============================================================================= 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 46.647 129.656-160.970 -99.200 -91.000 TYR 16 0.840 31.128 121.305-158.921 -99.200 -91.000 TRP 18 1.040 30.754 117.352-152.289 -99.200 -91.000 TRP6 18 1.020 32.073 119.167-151.446 -99.200 -91.000 TRP 25 1.040 31.503 103.038-159.862 -99.200 -91.000 TRP6 25 1.020 33.216 102.665-158.229 -99.200 -91.000 PHE 31 1.000 36.806 101.188-168.374 -99.200 -91.000 TRP 47 1.040 33.405 83.859-145.518 -99.200 -91.000 TRP6 47 1.020 35.437 84.685-144.552 -99.200 -91.000 TYR 86 0.840 46.833 98.845-175.622 -99.200 -91.000 HIS 87 0.900 44.118 89.166-173.012 -99.200 -91.000 TRP 112 1.040 29.263 64.624-160.553 -99.200 -91.000 TRP6 112 1.020 28.402 63.494-162.482 -99.200 -91.000 TRP 117 1.040 18.995 69.723-155.385 -99.200 -91.000 TRP6 117 1.020 19.952 69.317-153.226 -99.200 -91.000 HIS 119 0.900 19.531 64.195-154.918 -99.200 -91.000 PHE 120 1.000 12.232 66.310-154.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdcA9 ALA 1 HA 0.01 -0.12 0.23 -0.75 4.34 3.71 2kdcA9 ALA 1 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2kdcA9 ASN 2 H 0.01 0.11 0.07 -0.55 8.53 8.17 2kdcA9 ASN 2 HA 0.02 0.05 0.28 -0.75 4.76 4.36 2kdcA9 ASN 2 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 2kdcA9 ASN 2 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 2kdcA9 ASN 2 HD21 0.02 -0.01 -0.13 -0.04 7.03 6.86 2kdcA9 ASN 2 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2kdcA9 ASN 3 H 0.02 -0.03 -0.56 -0.55 8.53 7.42 2kdcA9 ASN 3 HA 0.02 -0.07 0.41 -0.75 4.76 4.38 2kdcA9 ASN 3 HB2 0.01 0.06 0.07 -0.04 2.88 2.98 2kdcA9 ASN 3 HB3 0.00 -0.01 -0.00 -0.04 2.79 2.74 2kdcA9 ASN 3 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2kdcA9 ASN 3 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 2kdcA9 THR 4 H 0.05 0.06 0.21 -0.55 8.28 8.05 2kdcA9 THR 4 HA 0.15 -0.18 0.47 -0.75 4.39 4.08 2kdcA9 THR 4 HB 0.01 -0.09 0.05 -0.04 4.32 4.24 2kdcA9 THR 4 HG23 -0.08 -0.02 -0.08 -0.04 1.22 1.01 2kdcA9 THR 5 H 0.20 -0.18 0.22 -0.55 8.28 7.97 2kdcA9 THR 5 HA 0.07 0.24 0.72 -0.75 4.39 4.67 2kdcA9 THR 5 HB 0.03 -0.00 0.01 -0.04 4.32 4.32 2kdcA9 THR 5 HG23 0.04 0.06 -0.43 -0.04 1.22 0.85 2kdcA9 GLY 6 H 0.09 0.08 0.24 -0.55 8.43 8.30 2kdcA9 GLY 6 HA2 -0.05 0.17 0.52 -0.51 4.01 4.13 2kdcA9 GLY 6 HA3 -0.14 0.12 0.38 -0.51 4.01 3.85 2kdcA9 PHE 7 H 0.29 -0.02 -0.19 -0.55 8.34 7.86 2kdcA9 PHE 7 HA -0.01 0.17 0.55 -0.75 4.62 4.58 2kdcA9 PHE 7 HB2 -0.00 -0.00 0.01 -0.04 3.15 3.11 2kdcA9 PHE 7 HB3 -0.00 0.08 0.01 -0.04 3.06 3.10 2kdcA9 PHE 7 HD2 -0.00 -0.09 0.06 -0.04 7.28 7.21 2kdcA9 PHE 7 HE2 -0.00 0.03 0.03 -0.04 7.38 7.39 2kdcA9 PHE 7 HZ -0.00 0.05 0.01 -0.04 7.32 7.33 2kdcA9 THR 8 H 0.14 0.09 -0.36 -0.55 8.28 7.60 2kdcA9 THR 8 HA 0.07 0.10 0.46 -0.75 4.39 4.26 2kdcA9 THR 8 HB 0.04 0.03 0.03 -0.04 4.32 4.38 2kdcA9 THR 8 HG23 0.07 0.00 -0.07 -0.04 1.22 1.18 2kdcA9 ARG 9 H 0.02 0.32 -0.20 -0.55 8.46 8.05 2kdcA9 ARG 9 HA 0.01 0.08 0.37 -0.75 4.34 4.05 2kdcA9 ARG 9 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 2kdcA9 ARG 9 HB3 -0.04 0.06 0.09 -0.04 1.80 1.88 2kdcA9 ARG 9 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 2kdcA9 ARG 9 HG3 0.00 0.02 0.03 -0.04 1.67 1.67 2kdcA9 ARG 9 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2kdcA9 ARG 9 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2kdcA9 ILE 10 H -0.04 0.28 -0.28 -0.55 8.25 7.67 2kdcA9 ILE 10 HA -0.06 0.07 0.41 -0.75 4.18 3.84 2kdcA9 ILE 10 HB -0.05 0.00 0.00 -0.04 1.89 1.80 2kdcA9 ILE 10 HG12 -0.05 0.00 0.14 -0.04 1.49 1.54 2kdcA9 ILE 10 HG13 0.01 0.09 0.06 -0.04 1.21 1.33 2kdcA9 ILE 10 HG23 -0.09 0.03 0.05 -0.04 0.93 0.88 2kdcA9 ILE 10 HD13 -0.08 -0.02 0.05 -0.04 0.88 0.79 2kdcA9 ILE 11 H 0.02 0.34 -0.29 -0.55 8.25 7.77 2kdcA9 ILE 11 HA -0.00 0.04 0.41 -0.75 4.18 3.87 2kdcA9 ILE 11 HB 0.04 0.04 0.22 -0.04 1.89 2.15 2kdcA9 ILE 11 HG12 0.04 -0.04 0.03 -0.04 1.49 1.49 2kdcA9 ILE 11 HG13 0.07 0.10 0.11 -0.04 1.21 1.44 2kdcA9 ILE 11 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2kdcA9 ILE 11 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.80 2kdcA9 LYS 12 H 0.02 0.83 -0.05 -0.55 8.42 8.66 2kdcA9 LYS 12 HA 0.05 0.02 0.45 -0.75 4.32 4.08 2kdcA9 LYS 12 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 2kdcA9 LYS 12 HB3 0.05 0.05 0.09 -0.04 1.79 1.94 2kdcA9 LYS 12 HG2 0.11 -0.01 -0.09 -0.04 1.46 1.43 2kdcA9 LYS 12 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 2kdcA9 LYS 12 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 2kdcA9 LYS 12 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 2kdcA9 LYS 12 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2kdcA9 LYS 12 