============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 43.252 118.638-165.842 -99.200 -91.000 TYR 16 0.840 30.612 121.426-154.995 -99.200 -91.000 TRP 18 1.040 34.769 115.400-150.222 -99.200 -91.000 TRP6 18 1.020 33.913 117.119-148.788 -99.200 -91.000 TRP 25 1.040 34.712 104.522-158.681 -99.200 -91.000 TRP6 25 1.020 33.949 105.003-156.461 -99.200 -91.000 PHE 31 1.000 35.609 98.039-170.595 -99.200 -91.000 TRP 47 1.040 32.961 84.069-146.852 -99.200 -91.000 TRP6 47 1.020 35.219 83.772-146.105 -99.200 -91.000 TYR 86 0.840 46.829 98.163-174.135 -99.200 -91.000 HIS 87 0.900 46.310 92.354-169.865 -99.200 -91.000 TRP 112 1.040 30.183 66.215-161.915 -99.200 -91.000 TRP6 112 1.020 30.729 63.905-161.583 -99.200 -91.000 TRP 117 1.040 21.124 69.479-155.611 -99.200 -91.000 TRP6 117 1.020 20.429 71.681-154.977 -99.200 -91.000 HIS 119 0.900 20.794 61.131-160.029 -99.200 -91.000 PHE 120 1.000 14.494 63.658-152.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdcA10 ALA 1 HA 0.01 -0.12 0.19 -0.75 4.34 3.66 2kdcA10 ALA 1 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 2kdcA10 ASN 2 H 0.01 -0.01 0.01 -0.55 8.53 7.99 2kdcA10 ASN 2 HA 0.01 0.13 0.59 -0.75 4.76 4.74 2kdcA10 ASN 2 HB2 0.02 0.15 -0.20 -0.04 2.88 2.81 2kdcA10 ASN 2 HB3 0.03 -0.22 0.06 -0.04 2.79 2.62 2kdcA10 ASN 2 HD21 0.01 0.05 0.09 -0.04 7.03 7.15 2kdcA10 ASN 2 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 2kdcA10 ASN 3 H 0.04 0.04 0.11 -0.55 8.53 8.17 2kdcA10 ASN 3 HA 0.05 -0.06 0.36 -0.75 4.76 4.36 2kdcA10 ASN 3 HB2 -0.03 -0.05 -0.12 -0.04 2.88 2.64 2kdcA10 ASN 3 HB3 -0.04 0.27 0.04 -0.04 2.79 3.02 2kdcA10 ASN 3 HD21 -0.07 0.04 0.11 -0.04 7.03 7.07 2kdcA10 ASN 3 HD22 -0.35 -0.00 0.07 -0.04 7.74 7.42 2kdcA10 THR 4 H -0.11 0.01 0.11 -0.55 8.28 7.74 2kdcA10 THR 4 HA 0.10 -0.22 0.45 -0.75 4.39 3.97 2kdcA10 THR 4 HB 0.02 0.34 0.14 -0.04 4.32 4.78 2kdcA10 THR 4 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 2kdcA10 THR 5 H 0.43 -0.25 0.17 -0.55 8.28 8.08 2kdcA10 THR 5 HA 0.07 0.24 0.55 -0.75 4.39 4.50 2kdcA10 THR 5 HB 0.02 -0.12 -0.08 -0.04 4.32 4.10 2kdcA10 THR 5 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 2kdcA10 GLY 6 H 0.07 -0.04 0.16 -0.55 8.43 8.07 2kdcA10 GLY 6 HA2 0.01 0.10 0.44 -0.51 4.01 4.05 2kdcA10 GLY 6 HA3 -0.08 0.20 0.41 -0.51 4.01 4.03 2kdcA10 PHE 7 H 0.36 0.06 0.22 -0.55 8.34 8.42 2kdcA10 PHE 7 HA -0.02 0.22 0.63 -0.75 4.62 4.70 2kdcA10 PHE 7 HB2 -0.01 -0.02 0.20 -0.04 3.15 3.28 2kdcA10 PHE 7 HB3 -0.02 0.10 0.06 -0.04 3.06 3.16 2kdcA10 PHE 7 HD2 -0.01 -0.13 0.14 -0.04 7.28 7.24 2kdcA10 PHE 7 HE2 -0.01 0.06 -0.01 -0.04 7.38 7.38 2kdcA10 PHE 7 HZ -0.01 0.09 0.00 -0.04 7.32 7.37 2kdcA10 THR 8 H 0.15 0.10 0.06 -0.55 8.28 8.03 2kdcA10 THR 8 HA 0.04 0.09 0.40 -0.75 4.39 4.17 2kdcA10 THR 8 HB 0.04 0.07 0.10 -0.04 4.32 4.49 2kdcA10 THR 8 HG23 0.04 -0.02 0.01 -0.04 1.22 1.22 2kdcA10 ARG 9 H 0.01 0.03 -0.50 -0.55 8.46 7.44 2kdcA10 ARG 9 HA -0.03 0.09 0.32 -0.75 4.34 3.97 2kdcA10 ARG 9 HB2 -0.05 0.17 0.02 -0.04 1.90 1.99 2kdcA10 ARG 9 HB3 -0.04 0.07 0.02 -0.04 1.80 1.81 2kdcA10 ARG 9 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 2kdcA10 ARG 9 HG3 -0.01 -0.22 -0.01 -0.04 1.67 1.39 2kdcA10 ARG 9 HD2 -0.04 0.05 0.07 -0.04 3.22 3.25 2kdcA10 ARG 9 HD3 -0.03 0.04 0.02 -0.04 3.22 3.22 2kdcA10 ILE 10 H -0.04 0.25 -0.35 -0.55 8.25 7.56 2kdcA10 ILE 10 HA -0.06 0.10 0.45 -0.75 4.18 3.92 2kdcA10 ILE 10 HB -0.03 0.10 0.20 -0.04 1.89 2.12 2kdcA10 ILE 10 HG12 -0.08 0.02 0.04 -0.04 1.49 1.42 2kdcA10 ILE 10 HG13 -0.11 0.09 0.15 -0.04 1.21 1.30 2kdcA10 ILE 10 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 2kdcA10 ILE 10 HD13 -0.17 -0.02 0.06 -0.04 0.88 0.70 2kdcA10 ILE 11 H -0.02 0.40 -0.02 -0.55 8.25 8.07 2kdcA10 ILE 11 HA -0.08 0.02 0.43 -0.75 4.18 3.79 2kdcA10 ILE 11 HB -0.02 0.05 0.15 -0.04 1.89 2.03 2kdcA10 ILE 11 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.46 2kdcA10 ILE 11 HG13 0.03 0.20 0.09 -0.04 1.21 1.49 2kdcA10 ILE 11 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2kdcA10 ILE 11 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2kdcA10 LYS 12 H -0.05 0.84 -0.01 -0.55 8.42 8.64 2kdcA10 LYS 12 HA -0.10 0.01 0.43 -0.75 4.32 3.90 2kdcA10 LYS 12 HB2 -0.05 0.05 0.08 -0.04 1.87 1.91 2kdcA10 LYS 12 HB3 -0.05 0.00 0.00 -0.04 1.79 1.71 2kdcA10 LYS 12 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2kdcA10 LYS 12 HG3 -0.02 0.03 0.07 -0.04 1.46 1.50 2kdcA10 LYS 12 HD2 -0.01 -0.07 -0.15 -0.04 1.69 1.43 2kdcA10 LYS 12 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2kdcA10 LYS 12 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2kdcA10 LYS 12 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2kdcA10 ALA 13 H -0.10 0.43 -0.34 -0.55 8.40 7.84 2kdcA10 ALA 13 HA -0.12 0.03 0.44 -0.75 4.34 3.93 2kdcA10 ALA 13 HB3 -0.08 -0.03 0.14 -0.04 1.41 1.40 2kdcA10 ALA 14 H -0.21 0.44 -0.29 -0.55 8.40 7.79 2kdcA10 ALA 14 HA -0.42 0.06 0.43 -0.75 4.34 3.65 2kdcA10 ALA 14 HB3 -0.17 0.00 0.11 -0.04 1.41 1.32 2kdcA10 GLY 15 H -0.49 0.39 -0.24 -0.55 8.43 7.54 2kdcA10 GLY 15 HA2 -0.51 0.05 0.37 -0.51 4.01 3.41 2kdcA10 GLY 15 HA3 -0.58 0.16 0.37 -0.51 4.01 3.45 2kdcA10 TYR 16 H -1.47 0.30 -1.34 -0.55 8.29 5.24 2kdcA10 TYR 16 HA -0.87 0.19 0.84 -0.75 4.56 3.97 2kdcA10 TYR 16 HB2 -0.15 -0.11 0.18 -0.04 3.06 2.94 2kdcA10 TYR 16 HB3 -0.19 0.07 0.06 -0.04 2.98 2.89 2kdcA10 TYR 16 HD2 -0.15 -0.11 -0.14 -0.04 7.15 6.71 2kdcA10 TYR 16 HE2 -0.09 -0.07 0.06 -0.04 6.85 6.70 2kdcA10 SER 17 H -0.67 0.24 -0.30 -0.55 8.46 7.18 2kdcA10 SER 17 HA -0.08 0.06 0.34 -0.75 4.49 4.05 2kdcA10 SER 17 HB2 -0.11 -0.00 0.03 -0.04 3.95 3.83 2kdcA10 SER 17 HB3 -0.23 0.15 0.12 -0.04 3.93 3.92 2kdcA10 TRP 18 H -0.90 0.14 -0.53 -0.55 7.97 6.13 2kdcA10 TRP 18 HA -0.02 0.06 0.31 -0.75 4.62 4.22 2kdcA10 TRP 18 HB2 0.03 0.03 0.00 -0.04 3.23 3.25 2kdcA10 TRP 18 HB3 0.01 0.04 0.02 -0.04 3.23 3.27 2kdcA10 TRP 18 HD1 -0.01 -0.02 -0.06 -0.04 7.22 7.09 2kdcA10 TRP 18 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.13 2kdcA10 TRP 18 HE3 0.04 -0.04 0.04 -0.04 7.59 7.59 2kdcA10 TRP 18 HZ2 -0.02 -0.03 0.05 -0.04 7.44 7.39 2kdcA10 TRP 18 HZ3 0.02 -0.02 0.06 -0.04 7.13 7.15 2kdcA10 TRP 18 HH2 -0.01 -0.02 0.07 -0.04 7.19 7.19 2kdcA10 LYS 19 H 0.15 0.37 -0.21 -0.55 8.42 8.18 2kdcA10 LYS 19 HA 0.12 0.07 0.45 -0.75 4.32 4.21 2kdcA10 LYS 19 HB2 0.04 0.13 0.14 -0.04 1.87 2.13 2kdcA10 LYS 19 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2kdcA10 LYS 19 HG2 0.14 -0.01 0.04 -0.04 1.46 1.59 2kdcA10 LYS 19 HG3 0.18 -0.01 0.09 -0.04 1.46 1.68 2kdcA10 LYS 19 HD2 0.02 0.03 0.05 -0.04 1.69 1.74 2kdcA10 LYS 19 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2kdcA10 LYS 19 HE2 0.06 0.02 0.02 -0.04 2.99 3.06 2kdcA10 LYS 19 HE3 0.09 -0.01 0.02 -0.04 2.99 3.05 2kdcA10 GLY 20 H 0.02 0.27 -0.17 -0.55 8.43 8.00 2kdcA10 GLY 20 HA2 -0.02 0.03 0.43 -0.51 4.01 3.94 2kdcA10 GLY 20 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 2kdcA10 LEU 21 H -0.02 0.41 -0.57 -0.55 8.37 7.65 2kdcA10 LEU 21 HA -0.30 -0.02 0.37 -0.75 4.35 3.66 2kdcA10 LEU 21 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 2kdcA10 LEU 21 HB3 -0.07 0.15 0.11 -0.04 1.64 1.78 2kdcA10 LEU 21 HG -0.78 -0.05 0.00 -0.04 1.64 0.77 2kdcA10 LEU 21 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.71 2kdcA10 LEU 21 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2kdcA10 ARG 22 H -0.02 0.40 -0.25 -0.55 8.46 8.04 2kdcA10 ARG 22 HA 0.33 0.05 0.43 -0.75 4.34 4.40 2kdcA10 ARG 22 HB2 0.10 0.14 0.18 -0.04 1.90 2.28 2kdcA10 ARG 22 HB3 0.20 -0.03 0.02 -0.04 1.80 1.95 2kdcA10 ARG 22 HG2 0.29 -0.02 0.04 -0.04 1.67 1.94 2kdcA10 ARG 22 HG3 0.14 0.05 0.10 -0.04 1.67 1.91 2kdcA10 ARG 22 HD2 0.12 -0.01 0.03 -0.04 3.22 3.32 2kdcA10 ARG 22 HD3 0.10 0.05 0.09 -0.04 3.22 3.42 2kdcA10 ALA 23 H 0.01 0.27 -0.13 -0.55 8.40 8.00 2kdcA10 ALA 23 HA 0.09 0.04 0.46 -0.75 4.34 4.18 2kdcA10 ALA 23 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2kdcA10 ALA 24 H -0.14 0.54 -0.33 -0.55 8.40 7.92 2kdcA10 ALA 24 HA -0.08 -0.02 0.35 -0.75 4.34 3.84 2kdcA10 ALA 24 HB3 -0.34 0.07 0.09 -0.04 1.41 1.19 2kdcA10 TRP 25 H -0.03 0.39 -0.55 -0.55 7.97 7.24 2kdcA10 TRP 25 HA 0.03 0.00 0.46 -0.75 4.62 4.36 2kdcA10 TRP 25 HB2 0.02 0.21 0.15 -0.04 3.23 3.57 2kdcA10 TRP 25 HB3 0.02 -0.06 -0.07 -0.04 3.23 3.08 2kdcA10 TRP 25 HD1 0.03 -0.07 0.00 -0.04 7.22 7.13 2kdcA10 TRP 25 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 2kdcA10 TRP 25 HE3 0.03 0.16 0.18 -0.04 7.59 7.91 2kdcA10 TRP 25 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 2kdcA10 TRP 25 HZ3 0.03 -0.05 -0.03 -0.04 7.13 7.04 2kdcA10 TRP 25 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.11 2kdcA10 ILE 26 H 0.25 0.27 -0.03 -0.55 8.25 8.19 2kdcA10 ILE 26 HA 0.13 -0.01 0.39 -0.75 4.18 3.93 2kdcA10 ILE 26 HB 0.11 0.06 0.09 -0.04 1.89 2.10 2kdcA10 ILE 26 HG12 0.08 -0.01 0.02 -0.04 1.49 1.54 2kdcA10 ILE 26 HG13 0.17 -0.05 0.02 -0.04 1.21 1.30 2kdcA10 ILE 26 HG23 0.06 0.00 0.02 -0.04 0.93 0.98 2kdcA10 ILE 26 HD13 0.08 0.01 0.00 -0.04 0.88 0.93 2kdcA10 ASN 27 H 0.08 0.35 -0.61 -0.55 8.53 7.81 2kdcA10 ASN 27 HA 0.04 0.04 0.38 -0.75 4.76 4.46 2kdcA10 ASN 27 HB2 0.01 0.05 -0.10 -0.04 2.88 2.80 2kdcA10 ASN 27 HB3 0.01 0.05 0.17 -0.04 2.79 2.99 2kdcA10 ASN 27 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 2kdcA10 ASN 27 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 2kdcA10 GLU 28 H 0.06 0.23 0.02 -0.55 8.60 8.37 2kdcA10 GLU 28 HA 0.06 0.25 0.91 -0.75 4.29 4.75 2kdcA10 GLU 28 HB2 0.03 0.04 -0.04 -0.04 2.09 2.08 2kdcA10 GLU 28 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 2kdcA10 GLU 28 HG2 0.04 -0.05 -0.14 -0.04 2.34 2.15 2kdcA10 GLU 28 HG3 0.03 0.05 0.09 -0.04 2.34 2.46 2kdcA10 ALA 29 H 0.10 0.22 0.24 -0.55 8.40 8.42 2kdcA10 ALA 29 HA 0.15 0.02 0.50 -0.75 4.34 4.26 2kdcA10 ALA 29 HB3 0.22 0.02 0.21 -0.04 1.41 1.83 2kdcA10 ALA 30 H 0.13 0.07 -1.27 -0.55 8.40 6.78 2kdcA10 ALA 30 HA 0.11 -0.04 0.23 -0.75 4.34 3.89 2kdcA10 ALA 30 HB3 0.10 0.09 -0.04 -0.04 1.41 1.52 2kdcA10 PHE 31 H 0.24 0.16 -0.84 -0.55 8.34 7.35 2kdcA10 PHE 31 HA 0.02 0.10 0.52 -0.75 4.62 4.50 2kdcA10 PHE 31 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2kdcA10 PHE 31 HB3 0.03 -0.03 0.06 -0.04 3.06 3.08 2kdcA10 PHE 31 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 2kdcA10 PHE 31 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 2kdcA10 PHE 31 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2kdcA10 ARG 32 H 0.21 0.20 0.11 -0.55 8.46 8.43 2kdcA10 ARG 32 HA 0.05 0.04 0.43 -0.75 4.34 4.10 2kdcA10 ARG 32 HB2 0.14 0.08 0.20 -0.04 1.90 2.28 2kdcA10 ARG 32 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 2kdcA10 ARG 32 HG2 0.15 0.00 0.06 -0.04 1.67 1.85 2kdcA10 ARG 32 HG3 0.19 -0.04 0.13 -0.04 1.67 1.91 2kdcA10 ARG 32 HD2 0.11 0.01 0.04 -0.04 3.22 3.34 2kdcA10 ARG 32 HD3 0.11 0.02 0.04 -0.04 3.22 3.34 2kdcA10 GLN 33 H 0.06 0.60 -0.32 -0.55 8.47 8.26 2kdcA10 GLN 33 HA -0.08 0.01 0.37 -0.75 4.36 3.91 2kdcA10 GLN 33 HB2 0.07 0.03 -0.15 -0.04 2.15 2.06 2kdcA10 GLN 33 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 2kdcA10 GLN 33 HG2 0.01 0.03 -0.09 -0.04 2.40 2.31 2kdcA10 GLN 33 HG3 -0.06 -0.05 -0.19 -0.04 2.39 2.05 2kdcA10 GLN 33 HE21 -0.40 0.02 -0.02 -0.04 6.97 6.52 2kdcA10 GLN 33 HE22 -0.13 0.02 -0.05 -0.04 7.69 7.50 2kdcA10 GLU 34 H -0.06 0.49 -0.09 -0.55 8.60 8.40 2kdcA10 GLU 34 HA -0.08 -0.01 0.31 -0.75 4.29 3.75 2kdcA10 GLU 34 HB2 -0.12 0.09 0.20 -0.04 2.09 2.22 2kdcA10 GLU 34 HB3 -0.30 0.15 0.09 -0.04 1.99 1.89 2kdcA10 GLU 34 HG2 -0.15 -0.01 -0.09 -0.04 2.34 2.05 2kdcA10 GLU 34 HG3 -0.09 -0.03 0.08 -0.04 2.34 2.27 2kdcA10 GLY 35 H -0.14 0.22 -1.04 -0.55 8.43 6.93 2kdcA10 GLY 35 HA2 -0.10 0.05 0.53 -0.51 4.01 3.98 2kdcA10 GLY 35 HA3 -0.09 0.06 0.30 -0.51 4.01 3.77 2kdcA10 VAL 36 H -0.08 0.57 0.24 -0.55 8.24 8.42 2kdcA10 VAL 36 HA -0.08 -0.05 0.48 -0.75 4.13 3.73 2kdcA10 VAL 36 HB -0.13 0.10 0.21 -0.04 2.12 2.26 2kdcA10 VAL 36 HG13 -0.15 -0.02 -0.04 -0.04 0.97 0.71 2kdcA10 VAL 36 HG23 -0.14 0.06 0.11 -0.04 0.95 0.94 2kdcA10 ALA 37 H -0.08 0.45 -0.33 -0.55 8.40 7.89 2kdcA10 ALA 37 HA -0.06 -0.01 0.36 -0.75 4.34 3.88 2kdcA10 ALA 37 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 2kdcA10 VAL 38 H -0.06 0.49 -0.69 -0.55 8.24 7.43 2kdcA10 VAL 38 HA -0.03 0.10 0.70 -0.75 4.13 4.14 2kdcA10 VAL 38 HB -0.05 0.10 0.22 -0.04 2.12 2.35 2kdcA10 VAL 38 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 2kdcA10 VAL 38 HG23 -0.06 0.00 0.02 -0.04 0.95 0.87 2kdcA10 LEU 39 H -0.05 0.44 0.09 -0.55 8.37 8.32 2kdcA10 LEU 39 HA -0.02 0.14 0.73 -0.75 4.35 4.44 2kdcA10 LEU 39 HB2 -0.04 -0.06 0.22 -0.04 1.64 1.72 2kdcA10 LEU 39 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.63 2kdcA10 LEU 39 HG -0.04 0.21 0.00 -0.04 1.64 1.78 2kdcA10 LEU 39 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2kdcA10 LEU 39 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 2kdcA10 LEU 40 H -0.05 0.45 0.26 -0.55 8.37 8.48 2kdcA10 LEU 40 HA -0.05 0.02 0.39 -0.75 4.35 3.96 2kdcA10 LEU 40 HB2 -0.07 -0.01 0.17 -0.04 1.64 1.69 2kdcA10 LEU 40 HB3 -0.06 0.05 0.03 -0.04 1.64 1.61 2kdcA10 LEU 40 HG -0.06 -0.02 -0.01 -0.04 1.64 1.51 2kdcA10 LEU 40 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.84 2kdcA10 LEU 40 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 2kdcA10 ALA 41 H -0.04 0.21 -0.54 -0.55 8.40 7.48 2kdcA10 ALA 41 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2kdcA10 ALA 41 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2kdcA10 VAL 42 H -0.01 0.33 -0.50 -0.55 8.24 7.51 2kdcA10 VAL 42 HA 0.01 0.04 0.55 -0.75 4.13 3.97 2kdcA10 VAL 42 HB -0.00 0.14 0.23 -0.04 2.12 2.45 2kdcA10 VAL 42 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.86 2kdcA10 VAL 42 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 2kdcA10 VAL 43 H -0.00 0.55 -0.03 -0.55 8.24 8.21 2kdcA10 VAL 43 HA 0.04 0.01 0.34 -0.75 4.13 3.76 2kdcA10 VAL 43 HB -0.03 0.18 0.13 -0.04 2.12 2.36 2kdcA10 VAL 43 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.81 2kdcA10 VAL 43 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 2kdcA10 ILE 44 H 0.02 0.29 -0.55 -0.55 8.25 7.46 2kdcA10 ILE 44 HA 0.10 0.05 0.47 -0.75 4.18 4.04 2kdcA10 ILE 44 HB 0.03 0.14 0.06 -0.04 1.89 2.08 2kdcA10 ILE 44 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.38 2kdcA10 ILE 44 HG13 -0.02 0.10 0.02 -0.04 1.21 1.28 2kdcA10 ILE 44 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 2kdcA10 