============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 13 1.000 70.185 19.706 19.620 -99.200 -91.000 TYR 17 0.840 79.612 20.995 19.954 -99.200 -91.000 PHE 18 1.000 72.497 23.821 19.086 -99.200 -91.000 PHE 25 1.000 66.615 16.815 23.793 -99.200 -91.000 PHE 28 1.000 66.172 21.963 19.839 -99.200 -91.000 PHE 30 1.000 68.339 11.490 9.779 -99.200 -91.000 TYR 31 0.840 66.810 9.751 18.760 -99.200 -91.000 HIS 37 0.900 65.968 8.463 34.740 -99.200 -91.000 HIS 41 0.900 61.054 14.886 25.129 -99.200 -91.000 PHE 48 1.000 64.661 15.043 18.407 -99.200 -91.000 TYR 54 0.840 68.590 2.898 10.352 -99.200 -91.000 PHE 55 1.000 75.699 4.296 14.620 -99.200 -91.000 PHE 57 1.000 82.210 -0.847 16.951 -99.200 -91.000 TYR 61 0.840 81.660 -3.513 26.539 -99.200 -91.000 TYR 73 0.840 80.590 2.573 11.746 -99.200 -91.000 HIS 93 0.900 84.678 -2.123 21.812 -99.200 -91.000 PHE 97 1.000 89.899 1.796 31.021 -99.200 -91.000 TYR 105 0.840 86.355 10.851 39.431 -99.200 -91.000 TYR 109 0.840 86.324 13.753 45.612 -99.200 -91.000 HIS 111 0.900 75.813 15.756 46.494 -99.200 -91.000 PHE 115 1.000 87.607 17.893 41.107 -99.200 -91.000 PHE 124 1.000 104.008 11.478 46.261 -99.200 -91.000 TYR 134 0.840 98.723 13.203 42.417 -99.200 -91.000 PHE 137 1.000 91.834 17.370 37.234 -99.200 -91.000 TYR 141 0.840 99.460 10.945 32.380 -99.200 -91.000 TYR 154 0.840 92.518 8.537 16.814 -99.200 -91.000 PHE 155 1.000 92.435 12.105 25.494 -99.200 -91.000 PHE 162 1.000 91.934 18.897 32.540 -99.200 -91.000 TYR 166 0.840 96.450 16.303 32.560 -99.200 -91.000 PHE 167 1.000 97.450 11.055 27.848 -99.200 -91.000 HIS 169 0.900 104.221 11.179 20.613 -99.200 -91.000 TYR 172 0.840 88.504 17.985 21.774 -99.200 -91.000 PHE 178 1.000 77.385 15.874 16.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrhA1 LEU 1 HA 0.11 -0.06 0.23 -0.75 4.35 3.87 2nrhA1 LEU 1 HB2 0.04 -0.03 0.05 -0.04 1.64 1.67 2nrhA1 LEU 1 HB3 0.03 0.00 0.12 -0.04 1.64 1.75 2nrhA1 LEU 1 HG 0.09 0.01 -0.21 -0.04 1.64 1.50 2nrhA1 LEU 1 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2nrhA1 LEU 1 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2nrhA1 LEU 2 H 0.10 0.13 0.12 -0.55 8.37 8.17 2nrhA1 LEU 2 HA 0.07 0.31 1.03 -0.75 4.35 5.00 2nrhA1 LEU 2 HB2 0.08 -0.02 0.06 -0.04 1.64 1.73 2nrhA1 LEU 2 HB3 0.06 0.05 0.18 -0.04 1.64 1.89 2nrhA1 LEU 2 HG 0.21 -0.01 -0.20 -0.04 1.64 1.59 2nrhA1 LEU 2 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.92 2nrhA1 LEU 2 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.03 2nrhA1 LEU 3 H 0.00 0.65 0.31 -0.55 8.37 8.78 2nrhA1 LEU 3 HA 0.17 0.42 1.11 -0.75 4.35 5.30 2nrhA1 LEU 3 HB2 -0.02 -0.13 0.05 -0.04 1.64 1.50 2nrhA1 LEU 3 HB3 0.29 -0.06 -0.01 -0.04 1.64 1.81 2nrhA1 LEU 3 HG 0.02 0.20 -0.10 -0.04 1.64 1.72 2nrhA1 LEU 3 HD13 0.11 -0.05 -0.07 -0.04 0.93 0.88 2nrhA1 LEU 3 HD23 0.12 0.01 -0.24 -0.04 0.89 0.75 2nrhA1 CYS 4 H 0.18 0.72 0.36 -0.55 8.50 9.21 2nrhA1 CYS 4 HA -0.17 0.29 1.05 -0.75 4.58 4.99 2nrhA1 CYS 4 HB2 -0.14 0.07 -0.29 -0.04 2.97 2.57 2nrhA1 CYS 4 HB3 0.10 -0.04 -0.02 -0.04 2.97 2.96 2nrhA1 ASP 5 H -0.06 0.81 0.22 -0.55 8.40 8.82 2nrhA1 ASP 5 HA -0.08 0.10 0.86 -0.75 4.63 4.75 2nrhA1 ASP 5 HB2 -0.38 0.02 -0.01 -0.04 2.71 2.30 2nrhA1 ASP 5 HB3 -0.29 0.03 0.20 -0.04 2.70 2.60 2nrhA1 ILE 6 H -0.09 0.69 0.20 -0.55 8.25 8.50 2nrhA1 ILE 6 HA -0.30 0.10 0.88 -0.75 4.18 4.11 2nrhA1 ILE 6 HB -0.18 -0.06 0.25 -0.04 1.89 1.86 2nrhA1 ILE 6 HG12 -0.66 0.01 -0.11 -0.04 1.49 0.68 2nrhA1 ILE 6 HG13 -0.21 -0.03 -0.21 -0.04 1.21 0.72 2nrhA1 ILE 6 HG23 -0.45 0.00 -0.13 -0.04 0.93 0.32 2nrhA1 ILE 6 HD13 -0.29 0.03 -0.13 -0.04 0.88 0.45 2nrhA1 GLY 7 H -0.17 0.84 0.42 -0.55 8.43 8.97 2nrhA1 GLY 7 HA2 -0.10 0.06 0.70 -0.51 4.01 4.16 2nrhA1 GLY 7 HA3 -0.09 -0.09 0.40 -0.51 4.01 3.72 2nrhA1 ASN 8 H -0.06 0.07 0.18 -0.55 8.53 8.16 2nrhA1 ASN 8 HA -0.08 0.18 0.56 -0.75 4.76 4.67 2nrhA1 ASN 8 HB2 -0.05 -0.11 0.16 -0.04 2.88 2.83 2nrhA1 ASN 8 HB3 -0.05 0.09 0.06 -0.04 2.79 2.85 2nrhA1 ASN 8 HD21 -0.07 0.14 -0.00 -0.04 7.03 7.05 2nrhA1 ASN 8 HD22 -0.06 -0.09 0.02 -0.04 7.74 7.57 2nrhA1 SER 9 H -0.03 -0.14 0.06 -0.55 8.46 7.80 2nrhA1 SER 9 HA -0.01 0.29 0.97 -0.75 4.49 4.99 2nrhA1 SER 9 HB2 0.01 -0.12 0.14 -0.04 3.95 3.93 2nrhA1 SER 9 HB3 0.02 0.06 0.08 -0.04 3.93 4.06 2nrhA1 ASN 10 H -0.03 -0.11 0.08 -0.55 8.53 7.92 2nrhA1 ASN 10 HA 0.00 0.24 1.05 -0.75 4.76 5.30 2nrhA1 ASN 10 HB2 0.01 -0.15 0.08 -0.04 2.88 2.78 2nrhA1 ASN 10 HB3 0.02 0.15 -0.02 -0.04 2.79 2.90 2nrhA1 ASN 10 HD21 0.05 0.09 -0.08 -0.04 7.03 7.04 2nrhA1 ASN 10 HD22 0.03 -0.16 -0.01 -0.04 7.74 7.56 2nrhA1 ALA 11 H -0.01 0.71 0.17 -0.55 8.40 8.71 2nrhA1 ALA 11 HA -0.23 0.23 0.99 -0.75 4.34 4.57 2nrhA1 ALA 11 HB3 -0.36 0.02 0.03 -0.04 1.41 1.06 2nrhA1 ASN 12 H -0.11 0.20 0.09 -0.55 8.53 8.17 2nrhA1 ASN 12 HA -0.14 0.08 0.79 -0.75 4.76 4.74 2nrhA1 ASN 12 HB2 -0.00 -0.05 0.23 -0.04 2.88 3.02 2nrhA1 ASN 12 HB3 0.30 0.06 0.08 -0.04 2.79 3.19 2nrhA1 ASN 12 HD21 0.14 -0.14 0.05 -0.04 7.03 7.04 2nrhA1 ASN 12 HD22 0.38 0.10 0.05 -0.04 7.74 8.23 2nrhA1 PHE 13 H -0.39 0.91 0.58 -0.55 8.34 8.89 2nrhA1 PHE 13 HA -0.19 0.31 1.06 -0.75 4.62 5.04 2nrhA1 PHE 13 HB2 -2.11 0.04 0.12 -0.04 3.15 1.15 2nrhA1 PHE 13 HB3 -0.81 0.02 -0.05 -0.04 3.06 2.18 2nrhA1 PHE 13 HD2 -0.39 0.05 -0.07 -0.04 7.28 6.83 2nrhA1 PHE 13 HE2 -0.05 -0.03 -0.10 -0.04 7.38 7.16 2nrhA1 PHE 13 HZ -0.29 0.03 -0.10 -0.04 7.32 6.92 2nrhA1 LEU 14 H -0.22 0.62 0.25 -0.55 8.37 8.48 2nrhA1 LEU 14 HA -0.20 0.22 0.47 -0.75 4.35 4.09 2nrhA1 LEU 14 HB2 -1.36 -0.10 -0.14 -0.04 1.64 -0.01 2nrhA1 LEU 14 HB3 -1.08 -0.05 0.10 -0.04 1.64 0.57 2nrhA1 LEU 14 HG -0.21 0.23 -0.32 -0.04 1.64 1.30 2nrhA1 LEU 14 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2nrhA1 LEU 14 HD23 -0.25 -0.04 -0.08 -0.04 0.89 0.48 2nrhA1 ASP 15 H 0.04 0.46 -0.05 -0.55 8.40 8.31 2nrhA1 ASP 15 HA 0.04 0.31 0.73 -0.75 4.63 4.95 2nrhA1 ASP 15 HB2 0.18 -0.07 -0.03 -0.04 2.71 2.75 2nrhA1 ASP 15 HB3 0.13 0.04 0.14 -0.04 2.70 2.97 2nrhA1 LYS 18 HA 0.11 -0.06 0.32 -0.75 4.32 3.94 2nrhA1 LYS 18 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 2nrhA1 LYS 18 HB3 0.12 -0.16 0.28 -0.04 1.79 1.98 2nrhA1 LYS 18 HG2 0.18 0.17 -0.19 -0.04 1.46 1.58 2nrhA1 LYS 18 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 2nrhA1 LYS 18 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2nrhA1 LYS 18 HD3 0.11 -0.05 -0.00 -0.04 1.68 1.69 2nrhA1 LYS 18 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.84 2nrhA1 LYS 18 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2nrhA1 TYR 19 H 0.22 0.04 0.15 -0.55 8.29 8.16 2nrhA1 TYR 19 HA -0.01 0.30 0.71 -0.75 4.56 4.80 2nrhA1 TYR 19 HB2 0.06 -0.01 0.12 -0.04 3.06 3.18 2nrhA1 TYR 19 HB3 0.10 -0.04 0.11 -0.04 2.98 3.10 2nrhA1 TYR 19 HD2 0.19 0.04 -0.08 -0.04 7.15 7.25 2nrhA1 TYR 19 HE2 0.20 -0.05 -0.02 -0.04 6.85 6.94 2nrhA1 PHE 20 H -0.87 0.45 0.37 -0.55 8.34 7.74 2nrhA1 PHE 20 HA -0.23 -0.03 0.34 -0.75 4.62 3.95 2nrhA1 PHE 20 HB2 -0.06 -0.06 0.16 -0.04 3.15 3.15 2nrhA1 PHE 20 HB3 -0.05 0.35 0.02 -0.04 3.06 3.34 2nrhA1 PHE 20 HD2 -0.06 0.09 -0.32 -0.04 7.28 6.94 2nrhA1 PHE 20 HE2 -0.32 -0.01 -0.13 -0.04 7.38 6.88 2nrhA1 PHE 20 HZ -0.99 0.02 -0.09 -0.04 7.32 6.23 2nrhA1 THR 21 H 0.14 0.25 0.19 -0.55 8.28 8.32 2nrhA1 THR 21 HA -0.07 0.32 1.13 -0.75 4.39 5.02 2nrhA1 THR 21 HB 0.08 -0.01 -0.03 -0.04 4.32 4.33 2nrhA1 THR 21 HG23 0.04 0.01 -0.19 -0.04 1.22 1.03 2nrhA1 LEU 22 H 0.17 0.59 0.28 -0.55 8.37 8.86 2nrhA1 LEU 22 HA 0.16 0.16 0.87 -0.75 4.35 4.79 2nrhA1 LEU 22 HB2 0.31 -0.03 0.10 -0.04 1.64 1.97 2nrhA1 LEU 22 HB3 0.22 -0.03 0.10 -0.04 1.64 1.89 2nrhA1 LEU 22 HG 0.32 0.01 -0.12 -0.04 1.64 1.80 2nrhA1 LEU 22 HD13 0.14 0.02 -0.12 -0.04 0.93 0.93 2nrhA1 LEU 22 HD23 0.17 0.02 -0.06 -0.04 0.89 0.97 2nrhA1 ASN 23 H 0.11 0.15 0.16 -0.55 8.53 8.40 2nrhA1 ASN 23 HA 0.06 0.22 0.88 -0.75 4.76 5.16 2nrhA1 ASN 23 HB2 0.05 0.03 0.21 -0.04 2.88 3.14 2nrhA1 ASN 23 HB3 0.06 0.07 0.13 -0.04 2.79 3.01 2nrhA1 ASN 23 HD21 0.06 0.08 0.02 -0.04 7.03 7.15 2nrhA1 ASN 23 HD22 