============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 10 1.000 12.722 95.704 32.474 -99.200 -91.000 TYR 18 0.840 13.686 91.049 34.104 -99.200 -91.000 PHE 21 1.000 8.660 92.562 31.158 -99.200 -91.000 PHE 28 1.000 -2.002 91.124 33.943 -99.200 -91.000 PHE 33 1.000 -1.996 87.571 23.227 -99.200 -91.000 HIS 38 0.900 16.825 90.404 23.035 -99.200 -91.000 PHE 48 1.000 27.187 103.520 20.982 -99.200 -91.000 PHE 54 1.000 13.877 102.073 18.300 -99.200 -91.000 PHE 58 1.000 13.135 98.934 12.766 -99.200 -91.000 TYR 63 0.840 5.011 91.531 15.670 -99.200 -91.000 PHE 66 1.000 8.076 98.043 30.571 -99.200 -91.000 PHE 68 1.000 11.789 101.136 33.561 -99.200 -91.000 TYR 69 0.840 11.049 108.210 28.439 -99.200 -91.000 PHE 80 1.000 16.915 106.239 16.420 -99.200 -91.000 HIS 85 0.900 4.819 105.734 11.661 -99.200 -91.000 PHE 88 1.000 10.478 103.221 25.466 -99.200 -91.000 PHE 93 1.000 11.108 112.376 31.674 -99.200 -91.000 HIS 99 0.900 7.461 114.254 22.374 -99.200 -91.000 PHE 101 1.000 3.765 105.691 15.937 -99.200 -91.000 TYR 119 0.840 -6.051 120.412 51.614 -99.200 -91.000 TYR 120 0.840 -1.036 120.770 52.951 -99.200 -91.000 TRP 122 1.040 2.300 125.600 51.807 -99.200 -91.000 TRP6 122 1.020 4.049 124.125 51.233 -99.200 -91.000 PHE 125 1.000 5.801 127.169 46.660 -99.200 -91.000 TYR 127 0.840 10.144 122.749 41.921 -99.200 -91.000 TYR 129 0.840 14.968 122.724 39.713 -99.200 -91.000 TRP 150 1.040 1.287 130.897 44.809 -99.200 -91.000 TRP6 150 1.020 1.221 128.813 43.695 -99.200 -91.000 TYR 169 0.840 22.590 118.817 50.810 -99.200 -91.000 PHE 173 1.000 18.981 122.794 54.561 -99.200 -91.000 HIS 206 0.900 14.339 116.626 62.874 -99.200 -91.000 TYR 210 0.840 12.022 124.217 59.464 -99.200 -91.000 HIS 211 0.900 3.105 120.866 55.142 -99.200 -91.000 TYR 212 0.840 11.015 119.630 55.074 -99.200 -91.000 PHE 219 1.000 4.114 110.842 52.267 -99.200 -91.000 PHE 229 1.000 8.306 108.222 65.286 -99.200 -91.000 PHE 237 1.000 1.487 115.078 45.564 -99.200 -91.000 TYR 242 0.840 0.856 99.671 49.124 -99.200 -91.000 PHE 250 1.000 1.695 92.661 42.671 -99.200 -91.000 TRP 254 1.040 6.192 92.776 45.662 -99.200 -91.000 TRP6 254 1.020 7.158 92.508 43.517 -99.200 -91.000 TYR 262 0.840 9.803 85.784 40.852 -99.200 -91.000 HIS 266 0.900 9.985 87.256 51.308 -99.200 -91.000 TYR 272 0.840 6.585 106.313 41.138 -99.200 -91.000 TYR 278 0.840 0.956 92.962 38.101 -99.200 -91.000 PHE 288 1.000 1.043 93.255 20.790 -99.200 -91.000 TRP 315 1.040 5.847 98.947 11.916 -99.200 -91.000 TRP6 315 1.020 5.468 96.941 13.111 -99.200 -91.000 PHE 339 1.000 -2.546 104.278 28.484 -99.200 -91.000 TYR 348 0.840 -4.149 110.988 36.306 -99.200 -91.000 TYR 365 0.840 -10.795 111.474 45.372 -99.200 -91.000 TRP 366 1.040 -5.576 116.892 41.525 -99.200 -91.000 TRP6 366 1.020 -5.219 116.193 39.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5vA1 SER 3 HA 0.02 -0.02 0.15 -0.75 4.49 3.88 3h5vA1 SER 3 HB2 0.02 -0.11 0.15 -0.04 3.95 3.96 3h5vA1 SER 3 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 3h5vA1 ASN 4 H 0.02 0.06 0.10 -0.55 8.53 8.17 3h5vA1 ASN 4 HA 0.01 -0.03 0.35 -0.75 4.76 4.34 3h5vA1 ASN 4 HB2 0.11 0.21 0.24 -0.04 2.88 3.39 3h5vA1 ASN 4 HB3 0.13 -0.10 0.26 -0.04 2.79 3.04 3h5vA1 ASN 4 HD21 0.04 -0.07 -0.02 -0.04 7.03 6.93 3h5vA1 ASN 4 HD22 0.04 0.05 -0.40 -0.04 7.74 7.38 3h5vA1 SER 5 H 0.01 0.05 -0.04 -0.55 8.46 7.93 3h5vA1 SER 5 HA 0.03 0.25 0.76 -0.75 4.49 4.77 3h5vA1 SER 5 HB2 0.03 0.04 -0.04 -0.04 3.95 3.94 3h5vA1 SER 5 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 3h5vA1 ILE 6 H -0.02 0.99 0.34 -0.55 8.25 9.01 3h5vA1 ILE 6 HA -0.20 0.13 0.96 -0.75 4.18 4.31 3h5vA1 ILE 6 HB -0.32 -0.01 0.08 -0.04 1.89 1.59 3h5vA1 ILE 6 HG12 -0.48 0.00 -0.18 -0.04 1.49 0.79 3h5vA1 ILE 6 HG13 -0.21 0.09 -0.37 -0.04 1.21 0.67 3h5vA1 ILE 6 HG23 -1.04 -0.01 -0.16 -0.04 0.93 -0.33 3h5vA1 ILE 6 HD13 -0.81 -0.01 -0.12 -0.04 0.88 -0.11 3h5vA1 GLN 7 H 0.17 0.21 0.13 -0.55 8.47 8.43 3h5vA1 GLN 7 HA 0.09 0.26 0.54 -0.75 4.36 4.50 3h5vA1 GLN 7 HB2 0.14 0.04 0.07 -0.04 2.15 2.36 3h5vA1 GLN 7 HB3 0.07 0.01 -0.02 -0.04 2.02 2.03 3h5vA1 GLN 7 HG2 0.05 0.04 -0.04 -0.04 2.40 2.41 3h5vA1 GLN 7 HG3 0.07 0.01 -0.05 -0.04 2.39 2.38 3h5vA1 GLN 7 HE21 0.06 0.10 0.02 -0.04 6.97 7.11 3h5vA1 GLN 7 HE22 0.05 -0.05 -0.07 -0.04 7.69 7.58 3h5vA1 ILE 8 H 0.13 0.46 0.23 -0.55 8.25 8.53 3h5vA1 ILE 8 HA 0.16 0.07 0.78 -0.75 4.18 4.44 3h5vA1 ILE 8 HB 0.23 0.04 0.08 -0.04 1.89 2.19 3h5vA1 ILE 8 HG12 0.16 -0.00 -0.18 -0.04 1.49 1.43 3h5vA1 ILE 8 HG13 0.25 -0.11 -0.28 -0.04 1.21 1.02 3h5vA1 ILE 8 HG23 0.17 0.00 -0.19 -0.04 0.93 0.88 3h5vA1 ILE 8 HD13 0.31 0.01 -0.14 -0.04 0.88 1.01 3h5vA1 GLY 9 H 0.15 0.54 0.46 -0.55 8.43 9.04 3h5vA1 GLY 9 HA2 0.18 0.25 1.09 -0.51 4.01 5.02 3h5vA1 GLY 9 HA3 0.11 -0.01 0.41 -0.51 4.01 4.01 3h5vA1 GLY 10 H 0.18 0.66 0.36 -0.55 8.43 9.08 3h5vA1 GLY 10 HA2 0.20 0.32 0.97 -0.51 4.01 4.99 3h5vA1 GLY 10 HA3 0.24 -0.04 0.29 -0.51 4.01 3.99 3h5vA1 LEU 11 H -0.06 0.67 0.33 -0.55 8.37 8.77 3h5vA1 LEU 11 HA 0.12 0.25 1.07 -0.75 4.35 5.04 3h5vA1 LEU 11 HB2 0.09 0.07 0.15 -0.04 1.64 1.91 3h5vA1 LEU 11 HB3 0.13 -0.09 0.10 -0.04 1.64 1.74 3h5vA1 LEU 11 HG 0.12 -0.03 -0.06 -0.04 1.64 1.63 3h5vA1 LEU 11 HD13 0.12 0.04 -0.26 -0.04 0.93 0.80 3h5vA1 LEU 11 HD23 0.28 -0.00 -0.10 -0.04 0.89 1.02 3h5vA1 PHE 12 H 0.21 0.90 0.30 -0.55 8.34 9.20 3h5vA1 PHE 12 HA -0.02 0.15 0.88 -0.75 4.62 4.87 3h5vA1 PHE 12 HB2 -0.13 0.03 -0.01 -0.04 3.15 3.00 3h5vA1 PHE 12 HB3 -0.12 0.05 -0.07 -0.04 3.06 2.88 3h5vA1 PHE 12 HD2 -0.01 -0.00 -0.20 -0.04 7.28 7.03 3h5vA1 PHE 12 HE2 -0.02 -0.01 -0.27 -0.04 7.38 7.04 3h5vA1 PHE 12 HZ -0.26 0.05 -0.11 -0.04 7.32 6.96 3h5vA1 PRO 13 HA -0.02 0.29 0.74 -0.51 4.44 4.94 3h5vA1 PRO 13 HB2 -0.13 0.06 -0.01 -0.04 2.28 2.16 3h5vA1 PRO 13 HB3 -0.06 -0.10 0.17 -0.04 2.02 1.99 3h5vA1 PRO 13 HG2 -0.53 -0.00 0.07 -0.04 2.03 1.52 3h5vA1 PRO 13 HG3 -0.20 0.02 0.06 -0.04 2.03 1.88 3h5vA1 PRO 13 HD2 -0.60 0.05 0.20 -0.04 3.68 3.29 3h5vA1 PRO 13 HD3 -0.76 0.23 0.30 -0.04 3.65 3.37 3h5vA1 ARG 14 H -0.00 0.30 0.24 -0.55 8.46 8.45 3h5vA1 ARG 14 HA -0.02 0.09 0.55 -0.75 4.34 4.21 3h5vA1 ARG 14 HB2 0.00 -0.05 0.04 -0.04 1.90 1.84 3h5vA1 ARG 14 HB3 -0.00 0.05 0.01 -0.04 1.80 1.82 3h5vA1 ARG 14 HG2 0.01 -0.00 -0.15 -0.04 1.67 1.48 3h5vA1 ARG 14 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.51 3h5vA1 ARG 14 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.16 3h5vA1 ARG 14 HD3 -0.02 0.00 -0.12 -0.04 3.22 3.05 3h5vA1 GLY 15 H -0.01 0.19 0.11 -0.55 8.43 8.18 3h5vA1 GLY 15 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 3h5vA1 GLY 15 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 3h5vA1 ALA 16 H -0.00 0.47 -0.52 -0.55 8.40 7.80 3h5vA1 ALA 16 HA 0.02 0.08 0.73 -0.75 4.34 4.42 3h5vA1 ALA 16 HB3 -0.07 0.02 0.09 -0.04 1.41 1.40 3h5vA1 ASP 17 H 0.07 0.42 -0.45 -0.55 8.40 7.90 3h5vA1 ASP 17 HA 0.13 0.11 0.21 -0.75 4.63 4.32 3h5vA1 ASP 17 HB2 0.09 -0.05 -0.01 -0.04 2.71 2.70 3h5vA1 ASP 17 HB3 0.09 0.14 -0.08 -0.04 2.70 2.81 3h5vA1 GLN 18 H 0.17 0.06 -0.04 -0.55 8.47 8.11 3h5vA1 GLN 18 HA 0.33 0.38 0.50 -0.75 4.36 4.82 3h5vA1 GLN 18 HB2 0.24 0.02 0.17 -0.04 2.15 2.53 3h5vA1 GLN 18 HB3 0.23 -0.13 0.06 -0.04 2.02 2.14 3h5vA1 GLN 18 HG2 0.51 -0.07 -0.08 -0.04 2.40 2.73 3h5vA1 GLN 18 HG3 0.70 0.19 -0.04 -0.04 2.39 3.21 3h5vA1 GLN 18 HE21 0.32 -0.09 0.10 -0.04 6.97 7.26 3h5vA1 GLN 18 HE22 0.49 0.66 0.21 -0.04 7.69 9.01 3h5vA1 GLU 19 H 0.24 0.05 -0.36 -0.55 8.60 7.99 3h5vA1 GLU 19 HA 0.35 -0.01 0.34 -0.75 4.29 4.22 3h5vA1 GLU 19 HB2 0.31 0.12 0.05 -0.04 2.09 2.54 3h5vA1 GLU 19 HB3 0.67 0.08 -0.05 -0.04 1.99 2.65 3h5vA1 GLU 19 HG2 0.39 0.06 -0.12 -0.04 2.34 2.63 3h5vA1 GLU 19 HG3 0.29 -0.06 -0.32 -0.04 2.34 2.22 3h5vA1 TYR 20 H 0.36 0.40 -0.18 -0.55 8.29 8.31 3h5vA1 TYR 20 HA -0.06 0.04 0.47 -0.75 4.56 4.26 3h5vA1 TYR 20 HB2 -0.43 -0.02 0.05 -0.04 3.06 2.62 3h5vA1 TYR 20 HB3 -0.08 0.09 0.07 -0.04 2.98 3.02 3h5vA1 TYR 20 HD2 -0.97 -0.00 -0.07 -0.04 7.15 6.07 3h5vA1 TYR 20 HE2 -0.23 0.03 -0.06 -0.04 6.85 6.56 3h5vA1 SER 21 H 0.28 0.61 -0.09 -0.55 8.46 8.71 3h5vA1 SER 21 HA 0.20 0.07 0.58 -0.75 4.49 4.58 3h5vA1 SER 21 HB2 0.41 0.06 0.13 -0.04 3.95 4.51 3h5vA1 SER 21 HB3 0.28 -0.04 -0.10 -0.04 3.93 4.02 3h5vA1 ALA 22 H 0.49 0.64 -0.06 -0.55 8.40 8.92 3h5vA1 ALA 22 HA 0.50 0.03 0.43 -0.75 4.34 4.55 3h5vA1 ALA 22 HB3 0.15 -0.02 0.07 -0.04 1.41 1.58 3h5vA1 PHE 23 H 0.39 0.49 -0.26 -0.55 8.34 8.41 3h5vA1 PHE 23 HA 0.06 0.03 0.34 -0.75 4.62 4.29 3h5vA1 PHE 23 HB2 0.35 -0.02 0.05 -0.04 3.15 3.49 3h5vA1 PHE 23 HB3 -0.05 0.13 0.17 -0.04 3.06 3.26 3h5vA1 PHE 23 HD2 -0.28 0.03 -0.12 -0.04 7.28 6.86 3h5vA1 PHE 23 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 3h5vA1 PHE 23 HZ 0.16 0.02 -0.13 -0.04 7.32 7.32 3h5vA1 ARG 24 H 0.06 0.51 -0.17 -0.55 8.46 8.30 3h5vA1 ARG 24 HA -0.05 0.04 0.41 -0.75 4.34 3.99 3h5vA1 ARG 24 HB2 0.13 0.11 0.19 -0.04 1.90 2.29 3h5vA1 ARG 24 HB3 0.12 -0.03 0.03 -0.04 1.80 1.88 3h5vA1 ARG 24 HG2 -0.11 -0.03 0.03 -0.04 1.67 1.52 3h5vA1 ARG 24 HG3 -0.65 0.05 0.07 -0.04 1.67 1.10 3h5vA1 ARG 24 HD2 -0.27 -0.07 -0.02 -0.04 3.22 2.82 3h5vA1 ARG 24 HD3 -0.21 0.01 -0.00 -0.04 3.22 2.98 3h5vA1 VAL 25 H 0.20 0.61 -0.08 -0.55 8.24 8.42 3h5vA1 VAL 25 HA 0.04 0.04 0.54 -0.75 4.13 3.99 3h5vA1 VAL 25 HB 0.41 0.03 0.14 -0.04 2.12 2.66 3h5vA1 VAL 25 HG13 0.22 -0.01 -0.06 -0.04 0.97 1.07 3h5vA1 VAL 25 HG23 -0.08 0.05 0.02 -0.04 0.95 0.90 3h5vA1 GLY 26 H 0.21 0.60 -0.16 -0.55 8.43 8.54 3h5vA1 GLY 26 HA2 -0.22 -0.04 0.48 -0.51 4.01 3.72 3h5vA1 GLY 26 HA3 -0.12 0.06 0.35 -0.51 4.01 3.79 3h5vA1 MET 27 H -0.16 0.43 -0.22 -0.55 8.47 7.97 3h5vA1 MET 27 HA -0.11 0.02 0.39 -0.75 4.52 4.06 3h5vA1 MET 27 HB2 -0.10 0.09 0.17 -0.04 2.15 2.28 3h5vA1 MET 27 HB3 -0.07 -0.01 0.03 -0.04 2.03 1.94 3h5vA1 MET 27 HG2 -0.71 0.14 0.03 -0.04 2.63 2.04 3h5vA1 MET 27 HG3 -0.26 -0.07 -0.03 -0.04 2.56 2.16 3h5vA1 MET 27 HE3 0.00 0.02 0.01 -0.04 2.10 2.10 3h5vA1 VAL 28 H -0.03 0.44 -0.14 -0.55 8.24 7.95 3h5vA1 VAL 28 HA -0.04 0.05 0.59 -0.75 4.13 3.98 3h5vA1 VAL 28 HB -0.02 0.06 0.19 -0.04 2.12 2.31 3h5vA1 VAL 28 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 3h5vA1 VAL 28 HG23 0.02 0.04 0.05 -0.04 0.95 1.03 3h5vA1 GLN 29 H -0.11 0.66 0.05 -0.55 8.47 8.52 3h5vA1 GLN 29 HA -0.22 -0.03 0.31 -0.75 4.36 3.67 3h5vA1 GLN 29 HB2 -0.13 -0.05 0.10 -0.04 2.15 2.03 3h5vA1 GLN 29 HB3 -0.70 0.02 0.19 -0.04 2.02 1.49 3h5vA1 GLN 29 HG2 -0.80 -0.10 -0.03 -0.04 2.40 1.43 3h5vA1 GLN 29 HG3 -1.68 0.06 -0.26 -0.04 2.39 0.47 3h5vA1 GLN 29 HE21 -0.05 -0.03 -0.00 -0.04 6.97 6.84 3h5vA1 GLN 29 HE22 -0.12 -0.04 -0.02 -0.04 7.69 7.47 3h5vA1 PHE 30 H -0.19 0.58 -0.20 -0.55 8.34 7.98 3h5vA1 PHE 30 HA -0.07 0.13 0.60 -0.75 4.62 4.52 3h5vA1 PHE 30 HB2 -0.14 0.07 -0.02 -0.04 3.15 3.03 3h5vA1 PHE 30 HB3 -0.08 -0.05 0.11 -0.04 3.06 2.99 3h5vA1 PHE 30 HD2 -0.21 0.10 -0.02 -0.04 7.28 7.11 3h5vA1 PHE 30 HE2 -0.57 -0.02 -0.01 -0.04 7.38 6.74 3h5vA1 PHE 30 HZ -0.14 -0.07 -0.01 -0.04 7.32 7.05 3h5vA1 SER 31 H -0.06 0.35 -0.47 -0.55 8.46 7.73 3h5vA1 SER 31 HA -0.06 -0.00 0.61 -0.75 4.49 4.29 3h5vA1 SER 31 HB2 -0.05 -0.10 0.15 -0.04 3.95 3.91 3h5vA1 SER 31 HB3 -0.04 0.26 0.26 -0.04 3.93 4.37 3h5vA1 THR 32 H -0.14 0.39 0.31 -0.55 8.28 8.29 3h5vA1 THR 32 HA -0.10 0.08 0.74 -0.75 4.39 4.36 3h5vA1 THR 32 HB -0.14 0.17 -0.17 -0.04 4.32 4.14 3h5vA1 THR 32 HG23 -0.55 0.04 0.05 -0.04 1.22 0.72 3h5vA1 SER 33 H -0.09 0.13 0.17 -0.55 8.46 8.12 3h5vA1 SER 33 HA -0.06 0.16 0.51 -0.75 4.49 4.35 3h5vA1 SER 33 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 3h5vA1 SER 33 HB3 -0.03 0.04 0.08 -0.04 3.93 3.98 3h5vA1 GLU 34 H -0.16 -0.05 -0.15 -0.55 8.60 7.70 3h5vA1 GLU 34 HA -0.00 0.02 0.37 -0.75 4.29 3.92 3h5vA1 GLU 34 HB2 -0.45 -0.02 0.07 -0.04 2.09 1.65 3h5vA1 GLU 34 HB3 0.11 0.03 -0.04 -0.04 1.99 2.05 3h5vA1 GLU 34 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 3h5vA1 GLU 34 HG3 -0.06 -0.10 0.06 -0.04 2.34 2.20 3h5vA1 PHE 35 H -0.67 0.20 -0.08 -0.55 8.34 7.24 3h5vA1 PHE 35 HA -0.02 0.27 0.59 -0.75 4.62 4.71 3h5vA1 PHE 35 HB2 -0.06 0.12 0.09 -0.04 3.15 3.26 3h5vA1 PHE 35 HB3 -0.03 0.02 -0.06 -0.04 3.06 2.95 3h5vA1 PHE 35 HD2 -0.02 0.00 -0.42 -0.04 7.28 6.80 3h5vA1 PHE 35 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.26 3h5vA1 PHE 35 HZ 0.07 0.24 0.04 -0.04 7.32 7.63 3h5vA1 ARG 36 H 0.15 0.74 0.32 -0.55 8.46 9.12 3h5vA1 ARG 36 HA 0.03 0.13 0.99 -0.75 4.34 4.74 3h5vA1 ARG 36 HB2 0.03 0.10 -0.02 -0.04 1.90 1.97 3h5vA1 ARG 36 HB3 0.05 -0.13 0.04 -0.04 1.80 1.72 3h5vA1 ARG 36 HG2 0.03 0.12 0.00 -0.04 1.67 1.79 3h5vA1 ARG 36 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 3h5vA1 ARG 36 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.12 3h5vA1 ARG 36 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 3h5vA1 LEU 37 H 0.12 0.16 0.11 -0.55 8.37 8.22 3h5vA1 LEU 37 HA 0.02 0.19 0.79 -0.75 4.35 4.59 3h5vA1 LEU 37 HB2 0.06 -0.00 0.11 -0.04 1.64 1.76 3h5vA1 LEU 37 HB3 0.08 -0.04 -0.06 -0.04 1.64 1.58 3h5vA1 LEU 37 HG 0.24 0.03 -0.00 -0.04 1.64 1.87 3h5vA1 LEU 37 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 3h5vA1 LEU 37 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 3h5vA1 THR 38 H 0.05 0.74 0.17 -0.55 8.28 8.69 3h5vA1 THR 38 HA 0.09 0.23 0.87 -0.75 4.39 4.82 3h5vA1 THR 38 HB 0.07 -0.08 -0.15 -0.04 4.32 4.12 3h5vA1 THR 38 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.10 3h5vA1 PRO 39 HA 0.22 0.20 0.33 -0.51 4.44 4.68 3h5vA1 PRO 39 HB2 0.32 -0.06 -0.13 -0.04 2.28 2.37 3h5vA1 PRO 39 HB3 0.49 -0.00 -0.13 -0.04 2.02 2.33 3h5vA1 PRO 39 HG2 0.31 0.01 -0.01 -0.04 2.03 2.30 3h5vA1 PRO 39 HG3 0.24 0.05 -0.11 -0.04 2.03 2.16 3h5vA1 PRO 39 HD2 0.14 0.06 0.16 -0.04 3.68 4.00 3h5vA1 PRO 39 HD3 0.12 0.39 0.16 -0.04 3.65 4.27 3h5vA1 HIS 40 H 0.22 0.74 0.48 -0.55 8.41 9.31 3h5vA1 HIS 40 HA 0.08 0.17 0.97 -0.75 4.63 5.10 3h5vA1 HIS 40 HB2 0.04 0.07 0.08 -0.04 3.26 3.41 3h5vA1 HIS 40 HB3 0.04 -0.04 0.18 -0.04 3.20 3.33 3h5vA1 HIS 40 HD2 0.02 0.03 0.02 -0.04 6.97 7.00 3h5vA1 HIS 40 HE1 0.01 -0.05 -0.11 -0.04 7.75 7.55 3h5vA1 ILE 41 H -0.38 0.21 0.10 -0.55 8.25 7.62 3h5vA1 ILE 41 HA 0.05 0.16 0.67 -0.75 4.18 4.30 3h5vA1 ILE 41 HB -0.16 0.00 0.10 -0.04 1.89 1.79 3h5vA1 ILE 41 HG12 0.06 0.08 -0.18 -0.04 1.49 1.41 3h5vA1 ILE 41 HG13 0.10 0.02 -0.07 -0.04 1.21 1.22 3h5vA1 ILE 41 HG23 -0.29 -0.03 -0.20 -0.04 0.93 0.37 3h5vA1 ILE 41 HD13 0.11 0.00 -0.20 -0.04 0.88 0.75 3h5vA1 ASP 42 H 0.10 0.96 0.50 -0.55 8.40 9.41 3h5vA1 ASP 42 HA 0.01 0.15 0.87 -0.75 4.63 4.91 3h5vA1 ASP 42 HB2 0.10 0.02 0.18 -0.04 2.71 2.98 3h5vA1 ASP 42 HB3 0.07 -0.05 -0.08 -0.04 2.70 2.59 3h5vA1 ASN 43 H -0.01 0.23 0.13 -0.55 8.53 8.34 3h5vA1 ASN 43 HA 0.03 0.34 0.91 -0.75 4.76 5.29 3h5vA1 ASN 43 HB2 -0.04 0.00 0.10 -0.04 2.88 2.90 3h5vA1 ASN 43 HB3 -0.04 -0.07 -0.03 -0.04 2.79 2.61 3h5vA1 ASN 43 HD21 -0.28 0.05 -0.10 -0.04 7.03 6.66 3h5vA1 ASN 43 HD22 -0.12 0.02 -0.03 -0.04 7.74 7.57 3h5vA1 LEU 44 H 0.03 0.64 0.27 -0.55 8.37 8.76 3h5vA1 LEU 44 HA 0.03 0.15 0.71 -0.75 4.35 4.47 3h5vA1 LEU 44 HB2 0.04 -0.11 -0.07 -0.04 1.64 1.47 3h5vA1 LEU 44 HB3 0.04 0.17 -0.26 -0.04 1.64 1.54 3h5vA1 LEU 44 HG 0.06 0.06 -0.40 -0.04 1.64 1.32 3h5vA1 LEU 44 HD13 0.05 -0.01 -0.65 -0.04 0.93 0.28 3h5vA1 LEU 44 HD23 0.05 0.02 -0.29 -0.04 0.89 0.64 3h5vA1 GLU 45 H 0.04 0.23 0.12 -0.55 8.60 8.45 3h5vA1 GLU 45 HA 0.03 0.06 0.76 -0.75 4.29 4.38 3h5vA1 GLU 45 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 3h5vA1 GLU 45 HB3 0.04 -0.04 0.23 -0.04 1.99 2.19 3h5vA1 GLU 45 HG2 0.03 -0.16 -0.01 -0.04 2.34 2.16 3h5vA1 GLU 45 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 3h5vA1 VAL 46 H 0.03 0.22 0.17 -0.55 8.24 8.11 3h5vA1 VAL 46 HA 0.06 0.19 0.09 -0.75 4.13 3.71 3h5vA1 VAL 46 HB 0.04 0.04 0.04 -0.04 2.12 2.19 3h5vA1 VAL 46 HG13 0.09 -0.04 -0.26 -0.04 0.97 0.72 3h5vA1 VAL 46 HG23 0.12 -0.03 -0.16 -0.04 0.95 0.84 3h5vA1 ALA 47 H 0.05 0.06 -0.38 -0.55 8.40 7.58 3h5vA1 ALA 47 HA 0.07 0.00 0.54 -0.75 4.34 4.20 3h5vA1 ALA 47 HB3 0.05 0.01 0.03 -0.04 1.41 1.47 3h5vA1 ASN 48 H 0.05 0.52 -0.36 -0.55 8.53 8.19 3h5vA1 ASN 48 HA 0.05 0.14 0.76 -0.75 4.76 4.96 3h5vA1 ASN 48 HB2 0.05 0.01 0.04 -0.04 2.88 2.94 3h5vA1 ASN 48 HB3 0.07 0.19 0.25 -0.04 2.79 3.25 3h5vA1 ASN 48 HD21 0.05 0.07 0.02 -0.04 7.03 7.14 3h5vA1 ASN 48 HD22 0.05 0.03 0.04 -0.04 7.74 7.82 3h5vA1 SER 49 H 0.05 0.28 0.11 -0.55 8.46 8.35 3h5vA1 SER 49 HA -0.01 0.07 0.21 -0.75 4.49 4.01 3h5vA1 SER 49 HB2 0.04 0.01 0.12 -0.04 3.95 4.07 3h5vA1 SER 49 HB3 -0.01 0.04 0.01 -0.04 3.93 3.94 3h5vA1 PHE 50 H 0.17 0.10 -0.08 -0.55 8.34 7.98 3h5vA1 PHE 50 HA -0.04 0.14 0.55 -0.75 4.62 4.52 3h5vA1 PHE 50 HB2 -0.01 0.06 0.10 -0.04 3.15 3.26 3h5vA1 PHE 50 HB3 -0.01 -0.07 0.07 -0.04 3.06 3.01 3h5vA1 PHE 50 HD2 -0.01 -0.02 -0.13 -0.04 7.28 7.09 3h5vA1 PHE 50 HE2 0.00 0.04 -0.04 -0.04 7.38 7.34 3h5vA1 PHE 50 HZ 0.00 0.05 -0.03 -0.04 7.32 7.31 3h5vA1 ALA 51 H 0.20 0.07 -0.26 -0.55 8.40 7.86 3h5vA1 ALA 51 HA 0.04 0.08 0.38 -0.75 4.34 4.08 3h5vA1 ALA 51 HB3 0.10 0.06 0.10 -0.04 1.41 1.63 3h5vA1 VAL 52 H -0.01 0.48 -0.11 -0.55 8.24 8.06 3h5vA1 VAL 52 HA 0.00 0.03 0.35 -0.75 4.13 3.76 3h5vA1 VAL 52 HB -0.05 -0.01 0.07 -0.04 2.12 2.08 3h5vA1 VAL 52 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.75 3h5vA1 VAL 52 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 3h5vA1 THR 53 H -0.19 0.61 -0.16 -0.55 8.28 8.00 3h5vA1 THR 53 HA -0.48 0.04 0.40 -0.75 4.39 3.59 3h5vA1 THR 53 HB -0.34 0.05 0.17 -0.04 4.32 4.16 3h5vA1 THR 53 HG23 -0.53 -0.00 -0.09 -0.04 1.22 0.55 3h5vA1 ASN 54 H -0.38 0.64 -0.02 -0.55 8.53 8.23 3h5vA1 ASN 54 HA -0.21 0.02 0.47 -0.75 4.76 4.29 3h5vA1 ASN 54 HB2 -0.32 0.06 0.16 -0.04 2.88 2.75 3h5vA1 ASN 54 HB3 -0.14 -0.00 -0.03 -0.04 2.79 2.57 3h5vA1 ASN 54 HD21 -1.13 -0.03 -0.00 -0.04 7.03 5.83 3h5vA1 ASN 54 HD22 -1.28 0.22 0.09 -0.04 7.74 6.72 3h5vA1 ALA 55 H -0.07 0.51 -0.22 -0.55 8.40 8.08 3h5vA1 ALA 55 HA 0.00 0.04 0.36 -0.75 4.34 4.00 3h5vA1 ALA 55 HB3 0.04 0.00 0.02 -0.04 1.41 1.44 3h5vA1 PHE 56 H 0.06 0.66 -0.07 -0.55 8.34 8.45 3h5vA1 PHE 56 HA 0.02 0.00 0.38 -0.75 4.62 4.26 3h5vA1 PHE 56 HB2 -0.13 -0.02 0.06 -0.04 3.15 3.02 3h5vA1 PHE 56 HB3 -0.31 0.08 0.15 -0.04 3.06 2.94 3h5vA1 PHE 56 HD2 -0.04 -0.01 -0.22 -0.04 7.28 6.97 3h5vA1 PHE 56 HE2 -0.01 0.06 -0.14 -0.04 7.38 7.24 3h5vA1 PHE 56 HZ 0.02 0.08 -0.22 -0.04 7.32 7.17 3h5vA1 CYS 57 H 0.05 0.62 -0.18 -0.55 8.50 8.44 3h5vA1 CYS 57 HA 0.14 0.03 0.38 -0.75 4.58 4.37 3h5vA1 CYS 57 HB2 -0.02 0.11 0.12 -0.04 2.97 3.14 3h5vA1 CYS 57 HB3 0.05 -0.12 0.06 -0.04 2.97 2.92 3h5vA1 SER 58 H -0.03 0.44 -0.25 -0.55 8.46 8.07 3h5vA1 SER 58 HA -0.05 0.02 0.48 -0.75 4.49 4.19 3h5vA1 SER 58 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.98 3h5vA1 SER 58 HB3 -0.03 0.07 0.19 -0.04 3.93 4.12 3h5vA1 GLN 59 H -0.09 0.57 -0.06 -0.55 8.47 8.35 3h5vA1 GLN 59 HA -0.14 0.02 0.49 -0.75 4.36 3.98 3h5vA1 GLN 59 HB2 -0.22 0.16 0.10 -0.04 2.15 2.15 3h5vA1 GLN 59 HB3 -0.09 -0.08 -0.02 -0.04 2.02 1.79 3h5vA1 GLN 59 HG2 -0.01 0.23 0.10 -0.04 2.40 2.67 3h5vA1 GLN 59 HG3 0.01 -0.08 -0.04 -0.04 2.39 2.23 3h5vA1 GLN 59 HE21 0.34 0.25 -0.04 -0.04 6.97 7.47 3h5vA1 GLN 59 HE22 0.16 -0.05 -0.06 -0.04 7.69 7.70 3h5vA1 PHE 60 H -0.17 0.57 -0.13 -0.55 8.34 8.06 3h5vA1 PHE 60 HA -0.36 0.03 0.35 -0.75 4.62 3.88 3h5vA1 PHE 60 HB2 -0.58 0.00 0.04 -0.04 3.15 2.58 3h5vA1 PHE 60 HB3 -0.19 -0.01 0.16 -0.04 3.06 2.97 3h5vA1 PHE 60 HD2 -0.19 -0.03 -0.15 -0.04 7.28 6.87 3h5vA1 PHE 60 HE2 -0.23 0.07 -0.36 -0.04 7.38 6.82 3h5vA1 PHE 60 HZ -0.17 0.08 -0.08 -0.04 7.32 7.11 3h5vA1 SER 61 H -0.00 0.54 -0.11 -0.55 8.46 8.34 3h5vA1 SER 61 HA -0.25 0.10 0.48 -0.75 4.49 4.07 3h5vA1 SER 61 HB2 -0.05 0.04 0.12 -0.04 3.95 4.01 3h5vA1 SER 61 HB3 -0.06 -0.11 0.02 -0.04 3.93 3.74 3h5vA1 ARG 62 H -0.17 0.41 -0.19 -0.55 8.46 7.96 3h5vA1 ARG 62 HA -0.14 -0.01 0.56 -0.75 4.34 3.99 3h5vA1 ARG 62 HB2 -0.18 0.09 0.13 -0.04 1.90 1.90 3h5vA1 ARG 62 HB3 -0.15 -0.05 -0.00 -0.04 1.80 1.56 3h5vA1 ARG 62 HG2 -0.19 -0.07 0.05 -0.04 1.67 1.42 3h5vA1 ARG 62 HG3 -0.18 0.21 0.13 -0.04 1.67 1.78 3h5vA1 ARG 62 HD2 -0.33 -0.04 -0.10 -0.04 3.22 2.71 3h5vA1 ARG 62 HD3 -0.39 -0.02 -0.02 -0.04 3.22 2.75 3h5vA1 GLY 63 H -0.33 0.33 -0.28 -0.55 8.43 7.61 3h5vA1 GLY 63 HA2 -0.50 0.04 0.28 -0.51 4.01 3.33 3h5vA1 GLY 63 HA3 -0.29 0.13 0.87 -0.51 4.01 4.21 3h5vA1 VAL 64 H -0.28 0.24 0.08 -0.55 8.24 7.73 3h5vA1 VAL 64 HA -0.08 0.09 0.16 -0.75 4.13 3.55 3h5vA1 VAL 64 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 3h5vA1 VAL 64 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 3h5vA1 VAL 64 HG23 -0.13 0.02 -0.24 -0.04 0.95 0.56 3h5vA1 TYR 65 H 0.25 0.68 0.37 -0.55 8.29 9.04 3h5vA1 TYR 65 HA 0.47 0.18 0.77 -0.75 4.56 5.22 3h5vA1 TYR 65 HB2 0.05 0.08 0.11 -0.04 3.06 3.27 3h5vA1 TYR 65 HB3 0.45 -0.06 0.12 -0.04 2.98 3.45 3h5vA1 TYR 65 HD2 0.21 0.03 0.11 -0.04 7.15 7.46 3h5vA1 TYR 65 HE2 0.13 0.14 0.07 -0.04 6.85 7.15 3h5vA1 ALA 66 H 0.24 0.16 0.04 -0.55 8.40 8.29 3h5vA1 ALA 66 HA 0.30 0.11 0.49 -0.75 4.34 4.49 3h5vA1 ALA 66 HB3 0.36 0.04 -0.08 -0.04 1.41 1.69 3h5vA1 ILE 67 H 0.19 0.80 0.30 -0.55 8.25 8.99 3h5vA1 ILE 67 HA 0.13 0.08 1.15 -0.75 4.18 4.78 3h5vA1 ILE 67 HB 0.29 0.03 0.04 -0.04 1.89 2.21 3h5vA1 ILE 67 HG12 0.04 -0.03 -0.11 -0.04 1.49 1.35 3h5vA1 ILE 67 HG13 0.09 -0.02 -0.44 -0.04 1.21 0.80 3h5vA1 ILE 67 HG23 0.10 -0.04 -0.30 -0.04 0.93 0.65 3h5vA1 ILE 67 HD13 -0.11 0.00 -0.12 -0.04 0.88 0.61 3h5vA1 PHE 68 H 0.18 0.74 0.32 -0.55 8.34 9.03 3h5vA1 PHE 68 HA -0.33 0.24 1.17 -0.75 4.62 4.95 3h5vA1 PHE 68 HB2 0.07 0.00 0.08 -0.04 3.15 3.27 3h5vA1 PHE 68 HB3 0.10 0.03 0.21 -0.04 3.06 3.37 3h5vA1 PHE 68 HD2 -0.20 -0.05 -0.10 -0.04 7.28 6.89 3h5vA1 PHE 68 HE2 -0.31 -0.06 -0.11 -0.04 7.38 6.85 3h5vA1 PHE 68 HZ -0.17 -0.11 -0.01 -0.04 7.32 6.99 3h5vA1 GLY 69 H -1.60 0.73 0.38 -0.55 8.43 7.40 3h5vA1 GLY 69 HA2 -0.85 0.05 0.36 -0.51 4.01 3.06 3h5vA1 GLY 69 HA3 -0.46 0.02 0.60 -0.51 4.01 3.66 3h5vA1 PHE 70 H 0.14 0.39 0.29 -0.55 8.34 8.61 3h5vA1 PHE 70 HA -0.32 0.10 1.00 -0.75 4.62 4.64 3h5vA1 PHE 70 HB2 -0.12 0.01 0.11 -0.04 3.15 3.10 3h5vA1 PHE 70 HB3 -0.12 -0.03 0.05 -0.04 3.06 2.91 3h5vA1 PHE 70 HD2 -0.34 0.11 0.04 -0.04 7.28 7.05 3h5vA1 PHE 70 HE2 -0.36 -0.01 -0.07 -0.04 7.38 6.90 3h5vA1 PHE 70 HZ 0.14 -0.00 -0.06 -0.04 7.32 7.36 3h5vA1 TYR 71 H -0.45 0.18 0.21 -0.55 8.29 7.68 3h5vA1 TYR 71 HA 0.06 0.22 0.66 -0.75 4.56 4.75 3h5vA1 TYR 71 HB2 -0.07 -0.13 -0.05 -0.04 3.06 2.77 3h5vA1 TYR 71 HB3 -0.15 0.14 -0.11 -0.04 2.98 2.82 3h5vA1 TYR 71 HD2 -0.34 0.01 -0.38 -0.04 7.15 6.40 3h5vA1 TYR 71 HE2 -0.83 0.11 -0.16 -0.04 6.85 5.93 3h5vA1 ASP 72 H 0.26 0.17 0.15 -0.55 8.40 8.44 3h5vA1 ASP 72 HA 0.37 0.21 0.73 -0.75 4.63 5.18 3h5vA1 ASP 72 HB2 0.15 0.04 -0.24 -0.04 2.71 2.62 3h5vA1 ASP 72 HB3 0.14 0.03 0.00 -0.04 2.70 2.84 3h5vA1 LYS 73 H 0.21 0.32 0.30 -0.55 8.42 8.69 3h5vA1 LYS 73 HA 0.36 0.12 0.53 -0.75 4.32 4.58 3h5vA1 LYS 73 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 3h5vA1 LYS 73 HB3 -0.10 0.08 0.04 -0.04 1.79 1.78 3h5vA1 LYS 73 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 3h5vA1 LYS 73 HG3 0.06 -0.20 0.15 -0.04 1.46 1.43 3h5vA1 LYS 73 HD2 0.04 0.02 -0.28 -0.04 1.69 1.43 3h5vA1 LYS 73 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 3h5vA1 LYS 73 HE2 0.03 0.06 -0.05 -0.04 2.99 2.99 3h5vA1 LYS 73 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.90 3h5vA1 LYS 74 H 0.10 0.03 -0.08 -0.55 8.42 7.91 3h5vA1 LYS 74 HA 0.04 0.17 0.53 -0.75 4.32 4.31 3h5vA1 LYS 74 HB2 0.06 -0.06 0.15 -0.04 1.87 1.97 3h5vA1 LYS 74 HB3 0.04 0.09 0.16 -0.04 1.79 2.05 3h5vA1 LYS 74 HG2 0.03 0.06 0.07 -0.04 1.46 1.58 3h5vA1 LYS 74 HG3 0.05 -0.12 0.08 -0.04 1.46 1.43 3h5vA1 LYS 74 HD2 0.04 -0.03 0.10 -0.04 1.69 1.76 3h5vA1 LYS 74 HD3 0.03 0.07 0.09 -0.04 1.68 1.83 3h5vA1 LYS 74 HE2 0.02 0.04 0.03 -0.04 2.99 3.05 3h5vA1 LYS 74 HE3 0.03 -0.08 0.04 -0.04 2.99 2.94 3h5vA1 SER 75 H 0.08 0.20 -0.47 -0.55 8.46 7.72 3h5vA1 SER 75 HA -0.02 0.19 0.86 -0.75 4.49 4.77 3h5vA1 SER 75 HB2 -0.00 0.00 0.04 -0.04 3.95 3.94 3h5vA1 SER 75 HB3 0.04 -0.03 -0.24 -0.04 3.93 3.66 3h5vA1 VAL 76 H -0.03 0.31 0.03 -0.55 8.24 8.01 3h5vA1 VAL 76 HA -0.66 0.05 0.33 -0.75 4.13 3.10 3h5vA1 VAL 76 HB -0.43 0.07 0.04 -0.04 2.12 1.76 3h5vA1 VAL 76 HG13 -0.01 0.04 0.03 -0.04 0.97 0.99 3h5vA1 VAL 76 HG23 -1.02 0.01 -0.09 -0.04 0.95 -0.19 3h5vA1 ASN 77 H -0.11 0.15 -0.25 -0.55 8.53 7.77 3h5vA1 ASN 77 HA -0.17 0.10 0.42 -0.75 4.76 4.35 3h5vA1 ASN 77 HB2 -0.04 0.01 -0.01 -0.04 2.88 2.80 3h5vA1 ASN 77 HB3 -0.04 0.07 -0.03 -0.04 2.79 2.75 3h5vA1 ASN 77 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 3h5vA1 ASN 77 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 3h5vA1 THR 78 H -0.10 0.12 -0.27 -0.55 8.28 7.48 3h5vA1 THR 78 HA 0.01 0.09 0.53 -0.75 4.39 4.26 3h5vA1 THR 78 HB -0.15 0.13 0.13 -0.04 4.32 4.39 3h5vA1 THR 78 HG23 -0.37 0.01 -0.17 -0.04 1.22 0.65 3h5vA1 ILE 79 H -0.26 0.32 -0.18 -0.55 8.25 7.58 3h5vA1 ILE 79 HA -0.35 0.06 0.33 -0.75 4.18 3.46 3h5vA1 ILE 79 HB -0.51 0.07 0.11 -0.04 1.89 1.52 3h5vA1 ILE 79 HG12 -0.26 0.02 -0.01 -0.04 1.49 1.19 3h5vA1 ILE 79 HG13 -0.48 -0.03 -0.12 -0.04 1.21 0.54 3h5vA1 ILE 79 HG23 -0.81 0.01 -0.25 -0.04 0.93 -0.15 3h5vA1 ILE 79 HD13 -0.37 0.01 -0.11 -0.04 0.88 0.37 3h5vA1 THR 80 H -0.30 0.54 0.01 -0.55 8.28 7.98 3h5vA1 THR 80 HA -0.13 0.14 0.29 -0.75 4.39 3.93 3h5vA1 THR 80 HB -0.13 0.02 -0.00 -0.04 4.32 4.17 3h5vA1 THR 80 HG23 -0.64 0.03 -0.04 -0.04 1.22 0.53 3h5vA1 SER 81 H -0.10 0.30 -0.46 -0.55 8.46 7.65 3h5vA1 SER 81 HA -0.05 0.08 0.42 -0.75 4.49 4.19 3h5vA1 SER 81 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.92 3h5vA1 SER 81 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 3h5vA1 PHE 82 H 0.05 0.55 0.02 -0.55 8.34 8.40 3h5vA1 PHE 82 HA -0.32 0.06 0.59 -0.75 4.62 4.20 3h5vA1 PHE 82 HB2 -0.87 0.12 0.14 -0.04 3.15 2.50 3h5vA1 PHE 82 HB3 -1.63 -0.01 -0.03 -0.04 3.06 1.35 3h5vA1 PHE 82 HD2 -0.35 0.09 0.05 -0.04 7.28 7.03 3h5vA1 PHE 82 HE2 -0.14 -0.04 -0.05 -0.04 7.38 7.10 3h5vA1 PHE 82 HZ -0.12 -0.03 -0.05 -0.04 7.32 7.08 3h5vA1 CYS 83 H -0.13 0.57 -0.16 -0.55 8.50 8.23 3h5vA1 CYS 83 HA 0.15 -0.05 0.34 -0.75 4.58 4.28 3h5vA1 CYS 83 HB2 0.05 0.02 0.12 -0.04 2.97 3.12 3h5vA1 CYS 83 HB3 0.23 0.17 0.05 -0.04 2.97 3.38 3h5vA1 GLY 84 H 0.02 0.52 -0.16 -0.55 8.43 8.26 3h5vA1 GLY 84 HA2 0.21 -0.00 0.33 -0.51 4.01 4.04 3h5vA1 GLY 84 HA3 0.10 0.04 0.29 -0.51 4.01 3.93 3h5vA1 THR 85 H -0.09 0.43 -0.33 -0.55 8.28 7.74 3h5vA1 THR 85 HA -0.03 0.03 0.47 -0.75 4.39 4.11 3h5vA1 THR 85 HB -0.28 0.05 0.17 -0.04 4.32 4.22 3h5vA1 THR 85 HG23 -0.18 -0.02 -0.07 -0.04 1.22 0.91 3h5vA1 LEU 86 H -0.07 0.47 -0.13 -0.55 8.37 8.09 3h5vA1 LEU 86 HA -0.09 0.15 0.49 -0.75 4.35 4.15 3h5vA1 LEU 86 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 3h5vA1 LEU 86 HB3 -0.11 -0.04 0.07 -0.04 1.64 1.52 3h5vA1 LEU 86 HG -0.25 -0.03 -0.05 -0.04 1.64 1.28 3h5vA1 LEU 86 HD13 -0.48 -0.01 -0.00 -0.04 0.93 0.40 3h5vA1 LEU 86 HD23 -0.27 0.05 -0.11 -0.04 0.89 0.52 3h5vA1 HIS 87 H -0.08 0.28 -0.41 -0.55 8.41 7.65 3h5vA1 HIS 87 HA -1.97 0.06 0.21 -0.75 4.63 2.18 3h5vA1 HIS 87 HB2 0.22 0.13 0.09 -0.04 3.26 3.66 3h5vA1 HIS 87 HB3 -0.10 -0.20 0.15 -0.04 3.20 3.00 3h5vA1 HIS 87 HD2 0.15 -0.11 -0.02 -0.04 6.97 6.95 3h5vA1 HIS 87 HE1 0.08 0.00 0.01 -0.04 7.75 7.80 3h5vA1 VAL 88 H 0.07 0.17 -0.16 -0.55 8.24 7.77 3h5vA1 VAL 88 HA 0.45 0.17 0.83 -0.75 4.13 4.84 3h5vA1 VAL 88 HB 0.42 -0.07 -0.04 -0.04 2.12 2.38 3h5vA1 VAL 88 HG13 0.20 -0.00 -0.29 -0.04 0.97 0.83 3h5vA1 VAL 88 HG23 0.18 0.02 -0.17 -0.04 0.95 0.94 3h5vA1 SER 89 H 0.40 0.19 0.08 -0.55 8.46 8.58 3h5vA1 SER 89 HA 0.39 0.27 0.55 -0.75 4.49 4.95 3h5vA1 SER 89 HB2 0.23 -0.01 0.06 -0.04 3.95 4.18 3h5vA1 SER 89 HB3 0.16 -0.01 -0.16 -0.04 3.93 3.89 3h5vA1 PHE 90 H 0.34 0.73 0.32 -0.55 8.34 9.18 3h5vA1 PHE 90 HA 0.11 0.27 0.93 -0.75 4.62 5.17 3h5vA1 PHE 90 HB2 0.15 0.07 0.03 -0.04 3.15 3.35 3h5vA1 PHE 90 HB3 0.09 -0.06 0.15 -0.04 3.06 3.20 3h5vA1 PHE 90 HD2 0.09 -0.00 -0.22 -0.04 7.28 7.11 3h5vA1 PHE 90 HE2 -0.12 -0.07 -0.29 -0.04 7.38 6.86 3h5vA1 PHE 90 HZ -0.08 -0.04 -0.42 -0.04 7.32 6.73 3h5vA1 ILE 91 H -0.30 0.74 0.38 -0.55 8.25 8.53 3h5vA1 ILE 91 HA -0.07 0.25 1.03 -0.75 4.18 4.64 3h5vA1 ILE 91 HB 0.12 -0.06 0.14 -0.04 1.89 2.05 3h5vA1 ILE 91 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 3h5vA1 ILE 91 HG13 -0.02 0.01 -0.24 -0.04 1.21 0.91 3h5vA1 ILE 91 HG23 0.08 0.00 -0.08 -0.04 0.93 0.89 3h5vA1 ILE 91 HD13 0.10 0.03 -0.20 -0.04 0.88 0.76 3h5vA1 THR 92 H -0.13 0.66 0.38 -0.55 8.28 8.64 3h5vA1 THR 92 HA -0.83 0.31 1.23 -0.75 4.39 4.35 3h5vA1 THR 92 HB -0.18 0.02 -0.29 -0.04 4.32 3.83 3h5vA1 THR 92 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.04 3h5vA1 PRO 93 HA -0.08 0.14 0.82 -0.51 4.44 4.80 3h5vA1 PRO 93 HB2 -0.13 -0.10 0.03 -0.04 2.28 2.03 3h5vA1 PRO 93 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 3h5vA1 PRO 93 HG2 -0.56 -0.02 0.02 -0.04 2.03 1.43 3h5vA1 PRO 93 HG3 0.04 0.09 -0.13 -0.04 2.03 1.99 3h5vA1 PRO 93 HD2 -1.60 0.06 0.20 -0.04 3.68 2.30 3h5vA1 PRO 93 HD3 -1.15 0.23 0.23 -0.04 3.65 2.91 3h5vA1 SER 94 H -0.48 0.08 -0.13 -0.55 8.46 7.38 3h5vA1 SER 94 HA -0.04 0.01 0.42 -0.75 4.49 4.12 3h5vA1 SER 94 HB2 -1.23 0.10 0.01 -0.04 3.95 2.79 3h5vA1 SER 94 HB3 -0.34 -0.04 0.18 -0.04 3.93 3.70 3h5vA1 PHE 95 H 0.24 -0.01 0.12 -0.55 8.34 8.14 3h5vA1 PHE 95 HA 0.08 0.08 0.29 -0.75 4.62 4.32 3h5vA1 PHE 95 HB2 0.10 0.09 0.10 -0.04 3.15 3.40 3h5vA1 PHE 95 HB3 0.11 -0.14 0.15 -0.04 3.06 3.15 3h5vA1 PHE 95 HD2 0.13 0.16 -0.08 -0.04 7.28 7.45 3h5vA1 PHE 95 HE2 0.13 -0.12 -0.21 -0.04 7.38 7.14 3h5vA1 PHE 95 HZ 0.02 -0.06 -0.18 -0.04 7.32 7.07 3h5vA1 PRO 96 HA 0.07 0.08 0.45 -0.51 4.44 4.52 3h5vA1 PRO 96 HB2 0.13 -0.00 -0.01 -0.04 2.28 2.36 3h5vA1 PRO 96 HB3 0.09 0.10 0.12 -0.04 2.02 2.28 3h5vA1 PRO 96 HG2 0.08 -0.17 0.02 -0.04 2.03 1.92 3h5vA1 PRO 96 HG3 0.06 0.39 -0.03 -0.04 2.03 2.41 3h5vA1 PRO 96 HD2 0.23 -0.06 0.17 -0.04 3.68 3.98 3h5vA1 PRO 96 HD3 0.14 0.16 0.12 -0.04 3.65 4.03 3h5vA1 THR 97 H 0.04 0.16 0.10 -0.55 8.28 8.04 3h5vA1 THR 97 HA -0.01 -0.01 0.35 -0.75 4.39 3.97 3h5vA1 THR 97 HB -0.29 -0.08 -0.03 -0.04 4.32 3.88 3h5vA1 THR 97 HG23 -0.21 0.02 -0.02 -0.04 1.22 0.97 3h5vA1 ASP 98 H 0.16 0.08 0.06 -0.55 8.40 8.14 3h5vA1 ASP 98 HA 0.13 0.16 0.71 -0.75 4.63 4.87 3h5vA1 ASP 98 HB2 0.13 -0.02 0.23 -0.04 2.71 3.01 3h5vA1 ASP 98 HB3 0.09 0.02 0.13 -0.04 2.70 2.90 3h5vA1 GLY 99 H 0.12 0.57 0.05 -0.55 8.43 8.63 3h5vA1 GLY 99 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 