============================================================================= 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 8 1.000 43.821 46.566 15.854 -99.200 -91.000 HIS 18 0.900 45.499 50.762 8.011 -99.200 -91.000 PHE 32 1.000 38.234 54.165 19.982 -99.200 -91.000 TYR 33 0.840 46.802 55.103 15.938 -99.200 -91.000 TYR 34 0.840 50.565 55.243 23.035 -99.200 -91.000 TYR 45 0.840 47.743 59.221 19.312 -99.200 -91.000 HIS 54 0.900 36.543 54.696 24.814 -99.200 -91.000 TYR 77 0.840 44.537 51.091 33.914 -99.200 -91.000 TRP 106 1.040 50.198 33.753 20.737 -99.200 -91.000 TRP6 106 1.020 51.578 31.842 20.907 -99.200 -91.000 PHE 119 1.000 43.658 36.416 10.389 -99.200 -91.000 TYR 121 0.840 40.863 31.010 18.192 -99.200 -91.000 TYR 134 0.840 31.860 40.060 20.510 -99.200 -91.000 PHE 139 1.000 41.797 38.074 14.655 -99.200 -91.000 HIS 146 0.900 42.115 26.593 9.775 -99.200 -91.000 TYR 165 0.840 59.098 30.890 5.374 -99.200 -91.000 TYR 167 0.840 55.111 38.936 0.437 -99.200 -91.000 PHE 169 1.000 58.365 29.278 -5.490 -99.200 -91.000 TYR 227 0.840 68.986 15.249 -12.462 -99.200 -91.000 PHE 234 1.000 61.968 24.520 -3.863 -99.200 -91.000 TYR 236 0.840 68.123 20.337 4.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rcyA1 GLY 1 HA2 -0.03 0.05 0.18 -0.51 4.01 3.70 2rcyA1 GLY 1 HA3 -0.03 -0.07 0.06 -0.51 4.01 3.47 2rcyA1 GLU 3 HA 0.01 -0.05 0.39 -0.75 4.29 3.88 2rcyA1 GLU 3 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 2rcyA1 GLU 3 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2rcyA1 GLU 3 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 2rcyA1 GLU 3 HG3 -0.00 0.19 -0.04 -0.04 2.34 2.44 2rcyA1 ASN 4 H 0.04 0.16 0.09 -0.55 8.53 8.27 2rcyA1 ASN 4 HA 0.03 0.13 0.66 -0.75 4.76 4.82 2rcyA1 ASN 4 HB2 0.04 -0.00 0.05 -0.04 2.88 2.93 2rcyA1 ASN 4 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.76 2rcyA1 ASN 4 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.94 2rcyA1 ASN 4 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2rcyA1 ILE 5 H 0.07 0.07 0.05 -0.55 8.25 7.88 2rcyA1 ILE 5 HA -0.01 0.06 0.49 -0.75 4.18 3.97 2rcyA1 ILE 5 HB -0.07 -0.01 0.01 -0.04 1.89 1.78 2rcyA1 ILE 5 HG12 0.26 0.04 0.08 -0.04 1.49 1.83 2rcyA1 ILE 5 HG13 0.07 0.01 -0.00 -0.04 1.21 1.24 2rcyA1 ILE 5 HG23 -0.07 -0.00 0.04 -0.04 0.93 0.85 2rcyA1 ILE 5 HD13 0.03 0.00 -0.14 -0.04 0.88 0.74 2rcyA1 LYS 6 H -0.01 0.06 0.26 -0.55 8.42 8.17 2rcyA1 LYS 6 HA 0.15 0.35 0.89 -0.75 4.32 4.96 2rcyA1 LYS 6 HB2 0.00 -0.16 0.23 -0.04 1.87 1.90 2rcyA1 LYS 6 HB3 0.38 0.07 -0.00 -0.04 1.79 2.20 2rcyA1 LYS 6 HG2 0.24 0.04 -0.01 -0.04 1.46 1.69 2rcyA1 LYS 6 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2rcyA1 LYS 6 HD2 -0.37 0.26 0.03 -0.04 1.69 1.57 2rcyA1 LYS 6 HD3 -0.41 -0.04 -0.06 -0.04 1.68 1.12 2rcyA1 LYS 6 HE2 -0.33 -0.03 0.02 -0.04 2.99 2.60 2rcyA1 LYS 6 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2rcyA1 LEU 7 H 0.12 0.72 0.39 -0.55 8.37 9.06 2rcyA1 LEU 7 HA -0.04 0.20 0.94 -0.75 4.35 4.69 2rcyA1 LEU 7 HB2 0.03 0.05 0.09 -0.04 1.64 1.76 2rcyA1 LEU 7 HB3 0.06 -0.06 0.05 -0.04 1.64 1.66 2rcyA1 LEU 7 HG -0.09 -0.03 -0.08 -0.04 1.64 1.40 2rcyA1 LEU 7 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2rcyA1 LEU 7 HD23 -0.42 0.03 -0.09 -0.04 0.89 0.37 2rcyA1 GLY 8 H -0.12 0.63 0.39 -0.55 8.43 8.79 2rcyA1 GLY 8 HA2 0.20 0.21 0.95 -0.51 4.01 4.86 2rcyA1 GLY 8 HA3 0.05 0.01 0.26 -0.51 4.01 3.82 2rcyA1 PHE 9 H 0.34 0.60 0.22 -0.55 8.34 8.95 2rcyA1 PHE 9 HA 0.09 0.24 0.91 -0.75 4.62 5.10 2rcyA1 PHE 9 HB2 0.12 0.02 0.12 -0.04 3.15 3.37 2rcyA1 PHE 9 HB3 0.08 0.12 0.02 -0.04 3.06 3.24 2rcyA1 PHE 9 HD2 0.06 0.10 -0.06 -0.04 7.28 7.34 2rcyA1 PHE 9 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 2rcyA1 PHE 9 HZ -0.01 0.04 -0.20 -0.04 7.32 7.10 2rcyA1 GLY 11 HA2 0.09 -0.08 0.41 -0.51 4.01 3.92 2rcyA1 GLY 11 HA3 0.10 -0.12 0.15 -0.51 4.01 3.63 2rcyA1 LEU 12 H 0.07 0.10 -0.04 -0.55 8.37 7.95 2rcyA1 LEU 12 HA -0.02 0.15 0.73 -0.75 4.35 4.46 2rcyA1 LEU 12 HB2 -0.06 -0.02 0.00 -0.04 1.64 1.52 2rcyA1 LEU 12 HB3 -0.17 -0.02 0.09 -0.04 1.64 1.50 2rcyA1 LEU 12 HG -0.05 0.06 -0.30 -0.04 1.64 1.30 2rcyA1 LEU 12 HD13 -0.70 -0.02 -0.15 -0.04 0.93 0.03 2rcyA1 LEU 12 HD23 -0.25 0.05 -0.31 -0.04 0.89 0.34 2rcyA1 GLY 13 H 0.03 0.25 -0.18 -0.55 8.43 7.99 2rcyA1 GLY 13 HA2 0.01 0.13 0.54 -0.51 4.01 4.18 2rcyA1 GLY 13 HA3 0.02 -0.02 0.39 -0.51 4.01 3.90 2rcyA1 GLN 14 H 0.02 0.13 0.11 -0.55 8.47 8.17 2rcyA1 GLN 14 HA 0.01 0.16 0.41 -0.75 4.36 4.18 2rcyA1 GLN 14 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 2rcyA1 GLN 14 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 2rcyA1 GLN 14 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 2rcyA1 GLN 14 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 2rcyA1 GLN 14 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2rcyA1 GLN 14 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2rcyA1 GLY 16 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 2rcyA1 GLY 16 HA3 0.01 0.11 0.19 -0.51 4.01 3.82 2rcyA1 SER 17 H -0.08 0.43 -0.51 -0.55 8.46 7.76 2rcyA1 SER 17 HA -0.44 0.04 0.41 -0.75 4.49 3.74 2rcyA1 SER 17 HB2 0.01 -0.05 0.00 -0.04 3.95 3.87 2rcyA1 SER 17 HB3 -0.10 0.10 -0.02 -0.04 3.93 3.87 2rcyA1 ALA 18 H -0.03 0.31 0.03 -0.55 8.40 8.16 2rcyA1 ALA 18 HA 0.05 0.07 0.48 -0.75 4.34 4.19 2rcyA1 ALA 18 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 2rcyA1 LEU 19 H -0.03 0.14 -0.32 -0.55 8.37 7.62 2rcyA1 LEU 19 HA 0.13 0.10 0.43 -0.75 4.35 4.26 2rcyA1 LEU 19 HB2 0.18 -0.03 -0.04 -0.04 1.64 1.71 2rcyA1 LEU 19 HB3 0.08 0.12 -0.00 -0.04 1.64 1.80 2rcyA1 LEU 19 HG 0.36 0.02 -0.21 -0.04 1.64 1.77 2rcyA1 LEU 19 HD13 0.53 -0.00 -0.10 -0.04 0.93 1.33 2rcyA1 LEU 19 HD23 0.52 0.01 -0.14 -0.04 0.89 1.24 2rcyA1 ALA 20 H -0.45 0.51 -0.13 -0.55 8.40 7.78 2rcyA1 ALA 20 HA -0.75 0.06 0.37 -0.75 4.34 3.27 2rcyA1 ALA 20 HB3 -0.92 0.01 0.06 -0.04 1.41 0.52 2rcyA1 HIS 21 H -0.36 0.66 -0.07 -0.55 8.41 8.10 2rcyA1 HIS 21 HA -0.08 -0.00 0.52 -0.75 4.63 4.32 2rcyA1 HIS 21 HB2 -0.06 0.10 0.10 -0.04 3.26 3.37 2rcyA1 HIS 21 HB3 -0.05 -0.02 0.10 -0.04 3.20 3.19 2rcyA1 HIS 21 HD2 -0.09 -0.04 0.01 -0.04 6.97 6.81 2rcyA1 HIS 21 HE1 -0.11 0.02 0.01 -0.04 7.75 7.63 2rcyA1 GLY 22 H 0.01 0.22 -0.51 -0.55 8.43 7.61 2rcyA1 GLY 22 HA2 0.06 0.13 0.58 -0.51 4.01 4.28 2rcyA1 GLY 22 HA3 0.09 0.12 0.23 -0.51 4.01 3.93 2rcyA1 ILE 23 H 0.01 0.40 -0.20 -0.55 8.25 7.91 2rcyA1 ILE 23 HA 0.00 0.13 0.53 -0.75 4.18 4.09 2rcyA1 ILE 23 HB 0.05 0.06 0.07 -0.04 1.89 2.03 2rcyA1 ILE 23 HG12 -0.09 0.12 -0.05 -0.04 1.49 1.43 2rcyA1 ILE 23 HG13 0.05 0.06 -0.00 -0.04 1.21 1.27 2rcyA1 ILE 23 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2rcyA1 ILE 23 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.80 2rcyA1 ALA 24 H 0.00 0.39 -0.13 -0.55 8.40 8.11 2rcyA1 ALA 24 HA 0.01 0.04 0.43 -0.75 4.34 4.07 2rcyA1 ALA 24 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2rcyA1 ASN 25 H 0.03 0.49 -0.24 -0.55 8.53 8.26 2rcyA1 ASN 25 HA 0.01 0.01 0.55 -0.75 4.76 4.58 2rcyA1 ASN 25 HB2 0.03 0.18 0.11 -0.04 2.88 3.16 2rcyA1 ASN 25 HB3 0.01 -0.06 0.07 -0.04 2.79 2.77 2rcyA1 ASN 25 HD21 -0.01 -0.15 0.03 -0.04 7.03 6.86 2rcyA1 ASN 25 HD22 0.02 0.12 0.06 -0.04 7.74 7.90 2rcyA1 ALA 26 H 0.01 0.17 -0.53 -0.55 8.40 7.51 2rcyA1 ALA 26 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2rcyA1 ALA 26 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 2rcyA1 ASN 27 H 0.00 0.22 -0.44 -0.55 8.53 7.77 2rcyA1 ASN 27 HA -0.00 0.02 0.32 -0.75 4.76 4.34 2rcyA1 ASN 27 HB2 -0.00 0.10 -0.18 -0.04 2.88 2.76 2rcyA1 ASN 27 HB3 -0.00 -0.09 0.09 -0.04 2.79 2.74 2rcyA1 ASN 27 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.94 2rcyA1 ASN 27 HD22 -0.00 -0.07 -0.01 -0.04 7.74 7.62 2rcyA1 ILE 28 H -0.01 0.03 0.05 -0.55 8.25 7.76 2rcyA1 ILE 28 HA -0.02 0.19 0.77 -0.75 4.18 4.36 2rcyA1 ILE 28 HB -0.04 -0.04 -0.06 -0.04 1.89 1.71 2rcyA1 ILE 28 HG12 -0.03 0.05 -0.11 -0.04 1.49 1.36 2rcyA1 ILE 28 HG13 -0.03 -0.08 -0.03 -0.04 1.21 1.03 2rcyA1 ILE 28 HG23 -0.04 0.05 -0.12 -0.04 0.93 0.78 2rcyA1 ILE 28 HD13 -0.09 0.03 -0.08 -0.04 0.88 0.70 2rcyA1 ILE 29 H -0.01 0.04 0.13 -0.55 8.25 7.87 2rcyA1 ILE 29 HA 0.01 0.18 0.83 -0.75 4.18 4.45 2rcyA1 ILE 29 HB 0.01 -0.04 -0.05 -0.04 1.89 1.77 2rcyA1 ILE 29 HG12 0.02 0.07 -0.15 -0.04 1.49 1.40 2rcyA1 ILE 29 HG13 -0.01 -0.14 -0.46 -0.04 1.21 0.56 2rcyA1 ILE 29 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 2rcyA1 ILE 29 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 2rcyA1 LYS 30 H 0.01 0.34 0.15 -0.55 8.42 8.36 2rcyA1 LYS 30 HA -0.01 0.04 0.41 -0.75 4.32 4.01 2rcyA1 LYS 30 HB2 0.01 0.16 0.12 -0.04 1.87 2.12 2rcyA1 LYS 30 HB3 -0.00 -0.16 0.06 -0.04 1.79 1.65 2rcyA1 LYS 30 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2rcyA1 LYS 30 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 2rcyA1 LYS 30 HD2 0.02 0.20 0.00 -0.04 1.69 1.87 2rcyA1 LYS 30 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.57 2rcyA1 LYS 30 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2rcyA1 LYS 30 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 2rcyA1 LYS 31 H -0.01 0.14 0.20 -0.55 8.42 8.19 2rcyA1 LYS 31 HA -0.03 0.13 0.40 -0.75 4.32 4.07 2rcyA1 GLU 32 H -0.03 0.04 -0.20 -0.55 8.60 7.85 2rcyA1 GLU 32 HA -0.11 0.15 0.57 -0.75 4.29 4.15 2rcyA1 GLU 32 HB2 0.03 0.04 0.14 -0.04 2.09 2.25 2rcyA1 GLU 32 HB3 0.00 -0.03 0.08 -0.04 1.99 2.01 2rcyA1 GLU 32 HG2 0.01 0.08 -0.13 -0.04 2.34 2.26 2rcyA1 GLU 32 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2rcyA1 ASN 33 H -0.11 0.48 -0.56 -0.55 8.53 7.80 2rcyA1 ASN 33 HA -0.05 0.16 0.83 -0.75 4.76 4.95 2rcyA1 ASN 33 HB2 -0.00 0.08 0.03 -0.04 2.88 2.95 2rcyA1 ASN 33 HB3 0.06 0.06 0.12 -0.04 2.79 2.99 2rcyA1 ASN 33 HD21 0.04 -0.12 0.04 -0.04 7.03 6.95 2rcyA1 ASN 33 HD22 0.03 0.34 0.10 -0.04 7.74 8.18 2rcyA1 LEU 34 H -0.32 0.30 -0.10 -0.55 8.37 7.71 2rcyA1 LEU 34 HA -0.01 0.22 1.05 -0.75 4.35 4.85 2rcyA1 LEU 34 HB2 -0.07 0.07 