============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 4 0.840 50.034 82.759 16.591 -99.200 -91.000 TRP 13 1.040 60.197 82.898 2.296 -99.200 -91.000 TRP6 13 1.020 59.039 84.425 0.922 -99.200 -91.000 TYR 47 0.840 48.953 90.233 -1.591 -99.200 -91.000 PHE 53 1.000 50.025 86.756 2.232 -99.200 -91.000 PHE 60 1.000 57.219 93.431 4.389 -99.200 -91.000 PHE 75 1.000 44.422 87.092 -0.207 -99.200 -91.000 HIS 76 0.900 37.578 91.267 -1.086 -99.200 -91.000 TYR 78 0.840 34.037 89.405 -3.279 -99.200 -91.000 HIS 81 0.900 40.367 83.460 -1.099 -99.200 -91.000 PHE 88 1.000 48.451 82.510 6.550 -99.200 -91.000 PHE 93 1.000 49.398 93.295 7.638 -99.200 -91.000 TYR 114 0.840 27.674 108.030 5.974 -99.200 -91.000 PHE 119 1.000 38.213 109.510 2.433 -99.200 -91.000 HIS 125 0.900 33.110 94.215 13.000 -99.200 -91.000 PHE 149 1.000 34.675 80.676 24.415 -99.200 -91.000 TYR 156 0.840 36.299 98.749 13.693 -99.200 -91.000 TYR 163 0.840 46.219 109.360 17.440 -99.200 -91.000 TYR 175 0.840 31.581 121.442 7.069 -99.200 -91.000 HIS 178 0.900 29.628 111.651 6.553 -99.200 -91.000 TYR 182 0.840 32.281 97.609 6.295 -99.200 -91.000 PHE 190 1.000 27.030 95.900 -5.535 -99.200 -91.000 HIS 220 0.900 42.275 85.468 18.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khsA1 MET 1 HA 0.02 -0.12 0.21 -0.75 4.52 3.87 3khsA1 MET 1 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 3khsA1 MET 1 HB3 -0.01 -0.00 0.04 -0.04 2.03 2.02 3khsA1 MET 1 HG2 0.00 0.01 -0.18 -0.04 2.63 2.42 3khsA1 MET 1 HG3 0.02 -0.09 -0.10 -0.04 2.56 2.35 3khsA1 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.06 3khsA1 THR 2 H 0.04 0.04 0.09 -0.55 8.28 7.90 3khsA1 THR 2 HA 0.02 0.22 0.56 -0.75 4.39 4.44 3khsA1 THR 2 HB 0.06 0.00 0.13 -0.04 4.32 4.47 3khsA1 THR 2 HG23 0.03 0.04 -0.00 -0.04 1.22 1.24 3khsA1 ASP 3 H 0.04 0.23 0.15 -0.55 8.40 8.28 3khsA1 ASP 3 HA 0.04 0.12 0.35 -0.75 4.63 4.39 3khsA1 ASP 3 HB2 0.10 -0.00 0.11 -0.04 2.71 2.88 3khsA1 ASP 3 HB3 0.18 0.07 0.00 -0.04 2.70 2.91 3khsA1 TYR 4 H 0.22 0.09 -0.18 -0.55 8.29 7.88 3khsA1 TYR 4 HA 0.08 0.13 0.36 -0.75 4.56 4.38 3khsA1 TYR 4 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 3khsA1 TYR 4 HB3 0.04 -0.06 -0.00 -0.04 2.98 2.92 3khsA1 TYR 4 HD2 0.04 -0.05 -0.03 -0.04 7.15 7.06 3khsA1 TYR 4 HE2 0.02 0.06 -0.03 -0.04 6.85 6.86 3khsA1 ASP 5 H 0.13 0.03 -0.37 -0.55 8.40 7.65 3khsA1 ASP 5 HA -0.02 0.07 0.40 -0.75 4.63 4.32 3khsA1 ASP 5 HB2 0.05 0.15 0.09 -0.04 2.71 2.95 3khsA1 ASP 5 HB3 0.03 0.05 -0.06 -0.04 2.70 2.67 3khsA1 LEU 6 H 0.08 0.52 -0.16 -0.55 8.37 8.27 3khsA1 LEU 6 HA 0.07 0.02 0.41 -0.75 4.35 4.09 3khsA1 LEU 6 HB2 0.07 0.07 0.08 -0.04 1.64 1.82 3khsA1 LEU 6 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.60 3khsA1 LEU 6 HG -0.03 0.09 -0.17 -0.04 1.64 1.49 3khsA1 LEU 6 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 3khsA1 LEU 6 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.73 3khsA1 ALA 7 H 0.20 0.53 -0.25 -0.55 8.40 8.34 3khsA1 ALA 7 HA -0.02 0.02 0.36 -0.75 4.34 3.95 3khsA1 ALA 7 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.24 3khsA1 LYS 8 H -0.11 0.53 -0.14 -0.55 8.42 8.15 3khsA1 LYS 8 HA -0.08 0.08 0.41 -0.75 4.32 3.97 3khsA1 LYS 8 HB2 -0.10 0.11 0.19 -0.04 1.87 2.02 3khsA1 LYS 8 HB3 -0.07 -0.04 -0.00 -0.04 1.79 1.64 3khsA1 LYS 8 HG2 -0.20 0.04 0.06 -0.04 1.46 1.33 3khsA1 LYS 8 HG3 -0.51 0.05 0.07 -0.04 1.46 1.03 3khsA1 LYS 8 HD2 -0.23 -0.07 -0.05 -0.04 1.69 1.30 3khsA1 LYS 8 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.51 3khsA1 LYS 8 HE2 -0.09 0.04 -0.01 -0.04 2.99 2.88 3khsA1 LYS 8 HE3 -0.70 0.04 -0.03 -0.04 2.99 2.25 3khsA1 GLU 9 H 0.04 0.38 -0.31 -0.55 8.60 8.16 3khsA1 GLU 9 HA 0.06 0.01 0.39 -0.75 4.29 4.00 3khsA1 GLU 9 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 3khsA1 GLU 9 HB3 0.07 0.15 0.16 -0.04 1.99 2.32 3khsA1 GLU 9 HG2 0.04 0.02 -0.22 -0.04 2.34 2.14 3khsA1 GLU 9 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.30 3khsA1 THR 10 H 0.15 0.66 -0.08 -0.55 8.28 8.47 3khsA1 THR 10 HA 0.17 -0.02 0.36 -0.75 4.39 4.15 3khsA1 THR 10 HB 0.18 0.05 0.12 -0.04 4.32 4.62 3khsA1 THR 10 HG23 0.32 -0.04 -0.07 -0.04 1.22 1.39 3khsA1 ALA 11 H 0.10 0.61 -0.33 -0.55 8.40 8.23 3khsA1 ALA 11 HA 0.15 -0.02 0.34 -0.75 4.34 4.05 3khsA1 ALA 11 HB3 0.05 0.05 -0.04 -0.04 1.41 1.43 3khsA1 ALA 12 H 0.08 0.77 0.01 -0.55 8.40 8.71 3khsA1 ALA 12 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 3khsA1 ALA 12 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 3khsA1 TRP 13 H 0.30 0.51 -0.38 -0.55 7.97 7.85 3khsA1 TRP 13 HA -0.01 -0.00 0.46 -0.75 4.62 4.31 3khsA1 TRP 13 HB2 0.01 -0.04 0.07 -0.04 3.23 3.24 3khsA1 TRP 13 HB3 0.02 0.17 0.13 -0.04 3.23 3.52 3khsA1 TRP 13 HD1 -0.00 -0.04 0.03 -0.04 7.22 7.17 3khsA1 TRP 13 HE1 -0.00 -0.05 0.02 -0.04 10.20 10.12 3khsA1 TRP 13 HE3 0.00 0.12 -0.13 -0.04 7.59 7.53 3khsA1 TRP 13 HZ2 -0.01 -0.06 0.01 -0.04 7.44 7.34 3khsA1 TRP 13 HZ3 -0.03 -0.06 -0.09 -0.04 7.13 6.91 3khsA1 TRP 13 HH2 -0.01 -0.08 -0.13 -0.04 7.19 6.93 3khsA1 LEU 14 H 0.22 0.49 -0.11 -0.55 8.37 8.42 3khsA1 LEU 14 HA -0.33 -0.00 0.48 -0.75 4.35 3.74 3khsA1 LEU 14 HB2 0.06 0.14 0.13 -0.04 1.64 1.93 3khsA1 LEU 14 HB3 -0.08 -0.09 -0.00 -0.04 1.64 1.43 3khsA1 LEU 14 HG 0.36 0.40 0.08 -0.04 1.64 2.44 3khsA1 LEU 14 HD13 0.32 -0.04 -0.10 -0.04 0.93 1.07 3khsA1 LEU 14 HD23 0.35 -0.04 -0.04 -0.04 0.89 1.12 3khsA1 ASN 15 H -0.04 0.75 -0.03 -0.55 8.53 8.66 3khsA1 ASN 15 HA -0.18 0.01 0.24 -0.75 4.76 4.08 3khsA1 ASN 15 HB2 -0.03 0.10 0.05 -0.04 2.88 2.96 3khsA1 ASN 15 HB3 -0.06 0.02 -0.02 -0.04 2.79 2.69 3khsA1 ASN 15 HD21 -0.05 -0.02 -0.07 -0.04 7.03 6.85 3khsA1 ASN 15 HD22 -0.06 0.00 -0.08 -0.04 7.74 7.56 3khsA1 LYS 16 H -0.22 0.29 -0.61 -0.55 8.42 7.33 3khsA1 LYS 16 HA -0.14 -0.01 0.34 -0.75 4.32 3.75 3khsA1 LYS 16 HB2 -0.42 0.15 0.06 -0.04 1.87 1.62 3khsA1 LYS 16 HB3 -0.21 -0.11 0.04 -0.04 1.79 1.47 3khsA1 LYS 16 HG2 -0.09 -0.08 0.06 -0.04 1.46 1.31 3khsA1 LYS 16 HG3 -0.14 0.23 0.17 -0.04 1.46 1.67 3khsA1 LYS 16 HD2 -0.29 0.03 0.06 -0.04 1.69 1.46 3khsA1 LYS 16 HD3 -0.08 -0.09 0.03 -0.04 1.68 1.50 3khsA1 LYS 16 HE2 0.17 0.01 0.02 -0.04 2.99 3.15 3khsA1 LYS 16 HE3 0.16 -0.07 0.01 -0.04 2.99 3.04 3khsA1 GLN 17 H -0.36 0.51 -0.40 -0.55 8.47 7.67 3khsA1 GLN 17 HA -0.22 0.10 0.69 -0.75 4.36 4.18 3khsA1 GLN 17 HB2 -0.41 0.09 0.08 -0.04 2.15 1.87 3khsA1 GLN 17 HB3 -0.27 -0.10 0.15 -0.04 2.02 1.76 3khsA1 GLN 17 HG2 -0.33 -0.04 -0.11 -0.04 2.40 1.88 3khsA1 GLN 17 HG3 -0.53 0.06 -0.03 -0.04 2.39 1.85 3khsA1 GLN 17 HE21 -1.01 -0.07 -0.00 -0.04 6.97 5.85 3khsA1 GLN 17 HE22 -1.34 0.15 0.04 -0.04 7.69 6.50 3khsA1 LEU 18 H -0.21 0.65 -0.34 -0.55 8.37 7.93 3khsA1 LEU 18 HA -0.19 0.12 1.07 -0.75 4.35 4.60 3khsA1 LEU 18 HB2 -0.17 0.06 -0.06 -0.04 1.64 1.43 3khsA1 LEU 18 HB3 -0.14 0.01 -0.16 -0.04 1.64 1.31 3khsA1 LEU 18 HG -0.52 0.14 -0.30 -0.04 1.64 0.92 3khsA1 LEU 18 HD13 -0.31 0.00 -0.12 -0.04 0.93 0.46 3khsA1 LEU 18 HD23 -0.77 0.03 -0.12 -0.04 0.89 -0.01 3khsA1 GLN 19 H -0.08 0.10 0.15 -0.55 8.47 8.09 3khsA1 GLN 19 HA -0.06 0.14 0.59 -0.75 4.36 4.28 3khsA1 GLN 19 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.12 3khsA1 GLN 19 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 3khsA1 GLN 19 HG2 -0.06 0.04 -0.05 -0.04 2.40 2.29 3khsA1 GLN 19 HG3 -0.05 0.04 0.06 -0.04 2.39 2.40 3khsA1 GLN 19 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.85 3khsA1 GLN 19 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.61 3khsA1 ILE 20 H -0.03 0.09 0.06 -0.55 8.25 7.82 3khsA1 ILE 20 HA -0.02 0.17 0.87 -0.75 4.18 4.45 3khsA1 ILE 20 HB 0.00 -0.05 0.02 -0.04 1.89 1.82 3khsA1 ILE 20 HG12 -0.01 0.09 -0.10 -0.04 1.49 1.42 3khsA1 ILE 20 HG13 -0.02 -0.15 -0.36 -0.04 1.21 0.65 3khsA1 ILE 20 HG23 -0.00 0.07 -0.09 -0.04 0.93 0.87 3khsA1 ILE 20 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 3khsA1 ARG 21 H -0.01 0.11 0.06 -0.55 8.46 8.07 3khsA1 ARG 21 HA 0.02 0.08 0.42 -0.75 4.34 4.11 3khsA1 ARG 21 HB2 0.00 -0.08 0.07 -0.04 1.90 1.85 3khsA1 ARG 21 HB3 0.01 0.36 0.08 -0.04 1.80 2.21 3khsA1 ARG 21 HG2 -0.01 0.05 0.00 -0.04 1.67 1.67 3khsA1 ARG 21 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 3khsA1 ARG 21 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 3khsA1 ARG 21 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.13 3khsA1 PRO 22 HA 0.00 -0.00 0.18 -0.51 4.44 4.11 3khsA1 PRO 22 HB2 -0.12 -0.01 -0.18 -0.04 2.28 1.92 3khsA1 PRO 22 HB3 -0.11 -0.07 -0.31 -0.04 2.02 1.49 3khsA1 PRO 22 HG2 0.20 -0.03 -0.04 -0.04 2.03 2.12 3khsA1 PRO 22 HG3 0.35 0.06 -0.05 -0.04 2.03 2.35 3khsA1 PRO 22 HD2 0.07 0.21 0.12 -0.04 3.68 4.05 3khsA1 PRO 22 HD3 0.12 0.09 0.20 -0.04 3.65 4.03 3khsA1 VAL 23 H -0.03 0.52 0.35 -0.55 8.24 8.53 3khsA1 VAL 23 HA -0.01 0.35 0.87 -0.75 4.13 4.59 3khsA1 VAL 23 HB -0.00 0.06 0.03 -0.04 2.12 2.17 3khsA1 VAL 23 HG13 -0.01 0.02 0.03 -0.04 0.97 0.97 3khsA1 VAL 23 HG23 0.00 -0.01 0.11 -0.04 0.95 1.02 3khsA1 LEU 24 H -0.05 0.34 0.36 -0.55 8.37 8.47 3khsA1 LEU 24 HA -0.01 0.17 1.12 -0.75 4.35 4.88 3khsA1 LEU 24 HB2 -0.00 0.00 -0.04 -0.04 1.64 1.56 3khsA1 LEU 24 HB3 -0.02 0.00 0.05 -0.04 1.64 1.63 3khsA1 LEU 24 HG 0.02 0.08 0.03 -0.04 1.64 1.72 3khsA1 LEU 24 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3khsA1 LEU 24 HD23 -0.01 -0.02 -0.44 -0.04 0.89 0.37 3khsA1 GLY 25 H 0.02 0.87 0.48 -0.55 8.43 9.25 3khsA1 GLY 25 HA2 -0.26 0.30 1.13 -0.51 4.01 4.67 3khsA1 GLY 25 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 3khsA1 ILE 26 H 0.11 0.52 0.44 -0.55 8.25 8.77 3khsA1 ILE 26 HA 0.10 0.30 1.05 -0.75 4.18 4.88 3khsA1 ILE 26 HB 0.02 -0.04 0.13 -0.04 1.89 1.95 3khsA1 ILE 26 HG12 0.02 0.04 -0.10 -0.04 1.49 1.42 3khsA1 ILE 26 HG13 0.00 -0.03 -0.61 -0.04 1.21 0.53 3khsA1 ILE 26 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3khsA1 ILE 26 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 3khsA1 VAL 27 H 0.06 0.62 0.35 -0.55 8.24 8.72 3khsA1 VAL 27 HA 0.08 0.17 1.05 -0.75 4.13 4.67 3khsA1 VAL 27 HB -0.03 -0.13 0.18 -0.04 2.12 2.10 3khsA1 VAL 27 