============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 7 1.000 0.228 -14.152 50.124 -99.200 -91.000 PHE 22 1.000 -0.719 -8.464 34.116 -99.200 -91.000 PHE 27 1.000 -3.547 -21.384 40.614 -99.200 -91.000 TRP 31 1.040 -1.175 -27.474 37.803 -99.200 -91.000 TRP6 31 1.020 -3.417 -27.043 38.421 -99.200 -91.000 PHE 37 1.000 0.946 -23.584 43.456 -99.200 -91.000 HIS 55 0.900 -2.363 -2.478 45.473 -99.200 -91.000 PHE 58 1.000 1.357 -10.067 47.788 -99.200 -91.000 PHE 61 1.000 11.355 -19.784 46.500 -99.200 -91.000 PHE 75 1.000 13.081 -16.287 43.742 -99.200 -91.000 TYR 85 0.840 11.499 -28.173 41.227 -99.200 -91.000 HIS 92 0.900 11.754 -22.388 18.451 -99.200 -91.000 PHE 103 1.000 -5.327 -7.506 28.293 -99.200 -91.000 PHE 106 1.000 -10.130 -6.918 25.645 -99.200 -91.000 TYR 109 0.840 -13.767 -4.196 19.445 -99.200 -91.000 TYR 135 0.840 5.125 -17.967 16.791 -99.200 -91.000 PHE 143 1.000 -2.697 -23.553 7.609 -99.200 -91.000 PHE 148 1.000 0.059 -26.477 24.940 -99.200 -91.000 HIS 166 0.900 -10.795 -17.343 30.071 -99.200 -91.000 TYR 175 0.840 -18.832 -5.780 29.080 -99.200 -91.000 PHE 178 1.000 -13.716 -9.747 17.763 -99.200 -91.000 TRP 188 1.040 -11.329 -20.184 17.015 -99.200 -91.000 TRP6 188 1.020 -12.439 -19.962 19.093 -99.200 -91.000 TYR 190 0.840 -2.068 -21.016 22.381 -99.200 -91.000 TYR 195 0.840 -10.660 -22.112 26.881 -99.200 -91.000 PHE 200 1.000 -6.563 -21.135 29.646 -99.200 -91.000 TYR 214 0.840 -11.913 -6.009 31.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2zA1 GLU 16 HA 0.02 -0.09 0.20 -0.75 4.29 3.67 2d2zA1 GLU 16 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 2d2zA1 GLU 16 HB3 0.08 0.03 0.10 -0.04 1.99 2.16 2d2zA1 GLU 16 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 2d2zA1 GLU 16 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.10 2d2zA1 PRO 17 HA -0.14 -0.03 0.42 -0.51 4.44 4.18 2d2zA1 PRO 17 HB2 -0.63 -0.02 -0.06 -0.04 2.28 1.52 2d2zA1 PRO 17 HB3 -0.18 0.00 0.07 -0.04 2.02 1.88 2d2zA1 PRO 17 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 2d2zA1 PRO 17 HG3 0.08 0.03 0.00 -0.04 2.03 2.10 2d2zA1 PRO 17 HD2 0.11 0.28 0.15 -0.04 3.68 4.18 2d2zA1 PRO 17 HD3 0.10 0.05 0.14 -0.04 3.65 3.90 2d2zA1 LEU 18 H -0.23 0.05 0.18 -0.55 8.37 7.82 2d2zA1 LEU 18 HA -0.06 0.22 0.76 -0.75 4.35 4.51 2d2zA1 LEU 18 HB2 -0.06 0.09 0.11 -0.04 1.64 1.73 2d2zA1 LEU 18 HB3 -0.09 -0.20 0.26 -0.04 1.64 1.56 2d2zA1 LEU 18 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 2d2zA1 LEU 18 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 2d2zA1 LEU 18 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 2d2zA1 ILE 19 H 0.00 0.35 0.17 -0.55 8.25 8.22 2d2zA1 ILE 19 HA 0.07 0.37 1.23 -0.75 4.18 5.10 2d2zA1 ILE 19 HB 0.14 0.23 0.16 -0.04 1.89 2.38 2d2zA1 ILE 19 HG12 0.28 0.00 -0.12 -0.04 1.49 1.61 2d2zA1 ILE 19 HG13 0.40 -0.01 -0.07 -0.04 1.21 1.49 2d2zA1 ILE 19 HG23 0.12 -0.04 -0.28 -0.04 0.93 0.69 2d2zA1 ILE 19 HD13 -0.16 -0.03 -0.58 -0.04 0.88 0.07 2d2zA1 GLU 20 H 0.10 0.59 0.33 -0.55 8.60 9.08 2d2zA1 GLU 20 HA -0.07 0.10 1.04 -0.75 4.29 4.60 2d2zA1 GLU 20 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.95 2d2zA1 GLU 20 HB3 0.08 -0.04 0.09 -0.04 1.99 2.07 2d2zA1 GLU 20 HG2 -0.85 0.08 -0.24 -0.04 2.34 1.28 2d2zA1 GLU 20 HG3 -0.23 -0.04 -0.06 -0.04 2.34 1.97 2d2zA1 LEU 21 H -0.14 0.90 0.33 -0.55 8.37 8.90 2d2zA1 LEU 21 HA -0.08 0.10 0.90 -0.75 4.35 4.52 2d2zA1 LEU 21 HB2 -0.14 -0.00 -0.06 -0.04 1.64 1.40 2d2zA1 LEU 21 HB3 -0.14 0.09 0.17 -0.04 1.64 1.72 2d2zA1 LEU 21 HG -0.20 -0.08 -0.41 -0.04 1.64 0.91 2d2zA1 LEU 21 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 2d2zA1 LEU 21 HD23 -0.31 0.02 -0.16 -0.04 0.89 0.40 2d2zA1 PHE 22 H -0.07 0.71 0.35 -0.55 8.34 8.78 2d2zA1 PHE 22 HA -0.24 0.36 1.05 -0.75 4.62 5.04 2d2zA1 PHE 22 HB2 -1.44 0.04 0.22 -0.04 3.15 1.92 2d2zA1 PHE 22 HB3 -0.86 0.01 -0.01 -0.04 3.06 2.17 2d2zA1 PHE 22 HD2 -0.06 0.07 -0.16 -0.04 7.28 7.09 2d2zA1 PHE 22 HE2 0.08 -0.04 -0.15 -0.04 7.38 7.23 2d2zA1 PHE 22 HZ 0.07 -0.03 -0.12 -0.04 7.32 7.20 2d2zA1 VAL 23 H -0.12 0.41 0.10 -0.55 8.24 8.08 2d2zA1 VAL 23 HA -0.04 0.06 0.88 -0.75 4.13 4.27 2d2zA1 VAL 23 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 2d2zA1 VAL 23 HG13 -0.09 0.00 -0.19 -0.04 0.97 0.66 2d2zA1 VAL 23 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.59 2d2zA1 LYS 24 H 0.03 0.07 0.10 -0.55 8.42 8.08 2d2zA1 LYS 24 HA 0.02 0.21 0.72 -0.75 4.32 4.52 2d2zA1 LYS 24 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 2d2zA1 LYS 24 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.74 2d2zA1 LYS 24 HG2 0.04 0.12 -0.09 -0.04 1.46 1.49 2d2zA1 LYS 24 HG3 0.03 0.05 0.16 -0.04 1.46 1.66 2d2zA1 LYS 24 HD2 0.07 0.00 0.05 -0.04 1.69 1.77 2d2zA1 LYS 24 HD3 0.07 0.14 0.02 -0.04 1.68 1.88 2d2zA1 LYS 24 HE2 0.05 0.00 0.07 -0.04 2.99 3.07 2d2zA1 LYS 24 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 2d2zA1 ALA 25 H 0.02 0.39 0.17 -0.55 8.40 8.43 2d2zA1 ALA 25 HA 0.03 0.44 0.91 -0.75 4.34 4.96 2d2zA1 ALA 25 HB3 0.02 -0.09 -0.26 -0.04 1.41 1.04 2d2zA1 GLY 26 H 0.04 0.21 -0.21 -0.55 8.43 7.92 2d2zA1 GLY 26 HA2 0.05 0.18 0.51 -0.51 4.01 4.24 2d2zA1 GLY 26 HA3 0.04 -0.01 0.18 -0.51 4.01 3.72 2d2zA1 SER 27 H 0.04 0.14 0.10 -0.55 8.46 8.20 2d2zA1 SER 27 HA 0.03 0.19 0.40 -0.75 4.49 4.35 2d2zA1 SER 27 HB2 0.03 -0.08 0.08 -0.04 3.95 3.95 2d2zA1 SER 27 HB3 0.03 0.09 -0.00 -0.04 3.93 4.01 2d2zA1 ASP 28 H 0.03 0.00 -0.16 -0.55 8.40 7.72 2d2zA1 ASP 28 HA 0.02 0.15 0.29 -0.75 4.63 4.33 2d2zA1 ASP 28 HB2 0.02 -0.25 -0.09 -0.04 2.71 2.35 2d2zA1 ASP 28 HB3 0.02 0.15 -0.05 -0.04 2.70 2.77 2d2zA1 GLY 29 H 0.02 0.18 -0.92 -0.55 8.43 7.16 2d2zA1 GLY 29 HA2 0.02 0.07 0.17 -0.51 4.01 3.76 2d2zA1 GLY 29 HA3 0.02 0.18 0.42 -0.51 4.01 4.11 2d2zA1 GLU 30 H 0.02 -0.19 -0.95 -0.55 8.60 6.93 2d2zA1 GLU 30 HA 0.01 0.20 0.63 -0.75 4.29 4.38 2d2zA1 GLU 30 HB2 0.01 -0.02 -0.09 -0.04 2.09 1.94 2d2zA1 GLU 30 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 2d2zA1 GLU 30 HG2 0.01 0.03 -0.09 -0.04 2.34 2.26 2d2zA1 GLU 30 HG3 0.01 0.02 -0.64 -0.04 2.34 1.69 2d2zA1 SER 31 H 0.02 -0.06 -0.08 -0.55 8.46 7.80 2d2zA1 SER 31 HA 0.03 0.34 0.81 -0.75 4.49 4.91 2d2zA1 SER 31 HB2 0.03 0.10 -0.13 -0.04 3.95 3.91 2d2zA1 SER 31 HB3 0.03 -0.22 -0.05 -0.04 3.93 3.65 2d2zA1 ILE 32 H 0.05 0.20 0.11 -0.55 8.25 8.05 2d2zA1 ILE 32 HA 0.05 0.19 0.57 -0.75 4.18 4.24 2d2zA1 ILE 32 HB 0.07 -0.09 0.16 -0.04 1.89 2.00 2d2zA1 ILE 32 HG12 0.08 -0.12 0.03 -0.04 1.49 1.44 2d2zA1 ILE 32 HG13 0.15 0.14 -0.05 -0.04 1.21 1.41 2d2zA1 ILE 32 HG23 0.11 0.08 -0.16 -0.04 0.93 0.92 2d2zA1 ILE 32 HD13 0.08 0.01 -0.15 -0.04 0.88 0.79 2d2zA1 GLY 33 H 0.05 0.61 0.20 -0.55 8.43 8.75 2d2zA1 GLY 33 HA2 0.06 -0.10 0.33 -0.51 4.01 3.79 2d2zA1 GLY 33 HA3 0.06 0.15 -0.28 -0.51 4.01 3.43 2d2zA1 ASN 34 H 0.08 0.14 0.05 -0.55 8.53 8.25 2d2zA1 ASN 34 HA 0.11 0.13 0.63 -0.75 4.76 4.88 2d2zA1 ASN 34 HB2 0.15 0.03 -0.05 -0.04 2.88 2.96 2d2zA1 ASN 34 HB3 0.12 0.01 0.13 -0.04 2.79 3.02 2d2zA1 ASN 34 HD21 0.42 -0.01 -0.07 -0.04 7.03 7.32 2d2zA1 ASN 34 HD22 0.19 0.02 -0.08 -0.04 7.74 7.82 2d2zA1 CYS 35 H 0.09 0.23 0.01 -0.55 8.50 8.28 2d2zA1 CYS 35 HA 0.08 0.13 0.44 -0.75 4.58 4.48 2d2zA1 CYS 35 HB2 0.11 0.33 0.06 -0.04 2.97 3.43 2d2zA1 CYS 35 HB3 0.09 -0.03 -0.05 -0.04 2.97 2.95 2d2zA1 PRO 36 HA -0.10 0.16 0.54 -0.51 4.44 4.53 2d2zA1 PRO 36 HB2 -0.48 0.10 -0.04 -0.04 2.28 1.82 2d2zA1 PRO 36 HB3 -0.25 0.10 -0.11 -0.04 2.02 1.73 2d2zA1 PRO 36 HG2 -1.63 0.01 0.06 -0.04 2.03 0.43 2d2zA1 PRO 36 HG3 -0.79 0.08 0.05 -0.04 2.03 1.33 2d2zA1 PRO 36 HD2 -0.17 0.13 0.21 -0.04 3.68 3.81 2d2zA1 PRO 36 HD3 -0.07 0.17 0.11 -0.04 3.65 3.83 2d2zA1 PHE 37 H -0.29 0.11 -0.19 -0.55 8.34 7.42 2d2zA1 PHE 37 HA 0.00 0.15 0.54 -0.75 4.62 4.56 2d2zA1 PHE 37 HB2 0.03 0.05 0.10 -0.04 3.15 3.29 2d2zA1 PHE 37 HB3 0.02 -0.01 0.09 -0.04 3.06 3.11 2d2zA1 PHE 37 HD2 -0.00 0.02 0.05 -0.04 7.28 7.31 2d2zA1 PHE 37 HE2 -0.03 0.04 0.02 -0.04 7.38 7.37 2d2zA1 PHE 37 HZ -0.08 0.02 0.01 -0.04 7.32 7.24 2d2zA1 SER 38 H 0.15 0.10 -0.14 -0.55 8.46 8.02 2d2zA1 SER 38 HA 0.10 0.06 0.47 -0.75 4.49 4.37 2d2zA1 SER 38 HB2 0.09 0.15 0.11 -0.04 3.95 4.26 2d2zA1 SER 38 HB3 0.06 0.03 0.03 -0.04 3.93 4.00 2d2zA1 GLN 39 H 0.08 0.36 -0.14 -0.55 8.47 8.23 2d2zA1 GLN 39 HA 0.23 0.07 0.36 -0.75 4.36 4.28 2d2zA1 GLN 39 HB2 0.07 0.14 0.15 -0.04 2.15 2.46 2d2zA1 GLN 39 HB3 0.03 -0.02 0.15 -0.04 2.02 2.14 2d2zA1 GLN 39 HG2 0.04 0.00 -0.24 -0.04 2.40 2.16 2d2zA1 GLN 39 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.33 2d2zA1 GLN 39 HE21 -0.54 -0.02 -0.19 -0.04 6.97 6.19 2d2zA1 GLN 39 HE22 -0.21 0.01 -0.21 -0.04 7.69 7.24 2d2zA1 ARG 40 H 0.06 0.23 -0.46 -0.55 8.46 7.73 2d2zA1 ARG 40 HA 0.03 0.15 0.44 -0.75 4.34 4.20 2d2zA1 ARG 40 HB2 0.02 0.19 0.20 -0.04 1.90 2.27 2d2zA1 ARG 40 HB3 0.09 0.01 0.14 -0.04 1.80 2.00 2d2zA1 ARG 40 HG2 0.02 -0.13 -0.22 -0.04 1.67 1.31 2d2zA1 ARG 40 HG3 0.01 0.08 -0.62 -0.04 1.67 1.10 2d2zA1 ARG 40 HD2 0.06 -0.02 -0.17 -0.04 3.22 3.05 2d2zA1 ARG 40 HD3 0.03 -0.03 -0.13 -0.04 3.22 3.05 2d2zA1 LEU 41 H 0.09 0.42 -0.09 -0.55 8.37 8.24 2d2zA1 LEU 41 HA 0.03 -0.01 0.36 -0.75 4.35 3.98 2d2zA1 LEU 41 HB2 0.05 0.13 0.07 -0.04 1.64 1.85 2d2zA1 LEU 41 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 2d2zA1 LEU 41 HG 0.08 0.13 0.09 -0.04 1.64 1.91 2d2zA1 LEU 41 