============================================================================= 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 10 1.000 42.521 -0.367 27.952 -99.200 -91.000 PHE 25 1.000 28.778 6.980 21.553 -99.200 -91.000 PHE 30 1.000 32.001 -6.607 26.343 -99.200 -91.000 TRP 34 1.040 30.555 -12.351 23.060 -99.200 -91.000 TRP6 34 1.020 29.772 -11.802 25.222 -99.200 -91.000 PHE 40 1.000 36.521 -9.163 23.494 -99.200 -91.000 HIS 62 0.900 36.272 10.486 27.941 -99.200 -91.000 PHE 65 1.000 41.724 3.707 25.982 -99.200 -91.000 PHE 68 1.000 44.661 -5.241 15.848 -99.200 -91.000 PHE 82 1.000 42.992 -1.575 13.080 -99.200 -91.000 TYR 92 0.840 39.809 -13.174 13.429 -99.200 -91.000 HIS 99 0.900 19.717 -7.054 2.526 -99.200 -91.000 PHE 110 1.000 21.342 8.160 22.338 -99.200 -91.000 PHE 113 1.000 16.738 8.978 25.224 -99.200 -91.000 TYR 116 0.840 9.692 11.966 25.368 -99.200 -91.000 TYR 142 0.840 15.465 -2.086 7.311 -99.200 -91.000 PHE 149 1.000 5.063 -12.438 3.347 -99.200 -91.000 PHE 154 1.000 19.661 -10.749 15.833 -99.200 -91.000 HIS 172 0.900 19.784 -1.643 27.934 -99.200 -91.000 TYR 181 0.840 15.539 9.721 34.753 -99.200 -91.000 PHE 184 1.000 7.815 6.367 24.312 -99.200 -91.000 TRP 194 1.040 7.531 -4.034 22.093 -99.200 -91.000 TRP6 194 1.020 8.683 -3.943 24.167 -99.200 -91.000 TYR 196 0.840 16.809 -5.073 16.498 -99.200 -91.000 TYR 201 0.840 16.657 -6.697 26.292 -99.200 -91.000 PHE 206 1.000 20.961 -5.735 23.996 -99.200 -91.000 TYR 220 0.840 20.810 9.337 29.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2zC1 GLU 13 HA 0.02 -0.06 0.17 -0.75 4.29 3.67 2d2zC1 GLU 13 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 2d2zC1 GLU 13 HB3 0.02 -0.23 0.12 -0.04 1.99 1.86 2d2zC1 GLU 13 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 2d2zC1 GLU 13 HG3 0.03 0.00 0.04 -0.04 2.34 2.36 2d2zC1 ASP 14 H 0.01 0.03 0.11 -0.55 8.40 8.00 2d2zC1 ASP 14 HA 0.01 0.17 0.53 -0.75 4.63 4.58 2d2zC1 ASP 14 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 2d2zC1 ASP 14 HB3 0.00 0.00 0.06 -0.04 2.70 2.73 2d2zC1 LYS 15 H 0.03 -0.03 -0.19 -0.55 8.42 7.67 2d2zC1 LYS 15 HA 0.02 0.02 0.46 -0.75 4.32 4.06 2d2zC1 LYS 15 HB2 0.02 0.08 -0.06 -0.04 1.87 1.86 2d2zC1 LYS 15 HB3 0.02 -0.07 0.04 -0.04 1.79 1.73 2d2zC1 LYS 15 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.36 2d2zC1 LYS 15 HG3 0.04 0.10 -0.11 -0.04 1.46 1.45 2d2zC1 LYS 15 HD2 0.05 0.01 -0.06 -0.04 1.69 1.64 2d2zC1 LYS 15 HD3 0.03 0.02 -0.15 -0.04 1.68 1.54 2d2zC1 LYS 15 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2d2zC1 LYS 15 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2d2zC1 GLU 16 H 0.02 0.05 0.18 -0.55 8.60 8.30 2d2zC1 GLU 16 HA 0.08 0.21 0.68 -0.75 4.29 4.51 2d2zC1 GLU 16 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 2d2zC1 GLU 16 HB3 0.00 -0.07 0.12 -0.04 1.99 2.00 2d2zC1 GLU 16 HG2 0.03 -0.11 0.09 -0.04 2.34 2.30 2d2zC1 GLU 16 HG3 0.03 0.17 0.09 -0.04 2.34 2.60 2d2zC1 PRO 17 HA -0.14 -0.01 0.40 -0.51 4.44 4.18 2d2zC1 PRO 17 HB2 -0.86 -0.03 -0.08 -0.04 2.28 1.27 2d2zC1 PRO 17 HB3 -0.20 0.06 0.04 -0.04 2.02 1.88 2d2zC1 PRO 17 HG2 -0.19 0.02 0.01 -0.04 2.03 1.83 2d2zC1 PRO 17 HG3 -0.15 0.08 0.01 -0.04 2.03 1.93 2d2zC1 PRO 17 HD2 0.06 0.06 0.24 -0.04 3.68 4.00 2d2zC1 PRO 17 HD3 0.08 0.25 0.18 -0.04 3.65 4.11 2d2zC1 LEU 18 H -0.23 0.07 0.17 -0.55 8.37 7.83 2d2zC1 LEU 18 HA -0.10 0.20 0.75 -0.75 4.35 4.44 2d2zC1 LEU 18 HB2 -0.07 0.03 0.17 -0.04 1.64 1.73 2d2zC1 LEU 18 HB3 -0.07 -0.20 0.14 -0.04 1.64 1.47 2d2zC1 LEU 18 HG -0.04 0.08 -0.01 -0.04 1.64 1.63 2d2zC1 LEU 18 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2d2zC1 LEU 18 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 2d2zC1 ILE 19 H -0.09 0.33 0.17 -0.55 8.25 8.10 2d2zC1 ILE 19 HA -0.09 0.48 1.22 -0.75 4.18 5.04 2d2zC1 ILE 19 HB 0.02 0.03 0.10 -0.04 1.89 2.00 2d2zC1 ILE 19 HG12 -0.21 0.14 -0.32 -0.04 1.49 1.06 2d2zC1 ILE 19 HG13 -0.14 0.04 -0.13 -0.04 1.21 0.94 2d2zC1 ILE 19 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2d2zC1 ILE 19 HD13 -0.68 0.05 -0.36 -0.04 0.88 -0.16 2d2zC1 GLU 20 H -0.03 0.37 0.32 -0.55 8.60 8.72 2d2zC1 GLU 20 HA -0.18 0.21 1.01 -0.75 4.29 4.58 2d2zC1 GLU 20 HB2 -0.13 0.00 -0.18 -0.04 2.09 1.75 2d2zC1 GLU 20 HB3 -0.12 -0.07 0.05 -0.04 1.99 1.81 2d2zC1 GLU 20 HG2 -1.40 0.01 -0.33 -0.04 2.34 0.58 2d2zC1 GLU 20 HG3 -0.45 0.04 -0.11 -0.04 2.34 1.78 2d2zC1 LEU 21 H -0.26 0.81 0.41 -0.55 8.37 8.79 2d2zC1 LEU 21 HA -0.23 0.17 0.99 -0.75 4.35 4.53 2d2zC1 LEU 21 HB2 -0.15 0.02 -0.04 -0.04 1.64 1.43 2d2zC1 LEU 21 HB3 -0.21 -0.00 0.13 -0.04 1.64 1.51 2d2zC1 LEU 21 HG -0.19 -0.05 -0.35 -0.04 1.64 1.01 2d2zC1 LEU 21 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2d2zC1 LEU 21 HD23 -0.17 0.03 -0.17 -0.04 0.89 0.54 2d2zC1 PHE 22 H -0.26 0.58 0.35 -0.55 8.34 8.45 2d2zC1 PHE 22 HA -0.25 0.35 1.02 -0.75 4.62 4.98 2d2zC1 PHE 22 HB2 -1.51 -0.03 0.19 -0.04 3.15 1.76 2d2zC1 PHE 22 HB3 -0.51 0.01 0.02 -0.04 3.06 2.54 2d2zC1 PHE 22 HD2 -0.46 0.08 -0.15 -0.04 7.28 6.71 2d2zC1 PHE 22 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.12 2d2zC1 PHE 22 HZ 0.01 -0.01 -0.15 -0.04 7.32 7.13 2d2zC1 VAL 23 H -0.07 0.62 0.25 -0.55 8.24 8.49 2d2zC1 VAL 23 HA 0.00 0.11 0.99 -0.75 4.13 4.48 2d2zC1 VAL 23 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 2d2zC1 VAL 23 HG13 -0.09 0.02 -0.25 -0.04 0.97 0.60 2d2zC1 VAL 23 HG23 -0.03 0.04 -0.28 -0.04 0.95 0.64 2d2zC1 LYS 24 H 0.05 0.09 0.12 -0.55 8.42 8.12 2d2zC1 LYS 24 HA 0.02 0.16 0.67 -0.75 4.32 4.42 2d2zC1 LYS 24 HB2 0.04 -0.00 0.07 -0.04 1.87 1.93 2d2zC1 LYS 24 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.74 2d2zC1 LYS 24 HG2 0.05 0.17 -0.10 -0.04 1.46 1.54 2d2zC1 LYS 24 HG3 0.02 -0.03 0.13 -0.04 1.46 1.54 2d2zC1 LYS 24 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 2d2zC1 LYS 24 HD3 0.08 0.14 0.01 -0.04 1.68 1.87 2d2zC1 LYS 24 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 2d2zC1 LYS 24 HE3 0.05 -0.06 0.05 -0.04 2.99 2.99 2d2zC1 ALA 25 H 0.03 0.64 0.31 -0.55 8.40 8.83 2d2zC1 ALA 25 HA 0.03 0.33 0.49 -0.75 4.34 4.44 2d2zC1 ALA 25 HB3 0.03 -0.09 -0.43 -0.04 1.41 0.88 2d2zC1 GLY 26 H 0.04 0.28 -0.32 -0.55 8.43 7.88 2d2zC1 GLY 26 HA2 0.05 0.12 0.37 -0.51 4.01 4.04 2d2zC1 GLY 26 HA3 0.04 -0.02 0.09 -0.51 4.01 3.62 2d2zC1 SER 27 H 0.05 0.16 0.12 -0.55 8.46 8.24 2d2zC1 SER 27 HA 0.04 0.17 0.36 -0.75 4.49 4.30 2d2zC1 SER 27 HB2 0.04 0.08 0.13 -0.04 3.95 4.15 2d2zC1 SER 27 HB3 0.05 0.04 0.12 -0.04 3.93 4.10 2d2zC1 ASP 28 H 0.03 -0.09 -0.65 -0.55 8.40 7.15 2d2zC1 ASP 28 HA 0.02 0.30 0.83 -0.75 4.63 5.03 2d2zC1 ASP 28 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 2d2zC1 ASP 28 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 2d2zC1 GLY 29 H 0.03 0.57 -0.34 -0.55 8.43 8.14 2d2zC1 GLY 29 HA2 0.03 0.04 0.21 -0.51 4.01 3.77 2d2zC1 GLY 29 HA3 0.02 0.12 0.26 -0.51 4.01 3.90 2d2zC1 GLU 30 H 0.02 -0.19 -0.69 -0.55 8.60 7.20 2d2zC1 GLU 30 HA 0.01 0.30 1.03 -0.75 4.29 4.88 2d2zC1 GLU 30 HB2 0.01 0.09 -0.10 -0.04 2.09 2.05 2d2zC1 GLU 30 HB3 0.01 -0.07 -0.05 -0.04 1.99 1.85 2d2zC1 GLU 30 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 2d2zC1 GLU 30 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 2d2zC1 SER 31 H 0.02 -0.15 -0.02 -0.55 8.46 7.77 2d2zC1 SER 31 HA 0.03 0.20 0.38 -0.75 4.49 4.34 2d2zC1 SER 31 HB2 0.03 0.03 0.17 -0.04 3.95 4.15 2d2zC1 SER 31 HB3 0.03 0.05 0.10 -0.04 3.93 4.06 2d2zC1 ILE 32 H 0.04 0.13 0.13 -0.55 8.25 8.00 2d2zC1 ILE 32 HA 0.06 0.17 0.57 -0.75 4.18 4.22 2d2zC1 ILE 32 HB 0.06 -0.09 0.06 -0.04 1.89 1.87 2d2zC1 ILE 32 HG12 0.12 0.02 -0.08 -0.04 1.49 1.51 2d2zC1 ILE 32 HG13 0.08 -0.12 -0.01 -0.04 1.21 1.12 2d2zC1 ILE 32 HG23 0.09 0.08 -0.21 -0.04 0.93 0.85 2d2zC1 ILE 32 HD13 0.17 0.05 -0.16 -0.04 0.88 0.90 2d2zC1 GLY 33 H 0.06 0.75 0.14 -0.55 8.43 8.83 2d2zC1 GLY 33 HA2 0.06 -0.07 0.47 -0.51 4.01 3.97 2d2zC1 GLY 33 HA3 0.06 0.20 -0.27 -0.51 4.01 3.49 2d2zC1 ASN 34 H 0.09 0.12 0.03 -0.55 8.53 8.23 2d2zC1 ASN 34 HA 0.11 0.09 0.55 -0.75 4.76 4.75 2d2zC1 ASN 34 HB2 0.16 0.01 -0.04 -0.04 2.88 2.97 2d2zC1 ASN 34 HB3 0.13 0.00 0.16 -0.04 2.79 3.05 2d2zC1 ASN 34 HD21 0.32 -0.01 -0.11 -0.04 7.03 7.19 2d2zC1 ASN 34 HD22 0.15 -0.00 -0.08 -0.04 7.74 7.77 2d2zC1 CYS 35 H 0.08 0.23 0.05 -0.55 8.50 8.31 2d2zC1 CYS 35 HA 0.07 0.14 0.42 -0.75 4.58 4.45 2d2zC1 CYS 35 HB2 0.11 0.28 0.04 -0.04 2.97 3.35 2d2zC1 CYS 35 HB3 0.09 -0.03 0.07 -0.04 2.97 3.06 2d2zC1 PRO 36 HA -0.12 0.13 0.47 -0.51 4.44 4.41 2d2zC1 PRO 36 HB2 -0.52 0.09 -0.03 -0.04 2.28 1.78 2d2zC1 PRO 36 HB3 -0.26 0.11 -0.05 -0.04 2.02 1.78 2d2zC1 PRO 36 HG2 -1.77 0.01 0.05 -0.04 2.03 0.28 2d2zC1 PRO 36 HG3 -0.66 0.09 0.05 -0.04 2.03 1.46 2d2zC1 PRO 36 HD2 -0.20 0.13 0.20 -0.04 3.68 3.77 2d2zC1 PRO 36 HD3 -0.05 0.18 0.11 -0.04 3.65 3.85 2d2zC1 PHE 37 H -0.37 0.10 -0.22 -0.55 8.34 7.30 2d2zC1 PHE 37 HA 0.02 0.16 0.58 -0.75 4.62 4.62 2d2zC1 PHE 37 HB2 0.05 0.05 0.10 -0.04 3.15 3.32 2d2zC1 PHE 37 HB3 0.04 -0.02 0.11 -0.04 3.06 3.15 2d2zC1 PHE 37 HD2 0.03 0.04 0.04 -0.04 7.28 7.34 2d2zC1 PHE 37 HE2 -0.00 0.05 0.01 -0.04 7.38 7.40 2d2zC1 PHE 37 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 2d2zC1 SER 38 H 0.14 0.09 -0.13 -0.55 8.46 8.01 2d2zC1 SER 38 HA 0.12 0.07 0.49 -0.75 4.49 4.41 2d2zC1 SER 38 HB2 0.10 0.16 0.18 -0.04 3.95 4.34 2d2zC1 SER 38 HB3 0.09 0.04 0.03 -0.04 3.93 4.05 2d2zC1 GLN 39 H 0.07 0.44 -0.05 -0.55 8.47 8.37 2d2zC1 GLN 39 HA 0.19 0.08 0.40 -0.75 4.36 4.28 2d2zC1 GLN 39 HB2 0.03 0.09 0.13 -0.04 2.15 2.36 2d2zC1 GLN 39 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2d2zC1 