0.17 -0.04 1.64 1.77 2rcyA1 LEU 34 HB3 0.01 -0.09 -0.00 -0.04 1.64 1.52 2rcyA1 LEU 34 HG 0.16 0.01 0.01 -0.04 1.64 1.78 2rcyA1 LEU 34 HD13 0.01 0.03 -0.27 -0.04 0.93 0.65 2rcyA1 LEU 34 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 2rcyA1 PHE 35 H 0.24 0.77 0.40 -0.55 8.34 9.20 2rcyA1 PHE 35 HA 0.16 0.28 1.03 -0.75 4.62 5.34 2rcyA1 PHE 35 HB2 0.08 -0.04 0.01 -0.04 3.15 3.16 2rcyA1 PHE 35 HB3 0.02 0.01 0.07 -0.04 3.06 3.12 2rcyA1 PHE 35 HD2 0.05 0.08 -0.16 -0.04 7.28 7.21 2rcyA1 PHE 35 HE2 0.07 -0.04 -0.06 -0.04 7.38 7.30 2rcyA1 PHE 35 HZ 0.17 0.04 0.02 -0.04 7.32 7.50 2rcyA1 TYR 36 H 0.21 0.59 0.30 -0.55 8.29 8.83 2rcyA1 TYR 36 HA 0.20 0.10 0.65 -0.75 4.56 4.75 2rcyA1 TYR 36 HB2 0.13 0.13 -0.00 -0.04 3.06 3.28 2rcyA1 TYR 36 HB3 0.13 -0.03 -0.37 -0.04 2.98 2.67 2rcyA1 TYR 36 HD2 0.09 0.05 -0.51 -0.04 7.15 6.74 2rcyA1 TYR 36 HE2 0.16 0.11 -0.17 -0.04 6.85 6.90 2rcyA1 TYR 37 H 0.23 0.67 0.25 -0.55 8.29 8.89 2rcyA1 TYR 37 HA -0.53 0.08 0.49 -0.75 4.56 3.85 2rcyA1 TYR 37 HB2 -0.31 0.11 -0.16 -0.04 3.06 2.65 2rcyA1 TYR 37 HB3 -0.09 -0.02 -0.20 -0.04 2.98 2.63 2rcyA1 TYR 37 HD2 -0.24 0.04 -0.23 -0.04 7.15 6.68 2rcyA1 TYR 37 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 2rcyA1 GLY 38 H -0.51 0.31 0.09 -0.55 8.43 7.77 2rcyA1 GLY 38 HA2 -0.38 0.12 0.48 -0.51 4.01 3.72 2rcyA1 GLY 38 HA3 -0.09 0.05 0.37 -0.51 4.01 3.83 2rcyA1 PRO 39 HA -0.05 0.11 0.48 -0.51 4.44 4.47 2rcyA1 PRO 39 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 2rcyA1 PRO 39 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2rcyA1 PRO 39 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 2rcyA1 PRO 39 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2rcyA1 PRO 39 HD2 -0.08 0.10 0.24 -0.04 3.68 3.90 2rcyA1 PRO 39 HD3 -0.11 0.13 0.15 -0.04 3.65 3.77 2rcyA1 SER 40 H -0.03 0.13 -0.35 -0.55 8.46 7.66 2rcyA1 SER 40 HA -0.01 0.13 0.64 -0.75 4.49 4.49 2rcyA1 SER 40 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.84 2rcyA1 SER 40 HB3 0.00 0.07 0.00 -0.04 3.93 3.97 2rcyA1 LYS 41 H -0.06 0.10 0.07 -0.55 8.42 7.98 2rcyA1 LYS 41 HA 0.13 0.06 0.45 -0.75 4.32 4.20 2rcyA1 LYS 41 HB2 -0.11 -0.04 0.09 -0.04 1.87 1.77 2rcyA1 LYS 41 HB3 -0.07 0.09 -0.01 -0.04 1.79 1.76 2rcyA1 LYS 41 HG2 -1.15 0.03 0.02 -0.04 1.46 0.32 2rcyA1 LYS 41 HG3 -0.47 -0.02 0.03 -0.04 1.46 0.96 2rcyA1 LYS 41 HD2 -0.23 -0.03 0.01 -0.04 1.69 1.40 2rcyA1 LYS 41 HD3 -0.29 0.04 0.01 -0.04 1.68 1.40 2rcyA1 LYS 41 HE2 -1.26 0.03 -0.00 -0.04 2.99 1.71 2rcyA1 LYS 41 HE3 -0.44 -0.01 0.00 -0.04 2.99 2.50 2rcyA1 LYS 42 H 0.30 0.16 0.15 -0.55 8.42 8.48 2rcyA1 LYS 42 HA 0.02 0.16 0.80 -0.75 4.32 4.54 2rcyA1 LYS 42 HB2 -0.01 0.00 -0.00 -0.04 1.87 1.81 2rcyA1 LYS 42 HB3 -0.17 0.00 -0.17 -0.04 1.79 1.41 2rcyA1 LYS 42 HG2 -0.06 0.11 -0.00 -0.04 1.46 1.47 2rcyA1 LYS 42 HG3 -0.02 -0.10 0.05 -0.04 1.46 1.35 2rcyA1 LYS 42 HD2 0.02 0.03 -0.19 -0.04 1.69 1.51 2rcyA1 LYS 42 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 2rcyA1 LYS 42 HE2 -0.01 0.23 0.06 -0.04 2.99 3.23 2rcyA1 LYS 42 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2rcyA1 ASN 43 H -0.01 0.14 0.09 -0.55 8.53 8.20 2rcyA1 ASN 43 HA -0.00 0.11 0.65 -0.75 4.76 4.76 2rcyA1 THR 44 H 0.01 0.44 0.21 -0.55 8.28 8.40 2rcyA1 THR 44 HA 0.07 0.12 0.74 -0.75 4.39 4.57 2rcyA1 THR 44 HB -0.03 0.05 -0.31 -0.04 4.32 3.99 2rcyA1 THR 44 HG23 -0.40 0.09 -0.20 -0.04 1.22 0.67 2rcyA1 THR 45 H 0.12 0.13 0.12 -0.55 8.28 8.10 2rcyA1 THR 45 HA 0.03 0.13 0.60 -0.75 4.39 4.40 2rcyA1 THR 45 HB 0.02 0.02 0.09 -0.04 4.32 4.42 2rcyA1 THR 45 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 2rcyA1 LEU 46 H 0.02 -0.10 -0.21 -0.55 8.37 7.53 2rcyA1 LEU 46 HA 0.02 0.20 0.47 -0.75 4.35 4.29 2rcyA1 LEU 46 HB2 -0.09 -0.12 -0.12 -0.04 1.64 1.27 2rcyA1 LEU 46 HB3 0.23 0.08 -0.33 -0.04 1.64 1.58 2rcyA1 LEU 46 HG -0.00 0.09 -0.11 -0.04 1.64 1.58 2rcyA1 LEU 46 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 2rcyA1 LEU 46 HD23 0.02 0.02 -0.23 -0.04 0.89 0.65 2rcyA1 ASN 47 H 0.00 0.64 0.32 -0.55 8.53 8.94 2rcyA1 ASN 47 HA 0.18 0.01 0.57 -0.75 4.76 4.76 2rcyA1 ASN 47 HB2 -0.06 0.06 0.20 -0.04 2.88 3.04 2rcyA1 ASN 47 HB3 0.19 0.00 0.06 -0.04 2.79 2.99 2rcyA1 ASN 47 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2rcyA1 ASN 47 HD22 0.07 -0.04 0.02 -0.04 7.74 7.75 2rcyA1 TYR 48 H 0.27 0.10 0.14 -0.55 8.29 8.25 2rcyA1 TYR 48 HA -0.62 0.22 0.38 -0.75 4.56 3.79 2rcyA1 TYR 48 HB2 -0.03 0.00 0.09 -0.04 3.06 3.09 2rcyA1 TYR 48 HB3 -0.02 -0.03 0.12 -0.04 2.98 3.01 2rcyA1 TYR 48 HD2 -0.36 -0.02 -0.08 -0.04 7.15 6.64 2rcyA1 TYR 48 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 2rcyA1 SER 50 HA -0.01 -0.03 0.22 -0.75 4.49 3.92 2rcyA1 SER 50 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 2rcyA1 SER 50 HB3 -0.14 -0.06 0.03 -0.04 3.93 3.72 2rcyA1 SER 51 H -0.35 0.30 0.15 -0.55 8.46 8.01 2rcyA1 SER 51 HA -1.45 0.17 0.56 -0.75 4.49 3.03 2rcyA1 SER 51 HB2 -0.40 -0.09 0.15 -0.04 3.95 3.57 2rcyA1 SER 51 HB3 -0.32 0.20 -0.14 -0.04 3.93 3.62 2rcyA1 ASN 52 H -0.60 0.20 0.10 -0.55 8.53 7.69 2rcyA1 ASN 52 HA -0.14 0.17 0.49 -0.75 4.76 4.53 2rcyA1 ASN 52 HB2 -0.10 -0.02 0.07 -0.04 2.88 2.78 2rcyA1 ASN 52 HB3 -0.03 0.09 -0.05 -0.04 2.79 2.76 2rcyA1 ASN 52 HD21 0.27 0.04 -0.06 -0.04 7.03 7.24 2rcyA1 ASN 52 HD22 0.08 -0.02 -0.00 -0.04 7.74 7.76 2rcyA1 GLU 53 H -0.26 0.06 -0.12 -0.55 8.60 7.73 2rcyA1 GLU 53 HA -0.30 0.18 0.41 -0.75 4.29 3.82 2rcyA1 GLU 53 HB2 -0.30 -0.08 0.03 -0.04 2.09 1.70 2rcyA1 GLU 53 HB3 -0.73 0.09 -0.04 -0.04 1.99 1.27 2rcyA1 GLU 53 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 2rcyA1 GLU 53 HG3 -0.03 0.10 -0.21 -0.04 2.34 2.16 2rcyA1 GLU 54 H -0.30 0.02 -0.24 -0.55 8.60 7.54 2rcyA1 GLU 54 HA -0.26 0.13 0.48 -0.75 4.29 3.89 2rcyA1 GLU 54 HB2 -0.24 -0.06 0.04 -0.04 2.09 1.78 2rcyA1 GLU 54 HB3 -0.21 0.10 -0.02 -0.04 1.99 1.82 2rcyA1 GLU 54 HG2 -0.17 0.06 -0.01 -0.04 2.34 2.18 2rcyA1 GLU 54 HG3 -0.22 -0.08 -0.06 -0.04 2.34 1.94 2rcyA1 LEU 55 H -0.22 0.19 -0.46 -0.55 8.37 7.33 2rcyA1 LEU 55 HA -0.16 0.09 0.51 -0.75 4.35 4.03 2rcyA1 LEU 55 HB2 -0.12 0.09 -0.01 -0.04 1.64 1.56 2rcyA1 LEU 55 HB3 -0.09 0.07 0.09 -0.04 1.64 1.67 2rcyA1 LEU 55 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2rcyA1 LEU 55 HD13 0.09 -0.02 -0.26 -0.04 0.93 0.70 2rcyA1 LEU 55 HD23 0.00 -0.01 -0.34 -0.04 0.89 0.50 2rcyA1 ALA 56 H -0.14 0.40 -0.20 -0.55 8.40 7.92 2rcyA1 ALA 56 HA -0.04 0.06 0.36 -0.75 4.34 3.96 2rcyA1 ALA 56 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 2rcyA1 ARG 57 H -0.17 0.20 -0.32 -0.55 8.46 7.62 2rcyA1 ARG 57 HA -0.01 0.17 0.51 -0.75 4.34 4.26 2rcyA1 HIS 58 H -0.05 0.11 -0.50 -0.55 8.41 7.42 2rcyA1 HIS 58 HA -0.13 0.06 0.64 -0.75 4.63 4.45 2rcyA1 HIS 58 HB2 -0.24 0.00 0.05 -0.04 3.26 3.04 2rcyA1 HIS 58 HB3 -0.34 0.02 0.09 -0.04 3.20 2.94 2rcyA1 HIS 58 HD2 -1.01 0.00 -0.18 -0.04 6.97 5.74 2rcyA1 HIS 58 HE1 -0.08 -0.06 -0.01 -0.04 7.75 7.56 2rcyA1 CYS 59 H -0.06 0.46 -0.03 -0.55 8.50 8.32 2rcyA1 CYS 59 HA -0.08 -0.03 0.39 -0.75 4.58 4.10 2rcyA1 CYS 59 HB2 -0.03 0.04 -0.10 -0.04 2.97 2.85 2rcyA1 CYS 59 HB3 0.01 0.12 -0.12 -0.04 2.97 2.94 2rcyA1 ASP 60 H -0.05 0.30 0.37 -0.55 8.40 8.47 2rcyA1 ASP 60 HA -0.08 0.21 0.74 -0.75 4.63 4.74 2rcyA1 ASP 60 HB2 -0.11 -0.05 0.17 -0.04 2.71 2.68 2rcyA1 ASP 60 HB3 -0.14 -0.03 0.11 -0.04 2.70 2.60 2rcyA1 ILE 61 H -0.07 0.46 0.26 -0.55 8.25 8.36 2rcyA1 ILE 61 HA -0.08 0.32 1.02 -0.75 4.18 4.67 2rcyA1 ILE 61 HB -0.10 -0.03 0.08 -0.04 1.89 1.80 2rcyA1 ILE 61 HG12 -0.13 0.01 0.00 -0.04 1.49 1.33 2rcyA1 ILE 61 HG13 -0.19 -0.06 -0.31 -0.04 1.21 0.61 2rcyA1 ILE 61 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 2rcyA1 ILE 61 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.56 2rcyA1 ILE 62 H -0.05 0.69 0.32 -0.55 8.25 8.66 2rcyA1 ILE 62 HA -0.09 0.16 0.98 -0.75 4.18 4.48 2rcyA1 ILE 62 HB -0.02 -0.02 0.07 -0.04 1.89 1.87 2rcyA1 ILE 62 HG12 -0.02 -0.06 -0.14 -0.04 1.49 1.23 2rcyA1 ILE 62 HG13 -0.04 0.01 -0.36 -0.04 1.21 0.78 2rcyA1 ILE 62 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.64 2rcyA1 ILE 62 HD13 -0.03 0.08 -0.25 -0.04 0.88 0.63 2rcyA1 VAL 63 H -0.17 0.88 0.40 -0.55 8.24 8.80 2rcyA1 VAL 63 HA -0.02 0.35 1.09 -0.75 4.13 4.79 2rcyA1 VAL 63 HB -0.43 -0.01 0.20 -0.04 2.12 1.84 2rcyA1 VAL 63 HG13 0.18 -0.03 -0.20 -0.04 0.97 0.88 2rcyA1 VAL 63 HG23 -0.42 0.00 -0.16 -0.04 0.95 0.34 2rcyA1 CYS 64 H 0.06 0.65 0.36 -0.55 8.50 9.03 2rcyA1 CYS 64 HA 0.08 0.09 0.81 -0.75 4.58 4.80 2rcyA1 CYS 64 HB2 0.04 0.10 0.07 -0.04 2.97 3.14 2rcyA1 CYS 64 HB3 0.07 -0.11 0.32 -0.04 2.97 3.21 2rcyA1 ALA 65 H 0.13 0.30 0.20 -0.55 8.40 8.48 2rcyA1 ALA 65 HA 0.13 0.17 0.81 -0.75 4.34 4.70 2rcyA1 ALA 65 HB3 0.20 0.07 0.12 -0.04 1.41 1.76 2rcyA1 VAL 66 H 0.08 0.05 -0.17 -0.55 8.24 7.65 2rcyA1 VAL 66 HA 0.07 0.12 0.79 -0.75 4.13 4.36 2rcyA1 VAL 66 HB 0.05 -0.07 0.08 -0.04 2.12 2.14 2rcyA1 VAL 66 HG13 0.08 0.01 0.02 -0.04 0.97 1.04 2rcyA1 VAL 66 HG23 0.05 0.01 -0.16 -0.04 0.95 0.82 2rcyA1 LYS 67 H 0.05 0.08 0.14 -0.55 8.42 8.13 2rcyA1 LYS 67 HA 0.05 0.20 0.58 -0.75 4.32 4.39 2rcyA1 LYS 67 HB2 0.03 -0.05 0.16 -0.04 1.87 1.97 2rcyA1 LYS 67 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 2rcyA1 LYS 67 HG2 0.03 0.07 0.09 -0.04 1.46 1.61 2rcyA1 LYS 67 HG3 0.04 0.01 0.09 -0.04 1.46 1.55 2rcyA1 LYS 67 HD2 0.03 0.03 0.05 -0.04 1.69 1.75 2rcyA1 LYS 67 HD3 0.03 -0.02 0.06 -0.04 1.68 1.71 2rcyA1 LYS 67 HE2 0.02 -0.07 0.03 -0.04 2.99 2.94 2rcyA1 LYS 67 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 2rcyA1 PRO 68 HA 0.01 0.09 0.33 -0.51 4.44 4.36 2rcyA1 PRO 68 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2rcyA1 PRO 68 HB3 -0.00 0.12 0.11 -0.04 2.02 2.20 2rcyA1 PRO 68 HG2 0.04 0.13 0.16 -0.04 2.03 2.32 2rcyA1 PRO 68 HG3 0.05 -0.03 0.20 -0.04 2.03 2.20 2rcyA1 PRO 68 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 2rcyA1 PRO 68 HD3 0.05 0.15 0.31 -0.04 3.65 4.12 2rcyA1 ASP 69 H 0.02 0.09 -0.27 -0.55 8.40 7.69 2rcyA1 ASP 69 HA 0.01 0.17 