0.06 0.07 0.05 -0.04 7.74 7.87 2nrhA1 ILE 24 H 0.05 0.44 0.21 -0.55 8.25 8.39 2nrhA1 ILE 24 HA 0.11 0.08 0.25 -0.75 4.18 3.86 2nrhA1 ILE 24 HB 0.04 -0.01 0.10 -0.04 1.89 1.98 2nrhA1 ILE 24 HG12 -0.01 0.23 -0.26 -0.04 1.49 1.42 2nrhA1 ILE 24 HG13 -0.02 0.12 -0.18 -0.04 1.21 1.08 2nrhA1 ILE 24 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 2nrhA1 ILE 24 HD13 -0.12 0.00 -0.37 -0.04 0.88 0.35 2nrhA1 ASP 25 H 0.07 0.09 -0.07 -0.55 8.40 7.94 2nrhA1 ASP 25 HA 0.05 0.13 0.31 -0.75 4.63 4.36 2nrhA1 ASP 25 HB2 0.05 -0.04 0.05 -0.04 2.71 2.73 2nrhA1 ASP 25 HB3 0.04 0.09 0.04 -0.04 2.70 2.83 2nrhA1 GLN 26 H 0.10 -0.03 -0.44 -0.55 8.47 7.56 2nrhA1 GLN 26 HA 0.09 0.14 0.56 -0.75 4.36 4.39 2nrhA1 GLN 26 HB2 0.14 0.00 0.16 -0.04 2.15 2.42 2nrhA1 GLN 26 HB3 0.14 0.07 -0.03 -0.04 2.02 2.16 2nrhA1 GLN 26 HG2 0.07 0.09 0.01 -0.04 2.40 2.53 2nrhA1 GLN 26 HG3 0.08 -0.09 0.02 -0.04 2.39 2.35 2nrhA1 GLN 26 HE21 0.05 0.04 0.02 -0.04 6.97 7.04 2nrhA1 GLN 26 HE22 0.05 0.04 0.01 -0.04 7.69 7.74 2nrhA1 PHE 27 H 0.28 0.50 -0.00 -0.55 8.34 8.56 2nrhA1 PHE 27 HA 0.21 0.02 0.33 -0.75 4.62 4.42 2nrhA1 PHE 27 HB2 0.10 -0.09 0.01 -0.04 3.15 3.13 2nrhA1 PHE 27 HB3 0.06 0.04 0.11 -0.04 3.06 3.23 2nrhA1 PHE 27 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.22 2nrhA1 PHE 27 HE2 0.17 0.02 -0.14 -0.04 7.38 7.39 2nrhA1 PHE 27 HZ -0.39 0.05 -0.12 -0.04 7.32 6.81 2nrhA1 LEU 28 H 0.17 0.44 -0.32 -0.55 8.37 8.11 2nrhA1 LEU 28 HA -0.16 0.04 0.35 -0.75 4.35 3.83 2nrhA1 LEU 28 HB2 0.02 0.09 0.04 -0.04 1.64 1.75 2nrhA1 LEU 28 HB3 -0.07 0.01 -0.06 -0.04 1.64 1.48 2nrhA1 LEU 28 HG 0.04 -0.02 -0.05 -0.04 1.64 1.57 2nrhA1 LEU 28 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2nrhA1 LEU 28 HD23 -0.37 0.00 -0.01 -0.04 0.89 0.47 2nrhA1 GLU 29 H 0.05 0.26 -0.33 -0.55 8.60 8.04 2nrhA1 GLU 29 HA -0.00 0.16 0.79 -0.75 4.29 4.48 2nrhA1 GLU 29 HB2 0.03 0.02 0.12 -0.04 2.09 2.21 2nrhA1 GLU 29 HB3 0.03 -0.04 0.08 -0.04 1.99 2.01 2nrhA1 GLU 29 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 2nrhA1 GLU 29 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 2nrhA1 PHE 30 H 0.11 0.31 -0.43 -0.55 8.34 7.77 2nrhA1 PHE 30 HA -0.03 0.06 0.29 -0.75 4.62 4.18 2nrhA1 PHE 30 HB2 0.03 -0.09 -0.04 -0.04 3.15 3.01 2nrhA1 PHE 30 HB3 -0.11 0.23 0.14 -0.04 3.06 3.28 2nrhA1 PHE 30 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.22 2nrhA1 PHE 30 HE2 0.09 0.01 -0.02 -0.04 7.38 7.42 2nrhA1 PHE 30 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 2nrhA1 ILE 36 HA -0.12 0.14 0.33 -0.75 4.18 3.78 2nrhA1 ILE 36 HB -1.13 -0.07 -0.01 -0.04 1.89 0.65 2nrhA1 ILE 36 HG12 -0.02 -0.07 -0.04 -0.04 1.49 1.32 2nrhA1 ILE 36 HG13 -0.03 -0.01 0.04 -0.04 1.21 1.16 2nrhA1 ILE 36 HG23 -0.19 -0.03 -0.39 -0.04 0.93 0.28 2nrhA1 ILE 36 HD13 -0.16 -0.00 0.19 -0.04 0.88 0.87 2nrhA1 PHE 37 H 0.11 0.31 0.26 -0.55 8.34 8.47 2nrhA1 PHE 37 HA 0.05 0.27 0.92 -0.75 4.62 5.11 2nrhA1 PHE 37 HB2 0.02 -0.05 0.13 -0.04 3.15 3.22 2nrhA1 PHE 37 HB3 -0.00 -0.06 0.04 -0.04 3.06 3.00 2nrhA1 PHE 37 HD2 -0.04 0.00 0.00 -0.04 7.28 7.21 2nrhA1 PHE 37 HE2 -0.06 -0.02 -0.00 -0.04 7.38 7.26 2nrhA1 PHE 37 HZ -0.05 0.28 -0.06 -0.04 7.32 7.45 2nrhA1 TYR 38 H 0.08 0.58 0.36 -0.55 8.29 8.76 2nrhA1 TYR 38 HA 0.12 0.24 1.06 -0.75 4.56 5.22 2nrhA1 TYR 38 HB2 0.14 -0.01 0.02 -0.04 3.06 3.16 2nrhA1 TYR 38 HB3 0.26 0.09 -0.36 -0.04 2.98 2.92 2nrhA1 TYR 38 HD2 0.21 0.05 -0.41 -0.04 7.15 6.96 2nrhA1 TYR 38 HE2 0.13 0.06 -0.29 -0.04 6.85 6.70 2nrhA1 ILE 39 H 0.15 0.52 0.40 -0.55 8.25 8.77 2nrhA1 ILE 39 HA 0.01 0.08 0.56 -0.75 4.18 4.07 2nrhA1 ILE 39 HB -0.11 -0.09 0.00 -0.04 1.89 1.65 2nrhA1 ILE 39 HG12 -0.04 0.11 0.07 -0.04 1.49 1.60 2nrhA1 ILE 39 HG13 -0.07 -0.12 -0.07 -0.04 1.21 0.91 2nrhA1 ILE 39 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 2nrhA1 ILE 39 HD13 -0.20 -0.02 -0.18 -0.04 0.88 0.44 2nrhA1 ASN 40 H 0.05 0.25 0.11 -0.55 8.53 8.40 2nrhA1 ASN 40 HA -0.02 0.28 0.96 -0.75 4.76 5.22 2nrhA1 ASN 40 HB2 0.09 0.12 -0.18 -0.04 2.88 2.87 2nrhA1 ASN 40 HB3 0.21 0.04 -0.03 -0.04 2.79 2.97 2nrhA1 ASN 40 HD21 -0.01 0.20 -0.33 -0.04 7.03 6.85 2nrhA1 ASN 40 HD22 0.06 0.03 -0.22 -0.04 7.74 7.57 2nrhA1 VAL 41 H -0.08 0.49 0.22 -0.55 8.24 8.32 2nrhA1 VAL 41 HA -0.05 0.31 0.89 -0.75 4.13 4.52 2nrhA1 VAL 41 HB -0.07 0.03 0.18 -0.04 2.12 2.22 2nrhA1 VAL 41 HG13 -0.10 0.00 -0.02 -0.04 0.97 0.81 2nrhA1 VAL 41 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.82 2nrhA1 ASN 42 H -0.08 0.17 -0.13 -0.55 8.53 7.96 2nrhA1 ASN 42 HA -0.10 0.07 0.52 -0.75 4.76 4.50 2nrhA1 ASN 42 HB2 -0.11 0.20 -0.17 -0.04 2.88 2.76 2nrhA1 ASN 42 HB3 -0.10 0.02 0.03 -0.04 2.79 2.70 2nrhA1 ASN 42 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.95 2nrhA1 ASN 42 HD22 -0.09 0.31 0.06 -0.04 7.74 7.98 2nrhA1 GLU 43 H -0.11 0.32 0.17 -0.55 8.60 8.43 2nrhA1 GLU 43 HA -0.02 0.10 0.39 -0.75 4.29 4.01 2nrhA1 GLU 43 HB2 -0.22 -0.03 0.16 -0.04 2.09 1.96 2nrhA1 GLU 43 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.91 2nrhA1 GLU 43 HG2 -0.05 0.03 0.07 -0.04 2.34 2.35 2nrhA1 GLU 43 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 2nrhA1 HIS 44 H -0.15 0.10 -0.23 -0.55 8.41 7.59 2nrhA1 HIS 44 HA -0.00 0.12 0.25 -0.75 4.63 4.25 2nrhA1 HIS 44 HB2 -0.01 -0.00 0.01 -0.04 3.26 3.22 2nrhA1 HIS 44 HB3 -0.01 0.06 0.12 -0.04 3.20 3.33 2nrhA1 HIS 44 HD2 -0.00 0.01 -0.16 -0.04 6.97 6.77 2nrhA1 HIS 44 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 2nrhA1 LEU 45 H 0.03 0.36 -0.75 -0.55 8.37 7.46 2nrhA1 LEU 45 HA 0.07 0.15 0.80 -0.75 4.35 4.62 2nrhA1 LEU 45 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.64 2nrhA1 LEU 45 HB3 -0.00 0.01 0.02 -0.04 1.64 1.62 2nrhA1 LEU 45 HG -0.00 -0.09 -0.18 -0.04 1.64 1.32 2nrhA1 LEU 45 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 2nrhA1 LEU 45 HD23 0.09 0.04 -0.08 -0.04 0.89 0.89 2nrhA1 LYS 46 H 0.04 0.51 -0.08 -0.55 8.42 8.35 2nrhA1 LYS 46 HA 0.04 0.05 0.32 -0.75 4.32 3.97 2nrhA1 LYS 46 HB2 0.04 0.11 0.19 -0.04 1.87 2.17 2nrhA1 LYS 46 HB3 0.04 0.02 -0.03 -0.04 1.79 1.78 2nrhA1 LYS 46 HG2 0.05 0.00 -0.01 -0.04 1.46 1.46 2nrhA1 LYS 46 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.38 2nrhA1 LYS 46 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2nrhA1 LYS 46 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 2nrhA1 LYS 46 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2nrhA1 LYS 46 HE3 0.03 0.01 -0.03 -0.04 2.99 2.97 2nrhA1 GLU 47 H 0.05 0.14 -0.15 -0.55 8.60 8.09 2nrhA1 GLU 47 HA 0.04 0.07 0.31 -0.75 4.29 3.96 2nrhA1 GLU 47 HB2 0.04 0.06 -0.03 -0.04 2.09 2.12 2nrhA1 GLU 47 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 2nrhA1 GLU 47 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.28 2nrhA1 GLU 47 HG3 0.07 -0.03 0.02 -0.04 2.34 2.37 2nrhA1 HIS 48 H 0.13 0.10 -0.21 -0.55 8.41 7.89 2nrhA1 HIS 48 HA -0.02 0.03 0.26 -0.75 4.63 4.15 2nrhA1 HIS 48 HB2 0.00 -0.03 0.08 -0.04 3.26 3.28 2nrhA1 HIS 48 HB3 -0.00 0.05 0.04 -0.04 3.20 3.25 2nrhA1 HIS 48 HD2 -0.03 -0.03 0.03 -0.04 6.97 6.89 2nrhA1 HIS 48 HE1 -0.30 0.09 -0.07 -0.04 7.75 7.42 2nrhA1 LEU 49 H -0.02 0.35 -0.43 -0.55 8.37 7.72 2nrhA1 LEU 49 HA -0.42 0.04 0.39 -0.75 4.35 3.60 2nrhA1 LEU 49 HB2 -0.07 0.15 0.11 -0.04 1.64 1.79 2nrhA1 LEU 49 HB3 -0.25 -0.01 -0.07 -0.04 1.64 1.28 2nrhA1 LEU 49 HG -0.15 -0.04 -0.06 -0.04 1.64 1.35 2nrhA1 LEU 49 HD13 -0.15 -0.00 -0.17 -0.04 0.93 0.56 2nrhA1 LEU 49 HD23 -1.02 -0.01 -0.09 -0.04 0.89 -0.27 2nrhA1 LYS 50 H -0.00 0.38 0.01 -0.55 8.42 8.25 2nrhA1 LYS 50 HA 0.06 0.08 0.49 -0.75 4.32 4.19 2nrhA1 LYS 50 HB2 0.03 0.08 0.18 -0.04 1.87 2.11 2nrhA1 LYS 50 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 2nrhA1 LYS 50 HG2 0.07 0.03 0.04 -0.04 1.46 1.55 2nrhA1 LYS 50 HG3 0.07 -0.02 0.02 -0.04 1.46 1.49 2nrhA1 LYS 50 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2nrhA1 LYS 50 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2nrhA1 LYS 50 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2nrhA1 LYS 50 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 