ILE 44 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.79 2kdcA10 ALA 45 H 0.04 0.25 -0.12 -0.55 8.40 8.03 2kdcA10 ALA 45 HA 0.05 -0.04 0.31 -0.75 4.34 3.90 2kdcA10 ALA 45 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2kdcA10 CYS 46 H 0.07 0.65 -0.08 -0.55 8.50 8.59 2kdcA10 CYS 46 HA 0.03 0.04 0.39 -0.75 4.58 4.29 2kdcA10 CYS 46 HB2 0.11 0.01 0.07 -0.04 2.97 3.12 2kdcA10 CYS 46 HB3 0.07 -0.03 -0.01 -0.04 2.97 2.96 2kdcA10 TRP 47 H 0.27 0.36 -0.17 -0.55 7.97 7.88 2kdcA10 TRP 47 HA -0.01 -0.08 0.36 -0.75 4.62 4.14 2kdcA10 TRP 47 HB2 -0.01 0.10 0.21 -0.04 3.23 3.49 2kdcA10 TRP 47 HB3 -0.01 0.09 0.13 -0.04 3.23 3.40 2kdcA10 TRP 47 HD1 -0.00 -0.01 -0.08 -0.04 7.22 7.08 2kdcA10 TRP 47 HE1 -0.00 -0.05 -0.01 -0.04 10.20 10.10 2kdcA10 TRP 47 HE3 -0.01 0.02 0.05 -0.04 7.59 7.62 2kdcA10 TRP 47 HZ2 -0.00 -0.03 0.01 -0.04 7.44 7.38 2kdcA10 TRP 47 HZ3 -0.01 -0.02 0.02 -0.04 7.13 7.07 2kdcA10 TRP 47 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.13 2kdcA10 LEU 48 H 0.13 0.30 -0.60 -0.55 8.37 7.66 2kdcA10 LEU 48 HA -0.14 0.08 0.78 -0.75 4.35 4.32 2kdcA10 LEU 48 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 2kdcA10 LEU 48 HB3 0.01 -0.20 0.25 -0.04 1.64 1.66 2kdcA10 LEU 48 HG 0.22 0.19 0.00 -0.04 1.64 2.01 2kdcA10 LEU 48 HD13 0.10 -0.04 0.02 -0.04 0.93 0.97 2kdcA10 LEU 48 HD23 0.10 -0.00 -0.11 -0.04 0.89 0.83 2kdcA10 ASP 49 H -0.02 -0.03 0.24 -0.55 8.40 8.04 2kdcA10 ASP 49 HA -0.03 0.26 0.83 -0.75 4.63 4.93 2kdcA10 ASP 49 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.78 2kdcA10 ASP 49 HB3 -0.05 0.09 -0.07 -0.04 2.70 2.62 2kdcA10 VAL 50 H 0.01 0.05 0.20 -0.55 8.24 7.96 2kdcA10 VAL 50 HA 0.01 0.12 0.62 -0.75 4.13 4.14 2kdcA10 VAL 50 HB 0.07 0.15 -0.15 -0.04 2.12 2.15 2kdcA10 VAL 50 HG13 0.05 -0.03 -0.02 -0.04 0.97 0.92 2kdcA10 VAL 50 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.94 2kdcA10 ASP 51 H 0.02 0.27 0.13 -0.55 8.40 8.27 2kdcA10 ASP 51 HA 0.03 0.05 0.66 -0.75 4.63 4.63 2kdcA10 ASP 51 HB2 0.02 0.00 -0.02 -0.04 2.71 2.66 2kdcA10 ASP 51 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 2kdcA10 ALA 52 H 0.03 0.13 0.13 -0.55 8.40 8.14 2kdcA10 ALA 52 HA 0.04 0.19 0.48 -0.75 4.34 4.29 2kdcA10 ALA 52 HB3 0.03 0.01 0.16 -0.04 1.41 1.56 2kdcA10 ILE 53 H 0.02 0.23 0.19 -0.55 8.25 8.14 2kdcA10 ILE 53 HA 0.01 0.10 0.44 -0.75 4.18 3.98 2kdcA10 ILE 53 HB 0.01 0.01 0.05 -0.04 1.89 1.91 2kdcA10 ILE 53 HG12 0.01 0.11 0.07 -0.04 1.49 1.65 2kdcA10 ILE 53 HG13 0.02 -0.27 0.15 -0.04 1.21 1.06 2kdcA10 ILE 53 HG23 0.02 0.04 0.10 -0.04 0.93 1.04 2kdcA10 ILE 53 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 2kdcA10 THR 54 H 0.01 0.10 -0.27 -0.55 8.28 7.57 2kdcA10 THR 54 HA 0.01 0.04 0.30 -0.75 4.39 3.98 2kdcA10 THR 54 HB 0.01 0.07 0.02 -0.04 4.32 4.39 2kdcA10 THR 54 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 2kdcA10 ARG 55 H 0.01 0.38 -0.77 -0.55 8.46 7.52 2kdcA10 ARG 55 HA 0.00 0.09 0.58 -0.75 4.34 4.26 2kdcA10 ARG 55 HB2 0.01 -0.04 0.00 -0.04 1.90 1.83 2kdcA10 ARG 55 HB3 0.01 0.04 -0.00 -0.04 1.80 1.81 2kdcA10 ARG 55 HG2 0.00 -0.01 -0.06 -0.04 1.67 1.56 2kdcA10 ARG 55 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 2kdcA10 ARG 55 HD2 0.02 0.05 -0.03 -0.04 3.22 3.21 2kdcA10 ARG 55 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2kdcA10 VAL 56 H 0.00 0.16 0.12 -0.55 8.24 7.97 2kdcA10 VAL 56 HA -0.01 0.07 0.45 -0.75 4.13 3.90 2kdcA10 VAL 56 HB -0.00 -0.05 0.13 -0.04 2.12 2.16 2kdcA10 VAL 56 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.91 2kdcA10 VAL 56 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 2kdcA10 LEU 57 H 0.00 0.96 -0.07 -0.55 8.37 8.71 2kdcA10 LEU 57 HA -0.00 0.00 0.33 -0.75 4.35 3.93 2kdcA10 LEU 57 HB2 0.00 -0.02 -0.14 -0.04 1.64 1.45 2kdcA10 LEU 57 HB3 0.00 0.11 -0.04 -0.04 1.64 1.67 2kdcA10 LEU 57 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 2kdcA10 LEU 57 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2kdcA10 LEU 57 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2kdcA10 LEU 58 H -0.00 0.35 -0.45 -0.55 8.37 7.72 2kdcA10 LEU 58 HA -0.01 -0.04 0.36 -0.75 4.35 3.92 2kdcA10 LEU 58 HB2 -0.01 0.16 0.11 -0.04 1.64 1.86 2kdcA10 LEU 58 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.61 2kdcA10 LEU 58 HG -0.00 0.20 0.21 -0.04 1.64 2.01 2kdcA10 LEU 58 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 2kdcA10 LEU 58 HD23 -0.00 -0.06 0.05 -0.04 0.89 0.83 2kdcA10 ILE 59 H -0.01 0.36 -0.25 -0.55 8.25 7.80 2kdcA10 ILE 59 HA -0.01 0.02 0.46 -0.75 4.18 3.89 2kdcA10 ILE 59 HB -0.01 0.09 0.09 -0.04 1.89 2.02 2kdcA10 ILE 59 HG12 -0.01 0.12 0.14 -0.04 1.49 1.71 2kdcA10 ILE 59 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.16 2kdcA10 ILE 59 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 2kdcA10 ILE 59 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 