============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 1 0.900 28.933 37.696 -2.504 -99.200 -91.000 TYR 2 0.840 26.244 43.649 -4.451 -99.200 -91.000 TRP 11 1.040 12.934 34.272 18.109 -99.200 -91.000 TRP6 11 1.020 10.643 34.433 17.557 -99.200 -91.000 TRP 23 1.040 14.509 49.958 23.287 -99.200 -91.000 TRP6 23 1.020 15.446 48.031 22.291 -99.200 -91.000 TYR 46 0.840 22.409 42.719 -5.132 -99.200 -91.000 TYR 51 0.840 21.402 33.354 -4.056 -99.200 -91.000 PHE 56 1.000 13.499 46.546 -9.319 -99.200 -91.000 TYR 73 0.840 26.763 54.795 -3.310 -99.200 -91.000 TYR 80 0.840 8.474 41.823 -4.261 -99.200 -91.000 TYR 87 0.840 11.517 45.227 -4.189 -99.200 -91.000 TYR 88 0.840 4.642 47.083 2.007 -99.200 -91.000 TRP 95 1.040 17.939 59.604 -0.592 -99.200 -91.000 TRP6 95 1.020 16.024 58.279 -1.011 -99.200 -91.000 HIS 98 0.900 24.082 63.448 1.173 -99.200 -91.000 PHE 100 1.000 21.401 59.067 5.527 -99.200 -91.000 TYR 101 0.840 26.061 51.310 5.557 -99.200 -91.000 PHE 107 1.000 19.524 61.618 10.157 -99.200 -91.000 PHE 109 1.000 13.519 52.842 11.797 -99.200 -91.000 TYR 110 0.840 11.119 63.056 11.522 -99.200 -91.000 TRP 111 1.040 17.513 62.038 5.611 -99.200 -91.000 TRP6 111 1.020 17.628 61.194 3.422 -99.200 -91.000 HIS 113 0.900 7.356 60.886 8.740 -99.200 -91.000 PHE 131 1.000 8.919 44.551 -9.336 -99.200 -91.000 PHE 133 1.000 11.681 50.182 -4.192 -99.200 -91.000 PHE 139 1.000 2.930 52.539 14.087 -99.200 -91.000 PHE 154 1.000 -0.482 47.808 10.768 -99.200 -91.000 PHE 156 1.000 2.087 45.870 6.060 -99.200 -91.000 PHE 163 1.000 8.925 45.296 19.856 -99.200 -91.000 TYR 164 0.840 14.831 48.548 13.576 -99.200 -91.000 HIS 165 0.900 18.854 52.084 22.223 -99.200 -91.000 HIS 169 0.900 26.405 51.841 15.436 -99.200 -91.000 TYR 170 0.840 21.495 48.606 8.308 -99.200 -91.000 TRP 180 1.040 10.643 38.162 14.668 -99.200 -91.000 TRP6 180 1.020 9.652 39.339 12.866 -99.200 -91.000 TYR 184 0.840 1.224 34.628 17.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xk5A1 HIS 97 HA -0.11 -0.05 0.17 -0.75 4.63 3.87 1xk5A1 HIS 97 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 1xk5A1 HIS 97 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.15 1xk5A1 HIS 97 HD2 0.06 0.03 -0.02 -0.04 6.97 7.00 1xk5A1 HIS 97 HE1 0.17 0.02 0.01 -0.04 7.75 7.90 1xk5A1 TYR 98 H -0.78 0.09 0.10 -0.55 8.29 7.14 1xk5A1 TYR 98 HA -0.25 0.21 0.71 -0.75 4.56 4.47 1xk5A1 TYR 98 HB2 -0.34 0.08 0.17 -0.04 3.06 2.93 1xk5A1 TYR 98 HB3 -0.44 -0.06 0.12 -0.04 2.98 2.55 1xk5A1 TYR 98 HD2 -0.26 0.00 0.00 -0.04 7.15 6.86 1xk5A1 TYR 98 HE2 -0.12 -0.02 -0.06 -0.04 6.85 6.61 1xk5A1 ALA 99 H -0.33 0.04 -0.30 -0.55 8.40 7.26 1xk5A1 ALA 99 HA -0.02 0.10 0.53 -0.75 4.34 4.20 1xk5A1 ALA 99 HB3 0.09 0.01 -0.08 -0.04 1.41 1.38 1xk5A1 ASN 100 H 0.03 0.23 0.13 -0.55 8.53 8.37 1xk5A1 ASN 100 HA 0.03 -0.04 0.36 -0.75 4.76 4.35 1xk5A1 ASN 100 HB2 0.03 0.16 -0.08 -0.04 2.88 2.94 1xk5A1 ASN 100 HB3 0.03 0.00 0.07 -0.04 2.79 2.85 1xk5A1 ASN 100 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 1xk5A1 ASN 100 HD22 0.03 0.04 -0.05 -0.04 7.74 7.73 1xk5A1 GLN 101 H 0.05 -0.03 -0.04 -0.55 8.47 7.91 1xk5A1 GLN 101 HA 0.10 0.26 0.85 -0.75 4.36 4.82 1xk5A1 GLN 101 HB2 0.07 -0.04 -0.12 -0.04 2.15 2.02 1xk5A1 GLN 101 HB3 0.11 -0.06 -0.01 -0.04 2.02 2.02 1xk5A1 GLN 101 HG2 0.01 0.17 -0.87 -0.04 2.40 1.68 1xk5A1 GLN 101 HG3 0.03 -0.04 -0.19 -0.04 2.39 2.15 1xk5A1 GLN 101 HE21 -0.04 -0.12 -0.01 -0.04 6.97 6.76 1xk5A1 GLN 101 HE22 -0.05 0.21 -0.11 -0.04 7.69 7.71 1xk5A1 LEU 102 H 0.08 -0.04 0.07 -0.55 8.37 7.94 1xk5A1 LEU 102 HA 0.31 0.20 0.80 -0.75 4.35 4.90 1xk5A1 LEU 102 HB2 0.06 -0.06 0.02 -0.04 1.64 1.61 1xk5A1 LEU 102 HB3 0.12 0.11 -0.08 -0.04 1.64 1.75 1xk5A1 LEU 102 HG 0.09 -0.06 -0.14 -0.04 1.64 1.49 1xk5A1 LEU 102 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 1xk5A1 LEU 102 HD23 0.15 0.03 -0.11 -0.04 0.89 0.92 1xk5A1 MET 103 H 0.07 0.13 0.03 -0.55 8.47 8.15 1xk5A1 MET 103 HA -0.15 0.19 0.60 -0.75 4.52 4.41 1xk5A1 MET 103 HB2 -0.94 -0.04 -0.10 -0.04 2.15 1.03 1xk5A1 MET 103 HB3 -0.44 -0.10 0.04 -0.04 2.03 1.49 1xk5A1 MET 103 HG2 -0.17 -0.05 -0.32 -0.04 2.63 2.05 1xk5A1 MET 103 HG3 -0.22 0.25 0.01 -0.04 2.56 2.55 1xk5A1 MET 103 HE3 -0.29 -0.47 0.09 -0.04 2.10 1.39 1xk5A1 LEU 104 H -0.09 1.23 0.24 -0.55 8.37 9.20 1xk5A1 LEU 104 HA -0.10 0.10 0.88 -0.75 4.35 4.48 1xk5A1 LEU 104 HB2 -0.06 -0.09 -0.39 -0.04 1.64 1.06 1xk5A1 LEU 104 HB3 -0.10 0.10 -0.09 -0.04 1.64 1.51 1xk5A1 LEU 104 HG -0.11 -0.02 -0.06 -0.04 1.64 1.41 1xk5A1 LEU 104 HD13 -0.03 0.13 -0.42 -0.04 0.93 0.56 1xk5A1 LEU 104 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1xk5A1 SER 105 H -0.17 0.05 0.08 -0.55 8.46 7.88 1xk5A1 SER 105 HA -0.08 0.29 0.68 -0.75 4.49 4.63 1xk5A1 SER 105 HB2 0.01 0.05 -0.21 -0.04 3.95 3.76 1xk5A1 SER 105 HB3 -0.09 -0.02 -0.13 -0.04 3.93 3.64 1xk5A1 GLU 106 H 0.02 0.57 0.38 -0.55 8.60 9.02 1xk5A1 GLU 106 HA -0.04 0.08 0.80 -0.75 4.29 4.38 1xk5A1 GLU 106 HB2 0.08 0.07 0.04 -0.04 2.09 2.24 1xk5A1 GLU 106 HB3 0.10 -0.06 0.12 -0.04 1.99 2.11 1xk5A1 GLU 106 HG2 0.00 0.08 -0.37 -0.04 2.34 2.01 1xk5A1 GLU 106 HG3 0.04 -0.08 -0.28 -0.04 2.34 1.98 1xk5A1 TRP 107 H 0.27 0.09 0.16 -0.55 7.97 7.94 1xk5A1 TRP 107 HA 0.23 0.19 0.60 -0.75 4.62 4.88 1xk5A1 TRP 107 HB2 0.06 -0.06 0.13 -0.04 3.23 3.33 1xk5A1 TRP 107 HB3 0.07 0.08 -0.01 -0.04 3.23 3.32 1xk5A1 TRP 107 HD1 0.07 -0.02 0.06 -0.04 7.22 7.29 1xk5A1 TRP 107 HE1 0.08 -0.00 -0.01 -0.04 10.20 10.23 1xk5A1 TRP 107 HE3 0.07 0.12 0.09 -0.04 7.59 7.83 1xk5A1 TRP 107 HZ2 0.19 -0.00 -0.02 -0.04 7.44 7.56 1xk5A1 TRP 107 HZ3 -0.05 -0.14 0.03 -0.04 7.13 6.93 1xk5A1 TRP 107 HH2 0.19 0.01 -0.02 -0.04 7.19 7.33 1xk5A1 LEU 108 H 0.24 0.59 0.33 -0.55 8.37 8.98 1xk5A1 LEU 108 HA 0.05 0.10 0.76 -0.75 4.35 4.50 1xk5A1 LEU 108 HB2 -0.02 -0.15 0.09 -0.04 1.64 1.52 1xk5A1 LEU 108 HB3 -0.11 0.02 0.10 -0.04 1.64 1.61 1xk5A1 LEU 108 HG -0.27 0.07 -0.28 -0.04 1.64 1.12 1xk5A1 LEU 108 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.71 1xk5A1 LEU 108 HD23 -0.76 -0.03 -0.09 -0.04 0.89 -0.03 1xk5A1 ILE 109 H 0.04 0.12 0.14 -0.55 8.25 8.00 1xk5A1 ILE 109 HA -0.00 0.20 0.85 -0.75 4.18 4.47 1xk5A1 ILE 109 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 1xk5A1 ILE 109 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1xk5A1 ILE 109 HG13 0.03 0.04 -0.12 -0.04 1.21 1.12 1xk5A1 ILE 109 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1xk5A1 ILE 109 HD13 0.18 -0.06 -0.34 -0.04 0.88 0.63 1xk5A1 ASP 110 H -0.02 0.01 0.14 -0.55 8.40 7.98 1xk5A1 ASP 110 HA -0.05 0.10 0.58 -0.75 4.63 4.51 1xk5A1 ASP 110 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.72 1xk5A1 ASP 110 HB3 -0.04 0.03 -0.06 -0.04 2.70 2.60 1xk5A1 VAL 111 H -0.10 0.16 0.12 -0.55 8.24 7.87 1xk5A1 VAL 111 HA -0.27 0.19 0.74 -0.75 4.13 4.04 1xk5A1 VAL 111 HB -0.20 0.02 0.00 -0.04 2.12 1.91 1xk5A1 VAL 111 HG13 -0.14 0.02 -0.02 -0.04 0.97 0.79 1xk5A1 VAL 111 HG23 -0.10 -0.03 0.02 -0.04 0.95 0.80 1xk5A1 PRO 112 HA -0.10 0.00 0.43 -0.51 4.44 4.27 1xk5A1 PRO 112 HB2 -0.77 -0.06 -0.05 -0.04 2.28 1.36 1xk5A1 PRO 112 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 1xk5A1 PRO 112 HG2 -1.88 0.06 -0.02 -0.04 2.03 0.16 1xk5A1 PRO 112 HG3 -0.35 0.06 -0.03 -0.04 2.03 1.67 1xk5A1 PRO 112 HD2 -0.71 0.07 0.15 -0.04 3.68 3.14 1xk5A1 PRO 112 HD3 -0.45 0.45 0.23 -0.04 3.65 3.84 1xk5A1 SER 113 H -0.01 0.13 0.18 -0.55 8.46 8.22 1xk5A1 SER 113 HA -0.04 0.19 0.46 -0.75 4.49 4.35 1xk5A1 SER 113 HB2 0.03 -0.07 0.15 -0.04 3.95 4.02 1xk5A1 SER 113 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1xk5A1 ASP 114 H 0.09 0.09 -0.12 -0.55 8.40 7.92 1xk5A1 ASP 114 HA 0.07 0.16 0.51 -0.75 4.63 4.62 1xk5A1 ASP 114 HB2 0.14 -0.01 0.12 -0.04 2.71 2.92 1xk5A1 ASP 114 HB3 0.12 0.04 0.05 -0.04 2.70 2.86 1xk5A1 LEU 115 H -0.08 0.45 -1.03 -0.55 8.37 7.16 1xk5A1 LEU 115 HA -0.36 0.00 0.22 -0.75 4.35 3.46 1xk5A1 LEU 115 HB2 -0.30 0.43 0.07 -0.04 1.64 1.80 1xk5A1 LEU 115 HB3 -0.11 -0.06 0.08 -0.04 1.64 1.50 1xk5A1 LEU 115 HG -0.31 0.07 -0.03 -0.04 1.64 1.32 1xk5A1 LEU 115 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 1xk5A1 LEU 115 HD23 -0.67 -0.03 -0.05 -0.04 0.89 0.09 1xk5A1 GLY 116 H 0.02 0.21 -0.09 -0.55 8.43 8.02 1xk5A1 GLY 116 HA2 0.10 -0.01 0.05 -0.51 4.01 3.64 1xk5A1 GLY 116 HA3 0.06 