============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 -40.940 -10.847 11.824 -99.200 -91.000 TYR 29 0.840 -20.235 -17.910 16.115 -99.200 -91.000 TYR 34 0.840 -23.636 -12.271 27.456 -99.200 -91.000 HIS 37 0.900 -33.869 -1.370 23.696 -99.200 -91.000 HIS 41 0.900 -38.469 -1.104 20.803 -99.200 -91.000 TYR 44 0.840 -43.984 -15.458 19.522 -99.200 -91.000 PHE 56 1.000 -33.139 -10.161 24.391 -99.200 -91.000 PHE 71 1.000 -23.476 -2.441 18.940 -99.200 -91.000 HIS 74 0.900 -35.254 -1.167 18.354 -99.200 -91.000 PHE 92 1.000 -21.514 -11.645 14.603 -99.200 -91.000 HIS 103 0.900 -27.783 5.852 13.545 -99.200 -91.000 HIS 121 0.900 -43.007 10.263 18.860 -99.200 -91.000 HIS 124 0.900 -37.975 4.170 19.507 -99.200 -91.000 TYR 134 0.840 -24.205 17.676 15.568 -99.200 -91.000 TYR 142 0.840 -30.165 22.647 18.526 -99.200 -91.000 TRP 151 1.040 -45.482 26.616 15.922 -99.200 -91.000 TRP6 151 1.020 -44.861 26.892 13.655 -99.200 -91.000 PHE 163 1.000 -36.233 17.873 7.298 -99.200 -91.000 PHE 185 1.000 -35.547 26.903 12.451 -99.200 -91.000 TYR 198 0.840 -39.685 -1.341 3.378 -99.200 -91.000 PHE 243 1.000 -60.212 -2.653 21.501 -99.200 -91.000 TRP 255 1.040 -61.725 -5.393 23.871 -99.200 -91.000 TRP6 255 1.020 -59.414 -5.829 23.604 -99.200 -91.000 PHE 302 1.000 -32.729 -3.571 4.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kelB1 MET 1 HA 0.01 0.03 0.28 -0.75 4.52 4.08 3kelB1 MET 1 HB2 0.01 0.06 -0.02 -0.04 2.15 2.16 3kelB1 MET 1 HB3 0.01 -0.07 -0.25 -0.04 2.03 1.68 3kelB1 MET 1 HG2 0.02 -0.09 -0.53 -0.04 2.63 1.99 3kelB1 MET 1 HG3 0.02 0.00 -0.37 -0.04 2.56 2.17 3kelB1 MET 1 HE3 0.01 -0.04 -0.18 -0.04 2.10 1.86 3kelB1 GLN 2 H 0.01 0.64 0.28 -0.55 8.47 8.85 3kelB1 GLN 2 HA 0.01 0.04 0.68 -0.75 4.36 4.33 3kelB1 GLN 2 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 3kelB1 GLN 2 HB3 0.01 0.05 0.25 -0.04 2.02 2.30 3kelB1 GLN 2 HG2 0.01 -0.07 -0.38 -0.04 2.40 1.92 3kelB1 GLN 2 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 3kelB1 GLN 2 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 3kelB1 GLN 2 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 3kelB1 ILE 3 H 0.01 0.23 0.13 -0.55 8.25 8.07 3kelB1 ILE 3 HA 0.02 0.30 0.97 -0.75 4.18 4.71 3kelB1 ILE 3 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 3kelB1 ILE 3 HG12 0.01 0.01 -0.17 -0.04 1.49 1.30 3kelB1 ILE 3 HG13 0.01 0.06 -0.23 -0.04 1.21 1.00 3kelB1 ILE 3 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 3kelB1 ILE 3 HD13 0.00 0.03 -0.16 -0.04 0.88 0.71 3kelB1 LEU 4 H 0.02 0.71 0.36 -0.55 8.37 8.90 3kelB1 LEU 4 HA 0.01 0.30 1.05 -0.75 4.35 4.96 3kelB1 LEU 4 HB2 0.01 -0.07 0.04 -0.04 1.64 1.58 3kelB1 LEU 4 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 3kelB1 LEU 4 HG 0.01 -0.01 -0.25 -0.04 1.64 1.36 3kelB1 LEU 4 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 3kelB1 LEU 4 HD23 0.01 0.02 -0.10 -0.04 0.89 0.79 3kelB1 LEU 5 H 0.01 0.63 0.25 -0.55 8.37 8.71 3kelB1 LEU 5 HA 0.01 0.21 1.08 -0.75 4.35 4.89 3kelB1 LEU 5 HB2 0.00 -0.06 0.02 -0.04 1.64 1.56 3kelB1 LEU 5 HB3 0.00 0.03 -0.00 -0.04 1.64 1.63 3kelB1 LEU 5 HG 0.00 -0.01 -0.35 -0.04 1.64 1.24 3kelB1 LEU 5 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.73 3kelB1 LEU 5 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 3kelB1 ALA 6 H 0.01 0.55 0.32 -0.55 8.40 8.73 3kelB1 ALA 6 HA 0.01 0.10 0.48 -0.75 4.34 4.18 3kelB1 ALA 6 HB3 0.01 -0.04 -0.02 -0.04 1.41 1.32 3kelB1 ASN 7 H 0.01 0.24 0.08 -0.55 8.53 8.32 3kelB1 ASN 7 HA 0.01 -0.10 0.50 -0.75 4.76 4.42 3kelB1 ASN 7 HB2 0.01 0.08 -0.38 -0.04 2.88 2.55 3kelB1 ASN 7 HB3 0.01 0.04 -0.18 -0.04 2.79 2.62 3kelB1 ASN 7 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.90 3kelB1 ASN 7 HD22 0.01 0.05 -0.08 -0.04 7.74 7.67 3kelB1 PRO 8 HA 0.02 0.11 0.35 -0.51 4.44 4.41 3kelB1 PRO 8 HB2 0.04 0.02 -0.02 -0.04 2.28 2.27 3kelB1 PRO 8 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 3kelB1 PRO 8 HG2 0.02 -0.07 -0.21 -0.04 2.03 1.73 3kelB1 PRO 8 HG3 0.04 -0.03 -0.01 -0.04 2.03 1.99 3kelB1 PRO 8 HD2 0.02 0.12 0.36 -0.04 3.68 4.14 3kelB1 PRO 8 HD3 0.03 0.25 0.21 -0.04 3.65 4.09 3kelB1 ARG 9 H 0.03 0.33 0.18 -0.55 8.46 8.44 3kelB1 ARG 9 HA 0.02 0.09 0.59 -0.75 4.34 4.29 3kelB1 ARG 9 HB2 0.02 -0.30 0.20 -0.04 1.90 1.77 3kelB1 ARG 9 HB3 0.02 0.16 -0.20 -0.04 1.80 1.74 3kelB1 ARG 9 HG2 0.01 0.03 -0.02 -0.04 1.67 1.66 3kelB1 ARG 9 HG3 0.01 -0.07 -0.24 -0.04 1.67 1.32 3kelB1 ARG 9 HD2 0.01 -0.16 -0.08 -0.04 3.22 2.95 3kelB1 ARG 9 HD3 0.01 0.29 0.02 -0.04 3.22 3.49 3kelB1 GLY 10 H 0.05 0.46 0.14 -0.55 8.43 8.53 3kelB1 GLY 10 HA2 0.11 0.13 0.20 -0.51 4.01 3.94 3kelB1 GLY 10 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 3kelB1 PHE 11 H 0.28 0.08 0.10 -0.55 8.34 8.25 3kelB1 PHE 11 HA 0.03 0.21 0.41 -0.75 4.62 4.52 3kelB1 PHE 11 HB2 0.03 0.01 0.13 -0.04 3.15 3.27 3kelB1 PHE 11 HB3 0.03 0.07 -0.04 -0.04 3.06 3.08 3kelB1 PHE 11 HD2 0.04 0.04 -0.14 -0.04 7.28 7.17 3kelB1 PHE 11 HE2 0.06 0.04 -0.36 -0.04 7.38 7.09 3kelB1 PHE 11 HZ 0.08 0.00 -0.07 -0.04 7.32 7.30 3kelB1 CYS 12 H -0.00 0.07 0.29 -0.55 8.50 8.31 3kelB1 CYS 12 HA 0.09 0.29 0.79 -0.75 4.58 4.99 3kelB1 CYS 12 HB2 -0.02 -0.13 0.23 -0.04 2.97 3.01 3kelB1 CYS 12 HB3 -0.06 0.12 0.13 -0.04 2.97 3.11 3kelB1 ALA 13 H 0.21 0.14 0.18 -0.55 8.40 8.38 3kelB1 ALA 13 HA 0.02 0.21 0.47 -0.75 4.34 4.29 3kelB1 ALA 13 HB3 -0.31 0.05 -0.00 -0.04 1.41 1.11 3kelB1 GLY 14 H 0.21 0.00 -0.01 -0.55 8.43 8.08 3kelB1 GLY 14 HA2 0.25 0.22 0.50 -0.51 4.01 4.46 3kelB1 GLY 14 HA3 0.12 -0.02 0.36 -0.51 4.01 3.96 3kelB1 VAL 15 H -0.06 0.01 -0.16 -0.55 8.24 7.48 3kelB1 VAL 15 HA -0.16 0.07 0.46 -0.75 4.13 3.75 3kelB1 VAL 15 HB -0.31 -0.02 0.16 -0.04 2.12 1.91 3kelB1 VAL 15 HG13 -0.82 0.03 -0.13 -0.04 0.97 0.01 3kelB1 VAL 15 HG23 -0.13 -0.03 -0.11 -0.04 0.95 0.64 3kelB1 ASP 16 H -0.14 0.38 -0.15 -0.55 8.40 7.94 3kelB1 ASP 16 HA -0.12 0.00 0.37 -0.75 4.63 4.13 3kelB1 ASP 16 HB2 0.06 0.14 0.13 -0.04 2.71 3.00 3kelB1 ASP 16 HB3 0.05 0.09 0.05 -0.04 2.70 2.86 3kelB1 ARG 17 H 0.03 0.33 -0.25 -0.55 8.46 8.03 3kelB1 ARG 17 HA 0.04 0.06 0.45 -0.75 4.34 4.14 3kelB1 ARG 17 HB2 0.13 0.21 0.16 -0.04 1.90 2.36 3kelB1 ARG 17 HB3 0.09 -0.01 0.20 -0.04 1.80 2.03 3kelB1 ARG 17 HG2 0.03 -0.02 -0.30 -0.04 1.67 1.33 3kelB1 ARG 17 HG3 0.04 -0.06 -0.20 -0.04 1.67 1.42 3kelB1 ARG 17 HD2 0.13 0.05 -0.40 -0.04 3.22 2.96 3kelB1 ARG 17 HD3 0.04 -0.14 -0.06 -0.04 3.22 3.02 3kelB1 ALA 18 H -0.02 0.53 -0.00 -0.55 8.40 8.36 3kelB1 ALA 18 HA 0.00 0.07 0.42 -0.75 4.34 4.08 3kelB1 ALA 18 HB3 -0.04 0.00 0.15 -0.04 1.41 1.48 3kelB1 ILE 19 H -0.05 0.61 -0.10 -0.55 8.25 8.16 3kelB1 ILE 19 HA 0.04 -0.03 0.39 -0.75 4.18 3.82 3kelB1 ILE 19 HB 0.04 0.12 0.12 -0.04 1.89 2.12 3kelB1 ILE 19 HG12 -0.16 0.36 0.10 -0.04 1.49 1.75 3kelB1 ILE 19 HG13 -0.04 -0.07 -0.02 -0.04 1.21 1.04 3kelB1 ILE 19 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.91 3kelB1 ILE 19 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.79 3kelB1 SER 20 H 0.02 0.51 -0.14 -0.55 8.46 8.30 3kelB1 SER 20 HA 0.02 -0.03 0.41 -0.75 4.49 4.14 3kelB1 SER 20 HB2 0.02 0.12 0.17 -0.04 3.95 4.21 3kelB1 SER 20 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 3kelB1 ILE 21 H -0.01 0.47 -0.33 -0.55 8.25 7.83 3kelB1 ILE 21 HA -0.09 0.05 0.44 -0.75 4.18 3.83 3kelB1 ILE 21 HB -0.00 0.16 0.18 -0.04 1.89 2.18 3kelB1 ILE 21 HG12 -0.06 -0.04 0.02 -0.04 1.49 1.37 3kelB1 ILE 21 HG13 -0.01 0.15 0.01 -0.04 1.21 1.32 3kelB1 ILE 21 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.60 3kelB1 ILE 21 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 3kelB1 VAL 22 H 0.00 0.37 -0.09 -0.55 8.24 7.97 3kelB1 VAL 22 HA -0.02 0.07 0.37 -0.75 4.13 3.79 3kelB1 VAL 22 HB 0.03 0.04 0.15 -0.04 2.12 2.30 3kelB1 VAL 22 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3kelB1 VAL 22 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 3kelB1 GLU 23 H 0.00 0.57 0.01 -0.55 8.60 8.64 3kelB1 GLU 23 HA -0.01 0.02 0.35 -0.75 4.29 3.91 3kelB1 GLU 23 HB2 0.00 0.05 0.13 -0.04 2.09 2.22 3kelB1 GLU 23 HB3 0.00 -0.00 0.00 -0.04 1.99 1.95 3kelB1 GLU 23 HG2 0.03 -0.03 0.01 -0.04 2.34 2.30 3kelB1 GLU 23 HG3 0.03 0.23 0.04 -0.04 2.34 2.60 3kelB1 ASN 24 H -0.04 0.67 -0.14 -0.55 8.53 8.47 3kelB1 ASN 24 HA -0.07 -0.02 0.48 -0.75 4.76 4.41 3kelB1 ASN 24 HB2 -0.10 0.03 0.21 -0.04 2.88 2.98 3kelB1 ASN 24 HB3 -0.11 0.18 0.14 -0.04 2.79 2.95 3kelB1 ASN 24 HD21 -0.03 -0.22 0.03 -0.04 7.03 6.77 3kelB1 ASN 24 HD22 -0.06 0.21 0.02 -0.04 7.74 7.86 3kelB1 ALA 25 H -0.08 0.53 -0.15 -0.55 8.40 8.14 3kelB1 ALA 25 HA -0.00 0.02 0.40 -0.75 4.34 4.01 3kelB1 ALA 25 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3kelB1 LEU 26 H -0.02 0.48 -0.29 -0.55 8.37 7.99 3kelB1 LEU 26 HA 0.01 0.12 0.25 -0.75 4.35 3.97 3kelB1 LEU 26 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 3kelB1 LEU 26 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 3kelB1 LEU 26 HG -0.03 0.02 -0.09 -0.04 1.64 1.49 3kelB1 LEU 26 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 3kelB1 LEU 26 HD23 -0.05 0.04 -0.27 -0.04 0.89 0.58 3kelB1 ALA 27 H -0.05 0.49 -0.06 -0.55 8.40 8.24 3kelB1 ALA 27 HA -0.04 0.01 0.44 -0.75 4.34 3.99 3kelB1 ALA 27 HB3 -0.06 -0.02 0.11 -0.04 1.41 1.41 3kelB1 ILE 28 H -0.17 0.70 -0.07 -0.55 8.25 8.17 3kelB1 ILE 28 HA -0.22 0.04 0.55 -0.75 4.18 3.79 3kelB1 ILE 28 HB -0.64 0.02 0.11 -0.04 1.89 1.33 3kelB1 ILE 28 HG12 -0.20 -0.08 -0.02 -0.04 1.49 1.15 3kelB1 ILE 28 HG13 -0.19 0.07 0.09 -0.04 1.21 1.13 3kelB1 ILE 28 HG23 -0.80 -0.01 -0.07 -0.04 0.93 0.01 3kelB1 ILE 28 HD13 -0.19 0.02 -0.08 -0.04 0.88 0.59 3kelB1 TYR 29 H -0.09 0.56 -0.02 -0.55 8.29 8.19 3kelB1 TYR 29 HA 0.01 0.14 0.97 -0.75 4.56 4.92 3kelB1 TYR 29 HB2 0.02 0.14 0.08 -0.04 3.06 3.25 3kelB1 TYR 29 HB3 0.03 -0.04 0.12 -0.04 2.98 3.05 3kelB1 TYR 29 HD2 0.03 0.03 0.02 -0.04 7.15 7.19 3kelB1 TYR 29 HE2 0.04 -0.06 -0.05 -0.04 6.85 6.74 3kelB1 GLY 30 H 0.02 0.29 -0.12 -0.55 8.43 8.07 3kelB1 GLY 30 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 3kelB1 GLY 30 HA3 0.03 0.04 0.47 -0.51 4.01 4.03 3kelB1 ALA 31 H -0.00 0.05 0.17 -0.55 8.40 8.07 3kelB1 ALA 31 HA -0.04 -0.02 0.46 -0.75 4.34 3.99 3kelB1 ALA 31 HB3 -0.04 0.03 0.17 -0.04 1.41 1.52 3kelB1 PRO 32 HA -0.14 0.13 0.47 -0.51 4.44 4.40 3kelB1 PRO 32 HB2 -0.52 -0.03 -0.02 -0.04 2.28 1.67 3kelB1 PRO 32 HB3 -0.17 0.01 0.10 -0.04 2.02 1.92 3kelB1 PRO 32 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 3kelB1 PRO 32 HG3 0.01 -0.02 0.08 -0.04 2.03 2.06 3kelB1 PRO 32 HD2 0.02 0.12 0.37 -0.04 3.68 4.15 3kelB1 PRO 32 HD3 -0.01 0.04 0.16 -0.04 3.65 3.80 3kelB1 ILE 33 H -0.23 0.29 0.19 -0.55 8.25 7.95 3kelB1 ILE 33 HA -0.00 0.21 0.86 -0.75 4.18 4.50 3kelB1 ILE 33 HB -0.10 -0.12 0.01 -0.04 1.89 1.64 3kelB1 ILE 33 HG12 -0.01 0.10 -0.41 -0.04 1.49 1.12 3kelB1 ILE 33 HG13 0.02 -0.10 -0.39 -0.04 1.21 0.70 3kelB1 ILE 33 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 3kelB1 ILE 33 HD13 0.11 0.06 -0.08 -0.04 0.88 0.93 3kelB1 TYR 34 H 0.21 0.62 0.28 -0.55 8.29 8.84 3kelB1 TYR 34 HA -0.12 0.23 1.04 -0.75 4.56 4.95 3kelB1 TYR 34 HB2 -0.04 0.10 0.17 -0.04 3.06 3.26 3kelB1 TYR 34 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.82 3kelB1 TYR 34 HD2 -0.02 0.03 -0.01 -0.04 7.15 7.10 3kelB1 TYR 34 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 3kelB1 VAL 35 H -0.12 0.69 0.37 -0.55 8.24 8.63 3kelB1 VAL 35 HA 0.05 0.17 1.05 -0.75 4.13 4.65 3kelB1 VAL 35 HB -0.47 -0.09 -0.02 -0.04 2.12 1.50 3kelB1 VAL 35 HG13 0.23 0.02 -0.21 -0.04 0.97 0.97 3kelB1 VAL 35 HG23 -0.21 0.01 -0.25 -0.04 0.95 0.45 3kelB1 ARG 36 H 0.20 0.59 0.24 -0.55 8.46 8.94 3kelB1 ARG 36 HA 0.20 0.16 0.70 -0.75 4.34 4.65 3kelB1 ARG 36 HB2 0.24 0.01 -0.04 -0.04 1.90 2.07 3kelB1 ARG 36 HB3 0.33 -0.09 0.21 -0.04 1.80 2.22 3kelB1 ARG 36 HG2 0.19 -0.04 -0.21 -0.04 1.67 1.57 3kelB1 ARG 36 HG3 0.16 0.08 -0.19 -0.04 1.67 1.69 3kelB1 ARG 36 HD2 0.20 -0.00 -0.09 -0.04 3.22 3.29 3kelB1 ARG 36 HD3 0.14 -0.07 -0.04 -0.04 3.22 3.21 3kelB1 HIS 37 H 0.25 0.48 0.23 -0.55 8.41 8.83 3kelB1 HIS 37 HA 0.13 -0.02 0.32 -0.75 4.63 4.31 3kelB1 HIS 37 HB2 0.11 0.01 -0.15 -0.04 3.26 3.19 3kelB1 HIS 37 HB3 0.17 0.25 0.33 -0.04 3.20 3.91 3kelB1 HIS 37 HD2 0.19 0.41 -0.14 -0.04 6.97 7.39 3kelB1 HIS 37 HE1 -0.10 0.01 0.05 -0.04 7.75 7.67 3kelB1 GLU 38 H -0.67 0.07 0.05 -0.55 8.60 7.50 3kelB1 GLU 38 HA -0.26 0.05 0.37 -0.75 4.29 3.70 3kelB1 GLU 38 HB2 -0.02 -0.07 -0.00 -0.04 2.09 1.95 3kelB1 GLU 38 HB3 -0.04 0.12 0.00 -0.04 1.99 2.03 3kelB1 GLU 38 HG2 -0.43 0.07 0.03 -0.04 2.34 1.97 3kelB1 GLU 38 HG3 -0.36 0.02 0.06 -0.04 2.34 2.02 3kelB1 VAL 39 H 0.36 0.15 0.14 -0.55 8.24 8.34 3kelB1 VAL 39 HA 0.25 0.08 0.33 -0.75 4.13 4.03 3kelB1 VAL 39 HB 0.31 0.12 0.05 -0.04 2.12 2.56 3kelB1 VAL 39 HG13 0.16 -0.01 -0.05 -0.04 0.97 1.03 3kelB1 VAL 39 HG23 0.09 0.02 -0.13 -0.04 0.95 0.89 3kelB1 VAL 40 H 0.12 0.23 -0.08 -0.55 8.24 7.97 3kelB1 VAL 40 HA 0.01 0.11 0.62 -0.75 4.13 4.12 3kelB1 VAL 40 HB 0.00 -0.10 0.03 -0.04 2.12 2.01 3kelB1 VAL 40 HG13 -0.09 0.02 -0.14 -0.04 0.97 0.72 3kelB1 VAL 40 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 3kelB1 HIS 41 H 0.15 0.10 0.03 -0.55 8.41 8.15 3kelB1 HIS 41 HA 0.04 0.20 0.56 -0.75 4.63 4.68 3kelB1 HIS 41 HB2 0.14 -0.14 0.16 -0.04 3.26 3.39 3kelB1 HIS 41 HB3 0.05 -0.05 -0.18 -0.04 3.20 2.98 3kelB1 HIS 41 HD2 0.04 0.05 -0.25 -0.04 6.97 6.77 3kelB1 HIS 41 HE1 -0.81 -0.07 0.11 -0.04 7.75 6.94 3kelB1 ASN 42 H 0.10 0.59 -0.02 -0.55 8.53 8.66 3kelB1 ASN 42 HA 0.11 0.03 0.74 -0.75 4.76 4.88 3kelB1 ASN 42 HB2 0.15 0.03 -0.28 -0.04 2.88 2.73 3kelB1 ASN 42 HB3 0.15 0.00 0.07 -0.04 2.79 2.97 3kelB1 ASN 42 HD21 0.13 0.11 0.03 -0.04 7.03 7.25 3kelB1 ASN 42 HD22 0.13 -0.07 -0.01 -0.04 7.74 7.74 3kelB1 ARG 43 H 0.07 0.16 0.11 -0.55 8.46 8.24 3kelB1 ARG 43 HA -0.01 0.11 0.40 -0.75 4.34 4.09 3kelB1 ARG 43 HB2 0.02 -0.02 0.14 -0.04 1.90 2.01 3kelB1 ARG 43 HB3 0.07 -0.02 0.13 -0.04 1.80 1.94 3kelB1 ARG 43 HG2 0.03 0.04 -0.16 -0.04 1.67 1.54 3kelB1 ARG 43 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 3kelB1 ARG 43 HD2 0.02 0.10 -0.01 -0.04 3.22 3.29 3kelB1 ARG 43 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 3kelB1 TYR 44 H 0.20 0.07 -0.09 -0.55 8.29 7.92 3kelB1 TYR 44 HA 0.02 0.15 0.41 -0.75 4.56 4.39 3kelB1 TYR 44 HB2 0.03 0.07 0.10 -0.04 3.06 3.22 3kelB1 TYR 44 HB3 0.05 -0.08 0.11 -0.04 2.98 3.01 3kelB1 TYR 44 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 3kelB1 TYR 44 HE2 0.02 0.04 -0.03 -0.04 6.85 6.83 3kelB1 VAL 45 H 0.18 0.05 -0.19 -0.55 8.24 7.73 3kelB1 VAL 45 HA -0.04 0.12 0.46 -0.75 4.13 3.91 3kelB1 VAL 45 HB 0.11 0.01 0.15 -0.04 2.12 2.36 3kelB1 VAL 45 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 3kelB1 VAL 45 HG23 0.31 0.00 0.06 -0.04 0.95 1.28 3kelB1 VAL 46 H -0.02 0.49 0.01 -0.55 8.24 8.17 3kelB1 VAL 46 HA -0.09 0.02 0.42 -0.75 4.13 3.73 3kelB1 VAL 46 HB -0.16 0.03 0.16 -0.04 2.12 2.11 3kelB1 VAL 46 HG13 -0.70 0.02 -0.09 -0.04 0.97 0.16 3kelB1 VAL 46 HG23 -0.27 -0.03 0.11 -0.04 0.95 0.72 3kelB1 ASP 47 H -0.07 0.59 -0.10 -0.55 8.40 8.27 3kelB1 ASP 47 HA -0.02 0.06 0.45 -0.75 4.63 4.36 3kelB1 ASP 47 HB2 -0.07 0.05 0.18 -0.04 2.71 2.83 3kelB1 ASP 47 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 3kelB1 SER 48 H -0.18 0.43 -0.15 -0.55 8.46 8.02 3kelB1 SER 48 HA -0.11 0.06 0.45 -0.75 4.49 4.14 3kelB1 SER 48 HB2 -0.17 0.03 0.20 -0.04 3.95 3.96 3kelB1 SER 48 HB3 -0.14 -0.00 0.03 -0.04 3.93 3.77 3kelB1 LEU 49 H 0.03 0.53 -0.04 -0.55 8.37 8.35 3kelB1 LEU 49 HA 0.03 0.08 0.44 -0.75 4.35 4.15 3kelB1 LEU 49 HB2 0.32 0.04 0.14 -0.04 1.64 2.10 3kelB1 LEU 49 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.70 3kelB1 LEU 49 HG 0.09 0.05 0.07 -0.04 1.64 1.80 3kelB1 LEU 49 HD13 0.19 -0.04 -0.03 -0.04 0.93 1.01 3kelB1 LEU 49 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 3kelB1 ARG 50 H 0.16 0.46 -0.18 -0.55 8.46 8.35 3kelB1 ARG 50 HA 0.09 0.29 0.54 -0.75 4.34 4.52 3kelB1 ARG 50 HB2 0.28 -0.05 0.15 -0.04 1.90 2.24 3kelB1 ARG 50 HB3 0.08 0.07 0.19 -0.04 1.80 2.10 3kelB1 ARG 50 HG2 0.05 0.02 -0.10 -0.04 1.67 1.60 3kelB1 ARG 50 HG3 0.11 0.11 0.13 -0.04 1.67 1.98 3kelB1 ARG 50 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 3kelB1 ARG 50 HD3 0.06 -0.00 0.02 -0.04 3.22 3.25 3kelB1 GLU 51 H 0.02 0.40 -0.21 -0.55 8.60 8.26 3kelB1 GLU 51 HA 0.00 0.04 0.46 -0.75 4.29 4.04 3kelB1 GLU 51 HB2 -0.01 0.01 0.16 -0.04 2.09 2.20 3kelB1 GLU 51 HB3 -0.02 0.11 0.15 -0.04 1.99 2.19 3kelB1 GLU 51 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.40 3kelB1 GLU 51 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.25 3kelB1 ARG 52 H 0.00 0.21 -0.49 -0.55 8.46 7.63 3kelB1 ARG 52 HA -0.01 0.13 0.74 -0.75 4.34 4.45 3kelB1 ARG 52 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 3kelB1 ARG 52 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 3kelB1 ARG 52 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.64 3kelB1 ARG 52 HG3 -0.01 -0.10 -0.00 -0.04 1.67 1.52 3kelB1 ARG 52 HD2 -0.01 -0.07 -0.00 -0.04 3.22 3.10 3kelB1 ARG 52 HD3 -0.01 0.03 0.06 -0.04 3.22 3.26 3kelB1 GLY 53 H -0.02 0.35 -0.38 -0.55 8.43 7.83 3kelB1 GLY 53 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 3kelB1 GLY 53 HA3 -0.05 0.15 0.92 -0.51 4.01 4.52 3kelB1 ALA 54 H -0.06 0.50 0.13 -0.55 8.40 8.41 3kelB1 ALA 54 HA -0.24 0.15 0.63 -0.75 4.34 4.12 3kelB1 ALA 54 HB3 -0.28 -0.06 -0.17 -0.04 1.41 0.87 3kelB1 ILE 55 H -0.41 0.69 0.36 -0.55 8.25 8.34 3kelB1 ILE 55 HA -0.12 0.14 0.94 -0.75 4.18 4.39 3kelB1 ILE 55 HB -0.62 -0.02 0.10 -0.04 1.89 1.30 3kelB1 ILE 55 HG12 -0.15 0.03 -0.13 -0.04 1.49 1.20 3kelB1 ILE 55 HG13 -0.34 0.12 -0.17 -0.04 1.21 0.79 3kelB1 ILE 55 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3kelB1 ILE 55 HD13 -0.33 -0.00 -0.04 -0.04 0.88 0.47 3kelB1 PHE 56 H 0.17 0.18 0.10 -0.55 8.34 8.24 3kelB1 PHE 56 HA 0.06 0.32 0.90 -0.75 4.62 5.15 3kelB1 PHE 56 HB2 0.01 -0.01 0.10 -0.04 3.15 3.20 3kelB1 PHE 56 HB3 0.02 -0.06 -0.10 -0.04 3.06 2.87 3kelB1 PHE 56 HD2 0.02 0.16 -0.17 -0.04 7.28 7.25 3kelB1 PHE 56 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 3kelB1 PHE 56 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.25 3kelB1 ILE 57 H 0.17 0.61 0.35 -0.55 8.25 8.83 3kelB1 ILE 57 HA 0.12 0.20 0.92 -0.75 4.18 4.67 3kelB1 ILE 57 HB 0.10 -0.10 0.01 -0.04 1.89 1.86 3kelB1 ILE 57 HG12 0.15 0.09 -0.21 -0.04 1.49 1.47 3kelB1 ILE 57 HG13 0.16 0.11 -0.08 -0.04 1.21 1.36 3kelB1 ILE 57 HG23 0.17 0.04 -0.26 -0.04 0.93 0.83 3kelB1 ILE 57 HD13 0.12 -0.02 -0.51 -0.04 0.88 0.43 3kelB1 GLU 58 H 0.08 0.15 0.16 -0.55 8.60 8.44 3kelB1 GLU 58 HA 0.11 0.13 0.85 -0.75 4.29 4.62 3kelB1 GLU 58 HB2 0.06 0.02 0.12 -0.04 2.09 2.24 3kelB1 GLU 58 HB3 0.06 0.02 0.02 -0.04 1.99 2.04 3kelB1 GLU 58 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.30 3kelB1 GLU 58 HG3 0.06 0.01 -0.07 -0.04 2.34 2.31 3kelB1 GLN 59 H 0.06 0.12 0.10 -0.55 8.47 8.21 3kelB1 GLN 59 HA 0.06 0.23 0.96 -0.75 4.36 4.86 3kelB1 GLN 59 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 3kelB1 GLN 59 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 3kelB1 GLN 59 HG2 0.03 0.09 -0.10 -0.04 2.40 2.39 3kelB1 GLN 59 HG3 0.04 -0.06 -0.21 -0.04 2.39 2.12 3kelB1 GLN 59 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 3kelB1 GLN 59 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 3kelB1 ILE 60 H 0.05 0.20 0.08 -0.55 8.25 8.04 3kelB1 ILE 60 HA 0.04 0.10 0.26 -0.75 4.18 3.83 3kelB1 ILE 60 HB 0.03 -0.01 -0.00 -0.04 1.89 1.87 3kelB1 ILE 60 HG12 0.09 -0.08 0.05 -0.04 1.49 1.51 3kelB1 ILE 60 HG13 0.12 0.09 -0.02 -0.04 1.21 1.36 3kelB1 ILE 60 HG23 0.02 0.04 -0.18 -0.04 0.93 0.77 3kelB1 ILE 60 HD13 0.19 0.00 -0.12 -0.04 0.88 0.91 3kelB1 SER 61 H 0.01 -0.01 -0.33 -0.55 8.46 7.59 3kelB1 SER 61 HA -0.02 0.16 0.29 -0.75 4.49 4.17 3kelB1 SER 61 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 3kelB1 SER 61 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 3kelB1 GLU 62 H 0.00 0.36 -0.57 -0.55 8.60 7.85 3kelB1 GLU 62 HA -0.01 0.09 0.45 -0.75 4.29 4.07 3kelB1 GLU 62 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 3kelB1 GLU 62 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 3kelB1 GLU 62 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 3kelB1 GLU 62 HG3 0.03 -0.09 0.02 -0.04 2.34 2.27 3kelB1 VAL 63 H -0.08 0.49 -0.28 -0.55 8.24 7.82 3kelB1 VAL 63 HA -0.47 0.11 0.63 -0.75 4.13 3.65 3kelB1 VAL 63 HB -0.16 0.05 0.02 -0.04 2.12 1.99 3kelB1 VAL 63 HG13 -0.57 0.05 -0.16 -0.04 0.97 0.25 3kelB1 VAL 63 HG23 -0.09 -0.05 -0.10 -0.04 0.95 0.67 3kelB1 PRO 64 HA -0.10 0.02 0.48 -0.51 4.44 4.33 3kelB1 PRO 64 HB2 -0.09 0.09 -0.00 -0.04 2.28 2.24 3kelB1 PRO 64 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.02 3kelB1 PRO 64 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 3kelB1 PRO 64 HG3 -0.08 0.05 0.06 -0.04 2.03 2.02 3kelB1 PRO 64 HD2 -0.79 0.06 0.18 -0.04 3.68 3.08 3kelB1 PRO 64 HD3 -0.51 0.20 0.32 -0.04 3.65 3.61 3kelB1 ASP 65 H -0.06 0.04 0.17 -0.55 8.40 8.01 3kelB1 ASP 65 HA -0.07 0.15 0.47 -0.75 4.63 4.42 3kelB1 ASP 65 HB2 -0.04 -0.04 0.14 -0.04 2.71 2.73 3kelB1 ASP 65 HB3 -0.04 0.04 0.11 -0.04 2.70 2.76 3kelB1 GLY 66 H -0.06 0.78 0.36 -0.55 8.43 8.96 3kelB1 GLY 66 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.77 3kelB1 GLY 66 HA3 -0.04 0.05 0.54 -0.51 4.01 4.06 3kelB1 ALA 67 H -0.08 0.28 -0.38 -0.55 8.40 7.67 3kelB1 ALA 67 HA 0.02 0.16 0.55 -0.75 4.34 4.32 3kelB1 ALA 67 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.33 3kelB1 ILE 68 H 0.11 0.22 0.24 -0.55 8.25 8.27 3kelB1 ILE 68 HA -0.06 0.20 0.92 -0.75 4.18 4.48 3kelB1 ILE 68 HB 0.09 -0.04 0.20 -0.04 1.89 2.10 3kelB1 ILE 68 HG12 -0.04 0.03 0.02 -0.04 1.49 1.46 3kelB1 ILE 68 HG13 -0.05 0.07 0.02 -0.04 1.21 1.20 3kelB1 ILE 68 HG23 0.21 -0.01 -0.11 -0.04 0.93 0.97 3kelB1 ILE 68 HD13 -0.20 0.00 -0.04 -0.04 0.88 0.59 3kelB1 LEU 69 H -0.09 0.81 0.39 -0.55 8.37 8.94 3kelB1 LEU 69 HA 0.05 0.34 1.03 -0.75 4.35 5.02 3kelB1 LEU 69 HB2 -0.06 0.04 -0.20 -0.04 1.64 1.38 3kelB1 LEU 69 HB3 -0.16 0.02 -0.04 -0.04 1.64 1.42 3kelB1 LEU 69 HG -0.19 -0.07 -0.39 -0.04 1.64 0.94 3kelB1 LEU 69 HD13 0.07 0.01 -0.18 -0.04 0.93 0.79 3kelB1 LEU 69 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 3kelB1 ILE 70 H 0.02 0.51 0.37 -0.55 8.25 8.60 3kelB1 ILE 70 HA -0.06 0.38 1.18 -0.75 4.18 4.93 3kelB1 ILE 70 HB 0.04 -0.05 0.08 -0.04 1.89 1.92 3kelB1 ILE 70 HG12 0.05 -0.04 -0.18 -0.04 1.49 1.29 3kelB1 ILE 70 HG13 0.18 0.04 -0.10 -0.04 1.21 1.29 3kelB1 ILE 70 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 3kelB1 ILE 70 HD13 0.09 -0.06 -0.41 -0.04 0.88 0.46 3kelB1 PHE 71 H -0.02 0.39 0.36 -0.55 8.34 8.52 3kelB1 PHE 71 HA 0.09 0.11 0.71 -0.75 4.62 4.77 3kelB1 PHE 71 HB2 0.05 -0.18 0.19 -0.04 3.15 3.18 3kelB1 PHE 71 HB3 0.06 -0.00 -0.01 -0.04 3.06 3.07 3kelB1 PHE 71 HD2 0.05 -0.02 -0.07 -0.04 7.28 7.20 3kelB1 PHE 71 HE2 0.02 0.03 -0.12 -0.04 7.38 7.27 3kelB1 PHE 71 HZ 0.00 0.10 -0.11 -0.04 7.32 7.28 3kelB1 SER 72 H 0.27 0.25 0.14 -0.55 8.46 8.56 3kelB1 SER 72 HA 0.17 0.10 0.37 -0.75 4.49 4.37 3kelB1 SER 72 HB2 0.34 0.14 0.14 -0.04 3.95 4.53 3kelB1 SER 72 HB3 0.35 0.35 -0.02 -0.04 3.93 4.56 3kelB1 ALA 73 H -0.11 0.61 0.29 -0.55 8.40 8.64 3kelB1 ALA 73 HA -0.08 0.41 0.30 -0.75 4.34 4.22 3kelB1 ALA 73 HB3 -0.27 -0.04 0.14 -0.04 1.41 1.20 3kelB1 HIS 74 H -0.25 0.15 -0.40 -0.55 8.41 7.36 3kelB1 HIS 74 HA -0.01 -0.00 0.48 -0.75 4.63 4.35 3kelB1 HIS 74 HB2 -0.08 0.19 -0.11 -0.04 3.26 3.23 3kelB1 HIS 74 HB3 0.04 -0.16 0.03 -0.04 3.20 3.07 3kelB1 HIS 74 HD2 -0.02 -0.09 0.03 -0.04 6.97 6.85 3kelB1 HIS 74 HE1 -0.17 0.10 -0.38 -0.04 7.75 7.26 3kelB1 GLY 75 H 0.05 0.32 -0.41 -0.55 8.43 7.83 3kelB1 GLY 75 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 3kelB1 GLY 75 HA3 0.10 0.13 0.54 -0.51 4.01 4.28 3kelB1 VAL 76 H 0.04 0.27 0.14 -0.55 8.24 8.14 3kelB1 VAL 76 HA -0.09 0.15 0.78 -0.75 4.13 4.22 3kelB1 VAL 76 HB -0.32 -0.06 0.06 -0.04 2.12 1.76 3kelB1 VAL 76 HG13 -0.30 -0.01 -0.24 -0.04 0.97 0.38 3kelB1 VAL 76 HG23 -0.78 0.03 -0.12 -0.04 0.95 0.05 3kelB1 SER 77 H -0.12 0.06 0.11 -0.55 8.46 7.97 3kelB1 SER 77 HA -0.16 0.35 0.42 -0.75 4.49 4.34 3kelB1 SER 77 HB2 -0.08 0.15 0.27 -0.04 3.95 4.25 3kelB1 SER 77 HB3 -0.08 0.14 0.14 -0.04 3.93 4.08 3kelB1 GLN 78 H -0.10 0.71 0.24 -0.55 8.47 8.77 3kelB1 GLN 78 HA -0.07 0.08 0.52 -0.75 4.36 4.14 3kelB1 GLN 78 HB2 -0.07 0.12 0.16 -0.04 2.15 2.33 3kelB1 GLN 78 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 3kelB1 GLN 78 HG2 -0.10 0.01 0.10 -0.04 2.40 2.36 3kelB1 GLN 78 HG3 -0.07 0.10 0.07 -0.04 2.39 2.44 3kelB1 GLN 78 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 3kelB1 GLN 78 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 