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2kdcA9 ALA 13 H -0.02 0.69 -0.17 -0.55 8.40 8.35 2kdcA9 ALA 13 HA -0.06 0.01 0.40 -0.75 4.34 3.93 2kdcA9 ALA 13 HB3 -0.11 0.00 0.09 -0.04 1.41 1.35 2kdcA9 ALA 14 H -0.15 0.47 -0.42 -0.55 8.40 7.75 2kdcA9 ALA 14 HA -0.36 0.00 0.51 -0.75 4.34 3.73 2kdcA9 ALA 14 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 2kdcA9 GLY 15 H -0.13 0.35 -0.37 -0.55 8.43 7.72 2kdcA9 GLY 15 HA2 -0.04 -0.01 0.37 -0.51 4.01 3.82 2kdcA9 GLY 15 HA3 0.04 0.08 0.33 -0.51 4.01 3.95 2kdcA9 TYR 16 H -0.66 0.29 -0.74 -0.55 8.29 6.63 2kdcA9 TYR 16 HA -1.68 0.12 0.85 -0.75 4.56 3.09 2kdcA9 TYR 16 HB2 -0.33 -0.12 0.17 -0.04 3.06 2.75 2kdcA9 TYR 16 HB3 -0.20 0.06 -0.06 -0.04 2.98 2.73 2kdcA9 TYR 16 HD2 -0.16 -0.11 -0.00 -0.04 7.15 6.84 2kdcA9 TYR 16 HE2 -0.08 0.03 -0.01 -0.04 6.85 6.75 2kdcA9 SER 17 H -1.09 0.64 -0.06 -0.55 8.46 7.40 2kdcA9 SER 17 HA -0.47 0.13 0.49 -0.75 4.49 3.89 2kdcA9 SER 17 HB2 -0.18 -0.01 0.07 -0.04 3.95 3.78 2kdcA9 SER 17 HB3 -0.33 0.16 0.23 -0.04 3.93 3.94 2kdcA9 TRP 18 H -0.61 0.20 -0.03 -0.55 7.97 6.99 2kdcA9 TRP 18 HA 0.01 0.08 0.39 -0.75 4.62 4.34 2kdcA9 TRP 18 HB2 0.02 0.03 0.01 -0.04 3.23 3.25 2kdcA9 TRP 18 HB3 0.01 0.05 0.11 -0.04 3.23 3.36 2kdcA9 TRP 18 HD1 0.04 0.05 -0.17 -0.04 7.22 7.10 2kdcA9 TRP 18 HE1 0.07 0.05 0.04 -0.04 10.20 10.31 2kdcA9 TRP 18 HE3 0.01 -0.03 0.07 -0.04 7.59 7.59 2kdcA9 TRP 18 HZ2 0.07 -0.03 0.14 -0.04 7.44 7.58 2kdcA9 TRP 18 HZ3 0.01 -0.02 0.05 -0.04 7.13 7.14 2kdcA9 TRP 18 HH2 0.04 -0.02 0.15 -0.04 7.19 7.32 2kdcA9 LYS 19 H -0.68 0.12 -0.45 -0.55 8.42 6.86 2kdcA9 LYS 19 HA 0.23 0.06 0.45 -0.75 4.32 4.31 2kdcA9 LYS 19 HB2 0.21 -0.03 0.08 -0.04 1.87 2.10 2kdcA9 LYS 19 HB3 0.08 0.19 0.07 -0.04 1.79 2.10 2kdcA9 LYS 19 HG2 0.10 -0.01 -0.07 -0.04 1.46 1.44 2kdcA9 LYS 19 HG3 0.16 -0.02 0.06 -0.04 1.46 1.61 2kdcA9 LYS 19 HD2 0.12 -0.00 0.01 -0.04 1.69 1.78 2kdcA9 LYS 19 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 2kdcA9 LYS 19 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2kdcA9 LYS 19 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 2kdcA9 GLY 20 H -0.12 0.40 -0.18 -0.55 8.43 7.99 2kdcA9 GLY 20 HA2 0.05 0.04 0.53 -0.51 4.01 4.12 2kdcA9 GLY 20 HA3 -0.04 0.10 0.34 -0.51 4.01 3.90 2kdcA9 LEU 21 H 0.03 0.25 -0.65 -0.55 8.37 7.45 2kdcA9 LEU 21 HA 0.05 0.06 0.50 -0.75 4.35 4.21 2kdcA9 LEU 21 HB2 0.08 0.06 0.11 -0.04 1.64 1.85 2kdcA9 LEU 21 HB3 0.11 0.12 0.18 -0.04 1.64 2.01 2kdcA9 LEU 21 HG 0.12 -0.06 -0.07 -0.04 1.64 1.59 2kdcA9 LEU 21 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 2kdcA9 LEU 21 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 2kdcA9 ARG 22 H 0.10 0.39 -0.03 -0.55 8.46 8.36 2kdcA9 ARG 22 HA 0.12 0.05 0.46 -0.75 4.34 4.22 2kdcA9 ARG 22 HB2 0.03 -0.02 0.06 -0.04 1.90 1.92 2kdcA9 ARG 22 HB3 0.04 0.02 0.11 -0.04 1.80 1.93 2kdcA9 ARG 22 HG2 0.09 0.13 0.18 -0.04 1.67 2.04 2kdcA9 ARG 22 HG3 0.07 0.02 -0.08 -0.04 1.67 1.64 2kdcA9 ARG 22 HD2 0.06 -0.02 0.04 -0.04 3.22 3.25 2kdcA9 ARG 22 HD3 0.08 0.02 0.06 -0.04 3.22 3.34 2kdcA9 ALA 23 H 0.08 0.21 -0.51 -0.55 8.40 7.63 2kdcA9 ALA 23 HA 0.09 0.05 0.40 -0.75 4.34 4.13 2kdcA9 ALA 23 HB3 0.06 0.07 0.07 -0.04 1.41 1.57 2kdcA9 ALA 24 H 0.10 0.35 -0.49 -0.55 8.40 7.82 2kdcA9 ALA 24 HA 0.05 0.15 0.29 -0.75 4.34 4.08 2kdcA9 ALA 24 HB3 0.06 0.06 0.08 -0.04 1.41 1.56 2kdcA9 TRP 25 H 0.30 0.34 -0.24 -0.55 7.97 7.82 2kdcA9 TRP 25 HA -0.02 -0.06 0.28 -0.75 4.62 4.06 2kdcA9 TRP 25 HB2 -0.00 0.06 0.12 -0.04 3.23 3.37 2kdcA9 TRP 25 HB3 -0.00 0.09 0.00 -0.04 3.23 3.28 2kdcA9 TRP 25 HD1 -0.02 0.02 -0.21 -0.04 7.22 6.97 2kdcA9 TRP 25 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.05 2kdcA9 TRP 25 HE3 -0.01 0.04 0.01 -0.04 7.59 7.59 2kdcA9 TRP 25 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.33 2kdcA9 TRP 25 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.08 2kdcA9 TRP 25 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.12 2kdcA9 ILE 26 H 0.22 0.28 -0.51 -0.55 8.25 7.68 2kdcA9 ILE 26 HA 0.13 0.06 0.68 -0.75 4.18 4.29 2kdcA9 ILE 26 HB 0.09 -0.01 0.06 -0.04 1.89 1.99 2kdcA9 ILE 26 HG12 0.13 0.01 0.08 -0.04 1.49 1.66 2kdcA9 ILE 26 HG13 0.08 0.17 -0.03 -0.04 1.21 1.40 2kdcA9 ILE 26 HG23 0.15 -0.00 -0.04 -0.04 0.93 1.00 2kdcA9 ILE 26 HD13 0.07 -0.02 -0.00 -0.04 0.88 0.88 2kdcA9 ASN 27 H 0.09 0.29 -0.17 -0.55 8.53 8.19 2kdcA9 ASN 27 HA 0.05 0.12 0.81 -0.75 4.76 4.99 2kdcA9 ASN 27 HB2 0.05 -0.00 0.06 -0.04 2.88 2.95 2kdcA9 ASN 27 HB3 0.05 -0.04 0.09 -0.04 2.79 2.85 2kdcA9 ASN 27 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 2kdcA9 ASN 27 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 2kdcA9 GLU 28 H 0.04 0.00 -0.56 -0.55 8.60 7.53 2kdcA9 GLU 28 HA 0.07 0.07 0.42 -0.75 4.29 4.10 2kdcA9 GLU 28 