============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 4 0.840 34.061 22.071 49.581 -99.200 -91.000 TYR 6 0.840 40.039 24.329 47.912 -99.200 -91.000 TYR 21 0.840 41.153 28.545 45.380 -99.200 -91.000 PHE 26 1.000 44.346 27.719 25.337 -99.200 -91.000 PHE 27 1.000 39.883 32.281 28.488 -99.200 -91.000 TYR 31 0.840 34.727 24.307 21.985 -99.200 -91.000 TYR 38 0.840 26.616 25.752 25.048 -99.200 -91.000 PHE 57 1.000 33.774 17.669 27.295 -99.200 -91.000 TYR 61 0.840 28.365 30.480 27.307 -99.200 -91.000 TYR 68 0.840 33.953 37.720 32.111 -99.200 -91.000 PHE 76 1.000 38.498 24.790 37.203 -99.200 -91.000 HIS 77 0.900 34.645 23.575 45.710 -99.200 -91.000 TYR 84 0.840 43.432 11.338 25.264 -99.200 -91.000 PHE 96 1.000 34.109 22.044 37.002 -99.200 -91.000 PHE 101 1.000 37.601 33.927 43.475 -99.200 -91.000 TYR 117 0.840 21.104 27.381 47.505 -99.200 -91.000 PHE 118 1.000 29.364 31.248 45.770 -99.200 -91.000 PHE 120 1.000 34.265 33.973 48.636 -99.200 -91.000 HIS 125 0.900 38.269 37.337 50.590 -99.200 -91.000 TRP 134 1.040 53.666 31.235 41.602 -99.200 -91.000 TRP6 134 1.020 52.614 30.842 39.519 -99.200 -91.000 HIS 138 0.900 57.297 32.448 40.995 -99.200 -91.000 TYR 153 0.840 46.118 34.591 14.493 -99.200 -91.000 PHE 154 1.000 42.843 42.709 17.826 -99.200 -91.000 PHE 171 1.000 25.582 36.878 11.538 -99.200 -91.000 TRP 176 1.040 31.190 51.427 18.912 -99.200 -91.000 TRP6 176 1.020 31.217 53.781 19.193 -99.200 -91.000 PHE 183 1.000 47.502 50.284 7.212 -99.200 -91.000 TRP 186 1.040 37.170 43.191 6.342 -99.200 -91.000 TRP6 186 1.020 36.994 41.012 5.423 -99.200 -91.000 HIS 201 0.900 25.718 54.857 17.346 -99.200 -91.000 HIS 203 0.900 26.110 57.554 6.699 -99.200 -91.000 TYR 215 0.840 35.578 33.432 7.605 -99.200 -91.000 HIS 218 0.900 34.554 30.852 15.880 -99.200 -91.000 HIS 220 0.900 26.432 27.863 17.153 -99.200 -91.000 PHE 230 1.000 28.966 47.487 26.381 -99.200 -91.000 TYR 234 0.840 38.159 35.683 24.842 -99.200 -91.000 HIS 237 0.900 45.205 36.523 11.204 -99.200 -91.000 PHE 255 1.000 39.966 44.574 12.060 -99.200 -91.000 HIS 256 0.900 39.583 37.372 7.314 -99.200 -91.000 HIS 258 0.900 40.915 33.128 9.799 -99.200 -91.000 TYR 263 0.840 47.701 29.670 19.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjvA1 ALA 6 HA -0.02 -0.09 0.18 -0.75 4.34 3.66 1xjvA1 ALA 6 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1xjvA1 THR 7 H -0.02 0.12 0.04 -0.55 8.28 7.87 1xjvA1 THR 7 HA -0.14 0.19 0.86 -0.75 4.39 4.55 1xjvA1 THR 7 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 1xjvA1 THR 7 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1xjvA1 ASN 8 H -0.20 0.34 0.05 -0.55 8.53 8.17 1xjvA1 ASN 8 HA -0.01 0.10 0.84 -0.75 4.76 4.94 1xjvA1 ASN 8 HB2 -0.04 0.01 -0.18 -0.04 2.88 2.63 1xjvA1 ASN 8 HB3 -0.08 0.03 0.06 -0.04 2.79 2.76 1xjvA1 ASN 8 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.88 1xjvA1 ASN 8 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 1xjvA1 TYR 9 H 0.13 0.12 0.04 -0.55 8.29 8.04 1xjvA1 TYR 9 HA -0.18 0.17 0.80 -0.75 4.56 4.59 1xjvA1 TYR 9 HB2 0.05 -0.06 0.05 -0.04 3.06 3.05 1xjvA1 TYR 9 HB3 -0.46 0.04 -0.15 -0.04 2.98 2.38 1xjvA1 TYR 9 HD2 -0.19 -0.00 -0.06 -0.04 7.15 6.85 1xjvA1 TYR 9 HE2 -0.17 -0.00 -0.05 -0.04 6.85 6.59 1xjvA1 ILE 10 H -0.14 0.21 0.17 -0.55 8.25 7.94 1xjvA1 ILE 10 HA -0.04 0.15 0.88 -0.75 4.18 4.41 1xjvA1 ILE 10 HB -0.07 -0.01 0.13 -0.04 1.89 1.91 1xjvA1 ILE 10 HG12 -0.06 0.03 -0.16 -0.04 1.49 1.25 1xjvA1 ILE 10 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.12 1xjvA1 ILE 10 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 1xjvA1 ILE 10 HD13 0.00 0.03 -0.13 -0.04 0.88 0.74 1xjvA1 TYR 11 H 0.12 0.18 0.10 -0.55 8.29 8.14 1xjvA1 TYR 11 HA 0.11 0.26 0.79 -0.75 4.56 4.96 1xjvA1 TYR 11 HB2 0.12 -0.02 0.06 -0.04 3.06 3.17 1xjvA1 TYR 11 HB3 0.16 -0.01 -0.11 -0.04 2.98 2.97 1xjvA1 TYR 11 HD2 0.15 0.01 -0.29 -0.04 7.15 6.97 1xjvA1 TYR 11 HE2 0.19 0.01 -0.17 -0.04 6.85 6.84 1xjvA1 THR 12 H 0.13 0.60 0.31 -0.55 8.28 8.78 1xjvA1 THR 12 HA 0.06 0.18 0.80 -0.75 4.39 4.68 1xjvA1 THR 12 HB 0.07 -0.03 0.07 -0.04 4.32 4.38 1xjvA1 THR 12 HG23 0.03 0.06 -0.20 -0.04 1.22 1.07 1xjvA1 PRO 13 HA -0.00 0.01 0.45 -0.51 4.44 4.38 1xjvA1 PRO 13 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1xjvA1 PRO 13 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1xjvA1 PRO 13 HG2 0.00 0.07 0.08 -0.04 2.03 2.15 1xjvA1 PRO 13 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1xjvA1 PRO 13 HD2 0.03 0.11 0.21 -0.04 3.68 3.98 1xjvA1 PRO 13 HD3 0.05 0.34 0.33 -0.04 3.65 4.33 1xjvA1 LEU 14 H -0.04 0.09 0.18 -0.55 8.37 8.06 1xjvA1 LEU 14 HA 0.02 0.16 0.32 -0.75 4.35 4.09 1xjvA1 LEU 14 HB2 -0.05 -0.10 0.05 -0.04 1.64 1.50 1xjvA1 LEU 14 HB3 -0.01 0.10 -0.03 -0.04 1.64 1.66 1xjvA1 LEU 14 HG -0.05 -0.07 0.10 -0.04 1.64 1.57 1xjvA1 LEU 14 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 1xjvA1 LEU 14 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1xjvA1 ASN 15 H -0.02 -0.01 -0.45 -0.55 8.53 7.51 1xjvA1 ASN 15 HA -0.00 0.23 0.70 -0.75 4.76 4.93 1xjvA1 ASN 15 HB2 -0.01 0.08 0.13 -0.04 2.88 3.04 1xjvA1 ASN 15 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 1xjvA1 ASN 15 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.94 1xjvA1 ASN 15 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1xjvA1 GLN 16 H 0.01 0.45 -0.43 -0.55 8.47 7.95 1xjvA1 GLN 16 HA 0.01 0.22 0.80 -0.75 4.36 4.64 1xjvA1 GLN 16 HB2 0.01 0.08 0.03 -0.04 2.15 2.23 1xjvA1 GLN 16 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 1xjvA1 GLN 16 HG2 0.01 0.06 -0.05 -0.04 2.40 2.37 1xjvA1 GLN 16 HG3 0.00 -0.12 -0.34 -0.04 2.39 1.89 1xjvA1 GLN 16 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1xjvA1 GLN 16 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1xjvA1 LEU 17 H 0.02 0.16 -0.29 -0.55 8.37 7.71 1xjvA1 LEU 17 HA 0.03 0.08 0.56 -0.75 4.35 4.26 1xjvA1 LEU 17 HB2 0.03 0.04 -0.03 -0.04 1.64 1.63 1xjvA1 LEU 17 HB3 0.04 -0.01 -0.14 -0.04 1.64 1.49 1xjvA1 LEU 17 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 1xjvA1 LEU 17 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1xjvA1 LEU 17 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 1xjvA1 LYS 18 H 0.03 0.19 0.11 -0.55 8.42 8.19 1xjvA1 LYS 18 HA 0.02 0.15 0.84 -0.75 4.32 4.57 1xjvA1 LYS 18 HB2 0.02 0.01 -0.04 -0.04 1.87 1.82 1xjvA1 LYS 18 HB3 0.02 0.01 0.01 -0.04 1.79 1.78 1xjvA1 LYS 18 HG2 0.02 0.07 -0.18 -0.04 1.46 1.33 1xjvA1 LYS 18 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 1xjvA1 LYS 18 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.51 1xjvA1 LYS 18 HD3 0.02 0.25 -0.65 -0.04 1.68 1.25 1xjvA1 LYS 18 HE2 0.01 0.12 -0.27 -0.04 2.99 2.81 1xjvA1 LYS 18 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 1xjvA1 GLY 19 H 0.02 0.10 0.03 -0.55 8.43 8.04 1xjvA1 GLY 19 HA2 0.03 0.09 0.14 -0.51 4.01 3.76 1xjvA1 GLY 19 HA3 0.03 -0.04 0.22 -0.51 4.01 3.70 1xjvA1 GLY 20 H 0.03 0.33 0.39 -0.55 8.43 8.63 1xjvA1 GLY 20 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 1xjvA1 GLY 20 HA3 0.02 0.04 0.51 -0.51 4.01 4.06 1xjvA1 THR 21 H 0.03 0.32 0.16 -0.55 8.28 8.24 1xjvA1 THR 21 HA 0.02 0.17 0.87 -0.75 4.39 4.70 1xjvA1 THR 21 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1xjvA1 THR 21 HG23 0.02 0.04 -0.31 -0.04 1.22 0.92 1xjvA1 ILE 22 H 0.02 0.25 0.17 -0.55 8.25 8.15 1xjvA1 ILE 22 HA 0.05 0.24 0.89 -0.75 4.18 4.60 1xjvA1 ILE 22 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 1xjvA1 ILE 22 HG12 0.04 0.02 -0.13 -0.04 1.49 1.38 1xjvA1 ILE 22 HG13 0.03 -0.06 -0.31 -0.04 1.21 0.83 1xjvA1 ILE 22 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.70 1xjvA1 ILE 22 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 1xjvA1 VAL 23 H 0.07 0.83 0.28 -0.55 8.24 8.87 1xjvA1 VAL 23 HA 0.03 0.23 1.04 -0.75 4.13 4.67 1xjvA1 VAL 23 HB 0.06 -0.06 0.17 -0.04 2.12 2.25 1xjvA1 VAL 23 HG13 0.04 -0.00 -0.25 -0.04 0.97 0.72 1xjvA1 VAL 23 HG23 0.09 0.02 -0.22 -0.04 0.95 0.80 1xjvA1 ASN 24 H 0.05 0.28 0.31 -0.55 8.53 8.62 1xjvA1 ASN 24 HA 0.18 0.29 1.01 -0.75 4.76 5.48 1xjvA1 ASN 24 HB2 -0.21 0.21 0.19 -0.04 2.88 3.03 1xjvA1 ASN 24 HB3 0.07 0.02 0.08 -0.04 2.79 2.91 1xjvA1 ASN 24 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.01 1xjvA1 ASN 24 HD22 -0.15 0.19 0.13 -0.04 7.74 7.86 1xjvA1 VAL 25 H 0.23 0.59 0.35 -0.55 8.24 8.87 1xjvA1 VAL 25 HA 0.25 0.12 0.86 -0.75 4.13 4.61 1xjvA1 VAL 25 HB 0.06 0.06 -0.02 -0.04 2.12 2.18 1xjvA1 VAL 25 HG13 0.12 0.04 -0.29 -0.04 0.97 0.80 1xjvA1 VAL 25 HG23 0.15 -0.01 -0.18 -0.04 0.95 0.87 1xjvA1 TYR 26 H 0.12 0.24 0.17 -0.55 8.29 8.27 1xjvA1 TYR 26 HA -0.17 0.35 1.02 -0.75 4.56 5.01 1xjvA1 TYR 26 HB2 -0.17 -0.09 0.04 -0.04 3.06 2.81 1xjvA1 TYR 26 HB3 -0.17 0.03 -0.05 -0.04 2.98 2.75 1xjvA1 TYR 26 HD2 -0.54 0.02 -0.10 -0.04 7.15 6.49 1xjvA1 TYR 26 HE2 -0.48 -0.02 -0.15 -0.04 6.85 6.16 1xjvA1 GLY 27 H -0.05 0.59 0.35 -0.55 8.43 8.78 1xjvA1 GLY 27 HA2 -0.08 0.08 0.51 -0.51 4.01 4.01 1xjvA1 GLY 27 HA3 -0.10 -0.01 0.31 -0.51 4.01 3.70 1xjvA1 VAL 28 H -0.02 0.69 0.44 -0.55 8.24 8.81 1xjvA1 VAL 28 HA 0.04 0.23 0.93 -0.75 4.13 4.57 1xjvA1 VAL 28 HB 0.24 -0.04 0.10 -0.04 2.12 2.37 1xjvA1 VAL 28 HG13 0.15 0.08 -0.10 -0.04 0.97 1.06 1xjvA1 VAL 28 HG23 0.21 -0.01 -0.02 -0.04 0.95 1.09 1xjvA1 VAL 29 H 0.01 0.83 0.20 -0.55 8.24 8.74 1xjvA1 VAL 29 HA 0.03 0.11 0.61 -0.75 4.13 4.12 1xjvA1 VAL 29 HB -0.03 -0.09 0.18 -0.04 2.12 2.14 1xjvA1 VAL 29 HG13 -0.00 0.01 -0.32 -0.04 0.97 0.62 1xjvA1 VAL 29 HG23 -0.13 0.02 -0.17 -0.04 0.95 0.63 1xjvA1 LYS 30 H 0.12 0.68 0.48 -0.55 8.42 9.15 1xjvA1 LYS 30 HA 0.15 0.13 0.74 -0.75 4.32 4.58 1xjvA1 LYS 30 HB2 0.15 0.01 -0.01 -0.04 1.87 1.98 1xjvA1 LYS 30 HB3 0.14 0.05 0.03 -0.04 1.79 1.97 1xjvA1 LYS 30 HG2 0.16 -0.03 -0.34 -0.04 1.46 1.21 1xjvA1 LYS 30 HG3 0.13 0.01 0.02 -0.04 1.46 1.58 1xjvA1 LYS 30 HD2 0.09 -0.04 -0.11 -0.04 1.69 1.59 1xjvA1 LYS 30 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 1xjvA1 LYS 30 HE2 0.14 0.00 -0.09 -0.04 2.99 3.01 1xjvA1 LYS 30 HE3 0.11 -0.01 -0.06 -0.04 2.99 2.98 1xjvA1 PHE 31 H 0.21 0.35 0.28 -0.55 8.34 8.62 1xjvA1 PHE 31 HA 0.10 0.15 0.56 -0.75 4.62 4.67 1xjvA1 PHE 31 HB2 -0.00 0.14 -0.07 -0.04 3.15 3.17 1xjvA1 PHE 31 HB3 0.01 -0.09 -0.06 -0.04 3.06 2.88 1xjvA1 PHE 31 HD2 -0.06 -0.01 -0.17 -0.04 7.28 7.00 1xjvA1 PHE 31 HE2 -0.14 -0.03 -0.23 -0.04 7.38 6.94 1xjvA1 PHE 31 HZ -0.15 -0.08 -0.13 -0.04 7.32 6.92 1xjvA1 PHE 32 H -1.29 0.31 0.09 -0.55 8.34 6.89 1xjvA1 PHE 32 HA -0.50 0.28 0.64 -0.75 4.62 4.29 1xjvA1 PHE 32 HB2 -0.23 0.08 -0.03 -0.04 3.15 2.92 1xjvA1 PHE 32 HB3 -0.20 -0.03 -0.29 -0.04 3.06 2.50 1xjvA1 PHE 32 HD2 -0.24 -0.02 -0.46 -0.04 7.28 6.52 1xjvA1 PHE 32 HE2 -0.23 -0.03 -0.26 -0.04 7.38 6.82 1xjvA1 PHE 32 HZ -0.23 0.12 -0.47 -0.04 7.32 6.71 1xjvA1 LYS 33 H -0.17 0.59 0.30 -0.55 8.42 8.58 1xjvA1 LYS 33 HA -0.41 0.21 0.90 -0.75 4.32 4.27 1xjvA1 LYS 33 HB2 0.10 -0.32 0.22 -0.04 1.87 1.84 1xjvA1 LYS 33 HB3 0.09 0.19 0.04 -0.04 1.79 2.07 1xjvA1 LYS 33 HG2 0.05 0.01 0.00 -0.04 1.46 1.48 1xjvA1 LYS 33 HG3 0.16 -0.09 -0.06 -0.04 1.46 1.42 1xjvA1 LYS 33 HD2 0.21 -0.08 -0.04 -0.04 1.69 1.74 1xjvA1 LYS 33 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 1xjvA1 LYS 33 HE2 0.14 0.03 -0.08 -0.04 2.99 3.04 1xjvA1 LYS 33 HE3 0.21 -0.04 -0.07 -0.04 2.99 3.04 1xjvA1 PRO 34 HA 0.09 0.06 0.35 -0.51 4.44 4.43 1xjvA1 PRO 34 HB2 0.15 0.10 -0.07 -0.04 2.28 2.41 1xjvA1 PRO 34 HB3 0.07 0.01 -0.01 -0.04 2.02 2.05 1xjvA1 PRO 34 HG2 0.06 0.01 -0.10 -0.04 2.03 1.95 1xjvA1 PRO 34 HG3 -0.07 -0.00 -0.15 -0.04 2.03 1.76 1xjvA1 PRO 34 HD2 -0.32 0.16 0.15 -0.04 3.68 3.63 1xjvA1 PRO 34 HD3 -0.89 0.12 0.01 -0.04 3.65 2.85 1xjvA1 PRO 35 HA -0.11 0.23 0.38 -0.51 4.44 4.43 1xjvA1 PRO 35 HB2 -0.87 -0.04 0.05 -0.04 2.28 1.38 1xjvA1 PRO 35 HB3 -0.51 -0.06 -0.01 -0.04 2.02 1.40 1xjvA1 PRO 35 HG2 -0.75 0.09 0.01 -0.04 2.03 1.34 1xjvA1 PRO 35 HG3 -0.34 -0.00 -0.00 -0.04 2.03 1.65 1xjvA1 PRO 35 