============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 8 0.900 70.919 9.414 146.577 -99.200 -91.000 TYR 10 0.840 78.724 14.322 142.116 -99.200 -91.000 HIS 14 0.900 79.572 19.351 136.030 -99.200 -91.000 PHE 20 1.000 79.338 13.398 147.799 -99.200 -91.000 TRP 35 1.040 76.564 22.548 141.192 -99.200 -91.000 TRP6 35 1.020 77.405 20.343 141.092 -99.200 -91.000 TRP 36 1.040 75.164 23.906 149.209 -99.200 -91.000 TRP6 36 1.020 74.094 22.838 151.022 -99.200 -91.000 PHE 48 1.000 82.595 24.895 144.129 -99.200 -91.000 PHE 51 1.000 69.868 21.437 147.706 -99.200 -91.000 PHE 53 1.000 73.820 13.134 144.112 -99.200 -91.000 TRP 65 1.040 63.867 24.790 163.198 -99.200 -91.000 TRP6 65 1.020 63.999 22.437 163.009 -99.200 -91.000 PHE 66 1.000 63.834 18.365 168.329 -99.200 -91.000 PHE 67 1.000 60.891 25.043 171.307 -99.200 -91.000 HIS 86 0.900 49.942 36.770 160.919 -99.200 -91.000 PHE 89 1.000 58.874 26.858 162.146 -99.200 -91.000 PHE 101 1.000 61.255 13.556 165.485 -99.200 -91.000 PHE 108 1.000 43.893 36.561 162.108 -99.200 -91.000 HIS 118 0.900 48.863 21.008 167.538 -99.200 -91.000 TYR 119 0.840 49.582 21.105 159.271 -99.200 -91.000 PHE 129 1.000 62.055 12.331 160.096 -99.200 -91.000 TYR 130 0.840 55.005 10.999 154.416 -99.200 -91.000 PHE 137 1.000 60.623 17.937 152.765 -99.200 -91.000 HIS 141 0.900 68.762 20.399 160.788 -99.200 -91.000 HIS 146 0.900 59.002 22.229 150.329 -99.200 -91.000 TYR 147 0.840 56.246 21.657 154.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x27B1 MET 63 HA -0.04 -0.04 0.20 -0.75 4.52 3.88 1x27B1 MET 63 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 1x27B1 MET 63 HB3 -0.03 -0.03 -0.01 -0.04 2.03 1.92 1x27B1 MET 63 HG2 -0.03 -0.04 -0.37 -0.04 2.63 2.16 1x27B1 MET 63 HG3 -0.03 0.00 -0.04 -0.04 2.56 2.45 1x27B1 MET 63 HE3 -0.01 0.00 -0.06 -0.04 2.10 1.98 1x27B1 ASN 64 H -0.05 0.18 0.08 -0.55 8.53 8.20 1x27B1 ASN 64 HA -0.06 0.14 0.82 -0.75 4.76 4.91 1x27B1 ASN 64 HB2 -0.09 -0.13 0.30 -0.04 2.88 2.92 1x27B1 ASN 64 HB3 -0.10 0.00 0.07 -0.04 2.79 2.72 1x27B1 ASN 64 HD21 -0.09 0.02 -0.03 -0.04 7.03 6.89 1x27B1 ASN 64 HD22 -0.12 -0.04 -0.02 -0.04 7.74 7.52 1x27B1 LEU 65 H -0.04 0.21 0.14 -0.55 8.37 8.13 1x27B1 LEU 65 HA -0.02 0.31 0.97 -0.75 4.35 4.86 1x27B1 LEU 65 HB2 -0.03 0.04 -0.02 -0.04 1.64 1.59 1x27B1 LEU 65 HB3 -0.03 -0.13 -0.02 -0.04 1.64 1.43 1x27B1 LEU 65 HG -0.02 0.08 0.07 -0.04 1.64 1.73 1x27B1 LEU 65 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 1x27B1 LEU 65 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1x27B1 VAL 66 H -0.01 0.69 0.43 -0.55 8.24 8.80 1x27B1 VAL 66 HA 0.01 0.14 0.92 -0.75 4.13 4.45 1x27B1 VAL 66 HB 0.04 -0.01 -0.07 -0.04 2.12 2.04 1x27B1 VAL 66 HG13 0.18 -0.02 -0.40 -0.04 0.97 0.69 1x27B1 VAL 66 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 1x27B1 ILE 67 H -0.02 0.49 0.28 -0.55 8.25 8.45 1x27B1 ILE 67 HA -0.03 0.27 0.90 -0.75 4.18 4.56 1x27B1 ILE 67 HB -0.02 -0.05 -0.05 -0.04 1.89 1.73 1x27B1 ILE 67 HG12 -0.01 -0.05 -0.20 -0.04 1.49 1.19 1x27B1 ILE 67 HG13 0.00 0.03 -0.08 -0.04 1.21 1.12 1x27B1 ILE 67 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.86 1x27B1 ILE 67 HD13 -0.00 0.03 -0.14 -0.04 0.88 0.73 1x27B1 ALA 68 H -0.03 0.55 0.06 -0.55 8.40 8.44 1x27B1 ALA 68 HA -0.06 0.13 0.64 -0.75 4.34 4.30 1x27B1 ALA 68 HB3 0.16 0.02 -0.01 -0.04 1.41 1.53 1x27B1 LEU 69 H -0.09 0.83 0.41 -0.55 8.37 8.97 1x27B1 LEU 69 HA -0.17 0.06 0.54 -0.75 4.35 4.03 1x27B1 LEU 69 HB2 -0.51 0.08 -0.02 -0.04 1.64 1.15 1x27B1 LEU 69 HB3 -0.68 -0.05 -0.04 -0.04 1.64 0.83 1x27B1 LEU 69 HG -0.15 -0.02 -0.25 -0.04 1.64 1.18 1x27B1 LEU 69 HD13 -0.21 -0.00 -0.24 -0.04 0.93 0.44 1x27B1 LEU 69 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 1x27B1 HIS 70 H -0.08 0.30 0.12 -0.55 8.41 8.20 1x27B1 HIS 70 HA -0.06 0.15 0.83 -0.75 4.63 4.81 1x27B1 HIS 70 HB2 -0.71 0.02 -0.03 -0.04 3.26 2.50 1x27B1 HIS 70 HB3 -0.22 -0.01 0.14 -0.04 3.20 3.07 1x27B1 HIS 70 HD2 -0.13 0.07 0.00 -0.04 6.97 6.87 1x27B1 HIS 70 HE1 -0.28 0.01 -0.03 -0.04 7.75 7.41 1x27B1 SER 71 H 0.12 0.14 0.18 -0.55 8.46 8.35 1x27B1 SER 71 HA 0.14 0.13 0.64 -0.75 4.49 4.64 1x27B1 SER 71 HB2 0.05 0.01 0.12 -0.04 3.95 4.09 1x27B1 SER 71 HB3 0.03 0.11 0.13 -0.04 3.93 4.15 1x27B1 TYR 72 H -0.29 0.70 0.33 -0.55 8.29 8.48 1x27B1 TYR 72 HA -0.02 0.17 1.00 -0.75 4.56 4.95 1x27B1 TYR 72 HB2 -0.40 0.04 -0.15 -0.04 3.06 2.51 1x27B1 TYR 72 HB3 -1.51 -0.04 0.10 -0.04 2.98 1.50 1x27B1 TYR 72 HD2 -0.23 0.11 -0.06 -0.04 7.15 6.92 1x27B1 TYR 72 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.74 1x27B1 GLU 73 H -0.47 0.20 0.10 -0.55 8.60 7.87 1x27B1 GLU 73 HA -0.29 0.15 0.78 -0.75 4.29 4.17 1x27B1 GLU 73 HB2 -0.24 -0.03 0.10 -0.04 2.09 1.88 1x27B1 GLU 73 HB3 -0.21 0.11 -0.05 -0.04 1.99 1.80 1x27B1 GLU 73 HG2 -0.12 -0.06 -0.14 -0.04 2.34 1.98 1x27B1 GLU 73 HG3 -0.10 -0.00 -0.03 -0.04 2.34 2.18 1x27B1 PRO 74 HA -0.12 -0.05 0.27 -0.51 4.44 4.03 1x27B1 PRO 74 HB2 -0.06 0.02 0.01 -0.04 2.28 2.20 1x27B1 PRO 74 HB3 0.02 0.07 -0.07 -0.04 2.02 2.00 1x27B1 PRO 74 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 1x27B1 PRO 74 HG3 0.03 0.01 -0.30 -0.04 2.03 1.73 1x27B1 PRO 74 HD2 -0.13 0.09 0.17 -0.04 3.68 3.77 1x27B1 PRO 74 HD3 -0.17 0.19 0.26 -0.04 3.65 3.89 1x27B1 SER 75 H 0.04 0.01 0.19 -0.55 8.46 8.16 1x27B1 SER 75 HA -0.21 0.19 0.79 -0.75 4.49 4.51 1x27B1 SER 75 HB2 -0.07 -0.08 0.15 -0.04 3.95 3.91 1x27B1 SER 75 HB3 -0.54 -0.01 0.01 -0.04 3.93 3.34 1x27B1 HIS 76 H 0.04 0.03 0.12 -0.55 8.41 8.05 1x27B1 HIS 76 HA -0.06 0.24 0.94 -0.75 4.63 4.99 1x27B1 HIS 76 HB2 -0.26 0.05 -0.06 -0.04 3.26 2.95 1x27B1 HIS 76 HB3 -0.15 0.01 0.09 -0.04 3.20 3.10 1x27B1 HIS 76 HD2 -0.09 0.03 -0.04 -0.04 6.97 6.82 1x27B1 HIS 76 HE1 0.19 0.02 -0.03 -0.04 7.75 7.89 1x27B1 ASP 77 H 0.02 0.13 0.13 -0.55 8.40 8.15 1x27B1 ASP 77 HA 0.02 0.05 0.42 -0.75 4.63 4.36 1x27B1 ASP 77 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1x27B1 ASP 77 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 1x27B1 GLY 78 H 0.06 0.17 0.23 -0.55 8.43 8.34 1x27B1 GLY 78 HA2 0.12 0.02 0.37 -0.51 4.01 4.02 1x27B1 GLY 78 HA3 0.14 0.15 0.75 -0.51 4.01 4.54 1x27B1 ASP 79 H 0.10 0.31 0.00 -0.55 8.40 8.27 1x27B1 ASP 79 HA 0.30 0.09 0.77 -0.75 4.63 5.04 1x27B1 ASP 79 HB2 0.13 0.20 0.15 -0.04 2.71 3.15 1x27B1 ASP 79 HB3 0.30 -0.01 -0.07 -0.04 2.70 2.87 1x27B1 LEU 80 H 0.36 0.60 0.14 -0.55 8.37 8.92 1x27B1 LEU 80 HA 0.17 0.14 0.81 -0.75 4.35 4.72 1x27B1 LEU 80 HB2 0.16 -0.00 -0.39 -0.04 1.64 1.36 1x27B1 LEU 80 HB3 0.29 0.01 -0.27 -0.04 1.64 1.63 1x27B1 LEU 80 HG 0.34 0.05 -0.52 -0.04 1.64 1.47 1x27B1 LEU 80 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.82 1x27B1 LEU 80 HD23 0.11 -0.02 -0.32 -0.04 0.89 0.62 1x27B1 GLY 81 H 0.13 0.12 0.11 -0.55 8.43 8.24 