============================================================================= 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 0.273 3.390 -2.993 -99.200 -91.000 TYR 11 0.840 5.822 5.991 -3.724 -99.200 -91.000 TRP 15 1.040 8.258 2.236 -0.655 -99.200 -91.000 TRP6 15 1.020 7.503 0.095 -0.005 -99.200 -91.000 PHE 16 1.000 10.121 -5.326 -4.999 -99.200 -91.000 HIS 21 0.900 19.435 -1.610 -2.261 -99.200 -91.000 TYR 34 0.840 1.547 -10.287 1.463 -99.200 -91.000 HIS 55 0.900 -9.577 6.729 -3.241 -99.200 -91.000 TYR 59 0.840 -6.421 -2.168 -0.135 -99.200 -91.000 HIS 86 0.900 10.875 7.090 0.022 -99.200 -91.000 HIS 113 0.900 10.474 -12.712 20.522 -99.200 -91.000 HIS 114 0.900 9.121 -12.825 11.589 -99.200 -91.000 HIS 115 0.900 17.322 -18.382 14.836 -99.200 -91.000 HIS 116 0.900 16.184 -10.780 14.157 -99.200 -91.000 HIS 117 0.900 16.099 -17.327 9.296 -99.200 -91.000 HIS 118 0.900 22.908 -10.623 7.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd1A9 MET 1 HA -0.00 -0.22 0.21 -0.75 4.52 3.75 2kd1A9 MET 1 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 2kd1A9 MET 1 HB3 0.00 -0.11 0.02 -0.04 2.03 1.90 2kd1A9 MET 1 HG2 -0.01 0.04 -0.03 -0.04 2.63 2.60 2kd1A9 MET 1 HG3 0.00 -0.03 0.03 -0.04 2.56 2.53 2kd1A9 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 2kd1A9 GLU 2 H -0.00 -0.03 0.04 -0.55 8.60 8.06 2kd1A9 GLU 2 HA 0.00 -0.06 0.38 -0.75 4.29 3.86 2kd1A9 GLU 2 HB2 0.01 0.21 0.12 -0.04 2.09 2.40 2kd1A9 GLU 2 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 2kd1A9 GLU 2 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.04 2kd1A9 GLU 2 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.25 2kd1A9 PRO 3 HA -0.01 0.11 0.31 -0.51 4.44 4.33 2kd1A9 PRO 3 HB2 -0.00 -0.10 0.03 -0.04 2.28 2.16 2kd1A9 PRO 3 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2kd1A9 PRO 3 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2kd1A9 PRO 3 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2kd1A9 PRO 3 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 2kd1A9 PRO 3 HD3 0.00 0.11 0.18 -0.04 3.65 3.90 2kd1A9 SER 4 H -0.02 0.16 0.17 -0.55 8.46 8.22 2kd1A9 SER 4 HA -0.05 0.19 0.51 -0.75 4.49 4.39 2kd1A9 SER 4 HB2 -0.06 -0.08 0.30 -0.04 3.95 4.08 2kd1A9 SER 4 HB3 -0.05 0.23 0.21 -0.04 3.93 4.28 2kd1A9 LYS 5 H -0.01 0.16 -0.87 -0.55 8.42 7.14 2kd1A9 LYS 5 HA -0.00 0.05 0.43 -0.75 4.32 4.05 2kd1A9 LYS 5 HB2 0.01 0.06 -0.05 -0.04 1.87 1.84 2kd1A9 LYS 5 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2kd1A9 LYS 5 HG2 -0.01 -0.10 -0.05 -0.04 1.46 1.26 2kd1A9 LYS 5 HG3 0.00 0.04 -0.00 -0.04 1.46 1.45 2kd1A9 LYS 5 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.55 2kd1A9 LYS 5 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 2kd1A9 LYS 5 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 2kd1A9 LYS 5 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2kd1A9 LEU 6 H 0.01 0.20 -0.32 -0.55 8.37 7.71 2kd1A9 LEU 6 HA 0.04 0.03 0.64 -0.75 4.35 4.31 2kd1A9 LEU 6 HB2 0.04 0.07 0.07 -0.04 1.64 1.79 2kd1A9 LEU 6 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 2kd1A9 LEU 6 HG 0.13 0.11 -0.18 -0.04 1.64 1.66 2kd1A9 LEU 6 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.92 2kd1A9 LEU 6 HD23 0.19 0.01 -0.05 -0.04 0.89 0.99 2kd1A9 SER 7 H 0.06 0.13 0.16 -0.55 8.46 8.27 2kd1A9 SER 7 HA 0.07 0.08 0.68 -0.75 4.49 4.57 2kd1A9 SER 7 HB2 0.07 0.35 0.08 -0.04 3.95 4.41 2kd1A9 SER 7 HB3 0.05 0.05 -0.01 -0.04 3.93 3.97 2kd1A9 TYR 8 H 0.17 0.73 0.25 -0.55 8.29 8.89 2kd1A9 TYR 8 HA 0.08 0.04 0.29 -0.75 4.56 4.22 2kd1A9 TYR 8 HB2 -0.01 0.05 0.04 -0.04 3.06 3.10 2kd1A9 TYR 8 HB3 0.00 0.18 -0.06 -0.04 2.98 3.06 2kd1A9 TYR 8 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 2kd1A9 TYR 8 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.66 2kd1A9 GLY 9 H 0.09 0.57 -0.02 -0.55 8.43 8.52 2kd1A9 GLY 9 HA2 -0.10 0.02 0.33 -0.51 4.01 3.75 2kd1A9 GLY 9 HA3 0.00 0.12 0.28 -0.51 4.01 3.89 2kd1A9 GLU 10 H 0.06 0.22 -0.20 -0.55 8.60 8.13 2kd1A9 GLU 10 HA 0.04 0.06 0.45 -0.75 4.29 4.08 2kd1A9 GLU 10 HB2 0.08 0.09 0.08 -0.04 2.09 2.30 2kd1A9 GLU 10 HB3 0.06 0.01 0.05 -0.04 1.99 2.08 2kd1A9 GLU 10 HG2 0.04 -0.02 0.03 -0.04 2.34 2.34 2kd1A9 GLU 10 HG3 0.04 0.02 0.04 -0.04 2.34 2.41 2kd1A9 TYR 11 H 0.16 0.41 -0.31 -0.55 8.29 8.01 2kd1A9 TYR 11 HA 0.08 0.06 0.52 -0.75 4.56 4.48 2kd1A9 TYR 11 HB2 0.08 0.04 -0.02 -0.04 3.06 3.13 2kd1A9 TYR 11 HB3 0.05 0.13 0.11 -0.04 2.98 3.23 2kd1A9 TYR 11 HD2 0.08 0.02 -0.04 -0.04 7.15 7.17 2kd1A9 TYR 11 HE2 0.02 0.01 -0.09 -0.04 6.85 6.75 2kd1A9 LEU 12 H -0.08 0.51 -0.18 -0.55 8.37 8.07 2kd1A9 LEU 12 HA -0.15 -0.00 0.31 -0.75 4.35 3.76 2kd1A9 LEU 12 HB2 -0.17 0.18 0.13 -0.04 1.64 1.74 2kd1A9 LEU 12 HB3 -0.10 -0.08 0.01 -0.04 1.64 1.43 2kd1A9 LEU 12 HG -0.84 0.26 0.04 -0.04 1.64 1.06 2kd1A9 LEU 12 HD13 -0.53 -0.04 -0.14 -0.04 0.93 0.18 2kd1A9 LEU 12 HD23 -0.59 -0.02 -0.04 -0.04 0.89 0.20 2kd1A9 GLU 13 H 0.01 0.30 -0.43 -0.55 8.60 7.93 2kd1A9 GLU 13 HA 0.08 0.04 0.50 -0.75 4.29 4.15 2kd1A9 GLU 13 HB2 0.05 0.18 0.14 -0.04 2.09 2.42 2kd1A9 GLU 13 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 2kd1A9 GLU 13 HG2 0.00 0.27 0.11 -0.04 2.34 2.68 2kd1A9 GLU 13 