============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 20 1.000 3.659 60.267 15.701 -99.200 -91.000 TRP 22 1.040 4.219 59.391 5.736 -99.200 -91.000 TRP6 22 1.020 5.950 60.050 7.182 -99.200 -91.000 TYR 30 0.840 -1.823 67.564 5.774 -99.200 -91.000 PHE 43 1.000 1.656 69.850 -3.537 -99.200 -91.000 HIS 49 0.900 3.206 61.396 -19.132 -99.200 -91.000 TYR 59 0.840 1.681 63.778 6.658 -99.200 -91.000 PHE 67 1.000 -1.015 68.559 19.008 -99.200 -91.000 PHE 76 1.000 -1.841 71.676 29.154 -99.200 -91.000 HIS 83 0.900 -7.890 83.171 21.944 -99.200 -91.000 HIS 91 0.900 15.944 71.165 9.903 -99.200 -91.000 PHE 150 1.000 1.719 78.221 35.856 -99.200 -91.000 PHE 163 1.000 2.204 90.771 9.254 -99.200 -91.000 HIS 167 0.900 -2.457 98.762 -1.390 -99.200 -91.000 TYR 184 0.840 -7.058 68.600 8.872 -99.200 -91.000 HIS 194 0.900 -12.216 70.817 14.875 -99.200 -91.000 TRP 198 1.040 -26.448 67.363 20.855 -99.200 -91.000 TRP6 198 1.020 -25.009 66.992 22.681 -99.200 -91.000 PHE 199 1.000 -18.102 68.480 21.676 -99.200 -91.000 PHE 206 1.000 -17.054 77.821 18.104 -99.200 -91.000 HIS 212 0.900 -10.375 69.147 12.073 -99.200 -91.000 TYR 217 0.840 0.553 75.802 10.303 -99.200 -91.000 PHE 243 1.000 -3.540 77.899 14.486 -99.200 -91.000 PHE 248 1.000 -18.134 79.396 12.060 -99.200 -91.000 TRP 258 1.040 2.616 92.833 3.207 -99.200 -91.000 TRP6 258 1.020 0.828 91.803 4.323 -99.200 -91.000 PHE 267 1.000 1.351 83.066 6.844 -99.200 -91.000 TYR 286 0.840 10.489 82.746 -0.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khpA1 PRO -2 HA 0.01 -0.00 0.23 -0.51 4.44 4.17 3khpA1 PRO -2 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.20 3khpA1 PRO -2 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 3khpA1 PRO -2 HG2 0.01 -0.00 0.03 -0.04 2.03 2.02 3khpA1 PRO -2 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 3khpA1 PRO -2 HD2 0.01 -0.02 0.06 -0.04 3.68 3.69 3khpA1 PRO -2 HD3 0.01 0.01 0.04 -0.04 3.65 3.67 3khpA1 GLY -1 H 0.01 0.16 0.07 -0.55 8.43 8.12 3khpA1 GLY -1 HA2 0.01 0.16 0.67 -0.51 4.01 4.34 3khpA1 GLY -1 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 3khpA1 SER 0 H 0.02 0.10 -0.38 -0.55 8.46 7.65 3khpA1 SER 0 HA 0.03 0.17 0.69 -0.75 4.49 4.63 3khpA1 SER 0 HB2 0.03 -0.05 -0.02 -0.04 3.95 3.87 3khpA1 SER 0 HB3 0.05 0.13 -0.08 -0.04 3.93 3.98 3khpA1 MET 1 H 0.03 0.18 0.14 -0.55 8.47 8.27 3khpA1 MET 1 HA 0.03 0.10 0.69 -0.75 4.52 4.59 3khpA1 MET 1 HB2 0.02 0.03 0.05 -0.04 2.15 2.21 3khpA1 MET 1 HB3 -0.01 0.02 0.01 -0.04 2.03 2.02 3khpA1 MET 1 HG2 0.13 0.11 -0.20 -0.04 2.63 2.63 3khpA1 MET 1 HG3 0.09 -0.02 0.02 -0.04 2.56 2.61 3khpA1 MET 1 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 3khpA1 ALA 2 H 0.03 0.10 0.14 -0.55 8.40 8.13 3khpA1 ALA 2 HA 0.01 0.09 0.54 -0.75 4.34 4.23 3khpA1 ALA 2 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 3khpA1 ILE 3 H -0.05 0.25 0.16 -0.55 8.25 8.06 3khpA1 ILE 3 HA -0.03 0.19 0.67 -0.75 4.18 4.26 3khpA1 ILE 3 HB -0.88 -0.01 0.06 -0.04 1.89 1.02 3khpA1 ILE 3 HG12 -0.09 -0.01 -0.26 -0.04 1.49 1.09 3khpA1 ILE 3 HG13 -0.16 0.07 -0.62 -0.04 1.21 0.47 3khpA1 ILE 3 HG23 -0.60 -0.02 -0.26 -0.04 0.93 0.01 3khpA1 ILE 3 HD13 -0.39 0.01 -0.12 -0.04 0.88 0.34 3khpA1 ASP 4 H -0.01 0.79 0.28 -0.55 8.40 8.91 3khpA1 ASP 4 HA 0.04 0.13 0.59 -0.75 4.63 4.64 3khpA1 ASP 4 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 3khpA1 ASP 4 HB3 0.02 0.02 0.30 -0.04 2.70 3.00 3khpA1 PRO 5 HA 0.18 0.05 0.34 -0.51 4.44 4.50 3khpA1 PRO 5 HB2 0.13 0.07 -0.04 -0.04 2.28 2.40 3khpA1 PRO 5 HB3 0.35 -0.13 -0.16 -0.04 2.02 2.04 3khpA1 PRO 5 HG2 0.13 0.04 0.05 -0.04 2.03 2.21 3khpA1 PRO 5 HG3 0.36 0.27 0.02 -0.04 2.03 2.63 3khpA1 PRO 5 HD2 0.09 0.00 0.20 -0.04 3.68 3.93 3khpA1 PRO 5 HD3 0.13 0.31 0.42 -0.04 3.65 4.47 3khpA1 ASN 6 H 0.06 0.09 -0.43 -0.55 8.53 7.71 3khpA1 ASN 6 HA 0.05 0.17 0.71 -0.75 4.76 4.94 3khpA1 ASN 6 HB2 0.04 -0.00 0.02 -0.04 2.88 2.90 3khpA1 ASN 6 HB3 0.03 0.03 0.13 -0.04 2.79 2.94 3khpA1 ASN 6 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 3khpA1 ASN 6 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 3khpA1 SER 7 H 0.05 0.32 -0.32 -0.55 8.46 7.97 3khpA1 SER 7 HA 0.03 0.15 0.45 -0.75 4.49 4.36 3khpA1 SER 7 HB2 0.03 -0.02 0.01 -0.04 3.95 3.92 3khpA1 SER 7 HB3 0.03 0.01 0.07 -0.04 3.93 3.99 3khpA1 ILE 8 H 0.05 0.10 -0.24 -0.55 8.25 7.61 3khpA1 ILE 8 HA 0.04 0.00 0.32 -0.75 4.18 3.80 3khpA1 ILE 8 HB 0.04 0.01 0.05 -0.04 1.89 1.96 3khpA1 ILE 8 HG12 0.06 -0.08 -0.15 -0.04 1.49 1.27 3khpA1 ILE 8 HG13 0.07 0.00 0.00 -0.04 1.21 1.24 3khpA1 ILE 8 HG23 0.03 0.02 -0.21 -0.04 0.93 0.74 3khpA1 ILE 8 HD13 0.06 0.03 0.09 -0.04 0.88 1.02 3khpA1 GLY 9 H 0.03 0.54 0.33 -0.55 8.43 8.79 3khpA1 GLY 9 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 3khpA1 GLY 9 HA3 0.02 0.09 0.68 -0.51 4.01 4.29 3khpA1 ALA 10 H 0.03 0.66 -0.12 -0.55 8.40 8.42 3khpA1 ALA 10 HA 0.02 0.03 0.49 -0.75 4.34 4.13 3khpA1 ALA 10 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 3khpA1 VAL 11 H 0.02 0.21 0.27 -0.55 8.24 8.19 3khpA1 VAL 11 HA 0.03 0.23 1.15 -0.75 4.13 4.78 3khpA1 VAL 11 HB 0.02 0.08 0.12 -0.04 2.12 2.30 3khpA1 VAL 11 HG13 0.02 0.05 -0.14 -0.04 0.97 0.85 3khpA1 VAL 11 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 3khpA1 THR 12 H 0.03 0.35 0.27 -0.55 8.28 8.38 3khpA1 THR 12 HA 0.02 0.11 0.68 -0.75 4.39 4.45 3khpA1 THR 12 HB 0.04 0.10 0.07 -0.04 4.32 4.49 3khpA1 THR 12 HG23 0.04 -0.03 -0.23 -0.04 1.22 0.96 3khpA1 GLU 13 H 0.02 0.06 0.15 -0.55 8.60 8.29 3khpA1 GLU 13 HA 0.02 0.12 0.62 -0.75 4.29 4.31 3khpA1 GLU 13 HB2 0.02 -0.03 0.09 -0.04 2.09 2.12 3khpA1 GLU 13 HB3 0.02 0.07 0.11 -0.04 1.99 2.14 3khpA1 GLU 13 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 3khpA1 GLU 13 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3khpA1 PRO 14 HA 0.06 0.23 0.41 -0.51 4.44 4.62 3khpA1 PRO 14 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 3khpA1 PRO 14 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.99 3khpA1 PRO 14 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3khpA1 PRO 14 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3khpA1 PRO 14 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 3khpA1 PRO 14 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 3khpA1 MET 15 H 0.12 0.74 0.43 -0.55 8.47 9.20 3khpA1 MET 15 HA 0.03 0.09 0.81 -0.75 4.52 4.69 3khpA1 MET 15 HB2 0.09 0.08 0.04 -0.04 2.15 2.31 3khpA1 MET 15 HB3 0.26 -0.02 0.13 -0.04 2.03 2.36 3khpA1 MET 15 HG2 -0.21 0.08 -0.06 -0.04 2.63 2.40 3khpA1 MET 15 HG3 -0.05 -0.01 0.09 -0.04 2.56 2.54 3khpA1 MET 15 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 3khpA1 LEU 16 H -0.00 0.14 0.11 -0.55 8.37 8.07 3khpA1 LEU 16 HA 0.12 0.31 0.85 -0.75 4.35 4.88 3khpA1 LEU 16 HB2 0.01 -0.01 0.15 -0.04 1.64 1.74 3khpA1 LEU 16 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 3khpA1 LEU 16 HG 0.04 0.01 -0.07 -0.04 1.64 1.57 3khpA1 LEU 16 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 3khpA1 LEU 16 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3khpA1 PHE 17 H 0.37 0.76 0.46 -0.55 8.34 9.39 3khpA1 PHE 17 HA 0.11 0.00 0.92 -0.75 4.62 4.89 3khpA1 PHE 17 HB2 0.16 0.09 0.26 -0.04 3.15 3.61 3khpA1 PHE 17 HB3 0.19 0.00 0.07 -0.04 3.06 3.27 3khpA1 PHE 17 HD2 0.04 0.06 -0.05 -0.04 7.28 7.29 3khpA1 PHE 17 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3khpA1 PHE 17 HZ 0.02 -0.09 -0.05 -0.04 7.32 7.16 3khpA1 GLU 18 H 0.17 0.28 0.17 -0.55 8.60 8.68 3khpA1 GLU 18 HA 0.03 0.30 1.17 -0.75 4.29 5.03 3khpA1 GLU 18 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 3khpA1 GLU 18 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.94 3khpA1 GLU 18 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.21 3khpA1 GLU 18 HG3 0.01 -0.02 -0.18 -0.04 2.34 2.11 3khpA1 TRP 19 H -0.31 0.68 0.40 -0.55 7.97 8.20 3khpA1 TRP 19 HA 0.07 0.08 0.78 -0.75 4.62 4.80 3khpA1 TRP 19 HB2 0.13 -0.03 0.09 -0.04 3.23 3.38 3khpA1 TRP 19 HB3 0.19 0.08 -0.34 -0.04 3.23 3.12 3khpA1 TRP 19 HD1 -0.03 0.23 -0.23 -0.04 7.22 7.14 3khpA1 TRP 19 HE1 -0.02 0.45 -0.48 -0.04 10.20 10.12 3khpA1 TRP 19 HE3 0.16 -0.07 -0.45 -0.04 7.59 7.19 3khpA1 TRP 19 HZ2 0.08 0.10 -0.22 -0.04 7.44 7.36 3khpA1 TRP 19 HZ3 0.10 0.07 -0.25 -0.04 7.13 7.01 3khpA1 TRP 19 HH2 0.07 0.03 -0.25 -0.04 7.19 7.00 3khpA1 THR 20 H 0.22 0.10 0.24 -0.55 8.28 8.29 3khpA1 THR 20 HA -0.03 0.21 0.96 -0.75 4.39 4.78 3khpA1 THR 20 HB 0.02 -0.07 0.23 -0.04 4.32 4.46 3khpA1 THR 20 HG23 0.00 0.04 -0.04 -0.04 1.22 1.18 3khpA1 ASP 21 H 0.04 0.16 0.14 -0.55 8.40 8.20 3khpA1 ASP 21 HA 0.11 0.40 0.33 -0.75 4.63 4.72 3khpA1 ASP 21 HB2 0.04 0.04 0.02 -0.04 2.71 2.77 3khpA1 ASP 21 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 3khpA1 ARG 22 H 0.06 0.05 -0.19 -0.55 8.46 7.83 3khpA1 ARG 22 HA 0.04 0.09 0.45 -0.75 4.34 4.17 3khpA1 ARG 22 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 3khpA1 ARG 22 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 3khpA1 ARG 22 HG2 0.04 0.03 -0.11 -0.04 1.67 1.60 3khpA1 ARG 22 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 3khpA1 ARG 22 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 3khpA1 ARG 22 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 3khpA1 ASP 23 H 0.12 0.18 -0.27 -0.55 8.40 7.88 3khpA1 ASP 23 HA 0.09 0.11 0.44 -0.75 4.63 4.51 3khpA1 ASP 23 HB2 0.25 0.19 0.16 -0.04 2.71 3.26 3khpA1 ASP 23 HB3 0.19 0.06 0.02 -0.04 2.70 2.93 3khpA1 THR 24 H 0.02 0.30 -0.12 -0.55 8.28 7.93 3khpA1 THR 24 HA -0.50 0.04 0.41 -0.75 4.39 3.58 3khpA1 THR 24 HB -0.19 -0.02 0.02 -0.04 4.32 4.08 3khpA1 THR 24 HG23 -0.85 0.00 -0.10 -0.04 1.22 0.23 3khpA1 LEU 25 H 0.02 0.55 -0.05 -0.55 8.37 8.34 3khpA1 LEU 25 HA 0.05 0.24 0.57 -0.75 4.35 4.45 3khpA1 LEU 25 HB2 0.03 0.02 0.15 -0.04 1.64 1.81 3khpA1 LEU 25 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 3khpA1 LEU 25 HG 0.03 0.07 -0.01 -0.04 1.64 1.70 3khpA1 LEU 25 HD13 0.02 -0.06 -0.17 -0.04 0.93 0.69 3khpA1 LEU 25 HD23 0.03 0.08 -0.45 -0.04 0.89 0.51 3khpA1 LEU 26 H 0.04 0.61 -0.14 -0.55 8.37 8.34 3khpA1 LEU 26 HA 0.02 -0.02 0.34 -0.75 4.35 3.94 3khpA1 LEU 26 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 3khpA1 LEU 26 HB3 0.05 0.09 0.11 -0.04 1.64 1.85 3khpA1 LEU 26 HG 0.00 0.02 -0.26 -0.04 1.64 1.36 3khpA1 LEU 26 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 3khpA1 LEU 26 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 3khpA1 TYR 27 H 0.12 0.42 -0.38 -0.55 8.29 7.90 3khpA1 TYR 27 HA -0.01 0.02 0.42 -0.75 4.56 4.24 3khpA1 TYR 27 HB2 0.12 0.06 0.11 -0.04 3.06 3.31 3khpA1 TYR 27 HB3 -0.07 