0.48 -0.75 4.63 4.54 2rcyA1 ASP 69 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 2rcyA1 ASP 69 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2rcyA1 ILE 70 H 0.02 0.28 -0.22 -0.55 8.25 7.77 2rcyA1 ILE 70 HA 0.02 0.21 0.93 -0.75 4.18 4.58 2rcyA1 ILE 70 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 2rcyA1 ILE 70 HG12 0.03 -0.08 0.04 -0.04 1.49 1.43 2rcyA1 ILE 70 HG13 0.04 0.21 -0.07 -0.04 1.21 1.35 2rcyA1 ILE 70 HG23 0.02 0.00 -0.05 -0.04 0.93 0.87 2rcyA1 ILE 70 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 2rcyA1 ALA 71 H 0.01 0.27 -0.32 -0.55 8.40 7.82 2rcyA1 ALA 71 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2rcyA1 ALA 71 HB3 0.00 0.08 -0.02 -0.04 1.41 1.44 2rcyA1 GLY 72 H 0.00 0.18 -0.33 -0.55 8.43 7.73 2rcyA1 GLY 72 HA2 -0.01 0.16 0.31 -0.51 4.01 3.96 2rcyA1 GLY 72 HA3 -0.01 0.09 0.20 -0.51 4.01 3.78 2rcyA1 SER 73 H 0.01 0.14 -0.24 -0.55 8.46 7.82 2rcyA1 SER 73 HA 0.01 0.14 0.53 -0.75 4.49 4.42 2rcyA1 SER 73 HB2 0.02 0.01 0.02 -0.04 3.95 3.95 2rcyA1 SER 73 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 2rcyA1 VAL 74 H 0.03 0.35 -0.10 -0.55 8.24 7.97 2rcyA1 VAL 74 HA 0.03 0.01 0.39 -0.75 4.13 3.81 2rcyA1 VAL 74 HB 0.04 0.06 0.12 -0.04 2.12 2.30 2rcyA1 VAL 74 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.86 2rcyA1 VAL 74 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 2rcyA1 LEU 75 H 0.02 0.51 -0.21 -0.55 8.37 8.15 2rcyA1 LEU 75 HA 0.02 0.04 0.42 -0.75 4.35 4.07 2rcyA1 LEU 75 HB2 -0.00 0.13 0.06 -0.04 1.64 1.79 2rcyA1 LEU 75 HB3 0.00 0.09 -0.02 -0.04 1.64 1.67 2rcyA1 LEU 75 HG 0.01 -0.08 0.03 -0.04 1.64 1.57 2rcyA1 LEU 75 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.82 2rcyA1 LEU 75 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 2rcyA1 ASN 76 H 0.01 0.22 -0.43 -0.55 8.53 7.78 2rcyA1 ASN 76 HA -0.00 0.12 0.55 -0.75 4.76 4.67 2rcyA1 ASN 76 HB2 0.00 0.27 0.19 -0.04 2.88 3.31 2rcyA1 ASN 76 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 2rcyA1 ASN 76 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2rcyA1 ASN 76 HD22 -0.01 0.09 0.02 -0.04 7.74 7.79 2rcyA1 ASN 77 H 0.03 0.37 -0.27 -0.55 8.53 8.11 2rcyA1 ASN 77 HA 0.05 0.07 0.58 -0.75 4.76 4.70 2rcyA1 ASN 77 HB2 0.02 0.13 0.13 -0.04 2.88 3.11 2rcyA1 ASN 77 HB3 0.03 -0.12 0.03 -0.04 2.79 2.69 2rcyA1 ASN 77 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.87 2rcyA1 ASN 77 HD22 0.02 -0.07 -0.04 -0.04 7.74 7.60 2rcyA1 ILE 78 H 0.06 0.32 -0.27 -0.55 8.25 7.80 2rcyA1 ILE 78 HA 0.35 0.09 0.68 -0.75 4.18 4.54 2rcyA1 ILE 78 HB 0.09 0.00 0.03 -0.04 1.89 1.97 2rcyA1 ILE 78 HG12 0.03 0.05 0.02 -0.04 1.49 1.56 2rcyA1 ILE 78 HG13 0.04 0.22 -0.23 -0.04 1.21 1.20 2rcyA1 ILE 78 HG23 -0.00 0.00 -0.25 -0.04 0.93 0.63 2rcyA1 ILE 78 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.73 2rcyA1 LYS 79 H 0.03 0.15 -0.62 -0.55 8.42 7.43 2rcyA1 LYS 79 HA -0.01 0.08 0.35 -0.75 4.32 3.98 2rcyA1 LYS 79 HB2 -0.01 0.06 0.22 -0.04 1.87 2.10 2rcyA1 LYS 79 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.79 2rcyA1 LYS 79 HG2 -0.04 -0.07 -0.07 -0.04 1.46 1.24 2rcyA1 LYS 79 HG3 -0.02 0.08 0.14 -0.04 1.46 1.62 2rcyA1 LYS 79 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.69 2rcyA1 LYS 79 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 2rcyA1 LYS 79 HE2 -0.02 0.06 -0.24 -0.04 2.99 2.74 2rcyA1 LYS 79 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 2rcyA1 PRO 80 HA -0.16 0.12 0.57 -0.51 4.44 4.46 2rcyA1 PRO 80 HB2 -0.43 -0.00 0.03 -0.04 2.28 1.83 2rcyA1 PRO 80 HB3 -0.23 -0.01 0.06 -0.04 2.02 1.80 2rcyA1 PRO 80 HG2 -1.33 0.04 -0.08 -0.04 2.03 0.62 2rcyA1 PRO 80 HG3 -0.36 -0.00 0.01 -0.04 2.03 1.64 2rcyA1 PRO 80 HD2 -0.14 0.11 -0.37 -0.04 3.68 3.23 2rcyA1 PRO 80 HD3 -0.13 0.15 0.02 -0.04 3.65 3.64 2rcyA1 TYR 81 H -0.07 0.42 -0.48 -0.55 8.29 7.61 2rcyA1 TYR 81 HA -0.03 0.11 0.64 -0.75 4.56 4.53 2rcyA1 TYR 81 HB2 -0.04 0.07 -0.02 -0.04 3.06 3.03 2rcyA1 TYR 81 HB3 -0.04 0.03 -0.03 -0.04 2.98 2.90 2rcyA1 TYR 81 HD2 -0.04 0.01 0.00 -0.04 7.15 7.09 2rcyA1 TYR 81 HE2 -0.04 0.09 0.01 -0.04 6.85 6.87 2rcyA1 LEU 82 H 0.00 0.24 -0.36 -0.55 8.37 7.71 2rcyA1 LEU 82 HA 0.02 0.24 0.56 -0.75 4.35 4.41 2rcyA1 LEU 82 HB2 -0.00 0.14 0.04 -0.04 1.64 1.78 2rcyA1 LEU 82 HB3 -0.00 -0.08 0.11 -0.04 1.64 1.62 2rcyA1 LEU 82 HG 0.04 0.11 -0.16 -0.04 1.64 1.59 2rcyA1 LEU 82 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 2rcyA1 LEU 82 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2rcyA1 SER 83 H -0.01 0.16 -0.48 -0.55 8.46 7.59 2rcyA1 SER 83 HA -0.02 -0.04 0.36 -0.75 4.49 4.04 2rcyA1 SER 83 HB2 -0.02 0.05 0.07 -0.04 3.95 4.01 2rcyA1 SER 83 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 2rcyA1 SER 84 H -0.02 0.10 0.22 -0.55 8.46 8.22 2rcyA1 SER 84 HA -0.02 -0.05 0.36 -0.75 4.49 4.03 2rcyA1 LYS 85 H -0.02 0.38 -0.47 -0.55 8.42 7.75 2rcyA1 LYS 85 HA -0.05 0.13 0.81 -0.75 4.32 4.45 2rcyA1 LYS 85 HB2 -0.02 -0.06 -0.11 -0.04 1.87 1.64 2rcyA1 LYS 85 HB3 -0.04 0.12 0.03 -0.04 1.79 1.85 2rcyA1 LYS 85 HG2 -0.05 -0.08 -0.10 -0.04 1.46 1.19 2rcyA1 LYS 85 HG3 -0.02 0.16 -0.29 -0.04 1.46 1.26 2rcyA1 LYS 85 HD2 -0.01 0.12 0.06 -0.04 1.69 1.82 2rcyA1 LYS 85 HD3 -0.04 0.18 0.05 -0.04 1.68 1.83 2rcyA1 LYS 85 HE2 -0.05 -0.18 -0.06 -0.04 2.99 2.66 2rcyA1 LYS 85 HE3 -0.01 -0.12 -0.00 -0.04 2.99 2.81 2rcyA1 LEU 86 H -0.07 0.51 0.32 -0.55 8.37 8.58 2rcyA1 LEU 86 HA -0.02 0.12 0.89 -0.75 4.35 4.58 2rcyA1 LEU 86 HB2 -0.07 -0.04 0.06 -0.04 1.64 1.55 2rcyA1 LEU 86 HB3 -0.08 0.01 0.20 -0.04 1.64 1.72 2rcyA1 LEU 86 HG -0.00 0.04 -0.34 -0.04 1.64 1.29 2rcyA1 LEU 86 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 2rcyA1 LEU 86 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 2rcyA1 LEU 87 H 0.01 0.66 0.34 -0.55 8.37 8.83 2rcyA1 LEU 87 HA -0.00 0.20 1.03 -0.75 4.35 4.82 2rcyA1 LEU 87 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 2rcyA1 LEU 87 HB3 0.02 0.05 0.20 -0.04 1.64 1.87 2rcyA1 LEU 87 HG 0.03 -0.06 -0.32 -0.04 1.64 1.24 2rcyA1 LEU 87 HD13 0.01 0.02 -0.09 -0.04 0.93 0.84 2rcyA1 LEU 87 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2rcyA1 ILE 88 H 0.01 0.85 0.37 -0.55 8.25 8.93 2rcyA1 ILE 88 HA 0.10 0.30 1.14 -0.75 4.18 4.96 2rcyA1 ILE 88 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 2rcyA1 ILE 88 HG12 0.10 0.01 -0.12 -0.04 1.49 1.43 2rcyA1 ILE 88 HG13 0.07 -0.09 0.07 -0.04 1.21 1.23 2rcyA1 ILE 88 HG23 0.04 0.02 -0.20 -0.04 0.93 0.74 2rcyA1 ILE 88 HD13 0.26 -0.00 -0.28 -0.04 0.88 0.81 2rcyA1 SER 89 H 0.18 0.61 0.42 -0.55 8.46 9.13 2rcyA1 SER 89 HA 0.12 0.07 1.13 -0.75 4.49 5.05 2rcyA1 SER 89 HB2 0.05 0.02 0.00 -0.04 3.95 3.98 2rcyA1 SER 89 HB3 0.12 0.02 0.16 -0.04 3.93 4.18 2rcyA1 ILE 90 H 0.17 0.42 0.28 -0.55 8.25 8.57 2rcyA1 ILE 90 HA 0.24 0.62 1.01 -0.75 4.18 5.31 2rcyA1 ILE 90 HB 0.15 -0.01 0.22 -0.04 1.89 2.21 2rcyA1 ILE 90 HG12 0.17 0.04 -0.06 -0.04 1.49 1.60 2rcyA1 ILE 90 HG13 0.15 0.02 -0.07 -0.04 1.21 1.26 2rcyA1 ILE 90 HG23 0.17 -0.01 -0.19 -0.04 0.93 0.87 2rcyA1 ILE 90 HD13 0.16 -0.03 -0.03 -0.04 0.88 0.94 2rcyA1 CYS 91 H 0.17 -0.01 -0.02 -0.55 8.50 8.10 2rcyA1 CYS 91 HA 0.13 0.02 0.46 -0.75 4.58 4.44 2rcyA1 CYS 91 HB2 -0.01 0.01 0.08 -0.04 2.97 3.02 2rcyA1 CYS 91 HB3 0.02 -0.02 -0.01 -0.04 2.97 2.93 2rcyA1 GLY 92 H 0.13 0.06 0.22 -0.55 8.43 8.30 2rcyA1 GLY 92 HA2 0.34 0.11 0.51 -0.51 4.01 4.46 2rcyA1 GLY 92 HA3 0.15 0.00 0.35 -0.51 4.01 4.00 2rcyA1 GLY 93 H 0.45 0.15 0.10 -0.55 8.43 8.58 2rcyA1 GLY 93 HA2 0.16 0.16 0.50 -0.51 4.01 4.32 2rcyA1 GLY 93 HA3 0.06 0.13 0.59 -0.51 4.01 4.28 2rcyA1 LEU 94 H -0.12 0.21 -0.79 -0.55 8.37 7.13 2rcyA1 LEU 94 HA -0.28 0.03 0.40 -0.75 4.35 3.74 2rcyA1 LEU 94 HB2 -0.28 0.00 0.01 -0.04 1.64 1.33 2rcyA1 LEU 94 HB3 -0.27 0.00 -0.07 -0.04 1.64 1.26 2rcyA1 LEU 94 HG -0.08 0.06 -0.04 -0.04 1.64 1.54 2rcyA1 LEU 94 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.82 2rcyA1 LEU 94 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 2rcyA1 ASN 95 H -0.42 0.23 0.31 -0.55 8.53 8.11 2rcyA1 ASN 95 HA -1.61 0.20 0.55 -0.75 4.76 3.14 2rcyA1 ASN 95 HB2 -0.05 -0.23 0.20 -0.04 2.88 2.76 2rcyA1 ASN 95 HB3 -0.12 0.17 0.12 -0.04 2.79 2.93 2rcyA1 ASN 95 HD21 -0.04 0.34 0.21 -0.04 7.03 7.49 2rcyA1 ASN 95 HD22 -0.01 0.09 0.16 -0.04 7.74 7.94 2rcyA1 ILE 96 H -0.01 0.17 0.14 -0.55 8.25 8.00 2rcyA1 ILE 96 HA -0.06 0.13 0.30 -0.75 4.18 3.80 2rcyA1 ILE 96 HB 0.06 -0.04 0.10 -0.04 1.89 1.97 2rcyA1 ILE 96 HG12 0.14 0.06 -0.08 -0.04 1.49 1.57 2rcyA1 ILE 96 HG13 0.24 0.01 0.05 -0.04 1.21 1.46 2rcyA1 ILE 96 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 2rcyA1 ILE 96 HD13 0.15 -0.01 -0.24 -0.04 0.88 0.74 2rcyA1 GLY 97 H -0.04 0.09 -0.12 -0.55 8.43 7.81 2rcyA1 GLY 97 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 2rcyA1 GLY 97 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 2rcyA1 LYS 98 H -0.12 0.11 -0.25 -0.55 8.42 7.60 2rcyA1 LYS 98 HA -0.06 0.08 0.50 -0.75 4.32 4.08 2rcyA1 LYS 98 HB2 -0.17 0.00 0.06 -0.04 1.87 1.72 2rcyA1 LYS 98 HB3 -0.11 0.01 -0.08 -0.04 1.79 1.57 2rcyA1 LYS 98 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.29 2rcyA1 LYS 98 HG3 -0.09 0.07 -0.02 -0.04 1.46 1.38 2rcyA1 LYS 98 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.53 2rcyA1 LYS 98 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2rcyA1 LYS 98 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2rcyA1 LYS 98 HE3 -0.04 0.17 -0.08 -0.04 2.99 3.01 2rcyA1 LEU 99 H -0.14 0.40 -0.25 -0.55 8.37 7.83 2rcyA1 LEU 99 HA -0.08 0.08 0.45 -0.75 4.35 4.04 2rcyA1 LEU 99 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.51 2rcyA1 LEU 99 HB3 -0.06 -0.01 -0.08 -0.04 1.64 1.45 2rcyA1 LEU 99 HG -0.28 0.08 -0.24 -0.04 1.64 1.16 2rcyA1 LEU 99 HD13 -0.23 -0.03 -0.21 -0.04 0.93 0.42 2rcyA1 LEU 99 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.64 2rcyA1 GLU 100 H -0.05 0.70 -0.03 -0.55 8.60 8.68 2rcyA1 GLU 100 HA -0.02 0.13 0.34 -0.75 4.29 3.99 2rcyA1 GLU 100 HB2 -0.02 0.07 0.08 -0.04 2.09 2.17 2rcyA1 GLU 