3h5vA1 GLY 99 HA3 -0.09 0.07 0.50 -0.51 4.01 3.98 3h5vA1 THR 100 H -0.21 0.16 0.04 -0.55 8.28 7.72 3h5vA1 THR 100 HA 0.02 0.26 0.83 -0.75 4.39 4.75 3h5vA1 THR 100 HB -0.03 0.05 0.15 -0.04 4.32 4.45 3h5vA1 THR 100 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 3h5vA1 HIS 101 H -0.17 -0.05 -0.25 -0.55 8.41 7.39 3h5vA1 HIS 101 HA 0.00 0.05 0.41 -0.75 4.63 4.35 3h5vA1 HIS 101 HB2 -0.01 -0.01 -0.04 -0.04 3.26 3.17 3h5vA1 HIS 101 HB3 0.00 0.14 0.00 -0.04 3.20 3.30 3h5vA1 HIS 101 HD2 -0.03 0.08 -0.06 -0.04 6.97 6.91 3h5vA1 HIS 101 HE1 -0.00 0.05 -0.46 -0.04 7.75 7.29 3h5vA1 PRO 102 HA -0.10 0.14 0.54 -0.51 4.44 4.51 3h5vA1 PRO 102 HB2 -0.12 0.05 -0.02 -0.04 2.28 2.14 3h5vA1 PRO 102 HB3 -0.18 0.04 0.12 -0.04 2.02 1.96 3h5vA1 PRO 102 HG2 0.19 0.07 0.06 -0.04 2.03 2.31 3h5vA1 PRO 102 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 3h5vA1 PRO 102 HD2 0.15 0.07 0.18 -0.04 3.68 4.04 3h5vA1 PRO 102 HD3 0.03 0.06 0.22 -0.04 3.65 3.93 3h5vA1 PHE 103 H -0.42 0.16 0.05 -0.55 8.34 7.58 3h5vA1 PHE 103 HA 0.04 -0.01 0.17 -0.75 4.62 4.07 3h5vA1 PHE 103 HB2 0.07 0.14 -0.51 -0.04 3.15 2.81 3h5vA1 PHE 103 HB3 0.13 0.16 -0.14 -0.04 3.06 3.17 3h5vA1 PHE 103 HD2 0.04 -0.02 -0.35 -0.04 7.28 6.90 3h5vA1 PHE 103 HE2 -0.24 0.05 -0.21 -0.04 7.38 6.94 3h5vA1 PHE 103 HZ -0.64 -0.02 -0.08 -0.04 7.32 6.53 3h5vA1 VAL 104 H 0.04 0.22 -0.48 -0.55 8.24 7.47 3h5vA1 VAL 104 HA 0.18 0.21 0.90 -0.75 4.13 4.67 3h5vA1 VAL 104 HB 0.07 0.08 -0.04 -0.04 2.12 2.19 3h5vA1 VAL 104 HG13 0.18 -0.04 -0.16 -0.04 0.97 0.90 3h5vA1 VAL 104 HG23 0.07 0.05 -0.29 -0.04 0.95 0.73 3h5vA1 ILE 105 H 0.04 0.88 0.28 -0.55 8.25 8.91 3h5vA1 ILE 105 HA -0.22 0.19 0.94 -0.75 4.18 4.34 3h5vA1 ILE 105 HB -0.14 -0.14 0.18 -0.04 1.89 1.75 3h5vA1 ILE 105 HG12 -0.06 -0.01 -0.23 -0.04 1.49 1.15 3h5vA1 ILE 105 HG13 -0.21 0.02 -0.16 -0.04 1.21 0.82 3h5vA1 ILE 105 HG23 -0.74 0.01 -0.20 -0.04 0.93 -0.04 3h5vA1 ILE 105 HD13 -0.18 -0.00 -0.36 -0.04 0.88 0.30 3h5vA1 GLN 106 H -0.01 0.73 0.20 -0.55 8.47 8.85 3h5vA1 GLN 106 HA 0.02 0.07 0.74 -0.75 4.36 4.43 3h5vA1 GLN 106 HB2 0.10 0.21 0.23 -0.04 2.15 2.64 3h5vA1 GLN 106 HB3 0.07 -0.02 0.07 -0.04 2.02 2.11 3h5vA1 GLN 106 HG2 0.07 -0.05 -0.07 -0.04 2.40 2.31 3h5vA1 GLN 106 HG3 0.07 -0.03 -0.33 -0.04 2.39 2.06 3h5vA1 GLN 106 HE21 0.07 0.09 -0.00 -0.04 6.97 7.09 3h5vA1 GLN 106 HE22 0.05 0.25 -0.09 -0.04 7.69 7.86 3h5vA1 MET 107 H 0.04 0.48 0.29 -0.55 8.47 8.72 3h5vA1 MET 107 HA 0.24 0.06 0.34 -0.75 4.52 4.41 3h5vA1 MET 107 HB2 0.03 -0.03 0.11 -0.04 2.15 2.23 3h5vA1 MET 107 HB3 0.08 -0.09 0.02 -0.04 2.03 1.99 3h5vA1 MET 107 HG2 0.06 0.06 -0.05 -0.04 2.63 2.67 3h5vA1 MET 107 HG3 0.11 0.01 -0.12 -0.04 2.56 2.52 3h5vA1 MET 107 HE3 0.13 0.03 -0.27 -0.04 2.10 1.94 3h5vA1 ARG 108 H 0.03 0.13 -0.30 -0.55 8.46 7.77 3h5vA1 ARG 108 HA 0.02 0.06 0.46 -0.75 4.34 4.13 3h5vA1 ARG 108 HB2 0.08 0.10 -0.03 -0.04 1.90 2.01 3h5vA1 ARG 108 HB3 0.05 0.08 -0.03 -0.04 1.80 1.86 3h5vA1 ARG 108 HG2 0.01 0.24 -0.16 -0.04 1.67 1.72 3h5vA1 ARG 108 HG3 0.14 -0.13 -0.01 -0.04 1.67 1.63 3h5vA1 ARG 108 HD2 0.15 -0.03 -0.14 -0.04 3.22 3.16 3h5vA1 ARG 108 HD3 0.15 -0.16 -0.05 -0.04 3.22 3.11 3h5vA1 PRO 109 HA -0.35 0.06 0.54 -0.51 4.44 4.17 3h5vA1 PRO 109 HB2 -0.49 -0.06 -0.08 -0.04 2.28 1.61 3h5vA1 PRO 109 HB3 -1.73 0.02 0.05 -0.04 2.02 0.33 3h5vA1 PRO 109 HG2 -0.26 -0.01 0.10 -0.04 2.03 1.82 3h5vA1 PRO 109 HG3 -0.37 0.15 0.11 -0.04 2.03 1.89 3h5vA1 PRO 109 HD2 -0.11 -0.08 0.23 -0.04 3.68 3.67 3h5vA1 PRO 109 HD3 -0.08 0.49 0.43 -0.04 3.65 4.44 3h5vA1 ASP 110 H -0.10 0.18 0.18 -0.55 8.40 8.11 3h5vA1 ASP 110 HA -0.03 0.05 0.58 -0.75 4.63 4.49 3h5vA1 ASP 110 HB2 0.06 0.14 0.16 -0.04 2.71 3.03 3h5vA1 ASP 110 HB3 0.13 0.04 0.13 -0.04 2.70 2.96 3h5vA1 LEU 111 H -0.10 0.12 0.15 -0.55 8.37 7.98 3h5vA1 LEU 111 HA -0.33 0.24 0.68 -0.75 4.35 4.18 3h5vA1 LEU 111 HB2 -0.22 0.09 -0.09 -0.04 1.64 1.38 3h5vA1 LEU 111 HB3 -0.18 -0.01 -0.02 -0.04 1.64 1.39 3h5vA1 LEU 111 HG -0.54 -0.03 -0.19 -0.04 1.64 0.83 3h5vA1 LEU 111 HD13 -0.94 0.01 -0.13 -0.04 0.93 -0.18 3h5vA1 LEU 111 HD23 -0.21 -0.02 -0.32 -0.04 0.89 0.30 3h5vA1 LYS 112 H -0.14 0.10 -0.04 -0.55 8.42 7.78 3h5vA1 LYS 112 HA -0.17 0.07 0.19 -0.75 4.32 3.66 3h5vA1 LYS 112 HB2 -0.07 0.01 0.04 -0.04 1.87 1.80 3h5vA1 LYS 112 HB3 -0.07 0.10 -0.07 -0.04 1.79 1.71 3h5vA1 LYS 112 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.31 3h5vA1 LYS 112 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 3h5vA1 LYS 112 HD2 -0.02 0.08 -0.07 -0.04 1.69 1.65 3h5vA1 LYS 112 HD3 -0.02 0.02 -0.22 -0.04 1.68 1.41 3h5vA1 LYS 112 HE2 0.01 0.06 -0.10 -0.04 2.99 2.92 3h5vA1 LYS 112 HE3 0.02 -0.08 -0.10 -0.04 2.99 2.78 3h5vA1 GLY 113 H -0.24 0.13 -0.20 -0.55 8.43 7.57 3h5vA1 GLY 113 HA2 -0.11 0.11 0.35 -0.51 4.01 3.85 3h5vA1 GLY 113 HA3 -0.35 0.12 0.21 -0.51 4.01 3.49 3h5vA1 ALA 114 H -1.28 0.14 -0.35 -0.55 8.40 6.37 3h5vA1 ALA 114 HA -1.92 0.03 0.17 -0.75 4.34 1.86 3h5vA1 ALA 114 HB3 -0.75 0.04 -0.03 -0.04 1.41 0.62 3h5vA1 LEU 115 H -0.53 0.50 -0.27 -0.55 8.37 7.51 3h5vA1 LEU 115 HA -0.01 0.02 0.36 -0.75 4.35 3.96 3h5vA1 LEU 115 HB2 -0.37 -0.05 -0.04 -0.04 1.64 1.14 3h5vA1 LEU 115 HB3 -0.21 0.09 0.05 -0.04 1.64 1.53 3h5vA1 LEU 115 HG -0.04 0.05 -0.39 -0.04 1.64 1.23 3h5vA1 LEU 115 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 3h5vA1 LEU 115 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 3h5vA1 LEU 116 H -0.16 0.64 -0.09 -0.55 8.37 8.22 3h5vA1 LEU 116 HA 0.08 0.02 0.39 -0.75 4.35 4.08 3h5vA1 LEU 116 HB2 0.02 0.07 0.13 -0.04 1.64 1.81 3h5vA1 LEU 116 HB3 0.15 0.02 -0.01 -0.04 1.64 1.75 3h5vA1 LEU 116 HG -0.00 0.03 -0.04 -0.04 1.64 1.59 3h5vA1 LEU 116 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 3h5vA1 LEU 116 HD23 0.23 -0.01 -0.13 -0.04 0.89 0.94 3h5vA1 SER 117 H -0.06 0.59 -0.11 -0.55 8.46 8.33 3h5vA1 SER 117 HA 0.11 0.06 0.39 -0.75 4.49 4.30 3h5vA1 SER 117 HB2 0.15 0.07 0.03 -0.04 3.95 4.16 3h5vA1 SER 117 HB3 0.22 -0.05 0.07 -0.04 3.93 4.13 3h5vA1 LEU 118 H -0.05 0.40 -0.36 -0.55 8.37 7.81 3h5vA1 LEU 118 HA -0.17 0.05 0.35 -0.75 4.35 3.82 3h5vA1 LEU 118 HB2 0.04 0.05 0.04 -0.04 1.64 1.73 3h5vA1 LEU 118 HB3 -0.02 0.06 0.05 -0.04 1.64 1.68 3h5vA1 LEU 118 HG -0.16 0.01 -0.23 -0.04 1.64 1.22 3h5vA1 LEU 118 HD13 -0.38 -0.00 -0.04 -0.04 0.93 0.47 3h5vA1 LEU 118 HD23 -0.35 -0.02 -0.11 -0.04 0.89 0.37 3h5vA1 ILE 119 H -0.18 0.48 -0.15 -0.55 8.25 7.85 3h5vA1 ILE 119 HA -0.73 -0.01 0.37 -0.75 4.18 3.06 3h5vA1 ILE 119 HB -0.15 0.24 0.15 -0.04 1.89 2.08 3h5vA1 ILE 119 HG12 -0.66 -0.06 -0.07 -0.04 1.49 0.66 3h5vA1 ILE 119 HG13 -0.29 0.14 0.04 -0.04 1.21 1.06 3h5vA1 ILE 119 HG23 -0.84 -0.01 -0.23 -0.04 0.93 -0.19 3h5vA1 ILE 119 HD13 -0.18 -0.04 -0.13 -0.04 0.88 0.49 3h5vA1 GLU 120 H -0.00 0.46 -0.19 -0.55 8.60 8.32 3h5vA1 GLU 120 HA 0.09 0.10 0.41 -0.75 4.29 4.13 3h5vA1 GLU 120 HB2 0.11 0.03 0.15 -0.04 2.09 2.34 3h5vA1 GLU 120 HB3 0.11 -0.00 -0.01 -0.04 1.99 2.05 3h5vA1 GLU 120 HG2 0.41 0.04 -0.00 -0.04 2.34 2.75 3h5vA1 GLU 120 HG3 0.32 0.05 -0.01 -0.04 2.34 2.66 3h5vA1 TYR 121 H -0.00 0.44 -0.30 -0.55 8.29 7.88 3h5vA1 TYR 121 HA -0.12 0.01 0.33 -0.75 4.56 4.02 3h5vA1 TYR 121 HB2 -0.19 -0.01 0.10 -0.04 3.06 2.92 3h5vA1 TYR 121 HB3 -0.44 0.11 0.20 -0.04 2.98 2.82 3h5vA1 TYR 121 HD2 -0.77 0.02 -0.09 -0.04 7.15 6.27 3h5vA1 TYR 121 HE2 -0.25 -0.02 -0.07 -0.04 6.85 6.46 3h5vA1 TYR 122 H -0.27 0.44 -0.22 -0.55 8.29 7.68 3h5vA1 TYR 122 HA -0.23 0.10 0.64 -0.75 4.56 4.31 3h5vA1 TYR 122 HB2 -1.03 0.00 0.02 -0.04 3.06 2.01 3h5vA1 TYR 122 HB3 -0.12 -0.03 0.08 -0.04 2.98 2.87 3h5vA1 TYR 122 HD2 -0.40 0.03 -0.07 -0.04 7.15 6.67 3h5vA1 TYR 122 HE2 -0.01 -0.05 -0.09 -0.04 6.85 6.66 3h5vA1 GLN 123 H -0.07 0.30 -0.77 -0.55 8.47 7.39 3h5vA1 GLN 123 HA 0.07 0.07 0.30 -0.75 4.36 4.04 3h5vA1 GLN 123 HB2 0.09 0.10 -0.12 -0.04 2.15 2.18 3h5vA1 GLN 123 HB3 0.07 -0.08 0.12 -0.04 2.02 2.09 3h5vA1 GLN 123 HG2 -0.00 0.07 -0.00 -0.04 2.40 2.42 3h5vA1 GLN 123 HG3 -0.07 0.10 -0.33 -0.04 2.39 2.05 3h5vA1 GLN 123 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.86 3h5vA1 GLN 123 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 3h5vA1 TRP 124 H 0.05 0.34 -0.20 -0.55 7.97 7.61 3h5vA1 TRP 124 HA -0.09 0.09 0.64 -0.75 4.62 4.50 3h5vA1 TRP 124 HB2 -0.45 -0.02 -0.02 -0.04 3.23 2.71 3h5vA1 TRP 124 HB3 -0.19 -0.11 -0.15 -0.04 3.23 2.74 3h5vA1 TRP 124 HD1 -0.07 0.25 -0.32 -0.04 7.22 7.03 3h5vA1 TRP 124 HE1 -0.28 0.03 -0.05 -0.04 10.20 9.85 3h5vA1 TRP 124 HE3 -0.98 -0.04 -0.18 -0.04 7.59 6.34 3h5vA1 TRP 124 HZ2 -1.21 0.01 -0.11 -0.04 7.44 6.08 3h5vA1 TRP 124 HZ3 -0.30 -0.08 -0.29 -0.04 7.13 6.42 3h5vA1 TRP 124 HH2 -0.31 0.01 -0.16 -0.04 7.19 6.69 3h5vA1 ASP 125 H 0.04 0.14 0.20 -0.55 8.40 8.24 3h5vA1 ASP 125 HA -0.32 0.17 0.61 -0.75 4.63 4.33 3h5vA1 ASP 125 HB2 0.33 0.10 0.14 -0.04 2.71 3.24 3h5vA1 ASP 125 HB3 0.18 0.08 -0.13 -0.04 2.70 2.79 3h5vA1 LYS 126 H 0.05 0.10 0.08 -0.55 8.42 8.09 3h5vA1 LYS 126 HA -0.14 0.22 0.72 -0.75 4.32 4.37 3h5vA1 LYS 126 HB2 -0.02 0.08 -0.03 -0.04 1.87 1.85 3h5vA1 LYS 126 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.74 3h5vA1 LYS 126 HG2 -0.11 -0.07 -0.17 -0.04 1.46 1.07 3h5vA1 LYS 126 HG3 -0.09 0.15 0.12 -0.04 1.46 1.61 3h5vA1 LYS 126 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 3h5vA1 LYS 126 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 3h5vA1 LYS 126 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 3h5vA1 LYS 126 HE3 -0.04 0.02 0.01 -0.04 2.99 2.95 3h5vA1 PHE 127 H -0.49 0.50 0.30 -0.55 8.34 8.09 3h5vA1 PHE 127 HA -0.26 0.14 0.76 -0.75 4.62 4.50 3h5vA1 PHE 127 HB2 -0.12 0.07 -0.02 -0.04 3.15 3.04 3h5vA1 PHE 127 HB3 -0.51 0.06 -0.17 -0.04 3.06 2.41 3h5vA1 PHE 127 HD2 0.04 0.01 -0.54 -0.04 7.28 6.74 3h5vA1 PHE 127 HE2 -0.36 0.01 -0.30 -0.04 7.38 6.69 3h5vA1 PHE 127 HZ 0.08 0.01 -0.20 -0.04 7.32 7.17 3h5vA1 ALA 128 H 0.13 0.63 0.45 -0.55 8.40 9.07 3h5vA1 ALA 128 HA 0.08 0.16 1.07 -0.75 4.34 4.90 3h5vA1 ALA 128 HB3 0.10 0.00 0.12 -0.04 1.41 1.59 3h5vA1 TYR 129 H 0.28 0.67 0.18 -0.55 8.29 8.87 3h5vA1 TYR 129 HA 0.29 0.14 0.91 -0.75 4.56 5.14 3h5vA1 TYR 129 HB2 0.40 0.05 -0.10 -0.04 3.06 3.37 3h5vA1 TYR 129 HB3 0.20 -0.02 0.04 -0.04 2.98 3.15 3h5vA1 TYR 129 HD2 0.16 0.00 -0.08 -0.04 7.15 7.19 3h5vA1 TYR 129 HE2 -0.26 -0.04 -0.14 -0.04 6.85 6.37 3h5vA1 LEU 130 H 0.01 0.82 0.25 -0.55 8.37 8.90 3h5vA1 LEU 130 HA -0.02 0.26 1.00 -0.75 4.35 4.83 3h5vA1 LEU 130 HB2 0.03 -0.03 0.19 -0.04 1.64 1.79 3h5vA1 LEU 130 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 3h5vA1 LEU 130 HG 0.11 0.04 -0.10 -0.04 1.64 1.64 3h5vA1 LEU 130 HD13 0.05 0.00 -0.09 -0.04 0.93 0.86 3h5vA1 LEU 130 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 3h5vA1 TYR 131 H -0.29 0.53 0.38 -0.55 8.29 8.36 3h5vA1 TYR 131 HA -0.18 0.28 0.97 -0.75 4.56 4.88 3h5vA1 TYR 131 HB2 -0.10 0.14 0.16 -0.04 3.06 3.22 3h5vA1 TYR 131 HB3 -0.85 -0.01 -0.28 -0.04 2.98 1.81 3h5vA1 TYR 131 HD2 -0.02 0.16 -0.25 -0.04 7.15 7.01 3h5vA1 TYR 131 HE2 0.08 0.02 -0.29 -0.04 6.85 6.62 3h5vA1 ASP 132 H 0.06 0.40 0.38 -0.55 8.40 8.69 3h5vA1 ASP 132 HA -0.14 0.10 0.42 -0.75 4.63 4.25 3h5vA1 ASP 132 HB2 -0.01 -0.07 0.29 -0.04 2.71 2.88 3h5vA1 ASP 132 HB3 -0.05 0.11 0.19 -0.04 2.70 2.90 3h5vA1 SER 133 H 0.03 0.16 0.17 -0.55 8.46 8.28 3h5vA1 SER 133 HA 0.10 0.40 0.59 -0.75 4.49 4.83 3h5vA1 SER 133 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 3h5vA1 SER 133 HB3 0.16 0.08 -0.08 -0.04 3.93 4.04 3h5vA1 ASP 134 H 0.02 0.08 -0.05 -0.55 8.40 7.91 3h5vA1 ASP 134 HA 0.01 0.05 0.39 -0.75 4.63 4.33 3h5vA1 ASP 134 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 3h5vA1 ASP 134 HB3 0.06 0.04 0.13 -0.04 2.70 2.89 3h5vA1 ARG 135 H -0.11 0.14 -0.40 -0.55 8.46 7.54 3h5vA1 ARG 135 HA -1.12 0.17 0.86 -0.75 4.34 3.49 3h5vA1 ARG 135 HB2 -0.10 0.06 0.02 -0.04 1.90 1.84 3h5vA1 ARG 135 HB3 -0.19 0.05 0.17 -0.04 1.80 1.79 3h5vA1 ARG 135 HG2 0.17 0.04 -0.00 -0.04 1.67 1.84 3h5vA1 ARG 135 HG3 0.01 -0.19 -0.35 -0.04 1.67 1.11 3h5vA1 ARG 135 HD2 0.14 0.05 -0.02 -0.04 3.22 3.36 3h5vA1 ARG 135 HD3 0.12 -0.08 -0.08 -0.04 3.22 3.13 3h5vA1 GLY 136 H -0.26 0.55 -0.22 -0.55 8.43 7.96 3h5vA1 GLY 136 HA2 -0.11 0.09 0.38 -0.51 4.01 3.86 3h5vA1 GLY 136 HA3 -0.22 0.11 0.54 -0.51 4.01 3.94 3h5vA1 LEU 137 H -0.03 0.21 0.17 -0.55 8.37 8.18 3h5vA1 LEU 137 HA -0.03 0.17 0.73 -0.75 4.35 4.45 3h5vA1 LEU 137 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 3h5vA1 LEU 137 HB3 -0.04 0.02 0.13 -0.04 1.64 1.71 3h5vA1 LEU 137 HG 0.02 -0.11 -0.22 -0.04 1.64 1.29 3h5vA1 LEU 137 HD13 0.04 0.03 -0.03 -0.04 0.93 0.94 3h5vA1 LEU 137 HD23 0.09 0.03 -0.12 -0.04 0.89 0.84 3h5vA1 SER 138 H -0.02 0.18 -0.02 -0.55 8.46 8.05 3h5vA1 SER 138 HA -0.00 0.14 0.44 -0.75 4.49 4.31 3h5vA1 SER 138 HB2 0.04 0.05 0.12 -0.04 3.95 4.12 3h5vA1 SER 138 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 3h5vA1 THR 139 H -0.01 0.15 -0.21 -0.55 8.28 7.65 3h5vA1 THR 139 HA -0.04 0.10 0.36 -0.75 4.39 4.05 3h5vA1 THR 139 HB 0.09 0.02 0.01 -0.04 4.32 4.40 3h5vA1 THR 139 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 3h5vA1 LEU 140 H -0.07 0.07 -0.21 -0.55 8.37 7.61 3h5vA1 LEU 140 HA -0.51 0.07 0.42 -0.75 4.35 3.57 3h5vA1 LEU 140 HB2 -0.36 -0.02 0.05 -0.04 1.64 1.26 3h5vA1 LEU 140 HB3 -0.18 0.10 0.11 -0.04 1.64 1.64 3h5vA1 LEU 140 HG -0.14 0.04 -0.35 -0.04 1.64 1.15 3h5vA1 LEU 140 HD13 -0.19 0.00 -0.03 -0.04 0.93 0.67 3h5vA1 LEU 140 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.62 3h5vA1 GLN 141 H -0.08 0.49 -0.22 -0.55 8.47 8.11 3h5vA1 GLN 141 HA -0.06 0.03 0.36 -0.75 4.36 3.94 3h5vA1 GLN 141 HB2 -0.03 0.13 0.14 -0.04 2.15 2.35 3h5vA1 GLN 141 HB3 -0.03 0.00 0.01 -0.04 2.02 1.97 3h5vA1 GLN 141 HG2 -0.03 0.00 0.01 -0.04 2.40 2.35 3h5vA1 GLN 141 HG3 -0.04 0.08 0.04 -0.04 2.39 2.43 3h5vA1 GLN 141 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 3h5vA1 GLN 141 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3h5vA1 ALA 142 H -0.07 0.30 -0.28 -0.55 8.40 7.80 3h5vA1 ALA 142 HA -0.03 0.06 0.38 -0.75 4.34 4.00 3h5vA1 ALA 142 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 3h5vA1 VAL 143 H -0.12 0.52 -0.11 -0.55 8.24 7.98 3h5vA1 VAL 143 HA 0.15 0.08 0.49 -0.75 4.13 4.10 3h5vA1 VAL 143 HB 0.28 0.01 -0.01 -0.04 2.12 2.36 3h5vA1 VAL 143 HG13 -0.20 0.08 -0.05 -0.04 0.97 0.75 3h5vA1 VAL 143 HG23 -0.20 0.01 -0.16 -0.04 0.95 0.56 3h5vA1 LEU 144 H -0.07 0.55 -0.12 -0.55 8.37 8.19 3h5vA1 LEU 144 HA 0.00 0.05 0.54 -0.75 4.35 4.19 3h5vA1 LEU 144 HB2 -0.04 0.03 0.13 -0.04 1.64 1.72 3h5vA1 LEU 144 HB3 -0.02 0.00 0.03 -0.04 1.64 1.60 3h5vA1 LEU 144 HG -0.08 0.15 0.05 -0.04 1.64 1.72 3h5vA1 LEU 144 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.77 3h5vA1 LEU 144 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3h5vA1 ASP 145 H -0.04 0.61 -0.09 -0.55 8.40 8.33 3h5vA1 ASP 145 HA -0.06 0.01 0.43 -0.75 4.63 4.26 3h5vA1 ASP 145 HB2 -0.05 0.11 0.16 -0.04 2.71 2.90 3h5vA1 ASP 145 HB3 -0.06 -0.03 -0.01 -0.04 2.70 2.56 3h5vA1 SER 146 H -0.07 0.42 -0.24 -0.55 8.46 8.03 3h5vA1 SER 146 HA -0.30 0.04 0.41 -0.75 4.49 3.88 3h5vA1 SER 146 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 3h5vA1 SER 146 HB3 -0.99 0.01 -0.07 -0.04 3.93 2.85 3h5vA1 ALA 147 H -0.05 0.61 -0.20 -0.55 8.40 8.21 3h5vA1 ALA 147 HA -0.11 -0.07 0.33 -0.75 4.34 3.73 