1x27B1 GLY 81 HA2 0.01 0.18 0.56 -0.51 4.01 4.25 1x27B1 GLY 81 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 1x27B1 PHE 82 H -0.31 0.48 0.37 -0.55 8.34 8.33 1x27B1 PHE 82 HA 0.09 0.06 0.54 -0.75 4.62 4.55 1x27B1 PHE 82 HB2 0.10 -0.02 0.04 -0.04 3.15 3.22 1x27B1 PHE 82 HB3 0.11 0.11 -0.20 -0.04 3.06 3.03 1x27B1 PHE 82 HD2 0.16 0.09 -0.42 -0.04 7.28 7.07 1x27B1 PHE 82 HE2 0.17 0.08 -0.08 -0.04 7.38 7.51 1x27B1 PHE 82 HZ 0.06 -0.02 -0.12 -0.04 7.32 7.20 1x27B1 GLU 83 H 0.26 0.16 0.16 -0.55 8.60 8.63 1x27B1 GLU 83 HA 0.13 0.11 1.03 -0.75 4.29 4.80 1x27B1 GLU 83 HB2 0.10 -0.00 0.07 -0.04 2.09 2.22 1x27B1 GLU 83 HB3 0.08 0.08 0.06 -0.04 1.99 2.16 1x27B1 GLU 83 HG2 0.05 0.03 -0.08 -0.04 2.34 2.30 1x27B1 GLU 83 HG3 0.08 -0.05 -0.10 -0.04 2.34 2.23 1x27B1 LYS 84 H 0.12 0.05 0.01 -0.55 8.42 8.04 1x27B1 LYS 84 HA 0.14 0.14 -0.04 -0.75 4.32 3.80 1x27B1 LYS 84 HB2 0.09 -0.14 -0.06 -0.04 1.87 1.73 1x27B1 LYS 84 HB3 0.06 -0.05 0.05 -0.04 1.79 1.82 1x27B1 LYS 84 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.19 1x27B1 LYS 84 HG3 0.03 0.27 -0.16 -0.04 1.46 1.55 1x27B1 LYS 84 HD2 0.07 -0.06 0.09 -0.04 1.69 1.75 1x27B1 LYS 84 HD3 0.04 -0.08 0.00 -0.04 1.68 1.60 1x27B1 LYS 84 HE2 0.01 0.21 0.11 -0.04 2.99 3.28 1x27B1 LYS 84 HE3 0.03 -0.08 0.04 -0.04 2.99 2.94 1x27B1 GLY 85 H 0.04 0.76 0.22 -0.55 8.43 8.90 1x27B1 GLY 85 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 1x27B1 GLY 85 HA3 0.03 0.09 0.60 -0.51 4.01 4.23 1x27B1 GLU 86 H 0.09 0.53 -0.45 -0.55 8.60 8.23 1x27B1 GLU 86 HA 0.04 0.00 0.45 -0.75 4.29 4.04 1x27B1 GLU 86 HB2 0.11 -0.06 0.13 -0.04 2.09 2.22 1x27B1 GLU 86 HB3 0.15 0.15 0.16 -0.04 1.99 2.40 1x27B1 GLU 86 HG2 0.03 0.05 -0.31 -0.04 2.34 2.07 1x27B1 GLU 86 HG3 0.05 -0.06 0.13 -0.04 2.34 2.42 1x27B1 GLN 87 H 0.01 0.07 0.26 -0.55 8.47 8.26 1x27B1 GLN 87 HA -0.02 0.35 0.98 -0.75 4.36 4.92 1x27B1 GLN 87 HB2 0.00 -0.09 0.17 -0.04 2.15 2.19 1x27B1 GLN 87 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1x27B1 GLN 87 HG2 -0.00 0.07 0.03 -0.04 2.40 2.46 1x27B1 GLN 87 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 1x27B1 GLN 87 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1x27B1 GLN 87 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1x27B1 LEU 88 H -0.04 0.60 0.39 -0.55 8.37 8.78 1x27B1 LEU 88 HA -0.02 0.07 0.84 -0.75 4.35 4.48 1x27B1 LEU 88 HB2 -0.08 -0.03 -0.19 -0.04 1.64 1.29 1x27B1 LEU 88 HB3 -0.05 0.02 -0.10 -0.04 1.64 1.48 1x27B1 LEU 88 HG -0.16 0.00 -0.71 -0.04 1.64 0.74 1x27B1 LEU 88 HD13 -0.57 -0.00 -0.29 -0.04 0.93 0.02 1x27B1 LEU 88 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1x27B1 ARG 89 H -0.01 0.55 0.32 -0.55 8.46 8.77 1x27B1 ARG 89 HA -0.02 0.35 1.04 -0.75 4.34 4.96 1x27B1 ARG 89 HB2 -0.03 0.04 -0.02 -0.04 1.90 1.86 1x27B1 ARG 89 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.69 1x27B1 ARG 89 HG2 -0.01 0.13 0.07 -0.04 1.67 1.82 1x27B1 ARG 89 HG3 -0.01 -0.15 0.08 -0.04 1.67 1.54 1x27B1 ARG 89 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.09 1x27B1 ARG 89 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1x27B1 ILE 90 H -0.04 0.65 0.29 -0.55 8.25 8.60 1x27B1 ILE 90 HA -0.00 0.14 0.86 -0.75 4.18 4.43 1x27B1 ILE 90 HB -0.16 -0.02 0.08 -0.04 1.89 1.75 1x27B1 ILE 90 HG12 0.03 0.10 -0.21 -0.04 1.49 1.36 1x27B1 ILE 90 HG13 0.02 -0.02 -0.19 -0.04 1.21 0.99 1x27B1 ILE 90 HG23 -0.39 -0.01 -0.26 -0.04 0.93 0.23 1x27B1 ILE 90 HD13 0.26 -0.00 -0.35 -0.04 0.88 0.74 1x27B1 LEU 91 H -0.05 0.75 0.39 -0.55 8.37 8.92 1x27B1 LEU 91 HA -0.06 0.13 0.72 -0.75 4.35 4.38 1x27B1 LEU 91 HB2 -0.07 -0.07 0.05 -0.04 1.64 1.51 1x27B1 LEU 91 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.51 1x27B1 LEU 91 HG -0.04 0.02 -0.20 -0.04 1.64 1.38 1x27B1 LEU 91 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.69 1x27B1 LEU 91 HD23 -0.03 0.00 -0.23 -0.04 0.89 0.59 1x27B1 GLU 92 H -0.07 0.27 0.30 -0.55 8.60 8.56 1x27B1 GLU 92 HA -0.11 0.22 0.87 -0.75 4.29 4.52 1x27B1 GLU 92 HB2 0.01 -0.10 0.07 -0.04 2.09 2.03 1x27B1 GLU 92 HB3 0.04 0.05 -0.10 -0.04 1.99 1.95 1x27B1 GLU 92 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1x27B1 GLU 92 HG3 -0.04 0.12 -0.42 -0.04 2.34 1.97 1x27B1 GLN 93 H -0.17 0.25 0.10 -0.55 8.47 8.10 1x27B1 GLN 93 HA -0.78 0.10 0.73 -0.75 4.36 3.66 1x27B1 GLN 93 HB2 -0.70 0.03 0.01 -0.04 2.15 1.45 1x27B1 GLN 93 HB3 -0.24 0.02 0.19 -0.04 2.02 1.95 1x27B1 GLN 93 HG2 -0.00 -0.12 -0.20 -0.04 2.40 2.04 1x27B1 GLN 93 HG3 -0.13 0.05 -0.03 -0.04 2.39 2.24 1x27B1 GLN 93 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 1x27B1 GLN 93 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1x27B1 SER 94 H 0.50 0.50 0.15 -0.55 8.46 9.06 1x27B1 SER 94 HA 0.15 0.21 1.04 -0.75 4.49 5.14 1x27B1 SER 94 HB2 0.24 -0.04 -0.11 -0.04 3.95 4.00 1x27B1 SER 94 HB3 0.37 0.12 0.13 -0.04 3.93 4.51 1x27B1 GLY 95 H 0.19 0.18 -0.19 -0.55 8.43 8.06 1x27B1 GLY 95 HA2 0.07 0.06 0.31 -0.51 4.01 3.94 1x27B1 GLY 95 HA3 0.10 0.02 0.51 -0.51 4.01 4.13 1x27B1 GLU 96 H 0.09 0.16 0.29 -0.55 8.60 8.59 1x27B1 GLU 96 HA -0.13 0.11 0.59 -0.75 4.29 4.11 1x27B1 GLU 96 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1x27B1 GLU 96 HB3 -0.28 -0.05 0.07 -0.04 1.99 1.69 1x27B1 GLU 96 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1x27B1 GLU 96 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 1x27B1 TRP 97 H 0.30 0.33 0.02 -0.55 7.97 8.07 1x27B1 TRP 97 HA 0.07 0.23 0.90 -0.75 4.62 5.06 1x27B1 TRP 97 HB2 0.02 0.04 0.08 -0.04 3.23 3.33 1x27B1 TRP 97 HB3 0.16 0.01 -0.05 -0.04 3.23 3.31 1x27B1 TRP 97 HD1 -0.05 -0.00 -0.00 -0.04 7.22 7.12 1x27B1 TRP 97 HE1 -0.08 0.01 -0.06 -0.04 10.20 10.03 1x27B1 TRP 97 HE3 0.12 -0.02 -0.44 -0.04 7.59 7.21 1x27B1 TRP 97 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.37 1x27B1 TRP 97 HZ3 -0.01 0.08 -0.15 -0.04 7.13 7.01 1x27B1 TRP 97 HH2 0.12 -0.01 -0.03 -0.04 7.19 7.24 1x27B1 TRP 98 H 0.50 0.53 0.35 -0.55 7.97 8.81 1x27B1 TRP 98 HA 0.22 0.14 1.04 -0.75 4.62 5.26 1x27B1 TRP 98 HB2 0.11 0.00 -0.01 -0.04 3.23 3.29 1x27B1 TRP 98 HB3 0.08 0.06 -0.03 -0.04 3.23 3.30 1x27B1 TRP 98 HD1 0.12 0.21 -0.54 -0.04 7.22 6.97 1x27B1 TRP 98 HE1 -0.07 0.11 -0.11 -0.04 10.20 10.08 1x27B1 TRP 98 HE3 0.05 -0.02 -0.18 -0.04 7.59 7.41 1x27B1 TRP 98 HZ2 -0.06 0.02 -0.06 -0.04 7.44 7.30 1x27B1 TRP 98 HZ3 0.07 -0.03 -0.16 -0.04 7.13 6.96 1x27B1 TRP 98 HH2 0.14 -0.02 -0.08 -0.04 7.19 7.19 1x27B1 LYS 99 H 0.15 0.78 0.38 -0.55 8.42 9.18 1x27B1 LYS 99 HA -0.37 0.19 0.71 -0.75 4.32 4.10 1x27B1 LYS 99 HB2 -0.15 0.04 0.10 -0.04 1.87 1.81 1x27B1 LYS 99 HB3 -0.08 -0.36 0.32 -0.04 1.79 1.63 1x27B1 LYS 99 HG2 -0.15 0.01 -0.04 -0.04 1.46 1.24 1x27B1 LYS 99 HG3 -0.18 0.04 -0.10 -0.04 1.46 1.18 1x27B1 LYS 99 HD2 -0.82 0.05 -0.06 -0.04 1.69 0.83 1x27B1 LYS 99 HD3 -0.89 -0.01 -0.05 -0.04 1.68 0.69 1x27B1 LYS 99 HE2 -0.18 -0.01 -0.03 -0.04 2.99 2.72 1x27B1 LYS 99 HE3 -0.25 0.01 -0.05 -0.04 2.99 2.66 1x27B1 ALA 100 H -0.02 0.89 0.45 -0.55 8.40 9.18 1x27B1 ALA 100 HA 0.01 0.19 1.21 -0.75 4.34 5.00 1x27B1 ALA 100 HB3 0.07 -0.02 -0.15 -0.04 1.41 1.28 1x27B1 GLN 101 H 0.00 0.57 0.30 -0.55 8.47 8.79 1x27B1 GLN 101 HA 0.01 0.36 0.95 -0.75 4.36 4.93 1x27B1 GLN 101 HB2 -0.01 -0.03 -0.14 -0.04 2.15 1.93 1x27B1 GLN 101 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.95 1x27B1 GLN 101 HG2 0.01 0.07 -0.33 -0.04 2.40 2.10 1x27B1 GLN 101 HG3 0.00 0.13 -0.27 -0.04 2.39 2.21 1x27B1 GLN 101 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 1x27B1 GLN 101 HE22 -0.00 -0.00 -0.15 -0.04 7.69 7.49 1x27B1 SER 102 H 0.04 0.72 0.19 -0.55 8.46 8.86 1x27B1 SER 102 HA 0.02 0.15 0.64 -0.75 4.49 4.55 1x27B1 SER 102 HB2 0.08 0.19 0.12 -0.04 3.95 4.30 1x27B1 SER 102 HB3 0.05 -0.19 0.23 -0.04 3.93 3.98 1x27B1 LEU 103 H 0.01 0.48 0.31 -0.55 8.37 8.62 1x27B1 LEU 103 HA 0.01 0.14 0.50 -0.75 4.35 4.25 1x27B1 LEU 103 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1x27B1 LEU 103 HB3 0.00 0.02 0.09 -0.04 1.64 1.72 1x27B1 LEU 103 HG -0.00 0.01 -0.23 -0.04 1.64 1.38 1x27B1 LEU 103 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 1x27B1 LEU 103 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.69 1x27B1 THR 104 H 0.03 -0.06 -0.25 -0.55 8.28 7.45 1x27B1 THR 104 HA 0.02 0.21 0.69 -0.75 4.39 4.56 1x27B1 THR 104 HB 0.04 -0.08 0.13 -0.04 4.32 4.38 1x27B1 THR 104 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1x27B1 THR 105 H 0.04 -0.04 0.01 -0.55 8.28 7.74 1x27B1 THR 105 HA 0.02 0.32 0.94 -0.75 4.39 4.92 1x27B1 THR 105 HB 0.03 0.06 0.14 -0.04 4.32 4.51 1x27B1 THR 105 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1x27B1 GLY 106 H 0.02 0.33 -0.10 -0.55 8.43 8.14 1x27B1 GLY 106 HA2 0.01 0.12 0.30 -0.51 4.01 3.92 1x27B1 GLY 106 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 1x27B1 GLN 107 H 0.03 -0.13 -0.47 -0.55 8.47 7.35 1x27B1 GLN 107 HA 0.02 0.12 0.58 -0.75 4.36 4.33 1x27B1 GLN 107 HB2 0.04 0.05 0.06 -0.04 2.15 2.26 1x27B1 GLN 107 HB3 0.05 -0.13 0.08 -0.04 2.02 1.99 1x27B1 GLN 107 HG2 0.06 0.06 -0.24 -0.04 2.40 2.24 1x27B1 GLN 107 HG3 0.04 0.00 0.11 -0.04 2.39 2.51 1x27B1 GLN 107 HE21 0.05 -0.04 0.05 -0.04 6.97 6.98 1x27B1 GLN 107 HE22 0.05 0.06 0.06 -0.04 7.69 7.81 1x27B1 GLU 108 H 0.02 0.12 0.23 -0.55 8.60 8.43 1x27B1 GLU 108 HA 0.01 0.40 1.17 -0.75 4.29 5.11 1x27B1 GLU 108 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1x27B1 GLU 108 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.95 1x27B1 GLU 108 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 1x27B1 GLU 108 HG3 -0.01 0.06 -0.15 -0.04 2.34 2.21 1x27B1 GLY 109 H -0.06 0.37 0.36 -0.55 8.43 8.55 1x27B1 GLY 109 HA2 -0.02 0.07 0.36 -0.51 4.01 3.91 1x27B1 GLY 109 HA3 0.10 0.10 0.39 -0.51 4.01 4.09 1x27B1 PHE 110 H 0.35 0.60 0.42 -0.55 8.34 9.16 1x27B1 PHE 110 HA 0.27 0.43 1.08 -0.75 4.62 5.65 1x27B1 PHE 110 HB2 0.10 0.00 0.04 -0.04 3.15 3.26 1x27B1 PHE 110 HB3 0.42 -0.06 -0.03 -0.04 3.06 3.36 1x27B1 PHE 110 HD2 0.17 0.08 -0.19 -0.04 7.28 7.29 1x27B1 PHE 110 HE2 0.08 -0.00 -0.10 -0.04 7.38 7.31 1x27B1 PHE 110 HZ 0.05 0.00 -0.07 -0.04 7.32 7.26 1x27B1 ILE 111 H 0.49 0.57 0.40 -0.55 8.25 9.16 1x27B1 ILE 111 HA 0.34 0.23 0.95 -0.75 4.18 4.94 1x27B1 ILE 111 HB 0.22 0.06 -0.11 -0.04 1.89 2.03 1x27B1 ILE 111 HG12 0.28 0.06 -0.08 -0.04 1.49 1.70 1x27B1 ILE 111 HG13 0.08 -0.08 -0.39 -0.04 1.21 0.78 1x27B1 ILE 111 HG23 0.29 0.05 -0.29 -0.04 0.93 0.94 1x27B1 ILE 111 HD13 0.06 0.00 -0.29 -0.04 0.88 0.61 1x27B1 PRO 112 HA -1.30 0.16 0.60 -0.51 4.44 3.40 1x27B1 PRO 112 HB2 -0.84 -0.02 0.04 -0.04 2.28 1.42 1x27B1 PRO 112 HB3 -1.39 0.04 0.08 -0.04 2.02 0.70 1x27B1 PRO 112 HG2 -1.02 -0.01 0.10 -0.04 2.03 1.06 1x27B1 PRO 112 HG3 -1.84 0.07 0.05 -0.04 2.03 0.26 1x27B1 PRO 112 HD2 -0.42 0.14 0.16 -0.04 3.68 3.52 1x27B1 PRO 112 HD3 -0.77 0.13 0.12 -0.04 3.65 3.10 1x27B1 PHE 113 H -0.59 0.93 0.46 -0.55 8.34 8.59 1x27B1 PHE 113 HA -1.04 -0.00 0.26 -0.75 4.62 3.08 1x27B1 PHE 113 HB2 -2.59 -0.04 0.01 -0.04 3.15 0.49 1x27B1 PHE 113 HB3 -0.95 0.28 0.17 -0.04 3.06 2.52 1x27B1 PHE 113 HD2 -0.66 -0.04 -0.00 -0.04 7.28 6.53 1x27B1 PHE 113 HE2 -0.10 -0.03 -0.05 -0.04 7.38 7.16 1x27B1 PHE 113 HZ -0.06 0.00 -0.05 -0.04 7.32 7.18 1x27B1 ASN 114 H -0.76 0.08 -0.30 -0.55 8.53 7.00 1x27B1 ASN 114 HA -1.14 0.21 0.64 -0.75 4.76 3.71 1x27B1 ASN 114 HB2 -0.43 0.02 0.18 -0.04 2.88 2.61 1x27B1 ASN 114 HB3 -0.87 -0.02 0.07 -0.04 2.79 1.93 1x27B1 ASN 114 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.97 1x27B1 ASN 114 HD22 -0.10 0.01 0.00 -0.04 7.74 7.61 1x27B1 PHE 115 H -0.20 0.58 -0.45 -0.55 8.34 7.72 1x27B1 PHE 115 HA -0.14 0.12 0.78 -0.75 4.62 4.63 1x27B1 PHE 115 HB2 -0.15 0.29 0.09 -0.04 3.15 3.33 1x27B1 PHE 115 HB3 0.19 -0.05 0.02 -0.04 3.06 3.17 1x27B1 PHE 115 HD2 -0.02 -0.03 -0.31 -0.04 7.28 6.88 1x27B1 PHE 115 HE2 0.07 0.09 -0.04 -0.04 7.38 7.46 1x27B1 PHE 115 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.33 1x27B1 VAL 116 H -0.23 0.36 -0.12 -0.55 8.24 7.70 1x27B1 VAL 116 HA -0.09 0.21 1.05 -0.75 4.13 4.54 1x27B1 VAL 116 HB -0.04 -0.05 -0.03 -0.04 2.12 1.95 1x27B1 VAL 116 HG13 -0.17 -0.03 -0.40 -0.04 0.97 0.33 1x27B1 VAL 116 HG23 -0.07 -0.00 -0.19 -0.04 0.95 0.65 1x27B1 ALA 117 H -0.03 0.40 0.28 -0.55 8.40 8.50 1x27B1 ALA 117 HA 0.04 0.10 0.74 -0.75 4.34 4.47 1x27B1 ALA 117 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 1x27B1 LYS 118 H 0.07 0.06 0.11 -0.55 8.42 8.11 1x27B1 LYS 118 HA -0.01 0.15 0.51 -0.75 4.32 4.21 1x27B1 LYS 118 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.86 1x27B1 LYS 118 HB3 -0.43 -0.03 0.07 -0.04 1.79 1.37 1x27B1 LYS 118 HG2 -1.00 0.04 -0.03 -0.04 1.46 0.43 1x27B1 LYS 118 HG3 -0.25 -0.06 0.12 -0.04 1.46 1.22 1x27B1 LYS 118 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1x27B1 LYS 118 HD3 -0.09 0.04 0.01 -0.04 1.68 1.61 1x27B1 LYS 118 HE2 0.01 0.09 -0.03 -0.04 2.99 3.01 1x27B1 LYS 118 HE3 0.12 -0.09 -0.02 -0.04 2.99 2.96 1x27B1 ALA 119 H -0.05 0.75 0.29 -0.55 8.40 8.84 1x27B1 ALA 119 HA -0.02 0.16 0.65 -0.75 4.34 4.38 1x27B1 ALA 119 HB3 -0.02 -0.04 -0.22 -0.04 1.41 1.09 1x27B1 ASN 120 H -0.13 0.03 0.02 -0.55 8.53 7.90 1x27B1 ASN 120 HA -0.04 0.01 0.38 -0.75 4.76 4.35 1x27B1 ASN 120 HB2 -0.18 -0.05 0.03 -0.04 2.88 2.64 1x27B1 ASN 120 HB3 -0.04 0.09 0.07 -0.04 2.79 2.87 1x27B1 ASN 120 HD21 -0.05 0.30 0.28 -0.04 7.03 7.52 1x27B1 ASN 120 HD22 -0.04 -0.02 0.13 -0.04 7.74 7.77 1x27B1 SER 121 H -0.03 0.07 0.18 -0.55 8.46 8.13 1x27B1 SER 121 HA -0.02 0.11 0.48 -0.75 4.49 4.30 1x27B1 SER 121 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 1x27B1 SER 121 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 