100 HB3 -0.01 -0.13 -0.07 -0.04 1.99 1.73 2rcyA1 GLU 100 HG2 -0.00 0.08 -0.00 -0.04 2.34 2.37 2rcyA1 GLU 100 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2rcyA1 GLU 101 H -0.04 0.20 -0.68 -0.55 8.60 7.53 2rcyA1 GLU 101 HA -0.02 -0.00 0.41 -0.75 4.29 3.92 2rcyA1 GLU 101 HB2 -0.03 0.12 0.12 -0.04 2.09 2.26 2rcyA1 GLU 101 HB3 -0.04 0.18 0.13 -0.04 1.99 2.23 2rcyA1 GLU 101 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 2rcyA1 GLU 101 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.25 2rcyA1 VAL 103 HA -0.01 -0.06 0.25 -0.75 4.13 3.55 2rcyA1 VAL 103 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 2rcyA1 VAL 103 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.94 2rcyA1 VAL 103 HG23 -0.01 0.08 -0.07 -0.04 0.95 0.91 2rcyA1 GLY 104 H -0.02 0.35 -0.19 -0.55 8.43 8.04 2rcyA1 GLY 104 HA2 -0.02 0.00 0.37 -0.51 4.01 3.86 2rcyA1 GLY 104 HA3 -0.02 0.11 0.86 -0.51 4.01 4.44 2rcyA1 SER 105 H -0.01 0.14 0.18 -0.55 8.46 8.21 2rcyA1 SER 105 HA -0.00 0.10 0.48 -0.75 4.49 4.31 2rcyA1 GLU 106 H -0.01 0.05 -0.27 -0.55 8.60 7.83 2rcyA1 GLU 106 HA -0.00 0.06 0.46 -0.75 4.29 4.05 2rcyA1 GLU 106 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2rcyA1 GLU 106 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 2rcyA1 GLU 106 HG2 -0.02 0.11 -0.29 -0.04 2.34 2.10 2rcyA1 GLU 106 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 2rcyA1 ASN 107 H -0.01 0.24 -0.41 -0.55 8.53 7.80 2rcyA1 ASN 107 HA -0.01 0.08 0.47 -0.75 4.76 4.56 2rcyA1 ASN 107 HB2 -0.00 0.14 -0.09 -0.04 2.88 2.88 2rcyA1 ASN 107 HB3 -0.00 0.03 -0.05 -0.04 2.79 2.73 2rcyA1 ASN 107 HD21 -0.02 0.11 0.00 -0.04 7.03 7.08 2rcyA1 ASN 107 HD22 -0.01 0.06 -0.27 -0.04 7.74 7.48 2rcyA1 LYS 108 H -0.00 0.34 0.16 -0.55 8.42 8.37 2rcyA1 LYS 108 HA 0.02 -0.04 0.66 -0.75 4.32 4.21 2rcyA1 LYS 108 HB2 -0.00 0.28 0.21 -0.04 1.87 2.32 2rcyA1 LYS 108 HB3 0.01 -0.11 -0.05 -0.04 1.79 1.60 2rcyA1 LYS 108 HG2 0.01 0.14 -0.20 -0.04 1.46 1.37 2rcyA1 LYS 108 HG3 -0.00 0.00 -0.07 -0.04 1.46 1.36 2rcyA1 LYS 108 HD2 -0.02 0.12 -0.23 -0.04 1.69 1.52 2rcyA1 LYS 108 HD3 -0.01 -0.14 -0.07 -0.04 1.68 1.43 2rcyA1 LYS 108 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 2rcyA1 LYS 108 HE3 0.01 0.13 0.09 -0.04 2.99 3.17 2rcyA1 ILE 109 H 0.04 0.08 0.12 -0.55 8.25 7.94 2rcyA1 ILE 109 HA 0.05 0.40 1.06 -0.75 4.18 4.94 2rcyA1 ILE 109 HB 0.04 -0.14 0.08 -0.04 1.89 1.83 2rcyA1 ILE 109 HG12 0.01 0.08 -0.22 -0.04 1.49 1.33 2rcyA1 ILE 109 HG13 0.02 -0.11 -0.72 -0.04 1.21 0.35 2rcyA1 ILE 109 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 2rcyA1 ILE 109 HD13 -0.00 0.02 -0.20 -0.04 0.88 0.66 2rcyA1 VAL 110 H 0.10 0.76 0.38 -0.55 8.24 8.93 2rcyA1 VAL 110 HA 0.19 0.11 1.07 -0.75 4.13 4.74 2rcyA1 VAL 110 HB 0.14 -0.07 -0.09 -0.04 2.12 2.06 2rcyA1 VAL 110 HG13 0.08 0.01 -0.04 -0.04 0.97 0.97 2rcyA1 VAL 110 HG23 0.21 0.01 -0.23 -0.04 0.95 0.90 2rcyA1 TRP 111 H 0.34 0.65 0.35 -0.55 7.97 8.76 2rcyA1 TRP 111 HA 0.05 0.20 1.05 -0.75 4.62 5.17 2rcyA1 TRP 111 HB2 0.04 -0.06 0.01 -0.04 3.23 3.18 2rcyA1 TRP 111 HB3 0.05 -0.11 0.22 -0.04 3.23 3.34 2rcyA1 TRP 111 HD1 0.04 0.37 0.03 -0.04 7.22 7.62 2rcyA1 TRP 111 HE1 0.03 0.26 -0.19 -0.04 10.20 10.26 2rcyA1 TRP 111 HE3 0.02 -0.16 0.04 -0.04 7.59 7.45 2rcyA1 TRP 111 HZ2 0.02 -0.24 -0.11 -0.04 7.44 7.06 2rcyA1 TRP 111 HZ3 0.01 0.01 0.02 -0.04 7.13 7.13 2rcyA1 TRP 111 HH2 0.01 0.04 -0.10 -0.04 7.19 7.10 2rcyA1 VAL 112 H 0.22 0.51 0.21 -0.55 8.24 8.64 2rcyA1 VAL 112 HA -0.09 0.26 0.82 -0.75 4.13 4.37 2rcyA1 VAL 112 HB -0.09 0.01 -0.07 -0.04 2.12 1.94 2rcyA1 VAL 112 HG13 -0.78 0.01 -0.11 -0.04 0.97 0.05 2rcyA1 VAL 112 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.62 2rcyA1 PRO 114 HA -0.16 0.07 0.28 -0.51 4.44 4.12 2rcyA1 PRO 114 HB2 0.14 -0.01 -0.04 -0.04 2.28 2.33 2rcyA1 PRO 114 HB3 0.40 -0.03 -0.07 -0.04 2.02 2.29 2rcyA1 PRO 114 HG2 0.10 -0.05 -0.06 -0.04 2.03 1.99 2rcyA1 PRO 114 HG3 0.16 -0.02 -0.15 -0.04 2.03 1.99 2rcyA1 PRO 114 HD2 0.05 0.00 0.42 -0.04 3.68 4.11 2rcyA1 PRO 114 HD3 0.05 0.22 2.39 -0.04 3.65 6.26 2rcyA1 ASN 115 H -0.33 0.15 0.19 -0.55 8.53 7.99 2rcyA1 ASN 115 HA -0.07 0.18 0.48 -0.75 4.76 4.60 2rcyA1 ASN 115 HB2 -0.12 -0.11 0.28 -0.04 2.88 2.89 2rcyA1 ASN 115 HB3 -0.14 0.30 0.25 -0.04 2.79 3.15 2rcyA1 ASN 115 HD21 -0.18 -0.06 0.10 -0.04 7.03 6.85 2rcyA1 ASN 115 HD22 -0.16 0.43 0.17 -0.04 7.74 8.15 2rcyA1 THR 116 H -0.02 0.20 0.17 -0.55 8.28 8.08 2rcyA1 THR 116 HA 0.03 0.06 0.30 -0.75 4.39 4.03 2rcyA1 THR 116 HB 0.06 -0.00 0.07 -0.04 4.32 4.40 2rcyA1 THR 116 HG23 0.04 0.02 0.06 -0.04 1.22 1.30 2rcyA1 PRO 117 HA 0.03 0.03 0.40 -0.51 4.44 4.40 2rcyA1 PRO 117 HB2 -0.08 0.11 -0.28 -0.04 2.28 2.00 2rcyA1 PRO 117 HB3 -0.03 0.09 -0.02 -0.04 2.02 2.02 2rcyA1 PRO 117 HG2 -0.11 0.10 0.03 -0.04 2.03 2.01 2rcyA1 PRO 117 HG3 -0.05 0.01 0.04 -0.04 2.03 1.99 2rcyA1 PRO 117 HD2 -0.09 0.03 -0.19 -0.04 3.68 3.38 2rcyA1 PRO 117 HD3 -0.02 0.04 0.11 -0.04 3.65 3.74 2rcyA1 CYS 118 H -0.01 0.36 -0.60 -0.55 8.50 7.70 2rcyA1 CYS 118 HA 0.10 0.06 0.55 -0.75 4.58 4.54 2rcyA1 CYS 118 HB2 0.38 0.08 0.07 -0.04 2.97 3.45 2rcyA1 CYS 118 HB3 0.11 -0.07 0.09 -0.04 2.97 3.05 2rcyA1 LEU 119 H 0.06 0.51 -0.12 -0.55 8.37 8.27 2rcyA1 LEU 119 HA 0.07 0.13 0.51 -0.75 4.35 4.30 2rcyA1 LEU 119 HB2 0.05 -0.03 0.20 -0.04 1.64 1.82 2rcyA1 LEU 119 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 2rcyA1 LEU 119 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 2rcyA1 LEU 119 HD13 0.07 -0.02 0.02 -0.04 0.93 0.97 2rcyA1 LEU 119 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 2rcyA1 VAL 120 H 0.04 0.20 -0.28 -0.55 8.24 7.65 2rcyA1 VAL 120 HA 0.03 0.20 0.79 -0.75 4.13 4.40 2rcyA1 VAL 120 HB 0.03 0.01 0.16 -0.04 2.12 2.27 2rcyA1 VAL 120 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2rcyA1 VAL 120 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 2rcyA1 GLY 121 H 0.06 0.40 -0.57 -0.55 8.43 7.77 2rcyA1 GLY 121 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 2rcyA1 GLY 121 HA3 0.05 0.06 0.34 -0.51 4.01 3.94 2rcyA1 GLU 122 H 0.05 0.33 -0.17 -0.55 8.60 8.26 2rcyA1 GLU 122 HA 0.04 0.19 0.71 -0.75 4.29 4.48 2rcyA1 GLU 122 HB2 0.02 0.10 -0.23 -0.04 2.09 1.93 2rcyA1 GLU 122 HB3 0.01 -0.11 0.03 -0.04 1.99 1.88 2rcyA1 GLU 122 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 2rcyA1 GLU 122 HG3 0.00 -0.05 0.03 -0.04 2.34 2.29 2rcyA1 GLY 123 H 0.08 0.65 0.01 -0.55 8.43 8.62 2rcyA1 GLY 123 HA2 -0.21 -0.09 0.25 -0.51 4.01 3.45 2rcyA1 GLY 123 HA3 -0.32 0.06 0.23 -0.51 4.01 3.47 2rcyA1 SER 124 H -0.43 0.11 0.15 -0.55 8.46 7.74 2rcyA1 SER 124 HA -0.16 0.27 0.96 -0.75 4.49 4.80 2rcyA1 SER 124 HB2 -0.12 0.04 0.02 -0.04 3.95 3.85 2rcyA1 SER 124 HB3 -0.18 -0.01 0.10 -0.04 3.93 3.80 2rcyA1 PHE 125 H 0.11 0.72 0.29 -0.55 8.34 8.90 2rcyA1 PHE 125 HA -0.09 0.16 0.97 -0.75 4.62 4.90 2rcyA1 PHE 125 HB2 -0.05 -0.07 -0.10 -0.04 3.15 2.89 2rcyA1 PHE 125 HB3 -0.27 0.02 -0.06 -0.04 3.06 2.70 2rcyA1 PHE 125 HD2 -0.12 0.04 -0.38 -0.04 7.28 6.78 2rcyA1 PHE 125 HE2 0.12 0.06 -0.29 -0.04 7.38 7.23 2rcyA1 PHE 125 HZ 0.17 0.07 -0.16 -0.04 7.32 7.36 2rcyA1 ILE 126 H -0.01 0.28 0.21 -0.55 8.25 8.18 2rcyA1 ILE 126 HA 0.09 0.26 0.76 -0.75 4.18 4.54 2rcyA1 ILE 126 HB -0.11 0.00 -0.00 -0.04 1.89 1.74 2rcyA1 ILE 126 HG12 -0.21 0.04 -0.03 -0.04 1.49 1.25 2rcyA1 ILE 126 HG13 -0.19 -0.06 -0.17 -0.04 1.21 0.76 2rcyA1 ILE 126 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 2rcyA1 ILE 126 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.51 2rcyA1 TYR 127 H -0.04 0.44 0.37 -0.55 8.29 8.51 2rcyA1 TYR 127 HA -0.19 0.38 0.90 -0.75 4.56 4.89 2rcyA1 TYR 127 HB2 -0.05 0.05 -0.10 -0.04 3.06 2.91 2rcyA1 TYR 127 HB3 -0.12 -0.04 -0.33 -0.04 2.98 2.45 2rcyA1 TYR 127 HD2 0.01 0.06 -0.31 -0.04 7.15 6.86 2rcyA1 TYR 127 HE2 0.03 -0.02 -0.25 -0.04 6.85 6.57 2rcyA1 CYS 128 H 0.10 0.56 0.35 -0.55 8.50 8.96 2rcyA1 CYS 128 HA -0.16 0.13 0.63 -0.75 4.58 4.43 2rcyA1 CYS 128 HB2 0.04 -0.08 0.16 -0.04 2.97 3.04 2rcyA1 CYS 128 HB3 -0.06 0.23 -0.08 -0.04 2.97 3.02 2rcyA1 SER 129 H 0.06 0.26 0.25 -0.55 8.46 8.48 2rcyA1 SER 129 HA 0.16 0.17 1.10 -0.75 4.49 5.16 2rcyA1 SER 129 HB2 0.13 0.02 0.11 -0.04 3.95 4.16 2rcyA1 SER 129 HB3 0.24 -0.02 -0.14 -0.04 3.93 3.97 2rcyA1 ASN 130 H 0.09 0.57 0.35 -0.55 8.53 8.99 2rcyA1 ASN 130 HA 0.05 0.11 0.65 -0.75 4.76 4.81 2rcyA1 ASN 130 HB2 0.03 -0.08 0.28 -0.04 2.88 3.07 2rcyA1 ASN 130 HB3 0.05 0.04 0.19 -0.04 2.79 3.03 2rcyA1 ASN 130 HD21 0.02 0.57 0.22 -0.04 7.03 7.79 2rcyA1 ASN 130 HD22 0.02 0.03 0.12 -0.04 7.74 7.87 2rcyA1 LYS 131 H 0.03 0.16 0.22 -0.55 8.42 8.27 2rcyA1 LYS 131 HA 0.03 0.12 0.46 -0.75 4.32 4.17 2rcyA1 LYS 131 HB2 0.02 -0.04 0.18 -0.04 1.87 1.99 2rcyA1 LYS 131 HB3 0.02 0.08 0.09 -0.04 1.79 1.93 2rcyA1 LYS 131 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 2rcyA1 LYS 131 HG3 0.02 -0.01 0.09 -0.04 1.46 1.51 2rcyA1 ASN 132 H 0.03 0.05 -0.13 -0.55 8.53 7.93 2rcyA1 ASN 132 HA 0.02 0.13 0.41 -0.75 4.76 4.57 2rcyA1 ASN 132 HB2 0.02 0.10 -0.00 -0.04 2.88 2.96 2rcyA1 ASN 132 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 2rcyA1 ASN 132 HD21 0.00 -0.02 0.14 -0.04 7.03 7.11 2rcyA1 ASN 132 HD22 0.01 0.37 -0.26 -0.04 7.74 7.81 2rcyA1 VAL 133 H 0.04 0.18 -0.41 -0.55 8.24 7.50 2rcyA1 VAL 133 HA 0.04 0.06 0.67 -0.75 4.13 4.15 2rcyA1 VAL 133 HB 0.08 0.09 0.03 -0.04 2.12 2.28 2rcyA1 VAL 133 HG13 0.10 -0.00 -0.22 -0.04 0.97 0.80 2rcyA1 VAL 133 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.75 2rcyA1 ASN 134 H 0.04 0.10 0.15 -0.55 8.53 8.27 2rcyA1 ASN 134 HA 0.04 0.29 0.70 -0.75 4.76 5.04 2rcyA1 ASN 134 HB2 0.03 -0.16 0.20 -0.04 2.88 2.91 2rcyA1 ASN 134 HB3 0.03 0.17 0.03 -0.04 2.79 2.98 2rcyA1 ASN 134 HD21 0.01 0.07 0.03 -0.04 7.03 7.10 2rcyA1 ASN 134 HD22 0.02 0.09 0.04 -0.04 7.74 7.85 2rcyA1 SER 135 H 0.04 0.21 0.16 -0.55 8.46 8.32 2rcyA1 SER 135 HA 0.06 0.13 0.41 -0.75 4.49 4.32 2rcyA1 SER 135 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 2rcyA1 SER 135 