============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 3 1.000 20.367 32.035 44.233 -99.200 -91.000 TYR 35 0.840 47.721 0.538 46.743 -99.200 -91.000 HIS 125 0.900 23.336 -20.551 36.019 -99.200 -91.000 TYR 148 0.840 6.224 -24.566 9.781 -99.200 -91.000 HIS 150 0.900 9.812 -16.233 3.024 -99.200 -91.000 TRP 159 1.040 12.115 -32.014 18.636 -99.200 -91.000 TRP6 159 1.020 11.264 -29.875 19.182 -99.200 -91.000 PHE 162 1.000 13.080 -25.147 16.378 -99.200 -91.000 HIS 166 0.900 16.609 -21.950 18.517 -99.200 -91.000 PHE 228 1.000 35.647 -2.838 32.442 -99.200 -91.000 HIS 242 0.900 22.273 -16.048 19.023 -99.200 -91.000 PHE 253 1.000 7.816 -24.719 15.995 -99.200 -91.000 PHE 258 1.000 2.120 -23.107 13.762 -99.200 -91.000 PHE 260 1.000 4.055 -28.543 14.651 -99.200 -91.000 TYR 267 0.840 10.105 -23.595 33.674 -99.200 -91.000 PHE 294 1.000 18.979 -1.913 21.295 -99.200 -91.000 PHE 311 1.000 36.590 9.168 37.457 -99.200 -91.000 TYR 366 0.840 12.572 -41.562 -9.268 -99.200 -91.000 HIS 386 0.900 -3.251 -28.946 -13.373 -99.200 -91.000 PHE 410 1.000 7.962 -39.511 -12.574 -99.200 -91.000 PHE 418 1.000 5.016 -40.549 -3.965 -99.200 -91.000 TYR 427 0.840 17.512 -32.649 2.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i0aA1 GLY 11 HA2 0.08 -0.03 0.14 -0.51 4.01 3.69 1i0aA1 GLY 11 HA3 0.23 -0.06 0.13 -0.51 4.01 3.81 1i0aA1 ARG 12 H -0.01 0.11 -0.06 -0.55 8.46 7.95 1i0aA1 ARG 12 HA 0.11 0.07 0.46 -0.75 4.34 4.22 1i0aA1 ARG 12 HB2 0.00 0.24 -0.07 -0.04 1.90 2.03 1i0aA1 ARG 12 HB3 -0.07 -0.04 0.01 -0.04 1.80 1.66 1i0aA1 ARG 12 HG2 -0.03 -0.12 -0.23 -0.04 1.67 1.25 1i0aA1 ARG 12 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1i0aA1 ARG 12 HD2 -0.02 0.07 -0.03 -0.04 3.22 3.21 1i0aA1 ARG 12 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1i0aA1 PHE 13 H 0.33 0.25 0.04 -0.55 8.34 8.40 1i0aA1 PHE 13 HA -0.00 0.14 1.01 -0.75 4.62 5.02 1i0aA1 PHE 13 HB2 -0.00 0.03 0.16 -0.04 3.15 3.30 1i0aA1 PHE 13 HB3 -0.00 0.02 0.02 -0.04 3.06 3.06 1i0aA1 PHE 13 HD2 -0.00 -0.04 -0.07 -0.04 7.28 7.13 1i0aA1 PHE 13 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1i0aA1 PHE 13 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 1i0aA1 VAL 14 H 0.00 0.16 0.10 -0.55 8.24 7.95 1i0aA1 VAL 14 HA 0.05 0.23 0.77 -0.75 4.13 4.42 1i0aA1 VAL 14 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 1i0aA1 VAL 14 HG13 0.01 -0.03 0.04 -0.04 0.97 0.95 1i0aA1 VAL 14 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 1i0aA1 GLY 15 H 0.02 0.12 0.07 -0.55 8.43 8.10 1i0aA1 GLY 15 HA2 0.05 0.09 0.27 -0.51 4.01 3.91 1i0aA1 GLY 15 HA3 0.03 0.19 0.97 -0.51 4.01 4.69 1i0aA1 SER 16 H 0.01 0.18 0.03 -0.55 8.46 8.14 1i0aA1 SER 16 HA 0.00 0.24 0.82 -0.75 4.49 4.80 1i0aA1 VAL 17 H 0.00 -0.03 -0.18 -0.55 8.24 7.48 1i0aA1 VAL 17 HA 0.00 0.22 0.66 -0.75 4.13 4.26 1i0aA1 VAL 17 HB 0.00 0.13 -0.17 -0.04 2.12 2.05 1i0aA1 VAL 17 HG13 0.01 -0.11 -0.02 -0.04 0.97 0.80 1i0aA1 VAL 17 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.66 1i0aA1 ASP 18 H 0.00 0.06 0.02 -0.55 8.40 7.93 1i0aA1 ASP 18 HA -0.00 0.06 0.39 -0.75 4.63 4.32 1i0aA1 ASP 18 HB2 -0.02 -0.06 -0.08 -0.04 2.71 2.52 1i0aA1 ASP 18 HB3 -0.01 0.19 0.06 -0.04 2.70 2.89 1i0aA1 PRO 19 HA -0.00 0.13 0.38 -0.51 4.44 4.44 1i0aA1 PRO 19 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 1i0aA1 PRO 19 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1i0aA1 PRO 19 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1i0aA1 PRO 19 HG3 0.00 0.10 0.05 -0.04 2.03 2.15 1i0aA1 PRO 19 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1i0aA1 PRO 19 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 1i0aA1 ILE 20 H -0.00 0.11 -0.24 -0.55 8.25 7.56 1i0aA1 ILE 20 HA -0.00 0.09 0.37 -0.75 4.18 3.88 1i0aA1 ILE 20 HB -0.01 -0.02 0.01 -0.04 1.89 1.83 1i0aA1 ILE 20 HG12 -0.00 0.04 0.03 -0.04 1.49 1.51 1i0aA1 ILE 20 HG13 -0.00 -0.07 0.03 -0.04 1.21 1.12 1i0aA1 ILE 20 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.76 1i0aA1 ILE 20 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 1i0aA1 MET 21 H -0.01 0.35 -0.32 -0.55 8.47 7.94 1i0aA1 MET 21 HA -0.01 0.11 0.48 -0.75 4.52 4.34 1i0aA1 MET 21 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 1i0aA1 MET 21 HB3 -0.01 0.13 0.03 -0.04 2.03 2.14 1i0aA1 MET 21 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 1i0aA1 MET 21 HG3 -0.02 -0.00 0.06 -0.04 2.56 2.56 1i0aA1 MET 21 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1i0aA1 GLU 22 H -0.00 0.43 -0.35 -0.55 8.60 8.13 1i0aA1 GLU 22 HA -0.00 0.08 0.55 -0.75 4.29 4.16 1i0aA1 GLU 22 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 1i0aA1 GLU 22 HB3 -0.00 0.11 0.11 -0.04 1.99 2.17 1i0aA1 GLU 22 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.23 1i0aA1 GLU 22 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.30 1i0aA1 ILE 23 H -0.00 0.27 -0.22 -0.55 8.25 7.74 1i0aA1 ILE 23 HA -0.00 0.10 0.51 -0.75 4.18 4.04 1i0aA1 ILE 23 HB -0.00 -0.03 0.14 -0.04 1.89 1.96 1i0aA1 ILE 23 HG12 -0.01 0.45 0.14 -0.04 1.49 2.03 1i0aA1 ILE 23 HG13 -0.01 0.01 -0.29 -0.04 1.21 0.89 1i0aA1 ILE 23 HG23 -0.00 0.01 0.01 -0.04 0.93 0.90 1i0aA1 ILE 23 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.81 1i0aA1 LEU 24 H -0.01 0.17 -0.76 -0.55 8.37 7.23 1i0aA1 LEU 24 HA -0.01 0.13 0.73 -0.75 4.35 4.45 1i0aA1 LEU 24 HB2 -0.01 0.17 0.04 -0.04 1.64 1.80 1i0aA1 LEU 24 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 1i0aA1 LEU 24 HG -0.01 0.09 -0.04 -0.04 1.64 1.64 1i0aA1 LEU 24 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1i0aA1 LEU 24 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1i0aA1 SER 25 H -0.00 0.25 -0.26 -0.55 8.46 7.89 1i0aA1 SER 25 HA -0.01 0.07 0.66 -0.75 4.49 4.46 1i0aA1 SER 25 HB2 0.00 0.19 0.11 -0.04 3.95 4.21 1i0aA1 SER 25 HB3 0.01 -0.10 0.15 -0.04 3.93 3.94 1i0aA1 SER 26 H 0.00 0.05 0.13 -0.55 8.46 8.10 1i0aA1 SER 26 HA -0.00 -0.02 0.38 -0.75 4.49 4.09 1i0aA1 SER 26 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 1i0aA1 SER 26 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 1i0aA1 SER 27 H -0.00 0.05 0.20 -0.55 8.46 8.16 1i0aA1 SER 27 HA 0.00 0.21 0.51 -0.75 4.49 4.46 1i0aA1 SER 27 HB2 0.00 -0.09 0.13 -0.04 3.95 3.95 1i0aA1 SER 27 HB3 -0.00 0.18 0.15 -0.04 3.93 4.22 1i0aA1 ILE 28 H 0.00 0.23 0.17 -0.55 8.25 8.10 1i0aA1 ILE 28 HA 0.00 0.08 0.36 -0.75 4.18 3.87 1i0aA1 ILE 28 HB 0.00 -0.00 0.09 -0.04 1.89 1.93 1i0aA1 ILE 28 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 1i0aA1 ILE 28 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 1i0aA1 ILE 28 HG23 0.00 0.02 -0.12 -0.04 0.93 0.80 1i0aA1 ILE 28 HD13 0.00 0.03 -0.16 -0.04 0.88 0.71 1i0aA1 SER 29 H 0.00 0.09 -0.20 -0.55 8.46 7.81 1i0aA1 SER 29 HA 0.00 0.14 0.39 -0.75 4.49 4.27 1i0aA1 SER 29 HB2 0.00 0.08 0.02 -0.04 3.95 4.01 1i0aA1 SER 29 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 1i0aA1 THR 30 H 0.00 0.16 -0.42 -0.55 8.28 7.48 1i0aA1 THR 30 HA 0.01 0.13 0.47 -0.75 4.39 4.24 1i0aA1 THR 30 HB 0.01 0.17 0.09 -0.04 4.32 4.54 1i0aA1 THR 30 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 1i0aA1 GLU 31 H 0.01 0.48 -0.06 -0.55 8.60 8.48 1i0aA1 GLU 31 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 1i0aA1 GLU 31 HB2 0.01 0.14 0.08 -0.04 2.09 2.27 1i0aA1 GLU 31 HB3 0.01 -0.19 -0.02 -0.04 1.99 1.75 1i0aA1 GLU 31 HG2 0.01 0.19 -0.12 -0.04 2.34 2.38 1i0aA1 GLU 31 HG3 0.01 0.15 -0.04 -0.04 2.34 2.41 1i0aA1 GLN 32 H 0.01 0.57 -0.25 -0.55 8.47 8.25 1i0aA1 GLN 32 HA 0.01 -0.03 0.34 -0.75 4.36 3.92 1i0aA1 GLN 32 HB2 0.01 0.15 0.04 -0.04 2.15 2.30 1i0aA1 GLN 32 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 1i0aA1 GLN 32 HG2 0.00 0.08 0.07 -0.04 2.40 2.51 1i0aA1 GLN 32 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 1i0aA1 GLN 32 HE21 0.00 0.29 -0.04 -0.04 6.97 7.18 1i0aA1 GLN 32 HE22 0.00 -0.08 -0.04 -0.04 7.69 7.54 1i0aA1 ARG 33 H 0.01 0.38 -0.52 -0.55 8.46 7.77 1i0aA1 ARG 33 HA 0.01 0.07 0.43 -0.75 4.34 4.09 1i0aA1 ARG 33 HB2 0.01 0.20 0.11 -0.04 1.90 2.19 1i0aA1 ARG 33 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 1i0aA1 ARG 33 HG2 0.01 0.18 0.12 -0.04 1.67 1.94 1i0aA1 ARG 33 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 1i0aA1 ARG 33 HD2 0.01 -0.00 0.05 -0.04 3.22 3.23 1i0aA1 ARG 33 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1i0aA1 LEU 34 H 0.01 0.52 -0.39 -0.55 8.37 7.96 1i0aA1 LEU 34 HA 0.01 0.17 0.83 -0.75 4.35 4.61 1i0aA1 LEU 34 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 1i0aA1 LEU 34 HB3 0.01 -0.10 0.08 -0.04 1.64 1.59 1i0aA1 LEU 34 HG 0.02 0.02 -0.27 -0.04 1.64 1.36 1i0aA1 LEU 34 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1i0aA1 LEU 34 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.75 1i0aA1 THR 35 H 0.01 0.53 -0.23 -0.55 8.28 8.04 1i0aA1 THR 35 HA 0.00 -0.01 0.31 -0.75 4.39 3.94 1i0aA1 THR 35 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1i0aA1 THR 35 HG23 0.01 0.06 0.05 -0.04 1.22 1.29 1i0aA1 GLU 36 H 0.01 0.23 -0.13 -0.55 8.60 8.16 1i0aA1 GLU 36 HA 0.00 0.09 0.43 -0.75 4.29 4.06 1i0aA1 GLU 36 HB2 0.01 0.04 0.10 -0.04 2.09 2.19 1i0aA1 GLU 36 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 1i0aA1 GLU 36 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 1i0aA1 GLU 36 HG3 0.01 0.07 0.01 -0.04 2.34 2.38 1i0aA1 VAL 37 H 0.00 0.19 -0.14 -0.55 8.24 7.74 1i0aA1 VAL 37 HA -0.00 0.09 0.39 -0.75 4.13 3.86 1i0aA1 VAL 37 HB -0.01 -0.00 0.07 -0.04 2.12 2.14 1i0aA1 VAL 37 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1i0aA1 VAL 37 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1i0aA1 ASP 38 H 0.00 0.42 -0.46 -0.55 8.40 7.81 1i0aA1 ASP 38 HA -0.01 0.00 0.48 -0.75 4.63 4.35 1i0aA1 ASP 38 HB2 -0.00 0.05 0.03 -0.04 2.71 2.75 1i0aA1 ASP 38 HB3 -0.00 0.16 0.02 -0.04 2.70 2.84 1i0aA1 ILE 39 H 0.00 0.42 -0.19 -0.55 8.25 7.93 1i0aA1 ILE 39 HA 0.00 0.01 0.44 -0.75 4.18 3.88 1i0aA1 ILE 39 HB 0.00 0.12 0.15 -0.04 1.89 2.13 1i0aA1 ILE 39 HG12 0.00 0.58 0.19 -0.04 1.49 2.23 1i0aA1 ILE 39 HG13 0.00 -0.07 -0.06 -0.04 1.21 1.05 1i0aA1 ILE 39 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 1i0aA1 ILE 39 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1i0aA1 GLN 40 H 0.00 0.53 -0.05 -0.55 8.47 8.40 1i0aA1 GLN 40 HA 0.01 0.04 0.41 -0.75 4.36 4.06 1i0aA1 GLN 40 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 1i0aA1 GLN 40 HB3 0.00 0.04 0.00 -0.04 2.02 2.03 1i0aA1 GLN 40 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 1i0aA1 GLN 40 HG3 0.00 0.18 0.04 -0.04 2.39 2.58 1i0aA1 GLN 40 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 1i0aA1 GLN 40 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.60 1i0aA1 ALA 41 H 0.00 0.52 -0.18 -0.55 8.40 8.19 1i0aA1 ALA 41 HA 0.01 0.05 0.36 -0.75 4.34 4.01 1i0aA1 ALA 41 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1i0aA1 SER 42 H 0.01 0.47 -0.35 -0.55 8.46 8.05 1i0aA1 SER 42 HA 0.06 -0.02 0.42 -0.75 4.49 4.21 1i0aA1 SER 42 HB2 0.02 0.16 0.12 -0.04 3.95 4.21 1i0aA1 SER 42 HB3 0.03 -0.06 -0.00 -0.04 3.93 3.86 1i0aA1 MET 43 H 0.03 0.49 -0.24 -0.55 8.47 8.21 1i0aA1 MET 43 HA 0.03 -0.01 0.43 -0.75 4.52 4.21 1i0aA1 MET 43 HB2 0.02 0.18 0.20 -0.04 2.15 2.50 1i0aA1 MET 43 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 1i0aA1 MET 43 HG2 0.01 -0.07 0.05 -0.04 2.63 2.58 1i0aA1 MET 43 HG3 0.01 0.08 0.03 -0.04 2.56 2.64 1i0aA1 MET 43 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1i0aA1 ALA 44 H 0.04 0.54 -0.19 -0.55 8.40 8.24 1i0aA1 ALA 44 HA 0.02 0.04 0.42 -0.75 4.34 4.06 1i0aA1 ALA 44 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1i0aA1 TYR 45 H 0.16 0.51 -0.14 -0.55 8.29 8.27 1i0aA1 TYR 45 HA -0.01 -0.03 0.34 -0.75 4.56 4.11 1i0aA1 TYR 45 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 1i0aA1 TYR 45 HB3 -0.01 0.11 0.08 -0.04 2.98 3.12 1i0aA1 TYR 45 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 1i0aA1 TYR 45 HE2 -0.01 0.06 -0.05 -0.04 6.85 6.80 1i0aA1 ALA 46 H 0.08 0.58 -0.26 -0.55 8.40 8.25 1i0aA1 ALA 46 HA -0.03 0.01 0.41 -0.75 4.34 3.97 1i0aA1 ALA 46 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1i0aA1 LYS 47 H -0.02 0.53 -0.15 -0.55 8.42 8.23 1i0aA1 LYS 47 HA -0.03 -0.02 0.43 -0.75 4.32 3.94 1i0aA1 LYS 47 HB2 -0.02 0.16 0.15 -0.04 1.87 2.12 1i0aA1 LYS 47 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.70 1i0aA1 LYS 47 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 1i0aA1 LYS 47 HG3 -0.01 0.18 0.10 -0.04 1.46 1.69 1i0aA1 LYS 47 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1i0aA1 LYS 47 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1i0aA1 LYS 47 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1i0aA1 LYS 47 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1i0aA1 ALA 48 H -0.10 0.47 -0.29 -0.55 8.40 7.94 1i0aA1 ALA 48 HA -0.08 0.01 0.44 -0.75 4.34 3.95 1i0aA1 ALA 48 HB3 -0.16 0.01 0.08 -0.04 1.41 1.29 1i0aA1 LEU 49 H -0.23 0.50 -0.22 -0.55 8.37 7.87 1i0aA1 LEU 49 HA -0.19 0.05 0.45 -0.75 4.35 3.92 1i0aA1 LEU 49 HB2 -0.15 0.16 0.18 -0.04 1.64 1.79 1i0aA1 LEU 49 HB3 -0.11 -0.12 -0.04 -0.04 1.64 1.34 1i0aA1 LEU 49 HG -0.73 0.17 0.02 -0.04 1.64 1.06 1i0aA1 LEU 49 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1i0aA1 LEU 49 HD23 -0.23 -0.00 -0.02 -0.04 0.89 0.61 1i0aA1 GLU 50 H -0.08 0.50 -0.13 -0.55 8.60 8.35 1i0aA1 GLU 50 HA -0.04 0.14 0.55 -0.75 4.29 4.18 1i0aA1 GLU 50 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.08 1i0aA1 GLU 50 HB3 -0.04 0.12 0.12 -0.04 1.99 2.16 1i0aA1 GLU 50 HG2 -0.02 0.25 -0.14 -0.04 2.34 2.39 1i0aA1 GLU 50 HG3 -0.02 -0.10 -0.16 -0.04 2.34 2.02 1i0aA1 LYS 51 H -0.06 0.42 -0.18 -0.55 8.42 8.05 1i0aA1 LYS 51 HA -0.03 0.03 0.45 -0.75 4.32 4.01 1i0aA1 LYS 51 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.93 1i0aA1 LYS 51 HB3 -0.05 0.12 0.16 -0.04 1.79 1.98 1i0aA1 LYS 51 HG2 -0.03 0.04 -0.06 -0.04 1.46 1.38 1i0aA1 LYS 51 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 1i0aA1 LYS 51 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1i0aA1 LYS 51 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.62 1i0aA1 LYS 51 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.88 1i0aA1 LYS 51 HE3 -0.02 0.04 0.02 -0.04 2.99 2.98 1i0aA1 ALA 52 H -0.06 0.20 -0.52 -0.55 8.40 7.48 1i0aA1 ALA 52 HA -0.03 0.14 0.69 -0.75 4.34 4.38 1i0aA1 ALA 52 HB3 -0.06 -0.00 0.10 -0.04 1.41 1.41 1i0aA1 SER 53 H -0.04 0.37 -0.56 -0.55 8.46 7.69 1i0aA1 SER 53 HA -0.02 0.08 0.30 -0.75 4.49 4.09 1i0aA1 SER 53 HB2 -0.02 -0.01 -0.17 -0.04 3.95 3.71 1i0aA1 SER 53 HB3 -0.02 0.21 0.03 -0.04 3.93 4.12 1i0aA1 ILE 54 H -0.04 0.61 -0.07 -0.55 8.25 8.19 1i0aA1 ILE 54 HA -0.02 0.13 0.68 -0.75 4.18 4.21 1i0aA1 ILE 54 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 1i0aA1 ILE 54 HG12 -0.04 0.12 -0.15 -0.04 1.49 1.37 1i0aA1 ILE 54 HG13 -0.04 -0.06 -0.02 -0.04 1.21 1.04 1i0aA1 ILE 54 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1i0aA1 ILE 54 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 1i0aA1 LEU 55 H -0.04 0.23 -0.15 -0.55 8.37 7.87 1i0aA1 LEU 55 HA -0.01 0.15 0.84 -0.75 4.35 4.57 1i0aA1 LEU 55 HB2 -0.03 -0.03 -0.10 -0.04 1.64 1.43 1i0aA1 LEU 55 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.46 1i0aA1 LEU 55 HG -0.03 -0.00 -0.31 -0.04 1.64 1.25 1i0aA1 LEU 55 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.82 1i0aA1 LEU 55 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 1i0aA1 THR 56 H -0.01 0.08 0.12 -0.55 8.28 7.91 1i0aA1 THR 56 HA -0.01 0.26 0.57 -0.75 4.39 4.45 1i0aA1 THR 56 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1i0aA1 THR 56 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 1i0aA1 LYS 57 H -0.01 0.23 0.18 -0.55 8.42 8.27 1i0aA1 LYS 57 HA -0.01 0.14 0.41 -0.75 4.32 4.11 1i0aA1 LYS 57 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 1i0aA1 LYS 57 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1i0aA1 LYS 57 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 1i0aA1 LYS 57 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1i0aA1 LYS 57 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 1i0aA1 LYS 57 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 1i0aA1 LYS 57 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1i0aA1 LYS 57 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1i0aA1 THR 58 H -0.01 0.08 -0.13 -0.55 8.28 7.67 1i0aA1 THR 58 HA -0.00 0.14 0.43 -0.75 4.39 4.20 1i0aA1 THR 58 HB -0.00 -0.06 0.07 -0.04 4.32 4.28 1i0aA1 THR 58 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.11 1i0aA1 GLU 59 H -0.01 0.04 -0.24 -0.55 8.60 7.84 1i0aA1 GLU 59 HA -0.00 0.08 0.41 -0.75 4.29 4.02 1i0aA1 GLU 59 HB2 -0.01 0.06 0.08 -0.04 2.09 2.19 1i0aA1 GLU 59 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 1i0aA1 GLU 59 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1i0aA1 GLU 59 HG3 -0.00 -0.11 0.07 -0.04 2.34 2.26 1i0aA1 LEU 60 H -0.01 0.49 -0.30 -0.55 8.37 8.00 1i0aA1 LEU 60 HA -0.01 0.03 0.34 -0.75 4.35 3.96 1i0aA1 LEU 60 HB2 -0.02 0.05 -0.00 -0.04 1.64 1.63 1i0aA1 LEU 60 HB3 -0.01 0.10 0.11 -0.04 1.64 1.80 1i0aA1 LEU 60 HG -0.01 -0.02 -0.25 -0.04 1.64 1.32 1i0aA1 LEU 60 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1i0aA1 LEU 60 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1i0aA1 GLU 61 H -0.00 0.46 -0.25 -0.55 8.60 8.26 1i0aA1 GLU 61 HA -0.00 0.03 0.43 -0.75 4.29 4.00 1i0aA1 GLU 61 HB2 -0.00 0.11 0.19 -0.04 2.09 2.35 1i0aA1 GLU 61 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1i0aA1 GLU 61 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1i0aA1 GLU 61 HG3 -0.01 0.12 0.10 -0.04 2.34 2.51 1i0aA1 LYS 62 H -0.00 0.43 -0.14 -0.55 8.42 8.16 1i0aA1 LYS 62 HA 0.00 0.06 0.49 -0.75 4.32 4.12 1i0aA1 LYS 62 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 1i0aA1 LYS 62 HB3 0.00 0.00 0.04 -0.04 1.79 1.80 1i0aA1 LYS 62 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1i0aA1 LYS 62 HG3 -0.00 0.12 0.06 -0.04 1.46 1.59 1i0aA1 LYS 62 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1i0aA1 LYS 62 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 1i0aA1 LYS 62 HE2 0.00 -0.01 0.06 -0.04 2.99 3.00 1i0aA1 LYS 62 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 1i0aA1 ILE 63 H 0.00 0.48 -0.27 -0.55 8.25 7.91 1i0aA1 ILE 63 HA 0.01 0.02 0.43 -0.75 4.18 3.88 1i0aA1 ILE 63 HB 0.00 0.11 0.18 -0.04 1.89 2.14 1i0aA1 ILE 63 HG12 0.01 -0.07 -0.08 -0.04 1.49 1.31 1i0aA1 ILE 63 HG13 0.00 0.06 -0.03 -0.04 1.21 1.21 1i0aA1 ILE 63 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1i0aA1 ILE 63 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1i0aA1 LEU 64 H 0.00 0.75 0.03 -0.55 8.37 8.61 1i0aA1 LEU 64 HA 0.01 0.02 0.45 -0.75 4.35 4.07 1i0aA1 LEU 64 HB2 0.00 0.07 0.12 -0.04 1.64 1.78 1i0aA1 LEU 64 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1i0aA1 LEU 64 HG -0.00 0.14 0.07 -0.04 1.64 1.81 1i0aA1 