0.02 0.20 -0.51 4.01 3.77 1xk5A1 GLN 117 H 0.10 0.13 -0.50 -0.55 8.47 7.66 1xk5A1 GLN 117 HA 0.07 0.20 0.96 -0.75 4.36 4.84 1xk5A1 GLN 117 HB2 0.07 0.01 -0.00 -0.04 2.15 2.19 1xk5A1 GLN 117 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 1xk5A1 GLN 117 HG2 0.04 0.01 -0.02 -0.04 2.40 2.39 1xk5A1 GLN 117 HG3 0.05 0.00 -0.18 -0.04 2.39 2.23 1xk5A1 GLN 117 HE21 0.03 0.08 -0.00 -0.04 6.97 7.04 1xk5A1 GLN 117 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1xk5A1 GLU 118 H 0.24 0.60 0.12 -0.55 8.60 9.01 1xk5A1 GLU 118 HA -0.04 0.18 1.01 -0.75 4.29 4.69 1xk5A1 GLU 118 HB2 0.10 -0.04 -0.00 -0.04 2.09 2.11 1xk5A1 GLU 118 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1xk5A1 GLU 118 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.26 1xk5A1 GLU 118 HG3 -0.56 -0.16 0.19 -0.04 2.34 1.77 1xk5A1 TRP 119 H 0.34 0.41 0.14 -0.55 7.97 8.30 1xk5A1 TRP 119 HA 0.01 0.18 1.19 -0.75 4.62 5.25 1xk5A1 TRP 119 HB2 0.11 0.07 0.05 -0.04 3.23 3.43 1xk5A1 TRP 119 HB3 0.19 0.06 0.01 -0.04 3.23 3.45 1xk5A1 TRP 119 HD1 -0.05 -0.03 -0.39 -0.04 7.22 6.71 1xk5A1 TRP 119 HE1 0.09 -0.11 -0.19 -0.04 10.20 9.95 1xk5A1 TRP 119 HE3 0.24 -0.01 -0.50 -0.04 7.59 7.28 1xk5A1 TRP 119 HZ2 0.19 -0.07 -0.06 -0.04 7.44 7.46 1xk5A1 TRP 119 HZ3 0.11 0.06 -0.25 -0.04 7.13 7.01 1xk5A1 TRP 119 HH2 0.08 0.15 -0.03 -0.04 7.19 7.34 1xk5A1 ILE 120 H 0.33 0.64 0.34 -0.55 8.25 9.01 1xk5A1 ILE 120 HA 0.23 0.20 0.88 -0.75 4.18 4.74 1xk5A1 ILE 120 HB 0.22 0.05 -0.05 -0.04 1.89 2.06 1xk5A1 ILE 120 HG12 0.16 0.03 -0.03 -0.04 1.49 1.61 1xk5A1 ILE 120 HG13 0.36 -0.02 -0.15 -0.04 1.21 1.36 1xk5A1 ILE 120 HG23 0.12 -0.03 -0.26 -0.04 0.93 0.72 1xk5A1 ILE 120 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1xk5A1 VAL 121 H 0.21 0.66 0.26 -0.55 8.24 8.81 1xk5A1 VAL 121 HA -0.03 0.37 1.23 -0.75 4.13 4.95 1xk5A1 VAL 121 HB -0.26 -0.04 -0.15 -0.04 2.12 1.63 1xk5A1 VAL 121 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 1xk5A1 VAL 121 HG23 -0.55 0.00 -0.24 -0.04 0.95 0.12 1xk5A1 VAL 122 H -0.00 0.66 0.37 -0.55 8.24 8.72 1xk5A1 VAL 122 HA 0.14 0.28 1.05 -0.75 4.13 4.84 1xk5A1 VAL 122 HB 0.17 -0.12 0.09 -0.04 2.12 2.22 1xk5A1 VAL 122 HG13 -0.02 0.06 -0.22 -0.04 0.97 0.75 1xk5A1 VAL 122 HG23 0.01 0.01 -0.18 -0.04 0.95 0.74 1xk5A1 VAL 123 H 0.13 0.28 0.17 -0.55 8.24 8.26 1xk5A1 VAL 123 HA -0.17 0.15 0.89 -0.75 4.13 4.24 1xk5A1 VAL 123 HB -0.47 0.02 0.01 -0.04 2.12 1.63 1xk5A1 VAL 123 HG13 -0.21 0.01 -0.07 -0.04 0.97 0.65 1xk5A1 VAL 123 HG23 -0.64 -0.00 -0.06 -0.04 0.95 0.22 1xk5A1 CYS 124 H -0.11 0.93 0.43 -0.55 8.50 9.20 1xk5A1 CYS 124 HA -0.22 0.26 0.95 -0.75 4.58 4.81 1xk5A1 CYS 124 HB2 0.18 -0.13 0.03 -0.04 2.97 3.01 1xk5A1 CYS 124 HB3 0.00 0.09 -0.05 -0.04 2.97 2.97 1xk5A1 PRO 125 HA -0.53 0.11 0.43 -0.51 4.44 3.94 1xk5A1 PRO 125 HB2 -0.64 0.11 -0.04 -0.04 2.28 1.67 1xk5A1 PRO 125 HB3 -2.83 -0.01 -0.06 -0.04 2.02 -0.93 1xk5A1 PRO 125 HG2 -0.39 0.01 -0.14 -0.04 2.03 1.46 1xk5A1 PRO 125 HG3 -1.12 0.04 -0.03 -0.04 2.03 0.88 1xk5A1 PRO 125 HD2 -0.37 0.06 0.15 -0.04 3.68 3.47 1xk5A1 PRO 125 HD3 -1.04 0.22 0.10 -0.04 3.65 2.89 1xk5A1 VAL 126 H -0.09 0.50 0.23 -0.55 8.24 8.33 1xk5A1 VAL 126 HA -0.01 0.04 0.53 -0.75 4.13 3.93 1xk5A1 VAL 126 HB 0.00 -0.06 0.17 -0.04 2.12 2.18 1xk5A1 VAL 126 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1xk5A1 VAL 126 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 1xk5A1 GLY 127 H -0.02 0.24 0.21 -0.55 8.43 8.32 1xk5A1 GLY 127 HA2 -0.04 -0.10 0.35 -0.51 4.01 3.70 1xk5A1 GLY 127 HA3 -0.07 0.26 0.51 -0.51 4.01 4.21 1xk5A1 LYS 128 H 0.01 0.53 0.27 -0.55 8.42 8.68 1xk5A1 LYS 128 HA -0.01 0.15 1.06 -0.75 4.32 4.76 1xk5A1 LYS 128 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 1xk5A1 LYS 128 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 1xk5A1 LYS 128 HG2 0.02 -0.07 -0.13 -0.04 1.46 1.24 1xk5A1 LYS 128 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 1xk5A1 LYS 128 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 1xk5A1 LYS 128 HD3 -0.01 0.10 0.02 -0.04 1.68 1.74 1xk5A1 LYS 128 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1xk5A1 LYS 128 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xk5A1 ARG 129 H -0.03 0.11 0.19 -0.55 8.46 8.17 1xk5A1 ARG 129 HA 0.02 0.18 0.54 -0.75 4.34 4.33 1xk5A1 ARG 129 HB2 -0.05 -0.05 0.19 -0.04 1.90 1.95 1xk5A1 ARG 129 HB3 -0.01 -0.07 -0.03 -0.04 1.80 1.65 1xk5A1 ARG 129 HG2 -0.07 0.01 0.00 -0.04 1.67 1.57 1xk5A1 ARG 129 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.53 1xk5A1 ARG 129 HD2 0.05 0.08 0.13 -0.04 3.22 3.43 1xk5A1 ARG 129 HD3 0.02 0.02 -0.09 -0.04 3.22 3.13 1xk5A1 ALA 130 H 0.09 0.82 0.37 -0.55 8.40 9.13 1xk5A1 ALA 130 HA 0.06 0.17 0.76 -0.75 4.34 4.58 1xk5A1 ALA 130 HB3 0.15 -0.01 -0.20 -0.04 1.41 1.30 1xk5A1 LEU 131 H 0.09 0.46 0.15 -0.55 8.37 8.53 1xk5A1 LEU 131 HA 0.09 0.17 0.74 -0.75 4.35 4.60 1xk5A1 LEU 131 HB2 0.08 -0.03 0.01 -0.04 1.64 1.67 1xk5A1 LEU 131 HB3 0.14 -0.09 0.11 -0.04 1.64 1.76 1xk5A1 LEU 131 HG 0.07 -0.03 -0.10 -0.04 1.64 1.53 1xk5A1 LEU 131 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 1xk5A1 LEU 131 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 1xk5A1 ILE 132 H 0.07 0.56 0.30 -0.55 8.25 8.63 1xk5A1 ILE 132 HA 0.05 0.30 1.02 -0.75 4.18 4.79 1xk5A1 ILE 132 HB 0.10 -0.08 0.04 -0.04 1.89 1.91 1xk5A1 ILE 132 HG12 0.06 0.00 -0.39 -0.04 1.49 1.12 1xk5A1 ILE 132 HG13 0.10 0.00 -0.21 -0.04 1.21 1.07 1xk5A1 ILE 132 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.59 1xk5A1 ILE 132 HD13 -0.28 0.03 -0.18 -0.04 0.88 0.41 1xk5A1 VAL 133 H 0.02 0.56 0.28 -0.55 8.24 8.54 1xk5A1 VAL 133 HA -0.04 0.28 1.13 -0.75 4.13 4.75 1xk5A1 VAL 133 HB 0.13 -0.02 0.14 -0.04 2.12 2.33 1xk5A1 VAL 133 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.78 1xk5A1 VAL 133 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 1xk5A1 ALA 134 H -0.13 0.84 0.36 -0.55 8.40 8.92 1xk5A1 ALA 134 HA -0.16 0.30 1.02 -0.75 4.34 4.74 1xk5A1 ALA 134 HB3 -0.25 -0.06 0.16 -0.04 1.41 1.22 1xk5A1 SER 135 H -0.07 0.74 0.25 -0.55 8.46 8.83 1xk5A1 SER 135 HA -0.00 0.02 0.68 -0.75 4.49 4.44 1xk5A1 SER 135 HB2 0.08 -0.00 -0.34 -0.04 3.95 3.65 1xk5A1 SER 135 HB3 0.03 0.06 -0.02 -0.04 3.93 3.96 1xk5A1 ARG 136 H -0.05 0.13 -0.00 -0.55 8.46 7.98 1xk5A1 ARG 136 HA -0.06 0.08 0.42 -0.75 4.34 4.03 1xk5A1 ARG 136 HB2 -0.04 0.04 0.10 -0.04 1.90 1.95 1xk5A1 ARG 136 HB3 -0.06 0.00 0.11 -0.04 1.80 1.81 1xk5A1 ARG 136 HG2 -0.03 -0.14 -0.49 -0.04 1.67 0.97 1xk5A1 ARG 136 HG3 -0.03 0.08 0.02 -0.04 1.67 1.71 1xk5A1 ARG 136 HD2 -0.04 0.02 0.00 -0.04 3.22 3.16 1xk5A1 ARG 136 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.05 1xk5A1 GLY 137 H -0.07 0.31 0.10 -0.55 8.43 8.23 1xk5A1 GLY 137 HA2 -0.05 0.28 0.34 -0.51 4.01 4.07 1xk5A1 GLY 137 HA3 -0.04 0.24 0.89 -0.51 4.01 4.59 1xk5A1 SER 138 H -0.07 0.51 -0.10 -0.55 8.46 8.25 1xk5A1 SER 138 HA -0.14 0.15 0.68 -0.75 4.49 4.43 1xk5A1 SER 138 HB2 -0.11 0.12 0.08 -0.04 3.95 4.00 1xk5A1 SER 138 HB3 -0.06 0.02 -0.19 -0.04 3.93 3.66 1xk5A1 THR 139 H -0.36 0.89 0.39 -0.55 8.28 8.65 1xk5A1 THR 139 HA -0.24 0.25 1.11 -0.75 4.39 4.76 1xk5A1 THR 139 HB -1.25 -0.02 -0.14 -0.04 4.32 2.87 1xk5A1 THR 139 HG23 -0.30 -0.02 -0.22 -0.04 1.22 0.64 1xk5A1 SER 140 H -0.11 0.56 0.35 -0.55 8.46 8.71 1xk5A1 SER 140 HA -0.08 0.25 1.16 -0.75 4.49 5.06 1xk5A1 SER 140 HB2 0.02 -0.00 0.12 -0.04 3.95 4.05 1xk5A1 SER 140 HB3 -0.43 0.00 0.07 -0.04 3.93 3.53 1xk5A1 ALA 141 H -0.16 0.65 0.32 -0.55 8.40 8.67 1xk5A1 ALA 141 HA -0.04 0.33 1.03 -0.75 4.34 4.91 1xk5A1 ALA 141 HB3 -0.03 -0.01 -0.06 -0.04 1.41 1.26 1xk5A1 TYR 142 H 0.12 0.71 0.31 -0.55 8.29 8.88 1xk5A1 TYR 142 HA -0.11 0.13 0.75 -0.75 4.56 4.57 1xk5A1 TYR 142 HB2 -0.09 0.01 0.01 -0.04 3.06 2.95 1xk5A1 TYR 142 HB3 -0.11 0.02 -0.22 -0.04 2.98 2.62 1xk5A1 TYR 142 HD2 -0.18 0.13 -0.19 -0.04 7.15 6.86 1xk5A1 TYR 142 HE2 -0.37 -0.00 -0.07 -0.04 6.85 6.37 1xk5A1 THR 143 H -0.11 0.35 0.05 -0.55 8.28 8.02 1xk5A1 THR 143 HA -0.08 0.28 0.64 -0.75 4.39 4.47 1xk5A1 THR 143 HB -0.22 -0.12 0.18 -0.04 4.32 4.13 1xk5A1 THR 143 HG23 -0.33 0.09 0.03 -0.04 1.22 0.97 1xk5A1 LYS 144 H -0.06 0.24 0.18 -0.55 8.42 8.22 1xk5A1 LYS 144 HA 0.01 0.09 0.43 -0.75 4.32 4.09 1xk5A1 LYS 144 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 1xk5A1 LYS 144 HB3 -0.03 0.00 0.08 -0.04 1.79 1.80 1xk5A1 LYS 144 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1xk5A1 LYS 144 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1xk5A1 LYS 144 HD2 -0.06 0.04 -0.03 -0.04 1.69 1.60 1xk5A1 LYS 144 HD3 -0.06 0.01 0.01 -0.04 1.68 1.59 1xk5A1 LYS 144 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1xk5A1 LYS 144 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.88 1xk5A1 SER 145 H -0.09 0.04 -0.15 -0.55 8.46 7.71 1xk5A1 SER 145 HA 0.04 0.13 0.45 -0.75 4.49 4.35 1xk5A1 SER 145 HB2 0.14 0.06 0.14 -0.04 3.95 4.25 1xk5A1 SER 145 HB3 0.01 0.01 0.08 -0.04 3.93 4.00 1xk5A1 GLY 146 H -0.02 0.43 -0.93 -0.55 8.43 7.36 1xk5A1 GLY 146 HA2 -0.00 0.34 -0.10 -0.51 4.01 3.74 1xk5A1 GLY 146 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 1xk5A1 TYR 147 H -0.23 0.04 -0.20 -0.55 8.29 7.35 1xk5A1 TYR 147 HA 0.19 0.30 1.25 -0.75 4.56 5.55 1xk5A1 TYR 147 HB2 0.07 0.09 0.01 -0.04 3.06 3.18 1xk5A1 TYR 147 HB3 0.14 0.04 -0.04 -0.04 2.98 3.08 1xk5A1 TYR 147 HD2 0.06 0.13 -0.15 -0.04 7.15 7.15 1xk5A1 TYR 147 HE2 0.03 0.03 -0.03 -0.04 6.85 6.83 1xk5A1 CYS 148 H 0.15 0.14 0.15 -0.55 8.50 8.39 1xk5A1 CYS 148 HA -0.55 0.19 0.50 -0.75 4.58 3.96 1xk5A1 CYS 148 HB2 -0.22 0.01 0.12 -0.04 2.97 2.84 1xk5A1 CYS 148 HB3 -0.06 -0.01 0.10 -0.04 2.97 2.96 1xk5A1 VAL 149 H -0.25 0.88 0.48 -0.55 8.24 8.81 1xk5A1 VAL 149 HA -0.05 0.15 0.85 -0.75 4.13 4.33 1xk5A1 VAL 149 HB -0.12 -0.02 -0.00 -0.04 2.12 1.93 1xk5A1 VAL 149 HG13 -0.15 0.03 -0.22 -0.04 0.97 0.59 1xk5A1 VAL 149 HG23 -0.12 -0.01 0.03 -0.04 0.95 0.80 1xk5A1 ASN 150 H -0.18 0.20 0.18 -0.55 8.53 8.19 1xk5A1 ASN 150 HA -0.04 0.09 0.39 -0.75 4.76 4.44 1xk5A1 ASN 150 HB2 -0.20 0.23 -0.23 -0.04 2.88 2.63 1xk5A1 ASN 150 HB3 -0.13 -0.10 -0.12 -0.04 2.79 2.40 1xk5A1 ASN 150 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.89 1xk5A1 ASN 150 HD22 -0.28 0.03 -0.01 -0.04 7.74 7.44 1xk5A1 ARG 151 H 0.10 0.29 0.11 -0.55 8.46 8.41 1xk5A1 ARG 151 HA 0.06 0.25 0.92 -0.75 4.34 4.82 1xk5A1 ARG 151 HB2 -0.03 -0.02 -0.06 -0.04 1.90 1.75 1xk5A1 ARG 151 HB3 0.03 -0.03 0.12 -0.04 1.80 1.89 1xk5A1 ARG 151 HG2 0.01 0.01 -0.19 -0.04 1.67 1.46 1xk5A1 ARG 151 HG3 -0.03 0.06 -0.06 -0.04 1.67 1.59 1xk5A1 ARG 151 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1xk5A1 ARG 151 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.12 1xk5A1 PHE 152 H -0.11 0.79 0.32 -0.55 8.34 8.79 1xk5A1 PHE 152 HA 0.05 0.14 0.78 -0.75 4.62 4.83 1xk5A1 PHE 152 HB2 0.18 -0.05 0.19 -0.04 3.15 3.42 1xk5A1 PHE 152 HB3 0.18 0.01 -0.16 -0.04 3.06 3.05 1xk5A1 PHE 152 HD2 0.18 0.01 -0.16 -0.04 7.28 7.27 1xk5A1 PHE 152 HE2 0.16 -0.01 -0.25 -0.04 7.38 7.24 1xk5A1 PHE 152 HZ -0.26 -0.02 -0.25 -0.04 7.32 6.75 1xk5A1 SER 153 H 0.26 0.17 0.21 -0.55 8.46 8.56 1xk5A1 SER 153 HA -0.13 0.08 0.90 -0.75 4.49 4.58 1xk5A1 SER 153 HB2 0.01 -0.06 0.13 -0.04 3.95 4.00 1xk5A1 SER 153 HB3 0.08 0.01 0.17 -0.04 3.93 4.15 1xk5A1 SER 154 H -0.13 0.33 0.26 -0.55 8.46 8.38 1xk5A1 SER 154 HA 0.13 0.16 0.81 -0.75 4.49 4.83 1xk5A1 SER 154 HB2 0.04 0.07 0.08 -0.04 3.95 4.09 1xk5A1 SER 154 HB3 -0.15 -0.00 -0.29 -0.04 3.93 3.44 1xk5A1 LEU 155 H 0.04 0.22 0.08 -0.55 8.37 8.17 1xk5A1 LEU 155 HA -0.04 0.13 0.46 -0.75 4.35 4.14 1xk5A1 LEU 155 HB2 0.04 0.07 0.03 -0.04 1.64 1.74 1xk5A1 LEU 155 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 1xk5A1 LEU 155 HG 0.05 0.02 -0.21 -0.04 1.64 1.46 1xk5A1 LEU 155 HD13 0.04 0.01 -0.33 -0.04 0.93 0.62 1xk5A1 LEU 155 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 1xk5A1 LEU 156 H -0.22 0.14 -0.87 -0.55 8.37 6.87 1xk5A1 LEU 156 HA -0.27 0.17 0.63 -0.75 4.35 4.13 1xk5A1 LEU 156 HB2 -0.38 -0.01 -0.04 -0.04 1.64 1.17 1xk5A1 LEU 156 HB3 -0.45 -0.08 0.00 -0.04 1.64 1.07 1xk5A1 LEU 156 HG -0.75 -0.03 -0.15 -0.04 1.64 0.66 1xk5A1 LEU 156 HD13 -0.71 -0.01 -0.13 -0.04 0.93 0.03 1xk5A1 LEU 156 HD23 -0.30 0.03 -0.09 -0.04 0.89 0.49 1xk5A1 PRO 157 HA -0.20 0.09 0.27 -0.51 4.44 4.09 1xk5A1 PRO 157 HB2 -0.64 -0.07 0.05 -0.04 2.28 1.58 1xk5A1 PRO 157 HB3 -0.27 0.03 0.04 -0.04 2.02 1.78 1xk5A1 PRO 157 HG2 -0.82 0.01 0.04 -0.04 2.03 1.22 1xk5A1 PRO 157 HG3 -0.16 0.08 0.03 -0.04 2.03 1.93 1xk5A1 PRO 157 HD2 -1.23 -0.00 0.17 -0.04 3.68 2.57 1xk5A1 PRO 157 HD3 -0.37 0.22 0.21 -0.04 3.65 3.66 1xk5A1 GLY 158 H -0.39 -0.09 -0.31 -0.55 8.43 7.10 1xk5A1 GLY 158 HA2 -0.15 0.11 0.10 -0.51 4.01 3.56 1xk5A1 GLY 158 HA3 -0.19 -0.14 0.18 -0.51 4.01 3.36 1xk5A1 GLY 159 H -0.18 -0.08 -0.12 -0.55 8.43 7.51 1xk5A1 GLY 159 HA2 -0.10 -0.22 0.33 -0.51 4.01 3.51 1xk5A1 GLY 159 HA3 -0.14 0.11 0.00 -0.51 4.01 3.48 1xk5A1 ASN 160 H -0.08 -0.09 -0.11 -0.55 8.53 7.70 1xk5A1 ASN 160 HA -0.07 -0.06 0.39 -0.75 4.76 4.27 1xk5A1 ASN 160 HB2 -0.10 0.66 0.35 -0.04 2.88 3.75 1xk5A1 ASN 160 HB3 -0.07 0.08 -0.23 -0.04 2.79 2.52 1xk5A1 ASN 160 HD21 -0.03 -0.17 -0.11 -0.04 7.03 6.68 1xk5A1 ASN 160 HD22 -0.06 0.35 0.08 -0.04 7.74 8.06 1xk5A1 ARG 161 H -0.03 0.08 0.16 -0.55 8.46 8.11 1xk5A1 ARG 161 HA -0.03 0.12 0.50 -0.75 4.34 4.18 1xk5A1 ARG 161 HB2 -0.02 -0.12 0.18 -0.04 1.90 1.90 1xk5A1 ARG 161 HB3 -0.02 0.03 0.05 -0.04 1.80 1.82 1xk5A1 ARG 161 HG2 -0.02 0.05 0.05 -0.04 1.67 1.72 1xk5A1 ARG 161 HG3 -0.02 -0.02 0.15 -0.04 1.67 1.74 1xk5A1 ARG 161 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 1xk5A1 ARG 161 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1xk5A1 ARG 162 H -0.02 0.01 0.03 -0.55 8.46 7.92 1xk5A1 ARG 162 HA -0.02 0.07 0.36 -0.75 4.34 4.00 1xk5A1 ARG 162 HB2 -0.02 0.02 0.01 -0.04 1.90 1.87 1xk5A1 ARG 162 HB3 -0.01 0.03 0.02 -0.04 1.80 1.79 1xk5A1 ARG 162 HG2 -0.01 -0.09 0.11 -0.04 1.67 1.63 1xk5A1 ARG 162 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1xk5A1 ARG 162 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1xk5A1 ARG 162 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1xk5A1 ASN 163 H -0.04 0.02 -0.31 -0.55 8.53 7.65 1xk5A1 ASN 163 HA -0.04 0.15 0.91 -0.75 4.76 5.03 1xk5A1 ASN 163 HB2 -0.03 -0.10 -0.10 -0.04 2.88 2.61 1xk5A1 ASN 163 HB3 -0.06 0.06 -0.01 -0.04 2.79 2.73 1xk5A1 ASN 163 HD21 -0.05 -0.03 -0.07 -0.04 7.03 6.84 1xk5A1 ASN 163 HD22 -0.04 -0.04 -0.12 -0.04 7.74 7.50 1xk5A1 SER 164 H -0.04 0.29 0.13 -0.55 8.46 8.29 1xk5A1 SER 164 HA -0.08 0.35 0.71 -0.75 4.49 4.72 1xk5A1 SER 164 HB2 -0.06 0.19 -0.08 -0.04 3.95 3.96 1xk5A1 SER 164 HB3 -0.05 0.02 -0.07 -0.04 3.93 3.80 1xk5A1 THR 165 H -0.07 0.26 0.24 -0.55 8.28 8.16 1xk5A1 THR 165 HA -0.05 0.12 0.55 -0.75 4.39 4.26 1xk5A1 THR 165 HB -0.06 0.01 -0.13 -0.04 4.32 4.10 1xk5A1 THR 165 HG23 -0.04 0.00 0.12 -0.04 1.22 1.26 1xk5A1 ALA 166 H -0.06 0.19 0.14 -0.55 8.40 8.14 1xk5A1 ALA 166 HA -0.10 0.04 0.65 -0.75 4.34 4.18 1xk5A1 ALA 166 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1xk5A1 LYS 167 H -0.21 0.14 0.21 -0.55 8.42 8.00 1xk5A1 LYS 167 HA -0.59 -0.01 0.35 -0.75 4.32 3.31 1xk5A1 LYS 167 HB2 -0.20 -0.06 -0.07 -0.04 1.87 1.50 1xk5A1 LYS 167 HB3 -0.13 0.23 0.07 -0.04 1.79 1.92 1xk5A1 LYS 167 HG2 -0.07 0.02 0.26 -0.04 1.46 1.62 1xk5A1 LYS 167 HG3 -0.34 -0.04 0.12 -0.04 1.46 1.15 1xk5A1 LYS 167 HD2 -0.08 -0.06 0.03 -0.04 1.69 1.55 1xk5A1 LYS 167 HD3 -0.05 0.03 0.05 -0.04 1.68 1.67 1xk5A1 LYS 167 HE2 0.06 0.27 0.15 -0.04 2.99 3.44 1xk5A1 LYS 167 HE3 0.04 -0.06 0.08 -0.04 2.99 3.01 1xk5A1 ASP 168 H -0.12 0.18 -0.55 -0.55 8.40 7.36 1xk5A1 ASP 168 HA -0.06 0.24 0.28 -0.75 4.63 4.34 1xk5A1 ASP 168 HB2 -0.08 -0.09 -0.32 -0.04 2.71 2.19 1xk5A1 ASP 168 HB3 -0.08 -0.01 -0.05 -0.04 2.70 2.52 1xk5A1 TYR 169 H 0.07 -0.06 -0.55 -0.55 8.29 7.20 1xk5A1 TYR 169 HA -0.16 0.18 0.55 -0.75 4.56 4.38 1xk5A1 TYR 169 HB2 -0.08 0.10 -0.02 -0.04 3.06 3.03 1xk5A1 TYR 169 HB3 -0.08 -0.12 0.10 -0.04 2.98 2.84 1xk5A1 TYR 169 HD2 -0.07 -0.02 -0.16 -0.04 7.15 6.85 1xk5A1 TYR 169 HE2 -0.05 0.08 -0.02 -0.04 6.85 6.81 1xk5A1 THR 170 H -0.15 0.63 0.44 -0.55 8.28 8.66 1xk5A1 THR 170 HA -0.28 0.23 0.89 -0.75 4.39 4.47 1xk5A1 THR 170 HB -0.38 -0.12 0.17 -0.04 4.32 3.95 1xk5A1 THR 170 HG23 -0.31 0.03 0.08 -0.04 1.22 0.97 1xk5A1 ILE 171 H -0.18 0.81 0.39 -0.55 8.25 8.71 1xk5A1 ILE 171 HA -0.09 0.35 1.20 -0.75 4.18 4.90 1xk5A1 ILE 171 HB -0.18 -0.15 0.12 -0.04 1.89 1.64 1xk5A1 ILE 171 HG12 -0.10 0.06 -0.09 -0.04 1.49 1.31 1xk5A1 ILE 171 HG13 -0.32 -0.13 -0.46 -0.04 1.21 0.26 1xk5A1 ILE 171 