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 2kd1A9 SER 14 H 0.05 0.37 -0.12 -0.55 8.46 8.22 2kd1A9 SER 14 HA 0.06 0.03 0.38 -0.75 4.49 4.20 2kd1A9 SER 14 HB2 0.08 0.02 0.13 -0.04 3.95 4.13 2kd1A9 SER 14 HB3 0.07 0.12 0.19 -0.04 3.93 4.27 2kd1A9 TRP 15 H 0.03 0.64 -0.06 -0.55 7.97 8.04 2kd1A9 TRP 15 HA -0.12 0.04 0.30 -0.75 4.62 4.08 2kd1A9 TRP 15 HB2 -0.78 0.06 0.03 -0.04 3.23 2.50 2kd1A9 TRP 15 HB3 -0.32 -0.01 0.07 -0.04 3.23 2.92 2kd1A9 TRP 15 HD1 0.15 0.03 -0.00 -0.04 7.22 7.35 2kd1A9 TRP 15 HE1 0.07 0.09 -0.16 -0.04 10.20 10.16 2kd1A9 TRP 15 HE3 0.00 0.09 -0.10 -0.04 7.59 7.54 2kd1A9 TRP 15 HZ2 0.05 -0.03 -0.16 -0.04 7.44 7.26 2kd1A9 TRP 15 HZ3 0.09 -0.04 -0.07 -0.04 7.13 7.07 2kd1A9 TRP 15 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.15 2kd1A9 PHE 16 H 0.34 0.44 -0.34 -0.55 8.34 8.22 2kd1A9 PHE 16 HA -0.25 -0.04 0.34 -0.75 4.62 3.92 2kd1A9 PHE 16 HB2 0.13 0.07 0.16 -0.04 3.15 3.46 2kd1A9 PHE 16 HB3 0.02 0.22 0.20 -0.04 3.06 3.46 2kd1A9 PHE 16 HD2 -0.00 0.03 -0.02 -0.04 7.28 7.25 2kd1A9 PHE 16 HE2 -0.03 0.06 -0.14 -0.04 7.38 7.23 2kd1A9 PHE 16 HZ -0.04 -0.02 -0.16 -0.04 7.32 7.05 2kd1A9 ASN 17 H 0.03 0.47 -0.19 -0.55 8.53 8.30 2kd1A9 ASN 17 HA -0.33 -0.02 0.33 -0.75 4.76 4.00 2kd1A9 ASN 17 HB2 -0.01 0.17 0.19 -0.04 2.88 3.19 2kd1A9 ASN 17 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.70 2kd1A9 ASN 17 HD21 0.09 0.20 0.05 -0.04 7.03 7.33 2kd1A9 ASN 17 HD22 0.12 -0.09 -0.02 -0.04 7.74 7.70 2kd1A9 THR 18 H -0.16 0.45 -0.13 -0.55 8.28 7.89 2kd1A9 THR 18 HA -0.05 0.05 0.45 -0.75 4.39 4.09 2kd1A9 THR 18 HB -0.11 -0.00 0.08 -0.04 4.32 4.25 2kd1A9 THR 18 HG23 -0.24 0.04 -0.00 -0.04 1.22 0.98 2kd1A9 LYS 19 H -0.46 0.34 -0.40 -0.55 8.42 7.35 2kd1A9 LYS 19 HA -0.44 0.06 0.48 -0.75 4.32 3.67 2kd1A9 LYS 19 HB2 -1.48 0.13 0.04 -0.04 1.87 0.52 2kd1A9 LYS 19 HB3 -0.85 0.08 0.12 -0.04 1.79 1.11 2kd1A9 LYS 19 HG2 -1.26 -0.01 -0.06 -0.04 1.46 0.09 2kd1A9 LYS 19 HG3 -0.45 -0.09 -0.11 -0.04 1.46 0.77 2kd1A9 LYS 19 HD2 -0.20 -0.02 -0.01 -0.04 1.69 1.42 2kd1A9 LYS 19 HD3 -0.33 -0.08 0.12 -0.04 1.68 1.36 2kd1A9 LYS 19 HE2 -0.74 0.06 -0.04 -0.04 2.99 2.24 2kd1A9 LYS 19 HE3 -0.30 -0.01 -0.07 -0.04 2.99 2.56 2kd1A9 ARG 20 H -0.45 0.57 -0.08 -0.55 8.46 7.94 2kd1A9 ARG 20 HA -0.31 -0.00 0.33 -0.75 4.34 3.61 2kd1A9 ARG 20 HB2 -0.42 0.19 0.07 -0.04 1.90 1.70 2kd1A9 ARG 20 HB3 -0.35 -0.11 -0.05 -0.04 1.80 1.24 2kd1A9 ARG 20 HG2 -0.74 -0.11 0.01 -0.04 1.67 0.78 2kd1A9 ARG 20 HG3 -0.98 0.38 0.08 -0.04 1.67 1.11 2kd1A9 ARG 20 HD2 -0.33 -0.07 -0.00 -0.04 3.22 2.77 2kd1A9 ARG 20 HD3 -0.77 -0.04 -0.06 -0.04 3.22 2.32 2kd1A9 HIS 21 H -0.08 0.27 -0.51 -0.55 8.41 7.55 2kd1A9 HIS 21 HA -0.12 0.00 0.29 -0.75 4.63 4.04 2kd1A9 HIS 21 HB2 -0.15 0.21 0.04 -0.04 3.26 3.32 2kd1A9 HIS 21 HB3 -0.10 -0.02 0.03 -0.04 3.20 3.06 2kd1A9 HIS 21 HD2 -0.20 0.10 0.12 -0.04 6.97 6.95 2kd1A9 HIS 21 HE1 -0.07 -0.03 -0.00 -0.04 7.75 7.61 2kd1A9 SER 22 H -0.10 0.34 -0.39 -0.55 8.46 7.76 2kd1A9 SER 22 HA -0.04 0.12 0.64 -0.75 4.49 4.46 2kd1A9 SER 22 HB2 -0.08 0.00 0.05 -0.04 3.95 3.87 2kd1A9 SER 22 HB3 -0.13 0.07 0.16 -0.04 3.93 3.99 2kd1A9 VAL 23 H -0.12 0.47 0.12 -0.55 8.24 8.16 2kd1A9 VAL 23 HA -0.03 0.08 0.41 -0.75 4.13 3.84 2kd1A9 VAL 23 HB -0.02 -0.08 -0.00 -0.04 2.12 1.98 2kd1A9 VAL 23 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.88 2kd1A9 VAL 23 HG23 -0.12 0.11 -0.09 -0.04 0.95 0.81 2kd1A9 GLY 24 H -0.11 0.35 -0.15 -0.55 8.43 7.98 2kd1A9 GLY 24 HA2 -0.09 0.10 0.35 -0.51 4.01 3.85 2kd1A9 GLY 24 HA3 -0.05 0.10 0.78 -0.51 4.01 4.33 2kd1A9 ILE 25 H -0.09 0.20 0.15 -0.55 8.25 7.95 2kd1A9 ILE 25 HA -0.12 0.12 0.35 -0.75 4.18 3.76 2kd1A9 ILE 25 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 2kd1A9 ILE 25 HG12 -0.13 -0.01 0.10 -0.04 1.49 1.41 2kd1A9 ILE 25 HG13 -0.11 0.05 0.04 -0.04 1.21 1.15 2kd1A9 ILE 25 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.79 2kd1A9 ILE 25 HD13 -0.20 0.02 -0.04 -0.04 0.88 0.62 2kd1A9 GLN 26 H -0.03 0.11 -0.03 -0.55 8.47 7.97 2kd1A9 GLN 26 HA -0.00 0.12 0.42 -0.75 4.36 4.15 2kd1A9 GLN 26 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 2kd1A9 GLN 26 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2kd1A9 GLN 26 HG2 -0.01 -0.07 0.07 -0.04 2.40 2.36 2kd1A9 GLN 26 HG3 0.02 0.04 -0.06 -0.04 2.39 2.35 2kd1A9 GLN 26 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 2kd1A9 GLN 26 HE22 0.07 0.01 -0.00 -0.04 7.69 7.73 2kd1A9 THR 27 H -0.00 0.08 -0.26 -0.55 8.28 7.55 2kd1A9 THR 27 HA 0.03 0.06 0.37 -0.75 4.39 4.10 2kd1A9 THR 27 HB -0.01 0.13 -0.22 -0.04 4.32 4.18 2kd1A9 THR 27 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 2kd1A9 ALA 28 H -0.00 0.41 -0.39 -0.55 8.40 7.87 2kd1A9 ALA 28 HA 0.12 0.01 0.28 -0.75 4.34 3.99 2kd1A9 ALA 28 HB3 -0.13 0.06 0.07 -0.04 1.41 1.38 2kd1A9 LYS 29 H 0.08 0.43 -0.19 -0.55 8.42 8.19 2kd1A9 LYS 29 HA 0.11 0.01 0.36 -0.75 4.32 4.06 2kd1A9 LYS 29 HB2 0.05 0.09 0.17 -0.04 1.87 2.13 2kd1A9 LYS 29 HB3 0.01 0.15 0.13 -0.04 1.79 2.04 2kd1A9 LYS 29 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2kd1A9 LYS 29 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2kd1A9 LYS 29 HD2 -0.05 -0.05 -0.21 -0.04 1.69 1.35 2kd1A9 LYS 29 