============================================================================= 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. PHE 17 1.000 60.662 90.039 26.156 -99.200 -91.000 PHE 22 1.000 56.103 93.026 26.140 -99.200 -91.000 TRP 26 1.040 51.688 94.437 25.263 -99.200 -91.000 TRP6 26 1.020 50.850 92.227 25.580 -99.200 -91.000 TYR 27 0.840 43.353 98.067 24.566 -99.200 -91.000 TYR 44 0.840 47.869 103.092 32.180 -99.200 -91.000 TYR 48 0.840 55.834 98.176 26.233 -99.200 -91.000 TYR 56 0.840 60.192 96.531 23.216 -99.200 -91.000 PHE 63 1.000 38.464 110.949 27.680 -99.200 -91.000 TYR 70 0.840 48.499 110.888 22.391 -99.200 -91.000 TRP 71 1.040 53.074 110.927 31.121 -99.200 -91.000 TRP6 71 1.020 50.855 111.609 31.499 -99.200 -91.000 PHE 75 1.000 60.005 101.100 29.410 -99.200 -91.000 PHE 84 1.000 62.719 95.238 27.730 -99.200 -91.000 TYR 92 0.840 63.007 111.092 32.236 -99.200 -91.000 TYR 98 0.840 61.857 103.038 35.114 -99.200 -91.000 TYR 107 0.840 56.362 86.365 23.837 -99.200 -91.000 HIS 110 0.900 48.644 85.637 29.390 -99.200 -91.000 PHE 114 1.000 58.875 94.432 40.361 -99.200 -91.000 PHE 115 1.000 56.565 98.530 34.076 -99.200 -91.000 TYR 124 0.840 57.737 105.926 44.915 -99.200 -91.000 PHE 125 1.000 56.207 96.696 45.090 -99.200 -91.000 TYR 130 0.840 51.612 96.094 29.751 -99.200 -91.000 PHE 144 1.000 47.781 92.170 38.353 -99.200 -91.000 PHE 147 1.000 54.433 88.299 40.282 -99.200 -91.000 HIS 157 0.900 48.665 99.998 48.508 -99.200 -91.000 PHE 160 1.000 42.067 93.120 38.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8uB1 ASP 6 HA -0.01 -0.10 0.23 -0.75 4.63 4.00 1x8uB1 ASP 6 HB2 0.00 -0.01 0.02 -0.04 2.71 2.67 1x8uB1 ASP 6 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 1x8uB1 LEU 7 H -0.03 0.13 0.13 -0.55 8.37 8.05 1x8uB1 LEU 7 HA -0.02 0.23 0.91 -0.75 4.35 4.72 1x8uB1 LEU 7 HB2 -0.08 -0.08 0.02 -0.04 1.64 1.46 1x8uB1 LEU 7 HB3 -0.08 0.09 0.02 -0.04 1.64 1.63 1x8uB1 LEU 7 HG -0.10 -0.05 -0.13 -0.04 1.64 1.32 1x8uB1 LEU 7 HD13 -0.49 -0.03 -0.09 -0.04 0.93 0.29 1x8uB1 LEU 7 HD23 0.01 0.07 -0.10 -0.04 0.89 0.83 1x8uB1 ILE 8 H -0.05 0.17 0.18 -0.55 8.25 8.00 1x8uB1 ILE 8 HA -0.02 0.06 0.56 -0.75 4.18 4.03 1x8uB1 ILE 8 HB -0.06 -0.09 0.16 -0.04 1.89 1.86 1x8uB1 ILE 8 HG12 -0.08 0.00 0.05 -0.04 1.49 1.41 1x8uB1 ILE 8 HG13 -0.15 -0.03 0.07 -0.04 1.21 1.05 1x8uB1 ILE 8 HG23 0.09 0.05 -0.19 -0.04 0.93 0.84 1x8uB1 ILE 8 HD13 -0.32 0.02 0.01 -0.04 0.88 0.55 1x8uB1 PRO 9 HA 0.02 -0.02 0.34 -0.51 4.44 4.27 1x8uB1 PRO 9 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 1x8uB1 PRO 9 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 1x8uB1 PRO 9 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 1x8uB1 PRO 9 HG3 -0.02 0.05 0.15 -0.04 2.03 2.16 1x8uB1 PRO 9 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1x8uB1 PRO 9 HD3 -0.01 0.11 0.32 -0.04 3.65 4.02 1x8uB1 ALA 10 H -0.02 0.02 0.15 -0.55 8.40 8.00 1x8uB1 ALA 10 HA -0.79 0.10 0.50 -0.75 4.34 3.40 1x8uB1 ALA 10 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.31 1x8uB1 PRO 11 HA -0.20 0.10 0.40 -0.51 4.44 4.23 1x8uB1 PRO 11 HB2 -0.27 0.05 0.03 -0.04 2.28 2.04 1x8uB1 PRO 11 HB3 -0.31 0.18 0.15 -0.04 2.02 1.99 1x8uB1 PRO 11 HG2 -0.39 -0.06 -0.13 -0.04 2.03 1.41 1x8uB1 PRO 11 HG3 -0.48 0.03 0.01 -0.04 2.03 1.55 1x8uB1 PRO 11 HD2 -0.64 -0.04 0.14 -0.04 3.68 3.10 1x8uB1 PRO 11 HD3 -1.41 0.27 0.23 -0.04 3.65 2.70 1x8uB1 PRO 12 HA -0.08 0.07 0.51 -0.51 4.44 4.43 1x8uB1 PRO 12 HB2 -0.09 -0.11 0.05 -0.04 2.28 2.08 1x8uB1 PRO 12 HB3 -0.07 0.02 0.11 -0.04 2.02 2.05 1x8uB1 PRO 12 HG2 -0.08 0.04 0.07 -0.04 2.03 2.03 1x8uB1 PRO 12 HG3 -0.08 0.07 0.08 -0.04 2.03 2.06 1x8uB1 PRO 12 HD2 -0.13 0.12 0.20 -0.04 3.68 3.83 1x8uB1 PRO 12 HD3 -0.12 0.22 0.17 -0.04 3.65 3.87 1x8uB1 LEU 13 H -0.07 0.15 0.14 -0.55 8.37 8.05 1x8uB1 LEU 13 HA -0.17 0.17 0.29 -0.75 4.35 3.89 1x8uB1 LEU 13 HB2 -0.05 -0.05 0.07 -0.04 1.64 1.56 1x8uB1 LEU 13 HB3 -0.07 0.05 0.03 -0.04 1.64 1.62 1x8uB1 LEU 13 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 1x8uB1 LEU 13 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.85 1x8uB1 LEU 13 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 1x8uB1 SER 14 H -0.08 -0.02 -0.55 -0.55 8.46 7.27 1x8uB1 SER 14 HA -0.06 0.09 0.38 -0.75 4.49 4.15 1x8uB1 SER 14 HB2 -0.05 0.02 0.03 -0.04 3.95 3.91 1x8uB1 SER 14 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.82 1x8uB1 LYS 15 H -0.13 0.56 -0.39 -0.55 8.42 7.92 1x8uB1 LYS 15 HA -0.07 0.06 0.47 -0.75 4.32 4.02 1x8uB1 LYS 15 HB2 -0.20 0.14 -0.01 -0.04 1.87 1.75 1x8uB1 LYS 15 HB3 -0.16 0.03 0.10 -0.04 1.79 1.72 1x8uB1 LYS 15 HG2 -0.10 -0.16 -0.07 -0.04 1.46 1.09 1x8uB1 LYS 15 HG3 -0.13 -0.01 0.07 -0.04 1.46 1.35 1x8uB1 LYS 15 HD2 -0.12 0.17 0.06 -0.04 1.69 1.76 1x8uB1 LYS 15 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.56 1x8uB1 LYS 15 HE2 -0.07 -0.08 -0.03 -0.04 2.99 2.78 1x8uB1 LYS 15 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 1x8uB1 VAL 16 H -0.14 0.39 -0.70 -0.55 8.24 7.24 1x8uB1 VAL 16 HA 0.02 0.19 0.88 -0.75 4.13 4.46 1x8uB1 VAL 16 HB -0.27 -0.01 0.09 -0.04 2.12 1.88 1x8uB1 VAL 16 HG13 -0.29 0.01 -0.12 -0.04 0.97 0.52 1x8uB1 VAL 16 HG23 -0.79 0.00 -0.26 -0.04 0.95 -0.13 1x8uB1 PRO 17 HA -0.06 0.03 0.49 -0.51 4.44 4.39 1x8uB1 PRO 17 HB2 -0.12 0.06 -0.04 -0.04 2.28 2.14 1x8uB1 PRO 17 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 1x8uB1 PRO 17 HG2 -0.05 -0.02 -0.01 -0.04 2.03 1.91 1x8uB1 PRO 17 HG3 -0.01 0.05 -0.09 -0.04 2.03 1.95 1x8uB1 PRO 17 HD2 -0.15 0.02 0.12 -0.04 3.68 3.64 1x8uB1 PRO 17 HD3 0.17 0.35 0.05 -0.04 3.65 4.17 1x8uB1 LEU 18 H -0.06 0.08 0.17 -0.55 8.37 8.01 1x8uB1 LEU 18 HA -0.11 0.28 0.81 -0.75 4.35 4.58 1x8uB1 LEU 18 HB2 -0.09 -0.00 0.00 -0.04 1.64 1.51 1x8uB1 LEU 18 HB3 -0.06 -0.10 0.09 -0.04 1.64 1.54 1x8uB1 LEU 18 HG -0.06 0.21 -0.25 -0.04 1.64 1.50 1x8uB1 LEU 18 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.65 1x8uB1 LEU 18 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.70 1x8uB1 GLN 19 H -0.08 0.54 0.14 -0.55 8.47 8.52 1x8uB1 GLN 19 HA -0.00 0.01 0.40 -0.75 4.36 4.02 1x8uB1 GLN 19 HB2 0.01 -0.07 -0.23 -0.04 2.15 1.83 1x8uB1 GLN 19 HB3 0.13 -0.05 0.01 -0.04 2.02 2.06 1x8uB1 GLN 19 HG2 0.20 -0.12 -0.12 -0.04 2.40 2.32 1x8uB1 GLN 19 HG3 0.23 0.18 -0.40 -0.04 2.39 2.36 1x8uB1 GLN 19 HE21 0.06 -0.09 0.06 -0.04 6.97 6.96 1x8uB1 GLN 19 HE22 0.12 0.43 -0.02 -0.04 7.69 8.18 1x8uB1 GLN 20 H 0.04 0.05 0.20 -0.55 8.47 8.21 1x8uB1 GLN 20 HA 0.04 0.09 0.43 -0.75 4.36 4.17 1x8uB1 GLN 20 HB2 0.05 -0.02 0.03 -0.04 2.15 2.17 1x8uB1 GLN 20 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1x8uB1 GLN 20 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 1x8uB1 GLN 20 HG3 0.02 0.03 0.12 -0.04 2.39 2.52 1x8uB1 GLN 20 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1x8uB1 