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.82 1xk5A1 ILE 171 HD13 -0.14 0.01 -0.12 -0.04 0.88 0.59 1xk5A1 LEU 172 H -0.00 0.59 0.37 -0.55 8.37 8.78 1xk5A1 LEU 172 HA 0.03 0.16 1.13 -0.75 4.35 4.91 1xk5A1 LEU 172 HB2 0.10 -0.05 0.01 -0.04 1.64 1.66 1xk5A1 LEU 172 HB3 0.16 0.03 -0.06 -0.04 1.64 1.72 1xk5A1 LEU 172 HG 0.22 0.05 -0.05 -0.04 1.64 1.82 1xk5A1 LEU 172 HD13 0.25 -0.03 -0.23 -0.04 0.93 0.88 1xk5A1 LEU 172 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.80 1xk5A1 ASP 173 H 0.09 0.77 0.31 -0.55 8.40 9.02 1xk5A1 ASP 173 HA 0.11 0.16 0.85 -0.75 4.63 4.99 1xk5A1 ASP 173 HB2 0.11 0.01 -0.05 -0.04 2.71 2.74 1xk5A1 ASP 173 HB3 0.16 -0.13 0.19 -0.04 2.70 2.89 1xk5A1 CYS 174 H 0.14 0.70 0.28 -0.55 8.50 9.07 1xk5A1 CYS 174 HA 0.15 0.19 1.12 -0.75 4.58 5.29 1xk5A1 CYS 174 HB2 0.27 -0.02 -0.20 -0.04 2.97 2.99 1xk5A1 CYS 174 HB3 0.25 0.07 -0.25 -0.04 2.97 2.99 1xk5A1 ILE 175 H 0.14 0.67 0.18 -0.55 8.25 8.69 1xk5A1 ILE 175 HA 0.06 0.14 0.65 -0.75 4.18 4.27 1xk5A1 ILE 175 HB 0.02 0.02 0.03 -0.04 1.89 1.92 1xk5A1 ILE 175 HG12 -0.01 -0.05 -0.19 -0.04 1.49 1.20 1xk5A1 ILE 175 HG13 0.04 -0.06 -0.45 -0.04 1.21 0.70 1xk5A1 ILE 175 HG23 -0.05 0.03 -0.52 -0.04 0.93 0.35 1xk5A1 ILE 175 HD13 -0.02 0.03 -0.14 -0.04 0.88 0.72 1xk5A1 TYR 176 H 0.09 0.76 0.16 -0.55 8.29 8.75 1xk5A1 TYR 176 HA -0.39 0.17 0.76 -0.75 4.56 4.35 1xk5A1 TYR 176 HB2 -0.41 0.02 -0.03 -0.04 3.06 2.60 1xk5A1 TYR 176 HB3 -0.23 -0.07 0.12 -0.04 2.98 2.76 1xk5A1 TYR 176 HD2 -1.25 -0.04 -0.23 -0.04 7.15 5.59 1xk5A1 TYR 176 HE2 -0.47 0.01 -0.24 -0.04 6.85 6.12 1xk5A1 ASN 177 H -0.75 0.87 0.32 -0.55 8.53 8.43 1xk5A1 ASN 177 HA -0.25 0.15 1.03 -0.75 4.76 4.94 1xk5A1 ASN 177 HB2 0.06 0.12 -0.00 -0.04 2.88 3.02 1xk5A1 ASN 177 HB3 -0.01 0.04 0.21 -0.04 2.79 2.98 1xk5A1 ASN 177 HD21 0.04 -0.15 0.06 -0.04 7.03 6.94 1xk5A1 ASN 177 HD22 -0.06 0.29 0.07 -0.04 7.74 8.00 1xk5A1 GLU 178 H -0.25 0.23 0.09 -0.55 8.60 8.12 1xk5A1 GLU 178 HA -0.22 0.08 0.38 -0.75 4.29 3.77 1xk5A1 GLU 178 HB2 0.01 0.03 0.11 -0.04 2.09 2.21 1xk5A1 GLU 178 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.02 1xk5A1 GLU 178 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1xk5A1 GLU 178 HG3 0.01 0.04 -0.22 -0.04 2.34 2.14 1xk5A1 VAL 179 H -0.06 0.10 -0.04 -0.55 8.24 7.69 1xk5A1 VAL 179 HA -0.01 0.07 0.33 -0.75 4.13 3.77 1xk5A1 VAL 179 HB 0.01 0.05 0.12 -0.04 2.12 2.26 1xk5A1 VAL 179 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 1xk5A1 VAL 179 HG23 0.03 0.01 -0.13 -0.04 0.95 0.81 1xk5A1 ASN 180 H -0.11 0.21 -0.65 -0.55 8.53 7.44 1xk5A1 ASN 180 HA -0.00 0.25 1.01 -0.75 4.76 5.26 1xk5A1 ASN 180 HB2 0.02 -0.04 0.01 -0.04 2.88 2.84 1xk5A1 ASN 180 HB3 0.02 0.02 0.11 -0.04 2.79 2.89 1xk5A1 ASN 180 HD21 0.18 0.30 0.14 -0.04 7.03 7.62 1xk5A1 ASN 180 HD22 0.33 -0.05 0.00 -0.04 7.74 7.98 1xk5A1 GLN 181 H -0.13 0.43 0.08 -0.55 8.47 8.31 1xk5A1 GLN 181 HA 0.08 -0.06 0.32 -0.75 4.36 3.95 1xk5A1 GLN 181 HB2 0.02 0.00 -0.30 -0.04 2.15 1.83 1xk5A1 GLN 181 HB3 0.08 0.01 0.35 -0.04 2.02 2.42 1xk5A1 GLN 181 HG2 0.01 0.02 0.06 -0.04 2.40 2.44 1xk5A1 GLN 181 HG3 0.39 -0.06 0.07 -0.04 2.39 2.75 1xk5A1 GLN 181 HE21 0.08 -0.04 0.02 -0.04 6.97 6.99 1xk5A1 GLN 181 HE22 0.24 -0.07 0.04 -0.04 7.69 7.86 1xk5A1 THR 182 H -0.47 0.29 -0.15 -0.55 8.28 7.40 1xk5A1 THR 182 HA -0.17 0.28 1.01 -0.75 4.39 4.75 1xk5A1 THR 182 HB -0.48 -0.12 -0.05 -0.04 4.32 3.63 1xk5A1 THR 182 HG23 -0.80 -0.02 -0.43 -0.04 1.22 -0.07 1xk5A1 TYR 183 H -0.28 1.08 0.21 -0.55 8.29 8.74 1xk5A1 TYR 183 HA -0.16 0.04 0.65 -0.75 4.56 4.34 1xk5A1 TYR 183 HB2 -1.57 0.18 0.09 -0.04 3.06 1.72 1xk5A1 TYR 183 HB3 -0.56 -0.06 -0.11 -0.04 2.98 2.20 1xk5A1 TYR 183 HD2 -0.23 0.05 -0.25 -0.04 7.15 6.68 1xk5A1 TYR 183 HE2 -0.72 0.00 -0.20 -0.04 6.85 5.89 1xk5A1 TYR 184 H -0.00 0.57 0.17 -0.55 8.29 8.48 1xk5A1 TYR 184 HA 0.05 0.23 0.65 -0.75 4.56 4.73 1xk5A1 TYR 184 HB2 -0.11 0.05 0.18 -0.04 3.06 3.14 1xk5A1 TYR 184 HB3 -0.06 0.04 -0.03 -0.04 2.98 2.89 1xk5A1 TYR 184 HD2 -0.05 0.13 -0.06 -0.04 7.15 7.13 1xk5A1 TYR 184 HE2 0.10 -0.03 -0.07 -0.04 6.85 6.81 1xk5A1 VAL 185 H 0.19 0.47 0.06 -0.55 8.24 8.41 1xk5A1 VAL 185 HA 0.19 0.03 0.58 -0.75 4.13 4.17 1xk5A1 VAL 185 HB 0.14 -0.06 -0.01 -0.04 2.12 2.15 1xk5A1 VAL 185 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1xk5A1 VAL 185 HG23 0.33 0.01 -0.18 -0.04 0.95 1.07 1xk5A1 LEU 186 H 0.12 0.67 0.52 -0.55 8.37 9.14 1xk5A1 LEU 186 HA -0.03 0.14 0.76 -0.75 4.35 4.47 1xk5A1 LEU 186 HB2 0.10 -0.02 -0.02 -0.04 1.64 1.67 1xk5A1 LEU 186 HB3 0.15 -0.03 -0.06 -0.04 1.64 1.65 1xk5A1 LEU 186 HG 0.08 -0.00 -0.12 -0.04 1.64 1.55 1xk5A1 LEU 186 HD13 0.21 -0.02 -0.15 -0.04 0.93 0.93 1xk5A1 LEU 186 HD23 0.10 0.00 -0.05 -0.04 0.89 0.89 1xk5A1 ASP 187 H 0.12 0.40 0.38 -0.55 8.40 8.75 1xk5A1 ASP 187 HA 0.19 0.19 0.66 -0.75 4.63 4.92 1xk5A1 ASP 187 HB2 0.30 0.01 -0.40 -0.04 2.71 2.58 1xk5A1 ASP 187 HB3 0.20 -0.08 -0.12 -0.04 2.70 2.65 1xk5A1 VAL 188 H 0.14 0.29 0.07 -0.55 8.24 8.19 1xk5A1 VAL 188 HA 0.06 0.15 1.07 -0.75 4.13 4.66 1xk5A1 VAL 188 HB 0.24 0.01 -0.12 -0.04 2.12 2.21 1xk5A1 VAL 188 HG13 0.31 0.01 -0.01 -0.04 0.97 1.24 1xk5A1 VAL 188 HG23 0.26 0.02 -0.25 -0.04 0.95 0.94 1xk5A1 MET 189 H -0.20 0.50 0.21 -0.55 8.47 8.43 1xk5A1 MET 189 HA -0.51 0.20 0.76 -0.75 4.52 4.22 1xk5A1 MET 189 HB2 -0.93 -0.02 -0.06 -0.04 2.15 1.10 1xk5A1 MET 189 HB3 -1.24 0.04 -0.03 -0.04 2.03 0.76 1xk5A1 MET 189 HG2 -0.25 0.20 -0.15 -0.04 2.63 2.39 1xk5A1 MET 189 HG3 -0.24 0.04 -0.14 -0.04 2.56 2.17 1xk5A1 MET 189 HE3 -0.06 0.03 -0.18 -0.04 2.10 1.86 1xk5A1 CYS 190 H -0.20 0.39 0.21 -0.55 8.50 8.35 1xk5A1 CYS 190 HA -0.49 0.30 0.71 -0.75 4.58 4.34 1xk5A1 CYS 190 HB2 -0.17 0.05 -0.21 -0.04 2.97 2.60 1xk5A1 CYS 190 HB3 -0.34 -0.12 -0.02 -0.04 2.97 2.44 1xk5A1 TRP 191 H -0.47 0.79 0.20 -0.55 7.97 7.94 1xk5A1 TRP 191 HA -0.14 0.04 0.96 -0.75 4.62 4.72 1xk5A1 TRP 191 HB2 -0.06 -0.01 -0.17 -0.04 3.23 2.94 1xk5A1 TRP 191 HB3 -0.51 0.05 0.04 -0.04 3.23 2.76 1xk5A1 TRP 191 HD1 0.46 0.01 -0.32 -0.04 7.22 7.32 1xk5A1 TRP 191 HE1 0.23 0.03 -0.06 -0.04 10.20 10.36 1xk5A1 TRP 191 HE3 0.14 -0.02 -0.06 -0.04 7.59 7.62 1xk5A1 TRP 191 HZ2 0.02 0.09 -0.04 -0.04 7.44 7.47 1xk5A1 TRP 191 HZ3 0.04 -0.02 -0.07 -0.04 7.13 7.03 1xk5A1 TRP 191 HH2 -0.01 0.07 -0.04 -0.04 7.19 7.16 1xk5A1 ARG 192 H -0.56 0.13 -0.03 -0.55 8.46 7.45 1xk5A1 ARG 192 HA -0.21 0.16 0.18 -0.75 4.34 3.71 1xk5A1 ARG 192 HB2 0.24 0.10 -0.11 -0.04 1.90 2.09 1xk5A1 ARG 192 HB3 -0.01 0.01 0.20 -0.04 1.80 1.96 1xk5A1 ARG 192 HG2 -0.08 0.04 0.01 -0.04 1.67 1.59 1xk5A1 ARG 192 HG3 -0.55 -0.09 -0.08 -0.04 1.67 0.91 1xk5A1 ARG 192 HD2 0.76 0.01 -0.09 -0.04 3.22 3.86 1xk5A1 ARG 192 HD3 0.30 0.00 -0.02 -0.04 3.22 3.46 1xk5A1 GLY 193 H -0.06 0.25 -0.60 -0.55 8.43 7.48 1xk5A1 GLY 193 HA2 0.45 -0.12 0.23 -0.51 4.01 4.06 1xk5A1 GLY 193 HA3 0.00 0.32 0.68 -0.51 4.01 4.51 1xk5A1 HIS 194 H -0.13 0.74 -0.31 -0.55 8.41 8.16 1xk5A1 HIS 194 HA -0.03 0.12 0.69 -0.75 4.63 4.66 1xk5A1 HIS 194 HB2 -0.28 0.06 0.19 -0.04 3.26 3.20 1xk5A1 HIS 194 HB3 -0.08 -0.00 0.01 -0.04 3.20 3.08 1xk5A1 HIS 194 HD2 0.05 0.01 -0.01 -0.04 6.97 6.98 1xk5A1 HIS 194 HE1 0.19 -0.04 -0.01 -0.04 7.75 7.85 1xk5A1 PRO 195 HA -0.13 0.09 0.75 -0.51 4.44 4.63 1xk5A1 PRO 195 HB2 0.20 -0.09 0.10 -0.04 2.28 2.45 1xk5A1 PRO 195 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 1xk5A1 PRO 195 HG2 0.10 -0.02 0.15 -0.04 2.03 2.22 1xk5A1 PRO 195 HG3 0.08 0.03 0.12 -0.04 2.03 2.23 1xk5A1 PRO 195 HD2 0.12 0.05 0.32 -0.04 3.68 4.12 1xk5A1 PRO 195 HD3 0.08 0.40 0.31 -0.04 3.65 4.40 1xk5A1 PHE 196 H -0.09 1.02 0.42 -0.55 8.34 9.14 1xk5A1 PHE 196 HA -0.05 0.16 0.91 -0.75 4.62 4.89 1xk5A1 PHE 196 HB2 -0.18 0.07 -0.10 -0.04 3.15 2.90 1xk5A1 PHE 196 HB3 -0.04 -0.04 0.17 -0.04 3.06 3.11 1xk5A1 PHE 196 HD2 -0.15 0.19 -0.21 -0.04 7.28 7.07 1xk5A1 PHE 196 HE2 -1.05 -0.01 -0.13 -0.04 7.38 6.14 1xk5A1 PHE 196 HZ -1.73 -0.00 -0.07 -0.04 7.32 5.47 1xk5A1 TYR 197 H 0.31 0.11 0.11 -0.55 8.29 8.27 1xk5A1 TYR 197 HA 0.19 0.11 0.60 -0.75 4.56 4.70 1xk5A1 TYR 197 HB2 0.08 -0.07 0.15 -0.04 3.06 3.18 1xk5A1 TYR 197 HB3 0.15 0.15 0.12 -0.04 2.98 3.36 1xk5A1 TYR 197 HD2 0.12 0.08 0.12 -0.04 7.15 7.42 1xk5A1 TYR 197 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1xk5A1 ASP 198 H 0.18 0.08 -0.16 -0.55 8.40 7.96 1xk5A1 ASP 