============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 7 1.000 50.415 -1.544 -15.180 -99.200 -91.000 HIS 13 0.900 50.968 -6.764 -1.287 -99.200 -91.000 PHE 16 1.000 43.526 4.395 5.284 -99.200 -91.000 HIS 34 0.900 39.225 3.312 -19.049 -99.200 -91.000 TRP 37 1.040 41.715 1.166 -10.318 -99.200 -91.000 TRP6 37 1.020 43.687 0.632 -9.139 -99.200 -91.000 PHE 50 1.000 31.394 2.432 -2.684 -99.200 -91.000 TYR 52 0.840 35.238 3.342 -5.177 -99.200 -91.000 TYR 73 0.840 40.749 -2.541 -3.912 -99.200 -91.000 PHE 81 1.000 49.024 -0.164 -31.148 -99.200 -91.000 PHE 93 1.000 40.275 -1.105 5.030 -99.200 -91.000 TYR 95 0.840 40.186 -4.756 13.772 -99.200 -91.000 PHE 99 1.000 42.942 -5.821 27.228 -99.200 -91.000 HIS 124 0.900 45.582 -8.174 17.480 -99.200 -91.000 TYR 130 0.840 51.611 -7.151 23.041 -99.200 -91.000 TRP 132 1.040 52.908 -6.613 30.826 -99.200 -91.000 TRP6 132 1.020 51.068 -7.648 31.881 -99.200 -91.000 PHE 134 1.000 54.718 -3.967 41.048 -99.200 -91.000 TYR 137 0.840 55.018 5.875 39.637 -99.200 -91.000 TYR 140 0.840 64.693 -1.818 35.659 -99.200 -91.000 PHE 146 1.000 61.421 -11.588 27.036 -99.200 -91.000 TYR 155 0.840 56.657 -15.190 29.389 -99.200 -91.000 TYR 167 0.840 52.852 -7.342 38.501 -99.200 -91.000 HIS 178 0.900 43.675 5.019 17.396 -99.200 -91.000 TYR 198 0.840 62.167 -23.493 39.377 -99.200 -91.000 PHE 206 1.000 64.938 -20.112 18.619 -99.200 -91.000 PHE 223 1.000 62.734 -14.311 31.230 -99.200 -91.000 TRP 234 1.040 70.415 -15.505 22.244 -99.200 -91.000 TRP6 234 1.020 68.418 -16.370 21.338 -99.200 -91.000 HIS 249 0.900 68.992 -5.279 20.912 -99.200 -91.000 PHE 260 1.000 68.418 -15.190 8.083 -99.200 -91.000 TYR 268 0.840 71.005 -18.731 14.322 -99.200 -91.000 PHE 287 1.000 67.937 -16.461 1.890 -99.200 -91.000 TYR 288 0.840 60.450 -15.904 3.417 -99.200 -91.000 TRP 293 1.040 60.411 -9.985 -13.356 -99.200 -91.000 TRP6 293 1.020 59.816 -12.110 -14.189 -99.200 -91.000 HIS 301 0.900 58.815 -3.711 -33.326 -99.200 -91.000 PHE 309 1.000 62.449 -19.753 -26.840 -99.200 -91.000 TRP 310 1.040 59.181 -12.451 -25.507 -99.200 -91.000 TRP6 310 1.020 57.021 -11.766 -26.163 -99.200 -91.000 TYR 322 0.840 59.651 -18.900 -14.397 -99.200 -91.000 TRP 324 1.040 54.534 -17.973 -20.346 -99.200 -91.000 TRP6 324 1.020 55.920 -16.355 -21.364 -99.200 -91.000 TYR 357 0.840 51.428 -12.403 -26.480 -99.200 -91.000 HIS 365 0.900 58.116 -17.675 1.344 -99.200 -91.000 PHE 369 1.000 51.170 -10.215 -12.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jxaA1 PRO 22 HA -0.00 -0.15 0.18 -0.51 4.44 3.96 3jxaA1 PRO 22 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.26 3jxaA1 PRO 22 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 3jxaA1 PRO 22 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 3jxaA1 PRO 22 HG3 0.01 -0.02 0.01 -0.04 2.03 2.00 3jxaA1 PRO 22 HD2 0.00 -0.01 0.03 -0.04 3.68 3.66 3jxaA1 PRO 22 HD3 0.00 -0.01 0.00 -0.04 3.65 3.61 3jxaA1 GLY 23 H -0.01 0.05 0.04 -0.55 8.43 7.95 3jxaA1 GLY 23 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 3jxaA1 GLY 23 HA3 -0.07 0.14 0.82 -0.51 4.01 4.39 3jxaA1 SER 24 H -0.24 0.77 0.33 -0.55 8.46 8.79 3jxaA1 SER 24 HA -0.41 0.08 0.69 -0.75 4.49 4.11 3jxaA1 SER 24 HB2 -0.12 0.06 0.03 -0.04 3.95 3.88 3jxaA1 SER 24 HB3 -0.12 0.05 -0.28 -0.04 3.93 3.53 3jxaA1 GLY 25 H -0.25 0.09 0.03 -0.55 8.43 7.76 3jxaA1 GLY 25 HA2 0.05 -0.01 0.40 -0.51 4.01 3.95 3jxaA1 GLY 25 HA3 -0.03 0.05 0.16 -0.51 4.01 3.68 3jxaA1 PRO 26 HA -0.11 0.24 0.39 -0.51 4.44 4.45 3jxaA1 PRO 26 HB2 -0.27 -0.01 -0.16 -0.04 2.28 1.80 3jxaA1 PRO 26 HB3 -0.20 0.03 -0.15 -0.04 2.02 1.65 3jxaA1 PRO 26 HG2 -0.09 0.18 -0.11 -0.04 2.03 1.97 3jxaA1 PRO 26 HG3 -0.05 0.00 -0.18 -0.04 2.03 1.76 3jxaA1 PRO 26 HD2 -0.05 0.09 -0.11 -0.04 3.68 3.57 3jxaA1 PRO 26 HD3 0.03 -0.01 0.02 -0.04 3.65 3.65 3jxaA1 VAL 27 H -0.14 0.62 0.31 -0.55 8.24 8.47 3jxaA1 VAL 27 HA -0.21 0.10 0.47 -0.75 4.13 3.73 3jxaA1 VAL 27 HB -0.07 0.03 0.07 -0.04 2.12 2.11 3jxaA1 VAL 27 HG13 -0.06 0.03 -0.18 -0.04 0.97 0.72 3jxaA1 VAL 27 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.66 3jxaA1 PHE 28 H -0.04 0.15 0.05 -0.55 8.34 7.94 3jxaA1 PHE 28 HA -0.05 0.10 0.60 -0.75 4.62 4.51 3jxaA1 PHE 28 HB2 -0.04 -0.01 0.06 -0.04 3.15 3.12 3jxaA1 PHE 28 HB3 -0.04 0.02 -0.20 -0.04 3.06 2.80 3jxaA1 PHE 28 HD2 -0.08 0.06 -0.11 -0.04 7.28 7.11 3jxaA1 PHE 28 HE2 -0.17 0.04 -0.43 -0.04 7.38 6.77 3jxaA1 PHE 28 HZ -0.21 0.11 -0.20 -0.04 7.32 6.98 3jxaA1 VAL 29 H 0.13 0.56 0.44 -0.55 8.24 8.82 3jxaA1 VAL 29 HA 0.06 0.13 0.79 -0.75 4.13 4.35 3jxaA1 VAL 29 HB 0.05 -0.00 -0.07 -0.04 2.12 2.06 3jxaA1 VAL 29 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 3jxaA1 VAL 29 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.81 3jxaA1 GLN 30 H 0.10 0.40 0.26 -0.55 8.47 8.68 3jxaA1 GLN 30 HA 0.01 0.16 0.61 -0.75 4.36 4.39 3jxaA1 GLN 30 HB2 0.04 -0.11 -0.01 -0.04 2.15 2.03 3jxaA1 GLN 30 HB3 0.01 0.04 -0.20 -0.04 2.02 1.83 3jxaA1 GLN 30 HG2 0.01 0.11 0.12 -0.04 2.40 2.60 3jxaA1 GLN 30 HG3 0.02 -0.01 -0.13 -0.04 2.39 2.23 3jxaA1 GLN 30 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3jxaA1 GLN 30 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.71 3jxaA1 GLU 31 H -0.06 0.20 0.09 -0.55 8.60 8.27 3jxaA1 GLU 31 HA -0.29 0.19 1.01 -0.75 4.29 4.44 3jxaA1 GLU 31 HB2 -0.17 -0.01 0.03 -0.04 2.09 1.91 3jxaA1 GLU 31 HB3 -0.34 0.09 0.12 -0.04 1.99 1.82 3jxaA1 GLU 31 HG2 -1.01 0.05 -0.09 -0.04 2.34 1.24 3jxaA1 GLU 31 HG3 -0.20 -0.06 -0.30 -0.04 2.34 1.74 3jxaA1 PRO 32 HA -0.01 0.09 0.38 -0.51 4.44 4.40 3jxaA1 PRO 32 HB2 0.00 -0.00 -0.14 -0.04 2.28 2.10 3jxaA1 PRO 32 HB3 0.18 -0.00 -0.05 -0.04 2.02 2.10 3jxaA1 PRO 32 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.91 3jxaA1 PRO 32 HG3 0.03 0.07 0.01 -0.04 2.03 2.10 3jxaA1 PRO 32 HD2 -0.27 0.10 0.17 -0.04 3.68 3.64 3jxaA1 PRO 32 HD3 -0.38 0.03 0.30 -0.04 3.65 3.56 3jxaA1 SER 33 H -0.06 0.14 0.20 -0.55 8.46 8.20 3jxaA1 SER 33 HA -0.14 0.16 0.96 -0.75 4.49 4.71 3jxaA1 SER 33 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.99 3jxaA1 SER 33 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 3jxaA1 HIS 34 H -0.17 0.09 0.19 -0.55 8.41 7.97 3jxaA1 HIS 34 HA -0.01 0.06 0.50 -0.75 4.63 4.42 3jxaA1 HIS 34 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 3jxaA1 HIS 34 HB3 -0.01 0.03 0.09 -0.04 3.20 3.26 3jxaA1 HIS 34 HD2 -0.00 -0.00 0.13 -0.04 6.97 7.05 3jxaA1 HIS 34 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 3jxaA1 VAL 35 H 0.06 0.61 0.36 -0.55 8.24 8.72 3jxaA1 VAL 35 HA 0.01 0.11 0.89 -0.75 4.13 4.38 3jxaA1 VAL 35 HB -0.09 -0.00 0.10 -0.04 2.12 2.09 3jxaA1 VAL 35 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 3jxaA1 VAL 35 HG23 -0.05 0.08 -0.14 -0.04 0.95 0.80 3jxaA1 MET 36 H 0.01 0.21 0.10 -0.55 8.47 8.24 3jxaA1 MET 36 HA -0.05 0.24 0.80 -0.75 4.52 4.76 3jxaA1 MET 36 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.22 3jxaA1 MET 36 HB3 -0.02 -0.03 -0.00 -0.04 2.03 1.94 3jxaA1 MET 36 HG2 -0.02 0.07 -0.05 -0.04 2.63 2.59 3jxaA1 MET 36 HG3 -0.02 -0.03 -0.04 -0.04 2.56 2.44 3jxaA1 MET 36 HE3 0.01 0.06 -0.67 -0.04 2.10 1.47 3jxaA1 PHE 37 H -0.07 0.74 0.21 -0.55 8.34 8.67 3jxaA1 PHE 37 HA -0.04 0.21 0.86 -0.75 4.62 4.89 3jxaA1 PHE 37 HB2 -0.18 -0.04 -0.03 -0.04 3.15 2.86 3jxaA1 PHE 37 HB3 -0.25 -0.01 0.06 -0.04 3.06 2.82 3jxaA1 PHE 37 HD2 0.15 -0.06 -0.05 -0.04 7.28 7.28 3jxaA1 PHE 37 HE2 0.04 -0.03 0.03 -0.04 7.38 7.38 3jxaA1 PHE 37 HZ 0.02 -0.01 0.11 -0.04 7.32 7.40 3jxaA1 PRO 38 HA -0.12 0.06 0.54 -0.51 4.44 4.41 3jxaA1 PRO 38 HB2 -0.44 -0.09 0.05 -0.04 2.28 1.76 3jxaA1 PRO 38 HB3 -0.20 0.03 0.10 -0.04 2.02 1.91 3jxaA1 PRO 38 HG2 -0.31 0.07 0.12 -0.04 2.03 1.86 3jxaA1 PRO 38 HG3 -0.19 0.13 0.01 -0.04 2.03 1.94 3jxaA1 PRO 38 HD2 -1.16 0.09 0.27 -0.04 3.68 2.83 3jxaA1 PRO 38 HD3 -0.25 0.31 0.33 -0.04 3.65 4.00 3jxaA1 LEU 39 H -0.05 0.28 0.15 -0.55 8.37 8.20 3jxaA1 LEU 39 HA 0.10 0.22 0.84 -0.75 4.35 4.75 3jxaA1 LEU 39 HB2 0.01 0.04 0.20 -0.04 1.64 1.85 3jxaA1 LEU 39 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.77 3jxaA1 LEU 39 HG 0.22 0.05 -0.15 -0.04 1.64 1.72 3jxaA1 LEU 39 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3jxaA1 LEU 39 HD23 -0.21 -0.00 -0.09 -0.04 0.89 0.54 3jxaA1 ASP 40 H -0.11 0.17 -0.51 -0.55 8.40 7.41 3jxaA1 ASP 40 HA 0.00 0.15 0.33 -0.75 4.63 4.36 3jxaA1 ASP 40 HB2 0.06 0.02 0.05 -0.04 2.71 2.81 3jxaA1 ASP 40 HB3 0.00 0.11 0.02 -0.04 2.70 2.79 3jxaA1 LYS 45 HA 0.05 -0.07 0.22 -0.75 4.32 3.77 3jxaA1 LYS 45 HB2 -0.01 0.08 -0.00 -0.04 1.87 1.90 3jxaA1 LYS 45 HB3 0.15 -0.09 0.29 -0.04 1.79 2.10 3jxaA1 LYS 45 HG2 0.11 -0.04 -3.06 -0.04 1.46 -1.57 3jxaA1 LYS 45 HG3 0.05 0.05 1.00 -0.04 1.46 2.52 3jxaA1 LYS 45 HD2 0.11 0.03 -0.76 -0.04 1.69 1.02 3jxaA1 LYS 45 HD3 0.30 -0.04 -0.13 -0.04 1.68 1.77 3jxaA1 LYS 45 HE2 0.09 -0.05 0.09 -0.04 2.99 3.08 3jxaA1 LYS 45 HE3 0.06 -0.02 0.33 -0.04 2.99 3.31 3jxaA1 VAL 46 H -0.34 0.11 0.09 -0.55 8.24 7.55 3jxaA1 VAL 46 HA -0.30 -0.04 0.32 -0.75 4.13 3.36 3jxaA1 VAL 46 HB -1.57 -0.01 0.11 -0.04 2.12 0.61 3jxaA1 VAL 46 HG13 -0.37 -0.01 0.09 -0.04 0.97 0.64 3jxaA1 VAL 46 HG23 -0.43 -0.01 -0.18 -0.04 0.95 0.29 3jxaA1 LYS 47 H -0.15 0.13 0.22 -0.55 8.42 8.07 3jxaA1 LYS 47 HA -0.19 0.24 0.97 -0.75 4.32 4.59 3jxaA1 LYS 47 HB2 -0.07 0.09 -0.01 -0.04 1.87 1.83 3jxaA1 LYS 47 HB3 -0.06 -0.03 0.13 -0.04 1.79 1.79 3jxaA1 LYS 47 HG2 -0.05 -0.12 -0.25 -0.04 1.46 1.00 3jxaA1 LYS 47 HG3 -0.07 0.01 -0.28 -0.04 1.46 1.07 3jxaA1 LYS 47 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 3jxaA1 LYS 47 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 3jxaA1 LYS 47 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 3jxaA1 LYS 47 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3jxaA1 LEU 48 H -0.29 0.76 0.11 -0.55 8.37 8.40 3jxaA1 LEU 48 HA -0.16 0.16 0.94 -0.75 4.35 4.53 3jxaA1 LEU 48 HB2 -0.75 -0.00 0.18 -0.04 1.64 1.02 3jxaA1 LEU 48 HB3 -0.29 -0.01 0.04 -0.04 1.64 1.34 3jxaA1 LEU 48 HG -0.51 -0.00 -0.24 -0.04 1.64 0.85 3jxaA1 LEU 48 HD13 -0.90 -0.02 -0.08 -0.04 0.93 -0.12 3jxaA1 LEU 48 HD23 -0.23 0.04 -0.05 -0.04 0.89 0.60 3jxaA1 SER 49 H -0.03 0.18 -0.07 -0.55 8.46 8.00 3jxaA1 SER 49 HA 0.05 -0.00 0.18 -0.75 4.49 3.97 3jxaA1 SER 49 HB2 0.02 -0.01 -0.17 -0.04 3.95 3.76 3jxaA1 SER 49 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 3jxaA1 CYS 50 H 0.11 0.17 -0.05 -0.55 8.50 8.18 3jxaA1 CYS 50 HA -0.00 0.25 0.27 -0.75 4.58 4.35 3jxaA1 CYS 50 HB2 0.10 0.17 -0.12 -0.04 2.97 3.08 3jxaA1 CYS 50 HB3 0.29 0.00 -0.23 -0.04 2.97 2.99 3jxaA1 GLU 51 H 0.07 0.33 0.28 -0.55 8.60 8.73 3jxaA1 GLU 51 HA 0.07 0.22 0.85 -0.75 4.29 4.68 3jxaA1 GLU 51 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 3jxaA1 GLU 51 HB3 0.05 0.12 -0.02 -0.04 1.99 2.10 3jxaA1 GLU 51 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 3jxaA1 GLU 51 HG3 0.06 -0.16 -0.11 -0.04 2.34 2.09 3jxaA1 VAL 52 H 0.03 0.27 0.15 -0.55 8.24 8.14 3jxaA1 VAL 52 HA 0.01 0.11 1.09 -0.75 4.13 4.59 3jxaA1 VAL 52 HB -0.05 -0.03 -0.25 -0.04 2.12 1.74 3jxaA1 VAL 52 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 3jxaA1 VAL 52 HG23 -0.27 0.03 -0.18 -0.04 0.95 0.49 3jxaA1 LYS 53 H -0.05 0.61 0.34 -0.55 8.42 8.77 3jxaA1 LYS 53 HA -0.01 0.18 0.84 -0.75 4.32 4.57 3jxaA1 LYS 53 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.88 3jxaA1 LYS 53 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.71 3jxaA1 LYS 53 HG2 -0.03 0.10 0.02 -0.04 1.46 1.51 3jxaA1 LYS 53 HG3 -0.03 -0.00 -0.30 -0.04 1.46 1.09 3jxaA1 LYS 53 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.56 3jxaA1 LYS 53 HD3 0.00 0.00 -0.07 -0.04 1.68 1.57 3jxaA1 LYS 53 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.84 3jxaA1 LYS 53 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.82 3jxaA1 GLY 54 H -0.01 0.20 0.12 -0.55 8.43 8.19 3jxaA1 GLY 54 HA2 -0.04 0.03 0.21 -0.51 4.01 3.70 3jxaA1 GLY 54 HA3 -0.04 0.16 0.35 -0.51 4.01 3.97 3jxaA1 ASN 55 H -0.02 0.44 0.08 -0.55 8.53 8.48 3jxaA1 ASN 55 HA 0.04 -0.00 0.68 -0.75 4.76 4.72 3jxaA1 ASN 55 HB2 0.01 0.08 -0.16 -0.04 2.88 2.77 3jxaA1 ASN 55 HB3 -0.01 -0.11 0.13 -0.04 2.79 2.75 3jxaA1 ASN 55 HD21 0.04 0.02 -0.03 -0.04 7.03 7.03 3jxaA1 ASN 55 HD22 0.04 -0.06 0.11 -0.04 7.74 7.80 3jxaA1 PRO 56 HA 0.05 0.01 0.38 -0.51 4.44 4.38 3jxaA1 PRO 56 HB2 0.05 0.07 -0.05 -0.04 2.28 2.32 3jxaA1 PRO 56 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 3jxaA1 PRO 56 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 3jxaA1 PRO 56 HG3 0.08 0.05 0.09 -0.04 2.03 2.20 3jxaA1 PRO 56 HD2 0.29 -0.06 0.21 -0.04 3.68 4.07 3jxaA1 PRO 56 HD3 0.38 0.15 0.47 -0.04 3.65 4.61 3jxaA1 LYS 57 H 0.03 0.03 0.15 -0.55 8.42 8.07 3jxaA1 LYS 57 HA 0.02 0.22 0.44 -0.75 4.32 4.23 3jxaA1 LYS 57 HB2 0.02 -0.04 0.19 -0.04 1.87 1.99 3jxaA1 LYS 57 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 3jxaA1 LYS 57 HG2 0.02 0.09 0.03 -0.04 1.46 1.56 3jxaA1 LYS 57 HG3 0.02 -0.06 0.04 -0.04 1.46 1.41 3jxaA1 LYS 57 HD2 0.04 -0.11 -0.15 -0.04 1.69 1.43 3jxaA1 LYS 57 HD3 0.04 0.29 -0.51 -0.04 1.68 1.46 3jxaA1 LYS 57 HE2 0.06 -0.05 -0.04 -0.04 2.99 2.92 3jxaA1 LYS 57 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 3jxaA1 PRO 58 HA 0.03 0.13 0.47 -0.51 4.44 4.55 3jxaA1 PRO 58 HB2 -0.07 -0.03 -0.24 -0.04 2.28 1.90 3jxaA1 PRO 58 HB3 -0.05 -0.03 -0.34 -0.04 2.02 1.57 3jxaA1 PRO 58 HG2 -0.07 0.00 -0.32 -0.04 2.03 1.60 3jxaA1 PRO 58 HG3 -0.02 0.06 -0.23 -0.04 2.03 1.80 3jxaA1 PRO 58 HD2 -0.01 0.07 -0.02 -0.04 3.68 3.68 3jxaA1 PRO 58 HD3 -0.00 0.21 0.01 -0.04 3.65 3.82 3jxaA1 HIS 59 H 0.10 0.53 0.35 -0.55 8.41 8.84 3jxaA1 HIS 59 HA -0.00 0.10 0.78 -0.75 4.63 4.75 3jxaA1 HIS 59 HB2 0.00 -0.00 0.10 -0.04 3.26 3.32 3jxaA1 HIS 59 HB3 -0.01 0.04 0.17 -0.04 3.20 3.36 3jxaA1 HIS 59 HD2 -0.01 -0.02 -0.14 -0.04 6.97 6.76 3jxaA1 HIS 59 HE1 0.04 -0.02 0.06 -0.04 7.75 7.78 3jxaA1 ILE 60 H -0.44 0.15 0.20 -0.55 8.25 7.61 3jxaA1 ILE 60 HA -0.34 0.32 1.14 -0.75 4.18 4.54 3jxaA1 ILE 60 HB -0.11 -0.08 0.08 -0.04 1.89 1.75 3jxaA1 ILE 60 HG12 -0.16 0.02 -0.24 -0.04 1.49 1.07 3jxaA1 ILE 60 HG13 -0.12 -0.01 -0.51 -0.04 1.21 0.53 3jxaA1 ILE 60 HG23 -0.31 0.01 -0.20 -0.04 0.93 0.39 3jxaA1 ILE 60 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 3jxaA1 ARG 61 H -0.35 0.71 0.40 -0.55 8.46 8.67 3jxaA1 ARG 