============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 8 1.000 16.633 8.880 34.352 -99.200 -91.000 TRP 9 1.040 14.205 0.866 33.722 -99.200 -91.000 TRP6 9 1.020 15.932 -0.395 32.708 -99.200 -91.000 PHE 22 1.000 17.427 5.177 13.705 -99.200 -91.000 TRP 24 1.040 15.347 -4.879 9.099 -99.200 -91.000 TRP6 24 1.020 15.996 -7.149 9.082 -99.200 -91.000 TYR 36 0.840 25.245 9.837 4.674 -99.200 -91.000 TYR 37 0.840 20.968 3.270 6.062 -99.200 -91.000 TYR 51 0.840 17.407 8.661 28.211 -99.200 -91.000 TRP 60 1.040 20.175 8.549 39.297 -99.200 -91.000 TRP6 60 1.020 18.021 8.484 40.267 -99.200 -91.000 PHE 69 1.000 18.898 12.739 36.935 -99.200 -91.000 TYR 73 0.840 24.194 17.601 32.142 -99.200 -91.000 TRP 76 1.040 22.436 15.636 26.236 -99.200 -91.000 TRP6 76 1.020 21.743 17.509 27.510 -99.200 -91.000 TYR 85 0.840 30.883 11.738 10.513 -99.200 -91.000 PHE 86 1.000 22.569 11.361 9.034 -99.200 -91.000 PHE 98 1.000 32.423 16.412 8.397 -99.200 -91.000 PHE 113 1.000 30.228 16.399 32.872 -99.200 -91.000 TYR 124 0.840 22.901 30.914 36.750 -99.200 -91.000 PHE 127 1.000 22.762 28.938 29.655 -99.200 -91.000 PHE 134 1.000 22.152 26.090 20.085 -99.200 -91.000 TYR 139 0.840 28.043 31.966 10.381 -99.200 -91.000 TYR 140 0.840 31.125 27.966 11.237 -99.200 -91.000 TYR 160 0.840 22.437 20.889 5.974 -99.200 -91.000 TRP 171 1.040 20.210 19.739 18.580 -99.200 -91.000 TRP6 171 1.020 22.559 19.533 18.341 -99.200 -91.000 TYR 174 0.840 18.043 19.003 24.108 -99.200 -91.000 PHE 176 1.000 14.998 29.479 25.933 -99.200 -91.000 TRP 178 1.040 22.283 23.439 32.005 -99.200 -91.000 TRP6 178 1.020 23.013 25.326 33.238 -99.200 -91.000 TYR 199 0.840 7.977 15.377 22.880 -99.200 -91.000 PHE 208 1.000 19.393 13.943 12.507 -99.200 -91.000 PHE 210 1.000 11.869 5.419 13.036 -99.200 -91.000 HIS 223 0.900 23.401 9.651 -6.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h2sA1 MET 1 HA 0.04 -0.13 0.22 -0.75 4.52 3.91 1h2sA1 MET 1 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 1h2sA1 MET 1 HB3 0.04 -0.00 0.02 -0.04 2.03 2.05 1h2sA1 MET 1 HG2 0.03 0.00 0.04 -0.04 2.63 2.66 1h2sA1 MET 1 HG3 0.03 0.02 0.03 -0.04 2.56 2.60 1h2sA1 MET 1 HE3 0.03 0.01 0.02 -0.04 2.10 2.11 1h2sA1 VAL 2 H 0.06 0.05 0.09 -0.55 8.24 7.89 1h2sA1 VAL 2 HA 0.10 -0.13 0.48 -0.75 4.13 3.83 1h2sA1 VAL 2 HB 0.12 0.35 0.40 -0.04 2.12 2.95 1h2sA1 VAL 2 HG13 0.27 -0.07 0.04 -0.04 0.97 1.17 1h2sA1 VAL 2 HG23 0.15 0.00 -0.16 -0.04 0.95 0.90 1h2sA1 GLY 3 H 0.04 0.16 0.17 -0.55 8.43 8.25 1h2sA1 GLY 3 HA2 0.05 0.24 0.73 -0.51 4.01 4.52 1h2sA1 GLY 3 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 1h2sA1 LEU 4 H 0.05 0.01 -0.09 -0.55 8.37 7.79 1h2sA1 LEU 4 HA -0.27 0.10 0.45 -0.75 4.35 3.88 1h2sA1 LEU 4 HB2 0.17 -0.02 0.11 -0.04 1.64 1.86 1h2sA1 LEU 4 HB3 -0.17 0.12 -0.09 -0.04 1.64 1.46 1h2sA1 LEU 4 HG -0.03 -0.09 0.04 -0.04 1.64 1.52 1h2sA1 LEU 4 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.84 1h2sA1 LEU 4 HD23 -0.32 -0.00 -0.12 -0.04 0.89 0.40 1h2sA1 THR 5 H 0.20 0.17 -0.17 -0.55 8.28 7.93 1h2sA1 THR 5 HA 0.37 0.10 0.39 -0.75 4.39 4.50 1h2sA1 THR 5 HB 0.33 0.11 0.08 -0.04 4.32 4.80 1h2sA1 THR 5 HG23 0.32 0.02 0.08 -0.04 1.22 1.59 1h2sA1 THR 6 H 0.13 0.07 -0.52 -0.55 8.28 7.40 1h2sA1 THR 6 HA 0.30 0.07 0.40 -0.75 4.39 4.40 1h2sA1 THR 6 HB 0.05 0.14 0.14 -0.04 4.32 4.61 1h2sA1 THR 6 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.17 1h2sA1 LEU 7 H -0.07 0.47 -0.19 -0.55 8.37 8.04 1h2sA1 LEU 7 HA -0.04 0.02 0.47 -0.75 4.35 4.05 1h2sA1 LEU 7 HB2 -0.37 0.14 0.19 -0.04 1.64 1.57 1h2sA1 LEU 7 HB3 -0.21 -0.03 -0.04 -0.04 1.64 1.32 1h2sA1 LEU 7 HG -0.09 0.13 0.07 -0.04 1.64 1.71 1h2sA1 LEU 7 HD13 -0.15 -0.05 -0.02 -0.04 0.93 0.68 1h2sA1 LEU 7 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1h2sA1 PHE 8 H -0.13 0.52 -0.14 -0.55 8.34 8.04 1h2sA1 PHE 8 HA 0.08 0.00 0.45 -0.75 4.62 4.40 1h2sA1 PHE 8 HB2 -0.15 0.10 0.15 -0.04 3.15 3.20 1h2sA1 PHE 8 HB3 -0.14 0.11 0.03 -0.04 3.06 3.03 1h2sA1 PHE 8 HD2 0.13 0.00 -0.16 -0.04 7.28 7.21 1h2sA1 PHE 8 HE2 -0.62 -0.01 -0.10 -0.04 7.38 6.61 1h2sA1 PHE 8 HZ -2.33 -0.02 -0.08 -0.04 7.32 4.85 1h2sA1 TRP 9 H 0.24 0.62 -0.10 -0.55 7.97 8.18 1h2sA1 TRP 9 HA 0.10 0.02 0.44 -0.75 4.62 4.42 1h2sA1 TRP 9 HB2 0.06 0.10 0.17 -0.04 3.23 3.53 1h2sA1 TRP 9 HB3 0.04 -0.05 -0.01 -0.04 3.23 3.17 1h2sA1 TRP 9 HD1 0.09 -0.03 -0.17 -0.04 7.22 7.07 1h2sA1 TRP 9 HE1 0.07 0.06 -0.04 -0.04 10.20 10.24 1h2sA1 TRP 9 HE3 0.06 -0.08 0.05 -0.04 7.59 7.58 1h2sA1 TRP 9 HZ2 0.04 0.03 -0.08 -0.04 7.44 7.39 1h2sA1 TRP 9 HZ3 0.04 -0.02 -0.01 -0.04 7.13 7.10 1h2sA1 TRP 9 HH2 0.03 0.00 -0.03 -0.04 7.19 7.15 1h2sA1 LEU 10 H 0.17 0.54 -0.22 -0.55 8.37 8.31 1h2sA1 LEU 10 HA 0.09 0.00 0.47 -0.75 4.35 4.15 1h2sA1 LEU 10 HB2 0.01 0.15 0.20 -0.04 1.64 1.96 1h2sA1 LEU 10 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 1h2sA1 LEU 10 HG 0.08 0.21 0.09 -0.04 1.64 1.97 1h2sA1 LEU 10 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1h2sA1 LEU 10 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1h2sA1 GLY 11 H -0.09 0.52 -0.19 -0.55 8.43 8.12 1h2sA1 GLY 11 HA2 -0.30 0.00 0.48 -0.51 4.01 3.69 1h2sA1 GLY 11 HA3 -0.94 0.06 0.33 -0.51 4.01 2.95 1h2sA1 ALA 12 H 0.01 0.59 -0.14 -0.55 8.40 8.31 1h2sA1 ALA 12 HA 0.12 0.00 0.45 -0.75 4.34 4.16 1h2sA1 ALA 12 HB3 0.21 0.03 0.04 -0.04 1.41 1.65 1h2sA1 ILE 13 H 0.13 0.64 -0.12 -0.55 8.25 8.35 1h2sA1 ILE 13 HA 0.09 0.01 0.44 -0.75 4.18 3.96 1h2sA1 ILE 13 HB 0.06 0.11 0.18 -0.04 1.89 2.20 1h2sA1 ILE 13 HG12 0.08 -0.06 0.03 -0.04 1.49 1.50 1h2sA1 ILE 13 HG13 0.20 0.22 0.11 -0.04 1.21 1.70 1h2sA1 ILE 13 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 1h2sA1 ILE 13 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.81 1h2sA1 GLY 14 H 0.01 0.62 -0.11 -0.55 8.43 8.41 1h2sA1 GLY 14 HA2 0.04 -0.01 0.43 -0.51 4.01 3.97 1h2sA1 GLY 14 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 1h2sA1 MET 15 H 0.03 0.66 -0.12 -0.55 8.47 8.48 1h2sA1 MET 15 HA 0.09 -0.04 0.47 -0.75 4.52 4.29 1h2sA1 MET 15 HB2 0.11 0.10 0.15 -0.04 2.15 2.46 1h2sA1 MET 15 HB3 0.12 0.13 0.08 -0.04 2.03 2.32 1h2sA1 MET 15 HG2 0.04 0.23 0.04 -0.04 2.63 2.90 1h2sA1 MET 15 HG3 0.24 -0.07 -0.22 -0.04 2.56 2.48 1h2sA1 MET 15 HE3 0.19 0.05 -0.22 -0.04 2.10 2.09 1h2sA1 LEU 16 H 0.06 0.61 -0.16 -0.55 8.37 8.34 1h2sA1 LEU 16 HA 0.05 -0.00 0.43 -0.75 4.35 4.07 1h2sA1 LEU 16 HB2 0.06 0.12 0.21 -0.04 1.64 1.98 1h2sA1 LEU 16 HB3 0.05 -0.07 0.01 -0.04 1.64 1.58 1h2sA1 LEU 16 HG 0.10 0.33 0.12 -0.04 1.64 2.14 1h2sA1 LEU 16 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 1h2sA1 LEU 16 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1h2sA1 VAL 17 H 0.02 0.66 -0.07 -0.55 8.24 8.31 1h2sA1 VAL 17 HA -0.01 0.00 0.41 -0.75 4.13 3.78 1h2sA1 VAL 17 HB 0.03 0.13 0.19 -0.04 2.12 2.43 1h2sA1 VAL 17 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1h2sA1 VAL 17 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 1h2sA1 GLY 18 H -0.04 0.55 -0.17 -0.55 8.43 8.22 1h2sA1 GLY 18 HA2 -0.59 -0.01 0.41 -0.51 4.01 3.31 1h2sA1 GLY 18 HA3 -0.32 0.05 0.34 -0.51 4.01 3.57 1h2sA1 THR 19 H -0.08 0.68 -0.13 -0.55 8.28 8.19 1h2sA1 THR 19 HA 0.07 -0.02 0.35 -0.75 4.39 4.03 1h2sA1 THR 19 HB 0.03 0.10 0.14 -0.04 4.32 4.55 1h2sA1 THR 19 HG23 0.09 -0.01 -0.02 -0.04 1.22 1.24 1h2sA1 LEU 20 H -0.06 0.64 -0.16 -0.55 8.37 8.25 1h2sA1 LEU 20 HA 0.06 0.00 0.48 -0.75 4.35 4.13 1h2sA1 LEU 20 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 1h2sA1 LEU 20 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1h2sA1 LEU 20 HG 0.01 0.25 0.08 -0.04 1.64 1.94 1h2sA1 LEU 20 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1h2sA1 LEU 20 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 1h2sA1 ALA 21 H -0.19 0.58 -0.13 -0.55 8.40 8.11 1h2sA1 ALA 21 HA 0.08 -0.01 0.43 -0.75 4.34 4.09 1h2sA1 ALA 21 HB3 -0.23 0.02 0.11 -0.04 1.41 1.27 1h2sA1 PHE 22 H -0.47 0.69 -0.04 -0.55 8.34 7.96 1h2sA1 PHE 22 HA 0.12 0.00 0.43 -0.75 4.62 4.42 1h2sA1 PHE 22 HB2 0.08 0.08 0.02 -0.04 3.15 3.29 1h2sA1 PHE 22 HB3 0.13 -0.04 -0.00 -0.04 3.06 3.10 1h2sA1 PHE 22 HD2 -0.06 -0.01 -0.21 -0.04 7.28 6.95 1h2sA1 PHE 22 HE2 -0.44 -0.03 -0.15 -0.04 7.38 6.72 1h2sA1 PHE 22 HZ -0.17 0.06 0.18 -0.04 7.32 7.35 1h2sA1 ALA 23 H 0.19 0.56 -0.15 -0.55 8.40 8.46 1h2sA1 ALA 23 HA 0.18 0.01 0.37 -0.75 4.34 4.14 1h2sA1 ALA 23 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 1h2sA1 TRP 24 H 0.32 0.60 -0.14 -0.55 7.97 8.20 1h2sA1 TRP 24 HA 0.02 0.01 0.45 -0.75 4.62 4.34 1h2sA1 TRP 24 HB2 0.02 0.02 0.14 -0.04 3.23 3.36 1h2sA1 TRP 24 HB3 0.04 0.11 0.19 -0.04 3.23 3.52 1h2sA1 TRP 24 HD1 0.05 0.03 -0.12 -0.04 