============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 3 1.000 42.445 20.140 -27.350 -99.200 -91.000 HIS 13 0.900 38.860 16.699 -20.056 -99.200 -91.000 PHE 21 1.000 34.781 16.961 -33.841 -99.200 -91.000 TYR 22 0.840 39.636 11.641 -27.613 -99.200 -91.000 TYR 23 0.840 44.448 8.664 -33.320 -99.200 -91.000 TYR 34 0.840 38.932 7.428 -30.940 -99.200 -91.000 HIS 42 0.900 39.375 18.955 -35.996 -99.200 -91.000 TYR 63 0.840 45.390 14.281 -44.932 -99.200 -91.000 TRP 89 1.040 55.934 26.479 -29.370 -99.200 -91.000 TRP6 89 1.020 58.141 27.218 -28.956 -99.200 -91.000 PHE 102 1.000 46.430 29.144 -21.615 -99.200 -91.000 TYR 104 0.840 49.689 34.489 -29.234 -99.200 -91.000 TYR 117 0.840 37.866 31.881 -34.189 -99.200 -91.000 PHE 122 1.000 45.246 28.528 -26.384 -99.200 -91.000 HIS 129 0.900 50.607 38.108 -20.623 -99.200 -91.000 TYR 148 0.840 60.152 25.021 -11.927 -99.200 -91.000 TYR 150 0.840 50.938 21.561 -8.947 -99.200 -91.000 PHE 152 1.000 57.401 27.869 -1.568 -99.200 -91.000 TYR 210 0.840 71.543 33.642 9.321 -99.200 -91.000 PHE 217 1.000 63.221 29.588 -1.641 -99.200 -91.000 TYR 219 0.840 72.812 28.584 -7.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rcyE1 LEU 7 HA -0.15 0.15 0.30 -0.75 4.35 3.89 2rcyE1 LEU 7 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.58 2rcyE1 LEU 7 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 2rcyE1 LEU 7 HG -0.18 0.00 -0.04 -0.04 1.64 1.38 2rcyE1 LEU 7 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2rcyE1 LEU 7 HD23 -0.49 -0.01 -0.18 -0.04 0.89 0.17 2rcyE1 GLY 8 H -0.47 0.51 0.31 -0.55 8.43 8.24 2rcyE1 GLY 8 HA2 -0.03 0.22 0.99 -0.51 4.01 4.68 2rcyE1 GLY 8 HA3 -0.87 -0.01 0.30 -0.51 4.01 2.92 2rcyE1 PHE 9 H 0.28 0.68 0.27 -0.55 8.34 9.02 2rcyE1 PHE 9 HA 0.02 0.20 0.89 -0.75 4.62 4.98 2rcyE1 PHE 9 HB2 0.09 0.01 0.14 -0.04 3.15 3.35 2rcyE1 PHE 9 HB3 0.05 0.12 0.07 -0.04 3.06 3.26 2rcyE1 PHE 9 HD2 0.02 0.09 -0.04 -0.04 7.28 7.31 2rcyE1 PHE 9 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 2rcyE1 PHE 9 HZ -0.03 0.04 -0.26 -0.04 7.32 7.03 2rcyE1 GLY 11 HA2 0.07 -0.11 0.38 -0.51 4.01 3.84 2rcyE1 GLY 11 HA3 0.09 -0.12 0.10 -0.51 4.01 3.58 2rcyE1 LEU 12 H 0.06 0.06 -0.03 -0.55 8.37 7.91 2rcyE1 LEU 12 HA -0.03 0.16 0.71 -0.75 4.35 4.43 2rcyE1 LEU 12 HB2 0.12 0.08 -0.29 -0.04 1.64 1.51 2rcyE1 LEU 12 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.53 2rcyE1 LEU 12 HG -0.64 0.01 -0.18 -0.04 1.64 0.80 2rcyE1 LEU 12 HD13 -0.33 -0.03 -0.10 -0.04 0.93 0.43 2rcyE1 LEU 12 HD23 -0.30 -0.00 -0.27 -0.04 0.89 0.28 2rcyE1 GLY 13 H 0.02 0.23 -0.13 -0.55 8.43 8.00 2rcyE1 GLY 13 HA2 -0.00 0.13 0.55 -0.51 4.01 4.19 2rcyE1 GLY 13 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 2rcyE1 GLN 14 H 0.01 0.11 0.10 -0.55 8.47 8.15 2rcyE1 GLN 14 HA 0.00 0.11 0.23 -0.75 4.36 3.95 2rcyE1 GLN 14 HB2 0.01 0.03 0.15 -0.04 2.15 2.31 2rcyE1 GLN 14 HB3 0.01 0.02 0.13 -0.04 2.02 2.15 2rcyE1 GLN 14 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 2rcyE1 GLN 14 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 2rcyE1 GLN 14 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2rcyE1 GLN 14 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2rcyE1 GLY 16 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 2rcyE1 GLY 16 HA3 -0.02 0.05 0.15 -0.51 4.01 3.68 2rcyE1 SER 17 H -0.09 0.72 -0.45 -0.55 8.46 8.10 2rcyE1 SER 17 HA -0.44 0.02 0.36 -0.75 4.49 3.67 2rcyE1 SER 17 HB2 0.08 -0.07 -0.01 -0.04 3.95 3.91 2rcyE1 SER 17 HB3 -0.08 0.10 -0.02 -0.04 3.93 3.90 2rcyE1 ALA 18 H -0.03 0.36 0.11 -0.55 8.40 8.29 2rcyE1 ALA 18 HA 0.05 0.04 0.49 -0.75 4.34 4.17 2rcyE1 ALA 18 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 2rcyE1 LEU 19 H -0.03 0.16 -0.25 -0.55 8.37 7.70 2rcyE1 LEU 19 HA 0.14 0.06 0.37 -0.75 4.35 4.17 2rcyE1 LEU 19 HB2 0.19 -0.05 -0.03 -0.04 1.64 1.71 2rcyE1 LEU 19 HB3 0.13 0.12 0.01 -0.04 1.64 1.86 2rcyE1 LEU 19 HG 0.47 0.04 -0.21 -0.04 1.64 1.90 2rcyE1 LEU 19 HD13 0.53 -0.01 -0.09 -0.04 0.93 1.32 2rcyE1 LEU 19 HD23 0.47 0.00 -0.13 -0.04 0.89 1.19 2rcyE1 ALA 20 H -0.51 0.62 -0.11 -0.55 8.40 7.85 2rcyE1 ALA 20 HA -0.64 0.07 0.37 -0.75 4.34 3.40 2rcyE1 ALA 20 HB3 -1.03 0.01 0.04 -0.04 1.41 0.38 2rcyE1 HIS 21 H -0.35 0.62 -0.06 -0.55 8.41 8.07 2rcyE1 HIS 21 HA -0.07 -0.00 0.47 -0.75 4.63 4.27 2rcyE1 HIS 21 HB2 -0.06 0.10 0.12 -0.04 3.26 3.38 2rcyE1 HIS 21 HB3 -0.05 -0.03 0.10 -0.04 3.20 3.18 2rcyE1 HIS 21 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.82 2rcyE1 HIS 21 HE1 -0.13 -0.00 0.00 -0.04 7.75 7.58 2rcyE1 GLY 22 H 0.02 0.28 -0.44 -0.55 8.43 7.74 2rcyE1 GLY 22 HA2 0.07 0.13 0.58 -0.51 4.01 4.27 2rcyE1 GLY 22 HA3 0.09 0.11 0.21 -0.51 4.01 3.91 2rcyE1 ILE 23 H 0.03 0.41 -0.17 -0.55 8.25 7.97 2rcyE1 ILE 23 HA 0.01 0.10 0.49 -0.75 4.18 4.02 2rcyE1 ILE 23 HB 0.06 0.09 0.08 -0.04 1.89 2.08 2rcyE1 ILE 23 HG12 -0.09 0.10 -0.02 -0.04 1.49 1.44 2rcyE1 ILE 23 HG13 0.07 0.04 0.03 -0.04 1.21 1.31 2rcyE1 ILE 23 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2rcyE1 ILE 23 HD13 0.13 -0.04 -0.12 -0.04 0.88 0.82 2rcyE1 ALA 24 H 0.01 0.41 -0.11 -0.55 8.40 8.16 2rcyE1 ALA 24 HA 0.01 0.04 0.46 -0.75 4.34 4.10 2rcyE1 ALA 24 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 2rcyE1 ASN 25 H 0.04 0.51 -0.22 -0.55 8.53 8.31 2rcyE1 ASN 25 HA 0.01 -0.01 0.51 -0.75 4.76 4.52 2rcyE1 ASN 25 HB2 0.03 0.18 0.12 -0.04 2.88 3.18 2rcyE1 ASN 25 HB3 0.02 -0.08 0.07 -0.04 2.79 2.75 2rcyE1 ASN 25 HD21 -0.01 -0.14 0.03 -0.04 7.03 6.87 2rcyE1 ASN 25 HD22 0.02 0.06 0.06 -0.04 7.74 7.83 2rcyE1 ALA 26 H 0.02 0.21 -0.56 -0.55 8.40 7.53 2rcyE1 ALA 26 HA 0.01 0.05 0.53 -0.75 4.34 4.18 2rcyE1 ALA 26 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 2rcyE1 ASN 27 H 0.01 0.26 -0.35 -0.55 8.53 7.91 2rcyE1 ASN 27 HA 0.00 0.07 0.20 -0.75 4.76 4.27 2rcyE1 ASN 27 HB2 0.00 0.14 -0.29 -0.04 2.88 2.69 2rcyE1 ASN 27 HB3 0.00 -0.10 0.07 -0.04 2.79 2.73 2rcyE1 ASN 27 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 2rcyE1 ASN 27 HD22 0.00 -0.04 0.02 -0.04 7.74 7.67 2rcyE1 LEU 34 HA -0.02 0.21 0.33 -0.75 4.35 4.12 2rcyE1 PHE 35 H 0.27 0.70 0.39 -0.55 8.34 9.14 2rcyE1 PHE 35 HA 0.20 0.24 1.07 -0.75 4.62 5.36 2rcyE1 PHE 35 HB2 0.41 -0.01 0.04 -0.04 3.15 3.55 2rcyE1 PHE 35 HB3 0.13 -0.00 0.11 -0.04 3.06 3.25 2rcyE1 PHE 35 HD2 0.21 0.12 -0.06 -0.04 7.28 7.51 2rcyE1 PHE 35 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.25 2rcyE1 PHE 35 HZ -0.01 -0.09 -0.04 -0.04 7.32 7.13 2rcyE1 TYR 36 H 0.24 0.56 0.31 -0.55 8.29 8.84 2rcyE1 TYR 36 HA 0.19 0.19 0.64 -0.75 4.56 4.82 2rcyE1 TYR 36 HB2 0.12 0.10 -0.01 -0.04 3.06 3.22 2rcyE1 TYR 36 HB3 0.12 -0.03 -0.37 -0.04 2.98 2.66 2rcyE1 TYR 36 HD2 0.09 0.06 -0.52 -0.04 7.15 6.74 2rcyE1 TYR 36 HE2 0.17 0.09 -0.18 -0.04 6.85 6.89 2rcyE1 TYR 37 H 0.23 0.67 0.31 -0.55 8.29 8.95 2rcyE1 TYR 37 HA -0.52 0.05 0.50 -0.75 4.56 3.84 2rcyE1 TYR 37 HB2 -0.29 0.15 -0.15 -0.04 3.06 2.73 2rcyE1 TYR 37 HB3 -0.08 0.03 -0.18 -0.04 2.98 2.71 2rcyE1 TYR 37 HD2 -0.23 0.04 -0.22 -0.04 7.15 6.70 2rcyE1 TYR 37 HE2 0.02 0.01 -0.09 -0.04 6.85 6.75 2rcyE1 GLY 38 H -0.51 0.30 0.09 -0.55 8.43 7.76 2rcyE1 GLY 38 HA2 -0.38 0.13 0.48 -0.51 4.01 3.72 2rcyE1 GLY 38 HA3 -0.09 0.03 0.36 -0.51 4.01 3.81 2rcyE1 PRO 39 HA -0.05 0.11 0.48 -0.51 4.44 4.48 2rcyE1 PRO 39 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2rcyE1 PRO 39 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2rcyE1 PRO 39 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 2rcyE1 PRO 39 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2rcyE1 PRO 39 HD2 -0.08 0.09 0.24 -0.04 3.68 3.89 2rcyE1 PRO 39 HD3 -0.11 0.15 0.15 -0.04 3.65 3.79 2rcyE1 SER 40 H -0.03 0.14 -0.36 -0.55 8.46 7.66 2rcyE1 SER 40 HA -0.01 0.12 0.63 -0.75 4.49 4.48 2rcyE1 SER 40 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.84 2rcyE1 SER 40 HB3 0.00 0.07 0.00 -0.04 3.93 3.96 2rcyE1 LYS 41 H -0.06 0.09 0.07 -0.55 8.42 7.97 2rcyE1 LYS 41 HA 0.13 0.08 0.45 -0.75 4.32 4.22 2rcyE1 LYS 42 H 0.30 0.18 0.15 -0.55 8.42 8.50 2rcyE1 LYS 42 HA 0.02 0.14 0.79 -0.75 4.32 4.52 2rcyE1 LYS 42 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.83 2rcyE1 LYS 42 HB3 -0.18 0.01 -0.17 -0.04 1.79 1.41 2rcyE1 LYS 42 HG2 -0.07 0.14 -0.01 -0.04 1.46 1.48 2rcyE1 LYS 42 HG3 -0.02 -0.12 0.04 -0.04 1.46 1.32 2rcyE1 LYS 42 HD2 0.02 0.03 -0.19 -0.04 1.69 1.50 2rcyE1 LYS 42 HD3 0.02 0.01 -0.09 -0.04 1.68 1.57 2rcyE1 LYS 42 HE2 -0.01 0.20 0.04 -0.04 2.99 3.18 2rcyE1 LYS 42 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2rcyE1 ASN 43 H -0.01 0.13 0.08 -0.55 8.53 8.18 2rcyE1 ASN 43 HA -0.00 0.11 0.62 -0.75 4.76 4.74 2rcyE1 THR 44 H 0.01 0.46 0.21 -0.55 8.28 8.41 2rcyE1 THR 44 HA 0.07 0.12 0.79 -0.75 4.39 4.63 2rcyE1 THR 44 HB -0.04 0.03 -0.31 -0.04 4.32 3.95 2rcyE1 THR 44 HG23 -0.41 0.09 -0.19 -0.04 1.22 0.67 2rcyE1 THR 45 H 0.13 0.13 0.12 -0.55 8.28 8.11 2rcyE1 THR 45 HA 0.04 0.11 0.60 -0.75 4.39 4.38 2rcyE1 THR 45 