61 HA -0.04 0.12 0.89 -0.75 4.34 4.56 3jxaA1 ARG 61 HB2 -0.01 0.00 -0.02 -0.04 1.90 1.83 3jxaA1 ARG 61 HB3 -0.11 0.06 0.05 -0.04 1.80 1.76 3jxaA1 ARG 61 HG2 -0.00 0.08 -0.19 -0.04 1.67 1.53 3jxaA1 ARG 61 HG3 0.07 -0.03 0.14 -0.04 1.67 1.81 3jxaA1 ARG 61 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 3jxaA1 ARG 61 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.19 3jxaA1 TRP 62 H 0.20 0.17 0.26 -0.55 7.97 8.06 3jxaA1 TRP 62 HA -0.02 0.37 1.16 -0.75 4.62 5.37 3jxaA1 TRP 62 HB2 -0.04 -0.04 0.08 -0.04 3.23 3.19 3jxaA1 TRP 62 HB3 0.04 -0.02 0.02 -0.04 3.23 3.23 3jxaA1 TRP 62 HD1 -0.07 -0.05 -0.15 -0.04 7.22 6.92 3jxaA1 TRP 62 HE1 -0.06 0.32 -0.07 -0.04 10.20 10.34 3jxaA1 TRP 62 HE3 0.05 -0.06 -0.18 -0.04 7.59 7.36 3jxaA1 TRP 62 HZ2 -0.08 0.13 -0.06 -0.04 7.44 7.40 3jxaA1 TRP 62 HZ3 -0.09 -0.01 -0.20 -0.04 7.13 6.79 3jxaA1 TRP 62 HH2 -0.12 0.16 -0.21 -0.04 7.19 6.98 3jxaA1 LYS 63 H 0.29 0.39 0.27 -0.55 8.42 8.82 3jxaA1 LYS 63 HA 0.08 0.22 0.68 -0.75 4.32 4.54 3jxaA1 LYS 63 HB2 0.02 0.02 -0.05 -0.04 1.87 1.82 3jxaA1 LYS 63 HB3 0.01 -0.10 -0.33 -0.04 1.79 1.34 3jxaA1 LYS 63 HG2 0.04 0.01 -0.32 -0.04 1.46 1.14 3jxaA1 LYS 63 HG3 0.01 -0.03 -0.52 -0.04 1.46 0.88 3jxaA1 LYS 63 HD2 0.01 0.15 -0.22 -0.04 1.69 1.58 3jxaA1 LYS 63 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 3jxaA1 LYS 63 HE2 -0.02 -0.03 -0.20 -0.04 2.99 2.70 3jxaA1 LYS 63 HE3 -0.01 -0.04 -0.18 -0.04 2.99 2.71 3jxaA1 LEU 64 H -0.03 0.55 0.14 -0.55 8.37 8.48 3jxaA1 LEU 64 HA -0.42 0.27 0.87 -0.75 4.35 4.31 3jxaA1 LEU 64 HB2 -0.49 -0.01 -0.01 -0.04 1.64 1.09 3jxaA1 LEU 64 HB3 -0.13 0.05 0.14 -0.04 1.64 1.65 3jxaA1 LEU 64 HG -0.17 -0.00 -0.22 -0.04 1.64 1.21 3jxaA1 LEU 64 HD13 -0.64 -0.02 -0.21 -0.04 0.93 0.01 3jxaA1 LEU 64 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 3jxaA1 ASN 65 H -0.16 0.66 0.23 -0.55 8.53 8.72 3jxaA1 ASN 65 HA -0.04 0.01 0.37 -0.75 4.76 4.35 3jxaA1 ASN 65 HB2 -0.05 0.14 -0.16 -0.04 2.88 2.77 3jxaA1 ASN 65 HB3 -0.02 0.01 0.15 -0.04 2.79 2.88 3jxaA1 ASN 65 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 3jxaA1 ASN 65 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 3jxaA1 GLY 66 H -0.04 -0.04 -1.37 -0.55 8.43 6.44 3jxaA1 GLY 66 HA2 -0.00 -0.00 0.08 -0.51 4.01 3.58 3jxaA1 GLY 66 HA3 -0.00 0.20 0.76 -0.51 4.01 4.46 3jxaA1 THR 67 H -0.01 0.58 -0.00 -0.55 8.28 8.29 3jxaA1 THR 67 HA 0.02 0.15 0.84 -0.75 4.39 4.64 3jxaA1 THR 67 HB 0.01 0.03 0.10 -0.04 4.32 4.43 3jxaA1 THR 67 HG23 0.03 0.04 -0.07 -0.04 1.22 1.17 3jxaA1 ASP 68 H 0.03 0.14 0.16 -0.55 8.40 8.18 3jxaA1 ASP 68 HA 0.06 0.24 0.55 -0.75 4.63 4.73 3jxaA1 ASP 68 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 3jxaA1 ASP 68 HB3 0.06 0.01 -0.05 -0.04 2.70 2.68 3jxaA1 VAL 69 H 0.12 0.41 0.25 -0.55 8.24 8.47 3jxaA1 VAL 69 HA 0.11 0.12 0.66 -0.75 4.13 4.27 3jxaA1 VAL 69 HB 0.10 -0.07 0.10 -0.04 2.12 2.21 3jxaA1 VAL 69 HG13 -0.09 -0.01 -0.28 -0.04 0.97 0.54 3jxaA1 VAL 69 HG23 0.08 0.01 -0.05 -0.04 0.95 0.94 3jxaA1 ASP 70 H 0.14 0.23 0.11 -0.55 8.40 8.33 3jxaA1 ASP 70 HA 0.11 0.04 0.65 -0.75 4.63 4.67 3jxaA1 ASP 70 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 3jxaA1 ASP 70 HB3 0.09 0.23 0.26 -0.04 2.70 3.23 3jxaA1 ILE 71 H 0.13 0.23 0.15 -0.55 8.25 8.22 3jxaA1 ILE 71 HA 0.37 0.07 0.10 -0.75 4.18 3.97 3jxaA1 ILE 71 HB 0.13 -0.01 0.13 -0.04 1.89 2.10 3jxaA1 ILE 71 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.23 3jxaA1 ILE 71 HG13 -0.00 0.02 -0.14 -0.04 1.21 1.04 3jxaA1 ILE 71 HG23 0.15 -0.01 -0.26 -0.04 0.93 0.77 3jxaA1 ILE 71 HD13 0.19 0.01 0.04 -0.04 0.88 1.07 3jxaA1 GLY 72 H 0.11 0.08 -0.02 -0.55 8.43 8.06 3jxaA1 GLY 72 HA2 0.08 0.10 0.37 -0.51 4.01 4.06 3jxaA1 GLY 72 HA3 0.06 0.00 0.30 -0.51 4.01 3.86 3jxaA1 MET 73 H 0.09 0.17 -0.93 -0.55 8.47 7.26 3jxaA1 MET 73 HA -0.03 -0.04 0.56 -0.75 4.52 4.25 3jxaA1 MET 73 HB2 -0.01 0.16 0.06 -0.04 2.15 2.32 3jxaA1 MET 73 HB3 0.01 -0.12 -0.24 -0.04 2.03 1.64 3jxaA1 MET 73 HG2 -0.02 -0.04 -0.05 -0.04 2.63 2.48 3jxaA1 MET 73 HG3 -0.03 -0.00 -0.24 -0.04 2.56 2.25 3jxaA1 MET 73 HE3 -0.04 0.01 0.07 -0.04 2.10 2.09 3jxaA1 ASP 74 H -0.20 0.16 0.14 -0.55 8.40 7.96 3jxaA1 ASP 74 HA -0.10 0.08 0.40 -0.75 4.63 4.26 3jxaA1 ASP 74 HB2 -0.14 -0.02 0.05 -0.04 2.71 2.56 3jxaA1 ASP 74 HB3 -0.33 0.02 0.08 -0.04 2.70 2.42 3jxaA1 PHE 75 H -0.06 0.38 0.13 -0.55 8.34 8.24 3jxaA1 PHE 75 HA -0.19 0.09 0.12 -0.75 4.62 3.88 3jxaA1 PHE 75 HB2 -1.11 -0.04 0.01 -0.04 3.15 1.97 3jxaA1 PHE 75 HB3 -0.58 -0.24 0.20 -0.04 3.06 2.40 3jxaA1 PHE 75 HD2 -0.36 -0.08 -0.06 -0.04 7.28 6.74 3jxaA1 PHE 75 HE2 0.02 -0.05 0.01 -0.04 7.38 7.32 3jxaA1 PHE 75 HZ -0.01 -0.03 0.02 -0.04 7.32 7.26 3jxaA1 ARG 76 H -0.05 0.15 0.02 -0.55 8.46 8.03 3jxaA1 ARG 76 HA 0.01 0.26 0.73 -0.75 4.34 4.58 3jxaA1 ARG 76 HB2 -0.01 0.00 0.03 -0.04 1.90 1.89 3jxaA1 ARG 76 HB3 -0.03 -0.09 0.15 -0.04 1.80 1.79 3jxaA1 ARG 76 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 3jxaA1 ARG 76 HG3 0.00 0.02 0.05 -0.04 1.67 1.69 3jxaA1 ARG 76 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3jxaA1 ARG 76 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 3jxaA1 TYR 77 H 0.02 0.08 -0.27 -0.55 8.29 7.57 3jxaA1 TYR 77 HA -0.05 0.30 0.66 -0.75 4.56 4.72 3jxaA1 TYR 77 HB2 0.07 0.16 0.07 -0.04 3.06 3.32 3jxaA1 TYR 77 HB3 -0.01 -0.05 -0.07 -0.04 2.98 2.81 3jxaA1 TYR 77 HD2 0.03 0.21 0.00 -0.04 7.15 7.35 3jxaA1 TYR 77 HE2 0.08 0.01 -0.13 -0.04 6.85 6.77 3jxaA1 SER 78 H 0.06 0.33 0.16 -0.55 8.46 8.46 3jxaA1 SER 78 HA 0.06 0.15 0.79 -0.75 4.49 4.74 3jxaA1 SER 78 HB2 0.03 0.08 -0.18 -0.04 3.95 3.84 3jxaA1 SER 78 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 3jxaA1 VAL 79 H 0.06 0.17 -0.07 -0.55 8.24 7.85 3jxaA1 VAL 79 HA 0.02 0.24 0.39 -0.75 4.13 4.03 3jxaA1 VAL 79 HB 0.11 -0.04 0.15 -0.04 2.12 2.30 3jxaA1 VAL 79 HG13 0.22 0.01 -0.24 -0.04 0.97 0.91 3jxaA1 VAL 79 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 3jxaA1 VAL 80 H 0.02 0.60 0.17 -0.55 8.24 8.48 3jxaA1 VAL 80 HA 0.04 0.02 0.64 -0.75 4.13 4.08 3jxaA1 VAL 80 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 3jxaA1 VAL 80 HG13 0.01 0.04 0.08 -0.04 0.97 1.06 3jxaA1 VAL 80 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 3jxaA1 ASP 81 H 0.05 0.17 0.14 -0.55 8.40 8.21 3jxaA1 ASP 81 HA 0.05 0.01 0.36 -0.75 4.63 4.30 3jxaA1 ASP 81 HB2 0.04 0.10 -0.06 -0.04 2.71 2.75 3jxaA1 ASP 81 HB3 0.04 -0.01 0.20 -0.04 2.70 2.89 3jxaA1 GLY 82 H 0.10 0.09 -0.26 -0.55 8.43 7.82 3jxaA1 GLY 82 HA2 0.12 -0.10 0.27 -0.51 4.01 3.80 3jxaA1 GLY 82 HA3 0.10 0.32 0.60 -0.51 4.01 4.52 3jxaA1 SER 83 H 0.12 0.49 -0.51 -0.55 8.46 8.02 3jxaA1 SER 83 HA 0.31 0.15 0.29 -0.75 4.49 4.49 3jxaA1 SER 83 HB2 0.04 0.16 0.06 -0.04 3.95 4.17 3jxaA1 SER 83 HB3 0.00 -0.05 -0.30 -0.04 3.93 3.54 3jxaA1 LEU 84 H -0.29 0.32 0.19 -0.55 8.37 8.04 3jxaA1 LEU 84 HA -0.30 0.00 0.50 -0.75 4.35 3.79 3jxaA1 LEU 84 HB2 -1.94 0.01 0.02 -0.04 1.64 -0.31 3jxaA1 LEU 84 HB3 -1.85 0.01 0.12 -0.04 1.64 -0.12 3jxaA1 LEU 84 HG -0.69 0.01 -0.55 -0.04 1.64 0.38 3jxaA1 LEU 84 HD13 -0.69 -0.03 -0.11 -0.04 0.93 0.06 3jxaA1 LEU 84 HD23 -1.02 -0.02 -0.13 -0.04 0.89 -0.32 3jxaA1 LEU 85 H -0.15 0.15 0.10 -0.55 8.37 7.92 3jxaA1 LEU 85 HA -0.19 0.34 1.02 -0.75 4.35 4.77 3jxaA1 LEU 85 HB2 -0.03 -0.20 0.18 -0.04 1.64 1.55 3jxaA1 LEU 85 HB3 -0.06 0.11 -0.04 -0.04 1.64 1.61 3jxaA1 LEU 85 HG -0.04 0.22 0.13 -0.04 1.64 1.90 3jxaA1 LEU 85 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 3jxaA1 LEU 85 HD23 -0.08 0.00 -0.26 -0.04 0.89 0.51 3jxaA1 ILE 86 H -0.17 0.72 0.09 -0.55 8.25 8.33 3jxaA1 ILE 86 HA 0.06 0.06 0.70 -0.75 4.18 4.24 3jxaA1 ILE 86 HB -0.16 0.01 0.07 -0.04 1.89 1.77 3jxaA1 ILE 86 HG12 -0.02 0.01 -0.27 -0.04 1.49 1.16 3jxaA1 ILE 86 HG13 -0.28 0.04 -0.36 -0.04 1.21 0.58 3jxaA1 ILE 86 HG23 -0.10 -0.03 -0.17 -0.04 0.93 0.59 3jxaA1 ILE 86 HD13 -0.25 -0.00 -0.11 -0.04 0.88 0.47 3jxaA1 ASN 87 H -0.06 0.18 -0.06 -0.55 8.53 8.04 3jxaA1 ASN 87 HA -0.05 0.27 0.15 -0.75 4.76 4.38 3jxaA1 ASN 87 HB2 -0.02 0.15 0.10 -0.04 2.88 3.06 3jxaA1 ASN 87 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 3jxaA1 ASN 87 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 3jxaA1 ASN 87 HD22 -0.03 0.18 -0.02 -0.04 7.74 7.84 3jxaA1 ASN 88 H -0.09 -0.01 -0.45 -0.55 8.53 7.43 3jxaA1 ASN 88 HA -0.01 0.17 0.34 -0.75 4.76 4.51 3jxaA1 ASN 88 HB2 -0.04 -0.13 -0.06 -0.04 2.88 2.61 3jxaA1 ASN 88 HB3 -0.03 -0.00 0.01 -0.04 2.79 2.73 3jxaA1 ASN 88 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 3jxaA1 ASN 88 HD22 -0.01 -0.10 -0.05 -0.04 7.74 7.54 3jxaA1 PRO 89 HA -0.12 0.01 0.27 -0.51 4.44 4.09 3jxaA1 PRO 89 HB2 0.05 0.01 -0.13 -0.04 2.28 2.17 3jxaA1 PRO 89 HB3 0.11 0.03 -0.03 -0.04 2.02 2.09 3jxaA1 PRO 89 HG2 0.23 0.08 -0.01 -0.04 2.03 2.29 3jxaA1 PRO 89 HG3 -0.15 0.11 -0.02 -0.04 2.03 1.92 3jxaA1 PRO 89 HD2 0.08 0.13 0.05 -0.04 3.68 3.90 3jxaA1 PRO 89 HD3 0.01 0.21 -0.10 -0.04 3.65 3.73 3jxaA1 ASN 90 H -0.23 0.22 0.08 -0.55 8.53 8.06 3jxaA1 ASN 90 HA -0.28 0.16 0.57 -0.75 4.76 4.46 3jxaA1 ASN 90 HB2 -0.12 0.15 0.01 -0.04 2.88 2.89 3jxaA1 ASN 90 HB3 -0.13 0.02 0.03 -0.04 2.79 2.67 3jxaA1 ASN 90 HD21 -0.08 -0.01 -0.03 -0.04 7.03 6.87 3jxaA1 ASN 90 HD22 -0.09 0.11 0.00 -0.04 7.74 7.72 3jxaA1 LYS 91 H -0.42 0.22 0.05 -0.55 8.42 7.71 3jxaA1 LYS 91 HA -0.83 0.12 0.20 -0.75 4.32 3.06 3jxaA1 LYS 91 HB2 -0.31 0.06 0.04 -0.04 1.87 1.62 3jxaA1 LYS 91 HB3 -0.22 -0.04 0.11 -0.04 1.79 1.60 3jxaA1 LYS 91 HG2 -0.01 0.01 -0.32 -0.04 1.46 1.10 3jxaA1 LYS 91 HG3 0.20 0.00 -0.02 -0.04 1.46 1.59 3jxaA1 LYS 91 HD2 0.06 0.04 -0.05 -0.04 1.69 1.70 3jxaA1 LYS 91 HD3 -0.03 0.04 -0.08 -0.04 1.68 1.57 3jxaA1 LYS 91 HE2 -0.23 -0.05 -0.03 -0.04 2.99 2.64 3jxaA1 LYS 91 HE3 -0.12 -0.00 -0.06 -0.04 2.99 2.76 3jxaA1 THR 92 H -0.14 0.10 -0.10 -0.55 8.28 7.59 3jxaA1 THR 92 HA -0.03 0.10 0.17 -0.75 4.39 3.88 3jxaA1 THR 92 HB -0.07 -0.04 0.09 -0.04 4.32 4.26 3jxaA1 THR 92 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.93 3jxaA1 GLN 93 H -0.06 0.17 -0.51 -0.55 8.47 7.52 3jxaA1 GLN 93 HA 0.02 0.24 1.00 -0.75 4.36 4.87 3jxaA1 GLN 93 HB2 0.06 0.02 0.12 -0.04 2.15 2.31 3jxaA1 GLN 93 HB3 0.02 -0.02 -0.08 -0.04 2.02 1.90 3jxaA1 GLN 93 HG2 -0.05 -0.09 -0.07 -0.04 2.40 2.16 3jxaA1 GLN 93 HG3 -0.04 0.06 -0.18 -0.04 2.39 2.19 3jxaA1 GLN 93 HE21 0.13 0.02 -0.03 -0.04 6.97 7.04 3jxaA1 GLN 93 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.55 3jxaA1 ASP 94 H 0.03 0.40 -0.05 -0.55 8.40 8.23 3jxaA1 ASP 94 HA 0.14 0.15 0.84 -0.75 4.63 5.01 3jxaA1 ASP 94 HB2 0.27 0.04 0.01 -0.04 2.71 3.00 3jxaA1 ASP 94 HB3 0.33 -0.02 0.14 -0.04 2.70 3.11 3jxaA1 ALA 95 H 0.10 0.13 -0.19 -0.55 8.40 7.89 3jxaA1 ALA 95 HA 0.26 0.26 0.55 -0.75 4.34 4.66 3jxaA1 ALA 95 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 3jxaA1 GLY 96 H 0.09 0.30 -0.35 -0.55 8.43 7.93 3jxaA1 GLY 96 HA2 0.02 0.20 0.88 -0.51 4.01 4.60 3jxaA1 GLY 96 HA3 -0.04 -0.05 0.23 -0.51 4.01 3.64 3jxaA1 THR 97 H -0.04 0.12 0.18 -0.55 8.28 7.99 3jxaA1 THR 97 HA 0.09 0.23 0.98 -0.75 4.39 4.94 3jxaA1 THR 97 HB 0.07 0.01 -0.20 -0.04 4.32 4.16 3jxaA1 THR 97 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 3jxaA1 TYR 98 H 0.25 0.81 0.37 -0.55 8.29 9.16 3jxaA1 TYR 98 HA 0.08 0.26 0.90 -0.75 4.56 5.04 3jxaA1 TYR 98 HB2 0.05 0.08 0.10 -0.04 3.06 3.25 3jxaA1 TYR 98 HB3 0.25 -0.03 -0.04 -0.04 2.98 3.12 3jxaA1 TYR 98 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.06 3jxaA1 TYR 98 HE2 -0.11 0.06 -0.06 -0.04 6.85 6.70 3jxaA1 GLN 99 H 0.24 0.29 0.30 -0.55 8.47 8.75 3jxaA1 GLN 99 HA -0.03 0.23 0.69 -0.75 4.36 4.49 3jxaA1 GLN 99 HB2 -0.01 -0.01 -0.23 -0.04 2.15 1.85 3jxaA1 GLN 99 HB3 -0.04 -0.06 -0.06 -0.04 2.02 1.81 3jxaA1 GLN 99 HG2 -0.19 -0.07 -0.09 -0.04 2.40 2.01 3jxaA1 GLN 99 HG3 -0.18 0.15 -0.17 -0.04 2.39 2.14 3jxaA1 GLN 99 HE21 -0.04 -0.09 -0.15 -0.04 6.97 6.65 3jxaA1 GLN 99 HE22 -0.36 0.32 -0.11 -0.04 7.69 7.50 3jxaA1 CYS 100 H -0.33 0.25 0.13 -0.55 8.50 7.99 3jxaA1 CYS 100 HA -1.07 0.24 0.95 -0.75 4.58 3.95 3jxaA1 CYS 100 HB2 -1.87 0.03 -0.01 -0.04 2.97 1.08 3jxaA1 CYS 100 HB3 -0.65 -0.04 0.16 -0.04 2.97 2.39 3jxaA1 ILE 101 H -0.43 0.79 0.34 -0.55 8.25 8.40 3jxaA1 ILE 101 HA -0.07 0.23 1.14 -0.75 4.18 4.73 3jxaA1 ILE 101 HB -0.08 0.04 -0.10 -0.04 1.89 1.71 3jxaA1 ILE 101 HG12 -0.18 0.09 0.07 -0.04 1.49 1.42 3jxaA1 ILE 101 HG13 -0.10 -0.02 -0.11 -0.04 1.21 0.95 3jxaA1 ILE 101 HG23 -0.09 -0.01 -0.29 -0.04 0.93 0.49 3jxaA1 ILE 101 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.59 3jxaA1 ALA 102 H -0.10 0.60 0.26 -0.55 8.40 8.61 3jxaA1 ALA 102 HA -0.17 0.33 1.05 -0.75 4.34 4.80 3jxaA1 ALA 102 HB3 -0.24 -0.02 -0.13 -0.04 1.41 0.97 3jxaA1 THR 103 H -0.07 0.69 0.31 -0.55 8.28 8.65 3jxaA1 THR 103 HA -0.04 0.27 1.17 -0.75 4.39 5.03 3jxaA1 THR 103 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 3jxaA1 THR 103 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 3jxaA1 ASN 104 H 0.01 0.46 0.25 -0.55 8.53 8.70 3jxaA1 ASN 104 HA 0.03 0.16 0.40 -0.75 4.76 4.59 3jxaA1 ASN 104 HB2 0.07 -0.02 0.09 -0.04 2.88 2.98 3jxaA1 ASN 104 HB3 0.03 0.07 -0.10 -0.04 2.79 2.75 3jxaA1 ASN 104 HD21 0.17 0.15 -0.07 -0.04 7.03 7.25 3jxaA1 ASN 104 HD22 0.11 0.35 -0.21 -0.04 7.74 7.94 3jxaA1 SER 105 H 0.02 0.19 0.12 -0.55 8.46 8.24 3jxaA1 SER 105 HA -0.11 0.12 0.33 -0.75 4.49 4.08 3jxaA1 SER 105 HB2 -0.65 0.02 0.04 -0.04 3.95 3.32 3jxaA1 SER 105 HB3 -0.30 0.03 0.08 -0.04 3.93 3.70 3jxaA1 PHE 106 H 0.23 0.05 -0.21 -0.55 8.34 7.85 3jxaA1 PHE 106 HA -0.01 0.21 0.49 -0.75 4.62 4.55 3jxaA1 PHE 106 HB2 -0.02 -0.04 -0.10 -0.04 3.15 2.95 3jxaA1 PHE 106 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 3jxaA1 PHE 106 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.14 3jxaA1 PHE 106 HE2 0.00 0.05 0.05 -0.04 7.38 7.44 3jxaA1 PHE 106 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 3jxaA1 GLY 107 H 0.04 0.30 -0.39 -0.55 8.43 7.83 3jxaA1 GLY 107 HA2 -0.01 0.12 0.24 -0.51 4.01 3.85 3jxaA1 GLY 107 HA3 0.01 0.05 1.03 -0.51 4.01 4.59 3jxaA1 THR 108 H -0.05 0.14 0.27 -0.55 8.28 8.10 3jxaA1 THR 108 HA -0.06 0.33 1.10 -0.75 4.39 5.00 3jxaA1 THR 108 HB -0.04 0.03 -0.14 -0.04 4.32 4.13 3jxaA1 THR 108 HG23 -0.04 -0.00 -0.36 -0.04 1.22 0.78 3jxaA1 ILE 109 H -0.11 0.62 0.24 -0.55 8.25 8.45 3jxaA1 ILE 109 HA -0.02 0.10 0.76 -0.75 4.18 4.26 3jxaA1 ILE 