7.22 7.13 1h2sA1 TRP 24 HE1 0.03 -0.02 -0.04 -0.04 10.20 10.13 1h2sA1 TRP 24 HE3 0.01 0.02 0.02 -0.04 7.59 7.60 1h2sA1 TRP 24 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1h2sA1 TRP 24 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 1h2sA1 TRP 24 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.14 1h2sA1 ALA 25 H 0.27 0.63 -0.09 -0.55 8.40 8.66 1h2sA1 ALA 25 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1h2sA1 ALA 25 HB3 0.31 0.01 0.12 -0.04 1.41 1.80 1h2sA1 GLY 26 H -0.08 0.42 -0.56 -0.55 8.43 7.68 1h2sA1 GLY 26 HA2 -1.22 0.06 0.79 -0.51 4.01 3.14 1h2sA1 GLY 26 HA3 -0.59 -0.01 0.31 -0.51 4.01 3.21 1h2sA1 ARG 27 H -0.34 0.55 -0.26 -0.55 8.46 7.86 1h2sA1 ARG 27 HA -0.17 0.04 0.40 -0.75 4.34 3.85 1h2sA1 ARG 27 HB2 -0.34 -0.07 0.07 -0.04 1.90 1.51 1h2sA1 ARG 27 HB3 -0.45 0.05 0.21 -0.04 1.80 1.57 1h2sA1 ARG 27 HG2 -0.62 0.19 0.13 -0.04 1.67 1.33 1h2sA1 ARG 27 HG3 -0.43 -0.07 -0.06 -0.04 1.67 1.07 1h2sA1 ARG 27 HD2 -0.88 -0.06 0.01 -0.04 3.22 2.24 1h2sA1 ARG 27 HD3 -2.24 0.02 0.08 -0.04 3.22 1.03 1h2sA1 ASP 28 H -0.29 0.15 -0.25 -0.55 8.40 7.46 1h2sA1 ASP 28 HA -0.13 0.24 0.87 -0.75 4.63 4.86 1h2sA1 ASP 28 HB2 -0.16 -0.00 0.04 -0.04 2.71 2.55 1h2sA1 ASP 28 HB3 -0.10 -0.02 0.15 -0.04 2.70 2.68 1h2sA1 ALA 29 H -0.23 0.45 -0.45 -0.55 8.40 7.62 1h2sA1 ALA 29 HA -0.10 -0.01 0.46 -0.75 4.34 3.93 1h2sA1 ALA 29 HB3 -0.25 -0.01 0.06 -0.04 1.41 1.16 1h2sA1 GLY 30 H 0.03 0.04 0.19 -0.55 8.43 8.14 1h2sA1 GLY 30 HA2 -0.01 0.23 0.48 -0.51 4.01 4.20 1h2sA1 GLY 30 HA3 0.01 -0.02 0.43 -0.51 4.01 3.92 1h2sA1 SER 31 H 0.00 0.21 0.19 -0.55 8.46 8.31 1h2sA1 SER 31 HA 0.02 0.16 0.49 -0.75 4.49 4.40 1h2sA1 SER 31 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 1h2sA1 SER 31 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 1h2sA1 GLY 32 H 0.03 -0.04 -0.33 -0.55 8.43 7.53 1h2sA1 GLY 32 HA2 0.04 0.24 0.78 -0.51 4.01 4.56 1h2sA1 GLY 32 HA3 0.02 0.06 0.26 -0.51 4.01 3.85 1h2sA1 GLU 33 H 0.10 0.01 -0.13 -0.55 8.60 8.04 1h2sA1 GLU 33 HA 0.30 0.19 0.63 -0.75 4.29 4.66 1h2sA1 GLU 33 HB2 0.25 -0.00 0.06 -0.04 2.09 2.35 1h2sA1 GLU 33 HB3 0.35 0.04 0.07 -0.04 1.99 2.42 1h2sA1 GLU 33 HG2 0.04 0.08 -0.03 -0.04 2.34 2.40 1h2sA1 GLU 33 HG3 0.08 -0.12 0.02 -0.04 2.34 2.28 1h2sA1 ARG 34 H 0.13 0.33 -0.21 -0.55 8.46 8.16 1h2sA1 ARG 34 HA 0.21 0.06 0.30 -0.75 4.34 4.15 1h2sA1 ARG 34 HB2 0.06 0.25 0.06 -0.04 1.90 2.23 1h2sA1 ARG 34 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 1h2sA1 ARG 34 HG2 0.04 0.01 -0.05 -0.04 1.67 1.62 1h2sA1 ARG 34 HG3 0.06 -0.06 -0.28 -0.04 1.67 1.35 1h2sA1 ARG 34 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 1h2sA1 ARG 34 HD3 0.07 -0.06 0.03 -0.04 3.22 3.22 1h2sA1 ARG 35 H 0.02 0.21 -0.23 -0.55 8.46 7.91 1h2sA1 ARG 35 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1h2sA1 ARG 35 HB2 -0.31 0.06 -0.01 -0.04 1.90 1.59 1h2sA1 ARG 35 HB3 -0.20 0.01 -0.04 -0.04 1.80 1.53 1h2sA1 ARG 35 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.63 1h2sA1 ARG 35 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 1h2sA1 ARG 35 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 1h2sA1 ARG 35 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1h2sA1 TYR 36 H 0.04 0.30 -0.40 -0.55 8.29 7.69 1h2sA1 TYR 36 HA -0.15 0.03 0.44 -0.75 4.56 4.12 1h2sA1 TYR 36 HB2 -0.19 0.24 0.19 -0.04 3.06 3.26 1h2sA1 TYR 36 HB3 -0.23 -0.03 0.01 -0.04 2.98 2.69 1h2sA1 TYR 36 HD2 -0.87 -0.02 0.08 -0.04 7.15 6.30 1h2sA1 TYR 36 HE2 -0.34 0.08 -0.01 -0.04 6.85 6.55 1h2sA1 TYR 37 H 0.29 0.40 -0.02 -0.55 8.29 8.41 1h2sA1 TYR 37 HA 0.15 0.02 0.42 -0.75 4.56 4.40 1h2sA1 TYR 37 HB2 0.10 0.11 0.13 -0.04 3.06 3.36 1h2sA1 TYR 37 HB3 0.11 0.05 -0.01 -0.04 2.98 3.09 1h2sA1 TYR 37 HD2 0.11 0.10 -0.10 -0.04 7.15 7.22 1h2sA1 TYR 37 HE2 0.07 -0.07 -0.08 -0.04 6.85 6.72 1h2sA1 VAL 38 H 0.20 0.57 -0.14 -0.55 8.24 8.32 1h2sA1 VAL 38 HA 0.15 0.03 0.36 -0.75 4.13 3.92 1h2sA1 VAL 38 HB 0.10 0.07 0.08 -0.04 2.12 2.32 1h2sA1 VAL 38 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 1h2sA1 VAL 38 HG23 0.10 0.04 -0.03 -0.04 0.95 1.01 1h2sA1 THR 39 H 0.15 0.54 -0.24 -0.55 8.28 8.19 1h2sA1 THR 39 HA 0.15 -0.00 0.44 -0.75 4.39 4.23 1h2sA1 THR 39 HB 0.32 0.13 0.20 -0.04 4.32 4.94 1h2sA1 THR 39 HG23 0.30 -0.04 -0.05 -0.04 1.22 1.39 1h2sA1 LEU 40 H 0.17 0.55 -0.10 -0.55 8.37 8.44 1h2sA1 LEU 40 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 1h2sA1 LEU 40 HB2 -0.05 0.15 0.16 -0.04 1.64 1.86 1h2sA1 LEU 40 HB3 -0.72 -0.07 0.02 -0.04 1.64 0.83 1h2sA1 LEU 40 HG 0.11 0.22 0.09 -0.04 1.64 2.02 1h2sA1 LEU 40 HD13 -0.51 -0.03 0.01 -0.04 0.93 0.36 1h2sA1 LEU 40 HD23 -0.52 -0.02 0.01 -0.04 0.89 0.32 1h2sA1 VAL 41 H 0.18 0.57 -0.22 -0.55 8.24 8.22 1h2sA1 VAL 41 HA 0.28 -0.01 0.45 -0.75 4.13 4.09 1h2sA1 VAL 41 HB 0.15 0.16 0.13 -0.04 2.12 2.52 1h2sA1 VAL 41 HG13 0.12 -0.02 -0.08 -0.04 0.97 0.95 1h2sA1 VAL 41 HG23 0.23 0.08 -0.02 -0.04 0.95 1.21 1h2sA1 GLY 42 H 0.12 0.52 -0.21 -0.55 8.43 8.31 1h2sA1 GLY 42 HA2 0.08 -0.02 0.44 -0.51 4.01 3.99 1h2sA1 GLY 42 HA3 0.08 0.08 0.33 -0.51 4.01 3.98 1h2sA1 ILE 43 H 0.09 0.58 -0.09 -0.55 8.25 8.28 1h2sA1 ILE 43 HA 0.05 0.01 0.43 -0.75 4.18 3.92 1h2sA1 ILE 43 HB 0.03 0.11 0.21 -0.04 1.89 2.19 1h2sA1 ILE 43 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 1h2sA1 ILE 43 HG13 0.06 0.12 0.04 -0.04 1.21 1.39 1h2sA1 ILE 43 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1h2sA1 ILE 43 HD13 -0.08 -0.00 -0.21 -0.04 0.88 0.54 1h2sA1 SER 44 H 0.17 0.59 -0.02 -0.55 8.46 8.66 1h2sA1 SER 44 HA 0.15 0.01 0.52 -0.75 4.49 4.41 1h2sA1 SER 44 HB2 0.15 0.05 0.11 -0.04 3.95 4.22 1h2sA1 SER 44 HB3 0.32 -0.03 0.01 -0.04 3.93 4.19 1h2sA1 GLY 45 H 0.12 0.62 -0.18 -0.55 8.43 8.45 1h2sA1 GLY 45 HA2 0.08 -0.01 0.39 -0.51 4.01 3.96 1h2sA1 GLY 45 HA3 0.08 0.14 0.32 -0.51 4.01 4.04 1h2sA1 ILE 46 H 0.07 0.64 -0.08 -0.55 8.25 8.33 1h2sA1 ILE 46 HA 0.03 0.01 0.51 -0.75 4.18 3.97 1h2sA1 ILE 46 HB 0.04 0.18 0.14 -0.04 1.89 2.21 1h2sA1 ILE 46 HG12 0.01 -0.07 0.03 -0.04 1.49 1.42 1h2sA1 ILE 46 HG13 0.04 0.01 0.09 -0.04 1.21 1.31 1h2sA1 ILE 46 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1h2sA1 ILE 46 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 1h2sA1 ALA 47 H 0.08 0.44 -0.25 -0.55 8.40 8.13 1h2sA1 ALA 47 HA 0.05 -0.03 0.35 -0.75 4.34 3.96 1h2sA1 ALA 47 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 1h2sA1 ALA 48 H 0.11 0.63 -0.23 -0.55 8.40 8.36 1h2sA1 ALA 48 HA 0.17 -0.04 0.43 -0.75 4.34 4.14 1h2sA1 ALA 48 HB3 0.09 0.05 0.04 -0.04 1.41 1.55 1h2sA1 VAL 49 H 0.05 0.51 -0.17 -0.55 8.24 8.07 1h2sA1 VAL 49 HA 0.02 -0.00 0.43 -0.75 4.13 3.82 1h2sA1 VAL 49 HB -0.01 0.13 0.16 -0.04 2.12 2.37 1h2sA1 VAL 49 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 1h2sA1 VAL 49 HG23 0.03 0.06 0.05 -0.04 0.95 1.04 1h2sA1 ALA 50 H -0.05 0.59 -0.10 -0.55 8.40 8.30 1h2sA1 ALA 50 HA -0.17 -0.03 0.41 -0.75 4.34 3.81 1h2sA1 ALA 50 HB3 -0.24 0.03 0.06 -0.04 1.41 1.21 1h2sA1 TYR 51 H -0.00 0.63 -0.15 -0.55 8.29 8.21 1h2sA1 TYR 51 HA -0.26 -0.04 0.40 -0.75 4.56 3.91 1h2sA1 TYR 51 HB2 -0.02 0.14 0.08 -0.04 3.06 3.22 1h2sA1 TYR 51 HB3 -0.04 0.07 0.01 -0.04 2.98 2.98 1h2sA1 TYR 51 HD2 0.10 0.05 -0.03 -0.04 7.15 7.22 1h2sA1 TYR 51 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.91 1h2sA1 VAL 52 H -0.03 0.59 -0.14 -0.55 8.24 8.11 1h2sA1 VAL 52 HA -0.51 -0.01 0.39 -0.75 4.13 3.24 1h2sA1 VAL 52 HB -0.03 0.12 0.18 -0.04 2.12 2.35 1h2sA1 VAL 52 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1h2sA1 VAL 52 HG23 0.13 0.04 0.04 -0.04 0.95 1.11 1h2sA1 VAL 53 H -0.15 0.65 -0.10 -0.55 8.24 8.09 1h2sA1 VAL 53 HA -0.11 0.00 0.40 -0.75 4.13 3.67 1h2sA1 VAL 53 HB -0.15 0.11 0.17 -0.04 2.12 2.21 1h2sA1 VAL 53 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 1h2sA1 VAL 53 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 1h2sA1 MET 54 H -0.34 0.57 -0.13 -0.55 8.47 8.02 1h2sA1 MET 54 HA -0.02 0.16 0.50 -0.75 4.52 4.41 1h2sA1 MET 54 HB2 -1.05 0.10 0.13 -0.04 2.15 1.29 1h2sA1 MET 54 HB3 -1.97 -0.09 -0.02 -0.04 2.03 -0.10 1h2sA1 MET 54 HG2 -0.29 0.04 -0.00 -0.04 2.63 2.34 1h2sA1 MET 54 HG3 -0.44 0.16 0.04 -0.04 2.56 2.28 1h2sA1 MET 54 HE3 -0.83 0.01 -0.20 -0.04 2.10 1.04 1h2sA1 ALA 55 H -0.44 0.70 -0.13 -0.55 8.40 7.97 1h2sA1 ALA 55 HA -0.02 -0.08 0.48 -0.75 4.34 3.97 1h2sA1 ALA 55 HB3 -1.58 0.01 0.03 -0.04 1.41 -0.17 1h2sA1 LEU 56 H -0.27 0.45 -0.37 -0.55 8.37 7.64 1h2sA1 LEU 56 HA 0.02 0.06 0.60 -0.75 4.35 4.27 1h2sA1 LEU 56 HB2 -0.09 0.11 0.13 -0.04 1.64 1.74 1h2sA1 LEU 56 HB3 -0.03 -0.07 0.14 -0.04 1.64 1.64 1h2sA1 LEU 56 HG -0.12 0.11 0.01 -0.04 1.64 1.61 1h2sA1 LEU 56 