============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 18 0.900 -11.872 48.758 46.186 -99.200 -91.000 TRP 23 1.040 -8.156 39.889 53.657 -99.200 -91.000 TRP6 23 1.020 -7.567 37.719 52.966 -99.200 -91.000 HIS 38 0.900 -21.266 32.050 44.952 -99.200 -91.000 HIS 45 0.900 -15.354 39.389 31.551 -99.200 -91.000 TRP 52 1.040 -1.623 38.080 43.808 -99.200 -91.000 TRP6 52 1.020 -1.235 40.079 45.014 -99.200 -91.000 TYR 56 0.840 -2.644 29.624 36.046 -99.200 -91.000 PHE 77 1.000 2.924 28.543 38.862 -99.200 -91.000 HIS 89 0.900 -18.600 21.858 43.276 -99.200 -91.000 TYR 90 0.840 -11.476 18.716 40.150 -99.200 -91.000 TYR 108 0.840 -17.924 25.086 47.275 -99.200 -91.000 PHE 117 1.000 -16.623 16.995 44.839 -99.200 -91.000 HIS 132 0.900 6.238 18.113 43.515 -99.200 -91.000 PHE 139 1.000 -9.940 19.443 52.320 -99.200 -91.000 HIS 166 0.900 -1.491 6.108 56.485 -99.200 -91.000 TYR 174 0.840 -4.226 25.544 61.635 -99.200 -91.000 HIS 178 0.900 -0.489 25.754 64.857 -99.200 -91.000 TYR 184 0.840 -14.688 29.569 65.513 -99.200 -91.000 PHE 186 1.000 -19.956 27.846 57.947 -99.200 -91.000 HIS 197 0.900 -9.780 20.629 57.194 -99.200 -91.000 TYR 217 0.840 -14.078 43.497 59.590 -99.200 -91.000 HIS 221 0.900 -16.368 28.839 54.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v0sA1 ILE 8 HA 0.02 -0.07 0.25 -0.75 4.18 3.62 2v0sA1 ILE 8 HB 0.03 -0.11 0.10 -0.04 1.89 1.87 2v0sA1 ILE 8 HG12 0.03 0.10 0.00 -0.04 1.49 1.59 2v0sA1 ILE 8 HG13 0.03 -0.07 -0.33 -0.04 1.21 0.81 2v0sA1 ILE 8 HG23 0.03 -0.00 0.03 -0.04 0.93 0.95 2v0sA1 ILE 8 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.74 2v0sA1 THR 9 H 0.04 0.04 0.25 -0.55 8.28 8.06 2v0sA1 THR 9 HA 0.03 0.38 1.23 -0.75 4.39 5.28 2v0sA1 THR 9 HB 0.02 0.02 0.04 -0.04 4.32 4.35 2v0sA1 THR 9 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2v0sA1 ILE 10 H 0.04 0.74 0.42 -0.55 8.25 8.91 2v0sA1 ILE 10 HA 0.05 0.34 1.08 -0.75 4.18 4.90 2v0sA1 ILE 10 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 2v0sA1 ILE 10 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 2v0sA1 ILE 10 HG13 0.04 -0.02 -0.41 -0.04 1.21 0.78 2v0sA1 ILE 10 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.81 2v0sA1 ILE 10 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.75 2v0sA1 LEU 11 H 0.05 0.45 0.37 -0.55 8.37 8.71 2v0sA1 LEU 11 HA 0.07 0.25 1.01 -0.75 4.35 4.93 2v0sA1 LEU 11 HB2 0.02 0.01 -0.16 -0.04 1.64 1.46 2v0sA1 LEU 11 HB3 0.05 -0.04 0.13 -0.04 1.64 1.75 2v0sA1 LEU 11 HG 0.23 -0.05 -0.19 -0.04 1.64 1.58 2v0sA1 LEU 11 HD13 0.17 0.01 -0.13 -0.04 0.93 0.94 2v0sA1 LEU 11 HD23 -0.26 0.01 -0.14 -0.04 0.89 0.46 2v0sA1 THR 12 H 0.08 0.65 0.40 -0.55 8.28 8.86 2v0sA1 THR 12 HA 0.05 0.31 0.99 -0.75 4.39 4.99 2v0sA1 THR 12 HB 0.06 0.02 -0.00 -0.04 4.32 4.36 2v0sA1 THR 12 HG23 0.03 0.03 0.05 -0.04 1.22 1.28 2v0sA1 LEU 13 H -0.00 0.69 0.29 -0.55 8.37 8.80 2v0sA1 LEU 13 HA -0.05 0.11 0.57 -0.75 4.35 4.22 2v0sA1 LEU 13 HB2 -0.04 0.07 -0.15 -0.04 1.64 1.47 2v0sA1 LEU 13 HB3 -0.07 -0.00 -0.08 -0.04 1.64 1.45 2v0sA1 LEU 13 HG -0.22 -0.09 -0.69 -0.04 1.64 0.60 2v0sA1 LEU 13 HD13 -0.18 -0.03 -0.16 -0.04 0.93 0.52 2v0sA1 LEU 13 HD23 -0.70 -0.00 -0.15 -0.04 0.89 -0.01 2v0sA1 ASN 14 H -0.14 0.23 0.03 -0.55 8.53 8.10 2v0sA1 ASN 14 HA -0.23 0.07 0.89 -0.75 4.76 4.74 2v0sA1 ASN 14 HB2 -0.38 -0.05 0.08 -0.04 2.88 2.49 2v0sA1 ASN 14 HB3 -0.66 0.04 0.15 -0.04 2.79 2.27 2v0sA1 ASN 14 HD21 -0.32 0.02 -0.04 -0.04 7.03 6.64 2v0sA1 ASN 14 HD22 -0.41 -0.02 -0.00 -0.04 7.74 7.26 2v0sA1 ILE 15 H -0.22 0.57 0.18 -0.55 8.25 8.23 2v0sA1 ILE 15 HA -0.20 0.09 0.24 -0.75 4.18 3.56 2v0sA1 ILE 15 HB -0.18 -0.02 -0.10 -0.04 1.89 1.56 2v0sA1 ILE 15 HG12 -0.15 -0.03 -0.12 -0.04 1.49 1.15 2v0sA1 ILE 15 HG13 -0.16 0.18 -0.10 -0.04 1.21 1.09 2v0sA1 ILE 15 HG23 -0.20 0.03 -0.31 -0.04 0.93 0.40 2v0sA1 ILE 15 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.53 2v0sA1 ASN 16 H -0.25 0.02 -0.12 -0.55 8.53 7.63 2v0sA1 ASN 16 HA -0.23 -0.07 0.33 -0.75 4.76 4.04 2v0sA1 ASN 16 HB2 -0.02 -0.15 -0.09 -0.04 2.88 2.58 2v0sA1 ASN 16 HB3 -0.06 0.29 0.16 -0.04 2.79 3.14 2v0sA1 ASN 16 HD21 0.05 -0.01 0.07 -0.04 7.03 7.10 2v0sA1 ASN 16 HD22 0.02 -0.01 0.10 -0.04 7.74 7.81 2v0sA1 GLY 17 H -0.45 0.38 -0.11 -0.55 8.43 7.71 2v0sA1 GLY 17 HA2 -0.47 0.00 0.07 -0.51 4.01 3.10 2v0sA1 GLY 17 HA3 -0.15 0.08 0.47 -0.51 4.01 3.90 2v0sA1 LEU 18 H -0.07 0.40 0.11 -0.55 8.37 8.27 2v0sA1 LEU 18 HA -0.06 0.15 0.77 -0.75 4.35 4.45 2v0sA1 LEU 18 HB2 -0.08 0.08 0.00 -0.04 1.64 1.60 2v0sA1 LEU 18 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.63 2v0sA1 LEU 18 HG -0.13 0.00 -0.43 -0.04 1.64 1.04 2v0sA1 LEU 18 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2v0sA1 LEU 18 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 2v0sA1 ASN 19 H -0.00 0.11 0.01 -0.55 8.53 8.11 2v0sA1 ASN 19 HA -0.02 0.16 0.56 -0.75 4.76 4.71 2v0sA1 ASN 19 HB2 0.02 -0.00 0.06 -0.04 2.88 2.92 2v0sA1 ASN 19 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 2v0sA1 ASN 19 HD21 0.06 0.54 0.04 -0.04 7.03 7.62 2v0sA1 ASN 19 HD22 0.08 -0.06 0.04 -0.04 7.74 7.76 2v0sA1 SER 20 H -0.02 0.14 -0.47 -0.55 8.46 7.57 2v0sA1 SER 20 HA -0.01 0.23 0.85 -0.75 4.49 4.81 2v0sA1 SER 20 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2v0sA1 SER 20 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.92 2v0sA1 ALA 21 H -0.00 0.22 0.12 -0.55 8.40 8.19 2v0sA1 ALA 21 HA 0.01 0.17 0.44 -0.75 4.34 4.20 2v0sA1 ALA 21 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2v0sA1 ILE 22 H 0.00 0.08 -0.15 -0.55 8.25 7.63 2v0sA1 ILE 22 HA 0.03 0.12 0.46 -0.75 4.18 4.04 2v0sA1 ILE 22 HB -0.01 0.01 0.08 -0.04 1.89 1.93 2v0sA1 ILE 22 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.47 2v0sA1 ILE 22 HG13 0.03 0.02 -0.13 -0.04 1.21 1.09 2v0sA1 ILE 22 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.87 2v0sA1 ILE 22 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 2v0sA1 LYS 23 H -0.00 0.05 -0.20 -0.55 8.42 7.71 2v0sA1 LYS 23 HA -0.01 0.08 0.48 -0.75 4.32 4.11 2v0sA1 LYS 23 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.87 2v0sA1 LYS 23 HB3 -0.05 0.15 0.05 -0.04 1.79 1.90 2v0sA1 LYS 23 HG2 -0.04 0.12 0.08 -0.04 1.46 1.58 2v0sA1 LYS 23 HG3 -0.02 -0.15 0.03 -0.04 1.46 1.28 2v0sA1 LYS 23 HD2 -0.06 0.48 -0.01 -0.04 1.69 2.07 2v0sA1 LYS 23 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2v0sA1 LYS 23 HE2 -0.01 -0.10 -0.08 -0.04 2.99 2.76 2v0sA1 LYS 23 HE3 -0.03 -0.10 -0.21 -0.04 2.99 2.60 2v0sA1 ARG 24 H 0.00 0.39 -0.21 -0.55 8.46 8.09 2v0sA1 ARG 24 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2v0sA1 ARG 24 HB2 0.01 0.02 0.16 -0.04 1.90 2.06 2v0sA1 ARG 24 HB3 -0.00 0.02 0.07 -0.04 1.80 1.84 2v0sA1 ARG 24 HG2 -0.04 -0.09 0.03 -0.04 1.67 1.53 2v0sA1 ARG 24 HG3 -0.03 0.13 0.05 -0.04 1.67 1.79 2v0sA1 ARG 24 HD2 -0.03 0.08 0.01 -0.04 3.22 3.23 2v0sA1 ARG 24 HD3 -0.05 0.04 -0.08 -0.04 3.22 3.09 2v0sA1 HIS 25 H 0.11 0.48 -0.15 -0.55 8.41 8.31 2v0sA1 HIS 25 HA 0.00 0.04 0.48 -0.75 4.63 4.40 2v0sA1 HIS 25 HB2 0.00 0.02 0.14 -0.04 3.26 3.39 2v0sA1 HIS 25 HB3 0.00 0.05 0.21 -0.04 3.20 3.42 2v0sA1 HIS 25 HD2 0.02 0.01 -0.18 -0.04 6.97 6.77 2v0sA1 HIS 25 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2v0sA1 ARG 26 H 0.09 0.61 -0.05 -0.55 8.46 8.55 2v0sA1 ARG 26 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2v0sA1 ARG 26 HB2 0.02 0.09 0.13 -0.04 1.90 2.10 2v0sA1 ARG 26 HB3 0.04 -0.06 0.04 -0.04 1.80 1.77 2v0sA1 ARG 26 HG2 0.17 -0.01 0.06 -0.04 1.67 1.85 2v0sA1 ARG 26 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.68 2v0sA1 ARG 26 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.25 2v0sA1 ARG 26 HD3 0.13 -0.02 0.01 -0.04 3.22 3.30 2v0sA1 LEU 27 H -0.03 0.63 -0.15 -0.55 8.37 8.28 2v0sA1 LEU 27 HA -0.01 -0.02 0.44 -0.75 4.35 4.00 2v0sA1 LEU 27 HB2 -0.09 0.06 0.07 -0.04 1.64 1.65 2v0sA1 LEU 27 HB3 -0.06 0.11 0.11 -0.04 1.64 1.77 2v0sA1 LEU 27 HG -0.06 -0.00 -0.31 -0.04 1.64 1.22 2v0sA1 LEU 27 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 2v0sA1 LEU 27 HD23 -0.09 -0.00 -0.13 -0.04 0.89 0.63 2v0sA1 ALA 28 H -0.07 0.61 -0.11 -0.55 8.40 8.29 2v0sA1 ALA 28 HA -0.12 -0.01 0.42 -0.75 4.34 3.88 2v0sA1 ALA 28 HB3 -0.08 0.04 0.16 -0.04 1.41 1.49 2v0sA1 SER 29 H -0.15 0.49 -0.18 -0.55 8.46 8.07 2v0sA1 SER 29 HA -0.07 0.02 0.43 -0.75 4.49 4.12 2v0sA1 SER 29 HB2 -0.03 0.08 0.15 -0.04 3.95 4.11 2v0sA1 SER 29 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.87 2v0sA1 TRP 30 H 0.15 0.53 -0.15 -0.55 7.97 7.96 2v0sA1 TRP 30 HA -0.08 0.00 0.33 -0.75 4.62 4.12 2v0sA1 TRP 30 HB2 -0.07 0.03 0.12 -0.04 3.23 3.26 2v0sA1 TRP 30 HB3 -0.12 0.09 0.16 -0.04 3.23 3.32 2v0sA1 TRP 30 HD1 -0.08 -0.02 0.02 -0.04 7.22 7.10 2v0sA1 TRP 30 HE1 -0.10 0.05 -0.02 -0.04 10.20 10.09 2v0sA1 TRP 30 HE3 -0.15 0.08 -0.21 -0.04 7.59 7.27 2v0sA1 TRP 30 HZ2 -0.07 0.02 -0.07 -0.04 7.44 7.29 2v0sA1 TRP 30 HZ3 -0.11 -0.01 -0.17 -0.04 7.13 6.79 2v0sA1 TRP 30 HH2 -0.06 -0.03 -0.12 -0.04 7.19 6.93 2v0sA1 ILE 31 H 0.04 0.71 -0.09 -0.55 8.25 8.37 2v0sA1 ILE 31 HA -0.39 -0.02 0.39 -0.75 4.18 3.41 2v0sA1 ILE 31 HB -0.44 0.10 0.08 -0.04 1.89 1.60 2v0sA1 ILE 31 HG12 -0.10 -0.06 -0.08 -0.04 1.49 1.21 2v0sA1 ILE 31 HG13 0.08 0.12 -0.02 -0.04 1.21 1.35 2v0sA1 ILE 31 HG23 -1.57 -0.01 -0.21 -0.04 0.93 -0.90 2v0sA1 ILE 31 HD13 -0.28 -0.02 -0.17 -0.04 0.88 0.36 2v0sA1 LYS 32 H -0.18 0.56 -0.17 -0.55 8.42 8.07 2v0sA1 LYS 32 HA 0.18 0.00 0.30 -0.75 4.32 4.04 2v0sA1 LYS 32 HB2 0.06 0.04 0.13 -0.04 1.87 2.06 2v0sA1 LYS 32 HB3 -0.01 0.08 0.17 -0.04 1.79 1.98 2v0sA1 LYS 32 HG2 0.05 0.01 -0.18 -0.04 1.46 1.29 2v0sA1 LYS 32 HG3 0.17 -0.03 0.04 -0.04 1.46 1.60 2v0sA1 LYS 32 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 2v0sA1 LYS 32 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 2v0sA1 LYS 32 HE2 0.08 -0.01 -0.02 -0.04 2.99 2.99 2v0sA1 LYS 32 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 2v0sA1 SER 33 H -0.13 0.49 -0.21 -0.55 8.46 8.06 2v0sA1 SER 33 HA -0.07 0.00 0.44 -0.75 4.49 4.11 2v0sA1 SER 33 HB2 -0.27 0.10 0.13 -0.04 3.95 3.87 2v0sA1 SER 33 HB3 -0.16 -0.08 -0.02 -0.04 3.93 3.63 2v0sA1 GLN 34 H -0.45 0.50 -0.11 -0.55 8.47 7.86 2v0sA1 GLN 34 HA -0.32 -0.00 0.46 -0.75 4.36 3.75 2v0sA1 GLN 34 HB2 -0.71 0.07 0.09 -0.04 2.15 1.56 2v0sA1 GLN 34 HB3 -0.48 -0.09 -0.07 -0.04 2.02 1.34 2v0sA1 GLN 34 HG2 -1.46 0.10 0.01 -0.04 2.40 1.01 2v0sA1 GLN 34 HG3 -2.28 -0.11 -0.08 -0.04 2.39 -0.11 2v0sA1 GLN 34 HE21 -0.22 -0.03 -0.06 -0.04 6.97 6.62 2v0sA1 GLN 34 HE22 -0.57 -0.01 -0.06 -0.04 7.69 7.01 2v0sA1 ASP 35 H -0.10 0.54 -0.27 -0.55 8.40 8.02 2v0sA1 ASP 35 HA 0.40 0.01 0.23 -0.75 4.63 4.52 2v0sA1 ASP 35 HB2 0.06 0.18 -0.12 -0.04 2.71 2.78 2v0sA1 ASP 35 HB3 0.03 0.03 -0.05 -0.04 2.70 2.67 2v0sA1 PRO 36 HA 0.08 0.06 0.49 -0.51 4.44 4.57 2v0sA1 PRO 36 HB2 0.10 0.09 -0.28 -0.04 2.28 2.15 2v0sA1 PRO 36 HB3 -0.01 -0.02 -0.14 -0.04 2.02 1.81 2v0sA1 PRO 36 HG2 0.03 -0.01 -0.19 -0.04 2.03 1.81 2v0sA1 PRO 36 HG3 -0.15 -0.04 -0.13 -0.04 2.03 1.67 2v0sA1 PRO 36 HD2 -0.05 0.14 0.03 -0.04 3.68 3.77 2v0sA1 PRO 36 HD3 -0.19 0.04 -0.22 -0.04 3.65 3.24 2v0sA1 SER 37 H 0.09 0.19 0.34 -0.55 8.46 8.54 2v0sA1 SER 37 HA 0.08 0.02 0.68 -0.75 4.49 4.52 2v0sA1 SER 37 HB2 0.05 0.12 0.21 -0.04 3.95 4.29 2v0sA1 SER 37 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 2v0sA1 VAL 38 H 0.10 0.50 0.25 -0.55 8.24 8.54 2v0sA1 VAL 38 HA 0.12 0.34 0.96 -0.75 4.13 4.80 2v0sA1 VAL 38 HB 0.03 -0.06 0.08 -0.04 2.12 2.13 2v0sA1 VAL 38 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 2v0sA1 VAL 38 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.64 2v0sA1 CYS 39 H 0.09 0.70 0.29 -0.55 8.50 9.03 2v0sA1 CYS 39 HA 0.04 0.18 1.00 -0.75 4.58 5.05 2v0sA1 CYS 39 HB2 -0.06 0.06 -0.20 -0.04 2.97 2.73 2v0sA1 CYS 39 HB3 -0.06 -0.06 0.05 -0.04 2.97 2.86 2v0sA1 CYS 40 H 0.05 0.74 0.37 -0.55 8.50 9.11 2v0sA1 CYS 40 HA 0.04 0.26 1.03 -0.75 4.58 5.15 2v0sA1 CYS 40 HB2 0.06 -0.04 0.24 -0.04 2.97 3.18 2v0sA1 CYS 40 HB3 0.06 -0.03 0.02 -0.04 2.97 2.98 2v0sA1 ILE 41 H 0.01 0.73 0.37 -0.55 8.25 8.81 2v0sA1 ILE 41 HA -0.05 0.36 1.00 -0.75 4.18 4.74 2v0sA1 ILE 41 HB -0.04 -0.05 0.06 -0.04 1.89 1.82 2v0sA1 ILE 41 HG12 -0.02 -0.04 -0.45 -0.04 1.49 0.94 2v0sA1 ILE 41 HG13 -0.06 0.01 -0.17 -0.04 1.21 0.96 2v0sA1 ILE 41 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.57 2v0sA1 ILE 41 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.68 2v0sA1 GLN 42 H -0.12 0.53 0.40 -0.55 8.47 8.73 2v0sA1 GLN 42 HA -0.10 0.26 1.03 -0.75 4.36 4.79 2v0sA1 GLN 42 HB2 -0.20 -0.10 0.07 -0.04 2.15 1.88 2v0sA1 GLN 42 HB3 -0.20 -0.00 0.11 -0.04 2.02 1.89 2v0sA1 GLN 42 HG2 0.12 0.05 -0.04 -0.04 2.40 2.49 2v0sA1 GLN 42 HG3 0.05 0.11 -0.30 -0.04 2.39 2.21 2v0sA1 GLN 42 HE21 0.04 0.02 -0.24 -0.04 6.97 6.74 2v0sA1 GLN 42 HE22 0.07 0.07 -0.32 -0.04 7.69 7.47 2v0sA1 GLU 43 H -0.36 0.35 0.14 -0.55 8.60 8.18 2v0sA1 GLU 43 HA -0.33 0.18 0.28 -0.75 4.29 3.66 2v0sA1 GLU 43 HB2 -0.44 -0.04 0.01 -0.04 2.09 1.59 2v0sA1 GLU 43 HB3 -0.59 -0.01 0.22 -0.04 1.99 1.57 2v0sA1 GLU 43 HG2 -0.82 0.00 0.09 -0.04 2.34 1.56 2v0sA1 GLU 43 HG3 -1.19 -0.02 -0.06 -0.04 2.34 1.03 2v0sA1 THR 44 H -0.16 0.43 -0.22 -0.55 8.28 7.78 2v0sA1 THR 44 HA -0.18 0.09 0.33 -0.75 4.39 3.87 2v0sA1 THR 44 HB -0.07 0.04 -0.12 -0.04 4.32 4.13 2v0sA1 THR 44 HG23 -0.08 0.04 -0.34 -0.04 1.22 0.80 2v0sA1 HIS 45 H -0.02 0.55 -0.21 -0.55 8.41 8.19 2v0sA1 HIS 45 HA -0.07 0.09 -0.13 -0.75 4.63 3.76 2v0sA1 HIS 45 HB2 -0.06 -0.05 -0.05 -0.04 3.26 3.06 2v0sA1 HIS 45 HB3 -0.04 0.05 -0.01 -0.04 3.20 3.15 2v0sA1 HIS 45 HD2 -0.13 0.11 -0.08 -0.04 6.97 6.84 2v0sA1 HIS 45 HE1 -0.04 0.03 -0.10 -0.04 7.75 7.59 2v0sA1 LEU 46 H 0.00 0.00 -0.53 -0.55 8.37 7.30 2v0sA1 LEU 46 HA 0.00 0.08 0.50 -0.75 4.35 4.18 2v0sA1 LEU 46 HB2 -0.02 -0.06 -0.16 -0.04 1.64 1.36 2v0sA1 LEU 46 HB3 -0.02 0.05 -0.30 -0.04 1.64 1.33 2v0sA1 LEU 46 HG -0.04 0.02 -0.32 -0.04 1.64 1.26 2v0sA1 LEU 46 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.69 2v0sA1 LEU 46 HD23 -0.04 0.05 -0.23 -0.04 0.89 0.63 2v0sA1 THR 47 H 0.01 0.08 0.03 -0.55 8.28 7.85 2v0sA1 THR 47 HA 0.01 0.36 0.46 -0.75 4.39 4.46 2v0sA1 THR 47 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 2v0sA1 THR 47 HG23 0.00 0.02 -0.34 -0.04 1.22 0.87 2v0sA1 CYS 48 H 0.01 0.55 0.15 -0.55 8.50 8.67 2v0sA1 CYS 48 HA 0.02 0.07 0.38 -0.75 4.58 4.30 2v0sA1 CYS 48 HB2 0.02 0.00 0.06 -0.04 2.97 3.01 2v0sA1 CYS 48 HB3 0.01 0.15 0.01 -0.04 2.97 3.10 2v0sA1 ARG 49 H 0.03 0.06 -0.31 -0.55 8.46 7.69 2v0sA1 ARG 49 HA 0.05 0.18 0.61 -0.75 4.34 4.42 2v0sA1 ARG 49 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.88 2v0sA1 ARG 49 HB3 0.04 0.04 0.10 -0.04 1.80 1.93 2v0sA1 ARG 49 HG2 0.02 0.05 -0.02 -0.04 1.67 1.68 2v0sA1 ARG 49 HG3 0.02 -0.08 -0.03 -0.04 1.67 1.54 2v0sA1 ARG 49 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2v0sA1 ARG 49 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2v0sA1 ASP 50 H 0.04 0.52 -0.50 -0.55 8.40 7.92 2v0sA1 ASP 50 HA 0.14 0.22 0.80 -0.75 4.63 5.04 2v0sA1 ASP 50 HB2 0.01 -0.13 0.05 -0.04 2.71 2.59 2v0sA1 ASP 50 HB3 -0.04 0.02 0.11 -0.04 2.70 2.74 2v0sA1 THR 51 H 0.07 0.27 -0.24 -0.55 8.28 7.83 2v0sA1 THR 51 HA -0.01 0.04 0.20 -0.75 4.39 3.86 2v0sA1 THR 51 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 2v0sA1 THR 51 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 2v0sA1 HIS 52 H 0.22 0.09 -0.40 -0.55 8.41 7.77 2v0sA1 HIS 52 HA 0.01 0.15 0.33 -0.75 4.63 4.36 2v0sA1 HIS 52 HB2 0.01 0.02 0.02 -0.04 3.26 3.27 2v0sA1 HIS 52 HB3 0.01 -0.02 0.01 -0.04 3.20 3.16 2v0sA1 HIS 52 HD2 0.01 0.00 -0.23 -0.04 6.97 6.71 2v0sA1 HIS 52 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2v0sA1 ARG 53 H -0.48 0.36 -0.46 -0.55 8.46 7.32 2v0sA1 ARG 53 HA -0.27 0.02 0.38 -0.75 4.34 3.72 2v0sA1 ARG 53 HB2 -0.20 0.12 0.02 -0.04 1.90 1.81 2v0sA1 ARG 53 HB3 -0.15 -0.04 0.01 -0.04 1.80 1.58 2v0sA1 ARG 53 HG2 -0.39 -0.03 -0.01 -0.04 1.67 1.20 2v0sA1 ARG 53 HG3 -0.64 0.00 0.03 -0.04 1.67 1.02 2v0sA1 ARG 53 HD2 -0.10 0.00 0.01 -0.04 3.22 3.09 2v0sA1 ARG 53 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.05 2v0sA1 LEU 54 H -0.08 0.37 -0.40 -0.55 8.37 7.71 2v0sA1 LEU 54 HA -0.04 0.05 0.62 -0.75 4.35 4.23 2v0sA1 LEU 54 HB2 -0.04 -0.08 -0.02 -0.04 1.64 1.45 2v0sA1 LEU 54 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 2v0sA1 LEU 54 HG -0.02 0.02 -0.25 -0.04 1.64 1.36 2v0sA1 LEU 54 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.73 2v0sA1 LEU 54 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.64 2v0sA1 LYS 55 H -0.01 0.31 0.12 -0.55 8.42 8.29 2v0sA1 LYS 55 HA 0.03 0.17 0.58 -0.75 4.32 4.35 2v0sA1 LYS 55 HB2 0.03 -0.02 0.01 -0.04 1.87 1.85 2v0sA1 LYS 55 HB3 0.04 -0.08 -0.10 -0.04 1.79 1.61 2v0sA1 LYS 55 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 2v0sA1 LYS 55 HG3 0.02 0.17 -0.49 -0.04 1.46 1.12 2v0sA1 LYS 55 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.57 2v0sA1 LYS 55 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.56 2v0sA1 LYS 55 HE2 0.09 0.07 -0.03 -0.04 2.99 3.08 2v0sA1 LYS 55 HE3 0.06 -0.09 -0.03 -0.04 2.99 2.89 2v0sA1 ILE 56 H 0.08 0.36 -0.02 -0.55 8.25 8.12 2v0sA1 ILE 56 HA 0.06 0.13 0.86 -0.75 4.18 4.47 2v0sA1 ILE 56 HB 0.12 0.03 0.01 -0.04 1.89 2.01 2v0sA1 ILE 56 HG12 -0.02 0.14 -0.36 -0.04 1.49 1.22 2v0sA1 ILE 56 HG13 -0.01 -0.02 -0.34 -0.04 1.21 0.80 2v0sA1 ILE 56 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.77 2v0sA1 ILE 56 HD13 -0.14 -0.01 -0.17 -0.04 0.88 0.53 2v0sA1 LYS 57 H 0.10 0.17 0.06 -0.55 8.42 8.19 2v0sA1 LYS 57 HA 0.09 0.00 0.39 -0.75 4.32 4.06 2v0sA1 LYS 57 HB2 0.07 0.02 0.08 -0.04 1.87 1.99 2v0sA1 LYS 57 HB3 0.09 0.02 0.12 -0.04 1.79 1.99 2v0sA1 LYS 57 HG2 0.07 0.03 -0.18 -0.04 1.46 1.34 2v0sA1 LYS 57 HG3 0.05 -0.06 -0.02 -0.04 1.46 1.39 2v0sA1 LYS 57 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 2v0sA1 LYS 57 HD3 0.04 0.01 -0.02 -0.04 1.68 1.68 2v0sA1 LYS 57 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2v0sA1 LYS 57 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2v0sA1 GLY 58 H 0.05 0.10 0.16 -0.55 8.43 8.19 2v0sA1 GLY 58 HA2 -0.18 -0.02 0.40 -0.51 4.01 3.70 2v0sA1 GLY 58 HA3 -0.06 0.24 0.77 -0.51 4.01 4.45 2v0sA1 TRP 59 H 0.31 0.64 -0.20 -0.55 7.97 8.18 2v0sA1 TRP 59 HA -0.02 0.17 0.80 -0.75 4.62 4.81 2v0sA1 TRP 59 HB2 -0.01 0.01 -0.06 -0.04 3.23 3.13 2v0sA1 TRP 59 HB3 -0.02 -0.02 -0.04 -0.04 3.23 3.10 2v0sA1 TRP 59 HD1 -0.02 -0.10 -0.68 -0.04 7.22 6.38 2v0sA1 TRP 59 HE1 -0.02 0.27 -0.25 -0.04 10.20 10.16 2v0sA1 TRP 59 HE3 -0.01 0.05 -0.49 -0.04 7.59 7.10 2v0sA1 TRP 59 HZ2 -0.05 0.13 -0.15 -0.04 7.44 7.33 2v0sA1 TRP 59 HZ3 -0.03 0.04 -0.04 -0.04 7.13 7.06 2v0sA1 TRP 59 HH2 -0.05 0.07 -0.07 -0.04 7.19 7.10 2v0sA1 ARG 60 H -0.02 0.10 0.02 -0.55 8.46 8.01 2v0sA1 ARG 60 HA 0.04 0.06 0.36 -0.75 4.34 4.05 2v0sA1 ARG 60 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 2v0sA1 ARG 60 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.75 2v0sA1 ARG 60 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2v0sA1 ARG 60 HG3 -0.01 -0.10 0.03 -0.04 1.67 1.56 2v0sA1 ARG 60 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2v0sA1 ARG 60 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2v0sA1 LYS 61 H -0.02 0.14 0.01 -0.55 8.42 8.00 2v0sA1 LYS 61 HA -0.17 0.06 0.62 -0.75 4.32 4.09 2v0sA1 LYS 61 HB2 -0.00 0.07 0.18 -0.04 1.87 2.07 2v0sA1 LYS 61 HB3 -0.20 -0.01 -0.03 -0.04 1.79 1.51 2v0sA1 LYS 61 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2v0sA1 LYS 61 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2v0sA1 LYS 61 HD2 0.24 0.02 0.02 -0.04 1.69 1.93 2v0sA1 LYS 61 HD3 0.34 -0.02 -0.01 -0.04 1.68 1.95 2v0sA1 LYS 61 HE2 0.10 -0.04 0.03 -0.04 2.99 3.03 2v0sA1 LYS 61 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 2v0sA1 ILE 62 H -0.25 0.28 0.22 -0.55 8.25 7.95 2v0sA1 ILE 62 HA -0.10 0.24 0.94 -0.75 4.18 4.50 2v0sA1 ILE 62 HB -0.04 0.04 0.10 -0.04 1.89 1.94 2v0sA1 ILE 62 HG12 0.04 -0.05 -0.20 -0.04 1.49 1.24 2v0sA1 ILE 62 HG13 0.02 0.09 -0.57 -0.04 1.21 0.71 2v0sA1 ILE 62 HG23 -0.00 -0.03 -0.24 -0.04 0.93 0.61 2v0sA1 ILE 62 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 2v0sA1 TYR 63 H 0.04 0.71 0.29 -0.55 8.29 8.78 2v0sA1 TYR 63 HA 0.05 0.17 0.95 -0.75 4.56 4.97 2v0sA1 TYR 63 HB2 0.05 -0.06 0.10 -0.04 3.06 3.12 2v0sA1 TYR 63 HB3 0.06 -0.01 0.01 -0.04 2.98 3.00 2v0sA1 TYR 63 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 2v0sA1 TYR 63 HE2 0.11 0.02 -0.10 -0.04 6.85 6.84 2v0sA1 GLN 64 H 0.14 0.24 0.19 -0.55 8.47 8.49 2v0sA1 GLN 64 HA 0.07 0.25 1.14 -0.75 4.36 5.06 2v0sA1 GLN 64 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 2v0sA1 GLN 64 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 2v0sA1 GLN 64 HG2 0.02 0.02 -0.20 -0.04 2.40 2.20 2v0sA1 GLN 64 HG3 0.03 -0.01 -0.50 -0.04 2.39 1.87 2v0sA1 GLN 64 HE21 0.00 0.42 0.08 -0.04 6.97 7.43 2v0sA1 GLN 64 HE22 0.01 0.03 -0.10 -0.04 7.69 7.58 2v0sA1 ALA 65 H 0.03 0.58 0.28 -0.55 8.40 8.75 2v0sA1 ALA 65 HA 0.01 0.17 0.81 -0.75 4.34 4.58 2v0sA1 ALA 65 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 2v0sA1 ASN 66 H -0.00 0.35 0.18 -0.55 8.53 8.51 2v0sA1 ASN 66 HA -0.01 0.05 0.97 -0.75 4.76 5.01 2v0sA1 ASN 66 HB2 0.01 -0.07 -0.12 -0.04 2.88 2.66 2v0sA1 ASN 66 HB3 0.00 0.26 -0.14 -0.04 2.79 2.86 2v0sA1 ASN 66 HD21 -0.01 -0.05 -0.20 -0.04 7.03 6.73 2v0sA1 ASN 66 HD22 -0.01 0.38 -0.11 -0.04 7.74 7.96 2v0sA1 GLY 67 H -0.01 0.19 0.07 -0.55 8.43 8.14 2v0sA1 GLY 67 HA2 0.01 0.35 0.85 -0.51 4.01 4.71 2v0sA1 GLY 67 HA3 0.01 0.00 0.39 -0.51 4.01 3.90 2v0sA1 LYS 68 H 0.01 0.13 0.20 -0.55 8.42 8.21 2v0sA1 LYS 68 HA 0.01 0.04 0.72 -0.75 4.32 4.33 2v0sA1 LYS 68 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 2v0sA1 LYS 68 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 2v0sA1 LYS 68 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2v0sA1 LYS 68 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 2v0sA1 LYS 68 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2v0sA1 LYS 68 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2v0sA1 LYS 68 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 2v0sA1 LYS 68 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2v0sA1 GLN 69 H 0.00 0.02 -0.03 -0.55 8.47 7.91 2v0sA1 GLN 69 HA -0.01 0.23 0.84 -0.75 4.36 4.67 2v0sA1 GLN 69 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 2v0sA1 GLN 69 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 2v0sA1 GLN 69 HG2 -0.00 0.08 -0.05 -0.04 2.40 2.39 2v0sA1 GLN 69 HG3 0.00 -0.09 -0.13 -0.04 2.39 2.13 2v0sA1 GLN 69 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 2v0sA1 GLN 69 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 2v0sA1 LYS 70 H -0.03 0.15 0.02 -0.55 8.42 8.00 2v0sA1 LYS 70 HA -0.01 0.28 0.38 -0.75 4.32 4.21 2v0sA1 LYS 70 HB2 -0.05 -0.06 0.20 -0.04 1.87 1.91 2v0sA1 LYS 70 HB3 -0.04 0.04 0.23 -0.04 1.79 1.98 2v0sA1 LYS 70 HG2 0.00 0.11 0.05 -0.04 1.46 1.58 2v0sA1 LYS 70 HG3 -0.01 -0.08 -0.01 -0.04 1.46 1.31 2v0sA1 LYS 70 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 2v0sA1 LYS 70 HD3 -0.00 0.01 0.07 -0.04 1.68 1.72 2v0sA1 LYS 70 HE2 0.00 0.02 0.04 -0.04 2.99 3.00 2v0sA1 LYS 70 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2v0sA1 LYS 71 H -0.04 0.63 -0.30 -0.55 8.42 8.16 2v0sA1 LYS 71 HA -0.34 0.13 0.63 -0.75 4.32 3.99 2v0sA1 LYS 71 HB2 -0.06 -0.05 0.05 -0.04 1.87 1.78 2v0sA1 LYS 71 HB3 -0.12 0.06 -0.27 -0.04 1.79 1.42 2v0sA1 LYS 71 HG2 -0.02 -0.06 -0.24 -0.04 1.46 1.09 2v0sA1 LYS 71 HG3 0.01 0.03 -0.30 -0.04 1.46 1.16 2v0sA1 LYS 71 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 2v0sA1 LYS 71 HD3 -0.02 -0.01 -0.13 -0.04 1.68 1.47 2v0sA1 LYS 71 HE2 0.01 -0.09 -0.05 -0.04 2.99 2.83 2v0sA1 LYS 71 HE3 0.05 0.03 -0.06 -0.04 2.99 2.96 2v0sA1 ALA 72 H 0.06 0.09 0.12 -0.55 8.40 8.13 2v0sA1 ALA 72 HA -0.07 -0.00 0.37 -0.75 4.34 3.88 2v0sA1 ALA 72 HB3 -0.29 0.08 0.07 -0.04 1.41 1.23 2v0sA1 GLY 73 H -0.10 0.46 0.33 -0.55 8.43 8.56 2v0sA1 GLY 73 HA2 -0.03 0.24 0.73 -0.51 4.01 4.44 2v0sA1 GLY 73 HA3 -0.04 -0.02 0.76 -0.51 4.01 4.21 2v0sA1 VAL 74 H -0.01 0.67 0.41 -0.55 8.24 8.76 2v0sA1 VAL 74 HA -0.03 0.18 0.88 -0.75 4.13 4.40 2v0sA1 VAL 74 HB 0.06 0.09 0.00 -0.04 2.12 2.23 2v0sA1 VAL 74 HG13 0.08 0.01 -0.28 -0.04 0.97 0.73 2v0sA1 VAL 74 HG23 0.06 -0.04 -0.28 -0.04 0.95 0.65 2v0sA1 ALA 75 H 0.01 0.56 0.34 -0.55 8.40 8.77 2v0sA1 ALA 75 HA 0.05 0.31 0.94 -0.75 4.34 4.88 2v0sA1 ALA 75 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.27 2v0sA1 ILE 76 H 0.12 0.72 0.32 -0.55 8.25 8.87 2v0sA1 ILE 76 HA 0.07 0.32 0.99 -0.75 4.18 4.80 2v0sA1 ILE 76 HB 0.19 -0.06 0.11 -0.04 1.89 2.09 2v0sA1 ILE 76 HG12 0.07 0.03 0.00 -0.04 1.49 1.56 2v0sA1 ILE 76 HG13 0.09 -0.11 -0.31 -0.04 1.21 0.85 2v0sA1 ILE 76 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 2v0sA1 ILE 76 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 2v0sA1 LEU 77 H 0.06 0.67 0.30 -0.55 8.37 8.85 2v0sA1 LEU 77 HA 0.07 0.29 0.97 -0.75 4.35 4.93 2v0sA1 LEU 77 HB2 0.02 -0.07 0.05 -0.04 1.64 1.60 2v0sA1 LEU 77 HB3 0.21 0.09 -0.07 -0.04 1.64 1.82 2v0sA1 LEU 77 HG 0.02 0.01 -0.19 -0.04 1.64 1.44 2v0sA1 LEU 77 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.63 2v0sA1 LEU 77 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 2v0sA1 VAL 78 H 0.12 0.71 0.27 -0.55 8.24 8.79 2v0sA1 VAL 78 HA 0.11 0.25 1.08 -0.75 4.13 4.82 2v0sA1 VAL 78 HB 0.03 -0.05 0.09 -0.04 2.12 2.15 2v0sA1 VAL 78 HG13 -0.06 0.04 -0.01 -0.04 0.97 0.90 2v0sA1 VAL 78 HG23 -0.20 -0.01 -0.23 -0.04 0.95 0.47 2v0sA1 SER 79 H -0.00 0.77 0.35 -0.55 8.46 9.03 2v0sA1 SER 79 HA -1.49 0.11 0.54 -0.75 4.49 2.90 2v0sA1 SER 79 HB2 -0.38 0.32 0.18 -0.04 3.95 4.03 2v0sA1 SER 79 HB3 -0.18 -0.03 0.29 -0.04 3.93 3.97 2v0sA1 ASP 80 H -0.65 0.84 0.46 -0.55 8.40 8.50 2v0sA1 ASP 80 HA -0.15 0.07 0.59 -0.75 4.63 4.39 2v0sA1 ASP 80 HB2 -0.29 0.05 0.17 -0.04 2.71 2.60 2v0sA1 ASP 80 HB3 -0.14 0.00 0.08 -0.04 2.70 2.60 2v0sA1 LYS 81 H -0.33 0.08 -0.22 -0.55 8.42 7.40 2v0sA1 LYS 81 HA -0.10 0.12 0.65 -0.75 4.32 4.23 2v0sA1 LYS 81 HB2 -0.16 0.03 -0.00 -0.04 1.87 1.70 2v0sA1 LYS 81 HB3 -0.09 0.00 0.10 -0.04 1.79 1.76 2v0sA1 LYS 81 HG2 -0.23 -0.06 0.01 -0.04 1.46 1.13 2v0sA1 LYS 81 HG3 -0.14 0.04 0.01 -0.04 1.46 1.34 2v0sA1 LYS 81 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 2v0sA1 LYS 81 HD3 -0.10 0.04 -0.08 -0.04 1.68 1.49 2v0sA1 LYS 81 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.77 2v0sA1 LYS 81 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.88 2v0sA1 THR 82 H -0.13 0.43 -0.36 -0.55 8.28 7.67 2v0sA1 THR 82 HA -0.01 0.07 0.68 -0.75 4.39 4.38 2v0sA1 THR 82 HB -0.01 0.15 0.15 -0.04 4.32 4.57 2v0sA1 THR 82 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 2v0sA1 ASP 83 H 0.03 0.14 0.08 -0.55 8.40 8.10 2v0sA1 ASP 83 HA 0.04 0.18 0.73 -0.75 4.63 4.83 2v0sA1 ASP 83 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 2v0sA1 ASP 83 HB3 0.02 -0.13 0.25 -0.04 2.70 2.80 2v0sA1 PHE 84 H 0.19 0.37 -0.01 -0.55 8.34 8.34 2v0sA1 PHE 84 HA 0.02 0.26 0.93 -0.75 4.62 5.08 2v0sA1 PHE 84 HB2 0.05 -0.01 -0.09 -0.04 3.15 3.06 2v0sA1 PHE 84 HB3 0.06 0.02 0.06 -0.04 3.06 3.16 2v0sA1 PHE 84 HD2 0.12 0.03 -0.18 -0.04 7.28 7.21 2v0sA1 PHE 84 HE2 0.05 -0.02 -0.24 -0.04 7.38 7.13 2v0sA1 PHE 84 HZ -0.01 -0.00 -0.43 -0.04 7.32 6.83 2v0sA1 LYS 85 H -0.40 0.59 0.23 -0.55 8.42 8.28 2v0sA1 LYS 85 HA -0.25 0.23 0.92 -0.75 4.32 4.47 2v0sA1 LYS 85 HB2 -0.17 -0.07 0.15 -0.04 1.87 1.74 2v0sA1 LYS 85 HB3 -0.15 0.05 0.03 -0.04 1.79 1.68 2v0sA1 LYS 85 HG2 -0.07 -0.02 -0.31 -0.04 1.46 1.02 2v0sA1 LYS 85 HG3 -0.07 -0.05 -0.05 -0.04 1.46 1.25 2v0sA1 LYS 85 HD2 -0.08 0.11 0.10 -0.04 1.69 1.79 2v0sA1 LYS 85 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2v0sA1 LYS 85 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2v0sA1 LYS 85 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.90 2v0sA1 PRO 86 HA -0.46 0.12 0.52 -0.51 4.44 4.11 2v0sA1 PRO 86 HB2 -0.05 -0.00 -0.06 -0.04 2.28 2.12 2v0sA1 PRO 86 HB3 0.07 0.01 0.03 -0.04 2.02 2.09 2v0sA1 PRO 86 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2v0sA1 PRO 86 HG3 0.13 0.03 0.03 -0.04 2.03 2.18 2v0sA1 PRO 86 HD2 -0.12 0.09 0.21 -0.04 3.68 3.81 2v0sA1 PRO 86 HD3 -0.14 0.21 0.02 -0.04 3.65 3.70 2v0sA1 THR 87 H -0.08 0.65 0.43 -0.55 8.28 8.74 2v0sA1 THR 87 HA -0.05 0.19 0.79 -0.75 4.39 4.57 2v0sA1 THR 87 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 2v0sA1 THR 87 HG23 -0.07 0.02 -0.14 -0.04 1.22 0.99 2v0sA1 LYS 88 H -0.01 0.36 0.32 -0.55 8.42 8.53 2v0sA1 LYS 88 HA -0.01 0.13 0.56 -0.75 4.32 4.24 2v0sA1 LYS 88 HB2 0.01 0.10 -0.21 -0.04 1.87 1.73 2v0sA1 LYS 88 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 2v0sA1 LYS 88 HG2 0.01 -0.04 -0.20 -0.04 1.46 1.19 2v0sA1 LYS 88 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2v0sA1 LYS 88 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 2v0sA1 LYS 88 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 2v0sA1 LYS 88 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.82 2v0sA1 LYS 88 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2v0sA1 ILE 89 H -0.01 0.27 0.13 -0.55 8.25 8.09 2v0sA1 ILE 89 HA -0.04 0.36 0.96 -0.75 4.18 4.70 2v0sA1 ILE 89 HB -0.03 -0.02 0.13 -0.04 1.89 1.93 2v0sA1 ILE 89 HG12 -0.63 -0.00 -0.02 -0.04 1.49 0.80 2v0sA1 ILE 89 HG13 -0.28 0.14 -0.04 -0.04 1.21 1.00 2v0sA1 ILE 89 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2v0sA1 