109 HB -0.04 0.06 -0.11 -0.04 1.89 1.77 3jxaA1 ILE 109 HG12 -0.30 0.06 -0.02 -0.04 1.49 1.18 3jxaA1 ILE 109 HG13 -0.48 -0.08 -0.08 -0.04 1.21 0.53 3jxaA1 ILE 109 HG23 -0.09 0.00 -0.21 -0.04 0.93 0.59 3jxaA1 ILE 109 HD13 -0.73 0.05 -0.32 -0.04 0.88 -0.16 3jxaA1 VAL 110 H 0.04 0.13 0.02 -0.55 8.24 7.88 3jxaA1 VAL 110 HA -0.01 0.19 0.98 -0.75 4.13 4.54 3jxaA1 VAL 110 HB -0.10 0.07 -0.04 -0.04 2.12 2.01 3jxaA1 VAL 110 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 3jxaA1 VAL 110 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 3jxaA1 SER 111 H -0.19 0.55 0.25 -0.55 8.46 8.53 3jxaA1 SER 111 HA -0.41 0.06 0.62 -0.75 4.49 4.00 3jxaA1 SER 111 HB2 -0.84 -0.06 0.19 -0.04 3.95 3.20 3jxaA1 SER 111 HB3 -0.94 0.04 0.14 -0.04 3.93 3.12 3jxaA1 ARG 112 H -0.44 0.06 0.14 -0.55 8.46 7.67 3jxaA1 ARG 112 HA -0.84 0.01 0.40 -0.75 4.34 3.15 3jxaA1 ARG 112 HB2 0.01 0.06 0.09 -0.04 1.90 2.03 3jxaA1 ARG 112 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 3jxaA1 ARG 112 HG2 -0.22 -0.12 0.08 -0.04 1.67 1.37 3jxaA1 ARG 112 HG3 -0.18 0.12 -0.25 -0.04 1.67 1.32 3jxaA1 ARG 112 HD2 -0.06 0.03 0.03 -0.04 3.22 3.18 3jxaA1 ARG 112 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.15 3jxaA1 GLU 113 H -0.01 0.04 0.12 -0.55 8.60 8.21 3jxaA1 GLU 113 HA -0.07 0.25 0.62 -0.75 4.29 4.33 3jxaA1 GLU 113 HB2 0.07 -0.06 0.08 -0.04 2.09 2.14 3jxaA1 GLU 113 HB3 0.04 -0.03 -0.11 -0.04 1.99 1.85 3jxaA1 GLU 113 HG2 0.00 0.05 -0.14 -0.04 2.34 2.21 3jxaA1 GLU 113 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.24 3jxaA1 ALA 114 H 0.01 0.69 0.25 -0.55 8.40 8.80 3jxaA1 ALA 114 HA -0.40 0.10 0.84 -0.75 4.34 4.12 3jxaA1 ALA 114 HB3 -0.08 0.07 -0.33 -0.04 1.41 1.04 3jxaA1 LYS 115 H 0.40 0.14 0.10 -0.55 8.42 8.50 3jxaA1 LYS 115 HA 0.12 0.06 0.63 -0.75 4.32 4.37 3jxaA1 LYS 115 HB2 0.15 -0.00 0.02 -0.04 1.87 2.00 3jxaA1 LYS 115 HB3 0.28 -0.04 0.14 -0.04 1.79 2.12 3jxaA1 LYS 115 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 3jxaA1 LYS 115 HG3 0.05 0.02 -0.41 -0.04 1.46 1.07 3jxaA1 LYS 115 HD2 0.06 0.06 -0.24 -0.04 1.69 1.53 3jxaA1 LYS 115 HD3 0.05 -0.06 -0.13 -0.04 1.68 1.51 3jxaA1 LYS 115 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.83 3jxaA1 LYS 115 HE3 0.03 -0.00 -0.26 -0.04 2.99 2.71 3jxaA1 LEU 116 H 0.10 0.56 0.27 -0.55 8.37 8.76 3jxaA1 LEU 116 HA -0.08 0.18 1.09 -0.75 4.35 4.78 3jxaA1 LEU 116 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.56 3jxaA1 LEU 116 HB3 0.21 0.14 0.30 -0.04 1.64 2.25 3jxaA1 LEU 116 HG -0.44 0.00 -0.25 -0.04 1.64 0.90 3jxaA1 LEU 116 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.43 3jxaA1 LEU 116 HD23 0.09 0.01 0.02 -0.04 0.89 0.96 3jxaA1 GLN 117 H -0.14 0.69 0.34 -0.55 8.47 8.81 3jxaA1 GLN 117 HA -0.02 0.18 0.94 -0.75 4.36 4.71 3jxaA1 GLN 117 HB2 -0.03 -0.05 0.01 -0.04 2.15 2.04 3jxaA1 GLN 117 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 3jxaA1 GLN 117 HG2 0.01 0.06 -0.31 -0.04 2.40 2.12 3jxaA1 GLN 117 HG3 -0.01 0.05 -0.19 -0.04 2.39 2.20 3jxaA1 GLN 117 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.85 3jxaA1 GLN 117 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.51 3jxaA1 PHE 118 H 0.23 0.18 0.14 -0.55 8.34 8.34 3jxaA1 PHE 118 HA 0.12 0.34 1.03 -0.75 4.62 5.36 3jxaA1 PHE 118 HB2 0.09 -0.08 0.02 -0.04 3.15 3.14 3jxaA1 PHE 118 HB3 0.11 0.06 -0.06 -0.04 3.06 3.13 3jxaA1 PHE 118 HD2 0.16 0.08 -0.16 -0.04 7.28 7.32 3jxaA1 PHE 118 HE2 0.06 0.10 -0.25 -0.04 7.38 7.25 3jxaA1 PHE 118 HZ -0.03 -0.01 -0.14 -0.04 7.32 7.09 3jxaA1 ALA 119 H 0.16 0.56 0.12 -0.55 8.40 8.70 3jxaA1 ALA 119 HA 0.05 0.19 0.77 -0.75 4.34 4.60 3jxaA1 ALA 119 HB3 -0.02 -0.03 -0.07 -0.04 1.41 1.26 3jxaA1 TYR 120 H -0.24 0.44 0.40 -0.55 8.29 8.34 3jxaA1 TYR 120 HA -0.09 0.05 0.53 -0.75 4.56 4.29 3jxaA1 TYR 120 HB2 -0.04 0.01 0.02 -0.04 3.06 3.00 3jxaA1 TYR 120 HB3 -0.02 0.11 -0.22 -0.04 2.98 2.81 3jxaA1 TYR 120 HD2 0.01 0.03 -0.37 -0.04 7.15 6.78 3jxaA1 TYR 120 HE2 -0.00 0.05 -0.24 -0.04 6.85 6.61 3jxaA1 LEU 121 H 0.05 0.23 0.04 -0.55 8.37 8.14 3jxaA1 LEU 121 HA -0.05 0.21 0.66 -0.75 4.35 4.41 3jxaA1 LEU 121 HB2 -0.09 0.00 -0.11 -0.04 1.64 1.39 3jxaA1 LEU 121 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.45 3jxaA1 LEU 121 HG -0.04 0.13 -0.39 -0.04 1.64 1.30 3jxaA1 LEU 121 HD13 -0.15 0.02 -0.14 -0.04 0.93 0.61 3jxaA1 LEU 121 HD23 -0.07 -0.04 -0.27 -0.04 0.89 0.47 3jxaA1 GLU 122 H 0.07 0.55 0.07 -0.55 8.60 8.75 3jxaA1 GLU 122 HA 0.06 0.01 0.54 -0.75 4.29 4.15 3jxaA1 GLU 122 HB2 0.04 0.09 0.06 -0.04 2.09 2.24 3jxaA1 GLU 122 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 3jxaA1 GLU 122 HG2 0.06 -0.04 0.00 -0.04 2.34 2.32 3jxaA1 GLU 122 HG3 0.23 -0.06 -0.07 -0.04 2.34 2.40 3jxaA1 ASN 123 H 0.03 0.04 0.15 -0.55 8.53 8.20 3jxaA1 ASN 123 HA 0.07 0.03 0.51 -0.75 4.76 4.62 3jxaA1 ASN 123 HB2 0.05 -0.03 0.10 -0.04 2.88 2.95 3jxaA1 ASN 123 HB3 0.08 0.11 0.14 -0.04 2.79 3.09 3jxaA1 ASN 123 HD21 0.04 -0.00 0.06 -0.04 7.03 7.08 3jxaA1 ASN 123 HD22 0.03 -0.02 0.08 -0.04 7.74 7.79 3jxaA1 PHE 124 H 0.36 0.10 0.14 -0.55 8.34 8.39 3jxaA1 PHE 124 HA 0.01 0.08 0.60 -0.75 4.62 4.56 3jxaA1 PHE 124 HB2 -0.01 0.09 0.16 -0.04 3.15 3.35 3jxaA1 PHE 124 HB3 -0.00 -0.01 0.12 -0.04 3.06 3.12 3jxaA1 PHE 124 HD2 -0.02 -0.07 -0.05 -0.04 7.28 7.10 3jxaA1 PHE 124 HE2 -0.04 0.11 -0.12 -0.04 7.38 7.28 3jxaA1 PHE 124 HZ -0.06 -0.08 -0.23 -0.04 7.32 6.91 3jxaA1 LYS 125 H 0.12 0.16 0.10 -0.55 8.42 8.25 3jxaA1 LYS 125 HA 0.07 0.21 0.86 -0.75 4.32 4.71 3jxaA1 LYS 125 HB2 0.04 -0.00 0.14 -0.04 1.87 2.01 3jxaA1 LYS 125 HB3 0.04 -0.04 0.22 -0.04 1.79 1.96 3jxaA1 LYS 125 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 3jxaA1 LYS 125 HG3 0.02 0.18 -0.28 -0.04 1.46 1.34 3jxaA1 LYS 125 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3jxaA1 LYS 125 HD3 0.01 -0.05 0.02 -0.04 1.68 1.63 3jxaA1 LYS 125 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 3jxaA1 LYS 125 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3jxaA1 THR 126 H 0.12 0.33 -0.26 -0.55 8.28 7.92 3jxaA1 THR 126 HA 0.04 0.02 0.45 -0.75 4.39 4.15 3jxaA1 THR 126 HB 0.07 -0.02 -0.33 -0.04 4.32 4.00 3jxaA1 THR 126 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 3jxaA1 ARG 127 H 0.02 0.07 0.17 -0.55 8.46 8.16 3jxaA1 ARG 127 HA -0.02 0.28 0.86 -0.75 4.34 4.71 3jxaA1 ARG 127 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 3jxaA1 ARG 127 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 3jxaA1 ARG 127 HG2 -0.02 0.08 0.02 -0.04 1.67 1.71 3jxaA1 ARG 127 HG3 0.01 -0.00 -0.14 -0.04 1.67 1.49 3jxaA1 ARG 127 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3jxaA1 ARG 127 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 3jxaA1 THR 128 H 0.01 0.07 0.12 -0.55 8.28 7.93 3jxaA1 THR 128 HA -0.00 0.29 0.74 -0.75 4.39 4.67 3jxaA1 THR 128 HB 0.01 0.02 0.15 -0.04 4.32 4.46 3jxaA1 THR 128 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 3jxaA1 ARG 129 H 0.02 0.32 0.19 -0.55 8.46 8.44 3jxaA1 ARG 129 HA 0.03 0.02 0.79 -0.75 4.34 4.44 3jxaA1 ARG 129 HB2 0.03 0.04 -0.34 -0.04 1.90 1.59 3jxaA1 ARG 129 HB3 0.04 0.23 -0.10 -0.04 1.80 1.93 3jxaA1 ARG 129 HG2 0.05 0.21 -0.10 -0.04 1.67 1.79 3jxaA1 ARG 129 HG3 0.05 -0.14 0.09 -0.04 1.67 1.62 3jxaA1 ARG 129 HD2 0.08 0.05 -0.11 -0.04 3.22 3.19 3jxaA1 ARG 129 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.18 3jxaA1 SER 130 H 0.03 0.08 0.14 -0.55 8.46 8.17 3jxaA1 SER 130 HA 0.03 -0.03 0.45 -0.75 4.49 4.18 3jxaA1 SER 130 HB2 0.03 0.02 0.05 -0.04 3.95 4.00 3jxaA1 SER 130 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 3jxaA1 THR 131 H 0.03 -0.00 0.22 -0.55 8.28 7.98 3jxaA1 THR 131 HA 0.05 0.24 0.68 -0.75 4.39 4.60 3jxaA1 THR 131 HB 0.05 0.02 0.05 -0.04 4.32 4.40 3jxaA1 THR 131 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 3jxaA1 VAL 132 H 0.04 0.76 0.40 -0.55 8.24 8.89 3jxaA1 VAL 132 HA 0.01 0.15 0.96 -0.75 4.13 4.50 3jxaA1 VAL 132 HB 0.00 0.00 0.08 -0.04 2.12 2.16 3jxaA1 VAL 132 HG13 0.01 0.05 -0.02 -0.04 0.97 0.96 3jxaA1 VAL 132 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.66 3jxaA1 SER 133 H 0.01 0.22 0.12 -0.55 8.46 8.26 3jxaA1 SER 133 HA 0.02 0.35 0.96 -0.75 4.49 5.06 3jxaA1 SER 133 HB2 0.02 0.01 -0.15 -0.04 3.95 3.78 3jxaA1 SER 133 HB3 0.01 -0.02 0.07 -0.04 3.93 3.96 3jxaA1 VAL 134 H 0.01 0.69 0.35 -0.55 8.24 8.75 3jxaA1 VAL 134 HA -0.01 0.19 0.89 -0.75 4.13 4.45 3jxaA1 VAL 134 HB 0.00 -0.04 -0.23 -0.04 2.12 1.81 3jxaA1 VAL 134 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 3jxaA1 VAL 134 HG23 -0.02 0.04 -0.24 -0.04 0.95 0.69 3jxaA1 ARG 135 H -0.00 0.19 0.14 -0.55 8.46 8.23 3jxaA1 ARG 135 HA 0.01 0.08 0.80 -0.75 4.34 4.47 3jxaA1 ARG 135 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.92 3jxaA1 ARG 135 HB3 0.01 0.03 -0.06 -0.04 1.80 1.73 3jxaA1 ARG 135 HG2 0.00 0.07 -0.08 -0.04 1.67 1.61 3jxaA1 ARG 135 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.53 3jxaA1 ARG 135 HD2 -0.00 0.03 -0.46 -0.04 3.22 2.74 3jxaA1 ARG 135 HD3 -0.01 -0.00 -0.23 -0.04 3.22 2.94 3jxaA1 ARG 136 H 0.02 0.19 0.22 -0.55 8.46 8.33 3jxaA1 ARG 136 HA 0.02 0.05 0.35 -0.75 4.34 4.01 3jxaA1 ARG 136 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.85 3jxaA1 ARG 136 HB3 0.02 0.01 0.15 -0.04 1.80 1.94 3jxaA1 ARG 136 HG2 0.02 0.03 -0.26 -0.04 1.67 1.42 3jxaA1 ARG 136 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 3jxaA1 ARG 136 HD2 0.02 0.02 -0.03 -0.04 3.22 3.18 3jxaA1 ARG 136 HD3 0.02 -0.13 0.01 -0.04 3.22 3.08 3jxaA1 GLY 137 H 0.03 0.75 0.29 -0.55 8.43 8.96 3jxaA1 GLY 137 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 3jxaA1 GLY 137 HA3 0.05 0.23 0.76 -0.51 4.01 4.54 3jxaA1 GLN 138 H 0.04 0.40 -0.20 -0.55 8.47 8.15 3jxaA1 GLN 138 HA 0.11 0.13 0.60 -0.75 4.36 4.44 3jxaA1 GLN 138 HB2 0.00 -0.08 0.05 -0.04 2.15 2.08 3jxaA1 GLN 138 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 3jxaA1 GLN 138 HG2 -0.03 -0.09 0.03 -0.04 2.40 2.27 3jxaA1 GLN 138 HG3 -0.00 0.37 0.03 -0.04 2.39 2.75 3jxaA1 GLN 138 HE21 -0.41 0.02 0.02 -0.04 6.97 6.56 3jxaA1 GLN 138 HE22 -0.04 -0.32 0.18 -0.04 7.69 7.46 3jxaA1 GLY 139 H 0.14 0.09 0.16 -0.55 8.43 8.27 3jxaA1 GLY 139 HA2 0.08 0.23 0.57 -0.51 4.01 4.38 3jxaA1 GLY 139 HA3 0.13 -0.02 0.35 -0.51 4.01 3.95 3jxaA1 MET 140 H 0.03 0.60 0.27 -0.55 8.47 8.82 3jxaA1 MET 140 HA -0.01 0.13 0.51 -0.75 4.52 4.39 3jxaA1 MET 140 HB2 -0.07 -0.01 0.04 -0.04 2.15 2.07 3jxaA1 MET 140 HB3 -0.04 0.06 -0.41 -0.04 2.03 1.60 3jxaA1 MET 140 HG2 -0.10 -0.02 -0.13 -0.04 2.63 2.34 3jxaA1 MET 140 HG3 -0.18 -0.03 -0.42 -0.04 2.56 1.89 3jxaA1 MET 140 HE3 -0.11 0.01 -0.17 -0.04 2.10 1.79 3jxaA1 VAL 141 H -0.09 0.23 0.11 -0.55 8.24 7.95 3jxaA1 VAL 141 HA -0.35 0.27 0.98 -0.75 4.13 4.28 3jxaA1 VAL 141 HB -0.11 -0.01 0.06 -0.04 2.12 2.02 3jxaA1 VAL 141 HG13 -0.49 -0.01 -0.25 -0.04 0.97 0.18 3jxaA1 VAL 141 HG23 0.06 0.00 -0.21 -0.04 0.95 0.76 3jxaA1 LEU 142 H -0.46 0.66 0.22 -0.55 8.37 8.24 3jxaA1 LEU 142 HA -0.15 0.16 0.89 -0.75 4.35 4.49 3jxaA1 LEU 142 HB2 -0.82 -0.05 0.15 -0.04 1.64 0.88 3jxaA1 LEU 142 HB3 -0.27 0.09 -0.04 -0.04 1.64 1.37 3jxaA1 LEU 142 HG -0.40 -0.07 -0.22 -0.04 1.64 0.91 3jxaA1 LEU 142 HD13 -0.92 -0.00 -0.10 -0.04 0.93 -0.14 3jxaA1 LEU 142 HD23 -0.13 0.02 -0.04 -0.04 0.89 0.70 3jxaA1 LEU 143 H 0.02 0.20 0.04 -0.55 8.37 8.08 3jxaA1 LEU 143 HA 0.04 -0.04 0.43 -0.75 4.35 4.03 3jxaA1 LEU 143 HB2 0.07 0.07 0.00 -0.04 1.64 1.74 3jxaA1 LEU 143 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.56 3jxaA1 LEU 143 HG -0.02 0.02 -0.09 -0.04 1.64 1.50 3jxaA1 LEU 143 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 3jxaA1 LEU 143 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 3jxaA1 CYS 144 H 0.19 0.04 -0.03 -0.55 8.50 8.15 3jxaA1 CYS 144 HA 0.18 0.08 0.45 -0.75 4.58 4.54 3jxaA1 CYS 144 HB2 0.17 0.06 -0.20 -0.04 2.97 2.96 3jxaA1 CYS 144 HB3 0.11 -0.01 0.10 -0.04 2.97 3.13 3jxaA1 GLY 145 H 0.12 0.05 0.00 -0.55 8.43 8.05 3jxaA1 GLY 145 HA2 0.09 -0.01 0.28 -0.51 4.01 3.86 3jxaA1 GLY 145 HA3 0.14 0.09 0.51 -0.51 4.01 4.23 3jxaA1 PRO 146 HA -0.14 0.07 0.30 -0.51 4.44 4.16 3jxaA1 PRO 146 HB2 0.02 0.06 -0.07 -0.04 2.28 2.25 3jxaA1 PRO 146 HB3 -0.10 0.01 0.00 -0.04 2.02 1.89 3jxaA1 PRO 146 HG2 0.16 0.05 0.02 -0.04 2.03 2.22 3jxaA1 PRO 146 HG3 0.34 0.02 -0.01 -0.04 2.03 2.34 3jxaA1 PRO 146 HD2 0.09 0.09 0.14 -0.04 3.68 3.96 3jxaA1 PRO 146 HD3 0.11 -0.15 0.20 -0.04 3.65 3.78 3jxaA1 PRO 147 HA -0.18 0.07 0.52 -0.51 4.44 4.34 3jxaA1 PRO 147 HB2 -0.15 0.06 -0.14 -0.04 2.28 2.01 3jxaA1 PRO 147 HB3 -0.22 0.04 -0.16 -0.04 2.02 1.64 3jxaA1 PRO 147 HG2 -0.50 0.12 -0.10 -0.04 2.03 1.51 3jxaA1 PRO 147 HG3 -1.38 -0.05 -0.09 -0.04 2.03 0.48 3jxaA1 PRO 147 HD2 -0.33 0.04 0.07 -0.04 3.68 3.42 3jxaA1 PRO 147 HD3 -0.98 0.10 0.10 -0.04 3.65 2.83 3jxaA1 PRO 148 HA -0.02 0.06 0.41 -0.51 4.44 4.38 3jxaA1 PRO 148 HB2 0.13 -0.04 0.01 -0.04 2.28 2.35 3jxaA1 PRO 148 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 3jxaA1 PRO 148 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 3jxaA1 PRO 148 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3jxaA1 PRO 148 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 3jxaA1 PRO 148 HD3 -0.04 0.14 0.19 -0.04 3.65 3.90 3jxaA1 HIS 149 H -0.40 0.27 0.26 -0.55 8.41 7.99 3jxaA1 HIS 149 HA -0.77 0.09 0.70 -0.75 4.63 3.90 3jxaA1 HIS 149 HB2 -0.28 0.03 0.13 -0.04 3.26 3.10 3jxaA1 HIS 149 HB3 -0.20 0.10 -0.30 -0.04 3.20 2.76 3jxaA1 HIS 149 HD2 -0.14 0.10 -0.25 -0.04 6.97 6.64 3jxaA1 HIS 149 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 3jxaA1 SER 150 H -0.56 0.54 0.39 -0.55 8.46 8.28 3jxaA1 SER 150 HA -0.20 0.11 0.60 -0.75 4.49 4.25 3jxaA1 SER 150 HB2 -0.12 0.06 0.04 -0.04 3.95 3.89 3jxaA1 SER 150 HB3 -0.13 0.02 0.23 -0.04 3.93 4.01 3jxaA1 GLY 151 H -0.02 0.14 0.10 -0.55 8.43 8.11 3jxaA1 GLY 151 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 3jxaA1 GLY 151 HA3 -0.03 0.11 0.80 -0.51 4.01 4.38 3jxaA1 GLU 152 H -0.02 0.08 0.14 -0.55 8.60 8.25 3jxaA1 GLU 152 HA 0.01 0.14 0.53 -0.75 4.29 4.21 3jxaA1 GLU 152 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.15 3jxaA1 GLU 152 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.97 3jxaA1 GLU 152 HG2 -0.02 0.12 -0.12 -0.04 2.34 2.28 3jxaA1 GLU 152 HG3 0.01 0.03 0.11 -0.04 2.34 2.45 3jxaA1 LEU 153 H -0.04 0.19 0.23 -0.55 8.37 8.19 3jxaA1 