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1h2sA1 LEU 56 HD23 0.24 -0.01 0.00 -0.04 0.89 1.08 1h2sA1 GLY 57 H -0.07 0.46 -0.57 -0.55 8.43 7.71 1h2sA1 GLY 57 HA2 -1.13 -0.01 0.27 -0.51 4.01 2.63 1h2sA1 GLY 57 HA3 -0.56 0.05 0.50 -0.51 4.01 3.48 1h2sA1 VAL 58 H -0.10 0.52 0.02 -0.55 8.24 8.14 1h2sA1 VAL 58 HA -0.09 0.15 0.97 -0.75 4.13 4.40 1h2sA1 VAL 58 HB -0.05 0.03 0.02 -0.04 2.12 2.08 1h2sA1 VAL 58 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1h2sA1 VAL 58 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 1h2sA1 GLY 59 H 0.05 0.20 0.15 -0.55 8.43 8.29 1h2sA1 GLY 59 HA2 0.09 0.04 0.30 -0.51 4.01 3.93 1h2sA1 GLY 59 HA3 0.10 0.08 0.57 -0.51 4.01 4.25 1h2sA1 TRP 60 H 0.37 0.14 -0.20 -0.55 7.97 7.73 1h2sA1 TRP 60 HA -0.01 0.09 0.64 -0.75 4.62 4.59 1h2sA1 TRP 60 HB2 0.03 0.04 0.09 -0.04 3.23 3.35 1h2sA1 TRP 60 HB3 0.01 0.00 -0.06 -0.04 3.23 3.14 1h2sA1 TRP 60 HD1 0.07 -0.03 -0.62 -0.04 7.22 6.60 1h2sA1 TRP 60 HE1 -0.10 0.27 0.08 -0.04 10.20 10.41 1h2sA1 TRP 60 HE3 0.12 0.02 -0.05 -0.04 7.59 7.64 1h2sA1 TRP 60 HZ2 0.30 0.06 -0.05 -0.04 7.44 7.71 1h2sA1 TRP 60 HZ3 0.14 -0.03 -0.02 -0.04 7.13 7.18 1h2sA1 TRP 60 HH2 0.16 -0.15 -0.02 -0.04 7.19 7.14 1h2sA1 VAL 61 H -0.11 0.75 0.35 -0.55 8.24 8.67 1h2sA1 VAL 61 HA 0.03 0.24 1.02 -0.75 4.13 4.67 1h2sA1 VAL 61 HB -0.04 -0.02 0.17 -0.04 2.12 2.19 1h2sA1 VAL 61 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1h2sA1 VAL 61 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 1h2sA1 PRO 62 HA -0.07 0.28 0.69 -0.51 4.44 4.83 1h2sA1 PRO 62 HB2 -0.00 -0.03 0.22 -0.04 2.28 2.43 1h2sA1 PRO 62 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1h2sA1 PRO 62 HG2 0.05 0.02 0.05 -0.04 2.03 2.11 1h2sA1 PRO 62 HG3 0.07 -0.02 -0.04 -0.04 2.03 2.01 1h2sA1 PRO 62 HD2 0.03 0.09 0.18 -0.04 3.68 3.93 1h2sA1 PRO 62 HD3 0.08 0.27 -0.21 -0.04 3.65 3.76 1h2sA1 VAL 63 H -0.10 0.39 0.25 -0.55 8.24 8.23 1h2sA1 VAL 63 HA -0.06 -0.03 0.38 -0.75 4.13 3.67 1h2sA1 VAL 63 HB -0.11 0.01 -0.01 -0.04 2.12 1.97 1h2sA1 VAL 63 HG13 -0.09 0.03 -0.16 -0.04 0.97 0.70 1h2sA1 VAL 63 HG23 -0.09 0.05 0.04 -0.04 0.95 0.91 1h2sA1 ALA 64 H -0.05 0.08 0.14 -0.55 8.40 8.02 1h2sA1 ALA 64 HA -0.04 -0.05 0.40 -0.75 4.34 3.90 1h2sA1 ALA 64 HB3 -0.05 0.01 0.12 -0.04 1.41 1.46 1h2sA1 GLU 65 H -0.03 0.07 0.06 -0.55 8.60 8.15 1h2sA1 GLU 65 HA -0.03 -0.06 0.34 -0.75 4.29 3.78 1h2sA1 GLU 65 HB2 -0.03 0.20 0.03 -0.04 2.09 2.25 1h2sA1 GLU 65 HB3 -0.02 -0.04 0.22 -0.04 1.99 2.10 1h2sA1 GLU 65 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 1h2sA1 GLU 65 HG3 -0.02 -0.11 -0.16 -0.04 2.34 2.00 1h2sA1 ARG 66 H -0.07 1.11 -0.16 -0.55 8.46 8.80 1h2sA1 ARG 66 HA -0.08 0.04 0.70 -0.75 4.34 4.25 1h2sA1 ARG 66 HB2 -0.13 -0.12 0.05 -0.04 1.90 1.66 1h2sA1 ARG 66 HB3 -0.10 0.12 -0.19 -0.04 1.80 1.60 1h2sA1 ARG 66 HG2 -0.11 0.07 -0.30 -0.04 1.67 1.29 1h2sA1 ARG 66 HG3 -0.15 -0.08 -0.31 -0.04 1.67 1.08 1h2sA1 ARG 66 HD2 -0.10 0.15 -0.26 -0.04 3.22 2.98 1h2sA1 ARG 66 HD3 -0.14 -0.05 -0.17 -0.04 3.22 2.82 1h2sA1 THR 67 H -0.15 0.17 0.12 -0.55 8.28 7.88 1h2sA1 THR 67 HA -0.21 0.25 1.10 -0.75 4.39 4.77 1h2sA1 THR 67 HB -0.26 -0.08 0.13 -0.04 4.32 4.08 1h2sA1 THR 67 HG23 -0.53 -0.01 -0.19 -0.04 1.22 0.44 1h2sA1 VAL 68 H -0.29 0.62 0.27 -0.55 8.24 8.29 1h2sA1 VAL 68 HA -0.33 0.15 0.92 -0.75 4.13 4.12 1h2sA1 VAL 68 HB 0.05 -0.07 -0.07 -0.04 2.12 1.98 1h2sA1 VAL 68 HG13 -0.10 0.03 -0.08 -0.04 0.97 0.78 1h2sA1 VAL 68 HG23 -0.12 0.04 0.06 -0.04 0.95 0.89 1h2sA1 PHE 69 H 0.02 0.20 0.11 -0.55 8.34 8.11 1h2sA1 PHE 69 HA -0.10 0.30 1.03 -0.75 4.62 5.09 1h2sA1 PHE 69 HB2 -0.31 -0.05 0.17 -0.04 3.15 2.92 1h2sA1 PHE 69 HB3 -0.34 0.02 0.01 -0.04 3.06 2.71 1h2sA1 PHE 69 HD2 -0.49 0.03 -0.07 -0.04 7.28 6.71 1h2sA1 PHE 69 HE2 -1.22 0.02 -0.07 -0.04 7.38 6.06 1h2sA1 PHE 69 HZ -0.50 -0.06 -0.09 -0.04 7.32 6.62 1h2sA1 ALA 70 H 0.08 0.62 0.27 -0.55 8.40 8.82 1h2sA1 ALA 70 HA 0.27 0.04 0.37 -0.75 4.34 4.26 1h2sA1 ALA 70 HB3 0.11 0.02 0.10 -0.04 1.41 1.61 1h2sA1 PRO 71 HA -0.19 0.03 0.39 -0.51 4.44 4.16 1h2sA1 PRO 71 HB2 -0.31 0.06 -0.02 -0.04 2.28 1.97 1h2sA1 PRO 71 HB3 -0.20 0.03 0.10 -0.04 2.02 1.91 1h2sA1 PRO 71 HG2 -0.08 0.26 0.02 -0.04 2.03 2.19 1h2sA1 PRO 71 HG3 -0.07 0.00 0.01 -0.04 2.03 1.93 1h2sA1 PRO 71 HD2 -0.03 0.04 -0.08 -0.04 3.68 3.56 1h2sA1 PRO 71 HD3 0.03 0.15 0.27 -0.04 3.65 4.06 1h2sA1 ARG 72 H -0.37 0.28 -0.40 -0.55 8.46 7.42 1h2sA1 ARG 72 HA -0.67 0.03 0.39 -0.75 4.34 3.34 1h2sA1 ARG 72 HB2 -0.55 -0.04 0.08 -0.04 1.90 1.35 1h2sA1 ARG 72 HB3 -0.87 0.25 0.18 -0.04 1.80 1.32 1h2sA1 ARG 72 HG2 -2.42 0.00 -0.33 -0.04 1.67 -1.12 1h2sA1 ARG 72 HG3 -0.83 -0.03 -0.02 -0.04 1.67 0.75 1h2sA1 ARG 72 HD2 -1.10 0.03 -0.00 -0.04 3.22 2.10 1h2sA1 ARG 72 HD3 -0.67 0.00 -0.05 -0.04 3.22 2.46 1h2sA1 TYR 73 H -0.67 0.36 -0.03 -0.55 8.29 7.39 1h2sA1 TYR 73 HA -0.63 0.03 0.46 -0.75 4.56 3.66 1h2sA1 TYR 73 HB2 -0.37 0.10 0.11 -0.04 3.06 2.86 1h2sA1 TYR 73 HB3 -0.16 -0.01 0.05 -0.04 2.98 2.83 1h2sA1 TYR 73 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1h2sA1 TYR 73 HE2 0.19 -0.07 -0.06 -0.04 6.85 6.87 1h2sA1 ILE 74 H -0.35 0.47 -0.13 -0.55 8.25 7.69 1h2sA1 ILE 74 HA -0.31 0.05 0.44 -0.75 4.18 3.60 1h2sA1 ILE 74 HB -0.21 0.03 0.09 -0.04 1.89 1.76 1h2sA1 ILE 74 HG12 -0.32 0.22 -0.06 -0.04 1.49 1.29 1h2sA1 ILE 74 HG13 -0.18 -0.03 -0.07 -0.04 1.21 0.89 1h2sA1 ILE 74 HG23 -0.13 -0.00 -0.11 -0.04 0.93 0.65 1h2sA1 ILE 74 HD13 -0.54 -0.01 -0.06 -0.04 0.88 0.22 1h2sA1 ASP 75 H -0.27 0.64 -0.12 -0.55 8.40 8.10 1h2sA1 ASP 75 HA -0.07 -0.01 0.35 -0.75 4.63 4.16 1h2sA1 ASP 75 HB2 -0.20 0.00 0.14 -0.04 2.71 2.62 1h2sA1 ASP 75 HB3 -0.30 0.27 0.27 -0.04 2.70 2.90 1h2sA1 TRP 76 H -0.14 0.55 -0.10 -0.55 7.97 7.74 1h2sA1 TRP 76 HA -0.18 -0.06 0.41 -0.75 4.62 4.04 1h2sA1 TRP 76 HB2 -0.09 0.12 0.17 -0.04 3.23 3.39 1h2sA1 TRP 76 HB3 -0.20 -0.05 0.02 -0.04 3.23 2.96 1h2sA1 TRP 76 HD1 -0.17 -0.10 -0.05 -0.04 7.22 6.87 1h2sA1 TRP 76 HE1 -0.04 -0.04 -0.01 -0.04 10.20 10.07 1h2sA1 TRP 76 HE3 0.07 0.02 -0.02 -0.04 7.59 7.63 1h2sA1 TRP 76 HZ2 0.18 -0.03 -0.03 -0.04 7.44 7.51 1h2sA1 TRP 76 HZ3 0.38 0.01 -0.06 -0.04 7.13 7.42 1h2sA1 TRP 76 HH2 0.29 0.00 -0.05 -0.04 7.19 7.39 1h2sA1 ILE 77 H 0.05 0.58 -0.16 -0.55 8.25 8.17 1h2sA1 ILE 77 HA 0.05 -0.04 0.40 -0.75 4.18 3.84 1h2sA1 ILE 77 HB -0.07 0.12 0.17 -0.04 1.89 2.07 1h2sA1 ILE 77 HG12 0.05 -0.11 -0.10 -0.04 1.49 1.29 1h2sA1 ILE 77 HG13 0.04 0.11 0.06 -0.04 1.21 1.38 1h2sA1 ILE 77 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1h2sA1 ILE 77 HD13 -0.15 -0.03 -0.11 -0.04 0.88 0.55 1h2sA1 LEU 78 H -0.00 0.45 -0.29 -0.55 8.37 7.98 1h2sA1 LEU 78 HA -0.00 0.10 0.74 -0.75 4.35 4.43 1h2sA1 LEU 78 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 1h2sA1 LEU 78 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 1h2sA1 LEU 78 HG -0.04 0.12 0.01 -0.04 1.64 1.68 1h2sA1 LEU 78 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1h2sA1 LEU 78 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1h2sA1 THR 79 H 0.03 0.59 0.11 -0.55 8.28 8.46 1h2sA1 THR 79 HA 0.03 0.16 0.91 -0.75 4.39 4.73 1h2sA1 THR 79 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 1h2sA1 THR 79 HG23 0.04 0.03 0.03 -0.04 1.22 1.29 1h2sA1 THR 80 H -0.03 0.56 0.15 -0.55 8.28 8.41 1h2sA1 THR 80 HA 0.03 0.00 0.46 -0.75 4.39 4.13 1h2sA1 THR 80 HB -0.14 -0.07 0.05 -0.04 4.32 4.13 1h2sA1 THR 80 HG23 -0.69 -0.01 0.09 -0.04 1.22 0.56 1h2sA1 PRO 81 HA 0.14 0.02 0.45 -0.51 4.44 4.54 1h2sA1 PRO 81 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.24 1h2sA1 PRO 81 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 1h2sA1 PRO 81 HG2 0.03 0.15 -0.18 -0.04 2.03 1.99 1h2sA1 PRO 81 HG3 0.02 0.25 0.08 -0.04 2.03 2.33 1h2sA1 PRO 81 HD2 0.03 -0.06 -0.51 -0.04 3.68 3.10 1h2sA1 PRO 81 HD3 0.04 0.16 -0.02 -0.04 3.65 3.80 1h2sA1 LEU 82 H 0.07 0.37 -0.49 -0.55 8.37 7.78 1h2sA1 LEU 82 HA 0.16 0.04 0.56 -0.75 4.35 4.35 1h2sA1 LEU 82 HB2 0.06 0.19 0.16 -0.04 1.64 2.01 1h2sA1 LEU 82 HB3 0.12 -0.05 0.05 -0.04 1.64 1.72 1h2sA1 LEU 82 HG 0.03 0.24 0.11 -0.04 1.64 1.97 1h2sA1 LEU 82 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1h2sA1 LEU 82 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1h2sA1 ILE 83 H 0.10 0.45 -0.07 -0.55 8.25 8.18 1h2sA1 ILE 83 HA -0.09 0.03 0.50 -0.75 4.18 3.87 1h2sA1 ILE 83 HB 0.27 0.13 0.22 -0.04 1.89 2.46 1h2sA1 ILE 83 HG12 -0.45 0.01 0.07 -0.04 1.49 1.07 1h2sA1 ILE 83 HG13 -0.06 0.07 0.06 -0.04 1.21 1.23 1h2sA1 ILE 83 HG23 -0.28 -0.01 -0.08 -0.04 0.93 0.52 1h2sA1 ILE 83 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1h2sA1 VAL 84 H 0.20 0.63 -0.06 -0.55 8.24 8.46 1h2sA1 VAL 84 HA 0.10 