============================================================================= 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 42.956 123.950-161.066 -99.200 -91.000 TYR 16 0.840 30.959 120.738-158.037 -99.200 -91.000 TRP 18 1.040 32.354 115.935-150.636 -99.200 -91.000 TRP6 18 1.020 33.595 114.381-149.298 -99.200 -91.000 TRP 25 1.040 31.483 103.000-159.986 -99.200 -91.000 TRP6 25 1.020 33.621 102.680-158.955 -99.200 -91.000 PHE 31 1.000 35.496 101.403-170.134 -99.200 -91.000 TRP 47 1.040 36.877 85.552-150.310 -99.200 -91.000 TRP6 47 1.020 38.433 86.697-148.892 -99.200 -91.000 TYR 86 0.840 50.705 94.794-173.554 -99.200 -91.000 HIS 87 0.900 43.239 91.168-173.235 -99.200 -91.000 TRP 112 1.040 29.044 67.628-163.823 -99.200 -91.000 TRP6 112 1.020 30.013 65.488-164.298 -99.200 -91.000 TRP 117 1.040 21.970 68.439-154.182 -99.200 -91.000 TRP6 117 1.020 21.324 66.794-152.563 -99.200 -91.000 HIS 119 0.900 20.681 64.789-162.397 -99.200 -91.000 PHE 120 1.000 16.664 62.047-153.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdcA14 ALA 1 HA -0.12 -0.02 0.15 -0.75 4.34 3.60 2kdcA14 ALA 1 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.32 2kdcA14 ASN 2 H -0.05 0.20 0.10 -0.55 8.53 8.24 2kdcA14 ASN 2 HA -0.02 0.10 0.52 -0.75 4.76 4.61 2kdcA14 ASN 2 HB2 -0.02 -0.08 0.14 -0.04 2.88 2.88 2kdcA14 ASN 2 HB3 -0.01 0.00 0.05 -0.04 2.79 2.79 2kdcA14 ASN 2 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 2kdcA14 ASN 2 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2kdcA14 ASN 3 H -0.03 0.05 0.05 -0.55 8.53 8.06 2kdcA14 ASN 3 HA 0.01 0.09 0.53 -0.75 4.76 4.64 2kdcA14 ASN 3 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.91 2kdcA14 ASN 3 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 2kdcA14 ASN 3 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 2kdcA14 ASN 3 HD22 0.00 0.03 0.00 -0.04 7.74 7.73 2kdcA14 THR 4 H 0.04 0.25 0.15 -0.55 8.28 8.17 2kdcA14 THR 4 HA 0.17 -0.10 0.58 -0.75 4.39 4.28 2kdcA14 THR 4 HB 0.05 0.05 -0.00 -0.04 4.32 4.38 2kdcA14 THR 4 HG23 0.17 -0.02 -0.06 -0.04 1.22 1.27 2kdcA14 THR 5 H 0.22 -0.17 0.18 -0.55 8.28 7.97 2kdcA14 THR 5 HA 0.05 0.16 0.46 -0.75 4.39 4.31 2kdcA14 THR 5 HB 0.04 0.25 0.11 -0.04 4.32 4.68 2kdcA14 THR 5 HG23 0.07 -0.04 -0.23 -0.04 1.22 0.97 2kdcA14 GLY 6 H 0.14 -0.09 0.19 -0.55 8.43 8.12 2kdcA14 GLY 6 HA2 -0.16 0.07 0.37 -0.51 4.01 3.79 2kdcA14 GLY 6 HA3 -0.04 0.23 0.53 -0.51 4.01 4.22 2kdcA14 PHE 7 H 0.17 0.08 0.22 -0.55 8.34 8.26 2kdcA14 PHE 7 HA 0.02 0.15 0.45 -0.75 4.62 4.49 2kdcA14 PHE 7 HB2 0.02 0.09 0.07 -0.04 3.15 3.28 2kdcA14 PHE 7 HB3 0.01 0.05 0.12 -0.04 3.06 3.20 2kdcA14 PHE 7 HD2 0.00 -0.09 -0.02 -0.04 7.28 7.13 2kdcA14 PHE 7 HE2 -0.01 0.06 0.01 -0.04 7.38 7.41 2kdcA14 PHE 7 HZ -0.01 0.08 0.01 -0.04 7.32 7.36 2kdcA14 THR 8 H -1.39 0.08 -0.15 -0.55 8.28 6.27 2kdcA14 THR 8 HA -0.15 0.10 0.45 -0.75 4.39 4.03 2kdcA14 THR 8 HB -0.41 0.03 0.00 -0.04 4.32 3.91 2kdcA14 THR 8 HG23 -0.12 0.02 -0.01 -0.04 1.22 1.07 2kdcA14 ARG 9 H -0.22 0.06 -0.35 -0.55 8.46 7.40 2kdcA14 ARG 9 HA -0.06 0.09 0.36 -0.75 4.34 3.98 2kdcA14 ARG 9 HB2 -0.08 -0.04 0.12 -0.04 1.90 1.86 2kdcA14 ARG 9 HB3 -0.05 0.17 0.12 -0.04 1.80 2.00 2kdcA14 ARG 9 HG2 -0.01 0.02 -0.14 -0.04 1.67 1.49 2kdcA14 ARG 9 HG3 -0.03 0.00 0.04 -0.04 1.67 1.65 2kdcA14 ARG 9 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 2kdcA14 ARG 9 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 2kdcA14 ILE 10 H -0.01 0.29 -0.25 -0.55 8.25 7.73 2kdcA14 ILE 10 HA 0.03 0.11 0.44 -0.75 4.18 4.00 2kdcA14 ILE 10 HB 0.08 0.08 0.16 -0.04 1.89 2.17 2kdcA14 ILE 10 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 2kdcA14 ILE 10 HG13 0.02 0.09 0.08 -0.04 1.21 1.36 2kdcA14 ILE 10 HG23 0.05 0.00 -0.07 -0.04 0.93 0.88 2kdcA14 ILE 10 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 2kdcA14 ILE 11 H 0.07 0.47 -0.03 -0.55 8.25 8.21 2kdcA14 ILE 11 HA 0.27 0.04 0.44 -0.75 4.18 4.17 2kdcA14 ILE 11 HB 0.05 0.03 0.19 -0.04 1.89 2.13 2kdcA14 ILE 11 HG12 0.19 -0.02 0.04 -0.04 1.49 1.67 2kdcA14 ILE 11 HG13 0.16 0.14 0.15 -0.04 1.21 1.62 2kdcA14 ILE 11 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2kdcA14 ILE 11 HD13 0.18 -0.02 -0.04 -0.04 0.88 0.96 2kdcA14 LYS 12 H 0.02 0.80 -0.04 -0.55 8.42 8.65 2kdcA14 LYS 12 HA 0.04 -0.05 0.44 -0.75 4.32 4.00 2kdcA14 LYS 12 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 2kdcA14 LYS 12 HB3 -0.01 0.05 0.04 -0.04 1.79 1.84 2kdcA14 LYS 12 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 2kdcA14 LYS 12 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2kdcA14 LYS 12 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.60 2kdcA14 LYS 12 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2kdcA14 LYS 12 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2kdcA14 LYS 12 