2nrhA1 ASN 51 H -0.04 0.35 -0.14 -0.55 8.53 8.16 2nrhA1 ASN 51 HA -0.02 -0.05 0.41 -0.75 4.76 4.35 2nrhA1 ASN 51 HB2 -0.08 0.07 0.10 -0.04 2.88 2.92 2nrhA1 ASN 51 HB3 -0.10 -0.01 -0.06 -0.04 2.79 2.58 2nrhA1 ASN 51 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.94 2nrhA1 ASN 51 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 2nrhA1 GLN 52 H -0.14 0.36 -0.53 -0.55 8.47 7.61 2nrhA1 GLN 52 HA -0.04 -0.04 0.42 -0.75 4.36 3.95 2nrhA1 GLN 52 HB2 -0.17 0.09 0.20 -0.04 2.15 2.23 2nrhA1 GLN 52 HB3 0.08 -0.13 0.06 -0.04 2.02 1.99 2nrhA1 GLN 52 HG2 -0.56 0.37 0.14 -0.04 2.40 2.31 2nrhA1 GLN 52 HG3 -0.69 -0.07 0.00 -0.04 2.39 1.59 2nrhA1 GLN 52 HE21 -0.13 -0.05 -0.05 -0.04 6.97 6.70 2nrhA1 GLN 52 HE22 -0.41 0.12 -0.02 -0.04 7.69 7.34 2nrhA1 LYS 53 H 0.05 0.06 0.26 -0.55 8.42 8.23 2nrhA1 LYS 53 HA 0.07 0.28 0.40 -0.75 4.32 4.32 2nrhA1 LYS 53 HB2 0.03 0.01 0.16 -0.04 1.87 2.02 2nrhA1 LYS 53 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 2nrhA1 LYS 53 HG2 0.02 -0.07 0.04 -0.04 1.46 1.40 2nrhA1 LYS 53 HG3 0.04 0.04 0.11 -0.04 1.46 1.61 2nrhA1 LYS 53 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 2nrhA1 LYS 53 HD3 0.04 0.15 -0.12 -0.04 1.68 1.70 2nrhA1 LYS 53 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 2nrhA1 LYS 53 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2nrhA1 ASN 54 H 0.11 -0.05 -0.00 -0.55 8.53 8.04 2nrhA1 ASN 54 HA -0.02 0.11 0.61 -0.75 4.76 4.71 2nrhA1 ASN 54 HB2 -0.07 0.10 0.02 -0.04 2.88 2.89 2nrhA1 ASN 54 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.76 2nrhA1 ASN 54 HD21 0.28 -0.02 -0.21 -0.04 7.03 7.04 2nrhA1 ASN 54 HD22 -0.03 0.05 -0.63 -0.04 7.74 7.09 2nrhA1 PHE 55 H 0.39 0.03 -0.35 -0.55 8.34 7.85 2nrhA1 PHE 55 HA 0.11 0.45 0.71 -0.75 4.62 5.13 2nrhA1 PHE 55 HB2 0.05 0.20 0.13 -0.04 3.15 3.50 2nrhA1 PHE 55 HB3 0.24 -0.12 -0.09 -0.04 3.06 3.05 2nrhA1 PHE 55 HD2 -0.07 -0.09 -0.07 -0.04 7.28 7.01 2nrhA1 PHE 55 HE2 0.16 -0.06 0.02 -0.04 7.38 7.45 2nrhA1 PHE 55 HZ 0.46 -0.04 -0.29 -0.04 7.32 7.41 2nrhA1 ILE 56 H 0.09 0.66 0.33 -0.55 8.25 8.78 2nrhA1 ILE 56 HA 0.11 0.14 0.91 -0.75 4.18 4.58 2nrhA1 ILE 56 HB -0.40 -0.03 0.09 -0.04 1.89 1.51 2nrhA1 ILE 56 HG12 -0.07 -0.03 -0.02 -0.04 1.49 1.33 2nrhA1 ILE 56 HG13 -0.01 0.08 -0.11 -0.04 1.21 1.13 2nrhA1 ILE 56 HG23 0.19 -0.02 -0.13 -0.04 0.93 0.94 2nrhA1 ILE 56 HD13 -0.32 0.03 -0.21 -0.04 0.88 0.33 2nrhA1 ASN 57 H 0.01 0.18 0.11 -0.55 8.53 8.28 2nrhA1 ASN 57 HA -1.04 0.09 0.62 -0.75 4.76 3.68 2nrhA1 ASN 57 HB2 -0.12 0.07 0.10 -0.04 2.88 2.89 2nrhA1 ASN 57 HB3 -0.05 0.03 0.09 -0.04 2.79 2.81 2nrhA1 ASN 57 HD21 0.04 -0.07 0.01 -0.04 7.03 6.97 2nrhA1 ASN 57 HD22 0.08 0.08 -0.01 -0.04 7.74 7.85 2nrhA1 LEU 58 H -0.14 0.44 0.43 -0.55 8.37 8.56 2nrhA1 LEU 58 HA 0.27 0.24 0.80 -0.75 4.35 4.91 2nrhA1 LEU 58 HB2 0.19 -0.01 0.01 -0.04 1.64 1.78 2nrhA1 LEU 58 HB3 0.17 -0.04 0.01 -0.04 1.64 1.74 2nrhA1 LEU 58 HG 0.17 0.00 -0.02 -0.04 1.64 1.75 2nrhA1 LEU 58 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2nrhA1 LEU 58 HD23 -0.13 0.03 -0.07 -0.04 0.89 0.68 2nrhA1 GLU 59 H 0.02 0.02 0.13 -0.55 8.60 8.22 2nrhA1 GLU 59 HA 0.16 0.01 0.40 -0.75 4.29 4.11 2nrhA1 GLU 59 HB2 -0.05 -0.13 0.18 -0.04 2.09 2.05 2nrhA1 GLU 59 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 2nrhA1 GLU 59 HG2 -0.02 0.10 -0.25 -0.04 2.34 2.12 2nrhA1 GLU 59 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.22 2nrhA1 PRO 60 HA -0.05 0.11 0.49 -0.51 4.44 4.48 2nrhA1 PRO 60 HB2 -0.34 0.07 -0.02 -0.04 2.28 1.95 2nrhA1 PRO 60 HB3 -0.13 -0.03 0.07 -0.04 2.02 1.89 2nrhA1 PRO 60 HG2 -0.39 0.14 -0.10 -0.04 2.03 1.64 2nrhA1 PRO 60 HG3 -0.12 0.01 -0.03 -0.04 2.03 1.86 2nrhA1 PRO 60 HD2 0.04 0.04 -0.43 -0.04 3.68 3.29 2nrhA1 PRO 60 HD3 -0.03 0.02 -0.01 -0.04 3.65 3.59 2nrhA1 TYR 61 H 0.15 0.36 -0.44 -0.55 8.29 7.81 2nrhA1 TYR 61 HA -0.06 0.12 0.61 -0.75 4.56 4.47 2nrhA1 TYR 61 HB2 -0.25 0.04 0.02 -0.04 3.06 2.83 2nrhA1 TYR 61 HB3 -0.18 0.00 0.02 -0.04 2.98 2.79 2nrhA1 TYR 61 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.08 2nrhA1 TYR 61 HE2 0.00 0.09 -0.00 -0.04 6.85 6.90 2nrhA1 PHE 62 H 0.29 0.25 -0.14 -0.55 8.34 8.19 2nrhA1 PHE 62 HA -0.23 0.03 0.34 -0.75 4.62 4.01 2nrhA1 PHE 62 HB2 -0.13 0.06 0.06 -0.04 3.15 3.10 2nrhA1 PHE 62 HB3 -0.22 -0.03 -0.13 -0.04 3.06 2.64 2nrhA1 PHE 62 HD2 -0.36 0.11 -0.05 -0.04 7.28 6.94 2nrhA1 PHE 62 HE2 -0.15 -0.07 -0.28 -0.04 7.38 6.85 2nrhA1 PHE 62 HZ -0.11 -0.09 -0.21 -0.04 7.32 6.88 2nrhA1 LEU 63 H 0.00 0.28 0.16 -0.55 8.37 8.27 2nrhA1 LEU 63 HA 0.11 0.11 0.65 -0.75 4.35 4.47 2nrhA1 LEU 63 HB2 0.08 -0.01 0.14 -0.04 1.64 1.82 2nrhA1 LEU 63 HB3 0.07 -0.07 -0.00 -0.04 1.64 1.60 2nrhA1 LEU 63 HG 0.02 0.20 -0.36 -0.04 1.64 1.46 2nrhA1 LEU 63 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2nrhA1 LEU 63 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2nrhA1 PHE 64 H 0.21 0.27 -0.01 -0.55 8.34 8.25 2nrhA1 PHE 64 HA 0.18 0.16 0.77 -0.75 4.62 4.98 2nrhA1 PHE 64 HB2 0.14 0.01 -0.37 -0.04 3.15 2.89 2nrhA1 PHE 64 HB3 0.04 -0.05 -0.06 -0.04 3.06 2.94 2nrhA1 PHE 64 HD2 0.21 -0.03 -0.18 -0.04 7.28 7.24 2nrhA1 PHE 64 HE2 -0.13 0.01 -0.19 -0.04 7.38 7.03 2nrhA1 PHE 64 HZ -0.10 -0.02 -0.11 -0.04 7.32 7.05 2nrhA1 ASP 65 H -0.26 0.18 0.13 -0.55 8.40 7.91 2nrhA1 ASP 65 HA -0.03 0.14 1.06 -0.75 4.63 5.05 2nrhA1 ASP 65 HB2 -0.10 -0.00 0.13 -0.04 2.71 2.70 2nrhA1 ASP 65 HB3 -0.09 0.04 -0.01 -0.04 2.70 2.60 2nrhA1 THR 66 H 0.05 0.29 0.28 -0.55 8.28 8.35 2nrhA1 THR 66 HA 0.10 0.36 0.83 -0.75 4.39 4.93 2nrhA1 THR 66 HB 0.44 0.14 -0.14 -0.04 4.32 4.72 2nrhA1 THR 66 HG23 0.28 0.04 -0.02 -0.04 1.22 1.49 2nrhA1 ILE 67 H 0.09 0.42 0.19 -0.55 8.25 8.41 2nrhA1 ILE 67 HA 0.06 0.19 0.90 -0.75 4.18 4.58 2nrhA1 ILE 67 HB 0.02 -0.03 0.20 -0.04 1.89 2.04 2nrhA1 ILE 67 HG12 0.03 0.10 0.14 -0.04 1.49 1.71 2nrhA1 ILE 67 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.12 2nrhA1 ILE 67 HG23 0.01 0.00 -0.01 -0.04 0.93 0.90 2nrhA1 ILE 67 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 2nrhA1 TYR 68 H 0.30 0.09 -0.45 -0.55 8.29 7.68 2nrhA1 TYR 68 HA 0.06 0.12 0.59 -0.75 4.56 4.58 2nrhA1 TYR 68 HB2 0.13 -0.00 -0.06 -0.04 3.06 3.08 2nrhA1 TYR 68 HB3 0.29 -0.02 0.00 -0.04 2.98 3.21 2nrhA1 TYR 68 HD2 0.08 -0.11 -0.38 -0.04 7.15 6.70 2nrhA1 TYR 68 HE2 0.06 0.14 -0.21 -0.04 6.85 6.80 2nrhA1 GLN 69 H -0.20 0.17 0.12 -0.55 8.47 8.02 2nrhA1 GLN 69 HA 0.08 0.14 0.71 -0.75 4.36 4.54 2nrhA1 GLN 69 HB2 -0.02 0.01 -0.05 -0.04 2.15 2.04 2nrhA1 GLN 69 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 2nrhA1 GLN 69 HG2 -0.08 0.06 0.10 -0.04 2.40 2.44 2nrhA1 GLN 69 HG3 -0.17 -0.02 0.13 -0.04 2.39 2.29 2nrhA1 GLN 69 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 2nrhA1 GLN 69 HE22 -0.07 0.03 0.04 -0.04 7.69 7.65 2nrhA1 GLY 70 H 0.09 0.18 0.15 -0.55 8.43 8.31 2nrhA1 GLY 70 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 2nrhA1 GLY 70 HA3 0.07 0.05 0.38 -0.51 4.01 4.00 2nrhA1 LEU 71 H 0.24 0.17 -0.24 -0.55 8.37 7.99 2nrhA1 LEU 71 HA -0.00 0.01 0.51 -0.75 4.35 4.12 2nrhA1 LEU 71 HB2 0.05 0.07 -0.07 -0.04 1.64 1.65 2nrhA1 LEU 71 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.56 2nrhA1 LEU 71 HG -0.35 0.02 -0.20 -0.04 1.64 1.06 2nrhA1 LEU 71 HD13 -0.70 -0.02 -0.09 -0.04 0.93 0.08 2nrhA1 LEU 71 HD23 -0.58 0.02 -0.16 -0.04 0.89 0.12 2nrhA1 GLY 72 H -0.10 0.10 0.12 -0.55 8.43 8.01 2nrhA1 GLY 72 HA2 -0.09 0.16 0.42 -0.51 4.01 3.98 2nrhA1 GLY 72 HA3 -0.11 -0.05 0.32 -0.51 4.01 3.66 2nrhA1 ILE 73 H -0.15 0.18 0.15 -0.55 8.25 7.88 2nrhA1 ILE 73 HA -0.36 0.20 0.23 -0.75 4.18 3.49 2nrhA1 ILE 73 HB -0.20 0.13 0.10 -0.04 1.89 1.88 2nrhA1 ILE 73 HG12 -0.27 -0.01 0.07 -0.04 1.49 1.23 2nrhA1 ILE 73 HG13 -0.51 -0.06 -0.03 -0.04 1.21 0.57 2nrhA1 ILE 73 HG23 -0.14 -0.02 -0.04 -0.04 0.93 0.69 2nrhA1 ILE 73 HD13 -0.83 0.03 0.03 -0.04 0.88 0.07 2nrhA1 ASP 74 H -0.19 0.04 -0.18 -0.55 8.40 7.53 2nrhA1 ASP 74 HA -0.23 0.13 0.49 -0.75 4.63 4.27 2nrhA1 ASP 74 HB2 -0.15 0.02 -0.06 -0.04 2.71 2.48 2nrhA1 ASP 74 HB3 -0.15 0.00 -0.03 -0.04 2.70 2.48 2nrhA1 ARG 75 H -0.24 0.10 -0.43 -0.55 8.46 7.34 2nrhA1 ARG 75 HA -0.22 0.06 0.36 -0.75 4.34 3.78 2nrhA1 ARG 75 HB2 -0.31 0.13 -0.00 -0.04 1.90 1.67 2nrhA1 ARG 75 HB3 -0.29 0.08 -0.09 -0.04 1.80 1.45 2nrhA1 ARG 75 HG2 -0.17 0.03 -0.10 -0.04 1.67 1.38 2nrhA1 ARG 75 HG3 -0.17 -0.19 -0.10 -0.04 1.67 1.17 2nrhA1 ARG 75 HD2 -0.12 -0.03 -0.07 -0.04 3.22 2.96 2nrhA1 ARG 75 HD3 -0.19 -0.09 -0.00 -0.04 3.22 2.89 2nrhA1 ILE 76 H -0.43 0.44 -0.18 -0.55 8.25 7.53 2nrhA1 ILE 76 HA -1.02 0.09 0.18 -0.75 4.18 2.67 2nrhA1 ILE 76 HB -0.57 -0.07 0.04 -0.04 1.89 1.25 2nrhA1 ILE 76 HG12 -0.66 0.05 -0.12 -0.04 1.49 0.72 2nrhA1 ILE 76 HG13 -0.49 -0.05 -0.15 -0.04 1.21 0.47 2nrhA1 ILE 76 HG23 -0.59 0.02 -0.27 -0.04 0.93 0.05 2nrhA1 ILE 76 HD13 -0.21 -0.01 -0.18 -0.04 0.88 0.44 2nrhA1 ALA 77 H -0.49 0.54 -0.22 -0.55 8.40 7.69 2nrhA1 ALA 77 HA -0.10 0.07 0.33 -0.75 4.34 3.88 2nrhA1 ALA 77 HB3 -0.30 -0.01 0.05 -0.04 1.41 1.11 2nrhA1 ALA 78 H -0.21 0.46 -0.29 -0.55 8.40 7.81 2nrhA1 ALA 78 HA -0.11 -0.04 0.20 -0.75 4.34 3.64 2nrhA1 ALA 78 HB3 -0.14 -0.02 -0.07 -0.04 1.41 1.15 2nrhA1 CYS 79 H -0.20 0.58 -0.22 -0.55 8.50 8.11 2nrhA1 CYS 79 HA -0.08 0.01 0.34 -0.75 4.58 4.09 2nrhA1 CYS 79 HB2 -0.30 0.14 0.01 -0.04 2.97 2.78 2nrhA1 CYS 79 HB3 0.11 0.05 -0.08 -0.04 2.97 3.01 2nrhA1 TYR 80 H 0.06 0.19 -0.60 -0.55 8.29 7.39 2nrhA1 TYR 80 HA 0.19 0.06 0.03 -0.75 4.56 4.08 2nrhA1 TYR 80 HB2 0.07 0.04 0.00 -0.04 3.06 3.13 2nrhA1 TYR 80 HB3 0.10 -0.04 0.09 -0.04 2.98 3.09 2nrhA1 TYR 80 HD2 0.28 -0.01 -0.06 -0.04 7.15 7.32 2nrhA1 TYR 80 HE2 0.10 0.08 -0.01 -0.04 6.85 6.97 2nrhA1 THR 81 H -0.01 0.16 -0.32 -0.55 8.28 7.57 2nrhA1 THR 81 HA -0.19 0.21 0.71 -0.75 4.39 4.37 2nrhA1 THR 81 HB -0.06 -0.04 0.11 -0.04 4.32 4.29 2nrhA1 THR 81 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 2nrhA1 ILE 82 H -0.10 0.62 -0.36 -0.55 8.25 7.86 2nrhA1 ILE 82 HA -0.21 0.09 0.88 -0.75 4.18 4.18 2nrhA1 ILE 82 HB -0.17 0.11 -0.05 -0.04 1.89 1.73 2nrhA1 ILE 82 HG12 -0.87 -0.04 -0.18 -0.04 1.49 0.36 2nrhA1 ILE 82 HG13 -0.54 0.03 -0.19 -0.04 1.21 0.47 2nrhA1 ILE 82 HG23 -0.31 -0.02 -0.43 -0.04 0.93 0.13 2nrhA1 ILE 82 HD13 -0.21 -0.08 -0.22 -0.04 0.88 0.33 2nrhA1 GLU 83 H -0.09 0.11 0.10 -0.55 8.60 8.17 2nrhA1 GLU 83 HA -0.07 0.14 0.44 -0.75 4.29 4.05 2nrhA1 GLU 83 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.10 2nrhA1 GLU 83 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 2nrhA1 GLU 83 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2nrhA1 GLU 83 HG3 -0.07 0.06 -0.05 -0.04 2.34 2.23 2nrhA1 ASP 84 H -0.02 0.11 0.04 -0.55 8.40 7.99 2nrhA1 ASP 84 HA 0.01 0.14 0.77 -0.75 4.63 4.80 2nrhA1 ASP 84 HB2 0.03 -0.08 0.06 -0.04 2.71 2.68 2nrhA1 ASP 84 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 2nrhA1 GLY 85 H 0.04 0.77 0.21 -0.55 8.43 8.90 2nrhA1 GLY 85 HA2 0.09 -0.00 0.31 -0.51 4.01 3.90 2nrhA1 GLY 85 HA3 0.27 0.09 0.67 -0.51 4.01 4.52 2nrhA1 VAL 86 H 0.05 0.65 0.26 -0.55 8.24 8.64 2nrhA1 VAL 86 HA -0.01 0.33 1.03 -0.75 4.13 4.72 2nrhA1 VAL 86 HB -0.12 -0.05 0.16 -0.04 2.12 2.07 2nrhA1 VAL 86 HG13 -0.12 -0.03 -0.19 -0.04 0.97 0.59 2nrhA1 VAL 86 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2nrhA1 VAL 87 H -0.06 0.80 0.29 -0.55 8.24 8.73 2nrhA1 VAL 87 HA -0.06 0.23 0.97 -0.75 4.13 4.52 2nrhA1 VAL 87 HB -0.08 -0.08 0.03 -0.04 2.12 1.96 2nrhA1 VAL 87 HG13 -0.09 -0.03 -0.37 -0.04 0.97 0.44 2nrhA1 VAL 87 HG23 -0.09 0.05 -0.28 -0.04 0.95 0.58 2nrhA1 VAL 88 H -0.24 0.86 0.35 -0.55 8.24 8.66 2nrhA1 VAL 88 HA -0.18 0.38 1.07 -0.75 4.13 4.65 2nrhA1 VAL 88 HB -0.85 0.04 0.18 -0.04 2.12 1.44 2nrhA1 VAL 88 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 2nrhA1 VAL 88 HG23 -0.45 0.01 -0.15 -0.04 0.95 0.31 2nrhA1 ASP 89 H -0.07 0.60 0.28 -0.55 8.40 8.67 2nrhA1 ASP 89 HA 0.05 0.16 0.85 -0.75 4.63 4.93 2nrhA1 ASP 89 HB2 -0.07 0.10 -0.14 -0.04 2.71 2.57 2nrhA1 ASP 89 HB3 -0.06 -0.08 0.12 -0.04 2.70 2.64 2nrhA1 ALA 90 H 0.14 0.52 0.21 -0.55 8.40 8.72 2nrhA1 ALA 90 HA 0.10 0.26 0.99 -0.75 4.34 4.94 2nrhA1 ALA 90 HB3 0.20 0.02 -0.13 -0.04 1.41 1.45 2nrhA1 GLY 91 H 0.06 0.86 0.23 -0.55 8.43 9.04 2nrhA1 GLY 91 HA2 0.07 0.08 0.69 -0.51 4.01 4.35 2nrhA1 GLY 91 HA3 0.04 -0.08 0.45 -0.51 4.01 3.91 2nrhA1 SER 92 H 0.02 0.05 0.21 -0.55 8.46 8.19 2nrhA1 SER 92 HA 0.02 0.05 0.53 -0.75 4.49 4.35 2nrhA1 SER 92 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 2nrhA1 SER 92 HB3 -0.02 0.14 0.02 -0.04 3.93 4.03 2nrhA1 ALA 93 H 0.00 0.04 -0.07 -0.55 8.40 7.83 2nrhA1 ALA 93 HA 0.02 0.17 0.78 -0.75 4.34 4.56 2nrhA1 ALA 93 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.37 2nrhA1 ILE 94 H 0.04 0.73 0.15 -0.55 8.25 8.61 2nrhA1 ILE 94 HA 0.04 0.37 1.17 -0.75 4.18 5.00 2nrhA1 ILE 94 HB 0.10 0.01 0.03 -0.04 1.89 1.99 2nrhA1 ILE 94 HG12 0.15 -0.11 -0.10 -0.04 1.49 1.39 2nrhA1 ILE 94 HG13 0.13 -0.12 -0.57 -0.04 1.21 0.61 2nrhA1 ILE 94 HG23 0.07 0.01 -0.27 -0.04 0.93 0.69 2nrhA1 ILE 94 HD13 0.24 0.03 -0.09 -0.04 0.88 1.02 2nrhA1 THR 95 H -0.05 0.41 0.25 -0.55 8.28 8.35 2nrhA1 THR 95 HA -0.13 0.27 0.93 -0.75 4.39 4.71 2nrhA1 THR 95 HB -0.13 0.09 -0.00 -0.04 4.32 4.23 2nrhA1 THR 95 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.97 2nrhA1 ILE 96 H -0.37 0.68 0.33 -0.55 8.25 8.34 2nrhA1 ILE 96 HA -0.26 0.25 0.93 -0.75 4.18 4.35 2nrhA1 ILE 96 HB -1.46 -0.05 0.14 -0.04 1.89 0.47 2nrhA1 ILE 96 HG12 -0.26 0.03 -0.12 -0.04 1.49 1.10 2nrhA1 ILE 96 HG13 -0.28 -0.07 -0.64 -0.04 1.21 0.18 2nrhA1 ILE 96 HG23 -0.27 0.02 -0.17 -0.04 0.93 0.48 2nrhA1 ILE 96 HD13 -0.32 0.01 -0.19 -0.04 0.88 0.34 2nrhA1 ASP 97 H -0.14 0.73 0.25 -0.55 8.40 8.69 2nrhA1 ASP 97 HA 0.01 0.25 1.19 -0.75 4.63 5.31 2nrhA1 ASP 97 HB2 -0.06 0.02 0.03 -0.04 2.71 2.66 2nrhA1 ASP 97 HB3 0.14 0.08 -0.06 -0.04 2.70 2.83 2nrhA1 ILE 98 H 0.05 0.57 0.34 -0.55 8.25 8.66 2nrhA1 ILE 98 HA 0.03 0.29 1.16 -0.75 4.18 4.90 2nrhA1 ILE 98 HB -0.01 0.01 -0.01 -0.04 1.89 1.84 2nrhA1 ILE 98 HG12 0.04 0.12 -0.09 -0.04 1.49 1.53 2nrhA1 ILE 98 HG13 0.02 0.02 -0.30 -0.04 1.21 0.91 2nrhA1 ILE 98 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 2nrhA1 ILE 98 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.74 2nrhA1 ILE 99 H 0.03 0.75 0.37 -0.55 8.25 8.85 2nrhA1 ILE 99 HA 0.04 0.24 22.63 -0.75 4.18 26.33 2nrhA1 ILE 99 HB 0.01 -0.19 -0.18 -0.04 1.89 1.48 2nrhA1 ILE 99 HG12 0.04 0.04 -0.20 -0.04 1.49 1.32 2nrhA1 ILE 99 HG13 0.03 0.12 -0.22 -0.04 1.21 1.10 2nrhA1 ILE 99 HG23 0.00 0.16 -0.30 -0.04 0.93 0.76 2nrhA1 ILE 99 HD13 0.22 0.01 -0.40 -0.04 0.88 0.67 2nrhA1 HIS 104 HA 0.04 0.19 0.55 -0.75 4.63 4.67 2nrhA1 HIS 104 HB2 0.20 0.06 0.08 -0.04 3.26 3.56 2nrhA1 HIS 104 HB3 0.06 -0.09 0.30 -0.04 3.20 3.43 2nrhA1 HIS 104 HD2 0.07 0.09 -0.03 -0.04 6.97 7.06 2nrhA1 HIS 104 HE1 -0.45 -0.02 -0.12 -0.04 7.75 7.11 2nrhA1 LEU 105 H -0.09 0.77 0.23 -0.55 8.37 8.73 2nrhA1 LEU 105 HA -0.08 0.11 0.82 -0.75 4.35 4.44 2nrhA1 LEU 105 HB2 -0.04 0.01 0.02 -0.04 1.64 1.59 2nrhA1 LEU 105 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.67 2nrhA1 LEU 105 HG -0.02 0.06 -0.26 -0.04 1.64 1.37 2nrhA1 LEU 105 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2nrhA1 LEU 105 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 2nrhA1 GLY 106 H -0.95 0.09 -0.26 -0.55 8.43 6.77 2nrhA1 GLY 106 HA2 -0.10 -0.02 0.27 -0.51 4.01 3.64 2nrhA1 GLY 106 HA3 -0.02 0.23 0.92 -0.51 4.01 4.63 2nrhA1 GLY 107 H 0.18 0.25 0.22 -0.55 8.43 8.54 2nrhA1 GLY 107 HA2 0.16 0.16 0.68 -0.51 4.01 4.50 2nrhA1 GLY 107 HA3 0.05 -0.01 0.32 -0.51 4.01 3.86 2nrhA1 PHE 108 H -0.24 0.55 0.40 -0.55 8.34 8.50 2nrhA1 PHE 108 HA 0.08 0.16 0.91 -0.75 4.62 5.02 2nrhA1 PHE 108 HB2 0.05 -0.02 0.14 -0.04 3.15 3.28 2nrhA1 PHE 108 HB3 0.05 0.06 -0.15 -0.04 3.06 2.98 2nrhA1 PHE 108 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 2nrhA1 PHE 108 HE2 0.02 0.02 -0.10 -0.04 7.38 7.27 2nrhA1 PHE 108 HZ 0.00 0.12 -0.26 -0.04 7.32 7.14 2nrhA1 ILE 109 H 0.22 0.27 0.23 -0.55 8.25 8.42 2nrhA1 ILE 109 HA -0.03 0.27 1.18 -0.75 4.18 4.84 2nrhA1 ILE 109 HB 0.07 