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2d2zA1 LEU 41 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 2d2zA1 PHE 42 H 0.21 0.48 -0.30 -0.55 8.34 8.18 2d2zA1 PHE 42 HA -0.06 -0.01 0.30 -0.75 4.62 4.10 2d2zA1 PHE 42 HB2 0.06 0.03 0.04 -0.04 3.15 3.24 2d2zA1 PHE 42 HB3 0.08 0.21 0.10 -0.04 3.06 3.41 2d2zA1 PHE 42 HD2 0.20 -0.03 0.02 -0.04 7.28 7.44 2d2zA1 PHE 42 HE2 0.32 0.00 -0.05 -0.04 7.38 7.61 2d2zA1 PHE 42 HZ 0.18 -0.01 -0.06 -0.04 7.32 7.40 2d2zA1 MET 43 H 0.13 0.52 -0.25 -0.55 8.47 8.33 2d2zA1 MET 43 HA 0.02 0.06 0.43 -0.75 4.52 4.28 2d2zA1 MET 43 HB2 0.00 0.12 0.19 -0.04 2.15 2.42 2d2zA1 MET 43 HB3 -0.07 -0.15 -0.06 -0.04 2.03 1.71 2d2zA1 MET 43 HG2 -0.15 0.22 -0.04 -0.04 2.63 2.61 2d2zA1 MET 43 HG3 -0.04 0.18 0.08 -0.04 2.56 2.74 2d2zA1 MET 43 HE3 -0.13 -0.06 -0.21 -0.04 2.10 1.66 2d2zA1 ILE 44 H 0.04 0.57 -0.10 -0.55 8.25 8.22 2d2zA1 ILE 44 HA 0.01 -0.03 0.29 -0.75 4.18 3.69 2d2zA1 ILE 44 HB -0.01 0.09 0.12 -0.04 1.89 2.05 2d2zA1 ILE 44 HG12 -0.01 -0.10 -0.02 -0.04 1.49 1.32 2d2zA1 ILE 44 HG13 0.01 0.36 0.02 -0.04 1.21 1.57 2d2zA1 ILE 44 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2d2zA1 ILE 44 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 2d2zA1 LEU 45 H -0.06 0.70 -0.11 -0.55 8.37 8.36 2d2zA1 LEU 45 HA -0.12 -0.02 0.30 -0.75 4.35 3.75 2d2zA1 LEU 45 HB2 -0.69 0.09 0.04 -0.04 1.64 1.03 2d2zA1 LEU 45 HB3 -1.34 0.03 -0.16 -0.04 1.64 0.14 2d2zA1 LEU 45 HG -0.22 0.04 -0.04 -0.04 1.64 1.38 2d2zA1 LEU 45 HD13 -0.55 -0.03 -0.20 -0.04 0.93 0.11 2d2zA1 LEU 45 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 2d2zA1 TRP 46 H 0.30 0.51 -0.25 -0.55 7.97 7.98 2d2zA1 TRP 46 HA 0.33 0.04 0.33 -0.75 4.62 4.57 2d2zA1 TRP 46 HB2 0.16 0.15 0.13 -0.04 3.23 3.62 2d2zA1 TRP 46 HB3 0.02 0.05 0.14 -0.04 3.23 3.40 2d2zA1 TRP 46 HD1 0.06 0.05 -0.29 -0.04 7.22 6.99 2d2zA1 TRP 46 HE1 0.02 -0.04 -0.06 -0.04 10.20 10.09 2d2zA1 TRP 46 HE3 -0.30 0.08 -0.10 -0.04 7.59 7.23 2d2zA1 TRP 46 HZ2 -0.01 -0.05 -0.09 -0.04 7.44 7.25 2d2zA1 TRP 46 HZ3 -0.24 0.06 -0.17 -0.04 7.13 6.74 2d2zA1 TRP 46 HH2 -0.05 -0.03 -0.09 -0.04 7.19 6.98 2d2zA1 LEU 47 H 0.22 0.64 -0.11 -0.55 8.37 8.57 2d2zA1 LEU 47 HA 0.19 -0.03 0.38 -0.75 4.35 4.14 2d2zA1 LEU 47 HB2 0.04 0.09 0.07 -0.04 1.64 1.79 2d2zA1 LEU 47 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2d2zA1 LEU 47 HG -0.04 0.11 0.00 -0.04 1.64 1.67 2d2zA1 LEU 47 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.54 2d2zA1 LEU 47 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 2d2zA1 LYS 48 H 0.09 0.50 -0.27 -0.55 8.42 8.19 2d2zA1 LYS 48 HA 0.07 0.02 0.46 -0.75 4.32 4.12 2d2zA1 LYS 48 HB2 -0.03 0.13 0.15 -0.04 1.87 2.07 2d2zA1 LYS 48 HB3 -0.17 -0.09 0.00 -0.04 1.79 1.49 2d2zA1 LYS 48 HG2 -0.03 0.05 -0.04 -0.04 1.46 1.41 2d2zA1 LYS 48 HG3 -0.12 -0.10 -0.08 -0.04 1.46 1.12 2d2zA1 LYS 48 HD2 -0.10 0.03 0.03 -0.04 1.69 1.60 2d2zA1 LYS 48 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2d2zA1 LYS 48 HE2 -0.03 -0.19 -0.03 -0.04 2.99 2.70 2d2zA1 LYS 48 HE3 -0.08 -0.05 -0.12 -0.04 2.99 2.70 2d2zA1 GLY 49 H 0.17 0.44 -0.26 -0.55 8.43 8.23 2d2zA1 GLY 49 HA2 0.15 0.02 0.30 -0.51 4.01 3.98 2d2zA1 GLY 49 HA3 0.19 0.10 0.72 -0.51 4.01 4.52 2d2zA1 VAL 50 H 0.09 0.03 -0.28 -0.55 8.24 7.52 2d2zA1 VAL 50 HA 0.18 0.05 0.33 -0.75 4.13 3.94 2d2zA1 VAL 50 HB 0.07 0.08 0.03 -0.04 2.12 2.26 2d2zA1 VAL 50 HG13 -0.29 -0.01 -0.06 -0.04 0.97 0.57 2d2zA1 VAL 50 HG23 0.08 -0.00 -0.18 -0.04 0.95 0.81 2d2zA1 VAL 51 H 0.09 0.16 0.17 -0.55 8.24 8.11 2d2zA1 VAL 51 HA -0.05 0.11 0.64 -0.75 4.13 4.07 2d2zA1 VAL 51 HB 0.00 0.04 0.07 -0.04 2.12 2.19 2d2zA1 VAL 51 HG13 -0.10 -0.02 0.01 -0.04 0.97 0.82 2d2zA1 VAL 51 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2d2zA1 PHE 52 H -0.38 0.29 0.22 -0.55 8.34 7.92 2d2zA1 PHE 52 HA -0.06 0.17 0.64 -0.75 4.62 4.62 2d2zA1 PHE 52 HB2 -0.05 -0.04 -0.05 -0.04 3.15 2.97 2d2zA1 PHE 52 HB3 -0.01 0.11 -0.35 -0.04 3.06 2.77 2d2zA1 PHE 52 HD2 -0.09 0.18 -0.44 -0.04 7.28 6.89 2d2zA1 PHE 52 HE2 -0.16 0.02 -0.25 -0.04 7.38 6.95 2d2zA1 PHE 52 HZ 0.44 0.02 -0.09 -0.04 7.32 7.65 2d2zA1 SER 53 H 0.03 0.47 0.43 -0.55 8.46 8.85 2d2zA1 SER 53 HA -0.23 0.19 0.96 -0.75 4.49 4.66 2d2zA1 SER 53 HB2 -0.14 0.01 0.07 -0.04 3.95 3.85 2d2zA1 SER 53 HB3 -0.11 0.02 0.03 -0.04 3.93 3.82 2d2zA1 VAL 54 H -0.17 0.21 0.18 -0.55 8.24 7.91 2d2zA1 VAL 54 HA -0.24 0.28 1.07 -0.75 4.13 4.49 2d2zA1 VAL 54 HB -0.18 -0.02 0.08 -0.04 2.12 1.96 2d2zA1 VAL 54 HG13 -0.32 -0.01 -0.19 -0.04 0.97 0.41 2d2zA1 VAL 54 HG23 -0.35 0.02 -0.21 -0.04 0.95 0.37 2d2zA1 THR 55 H -0.35 0.81 0.34 -0.55 8.28 8.54 2d2zA1 THR 55 HA -0.11 0.12 0.95 -0.75 4.39 4.59 2d2zA1 THR 55 HB -0.43 0.01 0.06 -0.04 4.32 3.91 2d2zA1 THR 55 HG23 0.06 0.06 -0.05 -0.04 1.22 1.25 2d2zA1 THR 56 H -0.03 0.11 0.04 -0.55 8.28 7.86 2d2zA1 THR 56 HA -0.02 0.18 0.39 -0.75 4.39 4.19 2d2zA1 THR 56 HB 0.01 -0.08 -0.23 -0.04 4.32 3.98 2d2zA1 THR 56 HG23 -0.00 -0.02 -0.40 -0.04 1.22 0.75 2d2zA1 VAL 57 H 0.01 0.09 0.11 -0.55 8.24 7.91 2d2zA1 VAL 57 HA 0.04 0.16 0.85 -0.75 4.13 4.43 2d2zA1 VAL 57 HB 0.02 -0.03 0.02 -0.04 2.12 2.10 2d2zA1 VAL 57 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.66 2d2zA1 VAL 57 HG23 0.10 0.03 -0.35 -0.04 0.95 0.68 2d2zA1 ASP 58 H 0.02 0.24 0.05 -0.55 8.40 8.16 2d2zA1 LEU 59 H -0.02 0.16 0.21 -0.55 8.37 8.18 2d2zA1 LEU 59 HA -0.10 0.08 0.33 -0.75 4.35 3.91 2d2zA1 LEU 59 HB2 -0.04 0.01 0.20 -0.04 1.64 1.77 2d2zA1 LEU 59 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 2d2zA1 LEU 59 HG -0.20 0.02 0.07 -0.04 1.64 1.49 2d2zA1 LEU 59 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2d2zA1 LEU 59 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 2d2zA1 LYS 60 H -0.01 0.02 -0.31 -0.55 8.42 7.57 2d2zA1 ARG 61 H -0.01 0.51 -0.09 -0.55 8.46 8.32 2d2zA1 LEU 66 HA -0.07 -0.03 0.21 -0.75 4.35 3.70 2d2zA1 LEU 66 HB2 0.08 0.00 0.02 -0.04 1.64 1.70 2d2zA1 LEU 66 HB3 0.03 -0.14 0.11 -0.04 1.64 1.60 2d2zA1 LEU 66 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 2d2zA1 LEU 66 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 2d2zA1 LEU 66 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 2d2zA1 GLN 67 H -0.01 0.10 0.02 -0.55 8.47 8.04 2d2zA1 ASN 68 H -0.03 0.09 0.12 -0.55 8.53 8.16 2d2zA1 LEU 69 H -0.06 0.12 0.15 -0.55 8.37 8.03 2d2zA1 LEU 69 HA -0.12 0.18 0.82 -0.75 4.35 4.48 2d2zA1 LEU 69 HB2 -0.11 0.00 0.01 -0.04 1.64 1.50 2d2zA1 LEU 69 HB3 -0.21 -0.06 0.08 -0.04 1.64 1.41 2d2zA1 LEU 69 HG -0.14 -0.01 -0.63 -0.04 1.64 0.82 2d2zA1 LEU 69 HD13 -0.21 -0.00 -0.07 -0.04 0.93 0.61 2d2zA1 LEU 69 HD23 -0.34 0.02 -0.12 -0.04 0.89 0.41 2d2zA1 ALA 70 H -0.13 0.10 0.11 -0.55 8.40 7.93 2d2zA1 ALA 70 HA -0.06 0.12 0.53 -0.75 4.34 4.18 2d2zA1 ALA 70 HB3 -0.08 0.01 0.07 -0.04 1.41 1.36 2d2zA1 PRO 71 HA -0.03 0.07 0.56 -0.51 4.44 4.54 2d2zA1 PRO 71 HB2 -0.03 0.03 0.03 -0.04 2.28 2.26 2d2zA1 PRO 71 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 2d2zA1 PRO 71 HG2 -0.04 0.02 0.16 -0.04 2.03 2.12 2d2zA1 PRO 71 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 2d2zA1 PRO 71 HD2 -0.05 0.06 0.23 -0.04 3.68 3.88 2d2zA1 PRO 71 HD3 -0.04 0.16 0.21 -0.04 3.65 3.94 2d2zA1 GLY 72 H -0.04 0.20 0.13 -0.55 8.43 8.17 2d2zA1 GLY 72 HA2 -0.26 -0.00 0.32 -0.51 4.01 3.56 2d2zA1 GLY 72 HA3 -0.14 0.16 0.74 -0.51 4.01 4.27 2d2zA1 THR 73 H -0.08 0.29 -0.39 -0.55 8.28 7.56 2d2zA1 THR 73 HA -0.07 -0.01 0.42 -0.75 4.39 3.98 2d2zA1 THR 73 HB -0.28 0.00 -0.06 -0.04 4.32 3.94 2d2zA1 THR 73 HG23 -0.14 -0.02 -0.12 -0.04 1.22 0.89 2d2zA1 HIS 74 H 0.11 0.19 0.26 -0.55 8.41 8.43 2d2zA1 HIS 74 HA 0.15 0.20 0.81 -0.75 4.63 5.03 2d2zA1 HIS 74 HB2 0.05 -0.02 0.07 -0.04 3.26 3.33 2d2zA1 HIS 74 HB3 0.08 0.02 0.07 -0.04 3.20 3.33 2d2zA1 HIS 74 HD2 0.03 -0.03 0.00 -0.04 6.97 6.93 2d2zA1 HIS 74 HE1 0.00 -0.06 -0.08 -0.04 7.75 7.58 2d2zA1 PRO 75 HA 0.08 0.01 0.29 -0.51 4.44 4.32 2d2zA1 PRO 75 HB2 0.02 -0.15 -0.11 -0.04 2.28 2.00 2d2zA1 PRO 75 HB3 -0.09 0.16 -0.23 -0.04 2.02 1.83 2d2zA1 PRO 75 HG2 0.08 -0.02 0.03 -0.04 2.03 2.07 2d2zA1 PRO 75 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 2d2zA1 PRO 75 HD2 0.08 0.07 0.17 -0.04 3.68 3.97 2d2zA1 PRO 75 HD3 0.15 0.18 0.05 -0.04 3.65 3.99 2d2zA1 PRO 76 HA -0.05 0.39 0.60 -0.51 4.44 4.87 2d2zA1 PRO 76 HB2 0.04 0.08 -0.00 -0.04 2.28 2.35 2d2zA1 PRO 76 HB3 0.06 -0.13 0.13 -0.04 2.02 2.04 2d2zA1 PRO 76 HG2 0.10 -0.04 0.05 -0.04 2.03 2.10 2d2zA1 PRO 76 HG3 0.15 -0.02 -0.34 -0.04 2.03 1.78 2d2zA1 PRO 76 HD2 0.08 0.05 0.39 -0.04 3.68 4.16 2d2zA1 PRO 76 HD3 0.17 -0.03 0.15 -0.04 3.65 3.89 2d2zA1 PHE 77 H -0.24 0.61 0.37 -0.55 8.34 8.52 2d2zA1 PHE 77 HA 0.05 0.03 0.55 -0.75 4.62 4.50 2d2zA1 PHE 77 HB2 0.01 0.23 0.19 -0.04 3.15 3.55 2d2zA1 PHE 77 HB3 0.02 0.02 -0.06 -0.04 3.06 2.99 2d2zA1 PHE 77 HD2 0.02 0.06 -0.57 -0.04 7.28 6.76 2d2zA1 PHE 77 HE2 -0.64 0.04 -0.24 -0.04 7.38 6.50 2d2zA1 PHE 77 HZ -0.38 0.06 -0.16 -0.04 7.32 6.79 2d2zA1 ILE 78 H 0.27 0.39 0.28 -0.55 8.25 8.64 2d2zA1 ILE 78 HA 0.36 0.30 1.25 -0.75 4.18 5.34 2d2zA1 ILE 78 HB 0.17 0.08 0.04 -0.04 1.89 2.14 2d2zA1 ILE 78 HG12 0.12 -0.07 -0.05 -0.04 1.49 1.45 2d2zA1 ILE 78 HG13 0.18 0.01 -0.47 -0.04 1.21 0.89 2d2zA1 ILE 78 HG23 0.07 -0.04 -0.21 -0.04 0.93 0.71 2d2zA1 ILE 78 HD13 0.19 0.01 -0.17 -0.04 0.88 0.87 2d2zA1 THR 79 H 0.27 0.56 0.33 -0.55 8.28 8.89 2d2zA1 THR 79 HA 