LEU 64 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1i0aA1 LEU 64 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1i0aA1 SER 65 H 0.00 0.42 -0.36 -0.55 8.46 7.97 1i0aA1 SER 65 HA 0.00 0.03 0.45 -0.75 4.49 4.22 1i0aA1 SER 65 HB2 0.00 0.08 0.14 -0.04 3.95 4.13 1i0aA1 SER 65 HB3 0.00 0.10 0.16 -0.04 3.93 4.15 1i0aA1 GLY 66 H 0.00 0.53 -0.12 -0.55 8.43 8.29 1i0aA1 GLY 66 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 1i0aA1 GLY 66 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 1i0aA1 LEU 67 H 0.01 0.55 -0.20 -0.55 8.37 8.18 1i0aA1 LEU 67 HA 0.01 -0.01 0.39 -0.75 4.35 3.99 1i0aA1 LEU 67 HB2 0.01 0.12 0.12 -0.04 1.64 1.84 1i0aA1 LEU 67 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 1i0aA1 LEU 67 HG 0.01 0.16 0.05 -0.04 1.64 1.83 1i0aA1 LEU 67 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 1i0aA1 LEU 67 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1i0aA1 GLU 68 H 0.00 0.47 -0.27 -0.55 8.60 8.26 1i0aA1 GLU 68 HA 0.00 -0.00 0.40 -0.75 4.29 3.94 1i0aA1 GLU 68 HB2 0.00 0.22 0.21 -0.04 2.09 2.48 1i0aA1 GLU 68 HB3 0.00 0.08 0.09 -0.04 1.99 2.12 1i0aA1 GLU 68 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1i0aA1 GLU 68 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 1i0aA1 LYS 69 H 0.00 0.48 -0.25 -0.55 8.42 8.10 1i0aA1 LYS 69 HA 0.00 0.00 0.39 -0.75 4.32 3.96 1i0aA1 LYS 69 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 1i0aA1 LYS 69 HB3 0.00 0.20 0.18 -0.04 1.79 2.12 1i0aA1 LYS 69 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1i0aA1 LYS 69 HG3 0.00 -0.05 -0.14 -0.04 1.46 1.23 1i0aA1 LYS 69 HD2 0.00 -0.05 0.07 -0.04 1.69 1.67 1i0aA1 LYS 69 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1i0aA1 LYS 69 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1i0aA1 LYS 69 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1i0aA1 ILE 70 H 0.00 0.51 -0.14 -0.55 8.25 8.07 1i0aA1 ILE 70 HA 0.00 -0.00 0.38 -0.75 4.18 3.80 1i0aA1 ILE 70 HB 0.00 0.14 0.12 -0.04 1.89 2.11 1i0aA1 ILE 70 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.35 1i0aA1 ILE 70 HG13 0.00 0.23 0.03 -0.04 1.21 1.43 1i0aA1 ILE 70 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 1i0aA1 ILE 70 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 1i0aA1 SER 71 H 0.00 0.53 -0.31 -0.55 8.46 8.14 1i0aA1 SER 71 HA 0.00 -0.05 0.39 -0.75 4.49 4.08 1i0aA1 SER 71 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 1i0aA1 SER 71 HB3 0.00 0.22 0.20 -0.04 3.93 4.31 1i0aA1 GLU 72 H 0.00 0.54 -0.11 -0.55 8.60 8.50 1i0aA1 GLU 72 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1i0aA1 GLU 72 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 1i0aA1 GLU 72 HB3 0.00 0.22 0.19 -0.04 1.99 2.36 1i0aA1 GLU 72 HG2 0.00 -0.02 -0.25 -0.04 2.34 2.03 1i0aA1 GLU 72 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 1i0aA1 GLU 73 H 0.00 0.44 -0.27 -0.55 8.60 8.23 1i0aA1 GLU 73 HA 0.00 0.02 0.37 -0.75 4.29 3.92 1i0aA1 GLU 73 HB2 0.00 0.15 0.13 -0.04 2.09 2.33 1i0aA1 GLU 73 HB3 0.00 -0.10 -0.19 -0.04 1.99 1.67 1i0aA1 GLU 73 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 1i0aA1 GLU 73 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1i0aA1 SER 74 H 0.00 0.56 -0.18 -0.55 8.46 8.30 1i0aA1 SER 74 HA 0.00 -0.06 0.44 -0.75 4.49 4.13 1i0aA1 SER 74 HB2 0.00 0.18 0.16 -0.04 3.95 4.26 1i0aA1 SER 74 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.83 1i0aA1 SER 75 H 0.00 0.50 -0.07 -0.55 8.46 8.34 1i0aA1 SER 75 HA 0.00 0.03 0.44 -0.75 4.49 4.20 1i0aA1 SER 75 HB2 0.00 -0.03 0.05 -0.04 3.95 3.94 1i0aA1 SER 75 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 1i0aA1 LYS 76 H 0.00 0.49 -0.15 -0.55 8.42 8.21 1i0aA1 LYS 76 HA 0.00 0.04 0.40 -0.75 4.32 4.01 1i0aA1 LYS 76 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1i0aA1 LYS 76 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1i0aA1 LYS 76 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 1i0aA1 LYS 76 HG3 0.00 0.10 0.04 -0.04 1.46 1.57 1i0aA1 LYS 76 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.57 1i0aA1 LYS 76 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1i0aA1 LYS 76 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1i0aA1 LYS 76 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1i0aA1 GLY 77 H 0.00 0.26 -0.88 -0.55 8.43 7.26 1i0aA1 GLY 77 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 1i0aA1 GLY 77 HA3 0.00 0.03 0.43 -0.51 4.01 3.97 1i0aA1 VAL 78 H 0.00 0.55 -0.10 -0.55 8.24 8.15 1i0aA1 VAL 78 HA 0.00 0.21 0.83 -0.75 4.13 4.42 1i0aA1 VAL 78 HB 0.00 -0.07 0.13 -0.04 2.12 2.14 1i0aA1 VAL 78 HG13 0.00 0.04 -0.20 -0.04 0.97 0.78 1i0aA1 VAL 78 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1i0aA1 LEU 79 H 0.00 0.16 -0.27 -0.55 8.37 7.72 1i0aA1 LEU 79 HA 0.00 0.07 0.54 -0.75 4.35 4.22 1i0aA1 LEU 79 HB2 0.00 -0.01 -0.19 -0.04 1.64 1.40 1i0aA1 LEU 79 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1i0aA1 LEU 79 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 1i0aA1 LEU 79 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1i0aA1 LEU 79 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 1i0aA1 VAL 80 H 0.00 0.18 0.12 -0.55 8.24 7.99 1i0aA1 VAL 80 HA 0.00 0.11 0.46 -0.75 4.13 3.95 1i0aA1 VAL 80 HB 0.00 0.08 0.01 -0.04 2.12 2.17 1i0aA1 VAL 80 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1i0aA1 VAL 80 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1i0aA1 MET 81 H 0.00 0.27 0.15 -0.55 8.47 8.34 1i0aA1 MET 81 HA 0.00 0.07 0.78 -0.75 4.52 4.63 1i0aA1 MET 81 HB2 0.00 0.05 -0.20 -0.04 2.15 1.96 1i0aA1 MET 81 HB3 0.00 0.00 0.02 -0.04 2.03 2.01 1i0aA1 MET 81 HG2 0.00 0.09 -0.33 -0.04 2.63 2.35 1i0aA1 MET 81 HG3 0.00 -0.06 -0.04 -0.04 2.56 2.43 1i0aA1 MET 81 HE3 0.00 -0.00 -0.40 -0.04 2.10 1.67 1i0aA1 THR 82 H 0.00 0.09 0.12 -0.55 8.28 7.95 1i0aA1 THR 82 HA 0.00 0.26 0.89 -0.75 4.39 4.79 1i0aA1 THR 82 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 1i0aA1 THR 82 HG23 0.00 0.04 -0.10 -0.04 1.22 1.12 1i0aA1 GLN 83 H 0.00 0.16 0.13 -0.55 8.47 8.21 1i0aA1 GLN 83 HA 0.00 0.18 0.33 -0.75 4.36 4.12 1i0aA1 GLN 83 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1i0aA1 GLN 83 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 1i0aA1 GLN 83 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1i0aA1 GLN 83 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 1i0aA1 GLN 83 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1i0aA1 GLN 83 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1i0aA1 SER 84 H 0.00 -0.01 -0.25 -0.55 8.46 7.66 1i0aA1 SER 84 HA 0.00 0.09 0.33 -0.75 4.49 4.17 1i0aA1 SER 84 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 1i0aA1 SER 84 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1i0aA1 ASP 85 H 0.00 0.10 -0.46 -0.55 8.40 7.49 1i0aA1 ASP 85 HA 0.00 -0.00 0.49 -0.75 4.63 4.37 1i0aA1 ASP 85 HB2 0.00 0.18 0.17 -0.04 2.71 3.02 1i0aA1 ASP 85 HB3 0.00 -0.08 0.03 -0.04 2.70 2.61 1i0aA1 GLU 86 H 0.00 0.14 0.09 -0.55 8.60 8.29 1i0aA1 GLU 86 HA 0.01 0.28 0.39 -0.75 4.29 4.20 1i0aA1 GLU 86 HB2 0.01 -0.13 0.11 -0.04 2.09 2.04 1i0aA1 GLU 86 HB3 0.01 -0.01 0.09 -0.04 1.99 2.05 1i0aA1 GLU 86 HG2 0.01 0.09 0.04 -0.04 2.34 2.43 1i0aA1 GLU 86 HG3 0.01 0.15 0.05 -0.04 2.34 2.51 1i0aA1 ASP 87 H 0.01 0.01 -0.18 -0.55 8.40 7.69 1i0aA1 ASP 87 HA 0.01 0.30 0.76 -0.75 4.63 4.95 1i0aA1 ASP 87 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 1i0aA1 ASP 87 HB3 0.02 0.19 -0.13 -0.04 2.70 2.74 1i0aA1 ILE 88 H 0.01 0.23 0.09 -0.55 8.25 8.03 1i0aA1 ILE 88 HA 0.00 0.13 0.34 -0.75 4.18 3.90 1i0aA1 ILE 88 HB 0.01 0.04 -0.05 -0.04 1.89 1.84 1i0aA1 ILE 88 HG12 0.00 0.05 -0.18 -0.04 1.49 1.32 1i0aA1 ILE 88 HG13 0.00 -0.05 -0.09 -0.04 1.21 1.03 1i0aA1 ILE 88 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1i0aA1 ILE 88 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 1i0aA1 GLN 89 H -0.00 0.08 -0.20 -0.55 8.47 7.80 1i0aA1 GLN 89 HA -0.01 0.16 0.35 -0.75 4.36 4.10 1i0aA1 GLN 89 HB2 -0.02 -0.06 0.03 -0.04 2.15 2.06 1i0aA1 GLN 89 HB3 -0.03 0.06 -0.07 -0.04 2.02 1.94 1i0aA1 GLN 89 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.30 1i0aA1 GLN 89 HG3 -0.02 0.08 -0.04 -0.04 2.39 2.37 1i0aA1 GLN 89 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 1i0aA1 GLN 89 HE22 -0.01 0.06 -0.16 -0.04 7.69 7.54 1i0aA1 THR 90 H -0.01 0.08 -0.27 -0.55 8.28 7.53 1i0aA1 THR 90 HA -0.01 0.10 0.42 -0.75 4.39 4.16 1i0aA1 THR 90 HB -0.00 0.04 0.12 -0.04 4.32 4.43 1i0aA1 THR 90 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 1i0aA1 ALA 91 H -0.00 0.37 -0.14 -0.55 8.40 8.09 1i0aA1 ALA 91 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1i0aA1 ALA 91 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 1i0aA1 ILE 92 H -0.00 0.51 -0.28 -0.55 8.25 7.93 1i0aA1 ILE 92 HA 0.00 0.05 0.41 -0.75 4.18 3.89 1i0aA1 ILE 92 HB -0.00 0.07 0.08 -0.04 1.89 2.00 1i0aA1 ILE 92 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 1i0aA1 ILE 92 HG13 -0.00 0.14 0.03 -0.04 1.21 1.35 1i0aA1 ILE 92 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 1i0aA1 ILE 92 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 1i0aA1 GLU 93 H -0.00 0.38 -0.25 -0.55 8.60 8.18 1i0aA1 GLU 93 HA 0.00 0.05 0.47 -0.75 4.29 4.07 1i0aA1 GLU 93 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 1i0aA1 GLU 93 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1i0aA1 GLU 93 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1i0aA1 GLU 93 HG3 -0.01 0.37 0.08 -0.04 2.34 2.74 1i0aA1 ARG 94 H -0.00 0.59 -0.11 -0.55 8.46 8.38 1i0aA1 ARG 94 HA 0.00 0.01 0.38 -0.75 4.34 3.97 1i0aA1 ARG 94 HB2 0.00 -0.04 0.07 -0.04 1.90 1.90 1i0aA1 ARG 94 HB3 0.00 0.14 0.18 -0.04 1.80 2.08 1i0aA1 ARG 94 HG2 0.00 0.04 -0.32 -0.04 1.67 1.35 1i0aA1 ARG 94 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 1i0aA1 ARG 94 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 1i0aA1 ARG 94 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 1i0aA1 ARG 95 H 0.00 0.60 -0.11 -0.55 8.46 8.40 1i0aA1 ARG 95 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1i0aA1 ARG 95 HB2 0.00 0.08 0.11 -0.04 1.90 2.05 1i0aA1 ARG 95 HB3 0.00 0.07 0.08 -0.04 1.80 1.92 1i0aA1 ARG 95 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 1i0aA1 ARG 95 HG3 0.00 -0.01 -0.12 -0.04 1.67 1.50 1i0aA1 ARG 95 HD2 0.00 -0.05 0.11 -0.04 3.22 3.24 1i0aA1 ARG 95 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1i0aA1 LEU 96 H 0.00 0.41 -0.37 -0.55 8.37 7.87 1i0aA1 LEU 96 HA 0.00 0.05 0.41 -0.75 4.35 4.06 1i0aA1 LEU 96 HB2 0.00 0.22 0.18 -0.04 1.64 2.00 1i0aA1 LEU 96 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1i0aA1 LEU 96 HG 0.01 0.02 -0.04 -0.04 1.64 1.58 1i0aA1 LEU 96 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 1i0aA1 LEU 96 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1i0aA1 LYS 97 H 0.00 0.55 -0.12 -0.55 8.42 8.29 1i0aA1 LYS 97 HA 0.00 0.09 0.45 -0.75 4.32 4.11 1i0aA1 LYS 97 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1i0aA1 LYS 97 HB3 0.00 0.17 0.11 -0.04 1.79 2.03 1i0aA1 LYS 97 HG2 0.00 0.01 -0.15 -0.04 1.46 1.29 1i0aA1 LYS 97 HG3 0.00 -0.08 -0.15 -0.04 1.46 1.20 1i0aA1 LYS 97 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1i0aA1 LYS 97 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 1i0aA1 LYS 97 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1i0aA1 LYS 97 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 1i0aA1 GLU 98 H 0.00 0.35 -0.44 -0.55 8.60 7.96 1i0aA1 GLU 98 HA 0.00 0.02 0.43 -0.75 4.29 3.98 1i0aA1 GLU 98 HB2 0.00 0.15 0.17 -0.04 2.09 2.37 1i0aA1 GLU 98 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1i0aA1 GLU 98 HG2 0.00 -0.04 0.02 -0.04 2.34 2.27 1i0aA1 GLU 98 HG3 0.00 0.05 -0.01 -0.04 2.34 2.33 1i0aA1 LEU 99 H 0.00 0.32 -0.18 -0.55 8.37 7.97 1i0aA1 LEU 99 HA 0.00 0.23 1.03 -0.75 4.35 4.85 1i0aA1 LEU 99 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1i0aA1 LEU 99 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 1i0aA1 LEU 99 HG 0.00 0.31 0.15 -0.04 1.64 2.06 1i0aA1 LEU 99 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1i0aA1 LEU 99 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 1i0aA1 ILE 100 H 0.00 0.18 -0.04 -0.55 8.25 7.85 1i0aA1 ILE 100 HA 0.00 0.18 0.94 -0.75 4.18 4.55 1i0aA1 ILE 100 HB 0.00 0.21 0.08 -0.04 1.89 2.14 1i0aA1 ILE 100 HG12 0.00 0.03 -0.07 -0.04 1.49 1.42 1i0aA1 ILE 100 HG13 0.00 -0.06 0.07 -0.04 1.21 1.18 1i0aA1 ILE 100 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.67 1i0aA1 ILE 100 HD13 0.00 0.10 -0.18 -0.04 0.88 0.77 1i0aA1 GLY 101 H 0.00 0.33 0.13 -0.55 8.43 8.34 1i0aA1 GLY 101 HA2 0.00 0.17 0.39 -0.51 4.01 4.06 1i0aA1 GLY 101 HA3 0.00 0.10 0.70 -0.51 4.01 4.30 1i0aA1 ASP 102 H 0.00 0.19 0.17 -0.55 8.40 8.21 1i0aA1 ASP 102 HA 0.00 0.05 0.35 -0.75 4.63 4.28 1i0aA1 ASP 102 HB2 0.00 0.02 0.12 -0.04 2.71 2.80 1i0aA1 ASP 102 HB3 0.00 0.03 -0.00 -0.04 2.70 2.69 1i0aA1 ILE 103 H 0.00 0.19 -0.33 -0.55 8.25 7.56 1i0aA1 ILE 103 HA 0.00 0.04 0.34 -0.75 4.18 3.81 1i0aA1 ILE 103 HB 0.00 0.09 -0.07 -0.04 1.89 1.87 1i0aA1 ILE 103 HG12 0.00 -0.02 0.03 -0.04 1.49 1.46 1i0aA1 ILE 103 HG13 0.00 -0.00 0.03 -0.04 1.21 1.20 1i0aA1 ILE 103 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1i0aA1 ILE 103 HD13 0.00 0.01 0.01 -0.04 0.88 0.85 1i0aA1 ALA 104 H 0.01 0.46 -0.37 -0.55 8.40 7.94 1i0aA1 ALA 104 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1i0aA1 ALA 104 HB3 0.01 0.03 -0.10 -0.04 1.41 1.30 1i0aA1 GLY 105 H 0.01 0.43 -0.29 -0.55 8.43 8.03 1i0aA1 GLY 105 HA2 0.01 -0.01 0.36 -0.51 4.01 3.87 1i0aA1 GLY 105 HA3 0.01 0.07 0.29 -0.51 4.01 3.86 1i0aA1 LYS 106 H 0.01 0.61 -0.36 -0.55 8.42 8.14 1i0aA1 LYS 106 HA 0.02 0.07 0.50 -0.75 4.32 4.15 1i0aA1 LYS 106 HB2 0.01 0.13 0.07 -0.04 1.87 2.03 1i0aA1 LYS 106 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 1i0aA1 LYS 106 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 1i0aA1 LYS 106 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1i0aA1 LYS 106 HD2 0.00 -0.04 0.02 -0.04 1.69 1.62 1i0aA1 LYS 106 HD3 0.00 -0.05 0.05 -0.04 1.68 1.65 1i0aA1 LYS 106 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 1i0aA1 LYS 106 HE3 0.00 -0.00 0.06 -0.04 2.99 3.00 1i0aA1 LEU 107 H 0.03 0.50 -0.28 -0.55 8.37 8.07 1i0aA1 LEU 107 HA 0.09 0.07 0.40 -0.75 4.35 4.16 1i0aA1 LEU 107 HB2 0.04 0.14 0.14 -0.04 1.64 1.91 1i0aA1 LEU 107 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.59 1i0aA1 LEU 107 HG 0.06 -0.02 0.00 -0.04 1.64 1.64 1i0aA1 LEU 107 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 1i0aA1 LEU 107 HD23 0.20 0.02 0.01 -0.04 0.89 1.09 1i0aA1 GLN 108 H 0.04 0.29 -0.33 -0.55 8.47 7.93 1i0aA1 GLN 108 HA 0.01 0.11 0.52 -0.75 4.36 4.24 1i0aA1 GLN 108 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.21 1i0aA1 GLN 108 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.93 1i0aA1 GLN 108 HG2 0.02 0.35 0.07 -0.04 2.40 2.80 1i0aA1 GLN 108 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.24 1i0aA1 GLN 108 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 1i0aA1 GLN 108 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1i0aA1 THR 109 H 0.11 0.35 -0.73 -0.55 8.28 7.46 1i0aA1 THR 109 HA 0.05 -0.01 0.43 -0.75 4.39 4.10 1i0aA1 THR 109 HB 0.06 0.03 0.10 -0.04 4.32 4.48 1i0aA1 THR 109 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.12 1i0aA1 GLY 110 H 0.04 0.16 0.23 -0.55 8.43 8.31 1i0aA1 GLY 110 HA2 0.03 -0.02 0.34 -0.51 4.01 3.86 1i0aA1 GLY 110 HA3 0.09 0.04 0.39 -0.51 4.01 4.02 1i0aA1 ARG 111 H 0.01 0.49 -0.56 -0.55 8.46 7.85 1i0aA1 ARG 111 HA -0.14 0.03 0.87 -0.75 4.34 4.34 1i0aA1 ARG 111 HB2 -0.48 0.16 -0.17 -0.04 1.90 1.37 1i0aA1 ARG 111 HB3 -0.18 0.00 -0.07 -0.04 1.80 1.52 1i0aA1 ARG 111 HG2 -0.27 -0.02 -0.16 -0.04 1.67 1.19 1i0aA1 ARG 111 HG3 -0.54 -0.10 0.01 -0.04 1.67 0.99 1i0aA1 ARG 111 HD2 -0.40 -0.05 -0.09 -0.04 3.22 2.63 1i0aA1 ARG 111 HD3 -1.02 0.11 -0.07 -0.04 3.22 2.19 1i0aA1 SER 112 H -0.14 0.12 0.12 -0.55 8.46 8.01 1i0aA1 SER 112 HA -0.10 0.30 0.95 -0.75 4.49 4.89 1i0aA1 SER 112 HB2 -0.08 0.05 -0.24 -0.04 3.95 3.64 1i0aA1 SER 112 HB3 -0.11 0.14 -0.33 -0.04 3.93 3.58 1i0aA1 ARG 113 H -0.13 0.26 0.15 -0.55 8.46 8.19 1i0aA1 ARG 113 HA -0.11 0.06 0.45 -0.75 4.34 3.99 1i0aA1 ARG 113 HB2 -0.09 0.06 0.14 -0.04 1.90 1.97 1i0aA1 ARG 113 HB3 -0.15 0.08 0.02 -0.04 1.80 1.71 1i0aA1 ARG 113 HG2 -0.04 0.05 -0.00 -0.04 1.67 1.64 1i0aA1 ARG 113 HG3 -0.06 -0.07 0.10 -0.04 1.67 1.60 1i0aA1 ARG 113 HD2 -0.03 0.08 0.00 -0.04 3.22 3.23 1i0aA1 ARG 113 HD3 -0.02 -0.10 -0.02 -0.04 3.22 3.04 1i0aA1 ASN 114 H -0.28 0.06 -0.22 -0.55 8.53 7.54 1i0aA1 ASN 114 HA -0.69 0.08 0.34 -0.75 4.76 3.73 1i0aA1 ASN 114 HB2 -0.25 0.05 0.07 -0.04 2.88 2.70 1i0aA1 ASN 114 HB3 -0.37 0.14 0.05 -0.04 2.79 2.56 1i0aA1 ASN 114 HD21 -0.18 -0.04 0.07 -0.04 7.03 6.83 1i0aA1 ASN 114 HD22 -0.17 0.46 0.19 -0.04 7.74 8.18 1i0aA1 GLU 115 H -0.15 0.12 -0.36 -0.55 8.60 7.68 1i0aA1 GLU 115 HA -0.05 0.25 0.62 -0.75 4.29 4.36 1i0aA1 GLU 115 HB2 -0.06 -0.02 -0.01 -0.04 2.09 1.95 1i0aA1 GLU 115 HB3 -0.07 0.17 -0.02 -0.04 1.99 2.02 1i0aA1 GLU 115 HG2 -0.13 0.14 0.15 -0.04 2.34 2.46 1i0aA1 GLU 115 HG3 -0.14 0.06 -0.11 -0.04 2.34 2.11 1i0aA1 GLN 116 H -0.11 0.27 -0.13 -0.55 8.47 7.95 1i0aA1 GLN 116 HA -0.08 0.06 0.46 -0.75 4.36 4.04 1i0aA1 GLN 116 HB2 -0.08 0.03 0.21 -0.04 2.15 2.27 1i0aA1 GLN 116 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.89 1i0aA1 GLN 116 HG2 -0.12 0.03 -0.02 -0.04 2.40 2.25 1i0aA1 GLN 116 HG3 -0.14 0.09 -0.02 -0.04 2.39 2.27 1i0aA1 GLN 116 HE21 -0.06 0.02 -0.08 -0.04 6.97 6.81 1i0aA1 GLN 116 HE22 -0.07 0.05 -0.06 -0.04 7.69 7.56 1i0aA1 VAL 117 H -0.04 0.47 -0.03 -0.55 8.24 8.10 1i0aA1 VAL 117 HA 0.02 -0.02 0.33 -0.75 4.13 3.71 1i0aA1 VAL 117 HB 0.08 -0.00 -0.00 -0.04 2.12 2.16 1i0aA1 VAL 117 HG13 0.04 0.01 0.06 -0.04 0.97 1.03 1i0aA1 VAL 117 HG23 0.11 0.06 0.01 -0.04 0.95 1.08 1i0aA1 VAL 118 H 0.04 0.26 -0.28 -0.55 8.24 7.71 1i0aA1 VAL 118 HA 0.17 0.04 0.44 -0.75 4.13 4.02 1i0aA1 VAL 118 HB 0.03 0.01 0.01 -0.04 2.12 2.12 1i0aA1 VAL 118 HG13 0.21 0.04 0.10 -0.04 0.97 1.28 1i0aA1 VAL 118 HG23 0.08 0.01 0.16 -0.04 0.95 1.16 1i0aA1 THR 119 H -0.02 0.39 -0.20 -0.55 8.28 7.90 1i0aA1 THR 119 HA -0.08 0.07 0.49 -0.75 4.39 4.12 1i0aA1 THR 119 HB -0.04 0.10 0.27 -0.04 4.32 4.60 1i0aA1 THR 119 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1i0aA1 ASP 120 H -0.02 0.72 0.04 -0.55 8.40 8.59 1i0aA1 ASP 120 HA -0.01 0.03 0.30 -0.75 4.63 4.19 1i0aA1 ASP 120 HB2 0.01 0.06 0.09 -0.04 2.71 2.82 1i0aA1 ASP 120 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.59 1i0aA1 LEU 121 H 0.03 0.51 -0.26 -0.55 8.37 8.11 1i0aA1 LEU 121 HA 0.06 -0.02 0.42 -0.75 4.35 4.06 1i0aA1 LEU 121 HB2 0.13 0.29 0.21 -0.04 1.64 2.22 1i0aA1 LEU 121 HB3 0.27 0.05 0.02 -0.04 1.64 1.94 1i0aA1 LEU 121 HG 0.09 -0.05 0.01 -0.04 1.64 1.65 1i0aA1 