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.79 3khsA1 VAL 27 HG23 -0.10 0.02 -0.17 -0.04 0.95 0.66 3khsA1 CYS 28 H 0.05 0.76 0.29 -0.55 8.50 9.04 3khsA1 CYS 28 HA 0.01 0.07 0.78 -0.75 4.58 4.68 3khsA1 CYS 28 HB2 0.03 -0.12 0.24 -0.04 2.97 3.09 3khsA1 CYS 28 HB3 0.02 -0.05 -0.32 -0.04 2.97 2.58 3khsA1 GLY 29 H 0.01 0.09 -0.02 -0.55 8.43 7.97 3khsA1 GLY 29 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 3khsA1 GLY 29 HA3 0.04 -0.05 0.16 -0.51 4.01 3.64 3khsA1 SER 30 H 0.10 0.02 0.14 -0.55 8.46 8.18 3khsA1 SER 30 HA 0.07 0.08 0.49 -0.75 4.49 4.39 3khsA1 SER 30 HB2 0.10 -0.07 0.21 -0.04 3.95 4.14 3khsA1 SER 30 HB3 0.07 0.08 0.02 -0.04 3.93 4.06 3khsA1 GLY 31 H 0.05 0.19 0.20 -0.55 8.43 8.32 3khsA1 GLY 31 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 3khsA1 GLY 31 HA3 0.05 0.11 0.42 -0.51 4.01 4.08 3khsA1 LEU 32 H 0.04 0.42 -0.58 -0.55 8.37 7.70 3khsA1 LEU 32 HA 0.03 0.22 0.78 -0.75 4.35 4.63 3khsA1 LEU 32 HB2 0.02 -0.07 -0.13 -0.04 1.64 1.41 3khsA1 LEU 32 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 3khsA1 LEU 32 HG 0.04 0.19 -0.61 -0.04 1.64 1.22 3khsA1 LEU 32 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 3khsA1 LEU 32 HD23 0.04 0.06 -0.29 -0.04 0.89 0.66 3khsA1 GLY 33 H 0.03 0.08 -0.33 -0.55 8.43 7.66 3khsA1 GLY 33 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 3khsA1 GLY 33 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 3khsA1 LYS 34 H 0.02 0.13 -0.18 -0.55 8.42 7.83 3khsA1 LYS 34 HA 0.01 0.04 0.27 -0.75 4.32 3.89 3khsA1 LYS 34 HB2 0.02 0.02 -0.08 -0.04 1.87 1.80 3khsA1 LYS 34 HB3 0.02 0.07 -0.07 -0.04 1.79 1.77 3khsA1 LYS 34 HG2 0.02 -0.07 0.01 -0.04 1.46 1.38 3khsA1 LYS 34 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 3khsA1 LYS 34 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 3khsA1 LYS 34 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3khsA1 LYS 34 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 3khsA1 LYS 34 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3khsA1 ILE 35 H 0.01 0.25 -0.74 -0.55 8.25 7.23 3khsA1 ILE 35 HA 0.01 0.02 0.27 -0.75 4.18 3.72 3khsA1 ILE 35 HB 0.01 0.05 -0.02 -0.04 1.89 1.90 3khsA1 ILE 35 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 3khsA1 ILE 35 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 3khsA1 ILE 35 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 3khsA1 ILE 35 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 3khsA1 GLY 36 H 0.01 0.75 -0.20 -0.55 8.43 8.44 3khsA1 GLY 36 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 3khsA1 GLY 36 HA3 -0.00 0.03 0.21 -0.51 4.01 3.74 3khsA1 ASP 37 H 0.00 0.38 -0.20 -0.55 8.40 8.04 3khsA1 ASP 37 HA 0.00 0.04 0.33 -0.75 4.63 4.25 3khsA1 ASP 37 HB2 0.01 0.08 -0.03 -0.04 2.71 2.73 3khsA1 ASP 37 HB3 0.00 -0.03 0.06 -0.04 2.70 2.69 3khsA1 SER 38 H 0.00 0.30 -0.75 -0.55 8.46 7.47 3khsA1 SER 38 HA 0.00 -0.00 0.35 -0.75 4.49 4.09 3khsA1 SER 38 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 3khsA1 SER 38 HB3 -0.00 0.11 -0.00 -0.04 3.93 3.99 3khsA1 LEU 39 H -0.00 0.48 -0.39 -0.55 8.37 7.91 3khsA1 LEU 39 HA -0.01 0.21 0.53 -0.75 4.35 4.33 3khsA1 LEU 39 HB2 -0.01 0.08 -0.05 -0.04 1.64 1.62 3khsA1 LEU 39 HB3 -0.00 -0.05 -0.30 -0.04 1.64 1.24 3khsA1 LEU 39 HG -0.02 0.02 -0.35 -0.04 1.64 1.25 3khsA1 LEU 39 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 3khsA1 LEU 39 HD23 -0.05 -0.04 -0.32 -0.04 0.89 0.43 3khsA1 GLU 40 H -0.00 0.72 0.36 -0.55 8.60 9.13 3khsA1 GLU 40 HA 0.00 0.11 0.74 -0.75 4.29 4.39 3khsA1 GLU 40 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.06 3khsA1 GLU 40 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.96 3khsA1 GLU 40 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.26 3khsA1 GLU 40 HG3 -0.00 0.25 0.08 -0.04 2.34 2.63 3khsA1 THR 41 H 0.00 0.13 0.18 -0.55 8.28 8.04 3khsA1 THR 41 HA -0.00 0.01 0.36 -0.75 4.39 4.00 3khsA1 THR 41 HB 0.00 0.12 0.13 -0.04 4.32 4.53 3khsA1 THR 41 HG23 -0.01 0.00 0.09 -0.04 1.22 1.26 3khsA1 SER 42 H 0.01 0.01 -0.10 -0.55 8.46 7.83 3khsA1 SER 42 HA 0.03 0.48 0.87 -0.75 4.49 5.12 3khsA1 SER 42 HB2 0.03 0.01 -0.17 -0.04 3.95 3.78 3khsA1 SER 42 HB3 0.01 0.06 -0.30 -0.04 3.93 3.66 3khsA1 ILE 43 H 0.08 0.65 0.44 -0.55 8.25 8.86 3khsA1 ILE 43 HA -0.00 0.08 0.78 -0.75 4.18 4.28 3khsA1 ILE 43 HB 0.01 -0.05 0.17 -0.04 1.89 1.97 3khsA1 ILE 43 HG12 -0.00 0.08 0.12 -0.04 1.49 1.65 3khsA1 ILE 43 HG13 -0.10 0.13 0.10 -0.04 1.21 1.30 3khsA1 ILE 43 HG23 -0.10 0.02 0.01 -0.04 0.93 0.83 3khsA1 ILE 43 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.64 3khsA1 THR 44 H 0.01 0.19 0.18 -0.55 8.28 8.12 3khsA1 THR 44 HA 0.07 0.30 1.12 -0.75 4.39 5.12 3khsA1 THR 44 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 3khsA1 THR 44 HG23 -0.01 -0.03 -0.26 -0.04 1.22 0.88 3khsA1 VAL 45 H 0.08 0.72 0.28 -0.55 8.24 8.77 3khsA1 VAL 45 HA 0.06 0.14 0.96 -0.75 4.13 4.53 3khsA1 VAL 45 HB 0.17 -0.04 0.14 -0.04 2.12 2.34 3khsA1 VAL 45 HG13 0.23 0.04 -0.10 -0.04 0.97 1.10 3khsA1 VAL 45 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 3khsA1 ALA 46 H 0.04 0.15 0.10 -0.55 8.40 8.15 3khsA1 ALA 46 HA -0.09 0.10 0.55 -0.75 4.34 4.14 3khsA1 ALA 46 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3khsA1 TYR 47 H -0.10 0.88 0.43 -0.55 8.29 8.94 3khsA1 TYR 47 HA -0.08 0.08 0.38 -0.75 4.56 4.19 3khsA1 TYR 47 HB2 0.18 0.01 0.14 -0.04 3.06 3.36 3khsA1 TYR 47 HB3 0.38 -0.03 -0.05 -0.04 2.98 3.25 3khsA1 TYR 47 HD2 0.01 0.01 -0.05 -0.04 7.15 7.07 3khsA1 TYR 47 HE2 0.07 0.01 -0.21 -0.04 6.85 6.68 3khsA1 SER 48 H 0.16 0.08 -0.20 -0.55 8.46 7.95 3khsA1 SER 48 HA 0.13 0.11 0.28 -0.75 4.49 4.26 3khsA1 SER 48 HB2 0.07 0.03 0.02 -0.04 3.95 4.03 3khsA1 SER 48 HB3 0.11 -0.01 0.03 -0.04 3.93 4.02 3khsA1 ASP 49 H 0.09 0.28 -0.50 -0.55 8.40 7.72 3khsA1 ASP 49 HA 0.01 0.14 0.70 -0.75 4.63 4.74 3khsA1 ASP 49 HB2 0.18 0.06 -0.00 -0.04 2.71 2.90 3khsA1 ASP 49 HB3 0.18 -0.00 0.09 -0.04 2.70 2.93 3khsA1 ILE 50 H 0.02 0.34 -0.27 -0.55 8.25 7.78 3khsA1 ILE 50 HA -0.39 0.14 0.60 -0.75 4.18 3.78 3khsA1 ILE 50 HB -0.31 0.00 0.11 -0.04 1.89 1.65 3khsA1 ILE 50 HG12 0.24 0.01 -0.10 -0.04 1.49 1.60 3khsA1 ILE 50 HG13 0.03 0.19 -0.04 -0.04 1.21 1.34 3khsA1 ILE 50 HG23 -0.16 0.02 -0.10 -0.04 0.93 0.65 3khsA1 ILE 50 HD13 -0.31 -0.02 -0.08 -0.04 0.88 0.43 3khsA1 PRO 51 HA -0.21 0.02 0.42 -0.51 4.44 4.16 3khsA1 PRO 51 HB2 -0.20 -0.01 0.00 -0.04 2.28 2.03 3khsA1 PRO 51 HB3 -0.32 -0.01 0.05 -0.04 2.02 1.70 3khsA1 PRO 51 HG2 -1.33 0.03 0.08 -0.04 2.03 0.76 3khsA1 PRO 51 HG3 -1.26 0.08 0.09 -0.04 2.03 0.91 3khsA1 PRO 51 HD2 -0.42 0.08 0.20 -0.04 3.68 3.50 3khsA1 PRO 51 HD3 -1.84 0.24 0.33 -0.04 3.65 2.34 3khsA1 ASN 52 H -0.06 0.13 0.13 -0.55 8.53 8.18 3khsA1 ASN 52 HA -0.12 -0.02 0.31 -0.75 4.76 4.17 3khsA1 ASN 52 HB2 0.32 0.34 0.08 -0.04 2.88 3.58 3khsA1 ASN 52 HB3 -0.35 -0.08 0.04 -0.04 2.79 2.36 3khsA1 ASN 52 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.90 3khsA1 ASN 52 HD22 0.19 0.19 -0.07 -0.04 7.74 8.01 3khsA1 PHE 53 H 0.28 0.32 -0.68 -0.55 8.34 7.70 3khsA1 PHE 53 HA 0.06 0.05 0.42 -0.75 4.62 4.40 3khsA1 PHE 53 HB2 0.08 0.25 -0.02 -0.04 3.15 3.41 3khsA1 PHE 53 HB3 0.05 -0.10 -0.16 -0.04 3.06 2.80 3khsA1 PHE 53 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 3khsA1 PHE 53 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 3khsA1 PHE 53 HZ 0.16 -0.02 -0.05 -0.04 7.32 7.37 3khsA1 PRO 54 HA -0.22 0.17 0.28 -0.51 4.44 4.15 3khsA1 PRO 54 HB2 -1.33 -0.03 0.02 -0.04 2.28 0.90 3khsA1 PRO 54 HB3 -0.68 -0.01 -0.01 -0.04 2.02 1.28 3khsA1 PRO 54 HG2 -1.15 0.01 -0.07 -0.04 2.03 0.78 3khsA1 PRO 54 HG3 -0.60 0.07 -0.05 -0.04 2.03 1.40 3khsA1 PRO 54 HD2 -1.57 0.04 0.10 -0.04 3.68 2.20 3khsA1 PRO 54 HD3 -0.58 0.18 0.18 -0.04 3.65 3.38 3khsA1 ALA 62 HA 0.04 -0.03 0.17 -0.75 4.34 3.77 3khsA1 ALA 62 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 3khsA1 GLY 63 H 0.15 0.12 0.23 -0.55 8.43 8.39 3khsA1 GLY 63 HA2 -0.10 0.25 0.72 -0.51 4.01 4.37 3khsA1 GLY 63 HA3 0.18 -0.01 0.37 -0.51 4.01 4.04 3khsA1 SER 64 H -0.54 0.41 0.36 -0.55 8.46 8.14 3khsA1 SER 64 HA -0.62 0.06 0.92 -0.75 4.49 4.09 3khsA1 SER 64 HB2 -0.13 0.05 -0.16 -0.04 3.95 3.66 3khsA1 SER 64 HB3 -0.16 -0.03 -0.15 -0.04 3.93 3.55 3khsA1 LEU 65 H -0.11 0.75 0.28 -0.55 8.37 8.74 3khsA1 LEU 65 HA 0.05 0.22 1.02 -0.75 4.35 4.89 3khsA1 LEU 65 HB2 0.26 -0.05 0.02 -0.04 1.64 1.83 3khsA1 LEU 65 HB3 0.18 0.02 0.15 -0.04 1.64 1.95 3khsA1 LEU 65 HG -0.26 0.03 -0.15 -0.04 1.64 1.22 3khsA1 LEU 65 HD13 0.29 0.04 -0.15 -0.04 0.93 1.06 3khsA1 LEU 65 HD23 0.25 0.00 -0.09 -0.04 0.89 1.02 3khsA1 ILE 66 H -0.09 0.72 0.41 -0.55 8.25 8.74 3khsA1 ILE 66 HA 0.06 0.29 1.17 -0.75 4.18 4.95 3khsA1 ILE 66 HB -0.05 -0.05 0.14 -0.04 1.89 1.89 3khsA1 ILE 66 HG12 -0.01 0.02 -0.19 -0.04 1.49 1.27 3khsA1 ILE 66 HG13 -0.04 -0.05 -0.32 -0.04 1.21 0.76 3khsA1 ILE 66 HG23 -0.00 0.03 -0.26 -0.04 0.93 0.66 3khsA1 ILE 66 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 3khsA1 PHE 67 H 0.25 0.73 0.41 -0.55 8.34 9.17 3khsA1 PHE 67 HA -0.05 0.31 1.21 -0.75 4.62 5.34 3khsA1 PHE 67 HB2 -0.05 -0.05 0.24 -0.04 3.15 3.25 3khsA1 PHE 67 HB3 -0.05 0.05 0.09 -0.04 3.06 3.11 3khsA1 PHE 67 HD2 -0.05 0.07 -0.07 -0.04 7.28 7.19 3khsA1 PHE 67 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.21 3khsA1 PHE 67 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.17 3khsA1 GLY 68 H 0.03 0.70 0.41 -0.55 8.43 9.02 3khsA1 GLY 68 HA2 0.04 0.16 0.41 -0.51 4.01 4.11 3khsA1 GLY 68 HA3 0.02 0.02 0.21 -0.51 4.01 3.76 3khsA1 SER 69 H 0.00 0.49 0.26 -0.55 8.46 8.67 3khsA1 SER 69 HA -0.01 0.46 1.16 -0.75 4.49 5.35 3khsA1 SER 69 HB2 -0.00 -0.15 -0.14 -0.04 3.95 3.62 3khsA1 SER 69 HB3 -0.00 0.03 -0.19 -0.04 3.93 3.72 3khsA1 VAL 70 H -0.01 0.59 0.26 -0.55 8.24 8.53 3khsA1 VAL 70 HA -0.01 0.14 0.74 -0.75 4.13 4.25 3khsA1 VAL 70 HB -0.01 0.01 0.00 -0.04 2.12 2.08 3khsA1 VAL 70 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 3khsA1 VAL 70 HG23 -0.01 0.07 -0.44 -0.04 0.95 0.54 3khsA1 ASN 71 H -0.01 0.19 0.11 -0.55 8.53 8.27 3khsA1 ASN 71 HA -0.01 