2kdcA10 SER 60 H -0.01 0.42 -0.23 -0.55 8.46 8.10 2kdcA10 SER 60 HA -0.00 0.04 0.47 -0.75 4.49 4.24 2kdcA10 SER 60 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2kdcA10 SER 60 HB3 -0.00 0.01 0.21 -0.04 3.93 4.10 2kdcA10 SER 61 H -0.00 0.77 0.11 -0.55 8.46 8.79 2kdcA10 SER 61 HA -0.00 0.03 0.44 -0.75 4.49 4.21 2kdcA10 SER 61 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2kdcA10 SER 61 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2kdcA10 VAL 62 H -0.01 0.46 -0.00 -0.55 8.24 8.14 2kdcA10 VAL 62 HA -0.01 -0.02 0.35 -0.75 4.13 3.70 2kdcA10 VAL 62 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 2kdcA10 VAL 62 HG13 -0.01 -0.02 0.11 -0.04 0.97 1.01 2kdcA10 VAL 62 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.84 2kdcA10 MET 63 H -0.01 0.26 -0.81 -0.55 8.47 7.36 2kdcA10 MET 63 HA -0.01 -0.03 0.48 -0.75 4.52 4.21 2kdcA10 MET 63 HB2 -0.01 0.04 0.17 -0.04 2.15 2.31 2kdcA10 MET 63 HB3 -0.01 0.19 0.30 -0.04 2.03 2.47 2kdcA10 MET 63 HG2 -0.00 -0.02 0.00 -0.04 2.63 2.56 2kdcA10 MET 63 HG3 -0.00 -0.01 -0.26 -0.04 2.56 2.25 2kdcA10 MET 63 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2kdcA10 LEU 64 H -0.00 0.61 0.06 -0.55 8.37 8.49 2kdcA10 LEU 64 HA 0.00 0.01 0.44 -0.75 4.35 4.04 2kdcA10 LEU 64 HB2 0.00 0.16 0.31 -0.04 1.64 2.07 2kdcA10 LEU 64 HB3 0.00 -0.04 0.02 -0.04 1.64 1.57 2kdcA10 LEU 64 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2kdcA10 LEU 64 HD13 -0.00 0.05 0.07 -0.04 0.93 1.00 2kdcA10 LEU 64 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2kdcA10 VAL 65 H 0.00 0.53 -0.09 -0.55 8.24 8.13 2kdcA10 VAL 65 HA 0.00 0.04 0.42 -0.75 4.13 3.83 2kdcA10 VAL 65 HB 0.01 -0.04 0.04 -0.04 2.12 2.08 2kdcA10 VAL 65 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2kdcA10 VAL 65 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 2kdcA10 MET 66 H -0.00 0.42 -0.41 -0.55 8.47 7.93 2kdcA10 MET 66 HA 0.01 -0.22 0.54 -0.75 4.52 4.09 2kdcA10 MET 66 HB2 -0.00 -0.09 0.15 -0.04 2.15 2.17 2kdcA10 MET 66 HB3 -0.01 0.29 0.34 -0.04 2.03 2.61 2kdcA10 MET 66 HG2 -0.00 0.18 0.02 -0.04 2.63 2.78 2kdcA10 MET 66 HG3 0.00 -0.18 -0.24 -0.04 2.56 2.10 2kdcA10 MET 66 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 2kdcA10 ILE 67 H 0.00 0.68 -0.07 -0.55 8.25 8.31 2kdcA10 ILE 67 HA 0.00 -0.04 0.37 -0.75 4.18 3.77 2kdcA10 ILE 67 HB 0.00 0.23 0.21 -0.04 1.89 2.30 2kdcA10 ILE 67 HG12 0.00 -0.06 0.06 -0.04 1.49 1.44 2kdcA10 ILE 67 HG13 0.00 0.21 0.11 -0.04 1.21 1.49 2kdcA10 ILE 67 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2kdcA10 ILE 67 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2kdcA10 VAL 68 H 0.01 0.31 -0.26 -0.55 8.24 7.74 2kdcA10 VAL 68 HA 0.01 0.10 0.56 -0.75 4.13 4.04 2kdcA10 VAL 68 HB 0.01 0.03 0.09 -0.04 2.12 2.21 2kdcA10 VAL 68 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 2kdcA10 VAL 68 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 2kdcA10 GLU 69 H 0.01 0.61 0.00 -0.55 8.60 8.68 2kdcA10 GLU 69 HA 0.01 0.15 0.71 -0.75 4.29 4.41 2kdcA10 GLU 69 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 2kdcA10 GLU 69 HB3 0.02 -0.03 0.04 -0.04 1.99 1.97 2kdcA10 GLU 69 HG2 0.01 -0.04 0.01 -0.04 2.34 2.29 2kdcA10 GLU 69 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 2kdcA10 ILE 70 H 0.01 0.12 0.24 -0.55 8.25 8.08 2kdcA10 ILE 70 HA 0.03 -0.02 0.42 -0.75 4.18 3.86 2kdcA10 ILE 70 HB 0.01 0.06 0.24 -0.04 1.89 2.16 2kdcA10 ILE 70 HG12 0.01 -0.01 0.15 -0.04 1.49 1.61 2kdcA10 ILE 70 HG13 -0.00 0.04 0.09 -0.04 1.21 1.29 2kdcA10 ILE 70 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2kdcA10 ILE 70 HD13 0.03 -0.00 0.05 -0.04 0.88 0.92 2kdcA10 LEU 71 H 0.01 0.85 -0.10 -0.55 8.37 8.59 2kdcA10 LEU 71 HA 0.01 -0.08 0.41 -0.75 4.35 3.94 2kdcA10 LEU 71 HB2 0.01 -0.01 0.21 -0.04 1.64 1.81 2kdcA10 LEU 71 HB3 0.01 0.19 0.06 -0.04 1.64 1.85 2kdcA10 LEU 71 HG 0.01 -0.08 0.11 -0.04 1.64 1.64 2kdcA10 LEU 71 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2kdcA10 LEU 71 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 2kdcA10 ASN 72 H 0.01 0.27 -0.67 -0.55 8.53 7.60 2kdcA10 ASN 72 HA 0.01 0.00 0.53 -0.75 4.76 4.54 2kdcA10 ASN 72 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 2kdcA10 ASN 72 HB3 0.01 0.09 0.19 -0.04 2.79 3.05 2kdcA10 ASN 72 HD21 0.01 0.07 0.09 -0.04 7.03 7.16 2kdcA10 ASN 72 HD22 0.01 -0.07 0.05 -0.04 7.74 7.69 2kdcA10 SER 73 H 0.02 0.42 -0.38 -0.55 8.46 7.98 2kdcA10 SER 73 HA 0.02 0.10 0.68 -0.75 4.49 4.54 2kdcA10 SER 73 HB2 0.05 -0.03 0.18 -0.04 3.95 4.10 2kdcA10 SER 73 HB3 0.04 -0.06 0.03 -0.04 3.93 3.90 2kdcA10 ALA 74 H 0.03 0.85 0.23 -0.55 8.40 8.96 2kdcA10 ALA 74 HA 0.03 -0.02 0.47 -0.75 4.34 4.06 2kdcA10 ALA 74 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2kdcA10 ILE 75 H 0.01 0.42 -0.10 -0.55 8.25 8.03 2kdcA10 ILE 75 HA 0.01 