3h5vA1 ALA 147 HB3 0.11 0.05 0.14 -0.04 1.41 1.67 3h5vA1 ALA 148 H -0.08 0.60 0.01 -0.55 8.40 8.38 3h5vA1 ALA 148 HA -0.06 0.00 0.40 -0.75 4.34 3.93 3h5vA1 ALA 148 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.42 3h5vA1 GLU 149 H -0.20 0.38 -0.39 -0.55 8.60 7.84 3h5vA1 GLU 149 HA -0.12 0.05 0.46 -0.75 4.29 3.94 3h5vA1 GLU 149 HB2 -0.12 -0.05 0.08 -0.04 2.09 1.96 3h5vA1 GLU 149 HB3 -0.21 0.03 0.12 -0.04 1.99 1.88 3h5vA1 GLU 149 HG2 -0.13 0.04 -0.01 -0.04 2.34 2.20 3h5vA1 GLU 149 HG3 -0.09 -0.05 0.07 -0.04 2.34 2.24 3h5vA1 LYS 150 H -0.46 0.55 -0.00 -0.55 8.42 7.95 3h5vA1 LYS 150 HA -0.18 0.18 0.96 -0.75 4.32 4.52 3h5vA1 LYS 150 HB2 -1.47 -0.02 -0.02 -0.04 1.87 0.32 3h5vA1 LYS 150 HB3 -0.24 -0.02 0.11 -0.04 1.79 1.60 3h5vA1 LYS 150 HG2 -0.22 0.02 -0.12 -0.04 1.46 1.10 3h5vA1 LYS 150 HG3 -0.51 -0.00 -0.15 -0.04 1.46 0.76 3h5vA1 LYS 150 HD2 -0.99 -0.03 -0.08 -0.04 1.69 0.55 3h5vA1 LYS 150 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 3h5vA1 LYS 150 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.84 3h5vA1 LYS 150 HE3 -0.23 -0.03 -0.05 -0.04 2.99 2.64 3h5vA1 LYS 151 H -0.17 0.35 -0.06 -0.55 8.42 7.98 3h5vA1 LYS 151 HA -0.01 0.04 0.32 -0.75 4.32 3.91 3h5vA1 LYS 151 HB2 0.04 0.19 0.02 -0.04 1.87 2.07 3h5vA1 LYS 151 HB3 0.05 -0.07 0.20 -0.04 1.79 1.93 3h5vA1 LYS 151 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3h5vA1 LYS 151 HG3 -0.03 0.02 -0.22 -0.04 1.46 1.19 3h5vA1 LYS 151 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 3h5vA1 LYS 151 HD3 0.02 -0.04 0.00 -0.04 1.68 1.61 3h5vA1 LYS 151 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3h5vA1 LYS 151 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 3h5vA1 TRP 152 H 0.01 0.19 0.04 -0.55 7.97 7.67 3h5vA1 TRP 152 HA 0.04 0.37 0.82 -0.75 4.62 5.10 3h5vA1 TRP 152 HB2 0.03 -0.16 -0.01 -0.04 3.23 3.04 3h5vA1 TRP 152 HB3 0.01 -0.07 -0.27 -0.04 3.23 2.86 3h5vA1 TRP 152 HD1 0.11 0.15 -0.22 -0.04 7.22 7.21 3h5vA1 TRP 152 HE1 0.12 0.04 -0.06 -0.04 10.20 10.25 3h5vA1 TRP 152 HE3 0.27 -0.04 -0.17 -0.04 7.59 7.60 3h5vA1 TRP 152 HZ2 0.09 0.01 -0.10 -0.04 7.44 7.40 3h5vA1 TRP 152 HZ3 0.17 -0.10 -0.09 -0.04 7.13 7.07 3h5vA1 TRP 152 HH2 0.06 -0.04 -0.06 -0.04 7.19 7.10 3h5vA1 GLN 153 H 0.09 0.71 0.35 -0.55 8.47 9.08 3h5vA1 GLN 153 HA 0.01 0.14 0.90 -0.75 4.36 4.65 3h5vA1 GLN 153 HB2 -0.02 -0.02 0.30 -0.04 2.15 2.37 3h5vA1 GLN 153 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.97 3h5vA1 GLN 153 HG2 0.02 0.01 -0.04 -0.04 2.40 2.34 3h5vA1 GLN 153 HG3 0.04 0.11 -0.03 -0.04 2.39 2.47 3h5vA1 GLN 153 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 3h5vA1 GLN 153 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 3h5vA1 VAL 154 H -0.06 0.23 -0.01 -0.55 8.24 7.86 3h5vA1 VAL 154 HA -0.51 0.30 0.93 -0.75 4.13 4.09 3h5vA1 VAL 154 HB -0.06 -0.02 0.01 -0.04 2.12 2.01 3h5vA1 VAL 154 HG13 -0.13 -0.03 -0.34 -0.04 0.97 0.43 3h5vA1 VAL 154 HG23 -0.33 0.02 -0.26 -0.04 0.95 0.34 3h5vA1 THR 155 H -0.12 0.68 0.37 -0.55 8.28 8.66 3h5vA1 THR 155 HA 0.01 0.17 0.94 -0.75 4.39 4.76 3h5vA1 THR 155 HB 0.01 -0.06 0.21 -0.04 4.32 4.45 3h5vA1 THR 155 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 3h5vA1 ALA 156 H 0.08 0.28 0.06 -0.55 8.40 8.28 3h5vA1 ALA 156 HA 0.30 0.22 0.96 -0.75 4.34 5.07 3h5vA1 ALA 156 HB3 0.21 -0.01 0.03 -0.04 1.41 1.60 3h5vA1 ILE 157 H 0.21 0.56 0.31 -0.55 8.25 8.79 3h5vA1 ILE 157 HA 0.07 0.18 1.07 -0.75 4.18 4.74 3h5vA1 ILE 157 HB -0.01 -0.01 0.04 -0.04 1.89 1.86 3h5vA1 ILE 157 HG12 0.02 0.08 -0.21 -0.04 1.49 1.33 3h5vA1 ILE 157 HG13 0.05 -0.04 -0.51 -0.04 1.21 0.67 3h5vA1 ILE 157 HG23 -0.09 -0.02 -0.27 -0.04 0.93 0.51 3h5vA1 ILE 157 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 3h5vA1 ASN 158 H -0.12 0.22 0.15 -0.55 8.53 8.23 3h5vA1 ASN 158 HA -1.18 0.14 0.69 -0.75 4.76 3.65 3h5vA1 ASN 158 HB2 -0.21 0.07 0.12 -0.04 2.88 2.82 3h5vA1 ASN 158 HB3 -0.16 0.06 0.22 -0.04 2.79 2.87 3h5vA1 ASN 158 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 3h5vA1 ASN 158 HD22 -0.00 0.11 0.01 -0.04 7.74 7.81 3h5vA1 VAL 159 H -0.38 0.72 0.46 -0.55 8.24 8.49 3h5vA1 VAL 159 HA -0.18 0.20 0.68 -0.75 4.13 4.08 3h5vA1 VAL 159 HB -0.10 -0.01 0.08 -0.04 2.12 2.05 3h5vA1 VAL 159 HG13 -0.12 0.06 -0.08 -0.04 0.97 0.79 3h5vA1 VAL 159 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 3h5vA1 GLY 160 H -0.23 0.15 -0.05 -0.55 8.43 7.76 3h5vA1 GLY 160 HA2 -0.06 0.03 0.42 -0.51 4.01 3.89 3h5vA1 GLY 160 HA3 -0.08 -0.11 0.40 -0.51 4.01 3.70 3h5vA1 ASN 161 H -0.11 0.19 -0.56 -0.55 8.53 7.51 3h5vA1 ASN 161 HA -0.04 0.24 0.88 -0.75 4.76 5.08 3h5vA1 ASN 161 HB2 -0.07 0.06 0.02 -0.04 2.88 2.85 3h5vA1 ASN 161 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 3h5vA1 ASN 161 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 3h5vA1 ASN 161 HD22 -0.04 0.05 -0.05 -0.04 7.74 7.66 3h5vA1 ILE 162 H -0.09 0.30 -0.30 -0.55 8.25 7.61 3h5vA1 ILE 162 HA -0.10 0.13 0.70 -0.75 4.18 4.15 3h5vA1 ILE 162 HB -0.13 0.02 0.10 -0.04 1.89 1.84 3h5vA1 ILE 162 HG12 -0.25 0.03 -0.08 -0.04 1.49 1.14 3h5vA1 ILE 162 HG13 -0.18 -0.07 -0.06 -0.04 1.21 0.86 3h5vA1 ILE 162 HG23 -0.23 0.00 -0.19 -0.04 0.93 0.48 3h5vA1 ILE 162 HD13 -0.49 0.00 -0.03 -0.04 0.88 0.33 3h5vA1 ASN 163 H -0.04 0.24 0.07 -0.55 8.53 8.25 3h5vA1 ASN 163 HA -0.02 0.06 0.40 -0.75 4.76 4.45 3h5vA1 ASN 163 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 3h5vA1 ASN 163 HB3 -0.02 0.12 0.10 -0.04 2.79 2.96 3h5vA1 ASN 163 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.03 3h5vA1 ASN 163 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 3h5vA1 ASN 164 H 0.00 0.20 0.23 -0.55 8.53 8.42 3h5vA1 ASN 164 HA 0.03 0.08 0.42 -0.75 4.76 4.54 3h5vA1 ASN 164 HB2 0.02 -0.01 0.10 -0.04 2.88 2.94 3h5vA1 ASN 164 HB3 0.03 0.05 0.19 -0.04 2.79 3.02 3h5vA1 ASN 164 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 3h5vA1 ASN 164 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 3h5vA1 ASP 165 H 0.00 -0.04 -1.01 -0.55 8.40 6.81 3h5vA1 ASP 165 HA 0.01 0.21 0.71 -0.75 4.63 4.81 3h5vA1 ASP 165 HB2 0.00 -0.02 -0.03 -0.04 2.71 2.62 3h5vA1 ASP 165 HB3 0.00 0.07 0.07 -0.04 2.70 2.81 3h5vA1 LYS 166 H 0.01 0.45 -0.02 -0.55 8.42 8.31 3h5vA1 LYS 166 HA 0.01 0.18 0.50 -0.75 4.32 4.25 3h5vA1 LYS 166 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.81 3h5vA1 LYS 166 HB3 0.00 -0.05 0.22 -0.04 1.79 1.92 3h5vA1 LYS 166 HG2 0.00 0.08 0.08 -0.04 1.46 1.59 3h5vA1 LYS 166 HG3 0.00 -0.00 -0.61 -0.04 1.46 0.81 3h5vA1 LYS 166 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 3h5vA1 LYS 166 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.65 3h5vA1 LYS 166 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 3h5vA1 LYS 166 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3h5vA1 LYS 167 H 0.03 0.19 -0.11 -0.55 8.42 7.97 3h5vA1 LYS 167 HA -0.02 -0.03 0.24 -0.75 4.32 3.76 3h5vA1 LYS 167 HB2 0.01 0.15 -0.43 -0.04 1.87 1.55 3h5vA1 LYS 167 HB3 0.07 0.03 0.14 -0.04 1.79 1.99 3h5vA1 LYS 167 HG2 0.32 0.01 0.04 -0.04 1.46 1.79 3h5vA1 LYS 167 HG3 -0.07 -0.05 -0.12 -0.04 1.46 1.18 3h5vA1 LYS 167 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 3h5vA1 LYS 167 HD3 0.17 0.03 0.04 -0.04 1.68 1.88 3h5vA1 LYS 167 HE2 0.17 -0.04 -0.00 -0.04 2.99 3.07 3h5vA1 LYS 167 HE3 0.64 0.02 -0.04 -0.04 2.99 3.57 3h5vA1 ASP 168 H 0.04 0.23 0.39 -0.55 8.40 8.51 3h5vA1 ASP 168 HA 0.23 0.18 0.73 -0.75 4.63 5.01 3h5vA1 ASP 168 HB2 0.07 0.06 -0.36 -0.04 2.71 2.44 3h5vA1 ASP 168 HB3 0.06 -0.00 -0.04 -0.04 2.70 2.68 3h5vA1 GLU 169 H 0.04 0.28 0.22 -0.55 8.60 8.59 3h5vA1 GLU 169 HA 0.05 0.15 0.64 -0.75 4.29 4.37 3h5vA1 GLU 169 HB2 0.01 0.01 0.13 -0.04 2.09 2.19 3h5vA1 GLU 169 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 3h5vA1 GLU 169 HG2 0.02 0.05 0.08 -0.04 2.34 2.46 3h5vA1 GLU 169 HG3 0.02 -0.03 0.12 -0.04 2.34 2.42 3h5vA1 THR 170 H -0.01 -0.03 -0.09 -0.55 8.28 7.61 3h5vA1 THR 170 HA -0.07 0.15 0.41 -0.75 4.39 4.12 3h5vA1 THR 170 HB -0.22 0.05 -0.03 -0.04 4.32 4.08 3h5vA1 THR 170 HG23 -0.07 0.02 0.02 -0.04 1.22 1.16 3h5vA1 TYR 171 H 0.05 0.06 -0.36 -0.55 8.29 7.49 3h5vA1 TYR 171 HA -0.06 0.05 0.50 -0.75 4.56 4.29 3h5vA1 TYR 171 HB2 0.07 0.10 0.11 -0.04 3.06 3.29 3h5vA1 TYR 171 HB3 0.20 0.07 -0.04 -0.04 2.98 3.16 3h5vA1 TYR 171 HD2 -0.07 0.07 -0.05 -0.04 7.15 7.07 3h5vA1 TYR 171 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 3h5vA1 ARG 172 H 0.15 0.39 -0.17 -0.55 8.46 8.28 3h5vA1 ARG 172 HA 0.23 0.08 0.31 -0.75 4.34 4.21 3h5vA1 ARG 172 HB2 0.10 0.03 0.12 -0.04 1.90 2.12 3h5vA1 ARG 172 HB3 0.08 0.05 0.15 -0.04 1.80 2.03 3h5vA1 ARG 172 HG2 0.07 -0.01 -0.20 -0.04 1.67 1.49 3h5vA1 ARG 172 HG3 0.09 0.02 0.04 -0.04 1.67 1.78 3h5vA1 ARG 172 HD2 0.05 -0.01 0.01 -0.04 3.22 3.24 3h5vA1 ARG 172 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 3h5vA1 SER 173 H 0.04 0.35 -0.36 -0.55 8.46 7.95 3h5vA1 SER 173 HA 0.03 0.07 0.42 -0.75 4.49 4.25 3h5vA1 SER 173 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 3h5vA1 SER 173 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 3h5vA1 LEU 174 H -0.05 0.40 -0.19 -0.55 8.37 7.97 3h5vA1 LEU 174 HA -0.10 0.01 0.50 -0.75 4.35 4.01 3h5vA1 LEU 174 HB2 -0.22 -0.05 0.08 -0.04 1.64 1.41 3h5vA1 LEU 174 HB3 -0.23 0.15 0.23 -0.04 1.64 1.75 3h5vA1 LEU 174 HG -0.57 0.06 -0.52 -0.04 1.64 0.58 3h5vA1 LEU 174 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 3h5vA1 LEU 174 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.39 3h5vA1 PHE 175 H 0.01 0.62 -0.06 -0.55 8.34 8.35 3h5vA1 PHE 175 HA 0.07 0.01 0.49 -0.75 4.62 4.44 3h5vA1 PHE 175 HB2 0.07 0.07 0.07 -0.04 3.15 3.32 3h5vA1 PHE 175 HB3 0.06 0.04 -0.01 -0.04 3.06 3.12 3h5vA1 PHE 175 HD2 0.10 0.03 -0.09 -0.04 7.28 7.28 3h5vA1 PHE 175 HE2 0.07 -0.02 -0.12 -0.04 7.38 7.27 3h5vA1 PHE 175 HZ 0.03 -0.02 -0.11 -0.04 7.32 7.17 3h5vA1 GLN 176 H 0.13 0.55 -0.18 -0.55 8.47 8.43 3h5vA1 GLN 176 HA 0.09 0.06 0.58 -0.75 4.36 4.35 3h5vA1 GLN 176 HB2 0.05 0.03 0.20 -0.04 2.15 2.39 3h5vA1 GLN 176 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.97 3h5vA1 GLN 176 HG2 0.06 -0.03 0.04 -0.04 2.40 2.43 3h5vA1 GLN 176 HG3 0.09 0.18 0.08 -0.04 2.39 2.69 3h5vA1 GLN 176 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.86 3h5vA1 GLN 176 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 3h5vA1 ASP 177 H 0.03 0.55 -0.18 -0.55 8.40 8.25 3h5vA1 ASP 177 HA 0.02 0.03 0.48 -0.75 4.63 4.42 3h5vA1 ASP 177 HB2 -0.01 0.14 0.20 -0.04 2.71 3.01 3h5vA1 ASP 177 HB3 0.00 -0.07 0.01 -0.04 2.70 2.60 3h5vA1 LEU 178 H 0.05 0.55 -0.05 -0.55 8.37 8.37 3h5vA1 LEU 178 HA 0.05 -0.01 0.44 -0.75 4.35 4.07 3h5vA1 LEU 178 HB2 0.19 0.08 0.13 -0.04 1.64 2.00 3h5vA1 LEU 178 HB3 0.15 0.01 0.01 -0.04 1.64 1.77 3h5vA1 LEU 178 HG -0.02 0.18 -0.02 -0.04 1.64 1.73 3h5vA1 LEU 178 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 3h5vA1 LEU 178 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 3h5vA1 GLU 179 H 0.10 0.38 -0.49 -0.55 8.60 8.04 3h5vA1 GLU 179 HA 0.08 0.02 0.38 -0.75 4.29 4.01 3h5vA1 GLU 179 HB2 0.12 0.23 0.16 -0.04 2.09 2.56 3h5vA1 GLU 179 HB3 0.07 0.05 0.08 -0.04 1.99 2.14 3h5vA1 GLU 179 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 3h5vA1 GLU 179 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 3h5vA1 LEU 180 H 0.04 0.33 -0.44 -0.55 8.37 7.76 3h5vA1 LEU 180 HA 0.02 0.01 0.32 -0.75 4.35 3.95 3h5vA1 LEU 180 HB2 0.02 0.20 0.14 -0.04 1.64 1.95 3h5vA1 LEU 180 HB3 0.01 -0.06 0.01 -0.04 1.64 1.57 3h5vA1 LEU 180 HG 0.02 0.18 0.16 -0.04 1.64 1.97 3h5vA1 LEU 180 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 3h5vA1 LEU 180 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 3h5vA1 LYS 181 H 0.01 0.20 -0.36 -0.55 8.42 7.72 3h5vA1 LYS 181 HA -0.01 0.22 0.89 -0.75 4.32 4.67 3h5vA1 LYS 181 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 3h5vA1 LYS 181 HB3 -0.02 0.01 0.13 -0.04 1.79 1.86 3h5vA1 LYS 181 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 3h5vA1 LYS 181 HG3 -0.00 -0.06 -0.23 -0.04 1.46 1.13 3h5vA1 LYS 181 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3h5vA1 LYS 181 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 3h5vA1 LYS 181 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 3h5vA1 LYS 181 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3h5vA1 LYS 182 H 0.01 0.57 -0.37 -0.55 8.42 8.08 3h5vA1 LYS 182 HA 0.01 0.02 0.32 -0.75 4.32 3.92 3h5vA1 LYS 182 HB2 -0.04 0.09 -0.11 -0.04 1.87 1.77 3h5vA1 LYS 182 HB3 -0.05 -0.03 0.15 -0.04 1.79 1.82 3h5vA1 LYS 182 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 3h5vA1 LYS 182 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.31 3h5vA1 LYS 182 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 3h5vA1 LYS 182 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 3h5vA1 LYS 182 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3h5vA1 LYS 182 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3h5vA1 GLU 183 H 0.01 0.41 -0.11 -0.55 8.60 8.36 3h5vA1 GLU 183 HA -0.08 0.01 0.45 -0.75 4.29 3.92 3h5vA1 GLU 183 HB2 0.02 0.18 0.15 -0.04 2.09 2.40 3h5vA1 GLU 183 HB3 0.06 -0.07 -0.01 -0.04 1.99 1.93 3h5vA1 GLU 183 HG2 0.02 -0.10 -0.04 -0.04 2.34 2.18 3h5vA1 GLU 183 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 3h5vA1 ARG 184 H -0.21 -0.03 0.31 -0.55 8.46 7.99 3h5vA1 ARG 184 HA -0.28 0.17 0.94 -0.75 4.34 4.42 3h5vA1 ARG 184 HB2 -0.32 -0.05 0.14 -0.04 1.90 1.63 3h5vA1 ARG 184 HB3 -0.52 0.30 0.29 -0.04 1.80 1.82 3h5vA1 ARG 184 HG2 -0.24 0.31 -0.25 -0.04 1.67 1.45 3h5vA1 ARG 184 HG3 -0.32 -0.04 0.01 -0.04 1.67 1.28 3h5vA1 ARG 184 HD2 -1.34 0.00 -0.09 -0.04 3.22 1.75 3h5vA1 ARG 184 HD3 -0.64 0.11 -0.14 -0.04 3.22 2.50 3h5vA1 ARG 185 H -0.35 -0.01 0.28 -0.55 8.46 7.83 3h5vA1 ARG 185 HA -0.53 0.33 1.14 -0.75 4.34 4.53 3h5vA1 ARG 185 HB2 -1.05 0.08 0.33 -0.04 1.90 1.23 3h5vA1 ARG 185 HB3 -3.10 -0.03 0.08 -0.04 1.80 -1.30 3h5vA1 ARG 185 HG2 -0.83 0.03 0.03 -0.04 1.67 0.86 3h5vA1 ARG 185 HG3 -0.59 -0.05 -0.15 -0.04 1.67 0.84 3h5vA1 ARG 185 HD2 -0.71 0.04 0.11 -0.04 3.22 2.62 3h5vA1 ARG 185 HD3 -2.32 -0.05 0.04 -0.04 3.22 0.84 3h5vA1 VAL 186 H -0.12 0.73 0.39 -0.55 8.24 8.69 3h5vA1 VAL 186 HA 0.14 0.14 1.13 -0.75 4.13 4.79 3h5vA1 VAL 186 HB -0.10 0.04 -0.01 -0.04 2.12 2.02 3h5vA1 VAL 186 HG13 0.33 -0.04 -0.25 -0.04 0.97 0.98 3h5vA1 VAL 186 HG23 0.08 -0.01 -0.39 -0.04 0.95 0.59 3h5vA1 ILE 187 H 0.33 0.80 0.42 -0.55 8.25 9.25 3h5vA1 ILE 187 HA 0.28 0.23 1.17 -0.75 4.18 5.11 3h5vA1 ILE 187 HB 0.44 -0.07 0.21 -0.04 1.89 2.42 3h5vA1 ILE 187 HG12 0.16 0.02 -0.05 -0.04 1.49 1.57 3h5vA1 ILE 187 HG13 0.38 0.04 -0.11 -0.04 1.21 1.47 3h5vA1 ILE 187 HG23 0.26 -0.02 -0.20 -0.04 0.93 0.94 3h5vA1 ILE 187 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3h5vA1 LEU 188 H 0.21 0.73 0.34 -0.55 8.37 9.11 3h5vA1 LEU 188 HA 0.08 0.21 0.92 -0.75 4.35 4.81 3h5vA1 LEU 188 HB2 0.19 0.11 0.17 -0.04 1.64 2.06 3h5vA1 LEU 188 HB3 0.12 -0.14 0.06 -0.04 1.64 1.63 3h5vA1 LEU 188 HG 0.09 -0.07 -0.05 -0.04 1.64 1.56 3h5vA1 LEU 188 HD13 0.19 0.02 -0.23 -0.04 0.93 0.87 3h5vA1 LEU 188 HD23 0.11 0.02 -0.12 -0.04 0.89 0.87 3h5vA1 ASP 189 H -0.04 0.88 0.21 -0.55 8.40 8.89 3h5vA1 ASP 189 HA 0.10 0.21 0.98 -0.75 4.63 5.16 3h5vA1 ASP 189 HB2 0.15 0.02 -0.08 -0.04 2.71 2.76 3h5vA1 ASP 189 HB3 -0.14 -0.01 0.13 -0.04 2.70 2.64 3h5vA1 CYS 