0.02 0.32 -0.75 4.76 4.34 3khsA1 ASN 71 HB2 -0.01 0.12 -0.25 -0.04 2.88 2.68 3khsA1 ASN 71 HB3 -0.02 0.03 0.17 -0.04 2.79 2.93 3khsA1 ASN 71 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.79 3khsA1 ASN 71 HD22 -0.02 0.08 -0.06 -0.04 7.74 7.70 3khsA1 GLY 72 H -0.01 -0.01 -0.40 -0.55 8.43 7.47 3khsA1 GLY 72 HA2 -0.01 -0.04 0.21 -0.51 4.01 3.67 3khsA1 GLY 72 HA3 -0.01 0.13 0.45 -0.51 4.01 4.07 3khsA1 VAL 73 H -0.01 0.56 -0.22 -0.55 8.24 8.02 3khsA1 VAL 73 HA -0.01 0.19 0.94 -0.75 4.13 4.50 3khsA1 VAL 73 HB -0.01 0.06 0.08 -0.04 2.12 2.22 3khsA1 VAL 73 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3khsA1 VAL 73 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 3khsA1 SER 74 H -0.01 0.19 0.15 -0.55 8.46 8.25 3khsA1 SER 74 HA -0.00 0.10 0.58 -0.75 4.49 4.42 3khsA1 SER 74 HB2 0.02 0.11 -0.14 -0.04 3.95 3.90 3khsA1 SER 74 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.85 3khsA1 CYS 75 H -0.02 0.96 0.53 -0.55 8.50 9.42 3khsA1 CYS 75 HA -0.09 0.21 1.21 -0.75 4.58 5.16 3khsA1 CYS 75 HB2 -0.06 -0.03 -0.10 -0.04 2.97 2.73 3khsA1 CYS 75 HB3 -0.08 0.02 -0.03 -0.04 2.97 2.84 3khsA1 VAL 76 H -0.27 0.56 0.44 -0.55 8.24 8.42 3khsA1 VAL 76 HA -0.64 0.29 0.98 -0.75 4.13 4.00 3khsA1 VAL 76 HB -0.71 0.06 0.00 -0.04 2.12 1.44 3khsA1 VAL 76 HG13 -0.83 -0.02 0.03 -0.04 0.97 0.11 3khsA1 VAL 76 HG23 -0.86 -0.02 -0.13 -0.04 0.95 -0.10 3khsA1 CYS 77 H -0.27 0.76 0.38 -0.55 8.50 8.82 3khsA1 CYS 77 HA 0.01 0.19 1.19 -0.75 4.58 5.23 3khsA1 CYS 77 HB2 -0.04 0.02 -0.10 -0.04 2.97 2.82 3khsA1 CYS 77 HB3 -0.06 0.05 0.09 -0.04 2.97 3.01 3khsA1 MET 78 H 0.20 0.96 0.46 -0.55 8.47 9.54 3khsA1 MET 78 HA 0.27 0.14 0.86 -0.75 4.52 5.03 3khsA1 MET 78 HB2 0.17 -0.08 0.40 -0.04 2.15 2.60 3khsA1 MET 78 HB3 0.21 0.20 0.09 -0.04 2.03 2.48 3khsA1 MET 78 HG2 0.45 0.03 0.00 -0.04 2.63 3.08 3khsA1 MET 78 HG3 0.58 0.02 -0.03 -0.04 2.56 3.09 3khsA1 MET 78 HE3 -0.07 0.03 0.07 -0.04 2.10 2.08 3khsA1 LYS 79 H 0.05 0.77 0.35 -0.55 8.42 9.03 3khsA1 LYS 79 HA 0.03 0.01 0.77 -0.75 4.32 4.38 3khsA1 LYS 79 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 3khsA1 LYS 79 HB3 -0.10 -0.11 0.40 -0.04 1.79 1.94 3khsA1 LYS 79 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3khsA1 LYS 79 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 3khsA1 LYS 79 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.62 3khsA1 LYS 79 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 3khsA1 LYS 79 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3khsA1 LYS 79 HE3 0.00 -0.10 -0.17 -0.04 2.99 2.67 3khsA1 GLY 80 H 0.07 0.26 -0.03 -0.55 8.43 8.18 3khsA1 GLY 80 HA2 0.05 -0.03 0.37 -0.51 4.01 3.89 3khsA1 GLY 80 HA3 0.11 0.18 0.86 -0.51 4.01 4.65 3khsA1 ARG 81 H -0.04 0.11 0.14 -0.55 8.46 8.12 3khsA1 ARG 81 HA -0.38 0.23 0.81 -0.75 4.34 4.25 3khsA1 ARG 81 HB2 -0.24 -0.02 0.15 -0.04 1.90 1.75 3khsA1 ARG 81 HB3 -0.13 0.04 -0.12 -0.04 1.80 1.56 3khsA1 ARG 81 HG2 -0.04 0.02 -0.06 -0.04 1.67 1.55 3khsA1 ARG 81 HG3 -0.15 -0.01 -0.18 -0.04 1.67 1.29 3khsA1 ARG 81 HD2 -0.32 -0.09 -0.07 -0.04 3.22 2.70 3khsA1 ARG 81 HD3 -0.64 0.15 -0.10 -0.04 3.22 2.59 3khsA1 PHE 82 H -0.19 0.23 0.20 -0.55 8.34 8.03 3khsA1 PHE 82 HA 0.08 0.19 0.95 -0.75 4.62 5.08 3khsA1 PHE 82 HB2 -0.19 0.12 0.18 -0.04 3.15 3.22 3khsA1 PHE 82 HB3 -0.06 -0.02 0.03 -0.04 3.06 2.97 3khsA1 PHE 82 HD2 -0.15 0.03 0.02 -0.04 7.28 7.13 3khsA1 PHE 82 HE2 -0.31 0.06 -0.07 -0.04 7.38 7.02 3khsA1 PHE 82 HZ -0.23 0.01 -0.11 -0.04 7.32 6.95 3khsA1 HIS 83 H 0.24 0.22 0.18 -0.55 8.41 8.51 3khsA1 HIS 83 HA -0.07 0.23 1.08 -0.75 4.63 5.11 3khsA1 HIS 83 HB2 -1.21 -0.05 0.05 -0.04 3.26 2.01 3khsA1 HIS 83 HB3 -0.51 0.10 0.14 -0.04 3.20 2.89 3khsA1 HIS 83 HD2 0.20 0.08 -0.11 -0.04 6.97 7.09 3khsA1 HIS 83 HE1 0.00 0.02 -0.13 -0.04 7.75 7.60 3khsA1 LEU 84 H 0.01 0.22 0.18 -0.55 8.37 8.23 3khsA1 LEU 84 HA -0.00 0.23 0.34 -0.75 4.35 4.16 3khsA1 LEU 84 HB2 0.04 0.03 0.16 -0.04 1.64 1.83 3khsA1 LEU 84 HB3 0.03 0.06 -0.02 -0.04 1.64 1.66 3khsA1 LEU 84 HG 0.01 0.06 -0.07 -0.04 1.64 1.60 3khsA1 LEU 84 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 3khsA1 LEU 84 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3khsA1 TYR 85 H -0.11 0.10 -0.18 -0.55 8.29 7.55 3khsA1 TYR 85 HA -0.02 0.15 0.31 -0.75 4.56 4.25 3khsA1 TYR 85 HB2 -0.05 -0.02 -0.08 -0.04 3.06 2.87 3khsA1 TYR 85 HB3 -0.02 0.33 -0.01 -0.04 2.98 3.25 3khsA1 TYR 85 HD2 -0.03 0.12 -0.15 -0.04 7.15 7.05 3khsA1 TYR 85 HE2 -0.17 -0.01 -0.02 -0.04 6.85 6.61 3khsA1 GLU 86 H -0.37 0.35 -0.40 -0.55 8.60 7.63 3khsA1 GLU 86 HA -0.03 0.11 0.57 -0.75 4.29 4.19 3khsA1 GLU 86 HB2 -0.45 -0.01 0.06 -0.04 2.09 1.65 3khsA1 GLU 86 HB3 -0.16 0.04 0.14 -0.04 1.99 1.97 3khsA1 GLU 86 HG2 -0.24 0.02 0.01 -0.04 2.34 2.09 3khsA1 GLU 86 HG3 -0.53 -0.06 0.11 -0.04 2.34 1.82 3khsA1 GLY 87 H -0.15 0.41 -0.26 -0.55 8.43 7.89 3khsA1 GLY 87 HA2 -0.07 0.02 0.26 -0.51 4.01 3.71 3khsA1 GLY 87 HA3 -0.15 0.19 0.89 -0.51 4.01 4.44 3khsA1 HIS 88 H -0.36 0.06 -0.04 -0.55 8.41 7.53 3khsA1 HIS 88 HA -0.06 0.10 0.49 -0.75 4.63 4.41 3khsA1 HIS 88 HB2 -0.06 -0.04 -0.15 -0.04 3.26 2.97 3khsA1 HIS 88 HB3 -0.11 -0.07 -0.01 -0.04 3.20 2.96 3khsA1 HIS 88 HD2 -0.09 0.03 -0.11 -0.04 6.97 6.76 3khsA1 HIS 88 HE1 0.25 0.02 0.00 -0.04 7.75 7.98 3khsA1 THR 89 H 0.02 0.09 0.17 -0.55 8.28 8.01 3khsA1 THR 89 HA -0.00 0.22 0.55 -0.75 4.39 4.40 3khsA1 THR 89 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 3khsA1 THR 89 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 3khsA1 ALA 90 H -0.01 0.23 0.04 -0.55 8.40 8.10 3khsA1 ALA 90 HA -0.01 0.05 0.18 -0.75 4.34 3.81 3khsA1 ALA 90 HB3 -0.02 0.05 -0.29 -0.04 1.41 1.12 3khsA1 ALA 91 H -0.03 0.07 -0.27 -0.55 8.40 7.62 3khsA1 ALA 91 HA -0.03 0.23 0.42 -0.75 4.34 4.20 3khsA1 ALA 91 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 3khsA1 ARG 92 H -0.06 -0.02 -0.28 -0.55 8.46 7.54 3khsA1 ARG 92 HA -0.18 0.12 0.37 -0.75 4.34 3.90 3khsA1 ARG 92 HB2 -0.11 -0.04 0.12 -0.04 1.90 1.83 3khsA1 ARG 92 HB3 -0.08 -0.02 0.11 -0.04 1.80 1.76 3khsA1 ARG 92 HG2 -0.20 -0.00 -0.02 -0.04 1.67 1.40 3khsA1 ARG 92 HG3 -0.45 0.03 -0.13 -0.04 1.67 1.08 3khsA1 ARG 92 HD2 -0.28 -0.00 0.02 -0.04 3.22 2.92 3khsA1 ARG 92 HD3 -0.17 -0.02 0.00 -0.04 3.22 2.99 3khsA1 ALA 93 H -0.06 0.61 -0.21 -0.55 8.40 8.19 3khsA1 ALA 93 HA -0.22 0.04 0.32 -0.75 4.34 3.73 3khsA1 ALA 93 HB3 0.03 0.03 -0.22 -0.04 1.41 1.20 3khsA1 THR 94 H -0.07 0.34 -0.73 -0.55 8.28 7.27 3khsA1 THR 94 HA -0.09 0.09 0.87 -0.75 4.39 4.51 3khsA1 THR 94 HB -0.06 -0.09 0.11 -0.04 4.32 4.24 3khsA1 THR 94 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.88 3khsA1 PHE 95 H -0.06 0.49 -0.31 -0.55 8.34 7.90 3khsA1 PHE 95 HA -0.13 0.03 0.43 -0.75 4.62 4.18 3khsA1 PHE 95 HB2 -0.24 0.04 0.17 -0.04 3.15 3.07 3khsA1 PHE 95 HB3 -0.44 0.07 0.12 -0.04 3.06 2.76 3khsA1 PHE 95 HD2 -0.29 -0.03 -0.08 -0.04 7.28 6.84 3khsA1 PHE 95 HE2 0.02 0.07 -0.20 -0.04 7.38 7.23 3khsA1 PHE 95 HZ 0.01 0.10 -0.41 -0.04 7.32 6.97 3khsA1 PRO 96 HA -0.41 0.10 0.41 -0.51 4.44 4.03 3khsA1 PRO 96 HB2 -0.28 -0.01 -0.02 -0.04 2.28 1.93 3khsA1 PRO 96 HB3 -0.16 0.05 0.02 -0.04 2.02 1.89 3khsA1 PRO 96 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 3khsA1 PRO 96 HG3 -1.31 0.07 -0.01 -0.04 2.03 0.75 3khsA1 PRO 96 HD2 -0.21 0.17 -0.11 -0.04 3.68 3.49 3khsA1 PRO 96 HD3 -0.38 0.18 0.05 -0.04 3.65 3.45 3khsA1 MET 97 H -0.24 0.24 -0.53 -0.55 8.47 7.40 3khsA1 MET 97 HA -0.37 0.04 0.35 -0.75 4.52 3.78 3khsA1 MET 97 HB2 -0.12 0.25 0.08 -0.04 2.15 2.31 3khsA1 MET 97 HB3 -0.08 0.03 -0.18 -0.04 2.03 1.76 3khsA1 MET 97 HG2 -0.21 -0.09 0.00 -0.04 2.63 2.30 3khsA1 MET 97 HG3 -0.11 0.17 0.10 -0.04 2.56 2.68 3khsA1 MET 97 HE3 -0.79 -0.03 -0.21 -0.04 2.10 1.04 3khsA1 ARG 98 H -0.15 0.33 -0.21 -0.55 8.46 7.87 3khsA1 ARG 98 HA 0.07 0.10 0.45 -0.75 4.34 4.20 3khsA1 ARG 98 HB2 -0.10 0.15 0.15 -0.04 1.90 2.06 3khsA1 ARG 98 HB3 0.06 -0.06 -0.04 -0.04 1.80 1.72 3khsA1 ARG 98 HG2 0.19 -0.01 -0.02 -0.04 1.67 1.79 3khsA1 ARG 98 HG3 0.06 0.01 -0.05 -0.04 1.67 1.65 3khsA1 ARG 98 HD2 0.15 0.05 -0.05 -0.04 3.22 3.32 3khsA1 ARG 98 HD3 0.19 -0.16 -0.14 -0.04 3.22 3.07 3khsA1 VAL 99 H -0.32 0.41 -0.22 -0.55 8.24 7.56 3khsA1 VAL 99 HA -0.09 0.05 0.31 -0.75 4.13 3.64 3khsA1 VAL 99 HB 0.09 0.10 0.11 -0.04 2.12 2.38 3khsA1 VAL 99 HG13 0.22 0.00 -0.20 -0.04 0.97 0.95 3khsA1 VAL 99 HG23 -0.51 0.06 -0.05 -0.04 0.95 0.40 3khsA1 PHE 100 H 0.23 0.63 -0.12 -0.55 8.34 8.53 3khsA1 PHE 100 HA 0.03 -0.00 0.27 -0.75 4.62 4.17 3khsA1 PHE 100 HB2 -0.01 0.09 0.10 -0.04 3.15 3.30 3khsA1 PHE 100 HB3 0.00 -0.00 -0.16 -0.04 3.06 2.87 3khsA1 PHE 100 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 3khsA1 PHE 100 HE2 0.04 -0.08 -0.14 -0.04 7.38 7.15 3khsA1 PHE 100 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 3khsA1 LYS 101 H 0.14 0.39 -0.42 -0.55 8.42 7.97 3khsA1 LYS 101 HA 0.10 0.13 0.36 -0.75 4.32 4.16 3khsA1 LYS 101 HB2 0.10 0.00 0.11 -0.04 1.87 2.05 3khsA1 LYS 101 HB3 0.14 0.06 0.18 -0.04 1.79 2.13 3khsA1 LYS 101 HG2 0.21 -0.08 -0.27 -0.04 1.46 1.28 3khsA1 LYS 101 HG3 0.10 0.02 0.00 -0.04 1.46 1.55 3khsA1 LYS 101 HD2 0.07 0.07 0.21 -0.04 1.69 2.00 3khsA1 LYS 101 HD3 0.19 -0.14 0.07 -0.04 1.68 1.76 3khsA1 LYS 101 HE2 0.05 0.05 0.07 -0.04 2.99 3.11 3khsA1 LYS 101 HE3 -0.02 0.03 0.06 -0.04 2.99 3.03 3khsA1 ALA 102 H 0.05 0.49 -0.09 -0.55 8.40 8.31 3khsA1 ALA 102 HA -0.01 0.01 0.41 -0.75 4.34 4.00 3khsA1 ALA 102 HB3 -0.07 -0.02 -0.00 -0.04 1.41 1.27 3khsA1 LEU 103 H 0.07 0.40 -0.55 -0.55 8.37 7.75 3khsA1 LEU 103 HA 0.04 0.03 0.56 -0.75 4.35 4.23 3khsA1 LEU 103 HB2 0.04 0.14 0.07 -0.04 1.64 1.84 3khsA1 LEU 103 HB3 0.06 -0.04 0.06 -0.04 1.64 1.68 3khsA1 LEU 103 HG 0.13 0.09 -0.12 -0.04 1.64 1.69 3khsA1 LEU 103 HD13 0.15 -0.04 -0.11 -0.04 0.93 0.89 3khsA1 LEU 103 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 3khsA1 GLY 104 H 0.04 0.49 -0.35 -0.55 8.43 8.07 3khsA1 GLY 104 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 3khsA1 GLY 104 HA3 0.02 0.06 0.64 -0.51 4.01 4.22 3khsA1 VAL 105 H 0.03 0.31 -0.07 -0.55 8.24 7.96 