============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 10 0.900 22.568 14.315 33.439 -99.200 -91.000 TYR 15 0.840 19.247 4.935 31.580 -99.200 -91.000 PHE 23 1.000 11.403 5.962 33.477 -99.200 -91.000 PHE 30 1.000 8.255 8.424 46.209 -99.200 -91.000 PHE 40 1.000 32.390 13.224 35.067 -99.200 -91.000 HIS 43 0.900 29.773 3.354 33.215 -99.200 -91.000 TYR 46 0.840 30.379 3.420 28.643 -99.200 -91.000 HIS 48 0.900 38.538 6.789 24.902 -99.200 -91.000 TRP 49 1.040 36.191 8.765 32.330 -99.200 -91.000 TRP6 49 1.020 36.635 10.532 33.830 -99.200 -91.000 TYR 63 0.840 19.668 25.122 50.925 -99.200 -91.000 TYR 74 0.840 13.523 19.501 48.253 -99.200 -91.000 TYR 76 0.840 11.232 10.005 51.891 -99.200 -91.000 TYR 81 0.840 31.843 8.523 43.185 -99.200 -91.000 PHE 87 1.000 28.813 18.244 45.593 -99.200 -91.000 TYR 107 0.840 21.433 12.144 54.124 -99.200 -91.000 TRP 117 1.040 36.614 -5.518 42.775 -99.200 -91.000 TRP6 117 1.020 34.322 -5.568 42.190 -99.200 -91.000 TYR 124 0.840 34.435 1.176 44.407 -99.200 -91.000 TYR 133 0.840 30.267 9.185 53.053 -99.200 -91.000 PHE 149 1.000 36.222 -1.633 51.774 -99.200 -91.000 HIS 160 0.900 36.048 -12.035 60.776 -99.200 -91.000 HIS 173 0.900 19.753 0.267 63.279 -99.200 -91.000 TYR 195 0.840 21.077 -18.431 45.032 -99.200 -91.000 PHE 221 1.000 24.461 -6.312 35.132 -99.200 -91.000 PHE 228 1.000 19.035 -2.278 47.889 -99.200 -91.000 TRP 235 1.040 9.270 -0.410 46.138 -99.200 -91.000 TRP6 235 1.020 6.989 -0.212 45.536 -99.200 -91.000 HIS 237 0.900 6.449 8.057 51.148 -99.200 -91.000 HIS 239 0.900 4.492 -1.644 51.072 -99.200 -91.000 HIS 255 0.900 15.031 -11.440 39.003 -99.200 -91.000 HIS 256 0.900 10.844 -8.611 37.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kbiA1 GLU 4 HA -0.06 -0.02 0.20 -0.75 4.29 3.66 3kbiA1 GLU 4 HB2 -0.03 -0.04 -0.09 -0.04 2.09 1.90 3kbiA1 GLU 4 HB3 -0.04 0.00 0.04 -0.04 1.99 1.95 3kbiA1 GLU 4 HG2 -0.03 0.01 0.01 -0.04 2.34 2.28 3kbiA1 GLU 4 HG3 -0.03 -0.02 -0.07 -0.04 2.34 2.18 3kbiA1 CYS 5 H -0.10 0.18 0.10 -0.55 8.50 8.14 3kbiA1 CYS 5 HA 0.06 0.16 0.86 -0.75 4.58 4.90 3kbiA1 CYS 5 HB2 -0.11 0.06 0.01 -0.04 2.97 2.88 3kbiA1 CYS 5 HB3 -0.29 -0.03 0.16 -0.04 2.97 2.77 3kbiA1 ARG 6 H 0.09 0.21 0.16 -0.55 8.46 8.37 3kbiA1 ARG 6 HA 0.14 0.29 0.84 -0.75 4.34 4.85 3kbiA1 ARG 6 HB2 -0.03 -0.08 0.23 -0.04 1.90 1.98 3kbiA1 ARG 6 HB3 0.02 0.03 0.07 -0.04 1.80 1.87 3kbiA1 ARG 6 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 3kbiA1 ARG 6 HG3 -0.03 0.05 -0.09 -0.04 1.67 1.56 3kbiA1 ARG 6 HD2 -0.22 0.19 0.08 -0.04 3.22 3.22 3kbiA1 ARG 6 HD3 -0.25 -0.04 0.02 -0.04 3.22 2.91 3kbiA1 VAL 7 H 0.23 0.60 0.26 -0.55 8.24 8.77 3kbiA1 VAL 7 HA 0.24 0.25 0.93 -0.75 4.13 4.80 3kbiA1 VAL 7 HB 0.05 -0.09 -0.03 -0.04 2.12 2.00 3kbiA1 VAL 7 HG13 -0.02 -0.02 -0.38 -0.04 0.97 0.51 3kbiA1 VAL 7 HG23 -0.02 0.04 -0.34 -0.04 0.95 0.59 3kbiA1 LEU 8 H -0.05 0.66 0.24 -0.55 8.37 8.67 3kbiA1 LEU 8 HA -0.21 0.19 0.95 -0.75 4.35 4.52 3kbiA1 LEU 8 HB2 -1.65 0.06 0.04 -0.04 1.64 0.04 3kbiA1 LEU 8 HB3 -0.44 0.01 0.26 -0.04 1.64 1.42 3kbiA1 LEU 8 HG -0.21 -0.09 -0.26 -0.04 1.64 1.05 3kbiA1 LEU 8 HD13 -0.23 0.02 -0.09 -0.04 0.93 0.59 3kbiA1 LEU 8 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.48 3kbiA1 SER 9 H -0.03 0.78 0.27 -0.55 8.46 8.93 3kbiA1 SER 9 HA 0.01 0.28 1.08 -0.75 4.49 5.10 3kbiA1 SER 9 HB2 0.00 0.03 -0.15 -0.04 3.95 3.80 3kbiA1 SER 9 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 3kbiA1 ILE 10 H 0.03 0.61 0.29 -0.55 8.25 8.63 3kbiA1 ILE 10 HA 0.06 0.24 1.01 -0.75 4.18 4.74 3kbiA1 ILE 10 HB 0.07 -0.01 0.23 -0.04 1.89 2.14 3kbiA1 ILE 10 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.29 3kbiA1 ILE 10 HG13 -0.05 0.04 -0.16 -0.04 1.21 1.01 3kbiA1 ILE 10 HG23 0.18 -0.03 -0.08 -0.04 0.93 0.96 3kbiA1 ILE 10 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.67 3kbiA1 GLN 11 H 0.06 0.61 0.34 -0.55 8.47 8.94 3kbiA1 GLN 11 HA 0.07 0.17 0.82 -0.75 4.36 4.66 3kbiA1 GLN 11 HB2 0.05 0.04 -0.09 -0.04 2.15 2.12 3kbiA1 GLN 11 HB3 0.05 -0.25 0.19 -0.04 2.02 1.96 3kbiA1 GLN 11 HG2 0.08 -0.02 -0.06 -0.04 2.40 2.36 3kbiA1 GLN 11 HG3 0.06 0.09 -0.71 -0.04 2.39 1.80 3kbiA1 GLN 11 HE21 0.04 0.07 -0.25 -0.04 6.97 6.78 3kbiA1 GLN 11 HE22 0.04 0.09 -0.32 -0.04 7.69 7.46 3kbiA1 SER 12 H 0.01 0.09 0.23 -0.55 8.46 8.25 3kbiA1 SER 12 HA -0.06 -0.06 0.60 -0.75 4.49 4.22 3kbiA1 SER 12 HB2 -0.23 0.10 -0.01 -0.04 3.95 3.77 3kbiA1 SER 12 HB3 -0.11 0.06 0.09 -0.04 3.93 3.93 3kbiA1 HIS 13 H -0.01 0.52 0.28 -0.55 8.41 8.66 3kbiA1 HIS 13 HA -0.03 0.08 0.97 -0.75 4.63 4.91 3kbiA1 HIS 13 HB2 -0.00 -0.02 0.03 -0.04 3.26 3.23 3kbiA1 HIS 13 HB3 -0.01 0.14 0.28 -0.04 3.20 3.57 3kbiA1 HIS 13 HD2 0.00 -0.09 0.04 -0.04 6.97 6.87 3kbiA1 HIS 13 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 3kbiA1 VAL 14 H -0.55 0.28 0.13 -0.55 8.24 7.55 3kbiA1 VAL 14 HA -0.12 0.31 0.79 -0.75 4.13 4.36 3kbiA1 VAL 14 HB -0.12 0.13 -0.24 -0.04 2.12 1.84 3kbiA1 VAL 14 HG13 -0.04 -0.05 -0.43 -0.04 0.97 0.40 3kbiA1 VAL 14 HG23 -0.19 -0.01 -0.36 -0.04 0.95 0.35 3kbiA1 ILE 15 H -0.11 0.36 0.15 -0.55 8.25 8.10 3kbiA1 ILE 15 HA -0.12 0.08 0.60 -0.75 4.18 3.98 3kbiA1 ILE 15 HB -0.06 0.04 0.30 -0.04 1.89 2.13 3kbiA1 ILE 15 HG12 0.05 0.01 -0.03 -0.04 1.49 1.48 3kbiA1 ILE 15 HG13 0.02 0.05 -0.09 -0.04 1.21 1.15 3kbiA1 ILE 15 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 3kbiA1 ILE 15 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 3kbiA1 ARG 16 H -0.14 0.51 0.23 -0.55 8.46 8.51 3kbiA1 ARG 16 HA -0.15 0.15 0.86 -0.75 4.34 4.45 3kbiA1 ARG 16 HB2 -0.11 -0.00 0.11 -0.04 1.90 1.86 3kbiA1 ARG 16 HB3 -0.19 0.09 0.28 -0.04 1.80 1.94 3kbiA1 ARG 16 HG2 -0.13 -0.02 0.01 -0.04 1.67 1.49 3kbiA1 ARG 16 HG3 -0.10 -0.05 -0.23 -0.04 1.67 1.25 3kbiA1 ARG 16 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 3kbiA1 ARG 16 HD3 -0.07 -0.03 0.14 -0.04 3.22 3.21 3kbiA1 GLY 17 H -0.27 0.19 0.13 -0.55 8.43 7.93 3kbiA1 GLY 17 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 3kbiA1 GLY 17 HA3 -0.05 0.10 0.82 -0.51 4.01 4.37 3kbiA1 TYR 18 H 0.17 0.16 0.08 -0.55 8.29 8.15 3kbiA1 TYR 18 HA 0.03 0.16 0.80 -0.75 4.56 4.79 3kbiA1 TYR 18 HB2 0.06 -0.05 0.15 -0.04 3.06 3.18 3kbiA1 TYR 18 HB3 0.05 0.04 -0.14 -0.04 2.98 2.89 3kbiA1 TYR 18 HD2 0.04 0.13 -0.09 -0.04 7.15 7.19 3kbiA1 TYR 18 HE2 -0.03 0.03 0.00 -0.04 6.85 6.82 3kbiA1 VAL 19 H 0.02 0.36 0.06 -0.55 8.24 8.13 3kbiA1 VAL 19 HA 0.05 0.12 0.60 -0.75 4.13 4.15 3kbiA1 VAL 19 HB -0.05 -0.08 0.05 -0.04 2.12 2.00 3kbiA1 VAL 19 HG13 0.05 -0.01 -0.35 -0.04 0.97 0.61 3kbiA1 VAL 19 HG23 -0.03 0.00 -0.29 -0.04 0.95 0.60 3kbiA1 GLY 20 H 0.01 0.08 0.14 -0.55 8.43 8.11 3kbiA1 GLY 20 HA2 0.04 0.04 0.37 -0.51 4.01 3.94 3kbiA1 GLY 20 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 3kbiA1 ASN 21 H 0.05 0.56 0.20 -0.55 8.53 8.80 3kbiA1 ASN 21 HA 0.07 0.04 0.36 -0.75 4.76 4.47 3kbiA1 ASN 21 HB2 0.10 0.17 -0.00 -0.04 2.88 3.11 3kbiA1 ASN 21 HB3 0.10 0.03 -0.05 -0.04 2.79 2.83 3kbiA1 ASN 21 HD21 0.05 0.33 0.10 -0.04 7.03 7.46 3kbiA1 ASN 21 HD22 0.05 0.08 -0.19 -0.04 7.74 7.65 3kbiA1 ARG 22 H 0.06 0.39 -0.06 -0.55 8.46 8.29 3kbiA1 ARG 22 HA 0.13 0.11 0.50 -0.75 4.34 4.33 3kbiA1 ARG 22 HB2 -0.03 -0.16 0.20 -0.04 1.90 1.87 3kbiA1 ARG 22 HB3 -0.10 0.11 0.18 -0.04 1.80 1.95 3kbiA1 ARG 22 HG2 -0.04 -0.13 0.14 -0.04 1.67 1.60 3kbiA1 ARG 22 HG3 -0.31 0.06 0.08 -0.04 1.67 1.47 3kbiA1 ARG 22 HD2 0.05 -0.08 0.11 -0.04 3.22 3.27 3kbiA1 ARG 22 HD3 0.03 0.04 0.09 -0.04 3.22 3.34 3kbiA1 ALA 23 H 0.11 0.25 -0.68 -0.55 8.40 7.53 3kbiA1 ALA 23 HA 0.21 0.15 0.46 -0.75 4.34 4.40 3kbiA1 ALA 23 HB3 0.11 -0.00 -0.21 -0.04 1.41 1.26 3kbiA1 ALA 24 H 0.09 0.17 -0.31 -0.55 8.40 7.80 3kbiA1 ALA 24 HA 0.03 0.23 0.72 -0.75 4.34 4.57 3kbiA1 ALA 24 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 3kbiA1 THR 25 H 0.11 0.47 -0.07 -0.55 8.28 8.23 3kbiA1 THR 25 HA 0.04 0.10 0.42 -0.75 4.39 4.20 3kbiA1 THR 25 HB 0.14 -0.02 0.13 -0.04 4.32 4.53 3kbiA1 THR 25 HG23 0.09 0.01 -0.14 -0.04 1.22 1.15 3kbiA1 PHE 26 H 0.27 0.17 -0.06 -0.55 8.34 8.17 3kbiA1 PHE 26 HA 0.05 0.05 0.33 -0.75 4.62 4.28 3kbiA1 PHE 26 HB2 0.09 -0.01 0.08 -0.04 3.15 3.27 3kbiA1 PHE 26 HB3 0.05 0.06 0.02 -0.04 3.06 3.16 3kbiA1 PHE 26 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.14 3kbiA1 PHE 26 HE2 0.01 0.07 -0.07 -0.04 7.38 7.35 3kbiA1 PHE 26 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 3kbiA1 PRO 27 HA -0.31 0.05 0.35 -0.51 4.44 4.02 3kbiA1 PRO 27 HB2 -0.07 0.08 -0.13 -0.04 2.28 2.12 3kbiA1 PRO 27 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.94 3kbiA1 PRO 27 HG2 0.00 0.12 -0.17 -0.04 2.03 1.94 3kbiA1 PRO 27 HG3 0.05 0.18 0.02 -0.04 2.03 2.24 3kbiA1 PRO 27 HD2 0.18 -0.10 -0.46 -0.04 3.68 3.27 3kbiA1 PRO 27 HD3 0.23 0.07 -0.08 -0.04 3.65 3.83 3kbiA1 LEU 28 H -0.07 0.35 -0.32 -0.55 8.37 7.78 3kbiA1 LEU 28 HA -0.13 0.08 0.44 -0.75 4.35 3.98 3kbiA1 LEU 28 HB2 -0.07 0.11 0.13 -0.04 1.64 1.77 3kbiA1 LEU 28 HB3 -0.12 -0.05 -0.04 -0.04 1.64 1.38 3kbiA1 LEU 28 HG -0.20 -0.02 -0.02 -0.04 1.64 1.36 3kbiA1 LEU 28 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.58 3kbiA1 LEU 28 HD23 -0.71 0.04 -0.04 -0.04 0.89 0.13 3kbiA1 GLN 29 H -0.04 0.57 -0.10 -0.55 8.47 8.36 3kbiA1 GLN 29 HA 0.02 0.20 0.56 -0.75 4.36 4.38 3kbiA1 GLN 29 HB2 0.00 0.05 0.17 -0.04 2.15 2.33 3kbiA1 GLN 29 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 3kbiA1 GLN 29 HG2 0.05 0.04 0.07 -0.04 2.40 2.52 3kbiA1 GLN 29 HG3 0.05 0.14 0.02 -0.04 2.39 2.56 3kbiA1 GLN 29 HE21 0.08 -0.07 -0.01 -0.04 6.97 6.92 3kbiA1 GLN 29 HE22 0.06 0.07 0.02 -0.04 7.69 7.80 3kbiA1 VAL 30 H -0.28 0.66 0.00 -0.55 8.24 8.07 3kbiA1 VAL 30 HA -0.16 -0.03 0.35 -0.75 4.13 3.53 3kbiA1 VAL 30 HB -0.38 0.12 0.11 -0.04 2.12 1.93 3kbiA1 VAL 30 HG13 -0.14 0.00 -0.14 -0.04 0.97 0.65 3kbiA1 VAL 30 HG23 -0.94 -0.01 -0.00 -0.04 0.95 -0.04 3kbiA1 LEU 31 H -0.09 0.29 -0.51 -0.55 8.37 7.51 3kbiA1 LEU 31 HA -0.07 0.10 0.53 -0.75 4.35 4.16 3kbiA1 LEU 31 HB2 0.02 -0.00 0.10 -0.04 1.64 1.72 3kbiA1 LEU 31 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.63 3kbiA1 LEU 31 HG -0.11 0.04 -0.08 -0.04 1.64 1.45 3kbiA1 LEU 31 HD13 -0.44 -0.03 -0.06 -0.04 0.93 0.36 3kbiA1 LEU 31 HD23 -0.05 0.07 -0.04 -0.04 0.89 0.83 3kbiA1 GLY 32 H -0.05 0.57 -0.53 -0.55 8.43 7.88 3kbiA1 GLY 32 HA2 -0.09 -0.02 0.29 -0.51 4.01 3.68 3kbiA1 GLY 32 HA3 -0.19 0.08 0.59 -0.51 4.01 3.98 3kbiA1 PHE 33 H 0.16 0.55 0.01 -0.55 8.34 8.51 3kbiA1 PHE 33 HA -0.10 0.13 0.73 -0.75 4.62 4.62 3kbiA1 PHE 33 HB2 -0.13 -0.04 -0.03 -0.04 3.15 2.90 3kbiA1 PHE 33 HB3 -0.11 -0.03 -0.14 -0.04 3.06 2.73 3kbiA1 PHE 33 HD2 -0.25 0.06 -0.12 -0.04 7.28 6.93 3kbiA1 PHE 33 HE2 -0.65 0.01 -0.07 -0.04 7.38 6.64 3kbiA1 PHE 33 HZ -0.32 0.11 0.01 -0.04 7.32 7.08 3kbiA1 GLU 34 H 0.05 0.51 0.17 -0.55 8.60 8.78 3kbiA1 GLU 34 HA 0.04 0.10 0.62 -0.75 4.29 4.30 3kbiA1 GLU 34 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 3kbiA1 GLU 34 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 3kbiA1 GLU 34 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 3kbiA1 GLU 34 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 3kbiA1 ILE 35 H 0.08 0.40 -0.11 -0.55 8.25 8.07 3kbiA1 ILE 35 HA 0.11 0.16 0.93 -0.75 4.18 4.62 3kbiA1 ILE 35 HB 0.02 0.00 -0.10 -0.04 1.89 1.77 3kbiA1 ILE 35 HG12 0.04 -0.09 -0.58 -0.04 1.49 0.82 3kbiA1 ILE 35 HG13 0.03 0.10 -0.17 -0.04 1.21 1.12 3kbiA1 ILE 35 HG23 0.05 0.05 0.00 -0.04 0.93 0.98 3kbiA1 ILE 35 HD13 -0.00 -0.03 -0.21 -0.04 0.88 0.59 3kbiA1 ASP 36 H 0.12 0.88 0.43 -0.55 8.40 9.28 3kbiA1 ASP 36 HA 0.07 0.09 0.76 -0.75 4.63 4.80 3kbiA1 ASP 36 HB2 0.15 0.01 0.18 -0.04 2.71 3.01 3kbiA1 ASP 36 HB3 0.11 -0.04 -0.03 -0.04 2.70 2.70 3kbiA1 ALA 37 H 0.04 0.20 0.13 -0.55 8.40 8.22 3kbiA1 ALA 37 HA 0.02 0.26 1.04 -0.75 4.34 4.91 3kbiA1 ALA 37 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 3kbiA1 VAL 38 H 0.02 0.71 0.30 -0.55 8.24 8.72 3kbiA1 VAL 38 HA 0.03 0.13 0.77 -0.75 4.13 4.30 3kbiA1 VAL 38 HB 0.04 -0.05 0.11 -0.04 2.12 2.17 3kbiA1 VAL 38 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.81 3kbiA1 VAL 38 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77 3kbiA1 ASN 39 H 0.02 0.21 0.05 -0.55 8.53 8.26 3kbiA1 ASN 39 HA 0.05 0.36 0.79 -0.75 4.76 5.20 3kbiA1 ASN 39 HB2 0.00 -0.02 0.13 -0.04 2.88 2.95 3kbiA1 ASN 39 HB3 0.06 0.10 0.07 -0.04 2.79 2.97 3kbiA1 ASN 39 HD21 -0.29 0.04 -0.04 -0.04 7.03 6.71 3kbiA1 ASN 39 HD22 -0.17 -0.01 -0.00 -0.04 7.74 7.52 3kbiA1 SER 40 H 0.03 0.58 0.11 -0.55 8.46 8.64 