198 HA 0.08 0.15 0.60 -0.75 4.63 4.71 1xk5A1 ASP 198 HB2 0.02 0.02 0.01 -0.04 2.71 2.71 1xk5A1 ASP 198 HB3 -0.04 -0.00 0.15 -0.04 2.70 2.77 1xk5A1 CYS 199 H 0.10 0.33 -0.59 -0.55 8.50 7.79 1xk5A1 CYS 199 HA -0.10 0.09 0.82 -0.75 4.58 4.64 1xk5A1 CYS 199 HB2 0.00 0.16 0.07 -0.04 2.97 3.16 1xk5A1 CYS 199 HB3 -0.16 -0.04 0.03 -0.04 2.97 2.76 1xk5A1 GLN 200 H -0.05 0.03 0.15 -0.55 8.47 8.06 1xk5A1 GLN 200 HA 0.03 0.36 0.15 -0.75 4.36 4.15 1xk5A1 GLN 200 HB2 -0.01 0.27 0.24 -0.04 2.15 2.61 1xk5A1 GLN 200 HB3 0.00 0.12 0.20 -0.04 2.02 2.29 1xk5A1 GLN 200 HG2 -0.05 -0.02 0.17 -0.04 2.40 2.46 1xk5A1 GLN 200 HG3 0.04 -0.19 0.06 -0.04 2.39 2.25 1xk5A1 GLN 200 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1xk5A1 GLN 200 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.61 1xk5A1 THR 201 H -0.06 0.52 0.12 -0.55 8.28 8.31 1xk5A1 THR 201 HA -0.18 0.02 0.39 -0.75 4.39 3.86 1xk5A1 THR 201 HB -0.34 -0.00 0.06 -0.04 4.32 4.00 1xk5A1 THR 201 HG23 -0.09 0.13 0.13 -0.04 1.22 1.35 1xk5A1 ASP 202 H -0.12 0.50 -0.00 -0.55 8.40 8.23 1xk5A1 ASP 202 HA -0.09 0.06 0.37 -0.75 4.63 4.21 1xk5A1 ASP 202 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 1xk5A1 ASP 202 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.66 1xk5A1 PHE 203 H 0.09 0.37 -0.44 -0.55 8.34 7.81 1xk5A1 PHE 203 HA 0.01 0.08 0.58 -0.75 4.62 4.53 1xk5A1 PHE 203 HB2 -0.09 -0.05 0.06 -0.04 3.15 3.03 1xk5A1 PHE 203 HB3 -0.13 0.24 0.11 -0.04 3.06 3.24 1xk5A1 PHE 203 HD2 -0.25 0.03 -0.11 -0.04 7.28 6.91 1xk5A1 PHE 203 HE2 -0.86 0.02 -0.06 -0.04 7.38 6.43 1xk5A1 PHE 203 HZ -0.33 0.02 -0.04 -0.04 7.32 6.92 1xk5A1 ARG 204 H 0.08 0.43 -0.01 -0.55 8.46 8.41 1xk5A1 ARG 204 HA -0.08 0.02 0.39 -0.75 4.34 3.91 1xk5A1 ARG 204 HB2 -0.02 0.09 0.20 -0.04 1.90 2.13 1xk5A1 ARG 204 HB3 0.16 -0.12 0.04 -0.04 1.80 1.84 1xk5A1 ARG 204 HG2 0.09 -0.03 0.08 -0.04 1.67 1.77 1xk5A1 ARG 204 HG3 0.09 0.06 -0.05 -0.04 1.67 1.72 1xk5A1 ARG 204 HD2 0.12 -0.17 0.01 -0.04 3.22 3.14 1xk5A1 ARG 204 HD3 0.09 0.10 0.05 -0.04 3.22 3.43 1xk5A1 PHE 205 H 0.07 0.82 -0.05 -0.55 8.34 8.63 1xk5A1 PHE 205 HA -0.05 0.05 0.34 -0.75 4.62 4.21 1xk5A1 PHE 205 HB2 -0.05 0.02 0.04 -0.04 3.15 3.11 1xk5A1 PHE 205 HB3 -0.09 -0.02 -0.06 -0.04 3.06 2.85 1xk5A1 PHE 205 HD2 -0.09 -0.10 -0.12 -0.04 7.28 6.93 1xk5A1 PHE 205 HE2 -0.28 -0.04 -0.07 -0.04 7.38 6.95 1xk5A1 PHE 205 HZ -1.75 -0.04 -0.09 -0.04 7.32 5.40 1xk5A1 TYR 206 H 0.13 0.33 -0.46 -0.55 8.29 7.74 1xk5A1 TYR 206 HA -0.04 0.06 0.57 -0.75 4.56 4.40 1xk5A1 TYR 206 HB2 -0.06 0.22 0.19 -0.04 3.06 3.36 1xk5A1 TYR 206 HB3 -0.16 0.03 0.10 -0.04 2.98 2.91 1xk5A1 TYR 206 HD2 -0.10 0.01 -0.08 -0.04 7.15 6.94 1xk5A1 TYR 206 HE2 -0.06 -0.01 -0.02 -0.04 6.85 6.72 1xk5A1 TRP 207 H -0.05 0.72 -0.09 -0.55 7.97 8.00 1xk5A1 TRP 207 HA -0.24 0.01 0.40 -0.75 4.62 4.04 1xk5A1 TRP 207 HB2 -1.07 0.15 0.10 -0.04 3.23 2.36 1xk5A1 TRP 207 HB3 -0.33 0.07 0.03 -0.04 3.23 2.96 1xk5A1 TRP 207 HD1 -0.46 -0.01 -0.01 -0.04 7.22 6.70 1xk5A1 TRP 207 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.22 1xk5A1 TRP 207 HE3 -0.17 0.04 -0.29 -0.04 7.59 7.13 1xk5A1 TRP 207 HZ2 0.16 0.02 -0.03 -0.04 7.44 7.54 1xk5A1 TRP 207 HZ3 -1.64 -0.04 -0.09 -0.04 7.13 5.32 1xk5A1 TRP 207 HH2 -0.63 -0.00 -0.08 -0.04 7.19 6.44 1xk5A1 MET 208 H 0.03 0.39 -0.46 -0.55 8.47 7.88 1xk5A1 MET 208 HA -0.27 0.04 0.81 -0.75 4.52 4.34 1xk5A1 MET 208 HB2 -0.01 -0.07 0.00 -0.04 2.15 2.02 1xk5A1 MET 208 HB3 0.11 -0.02 -0.07 -0.04 2.03 2.01 1xk5A1 MET 208 HG2 0.07 0.16 0.07 -0.04 2.63 2.89 1xk5A1 MET 208 HG3 -0.04 0.09 -0.19 -0.04 2.56 2.38 1xk5A1 MET 208 HE3 -0.06 0.03 -0.27 -0.04 2.10 1.76 1xk5A1 HIS 209 H -0.10 0.27 -0.27 -0.55 8.41 7.77 1xk5A1 HIS 209 HA -0.21 0.05 0.45 -0.75 4.63 4.16 1xk5A1 HIS 209 HB2 -0.33 0.10 0.19 -0.04 3.26 3.18 1xk5A1 HIS 209 HB3 -0.57 0.16 0.23 -0.04 3.20 2.98 1xk5A1 HIS 209 HD2 -0.22 0.01 0.07 -0.04 6.97 6.78 1xk5A1 HIS 209 HE1 -0.22 -0.04 -0.01 -0.04 7.75 7.43 1xk5A1 SER 210 H -0.34 0.10 -0.46 -0.55 8.46 7.22 1xk5A1 SER 210 HA -0.37 0.25 0.99 -0.75 4.49 4.61 1xk5A1 SER 210 HB2 -0.23 -0.03 0.02 -0.04 3.95 3.66 1xk5A1 SER 210 HB3 -0.21 0.00 -0.08 -0.04 3.93 3.61 1xk5A1 LYS 211 H -0.64 0.26 -0.03 -0.55 8.42 7.45 1xk5A1 LYS 211 HA -0.48 0.12 0.64 -0.75 4.32 3.84 1xk5A1 LYS 211 HB2 -1.43 0.16 0.21 -0.04 1.87 0.78 1xk5A1 LYS 211 HB3 -1.35 -0.06 0.02 -0.04 1.79 0.36 1xk5A1 LYS 211 HG2 -1.70 0.02 0.06 -0.04 1.46 -0.20 1xk5A1 LYS 211 HG3 -3.40 -0.03 0.03 -0.04 1.46 -1.99 1xk5A1 LYS 211 HD2 -0.43 -0.02 0.02 -0.04 1.69 1.21 1xk5A1 LYS 211 HD3 -0.50 0.03 -0.06 -0.04 1.68 1.10 1xk5A1 LYS 211 HE2 -0.50 -0.01 -0.04 -0.04 2.99 2.40 1xk5A1 LYS 211 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.71 1xk5A1 LEU 212 H -0.33 0.29 -0.12 -0.55 8.37 7.66 1xk5A1 LEU 212 HA 0.03 0.03 0.43 -0.75 4.35 4.08 1xk5A1 LEU 212 HB2 -0.09 0.20 0.09 -0.04 1.64 1.81 1xk5A1 LEU 212 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1xk5A1 LEU 212 HG -0.11 -0.03 0.08 -0.04 1.64 1.53 1xk5A1 LEU 212 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 1xk5A1 LEU 212 HD23 0.24 -0.02 -0.07 -0.04 0.89 1.01 1xk5A1 PRO 213 HA -0.03 0.08 0.43 -0.51 4.44 4.41 1xk5A1 PRO 213 HB2 -0.14 0.08 -0.04 -0.04 2.28 2.13 1xk5A1 PRO 213 HB3 -0.09 -0.01 0.06 -0.04 2.02 1.94 1xk5A1 PRO 213 HG2 -0.23 0.20 0.04 -0.04 2.03 2.00 1xk5A1 PRO 213 HG3 -0.11 -0.02 0.01 -0.04 2.03 1.87 1xk5A1 PRO 213 HD2 -0.24 0.05 -0.54 -0.04 3.68 2.91 1xk5A1 PRO 213 HD3 -0.16 0.13 -0.04 -0.04 3.65 3.54 1xk5A1 GLU 214 H -0.11 0.20 -0.64 -0.55 8.60 7.50 1xk5A1 GLU 214 HA -0.04 0.02 0.36 -0.75 4.29 3.88 1xk5A1 GLU 214 HB2 -0.09 0.19 0.08 -0.04 2.09 2.24 1xk5A1 GLU 214 HB3 -0.02 -0.10 0.09 -0.04 1.99 1.92 1xk5A1 GLU 214 HG2 -0.07 -0.08 0.03 -0.04 2.34 2.18 1xk5A1 GLU 214 HG3 -0.15 0.23 0.08 -0.04 2.34 2.46 1xk5A1 GLU 215 H 0.04 0.42 -0.62 -0.55 8.60 7.89 1xk5A1 GLU 215 HA 0.06 0.02 0.77 -0.75 4.29 4.39 1xk5A1 GLU 215 HB2 0.14 0.24 0.19 -0.04 2.09 2.62 1xk5A1 GLU 215 HB3 0.08 -0.16 0.05 -0.04 1.99 1.92 1xk5A1 GLU 215 HG2 0.12 0.01 0.12 -0.04 2.34 2.55 1xk5A1 GLU 215 HG3 0.06 -0.03 0.07 -0.04 2.34 2.40 1xk5A1 GLU 216 H 0.03 0.14 0.12 -0.55 8.60 8.33 1xk5A1 GLU 216 HA 0.02 0.10 0.29 -0.75 4.29 3.94 1xk5A1 GLU 216 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1xk5A1 GLU 216 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 1xk5A1 GLU 216 HG2 0.02 0.08 0.05 -0.04 2.34 2.44 1xk5A1 GLU 216 HG3 0.02 -0.63 0.10 -0.04 2.34 1.80 1xk5A1 GLY 217 H 0.03 0.07 -0.01 -0.55 8.43 7.98 1xk5A1 GLY 217 HA2 0.03 0.25 0.91 -0.51 4.01 4.69 1xk5A1 GLY 217 HA3 0.03 -0.02 0.34 -0.51 4.01 3.86 1xk5A1 LEU 218 H 0.06 0.50 -0.37 -0.55 8.37 8.01 1xk5A1 LEU 218 HA 0.11 -0.04 0.38 -0.75 4.35 4.04 1xk5A1 LEU 218 HB2 0.08 0.01 0.06 -0.04 1.64 1.75 1xk5A1 LEU 218 HB3 0.10 0.14 0.07 -0.04 1.64 1.91 1xk5A1 LEU 218 HG 0.22 0.03 0.00 -0.04 1.64 1.85 1xk5A1 LEU 218 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 1xk5A1 LEU 218 HD23 0.14 0.01 -0.01 -0.04 0.89 0.99 1xk5A1 GLY 219 H 0.07 0.14 -0.27 -0.55 8.43 7.83 1xk5A1 GLY 219 HA2 0.10 0.11 0.51 -0.51 4.01 4.21 1xk5A1 GLY 219 HA3 0.06 -0.00 0.29 -0.51 4.01 3.85 1xk5A1 GLU 220 H 0.07 0.56 -0.41 -0.55 8.60 8.28 1xk5A1 GLU 220 HA 0.04 0.15 0.92 -0.75 4.29 4.64 1xk5A1 GLU 220 HB2 0.02 0.03 0.01 -0.04 2.09 2.11 1xk5A1 GLU 220 HB3 0.03 -0.00 -0.10 -0.04 1.99 1.87 1xk5A1 GLU 220 HG2 0.04 -0.10 0.00 -0.04 2.34 2.24 1xk5A1 GLU 220 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1xk5A1 LYS 221 H 0.02 0.08 0.13 -0.55 8.42 8.09 1xk5A1 LYS 221 HA 0.02 0.29 0.47 -0.75 4.32 4.35 1xk5A1 LYS 221 HB2 -0.01 0.05 0.13 -0.04 1.87 1.99 1xk5A1 LYS 221 HB3 -0.01 -0.10 0.15 -0.04 1.79 1.79 1xk5A1 LYS 221 HG2 -0.04 -0.12 -0.21 -0.04 1.46 1.05 1xk5A1 LYS 221 HG3 -0.08 0.20 0.15 -0.04 1.46 1.68 1xk5A1 LYS 221 HD2 -0.07 0.07 0.07 -0.04 1.69 1.72 1xk5A1 LYS 221 HD3 -0.04 -0.08 0.01 -0.04 1.68 1.53 1xk5A1 LYS 221 HE2 -0.07 -0.09 -0.03 -0.04 2.99 2.76 1xk5A1 LYS 221 HE3 -0.16 0.08 0.06 -0.04 2.99 2.93 1xk5A1 THR 222 H 0.02 0.78 0.10 -0.55 8.28 8.62 1xk5A1 THR 222 HA 0.00 0.10 0.58 -0.75 4.39 4.31 1xk5A1 THR 222 HB 0.03 0.25 -0.29 -0.04 4.32 4.27 1xk5A1 THR 222 HG23 0.02 -0.12 -0.14 -0.04 1.22 0.95 1xk5A1 LYS 223 H 0.00 0.18 0.09 -0.55 8.42 8.14 1xk5A1 LYS 223 HA -0.00 0.09 0.33 -0.75 4.32 3.99 1xk5A1 LYS 223 HB2 