3khsA1 VAL 105 HA -0.01 0.03 0.19 -0.75 4.13 3.59 3khsA1 VAL 105 HB 0.09 -0.03 -0.25 -0.04 2.12 1.89 3khsA1 VAL 105 HG13 0.05 -0.08 -0.35 -0.04 0.97 0.55 3khsA1 VAL 105 HG23 -0.24 -0.01 -0.23 -0.04 0.95 0.43 3khsA1 LYS 106 H 0.01 0.64 0.38 -0.55 8.42 8.91 3khsA1 LYS 106 HA 0.03 0.25 0.99 -0.75 4.32 4.84 3khsA1 LYS 106 HB2 0.02 0.03 0.21 -0.04 1.87 2.09 3khsA1 LYS 106 HB3 0.02 -0.11 0.12 -0.04 1.79 1.78 3khsA1 LYS 106 HG2 0.01 0.25 0.00 -0.04 1.46 1.68 3khsA1 LYS 106 HG3 0.01 -0.09 0.06 -0.04 1.46 1.40 3khsA1 LYS 106 HD2 0.01 -0.09 0.06 -0.04 1.69 1.63 3khsA1 LYS 106 HD3 0.02 0.15 -0.05 -0.04 1.68 1.75 3khsA1 LYS 106 HE2 0.01 0.14 -0.01 -0.04 2.99 3.09 3khsA1 LYS 106 HE3 0.01 -0.10 0.02 -0.04 2.99 2.88 3khsA1 ILE 107 H 0.03 0.30 0.35 -0.55 8.25 8.38 3khsA1 ILE 107 HA 0.04 0.21 1.05 -0.75 4.18 4.72 3khsA1 ILE 107 HB 0.03 -0.02 0.17 -0.04 1.89 2.03 3khsA1 ILE 107 HG12 0.03 0.00 -0.03 -0.04 1.49 1.45 3khsA1 ILE 107 HG13 0.03 -0.02 -0.28 -0.04 1.21 0.90 3khsA1 ILE 107 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 3khsA1 ILE 107 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.85 3khsA1 VAL 108 H 0.05 0.84 0.35 -0.55 8.24 8.93 3khsA1 VAL 108 HA 0.12 0.23 1.12 -0.75 4.13 4.85 3khsA1 VAL 108 HB 0.05 -0.06 -0.01 -0.04 2.12 2.06 3khsA1 VAL 108 HG13 0.13 -0.03 -0.27 -0.04 0.97 0.76 3khsA1 VAL 108 HG23 0.16 0.02 -0.30 -0.04 0.95 0.79 3khsA1 VAL 109 H 0.09 0.78 0.30 -0.55 8.24 8.86 3khsA1 VAL 109 HA 0.04 0.21 1.03 -0.75 4.13 4.65 3khsA1 VAL 109 HB 0.04 0.01 0.21 -0.04 2.12 2.34 3khsA1 VAL 109 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3khsA1 VAL 109 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 3khsA1 LEU 110 H 0.03 0.85 0.45 -0.55 8.37 9.15 3khsA1 LEU 110 HA -0.00 0.14 1.01 -0.75 4.35 4.75 3khsA1 LEU 110 HB2 -0.01 -0.08 0.08 -0.04 1.64 1.60 3khsA1 LEU 110 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 3khsA1 LEU 110 HG 0.01 -0.05 -0.12 -0.04 1.64 1.44 3khsA1 LEU 110 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 3khsA1 LEU 110 HD23 0.03 0.03 -0.32 -0.04 0.89 0.59 3khsA1 THR 111 H -0.03 0.48 0.36 -0.55 8.28 8.54 3khsA1 THR 111 HA -0.08 0.32 1.02 -0.75 4.39 4.90 3khsA1 THR 111 HB -0.08 0.04 0.16 -0.04 4.32 4.39 3khsA1 THR 111 HG23 -0.07 0.03 -0.17 -0.04 1.22 0.97 3khsA1 ASN 112 H -0.04 0.55 0.36 -0.55 8.53 8.85 3khsA1 ASN 112 HA 0.04 -0.07 0.51 -0.75 4.76 4.48 3khsA1 ASN 112 HB2 0.10 -0.03 0.12 -0.04 2.88 3.03 3khsA1 ASN 112 HB3 -0.02 0.10 -0.13 -0.04 2.79 2.71 3khsA1 ASN 112 HD21 -0.43 0.02 -0.34 -0.04 7.03 6.24 3khsA1 ASN 112 HD22 -0.23 0.00 -0.39 -0.04 7.74 7.08 3khsA1 ALA 113 H 0.11 0.09 0.26 -0.55 8.40 8.31 3khsA1 ALA 113 HA 0.09 0.27 0.99 -0.75 4.34 4.94 3khsA1 ALA 113 HB3 0.09 0.04 0.14 -0.04 1.41 1.64 3khsA1 ALA 114 H 0.11 0.69 0.38 -0.55 8.40 9.04 3khsA1 ALA 114 HA 0.14 0.16 0.86 -0.75 4.34 4.75 3khsA1 ALA 114 HB3 0.19 -0.00 -0.30 -0.04 1.41 1.26 3khsA1 GLY 115 H 0.06 0.61 0.31 -0.55 8.43 8.85 3khsA1 GLY 115 HA2 0.02 0.16 0.80 -0.51 4.01 4.49 3khsA1 GLY 115 HA3 -0.00 0.02 0.30 -0.51 4.01 3.81 3khsA1 GLY 116 H 0.05 0.76 0.39 -0.55 8.43 9.08 3khsA1 GLY 116 HA2 0.12 0.07 0.74 -0.51 4.01 4.43 3khsA1 GLY 116 HA3 0.14 0.08 0.34 -0.51 4.01 4.05 3khsA1 LEU 117 H -0.10 0.63 0.29 -0.55 8.37 8.65 3khsA1 LEU 117 HA -0.08 0.13 0.80 -0.75 4.35 4.46 3khsA1 LEU 117 HB2 -0.11 0.10 -0.19 -0.04 1.64 1.40 3khsA1 LEU 117 HB3 -0.08 0.02 -0.04 -0.04 1.64 1.49 3khsA1 LEU 117 HG -0.05 -0.07 -0.37 -0.04 1.64 1.11 3khsA1 LEU 117 HD13 -0.05 -0.02 -0.32 -0.04 0.93 0.50 3khsA1 LEU 117 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 3khsA1 ASN 118 H -0.43 0.27 0.28 -0.55 8.53 8.10 3khsA1 ASN 118 HA -0.29 0.14 0.50 -0.75 4.76 4.36 3khsA1 ASN 118 HB2 -0.84 -0.01 0.23 -0.04 2.88 2.22 3khsA1 ASN 118 HB3 -2.15 -0.06 0.15 -0.04 2.79 0.69 3khsA1 ASN 118 HD21 -0.11 0.03 0.02 -0.04 7.03 6.93 3khsA1 ASN 118 HD22 -0.26 -0.03 0.04 -0.04 7.74 7.46 3khsA1 PRO 119 HA -0.06 0.11 0.35 -0.51 4.44 4.32 3khsA1 PRO 119 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.22 3khsA1 PRO 119 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.05 3khsA1 PRO 119 HG2 -0.06 0.01 0.10 -0.04 2.03 2.04 3khsA1 PRO 119 HG3 -0.06 0.09 0.14 -0.04 2.03 2.15 3khsA1 PRO 119 HD2 -0.13 0.04 0.20 -0.04 3.68 3.74 3khsA1 PRO 119 HD3 -0.14 0.21 0.31 -0.04 3.65 3.99 3khsA1 SER 120 H -0.10 0.00 -0.39 -0.55 8.46 7.43 3khsA1 SER 120 HA 0.06 0.24 0.81 -0.75 4.49 4.85 3khsA1 SER 120 HB2 0.17 0.03 0.10 -0.04 3.95 4.21 3khsA1 SER 120 HB3 0.07 -0.03 -0.01 -0.04 3.93 3.92 3khsA1 TYR 121 H -0.00 0.46 -0.22 -0.55 8.29 7.97 3khsA1 TYR 121 HA -0.16 0.07 0.49 -0.75 4.56 4.21 3khsA1 TYR 121 HB2 -0.09 0.12 -0.01 -0.04 3.06 3.04 3khsA1 TYR 121 HB3 -0.09 -0.03 -0.07 -0.04 2.98 2.76 3khsA1 TYR 121 HD2 -0.37 -0.04 -0.20 -0.04 7.15 6.51 3khsA1 TYR 121 HE2 -0.19 -0.02 -0.16 -0.04 6.85 6.44 3khsA1 ARG 122 H 0.13 0.18 0.15 -0.55 8.46 8.36 3khsA1 ARG 122 HA 0.07 0.20 0.76 -0.75 4.34 4.61 3khsA1 ARG 122 HB2 0.07 -0.04 -0.03 -0.04 1.90 1.85 3khsA1 ARG 122 HB3 0.04 0.06 0.02 -0.04 1.80 1.88 3khsA1 ARG 122 HG2 0.05 0.04 -0.11 -0.04 1.67 1.61 3khsA1 ARG 122 HG3 0.10 0.08 -0.34 -0.04 1.67 1.47 3khsA1 ARG 122 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.16 3khsA1 ARG 122 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3khsA1 PRO 123 HA 0.05 0.23 0.32 -0.51 4.44 4.53 3khsA1 PRO 123 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 3khsA1 PRO 123 HB3 0.02 0.06 -0.11 -0.04 2.02 1.95 3khsA1 PRO 123 HG2 0.01 0.03 0.15 -0.04 2.03 2.18 3khsA1 PRO 123 HG3 0.01 -0.01 0.15 -0.04 2.03 2.14 3khsA1 PRO 123 HD2 0.03 0.13 0.20 -0.04 3.68 3.99 3khsA1 PRO 123 HD3 0.03 0.08 -0.01 -0.04 3.65 3.71 3khsA1 GLY 124 H 0.05 0.68 0.29 -0.55 8.43 8.91 3khsA1 GLY 124 HA2 0.03 -0.09 0.34 -0.51 4.01 3.77 3khsA1 GLY 124 HA3 -0.01 0.14 0.78 -0.51 4.01 4.41 3khsA1 ASP 125 H 0.03 0.49 -0.09 -0.55 8.40 8.29 3khsA1 ASP 125 HA -0.11 0.15 0.51 -0.75 4.63 4.43 3khsA1 ASP 125 HB2 0.03 -0.07 0.12 -0.04 2.71 2.75 3khsA1 ASP 125 HB3 0.13 0.06 0.09 -0.04 2.70 2.94 3khsA1 PHE 126 H 0.07 0.79 0.49 -0.55 8.34 9.14 3khsA1 PHE 126 HA -0.01 0.25 1.06 -0.75 4.62 5.17 3khsA1 PHE 126 HB2 -0.03 0.03 0.17 -0.04 3.15 3.28 3khsA1 PHE 126 HB3 -0.01 -0.06 -0.07 -0.04 3.06 2.88 3khsA1 PHE 126 HD2 -0.00 0.09 -0.12 -0.04 7.28 7.21 3khsA1 PHE 126 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 3khsA1 PHE 126 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 3khsA1 MET 127 H 0.07 0.73 0.22 -0.55 8.47 8.95 3khsA1 MET 127 HA 0.01 0.19 0.99 -0.75 4.52 4.96 3khsA1 MET 127 HB2 -0.17 0.01 -0.18 -0.04 2.15 1.77 3khsA1 MET 127 HB3 0.06 -0.11 -0.03 -0.04 2.03 1.91 3khsA1 MET 127 HG2 0.07 0.19 -0.53 -0.04 2.63 2.32 3khsA1 MET 127 HG3 0.08 -0.01 -0.31 -0.04 2.56 2.28 3khsA1 MET 127 HE3 0.16 0.01 -0.45 -0.04 2.10 1.79 3khsA1 VAL 128 H 0.04 0.86 0.23 -0.55 8.24 8.82 3khsA1 VAL 128 HA -0.02 0.07 0.66 -0.75 4.13 4.08 3khsA1 VAL 128 HB 0.02 0.01 0.21 -0.04 2.12 2.33 3khsA1 VAL 128 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 3khsA1 VAL 128 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 3khsA1 VAL 129 H -0.11 0.74 0.38 -0.55 8.24 8.70 3khsA1 VAL 129 HA -0.11 0.18 0.77 -0.75 4.13 4.22 3khsA1 VAL 129 HB -0.58 -0.04 0.11 -0.04 2.12 1.57 3khsA1 VAL 129 HG13 -0.64 -0.03 -0.14 -0.04 0.97 0.13 3khsA1 VAL 129 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.56 3khsA1 ARG 130 H -0.08 0.58 0.36 -0.55 8.46 8.76 3khsA1 ARG 130 HA -0.01 0.20 0.85 -0.75 4.34 4.62 3khsA1 ARG 130 HB2 0.02 0.01 0.01 -0.04 1.90 1.90 3khsA1 ARG 130 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.75 3khsA1 ARG 130 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 3khsA1 ARG 130 HG3 0.01 -0.01 -0.24 -0.04 1.67 1.39 3khsA1 ARG 130 HD2 0.03 0.01 -0.11 -0.04 3.22 3.10 3khsA1 ARG 130 HD3 0.04 0.03 -0.18 -0.04 3.22 3.07 3khsA1 ASP 131 H -0.11 0.25 0.22 -0.55 8.40 8.21 3khsA1 ASP 131 HA 0.21 0.07 0.39 -0.75 4.63 4.55 3khsA1 ASP 131 HB2 0.06 0.14 -0.28 -0.04 2.71 2.59 3khsA1 ASP 131 HB3 0.06 -0.04 -0.10 -0.04 2.70 2.58 3khsA1 HIS 132 H 0.05 0.26 0.19 -0.55 8.41 8.37 3khsA1 HIS 132 HA 0.14 0.24 0.95 -0.75 4.63 5.20 3khsA1 HIS 132 HB2 0.27 0.05 0.13 -0.04 3.26 3.67 3khsA1 HIS 132 HB3 0.23 -0.04 -0.18 -0.04 3.20 3.17 3khsA1 HIS 132 HD2 0.11 -0.01 -0.53 -0.04 6.97 6.50 3khsA1 HIS 132 HE1 0.04 0.11 -0.05 -0.04 7.75 7.82 3khsA1 ILE 133 H 0.21 0.56 0.31 -0.55 8.25 8.79 3khsA1 ILE 133 HA 0.16 0.17 0.75 -0.75 4.18 4.50 3khsA1 ILE 133 HB 0.05 -0.09 0.17 -0.04 1.89 1.97 3khsA1 ILE 133 HG12 0.07 0.08 -0.07 -0.04 1.49 1.52 3khsA1 ILE 133 HG13 0.09 -0.07 -0.48 -0.04 1.21 0.72 3khsA1 ILE 133 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 3khsA1 ILE 133 HD13 0.02 0.03 -0.24 -0.04 0.88 0.65 3khsA1 ASN 134 H 0.10 0.27 -0.01 -0.55 8.53 8.34 3khsA1 ASN 134 HA -0.03 0.18 1.02 -0.75 4.76 5.17 3khsA1 ASN 134 HB2 -0.38 -0.00 -0.06 -0.04 2.88 2.40 3khsA1 ASN 134 HB3 -0.02 0.07 0.11 -0.04 2.79 2.91 3khsA1 ASN 134 HD21 -0.02 0.09 -0.03 -0.04 7.03 7.03 3khsA1 ASN 134 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.76 3khsA1 LEU 135 H 0.01 0.50 0.14 -0.55 8.37 8.47 3khsA1 LEU 135 HA 0.02 0.06 0.33 -0.75 4.35 4.01 3khsA1 LEU 135 HB2 0.01 0.04 0.22 -0.04 1.64 1.86 3khsA1 LEU 135 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 3khsA1 LEU 135 HG 0.01 0.06 0.01 -0.04 1.64 1.68 3khsA1 LEU 135 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 3khsA1 LEU 135 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3khsA1 PRO 136 HA 0.01 0.12 0.30 -0.51 4.44 4.36 3khsA1 PRO 136 HB2 0.01 0.10 -0.06 -0.04 2.28 2.29 3khsA1 PRO 136 HB3 0.01 0.06 0.01 -0.04 2.02 2.07 3khsA1 PRO 136 HG2 0.03 0.08 -0.25 -0.04 2.03 1.85 3khsA1 PRO 136 HG3 0.02 -0.05 -0.04 -0.04 2.03 1.92 3khsA1 PRO 136 HD2 0.01 0.01 -0.14 -0.04 3.68 3.51 3khsA1 PRO 136 HD3 0.01 0.26 0.18 -0.04 3.65 4.06 3khsA1 GLY 137 H 0.00 0.11 -0.47 -0.55 8.43 7.53 3khsA1 GLY 137 HA2 0.00 0.00 0.01 -0.51 4.01 3.52 3khsA1 GLY 137 HA3 0.01 0.00 0.22 -0.51 4.01 3.73 3khsA1 LEU 138 H 0.01 0.45 -0.36 -0.55 8.37 