LEU 121 HD13 0.19 -0.00 -0.09 -0.04 0.93 0.99 1i0aA1 LEU 121 HD23 0.10 -0.01 0.03 -0.04 0.89 0.97 1i0aA1 LYS 122 H -0.11 0.57 -0.11 -0.55 8.42 8.22 1i0aA1 LYS 122 HA -0.22 -0.05 0.49 -0.75 4.32 3.79 1i0aA1 LYS 122 HB2 -0.24 0.10 0.28 -0.04 1.87 1.96 1i0aA1 LYS 122 HB3 -0.25 0.13 0.06 -0.04 1.79 1.69 1i0aA1 LYS 122 HG2 -1.11 -0.12 0.13 -0.04 1.46 0.32 1i0aA1 LYS 122 HG3 -1.26 -0.02 0.13 -0.04 1.46 0.26 1i0aA1 LYS 122 HD2 -0.38 -0.08 0.07 -0.04 1.69 1.25 1i0aA1 LYS 122 HD3 -0.32 0.21 0.09 -0.04 1.68 1.62 1i0aA1 LYS 122 HE2 -0.48 -0.01 0.15 -0.04 2.99 2.62 1i0aA1 LYS 122 HE3 -1.03 -0.18 0.06 -0.04 2.99 1.81 1i0aA1 LEU 123 H -0.06 0.60 -0.09 -0.55 8.37 8.28 1i0aA1 LEU 123 HA -0.04 0.08 0.42 -0.75 4.35 4.06 1i0aA1 LEU 123 HB2 -0.02 0.04 0.17 -0.04 1.64 1.79 1i0aA1 LEU 123 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 1i0aA1 LEU 123 HG -0.04 0.10 0.02 -0.04 1.64 1.67 1i0aA1 LEU 123 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 1i0aA1 LEU 123 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 1i0aA1 LEU 124 H -0.00 0.54 -0.15 -0.55 8.37 8.21 1i0aA1 LEU 124 HA 0.01 0.02 0.49 -0.75 4.35 4.12 1i0aA1 LEU 124 HB2 0.02 -0.01 0.15 -0.04 1.64 1.75 1i0aA1 LEU 124 HB3 0.03 0.12 0.19 -0.04 1.64 1.93 1i0aA1 LEU 124 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 1i0aA1 LEU 124 HD13 0.02 -0.01 0.10 -0.04 0.93 1.00 1i0aA1 LEU 124 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1i0aA1 LEU 125 H 0.02 0.56 -0.09 -0.55 8.37 8.31 1i0aA1 LEU 125 HA 0.04 -0.04 0.50 -0.75 4.35 4.10 1i0aA1 LEU 125 HB2 0.06 0.17 0.19 -0.04 1.64 2.02 1i0aA1 LEU 125 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.62 1i0aA1 LEU 125 HG 0.08 -0.05 0.02 -0.04 1.64 1.65 1i0aA1 LEU 125 HD13 0.08 0.05 -0.04 -0.04 0.93 0.99 1i0aA1 LEU 125 HD23 0.25 -0.00 -0.07 -0.04 0.89 1.02 1i0aA1 LYS 126 H -0.01 0.61 -0.13 -0.55 8.42 8.33 1i0aA1 LYS 126 HA -0.00 -0.01 0.40 -0.75 4.32 3.96 1i0aA1 LYS 126 HB2 -0.03 0.04 0.07 -0.04 1.87 1.91 1i0aA1 LYS 126 HB3 -0.02 0.18 0.15 -0.04 1.79 2.06 1i0aA1 LYS 126 HG2 -0.01 -0.04 -0.28 -0.04 1.46 1.09 1i0aA1 LYS 126 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1i0aA1 LYS 126 HD2 -0.02 0.00 0.02 -0.04 1.69 1.64 1i0aA1 LYS 126 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1i0aA1 LYS 126 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1i0aA1 LYS 126 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.98 1i0aA1 SER 127 H 0.00 0.31 -0.40 -0.55 8.46 7.83 1i0aA1 SER 127 HA 0.00 0.09 0.56 -0.75 4.49 4.38 1i0aA1 SER 127 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1i0aA1 SER 127 HB3 0.01 0.16 0.19 -0.04 3.93 4.24 1i0aA1 SER 128 H 0.02 0.44 0.04 -0.55 8.46 8.41 1i0aA1 SER 128 HA 0.03 0.02 0.48 -0.75 4.49 4.26 1i0aA1 SER 128 HB2 0.03 0.03 0.18 -0.04 3.95 4.15 1i0aA1 SER 128 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 1i0aA1 ILE 129 H 0.02 0.84 -0.04 -0.55 8.25 8.52 1i0aA1 ILE 129 HA 0.03 -0.04 0.40 -0.75 4.18 3.81 1i0aA1 ILE 129 HB 0.02 0.16 0.09 -0.04 1.89 2.11 1i0aA1 ILE 129 HG12 0.03 -0.09 0.04 -0.04 1.49 1.42 1i0aA1 ILE 129 HG13 0.03 0.23 0.06 -0.04 1.21 1.50 1i0aA1 ILE 129 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1i0aA1 ILE 129 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 1i0aA1 SER 130 H 0.01 0.34 -0.39 -0.55 8.46 7.88 1i0aA1 SER 130 HA -0.00 0.04 0.42 -0.75 4.49 4.20 1i0aA1 SER 130 HB2 -0.00 0.08 0.15 -0.04 3.95 4.13 1i0aA1 SER 130 HB3 -0.00 0.22 0.18 -0.04 3.93 4.29 1i0aA1 VAL 131 H 0.01 0.37 -0.12 -0.55 8.24 7.95 1i0aA1 VAL 131 HA -0.05 0.03 0.44 -0.75 4.13 3.79 1i0aA1 VAL 131 HB 0.06 0.11 0.19 -0.04 2.12 2.43 1i0aA1 VAL 131 HG13 0.15 -0.02 -0.06 -0.04 0.97 1.00 1i0aA1 VAL 131 HG23 0.02 0.05 0.08 -0.04 0.95 1.05 1i0aA1 ILE 132 H 0.05 0.62 -0.06 -0.55 8.25 8.30 1i0aA1 ILE 132 HA 0.13 -0.01 0.38 -0.75 4.18 3.94 1i0aA1 ILE 132 HB 0.04 0.10 0.18 -0.04 1.89 2.16 1i0aA1 ILE 132 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.45 1i0aA1 ILE 132 HG13 0.06 0.08 0.07 -0.04 1.21 1.38 1i0aA1 ILE 132 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1i0aA1 ILE 132 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 1i0aA1 SER 133 H 0.02 0.79 -0.08 -0.55 8.46 8.64 1i0aA1 SER 133 HA 0.02 -0.06 0.38 -0.75 4.49 4.07 1i0aA1 SER 133 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1i0aA1 SER 133 HB3 -0.01 0.16 0.20 -0.04 3.93 4.24 1i0aA1 THR 134 H -0.05 0.59 -0.15 -0.55 8.28 8.12 1i0aA1 THR 134 HA -0.06 0.01 0.42 -0.75 4.39 4.00 1i0aA1 THR 134 HB -0.27 0.15 0.21 -0.04 4.32 4.37 1i0aA1 THR 134 HG23 -0.20 -0.03 -0.09 -0.04 1.22 0.86 1i0aA1 HIS 135 H -0.10 0.54 -0.09 -0.55 8.41 8.21 1i0aA1 HIS 135 HA 0.00 -0.00 0.46 -0.75 4.63 4.34 1i0aA1 HIS 135 HB2 0.01 0.14 0.16 -0.04 3.26 3.53 1i0aA1 HIS 135 HB3 0.01 -0.11 0.00 -0.04 3.20 3.06 1i0aA1 HIS 135 HD2 0.01 0.01 -0.08 -0.04 6.97 6.87 1i0aA1 HIS 135 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 1i0aA1 LEU 136 H 0.06 0.56 -0.19 -0.55 8.37 8.26 1i0aA1 LEU 136 HA 0.04 -0.03 0.43 -0.75 4.35 4.05 1i0aA1 LEU 136 HB2 0.04 0.15 0.13 -0.04 1.64 1.91 1i0aA1 LEU 136 HB3 0.02 0.05 0.10 -0.04 1.64 1.78 1i0aA1 LEU 136 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 1i0aA1 LEU 136 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1i0aA1 LEU 136 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1i0aA1 LEU 137 H 0.01 0.69 0.05 -0.55 8.37 8.57 1i0aA1 LEU 137 HA -0.00 -0.03 0.43 -0.75 4.35 4.00 1i0aA1 LEU 137 HB2 -0.01 0.15 0.17 -0.04 1.64 1.90 1i0aA1 LEU 137 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1i0aA1 LEU 137 HG -0.00 0.10 0.12 -0.04 1.64 1.82 1i0aA1 LEU 137 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1i0aA1 LEU 137 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1i0aA1 GLN 138 H 0.01 0.47 -0.29 -0.55 8.47 8.12 1i0aA1 GLN 138 HA 0.01 0.01 0.42 -0.75 4.36 4.04 1i0aA1 GLN 138 HB2 0.06 0.16 0.14 -0.04 2.15 2.46 1i0aA1 GLN 138 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 1i0aA1 GLN 138 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1i0aA1 GLN 138 HG3 -0.01 0.41 0.12 -0.04 2.39 2.87 1i0aA1 GLN 138 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.97 1i0aA1 GLN 138 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1i0aA1 LEU 139 H 0.02 0.49 -0.18 -0.55 8.37 8.16 1i0aA1 LEU 139 HA -0.01 0.00 0.44 -0.75 4.35 4.03 1i0aA1 LEU 139 HB2 0.02 0.18 0.23 -0.04 1.64 2.02 1i0aA1 LEU 139 HB3 -0.00 0.05 0.09 -0.04 1.64 1.73 1i0aA1 LEU 139 HG -0.02 0.00 -0.00 -0.04 1.64 1.58 1i0aA1 LEU 139 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 1i0aA1 LEU 139 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 1i0aA1 ILE 140 H -0.00 0.51 -0.12 -0.55 8.25 8.09 1i0aA1 ILE 140 HA -0.03 -0.02 0.45 -0.75 4.18 3.82 1i0aA1 ILE 140 HB -0.01 0.12 0.14 -0.04 1.89 2.10 1i0aA1 ILE 140 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.33 1i0aA1 ILE 140 HG13 -0.00 0.24 0.02 -0.04 1.21 1.42 1i0aA1 ILE 140 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1i0aA1 ILE 140 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.63 1i0aA1 LYS 141 H -0.01 0.78 -0.04 -0.55 8.42 8.61 1i0aA1 LYS 141 HA -0.01 -0.03 0.41 -0.75 4.32 3.94 1i0aA1 LYS 141 HB2 -0.00 0.06 0.12 -0.04 1.87 2.01 1i0aA1 LYS 141 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 1i0aA1 LYS 141 HG2 0.00 -0.03 -0.13 -0.04 1.46 1.27 1i0aA1 LYS 141 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1i0aA1 LYS 141 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1i0aA1 LYS 141 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1i0aA1 LYS 141 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1i0aA1 LYS 141 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1i0aA1 THR 142 H -0.01 0.62 -0.25 -0.55 8.28 8.09 1i0aA1 THR 142 HA 0.00 -0.01 0.40 -0.75 4.39 4.03 1i0aA1 THR 142 HB -0.01 0.11 0.16 -0.04 4.32 4.54 1i0aA1 THR 142 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1i0aA1 LEU 143 H -0.03 0.47 -0.20 -0.55 8.37 8.06 1i0aA1 LEU 143 HA -0.06 0.05 0.47 -0.75 4.35 4.06 1i0aA1 LEU 143 HB2 -0.06 0.11 0.19 -0.04 1.64 1.84 1i0aA1 LEU 143 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.41 1i0aA1 LEU 143 HG -0.07 0.08 0.03 -0.04 1.64 1.64 1i0aA1 LEU 143 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.68 1i0aA1 LEU 143 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.70 1i0aA1 VAL 144 H -0.04 0.68 0.00 -0.55 8.24 8.33 1i0aA1 VAL 144 HA -0.05 -0.01 0.38 -0.75 4.13 3.70 1i0aA1 VAL 144 HB -0.02 -0.05 0.04 -0.04 2.12 2.05 1i0aA1 VAL 144 HG13 -0.04 0.05 0.02 -0.04 0.97 0.96 1i0aA1 VAL 144 HG23 -0.02 0.04 0.09 -0.04 0.95 1.03 1i0aA1 GLU 145 H -0.01 0.63 -0.17 -0.55 8.60 8.51 1i0aA1 GLU 145 HA 0.00 0.01 0.46 -0.75 4.29 4.01 1i0aA1 GLU 145 HB2 0.01 0.15 0.12 -0.04 2.09 2.33 1i0aA1 GLU 145 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 1i0aA1 GLU 145 HG2 0.00 0.19 0.09 -0.04 2.34 2.58 1i0aA1 GLU 145 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 1i0aA1 ARG 146 H 0.00 0.47 -0.24 -0.55 8.46 8.15 1i0aA1 ARG 146 HA 0.06 0.03 0.50 -0.75 4.34 4.18 1i0aA1 ARG 146 HB2 0.05 0.10 0.15 -0.04 1.90 2.16 1i0aA1 ARG 146 HB3 0.02 0.08 0.16 -0.04 1.80 2.03 1i0aA1 ARG 146 HG2 0.18 -0.07 -0.12 -0.04 1.67 1.63 1i0aA1 ARG 146 HG3 0.17 -0.11 0.10 -0.04 1.67 1.79 1i0aA1 ARG 146 HD2 0.11 0.05 0.07 -0.04 3.22 3.41 1i0aA1 ARG 146 HD3 0.15 0.06 0.03 -0.04 3.22 3.43 1i0aA1 ALA 147 H -0.02 0.46 -0.33 -0.55 8.40 7.96 1i0aA1 ALA 147 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 1i0aA1 ALA 147 HB3 -0.08 0.04 0.08 -0.04 1.41 1.42 1i0aA1 ALA 148 H 0.01 0.46 -0.17 -0.55 8.40 8.15 1i0aA1 ALA 148 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 1i0aA1 ALA 148 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1i0aA1 ILE 149 H 0.04 0.38 -0.31 -0.55 8.25 7.82 1i0aA1 ILE 149 HA 0.04 0.05 0.52 -0.75 4.18 4.04 1i0aA1 ILE 149 HB 0.07 0.11 0.18 -0.04 1.89 2.20 1i0aA1 ILE 149 HG12 0.03 -0.07 0.04 -0.04 1.49 1.45 1i0aA1 ILE 149 HG13 0.03 0.19 0.10 -0.04 1.21 1.49 1i0aA1 ILE 149 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 1i0aA1 ILE 149 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1i0aA1 GLU 150 H 0.11 0.54 -0.13 -0.55 8.60 8.58 1i0aA1 GLU 150 HA 0.11 0.12 0.82 -0.75 4.29 4.58 1i0aA1 GLU 150 HB2 0.40 0.06 0.12 -0.04 2.09 2.64 1i0aA1 GLU 150 HB3 0.27 -0.12 0.20 -0.04 1.99 2.29 1i0aA1 GLU 150 HG2 0.12 -0.02 -0.05 -0.04 2.34 2.35 1i0aA1 GLU 150 HG3 0.16 0.11 0.03 -0.04 2.34 2.60 1i0aA1 ILE 151 H 0.07 0.33 -0.62 -0.55 8.25 7.48 1i0aA1 ILE 151 HA 0.08 -0.01 0.38 -0.75 4.18 3.88 1i0aA1 ILE 151 HB 0.04 0.17 0.13 -0.04 1.89 2.19 1i0aA1 ILE 151 HG12 0.04 -0.05 0.05 -0.04 1.49 1.48 1i0aA1 ILE 151 HG13 0.03 -0.06 0.08 -0.04 1.21 1.22 1i0aA1 ILE 151 HG23 0.04 0.01 -0.09 -0.04 0.93 0.84 1i0aA1 ILE 151 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1i0aA1 ASP 152 H 0.07 0.11 -0.46 -0.55 8.40 7.57 1i0aA1 ASP 152 HA 0.04 0.16 0.72 -0.75 4.63 4.80 1i0aA1 ASP 152 HB2 0.03 0.02 0.02 -0.04 2.71 2.74 1i0aA1 ASP 152 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 1i0aA1 ILE 153 H 0.11 0.42 -0.14 -0.55 8.25 8.08 1i0aA1 ILE 153 HA 0.00 0.05 0.54 -0.75 4.18 4.03 1i0aA1 ILE 153 HB 0.22 -0.08 0.14 -0.04 1.89 2.12 1i0aA1 ILE 153 HG12 0.12 0.15 0.19 -0.04 1.49 1.91 1i0aA1 ILE 153 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.25 1i0aA1 ILE 153 HG23 -0.17 0.01 -0.05 -0.04 0.93 0.67 1i0aA1 ILE 153 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1i0aA1 ILE 154 H -0.03 0.23 0.28 -0.55 8.25 8.17 1i0aA1 ILE 154 HA 0.03 0.17 1.07 -0.75 4.18 4.69 1i0aA1 ILE 154 HB -0.02 -0.04 0.08 -0.04 1.89 1.87 1i0aA1 ILE 154 HG12 0.03 0.04 -0.19 -0.04 1.49 1.33 1i0aA1 ILE 154 HG13 0.02 0.13 -0.30 -0.04 1.21 1.02 1i0aA1 ILE 154 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.80 1i0aA1 ILE 154 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1i0aA1 MET 155 H -0.02 0.88 0.42 -0.55 8.47 9.22 1i0aA1 MET 155 HA -0.19 0.23 0.65 -0.75 4.52 4.46 1i0aA1 MET 155 HB2 -0.51 0.09 0.13 -0.04 2.15 1.82 1i0aA1 MET 155 HB3 -0.23 -0.08 -0.24 -0.04 2.03 1.43 1i0aA1 MET 155 HG2 0.04 -0.10 -0.27 -0.04 2.63 2.26 1i0aA1 MET 155 HG3 -0.05 0.23 -0.51 -0.04 2.56 2.19 1i0aA1 MET 155 HE3 -0.61 0.04 -0.02 -0.04 2.10 1.47 1i0aA1 PRO 156 HA -0.10 0.05 0.63 -0.51 4.44 4.51 1i0aA1 PRO 156 HB2 -0.35 -0.00 -0.05 -0.04 2.28 1.85 1i0aA1 PRO 156 HB3 -0.11 0.05 -0.01 -0.04 2.02 1.90 1i0aA1 PRO 156 HG2 0.22 -0.02 0.08 -0.04 2.03 2.27 1i0aA1 PRO 156 HG3 0.13 0.12 0.03 -0.04 2.03 2.27 1i0aA1 PRO 156 HD2 -0.45 0.07 0.25 -0.04 3.68 3.51 1i0aA1 PRO 156 HD3 -0.16 0.28 0.12 -0.04 3.65 3.85 1i0aA1 GLY 157 H -0.09 0.84 0.43 -0.55 8.43 9.07 1i0aA1 GLY 157 HA2 0.15 0.11 0.78 -0.51 4.01 4.54 1i0aA1 GLY 157 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 1i0aA1 TYR 158 H 0.34 0.15 0.14 -0.55 8.29 8.37 1i0aA1 TYR 158 HA 0.09 0.33 1.10 -0.75 4.56 5.32 1i0aA1 TYR 158 HB2 0.14 -0.02 -0.05 -0.04 3.06 3.09 1i0aA1 TYR 158 HB3 0.13 -0.16 -0.11 -0.04 2.98 2.79 1i0aA1 TYR 158 HD2 0.20 -0.06 -0.50 -0.04 7.15 6.75 1i0aA1 TYR 158 HE2 0.26 0.08 -0.14 -0.04 6.85 7.01 1i0aA1 THR 159 H 0.21 0.62 0.19 -0.55 8.28 8.75 1i0aA1 THR 159 HA 0.01 0.08 0.59 -0.75 4.39 4.32 1i0aA1 THR 159 HB -0.00 -0.00 0.05 -0.04 4.32 4.32 1i0aA1 THR 159 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 1i0aA1 HIS 160 H -0.16 0.18 0.10 -0.55 8.41 7.98 1i0aA1 HIS 160 HA 0.05 0.04 0.31 -0.75 4.63 4.28 1i0aA1 HIS 160 HB2 0.07 0.24 0.02 -0.04 3.26 3.55 1i0aA1 HIS 160 HB3 0.05 0.02 0.18 -0.04 3.20 3.41 1i0aA1 HIS 160 HD2 0.04 0.04 -0.20 -0.04 6.97 6.81 1i0aA1 HIS 160 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1i0aA1 LEU 161 H 0.13 -0.01 -0.34 -0.55 8.37 7.60 1i0aA1 LEU 161 HA 0.14 -0.02 0.15 -0.75 4.35 3.86 1i0aA1 LEU 161 HB2 0.08 0.01 -0.36 -0.04 1.64 1.33 1i0aA1 LEU 161 HB3 0.12 0.05 0.23 -0.04 1.64 1.99 1i0aA1 LEU 161 HG -0.03 -0.04 -0.06 -0.04 1.64 1.48 1i0aA1 LEU 161 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 1i0aA1 LEU 161 HD23 -0.16 -0.00 -0.03 -0.04 0.89 0.66 1i0aA1 GLN 162 H 0.30 0.23 -0.38 -0.55 8.47 8.07 1i0aA1 GLN 162 HA 0.25 0.13 0.81 -0.75 4.36 4.79 1i0aA1 GLN 162 HB2 0.16 0.10 0.03 -0.04 2.15 2.40 1i0aA1 GLN 162 HB3 0.10 0.01 -0.00 -0.04 2.02 2.09 1i0aA1 GLN 162 HG2 0.16 0.28 -0.33 -0.04 2.40 2.46 1i0aA1 GLN 162 HG3 0.09 -0.07 -0.04 -0.04 2.39 2.34 1i0aA1 GLN 162 HE21 0.08 -0.07 0.03 -0.04 6.97 6.97 1i0aA1 GLN 162 HE22 0.11 0.07 -0.06 -0.04 7.69 7.77 1i0aA1 LYS 163 H 0.05 0.14 0.09 -0.55 8.42 8.15 1i0aA1 LYS 163 HA -0.53 0.09 0.41 -0.75 4.32 3.54 1i0aA1 LYS 163 HB2 -0.07 -0.03 0.14 -0.04 1.87 1.88 1i0aA1 LYS 163 HB3 -0.16 -0.00 -0.03 -0.04 1.79 1.55 1i0aA1 LYS 163 HG2 -0.46 0.02 -0.02 -0.04 1.46 0.95 1i0aA1 LYS 163 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.38 1i0aA1 LYS 163 HD2 -0.04 -0.06 0.07 -0.04 1.69 1.62 1i0aA1 LYS 163 HD3 -0.07 0.05 0.08 -0.04 1.68 1.70 1i0aA1 LYS 163 HE2 0.07 0.01 0.05 -0.04 2.99 3.08 1i0aA1 LYS 163 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1i0aA1 ALA 164 H -0.16 0.53 0.41 -0.55 8.40 8.64 1i0aA1 ALA 164 HA -0.01 0.16 0.93 -0.75 4.34 4.67 1i0aA1 ALA 164 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.35 1i0aA1 LEU 165 H -0.07 0.30 0.31 -0.55 8.37 8.36 1i0aA1 LEU 165 HA -0.03 0.17 0.58 -0.75 4.35 4.31 1i0aA1 LEU 165 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 1i0aA1 LEU 165 HB3 0.01 0.12 0.08 -0.04 1.64 1.82 1i0aA1 LEU 165 HG -0.01 -0.09 -0.27 -0.04 1.64 1.22 1i0aA1 LEU 165 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.70 1i0aA1 LEU 165 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1i0aA1 PRO 166 HA -0.04 0.15 0.62 -0.51 4.44 4.67 1i0aA1 PRO 166 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1i0aA1 PRO 166 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1i0aA1 PRO 166 HG2 0.04 -0.00 0.10 -0.04 2.03 2.12 1i0aA1 PRO 166 HG3 0.02 -0.00 0.07 -0.04 2.03 2.07 1i0aA1 PRO 166 HD2 0.02 0.13 0.28 -0.04 3.68 4.06 1i0aA1 PRO 166 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 1i0aA1 ILE 167 H -0.02 0.97 0.49 -0.55 8.25 9.14 1i0aA1 ILE 167 HA -0.02 0.11 0.75 -0.75 4.18 4.26 1i0aA1 ILE 167 HB -0.02 0.01 -0.23 -0.04 1.89 1.61 1i0aA1 ILE 167 HG12 0.00 -0.07 0.14 -0.04 1.49 1.52 1i0aA1 ILE 167 HG13 -0.09 0.04 0.17 -0.04 1.21 1.28 1i0aA1 ILE 167 HG23 0.07 0.03 -0.38 -0.04 0.93 0.62 1i0aA1 ILE 167 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.80 1i0aA1 ARG 168 H 0.03 0.15 0.22 -0.55 8.46 8.30 1i0aA1 ARG 168 HA 0.09 0.30 1.01 -0.75 4.34 4.98 1i0aA1 ARG 168 HB2 0.05 -0.06 0.24 -0.04 1.90 2.09 1i0aA1 ARG 168 HB3 0.08 -0.04 0.13 -0.04 1.80 1.93 1i0aA1 ARG 168 HG2 0.06 0.11 0.01 -0.04 1.67 1.81 1i0aA1 ARG 168 HG3 0.05 -0.06 0.05 -0.04 1.67 1.66 1i0aA1 ARG 168 HD2 0.04 0.11 0.02 -0.04 3.22 3.34 1i0aA1 ARG 168 HD3 0.05 0.17 0.09 -0.04 3.22 3.48 1i0aA1 TRP 169 H 0.27 0.47 0.09 -0.55 7.97 8.26 1i0aA1 TRP 169 HA 0.07 0.05 0.35 -0.75 4.62 4.33 1i0aA1 TRP 169 HB2 -0.06 0.04 -0.02 -0.04 3.23 3.15 1i0aA1 TRP 169 HB3 -0.01 0.08 0.06 -0.04 3.23 3.32 1i0aA1 TRP 169 HD1 0.03 0.11 -0.04 -0.04 7.22 7.28 1i0aA1 TRP 169 HE1 0.05 0.06 -0.07 -0.04 10.20 10.20 1i0aA1 TRP 169 HE3 0.01 -0.00 -0.02 -0.04 7.59 7.53 1i0aA1 TRP 169 HZ2 0.10 0.08 -0.08 -0.04 7.44 7.49 1i0aA1 TRP 169 HZ3 0.27 -0.00 -0.09 -0.04 7.13 7.27 1i0aA1 TRP 169 HH2 0.24 0.01 -0.10 -0.04 7.19 7.30 1i0aA1 SER 170 H 0.13 0.21 -0.28 -0.55 8.46 7.98 1i0aA1 SER 170 HA -0.27 0.06 0.39 -0.75 4.49 3.92 1i0aA1 SER 170 HB2 0.03 0.00 0.01 -0.04 3.95 3.95 1i0aA1 SER 170 HB3 -0.03 -0.01 -0.04 -0.04 3.93 3.81 1i0aA1 GLN 171 H 0.03 0.34 -0.30 -0.55 8.47 8.00 1i0aA1 GLN 171 HA -0.03 0.07 0.41 -0.75 4.36 4.06 1i0aA1 GLN 171 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 1i0aA1 GLN 171 HB3 0.05 0.13 0.12 -0.04 2.02 2.27 1i0aA1 GLN 171 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 1i0aA1 GLN 171 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 1i0aA1 GLN 171 HE21 -0.02 0.40 -0.14 -0.04 6.97 7.17 1i0aA1 GLN 171 HE22 -0.03 -0.09 -0.04 -0.04 7.69 7.48 1i0aA1 PHE 172 H 0.12 0.30 -0.28 -0.55 8.34 7.93 1i0aA1 PHE 172 HA -0.03 0.03 0.41 -0.75 4.62 4.28 1i0aA1 PHE 172 HB2 0.10 -0.02 0.06 -0.04 3.15 3.25 1i0aA1 PHE 172 HB3 -0.18 0.26 0.17 -0.04 3.06 3.27 1i0aA1 PHE 172 HD2 -0.18 0.02 -0.03 -0.04 7.28 7.05 1i0aA1 PHE 172 HE2 0.18 -0.00 -0.06 -0.04 7.38 7.46 1i0aA1 PHE 172 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.23 1i0aA1 LEU 173 H -0.35 0.45 -0.06 -0.55 8.37 7.86 1i0aA1 LEU 173 HA -0.46 0.01 0.40 -0.75 4.35 3.55 1i0aA1 LEU 173 HB2 -0.34 0.07 0.11 -0.04 1.64 1.44 1i0aA1 LEU 173 HB3 -0.28 0.01 -0.01 -0.04 1.64 1.32 1i0aA1 LEU 173 HG -1.36 0.12 0.02 -0.04 1.64 0.37 1i0aA1 LEU 173 HD13 -0.35 0.00 -0.12 -0.04 0.93 0.42 1i0aA1 LEU 173 HD23 -0.50 -0.01 -0.02 -0.04 0.89 0.31 1i0aA1 LEU 174 H -0.16 0.57 -0.28 -0.55 8.37 7.95 1i0aA1 LEU 174 HA -0.11 -0.01 0.38 -0.75 4.35 