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.77 2kdcA14 ALA 13 H 0.04 0.34 -0.44 -0.55 8.40 7.80 2kdcA14 ALA 13 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 2kdcA14 ALA 13 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 2kdcA14 ALA 14 H 0.12 0.36 -0.23 -0.55 8.40 8.10 2kdcA14 ALA 14 HA 0.08 0.09 0.53 -0.75 4.34 4.28 2kdcA14 ALA 14 HB3 0.13 -0.02 0.06 -0.04 1.41 1.54 2kdcA14 GLY 15 H 0.20 0.53 -0.01 -0.55 8.43 8.61 2kdcA14 GLY 15 HA2 0.17 -0.09 0.39 -0.51 4.01 3.96 2kdcA14 GLY 15 HA3 0.19 0.15 0.42 -0.51 4.01 4.25 2kdcA14 TYR 16 H 0.18 0.15 0.08 -0.55 8.29 8.15 2kdcA14 TYR 16 HA 0.20 0.24 0.83 -0.75 4.56 5.08 2kdcA14 TYR 16 HB2 0.08 -0.03 0.13 -0.04 3.06 3.20 2kdcA14 TYR 16 HB3 0.08 0.16 -0.19 -0.04 2.98 2.99 2kdcA14 TYR 16 HD2 0.05 -0.03 -0.04 -0.04 7.15 7.09 2kdcA14 TYR 16 HE2 0.03 0.01 -0.01 -0.04 6.85 6.85 2kdcA14 SER 17 H -0.20 0.15 0.05 -0.55 8.46 7.92 2kdcA14 SER 17 HA -0.48 0.09 0.36 -0.75 4.49 3.70 2kdcA14 SER 17 HB2 -0.35 0.03 0.09 -0.04 3.95 3.67 2kdcA14 SER 17 HB3 -0.55 0.03 0.02 -0.04 3.93 3.39 2kdcA14 TRP 18 H 0.04 0.12 -0.41 -0.55 7.97 7.17 2kdcA14 TRP 18 HA -0.03 0.09 0.36 -0.75 4.62 4.29 2kdcA14 TRP 18 HB2 0.00 0.03 0.01 -0.04 3.23 3.23 2kdcA14 TRP 18 HB3 -0.01 0.05 0.01 -0.04 3.23 3.24 2kdcA14 TRP 18 HD1 -0.00 0.02 -0.14 -0.04 7.22 7.05 2kdcA14 TRP 18 HE1 -0.01 0.06 -0.03 -0.04 10.20 10.18 2kdcA14 TRP 18 HE3 -0.02 -0.01 0.00 -0.04 7.59 7.52 2kdcA14 TRP 18 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 2kdcA14 TRP 18 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 2kdcA14 TRP 18 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.14 2kdcA14 LYS 19 H 0.24 0.22 -0.22 -0.55 8.42 8.10 2kdcA14 LYS 19 HA 0.13 0.07 0.47 -0.75 4.32 4.24 2kdcA14 LYS 19 HB2 0.17 0.01 0.12 -0.04 1.87 2.13 2kdcA14 LYS 19 HB3 0.22 0.13 0.13 -0.04 1.79 2.23 2kdcA14 LYS 19 HG2 0.12 -0.01 -0.15 -0.04 1.46 1.38 2kdcA14 LYS 19 HG3 0.10 -0.02 0.08 -0.04 1.46 1.58 2kdcA14 LYS 19 HD2 0.08 0.00 -0.00 -0.04 1.69 1.73 2kdcA14 LYS 19 HD3 0.10 0.01 0.02 -0.04 1.68 1.77 2kdcA14 LYS 19 HE2 0.18 0.01 0.03 -0.04 2.99 3.17 2kdcA14 LYS 19 HE3 0.16 -0.01 -0.04 -0.04 2.99 3.06 2kdcA14 GLY 20 H 0.03 0.38 -0.20 -0.55 8.43 8.09 2kdcA14 GLY 20 HA2 0.07 0.06 0.47 -0.51 4.01 4.11 2kdcA14 GLY 20 HA3 -0.01 0.04 0.29 -0.51 4.01 3.83 2kdcA14 LEU 21 H 0.02 0.27 -0.76 -0.55 8.37 7.35 2kdcA14 LEU 21 HA -0.00 0.05 0.49 -0.75 4.35 4.14 2kdcA14 LEU 21 HB2 -0.06 0.07 0.17 -0.04 1.64 1.78 2kdcA14 LEU 21 HB3 0.04 0.08 0.16 -0.04 1.64 1.89 2kdcA14 LEU 21 HG 0.03 -0.07 -0.03 -0.04 1.64 1.53 2kdcA14 LEU 21 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2kdcA14 LEU 21 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2kdcA14 ARG 22 H 0.06 0.35 -0.03 -0.55 8.46 8.29 2kdcA14 ARG 22 HA 0.07 0.05 0.46 -0.75 4.34 4.16 2kdcA14 ARG 22 HB2 0.05 0.11 0.07 -0.04 1.90 2.09 2kdcA14 ARG 22 HB3 0.03 -0.01 0.06 -0.04 1.80 1.85 2kdcA14 ARG 22 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2kdcA14 ARG 22 HG3 0.05 0.05 0.11 -0.04 1.67 1.84 2kdcA14 ARG 22 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2kdcA14 ARG 22 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 2kdcA14 ALA 23 H 0.08 0.20 -0.45 -0.55 8.40 7.68 2kdcA14 ALA 23 HA 0.08 0.07 0.40 -0.75 4.34 4.14 2kdcA14 ALA 23 HB3 0.07 0.05 0.06 -0.04 1.41 1.54 2kdcA14 ALA 24 H 0.10 0.32 -0.49 -0.55 8.40 7.78 2kdcA14 ALA 24 HA 0.06 0.15 0.37 -0.75 4.34 4.16 2kdcA14 ALA 24 HB3 0.07 0.06 0.08 -0.04 1.41 1.58 2kdcA14 TRP 25 H 0.31 0.40 -0.14 -0.55 7.97 7.99 2kdcA14 TRP 25 HA 0.01 -0.11 0.29 -0.75 4.62 4.06 2kdcA14 TRP 25 HB2 0.01 0.07 0.13 -0.04 3.23 3.39 2kdcA14 TRP 25 HB3 0.00 0.13 0.00 -0.04 3.23 3.32 2kdcA14 TRP 25 HD1 -0.00 0.06 -0.16 -0.04 7.22 7.07 2kdcA14 TRP 25 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 2kdcA14 TRP 25 HE3 0.00 0.03 0.01 -0.04 7.59 7.60 2kdcA14 TRP 25 HZ2 0.00 -0.01 -0.11 -0.04 7.44 7.29 2kdcA14 TRP 25 HZ3 -0.00 0.02 -0.01 -0.04 7.13 7.10 2kdcA14 TRP 25 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 2kdcA14 ILE 26 H 0.19 0.27 -0.58 -0.55 8.25 7.58 2kdcA14 ILE 26 HA 0.01 0.05 0.56 -0.75 4.18 4.06 2kdcA14 ILE 26 HB 0.04 -0.01 0.04 -0.04 1.89 1.91 2kdcA14 ILE 26 HG12 0.11 0.02 0.03 -0.04 1.49 1.61 2kdcA14 ILE 26 HG13 0.05 0.15 -0.04 -0.04 1.21 1.33 2kdcA14 ILE 26 HG23 0.14 -0.01 -0.03 -0.04 0.93 0.98 2kdcA14 ILE 26 HD13 0.05 -0.03 -0.00 -0.04 0.88 0.86 2kdcA14 ASN 27 H 0.05 0.23 -0.25 -0.55 8.53 8.01 2kdcA14 ASN 27 HA -0.00 0.12 0.80 -0.75 4.76 4.92 2kdcA14 ASN 27 HB2 0.03 -0.02 0.08 -0.04 2.88 2.93 2kdcA14 ASN 27 HB3 0.03 0.02 0.21 -0.04 2.79 3.01 2kdcA14 ASN 27 HD21 0.03 -0.02 0.07 -0.04 7.03 7.06 2kdcA14 ASN 27 HD22 0.02 -0.02 0.07 -0.04 7.74 7.76 2kdcA14 GLU 28 H -0.05 0.06 -0.60 -0.55 8.60 7.46 2kdcA14 GLU 28 HA 0.02 0.07 0.41 -0.75 4.29 4.04 2kdcA14 GLU 28 HB2 -0.00 0.25 0.10 -0.04 2.09 2.40 2kdcA14 GLU 28 HB3 -0.03 -0.12 -0.18 -0.04 1.99 1.63 2kdcA14 GLU 28 HG2 -0.08 -0.07 -0.15 -0.04 2.34 2.00 2kdcA14 GLU 28 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 2kdcA14 ALA 29 H -0.20 0.25 -0.02 -0.55 8.40 7.89 2kdcA14 ALA 29 HA -0.26 0.03 0.44 -0.75 4.34 3.80 2kdcA14 ALA 29 HB3 -1.16 0.02 0.12 -0.04 1.41 0.36 2kdcA14 ALA 30 H -0.18 -0.06 -1.17 -0.55 8.40 6.44 2kdcA14 ALA 30 HA -0.25 0.08 0.36 -0.75 4.34 3.78 2kdcA14 ALA 30 HB3 -0.28 0.04 0.04 -0.04 1.41 1.17 2kdcA14 PHE 31 H 0.13 0.22 -0.43 -0.55 8.34 7.72 2kdcA14 PHE 31 HA -0.08 0.09 0.46 -0.75 4.62 4.33 2kdcA14 PHE 31 HB2 -0.12 -0.04 0.12 -0.04 3.15 3.07 2kdcA14 PHE 31 HB3 -0.07 -0.01 0.04 -0.04 3.06 2.97 2kdcA14 PHE 31 HD2 -0.08 0.07 0.07 -0.04 7.28 7.30 2kdcA14 PHE 31 HE2 -0.04 0.02 0.02 -0.04 7.38 7.34 2kdcA14 PHE 31 HZ -0.03 0.02 0.01 -0.04 7.32 7.27 2kdcA14 ARG 32 H -0.07 0.19 0.05 -0.55 8.46 8.08 2kdcA14 ARG 32 HA -0.03 -0.04 0.51 -0.75 4.34 4.03 2kdcA14 ARG 32 HB2 -0.52 0.11 0.14 -0.04 1.90 1.59 2kdcA14 ARG 32 HB3 -0.10 -0.03 0.12 -0.04 1.80 1.76 2kdcA14 ARG 32 HG2 -0.08 -0.02 0.10 -0.04 1.67 1.63 2kdcA14 ARG 32 HG3 -0.20 -0.01 0.20 -0.04 1.67 1.63 2kdcA14 ARG 32 HD2 -0.29 0.00 0.07 -0.04 3.22 2.97 2kdcA14 ARG 32 HD3 -0.08 0.00 0.05 -0.04 3.22 3.15 2kdcA14 GLN 33 H -0.32 0.70 -0.27 -0.55 8.47 8.04 2kdcA14 GLN 33 HA 0.28 -0.03 0.29 -0.75 4.36 4.16 2kdcA14 GLN 33 HB2 -0.18 -0.04 -0.04 -0.04 2.15 1.84 2kdcA14 GLN 33 HB3 -0.09 0.25 0.03 -0.04 2.02 2.16 2kdcA14 GLN 33 HG2 0.12 0.03 -0.03 -0.04 2.40 2.47 2kdcA14 GLN 33 HG3 0.36 -0.06 0.10 -0.04 2.39 2.74 2kdcA14 GLN 33 HE21 0.03 0.07 -0.03 -0.04 6.97 7.01 2kdcA14 GLN 33 HE22 0.18 -0.03 -0.09 -0.04 7.69 7.70 2kdcA14 GLU 34 H -0.02 0.25 -1.02 -0.55 8.60 7.26 2kdcA14 GLU 34 HA 0.02 0.15 0.83 -0.75 4.29 4.53 2kdcA14 GLU 34 HB2 -0.02 0.13 0.22 -0.04 2.09 2.38 2kdcA14 GLU 34 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 2kdcA14 GLU 34 HG2 -0.07 0.15 -0.11 -0.04 2.34 2.26 2kdcA14 GLU 34 HG3 -0.11 -0.06 0.02 -0.04 2.34 2.15 2kdcA14 GLY 35 H 0.02 0.45 0.25 -0.55 8.43 8.61 2kdcA14 GLY 35 HA2 0.02 0.10 0.46 -0.51 4.01 4.07 2kdcA14 GLY 35 HA3 0.02 0.01 0.38 -0.51 4.01 3.92 2kdcA14 VAL 36 H 0.04 0.58 0.24 -0.55 8.24 8.56 2kdcA14 VAL 36 HA 0.05 0.01 0.46 -0.75 4.13 3.89 2kdcA14 VAL 36 HB 0.18 0.12 0.01 -0.04 2.12 2.39 2kdcA14 VAL 36 HG13 0.12 -0.02 -0.03 -0.04 0.97 1.00 2kdcA14 VAL 36 HG23 0.10 -0.02 0.10 -0.04 0.95 1.08 2kdcA14 ALA 37 H 0.07 0.25 -0.68 -0.55 8.40 7.50 2kdcA14 ALA 37 HA 0.05 -0.05 0.30 -0.75 4.34 3.89 2kdcA14 ALA 37 HB3 0.05 0.09 0.10 -0.04 1.41 1.61 2kdcA14 VAL 38 H 0.03 0.32 -1.18 -0.55 8.24 6.86 2kdcA14 VAL 38 HA 0.02 0.10 0.75 -0.75 4.13 4.25 2kdcA14 VAL 38 HB 0.02 0.06 0.07 -0.04 2.12 2.23 2kdcA14 VAL 38 HG13 0.02 -0.03 0.07 -0.04 0.97 1.00 2kdcA14 VAL 38 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2kdcA14 LEU 39 H 0.02 0.59 0.10 -0.55 8.37 8.54 2kdcA14 LEU 39 HA 0.01 0.14 0.74 -0.75 4.35 4.48 2kdcA14 LEU 39 HB2 0.01 0.06 0.30 -0.04 1.64 1.97 2kdcA14 LEU 39 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 2kdcA14 LEU 39 HG 0.02 0.02 0.03 -0.04 1.64 1.67 2kdcA14 LEU 39 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 2kdcA14 LEU 39 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 2kdcA14 LEU 40 H 0.00 0.44 0.16 -0.55 8.37 8.42 2kdcA14 LEU 40 HA -0.08 0.05 0.41 -0.75 4.35 3.98 2kdcA14 LEU 40 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 2kdcA14 LEU 40 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.56 2kdcA14 LEU 40 HG -0.07 0.02 0.03 -0.04 1.64 1.58 2kdcA14 LEU 40 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2kdcA14 LEU 40 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2kdcA14 ALA 41 H 0.00 0.19 -0.37 -0.55 8.40 7.67 2kdcA14 ALA 41 HA 0.00 0.04 0.36 -0.75 4.34 3.99 2kdcA14 ALA 41 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2kdcA14 VAL 42 H 0.01 0.18 -0.49 -0.55 8.24 7.39 2kdcA14 VAL 42 HA 0.04 0.14 0.73 -0.75 4.13 4.28 2kdcA14 VAL 42 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 2kdcA14 VAL 42 HG13 0.03 -0.01 0.02 -0.04 0.97 0.96 2kdcA14 VAL 42 HG23 0.04 -0.01 0.12 -0.04 0.95 1.06 2kdcA14 VAL 43 H -0.01 0.83 0.13 -0.55 8.24 8.65 2kdcA14 VAL 43 HA 0.11 0.03 0.45 -0.75 4.13 3.96 2kdcA14 VAL 43 HB -0.17 0.01 0.11 -0.04 2.12 2.03 2kdcA14 VAL 43 HG13 -0.80 -0.01 -0.09 -0.04 0.97 0.02 2kdcA14 VAL 43 HG23 -0.01 -0.03 0.07 -0.04 0.95 0.93 2kdcA14 ILE 44 H -0.07 0.43 -0.14 -0.55 8.25 7.92 2kdcA14 ILE 44 HA -0.07 0.01 0.39 -0.75 4.18 3.75 2kdcA14 ILE 44 HB -0.02 0.09 0.08 -0.04 1.89 2.00 2kdcA14 ILE 44 HG12 -0.10 -0.06 0.04 -0.04 1.49 1.33 2kdcA14 ILE 44 HG13 -0.11 -0.02 0.15 -0.04 1.21 1.19 2kdcA14 ILE 44 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2kdcA14 ILE 44 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 