3kelB1 ALA 79 H -0.06 0.16 -0.07 -0.55 8.40 7.89 3kelB1 ALA 79 HA -0.03 0.14 0.36 -0.75 4.34 4.06 3kelB1 ALA 79 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3kelB1 VAL 80 H -0.08 0.04 -0.34 -0.55 8.24 7.32 3kelB1 VAL 80 HA -0.02 0.07 0.38 -0.75 4.13 3.81 3kelB1 VAL 80 HB -0.20 0.07 0.03 -0.04 2.12 1.98 3kelB1 VAL 80 HG13 -0.16 0.01 -0.13 -0.04 0.97 0.65 3kelB1 VAL 80 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.87 3kelB1 ARG 81 H -0.12 0.44 -0.26 -0.55 8.46 7.96 3kelB1 ARG 81 HA 0.09 0.00 0.34 -0.75 4.34 4.02 3kelB1 ARG 81 HB2 -0.11 -0.00 0.04 -0.04 1.90 1.79 3kelB1 ARG 81 HB3 -0.04 0.09 0.16 -0.04 1.80 1.97 3kelB1 ARG 81 HG2 0.05 0.05 -0.25 -0.04 1.67 1.48 3kelB1 ARG 81 HG3 0.16 -0.05 -0.02 -0.04 1.67 1.72 3kelB1 ARG 81 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 3kelB1 ARG 81 HD3 0.05 0.01 -0.04 -0.04 3.22 3.19 3kelB1 ASN 82 H -0.01 0.76 -0.10 -0.55 8.53 8.64 3kelB1 ASN 82 HA 0.02 0.04 0.41 -0.75 4.76 4.47 3kelB1 ASN 82 HB2 -0.01 0.04 0.11 -0.04 2.88 2.97 3kelB1 ASN 82 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.72 3kelB1 ASN 82 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 3kelB1 ASN 82 HD22 -0.02 -0.05 -0.14 -0.04 7.74 7.49 3kelB1 GLU 83 H 0.01 0.45 -0.26 -0.55 8.60 8.26 3kelB1 GLU 83 HA 0.01 0.04 0.42 -0.75 4.29 4.00 3kelB1 GLU 83 HB2 0.01 0.07 0.12 -0.04 2.09 2.24 3kelB1 GLU 83 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 3kelB1 GLU 83 HG2 0.02 0.02 -0.23 -0.04 2.34 2.10 3kelB1 GLU 83 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 3kelB1 ALA 84 H 0.10 0.49 -0.14 -0.55 8.40 8.30 3kelB1 ALA 84 HA 0.04 -0.00 0.31 -0.75 4.34 3.93 3kelB1 ALA 84 HB3 0.20 0.00 0.00 -0.04 1.41 1.57 3kelB1 LYS 85 H 0.05 0.34 -0.32 -0.55 8.42 7.93 3kelB1 LYS 85 HA -0.01 0.04 0.41 -0.75 4.32 4.00 3kelB1 LYS 85 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3kelB1 LYS 85 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 3kelB1 LYS 85 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 3kelB1 LYS 85 HG3 0.06 0.30 0.05 -0.04 1.46 1.83 3kelB1 LYS 85 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 3kelB1 LYS 85 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3kelB1 LYS 85 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3kelB1 LYS 85 HE3 0.06 -0.05 -0.13 -0.04 2.99 2.83 3kelB1 SER 86 H 0.00 0.39 -0.16 -0.55 8.46 8.15 3kelB1 SER 86 HA -0.01 0.02 0.47 -0.75 4.49 4.21 3kelB1 SER 86 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.88 3kelB1 SER 86 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 3kelB1 ARG 87 H -0.01 0.26 -0.37 -0.55 8.46 7.78 3kelB1 ARG 87 HA -0.03 -0.01 0.46 -0.75 4.34 4.01 3kelB1 ARG 87 HB2 -0.03 0.13 0.02 -0.04 1.90 1.99 3kelB1 ARG 87 HB3 -0.04 -0.04 -0.14 -0.04 1.80 1.53 3kelB1 ARG 87 HG2 -0.01 0.10 -0.05 -0.04 1.67 1.67 3kelB1 ARG 87 HG3 -0.02 -0.09 -0.15 -0.04 1.67 1.37 3kelB1 ARG 87 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 3kelB1 ARG 87 HD3 -0.02 -0.07 -0.08 -0.04 3.22 3.01 3kelB1 ASP 88 H -0.04 0.08 0.08 -0.55 8.40 7.97 3kelB1 ASP 88 HA -0.05 0.17 0.57 -0.75 4.63 4.57 3kelB1 ASP 88 HB2 -0.04 0.04 0.15 -0.04 2.71 2.82 3kelB1 ASP 88 HB3 -0.04 -0.09 0.28 -0.04 2.70 2.81 3kelB1 LEU 89 H -0.07 0.67 0.02 -0.55 8.37 8.44 3kelB1 LEU 89 HA -0.10 0.16 0.77 -0.75 4.35 4.43 3kelB1 LEU 89 HB2 -0.09 0.07 -0.19 -0.04 1.64 1.39 3kelB1 LEU 89 HB3 -0.11 0.02 -0.16 -0.04 1.64 1.35 3kelB1 LEU 89 HG -0.07 -0.18 -0.69 -0.04 1.64 0.66 3kelB1 LEU 89 HD13 -0.07 -0.00 -0.19 -0.04 0.93 0.63 3kelB1 LEU 89 HD23 -0.12 0.02 -0.17 -0.04 0.89 0.58 3kelB1 THR 90 H -0.14 0.64 0.23 -0.55 8.28 8.46 3kelB1 THR 90 HA -0.24 0.11 0.80 -0.75 4.39 4.31 3kelB1 THR 90 HB -0.22 -0.00 0.19 -0.04 4.32 4.25 3kelB1 THR 90 HG23 -0.52 -0.01 -0.10 -0.04 1.22 0.55 3kelB1 VAL 91 H -0.34 0.21 0.14 -0.55 8.24 7.71 3kelB1 VAL 91 HA -0.34 0.34 1.15 -0.75 4.13 4.53 3kelB1 VAL 91 HB -0.24 -0.01 0.02 -0.04 2.12 1.84 3kelB1 VAL 91 HG13 -0.66 -0.04 -0.26 -0.04 0.97 -0.03 3kelB1 VAL 91 HG23 -0.19 0.03 -0.30 -0.04 0.95 0.45 3kelB1 PHE 92 H -0.17 0.78 0.39 -0.55 8.34 8.79 3kelB1 PHE 92 HA -0.06 0.12 0.86 -0.75 4.62 4.78 3kelB1 PHE 92 HB2 -0.06 0.03 0.11 -0.04 3.15 3.19 3kelB1 PHE 92 HB3 -0.02 -0.04 -0.04 -0.04 3.06 2.92 3kelB1 PHE 92 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.14 3kelB1 PHE 92 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 3kelB1 PHE 92 HZ 0.07 0.05 -0.11 -0.04 7.32 7.29 3kelB1 ASP 93 H 0.10 0.23 0.09 -0.55 8.40 8.28 3kelB1 ASP 93 HA 0.15 -0.02 0.82 -0.75 4.63 4.83 3kelB1 ASP 93 HB2 0.17 0.07 0.04 -0.04 2.71 2.95 3kelB1 ASP 93 HB3 0.11 0.06 0.20 -0.04 2.70 3.02 3kelB1 ALA 94 H 0.15 0.36 0.21 -0.55 8.40 8.58 3kelB1 ALA 94 HA 0.04 0.18 0.62 -0.75 4.34 4.43 3kelB1 ALA 94 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 3kelB1 THR 95 H 0.10 -0.03 -0.42 -0.55 8.28 7.38 3kelB1 THR 95 HA -0.02 0.03 0.36 -0.75 4.39 4.00 3kelB1 THR 95 HB -0.00 0.04 -0.04 -0.04 4.32 4.27 3kelB1 THR 95 HG23 -0.12 0.03 -0.16 -0.04 1.22 0.93 3kelB1 CYS 96 H -0.09 0.44 0.35 -0.55 8.50 8.65 3kelB1 CYS 96 HA -0.13 0.22 0.55 -0.75 4.58 4.47 3kelB1 CYS 96 HB2 -0.05 0.02 0.21 -0.04 2.97 3.11 3kelB1 CYS 96 HB3 -0.08 -0.03 0.22 -0.04 2.97 3.04 3kelB1 PRO 97 HA -0.23 0.14 0.43 -0.51 4.44 4.28 3kelB1 PRO 97 HB2 -0.84 -0.05 0.06 -0.04 2.28 1.41 3kelB1 PRO 97 HB3 -0.37 0.12 0.10 -0.04 2.02 1.82 3kelB1 PRO 97 HG2 -1.33 0.05 0.09 -0.04 2.03 0.79 3kelB1 PRO 97 HG3 -0.41 0.18 0.10 -0.04 2.03 1.85 3kelB1 PRO 97 HD2 -0.94 -0.06 0.23 -0.04 3.68 2.87 3kelB1 PRO 97 HD3 -0.35 0.34 0.26 -0.04 3.65 3.86 3kelB1 LEU 98 H -0.15 0.05 -0.26 -0.55 8.37 7.47 3kelB1 LEU 98 HA -0.02 0.18 0.47 -0.75 4.35 4.23 3kelB1 LEU 98 HB2 0.07 -0.08 0.06 -0.04 1.64 1.65 3kelB1 LEU 98 HB3 0.07 0.07 0.14 -0.04 1.64 1.89 3kelB1 LEU 98 HG 0.28 -0.04 0.06 -0.04 1.64 1.90 3kelB1 LEU 98 HD13 0.37 -0.02 0.10 -0.04 0.93 1.34 3kelB1 LEU 98 HD23 0.16 0.05 -0.03 -0.04 0.89 1.03 3kelB1 VAL 99 H -0.13 0.42 -0.33 -0.55 8.24 7.65 3kelB1 VAL 99 HA -0.11 0.11 0.75 -0.75 4.13 4.14 3kelB1 VAL 99 HB -0.18 0.15 0.13 -0.04 2.12 2.17 3kelB1 VAL 99 HG13 -0.38 0.05 -0.14 -0.04 0.97 0.45 3kelB1 VAL 99 HG23 -0.05 -0.04 0.05 -0.04 0.95 0.87 3kelB1 THR 100 H -0.21 0.43 -0.00 -0.55 8.28 7.95 3kelB1 THR 100 HA -0.31 0.03 0.32 -0.75 4.39 3.67 3kelB1 THR 100 HB -0.12 0.10 0.12 -0.04 4.32 4.38 3kelB1 THR 100 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 3kelB1 LYS 101 H -0.10 0.35 -0.39 -0.55 8.42 7.72 3kelB1 LYS 101 HA -0.03 0.06 0.37 -0.75 4.32 3.97 3kelB1 LYS 101 HB2 -0.03 0.05 0.10 -0.04 1.87 1.94 3kelB1 LYS 101 HB3 -0.03 0.05 0.03 -0.04 1.79 1.80 3kelB1 LYS 101 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 3kelB1 LYS 101 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 3kelB1 LYS 101 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3kelB1 LYS 101 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3kelB1 LYS 101 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 3kelB1 LYS 101 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 3kelB1 VAL 102 H -0.04 0.23 -0.26 -0.55 8.24 7.61 3kelB1 VAL 102 HA 0.01 0.05 0.44 -0.75 4.13 3.88 3kelB1 VAL 102 HB 0.03 0.09 0.17 -0.04 2.12 2.37 3kelB1 VAL 102 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.94 3kelB1 VAL 102 HG23 -0.00 0.03 0.17 -0.04 0.95 1.10 3kelB1 HIS 103 H 0.05 0.45 -0.14 -0.55 8.41 8.22 3kelB1 HIS 103 HA -0.01 0.02 0.36 -0.75 4.63 4.24 3kelB1 HIS 103 HB2 -0.02 0.17 0.19 -0.04 3.26 3.57 3kelB1 HIS 103 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.10 3kelB1 HIS 103 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.86 3kelB1 HIS 103 HE1 -0.01 -0.05 -0.21 -0.04 7.75 7.45 3kelB1 MET 104 H 0.07 0.54 -0.15 -0.55 8.47 8.38 3kelB1 MET 104 HA 0.02 0.01 0.38 -0.75 4.52 4.18 3kelB1 MET 104 HB2 0.02 0.12 0.16 -0.04 2.15 2.40 3kelB1 MET 104 HB3 0.01 0.04 -0.02 -0.04 2.03 2.01 3kelB1 MET 104 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 3kelB1 MET 104 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 3kelB1 MET 104 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 3kelB1 GLU 105 H 0.02 0.35 -0.26 -0.55 8.60 8.16 3kelB1 GLU 105 HA -0.00 0.05 0.48 -0.75 4.29 4.06 3kelB1 GLU 105 HB2 0.00 0.11 0.14 -0.04 2.09 2.30 3kelB1 GLU 105 HB3 -0.02 0.00 -0.01 -0.04 1.99 1.92 3kelB1 GLU 105 HG2 -0.01 0.12 0.07 -0.04 2.34 2.48 3kelB1 GLU 105 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 3kelB1 VAL 106 H 0.04 0.45 -0.12 -0.55 8.24 8.06 3kelB1 VAL 106 HA 0.08 0.04 0.39 -0.75 4.13 3.89 3kelB1 VAL 106 HB 0.02 0.13 0.13 -0.04 2.12 2.36 3kelB1 VAL 106 HG13 0.12 0.03 -0.24 -0.04 0.97 0.85 3kelB1 VAL 106 HG23 0.05 0.03 -0.08 -0.04 0.95 0.90 3kelB1 ALA 107 H -0.00 0.54 -0.09 -0.55 8.40 8.30 3kelB1 ALA 107 HA -0.10 0.18 0.46 -0.75 4.34 4.13 3kelB1 ALA 107 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3kelB1 ARG 108 H -0.02 0.37 -0.35 -0.55 8.46 7.91 3kelB1 ARG 108 HA -0.04 0.01 0.43 -0.75 4.34 3.99 3kelB1 ARG 108 HB2 -0.01 0.11 0.17 -0.04 1.90 2.12 3kelB1 ARG 108 HB3 -0.01 0.17 0.18 -0.04 1.80 2.11 3kelB1 ARG 108 HG2 -0.01 -0.00 -0.13 -0.04 1.67 1.48 3kelB1 ARG 108 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.61 3kelB1 ARG 108 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3kelB1 ARG 108 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 3kelB1 ALA 109 H 0.01 0.50 -0.12 -0.55 8.40 8.25 3kelB1 ALA 109 HA 0.02 0.00 0.41 -0.75 4.34 4.02 3kelB1 ALA 109 HB3 0.14 0.07 0.05 -0.04 1.41 1.63 3kelB1 SER 110 H -0.17 0.53 -0.19 -0.55 8.46 8.08 3kelB1 SER 110 HA -0.99 -0.01 0.44 -0.75 4.49 3.17 3kelB1 SER 110 HB2 -1.06 0.01 0.21 -0.04 3.95 3.07 3kelB1 SER 110 HB3 -0.36 0.24 0.22 -0.04 3.93 3.98 3kelB1 ARG 111 H -0.14 0.46 -0.33 -0.55 8.46 7.90 3kelB1 ARG 111 HA -0.10 -0.02 0.44 -0.75 4.34 3.91 3kelB1 ARG 111 HB2 -0.08 0.09 0.18 -0.04 1.90 2.06 3kelB1 ARG 111 HB3 -0.06 0.21 0.21 -0.04 1.80 2.13 3kelB1 ARG 111 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.49 3kelB1 ARG 111 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.58 3kelB1 ARG 111 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 3kelB1 ARG 111 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3kelB1 ARG 112 H -0.05 0.41 -0.12 -0.55 8.46 8.15 3kelB1 ARG 112 HA -0.02 0.08 0.55 -0.75 4.34 4.19 3kelB1 ARG 112 HB2 -0.00 0.04 0.12 -0.04 1.90 2.01 3kelB1 ARG 112 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.83 3kelB1 ARG 112 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 3kelB1 ARG 112 HG3 -0.02 0.11 0.05 -0.04 1.67 1.76 3kelB1 ARG 112 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.11 3kelB1 ARG 112 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3kelB1 GLY 113 H -0.06 0.27 -0.55 -0.55 8.43 7.54 3kelB1 GLY 113 HA2 -0.00 -0.07 0.28 -0.51 4.01 3.70 3kelB1 GLY 113 HA3 0.01 0.04 0.44 -0.51 4.01 3.99 3kelB1 GLU 114 H 0.05 0.35 -0.13 -0.55 8.60 8.32 3kelB1 GLU 114 HA 0.06 0.13 0.87 -0.75 4.29 4.60 3kelB1 GLU 114 HB2 0.04 0.12 -0.09 -0.04 2.09 2.12 3kelB1 GLU 114 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.95 3kelB1 GLU 114 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 3kelB1 GLU 114 HG3 0.06 -0.08 0.07 -0.04 2.34 2.35 3kelB1 GLU 115 H 0.06 0.19 0.25 -0.55 8.60 8.55 3kelB1 GLU 115 HA -0.07 0.11 0.59 -0.75 4.29 4.17 3kelB1 GLU 115 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 3kelB1 GLU 115 HB3 0.17 -0.01 0.00 -0.04 1.99 2.12 3kelB1 GLU 115 HG2 0.08 0.03 -0.26 -0.04 2.34 2.15 3kelB1 GLU 115 HG3 0.07 0.06 0.11 -0.04 2.34 2.55 3kelB1 SER 116 H -0.29 0.57 0.45 -0.55 8.46 8.65 3kelB1 SER 116 HA -0.00 0.29 1.02 -0.75 4.49 5.04 3kelB1 SER 116 HB2 -0.15 -0.05 0.10 -0.04 3.95 3.80 3kelB1 SER 116 HB3 -0.01 -0.07 -0.06 -0.04 3.93 3.75 3kelB1 ILE 117 H 0.05 0.63 0.44 -0.55 8.25 8.83 3kelB1 ILE 117 HA 0.06 0.20 1.05 -0.75 4.18 4.73 3kelB1 ILE 117 HB 0.08 0.00 0.10 -0.04 1.89 2.03 3kelB1 ILE 117 HG12 -0.03 0.02 -0.29 -0.04 1.49 1.15 3kelB1 ILE 117 HG13 -0.10 0.03 -0.15 -0.04 1.21 0.95 3kelB1 ILE 117 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 3kelB1 ILE 117 HD13 0.10 0.02 -0.13 -0.04 0.88 0.82 3kelB1 LEU 118 H 0.02 0.84 0.37 -0.55 8.37 9.05 3kelB1 LEU 118 HA 0.05 0.18 0.90 -0.75 4.35 4.73 3kelB1 LEU 118 HB2 -0.00 0.05 -0.12 -0.04 1.64 1.53 3kelB1 LEU 118 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 