============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 9 1.000 -5.385 -14.120 -14.630 -99.200 -91.000 HIS 13 0.900 0.989 -14.689 -1.312 -99.200 -91.000 TRP 14 1.040 -2.766 -10.465 -6.781 -99.200 -91.000 TRP6 14 1.020 -1.915 -8.268 -7.075 -99.200 -91.000 TYR 35 0.840 -16.543 -11.833 -5.621 -99.200 -91.000 TYR 39 0.840 -19.878 -4.548 -8.375 -99.200 -91.000 PHE 40 1.000 -12.084 -10.785 -9.714 -99.200 -91.000 TYR 41 0.840 -16.965 -9.504 -16.345 -99.200 -91.000 PHE 50 1.000 -9.591 -6.612 -12.189 -99.200 -91.000 TRP 51 1.040 -19.196 -2.467 -15.220 -99.200 -91.000 TRP6 51 1.020 -20.815 -2.329 -13.499 -99.200 -91.000 TYR 64 0.840 -11.853 10.379 -8.652 -99.200 -91.000 TRP 82 1.040 6.013 -4.538 -1.982 -99.200 -91.000 TRP6 82 1.020 6.833 -2.794 -3.372 -99.200 -91.000 TRP 84 1.040 14.388 2.259 1.354 -99.200 -91.000 TRP6 84 1.020 16.516 2.637 0.370 -99.200 -91.000 HIS 88 0.900 10.568 -4.908 -3.146 -99.200 -91.000 PHE 128 1.000 -6.254 3.039 -21.829 -99.200 -91.000 HIS 149 0.900 2.374 14.166 -15.174 -99.200 -91.000 TYR 151 0.840 2.730 12.682 -20.386 -99.200 -91.000 PHE 152 1.000 5.513 4.486 -20.905 -99.200 -91.000 TYR 161 0.840 -3.034 -1.971 -21.106 -99.200 -91.000 TYR 173 0.840 14.806 0.970 -12.501 -99.200 -91.000 PHE 185 1.000 10.672 5.170 -5.036 -99.200 -91.000 TRP 192 1.040 8.970 9.060 -2.008 -99.200 -91.000 TRP6 192 1.020 6.659 8.537 -2.104 -99.200 -91.000 TYR 197 0.840 6.976 2.316 -0.962 -99.200 -91.000 TYR 198 0.840 -1.183 -1.295 -0.728 -99.200 -91.000 PHE 199 1.000 4.375 -4.207 -7.318 -99.200 -91.000 PHE 204 1.000 -8.487 4.890 -7.682 -99.200 -91.000 TYR 220 0.840 -6.458 -10.095 -22.284 -99.200 -91.000 HIS 226 0.900 7.439 -8.210 -3.488 -99.200 -91.000 HIS 231 0.900 20.540 -15.213 -10.031 -99.200 -91.000 HIS 232 0.900 23.597 -10.418 -17.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zaaA1 PRO 81 HA -0.02 -0.11 0.16 -0.51 4.44 3.96 2zaaA1 PRO 81 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.21 2zaaA1 PRO 81 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.94 2zaaA1 PRO 81 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 2zaaA1 PRO 81 HG3 -0.03 -0.04 0.02 -0.04 2.03 1.95 2zaaA1 PRO 81 HD2 -0.02 -0.01 0.02 -0.04 3.68 3.64 2zaaA1 PRO 81 HD3 -0.02 -0.03 0.02 -0.04 3.65 3.58 2zaaA1 ALA 82 H -0.02 0.04 0.04 -0.55 8.40 7.91 2zaaA1 ALA 82 HA -0.01 0.03 0.46 -0.75 4.34 4.07 2zaaA1 ALA 82 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 2zaaA1 ALA 83 H -0.01 0.07 0.12 -0.55 8.40 8.04 2zaaA1 ALA 83 HA 0.00 0.05 0.52 -0.75 4.34 4.15 2zaaA1 ALA 83 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 2zaaA1 ALA 84 H 0.01 0.12 0.11 -0.55 8.40 8.09 2zaaA1 ALA 84 HA -0.04 0.05 0.46 -0.75 4.34 4.06 2zaaA1 ALA 84 HB3 0.04 0.05 0.00 -0.04 1.41 1.45 2zaaA1 PRO 85 HA 0.05 0.09 0.31 -0.51 4.44 4.39 2zaaA1 PRO 85 HB2 -0.21 0.03 -0.01 -0.04 2.28 2.05 2zaaA1 PRO 85 HB3 -0.46 -0.01 0.03 -0.04 2.02 1.55 2zaaA1 PRO 85 HG2 -1.52 0.03 -0.13 -0.04 2.03 0.37 2zaaA1 PRO 85 HG3 -0.55 0.07 -0.22 -0.04 2.03 1.29 2zaaA1 PRO 85 HD2 -0.12 0.32 0.15 -0.04 3.68 3.98 2zaaA1 PRO 85 HD3 -0.19 0.02 0.20 -0.04 3.65 3.65 2zaaA1 GLY 86 H 0.20 0.19 -0.26 -0.55 8.43 8.02 2zaaA1 GLY 86 HA2 0.21 0.07 0.38 -0.51 4.01 4.16 2zaaA1 GLY 86 HA3 0.20 0.11 0.07 -0.51 4.01 3.88 2zaaA1 LYS 87 H 0.10 0.31 -0.52 -0.55 8.42 7.75 2zaaA1 LYS 87 HA 0.07 0.19 0.76 -0.75 4.32 4.59 2zaaA1 LYS 87 HB2 0.05 -0.07 0.06 -0.04 1.87 1.87 2zaaA1 LYS 87 HB3 0.04 -0.04 0.18 -0.04 1.79 1.93 2zaaA1 LYS 87 HG2 0.06 0.20 -0.01 -0.04 1.46 1.66 2zaaA1 LYS 87 HG3 0.08 -0.12 -0.31 -0.04 1.46 1.07 2zaaA1 LYS 87 HD2 0.05 0.06 -0.36 -0.04 1.69 1.40 2zaaA1 LYS 87 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.57 2zaaA1 LYS 87 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 2zaaA1 LYS 87 HE3 0.04 0.06 -0.01 -0.04 2.99 3.04 2zaaA1 ASN 88 H 0.13 0.26 -0.51 -0.55 8.53 7.86 2zaaA1 ASN 88 HA 0.00 0.06 0.68 -0.75 4.76 4.75 2zaaA1 ASN 88 HB2 0.03 0.02 -0.23 -0.04 2.88 2.65 2zaaA1 ASN 88 HB3 0.14 0.03 0.09 -0.04 2.79 3.00 2zaaA1 ASN 88 HD21 -0.16 0.01 0.01 -0.04 7.03 6.84 2zaaA1 ASN 88 HD22 0.12 0.00 0.00 -0.04 7.74 7.82 2zaaA1 PHE 89 H 0.37 0.28 0.21 -0.55 8.34 8.65 2zaaA1 PHE 89 HA 0.05 0.02 0.58 -0.75 4.62 4.51 2zaaA1 PHE 89 HB2 0.05 0.09 -0.01 -0.04 3.15 3.24 2zaaA1 PHE 89 HB3 0.08 -0.02 -0.13 -0.04 3.06 2.96 2zaaA1 PHE 89 HD2 -0.00 0.04 0.06 -0.04 7.28 7.33 2zaaA1 PHE 89 HE2 -0.05 -0.04 -0.12 -0.04 7.38 7.12 2zaaA1 PHE 89 HZ -0.06 0.01 -0.25 -0.04 7.32 6.98 2zaaA1 ASP 90 H 0.20 0.13 0.15 -0.55 8.40 8.34 2zaaA1 ASP 90 HA 0.16 0.17 0.74 -0.75 4.63 4.95 2zaaA1 ASP 90 HB2 0.12 0.09 0.15 -0.04 2.71 3.03 2zaaA1 ASP 90 HB3 0.18 -0.00 0.26 -0.04 2.70 3.10 2zaaA1 LEU 91 H 0.21 0.37 0.05 -0.55 8.37 8.45 2zaaA1 LEU 91 HA 0.56 0.17 0.73 -0.75 4.35 5.06 2zaaA1 LEU 91 HB2 0.21 0.05 0.01 -0.04 1.64 1.87 2zaaA1 LEU 91 HB3 0.29 -0.03 0.09 -0.04 1.64 1.94 2zaaA1 LEU 91 HG 0.25 0.15 -0.39 -0.04 1.64 1.61 2zaaA1 LEU 91 HD13 0.24 -0.02 -0.22 -0.04 0.93 0.89 2zaaA1 LEU 91 HD23 0.07 0.03 -0.27 -0.04 0.89 0.68 2zaaA1 SER 92 H 0.17 0.16 -0.30 -0.55 8.46 7.94 2zaaA1 SER 92 HA 0.00 0.06 0.31 -0.75 4.49 4.11 2zaaA1 SER 92 HB2 -0.10 0.01 0.11 -0.04 3.95 3.93 2zaaA1 SER 92 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 2zaaA1 HIS 93 H 0.15 0.06 -0.48 -0.55 8.41 7.59 2zaaA1 HIS 93 HA -0.04 0.30 0.85 -0.75 4.63 4.99 2zaaA1 HIS 93 HB2 -0.18 -0.06 0.05 -0.04 3.26 3.03 2zaaA1 HIS 93 HB3 -0.21 -0.03 0.13 -0.04 3.20 3.05 2zaaA1 HIS 93 HD2 0.02 -0.08 -0.14 -0.04 6.97 6.72 2zaaA1 HIS 93 HE1 0.00 0.04 0.12 -0.04 7.75 7.86 2zaaA1 TRP 94 H 0.20 0.53 -0.07 -0.55 7.97 8.08 2zaaA1 TRP 94 HA 0.09 0.18 0.76 -0.75 4.62 4.90 2zaaA1 TRP 94 HB2 0.08 0.02 -0.02 -0.04 3.23 3.26 2zaaA1 TRP 94 HB3 0.07 0.03 -0.05 -0.04 3.23 3.24 2zaaA1 TRP 94 HD1 0.13 -0.08 -0.11 -0.04 7.22 7.12 2zaaA1 TRP 94 HE1 0.13 0.03 -0.13 -0.04 10.20 10.19 2zaaA1 TRP 94 HE3 0.11 -0.03 -0.58 -0.04 7.59 7.06 2zaaA1 TRP 94 HZ2 0.06 -0.01 -0.17 -0.04 7.44 7.27 2zaaA1 TRP 94 HZ3 0.21 0.07 -0.47 -0.04 7.13 6.90 2zaaA1 TRP 94 HH2 0.13 -0.02 -0.22 -0.04 7.19 7.04 2zaaA1 LYS 95 H 0.24 0.61 0.29 -0.55 8.42 9.01 2zaaA1 LYS 95 HA 0.05 0.18 0.67 -0.75 4.32 4.46 2zaaA1 LYS 95 HB2 -0.03 0.05 0.04 -0.04 1.87 1.89 2zaaA1 LYS 95 HB3 0.01 -0.07 0.03 -0.04 1.79 1.73 2zaaA1 LYS 95 HG2 0.01 0.11 -0.05 -0.04 1.46 1.49 2zaaA1 LYS 95 HG3 0.01 -0.03 -0.26 -0.04 1.46 1.13 2zaaA1 LYS 95 HD2 -0.05 -0.01 -0.16 -0.04 1.69 1.43 2zaaA1 LYS 95 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.46 2zaaA1 LYS 95 HE2 -0.11 0.05 -0.12 -0.04 2.99 2.76 2zaaA1 LYS 95 HE3 -0.07 -0.01 -0.14 -0.04 2.99 2.73 2zaaA1 LEU 96 H -0.10 0.62 0.25 -0.55 8.37 8.60 2zaaA1 LEU 96 HA -0.07 0.23 0.95 -0.75 4.35 4.71 2zaaA1 LEU 96 HB2 -0.37 0.01 -0.14 -0.04 1.64 1.10 2zaaA1 LEU 96 HB3 -0.34 -0.08 0.11 -0.04 1.64 1.29 2zaaA1 LEU 96 HG -0.20 0.01 -0.45 -0.04 1.64 0.96 2zaaA1 LEU 96 HD13 -0.07 0.03 -0.23 -0.04 0.93 0.62 2zaaA1 LEU 96 HD23 -0.78 -0.01 -0.17 -0.04 0.89 -0.11 2zaaA1 GLN 97 H -0.05 0.76 0.28 -0.55 8.47 8.92 2zaaA1 GLN 97 HA -0.08 0.15 0.88 -0.75 4.36 4.56 2zaaA1 GLN 97 HB2 -0.05 0.03 0.08 -0.04 2.15 2.17 2zaaA1 GLN 97 HB3 -0.06 0.06 -0.05 -0.04 2.02 1.93 2zaaA1 GLN 97 HG2 -0.06 0.02 -0.10 -0.04 2.40 2.22 2zaaA1 GLN 97 HG3 -0.04 -0.06 -0.21 -0.04 2.39 2.03 2zaaA1 GLN 97 HE21 -0.06 -0.01 -0.08 -0.04 6.97 6.78 2zaaA1 GLN 97 HE22 -0.06 0.00 -0.08 -0.04 7.69 7.51 2zaaA1 LEU 98 H -0.09 0.49 0.15 -0.55 8.37 8.37 2zaaA1 LEU 98 HA -0.10 0.20 0.91 -0.75 4.35 4.60 2zaaA1 LEU 98 HB2 -0.12 0.02 0.09 -0.04 1.64 1.59 2zaaA1 LEU 98 HB3 -0.28 -0.11 0.12 -0.04 1.64 1.33 2zaaA1 LEU 98 HG -0.12 0.02 -0.28 -0.04 1.64 1.22 2zaaA1 LEU 98 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2zaaA1 LEU 98 HD23 0.13 0.00 -0.11 -0.04 0.89 0.88 2zaaA1 PRO 99 HA -0.12 0.36 0.79 -0.51 4.44 4.96 2zaaA1 PRO 99 HB2 -0.15 -0.04 0.24 -0.04 2.28 2.28 2zaaA1 PRO 99 HB3 -0.12 0.02 0.04 -0.04 2.02 1.92 2zaaA1 PRO 99 HG2 -0.61 -0.07 0.04 -0.04 2.03 1.35 2zaaA1 PRO 99 HG3 -0.18 0.07 0.08 -0.04 2.03 1.96 2zaaA1 PRO 99 HD2 -1.05 -0.07 0.22 -0.04 3.68 2.73 2zaaA1 PRO 99 HD3 -0.22 0.17 0.40 -0.04 3.65 3.96 2zaaA1 ASP 100 H -0.29 0.02 -0.21 -0.55 8.40 7.38 2zaaA1 ASP 100 HA 0.01 0.18 0.71 -0.75 4.63 4.78 2zaaA1 ASP 100 HB2 0.09 -0.04 0.17 -0.04 2.71 2.88 2zaaA1 ASP 100 HB3 0.06 0.07 0.12 -0.04 2.70 2.90 2zaaA1 ALA 101 H 0.06 0.14 0.17 -0.55 8.40 8.23 2zaaA1 ALA 101 HA 0.02 0.15 0.37 -0.75 4.34 4.13 2zaaA1 ALA 101 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2zaaA1 ASN 102 H 0.01 -0.04 -0.27 -0.55 8.53 7.68 2zaaA1 ASN 102 HA -0.00 0.22 0.49 -0.75 4.76 4.71 2zaaA1 ASN 102 HB2 0.01 -0.10 -0.02 -0.04 2.88 2.73 2zaaA1 ASN 102 HB3 -0.00 0.05 0.05 -0.04 2.79 2.85 2zaaA1 ASN 102 HD21 0.02 0.03 -0.02 -0.04 7.03 7.03 2zaaA1 ASN 102 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.68 2zaaA1 THR 103 H -0.03 0.49 -0.56 -0.55 8.28 7.63 2zaaA1 THR 103 HA -0.06 0.19 0.22 -0.75 4.39 3.99 2zaaA1 THR 103 HB -0.04 -0.04 