2kdcA14 ALA 45 H 0.03 0.14 -0.37 -0.55 8.40 7.66 2kdcA14 ALA 45 HA 0.06 0.18 0.42 -0.75 4.34 4.25 2kdcA14 ALA 45 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 2kdcA14 CYS 46 H 0.12 0.61 -0.13 -0.55 8.50 8.55 2kdcA14 CYS 46 HA 0.11 -0.01 0.40 -0.75 4.58 4.32 2kdcA14 CYS 46 HB2 0.14 -0.07 0.09 -0.04 2.97 3.09 2kdcA14 CYS 46 HB3 0.32 -0.06 0.21 -0.04 2.97 3.40 2kdcA14 TRP 47 H 0.53 0.59 0.01 -0.55 7.97 8.56 2kdcA14 TRP 47 HA 0.01 -0.07 0.42 -0.75 4.62 4.22 2kdcA14 TRP 47 HB2 0.01 0.08 0.20 -0.04 3.23 3.48 2kdcA14 TRP 47 HB3 0.01 -0.09 0.01 -0.04 3.23 3.12 2kdcA14 TRP 47 HD1 0.01 -0.00 0.14 -0.04 7.22 7.33 2kdcA14 TRP 47 HE1 0.01 -0.06 0.02 -0.04 10.20 10.13 2kdcA14 TRP 47 HE3 0.01 0.01 -0.01 -0.04 7.59 7.56 2kdcA14 TRP 47 HZ2 0.01 -0.03 -0.00 -0.04 7.44 7.38 2kdcA14 TRP 47 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 2kdcA14 TRP 47 HH2 0.01 -0.03 -0.00 -0.04 7.19 7.12 2kdcA14 LEU 48 H 0.23 0.36 -0.15 -0.55 8.37 8.26 2kdcA14 LEU 48 HA 0.10 0.01 0.59 -0.75 4.35 4.29 2kdcA14 LEU 48 HB2 0.07 0.19 0.15 -0.04 1.64 2.02 2kdcA14 LEU 48 HB3 0.07 -0.20 0.19 -0.04 1.64 1.66 2kdcA14 LEU 48 HG 0.14 0.15 0.15 -0.04 1.64 2.04 2kdcA14 LEU 48 HD13 0.05 -0.04 0.02 -0.04 0.93 0.92 2kdcA14 LEU 48 HD23 0.15 -0.03 -0.13 -0.04 0.89 0.84 2kdcA14 ASP 49 H 0.05 -0.07 0.12 -0.55 8.40 7.95 2kdcA14 ASP 49 HA 0.04 0.22 0.67 -0.75 4.63 4.80 2kdcA14 ASP 49 HB2 0.02 -0.05 0.10 -0.04 2.71 2.73 2kdcA14 ASP 49 HB3 0.02 -0.08 0.25 -0.04 2.70 2.84 2kdcA14 VAL 50 H 0.02 0.21 0.23 -0.55 8.24 8.15 2kdcA14 VAL 50 HA 0.02 0.06 0.61 -0.75 4.13 4.07 2kdcA14 VAL 50 HB 0.04 0.22 -0.15 -0.04 2.12 2.19 2kdcA14 VAL 50 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2kdcA14 VAL 50 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 2kdcA14 ASP 51 H 0.01 0.23 0.13 -0.55 8.40 8.23 2kdcA14 ASP 51 HA -0.00 0.14 0.57 -0.75 4.63 4.59 2kdcA14 ASP 51 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 2kdcA14 ASP 51 HB3 -0.01 -0.10 0.23 -0.04 2.70 2.78 2kdcA14 ALA 52 H -0.01 0.09 0.15 -0.55 8.40 8.10 2kdcA14 ALA 52 HA -0.00 0.08 0.37 -0.75 4.34 4.04 2kdcA14 ALA 52 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 2kdcA14 ILE 53 H 0.01 0.12 0.19 -0.55 8.25 8.02 2kdcA14 ILE 53 HA 0.01 0.22 0.79 -0.75 4.18 4.45 2kdcA14 ILE 53 HB 0.02 -0.11 0.25 -0.04 1.89 2.00 2kdcA14 ILE 53 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 2kdcA14 ILE 53 HG13 0.02 0.07 0.00 -0.04 1.21 1.26 2kdcA14 ILE 53 HG23 0.02 0.12 -0.10 -0.04 0.93 0.93 2kdcA14 ILE 53 HD13 0.01 0.06 -0.04 -0.04 0.88 0.87 2kdcA14 THR 54 H 0.00 0.16 0.09 -0.55 8.28 7.98 2kdcA14 THR 54 HA 0.01 0.09 0.38 -0.75 4.39 4.11 2kdcA14 THR 54 HB 0.00 0.07 0.08 -0.04 4.32 4.43 2kdcA14 THR 54 HG23 0.00 0.01 0.10 -0.04 1.22 1.29 2kdcA14 ARG 55 H 0.01 0.03 -0.73 -0.55 8.46 7.22 2kdcA14 ARG 55 HA 0.01 0.07 0.39 -0.75 4.34 4.05 2kdcA14 ARG 55 HB2 0.01 0.04 -0.03 -0.04 1.90 1.88 2kdcA14 ARG 55 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2kdcA14 ARG 55 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 2kdcA14 ARG 55 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 2kdcA14 ARG 55 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2kdcA14 ARG 55 HD3 0.01 0.09 0.03 -0.04 3.22 3.31 2kdcA14 VAL 56 H 0.01 0.57 -0.02 -0.55 8.24 8.26 2kdcA14 VAL 56 HA 0.01 0.01 0.39 -0.75 4.13 3.79 2kdcA14 VAL 56 HB 0.01 0.15 0.15 -0.04 2.12 2.39 2kdcA14 VAL 56 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 2kdcA14 VAL 56 HG23 0.02 -0.00 0.10 -0.04 0.95 1.03 2kdcA14 LEU 57 H 0.01 0.31 -0.39 -0.55 8.37 7.75 2kdcA14 LEU 57 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 2kdcA14 LEU 57 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 2kdcA14 LEU 57 HB3 0.01 0.22 0.18 -0.04 1.64 2.00 2kdcA14 LEU 57 HG 0.01 0.00 -0.26 -0.04 1.64 1.35 2kdcA14 LEU 57 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 2kdcA14 LEU 57 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2kdcA14 LEU 58 H 0.01 0.36 -0.15 -0.55 8.37 8.04 2kdcA14 LEU 58 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 2kdcA14 LEU 58 HB2 0.01 0.22 0.20 -0.04 1.64 2.02 2kdcA14 LEU 58 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2kdcA14 LEU 58 HG 0.00 -0.02 0.07 -0.04 1.64 1.66 2kdcA14 LEU 58 HD13 0.00 0.01 0.05 -0.04 0.93 0.96 2kdcA14 LEU 58 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 2kdcA14 ILE 59 H 0.01 0.32 -0.21 -0.55 8.25 7.82 2kdcA14 ILE 59 HA 0.01 0.05 0.53 -0.75 4.18 4.01 2kdcA14 ILE 59 HB 0.01 0.04 0.22 -0.04 1.89 2.12 2kdcA14 ILE 59 HG12 0.01 0.01 -0.00 -0.04 1.49 1.47 2kdcA14 ILE 59 HG13 0.01 0.00 0.00 -0.04 1.21 1.18 2kdcA14 ILE 59 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.79 2kdcA14 ILE 59 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 2kdcA14 SER 60 H 0.01 1.00 0.21 -0.55 8.46 9.13 2kdcA14 SER 60 