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2kd1A9 LYS 29 HE2 -0.03 0.08 -0.11 -0.04 2.99 2.90 2kd1A9 LYS 29 HE3 -0.05 -0.02 -0.10 -0.04 2.99 2.78 2kd1A9 VAL 30 H 0.01 0.35 -0.43 -0.55 8.24 7.62 2kd1A9 VAL 30 HA -0.20 0.05 0.43 -0.75 4.13 3.65 2kd1A9 VAL 30 HB 0.01 0.21 0.15 -0.04 2.12 2.46 2kd1A9 VAL 30 HG13 -0.13 -0.02 -0.05 -0.04 0.97 0.72 2kd1A9 VAL 30 HG23 -0.02 0.07 0.04 -0.04 0.95 1.00 2kd1A9 LEU 31 H 0.08 0.43 -0.06 -0.55 8.37 8.27 2kd1A9 LEU 31 HA 0.31 0.02 0.34 -0.75 4.35 4.26 2kd1A9 LEU 31 HB2 0.27 0.10 0.15 -0.04 1.64 2.11 2kd1A9 LEU 31 HB3 0.32 -0.05 0.03 -0.04 1.64 1.90 2kd1A9 LEU 31 HG 0.14 0.29 -0.05 -0.04 1.64 1.98 2kd1A9 LEU 31 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.95 2kd1A9 LEU 31 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.01 2kd1A9 LYS 32 H 0.05 0.65 -0.10 -0.55 8.42 8.46 2kd1A9 LYS 32 HA -0.05 0.01 0.60 -0.75 4.32 4.12 2kd1A9 LYS 32 HB2 -0.92 0.04 0.08 -0.04 1.87 1.03 2kd1A9 LYS 32 HB3 -0.48 0.11 0.04 -0.04 1.79 1.42 2kd1A9 LYS 32 HG2 -0.30 -0.06 -0.03 -0.04 1.46 1.03 2kd1A9 LYS 32 HG3 -0.37 -0.04 0.06 -0.04 1.46 1.08 2kd1A9 LYS 32 HD2 -1.62 0.03 -0.01 -0.04 1.69 0.05 2kd1A9 LYS 32 HD3 -0.69 0.03 -0.04 -0.04 1.68 0.94 2kd1A9 LYS 32 HE2 -0.21 -0.02 -0.03 -0.04 2.99 2.69 2kd1A9 LYS 32 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.67 2kd1A9 GLY 33 H -0.13 0.39 -0.29 -0.55 8.43 7.85 2kd1A9 GLY 33 HA2 -0.10 0.01 0.46 -0.51 4.01 3.86 2kd1A9 GLY 33 HA3 -0.20 0.11 0.33 -0.51 4.01 3.75 2kd1A9 TYR 34 H -0.11 0.35 -0.47 -0.55 8.29 7.51 2kd1A9 TYR 34 HA 0.03 0.07 0.58 -0.75 4.56 4.49 2kd1A9 TYR 34 HB2 0.06 0.29 0.16 -0.04 3.06 3.53 2kd1A9 TYR 34 HB3 0.06 -0.10 0.03 -0.04 2.98 2.94 2kd1A9 TYR 34 HD2 0.05 -0.02 -0.05 -0.04 7.15 7.10 2kd1A9 TYR 34 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.75 2kd1A9 LEU 35 H 0.09 0.27 -0.10 -0.55 8.37 8.08 2kd1A9 LEU 35 HA 0.06 -0.04 0.44 -0.75 4.35 4.06 2kd1A9 LEU 35 HB2 -0.04 0.08 0.29 -0.04 1.64 1.93 2kd1A9 LEU 35 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.55 2kd1A9 LEU 35 HG 0.12 0.29 0.08 -0.04 1.64 2.08 2kd1A9 LEU 35 HD13 0.15 -0.01 -0.03 -0.04 0.93 0.99 2kd1A9 LEU 35 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 2kd1A9 ASN 36 H -0.04 0.67 0.07 -0.55 8.53 8.68 2kd1A9 ASN 36 HA -0.02 -0.04 0.22 -0.75 4.76 4.17 2kd1A9 ASN 36 HB2 -0.03 0.00 0.05 -0.04 2.88 2.86 2kd1A9 ASN 36 HB3 -0.07 -0.03 0.07 -0.04 2.79 2.72 2kd1A9 ASN 36 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.87 2kd1A9 ASN 36 HD22 -0.02 0.00 -0.28 -0.04 7.74 7.40 2kd1A9 SER 37 H 0.03 0.10 -0.71 -0.55 8.46 7.34 2kd1A9 SER 37 HA 0.02 0.09 0.57 -0.75 4.49 4.41 2kd1A9 SER 37 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 2kd1A9 SER 37 HB3 0.09 0.01 0.16 -0.04 3.93 4.15 2kd1A9 ARG 38 H 0.10 0.44 -0.00 -0.55 8.46 8.45 2kd1A9 ARG 38 HA 0.08 0.15 0.54 -0.75 4.34 4.35 2kd1A9 ARG 38 HB2 0.18 0.06 0.20 -0.04 1.90 2.30 2kd1A9 ARG 38 HB3 0.16 -0.05 0.00 -0.04 1.80 1.87 2kd1A9 ARG 38 HG2 0.12 0.02 0.04 -0.04 1.67 1.81 2kd1A9 ARG 38 HG3 0.06 -0.06 0.00 -0.04 1.67 1.63 2kd1A9 ARG 38 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2kd1A9 ARG 38 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.11 2kd1A9 ILE 39 H 0.12 0.35 0.27 -0.55 8.25 8.44 2kd1A9 ILE 39 HA 0.16 0.02 0.22 -0.75 4.18 3.82 2kd1A9 ILE 39 HB 0.00 0.03 0.15 -0.04 1.89 2.03 2kd1A9 ILE 39 HG12 0.02 0.00 -0.01 -0.04 1.49 1.46 2kd1A9 ILE 39 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.15 2kd1A9 ILE 39 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2kd1A9 ILE 39 HD13 0.14 -0.02 -0.01 -0.04 0.88 0.95 2kd1A9 ILE 40 H 0.03 0.61 -0.01 -0.55 8.25 8.33 2kd1A9 ILE 40 HA 0.01 -0.14 0.35 -0.75 4.18 3.65 2kd1A9 ILE 40 HB 0.00 0.14 0.02 -0.04 1.89 2.00 2kd1A9 ILE 40 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.39 2kd1A9 ILE 40 HG13 -0.03 -0.11 -0.01 -0.04 1.21 1.02 2kd1A9 ILE 40 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 2kd1A9 ILE 40 HD13 -0.07 -0.03 -0.22 -0.04 0.88 0.52 2kd1A9 PRO 41 HA 0.03 0.02 0.40 -0.51 4.44 4.38 2kd1A9 PRO 41 HB2 0.04 0.09 -0.05 -0.04 2.28 2.32 2kd1A9 PRO 41 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 2kd1A9 PRO 41 HG2 0.03 0.37 0.00 -0.04 2.03 2.39 2kd1A9 PRO 41 HG3 0.02 -0.03 0.00 -0.04 2.03 1.98 2kd1A9 PRO 41 HD2 0.06 0.13 -0.79 -0.04 3.68 3.05 2kd1A9 PRO 41 HD3 0.03 0.12 -0.20 -0.04 3.65 3.56 2kd1A9 SER 42 H 0.09 0.21 -0.56 -0.55 8.46 7.66 2kd1A9 SER 42 HA 0.05 0.17 0.75 -0.75 4.49 4.71 2kd1A9 SER 42 HB2 0.26 -0.10 0.20 -0.04 3.95 4.27 2kd1A9 SER 42 HB3 0.22 -0.04 0.03 -0.04 3.93 4.09 2kd1A9 LEU 43 H 0.07 0.43 0.26 -0.55 8.37 8.58 2kd1A9 LEU 43 HA 0.03 0.11 0.49 -0.75 4.35 4.23 2kd1A9 LEU 43 HB2 0.16 0.01 0.02 -0.04 1.64 1.78 2kd1A9 LEU 43 HB3 0.08 -0.03 0.04 -0.04 1.64 1.68 2kd1A9 LEU 43 HG -0.15 0.00 -0.01 -0.04 1.64 1.45 2kd1A9 LEU 43 HD13 -0.41 -0.01 -0.05 -0.04 0.93 0.42 2kd1A9 LEU 43 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.75 2kd1A9 GLY 44 H 0.07 0.42 -0.06 -0.55 8.43 8.31 2kd1A9 GLY 44 HA2 0.07 -0.13 0.22 -0.51 4.01 3.67 2kd1A9 GLY 44 HA3 0.03 0.13 0.38 -0.51 4.01 4.04 2kd1A9 ASN 45 H 0.04 0.32 -0.16 -0.55 8.53 8.17 2kd1A9 ASN 45 HA 0.03 0.04 0.49 -0.75 4.76 4.57 2kd1A9 ASN 45 HB2 0.02 