GLN 20 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1x8uB1 ASN 21 H 0.07 0.11 0.16 -0.55 8.53 8.33 1x8uB1 ASN 21 HA 0.08 0.02 0.33 -0.75 4.76 4.44 1x8uB1 ASN 21 HB2 0.06 -0.05 -0.09 -0.04 2.88 2.75 1x8uB1 ASN 21 HB3 0.08 0.12 -0.18 -0.04 2.79 2.78 1x8uB1 ASN 21 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1x8uB1 ASN 21 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 1x8uB1 PHE 22 H 0.25 0.14 -0.24 -0.55 8.34 7.93 1x8uB1 PHE 22 HA 0.26 0.07 0.23 -0.75 4.62 4.41 1x8uB1 PHE 22 HB2 0.05 0.26 -0.15 -0.04 3.15 3.28 1x8uB1 PHE 22 HB3 0.06 -0.12 -0.32 -0.04 3.06 2.64 1x8uB1 PHE 22 HD2 0.13 -0.00 -0.17 -0.04 7.28 7.19 1x8uB1 PHE 22 HE2 0.20 0.01 -0.10 -0.04 7.38 7.45 1x8uB1 PHE 22 HZ -0.35 0.06 -0.12 -0.04 7.32 6.86 1x8uB1 GLN 23 H -0.46 0.18 0.01 -0.55 8.47 7.66 1x8uB1 GLN 23 HA -0.14 0.17 0.88 -0.75 4.36 4.53 1x8uB1 GLN 23 HB2 -0.68 0.03 0.14 -0.04 2.15 1.60 1x8uB1 GLN 23 HB3 -0.32 -0.14 0.09 -0.04 2.02 1.61 1x8uB1 GLN 23 HG2 -0.11 -0.03 -0.04 -0.04 2.40 2.18 1x8uB1 GLN 23 HG3 -0.08 0.27 -0.32 -0.04 2.39 2.22 1x8uB1 GLN 23 HE21 -0.05 -0.05 -0.00 -0.04 6.97 6.83 1x8uB1 GLN 23 HE22 -0.02 0.17 0.00 -0.04 7.69 7.81 1x8uB1 ASP 24 H 0.01 0.28 0.02 -0.55 8.40 8.17 1x8uB1 ASP 24 HA 0.34 0.07 0.28 -0.75 4.63 4.56 1x8uB1 ASP 24 HB2 0.19 0.05 -0.08 -0.04 2.71 2.83 1x8uB1 ASP 24 HB3 0.46 0.05 0.06 -0.04 2.70 3.24 1x8uB1 ASN 25 H 0.01 0.07 -0.25 -0.55 8.53 7.81 1x8uB1 ASN 25 HA 0.05 0.06 0.35 -0.75 4.76 4.46 1x8uB1 ASN 25 HB2 -0.02 0.00 0.07 -0.04 2.88 2.89 1x8uB1 ASN 25 HB3 -0.08 -0.07 0.03 -0.04 2.79 2.62 1x8uB1 ASN 25 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.90 1x8uB1 ASN 25 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.55 1x8uB1 GLN 26 H -0.17 0.11 -0.20 -0.55 8.47 7.67 1x8uB1 GLN 26 HA -0.07 0.08 0.41 -0.75 4.36 4.02 1x8uB1 GLN 26 HB2 -0.74 0.02 -0.11 -0.04 2.15 1.28 1x8uB1 GLN 26 HB3 -0.28 -0.01 0.03 -0.04 2.02 1.72 1x8uB1 GLN 26 HG2 -0.41 -0.09 0.08 -0.04 2.40 1.94 1x8uB1 GLN 26 HG3 -0.95 0.00 0.02 -0.04 2.39 1.42 1x8uB1 GLN 26 HE21 -0.13 0.01 -0.02 -0.04 6.97 6.79 1x8uB1 GLN 26 HE22 -0.20 -0.02 -0.00 -0.04 7.69 7.42 1x8uB1 PHE 27 H 0.23 0.22 -0.26 -0.55 8.34 7.97 1x8uB1 PHE 27 HA 0.49 0.05 0.47 -0.75 4.62 4.88 1x8uB1 PHE 27 HB2 0.17 -0.10 -0.04 -0.04 3.15 3.14 1x8uB1 PHE 27 HB3 0.40 0.02 0.00 -0.04 3.06 3.44 1x8uB1 PHE 27 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.06 1x8uB1 PHE 27 HE2 -1.00 -0.05 -0.12 -0.04 7.38 6.18 1x8uB1 PHE 27 HZ -0.47 -0.03 -0.13 -0.04 7.32 6.65 1x8uB1 GLN 28 H 0.28 0.28 -0.26 -0.55 8.47 8.23 1x8uB1 GLN 28 HA 0.28 -0.03 0.31 -0.75 4.36 4.17 1x8uB1 GLN 28 HB2 0.25 -0.06 0.25 -0.04 2.15 2.54 1x8uB1 GLN 28 HB3 0.40 -0.05 0.11 -0.04 2.02 2.44 1x8uB1 GLN 28 HG2 0.08 0.29 0.09 -0.04 2.40 2.82 1x8uB1 GLN 28 HG3 0.04 -0.06 -0.18 -0.04 2.39 2.15 1x8uB1 GLN 28 HE21 0.04 -0.15 0.05 -0.04 6.97 6.87 1x8uB1 GLN 28 HE22 0.04 0.48 0.19 -0.04 7.69 8.36 1x8uB1 GLY 29 H 0.12 0.99 0.45 -0.55 8.43 9.44 1x8uB1 GLY 29 HA2 -0.06 -0.08 0.38 -0.51 4.01 3.75 1x8uB1 GLY 29 HA3 -0.20 0.21 0.87 -0.51 4.01 4.38 1x8uB1 LYS 30 H -0.27 0.11 0.19 -0.55 8.42 7.90 1x8uB1 LYS 30 HA -0.15 0.17 0.92 -0.75 4.32 4.51 1x8uB1 LYS 30 HB2 -0.16 -0.08 0.03 -0.04 1.87 1.61 1x8uB1 LYS 30 HB3 -0.26 0.01 0.11 -0.04 1.79 1.61 1x8uB1 LYS 30 HG2 -0.50 0.07 -0.36 -0.04 1.46 0.63 1x8uB1 LYS 30 HG3 -0.24 -0.05 -0.12 -0.04 1.46 1.01 1x8uB1 LYS 30 HD2 -0.26 -0.05 -0.06 -0.04 1.69 1.28 1x8uB1 LYS 30 HD3 -0.67 0.09 -0.11 -0.04 1.68 0.95 1x8uB1 LYS 30 HE2 -0.13 -0.05 -0.14 -0.04 2.99 2.63 1x8uB1 LYS 30 HE3 -0.10 -0.07 -0.10 -0.04 2.99 2.69 1x8uB1 TRP 31 H -0.08 0.48 0.34 -0.55 7.97 8.16 1x8uB1 TRP 31 HA -0.28 0.28 0.89 -0.75 4.62 4.75 1x8uB1 TRP 31 HB2 -0.80 0.04 0.12 -0.04 3.23 2.55 1x8uB1 TRP 31 HB3 -0.80 -0.07 -0.03 -0.04 3.23 2.30 1x8uB1 TRP 31 HD1 -0.52 0.01 -0.11 -0.04 7.22 6.55 1x8uB1 TRP 31 HE1 -1.67 0.39 -0.01 -0.04 10.20 8.87 1x8uB1 TRP 31 HE3 -0.06 0.03 -0.53 -0.04 7.59 6.98 1x8uB1 TRP 31 HZ2 -0.50 -0.02 -0.04 -0.04 7.44 6.83 1x8uB1 TRP 31 HZ3 -0.01 -0.04 -0.65 -0.04 7.13 6.38 1x8uB1 TRP 31 HH2 -0.14 -0.24 -0.42 -0.04 7.19 6.35 1x8uB1 TYR 32 H 0.22 0.78 0.31 -0.55 8.29 9.05 1x8uB1 TYR 32 HA -0.02 0.11 0.81 -0.75 4.56 4.70 1x8uB1 TYR 32 HB2 0.07 0.17 -0.03 -0.04 3.06 3.23 1x8uB1 TYR 32 HB3 0.02 -0.00 -0.13 -0.04 2.98 2.83 1x8uB1 TYR 32 HD2 -0.00 0.07 -0.37 -0.04 7.15 6.81 1x8uB1 TYR 32 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 1x8uB1 VAL 33 H -0.03 0.54 0.28 -0.55 8.24 8.48 1x8uB1 VAL 33 HA 0.10 0.17 0.91 -0.75 4.13 4.56 1x8uB1 VAL 33 HB -0.56 -0.03 0.21 -0.04 2.12 1.70 1x8uB1 VAL 33 HG13 -0.10 -0.03 -0.07 -0.04 0.97 0.73 1x8uB1 VAL 33 HG23 -0.44 0.01 -0.12 -0.04 0.95 0.37 1x8uB1 VAL 34 H 0.05 0.50 0.27 -0.55 8.24 8.51 1x8uB1 VAL 34 HA 0.07 0.17 0.57 -0.75 4.13 4.19 1x8uB1 VAL 34 HB 0.04 -0.03 -0.13 -0.04 2.12 1.96 1x8uB1 VAL 34 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.95 1x8uB1 VAL 34 HG23 0.13 0.03 -0.16 -0.04 0.95 0.91 1x8uB1 GLY 35 H -0.15 0.22 0.14 -0.55 8.43 8.09 1x8uB1 GLY 35 HA2 -0.41 0.30 0.88 -0.51 4.01 4.27 1x8uB1 GLY 35 HA3 -0.72 -0.06 0.33 -0.51 4.01 3.05 1x8uB1 LEU 36 H -0.18 0.89 0.36 -0.55 8.37 8.89 1x8uB1 LEU 36 HA 0.06 0.22 1.14 -0.75 4.35 5.02 1x8uB1 LEU 36 HB2 0.00 -0.04 -0.21 -0.04 1.64 1.35 1x8uB1 LEU 36 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1x8uB1 LEU 36 HG 0.16 -0.01 -0.08 -0.04 1.64 1.67 1x8uB1 LEU 36 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1x8uB1 LEU 36 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 1x8uB1 ALA 37 H 0.15 0.61 0.43 -0.55 8.40 9.05 1x8uB1 ALA 37 HA 0.01 0.28 0.88 -0.75 4.34 4.76 1x8uB1 ALA 37 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 1x8uB1 GLY 38 H -0.05 0.59 0.33 -0.55 8.43 8.75 1x8uB1 GLY 38 HA2 -0.52 0.05 0.40 -0.51 4.01 3.44 1x8uB1 GLY 38 HA3 -0.23 0.12 0.80 -0.51 4.01 4.19 1x8uB1 ASN 39 H -1.08 0.28 0.27 -0.55 8.53 7.45 1x8uB1 ASN 39 HA -0.25 0.09 0.47 -0.75 4.76 4.31 1x8uB1 ASN 39 HB2 -0.08 -0.19 0.30 -0.04 2.88 2.87 1x8uB1 ASN 39 HB3 -0.25 0.12 0.18 -0.04 2.79 2.81 1x8uB1 ASN 39 HD21 -0.08 0.34 0.30 -0.04 7.03 7.55 1x8uB1 ASN 39 HD22 0.03 0.12 0.02 -0.04 7.74 7.87 1x8uB1 ALA 40 H -0.09 -0.03 -0.52 -0.55 8.40 7.21 1x8uB1 ILE 41 H 0.01 0.43 -0.03 -0.55 8.25 8.11 1x8uB1 ILE 41 HA -0.06 0.10 0.76 -0.75 4.18 4.22 1x8uB1 ILE 41 HB -0.02 0.12 0.03 -0.04 1.89 1.98 1x8uB1 ILE 41 HG12 -0.06 -0.10 -0.21 -0.04 1.49 1.08 1x8uB1 ILE 41 HG13 -0.02 -0.06 -0.36 -0.04 1.21 0.73 1x8uB1 ILE 41 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.62 1x8uB1 ILE 41 HD13 -0.05 0.02 -0.18 -0.04 0.88 0.62 1x8uB1 LEU 42 H -0.10 0.14 0.06 -0.55 8.37 7.92 1x8uB1 LEU 42 HA -0.35 0.28 0.82 -0.75 4.35 4.36 1x8uB1 LEU 42 HB2 -0.17 -0.05 -0.21 -0.04 1.64 1.18 1x8uB1 LEU 42 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 