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 2kdcA14 SER 60 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 2kdcA14 SER 60 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 2kdcA14 SER 61 H 0.01 0.78 -0.14 -0.55 8.46 8.55 2kdcA14 SER 61 HA 0.01 0.03 0.47 -0.75 4.49 4.25 2kdcA14 SER 61 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 2kdcA14 SER 61 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2kdcA14 VAL 62 H 0.01 0.44 0.03 -0.55 8.24 8.17 2kdcA14 VAL 62 HA 0.00 -0.02 0.44 -0.75 4.13 3.79 2kdcA14 VAL 62 HB 0.01 -0.08 0.14 -0.04 2.12 2.14 2kdcA14 VAL 62 HG13 0.01 -0.01 0.16 -0.04 0.97 1.09 2kdcA14 VAL 62 HG23 0.01 0.02 0.08 -0.04 0.95 1.01 2kdcA14 MET 63 H 0.01 0.57 -0.65 -0.55 8.47 7.84 2kdcA14 MET 63 HA 0.00 -0.07 0.38 -0.75 4.52 4.09 2kdcA14 MET 63 HB2 0.01 0.12 0.03 -0.04 2.15 2.27 2kdcA14 MET 63 HB3 0.01 0.24 0.10 -0.04 2.03 2.34 2kdcA14 MET 63 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.58 2kdcA14 MET 63 HG3 0.01 -0.10 0.01 -0.04 2.56 2.43 2kdcA14 MET 63 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 2kdcA14 LEU 64 H 0.01 0.71 -0.27 -0.55 8.37 8.27 2kdcA14 LEU 64 HA 0.01 0.01 0.46 -0.75 4.35 4.07 2kdcA14 LEU 64 HB2 0.00 0.24 0.22 -0.04 1.64 2.07 2kdcA14 LEU 64 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2kdcA14 LEU 64 HG 0.01 -0.02 0.09 -0.04 1.64 1.67 2kdcA14 LEU 64 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2kdcA14 LEU 64 HD23 0.01 0.04 0.12 -0.04 0.89 1.02 2kdcA14 VAL 65 H 0.00 0.31 -0.14 -0.55 8.24 7.86 2kdcA14 VAL 65 HA 0.00 0.05 0.46 -0.75 4.13 3.89 2kdcA14 VAL 65 HB 0.00 0.16 0.25 -0.04 2.12 2.50 2kdcA14 VAL 65 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2kdcA14 VAL 65 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2kdcA14 MET 66 H 0.00 0.53 -0.17 -0.55 8.47 8.28 2kdcA14 MET 66 HA -0.01 -0.03 0.52 -0.75 4.52 4.24 2kdcA14 MET 66 HB2 0.00 0.22 0.21 -0.04 2.15 2.55 2kdcA14 MET 66 HB3 -0.01 -0.09 0.09 -0.04 2.03 1.98 2kdcA14 MET 66 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.56 2kdcA14 MET 66 HG3 0.00 0.20 -0.02 -0.04 2.56 2.70 2kdcA14 MET 66 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 2kdcA14 ILE 67 H 0.00 0.62 -0.18 -0.55 8.25 8.14 2kdcA14 ILE 67 HA 0.00 -0.07 0.45 -0.75 4.18 3.81 2kdcA14 ILE 67 HB 0.00 0.25 0.23 -0.04 1.89 2.33 2kdcA14 ILE 67 HG12 0.01 -0.08 0.06 -0.04 1.49 1.43 2kdcA14 ILE 67 HG13 0.00 0.19 0.08 -0.04 1.21 1.44 2kdcA14 ILE 67 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.83 2kdcA14 ILE 67 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 2kdcA14 VAL 68 H 0.00 0.35 -0.36 -0.55 8.24 7.68 2kdcA14 VAL 68 HA 0.00 0.10 0.68 -0.75 4.13 4.16 2kdcA14 VAL 68 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 2kdcA14 VAL 68 HG13 0.00 0.03 0.10 -0.04 0.97 1.06 2kdcA14 VAL 68 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2kdcA14 GLU 69 H -0.00 0.22 -0.19 -0.55 8.60 8.08 2kdcA14 GLU 69 HA -0.01 0.15 0.71 -0.75 4.29 4.40 2kdcA14 GLU 69 HB2 -0.01 0.13 0.09 -0.04 2.09 2.26 2kdcA14 GLU 69 HB3 -0.01 -0.13 0.18 -0.04 1.99 1.98 2kdcA14 GLU 69 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.14 2kdcA14 GLU 69 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2kdcA14 ILE 70 H -0.01 0.40 0.31 -0.55 8.25 8.40 2kdcA14 ILE 70 HA -0.03 0.07 0.48 -0.75 4.18 3.94 2kdcA14 ILE 70 HB -0.01 0.05 0.14 -0.04 1.89 2.03 2kdcA14 ILE 70 HG12 -0.04 0.01 0.05 -0.04 1.49 1.47 2kdcA14 ILE 70 HG13 -0.02 -0.03 0.21 -0.04 1.21 1.33 2kdcA14 ILE 70 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2kdcA14 ILE 70 HD13 -0.02 0.00 0.02 -0.04 0.88 0.84 2kdcA14 LEU 71 H -0.00 0.43 0.04 -0.55 8.37 8.29 2kdcA14 LEU 71 HA 0.00 -0.05 0.42 -0.75 4.35 3.96 2kdcA14 LEU 71 HB2 0.00 0.00 0.28 -0.04 1.64 1.88 2kdcA14 LEU 71 HB3 0.00 0.19 0.10 -0.04 1.64 1.88 2kdcA14 LEU 71 HG 0.01 -0.06 0.09 -0.04 1.64 1.63 2kdcA14 LEU 71 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2kdcA14 LEU 71 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2kdcA14 ASN 72 H -0.00 0.20 -0.79 -0.55 8.53 7.39 2kdcA14 ASN 72 HA 0.00 -0.01 0.33 -0.75 4.76 4.32 2kdcA14 ASN 72 HB2 -0.00 0.22 0.02 -0.04 2.88 3.07 2kdcA14 ASN 72 HB3 -0.00 -0.09 0.11 -0.04 2.79 2.77 2kdcA14 ASN 72 HD21 -0.00 -0.06 0.12 -0.04 7.03 7.05 2kdcA14 ASN 72 HD22 0.00 -0.14 0.09 -0.04 7.74 7.65 2kdcA14 SER 73 H -0.01 0.46 -1.00 -0.55 8.46 7.37 2kdcA14 SER 73 HA -0.00 0.10 0.70 -0.75 4.49 4.53 2kdcA14 SER 73 HB2 -0.02 0.14 0.25 -0.04 3.95 4.27 2kdcA14 SER 73 HB3 -0.02 -0.09 0.15 -0.04 3.93 3.93 2kdcA14 ALA 74 H 0.00 0.45 0.16 -0.55 8.40 8.46 2kdcA14 ALA 74 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 2kdcA14 ALA 74 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2kdcA14 ILE 75 H 0.01 0.55 -0.00 -0.55 8.25 8.26 2kdcA14 ILE 75 HA 0.01 0.00 0.33 -0.75 4.18 3.76 2kdcA14 ILE 75 HB 0.01 -0.00 0.01 -0.04 1.89 1.86 2kdcA14 ILE 75 HG12 0.00 0.06 -0.05 -0.04 1.49 1.46 2kdcA14 ILE 75 HG13 0.00 0.08 -0.23 -0.04 1.21 1.02 2kdcA14 ILE 75 HG23 0.01 0.05 0.04 -0.04 0.93 0.98 2kdcA14 ILE 75 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.80 2kdcA14 GLU 76 H 0.01 0.16 -0.80 -0.55 8.60 7.42 2kdcA14 GLU 76 HA 0.01 0.09 0.57 -0.75 4.29 4.20 2kdcA14 GLU 76 HB2 0.00 0.13 0.10 -0.04 2.09 2.28 2kdcA14 GLU 76 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 2kdcA14 GLU 76 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 2kdcA14 GLU 76 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 2kdcA14 ALA 77 H 0.02 0.58 0.06 -0.55 8.40 8.51 2kdcA14 ALA 77 HA 0.03 -0.05 0.47 -0.75 4.34 4.03 2kdcA14 ALA 77 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 2kdcA14 VAL 78 H 0.02 0.51 -0.07 -0.55 8.24 8.15 2kdcA14 VAL 78 HA 0.01 0.10 0.10 -0.75 4.13 3.58 2kdcA14 VAL 78 HB 0.01 -0.10 0.01 -0.04 2.12 2.00 2kdcA14 VAL 78 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 2kdcA14 VAL 78 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.85 2kdcA14 VAL 79 H 0.01 0.04 -0.90 -0.55 8.24 6.84 2kdcA14 VAL 79 HA 0.01 0.04 0.53 -0.75 4.13 3.96 2kdcA14 VAL 79 HB 0.01 0.10 0.15 -0.04 2.12 2.33 2kdcA14 VAL 79 HG13 0.00 -0.03 0.02 -0.04 0.97 0.92 2kdcA14 VAL 79 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2kdcA14 ASP 80 H 0.01 0.18 -0.26 -0.55 8.40 7.78 2kdcA14 ASP 80 HA 0.01 0.03 0.60 -0.75 4.63 4.52 2kdcA14 ASP 80 HB2 0.01 0.08 0.11 -0.04 2.71 2.88 2kdcA14 ASP 80 HB3 0.02 -0.20 0.37 -0.04 2.70 2.85 2kdcA14 ARG 81 H 0.02 -0.09 0.20 -0.55 8.46 8.04 2kdcA14 ARG 81 HA 0.00 0.22 0.83 -0.75 4.34 4.64 2kdcA14 ARG 81 HB2 0.01 -0.12 0.14 -0.04 1.90 1.89 2kdcA14 ARG 81 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 2kdcA14 ARG 81 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 2kdcA14 ARG 81 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.48 2kdcA14 ARG 81 HD2 0.01 -0.04 0.01 -0.04 3.22 3.17 2kdcA14 ARG 81 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2kdcA14 ILE 82 H 0.03 -0.10 0.11 -0.55 8.25 7.74 2kdcA14 ILE 82 HA 0.01 -0.05 0.27 -0.75 4.18 3.65 2kdcA14 ILE 82 HB 0.04 0.01 -0.25 -0.04 1.89 1.65 2kdcA14 ILE 82 HG12 0.10 -0.01 0.02 -0.04 1.49 1.56 2kdcA14 ILE 82 HG13 0.05 -0.00 0.06 -0.04 1.21 1.27 2kdcA14 ILE 82 HG23 0.04 -0.04 -0.07 -0.04 0.93 0.81 2kdcA14 ILE 82 HD13 0.06 0.01 0.11 -0.04 0.88 1.02 2kdcA14 GLY 83 H 0.01 -0.14 0.13 -0.55 8.43 7.88 2kdcA14 GLY 83 HA2 0.00 -0.08 0.26 -0.51 4.01 3.68 2kdcA14 GLY 83 HA3 0.00 0.37 0.87 -0.51 4.01 4.74 2kdcA14 SER 84 H -0.00 -0.08 0.04 -0.55 8.46 7.87 2kdcA14 SER 84 HA -0.02 0.23 0.74 -0.75 4.49 4.69 2kdcA14 SER 84 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 2kdcA14 SER 84 HB3 -0.01 0.15 -0.18 -0.04 3.93 3.85 2kdcA14 GLU 85 H -0.07 0.24 -0.03 -0.55 8.60 8.19 2kdcA14 GLU 85 HA -0.17 0.06 0.76 -0.75 4.29 4.18 2kdcA14 GLU 85 HB2 -0.18 0.10 0.13 -0.04 2.09 2.09 2kdcA14 GLU 85 HB3 -0.66 -0.21 0.05 -0.04 1.99 1.13 2kdcA14 GLU 85 HG2 -0.03 0.03 -0.00 -0.04 2.34 2.30 2kdcA14 GLU 85 HG3 -0.03 0.02 0.01 -0.04 2.34 2.29 2kdcA14 TYR 86 H -0.01 0.15 0.21 -0.55 8.29 8.08 2kdcA14 TYR 86 HA -0.09 0.20 0.55 -0.75 4.56 4.47 2kdcA14 TYR 86 HB2 -0.03 0.04 0.07 -0.04 3.06 3.10 2kdcA14 TYR 86 HB3 0.02 -0.05 0.05 -0.04 2.98 2.96 2kdcA14 TYR 86 HD2 -0.00 -0.01 -0.11 -0.04 7.15 6.98 2kdcA14 TYR 86 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.80 2kdcA14 HIS 87 H -0.40 -0.10 -0.02 -0.55 8.41 7.35 2kdcA14 HIS 87 HA 0.05 0.18 0.57 -0.75 4.63 4.68 2kdcA14 HIS 87 HB2 0.03 0.03 -0.04 -0.04 3.26 3.24 2kdcA14 HIS 87 HB3 0.07 0.03 0.06 -0.04 3.20 3.31 2kdcA14 HIS 87 HD2 0.06 0.03 0.10 -0.04 6.97 7.12 2kdcA14 HIS 87 HE1 0.02 0.04 0.02 -0.04 7.75 7.79 2kdcA14 GLU 88 H -0.95 -0.10 -0.09 -0.55 8.60 6.91 2kdcA14 GLU 88 HA 0.06 -0.07 0.29 -0.75 4.29 3.82 2kdcA14 GLU 88 HB2 -0.12 -0.04 0.06 -0.04 2.09 1.94 2kdcA14 GLU 88 HB3 -0.18 0.11 -0.03 -0.04 1.99 1.84 2kdcA14 GLU 88 HG2 -0.04 0.05 -0.30 -0.04 2.34 2.00 2kdcA14 GLU 88 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.19 2kdcA14 LEU 89 H -0.00 -0.10 0.15 -0.55 8.37 7.87 2kdcA14 LEU 89 HA -0.05 0.08 0.43 -0.75 4.35 4.06 2kdcA14 LEU 89 HB2 -0.07 0.38 -0.25 -0.04 1.64 1.65 2kdcA14 LEU 89 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.46 2kdcA14 LEU 89 HG -0.04 -0.10 0.10 -0.04 1.64 1.56 2kdcA14 LEU 89 HD13 -0.09 0.01 0.08 -0.04 0.93 0.89 2kdcA14 LEU 89 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 2kdcA14 SER 90 H 0.01 0.06 0.15 -0.55 8.46 8.13 2kdcA14 SER 90 HA -0.00 0.19 0.63 -0.75 4.49 4.55 2kdcA14 SER 90 HB2 0.01 -0.03 0.18 -0.04 3.95 4.08 2kdcA14 SER 90 HB3 0.01 0.02 0.18 -0.04 3.93 4.09 2kdcA14 GLY 91 H -0.01 0.38 -0.65 -0.55 8.43 7.60 2kdcA14 GLY 91 HA2 -0.00 0.11 0.32 -0.51 4.01 3.92 2kdcA14 GLY 91 