0.01 -0.04 4.32 4.20 2zaaA1 THR 103 HG23 -0.03 0.09 -0.41 -0.04 1.22 0.83 2zaaA1 THR 104 H -0.04 -0.13 -0.24 -0.55 8.28 7.32 2zaaA1 THR 104 HA -0.04 0.10 0.30 -0.75 4.39 4.00 2zaaA1 THR 104 HB -0.04 -0.09 -0.02 -0.04 4.32 4.13 2zaaA1 THR 104 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.93 2zaaA1 GLU 105 H -0.06 0.16 0.21 -0.55 8.60 8.37 2zaaA1 GLU 105 HA -0.11 0.38 1.13 -0.75 4.29 4.92 2zaaA1 GLU 105 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.01 2zaaA1 GLU 105 HB3 -0.07 -0.02 -0.04 -0.04 1.99 1.82 2zaaA1 GLU 105 HG2 -0.07 0.03 -0.07 -0.04 2.34 2.19 2zaaA1 GLU 105 HG3 -0.06 0.11 -0.11 -0.04 2.34 2.24 2zaaA1 ILE 106 H -0.19 0.74 0.30 -0.55 8.25 8.54 2zaaA1 ILE 106 HA -0.19 0.14 0.97 -0.75 4.18 4.35 2zaaA1 ILE 106 HB -0.41 -0.03 0.11 -0.04 1.89 1.51 2zaaA1 ILE 106 HG12 -0.51 0.06 -0.17 -0.04 1.49 0.83 2zaaA1 ILE 106 HG13 -1.74 0.01 -0.12 -0.04 1.21 -0.68 2zaaA1 ILE 106 HG23 -0.29 0.03 -0.13 -0.04 0.93 0.50 2zaaA1 ILE 106 HD13 -0.40 0.02 -0.20 -0.04 0.88 0.26 2zaaA1 SER 107 H -0.07 0.15 0.16 -0.55 8.46 8.15 2zaaA1 SER 107 HA -0.03 0.17 0.47 -0.75 4.49 4.34 2zaaA1 SER 107 HB2 -0.02 0.08 0.17 -0.04 3.95 4.13 2zaaA1 SER 107 HB3 -0.03 0.13 0.15 -0.04 3.93 4.15 2zaaA1 SER 108 H -0.00 0.23 0.25 -0.55 8.46 8.39 2zaaA1 SER 108 HA 0.06 0.00 0.59 -0.75 4.49 4.39 2zaaA1 SER 108 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 2zaaA1 SER 108 HB3 -0.02 0.00 0.20 -0.04 3.93 4.07 2zaaA1 ALA 109 H 0.00 0.12 -0.10 -0.55 8.40 7.88 2zaaA1 ALA 109 HA 0.03 0.13 0.41 -0.75 4.34 4.15 2zaaA1 ALA 109 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2zaaA1 ASN 110 H 0.01 0.01 -0.25 -0.55 8.53 7.76 2zaaA1 ASN 110 HA 0.06 0.12 0.51 -0.75 4.76 4.69 2zaaA1 ASN 110 HB2 -0.01 -0.05 0.11 -0.04 2.88 2.88 2zaaA1 ASN 110 HB3 0.05 0.03 -0.00 -0.04 2.79 2.81 2zaaA1 ASN 110 HD21 0.01 0.06 0.03 -0.04 7.03 7.08 2zaaA1 ASN 110 HD22 -0.02 -0.09 0.09 -0.04 7.74 7.68 2zaaA1 LEU 111 H 0.04 0.63 -0.17 -0.55 8.37 8.32 2zaaA1 LEU 111 HA 0.19 -0.01 0.55 -0.75 4.35 4.33 2zaaA1 LEU 111 HB2 0.10 0.20 0.15 -0.04 1.64 2.04 2zaaA1 LEU 111 HB3 0.16 -0.06 -0.02 -0.04 1.64 1.68 2zaaA1 LEU 111 HG -0.05 0.09 -0.15 -0.04 1.64 1.50 2zaaA1 LEU 111 HD13 0.03 0.02 -0.20 -0.04 0.93 0.73 2zaaA1 LEU 111 HD23 -0.15 -0.03 -0.08 -0.04 0.89 0.59 2zaaA1 GLY 112 H 0.08 0.51 -0.11 -0.55 8.43 8.37 2zaaA1 GLY 112 HA2 0.11 0.30 0.39 -0.51 4.01 4.29 2zaaA1 GLY 112 HA3 0.08 -0.03 0.31 -0.51 4.01 3.86 2zaaA1 LEU 113 H 0.08 0.24 -0.41 -0.55 8.37 7.74 2zaaA1 LEU 113 HA 0.06 0.15 0.77 -0.75 4.35 4.57 2zaaA1 LEU 113 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 2zaaA1 LEU 113 HB3 0.06 -0.04 0.13 -0.04 1.64 1.74 2zaaA1 LEU 113 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 2zaaA1 LEU 113 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 2zaaA1 LEU 113 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 2zaaA1 GLY 114 H 0.12 0.38 -0.43 -0.55 8.43 7.96 2zaaA1 GLY 114 HA2 0.10 -0.07 0.12 -0.51 4.01 3.65 2zaaA1 GLY 114 HA3 0.07 0.14 0.53 -0.51 4.01 4.24 2zaaA1 TYR 115 H 0.24 0.34 0.14 -0.55 8.29 8.46 2zaaA1 TYR 115 HA 0.09 0.02 0.41 -0.75 4.56 4.33 2zaaA1 TYR 115 HB2 0.06 0.00 -0.08 -0.04 3.06 3.00 2zaaA1 TYR 115 HB3 0.08 -0.07 -0.02 -0.04 2.98 2.93 2zaaA1 TYR 115 HD2 0.08 0.00 -0.17 -0.04 7.15 7.02 2zaaA1 TYR 115 HE2 0.11 -0.02 -0.13 -0.04 6.85 6.76 2zaaA1 THR 116 H -0.50 0.26 0.30 -0.55 8.28 7.78 2zaaA1 THR 116 HA -0.08 0.18 0.60 -0.75 4.39 4.34 2zaaA1 THR 116 HB -0.04 0.02 0.05 -0.04 4.32 4.31 2zaaA1 THR 116 HG23 -0.09 0.02 0.02 -0.04 1.22 1.13 2zaaA1 SER 117 H 0.01 0.69 0.35 -0.55 8.46 8.96 2zaaA1 SER 117 HA -0.11 0.18 0.62 -0.75 4.49 4.43 2zaaA1 SER 117 HB2 0.05 -0.05 0.20 -0.04 3.95 4.10 2zaaA1 SER 117 HB3 -0.08 0.12 -0.15 -0.04 3.93 3.77 2zaaA1 GLN 118 H -0.16 0.17 0.15 -0.55 8.47 8.08 2zaaA1 GLN 118 HA -0.26 0.12 0.43 -0.75 4.36 3.89 2zaaA1 GLN 118 HB2 -0.51 0.04 0.06 -0.04 2.15 1.70 2zaaA1 GLN 118 HB3 -0.31 0.02 0.12 -0.04 2.02 1.81 2zaaA1 GLN 118 HG2 -0.58 -0.11 0.10 -0.04 2.40 1.77 2zaaA1 GLN 118 HG3 -0.88 0.08 -0.16 -0.04 2.39 1.38 2zaaA1 GLN 118 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.84 2zaaA1 GLN 118 HE22 -0.44 0.01 -0.03 -0.04 7.69 7.19 2zaaA1 TYR 119 H 0.13 -0.03 -0.35 -0.55 8.29 7.48 2zaaA1 TYR 119 HA 0.61 0.27 0.68 -0.75 4.56 5.36 2zaaA1 TYR 119 HB2 0.34 -0.05 0.01 -0.04 3.06 3.32 2zaaA1 TYR 119 HB3 0.30 0.08 0.20 -0.04 2.98 3.52 2zaaA1 TYR 119 HD2 0.31 0.16 0.03 -0.04 7.15 7.61 2zaaA1 TYR 119 HE2 0.21 0.00 -0.02 -0.04 6.85 7.00 2zaaA1 PHE 120 H 0.41 0.39 -0.32 -0.55 8.34 8.27 2zaaA1 PHE 120 HA -0.16 0.42 0.97 -0.75 4.62 5.10 2zaaA1 PHE 120 HB2 0.21 0.05 -0.40 -0.04 3.15 2.97 2zaaA1 PHE 120 HB3 0.27 -0.15 -0.00 -0.04 3.06 3.14 2zaaA1 PHE 120 HD2 -0.18 0.05 -0.10 -0.04 7.28 7.01 2zaaA1 PHE 120 HE2 -0.17 0.01 -0.09 -0.04 7.38 7.09 2zaaA1 PHE 120 HZ -0.11 -0.02 -0.14 -0.04 7.32 7.01 2zaaA1 TYR 121 H -0.78 0.56 0.38 -0.55 8.29 7.90 2zaaA1 TYR 121 HA -0.31 0.10 0.89 -0.75 4.56 4.49 2zaaA1 TYR 121 HB2 -0.16 0.04 -0.02 -0.04 3.06 2.89 2zaaA1 TYR 121 HB3 -0.14 0.16 -0.25 -0.04 2.98 2.71 2zaaA1 TYR 121 HD2 -0.08 0.04 -0.49 -0.04 7.15 6.58 2zaaA1 TYR 121 HE2 -0.01 0.00 -0.16 -0.04 6.85 6.64 2zaaA1 THR 122 H -0.06 0.19 0.14 -0.55 8.28 8.00 2zaaA1 THR 122 HA -0.20 0.34 0.91 -0.75 4.39 4.68 2zaaA1 THR 122 HB -0.03 -0.04 0.04 -0.04 4.32 4.24 2zaaA1 THR 122 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.04 2zaaA1 ASP 123 H -0.13 0.55 0.14 -0.55 8.40 8.42 2zaaA1 ASP 123 HA 0.13 0.18 0.60 -0.75 4.63 4.78 2zaaA1 ASP 123 HB2 -0.06 0.12 0.03 -0.04 2.71 2.76 2zaaA1 ASP 123 HB3 -0.00 -0.18 0.00 -0.04 2.70 2.48 2zaaA1 THR 124 H 0.04 0.16 0.12 -0.55 8.28 8.05 2zaaA1 THR 124 HA 0.01 0.15 0.36 -0.75 4.39 4.16 2zaaA1 THR 124 HB 0.01 0.05 0.08 -0.04 4.32 4.42 2zaaA1 THR 124 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 2zaaA1 ASP 125 H 0.05 -0.00 -0.34 -0.55 8.40 7.55 2zaaA1 ASP 125 HA 0.05 0.23 0.74 -0.75 4.63 4.90 2zaaA1 ASP 125 HB2 0.14 0.05 0.12 -0.04 2.71 2.98 2zaaA1 ASP 125 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 2zaaA1 GLY 126 H 0.03 0.51 -0.46 -0.55 8.43 7.96 2zaaA1 GLY 126 HA2 0.02 0.08 0.24 -0.51 4.01 3.84 2zaaA1 GLY 126 HA3 0.05 0.11 0.49 -0.51 4.01 4.15 2zaaA1 ALA 127 H -0.00 -0.10 -0.43 -0.55 8.40 7.32 2zaaA1 ALA 127 HA -0.19 0.20 0.37 -0.75 4.34 3.96 2zaaA1 ALA 127 HB3 -0.62 -0.03 -0.10 -0.04 1.41 0.61 2zaaA1 MET 128 H -0.19 0.51 0.38 -0.55 8.47 8.63 2zaaA1 MET 128 HA -0.53 0.10 0.74 -0.75 4.52 4.07 2zaaA1 MET 128 HB2 -0.77 0.02 0.15 -0.04 2.15 1.52 2zaaA1 MET 128 HB3 -0.72 0.01 0.25 -0.04 2.03 1.53 2zaaA1 MET 128 HG2 -0.90 -0.02 -0.21 -0.04 2.63 1.46 2zaaA1 MET 128 HG3 -1.09 0.00 -0.05 -0.04 2.56 1.38 2zaaA1 MET 128 HE3 -0.92 -0.00 -0.09 -0.04 2.10 1.05 2zaaA1 THR 129 H -0.86 0.54 0.36 -0.55 8.28 7.78 2zaaA1 THR 129 HA -0.37 0.21 0.94 -0.75 4.39 4.42 2zaaA1 THR 129 HB -1.52 0.02 0.05 -0.04 4.32 2.83 2zaaA1 THR 129 HG23 -0.26 -0.01 -0.18 -0.04 1.22 0.73 2zaaA1 PHE 130 H 0.07 0.67 0.39 -0.55 8.34 8.92 2zaaA1 PHE 130 HA 0.13 0.35 1.05 -0.75 4.62 5.40 2zaaA1 PHE 130 HB2 0.00 -0.12 0.19 -0.04 3.15 3.18 2zaaA1 PHE 130 HB3 0.08 0.15 0.13 -0.04 3.06 3.38 2zaaA1 PHE 130 HD2 0.01 0.09 -0.14 -0.04 7.28 7.20 2zaaA1 PHE 130 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.10 2zaaA1 PHE 130 HZ -0.15 -0.02 -0.11 -0.04 7.32 7.00 2zaaA1 TRP 131 H 0.49 0.51 0.24 -0.55 7.97 8.66 2zaaA1 TRP 131 HA 0.17 0.32 1.14 -0.75 4.62 5.49 2zaaA1 TRP 131 HB2 0.25 -0.08 -0.02 -0.04 3.23 3.34 2zaaA1 TRP 131 HB3 0.27 0.21 0.21 -0.04 3.23 3.88 2zaaA1 TRP 131 HD1 0.11 -0.02 -0.16 -0.04 7.22 7.11 2zaaA1 TRP 131 HE1 0.07 -0.06 -0.19 -0.04 10.20 9.98 2zaaA1 TRP 131 HE3 0.12 0.00 -0.35 -0.04 7.59 7.33 2zaaA1 TRP 131 HZ2 0.06 -0.02 -0.13 -0.04 7.44 7.32 2zaaA1 TRP 131 HZ3 -0.04 -0.07 -0.12 -0.04 7.13 6.86 2zaaA1 TRP 131 HH2 0.08 -0.01 -0.07 -0.04 7.19 7.14 2zaaA1 ALA 132 H -0.54 0.45 0.27 -0.55 8.40 8.03 2zaaA1 ALA 132 HA -0.50 0.15 0.62 -0.75 4.34 3.86 2zaaA1 ALA 132 HB3 -0.12 0.02 -0.14 -0.04 1.41 1.13 2zaaA1 PRO 133 HA -0.31 0.14 0.86 -0.51 4.44 4.62 2zaaA1 PRO 133 HB2 -0.02 -0.06 0.02 -0.04 2.28 2.18 2zaaA1 PRO 133 HB3 -0.11 0.03 0.06 -0.04 2.02 1.96 2zaaA1 PRO 133 HG2 -0.06 0.04 0.03 -0.04 2.03 1.99 2zaaA1 PRO 133 HG3 0.07 0.03 0.01 -0.04 2.03 2.10 2zaaA1 PRO 133 HD2 -0.26 0.14 0.21 -0.04 3.68 3.73 2zaaA1 PRO 133 HD3 -0.94 0.12 0.06 -0.04 3.65 2.86 2zaaA1 THR 134 H -0.05 0.66 0.24 -0.55 8.28 8.58 2zaaA1 THR 134 HA -0.03 0.21 0.35 -0.75 4.39 4.17 2zaaA1 THR 134 HB 0.02 -0.11 -0.23 -0.04 4.32 3.96 2zaaA1 THR 134 HG23 -0.02 -0.01 -0.29 -0.04 1.22 0.86 2zaaA1 THR 135 H 0.00 -0.02 -0.36 -0.55 8.28 7.36 2zaaA1 THR 135 HA 0.02 0.18 0.51 -0.75 4.39 4.35 2zaaA1 THR 135 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 2zaaA1 THR 135 HG23 0.04 -0.03 0.03 -0.04 1.22 1.22 2zaaA1 GLY 136 H -0.02 0.36 -0.43 -0.55 8.43 7.79 2zaaA1 GLY 136 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 2zaaA1 GLY 136 HA3 -0.05 0.03 0.39 -0.51 