3kelB1 LEU 118 HG 0.02 0.02 -0.23 -0.04 1.64 1.41 3kelB1 LEU 118 HD13 -0.00 -0.04 -0.29 -0.04 0.93 0.57 3kelB1 LEU 118 HD23 0.02 0.01 -0.38 -0.04 0.89 0.50 3kelB1 ILE 119 H 0.04 0.60 0.37 -0.55 8.25 8.71 3kelB1 ILE 119 HA -0.06 0.35 0.87 -0.75 4.18 4.58 3kelB1 ILE 119 HB -0.02 -0.14 0.30 -0.04 1.89 1.99 3kelB1 ILE 119 HG12 -0.15 -0.01 -0.06 -0.04 1.49 1.22 3kelB1 ILE 119 HG13 -0.11 0.02 -0.10 -0.04 1.21 0.98 3kelB1 ILE 119 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.66 3kelB1 ILE 119 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 3kelB1 GLY 120 H -0.11 0.70 0.31 -0.55 8.43 8.78 3kelB1 GLY 120 HA2 -0.28 -0.05 0.42 -0.51 4.01 3.59 3kelB1 GLY 120 HA3 -0.11 -0.01 0.28 -0.51 4.01 3.67 3kelB1 HIS 121 H -0.10 0.05 0.12 -0.55 8.41 7.93 3kelB1 HIS 121 HA 0.00 0.19 0.85 -0.75 4.63 4.92 3kelB1 HIS 121 HB2 0.02 -0.13 0.14 -0.04 3.26 3.26 3kelB1 HIS 121 HB3 0.03 0.15 0.03 -0.04 3.20 3.36 3kelB1 HIS 121 HD2 -0.04 -0.10 -0.02 -0.04 6.97 6.76 3kelB1 HIS 121 HE1 -0.02 0.09 -0.01 -0.04 7.75 7.76 3kelB1 ALA 122 H 0.09 0.19 0.12 -0.55 8.40 8.25 3kelB1 ALA 122 HA 0.05 0.01 0.32 -0.75 4.34 3.96 3kelB1 ALA 122 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 3kelB1 GLY 123 H 0.05 0.15 0.10 -0.55 8.43 8.17 3kelB1 GLY 123 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 3kelB1 GLY 123 HA3 0.03 0.18 0.56 -0.51 4.01 4.27 3kelB1 HIS 124 H 0.17 0.39 -0.36 -0.55 8.41 8.07 3kelB1 HIS 124 HA 0.02 0.16 0.50 -0.75 4.63 4.56 3kelB1 HIS 124 HB2 0.08 0.14 0.11 -0.04 3.26 3.55 3kelB1 HIS 124 HB3 0.06 -0.13 0.15 -0.04 3.20 3.24 3kelB1 HIS 124 HD2 0.08 0.10 0.07 -0.04 6.97 7.18 3kelB1 HIS 124 HE1 0.13 0.02 0.09 -0.04 7.75 7.95 3kelB1 PRO 125 HA -0.08 0.13 0.43 -0.51 4.44 4.41 3kelB1 PRO 125 HB2 -0.33 0.09 -0.01 -0.04 2.28 1.98 3kelB1 PRO 125 HB3 -0.50 0.11 0.13 -0.04 2.02 1.72 3kelB1 PRO 125 HG2 -0.47 -0.11 0.12 -0.04 2.03 1.53 3kelB1 PRO 125 HG3 -0.45 0.07 0.10 -0.04 2.03 1.71 3kelB1 PRO 125 HD2 -1.23 0.02 0.29 -0.04 3.68 2.72 3kelB1 PRO 125 HD3 -0.30 0.26 0.26 -0.04 3.65 3.83 3kelB1 GLU 126 H 0.65 0.03 -0.18 -0.55 8.60 8.56 3kelB1 GLU 126 HA 0.16 0.42 0.51 -0.75 4.29 4.62 3kelB1 GLU 126 HB2 0.25 -0.02 0.17 -0.04 2.09 2.45 3kelB1 GLU 126 HB3 0.13 -0.12 0.10 -0.04 1.99 2.07 3kelB1 GLU 126 HG2 0.08 0.02 -0.21 -0.04 2.34 2.19 3kelB1 GLU 126 HG3 0.09 0.19 0.13 -0.04 2.34 2.71 3kelB1 VAL 127 H 0.20 0.11 -0.26 -0.55 8.24 7.75 3kelB1 VAL 127 HA 0.05 0.04 0.32 -0.75 4.13 3.78 3kelB1 VAL 127 HB 0.09 0.16 0.04 -0.04 2.12 2.37 3kelB1 VAL 127 HG13 0.02 0.01 -0.28 -0.04 0.97 0.69 3kelB1 VAL 127 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 3kelB1 GLU 128 H 0.06 0.40 -0.27 -0.55 8.60 8.23 3kelB1 GLU 128 HA -0.00 0.06 0.30 -0.75 4.29 3.89 3kelB1 GLU 128 HB2 0.00 0.01 -0.02 -0.04 2.09 2.03 3kelB1 GLU 128 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 3kelB1 GLU 128 HG2 -0.03 -0.05 -0.28 -0.04 2.34 1.94 3kelB1 GLU 128 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.27 3kelB1 GLY 129 H 0.03 0.53 -0.28 -0.55 8.43 8.16 3kelB1 GLY 129 HA2 -0.07 -0.11 0.08 -0.51 4.01 3.40 3kelB1 GLY 129 HA3 0.03 0.09 -0.08 -0.51 4.01 3.54 3kelB1 THR 130 H 0.07 0.61 -0.17 -0.55 8.28 8.24 3kelB1 THR 130 HA -0.21 0.05 0.33 -0.75 4.39 3.81 3kelB1 THR 130 HB 0.06 -0.01 0.05 -0.04 4.32 4.37 3kelB1 THR 130 HG23 0.07 -0.00 -0.24 -0.04 1.22 1.00 3kelB1 MET 131 H -0.01 0.63 -0.12 -0.55 8.47 8.42 3kelB1 MET 131 HA -0.02 0.06 0.42 -0.75 4.52 4.22 3kelB1 MET 131 HB2 -0.02 0.11 0.04 -0.04 2.15 2.24 3kelB1 MET 131 HB3 -0.04 0.03 0.01 -0.04 2.03 1.98 3kelB1 MET 131 HG2 -0.05 0.01 -0.12 -0.04 2.63 2.43 3kelB1 MET 131 HG3 -0.01 -0.06 -0.07 -0.04 2.56 2.38 3kelB1 MET 131 HE3 -0.09 -0.00 -0.30 -0.04 2.10 1.67 3kelB1 GLY 132 H -0.07 0.23 -0.76 -0.55 8.43 7.28 3kelB1 GLY 132 HA2 -0.04 0.11 0.43 -0.51 4.01 4.00 3kelB1 GLY 132 HA3 -0.08 -0.09 0.37 -0.51 4.01 3.70 3kelB1 GLN 133 H -0.08 0.41 -0.73 -0.55 8.47 7.52 3kelB1 GLN 133 HA -0.12 0.01 0.77 -0.75 4.36 4.28 3kelB1 GLN 133 HB2 -0.07 0.09 0.01 -0.04 2.15 2.14 3kelB1 GLN 133 HB3 -0.10 -0.04 0.10 -0.04 2.02 1.94 3kelB1 GLN 133 HG2 -0.47 0.21 0.08 -0.04 2.40 2.17 3kelB1 GLN 133 HG3 -0.43 -0.16 0.07 -0.04 2.39 1.83 3kelB1 GLN 133 HE21 -0.24 -0.00 -0.09 -0.04 6.97 6.60 3kelB1 GLN 133 HE22 -0.50 0.29 -0.12 -0.04 7.69 7.33 3kelB1 TYR 134 H 0.06 0.39 -0.15 -0.55 8.29 8.03 3kelB1 TYR 134 HA -0.06 0.12 0.78 -0.75 4.56 4.64 3kelB1 TYR 134 HB2 -0.08 -0.04 0.01 -0.04 3.06 2.92 3kelB1 TYR 134 HB3 -0.09 0.06 0.07 -0.04 2.98 2.98 3kelB1 TYR 134 HD2 -0.07 0.02 -0.20 -0.04 7.15 6.86 3kelB1 TYR 134 HE2 -0.06 0.22 -0.15 -0.04 6.85 6.82 3kelB1 SER 135 H -0.38 0.12 0.09 -0.55 8.46 7.75 3kelB1 SER 135 HA 0.02 0.17 0.59 -0.75 4.49 4.52 3kelB1 SER 135 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.98 3kelB1 SER 135 HB3 -0.05 0.03 -0.32 -0.04 3.93 3.55 3kelB1 ASN 136 H -0.36 0.07 0.04 -0.55 8.53 7.73 3kelB1 ASN 136 HA -0.07 0.24 0.87 -0.75 4.76 5.05 3kelB1 ASN 136 HB2 -0.26 0.17 0.17 -0.04 2.88 2.92 3kelB1 ASN 136 HB3 -0.18 -0.11 0.24 -0.04 2.79 2.70 3kelB1 ASN 136 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 3kelB1 ASN 136 HD22 -0.10 0.45 0.12 -0.04 7.74 8.17 3kelB1 PRO 137 HA 0.04 0.07 0.28 -0.51 4.44 4.32 3kelB1 PRO 137 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 3kelB1 PRO 137 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 3kelB1 PRO 137 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3kelB1 PRO 137 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 3kelB1 PRO 137 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 3kelB1 PRO 137 HD3 -0.02 0.52 0.37 -0.04 3.65 4.48 3kelB1 GLU 138 H 0.02 0.03 -0.26 -0.55 8.60 7.84 3kelB1 GLU 138 HA 0.03 0.06 0.50 -0.75 4.29 4.13 3kelB1 GLU 138 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3kelB1 GLU 138 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 3kelB1 GLU 138 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 3kelB1 GLU 138 HG3 0.00 -0.06 0.04 -0.04 2.34 2.29 3kelB1 GLY 139 H 0.10 0.07 -0.33 -0.55 8.43 7.72 3kelB1 GLY 139 HA2 0.09 0.17 0.52 -0.51 4.01 4.28 3kelB1 GLY 139 HA3 0.23 -0.09 0.07 -0.51 4.01 3.71 3kelB1 GLY 140 H -0.03 0.22 0.00 -0.55 8.43 8.07 3kelB1 GLY 140 HA2 -0.30 0.08 0.35 -0.51 4.01 3.63 3kelB1 GLY 140 HA3 -0.30 0.07 0.35 -0.51 4.01 3.61 3kelB1 MET 141 H -0.79 0.26 0.09 -0.55 8.47 7.48 3kelB1 MET 141 HA -0.66 0.26 0.96 -0.75 4.52 4.33 3kelB1 MET 141 HB2 -0.96 -0.01 -0.10 -0.04 2.15 1.04 3kelB1 MET 141 HB3 -0.37 0.01 0.14 -0.04 2.03 1.76 3kelB1 MET 141 HG2 -0.12 0.06 0.05 -0.04 2.63 2.58 3kelB1 MET 141 HG3 -0.20 -0.04 -0.22 -0.04 2.56 2.05 3kelB1 MET 141 HE3 -0.08 0.01 -0.26 -0.04 2.10 1.74 3kelB1 TYR 142 H -0.18 0.64 0.36 -0.55 8.29 8.56 3kelB1 TYR 142 HA -0.07 0.19 1.07 -0.75 4.56 5.00 3kelB1 TYR 142 HB2 -0.07 -0.02 -0.01 -0.04 3.06 2.91 3kelB1 TYR 142 HB3 -0.05 0.03 0.04 -0.04 2.98 2.96 3kelB1 TYR 142 HD2 -0.09 0.06 -0.07 -0.04 7.15 7.00 3kelB1 TYR 142 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.66 3kelB1 LEU 143 H 0.07 0.22 0.18 -0.55 8.37 8.30 3kelB1 LEU 143 HA 0.01 0.28 1.04 -0.75 4.35 4.92 3kelB1 LEU 143 HB2 -0.00 -0.00 -0.06 -0.04 1.64 1.54 3kelB1 LEU 143 HB3 0.02 0.00 0.11 -0.04 1.64 1.73 3kelB1 LEU 143 HG -0.00 0.04 -0.30 -0.04 1.64 1.33 3kelB1 LEU 143 HD13 -0.01 0.04 -0.20 -0.04 0.93 0.72 3kelB1 LEU 143 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.66 3kelB1 VAL 144 H -0.02 0.69 0.36 -0.55 8.24 8.73 3kelB1 VAL 144 HA -0.02 0.16 0.90 -0.75 4.13 4.41 3kelB1 VAL 144 HB -0.08 -0.09 -0.03 -0.04 2.12 1.88 3kelB1 VAL 144 HG13 -0.01 0.04 -0.32 -0.04 0.97 0.65 3kelB1 VAL 144 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 3kelB1 GLU 145 H -0.04 0.08 0.21 -0.55 8.60 8.31 3kelB1 GLU 145 HA -0.09 0.18 1.03 -0.75 4.29 4.66 3kelB1 GLU 145 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 3kelB1 GLU 145 HB3 0.05 -0.03 0.12 -0.04 1.99 2.08 3kelB1 GLU 145 HG2 -0.02 0.70 0.20 -0.04 2.34 3.18 3kelB1 GLU 145 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.18 3kelB1 SER 146 H -0.10 0.09 0.19 -0.55 8.46 8.10 3kelB1 SER 146 HA -0.11 0.23 0.60 -0.75 4.49 4.46 3kelB1 SER 146 HB2 -0.07 0.08 0.16 -0.04 3.95 4.08 3kelB1 SER 146 HB3 -0.04 0.14 -0.21 -0.04 3.93 3.79 3kelB1 PRO 147 HA -0.73 0.14 0.45 -0.51 4.44 3.78 3kelB1 PRO 147 HB2 -0.23 0.03 0.05 -0.04 2.28 2.09 3kelB1 PRO 147 HB3 -0.57 0.14 0.06 -0.04 2.02 1.61 3kelB1 PRO 147 HG2 -0.10 0.09 0.01 -0.04 2.03 1.99 3kelB1 PRO 147 HG3 -0.23 0.10 -0.23 -0.04 2.03 1.63 3kelB1 PRO 147 HD2 -0.11 0.11 0.20 -0.04 3.68 3.85 3kelB1 PRO 147 HD3 -0.13 0.14 0.16 -0.04 3.65 3.77 3kelB1 ASP 148 H -0.18 0.11 -0.20 -0.55 8.40 7.58 3kelB1 ASP 148 HA 0.11 0.15 0.36 -0.75 4.63 4.49 3kelB1 ASP 148 HB2 -0.02 -0.10 0.05 -0.04 2.71 2.61 3kelB1 ASP 148 HB3 0.04 0.08 -0.08 -0.04 2.70 2.70 3kelB1 ASP 149 H -0.12 -0.00 -0.25 -0.55 8.40 7.48 3kelB1 ASP 149 HA -0.02 0.12 0.39 -0.75 4.63 4.37 3kelB1 ASP 149 HB2 -0.09 -0.07 0.22 -0.04 2.71 2.73 3kelB1 ASP 149 HB3 -0.03 0.15 0.12 -0.04 2.70 2.90 3kelB1 VAL 150 H -0.29 0.28 -0.23 -0.55 8.24 7.45 3kelB1 VAL 150 HA -0.04 0.03 0.37 -0.75 4.13 3.72 3kelB1 VAL 150 HB -0.76 0.12 0.13 -0.04 2.12 1.57 3kelB1 VAL 150 HG13 -0.17 0.01 -0.33 -0.04 0.97 0.44 3kelB1 VAL 150 HG23 -0.24 0.02 -0.05 -0.04 0.95 0.64 3kelB1 TRP 151 H -0.30 0.50 -0.06 -0.55 7.97 7.57 3kelB1 TRP 151 HA -0.09 0.05 0.34 -0.75 4.62 4.17 3kelB1 TRP 151 HB2 -0.03 0.08 0.12 -0.04 3.23 3.35 3kelB1 TRP 151 HB3 -0.05 -0.02 0.03 -0.04 3.23 3.15 3kelB1 TRP 151 HD1 -0.03 -0.08 -0.09 -0.04 7.22 6.99 3kelB1 TRP 151 HE1 -0.03 -0.06 -0.10 -0.04 10.20 9.96 3kelB1 TRP 151 HE3 -0.12 0.08 -0.08 -0.04 7.59 7.43 3kelB1 TRP 151 HZ2 -0.04 -0.04 -0.02 -0.04 7.44 7.30 3kelB1 TRP 151 HZ3 -0.12 0.12 0.00 -0.04 7.13 7.09 3kelB1 TRP 151 HH2 -0.06 0.02 0.01 -0.04 7.19 7.11 3kelB1 LYS 152 H 0.11 0.26 -0.41 -0.55 8.42 7.82 3kelB1 LYS 152 HA 0.08 0.16 0.73 -0.75 4.32 4.54 3kelB1 LYS 152 HB2 0.04 -0.02 0.01 -0.04 1.87 1.86 3kelB1 LYS 152 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 3kelB1 LYS 152 HG2 0.10 0.45 0.08 -0.04 1.46 2.06 3kelB1 LYS 152 HG3 0.06 -0.12 -0.03 -0.04 1.46 1.34 3kelB1 LYS 152 HD2 0.07 -0.02 -0.07 -0.04 1.69 1.64 3kelB1 LYS 152 HD3 0.15 0.02 -0.48 -0.04 1.68 1.33 3kelB1 LYS 152 HE2 0.23 -0.00 0.01 -0.04 2.99 3.19 3kelB1 LYS 152 HE3 0.10 -0.07 -0.04 -0.04 2.99 2.95 3kelB1 LEU 153 H 0.07 0.38 -0.31 -0.55 8.37 7.96 3kelB1 LEU 153 HA -0.00 -0.00 0.60 -0.75 4.35 4.19 3kelB1 LEU 153 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 3kelB1 LEU 153 HB3 0.15 0.11 0.08 -0.04 1.64 1.95 3kelB1 LEU 153 HG -0.11 0.02 -0.38 -0.04 1.64 1.13 3kelB1 LEU 153 HD13 -0.25 -0.04 0.00 -0.04 0.93 0.61 3kelB1 LEU 153 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.60 3kelB1 THR 154 H -0.10 0.18 0.19 -0.55 8.28 8.00 3kelB1 THR 154 HA 0.05 0.18 0.83 -0.75 4.39 4.70 3kelB1 THR 154 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 3kelB1 THR 154 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 3kelB1 VAL 155 H 0.00 0.23 0.09 -0.55 8.24 8.01 3kelB1 VAL 155 HA -0.25 0.22 0.88 -0.75 4.13 4.22 3kelB1 VAL 155 HB -0.15 -0.08 -0.03 -0.04 2.12 1.82 3kelB1 VAL 155 HG13 -0.52 0.02 -0.34 -0.04 0.97 0.09 3kelB1 VAL 155 HG23 -0.13 0.01 -0.33 -0.04 0.95 0.45 3kelB1 LYS 156 H 0.02 0.13 0.08 -0.55 8.42 8.10 3kelB1 LYS 156 HA 0.02 0.14 0.57 -0.75 4.32 4.29 3kelB1 LYS 156 HB2 0.05 -0.02 0.16 -0.04 1.87 2.01 3kelB1 LYS 156 HB3 0.03 0.03 0.05 -0.04 1.79 1.87 3kelB1 LYS 156 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 3kelB1 LYS 156 HG3 0.09 -0.09 0.05 -0.04 1.46 1.47 3kelB1 LYS 156 HD2 0.07 0.08 0.09 -0.04 1.69 1.90 3kelB1 LYS 156 HD3 0.05 -0.02 0.09 -0.04 1.68 1.75 3kelB1 LYS 156 HE2 0.06 -0.13 0.04 -0.04 2.99 2.92 3kelB1 LYS 156 HE3 0.11 -0.09 0.04 -0.04 2.99 3.00 3kelB1 ASN 157 H 0.01 0.13 -0.03 -0.55 8.53 8.09 3kelB1 ASN 157 HA 0.02 0.20 0.90 -0.75 4.76 5.13 3kelB1 ASN 157 HB2 0.02 0.10 -0.06 -0.04 2.88 2.90 3kelB1 ASN 157 HB3 0.02 0.06 0.21 -0.04 2.79 3.04 3kelB1 ASN 157 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 3kelB1 ASN 157 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 3kelB1 GLU 158 H 0.03 0.28 -0.06 -0.55 8.60 8.30 3kelB1 GLU 158 HA -0.07 0.09 0.25 -0.75 4.29 3.80 3kelB1 GLU 158 HB2 0.10 0.01 -0.00 -0.04 2.09 2.16 3kelB1 GLU 158 HB3 0.20 0.03 0.05 -0.04 1.99 2.24 3kelB1 