0.01 0.07 -0.04 1.89 1.99 2nrhA1 ILE 109 HG12 -0.02 -0.06 -0.11 -0.04 1.49 1.27 2nrhA1 ILE 109 HG13 0.04 -0.05 -0.53 -0.04 1.21 0.63 2nrhA1 ILE 109 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 2nrhA1 ILE 109 HD13 0.06 0.00 -0.06 -0.04 0.88 0.84 2nrhA1 LEU 110 H 0.03 0.59 0.34 -0.55 8.37 8.79 2nrhA1 LEU 110 HA 0.08 0.24 0.81 -0.75 4.35 4.72 2nrhA1 LEU 110 HB2 0.15 -0.07 0.01 -0.04 1.64 1.69 2nrhA1 LEU 110 HB3 0.22 0.09 0.11 -0.04 1.64 2.02 2nrhA1 LEU 110 HG 0.20 -0.08 -0.43 -0.04 1.64 1.30 2nrhA1 LEU 110 HD13 0.20 -0.00 -0.09 -0.04 0.93 1.00 2nrhA1 LEU 110 HD23 0.23 0.03 -0.00 -0.04 0.89 1.10 2nrhA1 PRO 111 HA -0.06 0.04 0.73 -0.51 4.44 4.64 2nrhA1 PRO 111 HB2 -0.58 0.07 -0.04 -0.04 2.28 1.68 2nrhA1 PRO 111 HB3 -0.26 0.01 0.10 -0.04 2.02 1.83 2nrhA1 PRO 111 HG2 -0.93 0.06 0.05 -0.04 2.03 1.17 2nrhA1 PRO 111 HG3 -0.28 0.06 0.06 -0.04 2.03 1.83 2nrhA1 PRO 111 HD2 -0.00 0.12 0.20 -0.04 3.68 3.95 2nrhA1 PRO 111 HD3 -0.04 0.16 0.20 -0.04 3.65 3.93 2nrhA1 GLY 112 H 0.01 0.67 0.38 -0.55 8.43 8.96 2nrhA1 GLY 112 HA2 0.16 0.08 0.36 -0.51 4.01 4.10 2nrhA1 GLY 112 HA3 0.10 0.21 0.28 -0.51 4.01 4.09 2nrhA1 ILE 113 H 0.22 0.18 0.09 -0.55 8.25 8.19 2nrhA1 ILE 113 HA 0.43 0.15 0.30 -0.75 4.18 4.31 2nrhA1 ILE 113 HB 0.22 -0.05 0.09 -0.04 1.89 2.12 2nrhA1 ILE 113 HG12 0.32 0.06 -0.02 -0.04 1.49 1.80 2nrhA1 ILE 113 HG13 0.29 -0.02 0.01 -0.04 1.21 1.46 2nrhA1 ILE 113 HG23 0.37 0.02 -0.13 -0.04 0.93 1.15 2nrhA1 ILE 113 HD13 0.31 0.01 -0.01 -0.04 0.88 1.15 2nrhA1 ALA 114 H 0.16 0.09 -0.10 -0.55 8.40 8.00 2nrhA1 ALA 114 HA 0.13 0.14 0.50 -0.75 4.34 4.35 2nrhA1 ALA 114 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 2nrhA1 ASN 115 H 0.10 0.20 -0.46 -0.55 8.53 7.82 2nrhA1 ASN 115 HA -0.01 0.08 0.65 -0.75 4.76 4.73 2nrhA1 ASN 115 HB2 -0.04 0.09 0.18 -0.04 2.88 3.07 2nrhA1 ASN 115 HB3 -0.10 0.03 0.09 -0.04 2.79 2.77 2nrhA1 ASN 115 HD21 -0.00 -0.11 0.07 -0.04 7.03 6.95 2nrhA1 ASN 115 HD22 -0.00 0.34 0.28 -0.04 7.74 8.32 2nrhA1 TYR 116 H 0.18 0.46 -0.08 -0.55 8.29 8.29 2nrhA1 TYR 116 HA -0.13 0.05 0.61 -0.75 4.56 4.34 2nrhA1 TYR 116 HB2 0.24 0.17 0.14 -0.04 3.06 3.57 2nrhA1 TYR 116 HB3 0.23 -0.01 -0.05 -0.04 2.98 3.10 2nrhA1 TYR 116 HD2 -0.00 -0.01 -0.12 -0.04 7.15 6.98 2nrhA1 TYR 116 HE2 0.05 0.10 -0.04 -0.04 6.85 6.91 2nrhA1 LYS 117 H 0.26 0.32 -0.24 -0.55 8.42 8.21 2nrhA1 LYS 117 HA -0.03 0.05 0.44 -0.75 4.32 4.03 2nrhA1 LYS 117 HB2 -0.01 -0.03 0.22 -0.04 1.87 2.01 2nrhA1 LYS 117 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.69 2nrhA1 LYS 117 HG2 -1.23 -0.01 0.06 -0.04 1.46 0.24 2nrhA1 LYS 117 HG3 -0.49 -0.01 0.02 -0.04 1.46 0.94 2nrhA1 LYS 117 HD2 -0.22 0.01 -0.05 -0.04 1.69 1.39 2nrhA1 LYS 117 HD3 -0.15 -0.02 -0.09 -0.04 1.68 1.37 2nrhA1 LYS 117 HE2 -0.67 0.02 0.09 -0.04 2.99 2.39 2nrhA1 LYS 117 HE3 -0.21 0.03 -0.09 -0.04 2.99 2.68 2nrhA1 LYS 118 H 0.03 0.47 -0.10 -0.55 8.42 8.27 2nrhA1 LYS 118 HA 0.14 -0.00 0.34 -0.75 4.32 4.05 2nrhA1 LYS 118 HB2 0.02 0.09 0.19 -0.04 1.87 2.13 2nrhA1 LYS 118 HB3 -0.05 0.09 0.11 -0.04 1.79 1.90 2nrhA1 LYS 118 HG2 -0.15 0.01 -0.04 -0.04 1.46 1.23 2nrhA1 LYS 118 HG3 0.16 -0.01 0.04 -0.04 1.46 1.61 2nrhA1 LYS 118 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2nrhA1 LYS 118 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2nrhA1 LYS 118 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 2nrhA1 LYS 118 HE3 0.04 0.04 -0.00 -0.04 2.99 3.02 2nrhA1 ILE 119 H -0.11 0.45 -0.15 -0.55 8.25 7.89 2nrhA1 ILE 119 HA -0.07 0.03 0.53 -0.75 4.18 3.91 2nrhA1 ILE 119 HB -0.17 0.00 0.01 -0.04 1.89 1.69 2nrhA1 ILE 119 HG12 -0.22 0.22 0.23 -0.04 1.49 1.68 2nrhA1 ILE 119 HG13 -0.48 0.09 0.15 -0.04 1.21 0.93 2nrhA1 ILE 119 HG23 -0.10 -0.01 0.05 -0.04 0.93 0.83 2nrhA1 ILE 119 HD13 -0.24 -0.03 0.02 -0.04 0.88 0.59 2nrhA1 TYR 120 H -0.03 0.43 -0.20 -0.55 8.29 7.94 2nrhA1 TYR 120 HA 0.07 0.02 0.33 -0.75 4.56 4.22 2nrhA1 TYR 120 HB2 0.05 0.17 0.21 -0.04 3.06 3.45 2nrhA1 TYR 120 HB3 0.06 -0.05 0.05 -0.04 2.98 3.00 2nrhA1 TYR 120 HD2 0.21 -0.02 -0.05 -0.04 7.15 7.24 2nrhA1 TYR 120 HE2 0.18 -0.02 -0.03 -0.04 6.85 6.94 2nrhA1 SER 121 H 0.15 0.52 -0.04 -0.55 8.46 8.54 2nrhA1 SER 121 HA 0.05 0.18 0.36 -0.75 4.49 4.33 2nrhA1 SER 121 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.87 2nrhA1 SER 121 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 2nrhA1 HIS 122 H 0.26 0.41 -0.26 -0.55 8.41 8.27 2nrhA1 HIS 122 HA 0.02 0.03 0.43 -0.75 4.63 4.35 2nrhA1 HIS 122 HB2 0.01 0.10 0.15 -0.04 3.26 3.48 2nrhA1 HIS 122 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.10 2nrhA1 HIS 122 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.91 2nrhA1 HIS 122 HE1 -0.00 -0.07 -0.02 -0.04 7.75 7.61 2nrhA1 ILE 123 H 0.15 0.43 -0.09 -0.55 8.25 8.19 2nrhA1 ILE 123 HA 0.08 -0.00 0.54 -0.75 4.18 4.04 2nrhA1 ILE 123 HB 0.15 0.08 0.17 -0.04 1.89 2.25 2nrhA1 ILE 123 HG12 0.07 -0.06 0.06 -0.04 1.49 1.52 2nrhA1 ILE 123 HG13 0.09 0.08 0.11 -0.04 1.21 1.46 2nrhA1 ILE 123 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.79 2nrhA1 ILE 123 HD13 0.12 -0.03 -0.02 -0.04 0.88 0.90 2nrhA1 SER 124 H 0.08 0.64 -0.24 -0.55 8.46 8.39 2nrhA1 SER 124 HA 0.03 0.13 0.88 -0.75 4.49 4.78 2nrhA1 SER 124 HB2 0.04 0.04 0.17 -0.04 3.95 4.15 2nrhA1 SER 124 HB3 0.02 -0.08 0.07 -0.04 3.93 3.89 2nrhA1 PRO 125 HA -0.02 0.17 0.48 -0.51 4.44 4.56 2nrhA1 PRO 125 HB2 -0.02 -0.06 0.08 -0.04 2.28 2.24 2nrhA1 PRO 125 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99 2nrhA1 PRO 125 HG2 -0.02 -0.05 0.03 -0.04 2.03 1.96 2nrhA1 PRO 125 HG3 -0.03 0.17 0.01 -0.04 2.03 2.13 2nrhA1 PRO 125 HD2 0.00 -0.01 0.07 -0.04 3.68 3.71 2nrhA1 PRO 125 HD3 0.02 0.32 -0.53 -0.04 3.65 3.42 2nrhA1 PHE 131 HA 0.05 -0.04 0.18 -0.75 4.62 4.06 2nrhA1 PHE 131 HB2 0.15 -0.04 -0.03 -0.04 3.15 3.20 2nrhA1 PHE 131 HB3 0.23 0.01 -0.17 -0.04 3.06 3.09 2nrhA1 PHE 131 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.23 2nrhA1 PHE 131 HE2 0.09 0.10 -0.05 -0.04 7.38 7.48 2nrhA1 PHE 131 HZ 0.32 0.03 -0.28 -0.04 7.32 7.35 2nrhA1 ASN 132 H 0.29 0.16 0.03 -0.55 8.53 8.46 2nrhA1 ASN 132 HA 0.16 0.18 0.93 -0.75 4.76 5.27 2nrhA1 ASN 132 HB2 0.12 0.04 0.02 -0.04 2.88 3.01 2nrhA1 ASN 132 HB3 0.16 -0.02 0.12 -0.04 2.79 3.01 2nrhA1 ASN 132 HD21 0.08 0.07 -0.19 -0.04 7.03 6.95 2nrhA1 ASN 132 HD22 0.10 -0.04 -0.02 -0.04 7.74 7.73 2nrhA1 THR 133 H 0.13 0.29 0.06 -0.55 8.28 8.21 2nrhA1 THR 133 HA 0.08 0.12 0.32 -0.75 4.39 4.16 2nrhA1 THR 133 HB -0.10 0.03 0.04 -0.04 4.32 4.25 2nrhA1 THR 133 HG23 -0.18 0.03 -0.04 -0.04 1.22 0.99 2nrhA1 GLN 134 H 0.09 0.01 -0.22 -0.55 8.47 7.80 2nrhA1 GLN 134 HA 0.04 0.24 0.68 -0.75 4.36 4.57 2nrhA1 GLN 134 HB2 0.04 -0.07 0.03 -0.04 2.15 2.11 2nrhA1 GLN 134 HB3 0.04 0.00 0.04 -0.04 2.02 2.06 2nrhA1 GLN 134 HG2 0.00 0.06 0.02 -0.04 2.40 2.43 2nrhA1 GLN 134 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2nrhA1 GLN 134 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2nrhA1 GLN 134 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 2nrhA1 VAL 135 H 0.18 0.26 -0.56 -0.55 8.24 7.57 2nrhA1 VAL 135 HA 0.10 -0.09 0.24 -0.75 4.13 3.63 2nrhA1 VAL 135 HB 0.18 -0.07 0.10 -0.04 2.12 2.29 2nrhA1 VAL 135 HG13 0.33 0.01 -0.18 -0.04 0.97 1.09 2nrhA1 VAL 135 HG23 0.17 0.07 -0.02 -0.04 0.95 1.13 2nrhA1 SER 136 H 0.07 0.02 0.16 -0.55 8.46 8.16 2nrhA1 SER 136 HA 0.03 0.17 0.72 -0.75 4.49 4.65 2nrhA1 SER 136 HB2 0.01 0.08 0.10 -0.04 3.95 4.09 2nrhA1 SER 136 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 2nrhA1 LEU 137 H -0.04 0.15 0.17 -0.55 8.37 8.11 2nrhA1 LEU 137 HA -0.02 0.19 0.68 -0.75 4.35 4.44 2nrhA1 LEU 137 HB2 -0.25 0.01 0.09 -0.04 1.64 1.45 2nrhA1 LEU 137 HB3 -0.34 0.03 0.04 -0.04 1.64 1.32 2nrhA1 LEU 137 HG -0.46 -0.03 -0.01 -0.04 1.64 1.10 2nrhA1 LEU 137 HD13 -0.04 0.06 -0.24 -0.04 0.93 0.67 2nrhA1 LEU 137 HD23 -0.85 0.01 -0.07 -0.04 0.89 -0.07 2nrhA1 ASP 138 H -0.03 -0.01 -0.07 -0.55 8.40 7.75 2nrhA1 ASP 138 HA -0.08 0.27 0.82 -0.75 4.63 4.88 2nrhA1 ASP 138 HB2 -0.07 -0.03 0.03 -0.04 2.71 2.60 2nrhA1 ASP 138 HB3 -0.08 