ILE 89 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 2v0sA1 LYS 90 H 0.04 0.70 0.27 -0.55 8.42 8.88 2v0sA1 LYS 90 HA 0.05 0.18 1.02 -0.75 4.32 4.82 2v0sA1 LYS 90 HB2 0.05 0.04 -0.08 -0.04 1.87 1.85 2v0sA1 LYS 90 HB3 0.10 -0.06 0.12 -0.04 1.79 1.91 2v0sA1 LYS 90 HG2 0.10 0.02 -0.09 -0.04 1.46 1.46 2v0sA1 LYS 90 HG3 0.19 -0.06 -0.34 -0.04 1.46 1.21 2v0sA1 LYS 90 HD2 0.05 -0.04 0.15 -0.04 1.69 1.81 2v0sA1 LYS 90 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2v0sA1 LYS 90 HE2 0.04 0.00 0.01 -0.04 2.99 3.01 2v0sA1 LYS 90 HE3 0.09 -0.02 -0.06 -0.04 2.99 2.95 2v0sA1 ARG 91 H 0.03 0.24 0.14 -0.55 8.46 8.32 2v0sA1 ARG 91 HA -0.01 0.12 0.86 -0.75 4.34 4.56 2v0sA1 ARG 91 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 2v0sA1 ARG 91 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 2v0sA1 ARG 91 HG2 0.05 0.04 -0.16 -0.04 1.67 1.56 2v0sA1 ARG 91 HG3 0.04 -0.09 -0.20 -0.04 1.67 1.38 2v0sA1 ARG 91 HD2 0.04 -0.05 0.05 -0.04 3.22 3.22 2v0sA1 ARG 91 HD3 0.04 0.11 0.15 -0.04 3.22 3.48 2v0sA1 ASP 92 H -0.38 0.60 0.30 -0.55 8.40 8.38 2v0sA1 ASP 92 HA -0.38 0.12 0.64 -0.75 4.63 4.25 2v0sA1 ASP 92 HB2 -2.03 0.16 0.15 -0.04 2.71 0.95 2v0sA1 ASP 92 HB3 -0.41 -0.16 0.28 -0.04 2.70 2.37 2v0sA1 LYS 93 H -0.06 0.21 0.22 -0.55 8.42 8.23 2v0sA1 LYS 93 HA -0.02 0.18 0.47 -0.75 4.32 4.20 2v0sA1 LYS 93 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 2v0sA1 LYS 93 HB3 -0.00 0.07 0.16 -0.04 1.79 1.98 2v0sA1 LYS 93 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 2v0sA1 LYS 93 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 2v0sA1 LYS 93 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2v0sA1 LYS 93 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 2v0sA1 LYS 93 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2v0sA1 LYS 93 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2v0sA1 GLU 94 H -0.01 -0.03 -0.33 -0.55 8.60 7.68 2v0sA1 GLU 94 HA 0.05 0.18 0.70 -0.75 4.29 4.46 2v0sA1 GLU 94 HB2 0.18 -0.05 0.00 -0.04 2.09 2.18 2v0sA1 GLU 94 HB3 0.18 0.04 0.10 -0.04 1.99 2.27 2v0sA1 GLU 94 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.25 2v0sA1 GLU 94 HG3 0.08 0.05 -0.00 -0.04 2.34 2.43 2v0sA1 GLY 95 H -0.04 0.37 -0.39 -0.55 8.43 7.82 2v0sA1 GLY 95 HA2 -0.04 0.10 -0.16 -0.51 4.01 3.40 2v0sA1 GLY 95 HA3 -0.04 -0.00 0.33 -0.51 4.01 3.79 2v0sA1 HIS 96 H 0.11 -0.01 -0.17 -0.55 8.41 7.79 2v0sA1 HIS 96 HA 0.19 0.18 0.88 -0.75 4.63 5.12 2v0sA1 HIS 96 HB2 0.29 -0.09 -0.01 -0.04 3.26 3.41 2v0sA1 HIS 96 HB3 0.20 0.14 0.12 -0.04 3.20 3.61 2v0sA1 HIS 96 HD2 0.04 -0.04 -0.18 -0.04 6.97 6.74 2v0sA1 HIS 96 HE1 -0.26 -0.07 -0.08 -0.04 7.75 7.30 2v0sA1 TYR 97 H -0.09 0.08 0.06 -0.55 8.29 7.79 2v0sA1 TYR 97 HA 0.13 0.34 0.45 -0.75 4.56 4.73 2v0sA1 TYR 97 HB2 0.08 0.11 0.06 -0.04 3.06 3.27 2v0sA1 TYR 97 HB3 0.16 0.06 -0.01 -0.04 2.98 3.15 2v0sA1 TYR 97 HD2 0.10 0.05 -0.32 -0.04 7.15 6.94 2v0sA1 TYR 97 HE2 -0.01 0.04 -0.16 -0.04 6.85 6.67 2v0sA1 ILE 98 H 0.24 0.65 0.29 -0.55 8.25 8.88 2v0sA1 ILE 98 HA 0.16 0.23 0.62 -0.75 4.18 4.43 2v0sA1 ILE 98 HB 0.07 -0.04 -0.10 -0.04 1.89 1.78 2v0sA1 ILE 98 HG12 0.08 0.05 -0.37 -0.04 1.49 1.21 2v0sA1 ILE 98 HG13 0.07 0.05 -0.19 -0.04 1.21 1.10 2v0sA1 ILE 98 HG23 0.10 0.00 -0.19 -0.04 0.93 0.81 2v0sA1 ILE 98 HD13 0.12 0.00 -0.46 -0.04 0.88 0.50 2v0sA1 MET 99 H 0.15 0.66 0.30 -0.55 8.47 9.04 2v0sA1 MET 99 HA 0.08 0.35 1.21 -0.75 4.52 5.40 2v0sA1 MET 99 HB2 0.06 -0.03 0.01 -0.04 2.15 2.15 2v0sA1 MET 99 HB3 0.08 -0.09 0.14 -0.04 2.03 2.12 2v0sA1 MET 99 HG2 0.04 -0.03 -0.45 -0.04 2.63 2.16 2v0sA1 MET 99 HG3 0.04 0.08 -0.19 -0.04 2.56 2.45 2v0sA1 MET 99 HE3 0.03 -0.02 -0.14 -0.04 2.10 1.93 2v0sA1 VAL 100 H 0.05 0.75 0.34 -0.55 8.24 8.83 2v0sA1 VAL 100 HA -0.02 0.27 1.04 -0.75 4.13 4.66 2v0sA1 VAL 100 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2v0sA1 VAL 100 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 2v0sA1 VAL 100 HG23 -0.13 -0.02 -0.15 -0.04 0.95 0.61 2v0sA1 LYS 101 H 0.05 0.73 0.40 -0.55 8.42 9.04 2v0sA1 LYS 101 HA 0.14 0.32 1.16 -0.75 4.32 5.18 2v0sA1 LYS 101 HB2 0.04 -0.13 0.12 -0.04 1.87 1.86 2v0sA1 LYS 101 HB3 0.08 0.07 0.08 -0.04 1.79 1.98 2v0sA1 LYS 101 HG2 0.07 0.02 -0.03 -0.04 1.46 1.48 2v0sA1 LYS 101 HG3 0.05 -0.09 -0.24 -0.04 1.46 1.13 2v0sA1 LYS 101 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.56 2v0sA1 LYS 101 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.56 2v0sA1 LYS 101 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.92 2v0sA1 LYS 101 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2v0sA1 GLY 102 H 0.15 0.69 0.40 -0.55 8.43 9.13 2v0sA1 GLY 102 HA2 -0.10 0.04 0.41 -0.51 4.01 3.85 2v0sA1 GLY 102 HA3 -0.27 0.06 0.42 -0.51 4.01 3.71 2v0sA1 SER 103 H -0.25 0.44 0.26 -0.55 8.46 8.36 2v0sA1 SER 103 HA 0.02 0.33 0.71 -0.75 4.49 4.79 2v0sA1 SER 103 HB2 -0.04 -0.08 -0.32 -0.04 3.95 3.47 2v0sA1 SER 103 HB3 -0.06 0.02 -0.25 -0.04 3.93 3.60 2v0sA1 ILE 104 H 0.05 0.75 0.12 -0.55 8.25 8.62 2v0sA1 ILE 104 HA 0.08 0.33 0.83 -0.75 4.18 4.66 2v0sA1 ILE 104 HB 0.08 0.07 0.11 -0.04 1.89 2.12 2v0sA1 ILE 104 HG12 0.27 0.05 -0.10 -0.04 1.49 1.66 2v0sA1 ILE 104 HG13 0.33 -0.09 -0.45 -0.04 1.21 0.96 2v0sA1 ILE 104 HG23 0.06 0.00 -0.07 -0.04 0.93 0.88 2v0sA1 ILE 104 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 2v0sA1 GLN 105 H 0.02 0.26 0.12 -0.55 8.47 8.33 2v0sA1 GLN 105 HA -0.00 0.02 0.36 -0.75 4.36 3.99 2v0sA1 GLN 105 HB2 0.01 0.14 0.04 -0.04 2.15 2.30 2v0sA1 GLN 105 HB3 0.00 0.01 0.20 -0.04 2.02 2.19 2v0sA1 GLN 105 HG2 0.00 0.00 0.09 -0.04 2.40 2.46 2v0sA1 GLN 105 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 2v0sA1 GLN 105 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 2v0sA1 GLN 105 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 2v0sA1 GLN 106 H -0.02 0.07 -0.21 -0.55 8.47 7.76 2v0sA1 GLN 106 HA -0.03 -0.02 0.21 -0.75 4.36 3.76 2v0sA1 GLN 106 HB2 -0.02 0.18 -0.05 -0.04 2.15 2.22 2v0sA1 GLN 106 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 2v0sA1 GLN 106 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.29 2v0sA1 GLN 106 HG3 -0.02 -0.06 -0.10 -0.04 2.39 2.18 2v0sA1 GLN 106 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.90 2v0sA1 GLN 106 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.57 2v0sA1 GLU 107 H -0.01 0.48 -0.81 -0.55 8.60 7.71 2v0sA1 GLU 107 HA -0.05 0.08 0.89 -0.75 4.29 4.45 2v0sA1 GLU 107 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 2v0sA1 GLU 107 HB3 -0.01 0.03 0.01 -0.04 1.99 1.97 2v0sA1 GLU 107 HG2 -0.01 0.15 0.01 -0.04 2.34 2.46 2v0sA1 GLU 107 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 2v0sA1 GLU 108 H -0.16 0.14 0.13 -0.55 8.60 8.16 2v0sA1 GLU 108 HA -0.08 0.15 0.57 -0.75 4.29 4.18 2v0sA1 GLU 108 HB2 -0.74 -0.04 0.08 -0.04 2.09 1.35 2v0sA1 GLU 108 HB3 -0.35 0.02 0.00 -0.04 1.99 1.62 2v0sA1 GLU 108 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.08 2v0sA1 GLU 108 HG3 -0.14 0.04 0.00 -0.04 2.34 2.21 2v0sA1 LEU 109 H 0.06 0.72 0.42 -0.55 8.37 9.02 2v0sA1 LEU 109 HA 0.18 0.24 0.83 -0.75 4.35 4.84 2v0sA1 LEU 109 HB2 0.09 0.05 -0.26 -0.04 1.64 1.48 2v0sA1 LEU 109 HB3 0.14 -0.09 -0.08 -0.04 1.64 1.58 2v0sA1 LEU 109 HG 0.09 -0.06 -0.13 -0.04 1.64 1.50 2v0sA1 LEU 109 HD13 0.09 0.05 -0.01 -0.04 0.93 1.02 2v0sA1 LEU 109 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 2v0sA1 THR 110 H 0.20 0.70 0.34 -0.55 8.28 8.97 2v0sA1 THR 110 HA 0.12 0.16 1.00 -0.75 4.39 4.92 2v0sA1 THR 110 HB 0.03 -0.09 0.03 -0.04 4.32 4.25 2v0sA1 THR 110 HG23 0.02 0.02 -0.21 -0.04 1.22 1.00 2v0sA1 ILE 111 H 0.08 0.81 0.30 -0.55 8.25 8.89 2v0sA1 ILE 111 HA 0.07 0.26 1.11 -0.75 4.18 4.86 2v0sA1 ILE 111 HB 0.05 -0.02 0.14 -0.04 1.89 2.01 2v0sA1 ILE 111 HG12 0.06 0.03 -0.18 -0.04 1.49 1.35 2v0sA1 ILE 111 HG13 0.07 -0.04 -0.35 -0.04 1.21 0.85 2v0sA1 ILE 111 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 2v0sA1 ILE 111 HD13 -0.00 -0.00 -0.14 -0.04 0.88 0.70 2v0sA1 LEU 112 H 0.07 0.77 0.38 -0.55 8.37 9.05 2v0sA1 LEU 112 HA 0.08 0.18 1.01 -0.75 4.35 4.86 2v0sA1 LEU 112 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 2v0sA1 LEU 112 HB3 0.04 0.00 0.19 -0.04 1.64 1.83 2v0sA1 LEU 112 HG 0.02 -0.06 -0.31 -0.04 1.64 1.25 2v0sA1 LEU 112 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 2v0sA1 LEU 112 HD23 -0.12 -0.00 -0.17 -0.04 0.89 0.56 2v0sA1 ASN 113 H 0.12 0.77 0.29 -0.55 8.53 9.17 2v0sA1 ASN 113 HA 0.13 0.31 0.90 -0.75 4.76 5.35 2v0sA1 ASN 113 HB2 0.09 0.01 0.01 -0.04 2.88 2.96 2v0sA1 ASN 113 HB3 0.12 -0.04 0.16 -0.04 2.79 2.98 2v0sA1 ASN 113 HD21 0.04 0.23 0.05 -0.04 7.03 7.31 2v0sA1 ASN 113 HD22 0.07 0.05 -0.14 -0.04 7.74 7.68 2v0sA1 ILE 114 H 0.20 0.61 0.30 -0.55 8.25 8.80 2v0sA1 ILE 114 HA 0.26 0.25 1.10 -0.75 4.18 5.03 2v0sA1 ILE 114 HB 0.09 -0.02 -0.28 -0.04 1.89 1.64 2v0sA1 ILE 114 HG12 0.11 -0.06 -0.35 -0.04 1.49 1.14 2v0sA1 ILE 114 HG13 0.31 0.16 -0.08 -0.04 1.21 1.56 2v0sA1 ILE 114 HG23 0.05 0.01 -0.29 -0.04 0.93 0.66 2v0sA1 ILE 114 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.69 2v0sA1 TYR 115 H 0.31 0.86 0.23 -0.55 8.29 9.13 2v0sA1 TYR 115 HA 0.07 0.12 0.87 -0.75 4.56 4.87 2v0sA1 TYR 115 HB2 0.00 -0.09 0.07 -0.04 3.06 3.00 2v0sA1 TYR 115 HB3 0.02 0.02 0.22 -0.04 2.98 3.20 2v0sA1 TYR 115 HD2 -0.16 -0.01 0.08 -0.04 7.15 7.03 2v0sA1 TYR 115 HE2 -0.05 -0.06 -0.00 -0.04 6.85 6.70 2v0sA1 ALA 116 H -0.01 0.62 0.12 -0.55 8.40 8.58 2v0sA1 ALA 116 HA -0.62 0.08 0.61 -0.75 4.34 3.67 2v0sA1 ALA 116 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.26 2v0sA1 PRO 117 HA -0.40 0.05 0.49 -0.51 4.44 4.07 2v0sA1 PRO 117 HB2 -0.24 -0.05 0.05 -0.04 2.28 2.00 2v0sA1 PRO 117 HB3 -0.43 0.01 0.11 -0.04 2.02 1.67 2v0sA1 PRO 117 HG2 -0.31 0.13 -0.11 -0.04 2.03 1.69 2v0sA1 PRO 117 HG3 -0.55 0.02 0.05 -0.04 2.03 1.51 2v0sA1 PRO 117 HD2 -1.01 