HD2 -0.11 0.08 0.16 -0.04 3.68 3.77 1xjvA1 PRO 35 HD3 -0.10 0.12 0.19 -0.04 3.65 3.82 1xjvA1 TYR 36 H -0.13 0.41 0.40 -0.55 8.29 8.42 1xjvA1 TYR 36 HA 0.30 0.09 0.75 -0.75 4.56 4.95 1xjvA1 TYR 36 HB2 0.13 -0.03 0.03 -0.04 3.06 3.14 1xjvA1 TYR 36 HB3 0.13 0.18 -0.11 -0.04 2.98 3.14 1xjvA1 TYR 36 HD2 0.05 0.29 -0.26 -0.04 7.15 7.18 1xjvA1 TYR 36 HE2 0.02 -0.10 -0.10 -0.04 6.85 6.63 1xjvA1 LEU 37 H 0.37 0.16 0.13 -0.55 8.37 8.48 1xjvA1 LEU 37 HA -0.29 0.01 0.47 -0.75 4.35 3.79 1xjvA1 LEU 37 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1xjvA1 LEU 37 HB3 0.08 -0.02 0.15 -0.04 1.64 1.82 1xjvA1 LEU 37 HG -0.17 0.21 -0.10 -0.04 1.64 1.53 1xjvA1 LEU 37 HD13 -0.73 -0.01 -0.11 -0.04 0.93 0.04 1xjvA1 LEU 37 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.61 1xjvA1 SER 38 H -0.07 0.39 0.29 -0.55 8.46 8.53 1xjvA1 SER 38 HA 0.23 0.11 0.51 -0.75 4.49 4.58 1xjvA1 SER 38 HB2 0.12 -0.13 0.14 -0.04 3.95 4.04 1xjvA1 SER 38 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 1xjvA1 LYS 39 H 0.08 0.10 0.11 -0.55 8.42 8.16 1xjvA1 LYS 39 HA 0.01 0.16 0.50 -0.75 4.32 4.23 1xjvA1 LYS 39 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1xjvA1 LYS 39 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1xjvA1 LYS 39 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1xjvA1 LYS 39 HG3 0.02 0.04 0.06 -0.04 1.46 1.53 1xjvA1 LYS 39 HD2 0.08 -0.03 -0.11 -0.04 1.69 1.59 1xjvA1 LYS 39 HD3 0.07 -0.03 0.03 -0.04 1.68 1.72 1xjvA1 LYS 39 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1xjvA1 LYS 39 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1xjvA1 GLY 40 H -0.01 -0.08 -0.68 -0.55 8.43 7.11 1xjvA1 GLY 40 HA2 -0.05 0.21 0.73 -0.51 4.01 4.39 1xjvA1 GLY 40 HA3 -0.08 -0.11 0.28 -0.51 4.01 3.59 1xjvA1 THR 41 H -0.09 0.04 0.10 -0.55 8.28 7.78 1xjvA1 THR 41 HA -0.06 0.19 0.54 -0.75 4.39 4.30 1xjvA1 THR 41 HB -0.07 -0.07 0.08 -0.04 4.32 4.22 1xjvA1 THR 41 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1xjvA1 ASP 42 H -0.05 -0.05 -0.05 -0.55 8.40 7.71 1xjvA1 ASP 42 HA -0.02 0.28 0.86 -0.75 4.63 4.99 1xjvA1 ASP 42 HB2 0.13 0.04 -0.08 -0.04 2.71 2.77 1xjvA1 ASP 42 HB3 0.09 0.06 -0.37 -0.04 2.70 2.44 1xjvA1 TYR 43 H 0.19 0.68 0.25 -0.55 8.29 8.86 1xjvA1 TYR 43 HA -0.03 0.07 0.53 -0.75 4.56 4.38 1xjvA1 TYR 43 HB2 -0.03 0.08 -0.05 -0.04 3.06 3.02 1xjvA1 TYR 43 HB3 -0.09 0.01 -0.10 -0.04 2.98 2.76 1xjvA1 TYR 43 HD2 0.11 0.01 -0.34 -0.04 7.15 6.90 1xjvA1 TYR 43 HE2 0.17 0.03 0.00 -0.04 6.85 7.01 1xjvA1 CYS 44 H -0.30 0.61 0.37 -0.55 8.50 8.63 1xjvA1 CYS 44 HA -0.39 0.35 1.06 -0.75 4.58 4.84 1xjvA1 CYS 44 HB2 -0.15 -0.06 -0.12 -0.04 2.97 2.60 1xjvA1 CYS 44 HB3 -0.92 0.02 0.06 -0.04 2.97 2.09 1xjvA1 SER 45 H -0.44 0.57 0.30 -0.55 8.46 8.35 1xjvA1 SER 45 HA -0.10 0.34 0.70 -0.75 4.49 4.67 1xjvA1 SER 45 HB2 -0.19 -0.01 -0.15 -0.04 3.95 3.56 1xjvA1 SER 45 HB3 -0.23 -0.10 0.04 -0.04 3.93 3.60 1xjvA1 VAL 46 H 0.00 0.29 0.22 -0.55 8.24 8.20 1xjvA1 VAL 46 HA -0.07 0.32 1.06 -0.75 4.13 4.69 1xjvA1 VAL 46 HB 0.14 -0.05 0.11 -0.04 2.12 2.28 1xjvA1 VAL 46 HG13 0.14 0.00 -0.19 -0.04 0.97 0.88 1xjvA1 VAL 46 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 1xjvA1 VAL 47 H 0.03 0.65 0.32 -0.55 8.24 8.69 1xjvA1 VAL 47 HA 0.10 0.27 1.10 -0.75 4.13 4.84 1xjvA1 VAL 47 HB 0.20 -0.06 0.04 -0.04 2.12 2.26 1xjvA1 VAL 47 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.82 1xjvA1 VAL 47 HG23 0.05 0.01 -0.33 -0.04 0.95 0.64 1xjvA1 THR 48 H 0.20 0.69 0.28 -0.55 8.28 8.90 1xjvA1 THR 48 HA 0.12 0.29 1.10 -0.75 4.39 5.15 1xjvA1 THR 48 HB 0.23 -0.08 0.15 -0.04 4.32 4.59 1xjvA1 THR 48 HG23 0.08 0.01 -0.21 -0.04 1.22 1.06 1xjvA1 ILE 49 H 0.08 0.61 0.34 -0.55 8.25 8.72 1xjvA1 ILE 49 HA 0.05 0.33 1.15 -0.75 4.18 4.95 1xjvA1 ILE 49 HB -0.06 -0.07 -0.04 -0.04 1.89 1.68 1xjvA1 ILE 49 HG12 0.06 0.11 0.03 -0.04 1.49 1.65 1xjvA1 ILE 49 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.95 1xjvA1 ILE 49 HG23 -0.10 -0.00 -0.37 -0.04 0.93 0.42 1xjvA1 ILE 49 HD13 -0.08 -0.00 -0.27 -0.04 0.88 0.49 1xjvA1 VAL 50 H 0.01 0.44 0.41 -0.55 8.24 8.55 1xjvA1 VAL 50 HA -0.04 0.32 0.76 -0.75 4.13 4.42 1xjvA1 VAL 50 HB 0.10 0.01 -0.21 -0.04 2.12 1.97 1xjvA1 VAL 50 HG13 0.25 0.03 -0.07 -0.04 0.97 1.14 1xjvA1 VAL 50 HG23 0.04 0.05 -0.18 -0.04 0.95 0.81 1xjvA1 ASP 51 H -0.27 0.16 0.19 -0.55 8.40 7.93 1xjvA1 ASP 51 HA -0.62 0.25 0.81 -0.75 4.63 4.31 1xjvA1 ASP 51 HB2 -0.30 -0.03 0.25 -0.04 2.71 2.59 1xjvA1 ASP 51 HB3 -0.19 0.23 0.04 -0.04 2.70 2.75 1xjvA1 GLN 52 H -0.59 0.19 0.17 -0.55 8.47 7.70 1xjvA1 GLN 52 HA -1.54 0.17 0.40 -0.75 4.36 2.64 1xjvA1 GLN 52 HB2 -0.28 -0.06 0.11 -0.04 2.15 1.88 1xjvA1 GLN 52 HB3 -0.24 0.07 0.07 -0.04 2.02 1.87 1xjvA1 GLN 52 HG2 -0.13 0.05 0.05 -0.04 2.40 2.33 1xjvA1 GLN 52 HG3 -0.55 0.04 0.07 -0.04 2.39 1.91 1xjvA1 GLN 52 HE21 -0.14 0.01 -0.08 -0.04 6.97 6.72 1xjvA1 GLN 52 HE22 -0.07 0.06 -0.07 -0.04 7.69 7.57 1xjvA1 THR 53 H -0.28 -0.04 -0.26 -0.55 8.28 7.16 1xjvA1 THR 53 HA -0.10 0.17 0.48 -0.75 4.39 4.20 1xjvA1 THR 53 HB -0.05 0.11 0.11 -0.04 4.32 4.45 1xjvA1 THR 53 HG23 -0.09 -0.04 0.04 -0.04 1.22 1.09 1xjvA1 ASN 54 H -0.30 0.44 -0.40 -0.55 8.53 7.73 1xjvA1 ASN 54 HA 0.04 0.11 0.29 -0.75 4.76 4.45 1xjvA1 ASN 54 HB2 0.13 0.04 -0.22 -0.04 2.88 2.79 1xjvA1 ASN 54 HB3 0.06 0.13 0.13 -0.04 2.79 3.07 1xjvA1 ASN 54 HD21 0.12 -0.01 0.07 -0.04 7.03 7.17 1xjvA1 ASN 54 HD22 0.09 -0.00 0.08 -0.04 7.74 7.86 1xjvA1 VAL 55 H -0.07 -0.15 -0.43 -0.55 8.24 7.05 1xjvA1 VAL 55 HA 0.02 0.18 0.73 -0.75 4.13 4.31 1xjvA1 VAL 55 HB -0.02 -0.20 -0.20 -0.04 2.12 1.65 1xjvA1 VAL 55 HG13 0.01 0.06 -0.11 -0.04 0.97 0.90 1xjvA1 VAL 55 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.81 1xjvA1 LYS 56 H 0.03 0.15 0.18 -0.55 8.42 8.22 1xjvA1 LYS 56 HA 0.03 0.30 0.85 -0.75 4.32 4.75 1xjvA1 LYS 56 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 1xjvA1 LYS 56 HB3 0.05 -0.01 -0.02 -0.04 1.79 1.78 1xjvA1 LYS 56 HG2 0.05 0.01 0.07 -0.04 1.46 1.56 1xjvA1 LYS 56 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.45 1xjvA1 LYS 56 HD2 0.10 -0.01 -0.15 -0.04 1.69 1.59 1xjvA1 LYS 56 HD3 0.07 -0.08 -0.39 -0.04 1.68 1.24 1xjvA1 LYS 56 HE2 0.10 -0.02 -0.03 -0.04 2.99 2.99 1xjvA1 LYS 56 HE3 0.18 0.01 -0.07 -0.04 2.99 3.06 1xjvA1 LEU 57 H 0.04 0.65 0.33 -0.55 8.37 8.84 1xjvA1 LEU 57 HA 0.04 0.20 0.90 -0.75 4.35 4.74 1xjvA1 LEU 57 HB2 0.04 0.06 -0.14 -0.04 1.64 1.56 1xjvA1 LEU 57 HB3 0.05 -0.06 0.06 -0.04 1.64 1.65 1xjvA1 LEU 57 HG 0.08 -0.01 -0.44 -0.04 1.64 1.23 1xjvA1 LEU 57 HD13 0.05 0.01 -0.12 -0.04 0.93 0.83 1xjvA1 LEU 57 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.75 1xjvA1 THR 58 H 0.05 0.26 0.17 -0.55 8.28 8.21 1xjvA1 THR 58 HA 0.08 0.14 0.90 -0.75 4.39 4.76 1xjvA1 THR 58 HB 0.04 0.04 0.17 -0.04 4.32 4.52 1xjvA1 THR 58 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 1xjvA1 CYS 59 H 0.08 0.83 0.37 -0.55 8.50 9.23 1xjvA1 CYS 59 HA -0.01 0.25 1.04 -0.75 4.58 5.11 1xjvA1 CYS 59 HB2 0.09 0.00 0.12 -0.04 2.97 3.15 1xjvA1 CYS 59 HB3 -0.07 -0.02 -0.18 -0.04 2.97 2.67 1xjvA1 LEU 60 H -0.10 1.00 0.37 -0.55 8.37 9.08 1xjvA1 LEU 60 HA -0.26 0.11 0.84 -0.75 4.35 4.28 1xjvA1 LEU 60 HB2 -0.07 -0.04 0.25 -0.04 1.64 1.73 1xjvA1 LEU 60 HB3 -0.20 -0.03 0.03 -0.04 1.64 1.40 1xjvA1 LEU 60 HG -0.05 0.16 0.02 -0.04 1.64 1.72 1xjvA1 LEU 60 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 1xjvA1 LEU 60 HD23 -0.05 -0.00 -0.24 -0.04 0.89 0.56 1xjvA1 LEU 61 H -0.48 0.69 0.29 -0.55 8.37 8.33 1xjvA1 LEU 61 HA -0.51 -0.00 1.03 -0.75 4.35 4.11 1xjvA1 LEU 61 HB2 -0.42 0.03 0.13 -0.04 1.64 1.34 1xjvA1 LEU 61 HB3 -0.68 0.02 -0.03 -0.04 1.64 0.90 1xjvA1 LEU 61 HG -0.36 0.07 -0.28 -0.04 1.64 1.03 1xjvA1 LEU 61 HD13 -0.43 0.00 -0.13 -0.04 0.93 0.33 1xjvA1 LEU 61 HD23 -0.85 0.01 -0.36 -0.04 0.89 -0.35 1xjvA1 PHE 62 H -0.18 0.15 0.24 -0.55 8.34 8.00 1xjvA1 PHE 62 HA -0.14 0.42 1.10 -0.75 4.62 5.24 1xjvA1 PHE 62 HB2 -0.12 -0.02 0.07 -0.04 3.15 3.04 1xjvA1 PHE 62 HB3 -0.09 -0.05 -0.03 -0.04 3.06 2.85 1xjvA1 PHE 62 HD2 -0.13 0.07 -0.09 -0.04 7.28 7.09 1xjvA1 PHE 62 HE2 -0.11 0.01 -0.09 -0.04 7.38 7.14 1xjvA1 PHE 62 HZ -0.09 0.00 -0.09 -0.04 7.32 7.10 1xjvA1 SER 63 H 0.09 0.56 0.20 -0.55 8.46 8.77 1xjvA1 SER 63 HA 0.05 0.07 0.57 -0.75 4.49 4.43 1xjvA1 SER 63 HB2 -0.00 0.17 -0.17 -0.04 3.95 3.91 1xjvA1 SER 63 HB3 -0.01 0.07 -0.21 -0.04 3.93 3.73 1xjvA1 GLY 64 H 0.06 0.19 0.14 -0.55 8.43 8.27 1xjvA1 GLY 64 HA2 0.10 0.12 0.51 -0.51 4.01 4.22 1xjvA1 GLY 64 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 1xjvA1 ASN 65 H 0.09 0.05 -0.19 -0.55 8.53 7.93 1xjvA1 ASN 65 HA 0.15 0.23 0.97 -0.75 4.76 5.36 1xjvA1 ASN 65 HB2 0.05 -0.01 0.09 -0.04 2.88 2.96 1xjvA1 ASN 65 HB3 0.05 -0.04 -0.02 -0.04 2.79 2.73 1xjvA1 ASN 65 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 1xjvA1 ASN 65 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1xjvA1 TYR 66 H -0.02 0.23 0.10 -0.55 8.29 8.05 1xjvA1 TYR 66 HA -0.49 0.08 0.28 -0.75 4.56 3.67 1xjvA1 TYR 66 HB2 -1.06 0.04 0.09 -0.04 3.06 2.09 1xjvA1 TYR 66 HB3 -0.29 -0.05 0.11 -0.04 2.98 2.71 1xjvA1 TYR 66 HD2 -0.46 -0.04 -0.22 -0.04 7.15 6.39 1xjvA1 TYR 66 HE2 -0.03 0.12 -0.03 -0.04 6.85 6.87 1xjvA1 GLU 67 H 0.07 0.04 -0.18 -0.55 8.60 7.99 1xjvA1 GLU 67 HA -0.01 0.21 0.43 -0.75 4.29 4.16 1xjvA1 GLU 67 HB2 0.01 0.03 0.02 -0.04 2.09 2.10 1xjvA1 GLU 67 HB3 0.08 0.03 0.04 -0.04 1.99 2.10 1xjvA1 GLU 67 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 1xjvA1 GLU 67 HG3 0.02 0.06 -0.02 -0.04 2.34 2.36 1xjvA1 ALA 68 H -0.03 0.25 -0.46 -0.55 8.40 7.61 1xjvA1 ALA 68 HA -0.02 0.00 0.41 -0.75 4.34 3.98 1xjvA1 ALA 68 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1xjvA1 LEU 69 H -0.15 0.26 -0.45 -0.55 8.37 7.47 1xjvA1 LEU 69 HA -0.07 0.06 0.43 -0.75 4.35 4.01 1xjvA1 LEU 69 HB2 -0.31 0.17 -0.01 -0.04 1.64 1.45 1xjvA1 LEU 69 HB3 -0.22 0.03 -0.06 -0.04 1.64 1.35 1xjvA1 LEU 69 HG -0.13 -0.05 -0.23 -0.04 1.64 1.19 1xjvA1 LEU 69 HD13 -0.20 0.00 -0.31 -0.04 0.93 0.39 1xjvA1 LEU 69 HD23 -0.22 -0.01 -0.37 -0.04 0.89 0.26 1xjvA1 PRO 70 HA -0.09 -0.00 0.29 -0.51 4.44 4.13 1xjvA1 PRO 70 HB2 -0.04 0.00 -0.08 -0.04 2.28 2.12 1xjvA1 PRO 70 HB3 0.10 0.01 -0.12 -0.04 2.02 1.97 1xjvA1 PRO 70 HG2 0.04 0.02 -0.08 -0.04 2.03 1.96 1xjvA1 PRO 70 HG3 0.15 0.04 -0.06 -0.04 2.03 2.11 1xjvA1 PRO 70 HD2 -0.13 0.10 0.04 -0.04 3.68 3.64 1xjvA1 PRO 70 HD3 -0.08 0.10 0.09 -0.04 3.65 3.72 1xjvA1 ILE 71 H -0.21 0.14 -0.01 -0.55 8.25 7.62 1xjvA1 ILE 71 HA -0.30 0.18 0.55 -0.75 4.18 3.86 1xjvA1 ILE 71 HB -0.28 -0.03 0.09 -0.04 1.89 1.63 1xjvA1 ILE 71 HG12 -0.14 0.05 -0.07 -0.04 1.49 1.30 1xjvA1 ILE 71 HG13 -0.17 0.09 -0.04 -0.04 1.21 1.05 1xjvA1 ILE 71 HG23 -0.39 -0.01 -0.07 -0.04 0.93 0.42 1xjvA1 ILE 71 HD13 -0.12 -0.02 -0.20 -0.04 0.88 0.49 1xjvA1 ILE 72 H -0.36 0.47 -0.15 -0.55 8.25 7.67 1xjvA1 ILE 72 HA -0.44 0.06 0.63 -0.75 4.18 3.68 1xjvA1 ILE 72 HB -0.72 0.08 -0.09 -0.04 1.89 1.11 1xjvA1 ILE 72 HG12 -0.30 0.00 -0.26 -0.04 1.49 0.90 1xjvA1 ILE 72 HG13 -0.26 -0.10 -0.49 -0.04 1.21 0.32 1xjvA1 ILE 72 HG23 -1.16 -0.01 -0.30 -0.04 0.93 -0.59 1xjvA1 ILE 72 HD13 -0.17 0.01 -0.20 -0.04 0.88 0.47 1xjvA1 TYR 73 H -0.20 0.09 0.11 -0.55 8.29 7.74 1xjvA1 TYR 73 HA 0.15 0.26 0.87 -0.75 4.56 5.09 1xjvA1 TYR 73 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 1xjvA1 TYR 73 HB3 0.09 -0.01 0.01 -0.04 2.98 3.03 1xjvA1 TYR 73 HD2 0.06 0.02 -0.08 -0.04 7.15 7.11 1xjvA1 TYR 73 HE2 0.02 0.06 -0.07 -0.04 6.85 6.81 1xjvA1 LYS 74 H -0.08 0.09 0.07 -0.55 8.42 7.95 1xjvA1 LYS 74 HA 0.46 0.11 0.44 -0.75 4.32 4.58 1xjvA1 LYS 74 HB2 0.20 0.06 0.12 -0.04 1.87 2.21 1xjvA1 LYS 74 HB3 0.23 0.11 -0.23 -0.04 1.79 1.86 1xjvA1 LYS 74 HG2 0.12 -0.20 -0.12 -0.04 1.46 1.22 1xjvA1 LYS 74 HG3 0.09 0.18 -0.25 -0.04 1.46 1.44 1xjvA1 LYS 74 HD2 0.08 -0.07 -0.05 -0.04 1.69 1.61 1xjvA1 LYS 74 HD3 0.10 0.13 -0.01 -0.04 1.68 1.85 1xjvA1 LYS 74 HE2 0.11 0.06 -0.09 -0.04 2.99 3.02 1xjvA1 LYS 74 HE3 0.09 -0.12 -0.08 -0.04 2.99 2.83 1xjvA1 