0.21 0.34 0.69 -0.75 4.39 4.87 2d2zA1 THR 79 HB 0.36 -0.03 0.09 -0.04 4.32 4.70 2d2zA1 THR 79 HG23 0.13 -0.03 -0.30 -0.04 1.22 0.98 2d2zA1 PHE 80 H 0.23 0.90 0.11 -0.55 8.34 9.03 2d2zA1 PHE 80 HA 0.11 0.24 0.95 -0.75 4.62 5.16 2d2zA1 PHE 80 HB2 0.16 -0.05 -0.08 -0.04 3.15 3.13 2d2zA1 PHE 80 HB3 0.11 0.01 0.10 -0.04 3.06 3.25 2d2zA1 PHE 80 HD2 0.24 -0.01 -0.09 -0.04 7.28 7.37 2d2zA1 PHE 80 HE2 0.05 0.02 -0.08 -0.04 7.38 7.32 2d2zA1 PHE 80 HZ -0.06 0.05 -0.09 -0.04 7.32 7.19 2d2zA1 ASN 81 H -0.20 0.77 0.24 -0.55 8.53 8.80 2d2zA1 ASN 81 HA -0.08 -0.00 0.41 -0.75 4.76 4.33 2d2zA1 ASN 81 HB2 0.05 0.18 0.18 -0.04 2.88 3.25 2d2zA1 ASN 81 HB3 -0.01 -0.01 0.21 -0.04 2.79 2.94 2d2zA1 ASN 81 HD21 -0.09 0.02 -0.03 -0.04 7.03 6.89 2d2zA1 ASN 81 HD22 0.13 0.04 -0.06 -0.04 7.74 7.81 2d2zA1 SER 82 H 0.03 0.12 -0.17 -0.55 8.46 7.89 2d2zA1 SER 82 HA 0.06 -0.00 0.21 -0.75 4.49 4.00 2d2zA1 SER 82 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2d2zA1 SER 82 HB3 0.02 -0.07 -0.19 -0.04 3.93 3.65 2d2zA1 GLU 83 H 0.08 0.50 -1.01 -0.55 8.60 7.62 2d2zA1 GLU 83 HA 0.03 0.07 0.70 -0.75 4.29 4.34 2d2zA1 GLU 83 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 2d2zA1 GLU 83 HB3 0.09 0.15 0.13 -0.04 1.99 2.31 2d2zA1 GLU 83 HG2 -0.02 0.10 -0.26 -0.04 2.34 2.12 2d2zA1 GLU 83 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2d2zA1 VAL 84 H -0.01 0.13 0.18 -0.55 8.24 7.99 2d2zA1 VAL 84 HA 0.07 0.25 0.72 -0.75 4.13 4.41 2d2zA1 VAL 84 HB -0.08 0.06 0.07 -0.04 2.12 2.12 2d2zA1 VAL 84 HG13 -0.11 -0.03 0.01 -0.04 0.97 0.80 2d2zA1 VAL 84 HG23 -0.23 -0.00 -0.15 -0.04 0.95 0.53 2d2zA1 LYS 85 H 0.07 0.81 0.37 -0.55 8.42 9.11 2d2zA1 LYS 85 HA -0.12 0.12 0.82 -0.75 4.32 4.39 2d2zA1 LYS 85 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.79 2d2zA1 LYS 85 HB3 -0.17 -0.02 -0.06 -0.04 1.79 1.50 2d2zA1 LYS 85 HG2 -0.15 0.08 -0.37 -0.04 1.46 0.97 2d2zA1 LYS 85 HG3 -0.38 -0.03 -0.12 -0.04 1.46 0.88 2d2zA1 LYS 85 HD2 -0.84 -0.04 -0.06 -0.04 1.69 0.72 2d2zA1 LYS 85 HD3 -0.36 0.04 -0.00 -0.04 1.68 1.31 2d2zA1 LYS 85 HE2 -0.37 0.05 -0.10 -0.04 2.99 2.53 2d2zA1 LYS 85 HE3 -1.70 -0.01 -0.07 -0.04 2.99 1.16 2d2zA1 THR 86 H -0.08 0.20 0.14 -0.55 8.28 7.99 2d2zA1 THR 86 HA 0.04 0.22 0.99 -0.75 4.39 4.89 2d2zA1 THR 86 HB -0.11 0.04 -0.11 -0.04 4.32 4.10 2d2zA1 THR 86 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 2d2zA1 ASP 87 H 0.02 0.26 0.15 -0.55 8.40 8.28 2d2zA1 ASP 87 HA -0.03 0.06 0.46 -0.75 4.63 4.37 2d2zA1 ASP 87 HB2 -0.04 0.06 -0.12 -0.04 2.71 2.57 2d2zA1 ASP 87 HB3 -0.03 0.26 0.50 -0.04 2.70 3.39 2d2zA1 VAL 88 H -0.02 0.26 0.17 -0.55 8.24 8.11 2d2zA1 VAL 88 HA 0.04 0.09 0.28 -0.75 4.13 3.78 2d2zA1 VAL 88 HB 0.03 0.10 0.16 -0.04 2.12 2.37 2d2zA1 VAL 88 HG13 -0.07 0.01 0.01 -0.04 0.97 0.88 2d2zA1 VAL 88 HG23 0.11 0.01 0.00 -0.04 0.95 1.03 2d2zA1 ASN 89 H -0.03 0.08 -0.26 -0.55 8.53 7.78 2d2zA1 ASN 89 HA 0.01 0.09 0.46 -0.75 4.76 4.57 2d2zA1 ASN 89 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 2d2zA1 ASN 89 HB3 -0.01 0.05 0.01 -0.04 2.79 2.80 2d2zA1 ASN 89 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 2d2zA1 ASN 89 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.65 2d2zA1 LYS 90 H -0.01 0.21 -0.11 -0.55 8.42 7.95 2d2zA1 LYS 90 HA 0.00 0.04 0.50 -0.75 4.32 4.10 2d2zA1 LYS 90 HB2 -0.03 0.34 0.31 -0.04 1.87 2.45 2d2zA1 LYS 90 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 2d2zA1 LYS 90 HG2 -0.03 -0.12 0.07 -0.04 1.46 1.34 2d2zA1 LYS 90 HG3 -0.04 0.04 0.08 -0.04 1.46 1.51 2d2zA1 LYS 90 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 2d2zA1 LYS 90 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2d2zA1 LYS 90 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2d2zA1 LYS 90 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2d2zA1 ILE 91 H 0.01 0.68 -0.15 -0.55 8.25 8.24 2d2zA1 ILE 91 HA 0.03 0.02 0.22 -0.75 4.18 3.70 2d2zA1 ILE 91 HB 0.04 0.08 0.01 -0.04 1.89 1.98 2d2zA1 ILE 91 HG12 0.03 0.13 -0.82 -0.04 1.49 0.79 2d2zA1 ILE 91 HG13 0.07 -0.02 -0.31 -0.04 1.21 0.91 2d2zA1 ILE 91 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 2d2zA1 ILE 91 HD13 -0.01 -0.03 -0.52 -0.04 0.88 0.28 2d2zA1 GLU 92 H 0.03 0.68 -0.13 -0.55 8.60 8.64 2d2zA1 GLU 92 HA 0.01 -0.00 0.31 -0.75 4.29 3.86 2d2zA1 GLU 92 HB2 0.02 -0.02 0.06 -0.04 2.09 2.12 2d2zA1 GLU 92 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 2d2zA1 GLU 92 HG2 0.00 0.04 -0.34 -0.04 2.34 2.00 2d2zA1 GLU 92 HG3 -0.00 -0.05 -0.08 -0.04 2.34 2.17 2d2zA1 GLU 93 H 0.02 0.42 -0.28 -0.55 8.60 8.21 2d2zA1 GLU 93 HA -0.00 -0.02 0.36 -0.75 4.29 3.88 2d2zA1 GLU 93 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 2d2zA1 GLU 93 HB3 0.03 0.12 0.16 -0.04 1.99 2.26 2d2zA1 GLU 93 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 2d2zA1 GLU 93 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2d2zA1 PHE 94 H 0.14 0.60 -0.14 -0.55 8.34 8.38 2d2zA1 PHE 94 HA -0.10 -0.01 0.36 -0.75 4.62 4.12 2d2zA1 PHE 94 HB2 -0.10 0.01 0.08 -0.04 3.15 3.09 2d2zA1 PHE 94 HB3 -0.13 0.16 0.19 -0.04 3.06 3.24 2d2zA1 PHE 94 HD2 -0.23 -0.00 -0.06 -0.04 7.28 6.95 2d2zA1 PHE 94 HE2 -0.90 -0.01 -0.07 -0.04 7.38 6.36 2d2zA1 PHE 94 HZ -0.41 0.02 -0.06 -0.04 7.32 6.83 2d2zA1 LEU 95 H 0.03 0.71 -0.06 -0.55 8.37 8.50 2d2zA1 LEU 95 HA -0.41 -0.02 0.35 -0.75 4.35 3.52 2d2zA1 LEU 95 HB2 -0.05 0.07 0.11 -0.04 1.64 1.74 2d2zA1 LEU 95 HB3 -0.10 0.01 -0.10 -0.04 1.64 1.42 2d2zA1 LEU 95 HG 0.06 0.07 -0.04 -0.04 1.64 1.69 2d2zA1 LEU 95 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2d2zA1 LEU 95 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2d2zA1 GLU 96 H -0.08 0.59 -0.06 -0.55 8.60 8.51 2d2zA1 GLU 96 HA -0.07 0.06 0.34 -0.75 4.29 3.87 2d2zA1 GLU 96 HB2 -0.04 -0.08 0.10 -0.04 2.09 2.03 2d2zA1 GLU 96 HB3 -0.04 0.13 0.10 -0.04 1.99 2.14 2d2zA1 GLU 96 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.20 2d2zA1 GLU 96 HG3 -0.03 0.10 -0.17 -0.04 2.34 2.20 2d2zA1 GLU 97 H -0.15 0.30 -0.68 -0.55 8.60 7.52 2d2zA1 GLU 97 HA -0.08 -0.01 0.47 -0.75 4.29 3.93 2d2zA1 GLU 97 HB2 -0.18 0.23 0.26 -0.04 2.09 2.37 2d2zA1 GLU 97 HB3 -0.13 -0.09 -0.04 -0.04 1.99 1.68 2d2zA1 GLU 97 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 2d2zA1 GLU 97 HG3 -0.02 -0.10 -0.05 -0.04 2.34 2.12 2d2zA1 VAL 98 H -0.45 0.56 0.14 -0.55 8.24 7.94 2d2zA1 VAL 98 HA -0.14 0.06 0.59 -0.75 4.13 3.89 2d2zA1 VAL 98 HB -0.17 -0.05 0.05 -0.04 2.12 1.90 2d2zA1 VAL 98 HG13 -0.77 0.02 0.01 -0.04 0.97 0.19 2d2zA1 VAL 98 HG23 -0.77 0.02 -0.07 -0.04 0.95 0.09 2d2zA1 LEU 99 H -0.22 0.76 -0.08 -0.55 8.37 8.28 2d2zA1 LEU 99 HA -0.13 0.07 0.65 -0.75 4.35 4.19 2d2zA1 LEU 99 HB2 -0.23 0.18 0.10 -0.04 1.64 1.65 2d2zA1 LEU 99 HB3 -0.42 -0.02 0.10 -0.04 1.64 1.25 2d2zA1 LEU 99 HG -0.87 0.02 -0.03 -0.04 1.64 0.72 2d2zA1 LEU 99 HD13 -0.07 0.01 -0.19 -0.04 0.93 0.64 2d2zA1 LEU 99 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.61 2d2zA1 CYS 100 H 0.11 0.31 -0.26 -0.55 8.50 8.12 2d2zA1 CYS 100 HA 0.07 0.16 0.66 -0.75 4.58 4.71 2d2zA1 CYS 100 HB2 0.02 -0.08 0.12 -0.04 2.97 2.99 2d2zA1 CYS 100 HB3 -0.01 0.17 -0.12 -0.04 2.97 2.97 2d2zA1 PRO 101 HA 0.02 0.12 0.37 -0.51 4.44 4.44 2d2zA1 PRO 101 HB2 0.01 -0.04 0.03 -0.04 2.28 2.25 2d2zA1 PRO 101 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2d2zA1 PRO 101 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 2d2zA1 PRO 101 HG3 0.03 0.16 0.17 -0.04 2.03 2.36 2d2zA1 PRO 101 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2d2zA1 PRO 101 HD3 0.04 0.12 0.12 -0.04 3.65 3.89 2d2zA1 PRO 102 HA -0.01 0.06 0.35 -0.51 4.44 4.33 2d2zA1 PRO 102 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 2d2zA1 PRO 102 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 2d2zA1 PRO 102 HG2 -0.03 0.04 0.04 -0.04 2.03 2.05 2d2zA1 PRO 102 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.05 2d2zA1 PRO 102 HD2 0.00 0.13 0.35 -0.04 3.68 4.12 2d2zA1 PRO 102 HD3 0.00 0.06 0.21 -0.04 3.65 3.88 2d2zA1 LYS 103 H -0.05 0.22 0.02 -0.55 8.42 8.05 2d2zA1 LYS 103 HA -0.20 0.03 0.49 -0.75 4.32 3.89 2d2zA1 LYS 103 HB2 -0.16 -0.07 0.11 -0.04 1.87 1.71 2d2zA1 LYS 103 HB3 -0.31 0.11 0.12 -0.04 1.79 1.67 2d2zA1 LYS 103 HG2 -1.35 0.05 -0.13 -0.04 1.46 -0.01 2d2zA1 LYS 103 HG3 -0.39 -0.04 0.06 -0.04 1.46 1.05 2d2zA1 LYS 103 HD2 -0.11 -0.06 0.02 -0.04 1.69 1.50 2d2zA1 LYS 103 HD3 -0.08 0.03 0.01 -0.04 1.68 1.59 2d2zA1 LYS 103 HE2 -0.09 0.06 -0.00 -0.04 2.99 2.91 2d2zA1 LYS 103 HE3 -0.14 -0.04 0.01 -0.04 2.99 2.79 2d2zA1 TYR 104 H 0.04 0.43 -0.20 -0.55 8.29 8.01 2d2zA1 TYR 104 HA 0.02 0.22 0.81 -0.75 4.56 4.86 2d2zA1 TYR 104 HB2 0.01 0.04 -0.56 -0.04 3.06 2.50 2d2zA1 TYR 104 HB3 0.02 0.06 0.00 -0.04 2.98 3.02 2d2zA1 TYR 104 HD2 0.02 0.20 -0.03 -0.04 7.15 7.31 2d2zA1 TYR 104 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 2d2zA1 LEU 105 H 0.16 0.24 0.10 -0.55 8.37 8.33 2d2zA1 LEU 105 HA 0.05 0.08 0.82 -0.75 4.35 4.55 2d2zA1 LEU 105 HB2 0.07 0.05 0.08 -0.04 1.64 1.79 2d2zA1 LEU 105 HB3 0.04 0.05 -0.01 -0.04 1.64 1.68 2d2zA1 LEU 105 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 2d2zA1 LEU 105 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 2d2zA1 LEU 105 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2d2zA1 LYS 106 H 0.03 0.07 0.16 -0.55 8.42 8.12 2d2zA1 LYS 106 HA 0.01 0.15 0.51 -0.75 4.32 4.23 2d2zA1 LYS 106 