3.85 1i0aA1 LEU 174 HB2 -0.08 0.13 0.11 -0.04 1.64 1.75 1i0aA1 LEU 174 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.46 1i0aA1 LEU 174 HG -0.09 0.11 0.04 -0.04 1.64 1.66 1i0aA1 LEU 174 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1i0aA1 LEU 174 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1i0aA1 SER 175 H -0.18 0.45 -0.31 -0.55 8.46 7.88 1i0aA1 SER 175 HA -0.15 0.03 0.43 -0.75 4.49 4.05 1i0aA1 SER 175 HB2 -0.22 -0.07 0.06 -0.04 3.95 3.68 1i0aA1 SER 175 HB3 -0.13 0.09 0.14 -0.04 3.93 3.98 1i0aA1 HIS 176 H -0.26 0.40 -0.17 -0.55 8.41 7.83 1i0aA1 HIS 176 HA -0.24 0.01 0.46 -0.75 4.63 4.11 1i0aA1 HIS 176 HB2 -0.33 0.20 0.16 -0.04 3.26 3.26 1i0aA1 HIS 176 HB3 -0.21 -0.04 -0.01 -0.04 3.20 2.90 1i0aA1 HIS 176 HD2 -0.98 0.22 0.02 -0.04 6.97 6.18 1i0aA1 HIS 176 HE1 -0.12 -0.03 -0.14 -0.04 7.75 7.41 1i0aA1 ALA 177 H -0.10 0.48 -0.12 -0.55 8.40 8.11 1i0aA1 ALA 177 HA -0.06 -0.00 0.36 -0.75 4.34 3.89 1i0aA1 ALA 177 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 1i0aA1 VAL 178 H -0.11 0.56 -0.31 -0.55 8.24 7.83 1i0aA1 VAL 178 HA -0.06 0.03 0.45 -0.75 4.13 3.79 1i0aA1 VAL 178 HB -0.11 0.15 0.17 -0.04 2.12 2.29 1i0aA1 VAL 178 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.74 1i0aA1 VAL 178 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 1i0aA1 ALA 179 H -0.18 0.48 -0.12 -0.55 8.40 8.03 1i0aA1 ALA 179 HA -0.18 0.02 0.49 -0.75 4.34 3.93 1i0aA1 ALA 179 HB3 -0.63 0.03 0.14 -0.04 1.41 0.91 1i0aA1 LEU 180 H -0.11 0.68 -0.06 -0.55 8.37 8.34 1i0aA1 LEU 180 HA 0.06 -0.02 0.44 -0.75 4.35 4.08 1i0aA1 LEU 180 HB2 -0.03 0.13 0.09 -0.04 1.64 1.79 1i0aA1 LEU 180 HB3 0.01 -0.03 0.05 -0.04 1.64 1.62 1i0aA1 LEU 180 HG -0.03 0.09 0.04 -0.04 1.64 1.70 1i0aA1 LEU 180 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1i0aA1 LEU 180 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.90 1i0aA1 THR 181 H -0.04 0.36 -0.53 -0.55 8.28 7.51 1i0aA1 THR 181 HA -0.01 0.04 0.48 -0.75 4.39 4.15 1i0aA1 THR 181 HB -0.03 0.18 0.12 -0.04 4.32 4.55 1i0aA1 THR 181 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 1i0aA1 ARG 182 H -0.01 0.42 -0.20 -0.55 8.46 8.12 1i0aA1 ARG 182 HA 0.01 0.05 0.54 -0.75 4.34 4.19 1i0aA1 ARG 182 HB2 0.04 0.21 0.20 -0.04 1.90 2.31 1i0aA1 ARG 182 HB3 0.04 -0.07 0.04 -0.04 1.80 1.76 1i0aA1 ARG 182 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1i0aA1 ARG 182 HG3 -0.02 0.18 0.09 -0.04 1.67 1.88 1i0aA1 ARG 182 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1i0aA1 ARG 182 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1i0aA1 ASP 183 H 0.06 0.37 -0.20 -0.55 8.40 8.08 1i0aA1 ASP 183 HA 0.04 0.01 0.42 -0.75 4.63 4.36 1i0aA1 ASP 183 HB2 0.07 0.19 0.15 -0.04 2.71 3.08 1i0aA1 ASP 183 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 1i0aA1 SER 184 H 0.02 0.46 -0.26 -0.55 8.46 8.14 1i0aA1 SER 184 HA 0.02 -0.00 0.38 -0.75 4.49 4.12 1i0aA1 SER 184 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1i0aA1 SER 184 HB3 0.01 0.20 0.16 -0.04 3.93 4.26 1i0aA1 GLU 185 H 0.01 0.44 -0.28 -0.55 8.60 8.23 1i0aA1 GLU 185 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1i0aA1 GLU 185 HB2 0.00 0.11 0.16 -0.04 2.09 2.32 1i0aA1 GLU 185 HB3 0.01 0.10 0.15 -0.04 1.99 2.20 1i0aA1 GLU 185 HG2 0.01 -0.06 -0.09 -0.04 2.34 2.16 1i0aA1 GLU 185 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1i0aA1 ARG 186 H 0.02 0.56 -0.14 -0.55 8.46 8.35 1i0aA1 ARG 186 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 1i0aA1 ARG 186 HB2 0.02 0.13 0.20 -0.04 1.90 2.21 1i0aA1 ARG 186 HB3 0.01 -0.09 0.03 -0.04 1.80 1.71 1i0aA1 ARG 186 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 1i0aA1 ARG 186 HG3 0.02 0.14 0.06 -0.04 1.67 1.84 1i0aA1 ARG 186 HD2 0.00 -0.04 0.01 -0.04 3.22 3.14 1i0aA1 ARG 186 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1i0aA1 LEU 187 H 0.02 0.64 -0.19 -0.55 8.37 8.29 1i0aA1 LEU 187 HA 0.02 -0.05 0.38 -0.75 4.35 3.94 1i0aA1 LEU 187 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 1i0aA1 LEU 187 HB3 0.02 0.16 0.09 -0.04 1.64 1.86 1i0aA1 LEU 187 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 1i0aA1 LEU 187 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1i0aA1 LEU 187 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1i0aA1 GLY 188 H 0.01 0.46 -0.29 -0.55 8.43 8.06 1i0aA1 GLY 188 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 1i0aA1 GLY 188 HA3 0.01 0.11 0.31 -0.51 4.01 3.92 1i0aA1 GLU 189 H 0.01 0.41 -0.18 -0.55 8.60 8.30 1i0aA1 GLU 189 HA 0.01 0.05 0.48 -0.75 4.29 4.07 1i0aA1 GLU 189 HB2 0.01 0.10 0.16 -0.04 2.09 2.33 1i0aA1 GLU 189 HB3 0.01 -0.08 0.04 -0.04 1.99 1.93 1i0aA1 GLU 189 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1i0aA1 GLU 189 HG3 0.01 0.19 0.09 -0.04 2.34 2.59 1i0aA1 VAL 190 H 0.02 0.51 -0.20 -0.55 8.24 8.02 1i0aA1 VAL 190 HA 0.03 -0.01 0.40 -0.75 4.13 3.80 1i0aA1 VAL 190 HB 0.03 0.18 0.10 -0.04 2.12 2.39 1i0aA1 VAL 190 HG13 0.05 -0.04 -0.08 -0.04 0.97 0.86 1i0aA1 VAL 190 HG23 0.02 0.08 -0.04 -0.04 0.95 0.98 1i0aA1 LYS 191 H 0.02 0.43 -0.28 -0.55 8.42 8.03 1i0aA1 LYS 191 HA 0.02 -0.03 0.37 -0.75 4.32 3.92 1i0aA1 LYS 191 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 1i0aA1 LYS 191 HB3 0.01 0.20 0.12 -0.04 1.79 2.07 1i0aA1 LYS 191 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.28 1i0aA1 LYS 191 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1i0aA1 LYS 191 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1i0aA1 LYS 191 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1i0aA1 LYS 191 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1i0aA1 LYS 191 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1i0aA1 LYS 192 H 0.01 0.36 -0.35 -0.55 8.42 7.89 1i0aA1 LYS 192 HA 0.00 0.05 0.41 -0.75 4.32 4.03 1i0aA1 LYS 192 HB2 0.01 0.15 0.08 -0.04 1.87 2.06 1i0aA1 LYS 192 HB3 0.00 -0.06 0.01 -0.04 1.79 1.71 1i0aA1 LYS 192 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1i0aA1 LYS 192 HG3 0.01 0.21 0.11 -0.04 1.46 1.74 1i0aA1 LYS 192 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1i0aA1 LYS 192 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1i0aA1 LYS 192 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1i0aA1 LYS 192 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 1i0aA1 ARG 193 H 0.02 0.35 -0.27 -0.55 8.46 8.01 1i0aA1 ARG 193 HA 0.01 0.11 0.61 -0.75 4.34 4.31 1i0aA1 ARG 193 HB2 0.05 0.11 0.10 -0.04 1.90 2.11 1i0aA1 ARG 193 HB3 0.05 -0.10 0.03 -0.04 1.80 1.74 1i0aA1 ARG 193 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 1i0aA1 ARG 193 HG3 0.02 0.09 -0.04 -0.04 1.67 1.70 1i0aA1 ARG 193 HD2 0.04 -0.08 -0.03 -0.04 3.22 3.11 1i0aA1 ARG 193 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.15 1i0aA1 ILE 194 H 0.01 0.37 -0.17 -0.55 8.25 7.91 1i0aA1 ILE 194 HA -0.10 -0.00 0.55 -0.75 4.18 3.88 1i0aA1 ILE 194 HB 0.00 0.14 0.14 -0.04 1.89 2.13 1i0aA1 ILE 194 HG12 0.14 -0.12 0.01 -0.04 1.49 1.48 1i0aA1 ILE 194 HG13 0.08 0.14 0.00 -0.04 1.21 1.40 1i0aA1 ILE 194 HG23 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1i0aA1 ILE 194 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 1i0aA1 THR 195 H -0.03 0.35 -0.26 -0.55 8.28 7.79 1i0aA1 THR 195 HA -0.06 0.14 0.44 -0.75 4.39 4.17 1i0aA1 THR 195 HB -0.02 -0.37 0.32 -0.04 4.32 4.21 1i0aA1 THR 195 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 1i0aA1 VAL 196 H -0.07 0.28 -0.91 -0.55 8.24 6.99 1i0aA1 VAL 196 HA -0.03 0.07 0.55 -0.75 4.13 3.97 1i0aA1 VAL 196 HB -0.04 0.06 0.04 -0.04 2.12 2.14 1i0aA1 VAL 196 HG13 -0.01 -0.04 -0.42 -0.04 0.97 0.45 1i0aA1 VAL 196 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1i0aA1 LEU 197 H -0.03 0.69 0.27 -0.55 8.37 8.75 1i0aA1 LEU 197 HA -0.06 0.14 0.50 -0.75 4.35 4.17 1i0aA1 LEU 197 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 1i0aA1 LEU 197 HB3 -0.02 0.05 0.20 -0.04 1.64 1.83 1i0aA1 LEU 197 HG -0.01 -0.06 -0.26 -0.04 1.64 1.27 1i0aA1 LEU 197 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1i0aA1 LEU 197 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 1i0aA1 PRO 198 HA -0.01 0.08 0.65 -0.51 4.44 4.65 1i0aA1 PRO 198 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 1i0aA1 PRO 198 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1i0aA1 PRO 198 HG2 -0.05 -0.06 -0.01 -0.04 2.03 1.87 1i0aA1 PRO 198 HG3 -0.08 0.09 -0.08 -0.04 2.03 1.92 1i0aA1 PRO 198 HD2 -0.08 0.03 0.26 -0.04 3.68 3.84 1i0aA1 PRO 198 HD3 -0.11 0.49 0.30 -0.04 3.65 4.29 1i0aA1 LEU 199 H -0.03 0.11 -0.09 -0.55 8.37 7.81 1i0aA1 LEU 199 HA -0.04 -0.07 0.33 -0.75 4.35 3.83 1i0aA1 LEU 199 HB2 -0.02 0.03 0.08 -0.04 1.64 1.68 1i0aA1 LEU 199 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1i0aA1 LEU 199 HG 0.07 -0.00 -0.18 -0.04 1.64 1.48 1i0aA1 LEU 199 HD13 -0.16 -0.03 -0.02 -0.04 0.93 0.67 1i0aA1 LEU 199 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1i0aA1 GLY 200 H -0.02 -0.02 0.20 -0.55 8.43 8.04 1i0aA1 GLY 200 HA2 0.09 -0.02 0.30 -0.51 4.01 3.88 1i0aA1 GLY 200 HA3 0.05 0.22 0.72 -0.51 4.01 4.49 1i0aA1 SER 201 H -0.02 0.01 0.11 -0.55 8.46 8.02 1i0aA1 SER 201 HA 0.00 0.14 0.77 -0.75 4.49 4.65 1i0aA1 SER 201 HB2 -0.02 0.00 -0.06 -0.04 3.95 3.84 1i0aA1 SER 201 HB3 -0.00 0.00 0.03 -0.04 3.93 3.91 1i0aA1 GLY 202 H -0.02 -0.06 -0.09 -0.55 8.43 7.72 1i0aA1 GLY 202 HA2 -0.04 0.08 0.28 -0.51 4.01 3.82 1i0aA1 GLY 202 HA3 -0.01 0.24 0.21 -0.51 4.01 3.94 1i0aA1 VAL 203 H -0.03 0.18 0.15 -0.55 8.24 7.99 1i0aA1 VAL 203 HA -0.09 -0.04 0.47 -0.75 4.13 3.73 1i0aA1 VAL 203 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 1i0aA1 VAL 203 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 1i0aA1 VAL 203 HG23 -0.04 -0.00 0.04 -0.04 0.95 0.90 1i0aA1 LEU 204 H -0.01 -0.12 0.07 -0.55 8.37 7.76 1i0aA1 LEU 204 HA 0.00 0.19 0.44 -0.75 4.35 4.23 1i0aA1 LEU 204 HB2 0.01 0.13 -0.23 -0.04 1.64 1.51 1i0aA1 LEU 204 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.49 1i0aA1 LEU 204 HG 0.02 -0.02 -0.14 -0.04 1.64 1.46 1i0aA1 LEU 204 HD13 0.04 0.02 0.12 -0.04 0.93 1.06 1i0aA1 LEU 204 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 1i0aA1 ALA 205 H -0.00 -0.00 0.17 -0.55 8.40 8.02 1i0aA1 ALA 205 HA 0.01 0.14 0.66 -0.75 4.34 4.39 1i0aA1 ALA 205 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1i0aA1 GLY 206 H -0.00 0.10 -0.22 -0.55 8.43 7.76 1i0aA1 GLY 206 HA2 0.01 0.00 0.20 -0.51 4.01 3.71 1i0aA1 GLY 206 HA3 0.01 0.24 0.82 -0.51 4.01 4.57 1i0aA1 ASN 207 H 0.02 0.33 0.08 -0.55 8.53 8.41 1i0aA1 ASN 207 HA 0.03 0.13 0.56 -0.75 4.76 4.73 1i0aA1 ASN 207 HB2 0.06 -0.03 -0.00 -0.04 2.88 2.87 1i0aA1 ASN 207 HB3 0.04 0.04 0.15 -0.04 2.79 2.97 1i0aA1 ASN 207 HD21 0.20 0.11 -0.04 -0.04 7.03 7.26 1i0aA1 ASN 207 HD22 0.20 -0.10 -0.01 -0.04 7.74 7.79 1i0aA1 PRO 208 HA 0.01 0.20 0.68 -0.51 4.44 4.82 1i0aA1 PRO 208 HB2 0.01 0.05 0.14 -0.04 2.28 2.43 1i0aA1 PRO 208 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1i0aA1 PRO 208 HG2 0.02 0.06 -0.03 -0.04 2.03 2.03 1i0aA1 PRO 208 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 1i0aA1 PRO 208 HD2 0.04 0.11 0.27 -0.04 3.68 4.05 1i0aA1 PRO 208 HD3 0.02 0.20 0.27 -0.04 3.65 4.10 1i0aA1 LEU 209 H 0.02 0.02 -0.30 -0.55 8.37 7.56 1i0aA1 LEU 209 HA 0.00 0.31 0.95 -0.75 4.35 4.86 1i0aA1 LEU 209 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.55 1i0aA1 LEU 209 HB3 -0.01 0.11 0.12 -0.04 1.64 1.81 1i0aA1 LEU 209 HG 0.02 -0.15 -0.28 -0.04 1.64 1.20 1i0aA1 LEU 209 HD13 0.02 0.01 -0.16 -0.04 0.93 0.77 1i0aA1 LEU 209 HD23 0.00 0.06 -0.08 -0.04 0.89 0.84 1i0aA1 GLU 210 H 0.00 0.15 -0.24 -0.55 8.60 7.97 1i0aA1 GLU 210 HA -0.00 0.04 0.28 -0.75 4.29 3.86 1i0aA1 GLU 210 HB2 -0.01 0.21 -0.16 -0.04 2.09 2.09 1i0aA1 GLU 210 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.10 1i0aA1 GLU 210 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.29 1i0aA1 GLU 210 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.09 1i0aA1 ILE 211 H 0.00 -0.11 -0.27 -0.55 8.25 7.32 1i0aA1 ILE 211 HA -0.05 0.18 0.32 -0.75 4.18 3.88 1i0aA1 ILE 211 HB 0.00 -0.04 -0.03 -0.04 1.89 1.78 1i0aA1 ILE 211 HG12 -0.06 -0.03 -0.11 -0.04 1.49 1.25 1i0aA1 ILE 211 HG13 -0.06 -0.06 -0.10 -0.04 1.21 0.95 1i0aA1 ILE 211 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.71 1i0aA1 ILE 211 HD13 -0.22 0.03 -0.20 -0.04 0.88 0.44 1i0aA1 ASP 212 H -0.04 0.20 0.11 -0.55 8.40 8.13 1i0aA1 ASP 212 HA -0.01 0.17 0.78 -0.75 4.63 4.82 1i0aA1 ASP 212 HB2 -0.02 0.18 0.10 -0.04 2.71 2.93 1i0aA1 ASP 212 HB3 -0.03 0.00 0.25 -0.04 2.70 2.88 1i0aA1 ARG 213 H 0.00 0.37 0.10 -0.55 8.46 8.37 1i0aA1 ARG 213 HA 0.02 0.06 0.37 -0.75 4.34 4.03 1i0aA1 ARG 213 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 1i0aA1 ARG 213 HB3 0.01 0.07 0.02 -0.04 1.80 1.87 1i0aA1 ARG 213 HG2 0.03 -0.06 -0.02 -0.04 1.67 1.59 1i0aA1 ARG 213 HG3 0.02 0.07 0.02 -0.04 1.67 1.73 1i0aA1 ARG 213 HD2 0.02 0.07 0.05 -0.04 3.22 3.32 1i0aA1 ARG 213 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1i0aA1 GLU 214 H -0.00 0.12 -0.17 -0.55 8.60 8.01 1i0aA1 GLU 214 HA -0.00 0.14 0.43 -0.75 4.29 4.10 1i0aA1 GLU 214 HB2 -0.00 0.04 0.07 -0.04 2.09 2.15 1i0aA1 GLU 214 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 1i0aA1 GLU 214 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 1i0aA1 GLU 214 HG3 -0.00 0.01 -0.16 -0.04 2.34 2.14 1i0aA1 LEU 215 H -0.01 0.17 -0.37 -0.55 8.37 7.62 1i0aA1 LEU 215 HA -0.01 0.09 0.42 -0.75 4.35 4.10 1i0aA1 LEU 215 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.64 1i0aA1 LEU 215 HB3 -0.02 0.22 0.15 -0.04 1.64 1.95 1i0aA1 LEU 215 HG -0.02 0.01 -0.21 -0.04 1.64 1.38 1i0aA1 LEU 215 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1i0aA1 LEU 215 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 1i0aA1 LEU 216 H 0.00 0.22 -0.23 -0.55 8.37 7.81 1i0aA1 LEU 216 HA 0.02 0.03 0.33 -0.75 4.35 3.98 1i0aA1 LEU 216 HB2 0.02 0.18 0.07 -0.04 1.64 1.87 1i0aA1 LEU 216 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.53 1i0aA1 LEU 216 HG 0.02 0.15 0.00 -0.04 1.64 1.77 1i0aA1 LEU 216 HD13 0.10 -0.02 -0.19 -0.04 0.93 0.77 1i0aA1 LEU 216 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.71 1i0aA1 ARG 217 H 0.00 0.48 -0.23 -0.55 8.46 8.16 1i0aA1 ARG 217 HA -0.01 -0.00 0.33 -0.75 4.34 3.91 1i0aA1 ARG 217 HB2 -0.00 -0.01 -0.02 -0.04 1.90 1.82 1i0aA1 ARG 217 HB3 -0.00 0.07 0.10 -0.04 1.80 1.92 1i0aA1 ARG 217 HG2 -0.01 0.10 -0.27 -0.04 1.67 1.45 1i0aA1 ARG 217 HG3 -0.01 -0.06 -0.24 -0.04 1.67 1.32 1i0aA1 ARG 217 HD2 -0.01 -0.12 -0.35 -0.04 3.22 2.70 1i0aA1 ARG 217 HD3 -0.00 -0.10 -0.11 -0.04 3.22 2.97 1i0aA1 SER 218 H -0.00 0.45 -0.21 -0.55 8.46 8.15 1i0aA1 SER 218 HA -0.00 0.07 0.43 -0.75 4.49 4.23 1i0aA1 SER 218 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 1i0aA1 SER 218 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 1i0aA1 GLU 219 H -0.00 0.64 -0.04 -0.55 8.60 8.65 1i0aA1 GLU 219 HA -0.00 0.01 0.40 -0.75 4.29 3.94 1i0aA1 GLU 219 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 1i0aA1 GLU 219 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 1i0aA1 GLU 219 HG2 -0.00 0.17 0.09 -0.04 2.34 2.56 1i0aA1 GLU 219 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.24 1i0aA1 LEU 220 H 0.00 0.49 -0.29 -0.55 8.37 8.02 1i0aA1 LEU 220 HA -0.00 0.08 0.59 -0.75 4.35 4.27 1i0aA1 LEU 220 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 1i0aA1 LEU 220 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 1i0aA1 LEU 220 HG 0.01 -0.02 -0.05 -0.04 1.64 1.55 1i0aA1 LEU 220 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1i0aA1 LEU 220 HD23 0.00 0.01 -0.19 -0.04 0.89 0.67 1i0aA1 ASP 221 H -0.01 0.34 -0.40 -0.55 8.40 7.79 1i0aA1 ASP 221 HA -0.01 0.04 0.33 -0.75 4.63 4.24 1i0aA1 ASP 221 HB2 -0.01 -0.02 -0.47 -0.04 2.71 2.17 1i0aA1 ASP 221 HB3 -0.01 -0.03 0.28 -0.04 2.70 2.91 1i0aA1 MET 222 H -0.01 0.45 0.05 -0.55 8.47 8.42 1i0aA1 MET 222 HA -0.02 0.13 0.83 -0.75 4.52 4.71 1i0aA1 MET 222 HB2 -0.02 -0.10 0.10 -0.04 2.15 2.09 1i0aA1 MET 222 HB3 -0.03 0.21 0.18 -0.04 2.03 2.35 1i0aA1 MET 222 HG2 -0.02 0.05 -0.29 -0.04 2.63 2.33 1i0aA1 MET 222 HG3 -0.03 -0.15 -0.06 -0.04 2.56 2.28 1i0aA1 MET 222 HE3 -0.03 0.03 -0.15 -0.04 2.10 1.92 1i0aA1 THR 223 H -0.02 0.26 0.25 -0.55 8.28 8.23 1i0aA1 THR 223 HA -0.01 0.10 0.53 -0.75 4.39 4.26 1i0aA1 THR 223 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1i0aA1 THR 223 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1i0aA1 SER 224 H -0.02 0.36 0.07 -0.55 8.46 8.33 1i0aA1 SER 224 HA -0.01 0.10 0.41 -0.75 4.49 4.24 1i0aA1 SER 224 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 1i0aA1 SER 224 HB3 -0.00 0.16 -0.05 -0.04 3.93 4.00 1i0aA1 ILE 225 H -0.00 0.21 0.13 -0.55 8.25 8.04 1i0aA1 ILE 225 HA -0.01 0.24 0.98 -0.75 4.18 4.63 1i0aA1 ILE 225 HB -0.00 0.10 0.01 -0.04 1.89 1.96 1i0aA1 ILE 225 HG12 -0.00 -0.07 0.02 -0.04 1.49 1.40 1i0aA1 ILE 225 HG13 0.00 0.07 -0.18 -0.04 1.21 1.06 1i0aA1 ILE 225 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.65 1i0aA1 ILE 225 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1i0aA1 THR 226 H -0.01 0.53 0.05 -0.55 8.28 8.30 1i0aA1 THR 226 HA 0.00 0.00 0.31 -0.75 4.39 3.95 1i0aA1 THR 226 HB 0.01 -0.10 -0.07 -0.04 4.32 4.12 1i0aA1 THR 226 HG23 -0.00 0.03 -0.22 -0.04 1.22 0.98 1i0aA1 LEU 227 H 0.01 0.09 0.15 -0.55 8.37 8.07 1i0aA1 LEU 227 HA 0.01 0.17 0.51 -0.75 4.35 4.28 1i0aA1 LEU 227 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 1i0aA1 LEU 227 HB3 0.01 0.00 0.02 -0.04 1.64 1.62 1i0aA1 LEU 227 HG 0.01 -0.00 0.05 -0.04 1.64 1.65 1i0aA1 LEU 227 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1i0aA1 LEU 227 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 1i0aA1 ASN 228 H 0.01 0.09 -0.05 -0.55 8.53 8.04 1i0aA1 ASN 228 HA 0.01 0.23 0.89 -0.75 4.76 5.14 1i0aA1 ASN 228 HB2 0.01 0.13 -0.10 -0.04 2.88 2.88 1i0aA1 ASN 228 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 1i0aA1 ASN 228 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1i0aA1 ASN 228 HD22 0.01 0.11 0.05 -0.04 7.74 7.86 1i0aA1 SER 229 H 0.01 0.26 0.09 -0.55 8.46 8.27 1i0aA1 SER 229 HA 0.01 0.08 0.34 -0.75 4.49 4.16 1i0aA1 SER 229 HB2 0.01 0.05 -0.14 -0.04 3.95 3.82 1i0aA1 SER 229 HB3 0.01 0.03 -0.04 -0.04 3.93 3.88 1i0aA1 ILE 230 H 0.02 0.07 -0.05 -0.55 8.25 7.73 1i0aA1 ILE 230 HA 0.03 0.15 0.49 -0.75 4.18 4.09 1i0aA1 ILE 230 HB 0.02 -0.08 0.08 -0.04 1.89 1.87 1i0aA1 ILE 230 HG12 0.02 0.05 0.05 -0.04 1.49 1.57 1i0aA1 ILE 230 HG13 0.01 -0.04 0.11 -0.04 1.21 1.24 1i0aA1 ILE 230 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 1i0aA1 ILE 230 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1i0aA1 ASP 231 H 0.02 0.05 -0.23 -0.55 8.40 7.70 1i0aA1 ASP 231 HA 0.03 0.08 0.39 -0.75 4.63 4.39 1i0aA1 ASP 231 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 1i0aA1 ASP 231 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1i0aA1 ALA 232 H 0.03 0.45 -0.14 -0.55 8.40 8.19 1i0aA1 ALA 232 HA 0.05 0.01 0.33 -0.75 4.34 3.98 1i0aA1 ALA 232 HB3 0.02 0.00 0.05 -0.04 1.41 1.43 1i0aA1 ILE 233 H 0.04 0.30 -0.46 -0.55 8.25 7.58 1i0aA1 ILE 233 HA 0.06 0.09 0.58 -0.75 4.18 4.16 1i0aA1 ILE 233 HB 0.04 0.13 0.12 -0.04 1.89 2.15 1i0aA1 ILE 233 HG12 0.00 0.03 -0.13 -0.04 1.49 1.35 1i0aA1 ILE 233 HG13 -0.02 0.06 -0.24 -0.04 1.21 0.96 1i0aA1 ILE 233 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.81 1i0aA1 ILE 233 HD13 -0.04 -0.05 -0.31 -0.04 0.88 0.43 1i0aA1 SER 234 H 0.07 0.33 -0.08 -0.55 8.46 8.24 1i0aA1 SER 234 HA 0.11 0.19 0.87 -0.75 4.49 4.90 1i0aA1 SER 234 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 1i0aA1 SER 234 HB3 0.08 -0.19 -0.25 -0.04 3.93 3.52 1i0aA1 GLU 235 H 0.08 0.45 -0.02 -0.55 8.60 8.57 1i0aA1 GLU 235 HA 0.02 0.14 0.79 -0.75 4.29 4.48 1i0aA1 GLU 235 HB2 0.05 -0.19 0.11 -0.04 2.09 2.02 1i0aA1 GLU 235 HB3 0.05 0.02 0.11 -0.04 1.99 2.12 1i0aA1 GLU 235 HG2 0.08 -0.07 -0.08 -0.04 2.34 2.23 1i0aA1 GLU 235 HG3 0.12 0.20 0.08 -0.04 2.34 2.70 1i0aA1 ARG 236 H -0.04 0.17 0.13 -0.55 8.46 8.17 1i0aA1 ARG 236 HA -0.36 0.21 0.76 -0.75 4.34 4.19 1i0aA1 ARG 236 HB2 -0.13 0.07 0.08 -0.04 1.90 1.87 1i0aA1 ARG 236 HB3 -0.29 -0.10 0.21 -0.04 1.80 1.58 1i0aA1 ARG 236 HG2 -0.04 0.12 -0.49 -0.04 1.67 1.22 1i0aA1 ARG 236 HG3 -0.09 0.00 -0.02 -0.04 1.67 1.52 1i0aA1 ARG 236 HD2 -0.21 -0.12 0.05 -0.04 3.22 2.90 1i0aA1 ARG 236 HD3 -0.05 0.17 0.13 -0.04 3.22 3.43 1i0aA1 ASP 237 H -0.01 0.20 -0.01 -0.55 8.40 8.03 1i0aA1 ASP 237 HA -0.05 0.10 0.44 -0.75 4.63 4.36 1i0aA1 ASP 237 HB2 0.09 0.02 0.10 -0.04 2.71 2.87 1i0aA1 ASP 237 HB3 0.04 0.06 -0.05 -0.04 2.70 2.71 1i0aA1 PHE 238 H 0.20 0.18 -0.14 -0.55 8.34 8.02 1i0aA1 PHE 238 HA 0.00 0.07 0.30 -0.75 4.62 4.23 1i0aA1 PHE 238 HB2 0.00 0.05 0.01 -0.04 3.15 3.17 1i0aA1 PHE 238 HB3 0.00 0.10 0.01 -0.04 3.06 3.14 1i0aA1 PHE 238 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 1i0aA1 PHE 238 HE2 0.01 0.09 -0.04 -0.04 7.38 7.40 1i0aA1 PHE 238 HZ 0.01 0.00 0.05 -0.04 7.32 7.34 1i0aA1 VAL 239 H -0.92 0.11 -0.52 -0.55 8.24 6.35 1i0aA1 VAL 239 HA -0.15 0.06 0.41 -0.75 4.13 3.70 1i0aA1 VAL 239 HB -0.39 0.19 0.14 -0.04 2.12 2.02 1i0aA1 VAL 239 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 1i0aA1 VAL 239 HG23 -0.72 -0.01 0.01 -0.04 0.95 0.18 1i0aA1 VAL 240 H -0.18 0.41 -0.01 -0.55 8.24 7.91 1i0aA1 VAL 240 HA -0.07 0.03 0.38 -0.75 4.13 3.71 1i0aA1 VAL 240 HB -0.06 0.05 0.18 -0.04 2.12 2.25 1i0aA1 VAL 240 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1i0aA1 VAL 240 HG23 -0.09 0.06 0.02 -0.04 0.95 0.90 1i0aA1 GLU 241 H -0.02 0.69 -0.05 -0.55 8.60 8.67 1i0aA1 GLU 241 HA 0.00 0.02 0.39 -0.75 4.29 3.94 1i0aA1 GLU 241 HB2 0.04 0.06 0.10 -0.04 2.09 2.25 1i0aA1 GLU 241 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 1i0aA1 GLU 241 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1i0aA1 GLU 241 HG3 0.02 0.07 -0.06 -0.04 2.34 2.34 1i0aA1 LEU 242 H 0.02 0.47 -0.13 -0.55 8.37 8.19 1i0aA1 LEU 242 HA 0.03 0.01 0.37 -0.75 4.35 4.01 1i0aA1 LEU 242 HB2 0.07 0.11 0.16 -0.04 1.64 1.93 1i0aA1 LEU 242 HB3 0.02 0.07 0.17 -0.04 1.64 1.86 1i0aA1 LEU 242 HG 0.03 -0.03 -0.18 -0.04 1.64 1.41 1i0aA1 LEU 242 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1i0aA1 LEU 242 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1i0aA1 ILE 243 H -0.01 0.56 -0.16 -0.55 8.25 8.09 1i0aA1 ILE 243 HA 0.00 -0.00 0.38 -0.75 4.18 3.81 1i0aA1 ILE 243 HB -0.03 0.10 0.09 -0.04 1.89 2.01 1i0aA1 ILE 243 HG12 -0.01 -0.07 -0.00 -0.04 1.49 1.36 1i0aA1 ILE 243 HG13 -0.03 0.28 0.11 -0.04 1.21 1.52 1i0aA1 ILE 243 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1i0aA1 ILE 243 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 1i0aA1 SER 244 H -0.01 0.61 -0.17 -0.55 8.46 8.35 1i0aA1 SER 244 HA 0.02 -0.03 0.44 -0.75 4.49 4.17 1i0aA1 SER 244 HB2 -0.00 0.10 0.15 -0.04 3.95 4.15 1i0aA1 SER 244 HB3 0.00 0.08 0.23 -0.04 3.93 4.20 1i0aA1 VAL 245 H 0.00 0.94 0.05 -0.55 8.24 8.68 1i0aA1 VAL 245 HA -0.01 -0.03 0.43 -0.75 4.13 3.77 1i0aA1 VAL 245 HB 0.01 0.13 0.11 -0.04 2.12 2.33 1i0aA1 VAL 245 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.78 1i0aA1 VAL 245 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 1i0aA1 ALA 246 H 0.00 0.59 -0.24 -0.55 8.40 8.21 1i0aA1 ALA 246 HA 0.00 0.00 0.46 -0.75 4.34 4.05 1i0aA1 ALA 246 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1i0aA1 THR 247 H 0.00 0.50 -0.25 -0.55 8.28 7.98 1i0aA1 THR 247 HA 0.01 0.01 0.52 -0.75 4.39 4.18 1i0aA1 THR 247 HB 0.03 0.15 0.22 -0.04 4.32 4.69 1i0aA1 THR 247 HG23 0.08 -0.02 -0.08 -0.04 1.22 1.16 1i0aA1 LEU 248 H -0.05 0.54 0.00 -0.55 8.37 8.31 1i0aA1 LEU 248 HA -0.17 0.02 0.44 -0.75 4.35 3.89 1i0aA1 LEU 248 HB2 -0.09 0.03 0.12 -0.04 1.64 1.67 1i0aA1 LEU 248 HB3 -0.11 0.11 0.13 -0.04 1.64 1.72 1i0aA1 LEU 248 HG -0.44 -0.02 -0.12 -0.04 1.64 1.02 1i0aA1 LEU 248 HD13 -0.16 -0.02 0.05 -0.04 0.93 0.77 1i0aA1 LEU 248 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 1i0aA1 LEU 249 H -0.09 0.45 -0.27 -0.55 8.37 7.91 1i0aA1 LEU 249 HA -0.08 0.01 0.43 -0.75 4.35 3.96 1i0aA1 LEU 249 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1i0aA1 LEU 249 HB3 -0.02 0.12 0.17 -0.04 1.64 1.87 1i0aA1 LEU 249 HG 0.01 0.01 -0.19 -0.04 1.64 1.44 1i0aA1 LEU 249 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1i0aA1 LEU 249 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1i0aA1 MET 250 H -0.04 0.51 -0.19 -0.55 8.47 8.20 1i0aA1 MET 250 HA -0.00 -0.01 0.42 -0.75 4.52 4.17 1i0aA1 MET 250 HB2 -0.01 0.15 0.24 -0.04 2.15 2.49 1i0aA1 MET 250 HB3 -0.00 -0.10 0.05 -0.04 2.03 1.93 1i0aA1 MET 250 HG2 -0.00 0.29 0.13 -0.04 2.63 3.01 1i0aA1 MET 250 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 1i0aA1 MET 250 HE3 0.00 -0.02 -0.17 -0.04 2.10 1.87 1i0aA1 ILE 251 H -0.10 0.48 -0.29 -0.55 8.25 7.78 1i0aA1 ILE 251 HA -0.05 0.00 0.43 -0.75 4.18 3.81 1i0aA1 ILE 251 HB -0.20 0.20 0.21 -0.04 1.89 2.06 1i0aA1 ILE 251 HG12 -0.09 0.33 0.07 -0.04 1.49 1.75 1i0aA1 ILE 251 HG13 -0.11 -0.06 0.00 -0.04 1.21 1.00 1i0aA1 ILE 251 HG23 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1i0aA1 ILE 251 HD13 -0.11 -0.03 -0.00 -0.04 0.88 0.70 1i0aA1 HIS 252 H -0.14 0.52 -0.14 -0.55 8.41 8.11 1i0aA1 HIS 252 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 1i0aA1 HIS 252 HB2 -0.00 0.26 0.21 -0.04 3.26 3.69 1i0aA1 HIS 252 HB3 0.01 -0.07 0.01 -0.04 3.20 3.11 1i0aA1 HIS 252 HD2 -0.03 -0.06 -0.02 -0.04 6.97 6.82 1i0aA1 HIS 252 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1i0aA1 LEU 253 H 0.07 0.53 -0.11 -0.55 8.37 8.31 1i0aA1 LEU 253 HA 0.01 -0.01 0.44 -0.75 4.35 4.04 1i0aA1 LEU 253 HB2 0.01 0.13 0.08 -0.04 1.64 1.82 1i0aA1 LEU 253 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 1i0aA1 LEU 253 HG 0.04 0.19 0.02 -0.04 1.64 1.84 1i0aA1 LEU 253 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1i0aA1 LEU 253 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1i0aA1 SER 254 H 0.01 0.53 -0.33 -0.55 8.46 8.13 1i0aA1 SER 254 HA -0.01 -0.01 0.44 -0.75 4.49 4.15 1i0aA1 SER 254 HB2 -0.02 -0.07 0.15 -0.04 3.95 3.97 1i0aA1 SER 254 HB3 -0.01 0.11 0.18 -0.04 3.93 4.17 1i0aA1 LYS 255 H 0.04 0.47 -0.22 -0.55 8.42 8.15 1i0aA1 LYS 255 HA 0.00 0.04 0.56 -0.75 4.32 4.16 1i0aA1 LYS 255 HB2 0.08 0.15 0.17 -0.04 1.87 2.23 1i0aA1 LYS 255 HB3 0.04 -0.07 0.05 -0.04 1.79 1.78 1i0aA1 LYS 255 HG2 0.01 -0.06 0.01 -0.04 1.46 1.37 1i0aA1 LYS 255 HG3 0.03 0.35 0.10 -0.04 1.46 1.90 1i0aA1 LYS 255 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.59 1i0aA1 LYS 255 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 1i0aA1 LYS 255 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1i0aA1 LYS 255 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1i0aA1 LEU 256 H 0.04 0.48 -0.05 -0.55 8.37 8.30 1i0aA1 LEU 256 HA -0.06 0.02 0.44 -0.75 4.35 4.00 1i0aA1 LEU 256 HB2 -0.34 0.02 0.10 -0.04 1.64 1.39 1i0aA1 LEU 256 HB3 -0.11 0.10 0.17 -0.04 1.64 1.76 1i0aA1 LEU 256 HG -0.18 -0.02 -0.23 -0.04 1.64 1.17 1i0aA1 LEU 256 HD13 -0.76 -0.02 0.01 -0.04 0.93 0.12 1i0aA1 LEU 256 HD23 -0.23 0.01 -0.03 -0.04 0.89 0.59 1i0aA1 ALA 257 H -0.03 0.61 -0.19 -0.55 8.40 8.23 1i0aA1 ALA 257 HA -0.04 -0.02 0.38 -0.75 4.34 3.90 1i0aA1 ALA 257 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1i0aA1 GLU 258 H -0.04 0.42 -0.35 -0.55 8.60 8.09 1i0aA1 GLU 258 HA -0.08 -0.01 0.41 -0.75 4.29 3.85 1i0aA1 GLU 258 HB2 -0.05 0.05 0.15 -0.04 2.09 2.21 1i0aA1 GLU 258 HB3 -0.05 0.18 0.21 -0.04 1.99 2.29 1i0aA1 GLU 258 HG2 -0.07 -0.02 -0.02 -0.04 2.34 2.20 1i0aA1 GLU 258 HG3 -0.12 -0.03 -0.23 -0.04 2.34 1.91 1i0aA1 ASP 259 H -0.06 0.57 -0.14 -0.55 8.40 8.22 1i0aA1 ASP 259 HA -0.41 -0.01 0.40 -0.75 4.63 3.86 1i0aA1 ASP 259 HB2 0.06 0.15 0.22 -0.04 2.71 3.10 1i0aA1 ASP 259 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.56 1i0aA1 LEU 260 H -0.06 0.69 -0.08 -0.55 8.37 8.37 1i0aA1 LEU 260 HA 0.08 0.01 0.43 -0.75 4.35 4.12 1i0aA1 LEU 260 HB2 0.00 0.08 0.07 -0.04 1.64 1.74 1i0aA1 LEU 260 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 1i0aA1 LEU 260 HG 0.05 0.13 0.01 -0.04 1.64 1.78 1i0aA1 LEU 260 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1i0aA1 LEU 260 HD23 0.37 -0.01 -0.12 -0.04 0.89 1.09 1i0aA1 ILE 261 H -0.09 0.50 -0.27 -0.55 8.25 7.84 1i0aA1 ILE 261 HA -0.03 0.02 0.46 -0.75 4.18 3.87 1i0aA1 ILE 261 HB -0.09 0.13 0.17 -0.04 1.89 2.05 1i0aA1 ILE 261 HG12 -0.02 -0.08 0.05 -0.04 1.49 1.40 1i0aA1 ILE 261 HG13 -0.04 0.25 0.06 -0.04 1.21 1.44 1i0aA1 ILE 261 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1i0aA1 ILE 261 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1i0aA1 ILE 262 H -0.24 0.48 -0.16 -0.55 8.25 7.78 1i0aA1 ILE 262 HA -0.30 0.03 0.53 -0.75 4.18 3.68 1i0aA1 ILE 262 HB -0.57 0.13 0.19 -0.04 1.89 1.60 1i0aA1 ILE 262 HG12 -0.26 -0.06 0.03 -0.04 1.49 1.16 1i0aA1 ILE 262 HG13 -0.24 0.19 0.10 -0.04 1.21 1.22 1i0aA1 ILE 262 HG23 -1.10 -0.02 -0.11 -0.04 0.93 -0.34 1i0aA1 ILE 262 HD13 -0.25 -0.02 -0.02 -0.04 0.88 0.55 1i0aA1 PHE 263 H -0.23 0.63 0.04 -0.55 8.34 8.22 1i0aA1 PHE 263 HA -0.29 0.02 0.42 -0.75 4.62 4.01 1i0aA1 PHE 263 HB2 0.03 0.06 0.09 -0.04 3.15 3.29 1i0aA1 PHE 263 HB3 0.12 -0.10 0.00 -0.04 3.06 3.04 1i0aA1 PHE 263 HD2 -0.10 -0.04 -0.11 -0.04 7.28 6.99 1i0aA1 PHE 263 HE2 -0.71 -0.03 -0.06 -0.04 7.38 6.54 1i0aA1 PHE 263 HZ -0.22 -0.04 -0.03 -0.04 7.32 7.00 1i0aA1 SER 264 H 0.02 0.30 -0.63 -0.55 8.46 7.60 1i0aA1 SER 264 HA 0.07 0.26 0.82 -0.75 4.49 4.88 1i0aA1 SER 264 HB2 0.05 -0.09 0.15 -0.04 3.95 4.02 1i0aA1 SER 264 HB3 0.07 -0.00 0.03 -0.04 3.93 3.99 1i0aA1 THR 265 H -0.02 0.36 -0.30 -0.55 8.28 7.77 1i0aA1 THR 265 HA 0.01 0.09 0.60 -0.75 4.39 4.34 1i0aA1 THR 265 HB 0.05 -0.16 0.19 -0.04 4.32 4.35 1i0aA1 THR 265 HG23 -0.05 0.06 0.20 -0.04 1.22 1.39 1i0aA1 THR 266 H 0.03 0.13 0.22 -0.55 8.28 8.11 1i0aA1 THR 266 HA 0.02 0.17 0.47 -0.75 4.39 4.30 1i0aA1 THR 266 HB 0.01 0.04 0.05 -0.04 4.32 4.38 1i0aA1 THR 266 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1i0aA1 GLU 267 H 0.05 -0.01 -0.13 -0.55 8.60 7.97 1i0aA1 GLU 267 HA -0.02 0.08 0.33 -0.75 4.29 3.93 1i0aA1 GLU 267 HB2 0.16 -0.04 0.04 -0.04 2.09 2.21 1i0aA1 GLU 267 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 1i0aA1 GLU 267 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 1i0aA1 GLU 267 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1i0aA1 PHE 268 H 0.18 0.03 -0.40 -0.55 8.34 7.60 1i0aA1 PHE 268 HA -0.37 0.14 0.75 -0.75 4.62 4.39 1i0aA1 PHE 268 HB2 -0.22 0.11 0.16 -0.04 3.15 3.16 1i0aA1 PHE 268 HB3 -0.81 -0.08 0.02 -0.04 3.06 2.14 1i0aA1 PHE 268 HD2 -0.40 -0.08 -0.07 -0.04 7.28 6.68 1i0aA1 PHE 268 HE2 -0.25 -0.04 -0.06 -0.04 7.38 6.99 1i0aA1 PHE 268 HZ -0.10 0.02 -0.04 -0.04 7.32 7.16 1i0aA1 GLY 269 H 0.03 0.72 0.05 -0.55 8.43 8.69 1i0aA1 GLY 269 HA2 0.04 0.08 0.30 -0.51 4.01 3.92 1i0aA1 GLY 269 HA3 0.03 0.01 0.32 -0.51 4.01 3.86 1i0aA1 PHE 270 H 0.03 0.30 -0.08 -0.55 8.34 8.03 1i0aA1 PHE 270 HA -0.14 0.10 0.65 -0.75 4.62 4.49 1i0aA1 PHE 270 HB2 -0.20 0.01 0.10 -0.04 3.15 3.02 1i0aA1 PHE 270 HB3 -0.37 -0.11 0.00 -0.04 3.06 2.54 1i0aA1 PHE 270 HD2 -0.62 -0.01 -0.22 -0.04 7.28 6.40 1i0aA1 PHE 270 HE2 0.04 0.07 -0.04 -0.04 7.38 7.41 1i0aA1 PHE 270 HZ 0.04 -0.02 0.04 -0.04 7.32 7.33 1i0aA1 VAL 271 H 0.11 0.48 0.09 -0.55 8.24 8.38 1i0aA1 VAL 271 HA -0.03 0.23 1.01 -0.75 4.13 4.58 1i0aA1 VAL 271 HB 0.09 -0.00 -0.07 -0.04 2.12 2.10 1i0aA1 VAL 271 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.66 1i0aA1 VAL 271 HG23 0.19 -0.02 -0.34 -0.04 0.95 0.74 1i0aA1 THR 272 H 0.03 0.62 0.28 -0.55 8.28 8.66 1i0aA1 THR 272 HA 0.04 0.15 0.85 -0.75 4.39 4.68 1i0aA1 THR 272 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 1i0aA1 THR 272 HG23 0.03 0.04 -0.08 -0.04 1.22 1.17 1i0aA1 LEU 273 H 0.05 0.17 0.10 -0.55 8.37 8.14 1i0aA1 LEU 273 HA 0.08 0.07 0.62 -0.75 4.35 4.36 1i0aA1 LEU 273 HB2 0.07 0.01 -0.01 -0.04 1.64 1.67 1i0aA1 LEU 273 HB3 0.11 0.05 -0.07 -0.04 1.64 1.70 1i0aA1 LEU 273 HG 0.06 0.01 -0.02 -0.04 1.64 1.66 1i0aA1 LEU 273 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1i0aA1 LEU 273 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1i0aA1 SER 274 H 0.13 0.11 0.08 -0.55 8.46 8.24 1i0aA1 SER 274 HA 0.07 0.14 0.46 -0.75 4.49 4.41 1i0aA1 SER 274 HB2 0.13 0.41 0.14 -0.04 3.95 4.59 1i0aA1 SER 274 HB3 0.30 -0.06 0.05 -0.04 3.93 4.18 1i0aA1 ASP 275 H 0.03 0.19 0.14 -0.55 8.40 8.22 1i0aA1 ASP 275 HA 0.02 0.13 0.33 -0.75 4.63 4.35 1i0aA1 ASP 275 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 1i0aA1 ASP 275 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 1i0aA1 ALA 276 H -0.01 0.02 -0.36 -0.55 8.40 7.50 1i0aA1 ALA 276 HA -0.17 0.13 0.45 -0.75 4.34 3.99 1i0aA1 ALA 276 HB3 -0.30 0.01 0.01 -0.04 1.41 1.09 1i0aA1 TYR 277 H 0.07 0.30 -0.46 -0.55 8.29 7.65 1i0aA1 TYR 277 HA 0.01 0.22 0.89 -0.75 4.56 4.92 1i0aA1 TYR 277 HB2 0.02 0.01 0.04 -0.04 3.06 3.09 1i0aA1 TYR 277 HB3 0.01 -0.10 0.16 -0.04 2.98 3.01 1i0aA1 TYR 277 HD2 0.01 -0.04 -0.08 -0.04 7.15 7.00 1i0aA1 TYR 277 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1i0aA1 SER 278 H 0.01 0.48 -0.28 -0.55 8.46 8.12 1i0aA1 SER 278 HA 0.04 -0.01 0.69 -0.75 4.49 4.46 1i0aA1 SER 278 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1i0aA1 SER 278 HB3 0.06 -0.01 -0.27 -0.04 3.93 3.68 1i0aA1 THR 279 H 0.02 0.37 0.34 -0.55 8.28 8.46 1i0aA1 THR 279 HA 0.00 0.20 0.82 -0.75 4.39 4.66 1i0aA1 THR 279 HB 0.00 0.05 0.09 -0.04 4.32 4.42 1i0aA1 THR 279 HG23 -0.00 -0.00 -0.17 -0.04 1.22 1.00 1i0aA1 GLY 280 H 0.00 0.19 0.18 -0.55 8.43 8.26 1i0aA1 GLY 280 HA2 0.01 0.22 0.97 -0.51 4.01 4.70 1i0aA1 GLY 280 HA3 0.01 0.14 0.32 -0.51 4.01 3.97 1i0aA1 SER 281 H 0.00 0.40 0.17 -0.55 8.46 8.49 1i0aA1 SER 281 HA 0.00 0.17 0.90 -0.75 4.49 4.80 1i0aA1 SER 281 HB2 0.00 0.08 0.04 -0.04 3.95 4.03 1i0aA1 SER 281 HB3 0.00 0.04 0.17 -0.04 3.93 4.11 1i0aA1 SER 282 H 0.00 0.19 0.14 -0.55 8.46 8.24 1i0aA1 SER 282 HA 0.00 0.14 0.36 -0.75 4.49 4.23 1i0aA1 SER 282 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1i0aA1 SER 282 HB3 0.00 -0.04 0.09 -0.04 3.93 3.95 1i0aA1 LEU 283 H 0.00 -0.01 -0.21 -0.55 8.37 7.60 1i0aA1 LEU 283 HA 0.00 0.19 0.63 -0.75 4.35 4.41 1i0aA1 LEU 283 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 1i0aA1 LEU 283 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1i0aA1 LEU 283 HG 0.00 0.06 0.01 -0.04 1.64 1.66 1i0aA1 LEU 283 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1i0aA1 LEU 283 HD23 0.00 0.01 0.01 -0.04 0.89 0.86 1i0aA1 LEU 284 H 0.00 0.07 -0.43 -0.55 8.37 7.46 1i0aA1 LEU 284 HA 0.00 0.24 0.88 -0.75 4.35 4.72 1i0aA1 LEU 284 HB2 0.00 -0.05 0.22 -0.04 1.64 1.77 1i0aA1 LEU 284 HB3 0.00 -0.08 0.23 -0.04 1.64 1.75 1i0aA1 LEU 284 HG 0.00 -0.06 -0.27 -0.04 1.64 1.27 1i0aA1 LEU 284 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1i0aA1 LEU 284 HD23 0.00 0.05 0.03 -0.04 0.89 0.93 1i0aA1 PRO 285 HA 0.00 0.12 0.35 -0.51 4.44 4.40 1i0aA1 PRO 285 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1i0aA1 PRO 285 HB3 0.00 0.06 0.09 -0.04 2.02 2.12 1i0aA1 PRO 285 HG2 0.00 -0.00 -0.06 -0.04 2.03 1.93 1i0aA1 PRO 285 HG3 0.00 0.05 0.01 -0.04 2.03 2.04 1i0aA1 PRO 285 HD2 0.00 0.16 -0.01 -0.04 3.68 3.79 1i0aA1 PRO 285 HD3 0.00 0.24 -0.32 -0.04 3.65 3.53 1i0aA1 GLN 286 H 0.01 -0.06 -0.73 -0.55 8.47 7.14 1i0aA1 GLN 286 HA 0.01 0.19 0.74 -0.75 4.36 4.55 1i0aA1 GLN 286 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.06 1i0aA1 GLN 286 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1i0aA1 GLN 286 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 1i0aA1 GLN 286 HG3 0.00 0.04 -0.15 -0.04 2.39 2.25 1i0aA1 GLN 286 HE21 0.00 0.06 0.02 -0.04 6.97 7.02 1i0aA1 GLN 286 HE22 0.00 0.02 -0.04 -0.04 7.69 7.64 1i0aA1 LYS 287 H 0.01 0.25 0.08 -0.55 8.42 8.20 1i0aA1 LYS 287 HA 0.01 0.02 0.52 -0.75 4.32 4.11 1i0aA1 LYS 287 HB2 0.01 -0.06 0.20 -0.04 1.87 1.98 1i0aA1 LYS 287 HB3 0.01 -0.02 0.29 -0.04 1.79 2.03 1i0aA1 LYS 287 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 1i0aA1 LYS 287 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 1i0aA1 LYS 287 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 1i0aA1 LYS 287 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1i0aA1 LYS 287 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1i0aA1 LYS 287 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1i0aA1 LYS 288 H 0.01 0.21 0.20 -0.55 8.42 8.29 1i0aA1 LYS 288 HA 0.01 0.20 0.89 -0.75 4.32 4.67 1i0aA1 LYS 288 HB2 0.02 0.02 0.18 -0.04 1.87 2.06 1i0aA1 LYS 288 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 1i0aA1 LYS 288 HG2 0.02 0.03 -0.25 -0.04 1.46 1.21 1i0aA1 LYS 288 HG3 0.02 0.15 -0.39 -0.04 1.46 1.20 1i0aA1 LYS 288 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1i0aA1 LYS 288 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.61 1i0aA1 LYS 288 HE2 0.03 -0.03 -0.17 -0.04 2.99 2.78 1i0aA1 LYS 288 HE3 0.02 -0.07 -0.16 -0.04 2.99 2.74 1i0aA1 ASN 289 H 0.01 0.74 0.29 -0.55 8.53 9.02 1i0aA1 ASN 289 HA 0.01 0.16 0.62 -0.75 4.76 4.80 1i0aA1 ASN 289 HB2 0.01 -0.05 0.22 -0.04 2.88 3.02 1i0aA1 ASN 289 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1i0aA1 ASN 289 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.88 1i0aA1 ASN 289 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.58 1i0aA1 PRO 290 HA 0.04 0.22 0.63 -0.51 4.44 4.82 1i0aA1 PRO 290 HB2 0.01 -0.12 0.24 -0.04 2.28 2.37 1i0aA1 PRO 290 HB3 0.02 0.15 0.14 -0.04 2.02 2.29 1i0aA1 PRO 290 HG2 0.00 -0.06 0.08 -0.04 2.03 2.01 1i0aA1 PRO 290 HG3 -0.00 0.12 0.13 -0.04 2.03 2.24 1i0aA1 PRO 290 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1i0aA1 PRO 290 HD3 0.01 0.37 0.33 -0.04 3.65 4.32 1i0aA1 ASP 291 H 0.03 0.53 -0.26 -0.55 8.40 8.16 1i0aA1 ASP 291 HA 0.02 0.02 0.28 -0.75 4.63 4.20 1i0aA1 ASP 291 HB2 0.03 0.06 -0.05 -0.04 2.71 2.71 1i0aA1 ASP 291 HB3 0.02 0.02 -0.09 -0.04 2.70 2.61 1i0aA1 SER 292 H 0.06 0.31 -0.27 -0.55 8.46 8.02 1i0aA1 SER 292 HA 0.06 0.07 0.41 -0.75 4.49 4.28 1i0aA1 SER 292 HB2 0.13 -0.00 0.00 -0.04 3.95 4.03 1i0aA1 SER 292 HB3 0.20 0.03 0.07 -0.04 3.93 4.19 1i0aA1 LEU 293 H 0.03 0.24 -0.14 -0.55 8.37 7.94 1i0aA1 LEU 293 HA -0.01 0.06 0.50 -0.75 4.35 4.15 1i0aA1 LEU 293 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 1i0aA1 LEU 293 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1i0aA1 LEU 293 HG -0.02 -0.00 0.05 -0.04 1.64 1.63 1i0aA1 LEU 293 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 1i0aA1 LEU 293 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1i0aA1 GLU 294 H 0.01 0.49 -0.11 -0.55 8.60 8.44 1i0aA1 GLU 294 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1i0aA1 GLU 294 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 1i0aA1 GLU 294 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1i0aA1 GLU 294 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1i0aA1 GLU 294 HG3 0.00 0.35 0.00 -0.04 2.34 2.66 1i0aA1 LEU 295 H 0.01 0.44 -0.31 -0.55 8.37 7.96 1i0aA1 LEU 295 HA 0.01 0.00 0.39 -0.75 4.35 4.00 1i0aA1 LEU 295 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 1i0aA1 LEU 295 HB3 0.02 0.17 0.15 -0.04 1.64 1.94 1i0aA1 LEU 295 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 1i0aA1 LEU 295 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1i0aA1 LEU 295 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1i0aA1 ILE 296 H 0.01 0.45 -0.14 -0.55 8.25 8.02 1i0aA1 ILE 296 HA 0.00 -0.00 0.37 -0.75 4.18 3.80 1i0aA1 ILE 296 HB -0.01 0.09 0.20 -0.04 1.89 2.13 1i0aA1 ILE 296 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 1i0aA1 ILE 296 HG13 0.00 0.22 0.12 -0.04 1.21 1.51 1i0aA1 ILE 296 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.66 1i0aA1 ILE 296 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 1i0aA1 ARG 297 H -0.01 0.65 -0.10 -0.55 8.46 8.46 1i0aA1 ARG 297 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1i0aA1 ARG 297 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 1i0aA1 ARG 297 HB3 -0.01 0.08 0.17 -0.04 1.80 2.00 1i0aA1 ARG 297 HG2 -0.01 -0.03 -0.21 -0.04 1.67 1.38 1i0aA1 ARG 297 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.66 1i0aA1 ARG 297 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1i0aA1 ARG 297 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1i0aA1 SER 298 H -0.00 0.60 -0.15 -0.55 8.46 8.37 1i0aA1 SER 298 HA 0.00 -0.00 0.45 -0.75 4.49 4.19 1i0aA1 SER 298 HB2 0.01 -0.09 0.08 -0.04 3.95 3.91 1i0aA1 SER 298 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 1i0aA1 LYS 299 H 0.00 0.54 -0.26 -0.55 8.42 8.15 1i0aA1 LYS 299 HA 0.01 -0.06 0.46 -0.75 4.32 3.98 1i0aA1 LYS 299 HB2 0.00 0.22 0.12 -0.04 1.87 2.18 1i0aA1 LYS 299 HB3 0.01 -0.10 0.07 -0.04 1.79 1.72 1i0aA1 LYS 299 HG2 0.01 0.39 0.08 -0.04 1.46 1.89 1i0aA1 LYS 299 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.37 1i0aA1 LYS 299 HD2 0.00 -0.05 0.03 -0.04 1.69 1.64 1i0aA1 LYS 299 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1i0aA1 LYS 299 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1i0aA1 LYS 299 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1i0aA1 ALA 300 H 0.01 0.50 -0.43 -0.55 8.40 7.93 1i0aA1 ALA 300 HA 0.02 0.00 0.44 -0.75 4.34 4.05 1i0aA1 ALA 300 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1i0aA1 GLY 301 H 0.03 0.40 -0.20 -0.55 8.43 8.11 1i0aA1 GLY 301 HA2 0.14 0.03 0.45 -0.51 4.01 4.11 1i0aA1 GLY 301 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 1i0aA1 ARG 302 H 0.03 0.28 -0.10 -0.55 8.46 8.12 1i0aA1 ARG 302 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1i0aA1 ARG 302 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 1i0aA1 ARG 302 HB3 0.01 0.11 0.15 -0.04 1.80 2.03 1i0aA1 ARG 302 HG2 0.00 0.00 -0.35 -0.04 1.67 1.28 1i0aA1 ARG 302 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 1i0aA1 ARG 302 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1i0aA1 ARG 302 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1i0aA1 VAL 303 H 0.04 0.52 -0.20 -0.55 8.24 8.05 1i0aA1 VAL 303 HA 0.01 0.02 0.46 -0.75 4.13 3.87 1i0aA1 VAL 303 HB 0.04 0.11 0.14 -0.04 2.12 2.38 1i0aA1 VAL 303 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 1i0aA1 VAL 303 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1i0aA1 PHE 304 H 0.17 0.56 -0.09 -0.55 8.34 8.44 1i0aA1 PHE 304 HA -0.02 -0.01 0.43 -0.75 4.62 4.27 1i0aA1 PHE 304 HB2 -0.02 0.04 0.14 -0.04 3.15 3.27 1i0aA1 PHE 304 HB3 -0.02 0.13 0.20 -0.04 3.06 3.33 1i0aA1 PHE 304 HD2 -0.02 0.02 0.01 -0.04 7.28 7.25 1i0aA1 PHE 304 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.30 1i0aA1 PHE 304 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1i0aA1 GLY 305 H 0.00 0.58 -0.30 -0.55 8.43 8.17 1i0aA1 GLY 305 HA2 -0.34 -0.02 0.41 -0.51 4.01 3.55 1i0aA1 GLY 305 HA3 -0.11 0.11 0.30 -0.51 4.01 3.80 1i0aA1 ARG 306 H -0.07 0.42 -0.29 -0.55 8.46 7.98 1i0aA1 ARG 306 HA -0.08 0.01 0.52 -0.75 4.34 4.03 1i0aA1 ARG 306 HB2 -0.04 0.17 0.15 -0.04 1.90 2.15 1i0aA1 ARG 306 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.68 1i0aA1 ARG 306 HG2 -0.03 0.23 0.11 -0.04 1.67 1.95 1i0aA1 ARG 306 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 1i0aA1 ARG 306 HD2 -0.04 -0.11 0.09 -0.04 3.22 3.13 1i0aA1 ARG 306 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1i0aA1 LEU 307 H -0.11 0.41 -0.20 -0.55 8.37 7.92 1i0aA1 LEU 307 HA -0.07 0.00 0.44 -0.75 4.35 3.97 1i0aA1 LEU 307 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1i0aA1 LEU 307 HB3 -0.06 0.17 0.20 -0.04 1.64 1.91 1i0aA1 LEU 307 HG -0.00 -0.01 -0.20 -0.04 1.64 1.38 1i0aA1 LEU 307 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.85 1i0aA1 LEU 307 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1i0aA1 ALA 308 H -0.41 0.63 -0.02 -0.55 8.40 8.05 1i0aA1 ALA 308 HA -0.18 0.00 0.38 -0.75 4.34 3.79 1i0aA1 ALA 308 HB3 -0.44 0.03 0.09 -0.04 1.41 1.04 1i0aA1 ALA 309 H -0.16 0.50 -0.23 -0.55 8.40 7.96 1i0aA1 ALA 309 HA -0.09 0.02 0.37 -0.75 4.34 3.88 1i0aA1 ALA 309 HB3 -0.08 0.02 0.11 -0.04 1.41 1.43 1i0aA1 ILE 310 H -0.09 0.56 -0.13 -0.55 8.25 8.04 1i0aA1 ILE 310 HA -0.07 0.01 0.37 -0.75 4.18 3.74 1i0aA1 ILE 310 HB -0.07 0.01 0.09 -0.04 1.89 1.87 1i0aA1 ILE 310 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.24 1i0aA1 ILE 310 HG13 -0.08 -0.01 -0.15 -0.04 1.21 0.92 1i0aA1 ILE 310 HG23 -0.07 0.06 0.10 -0.04 0.93 0.98 1i0aA1 ILE 310 HD13 -0.09 -0.01 0.00 -0.04 0.88 0.74 1i0aA1 LEU 311 H -0.07 0.53 -0.18 -0.55 8.37 8.10 1i0aA1 LEU 311 HA -0.05 -0.02 0.43 -0.75 4.35 3.96 1i0aA1 LEU 311 HB2 -0.05 0.14 0.14 -0.04 1.64 1.82 1i0aA1 LEU 311 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 1i0aA1 LEU 311 HG -0.05 0.09 0.08 -0.04 1.64 1.73 1i0aA1 LEU 311 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 1i0aA1 LEU 311 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.80 1i0aA1 MET 312 H -0.06 0.50 -0.16 -0.55 8.47 8.20 1i0aA1 MET 312 HA -0.04 0.00 0.44 -0.75 4.52 4.17 1i0aA1 MET 312 HB2 -0.06 0.02 0.12 -0.04 2.15 2.19 1i0aA1 MET 312 HB3 -0.06 0.12 0.14 -0.04 2.03 2.19 1i0aA1 MET 312 HG2 -0.04 -0.04 -0.03 -0.04 2.63 2.48 1i0aA1 MET 312 HG3 -0.04 0.03 -0.03 -0.04 2.56 2.47 1i0aA1 MET 312 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 1i0aA1 VAL 313 H -0.06 0.41 -0.21 -0.55 8.24 7.83 1i0aA1 VAL 313 HA -0.05 0.02 0.38 -0.75 4.13 3.72 1i0aA1 VAL 313 HB -0.06 0.12 0.14 -0.04 2.12 2.27 1i0aA1 VAL 313 HG13 -0.07 -0.04 -0.21 -0.04 0.97 0.62 1i0aA1 VAL 313 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 1i0aA1 LEU 314 H -0.05 0.35 -0.22 -0.55 8.37 7.90 1i0aA1 LEU 314 HA -0.05 0.07 0.56 -0.75 4.35 4.17 1i0aA1 LEU 314 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 1i0aA1 LEU 314 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 1i0aA1 LEU 314 HG -0.07 0.09 0.01 -0.04 1.64 1.64 1i0aA1 LEU 314 HD13 -0.08 -0.04 -0.05 -0.04 0.93 0.73 1i0aA1 LEU 314 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 1i0aA1 LYS 315 H -0.04 0.39 -0.18 -0.55 8.42 8.04 1i0aA1 LYS 315 HA -0.02 -0.11 0.39 -0.75 4.32 3.82 1i0aA1 LYS 315 HB2 -0.03 0.06 0.14 -0.04 1.87 2.01 1i0aA1 LYS 315 HB3 -0.03 0.11 0.16 -0.04 1.79 1.99 1i0aA1 LYS 315 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1i0aA1 LYS 315 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1i0aA1 LYS 315 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1i0aA1 LYS 315 HD3 -0.02 0.06 -0.26 -0.04 1.68 1.41 1i0aA1 LYS 315 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1i0aA1 LYS 315 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1i0aA1 GLY 316 H -0.02 0.06 0.21 -0.55 8.43 8.13 1i0aA1 GLY 316 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.76 1i0aA1 GLY 316 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 1i0aA1 ILE 317 H -0.03 0.35 -0.13 -0.55 8.25 7.89 1i0aA1 ILE 317 HA -0.03 0.16 0.97 -0.75 4.18 4.53 1i0aA1 ILE 317 HB -0.05 -0.08 0.08 -0.04 1.89 1.81 1i0aA1 ILE 317 HG12 -0.04 0.22 0.06 -0.04 1.49 1.70 1i0aA1 ILE 317 HG13 -0.04 0.05 -0.03 -0.04 1.21 1.15 1i0aA1 ILE 317 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.77 1i0aA1 ILE 317 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.77 1i0aA1 PRO 318 HA -0.01 0.01 0.37 -0.51 4.44 4.31 1i0aA1 PRO 318 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.16 1i0aA1 PRO 318 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 1i0aA1 PRO 318 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1i0aA1 PRO 318 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 1i0aA1 PRO 318 HD2 -0.03 0.06 0.16 -0.04 3.68 3.83 1i0aA1 PRO 318 HD3 -0.02 0.22 0.26 -0.04 3.65 4.07 1i0aA1 SER 319 H 0.00 0.09 0.09 -0.55 8.46 8.09 1i0aA1 SER 319 HA 0.01 0.20 0.58 -0.75 4.49 4.52 1i0aA1 SER 319 HB2 0.01 -0.04 0.22 -0.04 3.95 4.09 1i0aA1 SER 319 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1i0aA1 THR 320 H 0.01 0.70 0.11 -0.55 8.28 8.55 1i0aA1 THR 320 HA 0.06 0.07 0.40 -0.75 4.39 4.17 1i0aA1 THR 320 HB 0.03 0.11 -0.13 -0.04 4.32 4.30 1i0aA1 THR 320 HG23 0.02 0.01 -0.32 -0.04 1.22 0.88 1i0aA1 PHE 321 H 0.19 0.10 0.14 -0.55 8.34 8.22 1i0aA1 PHE 321 HA -0.00 0.20 0.76 -0.75 4.62 4.83 1i0aA1 PHE 321 HB2 0.00 0.08 0.07 -0.04 3.15 3.26 1i0aA1 PHE 321 HB3 -0.00 -0.05 0.12 -0.04 3.06 3.09 1i0aA1 PHE 321 HD2 0.00 0.11 -0.06 -0.04 7.28 7.28 1i0aA1 PHE 321 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1i0aA1 PHE 321 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.14 1i0aA1 SER 322 H -0.86 0.35 0.28 -0.55 8.46 7.68 1i0aA1 SER 322 HA -0.23 0.12 0.58 -0.75 4.49 4.20 1i0aA1 SER 322 HB2 -0.13 -0.05 0.14 -0.04 3.95 3.87 1i0aA1 SER 322 HB3 -0.11 0.18 -0.17 -0.04 3.93 3.78 1i0aA1 LYS 323 H -0.16 0.22 0.15 -0.55 8.42 8.07 1i0aA1 LYS 323 HA -0.20 0.05 0.41 -0.75 4.32 3.82 1i0aA1 LYS 323 HB2 -0.07 0.02 0.14 -0.04 1.87 1.92 1i0aA1 LYS 323 HB3 -0.06 0.07 0.01 -0.04 1.79 1.77 1i0aA1 LYS 323 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.44 1i0aA1 LYS 323 HG3 -0.01 0.06 0.05 -0.04 1.46 1.51 1i0aA1 LYS 323 HD2 -0.01 0.06 0.05 -0.04 1.69 1.75 1i0aA1 LYS 323 HD3 -0.01 -0.05 0.10 -0.04 1.68 1.68 1i0aA1 LYS 323 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1i0aA1 LYS 323 HE3 0.09 -0.04 0.00 -0.04 2.99 3.00 1i0aA1 ASP 324 H -0.16 0.06 -0.39 -0.55 8.40 7.36 1i0aA1 ASP 324 HA -0.09 0.07 0.35 -0.75 4.63 4.20 1i0aA1 ASP 324 HB2 -0.12 0.01 0.03 -0.04 2.71 2.59 1i0aA1 ASP 324 HB3 -0.08 0.14 0.01 -0.04 2.70 2.73 1i0aA1 LEU 325 H -0.22 0.29 -0.15 -0.55 8.37 7.74 1i0aA1 LEU 325 HA -0.09 0.06 0.33 -0.75 4.35 3.90 1i0aA1 LEU 325 HB2 -0.29 0.10 0.16 -0.04 1.64 1.57 1i0aA1 LEU 325 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1i0aA1 LEU 325 HG -0.04 -0.01 0.02 -0.04 1.64 1.56 1i0aA1 LEU 325 HD13 -0.10 0.01 0.04 -0.04 0.93 0.83 1i0aA1 LEU 325 HD23 -0.08 0.00 0.15 -0.04 0.89 0.92 1i0aA1 GLN 326 H -0.10 0.49 -0.46 -0.55 8.47 7.85 1i0aA1 GLN 326 HA 0.00 -0.03 0.41 -0.75 4.36 3.98 1i0aA1 GLN 326 HB2 -0.01 -0.07 0.16 -0.04 2.15 2.19 1i0aA1 GLN 326 HB3 -0.04 0.32 0.17 -0.04 2.02 2.44 1i0aA1 GLN 326 HG2 -0.01 -0.01 -0.25 -0.04 2.40 2.09 1i0aA1 GLN 326 HG3 0.01 -0.11 0.13 -0.04 2.39 2.38 1i0aA1 GLN 326 HE21 -0.00 0.07 0.05 -0.04 6.97 7.05 1i0aA1 GLN 326 HE22 0.01 -0.03 0.08 -0.04 7.69 7.71 1i0aA1 GLU 327 H -0.05 0.51 -0.20 -0.55 8.60 8.31 1i0aA1 GLU 327 HA -0.03 0.01 0.46 -0.75 4.29 3.98 1i0aA1 GLU 327 HB2 -0.05 0.11 0.04 -0.04 2.09 2.15 1i0aA1 GLU 327 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.93 1i0aA1 GLU 327 HG2 -0.04 0.07 0.10 -0.04 2.34 2.43 1i0aA1 GLU 327 HG3 -0.05 0.03 0.05 -0.04 2.34 2.34 1i0aA1 ASP 328 H -0.03 0.51 -0.37 -0.55 8.40 7.96 1i0aA1 ASP 328 HA -0.05 0.06 0.43 -0.75 4.63 4.32 1i0aA1 ASP 328 HB2 -0.08 -0.07 0.06 -0.04 2.71 2.58 1i0aA1 ASP 328 HB3 -0.08 0.07 0.12 -0.04 2.70 2.77 1i0aA1 LYS 329 H 0.00 0.32 -0.11 -0.55 8.42 8.08 1i0aA1 LYS 329 HA 0.02 0.07 0.41 -0.75 4.32 4.06 1i0aA1 LYS 329 HB2 0.01 0.07 0.17 -0.04 1.87 2.08 1i0aA1 LYS 329 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 1i0aA1 LYS 329 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1i0aA1 LYS 329 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1i0aA1 LYS 329 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1i0aA1 LYS 329 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1i0aA1 LYS 329 HE2 0.04 0.03 0.09 -0.04 2.99 3.11 1i0aA1 LYS 329 HE3 0.02 0.07 0.12 -0.04 2.99 3.16 1i0aA1 GLU 330 H -0.01 0.19 -0.03 -0.55 8.60 8.21 1i0aA1 GLU 330 HA -0.00 0.02 0.39 -0.75 4.29 3.95 1i0aA1 GLU 330 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 1i0aA1 GLU 330 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.97 1i0aA1 GLU 330 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1i0aA1 GLU 330 HG3 -0.00 -0.05 0.09 -0.04 2.34 2.34 1i0aA1 ALA 331 H -0.02 0.32 -0.28 -0.55 8.40 7.87 1i0aA1 ALA 331 HA -0.02 0.03 0.41 -0.75 4.34 3.99 1i0aA1 ALA 331 HB3 -0.04 0.04 0.12 -0.04 1.41 1.48 1i0aA1 VAL 332 H -0.01 0.61 0.01 -0.55 8.24 8.30 1i0aA1 VAL 332 HA -0.01 0.04 0.49 -0.75 4.13 3.90 1i0aA1 VAL 332 HB 0.03 -0.04 0.01 -0.04 2.12 2.07 1i0aA1 VAL 332 HG13 -0.02 0.00 0.07 -0.04 0.97 0.98 1i0aA1 VAL 332 HG23 0.03 0.14 0.13 -0.04 0.95 1.21 1i0aA1 LEU 333 H 0.01 0.61 -0.03 -0.55 8.37 8.41 1i0aA1 LEU 333 HA 0.02 0.01 0.42 -0.75 4.35 4.04 1i0aA1 LEU 333 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1i0aA1 LEU 333 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1i0aA1 LEU 333 HG 0.02 0.19 0.10 -0.04 1.64 1.90 1i0aA1 LEU 333 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1i0aA1 LEU 333 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 1i0aA1 ASP 334 H -0.00 0.55 -0.21 -0.55 8.40 8.19 1i0aA1 ASP 334 HA 0.00 -0.00 0.42 -0.75 4.63 4.29 1i0aA1 ASP 334 HB2 -0.01 0.02 0.13 -0.04 2.71 2.82 1i0aA1 ASP 334 HB3 -0.01 0.17 0.17 -0.04 2.70 2.99 1i0aA1 VAL 335 H -0.00 0.42 -0.15 -0.55 8.24 7.95 1i0aA1 VAL 335 HA 0.00 -0.00 0.43 -0.75 4.13 3.81 1i0aA1 VAL 335 HB 0.00 0.12 0.20 -0.04 2.12 2.41 1i0aA1 VAL 335 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1i0aA1 VAL 335 HG23 -0.01 0.08 0.10 -0.04 0.95 1.08 1i0aA1 VAL 336 H 0.01 0.67 -0.02 -0.55 8.24 8.35 1i0aA1 VAL 336 HA 0.02 0.02 0.40 -0.75 4.13 3.81 1i0aA1 VAL 336 HB 0.03 -0.03 0.03 -0.04 2.12 2.11 1i0aA1 VAL 336 HG13 0.03 0.04 0.01 -0.04 0.97 1.01 1i0aA1 VAL 336 HG23 0.02 0.03 0.10 -0.04 0.95 1.06 1i0aA1 ASP 337 H 0.01 0.59 -0.12 -0.55 8.40 8.34 1i0aA1 ASP 337 HA 0.01 0.02 0.45 -0.75 4.63 4.35 1i0aA1 ASP 337 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 1i0aA1 ASP 337 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1i0aA1 THR 338 H 0.00 0.63 -0.09 -0.55 8.28 8.27 1i0aA1 THR 338 HA -0.00 -0.01 0.44 -0.75 4.39 4.07 1i0aA1 THR 338 HB 0.00 0.08 0.21 -0.04 4.32 4.57 1i0aA1 THR 338 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 1i0aA1 LEU 339 H 0.01 0.75 -0.02 -0.55 8.37 8.56 1i0aA1 LEU 339 HA 0.00 -0.03 0.36 -0.75 4.35 3.94 1i0aA1 LEU 339 HB2 0.01 0.16 0.17 -0.04 1.64 1.94 1i0aA1 LEU 339 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 1i0aA1 LEU 339 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 1i0aA1 LEU 339 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1i0aA1 LEU 339 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1i0aA1 THR 340 H 0.00 0.58 -0.22 -0.55 8.28 8.10 1i0aA1 THR 340 HA -0.02 -0.00 0.41 -0.75 4.39 4.03 1i0aA1 THR 340 HB -0.01 0.10 0.21 -0.04 4.32 4.58 1i0aA1 THR 340 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 1i0aA1 ALA 341 H -0.03 0.59 -0.05 -0.55 8.40 8.37 1i0aA1 ALA 341 HA -0.08 0.01 0.47 -0.75 4.34 4.00 1i0aA1 ALA 341 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1i0aA1 VAL 342 H -0.02 0.66 -0.13 -0.55 8.24 8.20 1i0aA1 VAL 342 HA -0.01 -0.02 0.44 -0.75 4.13 3.78 1i0aA1 VAL 342 HB -0.01 0.11 0.13 -0.04 2.12 2.31 1i0aA1 VAL 342 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1i0aA1 VAL 342 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1i0aA1 LEU 343 H -0.04 0.65 -0.07 -0.55 8.37 8.37 1i0aA1 LEU 343 HA -0.01 -0.01 0.47 -0.75 4.35 4.04 1i0aA1 LEU 343 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 1i0aA1 LEU 343 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 1i0aA1 LEU 343 HG 0.01 0.19 0.09 -0.04 1.64 1.89 1i0aA1 LEU 343 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1i0aA1 LEU 343 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1i0aA1 GLN 344 H -0.12 0.40 -0.24 -0.55 8.47 7.96 1i0aA1 GLN 344 HA -0.04 0.04 0.47 -0.75 4.36 4.08 1i0aA1 GLN 344 HB2 -0.11 0.17 0.19 -0.04 2.15 2.36 1i0aA1 GLN 344 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1i0aA1 GLN 344 HG2 -0.16 -0.04 0.05 -0.04 2.40 2.20 1i0aA1 GLN 344 HG3 -0.66 0.07 0.08 -0.04 2.39 1.84 1i0aA1 GLN 344 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1i0aA1 GLN 344 HE22 0.02 -0.02 0.00 -0.04 7.69 7.66 1i0aA1 VAL 345 H -0.02 0.49 -0.07 -0.55 8.24 8.10 1i0aA1 VAL 345 HA 0.11 0.02 0.44 -0.75 4.13 3.95 1i0aA1 VAL 345 HB 0.01 0.10 0.15 -0.04 2.12 2.34 1i0aA1 VAL 345 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.92 1i0aA1 VAL 345 HG23 0.07 0.05 0.05 -0.04 0.95 1.08 1i0aA1 ALA 346 H -0.04 0.62 -0.14 -0.55 8.40 8.29 1i0aA1 ALA 346 HA -0.10 -0.04 0.39 -0.75 4.34 3.83 1i0aA1 ALA 346 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1i0aA1 THR 347 H -0.04 0.58 -0.17 -0.55 8.28 8.09 1i0aA1 THR 347 HA -0.04 -0.01 0.39 -0.75 4.39 3.98 1i0aA1 THR 347 HB 0.00 0.14 0.13 -0.04 4.32 4.55 1i0aA1 THR 347 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1i0aA1 GLY 348 H -0.10 0.46 -0.26 -0.55 8.43 7.99 1i0aA1 GLY 348 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 1i0aA1 GLY 348 HA3 -0.18 0.04 0.30 -0.51 4.01 3.67 1i0aA1 VAL 349 H -0.59 0.62 -0.04 -0.55 8.24 7.69 1i0aA1 VAL 349 HA -0.54 -0.07 0.33 -0.75 4.13 3.10 1i0aA1 VAL 349 HB -0.20 0.15 0.15 -0.04 2.12 2.18 1i0aA1 VAL 349 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 1i0aA1 VAL 349 HG23 -0.31 0.04 0.01 -0.04 0.95 0.65 1i0aA1 ILE 350 H -0.13 0.54 -0.19 -0.55 8.25 7.92 1i0aA1 ILE 350 HA 0.02 0.02 0.48 -0.75 4.18 3.95 1i0aA1 ILE 350 HB -0.05 0.10 0.08 -0.04 1.89 1.98 1i0aA1 ILE 350 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.33 1i0aA1 ILE 350 HG13 -0.08 0.06 0.02 -0.04 1.21 1.17 1i0aA1 ILE 350 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1i0aA1 ILE 350 HD13 -0.11 -0.02 -0.05 -0.04 0.88 0.66 1i0aA1 SER 351 H -0.04 0.52 -0.08 -0.55 8.46 8.31 1i0aA1 SER 351 HA 0.03 0.09 0.61 -0.75 4.49 4.47 1i0aA1 SER 351 HB2 0.03 -0.07 0.12 -0.04 3.95 3.98 1i0aA1 SER 351 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 1i0aA1 THR 352 H -0.00 0.40 -0.19 -0.55 8.28 7.94 1i0aA1 THR 352 HA 0.06 0.24 1.02 -0.75 4.39 4.95 1i0aA1 THR 352 HB 0.12 -0.13 0.18 -0.04 4.32 4.45 1i0aA1 THR 352 HG23 0.12 -0.00 -0.06 -0.04 1.22 1.24 1i0aA1 LEU 353 H 0.06 0.23 -0.19 -0.55 8.37 7.91 1i0aA1 LEU 353 HA 0.07 0.02 0.74 -0.75 4.35 4.42 1i0aA1 LEU 353 HB2 0.09 -0.06 0.00 -0.04 1.64 1.63 1i0aA1 LEU 353 HB3 0.06 0.22 0.15 -0.04 1.64 2.03 1i0aA1 LEU 353 HG 0.14 0.18 0.04 -0.04 1.64 1.96 1i0aA1 LEU 353 HD13 0.19 -0.03 -0.50 -0.04 0.93 0.54 1i0aA1 LEU 353 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.92 1i0aA1 GLN 354 H 0.04 0.77 0.35 -0.55 8.47 9.09 1i0aA1 GLN 354 HA 0.02 0.18 1.01 -0.75 4.36 4.81 1i0aA1 GLN 354 HB2 0.01 0.00 0.10 -0.04 2.15 2.23 1i0aA1 GLN 354 HB3 -0.01 0.02 -0.04 -0.04 2.02 1.95 1i0aA1 GLN 354 HG2 0.02 0.04 -0.07 -0.04 2.40 2.35 1i0aA1 GLN 354 HG3 0.03 0.06 -0.20 -0.04 2.39 2.25 1i0aA1 GLN 354 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1i0aA1 GLN 354 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1i0aA1 ILE 355 H -0.07 0.16 0.19 -0.55 8.25 7.98 1i0aA1 ILE 355 HA -0.23 0.26 0.90 -0.75 4.18 4.36 1i0aA1 ILE 355 HB -0.64 0.03 0.04 -0.04 1.89 1.27 1i0aA1 ILE 355 HG12 -0.12 0.03 0.17 -0.04 1.49 1.52 1i0aA1 ILE 355 HG13 -0.20 -0.12 -0.04 -0.04 1.21 0.81 1i0aA1 ILE 355 HG23 -0.54 0.02 -0.05 -0.04 0.93 0.31 1i0aA1 ILE 355 HD13 -0.25 0.00 0.02 -0.04 0.88 0.61 1i0aA1 ASN 356 H -0.16 0.80 0.17 -0.55 8.53 8.80 1i0aA1 ASN 356 HA -0.07 0.10 0.87 -0.75 4.76 4.90 1i0aA1 ASN 356 HB2 -0.01 0.31 0.27 -0.04 2.88 3.41 1i0aA1 ASN 356 HB3 -0.02 -0.18 0.16 -0.04 2.79 2.71 1i0aA1 ASN 356 HD21 0.01 -0.02 -0.35 -0.04 7.03 6.64 1i0aA1 ASN 356 HD22 0.03 0.27 -0.41 -0.04 7.74 7.58 1i0aA1 LYS 357 H -0.13 0.32 -0.04 -0.55 8.42 8.02 1i0aA1 LYS 357 HA -0.20 0.07 0.38 -0.75 4.32 3.82 1i0aA1 LYS 357 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.86 1i0aA1 LYS 357 HB3 -0.09 0.02 0.04 -0.04 1.79 1.72 1i0aA1 LYS 357 HG2 -0.14 -0.02 0.07 -0.04 1.46 1.33 1i0aA1 LYS 357 HG3 -0.14 0.05 0.04 -0.04 1.46 1.36 1i0aA1 LYS 357 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 1i0aA1 LYS 357 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1i0aA1 LYS 357 HE2 -0.05 -0.03 0.06 -0.04 2.99 2.92 1i0aA1 LYS 357 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 1i0aA1 GLU 358 H -0.06 0.08 -0.28 -0.55 8.60 7.79 1i0aA1 GLU 358 HA -0.04 0.05 0.45 -0.75 4.29 3.99 1i0aA1 GLU 358 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 1i0aA1 GLU 358 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1i0aA1 GLU 358 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 1i0aA1 GLU 358 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1i0aA1 ASN 359 H -0.02 0.14 -0.04 -0.55 8.53 8.07 1i0aA1 ASN 359 HA 0.03 -0.01 0.35 -0.75 4.76 4.37 1i0aA1 ASN 359 HB2 0.09 0.20 0.19 -0.04 2.88 3.32 1i0aA1 ASN 359 HB3 0.18 0.12 0.02 -0.04 2.79 3.07 1i0aA1 ASN 359 HD21 0.02 -0.11 0.06 -0.04 7.03 6.96 1i0aA1 ASN 359 HD22 0.05 0.47 0.21 -0.04 7.74 8.43 1i0aA1 MET 360 H -0.14 0.26 -0.39 -0.55 8.47 7.65 1i0aA1 MET 360 HA -0.58 0.07 0.50 -0.75 4.52 3.76 1i0aA1 MET 360 HB2 -0.27 0.06 0.21 -0.04 2.15 2.12 1i0aA1 MET 360 HB3 -0.40 0.03 0.13 -0.04 2.03 1.75 1i0aA1 MET 360 HG2 -1.08 -0.02 0.03 -0.04 2.63 1.53 1i0aA1 MET 360 HG3 -0.40 0.19 -0.01 -0.04 2.56 2.29 1i0aA1 MET 360 HE3 -0.94 0.04 -0.04 -0.04 2.10 1.12 1i0aA1 GLU 361 H -0.11 0.49 0.08 -0.55 8.60 8.51 1i0aA1 GLU 361 HA -0.08 0.03 0.54 -0.75 4.29 4.02 1i0aA1 GLU 361 HB2 -0.05 0.07 0.26 -0.04 2.09 2.33 1i0aA1 GLU 361 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 1i0aA1 GLU 361 HG2 -0.06 -0.06 0.13 -0.04 2.34 2.31 1i0aA1 GLU 361 HG3 -0.08 0.24 0.24 -0.04 2.34 2.70 1i0aA1 LYS 362 H -0.03 0.50 0.02 -0.55 8.42 8.35 1i0aA1 LYS 362 HA -0.01 -0.00 0.32 -0.75 4.32 3.87 1i0aA1 LYS 362 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.85 1i0aA1 LYS 362 HB3 0.01 0.12 0.04 -0.04 1.79 1.91 1i0aA1 LYS 362 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1i0aA1 LYS 362 HG3 0.00 0.04 -0.07 -0.04 1.46 1.39 1i0aA1 LYS 362 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1i0aA1 LYS 362 HD3 -0.01 0.01 0.10 -0.04 1.68 1.75 1i0aA1 LYS 362 HE2 -0.01 0.00 0.03 -0.04 2.99 2.96 1i0aA1 LYS 362 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1i0aA1 ALA 363 H -0.01 0.23 -0.96 -0.55 8.40 7.11 1i0aA1 ALA 363 HA 0.03 0.04 0.58 -0.75 4.34 4.24 1i0aA1 ALA 363 HB3 0.15 0.06 0.14 -0.04 1.41 1.72 1i0aA1 LEU 364 H -0.03 0.79 -0.14 -0.55 8.37 8.44 1i0aA1 LEU 364 HA -0.03 0.00 0.71 -0.75 4.35 4.27 1i0aA1 LEU 364 HB2 -0.03 0.22 0.31 -0.04 1.64 2.09 1i0aA1 LEU 364 HB3 -0.02 -0.12 0.04 -0.04 1.64 1.49 1i0aA1 LEU 364 HG -0.08 0.18 -0.01 -0.04 1.64 1.69 1i0aA1 LEU 364 HD13 -0.05 -0.05 -0.11 -0.04 0.93 0.69 1i0aA1 LEU 364 HD23 -0.05 -0.02 -0.20 -0.04 0.89 0.58 1i0aA1 THR 365 H -0.02 0.20 0.13 -0.55 8.28 8.05 1i0aA1 THR 365 HA -0.00 0.22 0.64 -0.75 4.39 4.49 1i0aA1 THR 365 HB -0.00 -0.10 0.11 -0.04 4.32 4.28 1i0aA1 THR 365 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.18 1i0aA1 PRO 366 HA 0.06 0.12 0.38 -0.51 4.44 4.49 1i0aA1 PRO 366 HB2 0.07 -0.13 0.01 -0.04 2.28 2.19 1i0aA1 PRO 366 HB3 0.05 0.10 0.11 -0.04 2.02 2.24 1i0aA1 PRO 366 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 1i0aA1 PRO 366 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1i0aA1 PRO 366 HD2 0.00 0.15 0.23 -0.04 3.68 4.02 1i0aA1 PRO 366 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 1i0aA1 GLU 367 H 0.02 0.18 -0.17 -0.55 8.60 8.08 1i0aA1 GLU 367 HA 0.04 0.01 0.40 -0.75 4.29 3.98 1i0aA1 GLU 367 HB2 0.01 0.07 -0.02 -0.04 2.09 2.11 1i0aA1 GLU 367 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1i0aA1 GLU 367 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 1i0aA1 GLU 367 HG3 0.00 -0.10 -0.07 -0.04 2.34 2.13 1i0aA1 LEU 368 H 0.00 0.31 -0.37 -0.55 8.37 7.77 1i0aA1 LEU 368 HA -0.00 0.13 0.33 -0.75 4.35 4.06 1i0aA1 LEU 368 HB2 -0.01 0.25 0.03 -0.04 1.64 1.87 1i0aA1 LEU 368 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.57 1i0aA1 LEU 368 HG -0.05 0.00 -0.27 -0.04 1.64 1.28 1i0aA1 LEU 368 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1i0aA1 LEU 368 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 1i0aA1 LEU 369 H 0.02 0.45 -0.70 -0.55 8.37 7.59 1i0aA1 LEU 369 HA -0.01 0.16 0.92 -0.75 4.35 4.66 1i0aA1 LEU 369 HB2 -0.01 0.13 0.04 -0.04 1.64 1.75 1i0aA1 LEU 369 HB3 -0.13 -0.04 0.08 -0.04 1.64 1.51 1i0aA1 LEU 369 HG 0.01 0.01 -0.18 -0.04 1.64 1.45 1i0aA1 LEU 369 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1i0aA1 LEU 369 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1i0aA1 SER 370 H 0.01 0.67 0.04 -0.55 8.46 8.64 1i0aA1 SER 370 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1i0aA1 SER 370 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1i0aA1 SER 370 HB3 0.03 0.01 0.18 -0.04 3.93 4.12 1i0aA1 THR 371 H 0.01 0.23 -0.34 -0.55 8.28 7.64 1i0aA1 THR 371 HA 0.03 0.11 0.55 -0.75 4.39 4.33 1i0aA1 THR 371 HB 0.04 0.08 0.06 -0.04 4.32 4.45 1i0aA1 THR 371 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 1i0aA1 ASP 372 H -0.01 0.27 -0.12 -0.55 8.40 8.00 1i0aA1 ASP 372 HA -0.01 0.05 0.47 -0.75 4.63 4.39 1i0aA1 ASP 372 HB2 -0.10 0.21 0.16 -0.04 2.71 2.94 1i0aA1 ASP 372 HB3 -0.07 -0.00 0.06 -0.04 2.70 2.65 1i0aA1 LEU 373 H -0.04 0.34 -0.32 -0.55 8.37 7.80 1i0aA1 LEU 373 HA -0.01 0.05 0.38 -0.75 4.35 4.01 1i0aA1 LEU 373 HB2 -0.09 0.03 0.06 -0.04 1.64 1.59 1i0aA1 LEU 373 HB3 0.05 0.21 0.10 -0.04 1.64 1.96 1i0aA1 LEU 373 HG 0.25 -0.02 -0.06 -0.04 1.64 1.78 1i0aA1 LEU 373 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1i0aA1 LEU 373 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 1i0aA1 ALA 374 H 0.05 0.28 -0.41 -0.55 8.40 7.77 1i0aA1 ALA 374 HA 0.08 0.10 0.56 -0.75 4.34 4.32 1i0aA1 ALA 374 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1i0aA1 LEU 375 H 0.03 0.46 -0.10 -0.55 8.37 8.21 1i0aA1 LEU 375 HA -0.00 0.01 0.44 -0.75 4.35 4.04 1i0aA1 LEU 375 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 1i0aA1 LEU 375 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 1i0aA1 LEU 375 HG 0.01 0.17 0.03 -0.04 1.64 1.81 1i0aA1 LEU 375 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1i0aA1 LEU 375 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 1i0aA1 TYR 376 H 0.14 0.43 -0.41 -0.55 8.29 7.90 1i0aA1 TYR 376 HA -0.04 0.03 0.36 -0.75 4.56 4.16 1i0aA1 TYR 376 HB2 -0.02 0.04 0.09 -0.04 3.06 3.12 1i0aA1 TYR 376 HB3 0.01 0.24 0.11 -0.04 2.98 3.31 1i0aA1 TYR 376 HD2 0.01 0.04 -0.05 -0.04 7.15 7.12 1i0aA1 TYR 376 HE2 0.06 -0.03 -0.08 -0.04 6.85 6.76 1i0aA1 LEU 377 H 0.01 0.29 -0.24 -0.55 8.37 7.89 1i0aA1 LEU 377 HA -0.41 0.04 0.36 -0.75 4.35 3.59 1i0aA1 LEU 377 HB2 -0.08 0.13 0.12 -0.04 1.64 1.76 1i0aA1 LEU 377 HB3 -0.18 -0.07 -0.02 -0.04 1.64 1.33 1i0aA1 LEU 377 HG -0.05 0.18 0.11 -0.04 1.64 1.83 1i0aA1 LEU 377 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1i0aA1 LEU 377 HD23 -0.90 -0.01 -0.10 -0.04 0.89 -0.16 1i0aA1 VAL 378 H -0.06 0.46 -0.25 -0.55 8.24 7.83 1i0aA1 VAL 378 HA -0.07 0.37 0.36 -0.75 4.13 4.04 1i0aA1 VAL 378 HB -0.04 0.13 0.16 -0.04 2.12 2.33 1i0aA1 VAL 378 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.78 1i0aA1 VAL 378 HG23 -0.02 0.05 -0.03 -0.04 0.95 0.91 1i0aA1 ARG 379 H -0.10 0.49 -0.31 -0.55 8.46 7.99 1i0aA1 ARG 379 HA -0.07 0.02 0.43 -0.75 4.34 3.96 1i0aA1 ARG 379 HB2 -0.11 0.17 0.11 -0.04 1.90 2.03 1i0aA1 ARG 379 HB3 -0.07 -0.07 0.09 -0.04 1.80 1.70 1i0aA1 ARG 379 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.54 1i0aA1 ARG 379 HG3 -0.04 0.32 0.08 -0.04 1.67 1.99 1i0aA1 ARG 379 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1i0aA1 ARG 379 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1i0aA1 LYS 380 H -0.22 0.35 -0.48 -0.55 8.42 7.51 1i0aA1 LYS 380 HA -0.16 0.07 0.62 -0.75 4.32 4.10 1i0aA1 LYS 380 HB2 -0.29 0.10 0.17 -0.04 1.87 1.80 1i0aA1 LYS 380 HB3 -0.21 -0.08 0.18 -0.04 1.79 1.64 1i0aA1 LYS 380 HG2 -0.64 0.18 0.00 -0.04 1.46 0.96 1i0aA1 LYS 380 HG3 -0.52 0.01 0.03 -0.04 1.46 0.94 1i0aA1 LYS 380 HD2 -0.17 -0.03 0.07 -0.04 1.69 1.52 1i0aA1 LYS 380 HD3 -0.19 0.05 -0.05 -0.04 1.68 1.45 1i0aA1 LYS 380 HE2 -0.07 -0.05 -0.00 -0.04 2.99 2.82 1i0aA1 LYS 380 HE3 -0.31 -0.01 -0.04 -0.04 2.99 2.58 1i0aA1 GLY 381 H -0.10 0.45 -0.56 -0.55 8.43 7.68 1i0aA1 GLY 381 HA2 -0.06 -0.01 0.27 -0.51 4.01 3.70 1i0aA1 GLY 381 HA3 -0.07 0.11 0.74 -0.51 4.01 4.28 1i0aA1 MET 382 H -0.11 0.28 -0.22 -0.55 8.47 7.88 1i0aA1 MET 382 HA -0.06 0.08 0.42 -0.75 4.52 4.21 1i0aA1 MET 382 HB2 -0.11 0.01 -0.02 -0.04 2.15 1.99 1i0aA1 MET 382 HB3 -0.10 -0.04 -0.23 -0.04 2.03 1.62 1i0aA1 MET 382 HG2 -0.05 0.07 -0.22 -0.04 2.63 2.39 1i0aA1 MET 382 HG3 -0.05 -0.00 -0.01 -0.04 2.56 2.46 1i0aA1 MET 382 HE3 -0.10 0.01 -0.04 -0.04 2.10 1.93 1i0aA1 PRO 383 HA -0.02 0.12 0.49 -0.51 4.44 4.51 1i0aA1 PRO 383 HB2 -0.02 -0.17 0.09 -0.04 2.28 2.14 1i0aA1 PRO 383 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 1i0aA1 PRO 383 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 1i0aA1 PRO 383 HG3 -0.02 0.14 0.11 -0.04 2.03 2.22 1i0aA1 PRO 383 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 1i0aA1 PRO 383 HD3 -0.04 0.27 0.26 -0.04 3.65 4.11 1i0aA1 ILE 384 H -0.01 0.20 0.19 -0.55 8.25 8.07 1i0aA1 ILE 384 HA -0.01 0.13 0.35 -0.75 4.18 3.89 1i0aA1 ILE 384 HB -0.01 0.08 0.14 -0.04 1.89 2.07 1i0aA1 ILE 384 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 1i0aA1 ILE 384 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.94 1i0aA1 ILE 384 HG23 -0.00 0.01 0.06 -0.04 0.93 0.95 1i0aA1 ILE 384 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1i0aA1 ARG 385 H -0.00 0.10 -0.14 -0.55 8.46 7.87 1i0aA1 ARG 385 HA 0.01 0.08 0.39 -0.75 4.34 4.06 1i0aA1 GLN 386 H -0.01 0.11 -0.25 -0.55 8.47 7.78 1i0aA1 GLN 386 HA 0.00 0.06 0.46 -0.75 4.36 4.13 1i0aA1 GLN 386 HB2 -0.02 0.11 0.07 -0.04 2.15 2.28 1i0aA1 GLN 386 HB3 -0.01 0.03 -0.00 -0.04 2.02 2.00 1i0aA1 GLN 386 HG2 -0.00 0.03 0.02 -0.04 2.40 2.40 1i0aA1 GLN 386 HG3 -0.01 -0.12 0.02 -0.04 2.39 2.24 1i0aA1 GLN 386 HE21 -0.01 0.04 0.04 -0.04 6.97 7.00 1i0aA1 GLN 386 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.60 1i0aA1 ALA 387 H -0.01 0.64 -0.16 -0.55 8.40 8.32 1i0aA1 ALA 387 HA -0.01 0.01 0.38 -0.75 4.34 3.96 1i0aA1 ALA 387 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 1i0aA1 GLN 388 H 0.01 0.67 -0.15 -0.55 8.47 8.45 1i0aA1 GLN 388 HA 0.04 -0.01 0.41 -0.75 4.36 4.05 1i0aA1 GLN 388 HB2 0.02 0.14 0.20 -0.04 2.15 2.46 1i0aA1 GLN 388 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.94 1i0aA1 GLN 388 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 1i0aA1 GLN 388 HG3 0.02 0.09 0.05 -0.04 2.39 2.51 1i0aA1 GLN 388 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1i0aA1 GLN 388 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1i0aA1 THR 389 H 0.03 0.47 -0.05 -0.55 8.28 8.17 1i0aA1 THR 389 HA 0.04 0.01 0.39 -0.75 4.39 4.06 1i0aA1 THR 389 HB 0.03 -0.03 0.07 -0.04 4.32 4.34 1i0aA1 THR 389 HG23 0.02 0.06 0.09 -0.04 1.22 1.35 1i0aA1 ALA 390 H 0.05 0.43 -0.42 -0.55 8.40 7.92 1i0aA1 ALA 390 HA 0.09 0.05 0.44 -0.75 4.34 4.16 1i0aA1 ALA 390 HB3 0.11 0.06 0.09 -0.04 1.41 1.63 1i0aA1 SER 391 H 0.10 0.56 0.01 -0.55 8.46 8.59 1i0aA1 SER 391 HA 0.14 -0.01 0.40 -0.75 4.49 4.26 1i0aA1 SER 391 HB2 0.08 -0.05 0.13 -0.04 3.95 4.07 1i0aA1 SER 391 HB3 0.12 -0.03 0.03 -0.04 3.93 4.01 1i0aA1 GLY 392 H 0.07 0.36 -0.58 -0.55 8.43 7.73 1i0aA1 GLY 392 HA2 0.06 -0.01 0.45 -0.51 4.01 4.00 1i0aA1 GLY 392 HA3 0.06 0.09 0.29 -0.51 4.01 3.94 1i0aA1 LYS 393 H 0.07 0.53 -0.08 -0.55 8.42 8.39 1i0aA1 LYS 393 HA 0.05 0.02 0.48 -0.75 4.32 4.12 1i0aA1 LYS 393 HB2 0.05 0.17 0.17 -0.04 1.87 2.23 1i0aA1 LYS 393 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1i0aA1 LYS 393 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.40 1i0aA1 LYS 393 HG3 0.04 0.26 0.16 -0.04 1.46 1.87 1i0aA1 LYS 393 HD2 0.04 0.04 0.07 -0.04 1.69 1.81 1i0aA1 LYS 393 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1i0aA1 LYS 393 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 1i0aA1 LYS 393 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.91 1i0aA1 ALA 394 H 0.07 0.34 -0.35 -0.55 8.40 7.91 1i0aA1 ALA 394 HA 0.02 0.04 0.44 -0.75 4.34 4.08 1i0aA1 ALA 394 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 1i0aA1 VAL 395 H 0.06 0.52 -0.06 -0.55 8.24 8.21 1i0aA1 VAL 395 HA 0.04 -0.04 0.44 -0.75 4.13 3.82 1i0aA1 VAL 395 HB 0.03 -0.04 0.10 -0.04 2.12 2.16 1i0aA1 VAL 395 HG13 0.05 0.06 0.10 -0.04 0.97 1.13 1i0aA1 VAL 395 HG23 0.05 0.06 0.05 -0.04 0.95 1.07 1i0aA1 HIS 396 H 0.14 0.32 -0.45 -0.55 8.41 7.87 1i0aA1 HIS 396 HA 0.01 0.05 0.49 -0.75 4.63 4.42 1i0aA1 HIS 396 HB2 0.01 0.09 0.12 -0.04 3.26 3.45 1i0aA1 HIS 396 HB3 0.01 0.12 0.14 -0.04 3.20 3.43 1i0aA1 HIS 396 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1i0aA1 HIS 396 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1i0aA1 LEU 397 H 0.11 0.57 -0.08 -0.55 8.37 8.42 1i0aA1 LEU 397 HA 0.10 0.03 0.43 -0.75 4.35 4.16 1i0aA1 LEU 397 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 1i0aA1 LEU 397 HB3 0.02 0.03 0.18 -0.04 1.64 1.83 1i0aA1 LEU 397 HG 0.00 -0.04 -0.21 -0.04 1.64 1.36 1i0aA1 LEU 397 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1i0aA1 LEU 397 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 1i0aA1 ALA 398 H 0.03 0.62 -0.05 -0.55 8.40 8.45 1i0aA1 ALA 398 HA -0.00 0.01 0.25 -0.75 4.34 3.84 1i0aA1 ALA 398 HB3 0.00 0.02 -0.21 -0.04 1.41 1.18 1i0aA1 GLU 399 H 0.02 0.32 -0.45 -0.55 8.60 7.95 1i0aA1 GLU 399 HA -0.02 -0.00 0.35 -0.75 4.29 3.87 1i0aA1 GLU 399 HB2 -0.04 0.39 0.27 -0.04 2.09 2.67 1i0aA1 GLU 399 HB3 -0.09 0.14 0.14 -0.04 1.99 2.14 1i0aA1 GLU 399 HG2 -0.09 -0.02 -0.05 -0.04 2.34 2.15 1i0aA1 GLU 399 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.27 1i0aA1 THR 400 H 0.04 0.41 -0.30 -0.55 8.28 7.89 1i0aA1 THR 400 HA 0.01 0.03 0.54 -0.75 4.39 4.22 1i0aA1 THR 400 HB 0.05 -0.08 0.07 -0.04 4.32 4.32 1i0aA1 THR 400 HG23 0.17 0.10 0.07 -0.04 1.22 1.53 1i0aA1 LYS 401 H 0.02 0.52 -0.08 -0.55 8.42 8.31 1i0aA1 LYS 401 HA 0.00 0.05 0.50 -0.75 4.32 4.12 1i0aA1 LYS 401 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1i0aA1 LYS 401 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 1i0aA1 LYS 401 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1i0aA1 LYS 401 HG3 0.01 0.12 0.02 -0.04 1.46 1.57 1i0aA1 LYS 401 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1i0aA1 LYS 401 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1i0aA1 LYS 401 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1i0aA1 LYS 401 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1i0aA1 GLY 402 H -0.00 0.24 -0.96 -0.55 8.43 7.16 1i0aA1 GLY 402 HA2 -0.01 0.04 0.27 -0.51 4.01 3.79 1i0aA1 GLY 402 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 1i0aA1 ILE 403 H -0.01 0.56 -0.23 -0.55 8.25 8.03 1i0aA1 ILE 403 HA -0.02 0.13 0.77 -0.75 4.18 4.31 1i0aA1 ILE 403 HB -0.04 -0.16 0.12 -0.04 1.89 1.78 1i0aA1 ILE 403 HG12 -0.02 0.05 -0.17 -0.04 1.49 1.31 1i0aA1 ILE 403 HG13 -0.03 -0.07 -0.46 -0.04 1.21 0.61 1i0aA1 ILE 403 HG23 -0.02 0.11 -0.17 -0.04 0.93 0.81 1i0aA1 ILE 403 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 1i0aA1 THR 404 H -0.03 0.13 0.11 -0.55 8.28 7.94 1i0aA1 THR 404 HA -0.01 0.19 0.67 -0.75 4.39 4.49 1i0aA1 THR 404 HB -0.00 -0.13 0.09 -0.04 4.32 4.23 1i0aA1 THR 404 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 1i0aA1 ILE 405 H 0.03 0.14 0.07 -0.55 8.25 7.95 1i0aA1 ILE 405 HA -0.01 0.14 0.29 -0.75 4.18 3.85 1i0aA1 ILE 405 HB 0.20 0.05 -0.05 -0.04 1.89 2.04 1i0aA1 ILE 405 HG12 0.10 -0.10 -0.05 -0.04 1.49 1.40 1i0aA1 ILE 405 HG13 0.30 0.01 -0.13 -0.04 1.21 1.35 1i0aA1 ILE 405 HG23 0.05 0.04 -0.07 -0.04 0.93 0.91 1i0aA1 ILE 405 HD13 0.13 0.07 -0.12 -0.04 0.88 0.92 1i0aA1 ASN 406 H -0.05 0.04 -0.22 -0.55 8.53 7.76 1i0aA1 ASN 406 HA -1.73 0.11 0.39 -0.75 4.76 2.78 1i0aA1 ASN 406 HB2 -0.36 0.08 