0.03 0.14 -0.04 2.70 2.74 2nrhA1 ALA 139 H 0.00 0.19 -0.29 -0.55 8.40 7.76 2nrhA1 ALA 139 HA -0.29 0.15 0.62 -0.75 4.34 4.07 2nrhA1 ALA 139 HB3 -0.06 0.01 -0.07 -0.04 1.41 1.25 2nrhA1 PHE 140 H -0.31 0.11 0.05 -0.55 8.34 7.64 2nrhA1 PHE 140 HA -0.36 0.14 0.52 -0.75 4.62 4.16 2nrhA1 PHE 140 HB2 -0.08 -0.04 0.12 -0.04 3.15 3.10 2nrhA1 PHE 140 HB3 -0.14 0.09 0.02 -0.04 3.06 2.99 2nrhA1 PHE 140 HD2 -0.15 0.02 -0.01 -0.04 7.28 7.10 2nrhA1 PHE 140 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 2nrhA1 PHE 140 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 2nrhA1 PRO 141 HA -0.02 0.02 0.39 -0.51 4.44 4.32 2nrhA1 PRO 141 HB2 -0.08 0.01 -0.14 -0.04 2.28 2.02 2nrhA1 PRO 141 HB3 -0.03 -0.18 -0.21 -0.04 2.02 1.55 2nrhA1 PRO 141 HG2 -0.26 0.04 0.03 -0.04 2.03 1.80 2nrhA1 PRO 141 HG3 -0.16 0.13 -0.01 -0.04 2.03 1.95 2nrhA1 PRO 141 HD2 -0.34 0.07 0.17 -0.04 3.68 3.54 2nrhA1 PRO 141 HD3 -0.82 0.27 0.24 -0.04 3.65 3.30 2nrhA1 GLN 142 H -0.00 -0.02 0.15 -0.55 8.47 8.05 2nrhA1 GLN 142 HA -0.02 0.20 0.68 -0.75 4.36 4.48 2nrhA1 GLN 142 HB2 0.01 0.02 -0.07 -0.04 2.15 2.06 2nrhA1 GLN 142 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2nrhA1 GLN 142 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2nrhA1 GLN 142 HG3 -0.01 0.09 0.13 -0.04 2.39 2.57 2nrhA1 GLN 142 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2nrhA1 GLN 142 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2nrhA1 LYS 143 H -0.01 0.04 0.17 -0.55 8.42 8.07 2nrhA1 LYS 143 HA -0.01 0.23 0.14 -0.75 4.32 3.93 2nrhA1 LYS 143 HB2 0.00 -0.03 0.21 -0.04 1.87 2.01 2nrhA1 LYS 143 HB3 0.00 0.23 0.19 -0.04 1.79 2.17 2nrhA1 LYS 143 HG2 0.01 -0.16 0.09 -0.04 1.46 1.36 2nrhA1 LYS 143 HG3 0.02 -0.10 -0.01 -0.04 1.46 1.33 2nrhA1 LYS 143 HD2 0.01 0.13 -0.05 -0.04 1.69 1.74 2nrhA1 LYS 143 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2nrhA1 LYS 143 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.90 2nrhA1 LYS 143 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2nrhA1 THR 144 H -0.01 0.25 0.11 -0.55 8.28 8.09 2nrhA1 THR 144 HA -0.03 0.11 0.40 -0.75 4.39 4.11 2nrhA1 THR 144 HB -0.01 0.00 0.12 -0.04 4.32 4.38 2nrhA1 THR 144 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 2nrhA1 MET 145 H 0.01 0.11 -0.13 -0.55 8.47 7.91 2nrhA1 MET 145 HA 0.03 0.16 0.36 -0.75 4.52 4.32 2nrhA1 MET 145 HB2 0.03 0.07 0.05 -0.04 2.15 2.26 2nrhA1 MET 145 HB3 0.05 -0.03 0.03 -0.04 2.03 2.03 2nrhA1 MET 145 HG2 0.07 0.09 -0.08 -0.04 2.63 2.67 2nrhA1 MET 145 HG3 0.13 -0.14 -0.12 -0.04 2.56 2.39 2nrhA1 MET 145 HE3 -0.00 0.01 -0.17 -0.04 2.10 1.90 2nrhA1 ASP 146 H 0.03 0.05 -0.13 -0.55 8.40 7.81 2nrhA1 ASP 146 HA 0.08 0.09 0.67 -0.75 4.63 4.72 2nrhA1 ASP 146 HB2 0.02 -0.07 0.16 -0.04 2.71 2.78 2nrhA1 ASP 146 HB3 0.04 0.08 0.03 -0.04 2.70 2.81 2nrhA1 ALA 147 H -0.01 0.62 -0.03 -0.55 8.40 8.42 2nrhA1 ALA 147 HA -0.05 0.07 0.51 -0.75 4.34 4.11 2nrhA1 ALA 147 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 2nrhA1 LEU 148 H -0.04 0.47 -0.16 -0.55 8.37 8.09 2nrhA1 LEU 148 HA -0.15 0.06 0.40 -0.75 4.35 3.90 2nrhA1 LEU 148 HB2 0.04 0.07 0.16 -0.04 1.64 1.86 2nrhA1 LEU 148 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 2nrhA1 LEU 148 HG -0.17 0.17 0.11 -0.04 1.64 1.71 2nrhA1 LEU 148 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.65 2nrhA1 LEU 148 HD23 -0.88 -0.00 -0.01 -0.04 0.89 -0.05 2nrhA1 SER 149 H -0.01 0.37 -0.13 -0.55 8.46 8.14 2nrhA1 SER 149 HA -0.89 -0.01 0.34 -0.75 4.49 3.17 2nrhA1 SER 149 HB2 0.09 0.03 0.22 -0.04 3.95 4.25 2nrhA1 SER 149 HB3 0.12 0.12 0.06 -0.04 3.93 4.19 2nrhA1 TYR 150 H 0.09 0.52 -0.19 -0.55 8.29 8.16 2nrhA1 TYR 150 HA -0.01 0.01 0.53 -0.75 4.56 4.34 2nrhA1 TYR 150 HB2 0.02 0.02 0.09 -0.04 3.06 3.14 2nrhA1 TYR 150 HB3 -0.01 0.11 0.17 -0.04 2.98 3.22 2nrhA1 TYR 150 HD2 0.01 0.13 -0.16 -0.04 7.15 7.09 2nrhA1 TYR 150 HE2 0.03 0.02 -0.14 -0.04 6.85 6.72 2nrhA1 GLY 151 H 0.09 0.45 -0.12 -0.55 8.43 8.30 2nrhA1 GLY 151 HA2 0.10 0.02 0.43 -0.51 4.01 4.05 2nrhA1 GLY 151 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 2nrhA1 VAL 152 H -0.34 0.48 -0.15 -0.55 8.24 7.68 2nrhA1 VAL 152 HA -0.59 0.03 0.47 -0.75 4.13 3.29 2nrhA1 VAL 152 HB -1.25 0.06 0.17 -0.04 2.12 1.05 2nrhA1 VAL 152 HG13 -0.72 -0.02 -0.09 -0.04 0.97 0.10 2nrhA1 VAL 152 HG23 -0.62 0.03 0.03 -0.04 0.95 0.35 2nrhA1 PHE 153 H -0.78 0.58 0.09 -0.55 8.34 7.68 2nrhA1 PHE 153 HA 0.00 -0.04 0.39 -0.75 4.62 4.22 2nrhA1 PHE 153 HB2 -0.09 0.09 0.12 -0.04 3.15 3.23 2nrhA1 PHE 153 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 2nrhA1 PHE 153 HD2 0.14 -0.01 -0.05 -0.04 7.28 7.32 2nrhA1 PHE 153 HE2 -0.01 -0.04 -0.19 -0.04 7.38 7.10 2nrhA1 PHE 153 HZ -0.09 -0.04 -0.11 -0.04 7.32 7.04 2nrhA1 LYS 154 H -0.22 0.63 -0.08 -0.55 8.42 8.21 2nrhA1 LYS 154 HA -0.21 0.04 0.51 -0.75 4.32 3.91 2nrhA1 LYS 154 HB2 -0.85 0.04 0.15 -0.04 1.87 1.16 2nrhA1 LYS 154 HB3 -0.43 0.03 -0.02 -0.04 1.79 1.33 2nrhA1 LYS 154 HG2 -0.14 -0.09 0.13 -0.04 1.46 1.32 2nrhA1 LYS 154 HG3 -0.46 0.01 0.08 -0.04 1.46 1.04 2nrhA1 LYS 154 HD2 -0.48 0.02 -0.00 -0.04 1.69 1.19 2nrhA1 LYS 154 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.46 2nrhA1 LYS 154 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 2nrhA1 LYS 154 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 2nrhA1 GLY 155 H -0.09 0.41 -0.31 -0.55 8.43 7.89 2nrhA1 GLY 155 HA2 0.02 0.00 0.46 -0.51 4.01 3.99 2nrhA1 GLY 155 HA3 0.01 0.15 0.37 -0.51 4.01 4.03 2nrhA1 ILE 156 H 0.05 0.51 -0.06 -0.55 8.25 8.20 2nrhA1 ILE 156 HA 0.17 0.01 0.39 -0.75 4.18 3.99 2nrhA1 ILE 156 HB 0.20 0.13 0.15 -0.04 1.89 2.32 2nrhA1 ILE 156 HG12 0.19 -0.05 -0.02 -0.04 1.49 1.57 2nrhA1 ILE 156 HG13 0.05 0.19 0.08 -0.04 1.21 1.49 2nrhA1 ILE 156 HG23 0.27 -0.02 -0.14 -0.04 0.93 1.00 2nrhA1 ILE 156 HD13 0.21 -0.03 -0.10 -0.04 0.88 0.92 2nrhA1 TYR 157 H 0.14 0.60 -0.07 -0.55 8.29 8.40 2nrhA1 TYR 157 HA 0.18 -0.02 0.36 -0.75 4.56 4.33 2nrhA1 TYR 157 HB2 -0.45 0.03 0.14 -0.04 3.06 2.74 2nrhA1 TYR 157 HB3 -0.25 0.05 0.21 -0.04 2.98 2.94 2nrhA1 TYR 157 HD2 -0.45 0.01 -0.04 -0.04 7.15 6.63 2nrhA1 TYR 157 HE2 -0.69 0.08 -0.03 -0.04 6.85 6.17 2nrhA1 LEU 158 H 0.07 0.74 -0.12 -0.55 8.37 8.51 2nrhA1 LEU 158 HA -0.18 -0.00 0.47 -0.75 4.35 3.88 2nrhA1 LEU 158 HB2 0.02 0.10 0.14 -0.04 1.64 1.86 2nrhA1 LEU 158 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 2nrhA1 LEU 158 HG 0.11 0.08 0.10 -0.04 1.64 1.88 2nrhA1 LEU 158 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2nrhA1 LEU 158 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2nrhA1 LEU 159 H 0.08 0.40 -0.38 -0.55 8.37 7.92 2nrhA1 LEU 159 HA 0.05 0.03 0.37 -0.75 4.35 4.05 2nrhA1 LEU 159 HB2 0.21 0.13 0.18 -0.04 1.64 2.12 2nrhA1 LEU 159 HB3 0.46 -0.07 -0.11 -0.04 1.64 1.87 2nrhA1 LEU 159 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 2nrhA1 LEU 159 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.00 2nrhA1 LEU 159 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 2nrhA1 ILE 160 H 0.16 0.55 0.04 -0.55 8.25 8.44 2nrhA1 ILE 160 HA 0.07 0.01 0.52 -0.75 4.18 4.03 2nrhA1 ILE 160 HB 0.24 0.10 0.09 -0.04 1.89 2.28 2nrhA1 ILE 160 HG12 -0.06 -0.06 -0.06 -0.04 1.49 1.27 2nrhA1 ILE 160 HG13 0.13 0.06 0.01 -0.04 1.21 1.37 2nrhA1 ILE 160 HG23 -0.34 -0.00 -0.20 -0.04 0.93 0.36 2nrhA1 ILE 160 HD13 0.28 -0.02 -0.14 -0.04 0.88 0.96 2nrhA1 LYS 161 H 0.05 0.56 -0.04 -0.55 8.42 8.44 2nrhA1 LYS 161 HA 0.10 0.01 0.34 -0.75 4.32 4.01 2nrhA1 LYS 161 HB2 -0.44 0.08 0.09 -0.04 1.87 1.57 2nrhA1 LYS 161 HB3 -0.18 0.07 0.05 -0.04 1.79 1.69 2nrhA1 LYS 161 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 2nrhA1 LYS 161 HG3 0.05 -0.02 0.01 -0.04 1.46 1.45 2nrhA1 LYS 161 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2nrhA1 LYS 161 HD3 -0.28 0.02 -0.03 -0.04 1.68 1.35 2nrhA1 LYS 161 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.89 2nrhA1 LYS 161 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2nrhA1 ASP 162 H -0.00 0.45 -0.43 -0.55 8.40 7.87 2nrhA1 ASP 162 HA -0.00 -0.01 0.29 -0.75 