0.10 -0.02 -0.04 2.88 2.94 2kd1A9 ASN 45 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 2kd1A9 ASN 45 HD21 0.02 0.14 0.02 -0.04 7.03 7.18 2kd1A9 ASN 45 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.61 2kd1A9 ILE 46 H 0.06 0.17 -0.72 -0.55 8.25 7.21 2kd1A9 ILE 46 HA 0.04 0.10 0.73 -0.75 4.18 4.30 2kd1A9 ILE 46 HB 0.08 0.12 0.03 -0.04 1.89 2.08 2kd1A9 ILE 46 HG12 0.00 -0.00 -0.06 -0.04 1.49 1.39 2kd1A9 ILE 46 HG13 0.01 -0.00 -0.08 -0.04 1.21 1.09 2kd1A9 ILE 46 HG23 0.16 0.04 -0.04 -0.04 0.93 1.05 2kd1A9 ILE 46 HD13 -0.14 -0.02 0.00 -0.04 0.88 0.68 2kd1A9 LYS 47 H 0.04 0.13 0.13 -0.55 8.42 8.16 2kd1A9 LYS 47 HA 0.03 0.10 0.50 -0.75 4.32 4.20 2kd1A9 LYS 47 HB2 0.00 -0.11 0.10 -0.04 1.87 1.83 2kd1A9 LYS 47 HB3 -0.00 0.17 0.09 -0.04 1.79 2.01 2kd1A9 LYS 47 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 2kd1A9 LYS 47 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2kd1A9 LYS 47 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2kd1A9 LYS 47 HD3 0.01 0.06 -0.06 -0.04 1.68 1.66 2kd1A9 LYS 47 HE2 0.03 -0.09 -0.24 -0.04 2.99 2.65 2kd1A9 LYS 47 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 2kd1A9 LEU 48 H 0.01 0.66 0.31 -0.55 8.37 8.81 2kd1A9 LEU 48 HA -0.08 -0.00 0.39 -0.75 4.35 3.90 2kd1A9 LEU 48 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.55 2kd1A9 LEU 48 HB3 -0.08 0.16 0.15 -0.04 1.64 1.83 2kd1A9 LEU 48 HG -0.20 0.11 -0.24 -0.04 1.64 1.27 2kd1A9 LEU 48 HD13 -0.22 -0.04 0.02 -0.04 0.93 0.65 2kd1A9 LEU 48 HD23 -0.51 -0.01 -0.08 -0.04 0.89 0.25 2kd1A9 ALA 49 H -0.05 0.28 -0.05 -0.55 8.40 8.03 2kd1A9 ALA 49 HA -0.09 0.13 0.51 -0.75 4.34 4.14 2kd1A9 ALA 49 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.40 2kd1A9 LYS 50 H -0.05 0.22 -0.44 -0.55 8.42 7.59 2kd1A9 LYS 50 HA -0.11 0.06 0.23 -0.75 4.32 3.76 2kd1A9 LYS 50 HB2 0.03 0.10 0.05 -0.04 1.87 2.01 2kd1A9 LYS 50 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 2kd1A9 LYS 50 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 2kd1A9 LYS 50 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 2kd1A9 LYS 50 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 2kd1A9 LYS 50 HD3 -0.04 0.03 -0.17 -0.04 1.68 1.45 2kd1A9 LYS 50 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2kd1A9 LYS 50 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kd1A9 LEU 51 H -0.14 0.29 -0.49 -0.55 8.37 7.48 2kd1A9 LEU 51 HA -0.19 -0.04 0.61 -0.75 4.35 3.97 2kd1A9 LEU 51 HB2 -0.25 0.29 0.19 -0.04 1.64 1.83 2kd1A9 LEU 51 HB3 -0.24 -0.11 0.06 -0.04 1.64 1.31 2kd1A9 LEU 51 HG -0.13 -0.05 0.01 -0.04 1.64 1.43 2kd1A9 LEU 51 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.77 2kd1A9 LEU 51 HD23 -0.85 -0.03 -0.01 -0.04 0.89 -0.04 2kd1A9 THR 52 H -0.65 0.18 0.32 -0.55 8.28 7.58 2kd1A9 THR 52 HA -0.16 0.26 0.81 -0.75 4.39 4.55 2kd1A9 THR 52 HB -0.22 0.20 0.00 -0.04 4.32 4.26 2kd1A9 THR 52 HG23 -0.34 -0.04 0.07 -0.04 1.22 0.86 2kd1A9 SER 53 H -0.08 0.24 0.17 -0.55 8.46 8.25 2kd1A9 SER 53 HA -0.03 0.15 0.37 -0.75 4.49 4.22 2kd1A9 SER 53 HB2 -0.03 0.06 0.13 -0.04 3.95 4.07 2kd1A9 SER 53 HB3 -0.03 0.01 0.09 -0.04 3.93 3.97 2kd1A9 LEU 54 H -0.02 0.10 -0.16 -0.55 8.37 7.74 2kd1A9 LEU 54 HA 0.04 0.12 0.53 -0.75 4.35 4.29 2kd1A9 LEU 54 HB2 0.02 0.03 0.09 -0.04 1.64 1.75 2kd1A9 LEU 54 HB3 0.09 0.01 0.05 -0.04 1.64 1.75 2kd1A9 LEU 54 HG 0.09 0.01 -0.12 -0.04 1.64 1.57 2kd1A9 LEU 54 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 2kd1A9 LEU 54 HD23 0.06 0.02 -0.01 -0.04 0.89 0.91 2kd1A9 HIS 55 H 0.10 0.12 -0.24 -0.55 8.41 7.84 2kd1A9 HIS 55 HA 0.01 0.10 0.40 -0.75 4.63 4.39 2kd1A9 HIS 55 HB2 -0.06 0.17 0.17 -0.04 3.26 3.50 2kd1A9 HIS 55 HB3 -0.05 0.02 0.00 -0.04 3.20 3.14 2kd1A9 HIS 55 HD2 -0.06 -0.01 -0.03 -0.04 6.97 6.83 2kd1A9 HIS 55 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2kd1A9 MET 56 H 0.06 0.25 -0.29 -0.55 8.47 7.95 2kd1A9 MET 56 HA 0.06 0.05 0.35 -0.75 4.52 4.22 2kd1A9 MET 56 HB2 0.01 0.12 0.12 -0.04 2.15 2.36 2kd1A9 MET 56 HB3 0.02 0.03 -0.04 -0.04 2.03 2.00 2kd1A9 MET 56 HG2 -0.04 0.15 -0.12 -0.04 2.63 2.58 2kd1A9 MET 56 HG3 -0.04 0.17 -0.29 -0.04 2.56 2.35 2kd1A9 MET 56 HE3 -0.15 0.00 -0.18 -0.04 2.10 1.73 2kd1A9 GLN 57 H 0.05 0.48 -0.12 -0.55 8.47 8.33 2kd1A9 GLN 57 HA 0.04 0.07 0.41 -0.75 4.36 4.12 2kd1A9 GLN 57 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2kd1A9 GLN 57 HB3 0.04 0.04 0.23 -0.04 2.02 2.28 2kd1A9 GLN 57 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 2kd1A9 GLN 57 HG3 0.02 -0.00 -0.19 -0.04 2.39 2.18 2kd1A9 GLN 57 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 2kd1A9 GLN 57 HE22 0.01 0.02 0.01 -0.04 7.69 7.70 2kd1A9 ASN 58 H 0.06 0.53 -0.11 -0.55 8.53 8.47 2kd1A9 ASN 58 HA 0.02 0.02 0.34 -0.75 4.76 4.39 2kd1A9 ASN 58 HB2 0.04 0.09 0.09 -0.04 2.88 3.06 2kd1A9 ASN 58 HB3 0.02 -0.01 0.05 -0.04 2.79 2.80 2kd1A9 ASN 58 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 2kd1A9 ASN 58 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.67 2kd1A9 TYR 59 H 0.16 0.27 -0.54 -0.55 8.29 7.62 2kd1A9 TYR 59 HA -0.00 0.05 0.49 -0.75 4.56 4.34 2kd1A9 TYR 59 HB2 0.01 0.18 0.14 -0.04 3.06 3.35 2kd1A9 TYR 59 HB3 0.01 0.14 0.17 -0.04 2.98 3.25 2kd1A9 TYR 59 HD2 0.01 0.04 -0.07 -0.04 7.15 7.09 2kd1A9 TYR 59 HE2 0.02 0.05 -0.15 -0.04 6.85 6.72 2kd1A9 VAL 60 H 0.10 0.53 -0.09 -0.55 8.24 8.23 2kd1A9 VAL 60 HA -0.08 -0.01 0.40 -0.75 4.13 3.69 2kd1A9 VAL 60 HB 0.02 0.13 0.15 -0.04 2.12 2.39 2kd1A9 VAL 60 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 2kd1A9 VAL 60 HG23 0.09 0.08 0.04 -0.04 0.95 1.11 2kd1A9 ASN 61 H -0.01 0.41 -0.23 -0.55 8.53 8.15 2kd1A9 ASN 61 HA -0.03 0.03 0.46 -0.75 4.76 4.47 2kd1A9 ASN 61 HB2 -0.01 0.14 0.11 -0.04 2.88 3.08 2kd1A9 ASN 61 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 2kd1A9 ASN 61 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 2kd1A9 ASN 61 HD22 0.01 -0.05 -0.15 -0.04 7.74 7.51 2kd1A9 SER 62 H -0.08 0.41 -0.30 -0.55 8.46 7.95 2kd1A9 SER 62 HA -0.06 0.03 0.46 -0.75 4.49 4.17 2kd1A9 SER 62 HB2 -0.06 0.03 0.15 -0.04 3.95 4.03 2kd1A9 SER 62 HB3 -0.22 0.23 0.23 -0.04 3.93 4.13 2kd1A9 LEU 63 H -0.21 0.42 -0.18 -0.55 8.37 7.86 2kd1A9 LEU 63 HA -0.15 0.03 0.36 -0.75 4.35 3.83 2kd1A9 LEU 63 HB2 -0.12 0.16 0.13 -0.04 1.64 1.76 2kd1A9 LEU 63 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.41 2kd1A9 LEU 63 HG -0.50 0.40 0.05 -0.04 1.64 1.56 2kd1A9 LEU 63 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.71 2kd1A9 LEU 63 HD23 -0.53 -0.03 -0.06 -0.04 0.89 0.24 2kd1A9 ARG 64 H -0.07 0.46 -0.20 -0.55 8.46 8.10 2kd1A9 ARG 64 HA -0.04 0.05 0.52 -0.75 4.34 4.12 2kd1A9 ARG 64 HB2 -0.03 0.01 0.13 -0.04 1.90 1.96 2kd1A9 ARG 64 HB3 -0.03 0.15 0.15 -0.04 1.80 2.03 2kd1A9 ARG 64 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 2kd1A9 ARG 64 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 2kd1A9 ARG 64 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2kd1A9 ARG 64 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 2kd1A9 ASP 65 H -0.05 0.33 -0.30 -0.55 8.40 7.84 2kd1A9 ASP 65 HA -0.02 0.05 0.51 -0.75 4.63 4.41 2kd1A9 ASP 65 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 2kd1A9 ASP 65 HB3 -0.04 0.10 0.16 -0.04 2.70 2.88 2kd1A9 GLU 66 H -0.05 0.32 -0.23 -0.55 8.60 8.09 2kd1A9 GLU 66 HA -0.02 0.07 0.58 -0.75 4.29 4.17 2kd1A9 GLU 66 HB2 -0.05 0.06 0.13 -0.04 2.09 2.19 2kd1A9 GLU 66 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 2kd1A9 GLU 66 HG2 -0.08 0.30 -0.03 -0.04 2.34 2.49 2kd1A9 GLU 66 HG3 -0.06 -0.08 -0.03 -0.04 2.34 2.13 2kd1A9 GLY 67 H -0.03 0.18 -0.58 -0.55 8.43 7.45 2kd1A9 GLY 67 HA2 -0.02 0.10 0.28 -0.51 4.01 3.86 2kd1A9 GLY 67 HA3 -0.01 0.05 0.48 -0.51 4.01 4.01 2kd1A9 LEU 68 H -0.03 0.34 -0.05 -0.55 8.37 8.09 2kd1A9 LEU 68 HA -0.01 0.02 0.45 -0.75 4.35 4.07 2kd1A9 LEU 68 HB2 -0.04 0.02 -0.01 -0.04 1.64 1.56 2kd1A9 LEU 68 HB3 -0.03 -0.10 0.00 -0.04 1.64 1.47 2kd1A9 LEU 68 HG -0.04 0.08 0.02 -0.04 1.64 1.66 2kd1A9 LEU 68 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2kd1A9 LEU 68 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 2kd1A9 LYS 69 H -0.00 0.09 0.19 -0.55 8.42 8.15 2kd1A9 LYS 69 HA -0.01 0.21 0.64 -0.75 4.32 4.42 2kd1A9 LYS 69 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 2kd1A9 LYS 69 HB3 0.00 0.16 0.15 -0.04 1.79 2.07 2kd1A9 LYS 69 HG2 0.01 0.07 0.18 -0.04 1.46 1.67 2kd1A9 LYS 69 HG3 0.01 -0.43 0.03 -0.04 1.46 1.02 2kd1A9 LYS 69 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 2kd1A9 LYS 69 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 2kd1A9 LYS 69 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 2kd1A9 LYS 69 HE3 0.02 0.05 0.06 -0.04 2.99 3.08 2kd1A9 ARG 70 H -0.01 0.25 0.17 -0.55 8.46 8.32 2kd1A9 ARG 70 HA -0.02 0.11 0.30 -0.75 4.34 3.98 2kd1A9 ARG 70 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 2kd1A9 ARG 70 HB3 -0.01 0.16 0.18 -0.04 1.80 2.09 2kd1A9 ARG 70 HG2 -0.00 -0.04 0.14 -0.04 1.67 1.73 2kd1A9 ARG 70 HG3 -0.00 -0.05 -0.06 -0.04 1.67 1.52 2kd1A9 ARG 70 HD2 -0.00 -0.32 0.08 -0.04 3.22 2.95 2kd1A9 ARG 70 HD3 -0.00 0.16 0.02 -0.04 3.22 3.36 2kd1A9 GLY 71 H -0.00 0.09 -0.26 -0.55 8.43 7.71 2kd1A9 GLY 71 HA2 -0.00 0.10 0.46 -0.51 4.01 4.06 2kd1A9 GLY 71 HA3 0.01 0.09 0.25 -0.51 4.01 3.84 2kd1A9 THR 72 H -0.02 0.13 -0.13 -0.55 8.28 7.71 2kd1A9 THR 72 HA -0.17 0.06 0.42 -0.75 4.39 3.95 2kd1A9 THR 72 HB -0.03 0.12 0.15 -0.04 4.32 4.51 2kd1A9 THR 72 HG23 -0.06 0.02 -0.07 -0.04 1.22 1.07 2kd1A9 ILE 73 H -0.06 0.49 -0.21 -0.55 8.25 7.92 2kd1A9 ILE 73 HA -0.07 0.04 0.30 -0.75 4.18 3.70 2kd1A9 ILE 73 HB -0.03 0.05 0.02 -0.04 1.89 1.89 2kd1A9 ILE 73 HG12 -0.06 -0.03 -0.09 -0.04 1.49 1.27 2kd1A9 ILE 73 HG13 -0.04 0.11 -0.25 -0.04 1.21 0.99 2kd1A9 ILE 73 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 2kd1A9 ILE 73 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.63 2kd1A9 GLU 74 H -0.04 0.38 -0.36 -0.55 8.60 8.02 2kd1A9 GLU 74 HA -0.00 0.02 0.35 -0.75 4.29 3.90 2kd1A9 GLU 74 HB2 -0.01 0.12 0.15 -0.04 2.09 2.32 2kd1A9 GLU 74 HB3 -0.01 0.12 0.18 -0.04 1.99 2.24 2kd1A9 GLU 74 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.17 2kd1A9 GLU 74 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2kd1A9 LYS 75 H -0.09 0.48 -0.17 -0.55 8.42 8.09 2kd1A9 LYS 75 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2kd1A9 LYS 75 HB2 -0.39 0.13 0.16 -0.04 1.87 1.72 2kd1A9 LYS 75 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2kd1A9 