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 2kdcA14 ARG 92 H 0.00 0.20 0.17 -0.55 8.46 8.28 2kdcA14 ARG 92 HA 0.02 0.14 0.59 -0.75 4.34 4.33 2kdcA14 ARG 92 HB2 0.01 0.06 0.05 -0.04 1.90 1.98 2kdcA14 ARG 92 HB3 0.01 0.05 0.06 -0.04 1.80 1.87 2kdcA14 ARG 92 HG2 0.00 0.01 0.10 -0.04 1.67 1.74 2kdcA14 ARG 92 HG3 0.01 -0.06 0.03 -0.04 1.67 1.60 2kdcA14 ARG 92 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2kdcA14 ARG 92 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2kdcA14 ALA 93 H 0.01 0.03 -0.01 -0.55 8.40 7.89 2kdcA14 ALA 93 HA 0.01 0.14 0.43 -0.75 4.34 4.17 2kdcA14 ALA 93 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2kdcA14 LYS 94 H 0.01 0.21 -0.13 -0.55 8.42 7.96 2kdcA14 LYS 94 HA 0.01 0.05 0.46 -0.75 4.32 4.08 2kdcA14 LYS 94 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 2kdcA14 LYS 94 HB3 0.01 0.20 0.08 -0.04 1.79 2.04 2kdcA14 LYS 94 HG2 0.01 -0.15 0.00 -0.04 1.46 1.28 2kdcA14 LYS 94 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 2kdcA14 LYS 94 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2kdcA14 LYS 94 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 2kdcA14 LYS 94 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 2kdcA14 LYS 94 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2kdcA14 ASP 95 H 0.02 0.19 -0.54 -0.55 8.40 7.52 2kdcA14 ASP 95 HA 0.03 -0.00 0.28 -0.75 4.63 4.18 2kdcA14 ASP 95 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 2kdcA14 ASP 95 HB3 0.02 0.22 0.05 -0.04 2.70 2.96 2kdcA14 MET 96 H 0.02 0.33 -0.63 -0.55 8.47 7.64 2kdcA14 MET 96 HA 0.02 0.07 0.51 -0.75 4.52 4.37 2kdcA14 MET 96 HB2 0.01 0.14 0.16 -0.04 2.15 2.42 2kdcA14 MET 96 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 2kdcA14 MET 96 HG2 0.02 -0.02 0.02 -0.04 2.63 2.60 2kdcA14 MET 96 HG3 0.02 0.06 0.04 -0.04 2.56 2.64 2kdcA14 MET 96 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2kdcA14 GLY 97 H 0.01 0.24 0.04 -0.55 8.43 8.17 2kdcA14 GLY 97 HA2 0.01 0.02 0.47 -0.51 4.01 4.00 2kdcA14 GLY 97 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 2kdcA14 SER 98 H 0.01 0.97 -0.09 -0.55 8.46 8.81 2kdcA14 SER 98 HA 0.01 0.00 0.29 -0.75 4.49 4.04 2kdcA14 SER 98 HB2 0.02 0.19 0.01 -0.04 3.95 4.12 2kdcA14 SER 98 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2kdcA14 ALA 99 H 0.01 0.31 -0.74 -0.55 8.40 7.43 2kdcA14 ALA 99 HA 0.01 0.09 0.71 -0.75 4.34 4.39 2kdcA14 ALA 99 HB3 0.01 0.05 0.09 -0.04 1.41 1.53 2kdcA14 ALA 100 H 0.01 0.43 0.14 -0.55 8.40 8.44 2kdcA14 ALA 100 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 2kdcA14 ALA 100 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2kdcA14 VAL 101 H 0.00 0.44 -0.69 -0.55 8.24 7.44 2kdcA14 VAL 101 HA -0.01 0.07 0.49 -0.75 4.13 3.93 2kdcA14 VAL 101 HB 0.00 0.06 0.08 -0.04 2.12 2.22 2kdcA14 VAL 101 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2kdcA14 VAL 101 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.75 2kdcA14 LEU 102 H 0.00 0.31 0.02 -0.55 8.37 8.16 2kdcA14 LEU 102 HA -0.00 0.07 0.50 -0.75 4.35 4.17 2kdcA14 LEU 102 HB2 0.01 0.08 0.20 -0.04 1.64 1.88 2kdcA14 LEU 102 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2kdcA14 LEU 102 HG 0.01 0.01 0.07 -0.04 1.64 1.68 2kdcA14 LEU 102 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2kdcA14 LEU 102 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2kdcA14 ILE 103 H 0.00 0.63 -0.15 -0.55 8.25 8.18 2kdcA14 ILE 103 HA 0.01 0.08 0.56 -0.75 4.18 4.08 2kdcA14 ILE 103 HB 0.01 0.13 -0.04 -0.04 1.89 1.95 2kdcA14 ILE 103 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.39 2kdcA14 ILE 103 HG13 0.02 -0.01 0.00 -0.04 1.21 1.18 2kdcA14 ILE 103 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2kdcA14 ILE 103 HD13 0.01 0.06 -0.06 -0.04 0.88 0.85 2kdcA14 ALA 104 H -0.01 0.36 -0.43 -0.55 8.40 7.77 2kdcA14 ALA 104 HA -0.02 -0.11 0.45 -0.75 4.34 3.90 2kdcA14 ALA 104 HB3 -0.03 0.05 0.19 -0.04 1.41 1.57 2kdcA14 ILE 105 H -0.02 0.32 -0.33 -0.55 8.25 7.67 2kdcA14 ILE 105 HA -0.06 0.06 0.38 -0.75 4.18 3.80 2kdcA14 ILE 105 HB -0.03 0.01 -0.02 -0.04 1.89 1.81 2kdcA14 ILE 105 HG12 -0.01 0.04 0.09 -0.04 1.49 1.57 2kdcA14 ILE 105 HG13 -0.01 -0.15 0.11 -0.04 1.21 1.13 2kdcA14 ILE 105 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 2kdcA14 ILE 105 HD13 -0.01 -0.02 0.07 -0.04 0.88 0.88 2kdcA14 ILE 106 H -0.01 0.24 -0.19 -0.55 8.25 7.75 2kdcA14 ILE 106 HA 0.00 0.07 0.55 -0.75 4.18 4.05 2kdcA14 ILE 106 HB 0.03 -0.01 0.06 -0.04 1.89 1.92 2kdcA14 ILE 106 HG12 0.01 0.07 0.22 -0.04 1.49 1.75 2kdcA14 ILE 106 HG13 0.02 0.10 0.10 -0.04 1.21 1.39 2kdcA14 ILE 106 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 2kdcA14 ILE 106 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 2kdcA14 VAL 107 H -0.00 0.64 -0.15 -0.55 8.24 8.18 2kdcA14 VAL 107 HA 0.04 0.05 0.60 -0.75 4.13 4.07 2kdcA14 