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 2rcyA1 THR 136 H 0.05 0.09 -0.10 -0.55 8.28 7.77 2rcyA1 THR 136 HA 0.07 0.16 0.52 -0.75 4.39 4.38 2rcyA1 THR 136 HB 0.12 0.10 0.04 -0.04 4.32 4.54 2rcyA1 THR 136 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 2rcyA1 ASP 137 H 0.07 0.04 -0.33 -0.55 8.40 7.64 2rcyA1 ASP 137 HA 0.10 0.17 0.57 -0.75 4.63 4.71 2rcyA1 ASP 137 HB2 0.05 0.05 0.07 -0.04 2.71 2.85 2rcyA1 ASP 137 HB3 0.04 0.04 -0.06 -0.04 2.70 2.68 2rcyA1 LYS 138 H 0.08 0.44 -0.15 -0.55 8.42 8.24 2rcyA1 LYS 138 HA 0.05 0.03 0.36 -0.75 4.32 4.01 2rcyA1 LYS 138 HB2 0.09 0.06 0.06 -0.04 1.87 2.04 2rcyA1 LYS 138 HB3 0.16 -0.02 -0.04 -0.04 1.79 1.85 2rcyA1 LYS 138 HG2 0.27 -0.04 -0.10 -0.04 1.46 1.54 2rcyA1 LYS 138 HG3 0.12 0.14 -0.14 -0.04 1.46 1.55 2rcyA1 LYS 138 HD2 0.10 -0.04 -0.13 -0.04 1.69 1.57 2rcyA1 LYS 138 HD3 0.17 -0.03 -0.08 -0.04 1.68 1.70 2rcyA1 LYS 138 HE2 0.15 -0.06 -0.10 -0.04 2.99 2.94 2rcyA1 LYS 138 HE3 0.09 0.17 -0.18 -0.04 2.99 3.04 2rcyA1 LYS 139 H 0.06 0.29 -0.41 -0.55 8.42 7.80 2rcyA1 LYS 139 HA -0.01 0.04 0.50 -0.75 4.32 4.09 2rcyA1 TYR 140 H 0.17 0.28 -0.31 -0.55 8.29 7.87 2rcyA1 TYR 140 HA -0.06 0.10 0.45 -0.75 4.56 4.30 2rcyA1 TYR 140 HB2 -0.04 0.08 0.18 -0.04 3.06 3.23 2rcyA1 TYR 140 HB3 -0.07 -0.02 -0.08 -0.04 2.98 2.77 2rcyA1 TYR 140 HD2 -0.04 0.14 0.04 -0.04 7.15 7.24 2rcyA1 TYR 140 HE2 -0.03 -0.05 0.02 -0.04 6.85 6.76 2rcyA1 VAL 141 H 0.03 0.42 -0.21 -0.55 8.24 7.93 2rcyA1 VAL 141 HA -0.04 0.05 0.32 -0.75 4.13 3.71 2rcyA1 VAL 141 HB -0.21 0.03 0.05 -0.04 2.12 1.94 2rcyA1 VAL 141 HG13 -0.41 -0.01 -0.26 -0.04 0.97 0.24 2rcyA1 VAL 141 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.84 2rcyA1 ASN 142 H -0.06 0.59 -0.20 -0.55 8.53 8.31 2rcyA1 ASN 142 HA -0.02 -0.03 0.30 -0.75 4.76 4.25 2rcyA1 ASN 142 HB2 -0.01 0.14 0.15 -0.04 2.88 3.11 2rcyA1 ASN 142 HB3 -0.01 0.00 -0.07 -0.04 2.79 2.67 2rcyA1 ASN 142 HD21 0.09 -0.04 -0.06 -0.04 7.03 6.98 2rcyA1 ASN 142 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 2rcyA1 ASP 143 H -0.08 0.47 -0.30 -0.55 8.40 7.93 2rcyA1 ASP 143 HA -0.07 0.03 0.33 -0.75 4.63 4.16 2rcyA1 ASP 143 HB2 -0.15 0.08 0.04 -0.04 2.71 2.64 2rcyA1 ASP 143 HB3 -0.11 0.00 -0.02 -0.04 2.70 2.53 2rcyA1 ILE 144 H -0.19 0.40 -0.32 -0.55 8.25 7.59 2rcyA1 ILE 144 HA -0.22 0.07 0.40 -0.75 4.18 3.67 2rcyA1 ILE 144 HB -0.58 0.10 0.08 -0.04 1.89 1.45 2rcyA1 ILE 144 HG12 -0.16 -0.04 -0.06 -0.04 1.49 1.18 2rcyA1 ILE 144 HG13 -0.12 0.08 -0.01 -0.04 1.21 1.12 2rcyA1 ILE 144 HG23 -0.88 -0.03 -0.22 -0.04 0.93 -0.24 2rcyA1 ILE 144 HD13 -0.12 -0.03 -0.15 -0.04 0.88 0.54 2rcyA1 PHE 145 H -0.24 0.38 -0.24 -0.55 8.34 7.68 2rcyA1 PHE 145 HA -0.46 0.13 0.45 -0.75 4.62 3.99 2rcyA1 PHE 145 HB2 -0.48 0.05 -0.11 -0.04 3.15 2.57 2rcyA1 PHE 145 HB3 -1.78 -0.06 -0.20 -0.04 3.06 0.98 2rcyA1 PHE 145 HD2 -0.61 0.11 -0.15 -0.04 7.28 6.59 2rcyA1 PHE 145 HE2 -0.08 -0.03 -0.15 -0.04 7.38 7.07 2rcyA1 PHE 145 HZ -0.04 -0.01 -0.17 -0.04 7.32 7.06 2rcyA1 ASN 146 H -0.05 0.55 -0.10 -0.55 8.53 8.39 2rcyA1 ASN 146 HA 0.07 0.26 0.56 -0.75 4.76 4.90 2rcyA1 ASN 146 HB2 -0.02 0.18 0.10 -0.04 2.88 3.10 2rcyA1 ASN 146 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 2rcyA1 ASN 146 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 2rcyA1 ASN 146 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 2rcyA1 SER 147 H -0.05 0.18 -0.62 -0.55 8.46 7.42 2rcyA1 SER 147 HA 0.00 0.08 0.57 -0.75 4.49 4.39 2rcyA1 SER 147 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 2rcyA1 SER 147 HB3 -0.05 0.16 0.07 -0.04 3.93 4.07 2rcyA1 CYS 148 H 0.06 0.15 -0.45 -0.55 8.50 7.72 2rcyA1 CYS 148 HA 0.09 0.23 0.79 -0.75 4.58 4.94 2rcyA1 CYS 148 HB2 0.15 0.03 0.22 -0.04 2.97 3.33 2rcyA1 CYS 148 HB3 0.08 0.21 -0.19 -0.04 2.97 3.02 2rcyA1 GLY 149 H 0.16 0.30 -0.26 -0.55 8.43 8.09 2rcyA1 GLY 149 HA2 0.15 0.03 0.12 -0.51 4.01 3.80 2rcyA1 GLY 149 HA3 0.41 0.04 0.53 -0.51 4.01 4.47 2rcyA1 ILE 150 H 0.19 0.58 0.20 -0.55 8.25 8.68 2rcyA1 ILE 150 HA 0.10 0.16 0.92 -0.75 4.18 4.61 2rcyA1 ILE 150 HB 0.09 -0.03 0.12 -0.04 1.89 2.02 2rcyA1 ILE 150 HG12 0.04 0.04 -0.03 -0.04 1.49 1.49 2rcyA1 ILE 150 HG13 0.07 0.01 -0.41 -0.04 1.21 0.84 2rcyA1 ILE 150 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.68 2rcyA1 ILE 150 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2rcyA1 ILE 151 H 0.05 0.22 0.06 -0.55 8.25 8.03 2rcyA1 ILE 151 HA 0.24 0.25 0.97 -0.75 4.18 4.90 2rcyA1 ILE 151 HB 0.08 -0.00 -0.29 -0.04 1.89 1.64 2rcyA1 ILE 151 HG12 0.29 -0.03 -0.41 -0.04 1.49 1.30 2rcyA1 ILE 151 HG13 0.21 -0.02 -0.29 -0.04 1.21 1.07 2rcyA1 ILE 151 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 2rcyA1 ILE 151 HD13 -0.24 -0.00 -0.29 -0.04 0.88 0.31 2rcyA1 HIS 152 H 0.24 0.56 0.23 -0.55 8.41 8.90 2rcyA1 HIS 152 HA 0.06 0.15 0.87 -0.75 4.63 4.96 2rcyA1 HIS 152 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 2rcyA1 HIS 152 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.14 2rcyA1 HIS 152 HD2 0.03 0.12 -0.13 -0.04 6.97 6.95 2rcyA1 HIS 152 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2rcyA1 GLU 153 H 0.03 0.18 0.13 -0.55 8.60 8.39 2rcyA1 GLU 153 HA -0.61 0.23 1.02 -0.75 4.29 4.18 2rcyA1 GLU 153 HB2 -0.31 -0.01 0.03 -0.04 2.09 1.75 2rcyA1 GLU 153 HB3 -0.14 -0.04 0.14 -0.04 1.99 1.91 2rcyA1 GLU 153 HG2 -0.30 0.02 -0.14 -0.04 2.34 1.87 2rcyA1 GLU 153 HG3 -1.00 0.08 0.01 -0.04 2.34 1.39 2rcyA1 ILE 154 H -0.26 0.66 0.31 -0.55 8.25 8.41 2rcyA1 ILE 154 HA -0.08 0.15 0.93 -0.75 4.18 4.42 2rcyA1 ILE 154 HB -0.08 -0.10 0.13 -0.04 1.89 1.80 2rcyA1 ILE 154 HG12 -0.14 -0.06 -0.06 -0.04 1.49 1.20 2rcyA1 ILE 154 HG13 -0.14 0.12 -0.30 -0.04 1.21 0.86 2rcyA1 ILE 154 HG23 -0.07 -0.00 -0.22 -0.04 0.93 0.60 2rcyA1 ILE 154 HD13 -0.14 -0.04 -0.07 -0.04 0.88 0.59 2rcyA1 LYS 155 H -0.06 0.09 0.16 -0.55 8.42 8.06 2rcyA1 LYS 155 HA -0.03 0.12 0.58 -0.75 4.32 4.23 2rcyA1 LYS 155 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.88 2rcyA1 LYS 155 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.77 2rcyA1 LYS 155 HG2 -0.02 0.05 0.08 -0.04 1.46 1.53 2rcyA1 LYS 155 HG3 -0.03 0.03 0.10 -0.04 1.46 1.52 2rcyA1 LYS 155 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 2rcyA1 LYS 155 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2rcyA1 LYS 155 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2rcyA1 LYS 155 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 2rcyA1 GLU 156 H 0.02 0.15 0.21 -0.55 8.60 8.43 2rcyA1 GLU 156 HA 0.07 0.17 0.43 -0.75 4.29 4.21 2rcyA1 GLU 156 HB2 0.09 0.03 0.18 -0.04 2.09 2.35 2rcyA1 GLU 156 HB3 0.08 -0.01 0.11 -0.04 1.99 2.13 2rcyA1 GLU 156 HG2 0.27 0.09 0.02 -0.04 2.34 2.68 2rcyA1 GLU 156 HG3 0.33 0.03 0.09 -0.04 2.34 2.75 2rcyA1 LYS 157 H 0.03 0.02 -0.10 -0.55 8.42 7.81 2rcyA1 LYS 157 HA 0.06 0.16 0.44 -0.75 4.32 4.23 2rcyA1 LYS 157 HB2 0.02 0.06 0.09 -0.04 1.87 1.99 2rcyA1 LYS 157 HB3 0.03 -0.01 0.09 -0.04 1.79 1.85 2rcyA1 LYS 157 HG2 0.01 -0.12 0.00 -0.04 1.46 1.30 2rcyA1 LYS 157 HG3 0.00 0.05 -0.24 -0.04 1.46 1.23 2rcyA1 LYS 157 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2rcyA1 LYS 157 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2rcyA1 LYS 157 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2rcyA1 LYS 157 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2rcyA1 ASP 158 H -0.01 0.14 -0.63 -0.55 8.40 7.35 2rcyA1 ASP 158 HA -0.02 0.14 0.55 -0.75 4.63 4.55 2rcyA1 ASP 158 HB2 -0.05 0.10 0.07 -0.04 2.71 2.79 2rcyA1 ASP 158 HB3 -0.06 -0.02 0.09 -0.04 2.70 2.67 2rcyA1 ASP 160 HA 0.06 -0.03 0.32 -0.75 4.63 4.23 2rcyA1 ASP 160 HB2 0.04 -0.02 0.01 -0.04 2.71 2.71 2rcyA1 ASP 160 HB3 0.06 0.08 0.03 -0.04 2.70 2.84 2rcyA1 ILE 161 H -0.01 0.26 -0.44 -0.55 8.25 7.51 2rcyA1 ILE 161 HA -0.01 0.06 0.59 -0.75 4.18 4.07 2rcyA1 ILE 161 HB -0.02 0.01 0.05 -0.04 1.89 1.89 2rcyA1 ILE 161 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.38 2rcyA1 ILE 161 HG13 -0.04 -0.01 -0.19 -0.04 1.21 0.93 2rcyA1 ILE 161 HG23 -0.03 0.03 -0.00 -0.04 0.93 0.88 2rcyA1 ILE 161 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.79 2rcyA1 ALA 162 H -0.07 0.55 0.31 -0.55 8.40 8.64 2rcyA1 ALA 162 HA -0.07 0.04 0.48 -0.75 4.34 4.03 2rcyA1 ALA 162 HB3 -0.12 0.04 0.02 -0.04 1.41 1.30 2rcyA1 THR 163 H -0.09 0.22 -0.30 -0.55 8.28 7.57 2rcyA1 THR 163 HA -0.08 0.04 0.48 -0.75 4.39 4.08 2rcyA1 THR 163 HB 0.01 0.20 0.07 -0.04 4.32 4.56 2rcyA1 THR 163 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 2rcyA1 ALA 164 H -0.01 0.39 -0.28 -0.55 8.40 7.96 2rcyA1 ALA 164 HA 0.06 0.00 0.36 -0.75 4.34 4.01 2rcyA1 ALA 164 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 2rcyA1 ILE 165 H -0.01 0.27 -0.35 -0.55 8.25 7.61 2rcyA1 ILE 165 HA 0.09 0.12 0.75 -0.75 4.18 4.38 2rcyA1 ILE 165 HB -0.04 0.02 0.16 -0.04 1.89 1.99 2rcyA1 ILE 165 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 2rcyA1 ILE 165 HG13 -0.01 0.00 -0.08 -0.04 1.21 1.08 2rcyA1 ILE 165 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 2rcyA1 ILE 165 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.73 2rcyA1 SER 166 H -0.06 0.74 0.17 -0.55 8.46 8.77 2rcyA1 SER 166 HA -0.09 0.07 0.48 -0.75 4.49 4.20 2rcyA1 SER 166 HB2 -0.08 -0.06 0.01 -0.04 3.95 3.77 2rcyA1 SER 166 HB3 -0.09 0.11 0.07 -0.04 3.93 3.97 2rcyA1 GLY 167 H -0.08 0.17 0.16 -0.55 8.43 8.13 2rcyA1 GLY 167 HA2 -0.10 0.25 0.58 -0.51 4.01 4.23 2rcyA1 GLY 167 HA3 -0.06 0.01 0.42 -0.51 4.01 3.86 2rcyA1 CYS 168 H -0.09 0.54 -0.05 -0.55 8.50 8.36 2rcyA1 CYS 168 HA -0.18 0.05 0.59 -0.75 4.58 4.29 2rcyA1 CYS 168 HB2 -0.06 0.30 0.08 -0.04 2.97 3.26 2rcyA1 CYS 168 HB3 -0.24 -0.10 0.08 -0.04 2.97 2.66 2rcyA1 GLY 169 H -0.19 0.15 -0.64 -0.55 8.43 7.20 2rcyA1 GLY 169 HA2 -0.30 -0.06 0.37 -0.51 4.01 3.52 2rcyA1 GLY 169 HA3 -0.16 0.34 0.36 -0.51 4.01 4.04 2rcyA1 PRO 170 HA -0.45 0.02 0.42 -0.51 4.44 3.92 2rcyA1 PRO 170 HB2 -0.17 0.02 0.06 -0.04 2.28 2.14 2rcyA1 PRO 170 HB3 -0.45 -0.01 0.10 -0.04 2.02 1.62 2rcyA1 PRO 170 HG2 -0.13 -0.03 0.13 -0.04 2.03 1.97 2rcyA1 