GLN 39 HG2 -0.01 -0.03 -0.15 -0.04 2.40 2.18 2d2zC1 GLN 39 HG3 -0.07 0.04 0.00 -0.04 2.39 2.32 2d2zC1 GLN 39 HE21 -0.68 -0.03 -0.14 -0.04 6.97 6.07 2d2zC1 GLN 39 HE22 -0.35 0.04 -0.20 -0.04 7.69 7.15 2d2zC1 ARG 40 H 0.05 0.23 -0.46 -0.55 8.46 7.73 2d2zC1 ARG 40 HA 0.04 0.14 0.40 -0.75 4.34 4.16 2d2zC1 ARG 40 HB2 0.03 0.19 0.20 -0.04 1.90 2.28 2d2zC1 ARG 40 HB3 0.10 0.04 0.19 -0.04 1.80 2.09 2d2zC1 ARG 40 HG2 0.07 -0.05 -0.25 -0.04 1.67 1.40 2d2zC1 ARG 40 HG3 0.04 -0.09 -0.25 -0.04 1.67 1.32 2d2zC1 ARG 40 HD2 0.04 -0.07 -0.18 -0.04 3.22 2.96 2d2zC1 ARG 40 HD3 0.06 0.09 0.02 -0.04 3.22 3.35 2d2zC1 LEU 41 H 0.10 0.44 -0.12 -0.55 8.37 8.25 2d2zC1 LEU 41 HA 0.05 0.01 0.40 -0.75 4.35 4.06 2d2zC1 LEU 41 HB2 0.07 0.09 0.07 -0.04 1.64 1.82 2d2zC1 LEU 41 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.54 2d2zC1 LEU 41 HG 0.10 0.20 0.09 -0.04 1.64 1.99 2d2zC1 LEU 41 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 2d2zC1 LEU 41 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 2d2zC1 PHE 42 H 0.23 0.51 -0.23 -0.55 8.34 8.29 2d2zC1 PHE 42 HA -0.00 -0.02 0.34 -0.75 4.62 4.19 2d2zC1 PHE 42 HB2 0.06 0.04 0.07 -0.04 3.15 3.28 2d2zC1 PHE 42 HB3 0.08 0.14 0.14 -0.04 3.06 3.38 2d2zC1 PHE 42 HD2 0.20 -0.03 0.03 -0.04 7.28 7.44 2d2zC1 PHE 42 HE2 0.17 0.00 -0.04 -0.04 7.38 7.48 2d2zC1 PHE 42 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.27 2d2zC1 MET 43 H 0.12 0.66 -0.15 -0.55 8.47 8.55 2d2zC1 MET 43 HA 0.02 0.06 0.42 -0.75 4.52 4.27 2d2zC1 MET 43 HB2 0.01 0.14 0.17 -0.04 2.15 2.42 2d2zC1 MET 43 HB3 -0.06 -0.14 -0.08 -0.04 2.03 1.72 2d2zC1 MET 43 HG2 -0.17 0.20 -0.05 -0.04 2.63 2.57 2d2zC1 MET 43 HG3 -0.08 0.09 0.05 -0.04 2.56 2.59 2d2zC1 MET 43 HE3 -0.11 -0.05 -0.24 -0.04 2.10 1.67 2d2zC1 ILE 44 H 0.04 0.50 -0.17 -0.55 8.25 8.07 2d2zC1 ILE 44 HA 0.00 -0.01 0.31 -0.75 4.18 3.73 2d2zC1 ILE 44 HB 0.00 0.09 0.12 -0.04 1.89 2.07 2d2zC1 ILE 44 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.34 2d2zC1 ILE 44 HG13 0.02 0.28 0.06 -0.04 1.21 1.53 2d2zC1 ILE 44 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2d2zC1 ILE 44 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 2d2zC1 LEU 45 H -0.06 0.56 -0.17 -0.55 8.37 8.15 2d2zC1 LEU 45 HA -0.18 0.04 0.34 -0.75 4.35 3.80 2d2zC1 LEU 45 HB2 -0.70 0.10 0.06 -0.04 1.64 1.06 2d2zC1 LEU 45 HB3 -1.48 0.00 -0.11 -0.04 1.64 0.00 2d2zC1 LEU 45 HG -0.21 0.02 -0.03 -0.04 1.64 1.39 2d2zC1 LEU 45 HD13 -0.41 -0.03 -0.16 -0.04 0.93 0.29 2d2zC1 LEU 45 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.53 2d2zC1 TRP 46 H 0.25 0.48 -0.24 -0.55 7.97 7.91 2d2zC1 TRP 46 HA 0.32 0.03 0.40 -0.75 4.62 4.62 2d2zC1 TRP 46 HB2 0.20 0.14 0.11 -0.04 3.23 3.64 2d2zC1 TRP 46 HB3 0.01 0.04 0.10 -0.04 3.23 3.34 2d2zC1 TRP 46 HD1 0.08 0.04 -0.03 -0.04 7.22 7.27 2d2zC1 TRP 46 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.12 2d2zC1 TRP 46 HE3 -0.44 0.07 -0.12 -0.04 7.59 7.07 2d2zC1 TRP 46 HZ2 -0.02 -0.04 -0.09 -0.04 7.44 7.24 2d2zC1 TRP 46 HZ3 -0.33 0.11 -0.25 -0.04 7.13 6.62 2d2zC1 TRP 46 HH2 -0.07 -0.03 -0.11 -0.04 7.19 6.94 2d2zC1 LEU 47 H 0.16 0.59 -0.18 -0.55 8.37 8.38 2d2zC1 LEU 47 HA 0.10 -0.02 0.43 -0.75 4.35 4.10 2d2zC1 LEU 47 HB2 0.01 0.10 0.06 -0.04 1.64 1.77 2d2zC1 LEU 47 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.52 2d2zC1 LEU 47 HG -0.09 0.09 0.01 -0.04 1.64 1.61 2d2zC1 LEU 47 HD13 -0.11 -0.04 -0.22 -0.04 0.93 0.52 2d2zC1 LEU 47 HD23 -0.13 -0.03 -0.03 -0.04 0.89 0.66 2d2zC1 LYS 48 H 0.08 0.38 -0.31 -0.55 8.42 8.01 2d2zC1 LYS 48 HA 0.08 0.05 0.36 -0.75 4.32 4.06 2d2zC1 LYS 48 HB2 -0.02 0.08 0.13 -0.04 1.87 2.03 2d2zC1 LYS 48 HB3 -0.04 -0.04 -0.11 -0.04 1.79 1.56 2d2zC1 LYS 48 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 2d2zC1 LYS 48 HG3 -0.07 -0.13 -0.12 -0.04 1.46 1.11 2d2zC1 LYS 48 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2d2zC1 LYS 48 HD3 0.05 0.10 0.03 -0.04 1.68 1.82 2d2zC1 LYS 48 HE2 0.00 -0.20 -0.04 -0.04 2.99 2.71 2d2zC1 LYS 48 HE3 -0.03 -0.11 -0.21 -0.04 2.99 2.60 2d2zC1 GLY 49 H 0.18 0.27 -0.29 -0.55 8.43 8.05 2d2zC1 GLY 49 HA2 0.18 -0.02 0.28 -0.51 4.01 3.94 2d2zC1 GLY 49 HA3 0.19 0.12 0.71 -0.51 4.01 4.52 2d2zC1 VAL 50 H 0.16 0.25 0.09 -0.55 8.24 8.20 2d2zC1 VAL 50 HA 0.22 0.18 0.87 -0.75 4.13 4.65 2d2zC1 VAL 50 HB -0.26 0.06 -0.19 -0.04 2.12 1.69 2d2zC1 VAL 50 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 2d2zC1 VAL 50 HG23 -0.05 0.06 0.02 -0.04 0.95 0.95 2d2zC1 VAL 51 H 0.09 0.14 0.14 -0.55 8.24 8.05 2d2zC1 VAL 51 HA 0.00 0.08 0.61 -0.75 4.13 4.06 2d2zC1 VAL 51 HB -0.00 0.03 0.11 -0.04 2.12 2.21 2d2zC1 VAL 51 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.82 2d2zC1 VAL 51 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2d2zC1 PHE 52 H -0.26 0.35 0.29 -0.55 8.34 8.17 2d2zC1 PHE 52 HA -0.13 0.14 0.55 -0.75 4.62 4.43 2d2zC1 PHE 52 HB2 -0.13 -0.07 -0.03 -0.04 3.15 2.88 2d2zC1 PHE 52 HB3 -0.10 0.13 -0.32 -0.04 3.06 2.74 2d2zC1 PHE 52 HD2 -0.14 0.18 -0.28 -0.04 7.28 6.99 2d2zC1 PHE 52 HE2 -0.22 0.00 -0.19 -0.04 7.38 6.93 2d2zC1 PHE 52 HZ 0.28 0.02 -0.09 -0.04 7.32 7.49 2d2zC1 SER 53 H -0.05 0.43 0.35 -0.55 8.46 8.64 2d2zC1 SER 53 HA -0.45 0.19 0.92 -0.75 4.49 4.40 2d2zC1 SER 53 HB2 -0.22 0.02 0.10 -0.04 3.95 3.81 2d2zC1 SER 53 HB3 -0.20 0.03 -0.06 -0.04 3.93 3.66 2d2zC1 VAL 54 H -0.30 0.23 0.20 -0.55 8.24 7.81 2d2zC1 VAL 54 HA -0.33 0.24 1.14 -0.75 4.13 4.43 2d2zC1 VAL 54 HB -0.36 -0.00 0.07 -0.04 2.12 1.78 2d2zC1 VAL 54 HG13 -0.38 -0.01 -0.22 -0.04 0.97 0.32 2d2zC1 VAL 54 HG23 -0.71 0.00 -0.18 -0.04 0.95 0.02 2d2zC1 THR 55 H -0.39 0.94 0.39 -0.55 8.28 8.68 2d2zC1 THR 55 HA -0.13 0.14 0.95 -0.75 4.39 4.60 2d2zC1 THR 55 HB -0.40 -0.01 0.08 -0.04 4.32 3.95 2d2zC1 THR 55 HG23 0.12 0.00 -0.20 -0.04 1.22 1.11 2d2zC1 THR 56 H -0.04 0.18 0.11 -0.55 8.28 7.98 2d2zC1 THR 56 HA -0.01 0.08 0.54 -0.75 4.39 4.24 2d2zC1 THR 56 HB 0.01 -0.03 -0.21 -0.04 4.32 4.05 2d2zC1 THR 56 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 2d2zC1 VAL 57 H 0.03 0.90 0.38 -0.55 8.24 9.01 2d2zC1 VAL 57 HA 0.06 0.14 0.84 -0.75 4.13 4.42 2d2zC1 VAL 57 HB 0.05 -0.03 0.07 -0.04 2.12 2.16 2d2zC1 VAL 57 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 2d2zC1 VAL 57 HG23 0.14 0.03 -0.11 -0.04 0.95 0.97 2d2zC1 ASP 58 H 0.04 0.25 0.07 -0.55 8.40 8.21 2d2zC1 ASP 58 HA 0.03 0.04 0.65 -0.75 4.63 4.59 2d2zC1 ASP 58 HB2 0.02 0.19 0.10 -0.04 2.71 2.98 2d2zC1 ASP 58 HB3 0.02 0.11 0.07 -0.04 2.70 2.86 2d2zC1 LEU 59 H 0.03 0.23 0.06 -0.55 8.37 8.14 2d2zC1 LEU 59 HA 0.03 0.06 0.26 -0.75 4.35 3.94 2d2zC1 LEU 59 HB2 0.04 -0.00 0.07 -0.04 1.64 1.71 2d2zC1 LEU 59 HB3 0.06 0.01 0.05 -0.04 1.64 1.72 2d2zC1 LEU 59 HG 0.00 0.03 0.10 -0.04 1.64 1.73 2d2zC1 LEU 59 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 2d2zC1 LEU 59 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2d2zC1 LYS 60 H 0.03 0.06 -0.43 -0.55 8.42 7.52 2d2zC1 LYS 60 HA 0.02 0.10 0.62 -0.75 4.32 4.30 2d2zC1 ARG 61 H 0.02 0.28 -0.04 -0.55 8.46 8.17 2d2zC1 LYS 62 H 0.01 0.01 0.10 -0.55 8.42 7.98 2d2zC1 LYS 62 HA 0.02 0.12 0.31 -0.75 4.32 4.02 2d2zC1 ALA 64 H 0.01 0.14 0.16 -0.55 8.40 8.17 2d2zC1 ASP 65 H 0.02 0.09 -0.10 -0.55 8.40 7.85 2d2zC1 LEU 66 H 0.01 0.28 -0.92 -0.55 8.37 7.19 2d2zC1 LEU 66 HA -0.03 0.13 0.63 -0.75 4.35 4.33 2d2zC1 LEU 66 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.59 2d2zC1 LEU 66 HB3 -0.04 0.05 -0.17 -0.04 1.64 1.44 2d2zC1 LEU 66 HG 0.02 0.10 -0.12 -0.04 1.64 1.59 2d2zC1 LEU 66 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 2d2zC1 LEU 66 HD23 0.08 -0.05 -0.24 -0.04 0.89 0.63 2d2zC1 GLN 67 H -0.01 0.41 -0.04 -0.55 8.47 8.28 2d2zC1 GLN 67 HA -0.02 0.15 0.79 -0.75 4.36 4.51 2d2zC1 ASN 68 H -0.04 0.09 -0.27 -0.55 8.53 7.77 2d2zC1 LEU 69 H -0.07 0.19 -0.38 -0.55 8.37 7.56 2d2zC1 LEU 69 HA -0.10 0.14 0.74 -0.75 4.35 4.37 2d2zC1 LEU 69 HB2 -0.17 0.06 -0.08 -0.04 1.64 1.42 2d2zC1 LEU 69 HB3 -0.25 -0.03 0.03 -0.04 1.64 1.35 2d2zC1 LEU 69 HG -0.11 -0.12 -0.35 -0.04 1.64 1.01 2d2zC1 LEU 69 HD13 -0.27 0.01 -0.04 -0.04 0.93 0.58 2d2zC1 LEU 69 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.54 2d2zC1 ALA 70 H -0.12 0.08 0.09 -0.55 8.40 7.90 2d2zC1 ALA 70 HA -0.06 0.12 0.44 -0.75 4.34 4.08 2d2zC1 ALA 70 HB3 -0.08 0.01 0.03 -0.04 1.41 1.34 2d2zC1 PRO 71 HA -0.05 0.01 0.46 -0.51 4.44 4.35 2d2zC1 PRO 71 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 2d2zC1 PRO 71 HB3 -0.04 0.04 0.11 -0.04 2.02 2.10 2d2zC1 PRO 71 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 2d2zC1 PRO 71 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 2d2zC1 PRO 71 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 2d2zC1 PRO 71 HD3 -0.04 0.17 0.19 -0.04 3.65 3.92 2d2zC1 GLY 72 H -0.05 0.12 0.14 -0.55 8.43 8.10 2d2zC1 GLY 72 HA2 -0.05 -0.02 0.29 -0.51 4.01 3.72 2d2zC1 GLY 72 HA3 -0.06 0.21 0.83 -0.51 4.01 4.49 2d2zC1 THR 73 H -0.11 0.27 -0.02 -0.55 8.28 7.87 2d2zC1 THR 73 HA -0.21 0.12 0.76 -0.75 4.39 4.30 2d2zC1 THR 73 HB -0.78 -0.02 -0.02 -0.04 4.32 3.46 2d2zC1 THR 73 HG23 -0.24 -0.01 -0.16 -0.04 1.22 0.77 2d2zC1 HIS 74 H 0.06 0.27 -0.06 -0.55 8.41 8.14 2d2zC1 HIS 74 HA 0.02 0.16 0.70 -0.75 4.63 4.76 2d2zC1 HIS 74 HB2 -0.01 -0.09 -0.11 -0.04 3.26 3.00 2d2zC1 HIS 74 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.15 2d2zC1 HIS 74 HD2 0.06 0.05 -0.02 -0.04 6.97 7.01 2d2zC1 HIS 74 HE1 0.03 -0.03 0.03 -0.04 7.75 7.73 2d2zC1 PRO 75 HA 0.33 0.03 0.46 -0.51 4.44 4.75 2d2zC1 PRO 75 HB2 0.03 -0.07 -0.12 -0.04 2.28 2.07 2d2zC1 PRO 75 HB3 0.09 0.07 -0.13 -0.04 2.02 2.02 2d2zC1 PRO 75 HG2 -0.26 -0.00 0.04 -0.04 2.03 1.77 2d2zC1 