VAL 107 HB 0.01 0.11 0.10 -0.04 2.12 2.30 2kdcA14 VAL 107 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 2kdcA14 VAL 107 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.89 2kdcA14 ALA 108 H -0.04 0.24 0.20 -0.55 8.40 8.26 2kdcA14 ALA 108 HA -0.19 -0.04 0.35 -0.75 4.34 3.70 2kdcA14 ALA 108 HB3 -0.26 -0.01 0.11 -0.04 1.41 1.21 2kdcA14 VAL 109 H -0.10 0.11 -1.17 -0.55 8.24 6.53 2kdcA14 VAL 109 HA -0.16 0.11 0.74 -0.75 4.13 4.05 2kdcA14 VAL 109 HB -0.04 -0.00 0.24 -0.04 2.12 2.28 2kdcA14 VAL 109 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.83 2kdcA14 VAL 109 HG23 -0.12 -0.05 0.02 -0.04 0.95 0.76 2kdcA14 ILE 110 H 0.01 0.28 0.14 -0.55 8.25 8.13 2kdcA14 ILE 110 HA 0.08 -0.01 0.40 -0.75 4.18 3.89 2kdcA14 ILE 110 HB 0.06 0.16 0.20 -0.04 1.89 2.27 2kdcA14 ILE 110 HG12 0.02 0.07 0.31 -0.04 1.49 1.85 2kdcA14 ILE 110 HG13 0.04 -0.03 0.13 -0.04 1.21 1.31 2kdcA14 ILE 110 HG23 0.07 -0.03 0.05 -0.04 0.93 0.99 2kdcA14 ILE 110 HD13 0.04 -0.02 0.07 -0.04 0.88 0.92 2kdcA14 THR 111 H 0.09 0.63 -0.34 -0.55 8.28 8.12 2kdcA14 THR 111 HA 0.14 -0.02 0.47 -0.75 4.39 4.22 2kdcA14 THR 111 HB 0.30 0.06 -0.08 -0.04 4.32 4.55 2kdcA14 THR 111 HG23 0.17 -0.03 -0.09 -0.04 1.22 1.23 2kdcA14 TRP 112 H 0.42 0.39 -0.17 -0.55 7.97 8.06 2kdcA14 TRP 112 HA 0.00 -0.05 0.35 -0.75 4.62 4.16 2kdcA14 TRP 112 HB2 -0.00 0.24 0.20 -0.04 3.23 3.62 2kdcA14 TRP 112 HB3 -0.02 -0.07 0.06 -0.04 3.23 3.16 2kdcA14 TRP 112 HD1 0.02 -0.16 -0.05 -0.04 7.22 6.99 2kdcA14 TRP 112 HE1 0.02 -0.08 0.02 -0.04 10.20 10.12 2kdcA14 TRP 112 HE3 -0.01 -0.01 0.04 -0.04 7.59 7.57 2kdcA14 TRP 112 HZ2 0.01 -0.04 0.02 -0.04 7.44 7.39 2kdcA14 TRP 112 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.08 2kdcA14 TRP 112 HH2 0.00 -0.03 0.01 -0.04 7.19 7.14 2kdcA14 CYS 113 H 0.20 0.33 -0.82 -0.55 8.50 7.66 2kdcA14 CYS 113 HA 0.04 0.02 0.41 -0.75 4.58 4.30 2kdcA14 CYS 113 HB2 0.12 -0.00 0.07 -0.04 2.97 3.12 2kdcA14 CYS 113 HB3 0.16 0.10 0.18 -0.04 2.97 3.36 2kdcA14 ILE 114 H 0.15 0.51 0.11 -0.55 8.25 8.48 2kdcA14 ILE 114 HA 0.34 0.04 0.46 -0.75 4.18 4.27 2kdcA14 ILE 114 HB 0.11 0.02 0.14 -0.04 1.89 2.12 2kdcA14 ILE 114 HG12 0.13 0.32 0.22 -0.04 1.49 2.11 2kdcA14 ILE 114 HG13 0.09 -0.05 0.05 -0.04 1.21 1.25 2kdcA14 ILE 114 HG23 0.10 -0.02 -0.02 -0.04 0.93 0.96 2kdcA14 ILE 114 HD13 0.16 -0.03 -0.02 -0.04 0.88 0.95 2kdcA14 LEU 115 H 0.06 0.68 -0.02 -0.55 8.37 8.54 2kdcA14 LEU 115 HA -0.03 0.01 0.39 -0.75 4.35 3.96 2kdcA14 LEU 115 HB2 -0.03 0.10 0.05 -0.04 1.64 1.72 2kdcA14 LEU 115 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 2kdcA14 LEU 115 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 2kdcA14 LEU 115 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 2kdcA14 LEU 115 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2kdcA14 LEU 116 H -0.19 0.46 -0.45 -0.55 8.37 7.64 2kdcA14 LEU 116 HA -0.70 -0.03 0.42 -0.75 4.35 3.28 2kdcA14 LEU 116 HB2 -0.22 0.07 0.20 -0.04 1.64 1.64 2kdcA14 LEU 116 HB3 -0.41 0.23 0.22 -0.04 1.64 1.64 2kdcA14 LEU 116 HG -0.70 -0.02 -0.17 -0.04 1.64 0.72 2kdcA14 LEU 116 HD13 -0.19 -0.03 0.10 -0.04 0.93 0.77 2kdcA14 LEU 116 HD23 -0.32 -0.02 0.01 -0.04 0.89 0.52 2kdcA14 TRP 117 H -0.06 0.37 -0.36 -0.55 7.97 7.37 2kdcA14 TRP 117 HA 0.04 0.00 0.53 -0.75 4.62 4.44 2kdcA14 TRP 117 HB2 -0.01 0.16 0.20 -0.04 3.23 3.54 2kdcA14 TRP 117 HB3 0.03 -0.06 0.05 -0.04 3.23 3.21 2kdcA14 TRP 117 HD1 0.00 0.00 -0.08 -0.04 7.22 7.10 2kdcA14 TRP 117 HE1 0.00 -0.05 -0.03 -0.04 10.20 10.09 2kdcA14 TRP 117 HE3 0.14 0.04 0.05 -0.04 7.59 7.78 2kdcA14 TRP 117 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 2kdcA14 TRP 117 HZ3 -0.10 -0.03 -0.01 -0.04 7.13 6.95 2kdcA14 TRP 117 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.04 2kdcA14 SER 118 H -0.03 0.29 -0.28 -0.55 8.46 7.89 2kdcA14 SER 118 HA 0.12 0.02 0.45 -0.75 4.49 4.33 2kdcA14 SER 118 HB2 0.07 -0.06 0.09 -0.04 3.95 4.01 2kdcA14 SER 118 HB3 0.07 0.14 0.17 -0.04 3.93 4.27 2kdcA14 HIS 119 H -0.26 0.34 -0.18 -0.55 8.41 7.76 2kdcA14 HIS 119 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 2kdcA14 HIS 119 HB2 0.00 0.07 0.10 -0.04 3.26 3.39 2kdcA14 HIS 119 HB3 -0.01 -0.09 0.04 -0.04 3.20 3.10 2kdcA14 HIS 119 HD2 -0.11 -0.04 0.02 -0.04 6.97 6.79 2kdcA14 HIS 119 HE1 -0.09 -0.13 -0.05 -0.04 7.75 7.44 2kdcA14 PHE 120 H 0.22 0.25 -0.17 -0.55 8.34 8.08 2kdcA14 PHE 120 HA 0.06 -0.01 0.48 -0.75 4.62 4.39 2kdcA14 PHE 120 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 2kdcA14 PHE 120 HB3 0.14 0.08 0.10 -0.04 3.06 3.34 2kdcA14 PHE 120 HD2 0.18 0.03 -0.04 -0.04 7.28 7.42 2kdcA14 PHE 120 HE2 0.10 -0.02 -0.00 -0.04 7.38 7.42 2kdcA14 PHE 120 HZ 0.08 -0.02 0.00 -0.04 7.32 7.34 2kdcA14 GLY 121 H -1.08 0.14 0.09 -0.55 8.43 7.03 2kdcA14 GLY 121 HA2 -0.33 0.16 0.37 -0.51 4.01 3.70 2kdcA14 GLY 121 HA3 -0.25 0.10 0.15 -0.51 4.01 3.50