7.94 3khsA1 LEU 138 HA 0.02 0.12 0.73 -0.75 4.35 4.47 3khsA1 LEU 138 HB2 0.02 0.10 0.10 -0.04 1.64 1.81 3khsA1 LEU 138 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 3khsA1 LEU 138 HG 0.04 0.01 -0.09 -0.04 1.64 1.56 3khsA1 LEU 138 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 3khsA1 LEU 138 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 3khsA1 ALA 139 H 0.01 0.28 -0.27 -0.55 8.40 7.87 3khsA1 ALA 139 HA 0.01 0.22 1.00 -0.75 4.34 4.81 3khsA1 ALA 139 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 3khsA1 GLY 140 H 0.01 0.14 -0.09 -0.55 8.43 7.94 3khsA1 GLY 140 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 3khsA1 GLY 140 HA3 0.00 0.20 0.71 -0.51 4.01 4.42 3khsA1 ALA 141 H 0.00 0.30 -0.16 -0.55 8.40 8.00 3khsA1 ALA 141 HA -0.00 0.10 0.53 -0.75 4.34 4.22 3khsA1 ALA 141 HB3 0.00 0.00 -0.02 -0.04 1.41 1.35 3khsA1 ASN 142 H -0.00 0.18 0.01 -0.55 8.53 8.17 3khsA1 ASN 142 HA -0.01 0.16 0.78 -0.75 4.76 4.94 3khsA1 ASN 142 HB2 0.01 0.23 0.14 -0.04 2.88 3.21 3khsA1 ASN 142 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 3khsA1 ASN 142 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 3khsA1 ASN 142 HD22 0.02 0.34 0.11 -0.04 7.74 8.17 3khsA1 PRO 143 HA -0.03 -0.05 0.13 -0.51 4.44 3.98 3khsA1 PRO 143 HB2 -0.04 0.12 -0.10 -0.04 2.28 2.22 3khsA1 PRO 143 HB3 -0.03 0.00 -0.08 -0.04 2.02 1.87 3khsA1 PRO 143 HG2 -0.04 0.09 -0.06 -0.04 2.03 1.98 3khsA1 PRO 143 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 3khsA1 PRO 143 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 3khsA1 PRO 143 HD3 -0.02 0.13 0.17 -0.04 3.65 3.89 3khsA1 LEU 144 H -0.05 0.02 -0.40 -0.55 8.37 7.39 3khsA1 LEU 144 HA -0.12 0.22 0.68 -0.75 4.35 4.37 3khsA1 LEU 144 HB2 -0.09 -0.05 -0.06 -0.04 1.64 1.40 3khsA1 LEU 144 HB3 -0.20 0.10 0.03 -0.04 1.64 1.52 3khsA1 LEU 144 HG -0.13 -0.14 -0.22 -0.04 1.64 1.11 3khsA1 LEU 144 HD13 -0.25 0.04 -0.10 -0.04 0.93 0.58 3khsA1 LEU 144 HD23 -0.39 0.04 -0.14 -0.04 0.89 0.36 3khsA1 THR 145 H -0.04 0.20 -0.35 -0.55 8.28 7.55 3khsA1 THR 145 HA -0.02 0.02 0.36 -0.75 4.39 4.00 3khsA1 THR 145 HB -0.02 0.07 0.11 -0.04 4.32 4.44 3khsA1 THR 145 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 3khsA1 GLY 146 H -0.02 0.12 0.22 -0.55 8.43 8.20 3khsA1 GLY 146 HA2 -0.02 -0.06 0.28 -0.51 4.01 3.70 3khsA1 GLY 146 HA3 -0.03 0.20 0.85 -0.51 4.01 4.53 3khsA1 PRO 147 HA -0.04 0.06 0.62 -0.51 4.44 4.58 3khsA1 PRO 147 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.21 3khsA1 PRO 147 HB3 -0.02 0.02 0.10 -0.04 2.02 2.09 3khsA1 PRO 147 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 3khsA1 PRO 147 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 3khsA1 PRO 147 HD2 -0.02 0.11 0.24 -0.04 3.68 3.97 3khsA1 PRO 147 HD3 -0.02 0.11 0.09 -0.04 3.65 3.79 3khsA1 ASN 148 H -0.06 0.13 0.18 -0.55 8.53 8.24 3khsA1 ASN 148 HA -0.05 0.20 0.97 -0.75 4.76 5.12 3khsA1 ASN 148 HB2 -0.10 0.16 -0.06 -0.04 2.88 2.84 3khsA1 ASN 148 HB3 -0.11 -0.10 0.08 -0.04 2.79 2.62 3khsA1 ASN 148 HD21 -0.02 0.48 -0.57 -0.04 7.03 6.87 3khsA1 ASN 148 HD22 -0.10 -0.20 -0.28 -0.04 7.74 7.13 3khsA1 ASP 149 H -0.05 0.22 0.07 -0.55 8.40 8.09 3khsA1 ASP 149 HA -0.03 0.09 0.60 -0.75 4.63 4.54 3khsA1 ASP 149 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 3khsA1 ASP 149 HB3 -0.19 0.04 0.23 -0.04 2.70 2.73 3khsA1 ASP 150 H -0.04 0.24 0.19 -0.55 8.40 8.24 3khsA1 ASP 150 HA -0.07 0.27 0.32 -0.75 4.63 4.40 3khsA1 ASP 150 HB2 -0.03 -0.04 0.12 -0.04 2.71 2.72 3khsA1 ASP 150 HB3 -0.04 0.02 0.08 -0.04 2.70 2.72 3khsA1 THR 151 H -0.05 -0.07 -0.68 -0.55 8.28 6.93 3khsA1 THR 151 HA -0.04 0.19 0.69 -0.75 4.39 4.47 3khsA1 THR 151 HB 0.01 -0.06 -0.04 -0.04 4.32 4.19 3khsA1 THR 151 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 3khsA1 GLU 152 H -0.18 0.48 -0.01 -0.55 8.60 8.35 3khsA1 GLU 152 HA -0.28 0.19 0.77 -0.75 4.29 4.22 3khsA1 GLY 153 H -0.19 0.23 -0.04 -0.55 8.43 7.89 3khsA1 GLY 153 HA2 -0.30 0.06 0.27 -0.51 4.01 3.53 3khsA1 GLY 153 HA3 -0.82 0.20 0.41 -0.51 4.01 3.29 3khsA1 GLU 154 H -0.19 0.17 0.10 -0.55 8.60 8.14 3khsA1 GLU 154 HA -0.05 0.05 0.40 -0.75 4.29 3.93 3khsA1 GLU 154 HB2 0.03 0.02 -0.04 -0.04 2.09 2.05 3khsA1 GLU 154 HB3 0.02 -0.11 -0.19 -0.04 1.99 1.68 3khsA1 GLU 154 HG2 -0.05 0.04 0.02 -0.04 2.34 2.31 3khsA1 GLU 154 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3khsA1 ARG 155 H -0.14 0.08 0.13 -0.55 8.46 7.98 3khsA1 ARG 155 HA -0.21 0.12 0.45 -0.75 4.34 3.94 3khsA1 ARG 155 HB2 -0.36 -0.03 0.16 -0.04 1.90 1.63 3khsA1 ARG 155 HB3 -1.30 0.01 -0.02 -0.04 1.80 0.45 3khsA1 ARG 155 HG2 -0.25 0.00 0.06 -0.04 1.67 1.44 3khsA1 ARG 155 HG3 -0.36 -0.02 0.04 -0.04 1.67 1.28 3khsA1 ARG 155 HD2 -0.27 -0.03 0.03 -0.04 3.22 2.91 3khsA1 ARG 155 HD3 -0.95 -0.01 -0.06 -0.04 3.22 2.16 3khsA1 PHE 156 H -0.09 -0.00 -0.13 -0.55 8.34 7.57 3khsA1 PHE 156 HA 0.01 0.23 0.72 -0.75 4.62 4.83 3khsA1 PHE 156 HB2 0.01 -0.05 0.16 -0.04 3.15 3.23 3khsA1 PHE 156 HB3 0.01 0.03 0.05 -0.04 3.06 3.10 3khsA1 PHE 156 HD2 0.00 0.05 -0.03 -0.04 7.28 7.25 3khsA1 PHE 156 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 3khsA1 PHE 156 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.25 3khsA1 PRO 157 HA 0.08 -0.03 0.44 -0.51 4.44 4.42 3khsA1 PRO 157 HB2 0.11 0.11 -0.10 -0.04 2.28 2.36 3khsA1 PRO 157 HB3 0.24 0.05 0.03 -0.04 2.02 2.29 3khsA1 PRO 157 HG2 0.07 -0.05 -0.04 -0.04 2.03 1.98 3khsA1 PRO 157 HG3 0.08 0.08 -0.06 -0.04 2.03 2.09 3khsA1 PRO 157 HD2 0.10 0.07 0.05 -0.04 3.68 3.87 3khsA1 PRO 157 HD3 0.08 0.36 -0.56 -0.04 3.65 3.49 3khsA1 SER 158 H 0.04 0.12 0.17 -0.55 8.46 8.24 3khsA1 SER 158 HA 0.03 0.07 0.50 -0.75 4.49 4.34 3khsA1 SER 158 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 3khsA1 SER 158 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 3khsA1 MET 159 H 0.01 0.17 0.13 -0.55 8.47 8.24 3khsA1 MET 159 HA -0.03 0.24 0.75 -0.75 4.52 4.72 3khsA1 MET 159 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 3khsA1 MET 159 HB3 -0.03 -0.06 0.16 -0.04 2.03 2.06 3khsA1 MET 159 HG2 0.04 0.16 -0.28 -0.04 2.63 2.51 3khsA1 MET 159 HG3 0.06 -0.05 -0.05 -0.04 2.56 2.48 3khsA1 MET 159 HE3 0.04 0.02 -0.26 -0.04 2.10 1.85 3khsA1 THR 160 H -0.01 0.09 -0.15 -0.55 8.28 7.66 3khsA1 THR 160 HA -0.01 0.11 0.45 -0.75 4.39 4.19 3khsA1 THR 160 HB -0.01 0.01 0.06 -0.04 4.32 4.33 3khsA1 THR 160 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 3khsA1 SER 161 H -0.04 0.10 -0.44 -0.55 8.46 7.54 3khsA1 SER 161 HA -0.02 0.23 0.81 -0.75 4.49 4.76 3khsA1 SER 161 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 3khsA1 SER 161 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.91 3khsA1 VAL 162 H -0.13 0.25 -0.18 -0.55 8.24 7.64 3khsA1 VAL 162 HA -0.23 0.12 0.34 -0.75 4.13 3.60 3khsA1 VAL 162 HB -0.62 -0.05 -0.02 -0.04 2.12 1.38 3khsA1 VAL 162 HG13 -0.64 0.01 -0.19 -0.04 0.97 0.11 3khsA1 VAL 162 HG23 -0.25 0.06 0.01 -0.04 0.95 0.72 3khsA1 TYR 163 H -0.05 0.11 -0.26 -0.55 8.29 7.54 3khsA1 TYR 163 HA -0.03 0.21 0.85 -0.75 4.56 4.84 3khsA1 TYR 163 HB2 -0.02 0.07 0.03 -0.04 3.06 3.09 3khsA1 TYR 163 HB3 -0.02 0.11 0.02 -0.04 2.98 3.06 3khsA1 TYR 163 HD2 -0.04 0.06 -0.29 -0.04 7.15 6.84 3khsA1 TYR 163 HE2 -0.11 -0.06 -0.25 -0.04 6.85 6.38 3khsA1 ASP 164 H -0.02 0.33 0.27 -0.55 8.40 8.43 3khsA1 ASP 164 HA -0.02 0.03 0.40 -0.75 4.63 4.28 3khsA1 ASP 164 HB2 -0.03 0.08 0.23 -0.04 2.71 2.96 3khsA1 ASP 164 HB3 -0.02 -0.04 0.18 -0.04 2.70 2.78 3khsA1 LYS 165 H -0.02 0.18 0.25 -0.55 8.42 8.27 3khsA1 LYS 165 HA -0.01 0.13 0.47 -0.75 4.32 4.15 3khsA1 LYS 165 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.91 3khsA1 LYS 165 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 3khsA1 LYS 165 HG2 0.00 0.07 0.12 -0.04 1.46 1.61 3khsA1 LYS 165 HG3 -0.01 0.02 0.17 -0.04 1.46 1.60 3khsA1 LYS 165 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.68 3khsA1 LYS 165 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 3khsA1 LYS 165 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 3khsA1 LYS 165 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 3khsA1 THR 166 H -0.10 0.10 -0.13 -0.55 8.28 7.60 3khsA1 THR 166 HA -0.22 0.10 0.47 -0.75 4.39 3.98 3khsA1 THR 166 HB -0.19 -0.01 0.07 -0.04 4.32 4.15 3khsA1 THR 166 HG23 -0.58 0.03 -0.16 -0.04 1.22 0.47 3khsA1 LEU 167 H -0.15 0.11 -0.20 -0.55 8.37 7.59 3khsA1 LEU 167 HA -0.25 0.08 0.34 -0.75 4.35 3.77 3khsA1 LEU 167 HB2 -0.02 0.14 0.04 -0.04 1.64 1.77 3khsA1 LEU 167 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 3khsA1 LEU 167 HG -0.05 -0.08 -0.02 -0.04 1.64 1.45 3khsA1 LEU 167 HD13 0.03 0.02 -0.23 -0.04 0.93 0.71 3khsA1 LEU 167 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 3khsA1 ARG 168 H -0.06 0.43 -0.40 -0.55 8.46 7.88 3khsA1 ARG 168 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 3khsA1 ARG 168 HB2 -0.01 0.15 0.16 -0.04 1.90 2.15 3khsA1 ARG 168 HB3 0.00 -0.06 -0.02 -0.04 1.80 1.68 3khsA1 ARG 168 HG2 0.02 -0.06 -0.07 -0.04 1.67 1.52 3khsA1 ARG 168 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.61 3khsA1 ARG 168 HD2 0.09 0.09 0.04 -0.04 3.22 3.40 3khsA1 ARG 168 HD3 0.06 0.15 -0.35 -0.04 3.22 3.05 3khsA1 LYS 169 H -0.09 0.48 -0.08 -0.55 8.42 8.17 3khsA1 LYS 169 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 3khsA1 LYS 169 HB2 -0.13 0.16 0.21 -0.04 1.87 2.07 3khsA1 LYS 169 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 3khsA1 LYS 169 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 3khsA1 LYS 169 HG3 -0.04 0.10 0.12 -0.04 1.46 1.60 3khsA1 LYS 169 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.50 3khsA1 LYS 169 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3khsA1 LYS 169 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3khsA1 LYS 169 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3khsA1 TYR 170 H -0.10 0.53 -0.21 -0.55 8.29 7.96 3khsA1 TYR 170 HA 0.01 0.00 0.35 -0.75 4.56 4.16 3khsA1 TYR 170 HB2 0.01 0.16 0.10 -0.04 3.06 3.29 3khsA1 TYR 170 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.90 3khsA1 TYR 170 HD2 0.01 -0.04 -0.08 -0.04 7.15 7.00 3khsA1 TYR 170 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 3khsA1 ALA 171 H 0.10 0.50 -0.28 -0.55 8.40 8.18 3khsA1 ALA 171 HA 0.08 0.02 0.37 -0.75 4.34 4.05 3khsA1 ALA 171 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3khsA1 ILE 172 H 0.04 0.67 -0.01 -0.55 8.25 8.40 3khsA1 ILE 172 HA 0.02 0.02 0.38 -0.75 4.18 3.85 3khsA1 ILE 172 HB 0.02 0.08 0.14 -0.04 1.89 2.08 3khsA1 ILE 172 HG12 0.02 0.15 -0.01 -0.04 1.49 1.61 3khsA1 ILE 172 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 3khsA1 ILE 172 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3khsA1 ILE 172 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3khsA1 SER 173 H 0.05 0.68 -0.08 -0.55 8.46 8.56 3khsA1 SER 173 HA 0.01 -0.02 0.46 -0.75 4.49 4.19 3khsA1 SER 173 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 3khsA1 SER 173 HB3 0.05 0.05 0.11 -0.04 3.93 4.10 3khsA1 ALA 174 H 0.05 0.58 -0.25 -0.55 8.40 8.23 3khsA1 ALA 174 HA 0.02 0.01 0.40 -0.75 4.34 4.01 3khsA1 ALA 174 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 3khsA1 ALA 175 H 0.04 0.45 -0.38 -0.55 8.40 7.96 3khsA1 ALA 175 HA 0.04 0.04 0.35 -0.75 4.34 4.02 3khsA1 ALA 175 HB3 0.03 0.06 -0.00 -0.04 1.41 1.46 3khsA1 ARG 176 H -0.00 0.58 -0.05 -0.55 8.46 8.43 3khsA1 ARG 176 HA -0.04 -0.16 0.44 -0.75 4.34 3.83 3khsA1 ARG 176 HB2 -0.04 0.02 0.14 -0.04 1.90 1.98 3khsA1 ARG 176 HB3 -0.01 0.12 0.23 -0.04 1.80 2.11 3khsA1 ARG 176 HG2 -0.01 0.05 -0.17 -0.04 1.67 1.50 3khsA1 ARG 176 HG3 -0.03 -0.08 0.00 -0.04 1.67 1.52 3khsA1 ARG 176 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3khsA1 ARG 176 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 3khsA1 GLU 177 H 0.00 0.75 -0.08 -0.55 8.60 8.73 3khsA1 GLU 177 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 3khsA1 GLU 177 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 3khsA1 GLU 177 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 3khsA1 GLU 177 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 3khsA1 GLU 177 HG3 0.00 0.04 0.09 -0.04 2.34 2.43 3khsA1 LEU 178 H 0.01 0.33 -0.58 -0.55 8.37 7.58 3khsA1 LEU 178 HA 0.01 0.09 0.69 -0.75 4.35 4.39 3khsA1 LEU 178 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 3khsA1 LEU 178 HB3 0.02 -0.09 0.09 -0.04 1.64 1.62 3khsA1 LEU 178 HG 0.02 0.09 -0.04 -0.04 1.64 1.67 3khsA1 LEU 178 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.71 3khsA1 LEU 178 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 3khsA1 GLY 179 H 0.00 0.64 -0.20 -0.55 8.43 8.33 3khsA1 GLY 179 HA2 0.01 -0.01 0.36 -0.51 4.01 3.87 3khsA1 GLY 179 HA3 0.01 0.07 0.57 -0.51 4.01 4.15 3khsA1 MET 180 H -0.01 0.67 0.03 -0.55 8.47 8.62 3khsA1 MET 180 HA -0.03 0.20 0.86 -0.75 4.52 4.79 3khsA1 MET 180 HB2 -0.04 -0.02 -0.06 -0.04 2.15 1.99 3khsA1 MET 180 HB3 -0.14 -0.03 0.05 -0.04 2.03 1.87 3khsA1 MET 180 HG2 -0.05 0.07 -0.28 -0.04 2.63 2.32 3khsA1 MET 180 HG3 -0.01 0.06 -0.31 -0.04 2.56 2.26 3khsA1 MET 180 HE3 0.13 -0.01 -0.06 -0.04 2.10 2.12 3khsA1 SER 181 H -0.04 0.18 -0.14 -0.55 8.46 7.91 3khsA1 SER 181 HA -0.12 0.10 0.25 -0.75 4.49 3.97 3khsA1 SER 181 HB2 -0.19 0.04 0.08 -0.04 3.95 3.84 3khsA1 SER 181 HB3 -0.11 -0.02 0.11 -0.04 3.93 3.87 3khsA1 TYR 182 H 0.03 0.09 -0.35 -0.55 8.29 7.52 3khsA1 TYR 182 HA -0.09 0.16 0.57 -0.75 4.56 4.44 3khsA1 TYR 182 HB2 -0.05 0.01 0.01 -0.04 3.06 2.98 3khsA1 TYR 182 HB3 -0.04 0.03 0.03 -0.04 2.98 2.96 3khsA1 TYR 182 HD2 -0.03 0.02 0.00 -0.04 7.15 7.10 3khsA1 TYR 182 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 3khsA1 ALA 183 H -0.08 0.36 -0.30 -0.55 8.40 7.83 3khsA1 ALA 183 HA -0.11 0.18 0.81 -0.75 4.34 4.47 3khsA1 ALA 183 HB3 -0.11 -0.00 0.04 -0.04 1.41 1.30 3khsA1 THR 184 H -0.26 0.31 -0.30 -0.55 8.28 7.48 3khsA1 THR 184 HA -0.04 0.16 1.08 -0.75 4.39 4.83 3khsA1 THR 184 HB -0.09 0.00 0.08 -0.04 4.32 4.27 3khsA1 THR 184 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 3khsA1 HIS 185 H 0.06 0.72 0.39 -0.55 8.41 9.03 3khsA1 HIS 185 HA -0.01 0.25 0.94 -0.75 4.63 5.05 3khsA1 HIS 185 HB2 -0.26 -0.08 -0.04 -0.04 3.26 2.84 3khsA1 HIS 185 HB3 0.08 -0.03 0.07 -0.04 3.20 3.28 3khsA1 HIS 185 HD2 -0.37 0.16 -0.14 -0.04 6.97 6.57 3khsA1 HIS 185 HE1 0.12 0.16 -0.14 -0.04 7.75 7.85 3khsA1 GLU 186 H 0.16 0.28 0.16 -0.55 8.60 8.65 3khsA1 GLU 186 HA 0.06 0.30 0.89 -0.75 4.29 4.79 3khsA1 GLU 186 HB2 0.04 0.01 -0.08 -0.04 2.09 2.02 3khsA1 GLU 186 HB3 0.06 -0.01 0.11 -0.04 1.99 2.10 3khsA1 GLU 186 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 3khsA1 GLU 186 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 3khsA1 GLY 187 H 0.06 0.62 0.24 -0.55 8.43 8.80 3khsA1 GLY 187 HA2 0.08 0.19 0.66 -0.51 4.01 4.43 3khsA1 GLY 187 HA3 0.16 -0.00 0.29 -0.51 4.01 3.95 3khsA1 VAL 188 H 0.06 0.19 0.20 -0.55 8.24 8.14 3khsA1 VAL 188 HA 0.05 0.20 0.86 -0.75 4.13 4.50 3khsA1 VAL 188 HB 0.03 0.05 0.25 -0.04 2.12 2.41 3khsA1 VAL 188 HG13 0.07 0.00 -0.35 -0.04 0.97 0.65 3khsA1 VAL 188 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 3khsA1 TYR 189 H 0.16 0.69 0.42 -0.55 8.29 9.02 3khsA1 TYR 189 HA 0.04 0.15 0.83 -0.75 4.56 4.83 3khsA1 TYR 189 HB2 -0.02 0.02 -0.06 -0.04 3.06 2.96 3khsA1 TYR 189 HB3 0.02 0.01 0.13 -0.04 2.98 3.10 3khsA1 TYR 189 HD2 0.04 -0.03 -0.30 -0.04 7.15 6.82 3khsA1 TYR 189 HE2 0.03 0.02 -0.22 -0.04 6.85 6.64 3khsA1 CYS 190 H -0.36 0.75 0.41 -0.55 8.50 8.76 3khsA1 CYS 190 HA -0.01 0.13 1.12 -0.75 4.58 5.06 3khsA1 CYS 190 HB2 -0.05 0.02 0.04 -0.04 2.97 2.94 3khsA1 CYS 190 HB3 -0.13 0.02 0.22 -0.04 2.97 3.04 3khsA1 CYS 191 H 0.01 0.72 0.44 -0.55 8.50 9.12 3khsA1 CYS 191 HA 0.02 0.28 0.96 -0.75 4.58 5.08 3khsA1 CYS 191 HB2 0.23 -0.04 0.09 -0.04 2.97 3.20 3khsA1 CYS 191 HB3 0.02 -0.11 0.25 -0.04 2.97 3.08 3khsA1 VAL 192 H 0.04 0.56 0.40 -0.55 8.24 8.68 3khsA1 VAL 192 HA 0.02 0.12 0.88 -0.75 4.13 4.40 3khsA1 VAL 192 HB 0.02 -0.08 0.07 -0.04 2.12 2.09 3khsA1 VAL 192 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 3khsA1 VAL 192 HG23 0.03 0.04 -0.20 -0.04 0.95 0.78 3khsA1 ASN 193 H 0.03 0.13 0.14 -0.55 8.53 8.28 3khsA1 ASN 193 HA 0.07 0.03 0.42 -0.75 4.76 4.54 3khsA1 ASN 193 HB2 0.03 -0.05 0.13 -0.04 2.88 2.95 3khsA1 ASN 193 HB3 0.03 0.08 0.14 -0.04 2.79 3.00 3khsA1 ASN 193 HD21 0.05 -0.01 -0.18 -0.04 7.03 6.86 3khsA1 ASN 193 HD22 0.05 0.58 -0.18 -0.04 7.74 8.15 3khsA1 GLY 194 H 0.02 -0.00 -0.04 -0.55 8.43 7.86 3khsA1 GLY 194 HA2 -0.10 0.17 0.17 -0.51 4.01 3.75 3khsA1 GLY 194 HA3 -0.04 0.13 0.59 -0.51 4.01 4.17 3khsA1 PRO 195 HA -0.47 0.03 0.33 -0.51 4.44 3.82 3khsA1 PRO 195 HB2 -0.43 0.01 0.04 -0.04 2.28 1.86 3khsA1 PRO 195 HB3 -0.56 0.04 0.07 -0.04 2.02 1.53 3khsA1 PRO 195 HG2 -0.14 -0.00 -0.02 -0.04 2.03 1.82 3khsA1 PRO 195 HG3 -0.07 0.12 0.07 -0.04 2.03 2.11 3khsA1 PRO 195 HD2 -0.05 0.04 0.28 -0.04 3.68 3.91 3khsA1 PRO 195 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 3khsA1 SER 196 H -0.13 0.17 -0.15 -0.55 8.46 7.80 3khsA1 SER 196 HA -0.22 0.07 0.54 -0.75 4.49 4.13 3khsA1 SER 196 HB2 -0.04 0.08 0.04 -0.04 3.95 3.99 3khsA1 SER 196 HB3 -0.07 0.01 0.06 -0.04 3.93 3.88 3khsA1 PHE 197 H -0.05 0.10 0.14 -0.55 8.34 7.98 3khsA1 PHE 197 HA -0.04 0.05 0.46 -0.75 4.62 4.34 3khsA1 PHE 197 HB2 -0.03 -0.00 0.07 -0.04 3.15 3.15 3khsA1 PHE 197 HB3 -0.03 0.04 0.04 -0.04 3.06 3.07 3khsA1 PHE 197 HD2 -0.03 -0.02 0.01 -0.04 7.28 7.20 3khsA1 PHE 197 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.27 3khsA1 PHE 197 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.20 3khsA1 GLU 198 H 0.15 0.07 0.06 -0.55 8.60 8.34 3khsA1 GLU 198 HA 0.04 0.16 0.53 -0.75 4.29 4.27 3khsA1 GLU 198 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 3khsA1 GLU 198 HB3 0.03 0.01 0.01 -0.04 1.99 1.99 3khsA1 GLU 198 HG2 0.03 0.04 -0.05 -0.04 2.34 2.31 3khsA1 GLU 198 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 3khsA1 THR 199 H 0.02 0.06 0.16 -0.55 8.28 7.97 3khsA1 THR 199 HA 0.02 0.22 0.57 -0.75 4.39 4.44 3khsA1 THR 199 HB 0.01 0.04 0.16 -0.04 4.32 4.49 3khsA1 THR 199 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 3khsA1 PRO 200 HA -0.01 0.34 0.55 -0.51 4.44 4.81 3khsA1 PRO 200 HB2 -0.01 -0.06 0.10 -0.04 2.28 2.27 3khsA1 PRO 200 HB3 -0.01 0.24 0.11 -0.04 2.02 2.33 3khsA1 PRO 200 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 3khsA1 PRO 200 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 3khsA1 PRO 200 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 3khsA1 PRO 200 HD3 0.00 0.15 0.27 -0.04 3.65 4.03 3khsA1 ALA 201 H -0.00 0.12 -0.13 -0.55 8.40 7.85 3khsA1 ALA 201 HA -0.01 0.14 0.45 -0.75 4.34 4.18 3khsA1 ALA 201 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 3khsA1 GLU 202 H 0.00 0.11 -0.40 -0.55 8.60 7.76 3khsA1 GLU 202 HA -0.00 0.10 0.50 -0.75 4.29 4.14 3khsA1 GLU 202 HB2 0.01 0.03 0.12 -0.04 2.09 2.22 3khsA1 GLU 202 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 3khsA1 GLU 202 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 3khsA1 GLU 202 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 3khsA1 CYS 203 H -0.00 0.60 -0.13 -0.55 8.50 8.42 3khsA1 CYS 203 HA -0.01 -0.03 0.34 -0.75 4.58 4.12 3khsA1 CYS 203 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.87 3khsA1 CYS 203 HB3 -0.01 0.22 0.20 -0.04 2.97 3.33 3khsA1 LYS 204 H -0.01 0.46 -0.31 -0.55 8.42 8.00 3khsA1 LYS 204 HA -0.02 0.07 0.40 -0.75 4.32 4.01 3khsA1 LYS 204 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 3khsA1 LYS 204 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.68 3khsA1 LYS 204 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 3khsA1 LYS 204 HG3 -0.01 0.07 0.00 -0.04 1.46 1.48 3khsA1 LYS 204 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 3khsA1 LYS 204 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3khsA1 LYS 204 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3khsA1 LYS 204 HE3 -0.01 0.14 -0.09 -0.04 2.99 2.99 3khsA1 ILE 205 H -0.01 0.33 -0.22 -0.55 8.25 7.80 3khsA1 ILE 205 HA -0.01 0.03 0.39 -0.75 4.18 3.84 3khsA1 ILE 205 HB -0.00 0.15 0.17 -0.04 1.89 2.16 3khsA1 ILE 205 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.47 