190 H 0.08 0.31 -0.03 -0.55 8.50 8.31 3h5vA1 CYS 190 HA 0.05 -0.01 0.88 -0.75 4.58 4.75 3h5vA1 CYS 190 HB2 0.05 0.03 -0.21 -0.04 2.97 2.79 3h5vA1 CYS 190 HB3 0.03 -0.06 -0.03 -0.04 2.97 2.88 3h5vA1 GLU 191 H 0.05 0.07 0.14 -0.55 8.60 8.31 3h5vA1 GLU 191 HA 0.09 0.13 0.59 -0.75 4.29 4.34 3h5vA1 GLU 191 HB2 0.05 -0.00 0.19 -0.04 2.09 2.28 3h5vA1 GLU 191 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 3h5vA1 GLU 191 HG2 0.05 0.08 0.06 -0.04 2.34 2.49 3h5vA1 GLU 191 HG3 0.06 -0.08 0.08 -0.04 2.34 2.37 3h5vA1 ARG 192 H 0.09 0.17 0.17 -0.55 8.46 8.34 3h5vA1 ARG 192 HA 0.08 0.11 0.15 -0.75 4.34 3.94 3h5vA1 ARG 192 HB2 0.08 0.07 0.04 -0.04 1.90 2.06 3h5vA1 ARG 192 HB3 0.11 0.02 0.14 -0.04 1.80 2.03 3h5vA1 ARG 192 HG2 0.07 -0.05 0.12 -0.04 1.67 1.77 3h5vA1 ARG 192 HG3 0.06 0.01 -0.01 -0.04 1.67 1.68 3h5vA1 ARG 192 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 3h5vA1 ARG 192 HD3 0.06 0.04 0.01 -0.04 3.22 3.29 3h5vA1 ASP 193 H 0.05 0.09 -0.10 -0.55 8.40 7.89 3h5vA1 ASP 193 HA 0.03 0.13 0.60 -0.75 4.63 4.64 3h5vA1 ASP 193 HB2 0.03 -0.03 0.01 -0.04 2.71 2.68 3h5vA1 ASP 193 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 3h5vA1 LYS 194 H 0.05 0.29 -0.34 -0.55 8.42 7.86 3h5vA1 LYS 194 HA 0.05 0.11 0.44 -0.75 4.32 4.17 3h5vA1 LYS 194 HB2 0.04 -0.13 0.09 -0.04 1.87 1.82 3h5vA1 LYS 194 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.76 3h5vA1 LYS 194 HG2 0.01 -0.10 -0.12 -0.04 1.46 1.21 3h5vA1 LYS 194 HG3 0.05 0.05 -0.13 -0.04 1.46 1.39 3h5vA1 LYS 194 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 3h5vA1 LYS 194 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 3h5vA1 LYS 194 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 3h5vA1 LYS 194 HE3 0.11 -0.00 -0.01 -0.04 2.99 3.05 3h5vA1 VAL 195 H 0.05 0.33 -0.21 -0.55 8.24 7.86 3h5vA1 VAL 195 HA 0.04 0.06 0.37 -0.75 4.13 3.84 3h5vA1 VAL 195 HB 0.05 0.11 0.08 -0.04 2.12 2.33 3h5vA1 VAL 195 HG13 0.04 0.02 -0.15 -0.04 0.97 0.83 3h5vA1 VAL 195 HG23 0.08 0.00 -0.13 -0.04 0.95 0.86 3h5vA1 ASN 196 H 0.02 0.38 -0.19 -0.55 8.53 8.19 3h5vA1 ASN 196 HA -0.02 0.05 0.36 -0.75 4.76 4.39 3h5vA1 ASN 196 HB2 0.01 0.03 0.18 -0.04 2.88 3.06 3h5vA1 ASN 196 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 3h5vA1 ASN 196 HD21 -0.00 -0.10 0.06 -0.04 7.03 6.96 3h5vA1 ASN 196 HD22 -0.00 0.05 0.03 -0.04 7.74 7.78 3h5vA1 ASP 197 H 0.01 0.47 -0.19 -0.55 8.40 8.14 3h5vA1 ASP 197 HA -0.04 0.05 0.53 -0.75 4.63 4.41 3h5vA1 ASP 197 HB2 0.04 0.06 0.21 -0.04 2.71 2.98 3h5vA1 ASP 197 HB3 0.05 0.00 -0.07 -0.04 2.70 2.64 3h5vA1 ILE 198 H -0.01 0.40 -0.33 -0.55 8.25 7.76 3h5vA1 ILE 198 HA -0.16 0.05 0.40 -0.75 4.18 3.71 3h5vA1 ILE 198 HB 0.02 0.06 0.12 -0.04 1.89 2.05 3h5vA1 ILE 198 HG12 0.23 -0.02 -0.05 -0.04 1.49 1.60 3h5vA1 ILE 198 HG13 0.11 0.15 0.01 -0.04 1.21 1.43 3h5vA1 ILE 198 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.85 3h5vA1 ILE 198 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.72 3h5vA1 VAL 199 H -0.06 0.73 0.04 -0.55 8.24 8.40 3h5vA1 VAL 199 HA -0.17 0.05 0.46 -0.75 4.13 3.71 3h5vA1 VAL 199 HB -0.07 0.01 0.13 -0.04 2.12 2.15 3h5vA1 VAL 199 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 3h5vA1 VAL 199 HG23 -0.10 0.03 -0.04 -0.04 0.95 0.80 3h5vA1 ASP 200 H -0.09 0.61 -0.10 -0.55 8.40 8.27 3h5vA1 ASP 200 HA -0.12 0.01 0.39 -0.75 4.63 4.16 3h5vA1 ASP 200 HB2 -0.10 0.11 0.12 -0.04 2.71 2.79 3h5vA1 ASP 200 HB3 -0.09 -0.02 0.01 -0.04 2.70 2.56 3h5vA1 GLN 201 H -0.18 0.36 -0.40 -0.55 8.47 7.70 3h5vA1 GLN 201 HA -0.16 -0.00 0.32 -0.75 4.36 3.76 3h5vA1 GLN 201 HB2 -0.53 0.19 0.20 -0.04 2.15 1.98 3h5vA1 GLN 201 HB3 -0.13 0.07 0.07 -0.04 2.02 1.99 3h5vA1 GLN 201 HG2 -1.00 -0.09 -0.00 -0.04 2.40 1.27 3h5vA1 GLN 201 HG3 0.03 0.00 -0.02 -0.04 2.39 2.36 3h5vA1 GLN 201 HE21 0.02 -0.00 0.04 -0.04 6.97 6.98 3h5vA1 GLN 201 HE22 0.07 -0.01 0.01 -0.04 7.69 7.72 3h5vA1 VAL 202 H -0.10 0.63 -0.11 -0.55 8.24 8.11 3h5vA1 VAL 202 HA -0.29 0.02 0.39 -0.75 4.13 3.49 3h5vA1 VAL 202 HB -0.19 0.10 0.14 -0.04 2.12 2.12 3h5vA1 VAL 202 HG13 -0.15 -0.01 -0.45 -0.04 0.97 0.31 3h5vA1 VAL 202 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 3h5vA1 ILE 203 H -0.21 0.68 -0.05 -0.55 8.25 8.11 3h5vA1 ILE 203 HA -0.76 -0.06 0.36 -0.75 4.18 2.95 3h5vA1 ILE 203 HB -0.23 0.09 0.15 -0.04 1.89 1.86 3h5vA1 ILE 203 HG12 -0.42 -0.00 0.05 -0.04 1.49 1.08 3h5vA1 ILE 203 HG13 -0.23 0.03 0.03 -0.04 1.21 0.99 3h5vA1 ILE 203 HG23 -0.35 -0.01 -0.09 -0.04 0.93 0.44 3h5vA1 ILE 203 HD13 -0.12 -0.04 -0.18 -0.04 0.88 0.49 3h5vA1 THR 204 H -0.18 0.53 -0.34 -0.55 8.28 7.74 3h5vA1 THR 204 HA -0.12 0.00 0.25 -0.75 4.39 3.77 3h5vA1 THR 204 HB -0.11 0.11 0.13 -0.04 4.32 4.42 3h5vA1 THR 204 HG23 -0.06 -0.03 -0.07 -0.04 1.22 1.03 3h5vA1 ILE 205 H -0.19 0.38 -0.15 -0.55 8.25 7.74 3h5vA1 ILE 205 HA -0.08 0.14 0.73 -0.75 4.18 4.21 3h5vA1 ILE 205 HB -0.16 -0.02 0.15 -0.04 1.89 1.82 3h5vA1 ILE 205 HG12 -0.39 0.19 0.13 -0.04 1.49 1.38 3h5vA1 ILE 205 HG13 -0.37 -0.02 -0.21 -0.04 1.21 0.57 3h5vA1 ILE 205 HG23 -0.10 -0.00 -0.02 -0.04 0.93 0.76 3h5vA1 ILE 205 HD13 -1.03 -0.03 -0.05 -0.04 0.88 -0.28 3h5vA1 GLY 206 H -0.08 0.39 -0.48 -0.55 8.43 7.71 3h5vA1 GLY 206 HA2 0.20 0.02 0.31 -0.51 4.01 4.04 3h5vA1 GLY 206 HA3 0.02 0.07 0.41 -0.51 4.01 4.00 3h5vA1 LYS 207 H -0.14 0.55 -0.09 -0.55 8.42 8.19 3h5vA1 LYS 207 HA -0.57 0.26 0.82 -0.75 4.32 4.08 3h5vA1 LYS 207 HB2 -0.40 -0.07 0.04 -0.04 1.87 1.40 3h5vA1 LYS 207 HB3 -0.89 0.01 0.13 -0.04 1.79 0.99 3h5vA1 LYS 207 HG2 -0.27 0.08 -0.12 -0.04 1.46 1.11 3h5vA1 LYS 207 HG3 -0.32 0.06 -0.29 -0.04 1.46 0.86 3h5vA1 LYS 207 HD2 -0.88 -0.09 -0.06 -0.04 1.69 0.62 3h5vA1 LYS 207 HD3 -0.11 0.02 -0.04 -0.04 1.68 1.51 3h5vA1 LYS 207 HE2 -0.19 0.05 -0.06 -0.04 2.99 2.74 3h5vA1 LYS 207 HE3 -0.10 -0.08 -0.05 -0.04 2.99 2.72 3h5vA1 HIS 208 H 0.33 0.13 -0.49 -0.55 8.41 7.84 3h5vA1 HIS 208 HA 0.06 0.18 0.67 -0.75 4.63 4.78 3h5vA1 HIS 208 HB2 -0.03 -0.03 0.12 -0.04 3.26 3.29 3h5vA1 HIS 208 HB3 -0.10 -0.06 -0.15 -0.04 3.20 2.86 3h5vA1 HIS 208 HD2 0.01 -0.10 0.04 -0.04 6.97 6.87 3h5vA1 HIS 208 HE1 -0.04 0.06 0.04 -0.04 7.75 7.76 3h5vA1 VAL 209 H -0.12 0.15 -0.37 -0.55 8.24 7.35 3h5vA1 VAL 209 HA -0.20 0.30 0.36 -0.75 4.13 3.84 3h5vA1 VAL 209 HB -0.04 -0.06 0.15 -0.04 2.12 2.13 3h5vA1 VAL 209 HG13 -0.20 -0.01 0.01 -0.04 0.97 0.73 3h5vA1 VAL 209 HG23 0.11 0.07 -0.13 -0.04 0.95 0.96 3h5vA1 LYS 210 H -0.01 0.17 0.09 -0.55 8.42 8.11 3h5vA1 LYS 210 HA 0.03 0.22 0.21 -0.75 4.32 4.03 3h5vA1 LYS 210 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 3h5vA1 LYS 210 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 3h5vA1 LYS 210 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.37 3h5vA1 LYS 210 HG3 -0.00 0.08 0.08 -0.04 1.46 1.58 3h5vA1 LYS 210 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3h5vA1 LYS 210 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 3h5vA1 LYS 210 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 3h5vA1 LYS 210 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 3h5vA1 GLY 211 H 0.01 0.17 0.17 -0.55 8.43 8.24 3h5vA1 GLY 211 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.74 3h5vA1 GLY 211 HA3 -0.09 0.19 0.81 -0.51 4.01 4.40 3h5vA1 TYR 212 H 0.19 0.35 -0.11 -0.55 8.29 8.16 3h5vA1 TYR 212 HA -0.12 0.36 1.06 -0.75 4.56 5.11 3h5vA1 TYR 212 HB2 0.08 0.04 0.01 -0.04 3.06 3.14 3h5vA1 TYR 212 HB3 -0.22 -0.08 0.09 -0.04 2.98 2.73 3h5vA1 TYR 212 HD2 -0.06 0.01 -0.14 -0.04 7.15 6.92 3h5vA1 TYR 212 HE2 0.01 0.02 -0.03 -0.04 6.85 6.82 3h5vA1 HIS 213 H -0.14 0.61 0.34 -0.55 8.41 8.68 3h5vA1 HIS 213 HA 0.05 0.27 0.82 -0.75 4.63 5.02 3h5vA1 HIS 213 HB2 -0.01 0.05 -0.14 -0.04 3.26 3.12 3h5vA1 HIS 213 HB3 0.02 -0.04 0.12 -0.04 3.20 3.26 3h5vA1 HIS 213 HD2 0.12 0.13 -0.40 -0.04 6.97 6.77 3h5vA1 HIS 213 HE1 -1.65 0.02 -0.09 -0.04 7.75 5.99 3h5vA1 TYR 214 H 0.45 0.77 0.32 -0.55 8.29 9.28 3h5vA1 TYR 214 HA 0.30 0.33 1.14 -0.75 4.56 5.57 3h5vA1 TYR 214 HB2 0.19 -0.02 0.15 -0.04 3.06 3.34 3h5vA1 TYR 214 HB3 0.19 -0.08 -0.04 -0.04 2.98 3.01 3h5vA1 TYR 214 HD2 0.16 0.04 -0.08 -0.04 7.15 7.23 3h5vA1 TYR 214 HE2 0.13 0.04 -0.06 -0.04 6.85 6.92 3h5vA1 ILE 215 H 0.34 0.64 0.39 -0.55 8.25 9.07 3h5vA1 ILE 215 HA 0.14 0.25 1.00 -0.75 4.18 4.82 3h5vA1 ILE 215 HB 0.08 -0.04 0.12 -0.04 1.89 2.01 3h5vA1 ILE 215 HG12 -0.15 0.01 -0.12 -0.04 1.49 1.18 3h5vA1 ILE 215 HG13 -0.20 0.01 -0.32 -0.04 1.21 0.66 3h5vA1 ILE 215 HG23 0.07 -0.03 -0.31 -0.04 0.93 0.62 3h5vA1 ILE 215 HD13 -0.93 0.01 -0.17 -0.04 0.88 -0.25 3h5vA1 ILE 216 H 0.21 0.77 0.33 -0.55 8.25 9.01 3h5vA1 ILE 216 HA 0.21 0.09 0.83 -0.75 4.18 4.56 3h5vA1 ILE 216 HB 0.39 -0.07 0.26 -0.04 1.89 2.43 3h5vA1 ILE 216 HG12 0.40 0.20 0.07 -0.04 1.49 2.13 3h5vA1 ILE 216 HG13 0.21 -0.01 -0.01 -0.04 1.21 1.36 3h5vA1 ILE 216 HG23 0.18 -0.03 -0.07 -0.04 0.93 0.97 3h5vA1 ILE 216 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.86 3h5vA1 ALA 217 H 0.20 0.72 0.26 -0.55 8.40 9.03 3h5vA1 ALA 217 HA 0.35 0.14 0.57 -0.75 4.34 4.64 3h5vA1 ALA 217 HB3 0.15 -0.01 0.05 -0.04 1.41 1.56 3h5vA1 ASN 218 H 0.28 0.50 -0.04 -0.55 8.53 8.73 3h5vA1 ASN 218 HA 0.01 0.14 0.31 -0.75 4.76 4.47 3h5vA1 ASN 218 HB2 0.14 -0.11 0.16 -0.04 2.88 3.02 3h5vA1 ASN 218 HB3 0.14 0.14 -0.01 -0.04 2.79 3.01 3h5vA1 ASN 218 HD21 0.17 0.08 -0.13 -0.04 7.03 7.10 3h5vA1 ASN 218 HD22 0.16 0.04 -0.12 -0.04 7.74 7.78 3h5vA1 LEU 219 H -0.42 0.15 0.09 -0.55 8.37 7.65 3h5vA1 LEU 219 HA -0.09 0.20 0.38 -0.75 4.35 4.09 3h5vA1 LEU 219 HB2 -1.29 -0.03 0.08 -0.04 1.64 0.35 3h5vA1 LEU 219 HB3 -0.37 -0.04 0.17 -0.04 1.64 1.36 3h5vA1 LEU 219 HG -0.28 -0.09 -0.10 -0.04 1.64 1.13 3h5vA1 LEU 219 HD13 -0.19 0.08 -0.02 -0.04 0.93 0.76 3h5vA1 LEU 219 HD23 -0.17 0.03 -0.15 -0.04 0.89 0.55 3h5vA1 GLY 220 H 0.03 0.07 -0.40 -0.55 8.43 7.59 3h5vA1 GLY 220 HA2 0.19 0.20 1.02 -0.51 4.01 4.90 3h5vA1 GLY 220 HA3 0.36 -0.10 0.42 -0.51 4.01 4.18 3h5vA1 PHE 221 H 0.28 0.81 0.11 -0.55 8.34 8.99 3h5vA1 PHE 221 HA 0.08 0.03 0.40 -0.75 4.62 4.37 3h5vA1 PHE 221 HB2 0.04 0.07 0.01 -0.04 3.15 3.23 3h5vA1 PHE 221 HB3 0.06 -0.02 -0.08 -0.04 3.06 2.98 3h5vA1 PHE 221 HD2 0.03 -0.02 -0.13 -0.04 7.28 7.12 3h5vA1 PHE 221 HE2 0.02 0.06 -0.36 -0.04 7.38 7.07 3h5vA1 PHE 221 HZ 0.01 0.08 -0.35 -0.04 7.32 7.02 3h5vA1 THR 222 H 0.22 0.08 -0.22 -0.55 8.28 7.81 3h5vA1 THR 222 HA -0.11 0.23 0.60 -0.75 4.39 4.35 3h5vA1 THR 222 HB 0.03 0.07 0.13 -0.04 4.32 4.51 3h5vA1 THR 222 HG23 0.17 0.01 -0.09 -0.04 1.22 1.26 3h5vA1 ASP 223 H 0.13 0.41 -0.45 -0.55 8.40 7.95 3h5vA1 ASP 223 HA 0.13 0.08 0.41 -0.75 4.63 4.50 3h5vA1 ASP 223 HB2 0.18 0.17 0.12 -0.04 2.71 3.14 3h5vA1 ASP 223 HB3 0.14 -0.07 0.04 -0.04 2.70 2.77 3h5vA1 GLY 224 H 0.02 0.17 -0.27 -0.55 8.43 7.81 3h5vA1 GLY 224 HA2 0.03 0.22 0.80 -0.51 4.01 4.55 3h5vA1 GLY 224 HA3 0.02 -0.07 0.29 -0.51 4.01 3.74 3h5vA1 ASP 225 H -0.01 0.12 0.07 -0.55 8.40 8.03 3h5vA1 ASP 225 HA -0.03 0.14 0.29 -0.75 4.63 4.28 3h5vA1 ASP 225 HB2 -0.00 0.05 0.04 -0.04 2.71 2.75 3h5vA1 ASP 225 HB3 -0.01 0.01 0.18 -0.04 2.70 2.83 3h5vA1 LEU 226 H -0.08 0.28 0.27 -0.55 8.37 8.30 3h5vA1 LEU 226 HA -0.12 0.14 0.56 -0.75 4.35 4.18 3h5vA1 LEU 226 HB2 -0.15 0.04 0.08 -0.04 1.64 1.57 3h5vA1 LEU 226 HB3 -0.18 0.04 -0.02 -0.04 1.64 1.43 3h5vA1 LEU 226 HG -0.30 0.05 -0.09 -0.04 1.64 1.26 3h5vA1 LEU 226 HD13 -0.67 0.01 -0.15 -0.04 0.93 0.08 3h5vA1 LEU 226 HD23 -0.53 0.01 -0.11 -0.04 0.89 0.22 3h5vA1 LEU 227 H -0.02 0.07 -0.01 -0.55 8.37 7.86 3h5vA1 LEU 227 HA -0.00 0.12 0.27 -0.75 4.35 3.98 3h5vA1 LEU 227 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 3h5vA1 LEU 227 HB3 0.15 0.08 -0.01 -0.04 1.64 1.81 3h5vA1 LEU 227 HG 0.03 -0.06 0.07 -0.04 1.64 1.63 3h5vA1 LEU 227 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 3h5vA1 LEU 227 HD23 0.14 0.03 0.01 -0.04 0.89 1.03 3h5vA1 LYS 228 H 0.00 0.07 -0.51 -0.55 8.42 7.43 3h5vA1 LYS 228 HA 0.08 0.13 0.34 -0.75 4.32 4.11 3h5vA1 LYS 228 HB2 -0.02 0.04 0.06 -0.04 1.87 1.91 3h5vA1 LYS 228 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3h5vA1 LYS 228 HG2 -0.03 0.07 -0.08 -0.04 1.46 1.38 3h5vA1 LYS 228 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.20 3h5vA1 LYS 228 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.55 3h5vA1 LYS 228 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 3h5vA1 LYS 228 HE2 -0.03 0.03 0.05 -0.04 2.99 3.00 3h5vA1 LYS 228 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3h5vA1 ILE 229 H -0.02 0.50 -0.25 -0.55 8.25 7.93 3h5vA1 ILE 229 HA 0.08 0.22 0.99 -0.75 4.18 4.71 3h5vA1 ILE 229 HB 0.01 0.05 0.12 -0.04 1.89 2.03 3h5vA1 ILE 229 HG12 -0.07 -0.06 -0.04 -0.04 1.49 1.29 3h5vA1 ILE 229 HG13 -0.05 -0.12 -0.04 -0.04 1.21 0.96 3h5vA1 ILE 229 HG23 -0.03 -0.00 -0.01 -0.04 0.93 0.84 3h5vA1 ILE 229 HD13 -0.06 0.07 -0.06 -0.04 0.88 0.78 3h5vA1 GLN 230 H -0.05 0.40 -0.20 -0.55 8.47 8.08 3h5vA1 GLN 230 HA -0.21 0.09 0.32 -0.75 4.36 3.81 3h5vA1 GLN 230 HB2 -0.25 -0.07 -0.07 -0.04 2.15 1.72 3h5vA1 GLN 230 HB3 -0.85 0.10 0.08 -0.04 2.02 1.31 3h5vA1 GLN 230 HG2 -1.03 0.05 -0.05 -0.04 2.40 1.33 3h5vA1 GLN 230 HG3 -0.34 0.04 -0.07 -0.04 2.39 1.98 3h5vA1 GLN 230 HE21 -0.02 -0.07 -0.14 -0.04 6.97 6.69 3h5vA1 GLN 230 HE22 -0.19 0.46 -0.05 -0.04 7.69 7.86 3h5vA1 PHE 231 H 0.10 0.05 -0.29 -0.55 8.34 7.65 3h5vA1 PHE 231 HA 0.02 0.26 0.89 -0.75 4.62 5.03 3h5vA1 PHE 231 HB2 0.03 0.01 -0.04 -0.04 3.15 3.11 3h5vA1 PHE 231 HB3 0.02 0.02 0.08 -0.04 3.06 3.14 3h5vA1 PHE 231 HD2 0.02 0.03 -0.01 -0.04 7.28 7.27 3h5vA1 PHE 231 HE2 0.01 0.01 0.03 -0.04 7.38 7.38 3h5vA1 PHE 231 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 3h5vA1 GLY 232 H 0.12 0.08 -0.19 -0.55 8.43 7.89 3h5vA1 GLY 232 HA2 -0.04 0.07 0.43 -0.51 4.01 3.96 3h5vA1 GLY 232 HA3 -0.10 0.08 0.24 -0.51 4.01 3.72 3h5vA1 GLY 233 H -0.00 0.13 -0.25 -0.55 8.43 7.76 3h5vA1 GLY 233 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 3h5vA1 GLY 233 HA3 -0.02 0.05 0.84 -0.51 4.01 4.36 3h5vA1 ALA 234 H 0.02 0.43 -0.18 -0.55 8.40 8.13 3h5vA1 ALA 234 HA 0.09 0.08 0.34 -0.75 4.34 4.10 3h5vA1 ALA 234 HB3 0.24 -0.04 -0.18 -0.04 1.41 1.38 3h5vA1 ASN 235 H -0.02 0.52 0.39 -0.55 8.53 8.87 3h5vA1 ASN 235 HA -0.13 0.13 0.83 -0.75 4.76 4.84 3h5vA1 ASN 235 HB2 -0.91 -0.11 0.22 -0.04 2.88 2.03 3h5vA1 ASN 235 HB3 -0.99 -0.03 0.03 -0.04 2.79 1.76 3h5vA1 ASN 235 HD21 -0.04 0.00 0.01 -0.04 7.03 6.96 3h5vA1 ASN 235 HD22 -0.13 -0.04 0.00 -0.04 7.74 7.53 3h5vA1 VAL 236 H -0.02 0.28 0.23 -0.55 8.24 8.18 3h5vA1 VAL 236 HA 0.26 0.30 0.99 -0.75 4.13 4.92 3h5vA1 VAL 236 HB 0.20 -0.09 0.09 -0.04 2.12 2.29 3h5vA1 VAL 236 HG13 0.31 -0.02 -0.04 -0.04 0.97 1.18 3h5vA1 VAL 236 HG23 0.16 0.04 -0.28 -0.04 0.95 0.83 3h5vA1 SER 237 H 0.21 0.73 0.48 -0.55 8.46 9.33 3h5vA1 SER 237 HA -0.28 0.26 1.13 -0.75 4.49 4.85 3h5vA1 SER 237 HB2 0.02 -0.08 0.02 -0.04 3.95 3.87 3h5vA1 SER 237 HB3 -0.09 0.07 0.20 -0.04 3.93 4.07 3h5vA1 GLY 238 H -0.77 0.60 0.41 -0.55 8.43 8.13 3h5vA1 GLY 238 HA2 -0.48 0.19 0.72 -0.51 4.01 3.93 3h5vA1 GLY 238 HA3 -0.56 -0.05 0.34 -0.51 4.01 3.23 3h5vA1 PHE 239 H 0.08 0.22 0.33 -0.55 8.34 8.42 3h5vA1 PHE 239 HA -0.08 0.41 1.02 -0.75 4.62 5.22 3h5vA1 PHE 239 HB2 -0.05 0.19 0.10 -0.04 3.15 3.34 3h5vA1 PHE 239 HB3 -0.06 -0.02 -0.01 -0.04 3.06 2.92 3h5vA1 PHE 239 HD2 -0.06 0.08 0.01 -0.04 7.28 7.28 3h5vA1 PHE 239 HE2 -0.11 