4.01 3.87 2zaaA1 GLY 137 H -0.02 0.19 -0.11 -0.55 8.43 7.94 2zaaA1 GLY 137 HA2 -0.00 0.03 0.49 -0.51 4.01 4.01 2zaaA1 GLY 137 HA3 -0.02 0.13 0.25 -0.51 4.01 3.86 2zaaA1 THR 138 H -0.00 0.17 0.14 -0.55 8.28 8.04 2zaaA1 THR 138 HA 0.03 0.13 0.80 -0.75 4.39 4.59 2zaaA1 THR 138 HB 0.04 0.01 -0.24 -0.04 4.32 4.09 2zaaA1 THR 138 HG23 0.03 0.04 -0.63 -0.04 1.22 0.62 2zaaA1 THR 139 H 0.01 0.11 0.06 -0.55 8.28 7.92 2zaaA1 THR 139 HA -0.02 0.15 0.47 -0.75 4.39 4.23 2zaaA1 THR 139 HB -0.03 -0.10 0.11 -0.04 4.32 4.26 2zaaA1 THR 139 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.14 2zaaA1 ALA 140 H -0.02 0.11 0.13 -0.55 8.40 8.08 2zaaA1 ALA 140 HA -0.01 0.12 0.24 -0.75 4.34 3.94 2zaaA1 ALA 140 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 2zaaA1 ASN 141 H -0.01 0.00 -0.33 -0.55 8.53 7.65 2zaaA1 ASN 141 HA -0.01 0.24 0.77 -0.75 4.76 5.01 2zaaA1 ASN 141 HB2 -0.00 -0.02 -0.00 -0.04 2.88 2.82 2zaaA1 ASN 141 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 2zaaA1 ASN 141 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 2zaaA1 ASN 141 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.66 2zaaA1 SER 142 H 0.01 0.55 -0.25 -0.55 8.46 8.22 2zaaA1 SER 142 HA 0.04 0.14 0.72 -0.75 4.49 4.64 2zaaA1 SER 142 HB2 0.12 0.03 -0.12 -0.04 3.95 3.94 2zaaA1 SER 142 HB3 0.10 -0.00 -0.02 -0.04 3.93 3.97 2zaaA1 SER 143 H -0.17 0.12 0.06 -0.55 8.46 7.92 2zaaA1 SER 143 HA -0.12 0.24 0.73 -0.75 4.49 4.58 2zaaA1 SER 143 HB2 -0.56 -0.04 0.04 -0.04 3.95 3.35 2zaaA1 SER 143 HB3 -0.33 -0.00 0.11 -0.04 3.93 3.66 2zaaA1 TYR 144 H 0.11 0.01 -0.31 -0.55 8.29 7.55 2zaaA1 TYR 144 HA 0.01 0.27 0.76 -0.75 4.56 4.85 2zaaA1 TYR 144 HB2 -0.01 -0.13 -0.07 -0.04 3.06 2.80 2zaaA1 TYR 144 HB3 -0.17 0.44 -0.03 -0.04 2.98 3.19 2zaaA1 TYR 144 HD2 -0.10 0.07 -0.21 -0.04 7.15 6.87 2zaaA1 TYR 144 HE2 -0.05 -0.07 -0.14 -0.04 6.85 6.55 2zaaA1 PRO 145 HA 0.09 0.17 0.52 -0.51 4.44 4.71 2zaaA1 PRO 145 HB2 -0.02 -0.08 -0.00 -0.04 2.28 2.14 2zaaA1 PRO 145 HB3 0.01 0.22 -0.11 -0.04 2.02 2.10 2zaaA1 PRO 145 HG2 -0.00 -0.15 -0.00 -0.04 2.03 1.84 2zaaA1 PRO 145 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 2zaaA1 PRO 145 HD2 0.14 0.16 0.26 -0.04 3.68 4.21 2zaaA1 PRO 145 HD3 0.13 0.22 0.26 -0.04 3.65 4.22 2zaaA1 ARG 146 H 0.02 0.34 0.14 -0.55 8.46 8.41 2zaaA1 ARG 146 HA 0.11 0.18 0.88 -0.75 4.34 4.76 2zaaA1 ARG 146 HB2 0.04 -0.03 -0.14 -0.04 1.90 1.73 2zaaA1 ARG 146 HB3 0.17 -0.01 -0.28 -0.04 1.80 1.64 2zaaA1 ARG 146 HG2 -0.03 0.01 -0.13 -0.04 1.67 1.48 2zaaA1 ARG 146 HG3 -0.05 0.08 -0.39 -0.04 1.67 1.27 2zaaA1 ARG 146 HD2 -0.13 -0.02 -0.16 -0.04 3.22 2.88 2zaaA1 ARG 146 HD3 -0.27 -0.04 -0.20 -0.04 3.22 2.67 2zaaA1 SER 147 H 0.05 0.61 0.18 -0.55 8.46 8.75 2zaaA1 SER 147 HA 0.06 0.26 0.67 -0.75 4.49 4.73 2zaaA1 SER 147 HB2 0.16 0.07 0.17 -0.04 3.95 4.31 2zaaA1 SER 147 HB3 0.27 -0.11 0.13 -0.04 3.93 4.18 2zaaA1 GLU 148 H 0.02 0.60 0.15 -0.55 8.60 8.82 2zaaA1 GLU 148 HA -0.29 0.07 0.90 -0.75 4.29 4.22 2zaaA1 GLU 148 HB2 -0.07 -0.02 -0.58 -0.04 2.09 1.37 2zaaA1 GLU 148 HB3 -0.08 0.03 -0.19 -0.04 1.99 1.71 2zaaA1 GLU 148 HG2 -0.08 0.25 -0.28 -0.04 2.34 2.18 2zaaA1 GLU 148 HG3 -0.17 -0.13 -0.49 -0.04 2.34 1.51 2zaaA1 LEU 149 H -0.25 0.69 0.33 -0.55 8.37 8.59 2zaaA1 LEU 149 HA 0.04 0.25 0.87 -0.75 4.35 4.76 2zaaA1 LEU 149 HB2 -0.57 -0.04 0.13 -0.04 1.64 1.12 2zaaA1 LEU 149 HB3 -0.15 -0.02 -0.01 -0.04 1.64 1.41 2zaaA1 LEU 149 HG 0.11 0.00 0.02 -0.04 1.64 1.74 2zaaA1 LEU 149 HD13 -0.73 -0.01 -0.09 -0.04 0.93 0.06 2zaaA1 LEU 149 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.63 2zaaA1 ARG 150 H 0.32 0.60 0.34 -0.55 8.46 9.17 2zaaA1 ARG 150 HA 0.36 0.17 0.84 -0.75 4.34 4.96 2zaaA1 ARG 150 HB2 0.06 0.00 -0.16 -0.04 1.90 1.76 2zaaA1 ARG 150 HB3 0.04 -0.09 0.05 -0.04 1.80 1.77 2zaaA1 ARG 150 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.56 2zaaA1 ARG 150 HG3 -0.15 -0.03 -0.10 -0.04 1.67 1.34 2zaaA1 ARG 150 HD2 -0.18 -0.13 -0.29 -0.04 3.22 2.58 2zaaA1 ARG 150 HD3 -0.38 0.22 -0.24 -0.04 3.22 2.78 2zaaA1 GLU 151 H 0.45 0.66 0.25 -0.55 8.60 9.42 2zaaA1 GLU 151 HA -0.47 0.12 0.45 -0.75 4.29 3.62 2zaaA1 GLU 151 HB2 -0.18 -0.03 0.13 -0.04 2.09 1.97 2zaaA1 GLU 151 HB3 0.27 -0.11 0.26 -0.04 1.99 2.36 2zaaA1 GLU 151 HG2 -0.01 0.01 -0.30 -0.04 2.34 1.99 2zaaA1 GLU 151 HG3 -0.43 0.09 0.01 -0.04 2.34 1.97 2zaaA1 MET 152 H -0.15 0.68 0.00 -0.55 8.47 8.45 2zaaA1 MET 152 HA -0.03 0.20 0.78 -0.75 4.52 4.72 2zaaA1 MET 152 HB2 0.00 -0.07 -0.23 -0.04 2.15 1.82 2zaaA1 MET 152 HB3 -0.01 0.05 -0.39 -0.04 2.03 1.64 2zaaA1 MET 152 HG2 0.02 0.17 -0.43 -0.04 2.63 2.34 2zaaA1 MET 152 HG3 0.01 -0.09 -0.26 -0.04 2.56 2.18 2zaaA1 MET 152 HE3 -0.04 0.01 -0.24 -0.04 2.10 1.78 2zaaA1 LEU 153 H 0.04 0.32 0.03 -0.55 8.37 8.21 2zaaA1 LEU 153 HA 0.04 0.04 0.49 -0.75 4.35 4.17 2zaaA1 LEU 153 HB2 0.03 0.18 0.05 -0.04 1.64 1.86 2zaaA1 LEU 153 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 2zaaA1 LEU 153 HG 0.14 -0.01 0.00 -0.04 1.64 1.73 2zaaA1 LEU 153 HD13 0.06 0.00 -0.25 -0.04 0.93 0.70 2zaaA1 LEU 153 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 2zaaA1 ASP 154 H 0.03 0.23 -0.13 -0.55 8.40 7.99 2zaaA1 ASP 154 HA 0.07 0.25 0.82 -0.75 4.63 5.01 2zaaA1 ASP 154 HB2 0.02 0.05 0.01 -0.04 2.71 2.75 2zaaA1 ASP 154 HB3 0.01 0.11 0.23 -0.04 2.70 3.01 2zaaA1 PRO 155 HA -0.02 0.07 0.23 -0.51 4.44 4.21 2zaaA1 PRO 155 HB2 -0.05 -0.04 0.02 -0.04 2.28 2.17 2zaaA1 PRO 155 HB3 -0.07 -0.04 0.16 -0.04 2.02 2.03 2zaaA1 PRO 155 HG2 -0.13 -0.01 0.12 -0.04 2.03 1.96 2zaaA1 PRO 155 HG3 -0.30 0.38 0.20 -0.04 2.03 2.27 2zaaA1 PRO 155 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 2zaaA1 PRO 155 HD3 0.04 0.38 0.07 -0.04 3.65 4.10 2zaaA1 SER 156 H -0.01 0.07 -0.55 -0.55 8.46 7.43 2zaaA1 SER 156 HA -0.02 0.20 0.93 -0.75 4.49 4.84 2zaaA1 SER 156 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2zaaA1 SER 156 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 2zaaA1 ASN 157 H -0.02 0.63 -0.17 -0.55 8.53 8.43 2zaaA1 ASN 157 HA -0.03 0.12 0.76 -0.75 4.76 4.85 2zaaA1 ASN 157 HB2 -0.01 0.07 -0.24 -0.04 2.88 2.66 2zaaA1 ASN 157 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.82 2zaaA1 ASN 157 HD21 -0.01 0.05 -0.07 -0.04 7.03 6.95 2zaaA1 ASN 157 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 2zaaA1 SER 158 H -0.05 0.20 0.04 -0.55 8.46 8.10 2zaaA1 SER 158 HA -0.10 0.14 0.35 -0.75 4.49 4.13 2zaaA1 SER 158 HB2 -0.16 0.06 0.06 -0.04 3.95 3.87 2zaaA1 SER 158 HB3 -0.10 -0.01 0.03 -0.04 3.93 3.81 2zaaA1 LYS 159 H -0.05 -0.02 -0.51 -0.55 8.42 7.29 2zaaA1 LYS 159 HA -0.05 0.19 0.62 -0.75 4.32 4.32 2zaaA1 LYS 159 HB2 -0.03 -0.05 -0.06 -0.04 1.87 1.69 2zaaA1 LYS 159 HB3 -0.03 0.15 0.08 -0.04 1.79 1.95 2zaaA1 LYS 159 HG2 -0.04 0.04 -0.21 -0.04 1.46 1.20 2zaaA1 LYS 159 HG3 -0.04 -0.11 -0.09 -0.04 1.46 1.18 2zaaA1 LYS 159 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.52 2zaaA1 LYS 159 HD3 -0.03 0.00 -0.14 -0.04 1.68 1.48 2zaaA1 LYS 159 HE2 -0.03 0.14 -0.04 -0.04 2.99 3.02 2zaaA1 LYS 159 HE3 -0.03 -0.08 -0.03 -0.04 2.99 2.81 2zaaA1 VAL 160 H -0.04 0.36 -0.24 -0.55 8.24 7.77 2zaaA1 VAL 160 HA -0.01 0.14 0.86 -0.75 4.13 4.36 2zaaA1 VAL 160 HB -0.00 -0.03 0.21 -0.04 2.12 2.25 2zaaA1 VAL 160 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 2zaaA1 VAL 160 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.84 2zaaA1 ASN 161 H -0.02 0.26 0.12 -0.55 8.53 8.35 2zaaA1 ASN 161 HA 0.01 0.10 0.79 -0.75 4.76 4.91 2zaaA1 ASN 161 HB2 -0.11 -0.03 -0.13 -0.04 2.88 2.57 2zaaA1 ASN 161 HB3 -0.20 0.17 0.05 -0.04 2.79 2.77 2zaaA1 ASN 161 HD21 -0.08 0.44 -0.16 -0.04 7.03 7.18 2zaaA1 ASN 161 HD22 -0.05 0.03 -0.35 -0.04 7.74 7.32 2zaaA1 TRP 162 H -0.47 0.58 0.32 -0.55 7.97 7.86 2zaaA1 TRP 162 HA -0.10 0.23 0.98 -0.75 4.62 4.97 2zaaA1 TRP 162 HB2 -0.47 0.03 0.13 -0.04 3.23 2.88 2zaaA1 TRP 162 HB3 -0.34 -0.01 0.01 -0.04 3.23 2.84 2zaaA1 TRP 162 HD1 -0.17 -0.03 0.03 -0.04 7.22 7.01 2zaaA1 TRP 162 HE1 -0.02 -0.18 -0.02 -0.04 10.20 9.95 2zaaA1 TRP 162 HE3 -0.65 0.32 -0.28 -0.04 7.59 6.93 2zaaA1 TRP 162 HZ2 -1.90 -0.04 -0.24 -0.04 7.44 5.21 2zaaA1 TRP 162 HZ3 -0.26 0.00 -0.19 -0.04 7.13 6.63 2zaaA1 TRP 162 HH2 -0.49 -0.03 -0.17 -0.04 7.19 6.47 2zaaA1 GLY 163 H 0.23 0.16 0.17 -0.55 8.43 8.44 2zaaA1 GLY 163 HA2 0.31 0.28 0.86 -0.51 4.01 4.95 2zaaA1 GLY 163 HA3 0.20 -0.00 0.33 -0.51 4.01 4.03 2zaaA1 TRP 164 H 0.65 0.26 0.17 -0.55 7.97 8.50 2zaaA1 TRP 164 HA 0.28 0.05 0.30 -0.75 4.62 4.50 2zaaA1 TRP 164 HB2 0.11 -0.12 0.01 -0.04 3.23 3.19 2zaaA1 TRP 164 HB3 0.35 0.18 0.04 -0.04 3.23 3.76 2zaaA1 TRP 164 HD1 0.17 0.21 0.18 -0.04 7.22 7.74 2zaaA1 TRP 164 HE1 0.08 0.05 0.05 -0.04 10.20 10.34 2zaaA1 TRP 164 HE3 -0.03 -0.11 -0.56 -0.04 7.59 6.84 2zaaA1 TRP 164 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.44 2zaaA1 TRP 164 HZ3 -0.02 0.13 -0.13 -0.04 7.13 7.07 2zaaA1 TRP 164 HH2 0.02 0.01 -0.04 -0.04 7.19 7.14 2zaaA1 GLN 165 H -0.49 0.04 -0.18 -0.55 8.47 7.31 2zaaA1 GLN 165 HA -0.54 0.04 0.69 -0.75 4.36 