1x8uB1 LEU 42 HG -0.67 0.10 -0.04 -0.04 1.64 0.99 1x8uB1 LEU 42 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.72 1x8uB1 LEU 42 HD23 -0.25 0.11 0.09 -0.04 0.89 0.79 1x8uB1 ARG 43 H -0.11 0.73 0.20 -0.55 8.46 8.72 1x8uB1 ARG 43 HA -0.02 -0.08 0.39 -0.75 4.34 3.87 1x8uB1 GLU 44 H 0.00 -0.01 0.01 -0.55 8.60 8.06 1x8uB1 GLU 44 HA -0.02 0.25 0.77 -0.75 4.29 4.55 1x8uB1 PRO 48 HA 0.02 -0.17 0.18 -0.51 4.44 3.97 1x8uB1 PRO 48 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 1x8uB1 PRO 48 HB3 0.03 0.00 0.04 -0.04 2.02 2.06 1x8uB1 PRO 48 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1x8uB1 PRO 48 HG3 0.02 -0.04 0.27 -0.04 2.03 2.23 1x8uB1 PRO 48 HD2 0.01 0.00 0.11 -0.04 3.68 3.77 1x8uB1 PRO 48 HD3 0.01 -0.01 0.07 -0.04 3.65 3.68 1x8uB1 GLN 49 H 0.03 0.05 0.03 -0.55 8.47 8.04 1x8uB1 LYS 50 H 0.05 0.10 0.23 -0.55 8.42 8.24 1x8uB1 LYS 50 HA 0.08 0.13 0.73 -0.75 4.32 4.51 1x8uB1 LYS 50 HB2 0.07 -0.05 0.19 -0.04 1.87 2.05 1x8uB1 LYS 50 HB3 0.13 0.08 0.04 -0.04 1.79 2.01 1x8uB1 LYS 50 HG2 0.09 0.04 0.10 -0.04 1.46 1.65 1x8uB1 LYS 50 HG3 0.05 0.07 0.09 -0.04 1.46 1.63 1x8uB1 LYS 50 HD2 0.03 0.03 0.10 -0.04 1.69 1.81 1x8uB1 LYS 50 HD3 0.19 -0.03 0.08 -0.04 1.68 1.88 1x8uB1 LYS 50 HE2 0.12 -0.04 0.05 -0.04 2.99 3.09 1x8uB1 LYS 50 HE3 0.04 0.04 0.05 -0.04 2.99 3.08 1x8uB1 MET 51 H 0.10 0.55 0.13 -0.55 8.47 8.71 1x8uB1 MET 51 HA 0.13 0.09 0.36 -0.75 4.52 4.34 1x8uB1 MET 51 HB2 0.07 0.04 -0.49 -0.04 2.15 1.73 1x8uB1 MET 51 HB3 0.10 -0.17 0.02 -0.04 2.03 1.94 1x8uB1 MET 51 HG2 0.17 0.02 -0.10 -0.04 2.63 2.67 1x8uB1 MET 51 HG3 0.07 0.30 0.03 -0.04 2.56 2.93 1x8uB1 MET 51 HE3 0.03 0.10 -0.03 -0.04 2.10 2.17 1x8uB1 TYR 52 H 0.04 0.24 0.31 -0.55 8.29 8.33 1x8uB1 TYR 52 HA 0.07 0.15 0.84 -0.75 4.56 4.87 1x8uB1 TYR 52 HB2 0.01 0.17 0.16 -0.04 3.06 3.36 1x8uB1 TYR 52 HB3 0.02 -0.00 -0.03 -0.04 2.98 2.93 1x8uB1 TYR 52 HD2 -0.00 0.11 -0.10 -0.04 7.15 7.11 1x8uB1 TYR 52 HE2 -0.03 -0.02 -0.13 -0.04 6.85 6.63 1x8uB1 ALA 53 H 0.16 0.58 0.38 -0.55 8.40 8.98 1x8uB1 ALA 53 HA -0.13 0.18 1.16 -0.75 4.34 4.80 1x8uB1 ALA 53 HB3 -0.17 -0.00 0.01 -0.04 1.41 1.20 1x8uB1 THR 54 H -0.12 0.78 0.36 -0.55 8.28 8.76 1x8uB1 THR 54 HA 0.01 0.20 1.07 -0.75 4.39 4.92 1x8uB1 THR 54 HB 0.02 -0.00 0.01 -0.04 4.32 4.32 1x8uB1 THR 54 HG23 -0.11 -0.01 -0.28 -0.04 1.22 0.78 1x8uB1 ILE 55 H -0.06 0.80 0.34 -0.55 8.25 8.78 1x8uB1 ILE 55 HA 0.04 0.22 0.87 -0.75 4.18 4.56 1x8uB1 ILE 55 HB -0.02 -0.03 0.18 -0.04 1.89 1.98 1x8uB1 ILE 55 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.22 1x8uB1 ILE 55 HG13 -0.03 -0.01 -0.15 -0.04 1.21 0.98 1x8uB1 ILE 55 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.60 1x8uB1 ILE 55 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 1x8uB1 TYR 56 H 0.26 0.78 0.24 -0.55 8.29 9.03 1x8uB1 TYR 56 HA 0.00 0.17 0.87 -0.75 4.56 4.85 1x8uB1 TYR 56 HB2 0.03 0.20 0.16 -0.04 3.06 3.41 1x8uB1 TYR 56 HB3 -0.27 -0.08 -0.09 -0.04 2.98 2.50 1x8uB1 TYR 56 HD2 -0.34 0.06 -0.17 -0.04 7.15 6.67 1x8uB1 TYR 56 HE2 0.05 -0.01 -0.20 -0.04 6.85 6.65 1x8uB1 GLU 57 H 0.15 0.67 0.23 -0.55 8.60 9.09 1x8uB1 GLU 57 HA 0.16 0.11 0.91 -0.75 4.29 4.72 1x8uB1 GLU 57 HB2 0.06 0.03 0.00 -0.04 2.09 2.13 1x8uB1 GLU 57 HB3 0.08 -0.07 0.23 -0.04 1.99 2.19 1x8uB1 GLU 57 HG2 0.07 0.12 -0.19 -0.04 2.34 2.30 1x8uB1 GLU 57 HG3 0.05 0.00 -0.00 -0.04 2.34 2.35 1x8uB1 LEU 58 H 0.23 0.19 0.12 -0.55 8.37 8.37 1x8uB1 LEU 58 HA -0.06 0.09 0.38 -0.75 4.35 4.00 1x8uB1 LEU 58 HB2 0.16 0.03 0.12 -0.04 1.64 1.92 1x8uB1 LEU 58 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.61 1x8uB1 LEU 58 HG -0.10 0.02 -0.16 -0.04 1.64 1.37 1x8uB1 LEU 58 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.73 1x8uB1 LEU 58 HD23 -0.18 0.04 -0.13 -0.04 0.89 0.58 1x8uB1 LYS 59 H -0.02 0.71 0.39 -0.55 8.42 8.94 1x8uB1 LYS 59 HA 0.03 0.18 0.85 -0.75 4.32 4.62 1x8uB1 LYS 59 HB2 0.03 0.08 0.19 -0.04 1.87 2.12 1x8uB1 LYS 59 HB3 0.03 -0.20 0.05 -0.04 1.79 1.62 1x8uB1 LYS 59 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 1x8uB1 LYS 59 HG3 0.05 0.12 0.00 -0.04 1.46 1.60 1x8uB1 LYS 59 HD2 0.05 -0.04 -0.12 -0.04 1.69 1.54 1x8uB1 LYS 59 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1x8uB1 LYS 59 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1x8uB1 LYS 59 HE3 0.05 0.00 -0.11 -0.04 2.99 2.89 1x8uB1 GLU 60 H 0.02 0.20 0.16 -0.55 8.60 8.43 1x8uB1 ASP 61 H 0.02 -0.03 -0.51 -0.55 8.40 7.33 1x8uB1 ASP 61 HA 0.02 0.17 0.56 -0.75 4.63 4.63 1x8uB1 ASP 61 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 1x8uB1 ASP 61 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 1x8uB1 LYS 62 H 0.00 1.02 -0.19 -0.55 8.42 8.70 1x8uB1 LYS 62 HA -0.02 -0.00 0.30 -0.75 4.32 3.84 1x8uB1 LYS 62 HB2 0.04 0.29 0.17 -0.04 1.87 2.33 1x8uB1 LYS 62 HB3 0.04 -0.09 0.21 -0.04 1.79 1.91 1x8uB1 LYS 62 HG2 0.02 0.06 -0.32 -0.04 1.46 1.18 1x8uB1 LYS 62 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.36 1x8uB1 LYS 62 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 1x8uB1 LYS 62 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 1x8uB1 LYS 62 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1x8uB1 LYS 62 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1x8uB1 SER 63 H 0.02 -0.05 -0.25 -0.55 8.46 7.63 1x8uB1 SER 63 HA 0.13 0.23 0.86 -0.75 4.49 4.96 1x8uB1 SER 63 HB2 0.07 -0.10 -0.04 -0.04 3.95 3.84 1x8uB1 SER 63 HB3 0.11 0.01 -0.14 -0.04 3.93 3.87 1x8uB1 TYR 64 H 0.27 0.67 0.30 -0.55 8.29 8.99 1x8uB1 TYR 64 HA 0.12 0.28 0.93 -0.75 4.56 5.13 1x8uB1 TYR 64 HB2 0.11 -0.02 0.08 -0.04 3.06 3.19 1x8uB1 TYR 64 HB3 0.06 0.04 -0.22 -0.04 2.98 2.82 1x8uB1 TYR 64 HD2 0.01 -0.03 -0.34 -0.04 7.15 6.74 1x8uB1 TYR 64 HE2 0.30 0.00 -0.15 -0.04 6.85 6.96 1x8uB1 ASN 65 H 0.14 0.58 0.28 -0.55 8.53 8.98 1x8uB1 ASN 65 HA 0.01 0.12 0.88 -0.75 4.76 5.02 1x8uB1 ASN 65 HB2 0.04 0.00 0.14 -0.04 2.88 3.03 1x8uB1 ASN 65 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1x8uB1 ASN 65 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1x8uB1 ASN 65 HD22 -0.01 -0.01 -0.15 -0.04 7.74 7.53 1x8uB1 VAL 66 H -0.15 0.68 0.31 -0.55 8.24 8.53 1x8uB1 VAL 66 HA -0.35 0.43 1.08 -0.75 4.13 4.53 1x8uB1 VAL 66 HB -0.60 -0.09 -0.06 -0.04 2.12 1.33 1x8uB1 VAL 66 HG13 -0.76 0.01 -0.31 -0.04 0.97 -0.14 1x8uB1 VAL 66 HG23 -1.15 0.02 -0.31 -0.04 0.95 -0.53 1x8uB1 THR 67 H -0.14 0.52 0.32 -0.55 8.28 8.42 1x8uB1 THR 67 HA 0.02 0.44 1.34 -0.75 4.39 5.42 1x8uB1 THR 67 HB 0.04 -0.02 -0.04 -0.04 4.32 4.26 1x8uB1 THR 67 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1x8uB1 SER 68 H 0.14 0.87 0.43 -0.55 8.46 9.34 1x8uB1 SER 68 HA 0.09 0.25 1.16 -0.75 4.49 5.23 1x8uB1 SER 68 HB2 0.10 -0.04 0.12 -0.04 3.95 4.09 1x8uB1 SER 68 HB3 0.10 0.03 -0.07 -0.04 3.93 3.94 1x8uB1 VAL 69 H 0.11 0.61 0.35 -0.55 8.24 8.76 1x8uB1 VAL 69 HA -0.07 0.40 1.16 -0.75 4.13 4.86 1x8uB1 VAL 69 HB 0.01 -0.06 0.00 -0.04 2.12 2.03 1x8uB1 VAL 69 HG13 -0.38 0.02 -0.19 -0.04 0.97 0.38 1x8uB1 VAL 69 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1x8uB1 LEU 70 H 0.02 0.63 0.34 -0.55 8.37 8.81 1x8uB1 LEU 70 HA 0.14 0.18 0.89 -0.75 4.35 4.81 1x8uB1 LEU 70 HB2 0.09 -0.04 -0.20 -0.04 1.64 1.45 1x8uB1 LEU 70 HB3 0.02 0.06 0.03 -0.04 1.64 1.70 1x8uB1 LEU 70 HG 0.12 0.06 -0.17 -0.04 1.64 1.61 1x8uB1 LEU 70 HD13 -0.42 0.00 -0.12 -0.04 0.93 0.34 1x8uB1 LEU 70 HD23 -0.23 -0.02 -0.46 -0.04 0.89 0.14 1x8uB1 PHE 71 H 0.23 0.27 0.13 -0.55 8.34 8.42 1x8uB1 PHE 71 HA -0.00 0.24 0.77 -0.75 4.62 4.88 1x8uB1 PHE 71 HB2 0.02 0.07 0.00 -0.04 3.15 3.21 1x8uB1 PHE 71 HB3 0.03 0.02 0.19 -0.04 3.06 3.26 1x8uB1 PHE 71 HD2 0.01 0.17 -0.05 -0.04 7.28 7.37 1x8uB1 PHE 71 HE2 0.01 0.02 -0.20 -0.04 7.38 7.17 1x8uB1 PHE 71 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1x8uB1 ARG 72 H 0.01 0.74 0.26 -0.55 8.46 8.92 1x8uB1 ARG 72 HA -0.21 0.10 0.80 -0.75 4.34 4.27 1x8uB1 LYS 73 H -0.20 0.17 0.12 -0.55 8.42 7.96 1x8uB1 LYS 73 HA -0.13 0.03 0.33 -0.75 4.32 3.79 1x8uB1 LYS 74 H -0.43 0.03 -0.18 -0.55 8.42 7.28 1x8uB1 LYS 74 HA -0.08 -0.03 0.20 -0.75 4.32 3.66 1x8uB1 LYS 74 HB2 -0.02 -0.04 -0.33 -0.04 1.87 1.44 1x8uB1 LYS 74 HB3 0.05 0.07 0.21 -0.04 1.79 2.08 1x8uB1 LYS 74 HG2 0.19 -0.01 0.06 -0.04 1.46 1.66 1x8uB1 LYS 74 HG3 0.09 -0.03 0.02 -0.04 1.46 1.50 1x8uB1 LYS 74 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1x8uB1 LYS 74 HD3 0.07 -0.01 0.01 -0.04 1.68 1.70 1x8uB1 LYS 74 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1x8uB1 LYS 74 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 1x8uB1 LYS 75 H -0.02 0.26 -0.28 -0.55 8.42 7.82 1x8uB1 LYS 75 HA 0.19 0.11 0.73 -0.75 4.32 4.59 1x8uB1 LYS 75 HB2 0.04 0.13 -0.09 -0.04 1.87 1.91 1x8uB1 LYS 75 HB3 0.07 -0.02 0.03 -0.04 1.79 1.84 1x8uB1 LYS 75 HG2 0.07 0.07 0.05 -0.04 1.46 1.61 1x8uB1 LYS 75 HG3 0.03 0.14 -0.29 -0.04 1.46 1.30 1x8uB1 LYS 75 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1x8uB1 LYS 75 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 1x8uB1 LYS 75 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1x8uB1 LYS 75 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1x8uB1 CYS 76 H 0.11 0.18 0.14 -0.55 8.50 8.39 1x8uB1 CYS 76 HA 0.07 0.23 0.91 -0.75 4.58 5.03 1x8uB1 CYS 76 HB2 0.11 -0.01 0.16 -0.04 2.97 3.19 1x8uB1 CYS 76 HB3 -0.30 0.07 -0.03 -0.04 2.97 2.67 1x8uB1 ASP 77 H -0.02 0.84 0.36 -0.55 8.40 9.03 1x8uB1 ASP 77 HA -0.05 0.11 0.88 -0.75 4.63 4.82 1x8uB1 ASP 77 HB2 0.26 -0.03 0.08 -0.04 2.71 2.98 1x8uB1 ASP 77 HB3 0.01 0.05 -0.08 -0.04 2.70 2.64 1x8uB1 TYR 78 H 0.07 0.18 0.18 -0.55 8.29 8.17 1x8uB1 TYR 78 HA 0.14 0.40 1.01 -0.75 4.56 5.36 1x8uB1 TYR 78 HB2 -0.04 -0.03 0.07 -0.04 3.06 3.02 1x8uB1 TYR 78 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.91 1x8uB1 TYR 78 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 1x8uB1 TYR 78 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 1x8uB1 TRP 79 H 0.34 0.55 0.31 -0.55 7.97 8.63 1x8uB1 TRP 79 HA 0.01 0.11 0.76 -0.75 4.62 4.75 1x8uB1 TRP 79 HB2 -0.04 0.06 0.09 -0.04 3.23 3.30 1x8uB1 TRP 79 HB3 -0.05 -0.01 -0.04 -0.04 3.23 3.10 1x8uB1 TRP 79 HD1 -0.06 0.02 -0.03 -0.04 7.22 7.11 1x8uB1 TRP 79 HE1 -0.06 0.00 -0.05 -0.04 10.20 10.06 1x8uB1 TRP 79 HE3 -0.07 0.07 -0.39 -0.04 7.59 7.16 1x8uB1 TRP 79 HZ2 -0.06 -0.00 -0.06 -0.04 7.44 7.27 1x8uB1 TRP 79 HZ3 -0.08 -0.04 -0.16 -0.04 7.13 6.82 1x8uB1 TRP 79 HH2 -0.07 -0.02 -0.09 -0.04 7.19 6.97 1x8uB1 ILE 80 H 0.09 0.22 0.15 -0.55 8.25 8.16 1x8uB1 ILE 80 HA 0.04 0.46 1.22 -0.75 4.18 5.14 1x8uB1 ILE 80 HB 0.01 0.03 0.02 -0.04 1.89 1.91 1x8uB1 ILE 80 HG12 0.02 -0.04 0.12 -0.04 1.49 1.55 1x8uB1 ILE 80 HG13 0.03 0.02 -0.11 -0.04 1.21 1.11 1x8uB1 ILE 80 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.71 1x8uB1 ILE 80 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1x8uB1 ARG 81 H -0.05 0.62 0.39 -0.55 8.46 8.87 1x8uB1 ARG 81 HA 0.09 0.15 0.64 -0.75 4.34 4.47 1x8uB1 ARG 81 HB2 -0.08 -0.02 -0.15 -0.04 1.90 1.61 1x8uB1 ARG 81 HB3 0.07 -0.03 0.09 -0.04 1.80 1.88 1x8uB1 ARG 81 HG2 0.04 -0.09 -0.73 -0.04 1.67 0.84 1x8uB1 ARG 81 HG3 -0.01 -0.01 -0.19 -0.04 1.67 1.41 1x8uB1 ARG 81 HD2 -0.22 -0.02 -0.03 -0.04 3.22 2.91 1x8uB1 ARG 81 HD3 0.10 0.04 0.20 -0.04 3.22 3.53 1x8uB1 THR 82 H 0.13 0.30 0.20 -0.55 8.28 8.36 1x8uB1 THR 82 HA 0.04 0.30 1.13 -0.75 4.39 5.11 1x8uB1 THR 82 HB 0.13 -0.12 0.08 -0.04 4.32 4.37 1x8uB1 THR 82 HG23 0.12 0.01 -0.14 -0.04 1.22 1.17 1x8uB1 PHE 83 H 0.25 0.70 0.31 -0.55 8.34 9.05 1x8uB1 PHE 83 HA 0.17 0.29 1.10 -0.75 4.62 5.42 1x8uB1 PHE 83 HB2 0.18 -0.05 0.12 -0.04 3.15 3.36 1x8uB1 PHE 83 HB3 0.22 0.01 -0.09 -0.04 3.06 3.15 1x8uB1 PHE 83 HD2 0.07 0.04 -0.40 -0.04 7.28 6.96 1x8uB1 PHE 83 HE2 0.26 0.01 -0.21 -0.04 7.38 7.40 1x8uB1 PHE 83 HZ 0.13 0.03 -0.20 -0.04 7.32 7.23 1x8uB1 VAL 84 H 0.29 0.70 0.26 -0.55 8.24 8.94 1x8uB1 VAL 84 HA 0.28 0.22 1.15 -0.75 4.13 5.02 1x8uB1 VAL 84 HB 0.14 0.03 0.02 -0.04 2.12 2.27 1x8uB1 VAL 84 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.87 1x8uB1 VAL 84 HG23 0.12 0.03 -0.15 -0.04 0.95 0.90 1x8uB1 PRO 85 HA -0.09 0.12 0.56 -0.51 4.44 4.53 1x8uB1 PRO 85 HB2 0.05 0.02 0.10 -0.04 2.28 2.41 1x8uB1 PRO 85 HB3 0.02 -0.00 0.12 -0.04 2.02 2.11 1x8uB1 PRO 85 HG2 0.12 0.13 0.12 -0.04 2.03 2.36 1x8uB1 PRO 85 HG3 0.31 0.02 0.22 -0.04 2.03 2.54 1x8uB1 PRO 85 HD2 0.14 0.08 0.16 -0.04 3.68 4.01 1x8uB1 PRO 85 HD3 0.24 0.06 0.39 -0.04 3.65 4.30 1x8uB1 GLY 86 H -0.24 0.44 0.04 -0.55 8.43 8.12 1x8uB1 GLY 86 HA2 -0.01 0.14 0.53 -0.51 4.01 4.15 1x8uB1 GLY 86 HA3 -0.08 -0.07 0.25 -0.51 4.01 3.60 1x8uB1 SER 87 H -0.05 0.08 0.12 -0.55 8.46 8.07 1x8uB1 SER 87 HA -0.03 0.14 0.40 -0.75 4.49 4.25 1x8uB1 SER 87 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1x8uB1 SER 87 HB3 -0.02 0.00 0.09 -0.04 3.93 3.97 1x8uB1 GLN 88 H -0.10 0.01 -0.09 -0.55 8.47 7.75 1x8uB1 GLN 88 HA -0.05 0.23 0.89 -0.75 4.36 4.69 1x8uB1 GLN 88 HB2 -0.10 -0.09 0.03 -0.04 2.15 1.95 1x8uB1 GLN 88 HB3 -0.08 0.18 -0.03 -0.04 2.02 2.05 1x8uB1 GLN 88 HG2 -0.04 -0.09 -0.12 -0.04 2.40 2.11 1x8uB1 GLN 88 HG3 -0.05 0.02 -0.02 -0.04 2.39 2.30 1x8uB1 GLN 88 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.92 1x8uB1 GLN 88 HE22 -0.02 -0.03 -0.11 -0.04 7.69 7.49 1x8uB1 PRO 89 HA -0.06 0.05 0.50 -0.51 4.44 4.42 1x8uB1 PRO 89 HB2 0.17 -0.03 0.08 -0.04 2.28 2.46 1x8uB1 PRO 89 HB3 0.16 0.03 0.11 -0.04 2.02 2.28 1x8uB1 PRO 89 HG2 0.05 0.01 0.12 -0.04 2.03 2.17 1x8uB1 PRO 89 HG3 0.03 0.08 0.08 -0.04 2.03 2.19 1x8uB1 PRO 89 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1x8uB1 PRO 89 HD3 -0.01 0.18 0.27 -0.04 3.65 4.05 1x8uB1 GLY 90 H -0.50 0.15 0.16 -0.55 8.43 7.70 1x8uB1 GLY 90 HA2 -1.72 -0.06 0.32 -0.51 4.01 2.03 1x8uB1 