0.09 0.16 -0.04 2.98 3.12 3khpA1 TYR 27 HD2 0.03 0.04 -0.09 -0.04 7.15 7.09 3khpA1 TYR 27 HE2 0.13 -0.05 -0.17 -0.04 6.85 6.72 3khpA1 ALA 28 H 0.12 0.60 -0.06 -0.55 8.40 8.51 3khpA1 ALA 28 HA -0.07 -0.07 0.40 -0.75 4.34 3.85 3khpA1 ALA 28 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 3khpA1 ILE 29 H 0.00 0.56 -0.19 -0.55 8.25 8.07 3khpA1 ILE 29 HA -0.01 0.28 0.45 -0.75 4.18 4.15 3khpA1 ILE 29 HB 0.00 0.08 0.08 -0.04 1.89 2.02 3khpA1 ILE 29 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 3khpA1 ILE 29 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 3khpA1 ILE 29 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.77 3khpA1 ILE 29 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3khpA1 GLY 30 H -0.05 0.53 -0.30 -0.55 8.43 8.06 3khpA1 GLY 30 HA2 0.02 -0.11 0.27 -0.51 4.01 3.69 3khpA1 GLY 30 HA3 -0.02 0.07 0.29 -0.51 4.01 3.84 3khpA1 VAL 31 H -0.21 0.49 -0.28 -0.55 8.24 7.69 3khpA1 VAL 31 HA -0.15 0.09 0.78 -0.75 4.13 4.11 3khpA1 VAL 31 HB -0.18 -0.07 -0.09 -0.04 2.12 1.74 3khpA1 VAL 31 HG13 -0.31 -0.02 -0.07 -0.04 0.97 0.53 3khpA1 VAL 31 HG23 -0.30 0.03 -0.05 -0.04 0.95 0.59 3khpA1 GLY 32 H -0.06 0.50 -0.49 -0.55 8.43 7.83 3khpA1 GLY 32 HA2 -0.03 -0.00 0.24 -0.51 4.01 3.71 3khpA1 GLY 32 HA3 -0.05 0.07 0.24 -0.51 4.01 3.76 3khpA1 ALA 33 H -0.06 0.46 -0.11 -0.55 8.40 8.14 3khpA1 ALA 33 HA -0.01 -0.02 0.53 -0.75 4.34 4.08 3khpA1 ALA 33 HB3 0.01 -0.02 -0.15 -0.04 1.41 1.22 3khpA1 GLY 34 H 0.03 0.01 0.09 -0.55 8.43 8.01 3khpA1 GLY 34 HA2 0.02 0.25 0.70 -0.51 4.01 4.47 3khpA1 GLY 34 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 3khpA1 THR 35 H 0.01 0.21 0.10 -0.55 8.28 8.06 3khpA1 THR 35 HA 0.02 0.11 0.40 -0.75 4.39 4.17 3khpA1 THR 35 HB 0.01 0.04 0.09 -0.04 4.32 4.42 3khpA1 THR 35 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 3khpA1 GLY 36 H 0.02 0.00 -0.51 -0.55 8.43 7.39 3khpA1 GLY 36 HA2 0.01 0.13 0.37 -0.51 4.01 4.01 3khpA1 GLY 36 HA3 0.02 0.04 0.25 -0.51 4.01 3.80 3khpA1 ASP 37 H 0.05 0.32 -0.37 -0.55 8.40 7.85 3khpA1 ASP 37 HA 0.04 0.22 0.87 -0.75 4.63 5.01 3khpA1 ASP 37 HB2 0.30 0.00 0.07 -0.04 2.71 3.05 3khpA1 ASP 37 HB3 0.12 0.12 -0.17 -0.04 2.70 2.73 3khpA1 LEU 38 H -0.01 0.30 -0.05 -0.55 8.37 8.06 3khpA1 LEU 38 HA 0.01 0.05 0.07 -0.75 4.35 3.72 3khpA1 LEU 38 HB2 -0.03 0.06 -0.03 -0.04 1.64 1.60 3khpA1 LEU 38 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 3khpA1 LEU 38 HG 0.00 0.11 -0.06 -0.04 1.64 1.66 3khpA1 LEU 38 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 3khpA1 LEU 38 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3khpA1 ALA 39 H -0.14 0.08 -0.31 -0.55 8.40 7.48 3khpA1 ALA 39 HA -0.18 0.18 0.50 -0.75 4.34 4.08 3khpA1 ALA 39 HB3 -0.46 0.02 0.05 -0.04 1.41 0.97 3khpA1 PHE 40 H -0.10 0.44 -0.07 -0.55 8.34 8.07 3khpA1 PHE 40 HA -0.00 0.34 0.84 -0.75 4.62 5.05 3khpA1 PHE 40 HB2 -0.01 0.06 0.08 -0.04 3.15 3.24 3khpA1 PHE 40 HB3 0.00 -0.05 0.07 -0.04 3.06 3.04 3khpA1 PHE 40 HD2 -0.00 0.11 -0.11 -0.04 7.28 7.23 3khpA1 PHE 40 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.12 3khpA1 PHE 40 HZ -0.01 0.02 -0.16 -0.04 7.32 7.13 3khpA1 THR 41 H 0.06 0.09 -0.10 -0.55 8.28 7.78 3khpA1 THR 41 HA 0.06 0.21 0.78 -0.75 4.39 4.69 3khpA1 THR 41 HB 0.03 -0.04 -0.02 -0.04 4.32 4.25 3khpA1 THR 41 HG23 0.07 -0.01 -0.43 -0.04 1.22 0.81 3khpA1 THR 42 H -0.00 0.47 -0.11 -0.55 8.28 8.09 3khpA1 THR 42 HA 0.01 0.12 0.72 -0.75 4.39 4.49 3khpA1 THR 42 HB 0.00 -0.21 0.04 -0.04 4.32 4.10 3khpA1 THR 42 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.96 3khpA1 GLU 43 H 0.00 0.08 0.13 -0.55 8.60 8.27 3khpA1 GLU 43 HA -0.01 0.26 0.96 -0.75 4.29 4.74 3khpA1 GLU 43 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 3khpA1 GLU 43 HB3 0.01 0.00 -0.03 -0.04 1.99 1.94 3khpA1 GLU 43 HG2 0.00 0.07 -0.39 -0.04 2.34 1.98 3khpA1 GLU 43 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 3khpA1 ASN 44 H -0.00 -0.00 0.04 -0.55 8.53 8.02 3khpA1 ASN 44 HA -0.00 0.28 0.88 -0.75 4.76 5.17 3khpA1 ASN 44 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 3khpA1 ASN 44 HB3 0.00 0.01 -0.07 -0.04 2.79 2.70 3khpA1 ASN 44 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3khpA1 ASN 44 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 3khpA1 SER 45 H -0.01 0.16 -0.17 -0.55 8.46 7.89 3khpA1 SER 45 HA 0.03 0.09 0.58 -0.75 4.49 4.43 3khpA1 SER 45 HB2 -0.01 0.09 -0.10 -0.04 3.95 3.89 3khpA1 SER 45 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 3khpA1 HIS 46 H 0.11 0.10 0.10 -0.55 8.41 8.18 3khpA1 HIS 46 HA -0.01 0.02 0.27 -0.75 4.63 4.16 3khpA1 HIS 46 HB2 -0.01 0.01 0.11 -0.04 3.26 3.34 3khpA1 HIS 46 HB3 -0.01 -0.01 0.15 -0.04 3.20 3.29 3khpA1 HIS 46 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 3khpA1 HIS 46 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 3khpA1 GLY 47 H -0.32 0.11 0.15 -0.55 8.43 7.83 3khpA1 GLY 47 HA2 -0.25 -0.01 0.29 -0.51 4.01 3.53 3khpA1 GLY 47 HA3 -0.31 0.06 0.32 -0.51 4.01 3.57 3khpA1 ILE 48 H -0.09 0.35 -0.23 -0.55 8.25 7.73 3khpA1 ILE 48 HA -0.08 0.12 0.80 -0.75 4.18 4.27 3khpA1 ILE 48 HB -0.06 -0.06 -0.22 -0.04 1.89 1.51 3khpA1 ILE 48 HG12 -0.06 0.08 -0.21 -0.04 1.49 1.26 3khpA1 ILE 48 HG13 -0.06 0.09 -0.85 -0.04 1.21 0.35 3khpA1 ILE 48 HG23 -0.10 -0.00 -0.25 -0.04 0.93 0.54 3khpA1 ILE 48 HD13 -0.03 -0.06 -0.19 -0.04 0.88 0.56 3khpA1 ASP 49 H -0.07 0.13 0.05 -0.55 8.40 7.97 3khpA1 ASP 49 HA -0.04 0.08 0.72 -0.75 4.63 4.64 3khpA1 ASP 49 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 3khpA1 ASP 49 HB3 -0.03 0.09 0.01 -0.04 2.70 2.72 3khpA1 GLN 50 H -0.03 0.07 0.21 -0.55 8.47 8.16 3khpA1 GLN 50 HA -0.09 0.33 0.63 -0.75 4.36 4.48 3khpA1 GLN 50 HB2 -0.01 -0.06 0.21 -0.04 2.15 2.24 3khpA1 GLN 50 HB3 0.00 -0.16 0.12 -0.04 2.02 1.93 3khpA1 GLN 50 HG2 0.02 0.16 -0.14 -0.04 2.40 2.39 3khpA1 GLN 50 HG3 -0.00 0.15 -0.07 -0.04 2.39 2.42 3khpA1 GLN 50 HE21 0.03 -0.10 -0.04 -0.04 6.97 6.81 3khpA1 GLN 50 HE22 0.04 0.19 -0.17 -0.04 7.69 7.71 3khpA1 GLN 51 H -0.20 0.56 0.33 -0.55 8.47 8.61 3khpA1 GLN 51 HA 0.01 0.12 0.73 -0.75 4.36 4.46 3khpA1 GLN 51 HB2 -0.52 -0.01 -0.04 -0.04 2.15 1.54 3khpA1 GLN 51 HB3 0.11 -0.08 0.03 -0.04 2.02 2.04 3khpA1 GLN 51 HG2 -0.06 0.02 0.03 -0.04 2.40 2.35 3khpA1 GLN 51 HG3 -0.20 0.15 -0.04 -0.04 2.39 2.25 3khpA1 GLN 51 HE21 -0.10 0.17 0.10 -0.04 6.97 7.10 3khpA1 GLN 51 HE22 -0.22 0.01 0.04 -0.04 7.69 7.48 3khpA1 VAL 52 H 0.12 0.19 0.08 -0.55 8.24 8.08 3khpA1 VAL 52 HA 0.11 0.15 0.76 -0.75 4.13 4.40 3khpA1 VAL 52 HB 0.06 0.07 -0.01 -0.04 2.12 2.20 3khpA1 VAL 52 HG13 -0.17 0.05 -0.19 -0.04 0.97 0.62 3khpA1 VAL 52 HG23 0.05 0.01 -0.48 -0.04 0.95 0.49 3khpA1 LEU 53 H 0.10 0.16 0.09 -0.55 8.37 8.17 3khpA1 LEU 53 HA -0.03 0.15 0.47 -0.75 4.35 4.18 3khpA1 LEU 53 HB2 0.21 -0.04 0.05 -0.04 1.64 1.82 3khpA1 LEU 53 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 3khpA1 LEU 53 HG -0.26 0.01 0.02 -0.04 1.64 1.36 3khpA1 LEU 53 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.76 3khpA1 LEU 53 HD23 -0.77 0.01 -0.06 -0.04 0.89 0.03 3khpA1 PRO 54 HA 0.00 0.13 0.41 -0.51 4.44 4.46 3khpA1 PRO 54 HB2 -0.02 0.03 -0.07 -0.04 2.28 2.17 3khpA1 PRO 54 HB3 -0.00 0.17 0.07 -0.04 2.02 2.21 3khpA1 PRO 54 HG2 -0.06 -0.04 0.03 -0.04 2.03 1.92 3khpA1 PRO 54 HG3 -0.03 0.21 0.09 -0.04 2.03 2.26 3khpA1 PRO 54 HD2 -0.08 0.05 0.19 -0.04 3.68 3.81 3khpA1 PRO 54 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 3khpA1 THR 55 H -0.00 0.15 -0.23 -0.55 8.28 7.65 3khpA1 THR 55 HA 0.05 0.12 0.34 -0.75 4.39 4.15 3khpA1 THR 55 HB 0.22 -0.00 -0.02 -0.04 4.32 4.48 3khpA1 THR 55 HG23 -0.22 0.04 -0.09 -0.04 1.22 0.91 3khpA1 TYR 56 H -0.02 0.41 -0.75 -0.55 8.29 7.38 3khpA1 TYR 56 HA -0.97 0.03 0.42 -0.75 4.56 3.29 3khpA1 TYR 56 HB2 -0.52 -0.03 0.02 -0.04 3.06 2.48 3khpA1 TYR 56 HB3 -0.37 0.15 -0.08 -0.04 2.98 2.64 3khpA1 TYR 56 HD2 -1.09 0.03 -0.12 -0.04 7.15 5.93 3khpA1 TYR 56 HE2 -1.21 0.05 -0.13 -0.04 6.85 5.52 3khpA1 ALA 57 H -0.13 0.62 -0.41 -0.55 8.40 7.93 3khpA1 ALA 57 HA -0.30 -0.01 0.25 -0.75 4.34 3.52 3khpA1 ALA 57 HB3 -0.10 0.03 0.00 -0.04 1.41 1.30 3khpA1 VAL 58 H -0.17 0.46 -0.42 -0.55 8.24 7.55 3khpA1 VAL 58 HA -0.26 0.06 0.21 -0.75 4.13 3.39 3khpA1 VAL 58 HB -0.14 -0.07 0.04 -0.04 2.12 1.91 3khpA1 VAL 58 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 3khpA1 VAL 58 HG23 0.04 0.10 -0.08 -0.04 0.95 0.96 3khpA1 ILE 59 H -0.60 0.41 -0.40 -0.55 8.25 7.10 3khpA1 ILE 59 HA -0.26 0.15 0.74 -0.75 4.18 4.05 3khpA1 ILE 59 HB -1.30 0.05 0.06 -0.04 1.89 0.65 3khpA1 ILE 59 HG12 -0.37 -0.06 -0.08 -0.04 1.49 0.94 3khpA1 ILE 59 HG13 -0.19 -0.00 -0.02 -0.04 1.21 0.95 3khpA1 ILE 59 HG23 -0.18 0.01 -0.08 -0.04 0.93 0.63 3khpA1 ILE 59 HD13 -0.01 0.04 -0.17 -0.04 0.88 0.71 3khpA1 CYS 60 H -0.89 0.36 -0.02 -0.55 8.50 7.41 3khpA1 CYS 60 HA -0.32 0.13 0.69 -0.75 4.58 4.33 3khpA1 CYS 60 HB2 -0.24 -0.04 -0.04 -0.04 2.97 2.62 3khpA1 CYS 60 HB3 -0.90 -0.03 -0.11 -0.04 2.97 1.89 3khpA1 CYS 61 H -0.47 0.37 -0.38 -0.55 8.50 7.47 3khpA1 CYS 61 HA -0.42 0.13 0.44 -0.75 4.58 3.97 3khpA1 CYS 61 HB2 -0.18 -0.05 -0.24 -0.04 2.97 2.46 3khpA1 CYS 61 HB3 -0.20 0.07 -0.03 -0.04 2.97 2.77 3khpA1 PRO 62 HA -0.45 0.08 0.33 -0.51 4.44 3.89 3khpA1 PRO 62 HB2 -0.27 -0.25 -0.02 -0.04 2.28 1.70 3khpA1 PRO 62 HB3 -0.37 0.30 0.09 -0.04 2.02 1.99 3khpA1 PRO 62 HG2 -0.19 -0.08 -0.01 -0.04 2.03 1.71 3khpA1 PRO 62 HG3 -0.24 0.17 -0.00 -0.04 2.03 1.91 3khpA1 PRO 62 HD2 -1.19 0.10 -0.21 -0.04 3.68 2.34 3khpA1 PRO 62 HD3 -0.91 0.18 -0.49 -0.04 3.65 2.40 3khpA1 ALA 63 H -0.37 0.19 0.09 -0.55 8.40 7.76 3khpA1 ALA 63 HA -0.07 0.15 0.35 -0.75 4.34 4.02 3khpA1 ALA 63 HB3 -0.07 -0.01 -0.24 -0.04 1.41 1.05 3khpA1 PHE 64 H -0.15 0.09 -0.68 -0.55 8.34 7.06 3khpA1 PHE 64 HA 0.02 0.09 0.00 -0.75 4.62 3.98 3khpA1 PHE 64 HB2 0.02 0.05 -0.02 -0.04 3.15 3.16 3khpA1 PHE 64 HB3 0.02 0.01 -0.11 -0.04 3.06 2.95 3khpA1 PHE 64 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 3khpA1 PHE 64 HE2 0.00 0.06 -0.04 -0.04 7.38 7.37 3khpA1 PHE 64 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 3khpA1 GLY 65 H 0.16 0.21 -0.20 -0.55 8.43 8.05 3khpA1 GLY 65 HA2 0.09 0.04 0.31 -0.51 4.01 3.94 3khpA1 GLY 65 HA3 0.10 0.09 0.23 -0.51 4.01 3.91 3khpA1 ALA 66 H 0.08 0.35 -0.47 -0.55 8.40 7.81 3khpA1 ALA 66 HA 0.04 0.07 0.17 -0.75 4.34 3.86 3khpA1 ALA 66 HB3 0.05 0.00 -0.17 -0.04 1.41 1.26 3khpA1 ALA 67 H 0.07 0.57 -0.24 -0.55 8.40 8.25 3khpA1 ALA 67 HA 0.06 0.00 0.33 -0.75 4.34 3.97 3khpA1 ALA 67 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 3khpA1 ALA 68 H -0.06 0.27 -0.23 -0.55 8.40 7.84 3khpA1 