PRO 170 HG3 -0.19 0.04 0.10 -0.04 2.03 1.94 2rcyA1 PRO 170 HD2 -0.21 0.22 -0.47 -0.04 3.68 3.18 2rcyA1 PRO 170 HD3 -0.19 0.30 0.00 -0.04 3.65 3.73 2rcyA1 ALA 171 H -0.29 0.47 -0.20 -0.55 8.40 7.84 2rcyA1 ALA 171 HA 0.15 -0.02 0.43 -0.75 4.34 4.14 2rcyA1 ALA 171 HB3 -0.12 0.05 0.12 -0.04 1.41 1.41 2rcyA1 TYR 172 H -0.51 0.42 -0.08 -0.55 8.29 7.57 2rcyA1 TYR 172 HA 0.02 0.03 0.52 -0.75 4.56 4.38 2rcyA1 TYR 172 HB2 -0.08 0.08 0.08 -0.04 3.06 3.10 2rcyA1 TYR 172 HB3 -0.06 -0.04 0.08 -0.04 2.98 2.92 2rcyA1 TYR 172 HD2 -0.06 -0.04 0.01 -0.04 7.15 7.03 2rcyA1 TYR 172 HE2 -0.05 0.12 0.03 -0.04 6.85 6.90 2rcyA1 VAL 173 H -0.07 0.54 -0.06 -0.55 8.24 8.11 2rcyA1 VAL 173 HA 0.11 0.02 0.52 -0.75 4.13 4.03 2rcyA1 VAL 173 HB -0.24 0.09 0.14 -0.04 2.12 2.07 2rcyA1 VAL 173 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 2rcyA1 VAL 173 HG23 -0.08 0.08 -0.01 -0.04 0.95 0.90 2rcyA1 TYR 174 H -0.13 0.92 0.10 -0.55 8.29 8.63 2rcyA1 TYR 174 HA 0.05 -0.01 0.46 -0.75 4.56 4.31 2rcyA1 TYR 174 HB2 0.01 0.09 0.17 -0.04 3.06 3.30 2rcyA1 TYR 174 HB3 0.02 -0.06 0.01 -0.04 2.98 2.91 2rcyA1 TYR 174 HD2 -0.00 -0.05 -0.07 -0.04 7.15 6.99 2rcyA1 TYR 174 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 2rcyA1 LEU 175 H 0.19 0.52 -0.25 -0.55 8.37 8.29 2rcyA1 LEU 175 HA 0.12 -0.00 0.51 -0.75 4.35 4.23 2rcyA1 LEU 175 HB2 0.14 0.08 0.15 -0.04 1.64 1.96 2rcyA1 LEU 175 HB3 0.17 0.11 0.15 -0.04 1.64 2.03 2rcyA1 LEU 175 HG 0.12 -0.03 -0.09 -0.04 1.64 1.60 2rcyA1 LEU 175 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 2rcyA1 LEU 175 HD23 0.10 0.00 -0.01 -0.04 0.89 0.94 2rcyA1 PHE 176 H 0.30 0.58 -0.11 -0.55 8.34 8.55 2rcyA1 PHE 176 HA 0.10 -0.00 0.52 -0.75 4.62 4.48 2rcyA1 PHE 176 HB2 0.10 0.15 0.20 -0.04 3.15 3.56 2rcyA1 PHE 176 HB3 0.07 0.11 0.25 -0.04 3.06 3.45 2rcyA1 PHE 176 HD2 0.13 0.02 0.00 -0.04 7.28 7.39 2rcyA1 PHE 176 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.36 2rcyA1 PHE 176 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 2rcyA1 ILE 177 H 0.21 0.78 -0.03 -0.55 8.25 8.66 2rcyA1 ILE 177 HA -0.06 -0.02 0.41 -0.75 4.18 3.76 2rcyA1 ILE 177 HB 0.14 0.14 0.17 -0.04 1.89 2.30 2rcyA1 ILE 177 HG12 0.10 -0.07 -0.00 -0.04 1.49 1.47 2rcyA1 ILE 177 HG13 0.19 0.11 0.09 -0.04 1.21 1.55 2rcyA1 ILE 177 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 2rcyA1 ILE 177 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 2rcyA1 GLU 178 H 0.08 0.61 -0.17 -0.55 8.60 8.57 2rcyA1 GLU 178 HA 0.01 -0.04 0.45 -0.75 4.29 3.96 2rcyA1 GLU 178 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 2rcyA1 GLU 178 HB3 0.06 0.13 0.23 -0.04 1.99 2.37 2rcyA1 GLU 178 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 2rcyA1 GLU 178 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2rcyA1 SER 179 H 0.01 0.66 -0.15 -0.55 8.46 8.44 2rcyA1 SER 179 HA -0.00 -0.01 0.43 -0.75 4.49 4.15 2rcyA1 SER 179 HB2 -0.04 0.08 0.13 -0.04 3.95 4.09 2rcyA1 SER 179 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 2rcyA1 LEU 180 H -0.17 0.57 -0.10 -0.55 8.37 8.12 2rcyA1 LEU 180 HA -0.14 0.02 0.47 -0.75 4.35 3.95 2rcyA1 LEU 180 HB2 -0.21 0.11 0.16 -0.04 1.64 1.66 2rcyA1 LEU 180 HB3 -0.16 -0.05 -0.00 -0.04 1.64 1.38 2rcyA1 LEU 180 HG -0.63 0.07 0.04 -0.04 1.64 1.08 2rcyA1 LEU 180 HD13 -0.67 -0.01 -0.08 -0.04 0.93 0.14 2rcyA1 LEU 180 HD23 -0.24 -0.02 -0.00 -0.04 0.89 0.59 2rcyA1 ILE 181 H -0.06 0.56 -0.13 -0.55 8.25 8.07 2rcyA1 ILE 181 HA -0.03 -0.01 0.41 -0.75 4.18 3.79 2rcyA1 ILE 181 HB -0.02 0.16 0.15 -0.04 1.89 2.14 2rcyA1 ILE 181 HG12 -0.02 -0.12 -0.25 -0.04 1.49 1.06 2rcyA1 ILE 181 HG13 -0.03 0.12 0.05 -0.04 1.21 1.31 2rcyA1 ILE 181 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.76 2rcyA1 ILE 181 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2rcyA1 ASP 182 H -0.02 0.54 -0.13 -0.55 8.40 8.24 2rcyA1 ASP 182 HA -0.01 -0.03 0.41 -0.75 4.63 4.24 2rcyA1 ASP 182 HB2 -0.01 0.15 0.18 -0.04 2.71 2.99 2rcyA1 ASP 182 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 2rcyA1 ALA 183 H -0.04 0.50 -0.24 -0.55 8.40 8.07 2rcyA1 ALA 183 HA -0.02 0.02 0.49 -0.75 4.34 4.07 2rcyA1 ALA 183 HB3 -0.04 0.05 0.11 -0.04 1.41 1.48 2rcyA1 GLY 184 H -0.03 0.40 -0.26 -0.55 8.43 8.00 2rcyA1 GLY 184 HA2 -0.02 0.02 0.47 -0.51 4.01 3.97 2rcyA1 GLY 184 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 2rcyA1 VAL 185 H -0.02 0.64 0.01 -0.55 8.24 8.33 2rcyA1 VAL 185 HA -0.01 0.36 0.39 -0.75 4.13 4.12 2rcyA1 VAL 185 HB -0.01 0.05 0.09 -0.04 2.12 2.21 2rcyA1 VAL 185 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2rcyA1 VAL 185 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 2rcyA1 LYS 186 H -0.01 0.58 -0.20 -0.55 8.42 8.24 2rcyA1 LYS 186 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 2rcyA1 LYS 186 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 2rcyA1 LYS 186 HB3 -0.01 0.11 0.12 -0.04 1.79 1.96 2rcyA1 LYS 186 HG2 -0.00 -0.00 -0.13 -0.04 1.46 1.29 2rcyA1 LYS 186 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.42 2rcyA1 LYS 186 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 2rcyA1 LYS 186 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2rcyA1 LYS 186 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2rcyA1 LYS 186 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2rcyA1 ASN 187 H -0.01 0.29 -0.42 -0.55 8.53 7.84 2rcyA1 ASN 187 HA -0.01 0.16 0.75 -0.75 4.76 4.91 2rcyA1 ASN 187 HB2 -0.01 0.10 0.16 -0.04 2.88 3.08 2rcyA1 ASN 187 HB3 -0.01 -0.08 0.21 -0.04 2.79 2.88 2rcyA1 ASN 187 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 2rcyA1 ASN 187 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.72 2rcyA1 GLY 188 H -0.01 0.39 -0.40 -0.55 8.43 7.87 2rcyA1 GLY 188 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 2rcyA1 GLY 188 HA3 -0.01 0.13 0.76 -0.51 4.01 4.38 2rcyA1 LEU 189 H -0.01 0.41 -0.03 -0.55 8.37 8.19 2rcyA1 LEU 189 HA -0.01 0.01 0.50 -0.75 4.35 4.10 2rcyA1 LEU 189 HB2 -0.01 0.02 -0.18 -0.04 1.64 1.43 2rcyA1 LEU 189 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.49 2rcyA1 LEU 189 HG -0.01 0.10 -0.01 -0.04 1.64 1.68 2rcyA1 LEU 189 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2rcyA1 LEU 189 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2rcyA1 SER 190 H -0.01 0.05 0.17 -0.55 8.46 8.13 2rcyA1 SER 190 HA -0.01 0.21 0.61 -0.75 4.49 4.55 2rcyA1 SER 190 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.08 2rcyA1 SER 190 HB3 -0.01 0.14 0.17 -0.04 3.93 4.20 2rcyA1 ARG 191 H -0.01 0.20 0.17 -0.55 8.46 8.27 2rcyA1 ARG 191 HA -0.01 0.15 0.45 -0.75 4.34 4.18 2rcyA1 ARG 191 HB2 -0.01 0.08 0.11 -0.04 1.90 2.05 2rcyA1 ARG 191 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.86 2rcyA1 ARG 191 HG2 -0.01 0.00 -0.14 -0.04 1.67 1.48 2rcyA1 ARG 191 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 2rcyA1 ARG 191 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2rcyA1 ARG 191 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.18 2rcyA1 GLU 192 H -0.01 0.07 -0.08 -0.55 8.60 8.04 2rcyA1 GLU 192 HA -0.00 0.14 0.43 -0.75 4.29 4.11 2rcyA1 GLU 192 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 2rcyA1 GLU 192 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 2rcyA1 GLU 192 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.20 2rcyA1 GLU 192 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 2rcyA1 LEU 193 H -0.01 0.04 -0.19 -0.55 8.37 7.67 2rcyA1 LEU 193 HA -0.00 0.09 0.41 -0.75 4.35 4.09 2rcyA1 LEU 193 HB2 -0.00 0.01 0.09 -0.04 1.64 1.69 2rcyA1 LEU 193 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2rcyA1 LEU 193 HG -0.01 0.03 -0.23 -0.04 1.64 1.39 2rcyA1 LEU 193 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2rcyA1 LEU 193 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2rcyA1 SER 194 H -0.01 0.52 -0.22 -0.55 8.46 8.21 2rcyA1 SER 194 HA -0.02 0.02 0.37 -0.75 4.49 4.11 2rcyA1 SER 194 HB2 -0.01 0.06 0.12 -0.04 3.95 4.07 2rcyA1 SER 194 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.91 2rcyA1 LYS 195 H -0.01 0.47 -0.25 -0.55 8.42 8.08 2rcyA1 LYS 195 HA -0.00 0.02 0.46 -0.75 4.32 4.03 2rcyA1 LYS 195 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 2rcyA1 LYS 195 HB3 -0.00 0.12 0.18 -0.04 1.79 2.05 2rcyA1 LYS 195 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 2rcyA1 LYS 195 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2rcyA1 LYS 195 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2rcyA1 LYS 195 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 2rcyA1 LYS 195 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2rcyA1 LYS 195 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2rcyA1 ASN 196 H -0.00 0.47 -0.09 -0.55 8.53 8.36 2rcyA1 ASN 196 HA 0.00 0.02 0.45 -0.75 4.76 4.48 2rcyA1 ASN 196 HB2 -0.00 0.08 0.19 -0.04 2.88 3.11 2rcyA1 ASN 196 HB3 0.00 -0.03 0.01 -0.04 2.79 2.74 2rcyA1 ASN 196 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.86 2rcyA1 ASN 196 HD22 -0.00 -0.07 -0.05 -0.04 7.74 7.58 2rcyA1 LEU 197 H -0.01 0.66 -0.06 -0.55 8.37 8.42 2rcyA1 LEU 197 HA -0.00 0.02 0.44 -0.75 4.35 4.05 2rcyA1 LEU 197 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 2rcyA1 LEU 197 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.53 2rcyA1 LEU 197 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 2rcyA1 LEU 197 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2rcyA1 LEU 197 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2rcyA1 VAL 198 H -0.01 0.52 -0.20 -0.55 8.24 8.00 2rcyA1 VAL 198 HA -0.02 0.03 0.52 -0.75 4.13 3.91 2rcyA1 VAL 198 HB -0.02 0.08 0.21 -0.04 2.12 2.36 2rcyA1 VAL 198 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.82 2rcyA1 VAL 198 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 2rcyA1 LEU 199 H 0.01 0.70 0.07 -0.55 8.37 8.61 2rcyA1 LEU 199 HA 0.04 0.01 0.39 -0.75 4.35 4.03 2rcyA1 LEU 199 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 2rcyA1 LEU 199 HB3 0.03 -0.02 0.05 -0.04 1.64 1.65 2rcyA1 LEU 199 HG 0.02 0.16 