3.79 2zaaA1 GLN 165 HB2 -0.40 0.01 0.00 -0.04 2.15 1.73 2zaaA1 GLN 165 HB3 -0.48 -0.01 0.08 -0.04 2.02 1.57 2zaaA1 GLN 165 HG2 -2.22 0.03 -0.03 -0.04 2.40 0.14 2zaaA1 GLN 165 HG3 -2.18 -0.07 0.01 -0.04 2.39 0.12 2zaaA1 GLN 165 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2zaaA1 GLN 165 HE22 -0.14 0.00 0.02 -0.04 7.69 7.53 2zaaA1 GLY 166 H -0.17 0.05 0.22 -0.55 8.43 7.98 2zaaA1 GLY 166 HA2 -0.15 0.01 0.42 -0.51 4.01 3.78 2zaaA1 GLY 166 HA3 -0.16 0.19 0.78 -0.51 4.01 4.31 2zaaA1 THR 167 H -0.38 0.55 0.34 -0.55 8.28 8.25 2zaaA1 THR 167 HA -0.21 0.36 1.09 -0.75 4.39 4.88 2zaaA1 THR 167 HB -0.20 -0.09 0.06 -0.04 4.32 4.05 2zaaA1 THR 167 HG23 -0.14 0.00 -0.19 -0.04 1.22 0.85 2zaaA1 HIS 168 H -0.13 0.55 0.26 -0.55 8.41 8.54 2zaaA1 HIS 168 HA -0.40 0.20 1.03 -0.75 4.63 4.70 2zaaA1 HIS 168 HB2 -0.70 -0.06 0.18 -0.04 3.26 2.64 2zaaA1 HIS 168 HB3 -1.66 -0.02 0.02 -0.04 3.20 1.50 2zaaA1 HIS 168 HD2 0.02 0.03 -0.27 -0.04 6.97 6.72 2zaaA1 HIS 168 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.64 2zaaA1 THR 169 H -0.26 0.67 0.38 -0.55 8.28 8.52 2zaaA1 THR 169 HA 0.01 0.27 1.15 -0.75 4.39 5.07 2zaaA1 THR 169 HB -0.14 -0.04 0.09 -0.04 4.32 4.19 2zaaA1 THR 169 HG23 -0.08 -0.00 -0.23 -0.04 1.22 0.87 2zaaA1 MET 170 H -0.29 0.71 0.42 -0.55 8.47 8.76 2zaaA1 MET 170 HA -0.35 0.38 1.19 -0.75 4.52 4.98 2zaaA1 MET 170 HB2 -1.85 -0.05 0.12 -0.04 2.15 0.32 2zaaA1 MET 170 HB3 -0.58 -0.06 0.21 -0.04 2.03 1.56 2zaaA1 MET 170 HG2 -0.10 -0.03 -0.25 -0.04 2.63 2.21 2zaaA1 MET 170 HG3 -0.07 0.11 0.07 -0.04 2.56 2.62 2zaaA1 MET 170 HE3 0.09 0.02 0.03 -0.04 2.10 2.21 2zaaA1 LYS 171 H -0.07 0.60 0.36 -0.55 8.42 8.76 2zaaA1 LYS 171 HA -0.03 0.28 1.07 -0.75 4.32 4.89 2zaaA1 LYS 171 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 2zaaA1 LYS 171 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 2zaaA1 LYS 171 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.34 2zaaA1 LYS 171 HG3 -0.06 -0.05 -0.28 -0.04 1.46 1.03 2zaaA1 LYS 171 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 2zaaA1 LYS 171 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 2zaaA1 LYS 171 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.79 2zaaA1 LYS 171 HE3 -0.05 -0.02 -0.14 -0.04 2.99 2.74 2zaaA1 LEU 172 H 0.03 0.68 0.40 -0.55 8.37 8.93 2zaaA1 LEU 172 HA 0.07 0.11 0.43 -0.75 4.35 4.21 2zaaA1 LEU 172 HB2 0.05 0.13 0.25 -0.04 1.64 2.04 2zaaA1 LEU 172 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 2zaaA1 LEU 172 HG 0.04 -0.05 -0.08 -0.04 1.64 1.50 2zaaA1 LEU 172 HD13 0.15 -0.01 -0.27 -0.04 0.93 0.75 2zaaA1 LEU 172 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2zaaA1 SER 173 H 0.11 0.32 0.37 -0.55 8.46 8.71 2zaaA1 SER 173 HA 0.09 0.34 0.94 -0.75 4.49 5.11 2zaaA1 SER 173 HB2 0.03 0.07 0.14 -0.04 3.95 4.15 2zaaA1 SER 173 HB3 0.05 -0.02 0.10 -0.04 3.93 4.03 2zaaA1 GLY 174 H -0.17 0.61 0.44 -0.55 8.43 8.77 2zaaA1 GLY 174 HA2 -0.01 0.00 0.74 -0.51 4.01 4.24 2zaaA1 GLY 174 HA3 -0.15 0.13 0.43 -0.51 4.01 3.91 2zaaA1 LYS 175 H -0.24 0.53 0.36 -0.55 8.42 8.52 2zaaA1 LYS 175 HA -0.70 0.19 0.50 -0.75 4.32 3.56 2zaaA1 LYS 175 HB2 -0.09 0.10 -0.23 -0.04 1.87 1.61 2zaaA1 LYS 175 HB3 -0.08 0.01 -0.29 -0.04 1.79 1.39 2zaaA1 LYS 175 HG2 0.12 -0.09 -0.15 -0.04 1.46 1.31 2zaaA1 LYS 175 HG3 -0.02 -0.06 -0.37 -0.04 1.46 0.97 2zaaA1 LYS 175 HD2 0.10 -0.06 -0.14 -0.04 1.69 1.55 2zaaA1 LYS 175 HD3 0.03 0.08 -0.16 -0.04 1.68 1.59 2zaaA1 LYS 175 HE2 -0.02 0.04 -0.30 -0.04 2.99 2.67 2zaaA1 LYS 175 HE3 0.11 -0.08 -0.16 -0.04 2.99 2.82 2zaaA1 THR 176 H -0.16 0.23 0.15 -0.55 8.28 7.95 2zaaA1 THR 176 HA -0.15 0.17 1.10 -0.75 4.39 4.75 2zaaA1 THR 176 HB -1.53 -0.02 0.11 -0.04 4.32 2.83 2zaaA1 THR 176 HG23 -0.18 0.02 -0.14 -0.04 1.22 0.88 2zaaA1 VAL 177 H -0.03 0.64 0.31 -0.55 8.24 8.61 2zaaA1 VAL 177 HA 0.02 0.12 0.68 -0.75 4.13 4.20 2zaaA1 VAL 177 HB 0.05 0.03 0.01 -0.04 2.12 2.17 2zaaA1 VAL 177 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 2zaaA1 VAL 177 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 2zaaA1 GLN 178 H 0.04 0.36 0.28 -0.55 8.47 8.61 2zaaA1 GLN 178 HA 0.08 0.15 0.83 -0.75 4.36 4.67 2zaaA1 GLN 178 HB2 0.10 0.06 -0.23 -0.04 2.15 2.05 2zaaA1 GLN 178 HB3 0.14 -0.13 -0.00 -0.04 2.02 1.99 2zaaA1 GLN 178 HG2 0.12 0.24 -0.15 -0.04 2.40 2.57 2zaaA1 GLN 178 HG3 0.10 0.01 0.07 -0.04 2.39 2.53 2zaaA1 GLN 178 HE21 0.31 -0.04 -0.19 -0.04 6.97 7.02 2zaaA1 GLN 178 HE22 0.22 0.18 -0.40 -0.04 7.69 7.65 2zaaA1 LEU 179 H 0.08 0.21 0.20 -0.55 8.37 8.31 2zaaA1 LEU 179 HA 0.06 0.14 0.90 -0.75 4.35 4.70 2zaaA1 LEU 179 HB2 0.09 -0.01 0.06 -0.04 1.64 1.74 2zaaA1 LEU 179 HB3 0.07 0.03 -0.02 -0.04 1.64 1.68 2zaaA1 LEU 179 HG 0.16 -0.10 -0.35 -0.04 1.64 1.31 2zaaA1 LEU 179 HD13 0.23 0.03 -0.06 -0.04 0.93 1.09 2zaaA1 LEU 179 HD23 0.20 0.01 -0.26 -0.04 0.89 0.80 2zaaA1 PRO 180 HA 0.03 0.25 0.61 -0.51 4.44 4.82 2zaaA1 PRO 180 HB2 -0.01 -0.10 0.05 -0.04 2.28 2.17 2zaaA1 PRO 180 HB3 -0.03 0.07 -0.13 -0.04 2.02 1.90 2zaaA1 PRO 180 HG2 -0.03 -0.20 -0.12 -0.04 2.03 1.63 2zaaA1 PRO 180 HG3 -0.07 0.13 -0.11 -0.04 2.03 1.94 2zaaA1 PRO 180 HD2 0.02 0.01 -0.01 -0.04 3.68 3.66 2zaaA1 PRO 180 HD3 -0.00 0.16 0.01 -0.04 3.65 3.77 2zaaA1 SER 181 H 0.02 0.52 0.32 -0.55 8.46 8.77 2zaaA1 SER 181 HA 0.02 0.00 0.40 -0.75 4.49 4.16 2zaaA1 SER 181 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 2zaaA1 SER 181 HB3 0.02 0.00 0.06 -0.04 3.93 3.97 2zaaA1 SER 182 H -0.01 0.06 -0.19 -0.55 8.46 7.77 2zaaA1 SER 182 HA -0.01 0.10 0.50 -0.75 4.49 4.33 2zaaA1 SER 182 HB2 -0.05 0.05 0.17 -0.04 3.95 4.09 2zaaA1 SER 182 HB3 -0.03 -0.12 0.18 -0.04 3.93 3.92 2zaaA1 GLY 183 H 0.00 0.40 -0.53 -0.55 8.43 7.76 2zaaA1 GLY 183 HA2 0.03 0.02 0.25 -0.51 4.01 3.81 2zaaA1 GLY 183 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 2zaaA1 LYS 184 H -0.03 0.07 -0.31 -0.55 8.42 7.60 2zaaA1 LYS 184 HA 0.02 0.39 1.12 -0.75 4.32 5.11 2zaaA1 LYS 184 HB2 -0.11 -0.01 0.02 -0.04 1.87 1.74 2zaaA1 LYS 184 HB3 -0.06 0.00 -0.04 -0.04 1.79 1.64 2zaaA1 LYS 184 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.25 2zaaA1 LYS 184 HG3 -0.03 0.09 -0.43 -0.04 1.46 1.05 2zaaA1 LYS 184 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 2zaaA1 LYS 184 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.54 2zaaA1 LYS 184 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2zaaA1 LYS 184 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2zaaA1 ILE 185 H 0.09 0.56 0.34 -0.55 8.25 8.69 2zaaA1 ILE 185 HA -0.13 0.07 0.69 -0.75 4.18 4.05 2zaaA1 ILE 185 HB -0.02 0.04 -0.02 -0.04 1.89 1.85 2zaaA1 ILE 185 HG12 0.11 -0.01 -0.04 -0.04 1.49 1.51 2zaaA1 ILE 185 HG13 0.07 -0.05 -0.25 -0.04 1.21 0.93 2zaaA1 ILE 185 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2zaaA1 ILE 185 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2zaaA1 ILE 186 H -0.06 0.74 0.29 -0.55 8.25 8.67 2zaaA1 ILE 186 HA 0.05 0.27 1.05 -0.75 4.18 4.79 2zaaA1 ILE 186 HB 0.17 0.04 0.11 -0.04 1.89 2.17 2zaaA1 ILE 186 HG12 0.03 0.00 -0.19 -0.04 1.49 1.29 2zaaA1 ILE 186 HG13 -0.10 -0.05 -0.28 -0.04 1.21 0.75 2zaaA1 ILE 186 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.88 2zaaA1 ILE 186 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 2zaaA1 VAL 187 H 0.04 0.56 0.30 -0.55 8.24 8.59 2zaaA1 VAL 187 HA -0.03 0.35 0.88 -0.75 4.13 4.58 2zaaA1 VAL 187 HB 0.02 0.01 0.12 -0.04 2.12 2.23 2zaaA1 VAL 187 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 2zaaA1 VAL 187 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.82 2zaaA1 ALA 188 H 0.04 0.25 0.16 -0.55 8.40 8.30 2zaaA1 ALA 188 HA 0.03 0.23 0.56 -0.75 4.34 4.40 2zaaA1 ALA 188 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2zaaA1 GLN 189 H 0.16 0.62 0.33 -0.55 8.47 9.03 2zaaA1 GLN 189 HA 0.08 0.20 0.71 -0.75 4.36 4.60 2zaaA1 GLN 189 HB2 0.06 -0.08 -0.15 -0.04 2.15 1.94 2zaaA1 GLN 189 HB3 0.02 0.17 0.04 -0.04 2.02 2.22 2zaaA1 GLN 189 HG2 0.10 0.10 -0.29 -0.04 2.40 2.27 2zaaA1 GLN 189 HG3 0.07 -0.11 -0.53 -0.04 2.39 1.79 2zaaA1 GLN 189 HE21 -0.33 0.04 -0.17 -0.04 6.97 6.47 2zaaA1 GLN 189 HE22 -0.05 -0.05 -0.26 -0.04 7.69 7.29 2zaaA1 ILE 190 H 0.01 0.39 0.32 -0.55 8.25 8.42 2zaaA1 ILE 190 HA -0.04 0.29 0.59 -0.75 4.18 4.26 2zaaA1 ILE 190 HB -0.16 -0.15 0.15 -0.04 1.89 1.69 2zaaA1 ILE 190 HG12 -0.08 0.04 -0.03 -0.04 1.49 1.38 2zaaA1 ILE 190 HG13 0.26 -0.04 -0.17 -0.04 1.21 1.21 2zaaA1 ILE 190 HG23 -0.38 0.00 -0.25 -0.04 0.93 0.25 2zaaA1 ILE 190 HD13 0.14 0.01 -0.18 -0.04 0.88 0.81 2zaaA1 ASN 191 H -0.49 0.63 0.19 -0.55 8.53 8.31 2zaaA1 ASN 191 HA -0.20 0.01 0.96 -0.75 4.76 4.78 2zaaA1 ASN 191 HB2 -0.46 -0.06 -0.02 -0.04 2.88 2.29 2zaaA1 ASN 191 HB3 -1.23 0.05 -0.07 -0.04 2.79 1.50 2zaaA1 ASN 191 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.91 2zaaA1 ASN 191 HD22 -0.14 0.39 -0.08 -0.04 7.74 7.87 2zaaA1 GLY 192 H -0.08 0.40 0.22 -0.55 8.43 8.43 2zaaA1 GLY 192 HA2 -0.34 0.21 0.78 -0.51 4.01 4.14 2zaaA1 GLY 192 HA3 -0.03 0.08 0.27 -0.51 4.01 3.82 2zaaA1 ILE 193 H -0.33 0.61 