0.12 -0.04 2.88 2.68 1i0aA1 ASN 406 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1i0aA1 ASN 406 HD21 -0.07 0.01 -0.07 -0.04 7.03 6.86 1i0aA1 ASN 406 HD22 -0.11 0.04 -0.07 -0.04 7.74 7.56 1i0aA1 ASN 407 H -0.17 0.31 -0.70 -0.55 8.53 7.42 1i0aA1 ASN 407 HA -0.18 0.18 0.77 -0.75 4.76 4.78 1i0aA1 ASN 407 HB2 -0.09 0.09 0.08 -0.04 2.88 2.93 1i0aA1 ASN 407 HB3 -0.08 -0.01 0.19 -0.04 2.79 2.85 1i0aA1 ASN 407 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.94 1i0aA1 ASN 407 HD22 -0.06 -0.11 0.05 -0.04 7.74 7.58 1i0aA1 LEU 408 H -0.25 0.40 -0.36 -0.55 8.37 7.61 1i0aA1 LEU 408 HA -0.08 0.09 0.83 -0.75 4.35 4.44 1i0aA1 LEU 408 HB2 -0.11 0.10 0.15 -0.04 1.64 1.74 1i0aA1 LEU 408 HB3 -0.09 -0.08 -0.01 -0.04 1.64 1.43 1i0aA1 LEU 408 HG -0.07 0.01 -0.08 -0.04 1.64 1.47 1i0aA1 LEU 408 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 1i0aA1 LEU 408 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 1i0aA1 THR 409 H -0.07 0.18 0.14 -0.55 8.28 7.98 1i0aA1 THR 409 HA -0.07 0.15 0.35 -0.75 4.39 4.07 1i0aA1 THR 409 HB -0.03 0.02 0.15 -0.04 4.32 4.41 1i0aA1 THR 409 HG23 -0.04 0.07 0.09 -0.04 1.22 1.29 1i0aA1 LEU 410 H -0.03 0.21 0.18 -0.55 8.37 8.18 1i0aA1 LEU 410 HA -0.03 0.14 0.40 -0.75 4.35 4.10 1i0aA1 LEU 410 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1i0aA1 LEU 410 HB3 0.01 -0.03 0.07 -0.04 1.64 1.64 1i0aA1 LEU 410 HG 0.05 0.01 -0.00 -0.04 1.64 1.65 1i0aA1 LEU 410 HD13 0.10 0.09 -0.08 -0.04 0.93 0.99 1i0aA1 LEU 410 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.80 1i0aA1 GLU 411 H -0.02 -0.10 -0.78 -0.55 8.60 7.15 1i0aA1 GLU 411 HA 0.01 0.20 0.60 -0.75 4.29 4.35 1i0aA1 ASP 412 H -0.04 0.18 -0.11 -0.55 8.40 7.88 1i0aA1 ASP 412 HA -0.02 0.11 0.44 -0.75 4.63 4.41 1i0aA1 ASP 412 HB2 -0.07 0.09 0.03 -0.04 2.71 2.72 1i0aA1 ASP 412 HB3 -0.04 0.04 -0.00 -0.04 2.70 2.66 1i0aA1 LEU 413 H -0.10 0.41 -0.15 -0.55 8.37 7.99 1i0aA1 LEU 413 HA -0.21 0.06 0.38 -0.75 4.35 3.83 1i0aA1 LEU 413 HB2 -0.23 0.06 -0.00 -0.04 1.64 1.43 1i0aA1 LEU 413 HB3 -1.14 -0.02 -0.01 -0.04 1.64 0.43 1i0aA1 LEU 413 HG -0.18 0.15 -0.09 -0.04 1.64 1.47 1i0aA1 LEU 413 HD13 -0.28 -0.00 -0.07 -0.04 0.93 0.54 1i0aA1 LEU 413 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.49 1i0aA1 LYS 414 H 0.01 0.17 -0.53 -0.55 8.42 7.51 1i0aA1 LYS 414 HA 0.17 0.19 0.34 -0.75 4.32 4.26 1i0aA1 LYS 414 HB2 0.06 0.40 0.27 -0.04 1.87 2.56 1i0aA1 LYS 414 HB3 0.04 0.05 0.06 -0.04 1.79 1.90 1i0aA1 LYS 414 HG2 0.05 -0.07 0.02 -0.04 1.46 1.42 1i0aA1 LYS 414 HG3 0.06 -0.04 -0.07 -0.04 1.46 1.37 1i0aA1 LYS 414 HD2 0.07 -0.07 0.07 -0.04 1.69 1.71 1i0aA1 LYS 414 HD3 0.13 0.05 0.12 -0.04 1.68 1.93 1i0aA1 LYS 414 HE2 0.11 0.11 0.12 -0.04 2.99 3.29 1i0aA1 LYS 414 HE3 0.06 -0.13 0.04 -0.04 2.99 2.92 1i0aA1 SER 415 H 0.03 0.28 -0.62 -0.55 8.46 7.60 1i0aA1 SER 415 HA 0.04 0.04 0.38 -0.75 4.49 4.19 1i0aA1 SER 415 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 1i0aA1 SER 415 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 1i0aA1 ILE 416 H 0.08 0.42 -0.39 -0.55 8.25 7.81 1i0aA1 ILE 416 HA 0.07 0.07 0.64 -0.75 4.18 4.21 1i0aA1 ILE 416 HB 0.20 0.13 0.14 -0.04 1.89 2.32 1i0aA1 ILE 416 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 1i0aA1 ILE 416 HG13 0.02 0.12 0.01 -0.04 1.21 1.32 1i0aA1 ILE 416 HG23 0.16 -0.01 -0.02 -0.04 0.93 1.01 1i0aA1 ILE 416 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1i0aA1 SER 417 H 0.27 0.46 -0.02 -0.55 8.46 8.62 1i0aA1 SER 417 HA 0.07 0.14 0.46 -0.75 4.49 4.40 1i0aA1 SER 417 HB2 0.06 0.18 -0.09 -0.04 3.95 4.05 1i0aA1 SER 417 HB3 0.02 -0.06 -0.08 -0.04 3.93 3.76 1i0aA1 PRO 418 HA 0.08 0.15 0.51 -0.51 4.44 4.67 1i0aA1 PRO 418 HB2 0.01 0.01 0.03 -0.04 2.28 2.30 1i0aA1 PRO 418 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1i0aA1 PRO 418 HG2 -0.02 0.01 0.02 -0.04 2.03 1.99 1i0aA1 PRO 418 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1i0aA1 PRO 418 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1i0aA1 PRO 418 HD3 0.03 0.20 0.12 -0.04 3.65 3.96 1i0aA1 LEU 419 H -0.08 0.07 -0.36 -0.55 8.37 7.46 1i0aA1 LEU 419 HA -0.08 0.10 0.37 -0.75 4.35 3.99 1i0aA1 LEU 419 HB2 -0.33 -0.02 -0.04 -0.04 1.64 1.22 1i0aA1 LEU 419 HB3 -0.29 0.00 0.05 -0.04 1.64 1.36 1i0aA1 LEU 419 HG -0.16 0.01 -0.01 -0.04 1.64 1.43 1i0aA1 LEU 419 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.81 1i0aA1 LEU 419 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.72 1i0aA1 PHE 420 H 0.11 0.33 -0.54 -0.55 8.34 7.68 1i0aA1 PHE 420 HA 0.33 -0.02 0.51 -0.75 4.62 4.68 1i0aA1 PHE 420 HB2 0.08 0.16 0.01 -0.04 3.15 3.36 1i0aA1 PHE 420 HB3 0.11 -0.02 -0.03 -0.04 3.06 3.08 1i0aA1 PHE 420 HD2 0.15 0.14 -0.03 -0.04 7.28 7.51 1i0aA1 PHE 420 HE2 0.12 0.02 -0.06 -0.04 7.38 7.42 1i0aA1 PHE 420 HZ 0.09 -0.02 -0.11 -0.04 7.32 7.24 1i0aA1 ALA 421 H 0.39 0.12 0.19 -0.55 8.40 8.55 1i0aA1 ALA 421 HA 0.13 0.23 0.63 -0.75 4.34 4.58 1i0aA1 ALA 421 HB3 0.15 -0.02 0.12 -0.04 1.41 1.62 1i0aA1 SER 422 H 0.08 0.17 0.18 -0.55 8.46 8.35 1i0aA1 SER 422 HA 0.05 0.16 0.54 -0.75 4.49 4.49 1i0aA1 SER 422 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 1i0aA1 SER 422 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 1i0aA1 ASP 423 H 0.08 0.12 -0.03 -0.55 8.40 8.03 1i0aA1 ASP 423 HA 0.03 0.10 0.38 -0.75 4.63 4.38 1i0aA1 ASP 423 HB2 0.06 0.04 0.11 -0.04 2.71 2.87 1i0aA1 ASP 423 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 1i0aA1 VAL 424 H 0.02 0.26 -1.02 -0.55 8.24 6.95 1i0aA1 VAL 424 HA -0.67 0.05 0.33 -0.75 4.13 3.09 1i0aA1 VAL 424 HB 0.04 0.00 0.01 -0.04 2.12 2.14 1i0aA1 VAL 424 HG13 0.08 0.03 -0.13 -0.04 0.97 0.91 1i0aA1 VAL 424 HG23 -0.10 -0.01 0.01 -0.04 0.95 0.80 1i0aA1 SER 425 H 0.03 0.39 -0.32 -0.55 8.46 8.00 1i0aA1 SER 425 HA 0.32 0.08 0.42 -0.75 4.49 4.56 1i0aA1 SER 425 HB2 0.04 0.01 0.07 -0.04 3.95 4.04 1i0aA1 SER 425 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 1i0aA1 GLN 426 H -0.01 0.43 -0.37 -0.55 8.47 7.97 1i0aA1 GLN 426 HA 0.02 0.05 0.33 -0.75 4.36 4.01 1i0aA1 GLN 426 HB2 -0.03 0.12 0.04 -0.04 2.15 2.24 1i0aA1 GLN 426 HB3 -0.01 -0.04 0.00 -0.04 2.02 1.93 1i0aA1 GLN 426 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1i0aA1 GLN 426 HG3 0.01 -0.03 0.08 -0.04 2.39 2.40 1i0aA1 GLN 426 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1i0aA1 GLN 426 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1i0aA1 VAL 427 H -0.15 0.31 -0.44 -0.55 8.24 7.41 1i0aA1 VAL 427 HA -0.15 0.02 0.30 -0.75 4.13 3.54 1i0aA1 VAL 427 HB -0.68 0.18 0.06 -0.04 2.12 1.64 1i0aA1 VAL 427 HG13 -0.40 -0.04 -0.25 -0.04 0.97 0.24 1i0aA1 VAL 427 HG23 -0.31 -0.01 -0.01 -0.04 0.95 0.58 1i0aA1 PHE 428 H 0.02 0.27 -0.33 -0.55 8.34 7.75 1i0aA1 PHE 428 HA -0.02 0.02 0.44 -0.75 4.62 4.31 1i0aA1 PHE 428 HB2 -0.03 0.13 0.23 -0.04 3.15 3.43 1i0aA1 PHE 428 HB3 -0.03 -0.08 0.14 -0.04 3.06 3.05 1i0aA1 PHE 428 HD2 -0.05 0.02 0.04 -0.04 7.28 7.25 1i0aA1 PHE 428 HE2 -0.07 -0.05 -0.25 -0.04 7.38 6.97 1i0aA1 PHE 428 HZ -0.10 0.01 -0.10 -0.04 7.32 7.09 1i0aA1 SER 429 H -0.01 0.67 0.02 -0.55 8.46 8.60 1i0aA1 SER 429 HA 0.04 0.09 0.68 -0.75 4.49 4.55 1i0aA1 SER 429 HB2 0.04 0.18 -0.11 -0.04 3.95 4.01 1i0aA1 SER 429 HB3 0.01 0.20 0.04 -0.04 3.93 4.14 1i0aA1 VAL 430 H 0.02 0.25 0.12 -0.55 8.24 8.09 1i0aA1 VAL 430 HA 0.01 0.10 0.40 -0.75 4.13 3.89 1i0aA1 VAL 430 HB 0.00 0.03 0.05 -0.04 2.12 2.16 1i0aA1 VAL 430 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 1i0aA1 VAL 430 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 1i0aA1 VAL 431 H 0.02 0.07 -0.26 -0.55 8.24 7.52 1i0aA1 VAL 431 HA 0.03 0.14 0.47 -0.75 4.13 4.01 1i0aA1 VAL 431 HB 0.01 -0.00 0.02 -0.04 2.12 2.12 1i0aA1 VAL 431 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 1i0aA1 VAL 431 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1i0aA1 ASN 432 H 0.01 0.13 -0.16 -0.55 8.53 7.97 1i0aA1 ASN 432 HA 0.01 0.04 0.42 -0.75 4.76 4.47 1i0aA1 ASN 432 HB2 -0.01 0.19 0.15 -0.04 2.88 3.17 1i0aA1 ASN 432 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.68 1i0aA1 ASN 432 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1i0aA1 ASN 432 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.67 1i0aA1 SER 433 H 0.01 0.50 -0.16 -0.55 8.46 8.26 1i0aA1 SER 433 HA 0.02 0.02 0.41 -0.75 4.49 4.19 1i0aA1 SER 433 HB2 0.01 0.07 0.13 -0.04 3.95 4.13 1i0aA1 SER 433 HB3 0.04 0.10 0.19 -0.04 3.93 4.23 1i0aA1 VAL 434 H 0.07 0.51 -0.08 -0.55 8.24 8.19 1i0aA1 VAL 434 HA 0.25 0.05 0.36 -0.75 4.13 4.05 1i0aA1 VAL 434 HB 0.08 0.01 -0.01 -0.04 2.12 2.16 1i0aA1 VAL 434 HG13 0.04 0.04 -0.12 -0.04 0.97 0.89 1i0aA1 VAL 434 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 1i0aA1 GLU 435 H 0.05 0.37 -0.57 -0.55 8.60 7.91 1i0aA1 GLU 435 HA 0.06 -0.08 0.54 -0.75 4.29 4.05 1i0aA1 GLU 435 HB2 0.02 0.14 0.13 -0.04 2.09 2.33 1i0aA1 GLU 435 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1i0aA1 GLU 435 HG2 0.03 0.30 0.08 -0.04 2.34 2.72 1i0aA1 GLU 435 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1i0aA1 GLN 436 H -0.02 0.47 -0.39 -0.55 8.47 7.99 1i0aA1 GLN 436 HA -0.12 0.05 0.45 -0.75 4.36 3.98 1i0aA1 GLN 436 HB2 -0.74 0.06 0.09 -0.04 2.15 1.52 1i0aA1 GLN 436 HB3 -0.40 -0.09 0.06 -0.04 2.02 1.56 1i0aA1 GLN 436 HG2 -0.11 -0.06 0.04 -0.04 2.40 2.23 1i0aA1 GLN 436 HG3 -0.09 0.32 0.22 -0.04 2.39 2.79 1i0aA1 GLN 436 HE21 -0.03 -0.14 0.06 -0.04 6.97 6.82 1i0aA1 GLN 436 HE22 -0.02 0.09 0.19 -0.04 7.69 7.90 1i0aA1 TYR 437 H 0.10 0.30 -0.32 -0.55 8.29 7.82 1i0aA1 TYR 437 HA 0.00 0.12 0.69 -0.75 4.56 4.62 1i0aA1 TYR 437 HB2 0.01 -0.10 0.27 -0.04 3.06 3.21 1i0aA1 TYR 437 HB3 0.01 -0.01 0.19 -0.04 2.98 3.13 1i0aA1 TYR 437 HD2 0.01 0.06 0.04 -0.04 7.15 7.22 1i0aA1 TYR 437 HE2 0.00 0.06 -0.04 -0.04 6.85 6.84 1i0aA1 THR 438 H 0.00 0.46 0.02 -0.55 8.28 8.21 1i0aA1 THR 438 HA 0.04 0.01 0.62 -0.75 4.39 4.31 1i0aA1 THR 438 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1i0aA1 THR 438 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1i0aA1 ALA 439 H 0.04 0.05 -0.03 -0.55 8.40 7.91 1i0aA1 ALA 439 HA 0.02 0.06 0.45 -0.75 4.34 4.11 1i0aA1 ALA 439 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1i0aA1 VAL 440 H 0.01 0.09 0.15 -0.55 8.24 7.95 1i0aA1 VAL 440 HA 0.01 -0.00 0.36 -0.75 4.13 3.74 1i0aA1 VAL 440 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 1i0aA1 VAL 440 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1i0aA1 VAL 440 HG23 0.01 0.00 0.11 -0.04 0.95 1.02 1i0aA1 GLY 441 H 0.01 0.11 0.15 -0.55 8.43 8.15 1i0aA1 GLY 441 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1i0aA1 GLY 441 HA3 0.00 0.14 0.71 -0.51 4.01 4.35 1i0aA1 GLY 442 H 0.04 0.51 -0.13 -0.55 8.43 8.30 1i0aA1 GLY 442 HA2 0.03 0.04 0.42 -0.51 4.01 4.00 1i0aA1 GLY 442 HA3 0.11 0.07 0.30 -0.51 4.01 3.98 1i0aA1 THR 443 H 0.01 0.10 0.22 -0.55 8.28 8.07 1i0aA1 THR 443 HA 0.01 0.17 0.70 -0.75 4.39 4.52 1i0aA1 THR 443 HB -0.07 0.02 0.16 -0.04 4.32 4.40 1i0aA1 THR 443 HG23 -0.11 0.05 0.12 -0.04 1.22 1.24 1i0aA1 ALA 444 H 0.10 0.40 -0.19 -0.55 8.40 8.16 1i0aA1 ALA 444 HA 0.08 0.21 0.41 -0.75 4.34 4.29 1i0aA1 ALA 444 HB3 0.06 -0.05 -0.16 -0.04 1.41 1.22 1i0aA1 LYS 445 H 0.04 0.19 0.14 -0.55 8.42 8.23 1i0aA1 LYS 445 HA 0.03 0.13 0.36 -0.75 4.32 4.09 1i0aA1 LYS 445 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1i0aA1 LYS 445 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1i0aA1 LYS 445 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1i0aA1 LYS 445 HG3 0.03 0.09 0.05 -0.04 1.46 1.59 1i0aA1 LYS 445 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 1i0aA1 LYS 445 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1i0aA1 LYS 445 HE2 0.03 0.04 -0.09 -0.04 2.99 2.92 1i0aA1 LYS 445 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1i0aA1 SER 446 H 0.03 0.07 -0.32 -0.55 8.46 7.68 1i0aA1 SER 446 HA 0.02 0.11 0.45 -0.75 4.49 4.31 1i0aA1 SER 446 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 1i0aA1 SER 446 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 1i0aA1 SER 447 H 0.03 0.19 -0.21 -0.55 8.46 7.92 1i0aA1 SER 447 HA 0.01 0.02 0.46 -0.75 4.49 4.24 1i0aA1 SER 447 HB2 0.03 0.23 -0.01 -0.04 3.95 4.16 1i0aA1 SER 447 HB3 0.02 -0.11 -0.04 -0.04 3.93 3.76 1i0aA1 VAL 448 H 0.02 0.60 -0.16 -0.55 8.24 8.14 1i0aA1 VAL 448 HA -0.00 0.03 0.34 -0.75 4.13 3.74 1i0aA1 VAL 448 HB 0.02 0.10 0.04 -0.04 2.12 2.24 1i0aA1 VAL 448 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1i0aA1 VAL 448 HG23 0.02 0.04 -0.10 -0.04 0.95 0.86 1i0aA1 THR 449 H 0.01 0.43 -0.31 -0.55 8.28 7.87 1i0aA1 THR 449 HA 0.01 0.03 0.38 -0.75 4.39 4.06 1i0aA1 THR 449 HB 0.01 0.11 0.14 -0.04 4.32 4.54 1i0aA1 THR 449 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1i0aA1 ALA 450 H 0.01 0.40 -0.27 -0.55 8.40 7.99 1i0aA1 ALA 450 HA 0.00 0.02 0.49 -0.75 4.34 4.10 1i0aA1 ALA 450 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1i0aA1 GLN 451 H -0.00 0.56 -0.16 -0.55 8.47 8.32 1i0aA1 GLN 451 HA -0.01 -0.00 0.44 -0.75 4.36 4.03 1i0aA1 GLN 451 HB2 -0.02 0.17 0.18 -0.04 2.15 2.45 1i0aA1 GLN 451 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 1i0aA1 GLN 451 HG2 -0.02 -0.07 0.02 -0.04 2.40 2.29 1i0aA1 GLN 451 HG3 -0.01 0.18 0.03 -0.04 2.39 2.55 1i0aA1 GLN 451 HE21 -0.01 0.07 -0.16 -0.04 6.97 6.82 1i0aA1 GLN 451 HE22 -0.00 -0.05 -0.39 -0.04 7.69 7.20 1i0aA1 ILE 452 H -0.01 0.59 -0.10 -0.55 8.25 8.18 1i0aA1 ILE 452 HA -0.02 -0.01 0.39 -0.75 4.18 3.79 1i0aA1 ILE 452 HB -0.00 0.15 0.14 -0.04 1.89 2.13 1i0aA1 ILE 452 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.41 1i0aA1 ILE 452 HG13 -0.01 0.25 0.08 -0.04 1.21 1.49 1i0aA1 ILE 452 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1i0aA1 ILE 452 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 1i0aA1 GLU 453 H -0.00 0.40 -0.31 -0.55 8.60 8.14 1i0aA1 GLU 453 HA -0.00 0.03 0.46 -0.75 4.29 4.02 1i0aA1 GLU 453 HB2 -0.00 0.11 0.18 -0.04 2.09 2.33 1i0aA1 GLU 453 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1i0aA1 GLU 453 HG2 0.00 0.41 0.12 -0.04 2.34 2.83 1i0aA1 GLU 453 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 1i0aA1 GLN 454 H -0.01 0.59 -0.05 -0.55 8.47 8.46 1i0aA1 GLN 454 HA -0.01 0.01 0.47 -0.75 4.36 4.08 1i0aA1 GLN 454 HB2 -0.01 0.12 0.18 -0.04 2.15 2.40 1i0aA1 GLN 454 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 1i0aA1 GLN 454 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.35 1i0aA1 GLN 454 HG3 -0.00 0.09 0.10 -0.04 2.39 2.53 1i0aA1 GLN 454 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1i0aA1 GLN 454 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1i0aA1 LEU 455 H -0.01 0.59 -0.18 -0.55 8.37 8.22 1i0aA1 LEU 455 HA -0.02 0.03 0.48 -0.75 4.35 4.08 1i0aA1 LEU 455 HB2 -0.02 0.10 0.11 -0.04 1.64 1.79 1i0aA1 LEU 455 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.51 1i0aA1 LEU 455 HG -0.03 0.21 0.02 -0.04 1.64 1.81 1i0aA1 LEU 455 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1i0aA1 LEU 455 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1i0aA1 ARG 456 H -0.01 0.54 -0.14 -0.55 8.46 8.30 1i0aA1 ARG 456 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 1i0aA1 ARG 456 HB2 -0.01 0.16 0.22 -0.04 1.90 2.23 1i0aA1 ARG 456 HB3 -0.00 -0.05 -0.01 -0.04 1.80 1.70 1i0aA1 ARG 456 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 1i0aA1 ARG 456 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 1i0aA1 ARG 456 HD2 -0.00 0.04 -0.09 -0.04 3.22 3.13 1i0aA1 ARG 456 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1i0aA1 GLU 457 H -0.01 0.43 -0.32 -0.55 8.60 8.16 1i0aA1 GLU 457 HA -0.00 0.02 0.43 -0.75 4.29 3.97 1i0aA1 GLU 457 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 1i0aA1 GLU 457 HB3 -0.01 0.15 0.14 -0.04 1.99 2.23 1i0aA1 GLU 457 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1i0aA1 GLU 457 HG3 -0.00 0.00 -0.20 -0.04 2.34 2.10 1i0aA1 LEU 458 H -0.01 0.43 -0.18 -0.55 8.37 8.07 1i0aA1 LEU 458 HA -0.01 0.01 0.43 -0.75 4.35 4.03 1i0aA1 LEU 458 HB2 -0.01 0.10 0.22 -0.04 1.64 1.90 1i0aA1 LEU 458 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1i0aA1 LEU 458 HG -0.01 0.24 0.07 -0.04 1.64 1.90 1i0aA1 LEU 458 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.81 1i0aA1 LEU 458 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1i0aA1 LEU 459 H -0.01 0.69 -0.08 -0.55 8.37 8.42 1i0aA1 LEU 459 HA -0.01 0.00 0.36 -0.75 4.35 3.96 1i0aA1 LEU 459 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 1i0aA1 LEU 459 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1i0aA1 LEU 459 HG -0.01 0.15 0.01 -0.04 1.64 1.75 1i0aA1 LEU 459 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1i0aA1 LEU 459 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1i0aA1 LYS 460 H -0.01 0.47 -0.26 -0.55 8.42 8.07 1i0aA1 LYS 460 HA -0.00 0.01 0.34 -0.75 4.32 3.91 1i0aA1 LYS 460 HB2 -0.00 0.00 0.11 -0.04 1.87 1.94 1i0aA1 LYS 460 HB3 -0.00 0.15 0.14 -0.04 1.79 2.03 1i0aA1 LYS 460 HG2 -0.00 -0.01 -0.22 -0.04 1.46 1.19 1i0aA1 LYS 460 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 1i0aA1 LYS 460 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1i0aA1 LYS 460 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1i0aA1 LYS 460 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1i0aA1 LYS 460 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1i0aA1 LYS 461 H -0.00 0.42 -0.38 -0.55 8.42 7.90 1i0aA1 LYS 461 HA -0.00 -0.03 0.42 -0.75 4.32 3.95 1i0aA1 LYS 461 HB2 -0.00 0.17 0.15 -0.04 1.87 2.14 1i0aA1 LYS 461 HB3 -0.00 -0.11 0.17 -0.04 1.79 1.80 1i0aA1 LYS 461 HG2 -0.00 -0.09 0.03 -0.04 1.46 1.35 1i0aA1 LYS 461 HG3 -0.00 0.30 0.10 -0.04 1.46 1.81 1i0aA1 LYS 461 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 1i0aA1 LYS 461 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1i0aA1 LYS 461 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1i0aA1 LYS 461 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 1i0aA1 GLN 462 H -0.00 0.52 -0.96 -0.55 8.47 7.48 1i0aA1 GLN 462 HA -0.00 0.04 0.67 -0.75 4.36 4.32 1i0aA1 GLN 462 HB2 -0.01 0.15 0.26 -0.04 2.15 2.51 1i0aA1 GLN 462 HB3 -0.00 -0.11 0.15 -0.04 2.02 2.01 1i0aA1 GLN 462 HG2 -0.00 0.29 0.10 -0.04 2.40 2.74 1i0aA1 GLN 462 HG3 -0.00 -0.15 0.03 -0.04 2.39 2.22 1i0aA1 GLN 462 HE21 -0.00 -0.10 -0.12 -0.04 6.97 6.71 1i0aA1 GLN 462 HE22 -0.00 0.30 -0.19 -0.04 7.69 7.75 1i0aA1 LYS 463 H -0.00 0.24 -0.52 -0.55 8.42 7.58 1i0aA1 LYS 463 HA -0.01 0.15 0.50 -0.75 4.32 4.21 1i0aA1 LYS 463 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.80 1i0aA1 LYS 463 HB3 -0.01 0.10 -0.13 -0.04 1.79 1.71 1i0aA1 LYS 463 HG2 -0.00 0.19 -0.01 -0.04 1.46 1.59 1i0aA1 LYS 463 HG3 -0.00 -0.09 0.01 -0.04 1.46 1.34 1i0aA1 LYS 463 HD2 -0.00 -0.10 0.00 -0.04 1.69 1.55 1i0aA1 LYS 463 HD3 -0.00 0.05 0.02 -0.04 1.68 1.70 1i0aA1 LYS 463 HE2 -0.00 0.08 -0.09 -0.04 2.99 2.94 1i0aA1 LYS 463 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86