ALA 68 HA -0.17 0.26 0.41 -0.75 4.34 4.09 3khpA1 ALA 68 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 3khpA1 LYS 69 H -0.03 0.33 -0.53 -0.55 8.42 7.64 3khpA1 LYS 69 HA -0.02 0.06 0.57 -0.75 4.32 4.18 3khpA1 LYS 69 HB2 0.01 0.19 0.04 -0.04 1.87 2.07 3khpA1 LYS 69 HB3 0.01 -0.05 0.05 -0.04 1.79 1.77 3khpA1 LYS 69 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.28 3khpA1 LYS 69 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.17 3khpA1 LYS 69 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3khpA1 LYS 69 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 3khpA1 LYS 69 HE2 0.01 -0.04 -0.13 -0.04 2.99 2.78 3khpA1 LYS 69 HE3 0.01 0.20 -0.11 -0.04 2.99 3.05 3khpA1 VAL 70 H -0.06 0.56 -0.15 -0.55 8.24 8.04 3khpA1 VAL 70 HA 0.03 0.06 0.57 -0.75 4.13 4.03 3khpA1 VAL 70 HB 0.14 0.11 0.16 -0.04 2.12 2.48 3khpA1 VAL 70 HG13 0.18 -0.02 -0.13 -0.04 0.97 0.96 3khpA1 VAL 70 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 3khpA1 GLY 71 H -0.27 0.56 0.20 -0.55 8.43 8.37 3khpA1 GLY 71 HA2 -0.08 0.08 0.28 -0.51 4.01 3.78 3khpA1 GLY 71 HA3 -0.04 0.16 0.51 -0.51 4.01 4.12 3khpA1 THR 72 H -0.11 0.15 0.16 -0.55 8.28 7.93 3khpA1 THR 72 HA -0.25 0.26 0.84 -0.75 4.39 4.49 3khpA1 THR 72 HB -0.07 -0.01 0.14 -0.04 4.32 4.34 3khpA1 THR 72 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.01 3khpA1 PHE 73 H -0.39 0.02 -0.09 -0.55 8.34 7.32 3khpA1 PHE 73 HA -0.02 0.06 0.45 -0.75 4.62 4.35 3khpA1 PHE 73 HB2 -0.03 0.02 0.01 -0.04 3.15 3.11 3khpA1 PHE 73 HB3 -0.03 0.01 0.04 -0.04 3.06 3.03 3khpA1 PHE 73 HD2 -0.05 0.06 -0.41 -0.04 7.28 6.83 3khpA1 PHE 73 HE2 -0.05 0.01 -0.20 -0.04 7.38 7.10 3khpA1 PHE 73 HZ -0.03 -0.00 -0.08 -0.04 7.32 7.16 3khpA1 ASN 74 H 0.15 0.09 0.12 -0.55 8.53 8.35 3khpA1 ASN 74 HA -0.03 0.20 0.49 -0.75 4.76 4.67 3khpA1 ASN 74 HB2 0.02 0.08 0.13 -0.04 2.88 3.07 3khpA1 ASN 74 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 3khpA1 ASN 74 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.88 3khpA1 ASN 74 HD22 -0.00 0.06 0.00 -0.04 7.74 7.76 3khpA1 PRO 75 HA 0.15 0.13 0.28 -0.51 4.44 4.49 3khpA1 PRO 75 HB2 -0.38 -0.06 -0.06 -0.04 2.28 1.74 3khpA1 PRO 75 HB3 0.06 0.06 0.10 -0.04 2.02 2.19 3khpA1 PRO 75 HG2 -0.21 -0.03 -0.01 -0.04 2.03 1.74 3khpA1 PRO 75 HG3 -0.09 0.09 0.03 -0.04 2.03 2.02 3khpA1 PRO 75 HD2 -0.17 -0.01 0.15 -0.04 3.68 3.60 3khpA1 PRO 75 HD3 -0.12 0.35 0.24 -0.04 3.65 4.08 3khpA1 ALA 76 H -0.27 0.02 -0.50 -0.55 8.40 7.11 3khpA1 ALA 76 HA -0.37 0.22 0.62 -0.75 4.34 4.06 3khpA1 ALA 76 HB3 -0.44 -0.01 0.00 -0.04 1.41 0.92 3khpA1 ALA 77 H -0.05 0.31 -0.21 -0.55 8.40 7.90 3khpA1 ALA 77 HA -0.03 -0.02 0.59 -0.75 4.34 4.13 3khpA1 ALA 77 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 3khpA1 LEU 78 H -0.12 0.14 0.23 -0.55 8.37 8.07 3khpA1 LEU 78 HA -0.04 0.20 0.22 -0.75 4.35 3.97 3khpA1 LEU 78 HB2 -0.56 -0.10 0.07 -0.04 1.64 1.00 3khpA1 LEU 78 HB3 -0.68 0.00 -0.02 -0.04 1.64 0.90 3khpA1 LEU 78 HG -0.06 0.09 -0.21 -0.04 1.64 1.42 3khpA1 LEU 78 HD13 -0.27 -0.04 -0.05 -0.04 0.93 0.54 3khpA1 LEU 78 HD23 0.08 0.02 -0.12 -0.04 0.89 0.83 3khpA1 LEU 79 H -0.06 0.00 -0.16 -0.55 8.37 7.61 3khpA1 LEU 79 HA -0.06 0.06 0.38 -0.75 4.35 3.97 3khpA1 LEU 79 HB2 -0.05 -0.09 0.07 -0.04 1.64 1.53 3khpA1 LEU 79 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 3khpA1 LEU 79 HG -0.89 0.09 -0.15 -0.04 1.64 0.65 3khpA1 LEU 79 HD13 -0.16 0.02 -0.27 -0.04 0.93 0.49 3khpA1 LEU 79 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3khpA1 HIS 80 H -0.18 0.59 0.34 -0.55 8.41 8.62 3khpA1 HIS 80 HA 0.06 0.05 0.46 -0.75 4.63 4.45 3khpA1 HIS 80 HB2 0.03 0.11 0.30 -0.04 3.26 3.67 3khpA1 HIS 80 HB3 0.03 -0.08 0.18 -0.04 3.20 3.28 3khpA1 HIS 80 HD2 0.03 -0.00 0.09 -0.04 6.97 7.04 3khpA1 HIS 80 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 3khpA1 GLY 81 H 0.13 0.32 -0.72 -0.55 8.43 7.61 3khpA1 GLY 81 HA2 0.10 0.01 0.52 -0.51 4.01 4.13 3khpA1 GLY 81 HA3 0.12 0.11 0.46 -0.51 4.01 4.19 3khpA1 SER 82 H 0.13 0.52 0.44 -0.55 8.46 8.99 3khpA1 SER 82 HA 0.09 0.17 1.10 -0.75 4.49 5.10 3khpA1 SER 82 HB2 0.05 -0.09 0.03 -0.04 3.95 3.90 3khpA1 SER 82 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 3khpA1 GLN 83 H -0.03 0.56 0.41 -0.55 8.47 8.86 3khpA1 GLN 83 HA 0.00 0.30 1.04 -0.75 4.36 4.94 3khpA1 GLN 83 HB2 0.05 -0.03 0.00 -0.04 2.15 2.13 3khpA1 GLN 83 HB3 -0.48 -0.05 0.11 -0.04 2.02 1.56 3khpA1 GLN 83 HG2 -0.51 -0.09 -0.07 -0.04 2.40 1.69 3khpA1 GLN 83 HG3 -0.25 0.07 -0.26 -0.04 2.39 1.91 3khpA1 GLN 83 HE21 -0.16 -0.15 -0.09 -0.04 6.97 6.53 3khpA1 GLN 83 HE22 -0.08 0.22 0.03 -0.04 7.69 7.81 3khpA1 GLY 84 H 0.00 0.65 0.47 -0.55 8.43 9.01 3khpA1 GLY 84 HA2 0.15 0.39 1.23 -0.51 4.01 5.26 3khpA1 GLY 84 HA3 0.06 -0.02 0.41 -0.51 4.01 3.95 3khpA1 ILE 85 H 0.13 0.54 0.43 -0.55 8.25 8.79 3khpA1 ILE 85 HA 0.02 0.28 0.89 -0.75 4.18 4.62 3khpA1 ILE 85 HB 0.01 0.06 0.12 -0.04 1.89 2.04 3khpA1 ILE 85 HG12 0.13 0.03 0.08 -0.04 1.49 1.69 3khpA1 ILE 85 HG13 0.03 0.02 -0.21 -0.04 1.21 1.00 3khpA1 ILE 85 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.82 3khpA1 ILE 85 HD13 0.03 0.02 -0.27 -0.04 0.88 0.62 3khpA1 ARG 86 H -0.01 0.65 0.38 -0.55 8.46 8.92 3khpA1 ARG 86 HA -0.06 0.26 0.88 -0.75 4.34 4.68 3khpA1 ARG 86 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.77 3khpA1 ARG 86 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 3khpA1 ARG 86 HG2 -0.41 0.01 -0.25 -0.04 1.67 0.98 3khpA1 ARG 86 HG3 -0.15 0.08 -0.00 -0.04 1.67 1.56 3khpA1 ARG 86 HD2 0.09 -0.04 -0.09 -0.04 3.22 3.14 3khpA1 ARG 86 HD3 0.03 0.01 -0.08 -0.04 3.22 3.13 3khpA1 LEU 87 H -0.14 0.87 0.41 -0.55 8.37 8.96 3khpA1 LEU 87 HA -0.08 0.14 1.17 -0.75 4.35 4.83 3khpA1 LEU 87 HB2 -0.05 0.14 0.23 -0.04 1.64 1.91 3khpA1 LEU 87 HB3 -0.02 0.08 0.11 -0.04 1.64 1.77 3khpA1 LEU 87 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 3khpA1 LEU 87 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 3khpA1 LEU 87 HD23 -0.03 -0.00 -0.24 -0.04 0.89 0.57 3khpA1 HIS 88 H 0.05 0.67 0.44 -0.55 8.41 9.01 3khpA1 HIS 88 HA 0.02 0.11 0.89 -0.75 4.63 4.90 3khpA1 HIS 88 HB2 0.02 0.21 0.07 -0.04 3.26 3.52 3khpA1 HIS 88 HB3 0.02 -0.08 0.13 -0.04 3.20 3.22 3khpA1 HIS 88 HD2 0.01 -0.00 -0.50 -0.04 6.97 6.43 3khpA1 HIS 88 HE1 0.01 -0.04 -0.11 -0.04 7.75 7.56 3khpA1 ALA 89 H 0.07 0.23 0.31 -0.55 8.40 8.47 3khpA1 ALA 89 HA 0.06 0.10 0.41 -0.75 4.34 4.15 3khpA1 ALA 89 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3khpA1 PRO 90 HA 0.06 0.08 0.61 -0.51 4.44 4.68 3khpA1 PRO 90 HB2 0.06 0.02 -0.14 -0.04 2.28 2.18 3khpA1 PRO 90 HB3 0.05 -0.03 0.08 -0.04 2.02 2.09 3khpA1 PRO 90 HG2 0.04 0.01 0.05 -0.04 2.03 2.10 3khpA1 PRO 90 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 3khpA1 PRO 90 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 3khpA1 PRO 90 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 3khpA1 LEU 91 H 0.08 0.12 0.10 -0.55 8.37 8.12 3khpA1 LEU 91 HA 0.20 0.15 0.56 -0.75 4.35 4.51 3khpA1 LEU 91 HB2 0.07 -0.06 -0.03 -0.04 1.64 1.58 3khpA1 LEU 91 HB3 0.15 0.06 -0.12 -0.04 1.64 1.69 3khpA1 LEU 91 HG 0.05 0.05 -0.08 -0.04 1.64 1.61 3khpA1 LEU 91 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 3khpA1 LEU 91 HD23 0.06 0.00 -0.16 -0.04 0.89 0.75 3khpA1 PRO 92 HA 0.13 0.09 0.58 -0.51 4.44 4.72 3khpA1 PRO 92 HB2 0.05 0.08 0.03 -0.04 2.28 2.40 3khpA1 PRO 92 HB3 0.07 0.02 0.07 -0.04 2.02 2.15 3khpA1 PRO 92 HG2 0.13 -0.02 -0.25 -0.04 2.03 1.85 3khpA1 PRO 92 HG3 0.06 0.00 0.06 -0.04 2.03 2.11 3khpA1 PRO 92 HD2 0.60 0.04 0.07 -0.04 3.68 4.36 3khpA1 PRO 92 HD3 0.22 0.25 0.16 -0.04 3.65 4.24 3khpA1 ALA 93 H 0.10 0.16 0.08 -0.55 8.40 8.19 3khpA1 ALA 93 HA 0.15 0.08 0.17 -0.75 4.34 3.98 3khpA1 ALA 93 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 3khpA1 ALA 94 H 0.04 0.16 -0.23 -0.55 8.40 7.82 3khpA1 ALA 94 HA -0.26 0.16 0.42 -0.75 4.34 3.89 3khpA1 ALA 94 HB3 -0.10 -0.03 0.06 -0.04 1.41 1.29 3khpA1 GLY 95 H -1.43 0.52 0.24 -0.55 8.43 7.21 3khpA1 GLY 95 HA2 -0.47 0.02 0.37 -0.51 4.01 3.42 3khpA1 GLY 95 HA3 -0.76 0.10 0.45 -0.51 4.01 3.29 3khpA1 LYS 96 H -0.39 0.28 0.26 -0.55 8.42 8.02 3khpA1 LYS 96 HA -0.19 0.30 1.09 -0.75 4.32 4.76 3khpA1 LYS 96 HB2 -0.07 -0.05 0.02 -0.04 1.87 1.73 3khpA1 LYS 96 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 3khpA1 LYS 96 HG2 -0.17 0.08 -0.23 -0.04 1.46 1.10 3khpA1 LYS 96 HG3 -0.19 -0.09 -0.18 -0.04 1.46 0.96 3khpA1 LYS 96 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 3khpA1 LYS 96 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.57 3khpA1 LYS 96 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 3khpA1 LYS 96 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 3khpA1 LEU 97 H 0.27 0.74 0.43 -0.55 8.37 9.27 3khpA1 LEU 97 HA 0.13 0.20 0.64 -0.75 4.35 4.57 3khpA1 LEU 97 HB2 0.30 0.10 0.10 -0.04 1.64 2.09 3khpA1 LEU 97 HB3 0.15 -0.02 -0.06 -0.04 1.64 1.67 3khpA1 LEU 97 HG 0.52 -0.04 -0.34 -0.04 1.64 1.73 3khpA1 LEU 97 HD13 0.12 0.01 -0.17 -0.04 0.93 0.84 3khpA1 LEU 97 HD23 0.15 0.00 -0.23 -0.04 0.89 0.77 3khpA1 SER 98 H 0.09 0.70 0.29 -0.55 8.46 8.99 3khpA1 SER 98 HA 0.11 0.08 0.69 -0.75 4.49 4.61 3khpA1 SER 98 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 3khpA1 SER 98 HB3 0.05 0.05 0.15 -0.04 3.93 4.15 3khpA1 VAL 99 H 0.17 0.70 0.31 -0.55 8.24 8.88 3khpA1 VAL 99 HA 0.04 0.33 1.03 -0.75 4.13 4.78 3khpA1 VAL 99 HB 0.24 0.03 0.13 -0.04 2.12 2.47 3khpA1 VAL 99 HG13 -0.11 -0.02 -0.30 -0.04 0.97 0.49 3khpA1 VAL 99 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 3khpA1 VAL 100 H 0.03 0.67 0.40 -0.55 8.24 8.79 3khpA1 VAL 100 HA 0.05 0.17 0.76 -0.75 4.13 4.35 3khpA1 VAL 100 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 3khpA1 VAL 100 HG13 0.02 0.05 -0.07 -0.04 0.97 0.93 3khpA1 VAL 100 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 3khpA1 THR 101 H 0.04 0.13 0.16 -0.55 8.28 8.06 3khpA1 THR 101 HA 0.01 0.37 1.22 -0.75 4.39 5.24 3khpA1 THR 101 HB 0.03 0.04 0.12 -0.04 4.32 4.48 3khpA1 THR 101 HG23 0.02 -0.03 -0.24 -0.04 1.22 0.92 3khpA1 GLU 102 H 0.03 0.25 0.37 -0.55 8.60 8.70 3khpA1 GLU 102 HA 0.03 0.34 1.05 -0.75 4.29 4.96 3khpA1 GLU 102 HB2 0.02 0.03 -0.42 -0.04 2.09 1.68 3khpA1 GLU 102 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.88 3khpA1 GLU 102 HG2 0.03 0.01 -0.50 -0.04 2.34 1.84 3khpA1 GLU 102 HG3 0.02 0.20 -0.13 -0.04 2.34 2.39 3khpA1 VAL 103 H 0.04 0.61 0.22 -0.55 8.24 8.55 3khpA1 VAL 103 HA 0.06 0.11 0.81 -0.75 4.13 4.35 3khpA1 VAL 103 HB 0.04 -0.06 0.27 -0.04 2.12 2.33 3khpA1 VAL 103 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.77 3khpA1 