HB2 0.01 0.25 0.05 -0.04 2.09 2.36 2kdcA9 GLU 28 HB3 -0.04 -0.13 -0.06 -0.04 1.99 1.71 2kdcA9 GLU 28 HG2 0.05 -0.00 0.02 -0.04 2.34 2.36 2kdcA9 GLU 28 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 2kdcA9 ALA 29 H -0.18 0.33 0.00 -0.55 8.40 8.01 2kdcA9 ALA 29 HA -0.57 0.03 0.51 -0.75 4.34 3.56 2kdcA9 ALA 29 HB3 -0.74 0.02 0.10 -0.04 1.41 0.74 2kdcA9 ALA 30 H -0.05 -0.06 -0.89 -0.55 8.40 6.86 2kdcA9 ALA 30 HA -0.01 0.11 0.43 -0.75 4.34 4.11 2kdcA9 ALA 30 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 2kdcA9 PHE 31 H 0.19 0.17 -0.46 -0.55 8.34 7.69 2kdcA9 PHE 31 HA -0.02 0.13 0.65 -0.75 4.62 4.63 2kdcA9 PHE 31 HB2 -0.02 0.01 0.03 -0.04 3.15 3.12 2kdcA9 PHE 31 HB3 -0.02 0.06 0.06 -0.04 3.06 3.11 2kdcA9 PHE 31 HD2 -0.04 0.07 -0.03 -0.04 7.28 7.24 2kdcA9 PHE 31 HE2 -0.06 0.07 -0.00 -0.04 7.38 7.35 2kdcA9 PHE 31 HZ -0.06 0.02 0.00 -0.04 7.32 7.24 2kdcA9 ARG 32 H -2.32 0.09 0.04 -0.55 8.46 5.72 2kdcA9 ARG 32 HA -0.43 0.06 0.42 -0.75 4.34 3.63 2kdcA9 ARG 32 HB2 -1.68 0.01 0.16 -0.04 1.90 0.35 2kdcA9 ARG 32 HB3 -0.78 0.04 0.10 -0.04 1.80 1.12 2kdcA9 ARG 32 HG2 -0.28 -0.06 0.11 -0.04 1.67 1.40 2kdcA9 ARG 32 HG3 -0.22 0.01 0.08 -0.04 1.67 1.50 2kdcA9 ARG 32 HD2 -0.33 0.00 0.01 -0.04 3.22 2.86 2kdcA9 ARG 32 HD3 -0.15 0.02 0.02 -0.04 3.22 3.06 2kdcA9 GLN 33 H -0.44 0.80 -0.40 -0.55 8.47 7.88 2kdcA9 GLN 33 HA -0.16 -0.01 0.40 -0.75 4.36 3.84 2kdcA9 GLN 33 HB2 -0.27 0.06 -0.04 -0.04 2.15 1.86 2kdcA9 GLN 33 HB3 -0.03 0.14 0.08 -0.04 2.02 2.17 2kdcA9 GLN 33 HG2 0.18 -0.01 -0.28 -0.04 2.40 2.24 2kdcA9 GLN 33 HG3 0.52 -0.07 -0.05 -0.04 2.39 2.76 2kdcA9 GLN 33 HE21 0.34 -0.03 -0.08 -0.04 6.97 7.16 2kdcA9 GLN 33 HE22 0.16 0.12 0.02 -0.04 7.69 7.94 2kdcA9 GLU 34 H -0.04 0.36 -0.09 -0.55 8.60 8.28 2kdcA9 GLU 34 HA 0.03 -0.01 0.33 -0.75 4.29 3.89 2kdcA9 GLU 34 HB2 0.02 0.22 0.14 -0.04 2.09 2.42 2kdcA9 GLU 34 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2kdcA9 GLU 34 HG2 0.04 -0.05 0.10 -0.04 2.34 2.39 2kdcA9 GLU 34 HG3 0.03 0.11 0.19 -0.04 2.34 2.64 2kdcA9 GLY 35 H -0.07 0.15 -1.12 -0.55 8.43 6.84 2kdcA9 GLY 35 HA2 -0.00 0.07 0.70 -0.51 4.01 4.27 2kdcA9 GLY 35 HA3 -0.03 0.03 0.27 -0.51 4.01 3.76 2kdcA9 VAL 36 H -0.08 0.83 0.34 -0.55 8.24 8.78 2kdcA9 VAL 36 HA -0.01 -0.01 0.39 -0.75 4.13 3.74 2kdcA9 VAL 36 HB 0.03 0.05 0.21 -0.04 2.12 2.37 2kdcA9 VAL 36 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.00 2kdcA9 VAL 36 HG23 -0.16 0.02 0.04 -0.04 0.95 0.81 2kdcA9 ALA 37 H 0.04 0.50 -0.51 -0.55 8.40 7.88 2kdcA9 ALA 37 HA 0.05 0.02 0.46 -0.75 4.34 4.12 2kdcA9 ALA 37 HB3 0.05 0.04 0.01 -0.04 1.41 1.46 2kdcA9 VAL 38 H 0.02 0.31 0.01 -0.55 8.24 8.03 2kdcA9 VAL 38 HA 0.02 -0.02 0.32 -0.75 4.13 3.70 2kdcA9 VAL 38 HB 0.01 0.11 0.24 -0.04 2.12 2.44 2kdcA9 VAL 38 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 2kdcA9 VAL 38 HG23 0.01 -0.01 0.08 -0.04 0.95 0.99 2kdcA9 LEU 39 H 0.02 0.20 -1.20 -0.55 8.37 6.84 2kdcA9 LEU 39 HA 0.02 0.08 0.73 -0.75 4.35 4.43 2kdcA9 LEU 39 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 2kdcA9 LEU 39 HB3 0.02 0.15 0.15 -0.04 1.64 1.91 2kdcA9 LEU 39 HG 0.02 -0.05 -0.03 -0.04 1.64 1.54 2kdcA9 LEU 39 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 2kdcA9 LEU 39 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2kdcA9 LEU 40 H 0.03 0.52 0.33 -0.55 8.37 8.71 2kdcA9 LEU 40 HA 0.03 0.00 0.50 -0.75 4.35 4.13 2kdcA9 LEU 40 HB2 0.05 0.12 0.23 -0.04 1.64 1.99 2kdcA9 LEU 40 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 2kdcA9 LEU 40 HG 0.01 -0.04 0.06 -0.04 1.64 1.64 2kdcA9 LEU 40 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 2kdcA9 LEU 40 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2kdcA9 ALA 41 H 0.02 0.92 -0.12 -0.55 8.40 8.68 2kdcA9 ALA 41 HA 0.01 0.05 0.41 -0.75 4.34 4.06 2kdcA9 ALA 41 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 2kdcA9 VAL 42 H 0.03 0.28 -0.56 -0.55 8.24 7.43 2kdcA9 VAL 42 HA 0.03 0.05 0.55 -0.75 4.13 4.01 2kdcA9 VAL 42 HB 0.03 0.18 0.27 -0.04 2.12 2.55 2kdcA9 VAL 42 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 2kdcA9 VAL 42 HG23 0.02 -0.03 0.09 -0.04 0.95 1.00 2kdcA9 VAL 43 H 0.04 0.49 -0.04 -0.55 8.24 8.18 2kdcA9 VAL 43 HA 0.08 0.01 0.36 -0.75 4.13 3.83 2kdcA9 VAL 43 HB 0.03 0.13 0.16 -0.04 2.12 2.41 2kdcA9 VAL 43 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.92 2kdcA9 VAL 43 HG23 0.04 0.05 0.09 -0.04 0.95 1.10 2kdcA9 ILE 44 H 0.04 0.25 -0.39 -0.55 8.25 7.60 2kdcA9 ILE 44 HA 0.09 0.05 0.50 -0.75 4.18 4.07 2kdcA9 ILE 44 HB 0.01 0.00 0.01 -0.04 1.89 1.87 2kdcA9 ILE 44 HG12 0.02 0.04 0.07 -0.04 1.49 1.58 2kdcA9 ILE 44 HG13 0.03 0.15 0.05 -0.04 1.21 1.40 2kdcA9 ILE 44 HG23 -0.05 0.00 0.02 -0.04 0.93 0.87 2kdcA9 ILE 44 HD13 -0.00 -0.04 0.02 -0.04 0.88 0.81 