0.04 -0.25 -0.04 7.38 7.02 3h5vA1 PHE 239 HZ -0.15 0.03 -0.14 -0.04 7.32 7.02 3h5vA1 GLN 240 H 0.14 0.53 0.22 -0.55 8.47 8.81 3h5vA1 GLN 240 HA 0.10 0.13 0.90 -0.75 4.36 4.74 3h5vA1 GLN 240 HB2 0.15 -0.06 -0.31 -0.04 2.15 1.90 3h5vA1 GLN 240 HB3 0.09 0.05 0.04 -0.04 2.02 2.15 3h5vA1 GLN 240 HG2 0.14 0.03 -0.02 -0.04 2.40 2.50 3h5vA1 GLN 240 HG3 0.06 0.08 -0.10 -0.04 2.39 2.39 3h5vA1 GLN 240 HE21 0.30 -0.08 0.04 -0.04 6.97 7.19 3h5vA1 GLN 240 HE22 0.09 0.36 0.16 -0.04 7.69 8.26 3h5vA1 ILE 241 H 0.00 0.40 0.36 -0.55 8.25 8.45 3h5vA1 ILE 241 HA 0.03 0.22 1.09 -0.75 4.18 4.77 3h5vA1 ILE 241 HB -0.05 -0.07 0.16 -0.04 1.89 1.89 3h5vA1 ILE 241 HG12 -0.04 0.02 0.12 -0.04 1.49 1.55 3h5vA1 ILE 241 HG13 -0.01 0.03 0.23 -0.04 1.21 1.42 3h5vA1 ILE 241 HG23 -0.01 0.01 0.05 -0.04 0.93 0.95 3h5vA1 ILE 241 HD13 0.03 0.03 0.17 -0.04 0.88 1.06 3h5vA1 VAL 242 H -0.01 -0.01 0.10 -0.55 8.24 7.77 3h5vA1 VAL 242 HA -0.14 0.37 0.86 -0.75 4.13 4.46 3h5vA1 VAL 242 HB -0.15 -0.09 0.18 -0.04 2.12 2.02 3h5vA1 VAL 242 HG13 -0.56 0.02 -0.14 -0.04 0.97 0.25 3h5vA1 VAL 242 HG23 -0.05 -0.00 -0.09 -0.04 0.95 0.77 3h5vA1 ASP 243 H -0.16 0.32 0.18 -0.55 8.40 8.19 3h5vA1 ASP 243 HA -0.08 0.14 0.74 -0.75 4.63 4.67 3h5vA1 ASP 243 HB2 -0.04 0.12 -0.02 -0.04 2.71 2.73 3h5vA1 ASP 243 HB3 -0.06 -0.01 0.23 -0.04 2.70 2.82 3h5vA1 TYR 244 H -0.04 0.25 0.14 -0.55 8.29 8.10 3h5vA1 TYR 244 HA 0.02 0.07 0.27 -0.75 4.56 4.16 3h5vA1 TYR 244 HB2 0.04 -0.00 0.07 -0.04 3.06 3.13 3h5vA1 TYR 244 HB3 0.04 0.09 0.09 -0.04 2.98 3.16 3h5vA1 TYR 244 HD2 0.05 0.03 0.02 -0.04 7.15 7.21 3h5vA1 TYR 244 HE2 0.05 -0.05 0.01 -0.04 6.85 6.82 3h5vA1 ASP 245 H 0.07 -0.04 -0.46 -0.55 8.40 7.42 3h5vA1 ASP 245 HA 0.07 0.23 0.78 -0.75 4.63 4.95 3h5vA1 ASP 245 HB2 0.03 -0.05 -0.01 -0.04 2.71 2.64 3h5vA1 ASP 245 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3h5vA1 ASP 246 H -0.01 0.42 -0.03 -0.55 8.40 8.23 3h5vA1 ASP 246 HA -0.00 0.08 0.57 -0.75 4.63 4.52 3h5vA1 ASP 246 HB2 -0.04 0.11 0.22 -0.04 2.71 2.96 3h5vA1 ASP 246 HB3 -0.02 -0.15 0.05 -0.04 2.70 2.55 3h5vA1 SER 247 H 0.01 0.18 0.21 -0.55 8.46 8.31 3h5vA1 SER 247 HA 0.03 0.14 0.40 -0.75 4.49 4.30 3h5vA1 SER 247 HB2 0.02 0.06 0.08 -0.04 3.95 4.06 3h5vA1 SER 247 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 3h5vA1 LEU 248 H 0.01 0.08 -0.14 -0.55 8.37 7.77 3h5vA1 LEU 248 HA 0.04 0.12 0.40 -0.75 4.35 4.15 3h5vA1 LEU 248 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 3h5vA1 LEU 248 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.54 3h5vA1 LEU 248 HG 0.07 0.04 -0.06 -0.04 1.64 1.65 3h5vA1 LEU 248 HD13 0.04 0.04 -0.19 -0.04 0.93 0.79 3h5vA1 LEU 248 HD23 0.01 0.01 -0.47 -0.04 0.89 0.40 3h5vA1 VAL 249 H -0.01 0.08 -0.31 -0.55 8.24 7.46 3h5vA1 VAL 249 HA -0.03 0.03 0.45 -0.75 4.13 3.82 3h5vA1 VAL 249 HB -0.04 0.22 0.05 -0.04 2.12 2.31 3h5vA1 VAL 249 HG13 -0.16 -0.03 -0.26 -0.04 0.97 0.48 3h5vA1 VAL 249 HG23 -0.14 -0.08 0.07 -0.04 0.95 0.76 3h5vA1 SER 250 H 0.05 0.66 -0.15 -0.55 8.46 8.47 3h5vA1 SER 250 HA 0.12 0.03 0.41 -0.75 4.49 4.29 3h5vA1 SER 250 HB2 0.06 0.20 -0.01 -0.04 3.95 4.15 3h5vA1 SER 250 HB3 0.05 0.00 0.09 -0.04 3.93 4.04 3h5vA1 LYS 251 H 0.06 0.65 -0.10 -0.55 8.42 8.48 3h5vA1 LYS 251 HA 0.03 0.03 0.49 -0.75 4.32 4.12 3h5vA1 LYS 251 HB2 0.06 0.12 0.15 -0.04 1.87 2.15 3h5vA1 LYS 251 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.72 3h5vA1 LYS 251 HG2 0.03 -0.00 0.04 -0.04 1.46 1.49 3h5vA1 LYS 251 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.41 3h5vA1 LYS 251 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 3h5vA1 LYS 251 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3h5vA1 LYS 251 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 3h5vA1 LYS 251 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h5vA1 PHE 252 H 0.17 0.41 -0.21 -0.55 8.34 8.16 3h5vA1 PHE 252 HA -0.04 0.03 0.42 -0.75 4.62 4.28 3h5vA1 PHE 252 HB2 -0.13 0.03 0.12 -0.04 3.15 3.12 3h5vA1 PHE 252 HB3 -0.13 0.10 0.19 -0.04 3.06 3.18 3h5vA1 PHE 252 HD2 -0.30 0.06 -0.11 -0.04 7.28 6.89 3h5vA1 PHE 252 HE2 -0.85 -0.00 -0.09 -0.04 7.38 6.40 3h5vA1 PHE 252 HZ -0.83 -0.02 -0.05 -0.04 7.32 6.38 3h5vA1 ILE 253 H 0.18 0.61 -0.17 -0.55 8.25 8.33 3h5vA1 ILE 253 HA 0.11 -0.05 0.39 -0.75 4.18 3.88 3h5vA1 ILE 253 HB 0.17 0.13 0.15 -0.04 1.89 2.29 3h5vA1 ILE 253 HG12 0.39 0.03 -0.04 -0.04 1.49 1.83 3h5vA1 ILE 253 HG13 0.26 -0.05 -0.15 -0.04 1.21 1.24 3h5vA1 ILE 253 HG23 0.11 0.02 -0.10 -0.04 0.93 0.92 3h5vA1 ILE 253 HD13 0.35 -0.01 -0.07 -0.04 0.88 1.11 3h5vA1 GLU 254 H 0.03 0.50 -0.15 -0.55 8.60 8.43 3h5vA1 GLU 254 HA -0.02 -0.00 0.47 -0.75 4.29 3.99 3h5vA1 GLU 254 HB2 -0.01 0.21 0.20 -0.04 2.09 2.45 3h5vA1 GLU 254 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 3h5vA1 GLU 254 HG2 0.00 -0.05 0.05 -0.04 2.34 2.29 3h5vA1 GLU 254 HG3 0.02 0.16 0.09 -0.04 2.34 2.57 3h5vA1 ARG 255 H -0.10 0.37 -0.19 -0.55 8.46 7.99 3h5vA1 ARG 255 HA -0.11 0.07 0.63 -0.75 4.34 4.18 3h5vA1 ARG 255 HB2 -0.11 0.00 0.10 -0.04 1.90 1.85 3h5vA1 ARG 255 HB3 -0.25 0.06 0.15 -0.04 1.80 1.71 3h5vA1 ARG 255 HG2 -0.11 -0.01 -0.00 -0.04 1.67 1.51 3h5vA1 ARG 255 HG3 -0.18 -0.03 -0.12 -0.04 1.67 1.31 3h5vA1 ARG 255 HD2 -0.14 -0.05 0.12 -0.04 3.22 3.11 3h5vA1 ARG 255 HD3 -0.09 0.02 0.07 -0.04 3.22 3.18 3h5vA1 TRP 256 H -0.25 0.79 0.15 -0.55 7.97 8.11 3h5vA1 TRP 256 HA -0.37 -0.05 0.37 -0.75 4.62 3.81 3h5vA1 TRP 256 HB2 -1.01 -0.02 0.04 -0.04 3.23 2.20 3h5vA1 TRP 256 HB3 -0.26 0.04 0.10 -0.04 3.23 3.07 3h5vA1 TRP 256 HD1 0.01 0.24 -0.25 -0.04 7.22 7.18 3h5vA1 TRP 256 HE1 0.08 0.06 0.03 -0.04 10.20 10.34 3h5vA1 TRP 256 HE3 -0.28 0.04 -0.02 -0.04 7.59 7.29 3h5vA1 TRP 256 HZ2 0.12 -0.05 -0.14 -0.04 7.44 7.33 3h5vA1 TRP 256 HZ3 0.09 0.03 -0.25 -0.04 7.13 6.95 3h5vA1 TRP 256 HH2 0.15 0.00 -0.09 -0.04 7.19 7.21 3h5vA1 SER 257 H -0.00 0.73 -0.19 -0.55 8.46 8.45 3h5vA1 SER 257 HA -0.19 -0.11 0.27 -0.75 4.49 3.70 3h5vA1 SER 257 HB2 -0.10 -0.17 -0.11 -0.04 3.95 3.52 3h5vA1 SER 257 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 3h5vA1 THR 258 H -0.22 0.41 -0.40 -0.55 8.28 7.53 3h5vA1 THR 258 HA -0.51 0.17 1.05 -0.75 4.39 4.35 3h5vA1 THR 258 HB -0.07 -0.12 0.12 -0.04 4.32 4.21 3h5vA1 THR 258 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.03 3h5vA1 LEU 259 H -0.29 0.42 -0.03 -0.55 8.37 7.92 3h5vA1 LEU 259 HA -0.08 -0.07 0.37 -0.75 4.35 3.81 3h5vA1 LEU 259 HB2 -0.44 0.32 0.14 -0.04 1.64 1.62 3h5vA1 LEU 259 HB3 -0.18 -0.11 -0.05 -0.04 1.64 1.26 3h5vA1 LEU 259 HG -0.31 0.18 -0.03 -0.04 1.64 1.44 3h5vA1 LEU 259 HD13 -0.61 -0.02 -0.01 -0.04 0.93 0.25 3h5vA1 LEU 259 HD23 -0.34 -0.03 -0.01 -0.04 0.89 0.47 3h5vA1 GLU 260 H 0.09 0.09 0.15 -0.55 8.60 8.39 3h5vA1 GLU 260 HA 0.04 0.12 0.62 -0.75 4.29 4.32 3h5vA1 GLU 260 HB2 0.04 0.12 0.17 -0.04 2.09 2.37 3h5vA1 GLU 260 HB3 0.06 -0.04 0.19 -0.04 1.99 2.15 3h5vA1 GLU 260 HG2 -0.03 -0.32 -0.10 -0.04 2.34 1.85 3h5vA1 GLU 260 HG3 -0.02 0.09 0.06 -0.04 2.34 2.43 3h5vA1 GLU 261 H -0.06 0.27 0.17 -0.55 8.60 8.43 3h5vA1 GLU 261 HA -0.03 0.14 0.04 -0.75 4.29 3.68 3h5vA1 GLU 261 HB2 -0.16 0.14 0.12 -0.04 2.09 2.15 3h5vA1 GLU 261 HB3 -0.09 -0.00 -0.05 -0.04 1.99 1.81 3h5vA1 GLU 261 HG2 -0.03 -0.13 -0.00 -0.04 2.34 2.13 3h5vA1 GLU 261 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 3h5vA1 LYS 262 H -0.06 0.08 -0.27 -0.55 8.42 7.61 3h5vA1 LYS 262 HA -0.05 0.07 0.41 -0.75 4.32 4.00 3h5vA1 LYS 262 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.77 3h5vA1 LYS 262 HB3 -0.06 0.07 -0.12 -0.04 1.79 1.64 3h5vA1 LYS 262 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 3h5vA1 LYS 262 HG3 -0.05 -0.03 -0.00 -0.04 1.46 1.34 3h5vA1 LYS 262 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3h5vA1 LYS 262 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 3h5vA1 LYS 262 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 3h5vA1 LYS 262 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3h5vA1 GLU 263 H -0.08 0.12 -0.31 -0.55 8.60 7.79 3h5vA1 GLU 263 HA -0.21 0.11 0.63 -0.75 4.29 4.06 3h5vA1 GLU 263 HB2 -0.13 -0.07 0.04 -0.04 2.09 1.88 3h5vA1 GLU 263 HB3 -0.16 0.06 0.08 -0.04 1.99 1.94 3h5vA1 GLU 263 HG2 -0.22 -0.02 -0.00 -0.04 2.34 2.06 3h5vA1 GLU 263 HG3 -1.11 0.03 -0.11 -0.04 2.34 1.11 3h5vA1 TYR 264 H -0.03 0.52 -0.16 -0.55 8.29 8.07 3h5vA1 TYR 264 HA -0.05 0.20 0.84 -0.75 4.56 4.80 3h5vA1 TYR 264 HB2 -0.22 0.02 -0.10 -0.04 3.06 2.72 3h5vA1 TYR 264 HB3 -0.26 -0.06 -0.00 -0.04 2.98 2.62 3h5vA1 TYR 264 HD2 -0.05 -0.04 -0.02 -0.04 7.15 6.99 3h5vA1 TYR 264 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 3h5vA1 PRO 265 HA -0.00 0.04 0.37 -0.51 4.44 4.34 3h5vA1 PRO 265 HB2 0.05 -0.14 -0.04 -0.04 2.28 2.11 3h5vA1 PRO 265 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 3h5vA1 PRO 265 HG2 0.08 -0.05 0.02 -0.04 2.03 2.04 3h5vA1 PRO 265 HG3 0.02 0.05 0.01 -0.04 2.03 2.06 3h5vA1 PRO 265 HD2 -0.03 0.24 -0.11 -0.04 3.68 3.74 3h5vA1 PRO 265 HD3 -0.05 0.29 -0.38 -0.04 3.65 3.47 3h5vA1 GLY 266 H 0.02 0.16 0.17 -0.55 8.43 8.23 3h5vA1 GLY 266 HA2 0.10 -0.02 0.37 -0.51 4.01 3.95 3h5vA1 GLY 266 HA3 0.17 -0.00 0.65 -0.51 4.01 4.32 3h5vA1 ALA 267 H -0.17 0.55 -0.15 -0.55 8.40 8.09 3h5vA1 ALA 267 HA -0.81 0.16 0.94 -0.75 4.34 3.87 3h5vA1 ALA 267 HB3 -1.57 0.04 0.04 -0.04 1.41 -0.12 3h5vA1 HIS 268 H -0.07 -0.03 -0.25 -0.55 8.41 7.52 3h5vA1 HIS 268 HA -0.27 0.50 1.06 -0.75 4.63 5.17 3h5vA1 HIS 268 HB2 -0.13 -0.16 0.00 -0.04 3.26 2.93 3h5vA1 HIS 268 HB3 -0.08 -0.13 0.23 -0.04 3.20 3.17 3h5vA1 HIS 268 HD2 -0.05 -0.13 0.13 -0.04 6.97 6.89 3h5vA1 HIS 268 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.67 3h5vA1 THR 269 H -0.17 0.33 -0.30 -0.55 8.28 7.60 3h5vA1 THR 269 HA 0.04 0.22 0.97 -0.75 4.39 4.87 3h5vA1 THR 269 HB 0.14 -0.24 0.13 -0.04 4.32 4.32 3h5vA1 THR 269 HG23 0.09 -0.04 -0.21 -0.04 1.22 1.02 3h5vA1 ALA 270 H 0.06 0.10 0.18 -0.55 8.40 8.19 3h5vA1 ALA 270 HA 0.05 0.19 0.42 -0.75 4.34 4.25 3h5vA1 ALA 270 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3h5vA1 THR 271 H 0.14 0.08 -0.10 -0.55 8.28 7.85 3h5vA1 THR 271 HA 0.00 0.20 0.84 -0.75 4.39 4.68 3h5vA1 THR 271 HB 0.12 -0.05 -0.02 -0.04 4.32 4.32 3h5vA1 THR 271 HG23 -0.24 0.02 -0.19 -0.04 1.22 0.76 3h5vA1 ILE 272 H 0.31 0.25 0.10 -0.55 8.25 8.35 3h5vA1 ILE 272 HA 0.15 0.17 0.70 -0.75 4.18 4.46 3h5vA1 ILE 272 HB -0.66 0.16 -0.13 -0.04 1.89 1.22 3h5vA1 ILE 272 HG12 -0.21 -0.01 -0.24 -0.04 1.49 0.98 3h5vA1 ILE 272 HG13 -0.27 -0.04 0.00 -0.04 1.21 0.86 3h5vA1 ILE 272 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3h5vA1 ILE 272 HD13 -0.98 0.02 -0.19 -0.04 0.88 -0.31 3h5vA1 LYS 273 H 0.12 0.17 0.10 -0.55 8.42 8.26 3h5vA1 LYS 273 HA 0.13 0.12 0.52 -0.75 4.32 4.34 3h5vA1 LYS 273 HB2 0.05 -0.06 0.11 -0.04 1.87 1.93 3h5vA1 LYS 273 HB3 -0.02 -0.10 0.11 -0.04 1.79 1.74 3h5vA1 LYS 273 HG2 0.11 0.10 0.08 -0.04 1.46 1.70 3h5vA1 LYS 273 HG3 0.13 0.09 0.09 -0.04 1.46 1.73 3h5vA1 LYS 273 HD2 0.06 -0.06 0.04 -0.04 1.69 1.69 3h5vA1 LYS 273 HD3 0.09 0.12 0.05 -0.04 1.68 1.90 3h5vA1 LYS 273 HE2 0.12 0.05 0.06 -0.04 2.99 3.18 3h5vA1 LYS 273 HE3 0.06 -0.13 0.03 -0.04 2.99 2.90 3h5vA1 TYR 274 H 0.21 0.14 0.21 -0.55 8.29 8.31 3h5vA1 TYR 274 HA 0.00 0.15 0.24 -0.75 4.56 4.20 3h5vA1 TYR 274 HB2 0.02 0.10 0.09 -0.04 3.06 3.24 3h5vA1 TYR 274 HB3 0.05 0.05 0.13 -0.04 2.98 3.17 3h5vA1 TYR 274 HD2 0.07 0.05 -0.10 -0.04 7.15 7.13 3h5vA1 TYR 274 HE2 0.08 0.09 -0.01 -0.04 6.85 6.97 3h5vA1 THR 275 H -0.54 0.02 -0.23 -0.55 8.28 6.98 3h5vA1 THR 275 HA -0.07 0.21 0.45 -0.75 4.39 4.22 3h5vA1 THR 275 HB 0.16 0.07 -0.02 -0.04 4.32 4.48 3h5vA1 THR 275 HG23 -0.39 0.03 0.00 -0.04 1.22 0.81 3h5vA1 SER 276 H 0.01 0.13 -0.32 -0.55 8.46 7.72 3h5vA1 SER 276 HA 0.20 0.09 0.54 -0.75 4.49 4.57 3h5vA1 SER 276 HB2 0.00 0.10 0.03 -0.04 3.95 4.03 3h5vA1 SER 276 HB3 0.07 0.14 -0.09 -0.04 3.93 4.00 3h5vA1 ALA 277 H -0.04 0.46 -0.14 -0.55 8.40 8.14 3h5vA1 ALA 277 HA -0.24 0.08 0.38 -0.75 4.34 3.81 3h5vA1 ALA 277 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.23 3h5vA1 LEU 278 H 0.06 0.48 -0.23 -0.55 8.37 8.13 3h5vA1 LEU 278 HA 0.06 0.04 0.42 -0.75 4.35 4.12 3h5vA1 LEU 278 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 3h5vA1 LEU 278 HB3 0.07 -0.00 -0.03 -0.04 1.64 1.64 3h5vA1 LEU 278 HG 0.15 0.12 0.06 -0.04 1.64 1.92 3h5vA1 LEU 278 HD13 0.16 -0.04 -0.09 -0.04 0.93 0.92 3h5vA1 LEU 278 HD23 0.05 0.01 -0.06 -0.04 0.89 0.84 3h5vA1 THR 279 H 0.15 0.28 -0.38 -0.55 8.28 7.79 3h5vA1 THR 279 HA 0.20 0.05 0.51 -0.75 4.39 4.39 3h5vA1 THR 279 HB 0.29 0.10 0.20 -0.04 4.32 4.86 3h5vA1 THR 279 HG23 0.38 0.05 -0.13 -0.04 1.22 1.48 3h5vA1 TYR 280 H 0.18 0.46 -0.14 -0.55 8.29 8.25 3h5vA1 TYR 280 HA 0.02 0.11 0.45 -0.75 4.56 4.39 3h5vA1 TYR 280 HB2 -0.08 0.01 0.09 -0.04 3.06 3.04 3h5vA1 TYR 280 HB3 -0.18 0.10 0.18 -0.04 2.98 3.05 3h5vA1 TYR 280 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.07 3h5vA1 TYR 280 HE2 0.10 0.01 -0.12 -0.04 6.85 6.80 3h5vA1 ASP 281 H 0.12 0.55 -0.08 -0.55 8.40 8.44 3h5vA1 ASP 281 HA -0.08 0.04 0.47 -0.75 4.63 4.30 3h5vA1 ASP 281 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 3h5vA1 ASP 281 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.69 3h5vA1 ALA 282 H -0.00 0.39 -0.46 -0.55 8.40 7.78 3h5vA1 ALA 282 HA 0.02 0.01 0.36 -0.75 4.34 3.98 3h5vA1 ALA 282 HB3 0.05 0.05 0.04 -0.04 1.41 1.51 3h5vA1 VAL 283 H -0.19 0.39 -0.22 -0.55 8.24 7.67 3h5vA1 VAL 283 HA -0.15 0.01 0.49 -0.75 4.13 3.73 3h5vA1 VAL 283 HB -0.20 0.11 0.12 -0.04 2.12 2.11 3h5vA1 VAL 283 HG13 -0.12 -0.01 -0.31 -0.04 0.97 0.48 3h5vA1 VAL 283 HG23 -0.49 0.06 0.05 -0.04 0.95 0.52 3h5vA1 GLN 284 H -0.50 0.28 -0.24 -0.55 8.47 7.47 3h5vA1 GLN 284 HA -1.04 0.09 0.44 -0.75 4.36 3.10 3h5vA1 GLN 284 HB2 -1.95 -0.01 0.09 -0.04 2.15 0.23 3h5vA1 GLN 284 HB3 -0.52 0.10 0.11 -0.04 2.02 1.67 3h5vA1 GLN 284 HG2 -0.35 -0.00 -0.32 -0.04 2.40 1.69 3h5vA1 GLN 284 HG3 -0.75 0.01 0.03 -0.04 2.39 1.64 3h5vA1 GLN 284 HE21 -0.01 0.45 0.07 -0.04 6.97 7.44 3h5vA1 GLN 284 HE22 -0.20 -0.08 -0.01 -0.04 7.69 7.36 3h5vA1 VAL 285 H -0.17 0.44 -0.14 -0.55 8.24 7.81 3h5vA1 VAL 285 HA -0.05 0.04 0.41 -0.75 4.13 3.77 3h5vA1 VAL 285 HB 0.01 0.02 0.12 -0.04 2.12 2.23 3h5vA1 VAL 285 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 3h5vA1 VAL 285 HG23 0.10 0.04 -0.08 -0.04 0.95 0.97 3h5vA1 MET 286 H -0.03 0.65 -0.07 -0.55 8.47 8.48 3h5vA1 MET 286 HA -0.02 0.01 0.40 -0.75 4.52 4.16 3h5vA1 MET 286 HB2 0.09 0.10 0.09 -0.04 2.15 2.39 3h5vA1 MET 286 HB3 0.28 -0.04 -0.04 -0.04 2.03 2.19 3h5vA1 MET 286 HG2 0.10 -0.04 -0.05 -0.04 2.63 2.60 3h5vA1 MET 286 HG3 0.07 0.15 0.03 -0.04 2.56 2.77 3h5vA1 MET 286 HE3 0.31 -0.00 -0.15 -0.04 2.10 2.21 3h5vA1 THR 287 H -0.01 0.55 -0.25 -0.55 8.28 8.02 3h5vA1 THR 287 HA 0.36 -0.01 0.36 -0.75 4.39 4.34 3h5vA1 THR 287 HB -0.07 0.08 0.16 -0.04 4.32 4.45 3h5vA1 THR 287 HG23 0.16 0.01 -0.07 -0.04 1.22 1.28 3h5vA1 GLU 288 H -0.03 0.55 -0.20 -0.55 8.60 8.38 3h5vA1 GLU 288 HA 0.06 0.01 0.39 -0.75 4.29 3.99 3h5vA1 GLU 288 HB2 -0.05 0.15 0.14 -0.04 2.09 2.29 3h5vA1 GLU 288 HB3 -0.02 -0.03 -0.07 -0.04 1.99 1.83 3h5vA1 GLU 288 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 3h5vA1 GLU 288 HG3 -0.05 -0.05 -0.04 -0.04 2.34 2.17 3h5vA1 ALA 289 H -0.05 0.42 -0.38 -0.55 8.40 7.84 3h5vA1 ALA 289 HA -0.12 0.10 0.27 -0.75 4.34 3.83 3h5vA1 ALA 