============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 2 1.000 14.811 52.675 6.070 -99.200 -91.000 PHE 4 1.000 4.845 49.998 13.882 -99.200 -91.000 TYR 7 0.840 8.526 44.395 14.212 -99.200 -91.000 HIS 32 0.900 -12.131 22.638 22.984 -99.200 -91.000 TYR 37 0.840 -17.737 34.103 16.579 -99.200 -91.000 HIS 76 0.900 -7.169 42.374 23.654 -99.200 -91.000 HIS 82 0.900 -15.672 35.982 30.738 -99.200 -91.000 HIS 101 0.900 -23.210 38.178 24.206 -99.200 -91.000 PHE 104 1.000 -19.825 30.119 19.138 -99.200 -91.000 PHE 119 1.000 -4.540 25.963 25.769 -99.200 -91.000 PHE 121 1.000 -2.603 32.252 34.493 -99.200 -91.000 HIS 123 0.900 0.457 27.487 24.392 -99.200 -91.000 HIS 172 0.900 -12.901 56.468 39.492 -99.200 -91.000 PHE 175 1.000 -7.719 51.656 39.982 -99.200 -91.000 HIS 177 0.900 -8.585 55.820 30.272 -99.200 -91.000 HIS 178 0.900 -1.565 50.991 35.608 -99.200 -91.000 HIS 179 0.900 -5.463 49.377 38.074 -99.200 -91.000 PHE 209 1.000 7.739 50.815 24.915 -99.200 -91.000 PHE 217 1.000 -5.451 52.525 22.141 -99.200 -91.000 TYR 232 0.840 -6.783 60.832 29.794 -99.200 -91.000 PHE 244 1.000 -0.828 62.562 30.833 -99.200 -91.000 HIS 258 0.900 21.440 54.402 28.454 -99.200 -91.000 PHE 259 1.000 16.360 48.026 26.817 -99.200 -91.000 HIS 260 0.900 22.693 45.478 21.131 -99.200 -91.000 HIS 262 0.900 21.475 48.393 15.620 -99.200 -91.000 TYR 273 0.840 -0.088 52.745 14.322 -99.200 -91.000 TYR 276 0.840 3.621 61.607 16.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kroA1 MET 1 HA -0.15 -0.05 0.13 -0.75 4.52 3.70 3kroA1 MET 1 HB2 0.01 0.00 -0.02 -0.04 2.15 2.10 3kroA1 MET 1 HB3 -0.06 0.01 -0.08 -0.04 2.03 1.86 3kroA1 MET 1 HG2 0.03 -0.08 -0.20 -0.04 2.63 2.34 3kroA1 MET 1 HG3 0.09 0.09 -0.71 -0.04 2.56 1.99 3kroA1 MET 1 HE3 -0.02 0.03 -0.10 -0.04 2.10 1.97 3kroA1 PHE 2 H 0.15 0.11 0.06 -0.55 8.34 8.11 3kroA1 PHE 2 HA 0.05 0.15 0.78 -0.75 4.62 4.84 3kroA1 PHE 2 HB2 0.04 0.01 0.10 -0.04 3.15 3.26 3kroA1 PHE 2 HB3 0.04 -0.02 0.04 -0.04 3.06 3.08 3kroA1 PHE 2 HD2 0.03 -0.01 0.03 -0.04 7.28 7.29 3kroA1 PHE 2 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 3kroA1 PHE 2 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 3kroA1 ASP 3 H 0.20 0.16 0.14 -0.55 8.40 8.35 3kroA1 ASP 3 HA 0.13 -0.04 0.40 -0.75 4.63 4.37 3kroA1 ASP 3 HB2 0.12 0.04 -0.06 -0.04 2.71 2.76 3kroA1 ASP 3 HB3 0.12 0.18 -0.06 -0.04 2.70 2.90 3kroA1 PHE 4 H 0.24 0.20 -0.04 -0.55 8.34 8.19 3kroA1 PHE 4 HA 0.01 0.16 0.39 -0.75 4.62 4.42 3kroA1 PHE 4 HB2 -0.02 0.14 -0.01 -0.04 3.15 3.21 3kroA1 PHE 4 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 3kroA1 PHE 4 HD2 -0.11 -0.00 -0.06 -0.04 7.28 7.06 3kroA1 PHE 4 HE2 -0.43 0.06 -0.04 -0.04 7.38 6.92 3kroA1 PHE 4 HZ -0.12 0.00 -0.04 -0.04 7.32 7.12 3kroA1 ASP 5 H 0.06 0.09 -0.08 -0.55 8.40 7.92 3kroA1 ASP 5 HA -0.34 0.12 0.40 -0.75 4.63 4.06 3kroA1 ASP 5 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 3kroA1 ASP 5 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.66 3kroA1 GLY 6 H 0.00 0.06 -0.29 -0.55 8.43 7.65 3kroA1 GLY 6 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 3kroA1 GLY 6 HA3 0.01 0.09 0.26 -0.51 4.01 3.85 3kroA1 TYR 7 H 0.08 0.40 -0.29 -0.55 8.29 7.93 3kroA1 TYR 7 HA -0.06 0.01 0.38 -0.75 4.56 4.13 3kroA1 TYR 7 HB2 -0.00 0.06 0.12 -0.04 3.06 3.21 3kroA1 TYR 7 HB3 -0.11 0.14 0.22 -0.04 2.98 3.19 3kroA1 TYR 7 HD2 -0.09 0.04 -0.16 -0.04 7.15 6.90 3kroA1 TYR 7 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 3kroA1 MET 8 H -0.21 0.51 -0.09 -0.55 8.47 8.13 3kroA1 MET 8 HA -0.13 0.02 0.43 -0.75 4.52 4.08 3kroA1 MET 8 HB2 -0.38 0.06 0.16 -0.04 2.15 1.95 3kroA1 MET 8 HB3 -0.24 0.01 0.05 -0.04 2.03 1.80 3kroA1 MET 8 HG2 -1.05 0.19 0.09 -0.04 2.63 1.81 3kroA1 MET 8 HG3 -1.06 -0.04 -0.01 -0.04 2.56 1.40 3kroA1 MET 8 HE3 -0.05 0.01 -0.02 -0.04 2.10 1.99 3kroA1 LEU 9 H -0.15 0.57 -0.15 -0.55 8.37 8.09 3kroA1 LEU 9 HA -0.10 0.04 0.42 -0.75 4.35 3.95 3kroA1 LEU 9 HB2 -0.09 0.04 0.10 -0.04 1.64 1.65 3kroA1 LEU 9 HB3 -0.08 0.07 0.12 -0.04 1.64 1.71 3kroA1 LEU 9 HG -0.06 -0.04 -0.05 -0.04 1.64 1.45 3kroA1 LEU 9 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.84 3kroA1 LEU 9 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 3kroA1 ARG 10 H -0.15 0.56 -0.14 -0.55 8.46 8.18 3kroA1 ARG 10 HA -0.10 0.02 0.49 -0.75 4.34 4.00 3kroA1 ARG 10 HB2 -0.21 0.14 0.17 -0.04 1.90 1.96 3kroA1 ARG 10 HB3 -0.15 -0.05 -0.05 -0.04 1.80 1.51 3kroA1 ARG 10 HG2 -0.07 -0.04 0.04 -0.04 1.67 1.56 3kroA1 ARG 10 HG3 -0.07 0.06 0.03 -0.04 1.67 1.65 3kroA1 ARG 10 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 3kroA1 ARG 10 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 3kroA1 LYS 11 H -0.29 0.54 -0.09 -0.55 8.42 8.04 3kroA1 LYS 11 HA -0.16 -0.02 0.49 -0.75 4.32 3.88 3kroA1 LYS 11 HB2 -0.21 0.13 0.19 -0.04 1.87 1.95 3kroA1 LYS 11 HB3 -0.13 -0.07 0.03 -0.04 1.79 1.58 3kroA1 LYS 11 HG2 -0.60 0.05 0.08 -0.04 1.46 0.95 3kroA1 LYS 11 HG3 -0.50 -0.01 0.02 -0.04 1.46 0.92 3kroA1 LYS 11 HD2 -0.12 -0.02 0.00 -0.04 1.69 1.51 3kroA1 LYS 11 HD3 -0.14 -0.04 0.04 -0.04 1.68 1.49 3kroA1 LYS 11 HE2 -0.12 -0.05 -0.03 -0.04 2.99 2.75 3kroA1 LYS 11 HE3 -0.25 -0.00 -0.05 -0.04 2.99 2.64 3kroA1 ALA 12 H -0.12 0.68 -0.10 -0.55 8.40 8.32 3kroA1 ALA 12 HA -0.06 -0.03 0.34 -0.75 4.34 3.83 3kroA1 ALA 12 HB3 -0.07 0.05 0.07 -0.04 1.41 1.42 3kroA1 LYS 13 H -0.08 0.50 -0.29 -0.55 8.42 7.99 3kroA1 LYS 13 HA -0.04 0.02 0.46 -0.75 4.32 4.01 3kroA1 LYS 13 HB2 -0.06 0.15 0.18 -0.04 1.87 2.11 3kroA1 LYS 13 HB3 -0.06 0.07 0.16 -0.04 1.79 1.92 3kroA1 LYS 13 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 3kroA1 LYS 13 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 3kroA1 LYS 13 HD2 -0.04 0.01 -0.13 -0.04 1.69 1.49 3kroA1 LYS 13 HD3 -0.03 -0.05 -0.31 -0.04 1.68 1.25 3kroA1 LYS 13 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3kroA1 LYS 13 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.90 3kroA1 SER 14 H -0.07 0.56 -0.01 -0.55 8.46 8.39 3kroA1 SER 14 HA -0.03 0.01 0.44 -0.75 4.49 4.15 3kroA1 SER 14 HB2 -0.06 0.10 0.11 -0.04 3.95 4.06 3kroA1 SER 14 HB3 -0.04 -0.06 -0.05 -0.04 3.93 3.75 3kroA1 VAL 15 H -0.05 0.59 -0.18 -0.55 8.24 8.05 3kroA1 VAL 15 HA -0.02 0.00 0.51 -0.75 4.13 3.87 3kroA1 VAL 15 HB -0.04 0.11 0.14 -0.04 2.12 2.29 3kroA1 VAL 15 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.75 3kroA1 VAL 15 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 3kroA1 ASN 16 H -0.03 0.88 -0.03 -0.55 8.53 8.81 3kroA1 ASN 16 HA -0.02 -0.01 0.45 -0.75 4.76 4.43 3kroA1 ASN 16 HB2 -0.03 0.10 0.23 -0.04 2.88 3.15 3kroA1 ASN 16 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.74 3kroA1 ASN 16 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.87 3kroA1 ASN 16 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.57 3kroA1 LYS 17 H -0.02 0.52 -0.27 -0.55 8.42 8.10 3kroA1 LYS 17 HA -0.01 0.01 0.38 -0.75 4.32 3.94 3kroA1 LYS 17 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 3kroA1 LYS 17 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 3kroA1 LYS 17 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.34 3kroA1 LYS 17 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 3kroA1 LYS 17 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3kroA1 LYS 17 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 3kroA1 LYS 17 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 3kroA1 LYS 17 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 3kroA1 ALA 18 H -0.00 0.48 -0.15 -0.55 8.40 8.18 3kroA1 ALA 18 HA 0.02 0.01 0.39 -0.75 4.34 4.00 3kroA1 ALA 18 HB3 0.03 0.00 0.08 -0.04 1.41 1.47 3kroA1 LEU 19 H -0.00 0.71 -0.13 -0.55 8.37 8.40 3kroA1 LEU 19 HA -0.00 -0.02 0.39 -0.75 4.35 3.96 3kroA1 LEU 19 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 3kroA1 LEU 19 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.48 3kroA1 LEU 19 HG -0.00 0.15 -0.01 -0.04 1.64 1.74 3kroA1 LEU 19 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 3kroA1 LEU 19 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 3kroA1 GLU 20 H -0.00 0.56 -0.09 -0.55 8.60 8.52 3kroA1 GLU 20 HA -0.01 0.03 0.32 -0.75 4.29 3.87 3kroA1 GLU 20 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 3kroA1 GLU 20 HB3 -0.00 0.15 0.17 -0.04 1.99 2.27 3kroA1 GLU 20 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 3kroA1 GLU 20 HG3 -0.00 0.01 -0.35 -0.04 2.34 1.96 3kroA1 ALA 21 H 0.00 0.46 -0.26 -0.55 8.40 8.06 3kroA1 ALA 21 HA 0.00 0.02 0.47 -0.75 4.34 4.08 3kroA1 ALA 21 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 3kroA1 ALA 22 H 0.00 0.54 -0.22 -0.55 8.40 8.17 3kroA1 ALA 22 HA 0.05 0.03 0.53 -0.75 4.34 4.20 3kroA1 ALA 22 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.28 3kroA1 VAL 23 H -0.02 0.49 -0.32 -0.55 8.24 7.83 3kroA1 VAL 23 HA -0.20 0.12 0.89 -0.75 4.13 4.19 3kroA1 VAL 23 HB -0.04 0.02 0.08 -0.04 2.12 2.14 3kroA1 VAL 23 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.68 3kroA1 VAL 23 HG23 -0.08 -0.02 -0.18 -0.04 0.95 0.64 3kroA1 GLN 24 H -0.08 0.14 -0.11 -0.55 8.47 7.87 3kroA1 GLN 24 HA -0.03 0.14 0.56 -0.75 4.36 4.28 3kroA1 GLN 24 HB2 -0.08 -0.05 -0.03 -0.04 2.15 1.95 3kroA1 GLN 24 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 3kroA1 GLN 24 HG2 -0.02 0.20 -0.10 -0.04 2.40 2.43 3kroA1 GLN 24 HG3 -0.03 -0.06 -0.00 -0.04 2.39 2.26 3kroA1 GLN 24 HE21 -0.01 -0.16 -0.07 -0.04 6.97 6.69 3kroA1 GLN 24 HE22 -0.01 0.59 0.06 -0.04 7.69 8.29 3kroA1 MET 25 H -0.03 0.11 0.11 -0.55 8.47 8.11 3kroA1 MET 25 HA -0.02 0.05 0.48 -0.75 4.52 4.28 3kroA1 MET 25 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 3kroA1 MET 25 HB3 -0.02 -0.05 -0.04 -0.04 2.03 1.87 3kroA1 MET 25 HG2 0.01 0.06 0.01 -0.04 2.63 2.67 3kroA1 MET 25 HG3 0.01 -0.02 0.00 -0.04 2.56 2.52 3kroA1 MET 25 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.07 3kroA1 LYS 26 H -0.26 0.28 0.15 -0.55 8.42 8.03 3kroA1 LYS 26 HA -0.15 0.04 0.32 -0.75 4.32 3.77 3kroA1 LYS 26 HB2 -0.23 -0.09 0.08 -0.04 1.87 1.59 3kroA1 LYS 26 HB3 -0.24 0.15 -0.11 -0.04 1.79 1.54 3kroA1 LYS 26 HG2 -0.92 0.12 -0.25 -0.04 1.46 0.37 3kroA1 LYS 26 HG3 -1.23 0.04 -0.40 -0.04 1.46 -0.18 3kroA1 LYS 26 HD2 -0.22 -0.01 -0.08 -0.04 1.69 1.34 3kroA1 LYS 26 HD3 -0.19 -0.04 -0.05 -0.04 1.68 1.36 3kroA1 LYS 26 HE2 -0.10 -0.03 -0.05 -0.04 2.99 2.77 3kroA1 LYS 26 HE3 -0.18 0.01 -0.13 -0.04 2.99 2.65 3kroA1 GLU 27 H -0.11 0.15 0.08 -0.55 8.60 8.17 3kroA1 GLU 27 HA 0.00 -0.22 0.40 -0.75 4.29 3.72 3kroA1 GLU 27 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 3kroA1 GLU 27 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 3kroA1 GLU 27 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.29 3kroA1 GLU 27 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 3kroA1 PRO 28 HA 0.04 -0.01 0.43 -0.51 4.44 4.39 3kroA1 PRO 28 HB2 0.03 -0.13 0.14 -0.04 2.28 2.28 3kroA1 PRO 28 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 3kroA1 PRO 28 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 3kroA1 PRO 28 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 3kroA1 PRO 28 HD2 0.17 0.06 0.29 -0.04 3.68 4.15 3kroA1 PRO 28 HD3 0.10 0.22 