2kdcA9 ALA 45 H 0.06 0.25 -0.19 -0.55 8.40 7.96 2kdcA9 ALA 45 HA 0.05 0.15 0.47 -0.75 4.34 4.26 2kdcA9 ALA 45 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 2kdcA9 CYS 46 H 0.08 0.68 -0.13 -0.55 8.50 8.58 2kdcA9 CYS 46 HA 0.04 -0.02 0.32 -0.75 4.58 4.16 2kdcA9 CYS 46 HB2 0.05 -0.04 0.07 -0.04 2.97 3.01 2kdcA9 CYS 46 HB3 0.11 0.10 0.08 -0.04 2.97 3.22 2kdcA9 TRP 47 H 0.27 0.29 -0.24 -0.55 7.97 7.74 2kdcA9 TRP 47 HA 0.00 -0.06 0.37 -0.75 4.62 4.18 2kdcA9 TRP 47 HB2 0.00 0.04 0.19 -0.04 3.23 3.42 2kdcA9 TRP 47 HB3 -0.00 0.12 0.12 -0.04 3.23 3.43 2kdcA9 TRP 47 HD1 -0.00 0.02 -0.16 -0.04 7.22 7.04 2kdcA9 TRP 47 HE1 -0.00 -0.04 0.02 -0.04 10.20 10.14 2kdcA9 TRP 47 HE3 0.00 0.05 0.04 -0.04 7.59 7.63 2kdcA9 TRP 47 HZ2 0.00 -0.02 0.02 -0.04 7.44 7.39 2kdcA9 TRP 47 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 2kdcA9 TRP 47 HH2 0.00 -0.03 0.01 -0.04 7.19 7.13 2kdcA9 LEU 48 H 0.19 0.52 -0.47 -0.55 8.37 8.06 2kdcA9 LEU 48 HA 0.08 -0.00 0.56 -0.75 4.35 4.23 2kdcA9 LEU 48 HB2 0.10 -0.10 0.01 -0.04 1.64 1.61 2kdcA9 LEU 48 HB3 0.26 0.08 -0.14 -0.04 1.64 1.81 2kdcA9 LEU 48 HG 0.15 0.30 0.07 -0.04 1.64 2.12 2kdcA9 LEU 48 HD13 0.05 -0.09 -0.11 -0.04 0.93 0.74 2kdcA9 LEU 48 HD23 0.12 -0.03 -0.07 -0.04 0.89 0.86 2kdcA9 ASP 49 H 0.03 0.12 0.06 -0.55 8.40 8.06 2kdcA9 ASP 49 HA 0.02 0.18 0.89 -0.75 4.63 4.96 2kdcA9 ASP 49 HB2 -0.01 -0.06 0.16 -0.04 2.71 2.76 2kdcA9 ASP 49 HB3 0.01 0.09 0.04 -0.04 2.70 2.80 2kdcA9 VAL 50 H 0.01 0.38 -0.18 -0.55 8.24 7.91 2kdcA9 VAL 50 HA -0.03 0.06 0.59 -0.75 4.13 3.98 2kdcA9 VAL 50 HB -0.02 0.11 -0.22 -0.04 2.12 1.95 2kdcA9 VAL 50 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 2kdcA9 VAL 50 HG23 -0.03 -0.02 -0.06 -0.04 0.95 0.79 2kdcA9 ASP 51 H -0.03 0.18 -0.01 -0.55 8.40 7.98 2kdcA9 ASP 51 HA -0.01 -0.00 0.45 -0.75 4.63 4.32 2kdcA9 ASP 51 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.65 2kdcA9 ASP 51 HB3 -0.00 0.24 0.16 -0.04 2.70 3.06 2kdcA9 ALA 52 H -0.02 0.14 0.12 -0.55 8.40 8.10 2kdcA9 ALA 52 HA -0.02 0.14 0.40 -0.75 4.34 4.11 2kdcA9 ALA 52 HB3 -0.01 0.02 0.15 -0.04 1.41 1.52 2kdcA9 ILE 53 H -0.01 0.22 0.19 -0.55 8.25 8.09 2kdcA9 ILE 53 HA -0.01 0.09 0.40 -0.75 4.18 3.91 2kdcA9 ILE 53 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2kdcA9 ILE 53 HG12 -0.00 0.10 0.05 -0.04 1.49 1.60 2kdcA9 ILE 53 HG13 -0.01 -0.27 0.10 -0.04 1.21 0.99 2kdcA9 ILE 53 HG23 -0.01 0.03 0.10 -0.04 0.93 1.02 2kdcA9 ILE 53 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 2kdcA9 THR 54 H -0.01 0.07 -0.41 -0.55 8.28 7.38 2kdcA9 THR 54 HA -0.00 0.04 0.29 -0.75 4.39 3.97 2kdcA9 THR 54 HB -0.01 0.08 -0.06 -0.04 4.32 4.29 2kdcA9 THR 54 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 2kdcA9 ARG 55 H -0.01 0.51 -0.53 -0.55 8.46 7.87 2kdcA9 ARG 55 HA -0.00 0.08 0.58 -0.75 4.34 4.25 2kdcA9 ARG 55 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 2kdcA9 ARG 55 HB3 -0.01 0.08 0.01 -0.04 1.80 1.84 2kdcA9 ARG 55 HG2 -0.00 -0.05 -0.09 -0.04 1.67 1.49 2kdcA9 ARG 55 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 2kdcA9 ARG 55 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2kdcA9 ARG 55 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.17 2kdcA9 VAL 56 H -0.01 0.21 0.05 -0.55 8.24 7.94 2kdcA9 VAL 56 HA -0.00 0.04 0.41 -0.75 4.13 3.83 2kdcA9 VAL 56 HB -0.00 -0.02 0.10 -0.04 2.12 2.15 2kdcA9 VAL 56 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.91 2kdcA9 VAL 56 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 2kdcA9 LEU 57 H -0.00 1.05 -0.22 -0.55 8.37 8.66 2kdcA9 LEU 57 HA 0.00 -0.01 0.33 -0.75 4.35 3.91 2kdcA9 LEU 57 HB2 -0.00 -0.02 -0.12 -0.04 1.64 1.45 2kdcA9 LEU 57 HB3 -0.00 0.16 0.02 -0.04 1.64 1.77 2kdcA9 LEU 57 HG 0.00 -0.10 -0.06 -0.04 1.64 1.44 2kdcA9 LEU 57 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2kdcA9 LEU 57 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2kdcA9 LEU 58 H -0.00 0.39 -0.28 -0.55 8.37 7.93 2kdcA9 LEU 58 HA 0.00 -0.02 0.40 -0.75 4.35 3.97 2kdcA9 LEU 58 HB2 0.00 0.26 0.19 -0.04 1.64 2.05 2kdcA9 LEU 58 HB3 0.00 -0.03 0.00 -0.04 1.64 1.58 2kdcA9 LEU 58 HG -0.00 0.02 0.08 -0.04 1.64 1.69 2kdcA9 LEU 58 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2kdcA9 LEU 58 HD23 -0.00 0.03 0.11 -0.04 0.89 0.98 2kdcA9 ILE 59 H 0.00 0.30 -0.20 -0.55 8.25 7.80 2kdcA9 ILE 59 HA 0.01 0.00 0.42 -0.75 4.18 3.85 2kdcA9 ILE 59 HB 0.01 0.13 0.12 -0.04 1.89 2.10 2kdcA9 ILE 59 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 2kdcA9 ILE 59 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 2kdcA9 ILE 59 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 2kdcA9 ILE 59 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2kdcA9 SER 60 H 0.00 0.48 -0.27 -0.55 8.46 8.13 2kdcA9 