.55 8.47 8.03 2kd1A6 GLN 26 HA -0.01 0.15 0.46 -0.75 4.36 4.22 2kd1A6 GLN 26 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 2kd1A6 GLN 26 HB3 -0.01 0.06 0.10 -0.04 2.02 2.12 2kd1A6 GLN 26 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.38 2kd1A6 GLN 26 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.31 2kd1A6 GLN 26 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.94 2kd1A6 GLN 26 HE22 -0.00 0.05 0.01 -0.04 7.69 7.70 2kd1A6 THR 27 H -0.01 0.00 -0.31 -0.55 8.28 7.41 2kd1A6 THR 27 HA 0.00 0.10 0.38 -0.75 4.39 4.12 2kd1A6 THR 27 HB -0.01 0.05 0.13 -0.04 4.32 4.45 2kd1A6 THR 27 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 2kd1A6 ALA 28 H 0.00 0.40 -0.37 -0.55 8.40 7.89 2kd1A6 ALA 28 HA 0.16 0.03 0.34 -0.75 4.34 4.12 2kd1A6 ALA 28 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 2kd1A6 LYS 29 H 0.05 0.39 -0.27 -0.55 8.42 8.03 2kd1A6 LYS 29 HA -0.01 0.03 0.39 -0.75 4.32 3.97 2kd1A6 LYS 29 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 2kd1A6 LYS 29 HB3 -0.02 0.21 0.18 -0.04 1.79 2.12 2kd1A6 LYS 29 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 2kd1A6 LYS 29 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 2kd1A6 LYS 29 HD2 -0.07 -0.01 -0.38 -0.04 1.69 1.19 2kd1A6 LYS 29 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 2kd1A6 LYS 29 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2kd1A6 LYS 29 HE3 -0.03 0.18 0.02 -0.04 2.99 3.12 2kd1A6 VAL 30 H -0.04 0.30 -0.42 -0.55 8.24 7.53 2kd1A6 VAL 30 HA -0.25 0.04 0.36 -0.75 4.13 3.53 2kd1A6 VAL 30 HB -0.07 0.16 0.19 -0.04 2.12 2.36 2kd1A6 VAL 30 HG13 -0.20 -0.01 -0.08 -0.04 0.97 0.63 2kd1A6 VAL 30 HG23 -0.04 0.09 0.03 -0.04 0.95 0.99 2kd1A6 LEU 31 H -0.03 0.53 -0.01 -0.55 8.37 8.31 2kd1A6 LEU 31 HA 0.07 0.03 0.34 -0.75 4.35 4.04 2kd1A6 LEU 31 HB2 0.23 0.08 0.11 -0.04 1.64 2.01 2kd1A6 LEU 31 HB3 0.32 -0.03 0.04 -0.04 1.64 1.93 2kd1A6 LEU 31 HG 0.09 0.27 0.07 -0.04 1.64 2.03 2kd1A6 LEU 31 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.96 2kd1A6 LEU 31 HD23 0.23 -0.02 -0.03 -0.04 0.89 1.02 2kd1A6 LYS 32 H -0.06 0.56 -0.18 -0.55 8.42 8.19 2kd1A6 LYS 32 HA -0.17 0.02 0.49 -0.75 4.32 3.90 2kd1A6 LYS 32 HB2 -1.02 0.10 0.10 -0.04 1.87 1.01 2kd1A6 LYS 32 HB3 -0.36 0.08 0.04 -0.04 1.79 1.51 2kd1A6 LYS 32 HG2 -0.33 -0.08 -0.02 -0.04 1.46 0.98 2kd1A6 LYS 32 HG3 -0.67 -0.01 0.05 -0.04 1.46 0.79 2kd1A6 LYS 32 HD2 -1.27 0.04 -0.03 -0.04 1.69 0.38 2kd1A6 LYS 32 HD3 -0.36 0.01 -0.04 -0.04 1.68 1.24 2kd1A6 LYS 32 HE2 -0.48 0.01 -0.00 -0.04 2.99 2.48 2kd1A6 LYS 32 HE3 -0.20 0.02 -0.02 -0.04 2.99 2.75 2kd1A6 GLY 33 H -0.19 0.39 -0.32 -0.55 8.43 7.76 2kd1A6 GLY 33 HA2 -0.09 -0.00 0.40 -0.51 4.01 3.81 2kd1A6 GLY 33 HA3 -0.16 0.14 0.31 -0.51 4.01 3.78 2kd1A6 TYR 34 H -0.19 0.35 -0.39 -0.55 8.29 7.51 2kd1A6 TYR 34 HA 0.03 0.05 0.50 -0.75 4.56 4.39 2kd1A6 TYR 34 HB2 0.05 0.26 0.17 -0.04 3.06 3.49 2kd1A6 TYR 34 HB3 0.05 -0.09 0.06 -0.04 2.98 2.97 2kd1A6 TYR 34 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 2kd1A6 TYR 34 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 2kd1A6 LEU 35 H 0.06 0.31 -0.24 -0.55 8.37 7.96 2kd1A6 LEU 35 HA 0.02 -0.03 0.34 -0.75 4.35 3.93 2kd1A6 LEU 35 HB2 -0.06 0.14 0.27 -0.04 1.64 1.94 2kd1A6 LEU 35 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.51 2kd1A6 LEU 35 HG 0.08 0.27 0.13 -0.04 1.64 2.08 2kd1A6 LEU 35 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 2kd1A6 LEU 35 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 2kd1A6 ASN 36 H -0.05 0.70 0.09 -0.55 8.53 8.73 2kd1A6 ASN 36 HA -0.03 -0.04 0.18 -0.75 4.76 4.11 2kd1A6 ASN 36 HB2 -0.04 0.01 0.03 -0.04 2.88 2.84 2kd1A6 ASN 36 HB3 -0.08 -0.02 0.08 -0.04 2.79 2.72 2kd1A6 ASN 36 HD21 -0.12 -0.04 -0.06 -0.04 7.03 6.77 2kd1A6 ASN 36 HD22 -0.11 -0.03 -0.17 -0.04 7.74 7.39 2kd1A6 SER 37 H 0.02 0.20 -0.46 -0.55 8.46 7.67 2kd1A6 SER 37 HA 0.02 0.10 0.56 -0.75 4.49 4.42 2kd1A6 SER 37 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2kd1A6 SER 37 HB3 0.06 0.11 0.13 -0.04 3.93 4.18 2kd1A6 