0.14 -0.04 1.64 1.92 2rcyA1 LEU 199 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.87 2rcyA1 LEU 199 HD23 0.05 -0.02 0.01 -0.04 0.89 0.90 2rcyA1 GLN 200 H 0.01 0.51 -0.20 -0.55 8.47 8.25 2rcyA1 GLN 200 HA 0.02 0.04 0.55 -0.75 4.36 4.22 2rcyA1 GLN 200 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 2rcyA1 GLN 200 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2rcyA1 GLN 200 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 2rcyA1 GLN 200 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 2rcyA1 GLN 200 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2rcyA1 GLN 200 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2rcyA1 THR 201 H 0.01 0.37 -0.29 -0.55 8.28 7.83 2rcyA1 THR 201 HA 0.02 0.03 0.54 -0.75 4.39 4.22 2rcyA1 THR 201 HB 0.01 0.10 0.22 -0.04 4.32 4.61 2rcyA1 THR 201 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 2rcyA1 ILE 202 H 0.04 0.52 -0.09 -0.55 8.25 8.17 2rcyA1 ILE 202 HA 0.08 0.05 0.52 -0.75 4.18 4.08 2rcyA1 ILE 202 HB 0.07 0.07 0.12 -0.04 1.89 2.11 2rcyA1 ILE 202 HG12 0.22 -0.04 -0.00 -0.04 1.49 1.63 2rcyA1 ILE 202 HG13 0.08 0.15 0.07 -0.04 1.21 1.47 2rcyA1 ILE 202 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 2rcyA1 ILE 202 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.89 2rcyA1 LYS 203 H 0.03 0.53 -0.07 -0.55 8.42 8.36 2rcyA1 LYS 203 HA 0.02 0.02 0.41 -0.75 4.32 4.02 2rcyA1 LYS 203 HB2 0.02 0.08 0.17 -0.04 1.87 2.10 2rcyA1 LYS 203 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 2rcyA1 LYS 203 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 2rcyA1 LYS 203 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 2rcyA1 LYS 203 HD2 0.02 0.00 -0.00 -0.04 1.69 1.66 2rcyA1 LYS 203 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 2rcyA1 LYS 203 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2rcyA1 LYS 203 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2rcyA1 GLY 204 H 0.02 0.42 -0.30 -0.55 8.43 8.03 2rcyA1 GLY 204 HA2 0.02 0.01 0.43 -0.51 4.01 3.96 2rcyA1 GLY 204 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 2rcyA1 SER 205 H 0.03 0.33 -0.27 -0.55 8.46 8.00 2rcyA1 SER 205 HA 0.02 0.02 0.43 -0.75 4.49 4.21 2rcyA1 SER 205 HB2 0.05 0.05 0.18 -0.04 3.95 4.18 2rcyA1 SER 205 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 2rcyA1 VAL 206 H 0.03 0.54 -0.07 -0.55 8.24 8.19 2rcyA1 VAL 206 HA 0.01 -0.01 0.45 -0.75 4.13 3.83 2rcyA1 VAL 206 HB 0.02 0.09 0.12 -0.04 2.12 2.31 2rcyA1 VAL 206 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 2rcyA1 VAL 206 HG23 0.02 0.02 0.03 -0.04 0.95 0.97 2rcyA1 GLU 207 H 0.02 0.39 -0.26 -0.55 8.60 8.20 2rcyA1 GLU 207 HA 0.01 -0.01 0.26 -0.75 4.29 3.80 2rcyA1 GLU 207 HB2 0.01 0.20 0.16 -0.04 2.09 2.41 2rcyA1 GLU 207 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 2rcyA1 GLU 207 HG2 0.01 -0.04 0.04 -0.04 2.34 2.32 2rcyA1 GLU 207 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 2rcyA1 VAL 209 HA 0.01 -0.11 0.29 -0.75 4.13 3.57 2rcyA1 VAL 209 HB 0.00 0.15 0.11 -0.04 2.12 2.34 2rcyA1 VAL 209 HG13 0.00 -0.04 -0.07 -0.04 0.97 0.82 2rcyA1 VAL 209 HG23 0.01 0.06 0.09 -0.04 0.95 1.07 2rcyA1 LYS 210 H 0.01 0.52 -0.71 -0.55 8.42 7.68 2rcyA1 LYS 210 HA 0.01 -0.02 0.39 -0.75 4.32 3.94 2rcyA1 LYS 210 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2rcyA1 LYS 210 HB3 0.01 -0.08 -0.00 -0.04 1.79 1.68 2rcyA1 LYS 210 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 2rcyA1 LYS 210 HG3 0.01 0.23 -0.01 -0.04 1.46 1.65 2rcyA1 LYS 210 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 2rcyA1 LYS 210 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2rcyA1 LYS 210 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 2rcyA1 LYS 210 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 2rcyA1 LYS 211 H 0.01 0.48 0.28 -0.55 8.42 8.64 2rcyA1 LYS 211 HA 0.01 0.09 0.49 -0.75 4.32 4.15 2rcyA1 LYS 211 HB2 0.01 0.11 0.10 -0.04 1.87 2.05 2rcyA1 LYS 211 HB3 0.01 -0.11 0.02 -0.04 1.79 1.67 2rcyA1 LYS 211 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 2rcyA1 LYS 211 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2rcyA1 LYS 211 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2rcyA1 LYS 211 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 2rcyA1 LYS 211 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2rcyA1 LYS 211 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2rcyA1 SER 212 H 0.01 0.16 -0.15 -0.55 8.46 7.93 2rcyA1 SER 212 HA 0.01 0.01 0.55 -0.75 4.49 4.30 2rcyA1 SER 212 HB2 0.01 0.02 0.01 -0.04 3.95 3.94 2rcyA1 SER 212 HB3 0.01 0.19 0.02 -0.04 3.93 4.11 2rcyA1 ASP 213 H 0.00 0.05 0.18 -0.55 8.40 8.08 2rcyA1 ASP 213 HA 0.00 0.00 0.61 -0.75 4.63 4.49 2rcyA1 ASP 213 HB2 0.00 0.00 0.09 -0.04 2.71 2.76 2rcyA1 ASP 213 HB3 0.00 0.00 0.09 -0.04 2.70 2.76 2rcyA1 GLN 214 H 0.00 -0.01 -0.10 -0.55 8.47 7.81 2rcyA1 GLN 214 HA 0.00 0.10 0.55 -0.75 4.36 4.26 2rcyA1 GLN 214 HB2 0.01 0.02 -0.01 -0.04 2.15 2.13 2rcyA1 GLN 214 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.97 2rcyA1 GLN 214 HG2 0.00 0.02 -0.01 -0.04 2.40 2.38 2rcyA1 GLN 214 HG3 0.00 -0.11 0.02 -0.04 2.39 2.27 2rcyA1 GLN 214 HE21 0.00 0.03 -0.04 -0.04 6.97 6.93 2rcyA1 GLN 214 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2rcyA1 PRO 215 HA 0.00 0.25 0.55 -0.51 4.44 4.74 2rcyA1 PRO 215 HB2 0.00 -0.14 0.08 -0.04 2.28 2.18 2rcyA1 PRO 215 HB3 0.00 0.14 0.14 -0.04 2.02 2.26 2rcyA1 PRO 215 HG2 0.00 -0.19 0.08 -0.04 2.03 1.89 2rcyA1 PRO 215 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 2rcyA1 PRO 215 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 2rcyA1 PRO 215 HD3 0.00 0.26 0.21 -0.04 3.65 4.08 2rcyA1 VAL 216 H 0.00 0.21 0.16 -0.55 8.24 8.07 2rcyA1 VAL 216 HA 0.01 0.19 0.35 -0.75 4.13 3.93 2rcyA1 VAL 216 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 2rcyA1 VAL 216 HG13 -0.00 0.05 0.07 -0.04 0.97 1.05 2rcyA1 VAL 216 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.96 2rcyA1 GLN 217 H 0.01 0.09 -0.21 -0.55 8.47 7.80 2rcyA1 GLN 217 HA 0.01 0.12 0.41 -0.75 4.36 4.16 2rcyA1 GLN 217 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 2rcyA1 GLN 217 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2rcyA1 GLN 217 HG2 0.01 0.05 0.00 -0.04 2.40 2.42 2rcyA1 GLN 217 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 2rcyA1 GLN 217 HE21 -0.00 0.03 0.01 -0.04 6.97 6.98 2rcyA1 GLN 217 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2rcyA1 GLN 218 H 0.01 0.17 -0.23 -0.55 8.47 7.88 2rcyA1 GLN 218 HA 0.01 0.07 0.57 -0.75 4.36 4.25 2rcyA1 GLN 218 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 2rcyA1 GLN 218 HB3 0.01 0.12 0.02 -0.04 2.02 2.13 2rcyA1 GLN 218 HG2 0.01 0.00 -0.04 -0.04 2.40 2.32 2rcyA1 GLN 218 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2rcyA1 GLN 218 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 2rcyA1 GLN 218 HE22 0.00 -0.02 0.06 -0.04 7.69 7.69 2rcyA1 LEU 219 H 0.01 0.46 -0.21 -0.55 8.37 8.09 2rcyA1 LEU 219 HA 0.01 0.03 0.43 -0.75 4.35 4.06 2rcyA1 LEU 219 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 2rcyA1 LEU 219 HB3 0.01 0.02 -0.01 -0.04 1.64 1.63 2rcyA1 LEU 219 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 2rcyA1 LEU 219 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 2rcyA1 LEU 219 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 2rcyA1 LYS 220 H 0.01 0.33 -0.31 -0.55 8.42 7.90 2rcyA1 LYS 220 HA 0.02 0.06 0.48 -0.75 4.32 4.12 2rcyA1 LYS 220 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 2rcyA1 LYS 220 HB3 0.02 0.13 0.13 -0.04 1.79 2.02 2rcyA1 LYS 220 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 2rcyA1 LYS 220 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.44 2rcyA1 LYS 220 HD2 0.02 0.01 -0.14 -0.04 1.69 1.54 2rcyA1 LYS 220 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 2rcyA1 LYS 220 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 2rcyA1 LYS 220 HE3 0.02 0.02 0.03 -0.04 2.99 3.03 2rcyA1 ASP 221 H 0.01 0.39 -0.20 -0.55 8.40 8.06 2rcyA1 ASP 221 HA 0.01 -0.01 0.43 -0.75 4.63 4.31 2rcyA1 ASP 221 HB2 0.01 0.10 0.23 -0.04 2.71 3.00 2rcyA1 ASP 221 HB3 0.01 -0.02 0.01 -0.04 2.70 2.65 2rcyA1 ASN 222 H 0.01 0.45 -0.28 -0.55 8.53 8.17 2rcyA1 ASN 222 HA 0.01 0.02 0.29 -0.75 4.76 4.32 2rcyA1 ASN 222 HB2 0.01 0.17 0.05 -0.04 2.88 3.06 2rcyA1 ASN 222 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 2rcyA1 ASN 222 HD21 0.01 -0.11 -0.12 -0.04 7.03 6.77 2rcyA1 ASN 222 HD22 0.01 0.00 -0.02 -0.04 7.74 7.68 2rcyA1 ILE 223 H 0.01 0.29 -0.51 -0.55 8.25 7.49 2rcyA1 ILE 223 HA 0.01 0.06 0.50 -0.75 4.18 3.99 2rcyA1 ILE 223 HB 0.01 0.17 0.08 -0.04 1.89 2.11 2rcyA1 ILE 223 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 2rcyA1 ILE 223 HG13 0.01 0.12 0.00 -0.04 1.21 1.30 2rcyA1 ILE 223 HG23 0.01 -0.05 -0.02 -0.04 0.93 0.82 2rcyA1 ILE 223 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2rcyA1 VAL 224 H 0.01 0.42 -0.33 -0.55 8.24 7.79 2rcyA1 VAL 224 HA 0.00 -0.15 0.45 -0.75 4.13 3.68 2rcyA1 VAL 224 HB 0.01 0.15 0.19 -0.04 2.12 2.42 2rcyA1 VAL 224 HG13 0.00 -0.06 -0.14 -0.04 0.97 0.73 2rcyA1 VAL 224 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 2rcyA1 SER 225 H -0.00 0.15 0.24 -0.55 8.46 8.31 2rcyA1 SER 225 HA -0.00 0.20 0.59 -0.75 4.49 4.52 2rcyA1 SER 225 HB2 -0.00 -0.21 0.11 -0.04 3.95 3.81 2rcyA1 SER 225 HB3 -0.00 0.08 0.03 -0.04 3.93 3.99 2rcyA1 PRO 226 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 2rcyA1 PRO 226 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 2rcyA1 PRO 226 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2rcyA1 PRO 226 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2rcyA1 PRO 226 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2rcyA1 PRO 226 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 2rcyA1 PRO 226 HD3 -0.00 0.31 0.30 -0.04 3.65 4.23 2rcyA1 GLY 227 H -0.02 0.09 0.20 -0.55 8.43 8.15 2rcyA1 GLY 227 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.80 2rcyA1 