289 HB3 -0.31 0.02 -0.02 -0.04 1.41 1.07 3h5vA1 PHE 290 H -0.14 0.54 -0.04 -0.55 8.34 8.15 3h5vA1 PHE 290 HA -0.18 0.00 0.37 -0.75 4.62 4.05 3h5vA1 PHE 290 HB2 -0.50 0.12 0.06 -0.04 3.15 2.79 3h5vA1 PHE 290 HB3 -0.67 -0.03 -0.01 -0.04 3.06 2.30 3h5vA1 PHE 290 HD2 -0.14 0.09 -0.04 -0.04 7.28 7.14 3h5vA1 PHE 290 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 3h5vA1 PHE 290 HZ 0.15 0.03 -0.21 -0.04 7.32 7.25 3h5vA1 ARG 291 H 0.14 0.54 -0.28 -0.55 8.46 8.31 3h5vA1 ARG 291 HA 0.23 -0.00 0.46 -0.75 4.34 4.27 3h5vA1 ARG 291 HB2 0.39 0.04 0.08 -0.04 1.90 2.36 3h5vA1 ARG 291 HB3 0.14 0.09 0.12 -0.04 1.80 2.12 3h5vA1 ARG 291 HG2 0.09 -0.00 -0.23 -0.04 1.67 1.48 3h5vA1 ARG 291 HG3 0.17 -0.06 0.03 -0.04 1.67 1.76 3h5vA1 ARG 291 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 3h5vA1 ARG 291 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 3h5vA1 ASN 292 H -0.00 0.53 -0.31 -0.55 8.53 8.21 3h5vA1 ASN 292 HA 0.01 -0.00 0.38 -0.75 4.76 4.40 3h5vA1 ASN 292 HB2 -0.04 0.13 0.22 -0.04 2.88 3.14 3h5vA1 ASN 292 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.69 3h5vA1 ASN 292 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.88 3h5vA1 ASN 292 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.64 3h5vA1 LEU 293 H -0.06 0.57 -0.06 -0.55 8.37 8.27 3h5vA1 LEU 293 HA -0.04 0.01 0.40 -0.75 4.35 3.97 3h5vA1 LEU 293 HB2 -0.05 0.11 0.15 -0.04 1.64 1.80 3h5vA1 LEU 293 HB3 -0.04 0.07 -0.01 -0.04 1.64 1.63 3h5vA1 LEU 293 HG -0.14 0.09 0.03 -0.04 1.64 1.58 3h5vA1 LEU 293 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 3h5vA1 LEU 293 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.76 3h5vA1 ARG 294 H -0.02 0.54 -0.18 -0.55 8.46 8.24 3h5vA1 ARG 294 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 3h5vA1 ARG 294 HB2 0.05 0.13 0.16 -0.04 1.90 2.19 3h5vA1 ARG 294 HB3 0.05 -0.04 0.01 -0.04 1.80 1.77 3h5vA1 ARG 294 HG2 -0.02 -0.07 0.01 -0.04 1.67 1.55 3h5vA1 ARG 294 HG3 -0.07 0.06 0.04 -0.04 1.67 1.66 3h5vA1 ARG 294 HD2 -0.12 -0.04 -0.07 -0.04 3.22 2.94 3h5vA1 ARG 294 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 3h5vA1 LYS 295 H 0.02 0.55 -0.23 -0.55 8.42 8.21 3h5vA1 LYS 295 HA 0.02 -0.01 0.42 -0.75 4.32 3.99 3h5vA1 LYS 295 HB2 0.03 0.07 0.14 -0.04 1.87 2.07 3h5vA1 LYS 295 HB3 0.01 0.15 0.15 -0.04 1.79 2.06 3h5vA1 LYS 295 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3h5vA1 LYS 295 HG3 0.02 -0.06 0.08 -0.04 1.46 1.46 3h5vA1 LYS 295 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3h5vA1 LYS 295 HD3 0.01 -0.07 0.00 -0.04 1.68 1.59 3h5vA1 LYS 295 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 3h5vA1 LYS 295 HE3 0.04 0.10 -0.08 -0.04 2.99 3.00 3h5vA1 GLN 296 H -0.00 0.34 -0.45 -0.55 8.47 7.81 3h5vA1 GLN 296 HA -0.00 0.09 0.75 -0.75 4.36 4.44 3h5vA1 GLN 296 HB2 -0.02 0.05 0.12 -0.04 2.15 2.26 3h5vA1 GLN 296 HB3 -0.02 -0.09 0.11 -0.04 2.02 1.97 3h5vA1 GLN 296 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.28 3h5vA1 GLN 296 HG3 -0.01 0.09 -0.08 -0.04 2.39 2.35 3h5vA1 GLN 296 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 3h5vA1 GLN 296 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 3h5vA1 ARG 297 H -0.00 0.32 -0.43 -0.55 8.46 7.80 3h5vA1 ARG 297 HA 0.00 0.03 0.29 -0.75 4.34 3.91 3h5vA1 ARG 297 HB2 -0.00 0.18 -0.37 -0.04 1.90 1.66 3h5vA1 ARG 297 HB3 -0.00 -0.11 0.23 -0.04 1.80 1.88 3h5vA1 ARG 297 HG2 0.00 -0.09 0.02 -0.04 1.67 1.57 3h5vA1 ARG 297 HG3 0.01 0.16 -0.03 -0.04 1.67 1.76 3h5vA1 ARG 297 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 3h5vA1 ARG 297 HD3 0.00 0.08 -0.14 -0.04 3.22 3.11 3h5vA1 ILE 298 H -0.01 0.61 -0.13 -0.55 8.25 8.17 3h5vA1 ILE 298 HA -0.02 0.11 0.79 -0.75 4.18 4.30 3h5vA1 ILE 298 HB -0.03 -0.00 0.09 -0.04 1.89 1.90 3h5vA1 ILE 298 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.35 3h5vA1 ILE 298 HG13 -0.02 0.16 -0.27 -0.04 1.21 1.04 3h5vA1 ILE 298 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.60 3h5vA1 ILE 298 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 3h5vA1 GLU 299 H -0.01 0.20 0.11 -0.55 8.60 8.35 3h5vA1 GLU 299 HA -0.01 0.03 0.46 -0.75 4.29 4.02 3h5vA1 GLU 299 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 3h5vA1 GLU 299 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 3h5vA1 GLU 299 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 3h5vA1 GLU 299 HG3 0.03 -0.08 -0.15 -0.04 2.34 2.10 3h5vA1 ILE 300 H 0.00 0.09 0.20 -0.55 8.25 7.99 3h5vA1 ILE 300 HA 0.00 0.20 0.89 -0.75 4.18 4.52 3h5vA1 ILE 300 HB 0.08 -0.02 0.10 -0.04 1.89 2.01 3h5vA1 ILE 300 HG12 -0.02 0.05 0.03 -0.04 1.49 1.51 3h5vA1 ILE 300 HG13 -0.06 -0.01 -0.20 -0.04 1.21 0.90 3h5vA1 ILE 300 HG23 -0.04 0.04 -0.24 -0.04 0.93 0.65 3h5vA1 ILE 300 HD13 0.12 0.00 -0.04 -0.04 0.88 0.92 3h5vA1 SER 301 H 0.06 -0.04 0.05 -0.55 8.46 7.98 3h5vA1 SER 301 HA 0.27 0.04 0.41 -0.75 4.49 4.45 3h5vA1 SER 301 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 3h5vA1 SER 301 HB3 0.07 -0.03 0.06 -0.04 3.93 3.99 3h5vA1 ARG 302 H 0.40 0.11 0.21 -0.55 8.46 8.62 3h5vA1 ARG 302 HA 0.21 -0.01 0.57 -0.75 4.34 4.35 3h5vA1 ARG 302 HB2 0.05 -0.02 0.17 -0.04 1.90 2.06 3h5vA1 ARG 302 HB3 -0.00 0.18 -0.05 -0.04 1.80 1.89 3h5vA1 ARG 302 HG2 0.15 -0.09 0.07 -0.04 1.67 1.76 3h5vA1 ARG 302 HG3 -0.05 0.04 0.09 -0.04 1.67 1.70 3h5vA1 ARG 302 HD2 -0.40 0.10 0.09 -0.04 3.22 2.97 3h5vA1 ARG 302 HD3 -0.23 0.09 0.05 -0.04 3.22 3.09 3h5vA1 ARG 303 H 0.09 0.03 0.20 -0.55 8.46 8.23 3h5vA1 ARG 303 HA 0.05 0.16 0.75 -0.75 4.34 4.55 3h5vA1 ARG 303 HB2 0.04 -0.05 0.12 -0.04 1.90 1.97 3h5vA1 ARG 303 HB3 0.04 -0.01 0.07 -0.04 1.80 1.85 3h5vA1 ARG 303 HG2 0.06 0.08 -0.08 -0.04 1.67 1.69 3h5vA1 ARG 303 HG3 0.08 -0.00 0.10 -0.04 1.67 1.81 3h5vA1 ARG 303 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 3h5vA1 ARG 303 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 3h5vA1 GLY 304 H 0.02 0.02 0.08 -0.55 8.43 8.01 3h5vA1 GLY 304 HA2 -0.01 0.21 0.86 -0.51 4.01 4.56 3h5vA1 GLY 304 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 3h5vA1 ASN 305 H -0.04 0.07 0.12 -0.55 8.53 8.13 3h5vA1 ASN 305 HA -0.13 0.17 0.60 -0.75 4.76 4.65 3h5vA1 ASN 305 HB2 -0.06 -0.04 0.08 -0.04 2.88 2.82 3h5vA1 ASN 305 HB3 -0.10 -0.00 0.11 -0.04 2.79 2.75 3h5vA1 ASN 305 HD21 -0.03 0.01 0.03 -0.04 7.03 7.01 3h5vA1 ASN 305 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.68 3h5vA1 ALA 306 H -0.31 0.25 0.16 -0.55 8.40 7.96 3h5vA1 ALA 306 HA -0.38 0.04 0.43 -0.75 4.34 3.67 3h5vA1 ALA 306 HB3 -1.18 0.01 0.10 -0.04 1.41 0.30 3h5vA1 GLY 307 H -0.16 0.02 -0.18 -0.55 8.43 7.55 3h5vA1 GLY 307 HA2 -0.03 -0.04 0.22 -0.51 4.01 3.66 3h5vA1 GLY 307 HA3 0.01 0.14 0.51 -0.51 4.01 4.16 3h5vA1 ASP 308 H 0.06 0.11 0.11 -0.55 8.40 8.14 3h5vA1 ASP 308 HA 0.10 0.07 0.53 -0.75 4.63 4.57 3h5vA1 ASP 308 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3h5vA1 ASP 308 HB3 0.04 -0.01 0.07 -0.04 2.70 2.76 3h5vA1 CYS 309 H 0.13 0.15 0.16 -0.55 8.50 8.39 3h5vA1 CYS 309 HA -0.43 0.19 0.26 -0.75 4.58 3.86 3h5vA1 CYS 309 HB2 0.00 0.04 0.07 -0.04 2.97 3.04 3h5vA1 CYS 309 HB3 0.03 0.03 0.13 -0.04 2.97 3.12 3h5vA1 LEU 310 H 0.03 -0.07 -0.45 -0.55 8.37 7.33 3h5vA1 LEU 310 HA -0.05 0.24 0.69 -0.75 4.35 4.48 3h5vA1 LEU 310 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.54 3h5vA1 LEU 310 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 3h5vA1 LEU 310 HG 0.07 -0.08 -0.10 -0.04 1.64 1.49 3h5vA1 LEU 310 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3h5vA1 LEU 310 HD23 0.12 0.03 -0.17 -0.04 0.89 0.83 3h5vA1 ALA 311 H 0.00 0.55 -0.33 -0.55 8.40 8.07 3h5vA1 ALA 311 HA 0.00 -0.07 0.38 -0.75 4.34 3.89 3h5vA1 ALA 311 HB3 0.02 -0.00 0.02 -0.04 1.41 1.40 3h5vA1 ASN 312 H -0.01 0.18 0.11 -0.55 8.53 8.27 3h5vA1 ASN 312 HA -0.03 0.02 0.67 -0.75 4.76 4.66 3h5vA1 ASN 312 HB2 -0.02 0.11 -0.07 -0.04 2.88 2.86 3h5vA1 ASN 312 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.84 3h5vA1 ASN 312 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.92 3h5vA1 ASN 312 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 3h5vA1 PRO 313 HA -0.03 0.00 0.35 -0.51 4.44 4.25 3h5vA1 PRO 313 HB2 -0.02 0.11 -0.22 -0.04 2.28 2.11 3h5vA1 PRO 313 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 3h5vA1 PRO 313 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 3h5vA1 PRO 313 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 3h5vA1 PRO 313 HD2 -0.01 0.06 0.06 -0.04 3.68 3.75 3h5vA1 PRO 313 HD3 -0.01 0.14 0.56 -0.04 3.65 4.30 3h5vA1 ALA 314 H -0.05 0.06 0.10 -0.55 8.40 7.96 3h5vA1 ALA 314 HA -0.06 0.15 0.52 -0.75 4.34 4.20 3h5vA1 ALA 314 HB3 -0.11 0.01 0.10 -0.04 1.41 1.36 3h5vA1 VAL 315 H -0.01 0.23 0.08 -0.55 8.24 7.98 3h5vA1 VAL 315 HA -0.04 0.23 1.00 -0.75 4.13 4.56 3h5vA1 VAL 315 HB -0.01 -0.04 -0.12 -0.04 2.12 1.91 3h5vA1 VAL 315 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 3h5vA1 VAL 315 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 3h5vA1 PRO 316 HA 0.02 0.08 0.31 -0.51 4.44 4.34 3h5vA1 PRO 316 HB2 -0.58 -0.01 -0.12 -0.04 2.28 1.54 3h5vA1 PRO 316 HB3 -0.76 0.04 -0.19 -0.04 2.02 1.07 3h5vA1 PRO 316 HG2 -0.46 -0.06 0.04 -0.04 2.03 1.51 3h5vA1 PRO 316 HG3 -0.33 0.28 0.08 -0.04 2.03 2.01 3h5vA1 PRO 316 HD2 -0.09 0.01 0.13 -0.04 3.68 3.68 3h5vA1 PRO 316 HD3 -0.10 0.27 0.24 -0.04 3.65 4.02 3h5vA1 TRP 317 H 0.56 0.21 0.20 -0.55 7.97 8.40 3h5vA1 TRP 317 HA 0.00 0.09 0.60 -0.75 4.62 4.56 3h5vA1 TRP 317 HB2 0.02 -0.11 0.15 -0.04 3.23 3.25 3h5vA1 TRP 317 HB3 0.01 0.11 0.16 -0.04 3.23 3.47 3h5vA1 TRP 317 HD1 0.04 -0.01 0.23 -0.04 7.22 7.44 3h5vA1 TRP 317 HE1 0.11 0.42 -0.01 -0.04 10.20 10.68 3h5vA1 TRP 317 HE3 -0.01 -0.04 0.02 -0.04 7.59 7.51 3h5vA1 TRP 317 HZ2 0.13 0.01 0.04 -0.04 7.44 7.58 3h5vA1 TRP 317 HZ3 -0.07 0.06 0.02 -0.04 7.13 7.10 3h5vA1 TRP 317 HH2 0.12 0.00 0.10 -0.04 7.19 7.37 3h5vA1 GLY 318 H 0.11 0.15 0.20 -0.55 8.43 8.34 3h5vA1 GLY 318 HA2 0.01 0.12 0.44 -0.51 4.01 4.07 3h5vA1 GLY 318 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 3h5vA1 GLN 319 H -0.29 0.09 -0.12 -0.55 8.47 7.61 3h5vA1 GLN 319 HA -0.25 0.13 0.62 -0.75 4.36 4.10 3h5vA1 GLN 319 HB2 -0.37 0.00 0.12 -0.04 2.15 1.86 3h5vA1 GLN 319 HB3 -0.20 0.06 0.09 -0.04 2.02 1.93 3h5vA1 GLN 319 HG2 -2.05 -0.04 -0.04 -0.04 2.40 0.24 3h5vA1 GLN 319 HG3 -0.53 0.19 0.02 -0.04 2.39 2.04 3h5vA1 GLN 319 HE21 0.23 -0.09 -0.15 -0.04 6.97 6.92 3h5vA1 GLN 319 HE22 0.23 0.48 -0.37 -0.04 7.69 7.99 3h5vA1 GLY 320 H -1.22 0.23 -0.41 -0.55 8.43 6.49 3h5vA1 GLY 320 HA2 -0.35 0.09 0.44 -0.51 4.01 3.67 3h5vA1 GLY 320 HA3 -0.05 0.21 0.38 -0.51 4.01 4.03 3h5vA1 VAL 321 H 0.09 0.26 -0.16 -0.55 8.24 7.88 3h5vA1 VAL 321 HA 0.10 0.01 0.34 -0.75 4.13 3.83 3h5vA1 VAL 321 HB 0.09 0.09 0.10 -0.04 2.12 2.36 3h5vA1 VAL 321 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3h5vA1 VAL 321 HG23 0.03 -0.00 0.04 -0.04 0.95 0.98 3h5vA1 GLU 322 H -0.10 0.28 -0.39 -0.55 8.60 7.84 3h5vA1 GLU 322 HA -0.07 0.01 0.39 -0.75 4.29 3.87 3h5vA1 GLU 322 HB2 -0.11 0.01 0.13 -0.04 2.09 2.07 3h5vA1 GLU 322 HB3 -0.12 0.07 -0.02 -0.04 1.99 1.87 3h5vA1 GLU 322 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.21 3h5vA1 GLU 322 HG3 -0.07 -0.03 -0.01 -0.04 2.34 2.19 3h5vA1 ILE 323 H -0.11 0.54 -0.05 -0.55 8.25 8.08 3h5vA1 ILE 323 HA -0.14 0.02 0.50 -0.75 4.18 3.82 3h5vA1 ILE 323 HB 0.03 0.12 0.20 -0.04 1.89 2.20 3h5vA1 ILE 323 HG12 0.02 -0.06 0.00 -0.04 1.49 1.41 3h5vA1 ILE 323 HG13 -0.12 0.00 -0.01 -0.04 1.21 1.05 3h5vA1 ILE 323 HG23 0.04 0.04 -0.02 -0.04 0.93 0.95 3h5vA1 ILE 323 HD13 0.17 0.04 0.03 -0.04 0.88 1.09 3h5vA1 GLU 324 H 0.05 0.65 -0.02 -0.55 8.60 8.73 3h5vA1 GLU 324 HA -0.04 -0.05 0.31 -0.75 4.29 3.76 3h5vA1 GLU 324 HB2 -0.11 0.02 0.02 -0.04 2.09 1.98 3h5vA1 GLU 324 HB3 -0.21 0.12 0.12 -0.04 1.99 1.98 3h5vA1 GLU 324 HG2 -0.26 0.05 -0.26 -0.04 2.34 1.83 3h5vA1 GLU 324 HG3 -0.30 -0.11 -0.04 -0.04 2.34 1.86 3h5vA1 ARG 325 H -0.10 0.56 -0.22 -0.55 8.46 8.15 3h5vA1 ARG 325 HA -0.10 -0.02 0.30 -0.75 4.34 3.77 3h5vA1 ARG 325 HB2 -0.08 0.03 0.10 -0.04 1.90 1.91 3h5vA1 ARG 325 HB3 -0.07 0.10 0.10 -0.04 1.80 1.88 3h5vA1 ARG 325 HG2 -0.05 -0.01 -0.18 -0.04 1.67 1.38 3h5vA1 ARG 325 HG3 -0.06 -0.05 -0.01 -0.04 1.67 1.51 3h5vA1 ARG 325 HD2 -0.05 0.03 -0.10 -0.04 3.22 3.07 3h5vA1 ARG 325 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 3h5vA1 ALA 326 H -0.10 0.55 -0.13 -0.55 8.40 8.16 3h5vA1 ALA 326 HA -0.08 0.01 0.45 -0.75 4.34 3.97 3h5vA1 ALA 326 HB3 -0.17 0.03 0.11 -0.04 1.41 1.34 3h5vA1 LEU 327 H -0.15 0.56 -0.14 -0.55 8.37 8.09 3h5vA1 LEU 327 HA -0.13 0.01 0.40 -0.75 4.35 3.88 3h5vA1 LEU 327 HB2 -0.15 0.15 0.06 -0.04 1.64 1.66 3h5vA1 LEU 327 HB3 -0.20 -0.10 -0.10 -0.04 1.64 1.20 3h5vA1 LEU 327 HG -0.24 0.05 0.01 -0.04 1.64 1.42 3h5vA1 LEU 327 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3h5vA1 LEU 327 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 3h5vA1 LYS 328 H -0.12 0.50 -0.20 -0.55 8.42 8.05 3h5vA1 LYS 328 HA -0.17 -0.01 0.37 -0.75 4.32 3.75 3h5vA1 LYS 328 HB2 -0.08 0.06 0.02 -0.04 1.87 1.83 3h5vA1 LYS 328 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 3h5vA1 LYS 328 HG2 -0.20 -0.10 -0.06 -0.04 1.46 1.06 3h5vA1 LYS 328 HG3 -0.17 0.13 -0.05 -0.04 1.46 1.33 3h5vA1 LYS 328 HD2 -0.14 -0.02 -0.10 -0.04 1.69 1.39 3h5vA1 LYS 328 HD3 -0.08 -0.02 -0.13 -0.04 1.68 1.41 3h5vA1 LYS 328 HE2 -0.13 0.03 -0.24 -0.04 2.99 2.62 3h5vA1 LYS 328 HE3 -0.19 -0.12 -0.12 -0.04 2.99 2.51 3h5vA1 GLN 329 H -0.02 0.38 -0.46 -0.55 8.47 7.82 3h5vA1 GLN 329 HA 0.04 0.12 0.71 -0.75 4.36 4.48 3h5vA1 GLN 329 HB2 -0.02 0.11 0.07 -0.04 2.15 2.27 3h5vA1 GLN 329 HB3 -0.00 -0.10 0.11 -0.04 2.02 1.99 3h5vA1 GLN 329 HG2 -0.00 -0.06 -0.06 -0.04 2.40 2.24 3h5vA1 GLN 329 HG3 -0.02 0.09 -0.08 -0.04 2.39 2.33 3h5vA1 GLN 329 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 3h5vA1 GLN 329 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.54 3h5vA1 VAL 330 H 0.08 0.30 -0.39 -0.55 8.24 7.67 3h5vA1 VAL 330 HA 0.02 0.01 0.41 -0.75 4.13 3.82 3h5vA1 VAL 330 HB 0.17 0.07 0.07 -0.04 2.12 2.40 3h5vA1 VAL 330 HG13 0.02 -0.05 -0.25 -0.04 0.97 0.65 3h5vA1 VAL 330 HG23 -0.02 0.08 -0.02 -0.04 0.95 0.96 3h5vA1 GLN 331 H 0.00 0.19 0.19 -0.55 8.47 8.31 3h5vA1 GLN 331 HA -0.04 0.43 0.90 -0.75 4.36 4.89 3h5vA1 GLN 331 HB2 -0.02 0.05 0.04 -0.04 2.15 2.18 3h5vA1 GLN 331 HB3 -0.01 -0.06 0.19 -0.04 2.02 2.10 3h5vA1 GLN 331 HG2 -0.03 -0.10 -0.15 -0.04 2.40 2.07 3h5vA1 GLN 331 HG3 -0.05 0.18 0.04 -0.04 2.39 2.51 3h5vA1 GLN 331 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 3h5vA1 GLN 331 HE22 -0.02 0.05 0.01 -0.04 7.69 7.69 3h5vA1 VAL 332 H -0.06 0.47 0.22 -0.55 8.24 8.32 3h5vA1 VAL 332 HA -0.02 0.16 0.77 -0.75 4.13 4.28 3h5vA1 VAL 332 HB -0.04 -0.01 0.10 -0.04 2.12 2.12 3h5vA1 VAL 332 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.69 3h5vA1 VAL 332 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 3h5vA1 GLU 333 H -0.01 0.20 0.17 -0.55 8.60 8.42 3h5vA1 GLU 333 HA -0.02 0.17 0.85 -0.75 4.29 4.54 3h5vA1 GLU 333 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 3h5vA1 GLU 333 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 3h5vA1 GLU 333 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.24 3h5vA1 GLU 333 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 3h5vA1 GLY 334 H -0.01 0.61 0.17 -0.55 8.43 