0.23 -0.55 8.25 8.21 2zaaA1 ILE 193 HA -0.06 0.10 0.41 -0.75 4.18 3.88 2zaaA1 ILE 193 HB 0.17 0.05 -0.31 -0.04 1.89 1.76 2zaaA1 ILE 193 HG12 -0.03 0.10 -0.19 -0.04 1.49 1.33 2zaaA1 ILE 193 HG13 0.01 0.10 -0.22 -0.04 1.21 1.06 2zaaA1 ILE 193 HG23 -0.07 -0.01 -0.39 -0.04 0.93 0.42 2zaaA1 ILE 193 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 2zaaA1 MET 194 H -0.06 0.68 0.00 -0.55 8.47 8.54 2zaaA1 MET 194 HA -0.09 0.13 0.72 -0.75 4.52 4.52 2zaaA1 MET 194 HB2 -0.05 -0.23 -0.01 -0.04 2.15 1.82 2zaaA1 MET 194 HB3 -0.05 -0.04 0.11 -0.04 2.03 2.01 2zaaA1 MET 194 HG2 -0.06 0.28 -0.18 -0.04 2.63 2.63 2zaaA1 MET 194 HG3 -0.05 -0.05 -0.07 -0.04 2.56 2.35 2zaaA1 MET 194 HE3 -0.06 -0.02 -0.01 -0.04 2.10 1.97 2zaaA1 ASP 195 H -0.05 0.22 0.17 -0.55 8.40 8.19 2zaaA1 ASP 195 HA -0.04 0.12 0.40 -0.75 4.63 4.35 2zaaA1 ASP 195 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.72 2zaaA1 ASP 195 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 2zaaA1 ASP 196 H -0.03 0.03 -0.26 -0.55 8.40 7.59 2zaaA1 ASP 196 HA -0.03 0.18 0.46 -0.75 4.63 4.48 2zaaA1 ASP 196 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 2zaaA1 ASP 196 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 2zaaA1 GLY 197 H -0.04 0.56 -0.63 -0.55 8.43 7.77 2zaaA1 GLY 197 HA2 -0.04 0.10 0.20 -0.51 4.01 3.76 2zaaA1 GLY 197 HA3 -0.04 0.07 0.56 -0.51 4.01 4.09 2zaaA1 THR 198 H -0.03 -0.07 -0.43 -0.55 8.28 7.20 2zaaA1 THR 198 HA -0.03 0.05 0.30 -0.75 4.39 3.96 2zaaA1 THR 198 HB -0.04 -0.09 0.00 -0.04 4.32 4.15 2zaaA1 THR 198 HG23 -0.03 0.07 -0.03 -0.04 1.22 1.19 2zaaA1 ASN 199 H -0.02 0.04 0.14 -0.55 8.53 8.15 2zaaA1 ASN 199 HA -0.01 0.14 0.38 -0.75 4.76 4.52 2zaaA1 ASN 199 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.91 2zaaA1 ASN 199 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.76 2zaaA1 ASN 199 HD21 0.00 0.06 -0.09 -0.04 7.03 6.96 2zaaA1 ASN 199 HD22 -0.01 -0.06 -0.14 -0.04 7.74 7.49 2zaaA1 ALA 200 H -0.02 0.35 0.16 -0.55 8.40 8.35 2zaaA1 ALA 200 HA -0.05 0.12 0.51 -0.75 4.34 4.17 2zaaA1 ALA 200 HB3 -0.08 -0.00 -0.34 -0.04 1.41 0.95 2zaaA1 PRO 201 HA 0.04 0.11 0.46 -0.51 4.44 4.54 2zaaA1 PRO 201 HB2 0.20 0.06 -0.12 -0.04 2.28 2.38 2zaaA1 PRO 201 HB3 0.07 0.04 0.06 -0.04 2.02 2.15 2zaaA1 PRO 201 HG2 -0.15 0.09 -0.17 -0.04 2.03 1.77 2zaaA1 PRO 201 HG3 -0.05 0.02 -0.18 -0.04 2.03 1.79 2zaaA1 PRO 201 HD2 -0.08 0.08 0.11 -0.04 3.68 3.75 2zaaA1 PRO 201 HD3 -0.08 0.10 0.11 -0.04 3.65 3.74 2zaaA1 PRO 202 HA -0.03 -0.08 0.85 -0.51 4.44 4.67 2zaaA1 PRO 202 HB2 0.01 0.02 -0.15 -0.04 2.28 2.12 2zaaA1 PRO 202 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2zaaA1 PRO 202 HG2 0.07 0.01 -0.01 -0.04 2.03 2.05 2zaaA1 PRO 202 HG3 0.09 0.03 0.01 -0.04 2.03 2.12 2zaaA1 PRO 202 HD2 0.07 0.10 0.21 -0.04 3.68 4.02 2zaaA1 PRO 202 HD3 0.05 0.17 0.15 -0.04 3.65 3.99 2zaaA1 LEU 203 H -0.10 0.40 0.22 -0.55 8.37 8.33 2zaaA1 LEU 203 HA -0.32 0.14 0.78 -0.75 4.35 4.20 2zaaA1 LEU 203 HB2 -0.48 0.04 -0.07 -0.04 1.64 1.09 2zaaA1 LEU 203 HB3 -0.39 -0.03 -0.00 -0.04 1.64 1.18 2zaaA1 LEU 203 HG -0.79 -0.02 -0.32 -0.04 1.64 0.47 2zaaA1 LEU 203 HD13 -1.95 -0.01 -0.02 -0.04 0.93 -1.08 2zaaA1 LEU 203 HD23 -1.49 -0.01 -0.15 -0.04 0.89 -0.80 2zaaA1 VAL 204 H -0.14 0.37 0.29 -0.55 8.24 8.22 2zaaA1 VAL 204 HA -0.12 0.52 1.10 -0.75 4.13 4.88 2zaaA1 VAL 204 HB -0.02 -0.19 0.04 -0.04 2.12 1.91 2zaaA1 VAL 204 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 2zaaA1 VAL 204 HG23 -0.19 0.00 -0.21 -0.04 0.95 0.51 2zaaA1 LYS 205 H -0.02 0.62 0.22 -0.55 8.42 8.69 2zaaA1 LYS 205 HA 0.05 0.21 0.91 -0.75 4.32 4.73 2zaaA1 LYS 205 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 2zaaA1 LYS 205 HB3 0.07 0.01 -0.03 -0.04 1.79 1.79 2zaaA1 LYS 205 HG2 0.09 0.03 -0.09 -0.04 1.46 1.46 2zaaA1 LYS 205 HG3 0.02 -0.07 -0.57 -0.04 1.46 0.80 2zaaA1 LYS 205 HD2 0.08 -0.01 -0.10 -0.04 1.69 1.61 2zaaA1 LYS 205 HD3 0.10 0.04 -0.11 -0.04 1.68 1.67 2zaaA1 LYS 205 HE2 0.03 0.08 -0.21 -0.04 2.99 2.85 2zaaA1 LYS 205 HE3 0.00 -0.04 -0.18 -0.04 2.99 2.73 2zaaA1 ALA 206 H 0.05 0.77 0.25 -0.55 8.40 8.92 2zaaA1 ALA 206 HA 0.03 0.15 0.81 -0.75 4.34 4.58 2zaaA1 ALA 206 HB3 0.00 -0.04 0.07 -0.04 1.41 1.40 2zaaA1 VAL 207 H 0.05 0.79 0.31 -0.55 8.24 8.83 2zaaA1 VAL 207 HA 0.04 0.16 0.81 -0.75 4.13 4.39 2zaaA1 VAL 207 HB 0.06 -0.06 0.20 -0.04 2.12 2.27 2zaaA1 VAL 207 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2zaaA1 VAL 207 HG23 0.03 0.03 -0.08 -0.04 0.95 0.90 2zaaA1 PHE 208 H 0.15 0.75 0.46 -0.55 8.34 9.16 2zaaA1 PHE 208 HA -0.02 0.19 1.02 -0.75 4.62 5.06 2zaaA1 PHE 208 HB2 -0.07 -0.04 0.01 -0.04 3.15 3.01 2zaaA1 PHE 208 HB3 -0.00 -0.04 0.12 -0.04 3.06 3.09 2zaaA1 PHE 208 HD2 -0.08 -0.04 -0.25 -0.04 7.28 6.87 2zaaA1 PHE 208 HE2 0.10 -0.03 -0.24 -0.04 7.38 7.18 2zaaA1 PHE 208 HZ 0.11 -0.03 -0.45 -0.04 7.32 6.91 2zaaA1 GLN 209 H -0.56 0.80 0.45 -0.55 8.47 8.61 2zaaA1 GLN 209 HA -0.07 0.00 0.69 -0.75 4.36 4.23 2zaaA1 GLN 209 HB2 -0.17 0.00 0.00 -0.04 2.15 1.94 2zaaA1 GLN 209 HB3 -0.10 0.00 0.17 -0.04 2.02 2.05 2zaaA1 GLN 209 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 2zaaA1 GLN 209 HG3 -0.07 -0.10 -0.40 -0.04 2.39 1.79 2zaaA1 GLN 209 HE21 -0.06 -0.04 -0.06 -0.04 6.97 6.77 2zaaA1 GLN 209 HE22 -0.08 0.03 -0.05 -0.04 7.69 7.55 2zaaA1 ASP 210 H -0.05 0.26 0.16 -0.55 8.40 8.22 2zaaA1 ASP 210 HA -0.04 -0.03 0.53 -0.75 4.63 4.34 2zaaA1 ASP 210 HB2 0.08 0.03 0.19 -0.04 2.71 2.97 2zaaA1 ASP 210 HB3 0.00 0.06 0.22 -0.04 2.70 2.94 2zaaA1 GLY 211 H -0.16 0.48 0.38 -0.55 8.43 8.58 2zaaA1 GLY 211 HA2 -0.03 -0.09 0.04 -0.51 4.01 3.42 2zaaA1 GLY 211 HA3 -0.06 0.14 0.65 -0.51 4.01 4.23 2zaaA1 GLN 212 H -0.35 0.60 -0.06 -0.55 8.47 8.12 2zaaA1 GLN 212 HA -0.04 0.16 0.86 -0.75 4.36 4.59 2zaaA1 GLN 212 HB2 -0.08 0.05 -0.22 -0.04 2.15 1.86 2zaaA1 GLN 212 HB3 -0.12 -0.03 -0.15 -0.04 2.02 1.67 2zaaA1 GLN 212 HG2 0.04 -0.02 -0.54 -0.04 2.40 1.84 2zaaA1 GLN 212 HG3 0.05 -0.03 -0.20 -0.04 2.39 2.18 2zaaA1 GLN 212 HE21 -0.02 0.01 -0.11 -0.04 6.97 6.81 2zaaA1 GLN 212 HE22 0.11 -0.01 -0.18 -0.04 7.69 7.57 2zaaA1 LEU 213 H 0.05 0.66 0.34 -0.55 8.37 8.87 2zaaA1 LEU 213 HA -0.03 0.32 0.97 -0.75 4.35 4.85 2zaaA1 LEU 213 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.61 2zaaA1 LEU 213 HB3 0.07 -0.00 0.17 -0.04 1.64 1.84 2zaaA1 LEU 213 HG -0.18 -0.02 -0.10 -0.04 1.64 1.30 2zaaA1 LEU 213 HD13 0.03 0.00 -0.34 -0.04 0.93 0.58 2zaaA1 LEU 213 HD23 -0.00 0.02 -0.32 -0.04 0.89 0.55 2zaaA1 ASP 214 H 0.08 0.73 0.24 -0.55 8.40 8.90 2zaaA1 ASP 214 HA 0.13 0.24 0.84 -0.75 4.63 5.09 2zaaA1 ASP 214 HB2 0.28 -0.00 -0.07 -0.04 2.71 2.88 2zaaA1 ASP 214 HB3 0.13 0.01 0.18 -0.04 2.70 2.98 2zaaA1 MET 215 H 0.19 0.70 0.19 -0.55 8.47 9.00 2zaaA1 MET 215 HA 0.05 0.10 0.78 -0.75 4.52 4.70 2zaaA1 MET 215 HB2 0.34 0.07 0.18 -0.04 2.15 2.69 2zaaA1 MET 215 HB3 0.10 -0.01 -0.03 -0.04 2.03 2.06 2zaaA1 MET 215 HG2 0.07 -0.05 -0.16 -0.04 2.63 2.45 2zaaA1 MET 215 HG3 0.03 0.01 -0.14 -0.04 2.56 2.42 2zaaA1 MET 215 HE3 -0.07 -0.00 -0.09 -0.04 2.10 1.90 2zaaA1 GLN 216 H -0.01 0.74 0.31 -0.55 8.47 8.96 2zaaA1 GLN 216 HA -0.16 0.25 0.61 -0.75 4.36 4.30 2zaaA1 GLN 216 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.17 2zaaA1 GLN 216 HB3 -0.14 -0.02 -0.11 -0.04 2.02 1.70 2zaaA1 GLN 216 HG2 -0.09 -0.05 -0.17 -0.04 2.40 2.05 2zaaA1 GLN 216 HG3 0.02 0.09 -0.12 -0.04 2.39 2.34 2zaaA1 GLN 216 HE21 0.13 0.01 -0.06 -0.04 6.97 7.00 2zaaA1 GLN 216 HE22 0.23 -0.04 -0.07 -0.04 7.69 7.77 2zaaA1 VAL 217 H -0.16 0.61 0.28 -0.55 8.24 8.42 2zaaA1 VAL 217 HA -0.17 0.39 1.11 -0.75 4.13 4.70 2zaaA1 VAL 217 HB -0.11 -0.07 0.13 -0.04 2.12 2.02 2zaaA1 VAL 217 HG13 -0.26 0.04 -0.06 -0.04 0.97 0.65 2zaaA1 VAL 217 HG23 -0.09 0.01 -0.21 -0.04 0.95 0.62 2zaaA1 LYS 218 H -0.16 0.63 0.19 -0.55 8.42 8.52 2zaaA1 LYS 218 HA 0.04 -0.02 0.36 -0.75 4.32 3.94 2zaaA1 LYS 218 HB2 0.09 0.11 0.04 -0.04 1.87 2.07 2zaaA1 LYS 218 HB3 0.18 -0.04 0.06 -0.04 1.79 1.95 2zaaA1 LYS 218 HG2 0.54 0.07 -0.21 -0.04 1.46 1.82 2zaaA1 LYS 218 HG3 0.24 -0.22 -0.04 -0.04 1.46 1.40 2zaaA1 LYS 218 HD2 0.15 0.15 -0.03 -0.04 1.69 1.91 2zaaA1 LYS 218 HD3 0.13 0.00 -0.05 -0.04 1.68 1.72 2zaaA1 LYS 218 HE2 0.07 0.10 -0.25 -0.04 2.99 2.86 2zaaA1 LYS 218 HE3 0.06 -0.12 -0.20 -0.04 2.99 2.69 2zaaA1 GLN 219 H 0.14 0.31 0.23 -0.55 8.47 8.61 2zaaA1 GLN 219 HA 0.21 0.12 0.65 -0.75 4.36 4.59 2zaaA1 GLN 219 HB2 0.09 0.04 0.18 -0.04 2.15 2.42 2zaaA1 GLN 219 HB3 0.11 -0.04 0.01 -0.04 2.02 2.06 2zaaA1 GLN 219 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.37 2zaaA1 GLN 219 HG3 0.03 0.03 0.03 -0.04 2.39 2.44 2zaaA1 GLN 219 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 2zaaA1 GLN 219 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 2zaaA1 ASN 220 H 0.19 0.20 0.04 -0.55 8.53 8.41 2zaaA1 ASN 220 HA -0.02 0.14 0.85 -0.75 4.76 4.99 2zaaA1 ASN 220 HB2 -0.01 0.35 0.08 -0.04 2.88 3.26 2zaaA1 ASN 220 HB3 -0.09 -0.15 -0.03 -0.04 2.79 2.48 2zaaA1 ASN 220 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.87 