ASN 75 H 0.30 0.14 0.09 -0.55 8.53 8.52 1xjvA1 ASN 75 HA 0.15 0.02 0.34 -0.75 4.76 4.52 1xjvA1 ASN 75 HB2 0.16 -0.02 0.08 -0.04 2.88 3.06 1xjvA1 ASN 75 HB3 0.15 0.15 0.05 -0.04 2.79 3.09 1xjvA1 ASN 75 HD21 0.16 -0.03 0.04 -0.04 7.03 7.16 1xjvA1 ASN 75 HD22 0.17 0.00 0.04 -0.04 7.74 7.90 1xjvA1 GLY 76 H 0.08 0.69 0.32 -0.55 8.43 8.97 1xjvA1 GLY 76 HA2 0.08 0.04 0.39 -0.51 4.01 4.01 1xjvA1 GLY 76 HA3 0.07 0.15 0.78 -0.51 4.01 4.50 1xjvA1 ASP 77 H 0.00 0.38 -0.22 -0.55 8.40 8.02 1xjvA1 ASP 77 HA 0.02 0.00 0.51 -0.75 4.63 4.41 1xjvA1 ASP 77 HB2 -0.14 -0.02 0.11 -0.04 2.71 2.61 1xjvA1 ASP 77 HB3 -0.09 0.05 0.05 -0.04 2.70 2.67 1xjvA1 ILE 78 H 0.07 0.54 0.23 -0.55 8.25 8.54 1xjvA1 ILE 78 HA 0.02 0.22 1.10 -0.75 4.18 4.77 1xjvA1 ILE 78 HB 0.13 -0.02 0.03 -0.04 1.89 1.99 1xjvA1 ILE 78 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 1xjvA1 ILE 78 HG13 0.06 0.10 -0.19 -0.04 1.21 1.13 1xjvA1 ILE 78 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 1xjvA1 ILE 78 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1xjvA1 VAL 79 H -0.09 0.66 0.36 -0.55 8.24 8.61 1xjvA1 VAL 79 HA -0.12 0.39 1.26 -0.75 4.13 4.92 1xjvA1 VAL 79 HB -0.59 0.00 -0.09 -0.04 2.12 1.40 1xjvA1 VAL 79 HG13 -0.15 -0.01 -0.28 -0.04 0.97 0.49 1xjvA1 VAL 79 HG23 -0.63 -0.01 -0.20 -0.04 0.95 0.07 1xjvA1 ARG 80 H -0.28 0.57 0.38 -0.55 8.46 8.57 1xjvA1 ARG 80 HA -0.79 0.25 1.07 -0.75 4.34 4.11 1xjvA1 ARG 80 HB2 -0.93 -0.01 -0.02 -0.04 1.90 0.90 1xjvA1 ARG 80 HB3 -0.36 -0.07 0.18 -0.04 1.80 1.51 1xjvA1 ARG 80 HG2 -0.45 0.12 -0.13 -0.04 1.67 1.17 1xjvA1 ARG 80 HG3 -0.99 -0.06 -0.08 -0.04 1.67 0.50 1xjvA1 ARG 80 HD2 -0.50 -0.04 -0.13 -0.04 3.22 2.51 1xjvA1 ARG 80 HD3 -1.16 -0.01 -0.23 -0.04 3.22 1.78 1xjvA1 PHE 81 H -0.13 0.77 0.33 -0.55 8.34 8.75 1xjvA1 PHE 81 HA -0.33 0.30 1.12 -0.75 4.62 4.95 1xjvA1 PHE 81 HB2 0.04 -0.08 0.07 -0.04 3.15 3.14 1xjvA1 PHE 81 HB3 0.14 0.04 -0.11 -0.04 3.06 3.09 1xjvA1 PHE 81 HD2 -0.02 0.09 -0.20 -0.04 7.28 7.10 1xjvA1 PHE 81 HE2 0.01 0.00 -0.17 -0.04 7.38 7.18 1xjvA1 PHE 81 HZ -0.01 0.01 -0.18 -0.04 7.32 7.11 1xjvA1 HIS 82 H -0.30 0.84 0.42 -0.55 8.41 8.83 1xjvA1 HIS 82 HA -0.02 0.08 1.03 -0.75 4.63 4.96 1xjvA1 HIS 82 HB2 -0.21 0.07 0.17 -0.04 3.26 3.25 1xjvA1 HIS 82 HB3 -0.07 0.03 0.02 -0.04 3.20 3.13 1xjvA1 HIS 82 HD2 0.01 0.10 -0.17 -0.04 6.97 6.87 1xjvA1 HIS 82 HE1 -0.70 -0.04 -0.06 -0.04 7.75 6.90 1xjvA1 ARG 83 H 0.08 0.15 0.10 -0.55 8.46 8.23 1xjvA1 ARG 83 HA 0.08 0.01 0.26 -0.75 4.34 3.93 1xjvA1 ARG 83 HB2 0.07 0.13 -0.21 -0.04 1.90 1.85 1xjvA1 ARG 83 HB3 0.10 0.02 0.01 -0.04 1.80 1.88 1xjvA1 ARG 83 HG2 0.06 0.04 -0.06 -0.04 1.67 1.67 1xjvA1 ARG 83 HG3 0.06 -0.07 -0.06 -0.04 1.67 1.55 1xjvA1 ARG 83 HD2 0.04 0.08 -0.36 -0.04 3.22 2.94 1xjvA1 ARG 83 HD3 0.06 0.02 -0.10 -0.04 3.22 3.16 1xjvA1 LEU 84 H 0.14 0.69 0.12 -0.55 8.37 8.77 1xjvA1 LEU 84 HA 0.20 0.16 0.78 -0.75 4.35 4.74 1xjvA1 LEU 84 HB2 0.31 -0.03 -0.20 -0.04 1.64 1.68 1xjvA1 LEU 84 HB3 0.19 -0.04 -0.06 -0.04 1.64 1.69 1xjvA1 LEU 84 HG 0.10 0.12 -0.25 -0.04 1.64 1.57 1xjvA1 LEU 84 HD13 0.00 0.01 -0.22 -0.04 0.93 0.68 1xjvA1 LEU 84 HD23 0.26 -0.02 -0.20 -0.04 0.89 0.89 1xjvA1 LYS 85 H 0.05 0.61 0.26 -0.55 8.42 8.79 1xjvA1 LYS 85 HA 0.05 0.17 0.92 -0.75 4.32 4.71 1xjvA1 LYS 85 HB2 0.04 -0.06 0.01 -0.04 1.87 1.81 1xjvA1 LYS 85 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1xjvA1 LYS 85 HG2 0.03 0.02 -0.28 -0.04 1.46 1.19 1xjvA1 LYS 85 HG3 0.03 0.03 -0.04 -0.04 1.46 1.44 1xjvA1 LYS 85 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1xjvA1 LYS 85 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 1xjvA1 LYS 85 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1xjvA1 LYS 85 HE3 0.02 0.00 -0.05 -0.04 2.99 2.91 1xjvA1 ILE 86 H 0.04 0.86 0.44 -0.55 8.25 9.03 1xjvA1 ILE 86 HA 0.04 0.23 0.95 -0.75 4.18 4.65 1xjvA1 ILE 86 HB 0.04 0.11 0.14 -0.04 1.89 2.14 1xjvA1 ILE 86 HG12 0.06 0.02 -0.18 -0.04 1.49 1.34 1xjvA1 ILE 86 HG13 0.05 -0.06 -0.14 -0.04 1.21 1.02 1xjvA1 ILE 86 HG23 0.04 -0.06 -0.38 -0.04 0.93 0.49 1xjvA1 ILE 86 HD13 0.07 0.03 -0.29 -0.04 0.88 0.64 1xjvA1 GLN 87 H 0.04 0.73 0.36 -0.55 8.47 9.05 1xjvA1 GLN 87 HA 0.04 -0.06 0.84 -0.75 4.36 4.42 1xjvA1 GLN 87 HB2 0.05 -0.00 0.11 -0.04 2.15 2.26 1xjvA1 GLN 87 HB3 0.03 0.02 -0.11 -0.04 2.02 1.92 1xjvA1 GLN 87 HG2 0.03 0.12 -0.09 -0.04 2.40 2.42 1xjvA1 GLN 87 HG3 0.05 -0.00 -0.27 -0.04 2.39 2.13 1xjvA1 GLN 87 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 1xjvA1 GLN 87 HE22 0.02 -0.02 -0.12 -0.04 7.69 7.53 1xjvA1 VAL 88 H 0.05 0.16 0.17 -0.55 8.24 8.07 1xjvA1 VAL 88 HA 0.07 0.31 0.83 -0.75 4.13 4.58 1xjvA1 VAL 88 HB 0.03 -0.02 0.04 -0.04 2.12 2.14 1xjvA1 VAL 88 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.53 1xjvA1 VAL 88 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 1xjvA1 TYR 89 H 0.13 1.03 0.12 -0.55 8.29 9.03 1xjvA1 TYR 89 HA 0.01 0.08 0.79 -0.75 4.56 4.68 1xjvA1 TYR 89 HB2 0.02 0.01 -0.16 -0.04 3.06 2.89 1xjvA1 TYR 89 HB3 0.02 0.09 0.10 -0.04 2.98 3.14 1xjvA1 TYR 89 HD2 0.01 0.03 -0.02 -0.04 7.15 7.12 1xjvA1 TYR 89 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1xjvA1 LYS 90 H -0.24 0.17 0.07 -0.55 8.42 7.87 1xjvA1 LYS 90 HA -0.18 0.04 0.34 -0.75 4.32 3.77 1xjvA1 LYS 90 HB2 -0.14 0.24 0.25 -0.04 1.87 2.18 1xjvA1 LYS 90 HB3 -0.14 0.02 0.20 -0.04 1.79 1.82 1xjvA1 LYS 90 HG2 -0.49 -0.00 0.00 -0.04 1.46 0.93 1xjvA1 LYS 90 HG3 -1.32 -0.05 -0.31 -0.04 1.46 -0.26 1xjvA1 LYS 90 HD2 -0.15 0.00 0.01 -0.04 1.69 1.51 1xjvA1 LYS 90 HD3 -0.24 -0.01 -0.03 -0.04 1.68 1.36 1xjvA1 LYS 90 HE2 0.13 0.01 -0.05 -0.04 2.99 3.04 1xjvA1 LYS 90 HE3 -0.03 0.03 0.02 -0.04 2.99 2.98 1xjvA1 LYS 91 H -0.04 0.06 -0.12 -0.55 8.42 7.76 1xjvA1 LYS 91 HA -0.01 -0.01 0.23 -0.75 4.32 3.78 1xjvA1 LYS 91 HB2 -0.02 -0.07 -0.18 -0.04 1.87 1.55 1xjvA1 LYS 91 HB3 -0.02 0.26 0.05 -0.04 1.79 2.05 1xjvA1 LYS 91 HG2 0.00 0.01 0.15 -0.04 1.46 1.58 1xjvA1 LYS 91 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1xjvA1 LYS 91 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1xjvA1 LYS 91 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1xjvA1 LYS 91 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1xjvA1 LYS 91 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1xjvA1 GLU 92 H 0.01 0.20 -1.37 -0.55 8.60 6.90 1xjvA1 GLU 92 HA 0.03 0.13 0.86 -0.75 4.29 4.56 1xjvA1 GLU 92 HB2 0.08 0.27 0.16 -0.04 2.09 2.55 1xjvA1 GLU 92 HB3 0.06 0.04 -0.03 -0.04 1.99 2.02 1xjvA1 GLU 92 HG2 0.01 0.11 -0.03 -0.04 2.34 2.39 1xjvA1 GLU 92 HG3 0.03 -0.05 0.03 -0.04 2.34 2.32 1xjvA1 THR 93 H 0.04 0.17 0.16 -0.55 8.28 8.10 1xjvA1 THR 93 HA 0.05 0.11 0.58 -0.75 4.39 4.38 1xjvA1 THR 93 HB 0.04 0.00 -0.07 -0.04 4.32 4.25 1xjvA1 THR 93 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1xjvA1 GLN 94 H 0.05 0.78 0.45 -0.55 8.47 9.20 1xjvA1 GLN 94 HA 0.04 0.12 0.85 -0.75 4.36 4.62 1xjvA1 GLN 94 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1xjvA1 GLN 94 HB3 0.07 0.00 -0.21 -0.04 2.02 1.85 1xjvA1 GLN 94 HG2 0.02 -0.11 -0.26 -0.04 2.40 2.01 1xjvA1 GLN 94 HG3 -0.01 0.16 -0.25 -0.04 2.39 2.25 1xjvA1 GLN 94 HE21 -0.19 -0.04 -0.12 -0.04 6.97 6.58 1xjvA1 GLN 94 HE22 -0.01 -0.04 -0.19 -0.04 7.69 7.41 1xjvA1 GLY 95 H 0.03 0.60 0.30 -0.55 8.43 8.82 1xjvA1 GLY 95 HA2 0.03 0.32 0.92 -0.51 4.01 4.78 1xjvA1 GLY 95 HA3 0.05 -0.05 0.28 -0.51 4.01 3.77 1xjvA1 ILE 96 H -0.01 0.68 0.38 -0.55 8.25 8.75 1xjvA1 ILE 96 HA -0.12 0.33 0.91 -0.75 4.18 4.55 1xjvA1 ILE 96 HB -0.00 -0.02 -0.16 -0.04 1.89 1.68 1xjvA1 ILE 96 HG12 0.05 0.12 0.12 -0.04 1.49 1.73 1xjvA1 ILE 96 HG13 0.07 0.20 0.28 -0.04 1.21 1.72 1xjvA1 ILE 96 HG23 0.01 0.03 -0.11 -0.04 0.93 0.81 1xjvA1 ILE 96 HD13 0.08 -0.04 -0.01 -0.04 0.88 0.88 1xjvA1 THR 97 H -0.18 0.27 0.36 -0.55 8.28 8.19 1xjvA1 THR 97 HA -0.36 0.08 0.61 -0.75 4.39 3.96 1xjvA1 THR 97 HB -0.15 0.11 0.11 -0.04 4.32 4.35 1xjvA1 THR 97 HG23 -0.96 0.04 0.12 -0.04 1.22 0.38 1xjvA1 SER 98 H 0.11 0.37 0.41 -0.55 8.46 8.80 1xjvA1 SER 98 HA 0.03 0.11 0.82 -0.75 4.49 4.70 1xjvA1 SER 98 HB2 0.06 -0.08 -0.06 -0.04 3.95 3.83 1xjvA1 SER 98 HB3 0.09 0.20 -0.01 -0.04 3.93 4.17 1xjvA1 SER 99 H 0.04 0.10 0.15 -0.55 8.46 8.20 1xjvA1 SER 99 HA 0.05 0.00 0.47 -0.75 4.49 4.26 1xjvA1 SER 99 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 1xjvA1 SER 99 HB3 0.03 0.02 0.06 -0.04 3.93 4.01 1xjvA1 GLY 100 H 0.07 0.08 0.24 -0.55 8.43 8.27 1xjvA1 GLY 100 HA2 0.06 -0.02 0.36 -0.51 4.01 3.90 1xjvA1 GLY 100 HA3 0.06 0.07 0.50 -0.51 4.01 4.12 1xjvA1 PHE 101 H 0.18 0.29 -0.09 -0.55 8.34 8.17 1xjvA1 PHE 101 HA -0.00 0.25 0.51 -0.75 4.62 4.62 1xjvA1 PHE 101 HB2 -0.05 -0.06 0.33 -0.04 3.15 3.33 1xjvA1 PHE 101 HB3 -0.06 -0.10 0.17 -0.04 3.06 3.03 1xjvA1 PHE 101 HD2 -0.13 0.10 -0.16 -0.04 7.28 7.05 1xjvA1 PHE 101 HE2 -0.43 -0.03 -0.16 -0.04 7.38 6.71 1xjvA1 PHE 101 HZ -1.61 -0.04 -0.15 -0.04 7.32 5.48 1xjvA1 ALA 102 H -0.79 0.47 0.39 -0.55 8.40 7.92 1xjvA1 ALA 102 HA -0.31 0.13 0.76 -0.75 4.34 4.17 1xjvA1 ALA 102 HB3 -0.12 0.00 0.03 -0.04 1.41 1.28 1xjvA1 SER 103 H -0.29 0.23 0.22 -0.55 8.46 8.08 1xjvA1 SER 103 HA -0.26 0.40 1.15 -0.75 4.49 5.03 1xjvA1 SER 103 HB2 0.25 0.01 0.04 -0.04 3.95 4.21 1xjvA1 SER 103 HB3 -0.17 -0.03 -0.18 -0.04 3.93 3.50 1xjvA1 LEU 104 H -0.26 0.46 0.40 -0.55 8.37 8.42 1xjvA1 LEU 104 HA -0.51 0.31 0.92 -0.75 4.35 4.31 1xjvA1 LEU 104 HB2 -0.29 -0.09 0.11 -0.04 1.64 1.33 1xjvA1 LEU 104 HB3 -0.80 0.00 -0.02 -0.04 1.64 0.79 1xjvA1 LEU 104 HG -0.39 -0.04 -0.18 -0.04 1.64 0.98 1xjvA1 LEU 104 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 1xjvA1 LEU 104 HD23 -0.97 0.05 -0.17 -0.04 0.89 -0.23 1xjvA1 THR 105 H -0.55 0.45 0.39 -0.55 8.28 8.02 1xjvA1 THR 105 HA -0.26 0.34 1.20 -0.75 4.39 4.92 1xjvA1 THR 105 HB -0.31 0.07 0.12 -0.04 4.32 4.17 1xjvA1 THR 105 HG23 -0.20 0.01 -0.08 -0.04 1.22 0.91 1xjvA1 PHE 106 H 0.06 0.65 0.40 -0.55 8.34 8.90 1xjvA1 PHE 106 HA -0.06 0.22 0.90 -0.75 4.62 4.93 1xjvA1 PHE 106 HB2 -0.03 0.03 -0.03 -0.04 3.15 3.08 1xjvA1 PHE 106 HB3 -0.03 -0.00 0.10 -0.04 3.06 3.08 1xjvA1 PHE 106 HD2 -0.04 0.05 -0.30 -0.04 7.28 6.95 1xjvA1 PHE 106 HE2 -0.02 0.00 -0.22 -0.04 7.38 7.10 1xjvA1 PHE 106 HZ 0.13 -0.03 -0.14 -0.04 7.32 7.23 1xjvA1 GLU 107 H 0.14 0.17 0.19 -0.55 8.60 8.55 1xjvA1 GLU 107 HA 0.06 0.02 0.58 -0.75 4.29 4.20 1xjvA1 GLU 107 HB2 0.06 0.16 0.13 -0.04 2.09 2.40 1xjvA1 GLU 107 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 1xjvA1 GLU 107 HG2 0.06 -0.02 0.07 -0.04 2.34 2.41 1xjvA1 GLU 107 HG3 0.06 -0.00 0.10 -0.04 2.34 2.47 1xjvA1 GLY 108 H 0.05 0.11 0.09 -0.55 8.43 8.12 1xjvA1 GLY 108 HA2 0.04 0.13 0.68 -0.51 4.01 4.35 1xjvA1 GLY 108 HA3 0.05 0.44 0.33 -0.51 4.01 4.32 1xjvA1 THR 109 H 0.03 -0.01 -0.14 -0.55 8.28 7.62 1xjvA1 THR 109 HA 0.02 0.17 0.68 -0.75 4.39 4.50 1xjvA1 THR 109 HB 0.01 0.09 -0.03 -0.04 4.32 4.35 1xjvA1 THR 109 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1xjvA1 LEU 110 H 0.01 0.16 0.13 -0.55 8.37 8.11 1xjvA1 LEU 110 HA -0.00 0.01 0.34 -0.75 4.35 3.95 1xjvA1 LEU 110 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1xjvA1 LEU 110 HB3 -0.00 0.00 -0.04 -0.04 1.64 1.56 1xjvA1 LEU 110 HG 0.00 0.09 0.01 -0.04 1.64 1.71 1xjvA1 LEU 110 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1xjvA1 LEU 110 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.68 1xjvA1 GLY 111 H -0.00 0.12 0.13 -0.55 8.43 8.13 1xjvA1 GLY 111 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1xjvA1 GLY 111 HA3 0.00 0.08 0.46 -0.51 4.01 4.05 1xjvA1 ALA 112 H 0.01 0.35 -0.46 -0.55 8.40 7.74 1xjvA1 ALA 112 HA 0.02 0.05 0.41 -0.75 4.34 4.06 1xjvA1 ALA 112 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 1xjvA1 PRO 113 HA 0.05 0.04 0.40 -0.51 4.44 4.41 1xjvA1 PRO 113 HB2 0.05 -0.03 -0.00 -0.04 2.28 2.26 1xjvA1 PRO 113 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1xjvA1 PRO 113 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1xjvA1 PRO 113 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1xjvA1 