0.01 0.04 -0.02 -0.04 1.87 1.85 1xk5A1 LYS 223 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1xk5A1 LYS 223 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 1xk5A1 LYS 223 HG3 0.00 0.00 0.13 -0.04 1.46 1.56 1xk5A1 LYS 223 HD2 0.01 -0.64 0.01 -0.04 1.69 1.03 1xk5A1 LYS 223 HD3 0.01 0.07 -0.05 -0.04 1.68 1.67 1xk5A1 LYS 223 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1xk5A1 LYS 223 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xk5A1 LEU 224 H 0.02 0.03 -0.30 -0.55 8.37 7.57 1xk5A1 LEU 224 HA 0.03 0.15 0.70 -0.75 4.35 4.47 1xk5A1 LEU 224 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 1xk5A1 LEU 224 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 1xk5A1 LEU 224 HG 0.01 -0.01 -0.06 -0.04 1.64 1.53 1xk5A1 LEU 224 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1xk5A1 LEU 224 HD23 -0.00 0.01 0.08 -0.04 0.89 0.93 1xk5A1 ASN 225 H 0.05 0.13 -0.46 -0.55 8.53 7.70 1xk5A1 ASN 225 HA 0.17 0.24 0.80 -0.75 4.76 5.22 1xk5A1 ASN 225 HB2 0.08 -0.14 -0.20 -0.04 2.88 2.57 1xk5A1 ASN 225 HB3 0.09 0.11 0.15 -0.04 2.79 3.09 1xk5A1 ASN 225 HD21 0.27 0.13 0.08 -0.04 7.03 7.46 1xk5A1 ASN 225 HD22 0.14 0.42 0.04 -0.04 7.74 8.30 1xk5A1 PRO 226 HA -0.12 -0.01 0.50 -0.51 4.44 4.31 1xk5A1 PRO 226 HB2 -0.62 -0.01 -0.01 -0.04 2.28 1.60 1xk5A1 PRO 226 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 1xk5A1 PRO 226 HG2 0.22 0.00 0.09 -0.04 2.03 2.29 1xk5A1 PRO 226 HG3 0.13 -0.06 0.08 -0.04 2.03 2.14 1xk5A1 PRO 226 HD2 0.24 0.50 0.02 -0.04 3.68 4.40 1xk5A1 PRO 226 HD3 0.08 0.14 -0.20 -0.04 3.65 3.63 1xk5A1 PHE 227 H 0.32 0.15 -0.20 -0.55 8.34 8.06 1xk5A1 PHE 227 HA 0.07 0.29 1.00 -0.75 4.62 5.22 1xk5A1 PHE 227 HB2 0.34 -0.06 -0.02 -0.04 3.15 3.38 1xk5A1 PHE 227 HB3 0.18 0.03 -0.14 -0.04 3.06 3.09 1xk5A1 PHE 227 HD2 -0.28 0.05 -0.09 -0.04 7.28 6.92 1xk5A1 PHE 227 HE2 -0.25 -0.03 -0.07 -0.04 7.38 6.99 1xk5A1 PHE 227 HZ -0.20 -0.02 -0.07 -0.04 7.32 7.00 1xk5A1 LYS 228 H 0.13 0.43 0.21 -0.55 8.42 8.63 1xk5A1 LYS 228 HA 0.21 0.27 0.46 -0.75 4.32 4.50 1xk5A1 LYS 228 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1xk5A1 LYS 228 HB3 0.03 0.03 -0.13 -0.04 1.79 1.68 1xk5A1 LYS 228 HG2 0.06 -0.08 -0.63 -0.04 1.46 0.78 1xk5A1 LYS 228 HG3 0.05 0.00 -0.13 -0.04 1.46 1.34 1xk5A1 LYS 228 HD2 0.02 0.20 0.02 -0.04 1.69 1.89 1xk5A1 LYS 228 HD3 0.02 -0.21 0.08 -0.04 1.68 1.53 1xk5A1 LYS 228 HE2 0.00 0.04 0.04 -0.04 2.99 3.04 1xk5A1 LYS 228 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1xk5A1 PHE 229 H 0.30 0.67 0.22 -0.55 8.34 8.97 1xk5A1 PHE 229 HA 0.11 0.28 0.86 -0.75 4.62 5.13 1xk5A1 PHE 229 HB2 0.12 0.03 0.10 -0.04 3.15 3.36 1xk5A1 PHE 229 HB3 0.12 -0.06 -0.06 -0.04 3.06 3.03 1xk5A1 PHE 229 HD2 0.16 0.09 -0.15 -0.04 7.28 7.35 1xk5A1 PHE 229 HE2 0.13 -0.03 -0.15 -0.04 7.38 7.29 1xk5A1 PHE 229 HZ -0.24 -0.06 -0.19 -0.04 7.32 6.79 1xk5A1 VAL 230 H -0.03 0.40 0.02 -0.55 8.24 8.08 1xk5A1 VAL 230 HA 0.11 0.16 0.89 -0.75 4.13 4.54 1xk5A1 VAL 230 HB -0.14 -0.06 -0.03 -0.04 2.12 1.85 1xk5A1 VAL 230 HG13 0.23 0.03 -0.17 -0.04 0.97 1.01 1xk5A1 VAL 230 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1xk5A1 GLY 231 H 0.09 0.16 0.07 -0.55 8.43 8.21 1xk5A1 GLY 231 HA2 0.10 0.01 0.51 -0.51 4.01 4.12 1xk5A1 GLY 231 HA3 0.04 0.07 0.27 -0.51 4.01 3.89 1xk5A1 LEU 232 H 0.04 0.60 0.30 -0.55 8.37 8.76 1xk5A1 LEU 232 HA 0.15 0.03 0.61 -0.75 4.35 4.39 1xk5A1 LEU 232 HB2 -0.06 0.04 0.13 -0.04 1.64 1.72 1xk5A1 LEU 232 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 1xk5A1 LEU 232 HG 0.12 -0.04 -0.12 -0.04 1.64 1.56 1xk5A1 LEU 232 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1xk5A1 LEU 232 HD23 -0.14 0.05 0.03 -0.04 0.89 0.79 1xk5A1 LYS 233 H 0.11 0.09 0.19 -0.55 8.42 8.25 1xk5A1 LYS 233 HA -0.18 0.11 0.65 -0.75 4.32 4.15 1xk5A1 LYS 233 HB2 0.04 -0.04 0.12 -0.04 1.87 1.94 1xk5A1 LYS 233 HB3 -0.49 0.05 0.04 -0.04 1.79 1.35 1xk5A1 LYS 233 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1xk5A1 LYS 233 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1xk5A1 LYS 233 HD2 0.04 0.01 0.02 -0.04 1.69 1.73 1xk5A1 LYS 233 HD3 0.14 -0.02 0.06 -0.04 1.68 1.82 1xk5A1 LYS 233 HE2 0.12 -0.00 -0.00 -0.04 2.99 3.06 1xk5A1 LYS 233 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1xk5A1 ASN 234 H -0.39 0.18 0.22 -0.55 8.53 7.99 1xk5A1 ASN 234 HA -0.03 0.29 0.98 -0.75 4.76 5.25 1xk5A1 ASN 234 HB2 0.07 -0.02 -0.08 -0.04 2.88 2.82 1xk5A1 ASN 234 HB3 -0.29 0.04 -0.11 -0.04 2.79 2.39 1xk5A1 ASN 234 HD21 -0.10 -0.02 -0.08 -0.04 7.03 6.79 1xk5A1 ASN 234 HD22 -0.24 0.09 -0.02 -0.04 7.74 7.53 1xk5A1 PHE 235 H 0.32 0.62 0.36 -0.55 8.34 9.08 1xk5A1 PHE 235 HA 0.03 0.18 0.94 -0.75 4.62 5.01 1xk5A1 PHE 235 HB2 0.05 0.03 -0.00 -0.04 3.15 3.18 1xk5A1 PHE 235 HB3 0.04 -0.03 0.14 -0.04 3.06 3.17 1xk5A1 PHE 235 HD2 0.03 0.10 -0.02 -0.04 7.28 7.36 1xk5A1 PHE 235 HE2 0.07 0.02 -0.07 -0.04 7.38 7.35 1xk5A1 PHE 235 HZ 0.21 -0.00 -0.07 -0.04 7.32 7.42 1xk5A1 PRO 236 HA 0.15 0.22 0.63 -0.51 4.44 4.94 1xk5A1 PRO 236 HB2 0.11 -0.14 0.10 -0.04 2.28 2.31 1xk5A1 PRO 236 HB3 0.10 0.11 0.20 -0.04 2.02 2.39 1xk5A1 PRO 236 HG2 0.09 0.02 0.11 -0.04 2.03 2.21 1xk5A1 PRO 236 HG3 0.09 0.09 0.07 -0.04 2.03 2.24 1xk5A1 PRO 236 HD2 0.20 0.06 0.24 -0.04 3.68 4.13 1xk5A1 PRO 236 HD3 0.14 0.19 0.26 -0.04 3.65 4.20 1xk5A1 CYS 237 H 0.16 0.35 0.19 -0.55 8.50 8.65 1xk5A1 CYS 237 HA 0.16 0.23 0.85 -0.75 4.58 5.08 1xk5A1 CYS 237 HB2 0.22 0.16 -0.13 -0.04 2.97 3.18 1xk5A1 CYS 237 HB3 0.18 -0.04 -0.02 -0.04 2.97 3.05 1xk5A1 THR 238 H 0.09 0.04 -0.18 -0.55 8.28 7.69 1xk5A1 THR 238 HA 0.05 0.13 0.53 -0.75 4.39 4.35 1xk5A1 THR 238 HB 0.04 0.03 0.15 -0.04 4.32 4.49 1xk5A1 THR 238 HG23 0.06 0.02 0.10 -0.04 1.22 1.36 1xk5A1 PRO 239 HA 0.02 0.17 0.40 -0.51 4.44 4.51 1xk5A1 PRO 239 HB2 0.01 -0.05 0.10 -0.04 2.28 2.31 1xk5A1 PRO 239 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1xk5A1 PRO 239 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 1xk5A1 PRO 239 HG3 0.01 0.16 0.11 -0.04 2.03 2.26 1xk5A1 PRO 239 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 1xk5A1 PRO 239 HD3 0.02 0.17 0.26 -0.04 3.65 4.06 1xk5A1 GLU 240 H 0.02 0.10 -0.15 -0.55 8.60 8.03 1xk5A1 GLU 240 HA 0.01 0.12 0.35 -0.75 4.29 4.02 1xk5A1 GLU 240 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 1xk5A1 GLU 240 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 1xk5A1 GLU 240 HG2 0.02 0.05 0.01 -0.04 2.34 2.37 1xk5A1 GLU 240 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1xk5A1 SER 241 H 0.04 0.03 -0.33 -0.55 8.46 7.66 1xk5A1 SER 241 HA 0.04 0.04 0.42 -0.75 4.49 4.24 1xk5A1 SER 241 HB2 0.08 -0.11 0.05 -0.04 3.95 3.94 1xk5A1 SER 241 HB3 0.08 0.11 -0.07 -0.04 3.93 4.01 1xk5A1 LEU 242 H 0.04 0.65 -0.17 -0.55 8.37 8.35 1xk5A1 LEU 242 HA -0.00 -0.01 0.28 -0.75 4.35 3.87 1xk5A1 LEU 242 HB2 0.04 0.10 0.01 -0.04 1.64 1.75 1xk5A1 LEU 242 HB3 0.03 0.02 -0.14 -0.04 1.64 1.50 1xk5A1 LEU 242 HG 0.11 -0.05 -0.08 -0.04 1.64 1.58 1xk5A1 LEU 242 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 1xk5A1 LEU 242 HD23 0.07 0.02 -0.19 -0.04 0.89 0.75 1xk5A1 CYS 243 H 0.01 0.36 -0.51 -0.55 8.50 7.81 1xk5A1 CYS 243 HA -0.01 0.03 0.43 -0.75 4.58 4.29 1xk5A1 CYS 243 HB2 0.00 0.10 0.14 -0.04 2.97 3.17 1xk5A1 CYS 243 HB3 -0.00 -0.06 -0.08 -0.04 2.97 2.79 1xk5A1 ASP 244 H -0.01 0.44 -0.08 -0.55 8.40 8.20 1xk5A1 ASP 244 HA -0.03 -0.00 0.38 -0.75 4.63 4.23 1xk5A1 ASP 244 HB2 -0.02 0.10 0.27 -0.04 2.71 3.02 1xk5A1 ASP 244 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 1xk5A1 VAL 245 H -0.13 0.61 -0.02 -0.55 8.24 8.14 1xk5A1 VAL 245 HA -0.25 -0.00 0.32 -0.75 4.13 3.45 1xk5A1 VAL 245 HB -0.43 -0.04 -0.04 -0.04 2.12 1.56 1xk5A1 VAL 245 HG13 -0.88 0.03 -0.04 -0.04 0.97 0.04 1xk5A1 VAL 245 HG23 -0.14 0.03 -0.04 -0.04 0.95 0.76 1xk5A1 LEU 246 H -0.06 0.53 -0.27 -0.55 8.37 8.03 1xk5A1 LEU 246 HA 0.00 -0.03 0.31 -0.75 4.35 3.88 1xk5A1 LEU 246 HB2 -0.01 0.12 0.13 -0.04 1.64 1.83 1xk5A1 LEU 246 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 1xk5A1 LEU 246 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 1xk5A1 LEU 246 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1xk5A1 LEU 246 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1xk5A1 SER 247 H -0.03 0.42 -0.75 -0.55 8.46 7.56 1xk5A1 SER 247 HA -0.00 0.11 0.87 -0.75 4.49 