SER 60 HA 0.01 0.06 0.54 -0.75 4.49 4.34 2kdcA9 SER 60 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 2kdcA9 SER 60 HB3 0.00 -0.02 0.17 -0.04 3.93 4.05 2kdcA9 SER 61 H 0.00 0.96 0.19 -0.55 8.46 9.08 2kdcA9 SER 61 HA 0.01 0.03 0.48 -0.75 4.49 4.25 2kdcA9 SER 61 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2kdcA9 SER 61 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2kdcA9 VAL 62 H 0.01 0.55 0.10 -0.55 8.24 8.35 2kdcA9 VAL 62 HA 0.01 -0.02 0.37 -0.75 4.13 3.74 2kdcA9 VAL 62 HB 0.01 0.08 0.19 -0.04 2.12 2.36 2kdcA9 VAL 62 HG13 0.01 -0.07 -0.07 -0.04 0.97 0.81 2kdcA9 VAL 62 HG23 0.02 -0.03 0.04 -0.04 0.95 0.94 2kdcA9 MET 63 H 0.01 0.27 -0.72 -0.55 8.47 7.49 2kdcA9 MET 63 HA 0.01 -0.02 0.45 -0.75 4.52 4.21 2kdcA9 MET 63 HB2 0.01 0.07 0.18 -0.04 2.15 2.37 2kdcA9 MET 63 HB3 0.01 0.18 0.20 -0.04 2.03 2.39 2kdcA9 MET 63 HG2 0.01 -0.11 0.06 -0.04 2.63 2.55 2kdcA9 MET 63 HG3 0.01 -0.02 0.02 -0.04 2.56 2.53 2kdcA9 MET 63 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 2kdcA9 LEU 64 H 0.01 0.48 -0.09 -0.55 8.37 8.22 2kdcA9 LEU 64 HA 0.01 0.03 0.47 -0.75 4.35 4.10 2kdcA9 LEU 64 HB2 0.01 0.16 0.25 -0.04 1.64 2.02 2kdcA9 LEU 64 HB3 0.01 -0.02 0.17 -0.04 1.64 1.76 2kdcA9 LEU 64 HG 0.00 -0.02 0.02 -0.04 1.64 1.61 2kdcA9 LEU 64 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2kdcA9 LEU 64 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2kdcA9 VAL 65 H 0.01 0.58 0.01 -0.55 8.24 8.30 2kdcA9 VAL 65 HA 0.01 0.06 0.45 -0.75 4.13 3.89 2kdcA9 VAL 65 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 2kdcA9 VAL 65 HG13 0.01 0.03 0.03 -0.04 0.97 1.01 2kdcA9 VAL 65 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2kdcA9 MET 66 H 0.01 0.48 -0.34 -0.55 8.47 8.08 2kdcA9 MET 66 HA 0.02 -0.06 0.54 -0.75 4.52 4.27 2kdcA9 MET 66 HB2 0.02 0.17 0.26 -0.04 2.15 2.55 2kdcA9 MET 66 HB3 0.02 -0.16 0.11 -0.04 2.03 1.96 2kdcA9 MET 66 HG2 0.02 -0.00 0.13 -0.04 2.63 2.73 2kdcA9 MET 66 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 2kdcA9 MET 66 HE3 0.03 0.01 0.04 -0.04 2.10 2.14 2kdcA9 ILE 67 H 0.01 0.48 -0.40 -0.55 8.25 7.79 2kdcA9 ILE 67 HA 0.01 -0.07 0.41 -0.75 4.18 3.78 2kdcA9 ILE 67 HB 0.01 0.19 0.27 -0.04 1.89 2.32 2kdcA9 ILE 67 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 2kdcA9 ILE 67 HG13 0.01 -0.04 0.09 -0.04 1.21 1.23 2kdcA9 ILE 67 HG23 0.01 -0.05 -0.03 -0.04 0.93 0.82 2kdcA9 ILE 67 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2kdcA9 VAL 68 H 0.01 0.33 -0.36 -0.55 8.24 7.67 2kdcA9 VAL 68 HA 0.01 0.11 0.60 -0.75 4.13 4.10 2kdcA9 VAL 68 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 2kdcA9 VAL 68 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 2kdcA9 VAL 68 HG23 0.01 0.01 0.10 -0.04 0.95 1.02 2kdcA9 GLU 69 H 0.01 0.17 -0.31 -0.55 8.60 7.93 2kdcA9 GLU 69 HA 0.01 0.19 0.73 -0.75 4.29 4.47 2kdcA9 GLU 69 HB2 0.02 -0.07 0.28 -0.04 2.09 2.27 2kdcA9 GLU 69 HB3 0.02 0.00 0.05 -0.04 1.99 2.03 2kdcA9 GLU 69 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 2kdcA9 GLU 69 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 2kdcA9 ILE 70 H 0.02 0.17 0.26 -0.55 8.25 8.14 2kdcA9 ILE 70 HA 0.02 0.01 0.40 -0.75 4.18 3.86 2kdcA9 ILE 70 HB 0.02 0.15 0.15 -0.04 1.89 2.17 2kdcA9 ILE 70 HG12 0.03 -0.03 0.15 -0.04 1.49 1.60 2kdcA9 ILE 70 HG13 0.03 0.03 0.09 -0.04 1.21 1.31 2kdcA9 ILE 70 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2kdcA9 ILE 70 HD13 0.04 -0.00 0.05 -0.04 0.88 0.93 2kdcA9 LEU 71 H 0.01 0.39 -0.13 -0.55 8.37 8.10 2kdcA9 LEU 71 HA 0.01 -0.05 0.42 -0.75 4.35 3.97 2kdcA9 LEU 71 HB2 0.01 0.00 0.23 -0.04 1.64 1.84 2kdcA9 LEU 71 HB3 0.01 0.18 0.07 -0.04 1.64 1.85 2kdcA9 LEU 71 HG 0.00 -0.08 0.10 -0.04 1.64 1.62 2kdcA9 LEU 71 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 2kdcA9 LEU 71 HD23 0.00 0.00 0.02 -0.04 0.89 0.88 2kdcA9 ASN 72 H 0.01 0.19 -0.71 -0.55 8.53 7.48 2kdcA9 ASN 72 HA 0.00 -0.02 0.47 -0.75 4.76 4.46 2kdcA9 ASN 72 HB2 0.01 0.02 0.15 -0.04 2.88 3.01 2kdcA9 ASN 72 HB3 0.01 0.12 0.21 -0.04 2.79 3.08 2kdcA9 ASN 72 HD21 0.00 -0.02 0.09 -0.04 7.03 7.06 2kdcA9 ASN 72 HD22 0.00 -0.05 0.07 -0.04 7.74 7.72 2kdcA9 SER 73 H 0.01 0.41 -0.54 -0.55 8.46 7.79 2kdcA9 SER 73 HA 0.01 0.09 0.68 -0.75 4.49 4.50 2kdcA9 SER 73 HB2 0.01 -0.01 0.20 -0.04 3.95 4.10 2kdcA9 SER 73 HB3 0.01 -0.07 0.03 -0.04 3.93 3.86 2kdcA9 ALA 74 H 0.01 0.84 0.24 -0.55 8.40 8.94 2kdcA9 ALA 74 HA -0.00 0.03 0.46 -0.75 4.34 4.08 2kdcA9 ALA 74 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 2kdcA9 ILE 75 H 0.00 0.49 -0.04 -0.55 8.25 8.14 2kdcA9 ILE 75 HA -0.00 -0.01 0.35 -0.75 4.18 3.76 2kdcA9 ILE 75 HB -0.00 -0.03 0.05 -0.04 1.89 1.86 2kdcA9 ILE 75 HG12 0.00 0.05 -0.01 -0.04 1.49 1.50 2kdcA9 ILE 75 HG13 -0.00 0.04 -0.20 -0.04 