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 2rcyE1 THR 45 HG23 0.10 0.01 -0.06 -0.04 1.22 1.22 2rcyE1 LEU 46 H 0.01 -0.10 -0.23 -0.55 8.37 7.51 2rcyE1 LEU 46 HA 0.02 0.19 0.43 -0.75 4.35 4.24 2rcyE1 LEU 46 HB2 -0.10 -0.15 -0.13 -0.04 1.64 1.23 2rcyE1 LEU 46 HB3 0.23 0.11 -0.35 -0.04 1.64 1.59 2rcyE1 LEU 46 HG -0.00 0.12 -0.14 -0.04 1.64 1.57 2rcyE1 LEU 46 HD13 -0.19 -0.04 -0.15 -0.04 0.93 0.51 2rcyE1 LEU 46 HD23 0.04 0.02 -0.24 -0.04 0.89 0.67 2rcyE1 ASN 47 H 0.01 0.68 0.31 -0.55 8.53 8.99 2rcyE1 ASN 47 HA 0.19 -0.01 0.57 -0.75 4.76 4.75 2rcyE1 ASN 47 HB2 -0.04 0.11 0.23 -0.04 2.88 3.15 2rcyE1 ASN 47 HB3 0.21 -0.02 0.07 -0.04 2.79 3.00 2rcyE1 ASN 47 HD21 -0.14 -0.09 0.07 -0.04 7.03 6.83 2rcyE1 ASN 47 HD22 -0.52 0.25 0.12 -0.04 7.74 7.55 2rcyE1 TYR 48 H 0.28 0.07 0.15 -0.55 8.29 8.25 2rcyE1 TYR 48 HA -0.59 0.24 0.38 -0.75 4.56 3.84 2rcyE1 TYR 48 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.09 2rcyE1 TYR 48 HB3 -0.00 -0.04 0.13 -0.04 2.98 3.02 2rcyE1 TYR 48 HD2 -0.35 -0.03 -0.08 -0.04 7.15 6.66 2rcyE1 TYR 48 HE2 -0.07 -0.03 -0.06 -0.04 6.85 6.66 2rcyE1 SER 50 HA 0.00 -0.06 0.24 -0.75 4.49 3.92 2rcyE1 SER 51 H -0.33 0.38 0.17 -0.55 8.46 8.14 2rcyE1 SER 51 HA -1.44 0.11 0.56 -0.75 4.49 2.97 2rcyE1 SER 51 HB2 -0.40 -0.11 0.13 -0.04 3.95 3.52 2rcyE1 SER 51 HB3 -0.32 0.13 -0.15 -0.04 3.93 3.54 2rcyE1 ASN 52 H -0.60 0.09 0.08 -0.55 8.53 7.55 2rcyE1 ASN 52 HA -0.13 0.20 0.46 -0.75 4.76 4.54 2rcyE1 ASN 52 HB2 -0.11 -0.09 0.04 -0.04 2.88 2.68 2rcyE1 ASN 52 HB3 -0.04 0.09 -0.06 -0.04 2.79 2.74 2rcyE1 ASN 52 HD21 0.27 -0.00 -0.06 -0.04 7.03 7.19 2rcyE1 ASN 52 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.73 2rcyE1 GLU 53 H -0.27 -0.08 -0.19 -0.55 8.60 7.51 2rcyE1 GLU 53 HA -0.37 0.14 0.28 -0.75 4.29 3.59 2rcyE1 GLU 53 HB2 -0.34 -0.12 -0.03 -0.04 2.09 1.55 2rcyE1 GLU 53 HB3 -0.92 0.03 -0.09 -0.04 1.99 0.98 2rcyE1 GLU 53 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 2rcyE1 GLU 53 HG3 -0.09 0.12 -0.21 -0.04 2.34 2.12 2rcyE1 GLU 54 H -0.30 -0.09 -0.43 -0.55 8.60 7.23 2rcyE1 GLU 54 HA -0.27 0.14 0.40 -0.75 4.29 3.82 2rcyE1 ALA 56 HA 0.01 0.02 0.29 -0.75 4.34 3.91 2rcyE1 ALA 56 HB3 -0.11 -0.07 0.13 -0.04 1.41 1.32 2rcyE1 ARG 57 H -0.19 0.19 -0.52 -0.55 8.46 7.39 2rcyE1 ARG 57 HA -0.26 0.04 0.47 -0.75 4.34 3.84 2rcyE1 HIS 58 H -0.08 0.15 -0.27 -0.55 8.41 7.66 2rcyE1 HIS 58 HA -0.06 0.20 0.53 -0.75 4.63 4.54 2rcyE1 HIS 58 HB2 -0.06 -0.03 -0.00 -0.04 3.26 3.13 2rcyE1 HIS 58 HB3 -0.05 0.22 0.10 -0.04 3.20 3.43 2rcyE1 HIS 58 HD2 0.12 0.22 -0.24 -0.04 6.97 7.03 2rcyE1 HIS 58 HE1 -0.08 0.01 -0.14 -0.04 7.75 7.50 2rcyE1 ILE 61 HA -0.10 0.06 0.36 -0.75 4.18 3.75 2rcyE1 ILE 61 HB -0.17 0.00 0.13 -0.04 1.89 1.81 2rcyE1 ILE 61 HG12 -0.20 -0.07 0.06 -0.04 1.49 1.24 2rcyE1 ILE 61 HG13 -0.20 0.03 0.18 -0.04 1.21 1.17 2rcyE1 ILE 61 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.57 2rcyE1 ILE 61 HD13 -0.38 -0.00 0.00 -0.04 0.88 0.46 2rcyE1 ILE 62 H -0.09 0.51 0.26 -0.55 8.25 8.38 2rcyE1 ILE 62 HA -0.27 0.20 1.07 -0.75 4.18 4.43 2rcyE1 ILE 62 HB -0.05 -0.07 0.06 -0.04 1.89 1.79 2rcyE1 ILE 62 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.43 2rcyE1 ILE 62 HG13 -0.14 0.08 -0.15 -0.04 1.21 0.95 2rcyE1 ILE 62 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2rcyE1 ILE 62 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 2rcyE1 VAL 63 H -0.28 0.94 0.44 -0.55 8.24 8.79 2rcyE1 VAL 63 HA -0.07 0.30 1.05 -0.75 4.13 4.65 2rcyE1 VAL 63 HB -0.56 0.01 0.19 -0.04 2.12 1.72 2rcyE1 VAL 63 HG13 0.10 -0.04 -0.20 -0.04 0.97 0.79 2rcyE1 VAL 63 HG23 -0.51 0.00 -0.17 -0.04 0.95 0.23 2rcyE1 CYS 64 H 0.04 0.65 0.39 -0.55 8.50 9.02 2rcyE1 CYS 64 HA 0.05 0.14 0.86 -0.75 4.58 4.88 2rcyE1 CYS 64 HB2 0.03 0.12 0.07 -0.04 2.97 3.15 2rcyE1 CYS 64 HB3 0.05 -0.13 0.36 -0.04 2.97 3.21 2rcyE1 ALA 65 H 0.12 0.37 0.15 -0.55 8.40 8.49 2rcyE1 ALA 65 HA 0.13 0.14 0.73 -0.75 4.34 4.58 2rcyE1 ALA 65 HB3 0.20 0.08 0.11 -0.04 1.41 1.76 2rcyE1 VAL 66 H 0.08 0.09 -0.28 -0.55 8.24 7.58 2rcyE1 VAL 66 HA 0.06 0.11 0.82 -0.75 4.13 4.37 2rcyE1 VAL 66 HB 0.05 -0.08 0.07 -0.04 2.12 2.12 2rcyE1 VAL 66 HG13 0.08 0.02 0.01 -0.04 0.97 1.03 2rcyE1 VAL 66 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 2rcyE1 LYS 67 H 0.04 0.07 0.15 -0.55 8.42 8.13 2rcyE1 LYS 67 HA 0.04 0.19 0.56 -0.75 4.32 4.36 2rcyE1 LYS 67 HB2 0.03 -0.04 0.16 -0.04 1.87 1.98 2rcyE1 LYS 67 HB3 0.03 -0.06 0.09 -0.04 1.79 1.80 2rcyE1 LYS 67 HG2 0.03 0.06 0.09 -0.04 1.46 1.61 2rcyE1 LYS 67 HG3 0.03 0.01 0.09 -0.04 1.46 1.56 2rcyE1 LYS 67 HD2 0.02 0.02 0.05 -0.04 1.69 1.75 2rcyE1 LYS 67 HD3 0.03 -0.01 0.07 -0.04 1.68 1.72 2rcyE1 LYS 67 HE2 0.02 -0.08 0.03 -0.04 2.99 2.93 2rcyE1 LYS 67 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 2rcyE1 PRO 68 HA 0.01 0.10 0.37 -0.51 4.44 4.41 2rcyE1 PRO 68 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2rcyE1 PRO 68 HB3 -0.00 0.13 0.12 -0.04 2.02 2.23 2rcyE1 PRO 68 HG2 0.04 0.12 0.17 -0.04 2.03 2.32 2rcyE1 PRO 68 HG3 0.05 -0.04 0.21 -0.04 2.03 2.21 2rcyE1 PRO 68 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 2rcyE1 PRO 68 HD3 0.04 0.14 0.32 -0.04 3.65 4.11 2rcyE1 ASP 69 H 0.02 0.08 -0.25 -0.55 8.40 7.70 2rcyE1 ASP 69 HA 0.00 0.17 0.48 -0.75 4.63 4.53 2rcyE1 ASP 69 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 2rcyE1 ASP 69 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 2rcyE1 ILE 70 H 0.02 0.27 -0.25 -0.55 8.25 7.75 2rcyE1 ILE 70 HA 0.02 0.21 0.93 -0.75 4.18 4.59 2rcyE1 ILE 70 HB 0.03 -0.00 0.12 -0.04 1.89 2.00 2rcyE1 ILE 70 HG12 0.03 -0.10 0.04 -0.04 1.49 1.42 2rcyE1 ILE 70 HG13 0.03 0.19 -0.14 -0.04 1.21 1.25 2rcyE1 ILE 70 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 2rcyE1 ILE 70 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 2rcyE1 ALA 71 H 0.01 0.23 -0.21 -0.55 8.40 7.89 2rcyE1 ALA 71 HA 0.02 0.02 0.33 -0.75 4.34 3.96 2rcyE1 ALA 71 HB3 0.00 0.08 -0.01 -0.04 1.41 1.44 2rcyE1 GLY 72 H -0.00 0.17 -0.33 -0.55 8.43 7.73 2rcyE1 GLY 72 HA2 -0.01 0.17 0.32 -0.51 4.01 3.98 2rcyE1 GLY 72 HA3 -0.01 0.07 0.21 -0.51 4.01 3.78 2rcyE1 SER 73 H 0.01 0.15 -0.19 -0.55 8.46 7.89 2rcyE1 SER 73 HA 0.01 0.12 0.50 -0.75 4.49 4.37 2rcyE1 SER 73 HB2 0.02 -0.00 0.04 -0.04 3.95 3.96 2rcyE1 SER 73 HB3 0.01 -0.01 0.07 -0.04 3.93 3.97 2rcyE1 VAL 74 H 0.02 0.35 -0.19 -0.55 8.24 7.88 2rcyE1 VAL 74 HA 0.03 0.03 0.46 -0.75 4.13 3.90 2rcyE1 VAL 74 HB 0.04 0.04 0.10 -0.04 2.12 2.25 2rcyE1 VAL 74 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 2rcyE1 VAL 74 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 2rcyE1 LEU 75 H 0.01 0.63 -0.11 -0.55 8.37 8.36 2rcyE1 LEU 75 HA 0.02 0.07 0.52 -0.75 4.35 4.20 2rcyE1 LEU 75 HB2 -0.00 0.10 0.08 -0.04 1.64 1.78 2rcyE1 LEU 75 HB3 -0.00 0.09 -0.01 -0.04 1.64 1.68 2rcyE1 LEU 75 HG 0.01 -0.10 0.01 -0.04 1.64 1.52 2rcyE1 LEU 75 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2rcyE1 LEU 75 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2rcyE1 ASN 76 H 0.01 0.22 -0.40 -0.55 8.53 7.81 2rcyE1 ASN 76 HA 0.00 0.12 0.53 -0.75 4.76 4.66 2rcyE1 ASN 76 HB2 0.00 0.18 0.15 -0.04 2.88 3.17 2rcyE1 ASN 76 HB3 0.01 0.04 0.13 -0.04 2.79 2.93 2rcyE1 ASN 76 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.92 2rcyE1 ASN 76 HD22 -0.01 0.09 0.02 -0.04 7.74 7.79 2rcyE1 ASN 77 H 0.03 0.30 -0.33 -0.55 8.53 7.98 2rcyE1 ASN 77 HA 0.05 0.04 0.50 -0.75 4.76 4.59 2rcyE1 ASN 77 HB2 0.02 0.17 0.11 -0.04 2.88 3.14 2rcyE1 ASN 77 HB3 0.02 -0.10 0.01 -0.04 2.79 2.69 2rcyE1 ASN 77 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 2rcyE1 ASN 77 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 2rcyE1 ILE 78 H 0.06 0.27 -0.37 -0.55 8.25 7.66 2rcyE1 ILE 78 HA 0.33 0.11 0.67 -0.75 4.18 4.54 2rcyE1 ILE 78 HB 0.08 0.04 0.04 -0.04 1.89 2.01 2rcyE1 ILE 78 HG12 0.03 0.06 0.06 -0.04 1.49 1.60 2rcyE1 ILE 78 HG13 0.04 0.23 -0.15 -0.04 1.21 1.29 2rcyE1 ILE 78 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.61 2rcyE1 ILE 78 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2rcyE1 LYS 79 H 0.05 0.21 -0.61 -0.55 8.42 7.51 2rcyE1 LYS 79 HA 0.00 0.11 0.36 -0.75 4.32 4.04 2rcyE1 LYS 79 HB2 -0.00 0.08 0.19 -0.04 1.87 2.10 2rcyE1 LYS 79 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 2rcyE1 LYS 79 HG2 -0.03 -0.08 -0.06 -0.04 1.46 1.25 2rcyE1 LYS 79 HG3 -0.02 0.14 0.13 -0.04 1.46 1.67 2rcyE1 LYS 79 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.68 2rcyE1 LYS 79 HD3 -0.03 -0.10 -0.01 -0.04 1.68 1.50 2rcyE1 LYS 79 HE2 -0.02 0.07 -0.37 -0.04 2.99 2.63 2rcyE1 LYS 79 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.79 2rcyE1 PRO 80 HA -0.16 0.11 0.59 -0.51 4.44 4.46 2rcyE1 PRO 80 HB2 -0.77 0.03 -0.06 -0.04 2.28 1.43 2rcyE1 PRO 80 HB3 -0.28 -0.04 0.09 -0.04 2.02 1.75 2rcyE1 PRO 80 HG2 -0.36 0.02 0.02 -0.04 2.03 1.67 2rcyE1 PRO 80 HG3 -0.17 -0.00 0.03 -0.04 2.03 1.84 2rcyE1 PRO 80 HD2 -0.20 0.16 -0.14 -0.04 3.68 3.46 2rcyE1 PRO 80 HD3 -0.07 0.15 0.02 -0.04 3.65 3.71 