PRO 113 HD2 0.03 0.04 0.20 -0.04 3.68 3.90 1xjvA1 PRO 113 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1xjvA1 ILE 114 H 0.07 0.15 0.08 -0.55 8.25 8.01 1xjvA1 ILE 114 HA 0.10 0.15 0.83 -0.75 4.18 4.50 1xjvA1 ILE 114 HB -0.13 -0.04 0.19 -0.04 1.89 1.87 1xjvA1 ILE 114 HG12 -0.15 0.07 -0.08 -0.04 1.49 1.28 1xjvA1 ILE 114 HG13 -0.08 0.13 -0.16 -0.04 1.21 1.07 1xjvA1 ILE 114 HG23 -0.25 -0.02 -0.09 -0.04 0.93 0.54 1xjvA1 ILE 114 HD13 -0.34 -0.03 -0.01 -0.04 0.88 0.46 1xjvA1 ILE 115 H 0.17 0.24 -0.07 -0.55 8.25 8.04 1xjvA1 ILE 115 HA 0.10 0.21 0.87 -0.75 4.18 4.60 1xjvA1 ILE 115 HB 0.04 -0.03 0.09 -0.04 1.89 1.94 1xjvA1 ILE 115 HG12 0.08 0.07 -0.14 -0.04 1.49 1.47 1xjvA1 ILE 115 HG13 0.08 -0.19 -0.56 -0.04 1.21 0.50 1xjvA1 ILE 115 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1xjvA1 ILE 115 HD13 0.04 0.00 -0.05 -0.04 0.88 0.84 1xjvA1 PRO 116 HA -1.03 0.17 0.49 -0.51 4.44 3.56 1xjvA1 PRO 116 HB2 -0.78 0.03 -0.07 -0.04 2.28 1.42 1xjvA1 PRO 116 HB3 -0.65 -0.03 -0.00 -0.04 2.02 1.29 1xjvA1 PRO 116 HG2 -0.25 0.05 0.09 -0.04 2.03 1.87 1xjvA1 PRO 116 HG3 -0.94 0.01 0.01 -0.04 2.03 1.07 1xjvA1 PRO 116 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 1xjvA1 PRO 116 HD3 -0.06 0.11 -0.02 -0.04 3.65 3.64 1xjvA1 ARG 117 H -0.59 0.46 0.46 -0.55 8.46 8.25 1xjvA1 ARG 117 HA -0.22 0.15 0.91 -0.75 4.34 4.43 1xjvA1 ARG 117 HB2 -0.28 -0.06 0.25 -0.04 1.90 1.77 1xjvA1 ARG 117 HB3 -0.17 -0.02 0.08 -0.04 1.80 1.65 1xjvA1 ARG 117 HG2 -0.09 0.00 -0.07 -0.04 1.67 1.48 1xjvA1 ARG 117 HG3 -0.17 0.21 0.11 -0.04 1.67 1.77 1xjvA1 ARG 117 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.21 1xjvA1 ARG 117 HD3 0.09 -0.06 -0.02 -0.04 3.22 3.18 1xjvA1 THR 118 H -0.22 0.39 0.23 -0.55 8.28 8.13 1xjvA1 THR 118 HA -0.24 0.10 0.60 -0.75 4.39 4.10 1xjvA1 THR 118 HB -0.51 0.14 0.01 -0.04 4.32 3.92 1xjvA1 THR 118 HG23 -0.67 0.02 -0.24 -0.04 1.22 0.29 1xjvA1 SER 119 H -0.13 0.22 0.17 -0.55 8.46 8.18 1xjvA1 SER 119 HA -0.05 0.17 0.73 -0.75 4.49 4.58 1xjvA1 SER 119 HB2 -0.02 -0.10 0.00 -0.04 3.95 3.80 1xjvA1 SER 119 HB3 -0.04 0.14 -0.01 -0.04 3.93 3.98 1xjvA1 SER 120 H -0.11 0.02 -0.10 -0.55 8.46 7.72 1xjvA1 SER 120 HA 0.03 -0.01 0.42 -0.75 4.49 4.18 1xjvA1 SER 120 HB2 -0.03 0.00 -0.07 -0.04 3.95 3.82 1xjvA1 SER 120 HB3 0.13 0.13 -0.08 -0.04 3.93 4.07 1xjvA1 LYS 121 H 0.07 0.06 0.19 -0.55 8.42 8.19 1xjvA1 LYS 121 HA -0.07 0.15 0.50 -0.75 4.32 4.15 1xjvA1 LYS 121 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1xjvA1 LYS 121 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.82 1xjvA1 LYS 121 HG2 -0.94 -0.01 -0.13 -0.04 1.46 0.34 1xjvA1 LYS 121 HG3 -0.25 0.03 0.06 -0.04 1.46 1.26 1xjvA1 LYS 121 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1xjvA1 LYS 121 HD3 0.10 -0.02 0.00 -0.04 1.68 1.71 1xjvA1 LYS 121 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1xjvA1 LYS 121 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1xjvA1 TYR 122 H 0.21 0.06 0.00 -0.55 8.29 8.01 1xjvA1 TYR 122 HA -0.02 0.22 0.87 -0.75 4.56 4.88 1xjvA1 TYR 122 HB2 0.05 -0.03 0.06 -0.04 3.06 3.10 1xjvA1 TYR 122 HB3 0.03 0.01 -0.04 -0.04 2.98 2.93 1xjvA1 TYR 122 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.08 1xjvA1 TYR 122 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1xjvA1 PHE 123 H -0.17 0.30 0.06 -0.55 8.34 7.97 1xjvA1 PHE 123 HA 0.11 0.04 0.48 -0.75 4.62 4.50 1xjvA1 PHE 123 HB2 -0.02 0.01 -0.04 -0.04 3.15 3.06 1xjvA1 PHE 123 HB3 -0.01 0.08 -0.34 -0.04 3.06 2.75 1xjvA1 PHE 123 HD2 -0.01 0.12 -0.53 -0.04 7.28 6.81 1xjvA1 PHE 123 HE2 -0.25 0.02 -0.14 -0.04 7.38 6.98 1xjvA1 PHE 123 HZ -0.21 0.03 -0.07 -0.04 7.32 7.02 1xjvA1 ASN 124 H 0.29 0.13 0.06 -0.55 8.53 8.46 1xjvA1 ASN 124 HA 0.19 0.08 0.52 -0.75 4.76 4.79 1xjvA1 ASN 124 HB2 0.36 0.03 0.04 -0.04 2.88 3.26 1xjvA1 ASN 124 HB3 0.24 0.00 0.06 -0.04 2.79 3.05 1xjvA1 ASN 124 HD21 0.23 0.02 -0.06 -0.04 7.03 7.18 1xjvA1 ASN 124 HD22 0.26 0.03 -0.04 -0.04 7.74 7.95 1xjvA1 PHE 125 H 0.24 0.23 0.08 -0.55 8.34 8.33 1xjvA1 PHE 125 HA 0.24 0.04 0.60 -0.75 4.62 4.75 1xjvA1 PHE 125 HB2 0.41 0.11 -0.29 -0.04 3.15 3.34 1xjvA1 PHE 125 HB3 0.10 0.01 0.09 -0.04 3.06 3.23 1xjvA1 PHE 125 HD2 0.24 -0.00 0.01 -0.04 7.28 7.49 1xjvA1 PHE 125 HE2 0.30 0.00 -0.08 -0.04 7.38 7.56 1xjvA1 PHE 125 HZ 0.27 0.04 -0.09 -0.04 7.32 7.49 1xjvA1 THR 126 H 0.02 0.08 0.09 -0.55 8.28 7.93 1xjvA1 THR 126 HA -0.11 0.38 1.05 -0.75 4.39 4.95 1xjvA1 THR 126 HB -0.00 -0.06 0.23 -0.04 4.32 4.45 1xjvA1 THR 126 HG23 0.11 0.05 -0.12 -0.04 1.22 1.21 1xjvA1 THR 127 H -0.08 0.25 0.20 -0.55 8.28 8.10 1xjvA1 THR 127 HA -0.19 0.15 0.49 -0.75 4.39 4.09 1xjvA1 THR 127 HB -0.11 0.08 0.15 -0.04 4.32 4.40 1xjvA1 THR 127 HG23 -0.04 0.02 0.07 -0.04 1.22 1.23 1xjvA1 GLU 128 H -0.02 0.08 -0.13 -0.55 8.60 7.98 1xjvA1 GLU 128 HA -0.03 0.12 0.39 -0.75 4.29 4.02 1xjvA1 GLU 128 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 1xjvA1 GLU 128 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 1xjvA1 GLU 128 HG2 0.14 0.08 -0.02 -0.04 2.34 2.50 1xjvA1 GLU 128 HG3 0.04 -0.01 -0.16 -0.04 2.34 2.18 1xjvA1 ASP 129 H -0.03 0.09 -0.42 -0.55 8.40 7.50 1xjvA1 ASP 129 HA -0.08 0.08 0.41 -0.75 4.63 4.28 1xjvA1 ASP 129 HB2 -0.10 0.21 0.11 -0.04 2.71 2.89 1xjvA1 ASP 129 HB3 0.33 0.07 -0.04 -0.04 2.70 3.02 1xjvA1 HIS 130 H -0.03 0.28 -0.19 -0.55 8.41 7.92 1xjvA1 HIS 130 HA -0.16 0.07 0.38 -0.75 4.63 4.17 1xjvA1 HIS 130 HB2 -0.16 0.03 0.23 -0.04 3.26 3.32 1xjvA1 HIS 130 HB3 -0.11 0.02 -0.02 -0.04 3.20 3.05 1xjvA1 HIS 130 HD2 -0.04 -0.00 0.00 -0.04 6.97 6.89 1xjvA1 HIS 130 HE1 0.22 0.08 0.01 -0.04 7.75 8.02 1xjvA1 LYS 131 H -0.04 0.45 -0.16 -0.55 8.42 8.11 1xjvA1 LYS 131 HA -0.06 0.03 0.39 -0.75 4.32 3.93 1xjvA1 LYS 131 HB2 -0.08 0.09 0.11 -0.04 1.87 1.95 1xjvA1 LYS 131 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 1xjvA1 LYS 131 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 1xjvA1 LYS 131 HG3 -0.03 0.29 0.10 -0.04 1.46 1.78 1xjvA1 LYS 131 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.54 1xjvA1 LYS 131 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1xjvA1 LYS 131 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1xjvA1 LYS 131 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1xjvA1 MET 132 H -0.25 0.48 -0.21 -0.55 8.47 7.95 1xjvA1 MET 132 HA -0.32 -0.00 0.39 -0.75 4.52 3.83 1xjvA1 MET 132 HB2 -0.91 0.10 0.15 -0.04 2.15 1.45 1xjvA1 MET 132 HB3 -1.35 -0.05 -0.03 -0.04 2.03 0.56 1xjvA1 MET 132 HG2 -0.26 0.20 0.09 -0.04 2.63 2.62 1xjvA1 MET 132 HG3 -0.48 -0.08 -0.06 -0.04 2.56 1.90 1xjvA1 MET 132 HE3 -0.14 -0.01 -0.06 -0.04 2.10 1.85 1xjvA1 VAL 133 H -0.42 0.61 -0.16 -0.55 8.24 7.72 1xjvA1 VAL 133 HA -0.30 0.02 0.41 -0.75 4.13 3.50 1xjvA1 VAL 133 HB -0.43 0.10 0.14 -0.04 2.12 1.89 1xjvA1 VAL 133 HG13 -0.33 -0.01 -0.18 -0.04 0.97 0.41 1xjvA1 VAL 133 HG23 -0.89 0.02 -0.06 -0.04 0.95 -0.02 1xjvA1 GLU 134 H -0.19 0.63 -0.05 -0.55 8.60 8.45 1xjvA1 GLU 134 HA -0.08 0.02 0.39 -0.75 4.29 3.87 1xjvA1 GLU 134 HB2 -0.07 0.07 0.13 -0.04 2.09 2.17 1xjvA1 GLU 134 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 1xjvA1 GLU 134 HG2 -0.08 -0.03 0.03 -0.04 2.34 2.21 1xjvA1 GLU 134 HG3 -0.13 0.40 0.14 -0.04 2.34 2.71 1xjvA1 ALA 135 H -0.12 0.58 -0.26 -0.55 8.40 8.05 1xjvA1 ALA 135 HA -0.01 0.00 0.43 -0.75 4.34 4.01 1xjvA1 ALA 135 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1xjvA1 LEU 136 H -0.10 0.48 -0.20 -0.55 8.37 8.01 1xjvA1 LEU 136 HA 0.09 -0.03 0.56 -0.75 4.35 4.21 1xjvA1 LEU 136 HB2 -0.06 0.17 0.16 -0.04 1.64 1.87 1xjvA1 LEU 136 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.62 1xjvA1 LEU 136 HG -0.15 0.07 0.02 -0.04 1.64 1.54 1xjvA1 LEU 136 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1xjvA1 LEU 136 HD23 -0.17 -0.02 0.05 -0.04 0.89 0.70 1xjvA1 ARG 137 H -0.00 0.49 -0.15 -0.55 8.46 8.24 1xjvA1 ARG 137 HA 0.07 0.18 0.47 -0.75 4.34 4.30 1xjvA1 ARG 137 HB2 -0.01 0.06 0.10 -0.04 1.90 2.02 1xjvA1 ARG 137 HB3 0.01 -0.12 -0.15 -0.04 1.80 1.51 1xjvA1 ARG 137 HG2 0.01 0.14 -0.24 -0.04 1.67 1.54 1xjvA1 ARG 137 HG3 -0.03 0.10 -0.05 -0.04 1.67 1.65 1xjvA1 ARG 137 HD2 -0.06 -0.10 -0.19 -0.04 3.22 2.83 1xjvA1 ARG 137 HD3 -0.01 -0.09 -0.37 -0.04 3.22 2.71 1xjvA1 VAL 138 H 0.05 0.49 -0.17 -0.55 8.24 8.07 1xjvA1 VAL 138 HA 0.03 0.02 0.42 -0.75 4.13 3.85 1xjvA1 VAL 138 HB 0.08 0.10 0.16 -0.04 2.12 2.41 1xjvA1 VAL 138 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 1xjvA1 VAL 138 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 1xjvA1 TRP 139 H 0.28 0.43 -0.19 -0.55 7.97 7.94 1xjvA1 TRP 139 HA 0.14 0.03 0.41 -0.75 4.62 4.45 1xjvA1 TRP 139 HB2 0.03 0.01 0.14 -0.04 3.23 3.36 1xjvA1 TRP 139 HB3 0.02 0.09 0.17 -0.04 3.23 3.46 1xjvA1 TRP 139 HD1 -0.06 -0.00 0.05 -0.04 7.22 7.17 1xjvA1 TRP 139 HE1 -0.65 0.07 0.03 -0.04 10.20 9.61 1xjvA1 TRP 139 HE3 0.03 0.12 -0.15 -0.04 7.59 7.55 1xjvA1 TRP 139 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.36 1xjvA1 TRP 139 HZ3 0.03 0.02 -0.16 -0.04 7.13 6.99 1xjvA1 TRP 139 HH2 0.03 0.00 -0.10 -0.04 7.19 7.08 1xjvA1 ALA 140 H 0.31 0.66 -0.16 -0.55 8.40 8.65 1xjvA1 ALA 140 HA -0.39 -0.01 0.26 -0.75 4.34 3.44 1xjvA1 ALA 140 HB3 0.17 0.03 0.07 -0.04 1.41 1.64 1xjvA1 SER 141 H -0.02 0.53 -0.25 -0.55 8.46 8.18 1xjvA1 SER 141 HA -0.06 -0.01 0.33 -0.75 4.49 4.00 1xjvA1 SER 141 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.89 1xjvA1 SER 141 HB3 -0.02 0.05 0.17 -0.04 3.93 4.09 1xjvA1 THR 142 H -0.24 0.23 -0.64 -0.55 8.28 7.08 1xjvA1 THR 142 HA -0.22 0.16 1.00 -0.75 4.39 4.57 1xjvA1 THR 142 HB -0.19 -0.02 -0.04 -0.04 4.32 4.03 1xjvA1 THR 142 HG23 -0.27 0.05 0.06 -0.04 1.22 1.02 1xjvA1 HIS 143 H -0.77 1.14 0.31 -0.55 8.41 8.53 1xjvA1 HIS 143 HA -0.41 0.15 0.79 -0.75 4.63 4.41 1xjvA1 HIS 143 HB2 -3.10 0.00 0.04 -0.04 3.26 0.16 1xjvA1 HIS 143 HB3 -0.70 -0.04 0.19 -0.04 3.20 2.61 1xjvA1 HIS 143 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 1xjvA1 HIS 143 HE1 0.07 -0.04 0.01 -0.04 7.75 7.74 1xjvA1 MET 144 H -0.31 0.17 -0.69 -0.55 8.47 7.08 1xjvA1 MET 144 HA -0.11 -0.02 0.23 -0.75 4.52 3.86 1xjvA1 MET 144 HB2 -0.14 0.38 0.44 -0.04 2.15 2.78 1xjvA1 MET 144 HB3 -0.34 -0.13 -0.40 -0.04 2.03 1.12 1xjvA1 MET 144 HG2 0.02 0.01 0.17 -0.04 2.63 2.79 1xjvA1 MET 144 HG3 0.06 -0.03 0.04 -0.04 2.56 2.59 1xjvA1 MET 144 HE3 0.14 0.00 0.00 -0.04 2.10 2.21 1xjvA1 SER 145 H -0.09 0.13 -0.03 -0.55 8.46 7.94 1xjvA1 SER 145 HA -0.02 -0.01 0.17 -0.75 4.49 3.88 1xjvA1 SER 145 HB2 0.01 0.37 0.67 -0.04 3.95 4.96 1xjvA1 SER 145 HB3 0.03 -0.08 0.10 -0.04 3.93 3.93 1xjvA1 THR 149 HA 0.03 -0.08 0.20 -0.75 4.39 3.79 1xjvA1 THR 149 HB 0.05 -0.01 0.11 -0.04 4.32 4.44 1xjvA1 THR 149 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1xjvA1 LEU 150 H 0.03 0.19 0.03 -0.55 8.37 8.07 1xjvA1 LEU 150 HA 0.06 0.11 0.76 -0.75 4.35 4.52 1xjvA1 LEU 150 HB2 0.02 0.05 -0.16 -0.04 1.64 1.51 1xjvA1 LEU 150 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1xjvA1 LEU 150 HG 0.03 0.02 0.05 -0.04 1.64 1.70 1xjvA1 LEU 150 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.84 1xjvA1 LEU 150 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 1xjvA1 LEU 151 H 0.11 0.18 0.10 -0.55 8.37 8.21 1xjvA1 LEU 151 HA 0.03 0.04 0.53 -0.75 4.35 4.19 1xjvA1 LEU 151 HB2 0.09 -0.01 0.06 -0.04 1.64 1.73 1xjvA1 LEU 151 HB3 0.20 0.01 0.07 -0.04 1.64 1.88 1xjvA1 LEU 151 HG -0.13 0.12 -0.31 -0.04 1.64 1.29 1xjvA1 LEU 151 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.79 1xjvA1 LEU 151 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 1xjvA1 LYS 152 H 0.00 0.12 0.18 -0.55 8.42 8.17 1xjvA1 LYS 152 HA 0.03 0.18 0.63 -0.75 4.32 4.40 1xjvA1 LYS 152 HB2 -0.01 0.01 0.09 -0.04 1.87 1.91 1xjvA1 LYS 152 HB3 -0.01 -0.11 0.03 -0.04 1.79 1.66 1xjvA1 LYS 152 HG2 -0.01 0.10 0.01 -0.04 1.46 1.52 1xjvA1 LYS 152 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1xjvA1 LYS 152 HD2 -0.03 -0.10 0.04 -0.04 1.69 1.56 1xjvA1 LYS 152 