GLU 158 HG2 0.28 0.03 -0.06 -0.04 2.34 2.54 3kelB1 GLU 158 HG3 0.08 -0.08 -0.12 -0.04 2.34 2.18 3kelB1 GLU 159 H 0.02 -0.02 -0.60 -0.55 8.60 7.46 3kelB1 GLU 159 HA 0.04 0.13 0.50 -0.75 4.29 4.20 3kelB1 GLU 159 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 3kelB1 GLU 159 HB3 0.02 0.03 0.02 -0.04 1.99 2.03 3kelB1 GLU 159 HG2 0.03 -0.09 -0.04 -0.04 2.34 2.20 3kelB1 GLU 159 HG3 0.03 0.02 -0.01 -0.04 2.34 2.33 3kelB1 LYS 160 H 0.01 0.30 -0.30 -0.55 8.42 7.88 3kelB1 LYS 160 HA 0.01 0.19 0.80 -0.75 4.32 4.57 3kelB1 LYS 160 HB2 0.02 -0.03 0.19 -0.04 1.87 2.01 3kelB1 LYS 160 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 3kelB1 LYS 160 HG2 0.01 0.06 -0.05 -0.04 1.46 1.44 3kelB1 LYS 160 HG3 0.02 -0.10 -0.36 -0.04 1.46 0.98 3kelB1 LYS 160 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 3kelB1 LYS 160 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 3kelB1 LYS 160 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3kelB1 LYS 160 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 3kelB1 LEU 161 H 0.01 0.35 -0.12 -0.55 8.37 8.07 3kelB1 LEU 161 HA -0.02 0.34 0.90 -0.75 4.35 4.81 3kelB1 LEU 161 HB2 -0.11 -0.02 -0.29 -0.04 1.64 1.19 3kelB1 LEU 161 HB3 -0.06 0.01 -0.09 -0.04 1.64 1.46 3kelB1 LEU 161 HG -0.12 0.02 -0.17 -0.04 1.64 1.33 3kelB1 LEU 161 HD13 -0.13 0.03 -0.19 -0.04 0.93 0.60 3kelB1 LEU 161 HD23 -0.73 -0.02 -0.14 -0.04 0.89 -0.05 3kelB1 SER 162 H 0.01 0.44 0.34 -0.55 8.46 8.70 3kelB1 SER 162 HA 0.02 0.26 1.00 -0.75 4.49 5.02 3kelB1 SER 162 HB2 -0.07 0.03 0.12 -0.04 3.95 3.99 3kelB1 SER 162 HB3 -0.02 -0.00 -0.06 -0.04 3.93 3.81 3kelB1 PHE 163 H -0.22 0.54 0.40 -0.55 8.34 8.50 3kelB1 PHE 163 HA -0.02 0.15 1.12 -0.75 4.62 5.12 3kelB1 PHE 163 HB2 -0.01 0.02 0.14 -0.04 3.15 3.27 3kelB1 PHE 163 HB3 -0.01 -0.00 -0.16 -0.04 3.06 2.85 3kelB1 PHE 163 HD2 0.00 0.01 -0.30 -0.04 7.28 6.95 3kelB1 PHE 163 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.17 3kelB1 PHE 163 HZ 0.01 0.17 -0.11 -0.04 7.32 7.34 3kelB1 MET 164 H 0.20 0.65 0.49 -0.55 8.47 9.26 3kelB1 MET 164 HA -0.01 0.12 0.72 -0.75 4.52 4.60 3kelB1 MET 164 HB2 0.04 -0.04 -0.05 -0.04 2.15 2.07 3kelB1 MET 164 HB3 0.03 -0.07 0.13 -0.04 2.03 2.08 3kelB1 MET 164 HG2 0.01 0.02 -0.09 -0.04 2.63 2.53 3kelB1 MET 164 HG3 -0.05 0.13 -0.10 -0.04 2.56 2.51 3kelB1 MET 164 HE3 0.01 0.01 -0.27 -0.04 2.10 1.81 3kelB1 THR 165 H 0.06 0.23 0.23 -0.55 8.28 8.24 3kelB1 THR 165 HA 0.04 0.18 1.01 -0.75 4.39 4.86 3kelB1 THR 165 HB 0.01 0.03 0.20 -0.04 4.32 4.52 3kelB1 THR 165 HG23 0.17 0.05 -0.18 -0.04 1.22 1.22 3kelB1 GLN 166 H -0.04 0.51 0.32 -0.55 8.47 8.71 3kelB1 GLN 166 HA -0.02 0.09 0.54 -0.75 4.36 4.23 3kelB1 GLN 166 HB2 -0.09 0.13 0.24 -0.04 2.15 2.40 3kelB1 GLN 166 HB3 -0.10 -0.05 0.10 -0.04 2.02 1.92 3kelB1 GLN 166 HG2 -0.12 -0.25 0.05 -0.04 2.40 2.04 3kelB1 GLN 166 HG3 -0.09 0.06 0.07 -0.04 2.39 2.39 3kelB1 GLN 166 HE21 -0.48 0.09 0.05 -0.04 6.97 6.59 3kelB1 GLN 166 HE22 -0.71 -0.07 0.05 -0.04 7.69 6.92 3kelB1 THR 167 H -0.02 0.12 0.18 -0.55 8.28 8.01 3kelB1 THR 167 HA -0.00 0.33 0.44 -0.75 4.39 4.40 3kelB1 THR 167 HB -0.00 -0.15 0.20 -0.04 4.32 4.33 3kelB1 THR 167 HG23 -0.00 0.08 0.06 -0.04 1.22 1.32 3kelB1 THR 168 H -0.04 0.05 -0.20 -0.55 8.28 7.54 3kelB1 THR 168 HA -0.01 0.26 0.97 -0.75 4.39 4.86 3kelB1 THR 168 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 3kelB1 THR 168 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 3kelB1 LEU 169 H -0.02 0.18 -0.31 -0.55 8.37 7.67 3kelB1 LEU 169 HA 0.04 0.09 0.39 -0.75 4.35 4.12 3kelB1 LEU 169 HB2 -0.03 0.06 -0.11 -0.04 1.64 1.52 3kelB1 LEU 169 HB3 -0.04 0.03 0.03 -0.04 1.64 1.63 3kelB1 LEU 169 HG -0.08 -0.14 -0.06 -0.04 1.64 1.32 3kelB1 LEU 169 HD13 -0.09 0.07 -0.04 -0.04 0.93 0.83 3kelB1 LEU 169 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.50 3kelB1 SER 170 H 0.04 0.13 0.10 -0.55 8.46 8.19 3kelB1 SER 170 HA 0.01 0.13 0.49 -0.75 4.49 4.37 3kelB1 SER 170 HB2 0.02 0.14 0.12 -0.04 3.95 4.19 3kelB1 SER 170 HB3 0.02 -0.00 0.17 -0.04 3.93 4.07 3kelB1 VAL 171 H 0.00 0.22 0.14 -0.55 8.24 8.06 3kelB1 VAL 171 HA 0.00 0.07 0.32 -0.75 4.13 3.76 3kelB1 VAL 171 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 3kelB1 VAL 171 HG13 0.01 0.03 -0.14 -0.04 0.97 0.82 3kelB1 VAL 171 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 3kelB1 ASP 172 H -0.00 0.09 -0.11 -0.55 8.40 7.84 3kelB1 ASP 172 HA -0.00 0.15 0.34 -0.75 4.63 4.36 3kelB1 ASP 172 HB2 -0.00 -0.09 0.07 -0.04 2.71 2.65 3kelB1 ASP 172 HB3 -0.00 0.09 -0.05 -0.04 2.70 2.70 3kelB1 ASP 173 H -0.01 0.03 -0.19 -0.55 8.40 7.69 3kelB1 ASP 173 HA -0.02 0.12 0.40 -0.75 4.63 4.38 3kelB1 ASP 173 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 3kelB1 ASP 173 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 3kelB1 THR 174 H -0.02 0.51 -0.29 -0.55 8.28 7.93 3kelB1 THR 174 HA -0.07 -0.00 0.37 -0.75 4.39 3.93 3kelB1 THR 174 HB -0.02 0.14 0.03 -0.04 4.32 4.43 3kelB1 THR 174 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.04 3kelB1 SER 175 H -0.02 0.43 -0.27 -0.55 8.46 8.05 3kelB1 SER 175 HA -0.03 0.04 0.36 -0.75 4.49 4.11 3kelB1 SER 175 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 3kelB1 SER 175 HB3 -0.01 0.23 0.16 -0.04 3.93 4.27 3kelB1 ASP 176 H -0.04 0.30 -0.30 -0.55 8.40 7.81 3kelB1 ASP 176 HA -0.04 0.07 0.41 -0.75 4.63 4.32 3kelB1 ASP 176 HB2 -0.06 0.15 0.18 -0.04 2.71 2.94 3kelB1 ASP 176 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.58 3kelB1 VAL 177 H -0.11 0.41 -0.13 -0.55 8.24 7.86 3kelB1 VAL 177 HA -0.25 -0.04 0.33 -0.75 4.13 3.42 3kelB1 VAL 177 HB -0.15 0.12 0.09 -0.04 2.12 2.14 3kelB1 VAL 177 HG13 -0.20 -0.01 -0.27 -0.04 0.97 0.46 3kelB1 VAL 177 HG23 -0.13 0.01 -0.13 -0.04 0.95 0.66 3kelB1 ILE 178 H -0.16 0.64 -0.11 -0.55 8.25 8.08 3kelB1 ILE 178 HA -0.38 0.01 0.36 -0.75 4.18 3.41 3kelB1 ILE 178 HB -0.10 0.08 0.10 -0.04 1.89 1.93 3kelB1 ILE 178 HG12 -0.14 0.20 0.01 -0.04 1.49 1.51 3kelB1 ILE 178 HG13 -0.06 0.06 -0.04 -0.04 1.21 1.12 3kelB1 ILE 178 HG23 -0.15 0.02 -0.12 -0.04 0.93 0.64 3kelB1 ILE 178 HD13 -0.73 -0.04 -0.09 -0.04 0.88 -0.02 3kelB1 ASP 179 H -0.09 0.52 -0.21 -0.55 8.40 8.07 3kelB1 ASP 179 HA -0.02 0.04 0.36 -0.75 4.63 4.26 3kelB1 ASP 179 HB2 -0.03 0.10 0.18 -0.04 2.71 2.92 3kelB1 ASP 179 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.64 3kelB1 ALA 180 H -0.18 0.42 -0.25 -0.55 8.40 7.85 3kelB1 ALA 180 HA 0.04 0.03 0.41 -0.75 4.34 4.07 3kelB1 ALA 180 HB3 -0.95 0.01 0.12 -0.04 1.41 0.55 3kelB1 LEU 181 H -0.20 0.48 -0.18 -0.55 8.37 7.92 3kelB1 LEU 181 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 3kelB1 LEU 181 HB2 -0.24 0.14 0.16 -0.04 1.64 1.66 3kelB1 LEU 181 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.46 3kelB1 LEU 181 HG -0.21 0.06 -0.07 -0.04 1.64 1.39 3kelB1 LEU 181 HD13 -0.45 -0.03 -0.14 -0.04 0.93 0.27 3kelB1 LEU 181 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3kelB1 ARG 182 H -0.03 0.53 -0.15 -0.55 8.46 8.25 3kelB1 ARG 182 HA 0.09 0.22 0.32 -0.75 4.34 4.21 3kelB1 ARG 182 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 3kelB1 ARG 182 HB3 0.05 -0.00 -0.03 -0.04 1.80 1.78 3kelB1 ARG 182 HG2 0.10 0.06 -0.07 -0.04 1.67 1.71 3kelB1 ARG 182 HG3 0.00 0.05 -0.03 -0.04 1.67 1.65 3kelB1 ARG 182 HD2 0.05 -0.07 -0.06 -0.04 3.22 3.10 3kelB1 ARG 182 HD3 0.07 0.02 -0.03 -0.04 3.22 3.25 3kelB1 LYS 183 H 0.04 0.36 -0.30 -0.55 8.42 7.97 3kelB1 LYS 183 HA 0.04 0.02 0.42 -0.75 4.32 4.04 3kelB1 LYS 183 HB2 0.10 0.01 0.09 -0.04 1.87 2.03 3kelB1 LYS 183 HB3 0.22 0.06 0.15 -0.04 1.79 2.18 3kelB1 LYS 183 HG2 0.04 0.03 -0.19 -0.04 1.46 1.30 3kelB1 LYS 183 HG3 0.03 -0.04 0.02 -0.04 1.46 1.44 3kelB1 LYS 183 HD2 0.11 -0.03 -0.03 -0.04 1.69 1.71 3kelB1 LYS 183 HD3 0.27 -0.02 -0.03 -0.04 1.68 1.86 3kelB1 LYS 183 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 3kelB1 LYS 183 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.79 3kelB1 ARG 184 H 0.00 0.46 -0.19 -0.55 8.46 8.18 3kelB1 ARG 184 HA -0.14 0.03 0.52 -0.75 4.34 3.99 3kelB1 ARG 184 HB2 0.03 -0.08 0.02 -0.04 1.90 1.83 3kelB1 ARG 184 HB3 -0.42 0.06 0.09 -0.04 1.80 1.49 3kelB1 ARG 184 HG2 -0.74 0.06 -0.08 -0.04 1.67 0.87 3kelB1 ARG 184 HG3 -2.32 -0.03 -0.30 -0.04 1.67 -1.03 3kelB1 ARG 184 HD2 -0.28 -0.01 0.13 -0.04 3.22 3.02 3kelB1 ARG 184 HD3 -0.14 -0.01 0.02 -0.04 3.22 3.06 3kelB1 PHE 185 H -0.02 0.70 -0.14 -0.55 8.34 8.33 3kelB1 PHE 185 HA 0.03 0.14 0.86 -0.75 4.62 4.90 3kelB1 PHE 185 HB2 0.03 0.03 0.17 -0.04 3.15 3.34 3kelB1 PHE 185 HB3 0.03 -0.05 0.06 -0.04 3.06 3.06 3kelB1 PHE 185 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 3kelB1 PHE 185 HE2 -0.03 -0.06 -0.10 -0.04 7.38 7.14 3kelB1 PHE 185 HZ -0.05 0.06 -0.22 -0.04 7.32 7.07 3kelB1 PRO 186 HA 0.08 0.19 0.48 -0.51 4.44 4.68 3kelB1 PRO 186 HB2 0.05 -0.05 0.01 -0.04 2.28 2.25 3kelB1 PRO 186 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 3kelB1 PRO 186 HG2 0.07 -0.06 0.03 -0.04 2.03 2.03 3kelB1 PRO 186 HG3 0.04 0.00 0.03 -0.04 2.03 2.06 3kelB1 PRO 186 HD2 0.09 0.11 0.08 -0.04 3.68 3.92 3kelB1 PRO 186 HD3 0.03 0.29 -0.26 -0.04 3.65 3.67 3kelB1 LYS 187 H 0.12 0.07 -0.35 -0.55 8.42 7.71 3kelB1 LYS 187 HA 0.07 0.18 0.82 -0.75 4.32 4.64 3kelB1 LYS 187 HB2 0.07 0.09 0.06 -0.04 1.87 2.05 3kelB1 LYS 187 HB3 0.05 0.02 0.17 -0.04 1.79 2.00 3kelB1 LYS 187 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 3kelB1 LYS 187 HG3 0.06 -0.06 -0.11 -0.04 1.46 1.30 3kelB1 LYS 187 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 3kelB1 LYS 187 HD3 0.04 0.03 0.05 -0.04 1.68 1.75 3kelB1 LYS 187 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3kelB1 LYS 187 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 3kelB1 ILE 188 H 0.14 0.43 -0.24 -0.55 8.25 8.03 3kelB1 ILE 188 HA 0.08 0.12 0.36 -0.75 4.18 3.99 3kelB1 ILE 188 HB 0.18 0.02 0.02 -0.04 1.89 2.07 3kelB1 ILE 188 HG12 0.36 -0.01 -0.31 -0.04 1.49 1.50 3kelB1 ILE 188 HG13 0.10 -0.02 -0.43 -0.04 1.21 0.82 3kelB1 ILE 188 HG23 0.21 0.00 -0.21 -0.04 0.93 0.88 3kelB1 ILE 188 HD13 0.12 -0.03 -0.24 -0.04 0.88 0.69 3kelB1 VAL 189 H 0.06 0.54 0.47 -0.55 8.24 8.76 3kelB1 VAL 189 HA 0.04 0.20 1.00 -0.75 4.13 4.62 3kelB1 VAL 189 HB -0.03 -0.05 0.09 -0.04 2.12 2.09 3kelB1 VAL 189 HG13 0.02 0.06 -0.02 -0.04 0.97 0.98 3kelB1 VAL 189 HG23 -0.02 0.05 0.07 -0.04 0.95 1.02 3kelB1 GLY 190 H -0.09 0.32 0.19 -0.55 8.43 8.29 3kelB1 GLY 190 HA2 -0.48 0.09 0.60 -0.51 4.01 3.71 3kelB1 GLY 190 HA3 -1.14 0.03 0.33 -0.51 4.01 2.72 3kelB1 PRO 191 HA -0.08 0.11 0.46 -0.51 4.44 4.43 3kelB1 PRO 191 HB2 -0.03 -0.09 0.07 -0.04 2.28 2.19 3kelB1 PRO 191 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 3kelB1 PRO 191 HG2 -0.03 -0.00 -0.54 -0.04 2.03 1.41 3kelB1 PRO 191 HG3 -0.07 -0.10 -0.23 -0.04 2.03 1.60 3kelB1 PRO 191 HD2 -0.88 0.16 0.05 -0.04 3.68 2.96 3kelB1 PRO 191 HD3 -0.41 0.20 0.15 -0.04 3.65 3.55 3kelB1 ARG 192 H -0.01 0.08 0.12 -0.55 8.46 8.10 3kelB1 ARG 192 HA 0.02 0.17 0.38 -0.75 4.34 4.16 3kelB1 ARG 192 HB2 0.02 -0.09 0.12 -0.04 1.90 1.90 3kelB1 ARG 192 HB3 0.02 0.03 0.03 -0.04 1.80 1.85 3kelB1 ARG 192 HG2 0.01 0.08 0.05 -0.04 1.67 1.77 3kelB1 ARG 192 HG3 0.00 -0.04 0.09 -0.04 1.67 1.68 3kelB1 ARG 192 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 3kelB1 ARG 192 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 3kelB1 LYS 193 H 0.03 -0.07 -0.29 -0.55 8.42 7.54 3kelB1 LYS 193 HA 0.09 0.29 0.83 -0.75 4.32 4.77 3kelB1 LYS 193 HB2 0.04 0.02 -0.16 -0.04 1.87 1.74 3kelB1 LYS 193 HB3 0.05 -0.16 0.11 -0.04 1.79 1.75 3kelB1 LYS 193 HG2 0.05 -0.05 -0.19 -0.04 1.46 1.23 3kelB1 LYS 193 HG3 0.05 0.10 0.01 -0.04 1.46 1.57 3kelB1 LYS 193 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 3kelB1 LYS 193 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.55 3kelB1 LYS 193 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.87 3kelB1 LYS 193 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 3kelB1 ASP 194 H 0.06 0.24 0.16 -0.55 8.40 8.31 3kelB1 ASP 194 HA 0.18 0.21 0.41 -0.75 4.63 4.67 3kelB1 ASP 194 HB2 0.09 -0.21 0.12 -0.04 2.71 2.68 3kelB1 ASP 194 HB3 0.13 0.26 -0.11 -0.04 2.70 2.94 3kelB1 ASP 195 H 0.07 0.14 0.07 -0.55 8.40 8.13 3kelB1 ASP 195 HA 0.03 0.25 0.84 -0.75 4.63 5.00 3kelB1 ASP 195 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 3kelB1 ASP 195 HB3 0.02 0.01 0.18 -0.04 2.70 2.86 3kelB1 ILE 196 H 0.04 