GLY 90 HA3 -0.54 0.27 0.83 -0.51 4.01 4.06 1x8uB1 GLU 91 H -0.54 0.51 -0.04 -0.55 8.60 7.98 1x8uB1 GLU 91 HA -0.30 0.33 1.13 -0.75 4.29 4.69 1x8uB1 GLU 91 HB2 -0.24 -0.16 0.08 -0.04 2.09 1.74 1x8uB1 GLU 91 HB3 -0.15 0.06 0.19 -0.04 1.99 2.05 1x8uB1 GLU 91 HG2 -0.19 0.07 -0.14 -0.04 2.34 2.03 1x8uB1 GLU 91 HG3 -0.19 0.04 -0.13 -0.04 2.34 2.02 1x8uB1 PHE 92 H -0.02 0.66 0.42 -0.55 8.34 8.85 1x8uB1 PHE 92 HA 0.05 0.13 0.72 -0.75 4.62 4.77 1x8uB1 PHE 92 HB2 -0.07 -0.05 -0.11 -0.04 3.15 2.88 1x8uB1 PHE 92 HB3 0.15 -0.01 -0.15 -0.04 3.06 3.00 1x8uB1 PHE 92 HD2 0.08 -0.00 -0.37 -0.04 7.28 6.95 1x8uB1 PHE 92 HE2 -0.12 0.03 -0.14 -0.04 7.38 7.12 1x8uB1 PHE 92 HZ 0.30 -0.07 -0.12 -0.04 7.32 7.40 1x8uB1 THR 93 H 0.22 0.85 0.33 -0.55 8.28 9.13 1x8uB1 THR 93 HA 0.15 0.27 0.94 -0.75 4.39 5.00 1x8uB1 THR 93 HB 0.11 -0.02 0.15 -0.04 4.32 4.51 1x8uB1 THR 93 HG23 0.06 0.01 -0.00 -0.04 1.22 1.25 1x8uB1 LEU 94 H 0.12 0.21 0.11 -0.55 8.37 8.27 1x8uB1 LEU 94 HA 0.07 0.19 0.81 -0.75 4.35 4.67 1x8uB1 LEU 94 HB2 -0.81 -0.00 -0.01 -0.04 1.64 0.78 1x8uB1 LEU 94 HB3 -0.11 -0.04 0.11 -0.04 1.64 1.55 1x8uB1 LEU 94 HG 0.04 0.14 -0.40 -0.04 1.64 1.37 1x8uB1 LEU 94 HD13 -0.03 0.04 0.05 -0.04 0.93 0.95 1x8uB1 LEU 94 HD23 -0.54 0.00 -0.09 -0.04 0.89 0.22 1x8uB1 GLY 95 H 0.21 1.08 0.42 -0.55 8.43 9.59 1x8uB1 GLY 95 HA2 0.12 -0.04 0.34 -0.51 4.01 3.91 1x8uB1 GLY 95 HA3 0.14 -0.02 0.27 -0.51 4.01 3.89 1x8uB1 ASN 96 H 0.07 0.10 0.17 -0.55 8.53 8.32 1x8uB1 ASN 96 HA 0.02 -0.03 0.37 -0.75 4.76 4.37 1x8uB1 ASN 96 HB2 0.03 0.13 -0.21 -0.04 2.88 2.78 1x8uB1 ASN 96 HB3 -0.09 -0.04 0.22 -0.04 2.79 2.84 1x8uB1 ASN 96 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1x8uB1 ASN 96 HD22 0.02 0.03 -0.11 -0.04 7.74 7.65 1x8uB1 ILE 97 H 0.08 0.23 -0.11 -0.55 8.25 7.91 1x8uB1 ILE 97 HA 0.29 0.09 0.26 -0.75 4.18 4.06 1x8uB1 ILE 97 HB 0.09 0.13 0.11 -0.04 1.89 2.18 1x8uB1 ILE 97 HG12 0.12 0.16 -0.18 -0.04 1.49 1.55 1x8uB1 ILE 97 HG13 0.12 -0.04 -0.06 -0.04 1.21 1.19 1x8uB1 ILE 97 HG23 0.07 -0.02 0.01 -0.04 0.93 0.95 1x8uB1 ILE 97 HD13 0.12 -0.03 -0.24 -0.04 0.88 0.69 1x8uB1 LYS 98 H 0.02 -0.03 -0.28 -0.55 8.42 7.58 1x8uB1 LYS 98 HA 0.02 0.17 0.35 -0.75 4.32 4.12 1x8uB1 SER 99 H -0.18 0.35 -0.30 -0.55 8.46 7.78 1x8uB1 SER 99 HA -0.13 0.07 0.51 -0.75 4.49 4.18 1x8uB1 SER 99 HB2 -0.22 -0.04 0.15 -0.04 3.95 3.80 1x8uB1 SER 99 HB3 -0.18 -0.11 0.08 -0.04 3.93 3.68 1x8uB1 TYR 100 H -0.10 0.45 -0.53 -0.55 8.29 7.56 1x8uB1 TYR 100 HA 0.02 0.16 0.88 -0.75 4.56 4.86 1x8uB1 TYR 100 HB2 0.01 0.17 0.19 -0.04 3.06 3.39 1x8uB1 TYR 100 HB3 0.02 -0.05 -0.01 -0.04 2.98 2.91 1x8uB1 TYR 100 HD2 0.00 0.00 -0.01 -0.04 7.15 7.11 1x8uB1 TYR 100 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1x8uB1 PRO 101 HA 0.05 0.02 0.41 -0.51 4.44 4.41 1x8uB1 PRO 101 HB2 0.06 -0.00 0.04 -0.04 2.28 2.34 1x8uB1 PRO 101 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 1x8uB1 PRO 101 HG2 0.07 0.01 0.11 -0.04 2.03 2.17 1x8uB1 PRO 101 HG3 0.04 0.09 0.12 -0.04 2.03 2.23 1x8uB1 PRO 101 HD2 0.17 0.06 0.17 -0.04 3.68 4.04 1x8uB1 PRO 101 HD3 0.14 0.30 0.41 -0.04 3.65 4.46 1x8uB1 GLY 102 H 0.06 0.16 0.16 -0.55 8.43 8.26 1x8uB1 GLY 102 HA2 0.06 -0.04 0.40 -0.51 4.01 3.92 1x8uB1 GLY 102 HA3 0.06 0.11 0.54 -0.51 4.01 4.22 1x8uB1 LEU 103 H 0.11 0.37 -0.68 -0.55 8.37 7.62 1x8uB1 LEU 103 HA 0.11 0.07 0.69 -0.75 4.35 4.46 1x8uB1 LEU 103 HB2 0.13 -0.01 -0.06 -0.04 1.64 1.65 1x8uB1 LEU 103 HB3 0.17 0.19 0.14 -0.04 1.64 2.09 1x8uB1 LEU 103 HG 0.16 -0.03 -0.22 -0.04 1.64 1.50 1x8uB1 LEU 103 HD13 0.15 -0.00 -0.11 -0.04 0.93 0.93 1x8uB1 LEU 103 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1x8uB1 THR 104 H 0.10 0.73 0.52 -0.55 8.28 9.07 1x8uB1 THR 104 HA 0.08 0.26 1.12 -0.75 4.39 5.09 1x8uB1 THR 104 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 1x8uB1 THR 104 HG23 0.06 0.03 -0.09 -0.04 1.22 1.18 1x8uB1 SER 105 H 0.11 0.25 0.33 -0.55 8.46 8.60 1x8uB1 SER 105 HA 0.10 0.19 0.78 -0.75 4.49 4.82 1x8uB1 SER 105 HB2 0.06 0.01 0.09 -0.04 3.95 4.07 1x8uB1 SER 105 HB3 0.06 0.06 -0.12 -0.04 3.93 3.88 1x8uB1 TYR 106 H 0.16 0.26 0.20 -0.55 8.29 8.36 1x8uB1 TYR 106 HA 0.03 0.27 0.84 -0.75 4.56 4.95 1x8uB1 TYR 106 HB2 0.04 0.05 -0.26 -0.04 3.06 2.85 1x8uB1 TYR 106 HB3 0.04 -0.18 0.08 -0.04 2.98 2.87 1x8uB1 TYR 106 HD2 -0.03 -0.04 -0.20 -0.04 7.15 6.85 1x8uB1 TYR 106 HE2 -0.17 -0.02 -0.19 -0.04 6.85 6.43 1x8uB1 LEU 107 H -0.35 0.89 0.43 -0.55 8.37 8.78 1x8uB1 LEU 107 HA 0.07 0.24 1.02 -0.75 4.35 4.92 1x8uB1 LEU 107 HB2 0.02 -0.04 -0.21 -0.04 1.64 1.37 1x8uB1 LEU 107 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.61 1x8uB1 LEU 107 HG 0.00 0.06 -0.13 -0.04 1.64 1.54 1x8uB1 LEU 107 HD13 0.01 0.03 0.13 -0.04 0.93 1.05 1x8uB1 LEU 107 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1x8uB1 VAL 108 H 0.03 0.59 0.43 -0.55 8.24 8.73 1x8uB1 VAL 108 HA -0.14 0.34 1.10 -0.75 4.13 4.68 1x8uB1 VAL 108 HB 0.11 -0.11 0.05 -0.04 2.12 2.13 1x8uB1 VAL 108 HG13 -0.08 0.00 -0.19 -0.04 0.97 0.67 1x8uB1 VAL 108 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.61 1x8uB1 ARG 109 H -0.16 0.66 0.28 -0.55 8.46 8.68 1x8uB1 ARG 109 HA -0.13 0.21 0.95 -0.75 4.34 4.61 1x8uB1 ARG 109 HB2 -0.04 -0.03 -0.06 -0.04 1.90 1.73 1x8uB1 ARG 109 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1x8uB1 ARG 109 HG2 -0.12 0.06 -0.55 -0.04 1.67 1.02 1x8uB1 ARG 109 HG3 -0.13 -0.04 -0.10 -0.04 1.67 1.36 1x8uB1 ARG 109 HD2 -0.10 -0.06 -0.19 -0.04 3.22 2.83 1x8uB1 ARG 109 HD3 -0.10 0.15 -0.56 -0.04 3.22 2.67 1x8uB1 VAL 110 H -0.26 0.77 0.27 -0.55 8.24 8.47 1x8uB1 VAL 110 HA -0.25 -0.03 0.66 -0.75 4.13 3.75 1x8uB1 VAL 110 HB -0.56 0.00 0.24 -0.04 2.12 1.76 1x8uB1 VAL 110 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1x8uB1 VAL 110 HG23 -0.58 -0.00 -0.03 -0.04 0.95 0.31 1x8uB1 VAL 111 H -0.17 0.41 0.62 -0.55 8.24 8.55 1x8uB1 VAL 111 HA -0.15 0.46 0.57 -0.75 4.13 4.25 1x8uB1 VAL 111 HB -0.23 -0.04 0.13 -0.04 2.12 1.93 1x8uB1 VAL 111 HG13 -0.61 0.00 -0.10 -0.04 0.97 0.22 1x8uB1 VAL 111 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 1x8uB1 SER 112 H -0.14 0.34 0.31 -0.55 8.46 8.43 1x8uB1 SER 112 HA -0.06 0.13 0.57 -0.75 4.49 4.37 1x8uB1 SER 112 HB2 -0.06 0.02 0.07 -0.04 3.95 3.94 1x8uB1 SER 112 HB3 -0.16 0.07 -0.29 -0.04 3.93 3.50 1x8uB1 THR 113 H -0.08 0.31 0.18 -0.55 8.28 8.15 1x8uB1 THR 113 HA -0.14 0.15 0.61 -0.75 4.39 4.26 1x8uB1 THR 113 HB -0.05 0.11 -0.16 -0.04 4.32 4.18 1x8uB1 THR 113 HG23 -0.63 0.01 -0.17 -0.04 1.22 0.38 1x8uB1 ASN 114 H -0.40 0.46 0.29 -0.55 8.53 8.32 1x8uB1 ASN 114 HA -0.08 0.28 0.90 -0.75 4.76 5.11 1x8uB1 ASN 114 HB2 -0.00 0.05 0.22 -0.04 2.88 3.11 1x8uB1 ASN 114 HB3 -0.12 0.04 0.03 -0.04 2.79 2.70 1x8uB1 ASN 114 HD21 0.08 -0.02 0.03 -0.04 7.03 7.09 1x8uB1 ASN 114 HD22 0.08 0.07 0.04 -0.04 7.74 7.90 1x8uB1 TYR 115 H -0.25 