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.88 2d2zA1 LYS 106 HB3 0.01 0.05 0.17 -0.04 1.79 1.97 2d2zA1 LYS 106 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 2d2zA1 LYS 106 HG3 0.00 0.03 -0.21 -0.04 1.46 1.24 2d2zA1 LYS 106 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 2d2zA1 LYS 106 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2d2zA1 LYS 106 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2d2zA1 LYS 106 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2d2zA1 LEU 107 H -0.01 0.10 0.22 -0.55 8.37 8.15 2d2zA1 LEU 107 HA -0.00 0.29 0.87 -0.75 4.35 4.76 2d2zA1 LEU 107 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 2d2zA1 LEU 107 HB3 -0.02 -0.22 0.07 -0.04 1.64 1.42 2d2zA1 LEU 107 HG 0.01 0.25 -0.14 -0.04 1.64 1.72 2d2zA1 LEU 107 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 2d2zA1 LEU 107 HD23 0.00 0.04 -0.14 -0.04 0.89 0.75 2d2zA1 SER 108 H -0.01 0.07 0.04 -0.55 8.46 8.01 2d2zA1 SER 108 HA -0.01 -0.03 0.44 -0.75 4.49 4.13 2d2zA1 SER 108 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 2d2zA1 SER 108 HB3 -0.01 0.11 -0.03 -0.04 3.93 3.95 2d2zA1 PRO 109 HA -0.00 0.08 0.42 -0.51 4.44 4.43 2d2zA1 PRO 109 HB2 0.03 0.07 -0.06 -0.04 2.28 2.28 2d2zA1 PRO 109 HB3 0.03 -0.07 0.08 -0.04 2.02 2.01 2d2zA1 PRO 109 HG2 0.00 0.08 -0.05 -0.04 2.03 2.02 2d2zA1 PRO 109 HG3 0.01 0.00 -0.04 -0.04 2.03 1.96 2d2zA1 PRO 109 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2d2zA1 PRO 109 HD3 -0.00 -0.08 0.22 -0.04 3.65 3.75 2d2zA1 LYS 110 H -0.07 0.12 0.16 -0.55 8.42 8.07 2d2zA1 LYS 110 HA -0.13 0.17 0.53 -0.75 4.32 4.14 2d2zA1 LYS 110 HB2 -0.50 0.01 0.11 -0.04 1.87 1.45 2d2zA1 LYS 110 HB3 -0.33 0.00 0.07 -0.04 1.79 1.49 2d2zA1 LYS 110 HG2 -0.08 0.05 -0.00 -0.04 1.46 1.39 2d2zA1 LYS 110 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.38 2d2zA1 LYS 110 HD2 -0.05 0.03 0.04 -0.04 1.69 1.67 2d2zA1 LYS 110 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 2d2zA1 LYS 110 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2d2zA1 LYS 110 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2d2zA1 HIS 111 H -0.06 0.04 -0.02 -0.55 8.41 7.83 2d2zA1 HIS 111 HA 0.03 0.27 0.85 -0.75 4.63 5.03 2d2zA1 HIS 111 HB2 0.09 -0.05 0.17 -0.04 3.26 3.44 2d2zA1 HIS 111 HB3 0.07 -0.01 0.08 -0.04 3.20 3.30 2d2zA1 HIS 111 HD2 0.03 0.03 -0.00 -0.04 6.97 6.98 2d2zA1 HIS 111 HE1 0.01 0.06 0.00 -0.04 7.75 7.78 2d2zA1 PRO 112 HA 0.01 0.10 0.37 -0.51 4.44 4.41 2d2zA1 PRO 112 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 2d2zA1 PRO 112 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2d2zA1 PRO 112 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 2d2zA1 PRO 112 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 2d2zA1 PRO 112 HD2 0.09 0.10 0.28 -0.04 3.68 4.11 2d2zA1 PRO 112 HD3 0.02 0.30 0.14 -0.04 3.65 4.07 2d2zA1 GLU 113 H 0.07 0.16 -0.35 -0.55 8.60 7.94 2d2zA1 GLU 113 HA -0.08 0.07 0.42 -0.75 4.29 3.94 2d2zA1 GLU 113 HB2 -0.14 0.04 0.02 -0.04 2.09 1.97 2d2zA1 GLU 113 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2d2zA1 GLU 113 HG2 0.19 -0.01 -0.07 -0.04 2.34 2.41 2d2zA1 GLU 113 HG3 0.20 0.12 -0.02 -0.04 2.34 2.59 2d2zA1 SER 114 H 0.07 0.51 -0.33 -0.55 8.46 8.17 2d2zA1 SER 114 HA -0.12 0.11 0.38 -0.75 4.49 4.11 2d2zA1 SER 114 HB2 0.08 0.11 0.03 -0.04 3.95 4.13 2d2zA1 SER 114 HB3 0.09 -0.14 -0.06 -0.04 3.93 3.78 2d2zA1 ASN 115 H -0.04 0.40 -0.49 -0.55 8.53 7.84 2d2zA1 ASN 115 HA -0.04 0.06 0.56 -0.75 4.76 4.59 2d2zA1 ASN 115 HB2 -0.03 0.27 0.13 -0.04 2.88 3.21 2d2zA1 ASN 115 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 2d2zA1 ASN 115 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 2d2zA1 ASN 115 HD22 -0.01 0.08 0.11 -0.04 7.74 7.88 2d2zA1 THR 116 H -0.13 0.23 -0.16 -0.55 8.28 7.67 2d2zA1 THR 116 HA -0.06 0.20 0.87 -0.75 4.39 4.64 2d2zA1 THR 116 HB -0.07 -0.08 0.09 -0.04 4.32 4.22 2d2zA1 THR 116 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.08 2d2zA1 ALA 117 H -0.28 0.29 -0.22 -0.55 8.40 7.64 2d2zA1 ALA 117 HA -0.26 -0.04 0.41 -0.75 4.34 3.70 2d2zA1 ALA 117 HB3 -0.53 0.05 0.08 -0.04 1.41 0.97 2d2zA1 GLY 118 H -0.09 0.12 0.22 -0.55 8.43 8.15 2d2zA1 GLY 118 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.84 2d2zA1 GLY 118 HA3 -0.04 0.11 0.40 -0.51 4.01 3.97 2d2zA1 MET 119 H -0.04 0.57 -0.28 -0.55 8.47 8.17 2d2zA1 MET 119 HA 0.01 0.11 0.37 -0.75 4.52 4.26 2d2zA1 MET 119 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 2d2zA1 MET 119 HB3 -0.03 0.14 0.05 -0.04 2.03 2.15 2d2zA1 MET 119 HG2 -0.03 0.22 0.13 -0.04 2.63 2.91 2d2zA1 MET 119 HG3 0.00 -0.07 -0.21 -0.04 2.56 2.25 2d2zA1 MET 119 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2d2zA1 ASP 120 H 0.01 0.07 -0.32 -0.55 8.40 7.61 2d2zA1 ASP 120 HA 0.06 0.19 0.74 -0.75 4.63 4.86 2d2zA1 ASP 120 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 2d2zA1 ASP 120 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 2d2zA1 ILE 121 H 0.05 0.46 -0.33 -0.55 8.25 7.88 2d2zA1 ILE 121 HA 0.04 0.09 0.47 -0.75 4.18 4.03 2d2zA1 ILE 121 HB 0.06 0.13 0.14 -0.04 1.89 2.18 2d2zA1 ILE 121 HG12 0.01 -0.05 -0.18 -0.04 1.49 1.23 2d2zA1 ILE 121 HG13 0.01 -0.12 -0.02 -0.04 1.21 1.04 2d2zA1 ILE 121 HG23 0.02 0.00 -0.16 -0.04 0.93 0.76 2d2zA1 ILE 121 HD13 -0.01 0.03 0.00 -0.04 0.88 0.87 2d2zA1 PHE 122 H 0.23 0.25 -0.04 -0.55 8.34 8.23 2d2zA1 PHE 122 HA 0.13 0.07 0.29 -0.75 4.62 4.35 2d2zA1 PHE 122 HB2 0.03 0.04 0.11 -0.04 3.15 3.29 2d2zA1 PHE 122 HB3 0.09 0.04 0.02 -0.04 3.06 3.17 2d2zA1 PHE 122 HD2 0.04 0.01 -0.07 -0.04 7.28 7.23 2d2zA1 PHE 122 HE2 0.08 0.02 0.01 -0.04 7.38 7.45 2d2zA1 PHE 122 HZ 0.28 0.03 -0.02 -0.04 7.32 7.57 2d2zA1 ALA 123 H 0.20 0.14 -0.39 -0.55 8.40 7.81 2d2zA1 ALA 123 HA 0.11 0.08 0.45 -0.75 4.34 4.22 2d2zA1 ALA 123 HB3 0.10 0.04 0.04 -0.04 1.41 1.54 2d2zA1 LYS 124 H 0.06 0.40 -0.18 -0.55 8.42 8.14 2d2zA1 LYS 124 HA 0.00 0.05 0.53 -0.75 4.32 4.14 2d2zA1 LYS 124 HB2 0.01 0.19 0.17 -0.04 1.87 2.20 2d2zA1 LYS 124 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 2d2zA1 LYS 124 HG2 -0.04 0.03 -0.45 -0.04 1.46 0.96 2d2zA1 LYS 124 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 2d2zA1 LYS 124 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 2d2zA1 LYS 124 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2d2zA1 LYS 124 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 2d2zA1 LYS 124 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2d2zA1 PHE 125 H 0.12 0.59 -0.09 -0.55 8.34 8.40 2d2zA1 PHE 125 HA -0.03 0.03 0.45 -0.75 4.62 4.32 2d2zA1 PHE 125 HB2 -0.13 -0.05 0.04 -0.04 3.15 2.97 2d2zA1 PHE 125 HB3 -0.22 0.10 0.11 -0.04 3.06 3.02 2d2zA1 PHE 125 HD2 -0.49 0.08 -0.00 -0.04 7.28 6.83 2d2zA1 PHE 125 HE2 -0.33 -0.03 -0.10 -0.04 7.38 6.88 2d2zA1 PHE 125 HZ -0.69 0.02 -0.13 -0.04 7.32 6.48 2d2zA1 SER 126 H -0.16 0.40 -0.24 -0.55 8.46 7.92 2d2zA1 SER 126 HA -0.69 0.06 0.40 -0.75 4.49 3.51 2d2zA1 SER 126 HB2 -0.08 0.07 0.12 -0.04 3.95 4.03 2d2zA1 SER 126 HB3 -0.10 -0.01 0.01 -0.04 3.93 3.79 2d2zA1 ALA 127 H -0.10 0.36 -0.22 -0.55 8.40 7.89 2d2zA1 ALA 127 HA -0.07 0.06 0.43 -0.75 4.34 4.00 2d2zA1 ALA 127 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 2d2zA1 TYR 128 H -0.02 0.46 -0.21 -0.55 8.29 7.97 2d2zA1 TYR 128 HA -0.11 -0.03 0.40 -0.75 4.56 4.07 2d2zA1 TYR 128 HB2 -0.13 -0.03 0.02 -0.04 3.06 2.89 2d2zA1 TYR 128 HB3 -0.20 0.07 0.18 -0.04 2.98 2.98 2d2zA1 TYR 128 HD2 -0.14 -0.03 -0.02 -0.04 7.15 6.92 2d2zA1 TYR 128 HE2 -0.17 -0.03 -0.03 -0.04 6.85 6.58 2d2zA1 ILE 129 H -0.38 0.42 -0.28 -0.55 8.25 7.46 2d2zA1 ILE 129 HA -0.46 0.12 0.50 -0.75 4.18 3.58 2d2zA1 ILE 129 HB -0.79 0.12 0.13 -0.04 1.89 1.31 2d2zA1 ILE 129 HG12 -0.44 -0.03 -0.05 -0.04 1.49 0.92 2d2zA1 ILE 129 HG13 -0.55 -0.10 -0.11 -0.04 1.21 0.42 2d2zA1 ILE 129 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.43 2d2zA1 ILE 129 HD13 -0.14 0.01 -0.11 -0.04 0.88 0.59 2d2zA1 LYS 130 H -0.21 0.34 -0.16 -0.55 8.42 7.84 2d2zA1 LYS 130 HA -0.14 0.23 0.75 -0.75 4.32 4.41 2d2zA1 LYS 130 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.80 2d2zA1 LYS 130 HB3 -0.08 -0.07 0.11 -0.04 1.79 1.71 2d2zA1 LYS 130 HG2 -0.10 0.10 -0.06 -0.04 1.46 1.36 2d2zA1 LYS 130 HG3 -0.16 0.10 0.04 -0.04 1.46 1.41 2d2zA1 LYS 130 HD2 -0.06 -0.06 -0.06 -0.04 1.69 1.47 2d2zA1 LYS 130 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.57 2d2zA1 LYS 130 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2d2zA1 LYS 130 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 2d2zA1 ASN 131 H -0.12 0.23 -0.30 -0.55 8.53 7.80 2d2zA1 ASN 131 HA -0.05 -0.06 0.46 -0.75 4.76 4.36 2d2zA1 ASN 131 HB2 -0.03 0.02 0.10 -0.04 2.88 2.92 2d2zA1 ASN 131 HB3 -0.06 0.19 0.06 -0.04 2.79 2.94 2d2zA1 ASN 131 HD21 0.01 0.17 -0.09 -0.04 7.03 7.07 2d2zA1 ASN 131 HD22 -0.00 0.10 -0.14 -0.04 7.74 7.66 2d2zA1 SER 132 H -0.03 -0.10 0.23 -0.55 8.46 8.02 2d2zA1 SER 132 HA -0.04 0.45 0.85 -0.75 4.49 5.00 2d2zA1 SER 132 HB2 -0.02 -0.01 0.21 -0.04 3.95 4.09 2d2zA1 SER 132 HB3 -0.03 0.12 -0.03 -0.04 3.93 3.94 2d2zA1 ARG 133 H -0.02 -0.04 0.14 -0.55 8.46 7.99 2d2zA1 ARG 133 HA -0.00 0.33 0.72 -0.75 4.34 4.63 2d2zA1 ARG 133 HB2 -0.00 -0.04 0.19 -0.04 1.90 2.01 2d2zA1 ARG 133 HB3 0.00 -0.08 0.05 -0.04 1.80 1.73 2d2zA1 ARG 133 HG2 -0.00 0.11 0.06 -0.04 1.67 1.79 2d2zA1 ARG 133 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2d2zA1 