4.63 4.16 2nrhA1 ASP 162 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.76 2nrhA1 ASP 162 HB3 -0.01 0.12 0.16 -0.04 2.70 2.94 2nrhA1 ALA 163 H 0.06 0.39 -0.30 -0.55 8.40 8.01 2nrhA1 ALA 163 HA 0.05 0.03 0.41 -0.75 4.34 4.07 2nrhA1 ALA 163 HB3 0.19 0.00 0.06 -0.04 1.41 1.62 2nrhA1 ALA 164 H 0.01 0.51 -0.24 -0.55 8.40 8.13 2nrhA1 ALA 164 HA -0.01 0.12 0.64 -0.75 4.34 4.34 2nrhA1 ALA 164 HB3 -0.07 -0.02 -0.03 -0.04 1.41 1.24 2nrhA1 GLN 165 H 0.01 0.18 -0.65 -0.55 8.47 7.47 2nrhA1 GLN 165 HA 0.02 -0.06 0.38 -0.75 4.36 3.95 2nrhA1 GLN 165 HB2 0.01 0.12 0.04 -0.04 2.15 2.28 2nrhA1 GLN 165 HB3 0.01 -0.07 -0.08 -0.04 2.02 1.84 2nrhA1 GLN 165 HG2 0.01 0.06 0.09 -0.04 2.40 2.51 2nrhA1 GLN 165 HG3 0.01 0.02 0.09 -0.04 2.39 2.47 2nrhA1 GLN 165 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 2nrhA1 GLN 165 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2nrhA1 ASN 166 H 0.02 -0.04 0.14 -0.55 8.53 8.11 2nrhA1 ASN 166 HA 0.03 0.19 0.30 -0.75 4.76 4.53 2nrhA1 ASN 166 HB2 0.01 -0.06 0.20 -0.04 2.88 3.00 2nrhA1 ASN 166 HB3 0.01 -0.01 0.05 -0.04 2.79 2.81 2nrhA1 ASN 166 HD21 0.06 -0.04 0.03 -0.04 7.03 7.04 2nrhA1 ASN 166 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2nrhA1 LYS 167 H 0.01 0.64 0.01 -0.55 8.42 8.52 2nrhA1 LYS 167 HA 0.01 0.03 0.40 -0.75 4.32 4.00 2nrhA1 LYS 167 HB2 0.00 0.05 0.02 -0.04 1.87 1.90 2nrhA1 LYS 167 HB3 0.02 -0.14 0.15 -0.04 1.79 1.78 2nrhA1 LYS 167 HG2 0.01 0.19 -0.23 -0.04 1.46 1.38 2nrhA1 LYS 167 HG3 0.01 0.05 -0.27 -0.04 1.46 1.21 2nrhA1 LYS 167 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.57 2nrhA1 LYS 167 HD3 0.01 -0.08 0.01 -0.04 1.68 1.59 2nrhA1 LYS 167 HE2 0.01 -0.11 -0.02 -0.04 2.99 2.83 2nrhA1 LYS 167 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 2nrhA1 LYS 168 H 0.02 0.08 0.09 -0.55 8.42 8.05 2nrhA1 LYS 168 HA -0.06 0.13 0.68 -0.75 4.32 4.31 2nrhA1 LYS 168 HB2 0.10 0.02 0.12 -0.04 1.87 2.08 2nrhA1 LYS 168 HB3 -0.12 0.01 0.04 -0.04 1.79 1.67 2nrhA1 LYS 168 HG2 -0.06 0.02 0.10 -0.04 1.46 1.47 2nrhA1 LYS 168 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2nrhA1 LYS 168 HD2 0.13 0.11 0.06 -0.04 1.69 1.94 2nrhA1 LYS 168 HD3 0.22 -0.01 0.06 -0.04 1.68 1.92 2nrhA1 LYS 168 HE2 0.09 -0.02 0.04 -0.04 2.99 3.05 2nrhA1 LYS 168 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 2nrhA1 LEU 169 H -0.26 0.26 0.23 -0.55 8.37 8.06 2nrhA1 LEU 169 HA -0.14 0.18 1.01 -0.75 4.35 4.64 2nrhA1 LEU 169 HB2 -0.13 0.07 -0.08 -0.04 1.64 1.45 2nrhA1 LEU 169 HB3 -0.14 -0.11 -0.00 -0.04 1.64 1.35 2nrhA1 LEU 169 HG -0.26 0.07 -0.11 -0.04 1.64 1.30 2nrhA1 LEU 169 HD13 -0.69 -0.01 -0.15 -0.04 0.93 0.04 2nrhA1 LEU 169 HD23 -0.60 -0.01 -0.09 -0.04 0.89 0.15 2nrhA1 TYR 170 H -0.01 0.88 0.40 -0.55 8.29 9.01 2nrhA1 TYR 170 HA 0.03 0.30 1.12 -0.75 4.56 5.26 2nrhA1 TYR 170 HB2 -0.08 -0.03 0.07 -0.04 3.06 2.98 2nrhA1 TYR 170 HB3 -0.03 -0.04 0.03 -0.04 2.98 2.90 2nrhA1 TYR 170 HD2 -0.04 0.05 -0.13 -0.04 7.15 6.99 2nrhA1 TYR 170 HE2 -0.02 0.07 -0.01 -0.04 6.85 6.85 2nrhA1 PHE 171 H 0.30 0.61 0.49 -0.55 8.34 9.19 2nrhA1 PHE 171 HA 0.07 0.23 1.04 -0.75 4.62 5.21 2nrhA1 PHE 171 HB2 0.21 -0.01 0.04 -0.04 3.15 3.35 2nrhA1 PHE 171 HB3 0.22 -0.06 0.01 -0.04 3.06 3.18 2nrhA1 PHE 171 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.10 2nrhA1 PHE 171 HE2 -0.14 -0.01 -0.18 -0.04 7.38 7.02 2nrhA1 PHE 171 HZ -0.29 0.04 -0.19 -0.04 7.32 6.84 2nrhA1 THR 172 H 0.22 0.60 0.46 -0.55 8.28 9.01 2nrhA1 THR 172 HA 0.05 0.09 0.49 -0.75 4.39 4.26 2nrhA1 THR 172 HB -0.04 0.13 0.03 -0.04 4.32 4.41 2nrhA1 THR 172 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.03 2nrhA1 GLY 173 H 0.10 0.21 0.16 -0.55 8.43 8.36 2nrhA1 GLY 173 HA2 0.10 0.03 0.43 -0.51 4.01 4.06 2nrhA1 GLY 173 HA3 0.12 0.05 0.71 -0.51 4.01 4.39 2nrhA1 GLY 174 H 0.11 0.11 0.25 -0.55 8.43 8.35 2nrhA1 GLY 174 HA2 0.14 0.08 0.22 -0.51 4.01 3.94 2nrhA1 GLY 174 HA3 0.11 0.02 0.41 -0.51 4.01 4.03 2nrhA1 ASP 175 H 0.12 0.47 -0.16 -0.55 8.40 8.28 2nrhA1 ASP 175 HA 0.06 0.14 0.76 -0.75 4.63 4.84 2nrhA1 ASP 175 HB2 0.14 0.04 -0.06 -0.04 2.71 2.79 2nrhA1 ASP 175 HB3 0.18 0.02 0.12 -0.04 2.70 2.97 2nrhA1 GLY 176 H 0.12 0.82 -0.18 -0.55 8.43 8.64 2nrhA1 GLY 176 HA2 0.20 0.05 0.36 -0.51 4.01 4.11 2nrhA1 GLY 176 HA3 0.29 0.14 0.13 -0.51 4.01 4.06 2nrhA1 GLN 177 H -0.53 0.16 -0.21 -0.55 8.47 7.34 2nrhA1 GLN 177 HA -0.61 0.14 0.54 -0.75 4.36 3.68 2nrhA1 GLN 177 HB2 -1.34 0.00 0.01 -0.04 2.15 0.79 2nrhA1 GLN 177 HB3 -0.46 -0.01 0.05 -0.04 2.02 1.56 2nrhA1 GLN 177 HG2 -0.20 0.03 -0.06 -0.04 2.40 2.12 2nrhA1 GLN 177 HG3 -0.23 0.03 -0.31 -0.04 2.39 1.84 2nrhA1 GLN 177 HE21 -0.08 0.07 -0.02 -0.04 6.97 6.90 2nrhA1 GLN 177 HE22 -0.20 -0.05 -0.01 -0.04 7.69 7.38 2nrhA1 PHE 178 H -0.07 0.08 -0.16 -0.55 8.34 7.64 2nrhA1 PHE 178 HA -0.30 0.08 0.38 -0.75 4.62 4.02 2nrhA1 PHE 178 HB2 -0.18 -0.02 0.09 -0.04 3.15 3.00 2nrhA1 PHE 178 HB3 -0.15 0.09 0.08 -0.04 3.06 3.04 2nrhA1 PHE 178 HD2 -0.19 -0.01 -0.03 -0.04 7.28 7.01 2nrhA1 PHE 178 HE2 -0.35 0.05 -0.02 -0.04 7.38 7.02 2nrhA1 PHE 178 HZ -1.48 0.05 0.00 -0.04 7.32 5.85 2nrhA1 LEU 179 H -0.12 0.23 -0.39 -0.55 8.37 7.54 2nrhA1 LEU 179 HA -0.46 0.08 0.26 -0.75 4.35 3.47 2nrhA1 LEU 179 HB2 -0.08 0.05 0.02 -0.04 1.64 1.58 2nrhA1 LEU 179 HB3 0.16 0.02 -0.06 -0.04 1.64 1.72 2nrhA1 LEU 179 HG 0.35 0.04 0.00 -0.04 1.64 1.98 2nrhA1 LEU 179 HD13 0.34 -0.03 -0.10 -0.04 0.93 1.10 2nrhA1 LEU 179 HD23 0.34 0.00 -0.06 -0.04 0.89 1.14 2nrhA1 ALA 180 H -0.58 0.25 -0.43 -0.55 8.40 7.10 2nrhA1 ALA 180 HA -0.82 0.03 0.31 -0.75 4.34 3.10 2nrhA1 ALA 180 HB3 -0.28 0.01 -0.02 -0.04 1.41 1.08 2nrhA1 ASN 181 H -0.39 0.45 -0.14 -0.55 8.53 7.91 2nrhA1 ASN 181 HA -0.18 0.05 0.38 -0.75 4.76 4.25 2nrhA1 ASN 181 HB2 -0.57 0.18 0.10 -0.04 2.88 2.55 2nrhA1 ASN 181 HB3 -0.32 -0.05 0.07 -0.04 2.79 2.45 2nrhA1 ASN 181 HD21 -0.16 -0.10 -0.08 -0.04 7.03 6.65 2nrhA1 ASN 181 HD22 -0.23 -0.00 -0.00 -0.04 7.74 7.46 2nrhA1 TYR 182 H -0.32 0.29 -0.65 -0.55 8.29 7.05 2nrhA1 TYR 182 HA -0.37 0.01 0.43 -0.75 4.56 3.88 2nrhA1 TYR 182 HB2 -0.25 0.28 0.07 -0.04 3.06 3.12 2nrhA1 TYR 182 HB3 -0.59 -0.07 0.09 -0.04 2.98 2.36 2nrhA1 TYR 182 HD2 -0.36 0.01 0.02 -0.04 7.15 6.79 2nrhA1 TYR 182 HE2 -0.45 -0.05 -0.03 -0.04 6.85 6.28 2nrhA1 PHE 183 H 0.06 0.61 -0.44 -0.55 8.34 8.02 2nrhA1 PHE 183 HA 0.09 0.10 0.94 -0.75 4.62 4.99 2nrhA1 PHE 183 HB2 0.06 0.09 0.05 -0.04 3.15 3.31 2nrhA1 PHE 183 HB3 0.09 0.06 -0.07 -0.04 3.06 3.10 2nrhA1 PHE 183 HD2 0.08 0.12 -0.02 -0.04 7.28 7.42 2nrhA1 PHE 183 HE2 0.12 -0.04 -0.06 -0.04 7.38 7.35 2nrhA1 PHE 183 HZ -0.10 -0.02 0.03 -0.04 7.32 7.18 2nrhA1 ASP 184 H 0.04 0.18 0.20 -0.55 8.40 8.27 2nrhA1 ASP 184 HA -0.08 0.13 0.75 -0.75 4.63 4.67 2nrhA1 ASP 184 HB2 -0.34 0.02 0.10 -0.04 2.71 2.44 2nrhA1 ASP 184 HB3 -0.48 -0.03 0.09 -0.04 2.70 2.23 2nrhA1 HIS 185 H -0.05 0.13 0.11 -0.55 8.41 8.05 2nrhA1 HIS 185 HA 0.01 0.00 0.30 -0.75 4.63 4.19 2nrhA1 HIS 185 HB2 0.03 0.16 0.22 -0.04 3.26 3.63 2nrhA1 HIS 185 HB3 -0.00 -0.03 0.19 -0.04 3.20 3.32 2nrhA1 HIS 185 HD2 0.04 0.07 -0.06 -0.04 6.97 6.98 2nrhA1 HIS 185 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2nrhA1 ALA 186 H 0.08 0.11 -0.37 -0.55 8.40 7.67 2nrhA1 ALA 186 HA -0.02 0.28 1.06 -0.75 4.34 4.91 2nrhA1 ALA 186 HB3 0.17 0.03 -0.12 -0.04 1.41 1.46 2nrhA1 ILE 187 H -0.03 0.62 0.35 -0.55 8.25 8.65 2nrhA1 ILE 187 HA 0.06 0.11 0.84 -0.75 4.18 4.44 2nrhA1 ILE 187 HB -0.16 0.05 0.19 -0.04 1.89 1.94 2nrhA1 ILE 187 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 2nrhA1 ILE 187 HG13 -0.06 -0.02 -0.30 -0.04 1.21 0.79 2nrhA1 ILE 187 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.74 2nrhA1 ILE 187 HD13 -0.18 0.01 -0.01 -0.04 0.88 0.66 2nrhA1 TYR 188 H 0.18 0.21 0.19 -0.55 8.29 8.32 2nrhA1 TYR 188 HA 0.14 0.29 0.91 -0.75 4.56 5.15 2nrhA1 TYR 188 HB2 0.00 0.06 -0.04 -0.04 3.06 3.04 2nrhA1 TYR 188 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 2nrhA1 TYR 188 HD2 0.06 0.08 -0.31 -0.04 7.15 6.94 2nrhA1 TYR 188 HE2 0.02 -0.02 -0.17 -0.04 6.85 6.63 2nrhA1 ASP 