0.02 0.37 -0.75 4.13 3.87 1h2sA1 VAL 84 HB 0.19 0.08 0.10 -0.04 2.12 2.44 1h2sA1 VAL 84 HG13 0.15 -0.01 -0.19 -0.04 0.97 0.87 1h2sA1 VAL 84 HG23 0.17 0.03 0.00 -0.04 0.95 1.11 1h2sA1 TYR 85 H 0.30 0.46 -0.42 -0.55 8.29 8.07 1h2sA1 TYR 85 HA 0.31 -0.03 0.35 -0.75 4.56 4.43 1h2sA1 TYR 85 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 1h2sA1 TYR 85 HB3 0.06 0.13 0.22 -0.04 2.98 3.36 1h2sA1 TYR 85 HD2 -0.38 0.01 -0.01 -0.04 7.15 6.73 1h2sA1 TYR 85 HE2 -0.42 -0.01 -0.05 -0.04 6.85 6.33 1h2sA1 PHE 86 H 0.33 0.62 -0.16 -0.55 8.34 8.58 1h2sA1 PHE 86 HA -0.12 -0.03 0.40 -0.75 4.62 4.11 1h2sA1 PHE 86 HB2 0.10 0.06 0.15 -0.04 3.15 3.42 1h2sA1 PHE 86 HB3 0.18 0.14 0.19 -0.04 3.06 3.54 1h2sA1 PHE 86 HD2 0.18 0.02 -0.16 -0.04 7.28 7.28 1h2sA1 PHE 86 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 1h2sA1 PHE 86 HZ -0.10 -0.03 -0.03 -0.04 7.32 7.12 1h2sA1 LEU 87 H 0.36 0.62 -0.13 -0.55 8.37 8.67 1h2sA1 LEU 87 HA 0.38 0.00 0.41 -0.75 4.35 4.39 1h2sA1 LEU 87 HB2 0.18 0.10 0.13 -0.04 1.64 2.01 1h2sA1 LEU 87 HB3 0.28 -0.03 -0.01 -0.04 1.64 1.84 1h2sA1 LEU 87 HG 0.33 0.12 0.02 -0.04 1.64 2.07 1h2sA1 LEU 87 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 1h2sA1 LEU 87 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1h2sA1 GLY 88 H 0.22 0.69 -0.18 -0.55 8.43 8.61 1h2sA1 GLY 88 HA2 -0.13 -0.02 0.39 -0.51 4.01 3.74 1h2sA1 GLY 88 HA3 -0.05 0.03 0.27 -0.51 4.01 3.76 1h2sA1 LEU 89 H 0.02 0.61 -0.17 -0.55 8.37 8.29 1h2sA1 LEU 89 HA 0.06 0.00 0.50 -0.75 4.35 4.16 1h2sA1 LEU 89 HB2 -0.39 0.18 0.20 -0.04 1.64 1.58 1h2sA1 LEU 89 HB3 -0.41 -0.05 -0.01 -0.04 1.64 1.12 1h2sA1 LEU 89 HG -0.86 0.11 -0.00 -0.04 1.64 0.85 1h2sA1 LEU 89 HD13 -1.02 -0.03 -0.10 -0.04 0.93 -0.26 1h2sA1 LEU 89 HD23 -0.21 -0.02 -0.00 -0.04 0.89 0.62 1h2sA1 LEU 90 H 0.07 0.49 -0.10 -0.55 8.37 8.27 1h2sA1 LEU 90 HA 0.04 -0.01 0.44 -0.75 4.35 4.07 1h2sA1 LEU 90 HB2 0.25 0.16 0.18 -0.04 1.64 2.19 1h2sA1 LEU 90 HB3 0.12 -0.03 0.02 -0.04 1.64 1.70 1h2sA1 LEU 90 HG -0.02 0.12 0.06 -0.04 1.64 1.76 1h2sA1 LEU 90 HD13 0.22 -0.02 -0.08 -0.04 0.93 1.00 1h2sA1 LEU 90 HD23 -0.25 -0.03 0.00 -0.04 0.89 0.57 1h2sA1 ALA 91 H -0.06 0.44 -0.17 -0.55 8.40 8.07 1h2sA1 ALA 91 HA -0.35 0.01 0.44 -0.75 4.34 3.68 1h2sA1 ALA 91 HB3 -0.43 -0.02 0.08 -0.04 1.41 1.00 1h2sA1 GLY 92 H -0.10 0.27 -0.47 -0.55 8.43 7.59 1h2sA1 GLY 92 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 1h2sA1 GLY 92 HA3 -0.07 0.08 0.46 -0.51 4.01 3.96 1h2sA1 LEU 93 H -0.30 0.46 0.07 -0.55 8.37 8.05 1h2sA1 LEU 93 HA -0.21 0.07 0.44 -0.75 4.35 3.90 1h2sA1 LEU 93 HB2 -1.48 -0.00 -0.03 -0.04 1.64 0.09 1h2sA1 LEU 93 HB3 -0.55 -0.14 0.02 -0.04 1.64 0.92 1h2sA1 LEU 93 HG -0.42 0.15 0.05 -0.04 1.64 1.39 1h2sA1 LEU 93 HD13 -0.48 -0.02 -0.13 -0.04 0.93 0.26 1h2sA1 LEU 93 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.52 1h2sA1 ASP 94 H -0.11 0.02 0.17 -0.55 8.40 7.94 1h2sA1 ASP 94 HA 0.07 0.29 0.80 -0.75 4.63 5.04 1h2sA1 ASP 94 HB2 0.03 -0.08 0.18 -0.04 2.71 2.80 1h2sA1 ASP 94 HB3 0.00 0.18 0.10 -0.04 2.70 2.94 1h2sA1 SER 95 H 0.10 0.22 0.13 -0.55 8.46 8.36 1h2sA1 SER 95 HA 0.22 0.11 0.31 -0.75 4.49 4.38 1h2sA1 SER 95 HB2 0.05 -0.04 0.14 -0.04 3.95 4.06 1h2sA1 SER 95 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 1h2sA1 ARG 96 H 0.04 0.09 -0.16 -0.55 8.46 7.88 1h2sA1 ARG 96 HA 0.03 0.10 0.39 -0.75 4.34 4.10 1h2sA1 ARG 96 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1h2sA1 ARG 96 HB3 0.01 -0.06 0.09 -0.04 1.80 1.80 1h2sA1 ARG 96 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 1h2sA1 ARG 96 HG3 0.01 0.01 -0.27 -0.04 1.67 1.38 1h2sA1 ARG 96 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 1h2sA1 ARG 96 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1h2sA1 GLU 97 H -0.01 0.07 -0.13 -0.55 8.60 7.98 1h2sA1 GLU 97 HA -0.07 0.05 0.39 -0.75 4.29 3.91 1h2sA1 GLU 97 HB2 -0.17 0.01 0.13 -0.04 2.09 2.02 1h2sA1 GLU 97 HB3 -0.14 0.05 0.02 -0.04 1.99 1.89 1h2sA1 GLU 97 HG2 -0.02 0.06 0.03 -0.04 2.34 2.36 1h2sA1 GLU 97 HG3 -0.03 -0.11 0.06 -0.04 2.34 2.23 1h2sA1 PHE 98 H 0.07 0.58 -0.23 -0.55 8.34 8.21 1h2sA1 PHE 98 HA 0.01 0.02 0.38 -0.75 4.62 4.27 1h2sA1 PHE 98 HB2 0.02 0.09 0.04 -0.04 3.15 3.25 1h2sA1 PHE 98 HB3 0.04 -0.02 -0.12 -0.04 3.06 2.93 1h2sA1 PHE 98 HD2 0.08 -0.05 -0.25 -0.04 7.28 7.02 1h2sA1 PHE 98 HE2 0.04 0.10 -0.05 -0.04 7.38 7.43 1h2sA1 PHE 98 HZ -0.15 0.03 -0.35 -0.04 7.32 6.81 1h2sA1 GLY 99 H 0.12 0.58 -0.14 -0.55 8.43 8.44 1h2sA1 GLY 99 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 1h2sA1 GLY 99 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1h2sA1 ILE 100 H -0.04 0.41 -0.24 -0.55 8.25 7.83 1h2sA1 ILE 100 HA -0.09 0.03 0.48 -0.75 4.18 3.85 1h2sA1 ILE 100 HB -0.28 0.14 0.20 -0.04 1.89 1.91 1h2sA1 ILE 100 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.38 1h2sA1 ILE 100 HG13 -0.06 0.14 0.03 -0.04 1.21 1.28 1h2sA1 ILE 100 HG23 -0.64 -0.01 -0.14 -0.04 0.93 0.09 1h2sA1 ILE 100 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1h2sA1 VAL 101 H -0.13 0.50 -0.01 -0.55 8.24 8.06 1h2sA1 VAL 101 HA -0.14 0.03 0.45 -0.75 4.13 3.71 1h2sA1 VAL 101 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 1h2sA1 VAL 101 HG13 -0.16 0.01 0.02 -0.04 0.97 0.80 1h2sA1 VAL 101 HG23 0.04 0.08 0.07 -0.04 0.95 1.10 1h2sA1 ILE 102 H 0.05 0.61 -0.15 -0.55 8.25 8.22 1h2sA1 ILE 102 HA 0.08 0.02 0.47 -0.75 4.18 4.00 1h2sA1 ILE 102 HB 0.05 0.07 0.07 -0.04 1.89 2.04 1h2sA1 ILE 102 HG12 0.18 0.24 0.06 -0.04 1.49 1.93 1h2sA1 ILE 102 HG13 0.06 -0.04 -0.05 -0.04 1.21 1.15 1h2sA1 ILE 102 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1h2sA1 ILE 102 HD13 0.14 -0.03 -0.03 -0.04 0.88 0.93 1h2sA1 THR 103 H 0.00 0.47 -0.28 -0.55 8.28 7.93 1h2sA1 THR 103 HA 0.02 0.01 0.46 -0.75 4.39 4.12 1h2sA1 THR 103 HB -0.02 0.14 0.24 -0.04 4.32 4.64 1h2sA1 THR 103 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 1h2sA1 LEU 104 H -0.01 0.56 -0.04 -0.55 8.37 8.33 1h2sA1 LEU 104 HA 0.03 -0.00 0.40 -0.75 4.35 4.03 1h2sA1 LEU 104 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1h2sA1 LEU 104 HB3 0.06 0.05 0.03 -0.04 1.64 1.74 1h2sA1 LEU 104 HG -0.04 0.17 0.10 -0.04 1.64 1.83 1h2sA1 LEU 104 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 1h2sA1 LEU 104 HD23 0.05 -0.02 0.04 -0.04 0.89 0.93 1h2sA1 ASN 105 H 0.07 0.58 -0.20 -0.55 8.53 8.43 1h2sA1 ASN 105 HA 0.16 -0.01 0.37 -0.75 4.76 4.52 1h2sA1 ASN 105 HB2 0.16 0.07 0.11 -0.04 2.88 3.18 1h2sA1 ASN 105 HB3 0.11 0.11 0.12 -0.04 2.79 3.08 1h2sA1 ASN 105 HD21 0.07 -0.05 -0.19 -0.04 7.03 6.82 1h2sA1 ASN 105 HD22 0.08 0.11 -0.28 -0.04 7.74 7.61 1h2sA1 THR 106 H 0.05 0.54 -0.25 -0.55 8.28 8.08 1h2sA1 THR 106 HA 0.05 0.02 0.45 -0.75 4.39 4.15 1h2sA1 THR 106 HB 0.03 0.11 0.18 -0.04 4.32 4.60 1h2sA1 THR 106 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 1h2sA1 VAL 107 H 0.04 0.53 -0.17 -0.55 8.24 8.09 1h2sA1 VAL 107 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 1h2sA1 VAL 107 HB 0.03 0.17 0.19 -0.04 2.12 2.47 1h2sA1 VAL 107 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1h2sA1 VAL 107 HG23 0.02 0.04 0.04 -0.04 0.95 1.01 1h2sA1 VAL 108 H 0.04 0.50 -0.16 -0.55 8.24 8.07 1h2sA1 VAL 108 HA -0.05 -0.05 0.47 -0.75 4.13 3.75 1h2sA1 VAL 108 HB 0.06 0.19 0.17 -0.04 2.12 2.50 1h2sA1 VAL 108 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 1h2sA1 VAL 108 HG23 0.15 0.11 -0.01 -0.04 0.95 1.16 1h2sA1 MET 109 H 0.04 0.57 -0.08 -0.55 8.47 8.45 1h2sA1 MET 109 HA 0.13 -0.02 0.41 -0.75 4.52 4.28 1h2sA1 MET 109 HB2 0.05 0.16 0.16 -0.04 2.15 2.48 1h2sA1 MET 109 HB3 0.10 -0.03 -0.02 -0.04 2.03 2.04 1h2sA1 MET 109 HG2 0.01 0.14 -0.22 -0.04 2.63 2.51 1h2sA1 MET 109 HG3 0.21 -0.14 -0.30 -0.04 2.56 2.29 1h2sA1 MET 109 HE3 -0.31 0.01 -0.02 -0.04 2.10 1.74 1h2sA1 LEU 110 H 0.06 0.75 -0.05 -0.55 8.37 8.59 1h2sA1 LEU 110 HA 0.17 -0.01 0.46 -0.75 4.35 4.22 1h2sA1 LEU 110 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 1h2sA1 LEU 110 HB3 0.07 -0.07 0.01 -0.04 1.64 1.61 1h2sA1 LEU 110 HG 0.06 0.13 0.10 -0.04 1.64 1.89 1h2sA1 LEU 110 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1h2sA1 LEU 110 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 1h2sA1 ALA 111 H 0.00 0.64 -0.17 -0.55 8.40 8.33 1h2sA1 ALA 111 HA -0.03 -0.04 0.46 -0.75 4.34 3.97 1h2sA1 ALA 111 HB3 -0.11 0.12 0.15 -0.04 1.41 1.53 1h2sA1 GLY 112 H -0.03 0.53 -0.11 -0.55 8.43 8.27 1h2sA1 GLY 112 HA2 -0.29 0.02 0.37 -0.51 4.01 3.60 1h2sA1 GLY 112 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 1h2sA1 PHE 113 H 0.18 0.51 -0.17 -0.55 8.34 8.30 1h2sA1 PHE 113 HA -0.61 -0.02 0.44 -0.75 4.62 3.67 1h2sA1 PHE 113 