3khsA1 ILE 205 HG13 -0.00 0.23 0.19 -0.04 1.21 1.58 3khsA1 ILE 205 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3khsA1 ILE 205 HD13 -0.00 -0.04 0.01 -0.04 0.88 0.80 3khsA1 LEU 206 H -0.01 0.48 -0.29 -0.55 8.37 8.00 3khsA1 LEU 206 HA -0.01 -0.02 0.31 -0.75 4.35 3.88 3khsA1 LEU 206 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 3khsA1 LEU 206 HB3 -0.03 -0.00 -0.08 -0.04 1.64 1.49 3khsA1 LEU 206 HG -0.03 -0.05 -0.04 -0.04 1.64 1.48 3khsA1 LEU 206 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 3khsA1 LEU 206 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 3khsA1 ARG 207 H -0.02 0.49 -0.23 -0.55 8.46 8.15 3khsA1 ARG 207 HA -0.04 0.06 0.55 -0.75 4.34 4.16 3khsA1 ARG 207 HB2 -0.03 0.13 0.18 -0.04 1.90 2.14 3khsA1 ARG 207 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.68 3khsA1 ARG 207 HG2 -0.05 -0.00 0.01 -0.04 1.67 1.58 3khsA1 ARG 207 HG3 -0.04 0.11 0.02 -0.04 1.67 1.73 3khsA1 ARG 207 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3khsA1 ARG 207 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.11 3khsA1 LEU 208 H -0.02 0.61 -0.03 -0.55 8.37 8.38 3khsA1 LEU 208 HA -0.01 0.01 0.43 -0.75 4.35 4.02 3khsA1 LEU 208 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 3khsA1 LEU 208 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.56 3khsA1 LEU 208 HG -0.01 0.11 0.01 -0.04 1.64 1.71 3khsA1 LEU 208 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.81 3khsA1 LEU 208 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3khsA1 MET 209 H -0.01 0.29 -0.51 -0.55 8.47 7.69 3khsA1 MET 209 HA 0.00 0.08 0.52 -0.75 4.52 4.37 3khsA1 MET 209 HB2 -0.00 0.07 0.04 -0.04 2.15 2.22 3khsA1 MET 209 HB3 0.01 -0.08 0.06 -0.04 2.03 1.98 3khsA1 MET 209 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.53 3khsA1 MET 209 HG3 -0.00 0.18 -0.05 -0.04 2.56 2.65 3khsA1 MET 209 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 3khsA1 GLY 210 H -0.01 0.47 -0.46 -0.55 8.43 7.88 3khsA1 GLY 210 HA2 -0.02 0.05 0.25 -0.51 4.01 3.78 3khsA1 GLY 210 HA3 -0.00 0.07 0.59 -0.51 4.01 4.16 3khsA1 SER 211 H -0.03 0.40 0.10 -0.55 8.46 8.39 3khsA1 SER 211 HA -0.01 0.06 0.61 -0.75 4.49 4.39 3khsA1 SER 211 HB2 -0.05 -0.05 -0.13 -0.04 3.95 3.68 3khsA1 SER 211 HB3 -0.06 -0.03 0.01 -0.04 3.93 3.81 3khsA1 ASP 212 H -0.01 0.48 0.36 -0.55 8.40 8.68 3khsA1 ASP 212 HA -0.17 0.15 0.78 -0.75 4.63 4.63 3khsA1 ASP 212 HB2 0.09 0.04 0.11 -0.04 2.71 2.91 3khsA1 ASP 212 HB3 -0.10 -0.04 0.07 -0.04 2.70 2.59 3khsA1 ALA 213 H -0.02 0.40 0.29 -0.55 8.40 8.53 3khsA1 ALA 213 HA 0.00 0.22 0.73 -0.75 4.34 4.53 3khsA1 ALA 213 HB3 0.14 -0.01 -0.17 -0.04 1.41 1.33 3khsA1 VAL 214 H -0.06 0.64 0.29 -0.55 8.24 8.56 3khsA1 VAL 214 HA -0.35 0.31 1.13 -0.75 4.13 4.47 3khsA1 VAL 214 HB -0.08 0.02 -0.08 -0.04 2.12 1.94 3khsA1 VAL 214 HG13 -0.01 0.00 0.01 -0.04 0.97 0.93 3khsA1 VAL 214 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 3khsA1 GLY 215 H -0.41 0.64 0.38 -0.55 8.43 8.49 3khsA1 GLY 215 HA2 0.11 0.16 0.78 -0.51 4.01 4.54 3khsA1 GLY 215 HA3 0.23 0.01 0.32 -0.51 4.01 4.06 3khsA1 MET 216 H 0.24 0.17 0.14 -0.55 8.47 8.47 3khsA1 MET 216 HA 0.17 0.35 1.08 -0.75 4.52 5.37 3khsA1 MET 216 HB2 0.38 -0.05 0.13 -0.04 2.15 2.58 3khsA1 MET 216 HB3 0.31 0.19 0.10 -0.04 2.03 2.59 3khsA1 MET 216 HG2 0.05 0.03 -0.34 -0.04 2.63 2.33 3khsA1 MET 216 HG3 0.09 -0.12 -0.15 -0.04 2.56 2.34 3khsA1 MET 216 HE3 -0.32 -0.01 -0.29 -0.04 2.10 1.44 3khsA1 SER 217 H 0.32 0.15 -0.16 -0.55 8.46 8.24 3khsA1 SER 217 HA 0.05 0.18 0.63 -0.75 4.49 4.59 3khsA1 SER 217 HB2 -0.15 -0.05 0.17 -0.04 3.95 3.88 3khsA1 SER 217 HB3 0.09 0.11 -0.26 -0.04 3.93 3.82 3khsA1 THR 218 H -0.09 0.24 0.07 -0.55 8.28 7.95 3khsA1 THR 218 HA -0.08 0.07 0.36 -0.75 4.39 3.98 3khsA1 THR 218 HB -0.49 0.14 -0.21 -0.04 4.32 3.72 3khsA1 THR 218 HG23 -0.15 0.02 -0.28 -0.04 1.22 0.77 3khsA1 ALA 219 H -0.01 0.65 0.18 -0.55 8.40 8.67 3khsA1 ALA 219 HA 0.07 0.07 0.32 -0.75 4.34 4.06 3khsA1 ALA 219 HB3 -0.39 0.02 0.00 -0.04 1.41 1.00 3khsA1 PRO 220 HA -0.02 0.10 0.44 -0.51 4.44 4.44 3khsA1 PRO 220 HB2 -0.03 0.13 -0.09 -0.04 2.28 2.25 3khsA1 PRO 220 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 3khsA1 PRO 220 HG2 -0.04 -0.01 -0.13 -0.04 2.03 1.81 3khsA1 PRO 220 HG3 -0.02 0.09 -0.07 -0.04 2.03 1.99 3khsA1 PRO 220 HD2 -0.02 -0.03 -0.42 -0.04 3.68 3.16 3khsA1 PRO 220 HD3 -0.03 0.15 -0.05 -0.04 3.65 3.68 3khsA1 GLU 221 H -0.04 0.06 -0.54 -0.55 8.60 7.52 3khsA1 GLU 221 HA -0.06 0.11 0.40 -0.75 4.29 3.98 3khsA1 GLU 221 HB2 -0.06 0.10 0.07 -0.04 2.09 2.16 3khsA1 GLU 221 HB3 -0.10 0.04 -0.05 -0.04 1.99 1.85 3khsA1 GLU 221 HG2 -0.13 0.08 0.03 -0.04 2.34 2.27 3khsA1 GLU 221 HG3 -0.09 -0.03 -0.05 -0.04 2.34 2.13 3khsA1 THR 222 H 0.02 0.45 -0.15 -0.55 8.28 8.06 3khsA1 THR 222 HA -0.04 0.09 0.47 -0.75 4.39 4.17 3khsA1 THR 222 HB -0.20 0.05 -0.03 -0.04 4.32 4.10 3khsA1 THR 222 HG23 0.10 0.08 -0.12 -0.04 1.22 1.24 3khsA1 ILE 223 H 0.05 0.34 -0.32 -0.55 8.25 7.77 3khsA1 ILE 223 HA 0.04 0.05 0.35 -0.75 4.18 3.87 3khsA1 ILE 223 HB 0.02 0.12 0.15 -0.04 1.89 2.14 3khsA1 ILE 223 HG12 0.16 -0.00 -0.01 -0.04 1.49 1.60 3khsA1 ILE 223 HG13 0.18 0.22 0.01 -0.04 1.21 1.58 3khsA1 ILE 223 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.67 3khsA1 ILE 223 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 3khsA1 VAL 224 H -0.01 0.37 -0.23 -0.55 8.24 7.81 3khsA1 VAL 224 HA 0.01 0.07 0.33 -0.75 4.13 3.78 3khsA1 VAL 224 HB -0.03 0.04 0.10 -0.04 2.12 2.18 3khsA1 VAL 224 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 3khsA1 VAL 224 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.83 3khsA1 ALA 225 H -0.02 0.47 -0.16 -0.55 8.40 8.14 3khsA1 ALA 225 HA 0.02 0.10 0.32 -0.75 4.34 4.02 3khsA1 ALA 225 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 3khsA1 LYS 226 H -0.02 0.53 -0.20 -0.55 8.42 8.18 3khsA1 LYS 226 HA -0.04 0.24 0.39 -0.75 4.32 4.17 3khsA1 LYS 226 HB2 -0.09 0.02 0.17 -0.04 1.87 1.92 3khsA1 LYS 226 HB3 -0.02 0.07 0.13 -0.04 1.79 1.94 3khsA1 LYS 226 HG2 -0.07 -0.13 -0.03 -0.04 1.46 1.19 3khsA1 LYS 226 HG3 -0.02 0.00 -0.19 -0.04 1.46 1.21 3khsA1 LYS 226 HD2 -0.05 0.14 0.12 -0.04 1.69 1.86 3khsA1 LYS 226 HD3 -0.11 0.04 0.09 -0.04 1.68 1.67 3khsA1 LYS 226 HE2 -0.05 -0.15 -0.17 -0.04 2.99 2.57 3khsA1 LYS 226 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3khsA1 HIS 227 H 0.10 0.37 -0.37 -0.55 8.41 7.97 3khsA1 HIS 227 HA -0.03 -0.06 0.44 -0.75 4.63 4.23 3khsA1 HIS 227 HB2 -0.03 -0.03 0.06 -0.04 3.26 3.22 3khsA1 HIS 227 HB3 -0.03 0.10 0.12 -0.04 3.20 3.35 3khsA1 HIS 227 HD2 -0.05 -0.07 -0.03 -0.04 6.97 6.78 3khsA1 HIS 227 HE1 -0.14 -0.11 -0.21 -0.04 7.75 7.24 3khsA1 GLY 228 H 0.05 0.35 -0.40 -0.55 8.43 7.88 3khsA1 GLY 228 HA2 -0.12 0.17 0.56 -0.51 4.01 4.11 3khsA1 GLY 228 HA3 0.02 -0.05 0.36 -0.51 4.01 3.83 3khsA1 GLY 229 H -0.06 0.29 -0.76 -0.55 8.43 7.35 3khsA1 GLY 229 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.71 3khsA1 GLY 229 HA3 -0.03 0.02 0.40 -0.51 4.01 3.89 3khsA1 MET 230 H -0.00 0.43 -0.25 -0.55 8.47 8.10 3khsA1 MET 230 HA 0.01 0.28 0.79 -0.75 4.52 4.85 3khsA1 MET 230 HB2 0.02 -0.19 -0.25 -0.04 2.15 1.70 3khsA1 MET 230 HB3 0.04 -0.07 -0.28 -0.04 2.03 1.68 3khsA1 MET 230 HG2 0.04 0.18 -0.24 -0.04 2.63 2.57 3khsA1 MET 230 HG3 0.04 0.02 -0.15 -0.04 2.56 2.43 3khsA1 MET 230 HE3 0.11 -0.07 -0.10 -0.04 2.10 2.00 3khsA1 ARG 231 H 0.01 0.67 0.38 -0.55 8.46 8.97 3khsA1 ARG 231 HA -0.03 0.10 0.81 -0.75 4.34 4.47 3khsA1 ARG 231 HB2 0.01 0.04 0.25 -0.04 1.90 2.16 3khsA1 ARG 231 HB3 -0.01 -0.12 0.10 -0.04 1.80 1.73 3khsA1 ARG 231 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 3khsA1 ARG 231 HG3 -0.00 0.15 -0.00 -0.04 1.67 1.77 3khsA1 ARG 231 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 3khsA1 ARG 231 HD3 0.01 0.07 0.04 -0.04 3.22 3.30 3khsA1 CYS 232 H -0.05 0.19 0.30 -0.55 8.50 8.39 3khsA1 CYS 232 HA 0.02 0.37 1.30 -0.75 4.58 5.52 3khsA1 CYS 232 HB2 -0.21 0.13 0.08 -0.04 2.97 2.93 3khsA1 CYS 232 HB3 -0.02 -0.08 -0.06 -0.04 2.97 2.77 3khsA1 LEU 233 H 0.07 0.64 0.38 -0.55 8.37 8.92 3khsA1 LEU 233 HA 0.14 0.12 0.75 -0.75 4.35 4.60 3khsA1 LEU 233 HB2 0.06 -0.00 -0.09 -0.04 1.64 1.56 3khsA1 LEU 233 HB3 0.05 0.05 0.09 -0.04 1.64 1.79 3khsA1 LEU 233 HG 0.03 -0.04 -0.33 -0.04 1.64 1.26 3khsA1 LEU 233 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.80 3khsA1 LEU 233 HD23 0.05 0.01 -0.11 -0.04 0.89 0.81 3khsA1 ALA 234 H 0.07 0.30 0.19 -0.55 8.40 8.42 3khsA1 ALA 234 HA -0.00 0.38 0.99 -0.75 4.34 4.96 3khsA1 ALA 234 HB3 -0.02 -0.02 -0.12 -0.04 1.41 1.22 3khsA1 VAL 235 H -0.08 0.63 0.29 -0.55 8.24 8.54 3khsA1 VAL 235 HA -0.08 0.20 0.95 -0.75 4.13 4.46 3khsA1 VAL 235 HB -0.16 0.02 0.06 -0.04 2.12 2.00 3khsA1 VAL 235 HG13 -0.35 -0.01 -0.29 -0.04 0.97 0.28 3khsA1 VAL 235 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.60 3khsA1 SER 236 H -0.03 0.76 0.20 -0.55 8.46 8.84 3khsA1 SER 236 HA -0.02 0.14 0.93 -0.75 4.49 4.79 3khsA1 SER 236 HB2 0.11 0.04 -0.03 -0.04 3.95 4.03 3khsA1 SER 236 HB3 0.14 0.01 -0.30 -0.04 3.93 3.74 3khsA1 LEU 237 H 0.03 0.74 0.42 -0.55 8.37 9.02 3khsA1 LEU 237 HA 0.27 0.28 0.70 -0.75 4.35 4.84 3khsA1 LEU 237 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 3khsA1 LEU 237 HB3 0.08 -0.09 0.29 -0.04 1.64 1.87 3khsA1 LEU 237 HG 0.15 -0.01 -0.06 -0.04 1.64 1.68 3khsA1 LEU 237 HD13 0.10 -0.04 -0.16 -0.04 0.93 0.78 3khsA1 LEU 237 HD23 0.29 0.04 -0.12 -0.04 0.89 1.06 3khsA1 ILE 238 H 0.17 0.86 0.10 -0.55 8.25 8.84 3khsA1 ILE 238 HA 0.10 0.10 0.57 -0.75 4.18 4.20 3khsA1 ILE 238 HB 0.06 0.07 0.12 -0.04 1.89 2.11 3khsA1 ILE 238 HG12 -0.01 0.07 -0.34 -0.04 1.49 1.17 3khsA1 ILE 238 HG13 -0.07 -0.02 -0.18 -0.04 1.21 0.90 3khsA1 ILE 238 HG23 0.10 -0.04 -0.22 -0.04 0.93 0.73 3khsA1 ILE 238 HD13 0.13 -0.03 -0.37 -0.04 0.88 0.56 3khsA1 SER 239 H 0.08 0.32 0.30 -0.55 8.46 8.62 3khsA1 SER 239 HA 0.06 0.05 0.43 -0.75 4.49 4.28 3khsA1 SER 239 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.93 3khsA1 SER 239 HB3 0.07 -0.02 0.06 -0.04 3.93 4.00 3khsA1 