PRO 75 HG3 -0.08 0.04 -0.04 -0.04 2.03 1.91 2d2zC1 PRO 75 HD2 -0.71 0.07 0.19 -0.04 3.68 3.19 2d2zC1 PRO 75 HD3 0.01 0.18 0.05 -0.04 3.65 3.85 2d2zC1 PRO 76 HA 0.07 0.30 0.59 -0.51 4.44 4.89 2d2zC1 PRO 76 HB2 0.08 0.08 -0.01 -0.04 2.28 2.39 2d2zC1 PRO 76 HB3 0.10 -0.09 0.13 -0.04 2.02 2.12 2d2zC1 PRO 76 HG2 0.13 -0.03 0.10 -0.04 2.03 2.18 2d2zC1 PRO 76 HG3 0.21 -0.09 -0.22 -0.04 2.03 1.88 2d2zC1 PRO 76 HD2 0.15 0.07 0.30 -0.04 3.68 4.16 2d2zC1 PRO 76 HD3 0.21 -0.02 0.22 -0.04 3.65 4.03 2d2zC1 PHE 77 H -0.14 0.44 0.38 -0.55 8.34 8.47 2d2zC1 PHE 77 HA 0.06 0.11 0.69 -0.75 4.62 4.72 2d2zC1 PHE 77 HB2 0.03 0.13 0.13 -0.04 3.15 3.40 2d2zC1 PHE 77 HB3 0.03 0.08 -0.09 -0.04 3.06 3.04 2d2zC1 PHE 77 HD2 0.02 0.06 -0.40 -0.04 7.28 6.92 2d2zC1 PHE 77 HE2 -0.38 0.00 -0.20 -0.04 7.38 6.76 2d2zC1 PHE 77 HZ -0.74 0.02 -0.12 -0.04 7.32 6.44 2d2zC1 ILE 78 H 0.26 0.56 0.36 -0.55 8.25 8.87 2d2zC1 ILE 78 HA 0.10 0.32 1.24 -0.75 4.18 5.09 2d2zC1 ILE 78 HB 0.08 0.01 0.10 -0.04 1.89 2.04 2d2zC1 ILE 78 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.54 2d2zC1 ILE 78 HG13 0.17 -0.01 -0.49 -0.04 1.21 0.83 2d2zC1 ILE 78 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 2d2zC1 ILE 78 HD13 0.24 0.01 -0.16 -0.04 0.88 0.93 2d2zC1 THR 79 H 0.13 0.38 0.32 -0.55 8.28 8.57 2d2zC1 THR 79 HA 0.20 0.30 0.60 -0.75 4.39 4.74 2d2zC1 THR 79 HB 0.31 0.03 0.04 -0.04 4.32 4.66 2d2zC1 THR 79 HG23 0.09 -0.08 -0.19 -0.04 1.22 0.99 2d2zC1 PHE 80 H 0.22 0.67 0.08 -0.55 8.34 8.76 2d2zC1 PHE 80 HA 0.08 0.27 0.94 -0.75 4.62 5.16 2d2zC1 PHE 80 HB2 0.11 -0.03 -0.09 -0.04 3.15 3.10 2d2zC1 PHE 80 HB3 0.06 0.01 0.14 -0.04 3.06 3.23 2d2zC1 PHE 80 HD2 0.20 -0.03 -0.17 -0.04 7.28 7.24 2d2zC1 PHE 80 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 2d2zC1 PHE 80 HZ -0.04 0.08 -0.08 -0.04 7.32 7.24 2d2zC1 ASN 81 H -0.15 0.97 0.27 -0.55 8.53 9.07 2d2zC1 ASN 81 HA -0.02 -0.00 0.39 -0.75 4.76 4.37 2d2zC1 ASN 81 HB2 0.21 0.17 0.03 -0.04 2.88 3.24 2d2zC1 ASN 81 HB3 0.07 0.01 0.23 -0.04 2.79 3.06 2d2zC1 ASN 81 HD21 0.06 0.05 -0.02 -0.04 7.03 7.08 2d2zC1 ASN 81 HD22 0.29 0.05 -0.06 -0.04 7.74 7.98 2d2zC1 SER 82 H 0.06 0.10 -0.30 -0.55 8.46 7.78 2d2zC1 SER 82 HA 0.08 -0.02 0.17 -0.75 4.49 3.97 2d2zC1 SER 82 HB2 0.05 -0.03 0.08 -0.04 3.95 4.00 2d2zC1 SER 82 HB3 0.04 -0.07 -0.27 -0.04 3.93 3.60 2d2zC1 GLU 83 H 0.12 0.46 -0.65 -0.55 8.60 7.98 2d2zC1 GLU 83 HA 0.04 0.12 0.78 -0.75 4.29 4.47 2d2zC1 GLU 83 HB2 0.06 0.04 0.04 -0.04 2.09 2.19 2d2zC1 GLU 83 HB3 0.08 0.05 0.10 -0.04 1.99 2.18 2d2zC1 GLU 83 HG2 -0.02 0.14 -0.30 -0.04 2.34 2.11 2d2zC1 GLU 83 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2d2zC1 VAL 84 H 0.03 0.13 0.17 -0.55 8.24 8.01 2d2zC1 VAL 84 HA 0.15 0.25 0.60 -0.75 4.13 4.38 2d2zC1 VAL 84 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 2d2zC1 VAL 84 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.62 2d2zC1 VAL 84 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 2d2zC1 LYS 85 H 0.15 0.73 0.36 -0.55 8.42 9.11 2d2zC1 LYS 85 HA -0.07 0.13 0.85 -0.75 4.32 4.48 2d2zC1 LYS 85 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 2d2zC1 LYS 85 HB3 -0.00 -0.07 -0.04 -0.04 1.79 1.63 2d2zC1 LYS 85 HG2 -0.52 -0.02 -0.08 -0.04 1.46 0.81 2d2zC1 LYS 85 HG3 -0.32 0.01 -0.01 -0.04 1.46 1.09 2d2zC1 LYS 85 HD2 -0.22 0.12 -0.25 -0.04 1.69 1.30 2d2zC1 LYS 85 HD3 -0.22 0.03 -0.19 -0.04 1.68 1.26 2d2zC1 LYS 85 HE2 -0.49 0.01 -0.07 -0.04 2.99 2.40 2d2zC1 LYS 85 HE3 -1.79 -0.00 -0.06 -0.04 2.99 1.09 2d2zC1 THR 86 H -0.03 0.19 0.14 -0.55 8.28 8.04 2d2zC1 THR 86 HA 0.10 0.21 1.02 -0.75 4.39 4.97 2d2zC1 THR 86 HB -0.04 0.01 -0.09 -0.04 4.32 4.16 2d2zC1 THR 86 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 2d2zC1 ASP 87 H 0.04 0.24 0.18 -0.55 8.40 8.32 2d2zC1 ASP 87 HA -0.01 0.02 0.48 -0.75 4.63 4.36 2d2zC1 ASP 87 HB2 -0.02 0.06 -0.10 -0.04 2.71 2.62 2d2zC1 ASP 87 HB3 -0.01 0.24 0.43 -0.04 2.70 3.32 2d2zC1 VAL 88 H -0.02 0.21 0.17 -0.55 8.24 8.05 2d2zC1 VAL 88 HA 0.06 0.10 0.29 -0.75 4.13 3.83 2d2zC1 VAL 88 HB 0.02 0.06 0.17 -0.04 2.12 2.33 2d2zC1 VAL 88 HG13 -0.06 0.00 0.01 -0.04 0.97 0.88 2d2zC1 VAL 88 HG23 0.16 0.01 0.03 -0.04 0.95 1.10 2d2zC1 ASN 89 H -0.01 0.09 -0.15 -0.55 8.53 7.91 2d2zC1 ASN 89 HA 0.03 0.10 0.44 -0.75 4.76 4.57 2d2zC1 ASN 89 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.87 2d2zC1 ASN 89 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 2d2zC1 ASN 89 HD21 -0.03 0.03 0.02 -0.04 7.03 7.02 2d2zC1 ASN 89 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 2d2zC1 LYS 90 H 0.01 0.14 -0.21 -0.55 8.42 7.80 2d2zC1 LYS 90 HA 0.03 0.04 0.46 -0.75 4.32 4.09 2d2zC1 LYS 90 HB2 -0.00 0.38 0.28 -0.04 1.87 2.48 2d2zC1 LYS 90 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.78 2d2zC1 LYS 90 HG2 -0.01 -0.15 0.06 -0.04 1.46 1.33 2d2zC1 LYS 90 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 2d2zC1 LYS 90 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 2d2zC1 LYS 90 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2d2zC1 LYS 90 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2d2zC1 LYS 90 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 2d2zC1 ILE 91 H 0.04 0.57 -0.14 -0.55 8.25 8.16 2d2zC1 ILE 91 HA 0.10 0.04 0.28 -0.75 4.18 3.84 2d2zC1 ILE 91 HB 0.07 0.04 -0.01 -0.04 1.89 1.95 2d2zC1 ILE 91 HG12 0.06 0.10 -0.55 -0.04 1.49 1.05 2d2zC1 ILE 91 HG13 0.09 -0.02 -0.25 -0.04 1.21 0.98 2d2zC1 ILE 91 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 2d2zC1 ILE 91 HD13 0.02 -0.04 -0.46 -0.04 0.88 0.35 2d2zC1 GLU 92 H 0.06 0.57 -0.15 -0.55 8.60 8.53 2d2zC1 GLU 92 HA 0.04 0.02 0.28 -0.75 4.29 3.88 2d2zC1 GLU 92 HB2 0.05 0.02 0.08 -0.04 2.09 2.19 2d2zC1 GLU 92 HB3 0.04 0.07 0.12 -0.04 1.99 2.18 2d2zC1 GLU 92 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.01 2d2zC1 GLU 92 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 2d2zC1 GLU 93 H 0.05 0.45 -0.24 -0.55 8.60 8.31 2d2zC1 GLU 93 HA 0.02 -0.02 0.36 -0.75 4.29 3.90 2d2zC1 GLU 93 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 2d2zC1 GLU 93 HB3 0.06 0.10 0.15 -0.04 1.99 2.26 2d2zC1 GLU 93 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 2d2zC1 GLU 93 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2d2zC1 PHE 94 H 0.17 0.65 -0.11 -0.55 8.34 8.50 2d2zC1 PHE 94 HA -0.07 -0.02 0.37 -0.75 4.62 4.14 2d2zC1 PHE 94 HB2 -0.07 0.02 0.10 -0.04 3.15 3.16 2d2zC1 PHE 94 HB3 -0.06 0.08 0.16 -0.04 3.06 3.20 2d2zC1 PHE 94 HD2 -0.14 -0.00 -0.07 -0.04 7.28 7.02 2d2zC1 PHE 94 HE2 -0.94 -0.01 -0.06 -0.04 7.38 6.33 2d2zC1 PHE 94 HZ -0.88 0.01 -0.05 -0.04 7.32 6.37 2d2zC1 LEU 95 H 0.09 0.75 -0.09 -0.55 8.37 8.58 2d2zC1 LEU 95 HA -0.17 -0.01 0.38 -0.75 4.35 3.79 2d2zC1 LEU 95 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 2d2zC1 LEU 95 HB3 -0.02 0.00 -0.08 -0.04 1.64 1.50 2d2zC1 LEU 95 HG 0.16 0.12 -0.04 -0.04 1.64 1.85 2d2zC1 LEU 95 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2d2zC1 LEU 95 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.93 2d2zC1 GLU 96 H -0.03 0.62 -0.10 -0.55 8.60 8.54 2d2zC1 GLU 96 HA -0.03 0.06 0.39 -0.75 4.29 3.96 2d2zC1 GLU 96 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.03 2d2zC1 GLU 96 HB3 -0.02 0.11 0.15 -0.04 1.99 2.19 2d2zC1 GLU 96 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.19 2d2zC1 GLU 96 HG3 -0.02 0.09 -0.26 -0.04 2.34 2.11 2d2zC1 GLU 97 H -0.11 0.44 -0.24 -0.55 8.60 8.15 2d2zC1 GLU 97 HA -0.06 0.06 0.49 -0.75 4.29 4.02 2d2zC1 GLU 97 HB2 -0.06 -0.05 0.06 -0.04 2.09 2.00 2d2zC1 GLU 97 HB3 -0.15 0.06 0.10 -0.04 1.99 1.96 2d2zC1 GLU 97 HG2 -0.09 0.03 -0.20 -0.04 2.34 2.04 2d2zC1 GLU 97 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 2d2zC1 VAL 98 H -0.37 0.53 -0.00 -0.55 8.24 7.86 2d2zC1 VAL 98 HA -0.16 0.08 0.62 -0.75 4.13 3.91 2d2zC1 VAL 98 HB -0.27 -0.05 0.04 -0.04 2.12 1.79 2d2zC1 VAL 98 HG13 -0.94 0.01 0.02 -0.04 0.97 0.02 2d2zC1 VAL 98 HG23 -0.58 0.05 -0.05 -0.04 0.95 0.34 2d2zC1 LEU 99 H -0.14 0.50 -0.17 -0.55 8.37 8.01 2d2zC1 LEU 99 HA -0.05 0.09 0.68 -0.75 4.35 4.32 2d2zC1 LEU 99 HB2 -0.14 0.13 0.16 -0.04 1.64 1.75 2d2zC1 LEU 99 HB3 -0.52 -0.01 0.03 -0.04 1.64 1.10 2d2zC1 LEU 99 HG -0.12 -0.07 -0.02 -0.04 1.64 1.39 2d2zC1 LEU 99 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.61 2d2zC1 LEU 99 HD23 -0.48 0.01 -0.10 -0.04 0.89 0.27 2d2zC1 CYS 100 H 0.14 0.26 -0.23 -0.55 8.50 8.12 2d2zC1 CYS 100 HA 0.07 0.20 0.72 -0.75 4.58 4.82 2d2zC1 CYS 100 HB2 0.03 0.02 0.11 -0.04 2.97 3.09 2d2zC1 CYS 100 HB3 0.01 0.05 -0.00 -0.04 2.97 2.99 2d2zC1 PRO 101 HA 0.01 0.19 0.40 -0.51 4.44 4.52 2d2zC1 PRO 101 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 2d2zC1 PRO 101 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2d2zC1 PRO 101 HG2 0.02 -0.07 0.14 -0.04 2.03 2.07 2d2zC1 PRO 101 HG3 0.04 0.06 0.15 -0.04 2.03 2.23 2d2zC1 PRO 101 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 2d2zC1 PRO 101 HD3 0.04 0.16 0.19 -0.04 3.65 4.00 2d2zC1 PRO 102 HA -0.02 0.07 0.34 -0.51 4.44 4.33 2d2zC1 PRO 102 HB2 -0.03 0.04 0.03 -0.04 2.28 2.27 2d2zC1 PRO 102 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2d2zC1 PRO 102 HG2 -0.04 0.06 0.04 -0.04 2.03 2.04 2d2zC1 PRO 102 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.03 2d2zC1 PRO 102 HD2 -0.02 0.12 0.35 -0.04 3.68 4.09 2d2zC1 PRO 102 HD3 -0.01 0.05 0.16 -0.04 3.65 3.81 2d2zC1 LYS 103 H -0.11 0.18 -0.04 -0.55 8.42 7.90 2d2zC1 LYS 103 HA -0.26 -0.04 0.39 -0.75 4.32 3.66 2d2zC1 LYS 103 HB2 -0.22 -0.01 0.13 -0.04 1.87 1.73 2d2zC1 LYS 103 HB3 -1.05 0.09 0.03 -0.04 1.79 0.82 2d2zC1 LYS 103 HG2 -0.22 -0.09 0.06 -0.04 1.46 1.17 2d2zC1 LYS 103 HG3 -0.23 0.06 0.04 -0.04 1.46 1.29 2d2zC1 LYS 103 HD2 -1.21 0.03 -0.05 -0.04 1.69 0.42 2d2zC1 LYS 103 HD3 -0.49 -0.00 0.07 -0.04 1.68 1.21 2d2zC1 LYS 103 HE2 -0.09 -0.05 0.02 -0.04 2.99 2.83 2d2zC1 LYS 103 HE3 -0.12 -0.08 0.03 -0.04 2.99 2.77 2d2zC1 TYR 104 H -0.07 0.45 -0.18 -0.55 8.29 7.94 2d2zC1 TYR 104 HA 0.02 0.26 0.86 -0.75 4.56 4.95 2d2zC1 TYR 104 HB2 0.01 0.09 -0.46 -0.04 3.06 2.66 2d2zC1 TYR 104 HB3 0.02 0.13 -0.01 -0.04 2.98 3.08 2d2zC1 TYR 104 HD2 0.02 0.14 -0.23 -0.04 7.15 7.04 2d2zC1 TYR 104 HE2 0.03 -0.00 0.02 -0.04 6.85 6.85 2d2zC1 LEU 105 H 0.14 0.36 0.14 -0.55 8.37 8.46 2d2zC1 LEU 105 HA 0.05 0.03 0.66 -0.75 4.35 4.33 2d2zC1 LEU 105 HB2 0.04 0.05 -0.10 -0.04 1.64 1.58 2d2zC1 LEU 105 HB3 0.04 -0.08 0.05 -0.04 1.64 1.62 2d2zC1 LEU 105 HG 0.08 0.12 0.07 -0.04 1.64 1.87 2d2zC1 LEU 105 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.89 2d2zC1 LEU 105 HD23 0.08 -0.03 0.04 -0.04 0.89 0.94 2d2zC1 LYS 106 H 0.03 0.05 0.18 -0.55 8.42 8.13 2d2zC1 LYS 106 HA 0.02 0.16 0.56 -0.75 4.32 4.31 2d2zC1 LYS 106 HB2 0.02 0.06 0.18 -0.04 1.87 2.08 2d2zC1 LYS 106 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2d2zC1 LYS 106 HG2 0.00 -0.08 -0.09 -0.04 1.46 1.25 2d2zC1 LYS 106 HG3 0.00 0.04 0.12 -0.04 1.46 1.58 2d2zC1 LYS 106 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2d2zC1 LYS 106 HD3 0.00 0.05 0.04 -0.04 1.68 1.73 2d2zC1 LYS 106 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.95 2d2zC1 LYS 106 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 2d2zC1 LEU 107 H 0.01 0.14 0.20 -0.55 8.37 8.17 2d2zC1 LEU 107 HA 0.00 0.29 0.88 -0.75 4.35 4.77 2d2zC1 LEU 107 HB2 0.00 0.01 0.02 -0.04 1.64 1.63 2d2zC1 LEU 107 HB3 -0.01 -0.26 0.04 -0.04 1.64 1.37 2d2zC1 LEU 107 HG 0.02 0.32 -0.23 -0.04 1.64 1.70 2d2zC1 LEU 107 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2d2zC1 LEU 107 HD23 -0.00 0.03 -0.23 -0.04 0.89 0.65 2d2zC1 SER 108 H 0.00 0.09 0.03 -0.55 8.46 8.03 2d2zC1 SER 108 HA 0.00 -0.02 0.42 -0.75 4.49 4.14 2d2zC1 SER 108 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 2d2zC1 SER 108 HB3 -0.00 0.11 -0.02 -0.04 3.93 3.97 2d2zC1 PRO 109 HA 0.01 0.11 0.49 -0.51 4.44 4.54 2d2zC1 PRO 109 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 2d2zC1 PRO 109 HB3 0.04 -0.09 0.09 -0.04 2.02 2.02 2d2zC1 PRO 109 HG2 0.02 0.09 -0.02 -0.04 2.03 2.07 2d2zC1 PRO 109 HG3 0.02 -0.03 0.00 -0.04 2.03 1.98 2d2zC1 PRO 109 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 2d2zC1 PRO 109 HD3 0.01 -0.05 0.24 -0.04 3.65 3.81 2d2zC1 LYS 110 H -0.05 0.10 0.16 -0.55 8.42 8.08 2d2zC1 LYS 110 HA -0.11 0.17 0.54 -0.75 4.32 4.17 2d2zC1 LYS 110 HB2 -0.36 -0.01 0.16 -0.04 1.87 1.62 2d2zC1 LYS 110 HB3 -0.38 0.00 0.02 -0.04 1.79 1.39 2d2zC1 LYS 110 HG2 -0.09 0.03 0.02 -0.04 1.46 1.38 2d2zC1 LYS 110 HG3 -0.06 0.02 0.02 -0.04 1.46 1.40 2d2zC1 LYS 110 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.57 2d2zC1 LYS 110 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 2d2zC1 LYS 110 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2d2zC1 LYS 110 HE3 -0.03 0.04 0.07 -0.04 2.99 3.03 2d2zC1 HIS 111 H -0.04 0.04 0.02 -0.55 8.41 7.89 2d2zC1 HIS 111 HA 0.04 0.26 0.81 -0.75 4.63 4.98 2d2zC1 HIS 111 HB2 0.10 -0.05 0.17 -0.04 3.26 3.45 2d2zC1 HIS 111 HB3 0.09 -0.00 0.06 -0.04 3.20 3.30 2d2zC1 HIS 111 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 2d2zC1 HIS 111 HE1 0.01 0.07 0.00 -0.04 7.75 7.79 2d2zC1 PRO 112 HA 0.03 0.08 0.36 -0.51 4.44 4.40 2d2zC1 PRO 112 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 2d2zC1 PRO 112 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2d2zC1 PRO 112 HG2 0.06 -0.05 0.11 -0.04 2.03 2.11 2d2zC1 PRO 112 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 2d2zC1 PRO 112 HD2 0.11 0.09 0.30 -0.04 3.68 4.14 2d2zC1 PRO 112 HD3 0.03 0.28 0.19 -0.04 3.65 4.12 2d2zC1 GLU 113 H 0.08 0.16 -0.22 -0.55 8.60 8.07 2d2zC1 GLU 113 HA -0.07 0.06 0.37 -0.75 4.29 3.90 2d2zC1 GLU 113 HB2 -0.19 0.04 0.04 -0.04 2.09 1.94 2d2zC1 GLU 113 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 2d2zC1 GLU 113 HG2 0.21 0.02 -0.06 -0.04 2.34 2.47 2d2zC1 GLU 113 HG3 0.18 0.09 0.00 -0.04 2.34 2.58 2d2zC1 SER 114 H 0.07 0.54 -0.46 -0.55 8.46 8.07 2d2zC1 SER 114 HA -0.10 0.11 0.44 -0.75 4.49 4.19 2d2zC1 SER 114 HB2 0.10 0.18 0.09 -0.04 3.95 4.29 2d2zC1 SER 114 HB3 0.09 -0.15 -0.06 -0.04 3.93 3.77 2d2zC1 ASN 115 H -0.01 0.43 -0.13 -0.55 8.53 8.27 2d2zC1 ASN 115 HA -0.01 0.02 0.44 -0.75 4.76 4.46 2d2zC1 ASN 115 HB2 -0.01 0.17 0.09 -0.04 2.88 3.09 2d2zC1 ASN 115 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.81 2d2zC1 ASN 115 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 2d2zC1 ASN 115 HD22 0.01 0.10 0.07 -0.04 7.74 7.87 2d2zC1 THR 116 H -0.11 0.20 -0.49 -0.55 8.28 7.34 2d2zC1 THR 116 HA -0.04 0.21 0.95 -0.75 4.39 4.77 2d2zC1 THR 116 HB -0.05 -0.07 0.04 -0.04 4.32 4.20 2d2zC1 THR 116 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.02 2d2zC1 ALA 117 H -0.22 0.25 -0.05 -0.55 8.40 7.83 2d2zC1 ALA 117 HA -0.19 -0.04 0.42 -0.75 4.34 3.77 2d2zC1 ALA 117 HB3 -0.42 0.06 0.12 -0.04 1.41 1.13 2d2zC1 GLY 118 H -0.05 0.13 0.20 -0.55 8.43 8.17 2d2zC1 GLY 118 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 2d2zC1 GLY 118 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2d2zC1 MET 119 H -0.01 0.59 -0.48 -0.55 8.47 8.02 2d2zC1 MET 119 HA 0.04 0.07 0.32 -0.75 4.52 4.20 2d2zC1 MET 119 HB2 0.00 0.14 0.10 -0.04 2.15 2.35 2d2zC1 MET 119 HB3 0.03 -0.06 0.11 -0.04 2.03 2.07 2d2zC1 MET 119 HG2 -0.01 0.06 -0.27 -0.04 2.63 2.38 2d2zC1 MET 119 HG3 0.00 0.06 0.10 -0.04 2.56 2.69 2d2zC1 MET 119 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 2d2zC1 ASP 120 H 0.03 0.05 -0.50 -0.55 8.40 7.43 2d2zC1 ASP 120 HA 0.07 0.20 0.83 -0.75 4.63 4.98 2d2zC1 ASP 120 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 2d2zC1 ASP 120 HB3 0.03 0.06 -0.00 -0.04 2.70 2.74 2d2zC1 ILE 121 H 0.07 0.49 -0.10 -0.55 8.25 8.16 2d2zC1 ILE 121 HA 0.06 0.04 0.35 -0.75 4.18 3.88 2d2zC1 ILE 121 HB 0.10 0.08 0.13 -0.04 1.89 2.16 2d2zC1 ILE 121 HG12 0.03 -0.06 -0.15 -0.04 1.49 1.27 2d2zC1 ILE 121 HG13 0.04 -0.05 0.14 -0.04 1.21 1.30 2d2zC1 ILE 121 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 2d2zC1 ILE 121 HD13 0.03 0.01 0.04 -0.04 0.88 0.93 2d2zC1 PHE 122 H 0.27 0.22 -0.14 -0.55 8.34 8.13 2d2zC1 PHE 122 HA 0.20 0.08 0.34 -0.75 4.62 4.48 2d2zC1 PHE 122 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 2d2zC1 PHE 122 HB3 0.12 0.03 0.02 -0.04 3.06 3.18 2d2zC1 PHE 122 HD2 0.08 0.02 -0.05 -0.04 7.28 7.29 2d2zC1 PHE 122 HE2 0.11 0.02 0.01 -0.04 7.38 7.47 2d2zC1 PHE 122 HZ 0.28 0.02 -0.01 -0.04 7.32 7.56 2d2zC1 ALA 123 H 0.22 0.16 -0.28 -0.55 8.40 7.96 2d2zC1 ALA 123 HA 0.10 0.05 0.40 -0.75 4.34 4.14 2d2zC1 ALA 123 HB3 0.09 0.04 0.07 -0.04 1.41 1.57 2d2zC1 LYS 124 H 0.06 0.45 -0.13 -0.55 8.42 8.25 2d2zC1 LYS 124 HA -0.00 0.02 0.47 -0.75 4.32 4.05 2d2zC1 LYS 124 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 2d2zC1 LYS 124 HB3 -0.03 -0.03 -0.10 -0.04 1.79 1.59 2d2zC1 LYS 124 HG2 -0.01 0.08 -0.16 -0.04 1.46 1.32 2d2zC1 LYS 124 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 2d2zC1 LYS 124 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 2d2zC1 LYS 124 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 2d2zC1 LYS 124 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2d2zC1 LYS 124 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2d2zC1 PHE 125 H 0.12 0.55 -0.15 -0.55 8.34 8.30 2d2zC1 PHE 125 HA -0.03 0.02 0.46 -0.75 4.62 4.31 2d2zC1 PHE 125 HB2 -0.11 -0.06 0.08 -0.04 3.15 3.02 2d2zC1 PHE 125 HB3 -0.19 0.11 0.20 -0.04 3.06 3.14 2d2zC1 PHE 125 HD2 -0.50 0.04 0.03 -0.04 7.28 6.81 2d2zC1 PHE 125 HE2 -0.36 -0.01 -0.10 -0.04 7.38 6.86 2d2zC1 PHE 125 HZ -0.63 0.02 -0.11 -0.04 7.32 6.55 2d2zC1 SER 126 H -0.25 0.49 -0.14 -0.55 8.46 8.01 2d2zC1 SER 126 HA -0.88 0.04 0.36 -0.75 4.49 3.26 2d2zC1 SER 126 HB2 -0.14 0.07 0.14 -0.04 3.95 3.99 2d2zC1 SER 126 HB3 -0.18 -0.02 0.00 -0.04 3.93 3.70 2d2zC1 ALA 127 H -0.11 0.45 -0.10 -0.55 8.40 8.09 2d2zC1 ALA 127 HA -0.08 0.04 0.42 -0.75 4.34 3.97 2d2zC1 ALA 127 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2d2zC1 TYR 128 H -0.01 0.43 -0.23 -0.55 8.29 7.94 2d2zC1 TYR 128 HA -0.10 -0.05 0.39 -0.75 4.56 4.05 2d2zC1 TYR 128 HB2 -0.12 0.01 0.05 -0.04 3.06 2.95 2d2zC1 TYR 128 HB3 -0.18 0.16 0.21 -0.04 2.98 3.12 2d2zC1 TYR 128 HD2 -0.10 -0.01 -0.01 -0.04 7.15 6.99 2d2zC1 TYR 128 HE2 -0.15 -0.03 -0.03 -0.04 6.85 6.60 2d2zC1 ILE 129 H -0.35 0.46 -0.15 -0.55 8.25 7.67 2d2zC1 ILE 129 HA -0.41 0.12 0.51 -0.75 4.18 3.64 2d2zC1 ILE 129 HB -0.77 0.15 0.10 -0.04 1.89 1.33 2d2zC1 ILE 129 HG12 -0.03 -0.07 -0.10 -0.04 1.49 1.25 2d2zC1 ILE 129 HG13 -0.15 0.04 0.05 -0.04 1.21 1.11 2d2zC1 ILE 129 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.41 2d2zC1 ILE 129 HD13 -0.12 -0.00 -0.12 -0.04 0.88 0.59 2d2zC1 LYS 130 H -0.20 0.39 -0.18 -0.55 8.42 7.87 2d2zC1 LYS 130 HA -0.12 0.22 0.71 -0.75 4.32 4.37 2d2zC1 LYS 130 HB2 -0.11 0.04 0.13 -0.04 1.87 1.89 2d2zC1 LYS 130 HB3 -0.08 -0.11 0.07 -0.04 1.79 1.63 2d2zC1 LYS 130 HG2 -0.10 0.11 0.00 -0.04 1.46 1.44 2d2zC1 LYS 130 HG3 -0.16 0.01 -0.00 -0.04 1.46 1.27 2d2zC1 LYS 130 HD2 -0.08 -0.05 -0.10 -0.04 1.69 1.42 2d2zC1 LYS 130 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.52 2d2zC1 LYS 130 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 2d2zC1 LYS 130 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 2d2zC1 ASN 131 H -0.11 