VAL 103 HG23 0.05 0.03 -0.03 -0.04 0.95 0.95 3khpA1 ALA 104 H 0.04 0.72 0.47 -0.55 8.40 9.08 3khpA1 ALA 104 HA 0.03 0.07 0.44 -0.75 4.34 4.13 3khpA1 ALA 104 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.31 3khpA1 ASP 105 H 0.05 0.37 0.20 -0.55 8.40 8.47 3khpA1 ASP 105 HA 0.04 0.11 0.58 -0.75 4.63 4.61 3khpA1 ASP 105 HB2 0.03 0.08 -0.36 -0.04 2.71 2.42 3khpA1 ASP 105 HB3 0.04 -0.05 -0.11 -0.04 2.70 2.53 3khpA1 ILE 106 H 0.06 0.27 0.14 -0.55 8.25 8.17 3khpA1 ILE 106 HA 0.07 0.31 0.76 -0.75 4.18 4.57 3khpA1 ILE 106 HB 0.13 -0.03 0.10 -0.04 1.89 2.05 3khpA1 ILE 106 HG12 0.06 0.11 0.01 -0.04 1.49 1.63 3khpA1 ILE 106 HG13 0.07 -0.09 -0.32 -0.04 1.21 0.83 3khpA1 ILE 106 HG23 0.14 0.00 -0.16 -0.04 0.93 0.87 3khpA1 ILE 106 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 3khpA1 GLN 107 H 0.11 0.67 0.29 -0.55 8.47 8.98 3khpA1 GLN 107 HA 0.07 0.37 0.94 -0.75 4.36 4.98 3khpA1 GLN 107 HB2 0.05 -0.12 0.06 -0.04 2.15 2.10 3khpA1 GLN 107 HB3 0.03 0.28 0.00 -0.04 2.02 2.29 3khpA1 GLN 107 HG2 0.04 0.04 -0.24 -0.04 2.40 2.20 3khpA1 GLN 107 HG3 0.04 -0.08 -0.34 -0.04 2.39 1.97 3khpA1 GLN 107 HE21 0.02 0.33 -0.12 -0.04 6.97 7.15 3khpA1 GLN 107 HE22 0.03 -0.05 -0.12 -0.04 7.69 7.50 3khpA1 ASP 108 H -0.01 0.76 0.11 -0.55 8.40 8.71 3khpA1 ASP 108 HA 0.02 0.09 0.87 -0.75 4.63 4.86 3khpA1 ASP 108 HB2 -0.75 0.01 -0.08 -0.04 2.71 1.85 3khpA1 ASP 108 HB3 -0.30 0.17 -0.20 -0.04 2.70 2.32 3khpA1 LYS 109 H 0.01 0.55 0.17 -0.55 8.42 8.59 3khpA1 LYS 109 HA -0.03 0.20 0.78 -0.75 4.32 4.51 3khpA1 LYS 109 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.88 3khpA1 LYS 109 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.89 3khpA1 LYS 109 HG2 0.02 0.00 -0.17 -0.04 1.46 1.27 3khpA1 LYS 109 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 3khpA1 LYS 109 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 3khpA1 LYS 109 HD3 -0.01 0.09 -0.11 -0.04 1.68 1.61 3khpA1 LYS 109 HE2 0.02 -0.05 -0.19 -0.04 2.99 2.73 3khpA1 LYS 109 HE3 0.01 -0.05 -0.13 -0.04 2.99 2.78 3khpA1 GLY 110 H -0.08 -0.16 -0.24 -0.55 8.43 7.41 3khpA1 GLY 110 HA2 -0.08 -0.06 0.23 -0.51 4.01 3.60 3khpA1 GLY 110 HA3 -0.04 0.31 0.64 -0.51 4.01 4.41 3khpA1 GLU 111 H -0.04 0.11 0.07 -0.55 8.60 8.19 3khpA1 GLU 111 HA 0.00 0.22 0.15 -0.75 4.29 3.91 3khpA1 GLU 111 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.15 3khpA1 GLU 111 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 3khpA1 GLU 111 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.28 3khpA1 GLU 111 HG3 -0.00 0.03 -0.16 -0.04 2.34 2.17 3khpA1 GLY 112 H 0.01 0.25 0.11 -0.55 8.43 8.26 3khpA1 GLY 112 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 3khpA1 GLY 112 HA3 -0.01 0.02 0.46 -0.51 4.01 3.97 3khpA1 LYS 113 H 0.00 0.40 -0.52 -0.55 8.42 7.75 3khpA1 LYS 113 HA -0.01 0.13 0.64 -0.75 4.32 4.33 3khpA1 LYS 113 HB2 -0.01 0.09 -0.47 -0.04 1.87 1.43 3khpA1 LYS 113 HB3 -0.01 -0.15 0.04 -0.04 1.79 1.63 3khpA1 LYS 113 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3khpA1 LYS 113 HG3 -0.01 0.05 -0.50 -0.04 1.46 0.95 3khpA1 LYS 113 HD2 -0.02 0.14 0.00 -0.04 1.69 1.77 3khpA1 LYS 113 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 3khpA1 LYS 113 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 3khpA1 LYS 113 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 3khpA1 ASN 114 H -0.00 0.18 0.09 -0.55 8.53 8.26 3khpA1 ASN 114 HA 0.00 -0.01 0.61 -0.75 4.76 4.61 3khpA1 ASN 114 HB2 -0.00 0.01 -0.04 -0.04 2.88 2.81 3khpA1 ASN 114 HB3 -0.01 0.16 -0.12 -0.04 2.79 2.78 3khpA1 ASN 114 HD21 -0.06 0.05 -0.03 -0.04 7.03 6.95 3khpA1 ASN 114 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.67 3khpA1 ALA 115 H 0.02 0.43 0.22 -0.55 8.40 8.52 3khpA1 ALA 115 HA 0.18 0.24 0.84 -0.75 4.34 4.85 3khpA1 ALA 115 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 3khpA1 ILE 116 H 0.08 0.60 0.22 -0.55 8.25 8.60 3khpA1 ILE 116 HA -0.02 0.35 1.06 -0.75 4.18 4.82 3khpA1 ILE 116 HB 0.04 -0.09 0.08 -0.04 1.89 1.88 3khpA1 ILE 116 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 3khpA1 ILE 116 HG13 0.02 -0.08 -0.31 -0.04 1.21 0.80 3khpA1 ILE 116 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 3khpA1 ILE 116 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 3khpA1 VAL 117 H -0.06 0.61 0.27 -0.55 8.24 8.51 3khpA1 VAL 117 HA 0.01 0.24 1.07 -0.75 4.13 4.71 3khpA1 VAL 117 HB -0.12 -0.03 0.08 -0.04 2.12 2.01 3khpA1 VAL 117 HG13 0.16 0.01 -0.14 -0.04 0.97 0.96 3khpA1 VAL 117 HG23 -0.21 -0.01 -0.22 -0.04 0.95 0.46 3khpA1 VAL 118 H 0.05 0.72 0.34 -0.55 8.24 8.79 3khpA1 VAL 118 HA 0.05 0.31 1.19 -0.75 4.13 4.93 3khpA1 VAL 118 HB 0.04 -0.12 0.12 -0.04 2.12 2.12 3khpA1 VAL 118 HG13 0.03 0.01 -0.18 -0.04 0.97 0.80 3khpA1 VAL 118 HG23 0.03 0.00 -0.24 -0.04 0.95 0.71 3khpA1 LEU 119 H 0.07 0.80 0.42 -0.55 8.37 9.10 3khpA1 LEU 119 HA 0.06 0.28 1.11 -0.75 4.35 5.05 3khpA1 LEU 119 HB2 0.10 -0.09 0.08 -0.04 1.64 1.70 3khpA1 LEU 119 HB3 0.09 0.10 0.07 -0.04 1.64 1.85 3khpA1 LEU 119 HG 0.14 0.02 -0.20 -0.04 1.64 1.55 3khpA1 LEU 119 HD13 0.23 -0.01 -0.08 -0.04 0.93 1.02 3khpA1 LEU 119 HD23 0.12 0.00 -0.31 -0.04 0.89 0.66 3khpA1 ARG 120 H 0.03 0.53 0.46 -0.55 8.46 8.93 3khpA1 ARG 120 HA -0.00 0.32 1.27 -0.75 4.34 5.17 3khpA1 ARG 120 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.77 3khpA1 ARG 120 HB3 0.02 -0.02 0.11 -0.04 1.80 1.86 3khpA1 ARG 120 HG2 0.01 0.08 -0.22 -0.04 1.67 1.49 3khpA1 ARG 120 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3khpA1 ARG 120 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 3khpA1 ARG 120 HD3 0.02 0.00 -0.11 -0.04 3.22 3.08 3khpA1 GLY 121 H -0.03 0.60 0.43 -0.55 8.43 8.87 3khpA1 GLY 121 HA2 -0.03 0.24 1.04 -0.51 4.01 4.75 3khpA1 GLY 121 HA3 -0.08 0.04 0.16 -0.51 4.01 3.62 3khpA1 ARG 122 H -0.01 0.66 0.35 -0.55 8.46 8.90 3khpA1 ARG 122 HA 0.00 0.23 1.14 -0.75 4.34 4.96 3khpA1 ARG 122 HB2 0.01 0.02 0.16 -0.04 1.90 2.04 3khpA1 ARG 122 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.72 3khpA1 ARG 122 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 3khpA1 ARG 122 HG3 0.01 -0.02 -0.29 -0.04 1.67 1.32 3khpA1 ARG 122 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 3khpA1 ARG 122 HD3 0.01 0.01 -0.08 -0.04 3.22 3.11 3khpA1 GLY 123 H 0.02 0.79 0.38 -0.55 8.43 9.07 3khpA1 GLY 123 HA2 0.03 0.34 1.06 -0.51 4.01 4.93 3khpA1 GLY 123 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 3khpA1 CYS 124 H 0.06 0.62 0.34 -0.55 8.50 8.97 3khpA1 CYS 124 HA 0.04 0.14 0.92 -0.75 4.58 4.93 3khpA1 CYS 124 HB2 0.03 -0.02 -0.04 -0.04 2.97 2.90 3khpA1 CYS 124 HB3 0.02 0.01 -0.37 -0.04 2.97 2.59 3khpA1 ASP 125 H 0.04 0.51 0.18 -0.55 8.40 8.59 3khpA1 ASP 125 HA 0.05 0.22 0.65 -0.75 4.63 4.80 3khpA1 ASP 125 HB2 0.04 0.12 0.16 -0.04 2.71 3.00 3khpA1 ASP 125 HB3 0.03 -0.10 0.19 -0.04 2.70 2.78 3khpA1 PRO 126 HA 0.02 0.12 0.33 -0.51 4.44 4.40 3khpA1 PRO 126 HB2 -0.00 -0.00 -0.03 -0.04 2.28 2.20 3khpA1 PRO 126 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 3khpA1 PRO 126 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.95 3khpA1 PRO 126 HG3 0.03 0.03 -0.09 -0.04 2.03 1.96 3khpA1 PRO 126 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 3khpA1 PRO 126 HD3 0.04 0.28 0.25 -0.04 3.65 4.18 3khpA1 GLU 127 H 0.00 0.04 -0.23 -0.55 8.60 7.86 3khpA1 GLU 127 HA -0.00 0.14 0.46 -0.75 4.29 4.13 3khpA1 SER 128 H 0.01 -0.00 -0.03 -0.55 8.46 7.89 3khpA1 SER 128 HA 0.00 0.16 0.26 -0.75 4.49 4.15 3khpA1 SER 128 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 3khpA1 SER 128 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 3khpA1 GLY 129 H 0.01 0.43 -0.33 -0.55 8.43 7.99 3khpA1 GLY 129 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 3khpA1 GLY 129 HA3 0.01 0.07 0.45 -0.51 4.01 4.02 3khpA1 SER 130 H 0.01 -0.08 -0.50 -0.55 8.46 7.35 3khpA1 SER 130 HA -0.01 0.13 0.39 -0.75 4.49 4.26 3khpA1 SER 130 HB2 0.01 0.06 0.01 -0.04 3.95 3.98 3khpA1 SER 130 HB3 0.02 -0.11 0.02 -0.04 3.93 3.82 3khpA1 LEU 131 H -0.03 0.13 0.14 -0.55 8.37 8.06 3khpA1 LEU 131 HA 0.00 0.07 0.22 -0.75 4.35 3.89 3khpA1 LEU 131 HB2 -0.08 0.02 0.05 -0.04 1.64 1.59 3khpA1 LEU 131 HB3 -0.18 -0.02 0.13 -0.04 1.64 1.53 3khpA1 LEU 131 HG -0.07 0.01 -0.38 -0.04 1.64 1.16 3khpA1 LEU 131 HD13 0.00 0.03 -0.08 -0.04 0.93 0.84 3khpA1 LEU 131 HD23 -0.34 -0.00 -0.10 -0.04 0.89 0.41 3khpA1 VAL 132 H 0.06 0.59 0.54 -0.55 8.24 8.88 3khpA1 VAL 132 HA 0.12 0.11 0.86 -0.75 4.13 4.47 3khpA1 VAL 132 HB 0.10 0.07 0.12 -0.04 2.12 2.36 3khpA1 VAL 132 HG13 0.12 -0.00 -0.18 -0.04 0.97 0.87 3khpA1 VAL 132 HG23 0.09 0.01 -0.03 -0.04 0.95 0.97 3khpA1 ALA 133 H 0.08 0.42 0.37 -0.55 8.40 8.72 3khpA1 ALA 133 HA 0.09 0.30 1.08 -0.75 4.34 5.05 3khpA1 ALA 133 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 3khpA1 GLU 134 H 0.03 0.71 0.46 -0.55 8.60 9.26 3khpA1 GLU 134 HA 0.02 0.32 1.07 -0.75 4.29 4.94 3khpA1 GLU 134 HB2 0.07 -0.07 0.07 -0.04 2.09 2.12 3khpA1 GLU 134 HB3 0.04 0.04 0.08 -0.04 1.99 2.12 3khpA1 GLU 134 HG2 0.07 0.04 0.01 -0.04 2.34 2.42 3khpA1 GLU 134 HG3 0.23 -0.05 -0.30 -0.04 2.34 2.18 3khpA1 THR 135 H -0.03 0.61 0.43 -0.55 8.28 8.74 3khpA1 THR 135 HA -0.03 0.27 1.05 -0.75 4.39 4.93 3khpA1 THR 135 HB -0.13 -0.05 0.10 -0.04 4.32 4.20 3khpA1 THR 135 HG23 -0.12 -0.00 -0.30 -0.04 1.22 0.75 3khpA1 LEU 136 H -0.02 0.69 0.35 -0.55 8.37 8.85 3khpA1 LEU 136 HA -0.00 0.32 1.09 -0.75 4.35 5.00 3khpA1 LEU 136 HB2 0.01 0.01 -0.17 -0.04 1.64 1.46 3khpA1 LEU 136 HB3 0.02 -0.09 0.11 -0.04 1.64 1.64 3khpA1 LEU 136 HG 0.02 0.01 -0.21 -0.04 1.64 1.41 3khpA1 LEU 136 HD13 0.02 0.03 -0.07 -0.04 0.93 0.88 3khpA1 LEU 136 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 3khpA1 THR 137 H 0.01 0.71 0.35 -0.55 8.28 8.80 3khpA1 THR 137 HA 0.04 0.26 1.14 -0.75 4.39 5.07 3khpA1 THR 137 HB 0.09 -0.06 0.16 -0.04 4.32 4.48 3khpA1 THR 137 HG23 0.28 0.02 -0.08 -0.04 1.22 1.40 3khpA1 THR 138 H 0.07 0.70 0.34 -0.55 8.28 8.84 3khpA1 THR 138 HA 0.05 0.21 1.02 -0.75 4.39 4.91 3khpA1 THR 138 HB 0.06 -0.11 0.24 -0.04 4.32 4.47 3khpA1 THR 138 HG23 0.04 0.01 -0.17 -0.04 1.22 1.05 3khpA1 LEU 139 H 0.03 0.84 0.37 -0.55 8.37 9.06 3khpA1 LEU 139 HA 0.03 0.16 0.87 -0.75 4.35 4.65 3khpA1 LEU 139 HB2 -0.08 -0.09 0.11 -0.04 1.64 1.53 3khpA1 LEU 139 HB3 -0.08 0.05 -0.07 -0.04 1.64 1.51 3khpA1 LEU 139 HG 0.10 -0.05 -0.28 -0.04 1.64 1.37 3khpA1 LEU 139 HD13 0.18 -0.00 -0.10 -0.04 0.93 0.97 3khpA1 LEU 139 HD23 0.08 0.08 -0.23 -0.04 0.89 0.78 3khpA1 VAL 140 H 0.02 0.30 0.11 -0.55 8.24 8.12 3khpA1 VAL 140 HA -0.02 0.20 1.03 -0.75 4.13 4.58 3khpA1 VAL 140 HB 0.08 0.11 