0.06 0.17 -0.04 3.68 2.86 2v0sA1 PRO 117 HD3 -1.87 0.14 0.17 -0.04 3.65 2.05 2v0sA1 ASN 118 H -0.11 0.10 0.13 -0.55 8.53 8.11 2v0sA1 ASN 118 HA -0.07 0.20 0.45 -0.75 4.76 4.58 2v0sA1 ASN 118 HB2 -0.03 0.01 0.14 -0.04 2.88 2.97 2v0sA1 ASN 118 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 2v0sA1 ASN 118 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2v0sA1 ASN 118 HD22 0.04 0.02 0.05 -0.04 7.74 7.81 2v0sA1 THR 119 H -0.09 0.11 -0.29 -0.55 8.28 7.46 2v0sA1 THR 119 HA -0.03 0.17 0.81 -0.75 4.39 4.59 2v0sA1 THR 119 HB -0.02 0.00 0.05 -0.04 4.32 4.31 2v0sA1 THR 119 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 2v0sA1 GLY 120 H -0.02 0.16 0.09 -0.55 8.43 8.11 2v0sA1 GLY 120 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 2v0sA1 GLY 120 HA3 -0.00 0.12 0.45 -0.51 4.01 4.06 2v0sA1 ALA 121 H -0.02 0.12 -0.25 -0.55 8.40 7.71 2v0sA1 ALA 121 HA -0.03 0.07 0.25 -0.75 4.34 3.87 2v0sA1 ALA 121 HB3 -0.01 0.15 -0.03 -0.04 1.41 1.48 2v0sA1 PRO 122 HA 0.01 0.12 0.34 -0.51 4.44 4.39 2v0sA1 PRO 122 HB2 0.01 0.13 -0.35 -0.04 2.28 2.03 2v0sA1 PRO 122 HB3 0.02 0.10 -0.04 -0.04 2.02 2.07 2v0sA1 PRO 122 HG2 0.01 -0.06 -0.10 -0.04 2.03 1.84 2v0sA1 PRO 122 HG3 0.02 0.04 -0.06 -0.04 2.03 2.00 2v0sA1 PRO 122 HD2 0.01 -0.07 -0.05 -0.04 3.68 3.53 2v0sA1 PRO 122 HD3 0.03 0.27 0.05 -0.04 3.65 3.96 2v0sA1 ARG 123 H 0.02 0.08 -0.37 -0.55 8.46 7.64 2v0sA1 ARG 123 HA -0.01 0.07 0.42 -0.75 4.34 4.06 2v0sA1 ARG 123 HB2 0.01 -0.10 0.04 -0.04 1.90 1.81 2v0sA1 ARG 123 HB3 0.03 0.15 0.03 -0.04 1.80 1.97 2v0sA1 ARG 123 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.59 2v0sA1 ARG 123 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 2v0sA1 ARG 123 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 2v0sA1 ARG 123 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.12 2v0sA1 PHE 124 H 0.13 0.54 -0.12 -0.55 8.34 8.34 2v0sA1 PHE 124 HA -0.07 -0.00 0.43 -0.75 4.62 4.22 2v0sA1 PHE 124 HB2 -0.10 0.06 0.13 -0.04 3.15 3.20 2v0sA1 PHE 124 HB3 -0.11 0.17 0.21 -0.04 3.06 3.29 2v0sA1 PHE 124 HD2 -0.12 0.02 -0.11 -0.04 7.28 7.03 2v0sA1 PHE 124 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 2v0sA1 PHE 124 HZ 0.08 -0.10 -0.07 -0.04 7.32 7.19 2v0sA1 ILE 125 H 0.06 0.59 -0.14 -0.55 8.25 8.22 2v0sA1 ILE 125 HA -0.16 0.00 0.31 -0.75 4.18 3.58 2v0sA1 ILE 125 HB -0.11 0.06 0.07 -0.04 1.89 1.87 2v0sA1 ILE 125 HG12 -0.16 -0.06 -0.09 -0.04 1.49 1.14 2v0sA1 ILE 125 HG13 0.08 0.13 0.02 -0.04 1.21 1.39 2v0sA1 ILE 125 HG23 -0.35 -0.01 -0.17 -0.04 0.93 0.36 2v0sA1 ILE 125 HD13 -0.24 -0.00 -0.11 -0.04 0.88 0.48 2v0sA1 LYS 126 H -0.08 0.59 -0.11 -0.55 8.42 8.27 2v0sA1 LYS 126 HA -0.09 0.02 0.40 -0.75 4.32 3.89 2v0sA1 LYS 126 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 2v0sA1 LYS 126 HB3 -0.06 0.06 0.09 -0.04 1.79 1.84 2v0sA1 LYS 126 HG2 -0.05 -0.01 -0.11 -0.04 1.46 1.24 2v0sA1 LYS 126 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.39 2v0sA1 LYS 126 HD2 -0.02 -0.03 -0.31 -0.04 1.69 1.28 2v0sA1 LYS 126 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.49 2v0sA1 LYS 126 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.91 2v0sA1 LYS 126 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2v0sA1 GLN 127 H -0.16 0.53 -0.28 -0.55 8.47 8.01 2v0sA1 GLN 127 HA -0.12 0.01 0.43 -0.75 4.36 3.92 2v0sA1 GLN 127 HB2 -0.12 0.04 0.10 -0.04 2.15 2.13 2v0sA1 GLN 127 HB3 -0.29 0.13 0.13 -0.04 2.02 1.95 2v0sA1 GLN 127 HG2 -0.11 -0.03 -0.02 -0.04 2.40 2.20 2v0sA1 GLN 127 HG3 -0.16 -0.03 -0.14 -0.04 2.39 2.02 2v0sA1 GLN 127 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.89 2v0sA1 GLN 127 HE22 -0.08 -0.03 0.02 -0.04 7.69 7.55 2v0sA1 VAL 128 H -0.38 0.52 -0.13 -0.55 8.24 7.70 2v0sA1 VAL 128 HA -0.34 -0.01 0.43 -0.75 4.13 3.46 2v0sA1 VAL 128 HB -0.37 0.12 0.09 -0.04 2.12 1.91 2v0sA1 VAL 128 HG13 -0.62 -0.01 -0.25 -0.04 0.97 0.05 2v0sA1 VAL 128 HG23 -0.61 0.03 -0.04 -0.04 0.95 0.28 2v0sA1 LEU 129 H -0.20 0.60 -0.14 -0.55 8.37 8.08 2v0sA1 LEU 129 HA -0.14 0.00 0.32 -0.75 4.35 3.78 2v0sA1 LEU 129 HB2 -0.11 0.16 0.10 -0.04 1.64 1.76 2v0sA1 LEU 129 HB3 -0.08 0.01 -0.13 -0.04 1.64 1.40 2v0sA1 LEU 129 HG -0.14 0.11 -0.06 -0.04 1.64 1.50 2v0sA1 LEU 129 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.65 2v0sA1 LEU 129 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 2v0sA1 SER 130 H -0.12 0.47 -0.25 -0.55 8.46 8.02 2v0sA1 SER 130 HA -0.06 0.03 0.41 -0.75 4.49 4.11 2v0sA1 SER 130 HB2 -0.07 -0.00 0.08 -0.04 3.95 3.92 2v0sA1 SER 130 HB3 -0.09 0.12 0.18 -0.04 3.93 4.09 2v0sA1 ASP 131 H -0.12 0.55 -0.10 -0.55 8.40 8.17 2v0sA1 ASP 131 HA -0.05 0.00 0.38 -0.75 4.63 4.21 2v0sA1 ASP 131 HB2 -0.14 0.08 0.14 -0.04 2.71 2.75 2v0sA1 ASP 131 HB3 -0.04 -0.08 0.01 -0.04 2.70 2.55 2v0sA1 LEU 132 H -0.13 0.55 -0.32 -0.55 8.37 7.93 2v0sA1 LEU 132 HA -0.05 0.09 0.66 -0.75 4.35 4.30 2v0sA1 LEU 132 HB2 -0.14 0.10 -0.02 -0.04 1.64 1.54 2v0sA1 LEU 132 HB3 -0.08 -0.10 0.06 -0.04 1.64 1.48 2v0sA1 LEU 132 HG -0.28 0.14 -0.07 -0.04 1.64 1.39 2v0sA1 LEU 132 HD13 -0.29 -0.03 -0.15 -0.04 0.93 0.42 2v0sA1 LEU 132 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.63 2v0sA1 GLN 133 H -0.06 0.37 -0.49 -0.55 8.47 7.75 2v0sA1 GLN 133 HA -0.05 0.04 0.30 -0.75 4.36 3.90 2v0sA1 GLN 133 HB2 -0.05 0.12 0.19 -0.04 2.15 2.37 2v0sA1 GLN 133 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.99 2v0sA1 GLN 133 HG2 -0.03 0.00 -0.16 -0.04 2.40 2.17 2v0sA1 GLN 133 HG3 -0.04 -0.01 -0.00 -0.04 2.39 2.29 2v0sA1 GLN 133 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 2v0sA1 GLN 133 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 2v0sA1 ARG 134 H -0.03 0.11 -0.23 -0.55 8.46 7.75 2v0sA1 ARG 134 HA -0.02 0.09 0.38 -0.75 4.34 4.03 2v0sA1 ARG 134 HB2 -0.02 -0.02 0.02 -0.04 1.90 1.85 2v0sA1 ARG 134 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 2v0sA1 ARG 134 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 2v0sA1 ARG 134 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 2v0sA1 ARG 134 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2v0sA1 ARG 134 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2v0sA1 ASP 135 H -0.03 0.35 -0.35 -0.55 8.40 7.82 2v0sA1 ASP 135 HA -0.02 0.17 0.78 -0.75 4.63 4.81 2v0sA1 ASP 135 HB2 -0.02 0.03 0.01 -0.04 2.71 2.69 2v0sA1 ASP 135 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.55 2v0sA1 LEU 136 H -0.05 0.31 -0.11 -0.55 8.37 7.98 2v0sA1 LEU 136 HA -0.06 -0.07 0.52 -0.75 4.35 3.99 2v0sA1 LEU 136 HB2 -0.05 0.16 0.06 -0.04 1.64 1.77 2v0sA1 LEU 136 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.54 2v0sA1 LEU 136 HG -0.06 0.15 -0.11 -0.04 1.64 1.58 2v0sA1 LEU 136 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 2v0sA1 LEU 136 HD23 -0.05 -0.04 -0.11 -0.04 0.89 0.65 2v0sA1 ASP 137 H -0.11 0.12 0.16 -0.55 8.40 8.02 2v0sA1 ASP 137 HA -0.11 0.21 0.60 -0.75 4.63 4.58 2v0sA1 ASP 137 HB2 -0.33 -0.18 0.12 -0.04 2.71 2.28 2v0sA1 ASP 137 HB3 -0.17 0.24 -0.24 -0.04 2.70 2.49 2v0sA1 SER 138 H -0.19 0.21 0.12 -0.55 8.46 8.04 2v0sA1 SER 138 HA -0.05 0.17 0.66 -0.75 4.49 4.51 2v0sA1 SER 138 HB2 0.01 -0.03 0.20 -0.04 3.95 4.08 2v0sA1 SER 138 HB3 -0.02 0.05 0.10 -0.04 3.93 4.01 2v0sA1 HIS 139 H -0.48 0.05 -0.41 -0.55 8.41 7.03 2v0sA1 HIS 139 HA 0.02 0.19 0.69 -0.75 4.63 4.78 2v0sA1 HIS 139 HB2 0.03 0.14 0.21 -0.04 3.26 3.60 2v0sA1 HIS 139 HB3 0.02 0.08 -0.01 -0.04 3.20 3.25 2v0sA1 HIS 139 HD2 0.01 0.01 -0.13 -0.04 6.97 6.81 2v0sA1 HIS 139 HE1 0.02 0.03 -0.16 -0.04 7.75 7.59 2v0sA1 THR 140 H -0.02 0.17 -0.07 -0.55 8.28 7.81 2v0sA1 THR 140 HA 0.03 0.31 0.86 -0.75 4.39 4.84 2v0sA1 THR 140 HB -0.03 0.07 0.13 -0.04 4.32 4.45 2v0sA1 THR 140 HG23 0.00 -0.00 -0.26 -0.04 1.22 0.92 2v0sA1 LEU 141 H 0.06 0.83 0.46 -0.55 8.37 9.18 2v0sA1 LEU 141 HA 0.07 0.23 0.97 -0.75 4.35 4.87 2v0sA1 LEU 141 HB2 0.07 -0.04 0.16 -0.04 1.64 1.79 2v0sA1 LEU 141 HB3 0.08 -0.01 0.01 -0.04 1.64 1.67 2v0sA1 LEU 141 HG 0.07 -0.02 -0.26 -0.04 1.64 1.39 2v0sA1 LEU 141 HD13 0.06 0.00 -0.11 -0.04 0.93 0.84 2v0sA1 LEU 141 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 2v0sA1 ILE 142 H 0.11 0.74 0.20 -0.55 8.25 8.75 2v0sA1 ILE 142 HA 0.11 0.25 1.00 -0.75 4.18 4.80 2v0sA1 ILE 142 HB 0.19 -0.10 0.06 -0.04 1.89 2.01 2v0sA1 ILE 142 HG12 0.03 0.04 -0.12 -0.04 1.49 1.39 2v0sA1 ILE 142 HG13 0.05 -0.04 -0.37 -0.04 1.21 0.81 2v0sA1 ILE 142 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.82 2v0sA1 ILE 142 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.68 2v0sA1 MET 143 H 0.17 0.73 0.35 -0.55 8.47 9.18 2v0sA1 MET 143 HA 0.19 0.25 0.99 -0.75 4.52 5.19 2v0sA1 MET 143 HB2 0.09 0.02 0.17 -0.04 2.15 2.39 2v0sA1 MET 143 HB3 0.10 -0.02 -0.10 -0.04 2.03 1.97 2v0sA1 MET 143 HG2 0.11 0.03 -0.05 -0.04 2.63 2.68 2v0sA1 MET 143 HG3 0.10 -0.06 -0.13 -0.04 2.56 2.43 2v0sA1 MET 143 HE3 0.08 -0.01 -0.16 -0.04 2.10 1.96 2v0sA1 GLY 144 H 0.11 0.46 0.37 -0.55 8.43 8.82 2v0sA1 GLY 144 HA2 0.10 -0.02 0.20 -0.51 4.01 3.79 2v0sA1 GLY 144 HA3 0.22 0.34 0.97 -0.51 4.01 5.03 2v0sA1 ASP 145 H 0.20 0.39 0.26 -0.55 8.40 8.70 2v0sA1 ASP 145 HA 0.13 0.08 0.83 -0.75 4.63 4.91 2v0sA1 ASP 145 HB2 -0.08 -0.02 0.09 -0.04 2.71 2.66 2v0sA1 ASP 145 HB3 0.24 0.01 0.28 -0.04 2.70 3.18 2v0sA1 PHE 146 H 0.38 0.53 0.30 -0.55 8.34 9.00 2v0sA1 PHE 146 HA 0.09 0.05 0.45 -0.75 4.62 4.45 2v0sA1 PHE 146 HB2 0.29 0.20 0.03 -0.04 3.15 3.63 2v0sA1 PHE 146 HB3 0.09 -0.03 -0.06 -0.04 3.06 3.01 2v0sA1 PHE 146 HD2 0.02 -0.05 -0.39 -0.04 7.28 6.82 2v0sA1 PHE 146 HE2 0.02 -0.01 -0.34 -0.04 7.38 7.01 2v0sA1 PHE 146 HZ 0.05 0.05 -0.26 -0.04 7.32 7.12 2v0sA1 ASN 147 H 0.17 0.07 -0.22 -0.55 8.53 8.01 2v0sA1 ASN 147 HA 0.04 -0.06 0.19 -0.75 4.76 4.18 2v0sA1 ASN 147 HB2 -0.03 0.10 -0.60 -0.04 2.88 2.31 2v0sA1 ASN 147 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 2v0sA1 ASN 147 