0.01 0.34 -0.75 4.18 3.79 2kdcA10 ILE 75 HB 0.00 -0.03 0.05 -0.04 1.89 1.88 2kdcA10 ILE 75 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 2kdcA10 ILE 75 HG13 0.01 0.04 -0.22 -0.04 1.21 1.00 2kdcA10 ILE 75 HG23 0.01 -0.03 0.12 -0.04 0.93 0.99 2kdcA10 ILE 75 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 2kdcA10 GLU 76 H 0.01 0.18 -0.77 -0.55 8.60 7.47 2kdcA10 GLU 76 HA 0.00 0.10 0.59 -0.75 4.29 4.23 2kdcA10 GLU 76 HB2 0.01 0.10 0.10 -0.04 2.09 2.25 2kdcA10 GLU 76 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 2kdcA10 GLU 76 HG2 -0.00 -0.08 -0.03 -0.04 2.34 2.19 2kdcA10 GLU 76 HG3 0.00 -0.00 0.06 -0.04 2.34 2.35 2kdcA10 ALA 77 H 0.01 0.49 -0.00 -0.55 8.40 8.35 2kdcA10 ALA 77 HA -0.01 -0.07 0.48 -0.75 4.34 3.98 2kdcA10 ALA 77 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.52 2kdcA10 VAL 78 H -0.01 0.58 -0.09 -0.55 8.24 8.17 2kdcA10 VAL 78 HA -0.02 0.01 0.25 -0.75 4.13 3.62 2kdcA10 VAL 78 HB -0.01 0.14 0.00 -0.04 2.12 2.22 2kdcA10 VAL 78 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 2kdcA10 VAL 78 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 2kdcA10 VAL 79 H -0.01 0.08 -0.79 -0.55 8.24 6.97 2kdcA10 VAL 79 HA -0.01 0.06 0.57 -0.75 4.13 4.00 2kdcA10 VAL 79 HB -0.00 0.08 0.14 -0.04 2.12 2.30 2kdcA10 VAL 79 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 2kdcA10 VAL 79 HG23 -0.00 0.04 0.04 -0.04 0.95 0.98 2kdcA10 ASP 80 H -0.01 0.26 -0.19 -0.55 8.40 7.91 2kdcA10 ASP 80 HA -0.01 0.05 0.59 -0.75 4.63 4.50 2kdcA10 ASP 80 HB2 -0.01 0.07 0.09 -0.04 2.71 2.83 2kdcA10 ASP 80 HB3 -0.02 -0.19 0.36 -0.04 2.70 2.81 2kdcA10 ARG 81 H -0.03 -0.07 0.19 -0.55 8.46 8.00 2kdcA10 ARG 81 HA -0.03 0.25 0.80 -0.75 4.34 4.61 2kdcA10 ARG 81 HB2 -0.04 0.02 -0.06 -0.04 1.90 1.77 2kdcA10 ARG 81 HB3 -0.03 0.01 -0.00 -0.04 1.80 1.75 2kdcA10 ARG 81 HG2 -0.04 -0.03 0.14 -0.04 1.67 1.71 2kdcA10 ARG 81 HG3 -0.06 -0.09 -0.03 -0.04 1.67 1.44 2kdcA10 ARG 81 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 2kdcA10 ARG 81 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.09 2kdcA10 ILE 82 H -0.05 -0.07 0.09 -0.55 8.25 7.67 2kdcA10 ILE 82 HA -0.09 -0.19 0.32 -0.75 4.18 3.47 2kdcA10 ILE 82 HB -0.04 -0.08 -0.43 -0.04 1.89 1.30 2kdcA10 ILE 82 HG12 -0.07 0.12 -0.20 -0.04 1.49 1.30 2kdcA10 ILE 82 HG13 -0.07 -0.20 -0.17 -0.04 1.21 0.72 2kdcA10 ILE 82 HG23 -0.04 0.10 -0.36 -0.04 0.93 0.59 2kdcA10 ILE 82 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.73 2kdcA10 GLY 83 H -0.14 -0.03 0.04 -0.55 8.43 7.74 2kdcA10 GLY 83 HA2 -0.12 0.23 0.51 -0.51 4.01 4.12 2kdcA10 GLY 83 HA3 -0.16 -0.08 0.23 -0.51 4.01 3.49 2kdcA10 SER 84 H -0.17 -0.14 -0.10 -0.55 8.46 7.51 2kdcA10 SER 84 HA -0.12 -0.15 0.35 -0.75 4.49 3.82 2kdcA10 SER 84 HB2 -0.17 0.27 0.05 -0.04 3.95 4.06 2kdcA10 SER 84 HB3 -0.10 -0.01 -0.00 -0.04 3.93 3.78 2kdcA10 GLU 85 H -0.11 -0.00 0.08 -0.55 8.60 8.02 2kdcA10 GLU 85 HA -0.22 0.01 0.30 -0.75 4.29 3.63 2kdcA10 GLU 85 HB2 -0.05 0.03 0.06 -0.04 2.09 2.09 2kdcA10 GLU 85 HB3 -0.14 -0.14 0.10 -0.04 1.99 1.77 2kdcA10 GLU 85 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 2kdcA10 GLU 85 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 2kdcA10 TYR 86 H -0.12 0.02 0.16 -0.55 8.29 7.80 2kdcA10 TYR 86 HA -0.05 0.29 0.57 -0.75 4.56 4.61 2kdcA10 TYR 86 HB2 -0.16 -0.10 0.07 -0.04 3.06 2.84 2kdcA10 TYR 86 HB3 -0.00 0.04 0.05 -0.04 2.98 3.02 2kdcA10 TYR 86 HD2 -0.10 -0.06 0.05 -0.04 7.15 7.01 2kdcA10 TYR 86 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.72 2kdcA10 HIS 87 H -0.34 -0.08 -0.06 -0.55 8.41 7.38 2kdcA10 HIS 87 HA 0.07 0.14 0.44 -0.75 4.63 4.52 2kdcA10 HIS 87 HB2 0.05 -0.11 0.10 -0.04 3.26 3.27 2kdcA10 HIS 87 HB3 0.04 0.04 0.01 -0.04 3.20 3.25 2kdcA10 HIS 87 HD2 0.09 0.08 -0.15 -0.04 6.97 6.94 2kdcA10 HIS 87 HE1 0.06 0.02 0.02 -0.04 7.75 7.81 2kdcA10 GLU 88 H 0.09 -0.03 -0.12 -0.55 8.60 8.00 2kdcA10 GLU 88 HA 0.06 -0.07 0.30 -0.75 4.29 3.82 2kdcA10 GLU 88 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2kdcA10 GLU 88 HB3 0.00 0.06 0.04 -0.04 1.99 2.06 2kdcA10 GLU 88 HG2 0.01 0.06 -0.27 -0.04 2.34 2.11 2kdcA10 GLU 88 HG3 0.03 -0.03 -0.09 -0.04 2.34 2.21 2kdcA10 LEU 89 H 0.04 -0.22 0.32 -0.55 8.37 7.96 2kdcA10 LEU 89 HA 0.01 0.12 0.55 -0.75 4.35 4.28 2kdcA10 LEU 89 HB2 0.04 0.25 -0.38 -0.04 1.64 1.51 2kdcA10 LEU 89 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 2kdcA10 LEU 89 HG 0.02 -0.15 0.15 -0.04 1.64 1.62 2kdcA10 LEU 89 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 2kdcA10 LEU 89 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 2kdcA10 SER 90 H 0.03 -0.09 0.18 -0.55 8.46 8.04 2kdcA10 SER 90 HA 0.02 0.11 0.45 -0.75 4.49 4.31 2kdcA10 SER 90 HB2 0.02 -0.04 0.19 -0.04 3.95 4.08 2kdcA10 SER 90 HB3 0.02 -0.01 0.21 -0.04 3.93 4.10 2kdcA10 GLY 91 H 0.01 1.01 0.26 -0.55 8.43 9.17 2kdcA10 