2rcyE1 TYR 81 H -0.04 0.31 -0.49 -0.55 8.29 7.52 2rcyE1 TYR 81 HA -0.03 0.07 0.60 -0.75 4.56 4.44 2rcyE1 TYR 81 HB2 -0.03 0.11 0.08 -0.04 3.06 3.19 2rcyE1 TYR 81 HB3 -0.04 0.09 0.22 -0.04 2.98 3.21 2rcyE1 TYR 81 HD2 -0.04 -0.00 0.03 -0.04 7.15 7.10 2rcyE1 TYR 81 HE2 -0.04 0.06 0.02 -0.04 6.85 6.85 2rcyE1 LEU 82 H 0.01 0.25 -0.47 -0.55 8.37 7.61 2rcyE1 LEU 82 HA 0.04 0.18 0.68 -0.75 4.35 4.49 2rcyE1 SER 83 H 0.00 0.18 -0.40 -0.55 8.46 7.70 2rcyE1 SER 83 HA -0.01 -0.00 0.42 -0.75 4.49 4.14 2rcyE1 SER 83 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.85 2rcyE1 SER 83 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 2rcyE1 SER 84 H -0.00 0.15 0.26 -0.55 8.46 8.33 2rcyE1 SER 84 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2rcyE1 SER 84 HB2 -0.00 0.11 -0.16 -0.04 3.95 3.86 2rcyE1 SER 84 HB3 -0.00 -0.03 0.22 -0.04 3.93 4.08 2rcyE1 LYS 85 H 0.00 0.35 -0.57 -0.55 8.42 7.64 2rcyE1 LYS 85 HA -0.01 0.16 0.74 -0.75 4.32 4.45 2rcyE1 LEU 86 H -0.03 0.25 0.02 -0.55 8.37 8.06 2rcyE1 LEU 86 HA -0.00 0.09 0.63 -0.75 4.35 4.32 2rcyE1 LEU 86 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.58 2rcyE1 LEU 86 HB3 -0.06 0.06 0.17 -0.04 1.64 1.77 2rcyE1 LEU 86 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 2rcyE1 LEU 86 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.81 2rcyE1 LEU 86 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2rcyE1 LEU 87 H 0.01 0.25 0.19 -0.55 8.37 8.27 2rcyE1 LEU 87 HA -0.02 0.19 0.84 -0.75 4.35 4.60 2rcyE1 LEU 87 HB2 0.00 0.07 0.02 -0.04 1.64 1.70 2rcyE1 LEU 87 HB3 0.01 -0.04 0.18 -0.04 1.64 1.75 2rcyE1 LEU 87 HG 0.02 -0.06 -0.33 -0.04 1.64 1.22 2rcyE1 LEU 87 HD13 -0.00 0.03 -0.09 -0.04 0.93 0.83 2rcyE1 LEU 87 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2rcyE1 ILE 88 H -0.01 0.90 0.41 -0.55 8.25 9.01 2rcyE1 ILE 88 HA 0.09 0.28 1.10 -0.75 4.18 4.89 2rcyE1 ILE 88 HB 0.11 -0.05 0.01 -0.04 1.89 1.93 2rcyE1 ILE 88 HG12 0.04 0.02 -0.13 -0.04 1.49 1.38 2rcyE1 ILE 88 HG13 0.03 -0.09 0.08 -0.04 1.21 1.19 2rcyE1 ILE 88 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 2rcyE1 ILE 88 HD13 0.23 -0.01 -0.27 -0.04 0.88 0.79 2rcyE1 SER 89 H 0.17 0.63 0.44 -0.55 8.46 9.16 2rcyE1 SER 89 HA 0.10 0.06 1.14 -0.75 4.49 5.04 2rcyE1 SER 89 HB2 0.04 0.04 -0.00 -0.04 3.95 3.99 2rcyE1 SER 89 HB3 0.12 0.01 0.16 -0.04 3.93 4.18 2rcyE1 ILE 90 H 0.15 0.39 0.27 -0.55 8.25 8.52 2rcyE1 ILE 90 HA 0.24 0.61 1.04 -0.75 4.18 5.31 2rcyE1 ILE 90 HB 0.14 -0.01 0.23 -0.04 1.89 2.20 2rcyE1 ILE 90 HG12 0.16 0.01 -0.13 -0.04 1.49 1.49 2rcyE1 ILE 90 HG13 0.14 0.02 -0.11 -0.04 1.21 1.22 2rcyE1 ILE 90 HG23 0.16 -0.00 -0.20 -0.04 0.93 0.84 2rcyE1 ILE 90 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.92 2rcyE1 CYS 91 H 0.17 0.01 0.05 -0.55 8.50 8.18 2rcyE1 CYS 91 HA 0.12 0.02 0.45 -0.75 4.58 4.42 2rcyE1 CYS 91 HB2 -0.01 0.02 0.07 -0.04 2.97 3.01 2rcyE1 CYS 91 HB3 0.03 -0.04 0.02 -0.04 2.97 2.94 2rcyE1 GLY 92 H 0.12 0.06 0.22 -0.55 8.43 8.29 2rcyE1 GLY 92 HA2 0.31 0.10 0.53 -0.51 4.01 4.45 2rcyE1 GLY 92 HA3 0.14 -0.01 0.35 -0.51 4.01 3.98 2rcyE1 GLY 93 H 0.43 0.15 0.10 -0.55 8.43 8.56 2rcyE1 GLY 93 HA2 0.16 0.19 0.50 -0.51 4.01 4.35 2rcyE1 GLY 93 HA3 0.06 0.13 0.61 -0.51 4.01 4.30 2rcyE1 LEU 94 H -0.11 0.21 -0.75 -0.55 8.37 7.17 2rcyE1 LEU 94 HA -0.28 0.02 0.35 -0.75 4.35 3.68 2rcyE1 LEU 94 HB2 -0.29 -0.00 0.02 -0.04 1.64 1.33 2rcyE1 LEU 94 HB3 -0.27 0.03 -0.08 -0.04 1.64 1.27 2rcyE1 LEU 94 HG -0.08 0.07 -0.03 -0.04 1.64 1.55 2rcyE1 LEU 94 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2rcyE1 LEU 94 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.71 2rcyE1 ASN 95 H -0.42 0.25 0.36 -0.55 8.53 8.17 2rcyE1 ASN 95 HA -1.65 0.17 0.46 -0.75 4.76 2.98 2rcyE1 ASN 95 HB2 -0.05 -0.23 0.19 -0.04 2.88 2.75 2rcyE1 ASN 95 HB3 -0.11 0.18 0.15 -0.04 2.79 2.97 2rcyE1 ASN 95 HD21 -0.05 0.39 0.16 -0.04 7.03 7.50 2rcyE1 ASN 95 HD22 -0.02 0.09 0.15 -0.04 7.74 7.91 2rcyE1 ILE 96 H -0.02 0.16 0.14 -0.55 8.25 7.98 2rcyE1 ILE 96 HA -0.07 0.17 0.34 -0.75 4.18 3.86 2rcyE1 ILE 96 HB 0.06 -0.06 0.12 -0.04 1.89 1.97 2rcyE1 ILE 96 HG12 0.12 0.10 -0.07 -0.04 1.49 1.60 2rcyE1 ILE 96 HG13 0.23 0.01 0.02 -0.04 1.21 1.43 2rcyE1 ILE 96 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 2rcyE1 ILE 96 HD13 0.15 -0.00 -0.30 -0.04 0.88 0.69 2rcyE1 GLY 97 H -0.04 0.09 -0.09 -0.55 8.43 7.85 2rcyE1 GLY 97 HA2 -0.03 0.05 0.41 -0.51 4.01 3.93 2rcyE1 GLY 97 HA3 -0.03 0.07 0.26 -0.51 4.01 3.80 2rcyE1 LYS 98 H -0.13 0.07 -0.36 -0.55 8.42 7.45 2rcyE1 LYS 98 HA -0.07 0.08 0.52 -0.75 4.32 4.09 2rcyE1 LEU 99 H -0.15 0.34 -0.26 -0.55 8.37 7.75 2rcyE1 LEU 99 HA -0.09 0.09 0.52 -0.75 4.35 4.11 2rcyE1 LEU 99 HB2 -0.11 -0.04 0.06 -0.04 1.64 1.51 2rcyE1 LEU 99 HB3 -0.07 0.02 -0.07 -0.04 1.64 1.47 2rcyE1 LEU 99 HG -0.32 0.09 -0.26 -0.04 1.64 1.11 2rcyE1 LEU 99 HD13 -0.27 -0.03 -0.19 -0.04 0.93 0.39 2rcyE1 LEU 99 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 2rcyE1 GLU 100 H -0.05 0.69 0.03 -0.55 8.60 8.72 2rcyE1 GLU 100 HA -0.02 0.17 0.24 -0.75 4.29 3.93 2rcyE1 GLU 100 HB2 -0.02 0.03 0.07 -0.04 2.09 2.12 2rcyE1 GLU 100 HB3 -0.01 -0.13 -0.08 -0.04 1.99 1.73 2rcyE1 GLU 100 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 2rcyE1 GLU 100 HG3 -0.01 0.10 0.02 -0.04 2.34 2.41 2rcyE1 GLU 101 H -0.04 0.20 -0.65 -0.55 8.60 7.57 2rcyE1 GLU 101 HA -0.02 0.01 0.42 -0.75 4.29 3.94 2rcyE1 GLU 101 HB2 -0.03 0.06 0.08 -0.04 2.09 2.16 2rcyE1 GLU 101 HB3 -0.04 0.19 0.07 -0.04 1.99 2.17 2rcyE1 GLU 101 HG2 -0.02 0.00 0.06 -0.04 2.34 2.35 2rcyE1 GLU 101 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 2rcyE1 VAL 103 HA -0.01 -0.08 0.25 -0.75 4.13 3.54 2rcyE1 VAL 103 HB -0.00 0.00 0.04 -0.04 2.12 2.12 2rcyE1 VAL 103 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2rcyE1 VAL 103 HG23 -0.01 0.08 -0.09 -0.04 0.95 0.89 2rcyE1 GLY 104 H -0.02 0.31 -0.34 -0.55 8.43 7.84 2rcyE1 GLY 104 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 2rcyE1 GLY 104 HA3 -0.01 0.10 0.72 -0.51 4.01 4.31 2rcyE1 SER 105 H -0.01 0.04 0.08 -0.55 8.46 8.03 2rcyE1 SER 105 HA -0.00 0.13 0.36 -0.75 4.49 4.22 2rcyE1 SER 105 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2rcyE1 SER 105 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2rcyE1 ILE 109 HA 0.04 0.18 0.36 -0.75 4.18 4.00 2rcyE1 ILE 109 HB 0.04 -0.21 0.10 -0.04 1.89 1.77 2rcyE1 ILE 109 HG12 0.01 0.10 -0.06 -0.04 1.49 1.49 2rcyE1 ILE 109 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.14 2rcyE1 ILE 109 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.73 2rcyE1 ILE 109 HD13 0.00 0.03 -0.21 -0.04 0.88 0.66 2rcyE1 VAL 110 H 0.09 0.79 0.36 -0.55 8.24 8.93 2rcyE1 VAL 110 HA 0.18 0.10 1.04 -0.75 4.13 4.69 2rcyE1 VAL 110 HB 0.11 -0.04 -0.07 -0.04 2.12 2.08 2rcyE1 VAL 110 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 2rcyE1 VAL 110 HG23 0.18 -0.01 -0.21 -0.04 0.95 0.87 2rcyE1 TRP 111 H 0.33 0.62 0.34 -0.55 7.97 8.71 2rcyE1 TRP 111 HA 0.04 0.21 1.08 -0.75 4.62 5.19 2rcyE1 TRP 111 HB2 0.03 -0.04 0.00 -0.04 3.23 3.19 2rcyE1 TRP 111 HB3 0.04 -0.12 0.23 -0.04 3.23 3.34 2rcyE1 TRP 111 HD1 0.03 0.33 0.01 -0.04 7.22 7.55 2rcyE1 TRP 111 HE1 0.02 0.31 -0.20 -0.04 10.20 10.30 2rcyE1 TRP 111 HE3 0.02 -0.15 0.03 -0.04 7.59 7.45 2rcyE1 TRP 111 HZ2 0.01 -0.22 -0.13 -0.04 7.44 7.05 2rcyE1 TRP 111 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 2rcyE1 TRP 111 HH2 0.01 0.05 -0.10 -0.04 7.19 7.11 2rcyE1 VAL 112 H 0.21 0.64 0.23 -0.55 8.24 8.77 2rcyE1 VAL 112 HA -0.10 0.27 0.88 -0.75 4.13 4.43 2rcyE1 VAL 112 HB -0.10 0.02 -0.07 -0.04 2.12 1.94 2rcyE1 VAL 112 HG13 -0.73 0.00 -0.12 -0.04 0.97 0.08 2rcyE1 VAL 112 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.57 2rcyE1 PRO 114 HA -0.17 0.04 0.26 -0.51 4.44 4.05 2rcyE1 PRO 114 HB2 0.14 -0.03 -0.03 -0.04 2.28 2.31 2rcyE1 PRO 114 HB3 0.41 -0.01 -0.08 -0.04 2.02 2.29 2rcyE1 PRO 114 HG2 0.10 -0.05 -0.07 -0.04 2.03 1.97 2rcyE1 PRO 114 HG3 0.16 0.00 -0.14 -0.04 2.03 2.01 2rcyE1 PRO 114 HD2 0.04 0.00 0.38 -0.04 3.68 4.06 2rcyE1 PRO 114 HD3 0.04 0.27 3.13 -0.04 3.65 7.05 2rcyE1 ASN 115 H -0.31 0.17 0.18 -0.55 8.53 8.02 2rcyE1 ASN 115 HA -0.07 0.16 0.49 -0.75 4.76 4.59 2rcyE1 ASN 115 HB2 -0.12 -0.09 0.26 -0.04 2.88 2.89 2rcyE1 ASN 115 HB3 -0.14 0.26 0.21 -0.04 2.79 3.07 2rcyE1 ASN 115 HD21 -0.17 -0.06 0.08 -0.04 7.03 6.84 2rcyE1 ASN 115 HD22 -0.15 0.30 0.15 -0.04 7.74 8.00 2rcyE1 THR 116 H -0.02 0.20 0.17 -0.55 8.28 8.08 2rcyE1 THR 116 HA 0.02 0.06 0.26 -0.75 4.39 3.98 2rcyE1 THR 116 HB 0.05 0.00 0.08 -0.04 4.32 4.41 2rcyE1 THR 116 HG23 0.03 0.02 0.07 -0.04 1.22 1.30 2rcyE1 PRO 117 HA 0.04 0.03 0.42 -0.51 4.44 4.41 2rcyE1 PRO 117 HB2 -0.06 0.17 -0.21 -0.04 2.28 2.13 2rcyE1 PRO 117 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 2rcyE1 PRO 117 HG2 -0.09 0.09 0.03 -0.04 2.03 2.03 2rcyE1 PRO 117 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 2rcyE1 PRO 117 HD2 -0.08 0.06 -0.24 -0.04 3.68 3.37 2rcyE1 PRO 117 