0.31 -0.04 3.65 4.24 3kroA1 LEU 29 H 0.03 0.13 0.14 -0.55 8.37 8.13 3kroA1 LEU 29 HA 0.06 0.25 0.43 -0.75 4.35 4.34 3kroA1 LEU 29 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 3kroA1 LEU 29 HB3 0.03 0.07 0.01 -0.04 1.64 1.71 3kroA1 LEU 29 HG 0.00 -0.10 -0.04 -0.04 1.64 1.46 3kroA1 LEU 29 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 3kroA1 LEU 29 HD23 -0.02 0.05 -0.20 -0.04 0.89 0.68 3kroA1 LYS 30 H 0.03 0.07 -0.11 -0.55 8.42 7.86 3kroA1 LYS 30 HA 0.03 0.12 0.34 -0.75 4.32 4.05 3kroA1 LYS 30 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 3kroA1 LYS 30 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 3kroA1 LYS 30 HG2 0.08 0.04 0.02 -0.04 1.46 1.56 3kroA1 LYS 30 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 3kroA1 LYS 30 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 3kroA1 LYS 30 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 3kroA1 LYS 30 HE2 0.15 -0.07 0.03 -0.04 2.99 3.06 3kroA1 LYS 30 HE3 0.21 0.03 0.04 -0.04 2.99 3.24 3kroA1 ILE 31 H -0.03 0.12 -0.27 -0.55 8.25 7.52 3kroA1 ILE 31 HA -0.16 0.03 0.41 -0.75 4.18 3.70 3kroA1 ILE 31 HB -0.14 0.21 0.15 -0.04 1.89 2.07 3kroA1 ILE 31 HG12 -0.04 -0.12 0.03 -0.04 1.49 1.32 3kroA1 ILE 31 HG13 -0.06 0.05 0.03 -0.04 1.21 1.19 3kroA1 ILE 31 HG23 -0.29 0.01 -0.13 -0.04 0.93 0.48 3kroA1 ILE 31 HD13 -0.06 -0.00 -0.05 -0.04 0.88 0.73 3kroA1 HIS 32 H 0.01 0.44 -0.10 -0.55 8.41 8.22 3kroA1 HIS 32 HA -0.12 0.05 0.36 -0.75 4.63 4.16 3kroA1 HIS 32 HB2 -0.07 0.01 0.17 -0.04 3.26 3.33 3kroA1 HIS 32 HB3 -0.09 0.09 -0.00 -0.04 3.20 3.15 3kroA1 HIS 32 HD2 -0.18 0.07 -0.05 -0.04 6.97 6.76 3kroA1 HIS 32 HE1 -0.07 0.02 -0.17 -0.04 7.75 7.49 3kroA1 GLU 33 H -0.03 0.71 -0.06 -0.55 8.60 8.67 3kroA1 GLU 33 HA 0.01 0.04 0.45 -0.75 4.29 4.03 3kroA1 GLU 33 HB2 0.04 0.12 0.11 -0.04 2.09 2.31 3kroA1 GLU 33 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 3kroA1 GLU 33 HG2 0.23 -0.00 -0.04 -0.04 2.34 2.49 3kroA1 GLU 33 HG3 0.11 -0.02 0.03 -0.04 2.34 2.42 3kroA1 SER 34 H -0.48 0.47 -0.29 -0.55 8.46 7.61 3kroA1 SER 34 HA -1.20 0.00 0.34 -0.75 4.49 2.88 3kroA1 SER 34 HB2 -1.17 -0.03 0.03 -0.04 3.95 2.74 3kroA1 SER 34 HB3 -0.43 0.16 0.15 -0.04 3.93 3.78 3kroA1 MET 35 H -0.22 0.52 -0.08 -0.55 8.47 8.14 3kroA1 MET 35 HA -0.09 -0.01 0.36 -0.75 4.52 4.02 3kroA1 MET 35 HB2 -0.13 0.13 0.13 -0.04 2.15 2.24 3kroA1 MET 35 HB3 -0.10 -0.02 -0.03 -0.04 2.03 1.84 3kroA1 MET 35 HG2 -0.14 0.05 0.06 -0.04 2.63 2.56 3kroA1 MET 35 HG3 -0.22 0.12 0.10 -0.04 2.56 2.52 3kroA1 MET 35 HE3 -0.20 -0.00 -0.16 -0.04 2.10 1.69 3kroA1 ARG 36 H -0.04 0.54 -0.21 -0.55 8.46 8.19 3kroA1 ARG 36 HA -0.01 -0.00 0.33 -0.75 4.34 3.91 3kroA1 ARG 36 HB2 0.03 0.07 0.09 -0.04 1.90 2.04 3kroA1 ARG 36 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.70 3kroA1 ARG 36 HG2 -0.01 0.08 0.02 -0.04 1.67 1.73 3kroA1 ARG 36 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 3kroA1 ARG 36 HD2 -0.00 0.01 -0.21 -0.04 3.22 2.98 3kroA1 ARG 36 HD3 0.02 -0.06 -0.13 -0.04 3.22 3.01 3kroA1 TYR 37 H 0.12 0.52 -0.22 -0.55 8.29 8.16 3kroA1 TYR 37 HA 0.07 0.00 0.30 -0.75 4.56 4.18 3kroA1 TYR 37 HB2 0.21 0.09 0.08 -0.04 3.06 3.40 3kroA1 TYR 37 HB3 0.06 0.07 0.14 -0.04 2.98 3.22 3kroA1 TYR 37 HD2 0.18 -0.04 -0.10 -0.04 7.15 7.16 3kroA1 TYR 37 HE2 0.04 0.02 -0.16 -0.04 6.85 6.71 3kroA1 SER 38 H 0.14 0.37 -0.16 -0.55 8.46 8.26 3kroA1 SER 38 HA -0.06 0.15 0.69 -0.75 4.49 4.51 3kroA1 SER 38 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 3kroA1 SER 38 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 3kroA1 LEU 39 H -0.00 0.53 0.00 -0.55 8.37 8.36 3kroA1 LEU 39 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 3kroA1 LEU 39 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 3kroA1 LEU 39 HB3 -0.01 0.02 0.01 -0.04 1.64 1.63 3kroA1 LEU 39 HG -0.00 -0.04 -0.15 -0.04 1.64 1.40 3kroA1 LEU 39 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3kroA1 LEU 39 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 3kroA1 LEU 40 H -0.02 0.74 -0.15 -0.55 8.37 8.40 3kroA1 LEU 40 HA -0.02 0.17 0.97 -0.75 4.35 4.72 3kroA1 LEU 40 HB2 -0.01 0.13 0.06 -0.04 1.64 1.78 3kroA1 LEU 40 HB3 -0.02 -0.07 0.16 -0.04 1.64 1.68 3kroA1 LEU 40 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 3kroA1 LEU 40 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 3kroA1 LEU 40 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 3kroA1 ALA 41 H -0.06 0.28 -0.52 -0.55 8.40 7.55 3kroA1 ALA 41 HA -0.09 0.04 0.42 -0.75 4.34 3.95 3kroA1 ALA 41 HB3 -0.14 0.08 0.15 -0.04 1.41 1.45 3kroA1 GLY 42 H -0.03 0.06 -0.51 -0.55 8.43 7.41 3kroA1 GLY 42 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 3kroA1 GLY 42 HA3 -0.02 0.15 0.61 -0.51 4.01 4.24 3kroA1 GLY 43 H -0.02 0.44 0.25 -0.55 8.43 8.56 3kroA1 GLY 43 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 3kroA1 GLY 43 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 3kroA1 LYS 44 H -0.00 0.16 0.14 -0.55 8.42 8.17 3kroA1 LYS 44 HA -0.04 0.18 0.40 -0.75 4.32 4.11 3kroA1 LYS 44 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.81 3kroA1 LYS 44 HB3 -0.04 0.04 0.03 -0.04 1.79 1.78 3kroA1 LYS 44 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 3kroA1 LYS 44 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 3kroA1 LYS 44 HD2 0.09 0.01 0.01 -0.04 1.69 1.76 3kroA1 LYS 44 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3kroA1 LYS 44 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 3kroA1 LYS 44 HE3 0.09 0.01 -0.00 -0.04 2.99 3.05 3kroA1 ARG 45 H -0.03 0.07 -0.20 -0.55 8.46 7.74 3kroA1 ARG 45 HA -0.05 0.04 0.26 -0.75 4.34 3.84 3kroA1 ARG 45 HB2 -0.05 0.23 -0.05 -0.04 1.90 1.98 3kroA1 ARG 45 HB3 -0.04 -0.06 0.15 -0.04 1.80 1.80 3kroA1 ARG 45 HG2 -0.03 0.13 -0.27 -0.04 1.67 1.46 3kroA1 ARG 45 HG3 -0.04 0.05 -0.01 -0.04 1.67 1.64 3kroA1 ARG 45 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3kroA1 ARG 45 HD3 -0.01 -0.08 -0.07 -0.04 3.22 3.02 3kroA1 VAL 46 H -0.08 0.04 -0.22 -0.55 8.24 7.43 3kroA1 VAL 46 HA -0.03 0.13 0.36 -0.75 4.13 3.84 3kroA1 VAL 46 HB -0.13 -0.01 0.03 -0.04 2.12 1.96 3kroA1 VAL 46 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 3kroA1 VAL 46 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 3kroA1 ARG 47 H -0.15 0.08 -0.16 -0.55 8.46 7.67 3kroA1 ARG 47 HA -0.08 0.07 0.40 -0.75 4.34 3.97 3kroA1 ARG 47 HB2 -0.15 0.02 -0.02 -0.04 1.90 1.70 3kroA1 ARG 47 HB3 -0.10 0.04 -0.08 -0.04 1.80 1.61 3kroA1 ARG 47 HG2 -0.15 0.04 -0.09 -0.04 1.67 1.43 3kroA1 ARG 47 HG3 -0.24 -0.10 -0.03 -0.04 1.67 1.26 3kroA1 ARG 47 HD2 -0.57 -0.02 -0.01 -0.04 3.22 2.57 3kroA1 ARG 47 HD3 -0.16 0.08 -0.04 -0.04 3.22 3.05 3kroA1 PRO 48 HA -0.03 0.04 0.48 -0.51 4.44 4.41 3kroA1 PRO 48 HB2 -0.04 0.13 0.03 -0.04 2.28 2.36 3kroA1 PRO 48 HB3 -0.03 0.00 -0.03 -0.04 2.02 1.92 3kroA1 PRO 48 HG2 -0.03 0.03 0.02 -0.04 2.03 2.00 3kroA1 PRO 48 HG3 -0.03 0.31 0.07 -0.04 2.03 2.33 3kroA1 PRO 48 HD2 -0.07 -0.02 -0.30 -0.04 3.68 3.26 3kroA1 PRO 48 HD3 -0.08 0.03 -0.01 -0.04 3.65 3.55 3kroA1 MET 49 H -0.03 0.50 -0.27 -0.55 8.47 8.13 3kroA1 MET 49 HA -0.01 -0.03 0.33 -0.75 4.52 4.06 3kroA1 MET 49 HB2 -0.02 0.04 0.08 -0.04 2.15 2.22 3kroA1 MET 49 HB3 0.01 0.08 0.17 -0.04 2.03 2.26 3kroA1 MET 49 HG2 0.18 -0.09 -0.03 -0.04 2.63 2.66 3kroA1 MET 49 HG3 0.16 -0.01 -0.02 -0.04 2.56 2.65 3kroA1 MET 49 HE3 0.18 -0.00 -0.17 -0.04 2.10 2.07 3kroA1 LEU 50 H 0.00 0.67 -0.11 -0.55 8.37 8.39 3kroA1 LEU 50 HA 0.05 -0.02 0.32 -0.75 4.35 3.94 3kroA1 LEU 50 HB2 -0.01 0.14 0.17 -0.04 1.64 1.89 3kroA1 LEU 50 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.53 3kroA1 LEU 50 HG 0.04 0.06 0.02 -0.04 1.64 1.72 3kroA1 LEU 50 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.78 3kroA1 LEU 50 HD23 0.17 -0.01 -0.02 -0.04 0.89 0.98 3kroA1 CYS 51 H -0.02 0.48 -0.27 -0.55 8.50 8.15 3kroA1 CYS 51 HA -0.02 0.17 0.35 -0.75 4.58 4.33 3kroA1 CYS 51 HB2 -0.03 -0.01 0.10 -0.04 2.97 2.99 3kroA1 CYS 51 HB3 -0.03 0.08 0.18 -0.04 2.97 3.17 3kroA1 ILE 52 H -0.01 0.62 -0.01 -0.55 8.25 8.30 3kroA1 ILE 52 HA -0.02 -0.00 0.31 -0.75 4.18 3.71 3kroA1 ILE 52 HB -0.01 0.07 0.14 -0.04 1.89 2.05 3kroA1 ILE 52 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 3kroA1 ILE 52 HG13 -0.02 0.13 0.06 -0.04 1.21 1.34 3kroA1 ILE 52 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3kroA1 ILE 52 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 3kroA1 ALA 53 H 0.03 0.81 -0.02 -0.55 8.40 8.67 3kroA1 ALA 53 HA 0.06 -0.02 0.34 -0.75 4.34 3.96 3kroA1 ALA 53 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 3kroA1 ALA 54 H -0.03 0.60 -0.31 -0.55 8.40 8.11 3kroA1 ALA 54 HA -0.14 -0.01 0.42 -0.75 4.34 3.85 3kroA1 ALA 54 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.44 3kroA1 CYS 55 H -0.03 0.63 -0.16 -0.55 8.50 8.39 3kroA1 CYS 55 HA -0.02 0.23 0.31 -0.75 4.58 4.35 3kroA1 CYS 55 HB2 -0.02 -0.02 0.10 -0.04 2.97 2.99 3kroA1 CYS 55 HB3 -0.02 0.04 0.03 -0.04 2.97 2.98 3kroA1 GLU 56 H -0.01 0.72 -0.09 -0.55 8.60 8.67 3kroA1 GLU 56 HA 0.00 0.28 0.25 -0.75 4.29 4.06 3kroA1 GLU 56 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 3kroA1 GLU 56 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 3kroA1 GLU 56 HG2 0.00 -0.08 -0.10 -0.04 2.34 2.12 3kroA1 GLU 56 HG3 0.00 0.21 -0.09 -0.04 2.34 2.42 3kroA1 LEU 57 H -0.06 0.50 -0.36 -0.55 8.37 7.91 3kroA1 LEU 57 HA -0.06 -0.05 0.38 -0.75 4.35 3.86 3kroA1 LEU 57 HB2 -0.21 0.13 0.10 -0.04 1.64 1.61 3kroA1 LEU 57 HB3 -0.20 0.14 0.10 -0.04 1.64 1.64 3kroA1 LEU 57 HG -0.31 -0.05 -0.20 -0.04 1.64 1.04 3kroA1 LEU 57 HD13 -0.34 -0.03 -0.17 -0.04 0.93 0.35 3kroA1 LEU 57 HD23 -1.26 -0.01 -0.06 -0.04 0.89 -0.49 3kroA1 VAL 58 H -0.02 0.42 -0.33 -0.55 8.24 7.76 3kroA1 VAL 58 HA 0.05 0.07 0.77 -0.75 4.13 4.28 3kroA1 VAL 58 HB 0.04 -0.08 0.09 -0.04 2.12 2.14 3kroA1 VAL 58 HG13 0.12 -0.01 -0.02 -0.04 0.97 1.01 3kroA1 VAL 58 HG23 0.01 0.11 -0.03 -0.04 0.95 1.00 3kroA1 GLY 59 H -0.00 0.48 -0.43 -0.55 8.43 7.93 3kroA1 GLY 59 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 3kroA1 GLY 59 HA3 -0.00 0.11 0.81 -0.51 4.01 4.42 3kroA1 GLY 60 H -0.00 0.30 -0.11 -0.55 8.43 8.07 3kroA1 GLY 60 HA2 -0.00 0.07 0.50 -0.51 4.01 4.07 3kroA1 GLY 60 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 3kroA1 ASP 61 H -0.01 0.15 0.16 -0.55 8.40 8.16 3kroA1 ASP 61 HA -0.00 0.30 0.94 -0.75 4.63 5.11 3kroA1 ASP 61 HB2 -0.01 -0.15 0.15 -0.04 2.71 2.67 3kroA1 ASP 61 HB3 -0.00 0.16 0.03 -0.04 2.70 2.85 3kroA1 GLU 62 H -0.01 0.21 0.13 -0.55 8.60 8.39 3kroA1 GLU 62 HA -0.02 0.10 0.36 -0.75 4.29 3.98 3kroA1 GLU 62 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 3kroA1 GLU 62 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 3kroA1 GLU 62 HG2 -0.03 0.01 -0.26 -0.04 2.34 2.03 3kroA1 GLU 62 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 3kroA1 SER 63 H -0.01 0.07 -0.21 -0.55 8.46 7.76 3kroA1 SER 63 HA -0.02 0.08 0.39 -0.75 4.49 4.19 3kroA1 SER 63 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.96 3kroA1 SER 63 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91 3kroA1 THR 64 H -0.02 0.10 -0.18 -0.55 8.28 7.63 3kroA1 THR 64 HA -0.03 0.17 0.57 -0.75 4.39 4.35 3kroA1 THR 64 HB -0.02 0.04 0.03 -0.04 4.32 4.33 3kroA1 THR 64 HG23 -0.02 0.10 -0.05 -0.04 1.22 1.21 3kroA1 ALA 65 H -0.02 0.22 -0.34 -0.55 8.40 7.71 3kroA1 ALA 65 HA -0.04 0.16 0.66 -0.75 4.34 4.37 3kroA1 ALA 65 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 3kroA1 MET 66 H -0.03 0.42 -0.24 -0.55 8.47 8.07 3kroA1 MET 66 HA -0.02 -0.05 0.32 -0.75 4.52 4.02 3kroA1 MET 66 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 3kroA1 MET 66 HB3 -0.01 0.14 0.10 -0.04 2.03 2.22 3kroA1 MET 66 HG2 0.01 0.02 -0.04 -0.04 2.63 2.58 3kroA1 MET 66 HG3 0.04 -0.01 -0.19 -0.04 2.56 2.35 3kroA1 MET 66 HE3 -0.02 0.03 -0.19 -0.04 2.10 1.88 3kroA1 PRO 67 HA -0.00 0.07 0.37 -0.51 4.44 4.36 3kroA1 PRO 67 HB2 -0.22 0.01 -0.04 -0.04 2.28 1.99 3kroA1 PRO 67 HB3 -0.66 0.11 -0.14 -0.04 2.02 1.28 3kroA1 PRO 67 HG2 -0.15 0.14 -0.19 -0.04 2.03 1.78 3kroA1 PRO 67 HG3 -0.17 0.04 -0.06 -0.04 2.03 1.81 3kroA1 PRO 67 HD2 -0.07 0.24 -0.18 -0.04 3.68 3.63 3kroA1 PRO 67 HD3 -0.05 0.17 0.09 -0.04 3.65 3.82 3kroA1 ALA 68 H -0.08 0.26 -0.27 -0.55 8.40 7.78 3kroA1 ALA 68 HA -0.08 0.04 0.52 -0.75 4.34 4.07 3kroA1 ALA 68 HB3 -0.06 0.05 0.01 -0.04 1.41 1.37 3kroA1 ALA 69 H -0.03 0.60 -0.11 -0.55 8.40 8.31 3kroA1 ALA 69 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 3kroA1 ALA 69 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 3kroA1 CYS 70 H 0.02 0.63 -0.20 -0.55 8.50 8.40 3kroA1 CYS 70 HA 0.01 -0.02 0.40 -0.75 4.58 4.21 3kroA1 CYS 70 HB2 0.14 0.18 0.15 -0.04 2.97 3.40 3kroA1 CYS 70 HB3 0.03 -0.03 -0.05 -0.04 2.97 2.88 3kroA1 ALA 71 H 0.00 0.45 -0.22 -0.55 8.40 8.08 3kroA1 ALA 71 HA -0.04 0.01 0.39 -0.75 4.34 3.95 3kroA1 ALA 71 HB3 -0.13 0.02 0.14 -0.04 1.41 1.40 3kroA1 VAL 72 H -0.05 0.62 -0.16 -0.55 8.24 8.10 3kroA1 VAL 72 HA -0.06 0.03 0.31 -0.75 4.13 3.66 3kroA1 VAL 72 HB -0.05 -0.06 0.00 -0.04 2.12 1.96 3kroA1 VAL 72 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 3kroA1 VAL 72 HG23 -0.05 0.06 -0.06 -0.04 0.95 0.86 3kroA1 GLU 73 H -0.02 0.41 -0.33 -0.55 8.60 8.12 3kroA1 GLU 73 HA 0.03 -0.05 0.49 -0.75 4.29 4.01 3kroA1 GLU 73 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 3kroA1 GLU 73 HB3 0.00 0.20 0.10 -0.04 1.99 2.26 3kroA1 GLU 73 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 3kroA1 GLU 73 HG3 0.04 0.03 -0.05 -0.04 2.34 2.32 3kroA1 MET 74 H 0.00 0.53 -0.18 -0.55 8.47 8.28 3kroA1 MET 74 HA 0.02 0.01 0.46 -0.75 4.52 4.26 3kroA1 MET 74 HB2 -0.01 0.19 0.27 -0.04 2.15 2.56 3kroA1 MET 74 HB3 0.03 0.02 0.02 -0.04 2.03 2.06 3kroA1 MET 74 HG2 0.06 -0.06 0.01 -0.04 2.63 2.60 3kroA1 MET 74 HG3 0.03 0.20 0.02 -0.04 2.56 2.77 3kroA1 MET 74 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.91 3kroA1 ILE 75 H -0.01 0.61 -0.08 -0.55 8.25 8.21 3kroA1 ILE 75 HA -0.00 0.01 0.35 -0.75 4.18 3.79 3kroA1 ILE 75 HB -0.01 0.11 0.14 -0.04 1.89 2.08 3kroA1 ILE 75 HG12 -0.10 0.21 0.02 -0.04 1.49 1.58 3kroA1 ILE 75 HG13 -0.08 -0.03 -0.02 -0.04 1.21 1.05 3kroA1 ILE 75 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.79 3kroA1 ILE 75 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 3kroA1 HIS 76 H 0.10 0.54 -0.11 -0.55 8.41 8.39 3kroA1 HIS 76 HA -0.03 0.01 0.39 -0.75 4.63 4.25 3kroA1 HIS 76 HB2 -0.04 0.02 0.16 -0.04 3.26 3.36 3kroA1 HIS 76 HB3 -0.03 0.09 0.23 -0.04 3.20 3.45 3kroA1 HIS 76 HD2 -0.03 0.05 -0.04 -0.04 6.97 6.90 3kroA1 HIS 76 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68 3kroA1 THR 77 H 0.04 0.69 -0.23 -0.55 8.28 8.23 3kroA1 THR 77 HA -0.15 -0.01 0.34 -0.75 4.39 3.82 3kroA1 THR 77 HB -0.02 0.13 0.16 -0.04 4.32 4.56 3kroA1 THR 77 HG23 -0.03 -0.02 -0.29 -0.04 1.22 0.85 3kroA1 MET 78 H -0.06 0.64 -0.04 -0.55 8.47 8.47 3kroA1 MET 78 HA -0.14 -0.01 0.66 -0.75 4.52 4.27 3kroA1 MET 78 HB2 -0.34 -0.13 0.17 -0.04 2.15 1.81 3kroA1 MET 78 HB3 -0.12 0.01 0.20 -0.04 2.03 2.08 3kroA1 MET 78 HG2 -0.05 -0.06 -0.01 -0.04 2.63 2.47 3kroA1 MET 78 HG3 -0.05 0.16 0.17 -0.04 2.56 2.80 3kroA1 MET 78 HE3 -0.27 -0.02 -0.16 -0.04 2.10 1.61 3kroA1 SER 79 H -0.07 0.66 -0.23 -0.55 8.46 8.28 3kroA1 SER 79 HA -0.00 -0.00 0.56 -0.75 4.49 4.29 3kroA1 SER 79 HB2 0.02 -0.07 0.10 -0.04 3.95 3.95 3kroA1 SER 79 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 3kroA1 LEU 80 H -0.14 0.50 -0.13 -0.55 8.37 8.06 3kroA1 LEU 80 HA -0.02 0.05 0.52 -0.75 4.35 4.15 3kroA1 LEU 80 HB2 -0.10 0.14 0.09 -0.04 1.64 1.72 3kroA1 LEU 80 HB3 -0.05 -0.06 0.05 -0.04 1.64 1.54 3kroA1 LEU 80 HG -0.41 0.28 0.11 -0.04 1.64 1.58 3kroA1 LEU 80 HD13 -0.30 -0.02 -0.02 -0.04 0.93 0.55 3kroA1 LEU 80 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 3kroA1 MET 81 H -0.04 0.46 -0.05 -0.55 8.47 8.29 3kroA1 MET 81 HA 0.09 -0.02 0.48 -0.75 4.52 4.32 3kroA1 MET 81 HB2 -0.07 0.07 0.17 -0.04 2.15 2.28 3kroA1 MET 81 HB3 0.08 -0.09 0.04 -0.04 2.03 2.02 3kroA1 MET 81 HG2 0.08 -0.10 0.05 -0.04 2.63 2.62 3kroA1 MET 81 HG3 -0.01 0.26 0.10 -0.04 2.56 2.87 3kroA1 MET 81 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.91 3kroA1 HIS 82 H 0.06 0.52 -0.24 -0.55 8.41 8.21 3kroA1 HIS 82 HA 0.01 0.00 0.48 -0.75 4.63 4.36 3kroA1 HIS 82 HB2 0.01 0.20 0.18 -0.04 3.26 3.62 3kroA1 HIS 82 HB3 0.01 -0.04 0.00 -0.04 3.20 3.12 3kroA1 HIS 82 HD2 0.01 -0.03 -0.17 -0.04 6.97 6.73 3kroA1 HIS 82 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.62 3kroA1 ASP 83 H 0.09 0.46 -0.15 -0.55 8.40 8.26 3kroA1 ASP 83 HA 0.05 0.02 0.47 -0.75 4.63 4.42 3kroA1 ASP 83 HB2 0.05 0.08 0.18 -0.04 2.71 2.97 3kroA1 ASP 83 HB3 0.04 0.04 0.23 -0.04 2.70 2.98 3kroA1 ASP 84 H 0.08 0.50 -0.27 -0.55 8.40 8.17 3kroA1 ASP 84 HA 0.08 0.04 0.45 -0.75 4.63 4.45 3kroA1 ASP 84 HB2 0.18 0.05 0.08 -0.04 2.71 2.98 3kroA1 ASP 84 HB3 0.23 -0.04 0.08 -0.04 2.70 2.93 3kroA1 LEU 85 H 0.00 0.35 -0.63 -0.55 8.37 7.55 3kroA1 LEU 85 HA -0.64 0.03 0.32 -0.75 4.35 3.30 3kroA1 LEU 85 HB2 -0.08 0.26 0.14 -0.04 1.64 1.92 3kroA1 LEU 85 HB3 -0.17 -0.16 0.07 -0.04 1.64 1.34 3kroA1 LEU 85 HG 0.02 0.21 0.20 -0.04 1.64 2.03 3kroA1 LEU 85 HD13 -0.11 -0.02 0.04 -0.04 0.93 0.80 3kroA1 LEU 85 HD23 -0.21 -0.05 0.03 -0.04 0.89 0.62 3kroA1 PRO 86 HA -0.03 0.12 0.43 -0.51 4.44 4.45 3kroA1 PRO 86 HB2 -0.07 -0.05 0.11 -0.04 2.28 2.23 3kroA1 PRO 86 HB3 -0.02 0.08 0.07 -0.04 2.02 2.11 3kroA1 PRO 86 HG2 -0.07 -0.02 0.08 -0.04 2.03 1.98 3kroA1 PRO 86 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 3kroA1 PRO 86 HD2 -0.33 0.04 0.21 -0.04 3.68 3.56 3kroA1 PRO 86 HD3 -1.26 0.14 0.18 -0.04 3.65 2.68 3kroA1 CYS 87 H -0.08 0.03 -0.11 -0.55 8.50 7.80 3kroA1 CYS 87 HA -0.02 0.09 0.41 -0.75 4.58 4.30 3kroA1 CYS 87 HB2 -0.03 0.04 0.07 -0.04 2.97 3.01 3kroA1 CYS 87 HB3 -0.04 -0.05 0.09 -0.04 2.97 2.92 3kroA1 MET 88 H -0.05 0.06 -0.83 -0.55 8.47 7.10 3kroA1 MET 88 HA -0.00 0.11 0.73 -0.75 4.52 4.60 3kroA1 MET 88 HB2 -0.01 0.07 0.13 -0.04 2.15 2.29 3kroA1 MET 88 HB3 0.02 0.02 0.32 -0.04 2.03 2.35 3kroA1 MET 88 HG2 -0.03 -0.17 -0.11 -0.04 2.63 2.28 3kroA1 MET 88 HG3 0.01 0.13 0.00 -0.04 2.56 2.66 3kroA1 MET 88 HE3 0.04 0.00 0.01 -0.04 2.10 2.11 3kroA1 ASP 89 H 0.02 0.56 0.24 -0.55 8.40 8.67 3kroA1 ASP 89 HA 0.03 0.11 0.47 -0.75 4.63 4.48 3kroA1 ASP 89 HB2 0.05 0.00 0.07 -0.04 2.71 2.78 3kroA1 ASP 89 HB3 0.04 -0.06 0.12 -0.04 2.70 2.76 3kroA1 ASN 90 H 0.00 0.46 -0.60 -0.55 8.53 7.85 3kroA1 ASN 90 HA 0.03 -0.06 -0.07 -0.75 4.76 3.90 3kroA1 ASN 90 HB2 0.01 0.26 0.09 -0.04 2.88 3.20 3kroA1 ASN 90 HB3 0.03 0.05 -0.04 -0.04 2.79 2.80 3kroA1 ASN 90 HD21 0.04 -0.09 0.02 -0.04 7.03 6.96 3kroA1 ASN 90 HD22 0.03 0.04 0.07 -0.04 7.74 7.84 3kroA1 ASP 91 H 0.12 0.40 -0.05 -0.55 8.40 8.32 3kroA1 ASP 91 HA 0.07 0.12 0.82 -0.75 4.63 4.89 3kroA1 ASP 91 HB2 0.10 -0.04 0.11 -0.04 2.71 2.83 3kroA1 ASP 91 HB3 0.08 0.10 0.05 -0.04 2.70 2.90 3kroA1 ASP 92 H 0.05 0.12 0.22 -0.55 8.40 8.24 3kroA1 ASP 92 HA -0.01 0.12 0.82 -0.75 4.63 4.80 3kroA1 ASP 92 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 3kroA1 ASP 92 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 3kroA1 LEU 93 H 0.03 0.05 0.10 -0.55 8.37 8.00 3kroA1 LEU 93 HA 0.02 0.37 0.62 -0.75 4.35 4.60 3kroA1 LEU 93 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.53 3kroA1 LEU 93 HB3 0.02 -0.14 -0.11 -0.04 1.64 1.36 3kroA1 LEU 93 HG 0.01 -0.07 -0.35 -0.04 1.64 1.19 3kroA1 LEU 93 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3kroA1 LEU 93 HD23 0.01 0.08 -0.33 -0.04 0.89 0.61 3kroA1 ARG 94 H 0.03 0.28 -0.13 -0.55 8.46 8.08 3kroA1 ARG 94 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 3kroA1 ARG 94 HB2 0.05 0.17 0.04 -0.04 1.90 2.12 3kroA1 ARG 94 HB3 0.04 0.06 -0.09 -0.04 1.80 1.77 3kroA1 ARG 94 HG2 0.02 0.03 -0.19 -0.04 1.67 1.48 3kroA1 ARG 94 HG3 0.03 -0.03 0.05 -0.04 1.67 1.67 3kroA1 ARG 94 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.13 3kroA1 ARG 94 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 3kroA1 ARG 95 H 0.02 0.15 0.12 -0.55 8.46 8.20 3kroA1 ARG 95 HA 0.02 0.02 0.35 -0.75 4.34 3.98 3kroA1 ARG 95 HB2 -0.01 0.36 -0.02 -0.04 1.90 2.19 3kroA1 ARG 95 HB3 -0.01 0.03 0.29 -0.04 1.80 2.07 3kroA1 ARG 95 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3kroA1 ARG 95 HG3 0.02 -0.10 -0.09 -0.04 1.67 1.46 3kroA1 ARG 95 HD2 -0.02 0.12 0.01 -0.04 3.22 3.28 3kroA1 ARG 95 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 3kroA1 GLY 96 H 0.02 -0.04 -0.28 -0.55 8.43 7.58 3kroA1 GLY 96 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 3kroA1 GLY 96 HA3 0.01 0.15 0.43 -0.51 4.01 4.08 3kroA1 LYS 97 H 0.00 0.39 -0.54 -0.55 8.42 7.72 3kroA1 LYS 97 HA 0.02 0.15 0.82 -0.75 4.32 4.56 3kroA1 LYS 97 HB2 -0.03 0.08 0.04 -0.04 1.87 1.92 3kroA1 LYS 97 HB3 0.04 0.03 0.04 -0.04 1.79 1.85 3kroA1 LYS 97 HG2 -0.05 0.02 0.02 -0.04 1.46 1.40 3kroA1 LYS 97 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 3kroA1 LYS 97 HD2 -0.00 -0.39 -0.26 -0.04 1.69 1.00 3kroA1 LYS 97 HD3 -0.03 0.14 0.07 -0.04 1.68 1.82 3kroA1 LYS 97 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 3kroA1 LYS 97 HE3 -0.01 0.00 0.03 -0.04 2.99 2.98 3kroA1 PRO 98 HA 0.01 0.34 0.51 -0.51 4.44 4.79 3kroA1 PRO 98 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.23 3kroA1 PRO 98 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 3kroA1 PRO 98 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 3kroA1 PRO 98 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 3kroA1 PRO 98 HD2 0.10 0.09 0.16 -0.04 3.68 3.98 3kroA1 PRO 98 HD3 0.03 0.14 0.25 -0.04 3.65 4.04 3kroA1 THR 99 H -0.05 0.29 0.02 -0.55 8.28 8.00 3kroA1 THR 99 HA 0.10 0.18 0.35 -0.75 4.39 4.27 3kroA1 THR 99 HB 0.04 -0.12 -0.02 -0.04 4.32 4.19 3kroA1 THR 99 HG23 0.07 -0.01 -0.48 -0.04 1.22 0.75 3kroA1 ASN 100 H 0.17 0.21 0.09 -0.55 8.53 8.46 3kroA1 ASN 100 HA 0.12 0.14 0.29 -0.75 4.76 4.55 3kroA1 ASN 100 HB2 0.24 0.09 0.13 -0.04 2.88 3.30 3kroA1 ASN 100 HB3 0.20 -0.00 0.09 -0.04 2.79 3.04 3kroA1 ASN 100 HD21 -0.01 0.14 0.06 -0.04 7.03 7.19 3kroA1 ASN 100 HD22 0.31 0.01 0.03 -0.04 7.74 8.04 3kroA1 HIS 101 H 0.18 0.21 -0.15 -0.55 8.41 8.11 3kroA1 HIS 101 HA 0.09 0.19 0.27 -0.75 4.63 4.42 3kroA1 HIS 101 HB2 0.04 -0.13 -0.16 -0.04 3.26 2.97 3kroA1 HIS 101 HB3 0.06 0.04 0.01 -0.04 