1.21 1.02 2kdcA9 ILE 75 HG23 0.00 -0.02 0.10 -0.04 0.93 0.97 2kdcA9 ILE 75 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 2kdcA9 GLU 76 H -0.00 0.21 -0.76 -0.55 8.60 7.50 2kdcA9 GLU 76 HA -0.01 0.07 0.58 -0.75 4.29 4.18 2kdcA9 GLU 76 HB2 -0.00 0.19 0.16 -0.04 2.09 2.40 2kdcA9 GLU 76 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.90 2kdcA9 GLU 76 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 2kdcA9 GLU 76 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 2kdcA9 ALA 77 H -0.01 0.40 -0.05 -0.55 8.40 8.19 2kdcA9 ALA 77 HA -0.02 -0.06 0.50 -0.75 4.34 4.00 2kdcA9 ALA 77 HB3 -0.02 0.09 0.19 -0.04 1.41 1.62 2kdcA9 VAL 78 H -0.01 0.51 -0.03 -0.55 8.24 8.15 2kdcA9 VAL 78 HA -0.02 -0.04 0.32 -0.75 4.13 3.63 2kdcA9 VAL 78 HB -0.01 -0.04 0.07 -0.04 2.12 2.09 2kdcA9 VAL 78 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 2kdcA9 VAL 78 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.87 2kdcA9 VAL 79 H -0.01 0.11 -0.74 -0.55 8.24 7.05 2kdcA9 VAL 79 HA -0.01 0.05 0.59 -0.75 4.13 4.00 2kdcA9 VAL 79 HB -0.01 0.09 0.14 -0.04 2.12 2.30 2kdcA9 VAL 79 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.91 2kdcA9 VAL 79 HG23 -0.01 0.04 0.03 -0.04 0.95 0.98 2kdcA9 ASP 80 H -0.01 0.41 -0.03 -0.55 8.40 8.22 2kdcA9 ASP 80 HA -0.01 0.06 0.62 -0.75 4.63 4.55 2kdcA9 ASP 80 HB2 -0.02 -0.11 0.32 -0.04 2.71 2.86 2kdcA9 ASP 80 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.74 2kdcA9 ARG 81 H -0.03 0.09 0.17 -0.55 8.46 8.14 2kdcA9 ARG 81 HA -0.03 0.20 0.75 -0.75 4.34 4.51 2kdcA9 ARG 81 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 2kdcA9 ARG 81 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.67 2kdcA9 ARG 81 HG2 -0.03 -0.01 0.15 -0.04 1.67 1.74 2kdcA9 ARG 81 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 2kdcA9 ARG 81 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.08 2kdcA9 ARG 81 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2kdcA9 ILE 82 H -0.03 0.65 -0.10 -0.55 8.25 8.22 2kdcA9 ILE 82 HA -0.03 -0.06 -0.19 -0.75 4.18 3.14 2kdcA9 ILE 82 HB -0.05 0.11 0.22 -0.04 1.89 2.13 2kdcA9 ILE 82 HG12 -0.03 0.15 -0.08 -0.04 1.49 1.49 2kdcA9 ILE 82 HG13 -0.03 0.01 -0.63 -0.04 1.21 0.52 2kdcA9 ILE 82 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2kdcA9 ILE 82 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.72 2kdcA9 GLY 83 H -0.05 0.24 0.20 -0.55 8.43 8.28 2kdcA9 GLY 83 HA2 -0.07 0.10 0.28 -0.51 4.01 3.81 2kdcA9 GLY 83 HA3 -0.04 -0.01 0.37 -0.51 4.01 3.81 2kdcA9 SER 84 H -0.00 0.18 0.07 -0.55 8.46 8.16 2kdcA9 SER 84 HA 0.19 0.19 0.68 -0.75 4.49 4.79 2kdcA9 SER 84 HB2 0.10 0.08 0.11 -0.04 3.95 4.20 2kdcA9 SER 84 HB3 0.07 0.03 0.23 -0.04 3.93 4.22 2kdcA9 GLU 85 H -0.14 0.51 0.09 -0.55 8.60 8.52 2kdcA9 GLU 85 HA -0.04 0.07 0.50 -0.75 4.29 4.07 2kdcA9 GLU 85 HB2 -0.12 0.03 0.04 -0.04 2.09 2.00 2kdcA9 GLU 85 HB3 -0.26 0.07 0.08 -0.04 1.99 1.84 2kdcA9 GLU 85 HG2 -0.09 0.05 0.05 -0.04 2.34 2.31 2kdcA9 GLU 85 HG3 -0.08 -0.02 0.16 -0.04 2.34 2.36 2kdcA9 TYR 86 H 0.14 0.02 -0.87 -0.55 8.29 7.03 2kdcA9 TYR 86 HA 0.01 0.20 0.56 -0.75 4.56 4.57 2kdcA9 TYR 86 HB2 0.03 -0.04 0.00 -0.04 3.06 3.01 2kdcA9 TYR 86 HB3 0.01 0.05 -0.01 -0.04 2.98 2.99 2kdcA9 TYR 86 HD2 -0.00 -0.04 0.01 -0.04 7.15 7.08 2kdcA9 TYR 86 HE2 -0.01 0.03 0.01 -0.04 6.85 6.84 2kdcA9 HIS 87 H 0.22 0.14 -0.08 -0.55 8.41 8.16 2kdcA9 HIS 87 HA 0.06 0.10 0.36 -0.75 4.63 4.40 2kdcA9 HIS 87 HB2 0.06 0.00 0.09 -0.04 3.26 3.37 2kdcA9 HIS 87 HB3 0.03 0.01 0.02 -0.04 3.20 3.22 2kdcA9 HIS 87 HD2 0.03 0.01 0.00 -0.04 6.97 6.97 2kdcA9 HIS 87 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.67 2kdcA9 GLU 88 H 0.10 0.02 -0.42 -0.55 8.60 7.75 2kdcA9 GLU 88 HA 0.10 -0.11 0.24 -0.75 4.29 3.77 2kdcA9 GLU 88 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 2kdcA9 GLU 88 HB3 -0.01 0.21 0.04 -0.04 1.99 2.19 2kdcA9 GLU 88 HG2 0.00 0.04 -0.27 -0.04 2.34 2.06 2kdcA9 GLU 88 HG3 0.02 -0.10 -0.09 -0.04 2.34 2.13 2kdcA9 LEU 89 H 0.04 -0.03 0.14 -0.55 8.37 7.98 2kdcA9 LEU 89 HA -0.01 0.07 0.49 -0.75 4.35 4.15 2kdcA9 LEU 89 HB2 -0.06 0.31 -0.29 -0.04 1.64 1.56 2kdcA9 LEU 89 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.48 2kdcA9 LEU 89 HG -0.02 -0.09 0.01 -0.04 1.64 1.49 2kdcA9 LEU 89 HD13 -0.02 0.01 0.09 -0.04 0.93 0.97 2kdcA9 LEU 89 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2kdcA9 SER 90 H -0.01 0.27 0.16 -0.55 8.46 8.33 2kdcA9 SER 90 HA 0.00 0.13 0.48 -0.75 4.49 4.35 2kdcA9 SER 90 HB2 0.09 0.02 0.13 -0.04 3.95 4.15 2kdcA9 SER 90 HB3 0.04 -0.05 0.20 -0.04 3.93 4.08 2kdcA9 GLY 91 H 0.01 0.41 -1.07 -0.55 8.43 7.24 2kdcA9 GLY 91 HA2 0.01 0.09 0.29 -0.51 4.01 3.89 2kdcA9 GLY 91 HA3 0.01 0.02 0.34 -0.51 4.01 3.88 2kdcA9 ARG 92 H 0.01 0.18 0.16 -0.55 8.46 8.26 