4.71 1xk5A1 SER 247 HB2 -0.02 -0.13 0.14 -0.04 3.95 3.90 1xk5A1 SER 247 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 1xk5A1 MET 248 H -0.01 0.52 -0.09 -0.55 8.47 8.34 1xk5A1 MET 248 HA -0.17 0.04 0.65 -0.75 4.52 4.29 1xk5A1 MET 248 HB2 -0.20 0.17 0.13 -0.04 2.15 2.21 1xk5A1 MET 248 HB3 -0.70 -0.03 0.01 -0.04 2.03 1.27 1xk5A1 MET 248 HG2 -0.15 -0.06 -0.02 -0.04 2.63 2.37 1xk5A1 MET 248 HG3 -0.13 0.28 -0.13 -0.04 2.56 2.54 1xk5A1 MET 248 HE3 -0.17 -0.00 -0.01 -0.04 2.10 1.87 1xk5A1 ASP 249 H -0.36 0.14 0.18 -0.55 8.40 7.81 1xk5A1 ASP 249 HA -0.14 0.15 0.89 -0.75 4.63 4.78 1xk5A1 ASP 249 HB2 -0.18 -0.04 0.14 -0.04 2.71 2.60 1xk5A1 ASP 249 HB3 -0.15 0.02 -0.05 -0.04 2.70 2.48 1xk5A1 PHE 250 H 0.00 0.18 0.18 -0.55 8.34 8.15 1xk5A1 PHE 250 HA -0.33 0.26 0.99 -0.75 4.62 4.79 1xk5A1 PHE 250 HB2 -0.48 0.05 0.08 -0.04 3.15 2.76 1xk5A1 PHE 250 HB3 -1.45 0.00 0.03 -0.04 3.06 1.60 1xk5A1 PHE 250 HD2 -0.16 0.01 -0.07 -0.04 7.28 7.02 1xk5A1 PHE 250 HE2 0.03 0.10 -0.08 -0.04 7.38 7.39 1xk5A1 PHE 250 HZ -0.22 -0.01 -0.06 -0.04 7.32 6.99 1xk5A1 PRO 251 HA -0.07 0.11 0.51 -0.51 4.44 4.47 1xk5A1 PRO 251 HB2 0.07 0.02 0.16 -0.04 2.28 2.49 1xk5A1 PRO 251 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1xk5A1 PRO 251 HG2 -0.04 0.02 -0.09 -0.04 2.03 1.88 1xk5A1 PRO 251 HG3 0.04 0.06 0.04 -0.04 2.03 2.12 1xk5A1 PRO 251 HD2 -0.56 0.09 0.17 -0.04 3.68 3.33 1xk5A1 PRO 251 HD3 -0.20 0.18 0.18 -0.04 3.65 3.76 1xk5A1 PHE 252 H -0.43 0.23 -0.76 -0.55 8.34 6.83 1xk5A1 PHE 252 HA 0.02 0.11 0.54 -0.75 4.62 4.53 1xk5A1 PHE 252 HB2 -0.11 -0.05 0.01 -0.04 3.15 2.96 1xk5A1 PHE 252 HB3 -0.06 0.13 -0.16 -0.04 3.06 2.93 1xk5A1 PHE 252 HD2 -0.41 0.01 -0.57 -0.04 7.28 6.27 1xk5A1 PHE 252 HE2 -0.34 0.02 -0.22 -0.04 7.38 6.80 1xk5A1 PHE 252 HZ -0.17 0.11 -0.12 -0.04 7.32 7.10 1xk5A1 GLU 253 H 0.17 0.12 0.10 -0.55 8.60 8.44 1xk5A1 GLU 253 HA 0.11 0.12 0.61 -0.75 4.29 4.38 1xk5A1 GLU 253 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 1xk5A1 GLU 253 HB3 0.06 -0.09 0.19 -0.04 1.99 2.11 1xk5A1 GLU 253 HG2 0.06 0.22 -0.22 -0.04 2.34 2.36 1xk5A1 GLU 253 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1xk5A1 VAL 254 H 0.12 0.17 0.18 -0.55 8.24 8.16 1xk5A1 VAL 254 HA 0.08 0.08 0.34 -0.75 4.13 3.88 1xk5A1 VAL 254 HB -0.08 0.02 0.03 -0.04 2.12 2.05 1xk5A1 VAL 254 HG13 0.02 0.00 0.08 -0.04 0.97 1.03 1xk5A1 VAL 254 HG23 -0.15 0.01 -0.23 -0.04 0.95 0.54 1xk5A1 ASP 255 H -0.06 0.85 0.35 -0.55 8.40 8.99 1xk5A1 ASP 255 HA 0.05 0.10 0.76 -0.75 4.63 4.79 1xk5A1 ASP 255 HB2 0.04 -0.09 -0.20 -0.04 2.71 2.42 1xk5A1 ASP 255 HB3 0.13 0.08 -0.15 -0.04 2.70 2.72 1xk5A1 GLY 256 H -0.08 0.33 0.27 -0.55 8.43 8.41 1xk5A1 GLY 256 HA2 -0.48 0.10 0.55 -0.51 4.01 3.68 1xk5A1 GLY 256 HA3 -1.22 0.02 0.32 -0.51 4.01 2.62 1xk5A1 LEU 257 H -0.77 0.64 0.33 -0.55 8.37 8.01 1xk5A1 LEU 257 HA -0.23 0.31 1.12 -0.75 4.35 4.79 1xk5A1 LEU 257 HB2 -0.22 -0.04 0.00 -0.04 1.64 1.34 1xk5A1 LEU 257 HB3 -0.43 0.02 -0.08 -0.04 1.64 1.11 1xk5A1 LEU 257 HG -0.25 -0.00 -0.15 -0.04 1.64 1.20 1xk5A1 LEU 257 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 1xk5A1 LEU 257 HD23 -0.23 0.01 -0.28 -0.04 0.89 0.35 1xk5A1 LEU 258 H -0.07 0.72 0.38 -0.55 8.37 8.86 1xk5A1 LEU 258 HA 0.21 0.36 1.04 -0.75 4.35 5.20 1xk5A1 LEU 258 HB2 0.26 0.00 0.13 -0.04 1.64 1.99 1xk5A1 LEU 258 HB3 0.14 0.01 -0.05 -0.04 1.64 1.70 1xk5A1 LEU 258 HG 0.51 -0.06 -0.21 -0.04 1.64 1.83 1xk5A1 LEU 258 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.97 1xk5A1 LEU 258 HD23 0.24 0.03 -0.06 -0.04 0.89 1.05 1xk5A1 PHE 259 H 0.33 0.71 0.32 -0.55 8.34 9.14 1xk5A1 PHE 259 HA 0.33 0.28 1.07 -0.75 4.62 5.54 1xk5A1 PHE 259 HB2 0.21 -0.14 0.15 -0.04 3.15 3.33 1xk5A1 PHE 259 HB3 0.41 0.03 -0.05 -0.04 3.06 3.41 1xk5A1 PHE 259 HD2 0.08 0.03 -0.29 -0.04 7.28 7.06 1xk5A1 PHE 259 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 1xk5A1 PHE 259 HZ -0.06 0.00 -0.16 -0.04 7.32 7.07 1xk5A1 TYR 260 H 0.53 0.78 0.36 -0.55 8.29 9.41 1xk5A1 TYR 260 HA 0.09 0.26 1.10 -0.75 4.56 5.25 1xk5A1 TYR 260 HB2 0.14 0.00 0.03 -0.04 3.06 3.19 1xk5A1 TYR 260 HB3 -0.14 0.07 -0.06 -0.04 2.98 2.81 1xk5A1 TYR 260 HD2 0.11 0.04 -0.12 -0.04 7.15 7.14 1xk5A1 TYR 260 HE2 0.16 -0.01 -0.12 -0.04 6.85 6.84 1xk5A1 HIS 261 H -0.27 0.37 0.32 -0.55 8.41 8.29 1xk5A1 HIS 261 HA -1.38 0.21 0.84 -0.75 4.63 3.55 1xk5A1 HIS 261 HB2 -1.57 0.09 0.17 -0.04 3.26 1.90 1xk5A1 HIS 261 HB3 -0.54 -0.06 0.27 -0.04 3.20 2.83 1xk5A1 HIS 261 HD2 -0.40 0.02 0.00 -0.04 6.97 6.55 1xk5A1 HIS 261 HE1 -0.08 0.02 0.05 -0.04 7.75 7.70 1xk5A1 LYS 262 H -0.53 0.75 0.32 -0.55 8.42 8.41 1xk5A1 LYS 262 HA -0.14 0.01 0.35 -0.75 4.32 3.79 1xk5A1 LYS 262 HB2 -0.16 0.01 0.12 -0.04 1.87 1.80 1xk5A1 LYS 262 HB3 -0.07 -0.06 0.03 -0.04 1.79 1.65 1xk5A1 LYS 262 HG2 -0.05 -0.03 -0.14 -0.04 1.46 1.20 1xk5A1 LYS 262 HG3 -0.13 0.18 -0.34 -0.04 1.46 1.12 1xk5A1 LYS 262 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1xk5A1 LYS 262 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 1xk5A1 LYS 262 HE2 0.05 -0.02 -0.24 -0.04 2.99 2.74 1xk5A1 LYS 262 HE3 0.05 -0.01 -0.39 -0.04 2.99 2.59 1xk5A1 GLN 263 H 0.31 0.08 -0.15 -0.55 8.47 8.16 1xk5A1 GLN 263 HA 0.03 0.10 0.60 -0.75 4.36 4.34 1xk5A1 GLN 263 HB2 0.32 -0.03 0.11 -0.04 2.15 2.51 1xk5A1 GLN 263 HB3 0.03 0.03 -0.06 -0.04 2.02 1.98 1xk5A1 GLN 263 HG2 0.07 0.01 0.02 -0.04 2.40 2.45 1xk5A1 GLN 263 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 1xk5A1 GLN 263 HE21 0.02 0.03 0.00 -0.04 6.97 6.97 1xk5A1 GLN 263 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1xk5A1 THR 264 H -0.00 0.09 -0.10 -0.55 8.28 7.72 1xk5A1 THR 264 HA 0.02 -0.00 0.36 -0.75 4.39 4.02 1xk5A1 THR 264 HB -0.20 -0.10 0.16 -0.04 4.32 4.14 1xk5A1 THR 264 HG23 -0.07 0.08 0.10 -0.04 1.22 1.28 1xk5A1 HIS 265 H -0.01 -0.01 0.11 -0.55 8.41 7.96 1xk5A1 HIS 265 HA 0.03 0.51 0.65 -0.75 4.63 5.06 1xk5A1 HIS 265 HB2 0.08 0.42 0.31 -0.04 3.26 4.03 1xk5A1 HIS 265 HB3 0.02 -0.03 -0.23 -0.04 3.20 2.92 1xk5A1 HIS 265 HD2 0.06 0.09 -0.14 -0.04 6.97 6.94 1xk5A1 HIS 265 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 1xk5A1 TYR 266 H 0.30 0.72 0.32 -0.55 8.29 9.08 1xk5A1 TYR 266 HA 0.01 0.14 1.00 -0.75 4.56 4.96 1xk5A1 TYR 266 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 1xk5A1 TYR 266 HB3 -0.01 -0.07 0.23 -0.04 2.98 3.08 1xk5A1 TYR 266 HD2 0.12 0.02 -0.24 -0.04 7.15 7.02 1xk5A1 TYR 266 HE2 0.12 0.12 -0.10 -0.04 6.85 6.95 1xk5A1 SER 267 H -0.32 0.25 0.05 -0.55 8.46 7.89 1xk5A1 SER 267 HA 0.13 0.21 0.86 -0.75 4.49 4.94 1xk5A1 SER 267 HB2 -0.02 0.06 -0.04 -0.04 3.95 3.92 1xk5A1 SER 267 HB3 -0.07 -0.04 -0.18 -0.04 3.93 3.60 1xk5A1 PRO 268 HA 0.02 -0.06 -0.22 -0.51 4.44 3.67 1xk5A1 PRO 268 HB2 0.05 0.02 -0.06 -0.04 2.28 2.25 1xk5A1 PRO 268 HB3 0.09 -0.03 -0.43 -0.04 2.02 1.60 1xk5A1 PRO 268 HG2 0.13 0.06 0.04 -0.04 2.03 2.22 1xk5A1 PRO 268 HG3 0.31 0.17 -0.11 -0.04 2.03 2.35 1xk5A1 PRO 268 HD2 0.09 0.08 0.15 -0.04 3.68 3.96 1xk5A1 PRO 268 HD3 0.30 0.18 0.06 -0.04 3.65 4.15 1xk5A1 GLY 269 H -0.02 0.46 0.11 -0.55 8.43 8.43 1xk5A1 GLY 269 HA2 -0.02 -0.07 0.35 -0.51 4.01 3.76 1xk5A1 GLY 269 HA3 -0.02 0.23 0.84 -0.51 4.01 4.55 1xk5A1 SER 270 H -0.03 0.05 0.17 -0.55 8.46 8.11 1xk5A1 SER 270 HA -0.06 0.26 0.58 -0.75 4.49 4.51 1xk5A1 SER 270 HB2 -0.03 0.08 -0.03 -0.04 3.95 3.94 1xk5A1 SER 270 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.87 1xk5A1 THR 271 H -0.04 0.52 0.29 -0.55 8.28 8.49 1xk5A1 THR 271 HA -0.03 0.12 0.67 -0.75 4.39 4.40 1xk5A1 THR 271 HB -0.08 0.16 -0.15 -0.04 4.32 4.21 1xk5A1 THR 271 HG23 -0.11 0.04 -0.07 -0.04 1.22 1.04 1xk5A1 PRO 272 HA 0.08 0.17 0.58 -0.51 4.44 4.76 1xk5A1 PRO 272 HB2 0.09 0.02 0.05 -0.04 2.28 2.40 1xk5A1 PRO 272 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1xk5A1 PRO 272 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1xk5A1 PRO 272 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1xk5A1 PRO 272 HD2 -0.01 0.13 0.23 -0.04 3.68 3.98 1xk5A1 PRO 272 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 1xk5A1 LEU 273 H -0.00 0.12 -0.23 -0.55 8.37 7.71 1xk5A1 LEU 273 HA 0.13 0.11 0.53 -0.75 4.35 4.36 1xk5A1 LEU 273 HB2 -0.10 0.03 0.08 -0.04 1.64 1.60 1xk5A1 LEU 273 HB3 -0.17 -0.01 0.17 -0.04 1.64 1.59 1xk5A1 LEU 273 HG -0.39 -0.08 0.09 -0.04 1.64 1.22 1xk5A1 LEU 273 