LEU 153 HA -0.21 0.24 1.21 -0.75 4.35 4.84 3jxaA1 LEU 153 HB2 -0.28 0.01 0.01 -0.04 1.64 1.34 3jxaA1 LEU 153 HB3 -0.63 0.02 0.02 -0.04 1.64 1.01 3jxaA1 LEU 153 HG -0.39 0.03 -0.11 -0.04 1.64 1.14 3jxaA1 LEU 153 HD13 -0.84 0.01 -0.12 -0.04 0.93 -0.06 3jxaA1 LEU 153 HD23 -0.25 -0.00 -0.37 -0.04 0.89 0.23 3jxaA1 SER 154 H -0.33 0.79 0.44 -0.55 8.46 8.81 3jxaA1 SER 154 HA -0.06 0.14 0.88 -0.75 4.49 4.70 3jxaA1 SER 154 HB2 -0.09 -0.03 -0.08 -0.04 3.95 3.70 3jxaA1 SER 154 HB3 -0.13 -0.02 0.00 -0.04 3.93 3.74 3jxaA1 TYR 155 H 0.12 0.18 0.16 -0.55 8.29 8.20 3jxaA1 TYR 155 HA -0.07 0.34 1.12 -0.75 4.56 5.21 3jxaA1 TYR 155 HB2 0.02 -0.02 -0.04 -0.04 3.06 2.99 3jxaA1 TYR 155 HB3 0.00 0.06 -0.06 -0.04 2.98 2.95 3jxaA1 TYR 155 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.96 3jxaA1 TYR 155 HE2 -0.03 0.10 -0.24 -0.04 6.85 6.64 3jxaA1 ALA 156 H -0.02 0.53 0.32 -0.55 8.40 8.68 3jxaA1 ALA 156 HA 0.17 0.08 0.48 -0.75 4.34 4.31 3jxaA1 ALA 156 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3jxaA1 TRP 157 H 0.32 0.18 0.17 -0.55 7.97 8.10 3jxaA1 TRP 157 HA 0.06 0.38 1.21 -0.75 4.62 5.51 3jxaA1 TRP 157 HB2 0.07 -0.05 -0.02 -0.04 3.23 3.19 3jxaA1 TRP 157 HB3 0.14 0.04 -0.09 -0.04 3.23 3.27 3jxaA1 TRP 157 HD1 0.00 -0.10 -0.33 -0.04 7.22 6.75 3jxaA1 TRP 157 HE1 -0.05 0.49 -0.16 -0.04 10.20 10.45 3jxaA1 TRP 157 HE3 0.17 -0.04 -0.34 -0.04 7.59 7.34 3jxaA1 TRP 157 HZ2 -0.04 -0.01 -0.19 -0.04 7.44 7.15 3jxaA1 TRP 157 HZ3 0.07 0.11 -0.29 -0.04 7.13 6.98 3jxaA1 TRP 157 HH2 -0.02 0.12 -0.38 -0.04 7.19 6.87 3jxaA1 ILE 158 H 0.24 0.62 0.32 -0.55 8.25 8.88 3jxaA1 ILE 158 HA 0.16 0.15 0.83 -0.75 4.18 4.56 3jxaA1 ILE 158 HB 0.04 -0.02 0.07 -0.04 1.89 1.95 3jxaA1 ILE 158 HG12 0.03 0.02 -0.26 -0.04 1.49 1.24 3jxaA1 ILE 158 HG13 0.02 -0.02 -0.36 -0.04 1.21 0.80 3jxaA1 ILE 158 HG23 -0.01 -0.01 -0.38 -0.04 0.93 0.49 3jxaA1 ILE 158 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.64 3jxaA1 PHE 159 H 0.20 0.92 0.15 -0.55 8.34 9.07 3jxaA1 PHE 159 HA -0.22 0.36 0.99 -0.75 4.62 5.00 3jxaA1 PHE 159 HB2 -0.16 -0.04 -0.08 -0.04 3.15 2.84 3jxaA1 PHE 159 HB3 -0.01 0.02 0.05 -0.04 3.06 3.07 3jxaA1 PHE 159 HD2 -0.69 0.02 -0.12 -0.04 7.28 6.45 3jxaA1 PHE 159 HE2 -0.15 -0.00 -0.27 -0.04 7.38 6.92 3jxaA1 PHE 159 HZ -0.02 0.10 -0.40 -0.04 7.32 6.96 3jxaA1 ASN 160 H -0.44 0.46 0.23 -0.55 8.53 8.23 3jxaA1 ASN 160 HA -0.29 -0.02 0.40 -0.75 4.76 4.10 3jxaA1 ASN 160 HB2 -0.73 0.11 -0.13 -0.04 2.88 2.09 3jxaA1 ASN 160 HB3 -0.29 0.01 0.23 -0.04 2.79 2.69 3jxaA1 ASN 160 HD21 -0.41 0.29 0.14 -0.04 7.03 7.00 3jxaA1 ASN 160 HD22 -0.61 0.01 0.01 -0.04 7.74 7.10 3jxaA1 GLU 161 H -0.14 0.08 -0.26 -0.55 8.60 7.74 3jxaA1 GLU 161 HA -0.19 -0.02 0.22 -0.75 4.29 3.55 3jxaA1 GLU 161 HB2 -0.28 0.28 0.08 -0.04 2.09 2.14 3jxaA1 GLU 161 HB3 -0.40 -0.03 0.11 -0.04 1.99 1.63 3jxaA1 GLU 161 HG2 -0.14 -0.13 -0.37 -0.04 2.34 1.66 3jxaA1 GLU 161 HG3 -0.12 0.01 -0.11 -0.04 2.34 2.08 3jxaA1 TYR 162 H 0.03 0.51 -0.58 -0.55 8.29 7.71 3jxaA1 TYR 162 HA 0.01 0.19 0.94 -0.75 4.56 4.95 3jxaA1 TYR 162 HB2 0.01 0.08 0.01 -0.04 3.06 3.12 3jxaA1 TYR 162 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 3jxaA1 TYR 162 HD2 -0.02 0.11 0.03 -0.04 7.15 7.22 3jxaA1 TYR 162 HE2 -0.02 -0.04 0.00 -0.04 6.85 6.75 3jxaA1 PRO 163 HA 0.14 0.11 0.55 -0.51 4.44 4.73 3jxaA1 PRO 163 HB2 0.14 -0.02 0.04 -0.04 2.28 2.40 3jxaA1 PRO 163 HB3 0.11 0.05 0.08 -0.04 2.02 2.22 3jxaA1 PRO 163 HG2 0.11 0.01 0.08 -0.04 2.03 2.20 3jxaA1 PRO 163 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 3jxaA1 PRO 163 HD2 0.27 0.09 0.21 -0.04 3.68 4.21 3jxaA1 PRO 163 HD3 0.11 0.16 0.17 -0.04 3.65 4.05 3jxaA1 SER 164 H 0.21 0.62 0.33 -0.55 8.46 9.07 3jxaA1 SER 164 HA 0.24 0.05 0.53 -0.75 4.49 4.56 3jxaA1 SER 164 HB2 0.30 -0.06 -0.30 -0.04 3.95 3.85 3jxaA1 SER 164 HB3 0.24 -0.05 -0.04 -0.04 3.93 4.04 3jxaA1 TYR 165 H 0.24 0.10 0.14 -0.55 8.29 8.22 3jxaA1 TYR 165 HA 0.06 0.08 0.42 -0.75 4.56 4.36 3jxaA1 TYR 165 HB2 0.06 0.06 0.08 -0.04 3.06 3.22 3jxaA1 TYR 165 HB3 0.04 -0.05 0.07 -0.04 2.98 3.00 3jxaA1 TYR 165 HD2 0.04 -0.03 -0.12 -0.04 7.15 7.00 3jxaA1 TYR 165 HE2 0.03 -0.06 -0.01 -0.04 6.85 6.77 3jxaA1 GLN 166 H -0.60 0.14 0.21 -0.55 8.47 7.68 3jxaA1 GLN 166 HA -0.12 0.22 0.88 -0.75 4.36 4.59 3jxaA1 GLN 166 HB2 -0.20 -0.05 0.18 -0.04 2.15 2.03 3jxaA1 GLN 166 HB3 -0.13 0.00 0.06 -0.04 2.02 1.91 3jxaA1 GLN 166 HG2 -0.12 -0.03 -0.03 -0.04 2.40 2.17 3jxaA1 GLN 166 HG3 -0.07 0.08 -0.20 -0.04 2.39 2.17 3jxaA1 GLN 166 HE21 -0.08 0.02 0.04 -0.04 6.97 6.91 3jxaA1 GLN 166 HE22 -0.11 -0.03 0.05 -0.04 7.69 7.56 3jxaA1 ASP 167 H -0.02 0.61 0.37 -0.55 8.40 8.81 3jxaA1 ASP 167 HA 0.01 0.07 0.37 -0.75 4.63 4.32 3jxaA1 ASP 167 HB2 0.13 -0.12 0.24 -0.04 2.71 2.92 3jxaA1 ASP 167 HB3 0.08 0.26 -0.06 -0.04 2.70 2.93 3jxaA1 ASN 168 H 0.10 0.14 0.15 -0.55 8.53 8.38 3jxaA1 ASN 168 HA 0.14 0.16 0.48 -0.75 4.76 4.79 3jxaA1 ASN 168 HB2 0.08 -0.04 0.19 -0.04 2.88 3.07 3jxaA1 ASN 168 HB3 0.09 -0.05 0.04 -0.04 2.79 2.83 3jxaA1 ASN 168 HD21 0.01 0.09 -0.03 -0.04 7.03 7.06 3jxaA1 ASN 168 HD22 0.04 -0.08 -0.02 -0.04 7.74 7.63 3jxaA1 ARG 169 H 0.13 -0.10 -0.49 -0.55 8.46 7.46 3jxaA1 ARG 169 HA 0.19 0.20 0.63 -0.75 4.34 4.60 3jxaA1 ARG 169 HB2 0.08 -0.01 -0.03 -0.04 1.90 1.89 3jxaA1 ARG 169 HB3 0.09 0.00 -0.01 -0.04 1.80 1.84 3jxaA1 ARG 169 HG2 0.07 -0.06 -0.00 -0.04 1.67 1.63 3jxaA1 ARG 169 HG3 0.06 -0.01 0.09 -0.04 1.67 1.77 3jxaA1 ARG 169 HD2 0.03 0.24 0.03 -0.04 3.22 3.48 3jxaA1 ARG 169 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 3jxaA1 ARG 170 H 0.10 0.00 -0.01 -0.55 8.46 8.00 3jxaA1 ARG 170 HA 0.01 0.44 1.15 -0.75 4.34 5.18 3jxaA1 ARG 170 HB2 0.00 -0.00 0.23 -0.04 1.90 2.08 3jxaA1 ARG 170 HB3 -0.07 0.03 -0.02 -0.04 1.80 1.71 3jxaA1 ARG 170 HG2 -0.03 0.02 -0.07 -0.04 1.67 1.55 3jxaA1 ARG 170 HG3 0.01 0.04 -0.23 -0.04 1.67 1.44 3jxaA1 ARG 170 HD2 0.05 -0.06 -0.15 -0.04 3.22 3.03 3jxaA1 ARG 170 HD3 0.09 -0.10 -0.05 -0.04 3.22 3.11 3jxaA1 PHE 171 H -0.20 0.63 0.28 -0.55 8.34 8.50 3jxaA1 PHE 171 HA -0.26 0.12 0.94 -0.75 4.62 4.67 3jxaA1 PHE 171 HB2 -1.15 0.12 -0.17 -0.04 3.15 1.91 3jxaA1 PHE 171 HB3 -1.65 -0.05 0.02 -0.04 3.06 1.34 3jxaA1 PHE 171 HD2 -0.24 0.00 -0.16 -0.04 7.28 6.84 3jxaA1 PHE 171 HE2 -0.03 -0.07 -0.18 -0.04 7.38 7.06 3jxaA1 PHE 171 HZ 0.03 -0.07 -0.15 -0.04 7.32 7.10 3jxaA1 VAL 172 H -0.56 0.19 0.10 -0.55 8.24 7.42 3jxaA1 VAL 172 HA -0.19 0.32 1.03 -0.75 4.13 4.54 3jxaA1 VAL 172 HB -0.14 -0.03 0.08 -0.04 2.12 1.98 3jxaA1 VAL 172 HG13 0.18 0.04 -0.40 -0.04 0.97 0.74 3jxaA1 VAL 172 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 3jxaA1 SER 173 H -0.01 0.57 0.07 -0.55 8.46 8.54 3jxaA1 SER 173 HA -0.19 0.11 0.53 -0.75 4.49 4.18 3jxaA1 SER 173 HB2 0.32 0.13 0.01 -0.04 3.95 4.37 3jxaA1 SER 173 HB3 0.14 -0.09 0.13 -0.04 3.93 4.07 3jxaA1 GLN 174 H 0.01 0.17 0.16 -0.55 8.47 8.27 3jxaA1 GLN 174 HA 0.15 0.19 0.66 -0.75 4.36 4.60 3jxaA1 GLN 174 HB2 0.06 -0.02 0.07 -0.04 2.15 2.21 3jxaA1 GLN 174 HB3 0.09 0.08 0.12 -0.04 2.02 2.27 3jxaA1 GLN 174 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.37 3jxaA1 GLN 174 HG3 0.02 0.00 0.02 -0.04 2.39 2.40 3jxaA1 GLN 174 HE21 0.09 0.45 0.09 -0.04 6.97 7.55 3jxaA1 GLN 174 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.57 3jxaA1 GLU 175 H 0.07 -0.06 -0.06 -0.55 8.60 8.00 3jxaA1 GLU 175 HA 0.09 0.21 0.72 -0.75 4.29 4.56 3jxaA1 GLU 175 HB2 0.08 -0.07 0.04 -0.04 2.09 2.10 3jxaA1 GLU 175 HB3 0.07 0.08 0.03 -0.04 1.99 2.14 3jxaA1 GLU 175 HG2 0.10 -0.15 0.03 -0.04 2.34 2.28 3jxaA1 GLU 175 HG3 0.10 0.05 -0.00 -0.04 2.34 2.45 3jxaA1 THR 176 H -0.02 -0.11 -0.14 -0.55 8.28 7.45 3jxaA1 THR 176 HA -0.04 0.35 0.91 -0.75 4.39 4.86 3jxaA1 THR 176 HB 0.02 0.02 0.05 -0.04 4.32 4.37 3jxaA1 THR 176 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 3jxaA1 GLY 177 H -0.37 0.22 -0.09 -0.55 8.43 7.64 3jxaA1 GLY 177 HA2 -0.79 0.16 0.27 -0.51 4.01 3.14 3jxaA1 GLY 177 HA3 -1.23 0.11 0.53 -0.51 4.01 2.91 3jxaA1 ASN 178 H -0.01 -0.08 -0.36 -0.55 8.53 7.52 3jxaA1 ASN 178 HA 0.12 0.14 0.52 -0.75 4.76 4.78 3jxaA1 ASN 178 HB2 0.16 -0.10 -0.02 -0.04 2.88 2.88 3jxaA1 ASN 178 HB3 -0.46 0.10 -0.13 -0.04 2.79 2.26 3jxaA1 ASN 178 HD21 0.07 0.05 -0.05 -0.04 7.03 7.06 3jxaA1 ASN 178 HD22 0.18 0.02 -0.08 -0.04 7.74 7.83 3jxaA1 LEU 179 H -0.46 0.66 0.29 -0.55 8.37 8.32 3jxaA1 LEU 179 HA -0.37 0.21 1.01 -0.75 4.35 4.45 3jxaA1 LEU 179 HB2 -1.97 0.02 -0.05 -0.04 1.64 -0.40 3jxaA1 LEU 179 HB3 -1.55 -0.01 0.12 -0.04 1.64 0.16 3jxaA1 LEU 179 HG -0.55 -0.01 -0.47 -0.04 1.64 0.57 3jxaA1 LEU 179 HD13 -0.34 0.01 -0.22 -0.04 0.93 0.34 3jxaA1 LEU 179 HD23 -0.71 -0.01 -0.16 -0.04 0.89 -0.03 3jxaA1 TYR 180 H -0.02 0.83 0.30 -0.55 8.29 8.85 3jxaA1 TYR 180 HA -0.07 0.22 0.97 -0.75 4.56 4.93 3jxaA1 TYR 180 HB2 -0.20 -0.02 0.08 -0.04 3.06 2.88 3jxaA1 TYR 180 HB3 0.26 0.03 -0.11 -0.04 2.98 3.12 3jxaA1 TYR 180 HD2 0.09 0.12 -0.18 -0.04 7.15 7.14 3jxaA1 TYR 180 HE2 0.07 -0.03 -0.18 -0.04 6.85 6.67 3jxaA1 ILE 181 H 0.01 0.72 0.26 -0.55 8.25 8.69 3jxaA1 ILE 181 HA 0.07 0.35 1.09 -0.75 4.18 4.93 3jxaA1 ILE 181 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 3jxaA1 ILE 181 HG12 -0.14 0.03 -0.11 -0.04 1.49 1.23 3jxaA1 ILE 181 HG13 -0.24 -0.04 -0.38 -0.04 1.21 0.51 3jxaA1 ILE 181 HG23 -0.01 -0.06 -0.26 -0.04 0.93 0.56 3jxaA1 ILE 181 HD13 -0.30 -0.01 -0.13 -0.04 0.88 0.39 3jxaA1 ALA 182 H 0.28 0.77 0.25 -0.55 8.40 9.16 3jxaA1 ALA 182 HA 0.09 -0.06 0.50 -0.75 4.34 4.12 3jxaA1 ALA 182 HB3 -0.00 0.01 0.24 -0.04 1.41 1.62 3jxaA1 LYS 183 H 0.05 0.09 -0.35 -0.55 8.42 7.66 3jxaA1 LYS 183 HA 0.05 0.23 0.41 -0.75 4.32 4.25 3jxaA1 LYS 183 HB2 -0.02 0.34 -0.26 -0.04 1.87 1.89 3jxaA1 LYS 183 HB3 0.01 -0.14 -0.06 -0.04 1.79 1.56 3jxaA1 LYS 183 HG2 0.02 -0.01 -0.39 -0.04 1.46 1.03 3jxaA1 LYS 183 HG3 0.02 0.16 -0.06 -0.04 1.46 1.54 3jxaA1 LYS 183 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.61 3jxaA1 LYS 183 HD3 -0.00 -0.09 -0.04 -0.04 1.68 1.51 3jxaA1 LYS 183 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 3jxaA1 LYS 183 HE3 0.01 0.08 -0.01 -0.04 2.99 3.03 3jxaA1 VAL 184 H 0.03 0.72 0.05 -0.55 8.24 8.49 3jxaA1 VAL 184 HA -0.00 0.03 0.41 -0.75 4.13 3.81 3jxaA1 VAL 184 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 3jxaA1 VAL 184 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 3jxaA1 VAL 184 HG23 -0.02 0.09 -0.08 -0.04 0.95 0.90 3jxaA1 GLU 185 H 0.01 0.17 0.21 -0.55 8.60 8.44 3jxaA1 GLU 185 HA 0.02 0.19 0.86 -0.75 4.29 4.60 3jxaA1 GLU 185 HB2 0.02 -0.05 0.04 -0.04 2.09 2.05 3jxaA1 GLU 185 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 3jxaA1 GLU 185 HG2 0.02 0.12 -0.50 -0.04 2.34 1.94 3jxaA1 GLU 185 HG3 0.02 0.11 -0.05 -0.04 2.34 2.38 3jxaA1 LYS 186 H 0.02 0.20 0.15 -0.55 8.42 8.24 3jxaA1 LYS 186 HA 0.04 0.10 0.34 -0.75 4.32 4.04 3jxaA1 LYS 186 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 3jxaA1 LYS 186 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 3jxaA1 LYS 186 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 3jxaA1 LYS 186 HG3 0.02 0.00 0.11 -0.04 1.46 1.55 3jxaA1 LYS 186 HD2 0.02 -0.09 0.10 -0.04 1.69 1.68 3jxaA1 LYS 186 HD3 0.03 0.15 -0.10 -0.04 1.68 1.73 3jxaA1 LYS 186 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 3jxaA1 LYS 186 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 3jxaA1 SER 187 H 0.03 -0.00 -0.41 -0.55 8.46 7.54 3jxaA1 SER 187 HA 0.08 0.15 0.52 -0.75 4.49 4.48 3jxaA1 SER 187 HB2 0.06 0.06 0.09 -0.04 3.95 4.13 3jxaA1 SER 187 HB3 0.04 -0.01 0.05 -0.04 3.93 3.97 3jxaA1 ASP 188 H 0.06 0.43 -0.41 -0.55 8.40 7.93 3jxaA1 ASP 188 HA -0.11 0.20 0.52 -0.75 4.63 4.49 3jxaA1 ASP 188 HB2 0.03 0.06 0.03 -0.04 2.71 2.79 3jxaA1 ASP 188 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 3jxaA1 VAL 189 H 0.18 0.17 -0.32 -0.55 8.24 7.72 3jxaA1 VAL 189 HA 0.21 0.17 0.51 -0.75 4.13 4.27 3jxaA1 VAL 189 HB 0.11 0.02 0.14 -0.04 2.12 2.35 3jxaA1 VAL 189 HG13 0.08 0.03 -0.04 -0.04 0.97 1.01 3jxaA1 VAL 189 HG23 0.08 -0.03 -0.01 -0.04 0.95 0.95 3jxaA1 GLY 190 H 0.25 0.45 0.40 -0.55 8.43 8.98 3jxaA1 GLY 190 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 3jxaA1 GLY 190 HA3 -0.06 0.08 0.67 -0.51 4.01 4.19 3jxaA1 ASN 191 H -0.20 0.11 0.21 -0.55 8.53 8.10 3jxaA1 ASN 191 HA 0.16 0.31 1.02 -0.75 4.76 5.50 3jxaA1 ASN 191 HB2 -0.06 -0.10 0.10 -0.04 2.88 2.78 3jxaA1 ASN 191 HB3 0.03 0.06 -0.11 -0.04 2.79 2.72 3jxaA1 ASN 191 HD21 -0.00 0.04 -0.10 -0.04 7.03 6.93 3jxaA1 ASN 191 HD22 -0.05 -0.05 -0.03 -0.04 7.74 7.57 3jxaA1 TYR 192 H 0.38 0.62 0.29 -0.55 8.29 9.03 3jxaA1 TYR 192 HA 0.34 0.41 1.14 -0.75 4.56 5.69 3jxaA1 TYR 192 HB2 0.24 0.06 0.18 -0.04 3.06 3.50 3jxaA1 TYR 192 HB3 0.43 -0.02 -0.04 -0.04 2.98 3.31 3jxaA1 TYR 192 HD2 0.09 0.07 -0.08 -0.04 7.15 7.19 3jxaA1 TYR 192 HE2 -0.12 0.02 -0.08 -0.04 6.85 6.63 3jxaA1 THR 193 H 0.32 0.52 0.30 -0.55 8.28 8.87 3jxaA1 THR 193 HA -0.02 0.31 0.94 -0.75 4.39 4.87 3jxaA1 THR 193 HB -0.03 -0.12 0.04 -0.04 4.32 4.17 3jxaA1 THR 193 HG23 -0.19 0.08 -0.28 -0.04 1.22 0.79 3jxaA1 CYS 194 H -0.67 0.26 0.08 -0.55 8.50 7.62 3jxaA1 CYS 194 HA -1.51 0.16 0.84 -0.75 4.58 3.31 3jxaA1 CYS 194 HB2 -1.80 0.03 0.05 -0.04 2.97 1.20 3jxaA1 CYS 194 HB3 -0.58 0.01 0.12 -0.04 2.97 2.47 3jxaA1 VAL 195 H -0.38 0.77 0.36 -0.55 8.24 8.44 3jxaA1 VAL 195 HA -0.16 0.20 1.05 -0.75 4.13 4.47 3jxaA1 VAL 195 HB -0.11 -0.02 -0.05 -0.04 2.12 1.89 3jxaA1 VAL 195 HG13 -0.09 -0.03 -0.05 -0.04 0.97 0.76 3jxaA1 VAL 195 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.59 3jxaA1 VAL 196 H -0.03 0.58 0.25 -0.55 8.24 8.49 3jxaA1 VAL 196 HA -0.27 0.18 0.82 -0.75 4.13 4.10 3jxaA1 VAL 196 HB -0.03 -0.03 0.07 -0.04 2.12 2.10 3jxaA1 VAL 196 HG13 -0.39 -0.00 -0.11 -0.04 0.97 0.42 3jxaA1 VAL 196 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 3jxaA1 THR 197 H -0.35 0.67 0.38 -0.55 8.28 8.42 3jxaA1 THR 197 HA -0.10 0.29 1.04 -0.75 4.39 4.87 3jxaA1 THR 197 HB -0.14 -0.05 -0.00 -0.04 4.32 4.09 3jxaA1 THR 197 HG23 -0.07 -0.02 -0.43 -0.04 1.22 0.66 3jxaA1 ASN 198 H -0.07 0.68 0.16 -0.55 8.53 8.75 3jxaA1 ASN 198 HA -0.13 0.23 0.81 -0.75 4.76 4.92 3jxaA1 ASN 198 HB2 -0.09 0.11 -0.02 -0.04 2.88 2.85 3jxaA1 ASN 198 HB3 -0.04 -0.17 0.14 -0.04 2.79 2.68 3jxaA1 ASN 198 HD21 -0.09 0.31 -0.05 -0.04 7.03 7.16 3jxaA1 ASN 198 HD22 -0.11 0.09 -0.22 -0.04 