1x27B1 LEU 122 H -0.17 0.12 0.17 -0.55 8.37 7.94 1x27B1 LEU 122 HA -0.37 0.17 0.52 -0.75 4.35 3.91 1x27B1 LEU 122 HB2 -0.77 -0.02 0.07 -0.04 1.64 0.88 1x27B1 LEU 122 HB3 -1.47 0.01 -0.02 -0.04 1.64 0.12 1x27B1 LEU 122 HG -0.21 0.07 0.00 -0.04 1.64 1.46 1x27B1 LEU 122 HD13 -0.63 -0.01 -0.03 -0.04 0.93 0.23 1x27B1 LEU 122 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.35 1x27B1 GLU 123 H -0.12 0.01 -0.09 -0.55 8.60 7.85 1x27B1 GLU 123 HA 0.27 0.04 0.36 -0.75 4.29 4.21 1x27B1 GLU 123 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1x27B1 GLU 123 HB3 0.00 0.06 -0.03 -0.04 1.99 1.98 1x27B1 GLU 123 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1x27B1 GLU 123 HG3 0.17 -0.02 0.04 -0.04 2.34 2.50 1x27B1 PRO 124 HA -0.13 0.09 0.38 -0.51 4.44 4.27 1x27B1 PRO 124 HB2 -0.10 0.05 -0.08 -0.04 2.28 2.11 1x27B1 PRO 124 HB3 -0.08 0.02 0.08 -0.04 2.02 1.99 1x27B1 PRO 124 HG2 -0.06 0.01 0.00 -0.04 2.03 1.95 1x27B1 PRO 124 HG3 -0.06 0.01 -0.01 -0.04 2.03 1.93 1x27B1 PRO 124 HD2 -0.12 0.45 -0.40 -0.04 3.68 3.57 1x27B1 PRO 124 HD3 -0.07 -0.12 -0.06 -0.04 3.65 3.37 1x27B1 GLU 125 H -0.36 0.34 -0.66 -0.55 8.60 7.37 1x27B1 GLU 125 HA -0.45 0.11 0.53 -0.75 4.29 3.72 1x27B1 GLU 125 HB2 -1.11 0.23 0.16 -0.04 2.09 1.33 1x27B1 GLU 125 HB3 -2.25 -0.18 0.01 -0.04 1.99 -0.47 1x27B1 GLU 125 HG2 -0.45 0.08 -0.01 -0.04 2.34 1.92 1x27B1 GLU 125 HG3 -1.25 -0.10 -0.01 -0.04 2.34 0.94 1x27B1 PRO 126 HA -0.24 0.12 0.43 -0.51 4.44 4.24 1x27B1 PRO 126 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 1x27B1 PRO 126 HB3 -0.04 0.05 0.14 -0.04 2.02 2.13 1x27B1 PRO 126 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1x27B1 PRO 126 HG3 -0.10 0.08 0.13 -0.04 2.03 2.10 1x27B1 PRO 126 HD2 -0.37 0.03 0.20 -0.04 3.68 3.50 1x27B1 PRO 126 HD3 -0.26 0.18 0.30 -0.04 3.65 3.83 1x27B1 TRP 127 H -1.01 -0.02 -0.48 -0.55 7.97 5.92 1x27B1 TRP 127 HA -0.05 0.29 1.00 -0.75 4.62 5.11 1x27B1 TRP 127 HB2 -0.28 -0.09 0.07 -0.04 3.23 2.89 1x27B1 TRP 127 HB3 -0.48 0.06 -0.03 -0.04 3.23 2.74 1x27B1 TRP 127 HD1 0.04 0.06 -0.06 -0.04 7.22 7.21 1x27B1 TRP 127 HE1 0.03 0.01 -0.04 -0.04 10.20 10.17 1x27B1 TRP 127 HE3 0.09 -0.05 -0.41 -0.04 7.59 7.18 1x27B1 TRP 127 HZ2 -0.35 -0.03 -0.05 -0.04 7.44 6.97 1x27B1 TRP 127 HZ3 -0.17 -0.06 -0.15 -0.04 7.13 6.71 1x27B1 TRP 127 HH2 -0.53 -0.14 -0.28 -0.04 7.19 6.20 1x27B1 PHE 128 H -0.47 0.48 -0.14 -0.55 8.34 7.66 1x27B1 PHE 128 HA 0.10 0.17 0.98 -0.75 4.62 5.12 1x27B1 PHE 128 HB2 -0.70 -0.12 0.02 -0.04 3.15 2.31 1x27B1 PHE 128 HB3 -0.48 0.25 0.15 -0.04 3.06 2.93 1x27B1 PHE 128 HD2 -0.04 0.05 -0.17 -0.04 7.28 7.07 1x27B1 PHE 128 HE2 0.07 -0.03 -0.16 -0.04 7.38 7.22 1x27B1 PHE 128 HZ 0.26 0.00 -0.08 -0.04 7.32 7.45 1x27B1 PHE 129 H -0.38 0.67 0.18 -0.55 8.34 8.26 1x27B1 PHE 129 HA -0.28 0.12 0.68 -0.75 4.62 4.39 1x27B1 PHE 129 HB2 -0.14 0.00 0.03 -0.04 3.15 3.00 1x27B1 PHE 129 HB3 -0.14 -0.06 -0.08 -0.04 3.06 2.74 1x27B1 PHE 129 HD2 -0.06 -0.05 -0.25 -0.04 7.28 6.88 1x27B1 PHE 129 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.19 1x27B1 PHE 129 HZ -0.06 0.18 -0.08 -0.04 7.32 7.33 1x27B1 LYS 130 H -0.52 0.21 -0.02 -0.55 8.42 7.53 1x27B1 LYS 130 HA -0.43 0.00 0.38 -0.75 4.32 3.53 1x27B1 LYS 130 HB2 -0.05 0.03 0.11 -0.04 1.87 1.92 1x27B1 LYS 130 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.77 1x27B1 LYS 130 HG2 0.03 0.01 -0.16 -0.04 1.46 1.31 1x27B1 LYS 130 HG3 0.17 -0.01 0.03 -0.04 1.46 1.60 1x27B1 LYS 130 HD2 0.16 -0.01 0.01 -0.04 1.69 1.81 1x27B1 LYS 130 HD3 0.06 0.01 -0.01 -0.04 1.68 1.71 1x27B1 LYS 130 HE2 0.17 -0.01 0.00 -0.04 2.99 3.11 1x27B1 LYS 130 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 1x27B1 ASN 131 H -0.05 0.12 -0.11 -0.55 8.53 7.95 1x27B1 ASN 131 HA -0.02 0.16 0.79 -0.75 4.76 4.93 1x27B1 ASN 131 HB2 -0.01 0.01 0.18 -0.04 2.88 3.02 1x27B1 ASN 131 HB3 -0.01 0.01 0.08 -0.04 2.79 2.83 1x27B1 ASN 131 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1x27B1 ASN 131 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1x27B1 LEU 132 H -0.03 0.44 0.01 -0.55 8.37 8.25 1x27B1 LEU 132 HA -0.03 0.06 0.69 -0.75 4.35 4.32 1x27B1 LEU 132 HB2 0.01 0.02 -0.29 -0.04 1.64 1.33 1x27B1 LEU 132 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.61 1x27B1 LEU 132 HG -0.08 -0.05 -0.14 -0.04 1.64 1.32 1x27B1 LEU 132 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.74 1x27B1 LEU 132 HD23 -0.28 0.01 -0.17 -0.04 0.89 0.41 1x27B1 SER 133 H -0.04 0.10 0.10 -0.55 8.46 8.08 1x27B1 SER 133 HA -0.04 0.25 0.67 -0.75 4.49 4.62 1x27B1 SER 133 HB2 -0.04 -0.01 0.14 -0.04 3.95 3.99 1x27B1 SER 133 HB3 -0.03 0.13 0.07 -0.04 3.93 4.05 1x27B1 ARG 134 H -0.08 0.19 0.17 -0.55 8.46 8.19 1x27B1 ARG 134 HA -0.14 0.15 0.35 -0.75 4.34 3.94 1x27B1 ARG 134 HB2 -0.20 0.02 0.13 -0.04 1.90 1.81 1x27B1 ARG 134 HB3 -0.13 -0.04 0.14 -0.04 1.80 1.72 1x27B1 ARG 134 HG2 -0.22 0.01 -0.24 -0.04 1.67 1.18 1x27B1 ARG 134 HG3 -0.75 0.03 -0.02 -0.04 1.67 0.89 1x27B1 ARG 134 HD2 -0.33 -0.03 0.00 -0.04 3.22 2.83 1x27B1 ARG 134 HD3 -0.18 -0.01 -0.01 -0.04 3.22 2.99 1x27B1 LYS 135 H -0.06 0.06 -0.17 -0.55 8.42 7.70 1x27B1 LYS 135 HA -0.03 0.15 0.46 -0.75 4.32 4.15 1x27B1 LYS 135 HB2 -0.02 0.08 -0.00 -0.04 1.87 1.88 1x27B1 LYS 135 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1x27B1 LYS 135 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1x27B1 LYS 135 HG3 -0.03 -0.04 -0.10 -0.04 1.46 1.25 1x27B1 LYS 135 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1x27B1 LYS 135 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1x27B1 LYS 135 HE2 -0.02 0.01 -0.13 -0.04 2.99 2.81 1x27B1 LYS 135 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1x27B1 ASP 136 H -0.04 0.01 -0.31 -0.55 8.40 7.51 1x27B1 ASP 136 HA -0.04 0.10 0.41 -0.75 4.63 4.35 1x27B1 ASP 136 HB2 -0.05 -0.11 0.15 -0.04 2.71 2.67 1x27B1 ASP 136 HB3 -0.07 0.11 -0.09 -0.04 2.70 2.61 1x27B1 ALA 137 H -0.04 0.49 -0.27 -0.55 8.40 8.04 1x27B1 ALA 137 HA -0.10 0.06 0.27 -0.75 4.34 3.82 1x27B1 ALA 137 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 1x27B1 GLU 138 H 0.04 0.32 -0.27 -0.55 8.60 8.14 1x27B1 GLU 138 HA 0.02 0.03 0.29 -0.75 4.29 3.87 1x27B1 GLU 138 HB2 0.02 0.10 0.11 -0.04 2.09 2.29 1x27B1 GLU 138 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 1x27B1 GLU 138 HG2 0.17 -0.01 -0.01 -0.04 2.34 2.46 1x27B1 GLU 138 HG3 0.18 0.22 0.11 -0.04 2.34 2.80 1x27B1 ARG 139 H -0.02 0.43 -0.30 -0.55 8.46 8.02 1x27B1 ARG 139 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 1x27B1 ARG 139 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 1x27B1 ARG 139 HB3 -0.04 0.10 0.16 -0.04 1.80 1.98 1x27B1 ARG 139 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.53 1x27B1 ARG 139 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.61 1x27B1 ARG 