189 H -0.38 0.65 0.26 -0.55 8.40 8.37 2nrhA1 ASP 189 HA -0.28 0.13 0.80 -0.75 4.63 4.53 2nrhA1 ASP 189 HB2 -0.03 0.14 -0.10 -0.04 2.71 2.67 2nrhA1 ASP 189 HB3 -0.07 0.07 0.11 -0.04 2.70 2.77 2nrhA1 LYS 190 H -0.41 0.28 0.11 -0.55 8.42 7.85 2nrhA1 LYS 190 HA -0.41 -0.02 0.38 -0.75 4.32 3.52 2nrhA1 LYS 190 HB2 -0.10 0.04 0.08 -0.04 1.87 1.85 2nrhA1 LYS 190 HB3 -0.19 0.08 0.11 -0.04 1.79 1.75 2nrhA1 LYS 190 HG2 -0.49 -0.02 0.03 -0.04 1.46 0.94 2nrhA1 LYS 190 HG3 -0.16 -0.05 0.05 -0.04 1.46 1.25 2nrhA1 LYS 190 HD2 -0.27 0.06 0.00 -0.04 1.69 1.44 2nrhA1 LYS 190 HD3 -1.30 0.00 -0.01 -0.04 1.68 0.33 2nrhA1 LYS 190 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.78 2nrhA1 LYS 190 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 2nrhA1 LEU 191 H -0.13 0.09 -0.54 -0.55 8.37 7.25 2nrhA1 LEU 191 HA 0.14 0.16 0.49 -0.75 4.35 4.40 2nrhA1 LEU 191 HB2 0.03 0.07 -0.05 -0.04 1.64 1.65 2nrhA1 LEU 191 HB3 0.18 0.04 0.04 -0.04 1.64 1.87 2nrhA1 LEU 191 HG -0.03 -0.17 -0.14 -0.04 1.64 1.25 2nrhA1 LEU 191 HD13 0.03 0.04 -0.03 -0.04 0.93 0.93 2nrhA1 LEU 191 HD23 0.18 0.03 -0.11 -0.04 0.89 0.96 2nrhA1 LEU 192 H -0.09 0.33 -0.19 -0.55 8.37 7.87 2nrhA1 LEU 192 HA -0.03 0.11 0.17 -0.75 4.35 3.84 2nrhA1 LEU 192 HB2 -0.07 0.05 0.09 -0.04 1.64 1.66 2nrhA1 LEU 192 HB3 -0.08 -0.09 0.03 -0.04 1.64 1.46 2nrhA1 LEU 192 HG -0.08 0.18 0.01 -0.04 1.64 1.70 2nrhA1 LEU 192 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.75 2nrhA1 LEU 192 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.58 2nrhA1 ILE 193 H -0.15 -0.01 -0.54 -0.55 8.25 7.00 2nrhA1 ILE 193 HA -0.12 0.21 0.13 -0.75 4.18 3.65 2nrhA1 ILE 193 HB -0.43 -0.03 0.03 -0.04 1.89 1.42 2nrhA1 ILE 193 HG12 -0.17 0.09 -0.15 -0.04 1.49 1.23 2nrhA1 ILE 193 HG13 -0.16 -0.05 -0.07 -0.04 1.21 0.89 2nrhA1 ILE 193 HG23 -0.36 0.01 -0.19 -0.04 0.93 0.34 2nrhA1 ILE 193 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.59 2nrhA1 PHE 194 H -0.45 0.07 -0.05 -0.55 8.34 7.36 2nrhA1 PHE 194 HA 0.03 0.02 0.38 -0.75 4.62 4.29 2nrhA1 PHE 194 HB2 0.03 0.08 0.01 -0.04 3.15 3.23 2nrhA1 PHE 194 HB3 0.03 0.10 -0.01 -0.04 3.06 3.14 2nrhA1 PHE 194 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.22 2nrhA1 PHE 194 HE2 0.15 0.00 -0.27 -0.04 7.38 7.21 2nrhA1 PHE 194 HZ -0.04 -0.01 -0.61 -0.04 7.32 6.62 2nrhA1 ARG 195 H 0.09 0.31 -0.57 -0.55 8.46 7.74 2nrhA1 ARG 195 HA 0.08 0.06 0.53 -0.75 4.34 4.25 2nrhA1 ARG 195 HB2 0.02 0.14 -0.00 -0.04 1.90 2.02 2nrhA1 ARG 195 HB3 0.03 0.03 -0.06 -0.04 1.80 1.75 2nrhA1 ARG 195 HG2 0.04 0.02 -0.05 -0.04 1.67 1.64 2nrhA1 ARG 195 HG3 0.07 -0.02 -0.14 -0.04 1.67 1.54 2nrhA1 ARG 195 HD2 -0.00 0.02 -0.12 -0.04 3.22 3.08 2nrhA1 ARG 195 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 2nrhA1 GLY 196 H 0.07 0.42 -0.02 -0.55 8.43 8.34 2nrhA1 GLY 196 HA2 0.28 0.04 0.56 -0.51 4.01 4.38 2nrhA1 GLY 196 HA3 0.22 0.17 0.40 -0.51 4.01 4.29 2nrhA1 MET 197 H 0.14 0.45 -0.02 -0.55 8.47 8.49 2nrhA1 MET 197 HA 0.11 0.02 0.33 -0.75 4.52 4.22 2nrhA1 MET 197 HB2 0.19 0.03 0.06 -0.04 2.15 2.39 2nrhA1 MET 197 HB3 0.13 0.04 -0.11 -0.04 2.03 2.05 2nrhA1 MET 197 HG2 0.20 -0.01 -0.12 -0.04 2.63 2.66 2nrhA1 MET 197 HG3 0.11 0.04 -0.12 -0.04 2.56 2.55 2nrhA1 MET 197 HE3 0.21 -0.04 -0.17 -0.04 2.10 2.06 2nrhA1 LYS 198 H 0.07 0.61 -0.22 -0.55 8.42 8.33 2nrhA1 LYS 198 HA -0.06 0.05 0.53 -0.75 4.32 4.09 2nrhA1 LYS 198 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 2nrhA1 LYS 198 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.65 2nrhA1 LYS 198 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2nrhA1 LYS 198 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 2nrhA1 LYS 198 HD2 0.08 -0.03 -0.16 -0.04 1.69 1.54 2nrhA1 LYS 198 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.58 2nrhA1 LYS 198 HE2 0.02 -0.07 -0.07 -0.04 2.99 2.84 2nrhA1 LYS 198 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2nrhA1 LYS 199 H 0.04 0.46 -0.23 -0.55 8.42 8.13 2nrhA1 LYS 199 HA 0.00 0.01 0.42 -0.75 4.32 3.99 2nrhA1 LYS 199 HB2 0.08 0.11 0.16 -0.04 1.87 2.18 2nrhA1 LYS 199 HB3 0.23 0.10 0.07 -0.04 1.79 2.14 2nrhA1 LYS 199 HG2 0.10 -0.04 0.08 -0.04 1.46 1.56 2nrhA1 LYS 199 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2nrhA1 LYS 199 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.55 2nrhA1 LYS 199 HD3 0.17 0.03 -0.08 -0.04 1.68 1.75 2nrhA1 LYS 199 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2nrhA1 LYS 199 HE3 -0.06 -0.05 -0.00 -0.04 2.99 2.83 2nrhA1 ILE 200 H -0.14 0.26 -0.60 -0.55 8.25 7.22 2nrhA1 ILE 200 HA -0.26 0.09 0.49 -0.75 4.18 3.74 2nrhA1 ILE 200 HB -0.45 0.10 0.07 -0.04 1.89 1.58 2nrhA1 ILE 200 HG12 -0.81 0.03 -0.14 -0.04 1.49 0.52 2nrhA1 ILE 200 HG13 -2.57 -0.09 -0.16 -0.04 1.21 -1.65 2nrhA1 ILE 200 HG23 -0.48 -0.00 -0.20 -0.04 0.93 0.21 2nrhA1 ILE 200 HD13 -0.73 -0.04 -0.24 -0.04 0.88 -0.17 2nrhA1 ILE 201 H -0.25 0.40 -0.02 -0.55 8.25 7.83 2nrhA1 ILE 201 HA -0.34 0.07 0.42 -0.75 4.18 3.57 2nrhA1 ILE 201 HB -0.21 0.07 0.12 -0.04 1.89 1.83 2nrhA1 ILE 201 HG12 -0.69 -0.02 0.02 -0.04 1.49 0.75 2nrhA1 ILE 201 HG13 -0.36 0.21 0.12 -0.04 1.21 1.14 2nrhA1 ILE 201 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.47 2nrhA1 ILE 201 HD13 -0.62 -0.02 -0.05 -0.04 0.88 0.15 2nrhA1 LYS 202 H -0.12 0.41 -0.45 -0.55 8.42 7.71 2nrhA1 LYS 202 HA -0.07 0.00 0.40 -0.75 4.32 3.90 2nrhA1 LYS 202 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 2nrhA1 LYS 202 HB3 -0.04 0.19 0.13 -0.04 1.79 2.03 2nrhA1 LYS 202 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2nrhA1 LYS 202 HG3 -0.03 0.00 -0.17 -0.04 1.46 1.22 2nrhA1 LYS 202 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 2nrhA1 LYS 202 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2nrhA1 LYS 202 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2nrhA1 LYS 202 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2nrhA1 GLU 203 H -0.07 0.44 -0.14 -0.55 8.60 8.27 2nrhA1 GLU 203 HA -0.03 -0.03 0.33 -0.75 4.29 3.80 2nrhA1 GLU 203 HB2 -0.07 0.08 0.14 -0.04 2.09 2.20 2nrhA1 GLU 203 HB3 -0.01 -0.08 0.14 -0.04 1.99 2.00 2nrhA1 GLU 203 HG2 0.02 -0.11 0.07 -0.04 2.34 2.29 2nrhA1 GLU 203 HG3 0.01 0.25 0.20 -0.04 2.34 2.76 2nrhA1 ASN 204 H -0.13 0.23 -1.04 -0.55 8.53 7.05 2nrhA1 ASN 204 HA -0.06 0.10 0.86 -0.75 4.76 4.91 2nrhA1 ASN 204 HB2 -0.26 0.12 0.10 -0.04 2.88 2.79 2nrhA1 ASN 204 HB3 -0.20 -0.15 0.13 -0.04 2.79 2.53 2nrhA1 ASN 204 HD21 -0.06 0.02 -0.09 -0.04 7.03 6.86 2nrhA1 ASN 204 HD22 -0.20 0.40 -0.06 -0.04 7.74 7.84 2nrhA1 PRO 205 HA -0.08 0.17 0.23 -0.51 4.44 4.25 2nrhA1 PRO 205 HB2 -0.03 -0.03 -0.00 -0.04 2.28 2.17 2nrhA1 PRO 205 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.04 2nrhA1 PRO 205 HG2 -0.03 -0.04 0.06 -0.04 2.03 1.98 2nrhA1 PRO 205 HG3 -0.04 0.17 0.10 -0.04 2.03 2.22 2nrhA1 PRO 205 HD2 -0.03 0.00 0.09 -0.04 3.68 3.70 2nrhA1 PRO 205 HD3 -0.05 0.28 -0.31 -0.04 3.65 3.54 2nrhA1 ASN 206 H -0.04 0.07 -0.39 -0.55 8.53 7.61 2nrhA1 ASN 206 HA -0.01 0.04 0.39 -0.75 4.76 4.43 2nrhA1 ASN 206 HB2 0.01 0.02 -0.08 -0.04 2.88 2.79 2nrhA1 ASN 206 HB3 0.00 -0.04 0.06 -0.04 2.79 2.76 2nrhA1 ASN 206 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 2nrhA1 ASN 206 HD22 0.03 0.00 -0.09 -0.04 7.74 7.64 2nrhA1 LEU 207 H -0.13 0.60 -0.20 -0.55 8.37 8.10 2nrhA1 LEU 207 HA -0.00 0.00 0.39 -0.75 4.35 3.99 2nrhA1 LEU 207 HB2 -0.31 0.09 0.08 -0.04 1.64 1.45 2nrhA1 LEU 207 HB3 -0.26 -0.06 0.04 -0.04 1.64 1.32 2nrhA1 LEU 207 HG -0.39 0.08 0.06 -0.04 1.64 1.35 2nrhA1 LEU 207 HD13 -0.68 -0.02 -0.05 -0.04 0.93 0.14 2nrhA1 LEU 207 HD23 -0.50 -0.01 -0.02 -0.04 0.89 0.31 2nrhA1 LEU 208 H -0.02 0.36 -0.35 -0.55 8.37 7.82 2nrhA1 LEU 208 HA 0.14 0.20 0.59 -0.75 4.35 4.53 2nrhA1 LEU 208 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 2nrhA1 LEU 208 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 2nrhA1 LEU 208 HG -0.09 -0.04 -0.14 -0.04 1.64 1.33 2nrhA1 LEU 208 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 2nrhA1 LEU 208 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88