HD21 0.04 -0.12 -0.09 -0.04 7.03 6.82 2v0sA1 ASN 147 HD22 -0.18 0.60 -0.27 -0.04 7.74 7.84 2v0sA1 THR 148 H 0.21 0.23 -0.29 -0.55 8.28 7.89 2v0sA1 THR 148 HA 0.08 0.09 0.51 -0.75 4.39 4.32 2v0sA1 THR 148 HB 0.08 0.02 -0.19 -0.04 4.32 4.18 2v0sA1 THR 148 HG23 0.17 0.00 -0.28 -0.04 1.22 1.08 2v0sA1 PRO 149 HA 0.22 0.27 0.72 -0.51 4.44 5.14 2v0sA1 PRO 149 HB2 0.08 0.05 -0.07 -0.04 2.28 2.30 2v0sA1 PRO 149 HB3 0.08 0.09 -0.05 -0.04 2.02 2.11 2v0sA1 PRO 149 HG2 0.06 -0.06 -0.04 -0.04 2.03 1.95 2v0sA1 PRO 149 HG3 0.05 0.06 -0.05 -0.04 2.03 2.06 2v0sA1 PRO 149 HD2 0.07 0.06 0.19 -0.04 3.68 3.95 2v0sA1 PRO 149 HD3 0.07 0.13 0.02 -0.04 3.65 3.82 2v0sA1 LEU 150 H 0.11 0.11 0.17 -0.55 8.37 8.22 2v0sA1 LEU 150 HA 0.01 0.21 0.81 -0.75 4.35 4.62 2v0sA1 LEU 150 HB2 -0.09 -0.02 0.04 -0.04 1.64 1.53 2v0sA1 LEU 150 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 2v0sA1 LEU 150 HG -0.64 0.05 -0.24 -0.04 1.64 0.77 2v0sA1 LEU 150 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2v0sA1 LEU 150 HD23 0.05 0.03 -0.09 -0.04 0.89 0.85 2v0sA1 SER 151 H 0.07 0.10 0.17 -0.55 8.46 8.26 2v0sA1 SER 151 HA 0.04 0.17 0.53 -0.75 4.49 4.48 2v0sA1 SER 151 HB2 0.04 -0.02 0.18 -0.04 3.95 4.11 2v0sA1 SER 151 HB3 0.04 0.12 -0.14 -0.04 3.93 3.91 2v0sA1 THR 152 H 0.04 0.20 0.14 -0.55 8.28 8.11 2v0sA1 THR 152 HA 0.04 0.24 0.12 -0.75 4.39 4.03 2v0sA1 THR 152 HB 0.03 0.18 -0.17 -0.04 4.32 4.31 2v0sA1 THR 152 HG23 0.02 -0.03 0.09 -0.04 1.22 1.25 2v0sA1 LEU 153 H 0.05 0.06 -0.17 -0.55 8.37 7.76 2v0sA1 LEU 153 HA 0.05 0.16 0.41 -0.75 4.35 4.21 2v0sA1 LEU 153 HB2 0.07 -0.05 0.06 -0.04 1.64 1.67 2v0sA1 LEU 153 HB3 0.06 0.26 0.18 -0.04 1.64 2.10 2v0sA1 LEU 153 HG 0.04 -0.14 0.03 -0.04 1.64 1.53 2v0sA1 LEU 153 HD13 0.05 0.07 -0.02 -0.04 0.93 1.00 2v0sA1 LEU 153 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2v0sA1 ASP 154 H 0.07 0.35 -0.46 -0.55 8.40 7.82 2v0sA1 ASP 154 HA 0.07 0.18 0.65 -0.75 4.63 4.77 2v0sA1 ASP 154 HB2 0.10 0.10 0.20 -0.04 2.71 3.07 2v0sA1 ASP 154 HB3 0.11 0.11 0.33 -0.04 2.70 3.21 2v0sA1 ARG 155 H 0.05 0.48 -0.18 -0.55 8.46 8.26 2v0sA1 ARG 155 HA 0.04 0.17 0.89 -0.75 4.34 4.68 2v0sA1 ARG 155 HB2 0.03 0.10 0.10 -0.04 1.90 2.09 2v0sA1 ARG 155 HB3 0.02 -0.18 0.08 -0.04 1.80 1.68 2v0sA1 ARG 155 HG2 0.04 0.02 0.09 -0.04 1.67 1.78 2v0sA1 ARG 155 HG3 0.05 -0.01 -0.26 -0.04 1.67 1.42 2v0sA1 ARG 155 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 2v0sA1 ARG 155 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2v0sA1 SER 156 H -0.01 0.61 0.30 -0.55 8.46 8.81 2v0sA1 SER 156 HA 0.01 0.16 0.43 -0.75 4.49 4.33 2v0sA1 SER 156 HB2 -0.04 0.08 0.12 -0.04 3.95 4.07 2v0sA1 SER 156 HB3 -0.07 0.02 0.19 -0.04 3.93 4.03 2v0sA1 THR 157 H 0.00 0.00 -0.23 -0.55 8.28 7.51 2v0sA1 THR 157 HA 0.00 0.14 0.42 -0.75 4.39 4.20 2v0sA1 THR 157 HB 0.01 0.04 0.07 -0.04 4.32 4.39 2v0sA1 THR 157 HG23 0.00 -0.00 0.04 -0.04 1.22 1.21 2v0sA1 ARG 158 H 0.02 0.44 -0.35 -0.55 8.46 8.01 2v0sA1 ARG 158 HA 0.03 0.25 0.28 -0.75 4.34 4.13 2v0sA1 ARG 158 HB2 0.01 0.16 0.02 -0.04 1.90 2.05 2v0sA1 ARG 158 HB3 0.02 -0.10 0.18 -0.04 1.80 1.85 2v0sA1 ARG 158 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 2v0sA1 ARG 158 HG3 0.02 0.12 -0.16 -0.04 1.67 1.60 2v0sA1 ARG 158 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2v0sA1 ARG 158 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 2v0sA1 GLN 159 H 0.02 -0.08 -0.36 -0.55 8.47 7.50 2v0sA1 GLN 159 HA 0.01 0.08 0.49 -0.75 4.36 4.20 2v0sA1 GLN 159 HB2 0.02 -0.10 -0.01 -0.04 2.15 2.02 2v0sA1 GLN 159 HB3 0.02 0.12 -0.03 -0.04 2.02 2.09 2v0sA1 GLN 159 HG2 0.01 0.03 -0.00 -0.04 2.40 2.39 2v0sA1 GLN 159 HG3 0.01 0.04 -0.10 -0.04 2.39 2.30 2v0sA1 GLN 159 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 2v0sA1 GLN 159 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2v0sA1 LYS 160 H 0.01 0.10 0.15 -0.55 8.42 8.13 2v0sA1 LYS 160 HA 0.02 -0.01 0.51 -0.75 4.32 4.08 2v0sA1 LYS 160 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2v0sA1 LYS 160 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 2v0sA1 LYS 160 HG2 0.01 0.03 0.06 -0.04 1.46 1.53 2v0sA1 LYS 160 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 2v0sA1 LYS 160 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2v0sA1 LYS 160 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2v0sA1 LYS 160 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2v0sA1 LYS 160 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2v0sA1 VAL 161 H 0.02 0.05 0.05 -0.55 8.24 7.81 2v0sA1 VAL 161 HA 0.02 0.08 0.36 -0.75 4.13 3.84 2v0sA1 VAL 161 HB 0.03 -0.06 -0.06 -0.04 2.12 1.99 2v0sA1 VAL 161 HG13 0.04 -0.00 -0.43 -0.04 0.97 0.53 2v0sA1 VAL 161 HG23 0.02 0.04 -0.16 -0.04 0.95 0.81 2v0sA1 ASN 162 H 0.02 0.06 0.10 -0.55 8.53 8.16 2v0sA1 ASN 162 HA 0.01 0.25 0.43 -0.75 4.76 4.69 2v0sA1 ASN 162 HB2 0.01 -0.07 0.18 -0.04 2.88 2.96 2v0sA1 ASN 162 HB3 0.01 0.15 0.10 -0.04 2.79 3.01 2v0sA1 ASN 162 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2v0sA1 ASN 162 HD22 0.01 0.11 0.05 -0.04 7.74 7.87 2v0sA1 LYS 163 H 0.01 0.20 0.16 -0.55 8.42 8.23 2v0sA1 LYS 163 HA 0.00 0.15 0.32 -0.75 4.32 4.05 2v0sA1 LYS 163 HB2 0.00 0.08 0.12 -0.04 1.87 2.04 2v0sA1 LYS 163 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2v0sA1 LYS 163 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.46 2v0sA1 LYS 163 HG3 -0.00 -0.02 -0.24 -0.04 1.46 1.16 2v0sA1 LYS 163 HD2 -0.00 -0.07 0.08 -0.04 1.69 1.66 2v0sA1 LYS 163 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 2v0sA1 LYS 163 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 2v0sA1 LYS 163 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2v0sA1 ASP 164 H 0.00 0.09 -0.11 -0.55 8.40 7.84 2v0sA1 ASP 164 HA -0.00 0.15 0.37 -0.75 4.63 4.39 2v0sA1 ASP 164 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 2v0sA1 ASP 164 HB3 0.00 -0.03 -0.08 -0.04 2.70 2.56 2v0sA1 THR 165 H 0.01 0.05 -0.40 -0.55 8.28 7.40 2v0sA1 THR 165 HA 0.02 0.07 0.48 -0.75 4.39 4.20 2v0sA1 THR 165 HB 0.02 0.08 -0.02 -0.04 4.32 4.36 2v0sA1 THR 165 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 2v0sA1 GLN 166 H 0.01 0.46 -0.19 -0.55 8.47 8.20 2v0sA1 GLN 166 HA 0.00 0.05 0.36 -0.75 4.36 4.01 2v0sA1 GLN 166 HB2 -0.00 0.08 0.12 -0.04 2.15 2.31 2v0sA1 GLN 166 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2v0sA1 GLN 166 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 2v0sA1 GLN 166 HG3 0.01 0.13 -0.14 -0.04 2.39 2.34 2v0sA1 GLN 166 HE21 0.00 -0.07 -0.10 -0.04 6.97 6.77 2v0sA1 GLN 166 HE22 0.01 0.39 -0.16 -0.04 7.69 7.89 2v0sA1 GLU 167 H -0.00 0.47 -0.22 -0.55 8.60 8.31 2v0sA1 GLU 167 HA -0.01 0.04 0.42 -0.75 4.29 3.99 2v0sA1 GLU 167 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 2v0sA1 GLU 167 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 2v0sA1 GLU 167 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2v0sA1 GLU 167 HG3 -0.01 0.12 0.04 -0.04 2.34 2.45 2v0sA1 LEU 168 H -0.00 0.37 -0.26 -0.55 8.37 7.93 2v0sA1 LEU 168 HA -0.02 0.03 0.51 -0.75 4.35 4.11 2v0sA1 LEU 168 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 2v0sA1 LEU 168 HB3 0.01 0.15 0.20 -0.04 1.64 1.95 2v0sA1 LEU 168 HG 0.01 0.01 -0.28 -0.04 1.64 1.35 2v0sA1 LEU 168 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 2v0sA1 LEU 168 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2v0sA1 ASN 169 H 0.01 0.59 -0.09 -0.55 8.53 8.49 2v0sA1 ASN 169 HA 0.03 -0.01 0.36 -0.75 4.76 4.38 2v0sA1 ASN 169 HB2 0.01 0.10 0.19 -0.04 2.88 3.13 2v0sA1 ASN 169 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 2v0sA1 ASN 169 HD21 0.02 0.41 0.12 -0.04 7.03 7.54 2v0sA1 ASN 169 HD22 0.01 -0.10 -0.03 -0.04 7.74 7.59 2v0sA1 SER 170 H 0.00 0.49 -0.21 -0.55 8.46 8.20 2v0sA1 SER 170 HA 0.02 0.03 0.50 -0.75 4.49 4.28 2v0sA1 SER 170 HB2 -0.00 0.10 0.11 -0.04 3.95 4.11 2v0sA1 SER 170 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2v0sA1 ALA 171 H 0.01 0.47 -0.19 -0.55 8.40 8.14 2v0sA1 ALA 171 HA 0.01 0.02 0.43 -0.75 4.34 4.04 2v0sA1 ALA 171 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2v0sA1 LEU 172 H 0.02 0.63 -0.08 -0.55 8.37 8.39 2v0sA1 LEU 172 HA 0.01 -0.01 0.34 -0.75 4.35 3.93 2v0sA1 LEU 172 HB2 0.05 0.14 0.11 -0.04 1.64 1.89 2v0sA1 LEU 172 HB3 0.04 0.01 -0.15 -0.04 1.64 1.50 2v0sA1 LEU 172 HG 0.01 0.13 -0.07 -0.04 1.64 1.68 2v0sA1 LEU 172 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.76 2v0sA1 LEU 172 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2v0sA1 HIS 173 H 0.13 0.55 -0.17 -0.55 8.41 8.37 2v0sA1 HIS 173 HA 0.00 0.05 0.42 -0.75 4.63 4.35 2v0sA1 HIS 173 HB2 0.00 0.02 0.14 -0.04 3.26 3.39 2v0sA1 HIS 173 HB3 -0.00 0.10 0.19 -0.04 3.20 3.44 2v0sA1 HIS 173 HD2 0.00 -0.02 0.02 -0.04 6.97 6.94 2v0sA1 HIS 173 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 2v0sA1 GLN 174 H 0.10 0.58 -0.14 -0.55 8.47 8.46 2v0sA1 GLN 174 HA 0.03 0.00 0.47 -0.75 4.36 4.11 2v0sA1 GLN 174 HB2 0.06 0.01 0.13 -0.04 2.15 2.31 2v0sA1 GLN 174 HB3 0.02 0.11 0.11 -0.04 2.02 2.21 2v0sA1 GLN 174 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.32 2v0sA1 GLN 174 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 2v0sA1 GLN 174 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2v0sA1 GLN 174 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 2v0sA1 ALA 175 H -0.01 0.38 -0.42 -0.55 8.40 7.79 2v0sA1 ALA 175 HA -0.04 0.12 0.66 -0.75 4.34 4.33 2v0sA1 ALA 175 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 2v0sA1 ASP 176 H -0.11 0.48 -0.47 -0.55 8.40 7.76 2v0sA1 ASP 176 HA -0.15 0.06 0.34 -0.75 4.63 4.13 2v0sA1 ASP 176 HB2 -0.05 0.16 -0.13 -0.04 2.71 2.64 2v0sA1 ASP 176 HB3 -0.06 -0.21 0.28 -0.04 2.70 2.68 2v0sA1 LEU 177 H -0.03 0.60 -0.09 -0.55 8.37 8.30 2v0sA1 LEU 177 HA 0.00 0.17 0.73 -0.75 4.35 4.50 2v0sA1 LEU 177 