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.62 1xjvA1 LYS 152 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1xjvA1 LYS 152 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 1xjvA1 LEU 153 H 0.03 0.16 0.08 -0.55 8.37 8.10 1xjvA1 LEU 153 HA 0.04 0.09 0.27 -0.75 4.35 4.00 1xjvA1 LEU 153 HB2 0.04 0.01 -0.04 -0.04 1.64 1.60 1xjvA1 LEU 153 HB3 0.06 0.05 -0.14 -0.04 1.64 1.57 1xjvA1 LEU 153 HG 0.07 -0.02 0.01 -0.04 1.64 1.65 1xjvA1 LEU 153 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1xjvA1 LEU 153 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1xjvA1 CYS 154 H -0.00 -0.02 -0.41 -0.55 8.50 7.53 1xjvA1 CYS 154 HA -0.01 0.36 0.28 -0.75 4.58 4.46 1xjvA1 CYS 154 HB2 -0.02 0.05 0.08 -0.04 2.97 3.03 1xjvA1 CYS 154 HB3 -0.01 -0.09 0.04 -0.04 2.97 2.88 1xjvA1 ASP 155 H -0.04 0.36 -0.63 -0.55 8.40 7.54 1xjvA1 ASP 155 HA -0.05 0.26 0.94 -0.75 4.63 5.04 1xjvA1 ASP 155 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.63 1xjvA1 ASP 155 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.68 1xjvA1 VAL 156 H -0.09 0.32 -0.17 -0.55 8.24 7.76 1xjvA1 VAL 156 HA -0.28 -0.02 0.30 -0.75 4.13 3.38 1xjvA1 VAL 156 HB -0.30 0.02 -0.05 -0.04 2.12 1.75 1xjvA1 VAL 156 HG13 -0.56 -0.01 -0.10 -0.04 0.97 0.26 1xjvA1 VAL 156 HG23 0.06 0.08 -0.08 -0.04 0.95 0.97 1xjvA1 GLN 157 H -0.15 0.05 0.08 -0.55 8.47 7.91 1xjvA1 GLN 157 HA -0.02 0.23 0.69 -0.75 4.36 4.51 1xjvA1 GLN 157 HB2 -0.05 -0.05 -0.03 -0.04 2.15 1.97 1xjvA1 GLN 157 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.97 1xjvA1 GLN 157 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.33 1xjvA1 GLN 157 HG3 -0.05 0.11 -0.12 -0.04 2.39 2.29 1xjvA1 GLN 157 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 1xjvA1 GLN 157 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 1xjvA1 PRO 158 HA -0.11 0.04 0.28 -0.51 4.44 4.14 1xjvA1 PRO 158 HB2 -0.07 0.01 0.04 -0.04 2.28 2.22 1xjvA1 PRO 158 HB3 -0.13 -0.01 0.05 -0.04 2.02 1.89 1xjvA1 PRO 158 HG2 0.04 0.04 0.06 -0.04 2.03 2.12 1xjvA1 PRO 158 HG3 0.17 0.06 0.05 -0.04 2.03 2.26 1xjvA1 PRO 158 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 1xjvA1 PRO 158 HD3 0.06 0.21 0.19 -0.04 3.65 4.07 1xjvA1 MET 159 H -0.09 0.12 -0.31 -0.55 8.47 7.65 1xjvA1 MET 159 HA -0.27 0.46 0.72 -0.75 4.52 4.68 1xjvA1 MET 159 HB2 -0.15 -0.07 -0.10 -0.04 2.15 1.80 1xjvA1 MET 159 HB3 -0.08 -0.06 0.15 -0.04 2.03 2.00 1xjvA1 MET 159 HG2 -0.00 -0.06 -0.08 -0.04 2.63 2.45 1xjvA1 MET 159 HG3 -0.29 0.29 0.20 -0.04 2.56 2.72 1xjvA1 MET 159 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 1xjvA1 GLN 160 H -0.18 0.33 0.23 -0.55 8.47 8.30 1xjvA1 GLN 160 HA 0.02 0.09 0.59 -0.75 4.36 4.31 1xjvA1 GLN 160 HB2 0.07 0.03 0.15 -0.04 2.15 2.36 1xjvA1 GLN 160 HB3 -0.01 0.02 -0.24 -0.04 2.02 1.75 1xjvA1 GLN 160 HG2 -0.09 0.05 -0.12 -0.04 2.40 2.20 1xjvA1 GLN 160 HG3 0.08 0.03 -0.49 -0.04 2.39 1.97 1xjvA1 GLN 160 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 1xjvA1 GLN 160 HE22 0.10 0.19 -0.02 -0.04 7.69 7.92 1xjvA1 TYR 161 H 0.25 0.17 0.22 -0.55 8.29 8.38 1xjvA1 TYR 161 HA 0.28 0.46 0.93 -0.75 4.56 5.47 1xjvA1 TYR 161 HB2 0.05 -0.06 0.13 -0.04 3.06 3.14 1xjvA1 TYR 161 HB3 0.08 -0.00 0.02 -0.04 2.98 3.03 1xjvA1 TYR 161 HD2 0.01 0.11 -0.11 -0.04 7.15 7.12 1xjvA1 TYR 161 HE2 -0.17 -0.01 -0.04 -0.04 6.85 6.58 1xjvA1 PHE 162 H 0.26 0.64 0.29 -0.55 8.34 8.98 1xjvA1 PHE 162 HA 0.14 0.09 0.52 -0.75 4.62 4.61 1xjvA1 PHE 162 HB2 0.09 -0.02 0.09 -0.04 3.15 3.27 1xjvA1 PHE 162 HB3 0.10 0.08 -0.31 -0.04 3.06 2.89 1xjvA1 PHE 162 HD2 0.08 0.08 -0.27 -0.04 7.28 7.13 1xjvA1 PHE 162 HE2 0.15 0.02 -0.24 -0.04 7.38 7.26 1xjvA1 PHE 162 HZ 0.21 -0.02 -0.19 -0.04 7.32 7.28 1xjvA1 ASP 163 H 0.19 0.20 0.19 -0.55 8.40 8.43 1xjvA1 ASP 163 HA -0.18 0.28 1.04 -0.75 4.63 5.01 1xjvA1 ASP 163 HB2 0.07 0.01 0.16 -0.04 2.71 2.91 1xjvA1 ASP 163 HB3 -0.13 0.06 -0.05 -0.04 2.70 2.53 1xjvA1 LEU 164 H -0.33 0.61 0.26 -0.55 8.37 8.37 1xjvA1 LEU 164 HA 0.02 0.23 0.96 -0.75 4.35 4.81 1xjvA1 LEU 164 HB2 -0.43 0.02 -0.11 -0.04 1.64 1.08 1xjvA1 LEU 164 HB3 -0.24 -0.05 0.11 -0.04 1.64 1.42 1xjvA1 LEU 164 HG -0.03 -0.02 -0.58 -0.04 1.64 0.97 1xjvA1 LEU 164 HD13 0.18 -0.00 -0.07 -0.04 0.93 1.00 1xjvA1 LEU 164 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.61 1xjvA1 THR 165 H 0.01 0.24 0.18 -0.55 8.28 8.15 1xjvA1 THR 165 HA -0.06 0.28 0.98 -0.75 4.39 4.84 1xjvA1 THR 165 HB -0.02 -0.01 0.15 -0.04 4.32 4.40 1xjvA1 THR 165 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 1xjvA1 CYS 166 H 0.01 0.63 0.38 -0.55 8.50 8.98 1xjvA1 CYS 166 HA -0.01 0.15 0.73 -0.75 4.58 4.70 1xjvA1 CYS 166 HB2 0.05 0.00 0.12 -0.04 2.97 3.09 1xjvA1 CYS 166 HB3 0.00 0.03 -0.36 -0.04 2.97 2.60 1xjvA1 GLN 167 H 0.09 0.58 0.39 -0.55 8.47 8.99 1xjvA1 GLN 167 HA -0.01 0.23 1.07 -0.75 4.36 4.90 1xjvA1 GLN 167 HB2 0.25 -0.02 -0.03 -0.04 2.15 2.31 1xjvA1 GLN 167 HB3 0.28 -0.05 0.06 -0.04 2.02 2.27 1xjvA1 GLN 167 HG2 0.06 0.04 -0.32 -0.04 2.40 2.13 1xjvA1 GLN 167 HG3 -0.50 0.18 -0.14 -0.04 2.39 1.90 1xjvA1 GLN 167 HE21 0.14 -0.08 0.00 -0.04 6.97 7.00 1xjvA1 GLN 167 HE22 -0.20 0.29 0.11 -0.04 7.69 7.85 1xjvA1 LEU 168 H -0.08 0.71 0.21 -0.55 8.37 8.66 1xjvA1 LEU 168 HA 0.03 0.11 0.75 -0.75 4.35 4.48 1xjvA1 LEU 168 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.54 1xjvA1 LEU 168 HB3 -0.05 0.00 0.14 -0.04 1.64 1.69 1xjvA1 LEU 168 HG -0.01 -0.09 -0.33 -0.04 1.64 1.18 1xjvA1 LEU 168 HD13 0.02 0.07 -0.00 -0.04 0.93 0.97 1xjvA1 LEU 168 HD23 0.00 0.03 -0.35 -0.04 0.89 0.54 1xjvA1 LEU 169 H -0.01 0.73 0.49 -0.55 8.37 9.03 1xjvA1 LEU 169 HA -0.05 0.12 0.98 -0.75 4.35 4.64 1xjvA1 LEU 169 HB2 -0.18 0.08 -0.03 -0.04 1.64 1.48 1xjvA1 LEU 169 HB3 -0.24 -0.08 -0.04 -0.04 1.64 1.25 1xjvA1 LEU 169 HG -0.13 0.04 -0.24 -0.04 1.64 1.28 1xjvA1 LEU 169 HD13 -1.15 0.00 -0.19 -0.04 0.93 -0.45 1xjvA1 LEU 169 HD23 -0.20 0.00 -0.10 -0.04 0.89 0.56 1xjvA1 GLY 170 H -0.05 0.38 0.37 -0.55 8.43 8.58 1xjvA1 GLY 170 HA2 -0.04 0.39 0.93 -0.51 4.01 4.79 1xjvA1 GLY 170 HA3 -0.07 -0.03 0.29 -0.51 4.01 3.70 1xjvA1 LYS 171 H -0.02 0.53 0.40 -0.55 8.42 8.78 1xjvA1 LYS 171 HA 0.02 0.32 1.07 -0.75 4.32 4.97 1xjvA1 LYS 171 HB2 0.11 -0.06 0.12 -0.04 1.87 2.00 1xjvA1 LYS 171 HB3 0.41 0.01 0.05 -0.04 1.79 2.22 1xjvA1 LYS 171 HG2 0.10 -0.00 -0.32 -0.04 1.46 1.18 1xjvA1 LYS 171 HG3 0.07 -0.05 -0.14 -0.04 1.46 1.29 1xjvA1 LYS 171 HD2 0.23 0.01 -0.04 -0.04 1.69 1.84 1xjvA1 LYS 171 HD3 0.05 -0.00 -0.13 -0.04 1.68 1.56 1xjvA1 LYS 171 HE2 0.26 -0.17 -0.01 -0.04 2.99 3.03 1xjvA1 LYS 171 HE3 -0.02 0.07 0.03 -0.04 2.99 3.03 1xjvA1 ALA 172 H -0.65 0.51 0.23 -0.55 8.40 7.95 1xjvA1 ALA 172 HA -0.25 0.19 0.59 -0.75 4.34 4.12 1xjvA1 ALA 172 HB3 -0.24 0.00 -0.11 -0.04 1.41 1.02 1xjvA1 GLU 173 H -0.22 0.19 0.13 -0.55 8.60 8.15 1xjvA1 GLU 173 HA -0.30 0.04 0.57 -0.75 4.29 3.85 1xjvA1 GLU 173 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 1xjvA1 GLU 173 HB3 0.02 -0.06 0.05 -0.04 1.99 1.95 1xjvA1 GLU 173 HG2 0.14 0.04 0.08 -0.04 2.34 2.56 1xjvA1 GLU 173 HG3 0.08 0.03 0.05 -0.04 2.34 2.46 1xjvA1 VAL 174 H -0.06 0.04 0.24 -0.55 8.24 7.92 1xjvA1 VAL 174 HA -0.12 0.27 0.93 -0.75 4.13 4.46 1xjvA1 VAL 174 HB -0.08 -0.01 -0.04 -0.04 2.12 1.95 1xjvA1 VAL 174 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.70 1xjvA1 VAL 174 HG23 -0.24 0.03 -0.28 -0.04 0.95 0.41 1xjvA1 ASP 175 H 0.01 0.18 0.22 -0.55 8.40 8.26 1xjvA1 ASP 175 HA 0.02 0.22 0.64 -0.75 4.63 4.75 1xjvA1 ASP 175 HB2 0.03 0.03 0.23 -0.04 2.71 2.96 1xjvA1 ASP 175 HB3 0.01 0.17 -0.13 -0.04 2.70 2.71 1xjvA1 GLY 176 H 0.06 0.09 0.16 -0.55 8.43 8.19 1xjvA1 GLY 176 HA2 0.09 0.06 0.42 -0.51 4.01 4.07 1xjvA1 GLY 176 HA3 0.06 0.16 0.43 -0.51 4.01 4.16 1xjvA1 ALA 177 H 0.08 0.53 -0.38 -0.55 8.40 8.08 1xjvA1 ALA 177 HA 0.11 0.11 0.64 -0.75 4.34 4.46 1xjvA1 ALA 177 HB3 0.13 0.01 0.11 -0.04 1.41 1.61 1xjvA1 SER 178 H 0.08 -0.02 -0.23 -0.55 8.46 7.74 1xjvA1 SER 178 HA 0.00 0.35 0.83 -0.75 4.49 4.92 1xjvA1 SER 178 HB2 -0.37 0.09 0.01 -0.04 3.95 3.64 1xjvA1 SER 178 HB3 -0.03 0.02 -0.18 -0.04 3.93 3.70 1xjvA1 PHE 179 H 0.00 0.58 0.31 -0.55 8.34 8.68 1xjvA1 PHE 179 HA -0.06 0.05 0.87 -0.75 4.62 4.73 1xjvA1 PHE 179 HB2 -0.01 -0.04 -0.27 -0.04 3.15 2.79 1xjvA1 PHE 179 HB3 -0.03 -0.01 -0.05 -0.04 3.06 2.94 1xjvA1 PHE 179 HD2 -0.02 -0.07 -0.23 -0.04 7.28 6.92 1xjvA1 PHE 179 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 1xjvA1 PHE 179 HZ -0.02 0.06 -0.13 -0.04 7.32 7.19 1xjvA1 LEU 180 H -0.76 0.71 0.26 -0.55 8.37 8.03 1xjvA1 LEU 180 HA -0.13 0.32 1.07 -0.75 4.35 4.85 1xjvA1 LEU 180 HB2 -0.28 -0.06 -0.07 -0.04 1.64 1.19 1xjvA1 LEU 180 HB3 -0.36 0.06 0.10 -0.04 1.64 1.41 1xjvA1 LEU 180 HG -0.18 -0.02 -0.53 -0.04 1.64 0.87 1xjvA1 LEU 180 HD13 -0.21 0.04 -0.08 -0.04 0.93 0.64 1xjvA1 LEU 180 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.45 1xjvA1 LEU 181 H -0.02 0.72 0.39 -0.55 8.37 8.91 1xjvA1 LEU 181 HA 0.04 0.27 1.01 -0.75 4.35 4.92 1xjvA1 LEU 181 HB2 0.04 -0.03 0.12 -0.04 1.64 1.72 1xjvA1 LEU 181 HB3 0.03 0.01 -0.05 -0.04 1.64 1.58 1xjvA1 LEU 181 HG 0.18 -0.05 -0.23 -0.04 1.64 1.50 1xjvA1 LEU 181 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 1xjvA1 LEU 181 HD23 0.16 0.03 -0.04 -0.04 0.89 1.00 1xjvA1 LYS 182 H -0.04 0.70 0.30 -0.55 8.42 8.83 1xjvA1 LYS 182 HA -0.06 0.38 1.04 -0.75 4.32 4.92 1xjvA1 LYS 182 HB2 -0.09 -0.15 0.17 -0.04 1.87 1.77 1xjvA1 LYS 182 HB3 -0.10 0.07 0.00 -0.04 1.79 1.73 1xjvA1 LYS 182 HG2 -0.11 0.05 -0.14 -0.04 1.46 1.22 1xjvA1 LYS 182 HG3 -0.11 -0.05 -0.29 -0.04 1.46 0.98 1xjvA1 LYS 182 HD2 -0.12 -0.02 -0.18 -0.04 1.69 1.33 1xjvA1 LYS 182 HD3 -0.11 -0.03 -0.15 -0.04 1.68 1.35 1xjvA1 LYS 182 HE2 -0.11 -0.00 -0.15 -0.04 2.99 2.69 1xjvA1 LYS 182 HE3 -0.11 0.06 -0.15 -0.04 2.99 2.75 1xjvA1 VAL 183 H -0.03 0.50 0.32 -0.55 8.24 8.48 1xjvA1 VAL 183 HA 0.08 0.18 1.15 -0.75 4.13 4.78 1xjvA1 VAL 183 HB 0.07 0.02 0.03 -0.04 2.12 2.20 1xjvA1 VAL 183 HG13 0.01 -0.02 -0.37 -0.04 0.97 0.55 1xjvA1 VAL 183 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.67 1xjvA1 TRP 184 H 0.34 0.43 0.39 -0.55 7.97 8.59 1xjvA1 TRP 184 HA -0.06 0.17 0.62 -0.75 4.62 4.61 1xjvA1 TRP 184 HB2 -0.04 0.10 0.15 -0.04 3.23 3.40 1xjvA1 TRP 184 HB3 -0.07 0.07 -0.24 -0.04 3.23 2.95 1xjvA1 TRP 184 HD1 -0.04 0.12 0.04 -0.04 7.22 7.30 1xjvA1 TRP 184 HE1 0.02 0.01 -0.13 -0.04 10.20 10.05 1xjvA1 TRP 184 HE3 -0.03 0.04 -0.08 -0.04 7.59 7.48 1xjvA1 TRP 184 HZ2 0.13 -0.01 -0.10 -0.04 7.44 7.42 1xjvA1 TRP 184 HZ3 0.02 0.08 -0.13 -0.04 7.13 7.05 1xjvA1 TRP 184 HH2 0.10 0.09 -0.06 -0.04 7.19 7.28 1xjvA1 ASP 185 H 0.03 0.18 0.29 -0.55 8.40 8.35 1xjvA1 ASP 185 HA -0.33 0.17 0.80 -0.75 4.63 4.51 1xjvA1 ASP 185 HB2 -0.09 0.09 0.26 -0.04 2.71 2.93 1xjvA1 ASP 185 HB3 -0.04 0.08 0.02 -0.04 2.70 2.72 1xjvA1 GLY 186 H -0.18 0.10 0.16 -0.55 8.43 7.97 1xjvA1 GLY 186 HA2 -0.26 0.06 0.30 -0.51 4.01 3.59 1xjvA1 GLY 186 HA3 -0.29 0.20 0.63 -0.51 4.01 4.04 1xjvA1 THR 187 H -0.02 -0.03 -0.05 -0.55 8.28 7.64 1xjvA1 THR 187 HA 0.02 0.28 0.92 -0.75 4.39 4.86 1xjvA1 THR 187 HB -0.00 0.08 0.07 -0.04 4.32 4.43 1xjvA1 THR 187 HG23 -0.03 0.05 -0.20 -0.04 1.22 0.99 1xjvA1 ARG 188 H 0.02 0.17 0.12 -0.55 8.46 8.22 1xjvA1 ARG 188 HA 0.06 0.24 0.91 -0.75 4.34 4.80 1xjvA1 ARG 188 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 1xjvA1 ARG 188 HB3 0.03 0.15 -0.05 -0.04 1.80 1.89 1xjvA1 ARG 188 HG2 0.06 0.09 -0.26 -0.04 1.67 1.52 1xjvA1 ARG 188 HG3 0.05 -0.06 -0.12 -0.04 1.67 1.50 1xjvA1 ARG 188 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1xjvA1 ARG 188 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 1xjvA1 THR 189 H 0.07 0.18 0.08 -0.55 8.28 8.06 1xjvA1 THR 189 HA 0.06 0.23 0.23 -0.75 4.39 4.16 1xjvA1 THR 189 HB 0.19 -0.03 0.05 -0.04 4.32 4.50 1xjvA1 THR 189 HG23 0.28 0.00 -0.01 -0.04 1.22 1.45 1xjvA1 PRO 190 HA -0.19 0.08 0.46 -0.51 4.44 4.28 1xjvA1 PRO 190 HB2 -0.63 -0.06 -0.02 -0.04 2.28 1.53 1xjvA1 PRO 190 HB3 -0.21 0.07 0.10 -0.04 2.02 1.95 1xjvA1 