3.20 3.27 3kroA1 HIS 101 HD2 0.02 -0.06 -0.20 -0.04 6.97 6.69 3kroA1 HIS 101 HE1 0.04 0.29 -0.14 -0.04 7.75 7.90 3kroA1 MET 102 H -0.42 0.33 -0.57 -0.55 8.47 7.26 3kroA1 MET 102 HA -0.13 0.05 0.51 -0.75 4.52 4.20 3kroA1 MET 102 HB2 -0.20 0.19 0.05 -0.04 2.15 2.15 3kroA1 MET 102 HB3 -0.13 0.00 0.02 -0.04 2.03 1.88 3kroA1 MET 102 HG2 -0.48 -0.00 0.02 -0.04 2.63 2.13 3kroA1 MET 102 HG3 -0.12 0.04 0.13 -0.04 2.56 2.56 3kroA1 MET 102 HE3 -0.03 0.00 0.03 -0.04 2.10 2.06 3kroA1 ALA 103 H -0.24 0.31 -0.14 -0.55 8.40 7.78 3kroA1 ALA 103 HA -0.39 0.12 0.62 -0.75 4.34 3.94 3kroA1 ALA 103 HB3 -0.89 0.01 0.01 -0.04 1.41 0.50 3kroA1 PHE 104 H -0.06 0.45 0.01 -0.55 8.34 8.19 3kroA1 PHE 104 HA -0.08 0.26 0.99 -0.75 4.62 5.03 3kroA1 PHE 104 HB2 -0.07 0.02 -0.05 -0.04 3.15 3.01 3kroA1 PHE 104 HB3 -0.06 -0.11 0.08 -0.04 3.06 2.93 3kroA1 PHE 104 HD2 -0.16 0.06 0.00 -0.04 7.28 7.14 3kroA1 PHE 104 HE2 -0.59 -0.00 -0.09 -0.04 7.38 6.65 3kroA1 PHE 104 HZ -0.17 0.06 -0.17 -0.04 7.32 6.99 3kroA1 GLY 105 H 0.03 0.31 -0.26 -0.55 8.43 7.96 3kroA1 GLY 105 HA2 0.05 0.13 0.42 -0.51 4.01 4.10 3kroA1 GLY 105 HA3 0.06 0.10 0.82 -0.51 4.01 4.48 3kroA1 GLU 106 H 0.07 0.21 0.20 -0.55 8.60 8.52 3kroA1 GLU 106 HA 0.12 0.09 0.45 -0.75 4.29 4.19 3kroA1 GLU 106 HB2 0.03 0.00 0.18 -0.04 2.09 2.26 3kroA1 GLU 106 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 3kroA1 GLU 106 HG2 -0.07 0.00 0.09 -0.04 2.34 2.31 3kroA1 GLU 106 HG3 0.10 0.03 0.07 -0.04 2.34 2.50 3kroA1 SER 107 H 0.04 0.12 -0.07 -0.55 8.46 8.01 3kroA1 SER 107 HA 0.01 0.11 0.34 -0.75 4.49 4.19 3kroA1 SER 107 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 3kroA1 SER 107 HB3 0.02 0.02 0.07 -0.04 3.93 4.01 3kroA1 VAL 108 H 0.05 0.18 -0.28 -0.55 8.24 7.64 3kroA1 VAL 108 HA -0.00 0.02 0.34 -0.75 4.13 3.73 3kroA1 VAL 108 HB 0.10 0.20 -0.09 -0.04 2.12 2.29 3kroA1 VAL 108 HG13 -0.11 0.00 -0.21 -0.04 0.97 0.61 3kroA1 VAL 108 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 3kroA1 ALA 109 H 0.09 0.44 -0.34 -0.55 8.40 8.04 3kroA1 ALA 109 HA 0.05 0.03 0.27 -0.75 4.34 3.94 3kroA1 ALA 109 HB3 0.17 0.02 -0.05 -0.04 1.41 1.51 3kroA1 VAL 110 H 0.06 0.59 -0.20 -0.55 8.24 8.14 3kroA1 VAL 110 HA 0.19 0.06 0.42 -0.75 4.13 4.05 3kroA1 VAL 110 HB 0.01 0.08 0.20 -0.04 2.12 2.37 3kroA1 VAL 110 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.77 3kroA1 VAL 110 HG23 -0.06 0.07 0.06 -0.04 0.95 0.97 3kroA1 LEU 111 H 0.03 0.59 0.01 -0.55 8.37 8.45 3kroA1 LEU 111 HA 0.04 -0.00 0.32 -0.75 4.35 3.96 3kroA1 LEU 111 HB2 -0.01 0.04 0.14 -0.04 1.64 1.76 3kroA1 LEU 111 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 3kroA1 LEU 111 HG 0.01 0.11 0.09 -0.04 1.64 1.81 3kroA1 LEU 111 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3kroA1 LEU 111 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3kroA1 ALA 112 H -0.02 0.86 -0.12 -0.55 8.40 8.58 3kroA1 ALA 112 HA -0.12 -0.00 0.40 -0.75 4.34 3.87 3kroA1 ALA 112 HB3 -0.13 -0.00 0.02 -0.04 1.41 1.26 3kroA1 GLY 113 H 0.03 0.55 -0.25 -0.55 8.43 8.22 3kroA1 GLY 113 HA2 -0.16 -0.01 0.48 -0.51 4.01 3.81 3kroA1 GLY 113 HA3 -0.37 0.11 0.36 -0.51 4.01 3.60 3kroA1 ASP 114 H 0.10 0.55 -0.04 -0.55 8.40 8.46 3kroA1 ASP 114 HA 0.08 -0.00 0.41 -0.75 4.63 4.36 3kroA1 ASP 114 HB2 0.05 0.14 0.15 -0.04 2.71 3.01 3kroA1 ASP 114 HB3 0.06 -0.07 0.04 -0.04 2.70 2.68 3kroA1 ALA 115 H -0.02 0.60 -0.22 -0.55 8.40 8.22 3kroA1 ALA 115 HA 0.02 -0.04 0.39 -0.75 4.34 3.97 3kroA1 ALA 115 HB3 -0.10 0.04 0.09 -0.04 1.41 1.39 3kroA1 LEU 116 H -0.03 0.50 -0.11 -0.55 8.37 8.18 3kroA1 LEU 116 HA 0.08 0.03 0.49 -0.75 4.35 4.20 3kroA1 LEU 116 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 3kroA1 LEU 116 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3kroA1 LEU 116 HG -0.05 0.05 0.08 -0.04 1.64 1.67 3kroA1 LEU 116 HD13 -0.05 0.01 0.02 -0.04 0.93 0.88 3kroA1 LEU 116 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3kroA1 LEU 117 H 0.04 0.45 -0.23 -0.55 8.37 8.09 3kroA1 LEU 117 HA 0.08 0.02 0.41 -0.75 4.35 4.11 3kroA1 LEU 117 HB2 0.06 0.03 0.09 -0.04 1.64 1.77 3kroA1 LEU 117 HB3 0.09 0.15 0.19 -0.04 1.64 2.04 3kroA1 LEU 117 HG 0.18 -0.02 -0.17 -0.04 1.64 1.59 3kroA1 LEU 117 HD13 0.21 -0.01 0.01 -0.04 0.93 1.09 3kroA1 LEU 117 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 3kroA1 SER 118 H 0.12 0.56 0.01 -0.55 8.46 8.61 3kroA1 SER 118 HA 0.26 0.06 0.55 -0.75 4.49 4.61 3kroA1 SER 118 HB2 0.11 -0.05 0.08 -0.04 3.95 4.05 3kroA1 SER 118 HB3 0.09 -0.00 0.10 -0.04 3.93 4.08 3kroA1 PHE 119 H 0.24 0.62 -0.19 -0.55 8.34 8.45 3kroA1 PHE 119 HA 0.07 -0.02 0.32 -0.75 4.62 4.24 3kroA1 PHE 119 HB2 0.01 0.11 0.13 -0.04 3.15 3.35 3kroA1 PHE 119 HB3 -0.01 0.07 0.08 -0.04 3.06 3.16 3kroA1 PHE 119 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.15 3kroA1 PHE 119 HE2 -0.11 -0.00 -0.07 -0.04 7.38 7.15 3kroA1 PHE 119 HZ -0.06 0.09 0.06 -0.04 7.32 7.37 3kroA1 ALA 120 H 0.09 0.52 -0.31 -0.55 8.40 8.16 3kroA1 ALA 120 HA -0.12 -0.00 0.42 -0.75 4.34 3.89 3kroA1 ALA 120 HB3 -0.17 0.04 0.11 -0.04 1.41 1.35 3kroA1 PHE 121 H 0.12 0.36 -0.32 -0.55 8.34 7.94 3kroA1 PHE 121 HA -0.04 0.02 0.47 -0.75 4.62 4.31 3kroA1 PHE 121 HB2 -0.00 0.19 0.20 -0.04 3.15 3.49 3kroA1 PHE 121 HB3 -0.01 -0.05 0.02 -0.04 3.06 2.97 3kroA1 PHE 121 HD2 0.00 0.14 0.08 -0.04 7.28 7.46 3kroA1 PHE 121 HE2 0.01 0.06 0.00 -0.04 7.38 7.41 3kroA1 PHE 121 HZ 0.01 -0.04 -0.13 -0.04 7.32 7.12 3kroA1 GLU 122 H 0.08 0.54 -0.01 -0.55 8.60 8.66 3kroA1 GLU 122 HA 0.03 -0.01 0.31 -0.75 4.29 3.86 3kroA1 GLU 122 HB2 0.09 -0.00 0.08 -0.04 2.09 2.22 3kroA1 GLU 122 HB3 -0.16 0.11 0.14 -0.04 1.99 2.04 3kroA1 GLU 122 HG2 -0.02 -0.01 -0.27 -0.04 2.34 2.00 3kroA1 GLU 122 HG3 0.05 -0.05 0.02 -0.04 2.34 2.32 3kroA1 HIS 123 H -0.34 0.75 -0.16 -0.55 8.41 8.11 3kroA1 HIS 123 HA -0.32 0.01 0.36 -0.75 4.63 3.93 3kroA1 HIS 123 HB2 -1.19 0.07 0.08 -0.04 3.26 2.18 3kroA1 HIS 123 HB3 -0.41 0.07 0.10 -0.04 3.20 2.92 3kroA1 HIS 123 HD2 -0.12 0.12 -0.01 -0.04 6.97 6.91 3kroA1 HIS 123 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 3kroA1 VAL 124 H -0.14 0.51 -0.14 -0.55 8.24 7.92 3kroA1 VAL 124 HA -0.21 -0.06 0.29 -0.75 4.13 3.39 3kroA1 VAL 124 HB -0.11 0.12 0.15 -0.04 2.12 2.24 3kroA1 VAL 124 HG13 -0.07 -0.02 -0.20 -0.04 0.97 0.63 3kroA1 VAL 124 HG23 -0.13 -0.01 -0.05 -0.04 0.95 0.72 3kroA1 ALA 125 H -0.05 0.67 -0.10 -0.55 8.40 8.36 3kroA1 ALA 125 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 3kroA1 ALA 125 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 3kroA1 ALA 126 H -0.08 0.63 -0.07 -0.55 8.40 8.34 3kroA1 ALA 126 HA -0.03 0.14 0.80 -0.75 4.34 4.50 3kroA1 ALA 126 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.39 3kroA1 ALA 127 H -0.20 0.62 0.04 -0.55 8.40 8.31 3kroA1 ALA 127 HA -0.08 0.17 0.84 -0.75 4.34 4.52 3kroA1 ALA 127 HB3 -0.33 -0.01 0.09 -0.04 1.41 1.12 3kroA1 THR 128 H -0.13 0.29 -0.18 -0.55 8.28 7.70 3kroA1 THR 128 HA -0.10 0.04 0.61 -0.75 4.39 4.18 3kroA1 THR 128 HB -0.07 0.04 0.13 -0.04 4.32 4.38 3kroA1 THR 128 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.05 3kroA1 LYS 129 H -0.05 0.25 0.31 -0.55 8.42 8.37 3kroA1 LYS 129 HA -0.03 0.17 0.93 -0.75 4.32 4.65 3kroA1 LYS 129 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.87 3kroA1 LYS 129 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 3kroA1 LYS 129 HG2 -0.03 0.16 -0.13 -0.04 1.46 1.42 3kroA1 LYS 129 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.32 3kroA1 LYS 129 HD2 -0.02 -0.12 0.07 -0.04 1.69 1.58 3kroA1 LYS 129 HD3 -0.03 0.28 -0.10 -0.04 1.68 1.80 3kroA1 LYS 129 HE2 -0.01 -0.09 -0.00 -0.04 2.99 2.85 3kroA1 LYS 129 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 3kroA1 GLY 130 H -0.02 0.13 0.14 -0.55 8.43 8.14 3kroA1 GLY 130 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 3kroA1 GLY 130 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 3kroA1 ALA 131 H -0.02 0.20 -0.06 -0.55 8.40 7.98 3kroA1 ALA 131 HA -0.01 0.20 0.77 -0.75 4.34 4.55 3kroA1 ALA 131 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.24 3kroA1 PRO 132 HA -0.01 0.18 0.62 -0.51 4.44 4.72 3kroA1 PRO 132 HB2 -0.00 -0.11 0.07 -0.04 2.28 2.20 3kroA1 PRO 132 HB3 -0.00 0.09 0.13 -0.04 2.02 2.19 3kroA1 PRO 132 HG2 -0.00 -0.13 0.13 -0.04 2.03 1.98 3kroA1 PRO 132 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 3kroA1 PRO 132 HD2 -0.01 0.21 0.25 -0.04 3.68 4.09 3kroA1 PRO 132 HD3 -0.01 0.17 0.09 -0.04 3.65 3.86 3kroA1 PRO 133 HA -0.01 0.15 0.42 -0.51 4.44 4.50 3kroA1 PRO 133 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.30 3kroA1 PRO 133 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 3kroA1 PRO 133 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 3kroA1 PRO 133 HG3 -0.00 0.14 0.14 -0.04 2.03 2.27 3kroA1 PRO 133 HD2 -0.00 0.08 0.25 -0.04 3.68 3.96 3kroA1 PRO 133 HD3 -0.01 0.24 0.30 -0.04 3.65 4.14 3kroA1 GLU 134 H -0.00 0.16 -0.12 -0.55 8.60 8.10 3kroA1 GLU 134 HA 0.00 0.11 0.54 -0.75 4.29 4.19 3kroA1 GLU 134 HB2 0.00 0.03 0.04 -0.04 2.09 2.13 3kroA1 GLU 134 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 3kroA1 GLU 134 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 3kroA1 GLU 134 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 3kroA1 ARG 135 H -0.00 0.22 -0.32 -0.55 8.46 7.81 3kroA1 ARG 135 HA 0.00 0.05 0.47 -0.75 4.34 4.11 3kroA1 ARG 135 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.86 3kroA1 ARG 135 HB3 -0.01 0.20 0.05 -0.04 1.80 2.00 3kroA1 ARG 135 HG2 -0.01 0.06 -0.16 -0.04 1.67 1.52 3kroA1 ARG 135 HG3 -0.00 -0.09 -0.01 -0.04 1.67 1.53 3kroA1 ARG 135 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 3kroA1 ARG 135 HD3 -0.00 -0.10 0.02 -0.04 3.22 3.10 3kroA1 ILE 136 H -0.01 0.35 -0.12 -0.55 8.25 7.92 3kroA1 ILE 136 HA -0.01 0.07 0.34 -0.75 4.18 3.82 3kroA1 ILE 136 HB -0.01 0.03 0.07 -0.04 1.89 1.94 3kroA1 ILE 136 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 3kroA1 ILE 136 HG13 -0.02 0.04 -0.20 -0.04 1.21 0.99 3kroA1 ILE 136 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 3kroA1 ILE 136 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.79 3kroA1 VAL 137 H 0.00 0.59 -0.18 -0.55 8.24 8.11 3kroA1 VAL 137 HA 0.02 0.06 0.47 -0.75 4.13 3.93 3kroA1 VAL 137 HB 0.01 0.03 0.11 -0.04 2.12 2.23 3kroA1 VAL 137 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 3kroA1 VAL 137 HG23 0.01 0.13 0.06 -0.04 0.95 1.11 3kroA1 ARG 138 H 0.01 0.52 -0.26 -0.55 8.46 8.17 3kroA1 ARG 138 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 3kroA1 ARG 138 HB2 0.01 0.13 0.19 -0.04 1.90 2.18 3kroA1 ARG 138 HB3 0.01 0.11 0.18 -0.04 1.80 2.06 3kroA1 ARG 138 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.50 3kroA1 ARG 138 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 3kroA1 ARG 138 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3kroA1 ARG 138 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 3kroA1 VAL 139 H 0.01 0.61 -0.22 -0.55 8.24 8.08 3kroA1 VAL 139 HA 0.00 -0.04 0.37 -0.75 4.13 3.72 3kroA1 VAL 139 HB -0.01 0.19 0.20 -0.04 2.12 2.46 3kroA1 VAL 139 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 3kroA1 VAL 139 