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 1h2sA1 PHE 113 HB3 -0.02 0.11 0.20 -0.04 3.06 3.30 1h2sA1 PHE 113 HD2 -0.09 -0.00 0.01 -0.04 7.28 7.15 1h2sA1 PHE 113 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.28 1h2sA1 PHE 113 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 1h2sA1 ALA 114 H -0.02 0.69 0.01 -0.55 8.40 8.54 1h2sA1 ALA 114 HA -0.37 -0.01 0.36 -0.75 4.34 3.57 1h2sA1 ALA 114 HB3 -0.08 0.00 0.09 -0.04 1.41 1.38 1h2sA1 GLY 115 H -0.00 0.65 -0.19 -0.55 8.43 8.34 1h2sA1 GLY 115 HA2 0.07 -0.06 0.44 -0.51 4.01 3.95 1h2sA1 GLY 115 HA3 0.26 0.07 0.32 -0.51 4.01 4.15 1h2sA1 ALA 116 H 0.06 0.45 -0.29 -0.55 8.40 8.07 1h2sA1 ALA 116 HA -0.13 0.08 0.49 -0.75 4.34 4.04 1h2sA1 ALA 116 HB3 -0.27 -0.02 0.11 -0.04 1.41 1.19 1h2sA1 MET 117 H -0.21 0.41 -0.24 -0.55 8.47 7.88 1h2sA1 MET 117 HA -0.14 0.06 0.68 -0.75 4.52 4.37 1h2sA1 MET 117 HB2 -0.31 0.07 0.06 -0.04 2.15 1.93 1h2sA1 MET 117 HB3 -0.20 -0.10 0.14 -0.04 2.03 1.83 1h2sA1 MET 117 HG2 -0.48 0.26 0.00 -0.04 2.63 2.36 1h2sA1 MET 117 HG3 -0.64 -0.09 -0.04 -0.04 2.56 1.75 1h2sA1 MET 117 HE3 0.14 -0.02 -0.19 -0.04 2.10 1.98 1h2sA1 VAL 118 H -0.09 0.35 -0.44 -0.55 8.24 7.51 1h2sA1 VAL 118 HA -0.08 0.16 1.07 -0.75 4.13 4.54 1h2sA1 VAL 118 HB -0.04 0.02 0.12 -0.04 2.12 2.18 1h2sA1 VAL 118 HG13 -0.04 -0.04 -0.24 -0.04 0.97 0.61 1h2sA1 VAL 118 HG23 -0.08 0.00 -0.10 -0.04 0.95 0.73 1h2sA1 PRO 119 HA -0.08 0.17 0.60 -0.51 4.44 4.62 1h2sA1 PRO 119 HB2 -0.04 -0.04 0.06 -0.04 2.28 2.22 1h2sA1 PRO 119 HB3 -0.05 0.00 0.13 -0.04 2.02 2.07 1h2sA1 PRO 119 HG2 -0.05 -0.01 0.11 -0.04 2.03 2.04 1h2sA1 PRO 119 HG3 -0.06 0.04 0.02 -0.04 2.03 1.98 1h2sA1 PRO 119 HD2 -0.05 0.02 0.26 -0.04 3.68 3.87 1h2sA1 PRO 119 HD3 -0.07 0.40 0.32 -0.04 3.65 4.27 1h2sA1 GLY 120 H -0.05 0.18 0.18 -0.55 8.43 8.19 1h2sA1 GLY 120 HA2 -0.00 0.03 0.42 -0.51 4.01 3.94 1h2sA1 GLY 120 HA3 -0.01 0.13 0.70 -0.51 4.01 4.33 1h2sA1 ILE 121 H 0.05 0.17 0.17 -0.55 8.25 8.09 1h2sA1 ILE 121 HA 0.22 0.15 0.38 -0.75 4.18 4.17 1h2sA1 ILE 121 HB 0.19 0.01 0.13 -0.04 1.89 2.18 1h2sA1 ILE 121 HG12 0.06 -0.02 0.08 -0.04 1.49 1.57 1h2sA1 ILE 121 HG13 0.07 0.03 -0.27 -0.04 1.21 1.00 1h2sA1 ILE 121 HG23 0.12 0.02 0.09 -0.04 0.93 1.12 1h2sA1 ILE 121 HD13 0.05 0.01 -0.02 -0.04 0.88 0.89 1h2sA1 GLU 122 H 0.02 0.14 -0.57 -0.55 8.60 7.65 1h2sA1 GLU 122 HA 0.05 0.02 0.44 -0.75 4.29 4.04 1h2sA1 GLU 122 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1h2sA1 GLU 122 HB3 -0.00 0.19 -0.06 -0.04 1.99 2.08 1h2sA1 GLU 122 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 1h2sA1 GLU 122 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1h2sA1 ARG 123 H -0.05 0.61 -0.26 -0.55 8.46 8.21 1h2sA1 ARG 123 HA 0.03 -0.01 0.47 -0.75 4.34 4.07 1h2sA1 ARG 123 HB2 0.10 0.09 0.23 -0.04 1.90 2.28 1h2sA1 ARG 123 HB3 -0.06 0.32 0.19 -0.04 1.80 2.21 1h2sA1 ARG 123 HG2 -0.36 0.04 0.09 -0.04 1.67 1.40 1h2sA1 ARG 123 HG3 -0.58 -0.15 -0.16 -0.04 1.67 0.74 1h2sA1 ARG 123 HD2 -0.26 0.14 0.14 -0.04 3.22 3.20 1h2sA1 ARG 123 HD3 -0.19 0.06 0.18 -0.04 3.22 3.23 1h2sA1 TYR 124 H 0.03 0.36 -0.41 -0.55 8.29 7.72 1h2sA1 TYR 124 HA 0.20 0.08 0.49 -0.75 4.56 4.58 1h2sA1 TYR 124 HB2 0.07 0.20 0.14 -0.04 3.06 3.43 1h2sA1 TYR 124 HB3 0.08 -0.05 0.04 -0.04 2.98 3.00 1h2sA1 TYR 124 HD2 0.04 -0.05 0.05 -0.04 7.15 7.16 1h2sA1 TYR 124 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1h2sA1 ALA 125 H 0.14 0.33 -0.22 -0.55 8.40 8.10 1h2sA1 ALA 125 HA 0.10 0.04 0.52 -0.75 4.34 4.24 1h2sA1 ALA 125 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1h2sA1 LEU 126 H 0.06 0.44 -0.15 -0.55 8.37 8.17 1h2sA1 LEU 126 HA -0.01 0.00 0.44 -0.75 4.35 4.02 1h2sA1 LEU 126 HB2 0.03 0.19 0.18 -0.04 1.64 2.00 1h2sA1 LEU 126 HB3 -0.03 0.06 0.09 -0.04 1.64 1.71 1h2sA1 LEU 126 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1h2sA1 LEU 126 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.63 1h2sA1 LEU 126 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.81 1h2sA1 PHE 127 H 0.11 0.48 -0.22 -0.55 8.34 8.15 1h2sA1 PHE 127 HA -0.49 0.01 0.35 -0.75 4.62 3.73 1h2sA1 PHE 127 HB2 -0.66 0.10 0.07 -0.04 3.15 2.62 1h2sA1 PHE 127 HB3 -0.02 0.11 0.16 -0.04 3.06 3.27 1h2sA1 PHE 127 HD2 -0.81 0.04 -0.12 -0.04 7.28 6.36 1h2sA1 PHE 127 HE2 -0.13 -0.01 -0.00 -0.04 7.38 7.19 1h2sA1 PHE 127 HZ -0.17 -0.02 -0.06 -0.04 7.32 7.03 1h2sA1 GLY 128 H 0.15 0.52 -0.28 -0.55 8.43 8.27 1h2sA1 GLY 128 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.83 1h2sA1 GLY 128 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 1h2sA1 MET 129 H -0.05 0.49 -0.23 -0.55 8.47 8.14 1h2sA1 MET 129 HA -0.04 -0.02 0.43 -0.75 4.52 4.14 1h2sA1 MET 129 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 1h2sA1 MET 129 HB3 -0.06 0.19 0.18 -0.04 2.03 2.30 1h2sA1 MET 129 HG2 -0.03 -0.00 -0.22 -0.04 2.63 2.33 1h2sA1 MET 129 HG3 -0.02 -0.06 0.03 -0.04 2.56 2.47 1h2sA1 MET 129 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 1h2sA1 GLY 130 H -0.21 0.54 -0.13 -0.55 8.43 8.08 1h2sA1 GLY 130 HA2 -0.10 -0.01 0.39 -0.51 4.01 3.77 1h2sA1 GLY 130 HA3 -0.27 0.10 0.36 -0.51 4.01 3.69 1h2sA1 ALA 131 H -0.49 0.74 -0.04 -0.55 8.40 8.07 1h2sA1 ALA 131 HA -0.22 -0.01 0.41 -0.75 4.34 3.77 1h2sA1 ALA 131 HB3 -0.40 0.02 0.09 -0.04 1.41 1.07 1h2sA1 VAL 132 H -0.09 0.65 -0.13 -0.55 8.24 8.13 1h2sA1 VAL 132 HA 0.01 0.01 0.48 -0.75 4.13 3.87 1h2sA1 VAL 132 HB -0.02 0.11 0.13 -0.04 2.12 2.30 1h2sA1 VAL 132 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1h2sA1 VAL 132 HG23 -0.01 0.06 0.05 -0.04 0.95 1.01 1h2sA1 ALA 133 H -0.01 0.56 -0.11 -0.55 8.40 8.30 1h2sA1 ALA 133 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 1h2sA1 ALA 133 HB3 0.03 0.06 0.14 -0.04 1.41 1.59 1h2sA1 PHE 134 H 0.14 0.61 -0.23 -0.55 8.34 8.31 1h2sA1 PHE 134 HA 0.06 -0.02 0.43 -0.75 4.62 4.33 1h2sA1 PHE 134 HB2 -0.04 0.04 0.10 -0.04 3.15 3.20 1h2sA1 PHE 134 HB3 -0.05 0.20 0.17 -0.04 3.06 3.34 1h2sA1 PHE 134 HD2 0.09 0.01 -0.04 -0.04 7.28 7.31 1h2sA1 PHE 134 HE2 0.29 -0.00 -0.06 -0.04 7.38 7.57 1h2sA1 PHE 134 HZ 0.20 0.06 -0.13 -0.04 7.32 7.41 1h2sA1 LEU 135 H 0.08 0.52 -0.10 -0.55 8.37 8.33 1h2sA1 LEU 135 HA -0.14 0.01 0.48 -0.75 4.35 3.95 1h2sA1 LEU 135 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 1h2sA1 LEU 135 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.57 1h2sA1 LEU 135 HG 0.10 0.25 0.12 -0.04 1.64 2.06 1h2sA1 LEU 135 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1h2sA1 LEU 135 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1h2sA1 GLY 136 H 0.03 0.47 -0.26 -0.55 8.43 8.13 1h2sA1 GLY 136 HA2 0.10 0.00 0.51 -0.51 4.01 4.11 1h2sA1 GLY 136 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 1h2sA1 LEU 137 H 0.03 0.57 -0.10 -0.55 8.37 8.32 1h2sA1 LEU 137 HA 0.12 -0.03 0.46 -0.75 4.35 4.14 1h2sA1 LEU 137 HB2 0.08 -0.01 0.05 -0.04 1.64 1.72 1h2sA1 LEU 137 HB3 -0.05 0.15 0.21 -0.04 1.64 1.90 1h2sA1 LEU 137 HG -0.09 -0.00 -0.23 -0.04 1.64 1.27 1h2sA1 LEU 137 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 1h2sA1 LEU 137 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.09 1h2sA1 VAL 138 H -0.30 0.75 -0.04 -0.55 8.24 8.11 1h2sA1 VAL 138 HA -0.22 -0.02 0.39 -0.75 4.13 3.53 1h2sA1 VAL 138 HB -0.22 0.11 0.17 -0.04 2.12 2.14 1h2sA1 VAL 138 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.69 1h2sA1 VAL 138 HG23 -0.75 0.05 0.04 -0.04 0.95 0.25 1h2sA1 TYR 139 H 0.06 0.57 -0.22 -0.55 8.29 8.15 1h2sA1 TYR 139 HA -0.10 -0.01 0.41 -0.75 4.56 4.11 1h2sA1 TYR 139 HB2 -0.11 -0.00 0.13 -0.04 3.06 3.04 1h2sA1 TYR 139 HB3 -0.11 0.20 0.23 -0.04 2.98 3.26 1h2sA1 TYR 139 HD2 -0.40 0.04 0.01 -0.04 7.15 6.77 1h2sA1 TYR 139 HE2 -0.49 -0.01 -0.01 -0.04 6.85 6.29 1h2sA1 TYR 140 H 0.10 0.55 -0.11 -0.55 8.29 8.29 1h2sA1 TYR 140 HA -0.48 -0.04 0.51 -0.75 4.56 3.80 1h2sA1 TYR 140 HB2 -0.05 0.18 0.22 -0.04 3.06 3.37 1h2sA1 TYR 140 HB3 -0.09 -0.07 0.00 -0.04 2.98 2.78 1h2sA1 TYR 140 HD2 0.01 0.11 0.02 -0.04 7.15 7.26 1h2sA1 TYR 140 HE2 0.08 -0.02 -0.00 -0.04 6.85 6.87 1h2sA1 LEU 141 H -0.03 0.60 -0.10 -0.55 8.37 8.29 1h2sA1 LEU 141 HA 0.06 -0.03 0.38 -0.75 4.35 4.01 1h2sA1 LEU 141 HB2 -0.11 0.12 0.15 -0.04 1.64 1.75 1h2sA1 LEU 141 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1h2sA1 LEU 141 HG -0.05 0.06 0.01 -0.04 1.64 1.63 1h2sA1 LEU 141 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 1h2sA1 LEU 141 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1h2sA1 VAL 142 H -0.12 0.57 -0.11 -0.55 8.24 8.03 1h2sA1 VAL 142 HA -0.02 0.10 0.66 -0.75 4.13 4.12 1h2sA1 VAL 142 HB -0.08 0.05 0.06 -0.04 2.12 2.12 1h2sA1 VAL 142 HG13 -0.03 -0.02 -0.01 -0.04 0.97 0.87 1h2sA1 VAL 142 