PRO 190 HG2 0.00 -0.10 -0.02 -0.04 2.03 1.88 1xjvA1 PRO 190 HG3 -0.05 0.23 0.01 -0.04 2.03 2.17 1xjvA1 PRO 190 HD2 0.06 0.03 0.16 -0.04 3.68 3.89 1xjvA1 PRO 190 HD3 -0.03 0.24 0.11 -0.04 3.65 3.94 1xjvA1 PHE 191 H 0.09 0.17 -0.21 -0.55 8.34 7.84 1xjvA1 PHE 191 HA 0.01 0.18 0.70 -0.75 4.62 4.76 1xjvA1 PHE 191 HB2 -0.01 -0.07 -0.18 -0.04 3.15 2.85 1xjvA1 PHE 191 HB3 0.00 0.06 -0.14 -0.04 3.06 2.94 1xjvA1 PHE 191 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.12 1xjvA1 PHE 191 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 1xjvA1 PHE 191 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1xjvA1 PRO 192 HA 0.12 0.07 0.45 -0.51 4.44 4.57 1xjvA1 PRO 192 HB2 0.10 0.03 0.05 -0.04 2.28 2.43 1xjvA1 PRO 192 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 1xjvA1 PRO 192 HG2 0.08 0.02 0.11 -0.04 2.03 2.19 1xjvA1 PRO 192 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1xjvA1 PRO 192 HD2 0.18 0.19 0.19 -0.04 3.68 4.19 1xjvA1 PRO 192 HD3 0.15 0.14 0.18 -0.04 3.65 4.08 1xjvA1 SER 193 H 0.16 0.14 0.26 -0.55 8.46 8.48 1xjvA1 SER 193 HA 0.37 0.13 0.62 -0.75 4.49 4.86 1xjvA1 SER 193 HB2 0.26 0.01 0.28 -0.04 3.95 4.46 1xjvA1 SER 193 HB3 0.16 0.05 0.24 -0.04 3.93 4.35 1xjvA1 TRP 194 H 0.61 0.48 0.30 -0.55 7.97 8.82 1xjvA1 TRP 194 HA 0.02 0.06 0.44 -0.75 4.62 4.40 1xjvA1 TRP 194 HB2 0.01 -0.06 -0.01 -0.04 3.23 3.13 1xjvA1 TRP 194 HB3 0.01 0.00 -0.12 -0.04 3.23 3.08 1xjvA1 TRP 194 HD1 0.15 -0.02 0.28 -0.04 7.22 7.59 1xjvA1 TRP 194 HE1 0.08 0.49 0.22 -0.04 10.20 10.95 1xjvA1 TRP 194 HE3 0.01 0.01 -0.10 -0.04 7.59 7.47 1xjvA1 TRP 194 HZ2 -0.30 0.13 0.03 -0.04 7.44 7.26 1xjvA1 TRP 194 HZ3 0.09 -0.00 -0.08 -0.04 7.13 7.10 1xjvA1 TRP 194 HH2 -0.07 -0.01 -0.07 -0.04 7.19 6.99 1xjvA1 ARG 195 H 0.05 0.17 0.04 -0.55 8.46 8.16 1xjvA1 ARG 195 HA -0.25 0.13 0.76 -0.75 4.34 4.23 1xjvA1 ARG 195 HB2 -0.05 -0.05 0.05 -0.04 1.90 1.81 1xjvA1 ARG 195 HB3 -0.11 0.03 -0.07 -0.04 1.80 1.61 1xjvA1 ARG 195 HG2 0.02 0.10 -0.39 -0.04 1.67 1.36 1xjvA1 ARG 195 HG3 -0.03 -0.02 -0.11 -0.04 1.67 1.47 1xjvA1 ARG 195 HD2 -0.08 -0.06 -0.08 -0.04 3.22 2.95 1xjvA1 ARG 195 HD3 -0.05 0.17 -0.00 -0.04 3.22 3.30 1xjvA1 VAL 196 H -0.55 0.13 -0.05 -0.55 8.24 7.22 1xjvA1 VAL 196 HA -0.44 0.03 0.37 -0.75 4.13 3.34 1xjvA1 VAL 196 HB -0.41 -0.00 -0.06 -0.04 2.12 1.61 1xjvA1 VAL 196 HG13 -0.28 0.03 -0.21 -0.04 0.97 0.47 1xjvA1 VAL 196 HG23 -1.07 0.00 -0.13 -0.04 0.95 -0.29 1xjvA1 LEU 197 H -0.14 0.07 0.12 -0.55 8.37 7.87 1xjvA1 LEU 197 HA -0.10 0.08 0.39 -0.75 4.35 3.97 1xjvA1 LEU 197 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1xjvA1 LEU 197 HB3 -0.06 -0.06 0.11 -0.04 1.64 1.59 1xjvA1 LEU 197 HG -0.06 0.11 -0.31 -0.04 1.64 1.35 1xjvA1 LEU 197 HD13 -0.06 -0.13 0.11 -0.04 0.93 0.81 1xjvA1 LEU 197 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.78 1xjvA1 ILE 198 H -0.10 0.12 0.21 -0.55 8.25 7.94 1xjvA1 ILE 198 HA -0.12 0.12 0.63 -0.75 4.18 4.06 1xjvA1 ILE 198 HB -0.14 0.06 -0.04 -0.04 1.89 1.73 1xjvA1 ILE 198 HG12 -0.09 0.08 0.06 -0.04 1.49 1.50 1xjvA1 ILE 198 HG13 -0.13 -0.00 0.07 -0.04 1.21 1.10 1xjvA1 ILE 198 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.79 1xjvA1 ILE 198 HD13 -0.12 -0.01 -0.06 -0.04 0.88 0.65 1xjvA1 GLN 199 H -0.08 0.04 0.11 -0.55 8.47 7.99 1xjvA1 GLN 199 HA -0.04 0.27 0.83 -0.75 4.36 4.66 1xjvA1 GLN 199 HB2 -0.05 0.08 0.08 -0.04 2.15 2.22 1xjvA1 GLN 199 HB3 -0.04 -0.19 0.15 -0.04 2.02 1.91 1xjvA1 GLN 199 HG2 -0.03 -0.08 0.15 -0.04 2.40 2.40 1xjvA1 GLN 199 HG3 -0.03 0.11 0.01 -0.04 2.39 2.44 1xjvA1 GLN 199 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 1xjvA1 GLN 199 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1xjvA1 ASP 200 H -0.03 0.12 0.16 -0.55 8.40 8.11 1xjvA1 ASP 200 HA -0.03 0.26 0.59 -0.75 4.63 4.69 1xjvA1 ASP 200 HB2 -0.02 0.03 0.10 -0.04 2.71 2.77 1xjvA1 ASP 200 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.72 1xjvA1 LEU 201 H -0.03 0.02 0.04 -0.55 8.37 7.85 1xjvA1 LEU 201 HA -0.03 0.30 0.83 -0.75 4.35 4.70 1xjvA1 LEU 201 HB2 -0.02 0.02 -0.13 -0.04 1.64 1.47 1xjvA1 LEU 201 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.58 1xjvA1 LEU 201 HG -0.02 0.05 0.09 -0.04 1.64 1.72 1xjvA1 LEU 201 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1xjvA1 LEU 201 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1xjvA1 VAL 202 H -0.04 -0.07 -0.17 -0.55 8.24 7.41 1xjvA1 VAL 202 HA -0.04 0.08 0.41 -0.75 4.13 3.84 1xjvA1 VAL 202 HB -0.08 -0.04 0.06 -0.04 2.12 2.02 1xjvA1 VAL 202 HG13 -0.11 0.06 0.02 -0.04 0.97 0.89 1xjvA1 VAL 202 HG23 -0.04 -0.04 0.04 -0.04 0.95 0.86 1xjvA1 LEU 203 H -0.07 0.07 -0.13 -0.55 8.37 7.69 1xjvA1 LEU 203 HA -0.09 0.31 0.70 -0.75 4.35 4.51 1xjvA1 LEU 203 HB2 -0.09 -0.06 0.02 -0.04 1.64 1.47 1xjvA1 LEU 203 HB3 -0.06 -0.00 0.05 -0.04 1.64 1.58 1xjvA1 LEU 203 HG -0.06 0.01 -0.41 -0.04 1.64 1.14 1xjvA1 LEU 203 HD13 -0.10 0.06 -0.19 -0.04 0.93 0.65 1xjvA1 LEU 203 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 1xjvA1 GLU 204 H -0.04 0.66 0.50 -0.55 8.60 9.17 1xjvA1 GLU 204 HA -0.02 0.18 1.01 -0.75 4.29 4.70 1xjvA1 GLU 204 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 1xjvA1 GLU 204 HB3 0.00 0.06 0.08 -0.04 1.99 2.10 1xjvA1 GLU 204 HG2 0.03 0.10 0.20 -0.04 2.34 2.64 1xjvA1 GLU 204 HG3 0.02 -0.11 0.08 -0.04 2.34 2.29 1xjvA1 GLY 205 H -0.02 0.20 0.24 -0.55 8.43 8.31 1xjvA1 GLY 205 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 1xjvA1 GLY 205 HA3 -0.03 0.38 0.91 -0.51 4.01 4.76 1xjvA1 ASP 206 H -0.01 0.28 0.15 -0.55 8.40 8.27 1xjvA1 ASP 206 HA -0.01 0.08 0.60 -0.75 4.63 4.55 1xjvA1 ASP 206 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1xjvA1 ASP 206 HB3 0.07 0.02 0.26 -0.04 2.70 3.01 1xjvA1 LEU 207 H -0.02 0.37 0.27 -0.55 8.37 8.45 1xjvA1 LEU 207 HA -0.03 0.08 0.26 -0.75 4.35 3.90 1xjvA1 LEU 207 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.65 1xjvA1 LEU 207 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1xjvA1 LEU 207 HG -0.03 0.12 0.16 -0.04 1.64 1.85 1xjvA1 LEU 207 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1xjvA1 LEU 207 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.68 1xjvA1 SER 208 H -0.01 0.09 -0.12 -0.55 8.46 7.87 1xjvA1 SER 208 HA -0.01 0.12 0.47 -0.75 4.49 4.31 1xjvA1 SER 208 HB2 -0.02 0.07 0.02 -0.04 3.95 3.97 1xjvA1 SER 208 HB3 -0.04 0.02 0.07 -0.04 3.93 3.95 1xjvA1 HIS 209 H 0.06 0.06 -0.26 -0.55 8.41 7.73 1xjvA1 HIS 209 HA -0.08 0.09 0.40 -0.75 4.63 4.29 1xjvA1 HIS 209 HB2 -0.08 -0.07 0.10 -0.04 3.26 3.17 1xjvA1 HIS 209 HB3 -0.13 0.11 0.13 -0.04 3.20 3.26 1xjvA1 HIS 209 HD2 -0.15 0.01 0.03 -0.04 6.97 6.81 1xjvA1 HIS 209 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.62 1xjvA1 ILE 210 H -0.07 0.53 -0.11 -0.55 8.25 8.06 1xjvA1 ILE 210 HA -0.36 0.02 0.25 -0.75 4.18 3.34 1xjvA1 ILE 210 HB -0.08 0.08 0.04 -0.04 1.89 1.88 1xjvA1 ILE 210 HG12 -0.25 -0.04 -0.13 -0.04 1.49 1.02 1xjvA1 ILE 210 HG13 -0.16 0.11 -0.07 -0.04 1.21 1.05 1xjvA1 ILE 210 HG23 -0.14 -0.01 -0.22 -0.04 0.93 0.53 1xjvA1 ILE 210 HD13 -0.10 0.01 -0.34 -0.04 0.88 0.40 1xjvA1 HIS 211 H 0.05 0.51 -0.23 -0.55 8.41 8.19 1xjvA1 HIS 211 HA -0.07 0.01 0.38 -0.75 4.63 4.20 1xjvA1 HIS 211 HB2 -0.05 -0.00 0.10 -0.04 3.26 3.27 1xjvA1 HIS 211 HB3 -0.04 0.04 0.15 -0.04 3.20 3.31 1xjvA1 HIS 211 HD2 -0.04 -0.03 -0.01 -0.04 6.97 6.86 1xjvA1 HIS 211 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.64 1xjvA1 ARG 212 H 0.08 0.51 -0.14 -0.55 8.46 8.36 1xjvA1 ARG 212 HA 0.10 0.01 0.46 -0.75 4.34 4.15 1xjvA1 ARG 212 HB2 0.06 0.07 0.18 -0.04 1.90 2.17 1xjvA1 ARG 212 HB3 0.05 0.04 0.04 -0.04 1.80 1.88 1xjvA1 ARG 212 HG2 0.08 -0.04 0.05 -0.04 1.67 1.72 1xjvA1 ARG 212 HG3 0.08 0.06 0.09 -0.04 1.67 1.86 1xjvA1 ARG 212 HD2 0.04 0.07 0.01 -0.04 3.22 3.29 1xjvA1 ARG 212 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.13 1xjvA1 LEU 213 H -0.15 0.44 -0.27 -0.55 8.37 7.84 1xjvA1 LEU 213 HA -0.09 0.05 0.40 -0.75 4.35 3.95 1xjvA1 LEU 213 HB2 -0.36 0.17 0.05 -0.04 1.64 1.45 1xjvA1 LEU 213 HB3 -0.30 -0.16 -0.05 -0.04 1.64 1.09 1xjvA1 LEU 213 HG -0.56 0.19 -0.05 -0.04 1.64 1.17 1xjvA1 LEU 213 HD13 -1.64 -0.04 -0.16 -0.04 0.93 -0.96 1xjvA1 LEU 213 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.49 1xjvA1 GLN 214 H -0.14 0.34 -0.45 -0.55 8.47 7.67 1xjvA1 GLN 214 HA -0.14 0.05 0.32 -0.75 4.36 3.84 1xjvA1 GLN 214 HB2 -0.04 0.12 -0.05 -0.04 2.15 2.14 1xjvA1 GLN 214 HB3 -0.06 -0.13 0.22 -0.04 2.02 2.01 1xjvA1 GLN 214 HG2 -0.13 -0.01 0.05 -0.04 2.40 2.26 1xjvA1 GLN 214 HG3 -0.07 0.25 -0.18 -0.04 2.39 2.35 1xjvA1 GLN 214 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1xjvA1 GLN 214 HE22 -0.06 -0.02 0.02 -0.04 7.69 7.60 1xjvA1 ASN 215 H -0.02 0.13 0.21 -0.55 8.53 8.30 1xjvA1 ASN 215 HA -0.00 0.19 0.54 -0.75 4.76 4.74 1xjvA1 ASN 215 HB2 0.02 0.01 0.15 -0.04 2.88 3.01 1xjvA1 ASN 215 HB3 0.04 -0.01 0.21 -0.04 2.79 2.99 1xjvA1 ASN 215 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1xjvA1 ASN 215 HD22 0.04 0.08 0.12 -0.04 7.74 7.94 1xjvA1 LEU 216 H -0.00 0.61 -0.54 -0.55 8.37 7.89 1xjvA1 LEU 216 HA 0.11 0.01 0.46 -0.75 4.35 4.17 1xjvA1 LEU 216 HB2 0.03 0.23 0.07 -0.04 1.64 1.93 1xjvA1 LEU 216 HB3 0.35 -0.18 -0.05 -0.04 1.64 1.72 1xjvA1 LEU 216 HG 0.09 -0.01 -0.03 -0.04 1.64 1.64 1xjvA1 LEU 216 HD13 0.19 0.02 -0.02 -0.04 0.93 1.08 1xjvA1 LEU 216 HD23 0.17 -0.03 -0.25 -0.04 0.89 0.74 1xjvA1 THR 217 H -0.04 0.38 -0.19 -0.55 8.28 7.89 1xjvA1 THR 217 HA 0.07 0.20 0.90 -0.75 4.39 4.80 1xjvA1 THR 217 HB -0.11 -0.04 0.03 -0.04 4.32 4.15 1xjvA1 THR 217 HG23 -0.31 -0.01 -0.12 -0.04 1.22 0.74 1xjvA1 ILE 218 H -0.03 0.51 0.38 -0.55 8.25 8.56 1xjvA1 ILE 218 HA 0.03 0.22 0.91 -0.75 4.18 4.58 1xjvA1 ILE 218 HB -0.32 0.02 0.07 -0.04 1.89 1.62 1xjvA1 ILE 218 HG12 -0.16 0.05 -0.06 -0.04 1.49 1.28 1xjvA1 ILE 218 HG13 -0.19 -0.10 -0.23 -0.04 1.21 0.65 1xjvA1 ILE 218 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.67 1xjvA1 ILE 218 HD13 -0.87 -0.00 -0.16 -0.04 0.88 -0.20 1xjvA1 ASP 219 H 0.16 0.25 0.20 -0.55 8.40 8.46 1xjvA1 ASP 219 HA -0.06 0.16 0.86 -0.75 4.63 4.83 1xjvA1 ASP 219 HB2 -0.17 0.21 0.15 -0.04 2.71 2.86 1xjvA1 ASP 219 HB3 -0.38 -0.09 -0.09 -0.04 2.70 2.10 1xjvA1 ILE 220 H -0.00 0.66 0.34 -0.55 8.25 8.70 1xjvA1 ILE 220 HA 0.31 0.27 1.01 -0.75 4.18 5.02 1xjvA1 ILE 220 HB 0.03 0.00 0.12 -0.04 1.89 2.01 1xjvA1 ILE 220 HG12 0.07 0.03 -0.16 -0.04 1.49 1.39 1xjvA1 ILE 220 HG13 -0.05 -0.02 -0.36 -0.04 1.21 0.74 1xjvA1 ILE 220 HG23 0.08 -0.02 -0.33 -0.04 0.93 0.62 1xjvA1 ILE 220 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.62 1xjvA1 LEU 221 H 0.27 0.65 0.32 -0.55 8.37 9.06 1xjvA1 LEU 221 HA -0.09 0.24 0.95 -0.75 4.35 4.70 1xjvA1 LEU 221 HB2 0.11 -0.01 0.00 -0.04 1.64 1.70 1xjvA1 LEU 221 HB3 0.13 -0.03 0.12 -0.04 1.64 1.81 1xjvA1 LEU 221 HG -0.52 0.01 -0.13 -0.04 1.64 0.97 1xjvA1 LEU 221 HD13 -0.23 0.02 -0.21 -0.04 0.93 0.46 1xjvA1 LEU 221 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.86 1xjvA1 VAL 222 H -0.05 0.61 0.33 -0.55 8.24 8.58 1xjvA1 VAL 222 HA 0.10 0.20 0.99 -0.75 4.13 4.66 1xjvA1 VAL 222 HB 0.12 0.05 0.01 -0.04 2.12 2.26 1xjvA1 VAL 222 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 1xjvA1 VAL 222 HG23 0.13 0.03 -0.24 -0.04 0.95 0.82 1xjvA1 TYR 223 H 0.46 0.56 0.22 -0.55 8.29 8.99 1xjvA1 TYR 223 HA 0.17 0.30 1.22 -0.75 4.56 5.49 1xjvA1 TYR 223 HB2 0.22 -0.12 0.09 -0.04 3.06 3.20 1xjvA1 TYR 223 HB3 0.16 0.02 0.17 -0.04 2.98 3.29 1xjvA1 TYR 223 HD2 0.17 0.13 -0.16 -0.04 7.15 7.26 1xjvA1 TYR 223 HE2 0.27 0.00 -0.11 -0.04 6.85 6.97 1xjvA1 ASP 224 H 0.25 0.59 0.31 -0.55 8.40 9.00 1xjvA1 ASP 224 HA 0.12 0.11 0.45 -0.75 4.63 4.55 1xjvA1 ASP 224 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 1xjvA1 ASP 224 HB3 0.06 0.06 0.21 -0.04 2.70 2.99 1xjvA1 ASN 225 H -0.03 0.09 0.28 -0.55 8.53 8.32 1xjvA1 ASN 225 HA 0.09 0.07 0.45 -0.75 4.76 4.62 1xjvA1 ASN 225 HB2 -0.01 0.09 0.10 -0.04 2.88 3.01 1xjvA1 ASN 225 HB3 -0.02 -0.00 0.16 -0.04 2.79 