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.81 1xk5A1 LEU 273 HD23 -0.15 0.01 0.02 -0.04 0.89 0.72 1xk5A1 VAL 274 H 0.07 0.26 -0.78 -0.55 8.24 7.25 1xk5A1 VAL 274 HA -0.02 0.35 0.90 -0.75 4.13 4.61 1xk5A1 VAL 274 HB -0.12 0.03 -0.00 -0.04 2.12 1.99 1xk5A1 VAL 274 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.22 1xk5A1 VAL 274 HG23 -0.20 -0.03 -0.29 -0.04 0.95 0.39 1xk5A1 GLY 275 H 0.36 0.63 0.33 -0.55 8.43 9.20 1xk5A1 GLY 275 HA2 0.17 0.28 0.90 -0.51 4.01 4.85 1xk5A1 GLY 275 HA3 0.23 0.00 0.34 -0.51 4.01 4.07 1xk5A1 TRP 276 H 0.22 0.35 0.39 -0.55 7.97 8.38 1xk5A1 TRP 276 HA 0.03 0.37 1.05 -0.75 4.62 5.31 1xk5A1 TRP 276 HB2 -0.22 -0.01 -0.20 -0.04 3.23 2.76 1xk5A1 TRP 276 HB3 -0.43 -0.01 -0.18 -0.04 3.23 2.57 1xk5A1 TRP 276 HD1 -2.06 -0.07 -0.22 -0.04 7.22 4.82 1xk5A1 TRP 276 HE1 -0.59 -0.01 -0.13 -0.04 10.20 9.43 1xk5A1 TRP 276 HE3 -0.12 0.07 -0.18 -0.04 7.59 7.32 1xk5A1 TRP 276 HZ2 -0.12 0.03 -0.17 -0.04 7.44 7.14 1xk5A1 TRP 276 HZ3 -0.10 0.02 -0.27 -0.04 7.13 6.74 1xk5A1 TRP 276 HH2 -0.11 -0.01 -0.24 -0.04 7.19 6.79 1xk5A1 LEU 277 H -0.71 0.54 0.30 -0.55 8.37 7.95 1xk5A1 LEU 277 HA -0.13 0.05 0.66 -0.75 4.35 4.17 1xk5A1 LEU 277 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.60 1xk5A1 LEU 277 HB3 -0.09 0.11 -0.02 -0.04 1.64 1.59 1xk5A1 LEU 277 HG -0.02 -0.08 -0.28 -0.04 1.64 1.21 1xk5A1 LEU 277 HD13 -0.15 0.01 -0.15 -0.04 0.93 0.60 1xk5A1 LEU 277 HD23 0.14 0.10 0.16 -0.04 0.89 1.26 1xk5A1 ARG 278 H -0.16 0.11 0.16 -0.55 8.46 8.01 1xk5A1 ARG 278 HA -0.53 0.22 0.68 -0.75 4.34 3.95 1xk5A1 ARG 278 HB2 -0.65 -0.06 0.08 -0.04 1.90 1.23 1xk5A1 ARG 278 HB3 -0.90 0.08 0.10 -0.04 1.80 1.04 1xk5A1 ARG 278 HG2 0.16 -0.09 0.06 -0.04 1.67 1.76 1xk5A1 ARG 278 HG3 0.10 0.02 0.05 -0.04 1.67 1.80 1xk5A1 ARG 278 HD2 -0.05 0.17 0.15 -0.04 3.22 3.45 1xk5A1 ARG 278 HD3 -0.31 -0.04 0.04 -0.04 3.22 2.87 1xk5A1 PRO 279 HA -0.16 0.02 0.42 -0.51 4.44 4.20 1xk5A1 PRO 279 HB2 -0.05 0.42 0.10 -0.04 2.28 2.71 1xk5A1 PRO 279 HB3 -0.14 -0.05 0.06 -0.04 2.02 1.85 1xk5A1 PRO 279 HG2 -0.03 0.00 0.15 -0.04 2.03 2.11 1xk5A1 PRO 279 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 1xk5A1 PRO 279 HD2 -0.32 0.12 0.24 -0.04 3.68 3.68 1xk5A1 PRO 279 HD3 -0.28 0.09 0.11 -0.04 3.65 3.53 1xk5A1 TYR 280 H -0.37 0.14 -0.13 -0.55 8.29 7.39 1xk5A1 TYR 280 HA -0.01 0.11 0.40 -0.75 4.56 4.30 1xk5A1 TYR 280 HB2 -0.01 -0.03 -0.24 -0.04 3.06 2.74 1xk5A1 TYR 280 HB3 -0.01 0.13 -0.45 -0.04 2.98 2.61 1xk5A1 TYR 280 HD2 -0.00 0.05 -0.14 -0.04 7.15 7.02 1xk5A1 TYR 280 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 1xk5A1 MET 281 H -0.21 0.32 -1.06 -0.55 8.47 6.97 1xk5A1 MET 281 HA 0.03 0.18 0.98 -0.75 4.52 4.95 1xk5A1 MET 281 HB2 -0.15 0.32 0.08 -0.04 2.15 2.35 1xk5A1 MET 281 HB3 -0.04 -0.06 0.03 -0.04 2.03 1.92 1xk5A1 MET 281 HG2 0.03 0.03 -0.02 -0.04 2.63 2.63 1xk5A1 MET 281 HG3 -0.41 -0.04 -0.20 -0.04 2.56 1.87 1xk5A1 MET 281 HE3 0.12 0.02 0.02 -0.04 2.10 2.21 1xk5A1 VAL 282 H -0.06 0.41 0.06 -0.55 8.24 8.11 1xk5A1 VAL 282 HA -0.05 0.01 0.24 -0.75 4.13 3.57 1xk5A1 VAL 282 HB 0.01 -0.01 -0.04 -0.04 2.12 2.05 1xk5A1 VAL 282 HG13 0.01 0.09 0.07 -0.04 0.97 1.10 1xk5A1 VAL 282 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 1xk5A1 SER 283 H -0.00 0.16 -0.34 -0.55 8.46 7.73 1xk5A1 SER 283 HA -0.01 0.15 0.29 -0.75 4.49 4.17 1xk5A1 SER 283 HB2 0.01 -0.02 0.01 -0.04 3.95 3.92 1xk5A1 SER 283 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 1xk5A1 ASP 284 H -0.00 0.16 -0.13 -0.55 8.40 7.88 1xk5A1 ASP 284 HA -0.02 0.04 0.43 -0.75 4.63 4.33 1xk5A1 ASP 284 HB2 -0.00 0.06 0.20 -0.04 2.71 2.93 1xk5A1 ASP 284 HB3 -0.02 0.01 0.00 -0.04 2.70 2.66 1xk5A1 VAL 285 H -0.03 0.32 0.04 -0.55 8.24 8.02 1xk5A1 VAL 285 HA -0.05 0.03 0.42 -0.75 4.13 3.78 1xk5A1 VAL 285 HB -0.04 -0.08 0.12 -0.04 2.12 2.08 1xk5A1 VAL 285 HG13 -0.06 0.09 -0.06 -0.04 0.97 0.91 1xk5A1 VAL 285 HG23 -0.09 0.09 -0.10 -0.04 0.95 0.81 1xk5A1 LEU 286 H -0.06 0.65 -0.21 -0.55 8.37 8.20 1xk5A1 LEU 286 HA -0.11 0.11 0.75 -0.75 4.35 4.35 1xk5A1 LEU 286 HB2 -0.09 0.12 0.07 -0.04 1.64 1.70 1xk5A1 LEU 286 HB3 -0.07 -0.07 -0.07 -0.04 1.64 1.39 1xk5A1 LEU 286 HG -0.18 -0.03 -0.02 -0.04 1.64 1.37 1xk5A1 LEU 286 HD13 -0.31 0.01 -0.22 -0.04 0.93 0.38 1xk5A1 LEU 286 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.54 1xk5A1 GLY 287 H -0.04 0.30 -0.38 -0.55 8.43 7.77 1xk5A1 GLY 287 HA2 -0.03 0.08 0.41 -0.51 4.01 3.97 1xk5A1 GLY 287 HA3 -0.03 -0.09 0.34 -0.51 4.01 3.72 1xk5A1 VAL 288 H -0.02 0.32 0.02 -0.55 8.24 8.01 1xk5A1 VAL 288 HA -0.01 0.08 0.71 -0.75 4.13 4.16 1xk5A1 VAL 288 HB -0.00 -0.06 0.04 -0.04 2.12 2.06 1xk5A1 VAL 288 HG13 -0.02 0.10 -0.20 -0.04 0.97 0.81 1xk5A1 VAL 288 HG23 -0.01 -0.00 -0.35 -0.04 0.95 0.55 1xk5A1 ALA 289 H -0.00 0.08 0.10 -0.55 8.40 8.03 1xk5A1 ALA 289 HA -0.00 0.08 0.51 -0.75 4.34 4.17 1xk5A1 ALA 289 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1xk5A1 VAL 290 H 0.00 0.20 0.13 -0.55 8.24 8.02 1xk5A1 VAL 290 HA 0.00 0.19 0.69 -0.75 4.13 4.25 1xk5A1 VAL 290 HB 0.00 0.11 -0.07 -0.04 2.12 2.12 1xk5A1 VAL 290 HG13 0.00 0.01 -0.46 -0.04 0.97 0.48 1xk5A1 VAL 290 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 1xk5A1 PRO 291 HA -0.00 -0.07 0.44 -0.51 4.44 4.30 1xk5A1 PRO 291 HB2 -0.00 0.11 -0.07 -0.04 2.28 2.28 1xk5A1 PRO 291 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 1xk5A1 PRO 291 HG2 -0.01 0.34 0.03 -0.04 2.03 2.36 1xk5A1 PRO 291 HG3 -0.00 -0.06 -0.01 -0.04 2.03 1.92 1xk5A1 PRO 291 HD2 -0.00 0.15 0.10 -0.04 3.68 3.89 1xk5A1 PRO 291 HD3 -0.00 0.09 0.15 -0.04 3.65 3.84 1xk5A1 ALA 292 H 0.00 0.03 0.19 -0.55 8.40 8.08 1xk5A1 ALA 292 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1xk5A1 ALA 292 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1xk5A1 GLY 293 H 0.01 0.16 0.16 -0.55 8.43 8.22 1xk5A1 GLY 293 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 1xk5A1 GLY 293 HA3 0.01 0.26 0.63 -0.51 4.01 4.39 1xk5A1 PRO 294 HA 0.02 0.05 0.43 -0.51 4.44 4.42 1xk5A1 PRO 294 HB2 0.03 0.04 0.13 -0.04 2.28 2.45 1xk5A1 PRO 294 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1xk5A1 PRO 294 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 1xk5A1 PRO 294 HG3 0.01 0.01 0.13 -0.04 2.03 2.14 1xk5A1 PRO 294 HD2 0.01 0.22 0.18 -0.04 3.68 4.06 1xk5A1 PRO 294 HD3 0.01 0.11 0.24 -0.04 3.65 3.97 1xk5A1 LEU 295 H 0.04 0.20 -0.14 -0.55 8.37 7.92 1xk5A1 LEU 295 HA 0.06 0.05 0.41 -0.75 4.35 4.12 1xk5A1 LEU 295 HB2 0.04 0.23 0.06 -0.04 1.64 1.93 1xk5A1 LEU 295 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.55 1xk5A1 LEU 295 HG 0.06 -0.10 0.03 -0.04 1.64 1.60 1xk5A1 LEU 295 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 1xk5A1 LEU 295 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 1xk5A1 THR 296 H 0.04 0.34 -0.30 -0.55 8.28 7.81 1xk5A1 THR 296 HA 0.08 0.13 0.72 -0.75 4.39 4.57 1xk5A1 THR 296 HB 0.02 0.10 -0.13 -0.04 4.32 4.27 1xk5A1 THR 296 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1xk5A1 THR 297 H 0.05 0.33 -0.13 -0.55 8.28 7.98 1xk5A1 THR 297 HA 0.01 -0.06 0.50 -0.75 4.39 4.09 1xk5A1 THR 297 HB 0.01 0.13 0.17 -0.04 4.32 4.58 1xk5A1 THR 297 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 1xk5A1 LYS 298 H -0.03 0.06 0.24 -0.55 8.42 8.13 1xk5A1 LYS 298 HA -0.47 0.12 0.54 -0.75 4.32 3.75 1xk5A1 LYS 298 HB2 -0.06 -0.09 0.05 -0.04 1.87 1.72 1xk5A1 LYS 298 HB3 -0.09 0.04 0.10 -0.04 1.79 1.79 1xk5A1 LYS 298 HG2 0.14 0.24 0.12 -0.04 1.46 1.92 1xk5A1 LYS 298 HG3 0.04 0.05 0.19 -0.04 1.46 1.69 1xk5A1 LYS 298 HD2 0.01 -0.08 0.05 -0.04 1.69 1.63 1xk5A1 LYS 298 HD3 0.04 -0.03 0.06 -0.04 1.68 1.71 1xk5A1 LYS 298 HE2 0.07 0.12 0.08 -0.04 2.99 3.21 1xk5A1 LYS 298 HE3 0.03 0.01 0.06 -0.04 2.99 3.05 1xk5A1 PRO 299 HA -0.15 0.08 0.67 -0.51 4.44 4.54 1xk5A1 PRO 299 HB2 -0.12 0.02 0.01 -0.04 2.28 2.14 1xk5A1 PRO 299 HB3 -0.23 0.04 0.08 -0.04 2.02 1.87 1xk5A1 PRO 299 HG2 -0.18 -0.01 0.16 -0.04 2.03 1.96 1xk5A1 PRO 299 HG3 -0.31 0.01 0.09 -0.04 2.03 1.78 1xk5A1 PRO 299 HD2 -0.62 0.07 0.23 -0.04 3.68 3.32 1xk5A1 PRO 299 HD3 -1.42 0.20 0.18 -0.04 3.65 2.57 1xk5A1 ASP 300 H -0.07 0.21 0.07 -0.55 8.40 8.06 1xk5A1 ASP 300 HA -0.05 0.24 0.68 -0.75 4.63 4.76 1xk5A1 ASP 300 HB2 -0.05 0.06 -0.17 -0.04 2.71 2.51 1xk5A1 ASP 300 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67