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.94 3kroA1 LEU 140 H 0.03 0.50 -0.27 -0.55 8.37 8.08 3kroA1 LEU 140 HA 0.08 -0.00 0.45 -0.75 4.35 4.12 3kroA1 LEU 140 HB2 0.08 0.11 0.17 -0.04 1.64 1.96 3kroA1 LEU 140 HB3 0.20 -0.08 -0.01 -0.04 1.64 1.71 3kroA1 LEU 140 HG 0.04 0.13 0.02 -0.04 1.64 1.79 3kroA1 LEU 140 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.87 3kroA1 LEU 140 HD23 0.17 -0.02 0.05 -0.04 0.89 1.05 3kroA1 GLY 141 H 0.05 0.55 -0.28 -0.55 8.43 8.21 3kroA1 GLY 141 HA2 0.07 -0.04 0.49 -0.51 4.01 4.02 3kroA1 GLY 141 HA3 0.04 0.07 0.31 -0.51 4.01 3.92 3kroA1 GLU 142 H 0.03 0.62 0.00 -0.55 8.60 8.72 3kroA1 GLU 142 HA 0.03 -0.01 0.42 -0.75 4.29 3.98 3kroA1 GLU 142 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 3kroA1 GLU 142 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 3kroA1 GLU 142 HG2 0.02 0.08 0.01 -0.04 2.34 2.42 3kroA1 GLU 142 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 3kroA1 LEU 143 H 0.04 0.55 -0.23 -0.55 8.37 8.18 3kroA1 LEU 143 HA -0.01 -0.00 0.37 -0.75 4.35 3.95 3kroA1 LEU 143 HB2 -0.09 0.04 0.09 -0.04 1.64 1.64 3kroA1 LEU 143 HB3 -0.02 0.15 0.14 -0.04 1.64 1.87 3kroA1 LEU 143 HG -0.24 -0.03 -0.27 -0.04 1.64 1.06 3kroA1 LEU 143 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.73 3kroA1 LEU 143 HD23 -0.69 -0.00 -0.11 -0.04 0.89 0.06 3kroA1 ALA 144 H 0.21 0.57 -0.14 -0.55 8.40 8.50 3kroA1 ALA 144 HA 0.33 0.02 0.47 -0.75 4.34 4.41 3kroA1 ALA 144 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 3kroA1 VAL 145 H 0.08 0.61 -0.12 -0.55 8.24 8.26 3kroA1 VAL 145 HA 0.06 -0.07 0.34 -0.75 4.13 3.70 3kroA1 VAL 145 HB 0.04 0.12 0.11 -0.04 2.12 2.35 3kroA1 VAL 145 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 3kroA1 VAL 145 HG23 0.04 0.01 0.01 -0.04 0.95 0.96 3kroA1 SER 146 H 0.04 0.49 -0.36 -0.55 8.46 8.09 3kroA1 SER 146 HA -0.00 0.11 0.59 -0.75 4.49 4.44 3kroA1 SER 146 HB2 -0.03 0.09 0.04 -0.04 3.95 4.02 3kroA1 SER 146 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 3kroA1 ILE 147 H 0.07 0.42 -0.34 -0.55 8.25 7.85 3kroA1 ILE 147 HA 0.04 0.04 1.21 -0.75 4.18 4.72 3kroA1 ILE 147 HB 0.06 -0.06 0.15 -0.04 1.89 2.00 3kroA1 ILE 147 HG12 0.14 0.29 0.21 -0.04 1.49 2.09 3kroA1 ILE 147 HG13 0.13 -0.07 -0.24 -0.04 1.21 0.99 3kroA1 ILE 147 HG23 0.01 0.03 -0.09 -0.04 0.93 0.83 3kroA1 ILE 147 HD13 0.20 -0.03 -0.05 -0.04 0.88 0.95 3kroA1 GLY 148 H 0.07 0.31 -0.15 -0.55 8.43 8.12 3kroA1 GLY 148 HA2 0.07 0.19 0.68 -0.51 4.01 4.44 3kroA1 GLY 148 HA3 0.07 0.08 0.38 -0.51 4.01 4.03 3kroA1 SER 149 H 0.06 0.21 0.10 -0.55 8.46 8.29 3kroA1 SER 149 HA 0.08 0.04 0.33 -0.75 4.49 4.18 3kroA1 SER 149 HB2 0.05 0.02 0.02 -0.04 3.95 4.01 3kroA1 SER 149 HB3 0.06 0.05 0.09 -0.04 3.93 4.09 3kroA1 GLU 150 H 0.09 0.06 -0.59 -0.55 8.60 7.61 3kroA1 GLU 150 HA 0.19 0.17 0.73 -0.75 4.29 4.63 3kroA1 GLU 150 HB2 0.08 0.07 0.02 -0.04 2.09 2.22 3kroA1 GLU 150 HB3 0.11 0.02 0.16 -0.04 1.99 2.24 3kroA1 GLU 150 HG2 0.09 0.07 -0.13 -0.04 2.34 2.34 3kroA1 GLU 150 HG3 0.07 -0.10 -0.17 -0.04 2.34 2.10 3kroA1 GLY 151 H 0.15 0.39 -0.25 -0.55 8.43 8.17 3kroA1 GLY 151 HA2 -0.03 0.12 0.62 -0.51 4.01 4.20 3kroA1 GLY 151 HA3 0.03 0.11 0.12 -0.51 4.01 3.76 3kroA1 LEU 152 H 0.02 0.52 0.25 -0.55 8.37 8.61 3kroA1 LEU 152 HA 0.04 0.25 0.28 -0.75 4.35 4.17 3kroA1 LEU 152 HB2 0.02 0.05 0.27 -0.04 1.64 1.94 3kroA1 LEU 152 HB3 0.05 0.08 0.24 -0.04 1.64 1.97 3kroA1 LEU 152 HG 0.04 0.04 0.08 -0.04 1.64 1.76 3kroA1 LEU 152 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 3kroA1 LEU 152 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 3kroA1 VAL 153 H 0.07 0.40 -0.22 -0.55 8.24 7.95 3kroA1 VAL 153 HA 0.07 0.04 0.35 -0.75 4.13 3.83 3kroA1 VAL 153 HB 0.07 -0.07 -0.25 -0.04 2.12 1.84 3kroA1 VAL 153 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 3kroA1 VAL 153 HG23 0.07 0.13 0.11 -0.04 0.95 1.22 3kroA1 ALA 154 H 0.11 0.33 -0.34 -0.55 8.40 7.95 3kroA1 ALA 154 HA 0.09 -0.01 0.37 -0.75 4.34 4.03 3kroA1 ALA 154 HB3 0.12 0.07 -0.09 -0.04 1.41 1.47 3kroA1 GLY 155 H 0.12 0.50 -0.28 -0.55 8.43 8.22 3kroA1 GLY 155 HA2 0.12 -0.02 0.41 -0.51 4.01 4.00 3kroA1 GLY 155 HA3 0.11 0.02 0.20 -0.51 4.01 3.83 3kroA1 GLN 156 H 0.08 0.44 -0.22 -0.55 8.47 8.22 3kroA1 GLN 156 HA 0.07 0.03 0.45 -0.75 4.36 4.15 3kroA1 GLN 156 HB2 0.07 0.05 0.20 -0.04 2.15 2.42 3kroA1 GLN 156 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 3kroA1 GLN 156 HG2 0.06 0.08 0.00 -0.04 2.40 2.50 3kroA1 GLN 156 HG3 0.06 -0.03 0.00 -0.04 2.39 2.38 3kroA1 GLN 156 HE21 0.05 -0.01 0.04 -0.04 6.97 7.01 3kroA1 GLN 156 HE22 0.06 -0.00 0.03 -0.04 7.69 7.74 3kroA1 VAL 157 H 0.07 0.72 -0.02 -0.55 8.24 8.45 3kroA1 VAL 157 HA 0.04 0.04 0.39 -0.75 4.13 3.85 3kroA1 VAL 157 HB 0.05 0.02 0.16 -0.04 2.12 2.31 3kroA1 VAL 157 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3kroA1 VAL 157 HG23 0.04 0.05 0.01 -0.04 0.95 1.01 3kroA1 VAL 158 H 0.08 0.60 0.01 -0.55 8.24 8.37 3kroA1 VAL 158 HA 0.03 0.01 0.29 -0.75 4.13 3.70 3kroA1 VAL 158 HB 0.13 0.10 0.07 -0.04 2.12 2.39 3kroA1 VAL 158 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.64 3kroA1 VAL 158 HG23 -0.11 -0.00 0.03 -0.04 0.95 0.83 3kroA1 ASP 159 H 0.08 0.45 -0.46 -0.55 8.40 7.92 3kroA1 ASP 159 HA 0.09 -0.02 0.35 -0.75 4.63 4.29 3kroA1 ASP 159 HB2 0.08 0.06 0.12 -0.04 2.71 2.93 3kroA1 ASP 159 HB3 0.07 0.12 0.15 -0.04 2.70 3.00 3kroA1 VAL 160 H 0.05 0.51 -0.08 -0.55 8.24 8.17 3kroA1 VAL 160 HA 0.03 0.04 0.48 -0.75 4.13 3.93 3kroA1 VAL 160 HB 0.03 0.11 0.18 -0.04 2.12 2.40 3kroA1 VAL 160 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 3kroA1 VAL 160 HG23 0.02 -0.02 0.08 -0.04 0.95 0.99 3kroA1 CYS 161 H 0.04 0.41 -0.44 -0.55 8.50 7.96 3kroA1 CYS 161 HA 0.01 0.09 0.64 -0.75 4.58 4.57 3kroA1 CYS 161 HB2 0.03 0.03 0.03 -0.04 2.97 3.02 3kroA1 CYS 161 HB3 0.01 -0.09 0.14 -0.04 2.97 3.00 3kroA1 SER 162 H 0.04 0.34 -0.57 -0.55 8.46 7.72 3kroA1 SER 162 HA -0.01 0.08 0.90 -0.75 4.49 4.70 3kroA1 SER 162 HB2 0.12 0.15 0.09 -0.04 3.95 4.27 3kroA1 SER 162 HB3 0.03 -0.07 0.11 -0.04 3.93 3.96 3kroA1 GLU 163 H 0.02 0.27 -0.15 -0.55 8.60 8.19 3kroA1 GLU 163 HA 0.01 0.13 0.56 -0.75 4.29 4.24 3kroA1 GLU 163 HB2 0.01 0.08 0.13 -0.04 2.09 2.26 3kroA1 GLU 163 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 3kroA1 GLU 163 HG2 0.03 -0.04 0.00 -0.04 2.34 2.29 3kroA1 GLU 163 HG3 0.03 0.19 0.10 -0.04 2.34 2.62 3kroA1 GLY 164 H -0.02 0.00 -0.89 -0.55 8.43 6.98 3kroA1 GLY 164 HA2 -0.01 0.21 0.85 -0.51 4.01 4.55 3kroA1 GLY 164 HA3 -0.01 0.01 0.16 -0.51 4.01 3.65 3kroA1 MET 165 H -0.04 0.14 -0.06 -0.55 8.47 7.96 3kroA1 MET 165 HA -0.03 0.15 0.87 -0.75 4.52 4.75 3kroA1 MET 165 HB2 -0.05 0.03 0.02 -0.04 2.15 2.11 3kroA1 MET 165 HB3 -0.08 0.04 0.16 -0.04 2.03 2.12 3kroA1 MET 165 HG2 -0.07 -0.43 -0.23 -0.04 2.63 1.86 3kroA1 MET 165 HG3 -0.05 0.02 0.03 -0.04 2.56 2.52 3kroA1 MET 165 HE3 -0.20 -0.04 -0.08 -0.04 2.10 1.75 3kroA1 ALA 166 H -0.03 0.20 0.01 -0.55 8.40 8.03 3kroA1 ALA 166 HA -0.03 0.15 0.34 -0.75 4.34 4.04 3kroA1 ALA 166 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 3kroA1 GLU 167 H -0.06 -0.04 -0.78 -0.55 8.60 7.18 3kroA1 GLU 167 HA -0.05 0.17 0.61 -0.75 4.29 4.27 3kroA1 GLU 167 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.03 3kroA1 GLU 167 HB3 -0.06 -0.02 0.12 -0.04 1.99 1.99 3kroA1 GLU 167 HG2 -0.05 -0.05 -0.01 -0.04 2.34 2.19 3kroA1 GLU 167 HG3 -0.04 0.03 -0.04 -0.04 2.34 2.25 3kroA1 VAL 168 H -0.07 0.51 -0.06 -0.55 8.24 8.08 3kroA1 VAL 168 HA -0.18 0.07 0.88 -0.75 4.13 4.15 3kroA1 VAL 168 HB -0.06 0.07 0.03 -0.04 2.12 2.12 3kroA1 VAL 168 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 3kroA1 VAL 168 HG23 -0.26 0.05 -0.11 -0.04 0.95 0.58 3kroA1 GLY 169 H -0.02 0.07 0.13 -0.55 8.43 8.06 3kroA1 GLY 169 HA2 -0.01 0.25 0.57 -0.51 4.01 4.30 3kroA1 GLY 169 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 3kroA1 LEU 170 H 0.01 0.21 0.15 -0.55 8.37 8.18 3kroA1 LEU 170 HA -0.01 0.13 0.34 -0.75 4.35 4.06 3kroA1 LEU 170 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 3kroA1 LEU 170 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 3kroA1 LEU 170 HG 0.09 -0.01 -0.13 -0.04 1.64 1.54 3kroA1 LEU 170 HD13 0.13 0.00 -0.01 -0.04 0.93 1.02 3kroA1 LEU 170 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 3kroA1 ASP 171 H 0.05 0.08 -0.13 -0.55 8.40 7.85 3kroA1 ASP 171 HA 0.09 0.11 0.36 -0.75 4.63 4.43 3kroA1 ASP 171 HB2 0.04 0.01 0.09 -0.04 2.71 2.82 3kroA1 ASP 171 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 3kroA1 HIS 172 H 0.13 0.03 -0.24 -0.55 8.41 7.79 3kroA1 HIS 172 HA 0.02 0.08 0.34 -0.75 4.63 4.31 3kroA1 HIS 172 HB2 -0.03 -0.06 0.11 -0.04 3.26 3.24 3kroA1 HIS 172 HB3 -0.03 0.08 0.06 -0.04 3.20 3.27 3kroA1 HIS 172 HD2 -0.03 0.03 -0.26 -0.04 6.97 6.66 3kroA1 HIS 172 HE1 -0.11 0.04 -0.03 -0.04 7.75 7.61 3kroA1 LEU 173 H 0.08 0.49 -0.20 -0.55 8.37 8.20 3kroA1 LEU 173 HA -0.09 0.05 0.34 -0.75 4.35 3.90 3kroA1 LEU 173 HB2 -0.09 0.08 -0.06 -0.04 1.64 1.53 3kroA1 LEU 173 HB3 -0.11 0.03 -0.00 -0.04 1.64 1.52 3kroA1 LEU 173 HG -0.38 -0.04 -0.25 -0.04 1.64 0.93 3kroA1 LEU 173 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.62 3kroA1 LEU 173 HD23 -0.54 -0.02 -0.27 -0.04 0.89 0.03 3kroA1 GLU 174 H 0.09 0.63 -0.25 -0.55 8.60 8.52 3kroA1 GLU 174 HA 0.26 -0.00 0.53 -0.75 4.29 4.33 3kroA1 GLU 174 HB2 0.17 0.08 0.13 -0.04 2.09 2.43 3kroA1 GLU 174 HB3 0.22 -0.06 0.03 -0.04 1.99 2.14 3kroA1 GLU 174 HG2 0.49 -0.06 -0.01 -0.04 2.34 2.73 3kroA1 GLU 174 HG3 0.26 0.17 0.05 -0.04 2.34 2.77 3kroA1 PHE 175 H 0.19 0.55 -0.17 -0.55 8.34 8.35 3kroA1 PHE 175 HA 0.17 -0.01 0.37 -0.75 4.62 4.39 3kroA1 PHE 175 HB2 -0.07 -0.00 0.11 -0.04 3.15 3.15 3kroA1 PHE 175 HB3 -0.23 0.18 0.19 -0.04 3.06 3.16 3kroA1 PHE 175 HD2 -0.11 0.01 -0.17 -0.04 7.28 6.97 3kroA1 PHE 175 HE2 -0.22 0.03 -0.15 -0.04 7.38 7.00 3kroA1 PHE 175 HZ -0.46 0.02 -0.08 -0.04 7.32 6.77 3kroA1 ILE 176 H 0.11 0.53 -0.08 -0.55 8.25 8.26 3kroA1 ILE 176 HA 0.13 0.00 0.43 -0.75 4.18 3.99 3kroA1 ILE 176 HB -0.11 0.10 0.11 -0.04 1.89 1.96 3kroA1 ILE 176 HG12 0.09 -0.01 -0.07 -0.04 1.49 1.45 3kroA1 ILE 176 HG13 0.01 -0.00 0.01 -0.04 1.21 1.19 3kroA1 ILE 176 HG23 0.07 0.02 -0.15 -0.04 0.93 0.83 3kroA1 ILE 176 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 3kroA1 HIS 177 H -0.03 0.58 -0.08 -0.55 8.41 8.33 3kroA1 HIS 177 HA 0.09 0.04 0.45 -0.75 4.63 4.46 3kroA1 HIS 177 HB2 0.19 0.06 0.13 -0.04 3.26 3.61 3kroA1 HIS 177 HB3 0.14 -0.04 0.02 -0.04 3.20 3.28 3kroA1 HIS 177 HD2 0.12 -0.02 -0.06 -0.04 6.97 6.96 3kroA1 HIS 177 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.68 3kroA1 HIS 178 H 0.22 0.78 -0.17 -0.55 8.41 8.70 3kroA1 HIS 178 HA -0.01 -0.06 0.39 -0.75 4.63 4.19 3kroA1 HIS 178 HB2 0.01 0.00 0.12 -0.04 3.26 3.35 3kroA1 HIS 178 HB3 -0.08 0.15 0.17 -0.04 3.20 3.40 3kroA1 HIS 178 HD2 -0.07 0.01 0.05 -0.04 6.97 6.92 3kroA1 HIS 178 HE1 -0.32 0.06 -0.05 -0.04 7.75 7.39 3kroA1 HIS 179 H 0.05 0.60 -0.17 -0.55 8.41 8.34 3kroA1 HIS 179 HA -0.22 0.02 0.45 -0.75 4.63 4.13 3kroA1 HIS 179 HB2 -0.24 0.09 0.12 -0.04 3.26 3.19 3kroA1 HIS 179 HB3 -0.12 -0.03 -0.09 -0.04 3.20 2.92 3kroA1 HIS 179 HD2 -0.09 -0.03 -0.38 -0.04 6.97 6.42 3kroA1 HIS 179 HE1 -0.58 -0.05 -0.05 -0.04 7.75 7.02 3kroA1 LYS 180 H 0.07 0.85 0.10 -0.55 8.42 8.88 3kroA1 LYS 180 HA 0.05 0.05 0.44 -0.75 4.32 4.10 3kroA1 LYS 180 HB2 0.10 -0.03 0.04 -0.04 1.87 1.94 3kroA1 LYS 180 HB3 0.13 0.05 0.06 -0.04 1.79 1.99 3kroA1 LYS 180 HG2 0.09 -0.03 -0.09 -0.04 1.46 1.40 3kroA1 LYS 180 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 3kroA1 LYS 180 HD2 0.09 -0.02 -0.05 -0.04 1.69 1.67 3kroA1 LYS 180 HD3 0.09 0.06 -0.16 -0.04 1.68 1.63 3kroA1 LYS 180 HE2 0.16 0.01 -0.13 -0.04 2.99 2.99 3kroA1 LYS 180 HE3 0.16 -0.03 -0.08 -0.04 2.99 3.01 3kroA1 THR 181 H -0.03 0.36 -0.32 -0.55 8.28 7.74 3kroA1 THR 181 HA -0.04 0.23 1.17 -0.75 4.39 4.99 3kroA1 THR 181 HB 0.01 0.16 0.12 -0.04 4.32 4.57 3kroA1 THR 181 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 3kroA1 ALA 182 H -0.19 0.38 0.16 -0.55 8.40 8.21 3kroA1 ALA 182 HA -0.16 0.04 0.44 -0.75 4.34 3.91 3kroA1 ALA 182 HB3 -0.27 0.01 0.17 -0.04 1.41 1.28 3kroA1 ALA 183 H -0.38 0.46 -0.04 -0.55 8.40 7.89 3kroA1 ALA 183 HA -0.22 0.01 0.41 -0.75 4.34 3.79 3kroA1 ALA 183 HB3 -0.22 0.08 0.22 -0.04 1.41 1.44 3kroA1 LEU 184 H -0.10 0.24 -0.19 -0.55 8.37 7.77 3kroA1 LEU 184 HA -0.05 0.06 0.46 -0.75 4.35 4.06 3kroA1 LEU 184 HB2 -0.02 0.04 0.08 -0.04 1.64 1.70 3kroA1 LEU 184 HB3 -0.05 0.10 0.04 -0.04 1.64 1.69 3kroA1 LEU 184 HG -0.06 -0.06 -0.08 -0.04 1.64 1.40 3kroA1 LEU 184 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 3kroA1 LEU 184 HD23 0.04 0.04 0.01 -0.04 0.89 0.94 3kroA1 LEU 185 H -0.11 0.39 -0.28 -0.55 8.37 7.83 3kroA1 LEU 185 HA -0.08 -0.01 0.52 -0.75 4.35 4.02 3kroA1 LEU 185 HB2 -0.11 0.15 0.05 -0.04 1.64 1.69 3kroA1 LEU 185 HB3 -0.08 -0.07 0.01 -0.04 1.64 1.45 3kroA1 LEU 185 HG -0.14 0.35 0.05 -0.04 1.64 1.86 3kroA1 LEU 185 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 3kroA1 LEU 185 HD23 -0.15 -0.04 -0.06 -0.04 0.89 0.60 3kroA1 GLN 186 H -0.09 0.75 -0.11 -0.55 8.47 8.48 3kroA1 GLN 186 HA -0.01 -0.00 0.51 -0.75 4.36 4.10 3kroA1 GLN 186 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 3kroA1 GLN 186 HB3 -0.07 0.17 0.23 -0.04 2.02 2.31 3kroA1 GLN 186 HG2 -0.01 0.03 -0.28 -0.04 2.40 2.11 3kroA1 GLN 186 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.25 3kroA1 GLN 186 HE21 0.10 -0.03 -0.03 -0.04 6.97 6.97 3kroA1 GLN 186 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 3kroA1 GLY 187 H -0.05 0.70 -0.06 -0.55 8.43 8.48 3kroA1 GLY 187 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3kroA1 GLY 187 HA3 -0.03 0.08 0.29 -0.51 4.01 3.84 3kroA1 SER 188 H -0.04 0.38 -0.38 -0.55 8.46 7.88 3kroA1 SER 188 HA -0.04 0.02 0.30 -0.75 4.49 4.02 3kroA1 SER 188 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 3kroA1 SER 188 HB3 -0.03 0.05 0.06 -0.04 3.93 3.96 3kroA1 VAL 189 H -0.00 0.52 -0.17 -0.55 8.24 8.03 3kroA1 VAL 189 HA -0.00 0.09 0.30 -0.75 4.13 3.76 3kroA1 VAL 189 HB 0.05 0.16 0.13 -0.04 2.12 2.41 3kroA1 VAL 189 HG13 0.06 0.05 -0.14 -0.04 0.97 0.90 3kroA1 VAL 189 HG23 0.06 -0.01 0.01 -0.04 0.95 0.97 3kroA1 VAL 190 H -0.00 0.56 -0.32 -0.55 8.24 7.94 3kroA1 VAL 190 HA 0.01 -0.00 0.37 -0.75 4.13 3.75 3kroA1 VAL 190 HB 0.00 0.10 0.09 -0.04 2.12 2.27 3kroA1 VAL 190 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 3kroA1 VAL 190 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 3kroA1 LEU 191 H -0.01 0.72 -0.07 -0.55 8.37 8.46 3kroA1 LEU 191 HA -0.02 -0.03 0.37 -0.75 4.35 3.91 3kroA1 LEU 191 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 3kroA1 LEU 191 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.50 3kroA1 LEU 191 HG -0.03 0.52 0.06 -0.04 1.64 2.14 3kroA1 LEU 191 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.74 3kroA1 LEU 191 HD23 -0.02 -0.07 0.01 -0.04 0.89 0.77 3kroA1 GLY 192 H -0.02 0.49 -0.23 -0.55 8.43 8.12 3kroA1 GLY 192 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.80 3kroA1 GLY 192 HA3 -0.02 0.25 0.34 -0.51 4.01 4.07 3kroA1 ALA 193 H -0.01 0.57 -0.18 -0.55 8.40 8.23 3kroA1 ALA 193 HA -0.01 0.14 0.25 -0.75 4.34 3.97 3kroA1 ALA 193 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3kroA1 ILE 194 H 0.00 0.64 -0.09 -0.55 8.25 8.25 3kroA1 ILE 194 HA 0.01 0.04 0.46 -0.75 4.18 3.93 3kroA1 ILE 194 HB -0.00 0.11 0.15 -0.04 1.89 2.11 3kroA1 ILE 194 HG12 0.01 -0.04 0.01 -0.04 1.49 1.42 3kroA1 ILE 194 HG13 0.01 0.03 0.07 -0.04 1.21 1.28 3kroA1 ILE 194 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3kroA1 ILE 194 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 3kroA1 LEU 195 H -0.01 0.63 -0.02 -0.55 8.37 8.42 3kroA1 LEU 195 HA -0.01 -0.05 0.25 -0.75 4.35 3.79 3kroA1 LEU 195 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 3kroA1 LEU 195 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 3kroA1 LEU 195 HG -0.02 0.10 0.10 -0.04 1.64 1.78 3kroA1 LEU 195 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 3kroA1 LEU 195 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3kroA1 GLY 196 H -0.01 0.43 -0.54 -0.55 8.43 7.76 3kroA1 GLY 196 HA2 -0.01 -0.06 0.51 -0.51 4.01 3.94 3kroA1 GLY 196 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 3kroA1 GLY 197 H 0.00 0.67 -0.21 -0.55 8.43 8.35 3kroA1 GLY 197 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 3kroA1 GLY 197 HA3 0.00 0.10 0.78 -0.51 4.01 4.38 3kroA1 GLY 198 H 0.01 0.56 0.14 -0.55 8.43 8.59 3kroA1 GLY 198 HA2 0.03 0.03 0.47 -0.51 4.01 4.03 3kroA1 GLY 198 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 3kroA1 LYS 199 H 0.01 0.09 0.23 -0.55 8.42 8.19 3kroA1 LYS 199 HA 0.00 0.15 0.48 -0.75 4.32 4.20 3kroA1 LYS 199 HB2 -0.02 -0.09 0.15 -0.04 1.87 1.87 3kroA1 LYS 199 HB3 -0.01 -0.10 0.18 -0.04 1.79 1.82 3kroA1 LYS 199 HG2 -0.01 0.01 0.11 -0.04 1.46 1.52 3kroA1 LYS 199 HG3 -0.01 0.15 0.13 -0.04 1.46 1.69 3kroA1 LYS 199 HD2 -0.04 -0.05 0.11 -0.04 1.69 1.67 3kroA1 LYS 199 HD3 -0.04 -0.01 0.07 -0.04 1.68 1.67 3kroA1 LYS 199 HE2 -0.02 0.00 0.07 -0.04 2.99 3.00 3kroA1 LYS 199 HE3 -0.01 0.11 0.11 -0.04 2.99 3.15 3kroA1 GLU 200 H 0.00 0.18 0.18 -0.55 8.60 8.42 3kroA1 GLU 200 HA 0.02 0.15 0.43 -0.75 4.29 4.13 3kroA1 GLU 200 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 3kroA1 GLU 200 HB3 0.00 -0.01 0.05 -0.04 1.99 2.00 3kroA1 GLU 200 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 3kroA1 GLU 200 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.24 3kroA1 GLU 201 H -0.00 0.08 -0.15 -0.55 8.60 7.98 3kroA1 GLU 201 HA 0.01 0.10 0.44 -0.75 4.29 4.09 3kroA1 GLU 201 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 3kroA1 GLU 201 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.94 3kroA1 GLU 201 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 3kroA1 GLU 201 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 3kroA1 GLU 202 H 0.00 0.07 -0.29 -0.55 8.60 7.83 3kroA1 GLU 202 HA 0.06 0.10 0.41 -0.75 4.29 4.11 3kroA1 GLU 202 HB2 0.08 0.11 0.08 -0.04 2.09 2.31 3kroA1 GLU 202 HB3 0.29 0.08 -0.02 -0.04 1.99 2.29 3kroA1 GLU 202 HG2 -0.23 0.08 0.01 -0.04 2.34 2.16 3kroA1 GLU 202 HG3 -0.08 -0.13 0.04 -0.04 2.34 2.13 3kroA1 VAL 203 H 0.05 0.56 -0.19 -0.55 8.24 8.11 3kroA1 VAL 203 HA 0.06 0.03 0.28 -0.75 4.13 3.75 3kroA1 VAL 203 HB 0.03 0.07 0.11 -0.04 2.12 2.29 3kroA1 VAL 203 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 3kroA1 VAL 203 HG23 0.03 0.05 -0.14 -0.04 0.95 0.85 3kroA1 ALA 204 H 0.05 0.45 -0.33 -0.55 8.40 8.02 3kroA1 ALA 204 HA 0.04 -0.01 0.39 -0.75 4.34 4.02 3kroA1 ALA 204 HB3 0.03 0.01 0.09 -0.04 1.41 1.51 3kroA1 LYS 205 H 0.09 0.52 -0.07 -0.55 8.42 8.40 3kroA1 LYS 205 HA 0.10 -0.01 0.55 -0.75 4.32 4.21 3kroA1 LYS 205 HB2 0.20 0.09 0.20 -0.04 1.87 2.32 3kroA1 LYS 205 HB3 0.22 0.08 0.08 -0.04 1.79 2.13 3kroA1 LYS 205 HG2 0.08 -0.05 0.12 -0.04 1.46 1.57 3kroA1 LYS 205 HG3 0.06 -0.05 0.08 -0.04 1.46 1.52 3kroA1 LYS 205 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 3kroA1 LYS 205 HD3 0.05 0.19 0.10 -0.04 1.68 1.98 3kroA1 LYS 205 HE2 0.06 0.00 0.03 -0.04 2.99 3.04 3kroA1 LYS 205 HE3 0.03 -0.06 0.00 -0.04 2.99 2.92 3kroA1 LEU 206 H 0.12 0.50 -0.30 -0.55 8.37 8.14 3kroA1 LEU 206 HA 0.10 0.04 0.51 -0.75 4.35 4.24 3kroA1 LEU 206 HB2 0.05 0.13 0.06 -0.04 1.64 1.83 3kroA1 LEU 206 HB3 0.03 -0.07 -0.07 -0.04 1.64 1.49 3kroA1 LEU 206 HG 0.01 0.06 -0.06 -0.04 1.64 1.60 3kroA1 LEU 206 HD13 -0.09 -0.00 -0.05 -0.04 0.93 0.74 3kroA1 LEU 206 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.51 3kroA1 ARG 207 H 0.07 0.47 -0.11 -0.55 8.46 8.34 3kroA1 ARG 207 HA 0.05 0.02 0.46 -0.75 4.34 4.12 3kroA1 ARG 207 HB2 0.04 0.09 0.12 -0.04 1.90 2.12 3kroA1 ARG 207 HB3 0.05 0.08 0.10 -0.04 1.80 1.98 3kroA1 ARG 207 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.56 3kroA1 ARG 207 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 3kroA1 ARG 207 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 3kroA1 ARG 207 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 3kroA1 LYS 208 H 0.08 0.49 -0.19 -0.55 8.42 8.24 3kroA1 LYS 208 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 3kroA1 LYS 208 HB2 0.08 0.15 0.16 -0.04 1.87 2.21 3kroA1 LYS 208 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.73 3kroA1 LYS 208 HG2 0.03 -0.06 0.01 -0.04 1.46 1.41 3kroA1 LYS 208 HG3 0.05 0.11 0.04 -0.04 1.46 1.62 3kroA1 LYS 208 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.62 3kroA1 LYS 208 HD3 0.05 0.03 -0.01 -0.04 1.68 1.70 3kroA1 LYS 208 HE2 0.04 0.05 -0.07 -0.04 2.99 2.97 3kroA1 LYS 208 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 3kroA1 PHE 209 H 0.19 0.55 -0.12 -0.55 8.34 8.41 3kroA1 PHE 209 HA -0.02 -0.01 0.45 -0.75 4.62 4.28 3kroA1 PHE 209 HB2 -0.02 0.09 0.15 -0.04 3.15 3.33 3kroA1 PHE 209 HB3 -0.03 0.12 0.23 -0.04 3.06 3.34 3kroA1 PHE 209 HD2 -0.05 0.13 -0.06 -0.04 7.28 7.26 3kroA1 PHE 209 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.14 3kroA1 PHE 209 HZ -0.07 0.06 -0.01 -0.04 7.32 7.27 3kroA1 ALA 210 H 0.13 0.69 -0.15 -0.55 8.40 8.52 3kroA1 ALA 210 HA -0.29 -0.03 0.27 -0.75 4.34 3.54 3kroA1 ALA 210 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 3kroA1 ASN 211 H -0.02 0.57 -0.14 -0.55 8.53 8.39 3kroA1 ASN 211 HA -0.03 -0.03 0.46 -0.75 4.76 4.41 3kroA1 ASN 211 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 3kroA1 ASN 211 HB3 0.09 -0.08 0.05 -0.04 2.79 2.81 3kroA1 ASN 211 HD21 0.08 -0.04 -0.06 -0.04 7.03 6.97 3kroA1 ASN 211 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.66 3kroA1 CYS 212 H -0.12 0.65 -0.18 -0.55 8.50 8.32 3kroA1 CYS 212 HA -0.12 -0.01 0.51 -0.75 4.58 4.20 3kroA1 CYS 212 HB2 -0.18 0.16 0.24 -0.04 2.97 3.14 3kroA1 CYS 212 HB3 -0.16 0.07 0.10 -0.04 2.97 2.93 3kroA1 ILE 213 H -0.36 0.62 0.04 -0.55 8.25 8.00 3kroA1 ILE 213 HA -0.23 0.03 0.35 -0.75 4.18 3.58 3kroA1 ILE 213 HB -0.21 -0.04 0.03 -0.04 1.89 1.62 3kroA1 ILE 213 HG12 -0.51 0.11 0.08 -0.04 1.49 1.12 3kroA1 ILE 213 HG13 -0.23 0.04 -0.20 -0.04 1.21 0.77 3kroA1 ILE 213 HG23 -0.59 0.03 0.01 -0.04 0.93 0.33 3kroA1 ILE 213 HD13 -0.33 -0.02 -0.09 -0.04 0.88 0.39 3kroA1 GLY 214 H -0.16 0.57 -0.37 -0.55 8.43 7.92 3kroA1 GLY 214 HA2 -0.09 0.02 0.35 -0.51 4.01 3.77 3kroA1 GLY 214 HA3 -0.10 