7.74 7.46 3jxaA1 THR 199 H -0.08 0.78 0.27 -0.55 8.28 8.70 3jxaA1 THR 199 HA -0.05 0.09 0.17 -0.75 4.39 3.84 3jxaA1 THR 199 HB -0.04 -0.00 0.00 -0.04 4.32 4.24 3jxaA1 THR 199 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.96 3jxaA1 VAL 200 H -0.05 0.03 -0.20 -0.55 8.24 7.48 3jxaA1 VAL 200 HA -0.03 0.22 0.70 -0.75 4.13 4.26 3jxaA1 VAL 200 HB -0.03 0.03 0.06 -0.04 2.12 2.14 3jxaA1 VAL 200 HG13 -0.04 -0.03 0.07 -0.04 0.97 0.93 3jxaA1 VAL 200 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.68 3jxaA1 THR 201 H -0.04 -0.01 -0.12 -0.55 8.28 7.56 3jxaA1 THR 201 HA -0.04 0.23 0.83 -0.75 4.39 4.65 3jxaA1 THR 201 HB -0.19 0.01 0.07 -0.04 4.32 4.17 3jxaA1 THR 201 HG23 -0.10 0.00 -0.15 -0.04 1.22 0.93 3jxaA1 ASN 202 H 0.00 0.38 -0.13 -0.55 8.53 8.23 3jxaA1 ASN 202 HA -0.00 0.12 0.24 -0.75 4.76 4.35 3jxaA1 ASN 202 HB2 0.00 0.01 -0.37 -0.04 2.88 2.48 3jxaA1 ASN 202 HB3 0.01 0.10 0.07 -0.04 2.79 2.94 3jxaA1 ASN 202 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 3jxaA1 ASN 202 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 3jxaA1 HIS 203 H 0.20 -0.08 -0.40 -0.55 8.41 7.60 3jxaA1 HIS 203 HA -0.03 0.13 0.66 -0.75 4.63 4.63 3jxaA1 HIS 203 HB2 -0.03 -0.11 0.01 -0.04 3.26 3.09 3jxaA1 HIS 203 HB3 -0.02 0.10 -0.01 -0.04 3.20 3.22 3jxaA1 HIS 203 HD2 -0.01 0.03 0.00 -0.04 6.97 6.95 3jxaA1 HIS 203 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 3jxaA1 LYS 204 H -0.01 0.19 0.20 -0.55 8.42 8.24 3jxaA1 LYS 204 HA -0.03 0.31 1.09 -0.75 4.32 4.94 3jxaA1 LYS 204 HB2 -0.05 0.11 -0.04 -0.04 1.87 1.84 3jxaA1 LYS 204 HB3 -0.04 -0.03 -0.10 -0.04 1.79 1.58 3jxaA1 LYS 204 HG2 -0.03 -0.06 -0.14 -0.04 1.46 1.19 3jxaA1 LYS 204 HG3 -0.04 -0.00 -0.30 -0.04 1.46 1.08 3jxaA1 LYS 204 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 3jxaA1 LYS 204 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.47 3jxaA1 LYS 204 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.78 3jxaA1 LYS 204 HE3 -0.05 0.01 -0.15 -0.04 2.99 2.76 3jxaA1 VAL 205 H -0.00 0.57 0.27 -0.55 8.24 8.53 3jxaA1 VAL 205 HA 0.04 0.12 0.75 -0.75 4.13 4.28 3jxaA1 VAL 205 HB 0.18 -0.06 0.08 -0.04 2.12 2.28 3jxaA1 VAL 205 HG13 0.05 0.00 -0.33 -0.04 0.97 0.65 3jxaA1 VAL 205 HG23 0.10 0.05 -0.09 -0.04 0.95 0.97 3jxaA1 LEU 206 H 0.01 0.14 0.16 -0.55 8.37 8.14 3jxaA1 LEU 206 HA -0.15 0.18 1.03 -0.75 4.35 4.65 3jxaA1 LEU 206 HB2 -0.08 -0.06 0.13 -0.04 1.64 1.59 3jxaA1 LEU 206 HB3 -0.16 0.17 -0.01 -0.04 1.64 1.61 3jxaA1 LEU 206 HG -0.06 -0.07 -0.13 -0.04 1.64 1.34 3jxaA1 LEU 206 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 3jxaA1 LEU 206 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 3jxaA1 GLY 207 H -0.52 0.69 0.33 -0.55 8.43 8.37 3jxaA1 GLY 207 HA2 -2.06 0.06 0.64 -0.51 4.01 2.15 3jxaA1 GLY 207 HA3 -1.10 0.03 0.39 -0.51 4.01 2.83 3jxaA1 PRO 208 HA -0.11 0.15 0.47 -0.51 4.44 4.44 3jxaA1 PRO 208 HB2 -0.03 0.03 -0.39 -0.04 2.28 1.85 3jxaA1 PRO 208 HB3 -0.03 -0.12 -0.51 -0.04 2.02 1.32 3jxaA1 PRO 208 HG2 0.00 0.00 -0.05 -0.04 2.03 1.95 3jxaA1 PRO 208 HG3 -0.03 0.23 -0.04 -0.04 2.03 2.15 3jxaA1 PRO 208 HD2 -0.26 0.11 0.18 -0.04 3.68 3.66 3jxaA1 PRO 208 HD3 -0.64 0.08 0.25 -0.04 3.65 3.31 3jxaA1 PRO 209 HA 0.05 0.16 0.39 -0.51 4.44 4.52 3jxaA1 PRO 209 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 3jxaA1 PRO 209 HB3 0.02 -0.08 -0.07 -0.04 2.02 1.86 3jxaA1 PRO 209 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 3jxaA1 PRO 209 HG3 -0.03 0.01 0.02 -0.04 2.03 1.99 3jxaA1 PRO 209 HD2 -0.03 0.22 0.26 -0.04 3.68 4.09 3jxaA1 PRO 209 HD3 -0.07 0.19 0.24 -0.04 3.65 3.97 3jxaA1 THR 210 H 0.20 0.59 0.34 -0.55 8.28 8.86 3jxaA1 THR 210 HA 0.09 0.29 0.90 -0.75 4.39 4.91 3jxaA1 THR 210 HB 0.11 0.04 0.04 -0.04 4.32 4.47 3jxaA1 THR 210 HG23 0.27 -0.01 0.14 -0.04 1.22 1.58 3jxaA1 PRO 211 HA 0.15 0.23 0.76 -0.51 4.44 5.06 3jxaA1 PRO 211 HB2 0.06 -0.10 0.09 -0.04 2.28 2.29 3jxaA1 PRO 211 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 3jxaA1 PRO 211 HG2 0.04 0.00 0.05 -0.04 2.03 2.08 3jxaA1 PRO 211 HG3 0.05 0.00 -0.02 -0.04 2.03 2.02 3jxaA1 PRO 211 HD2 0.06 0.21 -0.02 -0.04 3.68 3.90 3jxaA1 PRO 211 HD3 0.07 0.36 0.07 -0.04 3.65 4.11 3jxaA1 LEU 212 H 0.24 0.76 0.47 -0.55 8.37 9.29 3jxaA1 LEU 212 HA 0.08 0.28 1.06 -0.75 4.35 5.02 3jxaA1 LEU 212 HB2 0.14 0.01 0.02 -0.04 1.64 1.76 3jxaA1 LEU 212 HB3 0.37 -0.01 0.23 -0.04 1.64 2.19 3jxaA1 LEU 212 HG 0.08 -0.07 -0.27 -0.04 1.64 1.34 3jxaA1 LEU 212 HD13 -0.02 0.04 -0.05 -0.04 0.93 0.86 3jxaA1 LEU 212 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 3jxaA1 ILE 213 H 0.05 0.70 0.34 -0.55 8.25 8.80 3jxaA1 ILE 213 HA 0.07 0.15 0.85 -0.75 4.18 4.50 3jxaA1 ILE 213 HB 0.04 0.02 0.05 -0.04 1.89 1.96 3jxaA1 ILE 213 HG12 0.04 0.05 -0.14 -0.04 1.49 1.40 3jxaA1 ILE 213 HG13 0.03 -0.10 -0.14 -0.04 1.21 0.97 3jxaA1 ILE 213 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 3jxaA1 ILE 213 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 3jxaA1 LEU 214 H 0.04 0.13 0.13 -0.55 8.37 8.12 3jxaA1 LEU 214 HA 0.03 0.28 0.77 -0.75 4.35 4.67 3jxaA1 LEU 214 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 3jxaA1 LEU 214 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 3jxaA1 LEU 214 HG 0.05 -0.04 -0.04 -0.04 1.64 1.57 3jxaA1 LEU 214 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 3jxaA1 LEU 214 HD23 0.03 0.01 -0.23 -0.04 0.89 0.66 3jxaA1 ARG 215 H 0.01 0.69 0.20 -0.55 8.46 8.81 3jxaA1 ARG 215 HA 0.01 0.05 0.55 -0.75 4.34 4.19 3jxaA1 ARG 215 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 3jxaA1 ARG 215 HB3 0.01 -0.15 0.01 -0.04 1.80 1.62 3jxaA1 ARG 215 HG2 0.01 0.02 -0.44 -0.04 1.67 1.21 3jxaA1 ARG 215 HG3 0.00 -0.02 -0.26 -0.04 1.67 1.35 3jxaA1 ARG 215 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 3jxaA1 ARG 215 HD3 0.00 0.10 -0.14 -0.04 3.22 3.13 3jxaA1 ASN 216 H 0.01 0.16 0.12 -0.55 8.53 8.27 3jxaA1 ASN 216 HA 0.01 0.24 0.90 -0.75 4.76 5.16 3jxaA1 ASN 216 HB2 0.01 -0.00 0.21 -0.04 2.88 3.06 3jxaA1 ASN 216 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 3jxaA1 ASN 216 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 3jxaA1 ASN 216 HD22 0.01 0.03 0.00 -0.04 7.74 7.75 3jxaA1 ASP 217 H 0.01 0.09 -0.21 -0.55 8.40 7.73 3jxaA1 ASP 217 HA 0.00 0.17 0.57 -0.75 4.63 4.61 3jxaA1 ASP 217 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.66 3jxaA1 ASP 217 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 3jxaA1 GLY 218 H 0.01 0.11 -0.35 -0.55 8.43 7.65 3jxaA1 GLY 218 HA2 0.01 0.02 0.28 -0.51 4.01 3.80 3jxaA1 GLY 218 HA3 0.00 0.23 0.73 -0.51 4.01 4.47 3jxaA1 VAL 219 H 0.01 0.19 0.14 -0.55 8.24 8.02 3jxaA1 VAL 219 HA 0.01 0.13 0.93 -0.75 4.13 4.45 3jxaA1 VAL 219 HB 0.02 0.19 0.05 -0.04 2.12 2.34 3jxaA1 VAL 219 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 3jxaA1 VAL 219 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3jxaA1 MET 220 H 0.02 0.66 0.15 -0.55 8.47 8.76 3jxaA1 MET 220 HA 0.01 0.06 0.87 -0.75 4.52 4.71 3jxaA1 MET 220 HB2 -0.00 -0.09 -0.05 -0.04 2.15 1.96 3jxaA1 MET 220 HB3 0.05 -0.03 -0.22 -0.04 2.03 1.78 3jxaA1 MET 220 HG2 0.05 -0.06 -0.17 -0.04 2.63 2.41 3jxaA1 MET 220 HG3 0.12 0.49 -0.36 -0.04 2.56 2.77 3jxaA1 MET 220 HE3 -0.06 -0.02 -0.03 -0.04 2.10 1.96 3jxaA1 GLY 221 H 0.03 0.08 0.07 -0.55 8.43 8.06 3jxaA1 GLY 221 HA2 0.04 0.05 0.45 -0.51 4.01 4.05 3jxaA1 GLY 221 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 3jxaA1 GLU 222 H 0.05 0.03 0.14 -0.55 8.60 8.27 3jxaA1 GLU 222 HA 0.05 0.19 0.51 -0.75 4.29 4.28 3jxaA1 GLU 222 HB2 0.02 -0.10 0.12 -0.04 2.09 2.09 3jxaA1 GLU 222 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 3jxaA1 GLU 222 HG2 -0.02 0.05 -0.22 -0.04 2.34 2.11 3jxaA1 GLU 222 HG3 0.01 -0.09 -0.03 -0.04 2.34 2.19 3jxaA1 TYR 223 H -0.19 0.57 0.36 -0.55 8.29 8.48 3jxaA1 TYR 223 HA -0.02 0.02 0.51 -0.75 4.56 4.31 3jxaA1 TYR 223 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.05 3jxaA1 TYR 223 HB3 -0.02 0.09 -0.16 -0.04 2.98 2.85 3jxaA1 TYR 223 HD2 -0.03 0.17 -0.19 -0.04 7.15 7.06 3jxaA1 TYR 223 HE2 -0.03 0.11 -0.09 -0.04 6.85 6.80 3jxaA1 GLU 224 H 0.07 0.10 0.06 -0.55 8.60 8.28 3jxaA1 GLU 224 HA -0.10 -0.04 0.18 -0.75 4.29 3.57 3jxaA1 GLU 224 HB2 -0.04 -0.05 -0.22 -0.04 2.09 1.74 3jxaA1 GLU 224 HB3 -0.01 0.12 -0.06 -0.04 1.99 1.99 3jxaA1 GLU 224 HG2 0.05 -0.10 -0.02 -0.04 2.34 2.22 3jxaA1 GLU 224 HG3 0.01 0.21 -0.36 -0.04 2.34 2.16 3jxaA1 PRO 225 HA -0.17 0.27 0.36 -0.51 4.44 4.39 3jxaA1 PRO 225 HB2 -0.13 -0.03 -0.16 -0.04 2.28 1.92 3jxaA1 PRO 225 HB3 -0.18 0.02 -0.18 -0.04 2.02 1.65 3jxaA1 PRO 225 HG2 -0.12 0.10 -0.35 -0.04 2.03 1.61 3jxaA1 PRO 225 HG3 -0.15 0.05 -0.26 -0.04 2.03 1.63 3jxaA1 PRO 225 HD2 -0.08 0.05 -0.32 -0.04 3.68 3.29 3jxaA1 PRO 225 HD3 -0.10 -0.02 -0.06 -0.04 3.65 3.43 3jxaA1 LYS 226 H -0.07 0.72 0.23 -0.55 8.42 8.75 3jxaA1 LYS 226 HA -0.03 0.11 0.76 -0.75 4.32 4.41 3jxaA1 LYS 226 HB2 0.07 0.07 -0.03 -0.04 1.87 1.94 3jxaA1 LYS 226 HB3 0.09 -0.01 0.15 -0.04 1.79 1.98 3jxaA1 LYS 226 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.33 3jxaA1 LYS 226 HG3 0.01 0.00 -0.44 -0.04 1.46 0.98 3jxaA1 LYS 226 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 3jxaA1 LYS 226 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3jxaA1 LYS 226 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 3jxaA1 LYS 226 HE3 -0.01 0.19 -0.05 -0.04 2.99 3.07 3jxaA1 ILE 227 H -0.08 0.16 -0.02 -0.55 8.25 7.76 3jxaA1 ILE 227 HA -0.15 0.01 0.45 -0.75 4.18 3.74 3jxaA1 ILE 227 HB -0.10 0.01 -0.00 -0.04 1.89 1.76 3jxaA1 ILE 227 HG12 -0.19 -0.00 -0.21 -0.04 1.49 1.05 3jxaA1 ILE 227 HG13 -0.14 -0.05 -0.17 -0.04 1.21 0.80 3jxaA1 ILE 227 HG23 -0.12 -0.00 -0.28 -0.04 0.93 0.49 3jxaA1 ILE 227 HD13 -0.14 0.03 -0.27 -0.04 0.88 0.46 3jxaA1 GLU 228 H -0.10 0.49 0.47 -0.55 8.60 8.91 3jxaA1 GLU 228 HA 0.00 0.20 0.84 -0.75 4.29 4.58 3jxaA1 GLU 228 HB2 0.06 -0.01 0.06 -0.04 2.09 2.15 3jxaA1 GLU 228 HB3 0.17 -0.04 -0.11 -0.04 1.99 1.96 3jxaA1 GLU 228 HG2 0.05 0.06 -0.19 -0.04 2.34 2.23 3jxaA1 GLU 228 HG3 0.15 -0.04 -0.09 -0.04 2.34 2.31 3jxaA1 VAL 229 H -0.16 0.41 0.26 -0.55 8.24 8.20 3jxaA1 VAL 229 HA -0.07 0.20 0.87 -0.75 4.13 4.37 3jxaA1 VAL 229 HB -0.25 -0.07 0.00 -0.04 2.12 1.76 3jxaA1 VAL 229 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 3jxaA1 VAL 229 HG23 -0.88 0.01 -0.18 -0.04 0.95 -0.14 3jxaA1 GLN 230 H 0.00 0.28 0.05 -0.55 8.47 8.26 3jxaA1 GLN 230 HA 0.11 0.32 0.60 -0.75 4.36 4.63 3jxaA1 GLN 230 HB2 -0.21 0.00 0.06 -0.04 2.15 1.97 3jxaA1 GLN 230 HB3 -0.10 -0.03 -0.33 -0.04 2.02 1.52 3jxaA1 GLN 230 HG2 -0.08 -0.09 -0.16 -0.04 2.40 2.03 3jxaA1 GLN 230 HG3 -0.20 0.30 -0.34 -0.04 2.39 2.11 3jxaA1 GLN 230 HE21 -0.16 -0.05 0.01 -0.04 6.97 6.73 3jxaA1 GLN 230 HE22 -0.28 0.18 -0.08 -0.04 7.69 7.46 3jxaA1 PHE 231 H 0.60 0.21 0.16 -0.55 8.34 8.76 3jxaA1 PHE 231 HA 0.06 0.04 0.55 -0.75 4.62 4.52 3jxaA1 PHE 231 HB2 0.06 0.08 0.04 -0.04 3.15 3.29 3jxaA1 PHE 231 HB3 0.11 -0.15 0.17 -0.04 3.06 3.15 3jxaA1 PHE 231 HD2 0.16 0.13 -0.08 -0.04 7.28 7.45 3jxaA1 PHE 231 HE2 0.16 -0.04 -0.10 -0.04 7.38 7.36 3jxaA1 PHE 231 HZ 0.23 0.15 -0.24 -0.04 7.32 7.41 3jxaA1 PRO 232 HA -0.02 0.07 0.40 -0.51 4.44 4.38 3jxaA1 PRO 232 HB2 0.06 0.15 -0.06 -0.04 2.28 2.39 3jxaA1 PRO 232 HB3 0.03 -0.00 0.16 -0.04 2.02 2.16 3jxaA1 PRO 232 HG2 0.07 0.07 0.11 -0.04 2.03 2.24 3jxaA1 PRO 232 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 3jxaA1 PRO 232 HD2 0.19 0.09 0.14 -0.04 3.68 4.05 3jxaA1 PRO 232 HD3 0.15 0.10 0.26 -0.04 3.65 4.11 3jxaA1 GLU 233 H -0.02 0.11 0.18 -0.55 8.60 8.32 3jxaA1 GLU 233 HA -0.04 0.20 0.54 -0.75 4.29 4.23 3jxaA1 GLU 233 HB2 -0.03 0.03 0.18 -0.04 2.09 2.23 3jxaA1 GLU 233 HB3 0.00 -0.03 0.11 -0.04 1.99 2.04 3jxaA1 GLU 233 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 3jxaA1 GLU 233 HG3 -0.00 0.04 0.16 -0.04 2.34 2.51 3jxaA1 THR 234 H 0.04 0.14 -0.23 -0.55 8.28 7.69 3jxaA1 THR 234 HA 0.09 0.18 0.82 -0.75 4.39 4.72 3jxaA1 THR 234 HB 0.04 -0.04 0.10 -0.04 4.32 4.37 3jxaA1 THR 234 HG23 0.05 0.00 -0.14 -0.04 1.22 1.09 3jxaA1 VAL 235 H 0.09 0.73 0.13 -0.55 8.24 8.65 3jxaA1 VAL 235 HA 0.04 0.22 0.97 -0.75 4.13 4.62 3jxaA1 VAL 235 HB 0.06 0.03 0.04 -0.04 2.12 2.21 3jxaA1 VAL 235 HG13 0.23 0.01 -0.32 -0.04 0.97 0.85 3jxaA1 VAL 235 HG23 -0.07 0.00 -0.13 -0.04 0.95 0.71 3jxaA1 PRO 236 HA 0.09 0.18 0.56 -0.51 4.44 4.76 3jxaA1 PRO 236 HB2 0.13 -0.01 0.04 -0.04 2.28 2.39 3jxaA1 PRO 236 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 3jxaA1 PRO 236 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 3jxaA1 PRO 236 HG3 0.02 0.02 0.01 -0.04 2.03 2.03 3jxaA1 PRO 236 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 3jxaA1 PRO 236 HD3 0.03 0.26 -0.01 -0.04 3.65 3.89 3jxaA1 ALA 237 H -0.07 0.71 0.22 -0.55 8.40 8.72 3jxaA1 ALA 237 HA -0.37 0.14 0.87 -0.75 4.34 4.23 3jxaA1 ALA 237 HB3 -1.09 -0.00 -0.14 -0.04 1.41 0.14 3jxaA1 GLU 238 H -0.44 0.15 0.02 -0.55 8.60 7.79 3jxaA1 GLU 238 HA -1.41 0.24 0.57 -0.75 4.29 2.93 3jxaA1 GLU 238 HB2 -0.80 -0.00 0.02 -0.04 2.09 1.27 3jxaA1 GLU 238 HB3 -0.35 -0.05 0.07 -0.04 1.99 1.62 3jxaA1 GLU 238 HG2 -0.27 0.17 -0.22 -0.04 2.34 1.97 3jxaA1 GLU 238 HG3 -0.54 -0.04 0.09 -0.04 2.34 1.82 3jxaA1 LYS 239 H -0.70 0.49 0.36 -0.55 8.42 8.02 3jxaA1 LYS 239 HA 0.11 0.10 0.38 -0.75 4.32 4.17 3jxaA1 LYS 239 HB2 -0.14 -0.04 0.08 -0.04 1.87 1.73 3jxaA1 LYS 239 HB3 -0.20 -0.04 0.19 -0.04 1.79 1.70 3jxaA1 LYS 239 HG2 0.04 0.04 -0.40 -0.04 1.46 1.10 3jxaA1 LYS 239 HG3 0.22 -0.00 0.04 -0.04 1.46 1.67 3jxaA1 LYS 239 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 3jxaA1 LYS 239 HD3 0.06 0.01 -0.06 -0.04 1.68 1.64 3jxaA1 LYS 239 HE2 0.19 -0.04 -0.00 -0.04 2.99 3.10 3jxaA1 LYS 239 HE3 0.51 -0.02 -0.04 -0.04 2.99 3.40 3jxaA1 GLY 240 H 0.11 0.62 0.25 -0.55 8.43 8.86 3jxaA1 GLY 240 HA2 0.03 -0.03 0.30 -0.51 4.01 3.81 3jxaA1 GLY 240 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 3jxaA1 THR 241 H -0.02 0.45 -0.17 -0.55 8.28 7.99 3jxaA1 THR 241 HA -0.03 0.20 0.97 -0.75 4.39 4.78 3jxaA1 THR 241 HB -0.07 -0.03 0.06 -0.04 4.32 4.24 3jxaA1 THR 241 HG23 -0.09 0.03 -0.13 -0.04 1.22 0.99 3jxaA1 THR 242 H -0.03 0.18 0.13 -0.55 8.28 8.01 3jxaA1 THR 242 HA -0.00 0.30 0.89 -0.75 4.39 4.82 3jxaA1 THR 242 HB -0.02 -0.00 0.12 -0.04 4.32 4.37 3jxaA1 THR 242 HG23 -0.02 -0.00 -0.35 -0.04 1.22 