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 1h2sA1 GLY 143 H -0.30 0.46 -0.19 -0.55 8.43 7.85 1h2sA1 GLY 143 HA2 -0.16 0.13 0.76 -0.51 4.01 4.24 1h2sA1 GLY 143 HA3 -0.44 0.07 0.41 -0.51 4.01 3.54 1h2sA1 PRO 144 HA -0.12 0.03 0.42 -0.51 4.44 4.27 1h2sA1 PRO 144 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 1h2sA1 PRO 144 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1h2sA1 PRO 144 HG2 -0.53 0.02 0.09 -0.04 2.03 1.57 1h2sA1 PRO 144 HG3 -0.19 0.03 0.10 -0.04 2.03 1.93 1h2sA1 PRO 144 HD2 -0.87 0.20 0.28 -0.04 3.68 3.25 1h2sA1 PRO 144 HD3 -0.78 0.11 0.21 -0.04 3.65 3.14 1h2sA1 MET 145 H -0.10 0.67 -0.06 -0.55 8.47 8.43 1h2sA1 MET 145 HA -0.17 0.02 0.48 -0.75 4.52 4.10 1h2sA1 MET 145 HB2 0.01 0.20 0.09 -0.04 2.15 2.41 1h2sA1 MET 145 HB3 -0.12 -0.02 -0.01 -0.04 2.03 1.83 1h2sA1 MET 145 HG2 -0.11 -0.07 -0.05 -0.04 2.63 2.36 1h2sA1 MET 145 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.45 1h2sA1 MET 145 HE3 0.08 0.01 -0.13 -0.04 2.10 2.02 1h2sA1 THR 146 H -0.09 0.31 -0.45 -0.55 8.28 7.50 1h2sA1 THR 146 HA -0.17 0.03 0.48 -0.75 4.39 3.97 1h2sA1 THR 146 HB -0.04 0.24 -0.04 -0.04 4.32 4.44 1h2sA1 THR 146 HG23 0.02 -0.04 -0.07 -0.04 1.22 1.10 1h2sA1 GLU 147 H -0.11 0.44 -0.16 -0.55 8.60 8.23 1h2sA1 GLU 147 HA -0.07 0.04 0.43 -0.75 4.29 3.94 1h2sA1 GLU 147 HB2 -0.08 0.09 0.07 -0.04 2.09 2.13 1h2sA1 GLU 147 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.87 1h2sA1 GLU 147 HG2 -0.06 -0.02 -0.02 -0.04 2.34 2.20 1h2sA1 GLU 147 HG3 -0.09 0.31 -0.06 -0.04 2.34 2.46 1h2sA1 SER 148 H -0.15 0.36 -0.25 -0.55 8.46 7.87 1h2sA1 SER 148 HA -0.10 -0.00 0.47 -0.75 4.49 4.10 1h2sA1 SER 148 HB2 -0.13 -0.06 0.09 -0.04 3.95 3.80 1h2sA1 SER 148 HB3 -0.22 0.06 0.13 -0.04 3.93 3.86 1h2sA1 ALA 149 H -0.31 0.41 -0.15 -0.55 8.40 7.80 1h2sA1 ALA 149 HA -0.21 0.15 0.49 -0.75 4.34 4.02 1h2sA1 ALA 149 HB3 -0.49 -0.01 0.09 -0.04 1.41 0.96 1h2sA1 SER 150 H -0.12 0.36 -0.42 -0.55 8.46 7.73 1h2sA1 SER 150 HA -0.05 -0.03 0.41 -0.75 4.49 4.07 1h2sA1 SER 150 HB2 -0.06 0.21 0.11 -0.04 3.95 4.17 1h2sA1 SER 150 HB3 -0.04 -0.10 0.11 -0.04 3.93 3.86 1h2sA1 GLN 151 H -0.08 0.45 -0.64 -0.55 8.47 7.65 1h2sA1 GLN 151 HA -0.04 0.06 0.74 -0.75 4.36 4.37 1h2sA1 GLN 151 HB2 -0.06 0.27 0.14 -0.04 2.15 2.46 1h2sA1 GLN 151 HB3 -0.04 -0.13 0.17 -0.04 2.02 1.98 1h2sA1 GLN 151 HG2 -0.06 0.18 0.02 -0.04 2.40 2.50 1h2sA1 GLN 151 HG3 -0.04 -0.10 0.05 -0.04 2.39 2.26 1h2sA1 GLN 151 HE21 -0.02 -0.06 0.04 -0.04 6.97 6.88 1h2sA1 GLN 151 HE22 -0.03 -0.01 0.09 -0.04 7.69 7.70 1h2sA1 ARG 152 H -0.06 0.49 -0.26 -0.55 8.46 8.08 1h2sA1 ARG 152 HA -0.02 0.07 0.67 -0.75 4.34 4.30 1h2sA1 ARG 152 HB2 -0.05 0.07 0.11 -0.04 1.90 1.99 1h2sA1 ARG 152 HB3 -0.03 -0.24 0.21 -0.04 1.80 1.70 1h2sA1 ARG 152 HG2 -0.08 0.09 0.10 -0.04 1.67 1.74 1h2sA1 ARG 152 HG3 -0.07 0.23 0.09 -0.04 1.67 1.87 1h2sA1 ARG 152 HD2 -0.04 -0.03 -0.16 -0.04 3.22 2.96 1h2sA1 ARG 152 HD3 -0.05 0.07 -0.17 -0.04 3.22 3.03 1h2sA1 SER 153 H -0.03 0.07 0.18 -0.55 8.46 8.13 1h2sA1 SER 153 HA -0.05 0.18 0.47 -0.75 4.49 4.34 1h2sA1 SER 153 HB2 -0.11 -0.01 0.19 -0.04 3.95 3.98 1h2sA1 SER 153 HB3 -0.10 0.13 0.17 -0.04 3.93 4.09 1h2sA1 SER 154 H -0.05 0.19 0.20 -0.55 8.46 8.26 1h2sA1 SER 154 HA -0.03 0.18 0.43 -0.75 4.49 4.32 1h2sA1 SER 154 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.97 1h2sA1 SER 154 HB3 -0.03 0.02 0.04 -0.04 3.93 3.93 1h2sA1 GLY 155 H -0.06 0.08 -0.14 -0.55 8.43 7.77 1h2sA1 GLY 155 HA2 -0.03 0.11 0.44 -0.51 4.01 4.01 1h2sA1 GLY 155 HA3 -0.05 0.07 0.25 -0.51 4.01 3.77 1h2sA1 ILE 156 H -0.05 0.07 -0.27 -0.55 8.25 7.45 1h2sA1 ILE 156 HA -0.04 0.05 0.45 -0.75 4.18 3.88 1h2sA1 ILE 156 HB -0.03 0.05 0.15 -0.04 1.89 2.01 1h2sA1 ILE 156 HG12 -0.07 0.02 0.04 -0.04 1.49 1.44 1h2sA1 ILE 156 HG13 -0.04 -0.14 0.05 -0.04 1.21 1.04 1h2sA1 ILE 156 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.85 1h2sA1 ILE 156 HD13 0.01 0.00 0.08 -0.04 0.88 0.93 1h2sA1 LYS 157 H -0.02 0.62 -0.13 -0.55 8.42 8.34 1h2sA1 LYS 157 HA 0.03 0.06 0.31 -0.75 4.32 3.97 1h2sA1 LYS 157 HB2 -0.02 0.23 -0.04 -0.04 1.87 2.00 1h2sA1 LYS 157 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 1h2sA1 LYS 157 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1h2sA1 LYS 157 HG3 0.01 -0.06 -0.28 -0.04 1.46 1.09 1h2sA1 LYS 157 HD2 0.07 -0.11 0.02 -0.04 1.69 1.63 1h2sA1 LYS 157 HD3 -0.03 0.06 -0.29 -0.04 1.68 1.38 1h2sA1 LYS 157 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.87 1h2sA1 LYS 157 HE3 0.04 0.05 -0.00 -0.04 2.99 3.03 1h2sA1 SER 158 H -0.01 0.49 -0.30 -0.55 8.46 8.10 1h2sA1 SER 158 HA -0.00 0.01 0.39 -0.75 4.49 4.13 1h2sA1 SER 158 HB2 -0.01 0.02 0.12 -0.04 3.95 4.03 1h2sA1 SER 158 HB3 -0.02 0.07 0.21 -0.04 3.93 4.14 1h2sA1 LEU 159 H -0.01 0.53 -0.18 -0.55 8.37 8.17 1h2sA1 LEU 159 HA -0.05 -0.01 0.44 -0.75 4.35 3.98 1h2sA1 LEU 159 HB2 -0.04 0.02 0.13 -0.04 1.64 1.70 1h2sA1 LEU 159 HB3 -0.02 0.12 0.18 -0.04 1.64 1.88 1h2sA1 LEU 159 HG -0.02 -0.01 -0.21 -0.04 1.64 1.37 1h2sA1 LEU 159 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.75 1h2sA1 LEU 159 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 1h2sA1 TYR 160 H 0.10 0.73 -0.12 -0.55 8.29 8.45 1h2sA1 TYR 160 HA -0.02 -0.03 0.37 -0.75 4.56 4.13 1h2sA1 TYR 160 HB2 -0.03 0.04 0.03 -0.04 3.06 3.06 1h2sA1 TYR 160 HB3 -0.04 0.13 0.15 -0.04 2.98 3.17 1h2sA1 TYR 160 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 1h2sA1 TYR 160 HE2 -0.04 0.00 -0.09 -0.04 6.85 6.68 1h2sA1 VAL 161 H 0.06 0.62 -0.17 -0.55 8.24 8.20 1h2sA1 VAL 161 HA -0.14 0.01 0.39 -0.75 4.13 3.63 1h2sA1 VAL 161 HB -0.00 0.12 0.15 -0.04 2.12 2.34 1h2sA1 VAL 161 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 1h2sA1 VAL 161 HG23 0.08 0.04 0.04 -0.04 0.95 1.07 1h2sA1 ARG 162 H -0.08 0.54 -0.15 -0.55 8.46 8.21 1h2sA1 ARG 162 HA -0.08 -0.00 0.44 -0.75 4.34 3.95 1h2sA1 ARG 162 HB2 -0.06 0.07 0.14 -0.04 1.90 2.01 1h2sA1 ARG 162 HB3 -0.10 0.09 0.15 -0.04 1.80 1.90 1h2sA1 ARG 162 HG2 -0.09 -0.02 -0.15 -0.04 1.67 1.37 1h2sA1 ARG 162 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.57 1h2sA1 ARG 162 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.12 1h2sA1 ARG 162 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1h2sA1 LEU 163 H -0.20 0.67 -0.08 -0.55 8.37 8.22 1h2sA1 LEU 163 HA -0.24 -0.00 0.48 -0.75 4.35 3.84 1h2sA1 LEU 163 HB2 -0.25 0.13 0.11 -0.04 1.64 1.59 1h2sA1 LEU 163 HB3 -0.47 -0.06 0.04 -0.04 1.64 1.10 1h2sA1 LEU 163 HG -0.28 0.13 0.05 -0.04 1.64 1.49 1h2sA1 LEU 163 HD13 -0.41 -0.02 -0.06 -0.04 0.93 0.40 1h2sA1 LEU 163 HD23 -0.86 -0.03 0.01 -0.04 0.89 -0.04 1h2sA1 ARG 164 H -0.37 0.70 -0.11 -0.55 8.46 8.13 1h2sA1 ARG 164 HA -0.29 -0.02 0.48 -0.75 4.34 3.75 1h2sA1 ARG 164 HB2 -0.98 0.04 0.07 -0.04 1.90 1.00 1h2sA1 ARG 164 HB3 -0.41 0.09 0.16 -0.04 1.80 1.60 1h2sA1 ARG 164 HG2 -0.22 -0.15 -0.06 -0.04 1.67 1.20 1h2sA1 ARG 164 HG3 -0.19 0.13 -0.12 -0.04 1.67 1.45 1h2sA1 ARG 164 HD2 -0.14 0.07 -0.18 -0.04 3.22 2.93 1h2sA1 ARG 164 HD3 -0.10 -0.10 -0.20 -0.04 3.22 2.78 1h2sA1 ASN 165 H -0.15 0.64 -0.13 -0.55 8.53 8.34 1h2sA1 ASN 165 HA -0.07 -0.00 0.45 -0.75 4.76 4.38 1h2sA1 ASN 165 HB2 -0.06 0.13 0.17 -0.04 2.88 3.08 1h2sA1 ASN 165 HB3 -0.03 -0.08 0.00 -0.04 2.79 2.64 1h2sA1 ASN 165 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1h2sA1 ASN 165 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.61 1h2sA1 LEU 166 H -0.07 0.50 -0.16 -0.55 8.37 8.09 1h2sA1 LEU 166 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1h2sA1 LEU 166 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 1h2sA1 LEU 166 HB3 0.02 0.11 0.13 -0.04 1.64 1.86 1h2sA1 LEU 166 HG 0.13 -0.04 -0.20 -0.04 1.64 1.49 1h2sA1 LEU 166 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1h2sA1 LEU 166 HD23 0.12 0.01 -0.10 -0.04 0.89 0.88 1h2sA1 THR 167 H -0.07 0.55 -0.24 -0.55 8.28 7.96 1h2sA1 THR 167 HA -0.15 -0.02 0.43 -0.75 4.39 3.90 1h2sA1 THR 167 HB -0.35 0.10 0.21 -0.04 4.32 4.23 1h2sA1 THR 167 HG23 -1.57 -0.03 -0.10 -0.04 1.22 -0.51 1h2sA1 VAL 168 H -0.17 0.78 0.03 -0.55 8.24 8.32 1h2sA1 VAL 168 HA -0.06 -0.02 0.35 -0.75 4.13 3.65 1h2sA1 VAL 168 HB -0.06 0.06 0.15 -0.04 2.12 2.23 1h2sA1 VAL 168 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1h2sA1 VAL 168 HG23 -0.17 0.03 0.05 -0.04 0.95 0.82 1h2sA1 ILE 169 H 0.02 0.55 -0.15 -0.55 8.25 8.12 1h2sA1 ILE 169 HA 0.11 0.02 0.35 -0.75 4.18 3.91 1h2sA1 ILE 169 HB 0.05 0.11 0.15 -0.04 1.89 2.15 1h2sA1 ILE 169 HG12 0.04 -0.06 0.03 -0.04 1.49 1.45 1h2sA1 ILE 169 HG13 0.02 0.04 0.12 -0.04 1.21 1.34 1h2sA1 ILE 169 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.80 1h2sA1 ILE 169 