0.02 0.29 -0.51 4.01 3.71 3kroA1 LEU 215 H -0.08 0.54 -0.14 -0.55 8.37 8.14 3kroA1 LEU 215 HA -0.01 -0.01 0.47 -0.75 4.35 4.05 3kroA1 LEU 215 HB2 -0.00 0.14 0.16 -0.04 1.64 1.90 3kroA1 LEU 215 HB3 -0.18 0.07 0.11 -0.04 1.64 1.60 3kroA1 LEU 215 HG -0.03 -0.08 0.00 -0.04 1.64 1.49 3kroA1 LEU 215 HD13 0.24 -0.01 -0.01 -0.04 0.93 1.11 3kroA1 LEU 215 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.94 3kroA1 LEU 216 H -0.18 0.76 -0.07 -0.55 8.37 8.33 3kroA1 LEU 216 HA -0.31 -0.06 0.35 -0.75 4.35 3.58 3kroA1 LEU 216 HB2 -0.23 0.05 0.04 -0.04 1.64 1.46 3kroA1 LEU 216 HB3 -0.15 0.09 0.10 -0.04 1.64 1.64 3kroA1 LEU 216 HG -0.18 0.03 -0.35 -0.04 1.64 1.11 3kroA1 LEU 216 HD13 -0.25 -0.01 0.09 -0.04 0.93 0.72 3kroA1 LEU 216 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.57 3kroA1 PHE 217 H 0.03 0.48 -0.47 -0.55 8.34 7.84 3kroA1 PHE 217 HA -0.12 0.09 0.42 -0.75 4.62 4.25 3kroA1 PHE 217 HB2 -0.10 0.06 0.11 -0.04 3.15 3.18 3kroA1 PHE 217 HB3 -0.11 0.14 0.11 -0.04 3.06 3.17 3kroA1 PHE 217 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.10 3kroA1 PHE 217 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.30 3kroA1 PHE 217 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 3kroA1 GLN 218 H -0.02 0.35 -0.10 -0.55 8.47 8.17 3kroA1 GLN 218 HA -0.20 0.06 0.44 -0.75 4.36 3.91 3kroA1 GLN 218 HB2 -0.24 0.05 0.11 -0.04 2.15 2.04 3kroA1 GLN 218 HB3 -0.82 -0.04 0.06 -0.04 2.02 1.18 3kroA1 GLN 218 HG2 0.05 0.11 0.09 -0.04 2.40 2.61 3kroA1 GLN 218 HG3 -0.25 -0.05 0.06 -0.04 2.39 2.11 3kroA1 GLN 218 HE21 0.06 0.02 -0.02 -0.04 6.97 6.99 3kroA1 GLN 218 HE22 -0.22 -0.04 0.06 -0.04 7.69 7.45 3kroA1 VAL 219 H -0.25 0.55 -0.16 -0.55 8.24 7.83 3kroA1 VAL 219 HA -0.25 -0.07 0.47 -0.75 4.13 3.53 3kroA1 VAL 219 HB -0.37 0.13 0.16 -0.04 2.12 2.00 3kroA1 VAL 219 HG13 -0.24 -0.04 -0.03 -0.04 0.97 0.62 3kroA1 VAL 219 HG23 -1.07 0.02 -0.02 -0.04 0.95 -0.16 3kroA1 VAL 220 H -0.24 0.68 0.02 -0.55 8.24 8.15 3kroA1 VAL 220 HA -0.14 -0.05 0.31 -0.75 4.13 3.50 3kroA1 VAL 220 HB -0.30 0.08 0.16 -0.04 2.12 2.03 3kroA1 VAL 220 HG13 -0.18 0.04 -0.09 -0.04 0.97 0.70 3kroA1 VAL 220 HG23 -0.20 0.03 0.12 -0.04 0.95 0.86 3kroA1 ASP 221 H -0.36 0.54 -0.29 -0.55 8.40 7.74 3kroA1 ASP 221 HA -0.23 0.01 0.41 -0.75 4.63 4.08 3kroA1 ASP 221 HB2 -0.60 0.30 0.19 -0.04 2.71 2.55 3kroA1 ASP 221 HB3 -0.18 0.02 0.02 -0.04 2.70 2.53 3kroA1 ASP 222 H -0.03 0.59 -0.19 -0.55 8.40 8.22 3kroA1 ASP 222 HA 0.03 0.04 0.59 -0.75 4.63 4.54 3kroA1 ASP 222 HB2 0.20 0.16 0.27 -0.04 2.71 3.30 3kroA1 ASP 222 HB3 0.13 -0.17 0.07 -0.04 2.70 2.69 3kroA1 ILE 223 H -0.02 0.56 -0.04 -0.55 8.25 8.20 3kroA1 ILE 223 HA 0.02 -0.08 0.40 -0.75 4.18 3.76 3kroA1 ILE 223 HB -0.04 0.22 0.13 -0.04 1.89 2.16 3kroA1 ILE 223 HG12 0.02 -0.14 -0.04 -0.04 1.49 1.30 3kroA1 ILE 223 HG13 -0.00 0.12 -0.04 -0.04 1.21 1.25 3kroA1 ILE 223 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3kroA1 ILE 223 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.55 3kroA1 LEU 224 H -0.05 0.62 -0.22 -0.55 8.37 8.16 3kroA1 LEU 224 HA -0.03 0.04 0.33 -0.75 4.35 3.94 3kroA1 LEU 224 HB2 -0.07 0.09 0.11 -0.04 1.64 1.73 3kroA1 LEU 224 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 3kroA1 LEU 224 HG -0.09 0.22 0.00 -0.04 1.64 1.73 3kroA1 LEU 224 HD13 -0.11 -0.02 -0.25 -0.04 0.93 0.51 3kroA1 LEU 224 HD23 -0.04 0.06 -0.06 -0.04 0.89 0.80 3kroA1 ASP 225 H -0.02 0.43 -0.15 -0.55 8.40 8.12 3kroA1 ASP 225 HA -0.00 0.02 0.32 -0.75 4.63 4.22 3kroA1 ASP 225 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 3kroA1 ASP 225 HB3 0.01 -0.06 0.07 -0.04 2.70 2.68 3kroA1 VAL 226 H 0.00 0.28 -0.68 -0.55 8.24 7.30 3kroA1 VAL 226 HA 0.01 0.12 0.78 -0.75 4.13 4.29 3kroA1 VAL 226 HB 0.02 0.15 0.16 -0.04 2.12 2.41 3kroA1 VAL 226 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 3kroA1 VAL 226 HG23 0.02 -0.04 -0.00 -0.04 0.95 0.89 3kroA1 THR 227 H -0.00 0.55 0.07 -0.55 8.28 8.35 3kroA1 THR 227 HA 0.00 0.06 0.66 -0.75 4.39 4.36 3kroA1 THR 227 HB -0.00 -0.05 0.21 -0.04 4.32 4.43 3kroA1 THR 227 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 3kroA1 LYS 228 H 0.00 0.20 -0.86 -0.55 8.42 7.21 3kroA1 LYS 228 HA -0.00 0.13 0.39 -0.75 4.32 4.09 3kroA1 LYS 228 HB2 0.00 -0.08 0.04 -0.04 1.87 1.79 3kroA1 LYS 228 HB3 0.00 0.16 -0.00 -0.04 1.79 1.91 3kroA1 LYS 228 HG2 0.00 0.10 -0.08 -0.04 1.46 1.45 3kroA1 LYS 228 HG3 0.01 -0.10 0.02 -0.04 1.46 1.35 3kroA1 LYS 228 HD2 0.01 0.19 0.16 -0.04 1.69 2.00 3kroA1 LYS 228 HD3 0.01 -0.07 0.09 -0.04 1.68 1.66 3kroA1 LYS 228 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 3kroA1 LYS 228 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 3kroA1 LYS 245 HA 0.00 -0.04 0.21 -0.75 4.32 3.74 3kroA1 LYS 245 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 3kroA1 LYS 245 HB3 0.00 -0.05 -0.08 -0.04 1.79 1.63 3kroA1 LYS 245 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3kroA1 LYS 245 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 3kroA1 LYS 245 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 3kroA1 LYS 245 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 3kroA1 LYS 245 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 3kroA1 LYS 245 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3kroA1 THR 246 H 0.00 0.21 0.15 -0.55 8.28 8.09 3kroA1 THR 246 HA -0.02 0.18 0.90 -0.75 4.39 4.70 3kroA1 THR 246 HB -0.04 -0.07 -0.03 -0.04 4.32 4.14 3kroA1 THR 246 HG23 -0.07 0.00 -0.06 -0.04 1.22 1.05 3kroA1 THR 247 H -0.04 0.25 0.18 -0.55 8.28 8.12 3kroA1 THR 247 HA -0.05 0.20 0.69 -0.75 4.39 4.47 3kroA1 THR 247 HB 0.06 0.01 0.12 -0.04 4.32 4.47 3kroA1 THR 247 HG23 0.03 0.03 -0.34 -0.04 1.22 0.90 3kroA1 TYR 248 H 0.07 0.25 0.13 -0.55 8.29 8.19 3kroA1 TYR 248 HA 0.08 0.07 0.48 -0.75 4.56 4.43 3kroA1 TYR 248 HB2 0.08 0.08 0.13 -0.04 3.06 3.31 3kroA1 TYR 248 HB3 0.11 -0.00 0.02 -0.04 2.98 3.06 3kroA1 TYR 248 HD2 0.12 0.05 0.01 -0.04 7.15 7.29 3kroA1 TYR 248 HE2 0.23 0.01 -0.13 -0.04 6.85 6.92 3kroA1 PRO 249 HA 0.08 -0.01 0.19 -0.51 4.44 4.19 3kroA1 PRO 249 HB2 0.04 0.11 -0.06 -0.04 2.28 2.33 3kroA1 PRO 249 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 3kroA1 PRO 249 HG2 0.06 0.26 -0.13 -0.04 2.03 2.18 3kroA1 PRO 249 HG3 0.08 0.02 -0.16 -0.04 2.03 1.93 3kroA1 PRO 249 HD2 0.08 0.10 -0.04 -0.04 3.68 3.78 3kroA1 PRO 249 HD3 0.19 0.07 0.06 -0.04 3.65 3.93 3kroA1 LYS 250 H 0.03 0.15 -0.36 -0.55 8.42 7.68 3kroA1 LYS 250 HA 0.01 0.12 0.50 -0.75 4.32 4.19 3kroA1 LYS 250 HB2 -0.01 -0.13 0.12 -0.04 1.87 1.82 3kroA1 LYS 250 HB3 -0.00 0.09 0.11 -0.04 1.79 1.95 3kroA1 LYS 250 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 3kroA1 LYS 250 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 3kroA1 LYS 250 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.56 3kroA1 LYS 250 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 3kroA1 LYS 250 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3kroA1 LYS 250 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 3kroA1 LEU 251 H 0.02 0.21 -0.33 -0.55 8.37 7.72 3kroA1 LEU 251 HA -0.00 0.20 0.86 -0.75 4.35 4.66 3kroA1 LEU 251 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 3kroA1 LEU 251 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 3kroA1 LEU 251 HG -0.06 0.02 -0.06 -0.04 1.64 1.50 3kroA1 LEU 251 HD13 -0.10 -0.04 -0.26 -0.04 0.93 0.49 3kroA1 LEU 251 HD23 -0.02 0.06 0.02 -0.04 0.89 0.90 3kroA1 ILE 252 H 0.05 0.50 0.12 -0.55 8.25 8.38 3kroA1 ILE 252 HA 0.01 0.22 0.94 -0.75 4.18 4.60 3kroA1 ILE 252 HB 0.01 -0.08 0.12 -0.04 1.89 1.90 3kroA1 ILE 252 HG12 0.14 -0.04 0.03 -0.04 1.49 1.58 3kroA1 ILE 252 HG13 0.11 0.18 -0.14 -0.04 1.21 1.32 3kroA1 ILE 252 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 3kroA1 ILE 252 HD13 0.04 -0.05 -0.24 -0.04 0.88 0.60 3kroA1 GLY 253 H 0.04 0.32 0.03 -0.55 8.43 8.28 3kroA1 GLY 253 HA2 0.03 0.19 0.49 -0.51 4.01 4.21 3kroA1 GLY 253 HA3 0.03 0.07 0.60 -0.51 4.01 4.20 3kroA1 VAL 254 H 0.03 0.23 0.19 -0.55 8.24 8.14 3kroA1 VAL 254 HA 0.05 0.08 0.40 -0.75 4.13 3.90 3kroA1 VAL 254 HB 0.02 0.00 0.13 -0.04 2.12 2.23 3kroA1 VAL 254 HG13 0.02 0.03 -0.04 -0.04 0.97 0.93 3kroA1 VAL 254 HG23 0.03 0.03 0.07 -0.04 0.95 1.03 3kroA1 GLU 255 H 0.02 0.12 -0.04 -0.55 8.60 8.15 3kroA1 GLU 255 HA 0.02 0.10 0.32 -0.75 4.29 3.98 3kroA1 GLU 255 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 3kroA1 GLU 255 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 3kroA1 GLU 255 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3kroA1 GLU 255 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 3kroA1 LYS 256 H 0.03 0.20 -0.26 -0.55 8.42 7.83 3kroA1 LYS 256 HA 0.03 0.03 0.46 -0.75 4.32 4.09 3kroA1 LYS 256 HB2 0.02 0.49 0.15 -0.04 1.87 2.48 3kroA1 LYS 256 HB3 0.00 -0.05 0.00 -0.04 1.79 1.71 3kroA1 LYS 256 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3kroA1 LYS 256 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.34 3kroA1 LYS 256 HD2 0.01 0.17 0.11 -0.04 1.69 1.93 3kroA1 LYS 256 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.68 3kroA1 LYS 256 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3kroA1 LYS 256 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 3kroA1 SER 257 H 0.06 0.48 -0.30 -0.55 8.46 8.15 3kroA1 SER 257 HA 0.14 0.00 0.41 -0.75 4.49 4.30 3kroA1 SER 257 HB2 0.07 0.06 0.10 -0.04 3.95 4.13 3kroA1 SER 257 HB3 0.08 -0.03 -0.05 -0.04 3.93 3.88 3kroA1 LYS 258 H 0.04 0.66 -0.19 -0.55 8.42 8.38 3kroA1 LYS 258 HA 0.00 0.07 0.51 -0.75 4.32 4.14 3kroA1 LYS 258 HB2 0.02 0.15 0.16 -0.04 1.87 2.16 3kroA1 LYS 258 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 3kroA1 LYS 258 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 3kroA1 LYS 258 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 3kroA1 LYS 258 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 3kroA1 LYS 258 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 3kroA1 LYS 258 HE2 0.01 0.06 -0.01 -0.04 2.99 3.00 3kroA1 LYS 258 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 3kroA1 GLU 259 H 0.05 0.38 -0.14 -0.55 8.60 8.35 3kroA1 GLU 259 HA 0.04 0.05 0.46 -0.75 4.29 4.09 3kroA1 GLU 259 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 3kroA1 GLU 259 HB3 0.05 0.06 0.17 -0.04 1.99 2.24 3kroA1 GLU 259 HG2 0.06 -0.01 -0.29 -0.04 2.34 2.06 3kroA1 GLU 259 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 3kroA1 PHE 260 H 0.17 0.58 -0.19 -0.55 8.34 8.35 3kroA1 PHE 260 HA -0.04 0.00 0.45 -0.75 4.62 4.29 3kroA1 PHE 260 HB2 -0.02 0.07 0.13 -0.04 3.15 3.28 3kroA1 PHE 260 HB3 -0.09 0.13 0.16 -0.04 3.06 3.22 3kroA1 PHE 260 HD2 -0.14 -0.01 0.03 -0.04 7.28 7.11 3kroA1 PHE 260 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.26 3kroA1 PHE 260 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 3kroA1 ALA 261 H 0.00 0.49 -0.23 -0.55 8.40 8.11 3kroA1 ALA 261 HA -0.31 -0.03 0.33 -0.75 4.34 3.58 3kroA1 ALA 261 HB3 -0.13 0.05 0.13 -0.04 1.41 1.41 3kroA1 ASP 262 H -0.03 0.54 -0.23 -0.55 8.40 8.13 3kroA1 ASP 262 HA -0.07 0.02 0.44 -0.75 4.63 4.26 3kroA1 ASP 262 HB2 0.02 0.11 0.19 -0.04 2.71 2.98 3kroA1 ASP 262 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 