2zaaA1 ASN 220 HD22 0.00 0.09 -0.48 -0.04 7.74 7.32 2zaaA1 SER 221 H -0.80 0.17 0.10 -0.55 8.46 7.38 2zaaA1 SER 221 HA -2.35 0.17 0.28 -0.75 4.49 1.84 2zaaA1 SER 221 HB2 -0.97 0.11 -0.18 -0.04 3.95 2.87 2zaaA1 SER 221 HB3 -2.12 0.01 -0.10 -0.04 3.93 1.68 2zaaA1 ASP 222 H -0.32 -0.01 -0.35 -0.55 8.40 7.17 2zaaA1 ASP 222 HA -0.21 0.22 0.64 -0.75 4.63 4.52 2zaaA1 ASP 222 HB2 -0.12 0.06 0.11 -0.04 2.71 2.72 2zaaA1 ASP 222 HB3 -0.17 -0.04 0.02 -0.04 2.70 2.47 2zaaA1 GLY 223 H -0.17 0.44 -0.39 -0.55 8.43 7.76 2zaaA1 GLY 223 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 2zaaA1 GLY 223 HA3 -0.04 0.10 0.30 -0.51 4.01 3.87 2zaaA1 THR 224 H -0.06 -0.06 -0.49 -0.55 8.28 7.13 2zaaA1 THR 224 HA -0.01 0.14 0.52 -0.75 4.39 4.29 2zaaA1 THR 224 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 2zaaA1 THR 224 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.12 2zaaA1 GLY 225 H 0.01 0.08 0.13 -0.55 8.43 8.10 2zaaA1 GLY 225 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 2zaaA1 GLY 225 HA3 0.02 0.02 0.39 -0.51 4.01 3.93 2zaaA1 SER 226 H 0.03 0.11 0.19 -0.55 8.46 8.25 2zaaA1 SER 226 HA 0.03 0.27 0.88 -0.75 4.49 4.92 2zaaA1 SER 226 HB2 0.07 -0.04 0.13 -0.04 3.95 4.06 2zaaA1 SER 226 HB3 0.05 0.01 -0.14 -0.04 3.93 3.81 2zaaA1 ASP 227 H -0.04 0.14 0.12 -0.55 8.40 8.08 2zaaA1 ASP 227 HA -0.06 0.16 0.79 -0.75 4.63 4.76 2zaaA1 ASP 227 HB2 -0.38 -0.04 -0.11 -0.04 2.71 2.14 2zaaA1 ASP 227 HB3 -0.21 0.02 -0.24 -0.04 2.70 2.23 2zaaA1 VAL 228 H -0.12 0.83 0.30 -0.55 8.24 8.70 2zaaA1 VAL 228 HA -0.09 0.09 0.87 -0.75 4.13 4.25 2zaaA1 VAL 228 HB -0.09 0.01 0.19 -0.04 2.12 2.18 2zaaA1 VAL 228 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.76 2zaaA1 VAL 228 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.90 2zaaA1 HIS 229 H -0.05 0.15 0.12 -0.55 8.41 8.09 2zaaA1 HIS 229 HA -0.24 0.10 0.58 -0.75 4.63 4.32 2zaaA1 HIS 229 HB2 -0.35 0.00 0.05 -0.04 3.26 2.93 2zaaA1 HIS 229 HB3 -0.99 -0.02 -0.08 -0.04 3.20 2.06 2zaaA1 HIS 229 HD2 -0.02 0.03 0.05 -0.04 6.97 6.98 2zaaA1 HIS 229 HE1 0.03 0.01 -0.08 -0.04 7.75 7.66 2zaaA1 ASN 230 H -0.27 0.17 -0.05 -0.55 8.53 7.83 2zaaA1 ASN 230 HA -0.28 0.13 0.78 -0.75 4.76 4.63 2zaaA1 ASN 230 HB2 0.03 0.04 0.24 -0.04 2.88 3.15 2zaaA1 ASN 230 HB3 -0.12 -0.00 0.05 -0.04 2.79 2.68 2zaaA1 ASN 230 HD21 -0.07 -0.09 -0.24 -0.04 7.03 6.59 2zaaA1 ASN 230 HD22 -0.07 0.63 0.04 -0.04 7.74 8.30 2zaaA1 TYR 231 H -0.27 0.18 0.08 -0.55 8.29 7.72 2zaaA1 TYR 231 HA -0.06 0.22 0.78 -0.75 4.56 4.74 2zaaA1 TYR 231 HB2 -0.13 0.00 0.07 -0.04 3.06 2.96 2zaaA1 TYR 231 HB3 -0.08 0.01 -0.08 -0.04 2.98 2.80 2zaaA1 TYR 231 HD2 -0.04 0.04 -0.09 -0.04 7.15 7.02 2zaaA1 TYR 231 HE2 -0.06 0.02 -0.08 -0.04 6.85 6.70 2zaaA1 PHE 232 H 0.24 0.64 0.30 -0.55 8.34 8.97 2zaaA1 PHE 232 HA 0.05 0.14 0.89 -0.75 4.62 4.94 2zaaA1 PHE 232 HB2 0.01 -0.07 0.26 -0.04 3.15 3.31 2zaaA1 PHE 232 HB3 0.03 0.03 0.09 -0.04 3.06 3.17 2zaaA1 PHE 232 HD2 0.02 0.08 -0.00 -0.04 7.28 7.34 2zaaA1 PHE 232 HE2 0.01 0.05 -0.05 -0.04 7.38 7.35 2zaaA1 PHE 232 HZ 0.01 0.09 -0.09 -0.04 7.32 7.30 2zaaA1 THR 233 H 0.08 0.17 0.13 -0.55 8.28 8.11 2zaaA1 THR 233 HA 0.03 0.22 0.97 -0.75 4.39 4.85 2zaaA1 THR 233 HB -0.02 0.04 0.20 -0.04 4.32 4.50 2zaaA1 THR 233 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.04 2zaaA1 GLY 234 H 0.00 0.50 0.29 -0.55 8.43 8.68 2zaaA1 GLY 234 HA2 0.02 -0.00 0.36 -0.51 4.01 3.88 2zaaA1 GLY 234 HA3 0.04 0.14 0.64 -0.51 4.01 4.32 2zaaA1 ILE 235 H 0.04 0.17 -0.41 -0.55 8.25 7.50 2zaaA1 ILE 235 HA 0.13 0.15 0.65 -0.75 4.18 4.36 2zaaA1 ILE 235 HB 0.06 -0.06 -0.02 -0.04 1.89 1.82 2zaaA1 ILE 235 HG12 0.13 0.05 -0.16 -0.04 1.49 1.48 2zaaA1 ILE 235 HG13 0.10 0.05 -0.35 -0.04 1.21 0.97 2zaaA1 ILE 235 HG23 0.37 0.01 -0.20 -0.04 0.93 1.07 2zaaA1 ILE 235 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 2zaaA1 LYS 236 H 0.14 0.22 0.15 -0.55 8.42 8.38 2zaaA1 LYS 236 HA 0.10 -0.05 0.36 -0.75 4.32 3.97 2zaaA1 LYS 236 HB2 0.10 0.02 0.04 -0.04 1.87 1.99 2zaaA1 LYS 236 HB3 0.09 0.08 0.07 -0.04 1.79 1.99 2zaaA1 LYS 236 HG2 0.05 -0.05 -0.09 -0.04 1.46 1.33 2zaaA1 LYS 236 HG3 0.06 0.14 -0.02 -0.04 1.46 1.60 2zaaA1 LYS 236 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2zaaA1 LYS 236 HD3 0.04 -0.01 0.00 -0.04 1.68 1.66 2zaaA1 LYS 236 HE2 0.04 0.04 0.04 -0.04 2.99 3.07 2zaaA1 LYS 236 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2zaaA1 LEU 237 H 0.20 0.04 0.19 -0.55 8.37 8.25 2zaaA1 LEU 237 HA 0.36 0.06 0.61 -0.75 4.35 4.64 2zaaA1 LEU 237 HB2 0.22 -0.08 0.15 -0.04 1.64 1.88 2zaaA1 LEU 237 HB3 0.13 0.00 0.11 -0.04 1.64 1.84 2zaaA1 LEU 237 HG 0.10 0.16 -0.12 -0.04 1.64 1.74 2zaaA1 LEU 237 HD13 0.17 -0.04 -0.32 -0.04 0.93 0.71 2zaaA1 LEU 237 HD23 0.09 0.00 -0.02 -0.04 0.89 0.93 2zaaA1 GLY 238 H 0.07 0.49 0.33 -0.55 8.43 8.78 2zaaA1 GLY 238 HA2 0.04 -0.03 0.28 -0.51 4.01 3.78 2zaaA1 GLY 238 HA3 0.06 0.09 0.48 -0.51 4.01 4.13 2zaaA1 ASP 239 H 0.15 0.49 -0.33 -0.55 8.40 8.16 2zaaA1 ASP 239 HA 0.05 0.05 0.62 -0.75 4.63 4.59 2zaaA1 ASP 239 HB2 0.22 0.07 0.08 -0.04 2.71 3.03 2zaaA1 ASP 239 HB3 0.13 0.12 -0.06 -0.04 2.70 2.85 2zaaA1 LEU 240 H -0.02 0.10 0.18 -0.55 8.37 8.09 2zaaA1 LEU 240 HA -0.19 0.23 0.70 -0.75 4.35 4.34 2zaaA1 LEU 240 HB2 -0.15 0.01 0.11 -0.04 1.64 1.57 2zaaA1 LEU 240 HB3 -0.07 -0.03 0.15 -0.04 1.64 1.65 2zaaA1 LEU 240 HG -0.08 -0.02 -0.19 -0.04 1.64 1.31 2zaaA1 LEU 240 HD13 -0.26 0.04 -0.02 -0.04 0.93 0.64 2zaaA1 LEU 240 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.65 2zaaA1 TYR 241 H -0.47 0.71 0.44 -0.55 8.29 8.42 2zaaA1 TYR 241 HA 0.03 0.15 0.85 -0.75 4.56 4.83 2zaaA1 TYR 241 HB2 0.02 -0.01 -0.06 -0.04 3.06 2.98 2zaaA1 TYR 241 HB3 0.07 0.05 -0.04 -0.04 2.98 3.02 2zaaA1 TYR 241 HD2 0.08 0.02 -0.20 -0.04 7.15 7.02 2zaaA1 TYR 241 HE2 -0.13 -0.06 -0.11 -0.04 6.85 6.51 2zaaA1 ASN 242 H 0.12 0.16 0.22 -0.55 8.53 8.48 2zaaA1 ASN 242 HA 0.09 0.27 1.08 -0.75 4.76 5.45 2zaaA1 ASN 242 HB2 0.04 -0.14 0.20 -0.04 2.88 2.93 2zaaA1 ASN 242 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 2zaaA1 ASN 242 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 2zaaA1 ASN 242 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2zaaA1 MET 243 H 0.07 0.81 0.42 -0.55 8.47 9.22 2zaaA1 MET 243 HA -0.05 0.32 1.10 -0.75 4.52 5.14 2zaaA1 MET 243 HB2 0.01 -0.04 -0.18 -0.04 2.15 1.91 2zaaA1 MET 243 HB3 0.06 -0.02 0.01 -0.04 2.03 2.04 2zaaA1 MET 243 HG2 -0.02 -0.02 -0.31 -0.04 2.63 2.24 2zaaA1 MET 243 HG3 -0.10 0.10 0.01 -0.04 2.56 2.53 2zaaA1 MET 243 HE3 -0.13 -0.01 -0.15 -0.04 2.10 1.77 2zaaA1 GLU 244 H -0.04 0.61 0.37 -0.55 8.60 8.99 2zaaA1 GLU 244 HA -0.02 0.31 0.83 -0.75 4.29 4.65 2zaaA1 GLU 244 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 2zaaA1 GLU 244 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.93 2zaaA1 GLU 244 HG2 0.01 -0.02 -0.27 -0.04 2.34 2.03 2zaaA1 GLU 244 HG3 -0.03 0.12 -0.05 -0.04 2.34 2.33 2zaaA1 ILE 245 H -0.02 0.68 0.32 -0.55 8.25 8.68 2zaaA1 ILE 245 HA 0.10 0.24 0.89 -0.75 4.18 4.66 2zaaA1 ILE 245 HB 0.19 -0.04 0.14 -0.04 1.89 2.14 2zaaA1 ILE 245 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 2zaaA1 ILE 245 HG13 0.04 -0.06 -0.31 -0.04 1.21 0.85 2zaaA1 ILE 245 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.93 2zaaA1 ILE 245 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 2zaaA1 ARG 246 H 0.18 0.68 0.30 -0.55 8.46 9.07 2zaaA1 ARG 246 HA 0.19 0.37 1.24 -0.75 4.34 5.38 2zaaA1 ARG 246 HB2 0.04 -0.04 -0.10 -0.04 1.90 1.76 2zaaA1 ARG 246 HB3 0.14 -0.00 0.07 -0.04 1.80 1.97 2zaaA1 ARG 246 HG2 0.13 -0.05 -0.43 -0.04 1.67 1.28 2zaaA1 ARG 246 HG3 0.02 0.04 -0.16 -0.04 1.67 1.53 2zaaA1 ARG 246 HD2 -0.11 -0.03 -0.16 -0.04 3.22 2.88 2zaaA1 ARG 246 HD3 -0.08 -0.01 -0.14 -0.04 3.22 2.95 2zaaA1 VAL 247 H 0.19 0.65 0.37 -0.55 8.24 8.90 2zaaA1 VAL 247 HA 0.31 0.33 1.01 -0.75 4.13 5.02 2zaaA1 VAL 247 HB 0.34 0.01 0.12 -0.04 2.12 2.54 2zaaA1 VAL 247 HG13 0.44 -0.00 -0.22 -0.04 0.97 1.15 2zaaA1 VAL 247 HG23 0.19 -0.01 -0.16 -0.04 0.95 0.92 2zaaA1 THR 248 H 0.34 0.63 0.19 -0.55 8.28 8.88 2zaaA1 THR 248 HA 0.07 0.44 0.96 -0.75 4.39 5.11 2zaaA1 THR 248 HB 0.22 -0.01 0.09 -0.04 4.32 4.58 2zaaA1 THR 248 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 2zaaA1 ASP 249 H 0.07 0.57 0.22 -0.55 8.40 8.72 2zaaA1 ASP 249 HA -0.01 0.05 0.44 -0.75 4.63 4.35 2zaaA1 ASP 249 HB2 0.09 0.08 -0.27 -0.04 2.71 2.57 2zaaA1 ASP 249 HB3 0.14 0.00 0.18 -0.04 2.70 2.98 2zaaA1 GLY 250 H 0.26 0.26 -0.17 -0.55 8.43 8.24 2zaaA1 GLY 250 HA2 -0.38 0.02 0.26 -0.51 4.01 3.41 2zaaA1 GLY 250 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 2zaaA1 VAL 251 H 0.04 0.50 -0.37 -0.55 8.24 7.85 2zaaA1 VAL 251 HA -0.21 0.03 0.97 -0.75 4.13 4.17 2zaaA1 VAL 251 HB 0.03 0.10 0.09 -0.04 2.12 2.30 2zaaA1 VAL 251 HG13 -0.55 -0.01 -0.27 -0.04 0.97 0.09 2zaaA1 VAL 251 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 2zaaA1 ALA 252 H 0.08 0.64 0.33 -0.55 8.40 8.90 2zaaA1 ALA 252 HA 0.16 0.32 1.10 -0.75 4.34 5.15 2zaaA1 ALA 