139 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1x27B1 ARG 139 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1x27B1 GLN 140 H -0.06 0.61 -0.08 -0.55 8.47 8.40 1x27B1 GLN 140 HA -0.05 0.07 0.49 -0.75 4.36 4.11 1x27B1 GLN 140 HB2 -0.16 -0.02 0.02 -0.04 2.15 1.95 1x27B1 GLN 140 HB3 -0.12 0.08 -0.04 -0.04 2.02 1.89 1x27B1 GLN 140 HG2 -0.09 0.18 0.05 -0.04 2.40 2.50 1x27B1 GLN 140 HG3 -0.17 -0.07 -0.08 -0.04 2.39 2.03 1x27B1 GLN 140 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 1x27B1 GLN 140 HE22 -0.05 -0.10 -0.22 -0.04 7.69 7.28 1x27B1 LEU 141 H -0.06 0.80 -0.02 -0.55 8.37 8.54 1x27B1 LEU 141 HA -0.03 -0.01 0.32 -0.75 4.35 3.87 1x27B1 LEU 141 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.64 1x27B1 LEU 141 HB3 -0.01 -0.07 -0.15 -0.04 1.64 1.38 1x27B1 LEU 141 HG -0.07 0.00 -0.10 -0.04 1.64 1.43 1x27B1 LEU 141 HD13 0.00 -0.03 -0.38 -0.04 0.93 0.48 1x27B1 LEU 141 HD23 -0.00 -0.00 -0.21 -0.04 0.89 0.63 1x27B1 LEU 142 H -0.02 0.56 -0.30 -0.55 8.37 8.06 1x27B1 LEU 142 HA 0.01 0.01 0.43 -0.75 4.35 4.04 1x27B1 LEU 142 HB2 -0.01 0.19 0.02 -0.04 1.64 1.80 1x27B1 LEU 142 HB3 -0.01 -0.11 -0.03 -0.04 1.64 1.46 1x27B1 LEU 142 HG -0.01 -0.06 -0.19 -0.04 1.64 1.34 1x27B1 LEU 142 HD13 -0.01 -0.05 -0.11 -0.04 0.93 0.71 1x27B1 LEU 142 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 1x27B1 ALA 143 H -0.02 0.23 -0.41 -0.55 8.40 7.66 1x27B1 ALA 143 HA -0.00 -0.08 0.42 -0.75 4.34 3.92 1x27B1 ALA 143 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1x27B1 PRO 144 HA 0.01 0.07 0.50 -0.51 4.44 4.51 1x27B1 PRO 144 HB2 0.01 -0.02 0.07 -0.04 2.28 2.29 1x27B1 PRO 144 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 1x27B1 PRO 144 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1x27B1 PRO 144 HG3 0.00 -0.02 0.08 -0.04 2.03 2.05 1x27B1 PRO 144 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 1x27B1 PRO 144 HD3 0.00 0.09 0.21 -0.04 3.65 3.91 1x27B1 GLY 145 H 0.01 0.11 0.19 -0.55 8.43 8.19 1x27B1 GLY 145 HA2 0.00 -0.08 0.33 -0.51 4.01 3.76 1x27B1 GLY 145 HA3 0.00 0.16 0.66 -0.51 4.01 4.32 1x27B1 ASN 146 H 0.01 0.24 -0.08 -0.55 8.53 8.15 1x27B1 ASN 146 HA 0.00 0.10 0.77 -0.75 4.76 4.88 1x27B1 ASN 146 HB2 0.01 0.37 -0.01 -0.04 2.88 3.21 1x27B1 ASN 146 HB3 0.01 -0.10 0.12 -0.04 2.79 2.79 1x27B1 ASN 146 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.89 1x27B1 ASN 146 HD22 -0.02 0.40 -0.02 -0.04 7.74 8.06 1x27B1 THR 147 H -0.00 0.23 0.15 -0.55 8.28 8.11 1x27B1 THR 147 HA 0.05 0.16 0.69 -0.75 4.39 4.53 1x27B1 THR 147 HB -0.05 0.05 -0.22 -0.04 4.32 4.06 1x27B1 THR 147 HG23 -0.16 0.05 -0.19 -0.04 1.22 0.89 1x27B1 HIS 148 H 0.05 0.09 0.10 -0.55 8.41 8.10 1x27B1 HIS 148 HA 0.08 0.14 0.31 -0.75 4.63 4.41 1x27B1 HIS 148 HB2 0.08 0.00 0.05 -0.04 3.26 3.36 1x27B1 HIS 148 HB3 0.17 -0.04 -0.03 -0.04 3.20 3.26 1x27B1 HIS 148 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 1x27B1 HIS 148 HE1 -0.09 0.01 0.03 -0.04 7.75 7.65 1x27B1 GLY 149 H 0.11 0.78 0.43 -0.55 8.43 9.21 1x27B1 GLY 149 HA2 0.06 0.09 0.46 -0.51 4.01 4.11 1x27B1 GLY 149 HA3 0.03 0.14 0.94 -0.51 4.01 4.62 1x27B1 SER 150 H 0.07 0.49 0.16 -0.55 8.46 8.63 1x27B1 SER 150 HA 0.18 0.40 0.65 -0.75 4.49 4.97 1x27B1 SER 150 HB2 0.05 0.05 0.26 -0.04 3.95 4.27 1x27B1 SER 150 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 1x27B1 PHE 151 H 0.09 0.52 0.36 -0.55 8.34 8.76 1x27B1 PHE 151 HA 0.02 0.18 1.04 -0.75 4.62 5.11 1x27B1 PHE 151 HB2 0.01 0.03 0.14 -0.04 3.15 3.28 1x27B1 PHE 151 HB3 0.00 -0.01 -0.21 -0.04 3.06 2.81 1x27B1 PHE 151 HD2 -0.02 0.05 -0.13 -0.04 7.28 7.13 1x27B1 PHE 151 HE2 -0.29 -0.01 -0.30 -0.04 7.38 6.74 1x27B1 PHE 151 HZ -0.25 -0.01 -0.15 -0.04 7.32 6.87 1x27B1 LEU 152 H 0.20 0.64 0.47 -0.55 8.37 9.14 1x27B1 LEU 152 HA 0.05 0.16 0.70 -0.75 4.35 4.49 1x27B1 LEU 152 HB2 0.21 0.06 0.04 -0.04 1.64 1.90 1x27B1 LEU 152 HB3 -0.06 0.06 -0.09 -0.04 1.64 1.52 1x27B1 LEU 152 HG 0.03 0.00 -0.04 -0.04 1.64 1.58 1x27B1 LEU 152 HD13 0.04 -0.02 -0.40 -0.04 0.93 0.52 1x27B1 LEU 152 HD23 -0.27 -0.01 -0.14 -0.04 0.89 0.42 1x27B1 ILE 153 H 0.43 0.90 0.45 -0.55 8.25 9.47 1x27B1 ILE 153 HA 0.24 0.27 1.15 -0.75 4.18 5.09 1x27B1 ILE 153 HB 0.74 -0.03 0.10 -0.04 1.89 2.66 1x27B1 ILE 153 HG12 0.30 -0.02 -0.31 -0.04 1.49 1.42 1x27B1 ILE 153 HG13 0.09 -0.05 -0.11 -0.04 1.21 1.11 1x27B1 ILE 153 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.02 1x27B1 ILE 153 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1x27B1 ARG 154 H 0.21 0.57 0.35 -0.55 8.46 9.03 1x27B1 ARG 154 HA -0.03 0.19 0.80 -0.75 4.34 4.55 1x27B1 ARG 154 HB2 0.02 0.17 0.14 -0.04 1.90 2.19 1x27B1 ARG 154 HB3 0.03 0.05 -0.04 -0.04 1.80 1.80 1x27B1 ARG 154 HG2 0.10 -0.02 -0.18 -0.04 1.67 1.53 1x27B1 ARG 154 HG3 0.09 -0.09 -0.07 -0.04 1.67 1.55 1x27B1 ARG 154 HD2 -0.01 0.07 -0.32 -0.04 3.22 2.92 1x27B1 ARG 154 HD3 0.04 -0.05 -0.22 -0.04 3.22 2.95 1x27B1 GLU 155 H 0.03 0.34 0.29 -0.55 8.60 8.72 1x27B1 GLU 155 HA 0.01 0.12 0.72 -0.75 4.29 4.38 1x27B1 GLU 155 HB2 -0.00 0.06 0.26 -0.04 2.09 2.37 1x27B1 GLU 155 HB3 -0.06 0.06 0.12 -0.04 1.99 2.07 1x27B1 GLU 155 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 1x27B1 GLU 155 HG3 0.17 -0.08 0.14 -0.04 2.34 2.53 1x27B1 SER 156 H -0.12 0.66 0.10 -0.55 8.46 8.55 1x27B1 SER 156 HA -0.00 -0.02 0.41 -0.75 4.49 4.12 1x27B1 SER 156 HB2 -0.00 -0.01 -0.32 -0.04 3.95 3.58 1x27B1 SER 156 HB3 -0.05 0.37 -0.01 -0.04 3.93 4.20 1x27B1 GLU 157 H -0.03 0.04 0.19 -0.55 8.60 8.25 1x27B1 GLU 157 HA -0.03 0.21 0.64 -0.75 4.29 4.35 1x27B1 GLU 157 HB2 -0.05 -0.06 0.17 -0.04 2.09 2.10 1x27B1 GLU 157 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 1x27B1 GLU 157 HG2 -0.04 0.14 0.02 -0.04 2.34 2.42 1x27B1 GLU 157 HG3 -0.05 0.06 0.11 -0.04 2.34 2.42 1x27B1 SER 158 H -0.03 0.01 0.06 -0.55 8.46 7.96 1x27B1 SER 158 HA -0.02 0.14 0.48 -0.75 4.49 4.33 1x27B1 SER 158 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1x27B1 SER 158 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.93 1x27B1 THR 159 H -0.03 0.11 -0.59 -0.55 8.28 7.23 1x27B1 THR 159 HA -0.01 0.14 0.64 -0.75 4.39 4.40 1x27B1 THR 159 HB -0.01 -0.08 -0.10 -0.04 4.32 4.09 1x27B1 THR 159 HG23 -0.00 0.08 0.01 -0.04 1.22 1.26 1x27B1 ALA 160 H -0.02 0.13 0.11 -0.55 8.40 8.07 1x27B1 ALA 160 HA -0.07 0.25 0.76 -0.75 4.34 4.52 1x27B1 ALA 160 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1x27B1 GLY 161 H -0.10 0.17 0.18 -0.55 8.43 8.14 1x27B1 GLY 161 HA2 -0.08 0.01 0.39 -0.51 4.01 3.82 1x27B1 GLY 161 HA3 -0.02 0.07 0.43 -0.51 4.01 3.98 1x27B1 SER 162 H -0.17 0.03 -0.96 -0.55 8.46 6.81 1x27B1 SER 162 HA -0.04 0.25 0.90 -0.75 4.49 4.85 1x27B1 SER 162 HB2 -0.04 -0.02 -0.16 -0.04 3.95 3.69 1x27B1 SER 162 HB3 0.04 0.07 0.11 -0.04 3.93 4.11 1x27B1 PHE 163 H 0.19 0.44 0.29 -0.55 8.34 8.70 