2.89 1xjvA1 ASN 225 HD21 -0.53 0.31 -0.06 -0.04 7.03 6.72 1xjvA1 ASN 225 HD22 -0.27 0.04 -0.10 -0.04 7.74 7.36 1xjvA1 HIS 226 H -0.09 0.48 -0.24 -0.55 8.41 8.02 1xjvA1 HIS 226 HA -0.02 0.10 0.47 -0.75 4.63 4.44 1xjvA1 HIS 226 HB2 0.09 0.00 -0.07 -0.04 3.26 3.24 1xjvA1 HIS 226 HB3 0.04 -0.05 0.01 -0.04 3.20 3.16 1xjvA1 HIS 226 HD2 0.17 -0.03 -0.21 -0.04 6.97 6.85 1xjvA1 HIS 226 HE1 0.02 0.30 -0.16 -0.04 7.75 7.86 1xjvA1 VAL 227 H 0.10 0.47 -0.54 -0.55 8.24 7.72 1xjvA1 VAL 227 HA -0.02 0.02 0.22 -0.75 4.13 3.60 1xjvA1 VAL 227 HB 0.09 0.13 0.01 -0.04 2.12 2.31 1xjvA1 VAL 227 HG13 0.05 0.01 -0.25 -0.04 0.97 0.74 1xjvA1 VAL 227 HG23 0.13 -0.01 -0.38 -0.04 0.95 0.65 1xjvA1 HIS 228 H 0.14 0.25 -0.13 -0.55 8.41 8.12 1xjvA1 HIS 228 HA -0.10 0.07 0.36 -0.75 4.63 4.20 1xjvA1 HIS 228 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 1xjvA1 HIS 228 HB3 -0.01 -0.00 0.08 -0.04 3.20 3.22 1xjvA1 HIS 228 HD2 0.03 -0.01 -0.17 -0.04 6.97 6.78 1xjvA1 HIS 228 HE1 0.06 0.04 0.09 -0.04 7.75 7.89 1xjvA1 VAL 229 H -0.49 0.18 -0.44 -0.55 8.24 6.95 1xjvA1 VAL 229 HA -0.20 0.07 0.43 -0.75 4.13 3.67 1xjvA1 VAL 229 HB -0.10 0.11 0.12 -0.04 2.12 2.21 1xjvA1 VAL 229 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1xjvA1 VAL 229 HG23 -0.29 0.01 0.06 -0.04 0.95 0.69 1xjvA1 ALA 230 H -0.16 0.53 -0.06 -0.55 8.40 8.16 1xjvA1 ALA 230 HA -0.10 0.01 0.33 -0.75 4.34 3.82 1xjvA1 ALA 230 HB3 -0.15 0.01 -0.02 -0.04 1.41 1.21 1xjvA1 ARG 231 H -0.47 0.60 -0.26 -0.55 8.46 7.78 1xjvA1 ARG 231 HA -0.70 -0.02 0.33 -0.75 4.34 3.20 1xjvA1 ARG 231 HB2 -0.50 -0.01 0.04 -0.04 1.90 1.39 1xjvA1 ARG 231 HB3 -0.18 0.11 0.05 -0.04 1.80 1.74 1xjvA1 ARG 231 HG2 -0.06 0.04 -0.08 -0.04 1.67 1.53 1xjvA1 ARG 231 HG3 -0.07 -0.06 0.04 -0.04 1.67 1.54 1xjvA1 ARG 231 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1xjvA1 ARG 231 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1xjvA1 SER 232 H -0.14 0.32 -0.56 -0.55 8.46 7.52 1xjvA1 SER 232 HA -0.04 0.09 0.60 -0.75 4.49 4.38 1xjvA1 SER 232 HB2 -0.03 -0.11 0.09 -0.04 3.95 3.87 1xjvA1 SER 232 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 1xjvA1 LEU 233 H -0.08 0.32 -0.27 -0.55 8.37 7.79 1xjvA1 LEU 233 HA -0.04 -0.04 0.36 -0.75 4.35 3.88 1xjvA1 LEU 233 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 1xjvA1 LEU 233 HB3 -0.02 -0.06 -0.08 -0.04 1.64 1.44 1xjvA1 LEU 233 HG -0.07 0.19 0.12 -0.04 1.64 1.84 1xjvA1 LEU 233 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1xjvA1 LEU 233 HD23 -0.03 -0.04 -0.13 -0.04 0.89 0.65 1xjvA1 LYS 234 H -0.03 0.07 0.13 -0.55 8.42 8.04 1xjvA1 LYS 234 HA -0.02 0.14 0.70 -0.75 4.32 4.38 1xjvA1 LYS 234 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 1xjvA1 LYS 234 HB3 -0.03 -0.08 0.13 -0.04 1.79 1.77 1xjvA1 LYS 234 HG2 -0.03 0.21 -0.28 -0.04 1.46 1.32 1xjvA1 LYS 234 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1xjvA1 LYS 234 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1xjvA1 LYS 234 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1xjvA1 LYS 234 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1xjvA1 LYS 234 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1xjvA1 VAL 235 H -0.01 0.15 0.10 -0.55 8.24 7.93 1xjvA1 VAL 235 HA -0.03 0.03 0.26 -0.75 4.13 3.64 1xjvA1 VAL 235 HB -0.01 -0.05 0.09 -0.04 2.12 2.10 1xjvA1 VAL 235 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1xjvA1 VAL 235 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1xjvA1 GLY 236 H -0.06 0.62 0.30 -0.55 8.43 8.74 1xjvA1 GLY 236 HA2 -0.09 0.01 0.42 -0.51 4.01 3.84 1xjvA1 GLY 236 HA3 -0.08 0.09 0.77 -0.51 4.01 4.28 1xjvA1 SER 237 H -0.13 0.46 -0.13 -0.55 8.46 8.12 1xjvA1 SER 237 HA -0.29 0.07 0.55 -0.75 4.49 4.07 1xjvA1 SER 237 HB2 -0.05 -0.03 0.14 -0.04 3.95 3.97 1xjvA1 SER 237 HB3 -0.07 -0.02 0.08 -0.04 3.93 3.89 1xjvA1 PHE 238 H -0.00 0.19 0.26 -0.55 8.34 8.24 1xjvA1 PHE 238 HA -0.00 0.23 1.12 -0.75 4.62 5.22 1xjvA1 PHE 238 HB2 -0.04 0.11 0.17 -0.04 3.15 3.35 1xjvA1 PHE 238 HB3 -0.05 0.04 0.11 -0.04 3.06 3.11 1xjvA1 PHE 238 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 1xjvA1 PHE 238 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.26 1xjvA1 PHE 238 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1xjvA1 LEU 239 H 0.08 0.66 0.37 -0.55 8.37 8.94 1xjvA1 LEU 239 HA 0.04 0.19 1.25 -0.75 4.35 5.07 1xjvA1 LEU 239 HB2 -0.01 -0.02 -0.18 -0.04 1.64 1.39 1xjvA1 LEU 239 HB3 0.00 0.01 -0.09 -0.04 1.64 1.53 1xjvA1 LEU 239 HG -0.00 -0.03 -0.39 -0.04 1.64 1.17 1xjvA1 LEU 239 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.68 1xjvA1 LEU 239 HD23 0.00 0.02 -0.25 -0.04 0.89 0.62 1xjvA1 ARG 240 H -0.02 0.57 0.29 -0.55 8.46 8.75 1xjvA1 ARG 240 HA -0.17 0.32 0.96 -0.75 4.34 4.70 1xjvA1 ARG 240 HB2 -0.11 -0.04 0.01 -0.04 1.90 1.71 1xjvA1 ARG 240 HB3 -0.17 0.01 0.18 -0.04 1.80 1.78 1xjvA1 ARG 240 HG2 -1.67 -0.03 -0.25 -0.04 1.67 -0.33 1xjvA1 ARG 240 HG3 -0.44 -0.01 -0.26 -0.04 1.67 0.91 1xjvA1 ARG 240 HD2 0.10 0.17 0.03 -0.04 3.22 3.48 1xjvA1 ARG 240 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1xjvA1 ILE 241 H -0.22 0.67 0.19 -0.55 8.25 8.34 1xjvA1 ILE 241 HA -0.11 0.23 0.97 -0.75 4.18 4.51 1xjvA1 ILE 241 HB -0.16 -0.07 0.17 -0.04 1.89 1.79 1xjvA1 ILE 241 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.27 1xjvA1 ILE 241 HG13 -0.08 -0.00 -0.19 -0.04 1.21 0.89 1xjvA1 ILE 241 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.70 1xjvA1 ILE 241 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 1xjvA1 TYR 242 H 0.07 0.65 0.33 -0.55 8.29 8.79 1xjvA1 TYR 242 HA -0.04 -0.06 0.66 -0.75 4.56 4.37 1xjvA1 TYR 242 HB2 -0.07 0.16 0.14 -0.04 3.06 3.25 1xjvA1 TYR 242 HB3 -0.09 0.01 -0.07 -0.04 2.98 2.79 1xjvA1 TYR 242 HD2 -0.01 -0.00 -0.11 -0.04 7.15 6.99 1xjvA1 TYR 242 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.98 1xjvA1 SER 243 H 0.10 0.07 -0.01 -0.55 8.46 8.08 1xjvA1 SER 243 HA 0.19 -0.05 0.27 -0.75 4.49 4.14 1xjvA1 SER 243 HB2 0.12 0.10 -0.27 -0.04 3.95 3.86 1xjvA1 SER 243 HB3 0.11 0.09 -0.01 -0.04 3.93 4.08 1xjvA1 LEU 244 H -0.11 0.41 0.02 -0.55 8.37 8.14 1xjvA1 LEU 244 HA 0.06 0.07 0.53 -0.75 4.35 4.26 1xjvA1 LEU 244 HB2 -0.20 -0.00 -0.01 -0.04 1.64 1.39 1xjvA1 LEU 244 HB3 -0.60 0.02 0.04 -0.04 1.64 1.06 1xjvA1 LEU 244 HG 0.24 0.02 -0.24 -0.04 1.64 1.62 1xjvA1 LEU 244 HD13 0.12 0.02 -0.24 -0.04 0.93 0.79 1xjvA1 LEU 244 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 1xjvA1 HIS 245 H 0.19 0.54 0.37 -0.55 8.41 8.97 1xjvA1 HIS 245 HA -0.13 0.30 1.13 -0.75 4.63 5.18 1xjvA1 HIS 245 HB2 0.14 0.04 0.04 -0.04 3.26 3.44 1xjvA1 HIS 245 HB3 0.01 -0.09 0.23 -0.04 3.20 3.31 1xjvA1 HIS 245 HD2 0.23 -0.10 -0.10 -0.04 6.97 6.95 1xjvA1 HIS 245 HE1 -0.42 -0.06 -0.12 -0.04 7.75 7.12 1xjvA1 THR 246 H -0.22 0.58 0.37 -0.55 8.28 8.46 1xjvA1 THR 246 HA -0.51 0.34 1.03 -0.75 4.39 4.50 1xjvA1 THR 246 HB -0.44 0.03 -0.02 -0.04 4.32 3.84 1xjvA1 THR 246 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1xjvA1 LYS 247 H -0.53 0.51 0.34 -0.55 8.42 8.18 1xjvA1 LYS 247 HA -0.37 0.18 0.94 -0.75 4.32 4.31 1xjvA1 LYS 247 HB2 -0.41 0.03 -0.13 -0.04 1.87 1.32 1xjvA1 LYS 247 HB3 -0.29 -0.11 0.03 -0.04 1.79 1.38 1xjvA1 LYS 247 HG2 -0.22 0.05 -0.33 -0.04 1.46 0.93 1xjvA1 LYS 247 HG3 -0.20 0.02 0.05 -0.04 1.46 1.28 1xjvA1 LYS 247 HD2 -0.18 -0.01 -0.05 -0.04 1.69 1.41 1xjvA1 LYS 247 HD3 -0.17 -0.07 -0.08 -0.04 1.68 1.32 1xjvA1 LYS 247 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.84 1xjvA1 LYS 247 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 1xjvA1 LEU 248 H -0.25 0.18 0.19 -0.55 8.37 7.93 1xjvA1 LEU 248 HA -0.31 0.18 0.91 -0.75 4.35 4.37 1xjvA1 LEU 248 HB2 -0.33 0.01 0.12 -0.04 1.64 1.40 1xjvA1 LEU 248 HB3 -0.26 -0.06 0.11 -0.04 1.64 1.39 1xjvA1 LEU 248 HG -0.37 -0.02 -0.21 -0.04 1.64 1.00 1xjvA1 LEU 248 HD13 -0.72 0.10 -0.17 -0.04 0.93 0.10 1xjvA1 LEU 248 HD23 -0.63 -0.01 -0.05 -0.04 0.89 0.16 1xjvA1 GLN 249 H -0.20 1.02 0.44 -0.55 8.47 9.17 1xjvA1 GLN 249 HA -0.11 0.11 0.89 -0.75 4.36 4.49 1xjvA1 GLN 249 HB2 -0.10 0.02 -0.02 -0.04 2.15 2.01 1xjvA1 GLN 249 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.02 1xjvA1 GLN 249 HG2 -0.01 -0.07 -0.46 -0.04 2.40 1.81 1xjvA1 GLN 249 HG3 -0.01 0.10 -0.07 -0.04 2.39 2.37 1xjvA1 GLN 249 HE21 0.26 -0.05 -0.07 -0.04 6.97 7.07 1xjvA1 GLN 249 HE22 0.05 0.04 -0.07 -0.04 7.69 7.67 1xjvA1 SER 250 H -0.08 0.18 0.13 -0.55 8.46 8.14 1xjvA1 SER 250 HA -0.08 0.66 1.16 -0.75 4.49 5.47 1xjvA1 SER 250 HB2 -0.06 -0.01 0.21 -0.04 3.95 4.05 1xjvA1 SER 250 HB3 -0.11 -0.01 0.01 -0.04 3.93 3.78 1xjvA1 MET 251 H -0.03 0.12 -0.09 -0.55 8.47 7.92 1xjvA1 MET 251 HA -0.01 0.30 0.79 -0.75 4.52 4.85 1xjvA1 MET 251 HB2 -0.02 0.02 -0.19 -0.04 2.15 1.92 1xjvA1 MET 251 HB3 -0.01 -0.04 0.06 -0.04 2.03 1.99 1xjvA1 MET 251 HG2 -0.00 -0.03 -0.08 -0.04 2.63 2.48 1xjvA1 MET 251 HG3 0.00 0.11 -0.17 -0.04 2.56 2.46 1xjvA1 MET 251 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 1xjvA1 ASN 252 H 0.01 0.56 0.14 -0.55 8.53 8.69 1xjvA1 ASN 252 HA 0.04 0.21 0.66 -0.75 4.76 4.91 1xjvA1 ASN 252 HB2 0.04 -0.07 0.14 -0.04 2.88 2.95 1xjvA1 ASN 252 HB3 0.03 0.11 -0.02 -0.04 2.79 2.87 1xjvA1 ASN 252 HD21 0.02 0.05 -0.08 -0.04 7.03 6.97 1xjvA1 ASN 252 HD22 0.02 0.08 -0.07 -0.04 7.74 7.74 1xjvA1 SER 253 H 0.05 0.18 0.13 -0.55 8.46 8.27 1xjvA1 SER 253 HA 0.03 0.15 0.39 -0.75 4.49 4.31 1xjvA1 SER 253 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 1xjvA1 SER 253 HB3 0.05 0.02 0.12 -0.04 3.93 4.08 1xjvA1 GLU 254 H 0.02 -0.00 -0.41 -0.55 8.60 7.66 1xjvA1 GLU 254 HA 0.01 0.23 0.71 -0.75 4.29 4.49 1xjvA1 GLU 254 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 1xjvA1 GLU 254 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 1xjvA1 GLU 254 HG2 0.01 0.07 -0.07 -0.04 2.34 2.31 1xjvA1 GLU 254 HG3 0.02 -0.13 -0.16 -0.04 2.34 2.02 1xjvA1 ASN 255 H 0.01 0.44 -0.49 -0.55 8.53 7.95 1xjvA1 ASN 255 HA 0.01 0.09 0.22 -0.75 4.76 4.32 1xjvA1 ASN 255 HB2 0.01 0.18 -0.14 -0.04 2.88 2.88 1xjvA1 ASN 255 HB3 0.00 -0.04 0.16 -0.04 2.79 2.88 1xjvA1 ASN 255 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1xjvA1 ASN 255 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.62 1xjvA1 GLN 256 H 0.01 -0.07 -0.20 -0.55 8.47 7.67 1xjvA1 GLN 256 HA 0.00 0.22 0.88 -0.75 4.36 4.71 1xjvA1 GLN 256 HB2 0.01 -0.14 -0.05 -0.04 2.15 1.93 1xjvA1 GLN 256 HB3 0.01 0.12 -0.03 -0.04 2.02 2.08 1xjvA1 GLN 256 HG2 0.01 0.06 -0.05 -0.04 2.40 2.37 1xjvA1 GLN 256 HG3 0.01 0.07 -0.28 -0.04 2.39 2.15 1xjvA1 GLN 256 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1xjvA1 GLN 256 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1xjvA1 THR 257 H 0.00 0.13 0.15 -0.55 8.28 8.02 1xjvA1 THR 257 HA -0.01 0.31 0.72 -0.75 4.39 4.66 1xjvA1 THR 257 HB -0.00 -0.06 0.16 -0.04 4.32 4.38 1xjvA1 THR 257 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 1xjvA1 MET 258 H -0.02 0.62 0.21 -0.55 8.47 8.74 1xjvA1 MET 258 HA 0.00 0.08 0.42 -0.75 4.52 4.26 1xjvA1 MET 258 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1xjvA1 MET 258 HB3 0.01 0.10 -0.00 -0.04 2.03 2.10 1xjvA1 MET 258 HG2 0.02 -0.06 -0.25 -0.04 2.63 2.30 1xjvA1 MET 258 HG3 0.01 0.05 -0.66 -0.04 2.56 1.92 1xjvA1 MET 258 HE3 0.04 -0.01 -0.24 -0.04 2.10 1.84 1xjvA1 LEU 259 H 0.01 0.20 0.10 -0.55 8.37 8.13 1xjvA1 LEU 259 HA -0.11 0.32 0.87 -0.75 4.35 4.68 1xjvA1 LEU 259 HB2 0.05 -0.03 0.11 -0.04 1.64 1.72 1xjvA1 LEU 259 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 1xjvA1 LEU 259 HG -0.03 -0.02 -0.34 -0.04 1.64 1.21 1xjvA1 LEU 259 HD13 0.12 -0.00 -0.04 -0.04 0.93 0.96 1xjvA1 LEU 259 HD23 -0.22 0.02 0.01 -0.04 0.89 0.65 1xjvA1 SER 260 H -0.12 0.36 0.27 -0.55 8.46 8.42 1xjvA1 SER 260 HA 0.06 0.32 0.61 -0.75 4.49 4.72 1xjvA1 SER 260 HB2 0.14 0.11 -0.13 -0.04 3.95 4.03 1xjvA1 SER 260 HB3 0.07 0.01 -0.21 -0.04 3.93 3.76 1xjvA1 LEU 261 H 0.07 0.71 0.12 -0.55 8.37 8.73 1xjvA1 LEU 261 HA -0.29 0.14 0.90 -0.75 4.35 4.35 1xjvA1 LEU 261 HB2 0.09 -0.01 -0.11 -0.04 1.64 1.57 1xjvA1 LEU 261 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1xjvA1 LEU 261 HG -0.70 0.04 -0.16 -0.04 1.64 0.78 1xjvA1 LEU 261 HD13 -0.19 0.01 -0.19 -0.04 0.93 0.53 1xjvA1 LEU 261 HD23 0.17 -0.01 -0.13 -0.04 0.89 0.88 1xjvA1 GLU 262 H -0.54 0.87 0.41 -0.55 8.60 8.78 1xjvA1 GLU 262 HA -1.99 0.04 0.85 -0.75 4.29 2.44 1xjvA1 GLU 262 HB2 -0.63 0.02 0.09 -0.04 2.09 1.53 1xjvA1 GLU 262 HB3 -2.23 -0.05 0.03 -0.04 1.99 -0.29 1xjvA1 GLU 262 HG2 -0.72 -0.07 -0.11 -0.04 2.34 1.40 1xjvA1 GLU 262 HG3 -0.45 0.16 -0.01 -0.04 2.34 2.00 1xjvA1 PHE 263 H -0.45 0.21 0.23 -0.55 8.34 7.78 1xjvA1 PHE 263 HA -0.07 0.36 0.98 -0.75 4.62 5.14 1xjvA1 PHE 263 HB2 0.22 0.22 0.28 -0.04 3.15 3.83 1xjvA1 PHE 263 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.03 1xjvA1 PHE 263 HD2 0.19 0.01 -0.09 -0.04 7.28 7.36 1xjvA1 PHE 263 HE2 0.18 0.01 -0.09 -0.04 7.38 7.43 1xjvA1 PHE 263 HZ 0.08 0.03 -0.09 -0.04 7.32 7.29 1xjvA1 HIS 264 H 0.14 0.80 0.35 -0.55 8.41 9.15 1xjvA1 HIS 264 HA 0.21 0.27 1.19 -0.75 4.63 5.55 1xjvA1 HIS 264 HB2 -0.35 0.01 0.09 -0.04 3.26 2.98 1xjvA1 HIS 264 HB3 -0.26 -0.04 -0.05 -0.04 3.20 2.81 1xjvA1 HIS 264 HD2 -0.28 0.17 -0.25 -0.04 6.97 6.56 1xjvA1 HIS 264 HE1 0.09 -0.02 -0.09 -0.04 7.75 7.68 1xjvA1 LEU 265 H 0.19 0.68 0.29 -0.55 8.37 8.98 1xjvA1 LEU 265 HA 0.04 0.25 0.96 -0.75 4.35 4.85 1xjvA1 LEU 265 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1xjvA1 LEU 265 HB3 0.00 -0.16 0.24 -0.04 1.64 1.68 1xjvA1 LEU 265 HG -0.57 0.09 -0.15 -0.04 1.64 0.97 1xjvA1 LEU 265 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.80 1xjvA1 LEU 265 HD23 -0.31 -0.04 -0.10 -0.04 0.89 0.40 1xjvA1 HIS 266 H 0.05 0.23 -0.05 -0.55 8.41 8.09 1xjvA1 HIS 266 HA 0.25 -0.06 0.35 -0.75 4.63 4.41 1xjvA1 HIS 266 HB2 0.12 0.08 0.04 -0.04 3.26 3.46 1xjvA1 HIS 266 HB3 0.04 -0.00 0.05 -0.04 3.20 3.24 1xjvA1 HIS 266 HD2 0.14 0.08 -0.00 -0.04 6.97 7.14 1xjvA1 HIS 266 HE1 -0.39 -0.01 -0.07 -0.04 7.75 7.24 1xjvA1 GLY 267 H 0.22 0.00 0.14 -0.55 8.43 8.25 1xjvA1 GLY 267 HA2 0.15 0.10 0.43 -0.51 4.01 4.18 1xjvA1 GLY 267 HA3 0.12 -0.08 0.30 -0.51 4.01 3.84 1xjvA1 GLY 268 H -0.10 -0.01 0.20 -0.55 8.43 7.98 1xjvA1 GLY 268 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.80 1xjvA1 GLY 268 HA3 0.02 0.16 0.83 -0.51 4.01 4.51 1xjvA1 THR 269 H -0.06 0.02 0.16 -0.55 8.28 7.85 1xjvA1 THR 269 HA -0.02 0.49 0.92 -0.75 4.39 5.03 1xjvA1 THR 269 HB -0.36 0.06 0.11 -0.04 4.32 4.08 1xjvA1 THR 269 HG23 -0.84 0.00 -0.18 -0.04 1.22 0.16 1xjvA1 SER 270 H 0.02 0.01 0.05 -0.55 8.46 8.00 1xjvA1 SER 270 HA 0.04 0.02 0.41 -0.75 4.49 4.19 1xjvA1 SER 270 HB2 0.06 0.07 0.05 -0.04 3.95 4.09 1xjvA1 SER 270 HB3 0.12 0.04 0.03 -0.04 3.93 4.08 1xjvA1 TYR 271 H -0.04 0.09 0.15 -0.55 8.29 7.94 1xjvA1 TYR 271 HA 0.21 0.00 0.32 -0.75 4.56 4.34 1xjvA1 TYR 271 HB2 -0.10 0.07 -0.38 -0.04 3.06 2.62 1xjvA1 TYR 271 HB3 -0.03 0.03 0.16 -0.04 2.98 3.10 1xjvA1 TYR 271 HD2 -0.05 -0.02 -0.02 -0.04 7.15 7.01 1xjvA1 TYR 271 HE2 -0.06 0.01 0.00 -0.04 6.85 6.75 1xjvA1 GLY 272 H 0.14 0.28 -0.43 -0.55 8.43 7.87 1xjvA1 GLY 272 HA2 -0.22 -0.04 0.34 -0.51 4.01 3.58 1xjvA1 GLY 272 HA3 -0.31 0.12 0.56 -0.51 4.01 3.87 1xjvA1 ARG 273 H 0.08 0.35 -0.43 -0.55 8.46 7.91 1xjvA1 ARG 273 HA 0.08 0.27 0.28 -0.75 4.34 4.22 1xjvA1 ARG 273 HB2 0.15 -0.10 -0.06 -0.04 1.90 1.84 1xjvA1 ARG 273 HB3 0.09 -0.00 -0.06 -0.04 1.80 1.79 1xjvA1 ARG 273 HG2 0.11 0.12 0.05 -0.04 1.67 1.91 1xjvA1 ARG 273 HG3 0.09 0.12 -0.04 -0.04 1.67 1.80 1xjvA1 ARG 273 HD2 0.18 -0.07 0.00 -0.04 3.22 3.29 1xjvA1 ARG 273 HD3 0.17 -0.08 -0.01 -0.04 3.22 3.26 1xjvA1 GLY 274 H 0.07 0.35 0.39 -0.55 8.43 8.70 1xjvA1 GLY 274 HA2 0.11 -0.04 0.37 -0.51 4.01 3.94 1xjvA1 GLY 274 HA3 0.15 0.15 0.44 -0.51 4.01 4.24 1xjvA1 ILE 275 H 0.18 0.27 0.18 -0.55 8.25 8.34 1xjvA1 ILE 275 HA 0.13 0.29 1.14 -0.75 4.18 4.99 1xjvA1 ILE 275 HB 0.08 -0.03 0.03 -0.04 1.89 1.93 1xjvA1 ILE 275 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.35 1xjvA1 ILE 275 HG13 0.00 -0.10 -0.48 -0.04 1.21 0.59 1xjvA1 ILE 275 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.65 1xjvA1 ILE 275 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1xjvA1 ARG 276 H 0.18 0.54 0.30 -0.55 8.46 8.93 1xjvA1 ARG 276 HA 0.26 0.15 0.91 -0.75 4.34 4.91 1xjvA1 ARG 276 HB2 0.42 0.04 -0.04 -0.04 1.90 2.28 1xjvA1 ARG 276 HB3 0.51 -0.01 0.10 -0.04 1.80 2.36 1xjvA1 ARG 276 HG2 0.49 -0.02 -0.19 -0.04 1.67 1.91 1xjvA1 ARG 276 HG3 0.33 -0.03 0.05 -0.04 1.67 1.97 1xjvA1 ARG 276 HD2 0.21 -0.01 0.02 -0.04 3.22 3.40 1xjvA1 ARG 276 HD3 0.20 0.16 -0.03 -0.04 3.22 3.50 1xjvA1 VAL 277 H 0.13 0.14 0.11 -0.55 8.24 8.06 1xjvA1 VAL 277 HA 0.06 0.13 0.70 -0.75 4.13 4.27 1xjvA1 VAL 277 HB 0.05 -0.04 0.11 -0.04 2.12 2.20 1xjvA1 VAL 277 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1xjvA1 VAL 277 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.88 1xjvA1 LEU 278 H 0.06 0.72 0.30 -0.55 8.37 8.90 1xjvA1 LEU 278 HA -0.13 0.16 0.77 -0.75 4.35 4.39 1xjvA1 LEU 278 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.55 1xjvA1 LEU 278 HB3 -0.19 -0.04 -0.03 -0.04 1.64 1.35 1xjvA1 LEU 278 HG -0.02 0.01 -0.22 -0.04 1.64 1.37 1xjvA1 LEU 278 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 1xjvA1 LEU 278 HD23 -0.24 0.02 -0.15 -0.04 0.89 0.48 1xjvA1 PRO 279 HA 0.06 0.11 0.53 -0.51 4.44 4.63 1xjvA1 PRO 279 HB2 0.03 -0.10 0.07 -0.04 2.28 2.24 1xjvA1 PRO 279 HB3 0.06 0.11 0.09 -0.04 2.02 2.24 1xjvA1 PRO 279 HG2 -0.04 -0.12 -0.01 -0.04 2.03 1.83 1xjvA1 PRO 279 HG3 0.11 0.12 0.03 -0.04 2.03 2.26 1xjvA1 PRO 279 HD2 -0.34 0.06 0.22 -0.04 3.68 3.58 1xjvA1 PRO 279 HD3 0.10 0.31 0.18 -0.04 3.65 4.20 1xjvA1 GLU 280 H 0.05 0.18 0.17 -0.55 8.60 8.45 1xjvA1 GLU 280 HA -0.08 0.14 0.46 -0.75 4.29 4.06 1xjvA1 GLU 280 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 1xjvA1 GLU 280 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1xjvA1 GLU 280 HG2 0.14 0.05 0.04 -0.04 2.34 2.53 1xjvA1 GLU 280 HG3 0.16 -0.03 0.10 -0.04 2.34 2.53 1xjvA1 SER 281 H -0.01 0.02 -0.53 -0.55 8.46 7.39 1xjvA1 SER 281 HA -0.02 0.15 0.52 -0.75 4.49 4.38 1xjvA1 SER 281 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1xjvA1 SER 281 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1xjvA1 ASN 282 H -0.09 0.41 -0.43 -0.55 8.53 7.88 1xjvA1 ASN 282 HA -0.09 0.09 0.60 -0.75 4.76 4.61 1xjvA1 ASN 282 HB2 -0.29 0.05 0.07 -0.04 2.88 2.67 1xjvA1 ASN 282 HB3 -0.20 0.12 0.11 -0.04 2.79 2.78 1xjvA1 ASN 282 HD21 -0.34 0.03 -0.02 -0.04 7.03 6.66 1xjvA1 ASN 282 HD22 -0.82 0.07 -0.00 -0.04 7.74 6.95 1xjvA1 SER 283 H -0.05 0.22 0.17 -0.55 8.46 8.25 1xjvA1 SER 283 HA -0.06 0.11 0.35 -0.75 4.49 4.12 1xjvA1 SER 283 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 1xjvA1 SER 283 HB3 -0.02 0.07 0.12 -0.04 3.93 4.06 1xjvA1 ASP 284 H -0.10 0.09 -0.26 -0.55 8.40 7.58 1xjvA1 ASP 284 HA -0.07 0.12 0.49 -0.75 4.63 4.42 1xjvA1 ASP 284 HB2 -0.10 -0.01 -0.00 -0.04 2.71 2.55 1xjvA1 ASP 284 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.63 1xjvA1 VAL 285 H -0.17 0.24 -0.33 -0.55 8.24 7.43 1xjvA1 VAL 285 HA -0.35 0.05 0.41 -0.75 4.13 3.49 1xjvA1 VAL 285 HB -0.25 0.28 0.10 -0.04 2.12 2.21 1xjvA1 VAL 285 HG13 -0.85 -0.02 -0.11 -0.04 0.97 -0.05 1xjvA1 VAL 285 HG23 -0.21 0.01 -0.10 -0.04 0.95 0.60 1xjvA1 ASP 286 H -0.15 0.28 -0.24 -0.55 8.40 7.74 1xjvA1 ASP 286 HA -0.15 0.04 0.35 -0.75 4.63 4.11 1xjvA1 ASP 286 HB2 -0.08 0.14 0.11 -0.04 2.71 2.84 1xjvA1 ASP 286 HB3 -0.07 -0.02 -0.02 -0.04 2.70 2.54 1xjvA1 GLN 287 H -0.11 0.31 -0.25 -0.55 8.47 7.88 1xjvA1 GLN 287 HA -0.08 0.03 0.45 -0.75 4.36 4.02 1xjvA1 GLN 287 HB2 -0.06 0.01 0.10 -0.04 2.15 2.16 1xjvA1 GLN 287 HB3 -0.08 0.10 0.13 -0.04 2.02 2.14 1xjvA1 GLN 287 HG2 -0.05 0.01 -0.01 -0.04 2.40 2.31 1xjvA1 GLN 287 HG3 -0.07 0.01 -0.23 -0.04 2.39 2.06 1xjvA1 GLN 287 HE21 -0.05 0.00 0.02 -0.04 6.97 6.90 1xjvA1 GLN 287 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.57 1xjvA1 LEU 288 H -0.16 0.50 -0.14 -0.55 8.37 8.02 1xjvA1 LEU 288 HA -0.15 0.04 0.44 -0.75 4.35 3.93 1xjvA1 LEU 288 HB2 -0.14 0.04 0.09 -0.04 1.64 1.58 1xjvA1 LEU 288 HB3 -0.27 0.08 0.18 -0.04 1.64 1.60 1xjvA1 LEU 288 HG -0.13 -0.03 -0.29 -0.04 1.64 1.16 1xjvA1 LEU 288 HD13 -0.19 0.00 0.05 -0.04 0.93 0.74 1xjvA1 LEU 288 HD23 0.00 -0.03 -0.22 -0.04 0.89 0.60 1xjvA1 LYS 289 H -0.23 0.70 -0.12 -0.55 8.42 8.22 1xjvA1 LYS 289 HA -0.08 -0.02 0.34 -0.75 4.32 3.81 1xjvA1 LYS 289 HB2 -0.13 0.17 0.12 -0.04 1.87 1.99 1xjvA1 LYS 289 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.64 1xjvA1 LYS 289 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 1xjvA1 LYS 289 HG3 -0.48 0.17 0.05 -0.04 1.46 1.16 1xjvA1 LYS 289 HD2 -0.18 0.00 -0.08 -0.04 1.69 1.39 1xjvA1 LYS 289 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1xjvA1 LYS 289 HE2 0.10 -0.00 -0.01 -0.04 2.99 3.04 1xjvA1 LYS 289 HE3 -0.39 -0.02 -0.04 -0.04 2.99 2.50 1xjvA1 LYS 290 H -0.10 0.40 -0.36 -0.55 8.42 7.81 1xjvA1 LYS 290 HA -0.04 0.01 0.51 -0.75 4.32 4.04 1xjvA1 LYS 290 HB2 -0.06 0.19 0.18 -0.04 1.87 2.13 1xjvA1 LYS 290 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 1xjvA1 LYS 290 HG2 -0.06 0.21 0.09 -0.04 1.46 1.66 1xjvA1 LYS 290 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1xjvA1 LYS 290 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1xjvA1 LYS 290 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1xjvA1 LYS 290 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xjvA1 LYS 290 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1xjvA1 ASP 291 H -0.11 0.48 -0.04 -0.55 8.40 8.18 1xjvA1 ASP 291 HA -0.08 0.00 0.51 -0.75 4.63 4.31 1xjvA1 ASP 291 HB2 -0.18 0.16 0.20 -0.04 2.71 2.86 1xjvA1 ASP 291 HB3 -0.14 -0.02 0.13 -0.04 2.70 2.63 1xjvA1 LEU 292 H -0.21 0.57 -0.19 -0.55 8.37 7.99 1xjvA1 LEU 292 HA -0.64 -0.01 0.40 -0.75 4.35 3.35 1xjvA1 LEU 292 HB2 -0.11 0.13 0.09 -0.04 1.64 1.71 1xjvA1 LEU 292 HB3 -0.25 -0.06 -0.05 -0.04 1.64 1.24 1xjvA1 LEU 292 HG -0.33 0.33 -0.15 -0.04 1.64 1.44 1xjvA1 LEU 292 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 1xjvA1 LEU 292 HD23 -1.63 -0.02 -0.35 -0.04 0.89 -1.14 1xjvA1 GLU 293 H -0.04 0.54 -0.13 -0.55 8.60 8.42 1xjvA1 GLU 293 HA 0.09 -0.00 0.37 -0.75 4.29 3.99 1xjvA1 GLU 293 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 1xjvA1 GLU 293 HB3 0.00 0.08 0.15 -0.04 1.99 2.19 1xjvA1 GLU 293 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.22 1xjvA1 GLU 293 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1xjvA1 SER 294 H -0.01 0.54 -0.17 -0.55 8.46 8.27 1xjvA1 SER 294 HA 0.02 -0.02 0.42 -0.75 4.49 4.15 1xjvA1 SER 294 HB2 -0.01 0.00 0.14 -0.04 3.95 4.04 1xjvA1 SER 294 HB3 -0.02 0.13 0.19 -0.04 3.93 4.19 1xjvA1 ALA 295 H 0.01 0.52 -0.14 -0.55 8.40 8.24 1xjvA1 ALA 295 HA 0.08 0.06 0.44 -0.75 4.34 4.17 1xjvA1 ALA 295 HB3 0.12 0.04 0.15 -0.04 1.41 1.68 1xjvA1 ASN 296 H 0.20 0.54 -0.28 -0.55 8.53 8.44 1xjvA1 ASN 296 HA 0.26 -0.02 0.27 -0.75 4.76 4.51 1xjvA1 ASN 296 HB2 0.22 0.17 0.17 -0.04 2.88 3.41 1xjvA1 ASN 296 HB3 0.15 -0.06 -0.09 -0.04 2.79 2.75 1xjvA1 ASN 296 HD21 0.56 -0.07 -0.04 -0.04 7.03 7.44 1xjvA1 ASN 296 HD22 0.23 0.01 0.03 -0.04 7.74 7.97 1xjvA1 LEU 297 H 0.09 0.37 -0.33 -0.55 8.37 7.95 1xjvA1 LEU 297 HA 0.05 0.02 0.52 -0.75 4.35 4.18 1xjvA1 LEU 297 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 1xjvA1 LEU 297 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 1xjvA1 LEU 297 HG 0.05 0.27 0.06 -0.04 1.64 1.98 1xjvA1 LEU 297 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1xjvA1 LEU 297 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1xjvA1 THR 298 H 0.06 0.43 -0.14 -0.55 8.28 8.08 1xjvA1 THR 298 HA 0.04 0.05 0.69 -0.75 4.39 4.41 1xjvA1 THR 298 HB 0.04 0.10 0.20 -0.04 4.32 4.63 1xjvA1 THR 298 HG23 0.03 -0.02 0.09 -0.04 1.22 1.28 1xjvA1 ALA 299 H 0.05 0.35 -0.42 -0.55 8.40 7.84 1xjvA1 ALA 299 HA 0.04 -0.03 0.11 -0.75 4.34 3.70 1xjvA1 ALA 299 HB3 0.08 0.12 0.10 -0.04 1.41 1.67