ARG 38 H 0.09 0.32 -0.05 -0.55 8.46 8.27 2kd1A6 ARG 38 HA 0.10 0.14 0.66 -0.75 4.34 4.48 2kd1A6 ARG 38 HB2 0.20 0.17 0.22 -0.04 1.90 2.46 2kd1A6 ARG 38 HB3 0.24 -0.06 0.01 -0.04 1.80 1.95 2kd1A6 ARG 38 HG2 0.11 0.00 0.01 -0.04 1.67 1.75 2kd1A6 ARG 38 HG3 0.09 -0.06 0.01 -0.04 1.67 1.67 2kd1A6 ARG 38 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 2kd1A6 ARG 38 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2kd1A6 ILE 39 H 0.11 0.37 0.26 -0.55 8.25 8.44 2kd1A6 ILE 39 HA 0.06 0.02 0.36 -0.75 4.18 3.86 2kd1A6 ILE 39 HB -0.03 0.06 0.19 -0.04 1.89 2.06 2kd1A6 ILE 39 HG12 -0.06 -0.01 -0.03 -0.04 1.49 1.35 2kd1A6 ILE 39 HG13 -0.29 -0.01 -0.03 -0.04 1.21 0.84 2kd1A6 ILE 39 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 2kd1A6 ILE 39 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.85 2kd1A6 ILE 40 H 0.02 0.65 -0.03 -0.55 8.25 8.34 2kd1A6 ILE 40 HA -0.01 -0.16 0.21 -0.75 4.18 3.47 2kd1A6 ILE 40 HB -0.01 0.19 0.06 -0.04 1.89 2.09 2kd1A6 ILE 40 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 2kd1A6 ILE 40 HG13 -0.04 -0.09 -0.02 -0.04 1.21 1.02 2kd1A6 ILE 40 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2kd1A6 ILE 40 HD13 -0.08 -0.04 -0.24 -0.04 0.88 0.48 2kd1A6 PRO 41 HA 0.02 0.04 0.40 -0.51 4.44 4.38 2kd1A6 PRO 41 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2kd1A6 PRO 41 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 2kd1A6 PRO 41 HG2 0.06 0.12 -0.12 -0.04 2.03 2.05 2kd1A6 PRO 41 HG3 0.03 0.19 0.00 -0.04 2.03 2.21 2kd1A6 PRO 41 HD2 0.05 -0.07 -0.83 -0.04 3.68 2.79 2kd1A6 PRO 41 HD3 0.02 0.26 -0.10 -0.04 3.65 3.80 2kd1A6 SER 42 H 0.06 0.26 -0.54 -0.55 8.46 7.70 2kd1A6 SER 42 HA 0.03 0.17 0.83 -0.75 4.49 4.77 2kd1A6 SER 42 HB2 0.20 -0.03 0.25 -0.04 3.95 4.33 2kd1A6 SER 42 HB3 0.17 -0.06 0.06 -0.04 3.93 4.06 2kd1A6 LEU 43 H 0.04 0.45 0.27 -0.55 8.37 8.59 2kd1A6 LEU 43 HA -0.04 0.10 0.44 -0.75 4.35 4.09 2kd1A6 LEU 43 HB2 0.09 -0.00 -0.00 -0.04 1.64 1.68 2kd1A6 LEU 43 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 2kd1A6 LEU 43 HG -0.09 0.01 0.02 -0.04 1.64 1.54 2kd1A6 LEU 43 HD13 -0.45 -0.00 -0.05 -0.04 0.93 0.39 2kd1A6 LEU 43 HD23 -0.05 0.05 -0.15 -0.04 0.89 0.70 2kd1A6 GLY 44 H 0.05 0.46 -0.08 -0.55 8.43 8.31 2kd1A6 GLY 44 HA2 0.05 -0.07 0.27 -0.51 4.01 3.75 2kd1A6 GLY 44 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 2kd1A6 ASN 45 H 0.02 0.35 -0.13 -0.55 8.53 8.23 2kd1A6 ASN 45 HA 0.02 0.02 0.46 -0.75 4.76 4.51 2kd1A6 ASN 45 HB2 0.00 0.09 -0.06 -0.04 2.88 2.87 2kd1A6 ASN 45 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 2kd1A6 ASN 45 HD21 0.01 -0.07 -0.10 -0.04 7.03 6.83 2kd1A6 ASN 45 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 2kd1A6 ILE 46 H 0.02 0.06 -0.61 -0.55 8.25 7.17 2kd1A6 ILE 46 HA 0.00 0.04 0.57 -0.75 4.18 4.04 2kd1A6 ILE 46 HB -0.02 0.17 0.07 -0.04 1.89 2.07 2kd1A6 ILE 46 HG12 -0.15 -0.02 0.00 -0.04 1.49 1.28 2kd1A6 ILE 46 HG13 -0.09 0.11 0.06 -0.04 1.21 1.26 2kd1A6 ILE 46 HG23 0.05 0.02 -0.15 -0.04 0.93 0.82 2kd1A6 ILE 46 HD13 -0.56 -0.03 -0.01 -0.04 0.88 0.23 2kd1A6 LYS 47 H 0.04 0.14 0.15 -0.55 8.42 8.19 2kd1A6 LYS 47 HA 0.05 -0.02 0.61 -0.75 4.32 4.21 2kd1A6 LYS 47 HB2 0.03 -0.06 0.13 -0.04 1.87 1.92 2kd1A6 LYS 47 HB3 0.02 0.11 0.06 -0.04 1.79 1.94 2kd1A6 LYS 47 HG2 0.03 0.00 0.11 -0.04 1.46 1.56 2kd1A6 LYS 47 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 2kd1A6 LYS 47 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.58 2kd1A6 LYS 47 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2kd1A6 LYS 47 HE2 0.03 -0.01 -0.26 -0.04 2.99 2.70 2kd1A6 LYS 47 HE3 0.03 0.06 -0.15 -0.04 2.99 2.89 2kd1A6 LEU 48 H 0.05 0.31 0.29 -0.55 8.37 8.47 2kd1A6 LEU 48 HA 0.01 0.03 0.28 -0.75 4.35 3.92 2kd1A6 LEU 48 HB2 0.08 -0.02 -0.21 -0.04 1.64 1.44 2kd1A6 LEU 48 HB3 -0.02 0.15 0.10 -0.04 1.64 1.84 2kd1A6 LEU 48 HG -0.13 0.04 -0.26 -0.04 1.64 1.25 2kd1A6 LEU 48 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2kd1A6 LEU 48 HD23 -0.28 0.00 -0.10 -0.04 0.89 0.47 2kd1A6 ALA 49 H -0.02 