3kbiA1 SER 40 HA 0.07 0.07 0.38 -0.75 4.49 4.25 3kbiA1 SER 40 HB2 -0.58 -0.05 0.02 -0.04 3.95 3.30 3kbiA1 SER 40 HB3 0.03 0.08 -0.07 -0.04 3.93 3.93 3kbiA1 VAL 41 H -0.06 0.14 -0.03 -0.55 8.24 7.73 3kbiA1 VAL 41 HA -0.03 0.16 0.66 -0.75 4.13 4.17 3kbiA1 VAL 41 HB -0.45 0.16 0.10 -0.04 2.12 1.88 3kbiA1 VAL 41 HG13 -0.27 -0.03 -0.17 -0.04 0.97 0.47 3kbiA1 VAL 41 HG23 -0.63 -0.03 -0.14 -0.04 0.95 0.11 3kbiA1 GLN 42 H 0.19 0.60 0.18 -0.55 8.47 8.90 3kbiA1 GLN 42 HA 0.17 0.24 0.79 -0.75 4.36 4.81 3kbiA1 GLN 42 HB2 0.15 0.06 -0.03 -0.04 2.15 2.28 3kbiA1 GLN 42 HB3 0.15 -0.05 0.11 -0.04 2.02 2.18 3kbiA1 GLN 42 HG2 0.15 -0.08 -0.07 -0.04 2.40 2.36 3kbiA1 GLN 42 HG3 0.21 0.07 -0.19 -0.04 2.39 2.44 3kbiA1 GLN 42 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 3kbiA1 GLN 42 HE22 0.08 -0.05 -0.03 -0.04 7.69 7.65 3kbiA1 PHE 43 H 0.17 0.62 0.27 -0.55 8.34 8.85 3kbiA1 PHE 43 HA 0.09 0.27 1.14 -0.75 4.62 5.36 3kbiA1 PHE 43 HB2 -0.03 -0.03 0.03 -0.04 3.15 3.08 3kbiA1 PHE 43 HB3 0.06 0.05 0.13 -0.04 3.06 3.26 3kbiA1 PHE 43 HD2 -0.09 0.03 -0.48 -0.04 7.28 6.70 3kbiA1 PHE 43 HE2 -0.19 0.03 -0.28 -0.04 7.38 6.91 3kbiA1 PHE 43 HZ 0.14 0.00 -0.18 -0.04 7.32 7.25 3kbiA1 SER 44 H 0.11 0.54 0.41 -0.55 8.46 8.97 3kbiA1 SER 44 HA 0.00 0.05 0.56 -0.75 4.49 4.35 3kbiA1 SER 44 HB2 -0.04 0.03 0.13 -0.04 3.95 4.02 3kbiA1 SER 44 HB3 -0.00 0.04 0.17 -0.04 3.93 4.09 3kbiA1 ASN 45 H 0.10 0.25 -0.01 -0.55 8.53 8.33 3kbiA1 ASN 45 HA -0.12 0.22 0.47 -0.75 4.76 4.57 3kbiA1 ASN 45 HB2 -0.68 -0.06 0.13 -0.04 2.88 2.24 3kbiA1 ASN 45 HB3 -0.39 0.16 0.08 -0.04 2.79 2.60 3kbiA1 ASN 45 HD21 0.08 0.51 0.19 -0.04 7.03 7.77 3kbiA1 ASN 45 HD22 -0.08 0.28 -0.20 -0.04 7.74 7.69 3kbiA1 HIS 46 H -0.07 0.15 0.09 -0.55 8.41 8.04 3kbiA1 HIS 46 HA -0.08 0.09 0.39 -0.75 4.63 4.28 3kbiA1 HIS 46 HB2 -0.10 -0.05 0.08 -0.04 3.26 3.16 3kbiA1 HIS 46 HB3 -0.02 0.01 0.02 -0.04 3.20 3.16 3kbiA1 HIS 46 HD2 0.12 0.01 -0.04 -0.04 6.97 7.02 3kbiA1 HIS 46 HE1 -0.25 0.11 -0.17 -0.04 7.75 7.39 3kbiA1 THR 47 H -0.16 0.09 0.09 -0.55 8.28 7.75 3kbiA1 THR 47 HA -0.62 0.23 0.40 -0.75 4.39 3.64 3kbiA1 THR 47 HB -0.46 0.10 0.12 -0.04 4.32 4.04 3kbiA1 THR 47 HG23 -1.48 -0.00 -0.02 -0.04 1.22 -0.33 3kbiA1 GLY 48 H 0.88 -0.04 -0.61 -0.55 8.43 8.11 3kbiA1 GLY 48 HA2 0.05 0.17 0.54 -0.51 4.01 4.25 3kbiA1 GLY 48 HA3 0.13 -0.05 0.20 -0.51 4.01 3.78 3kbiA1 TYR 49 H 0.34 0.22 -0.25 -0.55 8.29 8.05 3kbiA1 TYR 49 HA 0.04 0.07 0.59 -0.75 4.56 4.50 3kbiA1 TYR 49 HB2 0.06 0.29 0.05 -0.04 3.06 3.42 3kbiA1 TYR 49 HB3 0.05 -0.14 0.10 -0.04 2.98 2.95 3kbiA1 TYR 49 HD2 -0.33 0.06 -0.00 -0.04 7.15 6.84 3kbiA1 TYR 49 HE2 -0.48 -0.07 -0.04 -0.04 6.85 6.22 3kbiA1 ALA 50 H 0.15 0.08 0.14 -0.55 8.40 8.23 3kbiA1 ALA 50 HA -0.05 0.11 0.35 -0.75 4.34 3.99 3kbiA1 ALA 50 HB3 -0.13 -0.00 0.10 -0.04 1.41 1.33 3kbiA1 HIS 51 H 0.21 0.03 -0.24 -0.55 8.41 7.87 3kbiA1 HIS 51 HA -0.05 0.26 0.84 -0.75 4.63 4.93 3kbiA1 HIS 51 HB2 -0.01 -0.05 -0.09 -0.04 3.26 3.08 3kbiA1 HIS 51 HB3 -0.09 -0.01 0.03 -0.04 3.20 3.08 3kbiA1 HIS 51 HD2 0.03 -0.06 -0.09 -0.04 6.97 6.81 3kbiA1 HIS 51 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 3kbiA1 TRP 52 H -0.24 0.31 0.13 -0.55 7.97 7.62 3kbiA1 TRP 52 HA -0.07 -0.02 0.39 -0.75 4.62 4.16 3kbiA1 TRP 52 HB2 -0.07 -0.04 0.01 -0.04 3.23 3.09 3kbiA1 TRP 52 HB3 0.01 0.26 -0.02 -0.04 3.23 3.43 3kbiA1 TRP 52 HD1 0.04 0.17 -0.53 -0.04 7.22 6.86 3kbiA1 TRP 52 HE1 0.03 0.10 -0.06 -0.04 10.20 10.22 3kbiA1 TRP 52 HE3 -0.67 -0.01 -0.39 -0.04 7.59 6.48 3kbiA1 TRP 52 HZ2 0.04 0.03 -0.03 -0.04 7.44 7.44 3kbiA1 TRP 52 HZ3 -0.40 -0.02 -0.14 -0.04 7.13 6.53 3kbiA1 TRP 52 HH2 0.05 -0.01 -0.05 -0.04 7.19 7.14 3kbiA1 LYS 53 H 0.05 0.13 0.30 -0.55 8.42 8.35 3kbiA1 LYS 53 HA -0.26 0.22 0.82 -0.75 4.32 4.34 3kbiA1 LYS 53 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.77 3kbiA1 LYS 53 HB3 -0.11 0.04 0.14 -0.04 1.79 1.81 3kbiA1 LYS 53 HG2 -0.14 -0.13 -0.47 -0.04 1.46 0.68 3kbiA1 LYS 53 HG3 -0.10 0.03 -0.05 -0.04 1.46 1.29 3kbiA1 LYS 53 HD2 -0.15 -0.00 0.06 -0.04 1.69 1.55 3kbiA1 LYS 53 HD3 -0.28 0.13 0.12 -0.04 1.68 1.61 3kbiA1 LYS 53 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.72 3kbiA1 LYS 53 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 3kbiA1 GLY 54 H -0.15 0.30 0.25 -0.55 8.43 8.28 3kbiA1 GLY 54 HA2 0.05 0.07 0.45 -0.51 4.01 4.07 3kbiA1 GLY 54 HA3 -0.01 0.10 0.77 -0.51 4.01 4.36 3kbiA1 GLN 55 H 0.28 0.46 0.32 -0.55 8.47 8.99 3kbiA1 GLN 55 HA 0.15 0.20 0.99 -0.75 4.36 4.96 3kbiA1 GLN 55 HB2 0.12 -0.00 0.02 -0.04 2.15 2.25 3kbiA1 GLN 55 HB3 0.10 0.02 0.12 -0.04 2.02 2.23 3kbiA1 GLN 55 HG2 0.06 0.03 -0.02 -0.04 2.40 2.44 3kbiA1 GLN 55 HG3 0.06 0.07 -0.18 -0.04 2.39 2.30 3kbiA1 GLN 55 HE21 0.04 0.03 -0.05 -0.04 6.97 6.96 3kbiA1 GLN 55 HE22 0.03 0.03 -0.13 -0.04 7.69 7.58 3kbiA1 VAL 56 H 0.14 0.21 0.19 -0.55 8.24 8.23 3kbiA1 VAL 56 HA 0.08 0.17 1.13 -0.75 4.13 4.75 3kbiA1 VAL 56 HB 0.10 -0.04 0.03 -0.04 2.12 2.17 3kbiA1 VAL 56 HG13 -0.05 0.06 -0.02 -0.04 0.97 0.91 3kbiA1 VAL 56 HG23 0.23 -0.01 -0.14 -0.04 0.95 0.99 3kbiA1 LEU 57 H -0.02 0.80 0.35 -0.55 8.37 8.94 3kbiA1 LEU 57 HA 0.10 0.04 0.63 -0.75 4.35 4.36 3kbiA1 LEU 57 HB2 0.09 0.12 0.04 -0.04 1.64 1.85 3kbiA1 LEU 57 HB3 0.14 -0.01 0.22 -0.04 1.64 1.94 3kbiA1 LEU 57 HG 0.26 -0.00 -0.13 -0.04 1.64 1.73 3kbiA1 LEU 57 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 3kbiA1 LEU 57 HD23 0.28 0.03 -0.18 -0.04 0.89 0.97 3kbiA1 ASN 58 H 0.12 0.12 0.21 -0.55 8.53 8.43 3kbiA1 ASN 58 HA 0.19 0.20 0.80 -0.75 4.76 5.20 3kbiA1 ASN 58 HB2 0.09 -0.05 0.17 -0.04 2.88 3.06 3kbiA1 ASN 58 HB3 0.09 0.14 0.07 -0.04 2.79 3.05 3kbiA1 ASN 58 HD21 0.05 0.07 0.05 -0.04 7.03 7.15 3kbiA1 ASN 58 HD22 0.06 0.10 0.07 -0.04 7.74 7.93 3kbiA1 SER 59 H 0.15 0.16 0.12 -0.55 8.46 8.35 3kbiA1 SER 59 HA -0.09 0.13 0.34 -0.75 4.49 4.11 3kbiA1 SER 59 HB2 -0.08 0.16 0.01 -0.04 3.95 4.00 3kbiA1 SER 59 HB3 0.04 -0.11 -0.22 -0.04 3.93 3.60 3kbiA1 ASP 60 H 0.05 0.04 -0.27 -0.55 8.40 7.67 3kbiA1 ASP 60 HA 0.00 0.18 0.49 -0.75 4.63 4.55 3kbiA1 ASP 60 HB2 0.03 -0.06 0.06 -0.04 2.71 2.71 3kbiA1 ASP 60 HB3 0.02 0.09 -0.01 -0.04 2.70 2.76 3kbiA1 GLU 61 H 0.06 0.07 -0.18 -0.55 8.60 8.01 3kbiA1 GLU 61 HA 0.04 0.10 0.44 -0.75 4.29 4.12 3kbiA1 GLU 61 HB2 0.10 0.06 0.16 -0.04 2.09 2.36 3kbiA1 GLU 61 HB3 0.06 0.07 0.05 -0.04 1.99 2.14 3kbiA1 GLU 61 HG2 0.05 0.08 0.03 -0.04 2.34 2.46 3kbiA1 GLU 61 HG3 0.06 -0.13 0.07 -0.04 2.34 2.30 3kbiA1 LEU 62 H 0.03 0.34 -0.22 -0.55 8.37 7.97 3kbiA1 LEU 62 HA 0.01 0.06 0.35 -0.75 4.35 4.02 3kbiA1 LEU 62 HB2 -0.21 -0.02 -0.03 -0.04 1.64 1.34 3kbiA1 LEU 62 HB3 -0.25 0.05 0.06 -0.04 1.64 1.46 3kbiA1 LEU 62 HG -0.21 0.05 -0.34 -0.04 1.64 1.10 3kbiA1 LEU 62 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 3kbiA1 LEU 62 HD23 -0.82 -0.01 -0.12 -0.04 0.89 -0.10 3kbiA1 GLN 63 H -0.03 0.34 -0.31 -0.55 8.47 7.92 3kbiA1 GLN 63 HA 0.02 0.07 0.39 -0.75 4.36 4.09 3kbiA1 GLN 63 HB2 -0.04 0.04 0.14 -0.04 2.15 2.25 3kbiA1 GLN 63 HB3 0.00 0.09 0.16 -0.04 2.02 2.23 3kbiA1 GLN 63 HG2 0.05 -0.02 -0.17 -0.04 2.40 2.22 3kbiA1 GLN 63 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 3kbiA1 GLN 63 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3kbiA1 GLN 63 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 3kbiA1 GLU 64 H 0.02 0.45 -0.13 -0.55 8.60 8.40 3kbiA1 GLU 64 HA 0.02 0.06 0.48 -0.75 4.29 4.10 3kbiA1 GLU 64 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 3kbiA1 GLU 64 HB3 0.02 0.06 0.13 -0.04 1.99 2.15 3kbiA1 GLU 64 HG2 0.03 0.12 0.15 -0.04 2.34 2.61 3kbiA1 GLU 64 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 3kbiA1 LEU 65 H 0.04 0.50 -0.21 -0.55 8.37 8.15 3kbiA1 LEU 65 HA 0.02 0.02 0.37 -0.75 4.35 4.02 3kbiA1 LEU 65 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 3kbiA1 LEU 65 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.59 3kbiA1 LEU 65 HG 0.04 0.08 0.05 -0.04 1.64 1.77 3kbiA1 LEU 65 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 3kbiA1 LEU 65 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 3kbiA1 TYR 66 H 0.13 0.47 -0.24 -0.55 8.29 8.10 3kbiA1 TYR 66 HA -0.01 0.04 0.42 -0.75 4.56 4.26 3kbiA1 TYR 66 HB2 -0.06 -0.00 0.07 -0.04 3.06 3.03 3kbiA1 TYR 66 HB3 -0.04 0.11 0.14 -0.04 2.98 3.15 3kbiA1 TYR 66 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 3kbiA1 TYR 66 HE2 0.00 0.04 -0.05 -0.04 6.85 6.79 3kbiA1 GLU 67 H 0.04 0.51 -0.21 -0.55 8.60 8.40 3kbiA1 GLU 67 HA -0.14 -0.00 0.39 -0.75 4.29 3.79 3kbiA1 GLU 67 HB2 0.01 0.07 0.27 -0.04 2.09 2.40 3kbiA1 GLU 67 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 3kbiA1 GLU 67 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3kbiA1 GLU 67 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 3kbiA1 GLY 68 H -0.04 0.44 -0.32 -0.55 8.43 7.96 3kbiA1 GLY 68 HA2 -0.04 0.00 0.38 -0.51 4.01 3.84 3kbiA1 GLY 68 HA3 -0.03 0.05 0.27 -0.51 4.01 3.80 3kbiA1 LEU 69 H -0.11 0.34 -0.22 -0.55 8.37 7.83 3kbiA1 LEU 69 HA -0.05 0.04 0.34 -0.75 4.35 3.93 3kbiA1 LEU 69 HB2 -0.19 0.12 0.07 -0.04 1.64 1.60 3kbiA1 LEU 69 HB3 -0.00 0.02 -0.26 -0.04 1.64 1.36 3kbiA1 LEU 69 HG 0.02 0.13 0.03 -0.04 1.64 1.78 3kbiA1 LEU 69 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 3kbiA1 LEU 69 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 3kbiA1 ARG 70 H -0.41 0.66 -0.09 -0.55 8.46 8.07 3kbiA1 ARG 70 HA -0.19 -0.03 0.39 -0.75 4.34 3.76 3kbiA1 ARG 70 HB2 -0.64 0.02 0.07 -0.04 1.90 1.30 3kbiA1 ARG 70 HB3 -0.26 0.04 0.14 -0.04 1.80 1.68 3kbiA1 ARG 70 HG2 -0.08 0.01 -0.18 -0.04 1.67 1.38 3kbiA1 ARG 70 HG3 -0.08 0.01 0.01 -0.04 1.67 1.58 3kbiA1 ARG 70 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 3kbiA1 ARG 70 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 3kbiA1 LEU 71 H -0.12 0.69 -0.09 -0.55 8.37 8.31 3kbiA1 LEU 71 HA -0.05 -0.00 0.37 -0.75 4.35 3.92 3kbiA1 LEU 71 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 3kbiA1 LEU 71 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.52 3kbiA1 LEU 71 HG -0.05 0.06 0.08 -0.04 1.64 1.69 3kbiA1 LEU 71 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3kbiA1 LEU 71 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3kbiA1 ASN 72 H -0.06 0.35 -0.41 -0.55 8.53 7.86 3kbiA1 ASN 72 HA -0.03 0.11 0.69 -0.75 4.76 4.77 3kbiA1 ASN 72 HB2 -0.04 0.06 0.09 -0.04 2.88 2.95 3kbiA1 ASN 72 HB3 -0.03 -0.04 0.12 -0.04 2.79 2.80 3kbiA1 ASN 72 HD21 -0.02 -0.10 -0.02 -0.04 7.03 6.85 3kbiA1 ASN 72 HD22 -0.03 0.09 -0.02 -0.04 7.74 7.74 3kbiA1 ASN 73 H -0.06 0.54 -0.43 -0.55 8.53 8.04 3kbiA1 ASN 73 HA -0.05 0.03 0.35 -0.75 4.76 4.34 3kbiA1 ASN 73 HB2 -0.03 0.16 -0.28 -0.04 2.88 2.69 3kbiA1 ASN 73 HB3 -0.03 -0.05 0.29 -0.04 2.79 2.95 3kbiA1 ASN 73 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 3kbiA1 ASN 73 HD22 -0.03 0.06 -0.17 -0.04 7.74 7.56 3kbiA1 MET 74 H -0.06 0.73 -0.10 -0.55 8.47 8.49 3kbiA1 MET 74 HA -0.08 0.22 0.75 -0.75 4.52 4.65 3kbiA1 MET 74 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.10 3kbiA1 MET 74 HB3 -0.05 -0.05 0.15 -0.04 2.03 2.04 3kbiA1 MET 74 HG2 -0.05 0.03 -0.06 -0.04 2.63 2.51 3kbiA1 MET 74 HG3 -0.04 0.15 -0.31 -0.04 2.56 2.32 3kbiA1 MET 74 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3kbiA1 ASN 75 H -0.04 0.15 -0.51 -0.55 8.53 7.58 3kbiA1 ASN 75 HA 0.21 0.13 0.59 -0.75 4.76 4.94 3kbiA1 ASN 75 HB2 0.19 0.00 0.07 -0.04 2.88 3.10 3kbiA1 ASN 75 HB3 -0.11 -0.09 -0.16 -0.04 2.79 2.38 3kbiA1 ASN 75 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 3kbiA1 ASN 75 HD22 0.13 -0.04 -0.01 -0.04 7.74 7.78 3kbiA1 LYS 76 H -0.21 0.31 -0.67 -0.55 8.42 7.30 3kbiA1 LYS 76 HA 0.01 0.20 0.78 -0.75 4.32 4.56 3kbiA1 LYS 76 HB2 -0.13 -0.02 0.06 -0.04 1.87 1.75 3kbiA1 LYS 76 HB3 -0.06 0.04 -0.03 -0.04 1.79 1.70 3kbiA1 LYS 76 HG2 -0.02 0.10 -0.13 -0.04 1.46 1.38 3kbiA1 LYS 76 HG3 -0.04 -0.14 -0.44 -0.04 1.46 0.81 3kbiA1 LYS 76 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 3kbiA1 LYS 76 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 3kbiA1 LYS 76 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 3kbiA1 LYS 76 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 3kbiA1 TYR 77 H 0.15 0.28 0.01 -0.55 8.29 8.18 3kbiA1 TYR 77 HA 0.04 0.16 0.95 -0.75 4.56 4.95 3kbiA1 TYR 77 HB2 0.03 -0.00 -0.08 -0.04 3.06 2.97 3kbiA1 TYR 77 HB3 0.06 0.10 -0.01 -0.04 2.98 3.09 3kbiA1 TYR 77 HD2 0.06 -0.04 -0.40 -0.04 7.15 6.72 3kbiA1 TYR 77 HE2 0.04 0.00 -0.10 -0.04 6.85 6.76 3kbiA1 ASP 78 H 0.19 0.33 0.30 -0.55 8.40 8.68 3kbiA1 ASP 78 HA -0.02 0.15 0.69 -0.75 4.63 