HD3 -0.01 0.02 0.10 -0.04 3.65 3.73 2rcyE1 CYS 118 H -0.00 0.37 -0.58 -0.55 8.50 7.74 2rcyE1 CYS 118 HA 0.10 0.07 0.61 -0.75 4.58 4.61 2rcyE1 CYS 118 HB2 0.39 0.11 0.08 -0.04 2.97 3.50 2rcyE1 CYS 118 HB3 0.10 -0.09 0.09 -0.04 2.97 3.02 2rcyE1 LEU 119 H 0.06 0.51 -0.06 -0.55 8.37 8.33 2rcyE1 LEU 119 HA 0.07 0.15 0.52 -0.75 4.35 4.34 2rcyE1 LEU 119 HB2 0.05 -0.05 0.21 -0.04 1.64 1.82 2rcyE1 LEU 119 HB3 0.04 -0.04 0.10 -0.04 1.64 1.71 2rcyE1 LEU 119 HG 0.02 0.03 -0.19 -0.04 1.64 1.46 2rcyE1 LEU 119 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 2rcyE1 LEU 119 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2rcyE1 VAL 120 H 0.04 0.16 -0.34 -0.55 8.24 7.55 2rcyE1 VAL 120 HA 0.03 0.21 0.79 -0.75 4.13 4.40 2rcyE1 VAL 120 HB 0.03 0.01 0.15 -0.04 2.12 2.26 2rcyE1 VAL 120 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 2rcyE1 VAL 120 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.91 2rcyE1 GLY 121 H 0.07 0.40 -0.59 -0.55 8.43 7.77 2rcyE1 GLY 121 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 2rcyE1 GLY 121 HA3 0.06 0.06 0.34 -0.51 4.01 3.96 2rcyE1 GLU 122 H 0.05 0.37 -0.15 -0.55 8.60 8.32 2rcyE1 GLU 122 HA 0.04 0.18 0.73 -0.75 4.29 4.48 2rcyE1 GLU 122 HB2 0.03 0.08 -0.22 -0.04 2.09 1.93 2rcyE1 GLU 122 HB3 0.01 -0.10 0.07 -0.04 1.99 1.93 2rcyE1 GLU 122 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.21 2rcyE1 GLU 122 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2rcyE1 GLY 123 H 0.08 0.61 -0.00 -0.55 8.43 8.57 2rcyE1 GLY 123 HA2 -0.19 -0.05 0.28 -0.51 4.01 3.54 2rcyE1 GLY 123 HA3 -0.31 0.06 0.23 -0.51 4.01 3.48 2rcyE1 SER 124 H -0.47 0.13 0.13 -0.55 8.46 7.71 2rcyE1 SER 124 HA -0.15 0.26 0.92 -0.75 4.49 4.77 2rcyE1 SER 124 HB2 -0.10 0.04 -0.03 -0.04 3.95 3.82 2rcyE1 SER 124 HB3 -0.18 -0.00 0.10 -0.04 3.93 3.81 2rcyE1 PHE 125 H 0.09 0.77 0.32 -0.55 8.34 8.97 2rcyE1 PHE 125 HA -0.10 0.16 0.98 -0.75 4.62 4.91 2rcyE1 PHE 125 HB2 -0.08 -0.08 -0.07 -0.04 3.15 2.88 2rcyE1 PHE 125 HB3 -0.30 0.02 -0.05 -0.04 3.06 2.69 2rcyE1 PHE 125 HD2 -0.13 0.07 -0.37 -0.04 7.28 6.80 2rcyE1 PHE 125 HE2 0.12 0.05 -0.28 -0.04 7.38 7.23 2rcyE1 PHE 125 HZ 0.16 0.08 -0.15 -0.04 7.32 7.38 2rcyE1 ILE 126 H -0.02 0.28 0.22 -0.55 8.25 8.18 2rcyE1 ILE 126 HA 0.08 0.26 0.79 -0.75 4.18 4.55 2rcyE1 ILE 126 HB -0.11 0.00 0.01 -0.04 1.89 1.75 2rcyE1 ILE 126 HG12 -0.21 0.05 -0.02 -0.04 1.49 1.27 2rcyE1 ILE 126 HG13 -0.18 -0.06 -0.16 -0.04 1.21 0.76 2rcyE1 ILE 126 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2rcyE1 ILE 126 HD13 -0.10 -0.01 -0.22 -0.04 0.88 0.50 2rcyE1 TYR 127 H -0.07 0.50 0.38 -0.55 8.29 8.55 2rcyE1 TYR 127 HA -0.19 0.38 0.93 -0.75 4.56 4.93 2rcyE1 TYR 127 HB2 -0.05 0.08 -0.08 -0.04 3.06 2.97 2rcyE1 TYR 127 HB3 -0.13 -0.04 -0.30 -0.04 2.98 2.47 2rcyE1 TYR 127 HD2 -0.00 0.03 -0.35 -0.04 7.15 6.79 2rcyE1 TYR 127 HE2 0.02 -0.02 -0.25 -0.04 6.85 6.56 2rcyE1 CYS 128 H 0.09 0.58 0.37 -0.55 8.50 8.99 2rcyE1 CYS 128 HA -0.12 0.13 0.67 -0.75 4.58 4.51 2rcyE1 CYS 128 HB2 0.05 -0.07 0.15 -0.04 2.97 3.06 2rcyE1 CYS 128 HB3 -0.04 0.15 -0.10 -0.04 2.97 2.93 2rcyE1 SER 129 H 0.07 0.21 0.24 -0.55 8.46 8.43 2rcyE1 SER 129 HA 0.16 0.22 1.14 -0.75 4.49 5.26 2rcyE1 SER 129 HB2 0.12 0.08 0.10 -0.04 3.95 4.22 2rcyE1 SER 129 HB3 0.23 -0.03 -0.10 -0.04 3.93 3.99 2rcyE1 ASN 130 H 0.09 0.59 0.31 -0.55 8.53 8.98 2rcyE1 ASN 130 HA 0.05 0.09 0.72 -0.75 4.76 4.87 2rcyE1 ASN 130 HB2 0.03 -0.17 0.27 -0.04 2.88 2.97 2rcyE1 ASN 130 HB3 0.05 0.05 0.18 -0.04 2.79 3.03 2rcyE1 ASN 130 HD21 0.02 0.18 0.22 -0.04 7.03 7.41 2rcyE1 ASN 130 HD22 0.02 -0.07 0.22 -0.04 7.74 7.87 2rcyE1 LYS 131 H 0.03 0.11 0.19 -0.55 8.42 8.20 2rcyE1 LYS 131 HA 0.03 0.15 0.49 -0.75 4.32 4.23 2rcyE1 LYS 131 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 2rcyE1 LYS 131 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 2rcyE1 ASN 132 H 0.03 0.04 -0.15 -0.55 8.53 7.91 2rcyE1 ASN 132 HA 0.02 0.09 0.40 -0.75 4.76 4.52 2rcyE1 ASN 132 HB2 0.02 0.08 -0.20 -0.04 2.88 2.75 2rcyE1 ASN 132 HB3 0.02 0.06 -0.02 -0.04 2.79 2.80 2rcyE1 ASN 132 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2rcyE1 ASN 132 HD22 0.01 0.10 -0.41 -0.04 7.74 7.40 2rcyE1 VAL 133 H 0.05 0.16 -0.51 -0.55 8.24 7.39 2rcyE1 VAL 133 HA 0.04 0.08 0.76 -0.75 4.13 4.26 2rcyE1 VAL 133 HB 0.08 0.04 0.04 -0.04 2.12 2.24 2rcyE1 VAL 133 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 2rcyE1 VAL 133 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 2rcyE1 ASN 134 H 0.04 0.11 0.12 -0.55 8.53 8.25 2rcyE1 ASN 134 HA 0.04 0.29 0.75 -0.75 4.76 5.09 2rcyE1 ASN 134 HB2 0.03 -0.16 0.20 -0.04 2.88 2.91 2rcyE1 ASN 134 HB3 0.03 0.16 0.03 -0.04 2.79 2.97 2rcyE1 ASN 134 HD21 0.03 0.07 0.03 -0.04 7.03 7.12 2rcyE1 ASN 134 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 2rcyE1 SER 135 H 0.04 0.21 0.15 -0.55 8.46 8.31 2rcyE1 SER 135 HA 0.05 0.13 0.39 -0.75 4.49 4.31 2rcyE1 SER 135 HB2 0.03 0.05 0.08 -0.04 3.95 4.06 2rcyE1 SER 135 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 2rcyE1 THR 136 H 0.04 0.07 -0.20 -0.55 8.28 7.65 2rcyE1 THR 136 HA 0.02 0.16 0.60 -0.75 4.39 4.42 2rcyE1 THR 136 HB 0.05 0.09 0.05 -0.04 4.32 4.47 2rcyE1 THR 136 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 2rcyE1 ASP 137 H 0.06 0.07 -0.17 -0.55 8.40 7.81 2rcyE1 ASP 137 HA 0.11 0.18 0.59 -0.75 4.63 4.76 2rcyE1 ASP 137 HB2 0.06 0.04 0.06 -0.04 2.71 2.82 2rcyE1 ASP 137 HB3 0.04 0.08 -0.03 -0.04 2.70 2.76 2rcyE1 LYS 138 H 0.07 0.31 -0.23 -0.55 8.42 8.02 2rcyE1 LYS 138 HA 0.02 0.08 0.40 -0.75 4.32 4.07 2rcyE1 LYS 138 HB2 0.08 0.00 0.07 -0.04 1.87 1.99 2rcyE1 LYS 138 HB3 0.14 -0.01 -0.07 -0.04 1.79 1.81 2rcyE1 LYS 138 HG2 0.26 -0.02 -0.10 -0.04 1.46 1.56 2rcyE1 LYS 138 HG3 0.12 0.19 -0.15 -0.04 1.46 1.57 2rcyE1 LYS 138 HD2 0.09 -0.08 -0.15 -0.04 1.69 1.51 2rcyE1 LYS 138 HD3 0.16 -0.02 -0.08 -0.04 1.68 1.69 2rcyE1 LYS 138 HE2 0.14 -0.02 -0.10 -0.04 2.99 2.97 2rcyE1 LYS 138 HE3 0.09 0.15 -0.20 -0.04 2.99 2.98 2rcyE1 LYS 139 H 0.03 0.29 -0.36 -0.55 8.42 7.83 2rcyE1 LYS 139 HA -0.02 0.04 0.45 -0.75 4.32 4.04 2rcyE1 TYR 140 H 0.10 0.32 -0.28 -0.55 8.29 7.88 2rcyE1 TYR 140 HA -0.06 0.06 0.53 -0.75 4.56 4.33 2rcyE1 TYR 140 HB2 -0.04 0.05 0.16 -0.04 3.06 3.19 2rcyE1 TYR 140 HB3 -0.07 0.06 -0.07 -0.04 2.98 2.86 2rcyE1 TYR 140 HD2 -0.05 0.00 0.04 -0.04 7.15 7.10 2rcyE1 TYR 140 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.77 2rcyE1 VAL 141 H 0.02 0.33 -0.36 -0.55 8.24 7.68 2rcyE1 VAL 141 HA -0.03 0.08 0.39 -0.75 4.13 3.81 2rcyE1 ASN 142 H -0.05 0.58 -0.17 -0.55 8.53 8.34 2rcyE1 ASN 142 HA -0.01 0.01 0.38 -0.75 4.76 4.38 2rcyE1 ASN 142 HB2 -0.01 0.10 0.13 -0.04 2.88 3.05 2rcyE1 ASN 142 HB3 -0.00 -0.01 -0.05 -0.04 2.79 2.68 2rcyE1 ASN 142 HD21 0.11 -0.06 -0.05 -0.04 7.03 6.99 2rcyE1 ASN 142 HD22 0.04 0.00 -0.03 -0.04 7.74 7.72 2rcyE1 ASP 143 H -0.06 0.36 -0.34 -0.55 8.40 7.82 2rcyE1 ASP 143 HA -0.06 0.05 0.42 -0.75 4.63 4.29 2rcyE1 ASP 143 HB2 -0.09 0.06 0.11 -0.04 2.71 2.75 2rcyE1 ASP 143 HB3 -0.08 0.01 -0.03 -0.04 2.70 2.56 2rcyE1 ILE 144 H -0.14 0.46 -0.19 -0.55 8.25 7.82 2rcyE1 ILE 144 HA -0.20 0.08 0.36 -0.75 4.18 3.67 2rcyE1 ILE 144 HB -0.58 0.06 0.08 -0.04 1.89 1.41 2rcyE1 ILE 144 HG12 -0.15 -0.01 -0.02 -0.04 1.49 1.27 2rcyE1 ILE 144 HG13 -0.04 -0.00 0.05 -0.04 1.21 1.17 2rcyE1 ILE 144 HG23 -0.84 -0.01 -0.20 -0.04 0.93 -0.17 2rcyE1 ILE 144 HD13 -0.18 -0.01 -0.08 -0.04 0.88 0.57 2rcyE1 PHE 145 H -0.21 0.27 -0.40 -0.55 8.34 7.46 2rcyE1 PHE 145 HA -0.45 0.17 0.50 -0.75 4.62 4.07 2rcyE1 PHE 145 HB2 -0.46 0.07 -0.11 -0.04 3.15 2.60 2rcyE1 PHE 145 HB3 -1.63 -0.07 -0.21 -0.04 3.06 1.11 2rcyE1 PHE 145 HD2 -0.63 0.17 -0.11 -0.04 7.28 6.67 2rcyE1 PHE 145 HE2 -0.10 -0.02 -0.15 -0.04 7.38 7.07 2rcyE1 PHE 145 HZ -0.08 0.00 -0.17 -0.04 7.32 7.04 2rcyE1 ASN 146 H -0.04 0.42 -0.18 -0.55 8.53 8.18 2rcyE1 ASN 146 HA 0.07 0.23 0.52 -0.75 4.76 4.82 2rcyE1 ASN 146 HB2 -0.01 0.22 0.17 -0.04 2.88 3.21 2rcyE1 ASN 146 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 2rcyE1 ASN 146 HD21 -0.00 -0.08 0.05 -0.04 7.03 6.96 2rcyE1 ASN 146 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2rcyE1 SER 147 H -0.04 0.19 -0.57 -0.55 8.46 7.50 2rcyE1 SER 147 HA 0.01 0.06 0.59 -0.75 4.49 4.40 2rcyE1 SER 147 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2rcyE1 SER 147 HB3 -0.03 0.08 0.07 -0.04 3.93 4.00 2rcyE1 CYS 148 H 0.06 0.16 -0.45 -0.55 8.50 7.72 2rcyE1 CYS 148 HA 0.10 0.24 0.81 -0.75 4.58 4.97 2rcyE1 CYS 148 HB2 0.16 0.03 0.20 -0.04 2.97 3.32 2rcyE1 CYS 148 HB3 0.08 0.19 -0.23 -0.04 2.97 2.97 2rcyE1 GLY 149 H 0.15 0.30 -0.29 -0.55 8.43 8.05 2rcyE1 GLY 149 HA2 0.14 0.05 0.14 -0.51 4.01 3.83 2rcyE1 GLY 149 HA3 0.38 0.00 0.59 -0.51 4.01 4.47 2rcyE1 ILE 150 H 0.20 0.57 0.18 -0.55 8.25 8.64 2rcyE1 ILE 150 HA 0.08 0.15 0.90 -0.75 4.18 4.56 2rcyE1 ILE 150 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 2rcyE1 ILE 150 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 2rcyE1 ILE 