252 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2zaaA1 TYR 253 H 0.28 0.84 0.39 -0.55 8.29 9.25 2zaaA1 TYR 253 HA 0.06 0.32 1.07 -0.75 4.56 5.26 2zaaA1 TYR 253 HB2 0.05 -0.08 0.12 -0.04 3.06 3.11 2zaaA1 TYR 253 HB3 0.04 0.01 -0.05 -0.04 2.98 2.95 2zaaA1 TYR 253 HD2 0.05 0.07 -0.14 -0.04 7.15 7.09 2zaaA1 TYR 253 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 2zaaA1 VAL 254 H 0.14 0.70 0.31 -0.55 8.24 8.84 2zaaA1 VAL 254 HA 0.08 0.24 1.05 -0.75 4.13 4.74 2zaaA1 VAL 254 HB 0.09 -0.00 -0.00 -0.04 2.12 2.17 2zaaA1 VAL 254 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.72 2zaaA1 VAL 254 HG23 0.15 0.03 -0.02 -0.04 0.95 1.07 2zaaA1 THR 255 H -0.02 0.70 0.40 -0.55 8.28 8.81 2zaaA1 THR 255 HA 0.02 0.48 1.10 -0.75 4.39 5.24 2zaaA1 THR 255 HB -0.01 -0.11 0.07 -0.04 4.32 4.23 2zaaA1 THR 255 HG23 0.01 -0.03 -0.47 -0.04 1.22 0.69 2zaaA1 MET 256 H -0.34 0.60 0.26 -0.55 8.47 8.44 2zaaA1 MET 256 HA -0.22 0.29 1.02 -0.75 4.52 4.85 2zaaA1 MET 256 HB2 -0.83 0.02 0.15 -0.04 2.15 1.45 2zaaA1 MET 256 HB3 -0.26 0.01 0.05 -0.04 2.03 1.78 2zaaA1 MET 256 HG2 -1.37 -0.04 -0.28 -0.04 2.63 0.91 2zaaA1 MET 256 HG3 -0.81 -0.00 -0.04 -0.04 2.56 1.67 2zaaA1 MET 256 HE3 -0.22 0.00 -0.08 -0.04 2.10 1.76 2zaaA1 ASN 257 H -0.02 0.74 0.27 -0.55 8.53 8.98 2zaaA1 ASN 257 HA 0.02 -0.01 0.39 -0.75 4.76 4.41 2zaaA1 ASN 257 HB2 0.05 0.13 -0.07 -0.04 2.88 2.95 2zaaA1 ASN 257 HB3 0.05 0.03 0.21 -0.04 2.79 3.03 2zaaA1 ASN 257 HD21 0.12 0.03 0.03 -0.04 7.03 7.16 2zaaA1 ASN 257 HD22 0.08 0.06 -0.06 -0.04 7.74 7.78 2zaaA1 GLY 258 H 0.01 0.05 -0.33 -0.55 8.43 7.61 2zaaA1 GLY 258 HA2 0.02 -0.03 0.18 -0.51 4.01 3.67 2zaaA1 GLY 258 HA3 0.03 0.11 0.27 -0.51 4.01 3.90 2zaaA1 ASP 259 H 0.07 0.48 -0.50 -0.55 8.40 7.90 2zaaA1 ASP 259 HA 0.12 0.10 0.77 -0.75 4.63 4.86 2zaaA1 ASP 259 HB2 0.16 0.04 0.07 -0.04 2.71 2.95 2zaaA1 ASP 259 HB3 0.32 0.09 0.24 -0.04 2.70 3.31 2zaaA1 THR 260 H 0.11 0.22 0.12 -0.55 8.28 8.19 2zaaA1 THR 260 HA 0.17 0.24 0.85 -0.75 4.39 4.89 2zaaA1 THR 260 HB 0.10 -0.00 0.03 -0.04 4.32 4.41 2zaaA1 THR 260 HG23 0.19 -0.02 -0.29 -0.04 1.22 1.06 2zaaA1 ARG 261 H 0.21 0.72 0.39 -0.55 8.46 9.23 2zaaA1 ARG 261 HA 0.07 0.15 0.91 -0.75 4.34 4.72 2zaaA1 ARG 261 HB2 0.10 -0.02 0.04 -0.04 1.90 1.98 2zaaA1 ARG 261 HB3 0.01 0.01 0.11 -0.04 1.80 1.88 2zaaA1 ARG 261 HG2 0.25 0.05 -0.15 -0.04 1.67 1.78 2zaaA1 ARG 261 HG3 -0.15 -0.04 -0.04 -0.04 1.67 1.40 2zaaA1 ARG 261 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.10 2zaaA1 ARG 261 HD3 0.03 0.12 -0.18 -0.04 3.22 3.15 2zaaA1 SER 262 H 0.01 0.21 0.21 -0.55 8.46 8.34 2zaaA1 SER 262 HA -0.14 0.38 1.27 -0.75 4.49 5.25 2zaaA1 SER 262 HB2 -0.50 0.00 -0.04 -0.04 3.95 3.38 2zaaA1 SER 262 HB3 0.00 -0.02 -0.19 -0.04 3.93 3.68 2zaaA1 VAL 263 H -0.18 0.75 0.32 -0.55 8.24 8.58 2zaaA1 VAL 263 HA -0.06 0.14 0.84 -0.75 4.13 4.30 2zaaA1 VAL 263 HB -0.05 -0.03 0.12 -0.04 2.12 2.12 2zaaA1 VAL 263 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2zaaA1 VAL 263 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.65 2zaaA1 ASP 264 H -0.05 0.22 0.08 -0.55 8.40 8.10 2zaaA1 ASP 264 HA -0.15 0.09 0.78 -0.75 4.63 4.60 2zaaA1 ASP 264 HB2 -0.07 0.04 0.12 -0.04 2.71 2.77 2zaaA1 ASP 264 HB3 -0.05 0.03 0.24 -0.04 2.70 2.88 2zaaA1 PHE 265 H -0.13 0.31 0.32 -0.55 8.34 8.29 2zaaA1 PHE 265 HA -0.10 0.10 0.40 -0.75 4.62 4.27 2zaaA1 PHE 265 HB2 -0.79 0.09 0.06 -0.04 3.15 2.47 2zaaA1 PHE 265 HB3 -0.38 0.03 0.03 -0.04 3.06 2.70 2zaaA1 PHE 265 HD2 -0.62 0.01 -0.04 -0.04 7.28 6.60 2zaaA1 PHE 265 HE2 -0.15 0.01 -0.31 -0.04 7.38 6.89 2zaaA1 PHE 265 HZ -0.17 -0.00 -0.14 -0.04 7.32 6.97 2zaaA1 VAL 266 H -0.84 0.57 0.17 -0.55 8.24 7.59 2zaaA1 VAL 266 HA -0.03 0.18 0.42 -0.75 4.13 3.95 2zaaA1 VAL 266 HB -0.42 0.09 0.12 -0.04 2.12 1.86 2zaaA1 VAL 266 HG13 -0.66 -0.01 -0.11 -0.04 0.97 0.15 2zaaA1 VAL 266 HG23 -0.54 -0.02 -0.01 -0.04 0.95 0.33 2zaaA1 GLY 267 H -0.16 0.07 -0.36 -0.55 8.43 7.43 2zaaA1 GLY 267 HA2 -0.07 0.04 0.35 -0.51 4.01 3.82 2zaaA1 GLY 267 HA3 -0.06 0.01 0.23 -0.51 4.01 3.68 2zaaA1 LYS 268 H 0.01 0.30 -0.25 -0.55 8.42 7.93 2zaaA1 LYS 268 HA 0.03 0.02 0.54 -0.75 4.32 4.16 2zaaA1 LYS 268 HB2 0.05 -0.04 0.13 -0.04 1.87 1.97 2zaaA1 LYS 268 HB3 0.14 0.16 0.23 -0.04 1.79 2.27 2zaaA1 LYS 268 HG2 0.11 -0.06 0.04 -0.04 1.46 1.51 2zaaA1 LYS 268 HG3 0.12 0.03 -0.17 -0.04 1.46 1.40 2zaaA1 LYS 268 HD2 0.04 0.01 0.13 -0.04 1.69 1.82 2zaaA1 LYS 268 HD3 0.04 -0.02 0.05 -0.04 1.68 1.70 2zaaA1 LYS 268 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 2zaaA1 LYS 268 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2zaaA1 ASP 269 H 0.17 0.51 -0.12 -0.55 8.40 8.41 2zaaA1 ASP 269 HA 0.02 0.08 0.82 -0.75 4.63 4.79 2zaaA1 ASP 269 HB2 0.09 0.15 -0.04 -0.04 2.71 2.87 2zaaA1 ASP 269 HB3 0.28 0.11 0.25 -0.04 2.70 3.29 2zaaA1 ALA 270 H -0.04 0.21 0.12 -0.55 8.40 8.14 2zaaA1 ALA 270 HA -0.14 0.17 0.54 -0.75 4.34 4.16 2zaaA1 ALA 270 HB3 -0.10 0.02 0.11 -0.04 1.41 1.40 2zaaA1 GLY 271 H -0.11 0.07 -0.29 -0.55 8.43 7.56 2zaaA1 GLY 271 HA2 -0.12 0.09 0.44 -0.51 4.01 3.90 2zaaA1 GLY 271 HA3 -0.22 0.02 0.24 -0.51 4.01 3.54 2zaaA1 TRP 272 H 0.02 0.47 -0.25 -0.55 7.97 7.66 2zaaA1 TRP 272 HA 0.10 0.07 0.49 -0.75 4.62 4.52 2zaaA1 TRP 272 HB2 0.08 0.09 0.00 -0.04 3.23 3.36 2zaaA1 TRP 272 HB3 0.45 -0.03 -0.02 -0.04 3.23 3.58 2zaaA1 TRP 272 HD1 0.10 0.34 0.07 -0.04 7.22 7.69 2zaaA1 TRP 272 HE1 0.07 0.40 -0.22 -0.04 10.20 10.41 2zaaA1 TRP 272 HE3 0.27 -0.01 -0.04 -0.04 7.59 7.76 2zaaA1 TRP 272 HZ2 -0.02 -0.08 -0.80 -0.04 7.44 6.50 2zaaA1 TRP 272 HZ3 0.03 0.05 -0.18 -0.04 7.13 6.99 2zaaA1 TRP 272 HH2 -0.04 0.14 -0.28 -0.04 7.19 6.97 2zaaA1 LYS 273 H -0.09 0.54 -0.32 -0.55 8.42 8.00 2zaaA1 LYS 273 HA -0.28 -0.02 0.44 -0.75 4.32 3.70 2zaaA1 LYS 273 HB2 -0.19 0.13 0.12 -0.04 1.87 1.89 2zaaA1 LYS 273 HB3 -0.14 -0.06 0.09 -0.04 1.79 1.64 2zaaA1 LYS 273 HG2 -2.28 -0.09 0.03 -0.04 1.46 -0.92 2zaaA1 LYS 273 HG3 -0.66 0.05 0.14 -0.04 1.46 0.95 2zaaA1 LYS 273 HD2 -0.27 0.02 0.05 -0.04 1.69 1.45 2zaaA1 LYS 273 HD3 -0.28 -0.04 0.02 -0.04 1.68 1.34 2zaaA1 LYS 273 HE2 -1.38 -0.03 -0.02 -0.04 2.99 1.51 2zaaA1 LYS 273 HE3 -0.53 0.03 0.02 -0.04 2.99 2.47 2zaaA1 ASN 274 H 0.00 0.39 -0.41 -0.55 8.53 7.97 2zaaA1 ASN 274 HA 0.05 0.06 0.51 -0.75 4.76 4.63 2zaaA1 ASN 274 HB2 -0.06 0.19 0.10 -0.04 2.88 3.06 2zaaA1 ASN 274 HB3 -0.03 -0.07 0.10 -0.04 2.79 2.75 2zaaA1 ASN 274 HD21 -0.05 -0.04 -0.01 -0.04 7.03 6.89 2zaaA1 ASN 274 HD22 -0.08 0.00 0.06 -0.04 7.74 7.68 2zaaA1 LEU 275 H 0.08 0.32 -0.29 -0.55 8.37 7.94 2zaaA1 LEU 275 HA -0.13 0.09 0.85 -0.75 4.35 4.41 2zaaA1 LEU 275 HB2 0.01 0.03 0.07 -0.04 1.64 1.70 2zaaA1 LEU 275 HB3 -0.34 0.08 0.08 -0.04 1.64 1.42 2zaaA1 LEU 275 HG -0.12 -0.02 -0.09 -0.04 1.64 1.37 2zaaA1 LEU 275 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.79 2zaaA1 LEU 275 HD23 -0.13 0.00 -0.18 -0.04 0.89 0.54 2zaaA1 LYS 276 H -0.30 0.66 0.31 -0.55 8.42 8.54 2zaaA1 LYS 276 HA -0.31 0.00 0.87 -0.75 4.32 4.12 2zaaA1 LYS 276 HB2 -0.19 0.00 -0.11 -0.04 1.87 1.53 2zaaA1 LYS 276 HB3 -0.20 0.00 -0.04 -0.04 1.79 1.51 2zaaA1 LYS 276 HG2 -0.08 0.00 -0.28 -0.04 1.46 1.06 2zaaA1 LYS 276 HG3 -0.06 0.00 -0.13 -0.04 1.46 1.23 2zaaA1 LYS 276 HD2 -0.01 0.05 -0.34 -0.04 1.69 1.35 2zaaA1 LYS 276 HD3 0.03 0.00 -0.19 -0.04 1.68 1.48 2zaaA1 LYS 276 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 2zaaA1 LYS 276 HE3 0.03 0.00 -0.08 -0.04 2.99 2.89 2zaaA1 TYR 277 H -0.56 0.45 0.28 -0.55 8.29 7.91 2zaaA1 TYR 277 HA -0.63 0.38 0.98 -0.75 4.56 4.53 2zaaA1 TYR 277 HB2 -2.55 -0.05 -0.19 -0.04 3.06 0.23 2zaaA1 TYR 277 HB3 -1.37 -0.04 -0.13 -0.04 2.98 1.41 2zaaA1 TYR 277 HD2 -0.32 0.03 -0.31 -0.04 7.15 6.51 2zaaA1 TYR 277 HE2 0.15 -0.02 -0.13 -0.04 6.85 6.80 2zaaA1 TYR 278 H -0.82 0.56 0.29 -0.55 8.29 7.77 2zaaA1 TYR 278 HA -0.29 0.03 0.55 -0.75 4.56 4.10 2zaaA1 TYR 278 HB2 0.03 0.04 0.19 -0.04 3.06 3.27 2zaaA1 TYR 278 HB3 -0.16 0.07 0.04 -0.04 2.98 2.89 2zaaA1 TYR 278 HD2 -0.06 0.06 -0.28 -0.04 7.15 6.84 2zaaA1 TYR 278 HE2 -0.06 0.01 -0.19 -0.04 6.85 6.57 2zaaA1 PHE 279 H 0.57 0.10 0.17 -0.55 8.34 8.63 2zaaA1 PHE 279 HA 0.27 0.25 0.91 -0.75 4.62 5.30 2zaaA1 PHE 279 HB2 0.32 -0.06 0.13 -0.04 3.15 3.50 2zaaA1 PHE 279 HB3 0.47 0.07 0.06 -0.04 3.06 3.62 2zaaA1 PHE 279 HD2 0.26 0.09 0.05 -0.04 7.28 7.63 2zaaA1 PHE 279 HE2 -0.12 -0.02 -0.16 -0.04 7.38 7.04 2zaaA1 PHE 279 HZ -0.07 0.15 -0.35 -0.04 7.32 7.01 2zaaA1 LYS 280 H 0.40 0.58 0.37 -0.55 8.42 9.22 2zaaA1 LYS 280 HA 0.49 0.24 0.58 -0.75 4.32 4.88 2zaaA1 LYS 280 HB2 0.12 -0.14 -0.08 -0.04 1.87 1.72 2zaaA1 LYS 280 HB3 0.11 0.13 0.01 -0.04 1.79 2.00 2zaaA1 LYS 280 HG2 0.43 0.10 -0.12 -0.04 1.46 1.84 2zaaA1 LYS 280 HG3 0.13 -0.09 -0.36 -0.04 1.46 1.10 2zaaA1 LYS 280 HD2 0.14 0.00 -0.14 -0.04 1.69 1.65 2zaaA1 LYS 280 HD3 -0.01 -0.04 -0.17 -0.04 1.68 1.42 2zaaA1 LYS 280 HE2 0.08 0.13 -0.20 -0.04 2.99 2.96 2zaaA1 LYS 280 HE3 0.21 -0.02 -0.12 -0.04 2.99 3.02 2zaaA1 ALA 281 H -0.08 0.48 0.17 -0.55 8.40 8.43 2zaaA1 ALA 281 