0.81 3jxaA1 VAL 243 H -0.04 0.59 0.24 -0.55 8.24 8.48 3jxaA1 VAL 243 HA -0.14 0.11 0.79 -0.75 4.13 4.13 3jxaA1 VAL 243 HB -0.17 -0.02 0.12 -0.04 2.12 2.01 3jxaA1 VAL 243 HG13 -0.28 0.01 -0.18 -0.04 0.97 0.48 3jxaA1 VAL 243 HG23 -0.53 0.02 -0.08 -0.04 0.95 0.32 3jxaA1 LYS 244 H -0.09 0.20 0.14 -0.55 8.42 8.11 3jxaA1 LYS 244 HA -0.13 0.29 1.05 -0.75 4.32 4.77 3jxaA1 LYS 244 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 3jxaA1 LYS 244 HB3 -0.00 -0.02 -0.16 -0.04 1.79 1.57 3jxaA1 LYS 244 HG2 -0.00 0.01 -0.13 -0.04 1.46 1.29 3jxaA1 LYS 244 HG3 -0.03 -0.01 -0.27 -0.04 1.46 1.11 3jxaA1 LYS 244 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 3jxaA1 LYS 244 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.53 3jxaA1 LYS 244 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 3jxaA1 LYS 244 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.83 3jxaA1 LEU 245 H -0.29 0.81 0.29 -0.55 8.37 8.62 3jxaA1 LEU 245 HA -0.06 0.13 0.94 -0.75 4.35 4.60 3jxaA1 LEU 245 HB2 -0.93 -0.06 0.09 -0.04 1.64 0.70 3jxaA1 LEU 245 HB3 -0.41 0.02 -0.03 -0.04 1.64 1.18 3jxaA1 LEU 245 HG -0.52 0.05 -0.16 -0.04 1.64 0.97 3jxaA1 LEU 245 HD13 -0.87 0.00 -0.12 -0.04 0.93 -0.10 3jxaA1 LEU 245 HD23 -0.33 0.03 -0.25 -0.04 0.89 0.30 3jxaA1 GLU 246 H 0.25 0.15 0.13 -0.55 8.60 8.58 3jxaA1 GLU 246 HA 0.30 0.39 1.01 -0.75 4.29 5.23 3jxaA1 GLU 246 HB2 0.21 -0.04 -0.03 -0.04 2.09 2.20 3jxaA1 GLU 246 HB3 0.21 -0.00 -0.17 -0.04 1.99 1.99 3jxaA1 GLU 246 HG2 0.35 0.11 -0.10 -0.04 2.34 2.65 3jxaA1 GLU 246 HG3 0.18 0.02 -0.22 -0.04 2.34 2.28 3jxaA1 CYS 247 H 0.17 0.82 0.27 -0.55 8.50 9.20 3jxaA1 CYS 247 HA -0.01 0.28 0.57 -0.75 4.58 4.67 3jxaA1 CYS 247 HB2 -0.04 -0.01 -0.14 -0.04 2.97 2.75 3jxaA1 CYS 247 HB3 -0.38 0.06 -0.03 -0.04 2.97 2.59 3jxaA1 PHE 248 H -0.15 0.52 0.24 -0.55 8.34 8.40 3jxaA1 PHE 248 HA -0.32 0.16 0.58 -0.75 4.62 4.28 3jxaA1 PHE 248 HB2 -1.14 0.10 -0.23 -0.04 3.15 1.83 3jxaA1 PHE 248 HB3 -0.67 -0.13 -0.07 -0.04 3.06 2.16 3jxaA1 PHE 248 HD2 -0.25 -0.02 -0.16 -0.04 7.28 6.81 3jxaA1 PHE 248 HE2 0.05 0.04 -0.23 -0.04 7.38 7.20 3jxaA1 PHE 248 HZ 0.04 -0.04 -0.20 -0.04 7.32 7.08 3jxaA1 ALA 249 H -0.99 0.32 0.11 -0.55 8.40 7.29 3jxaA1 ALA 249 HA -0.24 0.08 1.00 -0.75 4.34 4.42 3jxaA1 ALA 249 HB3 -0.27 -0.00 -0.24 -0.04 1.41 0.86 3jxaA1 LEU 250 H -0.09 0.49 0.28 -0.55 8.37 8.51 3jxaA1 LEU 250 HA -0.07 0.08 0.85 -0.75 4.35 4.45 3jxaA1 LEU 250 HB2 0.10 0.01 0.12 -0.04 1.64 1.83 3jxaA1 LEU 250 HB3 0.13 0.04 0.12 -0.04 1.64 1.89 3jxaA1 LEU 250 HG 0.11 -0.01 0.00 -0.04 1.64 1.69 3jxaA1 LEU 250 HD13 0.11 -0.02 -0.18 -0.04 0.93 0.80 3jxaA1 LEU 250 HD23 0.24 0.03 -0.21 -0.04 0.89 0.91 3jxaA1 GLY 251 H -0.11 0.51 0.28 -0.55 8.43 8.55 3jxaA1 GLY 251 HA2 -0.90 0.06 0.24 -0.51 4.01 2.90 3jxaA1 GLY 251 HA3 -0.37 0.02 0.31 -0.51 4.01 3.47 3jxaA1 ASN 252 H -0.79 0.43 0.10 -0.55 8.53 7.73 3jxaA1 ASN 252 HA -0.16 -0.06 0.65 -0.75 4.76 4.43 3jxaA1 ASN 252 HB2 -0.06 0.19 -0.13 -0.04 2.88 2.83 3jxaA1 ASN 252 HB3 -0.16 -0.05 0.18 -0.04 2.79 2.73 3jxaA1 ASN 252 HD21 0.03 -0.12 -0.09 -0.04 7.03 6.81 3jxaA1 ASN 252 HD22 0.11 0.35 -0.10 -0.04 7.74 8.05 3jxaA1 PRO 253 HA -0.08 0.08 0.31 -0.51 4.44 4.25 3jxaA1 PRO 253 HB2 -0.07 0.08 -0.07 -0.04 2.28 2.18 3jxaA1 PRO 253 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 3jxaA1 PRO 253 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 3jxaA1 PRO 253 HG3 -0.04 0.05 0.07 -0.04 2.03 2.06 3jxaA1 PRO 253 HD2 -0.10 -0.12 0.14 -0.04 3.68 3.56 3jxaA1 PRO 253 HD3 -0.07 0.17 0.54 -0.04 3.65 4.24 3jxaA1 VAL 254 H -0.06 0.02 0.08 -0.55 8.24 7.73 3jxaA1 VAL 254 HA -0.13 0.29 0.32 -0.75 4.13 3.86 3jxaA1 VAL 254 HB -0.04 -0.01 0.06 -0.04 2.12 2.10 3jxaA1 VAL 254 HG13 -0.01 -0.05 0.07 -0.04 0.97 0.93 3jxaA1 VAL 254 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.68 3jxaA1 PRO 255 HA -0.13 0.19 0.32 -0.51 4.44 4.32 3jxaA1 PRO 255 HB2 -0.25 -0.02 -0.12 -0.04 2.28 1.84 3jxaA1 PRO 255 HB3 -0.18 -0.07 -0.15 -0.04 2.02 1.57 3jxaA1 PRO 255 HG2 -0.27 -0.03 -0.38 -0.04 2.03 1.31 3jxaA1 PRO 255 HG3 -0.22 0.03 -0.20 -0.04 2.03 1.60 3jxaA1 PRO 255 HD2 -0.26 0.16 0.10 -0.04 3.68 3.64 3jxaA1 PRO 255 HD3 -0.20 0.22 0.07 -0.04 3.65 3.70 3jxaA1 THR 256 H -0.10 0.56 0.40 -0.55 8.28 8.60 3jxaA1 THR 256 HA -0.06 0.15 0.87 -0.75 4.39 4.60 3jxaA1 THR 256 HB -0.04 0.04 0.05 -0.04 4.32 4.32 3jxaA1 THR 256 HG23 -0.03 -0.00 0.04 -0.04 1.22 1.19 3jxaA1 ILE 257 H -0.06 0.19 0.16 -0.55 8.25 7.99 3jxaA1 ILE 257 HA -0.20 0.30 1.04 -0.75 4.18 4.57 3jxaA1 ILE 257 HB -0.05 0.02 0.02 -0.04 1.89 1.84 3jxaA1 ILE 257 HG12 -0.15 -0.04 -0.20 -0.04 1.49 1.06 3jxaA1 ILE 257 HG13 -0.10 0.11 -0.10 -0.04 1.21 1.08 3jxaA1 ILE 257 HG23 -0.42 0.00 -0.17 -0.04 0.93 0.30 3jxaA1 ILE 257 HD13 -0.30 -0.04 -0.20 -0.04 0.88 0.30 3jxaA1 LEU 258 H -0.28 0.44 0.33 -0.55 8.37 8.32 3jxaA1 LEU 258 HA -0.01 0.12 0.75 -0.75 4.35 4.45 3jxaA1 LEU 258 HB2 -0.02 0.05 -0.02 -0.04 1.64 1.60 3jxaA1 LEU 258 HB3 -0.08 0.02 -0.03 -0.04 1.64 1.50 3jxaA1 LEU 258 HG -0.02 -0.05 -0.38 -0.04 1.64 1.15 3jxaA1 LEU 258 HD13 0.06 -0.04 0.03 -0.04 0.93 0.93 3jxaA1 LEU 258 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3jxaA1 TRP 259 H 0.25 0.18 0.17 -0.55 7.97 8.02 3jxaA1 TRP 259 HA 0.04 0.33 1.16 -0.75 4.62 5.40 3jxaA1 TRP 259 HB2 0.02 -0.04 0.06 -0.04 3.23 3.23 3jxaA1 TRP 259 HB3 0.06 0.03 0.02 -0.04 3.23 3.29 3jxaA1 TRP 259 HD1 -0.00 -0.04 -0.09 -0.04 7.22 7.04 3jxaA1 TRP 259 HE1 -0.00 0.37 -0.26 -0.04 10.20 10.27 3jxaA1 TRP 259 HE3 0.03 0.09 -0.14 -0.04 7.59 7.53 3jxaA1 TRP 259 HZ2 -0.00 0.19 -0.42 -0.04 7.44 7.17 3jxaA1 TRP 259 HZ3 -0.46 -0.02 -0.23 -0.04 7.13 6.38 3jxaA1 TRP 259 HH2 -0.01 -0.05 -0.59 -0.04 7.19 6.50 3jxaA1 ARG 260 H 0.25 0.69 0.39 -0.55 8.46 9.24 3jxaA1 ARG 260 HA 0.08 0.09 0.61 -0.75 4.34 4.36 3jxaA1 ARG 260 HB2 0.02 0.00 0.06 -0.04 1.90 1.94 3jxaA1 ARG 260 HB3 0.05 0.07 -0.28 -0.04 1.80 1.60 3jxaA1 ARG 260 HG2 0.05 0.02 -0.18 -0.04 1.67 1.51 3jxaA1 ARG 260 HG3 0.03 -0.01 -0.44 -0.04 1.67 1.20 3jxaA1 ARG 260 HD2 0.00 0.02 -0.15 -0.04 3.22 3.06 3jxaA1 ARG 260 HD3 0.00 -0.00 -0.21 -0.04 3.22 2.97 3jxaA1 ARG 261 H -0.05 0.23 0.14 -0.55 8.46 8.23 3jxaA1 ARG 261 HA -0.23 0.18 1.06 -0.75 4.34 4.60 3jxaA1 ARG 261 HB2 -0.16 0.33 0.11 -0.04 1.90 2.14 3jxaA1 ARG 261 HB3 -0.24 -0.12 0.05 -0.04 1.80 1.45 3jxaA1 ARG 261 HG2 -1.29 0.05 -0.08 -0.04 1.67 0.32 3jxaA1 ARG 261 HG3 -0.47 -0.12 -0.18 -0.04 1.67 0.85 3jxaA1 ARG 261 HD2 -0.21 -0.10 -0.19 -0.04 3.22 2.68 3jxaA1 ARG 261 HD3 -0.17 0.23 -0.36 -0.04 3.22 2.87 3jxaA1 ALA 262 H -0.05 0.72 0.22 -0.55 8.40 8.74 3jxaA1 ALA 262 HA -0.00 0.10 0.17 -0.75 4.34 3.85 3jxaA1 ALA 262 HB3 0.03 0.00 -0.00 -0.04 1.41 1.40 3jxaA1 ASP 263 H -0.05 0.08 -0.41 -0.55 8.40 7.47 3jxaA1 ASP 263 HA -0.01 0.24 0.88 -0.75 4.63 4.98 3jxaA1 ASP 263 HB2 -0.02 0.03 0.19 -0.04 2.71 2.88 3jxaA1 ASP 263 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 3jxaA1 GLY 264 H -0.04 0.48 -0.16 -0.55 8.43 8.17 3jxaA1 GLY 264 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 3jxaA1 GLY 264 HA3 -0.02 0.07 0.25 -0.51 4.01 3.79 3jxaA1 LYS 265 H -0.06 -0.07 -0.60 -0.55 8.42 7.14 3jxaA1 LYS 265 HA -0.04 0.10 0.47 -0.75 4.32 4.10 3jxaA1 LYS 265 HB2 -0.09 -0.11 0.01 -0.04 1.87 1.64 3jxaA1 LYS 265 HB3 -0.06 0.14 -0.03 -0.04 1.79 1.81 3jxaA1 LYS 265 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 3jxaA1 LYS 265 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.32 3jxaA1 LYS 265 HD2 -0.05 0.05 0.02 -0.04 1.69 1.67 3jxaA1 LYS 265 HD3 -0.04 0.04 0.03 -0.04 1.68 1.66 3jxaA1 LYS 265 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 3jxaA1 LYS 265 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 3jxaA1 PRO 266 HA -0.02 -0.02 0.53 -0.51 4.44 4.43 3jxaA1 PRO 266 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.19 3jxaA1 PRO 266 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 3jxaA1 PRO 266 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 3jxaA1 PRO 266 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 3jxaA1 PRO 266 HD2 -0.03 0.04 0.24 -0.04 3.68 3.88 3jxaA1 PRO 266 HD3 -0.03 0.29 0.29 -0.04 3.65 4.16 3jxaA1 ILE 267 H -0.01 0.06 0.16 -0.55 8.25 7.91 3jxaA1 ILE 267 HA 0.02 0.06 0.52 -0.75 4.18 4.03 3jxaA1 ILE 267 HB 0.02 0.01 0.01 -0.04 1.89 1.89 3jxaA1 ILE 267 HG12 0.01 -0.06 0.07 -0.04 1.49 1.47 3jxaA1 ILE 267 HG13 0.09 0.08 -0.07 -0.04 1.21 1.27 3jxaA1 ILE 267 HG23 0.05 0.04 -0.04 -0.04 0.93 0.95 3jxaA1 ILE 267 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 3jxaA1 ALA 268 H 0.03 0.09 0.11 -0.55 8.40 8.08 3jxaA1 ALA 268 HA -0.02 0.09 0.37 -0.75 4.34 4.03 3jxaA1 ALA 268 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 3jxaA1 ARG 269 H -0.02 0.13 0.17 -0.55 8.46 8.19 3jxaA1 ARG 269 HA -0.01 0.17 0.49 -0.75 4.34 4.24 3jxaA1 ARG 269 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.93 3jxaA1 ARG 269 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 3jxaA1 ARG 269 HG2 -0.01 0.03 0.08 -0.04 1.67 1.74 3jxaA1 ARG 269 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 3jxaA1 ARG 269 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 3jxaA1 ARG 269 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 3jxaA1 LYS 270 H -0.02 -0.04 -0.28 -0.55 8.42 7.53 3jxaA1 LYS 270 HA -0.02 0.10 0.43 -0.75 4.32 4.08 3jxaA1 LYS 270 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 3jxaA1 LYS 270 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.70 3jxaA1 LYS 270 HG2 -0.03 -0.08 -0.13 -0.04 1.46 1.18 3jxaA1 LYS 270 HG3 -0.02 0.04 -0.22 -0.04 1.46 1.23 3jxaA1 LYS 270 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 3jxaA1 LYS 270 HD3 -0.03 -0.11 -0.02 -0.04 1.68 1.48 3jxaA1 LYS 270 HE2 -0.04 -0.11 -0.07 -0.04 2.99 2.73 3jxaA1 LYS 270 HE3 -0.02 0.57 -0.07 -0.04 2.99 3.43 3jxaA1 ALA 271 H -0.03 0.14 -0.47 -0.55 8.40 7.50 3jxaA1 ALA 271 HA -0.06 0.16 0.65 -0.75 4.34 4.33 3jxaA1 ALA 271 HB3 -0.07 -0.00 0.05 -0.04 1.41 1.35 3jxaA1 ARG 272 H -0.11 0.28 0.33 -0.55 8.46 8.41 3jxaA1 ARG 272 HA -0.12 0.20 0.90 -0.75 4.34 4.57 3jxaA1 ARG 272 HB2 -0.25 -0.08 -0.03 -0.04 1.90 1.50 3jxaA1 ARG 272 HB3 -0.13 -0.02 0.11 -0.04 1.80 1.72 3jxaA1 ARG 272 HG2 -0.02 0.12 -0.17 -0.04 1.67 1.55 3jxaA1 ARG 272 HG3 -0.02 0.05 0.04 -0.04 1.67 1.71 3jxaA1 ARG 272 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 3jxaA1 ARG 272 HD3 0.16 -0.06 -0.03 -0.04 3.22 3.25 3jxaA1 ARG 273 H -0.24 0.20 0.20 -0.55 8.46 8.07 3jxaA1 ARG 273 HA -0.31 0.36 1.11 -0.75 4.34 4.75 3jxaA1 ARG 273 HB2 -0.04 -0.06 0.10 -0.04 1.90 1.86 3jxaA1 ARG 273 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 3jxaA1 ARG 273 HG2 -0.14 0.05 -0.05 -0.04 1.67 1.48 3jxaA1 ARG 273 HG3 -0.14 -0.05 -0.46 -0.04 1.67 0.98 3jxaA1 ARG 273 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 3jxaA1 ARG 273 HD3 0.12 -0.00 -0.01 -0.04 3.22 3.29 3jxaA1 HIS 274 H -0.04 0.61 0.27 -0.55 8.41 8.71 3jxaA1 HIS 274 HA 0.05 0.19 0.95 -0.75 4.63 5.07 3jxaA1 HIS 274 HB2 0.05 0.02 -0.07 -0.04 3.26 3.22 3jxaA1 HIS 274 HB3 0.03 -0.06 0.10 -0.04 3.20 3.23 3jxaA1 HIS 274 HD2 -0.02 0.01 -0.20 -0.04 6.97 6.71 3jxaA1 HIS 274 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.64 3jxaA1 LYS 275 H 0.16 0.19 0.14 -0.55 8.42 8.35 3jxaA1 LYS 275 HA 0.10 0.07 0.34 -0.75 4.32 4.08 3jxaA1 LYS 275 HB2 0.29 0.05 -0.05 -0.04 1.87 2.12 3jxaA1 LYS 275 HB3 0.20 0.07 0.09 -0.04 1.79 2.11 3jxaA1 LYS 275 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 3jxaA1 LYS 275 HG3 0.14 -0.09 -0.15 -0.04 1.46 1.31 3jxaA1 LYS 275 HD2 0.13 -0.01 -0.10 -0.04 1.69 1.67 3jxaA1 LYS 275 HD3 -0.08 0.02 0.00 -0.04 1.68 1.58 3jxaA1 LYS 275 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3jxaA1 LYS 275 HE3 -0.07 0.07 0.00 -0.04 2.99 2.95 3jxaA1 SER 276 H 0.11 0.10 -0.05 -0.55 8.46 8.07 3jxaA1 SER 276 HA 0.10 0.04 0.27 -0.75 4.49 4.13 3jxaA1 SER 276 HB2 0.15 0.19 -0.11 -0.04 3.95 4.14 3jxaA1 SER 276 HB3 0.10 0.03 0.15 -0.04 3.93 4.16 3jxaA1 ASN 277 H 0.14 0.01 -0.64 -0.55 8.53 7.50 3jxaA1 ASN 277 HA 0.22 -0.03 0.20 -0.75 4.76 4.40 3jxaA1 ASN 277 HB2 0.10 0.18 -0.21 -0.04 2.88 2.91 3jxaA1 ASN 277 HB3 0.19 -0.01 0.06 -0.04 2.79 2.98 3jxaA1 ASN 277 HD21 0.08 0.01 -0.07 -0.04 7.03 7.01 3jxaA1 ASN 277 HD22 0.10 -0.23 -0.27 -0.04 7.74 7.30 3jxaA1 GLY 278 H 0.22 0.68 -0.27 -0.55 8.43 8.52 3jxaA1 GLY 278 HA2 0.09 0.31 0.65 -0.51 4.01 4.55 3jxaA1 GLY 278 HA3 0.10 -0.05 0.35 -0.51 4.01 3.90 3jxaA1 ILE 279 H 0.27 0.26 -0.29 -0.55 8.25 7.94 3jxaA1 ILE 279 HA 0.21 0.50 1.14 -0.75 4.18 5.27 3jxaA1 ILE 279 HB 0.22 -0.11 -0.07 -0.04 1.89 1.88 3jxaA1 ILE 279 HG12 0.22 0.08 -0.15 -0.04 1.49 1.59 3jxaA1 ILE 279 HG13 0.40 -0.03 -0.53 -0.04 1.21 1.01 3jxaA1 ILE 279 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.64 3jxaA1 ILE 279 HD13 0.17 -0.03 -0.14 -0.04 0.88 0.84 3jxaA1 LEU 280 H -0.52 0.51 0.22 -0.55 8.37 8.04 3jxaA1 LEU 280 HA -0.52 0.25 1.01 -0.75 4.35 4.33 3jxaA1 LEU 280 HB2 -2.42 0.02 -0.03 -0.04 1.64 -0.84 3jxaA1 LEU 280 HB3 -1.65 -0.07 0.11 -0.04 1.64 -0.01 3jxaA1 LEU 280 HG -0.51 0.01 -0.35 -0.04 1.64 0.75 3jxaA1 LEU 280 HD13 -0.38 0.05 -0.08 -0.04 0.93 0.48 3jxaA1 LEU 280 HD23 -0.43 -0.02 -0.11 -0.04 0.89 0.29 3jxaA1 GLU 281 H -0.26 0.67 0.24 -0.55 8.60 8.71 3jxaA1 GLU 281 HA -0.13 0.25 0.99 -0.75 4.29 4.64 3jxaA1 GLU 281 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 3jxaA1 GLU 281 HB3 -0.00 -0.02 -0.08 -0.04 1.99 1.85 3jxaA1 GLU 281 HG2 -0.00 0.06 -0.14 -0.04 2.34 2.22 3jxaA1 GLU 281 HG3 0.09 -0.05 -0.16 -0.04 2.34 2.17 3jxaA1 ILE 282 H -0.11 0.85 0.23 -0.55 8.25 8.67 3jxaA1 ILE 282 HA -0.04 0.18 0.89 -0.75 4.18 4.45 3jxaA1 ILE 282 HB 0.06 -0.08 0.18 -0.04 1.89 2.01 3jxaA1 ILE 282 HG12 -0.09 -0.00 -0.11 -0.04 1.49 1.25 3jxaA1 ILE 282 HG13 -0.21 -0.05 -0.48 -0.04 1.21 0.42 3jxaA1 ILE 282 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 3jxaA1 ILE 282 HD13 -0.29 0.00 -0.09 -0.04 0.88 0.46 3jxaA1 PRO 283 HA 0.01 -0.02 0.40 -0.51 4.44 4.32 3jxaA1 PRO 283 HB2 0.00 0.04 -0.14 -0.04 2.28 2.14 3jxaA1 PRO 283 HB3 0.00 0.00 0.01 -0.04 2.02 1.99 3jxaA1 PRO 283 HG2 -0.01 0.14 -0.04 -0.04 2.03 2.09 3jxaA1 PRO 283 HG3 -0.00 0.01 -0.04 -0.04 2.03 1.95 3jxaA1 PRO 283 HD2 -0.01 0.02 -0.08 -0.04 3.68 3.57 3jxaA1 PRO 283 HD3 -0.03 0.28 -0.03 -0.04 3.65 3.84 3jxaA1 ASN 284 H 0.02 0.08 -0.19 -0.55 