4.69 3kbiA1 ASP 78 HB2 0.24 0.05 0.13 -0.04 2.71 3.09 3kbiA1 ASP 78 HB3 -0.00 0.03 0.10 -0.04 2.70 2.78 3kbiA1 TYR 79 H 0.28 0.31 0.26 -0.55 8.29 8.58 3kbiA1 TYR 79 HA 0.09 0.40 0.90 -0.75 4.56 5.20 3kbiA1 TYR 79 HB2 0.04 -0.10 -0.02 -0.04 3.06 2.93 3kbiA1 TYR 79 HB3 0.02 -0.02 0.01 -0.04 2.98 2.95 3kbiA1 TYR 79 HD2 0.06 -0.03 -0.14 -0.04 7.15 7.00 3kbiA1 TYR 79 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.80 3kbiA1 VAL 80 H 0.22 0.57 0.39 -0.55 8.24 8.87 3kbiA1 VAL 80 HA -0.01 0.17 0.93 -0.75 4.13 4.47 3kbiA1 VAL 80 HB -0.03 -0.02 0.05 -0.04 2.12 2.07 3kbiA1 VAL 80 HG13 -0.19 -0.01 -0.06 -0.04 0.97 0.67 3kbiA1 VAL 80 HG23 -0.10 0.01 -0.21 -0.04 0.95 0.60 3kbiA1 LEU 81 H 0.04 0.67 0.36 -0.55 8.37 8.90 3kbiA1 LEU 81 HA 0.16 0.43 1.05 -0.75 4.35 5.25 3kbiA1 LEU 81 HB2 0.02 0.07 -0.21 -0.04 1.64 1.49 3kbiA1 LEU 81 HB3 0.02 -0.10 -0.01 -0.04 1.64 1.52 3kbiA1 LEU 81 HG 0.04 -0.11 -0.31 -0.04 1.64 1.22 3kbiA1 LEU 81 HD13 0.01 0.04 -0.14 -0.04 0.93 0.80 3kbiA1 LEU 81 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 3kbiA1 THR 82 H 0.18 0.58 0.35 -0.55 8.28 8.84 3kbiA1 THR 82 HA 0.12 0.19 0.89 -0.75 4.39 4.83 3kbiA1 THR 82 HB 0.16 -0.02 0.11 -0.04 4.32 4.53 3kbiA1 THR 82 HG23 0.13 0.00 -0.18 -0.04 1.22 1.13 3kbiA1 GLY 83 H 0.12 0.22 0.07 -0.55 8.43 8.29 3kbiA1 GLY 83 HA2 0.10 0.32 0.91 -0.51 4.01 4.83 3kbiA1 GLY 83 HA3 0.10 -0.15 0.42 -0.51 4.01 3.87 3kbiA1 TYR 84 H 0.18 -0.01 0.19 -0.55 8.29 8.11 3kbiA1 TYR 84 HA 0.05 0.12 0.48 -0.75 4.56 4.46 3kbiA1 TYR 84 HB2 -0.02 -0.02 0.13 -0.04 3.06 3.11 3kbiA1 TYR 84 HB3 -0.04 -0.12 0.19 -0.04 2.98 2.96 3kbiA1 TYR 84 HD2 -0.05 -0.07 -0.15 -0.04 7.15 6.84 3kbiA1 TYR 84 HE2 -0.05 0.06 -0.12 -0.04 6.85 6.69 3kbiA1 THR 85 H -0.38 0.40 0.30 -0.55 8.28 8.05 3kbiA1 THR 85 HA -0.24 0.04 0.77 -0.75 4.39 4.20 3kbiA1 THR 85 HB -0.01 0.07 0.05 -0.04 4.32 4.39 3kbiA1 THR 85 HG23 0.05 -0.04 0.01 -0.04 1.22 1.19 3kbiA1 ARG 86 H -0.24 0.03 0.19 -0.55 8.46 7.89 3kbiA1 ARG 86 HA -0.18 0.28 0.98 -0.75 4.34 4.66 3kbiA1 ARG 86 HB2 -0.10 0.02 -0.01 -0.04 1.90 1.76 3kbiA1 ARG 86 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 3kbiA1 ARG 86 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 3kbiA1 ARG 86 HG3 0.05 0.08 0.17 -0.04 1.67 1.92 3kbiA1 ARG 86 HD2 0.16 -0.01 0.00 -0.04 3.22 3.34 3kbiA1 ARG 86 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.24 3kbiA1 ASP 87 H -0.09 -0.02 0.15 -0.55 8.40 7.89 3kbiA1 ASP 87 HA 0.02 0.21 0.86 -0.75 4.63 4.96 3kbiA1 ASP 87 HB2 -0.04 0.06 0.19 -0.04 2.71 2.88 3kbiA1 ASP 87 HB3 0.15 -0.33 0.05 -0.04 2.70 2.52 3kbiA1 LYS 88 H 0.03 0.23 0.21 -0.55 8.42 8.33 3kbiA1 LYS 88 HA -0.01 0.16 0.38 -0.75 4.32 4.10 3kbiA1 LYS 88 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 3kbiA1 LYS 88 HB3 0.02 -0.08 0.17 -0.04 1.79 1.85 3kbiA1 LYS 88 HG2 -0.01 -0.02 -0.19 -0.04 1.46 1.21 3kbiA1 LYS 88 HG3 -0.01 0.09 0.02 -0.04 1.46 1.51 3kbiA1 LYS 88 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3kbiA1 LYS 88 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 3kbiA1 LYS 88 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3kbiA1 LYS 88 HE3 -0.01 0.08 0.02 -0.04 2.99 3.04 3kbiA1 SER 89 H 0.04 0.10 0.02 -0.55 8.46 8.07 3kbiA1 SER 89 HA -0.00 0.18 0.42 -0.75 4.49 4.34 3kbiA1 SER 89 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 3kbiA1 SER 89 HB3 0.02 0.09 0.11 -0.04 3.93 4.12 3kbiA1 PHE 90 H 0.17 0.00 -0.41 -0.55 8.34 7.55 3kbiA1 PHE 90 HA -0.03 0.04 0.40 -0.75 4.62 4.27 3kbiA1 PHE 90 HB2 -0.02 -0.09 0.10 -0.04 3.15 3.11 3kbiA1 PHE 90 HB3 -0.04 0.08 0.11 -0.04 3.06 3.18 3kbiA1 PHE 90 HD2 -0.02 -0.06 -0.21 -0.04 7.28 6.95 3kbiA1 PHE 90 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.19 3kbiA1 PHE 90 HZ -0.01 0.02 -0.11 -0.04 7.32 7.19 3kbiA1 LEU 91 H 0.10 0.55 -0.07 -0.55 8.37 8.40 3kbiA1 LEU 91 HA -0.01 0.04 0.38 -0.75 4.35 4.01 3kbiA1 LEU 91 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 3kbiA1 LEU 91 HB3 -0.09 0.09 0.12 -0.04 1.64 1.72 3kbiA1 LEU 91 HG -0.25 0.03 -0.20 -0.04 1.64 1.18 3kbiA1 LEU 91 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 3kbiA1 LEU 91 HD23 -0.67 -0.00 -0.08 -0.04 0.89 0.10 3kbiA1 ALA 92 H -0.05 0.47 -0.22 -0.55 8.40 8.05 3kbiA1 ALA 92 HA -0.09 0.07 0.39 -0.75 4.34 3.96 3kbiA1 ALA 92 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 3kbiA1 MET 93 H -0.13 0.43 -0.22 -0.55 8.47 8.00 3kbiA1 MET 93 HA -0.15 0.03 0.43 -0.75 4.52 4.07 3kbiA1 MET 93 HB2 -0.17 -0.02 0.17 -0.04 2.15 2.09 3kbiA1 MET 93 HB3 -0.37 0.11 0.18 -0.04 2.03 1.91 3kbiA1 MET 93 HG2 -0.23 -0.01 0.05 -0.04 2.63 2.40 3kbiA1 MET 93 HG3 -0.26 0.01 -0.16 -0.04 2.56 2.12 3kbiA1 MET 93 HE3 -0.16 0.01 0.02 -0.04 2.10 1.93 3kbiA1 VAL 94 H -0.24 0.44 -0.22 -0.55 8.24 7.67 3kbiA1 VAL 94 HA -0.26 -0.01 0.36 -0.75 4.13 3.46 3kbiA1 VAL 94 HB -0.12 0.18 0.18 -0.04 2.12 2.31 3kbiA1 VAL 94 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.65 3kbiA1 VAL 94 HG23 -0.20 0.04 -0.02 -0.04 0.95 0.73 3kbiA1 VAL 95 H -0.14 0.46 -0.14 -0.55 8.24 7.87 3kbiA1 VAL 95 HA -0.16 0.07 0.41 -0.75 4.13 3.69 3kbiA1 VAL 95 HB -0.06 0.14 -0.02 -0.04 2.12 2.13 3kbiA1 VAL 95 HG13 -0.09 0.04 -0.05 -0.04 0.97 0.84 3kbiA1 VAL 95 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.76 3kbiA1 ASP 96 H -0.14 0.43 -0.16 -0.55 8.40 7.98 3kbiA1 ASP 96 HA -0.11 0.05 0.39 -0.75 4.63 4.21 3kbiA1 ASP 96 HB2 -0.15 0.10 0.15 -0.04 2.71 2.77 3kbiA1 ASP 96 HB3 -0.12 -0.04 0.02 -0.04 2.70 2.51 3kbiA1 ILE 97 H -0.26 0.45 -0.28 -0.55 8.25 7.60 3kbiA1 ILE 97 HA -0.51 0.01 0.43 -0.75 4.18 3.36 3kbiA1 ILE 97 HB -0.33 0.12 0.15 -0.04 1.89 1.79 3kbiA1 ILE 97 HG12 -1.07 -0.03 -0.01 -0.04 1.49 0.33 3kbiA1 ILE 97 HG13 -0.41 0.05 0.01 -0.04 1.21 0.82 3kbiA1 ILE 97 HG23 -0.44 -0.01 -0.17 -0.04 0.93 0.26 3kbiA1 ILE 97 HD13 -0.27 -0.04 -0.14 -0.04 0.88 0.39 3kbiA1 VAL 98 H -0.26 0.58 -0.01 -0.55 8.24 8.00 3kbiA1 VAL 98 HA -0.22 -0.02 0.32 -0.75 4.13 3.47 3kbiA1 VAL 98 HB -0.28 0.07 0.12 -0.04 2.12 1.99 3kbiA1 VAL 98 HG13 -0.30 0.01 -0.15 -0.04 0.97 0.49 3kbiA1 VAL 98 HG23 -0.65 0.03 -0.02 -0.04 0.95 0.27 3kbiA1 GLN 99 H -0.15 0.71 -0.28 -0.55 8.47 8.21 3kbiA1 GLN 99 HA -0.05 0.05 0.33 -0.75 4.36 3.93 3kbiA1 GLN 99 HB2 -0.09 0.20 0.17 -0.04 2.15 2.39 3kbiA1 GLN 99 HB3 -0.08 0.10 0.18 -0.04 2.02 2.18 3kbiA1 GLN 99 HG2 -0.04 -0.09 -0.00 -0.04 2.40 2.22 3kbiA1 GLN 99 HG3 -0.03 -0.02 -0.04 -0.04 2.39 2.25 3kbiA1 GLN 99 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.93 3kbiA1 GLN 99 HE22 -0.04 -0.09 -0.04 -0.04 7.69 7.48 3kbiA1 GLU 100 H -0.11 0.51 -0.05 -0.55 8.60 8.40 3kbiA1 GLU 100 HA -0.01 0.01 0.49 -0.75 4.29 4.02 3kbiA1 GLU 100 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 3kbiA1 GLU 100 HB3 -0.08 0.05 0.16 -0.04 1.99 2.09 3kbiA1 GLU 100 HG2 0.14 0.04 -0.18 -0.04 2.34 2.30 3kbiA1 GLU 100 HG3 0.05 -0.02 0.06 -0.04 2.34 2.38 3kbiA1 LEU 101 H -0.07 0.77 -0.03 -0.55 8.37 8.50 3kbiA1 LEU 101 HA 0.09 0.04 0.43 -0.75 4.35 4.15 3kbiA1 LEU 101 HB2 -0.04 0.08 0.07 -0.04 1.64 1.71 3kbiA1 LEU 101 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 3kbiA1 LEU 101 HG -0.04 0.14 -0.02 -0.04 1.64 1.67 3kbiA1 LEU 101 HD13 -0.07 -0.04 -0.13 -0.04 0.93 0.65 3kbiA1 LEU 101 HD23 0.33 -0.03 -0.08 -0.04 0.89 1.07 3kbiA1 LYS 102 H -0.03 0.63 -0.34 -0.55 8.42 8.13 3kbiA1 LYS 102 HA 0.00 0.19 0.44 -0.75 4.32 4.19 3kbiA1 LYS 102 HB2 -0.02 0.13 0.16 -0.04 1.87 2.10 3kbiA1 LYS 102 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.66 3kbiA1 LYS 102 HG2 0.01 0.10 0.02 -0.04 1.46 1.55 3kbiA1 LYS 102 HG3 -0.02 -0.11 -0.06 -0.04 1.46 1.23 3kbiA1 LYS 102 HD2 -0.01 -0.10 -0.10 -0.04 1.69 1.44 3kbiA1 LYS 102 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 3kbiA1 LYS 102 HE2 0.08 -0.21 -0.06 -0.04 2.99 2.75 3kbiA1 LYS 102 HE3 0.10 0.34 0.09 -0.04 2.99 3.48 3kbiA1 GLN 103 H -0.00 0.35 -0.10 -0.55 8.47 8.17 3kbiA1 GLN 103 HA 0.00 -0.01 0.42 -0.75 4.36 4.02 3kbiA1 GLN 103 HB2 0.01 0.11 0.22 -0.04 2.15 2.45 3kbiA1 GLN 103 HB3 0.01 -0.10 0.03 -0.04 2.02 1.92 3kbiA1 GLN 103 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.32 3kbiA1 GLN 103 HG3 -0.01 0.36 0.07 -0.04 2.39 2.77 3kbiA1 GLN 103 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.84 3kbiA1 GLN 103 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 3kbiA1 GLN 104 H 0.03 0.65 -0.10 -0.55 8.47 8.50 3kbiA1 GLN 104 HA 0.02 -0.07 0.42 -0.75 4.36 3.97 3kbiA1 GLN 104 HB2 0.05 -0.05 0.13 -0.04 2.15 2.24 3kbiA1 GLN 104 HB3 0.05 0.13 0.18 -0.04 2.02 2.35 3kbiA1 GLN 104 HG2 0.04 0.18 0.01 -0.04 2.40 2.59 3kbiA1 GLN 104 HG3 0.02 -0.04 -0.02 -0.04 2.39 2.30 3kbiA1 GLN 104 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 3kbiA1 GLN 104 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 3kbiA1 ASN 105 H 0.02 0.58 -0.23 -0.55 8.53 8.35 3kbiA1 ASN 105 HA 0.01 0.13 0.86 -0.75 4.76 5.00 3kbiA1 ASN 105 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.77 3kbiA1 ASN 105 HB3 0.03 0.10 0.19 -0.04 2.79 3.07 3kbiA1 ASN 105 HD21 -0.02 -0.06 -0.13 -0.04 7.03 6.79 3kbiA1 ASN 105 HD22 0.01 0.49 0.07 -0.04 7.74 8.27 3kbiA1 PRO 106 HA 0.00 0.19 0.49 -0.51 4.44 4.61 3kbiA1 PRO 106 HB2 0.00 -0.07 0.07 -0.04 2.28 2.24 3kbiA1 PRO 106 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 3kbiA1 PRO 106 HG2 0.00 -0.06 0.08 -0.04 2.03 2.01 3kbiA1 PRO 106 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 3kbiA1 PRO 106 HD2 0.00 -0.01 0.17 -0.04 3.68 3.80 3kbiA1 PRO 106 HD3 0.00 0.32 -0.17 -0.04 3.65 3.76 3kbiA1 ARG 107 H -0.01 0.04 -0.29 -0.55 8.46 7.65 3kbiA1 ARG 107 HA -0.01 0.13 0.52 -0.75 4.34 4.23 3kbiA1 ARG 107 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 3kbiA1 ARG 107 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.86 3kbiA1 ARG 107 HG2 -0.00 0.02 0.00 -0.04 1.67 1.65 3kbiA1 ARG 107 HG3 -0.00 -0.05 -0.00 -0.04 1.67 1.57 3kbiA1 ARG 107 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 3kbiA1 ARG 107 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 3kbiA1 LEU 108 H -0.01 0.52 -0.34 -0.55 8.37 8.00 3kbiA1 LEU 108 HA -0.09 0.07 0.40 -0.75 4.35 3.98 3kbiA1 LEU 108 HB2 0.01 0.13 0.10 -0.04 1.64 1.84 3kbiA1 LEU 108 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 3kbiA1 LEU 108 HG 0.02 -0.06 -0.52 -0.04 1.64 1.04 3kbiA1 LEU 108 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.67 3kbiA1 LEU 108 HD23 0.02 -0.05 -0.54 -0.04 0.89 0.27 3kbiA1 VAL 109 H -0.28 0.60 0.35 -0.55 8.24 8.37 3kbiA1 VAL 109 HA 0.01 0.19 0.93 -0.75 4.13 4.50 3kbiA1 VAL 109 HB -0.53 -0.01 0.24 -0.04 2.12 1.79 3kbiA1 VAL 109 HG13 0.18 -0.05 -0.20 -0.04 0.97 0.87 3kbiA1 VAL 109 HG23 -0.09 0.06 0.04 -0.04 0.95 0.92 3kbiA1 TYR 110 H 0.17 0.28 0.17 -0.55 8.29 8.35 3kbiA1 TYR 110 HA 0.06 0.08 0.92 -0.75 4.56 4.87 3kbiA1 TYR 110 HB2 0.01 0.07 -0.05 -0.04 3.06 3.05 3kbiA1 TYR 110 HB3 0.02 0.11 0.20 -0.04 2.98 3.27 3kbiA1 TYR 110 HD2 0.02 0.21 -0.33 -0.04 7.15 7.01 3kbiA1 TYR 110 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.59 3kbiA1 VAL 111 H 0.27 0.70 0.39 -0.55 8.24 9.06 3kbiA1 VAL 111 HA -0.04 0.16 0.89 -0.75 4.13 4.39 3kbiA1 VAL 111 HB 0.07 -0.02 0.23 -0.04 2.12 2.36 3kbiA1 VAL 111 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 3kbiA1 VAL 111 HG23 0.12 0.02 -0.07 -0.04 0.95 0.97 3kbiA1 CYS 112 H -0.20 0.92 0.42 -0.55 8.50 9.09 3kbiA1 CYS 112 HA -0.07 0.10 1.06 -0.75 4.58 4.92 3kbiA1 CYS 112 HB2 -1.00 0.02 -0.19 -0.04 2.97 1.77 3kbiA1 CYS 112 HB3 -0.43 0.12 0.08 -0.04 2.97 2.70 3kbiA1 ASP 113 H 0.04 0.62 0.22 -0.55 8.40 8.73 3kbiA1 ASP 113 HA -0.01 0.08 0.80 -0.75 4.63 4.74 3kbiA1 ASP 113 HB2 0.05 0.06 0.06 -0.04 2.71 2.84 3kbiA1 ASP 113 HB3 0.06 -0.09 0.34 -0.04 2.70 2.97 3kbiA1 PRO 114 HA -0.34 0.14 0.37 -0.51 4.44 4.10 3kbiA1 PRO 114 HB2 -0.30 -0.07 0.14 -0.04 2.28 2.01 3kbiA1 PRO 114 HB3 -0.42 0.09 0.01 -0.04 2.02 1.65 3kbiA1 PRO 114 HG2 -0.12 0.07 -0.01 -0.04 2.03 1.92 3kbiA1 PRO 114 HG3 -0.08 0.15 -0.08 -0.04 2.03 1.98 3kbiA1 PRO 114 HD2 -0.09 0.04 -0.18 -0.04 3.68 3.41 3kbiA1 PRO 114 HD3 -0.06 0.28 0.22 -0.04 3.65 4.05 3kbiA1 VAL 115 H -0.03 0.49 -0.04 -0.55 8.24 8.10 3kbiA1 VAL 115 HA 0.00 -0.05 0.34 -0.75 4.13 3.67 3kbiA1 VAL 115 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 3kbiA1 VAL 115 HG13 0.31 -0.01 -0.13 -0.04 0.97 1.10 3kbiA1 VAL 115 HG23 0.11 0.04 -0.07 -0.04 0.95 0.98 3kbiA1 LEU 116 H -0.02 -0.04 0.32 -0.55 8.37 8.07 3kbiA1 LEU 116 HA -0.03 0.19 0.84 -0.75 4.35 4.60 3kbiA1 LEU 116 HB2 -0.20 -0.06 0.10 -0.04 1.64 1.45 3kbiA1 LEU 116 HB3 -0.14 -0.03 0.00 -0.04 