ARG 133 HD2 -0.00 0.05 0.03 -0.04 3.22 3.25 2d2zA1 ARG 133 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 2d2zA1 PRO 134 HA 0.02 0.11 0.37 -0.51 4.44 4.43 2d2zA1 PRO 134 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2d2zA1 PRO 134 HB3 0.01 0.06 0.01 -0.04 2.02 2.07 2d2zA1 PRO 134 HG2 0.01 -0.03 -0.25 -0.04 2.03 1.72 2d2zA1 PRO 134 HG3 0.01 0.07 -0.31 -0.04 2.03 1.76 2d2zA1 PRO 134 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 2d2zA1 PRO 134 HD3 -0.00 0.63 0.28 -0.04 3.65 4.51 2d2zA1 GLU 135 H 0.01 0.17 -0.16 -0.55 8.60 8.08 2d2zA1 GLU 135 HA 0.02 0.11 0.43 -0.75 4.29 4.09 2d2zA1 GLU 135 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2d2zA1 GLU 135 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2d2zA1 GLU 135 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.17 2d2zA1 GLU 135 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 2d2zA1 ALA 136 H 0.01 0.36 -0.47 -0.55 8.40 7.76 2d2zA1 ALA 136 HA 0.02 0.13 0.78 -0.75 4.34 4.51 2d2zA1 ALA 136 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2d2zA1 ASN 137 H 0.03 0.34 -0.11 -0.55 8.53 8.25 2d2zA1 ASN 137 HA 0.11 0.08 0.38 -0.75 4.76 4.58 2d2zA1 ASN 137 HB2 0.04 0.08 0.06 -0.04 2.88 3.02 2d2zA1 ASN 137 HB3 0.06 0.13 0.16 -0.04 2.79 3.09 2d2zA1 ASN 137 HD21 0.19 0.03 -0.00 -0.04 7.03 7.20 2d2zA1 ASN 137 HD22 0.02 0.12 0.01 -0.04 7.74 7.84 2d2zA1 GLU 138 H 0.05 0.23 -0.21 -0.55 8.60 8.12 2d2zA1 GLU 138 HA 0.05 0.08 0.39 -0.75 4.29 4.05 2d2zA1 GLU 138 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 2d2zA1 GLU 138 HB3 0.02 0.00 0.04 -0.04 1.99 2.02 2d2zA1 GLU 138 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 2d2zA1 GLU 138 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 2d2zA1 ALA 139 H 0.02 0.21 -0.17 -0.55 8.40 7.91 2d2zA1 ALA 139 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2d2zA1 ALA 139 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2d2zA1 LEU 140 H 0.03 0.44 -0.22 -0.55 8.37 8.07 2d2zA1 LEU 140 HA -0.02 0.01 0.50 -0.75 4.35 4.08 2d2zA1 LEU 140 HB2 0.16 0.15 0.15 -0.04 1.64 2.07 2d2zA1 LEU 140 HB3 0.11 -0.04 0.02 -0.04 1.64 1.69 2d2zA1 LEU 140 HG 0.03 0.16 0.02 -0.04 1.64 1.81 2d2zA1 LEU 140 HD13 0.04 0.00 -0.16 -0.04 0.93 0.77 2d2zA1 LEU 140 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 2d2zA1 GLU 141 H -0.06 0.66 -0.03 -0.55 8.60 8.62 2d2zA1 GLU 141 HA -0.88 0.03 0.45 -0.75 4.29 3.14 2d2zA1 GLU 141 HB2 -0.11 0.09 0.12 -0.04 2.09 2.16 2d2zA1 GLU 141 HB3 -0.04 0.08 0.14 -0.04 1.99 2.13 2d2zA1 GLU 141 HG2 0.04 -0.07 -0.12 -0.04 2.34 2.15 2d2zA1 GLU 141 HG3 -0.25 -0.03 0.05 -0.04 2.34 2.07 2d2zA1 ARG 142 H -0.06 0.51 -0.18 -0.55 8.46 8.18 2d2zA1 ARG 142 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2d2zA1 ARG 142 HB2 -0.02 0.13 0.19 -0.04 1.90 2.16 2d2zA1 ARG 142 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.68 2d2zA1 ARG 142 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2d2zA1 ARG 142 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 2d2zA1 ARG 142 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2d2zA1 ARG 142 HD3 0.01 0.03 -0.16 -0.04 3.22 3.06 2d2zA1 GLY 143 H -0.07 0.47 -0.26 -0.55 8.43 8.02 2d2zA1 GLY 143 HA2 -0.03 -0.00 0.45 -0.51 4.01 3.92 2d2zA1 GLY 143 HA3 -0.04 0.08 0.34 -0.51 4.01 3.87 2d2zA1 LEU 144 H -0.19 0.59 -0.15 -0.55 8.37 8.08 2d2zA1 LEU 144 HA -0.08 -0.02 0.42 -0.75 4.35 3.91 2d2zA1 LEU 144 HB2 -0.34 0.08 0.03 -0.04 1.64 1.37 2d2zA1 LEU 144 HB3 -0.47 0.16 0.19 -0.04 1.64 1.48 2d2zA1 LEU 144 HG -0.19 -0.04 -0.27 -0.04 1.64 1.10 2d2zA1 LEU 144 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 2d2zA1 LEU 144 HD23 -0.79 0.01 -0.07 -0.04 0.89 0.01 2d2zA1 LEU 145 H -0.07 0.70 -0.03 -0.55 8.37 8.43 2d2zA1 LEU 145 HA 0.10 -0.03 0.37 -0.75 4.35 4.04 2d2zA1 LEU 145 HB2 0.03 0.13 0.15 -0.04 1.64 1.90 2d2zA1 LEU 145 HB3 0.06 -0.07 0.02 -0.04 1.64 1.62 2d2zA1 LEU 145 HG 0.17 0.17 0.10 -0.04 1.64 2.04 2d2zA1 LEU 145 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2d2zA1 LEU 145 HD23 0.23 -0.02 0.06 -0.04 0.89 1.11 2d2zA1 LYS 146 H -0.01 0.48 -0.48 -0.55 8.42 7.86 2d2zA1 LYS 146 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 2d2zA1 LYS 146 HB2 -0.00 0.10 0.14 -0.04 1.87 2.07 2d2zA1 LYS 146 HB3 -0.01 0.25 0.19 -0.04 1.79 2.18 2d2zA1 LYS 146 HG2 -0.00 -0.05 -0.16 -0.04 1.46 1.21 2d2zA1 LYS 146 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 2d2zA1 LYS 146 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2d2zA1 LYS 146 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2d2zA1 LYS 146 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2d2zA1 LYS 146 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2d2zA1 THR 147 H -0.01 0.52 -0.08 -0.55 8.28 8.16 2d2zA1 THR 147 HA -0.00 0.00 0.46 -0.75 4.39 4.09 2d2zA1 THR 147 HB 0.00 -0.21 -0.10 -0.04 4.32 3.98 2d2zA1 THR 147 HG23 -0.00 0.12 -0.00 -0.04 1.22 1.29 2d2zA1 LEU 148 H 0.01 0.58 -0.11 -0.55 8.37 8.31 2d2zA1 LEU 148 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 2d2zA1 LEU 148 HB2 0.06 0.13 0.13 -0.04 1.64 1.92 2d2zA1 LEU 148 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 2d2zA1 LEU 148 HG 0.02 0.02 -0.00 -0.04 1.64 1.64 2d2zA1 LEU 148 HD13 0.18 -0.00 -0.12 -0.04 0.93 0.95 2d2zA1 LEU 148 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2d2zA1 GLN 149 H 0.01 0.54 -0.29 -0.55 8.47 8.18 2d2zA1 GLN 149 HA 0.01 -0.02 0.40 -0.75 4.36 3.99 2d2zA1 GLN 149 HB2 0.02 0.08 0.13 -0.04 2.15 2.34 2d2zA1 GLN 149 HB3 0.01 0.19 0.21 -0.04 2.02 2.38 2d2zA1 GLN 149 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.36 2d2zA1 GLN 149 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.17 2d2zA1 GLN 149 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2d2zA1 GLN 149 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 2d2zA1 LYS 150 H -0.00 0.46 -0.09 -0.55 8.42 8.24 2d2zA1 LYS 150 HA 0.00 0.06 0.44 -0.75 4.32 4.06 2d2zA1 LYS 150 HB2 -0.01 0.07 0.20 -0.04 1.87 2.09 2d2zA1 LYS 150 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 2d2zA1 LYS 150 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 2d2zA1 LYS 150 HG3 -0.00 0.11 0.12 -0.04 1.46 1.65 2d2zA1 LYS 150 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2d2zA1 LYS 150 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2d2zA1 LYS 150 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.90 2d2zA1 LYS 150 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2d2zA1 LEU 151 H -0.02 0.47 -0.10 -0.55 8.37 8.17 2d2zA1 LEU 151 HA -0.01 -0.02 0.40 -0.75 4.35 3.97 2d2zA1 LEU 151 HB2 -0.04 -0.09 0.10 -0.04 1.64 1.57 2d2zA1 LEU 151 HB3 -0.03 0.14 0.18 -0.04 1.64 1.88 2d2zA1 LEU 151 HG -0.08 0.00 -0.42 -0.04 1.64 1.10 2d2zA1 LEU 151 HD13 -0.10 0.00 -0.12 -0.04 0.93 0.66 2d2zA1 LEU 151 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 2d2zA1 ASP 152 H -0.03 0.64 -0.15 -0.55 8.40 8.32 2d2zA1 ASP 152 HA -0.08 -0.08 0.35 -0.75 4.63 4.07 2d2zA1 ASP 152 HB2 -0.03 0.10 0.16 -0.04 2.71 2.89 2d2zA1 ASP 152 HB3 -0.03 0.21 0.17 -0.04 2.70 3.01 2d2zA1 GLU 153 H -0.03 0.54 -0.20 -0.55 8.60 8.37 2d2zA1 GLU 153 HA -0.11 0.00 0.46 -0.75 4.29 3.89 2d2zA1 GLU 153 HB2 0.00 0.10 0.15 -0.04 2.09 2.31 2d2zA1 GLU 153 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.97 2d2zA1 GLU 153 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 2d2zA1 GLU 153 HG3 -0.01 0.26 0.10 -0.04 2.34 2.64 2d2zA1 TYR 154 H 0.06 0.37 -0.27 -0.55 8.29 7.90 2d2zA1 TYR 154 HA -0.08 0.05 0.51 -0.75 4.56 4.28 2d2zA1 TYR 154 HB2 -0.08 -0.06 0.12 -0.04 3.06 3.00 2d2zA1 TYR 154 HB3 -0.12 0.10 0.17 -0.04 2.98 3.09 2d2zA1 TYR 154 HD2 -0.10 -0.01 -0.04 -0.04 7.15 6.95 2d2zA1 TYR 154 HE2 -0.07 -0.04 -0.03 -0.04 6.85 6.67 2d2zA1 LEU 155 H -0.08 0.39 -0.15 -0.55 8.37 7.98 2d2zA1 LEU 155 HA -0.29 0.10 0.35 -0.75 4.35 3.76 2d2zA1 LEU 155 HB2 -0.15 -0.01 0.06 -0.04 1.64 1.50 2d2zA1 LEU 155 HB3 -0.17 0.03 -0.08 -0.04 1.64 1.38 2d2zA1 LEU 155 HG -0.15 0.05 -0.08 -0.04 1.64 1.42 2d2zA1 LEU 155 HD13 -0.21 -0.01 -0.31 -0.04 0.93 0.35 2d2zA1 LEU 155 HD23 -0.42 0.01 -0.19 -0.04 0.89 0.25 2d2zA1 ASN 156 H -0.23 0.22 -0.27 -0.55 8.53 7.71 2d2zA1 ASN 156 HA -0.28 0.19 0.71 -0.75 4.76 4.63 2d2zA1 ASN 156 HB2 -0.45 0.03 0.10 -0.04 2.88 2.52 2d2zA1 ASN 156 HB3 -0.98 -0.04 0.05 -0.04 2.79 1.79 2d2zA1 ASN 156 HD21 -0.42 -0.24 0.00 -0.04 7.03 6.33 2d2zA1 ASN 156 HD22 -0.56 0.03 -0.04 -0.04 7.74 7.13 2d2zA1 SER 157 H -0.20 0.28 -0.24 -0.55 8.46 7.76 2d2zA1 SER 157 HA -0.05 0.09 0.63 -0.75 4.49 4.40 2d2zA1 SER 157 HB2 -0.07 0.01 0.18 -0.04 3.95 4.03 2d2zA1 SER 157 HB3 -0.16 0.03 0.21 -0.04 3.93 3.97 2d2zA1 PRO 158 HA -0.10 -0.03 0.35 -0.51 4.44 4.14 2d2zA1 PRO 158 HB2 -0.04 -0.02 0.11 -0.04 2.28 2.28 2d2zA1 PRO 158 HB3 -0.04 -0.01 -0.44 -0.04 2.02 1.49 2d2zA1 PRO 158 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 2d2zA1 PRO 158 HG3 -0.01 -0.01 -0.22 -0.04 2.03 1.75 2d2zA1 PRO 158 HD2 -0.02 0.01 0.26 -0.04 3.68 3.88 2d2zA1 PRO 158 HD3 0.00 0.33 0.44 -0.04 3.65 4.38 2d2zA1 LEU 159 H -0.11 0.07 0.16 -0.55 8.37 7.94 2d2zA1 LEU 159 HA -0.22 0.18 0.80 -0.75 4.35 4.36 2d2zA1 LEU 159 HB2 -0.14 -0.05 0.11 -0.04 1.64 1.52 2d2zA1 LEU 159 HB3 -0.30 -0.05 -0.02 -0.04 1.64 1.23 2d2zA1 LEU 159 HG -0.47 -0.09 0.04 -0.04 1.64 1.08 2d2zA1 LEU 159 HD13 -0.38 0.04 -0.15 -0.04 0.93 0.40 2d2zA1 LEU 