0.28 -0.23 -0.55 8.53 7.93 2d2zC1 ASN 131 HA -0.05 -0.06 0.53 -0.75 4.76 4.43 2d2zC1 ASN 131 HB2 -0.03 0.01 0.11 -0.04 2.88 2.94 2d2zC1 ASN 131 HB3 -0.05 0.20 0.09 -0.04 2.79 3.00 2d2zC1 ASN 131 HD21 0.01 0.31 -0.09 -0.04 7.03 7.22 2d2zC1 ASN 131 HD22 0.00 0.08 -0.18 -0.04 7.74 7.61 2d2zC1 SER 132 H -0.03 -0.06 0.21 -0.55 8.46 8.03 2d2zC1 SER 132 HA -0.04 0.40 0.71 -0.75 4.49 4.81 2d2zC1 SER 132 HB2 -0.02 -0.02 0.24 -0.04 3.95 4.11 2d2zC1 SER 132 HB3 -0.04 0.13 -0.07 -0.04 3.93 3.92 2d2zC1 ARG 133 H -0.01 0.00 0.12 -0.55 8.46 8.01 2d2zC1 ARG 133 HA -0.00 0.30 0.81 -0.75 4.34 4.69 2d2zC1 ARG 133 HB2 -0.00 -0.03 0.18 -0.04 1.90 2.00 2d2zC1 ARG 133 HB3 0.00 -0.09 0.01 -0.04 1.80 1.68 2d2zC1 ARG 133 HG2 -0.00 0.14 0.04 -0.04 1.67 1.81 2d2zC1 ARG 133 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 2d2zC1 ARG 133 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2d2zC1 ARG 133 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 2d2zC1 PRO 134 HA 0.02 0.08 0.44 -0.51 4.44 4.47 2d2zC1 PRO 134 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 2d2zC1 PRO 134 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2d2zC1 PRO 134 HG2 0.01 0.11 0.04 -0.04 2.03 2.14 2d2zC1 PRO 134 HG3 0.01 0.01 -0.06 -0.04 2.03 1.94 2d2zC1 PRO 134 HD2 0.00 0.04 0.27 -0.04 3.68 3.96 2d2zC1 PRO 134 HD3 -0.00 0.47 0.46 -0.04 3.65 4.54 2d2zC1 GLU 135 H 0.01 0.21 -0.12 -0.55 8.60 8.15 2d2zC1 GLU 135 HA 0.02 0.11 0.52 -0.75 4.29 4.19 2d2zC1 GLU 135 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 2d2zC1 GLU 135 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2d2zC1 GLU 135 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 2d2zC1 GLU 135 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2d2zC1 ALA 136 H 0.02 0.40 -0.57 -0.55 8.40 7.69 2d2zC1 ALA 136 HA 0.02 0.16 0.88 -0.75 4.34 4.64 2d2zC1 ALA 136 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2d2zC1 ASN 137 H 0.04 0.34 -0.11 -0.55 8.53 8.25 2d2zC1 ASN 137 HA 0.10 0.13 0.42 -0.75 4.76 4.66 2d2zC1 ASN 137 HB2 0.05 0.09 0.12 -0.04 2.88 3.10 2d2zC1 ASN 137 HB3 0.07 0.02 0.19 -0.04 2.79 3.02 2d2zC1 ASN 137 HD21 0.23 0.00 -0.06 -0.04 7.03 7.16 2d2zC1 ASN 137 HD22 0.12 -0.04 -0.13 -0.04 7.74 7.65 2d2zC1 GLU 138 H 0.05 0.22 -0.04 -0.55 8.60 8.28 2d2zC1 GLU 138 HA 0.05 0.07 0.41 -0.75 4.29 4.06 2d2zC1 GLU 138 HB2 0.03 0.03 0.09 -0.04 2.09 2.21 2d2zC1 GLU 138 HB3 0.02 0.03 -0.06 -0.04 1.99 1.94 2d2zC1 GLU 138 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 2d2zC1 GLU 138 HG3 0.04 0.00 0.04 -0.04 2.34 2.37 2d2zC1 ALA 139 H 0.02 0.17 -0.32 -0.55 8.40 7.72 2d2zC1 ALA 139 HA -0.00 0.04 0.38 -0.75 4.34 4.00 2d2zC1 ALA 139 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2d2zC1 LEU 140 H 0.02 0.40 -0.19 -0.55 8.37 8.06 2d2zC1 LEU 140 HA -0.03 -0.00 0.46 -0.75 4.35 4.03 2d2zC1 LEU 140 HB2 0.16 0.16 0.21 -0.04 1.64 2.13 2d2zC1 LEU 140 HB3 0.13 -0.05 0.04 -0.04 1.64 1.72 2d2zC1 LEU 140 HG 0.03 0.09 0.10 -0.04 1.64 1.82 2d2zC1 LEU 140 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 2d2zC1 LEU 140 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.77 2d2zC1 GLU 141 H -0.07 0.66 -0.04 -0.55 8.60 8.60 2d2zC1 GLU 141 HA -1.05 0.04 0.44 -0.75 4.29 2.96 2d2zC1 GLU 141 HB2 -0.09 0.06 0.08 -0.04 2.09 2.09 2d2zC1 GLU 141 HB3 -0.05 0.07 0.15 -0.04 1.99 2.12 2d2zC1 GLU 141 HG2 0.00 -0.04 -0.20 -0.04 2.34 2.06 2d2zC1 GLU 141 HG3 -0.25 -0.02 0.02 -0.04 2.34 2.05 2d2zC1 ARG 142 H -0.07 0.65 -0.11 -0.55 8.46 8.38 2d2zC1 ARG 142 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 2d2zC1 ARG 142 HB2 -0.01 0.14 0.16 -0.04 1.90 2.14 2d2zC1 ARG 142 HB3 -0.02 0.10 0.11 -0.04 1.80 1.94 2d2zC1 ARG 142 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.57 2d2zC1 ARG 142 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2d2zC1 ARG 142 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 2d2zC1 ARG 142 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 2d2zC1 GLY 143 H -0.08 0.56 -0.22 -0.55 8.43 8.15 2d2zC1 GLY 143 HA2 -0.03 -0.01 0.42 -0.51 4.01 3.87 2d2zC1 GLY 143 HA3 -0.05 0.09 0.32 -0.51 4.01 3.86 2d2zC1 LEU 144 H -0.21 0.56 -0.15 -0.55 8.37 8.02 2d2zC1 LEU 144 HA -0.08 -0.04 0.41 -0.75 4.35 3.89 2d2zC1 LEU 144 HB2 -0.29 0.08 -0.01 -0.04 1.64 1.38 2d2zC1 LEU 144 HB3 -0.53 0.16 0.17 -0.04 1.64 1.40 2d2zC1 LEU 144 HG -0.23 -0.05 -0.26 -0.04 1.64 1.06 2d2zC1 LEU 144 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.82 2d2zC1 LEU 144 HD23 -0.64 0.01 -0.06 -0.04 0.89 0.16 2d2zC1 LEU 145 H -0.10 0.65 -0.12 -0.55 8.37 8.25 2d2zC1 LEU 145 HA 0.10 -0.03 0.39 -0.75 4.35 4.05 2d2zC1 LEU 145 HB2 0.02 0.17 0.18 -0.04 1.64 1.97 2d2zC1 LEU 145 HB3 0.06 -0.07 0.04 -0.04 1.64 1.62 2d2zC1 LEU 145 HG 0.18 0.09 0.05 -0.04 1.64 1.93 2d2zC1 LEU 145 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 2d2zC1 LEU 145 HD23 0.23 -0.02 0.05 -0.04 0.89 1.12 2d2zC1 LYS 146 H -0.02 0.47 -0.38 -0.55 8.42 7.94 2d2zC1 LYS 146 HA 0.01 0.00 0.44 -0.75 4.32 4.02 2d2zC1 LYS 146 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 2d2zC1 LYS 146 HB3 -0.01 0.20 0.19 -0.04 1.79 2.13 2d2zC1 LYS 146 HG2 0.01 -0.05 -0.17 -0.04 1.46 1.20 2d2zC1 LYS 146 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 2d2zC1 LYS 146 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2d2zC1 LYS 146 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2d2zC1 LYS 146 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2d2zC1 LYS 146 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2d2zC1 THR 147 H -0.01 0.51 -0.07 -0.55 8.28 8.17 2d2zC1 THR 147 HA 0.01 -0.01 0.43 -0.75 4.39 4.07 2d2zC1 THR 147 HB 0.02 -0.19 -0.07 -0.04 4.32 4.04 2d2zC1 THR 147 HG23 0.01 0.09 -0.03 -0.04 1.22 1.25 2d2zC1 LEU 148 H 0.02 0.57 -0.15 -0.55 8.37 8.27 2d2zC1 LEU 148 HA 0.02 -0.01 0.51 -0.75 4.35 4.12 2d2zC1 LEU 148 HB2 0.07 0.14 0.16 -0.04 1.64 1.97 2d2zC1 LEU 148 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 2d2zC1 LEU 148 HG 0.04 0.14 0.01 -0.04 1.64 1.79 2d2zC1 LEU 148 HD13 0.23 -0.01 -0.08 -0.04 0.93 1.03 2d2zC1 LEU 148 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2d2zC1 GLN 149 H 0.03 0.67 -0.11 -0.55 8.47 8.51 2d2zC1 GLN 149 HA 0.03 -0.04 0.39 -0.75 4.36 3.99 2d2zC1 GLN 149 HB2 0.03 0.11 0.17 -0.04 2.15 2.42 2d2zC1 GLN 149 HB3 0.02 0.16 0.18 -0.04 2.02 2.34 2d2zC1 GLN 149 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.26 2d2zC1 GLN 149 HG3 0.03 -0.04 0.05 -0.04 2.39 2.38 2d2zC1 GLN 149 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2d2zC1 GLN 149 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 2d2zC1 LYS 150 H 0.02 0.46 -0.22 -0.55 8.42 8.13 2d2zC1 LYS 150 HA 0.03 0.06 0.47 -0.75 4.32 4.12 2d2zC1 LYS 150 HB2 0.01 0.03 0.15 -0.04 1.87 2.03 2d2zC1 LYS 150 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2d2zC1 LYS 150 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 2d2zC1 LYS 150 HG3 0.01 0.32 0.10 -0.04 1.46 1.86 2d2zC1 LYS 150 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2d2zC1 LYS 150 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2d2zC1 LYS 150 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2d2zC1 LYS 150 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2d2zC1 LEU 151 H 0.02 0.45 -0.10 -0.55 8.37 8.20 2d2zC1 LEU 151 HA 0.04 -0.02 0.47 -0.75 4.35 4.08 2d2zC1 LEU 151 HB2 0.01 -0.10 0.18 -0.04 1.64 1.69 2d2zC1 LEU 151 HB3 0.02 0.17 0.21 -0.04 1.64 1.99 2d2zC1 LEU 151 HG -0.00 0.01 -0.29 -0.04 1.64 1.32 2d2zC1 LEU 151 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2d2zC1 LEU 151 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.86 2d2zC1 ASP 152 H 0.02 0.65 -0.11 -0.55 8.40 8.42 2d2zC1 ASP 152 HA 0.01 -0.05 0.34 -0.75 4.63 4.18 2d2zC1 ASP 152 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 2d2zC1 ASP 152 HB3 0.03 0.17 0.14 -0.04 2.70 3.00 2d2zC1 GLU 153 H 0.04 0.50 -0.18 -0.55 8.60 8.41 2d2zC1 GLU 153 HA 0.02 0.02 0.48 -0.75 4.29 4.06 2d2zC1 GLU 153 HB2 0.05 0.10 0.16 -0.04 2.09 2.36 2d2zC1 GLU 153 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 2d2zC1 GLU 153 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 2d2zC1 GLU 153 HG3 0.03 0.25 0.13 -0.04 2.34 2.72 2d2zC1 TYR 154 H 0.13 0.39 -0.16 -0.55 8.29 8.10 2d2zC1 TYR 154 HA -0.03 0.05 0.43 -0.75 4.56 4.25 2d2zC1 TYR 154 HB2 -0.03 -0.04 0.14 -0.04 3.06 3.09 2d2zC1 TYR 154 HB3 -0.06 0.08 0.13 -0.04 2.98 3.10 2d2zC1 TYR 154 HD2 -0.07 -0.02 -0.04 -0.04 7.15 6.98 2d2zC1 TYR 154 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 2d2zC1 LEU 155 H 0.01 0.32 -0.32 -0.55 8.37 7.83 2d2zC1 LEU 155 HA -0.22 0.10 0.40 -0.75 4.35 3.87 2d2zC1 LEU 155 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.55 2d2zC1 LEU 155 HB3 -0.08 0.04 -0.09 -0.04 1.64 1.46 2d2zC1 LEU 155 HG -0.07 0.03 -0.08 -0.04 1.64 1.49 2d2zC1 LEU 155 HD13 -0.11 -0.01 -0.29 -0.04 0.93 0.48 2d2zC1 LEU 155 HD23 -0.35 0.01 -0.18 -0.04 0.89 0.33 2d2zC1 ASN 156 H -0.04 0.27 -0.20 -0.55 8.53 8.01 2d2zC1 ASN 156 HA -0.05 0.18 0.75 -0.75 4.76 4.88 2d2zC1 ASN 156 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 2d2zC1 ASN 156 HB3 0.01 0.01 0.08 -0.04 2.79 2.84 2d2zC1 ASN 156 HD21 0.03 -0.34 0.04 -0.04 7.03 6.72 2d2zC1 ASN 156 HD22 0.02 0.03 0.00 -0.04 7.74 7.76 2d2zC1 SER 157 H -0.08 0.42 -0.09 -0.55 8.46 8.16 2d2zC1 SER 157 HA 0.00 0.11 0.71 -0.75 4.49 4.56 2d2zC1 SER 157 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2d2zC1 SER 157 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2d2zC1 PRO 158 HA -0.10 -0.04 -0.50 -0.51 4.44 3.29 2d2zC1 PRO 158 HB2 0.05 -0.04 -0.21 -0.04 2.28 2.04 2d2zC1 