LYS 75 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 2kd1A9 LYS 75 HG3 -0.01 0.26 0.09 -0.04 1.46 1.76 2kd1A9 LYS 75 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.63 2kd1A9 LYS 75 HD3 0.25 -0.01 -0.03 -0.04 1.68 1.85 2kd1A9 LYS 75 HE2 0.07 -0.06 -0.13 -0.04 2.99 2.83 2kd1A9 LYS 75 HE3 0.15 -0.01 -0.06 -0.04 2.99 3.02 2kd1A9 ILE 76 H -0.19 0.45 -0.19 -0.55 8.25 7.77 2kd1A9 ILE 76 HA -0.00 0.03 0.39 -0.75 4.18 3.84 2kd1A9 ILE 76 HB 0.08 -0.06 0.03 -0.04 1.89 1.90 2kd1A9 ILE 76 HG12 -0.04 0.15 0.15 -0.04 1.49 1.71 2kd1A9 ILE 76 HG13 0.13 0.00 -0.17 -0.04 1.21 1.13 2kd1A9 ILE 76 HG23 -0.31 0.10 0.03 -0.04 0.93 0.71 2kd1A9 ILE 76 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 2kd1A9 ILE 77 H 0.01 0.47 -0.22 -0.55 8.25 7.96 2kd1A9 ILE 77 HA 0.05 -0.01 0.45 -0.75 4.18 3.91 2kd1A9 ILE 77 HB 0.02 0.13 0.15 -0.04 1.89 2.15 2kd1A9 ILE 77 HG12 0.05 0.22 0.05 -0.04 1.49 1.77 2kd1A9 ILE 77 HG13 0.03 -0.04 -0.15 -0.04 1.21 1.01 2kd1A9 ILE 77 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.82 2kd1A9 ILE 77 HD13 0.09 0.00 -0.06 -0.04 0.88 0.88 2kd1A9 LYS 78 H 0.03 0.42 -0.29 -0.55 8.42 8.02 2kd1A9 LYS 78 HA 0.06 0.01 0.34 -0.75 4.32 3.97 2kd1A9 LYS 78 HB2 0.08 0.23 0.20 -0.04 1.87 2.34 2kd1A9 LYS 78 HB3 0.09 -0.06 0.03 -0.04 1.79 1.81 2kd1A9 LYS 78 HG2 0.04 0.34 0.12 -0.04 1.46 1.92 2kd1A9 LYS 78 HG3 0.05 -0.06 0.02 -0.04 1.46 1.44 2kd1A9 LYS 78 HD2 0.05 -0.03 0.01 -0.04 1.69 1.69 2kd1A9 LYS 78 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2kd1A9 LYS 78 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 2kd1A9 LYS 78 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2kd1A9 VAL 79 H 0.08 0.42 -0.18 -0.55 8.24 8.01 2kd1A9 VAL 79 HA 0.23 0.01 0.25 -0.75 4.13 3.86 2kd1A9 VAL 79 HB 0.10 0.09 0.14 -0.04 2.12 2.40 2kd1A9 VAL 79 HG13 0.22 -0.00 -0.06 -0.04 0.97 1.09 2kd1A9 VAL 79 HG23 0.23 0.11 0.08 -0.04 0.95 1.33 2kd1A9 ILE 80 H 0.02 0.56 -0.17 -0.55 8.25 8.11 2kd1A9 ILE 80 HA -0.00 -0.00 0.37 -0.75 4.18 3.79 2kd1A9 ILE 80 HB -0.02 0.13 0.14 -0.04 1.89 2.10 2kd1A9 ILE 80 HG12 0.02 -0.09 -0.00 -0.04 1.49 1.38 2kd1A9 ILE 80 HG13 0.02 0.29 0.09 -0.04 1.21 1.56 2kd1A9 ILE 80 HG23 -0.08 -0.03 -0.11 -0.04 0.93 0.66 2kd1A9 ILE 80 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.59 2kd1A9 ARG 81 H 0.00 0.69 -0.06 -0.55 8.46 8.54 2kd1A9 ARG 81 HA -0.01 -0.13 0.32 -0.75 4.34 3.76 2kd1A9 ARG 81 HB2 0.04 0.14 0.10 -0.04 1.90 2.15 2kd1A9 ARG 81 HB3 0.03 -0.07 -0.08 -0.04 1.80 1.64 2kd1A9 ARG 81 HG2 0.00 -0.13 -0.36 -0.04 1.67 1.14 2kd1A9 ARG 81 HG3 0.01 0.33 0.03 -0.04 1.67 2.00 2kd1A9 ARG 81 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 2kd1A9 ARG 81 HD3 0.02 0.07 -0.10 -0.04 3.22 3.17 2kd1A9 ASN 82 H 0.05 0.60 -0.21 -0.55 8.53 8.43 2kd1A9 ASN 82 HA 0.16 0.01 0.33 -0.75 4.76 4.51 2kd1A9 ASN 82 HB2 0.32 0.11 0.10 -0.04 2.88 3.37 2kd1A9 ASN 82 HB3 0.48 -0.04 0.00 -0.04 2.79 3.19 2kd1A9 ASN 82 HD21 0.24 -0.02 -0.04 -0.04 7.03 7.17 2kd1A9 ASN 82 HD22 0.14 -0.02 -0.03 -0.04 7.74 7.78 2kd1A9 SER 83 H -0.29 0.52 -0.17 -0.55 8.46 7.97 2kd1A9 SER 83 HA -1.00 0.04 0.47 -0.75 4.49 3.24 2kd1A9 SER 83 HB2 -0.18 0.13 0.17 -0.04 3.95 4.03 2kd1A9 SER 83 HB3 -0.34 -0.07 0.02 -0.04 3.93 3.50 2kd1A9 LEU 84 H -0.04 0.57 -0.17 -0.55 8.37 8.19 2kd1A9 LEU 84 HA -0.05 0.04 0.39 -0.75 4.35 3.98 2kd1A9 LEU 84 HB2 -0.05 0.11 0.14 -0.04 1.64 1.80 2kd1A9 LEU 84 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.51 2kd1A9 LEU 84 HG -0.12 0.33 0.04 -0.04 1.64 1.85 2kd1A9 LEU 84 HD13 -0.18 -0.06 0.00 -0.04 0.93 0.65 2kd1A9 LEU 84 HD23 -0.36 0.01 -0.04 -0.04 0.89 0.46 2kd1A9 GLU 85 H 0.07 0.47 -0.22 -0.55 8.60 8.38 2kd1A9 GLU 85 HA 0.06 0.02 0.56 -0.75 4.29 4.16 2kd1A9 GLU 85 HB2 0.17 0.19 0.19 -0.04 2.09 2.59 2kd1A9 GLU 85 HB3 0.13 -0.02 0.01 -0.04 1.99 2.07 2kd1A9 GLU 85 HG2 0.06 0.18 -0.03 -0.04 2.34 2.50 2kd1A9 GLU 85 HG3 0.09 -0.02 -0.04 -0.04 2.34 2.32 2kd1A9 HIS 86 H 0.29 0.42 -0.21 -0.55 8.41 8.37 2kd1A9 HIS 86 HA 0.17 0.07 0.51 -0.75 4.63 4.63 2kd1A9 HIS 86 HB2 0.41 0.03 0.10 -0.04 3.26 3.76 2kd1A9 HIS 86 HB3 0.51 0.10 0.12 -0.04 3.20 3.89 2kd1A9 HIS 86 HD2 0.54 -0.02 -0.06 -0.04 6.97 7.38 2kd1A9 HIS 86 HE1 0.09 0.02 -0.02 -0.04 7.75 7.79 2kd1A9 ALA 87 H 0.12 0.32 -0.21 -0.55 8.40 8.09 2kd1A9 ALA 87 HA -0.21 0.10 0.52 -0.75 4.34 3.99 2kd1A9 ALA 87 HB3 -0.29 0.02 0.01 -0.04 1.41 1.11 2kd1A9 ILE 88 H -0.02 0.43 -0.26 -0.55 8.25 7.85 2kd1A9 ILE 88 HA -0.05 0.35 0.61 -0.75 4.18 4.33 2kd1A9 ILE 88 HB 0.01 0.16 0.13 -0.04 1.89 2.15 2kd1A9 ILE 88 HG12 -0.04 -0.07 -0.29 -0.04 1.49 1.05 2kd1A9 ILE 88 HG13 -0.04 0.23 -0.04 -0.04 1.21 1.33 2kd1A9 ILE 88 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2kd1A9 ILE 88 HD13 -0.01 -0.07 -0.07 -0.04 0.88 0.69 2kd1A9 ASP 89 H 0.01 0.26 -0.29 -0.55 8.40 7.83 2kd1A9 ASP 89 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2kd1A9 ASP 89 HB2 0.10 0.02 0.14 -0.04 2.71 2.94 2kd1A9 ASP 89 HB3 0.01 0.12 0.22 -0.04 2.70 3.01 2kd1A9 LEU 90 H -0.13 0.24 -0.36 -0.55 8.37 7.58 2kd1A9 LEU 90 HA -0.05 0.10 0.67 -0.75 4.35 4.31 2kd1A9 LEU 90 HB2 -0.13 -0.08 0.14 -0.04 1.64 1.53 2kd1A9 LEU 90 HB3 -0.05 0.08 0.18 -0.04 1.64 1.81 2kd1A9 LEU 90 HG -0.56 