150 HG13 0.06 0.02 -0.43 -0.04 1.21 0.82 2rcyE1 ILE 150 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2rcyE1 ILE 150 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.82 2rcyE1 ILE 151 H 0.00 0.22 0.09 -0.55 8.25 8.01 2rcyE1 ILE 151 HA 0.19 0.27 0.97 -0.75 4.18 4.86 2rcyE1 ILE 151 HB 0.05 0.01 -0.29 -0.04 1.89 1.62 2rcyE1 ILE 151 HG12 0.31 -0.05 -0.40 -0.04 1.49 1.31 2rcyE1 ILE 151 HG13 0.19 -0.03 -0.28 -0.04 1.21 1.05 2rcyE1 ILE 151 HG23 0.04 0.01 -0.08 -0.04 0.93 0.85 2rcyE1 ILE 151 HD13 -0.26 0.02 -0.27 -0.04 0.88 0.32 2rcyE1 HIS 152 H 0.18 0.54 0.21 -0.55 8.41 8.79 2rcyE1 HIS 152 HA 0.06 0.14 0.88 -0.75 4.63 4.95 2rcyE1 HIS 152 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.31 2rcyE1 HIS 152 HB3 -0.03 0.01 -0.03 -0.04 3.20 3.11 2rcyE1 HIS 152 HD2 0.02 0.07 -0.15 -0.04 6.97 6.87 2rcyE1 HIS 152 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2rcyE1 GLU 153 H 0.01 0.17 0.12 -0.55 8.60 8.35 2rcyE1 GLU 153 HA -0.76 0.25 0.97 -0.75 4.29 3.99 2rcyE1 GLU 153 HB2 -0.49 -0.00 0.04 -0.04 2.09 1.60 2rcyE1 GLU 153 HB3 -0.14 -0.05 0.16 -0.04 1.99 1.93 2rcyE1 GLU 153 HG2 -0.20 -0.06 -0.18 -0.04 2.34 1.86 2rcyE1 GLU 153 HG3 -0.56 0.17 0.05 -0.04 2.34 1.96 2rcyE1 ILE 154 H -0.28 0.64 0.32 -0.55 8.25 8.38 2rcyE1 ILE 154 HA -0.09 0.15 0.91 -0.75 4.18 4.40 2rcyE1 ILE 154 HB -0.08 -0.12 0.14 -0.04 1.89 1.79 2rcyE1 ILE 154 HG12 -0.14 -0.02 -0.05 -0.04 1.49 1.24 2rcyE1 ILE 154 HG13 -0.14 0.09 -0.28 -0.04 1.21 0.84 2rcyE1 ILE 154 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 2rcyE1 ILE 154 HD13 -0.13 -0.04 -0.06 -0.04 0.88 0.61 2rcyE1 LYS 155 H -0.06 0.09 0.16 -0.55 8.42 8.06 2rcyE1 LYS 155 HA -0.03 0.13 0.62 -0.75 4.32 4.29 2rcyE1 LYS 155 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 2rcyE1 LYS 155 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 2rcyE1 LYS 155 HG2 -0.02 0.05 0.08 -0.04 1.46 1.53 2rcyE1 LYS 155 HG3 -0.03 0.03 0.09 -0.04 1.46 1.50 2rcyE1 LYS 155 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 2rcyE1 LYS 155 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 2rcyE1 LYS 155 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 2rcyE1 LYS 155 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 2rcyE1 GLU 156 H 0.02 0.15 0.21 -0.55 8.60 8.44 2rcyE1 GLU 156 HA 0.07 0.17 0.40 -0.75 4.29 4.18 2rcyE1 GLU 156 HB2 0.09 0.04 0.18 -0.04 2.09 2.36 2rcyE1 GLU 156 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 2rcyE1 GLU 156 HG2 0.27 0.08 0.02 -0.04 2.34 2.67 2rcyE1 GLU 156 HG3 0.31 0.04 0.09 -0.04 2.34 2.74 2rcyE1 LYS 157 H 0.03 0.01 -0.11 -0.55 8.42 7.80 2rcyE1 LYS 157 HA 0.06 0.15 0.46 -0.75 4.32 4.23 2rcyE1 LYS 157 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 2rcyE1 LYS 157 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 2rcyE1 LYS 157 HG2 0.01 -0.13 0.02 -0.04 1.46 1.32 2rcyE1 LYS 157 HG3 -0.00 0.04 -0.15 -0.04 1.46 1.31 2rcyE1 LYS 157 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2rcyE1 LYS 157 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2rcyE1 LYS 157 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 2rcyE1 LYS 157 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2rcyE1 ASP 158 H -0.01 0.13 -0.58 -0.55 8.40 7.39 2rcyE1 ASP 158 HA -0.02 0.11 0.44 -0.75 4.63 4.40 2rcyE1 ASP 158 HB2 -0.05 0.14 0.10 -0.04 2.71 2.86 2rcyE1 ASP 158 HB3 -0.06 -0.02 0.10 -0.04 2.70 2.68 2rcyE1 ASP 160 HA 0.06 -0.03 0.32 -0.75 4.63 4.23 2rcyE1 ASP 160 HB2 0.04 -0.01 0.01 -0.04 2.71 2.71 2rcyE1 ASP 160 HB3 0.06 0.09 0.02 -0.04 2.70 2.83 2rcyE1 ILE 161 H -0.02 0.27 -0.49 -0.55 8.25 7.46 2rcyE1 ILE 161 HA -0.01 0.07 0.66 -0.75 4.18 4.14 2rcyE1 ILE 161 HB -0.02 0.01 0.04 -0.04 1.89 1.89 2rcyE1 ILE 161 HG12 -0.03 0.00 -0.05 -0.04 1.49 1.37 2rcyE1 ILE 161 HG13 -0.03 -0.01 -0.21 -0.04 1.21 0.91 2rcyE1 ILE 161 HG23 -0.03 0.03 0.01 -0.04 0.93 0.89 2rcyE1 ILE 161 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 2rcyE1 ALA 162 H -0.07 0.61 0.34 -0.55 8.40 8.74 2rcyE1 ALA 162 HA -0.07 0.03 0.49 -0.75 4.34 4.05 2rcyE1 ALA 162 HB3 -0.11 0.03 0.03 -0.04 1.41 1.32 2rcyE1 THR 163 H -0.10 0.23 -0.28 -0.55 8.28 7.58 2rcyE1 THR 163 HA -0.09 0.04 0.45 -0.75 4.39 4.04 2rcyE1 THR 163 HB -0.01 0.18 0.05 -0.04 4.32 4.50 2rcyE1 THR 163 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 2rcyE1 ALA 164 H -0.01 0.36 -0.34 -0.55 8.40 7.87 2rcyE1 ALA 164 HA 0.05 -0.00 0.36 -0.75 4.34 3.99 2rcyE1 ALA 164 HB3 0.03 0.06 0.14 -0.04 1.41 1.60 2rcyE1 ILE 165 H -0.01 0.35 -0.28 -0.55 8.25 7.75 2rcyE1 ILE 165 HA 0.08 0.09 0.69 -0.75 4.18 4.29 2rcyE1 ILE 165 HB -0.04 0.03 0.16 -0.04 1.89 2.01 2rcyE1 ILE 165 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.38 2rcyE1 ILE 165 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.17 2rcyE1 ILE 165 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2rcyE1 ILE 165 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 2rcyE1 SER 166 H -0.06 0.84 0.17 -0.55 8.46 8.87 2rcyE1 SER 166 HA -0.09 0.06 0.42 -0.75 4.49 4.13 2rcyE1 SER 166 HB2 -0.07 -0.07 0.01 -0.04 3.95 3.78 2rcyE1 SER 166 HB3 -0.09 0.07 0.03 -0.04 3.93 3.90 2rcyE1 GLY 167 H -0.09 0.19 0.15 -0.55 8.43 8.14 2rcyE1 GLY 167 HA2 -0.10 0.21 0.60 -0.51 4.01 4.21 2rcyE1 GLY 167 HA3 -0.07 0.03 0.41 -0.51 4.01 3.86 2rcyE1 CYS 168 H -0.11 0.52 -0.03 -0.55 8.50 8.34 2rcyE1 CYS 168 HA -0.21 0.04 0.61 -0.75 4.58 4.27 2rcyE1 CYS 168 HB2 -0.16 0.36 0.10 -0.04 2.97 3.23 2rcyE1 CYS 168 HB3 -0.35 -0.11 0.09 -0.04 2.97 2.56 2rcyE1 GLY 169 H -0.20 0.13 -0.63 -0.55 8.43 7.19 2rcyE1 GLY 169 HA2 -0.19 -0.07 0.35 -0.51 4.01 3.58 2rcyE1 GLY 169 HA3 -0.13 0.39 0.37 -0.51 4.01 4.13 2rcyE1 PRO 170 HA -0.41 0.03 0.47 -0.51 4.44 4.01 2rcyE1 PRO 170 HB2 -0.24 0.01 0.04 -0.04 2.28 2.04 2rcyE1 PRO 170 HB3 -0.44 0.00 0.10 -0.04 2.02 1.64 2rcyE1 PRO 170 HG2 -0.13 -0.04 0.12 -0.04 2.03 1.94 2rcyE1 PRO 170 HG3 -0.18 0.06 0.09 -0.04 2.03 1.95 2rcyE1 PRO 170 HD2 -0.21 0.23 -0.44 -0.04 3.68 3.21 2rcyE1 PRO 170 HD3 -0.18 0.35 -0.09 -0.04 3.65 3.69 2rcyE1 ALA 171 H -0.29 0.49 -0.13 -0.55 8.40 7.92 2rcyE1 ALA 171 HA 0.11 -0.02 0.47 -0.75 4.34 4.14 2rcyE1 ALA 171 HB3 -0.12 0.05 0.12 -0.04 1.41 1.42 2rcyE1 TYR 172 H -0.44 0.38 -0.16 -0.55 8.29 7.52 2rcyE1 TYR 172 HA 0.00 0.03 0.53 -0.75 4.56 4.37 2rcyE1 TYR 172 HB2 -0.08 0.15 0.13 -0.04 3.06 3.21 2rcyE1 TYR 172 HB3 -0.08 -0.05 0.06 -0.04 2.98 2.87 2rcyE1 TYR 172 HD2 -0.06 -0.03 -0.00 -0.04 7.15 7.02 2rcyE1 TYR 172 HE2 -0.05 0.13 0.01 -0.04 6.85 6.90 2rcyE1 VAL 173 H -0.06 0.53 -0.05 -0.55 8.24 8.10 2rcyE1 VAL 173 HA 0.15 0.01 0.49 -0.75 4.13 4.02 2rcyE1 VAL 173 HB -0.24 0.11 0.17 -0.04 2.12 2.12 2rcyE1 VAL 173 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 2rcyE1 VAL 173 HG23 -0.05 0.08 0.02 -0.04 0.95 0.96 2rcyE1 TYR 174 H -0.15 0.82 0.06 -0.55 8.29 8.47 2rcyE1 TYR 174 HA 0.05 -0.00 0.44 -0.75 4.56 4.30 2rcyE1 TYR 174 HB2 0.02 0.08 0.17 -0.04 3.06 3.30 2rcyE1 TYR 174 HB3 0.02 -0.06 0.02 -0.04 2.98 2.92 2rcyE1 TYR 174 HD2 0.00 -0.05 -0.05 -0.04 7.15 7.02 2rcyE1 TYR 174 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 2rcyE1 LEU 175 H 0.19 0.54 -0.21 -0.55 8.37 8.34 2rcyE1 LEU 175 HA 0.12 -0.01 0.51 -0.75 4.35 4.22 2rcyE1 LEU 175 HB2 0.13 0.05 0.14 -0.04 1.64 1.93 2rcyE1 LEU 175 HB3 0.17 0.15 0.15 -0.04 1.64 2.06 2rcyE1 LEU 175 HG 0.13 -0.02 -0.10 -0.04 1.64 1.60 2rcyE1 LEU 175 HD13 0.07 -0.03 0.04 -0.04 0.93 0.98 2rcyE1 LEU 175 HD23 0.09 0.00 -0.00 -0.04 0.89 0.94 2rcyE1 PHE 176 H 0.29 0.49 -0.21 -0.55 8.34 8.36 2rcyE1 PHE 176 HA 0.10 -0.00 0.51 -0.75 4.62 4.47 2rcyE1 PHE 176 HB2 0.10 0.12 0.16 -0.04 3.15 3.49 2rcyE1 PHE 176 HB3 0.07 0.12 0.23 -0.04 3.06 3.45 2rcyE1 PHE 176 HD2 0.13 0.01 0.01 -0.04 7.28 7.39 2rcyE1 PHE 176 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 2rcyE1 PHE 176 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2rcyE1 ILE 177 H 0.17 0.77 -0.01 -0.55 8.25 8.64 2rcyE1 ILE 177 HA -0.11 -0.01 0.46 -0.75 4.18 3.77 2rcyE1 ILE 177 HB 0.13 0.14 0.19 -0.04 1.89 2.31 2rcyE1 ILE 177 HG12 0.06 -0.06 -0.01 -0.04 1.49 1.44 2rcyE1 ILE 177 HG13 0.15 0.10 0.07 -0.04 1.21 1.48 2rcyE1 ILE 177 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2rcyE1 ILE 177 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 2rcyE1 GLU 178 H 0.07 0.68 -0.10 -0.55 8.60 8.71 2rcyE1 GLU 178 HA 0.01 -0.04 0.43 -0.75 4.29 3.93 2rcyE1 GLU 178 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 2rcyE1 GLU 178 HB3 0.06 0.11 0.22 -0.04 1.99 2.35 2rcyE1 GLU 178 HG2 0.02 -0.04 -0.16 -0.04 2.34 2.13 2rcyE1 GLU 178 HG3 0.01 -0.06 0.04 -0.04 2.34 2.30 2rcyE1 SER 179 H 0.01 0.61 -0.21 -0.55 8.46 8.32 2rcyE1 SER 179 HA 0.00 -0.00 0.46 -0.75 4.49 4.20 2rcyE1 SER 179 HB2 0.01 0.10 0.14 -0.04 3.95 4.15 2rcyE1 SER 179 HB3 0.03 -0.07 0.05 -0.04 3.93 3.89 2rcyE1 LEU 180 H -0.17 0.53 -0.12 -0.55 8.37 8.07 2rcyE1 LEU 180 HA -0.13 0.02 0.48 -0.75 4.35 3.97 2rcyE1 LEU 180 HB2 -0.24 0.14 0.19 -0.04 1.64 1.70 2rcyE1 LEU 180 