PRO 158 HB3 0.01 0.02 0.87 -0.04 2.02 2.87 2d2zC1 PRO 158 HG2 0.47 -0.02 -0.48 -0.04 2.03 1.96 2d2zC1 PRO 158 HG3 0.03 0.18 1.21 -0.04 2.03 3.40 2d2zC1 PRO 158 HD2 0.08 -0.00 0.19 -0.04 3.68 3.92 2d2zC1 PRO 158 HD3 0.10 0.34 0.36 -0.04 3.65 4.40 2d2zC1 LEU 159 H -0.12 0.05 0.17 -0.55 8.37 7.92 2d2zC1 LEU 159 HA -0.23 0.17 0.74 -0.75 4.35 4.28 2d2zC1 LEU 159 HB2 -0.20 -0.03 0.09 -0.04 1.64 1.46 2d2zC1 LEU 159 HB3 -0.24 -0.02 -0.03 -0.04 1.64 1.30 2d2zC1 LEU 159 HG -0.95 -0.11 0.04 -0.04 1.64 0.58 2d2zC1 LEU 159 HD13 -0.35 0.04 0.01 -0.04 0.93 0.58 2d2zC1 LEU 159 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 2d2zC1 PRO 160 HA -0.01 0.11 0.20 -0.51 4.44 4.23 2d2zC1 PRO 160 HB2 0.07 0.00 0.08 -0.04 2.28 2.39 2d2zC1 PRO 160 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2d2zC1 PRO 160 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 2d2zC1 PRO 160 HG3 -0.02 0.08 0.04 -0.04 2.03 2.08 2d2zC1 PRO 160 HD2 -0.46 0.04 0.16 -0.04 3.68 3.38 2d2zC1 PRO 160 HD3 -0.17 0.25 0.23 -0.04 3.65 3.93 2d2zC1 PHE 173 HA -0.02 -0.10 0.17 -0.75 4.62 3.91 2d2zC1 PHE 173 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.13 2d2zC1 PHE 173 HB3 -0.03 0.03 0.09 -0.04 3.06 3.10 2d2zC1 PHE 173 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.22 2d2zC1 PHE 173 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 2d2zC1 PHE 173 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 2d2zC1 SER 174 H -0.03 0.44 0.25 -0.55 8.46 8.57 2d2zC1 SER 174 HA -0.21 0.06 0.97 -0.75 4.49 4.56 2d2zC1 SER 174 HB2 -0.10 -0.08 -0.64 -0.04 3.95 3.09 2d2zC1 SER 174 HB3 -0.10 0.17 -0.25 -0.04 3.93 3.71 2d2zC1 THR 175 H -0.15 0.07 0.08 -0.55 8.28 7.74 2d2zC1 THR 175 HA -0.09 0.28 0.88 -0.75 4.39 4.71 2d2zC1 THR 175 HB -0.08 -0.02 0.13 -0.04 4.32 4.32 2d2zC1 THR 175 HG23 -0.10 0.00 -0.20 -0.04 1.22 0.88 2d2zC1 ARG 176 H -0.11 0.09 -0.08 -0.55 8.46 7.80 2d2zC1 ARG 176 HA -0.09 -0.03 0.35 -0.75 4.34 3.82 2d2zC1 ARG 176 HB2 -0.05 -0.14 -0.11 -0.04 1.90 1.56 2d2zC1 ARG 176 HB3 -0.08 -0.05 0.02 -0.04 1.80 1.64 2d2zC1 ARG 176 HG2 -0.14 0.05 -0.08 -0.04 1.67 1.47 2d2zC1 ARG 176 HG3 -0.11 0.11 -0.25 -0.04 1.67 1.38 2d2zC1 ARG 176 HD2 -0.05 -0.22 -0.16 -0.04 3.22 2.75 2d2zC1 ARG 176 HD3 -0.12 -0.10 -0.12 -0.04 3.22 2.84 2d2zC1 LYS 177 H -0.15 -0.00 0.08 -0.55 8.42 7.80 2d2zC1 LYS 177 HA -0.31 0.17 0.49 -0.75 4.32 3.91 2d2zC1 LYS 177 HB2 -0.49 -0.04 0.13 -0.04 1.87 1.43 2d2zC1 LYS 177 HB3 -1.15 -0.03 0.00 -0.04 1.79 0.58 2d2zC1 LYS 177 HG2 -0.22 0.04 0.03 -0.04 1.46 1.27 2d2zC1 LYS 177 HG3 -0.15 -0.03 0.08 -0.04 1.46 1.32 2d2zC1 LYS 177 HD2 -0.03 0.07 0.12 -0.04 1.69 1.80 2d2zC1 LYS 177 HD3 -0.11 -0.00 0.03 -0.04 1.68 1.56 2d2zC1 LYS 177 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.92 2d2zC1 LYS 177 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2d2zC1 PHE 178 H -0.05 0.52 0.07 -0.55 8.34 8.32 2d2zC1 PHE 178 HA 0.16 0.27 0.87 -0.75 4.62 5.16 2d2zC1 PHE 178 HB2 0.05 0.04 -0.21 -0.04 3.15 2.99 2d2zC1 PHE 178 HB3 0.14 -0.24 0.08 -0.04 3.06 2.99 2d2zC1 PHE 178 HD2 0.14 -0.03 -0.38 -0.04 7.28 6.97 2d2zC1 PHE 178 HE2 -0.04 0.07 -0.18 -0.04 7.38 7.18 2d2zC1 PHE 178 HZ -0.03 0.08 -0.15 -0.04 7.32 7.18 2d2zC1 LEU 179 H 0.18 0.06 0.08 -0.55 8.37 8.14 2d2zC1 LEU 179 HA -0.07 0.18 0.30 -0.75 4.35 4.01 2d2zC1 LEU 179 HB2 0.08 -0.18 0.10 -0.04 1.64 1.60 2d2zC1 LEU 179 HB3 0.11 0.06 -0.02 -0.04 1.64 1.75 2d2zC1 LEU 179 HG -0.22 -0.03 0.01 -0.04 1.64 1.36 2d2zC1 LEU 179 HD13 0.04 0.01 -0.18 -0.04 0.93 0.76 2d2zC1 LEU 179 HD23 -0.12 0.03 -0.04 -0.04 0.89 0.71 2d2zC1 ASP 180 H 0.13 0.02 -0.12 -0.55 8.40 7.88 2d2zC1 ASP 180 HA 0.18 0.21 0.74 -0.75 4.63 5.01 2d2zC1 ASP 180 HB2 0.11 -0.08 0.05 -0.04 2.71 2.75 2d2zC1 ASP 180 HB3 0.10 0.12 -0.02 -0.04 2.70 2.86 2d2zC1 GLY 181 H 0.11 0.27 -0.34 -0.55 8.43 7.93 2d2zC1 GLY 181 HA2 0.03 0.11 0.25 -0.51 4.01 3.89 2d2zC1 GLY 181 HA3 0.09 0.12 0.68 -0.51 4.01 4.38 2d2zC1 ASN 182 H 0.07 0.22 0.13 -0.55 8.53 8.41 2d2zC1 ASN 182 HA 0.06 0.01 0.80 -0.75 4.76 4.88 2d2zC1 ASN 182 HB2 0.05 0.04 0.10 -0.04 2.88 3.03 2d2zC1 ASN 182 HB3 0.05 0.07 0.17 -0.04 2.79 3.04 2d2zC1 ASN 182 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.01 2d2zC1 ASN 182 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 2d2zC1 GLU 183 H 0.16 0.09 -0.26 -0.55 8.60 8.04 2d2zC1 GLU 183 HA 0.14 0.19 0.88 -0.75 4.29 4.75 2d2zC1 GLU 183 HB2 0.05 -0.00 -0.04 -0.04 2.09 2.06 2d2zC1 GLU 183 HB3 0.03 0.13 0.01 -0.04 1.99 2.12 2d2zC1 GLU 183 HG2 0.06 0.09 -0.13 -0.04 2.34 2.32 2d2zC1 GLU 183 HG3 0.07 -0.24 -0.26 -0.04 2.34 1.88 2d2zC1 MET 184 H -0.22 0.16 0.07 -0.55 8.47 7.93 2d2zC1 MET 184 HA -0.39 -0.08 0.37 -0.75 4.52 3.67 2d2zC1 MET 184 HB2 -0.29 0.07 0.04 -0.04 2.15 1.93 2d2zC1 MET 184 HB3 -0.34 -0.00 -0.00 -0.04 2.03 1.64 2d2zC1 MET 184 HG2 -1.75 -0.03 -0.04 -0.04 2.63 0.77 2d2zC1 MET 184 HG3 -0.99 0.02 0.01 -0.04 2.56 1.56 2d2zC1 MET 184 HE3 -0.37 -0.01 -0.09 -0.04 2.10 1.59 2d2zC1 THR 185 H -0.08 -0.05 0.20 -0.55 8.28 7.80 2d2zC1 THR 185 HA -0.03 0.37 0.81 -0.75 4.39 4.78 2d2zC1 THR 185 HB 0.01 0.28 0.17 -0.04 4.32 4.73 2d2zC1 THR 185 HG23 0.02 0.06 -0.26 -0.04 1.22 1.01 2d2zC1 LEU 186 H -0.00 0.70 0.18 -0.55 8.37 8.71 2d2zC1 LEU 186 HA -0.00 0.09 0.38 -0.75 4.35 4.06 2d2zC1 LEU 186 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 2d2zC1 LEU 186 HB3 0.01 0.00 0.00 -0.04 1.64 1.61 2d2zC1 LEU 186 HG 0.00 0.06 -0.27 -0.04 1.64 1.39 2d2zC1 LEU 186 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2d2zC1 LEU 186 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 2d2zC1 ALA 187 H 0.01 0.11 -0.22 -0.55 8.40 7.76 2d2zC1 ALA 187 HA 0.02 0.15 0.43 -0.75 4.34 4.18 2d2zC1 ALA 187 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 2d2zC1 ASP 188 H 0.01 0.13 -0.23 -0.55 8.40 7.76 2d2zC1 ASP 188 HA 0.11 0.06 0.49 -0.75 4.63 4.55 2d2zC1 ASP 188 HB2 -0.10 0.14 0.12 -0.04 2.71 2.83 2d2zC1 ASP 188 HB3 -0.04 0.06 0.05 -0.04 2.70 2.73 2d2zC1 CYS 189 H -0.03 0.36 -0.14 -0.55 8.50 8.15 2d2zC1 CYS 189 HA -0.03 0.05 0.32 -0.75 4.58 4.16 2d2zC1 CYS 189 HB2 -0.00 0.06 0.09 -0.04 2.97 3.08 2d2zC1 CYS 189 HB3 0.00 0.09 0.05 -0.04 2.97 3.07 2d2zC1 ASN 190 H 0.01 0.32 -0.39 -0.55 8.53 7.92 2d2zC1 ASN 190 HA 0.01 0.04 0.53 -0.75 4.76 4.59 2d2zC1 ASN 190 HB2 0.03 0.01 0.09 -0.04 2.88 2.97 2d2zC1 ASN 190 HB3 0.02 0.10 0.16 -0.04 2.79 3.03 2d2zC1 ASN 190 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.99 2d2zC1 ASN 190 HD22 0.04 -0.00 0.00 -0.04 7.74 7.74 2d2zC1 LEU 191 H 0.02 0.57 0.02 -0.55 8.37 8.44 2d2zC1 LEU 191 HA 0.01 0.02 0.46 -0.75 4.35 4.09 2d2zC1 LEU 191 HB2 0.05 0.10 0.09 -0.04 1.64 1.83 2d2zC1 LEU 191 HB3 0.10 -0.01 0.17 -0.04 1.64 1.86 2d2zC1 LEU 191 HG 0.12 -0.06 -0.30 -0.04 1.64 1.36 2d2zC1 LEU 191 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 2d2zC1 LEU 191 HD23 0.11 0.03 -0.07 -0.04 0.89 0.91 2d2zC1 LEU 192 H -0.02 0.63 0.09 -0.55 8.37 8.52 2d2zC1 LEU 192 HA -0.14 -0.06 0.35 -0.75 4.35 3.74 2d2zC1 LEU 192 HB2 -0.19 0.22 0.08 -0.04 1.64 1.72 2d2zC1 LEU 192 HB3 -0.64 -0.02 -0.06 -0.04 1.64 0.87 2d2zC1 LEU 192 HG -0.22 -0.06 0.08 -0.04 1.64 1.40 2d2zC1 LEU 192 HD13 -0.55 0.00 -0.04 -0.04 0.93 0.30 2d2zC1 LEU 192 HD23 -0.94 -0.00 -0.02 -0.04 0.89 -0.11 2d2zC1 PRO 193 HA 0.15 0.05 0.43 -0.51 4.44 4.56 2d2zC1 PRO 193 HB2 -0.07 0.06 0.10 -0.04 2.28 2.33 2d2zC1 PRO 193 HB3 -0.01 -0.08 0.13 -0.04 2.02 2.02 2d2zC1 PRO 193 HG2 0.00 0.19 0.03 -0.04 2.03 2.20 2d2zC1 PRO 193 HG3 0.05 -0.00 -0.05 -0.04 2.03 1.99 2d2zC1 PRO 193 HD2 -0.02 0.25 -0.48 -0.04 3.68 3.39 2d2zC1 PRO 193 HD3 -0.00 0.07 -0.01 -0.04 3.65 3.67 2d2zC1 LYS 194 H -0.04 0.42 -0.31 -0.55 8.42 7.94 2d2zC1 LYS 194 HA -0.06 -0.01 0.51 -0.75 4.32 4.01 2d2zC1 LYS 194 HB2 -0.02 0.23 0.21 -0.04 1.87 2.25 2d2zC1 LYS 194 HB3 0.08 -0.14 0.04 -0.04 1.79 1.72 2d2zC1 LYS 194 HG2 -0.77 -0.10 0.04 -0.04 1.46 0.59 2d2zC1 LYS 194 HG3 -0.27 0.11 0.08 -0.04 1.46 1.34 2d2zC1 LYS 194 HD2 -0.07 0.13 -0.02 -0.04 1.69 1.69 2d2zC1 LYS 194 HD3 -0.11 -0.13 0.01 -0.04 1.68 1.41 2d2zC1 LYS 194 HE2 -0.29 -0.08 -0.00 -0.04 2.99 2.58 2d2zC1 LYS 194 HE3 -0.16 0.05 -0.00 -0.04 2.99 2.83 2d2zC1 LEU 195 H 0.03 0.61 0.02 -0.55 8.37 8.48 2d2zC1 LEU 195 HA 0.00 -0.02 0.40 -0.75 4.35 3.97 2d2zC1 LEU 195 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 2d2zC1 LEU 195 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.48 2d2zC1 LEU 195 HG 0.06 0.06 -0.05 -0.04 1.64 1.66 2d2zC1 LEU 195 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.88 2d2zC1 LEU 195 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2d2zC1 HIS 196 H 0.17 0.69 -0.14 -0.55 8.41 8.59 2d2zC1 HIS 196 HA 0.12 -0.00 0.36 -0.75 4.63 4.36 2d2zC1 HIS 196 HB2 0.31 0.05 0.08 -0.04 3.26 3.66 2d2zC1 HIS 196 HB3 0.09 0.13 0.14 -0.04 3.20 3.52 2d2zC1 HIS 196 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 2d2zC1 HIS 196 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.65 2d2zC1 ILE 197 H 0.07 0.45 -0.22 -0.55 8.25 8.00 2d2zC1 ILE 197 HA -0.17 -0.01 0.38 -0.75 4.18 3.63 2d2zC1 ILE 197 HB 0.14 0.13 0.18 -0.04 1.89 2.31 2d2zC1 ILE 197 HG12 0.12 -0.05 0.03 -0.04 1.49 1.54 2d2zC1 ILE 197 HG13 0.12 0.12 0.10 -0.04 1.21 1.51 2d2zC1 ILE 197 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.58 2d2zC1 ILE 197 HD13 0.16 -0.04 -0.00 -0.04 0.88 0.97 2d2zC1 VAL 198 H -0.24 0.58 -0.08 -0.55 8.24 7.96 2d2zC1 VAL 198 HA -1.74 -0.01 0.35 -0.75 4.13 1.98 2d2zC1 VAL 198 HB -0.20 0.09 0.17 -0.04 2.12 2.13 2d2zC1 VAL 198 HG13 -0.18 -0.02 -0.18 -0.04 0.97 0.56 2d2zC1 VAL 198 HG23 -0.41 0.04 -0.02 -0.04 0.95 0.52 2d2zC1 