1x27B1 PHE 163 HA 0.07 0.09 1.09 -0.75 4.62 5.12 1x27B1 PHE 163 HB2 -0.04 -0.04 -0.00 -0.04 3.15 3.03 1x27B1 PHE 163 HB3 0.10 0.11 0.05 -0.04 3.06 3.28 1x27B1 PHE 163 HD2 0.11 0.03 -0.17 -0.04 7.28 7.20 1x27B1 PHE 163 HE2 0.28 0.03 -0.07 -0.04 7.38 7.57 1x27B1 PHE 163 HZ 0.11 -0.01 -0.07 -0.04 7.32 7.31 1x27B1 SER 164 H 0.21 0.87 0.31 -0.55 8.46 9.31 1x27B1 SER 164 HA 0.12 0.12 1.21 -0.75 4.49 5.18 1x27B1 SER 164 HB2 0.08 0.02 -0.06 -0.04 3.95 3.94 1x27B1 SER 164 HB3 0.09 0.06 -0.05 -0.04 3.93 3.99 1x27B1 LEU 165 H 0.14 0.91 0.42 -0.55 8.37 9.29 1x27B1 LEU 165 HA 0.15 0.26 1.03 -0.75 4.35 5.04 1x27B1 LEU 165 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 1x27B1 LEU 165 HB3 0.16 -0.08 0.17 -0.04 1.64 1.85 1x27B1 LEU 165 HG 0.14 0.00 -0.34 -0.04 1.64 1.40 1x27B1 LEU 165 HD13 0.08 0.05 -0.03 -0.04 0.93 1.00 1x27B1 LEU 165 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.50 1x27B1 SER 166 H 0.17 0.71 0.39 -0.55 8.46 9.18 1x27B1 SER 166 HA 0.01 0.33 1.10 -0.75 4.49 5.19 1x27B1 SER 166 HB2 0.11 -0.01 0.04 -0.04 3.95 4.04 1x27B1 SER 166 HB3 0.05 0.02 -0.10 -0.04 3.93 3.86 1x27B1 VAL 167 H -0.06 0.50 0.27 -0.55 8.24 8.41 1x27B1 VAL 167 HA 0.13 0.31 1.07 -0.75 4.13 4.89 1x27B1 VAL 167 HB 0.14 0.01 -0.18 -0.04 2.12 2.05 1x27B1 VAL 167 HG13 0.13 -0.05 -0.13 -0.04 0.97 0.88 1x27B1 VAL 167 HG23 0.08 0.02 -0.34 -0.04 0.95 0.67 1x27B1 ARG 168 H 0.08 0.92 0.36 -0.55 8.46 9.27 1x27B1 ARG 168 HA 0.01 0.29 0.97 -0.75 4.34 4.85 1x27B1 ARG 168 HB2 0.03 0.03 0.02 -0.04 1.90 1.94 1x27B1 ARG 168 HB3 0.07 -0.03 0.18 -0.04 1.80 1.98 1x27B1 ARG 168 HG2 0.08 -0.00 -0.07 -0.04 1.67 1.63 1x27B1 ARG 168 HG3 0.03 0.02 -0.14 -0.04 1.67 1.53 1x27B1 ARG 168 HD2 0.10 -0.12 -0.76 -0.04 3.22 2.40 1x27B1 ARG 168 HD3 0.11 -0.13 -0.21 -0.04 3.22 2.96 1x27B1 ASP 169 H 0.03 0.63 0.39 -0.55 8.40 8.90 1x27B1 ASP 169 HA 0.15 0.09 0.93 -0.75 4.63 5.03 1x27B1 ASP 169 HB2 0.06 -0.02 -0.16 -0.04 2.71 2.55 1x27B1 ASP 169 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 1x27B1 PHE 170 H 0.18 0.10 0.14 -0.55 8.34 8.21 1x27B1 PHE 170 HA -0.01 0.22 0.69 -0.75 4.62 4.76 1x27B1 PHE 170 HB2 -0.16 -0.05 0.03 -0.04 3.15 2.93 1x27B1 PHE 170 HB3 -0.11 0.00 -0.03 -0.04 3.06 2.88 1x27B1 PHE 170 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.06 1x27B1 PHE 170 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 1x27B1 PHE 170 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 1x27B1 ASP 171 H -0.85 0.31 0.10 -0.55 8.40 7.41 1x27B1 ASP 171 HA 0.02 -0.03 0.49 -0.75 4.63 4.36 1x27B1 ASP 171 HB2 -0.10 0.09 -0.38 -0.04 2.71 2.27 1x27B1 ASP 171 HB3 -0.18 0.54 0.04 -0.04 2.70 3.06 1x27B1 GLN 172 H 0.02 0.10 0.12 -0.55 8.47 8.16 1x27B1 GLN 172 HA 0.09 0.11 0.44 -0.75 4.36 4.25 1x27B1 GLN 172 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 1x27B1 GLN 172 HB3 0.02 -0.02 0.05 -0.04 2.02 2.02 1x27B1 GLN 172 HG2 0.04 0.06 0.05 -0.04 2.40 2.51 1x27B1 GLN 172 HG3 0.05 -0.01 0.03 -0.04 2.39 2.42 1x27B1 GLN 172 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1x27B1 GLN 172 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1x27B1 ASN 173 H -0.03 -0.04 -0.08 -0.55 8.53 7.83 1x27B1 ASN 173 HA -0.03 0.06 0.40 -0.75 4.76 4.44 1x27B1 ASN 173 HB2 -0.05 -0.14 0.17 -0.04 2.88 2.83 1x27B1 ASN 173 HB3 -0.03 0.03 0.04 -0.04 2.79 2.79 1x27B1 ASN 173 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1x27B1 ASN 173 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 1x27B1 GLN 174 H -0.09 0.02 0.00 -0.55 8.47 7.86 1x27B1 GLN 174 HA -0.10 0.10 0.66 -0.75 4.36 4.26 1x27B1 GLN 174 HB2 -0.10 -0.01 0.01 -0.04 2.15 2.01 1x27B1 GLN 174 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1x27B1 GLN 174 HG2 -0.05 -0.10 -0.06 -0.04 2.40 2.15 1x27B1 GLN 174 HG3 -0.05 0.00 -0.02 -0.04 2.39 2.28 1x27B1 GLN 174 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1x27B1 GLN 174 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.59 1x27B1 GLY 175 H -0.17 0.05 0.07 -0.55 8.43 7.82 1x27B1 GLY 175 HA2 -0.87 0.12 0.31 -0.51 4.01 3.06 1x27B1 GLY 175 HA3 -0.31 -0.06 0.42 -0.51 4.01 3.55 1x27B1 GLU 176 H -0.18 0.04 0.14 -0.55 8.60 8.06 1x27B1 GLU 176 HA -0.04 0.16 0.49 -0.75 4.29 4.14 1x27B1 GLU 176 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 1x27B1 GLU 176 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 1x27B1 GLU 176 HG2 0.05 -0.13 0.17 -0.04 2.34 2.39 1x27B1 GLU 176 HG3 0.09 0.11 0.05 -0.04 2.34 2.54 1x27B1 VAL 177 H -0.03 0.75 0.47 -0.55 8.24 8.88 1x27B1 VAL 177 HA -0.06 0.16 0.76 -0.75 4.13 4.24 1x27B1 VAL 177 HB -0.07 -0.12 0.04 -0.04 2.12 1.93 1x27B1 VAL 177 HG13 -0.10 0.10 -0.29 -0.04 0.97 0.64 1x27B1 VAL 177 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.67 1x27B1 VAL 178 H -0.08 0.18 0.09 -0.55 8.24 7.88 1x27B1 VAL 178 HA -0.11 0.34 1.16 -0.75 4.13 4.76 1x27B1 VAL 178 HB -0.08 -0.07 0.09 -0.04 2.12 2.03 1x27B1 VAL 178 HG13 -0.36 -0.02 -0.28 -0.04 0.97 0.27 1x27B1 VAL 178 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 1x27B1 LYS 179 H -0.17 0.48 0.25 -0.55 8.42 8.43 1x27B1 LYS 179 HA -0.30 0.07 0.66 -0.75 4.32 4.00 1x27B1 LYS 179 HB2 -0.11 0.02 0.09 -0.04 1.87 1.82 1x27B1 LYS 179 HB3 -0.53 0.02 0.03 -0.04 1.79 1.26 1x27B1 LYS 179 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.23 1x27B1 LYS 179 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.39 1x27B1 LYS 179 HD2 -0.18 0.02 0.04 -0.04 1.69 1.53 1x27B1 LYS 179 HD3 -0.09 0.00 -0.07 -0.04 1.68 1.48 1x27B1 LYS 179 HE2 0.05 -0.03 0.02 -0.04 2.99 2.98 1x27B1 LYS 179 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1x27B1 HIS 180 H -0.34 0.20 0.21 -0.55 8.41 7.93 1x27B1 HIS 180 HA -0.11 0.39 1.10 -0.75 4.63 5.26 1x27B1 HIS 180 HB2 -0.12 -0.05 0.14 -0.04 3.26 3.19 1x27B1 HIS 180 HB3 -0.06 -0.03 -0.01 -0.04 3.20 3.05 1x27B1 HIS 180 HD2 -0.07 -0.01 -0.02 -0.04 6.97 6.82 1x27B1 HIS 180 HE1 -0.03 -0.03 -0.09 -0.04 7.75 7.56 1x27B1 TYR 181 H 0.11 0.84 0.36 -0.55 8.29 9.05 1x27B1 TYR 181 HA 0.02 0.17 1.05 -0.75 4.56 5.05 1x27B1 TYR 181 HB2 -0.05 -0.04 0.09 -0.04 3.06 3.01 1x27B1 TYR 181 HB3 -0.04 0.06 0.02 -0.04 2.98 2.98 1x27B1 TYR 181 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 1x27B1 TYR 181 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 1x27B1 LYS 182 H 0.10 0.19 0.18 -0.55 8.42 8.34 1x27B1 LYS 182 HA 0.07 0.07 0.77 -0.75 4.32 4.48 1x27B1 LYS 182 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 1x27B1 LYS 182 HB3 0.03 0.03 0.07 -0.04 1.79 1.87 1x27B1 LYS 182 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1x27B1 LYS 182 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 1x27B1 LYS 182 HD2 0.02 -0.01 -0.24 -0.04 1.69 1.42 1x27B1 LYS 182 HD3 0.05 0.17 -0.12 -0.04 1.68 1.74 1x27B1 LYS 182 HE2 0.01 -0.09 -0.11 -0.04 2.99 2.76 1x27B1 LYS 182 