3kroA1 ARG 263 H 0.01 0.59 -0.14 -0.55 8.46 8.37 3kroA1 ARG 263 HA 0.00 -0.01 0.44 -0.75 4.34 4.01 3kroA1 ARG 263 HB2 0.13 0.11 0.17 -0.04 1.90 2.28 3kroA1 ARG 263 HB3 0.07 -0.07 0.01 -0.04 1.80 1.77 3kroA1 ARG 263 HG2 0.04 -0.05 0.03 -0.04 1.67 1.65 3kroA1 ARG 263 HG3 0.07 0.20 0.03 -0.04 1.67 1.94 3kroA1 ARG 263 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 3kroA1 ARG 263 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.18 3kroA1 LEU 264 H -0.18 0.64 -0.16 -0.55 8.37 8.12 3kroA1 LEU 264 HA -0.15 -0.03 0.45 -0.75 4.35 3.86 3kroA1 LEU 264 HB2 -0.33 0.18 0.21 -0.04 1.64 1.66 3kroA1 LEU 264 HB3 -0.28 0.01 0.03 -0.04 1.64 1.36 3kroA1 LEU 264 HG -0.82 0.12 0.02 -0.04 1.64 0.92 3kroA1 LEU 264 HD13 -0.86 -0.03 -0.16 -0.04 0.93 -0.17 3kroA1 LEU 264 HD23 -0.27 -0.01 0.06 -0.04 0.89 0.63 3kroA1 ASN 265 H -0.15 0.56 -0.15 -0.55 8.53 8.25 3kroA1 ASN 265 HA -0.15 -0.01 0.34 -0.75 4.76 4.19 3kroA1 ASN 265 HB2 -0.21 0.11 0.10 -0.04 2.88 2.84 3kroA1 ASN 265 HB3 -0.12 0.10 0.12 -0.04 2.79 2.84 3kroA1 ASN 265 HD21 -0.26 -0.05 -0.09 -0.04 7.03 6.59 3kroA1 ASN 265 HD22 -0.26 0.03 -0.05 -0.04 7.74 7.41 3kroA1 ARG 266 H -0.06 0.57 -0.09 -0.55 8.46 8.33 3kroA1 ARG 266 HA -0.02 0.02 0.42 -0.75 4.34 4.01 3kroA1 ARG 266 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.94 3kroA1 ARG 266 HB3 -0.01 0.10 0.17 -0.04 1.80 2.02 3kroA1 ARG 266 HG2 -0.00 0.00 -0.37 -0.04 1.67 1.25 3kroA1 ARG 266 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 3kroA1 ARG 266 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 3kroA1 ARG 266 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 3kroA1 GLU 267 H -0.03 0.59 -0.17 -0.55 8.60 8.44 3kroA1 GLU 267 HA 0.01 0.00 0.44 -0.75 4.29 3.98 3kroA1 GLU 267 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 3kroA1 GLU 267 HB3 -0.03 0.08 0.13 -0.04 1.99 2.13 3kroA1 GLU 267 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 3kroA1 GLU 267 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.17 3kroA1 ALA 268 H -0.05 0.68 -0.09 -0.55 8.40 8.40 3kroA1 ALA 268 HA 0.04 -0.02 0.43 -0.75 4.34 4.03 3kroA1 ALA 268 HB3 -0.15 0.03 0.13 -0.04 1.41 1.37 3kroA1 GLN 269 H 0.03 0.59 -0.16 -0.55 8.47 8.38 3kroA1 GLN 269 HA 0.08 -0.02 0.35 -0.75 4.36 4.03 3kroA1 GLN 269 HB2 0.00 0.11 0.13 -0.04 2.15 2.35 3kroA1 GLN 269 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 3kroA1 GLN 269 HG2 0.05 -0.08 0.04 -0.04 2.40 2.37 3kroA1 GLN 269 HG3 0.01 0.18 0.11 -0.04 2.39 2.65 3kroA1 GLN 269 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.81 3kroA1 GLN 269 HE22 -0.06 -0.04 -0.07 -0.04 7.69 7.48 3kroA1 GLU 270 H 0.02 0.44 -0.36 -0.55 8.60 8.16 3kroA1 GLU 270 HA -0.02 -0.02 0.39 -0.75 4.29 3.89 3kroA1 GLU 270 HB2 0.02 0.19 0.22 -0.04 2.09 2.49 3kroA1 GLU 270 HB3 0.00 -0.10 0.04 -0.04 1.99 1.89 3kroA1 GLU 270 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.25 3kroA1 GLU 270 HG3 -0.00 0.37 0.08 -0.04 2.34 2.75 3kroA1 GLN 271 H 0.08 0.53 -0.27 -0.55 8.47 8.27 3kroA1 GLN 271 HA 0.08 -0.02 0.40 -0.75 4.36 4.07 3kroA1 GLN 271 HB2 0.19 0.13 0.13 -0.04 2.15 2.56 3kroA1 GLN 271 HB3 0.16 -0.02 0.13 -0.04 2.02 2.25 3kroA1 GLN 271 HG2 0.11 0.25 0.09 -0.04 2.40 2.81 3kroA1 GLN 271 HG3 0.13 -0.13 0.05 -0.04 2.39 2.40 3kroA1 GLN 271 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 3kroA1 GLN 271 HE22 0.05 0.29 -0.00 -0.04 7.69 7.98 3kroA1 LEU 272 H 0.05 0.41 -0.36 -0.55 8.37 7.92 3kroA1 LEU 272 HA 0.28 0.07 0.58 -0.75 4.35 4.53 3kroA1 LEU 272 HB2 -0.05 0.15 0.04 -0.04 1.64 1.75 3kroA1 LEU 272 HB3 -0.11 -0.08 0.09 -0.04 1.64 1.50 3kroA1 LEU 272 HG -0.13 0.09 -0.05 -0.04 1.64 1.51 3kroA1 LEU 272 HD13 -0.49 -0.01 -0.10 -0.04 0.93 0.28 3kroA1 LEU 272 HD23 -0.57 -0.00 -0.10 -0.04 0.89 0.17 3kroA1 LEU 273 H -0.02 0.40 -0.38 -0.55 8.37 7.83 3kroA1 LEU 273 HA -0.07 0.03 0.28 -0.75 4.35 3.84 3kroA1 LEU 273 HB2 -0.27 0.17 0.15 -0.04 1.64 1.65 3kroA1 LEU 273 HB3 -0.46 -0.06 -0.03 -0.04 1.64 1.04 3kroA1 LEU 273 HG -0.08 0.08 0.08 -0.04 1.64 1.68 3kroA1 LEU 273 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.80 3kroA1 LEU 273 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 3kroA1 HIS 274 H -0.09 0.14 -0.24 -0.55 8.41 7.67 3kroA1 HIS 274 HA -0.02 0.28 0.93 -0.75 4.63 5.07 3kroA1 HIS 274 HB2 -0.22 0.00 0.04 -0.04 3.26 3.05 3kroA1 HIS 274 HB3 -0.15 -0.03 0.17 -0.04 3.20 3.14 3kroA1 HIS 274 HD2 -0.06 0.00 -0.01 -0.04 6.97 6.86 3kroA1 HIS 274 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 3kroA1 PHE 275 H 0.28 0.37 -0.34 -0.55 8.34 8.09 3kroA1 PHE 275 HA 0.00 0.12 0.73 -0.75 4.62 4.72 3kroA1 PHE 275 HB2 -0.05 0.10 -0.03 -0.04 3.15 3.12 3kroA1 PHE 275 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.06 3kroA1 PHE 275 HD2 -0.06 0.06 -0.03 -0.04 7.28 7.20 3kroA1 PHE 275 HE2 -0.04 0.10 -0.03 -0.04 7.38 7.36 3kroA1 PHE 275 HZ -0.03 0.01 -0.00 -0.04 7.32 7.26 3kroA1 HIS 276 H 0.17 0.19 0.16 -0.55 8.41 8.39 3kroA1 HIS 276 HA 0.04 0.15 0.49 -0.75 4.63 4.55 3kroA1 HIS 276 HB2 0.10 0.07 0.24 -0.04 3.26 3.63 3kroA1 HIS 276 HB3 0.18 -0.15 0.11 -0.04 3.20 3.29 3kroA1 HIS 276 HD2 0.07 0.06 -0.05 -0.04 6.97 7.00 3kroA1 HIS 276 HE1 0.05 0.01 0.04 -0.04 7.75 7.80 3kroA1 PRO 277 HA -0.11 0.14 0.41 -0.51 4.44 4.37 3kroA1 PRO 277 HB2 -0.68 -0.04 0.09 -0.04 2.28 1.61 3kroA1 PRO 277 HB3 -0.20 0.06 0.11 -0.04 2.02 1.95 3kroA1 PRO 277 HG2 -0.17 0.01 0.12 -0.04 2.03 1.95 3kroA1 PRO 277 HG3 -0.08 0.19 0.15 -0.04 2.03 2.25 3kroA1 PRO 277 HD2 -0.29 0.00 0.26 -0.04 3.68 3.61 3kroA1 PRO 277 HD3 0.02 0.28 0.32 -0.04 3.65 4.23 3kroA1 HIS 278 H -0.68 0.13 -0.18 -0.55 8.41 7.13 3kroA1 HIS 278 HA 0.02 0.10 0.43 -0.75 4.63 4.42 3kroA1 HIS 278 HB2 0.05 0.06 -0.01 -0.04 3.26 3.31 3kroA1 HIS 278 HB3 0.03 0.03 0.08 -0.04 3.20 3.29 3kroA1 HIS 278 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 3kroA1 HIS 278 HE1 -0.09 0.04 0.05 -0.04 7.75 7.71 3kroA1 ARG 279 H 0.12 0.16 -0.25 -0.55 8.46 7.94 3kroA1 ARG 279 HA 0.05 0.11 0.57 -0.75 4.34 4.32 3kroA1 ARG 279 HB2 0.08 0.05 0.15 -0.04 1.90 2.15 3kroA1 ARG 279 HB3 0.00 0.01 0.06 -0.04 1.80 1.84 3kroA1 ARG 279 HG2 0.08 0.04 -0.02 -0.04 1.67 1.73 3kroA1 ARG 279 HG3 0.18 -0.16 -0.03 -0.04 1.67 1.62 3kroA1 ARG 279 HD2 0.15 -0.13 0.13 -0.04 3.22 3.33 3kroA1 ARG 279 HD3 0.03 0.26 0.16 -0.04 3.22 3.63 3kroA1 ALA 280 H -0.03 0.36 -0.23 -0.55 8.40 7.96 3kroA1 ALA 280 HA -0.21 0.07 0.53 -0.75 4.34 3.97 3kroA1 ALA 280 HB3 -0.09 -0.00 0.00 -0.04 1.41 1.28 3kroA1 ALA 281 H -0.07 0.27 -0.35 -0.55 8.40 7.71 3kroA1 ALA 281 HA -0.10 -0.01 0.21 -0.75 4.34 3.69 3kroA1 ALA 281 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 3kroA1 PRO 282 HA -0.22 0.02 0.45 -0.51 4.44 4.18 3kroA1 PRO 282 HB2 -0.23 0.06 -0.03 -0.04 2.28 2.04 3kroA1 PRO 282 HB3 -1.13 -0.02 0.03 -0.04 2.02 0.86 3kroA1 PRO 282 HG2 -0.14 0.08 0.02 -0.04 2.03 1.95 3kroA1 PRO 282 HG3 -0.40 -0.01 0.00 -0.04 2.03 1.58 3kroA1 PRO 282 HD2 -0.11 0.39 -0.39 -0.04 3.68 3.53 3kroA1 PRO 282 HD3 -0.08 0.19 -0.03 -0.04 3.65 3.68 3kroA1 LEU 283 H -0.18 0.48 -0.17 -0.55 8.37 7.95 3kroA1 LEU 283 HA -0.00 0.02 0.52 -0.75 4.35 4.14 3kroA1 LEU 283 HB2 -0.39 0.19 0.14 -0.04 1.64 1.54 3kroA1 LEU 283 HB3 -0.82 -0.04 -0.01 -0.04 1.64 0.74 3kroA1 LEU 283 HG -0.19 0.02 -0.04 -0.04 1.64 1.38 3kroA1 LEU 283 HD13 -0.51 0.01 -0.08 -0.04 0.93 0.31 3kroA1 LEU 283 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 3kroA1 ILE 284 H -0.14 0.59 -0.09 -0.55 8.25 8.06 3kroA1 ILE 284 HA -0.00 0.03 0.36 -0.75 4.18 3.81 3kroA1 ILE 284 HB -0.10 0.14 0.05 -0.04 1.89 1.93 3kroA1 ILE 284 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.36 3kroA1 ILE 284 HG13 -0.12 0.08 -0.08 -0.04 1.21 1.06 3kroA1 ILE 284 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.67 3kroA1 ILE 284 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.67 3kroA1 ALA 285 H -0.16 0.54 -0.23 -0.55 8.40 8.01 3kroA1 ALA 285 HA -0.26 0.03 0.43 -0.75 4.34 3.79 3kroA1 ALA 285 HB3 -0.34 0.03 0.08 -0.04 1.41 1.14 3kroA1 LEU 286 H -0.21 0.47 -0.24 -0.55 8.37 7.85 3kroA1 LEU 286 HA -0.33 -0.01 0.45 -0.75 4.35 3.71 3kroA1 LEU 286 HB2 0.24 0.00 0.09 -0.04 1.64 1.93 3kroA1 LEU 286 HB3 0.10 0.13 0.17 -0.04 1.64 2.00 3kroA1 LEU 286 HG 0.08 0.01 -0.39 -0.04 1.64 1.30 3kroA1 LEU 286 HD13 0.23 -0.02 0.01 -0.04 0.93 1.11 3kroA1 LEU 286 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.93 3kroA1 ALA 287 H 0.01 0.58 -0.18 -0.55 8.40 8.27 3kroA1 ALA 287 HA -0.09 0.00 0.47 -0.75 4.34 3.97 3kroA1 ALA 287 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3kroA1 ASN 288 H -0.11 0.51 -0.13 -0.55 8.53 8.25 3kroA1 ASN 288 HA -0.28 0.01 0.41 -0.75 4.76 4.15 3kroA1 ASN 288 HB2 -0.08 0.09 0.14 -0.04 2.88 2.99 3kroA1 ASN 288 HB3 0.11 -0.05 0.00 -0.04 2.79 2.81 3kroA1 ASN 288 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 3kroA1 ASN 288 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.64 3kroA1 TYR 289 H -0.11 0.46 -0.32 -0.55 8.29 7.76 3kroA1 TYR 289 HA -0.03 -0.01 0.31 -0.75 4.56 4.08 3kroA1 TYR 289 HB2 -0.31 0.00 0.09 -0.04 3.06 2.81 3kroA1 TYR 289 HB3 -0.15 0.07 0.19 -0.04 2.98 3.04 3kroA1 TYR 289 HD2 0.15 0.02 -0.12 -0.04 7.15 7.17 3kroA1 TYR 289 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 3kroA1 ILE 290 H 0.04 0.65 -0.09 -0.55 8.25 8.30 3kroA1 ILE 290 HA -0.02 -0.00 0.43 -0.75 4.18 3.83 3kroA1 ILE 290 HB -0.04 0.08 0.13 -0.04 1.89 2.02 3kroA1 ILE 290 HG12 0.27 -0.07 0.02 -0.04 1.49 1.67 3kroA1 ILE 290 HG13 0.22 0.08 0.08 -0.04 1.21 1.55 3kroA1 ILE 290 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 3kroA1 ILE 290 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 3kroA1 ALA 291 H -0.27 0.44 -0.28 -0.55 8.40 7.74 3kroA1 ALA 291 HA -0.28 0.02 0.41 -0.75 4.34 3.73 3kroA1 ALA 291 HB3 -0.64 -0.03 0.04 -0.04 1.41 0.74 3kroA1 TYR 292 H -0.27 0.52 -0.07 -0.55 8.29 7.92 3kroA1 TYR 292 HA -0.10 0.22 0.96 -0.75 4.56 4.88 3kroA1 TYR 292 HB2 -0.09 0.01 0.02 -0.04 3.06 2.95 3kroA1 TYR 292 HB3 -0.07 -0.07 0.08 -0.04 2.98 2.87 3kroA1 TYR 292 HD2 -0.07 0.05 -0.07 -0.04 7.15 7.02 3kroA1 TYR 292 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.68 3kroA1 ARG 293 H -0.26 0.40 -0.14 -0.55 8.46 7.91 3kroA1 ARG 293 HA -0.20 -0.13 0.34 -0.75 4.34 3.59 3kroA1 ARG 293 HB2 -0.26 -0.06 0.03 -0.04 1.90 1.57 3kroA1 ARG 293 HB3 -0.81 0.05 0.14 -0.04 1.80 1.13 3kroA1 ARG 293 HG2 -0.25 0.23 -0.03 -0.04 1.67 1.58 3kroA1 ARG 293 HG3 -0.18 -0.05 -0.18 -0.04 1.67 1.22 3kroA1 ARG 293 HD2 -0.16 -0.10 -0.02 -0.04 3.22 2.90 3kroA1 ARG 293 HD3 -0.11 -0.07 0.06 -0.04 3.22 3.06 3kroA1 ASP 294 H -0.05 -0.01 0.17 -0.55 8.40 7.95 3kroA1 ASP 294 HA -0.03 0.23 0.68 -0.75 4.63 4.76 3kroA1 ASP 294 HB2 -0.00 -0.08 0.07 -0.04 2.71 2.66 3kroA1 ASP 294 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 3kroA1 ASN 295 H -0.03 0.07 -0.12 -0.55 8.53 7.90 3kroA1 ASN 295 HA -0.02 0.25 0.39 -0.75 4.76 4.62 3kroA1 ASN 295 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 3kroA1 ASN 295 HB3 0.01 0.09 -0.18 -0.04 2.79 2.67 3kroA1 ASN 295 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.01 3kroA1 ASN 295 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76