0.13 -0.16 -0.55 8.40 7.81 2kd1A6 ALA 49 HA -0.06 0.13 0.51 -0.75 4.34 4.17 2kd1A6 ALA 49 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2kd1A6 LYS 50 H -0.01 0.12 -0.37 -0.55 8.42 7.60 2kd1A6 LYS 50 HA -0.02 0.12 0.53 -0.75 4.32 4.19 2kd1A6 LYS 50 HB2 0.06 0.02 0.10 -0.04 1.87 2.00 2kd1A6 LYS 50 HB3 0.08 -0.03 0.13 -0.04 1.79 1.93 2kd1A6 LYS 50 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2kd1A6 LYS 50 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 2kd1A6 LYS 50 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 2kd1A6 LYS 50 HD3 -0.01 0.06 -0.09 -0.04 1.68 1.60 2kd1A6 LYS 50 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2kd1A6 LYS 50 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2kd1A6 LEU 51 H -0.04 0.25 -0.51 -0.55 8.37 7.52 2kd1A6 LEU 51 HA 0.18 -0.02 0.55 -0.75 4.35 4.30 2kd1A6 LEU 51 HB2 -0.18 0.31 0.16 -0.04 1.64 1.88 2kd1A6 LEU 51 HB3 -0.18 -0.12 0.04 -0.04 1.64 1.34 2kd1A6 LEU 51 HG -0.15 -0.05 -0.02 -0.04 1.64 1.38 2kd1A6 LEU 51 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 2kd1A6 LEU 51 HD23 -0.93 -0.03 -0.03 -0.04 0.89 -0.13 2kd1A6 THR 52 H -0.42 0.29 0.30 -0.55 8.28 7.90 2kd1A6 THR 52 HA -0.14 0.24 0.75 -0.75 4.39 4.49 2kd1A6 THR 52 HB -0.25 0.19 0.10 -0.04 4.32 4.33 2kd1A6 THR 52 HG23 -0.66 -0.05 0.07 -0.04 1.22 0.54 2kd1A6 SER 53 H -0.10 0.24 0.16 -0.55 8.46 8.22 2kd1A6 SER 53 HA -0.05 0.15 0.41 -0.75 4.49 4.24 2kd1A6 SER 53 HB2 -0.05 0.05 0.15 -0.04 3.95 4.05 2kd1A6 SER 53 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 2kd1A6 LEU 54 H -0.09 0.08 -0.19 -0.55 8.37 7.63 2kd1A6 LEU 54 HA -0.00 0.13 0.50 -0.75 4.35 4.22 2kd1A6 LEU 54 HB2 -0.04 0.04 0.09 -0.04 1.64 1.69 2kd1A6 LEU 54 HB3 -0.10 -0.01 0.05 -0.04 1.64 1.54 2kd1A6 LEU 54 HG 0.05 0.01 -0.16 -0.04 1.64 1.49 2kd1A6 LEU 54 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 2kd1A6 LEU 54 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2kd1A6 HIS 55 H -0.07 0.17 -0.32 -0.55 8.41 7.65 2kd1A6 HIS 55 HA 0.01 0.08 0.42 -0.75 4.63 4.38 2kd1A6 HIS 55 HB2 -0.06 0.21 0.14 -0.04 3.26 3.52 2kd1A6 HIS 55 HB3 -0.04 0.01 -0.01 -0.04 3.20 3.12 2kd1A6 HIS 55 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.82 2kd1A6 HIS 55 HE1 -0.02 0.05 0.02 -0.04 7.75 7.75 2kd1A6 MET 56 H 0.04 0.27 -0.28 -0.55 8.47 7.94 2kd1A6 MET 56 HA 0.04 0.04 0.41 -0.75 4.52 4.25 2kd1A6 MET 56 HB2 0.00 0.20 0.12 -0.04 2.15 2.43 2kd1A6 MET 56 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 2kd1A6 MET 56 HG2 -0.05 0.06 -0.07 -0.04 2.63 2.53 2kd1A6 MET 56 HG3 -0.05 0.23 -0.23 -0.04 2.56 2.46 2kd1A6 MET 56 HE3 -0.14 -0.01 -0.19 -0.04 2.10 1.71 2kd1A6 GLN 57 H 0.04 0.37 -0.25 -0.55 8.47 8.08 2kd1A6 GLN 57 HA 0.04 0.06 0.37 -0.75 4.36 4.07 2kd1A6 GLN 57 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 2kd1A6 GLN 57 HB3 0.02 0.10 0.20 -0.04 2.02 2.30 2kd1A6 GLN 57 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 2kd1A6 GLN 57 HG3 0.02 -0.01 -0.17 -0.04 2.39 2.19 2kd1A6 GLN 57 HE21 0.01 -0.09 0.06 -0.04 6.97 6.92 2kd1A6 GLN 57 HE22 0.01 0.03 -0.00 -0.04 7.69 7.68 2kd1A6 ASN 58 H 0.07 0.54 -0.11 -0.55 8.53 8.49 2kd1A6 ASN 58 HA 0.03 0.03 0.37 -0.75 4.76 4.44 2kd1A6 ASN 58 HB2 0.08 0.06 0.10 -0.04 2.88 3.09 2kd1A6 ASN 58 HB3 0.05 -0.01 0.03 -0.04 2.79 2.82 2kd1A6 ASN 58 HD21 0.13 -0.02 -0.07 -0.04 7.03 7.02 2kd1A6 ASN 58 HD22 0.09 -0.07 -0.10 -0.04 7.74 7.62 2kd1A6 TYR 59 H 0.17 0.42 -0.33 -0.55 8.29 7.99 2kd1A6 TYR 59 HA -0.00 0.05 0.49 -0.75 4.56 4.34 2kd1A6 TYR 59 HB2 0.00 0.04 0.11 -0.04 3.06 3.17 2kd1A6 TYR 59 HB3 0.00 0.20 0.18 -0.04 2.98 3.32 2kd1A6 TYR 59 HD2 0.00 0.05 -0.05 -0.04 7.15 7.11 2kd1A6 TYR 59 HE2 0.00 0.05 -0.26 -0.04 6.85 6.61 2kd1A6 VAL 60 H 0.12 0.52 -0.14 -0.55 8.24 8.18 2kd1A6 VAL 60 HA -0.09 -0.01 0.39 -0.75 4.13 3.66 2kd1A6 VAL 60 HB 0.03 0.13 0.20 -0.04 2.12 2.43 2kd1A6 VAL 60 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 2kd1A6 VAL 60 HG23 0.09 0.06 0.04 -0.04 0.95 1.09 2kd1A6 ASN 61 H -0.01 0.49 -0.24 -0.55 8.53 8.23 2kd1A6 ASN 61 HA -0.02 0.03 0.45 -0.75 4.76 4.46 2kd1A6 ASN 61 HB2 -0.00 0.14 0.15 -0.04 2.88 3.13 2kd1A6 ASN 61 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 2kd1A6 ASN 61 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2kd1A6 ASN 61 HD22 0.01 -0.06 -0.13 -0.04 7.74 7.53 2kd1A6 SER 62 H -0.07 0.42 -0.30 -0.55 8.46 7.96 2kd1A6 SER 62 HA -0.05 0.03 0.48 -0.75 4.49 4.19 2kd1A6 SER 62 HB2 -0.17 0.18 0.18 -0.04 3.95 4.10 2kd1A6 SER 62 HB3 -0.08 -0.05 0.08 -0.04 3.93 3.84 2kd1A6 LEU 63 H -0.19 0.39 -0.24 -0.55 8.37 7.78 2kd1A6 LEU 63 HA -0.15 0.03 0.45 -0.75 4.35 3.92 2kd1A6 LEU 63 HB2 -0.12 0.19 0.15 -0.04 1.64 1.81 2kd1A6 LEU 63 HB3 -0.13 -0.09 -0.00 -0.04 1.64 1.38 2kd1A6 LEU 63 HG -0.49 0.32 0.00 -0.04 1.64 1.43 2kd1A6 LEU 63 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.69 2kd1A6 LEU 63 HD23 -0.57 -0.03 -0.07 -0.04 0.89 0.17 2kd1A6 ARG 64 H -0.07 0.48 -0.15 -0.55 8.46 8.17 2kd1A6 ARG 64 HA -0.03 0.06 0.43 -0.75 4.34 4.05 2kd1A6 ARG 64 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.90 2kd1A6 ARG 64 HB3 -0.03 0.11 0.12 -0.04 1.80 1.96 2kd1A6 ARG 64 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.53 2kd1A6 ARG 64 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 2kd1A6 ARG 64 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2kd1A6 ARG 64 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 2kd1A6 ASP 65 H -0.05 0.25 -0.38 -0.55 8.40 7.68 2kd1A6 ASP 65 HA -0.02 0.04 0.43 -0.75 4.63 4.33 2kd1A6 ASP 65 HB2 -0.03 0.13 0.15 -0.04 2.71 2.91 2kd1A6 ASP 65 HB3 -0.04 0.07 0.20 -0.04 2.70 2.90 2kd1A6 GLU 66 H -0.05 0.45 -0.19 -0.55 8.60 8.26 2kd1A6 GLU 66 HA -0.02 0.09 0.61 -0.75 4.29 4.21 2kd1A6 GLU 66 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 2kd1A6 GLU 66 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 2kd1A6 GLU 66 HG2 -0.05 0.26 0.10 -0.04 2.34 2.61 2kd1A6 GLU 66 HG3 -0.04 -0.06 0.03 -0.04 2.34 2.24 2kd1A6 GLY 67 H -0.03 0.11 -0.80 -0.55 8.43 7.17 2kd1A6 GLY 67 HA2 -0.02 0.10 0.29 -0.51 4.01 3.87 2kd1A6 GLY 67 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 2kd1A6 LEU 68 H -0.03 0.40 -0.10 -0.55 8.37 8.09 2kd1A6 LEU 68 HA -0.02 0.00 0.30 -0.75 4.35 3.88 2kd1A6 LEU 68 HB2 -0.05 0.03 0.01 -0.04 1.64 1.58 2kd1A6 LEU 68 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.46 2kd1A6 LEU 68 HG -0.04 0.08 0.03 -0.04 1.64 1.67 2kd1A6 LEU 68 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 2kd1A6 LEU 68 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2kd1A6 LYS 69 H -0.01 0.08 0.18 -0.55 8.42 8.12 2kd1A6 LYS 69 HA -0.00 0.17 0.51 -0.75 4.32 4.25 2kd1A6 LYS 69 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 2kd1A6 LYS 69 HB3 0.00 0.15 0.15 -0.04 1.79 2.05 2kd1A6 LYS 69 HG2 -0.00 0.00 0.19 -0.04 1.46 1.61 2kd1A6 LYS 69 HG3 0.00 -0.29 0.03 -0.04 1.46 1.16 2kd1A6 LYS 69 HD2 0.01 0.10 0.06 -0.04 1.69 1.82 2kd1A6 LYS 69 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 2kd1A6 LYS 69 HE2 0.01 0.05 0.04 -0.04 2.99 3.05 2kd1A6 LYS 69 HE3 0.02 0.06 0.02 -0.04 2.99 3.04 2kd1A6 ARG 70 H -0.00 0.24 0.16 -0.55 8.46 8.31 2kd1A6 ARG 70 HA -0.01 0.09 0.30 -0.75 4.34 3.96 2kd1A6 ARG 70 HB2 0.00 0.10 0.07 -0.04 1.90 2.03 2kd1A6 ARG 70 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2kd1A6 ARG 70 HG2 0.01 0.00 0.00 -0.04 1.67 1.65 2kd1A6 ARG 70 HG3 0.01 -0.02 -0.28 -0.04 1.67 1.33 2kd1A6 ARG 70 HD2 0.03 0.08 -0.24 -0.04 3.22 3.05 2kd1A6 ARG 70 HD3 0.03 -0.13 -0.09 -0.04 3.22 2.98 2kd1A6 GLY 71 H -0.00 0.08 -0.33 -0.55 8.43 7.63 2kd1A6 GLY 71 HA2 -0.00 0.13 0.57 -0.51 4.01 4.20 2kd1A6 GLY 71 HA3 0.00 0.07 0.24 -0.51 4.01 3.81 2kd1A6 THR 72 H -0.02 0.19 -0.09 -0.55 8.28 7.81 2kd1A6 THR 72 HA -0.10 0.07 0.43 -0.75 4.39 4.03 2kd1A6 THR 72 HB -0.03 0.09 0.11 -0.04 4.32 4.45 2kd1A6 THR 72 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 2kd1A6 ILE 73 H -0.04 0.49 -0.14 -0.55 8.25 8.01 2kd1A6 ILE 73 HA -0.05 0.03 0.26 -0.75 4.18 3.66 2kd1A6 ILE 73 HB -0.02 -0.02 0.02 -0.04 1.89 1.83 2kd1A6 ILE 73 HG12 -0.07 -0.04 -0.11 -0.04 1.49 