GLY 91 HA2 0.01 0.11 0.37 -0.51 4.01 3.98 2kdcA10 GLY 91 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 2kdcA10 ARG 92 H 0.01 0.19 0.15 -0.55 8.46 8.26 2kdcA10 ARG 92 HA 0.01 0.15 0.52 -0.75 4.34 4.27 2kdcA10 ARG 92 HB2 0.01 0.05 0.06 -0.04 1.90 1.97 2kdcA10 ARG 92 HB3 0.00 0.06 0.05 -0.04 1.80 1.87 2kdcA10 ARG 92 HG2 0.00 0.07 0.02 -0.04 1.67 1.72 2kdcA10 ARG 92 HG3 0.00 -0.17 0.09 -0.04 1.67 1.55 2kdcA10 ARG 92 HD2 0.01 -0.01 -0.48 -0.04 3.22 2.70 2kdcA10 ARG 92 HD3 0.00 0.04 -0.08 -0.04 3.22 3.14 2kdcA10 ALA 93 H 0.01 0.03 -0.05 -0.55 8.40 7.84 2kdcA10 ALA 93 HA 0.01 0.13 0.43 -0.75 4.34 4.16 2kdcA10 ALA 93 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2kdcA10 LYS 94 H 0.01 0.22 -0.13 -0.55 8.42 7.97 2kdcA10 LYS 94 HA 0.01 0.04 0.45 -0.75 4.32 4.07 2kdcA10 LYS 94 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 2kdcA10 LYS 94 HB3 0.01 0.24 0.08 -0.04 1.79 2.08 2kdcA10 LYS 94 HG2 0.01 -0.11 -0.08 -0.04 1.46 1.24 2kdcA10 LYS 94 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2kdcA10 LYS 94 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2kdcA10 LYS 94 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2kdcA10 LYS 94 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2kdcA10 LYS 94 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2kdcA10 ASP 95 H 0.01 0.26 -0.46 -0.55 8.40 7.67 2kdcA10 ASP 95 HA 0.02 -0.01 0.26 -0.75 4.63 4.15 2kdcA10 ASP 95 HB2 0.01 0.26 0.04 -0.04 2.71 2.98 2kdcA10 ASP 95 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2kdcA10 MET 96 H 0.01 0.32 -0.68 -0.55 8.47 7.58 2kdcA10 MET 96 HA 0.01 0.07 0.51 -0.75 4.52 4.36 2kdcA10 MET 96 HB2 0.01 0.18 0.15 -0.04 2.15 2.45 2kdcA10 MET 96 HB3 0.01 -0.04 0.02 -0.04 2.03 1.98 2kdcA10 MET 96 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 2kdcA10 MET 96 HG3 0.01 0.01 -0.01 -0.04 2.56 2.53 2kdcA10 MET 96 HE3 0.01 0.02 0.07 -0.04 2.10 2.16 2kdcA10 GLY 97 H 0.01 0.28 0.04 -0.55 8.43 8.21 2kdcA10 GLY 97 HA2 0.01 0.02 0.45 -0.51 4.01 3.97 2kdcA10 GLY 97 HA3 0.01 0.07 0.34 -0.51 4.01 3.91 2kdcA10 SER 98 H 0.01 0.77 -0.18 -0.55 8.46 8.52 2kdcA10 SER 98 HA 0.01 0.00 0.31 -0.75 4.49 4.05 2kdcA10 SER 98 HB2 0.02 -0.04 -0.03 -0.04 3.95 3.86 2kdcA10 SER 98 HB3 0.02 0.22 0.01 -0.04 3.93 4.14 2kdcA10 ALA 99 H 0.01 0.29 -0.75 -0.55 8.40 7.41 2kdcA10 ALA 99 HA 0.01 0.10 0.75 -0.75 4.34 4.44 2kdcA10 ALA 99 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2kdcA10 ALA 100 H 0.01 0.63 0.21 -0.55 8.40 8.70 2kdcA10 ALA 100 HA 0.00 0.01 0.35 -0.75 4.34 3.95 2kdcA10 ALA 100 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2kdcA10 VAL 101 H 0.00 0.62 -0.49 -0.55 8.24 7.82 2kdcA10 VAL 101 HA 0.00 0.06 0.51 -0.75 4.13 3.95 2kdcA10 VAL 101 HB 0.00 0.01 0.01 -0.04 2.12 2.11 2kdcA10 VAL 101 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.87 2kdcA10 VAL 101 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2kdcA10 LEU 102 H 0.00 0.30 -0.04 -0.55 8.37 8.08 2kdcA10 LEU 102 HA -0.00 0.05 0.41 -0.75 4.35 4.05 2kdcA10 LEU 102 HB2 0.00 0.07 0.19 -0.04 1.64 1.87 2kdcA10 LEU 102 HB3 0.00 0.03 0.16 -0.04 1.64 1.79 2kdcA10 LEU 102 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 2kdcA10 LEU 102 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 2kdcA10 LEU 102 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2kdcA10 ILE 103 H -0.00 0.51 -0.12 -0.55 8.25 8.09 2kdcA10 ILE 103 HA -0.01 0.04 0.44 -0.75 4.18 3.90 2kdcA10 ILE 103 HB -0.00 -0.05 0.05 -0.04 1.89 1.84 2kdcA10 ILE 103 HG12 0.00 0.10 -0.02 -0.04 1.49 1.53 2kdcA10 ILE 103 HG13 0.00 -0.05 -0.28 -0.04 1.21 0.84 2kdcA10 ILE 103 HG23 -0.00 0.07 0.03 -0.04 0.93 0.98 2kdcA10 ILE 103 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 2kdcA10 ALA 104 H -0.00 0.23 -0.86 -0.55 8.40 7.22 2kdcA10 ALA 104 HA 0.00 -0.06 0.40 -0.75 4.34 3.93 2kdcA10 ALA 104 HB3 -0.00 0.02 0.22 -0.04 1.41 1.60 2kdcA10 ILE 105 H -0.01 0.36 -0.27 -0.55 8.25 7.77 2kdcA10 ILE 105 HA -0.04 0.05 0.44 -0.75 4.18 3.87 2kdcA10 ILE 105 HB -0.03 -0.01 0.09 -0.04 1.89 1.90 2kdcA10 ILE 105 HG12 -0.03 0.02 -0.27 -0.04 1.49 1.17 2kdcA10 ILE 105 HG13 -0.05 -0.03 -0.00 -0.04 1.21 1.09 2kdcA10 ILE 105 HG23 -0.02 -0.04 0.13 -0.04 0.93 0.96 2kdcA10 ILE 105 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.81 2kdcA10 ILE 106 H -0.02 0.17 -0.12 -0.55 8.25 7.74 2kdcA10 ILE 106 HA -0.03 0.05 0.49 -0.75 4.18 3.94 2kdcA10 ILE 106 HB -0.01 -0.01 0.19 -0.04 1.89 2.02 2kdcA10 ILE 106 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 2kdcA10 ILE 106 HG13 -0.02 0.03 0.05 -0.04 1.21 1.23 2kdcA10 ILE 106 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2kdcA10 ILE 106 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 2kdcA10 VAL 107 H -0.01 1.01 -0.12 -0.55 8.24 8.58 2kdcA10 VAL 107 HA 0.00 0.05 0.52 -0.75 4.13 3.95 2kdcA10 