1.64 1.43 3kbiA1 LEU 116 HG -0.45 0.10 -0.59 -0.04 1.64 0.66 3kbiA1 LEU 116 HD13 -0.31 -0.00 -0.04 -0.04 0.93 0.54 3kbiA1 LEU 116 HD23 -0.13 0.00 -0.08 -0.04 0.89 0.64 3kbiA1 GLY 117 H -0.02 0.17 0.30 -0.55 8.43 8.33 3kbiA1 GLY 117 HA2 -1.26 0.04 0.41 -0.51 4.01 2.68 3kbiA1 GLY 117 HA3 -0.21 0.23 0.61 -0.51 4.01 4.13 3kbiA1 ASP 118 H -0.93 0.73 0.36 -0.55 8.40 8.02 3kbiA1 ASP 118 HA -0.30 -0.03 0.58 -0.75 4.63 4.13 3kbiA1 ASP 118 HB2 -0.30 0.03 -0.28 -0.04 2.71 2.12 3kbiA1 ASP 118 HB3 -0.86 0.03 -0.11 -0.04 2.70 1.72 3kbiA1 LYS 119 H -0.45 0.17 0.12 -0.55 8.42 7.70 3kbiA1 LYS 119 HA -0.56 0.20 1.07 -0.75 4.32 4.27 3kbiA1 LYS 119 HB2 -0.21 -0.12 0.09 -0.04 1.87 1.59 3kbiA1 LYS 119 HB3 -0.18 0.19 -0.27 -0.04 1.79 1.48 3kbiA1 LYS 119 HG2 -0.56 -0.02 -0.27 -0.04 1.46 0.58 3kbiA1 LYS 119 HG3 -0.60 -0.20 -0.20 -0.04 1.46 0.42 3kbiA1 LYS 119 HD2 -0.09 0.42 -0.11 -0.04 1.69 1.87 3kbiA1 LYS 119 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 3kbiA1 LYS 119 HE2 0.11 -0.17 -0.05 -0.04 2.99 2.83 3kbiA1 LYS 119 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 3kbiA1 TRP 120 H -0.22 0.15 0.01 -0.55 7.97 7.37 3kbiA1 TRP 120 HA -0.05 0.12 0.45 -0.75 4.62 4.39 3kbiA1 TRP 120 HB2 -0.07 -0.06 0.19 -0.04 3.23 3.25 3kbiA1 TRP 120 HB3 -0.04 0.05 0.13 -0.04 3.23 3.32 3kbiA1 TRP 120 HD1 -0.04 0.01 -0.01 -0.04 7.22 7.13 3kbiA1 TRP 120 HE1 0.05 0.02 -0.06 -0.04 10.20 10.17 3kbiA1 TRP 120 HE3 -0.03 0.09 -0.04 -0.04 7.59 7.57 3kbiA1 TRP 120 HZ2 0.05 -0.01 -0.07 -0.04 7.44 7.37 3kbiA1 TRP 120 HZ3 -0.02 0.04 -0.05 -0.04 7.13 7.07 3kbiA1 TRP 120 HH2 -0.00 -0.01 -0.05 -0.04 7.19 7.09 3kbiA1 ASP 121 H 0.24 0.05 0.09 -0.55 8.40 8.24 3kbiA1 ASP 121 HA 0.08 0.12 0.40 -0.75 4.63 4.48 3kbiA1 ASP 121 HB2 0.06 -0.17 0.20 -0.04 2.71 2.77 3kbiA1 ASP 121 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 3kbiA1 GLY 122 H 0.03 -0.21 0.04 -0.55 8.43 7.74 3kbiA1 GLY 122 HA2 -0.01 0.23 0.55 -0.51 4.01 4.27 3kbiA1 GLY 122 HA3 0.01 0.02 0.23 -0.51 4.01 3.75 3kbiA1 GLU 123 H -0.00 -0.11 0.13 -0.55 8.60 8.07 3kbiA1 GLU 123 HA -0.05 0.13 0.47 -0.75 4.29 4.08 3kbiA1 GLU 123 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 3kbiA1 GLU 123 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.92 3kbiA1 GLU 123 HG2 -0.07 0.12 -0.19 -0.04 2.34 2.16 3kbiA1 GLU 123 HG3 -0.03 0.00 0.10 -0.04 2.34 2.36 3kbiA1 GLY 124 H -0.12 0.17 0.17 -0.55 8.43 8.09 3kbiA1 GLY 124 HA2 -0.71 0.13 0.84 -0.51 4.01 3.76 3kbiA1 GLY 124 HA3 -0.60 0.02 0.26 -0.51 4.01 3.18 3kbiA1 SER 125 H -0.75 0.70 0.38 -0.55 8.46 8.25 3kbiA1 SER 125 HA -0.16 0.16 0.95 -0.75 4.49 4.68 3kbiA1 SER 125 HB2 -0.05 0.08 0.02 -0.04 3.95 3.95 3kbiA1 SER 125 HB3 -0.06 -0.01 -0.01 -0.04 3.93 3.80 3kbiA1 MET 126 H -0.05 0.17 0.18 -0.55 8.47 8.22 3kbiA1 MET 126 HA -0.05 0.10 0.83 -0.75 4.52 4.65 3kbiA1 MET 126 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 3kbiA1 MET 126 HB3 0.05 0.01 0.05 -0.04 2.03 2.10 3kbiA1 MET 126 HG2 0.05 0.09 0.06 -0.04 2.63 2.79 3kbiA1 MET 126 HG3 0.05 -0.02 0.21 -0.04 2.56 2.75 3kbiA1 MET 126 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 3kbiA1 TYR 127 H 0.03 0.83 0.50 -0.55 8.29 9.10 3kbiA1 TYR 127 HA 0.08 0.18 0.84 -0.75 4.56 4.90 3kbiA1 TYR 127 HB2 0.12 0.03 -0.24 -0.04 3.06 2.93 3kbiA1 TYR 127 HB3 0.17 -0.05 0.02 -0.04 2.98 3.08 3kbiA1 TYR 127 HD2 0.04 0.04 -0.21 -0.04 7.15 6.98 3kbiA1 TYR 127 HE2 -0.03 0.02 -0.15 -0.04 6.85 6.65 3kbiA1 VAL 128 H 0.12 0.20 0.13 -0.55 8.24 8.15 3kbiA1 VAL 128 HA 0.11 0.18 0.86 -0.75 4.13 4.52 3kbiA1 VAL 128 HB 0.05 -0.05 -0.16 -0.04 2.12 1.93 3kbiA1 VAL 128 HG13 0.05 0.07 -0.05 -0.04 0.97 1.00 3kbiA1 VAL 128 HG23 -0.05 0.04 0.23 -0.04 0.95 1.14 3kbiA1 PRO 129 HA 0.05 0.05 0.49 -0.51 4.44 4.53 3kbiA1 PRO 129 HB2 0.03 -0.04 0.13 -0.04 2.28 2.37 3kbiA1 PRO 129 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 3kbiA1 PRO 129 HG2 0.04 0.07 0.16 -0.04 2.03 2.27 3kbiA1 PRO 129 HG3 0.06 0.06 0.12 -0.04 2.03 2.23 3kbiA1 PRO 129 HD2 0.03 0.19 0.33 -0.04 3.68 4.19 3kbiA1 PRO 129 HD3 0.07 0.15 0.24 -0.04 3.65 4.07 3kbiA1 GLU 130 H 0.04 0.18 0.23 -0.55 8.60 8.50 3kbiA1 GLU 130 HA 0.03 0.13 0.52 -0.75 4.29 4.21 3kbiA1 GLU 130 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 3kbiA1 GLU 130 HB3 0.01 0.05 0.17 -0.04 1.99 2.18 3kbiA1 GLU 130 HG2 0.02 0.03 0.08 -0.04 2.34 2.44 3kbiA1 GLU 130 HG3 0.03 -0.01 0.12 -0.04 2.34 2.44 3kbiA1 ASP 131 H 0.03 0.04 -0.47 -0.55 8.40 7.44 3kbiA1 ASP 131 HA 0.02 0.18 0.50 -0.75 4.63 4.57 3kbiA1 ASP 131 HB2 0.01 0.05 0.13 -0.04 2.71 2.87 3kbiA1 ASP 131 HB3 0.02 -0.00 0.07 -0.04 2.70 2.75 3kbiA1 LEU 132 H 0.04 0.31 -0.48 -0.55 8.37 7.69 3kbiA1 LEU 132 HA 0.02 0.09 0.68 -0.75 4.35 4.38 3kbiA1 LEU 132 HB2 0.08 0.25 0.05 -0.04 1.64 1.98 3kbiA1 LEU 132 HB3 0.20 0.02 -0.11 -0.04 1.64 1.71 3kbiA1 LEU 132 HG -0.01 -0.05 -0.17 -0.04 1.64 1.37 3kbiA1 LEU 132 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 3kbiA1 LEU 132 HD23 0.05 -0.03 -0.21 -0.04 0.89 0.65 3kbiA1 LEU 133 H 0.05 0.18 -0.10 -0.55 8.37 7.96 3kbiA1 LEU 133 HA 0.10 0.02 0.34 -0.75 4.35 4.06 3kbiA1 LEU 133 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 3kbiA1 LEU 133 HB3 0.01 0.15 0.13 -0.04 1.64 1.88 3kbiA1 LEU 133 HG -0.02 0.05 -0.23 -0.04 1.64 1.40 3kbiA1 LEU 133 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 3kbiA1 LEU 133 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.79 3kbiA1 PRO 134 HA 0.01 0.12 0.42 -0.51 4.44 4.48 3kbiA1 PRO 134 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 3kbiA1 PRO 134 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 3kbiA1 PRO 134 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 3kbiA1 PRO 134 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 3kbiA1 PRO 134 HD2 0.02 0.09 -0.51 -0.04 3.68 3.24 3kbiA1 PRO 134 HD3 0.02 0.19 0.07 -0.04 3.65 3.89 3kbiA1 VAL 135 H 0.01 0.20 -0.37 -0.55 8.24 7.53 3kbiA1 VAL 135 HA -0.03 0.06 0.41 -0.75 4.13 3.82 3kbiA1 VAL 135 HB -0.11 0.13 0.13 -0.04 2.12 2.23 3kbiA1 VAL 135 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 3kbiA1 VAL 135 HG23 -0.03 0.00 0.07 -0.04 0.95 0.94 3kbiA1 TYR 136 H 0.10 0.53 -0.06 -0.55 8.29 8.31 3kbiA1 TYR 136 HA -0.00 -0.08 0.45 -0.75 4.56 4.17 3kbiA1 TYR 136 HB2 -0.04 0.08 0.13 -0.04 3.06 3.20 3kbiA1 TYR 136 HB3 -0.04 0.04 -0.04 -0.04 2.98 2.90 3kbiA1 TYR 136 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.97 3kbiA1 TYR 136 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 3kbiA1 LYS 137 H 0.09 0.55 -0.07 -0.55 8.42 8.43 3kbiA1 LYS 137 HA 0.03 0.05 0.38 -0.75 4.32 4.04 3kbiA1 LYS 137 HB2 0.01 -0.04 0.17 -0.04 1.87 1.97 3kbiA1 LYS 137 HB3 0.00 0.05 0.00 -0.04 1.79 1.80 3kbiA1 LYS 137 HG2 -0.01 0.10 0.10 -0.04 1.46 1.61 3kbiA1 LYS 137 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 3kbiA1 LYS 137 HD2 -0.01 -0.13 -0.07 -0.04 1.69 1.44 3kbiA1 LYS 137 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 3kbiA1 LYS 137 HE2 -0.05 0.25 0.03 -0.04 2.99 3.19 3kbiA1 LYS 137 HE3 -0.04 -0.15 -0.07 -0.04 2.99 2.69 3kbiA1 GLU 138 H 0.01 0.54 -0.05 -0.55 8.60 8.56 3kbiA1 GLU 138 HA 0.01 0.19 0.63 -0.75 4.29 4.36 3kbiA1 GLU 138 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 3kbiA1 GLU 138 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 3kbiA1 GLU 138 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 3kbiA1 GLU 138 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 3kbiA1 LYS 139 H -0.00 0.43 -0.03 -0.55 8.42 8.26 3kbiA1 LYS 139 HA -0.00 0.28 1.03 -0.75 4.32 4.88 3kbiA1 LYS 139 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.83 3kbiA1 LYS 139 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 3kbiA1 LYS 139 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.35 3kbiA1 LYS 139 HG3 -0.02 -0.04 -0.60 -0.04 1.46 0.76 3kbiA1 LYS 139 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.53 3kbiA1 LYS 139 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 3kbiA1 LYS 139 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 3kbiA1 LYS 139 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 3kbiA1 VAL 140 H -0.02 0.35 0.20 -0.55 8.24 8.22 3kbiA1 VAL 140 HA 0.07 0.05 0.46 -0.75 4.13 3.95 3kbiA1 VAL 140 HB 0.09 -0.01 0.28 -0.04 2.12 2.43 3kbiA1 VAL 140 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 3kbiA1 VAL 140 HG23 -0.36 0.00 -0.13 -0.04 0.95 0.42 3kbiA1 VAL 141 H 0.10 0.52 0.17 -0.55 8.24 8.49 3kbiA1 VAL 141 HA 0.02 -0.11 0.29 -0.75 4.13 3.58 3kbiA1 VAL 141 HB 0.03 0.23 0.09 -0.04 2.12 2.43 3kbiA1 VAL 141 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 3kbiA1 VAL 141 HG23 0.05 -0.06 -0.02 -0.04 0.95 0.88 3kbiA1 PRO 142 HA 0.02 0.41 0.48 -0.51 4.44 4.85 3kbiA1 PRO 142 HB2 0.02 -0.03 -0.09 -0.04 2.28 2.14 3kbiA1 PRO 142 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 3kbiA1 PRO 142 HG2 0.01 0.13 -0.25 -0.04 2.03 1.88 3kbiA1 PRO 142 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 3kbiA1 PRO 142 HD2 0.03 -0.16 -1.02 -0.04 3.68 2.49 3kbiA1 PRO 142 HD3 0.03 0.17 -0.15 -0.04 3.65 3.66 3kbiA1 LEU 143 H 0.07 0.41 -0.44 -0.55 8.37 7.87 3kbiA1 LEU 143 HA 0.07 0.10 0.65 -0.75 4.35 4.42 3kbiA1 LEU 143 HB2 0.12 0.22 0.22 -0.04 1.64 2.17 3kbiA1 LEU 143 HB3 0.22 -0.16 -0.08 -0.04 1.64 1.57 3kbiA1 LEU 143 HG 0.02 0.02 0.01 -0.04 1.64 1.65 3kbiA1 LEU 143 HD13 -0.04 -0.06 -0.01 -0.04 0.93 0.78 3kbiA1 LEU 143 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 3kbiA1 ALA 144 H 0.06 0.26 -0.10 -0.55 8.40 8.08 3kbiA1 ALA 144 HA -0.04 -0.04 0.50 -0.75 4.34 4.00 3kbiA1 ALA 144 HB3 -0.24 -0.02 -0.00 -0.04 1.41 1.10 3kbiA1 ASP 145 H -0.04 0.48 0.43 -0.55 8.40 8.72 3kbiA1 ASP 145 HA 0.04 0.22 1.01 -0.75 4.63 5.14 3kbiA1 ASP 145 HB2 0.07 -0.08 0.14 -0.04 2.71 2.80 3kbiA1 ASP 145 HB3 0.06 -0.02 0.16 -0.04 2.70 2.86 3kbiA1 ILE 146 H -0.06 0.34 0.35 -0.55 8.25 8.33 3kbiA1 ILE 146 HA 0.01 0.34 0.93 -0.75 4.18 4.71 3kbiA1 ILE 146 HB 0.03 -0.11 0.10 -0.04 1.89 1.86 3kbiA1 ILE 146 HG12 0.07 0.09 -0.04 -0.04 1.49 1.57 3kbiA1 ILE 146 HG13 0.08 -0.06 -0.45 -0.04 1.21 0.74 3kbiA1 ILE 146 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 3kbiA1 ILE 146 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 3kbiA1 ILE 147 H -0.03 0.56 0.34 -0.55 8.25 8.58 3kbiA1 ILE 147 HA -0.07 0.47 1.13 -0.75 4.18 4.96 3kbiA1 ILE 147 HB -0.07 -0.11 0.12 -0.04 1.89 1.78 3kbiA1 ILE 147 HG12 -0.08 0.18 0.08 -0.04 1.49 1.63 3kbiA1 ILE 147 HG13 -0.07 -0.14 -0.00 -0.04 1.21 0.95 3kbiA1 ILE 147 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.63 3kbiA1 ILE 147 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.69 3kbiA1 THR 148 H -0.03 0.25 0.24 -0.55 8.28 8.20 3kbiA1 THR 148 HA 0.01 0.39 1.12 -0.75 4.39 5.15 3kbiA1 THR 148 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 3kbiA1 THR 148 HG23 0.17 0.02 -0.27 -0.04 1.22 1.10 3kbiA1 PRO 149 HA -0.09 -0.01 0.63 -0.51 4.44 4.46 3kbiA1 PRO 149 HB2 -0.12 -0.06 -0.05 -0.04 2.28 2.01 3kbiA1 PRO 149 HB3 -0.12 0.05 0.01 -0.04 2.02 1.92 3kbiA1 PRO 149 HG2 -0.08 0.00 -0.00 -0.04 2.03 1.91 3kbiA1 PRO 149 HG3 -0.10 0.09 -0.04 -0.04 2.03 1.94 3kbiA1 PRO 149 HD2 -0.06 0.28 0.03 -0.04 3.68 3.89 3kbiA1 PRO 149 HD3 -0.07 0.08 -0.12 -0.04 3.65 3.49 3kbiA1 ASN 150 H -0.08 0.02 0.20 -0.55 8.53 8.13 3kbiA1 ASN 150 HA -0.09 0.04 0.72 -0.75 4.76 4.67 3kbiA1 ASN 150 HB2 -0.07 0.01 0.24 -0.04 2.88 3.02 3kbiA1 ASN 150 HB3 -0.08 0.07 0.16 -0.04 2.79 2.90 3kbiA1 ASN 150 HD21 -0.03 0.58 0.40 -0.04 7.03 7.93 3kbiA1 ASN 150 HD22 -0.06 0.01 0.14 -0.04 7.74 7.79 3kbiA1 GLN 151 H -0.05 0.44 0.30 -0.55 8.47 8.60 3kbiA1 GLN 151 HA -0.05 0.13 0.44 -0.75 4.36 4.13 3kbiA1 GLN 151 HB2 -0.04 0.09 0.36 -0.04 2.15 2.52 3kbiA1 GLN 151 HB3 -0.03 -0.07 0.25 -0.04 2.02 2.13 3kbiA1 GLN 151 HG2 -0.02 0.02 -0.18 -0.04 2.40 2.18 3kbiA1 GLN 151 HG3 -0.05 0.03 0.04 -0.04 2.39 2.37 3kbiA1 GLN 151 HE21 -0.03 0.03 -0.12 -0.04 6.97 6.81 3kbiA1 GLN 151 HE22 -0.05 -0.02 -0.06 -0.04 7.69 7.52 3kbiA1 PHE 152 H 0.06 0.08 -0.02 -0.55 8.34 7.91 3kbiA1 PHE 152 HA -0.13 0.12 0.35 -0.75 4.62 4.21 3kbiA1 PHE 152 HB2 -0.19 0.01 0.02 -0.04 3.15 2.94 3kbiA1 PHE 152 HB3 -0.21 -0.03 -0.02 -0.04 3.06 2.76 3kbiA1 PHE 152 HD2 -0.21 0.00 -0.37 -0.04 7.28 6.66 3kbiA1 PHE 152 HE2 -0.18 0.03 -0.19 -0.04 7.38 7.00 3kbiA1 PHE 152 HZ -0.13 0.05 -0.26 -0.04 7.32 6.93 3kbiA1 GLU 153 H -0.07 0.03 -0.25 -0.55 8.60 7.76 3kbiA1 GLU 153 HA -0.42 0.03 0.37 -0.75 4.29 3.52 3kbiA1 GLU 153 HB2 -0.13 -0.03 0.13 -0.04 2.09 2.01 3kbiA1 GLU 153 HB3 -0.21 0.17 0.09 -0.04 1.99 2.00 3kbiA1 