0.23 0.06 -0.04 1.64 1.33 2kd1A9 LEU 90 HD13 0.11 -0.04 -0.03 -0.04 0.93 0.93 2kd1A9 LEU 90 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 2kd1A9 GLU 91 H -0.06 0.16 -0.70 -0.55 8.60 7.46 2kd1A9 GLU 91 HA -0.05 0.09 0.33 -0.75 4.29 3.91 2kd1A9 GLU 91 HB2 -0.03 0.45 -0.02 -0.04 2.09 2.45 2kd1A9 GLU 91 HB3 -0.03 -0.17 0.11 -0.04 1.99 1.86 2kd1A9 GLU 91 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2kd1A9 GLU 91 HG3 -0.02 0.02 -0.33 -0.04 2.34 1.97 2kd1A9 LEU 92 H -0.10 0.26 -0.38 -0.55 8.37 7.60 2kd1A9 LEU 92 HA -0.08 0.08 0.36 -0.75 4.35 3.95 2kd1A9 LEU 92 HB2 -0.25 -0.08 0.04 -0.04 1.64 1.30 2kd1A9 LEU 92 HB3 -0.19 -0.15 0.03 -0.04 1.64 1.29 2kd1A9 LEU 92 HG -0.10 0.15 -0.04 -0.04 1.64 1.60 2kd1A9 LEU 92 HD13 -0.19 -0.06 -0.00 -0.04 0.93 0.64 2kd1A9 LEU 92 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2kd1A9 ILE 93 H -0.11 0.39 -0.30 -0.55 8.25 7.68 2kd1A9 ILE 93 HA -0.09 0.12 0.31 -0.75 4.18 3.77 2kd1A9 ILE 93 HB -0.10 -0.06 0.10 -0.04 1.89 1.79 2kd1A9 ILE 93 HG12 -0.14 -0.08 -0.32 -0.04 1.49 0.91 2kd1A9 ILE 93 HG13 -0.09 -0.05 -0.36 -0.04 1.21 0.68 2kd1A9 ILE 93 HG23 -0.15 -0.00 -0.08 -0.04 0.93 0.66 2kd1A9 ILE 93 HD13 -0.12 0.10 -0.04 -0.04 0.88 0.78 2kd1A9 THR 94 H -0.06 0.18 0.09 -0.55 8.28 7.93 2kd1A9 THR 94 HA -0.04 0.24 0.75 -0.75 4.39 4.59 2kd1A9 THR 94 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 2kd1A9 THR 94 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 2kd1A9 LYS 95 H -0.06 0.13 -0.28 -0.55 8.42 7.65 2kd1A9 LYS 95 HA -0.04 0.09 0.62 -0.75 4.32 4.25 2kd1A9 LYS 95 HB2 -0.04 0.17 -0.28 -0.04 1.87 1.68 2kd1A9 LYS 95 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.59 2kd1A9 LYS 95 HG2 -0.05 -0.08 -0.43 -0.04 1.46 0.86 2kd1A9 LYS 95 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.32 2kd1A9 LYS 95 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 2kd1A9 LYS 95 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 2kd1A9 LYS 95 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 2kd1A9 LYS 95 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.90 2kd1A9 ASN 96 H -0.03 0.22 0.04 -0.55 8.53 8.21 2kd1A9 ASN 96 HA -0.07 0.12 0.69 -0.75 4.76 4.75 2kd1A9 ASN 96 HB2 -0.02 0.14 -0.01 -0.04 2.88 2.95 2kd1A9 ASN 96 HB3 -0.02 0.02 0.17 -0.04 2.79 2.92 2kd1A9 ASN 96 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 2kd1A9 ASN 96 HD22 0.01 0.14 0.07 -0.04 7.74 7.92 2kd1A9 VAL 97 H -0.10 0.37 0.15 -0.55 8.24 8.12 2kd1A9 VAL 97 HA -0.05 0.10 0.34 -0.75 4.13 3.76 2kd1A9 VAL 97 HB -0.08 -0.11 -0.21 -0.04 2.12 1.69 2kd1A9 VAL 97 HG13 -0.10 0.09 0.02 -0.04 0.97 0.94 2kd1A9 VAL 97 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.58 2kd1A9 ALA 98 H -0.07 0.06 -0.29 -0.55 8.40 7.56 2kd1A9 ALA 98 HA -0.03 0.16 0.51 -0.75 4.34 4.22 2kd1A9 ALA 98 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 2kd1A9 ALA 99 H -0.03 0.08 -0.40 -0.55 8.40 7.52 2kd1A9 ALA 99 HA 0.00 0.11 0.43 -0.75 4.34 4.13 2kd1A9 ALA 99 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 2kd1A9 LYS 100 H -0.02 0.13 -0.42 -0.55 8.42 7.56 2kd1A9 LYS 100 HA -0.00 0.12 0.53 -0.75 4.32 4.21 2kd1A9 LYS 100 HB2 -0.02 0.10 0.01 -0.04 1.87 1.92 2kd1A9 LYS 100 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2kd1A9 LYS 100 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.36 2kd1A9 LYS 100 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 2kd1A9 LYS 100 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2kd1A9 LYS 100 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.59 2kd1A9 LYS 100 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2kd1A9 LYS 100 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2kd1A9 THR 101 H -0.00 0.12 -0.74 -0.55 8.28 7.11 2kd1A9 THR 101 HA 0.01 0.08 0.71 -0.75 4.39 4.44 2kd1A9 THR 101 HB 0.01 -0.01 0.20 -0.04 4.32 4.48 2kd1A9 THR 101 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 2kd1A9 LYS 102 H 0.01 0.17 0.04 -0.55 8.42 8.08 2kd1A9 LYS 102 HA 0.01 0.11 0.54 -0.75 4.32 4.23 2kd1A9 LYS 102 HB2 0.01 0.02 -0.01 -0.04 1.87 1.85 2kd1A9 LYS 102 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 2kd1A9 LYS 102 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 2kd1A9 LYS 102 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 2kd1A9 LYS 102 HD2 0.01 -0.08 -0.66 -0.04 1.69 0.92 2kd1A9 LYS 102 HD3 0.01 0.08 -0.17 -0.04 1.68 1.56 2kd1A9 LYS 102 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 2kd1A9 LYS 102 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 2kd1A9 LEU 103 H 0.01 0.07 0.06 -0.55 8.37 7.97 2kd1A9 LEU 103 HA 0.01 0.12 0.48 -0.75 4.35 4.20 2kd1A9 LEU 103 HB2 0.01 0.01 0.05 -0.04 1.64 1.66 2kd1A9 LEU 103 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 2kd1A9 LEU 103 HG -0.00 -0.03 -0.36 -0.04 1.64 1.21 2kd1A9 LEU 103 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2kd1A9 LEU 103 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 2kd1A9 PRO 104 HA 0.00 0.08 0.34 -0.51 4.44 4.35 2kd1A9 PRO 104 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2kd1A9 PRO 104 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2kd1A9 PRO 104 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.03 2kd1A9 