GLY 227 HA3 -0.02 0.08 0.52 -0.51 4.01 4.09 2rcyA1 GLY 228 H -0.02 0.21 -0.00 -0.55 8.43 8.08 2rcyA1 GLY 228 HA2 -0.01 0.22 0.54 -0.51 4.01 4.24 2rcyA1 GLY 228 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 2rcyA1 ILE 229 H -0.01 0.17 0.20 -0.55 8.25 8.06 2rcyA1 ILE 229 HA -0.01 0.16 0.46 -0.75 4.18 4.04 2rcyA1 ILE 229 HB -0.00 0.00 0.16 -0.04 1.89 2.01 2rcyA1 ILE 229 HG12 -0.01 0.05 0.02 -0.04 1.49 1.52 2rcyA1 ILE 229 HG13 -0.01 -0.05 0.11 -0.04 1.21 1.21 2rcyA1 ILE 229 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.86 2rcyA1 ILE 229 HD13 -0.01 0.02 0.04 -0.04 0.88 0.90 2rcyA1 THR 230 H -0.00 0.14 0.11 -0.55 8.28 7.98 2rcyA1 THR 230 HA -0.00 0.09 0.41 -0.75 4.39 4.14 2rcyA1 THR 230 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2rcyA1 THR 230 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 2rcyA1 ALA 231 H -0.00 0.10 -0.35 -0.55 8.40 7.60 2rcyA1 ALA 231 HA 0.02 0.08 0.38 -0.75 4.34 4.06 2rcyA1 ALA 231 HB3 -0.02 0.07 -0.01 -0.04 1.41 1.41 2rcyA1 VAL 232 H 0.00 0.30 -0.33 -0.55 8.24 7.66 2rcyA1 VAL 232 HA 0.04 0.05 0.50 -0.75 4.13 3.97 2rcyA1 VAL 232 HB 0.01 0.17 0.18 -0.04 2.12 2.43 2rcyA1 VAL 232 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2rcyA1 VAL 232 HG23 -0.03 0.02 0.02 -0.04 0.95 0.93 2rcyA1 GLY 233 H 0.02 0.36 -0.05 -0.55 8.43 8.21 2rcyA1 GLY 233 HA2 0.01 0.06 0.48 -0.51 4.01 4.05 2rcyA1 GLY 233 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 2rcyA1 LEU 234 H 0.03 0.55 -0.13 -0.55 8.37 8.27 2rcyA1 LEU 234 HA -0.01 0.05 0.56 -0.75 4.35 4.19 2rcyA1 LEU 234 HB2 0.03 0.18 0.13 -0.04 1.64 1.94 2rcyA1 LEU 234 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 2rcyA1 LEU 234 HG 0.02 -0.05 0.00 -0.04 1.64 1.57 2rcyA1 LEU 234 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2rcyA1 LEU 234 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2rcyA1 TYR 235 H 0.16 0.49 -0.15 -0.55 8.29 8.24 2rcyA1 TYR 235 HA 0.01 0.00 0.48 -0.75 4.56 4.29 2rcyA1 TYR 235 HB2 -0.00 0.16 0.20 -0.04 3.06 3.37 2rcyA1 TYR 235 HB3 -0.00 0.15 0.17 -0.04 2.98 3.26 2rcyA1 TYR 235 HD2 0.00 0.02 -0.01 -0.04 7.15 7.12 2rcyA1 TYR 235 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 2rcyA1 SER 236 H 0.09 0.39 -0.35 -0.55 8.46 8.04 2rcyA1 SER 236 HA -0.07 0.04 0.49 -0.75 4.49 4.20 2rcyA1 SER 236 HB2 0.04 0.05 0.12 -0.04 3.95 4.12 2rcyA1 SER 236 HB3 0.01 0.20 0.15 -0.04 3.93 4.24 2rcyA1 LEU 237 H -0.02 0.35 -0.19 -0.55 8.37 7.96 2rcyA1 LEU 237 HA 0.01 0.06 0.44 -0.75 4.35 4.11 2rcyA1 LEU 237 HB2 -0.05 0.16 0.19 -0.04 1.64 1.89 2rcyA1 LEU 237 HB3 -0.05 -0.12 0.02 -0.04 1.64 1.45 2rcyA1 LEU 237 HG -0.15 0.19 0.09 -0.04 1.64 1.73 2rcyA1 LEU 237 HD13 -0.36 -0.02 -0.01 -0.04 0.93 0.50 2rcyA1 LEU 237 HD23 -0.51 -0.01 0.00 -0.04 0.89 0.33 2rcyA1 GLU 238 H -0.02 0.48 -0.23 -0.55 8.60 8.29 2rcyA1 GLU 238 HA 0.04 -0.06 0.56 -0.75 4.29 4.07 2rcyA1 GLU 238 HB2 -0.08 0.15 0.15 -0.04 2.09 2.27 2rcyA1 GLU 238 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 2rcyA1 GLU 238 HG2 0.04 0.27 0.05 -0.04 2.34 2.66 2rcyA1 GLU 238 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.31 2rcyA1 LYS 239 H -0.15 0.46 -0.14 -0.55 8.42 8.04 2rcyA1 LYS 239 HA -0.13 0.01 0.45 -0.75 4.32 3.90 2rcyA1 LYS 239 HB2 -0.31 0.08 0.18 -0.04 1.87 1.78 2rcyA1 LYS 239 HB3 -0.11 0.15 0.18 -0.04 1.79 1.97 2rcyA1 LYS 239 HG2 -0.06 0.00 -0.11 -0.04 1.46 1.25 2rcyA1 LYS 239 HG3 -0.13 -0.04 0.06 -0.04 1.46 1.31 2rcyA1 LYS 239 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.51 2rcyA1 LYS 239 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 2rcyA1 LYS 239 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 2rcyA1 LYS 239 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2rcyA1 ASN 240 H -0.00 0.37 -0.30 -0.55 8.53 8.05 2rcyA1 ASN 240 HA 0.02 0.14 0.59 -0.75 4.76 4.76 2rcyA1 ASN 240 HB2 0.06 0.03 0.06 -0.04 2.88 2.99 2rcyA1 ASN 240 HB3 0.06 -0.02 0.13 -0.04 2.79 2.91 2rcyA1 ASN 240 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.93 2rcyA1 ASN 240 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.69 2rcyA1 SER 241 H 0.03 0.35 -0.67 -0.55 8.46 7.63 2rcyA1 SER 241 HA 0.08 0.00 0.35 -0.75 4.49 4.17 2rcyA1 SER 241 HB2 0.12 0.14 -0.08 -0.04 3.95 4.08 2rcyA1 SER 241 HB3 0.15 -0.15 0.16 -0.04 3.93 4.04 2rcyA1 PHE 242 H 0.21 0.70 0.05 -0.55 8.34 8.74 2rcyA1 PHE 242 HA 0.02 0.11 0.38 -0.75 4.62 4.38 2rcyA1 PHE 242 HB2 0.03 0.05 0.12 -0.04 3.15 3.30 2rcyA1 PHE 242 HB3 0.02 -0.07 0.06 -0.04 3.06 3.03 2rcyA1 PHE 242 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.20 2rcyA1 PHE 242 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 2rcyA1 PHE 242 HZ -0.15 0.01 -0.03 -0.04 7.32 7.12 2rcyA1 LYS 243 H 0.14 0.10 -0.11 -0.55 8.42 8.00 2rcyA1 LYS 243 HA -0.15 0.08 0.40 -0.75 4.32 3.89 2rcyA1 LYS 243 HB2 0.08 -0.00 0.07 -0.04 1.87 1.98 2rcyA1 LYS 243 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 2rcyA1 LYS 243 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 2rcyA1 LYS 243 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 2rcyA1 LYS 243 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2rcyA1 LYS 243 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2rcyA1 LYS 243 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2rcyA1 LYS 243 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2rcyA1 TYR 244 H 0.12 0.03 -0.19 -0.55 8.29 7.70 2rcyA1 TYR 244 HA -0.07 0.05 0.41 -0.75 4.56 4.18 2rcyA1 TYR 244 HB2 -0.04 -0.06 0.09 -0.04 3.06 3.01 2rcyA1 TYR 244 HB3 -0.04 0.07 0.11 -0.04 2.98 3.08 2rcyA1 TYR 244 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.06 2rcyA1 TYR 244 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2rcyA1 THR 245 H -0.05 0.52 -0.18 -0.55 8.28 8.02 2rcyA1 THR 245 HA -0.29 -0.02 0.41 -0.75 4.39 3.73 2rcyA1 THR 245 HB -0.18 0.11 0.19 -0.04 4.32 4.39 2rcyA1 THR 245 HG23 -0.10 -0.04 -0.09 -0.04 1.22 0.95 2rcyA1 VAL 246 H -0.38 0.46 -0.17 -0.55 8.24 7.60 2rcyA1 VAL 246 HA -0.38 -0.00 0.34 -0.75 4.13 3.33 2rcyA1 VAL 246 HB -0.38 0.16 0.18 -0.04 2.12 2.03 2rcyA1 VAL 246 HG13 -0.31 -0.03 0.08 -0.04 0.97 0.67 2rcyA1 VAL 246 HG23 -0.75 0.04 0.05 -0.04 0.95 0.25 2rcyA1 ASN 248 HA -0.25 -0.15 0.35 -0.75 4.76 3.96 2rcyA1 ASN 248 HB2 -1.12 0.04 0.13 -0.04 2.88 1.89 2rcyA1 ASN 248 HB3 -0.53 0.10 0.06 -0.04 2.79 2.39 2rcyA1 ASN 248 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.94 2rcyA1 ASN 248 HD22 -0.14 -0.02 0.07 -0.04 7.74 7.61 2rcyA1 ALA 249 H -0.31 0.60 -0.88 -0.55 8.40 7.26 2rcyA1 ALA 249 HA -0.16 -0.02 0.53 -0.75 4.34 3.93 2rcyA1 ALA 249 HB3 -0.36 0.04 0.14 -0.04 1.41 1.19 2rcyA1 VAL 250 H -0.30 0.62 0.30 -0.55 8.24 8.31 2rcyA1 VAL 250 HA -0.09 0.10 0.49 -0.75 4.13 3.87 2rcyA1 VAL 250 HB -0.15 0.00 0.04 -0.04 2.12 1.97 2rcyA1 VAL 250 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.69 2rcyA1 VAL 250 HG23 -0.23 0.09 0.07 -0.04 0.95 0.83 2rcyA1 GLU 251 H -0.12 0.22 -0.22 -0.55 8.60 7.93 2rcyA1 GLU 251 HA -0.04 0.02 0.39 -0.75 4.29 3.90 2rcyA1 GLU 251 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 2rcyA1 GLU 251 HB3 -0.08 0.14 0.07 -0.04 1.99 2.08 2rcyA1 GLU 251 HG2 -0.02 0.00 -0.11 -0.04 2.34 2.16 2rcyA1 GLU 251 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.26 2rcyA1 ALA 252 H -0.08 0.64 -0.15 -0.55 8.40 8.26 2rcyA1 ALA 252 HA -0.02 -0.01 0.51 -0.75 4.34 4.06 2rcyA1 ALA 252 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 2rcyA1 ALA 253 H -0.01 0.53 -0.16 -0.55 8.40 8.21 2rcyA1 ALA 253 HA 0.04 0.01 0.56 -0.75 4.34 4.20 2rcyA1 ALA 253 HB3 0.08 0.05 0.16 -0.04 1.41 1.66 2rcyA1 CYS 254 H 0.00 0.53 -0.10 -0.55 8.50 8.39 2rcyA1 CYS 254 HA 0.03 0.12 0.36 -0.75 4.58 4.34 2rcyA1 CYS 254 HB2 -0.00 0.05 0.08 -0.04 2.97 3.05 2rcyA1 CYS 254 HB3 -0.01 0.11 0.15 -0.04 2.97 3.18 2rcyA1 GLU 255 H 0.01 0.51 -0.22 -0.55 8.60 8.35 2rcyA1 GLU 255 HA 0.02 0.00 0.48 -0.75 4.29 4.03 2rcyA1 GLU 255 HB2 0.01 0.16 0.16 -0.04 2.09 2.37 2rcyA1 GLU 255 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2rcyA1 GLU 255 HG2 0.01 0.00 0.02 -0.04 2.34 2.32 2rcyA1 GLU 255 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 2rcyA1 LYS 256 H 0.02 0.41 -0.24 -0.55 8.42 8.06 2rcyA1 LYS 256 HA 0.02 0.02 0.49 -0.75 4.32 4.10 2rcyA1 LYS 256 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2rcyA1 LYS 256 HB3 0.03 0.13 0.19 -0.04 1.79 2.11 2rcyA1 LYS 256 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 2rcyA1 LYS 256 HG3 0.04 0.02 -0.19 -0.04 1.46 1.29 2rcyA1 LYS 256 HD2 0.02 -0.02 0.10 -0.04 1.69 1.76 2rcyA1 LYS 256 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2rcyA1 LYS 256 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2rcyA1 LYS 256 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 2rcyA1 SER 257 H 0.05 0.47 -0.13 -0.55 8.46 8.30 2rcyA1 SER 257 HA 0.08 0.01 0.49 -0.75 4.49 4.32 2rcyA1 SER 257 HB2 0.08 0.00 0.13 -0.04 3.95 4.12 2rcyA1 SER 257 HB3 0.07 0.12 0.17 -0.04 3.93 4.25 2rcyA1 LYS 258 H 0.05 0.24 -0.28 -0.55 8.42 7.87 2rcyA1 LYS 258 HA 0.06 0.09 0.55 -0.75 4.32 4.26 2rcyA1 LYS 258 HB2 0.03 0.00 0.15 -0.04 1.87 2.01 2rcyA1 LYS 258 HB3 0.03 -0.06 -0.02 -0.04 1.79 1.70 2rcyA1 LYS 258 HG2 0.06 -0.00 0.03 -0.04 1.46 1.51 2rcyA1 LYS 258 HG3 0.05 0.08 0.05 -0.04 1.46 1.60 2rcyA1 LYS 258 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 2rcyA1 LYS 258 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 2rcyA1 LYS 258 HE2 0.04 0.03 0.03 -0.04 2.99 3.04 2rcyA1 LYS 258 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2rcyA1 ALA 259 H 0.03 0.38 -0.21 -0.55 8.40 8.05 2rcyA1 ALA 259 HA 0.01 -0.02 0.32 -0.75 4.34 3.91 2rcyA1 ALA 259 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2rcyA1 GLY 261 HA2 -0.06 -0.10 0.30 -0.51 4.01 3.64 2rcyA1 GLY 261 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 2rcyA1 SER 262 H -0.00 0.43 -0.64 -0.55 8.46 7.70 2rcyA1 SER 262 HA -0.01 0.09 0.66 -0.75 4.49 4.48 2rcyA1 SER 262 HB2 0.00 0.16 0.14 -0.04 3.95 4.20 2rcyA1 SER 262 HB3 -0.00 -0.12 0.08 -0.04 3.93 3.85