0.03 -0.22 -0.55 8.25 7.55 3kelB1 ILE 196 HA 0.01 0.01 0.50 -0.75 4.18 3.95 3kelB1 ILE 196 HB 0.02 0.01 0.01 -0.04 1.89 1.89 3kelB1 ILE 196 HG12 0.02 -0.08 -0.03 -0.04 1.49 1.37 3kelB1 ILE 196 HG13 0.01 0.05 -0.15 -0.04 1.21 1.08 3kelB1 ILE 196 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 3kelB1 ILE 196 HD13 -0.01 0.08 -0.11 -0.04 0.88 0.80 3kelB1 CYS 197 H 0.00 0.25 0.39 -0.55 8.50 8.59 3kelB1 CYS 197 HA 0.08 0.22 0.45 -0.75 4.58 4.59 3kelB1 CYS 197 HB2 0.10 -0.09 0.22 -0.04 2.97 3.16 3kelB1 CYS 197 HB3 0.04 0.12 0.21 -0.04 2.97 3.30 3kelB1 TYR 198 H 0.32 0.18 0.21 -0.55 8.29 8.44 3kelB1 TYR 198 HA 0.02 0.18 0.42 -0.75 4.56 4.42 3kelB1 TYR 198 HB2 0.01 0.12 0.11 -0.04 3.06 3.26 3kelB1 TYR 198 HB3 0.02 0.08 0.19 -0.04 2.98 3.22 3kelB1 TYR 198 HD2 0.02 0.07 0.02 -0.04 7.15 7.21 3kelB1 TYR 198 HE2 0.00 0.03 0.06 -0.04 6.85 6.90 3kelB1 ALA 199 H -1.09 0.01 -0.11 -0.55 8.40 6.66 3kelB1 ALA 199 HA -0.50 0.19 0.41 -0.75 4.34 3.68 3kelB1 ALA 199 HB3 -0.54 -0.00 0.09 -0.04 1.41 0.92 3kelB1 THR 200 H -0.17 0.09 -0.23 -0.55 8.28 7.43 3kelB1 THR 200 HA -0.05 0.02 0.45 -0.75 4.39 4.06 3kelB1 THR 200 HB -0.04 0.15 0.15 -0.04 4.32 4.55 3kelB1 THR 200 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 3kelB1 THR 201 H -0.04 0.49 -0.12 -0.55 8.28 8.06 3kelB1 THR 201 HA -0.00 0.01 0.38 -0.75 4.39 4.03 3kelB1 THR 201 HB 0.02 0.05 0.12 -0.04 4.32 4.47 3kelB1 THR 201 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 3kelB1 ASN 202 H -0.03 0.57 -0.14 -0.55 8.53 8.39 3kelB1 ASN 202 HA 0.02 0.06 0.44 -0.75 4.76 4.52 3kelB1 ASN 202 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.93 3kelB1 ASN 202 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 3kelB1 ASN 202 HD21 0.23 -0.04 -0.05 -0.04 7.03 7.13 3kelB1 ASN 202 HD22 0.18 -0.06 -0.09 -0.04 7.74 7.74 3kelB1 ARG 203 H -0.04 0.47 -0.16 -0.55 8.46 8.19 3kelB1 ARG 203 HA 0.00 0.22 0.46 -0.75 4.34 4.27 3kelB1 ARG 203 HB2 -0.02 0.02 0.16 -0.04 1.90 2.02 3kelB1 ARG 203 HB3 0.00 -0.08 0.00 -0.04 1.80 1.69 3kelB1 ARG 203 HG2 0.01 0.06 -0.09 -0.04 1.67 1.61 3kelB1 ARG 203 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.49 3kelB1 ARG 203 HD2 -0.05 -0.06 -0.11 -0.04 3.22 2.96 3kelB1 ARG 203 HD3 0.00 -0.16 -0.06 -0.04 3.22 2.96 3kelB1 GLN 204 H -0.01 0.50 -0.16 -0.55 8.47 8.25 3kelB1 GLN 204 HA 0.00 0.03 0.47 -0.75 4.36 4.10 3kelB1 GLN 204 HB2 -0.00 0.15 0.18 -0.04 2.15 2.44 3kelB1 GLN 204 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 3kelB1 GLN 204 HG2 0.00 0.02 -0.04 -0.04 2.40 2.33 3kelB1 GLN 204 HG3 -0.00 -0.00 0.00 -0.04 2.39 2.35 3kelB1 GLN 204 HE21 0.01 0.38 -0.08 -0.04 6.97 7.23 3kelB1 GLN 204 HE22 0.00 -0.05 -0.09 -0.04 7.69 7.51 3kelB1 GLU 205 H 0.00 0.45 -0.18 -0.55 8.60 8.33 3kelB1 GLU 205 HA 0.01 0.02 0.43 -0.75 4.29 3.99 3kelB1 GLU 205 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 3kelB1 GLU 205 HB3 0.01 0.13 0.21 -0.04 1.99 2.31 3kelB1 GLU 205 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 3kelB1 GLU 205 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3kelB1 ALA 206 H 0.01 0.54 -0.15 -0.55 8.40 8.25 3kelB1 ALA 206 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3kelB1 ALA 206 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.30 3kelB1 VAL 207 H 0.01 0.50 -0.18 -0.55 8.24 8.02 3kelB1 VAL 207 HA 0.01 0.01 0.45 -0.75 4.13 3.84 3kelB1 VAL 207 HB 0.01 0.05 0.11 -0.04 2.12 2.24 3kelB1 VAL 207 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.96 3kelB1 VAL 207 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 3kelB1 ARG 208 H 0.00 0.41 -0.37 -0.55 8.46 7.95 3kelB1 ARG 208 HA -0.00 0.04 0.37 -0.75 4.34 3.99 3kelB1 ARG 208 HB2 0.00 0.07 0.16 -0.04 1.90 2.09 3kelB1 ARG 208 HB3 0.00 0.17 0.17 -0.04 1.80 2.10 3kelB1 ARG 208 HG2 0.00 0.03 -0.09 -0.04 1.67 1.57 3kelB1 ARG 208 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 3kelB1 ARG 208 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3kelB1 ARG 208 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3kelB1 ALA 209 H 0.01 0.38 -0.14 -0.55 8.40 8.09 3kelB1 ALA 209 HA 0.00 0.05 0.42 -0.75 4.34 4.06 3kelB1 ALA 209 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3kelB1 LEU 210 H 0.01 0.34 -0.28 -0.55 8.37 7.89 3kelB1 LEU 210 HA 0.01 0.04 0.39 -0.75 4.35 4.04 3kelB1 LEU 210 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3kelB1 LEU 210 HB3 0.01 0.06 0.14 -0.04 1.64 1.80 3kelB1 LEU 210 HG 0.01 0.03 -0.25 -0.04 1.64 1.39 3kelB1 LEU 210 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 3kelB1 LEU 210 HD23 0.02 -0.05 -0.24 -0.04 0.89 0.58 3kelB1 ALA 211 H 0.00 0.72 -0.08 -0.55 8.40 8.50 3kelB1 ALA 211 HA 0.00 0.00 0.29 -0.75 4.34 3.88 3kelB1 ALA 211 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3kelB1 GLU 212 H 0.00 0.24 -0.57 -0.55 8.60 7.72 3kelB1 GLU 212 HA 0.00 0.05 0.39 -0.75 4.29 3.98 3kelB1 GLU 212 HB2 0.00 0.18 0.09 -0.04 2.09 2.32 3kelB1 GLU 212 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 3kelB1 GLU 212 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 3kelB1 GLU 212 HG3 0.00 0.32 0.08 -0.04 2.34 2.70 3kelB1 GLN 213 H 0.01 0.39 -0.34 -0.55 8.47 7.98 3kelB1 GLN 213 HA 0.01 0.17 0.94 -0.75 4.36 4.72 3kelB1 GLN 213 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 3kelB1 GLN 213 HB3 0.01 -0.08 0.02 -0.04 2.02 1.93 3kelB1 GLN 213 HG2 0.01 0.00 -0.16 -0.04 2.40 2.21 3kelB1 GLN 213 HG3 0.01 0.18 -0.02 -0.04 2.39 2.51 3kelB1 GLN 213 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.85 3kelB1 GLN 213 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 3kelB1 ALA 214 H 0.01 0.43 0.06 -0.55 8.40 8.35 3kelB1 ALA 214 HA 0.02 0.10 0.65 -0.75 4.34 4.35 3kelB1 ALA 214 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.25 3kelB1 GLU 215 H 0.02 0.52 0.37 -0.55 8.60 8.96 3kelB1 GLU 215 HA 0.01 0.16 0.64 -0.75 4.29 4.34 3kelB1 GLU 215 HB2 0.03 0.01 0.25 -0.04 2.09 2.33 3kelB1 GLU 215 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 3kelB1 GLU 215 HG2 0.01 0.04 0.08 -0.04 2.34 2.44 3kelB1 GLU 215 HG3 0.02 0.07 0.10 -0.04 2.34 2.49 3kelB1 VAL 216 H 0.04 0.23 0.28 -0.55 8.24 8.24 3kelB1 VAL 216 HA 0.05 0.31 0.99 -0.75 4.13 4.73 3kelB1 VAL 216 HB 0.09 -0.08 0.12 -0.04 2.12 2.21 3kelB1 VAL 216 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.96 3kelB1 VAL 216 HG23 0.11 0.04 -0.05 -0.04 0.95 1.01 3kelB1 VAL 217 H 0.05 0.74 0.28 -0.55 8.24 8.75 3kelB1 VAL 217 HA 0.05 0.24 1.04 -0.75 4.13 4.71 3kelB1 VAL 217 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 3kelB1 VAL 217 HG13 0.02 -0.04 -0.34 -0.04 0.97 0.57 3kelB1 VAL 217 HG23 0.01 0.02 -0.30 -0.04 0.95 0.63 3kelB1 LEU 218 H 0.07 0.85 0.35 -0.55 8.37 9.09 3kelB1 LEU 218 HA 0.14 0.16 0.96 -0.75 4.35 4.85 3kelB1 LEU 218 HB2 0.07 -0.01 0.19 -0.04 1.64 1.85 3kelB1 LEU 218 HB3 0.11 -0.07 -0.03 -0.04 1.64 1.61 3kelB1 LEU 218 HG 0.11 0.08 -0.15 -0.04 1.64 1.64 3kelB1 LEU 218 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 3kelB1 LEU 218 HD23 0.18 0.01 -0.15 -0.04 0.89 0.89 3kelB1 VAL 219 H 0.08 0.78 0.31 -0.55 8.24 8.86 3kelB1 VAL 219 HA 0.04 0.17 0.90 -0.75 4.13 4.49 3kelB1 VAL 219 HB 0.03 -0.01 0.06 -0.04 2.12 2.17 3kelB1 VAL 219 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 3kelB1 VAL 219 HG23 0.02 0.01 -0.36 -0.04 0.95 0.58 3kelB1 VAL 220 H 0.04 0.68 0.31 -0.55 8.24 8.72 3kelB1 VAL 220 HA 0.06 0.33 0.72 -0.75 4.13 4.48 3kelB1 VAL 220 HB 0.03 -0.08 0.27 -0.04 2.12 2.29 3kelB1 VAL 220 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 3kelB1 VAL 220 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 3kelB1 GLY 221 H 0.06 0.81 0.35 -0.55 8.43 9.11 3kelB1 GLY 221 HA2 0.08 -0.08 0.43 -0.51 4.01 3.93 3kelB1 GLY 221 HA3 0.07 -0.02 0.36 -0.51 4.01 3.91 3kelB1 SER 222 H 0.09 0.12 0.21 -0.55 8.46 8.33 3kelB1 SER 222 HA 0.05 0.22 0.68 -0.75 4.49 4.69 3kelB1 SER 222 HB2 0.07 0.18 0.02 -0.04 3.95 4.18 3kelB1 SER 222 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 3kelB1 LYS 223 H 0.02 0.18 0.15 -0.55 8.42 8.21 3kelB1 LYS 223 HA 0.02 0.16 0.36 -0.75 4.32 4.10 3kelB1 LYS 223 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 3kelB1 LYS 223 HB3 -0.01 0.09 0.04 -0.04 1.79 1.88 3kelB1 LYS 223 HG2 0.02 0.09 0.05 -0.04 1.46 1.58 3kelB1 LYS 223 HG3 0.03 -0.09 0.10 -0.04 1.46 1.46 3kelB1 LYS 223 HD2 0.01 -0.04 0.04 -0.04 1.69 1.67 3kelB1 LYS 223 HD3 0.01 0.05 0.03 -0.04 1.68 1.72 3kelB1 LYS 223 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 3kelB1 LYS 223 HE3 0.04 0.06 0.04 -0.04 2.99 3.08 3kelB1 ASN 224 H -0.03 -0.02 -0.30 -0.55 8.53 7.64 3kelB1 ASN 224 HA -0.07 0.27 0.65 -0.75 4.76 4.85 3kelB1 ASN 224 HB2 -0.36 0.03 0.14 -0.04 2.88 2.66 3kelB1 ASN 224 HB3 -0.15 0.07 0.01 -0.04 2.79 2.69 3kelB1 ASN 224 HD21 -0.19 -0.05 -0.06 -0.04 7.03 6.69 3kelB1 ASN 224 HD22 -0.40 0.09 -0.00 -0.04 7.74 7.39 3kelB1 SER 225 H 0.05 0.51 -0.46 -0.55 8.46 8.02 3kelB1 SER 225 HA 0.32 0.06 0.83 -0.75 4.49 4.94 3kelB1 SER 225 HB2 0.17 0.24 0.19 -0.04 3.95 4.52 3kelB1 SER 225 HB3 0.10 0.23 0.22 -0.04 3.93 4.44 3kelB1 SER 226 H 0.35 0.19 0.18 -0.55 8.46 8.63 3kelB1 SER 226 HA 0.10 0.19 0.38 -0.75 4.49 4.40 3kelB1 SER 226 HB2 0.14 0.08 0.14 -0.04 3.95 4.27 3kelB1 SER 226 HB3 0.09 -0.14 0.18 -0.04 3.93 4.02 3kelB1 ASN 227 H 0.10 0.02 0.00 -0.55 8.53 8.11 3kelB1 ASN 227 HA 0.03 0.31 0.44 -0.75 4.76 4.79 3kelB1 ASN 227 HB2 0.02 0.12 0.10 -0.04 2.88 3.08 3kelB1 ASN 227 HB3 0.04 -0.04 0.15 -0.04 2.79 2.89 3kelB1 ASN 227 HD21 0.08 -0.09 0.03 -0.04 7.03 7.01 3kelB1 ASN 227 HD22 0.09 0.03 0.07 -0.04 7.74 7.89 3kelB1 SER 228 H 0.08 0.00 -0.33 -0.55 8.46 7.66 3kelB1 SER 228 HA 0.04 0.05 0.39 -0.75 4.49 4.22 3kelB1 SER 228 HB2 0.07 0.21 0.08 -0.04 3.95 4.27 3kelB1 SER 228 HB3 0.05 0.11 -0.10 -0.04 3.93 3.95 3kelB1 ASN 229 H 0.04 0.48 -0.13 -0.55 8.53 8.38 3kelB1 ASN 229 HA 0.00 0.05 0.38 -0.75 4.76 4.44 3kelB1 ASN 229 HB2 0.01 0.08 0.15 -0.04 2.88 3.07 3kelB1 ASN 229 HB3 -0.02 -0.00 -0.01 -0.04 2.79 2.71 3kelB1 ASN 229 HD21 0.01 0.21 0.03 -0.04 7.03 7.24 3kelB1 ASN 229 HD22 0.04 0.30 -0.05 -0.04 7.74 7.99 3kelB1 ARG 230 H 0.02 0.38 -0.27 -0.55 8.46 8.03 3kelB1 ARG 230 HA 0.00 0.03 0.40 -0.75 4.34 4.02 3kelB1 ARG 230 HB2 0.02 0.11 0.14 -0.04 1.90 2.14 3kelB1 ARG 230 HB3 0.01 0.01 -0.07 -0.04 1.80 1.72 3kelB1 ARG 230 HG2 0.04 0.01 -0.18 -0.04 1.67 1.50 3kelB1 ARG 230 HG3 0.02 -0.08 0.00 -0.04 1.67 1.57 3kelB1 ARG 230 HD2 0.05 -0.07 0.01 -0.04 3.22 3.18 3kelB1 ARG 230 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 3kelB1 LEU 231 H 0.01 0.33 -0.30 -0.55 8.37 7.86 3kelB1 LEU 231 HA 0.00 0.06 0.42 -0.75 4.35 4.07 3kelB1 LEU 231 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 3kelB1 LEU 231 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 3kelB1 LEU 231 HG 0.02 0.22 0.03 -0.04 1.64 1.87 3kelB1 LEU 231 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 3kelB1 LEU 231 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 3kelB1 ALA 232 H -0.00 0.38 -0.16 -0.55 8.40 8.07 3kelB1 ALA 232 HA -0.03 0.08 0.34 -0.75 4.34 3.98 3kelB1 ALA 232 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.30 3kelB1 GLU 233 H -0.02 0.47 -0.24 -0.55 8.60 8.26 3kelB1 GLU 233 HA -0.05 0.06 0.42 -0.75 4.29 3.96 3kelB1 GLU 233 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 3kelB1 GLU 233 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 3kelB1 GLU 233 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 3kelB1 GLU 233 HG3 -0.03 0.02 0.03 -0.04 2.34 2.31 3kelB1 LEU 234 H -0.02 0.43 -0.23 -0.55 8.37 8.00 3kelB1 LEU 234 HA -0.02 0.00 0.39 -0.75 4.35 3.97 3kelB1 LEU 234 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 3kelB1 LEU 234 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 3kelB1 LEU 234 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 3kelB1 LEU 234 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.89 3kelB1 LEU 234 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.59 3kelB1 ALA 235 H -0.03 0.36 -0.23 -0.55 8.40 7.95 3kelB1 ALA 235 HA -0.02 0.09 0.33 -0.75 4.34 3.98 3kelB1 ALA 235 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 3kelB1 GLN 236 H -0.06 0.42 -0.20 -0.55 8.47 8.08 3kelB1 GLN 236 HA -0.09 0.41 0.49 -0.75 4.36 4.42 3kelB1 GLN 236 HB2 -0.12 0.00 0.16 -0.04 2.15 2.15 3kelB1 GLN 236 HB3 -0.07 0.01 0.16 -0.04 2.02 2.08 3kelB1 GLN 236 HG2 -0.13 0.06 0.11 -0.04 2.40 2.41 3kelB1 GLN 236 HG3 -0.12 -0.08 0.04 -0.04 2.39 2.19 3kelB1 GLN 236 HE21 -0.05 -0.03 -0.14 -0.04 6.97 6.71 3kelB1 GLN 236 HE22 -0.06 -0.04 -0.07 -0.04 7.69 7.48 3kelB1 ARG 237 H -0.04 0.52 -0.17 -0.55 8.46 8.22 3kelB1 ARG 237 HA -0.03 0.02 0.45 -0.75 4.34 4.03 3kelB1 ARG 237 HB2 -0.02 0.10 0.17 -0.04 1.90 2.10 3kelB1 ARG 237 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.75 3kelB1 ARG 237 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.62 3kelB1 ARG 237 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 3kelB1 ARG 237 HD2 -0.02 -0.07 -0.00 -0.04 3.22 3.08 3kelB1 ARG 237 HD3 -0.02 0.13 -0.06 -0.04 3.22 3.23 3kelB1 MET 238 H -0.03 0.32 -0.62 -0.55 8.47 7.59 3kelB1 MET 238 HA -0.02 0.05 0.62 -0.75 4.52 4.42 3kelB1 MET 238 HB2 -0.02 0.13 0.12 -0.04 2.15 2.34 3kelB1 MET 238 HB3 -0.01 0.00 0.11 -0.04 2.03 2.09 3kelB1 MET 238 HG2 -0.01 -0.06 -0.01 -0.04 2.63 2.51 3kelB1 MET 238 HG3 -0.01 0.16 -0.01 -0.04 2.56 2.66 3kelB1 MET 238 HE3 -0.00 0.03 -0.01 -0.04 2.10 2.08 3kelB1 GLY 239 H -0.03 0.43 -0.43 -0.55 8.43 7.85 3kelB1 GLY 239 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.73 3kelB1 GLY 239 HA3 -0.02 0.08 0.61 -0.51 4.01 4.16 3kelB1 LYS 240 H -0.04 0.29 -0.04 -0.55 8.42 8.07 3kelB1 LYS 240 HA -0.03 0.22 0.89 -0.75 4.32 4.65 3kelB1 LYS 240 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 3kelB1 LYS 240 HB3 -0.03 -0.08 -0.22 -0.04 1.79 1.43 3kelB1 LYS 240 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.48 3kelB1 LYS 240 HG3 -0.01 0.04 0.10 -0.04 1.46 1.55 3kelB1 LYS 240 HD2 -0.02 -0.22 -0.81 -0.04 1.69 0.60 3kelB1 LYS 240 HD3 -0.01 -0.02 -0.18 -0.04 1.68 1.43 3kelB1 LYS 240 HE2 -0.00 -0.10 -0.03 -0.04 2.99 2.82 3kelB1 LYS 240 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.79 3kelB1 ARG 241 H -0.04 0.49 0.29 -0.55 8.46 8.65 3kelB1 ARG 241 HA -0.22 0.06 0.74 -0.75 4.34 4.16 3kelB1 ARG 241 HB2 -0.01 0.09 0.27 -0.04 1.90 2.21 3kelB1 ARG 241 HB3 -0.20 -0.05 0.04 -0.04 1.80 1.55 3kelB1 ARG 241 HG2 -0.14 -0.03 0.04 -0.04 1.67 1.49 3kelB1 ARG 241 HG3 -0.06 0.06 0.03 -0.04 1.67 1.67 3kelB1 ARG 241 HD2 0.04 -0.04 0.03 -0.04 3.22 3.20 3kelB1 ARG 241 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 3kelB1 ALA 242 H -0.40 0.20 0.22 -0.55 8.40 7.88 3kelB1 ALA 242 HA -0.12 0.35 1.11 -0.75 4.34 4.93 3kelB1 ALA 242 HB3 -0.13 -0.04 -0.01 -0.04 1.41 1.19 3kelB1 PHE 243 H 0.06 0.55 0.35 -0.55 8.34 8.74 3kelB1 PHE 243 HA -0.25 0.17 0.94 -0.75 4.62 4.72 3kelB1 PHE 243 HB2 -0.28 -0.06 0.02 -0.04 3.15 2.79 3kelB1 PHE 243 HB3 -0.54 0.02 -0.06 -0.04 3.06 2.44 3kelB1 PHE 243 HD2 -0.78 0.02 -0.11 -0.04 7.28 6.37 3kelB1 PHE 243 HE2 -0.71 0.05 -0.09 -0.04 7.38 6.60 3kelB1 PHE 243 HZ -0.58 0.06 -0.04 -0.04 7.32 6.72 3kelB1 LEU 244 H 0.02 0.21 0.14 -0.55 8.37 8.19 3kelB1 LEU 244 HA 0.06 0.22 0.83 -0.75 4.35 4.71 3kelB1 LEU 244 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 3kelB1 LEU 244 HB3 0.03 -0.01 0.13 -0.04 1.64 1.76 3kelB1 LEU 244 HG 0.06 0.12 -0.30 -0.04 1.64 1.47 3kelB1 LEU 244 HD13 0.04 0.02 -0.21 -0.04 0.93 0.74 3kelB1 LEU 244 HD23 0.03 0.00 -0.29 -0.04 0.89 0.59 3kelB1 ILE 245 H 0.10 0.66 0.34 -0.55 8.25 8.80 3kelB1 ILE 245 HA 0.14 0.18 0.95 -0.75 4.18 4.69 3kelB1 ILE 245 HB 0.14 -0.07 0.00 -0.04 1.89 1.93 3kelB1 ILE 245 HG12 0.09 -0.13 -0.29 -0.04 1.49 1.11 3kelB1 ILE 245 HG13 0.12 0.06 -0.25 -0.04 1.21 1.10 3kelB1 ILE 245 HG23 0.38 0.03 -0.39 -0.04 0.93 0.91 3kelB1 ILE 245 HD13 0.13 0.10 -0.22 -0.04 0.88 0.85 3kelB1 ASP 246 H 0.08 0.18 0.19 -0.55 8.40 8.30 3kelB1 ASP 246 HA 0.06 0.02 0.58 -0.75 4.63 4.54 3kelB1 ASP 246 HB2 0.06 0.08 0.15 -0.04 2.71 2.96 3kelB1 ASP 246 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 3kelB1 ASP 247 H 0.05 0.19 0.06 -0.55 8.40 8.16 3kelB1 ASP 247 HA -0.01 0.17 0.38 -0.75 4.63 4.42 3kelB1 ASP 247 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.77 3kelB1 ASP 247 HB3 -0.01 0.14 -0.03 -0.04 2.70 2.76 3kelB1 ALA 248 H -0.03 0.21 0.07 -0.55 8.40 8.11 3kelB1 ALA 248 HA -0.02 0.10 0.31 -0.75 4.34 3.98 3kelB1 ALA 248 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.26 3kelB1 LYS 249 H -0.02 -0.02 -0.36 -0.55 8.42 7.46 3kelB1 LYS 249 HA -0.07 0.17 0.37 -0.75 4.32 4.04 3kelB1 LYS 249 HB2 -0.02 -0.13 -0.01 -0.04 1.87 1.68 3kelB1 LYS 249 HB3 -0.03 0.07 -0.04 -0.04 1.79 1.74 3kelB1 LYS 249 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 3kelB1 LYS 249 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.32 3kelB1 LYS 249 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 3kelB1 LYS 249 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 3kelB1 LYS 249 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3kelB1 LYS 249 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3kelB1 ASP 250 H -0.02 0.33 -0.30 -0.55 8.40 7.85 3kelB1 ASP 250 HA -0.08 0.11 0.45 -0.75 4.63 4.36 3kelB1 ASP 250 HB2 0.09 0.05 0.06 -0.04 2.71 2.86 3kelB1 ASP 250 HB3 0.14 0.04 0.10 -0.04 2.70 2.93 3kelB1 ILE 251 H -0.15 0.33 -0.35 -0.55 8.25 7.53 3kelB1 ILE 251 HA -0.71 -0.04 0.38 -0.75 4.18 3.06 3kelB1 ILE 251 HB -0.17 0.14 0.07 -0.04 1.89 1.89 3kelB1 ILE 251 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 3kelB1 ILE 251 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.15 3kelB1 ILE 251 HG23 -0.14 -0.01 -0.28 -0.04 0.93 0.46 3kelB1 ILE 251 HD13 0.20 -0.02 -0.13 -0.04 0.88 0.89 3kelB1 GLN 252 H -2.25 0.11 0.19 -0.55 8.47 5.98 3kelB1 GLN 252 HA -0.57 0.20 0.80 -0.75 4.36 4.03 3kelB1 GLN 252 HB2 -2.11 -0.07 0.11 -0.04 2.15 0.04 3kelB1 GLN 252 HB3 -0.58 -0.05 0.08 -0.04 2.02 1.43 3kelB1 GLN 252 HG2 -1.57 0.14 0.04 -0.04 2.40 0.96 3kelB1 GLN 252 HG3 -0.43 -0.02 0.03 -0.04 2.39 1.93 3kelB1 GLN 252 HE21 -0.23 -0.02 -0.08 -0.04 6.97 6.60 3kelB1 GLN 252 HE22 -0.44 0.30 -0.15 -0.04 7.69 7.36 3kelB1 GLU 253 H -0.25 0.20 0.14 -0.55 8.60 8.14 3kelB1 GLU 253 HA -0.12 0.14 0.33 -0.75 4.29 3.88 3kelB1 GLU 253 HB2 -0.09 -0.07 0.13 -0.04 2.09 2.02 3kelB1 GLU 253 HB3 -0.06 0.07 -0.00 -0.04 1.99 1.96 3kelB1 GLU 253 HG2 -0.09 0.09 0.03 -0.04 2.34 2.33 3kelB1 GLU 253 HG3 -0.13 -0.02 0.09 -0.04 2.34 2.25 3kelB1 GLU 254 H -0.10 0.07 -0.13 -0.55 8.60 7.89 3kelB1 GLU 254 HA 0.04 0.10 0.40 -0.75 4.29 4.07 3kelB1 GLU 254 HB2 0.07 -0.05 0.02 -0.04 2.09 2.09 3kelB1 GLU 254 HB3 0.13 0.08 -0.01 -0.04 1.99 2.15 3kelB1 GLU 254 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 3kelB1 GLU 254 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 3kelB1 TRP 255 H 0.04 0.22 -0.47 -0.55 7.97 7.20 3kelB1 TRP 255 HA -0.02 0.04 0.34 -0.75 4.62 4.23 3kelB1 TRP 255 HB2 -0.27 0.19 0.09 -0.04 3.23 3.21 3kelB1 TRP 255 HB3 -0.50 -0.01 -0.04 -0.04 3.23 2.63 3kelB1 TRP 255 HD1 -0.06 -0.03 -0.11 -0.04 7.22 6.98 3kelB1 TRP 255 HE1 0.02 0.00 0.00 -0.04 10.20 10.18 3kelB1 TRP 255 HE3 -0.60 0.06 -0.04 -0.04 7.59 6.97 3kelB1 TRP 255 HZ2 0.02 -0.01 0.03 -0.04 7.44 7.44 3kelB1 TRP 255 HZ3 -0.19 -0.08 -0.20 -0.04 7.13 6.62 3kelB1 TRP 255 HH2 -0.02 -0.04 -0.05 -0.04 7.19 7.04 3kelB1 VAL 256 H 0.10 0.30 -0.21 -0.55 8.24 7.87 3kelB1 VAL 256 HA 0.10 0.22 0.92 -0.75 4.13 4.62 3kelB1 VAL 256 HB 0.05 0.03 0.08 -0.04 2.12 2.24 3kelB1 VAL 256 HG13 0.10 -0.03 -0.21 -0.04 0.97 0.78 3kelB1 VAL 256 HG23 0.01 0.01 -0.09 -0.04 0.95 0.85 3kelB1 LYS 257 H 0.06 0.18 -0.12 -0.55 8.42 7.98 3kelB1 LYS 257 HA 0.02 0.05 0.48 -0.75 4.32 4.11 3kelB1 LYS 257 HB2 0.02 -0.00 0.03 -0.04 1.87 1.87 3kelB1 LYS 257 HB3 0.04 0.03 0.14 -0.04 1.79 1.95 3kelB1 LYS 257 HG2 0.02 0.04 -0.22 -0.04 1.46 1.25 3kelB1 LYS 257 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3kelB1 LYS 257 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 3kelB1 LYS 257 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3kelB1 LYS 257 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 3kelB1 LYS 257 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3kelB1 GLU 258 H 0.02 0.18 0.22 -0.55 8.60 8.48 3kelB1 GLU 258 HA 0.02 0.01 0.32 -0.75 4.29 3.89 3kelB1 GLU 258 HB2 0.02 -0.10 -0.24 -0.04 2.09 1.73 3kelB1 GLU 258 HB3 0.03 0.27 0.13 -0.04 1.99 2.38 3kelB1 GLU 258 HG2 0.02 -0.01 0.14 -0.04 2.34 2.45 3kelB1 GLU 258 HG3 0.01 -0.02 0.09 -0.04 2.34 2.39 3kelB1 VAL 259 H 0.04 0.47 -0.56 -0.55 8.24 7.63 3kelB1 VAL 259 HA 0.03 0.02 0.53 -0.75 4.13 3.96 3kelB1 VAL 259 HB 0.05 0.12 0.05 -0.04 2.12 2.30 3kelB1 VAL 259 HG13 0.04 -0.06 -0.18 -0.04 0.97 0.73 3kelB1 VAL 259 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 3kelB1 LYS 260 H 0.02 0.10 0.21 -0.55 8.42 8.20 3kelB1 LYS 260 HA 0.02 0.21 0.68 -0.75 4.32 4.48 3kelB1 LYS 260 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 3kelB1 LYS 260 HB3 0.01 -0.02 0.15 -0.04 1.79 1.90 3kelB1 LYS 260 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.31 3kelB1 LYS 260 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 3kelB1 LYS 260 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 3kelB1 LYS 260 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3kelB1 LYS 260 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 3kelB1 LYS 260 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3kelB1 CYS 261 H 0.02 0.08 0.07 -0.55 8.50 8.13 3kelB1 CYS 261 HA 0.02 0.30 0.91 -0.75 4.58 5.06 3kelB1 CYS 261 HB2 0.01 0.02 -0.10 -0.04 2.97 2.87 3kelB1 CYS 261 HB3 0.02 -0.03 0.21 -0.04 2.97 3.13 3kelB1 VAL 262 H 0.02 0.82 0.29 -0.55 8.24 8.82 3kelB1 VAL 262 HA 0.04 0.13 1.11 -0.75 4.13 4.66 3kelB1 VAL 262 HB 0.05 0.02 -0.08 -0.04 2.12 2.06 3kelB1 VAL 262 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 3kelB1 VAL 262 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.78 3kelB1 GLY 263 H 0.04 0.84 0.44 -0.55 8.43 9.20 3kelB1 GLY 263 HA2 0.02 0.24 1.03 -0.51 4.01 4.80 3kelB1 GLY 263 HA3 0.02 -0.01 0.32 -0.51 4.01 3.82 3kelB1 VAL 264 H 0.02 0.66 0.42 -0.55 8.24 8.79 3kelB1 VAL 264 HA 0.04 0.24 1.16 -0.75 4.13 4.82 3kelB1 VAL 264 HB 0.02 -0.00 0.09 -0.04 2.12 2.18 3kelB1 VAL 264 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.89 3kelB1 VAL 264 HG23 0.03 0.02 -0.24 -0.04 0.95 0.71 3kelB1 THR 265 H 0.03 0.67 0.43 -0.55 8.28 8.87 3kelB1 THR 265 HA 0.02 0.17 0.71 -0.75 4.39 4.53 3kelB1 THR 265 HB 0.02 0.07 -0.10 -0.04 4.32 4.27 3kelB1 THR 265 HG23 0.02 0.00 -0.18 -0.04 1.22 1.03 3kelB1 ALA 266 H 0.03 0.26 0.26 -0.55 8.40 8.41 3kelB1 ALA 266 HA 0.04 0.13 0.92 -0.75 4.34 4.68 3kelB1 ALA 266 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3kelB1 GLY 267 H 0.06 0.62 0.30 -0.55 8.43 8.86 3kelB1 GLY 267 HA2 0.05 0.16 0.43 -0.51 4.01 4.14 3kelB1 GLY 267 HA3 0.07 -0.09 0.36 -0.51 4.01 3.84 3kelB1 ALA 268 H 0.05 0.07 0.07 -0.55 8.40 8.04 3kelB1 ALA 268 HA 0.08 0.58 0.06 -0.75 4.34 4.31 3kelB1 ALA 268 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 3kelB1 SER 269 H 0.10 -0.02 -0.50 -0.55 8.46 7.50 3kelB1 SER 269 HA -0.02 0.23 0.78 -0.75 4.49 4.72 3kelB1 SER 269 HB2 0.09 -0.01 -0.10 -0.04 3.95 3.90 3kelB1 SER 269 HB3 0.04 -0.06 -0.07 -0.04 3.93 3.80 3kelB1 ALA 270 H 0.20 0.43 -0.26 -0.55 8.40 8.24 3kelB1 ALA 270 HA 0.20 0.11 0.78 -0.75 4.34 4.68 3kelB1 ALA 270 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 3kelB1 PRO 271 HA -0.78 0.09 0.46 -0.51 4.44 3.70 3kelB1 PRO 271 HB2 -0.15 -0.08 0.06 -0.04 2.28 2.07 3kelB1 PRO 271 HB3 -0.10 0.11 0.10 -0.04 2.02 2.09 3kelB1 PRO 271 HG2 0.48 0.05 0.05 -0.04 2.03 2.57 3kelB1 PRO 271 HG3 0.41 0.11 0.03 -0.04 2.03 2.54 3kelB1 PRO 271 HD2 0.09 0.05 0.22 -0.04 3.68 4.00 3kelB1 PRO 271 HD3 0.32 0.32 0.35 -0.04 3.65 4.60 3kelB1 ASP 272 H -0.39 0.22 0.19 -0.55 8.40 7.87 3kelB1 ASP 272 HA -0.12 0.10 0.37 -0.75 4.63 4.23 3kelB1 ASP 272 HB2 -0.16 0.06 0.15 -0.04 2.71 2.71 3kelB1 ASP 272 HB3 -0.14 0.02 0.10 -0.04 2.70 2.64 3kelB1 ILE 273 H -0.15 0.08 -0.22 -0.55 8.25 7.41 3kelB1 ILE 273 HA -0.09 0.12 0.34 -0.75 4.18 3.80 3kelB1 ILE 273 HB -0.07 0.02 0.07 -0.04 1.89 1.87 3kelB1 ILE 273 HG12 -0.04 0.04 0.04 -0.04 1.49 1.49 3kelB1 ILE 273 HG13 -0.01 0.06 -0.01 -0.04 1.21 1.22 3kelB1 ILE 273 HG23 -0.25 -0.01 -0.13 -0.04 0.93 0.50 3kelB1 ILE 273 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.74 3kelB1 LEU 274 H -0.22 0.27 -0.39 -0.55 8.37 7.49 3kelB1 LEU 274 HA -0.19 0.04 0.42 -0.75 4.35 3.86 3kelB1 LEU 274 HB2 -0.12 0.14 0.05 -0.04 1.64 1.67 3kelB1 LEU 274 HB3 -0.11 0.00 0.03 -0.04 1.64 1.52 3kelB1 LEU 274 HG -0.49 -0.05 0.05 -0.04 1.64 1.11 3kelB1 LEU 274 HD13 -0.06 