PRO 104 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 2kd1A9 PRO 104 HD2 0.00 0.02 0.17 -0.04 3.68 3.83 2kd1A9 PRO 104 HD3 0.00 0.20 0.15 -0.04 3.65 3.96 2kd1A9 LYS 105 H -0.00 0.16 -0.03 -0.55 8.42 7.99 2kd1A9 LYS 105 HA 0.00 0.16 0.68 -0.75 4.32 4.41 2kd1A9 LYS 105 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 2kd1A9 LYS 105 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.75 2kd1A9 LYS 105 HG2 -0.00 0.11 0.01 -0.04 1.46 1.53 2kd1A9 LYS 105 HG3 -0.00 -0.06 -0.33 -0.04 1.46 1.03 2kd1A9 LYS 105 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2kd1A9 LYS 105 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2kd1A9 LYS 105 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2kd1A9 LYS 105 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2kd1A9 ALA 106 H 0.00 0.24 0.07 -0.55 8.40 8.16 2kd1A9 ALA 106 HA 0.00 0.08 0.75 -0.75 4.34 4.41 2kd1A9 ALA 106 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2kd1A9 ASP 107 H 0.00 0.11 -0.08 -0.55 8.40 7.88 2kd1A9 ASP 107 HA -0.00 0.14 0.55 -0.75 4.63 4.57 2kd1A9 ASP 107 HB2 -0.00 0.13 -0.15 -0.04 2.71 2.65 2kd1A9 ASP 107 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.68 2kd1A9 LYS 108 H -0.00 0.25 0.08 -0.55 8.42 8.20 2kd1A9 LYS 108 HA -0.01 0.13 0.15 -0.75 4.32 3.84 2kd1A9 LYS 108 HB2 -0.01 -0.01 0.20 -0.04 1.87 2.01 2kd1A9 LYS 108 HB3 -0.00 0.14 0.11 -0.04 1.79 1.99 2kd1A9 LYS 108 HG2 0.00 -0.10 -0.20 -0.04 1.46 1.13 2kd1A9 LYS 108 HG3 -0.00 0.05 -0.33 -0.04 1.46 1.14 2kd1A9 LYS 108 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 2kd1A9 LYS 108 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.49 2kd1A9 LYS 108 HE2 0.02 0.10 -0.09 -0.04 2.99 2.97 2kd1A9 LYS 108 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2kd1A9 GLU 109 H -0.02 0.22 0.11 -0.55 8.60 8.37 2kd1A9 GLU 109 HA -0.02 0.19 0.94 -0.75 4.29 4.65 2kd1A9 GLU 109 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 2kd1A9 GLU 109 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.90 2kd1A9 GLU 109 HG2 -0.02 0.08 -0.10 -0.04 2.34 2.27 2kd1A9 GLU 109 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.15 2kd1A9 GLU 110 H -0.01 0.26 0.08 -0.55 8.60 8.39 2kd1A9 GLU 110 HA 0.00 0.18 0.68 -0.75 4.29 4.40 2kd1A9 GLU 110 HB2 0.00 0.01 0.03 -0.04 2.09 2.10 2kd1A9 GLU 110 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 2kd1A9 GLU 110 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2kd1A9 GLU 110 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 2kd1A9 LEU 111 H -0.06 -0.02 -0.24 -0.55 8.37 7.50 2kd1A9 LEU 111 HA -0.22 0.17 0.53 -0.75 4.35 4.08 2kd1A9 LEU 111 HB2 -0.10 -0.02 -0.02 -0.04 1.64 1.46 2kd1A9 LEU 111 HB3 -0.17 0.05 0.09 -0.04 1.64 1.57 2kd1A9 LEU 111 HG -0.03 -0.09 0.01 -0.04 1.64 1.49 2kd1A9 LEU 111 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 2kd1A9 LEU 111 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 2kd1A9 GLU 112 H -0.12 0.14 -0.62 -0.55 8.60 7.46 2kd1A9 GLU 112 HA -0.14 0.03 0.50 -0.75 4.29 3.92 2kd1A9 GLU 112 HB2 -0.09 0.07 0.14 -0.04 2.09 2.17 2kd1A9 GLU 112 HB3 -0.12 0.01 0.03 -0.04 1.99 1.87 2kd1A9 GLU 112 HG2 -0.06 0.01 0.03 -0.04 2.34 2.28 2kd1A9 GLU 112 HG3 -0.07 -0.11 0.07 -0.04 2.34 2.20 2kd1A9 HIS 113 H -0.20 0.22 0.21 -0.55 8.41 8.10 2kd1A9 HIS 113 HA 0.04 0.02 0.19 -0.75 4.63 4.13 2kd1A9 HIS 113 HB2 0.00 -0.05 0.09 -0.04 3.26 3.26 2kd1A9 HIS 113 HB3 0.02 0.03 -0.05 -0.04 3.20 3.15 2kd1A9 HIS 113 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 2kd1A9 HIS 113 HE1 0.02 -0.07 0.05 -0.04 7.75 7.71 2kd1A9 HIS 114 H 0.20 0.14 0.15 -0.55 8.41 8.36 2kd1A9 HIS 114 HA -0.04 0.05 0.60 -0.75 4.63 4.49 2kd1A9 HIS 114 HB2 -0.20 -0.02 0.13 -0.04 3.26 3.13 2kd1A9 HIS 114 HB3 -0.11 0.01 -0.01 -0.04 3.20 3.04 2kd1A9 HIS 114 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 2kd1A9 HIS 114 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.71 2kd1A9 HIS 115 H 0.01 0.16 0.13 -0.55 8.41 8.17 2kd1A9 HIS 115 HA -0.12 0.05 0.44 -0.75 4.63 4.23 2kd1A9 HIS 115 HB2 -0.06 0.04 0.10 -0.04 3.26 3.30 2kd1A9 HIS 115 HB3 -0.18 -0.04 0.13 -0.04 3.20 3.07 2kd1A9 HIS 115 HD2 -0.14 -0.08 -0.35 -0.04 6.97 6.35 2kd1A9 HIS 115 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2kd1A9 HIS 116 H -0.30 0.18 0.18 -0.55 8.41 7.92 2kd1A9 HIS 116 HA -0.12 -0.02 0.44 -0.75 4.63 4.17 2kd1A9 HIS 116 HB2 -0.17 0.03 0.19 -0.04 3.26 3.27 2kd1A9 HIS 116 HB3 -0.07 -0.06 0.06 -0.04 3.20 3.08 2kd1A9 HIS 116 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.90 2kd1A9 HIS 116 HE1 0.01 -0.03 0.04 -0.04 7.75 7.72 2kd1A9 HIS 117 H -0.15 0.19 0.29 -0.55 8.41 8.19 2kd1A9 HIS 117 HA 0.20 0.10 0.41 -0.75 4.63 4.59 2kd1A9 HIS 117 HB2 0.11 -0.08 0.08 -0.04 3.26 3.33 2kd1A9 HIS 117 HB3 0.11 0.01 0.06 -0.04 3.20 3.33 2kd1A9 HIS 117 HD2 0.15 -0.02 -0.00 -0.04 6.97 7.05 2kd1A9 HIS 117 HE1 0.08 -0.07 0.03 -0.04 7.75 7.75 2kd1A9 HIS 118 H 0.24 -0.02 -0.14 -0.55 8.41 7.95 2kd1A9 HIS 118 HA 0.06 0.22 0.57 -0.75 4.63 4.73 2kd1A9 HIS 118 HB2 0.06 -0.02 0.00 -0.04 3.26 3.27 2kd1A9 HIS 118 HB3 0.06 0.01 0.05 -0.04 3.20 3.28 2kd1A9 HIS 118 HD2 0.02 0.01 0.03 -0.04 6.97 6.99 2kd1A9 HIS 118 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74