0.09 -0.04 2.12 2.36 3khpA1 VAL 140 HG13 -0.02 -0.04 -0.18 -0.04 0.97 0.70 3khpA1 VAL 140 HG23 0.06 0.01 -0.23 -0.04 0.95 0.75 3khpA1 LEU 141 H -0.08 0.90 0.19 -0.55 8.37 8.83 3khpA1 LEU 141 HA -0.09 0.15 0.84 -0.75 4.35 4.49 3khpA1 LEU 141 HB2 -0.16 -0.09 0.15 -0.04 1.64 1.51 3khpA1 LEU 141 HB3 -0.16 0.02 0.04 -0.04 1.64 1.51 3khpA1 LEU 141 HG -0.36 0.02 -0.29 -0.04 1.64 0.97 3khpA1 LEU 141 HD13 -0.88 -0.01 -0.14 -0.04 0.93 -0.15 3khpA1 LEU 141 HD23 -0.37 0.04 -0.16 -0.04 0.89 0.36 3khpA1 ARG 142 H -0.03 0.27 -0.01 -0.55 8.46 8.14 3khpA1 ARG 142 HA -0.05 -0.05 0.29 -0.75 4.34 3.78 3khpA1 GLY 143 H -0.02 0.05 -0.02 -0.55 8.43 7.89 3khpA1 GLY 143 HA2 -0.01 0.04 0.04 -0.51 4.01 3.57 3khpA1 GLY 143 HA3 -0.01 0.06 0.22 -0.51 4.01 3.77 3khpA1 GLN 144 H 0.01 0.21 -0.16 -0.55 8.47 7.99 3khpA1 GLN 144 HA 0.04 0.21 0.64 -0.75 4.36 4.50 3khpA1 GLN 144 HB2 -0.03 -0.05 0.03 -0.04 2.15 2.07 3khpA1 GLN 144 HB3 0.00 -0.05 0.16 -0.04 2.02 2.09 3khpA1 GLN 144 HG2 -0.02 0.23 -0.38 -0.04 2.40 2.19 3khpA1 GLN 144 HG3 -0.03 -0.10 -0.08 -0.04 2.39 2.14 3khpA1 GLN 144 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 3khpA1 GLN 144 HE22 -0.00 0.32 -0.04 -0.04 7.69 7.93 3khpA1 GLY 145 H 0.07 0.50 -0.27 -0.55 8.43 8.18 3khpA1 GLY 145 HA2 0.34 -0.01 0.38 -0.51 4.01 4.21 3khpA1 GLY 145 HA3 0.06 0.08 0.01 -0.51 4.01 3.65 3khpA1 GLY 146 H -0.18 -0.06 -0.06 -0.55 8.43 7.57 3khpA1 GLY 146 HA2 -0.12 -0.06 0.27 -0.51 4.01 3.59 3khpA1 GLY 146 HA3 -0.02 0.12 0.45 -0.51 4.01 4.05 3khpA1 PHE 147 H -0.63 -0.08 0.03 -0.55 8.34 7.11 3khpA1 PHE 147 HA 0.01 0.24 0.78 -0.75 4.62 4.90 3khpA1 PHE 147 HB2 0.02 0.11 0.20 -0.04 3.15 3.44 3khpA1 PHE 147 HB3 0.01 0.17 -0.06 -0.04 3.06 3.14 3khpA1 PHE 147 HD2 0.01 0.19 -0.14 -0.04 7.28 7.30 3khpA1 PHE 147 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3khpA1 PHE 147 HZ -0.00 0.08 -0.37 -0.04 7.32 6.99 3khpA1 GLY 148 H -0.28 -0.07 -0.01 -0.55 8.43 7.52 3khpA1 GLY 148 HA2 -0.10 0.02 0.27 -0.51 4.01 3.69 3khpA1 GLY 148 HA3 -0.01 0.18 0.57 -0.51 4.01 4.25 3khpA1 GLY 149 H -0.71 -0.17 -0.01 -0.55 8.43 6.99 3khpA1 GLY 149 HA2 0.00 0.23 0.62 -0.51 4.01 4.36 3khpA1 GLY 149 HA3 -0.18 0.02 0.22 -0.51 4.01 3.56 3khpA1 ALA 150 H 0.01 0.21 0.17 -0.55 8.40 8.25 3khpA1 ALA 150 HA -0.04 0.10 0.72 -0.75 4.34 4.37 3khpA1 ALA 150 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3khpA1 ARG 151 H -0.03 0.11 0.20 -0.55 8.46 8.19 3khpA1 ARG 151 HA -0.04 0.41 0.45 -0.75 4.34 4.41 3khpA1 ARG 151 HB2 -0.04 -0.00 0.16 -0.04 1.90 1.98 3khpA1 ARG 151 HB3 -0.02 -0.09 0.20 -0.04 1.80 1.86 3khpA1 ARG 151 HG2 -0.01 0.23 -0.21 -0.04 1.67 1.65 3khpA1 ARG 151 HG3 -0.02 -0.02 -0.00 -0.04 1.67 1.59 3khpA1 ARG 151 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 3khpA1 ARG 151 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 3khpA1 GLY 152 H -0.00 -0.02 -0.01 -0.55 8.43 7.84 3khpA1 GLY 152 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 3khpA1 GLY 152 HA3 0.01 0.13 0.36 -0.51 4.01 4.00 3khpA1 GLU 153 H 0.01 0.21 0.06 -0.55 8.60 8.33 3khpA1 GLU 153 HA 0.00 0.14 0.75 -0.75 4.29 4.43 3khpA1 GLU 153 HB2 0.01 -0.05 0.00 -0.04 2.09 2.01 3khpA1 GLU 153 HB3 0.00 0.10 -0.13 -0.04 1.99 1.92 3khpA1 GLU 153 HG2 0.00 0.05 -0.01 -0.04 2.34 2.33 3khpA1 GLU 153 HG3 0.00 -0.03 -0.41 -0.04 2.34 1.86 3khpA1 ARG 154 H 0.00 0.12 0.01 -0.55 8.46 8.04 3khpA1 ARG 154 HA 0.01 0.09 0.54 -0.75 4.34 4.23 3khpA1 PRO 155 HA 0.00 0.00 0.31 -0.51 4.44 4.25 3khpA1 PRO 155 HB2 0.01 0.11 -0.13 -0.04 2.28 2.22 3khpA1 PRO 155 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 3khpA1 PRO 155 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 3khpA1 PRO 155 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3khpA1 PRO 155 HD2 0.01 0.08 0.08 -0.04 3.68 3.80 3khpA1 PRO 155 HD3 0.01 0.11 0.22 -0.04 3.65 3.95 3khpA1 ALA 156 H -0.00 0.04 0.08 -0.55 8.40 7.98 3khpA1 ALA 156 HA -0.01 0.01 0.40 -0.75 4.34 3.99 3khpA1 ALA 156 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3khpA1 ALA 157 H -0.00 0.05 0.14 -0.55 8.40 8.03 3khpA1 ALA 157 HA -0.00 0.12 0.53 -0.75 4.34 4.24 3khpA1 ALA 157 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 3khpA1 PRO 158 HA -0.10 0.04 0.48 -0.51 4.44 4.34 3khpA1 PRO 158 HB2 -0.41 -0.01 -0.15 -0.04 2.28 1.67 3khpA1 PRO 158 HB3 -0.21 0.02 0.02 -0.04 2.02 1.81 3khpA1 PRO 158 HG2 -0.11 0.14 -0.20 -0.04 2.03 1.83 3khpA1 PRO 158 HG3 -0.07 0.04 -0.03 -0.04 2.03 1.93 3khpA1 PRO 158 HD2 0.03 -0.04 0.19 -0.04 3.68 3.82 3khpA1 PRO 158 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 3khpA1 GLU 159 H -0.15 0.11 0.10 -0.55 8.60 8.12 3khpA1 GLU 159 HA -0.07 0.06 0.50 -0.75 4.29 4.03 3khpA1 GLU 159 HB2 -0.07 0.02 0.07 -0.04 2.09 2.06 3khpA1 GLU 159 HB3 -0.12 -0.02 0.07 -0.04 1.99 1.89 3khpA1 GLU 159 HG2 -0.08 0.05 -0.24 -0.04 2.34 2.03 3khpA1 GLU 159 HG3 -0.05 -0.00 -0.05 -0.04 2.34 2.20 3khpA1 PHE 160 H 0.02 0.18 0.10 -0.55 8.34 8.09 3khpA1 PHE 160 HA -0.44 0.17 0.82 -0.75 4.62 4.41 3khpA1 PHE 160 HB2 -0.33 -0.04 0.11 -0.04 3.15 2.86 3khpA1 PHE 160 HB3 -0.74 0.09 -0.05 -0.04 3.06 2.32 3khpA1 PHE 160 HD2 -0.91 0.07 -0.09 -0.04 7.28 6.31 3khpA1 PHE 160 HE2 -0.04 -0.07 -0.13 -0.04 7.38 7.09 3khpA1 PHE 160 HZ -0.17 0.03 0.08 -0.04 7.32 7.22 3khpA1 PRO 161 HA -0.08 -0.01 0.32 -0.51 4.44 4.17 3khpA1 PRO 161 HB2 0.03 0.01 -0.13 -0.04 2.28 2.16 3khpA1 PRO 161 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 3khpA1 PRO 161 HG2 0.07 0.02 -0.04 -0.04 2.03 2.04 3khpA1 PRO 161 HG3 -0.05 0.06 -0.01 -0.04 2.03 1.99 3khpA1 PRO 161 HD2 -0.66 0.06 0.13 -0.04 3.68 3.16 3khpA1 PRO 161 HD3 -0.30 0.33 0.10 -0.04 3.65 3.74 3khpA1 ASP 162 H -0.02 0.11 0.08 -0.55 8.40 8.03 3khpA1 ASP 162 HA 0.00 0.18 0.70 -0.75 4.63 4.75 3khpA1 ASP 162 HB2 -0.01 0.03 0.11 -0.04 2.71 2.79 3khpA1 ASP 162 HB3 -0.00 -0.04 0.22 -0.04 2.70 2.85 3khpA1 ARG 163 H 0.17 0.61 -0.06 -0.55 8.46 8.62 3khpA1 ARG 163 HA 0.03 0.03 0.28 -0.75 4.34 3.93 3khpA1 ARG 163 HB2 0.08 -0.09 0.14 -0.04 1.90 1.99 3khpA1 ARG 163 HB3 0.07 0.10 -0.02 -0.04 1.80 1.91 3khpA1 ARG 163 HG2 0.28 -0.10 -0.37 -0.04 1.67 1.44 3khpA1 ARG 163 HG3 0.34 0.32 -0.26 -0.04 1.67 2.02 3khpA1 ARG 163 HD2 0.12 0.00 -0.06 -0.04 3.22 3.25 3khpA1 ARG 163 HD3 0.10 -0.02 -0.13 -0.04 3.22 3.13 3khpA1 HIS 164 H 0.03 0.07 0.09 -0.55 8.41 8.06 3khpA1 HIS 164 HA 0.17 0.09 0.51 -0.75 4.63 4.64 3khpA1 HIS 164 HB2 0.04 -0.03 0.07 -0.04 3.26 3.30 3khpA1 HIS 164 HB3 -0.01 0.11 0.02 -0.04 3.20 3.28 3khpA1 HIS 164 HD2 0.09 0.04 -0.09 -0.04 6.97 6.96 3khpA1 HIS 164 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 3khpA1 PRO 165 HA -1.64 0.07 0.48 -0.51 4.44 2.85 3khpA1 PRO 165 HB2 -0.60 -0.02 -0.04 -0.04 2.28 1.58 3khpA1 PRO 165 HB3 -1.67 0.01 0.03 -0.04 2.02 0.34 3khpA1 PRO 165 HG2 -0.25 -0.01 -0.00 -0.04 2.03 1.72 3khpA1 PRO 165 HG3 -0.31 0.02 0.04 -0.04 2.03 1.73 3khpA1 PRO 165 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 3khpA1 PRO 165 HD3 0.19 0.18 0.17 -0.04 3.65 4.15 3khpA1 ASP 166 H -0.46 0.25 0.43 -0.55 8.40 8.07 3khpA1 ASP 166 HA -0.08 0.09 0.59 -0.75 4.63 4.48 3khpA1 ASP 166 HB2 -0.09 -0.04 0.09 -0.04 2.71 2.63 3khpA1 ASP 166 HB3 -0.04 0.01 0.09 -0.04 2.70 2.72 3khpA1 ALA 167 H -0.31 0.32 -0.01 -0.55 8.40 7.85 3khpA1 ALA 167 HA -0.12 0.13 0.61 -0.75 4.34 4.20 3khpA1 ALA 167 HB3 -0.11 0.03 -0.11 -0.04 1.41 1.17 3khpA1 ARG 168 H -0.11 0.25 0.10 -0.55 8.46 8.14 3khpA1 ARG 168 HA -0.12 0.00 0.79 -0.75 4.34 4.25 3khpA1 ARG 168 HB2 -0.13 0.00 -0.06 -0.04 1.90 1.67 3khpA1 ARG 168 HB3 -0.09 0.00 0.11 -0.04 1.80 1.78 3khpA1 ARG 168 HG2 -0.06 0.00 -0.31 -0.04 1.67 1.25 3khpA1 ARG 168 HG3 -0.08 0.02 -0.18 -0.04 1.67 1.39 3khpA1 ARG 168 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.05 3khpA1 ARG 168 HD3 -0.05 0.00 -0.11 -0.04 3.22 3.02 3khpA1 ILE 169 H -0.08 0.72 0.15 -0.55 8.25 8.49 3khpA1 ILE 169 HA -0.06 0.16 0.94 -0.75 4.18 4.47 3khpA1 ILE 169 HB -0.09 -0.03 0.20 -0.04 1.89 1.93 3khpA1 ILE 169 HG12 -0.10 -0.01 -0.16 -0.04 1.49 1.18 3khpA1 ILE 169 HG13 -0.10 0.08 -0.02 -0.04 1.21 1.13 3khpA1 ILE 169 HG23 -0.07 0.03 -0.05 -0.04 0.93 0.79 3khpA1 ILE 169 HD13 -0.07 0.04 -0.22 -0.04 0.88 0.59 3khpA1 ASP 170 H -0.04 0.18 0.10 -0.55 8.40 8.10 3khpA1 ASP 170 HA -0.03 0.17 0.81 -0.75 4.63 4.82 3khpA1 ASP 170 HB2 -0.03 -0.00 0.10 -0.04 2.71 2.74 3khpA1 ASP 170 HB3 -0.02 0.01 -0.13 -0.04 2.70 2.52 3khpA1 MET 171 H -0.03 0.67 0.24 -0.55 8.47 8.80 3khpA1 MET 171 HA -0.03 0.17 0.86 -0.75 4.52 4.76 3khpA1 MET 171 HB2 -0.04 -0.03 0.16 -0.04 2.15 2.19 3khpA1 MET 171 HB3 -0.05 0.10 0.05 -0.04 2.03 2.09 3khpA1 MET 171 HG2 -0.06 -0.05 -0.53 -0.04 2.63 1.96 3khpA1 MET 171 HG3 -0.07 -0.00 -0.08 -0.04 2.56 2.36 3khpA1 MET 171 HE3 -0.07 -0.04 -0.18 -0.04 2.10 1.76 3khpA1 PRO 172 HA -0.01 0.03 0.66 -0.51 4.44 4.61 3khpA1 PRO 172 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.26 3khpA1 PRO 172 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3khpA1 PRO 172 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 3khpA1 PRO 172 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 3khpA1 PRO 172 HD2 -0.02 0.13 0.20 -0.04 3.68 3.95 3khpA1 PRO 172 HD3 -0.02 0.13 -0.03 -0.04 3.65 3.68 3khpA1 THR 173 H 0.00 0.31 0.06 -0.55 8.28 8.11 3khpA1 THR 173 HA -0.01 0.22 0.76 -0.75 4.39 4.60 3khpA1 THR 173 HB -0.01 -0.08 0.12 -0.04 4.32 4.31 3khpA1 THR 173 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.04 3khpA1 ARG 174 H 0.00 0.19 0.15 -0.55 8.46 8.25 3khpA1 ARG 174 HA 0.01 0.24 0.82 -0.75 4.34 4.66 3khpA1 ARG 174 HB2 0.01 0.02 0.07 -0.04 1.90 1.97 3khpA1 ARG 174 HB3 0.02 -0.15 0.00 -0.04 1.80 1.63 3khpA1 ARG 174 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 3khpA1 ARG 174 HG3 0.00 0.05 -0.13 -0.04 1.67 1.55 3khpA1 ARG 174 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 3khpA1 ARG 174 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3khpA1 GLU 175 H 0.02 0.24 0.15 -0.55 8.60 8.46 3khpA1 GLU 175 HA 0.04 0.23 0.07 -0.75 4.29 3.88 3khpA1 GLU 175 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 3khpA1 GLU 175 HB3 0.03 -0.05 0.08 -0.04 1.99 2.00 3khpA1 GLU 175 HG2 0.04 0.10 0.05 -0.04 2.34 2.49 3khpA1 GLU 175 HG3 0.03 0.02 0.02 -0.04 2.34 2.36 3khpA1 ASP 176 H 0.03 0.05 -0.28 -0.55 8.40 7.65 3khpA1 ASP 176 HA 0.05 0.26 0.84 -0.75 4.63 5.03 3khpA1 ASP 176 HB2 0.04 0.01 0.15 -0.04 2.71 2.87 3khpA1 ASP 176 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 3khpA1 GLN 177 H 0.04 0.62 -0.35 -0.55 8.47 8.23 3khpA1 GLN 177 HA 0.04 0.07 0.19 -0.75 4.36 3.90 3khpA1 GLN 177 HB2 0.02 -0.18 0.24 -0.04 2.15 2.19 3khpA1 