GLU 153 HG2 -0.16 -0.06 0.17 -0.04 2.34 2.25 3kbiA1 GLU 153 HG3 -0.05 -0.04 0.11 -0.04 2.34 2.32 3kbiA1 ALA 154 H -0.13 0.42 -0.30 -0.55 8.40 7.84 3kbiA1 ALA 154 HA -0.12 0.07 0.41 -0.75 4.34 3.95 3kbiA1 ALA 154 HB3 -0.09 0.04 0.04 -0.04 1.41 1.36 3kbiA1 GLU 155 H -0.15 0.43 -0.15 -0.55 8.60 8.19 3kbiA1 GLU 155 HA -0.10 0.23 0.46 -0.75 4.29 4.13 3kbiA1 GLU 155 HB2 -0.17 0.07 0.15 -0.04 2.09 2.10 3kbiA1 GLU 155 HB3 -0.10 -0.04 -0.04 -0.04 1.99 1.76 3kbiA1 GLU 155 HG2 -0.09 0.00 0.08 -0.04 2.34 2.30 3kbiA1 GLU 155 HG3 -0.08 0.31 0.08 -0.04 2.34 2.61 3kbiA1 LEU 156 H -0.36 0.43 -0.10 -0.55 8.37 7.80 3kbiA1 LEU 156 HA -0.20 0.03 0.37 -0.75 4.35 3.80 3kbiA1 LEU 156 HB2 -0.42 0.05 0.10 -0.04 1.64 1.33 3kbiA1 LEU 156 HB3 -0.27 -0.02 -0.04 -0.04 1.64 1.28 3kbiA1 LEU 156 HG -0.99 0.07 -0.05 -0.04 1.64 0.62 3kbiA1 LEU 156 HD13 -0.68 -0.04 -0.13 -0.04 0.93 0.04 3kbiA1 LEU 156 HD23 -0.22 -0.00 -0.05 -0.04 0.89 0.58 3kbiA1 LEU 157 H -0.18 0.49 -0.19 -0.55 8.37 7.95 3kbiA1 LEU 157 HA -0.08 0.02 0.44 -0.75 4.35 3.97 3kbiA1 LEU 157 HB2 -0.11 0.05 0.13 -0.04 1.64 1.67 3kbiA1 LEU 157 HB3 -0.07 0.05 -0.02 -0.04 1.64 1.56 3kbiA1 LEU 157 HG -0.18 0.09 0.07 -0.04 1.64 1.57 3kbiA1 LEU 157 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 3kbiA1 LEU 157 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.68 3kbiA1 SER 158 H -0.09 0.40 -0.15 -0.55 8.46 8.07 3kbiA1 SER 158 HA -0.04 0.17 0.65 -0.75 4.49 4.52 3kbiA1 SER 158 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 3kbiA1 SER 158 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 3kbiA1 GLY 159 H -0.08 0.44 -0.15 -0.55 8.43 8.10 3kbiA1 GLY 159 HA2 -0.06 -0.04 0.28 -0.51 4.01 3.68 3kbiA1 GLY 159 HA3 -0.04 0.06 0.46 -0.51 4.01 3.98 3kbiA1 ARG 160 H -0.05 0.18 -0.14 -0.55 8.46 7.89 3kbiA1 ARG 160 HA -0.02 0.12 0.87 -0.75 4.34 4.56 3kbiA1 ARG 160 HB2 -0.02 0.11 -0.18 -0.04 1.90 1.76 3kbiA1 ARG 160 HB3 -0.03 -0.04 -0.06 -0.04 1.80 1.64 3kbiA1 ARG 160 HG2 -0.00 0.15 -0.06 -0.04 1.67 1.72 3kbiA1 ARG 160 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 3kbiA1 ARG 160 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.07 3kbiA1 ARG 160 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.10 3kbiA1 LYS 161 H -0.01 0.12 0.10 -0.55 8.42 8.07 3kbiA1 LYS 161 HA -0.10 0.11 0.64 -0.75 4.32 4.22 3kbiA1 LYS 161 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 3kbiA1 LYS 161 HB3 -0.32 0.01 -0.04 -0.04 1.79 1.40 3kbiA1 LYS 161 HG2 -0.05 0.01 -0.07 -0.04 1.46 1.30 3kbiA1 LYS 161 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 3kbiA1 LYS 161 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3kbiA1 LYS 161 HD3 0.06 0.00 -0.04 -0.04 1.68 1.67 3kbiA1 LYS 161 HE2 -0.21 0.01 -0.06 -0.04 2.99 2.68 3kbiA1 LYS 161 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 3kbiA1 ILE 162 H -0.21 0.21 0.13 -0.55 8.25 7.82 3kbiA1 ILE 162 HA -0.07 0.11 0.83 -0.75 4.18 4.29 3kbiA1 ILE 162 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 3kbiA1 ILE 162 HG12 -0.04 0.09 -0.35 -0.04 1.49 1.15 3kbiA1 ILE 162 HG13 -0.07 0.06 -0.44 -0.04 1.21 0.71 3kbiA1 ILE 162 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3kbiA1 ILE 162 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73 3kbiA1 HIS 163 H 0.06 0.01 0.16 -0.55 8.41 8.10 3kbiA1 HIS 163 HA 0.00 0.25 0.88 -0.75 4.63 5.01 3kbiA1 HIS 163 HB2 0.00 -0.03 -0.02 -0.04 3.26 3.17 3kbiA1 HIS 163 HB3 0.00 0.04 0.09 -0.04 3.20 3.29 3kbiA1 HIS 163 HD2 0.00 0.03 -0.03 -0.04 6.97 6.92 3kbiA1 HIS 163 HE1 -0.00 0.03 -0.13 -0.04 7.75 7.60 3kbiA1 SER 164 H 0.05 -0.01 0.18 -0.55 8.46 8.14 3kbiA1 SER 164 HA 0.04 0.29 0.69 -0.75 4.49 4.75 3kbiA1 SER 164 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 3kbiA1 SER 164 HB3 0.05 0.21 -0.15 -0.04 3.93 3.99 3kbiA1 GLN 165 H 0.02 0.27 0.16 -0.55 8.47 8.37 3kbiA1 GLN 165 HA 0.01 0.12 0.43 -0.75 4.36 4.17 3kbiA1 GLN 165 HB2 0.01 0.09 0.12 -0.04 2.15 2.33 3kbiA1 GLN 165 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 3kbiA1 GLN 165 HG2 0.01 0.00 -0.21 -0.04 2.40 2.17 3kbiA1 GLN 165 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 3kbiA1 GLN 165 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 3kbiA1 GLN 165 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.57 3kbiA1 GLU 166 H 0.02 0.14 -0.02 -0.55 8.60 8.19 3kbiA1 GLU 166 HA 0.01 0.14 0.44 -0.75 4.29 4.13 3kbiA1 GLU 166 HB2 0.01 0.09 0.02 -0.04 2.09 2.17 3kbiA1 GLU 166 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 3kbiA1 GLU 166 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.23 3kbiA1 GLU 166 HG3 0.01 0.10 -0.01 -0.04 2.34 2.40 3kbiA1 GLU 167 H 0.02 0.02 -0.42 -0.55 8.60 7.68 3kbiA1 GLU 167 HA 0.02 0.17 0.51 -0.75 4.29 4.23 3kbiA1 GLU 167 HB2 0.04 -0.19 0.16 -0.04 2.09 2.06 3kbiA1 GLU 167 HB3 0.03 0.21 0.11 -0.04 1.99 2.30 3kbiA1 GLU 167 HG2 0.05 0.11 0.00 -0.04 2.34 2.46 3kbiA1 GLU 167 HG3 0.06 -0.08 -0.00 -0.04 2.34 2.28 3kbiA1 ALA 168 H 0.01 0.31 -0.23 -0.55 8.40 7.94 3kbiA1 ALA 168 HA -0.02 0.05 0.42 -0.75 4.34 4.04 3kbiA1 ALA 168 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3kbiA1 LEU 169 H 0.01 0.42 -0.10 -0.55 8.37 8.15 3kbiA1 LEU 169 HA 0.02 0.07 0.38 -0.75 4.35 4.06 3kbiA1 LEU 169 HB2 0.02 0.06 0.09 -0.04 1.64 1.76 3kbiA1 LEU 169 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 3kbiA1 LEU 169 HG 0.01 0.13 0.01 -0.04 1.64 1.75 3kbiA1 LEU 169 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 3kbiA1 LEU 169 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3kbiA1 ARG 170 H 0.01 0.33 -0.33 -0.55 8.46 7.92 3kbiA1 ARG 170 HA 0.02 0.07 0.45 -0.75 4.34 4.13 3kbiA1 ARG 170 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 3kbiA1 ARG 170 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 3kbiA1 ARG 170 HG2 0.01 -0.01 0.01 -0.04 1.67 1.65 3kbiA1 ARG 170 HG3 0.01 0.18 0.08 -0.04 1.67 1.91 3kbiA1 ARG 170 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3kbiA1 ARG 170 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3kbiA1 VAL 171 H -0.00 0.41 -0.28 -0.55 8.24 7.82 3kbiA1 VAL 171 HA -0.02 0.07 0.40 -0.75 4.13 3.82 3kbiA1 VAL 171 HB -0.03 0.09 0.11 -0.04 2.12 2.25 3kbiA1 VAL 171 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.65 3kbiA1 VAL 171 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.82 3kbiA1 MET 172 H -0.01 0.40 -0.27 -0.55 8.47 8.04 3kbiA1 MET 172 HA -0.09 0.02 0.38 -0.75 4.52 4.08 3kbiA1 MET 172 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 3kbiA1 MET 172 HB3 -0.04 0.02 -0.06 -0.04 2.03 1.91 3kbiA1 MET 172 HG2 -0.06 -0.04 -0.11 -0.04 2.63 2.38 3kbiA1 MET 172 HG3 -0.03 0.22 -0.02 -0.04 2.56 2.69 3kbiA1 MET 172 HE3 0.00 0.00 -0.42 -0.04 2.10 1.64 3kbiA1 ASP 173 H 0.05 0.41 -0.30 -0.55 8.40 8.01 3kbiA1 ASP 173 HA 0.23 0.05 0.38 -0.75 4.63 4.54 3kbiA1 ASP 173 HB2 0.04 0.11 0.17 -0.04 2.71 2.98 3kbiA1 ASP 173 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.66 3kbiA1 MET 174 H 0.02 0.35 -0.35 -0.55 8.47 7.94 3kbiA1 MET 174 HA 0.02 0.02 0.41 -0.75 4.52 4.22 3kbiA1 MET 174 HB2 -0.01 0.18 0.21 -0.04 2.15 2.49 3kbiA1 MET 174 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 3kbiA1 MET 174 HG2 0.00 -0.05 0.01 -0.04 2.63 2.56 3kbiA1 MET 174 HG3 0.01 0.26 0.07 -0.04 2.56 2.85 3kbiA1 MET 174 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 3kbiA1 LEU 175 H -0.04 0.49 -0.09 -0.55 8.37 8.19 3kbiA1 LEU 175 HA -0.04 0.03 0.33 -0.75 4.35 3.92 3kbiA1 LEU 175 HB2 -0.16 0.08 0.08 -0.04 1.64 1.60 3kbiA1 LEU 175 HB3 -0.11 -0.02 -0.04 -0.04 1.64 1.43 3kbiA1 LEU 175 HG -0.07 0.21 0.03 -0.04 1.64 1.78 3kbiA1 LEU 175 HD13 -0.10 -0.06 -0.07 -0.04 0.93 0.66 3kbiA1 LEU 175 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3kbiA1 HIS 176 H 0.00 0.42 -0.37 -0.55 8.41 7.92 3kbiA1 HIS 176 HA 0.00 0.39 0.30 -0.75 4.63 4.57 3kbiA1 HIS 176 HB2 0.00 0.08 0.12 -0.04 3.26 3.42 3kbiA1 HIS 176 HB3 0.00 -0.05 -0.10 -0.04 3.20 3.01 3kbiA1 HIS 176 HD2 0.00 -0.13 -0.30 -0.04 6.97 6.50 3kbiA1 HIS 176 HE1 0.02 0.25 -0.36 -0.04 7.75 7.61 3kbiA1 SER 177 H 0.09 0.36 -0.26 -0.55 8.46 8.10 3kbiA1 SER 177 HA 0.05 0.01 0.38 -0.75 4.49 4.17 3kbiA1 SER 177 HB2 0.02 -0.10 0.06 -0.04 3.95 3.89 3kbiA1 SER 177 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 3kbiA1 MET 178 H 0.02 0.29 -0.42 -0.55 8.47 7.81 3kbiA1 MET 178 HA 0.01 -0.05 0.44 -0.75 4.52 4.17 3kbiA1 MET 178 HB2 -0.00 0.20 0.10 -0.04 2.15 2.40 3kbiA1 MET 178 HB3 0.00 -0.06 -0.03 -0.04 2.03 1.91 3kbiA1 MET 178 HG2 0.00 -0.05 0.02 -0.04 2.63 2.56 3kbiA1 MET 178 HG3 0.00 0.05 -0.02 -0.04 2.56 2.55 3kbiA1 MET 178 HE3 -0.01 -0.02 0.04 -0.04 2.10 2.08 3kbiA1 GLY 179 H 0.04 0.30 -0.61 -0.55 8.43 7.62 3kbiA1 GLY 179 HA2 0.04 -0.08 0.27 -0.51 4.01 3.73 3kbiA1 GLY 179 HA3 0.03 0.18 0.66 -0.51 4.01 4.38 3kbiA1 PRO 180 HA 0.04 0.07 0.59 -0.51 4.44 4.63 3kbiA1 PRO 180 HB2 -0.03 0.01 -0.28 -0.04 2.28 1.94 3kbiA1 PRO 180 HB3 -0.03 -0.11 -0.48 -0.04 2.02 1.37 3kbiA1 PRO 180 HG2 -0.07 -0.06 -0.20 -0.04 2.03 1.66 3kbiA1 PRO 180 HG3 -0.06 -0.16 -0.11 -0.04 2.03 1.66 3kbiA1 PRO 180 HD2 -0.00 0.13 -0.06 -0.04 3.68 3.70 3kbiA1 PRO 180 HD3 -0.00 0.45 0.03 -0.04 3.65 4.09 3kbiA1 ASP 181 H 0.08 0.20 0.38 -0.55 8.40 8.52 3kbiA1 ASP 181 HA 0.20 0.09 0.69 -0.75 4.63 4.86 3kbiA1 ASP 181 HB2 0.07 0.01 0.24 -0.04 2.71 2.99 3kbiA1 ASP 181 HB3 0.06 0.12 0.29 -0.04 2.70 3.13 3kbiA1 THR 182 H 0.09 0.47 0.12 -0.55 8.28 8.40 3kbiA1 THR 182 HA 0.18 0.28 1.25 -0.75 4.39 5.35 3kbiA1 THR 182 HB 0.07 0.02 0.27 -0.04 4.32 4.64 3kbiA1 THR 182 HG23 0.07 -0.04 -0.16 -0.04 1.22 1.06 3kbiA1 VAL 183 H 0.05 0.73 0.37 -0.55 8.24 8.84 3kbiA1 VAL 183 HA -0.06 0.19 1.01 -0.75 4.13 4.51 3kbiA1 VAL 183 HB -0.23 -0.07 0.07 -0.04 2.12 1.84 3kbiA1 VAL 183 HG13 -0.12 -0.03 -0.11 -0.04 0.97 0.66 3kbiA1 VAL 183 HG23 -0.52 0.04 -0.33 -0.04 0.95 0.11 3kbiA1 VAL 184 H -0.00 0.56 0.31 -0.55 8.24 8.55 3kbiA1 VAL 184 HA 0.04 0.22 1.13 -0.75 4.13 4.76 3kbiA1 VAL 184 HB 0.15 0.00 0.10 -0.04 2.12 2.33 3kbiA1 VAL 184 HG13 0.18 -0.03 -0.31 -0.04 0.97 0.77 3kbiA1 VAL 184 HG23 0.11 -0.02 -0.22 -0.04 0.95 0.79 3kbiA1 ILE 185 H -0.01 0.82 0.27 -0.55 8.25 8.79 3kbiA1 ILE 185 HA -0.07 0.42 0.79 -0.75 4.18 4.57 3kbiA1 ILE 185 HB -0.03 -0.09 0.22 -0.04 1.89 1.96 3kbiA1 ILE 185 HG12 -0.06 0.08 -0.10 -0.04 1.49 1.37 3kbiA1 ILE 185 HG13 -0.04 0.03 -0.15 -0.04 1.21 1.00 3kbiA1 ILE 185 HG23 -0.05 -0.04 -0.15 -0.04 0.93 0.65 3kbiA1 ILE 185 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 3kbiA1 THR 186 H -0.14 0.47 0.00 -0.55 8.28 8.06 3kbiA1 THR 186 HA -0.28 0.07 0.29 -0.75 4.39 3.71 3kbiA1 THR 186 HB -0.63 -0.05 -0.02 -0.04 4.32 3.58 3kbiA1 THR 186 HG23 -0.58 0.05 -0.09 -0.04 1.22 0.56 3kbiA1 SER 187 H -0.10 0.14 -0.09 -0.55 8.46 7.86 3kbiA1 SER 187 HA -0.06 0.23 0.64 -0.75 4.49 4.55 3kbiA1 SER 187 HB2 -0.09 0.10 -0.21 -0.04 3.95 3.71 3kbiA1 SER 187 HB3 -0.08 -0.21 0.04 -0.04 3.93 3.65 3kbiA1 SER 188 H -0.02 0.37 0.26 -0.55 8.46 8.53 3kbiA1 SER 188 HA -0.03 -0.02 0.75 -0.75 4.49 4.43 3kbiA1 SER 188 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.97 3kbiA1 SER 188 HB3 -0.02 0.11 -0.20 -0.04 3.93 3.77 3kbiA1 ASP 189 H -0.01 0.11 0.16 -0.55 8.40 8.11 3kbiA1 ASP 189 HA 0.01 0.24 0.74 -0.75 4.63 4.86 3kbiA1 ASP 189 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 3kbiA1 ASP 189 HB3 0.01 0.06 0.20 -0.04 2.70 2.93 3kbiA1 LEU 190 H 0.00 -0.10 -0.32 -0.55 8.37 7.42 3kbiA1 LEU 190 HA 0.02 0.12 0.42 -0.75 4.35 4.16 3kbiA1 LEU 190 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 3kbiA1 LEU 190 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 3kbiA1 LEU 190 HG -0.00 -0.11 -0.06 -0.04 1.64 1.43 3kbiA1 LEU 190 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 3kbiA1 LEU 190 HD23 0.01 -0.00 -0.30 -0.04 0.89 0.56 3kbiA1 PRO 191 HA 0.03 0.19 0.60 -0.51 4.44 4.74 3kbiA1 PRO 191 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 3kbiA1 PRO 191 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 3kbiA1 PRO 191 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 3kbiA1 PRO 191 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 3kbiA1 PRO 191 HD2 0.02 -0.04 0.23 -0.04 3.68 3.85 3kbiA1 PRO 191 HD3 0.02 0.22 0.23 -0.04 3.65 4.09 3kbiA1 SER 192 H 0.03 0.31 0.13 -0.55 8.46 8.38 3kbiA1 SER 192 HA -0.00 0.21 0.84 -0.75 4.49 4.78 3kbiA1 SER 192 HB2 0.04 0.06 -0.25 -0.04 3.95 3.76 3kbiA1 SER 192 HB3 0.07 0.14 -0.08 -0.04 3.93 4.01 3kbiA1 PRO 193 HA -0.04 0.11 0.44 -0.51 4.44 4.44 3kbiA1 PRO 193 HB2 -0.05 0.06 0.02 -0.04 2.28 2.26 3kbiA1 PRO 193 