159 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2d2zA1 PRO 160 HA -0.02 0.12 0.21 -0.51 4.44 4.24 2d2zA1 PRO 160 HB2 0.05 0.01 0.08 -0.04 2.28 2.37 2d2zA1 PRO 160 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2d2zA1 PRO 160 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 2d2zA1 PRO 160 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2d2zA1 PRO 160 HD2 -0.36 0.05 0.16 -0.04 3.68 3.49 2d2zA1 PRO 160 HD3 -0.17 0.24 0.23 -0.04 3.65 3.91 2d2zA1 LYS 172 HA -0.08 -0.07 0.16 -0.75 4.32 3.58 2d2zA1 LYS 172 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.85 2d2zA1 LYS 172 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 2d2zA1 LYS 172 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 2d2zA1 LYS 172 HG3 0.03 0.05 -0.25 -0.04 1.46 1.24 2d2zA1 LYS 172 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2d2zA1 LYS 172 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2d2zA1 LYS 172 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 2d2zA1 LYS 172 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.93 2d2zA1 PHE 173 H 0.08 0.04 0.08 -0.55 8.34 7.99 2d2zA1 PHE 173 HA -0.03 0.31 0.90 -0.75 4.62 5.04 2d2zA1 PHE 173 HB2 -0.01 -0.10 0.14 -0.04 3.15 3.14 2d2zA1 PHE 173 HB3 -0.02 0.12 -0.02 -0.04 3.06 3.10 2d2zA1 PHE 173 HD2 -0.01 0.11 -0.12 -0.04 7.28 7.22 2d2zA1 PHE 173 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2d2zA1 PHE 173 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 2d2zA1 SER 174 H 0.02 0.72 0.22 -0.55 8.46 8.87 2d2zA1 SER 174 HA -0.00 -0.08 0.31 -0.75 4.49 3.95 2d2zA1 SER 174 HB2 -0.08 -0.04 -0.26 -0.04 3.95 3.54 2d2zA1 SER 174 HB3 -0.12 0.20 -0.16 -0.04 3.93 3.81 2d2zA1 THR 175 H -0.02 0.03 0.16 -0.55 8.28 7.90 2d2zA1 THR 175 HA -0.01 0.28 0.92 -0.75 4.39 4.82 2d2zA1 THR 175 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 2d2zA1 THR 175 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 2d2zA1 ARG 176 H -0.06 0.02 -0.13 -0.55 8.46 7.75 2d2zA1 ARG 176 HA -0.05 -0.03 0.31 -0.75 4.34 3.81 2d2zA1 ARG 176 HB2 -0.03 -0.15 -0.14 -0.04 1.90 1.53 2d2zA1 ARG 176 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 2d2zA1 ARG 176 HG2 -0.10 0.05 -0.12 -0.04 1.67 1.46 2d2zA1 ARG 176 HG3 -0.09 0.11 -0.33 -0.04 1.67 1.32 2d2zA1 ARG 176 HD2 -0.03 -0.22 -0.12 -0.04 3.22 2.80 2d2zA1 ARG 176 HD3 -0.10 -0.08 -0.07 -0.04 3.22 2.93 2d2zA1 LYS 177 H -0.14 -0.01 0.08 -0.55 8.42 7.80 2d2zA1 LYS 177 HA -0.30 0.24 0.65 -0.75 4.32 4.16 2d2zA1 LYS 177 HB2 -0.57 -0.02 0.09 -0.04 1.87 1.33 2d2zA1 LYS 177 HB3 -1.10 -0.02 0.03 -0.04 1.79 0.66 2d2zA1 LYS 177 HG2 -0.21 0.07 -0.02 -0.04 1.46 1.26 2d2zA1 LYS 177 HG3 -0.15 -0.05 0.03 -0.04 1.46 1.25 2d2zA1 LYS 177 HD2 -0.17 -0.00 0.01 -0.04 1.69 1.49 2d2zA1 LYS 177 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 2d2zA1 LYS 177 HE2 -0.02 -0.06 0.08 -0.04 2.99 2.95 2d2zA1 LYS 177 HE3 -0.03 0.07 0.07 -0.04 2.99 3.06 2d2zA1 PHE 178 H -0.03 0.29 0.01 -0.55 8.34 8.05 2d2zA1 PHE 178 HA 0.30 0.26 0.90 -0.75 4.62 5.32 2d2zA1 PHE 178 HB2 0.05 0.11 -0.12 -0.04 3.15 3.15 2d2zA1 PHE 178 HB3 0.15 -0.23 0.11 -0.04 3.06 3.04 2d2zA1 PHE 178 HD2 0.02 -0.02 -0.36 -0.04 7.28 6.88 2d2zA1 PHE 178 HE2 -0.11 0.06 -0.15 -0.04 7.38 7.14 2d2zA1 PHE 178 HZ -0.07 0.05 -0.13 -0.04 7.32 7.13 2d2zA1 LEU 179 H 0.24 0.07 0.10 -0.55 8.37 8.24 2d2zA1 LEU 179 HA -0.05 0.18 0.31 -0.75 4.35 4.03 2d2zA1 LEU 179 HB2 0.08 -0.17 0.10 -0.04 1.64 1.61 2d2zA1 LEU 179 HB3 0.12 0.05 0.02 -0.04 1.64 1.79 2d2zA1 LEU 179 HG -0.16 -0.06 0.03 -0.04 1.64 1.41 2d2zA1 LEU 179 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2d2zA1 LEU 179 HD23 -0.22 0.02 -0.04 -0.04 0.89 0.61 2d2zA1 ASP 180 H 0.14 0.04 -0.11 -0.55 8.40 7.92 2d2zA1 ASP 180 HA 0.18 0.24 0.82 -0.75 4.63 5.11 2d2zA1 ASP 180 HB2 0.10 -0.08 0.06 -0.04 2.71 2.75 2d2zA1 ASP 180 HB3 0.09 0.12 -0.00 -0.04 2.70 2.86 2d2zA1 GLY 181 H 0.11 0.36 -0.20 -0.55 8.43 8.15 2d2zA1 GLY 181 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 2d2zA1 GLY 181 HA3 0.08 0.11 0.60 -0.51 4.01 4.30 2d2zA1 ASN 182 H 0.07 0.22 0.12 -0.55 8.53 8.39 2d2zA1 ASN 182 HA 0.09 0.01 0.74 -0.75 4.76 4.84 2d2zA1 ASN 182 HB2 0.05 0.04 0.13 -0.04 2.88 3.06 2d2zA1 ASN 182 HB3 0.05 0.07 0.20 -0.04 2.79 3.08 2d2zA1 ASN 182 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 2d2zA1 ASN 182 HD22 0.02 0.04 0.05 -0.04 7.74 7.80 2d2zA1 GLU 183 H 0.16 0.08 -0.41 -0.55 8.60 7.88 2d2zA1 GLU 183 HA 0.15 0.21 0.87 -0.75 4.29 4.76 2d2zA1 GLU 183 HB2 0.06 -0.10 -0.05 -0.04 2.09 1.96 2d2zA1 GLU 183 HB3 0.02 0.20 -0.14 -0.04 1.99 2.04 2d2zA1 GLU 183 HG2 0.04 0.05 -0.04 -0.04 2.34 2.35 2d2zA1 GLU 183 HG3 0.05 0.05 0.03 -0.04 2.34 2.42 2d2zA1 MET 184 H -0.20 0.18 0.08 -0.55 8.47 7.98 2d2zA1 MET 184 HA -0.53 -0.05 0.46 -0.75 4.52 3.65 2d2zA1 MET 184 HB2 -0.32 0.06 0.08 -0.04 2.15 1.93 2d2zA1 MET 184 HB3 -0.38 0.02 -0.04 -0.04 2.03 1.59 2d2zA1 MET 184 HG2 -1.84 -0.03 -0.04 -0.04 2.63 0.68 2d2zA1 MET 184 HG3 -1.18 0.03 -0.01 -0.04 2.56 1.35 2d2zA1 MET 184 HE3 -0.40 -0.01 -0.11 -0.04 2.10 1.55 2d2zA1 THR 185 H -0.11 -0.03 0.24 -0.55 8.28 7.83 2d2zA1 THR 185 HA -0.04 0.41 0.88 -0.75 4.39 4.88 2d2zA1 THR 185 HB -0.01 0.17 0.17 -0.04 4.32 4.61 2d2zA1 THR 185 HG23 0.01 0.06 -0.26 -0.04 1.22 0.99 2d2zA1 LEU 186 H -0.02 0.70 0.15 -0.55 8.37 8.65 2d2zA1 LEU 186 HA -0.03 0.09 0.35 -0.75 4.35 4.00 2d2zA1 LEU 186 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2d2zA1 LEU 186 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 2d2zA1 LEU 186 HG -0.02 0.02 -0.29 -0.04 1.64 1.31 2d2zA1 LEU 186 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2d2zA1 LEU 186 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2d2zA1 ALA 187 H -0.01 0.07 -0.43 -0.55 8.40 7.48 2d2zA1 ALA 187 HA -0.01 0.13 0.42 -0.75 4.34 4.13 2d2zA1 ALA 187 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 2d2zA1 ASP 188 H -0.03 0.31 -0.07 -0.55 8.40 8.07 2d2zA1 ASP 188 HA 0.07 0.06 0.58 -0.75 4.63 4.59 2d2zA1 ASP 188 HB2 -0.18 0.13 0.09 -0.04 2.71 2.70 2d2zA1 ASP 188 HB3 -0.12 0.05 0.08 -0.04 2.70 2.67 2d2zA1 CYS 189 H -0.06 0.30 -0.20 -0.55 8.50 7.99 2d2zA1 CYS 189 HA -0.07 0.07 0.36 -0.75 4.58 4.19 2d2zA1 CYS 189 HB2 -0.02 0.09 0.08 -0.04 2.97 3.08 2d2zA1 CYS 189 HB3 -0.01 0.07 0.06 -0.04 2.97 3.05 2d2zA1 ASN 190 H -0.02 0.30 -0.33 -0.55 8.53 7.93 2d2zA1 ASN 190 HA -0.02 0.06 0.59 -0.75 4.76 4.64 2d2zA1 ASN 190 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 2d2zA1 ASN 190 HB3 -0.01 0.10 0.17 -0.04 2.79 3.01 2d2zA1 ASN 190 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 2d2zA1 ASN 190 HD22 -0.01 0.08 0.02 -0.04 7.74 7.78 2d2zA1 LEU 191 H -0.02 0.45 0.01 -0.55 8.37 8.26 2d2zA1 LEU 191 HA -0.03 0.05 0.55 -0.75 4.35 4.16 2d2zA1 LEU 191 HB2 -0.01 0.11 0.11 -0.04 1.64 1.80 2d2zA1 LEU 191 HB3 0.05 -0.00 0.18 -0.04 1.64 1.82 2d2zA1 LEU 191 HG 0.06 -0.08 -0.22 -0.04 1.64 1.36 2d2zA1 LEU 191 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2d2zA1 LEU 191 HD23 -0.03 0.05 -0.05 -0.04 0.89 0.81 2d2zA1 LEU 192 H -0.08 0.52 0.08 -0.55 8.37 8.35 2d2zA1 LEU 192 HA -0.21 -0.06 0.33 -0.75 4.35 3.66 2d2zA1 LEU 192 HB2 -0.34 0.24 0.10 -0.04 1.64 1.60 2d2zA1 LEU 192 HB3 -1.12 -0.03 -0.05 -0.04 1.64 0.39 2d2zA1 LEU 192 HG -0.25 -0.07 0.12 -0.04 1.64 1.40 2d2zA1 LEU 192 HD13 -0.69 0.00 -0.03 -0.04 0.93 0.17 2d2zA1 LEU 192 HD23 -1.06 -0.01 -0.03 -0.04 0.89 -0.24 2d2zA1 PRO 193 HA 0.19 0.07 0.46 -0.51 4.44 4.64 2d2zA1 PRO 193 HB2 -0.09 0.03 0.09 -0.04 2.28 2.27 2d2zA1 PRO 193 HB3 0.00 -0.06 0.14 -0.04 2.02 2.07 2d2zA1 PRO 193 HG2 -0.01 0.23 0.06 -0.04 2.03 2.27 2d2zA1 PRO 193 HG3 0.08 -0.00 -0.05 -0.04 2.03 2.01 2d2zA1 PRO 193 HD2 -0.05 0.18 -0.60 -0.04 3.68 3.17 2d2zA1 PRO 193 HD3 -0.06 0.11 -0.03 -0.04 3.65 3.63 2d2zA1 LYS 194 H -0.07 0.42 -0.28 -0.55 8.42 7.95 2d2zA1 LYS 194 HA -0.06 0.00 0.53 -0.75 4.32 4.03 2d2zA1 LYS 194 HB2 -0.06 0.19 0.22 -0.04 1.87 2.19 2d2zA1 LYS 194 HB3 0.04 -0.13 0.06 -0.04 1.79 1.72 2d2zA1 LYS 194 HG2 -0.83 -0.09 0.05 -0.04 1.46 0.55 2d2zA1 LYS 194 HG3 -0.33 0.10 0.08 -0.04 1.46 1.26 2d2zA1 LYS 194 HD2 -0.12 0.12 0.01 -0.04 1.69 1.66 2d2zA1 LYS 194 HD3 -0.21 -0.12 0.03 -0.04 1.68 1.35 2d2zA1 LYS 194 HE2 -0.41 -0.08 0.00 -0.04 2.99 2.46 2d2zA1 LYS 194 HE3 -0.27 0.07 0.01 -0.04 2.99 2.76 2d2zA1 LEU 195 H 0.00 0.70 0.05 -0.55 8.37 8.58 2d2zA1 LEU 195 HA -0.02 -0.04 0.38 -0.75 4.35 3.92 2d2zA1 LEU 195 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 2d2zA1 LEU 195 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 2d2zA1 LEU 195 HG 0.01 0.06 -0.03 -0.04 1.64 1.63 2d2zA1 LEU 195 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 2d2zA1 LEU 195 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 2d2zA1 HIS 196 H 0.17 0.53 -0.37 -0.55 8.41 8.19 2d2zA1 HIS 196 HA 0.14 -0.00 0.38 -0.75 4.63 4.39 2d2zA1 HIS 196 HB2 0.36 0.07 0.08 -0.04 3.26 3.74 2d2zA1 HIS 196 HB3 0.13 0.17 0.13 -0.04 3.20 3.59 2d2zA1 HIS 196 HD2 0.05 0.00 -0.10 -0.04 6.97 6.87 2d2zA1 HIS 196 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.70 2d2zA1 ILE 197 H 0.09 0.42 -0.14 -0.55 8.25 8.07 2d2zA1 ILE 197 HA -0.08 0.00 0.40 -0.75 4.18 3.74 2d2zA1 ILE 197 HB 0.18 0.11 0.21 -0.04 1.89 2.35 2d2zA1 ILE 197 HG12 0.22 -0.06 0.03 -0.04 1.49 1.63 2d2zA1 ILE 197 HG13 0.17 -0.04 0.03 -0.04 1.21 1.33 2d2zA1 ILE 197 