0.10 -0.02 -0.55 8.29 7.58 1x8uB1 TYR 115 HA 0.34 0.09 0.29 -0.75 4.56 4.53 1x8uB1 TYR 115 HB2 0.02 0.12 -0.16 -0.04 3.06 3.00 1x8uB1 TYR 115 HB3 0.03 0.21 -0.12 -0.04 2.98 3.06 1x8uB1 TYR 115 HD2 0.11 0.07 -0.34 -0.04 7.15 6.95 1x8uB1 TYR 115 HE2 -0.18 -0.00 -0.08 -0.04 6.85 6.54 1x8uB1 ASN 116 H 0.09 0.67 0.10 -0.55 8.53 8.84 1x8uB1 ASN 116 HA -0.11 0.36 1.04 -0.75 4.76 5.30 1x8uB1 ASN 116 HB2 -0.02 -0.03 0.18 -0.04 2.88 2.97 1x8uB1 ASN 116 HB3 -0.01 0.03 0.08 -0.04 2.79 2.85 1x8uB1 ASN 116 HD21 0.04 -0.04 0.07 -0.04 7.03 7.06 1x8uB1 ASN 116 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 1x8uB1 GLN 117 H 0.04 -0.10 -0.19 -0.55 8.47 7.68 1x8uB1 GLN 117 HA 0.08 0.22 0.99 -0.75 4.36 4.89 1x8uB1 GLN 117 HB2 0.20 -0.08 0.11 -0.04 2.15 2.34 1x8uB1 GLN 117 HB3 0.20 -0.01 0.08 -0.04 2.02 2.24 1x8uB1 GLN 117 HG2 0.06 0.15 -0.11 -0.04 2.40 2.46 1x8uB1 GLN 117 HG3 0.05 -0.08 -0.35 -0.04 2.39 1.97 1x8uB1 GLN 117 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.97 1x8uB1 GLN 117 HE22 0.05 0.05 -0.01 -0.04 7.69 7.74 1x8uB1 HIS 118 H -0.13 -0.02 0.15 -0.55 8.41 7.86 1x8uB1 HIS 118 HA 0.40 0.46 0.96 -0.75 4.63 5.70 1x8uB1 HIS 118 HB2 0.06 0.12 0.07 -0.04 3.26 3.47 1x8uB1 HIS 118 HB3 0.12 -0.00 -0.17 -0.04 3.20 3.11 1x8uB1 HIS 118 HD2 0.08 -0.01 -0.02 -0.04 6.97 6.97 1x8uB1 HIS 118 HE1 0.00 0.05 -0.14 -0.04 7.75 7.61 1x8uB1 ALA 119 H -0.05 0.65 0.37 -0.55 8.40 8.83 1x8uB1 ALA 119 HA -0.10 0.20 0.82 -0.75 4.34 4.52 1x8uB1 ALA 119 HB3 -0.57 0.01 -0.01 -0.04 1.41 0.80 1x8uB1 MET 120 H -0.12 0.67 0.38 -0.55 8.47 8.85 1x8uB1 MET 120 HA -0.17 0.32 1.09 -0.75 4.52 5.01 1x8uB1 MET 120 HB2 -0.06 -0.05 -0.02 -0.04 2.15 1.98 1x8uB1 MET 120 HB3 -0.16 -0.10 0.20 -0.04 2.03 1.92 1x8uB1 MET 120 HG2 0.05 0.04 -0.06 -0.04 2.63 2.62 1x8uB1 MET 120 HG3 0.11 0.09 0.08 -0.04 2.56 2.80 1x8uB1 MET 120 HE3 0.06 -0.02 -0.13 -0.04 2.10 1.97 1x8uB1 VAL 121 H -0.28 0.59 0.33 -0.55 8.24 8.33 1x8uB1 VAL 121 HA -0.23 0.09 1.32 -0.75 4.13 4.55 1x8uB1 VAL 121 HB -0.45 -0.01 0.02 -0.04 2.12 1.64 1x8uB1 VAL 121 HG13 -0.69 0.03 -0.23 -0.04 0.97 0.04 1x8uB1 VAL 121 HG23 -0.21 -0.01 -0.23 -0.04 0.95 0.46 1x8uB1 PHE 122 H -0.15 0.59 0.37 -0.55 8.34 8.60 1x8uB1 PHE 122 HA -0.07 0.28 1.06 -0.75 4.62 5.14 1x8uB1 PHE 122 HB2 0.02 -0.00 0.08 -0.04 3.15 3.21 1x8uB1 PHE 122 HB3 -0.13 -0.01 0.17 -0.04 3.06 3.06 1x8uB1 PHE 122 HD2 0.04 -0.05 -0.13 -0.04 7.28 7.11 1x8uB1 PHE 122 HE2 0.03 -0.02 -0.11 -0.04 7.38 7.24 1x8uB1 PHE 122 HZ -0.26 0.03 -0.06 -0.04 7.32 6.99 1x8uB1 PHE 123 H -0.41 0.74 0.44 -0.55 8.34 8.55 1x8uB1 PHE 123 HA -0.31 0.28 1.18 -0.75 4.62 5.03 1x8uB1 PHE 123 HB2 -0.21 -0.05 0.10 -0.04 3.15 2.95 1x8uB1 PHE 123 HB3 -0.28 0.01 -0.05 -0.04 3.06 2.70 1x8uB1 PHE 123 HD2 -0.07 0.05 -0.16 -0.04 7.28 7.06 1x8uB1 PHE 123 HE2 0.13 -0.03 -0.16 -0.04 7.38 7.28 1x8uB1 PHE 123 HZ 0.35 -0.01 -0.18 -0.04 7.32 7.44 1x8uB1 LYS 124 H -0.30 0.69 0.40 -0.55 8.42 8.66 1x8uB1 LYS 124 HA -0.20 0.38 1.22 -0.75 4.32 4.96 1x8uB1 LYS 124 HB2 -0.16 0.02 -0.05 -0.04 1.87 1.64 1x8uB1 LYS 124 HB3 -0.05 -0.09 0.05 -0.04 1.79 1.65 1x8uB1 LYS 124 HG2 -0.02 -0.08 -0.18 -0.04 1.46 1.15 1x8uB1 LYS 124 HG3 0.01 0.22 0.13 -0.04 1.46 1.77 1x8uB1 LYS 124 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1x8uB1 LYS 124 HD3 0.09 0.07 -0.08 -0.04 1.68 1.72 1x8uB1 LYS 124 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.89 1x8uB1 LYS 124 HE3 0.02 -0.07 -0.14 -0.04 2.99 2.77 1x8uB1 LYS 125 H -0.02 0.66 0.35 -0.55 8.42 8.86 1x8uB1 LYS 125 HA -0.02 0.09 0.58 -0.75 4.32 4.21 1x8uB1 LYS 125 HB2 0.18 0.09 0.15 -0.04 1.87 2.25 1x8uB1 LYS 125 HB3 -0.29 -0.01 -0.21 -0.04 1.79 1.23 1x8uB1 LYS 125 HG2 0.03 0.00 -0.10 -0.04 1.46 1.35 1x8uB1 LYS 125 HG3 0.18 -0.03 -0.32 -0.04 1.46 1.25 1x8uB1 LYS 125 HD2 0.08 0.00 -0.17 -0.04 1.69 1.57 1x8uB1 LYS 125 HD3 0.17 -0.00 -0.14 -0.04 1.68 1.66 1x8uB1 LYS 125 HE2 -0.09 -0.01 -0.17 -0.04 2.99 2.68 1x8uB1 LYS 125 HE3 -0.25 0.00 -0.12 -0.04 2.99 2.58 1x8uB1 VAL 126 H 0.11 0.49 0.29 -0.55 8.24 8.58 1x8uB1 VAL 126 HA 0.11 0.47 1.23 -0.75 4.13 5.18 1x8uB1 VAL 126 HB 0.07 -0.15 0.19 -0.04 2.12 2.19 1x8uB1 VAL 126 HG13 0.05 0.01 -0.26 -0.04 0.97 0.73 1x8uB1 VAL 126 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 1x8uB1 SER 127 H 0.22 0.53 0.18 -0.55 8.46 8.85 1x8uB1 SER 127 HA 0.11 0.39 1.08 -0.75 4.49 5.32 1x8uB1 SER 127 HB2 0.09 0.03 -0.15 -0.04 3.95 3.87 1x8uB1 SER 127 HB3 0.11 -0.03 -0.17 -0.04 3.93 3.80 1x8uB1 GLN 128 H 0.08 0.41 0.27 -0.55 8.47 8.68 1x8uB1 GLN 128 HA 0.06 0.02 0.38 -0.75 4.36 4.06 1x8uB1 GLN 128 HB2 0.10 0.19 0.18 -0.04 2.15 2.58 1x8uB1 GLN 128 HB3 0.06 0.01 0.24 -0.04 2.02 2.29 1x8uB1 GLN 128 HG2 0.05 -0.02 0.08 -0.04 2.40 2.47 1x8uB1 GLN 128 HG3 0.07 -0.01 -0.11 -0.04 2.39 2.30 1x8uB1 GLN 128 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 1x8uB1 GLN 128 HE22 0.05 0.02 -0.08 -0.04 7.69 7.64 1x8uB1 ASN 129 H 0.06 0.07 -0.10 -0.55 8.53 8.02 1x8uB1 ASN 129 HA 0.03 -0.01 0.14 -0.75 4.76 4.18 1x8uB1 ASN 129 HB2 0.02 0.13 -0.12 -0.04 2.88 2.87 1x8uB1 ASN 129 HB3 0.01 0.00 0.13 -0.04 2.79 2.89 1x8uB1 ASN 129 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 1x8uB1 ASN 129 HD22 0.02 0.02 0.02 -0.04 7.74 7.77 1x8uB1 ARG 130 H 0.06 0.31 -0.88 -0.55 8.46 7.40 1x8uB1 ARG 130 HA -0.09 0.11 0.75 -0.75 4.34 4.36 1x8uB1 ARG 130 HB2 0.02 0.12 0.06 -0.04 1.90 2.06 1x8uB1 ARG 130 HB3 -0.43 0.00 -0.04 -0.04 1.80 1.29 1x8uB1 ARG 130 HG2 -0.06 -0.03 0.00 -0.04 1.67 1.54 1x8uB1 ARG 130 HG3 0.01 0.14 0.00 -0.04 1.67 1.78 1x8uB1 ARG 130 HD2 -0.07 0.00 -0.03 -0.04 3.22 3.09 1x8uB1 ARG 130 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1x8uB1 GLU 131 H -0.20 0.17 0.14 -0.55 8.60 8.16 1x8uB1 GLU 131 HA -0.05 0.27 1.18 -0.75 4.29 4.95 1x8uB1 GLU 131 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 1x8uB1 GLU 131 HB3 -0.05 -0.02 0.17 -0.04 1.99 2.04 1x8uB1 GLU 131 HG2 0.03 0.06 -0.18 -0.04 2.34 2.21 1x8uB1 GLU 131 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1x8uB1 TYR 132 H 0.14 0.59 0.37 -0.55 8.29 8.83 1x8uB1 TYR 132 HA 0.05 0.21 1.03 -0.75 4.56 5.10 1x8uB1 TYR 132 HB2 -0.03 -0.04 0.01 -0.04 3.06 2.96 1x8uB1 TYR 132 HB3 -0.06 -0.02 0.01 -0.04 2.98 2.87 1x8uB1 TYR 132 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.02 1x8uB1 TYR 132 HE2 -0.00 0.10 -0.05 -0.04 6.85 6.86 1x8uB1 PHE 133 H 0.00 0.20 0.31 -0.55 8.34 8.29 1x8uB1 PHE 133 HA -0.23 0.41 0.97 -0.75 4.62 5.01 1x8uB1 PHE 133 HB2 -0.50 0.05 0.20 -0.04 3.15 2.86 1x8uB1 PHE 133 HB3 -0.08 -0.01 -0.07 -0.04 3.06 2.87 1x8uB1 PHE 133 HD2 0.13 -0.01 -0.11 -0.04 7.28 7.25 1x8uB1 PHE 133 HE2 -0.00 0.18 -0.16 -0.04 7.38 7.35 1x8uB1 PHE 133 HZ -0.05 0.06 -0.12 -0.04 7.32 7.17 1x8uB1 LYS 134 H -0.16 0.53 0.48 -0.55 8.42 8.72 1x8uB1 LYS 134 HA -0.09 0.19 0.85 -0.75 4.32 4.51 1x8uB1 LYS 134 HB2 -0.02 