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 3kbiA1 PRO 193 HG2 -0.07 0.04 0.00 -0.04 2.03 1.96 3kbiA1 PRO 193 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 3kbiA1 PRO 193 HD2 -0.03 0.10 0.19 -0.04 3.68 3.89 3kbiA1 PRO 193 HD3 -0.02 0.16 0.10 -0.04 3.65 3.85 3kbiA1 GLN 194 H -0.17 0.04 -0.45 -0.55 8.47 7.35 3kbiA1 GLN 194 HA -0.28 0.08 0.37 -0.75 4.36 3.78 3kbiA1 GLN 194 HB2 -0.82 0.00 -0.11 -0.04 2.15 1.18 3kbiA1 GLN 194 HB3 -1.59 0.02 -0.04 -0.04 2.02 0.37 3kbiA1 GLN 194 HG2 -0.25 -0.07 -0.02 -0.04 2.40 2.03 3kbiA1 GLN 194 HG3 -0.46 0.07 -0.03 -0.04 2.39 1.93 3kbiA1 GLN 194 HE21 -0.14 0.00 -0.01 -0.04 6.97 6.79 3kbiA1 GLN 194 HE22 -0.25 0.03 0.01 -0.04 7.69 7.43 3kbiA1 GLY 195 H -0.08 0.36 -0.43 -0.55 8.43 7.73 3kbiA1 GLY 195 HA2 0.00 0.05 0.24 -0.51 4.01 3.79 3kbiA1 GLY 195 HA3 0.04 0.17 0.83 -0.51 4.01 4.54 3kbiA1 SER 196 H 0.06 0.16 0.15 -0.55 8.46 8.28 3kbiA1 SER 196 HA 0.06 0.13 0.49 -0.75 4.49 4.41 3kbiA1 SER 196 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 3kbiA1 SER 196 HB3 0.03 0.00 0.14 -0.04 3.93 4.07 3kbiA1 ASN 197 H 0.17 0.04 -0.42 -0.55 8.53 7.77 3kbiA1 ASN 197 HA 0.04 0.19 0.67 -0.75 4.76 4.90 3kbiA1 ASN 197 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 3kbiA1 ASN 197 HB3 0.05 -0.02 0.02 -0.04 2.79 2.79 3kbiA1 ASN 197 HD21 0.17 0.03 -0.04 -0.04 7.03 7.15 3kbiA1 ASN 197 HD22 -0.07 0.02 0.04 -0.04 7.74 7.69 3kbiA1 TYR 198 H 0.22 0.36 -0.48 -0.55 8.29 7.83 3kbiA1 TYR 198 HA 0.01 0.25 0.91 -0.75 4.56 4.98 3kbiA1 TYR 198 HB2 0.01 0.03 -0.11 -0.04 3.06 2.94 3kbiA1 TYR 198 HB3 0.00 -0.00 -0.17 -0.04 2.98 2.77 3kbiA1 TYR 198 HD2 0.00 -0.11 -0.63 -0.04 7.15 6.37 3kbiA1 TYR 198 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.73 3kbiA1 LEU 199 H 0.08 0.77 0.35 -0.55 8.37 9.02 3kbiA1 LEU 199 HA 0.06 0.29 0.86 -0.75 4.35 4.80 3kbiA1 LEU 199 HB2 0.02 0.03 0.22 -0.04 1.64 1.87 3kbiA1 LEU 199 HB3 0.03 0.01 -0.03 -0.04 1.64 1.62 3kbiA1 LEU 199 HG 0.01 0.12 -0.05 -0.04 1.64 1.67 3kbiA1 LEU 199 HD13 0.01 -0.03 -0.41 -0.04 0.93 0.46 3kbiA1 LEU 199 HD23 0.01 -0.04 0.02 -0.04 0.89 0.83 3kbiA1 ILE 200 H 0.03 0.20 0.13 -0.55 8.25 8.06 3kbiA1 ILE 200 HA 0.04 0.29 1.13 -0.75 4.18 4.89 3kbiA1 ILE 200 HB 0.02 -0.09 -0.03 -0.04 1.89 1.75 3kbiA1 ILE 200 HG12 0.03 0.01 -0.17 -0.04 1.49 1.32 3kbiA1 ILE 200 HG13 0.03 0.06 -0.48 -0.04 1.21 0.78 3kbiA1 ILE 200 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 3kbiA1 ILE 200 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 3kbiA1 VAL 201 H 0.02 0.68 0.38 -0.55 8.24 8.78 3kbiA1 VAL 201 HA -0.01 0.27 0.85 -0.75 4.13 4.49 3kbiA1 VAL 201 HB 0.04 -0.06 0.07 -0.04 2.12 2.12 3kbiA1 VAL 201 HG13 0.05 0.01 -0.28 -0.04 0.97 0.72 3kbiA1 VAL 201 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 3kbiA1 LEU 202 H -0.00 0.45 0.23 -0.55 8.37 8.50 3kbiA1 LEU 202 HA 0.02 0.30 1.13 -0.75 4.35 5.04 3kbiA1 LEU 202 HB2 0.00 -0.06 0.06 -0.04 1.64 1.60 3kbiA1 LEU 202 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 3kbiA1 LEU 202 HG 0.01 -0.07 -0.39 -0.04 1.64 1.14 3kbiA1 LEU 202 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3kbiA1 LEU 202 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 3kbiA1 GLY 203 H 0.04 0.50 0.32 -0.55 8.43 8.74 3kbiA1 GLY 203 HA2 0.05 0.30 1.17 -0.51 4.01 5.02 3kbiA1 GLY 203 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 3kbiA1 SER 204 H 0.07 0.83 0.42 -0.55 8.46 9.24 3kbiA1 SER 204 HA 0.09 0.29 1.11 -0.75 4.49 5.22 3kbiA1 SER 204 HB2 0.11 -0.09 -0.12 -0.04 3.95 3.80 3kbiA1 SER 204 HB3 0.19 0.01 0.08 -0.04 3.93 4.17 3kbiA1 GLN 205 H 0.07 0.56 0.40 -0.55 8.47 8.95 3kbiA1 GLN 205 HA 0.16 0.45 1.29 -0.75 4.36 5.52 3kbiA1 GLN 205 HB2 0.08 -0.09 -0.07 -0.04 2.15 2.02 3kbiA1 GLN 205 HB3 0.05 -0.16 0.12 -0.04 2.02 2.00 3kbiA1 GLN 205 HG2 0.05 0.01 -0.25 -0.04 2.40 2.16 3kbiA1 GLN 205 HG3 0.08 0.16 0.04 -0.04 2.39 2.63 3kbiA1 GLN 205 HE21 0.09 0.02 -0.04 -0.04 6.97 6.99 3kbiA1 GLN 205 HE22 0.08 0.03 -0.03 -0.04 7.69 7.74 3kbiA1 ARG 206 H 0.02 0.90 0.44 -0.55 8.46 9.26 3kbiA1 ARG 206 HA -0.09 0.19 1.08 -0.75 4.34 4.77 3kbiA1 ARG 206 HB2 -0.37 -0.07 0.06 -0.04 1.90 1.48 3kbiA1 ARG 206 HB3 -0.16 0.12 0.27 -0.04 1.80 1.98 3kbiA1 ARG 206 HG2 -0.05 0.00 -0.28 -0.04 1.67 1.31 3kbiA1 ARG 206 HG3 -0.09 -0.08 0.01 -0.04 1.67 1.47 3kbiA1 ARG 206 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.04 3kbiA1 ARG 206 HD3 -0.14 -0.04 -0.05 -0.04 3.22 2.95 3kbiA1 ARG 207 H -0.03 0.46 0.31 -0.55 8.46 8.65 3kbiA1 ARG 207 HA 0.00 0.18 0.39 -0.75 4.34 4.16 3kbiA1 ARG 207 HB2 0.01 0.00 0.11 -0.04 1.90 1.99 3kbiA1 ARG 207 HB3 0.02 0.18 -0.20 -0.04 1.80 1.77 3kbiA1 ARG 207 HG2 0.00 -0.01 0.00 -0.04 1.67 1.63 3kbiA1 ARG 207 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3kbiA1 ARG 207 HD2 0.03 0.10 -0.08 -0.04 3.22 3.23 3kbiA1 ARG 207 HD3 0.02 0.00 -0.32 -0.04 3.22 2.88 3kbiA1 VAL 214 HA -0.01 -0.08 3.34 -0.75 4.13 6.63 3kbiA1 VAL 214 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 3kbiA1 VAL 214 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 3kbiA1 VAL 214 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 3kbiA1 VAL 215 H -0.02 -0.05 0.31 -0.55 8.24 7.94 3kbiA1 VAL 215 HA -0.01 0.22 0.97 -0.75 4.13 4.55 3kbiA1 VAL 215 HB -0.01 -0.06 0.06 -0.04 2.12 2.07 3kbiA1 VAL 215 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 3kbiA1 VAL 215 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.76 3kbiA1 MET 216 H -0.02 0.20 0.22 -0.55 8.47 8.32 3kbiA1 MET 216 HA -0.04 0.38 1.13 -0.75 4.52 5.23 3kbiA1 MET 216 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 3kbiA1 MET 216 HB3 -0.03 -0.01 -0.06 -0.04 2.03 1.88 3kbiA1 MET 216 HG2 -0.06 -0.03 -0.33 -0.04 2.63 2.17 3kbiA1 MET 216 HG3 -0.05 -0.02 -0.08 -0.04 2.56 2.37 3kbiA1 MET 216 HE3 -0.13 -0.01 -0.11 -0.04 2.10 1.80 3kbiA1 GLU 217 H 0.00 0.68 0.36 -0.55 8.60 9.10 3kbiA1 GLU 217 HA 0.01 0.18 1.01 -0.75 4.29 4.74 3kbiA1 GLU 217 HB2 0.02 0.07 -0.02 -0.04 2.09 2.11 3kbiA1 GLU 217 HB3 0.03 -0.03 0.15 -0.04 1.99 2.10 3kbiA1 GLU 217 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 3kbiA1 GLU 217 HG3 0.01 0.06 0.05 -0.04 2.34 2.43 3kbiA1 ARG 218 H 0.02 0.29 0.21 -0.55 8.46 8.42 3kbiA1 ARG 218 HA 0.04 0.41 1.20 -0.75 4.34 5.24 3kbiA1 ARG 218 HB2 0.02 -0.00 0.13 -0.04 1.90 2.01 3kbiA1 ARG 218 HB3 0.03 0.01 0.11 -0.04 1.80 1.90 3kbiA1 ARG 218 HG2 0.05 0.07 -0.06 -0.04 1.67 1.69 3kbiA1 ARG 218 HG3 0.02 -0.03 -0.27 -0.04 1.67 1.35 3kbiA1 ARG 218 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 3kbiA1 ARG 218 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 3kbiA1 ILE 219 H 0.03 0.63 0.41 -0.55 8.25 8.77 3kbiA1 ILE 219 HA 0.02 0.30 1.08 -0.75 4.18 4.82 3kbiA1 ILE 219 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 3kbiA1 ILE 219 HG12 0.04 0.01 -0.29 -0.04 1.49 1.21 3kbiA1 ILE 219 HG13 0.04 0.04 0.01 -0.04 1.21 1.26 3kbiA1 ILE 219 HG23 0.02 -0.03 -0.39 -0.04 0.93 0.49 3kbiA1 ILE 219 HD13 0.04 0.01 -0.42 -0.04 0.88 0.47 3kbiA1 ARG 220 H 0.01 0.39 0.36 -0.55 8.46 8.67 3kbiA1 ARG 220 HA 0.02 0.32 0.99 -0.75 4.34 4.93 3kbiA1 ARG 220 HB2 0.01 0.01 -0.13 -0.04 1.90 1.75 3kbiA1 ARG 220 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 3kbiA1 ARG 220 HG2 0.01 -0.04 -0.24 -0.04 1.67 1.36 3kbiA1 ARG 220 HG3 0.01 0.06 0.04 -0.04 1.67 1.75 3kbiA1 ARG 220 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 3kbiA1 ARG 220 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 3kbiA1 MET 221 H 0.03 0.61 0.37 -0.55 8.47 8.93 3kbiA1 MET 221 HA 0.02 0.21 0.91 -0.75 4.52 4.90 3kbiA1 MET 221 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 3kbiA1 MET 221 HB3 0.03 0.05 -0.13 -0.04 2.03 1.94 3kbiA1 MET 221 HG2 0.01 0.08 -0.22 -0.04 2.63 2.46 3kbiA1 MET 221 HG3 0.03 -0.10 -0.48 -0.04 2.56 1.96 3kbiA1 MET 221 HE3 0.10 -0.00 -0.21 -0.04 2.10 1.95 3kbiA1 ASP 222 H 0.04 0.26 0.15 -0.55 8.40 8.30 3kbiA1 ASP 222 HA 0.08 0.24 0.89 -0.75 4.63 5.09 3kbiA1 ASP 222 HB2 0.02 0.01 0.19 -0.04 2.71 2.89 3kbiA1 ASP 222 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 3kbiA1 ILE 223 H 0.11 0.75 0.30 -0.55 8.25 8.86 3kbiA1 ILE 223 HA 0.07 0.16 1.03 -0.75 4.18 4.69 3kbiA1 ILE 223 HB 0.02 -0.00 -0.00 -0.04 1.89 1.87 3kbiA1 ILE 223 HG12 0.03 0.03 -0.17 -0.04 1.49 1.34 3kbiA1 ILE 223 HG13 0.05 -0.14 -0.55 -0.04 1.21 0.53 3kbiA1 ILE 223 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.81 3kbiA1 ILE 223 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 3kbiA1 ARG 224 H -0.18 0.12 0.19 -0.55 8.46 8.03 3kbiA1 ARG 224 HA -0.95 0.18 0.63 -0.75 4.34 3.45 3kbiA1 ARG 224 HB2 -0.49 -0.04 0.15 -0.04 1.90 1.48 3kbiA1 ARG 224 HB3 -0.20 -0.03 0.09 -0.04 1.80 1.62 3kbiA1 ARG 224 HG2 -0.21 0.16 0.03 -0.04 1.67 1.62 3kbiA1 ARG 224 HG3 -0.63 0.05 0.11 -0.04 1.67 1.16 3kbiA1 ARG 224 HD2 -0.14 -0.03 0.02 -0.04 3.22 3.03 3kbiA1 ARG 224 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 3kbiA1 LYS 225 H -0.22 0.66 0.34 -0.55 8.42 8.64 3kbiA1 LYS 225 HA -0.02 0.10 0.72 -0.75 4.32 4.38 3kbiA1 LYS 225 HB2 -0.03 0.01 -0.02 -0.04 1.87 1.79 3kbiA1 LYS 225 HB3 0.01 -0.05 0.05 -0.04 1.79 1.75 3kbiA1 LYS 225 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 3kbiA1 LYS 225 HG3 -0.03 0.02 -0.27 -0.04 1.46 1.13 3kbiA1 LYS 225 HD2 0.03 0.10 -0.47 -0.04 1.69 1.31 3kbiA1 LYS 225 HD3 0.01 -0.09 -0.43 -0.04 1.68 1.14 3kbiA1 LYS 225 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 3kbiA1 LYS 225 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.88 3kbiA1 VAL 226 H 0.04 0.23 0.18 -0.55 8.24 8.14 3kbiA1 VAL 226 HA 0.02 0.18 0.81 -0.75 4.13 4.39 3kbiA1 VAL 226 HB 0.13 0.00 -0.11 -0.04 2.12 2.11 3kbiA1 VAL 226 HG13 0.08 0.02 -0.17 -0.04 0.97 0.86 3kbiA1 VAL 226 HG23 0.26 0.01 0.02 -0.04 0.95 1.19 3kbiA1 ASP 227 H -0.00 0.20 0.04 -0.55 8.40 8.09 3kbiA1 ASP 227 HA -0.05 0.11 0.60 -0.75 4.63 4.53 3kbiA1 ASP 227 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 3kbiA1 ASP 227 HB3 -0.03 0.00 0.07 -0.04 2.70 2.71 3kbiA1 ALA 228 H -0.10 0.64 -0.15 -0.55 8.40 8.24 3kbiA1 ALA 228 HA -0.24 0.08 0.46 -0.75 4.34 3.88 3kbiA1 ALA 228 HB3 -0.36 0.04 -0.17 -0.04 1.41 0.88 3kbiA1 VAL 229 H -0.35 0.21 0.05 -0.55 8.24 7.61 3kbiA1 VAL 229 HA -0.18 0.16 0.97 -0.75 4.13 4.32 3kbiA1 VAL 229 HB -0.21 0.01 -0.01 -0.04 2.12 1.86 3kbiA1 VAL 229 HG13 -0.20 0.00 0.06 -0.04 0.97 0.80 3kbiA1 VAL 229 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.73 3kbiA1 PHE 230 H 0.01 0.17 0.15 -0.55 8.34 8.11 3kbiA1 PHE 230 HA -0.02 0.26 0.78 -0.75 4.62 4.89 3kbiA1 PHE 230 HB2 0.01 -0.09 0.02 -0.04 3.15 3.05 3kbiA1 PHE 230 HB3 0.01 0.03 0.02 -0.04 3.06 3.07 3kbiA1 PHE 230 HD2 0.01 0.12 -0.02 -0.04 7.28 7.34 3kbiA1 PHE 230 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.23 3kbiA1 PHE 230 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 3kbiA1 VAL 231 H 0.12 0.32 0.19 -0.55 8.24 8.32 3kbiA1 VAL 231 HA -0.06 0.14 0.99 -0.75 4.13 4.45 3kbiA1 VAL 231 HB -0.20 0.04 0.08 -0.04 2.12 2.00 3kbiA1 VAL 231 HG13 -0.37 -0.03 -0.01 -0.04 0.97 0.52 3kbiA1 VAL 231 HG23 -0.51 0.04 -0.15 -0.04 0.95 0.29 3kbiA1 GLY 232 H -0.03 0.11 0.18 -0.55 8.43 8.16 3kbiA1 GLY 232 HA2 0.02 -0.17 0.45 -0.51 4.01 3.80 3kbiA1 GLY 232 HA3 0.06 0.48 0.83 -0.51 4.01 4.87 3kbiA1 THR 233 H 0.07 0.17 -0.32 -0.55 8.28 7.65 3kbiA1 THR 233 HA 0.06 0.17 0.34 -0.75 4.39 4.20 3kbiA1 THR 233 HB 0.07 0.10 -0.06 -0.04 4.32 4.39 3kbiA1 THR 233 HG23 0.05 0.03 -0.10 -0.04 1.22 1.17 3kbiA1 GLY 234 H 0.04 0.04 -0.12 -0.55 8.43 7.84 3kbiA1 GLY 234 HA2 0.06 0.19 0.40 -0.51 4.01 4.15 3kbiA1 GLY 234 HA3 0.03 0.04 0.26 -0.51 4.01 3.84 3kbiA1 ASP 235 H 0.06 -0.05 -0.32 -0.55 8.40 7.54 3kbiA1 ASP 235 HA 0.07 0.07 0.34 -0.75 4.63 4.35 3kbiA1 ASP 235 HB2 0.06 0.23 0.12 -0.04 2.71 3.07 3kbiA1 ASP 235 HB3 0.06 0.12 -0.03 -0.04 2.70 2.81 3kbiA1 LEU 236 H 0.08 0.46 -0.19 -0.55 8.37 8.18 3kbiA1 LEU 236 HA 0.05 0.11 0.26 -0.75 4.35 4.02 3kbiA1 LEU 236 HB2 0.06 -0.02 0.02 -0.04 1.64 1.67 3kbiA1 LEU 236 HB3 0.08 0.05 0.08 -0.04 1.64 1.81 3kbiA1 LEU 236 HG 0.05 0.01 -0.23 -0.04 1.64 1.43 3kbiA1 LEU 236 HD13 0.04 0.02 0.00 -0.04 0.93 0.94 3kbiA1 LEU 236 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3kbiA1 PHE 237 H 0.21 0.48 -0.24 -0.55 8.34 8.24 3kbiA1 PHE 237 HA 0.04 0.06 0.32 -0.75 4.62 4.28 3kbiA1 PHE 237 HB2 0.02 0.04 0.08 -0.04 3.15 3.26 3kbiA1 PHE 237 HB3 0.02 0.06 0.14 -0.04 3.06 3.24 3kbiA1 PHE 237 HD2 0.02 0.01 -0.21 -0.04 7.28 7.07 3kbiA1 PHE 237 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 3kbiA1 PHE 237 HZ 0.02 0.01 -0.14 -0.04 7.32 7.17 3kbiA1 ALA 238 H 0.20 0.51 -0.15 -0.55 8.40 8.41 3kbiA1 ALA 238 HA 0.10 0.04 0.31 -0.75 4.34 4.04 3kbiA1 ALA 238 HB3 0.08 0.01 -0.01 -0.04 1.41 1.44 3kbiA1 ALA 239 H -0.00 0.39 -0.31 -0.55 8.40 7.93 3kbiA1 ALA 239 HA -0.14 0.03 0.35 -0.75 4.34 3.82 3kbiA1 ALA 239 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 3kbiA1 MET 240 H -0.09 0.60 -0.12 -0.55 8.47 8.31 3kbiA1 MET 240 HA -0.20 0.06 0.43 -0.75 4.52 4.05 3kbiA1 MET 240 HB2 -0.08 0.05 0.11 -0.04 2.15 2.19 3kbiA1 MET 240 HB3 0.19 -0.02 0.02 -0.04 2.03 2.18 3kbiA1 MET 240 HG2 -0.01 0.14 0.04 -0.04 2.63 2.77 3kbiA1 MET 240 HG3 0.07 -0.05 -0.05 -0.04 2.56 2.50 3kbiA1 MET 240 HE3 -0.17 0.00 -0.37 -0.04 2.10 1.52 3kbiA1 LEU 241 H -0.21 0.60 -0.19 -0.55 8.37 8.03 3kbiA1 LEU 241 HA -0.05 0.00 0.31 -0.75 4.35 3.85 3kbiA1 LEU 241 HB2 -0.38 -0.00 0.00 -0.04 1.64 1.22 3kbiA1 LEU 241 HB3 -0.08 0.09 0.04 -0.04 1.64 1.65 3kbiA1 LEU 241 HG 0.02 0.04 -0.26 -0.04 1.64 1.40 3kbiA1 LEU 241 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 3kbiA1 LEU 241 HD23 0.13 -0.02 -0.17 -0.04 0.89 0.79 3kbiA1 LEU 242 H -0.15 0.50 -0.32 -0.55 8.37 7.86 3kbiA1 LEU 242 HA -0.12 0.01 0.31 -0.75 4.35 3.81 3kbiA1 LEU 242 HB2 -0.17 -0.01 0.07 -0.04 1.64 1.49 3kbiA1 LEU 242 HB3 -0.37 0.18 0.15 -0.04 1.64 1.55 3kbiA1 LEU 242 HG -0.58 0.01 -0.06 -0.04 1.64 0.97 3kbiA1 LEU 242 HD13 -0.22 -0.03 -0.11 -0.04 0.93 0.53 3kbiA1 LEU 242 HD23 -1.10 0.00 -0.37 -0.04 0.89 -0.62 3kbiA1 ALA 243 H -0.43 0.54 -0.11 -0.55 8.40 7.86 3kbiA1 ALA 243 HA -0.65 0.02 0.31 -0.75 4.34 3.27 3kbiA1 ALA 243 HB3 -0.70 0.01 0.08 -0.04 1.41 0.75 3kbiA1 TRP 244 H -0.21 0.75 -0.05 -0.55 7.97 7.91 3kbiA1 TRP 244 HA 0.11 0.05 0.50 -0.75 4.62 4.53 3kbiA1 TRP 244 HB2 -0.00 0.09 0.11 -0.04 3.23 3.39 3kbiA1 TRP 244 HB3 0.13 -0.11 0.07 -0.04 3.23 3.28 3kbiA1 TRP 244 HD1 -0.07 -0.05 -0.13 -0.04 7.22 6.93 3kbiA1 TRP 244 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 3kbiA1 TRP 244 HE3 0.21 -0.08 0.00 -0.04 7.59 7.68 3kbiA1 TRP 244 HZ2 0.03 0.27 -0.02 -0.04 7.44 7.68 3kbiA1 TRP 244 HZ3 0.10 -0.02 -0.01 -0.04 7.13 7.16 3kbiA1 TRP 244 HH2 0.05 0.16 0.03 -0.04 7.19 7.39 3kbiA1 THR 245 H 0.12 0.72 -0.15 -0.55 8.28 8.42 3kbiA1 THR 245 HA 0.19 0.02 0.31 -0.75 4.39 4.15 3kbiA1 THR 245 HB 0.13 -0.02 -0.03 -0.04 4.32 4.35 3kbiA1 THR 245 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.21 3kbiA1 HIS 246 H 0.15 0.40 -0.47 -0.55 8.41 7.94 3kbiA1 HIS 246 HA 0.18 0.02 0.38 -0.75 4.63 4.45 3kbiA1 HIS 246 HB2 0.02 0.01 0.06 -0.04 3.26 3.30 3kbiA1 HIS 246 HB3 0.12 0.27 0.16 -0.04 3.20 3.71 3kbiA1 HIS 246 HD2 -0.01 0.02 -0.18 -0.04 6.97 6.76 3kbiA1 HIS 246 HE1 0.19 -0.02 -0.02 -0.04 7.75 7.86 3kbiA1 LYS 247 H 0.12 0.27 -0.14 -0.55 8.42 8.11 3kbiA1 LYS 247 HA -0.12 0.06 0.52 -0.75 4.32 4.03 3kbiA1 LYS 247 HB2 -0.15 -0.01 0.01 -0.04 1.87 1.68 3kbiA1 LYS 247 HB3 -0.14 -0.07 0.07 -0.04 1.79 1.61 3kbiA1 LYS 247 HG2 -0.01 0.38 0.15 -0.04 1.46 1.94 3kbiA1 LYS 247 HG3 -0.10 -0.06 -0.02 -0.04 1.46 1.24 3kbiA1 LYS 247 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 3kbiA1 LYS 247 HD3 0.11 0.02 -0.04 -0.04 1.68 1.72 3kbiA1 LYS 247 HE2 -0.40 -0.02 -0.01 -0.04 2.99 2.52 3kbiA1 LYS 247 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.87 3kbiA1 HIS 248 H 0.14 0.54 -0.29 -0.55 8.41 8.26 3kbiA1 HIS 248 HA 0.06 0.13 0.80 -0.75 4.63 4.87 3kbiA1 HIS 248 HB2 0.11 0.02 0.16 -0.04 3.26 3.52 3kbiA1 HIS 248 HB3 0.06 -0.15 0.10 -0.04 3.20 3.17 3kbiA1 HIS 248 HD2 0.34 0.12 -0.03 -0.04 6.97 7.35 3kbiA1 HIS 248 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.71 3kbiA1 PRO 249 HA 0.08 0.20 0.44 -0.51 4.44 4.65 3kbiA1 PRO 249 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.21 3kbiA1 PRO 249 HB3 0.01 0.13 0.10 -0.04 2.02 2.22 3kbiA1 PRO 249 HG2 0.02 -0.12 0.01 -0.04 2.03 1.89 3kbiA1 PRO 249 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 3kbiA1 PRO 249 HD2 0.01 0.12 -0.09 -0.04 3.68 3.68 3kbiA1 PRO 249 HD3 -0.05 0.40 -0.44 -0.04 3.65 3.52 3kbiA1 ASN 250 H 0.07 0.11 -0.33 -0.55 8.53 7.83 3kbiA1 ASN 250 HA 0.05 0.26 0.90 -0.75 4.76 5.21 3kbiA1 ASN 250 HB2 0.04 -0.02 0.05 -0.04 2.88 2.90 3kbiA1 ASN 250 HB3 0.03 -0.03 0.16 -0.04 2.79 2.91 3kbiA1 ASN 250 HD21 0.02 0.05 -0.06 -0.04 7.03 6.99 3kbiA1 ASN 250 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 3kbiA1 ASN 251 H 0.09 0.53 -0.38 -0.55 8.53 8.23 3kbiA1 ASN 251 HA 0.03 0.10 0.72 -0.75 4.76 4.85 3kbiA1 ASN 251 HB2 0.06 0.09 -0.23 -0.04 2.88 2.76 3kbiA1 ASN 251 HB3 0.07 0.08 0.13 -0.04 2.79 3.04 3kbiA1 ASN 251 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 3kbiA1 ASN 251 HD22 0.01 0.10 -0.01 -0.04 7.74 7.80 3kbiA1 LEU 252 H 0.04 0.24 -0.05 -0.55 8.37 8.06 3kbiA1 LEU 252 HA 0.06 0.17 0.33 -0.75 4.35 4.16 3kbiA1 LEU 252 HB2 0.06 0.13 -0.01 -0.04 1.64 1.77 3kbiA1 LEU 252 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.52 3kbiA1 LEU 252 HG 0.05 -0.08 -0.27 -0.04 1.64 1.30 3kbiA1 LEU 252 HD13 0.08 0.02 -0.09 -0.04 0.93 0.90 3kbiA1 LEU 252 HD23 0.06 -0.01 -0.34 -0.04 0.89 0.56 3kbiA1 LYS 253 H 0.01 0.10 -0.30 -0.55 8.42 7.68 3kbiA1 LYS 253 HA 0.00 0.05 0.27 -0.75 4.32 3.88 3kbiA1 LYS 253 HB2 -0.00 0.03 -0.02 -0.04 1.87 1.84 3kbiA1 LYS 253 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.75 3kbiA1 LYS 253 HG2 -0.04 0.01 -0.27 -0.04 1.46 1.12 3kbiA1 LYS 253 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.26 3kbiA1 LYS 253 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 3kbiA1 LYS 253 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 3kbiA1 LYS 253 HE2 -0.02 0.36 0.07 -0.04 2.99 3.36 3kbiA1 LYS 253 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 3kbiA1 VAL 254 H -0.06 0.16 -0.16 -0.55 8.24 7.64 3kbiA1 VAL 254 HA -0.14 0.04 0.45 -0.75 4.13 3.72 3kbiA1 VAL 254 HB -0.26 0.13 0.07 -0.04 2.12 2.02 3kbiA1 VAL 254 HG13 -0.52 0.02 -0.09 -0.04 0.97 0.33 3kbiA1 VAL 254 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.79 3kbiA1 ALA 255 H -0.00 0.46 -0.20 -0.55 8.40 8.11 3kbiA1 ALA 255 HA 0.16 0.07 0.29 -0.75 4.34 4.11 3kbiA1 ALA 255 HB3 0.15 0.06 -0.09 -0.04 1.41 1.49 3kbiA1 CYS 256 H 0.01 0.53 -0.32 -0.55 8.50 8.17 3kbiA1 CYS 256 HA -0.01 0.04 0.44 -0.75 4.58 4.29 3kbiA1 CYS 256 HB2 0.02 0.14 0.03 -0.04 2.97 3.12 3kbiA1 CYS 256 HB3 0.06 -0.09 -0.13 -0.04 2.97 2.77 3kbiA1 GLU 257 H -0.07 0.41 -0.19 -0.55 8.60 8.20 3kbiA1 GLU 257 HA -0.06 -0.00 0.42 -0.75 4.29 3.90 3kbiA1 GLU 257 HB2 -0.14 0.07 0.17 -0.04 2.09 2.15 3kbiA1 GLU 257 HB3 -0.10 0.03 0.10 -0.04 1.99 1.99 3kbiA1 GLU 257 HG2 -0.04 -0.09 -0.01 -0.04 2.34 2.16 3kbiA1 GLU 257 HG3 -0.05 0.46 0.13 -0.04 2.34 2.83 3kbiA1 LYS 258 H -0.25 0.62 -0.13 -0.55 8.42 8.10 3kbiA1 LYS 258 HA -0.35 0.05 0.42 -0.75 4.32 3.70 3kbiA1 LYS 258 HB2 -0.81 0.11 0.12 -0.04 1.87 1.24 3kbiA1 LYS 258 HB3 -1.77 0.04 -0.02 -0.04 1.79 -0.01 3kbiA1 LYS 258 HG2 -0.61 0.02 0.02 -0.04 1.46 0.85 3kbiA1 LYS 258 HG3 -0.48 -0.01 0.04 -0.04 1.46 0.97 3kbiA1 LYS 258 HD2 -0.60 -0.00 -0.05 -0.04 1.69 0.99 3kbiA1 LYS 258 HD3 -2.12 0.06 -0.01 -0.04 1.68 -0.44 3kbiA1 LYS 258 HE2 -0.39 0.02 -0.01 -0.04 2.99 2.57 3kbiA1 LYS 258 HE3 -0.36 -0.08 -0.02 -0.04 2.99 2.48 3kbiA1 THR 259 H -0.13 0.44 -0.26 -0.55 8.28 7.77 3kbiA1 THR 259 HA 0.11 0.05 0.29 -0.75 4.39 4.08 3kbiA1 THR 259 HB -0.18 0.00 0.11 -0.04 4.32 4.21 3kbiA1 THR 259 HG23 -0.71 -0.04 -0.15 -0.04 1.22 0.28 3kbiA1 VAL 260 H -0.03 0.68 -0.15 -0.55 8.24 8.19 3kbiA1 VAL 260 HA 0.13 -0.02 0.38 -0.75 4.13 3.86 3kbiA1 VAL 260 HB 0.02 0.11 0.07 -0.04 2.12 2.27 3kbiA1 VAL 260 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.79 3kbiA1 VAL 260 HG23 0.21 0.01 -0.03 -0.04 0.95 1.10 3kbiA1 SER 261 H -0.07 0.63 -0.27 -0.55 8.46 8.21 3kbiA1 SER 261 HA -0.11 -0.06 0.40 -0.75 4.49 3.96 3kbiA1 SER 261 HB2 -0.09 0.14 0.11 -0.04 3.95 4.07 3kbiA1 SER 261 HB3 -0.02 0.13 -0.09 -0.04 3.93 3.91 3kbiA1 THR 262 H 0.00 0.58 -0.34 -0.55 8.28 7.98 3kbiA1 THR 262 HA 0.17 0.05 0.35 -0.75 4.39 4.20 3kbiA1 THR 262 HB 0.11 0.12 0.13 -0.04 4.32 4.64 3kbiA1 THR 262 HG23 0.13 -0.04 -0.19 -0.04 1.22 1.07 3kbiA1 LEU 263 H 0.05 0.49 -0.16 -0.55 8.37 8.20 3kbiA1 LEU 263 HA 0.03 -0.04 0.37 -0.75 4.35 3.96 3kbiA1 LEU 263 HB2 0.11 0.17 0.15 -0.04 1.64 2.03 3kbiA1 LEU 263 HB3 0.07 0.00 -0.08 -0.04 1.64 1.58 3kbiA1 LEU 263 HG 0.06 -0.12 0.00 -0.04 1.64 1.55 3kbiA1 LEU 263 HD13 0.13 0.02 -0.12 -0.04 0.93 0.91 3kbiA1 LEU 263 HD23 0.23 -0.00 -0.06 -0.04 0.89 1.02 3kbiA1 HIS 264 H 0.04 0.64 -0.21 -0.55 8.41 8.33 3kbiA1 HIS 264 HA -0.10 -0.04 0.35 -0.75 4.63 4.09 3kbiA1 HIS 264 HB2 -0.13 0.01 0.08 -0.04 3.26 3.18 3kbiA1 HIS 264 HB3 -0.33 0.22 0.18 -0.04 3.20 3.23 3kbiA1 HIS 264 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.84 3kbiA1 HIS 264 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 3kbiA1 HIS 265 H -0.18 0.59 -0.16 -0.55 8.41 8.12 3kbiA1 HIS 265 HA -0.19 -0.01 0.42 -0.75 4.63 4.10 3kbiA1 HIS 265 HB2 -0.00 0.15 0.14 -0.04 3.26 3.51 3kbiA1 HIS 265 HB3 -0.02 -0.08 0.05 -0.04 3.20 3.10 3kbiA1 HIS 265 HD2 0.03 0.02 -0.08 -0.04 6.97 6.89 3kbiA1 HIS 265 HE1 0.10 -0.03 -0.01 -0.04 7.75 7.76 3kbiA1 VAL 266 H 0.01 0.54 -0.19 -0.55 8.24 8.04 3kbiA1 VAL 266 HA -0.03 0.04 0.41 -0.75 4.13 3.79 3kbiA1 VAL 266 HB -0.04 0.10 0.15 -0.04 2.12 2.28 3kbiA1 VAL 266 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.59 3kbiA1 VAL 266 HG23 0.02 0.05 -0.02 -0.04 0.95 0.96 3kbiA1 LEU 267 H -0.17 0.78 -0.02 -0.55 8.37 8.41 3kbiA1 LEU 267 HA -0.44 -0.04 0.41 -0.75 4.35 3.52 3kbiA1 LEU 267 HB2 -0.23 0.15 0.08 -0.04 1.64 1.60 3kbiA1 LEU 267 HB3 -0.44 -0.05 -0.04 -0.04 1.64 1.07 3kbiA1 LEU 267 HG -0.22 0.07 0.03 -0.04 1.64 1.49 3kbiA1 LEU 267 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.69 3kbiA1 LEU 267 HD23 -0.96 -0.04 -0.05 -0.04 0.89 -0.20 3kbiA1 GLN 268 H -0.27 0.72 -0.14 -0.55 8.47 8.23 3kbiA1 GLN 268 HA -0.13 -0.01 0.42 -0.75 4.36 3.88 3kbiA1 GLN 268 HB2 -0.56 0.14 0.12 -0.04 2.15 1.80 3kbiA1 GLN 268 HB3 -0.19 0.07 0.17 -0.04 2.02 2.03 3kbiA1 GLN 268 HG2 -0.07 -0.00 -0.03 -0.04 2.40 2.26 3kbiA1 GLN 268 HG3 -0.06 -0.05 -0.14 -0.04 2.39 2.10 3kbiA1 GLN 268 HE21 0.12 -0.01 -0.01 -0.04 6.97 7.02 3kbiA1 GLN 268 HE22 0.10 0.01 -0.02 -0.04 7.69 7.74 3kbiA1 ARG 269 H -0.09 0.59 -0.10 -0.55 8.46 8.32 3kbiA1 ARG 269 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 3kbiA1 ARG 269 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 3kbiA1 ARG 269 HB3 -0.04 0.15 0.19 -0.04 1.80 2.06 3kbiA1 ARG 269 HG2 -0.02 -0.04 -0.23 -0.04 1.67 1.34 3kbiA1 ARG 269 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 3kbiA1 ARG 269 HD2 -0.02 0.07 -0.12 -0.04 3.22 3.11 3kbiA1 ARG 269 HD3 -0.01 -0.10 -0.07 -0.04 3.22 3.00 3kbiA1 THR 270 H -0.10 0.50 -0.23 -0.55 8.28 7.90 3kbiA1 THR 270 HA -0.00 0.01 0.42 -0.75 4.39 4.06 3kbiA1 THR 270 HB -0.24 0.08 0.17 -0.04 4.32 4.29 3kbiA1 THR 270 HG23 0.11 0.04 -0.27 -0.04 1.22 1.06 3kbiA1 ILE 271 H -0.02 0.74 -0.05 -0.55 8.25 8.36 3kbiA1 ILE 271 HA 0.17 0.03 0.43 -0.75 4.18 4.05 3kbiA1 ILE 271 HB 0.24 -0.01 0.07 -0.04 1.89 2.15 3kbiA1 ILE 271 HG12 0.11 -0.03 -0.04 -0.04 1.49 1.48 3kbiA1 ILE 271 HG13 0.07 -0.01 -0.10 -0.04 1.21 1.13 3kbiA1 ILE 271 HG23 0.02 0.04 0.05 -0.04 0.93 1.00 3kbiA1 ILE 271 HD13 0.11 -0.01 0.01 -0.04 0.88 0.95 3kbiA1 GLN 272 H 0.01 0.47 -0.24 -0.55 8.47 8.16 3kbiA1 GLN 272 HA 0.02 0.03 0.48 -0.75 4.36 4.13 3kbiA1 GLN 272 HB2 0.00 0.14 0.20 -0.04 2.15 2.45 3kbiA1 GLN 272 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.92 3kbiA1 GLN 272 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 3kbiA1 GLN 272 HG3 0.01 0.06 0.04 -0.04 2.39 2.45 3kbiA1 GLN 272 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 3kbiA1 GLN 272 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 3kbiA1 CYS 273 H 0.02 0.55 -0.05 -0.55 8.50 8.46 3kbiA1 CYS 273 HA 0.02 -0.01 0.44 -0.75 4.58 4.27 3kbiA1 CYS 273 HB2 0.03 0.16 0.14 -0.04 2.97 3.26 3kbiA1 CYS 273 HB3 0.02 -0.07 0.07 -0.04 2.97 2.95 3kbiA1 ALA 274 H 0.05 0.42 -0.30 -0.55 8.40 8.03 3kbiA1 ALA 274 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 3kbiA1 ALA 274 HB3 0.07 0.05 0.02 -0.04 1.41 1.50 3kbiA1 LYS 275 H 0.03 0.45 -0.16 -0.55 8.42 8.18 3kbiA1 LYS 275 HA 0.01 0.26 0.54 -0.75 4.32 4.38 3kbiA1 LYS 275 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 3kbiA1 LYS 275 HB3 0.01 -0.07 0.00 -0.04 1.79 1.69 3kbiA1 LYS 275 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 3kbiA1 LYS 275 HG3 0.03 0.27 0.14 -0.04 1.46 1.85 3kbiA1 LYS 275 HD2 0.01 -0.07 0.02 -0.04 1.69 