VAL 107 HB 0.01 0.00 0.12 -0.04 2.12 2.22 2kdcA10 VAL 107 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2kdcA10 VAL 107 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 2kdcA10 ALA 108 H 0.02 0.40 0.17 -0.55 8.40 8.44 2kdcA10 ALA 108 HA 0.14 -0.04 0.35 -0.75 4.34 4.03 2kdcA10 ALA 108 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 2kdcA10 VAL 109 H -0.03 0.15 -1.13 -0.55 8.24 6.67 2kdcA10 VAL 109 HA -0.19 0.07 0.67 -0.75 4.13 3.93 2kdcA10 VAL 109 HB -0.06 0.05 0.23 -0.04 2.12 2.31 2kdcA10 VAL 109 HG13 -0.08 -0.02 -0.03 -0.04 0.97 0.80 2kdcA10 VAL 109 HG23 -0.11 -0.06 0.04 -0.04 0.95 0.78 2kdcA10 ILE 110 H -0.03 0.36 0.17 -0.55 8.25 8.20 2kdcA10 ILE 110 HA -0.05 -0.02 0.42 -0.75 4.18 3.77 2kdcA10 ILE 110 HB -0.04 0.15 0.22 -0.04 1.89 2.18 2kdcA10 ILE 110 HG12 -0.04 0.10 0.30 -0.04 1.49 1.81 2kdcA10 ILE 110 HG13 -0.04 -0.06 0.12 -0.04 1.21 1.19 2kdcA10 ILE 110 HG23 -0.11 -0.04 0.06 -0.04 0.93 0.81 2kdcA10 ILE 110 HD13 -0.05 -0.01 0.10 -0.04 0.88 0.87 2kdcA10 THR 111 H 0.05 0.83 -0.63 -0.55 8.28 7.98 2kdcA10 THR 111 HA -0.00 -0.05 0.39 -0.75 4.39 3.98 2kdcA10 THR 111 HB 0.27 0.10 -0.12 -0.04 4.32 4.54 2kdcA10 THR 111 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 2kdcA10 TRP 112 H 0.47 0.55 -0.06 -0.55 7.97 8.38 2kdcA10 TRP 112 HA -0.06 -0.03 0.38 -0.75 4.62 4.15 2kdcA10 TRP 112 HB2 -0.05 0.20 0.17 -0.04 3.23 3.51 2kdcA10 TRP 112 HB3 -0.04 -0.07 0.06 -0.04 3.23 3.14 2kdcA10 TRP 112 HD1 -0.04 -0.06 0.11 -0.04 7.22 7.19 2kdcA10 TRP 112 HE1 -0.02 -0.07 0.07 -0.04 10.20 10.14 2kdcA10 TRP 112 HE3 -0.02 -0.01 0.03 -0.04 7.59 7.55 2kdcA10 TRP 112 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.39 2kdcA10 TRP 112 HZ3 -0.00 -0.02 0.01 -0.04 7.13 7.08 2kdcA10 TRP 112 HH2 -0.00 -0.02 0.01 -0.04 7.19 7.14 2kdcA10 CYS 113 H 0.04 0.31 -0.71 -0.55 8.50 7.59 2kdcA10 CYS 113 HA -0.07 0.03 0.41 -0.75 4.58 4.19 2kdcA10 CYS 113 HB2 -0.13 -0.02 0.17 -0.04 2.97 2.95 2kdcA10 CYS 113 HB3 -0.36 0.06 0.23 -0.04 2.97 2.85 2kdcA10 ILE 114 H -0.28 0.41 0.07 -0.55 8.25 7.90 2kdcA10 ILE 114 HA -0.48 0.04 0.48 -0.75 4.18 3.46 2kdcA10 ILE 114 HB -0.29 -0.02 0.13 -0.04 1.89 1.67 2kdcA10 ILE 114 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.34 2kdcA10 ILE 114 HG13 -0.05 0.03 -0.28 -0.04 1.21 0.87 2kdcA10 ILE 114 HG23 -0.12 0.04 0.14 -0.04 0.93 0.95 2kdcA10 ILE 114 HD13 0.01 -0.02 0.03 -0.04 0.88 0.87 2kdcA10 LEU 115 H -0.11 0.54 -0.13 -0.55 8.37 8.13 2kdcA10 LEU 115 HA -0.06 0.00 0.35 -0.75 4.35 3.89 2kdcA10 LEU 115 HB2 -0.16 0.12 0.05 -0.04 1.64 1.60 2kdcA10 LEU 115 HB3 -0.26 0.06 0.03 -0.04 1.64 1.43 2kdcA10 LEU 115 HG -0.13 -0.03 0.02 -0.04 1.64 1.45 2kdcA10 LEU 115 HD13 -0.42 -0.01 -0.04 -0.04 0.93 0.42 2kdcA10 LEU 115 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 2kdcA10 LEU 116 H -0.06 0.54 -0.37 -0.55 8.37 7.95 2kdcA10 LEU 116 HA -0.36 0.01 0.51 -0.75 4.35 3.75 2kdcA10 LEU 116 HB2 0.13 0.19 0.26 -0.04 1.64 2.17 2kdcA10 LEU 116 HB3 0.09 -0.09 0.04 -0.04 1.64 1.64 2kdcA10 LEU 116 HG -0.03 0.01 0.09 -0.04 1.64 1.67 2kdcA10 LEU 116 HD13 0.21 -0.03 -0.07 -0.04 0.93 1.00 2kdcA10 LEU 116 HD23 -0.07 -0.03 0.03 -0.04 0.89 0.78 2kdcA10 TRP 117 H 0.27 0.52 -0.01 -0.55 7.97 8.20 2kdcA10 TRP 117 HA 0.01 0.09 0.44 -0.75 4.62 4.40 2kdcA10 TRP 117 HB2 -0.02 0.09 0.21 -0.04 3.23 3.48 2kdcA10 TRP 117 HB3 -0.03 -0.07 0.01 -0.04 3.23 3.10 2kdcA10 TRP 117 HD1 0.00 -0.07 0.07 -0.04 7.22 7.17 2kdcA10 TRP 117 HE1 0.01 -0.04 0.03 -0.04 10.20 10.15 2kdcA10 TRP 117 HE3 -0.03 0.00 0.01 -0.04 7.59 7.53 2kdcA10 TRP 117 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.40 2kdcA10 TRP 117 HZ3 -0.02 -0.05 0.00 -0.04 7.13 7.02 2kdcA10 TRP 117 HH2 -0.01 -0.05 0.00 -0.04 7.19 7.09 2kdcA10 SER 118 H 0.17 0.38 -0.61 -0.55 8.46 7.87 2kdcA10 SER 118 HA 0.13 -0.05 0.25 -0.75 4.49 4.07 2kdcA10 SER 118 HB2 0.20 0.22 0.07 -0.04 3.95 4.39 2kdcA10 SER 118 HB3 0.12 -0.10 0.03 -0.04 3.93 3.93 2kdcA10 HIS 119 H 0.29 0.53 -0.42 -0.55 8.41 8.26 2kdcA10 HIS 119 HA 0.07 -0.04 0.44 -0.75 4.63 4.34 2kdcA10 HIS 119 HB2 0.12 0.19 0.19 -0.04 3.26 3.72 2kdcA10 HIS 119 HB3 0.09 -0.11 0.03 -0.04 3.20 3.17 2kdcA10 HIS 119 HD2 0.04 -0.05 0.04 -0.04 6.97 6.95 2kdcA10 HIS 119 HE1 -0.03 -0.04 0.00 -0.04 7.75 7.64 2kdcA10 PHE 120 H 0.23 0.34 -0.05 -0.55 8.34 8.32 2kdcA10 PHE 120 HA 0.02 0.06 0.60 -0.75 4.62 4.55 2kdcA10 PHE 120 HB2 0.02 0.08 -0.12 -0.04 3.15 3.10 2kdcA10 PHE 120 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 2kdcA10 PHE 120 HD2 -0.05 0.05 -0.02 -0.04 7.28 7.22 2kdcA10 PHE 120 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.26 2kdcA10 PHE 120 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 2kdcA10 GLY 121 H -0.91 0.18 0.05 -0.55 8.43 7.20 2kdcA10 GLY 121 HA2 -0.80 0.07 0.26 -0.51 4.01 3.03 2kdcA10 GLY 121 HA3 -0.41 0.13 0.22 -0.51 4.01 3.44