HA -0.10 0.13 0.51 -0.75 4.34 4.13 2zaaA1 ALA 281 HB3 -0.25 0.02 0.01 -0.04 1.41 1.15 2zaaA1 GLY 282 H -0.28 0.55 0.08 -0.55 8.43 8.23 2zaaA1 GLY 282 HA2 -1.59 0.03 0.33 -0.51 4.01 2.27 2zaaA1 GLY 282 HA3 -1.01 0.05 0.82 -0.51 4.01 3.35 2zaaA1 ASN 283 H -0.24 0.42 0.07 -0.55 8.53 8.24 2zaaA1 ASN 283 HA -0.04 0.13 0.86 -0.75 4.76 4.96 2zaaA1 ASN 283 HB2 0.04 -0.02 -0.15 -0.04 2.88 2.71 2zaaA1 ASN 283 HB3 0.08 0.05 0.12 -0.04 2.79 3.00 2zaaA1 ASN 283 HD21 -0.00 -0.09 -0.44 -0.04 7.03 6.45 2zaaA1 ASN 283 HD22 0.11 0.28 -0.19 -0.04 7.74 7.90 2zaaA1 PHE 284 H 0.11 0.66 0.16 -0.55 8.34 8.72 2zaaA1 PHE 284 HA -0.03 0.19 0.81 -0.75 4.62 4.84 2zaaA1 PHE 284 HB2 -0.03 -0.04 -0.14 -0.04 3.15 2.91 2zaaA1 PHE 284 HB3 -0.03 -0.03 0.14 -0.04 3.06 3.10 2zaaA1 PHE 284 HD2 0.01 0.06 -0.19 -0.04 7.28 7.12 2zaaA1 PHE 284 HE2 0.09 0.10 -0.16 -0.04 7.38 7.37 2zaaA1 PHE 284 HZ 0.14 -0.04 -0.10 -0.04 7.32 7.27 2zaaA1 VAL 285 H 0.07 0.77 0.19 -0.55 8.24 8.72 2zaaA1 VAL 285 HA -0.13 -0.05 0.24 -0.75 4.13 3.43 2zaaA1 VAL 285 HB -0.05 0.16 0.10 -0.04 2.12 2.28 2zaaA1 VAL 285 HG13 -0.09 -0.04 -0.16 -0.04 0.97 0.65 2zaaA1 VAL 285 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 2zaaA1 GLN 286 H -0.29 0.41 0.29 -0.55 8.47 8.33 2zaaA1 GLN 286 HA -1.33 0.12 0.49 -0.75 4.36 2.89 2zaaA1 GLN 286 HB2 -0.31 0.07 0.07 -0.04 2.15 1.93 2zaaA1 GLN 286 HB3 -0.57 -0.03 0.07 -0.04 2.02 1.45 2zaaA1 GLN 286 HG2 -0.38 -0.03 -0.16 -0.04 2.40 1.79 2zaaA1 GLN 286 HG3 -0.29 -0.03 -0.18 -0.04 2.39 1.85 2zaaA1 GLN 286 HE21 -2.41 -0.01 -0.33 -0.04 6.97 4.18 2zaaA1 GLN 286 HE22 -1.00 0.25 -0.52 -0.04 7.69 6.39 2zaaA1 ASP 287 H -0.25 0.69 -0.32 -0.55 8.40 7.97 2zaaA1 ASP 287 HA 0.02 0.01 0.55 -0.75 4.63 4.46 2zaaA1 ASP 287 HB2 -0.07 0.05 -0.21 -0.04 2.71 2.43 2zaaA1 ASP 287 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.62 2zaaA1 ASN 288 H 0.19 0.08 0.11 -0.55 8.53 8.36 2zaaA1 ASN 288 HA 0.08 0.50 0.97 -0.75 4.76 5.56 2zaaA1 ASN 288 HB2 0.03 0.06 0.28 -0.04 2.88 3.21 2zaaA1 ASN 288 HB3 0.12 0.16 0.17 -0.04 2.79 3.20 2zaaA1 ASN 288 HD21 -0.16 -0.12 -0.01 -0.04 7.03 6.70 2zaaA1 ASN 288 HD22 -0.22 0.52 0.10 -0.04 7.74 8.10 2zaaA1 THR 289 H 0.05 -0.05 0.00 -0.55 8.28 7.74 2zaaA1 THR 289 HA 0.03 0.17 0.53 -0.75 4.39 4.37 2zaaA1 THR 289 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 2zaaA1 THR 289 HG23 0.04 0.02 0.05 -0.04 1.22 1.28 2zaaA1 SER 290 H 0.02 0.17 0.18 -0.55 8.46 8.29 2zaaA1 SER 290 HA 0.03 0.17 0.34 -0.75 4.49 4.27 2zaaA1 SER 290 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2zaaA1 SER 290 HB3 0.02 0.08 0.15 -0.04 3.93 4.14 2zaaA1 THR 291 H 0.03 0.02 -0.29 -0.55 8.28 7.49 2zaaA1 THR 291 HA 0.04 0.23 0.70 -0.75 4.39 4.60 2zaaA1 THR 291 HB 0.03 0.04 0.14 -0.04 4.32 4.49 2zaaA1 THR 291 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2zaaA1 GLY 292 H 0.03 0.51 -0.45 -0.55 8.43 7.97 2zaaA1 GLY 292 HA2 0.02 -0.01 0.29 -0.51 4.01 3.81 2zaaA1 GLY 292 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 2zaaA1 GLY 293 H 0.05 0.14 -0.32 -0.55 8.43 7.75 2zaaA1 GLY 293 HA2 0.08 0.06 0.27 -0.51 4.01 3.91 2zaaA1 GLY 293 HA3 0.07 0.13 0.62 -0.51 4.01 4.32 2zaaA1 SER 294 H 0.08 0.39 0.24 -0.55 8.46 8.62 2zaaA1 SER 294 HA -0.11 0.13 0.69 -0.75 4.49 4.45 2zaaA1 SER 294 HB2 -0.43 0.08 -0.13 -0.04 3.95 3.43 2zaaA1 SER 294 HB3 0.10 -0.01 -0.26 -0.04 3.93 3.72 2zaaA1 ALA 295 H -0.22 0.53 0.28 -0.55 8.40 8.44 2zaaA1 ALA 295 HA 0.07 0.19 0.62 -0.75 4.34 4.46 2zaaA1 ALA 295 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 2zaaA1 ILE 296 H 0.09 0.51 0.35 -0.55 8.25 8.64 2zaaA1 ILE 296 HA 0.20 0.48 1.04 -0.75 4.18 5.14 2zaaA1 ILE 296 HB 0.14 -0.16 0.10 -0.04 1.89 1.92 2zaaA1 ILE 296 HG12 0.55 0.09 -0.09 -0.04 1.49 2.00 2zaaA1 ILE 296 HG13 0.44 -0.09 -0.55 -0.04 1.21 0.97 2zaaA1 ILE 296 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.78 2zaaA1 ILE 296 HD13 0.20 -0.00 -0.14 -0.04 0.88 0.90 2zaaA1 ALA 297 H 0.13 0.60 0.39 -0.55 8.40 8.97 2zaaA1 ALA 297 HA -0.02 0.08 1.09 -0.75 4.34 4.74 2zaaA1 ALA 297 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2zaaA1 LYS 298 H -0.07 0.65 0.46 -0.55 8.42 8.90 2zaaA1 LYS 298 HA -0.12 0.31 1.15 -0.75 4.32 4.91 2zaaA1 LYS 298 HB2 -0.20 -0.03 0.07 -0.04 1.87 1.68 2zaaA1 LYS 298 HB3 -0.55 -0.00 -0.09 -0.04 1.79 1.10 2zaaA1 LYS 298 HG2 -0.22 0.05 -0.18 -0.04 1.46 1.08 2zaaA1 LYS 298 HG3 -0.09 -0.07 -0.35 -0.04 1.46 0.92 2zaaA1 LYS 298 HD2 -0.01 0.01 -0.15 -0.04 1.69 1.51 2zaaA1 LYS 298 HD3 -0.17 -0.02 -0.13 -0.04 1.68 1.32 2zaaA1 LYS 298 HE2 -0.09 -0.01 -0.11 -0.04 2.99 2.74 2zaaA1 LYS 298 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.82 2zaaA1 LEU 299 H -0.26 0.76 0.38 -0.55 8.37 8.71 2zaaA1 LEU 299 HA -0.10 0.22 1.16 -0.75 4.35 4.87 2zaaA1 LEU 299 HB2 -0.17 -0.00 0.16 -0.04 1.64 1.59 2zaaA1 LEU 299 HB3 -0.10 0.04 0.07 -0.04 1.64 1.61 2zaaA1 LEU 299 HG 0.02 -0.04 -0.26 -0.04 1.64 1.33 2zaaA1 LEU 299 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 2zaaA1 LEU 299 HD23 -0.01 0.03 0.07 -0.04 0.89 0.94 2zaaA1 TYR 300 H 0.12 0.64 0.35 -0.55 8.29 8.85 2zaaA1 TYR 300 HA 0.18 0.15 0.80 -0.75 4.56 4.94 2zaaA1 TYR 300 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.96 2zaaA1 TYR 300 HB3 0.02 0.04 0.02 -0.04 2.98 3.01 2zaaA1 TYR 300 HD2 -0.05 0.05 -0.18 -0.04 7.15 6.93 2zaaA1 TYR 300 HE2 -0.08 0.01 -0.21 -0.04 6.85 6.53 2zaaA1 SER 301 H 0.22 0.31 0.36 -0.55 8.46 8.80 2zaaA1 SER 301 HA 0.27 0.18 0.58 -0.75 4.49 4.76 2zaaA1 SER 301 HB2 0.09 0.02 0.07 -0.04 3.95 4.09 2zaaA1 SER 301 HB3 0.09 0.15 -0.10 -0.04 3.93 4.03 2zaaA1 LEU 302 H 0.22 0.29 0.15 -0.55 8.37 8.47 2zaaA1 LEU 302 HA 0.11 0.27 0.92 -0.75 4.35 4.89 2zaaA1 LEU 302 HB2 0.05 0.07 -0.22 -0.04 1.64 1.49 2zaaA1 LEU 302 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.78 2zaaA1 LEU 302 HG 0.32 -0.01 -0.23 -0.04 1.64 1.68 2zaaA1 LEU 302 HD13 0.04 0.02 0.02 -0.04 0.93 0.98 2zaaA1 LEU 302 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.19 2zaaA1 SER 303 H 0.09 0.64 0.42 -0.55 8.46 9.06 2zaaA1 SER 303 HA 0.16 0.13 0.66 -0.75 4.49 4.69 2zaaA1 SER 303 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 2zaaA1 SER 303 HB3 0.07 0.06 -0.06 -0.04 3.93 3.96 2zaaA1 VAL 304 H 0.05 0.28 0.22 -0.55 8.24 8.24 2zaaA1 VAL 304 HA -0.19 0.38 1.10 -0.75 4.13 4.66 2zaaA1 VAL 304 HB -0.07 -0.02 0.11 -0.04 2.12 2.10 2zaaA1 VAL 304 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.66 2zaaA1 VAL 304 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 2zaaA1 SER 305 H -0.27 0.66 0.39 -0.55 8.46 8.69 2zaaA1 SER 305 HA -0.15 0.17 0.89 -0.75 4.49 4.65 2zaaA1 SER 305 HB2 -0.09 0.03 0.09 -0.04 3.95 3.93 2zaaA1 SER 305 HB3 -0.09 0.00 -0.14 -0.04 3.93 3.65 2zaaA1 HIS 306 H -0.06 0.28 0.24 -0.55 8.41 8.32 2zaaA1 HIS 306 HA -0.22 0.35 1.09 -0.75 4.63 5.09 2zaaA1 HIS 306 HB2 -0.08 -0.01 0.12 -0.04 3.26 3.25 2zaaA1 HIS 306 HB3 -0.06 0.03 0.07 -0.04 3.20 3.20 2zaaA1 HIS 306 HD2 -0.09 0.03 -0.11 -0.04 6.97 6.76 2zaaA1 HIS 306 HE1 -2.33 -0.01 -0.06 -0.04 7.75 5.30 2zaaA1 SER 307 H -0.22 0.65 0.39 -0.55 8.46 8.73 2zaaA1 SER 307 HA -0.07 0.00 0.82 -0.75 4.49 4.49 2zaaA1 SER 307 HB2 -0.09 0.00 0.09 -0.04 3.95 3.91 2zaaA1 SER 307 HB3 -0.09 0.00 -0.23 -0.04 3.93 3.57 2zaaA1 ASN 308 H -0.08 0.24 0.19 -0.55 8.53 8.33 2zaaA1 ASN 308 HA -0.11 0.15 0.90 -0.75 4.76 4.95 2zaaA1 ASN 308 HB2 -0.06 0.04 0.17 -0.04 2.88 2.98 2zaaA1 ASN 308 HB3 -0.05 0.04 0.06 -0.04 2.79 2.79 2zaaA1 ASN 308 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 2zaaA1 ASN 308 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 2zaaA1 LEU 309 H -0.11 0.07 -0.05 -0.55 8.37 7.74 2zaaA1 LEU 309 HA -0.13 0.14 0.62 -0.75 4.35 4.22 2zaaA1 LEU 309 HB2 -0.10 0.08 -0.16 -0.04 1.64 1.42 2zaaA1 LEU 309 HB3 -0.13 -0.06 0.08 -0.04 1.64 1.49 2zaaA1 LEU 309 HG -0.11 -0.01 -0.04 -0.04 1.64 1.45 2zaaA1 LEU 309 HD13 -0.54 0.00 -0.33 -0.04 0.93 0.02 2zaaA1 LEU 309 HD23 -0.13 0.02 0.00 -0.04 0.89 0.75 2zaaA1 GLU 310 H -0.15 0.20 0.06 -0.55 8.60 8.16 2zaaA1 GLU 310 HA -0.15 0.15 0.88 -0.75 4.29 4.41 2zaaA1 GLU 310 HB2 -0.10 -0.02 0.02 -0.04 2.09 1.95 2zaaA1 GLU 310 HB3 -0.08 0.14 -0.03 -0.04 1.99 1.97 2zaaA1 GLU 310 HG2 -0.13 -0.13 -0.25 -0.04 2.34 1.79 2zaaA1 GLU 310 HG3 -0.11 0.02 -0.10 -0.04 2.34 2.11 2zaaA1 HIS 311 H -0.01 0.13 0.12 -0.55 8.41 8.11 2zaaA1 HIS 311 HA 0.01 0.15 0.79 -0.75 4.63 4.82 2zaaA1 HIS 311 HB2 -0.02 -0.00 0.04 -0.04 3.26 3.24 2zaaA1 HIS 311 HB3 0.01 0.09 0.04 -0.04 3.20 3.29 2zaaA1 HIS 311 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.91 2zaaA1 HIS 311 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 2zaaA1 HIS 312 H 0.21 0.11 0.03 -0.55 8.41 8.22 2zaaA1 HIS 312 HA 0.00 0.14 0.33 -0.75 4.63 4.35 2zaaA1 HIS 312 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 2zaaA1 HIS 312 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 2zaaA1 HIS 312 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.93 2zaaA1 HIS 312 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70