1.60 3kbiA1 LYS 275 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 3kbiA1 LYS 275 HE2 0.03 0.06 -0.09 -0.04 2.99 2.95 3kbiA1 LYS 275 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3kbiA1 ALA 276 H 0.02 0.45 -0.20 -0.55 8.40 8.12 3kbiA1 ALA 276 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 3kbiA1 ALA 276 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 3kbiA1 GLN 277 H 0.02 0.38 -0.40 -0.55 8.47 7.92 3kbiA1 GLN 277 HA 0.01 -0.00 0.47 -0.75 4.36 4.09 3kbiA1 GLN 277 HB2 0.02 0.12 0.13 -0.04 2.15 2.38 3kbiA1 GLN 277 HB3 0.02 -0.13 0.02 -0.04 2.02 1.89 3kbiA1 GLN 277 HG2 0.02 -0.08 0.01 -0.04 2.40 2.30 3kbiA1 GLN 277 HG3 0.02 0.38 0.12 -0.04 2.39 2.88 3kbiA1 GLN 277 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.89 3kbiA1 GLN 277 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 3kbiA1 ALA 278 H 0.01 0.53 -0.14 -0.55 8.40 8.25 3kbiA1 ALA 278 HA 0.00 -0.01 0.83 -0.75 4.34 4.41 3kbiA1 ALA 278 HB3 0.00 -0.04 -0.01 -0.04 1.41 1.32 3kbiA1 GLY 279 H 0.00 0.04 0.01 -0.55 8.43 7.94 3kbiA1 GLY 279 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 3kbiA1 GLY 279 HA3 0.00 -0.06 0.31 -0.51 4.01 3.76 3kbiA1 GLU 280 H 0.00 0.03 0.16 -0.55 8.60 8.25 3kbiA1 GLU 280 HA 0.00 0.13 0.47 -0.75 4.29 4.14 3kbiA1 GLU 280 HB2 0.00 0.02 0.14 -0.04 2.09 2.22 3kbiA1 GLU 280 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 3kbiA1 GLU 280 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.22 3kbiA1 GLU 280 HG3 0.00 -0.01 0.11 -0.04 2.34 2.40 3kbiA1 GLY 281 H -0.00 0.16 0.14 -0.55 8.43 8.18 3kbiA1 GLY 281 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 3kbiA1 GLY 281 HA3 -0.01 0.09 0.58 -0.51 4.01 4.16 3kbiA1 VAL 282 H -0.01 0.42 -0.88 -0.55 8.24 7.22 3kbiA1 VAL 282 HA -0.02 -0.03 0.48 -0.75 4.13 3.81 3kbiA1 VAL 282 HB -0.01 0.25 -0.25 -0.04 2.12 2.07 3kbiA1 VAL 282 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3kbiA1 VAL 282 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.71 3kbiA1 ARG 283 H -0.03 0.06 0.14 -0.55 8.46 8.08 3kbiA1 ARG 283 HA -0.04 0.14 0.55 -0.75 4.34 4.24 3kbiA1 ARG 283 HB2 -0.04 -0.01 0.12 -0.04 1.90 1.93 3kbiA1 ARG 283 HB3 -0.05 -0.07 0.13 -0.04 1.80 1.78 3kbiA1 ARG 283 HG2 -0.08 0.10 -0.07 -0.04 1.67 1.58 3kbiA1 ARG 283 HG3 -0.07 0.04 0.06 -0.04 1.67 1.66 3kbiA1 ARG 283 HD2 -0.07 -0.00 0.02 -0.04 3.22 3.13 3kbiA1 ARG 283 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.07 3kbiA1 PRO 284 HA -0.02 0.02 0.42 -0.51 4.44 4.35 3kbiA1 PRO 284 HB2 -0.04 -0.03 -0.08 -0.04 2.28 2.09 3kbiA1 PRO 284 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 3kbiA1 PRO 284 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.93 3kbiA1 PRO 284 HG3 -0.01 0.22 -0.10 -0.04 2.03 2.10 3kbiA1 PRO 284 HD2 -0.06 0.01 0.18 -0.04 3.68 3.77 3kbiA1 PRO 284 HD3 -0.03 0.31 0.32 -0.04 3.65 4.21 3kbiA1 SER 285 H -0.02 0.06 0.16 -0.55 8.46 8.12 3kbiA1 SER 285 HA -0.06 0.25 0.63 -0.75 4.49 4.56 3kbiA1 SER 285 HB2 -0.03 0.03 0.18 -0.04 3.95 4.09 3kbiA1 SER 285 HB3 -0.01 0.12 0.13 -0.04 3.93 4.13 3kbiA1 PRO 286 HA -0.13 0.15 0.36 -0.51 4.44 4.31 3kbiA1 PRO 286 HB2 -1.08 -0.04 -0.04 -0.04 2.28 1.07 3kbiA1 PRO 286 HB3 -0.39 -0.01 -0.05 -0.04 2.02 1.53 3kbiA1 PRO 286 HG2 -0.23 0.13 0.05 -0.04 2.03 1.94 3kbiA1 PRO 286 HG3 -0.17 0.11 0.04 -0.04 2.03 1.97 3kbiA1 PRO 286 HD2 -0.14 0.03 0.22 -0.04 3.68 3.75 3kbiA1 PRO 286 HD3 -0.11 0.22 0.23 -0.04 3.65 3.95 3kbiA1 MET 287 H -0.06 0.10 -0.25 -0.55 8.47 7.71 3kbiA1 MET 287 HA 0.25 0.06 0.41 -0.75 4.52 4.49 3kbiA1 MET 287 HB2 0.25 -0.03 0.08 -0.04 2.15 2.41 3kbiA1 MET 287 HB3 0.09 0.02 0.03 -0.04 2.03 2.12 3kbiA1 MET 287 HG2 0.11 0.06 -0.10 -0.04 2.63 2.65 3kbiA1 MET 287 HG3 0.18 -0.03 0.03 -0.04 2.56 2.69 3kbiA1 MET 287 HE3 0.11 -0.01 0.01 -0.04 2.10 2.16 3kbiA1 GLN 288 H 0.03 0.05 -0.21 -0.55 8.47 7.79 3kbiA1 GLN 288 HA 0.06 0.11 0.45 -0.75 4.36 4.23 3kbiA1 GLN 288 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 3kbiA1 GLN 288 HB3 0.03 0.10 0.15 -0.04 2.02 2.27 3kbiA1 GLN 288 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 3kbiA1 GLN 288 HG3 0.03 -0.18 0.03 -0.04 2.39 2.24 3kbiA1 GLN 288 HE21 0.01 0.08 -0.24 -0.04 6.97 6.78 3kbiA1 GLN 288 HE22 0.02 0.00 -0.13 -0.04 7.69 7.55 3kbiA1 LEU 289 H 0.04 0.16 -0.57 -0.55 8.37 7.45 3kbiA1 LEU 289 HA 0.17 0.20 0.62 -0.75 4.35 4.59 3kbiA1 LEU 289 HB2 -0.00 -0.01 -0.00 -0.04 1.64 1.58 3kbiA1 LEU 289 HB3 0.07 -0.10 0.03 -0.04 1.64 1.60 3kbiA1 LEU 289 HG -0.03 0.02 -0.27 -0.04 1.64 1.32 3kbiA1 LEU 289 HD13 -0.20 0.01 -0.20 -0.04 0.93 0.50 3kbiA1 LEU 289 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.60 3kbiA1 GLU 290 H 0.14 0.28 -0.40 -0.55 8.60 8.07 3kbiA1 GLU 290 HA 0.22 -0.10 0.47 -0.75 4.29 4.13 3kbiA1 GLU 290 HB2 0.18 0.12 0.07 -0.04 2.09 2.42 3kbiA1 GLU 290 HB3 0.29 -0.07 0.03 -0.04 1.99 2.20 3kbiA1 GLU 290 HG2 0.22 0.20 0.16 -0.04 2.34 2.87 3kbiA1 GLU 290 HG3 0.19 -0.03 0.07 -0.04 2.34 2.53 3kbiA1 LEU 291 H 0.18 0.04 0.22 -0.55 8.37 8.27 3kbiA1 LEU 291 HA -0.01 0.10 0.31 -0.75 4.35 4.00 3kbiA1 LEU 291 HB2 0.01 -0.07 0.09 -0.04 1.64 1.63 3kbiA1 LEU 291 HB3 -0.07 0.03 -0.07 -0.04 1.64 1.49 3kbiA1 LEU 291 HG 0.10 0.09 0.17 -0.04 1.64 1.96 3kbiA1 LEU 291 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 3kbiA1 LEU 291 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.69 3kbiA1 ARG 292 H -0.07 0.23 0.06 -0.55 8.46 8.13 3kbiA1 ARG 292 HA -0.08 0.10 0.61 -0.75 4.34 4.22 3kbiA1 ARG 292 HB2 -0.04 0.05 0.12 -0.04 1.90 1.98 3kbiA1 ARG 292 HB3 -0.03 -0.08 0.07 -0.04 1.80 1.71 3kbiA1 ARG 292 HG2 0.00 0.11 -0.00 -0.04 1.67 1.74 3kbiA1 ARG 292 HG3 -0.00 0.06 -0.10 -0.04 1.67 1.59 3kbiA1 ARG 292 HD2 0.00 -0.09 -0.01 -0.04 3.22 3.08 3kbiA1 ARG 292 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 3kbiA1 MET 293 H -0.50 0.40 -0.24 -0.55 8.47 7.59 3kbiA1 MET 293 HA -0.09 0.13 0.33 -0.75 4.52 4.14 3kbiA1 MET 293 HB2 -0.69 0.02 -0.02 -0.04 2.15 1.41 3kbiA1 MET 293 HB3 -0.68 -0.03 0.02 -0.04 2.03 1.30 3kbiA1 MET 293 HG2 0.08 0.06 -0.05 -0.04 2.63 2.68 3kbiA1 MET 293 HG3 0.30 -0.00 -0.18 -0.04 2.56 2.63 3kbiA1 MET 293 HE3 -0.08 -0.04 -0.11 -0.04 2.10 1.83 3kbiA1 VAL 294 H -0.31 0.13 -0.00 -0.55 8.24 7.50 3kbiA1 VAL 294 HA -0.33 0.11 0.37 -0.75 4.13 3.53 3kbiA1 VAL 294 HB -0.11 -0.04 0.08 -0.04 2.12 2.01 3kbiA1 VAL 294 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.73 3kbiA1 VAL 294 HG23 -0.30 0.01 0.05 -0.04 0.95 0.67 3kbiA1 GLN 295 H -0.05 0.06 -0.36 -0.55 8.47 7.57 3kbiA1 GLN 295 HA 0.01 0.09 0.40 -0.75 4.36 4.12 3kbiA1 GLN 295 HB2 -0.02 0.09 -0.04 -0.04 2.15 2.14 3kbiA1 GLN 295 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3kbiA1 GLN 295 HG2 -0.00 0.05 0.00 -0.04 2.40 2.41 3kbiA1 GLN 295 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 3kbiA1 GLN 295 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 3kbiA1 GLN 295 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 3kbiA1 SER 296 H 0.04 0.41 -0.66 -0.55 8.46 7.70 3kbiA1 SER 296 HA 0.02 0.13 0.76 -0.75 4.49 4.65 3kbiA1 SER 296 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 3kbiA1 SER 296 HB3 0.04 -0.09 0.10 -0.04 3.93 3.94 3kbiA1 LYS 297 H 0.13 0.36 -0.31 -0.55 8.42 8.05 3kbiA1 LYS 297 HA 0.07 0.06 0.33 -0.75 4.32 4.02 3kbiA1 LYS 297 HB2 0.32 0.11 0.14 -0.04 1.87 2.39 3kbiA1 LYS 297 HB3 0.11 -0.04 0.09 -0.04 1.79 1.91 3kbiA1 LYS 297 HG2 0.04 0.00 -0.27 -0.04 1.46 1.19 3kbiA1 LYS 297 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 3kbiA1 LYS 297 HD2 0.07 0.03 -0.03 -0.04 1.69 1.73 3kbiA1 LYS 297 HD3 0.24 -0.01 0.01 -0.04 1.68 1.88 3kbiA1 LYS 297 HE2 0.11 0.02 0.01 -0.04 2.99 3.09 3kbiA1 LYS 297 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 3kbiA1 ARG 298 H 0.04 0.15 -0.20 -0.55 8.46 7.88 3kbiA1 ARG 298 HA 0.02 0.10 0.39 -0.75 4.34 4.10 3kbiA1 ARG 298 HB2 -0.01 0.01 -0.01 -0.04 1.90 1.85 3kbiA1 ARG 298 HB3 -0.00 0.05 0.02 -0.04 1.80 1.82 3kbiA1 ARG 298 HG2 0.03 -0.08 0.03 -0.04 1.67 1.60 3kbiA1 ARG 298 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 3kbiA1 ARG 298 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 3kbiA1 ARG 298 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3kbiA1 ASP 299 H 0.01 0.12 -0.32 -0.55 8.40 7.66 3kbiA1 ASP 299 HA -0.05 0.08 0.31 -0.75 4.63 4.21 3kbiA1 ASP 299 HB2 0.04 0.13 0.07 -0.04 2.71 2.90 3kbiA1 ASP 299 HB3 0.06 -0.02 0.02 -0.04 2.70 2.73 3kbiA1 ILE 300 H 0.05 0.38 -0.29 -0.55 8.25 7.84 3kbiA1 ILE 300 HA 0.15 0.02 0.43 -0.75 4.18 4.02 3kbiA1 ILE 300 HB -0.02 0.12 0.10 -0.04 1.89 2.05 3kbiA1 ILE 300 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.39 3kbiA1 ILE 300 HG13 0.06 0.03 -0.07 -0.04 1.21 1.19 3kbiA1 ILE 300 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.68 3kbiA1 ILE 300 HD13 0.02 -0.05 -0.17 -0.04 0.88 0.63 3kbiA1 GLU 301 H 0.05 0.37 -0.12 -0.55 8.60 8.35 3kbiA1 GLU 301 HA 0.10 0.06 0.32 -0.75 4.29 4.01 3kbiA1 GLU 301 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 3kbiA1 GLU 301 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 3kbiA1 GLU 301 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 3kbiA1 GLU 301 HG3 0.00 0.38 0.08 -0.04 2.34 2.77 3kbiA1 ASP 302 H 0.08 0.41 -0.33 -0.55 8.40 8.01 3kbiA1 ASP 302 HA 0.11 0.15 0.58 -0.75 4.63 4.72 3kbiA1 ASP 302 HB2 0.07 0.03 -0.21 -0.04 2.71 2.56 3kbiA1 ASP 302 HB3 0.03 -0.06 0.08 -0.04 2.70 2.71 3kbiA1 PRO 303 HA 0.02 -0.05 0.55 -0.51 4.44 4.45 3kbiA1 PRO 303 HB2 0.06 -0.09 -0.17 -0.04 2.28 2.04 3kbiA1 PRO 303 HB3 0.12 0.19 0.07 -0.04 2.02 2.36 3kbiA1 PRO 303 HG2 -0.29 -0.11 0.08 -0.04 2.03 1.67 3kbiA1 PRO 303 HG3 -0.28 0.05 0.04 -0.04 2.03 1.80 3kbiA1 PRO 303 HD2 -0.11 0.06 0.04 -0.04 3.68 3.63 3kbiA1 PRO 303 HD3 0.21 0.35 -0.16 -0.04 3.65 4.00 3kbiA1 GLU 304 H -0.05 0.10 0.16 -0.55 8.60 8.27 3kbiA1 GLU 304 HA 0.01 0.04 0.47 -0.75 4.29 4.05 3kbiA1 GLU 304 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 3kbiA1 GLU 304 HB3 0.04 -0.05 0.13 -0.04 1.99 2.08 3kbiA1 GLU 304 HG2 0.09 0.04 -0.36 -0.04 2.34 2.07 3kbiA1 GLU 304 HG3 0.02 0.00 -0.03 -0.04 2.34 2.30 3kbiA1 ILE 305 H -0.02 0.12 0.16 -0.55 8.25 7.96 3kbiA1 ILE 305 HA -0.05 0.05 0.41 -0.75 4.18 3.84 3kbiA1 ILE 305 HB -0.05 -0.03 0.12 -0.04 1.89 1.90 3kbiA1 ILE 305 HG12 -0.08 0.02 0.13 -0.04 1.49 1.53 3kbiA1 ILE 305 HG13 -0.10 -0.03 0.03 -0.04 1.21 1.07 3kbiA1 ILE 305 HG23 -0.08 -0.04 -0.07 -0.04 0.93 0.71 3kbiA1 ILE 305 HD13 -0.18 0.02 -0.11 -0.04 0.88 0.57 3kbiA1 VAL 306 H -0.08 0.14 0.21 -0.55 8.24 7.96 3kbiA1 VAL 306 HA -0.05 0.22 0.92 -0.75 4.13 4.47 3kbiA1 VAL 306 HB -0.19 -0.04 0.16 -0.04 2.12 2.02 3kbiA1 VAL 306 HG13 0.07 0.10 -0.20 -0.04 0.97 0.90 3kbiA1 VAL 306 HG23 -0.42 -0.01 -0.04 -0.04 0.95 0.44 3kbiA1 VAL 307 H -0.07 0.19 0.04 -0.55 8.24 7.85 3kbiA1 VAL 307 HA -0.05 0.15 0.71 -0.75 4.13 4.19 3kbiA1 VAL 307 HB -0.03 0.02 -0.07 -0.04 2.12 2.01 3kbiA1 VAL 307 HG13 -0.10 -0.00 -0.21 -0.04 0.97 0.62 3kbiA1 VAL 307 HG23 -0.05 -0.04 -0.04 -0.04 0.95 0.77 3kbiA1 GLN 308 H -0.02 0.20 0.13 -0.55 8.47 8.23 3kbiA1 GLN 308 HA -0.03 0.16 0.95 -0.75 4.36 4.69 3kbiA1 GLN 308 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.15 3kbiA1 GLN 308 HB3 -0.02 0.09 -0.03 -0.04 2.02 2.02 3kbiA1 GLN 308 HG2 -0.03 -0.04 -0.18 -0.04 2.40 2.11 3kbiA1 GLN 308 HG3 -0.02 0.01 -0.05 -0.04 2.39 2.29 3kbiA1 GLN 308 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 3kbiA1 GLN 308 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 3kbiA1 ALA 309 H -0.03 0.15 0.14 -0.55 8.40 8.12 3kbiA1 ALA 309 HA 0.00 0.26 0.79 -0.75 4.34 4.64 3kbiA1 ALA 309 HB3 -0.00 -0.02 -0.02 -0.04 1.41 1.32 3kbiA1 THR 310 H 0.00 0.62 0.39 -0.55 8.28 8.74 3kbiA1 THR 310 HA -0.01 0.17 0.98 -0.75 4.39 4.78 3kbiA1 THR 310 HB -0.00 0.06 -0.02 -0.04 4.32 4.31 3kbiA1 THR 310 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 3kbiA1 VAL 311 H -0.00 0.16 0.16 -0.55 8.24 8.01 3kbiA1 VAL 311 HA 0.01 0.20 0.81 -0.75 4.13 4.40 3kbiA1 VAL 311 HB 0.00 -0.03 0.19 -0.04 2.12 2.23 3kbiA1 VAL 311 HG13 0.01 0.04 0.01 -0.04 0.97 0.98 3kbiA1 VAL 311 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 3kbiA1 LEU 312 H 0.01 0.59 0.15 -0.55 8.37 8.57 3kbiA1 LEU 312 HA 0.00 0.13 0.38 -0.75 4.35 4.11 3kbiA1 LEU 312 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 3kbiA1 LEU 312 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 3kbiA1 LEU 312 HG 0.01 0.04 -0.27 -0.04 1.64 1.39 3kbiA1 LEU 312 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3kbiA1 LEU 312 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.66