GLN 177 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 3khpA1 GLN 177 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 3khpA1 GLN 177 HG3 0.01 0.02 0.14 -0.04 2.39 2.52 3khpA1 GLN 177 HE21 -0.06 0.08 -0.23 -0.04 6.97 6.72 3khpA1 GLN 177 HE22 -0.07 0.28 0.05 -0.04 7.69 7.91 3khpA1 ALA 178 H 0.09 0.21 -0.14 -0.55 8.40 8.01 3khpA1 ALA 178 HA 0.20 -0.01 0.47 -0.75 4.34 4.25 3khpA1 ALA 178 HB3 0.19 0.03 0.10 -0.04 1.41 1.69 3khpA1 LEU 179 H 0.09 0.21 -0.33 -0.55 8.37 7.80 3khpA1 LEU 179 HA 0.09 0.06 0.42 -0.75 4.35 4.18 3khpA1 LEU 179 HB2 0.05 0.13 0.07 -0.04 1.64 1.85 3khpA1 LEU 179 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 3khpA1 LEU 179 HG 0.07 -0.03 0.07 -0.04 1.64 1.71 3khpA1 LEU 179 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 3khpA1 LEU 179 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 3khpA1 ILE 180 H 0.06 0.30 -0.19 -0.55 8.25 7.86 3khpA1 ILE 180 HA 0.02 0.15 0.81 -0.75 4.18 4.41 3khpA1 ILE 180 HB 0.02 0.07 -0.14 -0.04 1.89 1.81 3khpA1 ILE 180 HG12 0.03 0.08 0.08 -0.04 1.49 1.64 3khpA1 ILE 180 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.11 3khpA1 ILE 180 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 3khpA1 ILE 180 HD13 0.03 -0.07 -0.11 -0.04 0.88 0.69 3khpA1 TYR 181 H 0.10 0.60 0.13 -0.55 8.29 8.56 3khpA1 TYR 181 HA -0.12 0.05 0.44 -0.75 4.56 4.18 3khpA1 TYR 181 HB2 -0.15 0.26 0.17 -0.04 3.06 3.31 3khpA1 TYR 181 HB3 -0.22 -0.05 0.16 -0.04 2.98 2.83 3khpA1 TYR 181 HD2 -0.95 0.04 -0.19 -0.04 7.15 6.02 3khpA1 TYR 181 HE2 -0.28 -0.01 -0.13 -0.04 6.85 6.40 3khpA1 ARG 182 H 0.02 0.58 -0.31 -0.55 8.46 8.19 3khpA1 ARG 182 HA -0.13 -0.03 0.28 -0.75 4.34 3.71 3khpA1 ARG 182 HB2 0.16 -0.01 -0.06 -0.04 1.90 1.95 3khpA1 ARG 182 HB3 0.32 0.02 0.05 -0.04 1.80 2.16 3khpA1 ARG 182 HG2 0.07 0.12 -0.08 -0.04 1.67 1.75 3khpA1 ARG 182 HG3 0.06 -0.06 -0.24 -0.04 1.67 1.39 3khpA1 ARG 182 HD2 0.16 0.00 -0.23 -0.04 3.22 3.12 3khpA1 ARG 182 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 3khpA1 LEU 183 H -0.08 0.50 -0.63 -0.55 8.37 7.60 3khpA1 LEU 183 HA -0.02 0.10 0.62 -0.75 4.35 4.30 3khpA1 LEU 183 HB2 -0.02 0.16 0.07 -0.04 1.64 1.81 3khpA1 LEU 183 HB3 -0.00 -0.07 0.14 -0.04 1.64 1.67 3khpA1 LEU 183 HG 0.00 0.17 0.03 -0.04 1.64 1.80 3khpA1 LEU 183 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 3khpA1 LEU 183 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3khpA1 SER 184 H -0.28 0.53 -0.30 -0.55 8.46 7.86 3khpA1 SER 184 HA -0.01 0.17 0.83 -0.75 4.49 4.72 3khpA1 SER 184 HB2 -0.46 0.10 0.08 -0.04 3.95 3.63 3khpA1 SER 184 HB3 0.01 -0.06 0.13 -0.04 3.93 3.96 3khpA1 GLY 185 H -0.08 0.38 -0.45 -0.55 8.43 7.74 3khpA1 GLY 185 HA2 0.02 0.01 0.15 -0.51 4.01 3.68 3khpA1 GLY 185 HA3 0.02 0.19 0.69 -0.51 4.01 4.40 3khpA1 ASP 186 H -0.03 0.14 -0.06 -0.55 8.40 7.90 3khpA1 ASP 186 HA 0.10 0.10 0.73 -0.75 4.63 4.81 3khpA1 ASP 186 HB2 0.18 0.06 0.03 -0.04 2.71 2.93 3khpA1 ASP 186 HB3 0.28 -0.00 0.15 -0.04 2.70 3.09 3khpA1 ARG 187 H 0.07 0.30 0.20 -0.55 8.46 8.47 3khpA1 ARG 187 HA 0.10 0.15 0.37 -0.75 4.34 4.20 3khpA1 ARG 187 HB2 0.02 -0.02 0.04 -0.04 1.90 1.89 3khpA1 ARG 187 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 3khpA1 ARG 187 HG2 0.03 0.18 -0.04 -0.04 1.67 1.80 3khpA1 ARG 187 HG3 0.02 -0.03 0.00 -0.04 1.67 1.63 3khpA1 ARG 187 HD2 0.03 -0.06 -0.07 -0.04 3.22 3.08 3khpA1 ARG 187 HD3 0.04 0.16 -0.25 -0.04 3.22 3.13 3khpA1 ASN 188 H 0.10 0.03 -0.45 -0.55 8.53 7.66 3khpA1 ASN 188 HA -0.11 0.11 0.32 -0.75 4.76 4.33 3khpA1 ASN 188 HB2 0.00 0.02 0.06 -0.04 2.88 2.93 3khpA1 ASN 188 HB3 0.03 -0.01 0.05 -0.04 2.79 2.82 3khpA1 ASN 188 HD21 -0.04 0.05 -0.01 -0.04 7.03 6.99 3khpA1 ASN 188 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.66 3khpA1 PRO 189 HA -0.10 0.11 0.30 -0.51 4.44 4.24 3khpA1 PRO 189 HB2 -0.29 -0.06 0.08 -0.04 2.28 1.97 3khpA1 PRO 189 HB3 -0.17 0.10 0.13 -0.04 2.02 2.04 3khpA1 PRO 189 HG2 -1.66 0.02 0.05 -0.04 2.03 0.39 3khpA1 PRO 189 HG3 -0.47 0.08 0.08 -0.04 2.03 1.68 3khpA1 PRO 189 HD2 -0.40 0.06 0.21 -0.04 3.68 3.52 3khpA1 PRO 189 HD3 -0.22 0.26 0.20 -0.04 3.65 3.86 3khpA1 LEU 190 H -0.37 0.12 -0.36 -0.55 8.37 7.20 3khpA1 LEU 190 HA 0.24 0.06 0.46 -0.75 4.35 4.36 3khpA1 LEU 190 HB2 0.08 0.02 0.04 -0.04 1.64 1.74 3khpA1 LEU 190 HB3 -0.56 -0.02 -0.04 -0.04 1.64 0.98 3khpA1 LEU 190 HG -0.47 0.02 -0.16 -0.04 1.64 0.98 3khpA1 LEU 190 HD13 0.15 0.01 0.06 -0.04 0.93 1.12 3khpA1 LEU 190 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.72 3khpA1 HIS 191 H -0.28 0.40 -0.29 -0.55 8.41 7.70 3khpA1 HIS 191 HA -0.09 0.31 0.76 -0.75 4.63 4.84 3khpA1 HIS 191 HB2 -0.26 0.08 -0.02 -0.04 3.26 3.02 3khpA1 HIS 191 HB3 -0.24 -0.08 0.14 -0.04 3.20 2.98 3khpA1 HIS 191 HD2 -0.43 0.11 -0.01 -0.04 6.97 6.60 3khpA1 HIS 191 HE1 -0.20 -0.02 -0.13 -0.04 7.75 7.35 3khpA1 SER 192 H 0.02 0.17 -0.18 -0.55 8.46 7.93 3khpA1 SER 192 HA 0.09 0.20 0.88 -0.75 4.49 4.90 3khpA1 SER 192 HB2 0.07 -0.01 0.02 -0.04 3.95 3.99 3khpA1 SER 192 HB3 0.11 0.03 -0.26 -0.04 3.93 3.77 3khpA1 ASP 193 H 0.09 0.49 0.14 -0.55 8.40 8.57 3khpA1 ASP 193 HA 0.12 0.26 0.95 -0.75 4.63 5.21 3khpA1 ASP 193 HB2 0.09 0.07 0.02 -0.04 2.71 2.86 3khpA1 ASP 193 HB3 0.21 0.00 0.22 -0.04 2.70 3.10 3khpA1 PRO 194 HA 0.13 0.12 0.38 -0.51 4.44 4.56 3khpA1 PRO 194 HB2 0.13 0.03 -0.00 -0.04 2.28 2.40 3khpA1 PRO 194 HB3 0.09 0.13 0.12 -0.04 2.02 2.32 3khpA1 PRO 194 HG2 0.11 0.03 0.11 -0.04 2.03 2.24 3khpA1 PRO 194 HG3 0.09 0.10 0.09 -0.04 2.03 2.27 3khpA1 PRO 194 HD2 0.13 0.06 0.29 -0.04 3.68 4.12 3khpA1 PRO 194 HD3 0.11 0.33 0.13 -0.04 3.65 4.17 3khpA1 TRP 195 H 0.35 0.12 -0.18 -0.55 7.97 7.71 3khpA1 TRP 195 HA 0.04 0.13 0.37 -0.75 4.62 4.40 3khpA1 TRP 195 HB2 0.05 0.04 0.11 -0.04 3.23 3.38 3khpA1 TRP 195 HB3 0.09 -0.07 0.09 -0.04 3.23 3.30 3khpA1 TRP 195 HD1 0.02 0.02 0.02 -0.04 7.22 7.24 3khpA1 TRP 195 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 3khpA1 TRP 195 HE3 0.16 -0.05 -0.22 -0.04 7.59 7.44 3khpA1 TRP 195 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.40 3khpA1 TRP 195 HZ3 0.10 0.01 -0.07 -0.04 7.13 7.13 3khpA1 TRP 195 HH2 0.01 0.04 -0.05 -0.04 7.19 7.14 3khpA1 PHE 196 H 0.58 0.10 -0.20 -0.55 8.34 8.27 3khpA1 PHE 196 HA 0.14 0.04 0.26 -0.75 4.62 4.30 3khpA1 PHE 196 HB2 0.32 -0.02 0.05 -0.04 3.15 3.47 3khpA1 PHE 196 HB3 0.14 0.18 -0.01 -0.04 3.06 3.34 3khpA1 PHE 196 HD2 0.15 0.06 -0.28 -0.04 7.28 7.17 3khpA1 PHE 196 HE2 0.04 0.03 -0.06 -0.04 7.38 7.35 3khpA1 PHE 196 HZ 0.02 0.05 -0.05 -0.04 7.32 7.30 3khpA1 ALA 197 H 0.26 0.56 -0.15 -0.55 8.40 8.52 3khpA1 ALA 197 HA 0.23 -0.03 0.34 -0.75 4.34 4.12 3khpA1 ALA 197 HB3 0.17 0.05 -0.13 -0.04 1.41 1.46 3khpA1 THR 198 H -0.03 0.49 -0.31 -0.55 8.28 7.88 3khpA1 THR 198 HA -0.06 0.02 0.76 -0.75 4.39 4.36 3khpA1 THR 198 HB -0.02 0.19 0.03 -0.04 4.32 4.47 3khpA1 THR 198 HG23 -0.17 0.08 0.09 -0.04 1.22 1.18 3khpA1 GLN 199 H -0.50 0.70 0.15 -0.55 8.47 8.27 3khpA1 GLN 199 HA -0.42 0.07 0.26 -0.75 4.36 3.52 3khpA1 GLN 199 HB2 -1.55 -0.03 0.05 -0.04 2.15 0.57 3khpA1 GLN 199 HB3 -0.95 -0.04 0.01 -0.04 2.02 1.00 3khpA1 GLN 199 HG2 -0.76 -0.00 0.07 -0.04 2.40 1.67 3khpA1 GLN 199 HG3 -2.38 -0.10 0.03 -0.04 2.39 -0.10 3khpA1 GLN 199 HE21 -0.19 -0.02 -0.01 -0.04 6.97 6.70 3khpA1 GLN 199 HE22 -0.30 0.03 -0.07 -0.04 7.69 7.31 3khpA1 LEU 200 H -0.60 0.36 0.00 -0.55 8.37 7.59 3khpA1 LEU 200 HA -0.32 0.22 1.00 -0.75 4.35 4.50 3khpA1 LEU 200 HB2 -1.45 0.02 0.10 -0.04 1.64 0.27 3khpA1 LEU 200 HB3 -0.51 -0.03 0.03 -0.04 1.64 1.09 3khpA1 LEU 200 HG -0.36 0.01 -0.32 -0.04 1.64 0.93 3khpA1 LEU 200 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 3khpA1 LEU 200 HD23 -0.08 0.00 0.03 -0.04 0.89 0.79 3khpA1 ALA 201 H -0.31 0.17 -0.16 -0.55 8.40 7.56 3khpA1 ALA 201 HA -0.16 0.16 0.76 -0.75 4.34 4.35 3khpA1 ALA 201 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 3khpA1 GLY 202 H -0.19 0.14 0.04 -0.55 8.43 7.87 3khpA1 GLY 202 HA2 -0.19 0.11 0.31 -0.51 4.01 3.73 3khpA1 GLY 202 HA3 -0.29 0.05 0.35 -0.51 4.01 3.61 3khpA1 PHE 203 H 0.04 0.40 0.00 -0.55 8.34 8.24 3khpA1 PHE 203 HA 0.07 0.16 0.61 -0.75 4.62 4.71 3khpA1 PHE 203 HB2 0.08 -0.03 -0.14 -0.04 3.15 3.02 3khpA1 PHE 203 HB3 0.27 0.02 -0.03 -0.04 3.06 3.28 3khpA1 PHE 203 HD2 0.11 -0.00 -0.03 -0.04 7.28 7.32 3khpA1 PHE 203 HE2 -0.01 -0.05 -0.00 -0.04 7.38 7.27 3khpA1 PHE 203 HZ -0.03 -0.05 0.00 -0.04 7.32 7.19 3khpA1 PRO 204 HA 0.03 0.06 0.32 -0.51 4.44 4.34 3khpA1 PRO 204 HB2 -0.12 0.01 -0.05 -0.04 2.28 2.09 3khpA1 PRO 204 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 3khpA1 PRO 204 HG2 -0.11 0.02 0.07 -0.04 2.03 1.97 3khpA1 PRO 204 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 3khpA1 PRO 204 HD2 0.39 0.10 0.17 -0.04 3.68 4.29 3khpA1 PRO 204 HD3 0.22 0.21 0.26 -0.04 3.65 4.29 3khpA1 LYS 205 H 0.24 0.20 -0.22 -0.55 8.42 8.08 3khpA1 LYS 205 HA 0.11 0.09 0.37 -0.75 4.32 4.14 3khpA1 LYS 205 HB2 0.12 0.11 0.02 -0.04 1.87 2.08 3khpA1 LYS 205 HB3 0.05 0.01 0.12 -0.04 1.79 1.94 3khpA1 LYS 205 HG2 -0.07 -0.08 -0.54 -0.04 1.46 0.72 3khpA1 LYS 205 HG3 -0.15 -0.00 -0.10 -0.04 1.46 1.17 3khpA1 LYS 205 HD2 0.00 0.04 -0.03 -0.04 1.69 1.67 3khpA1 LYS 205 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 3khpA1 LYS 205 HE2 -0.27 0.01 -0.05 -0.04 2.99 2.63 3khpA1 LYS 205 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 3khpA1 PRO 206 HA 0.06 0.11 0.46 -0.51 4.44 4.56 3khpA1 PRO 206 HB2 0.09 0.11 -0.25 -0.04 2.28 2.18 3khpA1 PRO 206 HB3 0.07 -0.03 -0.39 -0.04 2.02 1.63 3khpA1 PRO 206 HG2 0.10 0.06 -0.28 -0.04 2.03 1.87 3khpA1 PRO 206 HG3 0.12 -0.08 -0.56 -0.04 2.03 1.47 3khpA1 PRO 206 HD2 0.11 0.12 0.10 -0.04 3.68 3.96 3khpA1 PRO 206 HD3 0.11 0.07 0.11 -0.04 3.65 3.89 3khpA1 ILE 207 H -0.16 0.24 0.24 -0.55 8.25 8.02 3khpA1 ILE 207 HA -0.33 0.17 0.85 -0.75 4.18 4.13 3khpA1 ILE 207 HB -0.57 0.04 0.15 -0.04 1.89 1.46 3khpA1 ILE 207 HG12 -0.34 0.00 0.02 -0.04 1.49 1.14 3khpA1 ILE 207 HG13 -0.06 -0.00 -0.30 -0.04 1.21 0.81 3khpA1 ILE 207 HG23 -1.36 0.01 -0.04 -0.04 0.93 -0.51 3khpA1 ILE 207 HD13 -0.38 -0.02 -0.02 -0.04 0.88 0.42 3khpA1 LEU 208 H -0.17 0.57 0.25 -0.55 8.37 8.48 3khpA1 LEU 208 HA 0.02 0.02 0.63 -0.75 4.35 4.26 3khpA1 LEU 208 HB2 -0.04 -0.01 -0.16 -0.04 1.64 1.39 3khpA1 LEU 208 HB3 -0.09 -0.03 -0.12 -0.04 1.64 1.37 3khpA1 LEU 208 HG -0.11 0.05 -0.08 -0.04 1.64 1.46 3khpA1 LEU 208 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3khpA1 LEU 208 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 3khpA1 HIS 209 H 0.04 0.11 0.14 -0.55 8.41 8.16 3khpA1 HIS 209 HA -0.69 0.10 0.39 -0.75 4.63 3.68 