8.53 7.89 3jxaA1 ASN 284 HA 0.03 0.03 0.08 -0.75 4.76 4.15 3jxaA1 ASN 284 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.76 3jxaA1 ASN 284 HB3 0.00 0.05 -0.16 -0.04 2.79 2.65 3jxaA1 ASN 284 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3jxaA1 ASN 284 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 3jxaA1 PHE 285 H 0.17 0.46 -0.02 -0.55 8.34 8.39 3jxaA1 PHE 285 HA -0.00 0.06 0.27 -0.75 4.62 4.20 3jxaA1 PHE 285 HB2 -0.05 0.18 0.04 -0.04 3.15 3.27 3jxaA1 PHE 285 HB3 -0.03 -0.01 -0.06 -0.04 3.06 2.91 3jxaA1 PHE 285 HD2 0.06 -0.01 -0.26 -0.04 7.28 7.04 3jxaA1 PHE 285 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.21 3jxaA1 PHE 285 HZ 0.07 0.02 -0.33 -0.04 7.32 7.04 3jxaA1 GLN 286 H -0.59 0.19 0.21 -0.55 8.47 7.73 3jxaA1 GLN 286 HA 0.07 0.19 0.85 -0.75 4.36 4.71 3jxaA1 GLN 286 HB2 -0.18 -0.04 0.06 -0.04 2.15 1.95 3jxaA1 GLN 286 HB3 -0.15 -0.09 0.15 -0.04 2.02 1.88 3jxaA1 GLN 286 HG2 -0.05 0.32 -0.29 -0.04 2.40 2.34 3jxaA1 GLN 286 HG3 -0.05 -0.02 -0.03 -0.04 2.39 2.24 3jxaA1 GLN 286 HE21 0.08 0.01 0.04 -0.04 6.97 7.05 3jxaA1 GLN 286 HE22 -0.02 -0.13 0.10 -0.04 7.69 7.60 3jxaA1 GLN 287 H -0.52 0.21 0.14 -0.55 8.47 7.75 3jxaA1 GLN 287 HA -0.72 0.08 0.32 -0.75 4.36 3.29 3jxaA1 GLN 287 HB2 -0.83 0.03 0.12 -0.04 2.15 1.43 3jxaA1 GLN 287 HB3 -0.36 -0.02 0.11 -0.04 2.02 1.72 3jxaA1 GLN 287 HG2 -0.22 0.02 -0.02 -0.04 2.40 2.14 3jxaA1 GLN 287 HG3 -0.21 0.04 -0.20 -0.04 2.39 1.99 3jxaA1 GLN 287 HE21 0.00 -0.00 0.08 -0.04 6.97 7.00 3jxaA1 GLN 287 HE22 -0.17 -0.02 0.25 -0.04 7.69 7.70 3jxaA1 GLU 288 H -0.25 0.03 -0.32 -0.55 8.60 7.52 3jxaA1 GLU 288 HA -0.12 0.11 0.33 -0.75 4.29 3.84 3jxaA1 GLU 288 HB2 -0.13 0.02 -0.03 -0.04 2.09 1.91 3jxaA1 GLU 288 HB3 -0.09 0.05 0.09 -0.04 1.99 2.00 3jxaA1 GLU 288 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 3jxaA1 GLU 288 HG3 -0.12 -0.01 0.01 -0.04 2.34 2.17 3jxaA1 ASP 289 H -0.38 0.39 -0.34 -0.55 8.40 7.52 3jxaA1 ASP 289 HA -0.08 0.11 0.51 -0.75 4.63 4.41 3jxaA1 ASP 289 HB2 -1.31 0.06 0.06 -0.04 2.71 1.48 3jxaA1 ASP 289 HB3 -0.31 -0.01 0.09 -0.04 2.70 2.43 3jxaA1 ALA 290 H -0.12 0.31 -0.31 -0.55 8.40 7.73 3jxaA1 ALA 290 HA 0.46 0.07 0.53 -0.75 4.34 4.64 3jxaA1 ALA 290 HB3 0.21 0.00 0.15 -0.04 1.41 1.73 3jxaA1 GLY 291 H 0.28 0.48 0.36 -0.55 8.43 9.01 3jxaA1 GLY 291 HA2 0.13 -0.03 0.26 -0.51 4.01 3.86 3jxaA1 GLY 291 HA3 0.10 0.21 0.89 -0.51 4.01 4.70 3jxaA1 SER 292 H 0.07 0.11 0.17 -0.55 8.46 8.26 3jxaA1 SER 292 HA 0.21 0.24 0.81 -0.75 4.49 5.00 3jxaA1 SER 292 HB2 0.08 0.01 0.08 -0.04 3.95 4.08 3jxaA1 SER 292 HB3 0.05 -0.12 0.16 -0.04 3.93 3.98 3jxaA1 TYR 293 H 0.43 0.77 0.49 -0.55 8.29 9.43 3jxaA1 TYR 293 HA 0.14 0.10 1.12 -0.75 4.56 5.17 3jxaA1 TYR 293 HB2 0.09 0.01 0.10 -0.04 3.06 3.22 3jxaA1 TYR 293 HB3 0.13 0.03 -0.04 -0.04 2.98 3.06 3jxaA1 TYR 293 HD2 0.07 0.03 -0.18 -0.04 7.15 7.04 3jxaA1 TYR 293 HE2 0.04 0.07 -0.12 -0.04 6.85 6.79 3jxaA1 GLU 294 H 0.24 0.77 0.44 -0.55 8.60 9.51 3jxaA1 GLU 294 HA 0.30 0.34 1.26 -0.75 4.29 5.44 3jxaA1 GLU 294 HB2 0.08 -0.04 -0.06 -0.04 2.09 2.03 3jxaA1 GLU 294 HB3 0.05 0.03 -0.10 -0.04 1.99 1.92 3jxaA1 GLU 294 HG2 0.07 0.08 -0.13 -0.04 2.34 2.32 3jxaA1 GLU 294 HG3 0.10 -0.11 -0.35 -0.04 2.34 1.94 3jxaA1 CYS 295 H 0.08 0.58 0.37 -0.55 8.50 8.98 3jxaA1 CYS 295 HA -0.41 0.33 0.98 -0.75 4.58 4.73 3jxaA1 CYS 295 HB2 -1.21 0.05 0.04 -0.04 2.97 1.81 3jxaA1 CYS 295 HB3 -1.26 -0.02 -0.02 -0.04 2.97 1.63 3jxaA1 VAL 296 H -0.32 0.71 0.35 -0.55 8.24 8.43 3jxaA1 VAL 296 HA -0.14 0.24 1.08 -0.75 4.13 4.56 3jxaA1 VAL 296 HB -0.11 -0.03 0.09 -0.04 2.12 2.02 3jxaA1 VAL 296 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.62 3jxaA1 VAL 296 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.60 3jxaA1 ALA 297 H -0.14 0.78 0.37 -0.55 8.40 8.86 3jxaA1 ALA 297 HA -0.18 0.40 1.09 -0.75 4.34 4.89 3jxaA1 ALA 297 HB3 -0.19 -0.03 -0.03 -0.04 1.41 1.12 3jxaA1 GLU 298 H -0.13 0.60 0.34 -0.55 8.60 8.87 3jxaA1 GLU 298 HA -0.09 0.29 1.25 -0.75 4.29 4.99 3jxaA1 GLU 298 HB2 -0.08 -0.05 -0.22 -0.04 2.09 1.71 3jxaA1 GLU 298 HB3 -0.07 -0.04 0.04 -0.04 1.99 1.87 3jxaA1 GLU 298 HG2 -0.06 -0.02 -0.15 -0.04 2.34 2.07 3jxaA1 GLU 298 HG3 -0.06 0.14 0.03 -0.04 2.34 2.41 3jxaA1 ASN 299 H -0.09 0.59 0.33 -0.55 8.53 8.82 3jxaA1 ASN 299 HA -0.08 0.14 0.19 -0.75 4.76 4.26 3jxaA1 ASN 299 HB2 -0.10 -0.12 0.02 -0.04 2.88 2.64 3jxaA1 ASN 299 HB3 -0.13 0.13 -0.16 -0.04 2.79 2.59 3jxaA1 ASN 299 HD21 -0.27 0.32 -0.17 -0.04 7.03 6.87 3jxaA1 ASN 299 HD22 -0.22 0.77 -0.22 -0.04 7.74 8.02 3jxaA1 SER 300 H -0.06 0.20 0.09 -0.55 8.46 8.14 3jxaA1 SER 300 HA -0.04 0.09 0.32 -0.75 4.49 4.11 3jxaA1 SER 300 HB2 -0.03 0.02 0.10 -0.04 3.95 4.00 3jxaA1 SER 300 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 3jxaA1 ARG 301 H -0.07 0.04 -0.57 -0.55 8.46 7.31 3jxaA1 ARG 301 HA -0.03 0.16 0.58 -0.75 4.34 4.30 3jxaA1 ARG 301 HB2 -0.05 0.01 -0.14 -0.04 1.90 1.68 3jxaA1 ARG 301 HB3 -0.07 0.03 -0.36 -0.04 1.80 1.36 3jxaA1 ARG 301 HG2 0.01 -0.09 -0.16 -0.04 1.67 1.39 3jxaA1 ARG 301 HG3 -0.01 0.00 0.09 -0.04 1.67 1.72 3jxaA1 ARG 301 HD2 0.01 0.03 -0.08 -0.04 3.22 3.15 3jxaA1 ARG 301 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 3jxaA1 GLY 302 H -0.05 0.46 -0.13 -0.55 8.43 8.16 3jxaA1 GLY 302 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 3jxaA1 GLY 302 HA3 -0.03 0.17 0.87 -0.51 4.01 4.51 3jxaA1 LYS 303 H -0.04 0.24 0.24 -0.55 8.42 8.31 3jxaA1 LYS 303 HA -0.08 0.32 1.09 -0.75 4.32 4.89 3jxaA1 LYS 303 HB2 -0.07 0.08 0.03 -0.04 1.87 1.87 3jxaA1 LYS 303 HB3 -0.05 -0.05 -0.28 -0.04 1.79 1.37 3jxaA1 LYS 303 HG2 -0.04 -0.06 -0.00 -0.04 1.46 1.32 3jxaA1 LYS 303 HG3 -0.05 0.01 -0.31 -0.04 1.46 1.07 3jxaA1 LYS 303 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 3jxaA1 LYS 303 HD3 -0.04 -0.01 -0.11 -0.04 1.68 1.48 3jxaA1 LYS 303 HE2 -0.05 0.00 -0.15 -0.04 2.99 2.75 3jxaA1 LYS 303 HE3 -0.05 0.03 -0.14 -0.04 2.99 2.79 3jxaA1 ASN 304 H -0.09 0.66 0.40 -0.55 8.53 8.95 3jxaA1 ASN 304 HA -0.06 0.13 0.90 -0.75 4.76 4.98 3jxaA1 ASN 304 HB2 -0.07 0.28 -0.16 -0.04 2.88 2.89 3jxaA1 ASN 304 HB3 -0.10 -0.14 -0.04 -0.04 2.79 2.47 3jxaA1 ASN 304 HD21 -0.04 -0.00 0.07 -0.04 7.03 7.02 3jxaA1 ASN 304 HD22 -0.05 0.04 0.21 -0.04 7.74 7.90 3jxaA1 VAL 305 H -0.06 0.21 0.18 -0.55 8.24 8.03 3jxaA1 VAL 305 HA -0.09 0.34 1.21 -0.75 4.13 4.84 3jxaA1 VAL 305 HB -0.04 -0.03 0.08 -0.04 2.12 2.09 3jxaA1 VAL 305 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 3jxaA1 VAL 305 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 3jxaA1 ALA 306 H -0.09 0.62 0.36 -0.55 8.40 8.74 3jxaA1 ALA 306 HA -0.11 0.15 0.95 -0.75 4.34 4.58 3jxaA1 ALA 306 HB3 -0.17 0.00 0.05 -0.04 1.41 1.24 3jxaA1 LYS 307 H -0.12 0.23 0.20 -0.55 8.42 8.17 3jxaA1 LYS 307 HA 0.16 0.35 1.10 -0.75 4.32 5.17 3jxaA1 LYS 307 HB2 0.10 0.01 0.05 -0.04 1.87 2.00 3jxaA1 LYS 307 HB3 0.04 -0.03 -0.19 -0.04 1.79 1.57 3jxaA1 LYS 307 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.39 3jxaA1 LYS 307 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 3jxaA1 LYS 307 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.58 3jxaA1 LYS 307 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 3jxaA1 LYS 307 HE2 0.06 -0.00 -0.10 -0.04 2.99 2.91 3jxaA1 LYS 307 HE3 0.06 0.01 -0.11 -0.04 2.99 2.92 3jxaA1 GLY 308 H 0.39 0.58 0.39 -0.55 8.43 9.24 3jxaA1 GLY 308 HA2 0.07 0.13 0.64 -0.51 4.01 4.35 3jxaA1 GLY 308 HA3 0.19 0.18 0.26 -0.51 4.01 4.13 3jxaA1 GLN 309 H 0.15 0.60 0.15 -0.55 8.47 8.82 3jxaA1 GLN 309 HA 0.21 0.17 0.87 -0.75 4.36 4.86 3jxaA1 GLN 309 HB2 0.11 -0.01 0.03 -0.04 2.15 2.24 3jxaA1 GLN 309 HB3 0.11 0.01 0.24 -0.04 2.02 2.33 3jxaA1 GLN 309 HG2 0.10 -0.03 -0.10 -0.04 2.40 2.33 3jxaA1 GLN 309 HG3 0.14 0.05 -0.45 -0.04 2.39 2.08 3jxaA1 GLN 309 HE21 0.10 -0.05 -0.08 -0.04 6.97 6.89 3jxaA1 GLN 309 HE22 0.12 0.05 -0.12 -0.04 7.69 7.71 3jxaA1 LEU 310 H 0.26 0.65 0.32 -0.55 8.37 9.06 3jxaA1 LEU 310 HA 0.04 0.27 0.80 -0.75 4.35 4.70 3jxaA1 LEU 310 HB2 0.28 0.01 0.29 -0.04 1.64 2.18 3jxaA1 LEU 310 HB3 0.10 -0.01 0.01 -0.04 1.64 1.70 3jxaA1 LEU 310 HG -0.55 0.03 -0.01 -0.04 1.64 1.07 3jxaA1 LEU 310 HD13 -0.33 0.00 -0.09 -0.04 0.93 0.47 3jxaA1 LEU 310 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.62 3jxaA1 THR 311 H 0.07 0.50 0.12 -0.55 8.28 8.42 3jxaA1 THR 311 HA 0.19 0.09 0.83 -0.75 4.39 4.74 3jxaA1 THR 311 HB 0.10 -0.02 -0.00 -0.04 4.32 4.35 3jxaA1 THR 311 HG23 0.14 0.00 -0.23 -0.04 1.22 1.09 3jxaA1 PHE 312 H 0.35 0.12 0.14 -0.55 8.34 8.40 3jxaA1 PHE 312 HA 0.12 0.25 0.47 -0.75 4.62 4.71 3jxaA1 PHE 312 HB2 0.28 0.02 0.00 -0.04 3.15 3.41 3jxaA1 PHE 312 HB3 0.12 -0.03 0.12 -0.04 3.06 3.23 3jxaA1 PHE 312 HD2 0.18 0.02 -0.31 -0.04 7.28 7.13 3jxaA1 PHE 312 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 3jxaA1 PHE 312 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 3jxaA1 TYR 313 H -0.73 0.55 0.27 -0.55 8.29 7.83 3jxaA1 TYR 313 HA -0.26 0.11 0.49 -0.75 4.56 4.15 3jxaA1 TYR 313 HB2 -0.34 0.29 0.15 -0.04 3.06 3.12 3jxaA1 TYR 313 HB3 -0.20 0.01 -0.19 -0.04 2.98 2.55 3jxaA1 TYR 313 HD2 -0.53 0.02 -0.27 -0.04 7.15 6.33 3jxaA1 TYR 313 HE2 -0.28 0.03 -0.24 -0.04 6.85 6.31 3jxaA1 ALA 314 H -0.03 0.48 0.25 -0.55 8.40 8.55 3jxaA1 ALA 314 HA -0.31 0.06 0.85 -0.75 4.34 4.18 3jxaA1 ALA 314 HB3 -0.10 0.01 -0.09 -0.04 1.41 1.19 3jxaA1 GLN 315 H -0.07 0.12 0.09 -0.55 8.47 8.06 3jxaA1 GLN 315 HA 0.03 0.01 0.46 -0.75 4.36 4.11 3jxaA1 GLN 315 HB2 -0.03 0.05 -0.01 -0.04 2.15 2.11 3jxaA1 GLN 315 HB3 -0.02 0.03 0.01 -0.04 2.02 2.01 3jxaA1 GLN 315 HG2 0.09 -0.03 -0.08 -0.04 2.40 2.34 3jxaA1 GLN 315 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 3jxaA1 GLN 315 HE21 0.01 -0.01 0.04 -0.04 6.97 6.98 3jxaA1 GLN 315 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.63 3jxaA1 PRO 316 HA -0.16 0.42 0.50 -0.51 4.44 4.69 3jxaA1 PRO 316 HB2 -0.37 -0.02 -0.18 -0.04 2.28 1.66 3jxaA1 PRO 316 HB3 -0.38 -0.01 -0.11 -0.04 2.02 1.48 3jxaA1 PRO 316 HG2 -0.21 0.19 -0.14 -0.04 2.03 1.83 3jxaA1 PRO 316 HG3 -0.18 -0.00 -0.10 -0.04 2.03 1.70 3jxaA1 PRO 316 HD2 -0.09 0.05 -0.04 -0.04 3.68 3.56 3jxaA1 PRO 316 HD3 -0.05 0.01 0.17 -0.04 3.65 3.74 3jxaA1 ASN 317 H -0.19 0.51 0.23 -0.55 8.53 8.54 3jxaA1 ASN 317 HA -0.19 0.11 0.61 -0.75 4.76 4.53 3jxaA1 ASN 317 HB2 -0.00 0.03 -0.02 -0.04 2.88 2.85 3jxaA1 ASN 317 HB3 -0.05 0.11 -0.09 -0.04 2.79 2.72 3jxaA1 ASN 317 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.87 3jxaA1 ASN 317 HD22 0.03 0.10 -0.16 -0.04 7.74 7.67 3jxaA1 TRP 318 H 0.00 0.16 0.08 -0.55 7.97 7.66 3jxaA1 TRP 318 HA 0.02 0.07 0.51 -0.75 4.62 4.46 3jxaA1 TRP 318 HB2 0.01 0.01 0.10 -0.04 3.23 3.30 3jxaA1 TRP 318 HB3 0.00 0.01 -0.18 -0.04 3.23 3.02 3jxaA1 TRP 318 HD1 0.00 0.02 -0.00 -0.04 7.22 7.21 3jxaA1 TRP 318 HE1 -0.01 0.13 -0.35 -0.04 10.20 9.92 3jxaA1 TRP 318 HE3 0.01 0.22 -0.11 -0.04 7.59 7.67 3jxaA1 TRP 318 HZ2 -0.14 0.15 -0.20 -0.04 7.44 7.20 3jxaA1 TRP 318 HZ3 0.07 -0.09 -0.28 -0.04 7.13 6.79 3jxaA1 TRP 318 HH2 -0.12 -0.02 -0.36 -0.04 7.19 6.65 3jxaA1 VAL 319 H 0.33 0.53 0.46 -0.55 8.24 9.01 3jxaA1 VAL 319 HA 0.14 0.15 0.87 -0.75 4.13 4.53 3jxaA1 VAL 319 HB 0.16 -0.02 0.02 -0.04 2.12 2.24 3jxaA1 VAL 319 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.87 3jxaA1 VAL 319 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.94 3jxaA1 GLN 320 H 0.22 0.39 0.29 -0.55 8.47 8.83 3jxaA1 GLN 320 HA 0.05 0.17 0.89 -0.75 4.36 4.72 3jxaA1 GLN 320 HB2 0.08 0.01 -0.04 -0.04 2.15 2.15 3jxaA1 GLN 320 HB3 0.09 -0.10 0.10 -0.04 2.02 2.06 3jxaA1 GLN 320 HG2 0.03 0.16 -0.21 -0.04 2.40 2.34 3jxaA1 GLN 320 HG3 0.04 0.02 0.04 -0.04 2.39 2.46 3jxaA1 GLN 320 HE21 0.12 -0.05 -0.09 -0.04 6.97 6.91 3jxaA1 GLN 320 HE22 0.09 0.21 -0.14 -0.04 7.69 7.80 3jxaA1 ILE 321 H -0.09 0.19 0.11 -0.55 8.25 7.91 3jxaA1 ILE 321 HA -0.64 0.11 0.95 -0.75 4.18 3.84 3jxaA1 ILE 321 HB -0.56 0.06 0.11 -0.04 1.89 1.46 3jxaA1 ILE 321 HG12 -0.12 -0.06 0.05 -0.04 1.49 1.32 3jxaA1 ILE 321 HG13 -0.16 0.06 -0.29 -0.04 1.21 0.78 3jxaA1 ILE 321 HG23 -0.73 -0.01 -0.08 -0.04 0.93 0.07 3jxaA1 ILE 321 HD13 -0.13 0.01 0.00 -0.04 0.88 0.72 3jxaA1 ILE 322 H -0.55 0.04 0.09 -0.55 8.25 7.28 3jxaA1 ILE 322 HA -0.15 0.13 0.67 -0.75 4.18 4.07 3jxaA1 ILE 322 HB -1.49 0.07 -0.09 -0.04 1.89 0.34 3jxaA1 ILE 322 HG12 -0.60 -0.07 -0.05 -0.04 1.49 0.73 3jxaA1 ILE 322 HG13 -0.50 0.05 -0.40 -0.04 1.21 0.32 3jxaA1 ILE 322 HG23 -0.46 -0.01 -0.17 -0.04 0.93 0.24 3jxaA1 ILE 322 HD13 -0.68 0.02 -0.28 -0.04 0.88 -0.09 3jxaA1 ASN 323 H 0.31 0.22 0.17 -0.55 8.53 8.67 3jxaA1 ASN 323 HA 0.01 0.16 0.83 -0.75 4.76 5.01 3jxaA1 ASN 323 HB2 0.14 0.01 0.06 -0.04 2.88 3.04 3jxaA1 ASN 323 HB3 0.09 0.01 0.11 -0.04 2.79 2.96 3jxaA1 ASN 323 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 3jxaA1 ASN 323 HD22 -0.00 -0.06 0.13 -0.04 7.74 7.77 3jxaA1 ASP 324 H 0.10 0.09 0.19 -0.55 8.40 8.23 3jxaA1 ASP 324 HA 0.25 0.17 0.55 -0.75 4.63 4.84 3jxaA1 ASP 324 HB2 0.11 -0.01 0.14 -0.04 2.71 2.90 3jxaA1 ASP 324 HB3 0.10 0.03 0.01 -0.04 2.70 2.81 3jxaA1 ILE 325 H 0.13 0.51 0.36 -0.55 8.25 8.70 3jxaA1 ILE 325 HA 0.08 0.11 0.90 -0.75 4.18 4.52 3jxaA1 ILE 325 HB -0.32 0.00 0.09 -0.04 1.89 1.62 3jxaA1 ILE 325 HG12 -0.11 -0.03 0.07 -0.04 1.49 1.39 3jxaA1 ILE 325 HG13 0.08 0.23 -0.28 -0.04 1.21 1.20 3jxaA1 ILE 325 HG23 -0.28 -0.02 -0.27 -0.04 0.93 0.32 3jxaA1 ILE 325 HD13 -0.96 -0.03 -0.03 -0.04 0.88 -0.18 3jxaA1 HIS 326 H 0.19 0.20 0.18 -0.55 8.41 8.43 3jxaA1 HIS 326 HA -0.02 0.34 1.00 -0.75 4.63 5.20 3jxaA1 HIS 326 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.28 3jxaA1 HIS 326 HB3 -0.02 -0.01 0.00 -0.04 3.20 3.13 3jxaA1 HIS 326 HD2 0.00 -0.03 -0.22 -0.04 6.97 6.68 3jxaA1 HIS 326 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.69 3jxaA1 VAL 327 H -0.01 0.51 0.28 -0.55 8.24 8.48 3jxaA1 VAL 327 HA -0.01 0.12 0.75 -0.75 4.13 4.23 3jxaA1 VAL 327 HB -0.06 -0.00 -0.04 -0.04 2.12 1.98 3jxaA1 VAL 327 HG13 -0.12 -0.00 -0.28 -0.04 0.97 0.53 3jxaA1 VAL 327 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 3jxaA1 ALA 328 H -0.02 0.12 0.13 -0.55 8.40 8.08 3jxaA1 ALA 328 HA 0.00 0.09 0.62 -0.75 4.34 4.30 3jxaA1 ALA 328 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 3jxaA1 MET 329 H -0.00 0.15 0.18 -0.55 8.47 8.25 3jxaA1 MET 329 HA -0.01 0.06 0.06 -0.75 4.52 3.88 3jxaA1 MET 329 HB2 0.00 