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.39 2rcyE1 LEU 180 HG -0.61 0.07 0.07 -0.04 1.64 1.13 2rcyE1 LEU 180 HD13 -0.70 -0.01 -0.05 -0.04 0.93 0.14 2rcyE1 LEU 180 HD23 -0.21 -0.02 0.01 -0.04 0.89 0.63 2rcyE1 ILE 181 H -0.06 0.55 -0.16 -0.55 8.25 8.03 2rcyE1 ILE 181 HA -0.04 0.01 0.48 -0.75 4.18 3.88 2rcyE1 ILE 181 HB -0.02 0.14 0.14 -0.04 1.89 2.11 2rcyE1 ILE 181 HG12 -0.02 -0.11 -0.30 -0.04 1.49 1.02 2rcyE1 ILE 181 HG13 -0.04 0.10 -0.01 -0.04 1.21 1.23 2rcyE1 ILE 181 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2rcyE1 ILE 181 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2rcyE1 ASP 182 H -0.02 0.57 -0.09 -0.55 8.40 8.31 2rcyE1 ASP 182 HA -0.01 -0.03 0.42 -0.75 4.63 4.25 2rcyE1 ASP 182 HB2 -0.01 0.16 0.21 -0.04 2.71 3.03 2rcyE1 ASP 182 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 2rcyE1 ALA 183 H -0.03 0.41 -0.38 -0.55 8.40 7.85 2rcyE1 ALA 183 HA -0.01 0.03 0.50 -0.75 4.34 4.11 2rcyE1 ALA 183 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2rcyE1 GLY 184 H -0.03 0.37 -0.23 -0.55 8.43 7.99 2rcyE1 GLY 184 HA2 -0.02 0.03 0.48 -0.51 4.01 4.00 2rcyE1 GLY 184 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2rcyE1 VAL 185 H -0.02 0.61 -0.05 -0.55 8.24 8.24 2rcyE1 VAL 185 HA -0.01 0.38 0.39 -0.75 4.13 4.14 2rcyE1 VAL 185 HB -0.01 0.07 0.11 -0.04 2.12 2.24 2rcyE1 VAL 185 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2rcyE1 VAL 185 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2rcyE1 LYS 186 H -0.01 0.52 -0.20 -0.55 8.42 8.17 2rcyE1 LYS 186 HA -0.00 -0.01 0.33 -0.75 4.32 3.88 2rcyE1 LYS 186 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 2rcyE1 LYS 186 HB3 -0.01 0.08 0.11 -0.04 1.79 1.93 2rcyE1 LYS 186 HG2 -0.00 -0.00 -0.11 -0.04 1.46 1.30 2rcyE1 LYS 186 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 2rcyE1 LYS 186 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2rcyE1 LYS 186 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2rcyE1 LYS 186 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 2rcyE1 LYS 186 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2rcyE1 ASN 187 H -0.01 0.29 -0.51 -0.55 8.53 7.76 2rcyE1 ASN 187 HA -0.00 0.16 0.84 -0.75 4.76 5.00 2rcyE1 ASN 187 HB2 -0.01 0.08 0.14 -0.04 2.88 3.05 2rcyE1 ASN 187 HB3 -0.01 -0.08 0.21 -0.04 2.79 2.88 2rcyE1 ASN 187 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2rcyE1 ASN 187 HD22 -0.00 0.00 0.02 -0.04 7.74 7.71 2rcyE1 GLY 188 H -0.01 0.48 -0.33 -0.55 8.43 8.03 2rcyE1 GLY 188 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 2rcyE1 GLY 188 HA3 -0.01 0.12 0.73 -0.51 4.01 4.35 2rcyE1 LEU 189 H -0.01 0.43 -0.04 -0.55 8.37 8.21 2rcyE1 LEU 189 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 2rcyE1 LEU 189 HB2 -0.01 0.02 -0.19 -0.04 1.64 1.42 2rcyE1 LEU 189 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.48 2rcyE1 LEU 189 HG -0.01 0.10 -0.01 -0.04 1.64 1.68 2rcyE1 LEU 189 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2rcyE1 LEU 189 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2rcyE1 SER 190 H -0.01 0.06 0.17 -0.55 8.46 8.13 2rcyE1 SER 190 HA -0.01 0.20 0.64 -0.75 4.49 4.57 2rcyE1 SER 190 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.04 2rcyE1 SER 190 HB3 -0.01 0.14 0.16 -0.04 3.93 4.19 2rcyE1 ARG 191 H -0.01 0.20 0.17 -0.55 8.46 8.27 2rcyE1 ARG 191 HA -0.01 0.15 0.39 -0.75 4.34 4.11 2rcyE1 ARG 191 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 2rcyE1 ARG 191 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.84 2rcyE1 ARG 191 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.50 2rcyE1 ARG 191 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.65 2rcyE1 ARG 191 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2rcyE1 ARG 191 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2rcyE1 GLU 192 H -0.01 0.07 -0.10 -0.55 8.60 8.02 2rcyE1 GLU 192 HA -0.01 0.14 0.43 -0.75 4.29 4.10 2rcyE1 GLU 192 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2rcyE1 GLU 192 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 2rcyE1 GLU 192 HG2 -0.01 -0.00 -0.09 -0.04 2.34 2.20 2rcyE1 GLU 192 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 2rcyE1 LEU 193 H -0.01 0.05 -0.19 -0.55 8.37 7.68 2rcyE1 LEU 193 HA -0.01 0.09 0.47 -0.75 4.35 4.15 2rcyE1 LEU 193 HB2 -0.01 0.00 0.09 -0.04 1.64 1.69 2rcyE1 LEU 193 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.69 2rcyE1 LEU 193 HG -0.01 0.04 -0.22 -0.04 1.64 1.40 2rcyE1 LEU 193 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2rcyE1 LEU 193 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2rcyE1 SER 194 H -0.01 0.54 -0.22 -0.55 8.46 8.22 2rcyE1 SER 194 HA -0.02 0.03 0.42 -0.75 4.49 4.17 2rcyE1 SER 194 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 2rcyE1 SER 194 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 2rcyE1 LYS 195 H -0.01 0.44 -0.25 -0.55 8.42 8.05 2rcyE1 LYS 195 HA -0.01 0.03 0.46 -0.75 4.32 4.04 2rcyE1 LYS 195 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 2rcyE1 LYS 195 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 2rcyE1 LYS 195 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 2rcyE1 LYS 195 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 2rcyE1 LYS 195 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.64 2rcyE1 LYS 195 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2rcyE1 LYS 195 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2rcyE1 LYS 195 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2rcyE1 ASN 196 H -0.01 0.48 -0.06 -0.55 8.53 8.40 2rcyE1 ASN 196 HA 0.00 0.03 0.39 -0.75 4.76 4.42 2rcyE1 ASN 196 HB2 -0.00 0.07 0.17 -0.04 2.88 3.07 2rcyE1 ASN 196 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 2rcyE1 ASN 196 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 2rcyE1 ASN 196 HD22 -0.00 -0.06 -0.03 -0.04 7.74 7.61 2rcyE1 LEU 197 H -0.01 0.55 -0.16 -0.55 8.37 8.20 2rcyE1 LEU 197 HA -0.00 0.03 0.46 -0.75 4.35 4.08 2rcyE1 LEU 197 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 2rcyE1 LEU 197 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 2rcyE1 LEU 197 HG -0.01 0.03 0.05 -0.04 1.64 1.67 2rcyE1 LEU 197 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.80 2rcyE1 LEU 197 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2rcyE1 VAL 198 H -0.02 0.50 -0.16 -0.55 8.24 8.01 2rcyE1 VAL 198 HA -0.03 0.02 0.46 -0.75 4.13 3.82 2rcyE1 VAL 198 HB -0.03 0.10 0.21 -0.04 2.12 2.36 2rcyE1 VAL 198 HG13 -0.07 -0.00 -0.06 -0.04 0.97 0.79 2rcyE1 VAL 198 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.82 2rcyE1 LEU 199 H 0.00 0.65 -0.01 -0.55 8.37 8.46 2rcyE1 LEU 199 HA 0.03 0.02 0.39 -0.75 4.35 4.04 2rcyE1 LEU 199 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 2rcyE1 LEU 199 HB3 0.02 -0.02 0.04 -0.04 1.64 1.65 2rcyE1 LEU 199 HG 0.01 0.17 0.11 -0.04 1.64 1.89 2rcyE1 LEU 199 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2rcyE1 LEU 199 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 2rcyE1 GLN 200 H 0.01 0.44 -0.21 -0.55 8.47 8.16 2rcyE1 GLN 200 HA 0.01 0.05 0.54 -0.75 4.36 4.21 2rcyE1 GLN 200 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 2rcyE1 GLN 200 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2rcyE1 GLN 200 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.33 2rcyE1 GLN 200 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 2rcyE1 GLN 200 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 2rcyE1 GLN 200 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2rcyE1 THR 201 H 0.01 0.45 -0.20 -0.55 8.28 7.98 2rcyE1 THR 201 HA 0.01 0.02 0.48 -0.75 4.39 4.15 2rcyE1 THR 201 HB 0.00 0.10 0.20 -0.04 4.32 4.58 2rcyE1 THR 201 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2rcyE1 ILE 202 H 0.03 0.56 -0.07 -0.55 8.25 8.22 2rcyE1 ILE 202 HA 0.08 0.03 0.50 -0.75 4.18 4.03 2rcyE1 ILE 202 HB 0.06 0.07 0.14 -0.04 1.89 2.12 2rcyE1 ILE 202 HG12 0.19 -0.05 0.01 -0.04 1.49 1.60 2rcyE1 ILE 202 HG13 0.05 0.15 0.10 -0.04 1.21 1.46 2rcyE1 ILE 202 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.89 2rcyE1 ILE 202 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 2rcyE1 LYS 203 H 0.03 0.55 -0.10 -0.55 8.42 8.35 2rcyE1 LYS 203 HA 0.03 0.01 0.42 -0.75 4.32 4.03 2rcyE1 LYS 203 HB2 0.02 0.13 0.19 -0.04 1.87 2.18 2rcyE1 LYS 203 HB3 0.02 0.04 0.17 -0.04 1.79 1.98 2rcyE1 LYS 203 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.30 2rcyE1 LYS 203 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2rcyE1 LYS 203 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2rcyE1 LYS 203 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 2rcyE1 LYS 203 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2rcyE1 LYS 203 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 2rcyE1 GLY 204 H 0.02 0.56 -0.23 -0.55 8.43 8.24 2rcyE1 GLY 204 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2rcyE1 GLY 204 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 