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1h2sA1 LEU 170 H 0.15 0.60 -0.06 -0.55 8.37 8.51 1h2sA1 LEU 170 HA 0.14 0.04 0.59 -0.75 4.35 4.37 1h2sA1 LEU 170 HB2 0.29 0.15 0.13 -0.04 1.64 2.17 1h2sA1 LEU 170 HB3 0.19 -0.10 0.06 -0.04 1.64 1.74 1h2sA1 LEU 170 HG 0.09 0.14 0.11 -0.04 1.64 1.93 1h2sA1 LEU 170 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.89 1h2sA1 LEU 170 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1h2sA1 TRP 171 H 0.49 0.81 -0.01 -0.55 7.97 8.70 1h2sA1 TRP 171 HA 0.11 -0.04 0.50 -0.75 4.62 4.44 1h2sA1 TRP 171 HB2 0.26 0.22 0.14 -0.04 3.23 3.81 1h2sA1 TRP 171 HB3 0.11 -0.09 0.02 -0.04 3.23 3.23 1h2sA1 TRP 171 HD1 0.04 -0.07 0.03 -0.04 7.22 7.18 1h2sA1 TRP 171 HE1 -0.11 0.02 0.03 -0.04 10.20 10.10 1h2sA1 TRP 171 HE3 0.24 0.00 -0.03 -0.04 7.59 7.77 1h2sA1 TRP 171 HZ2 -0.17 -0.00 0.03 -0.04 7.44 7.26 1h2sA1 TRP 171 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 1h2sA1 TRP 171 HH2 -0.06 0.05 0.04 -0.04 7.19 7.17 1h2sA1 ALA 172 H 0.40 0.47 -0.37 -0.55 8.40 8.35 1h2sA1 ALA 172 HA 0.12 -0.02 0.34 -0.75 4.34 4.03 1h2sA1 ALA 172 HB3 0.35 0.06 0.11 -0.04 1.41 1.88 1h2sA1 ILE 173 H 0.24 0.38 -0.56 -0.55 8.25 7.76 1h2sA1 ILE 173 HA 0.37 0.06 0.61 -0.75 4.18 4.46 1h2sA1 ILE 173 HB 0.02 0.17 0.13 -0.04 1.89 2.17 1h2sA1 ILE 173 HG12 0.06 -0.05 0.00 -0.04 1.49 1.47 1h2sA1 ILE 173 HG13 0.12 0.21 0.09 -0.04 1.21 1.59 1h2sA1 ILE 173 HG23 0.01 -0.04 -0.04 -0.04 0.93 0.82 1h2sA1 ILE 173 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1h2sA1 TYR 174 H 0.29 0.41 -0.06 -0.55 8.29 8.39 1h2sA1 TYR 174 HA 0.06 -0.04 0.37 -0.75 4.56 4.19 1h2sA1 TYR 174 HB2 -0.32 0.24 0.16 -0.04 3.06 3.10 1h2sA1 TYR 174 HB3 -0.25 -0.07 -0.03 -0.04 2.98 2.59 1h2sA1 TYR 174 HD2 -0.37 0.09 0.12 -0.04 7.15 6.94 1h2sA1 TYR 174 HE2 -0.21 -0.01 -0.08 -0.04 6.85 6.51 1h2sA1 PRO 175 HA 0.29 0.04 0.47 -0.51 4.44 4.73 1h2sA1 PRO 175 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 1h2sA1 PRO 175 HB3 -0.17 0.01 0.06 -0.04 2.02 1.87 1h2sA1 PRO 175 HG2 -0.12 0.23 0.02 -0.04 2.03 2.11 1h2sA1 PRO 175 HG3 -0.31 0.02 0.03 -0.04 2.03 1.73 1h2sA1 PRO 175 HD2 0.01 0.17 -0.25 -0.04 3.68 3.57 1h2sA1 PRO 175 HD3 -0.26 0.09 0.04 -0.04 3.65 3.48 1h2sA1 PHE 176 H 0.26 0.40 -0.31 -0.55 8.34 8.13 1h2sA1 PHE 176 HA 0.16 0.04 0.52 -0.75 4.62 4.58 1h2sA1 PHE 176 HB2 0.09 0.23 0.18 -0.04 3.15 3.60 1h2sA1 PHE 176 HB3 0.08 -0.06 0.02 -0.04 3.06 3.07 1h2sA1 PHE 176 HD2 0.09 0.07 0.12 -0.04 7.28 7.52 1h2sA1 PHE 176 HE2 0.09 0.01 0.00 -0.04 7.38 7.45 1h2sA1 PHE 176 HZ 0.09 -0.02 -0.01 -0.04 7.32 7.35 1h2sA1 ILE 177 H 0.27 0.45 -0.10 -0.55 8.25 8.33 1h2sA1 ILE 177 HA 0.16 0.02 0.48 -0.75 4.18 4.09 1h2sA1 ILE 177 HB 0.18 0.14 0.13 -0.04 1.89 2.30 1h2sA1 ILE 177 HG12 0.07 -0.05 -0.01 -0.04 1.49 1.46 1h2sA1 ILE 177 HG13 0.11 0.12 0.01 -0.04 1.21 1.40 1h2sA1 ILE 177 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.95 1h2sA1 ILE 177 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1h2sA1 TRP 178 H 0.47 0.49 -0.19 -0.55 7.97 8.18 1h2sA1 TRP 178 HA 0.19 0.01 0.41 -0.75 4.62 4.48 1h2sA1 TRP 178 HB2 0.31 0.04 0.09 -0.04 3.23 3.63 1h2sA1 TRP 178 HB3 0.27 0.12 0.14 -0.04 3.23 3.72 1h2sA1 TRP 178 HD1 0.49 -0.05 -0.03 -0.04 7.22 7.59 1h2sA1 TRP 178 HE1 0.00 0.18 0.03 -0.04 10.20 10.38 1h2sA1 TRP 178 HE3 -0.16 0.04 -0.48 -0.04 7.59 6.95 1h2sA1 TRP 178 HZ2 -0.05 -0.07 -0.30 -0.04 7.44 6.98 1h2sA1 TRP 178 HZ3 -0.19 -0.05 -0.17 -0.04 7.13 6.68 1h2sA1 TRP 178 HH2 -0.15 0.05 -0.21 -0.04 7.19 6.83 1h2sA1 LEU 179 H 0.38 0.57 -0.10 -0.55 8.37 8.67 1h2sA1 LEU 179 HA 0.24 0.04 0.41 -0.75 4.35 4.30 1h2sA1 LEU 179 HB2 0.10 0.07 0.20 -0.04 1.64 1.97 1h2sA1 LEU 179 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 1h2sA1 LEU 179 HG -0.59 0.09 0.06 -0.04 1.64 1.15 1h2sA1 LEU 179 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 1h2sA1 LEU 179 HD23 -0.36 -0.01 0.00 -0.04 0.89 0.48 1h2sA1 LEU 180 H 0.15 0.55 -0.16 -0.55 8.37 8.36 1h2sA1 LEU 180 HA 0.04 0.04 0.68 -0.75 4.35 4.37 1h2sA1 LEU 180 HB2 0.10 0.11 0.11 -0.04 1.64 1.92 1h2sA1 LEU 180 HB3 0.06 -0.11 0.06 -0.04 1.64 1.61 1h2sA1 LEU 180 HG 0.16 0.03 0.04 -0.04 1.64 1.83 1h2sA1 LEU 180 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 1h2sA1 LEU 180 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1h2sA1 GLY 181 H 0.03 0.40 -0.33 -0.55 8.43 7.99 1h2sA1 GLY 181 HA2 -0.01 -0.02 0.55 -0.51 4.01 4.02 1h2sA1 GLY 181 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 1h2sA1 PRO 182 HA -0.12 0.09 0.39 -0.51 4.44 4.28 1h2sA1 PRO 182 HB2 -0.14 0.05 0.06 -0.04 2.28 2.20 1h2sA1 PRO 182 HB3 -0.13 -0.11 0.10 -0.04 2.02 1.83 1h2sA1 PRO 182 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.01 1h2sA1 PRO 182 HG3 -0.06 0.05 0.07 -0.04 2.03 2.06 1h2sA1 PRO 182 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1h2sA1 PRO 182 HD3 -0.03 0.14 0.11 -0.04 3.65 3.84 1h2sA1 PRO 183 HA -0.51 0.10 0.44 -0.51 4.44 3.96 1h2sA1 PRO 183 HB2 -2.39 0.12 -0.04 -0.04 2.28 -0.07 1h2sA1 PRO 183 HB3 -1.38 -0.01 0.03 -0.04 2.02 0.62 1h2sA1 PRO 183 HG2 -0.46 -0.05 0.04 -0.04 2.03 1.52 1h2sA1 PRO 183 HG3 -0.26 -0.02 0.04 -0.04 2.03 1.74 1h2sA1 PRO 183 HD2 -0.33 0.13 -0.13 -0.04 3.68 3.30 1h2sA1 PRO 183 HD3 -0.18 0.02 0.08 -0.04 3.65 3.53 1h2sA1 GLY 184 H -0.48 0.27 -0.33 -0.55 8.43 7.35 1h2sA1 GLY 184 HA2 -0.32 0.05 0.68 -0.51 4.01 3.91 1h2sA1 GLY 184 HA3 -0.13 0.07 0.46 -0.51 4.01 3.90 1h2sA1 VAL 185 H 0.02 0.58 0.27 -0.55 8.24 8.56 1h2sA1 VAL 185 HA 0.03 0.10 0.51 -0.75 4.13 4.02 1h2sA1 VAL 185 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 1h2sA1 VAL 185 HG13 0.05 -0.01 0.04 -0.04 0.97 1.01 1h2sA1 VAL 185 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 1h2sA1 ALA 186 H -0.07 0.41 -0.49 -0.55 8.40 7.69 1h2sA1 ALA 186 HA -0.06 -0.06 -0.26 -0.75 4.34 3.21 1h2sA1 ALA 186 HB3 -0.06 0.05 -0.06 -0.04 1.41 1.30 1h2sA1 LEU 187 H -0.01 0.40 -0.02 -0.55 8.37 8.20 1h2sA1 LEU 187 HA -0.00 0.10 0.60 -0.75 4.35 4.30 1h2sA1 LEU 187 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 1h2sA1 LEU 187 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 1h2sA1 LEU 187 HG 0.01 0.04 -0.07 -0.04 1.64 1.58 1h2sA1 LEU 187 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 1h2sA1 LEU 187 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1h2sA1 LEU 188 H -0.00 0.43 0.07 -0.55 8.37 8.32 1h2sA1 LEU 188 HA 0.00 0.06 0.74 -0.75 4.35 4.41 1h2sA1 LEU 188 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1h2sA1 LEU 188 HB3 0.01 -0.08 -0.03 -0.04 1.64 1.50 1h2sA1 LEU 188 HG 0.03 0.05 -0.20 -0.04 1.64 1.48 1h2sA1 LEU 188 HD13 0.05 0.01 -0.10 -0.04 0.93 0.86 1h2sA1 LEU 188 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1h2sA1 THR 189 H -0.00 0.06 0.13 -0.55 8.28 7.92 1h2sA1 THR 189 HA -0.01 0.30 0.51 -0.75 4.39 4.43 1h2sA1 THR 189 HB -0.01 0.01 0.16 -0.04 4.32 4.44 1h2sA1 THR 189 HG23 -0.00 0.06 0.05 -0.04 1.22 1.29 1h2sA1 PRO 190 HA 0.03 0.14 0.46 -0.51 4.44 4.56 1h2sA1 PRO 190 HB2 0.01 -0.07 0.12 -0.04 2.28 2.29 1h2sA1 PRO 190 HB3 0.06 0.09 0.11 -0.04 2.02 2.24 1h2sA1 PRO 190 HG2 -0.02 0.07 0.12 -0.04 2.03 2.16 1h2sA1 PRO 190 HG3 -0.04 0.14 0.17 -0.04 2.03 2.25 1h2sA1 PRO 190 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 1h2sA1 PRO 190 HD3 -0.02 0.28 0.27 -0.04 3.65 4.13 1h2sA1 THR 191 H -0.02 0.15 -0.13 -0.55 8.28 7.73 1h2sA1 THR 191 HA -0.11 0.06 0.36 -0.75 4.39 3.94 1h2sA1 THR 191 HB -0.02 -0.00 0.07 -0.04 4.32 4.32 1h2sA1 THR 191 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 1h2sA1 VAL 192 H -0.02 0.09 -0.20 -0.55 8.24 7.57 1h2sA1 VAL 192 HA -0.01 0.06 0.43 -0.75 4.13 3.85 1h2sA1 VAL 192 HB -0.00 0.01 0.12 -0.04 2.12 2.21 1h2sA1 VAL 192 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 1h2sA1 VAL 192 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1h2sA1 ASP 193 H 0.00 0.66 -0.16 -0.55 8.40 8.35 1h2sA1 ASP 193 HA 0.04 0.02 0.42 -0.75 4.63 4.35 1h2sA1 ASP 193 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 1h2sA1 ASP 193 HB3 0.03 0.07 0.17 -0.04 2.70 2.93 1h2sA1 VAL 194 H -0.04 0.77 -0.02 -0.55 8.24 8.39 1h2sA1 VAL 194 HA -0.02 0.01 0.39 -0.75 4.13 3.75 1h2sA1 VAL 194 HB -0.26 0.07 0.15 -0.04 2.12 2.03 1h2sA1 VAL 194 HG13 -0.53 -0.01 -0.15 -0.04 0.97 0.24 1h2sA1 VAL 194 HG23 -0.38 0.02 0.03 -0.04 0.95 0.57 1h2sA1 ALA 195 H -0.05 0.53 -0.20 -0.55 8.40 8.13 1h2sA1 ALA 195 HA -0.03 0.00 0.45 -0.75 4.34 4.01 1h2sA1 ALA 195 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1h2sA1 LEU 196 H 0.02 0.62 -0.05 -0.55 8.37 8.41 1h2sA1 LEU 196 HA 0.11 0.02 0.46 -0.75 4.35 4.18 1h2sA1 LEU 196 HB2 0.04 0.14 0.17 -0.04 1.64 1.95 1h2sA1 LEU 196 