0.12 0.21 -0.04 1.87 2.15 1x8uB1 LYS 134 HB3 -0.06 -0.08 -0.23 -0.04 1.79 1.38 1x8uB1 LYS 134 HG2 0.19 -0.09 -0.10 -0.04 1.46 1.42 1x8uB1 LYS 134 HG3 0.20 0.02 -0.32 -0.04 1.46 1.32 1x8uB1 LYS 134 HD2 -0.02 0.01 -0.12 -0.04 1.69 1.52 1x8uB1 LYS 134 HD3 -0.11 -0.02 -0.15 -0.04 1.68 1.37 1x8uB1 LYS 134 HE2 -0.63 -0.03 -0.16 -0.04 2.99 2.13 1x8uB1 LYS 134 HE3 -0.08 -0.01 -0.17 -0.04 2.99 2.70 1x8uB1 ILE 135 H 0.15 0.74 0.43 -0.55 8.25 9.02 1x8uB1 ILE 135 HA 0.23 0.38 1.02 -0.75 4.18 5.06 1x8uB1 ILE 135 HB 0.38 -0.07 0.05 -0.04 1.89 2.21 1x8uB1 ILE 135 HG12 0.57 0.04 -0.12 -0.04 1.49 1.93 1x8uB1 ILE 135 HG13 0.39 -0.18 -0.82 -0.04 1.21 0.57 1x8uB1 ILE 135 HG23 0.45 0.01 -0.13 -0.04 0.93 1.21 1x8uB1 ILE 135 HD13 0.16 0.00 -0.12 -0.04 0.88 0.87 1x8uB1 THR 136 H 0.05 0.49 0.34 -0.55 8.28 8.61 1x8uB1 THR 136 HA -0.03 0.32 1.12 -0.75 4.39 5.05 1x8uB1 THR 136 HB -0.24 0.04 0.00 -0.04 4.32 4.09 1x8uB1 THR 136 HG23 0.18 -0.00 -0.07 -0.04 1.22 1.28 1x8uB1 LEU 137 H -0.41 0.75 0.31 -0.55 8.37 8.47 1x8uB1 LEU 137 HA -0.35 0.13 0.86 -0.75 4.35 4.24 1x8uB1 LEU 137 HB2 -1.89 0.01 0.01 -0.04 1.64 -0.28 1x8uB1 LEU 137 HB3 -0.53 -0.10 0.15 -0.04 1.64 1.11 1x8uB1 LEU 137 HG -0.48 -0.01 -0.08 -0.04 1.64 1.04 1x8uB1 LEU 137 HD13 -0.06 -0.02 -0.24 -0.04 0.93 0.57 1x8uB1 LEU 137 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.71 1x8uB1 TYR 138 H -0.19 1.04 0.37 -0.55 8.29 8.96 1x8uB1 TYR 138 HA -0.04 0.33 1.05 -0.75 4.56 5.15 1x8uB1 TYR 138 HB2 -0.83 -0.14 0.10 -0.04 3.06 2.16 1x8uB1 TYR 138 HB3 -0.36 0.06 -0.08 -0.04 2.98 2.55 1x8uB1 TYR 138 HD2 -0.59 0.05 -0.18 -0.04 7.15 6.39 1x8uB1 TYR 138 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.62 1x8uB1 GLY 139 H 0.37 0.70 0.42 -0.55 8.43 9.37 1x8uB1 GLY 139 HA2 0.38 0.23 1.14 -0.51 4.01 5.26 1x8uB1 GLY 139 HA3 0.26 0.11 0.37 -0.51 4.01 4.23 1x8uB1 ARG 140 H 0.22 0.61 0.33 -0.55 8.46 9.07 1x8uB1 ARG 140 HA -0.19 0.21 0.67 -0.75 4.34 4.27 1x8uB1 ARG 140 HB2 -0.09 -0.03 0.02 -0.04 1.90 1.77 1x8uB1 ARG 140 HB3 -0.08 -0.06 0.05 -0.04 1.80 1.67 1x8uB1 ARG 140 HG2 -0.32 -0.02 0.05 -0.04 1.67 1.34 1x8uB1 ARG 140 HG3 -0.49 0.07 0.14 -0.04 1.67 1.34 1x8uB1 ARG 140 HD2 -1.32 -0.18 -0.34 -0.04 3.22 1.34 1x8uB1 ARG 140 HD3 -0.71 0.14 -0.02 -0.04 3.22 2.59 1x8uB1 THR 141 H 0.15 0.06 -0.03 -0.55 8.28 7.90 1x8uB1 THR 141 HA 0.04 0.20 0.77 -0.75 4.39 4.65 1x8uB1 THR 141 HB -0.02 -0.11 0.16 -0.04 4.32 4.30 1x8uB1 THR 141 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 1x8uB1 LYS 142 H -0.26 0.14 0.12 -0.55 8.42 7.87 1x8uB1 LYS 142 HA -0.25 0.14 0.46 -0.75 4.32 3.91 1x8uB1 LYS 142 HB2 -0.21 -0.03 0.06 -0.04 1.87 1.65 1x8uB1 LYS 142 HB3 -0.19 0.02 0.17 -0.04 1.79 1.75 1x8uB1 LYS 142 HG2 -1.01 0.05 -0.01 -0.04 1.46 0.45 1x8uB1 LYS 142 HG3 -0.82 -0.03 0.04 -0.04 1.46 0.60 1x8uB1 LYS 142 HD2 -0.20 -0.04 0.01 -0.04 1.69 1.42 1x8uB1 LYS 142 HD3 -0.19 -0.06 0.08 -0.04 1.68 1.47 1x8uB1 LYS 142 HE2 -0.28 0.04 -0.05 -0.04 2.99 2.66 1x8uB1 LYS 142 HE3 -0.26 -0.05 -0.02 -0.04 2.99 2.62 1x8uB1 GLU 143 H -0.03 -0.03 -0.48 -0.55 8.60 7.51 1x8uB1 GLU 143 HA 0.01 0.32 1.05 -0.75 4.29 4.91 1x8uB1 GLU 143 HB2 -0.01 -0.07 -0.01 -0.04 2.09 1.96 1x8uB1 GLU 143 HB3 0.00 0.01 -0.02 -0.04 1.99 1.93 1x8uB1 GLU 143 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.26 1x8uB1 GLU 143 HG3 -0.02 0.21 -0.23 -0.04 2.34 2.25 1x8uB1 LEU 144 H 0.03 0.32 0.17 -0.55 8.37 8.35 1x8uB1 LEU 144 HA 0.05 0.09 0.48 -0.75 4.35 4.21 1x8uB1 LEU 144 HB2 0.06 0.07 -0.10 -0.04 1.64 1.63 1x8uB1 LEU 144 HB3 0.04 -0.09 0.02 -0.04 1.64 1.57 1x8uB1 LEU 144 HG 0.11 0.19 -0.16 -0.04 1.64 1.74 1x8uB1 LEU 144 HD13 0.11 0.03 -0.14 -0.04 0.93 0.89 1x8uB1 LEU 144 HD23 0.12 -0.01 0.07 -0.04 0.89 1.03 1x8uB1 THR 145 H 0.01 0.12 0.13 -0.55 8.28 8.00 1x8uB1 THR 145 HA -0.00 0.19 0.56 -0.75 4.39 4.38 1x8uB1 THR 145 HB -0.00 0.03 0.15 -0.04 4.32 4.46 1x8uB1 THR 145 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 1x8uB1 SER 146 H -0.02 0.22 0.20 -0.55 8.46 8.32 1x8uB1 SER 146 HA -0.05 0.15 0.41 -0.75 4.49 4.25 1x8uB1 SER 146 HB2 -0.02 -0.01 0.18 -0.04 3.95 4.07 1x8uB1 SER 146 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.88 1x8uB1 GLU 147 H -0.01 0.07 -0.18 -0.55 8.60 7.93 1x8uB1 LEU 148 H -0.01 0.05 -0.28 -0.55 8.37 7.58 1x8uB1 LEU 148 HA -0.04 0.06 0.42 -0.75 4.35 4.04 1x8uB1 LEU 148 HB2 -0.02 0.09 0.13 -0.04 1.64 1.80 1x8uB1 LEU 148 HB3 -0.05 0.07 -0.08 -0.04 1.64 1.54 1x8uB1 LEU 148 HG -0.10 -0.07 0.01 -0.04 1.64 1.44 1x8uB1 LEU 148 HD13 -0.06 -0.05 0.04 -0.04 0.93 0.82 1x8uB1 LEU 148 HD23 -0.51 0.02 -0.04 -0.04 0.89 0.32 1x8uB1 LYS 149 H 0.04 0.69 -0.03 -0.55 8.42 8.57 1x8uB1 LYS 149 HA 0.34 0.06 0.35 -0.75 4.32 4.32 1x8uB1 LYS 149 HB2 -0.06 0.01 0.11 -0.04 1.87 1.89 1x8uB1 LYS 149 HB3 -0.24 0.02 0.00 -0.04 1.79 1.53 1x8uB1 LYS 149 HG2 0.12 0.09 -0.04 -0.04 1.46 1.58 1x8uB1 LYS 149 HG3 0.05 -0.06 -0.16 -0.04 1.46 1.26 1x8uB1 LYS 149 HD2 -0.07 -0.15 -0.31 -0.04 1.69 1.13 1x8uB1 LYS 149 HD3 -0.24 -0.00 -0.04 -0.04 1.68 1.36 1x8uB1 LYS 149 HE2 0.00 0.08 0.01 -0.04 2.99 3.05 1x8uB1 LYS 149 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1x8uB1 GLU 150 H 0.06 0.41 -0.48 -0.55 8.60 8.04 1x8uB1 GLU 150 HA 0.10 0.06 0.55 -0.75 4.29 4.25 1x8uB1 ASN 151 H 0.08 0.51 0.01 -0.55 8.53 8.58 1x8uB1 ASN 151 HA 0.08 0.03 0.44 -0.75 4.76 4.55 1x8uB1 PHE 152 H 0.29 0.47 -0.39 -0.55 8.34 8.15 1x8uB1 PHE 152 HA 0.15 0.02 0.35 -0.75 4.62 4.39 1x8uB1 PHE 152 HB2 0.09 -0.03 0.01 -0.04 3.15 3.17 1x8uB1 PHE 152 HB3 0.19 0.16 0.07 -0.04 3.06 3.44 1x8uB1 PHE 152 HD2 0.17 0.03 -0.09 -0.04 7.28 7.35 1x8uB1 PHE 152 HE2 -0.23 0.02 -0.25 -0.04 7.38 6.88 1x8uB1 PHE 152 HZ -0.09 0.04 -0.43 -0.04 7.32 6.81 1x8uB1 ILE 153 H 0.19 0.32 -0.22 -0.55 8.25 8.00 1x8uB1 ILE 153 HA -0.20 0.05 0.42 -0.75 4.18 3.70 1x8uB1 ILE 153 HB 0.09 0.07 0.17 -0.04 1.89 2.18 1x8uB1 ILE 153 HG12 0.24 -0.02 -0.01 -0.04 1.49 1.65 1x8uB1 ILE 153 HG13 0.42 -0.00 -0.01 -0.04 1.21 1.58 1x8uB1 ILE 153 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1x8uB1 ILE 153 HD13 0.16 0.01 -0.05 -0.04 0.88 0.96 1x8uB1 ARG 154 H 0.06 0.60 -0.15 -0.55 8.46 8.42 1x8uB1 PHE 155 H 0.16 0.51 -0.25 -0.55 8.34 8.21 1x8uB1 PHE 155 HA -0.04 0.03 0.32 -0.75 4.62 4.18 1x8uB1 PHE 155 HB2 0.01 0.02 0.08 -0.04 3.15 3.21 1x8uB1 PHE 155 HB3 -0.03 0.06 0.09 -0.04 3.06 3.13 1x8uB1 PHE 155 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.15 1x8uB1 PHE 155 HE2 -0.04 0.04 -0.03 -0.04 7.38 7.30 1x8uB1 PHE 155 HZ -0.20 0.02 0.02 -0.04 7.32 7.12 1x8uB1 SER 156 H -0.18 0.50 -0.19 -0.55 8.46 8.04 1x8uB1 SER 156 HA -0.28 -0.01 0.36 -0.75 4.49 3.80 1x8uB1 SER 156 HB2 -0.30 0.07 0.16 -0.04 3.95 3.85 1x8uB1 SER 156 HB3 -0.22 -0.04 -0.05 -0.04 3.93 3.57 1x8uB1 LYS 157 H -0.12 0.74 -0.09 -0.55 8.42 8.39 1x8uB1 LYS 157 HA -0.07 0.30 0.42 -0.75 4.32 