3khpA1 HIS 209 HB2 -0.51 -0.09 0.10 -0.04 3.26 2.72 3khpA1 HIS 209 HB3 -0.26 -0.07 0.02 -0.04 3.20 2.85 3khpA1 HIS 209 HD2 -0.02 -0.05 0.03 -0.04 6.97 6.88 3khpA1 HIS 209 HE1 0.11 0.13 0.04 -0.04 7.75 7.99 3khpA1 GLY 210 H -0.14 0.19 0.18 -0.55 8.43 8.12 3khpA1 GLY 210 HA2 -0.02 0.13 0.42 -0.51 4.01 4.03 3khpA1 GLY 210 HA3 -0.39 0.09 0.29 -0.51 4.01 3.50 3khpA1 LEU 211 H -0.08 0.11 -0.17 -0.55 8.37 7.69 3khpA1 LEU 211 HA 0.15 0.11 0.41 -0.75 4.35 4.27 3khpA1 LEU 211 HB2 0.13 -0.01 -0.01 -0.04 1.64 1.71 3khpA1 LEU 211 HB3 0.19 0.06 -0.03 -0.04 1.64 1.83 3khpA1 LEU 211 HG -0.04 -0.06 -0.01 -0.04 1.64 1.49 3khpA1 LEU 211 HD13 0.14 0.02 -0.04 -0.04 0.93 1.01 3khpA1 LEU 211 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.75 3khpA1 CYS 212 H -0.32 0.19 -0.55 -0.55 8.50 7.27 3khpA1 CYS 212 HA -0.68 0.11 0.41 -0.75 4.58 3.67 3khpA1 CYS 212 HB2 -1.50 -0.06 0.04 -0.04 2.97 1.41 3khpA1 CYS 212 HB3 -0.39 0.14 0.08 -0.04 2.97 2.77 3khpA1 THR 213 H -0.08 0.40 -0.09 -0.55 8.28 7.95 3khpA1 THR 213 HA -0.02 0.03 0.38 -0.75 4.39 4.03 3khpA1 THR 213 HB 0.17 0.19 0.08 -0.04 4.32 4.72 3khpA1 THR 213 HG23 0.08 -0.00 -0.19 -0.04 1.22 1.07 3khpA1 TYR 214 H 0.28 0.49 -0.33 -0.55 8.29 8.17 3khpA1 TYR 214 HA 0.06 0.01 0.36 -0.75 4.56 4.24 3khpA1 TYR 214 HB2 0.32 0.06 0.02 -0.04 3.06 3.41 3khpA1 TYR 214 HB3 0.15 0.11 0.09 -0.04 2.98 3.29 3khpA1 TYR 214 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 3khpA1 TYR 214 HE2 0.04 0.00 -0.14 -0.04 6.85 6.72 3khpA1 GLY 215 H 0.12 0.58 -0.18 -0.55 8.43 8.39 3khpA1 GLY 215 HA2 -0.02 -0.08 0.41 -0.51 4.01 3.82 3khpA1 GLY 215 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 3khpA1 VAL 216 H -0.07 0.47 -0.25 -0.55 8.24 7.84 3khpA1 VAL 216 HA -0.11 0.17 0.50 -0.75 4.13 3.93 3khpA1 VAL 216 HB -0.05 0.03 0.15 -0.04 2.12 2.21 3khpA1 VAL 216 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.77 3khpA1 VAL 216 HG23 -0.09 0.11 -0.05 -0.04 0.95 0.88 3khpA1 ALA 217 H -0.06 0.66 0.00 -0.55 8.40 8.46 3khpA1 ALA 217 HA -0.13 -0.00 0.37 -0.75 4.34 3.82 3khpA1 ALA 217 HB3 -0.10 0.02 -0.00 -0.04 1.41 1.28 3khpA1 GLY 218 H -0.22 0.50 -0.47 -0.55 8.43 7.70 3khpA1 GLY 218 HA2 -0.30 -0.01 0.32 -0.51 4.01 3.51 3khpA1 GLY 218 HA3 -0.24 0.03 0.24 -0.51 4.01 3.53 3khpA1 ARG 219 H -0.17 0.55 -0.21 -0.55 8.46 8.07 3khpA1 ARG 219 HA -0.23 -0.03 0.51 -0.75 4.34 3.84 3khpA1 ARG 219 HB2 -0.14 0.25 0.20 -0.04 1.90 2.16 3khpA1 ARG 219 HB3 -0.15 -0.08 -0.06 -0.04 1.80 1.47 3khpA1 ARG 219 HG2 -0.31 -0.12 0.02 -0.04 1.67 1.21 3khpA1 ARG 219 HG3 -0.18 0.18 0.04 -0.04 1.67 1.67 3khpA1 ARG 219 HD2 -0.14 -0.08 -0.06 -0.04 3.22 2.89 3khpA1 ARG 219 HD3 -0.18 -0.08 -0.07 -0.04 3.22 2.85 3khpA1 ALA 220 H -0.15 0.55 -0.09 -0.55 8.40 8.16 3khpA1 ALA 220 HA -0.11 0.01 0.42 -0.75 4.34 3.90 3khpA1 ALA 220 HB3 -0.14 0.04 0.09 -0.04 1.41 1.36 3khpA1 LEU 221 H -0.23 0.41 -0.41 -0.55 8.37 7.59 3khpA1 LEU 221 HA -0.22 0.01 0.31 -0.75 4.35 3.68 3khpA1 LEU 221 HB2 -0.27 0.09 0.02 -0.04 1.64 1.45 3khpA1 LEU 221 HB3 -0.26 -0.04 -0.09 -0.04 1.64 1.21 3khpA1 LEU 221 HG -0.46 0.23 -0.07 -0.04 1.64 1.29 3khpA1 LEU 221 HD13 -0.85 -0.02 -0.21 -0.04 0.93 -0.18 3khpA1 LEU 221 HD23 -0.45 -0.02 -0.22 -0.04 0.89 0.15 3khpA1 VAL 222 H -0.16 0.58 -0.11 -0.55 8.24 7.99 3khpA1 VAL 222 HA -0.08 0.05 0.37 -0.75 4.13 3.72 3khpA1 VAL 222 HB -0.15 0.14 0.14 -0.04 2.12 2.21 3khpA1 VAL 222 HG13 0.05 -0.02 -0.46 -0.04 0.97 0.50 3khpA1 VAL 222 HG23 -0.11 0.06 0.04 -0.04 0.95 0.89 3khpA1 ALA 223 H -0.09 0.55 -0.34 -0.55 8.40 7.97 3khpA1 ALA 223 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 3khpA1 ALA 223 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 3khpA1 GLU 224 H -0.11 0.55 -0.05 -0.55 8.60 8.44 3khpA1 GLU 224 HA -0.08 0.07 0.27 -0.75 4.29 3.79 3khpA1 GLU 224 HB2 -0.10 -0.03 0.03 -0.04 2.09 1.95 3khpA1 GLU 224 HB3 -0.15 0.06 0.08 -0.04 1.99 1.94 3khpA1 GLU 224 HG2 -0.12 -0.07 -0.15 -0.04 2.34 1.96 3khpA1 GLU 224 HG3 -0.14 0.03 -0.49 -0.04 2.34 1.70 3khpA1 LEU 225 H -0.19 0.47 -0.04 -0.55 8.37 8.06 3khpA1 LEU 225 HA -0.30 0.12 0.70 -0.75 4.35 4.12 3khpA1 LEU 225 HB2 -0.43 0.14 -0.06 -0.04 1.64 1.24 3khpA1 LEU 225 HB3 -1.39 -0.03 -0.13 -0.04 1.64 0.05 3khpA1 LEU 225 HG -0.28 -0.05 -0.14 -0.04 1.64 1.13 3khpA1 LEU 225 HD13 -0.29 -0.01 -0.19 -0.04 0.93 0.39 3khpA1 LEU 225 HD23 -0.36 -0.00 -0.17 -0.04 0.89 0.32 3khpA1 GLY 226 H -0.12 0.24 -0.10 -0.55 8.43 7.90 3khpA1 GLY 226 HA2 0.03 0.23 0.68 -0.51 4.01 4.45 3khpA1 GLY 226 HA3 -0.01 0.00 0.27 -0.51 4.01 3.76 3khpA1 GLY 227 H -0.04 0.17 -0.41 -0.55 8.43 7.60 3khpA1 GLY 227 HA2 -0.01 0.09 0.26 -0.51 4.01 3.83 3khpA1 GLY 227 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 3khpA1 GLY 228 H 0.01 0.57 -0.09 -0.55 8.43 8.37 3khpA1 GLY 228 HA2 0.09 -0.08 -0.00 -0.51 4.01 3.50 3khpA1 GLY 228 HA3 0.05 0.04 0.41 -0.51 4.01 4.00 3khpA1 VAL 229 H 0.04 0.57 -0.60 -0.55 8.24 7.70 3khpA1 VAL 229 HA 0.06 0.09 0.89 -0.75 4.13 4.42 3khpA1 VAL 229 HB 0.04 0.22 0.16 -0.04 2.12 2.50 3khpA1 VAL 229 HG13 0.03 -0.08 -0.11 -0.04 0.97 0.77 3khpA1 VAL 229 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 3khpA1 ALA 230 H 0.19 0.20 0.03 -0.55 8.40 8.26 3khpA1 ALA 230 HA 0.10 0.03 0.33 -0.75 4.34 4.04 3khpA1 ALA 230 HB3 0.23 0.01 0.06 -0.04 1.41 1.67 3khpA1 ALA 231 H 0.06 0.05 -0.08 -0.55 8.40 7.89 3khpA1 ALA 231 HA 0.04 0.08 0.30 -0.75 4.34 4.00 3khpA1 ALA 231 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 3khpA1 ASN 232 H 0.05 0.31 -0.49 -0.55 8.53 7.84 3khpA1 ASN 232 HA 0.05 0.03 0.60 -0.75 4.76 4.68 3khpA1 ASN 232 HB2 0.05 0.23 0.21 -0.04 2.88 3.33 3khpA1 ASN 232 HB3 0.10 0.05 0.25 -0.04 2.79 3.15 3khpA1 ASN 232 HD21 0.04 -0.11 0.01 -0.04 7.03 6.92 3khpA1 ASN 232 HD22 0.05 0.19 0.07 -0.04 7.74 8.01 3khpA1 ILE 233 H 0.03 0.61 -0.10 -0.55 8.25 8.24 3khpA1 ILE 233 HA 0.07 0.12 1.08 -0.75 4.18 4.70 3khpA1 ILE 233 HB -0.02 -0.01 0.11 -0.04 1.89 1.93 3khpA1 ILE 233 HG12 -0.01 0.09 -0.03 -0.04 1.49 1.49 3khpA1 ILE 233 HG13 -0.08 -0.10 -0.13 -0.04 1.21 0.87 3khpA1 ILE 233 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3khpA1 ILE 233 HD13 -0.05 0.02 -0.27 -0.04 0.88 0.54 3khpA1 THR 234 H 0.05 0.51 0.27 -0.55 8.28 8.55 3khpA1 THR 234 HA -0.03 0.17 0.63 -0.75 4.39 4.40 3khpA1 THR 234 HB 0.00 -0.05 -0.01 -0.04 4.32 4.22 3khpA1 THR 234 HG23 -0.06 0.03 -0.04 -0.04 1.22 1.10 3khpA1 SER 235 H 0.02 0.34 0.36 -0.55 8.46 8.63 3khpA1 SER 235 HA -0.00 0.27 0.97 -0.75 4.49 4.98 3khpA1 SER 235 HB2 0.02 0.09 0.13 -0.04 3.95 4.14 3khpA1 SER 235 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 3khpA1 ILE 236 H 0.06 0.42 0.33 -0.55 8.25 8.51 3khpA1 ILE 236 HA 0.10 0.31 0.96 -0.75 4.18 4.80 3khpA1 ILE 236 HB -0.03 -0.07 0.03 -0.04 1.89 1.78 3khpA1 ILE 236 HG12 -0.09 0.05 -0.08 -0.04 1.49 1.33 3khpA1 ILE 236 HG13 -0.04 -0.07 -0.67 -0.04 1.21 0.40 3khpA1 ILE 236 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.66 3khpA1 ILE 236 HD13 -0.19 -0.02 -0.13 -0.04 0.88 0.51 3khpA1 ALA 237 H 0.20 0.51 0.42 -0.55 8.40 8.99 3khpA1 ALA 237 HA 0.19 0.36 1.22 -0.75 4.34 5.36 3khpA1 ALA 237 HB3 0.06 -0.01 0.02 -0.04 1.41 1.44 3khpA1 ALA 238 H 0.07 0.50 0.38 -0.55 8.40 8.81 3khpA1 ALA 238 HA -0.12 0.27 0.40 -0.75 4.34 4.13 3khpA1 ALA 238 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 3khpA1 ARG 239 H -0.17 0.73 0.28 -0.55 8.46 8.75 3khpA1 ARG 239 HA -0.10 0.24 1.04 -0.75 4.34 4.75 3khpA1 ARG 239 HB2 -0.04 -0.00 -0.04 -0.04 1.90 1.77 3khpA1 ARG 239 HB3 -0.06 -0.14 -0.00 -0.04 1.80 1.55 3khpA1 ARG 239 HG2 0.02 -0.08 -0.34 -0.04 1.67 1.23 3khpA1 ARG 239 HG3 0.04 0.32 -0.16 -0.04 1.67 1.83 3khpA1 ARG 239 HD2 0.05 0.08 -0.06 -0.04 3.22 3.24 3khpA1 ARG 239 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.07 3khpA1 PHE 240 H 0.13 0.73 0.23 -0.55 8.34 8.88 3khpA1 PHE 240 HA -0.01 0.17 0.79 -0.75 4.62 4.81 3khpA1 PHE 240 HB2 -0.04 0.15 0.11 -0.04 3.15 3.32 3khpA1 PHE 240 HB3 -0.05 -0.06 -0.06 -0.04 3.06 2.85 3khpA1 PHE 240 HD2 -0.02 0.15 -0.14 -0.04 7.28 7.23 3khpA1 PHE 240 HE2 -0.05 0.10 -0.18 -0.04 7.38 7.21 3khpA1 PHE 240 HZ -0.31 -0.03 -0.17 -0.04 7.32 6.77 3khpA1 THR 241 H 0.03 0.50 0.24 -0.55 8.28 8.50 3khpA1 THR 241 HA -0.02 0.13 0.61 -0.75 4.39 4.35 3khpA1 THR 241 HB 0.01 0.02 -0.08 -0.04 4.32 4.23 3khpA1 THR 241 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 3khpA1 LYS 242 H 0.01 0.21 0.31 -0.55 8.42 8.40 3khpA1 LYS 242 HA -0.02 0.15 0.69 -0.75 4.32 4.39 3khpA1 LYS 242 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 3khpA1 LYS 242 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 3khpA1 LYS 242 HG2 0.03 0.08 0.11 -0.04 1.46 1.64 3khpA1 LYS 242 HG3 0.02 -0.06 -0.41 -0.04 1.46 0.97 3khpA1 LYS 242 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 3khpA1 LYS 242 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 3khpA1 LYS 242 HE2 0.05 0.01 0.03 -0.04 2.99 3.04 3khpA1 LYS 242 HE3 0.04 -0.01 0.00 -0.04 2.99 2.97 3khpA1 PRO 243 HA -0.14 0.04 0.56 -0.51 4.44 4.39 3khpA1 PRO 243 HB2 -0.58 0.05 -0.08 -0.04 2.28 1.63 3khpA1 PRO 243 HB3 -0.34 0.00 0.09 -0.04 2.02 1.72 3khpA1 PRO 243 HG2 0.11 0.06 0.05 -0.04 2.03 2.21 3khpA1 PRO 243 HG3 0.09 0.04 0.06 -0.04 2.03 2.18 3khpA1 PRO 243 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 3khpA1 PRO 243 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 3khpA1 VAL 244 H -0.26 0.18 0.18 -0.55 8.24 7.80 3khpA1 VAL 244 HA -0.11 0.19 0.83 -0.75 4.13 4.28 3khpA1 VAL 244 HB -0.09 -0.05 -0.01 -0.04 2.12 1.93 3khpA1 VAL 244 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3khpA1 VAL 244 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 3khpA1 PHE 245 H 0.14 0.17 0.10 -0.55 8.34 8.20 3khpA1 PHE 245 HA -0.04 0.23 1.09 -0.75 4.62 5.15 3khpA1 PHE 245 HB2 -0.01 -0.06 0.04 -0.04 3.15 3.08 3khpA1 PHE 245 HB3 -0.01 0.14 0.03 -0.04 3.06 3.18 3khpA1 PHE 245 HD2 -0.02 0.10 -0.10 -0.04 7.28 7.22 3khpA1 PHE 245 HE2 0.01 0.05 -0.08 -0.04 7.38 7.32 3khpA1 PHE 245 HZ 0.16 0.01 -0.04 -0.04 7.32 7.40 3khpA1 PRO 246 HA 0.04 -0.03 0.42 -0.51 4.44 4.36 3khpA1 PRO 246 HB2 0.06 0.14 0.11 -0.04 2.28 2.56 3khpA1 PRO 246 HB3 0.05 -0.14 0.13 -0.04 2.02 2.02 3khpA1 PRO 246 HG2 0.09 0.15 0.04 -0.04 2.03 2.27 3khpA1 PRO 246 HG3 0.06 -0.06 -0.04 -0.04 2.03 1.96 3khpA1 PRO 246 HD2 0.17 0.23 0.19 -0.04 3.68 4.23 3khpA1 PRO 246 HD3 0.05 0.06 0.16 -0.04 3.65 3.87 3khpA1 GLY 247 H 0.03 0.10 -0.22 -0.55 8.43 7.80 3khpA1 GLY 247 HA2 0.03 0.03 0.12 -0.51 4.01 3.68 3khpA1 GLY 247 HA3 0.04 0.15 0.64 -0.51 4.01 4.33 3khpA1 GLU 248 H 0.06 0.41 -0.11 -0.55 8.60 8.41 3khpA1 GLU 248 HA 0.04 0.10 0.57 -0.75 4.29 4.23 3khpA1 GLU 248 HB2 0.07 0.01 0.07 -0.04 2.09 2.19 3khpA1 GLU 248 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 3khpA1 GLU 248 HG2 0.07 0.03 -0.01 -0.04 2.34 2.39 3khpA1 GLU 248 HG3 0.14 0.07 -0.05 -0.04 2.34 2.46 3khpA1 THR 249 H 0.02 0.16 0.21 -0.55 8.28 8.13 3khpA1 THR 249 HA 0.00 0.13 0.84 -0.75 4.39 4.61 3khpA1 THR 249 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 3khpA1 THR 249 HG23 -0.01 -0.01 -0.34 -0.04 1.22 0.82 3khpA1 LEU 250 H -0.01 0.75 0.31 -0.55 8.37 8.87 3khpA1 LEU 250 HA 0.01 0.21 0.84 -0.75 4.35 4.66 3khpA1 LEU 250 HB2 -0.02 0.08 0.18 -0.04 1.64 1.85 3khpA1 LEU 250 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 3khpA1 LEU 250 HG 0.00 0.03 -0.25 -0.04 1.64 1.38 3khpA1 LEU 250 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 3khpA1 LEU 250 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 3khpA1 SER 251 H 0.01 0.74 0.39 -0.55 8.46 9.04 3khpA1 SER 251 HA -0.02 0.18 0.86 -0.75 4.49 4.75 3khpA1 SER 251 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 3khpA1 SER 251 HB3 -0.02 -0.02 -0.16 -0.04 3.93 3.69 3khpA1 THR 252 H -0.03 0.74 0.28 -0.55 8.28 8.72 3khpA1 THR 252 HA 0.07 0.27 1.04 -0.75 4.39 5.02 3khpA1 THR 252 HB -0.08 -0.01 0.22 -0.04 4.32 4.40 3khpA1 THR 252 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.93 3khpA1 VAL 253 H 0.10 0.67 0.44 -0.55 8.24 8.89 3khpA1 VAL 253 HA -0.19 0.22 1.04 -0.75 4.13 4.45 3khpA1 VAL 253 HB -0.53 0.03 0.03 -0.04 2.12 1.61 3khpA1 VAL 253 HG13 -0.11 -0.01 -0.06 -0.04 0.97 0.75 3khpA1 VAL 253 HG23 0.19 -0.02 0.11 -0.04 0.95 1.20 3khpA1 ILE 254 H -0.38 0.59 0.42 -0.55 8.25 8.33 3khpA1 ILE 254 HA 0.22 0.31 1.00 -0.75 4.18 4.96 3khpA1 ILE 254 HB -0.12 -0.06 0.02 -0.04 1.89 1.69 3khpA1 ILE 254 HG12 -0.02 0.04 -0.34 -0.04 1.49 1.12 3khpA1 ILE 254 HG13 -0.08 0.01 -0.51 -0.04 1.21 0.60 3khpA1 ILE 254 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 3khpA1 ILE 254 HD13 -0.15 -0.01 -0.21 -0.04 0.88 0.47 3khpA1 TRP 255 H 0.44 0.71 0.34 -0.55 7.97 8.91 3khpA1 TRP 255 HA 0.06 -0.02 0.94 -0.75 4.62 4.84 3khpA1 TRP 255 HB2 0.05 -0.00 0.16 -0.04 3.23 3.40 3khpA1 TRP 255 HB3 0.05 0.09 -0.04 -0.04 3.23 3.28 3khpA1 TRP 255 HD1 0.08 0.02 -0.12 -0.04 7.22 7.15 3khpA1 TRP 255 HE1 0.11 0.33 -0.46 -0.04 10.20 10.13 3khpA1 TRP 255 HE3 0.28 0.14 -0.21 -0.04 7.59 7.76 3khpA1 TRP 255 HZ2 0.08 0.05 -0.05 -0.04 7.44 7.48 3khpA1 TRP 255 HZ3 0.25 -0.06 -0.12 -0.04 7.13 7.16 3khpA1 TRP 255 HH2 0.01 -0.03 -0.07 -0.04 7.19 7.05 3khpA1 ARG 256 H 0.12 0.12 0.12 -0.55 8.46 8.27 3khpA1 ARG 256 HA 0.16 0.00 0.81 -0.75 4.34 4.56 3khpA1 ARG 256 HB2 0.09 0.00 0.15 -0.04 1.90 2.10 3khpA1 ARG 256 HB3 0.12 0.00 -0.02 -0.04 1.80 1.86 3khpA1 ARG 256 HG2 0.12 0.00 -0.01 -0.04 1.67 1.74 3khpA1 ARG 256 HG3 0.04 0.00 -0.03 -0.04 1.67 1.63 3khpA1 ARG 256 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 3khpA1 ARG 256 HD3 0.10 -0.01 -0.01 -0.04 3.22 3.25 3khpA1 THR 257 H 0.12 0.51 0.36 -0.55 8.28 8.73 3khpA1 THR 257 HA 0.08 0.22 0.97 -0.75 4.39 4.90 3khpA1 THR 257 HB 0.00 -0.01 -0.00 -0.04 4.32 4.27 3khpA1 THR 257 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 3khpA1 GLU 258 H 0.06 0.35 0.20 -0.55 8.60 8.67 3khpA1 GLU 258 HA 0.01 0.13 0.75 -0.75 4.29 4.44 3khpA1 GLU 258 HB2 0.00 0.08 -0.32 -0.04 2.09 1.81 3khpA1 GLU 258 HB3 0.00 -0.06 -0.10 -0.04 1.99 1.79 3khpA1 GLU 258 HG2 -0.02 0.17 -0.17 -0.04 2.34 2.28 3khpA1 GLU 258 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3khpA1 PRO 259 HA -0.05 -0.04 0.41 -0.51 4.44 4.25 3khpA1 PRO 259 HB2 -0.05 0.05 0.11 -0.04 2.28 2.34 3khpA1 PRO 259 HB3 -0.04 0.01 0.14 -0.04 2.02 2.09 3khpA1 PRO 259 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 3khpA1 PRO 259 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 3khpA1 PRO 259 HD2 -0.01 0.11 0.18 -0.04 3.68 3.91 3khpA1 PRO 259 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 3khpA1 GLY 260 H -0.33 0.05 0.26 -0.55 8.43 7.86 3khpA1 GLY 260 HA2 -1.06 0.11 0.44 -0.51 4.01 2.99 3khpA1 GLY 260 HA3 -0.33 0.06 0.54 -0.51 4.01 3.78 3khpA1 ARG 261 H -0.05 0.46 0.11 -0.55 8.46 8.43 3khpA1 ARG 261 HA 0.09 0.35 1.22 -0.75 4.34 5.25 3khpA1 ARG 261 HB2 0.02 -0.12 0.05 -0.04 1.90 1.81 3khpA1 ARG 261 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 3khpA1 ARG 261 HG2 -0.05 0.04 -0.47 -0.04 1.67 1.15 3khpA1 ARG 261 HG3 -0.02 -0.05 -0.11 -0.04 1.67 1.45 3khpA1 ARG 261 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 3khpA1 ARG 261 HD3 0.01 0.07 0.09 -0.04 3.22 3.34 3khpA1 ALA 262 H 0.16 0.65 0.47 -0.55 8.40 9.14 3khpA1 ALA 262 HA 0.14 0.03 0.88 -0.75 4.34 4.64 3khpA1 ALA 262 HB3 0.15 -0.00 -0.07 -0.04 1.41 1.45 3khpA1 VAL 263 H 0.19 0.52 0.41 -0.55 8.24 8.82 3khpA1 VAL 263 HA 0.06 0.27 0.96 -0.75 4.13 4.66 3khpA1 VAL 263 HB -0.88 0.06 0.13 -0.04 2.12 1.38 3khpA1 VAL 263 HG13 -0.29 0.01 -0.07 -0.04 0.97 0.58 3khpA1 VAL 263 HG23 -0.35 0.01 0.04 -0.04 0.95 0.61 3khpA1 PHE 264 H 0.04 0.54 0.24 -0.55 8.34 8.61 3khpA1 PHE 264 HA 0.69 0.20 0.78 -0.75 4.62 5.53 3khpA1 PHE 264 HB2 0.14 0.14 0.02 -0.04 3.15 3.41 3khpA1 PHE 264 HB3 0.14 -0.04 -0.37 -0.04 3.06 2.75 3khpA1 PHE 264 HD2 0.06 0.01 -0.49 -0.04 7.28 6.82 3khpA1 PHE 264 HE2 -0.00 0.01 -0.17 -0.04 7.38 7.18 3khpA1 PHE 264 HZ -0.03 0.02 -0.19 -0.04 7.32 7.07 3khpA1 ARG 265 H 0.51 0.56 0.41 -0.55 8.46 9.38 3khpA1 ARG 265 HA 0.00 0.15 0.61 -0.75 4.34 4.35 3khpA1 ARG 265 HB2 0.17 -0.06 0.10 -0.04 1.90 2.07 3khpA1 ARG 265 HB3 0.03 0.11 0.18 -0.04 1.80 2.08 3khpA1 ARG 265 HG2 -0.16 -0.06 0.27 -0.04 1.67 1.68 3khpA1 ARG 265 HG3 -0.19 -0.03 -0.17 -0.04 1.67 1.24 3khpA1 ARG 265 HD2 -0.09 0.01 0.03 -0.04 3.22 3.13 3khpA1 ARG 265 HD3 -0.31 -0.05 0.07 -0.04 3.22 2.89 3khpA1 THR 266 H 0.10 0.47 0.36 -0.55 8.28 8.66 3khpA1 THR 266 HA 0.10 0.35 0.89 -0.75 4.39 4.98 3khpA1 THR 266 HB 0.10 -0.09 0.10 -0.04 4.32 4.39 3khpA1 THR 266 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 3khpA1 GLU 267 H 0.04 0.54 0.33 -0.55 8.60 8.96 3khpA1 GLU 267 HA 0.03 0.14 1.11 -0.75 4.29 4.81 3khpA1 GLU 267 HB2 0.02 -0.07 -0.21 -0.04 2.09 1.79 3khpA1 GLU 267 HB3 0.02 0.07 -0.19 -0.04 1.99 1.85 3khpA1 GLU 267 HG2 0.03 0.02 -0.27 -0.04 2.34 2.07 3khpA1 GLU 267 HG3 0.05 -0.00 -0.29 -0.04 2.34 2.06 3khpA1 VAL 268 H 0.03 0.61 0.28 -0.55 8.24 8.60 3khpA1 VAL 268 HA 0.02 0.27 1.11 -0.75 4.13 4.78 3khpA1 VAL 268 HB 0.04 -0.02 0.20 -0.04 2.12 2.30 3khpA1 VAL 268 HG13 0.04 0.06 -0.03 -0.04 0.97 1.00 3khpA1 VAL 268 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 3khpA1 ALA 269 H 0.01 0.14 0.11 -0.55 8.40 8.12 3khpA1 ALA 269 HA 0.01 -0.06 0.29 -0.75 4.34 3.83 3khpA1 ALA 269 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3khpA1 GLY 270 H 0.01 0.00 -0.43 -0.55 8.43 7.47 3khpA1 GLY 270 HA2 0.02 0.12 0.25 -0.51 4.01 3.89 3khpA1 GLY 270 HA3 0.01 0.31 0.34 -0.51 4.01 4.16 3khpA1 GLU 275 HA 0.01 -0.10 0.26 -0.75 4.29 3.71 3khpA1 ALA 276 H 0.01 0.06 0.06 -0.55 8.40 7.98 3khpA1 ALA 276 HA 0.02 0.12 0.33 -0.75 4.34 4.05 3khpA1 ALA 276 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.27 3khpA1 ARG 277 H 0.03 0.52 0.22 -0.55 8.46 8.67 3khpA1 ARG 277 HA 0.02 0.12 0.73 -0.75 4.34 4.47 3khpA1 ARG 277 HB2 0.04 0.06 0.09 -0.04 1.90 2.06 3khpA1 ARG 277 HB3 0.04 -0.09 0.20 -0.04 1.80 1.91 3khpA1 ARG 277 HG2 0.03 0.10 -0.16 -0.04 1.67 1.60 3khpA1 ARG 277 HG3 0.05 0.01 0.02 -0.04 1.67 1.70 3khpA1 ARG 277 HD2 0.04 -0.02 -0.12 -0.04 3.22 3.08 3khpA1 ARG 277 HD3 0.07 0.02 -0.03 -0.04 3.22 3.24 3khpA1 VAL 278 H 0.01 0.19 0.11 -0.55 8.24 8.00 3khpA1 VAL 278 HA 0.01 0.08 0.76 -0.75 4.13 4.23 3khpA1 VAL 278 HB -0.01 0.00 0.11 -0.04 2.12 2.18 3khpA1 VAL 278 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 3khpA1 VAL 278 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 3khpA1 VAL 279 H 0.02 0.55 0.47 -0.55 8.24 8.72 3khpA1 VAL 279 HA 0.02 0.08 1.06 -0.75 4.13 4.54 3khpA1 VAL 279 HB 0.03 0.06 0.01 -0.04 2.12 2.18 3khpA1 VAL 279 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 3khpA1 VAL 279 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.72 3khpA1 LEU 280 H 0.02 0.46 0.37 -0.55 8.37 8.67 3khpA1 LEU 280 HA -0.10 0.37 0.90 -0.75 4.35 4.76 3khpA1 LEU 280 HB2 0.09 -0.21 0.15 -0.04 1.64 1.63 3khpA1 LEU 280 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.62 3khpA1 LEU 280 HG 0.07 -0.06 -0.22 -0.04 1.64 1.38 3khpA1 LEU 280 HD13 0.20 -0.00 -0.18 -0.04 0.93 0.91 3khpA1 LEU 280 HD23 -0.19 0.05 -0.10 -0.04 0.89 0.60 3khpA1 ASP 281 H -0.13 0.66 0.35 -0.55 8.40 8.74 3khpA1 ASP 281 HA -0.11 0.14 1.01 -0.75 4.63 4.92 3khpA1 ASP 281 HB2 -0.06 -0.01 -0.14 -0.04 2.71 2.46 3khpA1 ASP 281 HB3 -0.06 0.06 -0.02 -0.04 2.70 2.64 3khpA1 ASP 282 H -0.01 0.15 0.22 -0.55 8.40 8.22 3khpA1 ASP 282 HA 0.24 0.09 0.37 -0.75 4.63 4.57 3khpA1 ASP 282 HB2 -0.04 0.03 -0.08 -0.04 2.71 2.59 3khpA1 ASP 282 HB3 -0.00 0.05 0.20 -0.04 2.70 2.91 3khpA1 GLY 283 H -0.20 0.33 -0.02 -0.55 8.43 7.99 3khpA1 GLY 283 HA2 -0.54 0.39 0.70 -0.51 4.01 4.05 3khpA1 GLY 283 HA3 -2.06 -0.06 0.32 -0.51 4.01 1.69 3khpA1 ALA 284 H 0.08 0.50 0.45 -0.55 8.40 8.88 3khpA1 ALA 284 HA 0.05 0.22 1.03 -0.75 4.34 4.89 3khpA1 ALA 284 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 3khpA1 VAL 285 H 0.13 0.66 0.41 -0.55 8.24 8.89 3khpA1 VAL 285 HA 0.12 0.32 1.19 -0.75 4.13 5.00 3khpA1 VAL 285 HB 0.14 -0.11 -0.08 -0.04 2.12 2.03 3khpA1 VAL 285 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 3khpA1 VAL 285 HG23 0.14 0.00 -0.34 -0.04 0.95 0.71 3khpA1 GLU 286 H 0.08 0.49 0.39 -0.55 8.60 9.02 3khpA1 GLU 286 HA 0.08 0.39 1.14 -0.75 4.29 5.14 3khpA1 GLU 286 HB2 0.02 -0.14 0.21 -0.04 2.09 2.14 3khpA1 GLU 286 HB3 -0.00 0.07 0.15 -0.04 1.99 2.18 3khpA1 GLU 286 HG2 0.01 0.09 0.08 -0.04 2.34 2.48 3khpA1 GLU 286 HG3 0.04 -0.09 -0.23 -0.04 2.34 2.02 3khpA1 TYR 287 H -0.12 0.70 0.33 -0.55 8.29 8.65 3khpA1 TYR 287 HA -0.01 0.06 0.82 -0.75 4.56 4.68 3khpA1 TYR 287 HB2 -0.01 0.27 0.06 -0.04 3.06 3.34 3khpA1 TYR 287 HB3 -0.02 -0.07 -0.29 -0.04 2.98 2.57 3khpA1 TYR 287 HD2 -0.00 0.15 -0.43 -0.04 7.15 6.83 3khpA1 TYR 287 HE2 0.01 0.02 -0.25 -0.04 6.85 6.59 3khpA1 VAL 288 H 0.10 0.66 0.32 -0.55 8.24 8.77 3khpA1 VAL 288 HA -0.08 0.05 0.84 -0.75 4.13 4.18 3khpA1 VAL 288 HB 0.04 0.05 0.24 -0.04 2.12 2.41 3khpA1 VAL 288 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.77 3khpA1 VAL 288 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 3khpA1 ALA 289 H -0.09 0.12 0.09 -0.55 8.40 7.96 3khpA1 ALA 289 HA 0.13 0.21 0.40 -0.75 4.34 4.33 3khpA1 ALA 289 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45