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 1x27B1 ILE 183 H 0.10 0.63 0.42 -0.55 8.25 8.85 1x27B1 ILE 183 HA 0.01 0.13 0.74 -0.75 4.18 4.31 1x27B1 ILE 183 HB 0.16 -0.01 0.15 -0.04 1.89 2.15 1x27B1 ILE 183 HG12 0.00 -0.01 -0.17 -0.04 1.49 1.27 1x27B1 ILE 183 HG13 0.07 -0.02 -0.14 -0.04 1.21 1.08 1x27B1 ILE 183 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.83 1x27B1 ILE 183 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 1x27B1 ARG 184 H -0.22 0.45 0.30 -0.55 8.46 8.43 1x27B1 ARG 184 HA -0.01 -0.03 0.48 -0.75 4.34 4.02 1x27B1 ARG 184 HB2 -1.03 0.01 -0.03 -0.04 1.90 0.81 1x27B1 ARG 184 HB3 -0.12 -0.04 0.06 -0.04 1.80 1.66 1x27B1 ARG 184 HG2 -0.11 -0.07 -0.00 -0.04 1.67 1.44 1x27B1 ARG 184 HG3 -0.44 0.17 0.16 -0.04 1.67 1.52 1x27B1 ARG 184 HD2 0.01 0.02 0.02 -0.04 3.22 3.24 1x27B1 ARG 184 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.12 1x27B1 ASN 185 H 0.08 0.04 0.16 -0.55 8.53 8.26 1x27B1 ASN 185 HA 0.10 0.25 0.74 -0.75 4.76 5.10 1x27B1 ASN 185 HB2 0.08 -0.10 0.07 -0.04 2.88 2.89 1x27B1 ASN 185 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 1x27B1 ASN 185 HD21 0.46 0.09 0.12 -0.04 7.03 7.66 1x27B1 ASN 185 HD22 0.02 0.03 0.09 -0.04 7.74 7.83 1x27B1 LEU 186 H -0.13 0.58 0.05 -0.55 8.37 8.32 1x27B1 LEU 186 HA 0.09 0.17 0.81 -0.75 4.35 4.66 1x27B1 LEU 186 HB2 0.06 0.12 -0.55 -0.04 1.64 1.23 1x27B1 LEU 186 HB3 -0.03 -0.24 -0.17 -0.04 1.64 1.17 1x27B1 LEU 186 HG 0.00 -0.12 -0.01 -0.04 1.64 1.47 1x27B1 LEU 186 HD13 0.14 0.04 -0.15 -0.04 0.93 0.92 1x27B1 LEU 186 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 1x27B1 ASP 187 H 0.01 0.17 0.09 -0.55 8.40 8.12 1x27B1 ASP 187 HA -0.00 0.11 0.37 -0.75 4.63 4.36 1x27B1 ASP 187 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.75 1x27B1 ASP 187 HB3 -0.01 0.06 0.01 -0.04 2.70 2.73 1x27B1 ASN 188 H -0.03 0.07 -0.07 -0.55 8.53 7.96 1x27B1 ASN 188 HA -0.02 0.12 0.40 -0.75 4.76 4.50 1x27B1 ASN 188 HB2 -0.03 0.07 0.18 -0.04 2.88 3.06 1x27B1 ASN 188 HB3 -0.02 -0.00 0.11 -0.04 2.79 2.83 1x27B1 ASN 188 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.93 1x27B1 ASN 188 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1x27B1 GLY 189 H -0.06 0.51 -1.05 -0.55 8.43 7.28 1x27B1 GLY 189 HA2 -0.12 0.03 0.38 -0.51 4.01 3.79 1x27B1 GLY 189 HA3 -0.08 0.11 0.74 -0.51 4.01 4.26 1x27B1 GLY 190 H -0.11 -0.14 -0.45 -0.55 8.43 7.19 1x27B1 GLY 190 HA2 -0.15 0.18 0.33 -0.51 4.01 3.87 1x27B1 GLY 190 HA3 -0.06 -0.05 0.29 -0.51 4.01 3.68 1x27B1 PHE 191 H 0.20 0.65 0.27 -0.55 8.34 8.91 1x27B1 PHE 191 HA 0.17 0.35 0.82 -0.75 4.62 5.21 1x27B1 PHE 191 HB2 0.17 -0.14 -0.22 -0.04 3.15 2.92 1x27B1 PHE 191 HB3 0.13 -0.03 -0.04 -0.04 3.06 3.07 1x27B1 PHE 191 HD2 0.13 -0.05 -0.24 -0.04 7.28 7.08 1x27B1 PHE 191 HE2 0.22 -0.02 0.02 -0.04 7.38 7.56 1x27B1 PHE 191 HZ 0.27 -0.02 0.02 -0.04 7.32 7.56 1x27B1 TYR 192 H 0.21 0.49 0.16 -0.55 8.29 8.60 1x27B1 TYR 192 HA 0.42 0.02 0.38 -0.75 4.56 4.62 1x27B1 TYR 192 HB2 0.15 0.31 0.11 -0.04 3.06 3.59 1x27B1 TYR 192 HB3 0.14 0.08 -0.08 -0.04 2.98 3.08 1x27B1 TYR 192 HD2 0.09 -0.08 -0.75 -0.04 7.15 6.37 1x27B1 TYR 192 HE2 0.06 0.06 -0.27 -0.04 6.85 6.66 1x27B1 ILE 193 H 0.36 0.13 0.20 -0.55 8.25 8.39 1x27B1 ILE 193 HA -0.04 0.24 0.90 -0.75 4.18 4.53 1x27B1 ILE 193 HB 0.03 0.00 0.09 -0.04 1.89 1.97 1x27B1 ILE 193 HG12 -0.02 0.06 -0.17 -0.04 1.49 1.32 1x27B1 ILE 193 HG13 -0.02 -0.08 -0.17 -0.04 1.21 0.90 1x27B1 ILE 193 HG23 -0.12 0.00 -0.15 -0.04 0.93 0.63 1x27B1 ILE 193 HD13 -0.40 0.01 -0.10 -0.04 0.88 0.35 1x27B1 SER 194 H 0.37 0.11 0.21 -0.55 8.46 8.60 1x27B1 SER 194 HA 0.24 0.29 0.96 -0.75 4.49 5.23 1x27B1 SER 194 HB2 0.13 0.11 0.02 -0.04 3.95 4.17 1x27B1 SER 194 HB3 0.22 0.02 0.14 -0.04 3.93 4.27 1x27B1 PRO 195 HA -0.40 0.10 0.25 -0.51 4.44 3.87 1x27B1 PRO 195 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.17 1x27B1 PRO 195 HB3 -0.15 0.03 0.05 -0.04 2.02 1.91 1x27B1 PRO 195 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1x27B1 PRO 195 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 1x27B1 PRO 195 HD2 0.15 0.10 0.23 -0.04 3.68 4.11 1x27B1 PRO 195 HD3 0.27 0.18 0.11 -0.04 3.65 4.17 1x27B1 ARG 196 H 0.05 -0.00 -0.59 -0.55 8.46 7.37 1x27B1 ARG 196 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1x27B1 ARG 196 HB2 0.06 -0.00 0.00 -0.04 1.90 1.92 1x27B1 ARG 196 HB3 0.01 0.02 -0.04 -0.04 1.80 1.74 1x27B1 ARG 196 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1x27B1 ARG 196 HG3 0.04 -0.04 -0.00 -0.04 1.67 1.62 1x27B1 ARG 196 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1x27B1 ARG 196 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1x27B1 ILE 197 H 0.04 0.43 -0.16 -0.55 8.25 8.01 1x27B1 ILE 197 HA -0.22 0.18 0.93 -0.75 4.18 4.31 1x27B1 ILE 197 HB -0.10 -0.07 0.02 -0.04 1.89 1.70 1x27B1 ILE 197 HG12 -0.13 0.02 -0.12 -0.04 1.49 1.23 1x27B1 ILE 197 HG13 -0.05 -0.06 -0.79 -0.04 1.21 0.27 1x27B1 ILE 197 HG23 -0.68 0.04 -0.01 -0.04 0.93 0.24 1x27B1 ILE 197 HD13 0.18 -0.00 -0.02 -0.04 0.88 0.99 1x27B1 THR 198 H -0.35 0.15 0.12 -0.55 8.28 7.65 1x27B1 THR 198 HA 0.02 0.23 1.00 -0.75 4.39 4.89 1x27B1 THR 198 HB -0.05 0.00 0.04 -0.04 4.32 4.27 1x27B1 THR 198 HG23 -0.21 0.01 -0.16 -0.04 1.22 0.82 1x27B1 PHE 199 H 0.20 0.70 0.34 -0.55 8.34 9.03 1x27B1 PHE 199 HA 0.02 0.22 0.84 -0.75 4.62 4.95 1x27B1 PHE 199 HB2 0.18 -0.03 -0.13 -0.04 3.15 3.14 1x27B1 PHE 199 HB3 0.11 -0.09 0.00 -0.04 3.06 3.05 1x27B1 PHE 199 HD2 0.10 -0.03 -0.23 -0.04 7.28 7.08 1x27B1 PHE 199 HE2 -0.02 0.00 -0.11 -0.04 7.38 7.21 1x27B1 PHE 199 HZ -0.84 0.00 -0.10 -0.04 7.32 6.34 1x27B1 PRO 200 HA 0.03 0.10 0.54 -0.51 4.44 4.60 1x27B1 PRO 200 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1x27B1 PRO 200 HB3 -0.04 0.06 0.04 -0.04 2.02 2.04 1x27B1 PRO 200 HG2 0.12 -0.11 0.14 -0.04 2.03 2.14 1x27B1 PRO 200 HG3 -0.00 0.17 0.07 -0.04 2.03 2.22 1x27B1 PRO 200 HD2 0.23 0.08 0.26 -0.04 3.68 4.21 1x27B1 PRO 200 HD3 0.00 0.20 0.11 -0.04 3.65 3.93 1x27B1 GLY 201 H 0.26 0.14 0.00 -0.55 8.43 8.29 1x27B1 GLY 201 HA2 0.46 0.31 0.64 -0.51 4.01 4.90 1x27B1 GLY 201 HA3 0.24 0.06 0.25 -0.51 4.01 4.05 1x27B1 LEU 202 H 0.04 0.29 0.08 -0.55 8.37 8.24 1x27B1 LEU 202 HA -0.17 0.06 0.29 -0.75 4.35 3.78 1x27B1 LEU 202 HB2 -0.22 0.02 0.02 -0.04 1.64 1.42 1x27B1 LEU 202 HB3 -0.22 0.04 -0.04 -0.04 1.64 1.39 1x27B1 LEU 202 HG -1.22 0.04 0.01 -0.04 1.64 0.44 1x27B1 LEU 202 HD13 -1.26 0.01 -0.07 -0.04 0.93 -0.43 1x27B1 LEU 202 HD23 -0.73 0.01 -0.09 -0.04 0.89 0.04 1x27B1 HIS 203 H 0.25 0.10 -0.37 -0.55 8.41 7.85 1x27B1 HIS 203 HA 0.31 0.13 0.38 -0.75 4.63 4.70 1x27B1 HIS 203 HB2 0.14 -0.08 0.07 -0.04 3.26 3.36 1x27B1 HIS 203 HB3 0.18 0.05 -0.06 -0.04 3.20 3.32 1x27B1 HIS 203 HD2 0.05 -0.01 -0.07 -0.04 6.97 6.89 1x27B1 HIS 203 HE1 -0.03 0.05 -0.09 -0.04 7.75 7.63 1x27B1 GLU 204 H 0.21 0.10 -0.10 -0.55 8.60 8.26 1x27B1 GLU 204 HA 0.17 0.07 0.37 -0.75 4.29 4.14 1x27B1 GLU 204 HB2 0.27 0.02 0.17 -0.04 2.09 2.51 1x27B1 GLU 204 HB3 0.38 0.07 0.03 -0.04 1.99 2.43 1x27B1 GLU 204 HG2 0.16 0.08 0.12 -0.04 2.34 2.66 1x27B1 GLU 204 HG3 0.22 0.07 0.09 -0.04 2.34 2.67 1x27B1 LEU 205 H -0.16 0.33 -0.29 -0.55 8.37 7.69 1x27B1 LEU 205 HA -1.96 0.05 0.30 -0.75 4.35 1.99 1x27B1 LEU 205 HB2 -0.42 -0.03 -0.08 -0.04 1.64 1.07 1x27B1 LEU 205 HB3 -0.30 0.10 0.04 -0.04 1.64 1.45 1x27B1 LEU 205 HG -0.18 -0.02 -0.10 -0.04 1.64 1.30 1x27B1 LEU 205 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 1x27B1 LEU 205 HD23 -0.24 0.02 -0.41 -0.04 0.89 0.22 1x27B1 VAL 206 H -0.34 0.50 -0.20 -0.55 8.24 7.65 1x27B1 VAL 206 HA -0.37 0.01 0.31 -0.75 4.13 3.32 1x27B1 VAL 206 HB -0.55 0.11 0.11 -0.04 2.12 1.75 1x27B1 VAL 206 HG13 -0.78 -0.01 -0.14 -0.04 0.97 -0.00 1x27B1 VAL 206 HG23 -1.54 0.07 -0.00 -0.04 0.95 -0.56 1x27B1 ARG 207 H -0.09 0.45 -0.17 -0.55 8.46 8.10 1x27B1 ARG 207 HA -0.02 0.04 0.35 -0.75 4.34 3.95 1x27B1 ARG 207 HB2 0.10 -0.01 0.07 -0.04 1.90 2.02 1x27B1 ARG 207 HB3 0.09 0.09 0.14 -0.04 1.80 2.08 1x27B1 ARG 207 HG2 0.06 0.01 -0.14 -0.04 1.67 1.55 1x27B1 ARG 207 HG3 0.08 -0.01 -0.00 -0.04 1.67 1.70 1x27B1 ARG 207 HD2 0.18 0.01 -0.04 -0.04 3.22 3.32 1x27B1 ARG 207 HD3 0.10 -0.01 -0.05 -0.04 3.22 3.22 1x27B1 HIS 208 H -0.03 0.60 -0.14 -0.55 8.41 8.30 1x27B1 HIS 208 HA -0.07 -0.02 0.37 -0.75 4.63 4.16 1x27B1 HIS 208 HB2 0.15 -0.02 0.09 -0.04 3.26 3.44 1x27B1 HIS 208 HB3 -0.48 0.14 0.17 -0.04 3.20 2.98 1x27B1 HIS 208 HD2 -1.87 0.01 -0.14 -0.04 6.97 4.92 1x27B1 HIS 208 HE1 -0.08 -0.04 -0.06 -0.04 7.75 7.53 1x27B1 TYR 209 H -0.12 0.51 -0.06 -0.55 8.29 8.07 1x27B1 TYR 209 HA -0.32 0.49 0.70 -0.75 4.56 4.67 1x27B1 TYR 209 HB2 -0.31 0.04 0.07 -0.04 3.06 2.82 1x27B1 TYR 209 HB3 -0.26 -0.07 0.17 -0.04 2.98 2.78 1x27B1 TYR 209 HD2 -0.19 0.14 -0.03 -0.04 7.15 7.03 1x27B1 TYR 209 HE2 0.02 0.04 -0.14 -0.04 6.85 6.74 1x27B1 THR 210 H -0.16 0.40 -0.55 -0.55 8.28 7.43 1x27B1 THR 210 HA -0.19 0.05 0.77 -0.75 4.39 4.26 1x27B1 THR 210 HB -0.06 -0.07 0.04 -0.04 4.32 4.19 1x27B1 THR 210 HG23 -0.19 0.19 0.04 -0.04 1.22 1.22 1x27B1 ASN 211 H -0.16 0.38 -0.09 -0.55 8.53 8.12 1x27B1 ASN 211 HA -0.06 0.18 0.90 -0.75 4.76 5.02 1x27B1 ASN 211 HB2 -0.09 0.05 0.06 -0.04 2.88 2.86 1x27B1 ASN 211 HB3 -0.05 -0.09 0.14 -0.04 2.79 2.75 1x27B1 ASN 211 HD21 -0.01 -0.12 -0.02 -0.04 7.03 6.84 1x27B1 ASN 211 HD22 -0.06 0.57 0.15 -0.04 7.74 8.36 1x27B1 ALA 212 H -0.20 0.29 -0.05 -0.55 8.40 7.89 1x27B1 ALA 212 HA -0.10 0.04 0.52 -0.75 4.34 4.04 1x27B1 ALA 212 HB3 -0.28 0.02 -0.04 -0.04 1.41 1.06 1x27B1 SER 213 H -0.04 0.12 0.05 -0.55 8.46 8.04 1x27B1 SER 213 HA 0.09 0.33 0.92 -0.75 4.49 5.07 1x27B1 SER 213 HB2 -0.01 0.13 -0.30 -0.04 3.95 3.73 1x27B1 SER 213 HB3 -0.01 -0.05 -0.35 -0.04 3.93 3.47 1x27B1 ASP 214 H -0.00 0.05 -0.14 -0.55 8.40 7.77 1x27B1 ASP 214 HA 0.05 -0.01 0.29 -0.75 4.63 4.21 1x27B1 ASP 214 HB2 0.08 0.02 0.02 -0.04 2.71 2.79 1x27B1 ASP 214 HB3 0.04 -0.00 0.08 -0.04 2.70 2.78 1x27B1 GLY 215 H 0.05 0.15 0.14 -0.55 8.43 8.22 1x27B1 GLY 215 HA2 0.05 -0.06 0.36 -0.51 4.01 3.84 1x27B1 GLY 215 HA3 0.07 0.14 0.87 -0.51 4.01 4.58 1x27B1 LEU 216 H -0.00 1.12 0.16 -0.55 8.37 9.11 1x27B1 LEU 216 HA -0.12 0.09 0.83 -0.75 4.35 4.40 1x27B1 LEU 216 HB2 -0.11 0.20 0.05 -0.04 1.64 1.74 1x27B1 LEU 216 HB3 -0.19 -0.13 0.09 -0.04 1.64 1.37 1x27B1 LEU 216 HG -0.32 0.05 -0.15 -0.04 1.64 1.18 1x27B1 LEU 216 HD13 -0.58 0.00 -0.05 -0.04 0.93 0.26 1x27B1 LEU 216 HD23 -1.00 -0.02 -0.28 -0.04 0.89 -0.44 1x27B1 CYS 217 H 0.08 0.10 0.14 -0.55 8.50 8.27 1x27B1 CYS 217 HA 0.04 0.06 0.44 -0.75 4.58 4.36 1x27B1 CYS 217 HB2 0.07 -0.03 0.08 -0.04 2.97 3.05 1x27B1 CYS 217 HB3 0.05 0.02 0.07 -0.04 2.97 3.07 1x27B1 THR 218 H 0.03 0.06 -0.06 -0.55 8.28 7.75 1x27B1 THR 218 HA 0.02 0.22 0.85 -0.75 4.39 4.72 1x27B1 THR 218 HB 0.07 -0.07 -0.10 -0.04 4.32 4.18 1x27B1 THR 218 HG23 0.05 0.03 -0.15 -0.04 1.22 1.11 1x27B1 ARG 219 H -0.00 0.10 0.09 -0.55 8.46 8.09 1x27B1 ARG 219 HA -0.07 0.22 0.57 -0.75 4.34 4.31 1x27B1 ARG 219 HB2 -0.03 -0.04 -0.03 -0.04 1.90 1.75 1x27B1 ARG 219 HB3 -0.07 0.20 -0.18 -0.04 1.80 1.70 1x27B1 ARG 219 HG2 -0.04 -0.05 -0.42 -0.04 1.67 1.12 1x27B1 ARG 219 HG3 -0.02 -0.09 -0.15 -0.04 1.67 1.38 1x27B1 ARG 219 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 1x27B1 ARG 219 HD3 -0.05 0.14 -0.36 -0.04 3.22 2.91 1x27B1 LEU 220 H -0.24 0.70 0.16 -0.55 8.37 8.43 1x27B1 LEU 220 HA -0.42 0.10 0.51 -0.75 4.35 3.79 1x27B1 LEU 220 HB2 -0.77 0.02 0.01 -0.04 1.64 0.86 1x27B1 LEU 220 HB3 -2.80 -0.04 -0.03 -0.04 1.64 -1.28 1x27B1 LEU 220 HG -0.37 0.15 -0.07 -0.04 1.64 1.31 1x27B1 LEU 220 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.14 1x27B1 LEU 220 HD23 -0.39 -0.02 -0.21 -0.04 0.89 0.23 1x27B1 SER 221 H 0.00 0.45 0.28 -0.55 8.46 8.64 1x27B1 SER 221 HA 0.02 0.04 0.33 -0.75 4.49 4.12 1x27B1 SER 221 HB2 0.05 -0.05 0.02 -0.04 3.95 3.93 1x27B1 SER 221 HB3 0.02 -0.05 0.00 -0.04 3.93 3.86 1x27B1 ARG 222 H 0.34 0.37 -0.08 -0.55 8.46 8.53 1x27B1 ARG 222 HA 0.25 0.12 0.46 -0.75 4.34 4.42 1x27B1 ARG 222 HB2 0.08 0.12 -0.09 -0.04 1.90 1.97 1x27B1 ARG 222 HB3 0.09 0.08 0.05 -0.04 1.80 1.97 1x27B1 ARG 222 HG2 0.06 -0.11 -0.60 -0.04 1.67 0.98 1x27B1 ARG 222 HG3 0.07 -0.07 -0.20 -0.04 1.67 1.43 1x27B1 ARG 222 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.07 1x27B1 ARG 222 HD3 0.03 0.04 -0.09 -0.04 3.22 3.15 1x27B1 PRO 223 HA -0.47 0.15 0.57 -0.51 4.44 4.18 1x27B1 PRO 223 HB2 0.04 0.36 -0.05 -0.04 2.28 2.60 1x27B1 PRO 223 HB3 0.06 -0.14 -0.14 -0.04 2.02 1.76 1x27B1 PRO 223 HG2 0.06 0.05 0.07 -0.04 2.03 2.16 1x27B1 PRO 223 HG3 0.11 -0.04 0.02 -0.04 2.03 2.09 1x27B1 PRO 223 HD2 0.13 0.10 0.21 -0.04 3.68 4.08 1x27B1 PRO 223 HD3 0.22 0.10 0.08 -0.04 3.65 4.01 1x27B1 CYS 224 H -0.08 0.40 0.36 -0.55 8.50 8.63 1x27B1 CYS 224 HA -0.02 -0.01 0.42 -0.75 4.58 4.21 1x27B1 CYS 224 HB2 -0.11 0.01 -0.01 -0.04 2.97 2.82 1x27B1 CYS 224 HB3 -0.16 -0.04 -0.01 -0.04 2.97 2.72 1x27B1 GLN 225 H -0.01 0.19 0.13 -0.55 8.47 8.24 1x27B1 GLN 225 HA 0.05 0.17 0.96 -0.75 4.36 4.79 1x27B1 GLN 225 HB2 0.01 0.12 0.03 -0.04 2.15 2.27 1x27B1 GLN 225 HB3 0.02 -0.14 0.07 -0.04 2.02 1.92 1x27B1 GLN 225 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 1x27B1 GLN 225 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 1x27B1 GLN 225 HE21 0.04 -0.14 -0.07 -0.04 6.97 6.76 1x27B1 GLN 225 HE22 0.04 0.74 -0.24 -0.04 7.69 8.19 1x27B1 THR 226 H 0.03 0.12 0.04 -0.55 8.28 7.92 1x27B1 THR 226 HA -0.01 0.21 0.52 -0.75 4.39 4.36 1x27B1 THR 226 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 1x27B1 THR 226 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17