2kdcA9 ARG 92 HA 0.02 0.16 0.58 -0.75 4.34 4.35 2kdcA9 ARG 92 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 2kdcA9 ARG 92 HB3 0.01 0.03 0.04 -0.04 1.80 1.83 2kdcA9 ARG 92 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2kdcA9 ARG 92 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2kdcA9 ARG 92 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2kdcA9 ARG 92 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 2kdcA9 ALA 93 H 0.01 0.04 0.02 -0.55 8.40 7.92 2kdcA9 ALA 93 HA 0.01 0.13 0.43 -0.75 4.34 4.15 2kdcA9 ALA 93 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2kdcA9 LYS 94 H 0.02 0.20 -0.13 -0.55 8.42 7.96 2kdcA9 LYS 94 HA 0.02 0.03 0.45 -0.75 4.32 4.07 2kdcA9 LYS 94 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2kdcA9 LYS 94 HB3 0.04 0.29 0.09 -0.04 1.79 2.16 2kdcA9 LYS 94 HG2 0.03 0.05 -0.00 -0.04 1.46 1.50 2kdcA9 LYS 94 HG3 0.03 -0.16 0.03 -0.04 1.46 1.32 2kdcA9 LYS 94 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 2kdcA9 LYS 94 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 2kdcA9 LYS 94 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2kdcA9 LYS 94 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2kdcA9 ASP 95 H 0.03 0.21 -0.52 -0.55 8.40 7.57 2kdcA9 ASP 95 HA 0.03 0.01 0.29 -0.75 4.63 4.21 2kdcA9 ASP 95 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 2kdcA9 ASP 95 HB3 0.01 0.19 0.06 -0.04 2.70 2.93 2kdcA9 MET 96 H 0.01 0.33 -0.52 -0.55 8.47 7.75 2kdcA9 MET 96 HA 0.01 0.07 0.53 -0.75 4.52 4.38 2kdcA9 MET 96 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 2kdcA9 MET 96 HB3 0.01 -0.03 0.05 -0.04 2.03 2.02 2kdcA9 MET 96 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 2kdcA9 MET 96 HG3 0.01 0.04 0.04 -0.04 2.56 2.60 2kdcA9 MET 96 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 2kdcA9 GLY 97 H 0.01 0.25 0.02 -0.55 8.43 8.17 2kdcA9 GLY 97 HA2 0.01 0.01 0.44 -0.51 4.01 3.96 2kdcA9 GLY 97 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 2kdcA9 SER 98 H 0.02 0.99 -0.15 -0.55 8.46 8.78 2kdcA9 SER 98 HA 0.03 -0.01 0.32 -0.75 4.49 4.07 2kdcA9 SER 98 HB2 0.05 -0.05 -0.03 -0.04 3.95 3.89 2kdcA9 SER 98 HB3 0.02 0.21 0.03 -0.04 3.93 4.15 2kdcA9 ALA 99 H 0.01 0.31 -0.66 -0.55 8.40 7.51 2kdcA9 ALA 99 HA 0.01 0.11 0.72 -0.75 4.34 4.43 2kdcA9 ALA 99 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2kdcA9 ALA 100 H 0.01 0.57 0.18 -0.55 8.40 8.61 2kdcA9 ALA 100 HA 0.01 0.00 0.36 -0.75 4.34 3.96 2kdcA9 ALA 100 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2kdcA9 VAL 101 H 0.01 0.59 -0.54 -0.55 8.24 7.75 2kdcA9 VAL 101 HA 0.01 0.02 0.44 -0.75 4.13 3.85 2kdcA9 VAL 101 HB 0.02 0.10 0.07 -0.04 2.12 2.27 2kdcA9 VAL 101 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.80 2kdcA9 VAL 101 HG23 0.01 -0.06 -0.08 -0.04 0.95 0.78 2kdcA9 LEU 102 H 0.01 0.32 -0.04 -0.55 8.37 8.12 2kdcA9 LEU 102 HA 0.01 0.03 0.39 -0.75 4.35 4.04 2kdcA9 LEU 102 HB2 0.02 0.07 0.19 -0.04 1.64 1.88 2kdcA9 LEU 102 HB3 0.01 0.04 0.13 -0.04 1.64 1.79 2kdcA9 LEU 102 HG 0.01 -0.03 -0.01 -0.04 1.64 1.58 2kdcA9 LEU 102 HD13 0.02 -0.00 0.05 -0.04 0.93 0.95 2kdcA9 LEU 102 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 2kdcA9 ILE 103 H 0.01 0.46 -0.22 -0.55 8.25 7.95 2kdcA9 ILE 103 HA 0.02 0.04 0.46 -0.75 4.18 3.94 2kdcA9 ILE 103 HB 0.02 0.06 -0.02 -0.04 1.89 1.92 2kdcA9 ILE 103 HG12 0.01 0.29 0.07 -0.04 1.49 1.82 2kdcA9 ILE 103 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.13 2kdcA9 ILE 103 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.87 2kdcA9 ILE 103 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2kdcA9 ALA 104 H 0.01 0.32 -0.63 -0.55 8.40 7.56 2kdcA9 ALA 104 HA 0.02 -0.07 0.41 -0.75 4.34 3.95 2kdcA9 ALA 104 HB3 0.01 0.01 0.22 -0.04 1.41 1.60 2kdcA9 ILE 105 H 0.01 0.38 -0.24 -0.55 8.25 7.85 2kdcA9 ILE 105 HA 0.01 0.03 0.43 -0.75 4.18 3.90 2kdcA9 ILE 105 HB 0.01 -0.01 -0.00 -0.04 1.89 1.85 2kdcA9 ILE 105 HG12 0.01 0.08 0.16 -0.04 1.49 1.70 2kdcA9 ILE 105 HG13 0.01 -0.10 0.14 -0.04 1.21 1.22 2kdcA9 ILE 105 HG23 0.01 -0.00 0.04 -0.04 0.93 0.93 2kdcA9 ILE 105 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 2kdcA9 ILE 106 H 0.02 0.20 -0.22 -0.55 8.25 7.70 2kdcA9 ILE 106 HA 0.03 0.01 0.51 -0.75 4.18 3.97 2kdcA9 ILE 106 HB 0.02 0.06 0.15 -0.04 1.89 2.08 2kdcA9 ILE 106 HG12 0.02 0.12 0.13 -0.04 1.49 1.72 2kdcA9 ILE 106 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 2kdcA9 ILE 106 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 2kdcA9 ILE 106 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2kdcA9 VAL 107 H 0.03 0.81 -0.15 -0.55 8.24 8.39 2kdcA9 VAL 107 HA 0.05 -0.02 0.44 -0.75 4.13 3.85 2kdcA9 VAL 107 HB 0.03 0.10 0.25 -0.04 2.12 2.47 2kdcA9 VAL 107 