ASN 240 H 0.04 0.34 0.05 -0.55 8.53 8.41 3khsA1 ASN 240 HA 0.00 0.17 0.52 -0.75 4.76 4.70 3khsA1 ASN 240 HB2 -0.05 0.03 0.12 -0.04 2.88 2.94 3khsA1 ASN 240 HB3 -0.03 0.08 -0.13 -0.04 2.79 2.67 3khsA1 ASN 240 HD21 -0.14 -0.06 -0.19 -0.04 7.03 6.60 3khsA1 ASN 240 HD22 -0.10 0.12 -0.36 -0.04 7.74 7.37 3khsA1 VAL 241 H -0.02 0.28 0.18 -0.55 8.24 8.13 3khsA1 VAL 241 HA 0.00 0.10 0.97 -0.75 4.13 4.45 3khsA1 VAL 241 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 3khsA1 VAL 241 HG13 0.00 0.10 -0.21 -0.04 0.97 0.82 3khsA1 VAL 241 HG23 0.06 -0.01 -0.53 -0.04 0.95 0.44 3khsA1 ILE 242 H -0.03 0.72 0.23 -0.55 8.25 8.62 3khsA1 ILE 242 HA -0.05 0.14 0.71 -0.75 4.18 4.23 3khsA1 ILE 242 HB -0.05 0.10 0.11 -0.04 1.89 2.01 3khsA1 ILE 242 HG12 -0.08 -0.02 -0.18 -0.04 1.49 1.16 3khsA1 ILE 242 HG13 -0.06 -0.01 -0.18 -0.04 1.21 0.93 3khsA1 ILE 242 HG23 -0.04 0.05 -0.15 -0.04 0.93 0.74 3khsA1 ILE 242 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.61 3khsA1 ALA 243 H -0.03 0.29 0.16 -0.55 8.40 8.27 3khsA1 ALA 243 HA -0.02 0.19 0.45 -0.75 4.34 4.21 3khsA1 ALA 243 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.45 3khsA1 SER 244 H -0.02 0.16 0.16 -0.55 8.46 8.22 3khsA1 SER 244 HA -0.03 0.19 0.39 -0.75 4.49 4.29 3khsA1 SER 244 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 3khsA1 SER 244 HB3 -0.02 0.05 0.16 -0.04 3.93 4.08 3khsA1 ASN 245 H -0.02 0.02 -0.28 -0.55 8.53 7.70 3khsA1 ASN 245 HA -0.02 0.15 0.45 -0.75 4.76 4.59 3khsA1 ASN 245 HB2 -0.01 0.03 0.08 -0.04 2.88 2.94 3khsA1 ASN 245 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 3khsA1 ASN 245 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 3khsA1 ASN 245 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.67 3khsA1 CYS 246 H -0.03 0.49 -0.74 -0.55 8.50 7.67 3khsA1 CYS 246 HA -0.03 0.14 0.17 -0.75 4.58 4.11 3khsA1 CYS 246 HB2 -0.02 0.11 -0.51 -0.04 2.97 2.51 3khsA1 CYS 246 HB3 -0.02 -0.12 0.35 -0.04 2.97 3.14 3khsA1 GLU 247 H -0.03 0.11 -0.14 -0.55 8.60 8.00 3khsA1 GLU 247 HA -0.03 0.27 0.64 -0.75 4.29 4.41 3khsA1 GLU 247 HB2 -0.03 -0.04 -0.01 -0.04 2.09 1.97 3khsA1 GLU 247 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 3khsA1 GLU 247 HG2 -0.02 0.15 -0.37 -0.04 2.34 2.06 3khsA1 GLU 247 HG3 -0.02 -0.06 -0.52 -0.04 2.34 1.70 3khsA1 ALA 260 HA 0.02 0.08 0.22 -0.75 4.34 3.90 3khsA1 ALA 260 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 3khsA1 GLY 261 H 0.03 0.18 0.14 -0.55 8.43 8.23 3khsA1 GLY 261 HA2 0.05 0.07 0.44 -0.51 4.01 4.06 3khsA1 GLY 261 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 3khsA1 GLU 262 H 0.03 0.17 -0.20 -0.55 8.60 8.05 3khsA1 GLU 262 HA 0.03 0.08 0.49 -0.75 4.29 4.14 3khsA1 GLU 262 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 3khsA1 GLU 262 HB3 0.02 0.06 -0.06 -0.04 1.99 1.97 3khsA1 GLU 262 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3khsA1 GLU 262 HG3 0.02 0.05 0.01 -0.04 2.34 2.37 3khsA1 GLU 263 H 0.02 0.29 -0.19 -0.55 8.60 8.18 3khsA1 GLU 263 HA 0.02 0.06 0.47 -0.75 4.29 4.08 3khsA1 GLU 263 HB2 0.01 0.18 0.15 -0.04 2.09 2.38 3khsA1 GLU 263 HB3 -0.00 0.02 0.00 -0.04 1.99 1.97 3khsA1 GLU 263 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 3khsA1 GLU 263 HG3 0.01 -0.07 0.01 -0.04 2.34 2.26 3khsA1 ALA 264 H 0.05 0.40 -0.13 -0.55 8.40 8.17 3khsA1 ALA 264 HA 0.11 0.09 0.38 -0.75 4.34 4.17 3khsA1 ALA 264 HB3 0.12 0.04 0.08 -0.04 1.41 1.60 3khsA1 SER 265 H 0.07 0.55 -0.17 -0.55 8.46 8.36 3khsA1 SER 265 HA 0.07 -0.04 0.33 -0.75 4.49 4.10 3khsA1 SER 265 HB2 0.05 0.15 0.18 -0.04 3.95 4.29 3khsA1 SER 265 HB3 0.04 0.13 0.15 -0.04 3.93 4.22 3khsA1 ALA 266 H 0.05 0.48 -0.22 -0.55 8.40 8.17 3khsA1 ALA 266 HA 0.04 0.00 0.41 -0.75 4.34 4.03 3khsA1 ALA 266 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3khsA1 ARG 267 H 0.08 0.65 -0.05 -0.55 8.46 8.59 3khsA1 ARG 267 HA 0.08 0.02 0.38 -0.75 4.34 4.06 3khsA1 ARG 267 HB2 0.10 0.12 0.17 -0.04 1.90 2.24 3khsA1 ARG 267 HB3 0.04 -0.04 -0.07 -0.04 1.80 1.69 3khsA1 ARG 267 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.60 3khsA1 ARG 267 HG3 -0.01 0.01 0.05 -0.04 1.67 1.67 3khsA1 ARG 267 HD2 -0.27 -0.01 -0.04 -0.04 3.22 2.86 3khsA1 ARG 267 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.00 3khsA1 MET 268 H 0.28 0.72 -0.09 -0.55 8.47 8.83 3khsA1 MET 268 HA 0.07 0.00 0.37 -0.75 4.52 4.21 3khsA1 MET 268 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 3khsA1 MET 268 HB3 0.04 0.05 0.05 -0.04 2.03 2.13 3khsA1 MET 268 HG2 -0.13 -0.07 -0.07 -0.04 2.63 2.32 3khsA1 MET 268 HG3 -0.09 -0.01 -0.20 -0.04 2.56 2.22 3khsA1 MET 268 HE3 -0.80 0.03 -0.16 -0.04 2.10 1.12 3khsA1 THR 269 H 0.07 0.61 -0.20 -0.55 8.28 8.21 3khsA1 THR 269 HA 0.02 -0.03 0.35 -0.75 4.39 3.97 3khsA1 THR 269 HB 0.04 0.16 0.13 -0.04 4.32 4.61 3khsA1 THR 269 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 3khsA1 ALA 270 H 0.06 0.57 -0.18 -0.55 8.40 8.30 3khsA1 ALA 270 HA 0.03 -0.00 0.42 -0.75 4.34 4.03 3khsA1 ALA 270 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 3khsA1 LEU 271 H 0.10 0.60 -0.12 -0.55 8.37 8.40 3khsA1 LEU 271 HA 0.06 0.02 0.30 -0.75 4.35 3.97 3khsA1 LEU 271 HB2 0.19 0.04 0.04 -0.04 1.64 1.87 3khsA1 LEU 271 HB3 0.08 0.08 0.12 -0.04 1.64 1.88 3khsA1 LEU 271 HG 0.04 -0.04 -0.29 -0.04 1.64 1.31 3khsA1 LEU 271 HD13 0.08 0.03 -0.11 -0.04 0.93 0.89 3khsA1 LEU 271 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 3khsA1 VAL 272 H 0.02 0.69 -0.12 -0.55 8.24 8.27 3khsA1 VAL 272 HA 0.01 -0.01 0.34 -0.75 4.13 3.71 3khsA1 VAL 272 HB 0.00 0.10 0.06 -0.04 2.12 2.24 3khsA1 VAL 272 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.75 3khsA1 VAL 272 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 3khsA1 LYS 273 H 0.01 0.57 -0.20 -0.55 8.42 8.25 3khsA1 LYS 273 HA 0.00 0.01 0.36 -0.75 4.32 3.94 3khsA1 LYS 273 HB2 0.01 0.14 0.20 -0.04 1.87 2.19 3khsA1 LYS 273 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.66 3khsA1 LYS 273 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 3khsA1 LYS 273 HG3 0.01 0.12 0.06 -0.04 1.46 1.60 3khsA1 LYS 273 HD2 0.01 0.01 0.00 -0.04 1.69 1.66 3khsA1 LYS 273 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 3khsA1 LYS 273 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3khsA1 LYS 273 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 3khsA1 LEU 274 H 0.01 0.68 -0.06 -0.55 8.37 8.45 3khsA1 LEU 274 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 3khsA1 LEU 274 HB2 0.01 0.13 0.11 -0.04 1.64 1.85 3khsA1 LEU 274 HB3 0.01 0.05 0.01 -0.04 1.64 1.68 3khsA1 LEU 274 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 3khsA1 LEU 274 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3khsA1 LEU 274 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 3khsA1 VAL 275 H 0.01 0.52 -0.35 -0.55 8.24 7.87 3khsA1 VAL 275 HA -0.00 0.01 0.41 -0.75 4.13 3.79 3khsA1 VAL 275 HB 0.03 0.13 0.10 -0.04 2.12 2.34 3khsA1 VAL 275 HG13 0.10 -0.03 -0.20 -0.04 0.97 0.81 3khsA1 VAL 275 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.80 3khsA1 ILE 276 H 0.00 0.60 -0.15 -0.55 8.25 8.15 3khsA1 ILE 276 HA 0.01 -0.00 0.40 -0.75 4.18 3.83 3khsA1 ILE 276 HB -0.01 0.10 0.06 -0.04 1.89 2.01 3khsA1 ILE 276 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.33 3khsA1 ILE 276 HG13 0.01 0.28 0.04 -0.04 1.21 1.50 3khsA1 ILE 276 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3khsA1 ILE 276 HD13 -0.00 -0.03 -0.15 -0.04 0.88 0.66 3khsA1 GLU 277 H -0.03 0.43 -0.31 -0.55 8.60 8.14 3khsA1 GLU 277 HA -0.04 0.09 0.45 -0.75 4.29 4.03 3khsA1 GLU 277 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 3khsA1 GLU 277 HB3 -0.05 0.13 0.15 -0.04 1.99 2.18 3khsA1 GLU 277 HG2 -0.05 -0.01 -0.08 -0.04 2.34 2.15 3khsA1 GLU 277 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.29 3khsA1 LYS 278 H -0.13 0.47 -0.11 -0.55 8.42 8.10 3khsA1 LYS 278 HA -0.23 0.01 0.36 -0.75 4.32 3.71 3khsA1 LYS 278 HB2 -0.49 0.09 0.06 -0.04 1.87 1.50 3khsA1 LYS 278 HB3 -0.77 -0.08 0.03 -0.04 1.79 0.93 3khsA1 LYS 278 HG2 -0.16 -0.06 0.02 -0.04 1.46 1.22 3khsA1 LYS 278 HG3 -0.12 0.37 0.13 -0.04 1.46 1.80 3khsA1 LYS 278 HD2 -0.07 0.01 0.01 -0.04 1.69 1.61 3khsA1 LYS 278 HD3 -0.15 -0.07 0.00 -0.04 1.68 1.42 3khsA1 LYS 278 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 3khsA1 LYS 278 HE3 0.01 -0.06 -0.14 -0.04 2.99 2.76 3khsA1 ILE 279 H -0.12 0.35 -0.50 -0.55 8.25 7.43 3khsA1 ILE 279 HA 0.01 -0.02 0.46 -0.75 4.18 3.87 3khsA1 ILE 279 HB 0.01 0.17 0.13 -0.04 1.89 2.15 3khsA1 ILE 279 HG12 0.27 -0.12 -0.04 -0.04 1.49 1.57 3khsA1 ILE 279 HG13 0.09 0.28 0.02 -0.04 1.21 1.56 3khsA1 ILE 279 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.78 3khsA1 ILE 279 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.77 3khsA1 ARG 280 H -0.05 0.47 -0.14 -0.55 8.46 8.19 3khsA1 ARG 280 HA -0.01 0.02 0.43 -0.75 4.34 4.02 3khsA1 ARG 280 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 3khsA1 ARG 280 HB3 -0.03 0.10 0.12 -0.04 1.80 1.95 3khsA1 ARG 280 HG2 -0.02 -0.05 -0.12 -0.04 1.67 1.44 3khsA1 ARG 280 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.63 3khsA1 ARG 280 HD2 -0.01 -0.11 0.03 -0.04 3.22 3.09 3khsA1 ARG 280 HD3 -0.01 0.21 0.10 -0.04 3.22 3.47 3khsA1 GLY 281 H -0.07 0.26 -0.42 -0.55 8.43 7.65 3khsA1 GLY 281 HA2 -0.02 0.10 0.67 -0.51 4.01 4.25 3khsA1 GLY 281 HA3 -0.04 -0.06 0.31 -0.51 4.01 3.70 3khsA1 GLU 282 H -0.00 0.36 -0.57 -0.55 8.60 7.84 3khsA1 GLU 282 HA 0.05 0.05 0.65 -0.75 4.29 4.28 3khsA1 GLU 282 HB2 0.11 0.07 0.09 -0.04 2.09 2.32 3khsA1 GLU 282 HB3 0.07 0.18 0.08 -0.04 1.99 2.28 3khsA1 GLU 282 HG2 0.08 -0.10 0.08 -0.04 2.34 2.35 3khsA1 GLU 282 HG3 0.16 -0.04 0.08 -0.04 2.34 2.50 3khsA1 LEU 283 H 0.05 0.11 0.05 -0.55 8.37 8.04 3khsA1 LEU 283 HA 0.03 0.02 0.16 -0.75 4.35 3.80 3khsA1 LEU 283 HB2 0.02 0.16 0.21 -0.04 1.64 1.99 3khsA1 LEU 283 HB3 0.01 0.08 0.18 -0.04 1.64 1.87 3khsA1 LEU 283 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 3khsA1 LEU 283 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3khsA1 LEU 283 HD23 0.01 0.00 0.04 -0.04 0.89 0.90