8.65 3h5vA1 GLY 334 HA2 0.07 0.22 0.72 -0.51 4.01 4.52 3h5vA1 GLY 334 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 3h5vA1 LEU 335 H 0.03 0.22 0.10 -0.55 8.37 8.17 3h5vA1 LEU 335 HA -0.14 0.05 0.40 -0.75 4.35 3.90 3h5vA1 LEU 335 HB2 -0.16 0.04 0.06 -0.04 1.64 1.54 3h5vA1 LEU 335 HB3 -0.30 -0.04 0.04 -0.04 1.64 1.30 3h5vA1 LEU 335 HG -0.27 0.03 0.07 -0.04 1.64 1.42 3h5vA1 LEU 335 HD13 -1.46 0.02 0.02 -0.04 0.93 -0.53 3h5vA1 LEU 335 HD23 -0.50 0.01 -0.04 -0.04 0.89 0.32 3h5vA1 SER 336 H -0.03 0.10 -0.38 -0.55 8.46 7.61 3h5vA1 SER 336 HA -0.05 0.21 0.64 -0.75 4.49 4.54 3h5vA1 SER 336 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 3h5vA1 SER 336 HB3 -0.01 -0.13 -0.10 -0.04 3.93 3.66 3h5vA1 GLY 337 H -0.04 0.35 -0.49 -0.55 8.43 7.70 3h5vA1 GLY 337 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.78 3h5vA1 GLY 337 HA3 -0.02 0.08 0.51 -0.51 4.01 4.08 3h5vA1 ASN 338 H -0.02 0.06 0.24 -0.55 8.53 8.27 3h5vA1 ASN 338 HA -0.04 0.07 0.66 -0.75 4.76 4.70 3h5vA1 ASN 338 HB2 -0.04 -0.11 0.18 -0.04 2.88 2.88 3h5vA1 ASN 338 HB3 -0.02 0.10 0.29 -0.04 2.79 3.12 3h5vA1 ASN 338 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.88 3h5vA1 ASN 338 HD22 -0.04 -0.09 -0.02 -0.04 7.74 7.55 3h5vA1 ILE 339 H -0.07 0.72 0.40 -0.55 8.25 8.75 3h5vA1 ILE 339 HA -0.19 0.12 0.90 -0.75 4.18 4.27 3h5vA1 ILE 339 HB -0.10 -0.04 0.11 -0.04 1.89 1.82 3h5vA1 ILE 339 HG12 -0.07 0.03 -0.21 -0.04 1.49 1.20 3h5vA1 ILE 339 HG13 -0.06 0.16 -0.27 -0.04 1.21 1.00 3h5vA1 ILE 339 HG23 -0.24 0.01 -0.18 -0.04 0.93 0.48 3h5vA1 ILE 339 HD13 -0.03 -0.06 -0.18 -0.04 0.88 0.57 3h5vA1 LYS 340 H -0.37 0.27 0.22 -0.55 8.42 7.99 3h5vA1 LYS 340 HA -0.25 0.35 0.71 -0.75 4.32 4.37 3h5vA1 LYS 340 HB2 -0.10 -0.01 -0.19 -0.04 1.87 1.53 3h5vA1 LYS 340 HB3 -0.10 0.10 -0.04 -0.04 1.79 1.71 3h5vA1 LYS 340 HG2 -0.04 0.04 -0.13 -0.04 1.46 1.30 3h5vA1 LYS 340 HG3 -0.04 0.11 0.06 -0.04 1.46 1.55 3h5vA1 LYS 340 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 3h5vA1 LYS 340 HD3 -0.04 -0.11 -0.15 -0.04 1.68 1.34 3h5vA1 LYS 340 HE2 -0.01 0.08 -0.04 -0.04 2.99 2.98 3h5vA1 LYS 340 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 3h5vA1 PHE 341 H 0.04 0.41 0.17 -0.55 8.34 8.40 3h5vA1 PHE 341 HA 0.03 0.22 1.03 -0.75 4.62 5.15 3h5vA1 PHE 341 HB2 -0.01 0.26 0.08 -0.04 3.15 3.44 3h5vA1 PHE 341 HB3 0.00 -0.16 -0.06 -0.04 3.06 2.81 3h5vA1 PHE 341 HD2 -0.00 0.11 -0.35 -0.04 7.28 7.00 3h5vA1 PHE 341 HE2 -0.01 0.04 -0.30 -0.04 7.38 7.07 3h5vA1 PHE 341 HZ -0.01 -0.09 -0.22 -0.04 7.32 6.96 3h5vA1 ASP 342 H 0.16 0.48 0.21 -0.55 8.40 8.70 3h5vA1 ASP 342 HA 0.06 0.24 0.83 -0.75 4.63 5.01 3h5vA1 ASP 342 HB2 0.04 -0.08 0.20 -0.04 2.71 2.83 3h5vA1 ASP 342 HB3 0.06 0.07 0.09 -0.04 2.70 2.87 3h5vA1 GLN 343 H 0.02 0.14 0.15 -0.55 8.47 8.24 3h5vA1 GLN 343 HA -0.02 0.18 0.26 -0.75 4.36 4.03 3h5vA1 GLN 343 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 3h5vA1 GLN 343 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 3h5vA1 GLN 343 HG2 -0.00 -0.12 0.05 -0.04 2.40 2.29 3h5vA1 GLN 343 HG3 -0.02 0.05 -0.19 -0.04 2.39 2.19 3h5vA1 GLN 343 HE21 -0.01 0.01 0.00 -0.04 6.97 6.94 3h5vA1 GLN 343 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 3h5vA1 ASN 344 H 0.03 -0.07 -0.47 -0.55 8.53 7.46 3h5vA1 ASN 344 HA -0.03 0.29 0.81 -0.75 4.76 5.07 3h5vA1 ASN 344 HB2 0.04 -0.10 0.04 -0.04 2.88 2.82 3h5vA1 ASN 344 HB3 0.02 0.06 0.14 -0.04 2.79 2.97 3h5vA1 ASN 344 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 3h5vA1 ASN 344 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.69 3h5vA1 GLY 345 H 0.02 0.54 -0.27 -0.55 8.43 8.17 3h5vA1 GLY 345 HA2 -0.07 0.08 0.29 -0.51 4.01 3.79 3h5vA1 GLY 345 HA3 -0.07 0.30 0.62 -0.51 4.01 4.35 3h5vA1 LYS 346 H 0.13 -0.07 -0.23 -0.55 8.42 7.70 3h5vA1 LYS 346 HA 0.16 0.21 0.88 -0.75 4.32 4.82 3h5vA1 LYS 346 HB2 0.12 -0.05 -0.02 -0.04 1.87 1.88 3h5vA1 LYS 346 HB3 0.12 -0.01 0.09 -0.04 1.79 1.95 3h5vA1 LYS 346 HG2 0.08 -0.07 -0.11 -0.04 1.46 1.33 3h5vA1 LYS 346 HG3 0.09 -0.04 0.00 -0.04 1.46 1.47 3h5vA1 LYS 346 HD2 0.10 -0.06 0.04 -0.04 1.69 1.72 3h5vA1 LYS 346 HD3 0.09 0.12 -0.15 -0.04 1.68 1.69 3h5vA1 LYS 346 HE2 0.08 0.01 0.09 -0.04 2.99 3.12 3h5vA1 LYS 346 HE3 0.08 -0.11 0.06 -0.04 2.99 2.99 3h5vA1 ARG 347 H 0.13 0.19 0.16 -0.55 8.46 8.39 3h5vA1 ARG 347 HA -0.08 0.34 0.56 -0.75 4.34 4.40 3h5vA1 ARG 347 HB2 -0.13 -0.24 0.11 -0.04 1.90 1.60 3h5vA1 ARG 347 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 3h5vA1 ARG 347 HG2 0.10 0.29 -0.03 -0.04 1.67 1.99 3h5vA1 ARG 347 HG3 -0.09 -0.01 -0.30 -0.04 1.67 1.22 3h5vA1 ARG 347 HD2 -0.50 0.03 -0.03 -0.04 3.22 2.69 3h5vA1 ARG 347 HD3 -0.04 -0.00 0.03 -0.04 3.22 3.16 3h5vA1 ILE 348 H -0.00 0.82 0.34 -0.55 8.25 8.86 3h5vA1 ILE 348 HA 0.18 0.07 0.79 -0.75 4.18 4.46 3h5vA1 ILE 348 HB -0.00 -0.05 0.01 -0.04 1.89 1.81 3h5vA1 ILE 348 HG12 0.04 -0.02 -0.36 -0.04 1.49 1.11 3h5vA1 ILE 348 HG13 -0.02 0.03 -0.33 -0.04 1.21 0.85 3h5vA1 ILE 348 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 3h5vA1 ILE 348 HD13 0.01 0.02 -0.22 -0.04 0.88 0.66 3h5vA1 ASN 349 H -0.15 0.11 0.14 -0.55 8.53 8.09 3h5vA1 ASN 349 HA -0.15 -0.05 0.32 -0.75 4.76 4.13 3h5vA1 ASN 349 HB2 -0.06 -0.04 -0.28 -0.04 2.88 2.46 3h5vA1 ASN 349 HB3 -0.05 0.22 0.06 -0.04 2.79 2.99 3h5vA1 ASN 349 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.92 3h5vA1 ASN 349 HD22 -0.05 0.06 -0.01 -0.04 7.74 7.70 3h5vA1 TYR 350 H -0.46 -0.05 -0.17 -0.55 8.29 7.06 3h5vA1 TYR 350 HA -0.03 0.31 1.05 -0.75 4.56 5.14 3h5vA1 TYR 350 HB2 0.01 0.04 0.13 -0.04 3.06 3.20 3h5vA1 TYR 350 HB3 -0.03 0.18 -0.04 -0.04 2.98 3.06 3h5vA1 TYR 350 HD2 0.08 0.04 -0.52 -0.04 7.15 6.71 3h5vA1 TYR 350 HE2 0.22 0.12 -0.06 -0.04 6.85 7.09 3h5vA1 THR 351 H 0.19 0.31 0.26 -0.55 8.28 8.49 3h5vA1 THR 351 HA 0.16 0.23 1.13 -0.75 4.39 5.15 3h5vA1 THR 351 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 3h5vA1 THR 351 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.98 3h5vA1 ILE 352 H 0.40 0.63 0.32 -0.55 8.25 9.05 3h5vA1 ILE 352 HA 0.18 0.23 1.01 -0.75 4.18 4.85 3h5vA1 ILE 352 HB 0.34 -0.07 0.11 -0.04 1.89 2.23 3h5vA1 ILE 352 HG12 0.21 0.12 -0.20 -0.04 1.49 1.58 3h5vA1 ILE 352 HG13 0.60 -0.00 -0.19 -0.04 1.21 1.58 3h5vA1 ILE 352 HG23 0.15 0.02 -0.15 -0.04 0.93 0.90 3h5vA1 ILE 352 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 3h5vA1 ASN 353 H 0.12 0.54 0.27 -0.55 8.53 8.90 3h5vA1 ASN 353 HA 0.16 0.14 0.89 -0.75 4.76 5.19 3h5vA1 ASN 353 HB2 0.07 0.05 0.19 -0.04 2.88 3.15 3h5vA1 ASN 353 HB3 0.06 0.03 0.03 -0.04 2.79 2.86 3h5vA1 ASN 353 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 3h5vA1 ASN 353 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 3h5vA1 ILE 354 H 0.04 0.70 0.37 -0.55 8.25 8.81 3h5vA1 ILE 354 HA -0.18 0.20 1.00 -0.75 4.18 4.44 3h5vA1 ILE 354 HB -0.14 -0.04 -0.11 -0.04 1.89 1.57 3h5vA1 ILE 354 HG12 -0.13 0.02 -0.20 -0.04 1.49 1.15 3h5vA1 ILE 354 HG13 -0.10 0.03 -0.09 -0.04 1.21 1.01 3h5vA1 ILE 354 HG23 -0.32 0.01 -0.17 -0.04 0.93 0.41 3h5vA1 ILE 354 HD13 0.18 -0.08 -0.38 -0.04 0.88 0.56 3h5vA1 MET 355 H -0.44 0.70 0.33 -0.55 8.47 8.52 3h5vA1 MET 355 HA -0.14 0.29 1.13 -0.75 4.52 5.05 3h5vA1 MET 355 HB2 -0.98 -0.12 -0.21 -0.04 2.15 0.79 3h5vA1 MET 355 HB3 -0.08 0.05 -0.14 -0.04 2.03 1.81 3h5vA1 MET 355 HG2 -0.14 0.05 -0.40 -0.04 2.63 2.09 3h5vA1 MET 355 HG3 0.05 -0.12 -0.33 -0.04 2.56 2.12 3h5vA1 MET 355 HE3 0.17 -0.02 -0.30 -0.04 2.10 1.92 3h5vA1 GLU 356 H -0.06 0.66 0.38 -0.55 8.60 9.04 3h5vA1 GLU 356 HA -0.11 0.24 1.02 -0.75 4.29 4.69 3h5vA1 GLU 356 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 3h5vA1 GLU 356 HB3 0.01 0.12 0.08 -0.04 1.99 2.16 3h5vA1 GLU 356 HG2 0.05 0.04 -0.01 -0.04 2.34 2.38 3h5vA1 GLU 356 HG3 -0.01 -0.11 -0.29 -0.04 2.34 1.88 3h5vA1 LEU 357 H 0.18 0.72 0.32 -0.55 8.37 9.05 3h5vA1 LEU 357 HA 0.16 -0.01 0.69 -0.75 4.35 4.43 3h5vA1 LEU 357 HB2 0.27 -0.10 0.02 -0.04 1.64 1.79 3h5vA1 LEU 357 HB3 0.11 0.03 0.16 -0.04 1.64 1.90 3h5vA1 LEU 357 HG -0.06 0.14 -0.21 -0.04 1.64 1.46 3h5vA1 LEU 357 HD13 -0.05 -0.04 -0.15 -0.04 0.93 0.65 3h5vA1 LEU 357 HD23 -0.07 0.00 -0.19 -0.04 0.89 0.60 3h5vA1 LYS 358 H 0.02 0.42 0.10 -0.55 8.42 8.40 3h5vA1 LYS 358 HA -0.02 0.22 0.78 -0.75 4.32 4.54 3h5vA1 LYS 358 HB2 0.01 0.16 0.03 -0.04 1.87 2.03 3h5vA1 LYS 358 HB3 0.00 -0.13 0.12 -0.04 1.79 1.74 3h5vA1 LYS 358 HG2 0.03 0.02 -0.34 -0.04 1.46 1.12 3h5vA1 LYS 358 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 3h5vA1 LYS 358 HD2 0.00 -0.07 0.09 -0.04 1.69 1.68 3h5vA1 LYS 358 HD3 0.00 0.37 0.04 -0.04 1.68 2.05 3h5vA1 LYS 358 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.85 3h5vA1 LYS 358 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3h5vA1 THR 359 H -0.03 0.17 0.16 -0.55 8.28 8.03 3h5vA1 THR 359 HA -0.24 0.21 0.31 -0.75 4.39 3.92 3h5vA1 THR 359 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 3h5vA1 THR 359 HG23 0.16 0.01 -0.04 -0.04 1.22 1.31 3h5vA1 ASN 360 H -0.00 0.03 -0.29 -0.55 8.53 7.73 3h5vA1 ASN 360 HA 0.05 0.20 0.83 -0.75 4.76 5.08 3h5vA1 ASN 360 HB2 0.03 0.01 0.15 -0.04 2.88 3.03 3h5vA1 ASN 360 HB3 0.04 -0.02 0.03 -0.04 2.79 2.79 3h5vA1 ASN 360 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 3h5vA1 ASN 360 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 3h5vA1 GLY 361 H -0.05 0.61 -0.35 -0.55 8.43 8.10 3h5vA1 GLY 361 HA2 -0.03 -0.04 0.26 -0.51 4.01 3.69 3h5vA1 GLY 361 HA3 0.01 0.21 0.84 -0.51 4.01 4.57 3h5vA1 PRO 362 HA 0.18 0.18 0.57 -0.51 4.44 4.86 3h5vA1 PRO 362 HB2 0.25 -0.02 -0.11 -0.04 2.28 2.35 3h5vA1 PRO 362 HB3 0.18 -0.03 -0.02 -0.04 2.02 2.11 3h5vA1 PRO 362 HG2 0.07 0.05 0.09 -0.04 2.03 2.21 3h5vA1 PRO 362 HG3 0.03 -0.01 0.05 -0.04 2.03 2.06 3h5vA1 PRO 362 HD2 0.02 0.15 0.23 -0.04 3.68 4.04 3h5vA1 PRO 362 HD3 -0.01 0.06 0.13 -0.04 3.65 3.79 3h5vA1 ARG 363 H 0.10 0.64 0.38 -0.55 8.46 9.03 3h5vA1 ARG 363 HA 0.06 0.13 0.89 -0.75 4.34 4.67 3h5vA1 ARG 363 HB2 0.04 0.07 -0.17 -0.04 1.90 1.79 3h5vA1 ARG 363 HB3 0.04 -0.01 0.02 -0.04 1.80 1.80 3h5vA1 ARG 363 HG2 0.03 0.12 -0.16 -0.04 1.67 1.62 3h5vA1 ARG 363 HG3 0.04 -0.11 0.11 -0.04 1.67 1.67 3h5vA1 ARG 363 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.14 3h5vA1 ARG 363 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 3h5vA1 LYS 364 H 0.05 0.15 0.14 -0.55 8.42 8.20 3h5vA1 LYS 364 HA 0.00 0.16 0.84 -0.75 4.32 4.57 3h5vA1 LYS 364 HB2 0.05 -0.06 0.08 -0.04 1.87 1.89 3h5vA1 LYS 364 HB3 0.04 0.01 0.17 -0.04 1.79 1.97 3h5vA1 LYS 364 HG2 0.04 -0.00 -0.16 -0.04 1.46 1.30 3h5vA1 LYS 364 HG3 0.03 0.13 0.19 -0.04 1.46 1.77 3h5vA1 LYS 364 HD2 0.07 0.02 -0.02 -0.04 1.69 1.73 3h5vA1 LYS 364 HD3 0.05 -0.07 0.00 -0.04 1.68 1.62 3h5vA1 LYS 364 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 3h5vA1 LYS 364 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 3h5vA1 ILE 365 H -0.05 0.58 0.41 -0.55 8.25 8.64 3h5vA1 ILE 365 HA 0.00 0.27 1.05 -0.75 4.18 4.75 3h5vA1 ILE 365 HB -0.01 0.01 0.14 -0.04 1.89 1.99 3h5vA1 ILE 365 HG12 -0.11 0.03 -0.18 -0.04 1.49 1.19 3h5vA1 ILE 365 HG13 -0.17 -0.02 -0.35 -0.04 1.21 0.63 3h5vA1 ILE 365 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3h5vA1 ILE 365 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.61 3h5vA1 GLY 366 H -0.01 0.27 0.27 -0.55 8.43 8.42 3h5vA1 GLY 366 HA2 0.05 0.02 0.36 -0.51 4.01 3.94 3h5vA1 GLY 366 HA3 -0.10 0.19 0.73 -0.51 4.01 4.32 3h5vA1 TYR 367 H -0.30 0.73 0.38 -0.55 8.29 8.55 3h5vA1 TYR 367 HA 0.04 0.04 1.01 -0.75 4.56 4.90 3h5vA1 TYR 367 HB2 0.05 0.03 -0.03 -0.04 3.06 3.07 3h5vA1 TYR 367 HB3 0.01 -0.02 -0.19 -0.04 2.98 2.73 3h5vA1 TYR 367 HD2 -0.03 -0.02 -0.31 -0.04 7.15 6.74 3h5vA1 TYR 367 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.60 3h5vA1 TRP 368 H 0.39 0.84 0.39 -0.55 7.97 9.04 3h5vA1 TRP 368 HA -0.11 0.36 0.82 -0.75 4.62 4.94 3h5vA1 TRP 368 HB2 0.01 0.03 -0.08 -0.04 3.23 3.15 3h5vA1 TRP 368 HB3 0.07 -0.07 0.09 -0.04 3.23 3.28 3h5vA1 TRP 368 HD1 -0.06 0.05 -0.19 -0.04 7.22 6.99 3h5vA1 TRP 368 HE1 -0.02 0.06 -0.14 -0.04 10.20 10.06 3h5vA1 TRP 368 HE3 0.07 -0.05 -0.37 -0.04 7.59 7.20 3h5vA1 TRP 368 HZ2 -0.02 0.05 -0.12 -0.04 7.44 7.31 3h5vA1 TRP 368 HZ3 -0.06 0.03 -0.16 -0.04 7.13 6.89 3h5vA1 TRP 368 HH2 -0.01 0.06 -0.06 -0.04 7.19 7.13 3h5vA1 SER 369 H -0.80 0.51 0.25 -0.55 8.46 7.88 3h5vA1 SER 369 HA -0.15 0.28 1.03 -0.75 4.49 4.89 3h5vA1 SER 369 HB2 0.09 0.14 -0.02 -0.04 3.95 4.12 3h5vA1 SER 369 HB3 -0.35 -0.09 0.17 -0.04 3.93 3.61 3h5vA1 GLU 370 H -0.46 0.59 0.29 -0.55 8.60 8.47 3h5vA1 GLU 370 HA -0.69 0.04 0.37 -0.75 4.29 3.25 3h5vA1 GLU 370 HB2 -0.98 0.24 0.27 -0.04 2.09 1.58 3h5vA1 GLU 370 HB3 -0.41 -0.03 0.17 -0.04 1.99 1.67 3h5vA1 GLU 370 HG2 -0.32 0.03 0.16 -0.04 2.34 2.17 3h5vA1 GLU 370 HG3 -0.84 -0.00 0.11 -0.04 2.34 1.57 3h5vA1 VAL 371 H -0.45 -0.16 -0.68 -0.55 8.24 6.39 3h5vA1 VAL 371 HA -0.25 0.20 0.71 -0.75 4.13 4.04 3h5vA1 VAL 371 HB -0.13 0.06 0.12 -0.04 2.12 2.12 3h5vA1 VAL 371 HG13 -0.17 0.03 -0.29 -0.04 0.97 0.50 3h5vA1 VAL 371 HG23 -0.14 0.00 -0.16 -0.04 0.95 0.61 3h5vA1 ASP 372 H -0.48 -0.05 0.08 -0.55 8.40 7.40 3h5vA1 ASP 372 HA -0.19 0.27 0.90 -0.75 4.63 4.85 3h5vA1 ASP 372 HB2 -0.20 -0.06 0.00 -0.04 2.71 2.41 3h5vA1 ASP 372 HB3 -0.16 0.06 0.05 -0.04 2.70 2.61 3h5vA1 LYS 373 H -0.81 0.16 0.18 -0.55 8.42 7.40 3h5vA1 LYS 373 HA -1.40 0.01 0.33 -0.75 4.32 2.50 3h5vA1 LYS 373 HB2 -0.12 0.28 -0.11 -0.04 1.87 1.87 3h5vA1 LYS 373 HB3 0.06 -0.15 0.23 -0.04 1.79 1.89 3h5vA1 LYS 373 HG2 -0.01 0.08 -0.16 -0.04 1.46 1.32 3h5vA1 LYS 373 HG3 0.27 -0.02 -0.04 -0.04 1.46 1.63 3h5vA1 LYS 373 HD2 -0.19 -0.04 -0.06 -0.04 1.69 1.36 3h5vA1 LYS 373 HD3 -0.71 -0.19 0.07 -0.04 1.68 0.81 3h5vA1 LYS 373 HE2 -0.27 0.03 -0.24 -0.04 2.99 2.46 3h5vA1 LYS 373 HE3 -0.13 0.08 -0.27 -0.04 2.99 2.63 3h5vA1 MET 374 H 0.01 0.16 0.17 -0.55 8.47 8.26 3h5vA1 MET 374 HA -0.09 0.18 0.62 -0.75 4.52 4.48 3h5vA1 MET 374 HB2 0.14 -0.09 -0.04 -0.04 2.15 2.11 3h5vA1 MET 374 HB3 -0.01 0.05 0.12 -0.04 2.03 2.15 3h5vA1 MET 374 HG2 -0.33 0.00 -0.35 -0.04 2.63 1.91 3h5vA1 MET 374 HG3 -0.24 0.04 -0.23 -0.04 2.56 2.09 3h5vA1 MET 374 HE3 -0.02 -0.04 -0.23 -0.04 2.10 1.77 3h5vA1 VAL 375 H -0.47 0.85 0.45 -0.55 8.24 8.52 3h5vA1 VAL 375 HA -0.22 0.18 1.03 -0.75 4.13 4.36 3h5vA1 VAL 375 HB -1.27 -0.08 0.15 -0.04 2.12 0.87 3h5vA1 VAL 375 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 3h5vA1 VAL 375 HG23 -0.30 0.02 -0.22 -0.04 0.95 0.42 3h5vA1 VAL 376 H -0.12 0.18 0.16 -0.55 8.24 7.92 3h5vA1 VAL 376 HA -0.13 0.12 0.71 -0.75 4.13 4.08 3h5vA1 VAL 376 HB 0.00 0.11 -0.03 -0.04 2.12 2.16 3h5vA1 VAL 376 HG13 0.01 0.01 -0.00 -0.04 0.97 0.95 3h5vA1 VAL 376 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 3h5vA1 THR 377 H -0.02 0.65 0.31 -0.55 8.28 8.68 3h5vA1 THR 377 HA 0.03 0.06 0.82 -0.75 4.39 4.55 3h5vA1 THR 377 HB 0.03 0.05 -0.12 -0.04 4.32 4.23 3h5vA1 THR 377 HG23 0.03 -0.00 -0.23 -0.04 1.22 0.98 3h5vA1 LEU 378 H 0.02 0.11 0.04 -0.55 8.37 7.99 3h5vA1 LEU 378 HA 0.02 0.25 0.61 -0.75 4.35 4.47 3h5vA1 LEU 378 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 3h5vA1 LEU 378 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 3h5vA1 LEU 378 HG 0.01 -0.01 0.06 -0.04 1.64 1.66 3h5vA1 LEU 378 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 3h5vA1 LEU 378 HD23 0.01 -0.01 0.07 -0.04 0.89 0.93