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 2kdcA9 VAL 107 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2kdcA9 ALA 108 H 0.04 0.44 0.13 -0.55 8.40 8.46 2kdcA9 ALA 108 HA 0.06 -0.01 0.33 -0.75 4.34 3.96 2kdcA9 ALA 108 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2kdcA9 VAL 109 H 0.06 0.11 -1.23 -0.55 8.24 6.64 2kdcA9 VAL 109 HA 0.14 0.12 0.76 -0.75 4.13 4.39 2kdcA9 VAL 109 HB 0.05 -0.05 0.24 -0.04 2.12 2.33 2kdcA9 VAL 109 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.94 2kdcA9 VAL 109 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 2kdcA9 ILE 110 H 0.06 0.31 0.24 -0.55 8.25 8.32 2kdcA9 ILE 110 HA 0.05 -0.02 0.45 -0.75 4.18 3.91 2kdcA9 ILE 110 HB 0.04 0.10 0.20 -0.04 1.89 2.18 2kdcA9 ILE 110 HG12 0.03 0.11 0.32 -0.04 1.49 1.91 2kdcA9 ILE 110 HG13 0.02 -0.04 0.12 -0.04 1.21 1.27 2kdcA9 ILE 110 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 2kdcA9 ILE 110 HD13 0.02 -0.02 0.08 -0.04 0.88 0.93 2kdcA9 THR 111 H 0.09 0.57 -0.05 -0.55 8.28 8.34 2kdcA9 THR 111 HA 0.06 -0.02 0.43 -0.75 4.39 4.11 2kdcA9 THR 111 HB 0.15 0.09 -0.12 -0.04 4.32 4.40 2kdcA9 THR 111 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.18 2kdcA9 TRP 112 H 0.29 0.35 -0.33 -0.55 7.97 7.74 2kdcA9 TRP 112 HA 0.04 -0.02 0.41 -0.75 4.62 4.30 2kdcA9 TRP 112 HB2 0.03 0.05 0.16 -0.04 3.23 3.42 2kdcA9 TRP 112 HB3 0.03 0.13 0.18 -0.04 3.23 3.53 2kdcA9 TRP 112 HD1 0.04 0.00 -0.08 -0.04 7.22 7.14 2kdcA9 TRP 112 HE1 0.04 -0.02 -0.00 -0.04 10.20 10.17 2kdcA9 TRP 112 HE3 0.03 -0.02 -0.01 -0.04 7.59 7.55 2kdcA9 TRP 112 HZ2 0.03 -0.01 0.00 -0.04 7.44 7.42 2kdcA9 TRP 112 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 2kdcA9 TRP 112 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 2kdcA9 CYS 113 H 0.17 0.69 -0.23 -0.55 8.50 8.59 2kdcA9 CYS 113 HA 0.05 0.03 0.44 -0.75 4.58 4.36 2kdcA9 CYS 113 HB2 0.10 0.03 0.01 -0.04 2.97 3.08 2kdcA9 CYS 113 HB3 0.04 0.05 0.21 -0.04 2.97 3.23 2kdcA9 ILE 114 H 0.02 0.78 0.12 -0.55 8.25 8.62 2kdcA9 ILE 114 HA 0.01 0.02 0.50 -0.75 4.18 3.95 2kdcA9 ILE 114 HB -0.04 0.06 0.17 -0.04 1.89 2.04 2kdcA9 ILE 114 HG12 -0.17 -0.02 0.07 -0.04 1.49 1.34 2kdcA9 ILE 114 HG13 -0.07 -0.03 0.01 -0.04 1.21 1.08 2kdcA9 ILE 114 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 2kdcA9 ILE 114 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2kdcA9 LEU 115 H -0.03 0.66 -0.11 -0.55 8.37 8.35 2kdcA9 LEU 115 HA -0.04 -0.03 0.36 -0.75 4.35 3.88 2kdcA9 LEU 115 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 2kdcA9 LEU 115 HB3 -0.22 0.06 0.14 -0.04 1.64 1.58 2kdcA9 LEU 115 HG -0.30 0.01 -0.19 -0.04 1.64 1.12 2kdcA9 LEU 115 HD13 -0.04 -0.02 0.08 -0.04 0.93 0.90 2kdcA9 LEU 115 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 2kdcA9 LEU 116 H -0.22 0.34 -0.68 -0.55 8.37 7.27 2kdcA9 LEU 116 HA -0.28 0.03 0.49 -0.75 4.35 3.83 2kdcA9 LEU 116 HB2 -0.48 0.24 0.20 -0.04 1.64 1.56 2kdcA9 LEU 116 HB3 -0.01 0.13 0.13 -0.04 1.64 1.85 2kdcA9 LEU 116 HG 0.05 -0.08 0.06 -0.04 1.64 1.62 2kdcA9 LEU 116 HD13 -0.28 -0.01 0.04 -0.04 0.93 0.64 2kdcA9 LEU 116 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 2kdcA9 TRP 117 H 0.14 0.36 -0.17 -0.55 7.97 7.75 2kdcA9 TRP 117 HA -0.57 -0.00 0.37 -0.75 4.62 3.66 2kdcA9 TRP 117 HB2 -0.12 0.01 0.26 -0.04 3.23 3.34 2kdcA9 TRP 117 HB3 -0.14 0.05 0.05 -0.04 3.23 3.15 2kdcA9 TRP 117 HD1 -0.05 -0.00 -0.03 -0.04 7.22 7.09 2kdcA9 TRP 117 HE1 0.02 -0.04 0.03 -0.04 10.20 10.17 2kdcA9 TRP 117 HE3 0.01 0.06 0.04 -0.04 7.59 7.65 2kdcA9 TRP 117 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.39 2kdcA9 TRP 117 HZ3 0.07 -0.00 0.01 -0.04 7.13 7.16 2kdcA9 TRP 117 HH2 0.02 -0.02 0.02 -0.04 7.19 7.16 2kdcA9 SER 118 H -0.07 0.27 -1.13 -0.55 8.46 6.99 2kdcA9 SER 118 HA -0.05 -0.04 0.31 -0.75 4.49 3.96 2kdcA9 SER 118 HB2 -0.09 0.14 0.10 -0.04 3.95 4.06 2kdcA9 SER 118 HB3 -0.05 -0.09 0.05 -0.04 3.93 3.80 2kdcA9 HIS 119 H -0.31 0.76 -0.43 -0.55 8.41 7.88 2kdcA9 HIS 119 HA -0.07 -0.01 0.37 -0.75 4.63 4.17 2kdcA9 HIS 119 HB2 -0.13 -0.08 0.01 -0.04 3.26 3.01 2kdcA9 HIS 119 HB3 -0.12 0.03 0.09 -0.04 3.20 3.16 2kdcA9 HIS 119 HD2 -0.14 -0.01 -0.20 -0.04 6.97 6.58 2kdcA9 HIS 119 HE1 -0.97 0.02 0.01 -0.04 7.75 6.76 2kdcA9 PHE 120 H -0.82 0.75 -0.26 -0.55 8.34 7.46 2kdcA9 PHE 120 HA -0.60 -0.03 0.36 -0.75 4.62 3.60 2kdcA9 PHE 120 HB2 -0.18 0.03 -0.02 -0.04 3.15 2.93 2kdcA9 PHE 120 HB3 -0.12 0.08 -0.07 -0.04 3.06 2.91 2kdcA9 PHE 120 HD2 -0.08 0.07 0.06 -0.04 7.28 7.29 2kdcA9 PHE 120 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 2kdcA9 PHE 120 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2kdcA9 GLY 121 H 0.36 0.27 0.28 -0.55 8.43 8.79 2kdcA9 GLY 121 HA2 -0.12 0.07 0.18 -0.51 4.01 3.64 2kdcA9 GLY 121 HA3 -0.40 0.07 0.37 -0.51 4.01 3.54