4.22 1x8uB1 LYS 157 HB2 -0.05 0.09 0.12 -0.04 1.87 1.99 1x8uB1 LYS 157 HB3 -0.04 -0.11 -0.01 -0.04 1.79 1.59 1x8uB1 LYS 157 HG2 -0.04 0.17 0.09 -0.04 1.46 1.64 1x8uB1 LYS 157 HG3 -0.05 0.09 0.04 -0.04 1.46 1.50 1x8uB1 LYS 157 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.54 1x8uB1 LYS 157 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1x8uB1 LYS 157 HE2 0.00 -0.11 0.00 -0.04 2.99 2.85 1x8uB1 LYS 157 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 1x8uB1 SER 158 H -0.15 0.49 -0.28 -0.55 8.46 7.98 1x8uB1 SER 158 HA -0.10 -0.04 0.37 -0.75 4.49 3.97 1x8uB1 SER 158 HB2 -0.08 -0.12 0.11 -0.04 3.95 3.82 1x8uB1 SER 158 HB3 -0.08 0.07 0.13 -0.04 3.93 4.02 1x8uB1 LEU 159 H -0.25 0.39 -0.63 -0.55 8.37 7.34 1x8uB1 LEU 159 HA -0.24 0.14 0.84 -0.75 4.35 4.33 1x8uB1 LEU 159 HB2 -0.14 0.05 0.10 -0.04 1.64 1.61 1x8uB1 LEU 159 HB3 -0.22 -0.07 0.13 -0.04 1.64 1.44 1x8uB1 LEU 159 HG -0.96 0.18 -0.08 -0.04 1.64 0.74 1x8uB1 LEU 159 HD13 -0.36 -0.04 -0.08 -0.04 0.93 0.40 1x8uB1 LEU 159 HD23 -0.39 0.07 -0.11 -0.04 0.89 0.41 1x8uB1 GLY 160 H -0.08 0.45 -0.20 -0.55 8.43 8.05 1x8uB1 GLY 160 HA2 -0.04 -0.03 0.25 -0.51 4.01 3.67 1x8uB1 GLY 160 HA3 -0.00 0.17 0.75 -0.51 4.01 4.42 1x8uB1 LEU 161 H 0.00 0.31 -0.07 -0.55 8.37 8.07 1x8uB1 LEU 161 HA -0.08 0.14 0.45 -0.75 4.35 4.11 1x8uB1 LEU 161 HB2 -0.05 -0.06 -0.12 -0.04 1.64 1.37 1x8uB1 LEU 161 HB3 -0.05 0.06 -0.10 -0.04 1.64 1.51 1x8uB1 LEU 161 HG 0.21 0.07 -0.14 -0.04 1.64 1.74 1x8uB1 LEU 161 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 1x8uB1 LEU 161 HD23 -0.31 0.01 -0.23 -0.04 0.89 0.32 1x8uB1 PRO 162 HA -0.00 0.08 0.49 -0.51 4.44 4.50 1x8uB1 PRO 162 HB2 0.04 -0.12 0.07 -0.04 2.28 2.23 1x8uB1 PRO 162 HB3 -0.01 0.10 0.12 -0.04 2.02 2.20 1x8uB1 PRO 162 HG2 0.11 -0.09 -0.05 -0.04 2.03 1.96 1x8uB1 PRO 162 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 1x8uB1 PRO 162 HD2 -0.20 0.08 0.23 -0.04 3.68 3.75 1x8uB1 PRO 162 HD3 -0.09 0.40 0.28 -0.04 3.65 4.20 1x8uB1 GLU 163 H 0.03 0.14 0.15 -0.55 8.60 8.38 1x8uB1 GLU 163 HA 0.04 0.15 0.31 -0.75 4.29 4.04 1x8uB1 GLU 163 HB2 0.04 -0.00 0.11 -0.04 2.09 2.20 1x8uB1 GLU 163 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 1x8uB1 GLU 163 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 1x8uB1 GLU 163 HG3 0.02 -0.02 0.11 -0.04 2.34 2.41 1x8uB1 ASN 164 H 0.08 0.10 -0.16 -0.55 8.53 8.00 1x8uB1 ASN 164 HA 0.02 0.12 0.48 -0.75 4.76 4.63 1x8uB1 ASN 164 HB2 -0.03 0.05 0.18 -0.04 2.88 3.04 1x8uB1 ASN 164 HB3 0.03 -0.02 0.10 -0.04 2.79 2.85 1x8uB1 ASN 164 HD21 0.19 0.03 -0.04 -0.04 7.03 7.17 1x8uB1 ASN 164 HD22 0.02 0.02 -0.01 -0.04 7.74 7.74 1x8uB1 HIS 165 H 0.13 0.25 -0.70 -0.55 8.41 7.54 1x8uB1 HIS 165 HA -0.03 0.20 0.72 -0.75 4.63 4.77 1x8uB1 HIS 165 HB2 -0.05 0.10 0.01 -0.04 3.26 3.29 1x8uB1 HIS 165 HB3 -0.08 -0.07 0.17 -0.04 3.20 3.16 1x8uB1 HIS 165 HD2 -0.02 -0.20 -0.19 -0.04 6.97 6.52 1x8uB1 HIS 165 HE1 -0.03 0.07 -0.00 -0.04 7.75 7.74 1x8uB1 ILE 166 H 0.04 0.44 -0.10 -0.55 8.25 8.09 1x8uB1 ILE 166 HA -0.04 0.15 0.92 -0.75 4.18 4.46 1x8uB1 ILE 166 HB 0.06 0.02 0.16 -0.04 1.89 2.09 1x8uB1 ILE 166 HG12 -0.14 -0.00 -0.11 -0.04 1.49 1.19 1x8uB1 ILE 166 HG13 -0.01 0.08 -0.34 -0.04 1.21 0.90 1x8uB1 ILE 166 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1x8uB1 ILE 166 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 1x8uB1 VAL 167 H -0.10 0.85 0.35 -0.55 8.24 8.79 1x8uB1 VAL 167 HA 0.03 0.13 0.86 -0.75 4.13 4.41 1x8uB1 VAL 167 HB -0.03 0.05 -0.03 -0.04 2.12 2.08 1x8uB1 VAL 167 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.67 1x8uB1 VAL 167 HG23 -0.01 -0.01 -0.38 -0.04 0.95 0.51 1x8uB1 PHE 168 H 0.18 0.17 0.03 -0.55 8.34 8.17 1x8uB1 PHE 168 HA 0.06 0.24 0.88 -0.75 4.62 5.06 1x8uB1 PHE 168 HB2 0.05 -0.09 0.18 -0.04 3.15 3.26 1x8uB1 PHE 168 HB3 0.04 0.11 0.13 -0.04 3.06 3.31 1x8uB1 PHE 168 HD2 0.06 0.11 0.00 -0.04 7.28 7.42 1x8uB1 PHE 168 HE2 0.16 -0.04 -0.07 -0.04 7.38 7.39 1x8uB1 PHE 168 HZ 0.30 0.04 -0.05 -0.04 7.32 7.58 1x8uB1 PRO 169 HA 0.08 0.13 0.34 -0.51 4.44 4.48 1x8uB1 PRO 169 HB2 0.07 0.17 -0.04 -0.04 2.28 2.43 1x8uB1 PRO 169 HB3 0.11 0.05 -0.48 -0.04 2.02 1.66 1x8uB1 PRO 169 HG2 0.04 0.02 -0.18 -0.04 2.03 1.87 1x8uB1 PRO 169 HG3 0.07 -0.04 -0.20 -0.04 2.03 1.82 1x8uB1 PRO 169 HD2 -0.00 0.08 -0.48 -0.04 3.68 3.24 1x8uB1 PRO 169 HD3 -0.05 0.12 -0.42 -0.04 3.65 3.25 1x8uB1 VAL 170 H 0.08 0.61 0.31 -0.55 8.24 8.69 1x8uB1 VAL 170 HA 0.06 0.14 0.70 -0.75 4.13 4.28 1x8uB1 VAL 170 HB 0.05 0.03 0.07 -0.04 2.12 2.22 1x8uB1 VAL 170 HG13 0.05 -0.01 0.03 -0.04 0.97 1.01 1x8uB1 VAL 170 HG23 0.06 0.04 0.11 -0.04 0.95 1.13 1x8uB1 PRO 171 HA 0.01 0.00 0.41 -0.51 4.44 4.36 1x8uB1 PRO 171 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.20 1x8uB1 PRO 171 HB3 -0.08 -0.01 0.14 -0.04 2.02 2.03 1x8uB1 PRO 171 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.04 1x8uB1 PRO 171 HG3 -0.02 0.19 0.18 -0.04 2.03 2.34 1x8uB1 PRO 171 HD2 0.02 0.00 0.24 -0.04 3.68 3.90 1x8uB1 PRO 171 HD3 0.04 0.35 0.38 -0.04 3.65 4.38 1x8uB1 ILE 172 H 0.01 0.26 0.27 -0.55 8.25 8.24 1x8uB1 ILE 172 HA 0.02 0.14 0.62 -0.75 4.18 4.21 1x8uB1 ILE 172 HB 0.06 -0.20 0.23 -0.04 1.89 1.93 1x8uB1 ILE 172 HG12 0.10 0.08 0.04 -0.04 1.49 1.67 1x8uB1 ILE 172 HG13 0.04 -0.03 -0.33 -0.04 1.21 0.84 1x8uB1 ILE 172 HG23 0.10 0.07 -0.05 -0.04 0.93 1.01 1x8uB1 ILE 172 HD13 0.15 -0.03 0.07 -0.04 0.88 1.03 1x8uB1 ASP 173 H -0.04 0.05 0.18 -0.55 8.40 8.05 1x8uB1 ASP 173 HA -0.03 0.26 0.95 -0.75 4.63 5.06 1x8uB1 ASP 173 HB2 -0.05 -0.01 0.03 -0.04 2.71 2.64 1x8uB1 ASP 173 HB3 -0.04 0.00 -0.00 -0.04 2.70 2.62 1x8uB1 GLN 174 H -0.19 0.01 0.12 -0.55 8.47 7.85 1x8uB1 GLN 174 HA -0.23 0.11 0.54 -0.75 4.36 4.03 1x8uB1 GLN 174 HB2 -1.24 0.00 0.07 -0.04 2.15 0.95 1x8uB1 GLN 174 HB3 -0.98 0.05 -0.04 -0.04 2.02 1.01 1x8uB1 GLN 174 HG2 -0.90 0.04 -0.01 -0.04 2.40 1.49 1x8uB1 GLN 174 HG3 -0.34 0.04 -0.00 -0.04 2.39 2.04 1x8uB1 GLN 174 HE21 0.03 0.03 0.03 -0.04 6.97 7.01 1x8uB1 GLN 174 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 1x8uB1 CYS 175 H -0.12 0.16 0.08 -0.55 8.50 8.07 1x8uB1 CYS 175 HA -0.02 0.05 0.35 -0.75 4.58 4.20 1x8uB1 CYS 175 HB2 -0.02 0.19 -0.24 -0.04 2.97 2.85 1x8uB1 CYS 175 HB3 -0.06 0.01 -0.16 -0.04 2.97 2.73 1x8uB1 ILE 176 H 0.02 0.46 -0.37 -0.55 8.25 7.81 1x8uB1 ILE 176 HA 0.05 0.18 0.57 -0.75 4.18 4.23 1x8uB1 ILE 176 HB 0.22 -0.03 0.01 -0.04 1.89 2.04 1x8uB1 ILE 176 HG12 0.09 0.02 -0.28 -0.04 1.49 1.28 1x8uB1 ILE 176 HG13 0.26 -0.01 -0.34 -0.04 1.21 1.08 1x8uB1 ILE 176 HG23 0.11 0.05 -0.09 -0.04 0.93 0.96 1x8uB1 ILE 176 HD13 0.20 0.03 -0.15 -0.04 0.88 0.92 1x8uB1 ASP 177 H 0.04 0.10 -0.57 -0.55 8.40 7.43 1x8uB1 ASP 177 HA 0.15 0.27 0.69 -0.75 4.63 4.99 1x8uB1 ASP 177 HB2 0.03 0.01 -0.01 -0.04 2.71 2.69 1x8uB1 ASP 177 HB3 0.05 0.01 0.01 -0.04 2.70 2.73