0.02 0.08 -0.04 0.93 0.93 3kelB1 LEU 274 HD23 -0.59 0.00 0.03 -0.04 0.89 0.29 3kelB1 VAL 275 H -0.09 0.27 -0.17 -0.55 8.24 7.70 3kelB1 VAL 275 HA -0.03 0.03 0.38 -0.75 4.13 3.76 3kelB1 VAL 275 HB -0.05 0.14 0.11 -0.04 2.12 2.28 3kelB1 VAL 275 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.76 3kelB1 VAL 275 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.81 3kelB1 GLN 276 H -0.06 0.49 -0.14 -0.55 8.47 8.21 3kelB1 GLN 276 HA -0.03 0.06 0.38 -0.75 4.36 4.02 3kelB1 GLN 276 HB2 -0.05 0.12 0.13 -0.04 2.15 2.31 3kelB1 GLN 276 HB3 -0.03 0.02 0.01 -0.04 2.02 1.97 3kelB1 GLN 276 HG2 -0.05 0.12 -0.03 -0.04 2.40 2.39 3kelB1 GLN 276 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.25 3kelB1 GLN 276 HE21 -0.02 0.06 -0.07 -0.04 6.97 6.90 3kelB1 GLN 276 HE22 -0.04 -0.04 -0.08 -0.04 7.69 7.49 3kelB1 ASN 277 H -0.06 0.40 -0.23 -0.55 8.53 8.09 3kelB1 ASN 277 HA -0.03 0.10 0.51 -0.75 4.76 4.58 3kelB1 ASN 277 HB2 -0.06 0.04 0.16 -0.04 2.88 2.97 3kelB1 ASN 277 HB3 -0.04 -0.07 0.04 -0.04 2.79 2.68 3kelB1 ASN 277 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 3kelB1 ASN 277 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.70 3kelB1 VAL 278 H -0.03 0.41 -0.22 -0.55 8.24 7.84 3kelB1 VAL 278 HA -0.01 -0.03 0.47 -0.75 4.13 3.80 3kelB1 VAL 278 HB -0.01 0.17 0.19 -0.04 2.12 2.43 3kelB1 VAL 278 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 3kelB1 VAL 278 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 3kelB1 VAL 279 H -0.02 0.57 -0.12 -0.55 8.24 8.13 3kelB1 VAL 279 HA -0.00 0.05 0.32 -0.75 4.13 3.74 3kelB1 VAL 279 HB -0.02 0.13 0.16 -0.04 2.12 2.36 3kelB1 VAL 279 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.80 3kelB1 VAL 279 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.89 3kelB1 ALA 280 H -0.02 0.45 -0.16 -0.55 8.40 8.12 3kelB1 ALA 280 HA -0.01 0.05 0.35 -0.75 4.34 3.98 3kelB1 ALA 280 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3kelB1 ARG 281 H -0.02 0.50 -0.24 -0.55 8.46 8.14 3kelB1 ARG 281 HA -0.03 0.02 0.41 -0.75 4.34 3.99 3kelB1 ARG 281 HB2 -0.04 -0.07 0.10 -0.04 1.90 1.85 3kelB1 ARG 281 HB3 -0.03 0.08 0.18 -0.04 1.80 1.99 3kelB1 ARG 281 HG2 -0.07 0.07 -0.02 -0.04 1.67 1.61 3kelB1 ARG 281 HG3 -0.06 0.02 -0.26 -0.04 1.67 1.33 3kelB1 ARG 281 HD2 -0.05 -0.01 0.05 -0.04 3.22 3.17 3kelB1 ARG 281 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 3kelB1 LEU 282 H -0.01 0.56 -0.13 -0.55 8.37 8.24 3kelB1 LEU 282 HA -0.01 0.02 0.35 -0.75 4.35 3.96 3kelB1 LEU 282 HB2 0.00 0.13 0.09 -0.04 1.64 1.82 3kelB1 LEU 282 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.54 3kelB1 LEU 282 HG 0.01 0.12 -0.01 -0.04 1.64 1.72 3kelB1 LEU 282 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 3kelB1 LEU 282 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 3kelB1 GLN 283 H -0.01 0.48 -0.30 -0.55 8.47 8.09 3kelB1 GLN 283 HA -0.01 0.17 0.50 -0.75 4.36 4.27 3kelB1 GLN 283 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 3kelB1 GLN 283 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 3kelB1 GLN 283 HG2 -0.00 0.26 -0.24 -0.04 2.40 2.37 3kelB1 GLN 283 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 3kelB1 GLN 283 HE21 -0.01 -0.15 -0.05 -0.04 6.97 6.72 3kelB1 GLN 283 HE22 -0.00 0.24 0.01 -0.04 7.69 7.90 3kelB1 GLN 284 H -0.02 0.41 -0.17 -0.55 8.47 8.14 3kelB1 GLN 284 HA -0.01 0.07 0.53 -0.75 4.36 4.19 3kelB1 GLN 284 HB2 -0.02 -0.07 0.15 -0.04 2.15 2.16 3kelB1 GLN 284 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3kelB1 GLN 284 HG2 -0.03 0.17 0.23 -0.04 2.40 2.73 3kelB1 GLN 284 HG3 -0.03 -0.00 -0.11 -0.04 2.39 2.21 3kelB1 GLN 284 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 3kelB1 GLN 284 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 3kelB1 LEU 285 H -0.02 0.22 -0.88 -0.55 8.37 7.15 3kelB1 LEU 285 HA -0.02 0.09 0.78 -0.75 4.35 4.44 3kelB1 LEU 285 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 3kelB1 LEU 285 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.66 3kelB1 LEU 285 HG -0.04 0.16 -0.11 -0.04 1.64 1.60 3kelB1 LEU 285 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.62 3kelB1 LEU 285 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3kelB1 GLY 286 H -0.01 0.37 -0.38 -0.55 8.43 7.86 3kelB1 GLY 286 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 3kelB1 GLY 286 HA3 -0.00 0.13 0.84 -0.51 4.01 4.47 3kelB1 GLY 287 H -0.00 0.48 0.04 -0.55 8.43 8.40 3kelB1 GLY 287 HA2 0.00 0.31 0.42 -0.51 4.01 4.24 3kelB1 GLY 287 HA3 0.00 -0.13 0.09 -0.51 4.01 3.46 3kelB1 GLY 288 H 0.00 0.36 0.21 -0.55 8.43 8.45 3kelB1 GLY 288 HA2 -0.00 0.15 0.72 -0.51 4.01 4.37 3kelB1 GLY 288 HA3 0.00 -0.03 0.40 -0.51 4.01 3.87 3kelB1 GLU 289 H -0.00 0.09 0.14 -0.55 8.60 8.28 3kelB1 GLU 289 HA -0.00 0.02 0.47 -0.75 4.29 4.02 3kelB1 GLU 289 HB2 -0.00 0.04 0.04 -0.04 2.09 2.12 3kelB1 GLU 289 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 3kelB1 GLU 289 HG2 0.00 -0.04 0.12 -0.04 2.34 2.38 3kelB1 GLU 289 HG3 0.00 0.04 -0.09 -0.04 2.34 2.25 3kelB1 ALA 290 H -0.00 0.03 0.16 -0.55 8.40 8.04 3kelB1 ALA 290 HA 0.00 0.18 0.46 -0.75 4.34 4.23 3kelB1 ALA 290 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.34 3kelB1 ILE 291 H 0.00 0.77 0.39 -0.55 8.25 8.87 3kelB1 ILE 291 HA 0.00 0.20 0.98 -0.75 4.18 4.61 3kelB1 ILE 291 HB 0.00 0.01 0.18 -0.04 1.89 2.05 3kelB1 ILE 291 HG12 0.00 -0.00 -0.07 -0.04 1.49 1.38 3kelB1 ILE 291 HG13 0.00 0.19 -0.13 -0.04 1.21 1.23 3kelB1 ILE 291 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 3kelB1 ILE 291 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.80 3kelB1 PRO 292 HA 0.00 0.04 0.60 -0.51 4.44 4.58 3kelB1 PRO 292 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 3kelB1 PRO 292 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 3kelB1 PRO 292 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 3kelB1 PRO 292 HG3 -0.00 -0.02 -0.06 -0.04 2.03 1.91 3kelB1 PRO 292 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3kelB1 PRO 292 HD3 0.00 0.38 0.17 -0.04 3.65 4.16 3kelB1 LEU 293 H 0.01 0.59 0.30 -0.55 8.37 8.72 3kelB1 LEU 293 HA 0.01 0.07 0.58 -0.75 4.35 4.25 3kelB1 LEU 293 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 3kelB1 LEU 293 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 3kelB1 LEU 293 HG 0.01 0.05 0.01 -0.04 1.64 1.67 3kelB1 LEU 293 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 3kelB1 LEU 293 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3kelB1 GLU 294 H 0.01 0.09 0.16 -0.55 8.60 8.31 3kelB1 GLU 294 HA 0.01 0.06 0.51 -0.75 4.29 4.12 3kelB1 GLU 294 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 3kelB1 GLU 294 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 3kelB1 GLU 294 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 3kelB1 GLU 294 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 3kelB1 GLY 295 H 0.01 0.18 0.15 -0.55 8.43 8.22 3kelB1 GLY 295 HA2 0.01 0.09 0.64 -0.51 4.01 4.24 3kelB1 GLY 295 HA3 0.01 0.28 0.18 -0.51 4.01 3.97 3kelB1 ARG 296 H 0.02 0.16 0.16 -0.55 8.46 8.25 3kelB1 ARG 296 HA 0.02 0.01 0.43 -0.75 4.34 4.04 3kelB1 ARG 296 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 3kelB1 ARG 296 HB3 0.03 -0.03 0.14 -0.04 1.80 1.91 3kelB1 ARG 296 HG2 0.05 -0.09 -0.06 -0.04 1.67 1.53 3kelB1 ARG 296 HG3 0.03 0.17 -0.08 -0.04 1.67 1.75 3kelB1 ARG 296 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 3kelB1 ARG 296 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 3kelB1 GLU 297 H 0.01 0.09 0.21 -0.55 8.60 8.37 3kelB1 GLU 297 HA 0.02 0.13 0.65 -0.75 4.29 4.34 3kelB1 GLU 297 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 3kelB1 GLU 297 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 3kelB1 GLU 297 HG2 -0.00 0.06 -0.21 -0.04 2.34 2.15 3kelB1 GLU 297 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 3kelB1 GLU 298 H 0.03 0.24 0.21 -0.55 8.60 8.53 3kelB1 GLU 298 HA 0.01 0.10 0.86 -0.75 4.29 4.51 3kelB1 GLU 298 HB2 0.08 0.07 0.12 -0.04 2.09 2.32 3kelB1 GLU 298 HB3 0.14 -0.14 0.09 -0.04 1.99 2.04 3kelB1 GLU 298 HG2 0.17 0.02 -0.14 -0.04 2.34 2.36 3kelB1 GLU 298 HG3 0.09 0.15 -0.11 -0.04 2.34 2.43 3kelB1 ASN 299 H -0.11 0.07 0.15 -0.55 8.53 8.09 3kelB1 ASN 299 HA -0.05 0.27 0.87 -0.75 4.76 5.10 3kelB1 ASN 299 HB2 -0.05 0.03 0.14 -0.04 2.88 2.96 3kelB1 ASN 299 HB3 -0.04 0.06 -0.13 -0.04 2.79 2.64 3kelB1 ASN 299 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 3kelB1 ASN 299 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.64 3kelB1 ILE 300 H -0.23 -0.04 0.09 -0.55 8.25 7.53 3kelB1 ILE 300 HA -0.24 0.22 0.70 -0.75 4.18 4.10 3kelB1 ILE 300 HB -0.66 -0.13 0.11 -0.04 1.89 1.17 3kelB1 ILE 300 HG12 -0.30 0.13 0.02 -0.04 1.49 1.30 3kelB1 ILE 300 HG13 -0.39 -0.13 0.08 -0.04 1.21 0.73 3kelB1 ILE 300 HG23 -0.68 0.01 -0.09 -0.04 0.93 0.14 3kelB1 ILE 300 HD13 -0.82 -0.01 0.05 -0.04 0.88 0.06 3kelB1 VAL 301 H -0.27 0.32 0.23 -0.55 8.24 7.98 3kelB1 VAL 301 HA -0.21 0.07 0.79 -0.75 4.13 4.03 3kelB1 VAL 301 HB -0.07 0.03 0.03 -0.04 2.12 2.07 3kelB1 VAL 301 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 3kelB1 VAL 301 HG23 -0.06 0.02 -0.27 -0.04 0.95 0.60 3kelB1 PHE 302 H -0.02 0.22 0.09 -0.55 8.34 8.08 3kelB1 PHE 302 HA -0.00 0.17 0.91 -0.75 4.62 4.94 3kelB1 PHE 302 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 3kelB1 PHE 302 HB3 0.00 0.15 0.02 -0.04 3.06 3.19 3kelB1 PHE 302 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 3kelB1 PHE 302 HE2 0.03 -0.05 -0.01 -0.04 7.38 7.32 3kelB1 PHE 302 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3kelB1 GLU 303 H 0.13 0.13 0.05 -0.55 8.60 8.37 3kelB1 GLU 303 HA 0.06 0.04 0.45 -0.75 4.29 4.08 3kelB1 GLU 303 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 3kelB1 GLU 303 HB3 0.03 0.15 0.01 -0.04 1.99 2.15 3kelB1 GLU 303 HG2 0.03 0.01 -0.02 -0.04 2.34 2.31 3kelB1 GLU 303 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.25 3kelB1 VAL 304 H 0.03 0.07 0.10 -0.55 8.24 7.88 3kelB1 VAL 304 HA 0.02 0.10 0.46 -0.75 4.13 3.95 3kelB1 VAL 304 HB -0.04 0.06 -0.02 -0.04 2.12 2.09 3kelB1 VAL 304 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 3kelB1 VAL 304 HG23 -0.02 0.05 -0.27 -0.04 0.95 0.67 3kelB1 PRO 305 HA 0.04 0.05 0.42 -0.51 4.44 4.43 3kelB1 PRO 305 HB2 0.11 -0.05 0.02 -0.04 2.28 2.32 3kelB1 PRO 305 HB3 0.10 0.07 0.13 -0.04 2.02 2.27 3kelB1 PRO 305 HG2 -0.09 0.01 0.03 -0.04 2.03 1.94 3kelB1 PRO 305 HG3 0.09 0.06 0.04 -0.04 2.03 2.18 3kelB1 PRO 305 HD2 -0.03 0.08 0.16 -0.04 3.68 3.86 3kelB1 PRO 305 HD3 0.03 0.17 0.13 -0.04 3.65 3.94 3kelB1 LYS 306 H 0.04 0.14 0.16 -0.55 8.42 8.20 3kelB1 LYS 306 HA 0.01 0.09 0.35 -0.75 4.32 4.02 3kelB1 LYS 306 HB2 0.02 0.06 0.04 -0.04 1.87 1.94 3kelB1 LYS 306 HB3 0.03 0.01 0.14 -0.04 1.79 1.92 3kelB1 LYS 306 HG2 0.05 -0.07 0.12 -0.04 1.46 1.52 3kelB1 LYS 306 HG3 0.05 0.03 -0.03 -0.04 1.46 1.48 3kelB1 LYS 306 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 3kelB1 LYS 306 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 3kelB1 LYS 306 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3kelB1 LYS 306 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 3kelB1 GLU 307 H 0.08 0.02 -0.28 -0.55 8.60 7.87 3kelB1 GLU 307 HA 0.06 0.09 0.33 -0.75 4.29 4.03 3kelB1 GLU 307 HB2 0.24 -0.00 -0.08 -0.04 2.09 2.21 3kelB1 GLU 307 HB3 0.22 0.08 0.04 -0.04 1.99 2.29 3kelB1 GLU 307 HG2 0.16 0.06 0.01 -0.04 2.34 2.53 3kelB1 GLU 307 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 3kelB1 LEU 308 H -0.03 0.41 -0.53 -0.55 8.37 7.67 3kelB1 LEU 308 HA -0.12 0.29 0.84 -0.75 4.35 4.60 3kelB1 LEU 308 HB2 -0.16 -0.01 -0.04 -0.04 1.64 1.40 3kelB1 LEU 308 HB3 -0.19 -0.04 0.09 -0.04 1.64 1.46 3kelB1 LEU 308 HG -0.58 -0.11 -0.22 -0.04 1.64 0.69 3kelB1 LEU 308 HD13 -0.78 0.00 -0.01 -0.04 0.93 0.10 3kelB1 LEU 308 HD23 -0.40 0.05 -0.16 -0.04 0.89 0.34 3kelB1 ARG 309 H -0.03 0.35 -0.30 -0.55 8.46 7.93 3kelB1 ARG 309 HA -0.03 0.07 0.32 -0.75 4.34 3.94 3kelB1 ARG 309 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.84 3kelB1 ARG 309 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.70 3kelB1 ARG 309 HG2 -0.01 0.55 0.16 -0.04 1.67 2.33 3kelB1 ARG 309 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 3kelB1 ARG 309 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 3kelB1 ARG 309 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14