1.23 2kd1A6 ILE 73 HG13 -0.04 0.09 -0.30 -0.04 1.21 0.91 2kd1A6 ILE 73 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.78 2kd1A6 ILE 73 HD13 -0.03 0.02 -0.27 -0.04 0.88 0.55 2kd1A6 GLU 74 H -0.04 0.38 -0.45 -0.55 8.60 7.95 2kd1A6 GLU 74 HA -0.01 0.02 0.37 -0.75 4.29 3.91 2kd1A6 GLU 74 HB2 -0.01 0.16 0.19 -0.04 2.09 2.40 2kd1A6 GLU 74 HB3 -0.02 0.13 0.22 -0.04 1.99 2.28 2kd1A6 GLU 74 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.12 2kd1A6 GLU 74 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2kd1A6 LYS 75 H -0.10 0.41 -0.17 -0.55 8.42 8.00 2kd1A6 LYS 75 HA -0.04 0.02 0.19 -0.75 4.32 3.74 2kd1A6 LYS 75 HB2 -0.36 0.09 0.15 -0.04 1.87 1.70 2kd1A6 LYS 75 HB3 -0.14 -0.04 0.02 -0.04 1.79 1.59 2kd1A6 LYS 75 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2kd1A6 LYS 75 HG3 -0.03 0.16 0.10 -0.04 1.46 1.65 2kd1A6 LYS 75 HD2 0.16 -0.03 -0.02 -0.04 1.69 1.77 2kd1A6 LYS 75 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.68 2kd1A6 LYS 75 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2kd1A6 LYS 75 HE3 0.14 -0.03 -0.05 -0.04 2.99 3.01 2kd1A6 ILE 76 H -0.25 0.57 -0.11 -0.55 8.25 7.92 2kd1A6 ILE 76 HA -0.13 0.02 0.46 -0.75 4.18 3.77 2kd1A6 ILE 76 HB 0.09 -0.04 0.03 -0.04 1.89 1.92 2kd1A6 ILE 76 HG12 -0.05 0.14 0.12 -0.04 1.49 1.66 2kd1A6 ILE 76 HG13 0.16 0.01 -0.10 -0.04 1.21 1.23 2kd1A6 ILE 76 HG23 -0.27 0.05 0.04 -0.04 0.93 0.71 2kd1A6 ILE 76 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2kd1A6 ILE 77 H -0.01 0.49 -0.19 -0.55 8.25 8.00 2kd1A6 ILE 77 HA 0.03 -0.02 0.48 -0.75 4.18 3.91 2kd1A6 ILE 77 HB 0.01 0.21 0.16 -0.04 1.89 2.23 2kd1A6 ILE 77 HG12 0.09 0.09 0.07 -0.04 1.49 1.71 2kd1A6 ILE 77 HG13 0.05 0.01 -0.04 -0.04 1.21 1.19 2kd1A6 ILE 77 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2kd1A6 ILE 77 HD13 0.17 -0.03 -0.03 -0.04 0.88 0.94 2kd1A6 LYS 78 H -0.00 0.47 -0.17 -0.55 8.42 8.16 2kd1A6 LYS 78 HA 0.03 0.02 0.39 -0.75 4.32 4.01 2kd1A6 LYS 78 HB2 0.05 0.15 0.13 -0.04 1.87 2.15 2kd1A6 LYS 78 HB3 0.06 -0.05 0.01 -0.04 1.79 1.77 2kd1A6 LYS 78 HG2 0.01 0.39 -0.05 -0.04 1.46 1.76 2kd1A6 LYS 78 HG3 0.03 -0.06 -0.07 -0.04 1.46 1.33 2kd1A6 LYS 78 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2kd1A6 LYS 78 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2kd1A6 LYS 78 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2kd1A6 LYS 78 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2kd1A6 VAL 79 H 0.04 0.48 -0.20 -0.55 8.24 8.01 2kd1A6 VAL 79 HA 0.13 0.03 0.43 -0.75 4.13 3.96 2kd1A6 VAL 79 HB 0.08 0.12 0.14 -0.04 2.12 2.42 2kd1A6 VAL 79 HG13 0.13 0.00 -0.04 -0.04 0.97 1.02 2kd1A6 VAL 79 HG23 0.29 0.10 0.08 -0.04 0.95 1.38 2kd1A6 ILE 80 H -0.02 0.49 -0.17 -0.55 8.25 8.00 2kd1A6 ILE 80 HA -0.02 -0.00 0.39 -0.75 4.18 3.79 2kd1A6 ILE 80 HB -0.04 0.17 0.19 -0.04 1.89 2.16 2kd1A6 ILE 80 HG12 -0.04 -0.09 0.01 -0.04 1.49 1.33 2kd1A6 ILE 80 HG13 -0.05 0.33 0.10 -0.04 1.21 1.55 2kd1A6 ILE 80 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.65 2kd1A6 ILE 80 HD13 -0.36 -0.02 -0.07 -0.04 0.88 0.39 2kd1A6 ARG 81 H -0.02 0.70 -0.12 -0.55 8.46 8.47 2kd1A6 ARG 81 HA -0.02 -0.11 0.33 -0.75 4.34 3.78 2kd1A6 ARG 81 HB2 0.02 0.12 0.14 -0.04 1.90 2.14 2kd1A6 ARG 81 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.67 2kd1A6 ARG 81 HG2 -0.02 -0.16 -0.19 -0.04 1.67 1.27 2kd1A6 ARG 81 HG3 -0.01 0.22 0.07 -0.04 1.67 1.91 2kd1A6 ARG 81 HD2 -0.01 0.20 -0.01 -0.04 3.22 3.36 2kd1A6 ARG 81 HD3 0.00 -0.06 -0.10 -0.04 3.22 3.02 2kd1A6 ASN 82 H 0.02 0.56 -0.21 -0.55 8.53 8.35 2kd1A6 ASN 82 HA 0.12 0.01 0.28 -0.75 4.76 4.41 2kd1A6 ASN 82 HB2 0.15 0.09 0.11 -0.04 2.88 3.19 2kd1A6 ASN 82 HB3 0.21 0.06 0.11 -0.04 2.79 3.14 2kd1A6 ASN 82 HD21 0.19 -0.04 0.09 -0.04 7.03 7.22 2kd1A6 ASN 82 HD22 0.21 0.01 0.01 -0.04 7.74 7.93 2kd1A6 SER 83 H -0.28 0.52 -0.24 -0.55 8.46 7.92 2kd1A6 SER 83 HA -1.07 0.05 0.54 -0.75 4.49 3.25 2kd1A6 SER 83 HB2 -0.25 0.12 0.18 -0.04 3.95 3.95 2kd1A6 SER 83 HB3 -0.48 -0.07 -0.00 -0.04 3.93 3.33 2kd1A6 LEU 84 H -0.03 0.62 -0.07 -0.55 8.37 8.34 2kd1A6 LEU 84 HA -0.00 0.02 0.33 -0.75 4.35 3.94 2kd1A6 LEU 84 HB2 -0.04 0.11 0.14 -0.04 1.64 1.81 2kd1A6 LEU 84 HB3 -0.07 -0.12 0.08 -0.04 1.64 1.49 2kd1A6 LEU 84 HG -0.07 0.18 0.07 -0.04 1.64 1.78 2kd1A6 LEU 84 HD13 -0.23 -0.06 0.01 -0.04 0.93 0.62 2kd1A6 LEU 84 HD23 -0.21 0.01 -0.01 -0.04 0.89 0.64 2kd1A6 GLU 85 H 0.06 0.47 -0.29 -0.55 8.60 8.29 2kd1A6 GLU 85 HA 0.06 0.03 0.58 -0.75 4.29 4.20 2kd1A6 GLU 85 HB2 0.16 0.19 0.14 -0.04 2.09 2.54 2kd1A6 GLU 85 HB3 0.12 -0.02 0.00 -0.04 1.99 2.05 2kd1A6 GLU 85 HG2 0.06 0.29 -0.07 -0.04 2.34 2.57 2kd1A6 GLU 85 HG3 0.08 -0.02 -0.05 -0.04 2.34 2.30 2kd1A6 HIS 86 H 0.30 0.43 -0.19 -0.55 8.41 8.40 2kd1A6 HIS 86 HA 0.17 0.04 0.42 -0.75 4.63 4.51 2kd1A6 HIS 86 HB2 0.40 0.05 0.14 -0.04 3.26 3.81 2kd1A6 HIS 86 HB3 0.56 0.12 0.16 -0.04 3.20 4.00 2kd1A6 HIS 86 HD2 0.60 -0.02 -0.03 -0.04 6.97 7.47 2kd1A6 HIS 86 HE1 0.09 0.02 -0.01 -0.04 7.75 7.80 2kd1A6 ALA 87 H 0.13 0.33 -0.27 -0.55 8.40 8.05 2kd1A6 ALA 87 HA -0.21 0.06 0.54 -0.75 4.34 3.98 2kd1A6 ALA 87 HB3 -0.36 0.03 -0.00 -0.04 1.41 1.04 2kd1A6 ILE 88 H -0.01 0.37 -0.29 -0.55 8.25 7.76 2kd1A6 ILE 88 HA -0.04 0.42 0.60 -0.75 4.18 4.40 2kd1A6 ILE 88 HB 0.01 0.14 0.14 -0.04 1.89 2.14 2kd1A6 ILE 88 HG12 -0.03 -0.06 -0.45 -0.04 1.49 0.90 2kd1A6 ILE 88 HG13 -0.02 0.27 0.00 -0.04 1.21 1.42 2kd1A6 ILE 88 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.80 2kd1A6 ILE 88 HD13 -0.01 -0.07 -0.01 -0.04 0.88 0.75 2kd1A6 ASP 89 H 0.02 0.40 -0.11 -0.55 8.40 8.16 2kd1A6 ASP 89 HA 0.02 0.04 0.36 -0.75 4.63 4.29 2kd1A6 ASP 89 HB2 0.10 0.01 0.11 -0.04 2.71 2.88 2kd1A6 ASP 89 HB3 0.02 0.06 0.21 -0.04 2.70 2.95 2kd1A6 LEU 90 H -0.13 0.38 -0.28 -0.55 8.37 7.81 2kd1A6 LEU 90 HA -0.05 0.10 0.55 -0.75 4.35 4.19 2kd1A6 LEU 90 HB2 -0.11 -0.02 0.10 -0.04 1.64 1.56 2kd1A6 LEU 90 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.63 2kd1A6 LEU 90 HG -0.59 0.18 0.07 -0.04 1.64 1.25 2kd1A6 LEU 90 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.90 2kd1A6 LEU 90 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 2kd1A6 GLU 91 H -0.05 0.20 -0.79 -0.55 8.60 7.41 2kd1A6 GLU 91 HA -0.04 0.22 0.27 -0.75 4.29 3.99 2kd1A6 GLU 91 HB2 -0.02 0.09 -0.13 -0.04 2.09 1.98 2kd1A6 GLU 91 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.93 2kd1A6 GLU 91 HG2 -0.02 0.08 0.00 -0.04 2.34 2.36 2kd1A6 GLU 91 HG3 -0.02 0.10 -0.29 -0.04 2.34 2.09 2kd1A6 LEU 92 H -0.08 0.31 -0.25 -0.55 8.37 7.80 2kd1A6 LEU 92 HA -0.06 0.06 0.51 -0.75 4.35 4.11 2kd1A6 LEU 92 HB2 -0.20 -0.00 0.06 -0.04 1.64 1.45 2kd1A6 LEU 92 HB3 -0.14 -0.10 0.01 -0.04 1.64 1.38 2kd1A6 LEU 92 HG -0.08 0.08 -0.14 -0.04 1.64 1.45 2kd1A6 LEU 92 HD13 -0.16 -0.03 0.00 -0.04 0.93 0.69 2kd1A6 LEU 92 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 2kd1A6 ILE 93 H -0.09 0.42 -0.09 -0.55 8.25 7.94 2kd1A6 ILE 93 HA -0.06 0.14 0.49 -0.75 4.18 3.99 2kd1A6 ILE 93 HB -0.07 0.08 0.08 -0.04 1.89 1.94 2kd1A6 ILE 93 HG12 -0.13 -0.11 -0.34 -0.04 1.49 0.88 2kd1A6 ILE 93 HG13 -0.07 -0.01 -0.43 -0.04 1.21 0.65 2kd1A6 ILE 93 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.63 2kd1A6 ILE 93 HD13 -0.10 0.06 -0.07 -0.04 0.88 0.73 2kd1A6 THR 94 H -0.04 0.15 0.11 -0.55 8.28 7.95 2kd1A6 THR 94 HA -0.03 0.19 0.67 -0.75 4.39 4.47 2kd1A6 THR 94 HB -0.02 0.00 0.07 -0.04 4.32 4.32 2kd1A6 THR 94 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2kd1A6 LYS 95 H -0.04 0.12 0.04 -0.55 8.42 7.99 2kd1A6 LYS 95 HA -0.03 0.15 0.70 -0.75 4.32 4.39 2kd1A6 LYS 95 HB2 -0.03 0.07 -0.17 -0.04 1.87 1.70 2kd1A6 LYS 95 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.66 2kd1A6 LYS 95 HG2 -0.04 0.12 -0.10 -0.04 1.46 1.41 2kd1A6 LYS 95 HG3 -0.03 0.00 0.08 -0.04 1.46 1.47 2kd1A6 LYS 95 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.51 2kd1A6 LYS 95 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2kd1A6 LYS 95 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 2kd1A6 LYS 95 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2kd1A6 ASN 96 H -0.03 0.18 0.14 -0.55 8.53 8.27 2kd1A6 ASN 96 HA -0.08 0.27 0.92 -0.75 4.76 5.11 2kd1A6 ASN 96 HB2 -0.06 -0.16 0.09 -0.04 2.88 2.71 2kd1A6 ASN 96 HB3 -0.05 0.24 -0.05 -0.04 2.79 2.89 2kd1A6 ASN 96 HD21 -0.00 0.11 -0.51 -0.04 7.03 6.59 2kd1A6 ASN 96 HD22 0.00 0.04 -0.07 -0.04 7.74 7.67 2kd1A6 VAL 97 H -0.09 0.26 0.13 -0.55 8.24 7.99 2kd1A6 VAL 97 HA -0.06 0.20 0.69 -0.75 4.13 4.22 2kd1A6 VAL 97 HB -0.07 -0.11 -0.07 -0.04 2.12 1.82 2kd1A6 VAL 97 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 2kd1A6 VAL 97 HG23 -0.11 0.02 -0.30 -0.04 0.95 0.52 2kd1A6 ALA 98 H -0.07 0.06 -0.09 -0.55 8.40 7.76 2kd1A6 ALA 98 HA -0.05 0.18 0.53 -0.75 4.34 4.25 2kd1A6 ALA 98 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 2kd1A6 ALA 99 H -0.03 0.01 -0.18 -0.55 8.40 7.64 2kd1A6 ALA 99 HA -0.02 0.20 0.53 -0.75 4.34 4.29 2kd1A6 ALA 99 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 2kd1A6 LYS 100 H -0.03 -0.00 -0.78 -0.55 8.42 7.05 2kd1A6 LYS 100 HA -0.03 0.13 0.60 -0.75 4.32 4.27 2kd1A6 LYS 100 HB2 -0.03 0.23 0.03 -0.04 1.87 2.05 2kd1A6 LYS 100 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 2kd1A6 LYS 100 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.33 2kd1A6 LYS 100 HG3 -0.04 -0.07 0.06 -0.04 1.46 1.37 2kd1A6 LYS 100 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2kd1A6 LYS 100 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 2kd1A6 LYS 100 HE2 -0.02 0.10 -0.29 -0.04 2.99 2.73 2kd1A6 LYS 100 HE3 -0.03 0.00 -0.14 -0.04 2.99 2.79 2kd1A6 THR 101 H -0.03 0.21 -0.55 -0.55 8.28 7.37 2kd1A6 THR 101 HA -0.02 0.07 0.64 -0.75 4.39 4.33 2kd1A6 THR 101 HB -0.01 0.06 0.18 -0.04 4.32 4.51 2kd1A6 THR 101 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 2kd1A6 LYS 102 H -0.03 0.12 0.09 -0.55 8.42 8.04 2kd1A6 LYS 102 HA -0.06 0.14 0.66 -0.75 4.32 4.30 2kd1A6 LYS 102 HB2 -0.15 -0.01 0.07 -0.04 1.87 1.74 2kd1A6 LYS 102 HB3 -0.09 0.03 -0.01 -0.04 1.79 1.68 2kd1A6 LYS 102 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 2kd1A6 LYS 102 HG3 -0.04 0.05 -0.36 -0.04 1.46 1.07 2kd1A6 LYS 102 HD2 -0.07 0.03 -0.03 -0.04 1.69 1.58 2kd1A6 LYS 102 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.57 2kd1A6 LYS 102 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2kd1A6 LYS 102 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2kd1A6 LEU 103 H -0.08 0.09 0.07 -0.55 8.37 7.91 2kd1A6 LEU 103 HA -0.01 0.11 0.49 -0.75 4.35 4.19 2kd1A6 LEU 103 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.66 2kd1A6 LEU 103 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.64 2kd1A6 LEU 103 HG 0.01 0.12 -0.25 -0.04 1.64 1.47 2kd1A6 LEU 103 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2kd1A6 LEU 103 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 2kd1A6 PRO 104 HA 0.01 0.04 0.40 -0.51 4.44 4.38 2kd1A6 PRO 104 HB2 -0.00 0.06 -0.13 -0.04 2.28 2.16 2kd1A6 PRO 104 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 2kd1A6 PRO 104 HG2 -0.01 -0.05 -0.01 -0.04 2.03 1.93 2kd1A6 PRO 104 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2kd1A6 PRO 104 HD2 -0.00 0.00 0.17 -0.04 3.68 3.81 2kd1A6 PRO 104 HD3 0.00 0.29 0.20 -0.04 3.65 4.11 2kd1A6 LYS 105 H 0.02 0.12 0.10 -0.55 8.42 8.11 2kd1A6 LYS 105 HA 0.05 0.07 0.49 -0.75 4.32 4.18 2kd1A6 LYS 105 HB2 0.04 -0.02 0.19 -0.04 1.87 2.03 2kd1A6 LYS 105 HB3 0.06 0.03 0.06 -0.04 1.79 1.90 2kd1A6 LYS 105 HG2 0.10 0.04 0.01 -0.04 1.46 1.56 2kd1A6 LYS 105 HG3 0.05 -0.02 0.08 -0.04 1.46 1.54 2kd1A6 LYS 105 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 2kd1A6 LYS 105 HD3 0.08 0.02 0.02 -0.04 1.68 1.76 2kd1A6 LYS 105 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 2kd1A6 LYS 105 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2kd1A6 ALA 106 H 0.03 0.20 0.19 -0.55 8.40 8.27 2kd1A6 ALA 106 HA 0.01 0.20 0.67 -0.75 4.34 4.47 2kd1A6 ALA 106 HB3 0.00 -0.02 0.07 -0.04 1.41 1.43 2kd1A6 ASP 107 H 0.01 0.12 0.11 -0.55 8.40 8.10 2kd1A6 ASP 107 HA 0.02 0.05 0.32 -0.75 4.63 4.26 2kd1A6 ASP 107 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2kd1A6 