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1h2sA1 LEU 196 HG 0.03 0.11 0.10 -0.04 1.64 1.84 1h2sA1 LEU 196 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1h2sA1 LEU 196 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1h2sA1 ILE 197 H 0.06 0.54 -0.17 -0.55 8.25 8.13 1h2sA1 ILE 197 HA 0.01 0.02 0.47 -0.75 4.18 3.93 1h2sA1 ILE 197 HB 0.16 0.09 0.10 -0.04 1.89 2.19 1h2sA1 ILE 197 HG12 0.12 0.28 0.08 -0.04 1.49 1.92 1h2sA1 ILE 197 HG13 0.23 -0.04 -0.03 -0.04 1.21 1.33 1h2sA1 ILE 197 HG23 0.43 -0.02 -0.08 -0.04 0.93 1.22 1h2sA1 ILE 197 HD13 0.18 -0.02 -0.04 -0.04 0.88 0.97 1h2sA1 VAL 198 H 0.10 0.57 -0.15 -0.55 8.24 8.22 1h2sA1 VAL 198 HA 0.15 -0.00 0.43 -0.75 4.13 3.96 1h2sA1 VAL 198 HB 0.03 0.13 0.19 -0.04 2.12 2.43 1h2sA1 VAL 198 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 1h2sA1 VAL 198 HG23 0.01 0.07 0.02 -0.04 0.95 1.01 1h2sA1 TYR 199 H 0.18 0.47 -0.21 -0.55 8.29 8.17 1h2sA1 TYR 199 HA 0.02 0.01 0.42 -0.75 4.56 4.25 1h2sA1 TYR 199 HB2 -0.00 0.03 0.13 -0.04 3.06 3.18 1h2sA1 TYR 199 HB3 -0.00 0.15 0.21 -0.04 2.98 3.29 1h2sA1 TYR 199 HD2 0.01 -0.02 0.05 -0.04 7.15 7.16 1h2sA1 TYR 199 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1h2sA1 LEU 200 H -0.01 0.61 -0.02 -0.55 8.37 8.41 1h2sA1 LEU 200 HA -0.21 0.00 0.42 -0.75 4.35 3.81 1h2sA1 LEU 200 HB2 -0.27 0.06 0.18 -0.04 1.64 1.57 1h2sA1 LEU 200 HB3 -0.31 -0.02 -0.03 -0.04 1.64 1.23 1h2sA1 LEU 200 HG -0.24 0.03 0.07 -0.04 1.64 1.46 1h2sA1 LEU 200 HD13 -0.56 -0.01 -0.07 -0.04 0.93 0.25 1h2sA1 LEU 200 HD23 -0.17 -0.00 0.04 -0.04 0.89 0.73 1h2sA1 ASP 201 H 0.15 0.78 -0.13 -0.55 8.40 8.65 1h2sA1 ASP 201 HA 0.20 0.00 0.40 -0.75 4.63 4.48 1h2sA1 ASP 201 HB2 0.28 0.11 0.17 -0.04 2.71 3.23 1h2sA1 ASP 201 HB3 0.31 -0.07 -0.02 -0.04 2.70 2.87 1h2sA1 LEU 202 H 0.13 0.61 -0.16 -0.55 8.37 8.41 1h2sA1 LEU 202 HA 0.14 -0.03 0.46 -0.75 4.35 4.17 1h2sA1 LEU 202 HB2 0.17 0.17 0.18 -0.04 1.64 2.12 1h2sA1 LEU 202 HB3 0.14 -0.09 0.04 -0.04 1.64 1.70 1h2sA1 LEU 202 HG 0.04 0.22 0.14 -0.04 1.64 1.99 1h2sA1 LEU 202 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 1h2sA1 LEU 202 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1h2sA1 VAL 203 H 0.09 0.53 -0.17 -0.55 8.24 8.14 1h2sA1 VAL 203 HA 0.15 -0.04 0.56 -0.75 4.13 4.04 1h2sA1 VAL 203 HB -0.03 0.11 0.17 -0.04 2.12 2.33 1h2sA1 VAL 203 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1h2sA1 VAL 203 HG23 -0.03 0.07 0.05 -0.04 0.95 1.00 1h2sA1 THR 204 H 0.14 0.75 0.03 -0.55 8.28 8.65 1h2sA1 THR 204 HA 0.24 0.04 0.34 -0.75 4.39 4.26 1h2sA1 THR 204 HB 0.31 -0.04 0.06 -0.04 4.32 4.61 1h2sA1 THR 204 HG23 0.32 0.02 -0.01 -0.04 1.22 1.51 1h2sA1 LYS 205 H 0.15 0.25 -0.52 -0.55 8.42 7.75 1h2sA1 LYS 205 HA -0.00 0.19 0.95 -0.75 4.32 4.70 1h2sA1 LYS 205 HB2 0.15 0.12 0.14 -0.04 1.87 2.24 1h2sA1 LYS 205 HB3 0.13 -0.06 -0.07 -0.04 1.79 1.75 1h2sA1 LYS 205 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.31 1h2sA1 LYS 205 HG3 0.05 -0.04 -0.24 -0.04 1.46 1.19 1h2sA1 LYS 205 HD2 0.15 0.02 -0.04 -0.04 1.69 1.78 1h2sA1 LYS 205 HD3 0.12 0.01 -0.08 -0.04 1.68 1.69 1h2sA1 LYS 205 HE2 0.14 -0.04 -0.04 -0.04 2.99 3.00 1h2sA1 LYS 205 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1h2sA1 VAL 206 H 0.21 0.36 0.20 -0.55 8.24 8.46 1h2sA1 VAL 206 HA 0.51 0.04 0.54 -0.75 4.13 4.46 1h2sA1 VAL 206 HB 0.25 0.18 0.22 -0.04 2.12 2.74 1h2sA1 VAL 206 HG13 0.37 -0.02 -0.02 -0.04 0.97 1.26 1h2sA1 VAL 206 HG23 0.17 0.00 0.04 -0.04 0.95 1.11 1h2sA1 GLY 207 H 0.25 0.52 0.26 -0.55 8.43 8.91 1h2sA1 GLY 207 HA2 0.32 -0.00 0.46 -0.51 4.01 4.27 1h2sA1 GLY 207 HA3 0.20 0.08 0.39 -0.51 4.01 4.17 1h2sA1 PHE 208 H 0.29 0.41 -0.32 -0.55 8.34 8.16 1h2sA1 PHE 208 HA -0.03 -0.01 0.32 -0.75 4.62 4.15 1h2sA1 PHE 208 HB2 0.02 0.06 -0.05 -0.04 3.15 3.13 1h2sA1 PHE 208 HB3 -0.04 0.10 -0.16 -0.04 3.06 2.92 1h2sA1 PHE 208 HD2 -0.24 0.01 -0.13 -0.04 7.28 6.87 1h2sA1 PHE 208 HE2 -0.77 -0.01 -0.03 -0.04 7.38 6.53 1h2sA1 PHE 208 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.13 1h2sA1 GLY 209 H 0.16 0.46 -0.34 -0.55 8.43 8.16 1h2sA1 GLY 209 HA2 -0.41 -0.01 0.40 -0.51 4.01 3.48 1h2sA1 GLY 209 HA3 -0.80 0.07 0.32 -0.51 4.01 3.09 1h2sA1 PHE 210 H 0.30 0.62 -0.06 -0.55 8.34 8.66 1h2sA1 PHE 210 HA 0.22 -0.02 0.45 -0.75 4.62 4.51 1h2sA1 PHE 210 HB2 0.14 0.13 0.19 -0.04 3.15 3.58 1h2sA1 PHE 210 HB3 0.10 -0.04 -0.01 -0.04 3.06 3.07 1h2sA1 PHE 210 HD2 0.18 0.04 -0.02 -0.04 7.28 7.44 1h2sA1 PHE 210 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.36 1h2sA1 PHE 210 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 1h2sA1 ILE 211 H 0.09 0.60 -0.20 -0.55 8.25 8.18 1h2sA1 ILE 211 HA 0.04 0.00 0.43 -0.75 4.18 3.90 1h2sA1 ILE 211 HB -0.17 0.21 0.14 -0.04 1.89 2.02 1h2sA1 ILE 211 HG12 0.00 -0.06 0.00 -0.04 1.49 1.39 1h2sA1 ILE 211 HG13 0.05 0.10 0.02 -0.04 1.21 1.35 1h2sA1 ILE 211 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 1h2sA1 ILE 211 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1h2sA1 ALA 212 H -0.19 0.47 -0.13 -0.55 8.40 8.01 1h2sA1 ALA 212 HA -0.09 0.00 0.42 -0.75 4.34 3.92 1h2sA1 ALA 212 HB3 -0.16 0.03 0.10 -0.04 1.41 1.35 1h2sA1 LEU 213 H -0.02 0.70 -0.02 -0.55 8.37 8.48 1h2sA1 LEU 213 HA 0.08 -0.02 0.45 -0.75 4.35 4.10 1h2sA1 LEU 213 HB2 0.16 0.09 0.19 -0.04 1.64 2.04 1h2sA1 LEU 213 HB3 0.22 -0.01 -0.03 -0.04 1.64 1.78 1h2sA1 LEU 213 HG 0.30 -0.03 0.04 -0.04 1.64 1.91 1h2sA1 LEU 213 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 1h2sA1 LEU 213 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.01 1h2sA1 ASP 214 H 0.10 0.61 -0.24 -0.55 8.40 8.32 1h2sA1 ASP 214 HA 0.09 -0.01 0.45 -0.75 4.63 4.41 1h2sA1 ASP 214 HB2 0.11 0.03 0.13 -0.04 2.71 2.93 1h2sA1 ASP 214 HB3 0.05 0.15 0.14 -0.04 2.70 3.00 1h2sA1 ALA 215 H 0.01 0.43 -0.41 -0.55 8.40 7.89 1h2sA1 ALA 215 HA 0.00 0.08 0.78 -0.75 4.34 4.45 1h2sA1 ALA 215 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 1h2sA1 ALA 216 H 0.03 0.44 -0.14 -0.55 8.40 8.18 1h2sA1 ALA 216 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 1h2sA1 ALA 216 HB3 0.11 0.04 0.13 -0.04 1.41 1.64 1h2sA1 ALA 217 H 0.05 0.27 -0.14 -0.55 8.40 8.04 1h2sA1 ALA 217 HA 0.04 0.03 0.41 -0.75 4.34 4.07 1h2sA1 ALA 217 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1h2sA1 THR 218 H 0.02 0.25 -0.18 -0.55 8.28 7.82 1h2sA1 THR 218 HA 0.00 0.03 0.43 -0.75 4.39 4.10 1h2sA1 THR 218 HB -0.01 0.17 0.15 -0.04 4.32 4.59 1h2sA1 THR 218 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.09 1h2sA1 LEU 219 H -0.01 0.58 -0.13 -0.55 8.37 8.26 1h2sA1 LEU 219 HA -0.04 -0.05 0.46 -0.75 4.35 3.97 1h2sA1 LEU 219 HB2 -0.02 0.18 0.10 -0.04 1.64 1.86 1h2sA1 LEU 219 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.52 1h2sA1 LEU 219 HG -0.04 0.13 -0.04 -0.04 1.64 1.65 1h2sA1 LEU 219 HD13 -0.11 0.00 -0.10 -0.04 0.93 0.68 1h2sA1 LEU 219 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.56 1h2sA1 ARG 220 H 0.03 0.50 -0.15 -0.55 8.46 8.29 1h2sA1 ARG 220 HA 0.10 0.03 0.51 -0.75 4.34 4.23 1h2sA1 ARG 220 HB2 0.04 0.17 0.20 -0.04 1.90 2.27 1h2sA1 ARG 220 HB3 0.04 -0.08 0.04 -0.04 1.80 1.76 1h2sA1 ARG 220 HG2 0.05 -0.08 0.05 -0.04 1.67 1.65 1h2sA1 ARG 220 HG3 0.05 0.21 0.05 -0.04 1.67 1.93 1h2sA1 ARG 220 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1h2sA1 ARG 220 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 1h2sA1 ALA 221 H 0.01 0.53 -0.09 -0.55 8.40 8.31 1h2sA1 ALA 221 HA 0.01 -0.12 0.38 -0.75 4.34 3.86 1h2sA1 ALA 221 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1h2sA1 GLU 222 H -0.04 0.35 -0.38 -0.55 8.60 7.98 1h2sA1 GLU 222 HA -0.07 0.04 0.45 -0.75 4.29 3.96 1h2sA1 GLU 222 HB2 -0.20 0.25 0.18 -0.04 2.09 2.28 1h2sA1 GLU 222 HB3 -0.25 -0.07 0.05 -0.04 1.99 1.68 1h2sA1 GLU 222 HG2 -0.08 -0.01 0.09 -0.04 2.34 2.30 1h2sA1 GLU 222 HG3 -0.07 0.26 0.09 -0.04 2.34 2.59 1h2sA1 HIS 223 H 0.01 0.34 -0.28 -0.55 8.41 7.94 1h2sA1 HIS 223 HA -0.01 0.13 0.67 -0.75 4.63 4.66 1h2sA1 HIS 223 HB2 -0.01 0.07 0.15 -0.04 3.26 3.44 1h2sA1 HIS 223 HB3 -0.00 -0.03 0.20 -0.04 3.20 3.32 1h2sA1 HIS 223 HD2 -0.02 0.08 0.05 -0.04 6.97 7.03 1h2sA1 HIS 223 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 1h2sA1 GLY 224 H 0.02 0.39 -0.62 -0.55 8.43 7.67 1h2sA1 GLY 224 HA2 0.02 0.04 0.29 -0.51 4.01 3.84 1h2sA1 GLY 224 HA3 0.03 0.10 0.60 -0.51 4.01 4.24 1h2sA1 GLU 225 H 0.05 0.35 -0.15 -0.55 8.60 8.30 1h2sA1 GLU 225 HA 0.02 0.15 0.36 -0.75 4.29 4.07 1h2sA1 GLU 225 HB2 0.04 -0.03 -0.26 -0.04 2.09 1.79 1h2sA1 GLU 225 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.94 1h2sA1 GLU 225 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 1h2sA1 GLU 225 HG3 0.07 0.11 -0.05 -0.04 2.34 2.43