2rcyE1 SER 205 H 0.03 0.40 -0.22 -0.55 8.46 8.12 2rcyE1 SER 205 HA 0.02 0.02 0.43 -0.75 4.49 4.21 2rcyE1 SER 205 HB2 0.05 0.04 0.16 -0.04 3.95 4.15 2rcyE1 SER 205 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 2rcyE1 VAL 206 H 0.03 0.56 -0.03 -0.55 8.24 8.25 2rcyE1 VAL 206 HA 0.02 -0.01 0.48 -0.75 4.13 3.86 2rcyE1 VAL 206 HB 0.02 0.10 0.12 -0.04 2.12 2.32 2rcyE1 VAL 206 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.81 2rcyE1 VAL 206 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 2rcyE1 GLU 207 H 0.02 0.41 -0.29 -0.55 8.60 8.19 2rcyE1 GLU 207 HA 0.01 -0.01 0.24 -0.75 4.29 3.78 2rcyE1 GLU 207 HB2 0.02 0.23 0.15 -0.04 2.09 2.45 2rcyE1 GLU 207 HB3 0.01 0.08 0.14 -0.04 1.99 2.18 2rcyE1 GLU 207 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2rcyE1 GLU 207 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 2rcyE1 VAL 209 HA 0.01 -0.12 0.33 -0.75 4.13 3.60 2rcyE1 VAL 209 HB 0.01 0.14 0.16 -0.04 2.12 2.38 2rcyE1 VAL 209 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 2rcyE1 VAL 209 HG23 0.01 0.05 0.10 -0.04 0.95 1.07 2rcyE1 LYS 210 H 0.01 0.52 -0.30 -0.55 8.42 8.09 2rcyE1 LYS 210 HA 0.01 0.04 0.41 -0.75 4.32 4.02 2rcyE1 LYS 210 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2rcyE1 LYS 210 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2rcyE1 LYS 210 HG2 0.01 0.29 0.02 -0.04 1.46 1.75 2rcyE1 LYS 210 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 2rcyE1 LYS 210 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2rcyE1 LYS 210 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 2rcyE1 LYS 210 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2rcyE1 LYS 210 HE3 0.01 0.04 -0.11 -0.04 2.99 2.90 2rcyE1 LYS 211 H 0.01 0.30 0.15 -0.55 8.42 8.33 2rcyE1 LYS 211 HA 0.01 0.11 0.81 -0.75 4.32 4.49 2rcyE1 LYS 211 HB2 0.01 0.17 0.12 -0.04 1.87 2.13 2rcyE1 LYS 211 HB3 0.01 -0.13 -0.00 -0.04 1.79 1.63 2rcyE1 LYS 211 HG2 0.01 -0.04 0.00 -0.04 1.46 1.40 2rcyE1 LYS 211 HG3 0.01 0.11 0.02 -0.04 1.46 1.56 2rcyE1 LYS 211 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2rcyE1 LYS 211 HD3 0.01 -0.07 0.01 -0.04 1.68 1.58 2rcyE1 LYS 211 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 2rcyE1 LYS 211 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2rcyE1 SER 212 H 0.01 0.15 -0.10 -0.55 8.46 7.98 2rcyE1 SER 212 HA 0.01 -0.02 0.40 -0.75 4.49 4.12 2rcyE1 SER 212 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2rcyE1 SER 212 HB3 0.01 0.20 0.06 -0.04 3.93 4.16 2rcyE1 ASP 213 H 0.00 0.05 0.18 -0.55 8.40 8.08 2rcyE1 ASP 213 HA 0.00 0.21 0.68 -0.75 4.63 4.76 2rcyE1 ASP 213 HB2 0.00 -0.03 0.10 -0.04 2.71 2.74 2rcyE1 ASP 213 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 2rcyE1 GLN 214 H 0.00 -0.03 -0.08 -0.55 8.47 7.81 2rcyE1 GLN 214 HA 0.00 0.10 0.60 -0.75 4.36 4.31 2rcyE1 GLN 214 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 2rcyE1 GLN 214 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 2rcyE1 GLN 214 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 2rcyE1 GLN 214 HG3 0.00 -0.08 0.02 -0.04 2.39 2.29 2rcyE1 GLN 214 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2rcyE1 GLN 214 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2rcyE1 PRO 215 HA 0.00 0.23 0.56 -0.51 4.44 4.72 2rcyE1 PRO 215 HB2 0.00 -0.15 0.05 -0.04 2.28 2.15 2rcyE1 PRO 215 HB3 0.00 0.13 0.13 -0.04 2.02 2.25 2rcyE1 PRO 215 HG2 0.00 -0.17 0.09 -0.04 2.03 1.91 2rcyE1 PRO 215 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2rcyE1 PRO 215 HD2 0.00 0.04 0.24 -0.04 3.68 3.93 2rcyE1 PRO 215 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 2rcyE1 VAL 216 H 0.00 0.21 0.16 -0.55 8.24 8.07 2rcyE1 VAL 216 HA 0.01 0.18 0.33 -0.75 4.13 3.89 2rcyE1 VAL 216 HB 0.00 0.12 0.14 -0.04 2.12 2.35 2rcyE1 VAL 216 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 2rcyE1 VAL 216 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 2rcyE1 GLN 217 H 0.01 0.09 -0.23 -0.55 8.47 7.79 2rcyE1 GLN 217 HA 0.01 0.12 0.44 -0.75 4.36 4.18 2rcyE1 GLN 217 HB2 0.01 0.01 0.00 -0.04 2.15 2.12 2rcyE1 GLN 217 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2rcyE1 GLN 217 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2rcyE1 GLN 217 HG3 0.01 0.01 -0.02 -0.04 2.39 2.36 2rcyE1 GLN 217 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2rcyE1 GLN 217 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 2rcyE1 GLN 218 H 0.01 0.23 -0.23 -0.55 8.47 7.93 2rcyE1 GLN 218 HA 0.01 0.06 0.56 -0.75 4.36 4.23 2rcyE1 GLN 218 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 2rcyE1 GLN 218 HB3 0.01 0.13 0.01 -0.04 2.02 2.12 2rcyE1 GLN 218 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 2rcyE1 GLN 218 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 2rcyE1 GLN 218 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2rcyE1 GLN 218 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 2rcyE1 LEU 219 H 0.01 0.41 -0.23 -0.55 8.37 8.02 2rcyE1 LEU 219 HA 0.01 0.04 0.50 -0.75 4.35 4.14 2rcyE1 LEU 219 HB2 0.01 0.13 0.09 -0.04 1.64 1.82 2rcyE1 LEU 219 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 2rcyE1 LEU 219 HG 0.01 -0.01 -0.16 -0.04 1.64 1.43 2rcyE1 LEU 219 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 2rcyE1 LEU 219 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2rcyE1 LYS 220 H 0.01 0.36 -0.25 -0.55 8.42 7.99 2rcyE1 LYS 220 HA 0.02 0.06 0.52 -0.75 4.32 4.16 2rcyE1 LYS 220 HB2 0.02 0.07 0.11 -0.04 1.87 2.02 2rcyE1 LYS 220 HB3 0.02 0.14 0.17 -0.04 1.79 2.07 2rcyE1 LYS 220 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.24 2rcyE1 LYS 220 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2rcyE1 LYS 220 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 2rcyE1 LYS 220 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2rcyE1 LYS 220 HE2 0.02 0.11 0.04 -0.04 2.99 3.12 2rcyE1 LYS 220 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 2rcyE1 ASP 221 H 0.01 0.33 -0.26 -0.55 8.40 7.93 2rcyE1 ASP 221 HA 0.01 0.01 0.47 -0.75 4.63 4.37 2rcyE1 ASP 221 HB2 0.01 0.11 0.19 -0.04 2.71 2.97 2rcyE1 ASP 221 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 2rcyE1 ASN 222 H 0.01 0.34 -0.36 -0.55 8.53 7.97 2rcyE1 ASN 222 HA 0.00 0.03 0.32 -0.75 4.76 4.37 2rcyE1 ASN 222 HB2 0.01 0.17 0.08 -0.04 2.88 3.09 2rcyE1 ASN 222 HB3 0.01 -0.05 0.02 -0.04 2.79 2.72 2rcyE1 ASN 222 HD21 0.01 -0.10 -0.12 -0.04 7.03 6.78 2rcyE1 ASN 222 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 2rcyE1 ILE 223 H 0.01 0.27 -0.49 -0.55 8.25 7.49 2rcyE1 ILE 223 HA 0.00 0.10 0.56 -0.75 4.18 4.09 2rcyE1 ILE 223 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2rcyE1 ILE 223 HG12 0.00 -0.10 -0.06 -0.04 1.49 1.29 2rcyE1 ILE 223 HG13 0.00 -0.04 0.13 -0.04 1.21 1.26 2rcyE1 ILE 223 HG23 0.01 0.04 0.04 -0.04 0.93 0.98 2rcyE1 ILE 223 HD13 0.01 0.00 0.01 -0.04 0.88 0.85 2rcyE1 VAL 224 H 0.01 0.40 -0.46 -0.55 8.24 7.63 2rcyE1 VAL 224 HA 0.00 -0.10 0.60 -0.75 4.13 3.88 2rcyE1 VAL 224 HB 0.01 0.14 0.18 -0.04 2.12 2.41 2rcyE1 VAL 224 HG13 0.00 -0.06 -0.13 -0.04 0.97 0.74 2rcyE1 VAL 224 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 2rcyE1 SER 225 H -0.00 0.16 0.12 -0.55 8.46 8.19 2rcyE1 SER 225 HA -0.00 0.20 0.60 -0.75 4.49 4.54 2rcyE1 SER 225 HB2 -0.00 -0.19 0.10 -0.04 3.95 3.82 2rcyE1 SER 225 HB3 -0.00 0.08 0.03 -0.04 3.93 3.99 2rcyE1 PRO 226 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 2rcyE1 PRO 226 HB2 -0.01 0.01 0.10 -0.04 2.28 2.35 2rcyE1 PRO 226 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2rcyE1 PRO 226 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 2rcyE1 PRO 226 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2rcyE1 PRO 226 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 2rcyE1 PRO 226 HD3 -0.00 0.34 0.31 -0.04 3.65 4.26 2rcyE1 GLY 227 H -0.02 0.09 0.20 -0.55 8.43 8.15 2rcyE1 GLY 227 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.81 2rcyE1 GLY 227 HA3 -0.02 0.08 0.48 -0.51 4.01 4.03 2rcyE1 GLY 228 H -0.01 0.19 -0.03 -0.55 8.43 8.03 2rcyE1 GLY 228 HA2 -0.01 0.20 0.50 -0.51 4.01 4.19 2rcyE1 GLY 228 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2rcyE1 ILE 229 H -0.01 0.17 0.19 -0.55 8.25 8.06 2rcyE1 ILE 229 HA -0.00 0.15 0.42 -0.75 4.18 4.00 2rcyE1 ILE 229 HB -0.00 -0.00 0.17 -0.04 1.89 2.01 2rcyE1 ILE 229 HG12 -0.00 0.05 0.04 -0.04 1.49 1.54 2rcyE1 ILE 229 HG13 -0.01 -0.06 0.11 -0.04 1.21 1.21 2rcyE1 ILE 229 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 2rcyE1 ILE 229 HD13 -0.00 0.02 0.05 -0.04 0.88 0.90 2rcyE1 THR 230 H -0.00 0.14 0.10 -0.55 8.28 7.97 2rcyE1 THR 230 HA 0.00 0.09 0.40 -0.75 4.39 4.13 2rcyE1 THR 230 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2rcyE1 THR 230 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 2rcyE1 ALA 231 H 0.00 0.11 -0.31 -0.55 8.40 7.66 2rcyE1 ALA 231 HA 0.02 0.06 0.35 -0.75 4.34 4.02 2rcyE1 ALA 231 HB3 -0.01 0.07 -0.00 -0.04 