LYS 199 H -0.15 0.78 -0.12 -0.55 8.42 8.37 2d2zC1 LYS 199 HA 0.01 -0.02 0.35 -0.75 4.32 3.90 2d2zC1 LYS 199 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 2d2zC1 LYS 199 HB3 -0.05 0.13 0.16 -0.04 1.79 1.99 2d2zC1 LYS 199 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 2d2zC1 LYS 199 HG3 -0.02 -0.08 0.01 -0.04 1.46 1.34 2d2zC1 LYS 199 HD2 -0.20 -0.04 -0.04 -0.04 1.69 1.37 2d2zC1 LYS 199 HD3 0.06 0.02 -0.04 -0.04 1.68 1.68 2d2zC1 LYS 199 HE2 0.12 -0.03 -0.03 -0.04 2.99 3.01 2d2zC1 LYS 199 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2d2zC1 VAL 200 H -0.19 0.61 -0.04 -0.55 8.24 8.07 2d2zC1 VAL 200 HA -0.05 0.03 0.47 -0.75 4.13 3.82 2d2zC1 VAL 200 HB -0.21 0.05 0.14 -0.04 2.12 2.05 2d2zC1 VAL 200 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.79 2d2zC1 VAL 200 HG23 -0.30 0.03 0.06 -0.04 0.95 0.70 2d2zC1 VAL 201 H -0.18 0.77 -0.00 -0.55 8.24 8.28 2d2zC1 VAL 201 HA 0.08 0.01 0.44 -0.75 4.13 3.91 2d2zC1 VAL 201 HB -0.14 0.06 0.08 -0.04 2.12 2.08 2d2zC1 VAL 201 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.95 2d2zC1 VAL 201 HG23 -0.48 0.00 -0.01 -0.04 0.95 0.41 2d2zC1 ALA 202 H 0.03 0.69 -0.02 -0.55 8.40 8.55 2d2zC1 ALA 202 HA 0.21 0.01 0.39 -0.75 4.34 4.19 2d2zC1 ALA 202 HB3 0.29 -0.02 0.03 -0.04 1.41 1.67 2d2zC1 LYS 203 H 0.10 0.36 -0.29 -0.55 8.42 8.03 2d2zC1 LYS 203 HA 0.13 0.06 0.40 -0.75 4.32 4.15 2d2zC1 LYS 203 HB2 0.08 0.03 0.16 -0.04 1.87 2.10 2d2zC1 LYS 203 HB3 0.03 0.03 0.18 -0.04 1.79 1.99 2d2zC1 LYS 203 HG2 0.04 -0.12 -0.04 -0.04 1.46 1.30 2d2zC1 LYS 203 HG3 0.01 -0.01 -0.24 -0.04 1.46 1.18 2d2zC1 LYS 203 HD2 0.05 0.05 -0.01 -0.04 1.69 1.73 2d2zC1 LYS 203 HD3 0.05 0.02 -0.15 -0.04 1.68 1.56 2d2zC1 LYS 203 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.85 2d2zC1 LYS 203 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2d2zC1 LYS 204 H -0.02 0.42 -0.12 -0.55 8.42 8.15 2d2zC1 LYS 204 HA -0.13 0.01 0.55 -0.75 4.32 4.00 2d2zC1 LYS 204 HB2 -0.17 -0.08 0.12 -0.04 1.87 1.69 2d2zC1 LYS 204 HB3 -0.28 0.05 0.21 -0.04 1.79 1.73 2d2zC1 LYS 204 HG2 -0.54 -0.11 -0.03 -0.04 1.46 0.74 2d2zC1 LYS 204 HG3 -1.35 0.07 -0.30 -0.04 1.46 -0.16 2d2zC1 LYS 204 HD2 -0.25 0.07 0.10 -0.04 1.69 1.57 2d2zC1 LYS 204 HD3 -0.18 -0.07 0.02 -0.04 1.68 1.42 2d2zC1 LYS 204 HE2 -0.17 -0.07 -0.04 -0.04 2.99 2.67 2d2zC1 LYS 204 HE3 -0.29 0.04 -0.05 -0.04 2.99 2.65 2d2zC1 TYR 205 H 0.06 0.66 0.07 -0.55 8.29 8.53 2d2zC1 TYR 205 HA 0.01 0.11 0.76 -0.75 4.56 4.69 2d2zC1 TYR 205 HB2 -0.00 0.07 0.08 -0.04 3.06 3.17 2d2zC1 TYR 205 HB3 -0.02 -0.00 0.05 -0.04 2.98 2.96 2d2zC1 TYR 205 HD2 0.03 0.01 0.02 -0.04 7.15 7.17 2d2zC1 TYR 205 HE2 0.08 -0.04 -0.02 -0.04 6.85 6.83 2d2zC1 ARG 206 H 0.10 0.57 -0.11 -0.55 8.46 8.46 2d2zC1 ARG 206 HA 0.06 0.04 0.63 -0.75 4.34 4.31 2d2zC1 ARG 206 HB2 0.02 -0.00 0.05 -0.04 1.90 1.92 2d2zC1 ARG 206 HB3 0.25 -0.18 0.08 -0.04 1.80 1.90 2d2zC1 ARG 206 HG2 -0.70 -0.03 -0.03 -0.04 1.67 0.87 2d2zC1 ARG 206 HG3 0.12 -0.13 0.06 -0.04 1.67 1.68 2d2zC1 ARG 206 HD2 -0.03 -0.10 0.13 -0.04 3.22 3.17 2d2zC1 ARG 206 HD3 -0.09 0.29 0.03 -0.04 3.22 3.41 2d2zC1 ASN 207 H 0.14 0.06 0.04 -0.55 8.53 8.23 2d2zC1 ASN 207 HA 0.07 0.41 0.86 -0.75 4.76 5.35 2d2zC1 ASN 207 HB2 0.06 -0.00 0.03 -0.04 2.88 2.92 2d2zC1 ASN 207 HB3 0.07 -0.08 0.13 -0.04 2.79 2.87 2d2zC1 ASN 207 HD21 0.02 -0.03 0.03 -0.04 7.03 7.00 2d2zC1 ASN 207 HD22 0.03 -0.04 0.03 -0.04 7.74 7.72 2d2zC1 PHE 208 H 0.29 0.31 -0.70 -0.55 8.34 7.70 2d2zC1 PHE 208 HA 0.10 0.00 0.47 -0.75 4.62 4.44 2d2zC1 PHE 208 HB2 0.27 -0.05 -0.03 -0.04 3.15 3.30 2d2zC1 PHE 208 HB3 0.20 0.06 -0.16 -0.04 3.06 3.12 2d2zC1 PHE 208 HD2 0.08 -0.02 -0.23 -0.04 7.28 7.07 2d2zC1 PHE 208 HE2 -0.01 -0.06 -0.16 -0.04 7.38 7.11 2d2zC1 PHE 208 HZ -0.01 -0.08 -0.10 -0.04 7.32 7.09 2d2zC1 ASP 209 H -0.58 0.16 0.15 -0.55 8.40 7.57 2d2zC1 ASP 209 HA -0.08 0.20 0.81 -0.75 4.63 4.82 2d2zC1 ASP 209 HB2 -0.14 -0.08 -0.06 -0.04 2.71 2.39 2d2zC1 ASP 209 HB3 0.03 0.03 -0.09 -0.04 2.70 2.63 2d2zC1 ILE 210 H 0.06 0.17 0.04 -0.55 8.25 7.97 2d2zC1 ILE 210 HA -0.06 0.07 0.44 -0.75 4.18 3.87 2d2zC1 ILE 210 HB -0.27 -0.01 0.09 -0.04 1.89 1.66 2d2zC1 ILE 210 HG12 -0.34 -0.00 -0.03 -0.04 1.49 1.08 2d2zC1 ILE 210 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.15 2d2zC1 ILE 210 HG23 -0.23 0.02 -0.14 -0.04 0.93 0.55 2d2zC1 ILE 210 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 2d2zC1 PRO 211 HA 0.04 0.00 0.33 -0.51 4.44 4.31 2d2zC1 PRO 211 HB2 0.08 -0.08 0.04 -0.04 2.28 2.28 2d2zC1 PRO 211 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2d2zC1 PRO 211 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2d2zC1 PRO 211 HG3 -0.04 0.10 0.13 -0.04 2.03 2.18 2d2zC1 PRO 211 HD2 0.06 0.02 0.16 -0.04 3.68 3.89 2d2zC1 PRO 211 HD3 -0.12 0.27 0.35 -0.04 3.65 4.10 2d2zC1 LYS 212 H 0.03 0.14 0.14 -0.55 8.42 8.18 2d2zC1 LYS 212 HA -0.12 0.14 0.36 -0.75 4.32 3.94 2d2zC1 LYS 212 HB2 -0.04 -0.06 0.08 -0.04 1.87 1.81 2d2zC1 LYS 212 HB3 -0.13 0.04 0.01 -0.04 1.79 1.67 2d2zC1 LYS 212 HG2 -0.10 -0.02 0.08 -0.04 1.46 1.39 2d2zC1 LYS 212 HG3 -0.11 0.01 0.03 -0.04 1.46 1.35 2d2zC1 LYS 212 HD2 -0.32 0.00 0.01 -0.04 1.69 1.35 2d2zC1 LYS 212 HD3 -0.50 0.05 0.01 -0.04 1.68 1.19 2d2zC1 LYS 212 HE2 -0.20 0.01 -0.02 -0.04 2.99 2.74 2d2zC1 LYS 212 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.75 2d2zC1 GLU 213 H 0.05 0.03 -0.28 -0.55 8.60 7.86 2d2zC1 GLU 213 HA 0.04 0.08 0.29 -0.75 4.29 3.95 2d2zC1 GLU 213 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 2d2zC1 GLU 213 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 2d2zC1 GLU 213 HG2 0.05 -0.10 -0.07 -0.04 2.34 2.18 2d2zC1 GLU 213 HG3 0.06 0.06 -0.29 -0.04 2.34 2.12 2d2zC1 MET 214 H 0.19 0.50 -0.63 -0.55 8.47 7.98 2d2zC1 MET 214 HA 0.09 0.10 0.64 -0.75 4.52 4.60 2d2zC1 MET 214 HB2 0.10 0.15 0.10 -0.04 2.15 2.46 2d2zC1 MET 214 HB3 0.04 -0.12 0.11 -0.04 2.03 2.02 2d2zC1 MET 214 HG2 0.06 0.02 -0.09 -0.04 2.63 2.57 2d2zC1 MET 214 HG3 0.09 -0.02 -0.05 -0.04 2.56 2.54 2d2zC1 MET 214 HE3 0.06 0.03 0.01 -0.04 2.10 2.16 2d2zC1 THR 215 H 0.11 0.52 -0.16 -0.55 8.28 8.19 2d2zC1 THR 215 HA 0.24 0.06 0.33 -0.75 4.39 4.26 2d2zC1 THR 215 HB 0.07 0.01 0.02 -0.04 4.32 4.37 2d2zC1 THR 215 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 2d2zC1 GLY 216 H 0.06 0.10 -0.22 -0.55 8.43 7.83 2d2zC1 GLY 216 HA2 0.02 0.18 0.37 -0.51 4.01 4.08 2d2zC1 GLY 216 HA3 0.01 0.14 0.25 -0.51 4.01 3.90 2d2zC1 ILE 217 H 0.03 0.14 -0.20 -0.55 8.25 7.67 2d2zC1 ILE 217 HA 0.05 0.06 0.39 -0.75 4.18 3.92 2d2zC1 ILE 217 HB -0.18 0.18 0.10 -0.04 1.89 1.95 2d2zC1 ILE 217 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 2d2zC1 ILE 217 HG13 -0.01 -0.08 0.02 -0.04 1.21 1.09 2d2zC1 ILE 217 HG23 -0.31 -0.01 -0.14 -0.04 0.93 0.42 2d2zC1 ILE 217 HD13 -0.03 0.06 0.03 -0.04 0.88 0.89 2d2zC1 TRP 218 H 0.15 0.44 -0.13 -0.55 7.97 7.88 2d2zC1 TRP 218 HA -0.00 0.00 0.43 -0.75 4.62 4.30 2d2zC1 TRP 218 HB2 -0.01 0.07 0.06 -0.04 3.23 3.31 2d2zC1 TRP 218 HB3 -0.03 -0.02 -0.02 -0.04 3.23 3.12 2d2zC1 TRP 218 HD1 -0.01 0.11 -0.23 -0.04 7.22 7.05 2d2zC1 TRP 218 HE1 -0.04 0.32 -0.42 -0.04 10.20 10.01 2d2zC1 TRP 218 HE3 -0.07 -0.04 0.02 -0.04 7.59 7.46 2d2zC1 TRP 218 HZ2 -0.06 0.05 0.00 -0.04 7.44 7.39 2d2zC1 TRP 218 HZ3 -0.13 -0.01 -0.04 -0.04 7.13 6.92 2d2zC1 TRP 218 HH2 -0.06 -0.01 -0.02 -0.04 7.19 7.06 2d2zC1 ARG 219 H 0.16 0.62 -0.20 -0.55 8.46 8.49 2d2zC1 ARG 219 HA 0.09 -0.00 0.44 -0.75 4.34 4.11 2d2zC1 ARG 219 HB2 0.06 0.06 0.12 -0.04 1.90 2.10 2d2zC1 ARG 219 HB3 0.04 0.13 0.07 -0.04 1.80 2.01 2d2zC1 ARG 219 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.53 2d2zC1 ARG 219 HG3 0.00 -0.07 0.01 -0.04 1.67 1.57 2d2zC1 ARG 219 HD2 -0.05 0.16 -0.16 -0.04 3.22 3.13 2d2zC1 ARG 219 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.01 2d2zC1 TYR 220 H 0.16 0.42 -0.24 -0.55 8.29 8.07 2d2zC1 TYR 220 HA -0.09 0.22 0.44 -0.75 4.56 4.38 2d2zC1 TYR 220 HB2 -0.03 0.12 0.07 -0.04 3.06 3.18 2d2zC1 TYR 220 HB3 -0.05 0.11 0.19 -0.04 2.98 3.18 2d2zC1 TYR 220 HD2 -0.01 0.16 0.06 -0.04 7.15 7.32 2d2zC1 TYR 220 HE2 0.14 -0.09 -0.01 -0.04 6.85 6.86 2d2zC1 LEU 221 H 0.03 0.61 -0.09 -0.55 8.37 8.36 2d2zC1 LEU 221 HA -0.20 -0.02 0.44 -0.75 4.35 3.82 2d2zC1 LEU 221 HB2 -0.03 0.09 0.15 -0.04 1.64 1.80 2d2zC1 LEU 221 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 2d2zC1 LEU 221 HG -0.22 0.25 0.02 -0.04 1.64 1.65 2d2zC1 LEU 221 HD13 -0.59 -0.02 -0.07 -0.04 0.93 0.21 2d2zC1 LEU 221 HD23 -0.16 -0.03 -0.05 -0.04 0.89 0.61 2d2zC1 THR 222 H 0.10 0.62 -0.19 -0.55 8.28 8.26 2d2zC1 THR 222 HA 0.09 -0.03 0.36 -0.75 4.39 4.06 2d2zC1 THR 222 HB 0.07 0.15 0.17 -0.04 4.32 4.67 2d2zC1 THR 222 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 2d2zC1 ASN 223 H 0.01 0.52 -0.25 -0.55 8.53 8.26 2d2zC1 ASN 223 HA 0.01 0.02 0.50 -0.75 4.76 4.53 2d2zC1 ASN 223 HB2 -0.17 0.20 0.21 -0.04 2.88 3.08 2d2zC1 ASN 223 HB3 -0.37 -0.11 -0.01 -0.04 2.79 2.25 2d2zC1 ASN 223 HD21 -0.11 -0.09 -0.04 -0.04 7.03 6.75 2d2zC1 ASN 223 HD22 -0.11 0.16 -0.07 -0.04 7.74 7.68 2d2zC1 ALA 224 H -0.02 0.58 -0.09 -0.55 8.40 8.32 2d2zC1 ALA 224 HA 0.08 -0.04 0.41 -0.75 4.34 4.03 2d2zC1 ALA 224 HB3 -0.60 0.01 0.12 -0.04 1.41 0.91 2d2zC1 TYR 225 H 0.35 0.77 -0.05 -0.55 8.29 8.81 2d2zC1 TYR 225 HA 0.27 -0.03 0.35 -0.75 4.56 4.41 2d2zC1 TYR 225 HB2 0.09 0.10 0.08 -0.04 3.06 3.29 2d2zC1 TYR 225 HB3 0.09 -0.05 0.04 -0.04 2.98 3.02 2d2zC1 TYR 225 HD2 0.07 0.21 0.06 -0.04 7.15 7.45 2d2zC1 TYR 225 HE2 0.14 -0.04 -0.03 -0.04 6.85 6.88 2d2zC1 SER 226 H 0.14 0.35 -0.73 -0.55 8.46 7.67 2d2zC1 SER 226 HA 0.08 0.05 0.61 -0.75 4.49 4.48 2d2zC1 SER 226 HB2 0.05 -0.11 0.15 -0.04 3.95 4.00 2d2zC1 SER 226 HB3 0.07 0.14 0.13 -0.04 3.93 4.23 2d2zC1 ARG 227 H 0.06 0.57 -0.26 -0.55 8.46 8.28 2d2zC1 ARG 227 HA -0.04 0.14 0.97 -0.75 4.34 4.66 2d2zC1 ARG 227 HB2 -0.02 0.17 0.22 -0.04 1.90 2.24 2d2zC1 ARG 227 HB3 -0.14 -0.19 0.05 -0.04 1.80 1.48 2d2zC1 ARG 227 HG2 0.13 0.17 -0.13 -0.04 1.67 1.79 2d2zC1 ARG 227 HG3 0.15 -0.06 -0.02 -0.04 1.67 1.71 2d2zC1 ARG 227 HD2 0.00 0.03 0.09 -0.04 3.22 3.31 2d2zC1 ARG 227 HD3 0.08 0.03 -0.00 -0.04 3.22 3.29 2d2zC1 ASP 228 H -0.15 0.23 0.15 -0.55 8.40 8.08 2d2zC1 ASP 228 HA -0.21 0.07 0.39 -0.75 4.63 4.13 2d2zC1 ASP 228 HB2 -0.20 0.02 0.07 -0.04 2.71 2.56 2d2zC1 ASP 228 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.62 2d2zC1 GLU 229 H -0.66 0.10 -0.16 -0.55 8.60 7.33 2d2zC1 GLU 229 HA -2.12 0.10 0.25 -0.75 4.29 1.76 2d2zC1 GLU 229 HB2 -0.47 -0.04 -0.03 -0.04 2.09 1.50 2d2zC1 GLU 229 HB3 -0.53 0.05 -0.04 -0.04 1.99 1.43 2d2zC1 GLU 229 HG2 -0.46 0.08 -0.11 -0.04 2.34 1.81 2d2zC1 GLU 229 HG3 -1.83 0.02 -0.06 -0.04 2.34 0.43 2d2zC1 PHE 230 H -0.27 0.19 -0.52 -0.55 8.34 7.18 2d2zC1 PHE 230 HA -0.36 0.15 0.69 -0.75 4.62 4.35 2d2zC1 PHE 230 HB2 -0.30 -0.08 -0.04 -0.04 3.15 2.69 2d2zC1 PHE 230 HB3 -0.31 0.29 0.09 -0.04 3.06 3.09 2d2zC1 PHE 230 HD2 -0.39 0.08 -0.31 -0.04 7.28 6.62 2d2zC1 PHE 230 HE2 -1.08 -0.02 -0.21 -0.04 7.38 6.03 2d2zC1 PHE 230 HZ -0.33 -0.04 -0.08 -0.04 7.32 6.83 2d2zC1 THR 231 H -0.29 0.58 0.11 -0.55 8.28 8.13 2d2zC1 THR 231 HA -0.78 0.02 0.38 -0.75 4.39 3.24 2d2zC1 THR 231 HB -0.19 -0.06 0.07 -0.04 4.32 4.10 2d2zC1 THR 231 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.93 2d2zC1 ASN 232 H -0.32 0.56 -0.08 -0.55 8.53 8.14 2d2zC1 ASN 232 HA -0.08 0.09 0.53 -0.75 4.76 4.54 2d2zC1 ASN 232 HB2 0.06 0.19 0.00 -0.04 2.88 3.09 2d2zC1 ASN 232 HB3 0.25 -0.04 0.12 -0.04 2.79 3.07 2d2zC1 ASN 232 HD21 0.10 -0.02 -0.00 -0.04 7.03 7.06 2d2zC1 ASN 232 HD22 0.35 0.01 -0.01 -0.04 7.74 8.05 2d2zC1 THR 233 H -0.40 0.32 -0.70 -0.55 8.28 6.95 2d2zC1 THR 233 HA -0.24 0.12 0.78 -0.75 4.39 4.29 2d2zC1 THR 233 HB -0.31 -0.15 0.10 -0.04 4.32 3.93 2d2zC1 THR 233 HG23 -0.94 -0.03 -0.18 -0.04 1.22 0.03 2d2zC1 CYS 234 H -0.39 0.22 -0.19 -0.55 8.50 7.60 2d2zC1 CYS 234 HA -0.32 0.05 0.59 -0.75 4.58 4.15 2d2zC1 CYS 234 HB2 -0.56 0.26 0.21 -0.04 2.97 2.83 2d2zC1 CYS 234 HB3 -0.46 0.06 -0.08 -0.04 2.97 2.45 2d2zC1 PRO 235 HA 0.03 0.06 0.51 -0.51 4.44 4.53 2d2zC1 PRO 235 HB2 0.08 -0.11 -0.18 -0.04 2.28 2.03 2d2zC1 PRO 235 HB3 0.07 0.22 -0.35 -0.04 2.02 1.92 2d2zC1 PRO 235 HG2 0.17 0.00 -0.09 -0.04 2.03 2.07 2d2zC1 PRO 235 HG3 0.11 -0.09 -0.05 -0.04 2.03 1.96 2d2zC1 PRO 235 HD2 -0.04 0.04 0.20 -0.04 3.68 3.84 2d2zC1 PRO 235 HD3 0.00 0.23 0.14 -0.04 3.65 3.98 2d2zC1 SER 236 H 0.05 0.06 0.14 -0.55 8.46 8.15 2d2zC1 SER 236 HA 0.05 0.20 0.38 -0.75 4.49 4.37 2d2zC1 SER 236 HB2 0.05 -0.05 0.15 -0.04 3.95 4.05 2d2zC1 SER 236 HB3 0.04 0.14 0.15 -0.04 3.93 4.22 2d2zC1 ASP 237 H 0.08 0.21 0.17 -0.55 8.40 8.30 2d2zC1 ASP 237 HA 0.04 0.16 0.39 -0.75 4.63 4.46 2d2zC1 ASP 237 HB2 0.04 -0.03 0.09 -0.04 2.71 2.77 2d2zC1 ASP 237 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 2d2zC1 LYS 238 H 0.05 0.05 -0.22 -0.55 8.42 7.74 2d2zC1 LYS 238 HA 0.04 0.15 0.39 -0.75 4.32 4.15 2d2zC1 LYS 238 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 2d2zC1 LYS 238 HB3 0.04 -0.09 0.06 -0.04 1.79 1.76 2d2zC1 LYS 238 HG2 0.04 0.00 -0.06 -0.04 1.46 1.39 2d2zC1 LYS 238 HG3 0.05 -0.02 -0.13 -0.04 1.46 1.32 2d2zC1 LYS 238 HD2 0.03 0.02 0.00 -0.04 1.69 1.69 2d2zC1 LYS 238 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 2d2zC1 LYS 238 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2d2zC1 LYS 238 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 2d2zC1 GLU 239 H 0.06 0.08 -0.19 -0.55 8.60 8.01 2d2zC1 GLU 239 HA 0.08 0.01 0.43 -0.75 4.29 4.05 2d2zC1 GLU 239 HB2 0.07 0.12 0.06 -0.04 2.09 2.30 2d2zC1 GLU 239 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 2d2zC1 GLU 239 HG2 0.05 -0.03 0.06 -0.04 2.34 2.38 2d2zC1 GLU 239 HG3 0.05 0.10 0.08 -0.04 2.34 2.53 2d2zC1 VAL 240 H 0.09 0.39 -0.52 -0.55 8.24 7.65 2d2zC1 VAL 240 HA 0.17 -0.01 0.40 -0.75 4.13 3.95 2d2zC1 VAL 240 HB 0.03 0.14 0.08 -0.04 2.12 2.33 2d2zC1 VAL 240 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2d2zC1 VAL 240 HG23 0.10 0.05 -0.11 -0.04 0.95 0.94 2d2zC1 GLU 241 H 0.09 0.54 -0.04 -0.55 8.60 8.64 2d2zC1 GLU 241 HA 0.25 0.06 0.37 -0.75 4.29 4.21 2d2zC1 GLU 241 HB2 0.05 -0.01 0.16 -0.04 2.09 2.25 2d2zC1 GLU 241 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2d2zC1 GLU 241 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 2d2zC1 GLU 241 HG3 0.01 0.31 0.10 -0.04 2.34 2.73 2d2zC1 ILE 242 H 0.12 0.65 -0.09 -0.55 8.25 8.38 2d2zC1 ILE 242 HA 0.14 0.04 0.38 -0.75 4.18 3.98 2d2zC1 ILE 242 HB 0.09 0.02 0.18 -0.04 1.89 2.14 2d2zC1 ILE 242 HG12 0.07 0.01 0.03 -0.04 1.49 1.56 2d2zC1 ILE 242 HG13 0.08 0.17 0.05 -0.04 1.21 1.46 2d2zC1 ILE 242 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.81 2d2zC1 ILE 242 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 2d2zC1 ALA 243 H 0.15 0.48 -0.12 -0.55 8.40 8.36 2d2zC1 ALA 243 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 2d2zC1 ALA 243 HB3 0.13 0.01 0.15 -0.04 1.41 1.66 2d2zC1 TYR 244 H 0.33 0.41 -0.64 -0.55 8.29 7.84 2d2zC1 TYR 244 HA -0.01 0.12 1.01 -0.75 4.56 4.93 2d2zC1 TYR 244 HB2 0.22 0.15 0.11 -0.04 3.06 3.50 2d2zC1 TYR 244 HB3 -0.10 -0.06 0.18 -0.04 2.98 2.96 2d2zC1 TYR 244 HD2 0.05 0.09 -0.04 -0.04 7.15 7.21 2d2zC1 TYR 244 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.82 2d2zC1 SER 245 H 0.11 0.59 -0.02 -0.55 8.46 8.60 2d2zC1 SER 245 HA -0.02 0.09 0.43 -0.75 4.49 4.24 2d2zC1 SER 245 HB2 0.11 -0.05 0.10 -0.04 3.95 4.07 2d2zC1 SER 245 HB3 0.18 -0.00 0.18 -0.04 3.93 4.25 2d2zC1 ASP 246 H -0.05 0.08 -0.25 -0.55 8.40 7.63 2d2zC1 ASP 246 HA -0.05 0.21 0.79 -0.75 4.63 4.83 2d2zC1 ASP 246 HB2 -0.05 -0.01 0.00 -0.04 2.71 2.62 2d2zC1 ASP 246 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2d2zC1 VAL 247 H -0.13 0.03 -0.35 -0.55 8.24 7.23 2d2zC1 VAL 247 HA -0.10 0.10 0.70 -0.75 4.13 4.06 2d2zC1 VAL 247 HB -0.13 -0.02 0.18 -0.04 2.12 2.11 2d2zC1 VAL 247 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 2d2zC1 VAL 247 HG23 -0.30 -0.02 0.03 -0.04 0.95 0.62 2d2zC1 ALA 248 H -0.20 0.38 0.14 -0.55 8.40 8.17 2d2zC1 ALA 248 HA -0.17 0.16 0.40 -0.75 4.34 3.97 2d2zC1 ALA 248 HB3 -0.54 -0.02 0.08 -0.04 1.41 0.89 2d2zC1 LYS 249 H -0.14 0.79 0.39 -0.55 8.42 8.90 2d2zC1 LYS 249 HA -0.08 0.08 0.98 -0.75 4.32 4.54 2d2zC1 LYS 249 HB2 -0.08 0.20 -0.25 -0.04 1.87 1.70 2d2zC1 LYS 249 HB3 -0.05 -0.10 -0.03 -0.04 1.79 1.56 2d2zC1 LYS 249 HG2 -0.09 0.18 -0.06 -0.04 1.46 1.44 2d2zC1 LYS 249 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.33 2d2zC1 LYS 249 HD2 -0.05 -0.16 0.01 -0.04 1.69 1.46 2d2zC1 LYS 249 HD3 -0.07 0.10 -0.11 -0.04 1.68 1.56 2d2zC1 LYS 249 HE2 -0.07 0.19 -0.04 -0.04 2.99 3.04 2d2zC1 LYS 249 HE3 -0.05 -0.13 0.01 -0.04 2.99 2.79 2d2zC1 ARG 250 H -0.03 0.04 0.16 -0.55 8.46 8.08 2d2zC1 ARG 250 HA 0.00 0.15 0.56 -0.75 4.34 4.30 2d2zC1 ARG 250 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 2d2zC1 ARG 250 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 2d2zC1 ARG 250 HG2 0.04 0.00 0.06 -0.04 1.67 1.73 2d2zC1 ARG 250 HG3 0.05 0.09 0.01 -0.04 1.67 1.78 2d2zC1 ARG 250 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 2d2zC1 ARG 250 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 2d2zC1 LEU 251 H -0.00 0.13 0.14 -0.55 8.37 8.09 2d2zC1 LEU 251 HA -0.01 0.17 0.65 -0.75 4.35 4.40 2d2zC1 LEU 251 HB2 0.01 -0.05 0.21 -0.04 1.64 1.77 2d2zC1 LEU 251 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 2d2zC1 LEU 251 HG -0.03 0.12 -0.02 -0.04 1.64 1.68 2d2zC1 LEU 251 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 2d2zC1 LEU 251 HD23 -0.02 0.00 -0.39 -0.04 0.89 0.44 2d2zC1 THR 252 H -0.01 0.40 0.25 -0.55 8.28 8.38 2d2zC1 THR 252 HA 0.00 0.17 0.79 -0.75 4.39 4.59 2d2zC1 THR 252 HB -0.00 -0.22 0.20 -0.04 4.32 4.26 2d2zC1 THR 252 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.16 2d2zC1 LYS 253 H 0.00 0.12 0.15 -0.55 8.42 8.13 2d2zC1 LYS 253 HA 0.00 0.22 0.70 -0.75 4.32 4.49 2d2zC1 LYS 253 HB2 0.00 -0.03 0.05 -0.04 1.87 1.86 2d2zC1 LYS 253 HB3 0.00 0.01 0.14 -0.04 1.79 1.91 2d2zC1 LYS 253 HG2 0.01 0.07 -0.08 -0.04 1.46 1.42 2d2zC1 LYS 253 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2d2zC1 LYS 253 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2d2zC1 LYS 253 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 2d2zC1 LYS 253 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2d2zC1 LYS 253 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2d2zC1 LEU 254 H -0.00 0.05 -0.24 -0.55 8.37 7.63 2d2zC1 LEU 254 HA -0.00 -0.03 0.38 -0.75 4.35 3.94 2d2zC1 LEU 254 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 2d2zC1 LEU 254 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 2d2zC1 LEU 254 HG -0.00 -0.02 0.05 -0.04 1.64 1.63 2d2zC1 LEU 254 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2d2zC1 LEU 254 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2d2zC1 GLU 255 H -0.00 0.06 0.16 -0.55 8.60 8.28 2d2zC1 GLU 255 HA 0.00 0.10 0.18 -0.75 4.29 3.82 2d2zC1 GLU 255 HB2 -0.00 0.01 0.08 -0.04 2.09 2.15 2d2zC1 GLU 255 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 2d2zC1 GLU 255 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2d2zC1 GLU 255 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26