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.52 2v0sA1 LEU 177 HB3 0.03 -0.10 -0.14 -0.04 1.64 1.38 2v0sA1 LEU 177 HG -0.02 0.17 -0.36 -0.04 1.64 1.39 2v0sA1 LEU 177 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2v0sA1 LEU 177 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.61 2v0sA1 ILE 178 H 0.03 0.66 0.26 -0.55 8.25 8.65 2v0sA1 ILE 178 HA 0.04 0.17 0.79 -0.75 4.18 4.44 2v0sA1 ILE 178 HB 0.03 -0.00 -0.07 -0.04 1.89 1.81 2v0sA1 ILE 178 HG12 0.01 0.03 -0.17 -0.04 1.49 1.33 2v0sA1 ILE 178 HG13 0.03 -0.10 -0.21 -0.04 1.21 0.89 2v0sA1 ILE 178 HG23 0.02 0.01 -0.24 -0.04 0.93 0.67 2v0sA1 ILE 178 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 2v0sA1 ASP 179 H 0.05 0.20 0.07 -0.55 8.40 8.17 2v0sA1 ASP 179 HA 0.06 0.13 0.75 -0.75 4.63 4.82 2v0sA1 ASP 179 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 2v0sA1 ASP 179 HB3 0.06 0.04 0.16 -0.04 2.70 2.92 2v0sA1 ILE 180 H 0.08 0.43 0.31 -0.55 8.25 8.52 2v0sA1 ILE 180 HA 0.03 0.10 0.34 -0.75 4.18 3.90 2v0sA1 ILE 180 HB 0.08 0.02 0.02 -0.04 1.89 1.97 2v0sA1 ILE 180 HG12 0.06 -0.04 -0.15 -0.04 1.49 1.32 2v0sA1 ILE 180 HG13 0.05 0.04 -0.19 -0.04 1.21 1.07 2v0sA1 ILE 180 HG23 0.03 0.02 -0.20 -0.04 0.93 0.74 2v0sA1 ILE 180 HD13 0.03 0.02 -0.20 -0.04 0.88 0.69 2v0sA1 TYR 181 H 0.21 0.19 -0.03 -0.55 8.29 8.10 2v0sA1 TYR 181 HA 0.11 0.13 0.29 -0.75 4.56 4.33 2v0sA1 TYR 181 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 2v0sA1 TYR 181 HB3 0.08 -0.06 0.05 -0.04 2.98 3.00 2v0sA1 TYR 181 HD2 0.08 0.01 -0.23 -0.04 7.15 6.97 2v0sA1 TYR 181 HE2 -0.02 -0.05 -0.22 -0.04 6.85 6.52 2v0sA1 ARG 182 H 0.22 -0.00 -0.25 -0.55 8.46 7.88 2v0sA1 ARG 182 HA 0.18 0.19 0.20 -0.75 4.34 4.16 2v0sA1 ARG 182 HB2 0.17 -0.07 0.02 -0.04 1.90 1.98 2v0sA1 ARG 182 HB3 0.11 -0.02 0.02 -0.04 1.80 1.88 2v0sA1 ARG 182 HG2 0.08 -0.09 -0.05 -0.04 1.67 1.57 2v0sA1 ARG 182 HG3 0.07 0.07 -0.16 -0.04 1.67 1.61 2v0sA1 ARG 182 HD2 0.08 -0.05 0.02 -0.04 3.22 3.22 2v0sA1 ARG 182 HD3 0.10 0.19 0.06 -0.04 3.22 3.52 2v0sA1 THR 183 H 0.04 0.44 -0.33 -0.55 8.28 7.89 2v0sA1 THR 183 HA 0.00 0.01 0.48 -0.75 4.39 4.13 2v0sA1 THR 183 HB -0.01 0.06 0.11 -0.04 4.32 4.45 2v0sA1 THR 183 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 2v0sA1 LEU 184 H -0.12 0.54 -0.14 -0.55 8.37 8.11 2v0sA1 LEU 184 HA -0.21 0.08 0.53 -0.75 4.35 3.98 2v0sA1 LEU 184 HB2 -0.42 0.03 0.08 -0.04 1.64 1.29 2v0sA1 LEU 184 HB3 -0.56 -0.05 0.05 -0.04 1.64 1.04 2v0sA1 LEU 184 HG -0.11 0.04 0.01 -0.04 1.64 1.53 2v0sA1 LEU 184 HD13 -0.10 -0.03 -0.20 -0.04 0.93 0.57 2v0sA1 LEU 184 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 2v0sA1 HIS 185 H -0.12 0.30 -0.41 -0.55 8.41 7.63 2v0sA1 HIS 185 HA -0.06 0.13 0.79 -0.75 4.63 4.73 2v0sA1 HIS 185 HB2 -0.23 0.03 0.09 -0.04 3.26 3.12 2v0sA1 HIS 185 HB3 -0.05 -0.16 0.12 -0.04 3.20 3.07 2v0sA1 HIS 185 HD2 -1.21 -0.06 -0.05 -0.04 6.97 5.61 2v0sA1 HIS 185 HE1 -0.09 -0.01 0.05 -0.04 7.75 7.64 2v0sA1 PRO 186 HA 0.06 0.15 0.37 -0.51 4.44 4.51 2v0sA1 PRO 186 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 2v0sA1 PRO 186 HB3 0.02 0.04 0.12 -0.04 2.02 2.17 2v0sA1 PRO 186 HG2 0.02 -0.07 0.07 -0.04 2.03 2.01 2v0sA1 PRO 186 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2v0sA1 PRO 186 HD2 -0.02 0.11 0.00 -0.04 3.68 3.74 2v0sA1 PRO 186 HD3 -0.04 0.37 -0.25 -0.04 3.65 3.69 2v0sA1 LYS 187 H 0.06 0.11 -0.25 -0.55 8.42 7.78 2v0sA1 LYS 187 HA 0.05 0.16 0.56 -0.75 4.32 4.33 2v0sA1 LYS 187 HB2 0.04 -0.00 0.02 -0.04 1.87 1.89 2v0sA1 LYS 187 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 2v0sA1 LYS 187 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 2v0sA1 LYS 187 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 2v0sA1 LYS 187 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2v0sA1 LYS 187 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2v0sA1 LYS 187 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2v0sA1 LYS 187 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2v0sA1 SER 188 H 0.11 0.43 -0.35 -0.55 8.46 8.11 2v0sA1 SER 188 HA 0.07 -0.05 0.30 -0.75 4.49 4.05 2v0sA1 SER 188 HB2 0.15 0.02 0.09 -0.04 3.95 4.18 2v0sA1 SER 188 HB3 0.21 0.12 0.08 -0.04 3.93 4.30 2v0sA1 THR 189 H 0.05 0.09 0.13 -0.55 8.28 8.00 2v0sA1 THR 189 HA 0.07 0.32 0.67 -0.75 4.39 4.70 2v0sA1 THR 189 HB 0.06 -0.03 0.21 -0.04 4.32 4.51 2v0sA1 THR 189 HG23 0.05 0.06 -0.05 -0.04 1.22 1.24 2v0sA1 GLU 190 H 0.05 0.05 -0.11 -0.55 8.60 8.04 2v0sA1 GLU 190 HA -0.06 0.13 0.66 -0.75 4.29 4.26 2v0sA1 GLU 190 HB2 -0.04 -0.01 -0.01 -0.04 2.09 1.99 2v0sA1 GLU 190 HB3 -0.15 0.03 0.06 -0.04 1.99 1.89 2v0sA1 GLU 190 HG2 -0.07 0.06 0.02 -0.04 2.34 2.31 2v0sA1 GLU 190 HG3 0.00 -0.12 0.00 -0.04 2.34 2.18 2v0sA1 TYR 191 H -0.45 0.26 0.16 -0.55 8.29 7.70 2v0sA1 TYR 191 HA -0.06 0.10 0.58 -0.75 4.56 4.42 2v0sA1 TYR 191 HB2 -0.02 -0.01 -0.05 -0.04 3.06 2.93 2v0sA1 TYR 191 HB3 -0.02 0.12 -0.41 -0.04 2.98 2.62 2v0sA1 TYR 191 HD2 -0.04 0.03 -0.29 -0.04 7.15 6.81 2v0sA1 TYR 191 HE2 -0.05 0.03 -0.10 -0.04 6.85 6.68 2v0sA1 THR 192 H 0.12 0.37 0.40 -0.55 8.28 8.62 2v0sA1 THR 192 HA -0.01 0.23 1.04 -0.75 4.39 4.89 2v0sA1 THR 192 HB 0.04 0.11 0.23 -0.04 4.32 4.66 2v0sA1 THR 192 HG23 -0.15 0.02 -0.17 -0.04 1.22 0.89 2v0sA1 PHE 193 H 0.24 0.39 0.39 -0.55 8.34 8.81 2v0sA1 PHE 193 HA -0.16 0.32 0.95 -0.75 4.62 4.97 2v0sA1 PHE 193 HB2 -0.30 -0.06 -0.09 -0.04 3.15 2.66 2v0sA1 PHE 193 HB3 -0.09 -0.07 0.09 -0.04 3.06 2.94 2v0sA1 PHE 193 HD2 -0.51 0.02 -0.05 -0.04 7.28 6.70 2v0sA1 PHE 193 HE2 -0.08 -0.05 -0.04 -0.04 7.38 7.16 2v0sA1 PHE 193 HZ -0.03 -0.04 0.02 -0.04 7.32 7.23 2v0sA1 SER 194 H -0.85 0.34 0.28 -0.55 8.46 7.67 2v0sA1 SER 194 HA -0.31 0.05 0.70 -0.75 4.49 4.18 2v0sA1 SER 194 HB2 -0.32 0.21 0.28 -0.04 3.95 4.07 2v0sA1 SER 194 HB3 -0.43 -0.04 -0.02 -0.04 3.93 3.39 2v0sA1 THR 195 H -0.21 0.74 0.37 -0.55 8.28 8.63 2v0sA1 THR 195 HA -0.20 0.21 0.70 -0.75 4.39 4.36 2v0sA1 THR 195 HB -0.05 -0.06 0.22 -0.04 4.32 4.39 2v0sA1 THR 195 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 2v0sA1 ALA 196 H -0.07 0.15 0.17 -0.55 8.40 8.11 2v0sA1 ALA 196 HA -0.07 0.13 0.42 -0.75 4.34 4.07 2v0sA1 ALA 196 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2v0sA1 ASN 197 H -0.05 -0.06 -0.26 -0.55 8.53 7.60 2v0sA1 ASN 197 HA -0.04 0.26 0.74 -0.75 4.76 4.96 2v0sA1 ASN 197 HB2 -0.02 -0.06 0.00 -0.04 2.88 2.76 2v0sA1 ASN 197 HB3 -0.02 0.03 0.09 -0.04 2.79 2.85 2v0sA1 ASN 197 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2v0sA1 ASN 197 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 2v0sA1 GLY 198 H -0.09 0.21 -0.07 -0.55 8.43 7.92 2v0sA1 GLY 198 HA2 -0.09 0.15 0.45 -0.51 4.01 4.01 2v0sA1 GLY 198 HA3 -0.06 0.02 0.34 -0.51 4.01 3.80 2v0sA1 GLU 199 H -0.12 0.17 0.27 -0.55 8.60 8.37 2v0sA1 GLU 199 HA -0.25 0.18 1.01 -0.75 4.29 4.48 2v0sA1 GLU 199 HB2 -0.45 -0.01 0.01 -0.04 2.09 1.61 2v0sA1 GLU 199 HB3 -1.16 0.06 0.11 -0.04 1.99 0.96 2v0sA1 GLU 199 HG2 -1.21 0.04 -0.07 -0.04 2.34 1.06 2v0sA1 GLU 199 HG3 -0.51 0.13 -0.23 -0.04 2.34 1.69 2v0sA1 SER 200 H 0.01 0.74 0.42 -0.55 8.46 9.08 2v0sA1 SER 200 HA 0.05 0.22 0.77 -0.75 4.49 4.78 2v0sA1 SER 200 HB2 0.07 0.10 0.01 -0.04 3.95 4.10 2v0sA1 SER 200 HB3 0.06 0.00 -0.12 -0.04 3.93 3.83 2v0sA1 LYS 201 H 0.06 0.84 0.31 -0.55 8.42 9.07 2v0sA1 LYS 201 HA -0.03 -0.14 1.00 -0.75 4.32 4.39 2v0sA1 LYS 201 HB2 -0.03 0.22 0.15 -0.04 1.87 2.17 2v0sA1 LYS 201 HB3 -0.00 -0.01 0.33 -0.04 1.79 2.06 2v0sA1 LYS 201 HG2 -0.32 -0.05 -0.02 -0.04 1.46 1.03 2v0sA1 LYS 201 HG3 -0.32 -0.01 0.03 -0.04 1.46 1.11 2v0sA1 LYS 201 HD2 -0.29 -0.03 -0.17 -0.04 1.69 1.16 2v0sA1 LYS 201 HD3 -0.17 0.03 -0.07 -0.04 1.68 1.43 2v0sA1 LYS 201 HE2 -0.51 0.04 -0.06 -0.04 2.99 2.41 2v0sA1 LYS 201 HE3 -0.97 -0.03 -0.09 -0.04 2.99 1.86 2v0sA1 ILE 202 H -0.02 0.10 0.05 -0.55 8.25 7.83 2v0sA1 ILE 202 HA 0.09 0.42 0.72 -0.75 4.18 4.66 2v0sA1 ILE 202 HB 0.07 -0.20 0.00 -0.04 1.89 1.72 2v0sA1 ILE 202 HG12 0.04 0.05 -0.10 -0.04 1.49 1.43 2v0sA1 ILE 202 HG13 0.08 0.01 -0.16 -0.04 1.21 1.10 2v0sA1 ILE 202 HG23 0.06 -0.00 -0.44 -0.04 0.93 0.50 2v0sA1 ILE 202 HD13 -0.30 0.01 -0.09 -0.04 0.88 0.46 2v0sA1 ASP 203 H -0.16 0.00 0.11 -0.55 8.40 7.81 2v0sA1 ASP 203 HA -0.09 0.22 1.07 -0.75 4.63 5.08 2v0sA1 ASP 203 HB2 -0.09 0.01 0.07 -0.04 2.71 2.66 2v0sA1 ASP 203 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.66 2v0sA1 HIS 204 H -0.20 0.54 0.34 -0.55 8.41 8.55 2v0sA1 HIS 204 HA -0.22 0.16 0.92 -0.75 4.63 4.74 2v0sA1 HIS 204 HB2 -1.64 0.01 -0.14 -0.04 3.26 1.44 2v0sA1 HIS 204 HB3 -0.52 -0.01 -0.19 -0.04 3.20 2.43 2v0sA1 HIS 204 HD2 -0.37 0.01 -0.31 -0.04 6.97 6.26 2v0sA1 HIS 204 HE1 -0.03 -0.11 0.01 -0.04 7.75 7.57 2v0sA1 ILE 205 H 0.05 0.14 0.11 -0.55 8.25 8.00 2v0sA1 ILE 205 HA 0.06 0.27 0.87 -0.75 4.18 4.64 2v0sA1 ILE 205 HB 0.12 -0.13 0.14 -0.04 1.89 1.98 2v0sA1 ILE 205 HG12 0.06 0.08 -0.06 -0.04 1.49 1.53 2v0sA1 ILE 205 HG13 0.05 -0.11 -0.28 -0.04 1.21 0.83 2v0sA1 ILE 205 HG23 0.08 0.02 -0.16 -0.04 0.93 0.84 2v0sA1 ILE 205 HD13 0.10 0.04 -0.22 -0.04 0.88 0.75 2v0sA1 VAL 206 H 0.13 0.90 0.29 -0.55 8.24 9.00 2v0sA1 VAL 206 HA 0.08 0.14 0.98 -0.75 4.13 4.58 2v0sA1 VAL 206 HB 0.26 0.08 0.09 -0.04 2.12 2.52 2v0sA1 VAL 206 HG13 0.10 0.01 -0.20 -0.04 0.97 0.83 2v0sA1 VAL 206 HG23 0.11 -0.04 -0.20 -0.04 0.95 0.78 2v0sA1 GLY 207 H 0.06 0.59 0.36 -0.55 8.43 8.90 2v0sA1 GLY 207 HA2 0.05 0.16 0.54 -0.51 4.01 4.25 2v0sA1 GLY 207 HA3 0.05 0.06 0.46 -0.51 4.01 4.07 2v0sA1 SER 208 H 0.03 0.50 0.28 -0.55 8.46 8.72 2v0sA1 SER 208 HA -0.00 0.32 0.62 -0.75 4.49 4.67 2v0sA1 SER 208 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 2v0sA1 SER 208 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2v0sA1 LYS 209 H -0.01 0.69 0.36 -0.55 8.42 8.90 2v0sA1 LYS 209 HA 0.00 0.03 0.49 -0.75 4.32 4.09 2v0sA1 LYS 209 HB2 -0.02 0.01 0.18 -0.04 