ASP 107 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 2kd1A6 LYS 108 H 0.02 0.10 0.17 -0.55 8.42 8.16 2kd1A6 LYS 108 HA 0.07 0.08 0.30 -0.75 4.32 4.02 2kd1A6 LYS 108 HB2 0.03 0.01 0.20 -0.04 1.87 2.07 2kd1A6 LYS 108 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 2kd1A6 LYS 108 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 2kd1A6 LYS 108 HG3 0.09 0.06 0.08 -0.04 1.46 1.64 2kd1A6 LYS 108 HD2 0.03 0.01 0.10 -0.04 1.69 1.78 2kd1A6 LYS 108 HD3 0.01 -0.02 0.09 -0.04 1.68 1.73 2kd1A6 LYS 108 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 2kd1A6 LYS 108 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2kd1A6 GLU 109 H 0.04 0.24 0.13 -0.55 8.60 8.47 2kd1A6 GLU 109 HA 0.03 0.18 0.60 -0.75 4.29 4.34 2kd1A6 GLU 109 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 2kd1A6 GLU 109 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 2kd1A6 GLU 109 HG2 0.02 0.11 -0.11 -0.04 2.34 2.32 2kd1A6 GLU 109 HG3 0.02 0.16 -0.17 -0.04 2.34 2.31 2kd1A6 GLU 110 H 0.06 0.09 -0.13 -0.55 8.60 8.07 2kd1A6 GLU 110 HA 0.11 0.05 0.36 -0.75 4.29 4.05 2kd1A6 GLU 110 HB2 0.03 0.13 0.31 -0.04 2.09 2.52 2kd1A6 GLU 110 HB3 0.04 0.07 0.12 -0.04 1.99 2.18 2kd1A6 GLU 110 HG2 0.05 0.01 0.02 -0.04 2.34 2.39 2kd1A6 GLU 110 HG3 0.04 -0.05 -0.17 -0.04 2.34 2.12 2kd1A6 LEU 111 H 0.02 0.23 0.15 -0.55 8.37 8.23 2kd1A6 LEU 111 HA 0.01 0.03 0.36 -0.75 4.35 3.99 2kd1A6 LEU 111 HB2 -0.01 0.12 0.03 -0.04 1.64 1.74 2kd1A6 LEU 111 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 2kd1A6 LEU 111 HG 0.01 0.02 -0.36 -0.04 1.64 1.27 2kd1A6 LEU 111 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 2kd1A6 LEU 111 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2kd1A6 GLU 112 H -0.12 0.54 -0.33 -0.55 8.60 8.13 2kd1A6 GLU 112 HA -0.00 0.11 0.34 -0.75 4.29 3.98 2kd1A6 GLU 112 HB2 -0.60 -0.03 -0.10 -0.04 2.09 1.32 2kd1A6 GLU 112 HB3 -0.19 0.08 -0.24 -0.04 1.99 1.59 2kd1A6 GLU 112 HG2 0.07 0.01 -0.11 -0.04 2.34 2.27 2kd1A6 GLU 112 HG3 -0.08 0.00 0.00 -0.04 2.34 2.23 2kd1A6 HIS 113 H 0.03 0.21 0.02 -0.55 8.41 8.11 2kd1A6 HIS 113 HA -0.08 0.10 0.67 -0.75 4.63 4.57 2kd1A6 HIS 113 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 2kd1A6 HIS 113 HB3 -0.07 0.03 0.12 -0.04 3.20 3.24 2kd1A6 HIS 113 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.92 2kd1A6 HIS 113 HE1 -0.13 0.08 0.08 -0.04 7.75 7.74 2kd1A6 HIS 114 H -0.13 0.20 -0.16 -0.55 8.41 7.77 2kd1A6 HIS 114 HA -0.39 0.05 0.15 -0.75 4.63 3.69 2kd1A6 HIS 114 HB2 -0.16 -0.04 0.06 -0.04 3.26 3.08 2kd1A6 HIS 114 HB3 -0.10 0.03 -0.01 -0.04 3.20 3.08 2kd1A6 HIS 114 HD2 -0.08 0.02 0.03 -0.04 6.97 6.89 2kd1A6 HIS 114 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.73 2kd1A6 HIS 115 H -0.26 0.03 -0.21 -0.55 8.41 7.42 2kd1A6 HIS 115 HA -0.08 0.06 0.67 -0.75 4.63 4.53 2kd1A6 HIS 115 HB2 -0.23 -0.05 0.09 -0.04 3.26 3.04 2kd1A6 HIS 115 HB3 -0.46 0.01 0.16 -0.04 3.20 2.87 2kd1A6 HIS 115 HD2 -0.39 0.36 -0.02 -0.04 6.97 6.88 2kd1A6 HIS 115 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.60 2kd1A6 HIS 116 H 0.07 0.19 0.09 -0.55 8.41 8.21 2kd1A6 HIS 116 HA 0.11 0.15 0.23 -0.75 4.63 4.37 2kd1A6 HIS 116 HB2 0.05 -0.03 0.16 -0.04 3.26 3.40 2kd1A6 HIS 116 HB3 0.06 -0.05 0.20 -0.04 3.20 3.37 2kd1A6 HIS 116 HD2 0.01 0.02 0.10 -0.04 6.97 7.05 2kd1A6 HIS 116 HE1 -0.04 -0.11 -0.08 -0.04 7.75 7.48 2kd1A6 HIS 117 H 0.09 0.70 -0.25 -0.55 8.41 8.40 2kd1A6 HIS 117 HA 0.17 0.04 0.44 -0.75 4.63 4.52 2kd1A6 HIS 117 HB2 0.09 -0.13 0.09 -0.04 3.26 3.27 2kd1A6 HIS 117 HB3 0.05 0.18 -0.14 -0.04 3.20 3.24 2kd1A6 HIS 117 HD2 -0.23 -0.13 -0.30 -0.04 6.97 6.27 2kd1A6 HIS 117 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 2kd1A6 HIS 118 H 0.39 0.09 0.03 -0.55 8.41 8.38 2kd1A6 HIS 118 HA 0.08 0.24 0.68 -0.75 4.63 4.88 2kd1A6 HIS 118 HB2 0.09 0.01 0.08 -0.04 3.26 3.40 2kd1A6 HIS 118 HB3 0.06 0.02 0.07 -0.04 3.20 3.30 2kd1A6 HIS 118 HD2 0.08 -0.05 -0.12 -0.04 6.97 6.83 2kd1A6 HIS 118 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67