1.41 1.42 2rcyE1 VAL 232 H 0.01 0.31 -0.34 -0.55 8.24 7.66 2rcyE1 VAL 232 HA 0.06 0.03 0.48 -0.75 4.13 3.95 2rcyE1 VAL 232 HB 0.01 0.19 0.16 -0.04 2.12 2.45 2rcyE1 VAL 232 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 2rcyE1 VAL 232 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 2rcyE1 GLY 233 H 0.02 0.34 -0.09 -0.55 8.43 8.15 2rcyE1 GLY 233 HA2 0.01 0.05 0.47 -0.51 4.01 4.03 2rcyE1 GLY 233 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 2rcyE1 LEU 234 H 0.03 0.63 -0.02 -0.55 8.37 8.45 2rcyE1 LEU 234 HA -0.02 0.04 0.52 -0.75 4.35 4.14 2rcyE1 LEU 234 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 2rcyE1 LEU 234 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.58 2rcyE1 LEU 234 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 2rcyE1 LEU 234 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2rcyE1 LEU 234 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2rcyE1 TYR 235 H 0.16 0.53 -0.15 -0.55 8.29 8.28 2rcyE1 TYR 235 HA 0.01 -0.00 0.48 -0.75 4.56 4.29 2rcyE1 TYR 235 HB2 -0.00 0.09 0.16 -0.04 3.06 3.27 2rcyE1 TYR 235 HB3 -0.00 0.13 0.17 -0.04 2.98 3.24 2rcyE1 TYR 235 HD2 0.00 0.02 -0.01 -0.04 7.15 7.12 2rcyE1 TYR 235 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2rcyE1 SER 236 H 0.08 0.45 -0.29 -0.55 8.46 8.15 2rcyE1 SER 236 HA -0.09 0.02 0.53 -0.75 4.49 4.20 2rcyE1 SER 236 HB2 0.04 0.04 0.14 -0.04 3.95 4.12 2rcyE1 SER 236 HB3 0.00 0.20 0.18 -0.04 3.93 4.27 2rcyE1 LEU 237 H -0.03 0.37 -0.21 -0.55 8.37 7.96 2rcyE1 LEU 237 HA 0.01 0.06 0.50 -0.75 4.35 4.16 2rcyE1 LEU 237 HB2 -0.05 0.16 0.20 -0.04 1.64 1.90 2rcyE1 LEU 237 HB3 -0.05 -0.13 0.02 -0.04 1.64 1.44 2rcyE1 LEU 237 HG -0.15 0.19 0.07 -0.04 1.64 1.71 2rcyE1 LEU 237 HD13 -0.40 -0.02 -0.03 -0.04 0.93 0.45 2rcyE1 LEU 237 HD23 -0.44 -0.01 -0.00 -0.04 0.89 0.39 2rcyE1 GLU 238 H -0.02 0.54 -0.11 -0.55 8.60 8.47 2rcyE1 GLU 238 HA 0.03 -0.06 0.53 -0.75 4.29 4.03 2rcyE1 GLU 238 HB2 -0.07 0.13 0.15 -0.04 2.09 2.26 2rcyE1 GLU 238 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2rcyE1 GLU 238 HG2 0.04 0.27 0.05 -0.04 2.34 2.66 2rcyE1 GLU 238 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 2rcyE1 LYS 239 H -0.16 0.43 -0.22 -0.55 8.42 7.92 2rcyE1 LYS 239 HA -0.14 0.02 0.45 -0.75 4.32 3.90 2rcyE1 LYS 239 HB2 -0.35 0.07 0.17 -0.04 1.87 1.73 2rcyE1 LYS 239 HB3 -0.12 0.14 0.20 -0.04 1.79 1.96 2rcyE1 LYS 239 HG2 -0.07 0.01 -0.16 -0.04 1.46 1.20 2rcyE1 LYS 239 HG3 -0.13 -0.04 0.05 -0.04 1.46 1.30 2rcyE1 LYS 239 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.50 2rcyE1 LYS 239 HD3 -0.06 0.02 0.01 -0.04 1.68 1.60 2rcyE1 LYS 239 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2rcyE1 LYS 239 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2rcyE1 ASN 240 H -0.02 0.40 -0.17 -0.55 8.53 8.20 2rcyE1 ASN 240 HA 0.01 0.12 0.51 -0.75 4.76 4.65 2rcyE1 ASN 240 HB2 0.05 0.05 0.08 -0.04 2.88 3.02 2rcyE1 ASN 240 HB3 0.05 -0.02 0.14 -0.04 2.79 2.92 2rcyE1 ASN 240 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 2rcyE1 ASN 240 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2rcyE1 SER 241 H 0.03 0.29 -0.79 -0.55 8.46 7.44 2rcyE1 SER 241 HA 0.07 0.01 0.34 -0.75 4.49 4.15 2rcyE1 SER 241 HB2 0.10 0.15 -0.12 -0.04 3.95 4.04 2rcyE1 SER 241 HB3 0.15 -0.16 0.18 -0.04 3.93 4.05 2rcyE1 PHE 242 H 0.21 0.69 0.05 -0.55 8.34 8.74 2rcyE1 PHE 242 HA 0.01 0.11 0.35 -0.75 4.62 4.33 2rcyE1 PHE 242 HB2 0.02 0.05 0.11 -0.04 3.15 3.28 2rcyE1 PHE 242 HB3 0.01 -0.07 0.05 -0.04 3.06 3.01 2rcyE1 PHE 242 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.17 2rcyE1 PHE 242 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2rcyE1 PHE 242 HZ -0.38 0.02 -0.03 -0.04 7.32 6.88 2rcyE1 LYS 243 H 0.13 0.09 -0.15 -0.55 8.42 7.94 2rcyE1 LYS 243 HA -0.19 0.09 0.38 -0.75 4.32 3.84 2rcyE1 LYS 243 HB2 0.09 -0.01 0.06 -0.04 1.87 1.97 2rcyE1 LYS 243 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 2rcyE1 LYS 243 HG2 -0.01 0.05 -0.18 -0.04 1.46 1.27 2rcyE1 LYS 243 HG3 -0.02 0.01 0.01 -0.04 1.46 1.41 2rcyE1 LYS 243 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 2rcyE1 LYS 243 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 2rcyE1 LYS 243 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2rcyE1 LYS 243 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2rcyE1 TYR 244 H 0.11 0.04 -0.18 -0.55 8.29 7.70 2rcyE1 TYR 244 HA -0.08 0.06 0.46 -0.75 4.56 4.25 2rcyE1 TYR 244 HB2 -0.04 -0.06 0.09 -0.04 3.06 3.00 2rcyE1 TYR 244 HB3 -0.04 0.07 0.11 -0.04 2.98 3.08 2rcyE1 TYR 244 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.06 2rcyE1 TYR 244 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2rcyE1 THR 245 H -0.06 0.49 -0.17 -0.55 8.28 7.98 2rcyE1 THR 245 HA -0.31 -0.02 0.40 -0.75 4.39 3.71 2rcyE1 THR 245 HB -0.21 0.11 0.16 -0.04 4.32 4.34 2rcyE1 THR 245 HG23 -0.12 -0.03 -0.09 -0.04 1.22 0.94 2rcyE1 VAL 246 H -0.41 0.44 -0.18 -0.55 8.24 7.54 2rcyE1 VAL 246 HA -0.40 0.00 0.31 -0.75 4.13 3.29 2rcyE1 VAL 246 HB -0.41 0.15 0.17 -0.04 2.12 1.98 2rcyE1 VAL 246 HG13 -0.32 -0.02 0.08 -0.04 0.97 0.67 2rcyE1 VAL 246 HG23 -0.77 0.04 0.04 -0.04 0.95 0.21 2rcyE1 ASN 248 HA -0.25 -0.14 0.34 -0.75 4.76 3.96 2rcyE1 ASN 248 HB2 -1.17 0.04 0.12 -0.04 2.88 1.82 2rcyE1 ASN 248 HB3 -0.55 0.09 0.07 -0.04 2.79 2.36 2rcyE1 ASN 248 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.95 2rcyE1 ASN 248 HD22 -0.13 -0.02 0.07 -0.04 7.74 7.62 2rcyE1 ALA 249 H -0.32 0.58 -1.01 -0.55 8.40 7.11 2rcyE1 ALA 249 HA -0.17 -0.01 0.54 -0.75 4.34 3.96 2rcyE1 ALA 249 HB3 -0.38 0.04 0.12 -0.04 1.41 1.15 2rcyE1 VAL 250 H -0.29 0.56 0.33 -0.55 8.24 8.29 2rcyE1 VAL 250 HA -0.06 0.11 0.52 -0.75 4.13 3.95 2rcyE1 VAL 250 HB -0.14 0.01 0.05 -0.04 2.12 2.00 2rcyE1 VAL 250 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 2rcyE1 VAL 250 HG23 -0.20 0.09 0.06 -0.04 0.95 0.86 2rcyE1 GLU 251 H -0.12 0.21 -0.22 -0.55 8.60 7.93 2rcyE1 GLU 251 HA -0.03 0.03 0.38 -0.75 4.29 3.91 2rcyE1 GLU 251 HB2 -0.07 0.01 0.06 -0.04 2.09 2.05 2rcyE1 GLU 251 HB3 -0.07 0.14 0.05 -0.04 1.99 2.07 2rcyE1 GLU 251 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 2rcyE1 GLU 251 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 2rcyE1 ALA 252 H -0.07 0.49 -0.25 -0.55 8.40 8.03 2rcyE1 ALA 252 HA -0.02 0.01 0.53 -0.75 4.34 4.12 2rcyE1 ALA 252 HB3 -0.04 0.05 0.14 -0.04 1.41 1.52 2rcyE1 ALA 253 H 0.00 0.48 -0.14 -0.55 8.40 8.20 2rcyE1 ALA 253 HA 0.04 0.02 0.53 -0.75 4.34 4.17 2rcyE1 ALA 253 HB3 0.10 0.04 0.17 -0.04 1.41 1.67 2rcyE1 CYS 254 H 0.01 0.61 -0.03 -0.55 8.50 8.53 2rcyE1 CYS 254 HA 0.03 0.15 0.42 -0.75 4.58 4.43 2rcyE1 CYS 254 HB2 0.00 0.02 0.09 -0.04 2.97 3.04 2rcyE1 CYS 254 HB3 -0.00 0.06 0.12 -0.04 2.97 3.10 2rcyE1 GLU 255 H 0.01 0.51 -0.28 -0.55 8.60 8.29 2rcyE1 GLU 255 HA 0.02 0.00 0.44 -0.75 4.29 4.00 2rcyE1 GLU 255 HB2 0.00 0.18 0.18 -0.04 2.09 2.41 2rcyE1 GLU 255 HB3 0.01 0.11 0.14 -0.04 1.99 2.21 2rcyE1 GLU 255 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2rcyE1 GLU 255 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2rcyE1 LYS 256 H 0.02 0.46 -0.16 -0.55 8.42 8.19 2rcyE1 LYS 256 HA 0.02 -0.01 0.50 -0.75 4.32 4.08 2rcyE1 LYS 256 HB2 0.02 0.00 0.14 -0.04 1.87 1.99 2rcyE1 LYS 256 HB3 0.03 0.12 0.19 -0.04 1.79 2.09 2rcyE1 LYS 256 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 2rcyE1 LYS 256 HG3 0.03 0.03 -0.20 -0.04 1.46 1.28 2rcyE1 LYS 256 HD2 0.02 -0.02 0.11 -0.04 1.69 1.76 2rcyE1 LYS 256 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 2rcyE1 LYS 256 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 2rcyE1 LYS 256 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2rcyE1 SER 257 H 0.04 0.48 -0.19 -0.55 8.46 8.25 2rcyE1 SER 257 HA 0.08 -0.01 0.46 -0.75 4.49 4.27 2rcyE1 SER 257 HB2 0.07 0.04 0.15 -0.04 3.95 4.17 2rcyE1 SER 257 HB3 0.07 0.13 0.18 -0.04 3.93 4.28 2rcyE1 LYS 258 H 0.05 0.36 -0.21 -0.55 8.42 8.06 2rcyE1 LYS 258 HA 0.06 0.07 0.54 -0.75 4.32 4.24 2rcyE1 LYS 258 HB2 0.03 0.08 0.13 -0.04 1.87 2.06 2rcyE1 LYS 258 HB3 0.03 -0.08 -0.00 -0.04 1.79 1.69 2rcyE1 LYS 258 HG2 0.06 -0.02 0.04 -0.04 1.46 1.49 2rcyE1 LYS 258 HG3 0.05 0.11 0.05 -0.04 1.46 1.62 2rcyE1 LYS 258 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2rcyE1 LYS 258 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.60 2rcyE1 LYS 258 HE2 0.03 0.03 0.02 -0.04 2.99 3.04 2rcyE1 LYS 258 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2rcyE1 ALA 259 H 0.03 0.32 -0.30 -0.55 8.40 7.90 2rcyE1 ALA 259 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 2rcyE1 ALA 259 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2rcyE1 GLY 261 HA2 -0.07 -0.14 0.24 -0.51 4.01 3.52 2rcyE1 GLY 261 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2rcyE1 SER 262 H -0.00 0.40 -1.47 -0.55 8.46 6.84 2rcyE1 SER 262 HA -0.01 0.03 0.47 -0.75 4.49 4.23 2rcyE1 SER 262 HB2 0.00 0.20 0.15 -0.04 3.95 4.26 2rcyE1 SER 262 HB3 -0.00 -0.14 0.08 -0.04 3.93 3.83