1.87 2.00 2v0sA1 LYS 209 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2v0sA1 LYS 209 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.34 2v0sA1 LYS 209 HG3 -0.03 0.12 -0.13 -0.04 1.46 1.38 2v0sA1 LYS 209 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.54 2v0sA1 LYS 209 HD3 -0.06 0.02 0.04 -0.04 1.68 1.63 2v0sA1 LYS 209 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2v0sA1 LYS 209 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2v0sA1 ALA 210 H 0.00 0.13 -0.12 -0.55 8.40 7.86 2v0sA1 ALA 210 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2v0sA1 ALA 210 HB3 0.02 0.07 0.15 -0.04 1.41 1.60 2v0sA1 LEU 211 H 0.02 0.37 -0.42 -0.55 8.37 7.80 2v0sA1 LEU 211 HA 0.03 0.15 0.74 -0.75 4.35 4.52 2v0sA1 LEU 211 HB2 0.04 0.13 -0.01 -0.04 1.64 1.76 2v0sA1 LEU 211 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.58 2v0sA1 LEU 211 HG 0.07 0.02 0.01 -0.04 1.64 1.70 2v0sA1 LEU 211 HD13 0.07 -0.00 -0.25 -0.04 0.93 0.71 2v0sA1 LEU 211 HD23 0.07 0.03 -0.00 -0.04 0.89 0.94 2v0sA1 LEU 212 H 0.01 0.49 -0.20 -0.55 8.37 8.12 2v0sA1 LEU 212 HA 0.01 0.01 0.29 -0.75 4.35 3.89 2v0sA1 LEU 212 HB2 0.00 -0.01 0.13 -0.04 1.64 1.72 2v0sA1 LEU 212 HB3 -0.00 0.05 0.12 -0.04 1.64 1.76 2v0sA1 LEU 212 HG -0.02 0.05 -0.11 -0.04 1.64 1.53 2v0sA1 LEU 212 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2v0sA1 LEU 212 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2v0sA1 SER 213 H 0.01 0.16 -0.32 -0.55 8.46 7.76 2v0sA1 SER 213 HA -0.00 0.07 0.29 -0.75 4.49 4.09 2v0sA1 SER 213 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2v0sA1 SER 213 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 2v0sA1 LYS 214 H 0.01 0.34 -0.40 -0.55 8.42 7.81 2v0sA1 LYS 214 HA 0.01 0.08 0.71 -0.75 4.32 4.37 2v0sA1 LYS 214 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 2v0sA1 LYS 214 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 2v0sA1 LYS 214 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 2v0sA1 LYS 214 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.33 2v0sA1 LYS 214 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 2v0sA1 LYS 214 HD3 0.02 0.21 -0.01 -0.04 1.68 1.86 2v0sA1 LYS 214 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2v0sA1 LYS 214 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2v0sA1 CYS 215 H 0.00 0.47 -0.25 -0.55 8.50 8.18 2v0sA1 CYS 215 HA 0.01 0.06 0.55 -0.75 4.58 4.44 2v0sA1 CYS 215 HB2 -0.01 0.17 0.20 -0.04 2.97 3.29 2v0sA1 CYS 215 HB3 -0.00 -0.09 -0.06 -0.04 2.97 2.78 2v0sA1 LYS 216 H 0.01 0.72 0.47 -0.55 8.42 9.06 2v0sA1 LYS 216 HA -0.01 0.12 0.48 -0.75 4.32 4.16 2v0sA1 LYS 216 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 2v0sA1 LYS 216 HB3 -0.00 -0.07 -0.03 -0.04 1.79 1.65 2v0sA1 LYS 216 HG2 0.00 0.08 -0.03 -0.04 1.46 1.47 2v0sA1 LYS 216 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 2v0sA1 LYS 216 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.57 2v0sA1 LYS 216 HD3 -0.01 0.10 -0.33 -0.04 1.68 1.40 2v0sA1 LYS 216 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 2v0sA1 LYS 216 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2v0sA1 ARG 217 H 0.01 0.31 0.28 -0.55 8.46 8.51 2v0sA1 ARG 217 HA -0.00 0.16 0.69 -0.75 4.34 4.43 2v0sA1 ARG 217 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.79 2v0sA1 ARG 217 HB3 0.03 0.01 -0.06 -0.04 1.80 1.73 2v0sA1 ARG 217 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 2v0sA1 ARG 217 HG3 0.00 0.08 -0.36 -0.04 1.67 1.36 2v0sA1 ARG 217 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 2v0sA1 ARG 217 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2v0sA1 THR 218 H 0.09 0.32 0.20 -0.55 8.28 8.33 2v0sA1 THR 218 HA 0.09 0.35 0.85 -0.75 4.39 4.92 2v0sA1 THR 218 HB 0.06 0.01 -0.11 -0.04 4.32 4.24 2v0sA1 THR 218 HG23 -0.14 -0.02 -0.08 -0.04 1.22 0.94 2v0sA1 GLU 219 H 0.15 0.54 0.35 -0.55 8.60 9.09 2v0sA1 GLU 219 HA 0.16 0.09 0.64 -0.75 4.29 4.43 2v0sA1 GLU 219 HB2 0.03 0.03 0.11 -0.04 2.09 2.21 2v0sA1 GLU 219 HB3 0.04 0.07 -0.17 -0.04 1.99 1.88 2v0sA1 GLU 219 HG2 0.05 -0.03 -0.05 -0.04 2.34 2.27 2v0sA1 GLU 219 HG3 0.04 0.00 -0.41 -0.04 2.34 1.94 2v0sA1 ILE 220 H 0.06 0.17 0.19 -0.55 8.25 8.11 2v0sA1 ILE 220 HA -0.01 0.33 0.97 -0.75 4.18 4.72 2v0sA1 ILE 220 HB -0.08 -0.04 0.13 -0.04 1.89 1.86 2v0sA1 ILE 220 HG12 -0.26 0.06 -0.10 -0.04 1.49 1.15 2v0sA1 ILE 220 HG13 -0.26 -0.08 -0.19 -0.04 1.21 0.64 2v0sA1 ILE 220 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.64 2v0sA1 ILE 220 HD13 -0.35 -0.00 -0.16 -0.04 0.88 0.33 2v0sA1 ILE 221 H 0.03 0.72 0.21 -0.55 8.25 8.66 2v0sA1 ILE 221 HA 0.03 0.17 0.96 -0.75 4.18 4.58 2v0sA1 ILE 221 HB 0.23 -0.11 0.11 -0.04 1.89 2.08 2v0sA1 ILE 221 HG12 0.03 0.07 -0.23 -0.04 1.49 1.33 2v0sA1 ILE 221 HG13 0.06 -0.05 -0.47 -0.04 1.21 0.71 2v0sA1 ILE 221 HG23 0.19 0.05 -0.08 -0.04 0.93 1.04 2v0sA1 ILE 221 HD13 0.02 0.00 -0.14 -0.04 0.88 0.73 2v0sA1 THR 222 H -0.03 0.15 0.11 -0.55 8.28 7.96 2v0sA1 THR 222 HA -0.05 0.04 0.63 -0.75 4.39 4.26 2v0sA1 THR 222 HB -0.05 0.03 0.09 -0.04 4.32 4.35 2v0sA1 THR 222 HG23 -0.10 0.01 0.03 -0.04 1.22 1.12 2v0sA1 ASN 223 H -0.08 0.31 0.23 -0.55 8.53 8.44 2v0sA1 ASN 223 HA -0.23 0.13 0.63 -0.75 4.76 4.55 2v0sA1 ASN 223 HB2 -0.44 -0.11 0.13 -0.04 2.88 2.42 2v0sA1 ASN 223 HB3 -0.11 0.19 -0.27 -0.04 2.79 2.56 2v0sA1 ASN 223 HD21 -0.19 0.36 0.20 -0.04 7.03 7.35 2v0sA1 ASN 223 HD22 -0.13 0.15 0.08 -0.04 7.74 7.79 2v0sA1 TYR 224 H -0.16 0.17 0.15 -0.55 8.29 7.91 2v0sA1 TYR 224 HA -0.06 0.21 0.68 -0.75 4.56 4.64 2v0sA1 TYR 224 HB2 -0.04 0.00 0.05 -0.04 3.06 3.04 2v0sA1 TYR 224 HB3 -0.03 0.03 0.11 -0.04 2.98 3.04 2v0sA1 TYR 224 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.08 2v0sA1 TYR 224 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2v0sA1 LEU 225 H -0.20 0.01 -0.15 -0.55 8.37 7.49 2v0sA1 LEU 225 HA -0.08 0.08 0.36 -0.75 4.35 3.95 2v0sA1 LEU 225 HB2 -0.40 0.01 0.01 -0.04 1.64 1.21 2v0sA1 LEU 225 HB3 -0.24 0.07 -0.02 -0.04 1.64 1.41 2v0sA1 LEU 225 HG -0.39 -0.13 0.01 -0.04 1.64 1.09 2v0sA1 LEU 225 HD13 -0.85 0.01 -0.05 -0.04 0.93 0.00 2v0sA1 LEU 225 HD23 -0.10 0.04 -0.18 -0.04 0.89 0.61 2v0sA1 SER 226 H -0.10 0.21 -0.17 -0.55 8.46 7.86 2v0sA1 SER 226 HA -0.05 0.22 0.79 -0.75 4.49 4.71 2v0sA1 SER 226 HB2 -0.14 0.09 -0.20 -0.04 3.95 3.65 2v0sA1 SER 226 HB3 -0.14 0.05 -0.00 -0.04 3.93 3.80 2v0sA1 ASP 227 H 0.07 0.14 0.11 -0.55 8.40 8.17 2v0sA1 ASP 227 HA -0.01 0.18 0.75 -0.75 4.63 4.80 2v0sA1 ASP 227 HB2 0.01 -0.01 0.23 -0.04 2.71 2.90 2v0sA1 ASP 227 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 2v0sA1 HIS 228 H 0.14 0.11 -0.28 -0.55 8.41 7.85 2v0sA1 HIS 228 HA 0.13 0.36 1.07 -0.75 4.63 5.44 2v0sA1 HIS 228 HB2 -0.02 0.09 0.12 -0.04 3.26 3.41 2v0sA1 HIS 228 HB3 0.01 0.09 0.06 -0.04 3.20 3.32 2v0sA1 HIS 228 HD2 0.11 -0.08 -0.20 -0.04 6.97 6.76 2v0sA1 HIS 228 HE1 -0.19 -0.08 -0.06 -0.04 7.75 7.38 2v0sA1 SER 229 H 0.06 0.46 0.34 -0.55 8.46 8.77 2v0sA1 SER 229 HA -0.03 0.14 0.83 -0.75 4.49 4.67 2v0sA1 SER 229 HB2 -0.04 -0.08 0.15 -0.04 3.95 3.94 2v0sA1 SER 229 HB3 -0.04 -0.00 -0.19 -0.04 3.93 3.66 2v0sA1 ALA 230 H 0.02 0.59 0.30 -0.55 8.40 8.76 2v0sA1 ALA 230 HA 0.03 0.18 0.80 -0.75 4.34 4.59 2v0sA1 ALA 230 HB3 0.22 -0.00 0.07 -0.04 1.41 1.65 2v0sA1 ILE 231 H 0.05 0.48 0.37 -0.55 8.25 8.60 2v0sA1 ILE 231 HA 0.04 0.31 1.01 -0.75 4.18 4.78 2v0sA1 ILE 231 HB 0.01 -0.08 0.03 -0.04 1.89 1.82 2v0sA1 ILE 231 HG12 -0.16 0.05 -0.17 -0.04 1.49 1.18 2v0sA1 ILE 231 HG13 -0.07 -0.02 -0.34 -0.04 1.21 0.73 2v0sA1 ILE 231 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 2v0sA1 ILE 231 HD13 -0.21 -0.01 -0.29 -0.04 0.88 0.33 2v0sA1 LYS 232 H 0.09 0.65 0.33 -0.55 8.42 8.93 2v0sA1 LYS 232 HA 0.06 0.27 1.13 -0.75 4.32 5.03 2v0sA1 LYS 232 HB2 0.04 -0.05 -0.08 -0.04 1.87 1.73 2v0sA1 LYS 232 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2v0sA1 LYS 232 HG2 0.02 0.01 -0.24 -0.04 1.46 1.20 2v0sA1 LYS 232 HG3 0.01 0.03 -0.09 -0.04 1.46 1.37 2v0sA1 LYS 232 HD2 -0.07 -0.04 -0.11 -0.04 1.69 1.42 2v0sA1 LYS 232 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 2v0sA1 LYS 232 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.78 2v0sA1 LYS 232 HE3 -0.06 -0.02 -0.16 -0.04 2.99 2.71 2v0sA1 LEU 233 H 0.05 0.75 0.42 -0.55 8.37 9.05 2v0sA1 LEU 233 HA 0.06 0.24 1.07 -0.75 4.35 4.97 2v0sA1 LEU 233 HB2 0.08 -0.09 -0.08 -0.04 1.64 1.52 2v0sA1 LEU 233 HB3 0.06 -0.02 0.12 -0.04 1.64 1.76 2v0sA1 LEU 233 HG 0.04 0.04 -0.39 -0.04 1.64 1.29 2v0sA1 LEU 233 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 2v0sA1 LEU 233 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 2v0sA1 GLU 234 H 0.03 0.63 0.36 -0.55 8.60 9.08 2v0sA1 GLU 234 HA 0.02 0.29 1.10 -0.75 4.29 4.95 2v0sA1 GLU 234 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2v0sA1 GLU 234 HB3 0.01 -0.16 0.22 -0.04 1.99 2.02 2v0sA1 GLU 234 HG2 0.01 0.09 -0.22 -0.04 2.34 2.18 2v0sA1 GLU 234 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 2v0sA1 LEU 235 H 0.02 0.89 0.33 -0.55 8.37 9.06 2v0sA1 LEU 235 HA 0.02 0.22 0.82 -0.75 4.35 4.65 2v0sA1 LEU 235 HB2 0.03 -0.13 -0.14 -0.04 1.64 1.36 2v0sA1 LEU 235 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 2v0sA1 LEU 235 HG 0.03 0.21 -0.11 -0.04 1.64 1.72 2v0sA1 LEU 235 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.70 2v0sA1 LEU 235 HD23 0.05 -0.03 -0.12 -0.04 0.89 0.75 2v0sA1 ARG 236 H 0.01 0.65 0.28 -0.55 8.46 8.85 2v0sA1 ARG 236 HA 0.01 0.11 0.46 -0.75 4.34 4.16 2v0sA1 ARG 236 HB2 0.01 -0.01 0.19 -0.04 1.90 2.04 2v0sA1 ARG 236 HB3 0.01 -0.03 0.10 -0.04 1.80 1.84 2v0sA1 ARG 236 HG2 0.00 0.04 0.05 -0.04 1.67 1.73 2v0sA1 ARG 236 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 2v0sA1 ARG 236 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 2v0sA1 ARG 236 HD3 0.00 0.04 0.05 -0.04 3.22 3.27