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2d2zA1 ILE 197 HD13 0.16 0.08 0.06 -0.04 0.88 1.14 2d2zA1 VAL 198 H -0.21 0.65 -0.11 -0.55 8.24 8.01 2d2zA1 VAL 198 HA -1.52 -0.02 0.32 -0.75 4.13 2.15 2d2zA1 VAL 198 HB -0.19 0.12 0.17 -0.04 2.12 2.18 2d2zA1 VAL 198 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.58 2d2zA1 VAL 198 HG23 -0.48 0.03 -0.05 -0.04 0.95 0.41 2d2zA1 LYS 199 H -0.11 0.74 -0.11 -0.55 8.42 8.39 2d2zA1 LYS 199 HA 0.07 -0.03 0.31 -0.75 4.32 3.91 2d2zA1 LYS 199 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 2d2zA1 LYS 199 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 2d2zA1 LYS 199 HG2 0.12 0.00 -0.11 -0.04 1.46 1.43 2d2zA1 LYS 199 HG3 0.12 -0.09 0.02 -0.04 1.46 1.46 2d2zA1 LYS 199 HD2 0.33 -0.02 -0.04 -0.04 1.69 1.91 2d2zA1 LYS 199 HD3 0.17 -0.00 -0.04 -0.04 1.68 1.77 2d2zA1 LYS 199 HE2 0.10 0.07 -0.02 -0.04 2.99 3.09 2d2zA1 LYS 199 HE3 0.07 -0.02 -0.11 -0.04 2.99 2.89 2d2zA1 VAL 200 H -0.16 0.62 -0.06 -0.55 8.24 8.09 2d2zA1 VAL 200 HA -0.04 0.02 0.44 -0.75 4.13 3.80 2d2zA1 VAL 200 HB -0.17 0.07 0.13 -0.04 2.12 2.10 2d2zA1 VAL 200 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 2d2zA1 VAL 200 HG23 -0.33 0.03 0.05 -0.04 0.95 0.65 2d2zA1 VAL 201 H -0.10 0.68 -0.04 -0.55 8.24 8.23 2d2zA1 VAL 201 HA 0.11 0.02 0.50 -0.75 4.13 4.00 2d2zA1 VAL 201 HB 0.03 0.08 0.07 -0.04 2.12 2.25 2d2zA1 VAL 201 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 2d2zA1 VAL 201 HG23 -0.33 -0.01 -0.04 -0.04 0.95 0.53 2d2zA1 ALA 202 H 0.14 0.62 0.00 -0.55 8.40 8.61 2d2zA1 ALA 202 HA 0.23 0.02 0.32 -0.75 4.34 4.16 2d2zA1 ALA 202 HB3 0.33 -0.00 0.02 -0.04 1.41 1.72 2d2zA1 LYS 203 H 0.14 0.40 -0.38 -0.55 8.42 8.02 2d2zA1 LYS 203 HA 0.14 0.07 0.40 -0.75 4.32 4.17 2d2zA1 LYS 203 HB2 0.09 0.35 0.23 -0.04 1.87 2.49 2d2zA1 LYS 203 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 2d2zA1 LYS 203 HG2 0.07 0.11 -0.02 -0.04 1.46 1.59 2d2zA1 LYS 203 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.38 2d2zA1 LYS 203 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.50 2d2zA1 LYS 203 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 2d2zA1 LYS 203 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 2d2zA1 LYS 203 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 2d2zA1 LYS 204 H -0.01 0.50 -0.02 -0.55 8.42 8.33 2d2zA1 LYS 204 HA -0.13 -0.01 0.42 -0.75 4.32 3.84 2d2zA1 LYS 204 HB2 -0.16 -0.02 0.16 -0.04 1.87 1.81 2d2zA1 LYS 204 HB3 -0.24 0.07 0.23 -0.04 1.79 1.81 2d2zA1 LYS 204 HG2 -0.61 -0.06 -0.02 -0.04 1.46 0.73 2d2zA1 LYS 204 HG3 -1.20 0.06 -0.30 -0.04 1.46 -0.02 2d2zA1 LYS 204 HD2 -0.23 0.02 0.08 -0.04 1.69 1.51 2d2zA1 LYS 204 HD3 -0.17 -0.05 0.02 -0.04 1.68 1.44 2d2zA1 LYS 204 HE2 -0.19 -0.03 -0.04 -0.04 2.99 2.70 2d2zA1 LYS 204 HE3 -0.26 0.04 -0.03 -0.04 2.99 2.69 2d2zA1 TYR 205 H 0.06 0.66 -0.03 -0.55 8.29 8.43 2d2zA1 TYR 205 HA 0.00 0.16 0.84 -0.75 4.56 4.81 2d2zA1 TYR 205 HB2 -0.04 0.03 0.02 -0.04 3.06 3.03 2d2zA1 TYR 205 HB3 -0.05 0.05 0.07 -0.04 2.98 3.01 2d2zA1 TYR 205 HD2 0.00 0.05 -0.01 -0.04 7.15 7.15 2d2zA1 TYR 205 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.83 2d2zA1 ARG 206 H 0.10 0.29 -0.07 -0.55 8.46 8.23 2d2zA1 ARG 206 HA 0.05 0.16 0.80 -0.75 4.34 4.60 2d2zA1 ARG 206 HB2 0.15 0.08 0.08 -0.04 1.90 2.18 2d2zA1 ARG 206 HB3 0.21 -0.10 0.08 -0.04 1.80 1.95 2d2zA1 ARG 206 HG2 -0.18 0.09 -0.44 -0.04 1.67 1.10 2d2zA1 ARG 206 HG3 -0.84 -0.08 -0.12 -0.04 1.67 0.58 2d2zA1 ARG 206 HD2 -0.18 -0.14 0.02 -0.04 3.22 2.89 2d2zA1 ARG 206 HD3 -0.08 0.04 0.12 -0.04 3.22 3.26 2d2zA1 ASN 207 H 0.08 0.29 0.05 -0.55 8.53 8.40 2d2zA1 ASN 207 HA 0.06 0.19 0.42 -0.75 4.76 4.67 2d2zA1 ASN 207 HB2 0.04 -0.02 -0.09 -0.04 2.88 2.77 2d2zA1 ASN 207 HB3 0.07 0.10 0.12 -0.04 2.79 3.04 2d2zA1 ASN 207 HD21 0.01 -0.06 0.03 -0.04 7.03 6.96 2d2zA1 ASN 207 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 2d2zA1 PHE 208 H 0.30 0.35 -0.36 -0.55 8.34 8.07 2d2zA1 PHE 208 HA 0.11 0.09 0.54 -0.75 4.62 4.61 2d2zA1 PHE 208 HB2 0.29 0.06 -0.10 -0.04 3.15 3.36 2d2zA1 PHE 208 HB3 0.21 -0.07 -0.21 -0.04 3.06 2.95 2d2zA1 PHE 208 HD2 0.11 0.00 -0.24 -0.04 7.28 7.11 2d2zA1 PHE 208 HE2 -0.00 -0.05 -0.15 -0.04 7.38 7.13 2d2zA1 PHE 208 HZ -0.01 -0.08 -0.08 -0.04 7.32 7.11 2d2zA1 ASP 209 H -0.73 0.21 0.10 -0.55 8.40 7.43 2d2zA1 ASP 209 HA -0.04 0.19 0.84 -0.75 4.63 4.87 2d2zA1 ASP 209 HB2 -0.16 -0.05 -0.02 -0.04 2.71 2.44 2d2zA1 ASP 209 HB3 -0.02 0.04 -0.12 -0.04 2.70 2.55 2d2zA1 ILE 210 H 0.18 0.16 0.03 -0.55 8.25 8.07 2d2zA1 ILE 210 HA 0.05 0.07 0.45 -0.75 4.18 4.00 2d2zA1 ILE 210 HB 0.18 -0.01 0.07 -0.04 1.89 2.09 2d2zA1 ILE 210 HG12 -0.14 -0.01 -0.03 -0.04 1.49 1.27 2d2zA1 ILE 210 HG13 0.17 0.00 -0.04 -0.04 1.21 1.30 2d2zA1 ILE 210 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.68 2d2zA1 ILE 210 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 2d2zA1 PRO 211 HA 0.05 0.03 0.36 -0.51 4.44 4.37 2d2zA1 PRO 211 HB2 0.10 -0.07 0.07 -0.04 2.28 2.33 2d2zA1 PRO 211 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2d2zA1 PRO 211 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2d2zA1 PRO 211 HG3 -0.02 0.12 0.13 -0.04 2.03 2.21 2d2zA1 PRO 211 HD2 0.10 0.03 0.18 -0.04 3.68 3.95 2d2zA1 PRO 211 HD3 -0.03 0.24 0.33 -0.04 3.65 4.15 2d2zA1 LYS 212 H 0.02 0.17 0.15 -0.55 8.42 8.21 2d2zA1 LYS 212 HA -0.04 0.16 0.35 -0.75 4.32 4.04 2d2zA1 LYS 212 HB2 -0.08 -0.03 0.05 -0.04 1.87 1.76 2d2zA1 LYS 212 HB3 -0.16 0.03 0.02 -0.04 1.79 1.64 2d2zA1 LYS 212 HG2 -0.24 0.01 0.04 -0.04 1.46 1.23 2d2zA1 LYS 212 HG3 -0.27 0.01 0.01 -0.04 1.46 1.17 2d2zA1 LYS 212 HD2 -0.73 -0.01 -0.00 -0.04 1.69 0.91 2d2zA1 LYS 212 HD3 -1.44 0.04 -0.03 -0.04 1.68 0.21 2d2zA1 LYS 212 HE2 -0.59 -0.01 -0.02 -0.04 2.99 2.32 2d2zA1 LYS 212 HE3 -1.66 0.00 -0.03 -0.04 2.99 1.26 2d2zA1 GLU 213 H 0.08 0.01 -0.40 -0.55 8.60 7.74 2d2zA1 GLU 213 HA 0.07 0.09 0.33 -0.75 4.29 4.03 2d2zA1 GLU 213 HB2 0.06 0.03 -0.11 -0.04 2.09 2.04 2d2zA1 GLU 213 HB3 0.05 0.03 0.06 -0.04 1.99 2.09 2d2zA1 GLU 213 HG2 0.07 -0.05 -0.05 -0.04 2.34 2.26 2d2zA1 GLU 213 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 2d2zA1 MET 214 H 0.19 0.46 -0.64 -0.55 8.47 7.94 2d2zA1 MET 214 HA 0.06 0.08 0.62 -0.75 4.52 4.52 2d2zA1 MET 214 HB2 0.14 0.29 0.13 -0.04 2.15 2.66 2d2zA1 MET 214 HB3 0.02 -0.16 0.11 -0.04 2.03 1.96 2d2zA1 MET 214 HG2 0.03 0.02 -0.04 -0.04 2.63 2.60 2d2zA1 MET 214 HG3 0.07 -0.06 -0.11 -0.04 2.56 2.42 2d2zA1 MET 214 HE3 0.06 0.03 -0.01 -0.04 2.10 2.13 2d2zA1 THR 215 H 0.09 0.44 -0.06 -0.55 8.28 8.21 2d2zA1 THR 215 HA 0.23 0.10 0.34 -0.75 4.39 4.31 2d2zA1 THR 215 HB 0.11 0.02 -0.00 -0.04 4.32 4.40 2d2zA1 THR 215 HG23 0.12 0.03 0.00 -0.04 1.22 1.33 2d2zA1 GLY 216 H -0.05 0.08 -0.20 -0.55 8.43 7.71 2d2zA1 GLY 216 HA2 -0.07 0.21 0.40 -0.51 4.01 4.04 2d2zA1 GLY 216 HA3 -0.12 0.14 0.24 -0.51 4.01 3.76 2d2zA1 ILE 217 H -0.06 0.09 -0.16 -0.55 8.25 7.57 2d2zA1 ILE 217 HA -0.06 0.04 0.27 -0.75 4.18 3.67 2d2zA1 ILE 217 HB -0.38 0.17 0.04 -0.04 1.89 1.68 2d2zA1 ILE 217 HG12 -0.08 -0.07 0.07 -0.04 1.49 1.37 2d2zA1 ILE 217 HG13 -0.11 0.02 0.03 -0.04 1.21 1.10 2d2zA1 ILE 217 HG23 -0.37 -0.01 -0.11 -0.04 0.93 0.39 2d2zA1 ILE 217 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 2d2zA1 TRP 218 H 0.07 0.38 -0.30 -0.55 7.97 7.58 2d2zA1 TRP 218 HA 0.06 0.00 0.41 -0.75 4.62 4.34 2d2zA1 TRP 218 HB2 0.02 0.09 0.06 -0.04 3.23 3.35 2d2zA1 TRP 218 HB3 0.03 -0.02 -0.03 -0.04 3.23 3.17 2d2zA1 TRP 218 HD1 0.01 0.19 -0.12 -0.04 7.22 7.26 2d2zA1 TRP 218 HE1 -0.00 0.21 -0.54 -0.04 10.20 9.82 2d2zA1 TRP 218 HE3 0.07 -0.03 0.01 -0.04 7.59 7.60 2d2zA1 TRP 218 HZ2 -0.00 0.03 0.00 -0.04 7.44 7.43 2d2zA1 TRP 218 HZ3 0.08 0.00 -0.05 -0.04 7.13 7.13 2d2zA1 TRP 218 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.15 2d2zA1 ARG 219 H 0.15 0.54 -0.20 -0.55 8.46 8.41 2d2zA1 ARG 219 HA 0.10 -0.01 0.45 -0.75 4.34 4.12 2d2zA1 ARG 219 HB2 0.06 -0.03 0.12 -0.04 1.90 2.01 2d2zA1 ARG 219 HB3 0.04 0.11 0.21 -0.04 1.80 2.12 2d2zA1 ARG 219 HG2 -0.02 0.05 -0.32 -0.04 1.67 1.35 2d2zA1 ARG 219 HG3 -0.00 -0.11 -0.01 -0.04 1.67 1.51 2d2zA1 ARG 219 HD2 -0.04 0.20 -0.14 -0.04 3.22 3.19 2d2zA1 ARG 219 HD3 0.00 -0.10 -0.01 -0.04 3.22 3.07 2d2zA1 TYR 220 H 0.12 0.60 -0.13 -0.55 8.29 8.32 2d2zA1 TYR 220 HA -0.14 0.19 0.39 -0.75 4.56 4.25 2d2zA1 TYR 220 HB2 -0.09 0.07 0.03 -0.04 3.06 3.03 2d2zA1 TYR 220 HB3 -0.12 0.11 0.15 -0.04 2.98 3.07 2d2zA1 TYR 220 HD2 -0.10 0.19 0.03 -0.04 7.15 7.22 2d2zA1 TYR 220 HE2 0.05 -0.13 0.01 -0.04 6.85 6.75 2d2zA1 LEU 221 H -0.03 0.63 -0.10 -0.55 8.37 8.32 2d2zA1 LEU 221 HA -0.45 -0.03 0.42 -0.75 4.35 3.54 2d2zA1 LEU 221 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 2d2zA1 LEU 221 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.66 2d2zA1 LEU 221 HG -0.21 0.14 0.03 -0.04 1.64 1.55 2d2zA1 LEU 221 HD13 -0.55 -0.02 -0.10 -0.04 0.93 0.21 2d2zA1 LEU 221 HD23 -0.29 -0.03 -0.05 -0.04 0.89 0.48 2d2zA1 THR 222 H 0.14 0.65 -0.17 -0.55 8.28 8.36 2d2zA1 THR 222 HA 0.25 -0.04 0.38 -0.75 4.39 4.22 2d2zA1 THR 222 HB 0.09 0.15 0.20 -0.04 4.32 4.73 2d2zA1 THR 222 HG23 0.08 -0.03 -0.08 -0.04 1.22 1.15 2d2zA1 ASN 223 H -0.03 0.72 -0.08 -0.55 8.53 8.59 2d2zA1 ASN 223 HA -0.03 -0.02 0.37 -0.75 4.76 4.32 2d2zA1 ASN 223 HB2 -0.25 0.22 0.20 -0.04 2.88 3.02 2d2zA1 ASN 223 HB3 -0.33 -0.12 -0.00 -0.04 2.79 2.30 2d2zA1 ASN 223 HD21 -0.15 -0.00 -0.05 -0.04 7.03 6.78 2d2zA1 ASN 223 HD22 -0.28 0.26 0.10 -0.04 7.74 7.79 2d2zA1 ALA 224 H -0.22 0.54 -0.15 -0.55 8.40 8.02 2d2zA1 ALA 224 HA -0.07 -0.05 0.42 -0.75 4.34 3.89 2d2zA1 ALA 224 HB3 -0.84 0.00 0.11 -0.04 1.41 0.64 2d2zA1 TYR 225 H 0.01 0.78 -0.02 -0.55 8.29 8.51 2d2zA1 TYR 225 HA 0.22 -0.02 0.43 -0.75 4.56 4.44 2d2zA1 TYR 225 HB2 0.10 0.11 0.12 -0.04 3.06 3.35 2d2zA1 TYR 225 HB3 0.08 -0.07 0.08 -0.04 2.98 3.03 2d2zA1 TYR 225 HD2 0.09 0.02 -0.08 -0.04 7.15 7.14 2d2zA1 TYR 225 HE2 0.09 -0.03 -0.05 -0.04 6.85 6.82 2d2zA1 SER 226 H 0.10 0.40 -0.56 -0.55 8.46 7.86 2d2zA1 SER 226 HA 0.07 0.06 0.64 -0.75 4.49 4.50 2d2zA1 SER 226 HB2 0.04 -0.11 0.14 -0.04 3.95 3.98 2d2zA1 SER 226 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 2d2zA1 ARG 227 H 0.06 0.53 -0.27 -0.55 8.46 8.22 2d2zA1 ARG 227 HA -0.02 0.12 0.92 -0.75 4.34 4.61 2d2zA1 ARG 227 HB2 -0.02 0.15 0.22 -0.04 1.90 2.22 2d2zA1 ARG 227 HB3 -0.12 -0.19 0.04 -0.04 1.80 1.50 2d2zA1 ARG 227 HG2 0.10 0.18 -0.08 -0.04 1.67 1.83 2d2zA1 ARG 227 HG3 0.15 -0.06 -0.02 -0.04 1.67 1.70 2d2zA1 ARG 227 HD2 0.01 0.02 0.09 -0.04 3.22 3.31 2d2zA1 ARG 227 HD3 0.09 0.03 0.00 -0.04 3.22 3.29 2d2zA1 ASP 228 H -0.11 0.22 0.14 -0.55 8.40 8.11 2d2zA1 ASP 228 HA -0.17 0.07 0.41 -0.75 4.63 4.19 2d2zA1 ASP 228 HB2 -0.12 0.01 0.10 -0.04 2.71 2.66 2d2zA1 ASP 228 HB3 -0.08 0.04 -0.01 -0.04 2.70 2.60 2d2zA1 GLU 229 H -0.58 0.09 -0.18 -0.55 8.60 7.39 2d2zA1 GLU 229 HA -2.04 0.11 0.26 -0.75 4.29 1.87 2d2zA1 GLU 229 HB2 -0.45 -0.04 -0.03 -0.04 2.09 1.52 2d2zA1 GLU 229 HB3 -0.57 0.06 -0.01 -0.04 1.99 1.43 2d2zA1 GLU 229 HG2 -0.49 0.08 -0.09 -0.04 2.34 1.81 2d2zA1 GLU 229 HG3 -1.95 0.02 -0.05 -0.04 2.34 0.31 2d2zA1 PHE 230 H -0.22 0.18 -0.47 -0.55 8.34 7.28 2d2zA1 PHE 230 HA -0.32 0.14 0.64 -0.75 4.62 4.33 2d2zA1 PHE 230 HB2 -0.29 -0.09 -0.02 -0.04 3.15 2.71 2d2zA1 PHE 230 HB3 -0.26 0.30 0.12 -0.04 3.06 3.18 2d2zA1 PHE 230 HD2 -0.32 0.10 -0.32 -0.04 7.28 6.69 2d2zA1 PHE 230 HE2 -0.94 -0.02 -0.25 -0.04 7.38 6.13 2d2zA1 PHE 230 HZ -0.27 -0.03 -0.08 -0.04 7.32 6.90 2d2zA1 THR 231 H -0.16 0.56 0.12 -0.55 8.28 8.24 2d2zA1 THR 231 HA -0.42 0.01 0.40 -0.75 4.39 3.63 2d2zA1 THR 231 HB -0.11 -0.03 0.09 -0.04 4.32 4.24 2d2zA1 THR 231 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.96 2d2zA1 ASN 232 H -0.29 0.60 -0.03 -0.55 8.53 8.26 2d2zA1 ASN 232 HA -0.06 0.07 0.49 -0.75 4.76 4.50 2d2zA1 ASN 232 HB2 -0.14 0.19 0.02 -0.04 2.88 2.91 2d2zA1 ASN 232 HB3 0.20 -0.05 0.11 -0.04 2.79 3.00 2d2zA1 ASN 232 HD21 0.12 -0.04 0.00 -0.04 7.03 7.07 2d2zA1 ASN 232 HD22 0.36 0.01 -0.01 -0.04 7.74 8.07 2d2zA1 THR 233 H -0.35 0.31 -0.80 -0.55 8.28 6.89 2d2zA1 THR 233 HA -0.16 0.13 0.83 -0.75 4.39 4.44 2d2zA1 THR 233 HB -0.20 -0.15 0.11 -0.04 4.32 4.04 2d2zA1 THR 233 HG23 -1.17 -0.03 -0.22 -0.04 1.22 -0.25 2d2zA1 CYS 234 H -0.30 0.32 -0.11 -0.55 8.50 7.86 2d2zA1 CYS 234 HA -0.23 0.04 0.63 -0.75 4.58 4.27 2d2zA1 CYS 234 HB2 -0.38 0.09 0.18 -0.04 2.97 2.82 2d2zA1 CYS 234 HB3 -0.41 0.05 -0.02 -0.04 2.97 2.56 2d2zA1 PRO 235 HA 0.05 0.05 0.47 -0.51 4.44 4.51 2d2zA1 PRO 235 HB2 0.09 -0.14 -0.08 -0.04 2.28 2.10 2d2zA1 PRO 235 HB3 0.08 0.26 -0.09 -0.04 2.02 2.22 2d2zA1 PRO 235 HG2 0.14 -0.04 -0.09 -0.04 2.03 2.00 2d2zA1 PRO 235 HG3 0.11 -0.08 0.02 -0.04 2.03 2.04 2d2zA1 PRO 235 HD2 0.03 0.02 0.21 -0.04 3.68 3.91 2d2zA1 PRO 235 HD3 0.04 0.22 0.18 -0.04 3.65 4.05 2d2zA1 SER 236 H 0.06 0.06 0.15 -0.55 8.46 8.18 2d2zA1 SER 236 HA 0.05 0.23 0.41 -0.75 4.49 4.42 2d2zA1 SER 236 HB2 0.04 -0.04 0.15 -0.04 3.95 4.05 2d2zA1 SER 236 HB3 0.04 0.14 0.16 -0.04 3.93 4.22 2d2zA1 ASP 237 H 0.05 0.21 0.17 -0.55 8.40 8.28 2d2zA1 ASP 237 HA 0.05 0.15 0.38 -0.75 4.63 4.45 2d2zA1 ASP 237 HB2 0.02 -0.05 0.13 -0.04 2.71 2.76 2d2zA1 ASP 237 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2d2zA1 LYS 238 H 0.04 0.08 -0.13 -0.55 8.42 7.85 2d2zA1 LYS 238 HA 0.04 0.14 0.39 -0.75 4.32 4.13 2d2zA1 LYS 238 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 2d2zA1 LYS 238 HB3 0.04 0.02 -0.05 -0.04 1.79 1.76 2d2zA1 LYS 238 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2d2zA1 LYS 238 HG3 0.03 0.05 0.03 -0.04 1.46 1.52 2d2zA1 LYS 238 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.56 2d2zA1 LYS 238 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2d2zA1 LYS 238 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2d2zA1 LYS 238 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2d2zA1 GLU 239 H 0.06 0.05 -0.25 -0.55 8.60 7.92 2d2zA1 GLU 239 HA 0.07 -0.02 0.36 -0.75 4.29 3.95 2d2zA1 GLU 239 HB2 0.06 -0.10 0.13 -0.04 2.09 2.14 2d2zA1 GLU 239 HB3 0.08 0.20 -0.04 -0.04 1.99 2.19 2d2zA1 GLU 239 HG2 0.06 0.20 0.02 -0.04 2.34 2.58 2d2zA1 GLU 239 HG3 0.07 -0.03 0.02 -0.04 2.34 2.37 2d2zA1 VAL 240 H 0.10 0.59 -0.31 -0.55 8.24 8.08 2d2zA1 VAL 240 HA 0.18 -0.03 0.36 -0.75 4.13 3.88 2d2zA1 VAL 240 HB 0.06 0.07 0.08 -0.04 2.12 2.30 2d2zA1 VAL 240 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 2d2zA1 VAL 240 HG23 0.15 0.07 -0.15 -0.04 0.95 0.99 2d2zA1 GLU 241 H 0.10 0.70 -0.08 -0.55 8.60 8.77 2d2zA1 GLU 241 HA 0.26 0.03 0.37 -0.75 4.29 4.20 2d2zA1 GLU 241 HB2 0.07 0.03 0.20 -0.04 2.09 2.35 2d2zA1 GLU 241 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.98 2d2zA1 GLU 241 HG2 -0.04 0.01 0.00 -0.04 2.34 2.27 2d2zA1 GLU 241 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2d2zA1 ILE 242 H 0.13 0.76 -0.00 -0.55 8.25 8.58 2d2zA1 ILE 242 HA 0.13 0.02 0.41 -0.75 4.18 3.98 2d2zA1 ILE 242 HB 0.09 0.05 0.15 -0.04 1.89 2.14 2d2zA1 ILE 242 HG12 0.08 0.41 0.01 -0.04 1.49 1.94 2d2zA1 ILE 242 HG13 0.06 -0.14 -0.06 -0.04 1.21 1.02 2d2zA1 ILE 242 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 2d2zA1 ILE 242 HD13 0.06 -0.01 0.01 -0.04 0.88 0.90 2d2zA1 ALA 243 H 0.15 0.52 -0.19 -0.55 8.40 8.34 2d2zA1 ALA 243 HA 0.03 -0.02 0.35 -0.75 4.34 3.94 2d2zA1 ALA 243 HB3 0.12 0.03 0.13 -0.04 1.41 1.65 2d2zA1 TYR 244 H 0.30 0.43 -0.71 -0.55 8.29 7.76 2d2zA1 TYR 244 HA -0.03 0.17 1.01 -0.75 4.56 4.96 2d2zA1 TYR 244 HB2 0.15 0.15 0.10 -0.04 3.06 3.42 2d2zA1 TYR 244 HB3 -0.24 -0.08 0.12 -0.04 2.98 2.74 2d2zA1 TYR 244 HD2 0.01 0.11 -0.06 -0.04 7.15 7.17 2d2zA1 TYR 244 HE2 0.09 -0.04 -0.06 -0.04 6.85 6.80 2d2zA1 SER 245 H 0.13 0.52 0.07 -0.55 8.46 8.63 2d2zA1 SER 245 HA 0.08 0.06 0.39 -0.75 4.49 4.26 2d2zA1 SER 245 HB2 0.09 -0.04 0.08 -0.04 3.95 4.04 2d2zA1 SER 245 HB3 0.16 -0.04 0.18 -0.04 3.93 4.19 2d2zA1 ASP 246 H -0.03 0.12 -0.37 -0.55 8.40 7.58 2d2zA1 ASP 246 HA -0.03 0.19 0.77 -0.75 4.63 4.80 2d2zA1 ASP 246 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 2d2zA1 ASP 246 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.78 2d2zA1 VAL 247 H -0.12 0.55 -0.34 -0.55 8.24 7.78 2d2zA1 VAL 247 HA -0.09 0.15 0.97 -0.75 4.13 4.40 2d2zA1 VAL 247 HB -0.12 -0.02 0.19 -0.04 2.12 2.13 2d2zA1 VAL 247 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.71 2d2zA1 VAL 247 HG23 -0.23 -0.03 -0.07 -0.04 0.95 0.57 2d2zA1 ALA 248 H -0.25 0.44 0.22 -0.55 8.40 8.26 2d2zA1 ALA 248 HA -0.21 0.22 0.45 -0.75 4.34 4.06 2d2zA1 ALA 248 HB3 -0.65 -0.03 0.07 -0.04 1.41 0.76 2d2zA1 LYS 249 H -0.15 0.57 0.33 -0.55 8.42 8.62 2d2zA1 LYS 249 HA -0.07 0.08 0.96 -0.75 4.32 4.54 2d2zA1 LYS 249 HB2 -0.08 0.23 -0.18 -0.04 1.87 1.80 2d2zA1 LYS 249 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.65 2d2zA1 LYS 249 HG2 -0.08 0.16 -0.17 -0.04 1.46 1.32 2d2zA1 LYS 249 HG3 -0.06 -0.03 -0.03 -0.04 1.46 1.30 2d2zA1 LYS 249 HD2 -0.04 -0.13 0.01 -0.04 1.69 1.49 2d2zA1 LYS 249 HD3 -0.06 0.11 -0.11 -0.04 1.68 1.58 2d2zA1 LYS 249 HE2 -0.05 0.13 -0.11 -0.04 2.99 2.91 2d2zA1 LYS 249 HE3 -0.04 -0.08 -0.02 -0.04 2.99 2.81 2d2zA1 ARG 250 H -0.02 0.03 0.15 -0.55 8.46 8.07 2d2zA1 ARG 250 HA 0.00 0.15 0.56 -0.75 4.34 4.30 2d2zA1 ARG 250 HB2 0.00 -0.06 0.01 -0.04 1.90 1.82 2d2zA1 ARG 250 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2d2zA1 ARG 250 HG2 0.04 0.07 0.02 -0.04 1.67 1.76 2d2zA1 ARG 250 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 2d2zA1 ARG 250 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2d2zA1 ARG 250 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 2d2zA1 LEU 251 H -0.00 0.12 0.14 -0.55 8.37 8.08 2d2zA1 LEU 251 HA -0.02 0.22 0.67 -0.75 4.35 4.47 2d2zA1 LEU 251 HB2 0.01 -0.05 0.19 -0.04 1.64 1.74 2d2zA1 LEU 251 HB3 0.00 -0.11 -0.06 -0.04 1.64 1.44 2d2zA1 LEU 251 HG -0.02 0.09 0.01 -0.04 1.64 1.68 2d2zA1 LEU 251 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2d2zA1 LEU 251 HD23 -0.03 0.04 -0.33 -0.04 0.89 0.53 2d2zA1 THR 252 H -0.01 0.64 0.30 -0.55 8.28 8.66 2d2zA1 THR 252 HA 0.00 0.12 1.03 -0.75 4.39 4.79 2d2zA1 THR 252 HB -0.00 0.04 0.08 -0.04 4.32 4.39 2d2zA1 THR 252 HG23 0.00 -0.04 -0.05 -0.04 1.22 1.10 2d2zA1 LYS 253 H 0.00 0.15 0.09 -0.55 8.42 8.11 2d2zA1 LYS 253 HA 0.00 0.07 0.30 -0.75 4.32 3.93 2d2zA1 LYS 253 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 2d2zA1 LYS 253 HB3 0.00 0.02 0.12 -0.04 1.79 1.90 2d2zA1 LYS 253 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 2d2zA1 LYS 253 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 2d2zA1 LYS 253 HD2 0.00 0.00 0.04 -0.04 1.69 1.70 2d2zA1 LYS 253 HD3 0.00 -0.00 0.08 -0.04 1.68 1.72 2d2zA1 LYS 253 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2d2zA1 LYS 253 HE3 0.01 0.00 0.02 -0.04 2.99 2.98