0.18 0.19 -0.04 2.15 2.48 3jxaA1 MET 329 HB3 -0.00 -0.07 0.17 -0.04 2.03 2.08 3jxaA1 MET 329 HG2 -0.00 0.00 0.02 -0.04 2.63 2.61 3jxaA1 MET 329 HG3 -0.00 0.06 -0.19 -0.04 2.56 2.38 3jxaA1 MET 329 HE3 0.01 0.04 -0.06 -0.04 2.10 2.04 3jxaA1 GLU 330 H -0.01 -0.01 -0.04 -0.55 8.60 7.99 3jxaA1 GLU 330 HA -0.02 0.43 1.02 -0.75 4.29 4.97 3jxaA1 GLU 330 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.06 3jxaA1 GLU 330 HB3 -0.01 0.01 0.19 -0.04 1.99 2.13 3jxaA1 GLU 330 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3jxaA1 GLU 330 HG3 -0.01 -0.01 -0.21 -0.04 2.34 2.07 3jxaA1 GLU 331 H -0.03 0.21 -0.25 -0.55 8.60 7.98 3jxaA1 GLU 331 HA -0.03 0.18 0.64 -0.75 4.29 4.32 3jxaA1 GLU 331 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 3jxaA1 GLU 331 HB3 -0.04 -0.01 0.19 -0.04 1.99 2.09 3jxaA1 GLU 331 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 3jxaA1 GLU 331 HG3 -0.02 -0.12 -0.06 -0.04 2.34 2.09 3jxaA1 SER 332 H -0.05 0.04 0.19 -0.55 8.46 8.09 3jxaA1 SER 332 HA -0.06 0.26 0.54 -0.75 4.49 4.47 3jxaA1 SER 332 HB2 -0.04 0.04 0.11 -0.04 3.95 4.02 3jxaA1 SER 332 HB3 -0.04 0.22 0.15 -0.04 3.93 4.22 3jxaA1 VAL 333 H -0.10 0.51 0.27 -0.55 8.24 8.37 3jxaA1 VAL 333 HA -0.16 0.16 0.81 -0.75 4.13 4.19 3jxaA1 VAL 333 HB -0.49 0.02 -0.02 -0.04 2.12 1.59 3jxaA1 VAL 333 HG13 -0.22 0.04 -0.35 -0.04 0.97 0.40 3jxaA1 VAL 333 HG23 -0.38 -0.01 -0.23 -0.04 0.95 0.28 3jxaA1 PHE 334 H -0.17 0.24 0.12 -0.55 8.34 7.99 3jxaA1 PHE 334 HA -0.15 0.29 0.89 -0.75 4.62 4.90 3jxaA1 PHE 334 HB2 -0.09 0.01 -0.16 -0.04 3.15 2.86 3jxaA1 PHE 334 HB3 -0.08 -0.04 0.05 -0.04 3.06 2.95 3jxaA1 PHE 334 HD2 -0.02 -0.03 -0.11 -0.04 7.28 7.07 3jxaA1 PHE 334 HE2 0.01 -0.04 -0.13 -0.04 7.38 7.18 3jxaA1 PHE 334 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.21 3jxaA1 TRP 335 H -0.55 0.57 0.30 -0.55 7.97 7.74 3jxaA1 TRP 335 HA -0.10 0.19 0.96 -0.75 4.62 4.92 3jxaA1 TRP 335 HB2 -0.29 -0.03 0.01 -0.04 3.23 2.89 3jxaA1 TRP 335 HB3 0.15 0.01 -0.16 -0.04 3.23 3.19 3jxaA1 TRP 335 HD1 -0.01 0.03 0.14 -0.04 7.22 7.34 3jxaA1 TRP 335 HE1 -0.01 0.28 0.10 -0.04 10.20 10.53 3jxaA1 TRP 335 HE3 -0.30 -0.04 -0.18 -0.04 7.59 7.03 3jxaA1 TRP 335 HZ2 -0.01 0.12 -0.19 -0.04 7.44 7.32 3jxaA1 TRP 335 HZ3 -0.77 0.02 -0.17 -0.04 7.13 6.17 3jxaA1 TRP 335 HH2 0.02 0.03 -0.38 -0.04 7.19 6.81 3jxaA1 GLU 336 H 0.23 0.24 0.13 -0.55 8.60 8.65 3jxaA1 GLU 336 HA 0.10 0.38 0.94 -0.75 4.29 4.96 3jxaA1 GLU 336 HB2 0.17 -0.01 -0.02 -0.04 2.09 2.19 3jxaA1 GLU 336 HB3 0.17 -0.06 0.01 -0.04 1.99 2.07 3jxaA1 GLU 336 HG2 0.08 -0.09 -0.31 -0.04 2.34 1.97 3jxaA1 GLU 336 HG3 0.02 0.22 0.01 -0.04 2.34 2.56 3jxaA1 CYS 337 H -0.00 0.80 0.30 -0.55 8.50 9.06 3jxaA1 CYS 337 HA -0.13 0.21 0.83 -0.75 4.58 4.74 3jxaA1 CYS 337 HB2 -0.33 -0.00 0.10 -0.04 2.97 2.70 3jxaA1 CYS 337 HB3 0.09 -0.01 -0.12 -0.04 2.97 2.89 3jxaA1 LYS 338 H 0.19 0.78 0.31 -0.55 8.42 9.14 3jxaA1 LYS 338 HA 0.16 0.16 0.73 -0.75 4.32 4.62 3jxaA1 LYS 338 HB2 0.14 -0.14 0.16 -0.04 1.87 1.99 3jxaA1 LYS 338 HB3 0.14 0.02 0.00 -0.04 1.79 1.92 3jxaA1 LYS 338 HG2 0.04 0.21 -0.06 -0.04 1.46 1.61 3jxaA1 LYS 338 HG3 0.07 -0.01 -0.28 -0.04 1.46 1.20 3jxaA1 LYS 338 HD2 0.09 -0.03 -0.05 -0.04 1.69 1.65 3jxaA1 LYS 338 HD3 0.09 0.02 -0.01 -0.04 1.68 1.73 3jxaA1 LYS 338 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 3jxaA1 LYS 338 HE3 0.07 0.02 -0.07 -0.04 2.99 2.98 3jxaA1 ALA 339 H 0.42 0.29 0.11 -0.55 8.40 8.67 3jxaA1 ALA 339 HA 0.12 0.11 1.09 -0.75 4.34 4.90 3jxaA1 ALA 339 HB3 -0.38 0.00 -0.11 -0.04 1.41 0.88 3jxaA1 ASN 340 H 0.01 0.49 0.27 -0.55 8.53 8.76 3jxaA1 ASN 340 HA 0.03 0.13 0.81 -0.75 4.76 4.98 3jxaA1 ASN 340 HB2 0.02 0.05 0.08 -0.04 2.88 3.00 3jxaA1 ASN 340 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 3jxaA1 ASN 340 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.01 3jxaA1 ASN 340 HD22 0.05 0.02 -0.02 -0.04 7.74 7.74 3jxaA1 GLY 341 H 0.03 0.23 0.17 -0.55 8.43 8.32 3jxaA1 GLY 341 HA2 0.00 0.08 0.08 -0.51 4.01 3.66 3jxaA1 GLY 341 HA3 -0.03 0.12 0.38 -0.51 4.01 3.97 3jxaA1 ARG 342 H 0.05 0.59 0.13 -0.55 8.46 8.69 3jxaA1 ARG 342 HA 0.08 -0.11 0.40 -0.75 4.34 3.96 3jxaA1 ARG 342 HB2 0.17 -0.02 -0.41 -0.04 1.90 1.59 3jxaA1 ARG 342 HB3 0.10 -0.16 0.10 -0.04 1.80 1.80 3jxaA1 ARG 342 HG2 0.20 0.10 -0.02 -0.04 1.67 1.91 3jxaA1 ARG 342 HG3 0.13 -0.04 0.09 -0.04 1.67 1.81 3jxaA1 ARG 342 HD2 0.21 0.03 -0.06 -0.04 3.22 3.35 3jxaA1 ARG 342 HD3 0.52 -0.05 -0.13 -0.04 3.22 3.53 3jxaA1 PRO 343 HA 0.06 0.06 0.34 -0.51 4.44 4.39 3jxaA1 PRO 343 HB2 -0.01 0.21 -0.01 -0.04 2.28 2.43 3jxaA1 PRO 343 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 3jxaA1 PRO 343 HG2 -0.03 -0.05 -0.01 -0.04 2.03 1.90 3jxaA1 PRO 343 HG3 -0.05 0.02 0.09 -0.04 2.03 2.05 3jxaA1 PRO 343 HD2 0.16 0.10 0.52 -0.04 3.68 4.42 3jxaA1 PRO 343 HD3 0.09 0.11 0.20 -0.04 3.65 4.00 3jxaA1 LYS 344 H 0.03 0.06 0.10 -0.55 8.42 8.05 3jxaA1 LYS 344 HA 0.00 0.14 0.37 -0.75 4.32 4.08 3jxaA1 LYS 344 HB2 0.02 -0.08 0.15 -0.04 1.87 1.92 3jxaA1 LYS 344 HB3 0.02 0.12 0.04 -0.04 1.79 1.93 3jxaA1 LYS 344 HG2 0.04 -0.07 0.11 -0.04 1.46 1.50 3jxaA1 LYS 344 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 3jxaA1 LYS 344 HD2 0.05 0.08 0.11 -0.04 1.69 1.88 3jxaA1 LYS 344 HD3 0.04 0.12 0.09 -0.04 1.68 1.88 3jxaA1 LYS 344 HE2 0.05 -0.01 0.07 -0.04 2.99 3.06 3jxaA1 LYS 344 HE3 0.05 -0.03 0.05 -0.04 2.99 3.02 3jxaA1 PRO 345 HA -0.20 0.18 0.33 -0.51 4.44 4.25 3jxaA1 PRO 345 HB2 -0.46 -0.03 -0.12 -0.04 2.28 1.62 3jxaA1 PRO 345 HB3 -0.36 -0.06 -0.13 -0.04 2.02 1.43 3jxaA1 PRO 345 HG2 -0.16 0.07 -0.47 -0.04 2.03 1.43 3jxaA1 PRO 345 HG3 -0.15 0.03 -0.23 -0.04 2.03 1.64 3jxaA1 PRO 345 HD2 -0.04 0.16 0.10 -0.04 3.68 3.86 3jxaA1 PRO 345 HD3 -0.04 0.13 -0.05 -0.04 3.65 3.65 3jxaA1 THR 346 H -0.32 0.62 0.43 -0.55 8.28 8.46 3jxaA1 THR 346 HA -0.27 0.14 0.89 -0.75 4.39 4.38 3jxaA1 THR 346 HB -0.14 0.08 0.13 -0.04 4.32 4.35 3jxaA1 THR 346 HG23 -0.06 -0.04 -0.14 -0.04 1.22 0.95 3jxaA1 TYR 347 H 0.06 0.14 0.16 -0.55 8.29 8.10 3jxaA1 TYR 347 HA -0.12 0.46 1.08 -0.75 4.56 5.23 3jxaA1 TYR 347 HB2 0.06 -0.14 -0.28 -0.04 3.06 2.65 3jxaA1 TYR 347 HB3 -0.14 0.08 -0.18 -0.04 2.98 2.70 3jxaA1 TYR 347 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.98 3jxaA1 TYR 347 HE2 0.09 -0.01 -0.15 -0.04 6.85 6.73 3jxaA1 ARG 348 H -0.10 0.58 0.40 -0.55 8.46 8.79 3jxaA1 ARG 348 HA 0.16 0.17 0.82 -0.75 4.34 4.74 3jxaA1 ARG 348 HB2 0.07 0.00 0.14 -0.04 1.90 2.08 3jxaA1 ARG 348 HB3 0.03 0.01 -0.02 -0.04 1.80 1.78 3jxaA1 ARG 348 HG2 -0.09 0.03 -0.01 -0.04 1.67 1.55 3jxaA1 ARG 348 HG3 -0.07 -0.02 -0.13 -0.04 1.67 1.41 3jxaA1 ARG 348 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 3jxaA1 ARG 348 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.03 3jxaA1 TRP 349 H 0.31 0.21 0.24 -0.55 7.97 8.18 3jxaA1 TRP 349 HA 0.04 0.34 1.21 -0.75 4.62 5.46 3jxaA1 TRP 349 HB2 0.06 0.14 0.09 -0.04 3.23 3.48 3jxaA1 TRP 349 HB3 0.09 -0.02 0.02 -0.04 3.23 3.28 3jxaA1 TRP 349 HD1 0.05 -0.02 -0.16 -0.04 7.22 7.05 3jxaA1 TRP 349 HE1 -0.00 0.34 -0.15 -0.04 10.20 10.34 3jxaA1 TRP 349 HE3 0.01 0.03 -0.15 -0.04 7.59 7.44 3jxaA1 TRP 349 HZ2 -0.12 0.05 -0.80 -0.04 7.44 6.54 3jxaA1 TRP 349 HZ3 -0.37 -0.02 -0.24 -0.04 7.13 6.45 3jxaA1 TRP 349 HH2 -0.15 -0.05 -0.37 -0.04 7.19 6.58 3jxaA1 LEU 350 H 0.33 0.42 0.39 -0.55 8.37 8.96 3jxaA1 LEU 350 HA 0.15 0.20 0.89 -0.75 4.35 4.84 3jxaA1 LEU 350 HB2 0.12 0.02 0.02 -0.04 1.64 1.76 3jxaA1 LEU 350 HB3 0.09 -0.13 -0.20 -0.04 1.64 1.36 3jxaA1 LEU 350 HG 0.10 0.02 -0.45 -0.04 1.64 1.27 3jxaA1 LEU 350 HD13 0.10 0.08 -0.38 -0.04 0.93 0.69 3jxaA1 LEU 350 HD23 0.19 -0.01 -0.21 -0.04 0.89 0.81 3jxaA1 LYS 351 H 0.05 0.71 0.20 -0.55 8.42 8.83 3jxaA1 LYS 351 HA -0.28 0.31 1.05 -0.75 4.32 4.64 3jxaA1 LYS 351 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.75 3jxaA1 LYS 351 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 3jxaA1 LYS 351 HG2 -0.18 -0.03 -0.24 -0.04 1.46 0.97 3jxaA1 LYS 351 HG3 -0.68 0.07 0.01 -0.04 1.46 0.82 3jxaA1 LYS 351 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 3jxaA1 LYS 351 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 3jxaA1 LYS 351 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.83 3jxaA1 LYS 351 HE3 -0.09 0.10 -0.04 -0.04 2.99 2.93 3jxaA1 ASN 352 H -0.16 0.61 0.26 -0.55 8.53 8.69 3jxaA1 ASN 352 HA -0.07 0.10 0.55 -0.75 4.76 4.58 3jxaA1 ASN 352 HB2 -0.07 0.20 -0.17 -0.04 2.88 2.80 3jxaA1 ASN 352 HB3 -0.05 -0.02 0.25 -0.04 2.79 2.94 3jxaA1 ASN 352 HD21 -0.05 0.13 0.10 -0.04 7.03 7.16 3jxaA1 ASN 352 HD22 -0.05 0.03 0.02 -0.04 7.74 7.69 3jxaA1 GLY 353 H -0.01 0.04 -0.43 -0.55 8.43 7.49 3jxaA1 GLY 353 HA2 0.02 -0.07 0.09 -0.51 4.01 3.54 3jxaA1 GLY 353 HA3 -0.00 0.13 0.37 -0.51 4.01 4.00 3jxaA1 ASP 354 H 0.01 0.39 -0.38 -0.55 8.40 7.88 3jxaA1 ASP 354 HA 0.03 0.22 0.92 -0.75 4.63 5.05 3jxaA1 ASP 354 HB2 0.01 0.06 0.03 -0.04 2.71 2.78 3jxaA1 ASP 354 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 3jxaA1 PRO 355 HA 0.09 0.12 0.51 -0.51 4.44 4.65 3jxaA1 PRO 355 HB2 0.05 -0.01 0.09 -0.04 2.28 2.36 3jxaA1 PRO 355 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 3jxaA1 PRO 355 HG2 0.04 0.02 0.07 -0.04 2.03 2.13 3jxaA1 PRO 355 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 3jxaA1 PRO 355 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 3jxaA1 PRO 355 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 3jxaA1 LEU 356 H 0.15 0.60 0.28 -0.55 8.37 8.85 3jxaA1 LEU 356 HA 0.09 0.16 0.88 -0.75 4.35 4.72 3jxaA1 LEU 356 HB2 0.14 -0.02 -0.11 -0.04 1.64 1.61 3jxaA1 LEU 356 HB3 0.24 -0.07 -0.23 -0.04 1.64 1.54 3jxaA1 LEU 356 HG 0.12 0.06 -0.11 -0.04 1.64 1.66 3jxaA1 LEU 356 HD13 0.34 -0.01 -0.20 -0.04 0.93 1.02 3jxaA1 LEU 356 HD23 0.04 -0.02 -0.46 -0.04 0.89 0.41 3jxaA1 LEU 357 H 0.06 0.21 0.10 -0.55 8.37 8.20 3jxaA1 LEU 357 HA 0.08 0.19 0.97 -0.75 4.35 4.83 3jxaA1 LEU 357 HB2 0.06 -0.01 -0.05 -0.04 1.64 1.60 3jxaA1 LEU 357 HB3 0.04 0.06 -0.01 -0.04 1.64 1.70 3jxaA1 LEU 357 HG 0.05 -0.15 0.19 -0.04 1.64 1.69 3jxaA1 LEU 357 HD13 0.08 0.02 0.08 -0.04 0.93 1.08 3jxaA1 LEU 357 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 3jxaA1 THR 358 H 0.03 0.11 0.20 -0.55 8.28 8.07 3jxaA1 THR 358 HA -0.02 0.03 0.30 -0.75 4.39 3.94 3jxaA1 THR 358 HB -0.02 -0.52 0.30 -0.04 4.32 4.03 3jxaA1 THR 358 HG23 0.02 0.01 0.22 -0.04 1.22 1.43 3jxaA1 ARG 359 H -0.01 0.37 0.26 -0.55 8.46 8.52 3jxaA1 ARG 359 HA 0.00 0.14 0.66 -0.75 4.34 4.39 3jxaA1 ARG 359 HB2 0.01 -0.03 0.18 -0.04 1.90 2.02 3jxaA1 ARG 359 HB3 0.01 -0.06 0.26 -0.04 1.80 1.97 3jxaA1 ARG 359 HG2 0.01 0.09 -0.06 -0.04 1.67 1.67 3jxaA1 ARG 359 HG3 0.02 0.18 -0.30 -0.04 1.67 1.53 3jxaA1 ARG 359 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3jxaA1 ARG 359 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3jxaA1 ASP 360 H 0.00 0.33 0.23 -0.55 8.40 8.41 3jxaA1 ASP 360 HA -0.01 0.10 0.75 -0.75 4.63 4.72 3jxaA1 ASP 360 HB2 -0.00 0.01 0.09 -0.04 2.71 2.76 3jxaA1 ASP 360 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 3jxaA1 ARG 361 H -0.01 0.00 0.09 -0.55 8.46 7.99 3jxaA1 ARG 361 HA -0.01 0.10 0.37 -0.75 4.34 4.05 3jxaA1 ARG 361 HB2 -0.02 0.02 0.25 -0.04 1.90 2.10 3jxaA1 ARG 361 HB3 -0.02 -0.00 0.24 -0.04 1.80 1.98 3jxaA1 ARG 361 HG2 -0.01 0.02 0.06 -0.04 1.67 1.69 3jxaA1 ARG 361 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 3jxaA1 ARG 361 HD2 -0.02 0.31 0.11 -0.04 3.22 3.58 3jxaA1 ARG 361 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3jxaA1 ILE 362 H -0.02 0.01 -0.39 -0.55 8.25 7.30 3jxaA1 ILE 362 HA -0.07 0.29 0.68 -0.75 4.18 4.32 3jxaA1 ILE 362 HB -0.02 -0.12 0.02 -0.04 1.89 1.73 3jxaA1 ILE 362 HG12 -0.03 0.05 -0.18 -0.04 1.49 1.29 3jxaA1 ILE 362 HG13 -0.01 -0.14 -0.26 -0.04 1.21 0.76 3jxaA1 ILE 362 HG23 -0.08 0.00 -0.30 -0.04 0.93 0.52 3jxaA1 ILE 362 HD13 0.04 0.03 -0.11 -0.04 0.88 0.80 3jxaA1 GLN 363 H -0.08 0.92 0.37 -0.55 8.47 9.14 3jxaA1 GLN 363 HA -0.04 0.15 0.92 -0.75 4.36 4.64 3jxaA1 GLN 363 HB2 -0.02 0.02 -0.00 -0.04 2.15 2.10 3jxaA1 GLN 363 HB3 -0.02 -0.00 0.22 -0.04 2.02 2.17 3jxaA1 GLN 363 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 3jxaA1 GLN 363 HG3 0.00 -0.04 -0.21 -0.04 2.39 2.10 3jxaA1 GLN 363 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 3jxaA1 GLN 363 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 3jxaA1 ILE 364 H -0.07 0.18 0.11 -0.55 8.25 7.93 3jxaA1 ILE 364 HA -0.23 0.37 1.22 -0.75 4.18 4.79 3jxaA1 ILE 364 HB -0.35 0.12 -0.02 -0.04 1.89 1.60 3jxaA1 ILE 364 HG12 -0.05 -0.08 0.08 -0.04 1.49 1.39 3jxaA1 ILE 364 HG13 0.01 -0.01 0.22 -0.04 1.21 1.39 3jxaA1 ILE 364 HG23 -0.38 -0.02 -0.26 -0.04 0.93 0.23 3jxaA1 ILE 364 HD13 0.06 -0.03 0.04 -0.04 0.88 0.91 3jxaA1 GLU 365 H -0.03 0.40 0.09 -0.55 8.60 8.51 3jxaA1 GLU 365 HA 0.07 0.15 0.99 -0.75 4.29 4.75 3jxaA1 GLU 365 HB2 0.05 0.00 0.07 -0.04 2.09 2.18 3jxaA1 GLU 365 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 3jxaA1 GLU 365 HG2 0.03 -0.01 -0.24 -0.04 2.34 2.07 3jxaA1 GLU 365 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 3jxaA1 GLN 366 H 0.16 0.20 0.09 -0.55 8.47 8.37 3jxaA1 GLN 366 HA 0.24 0.11 0.43 -0.75 4.36 4.39 3jxaA1 GLN 366 HB2 0.13 0.15 0.12 -0.04 2.15 2.51 3jxaA1 GLN 366 HB3 0.22 0.02 0.22 -0.04 2.02 2.44 3jxaA1 GLN 366 HG2 0.14 0.03 0.08 -0.04 2.40 2.61 3jxaA1 GLN 366 HG3 0.12 -0.08 -0.11 -0.04 2.39 2.27 3jxaA1 GLN 366 HE21 0.10 0.00 0.02 -0.04 6.97 7.06 3jxaA1 GLN 366 HE22 0.16 0.02 0.06 -0.04 7.69 7.88 3jxaA1 GLY 367 H 0.04 0.16 0.24 -0.55 8.43 8.33 3jxaA1 GLY 367 HA2 -0.04 0.11 0.55 -0.51 4.01 4.12 3jxaA1 GLY 367 HA3 -0.55 0.11 0.43 -0.51 4.01 3.49 3jxaA1 THR 368 H 0.27 0.29 -0.71 -0.55 8.28 7.58 3jxaA1 THR 368 HA 0.02 0.34 1.13 -0.75 4.39 5.13 3jxaA1 THR 368 HB -0.16 0.03 0.03 -0.04 4.32 4.18 3jxaA1 THR 368 HG23 0.13 -0.03 -0.14 -0.04 1.22 1.14 3jxaA1 LEU 369 H -0.51 0.57 0.29 -0.55 8.37 8.17 3jxaA1 LEU 369 HA -0.61 0.17 0.89 -0.75 4.35 4.05 3jxaA1 LEU 369 HB2 -2.14 0.03 -0.19 -0.04 1.64 -0.70 3jxaA1 LEU 369 HB3 -0.63 -0.06 0.00 -0.04 1.64 0.91 3jxaA1 LEU 369 HG -0.48 -0.02 -0.19 -0.04 1.64 0.90 3jxaA1 LEU 369 HD13 -0.41 0.01 -0.18 -0.04 0.93 0.31 3jxaA1 LEU 369 HD23 -0.25 -0.00 -0.45 -0.04 0.89 0.14 3jxaA1 ASN 370 H -0.24 0.31 0.07 -0.55 8.53 8.12 3jxaA1 ASN 370 HA -0.07 0.27 1.06 -0.75 4.76 5.27 3jxaA1 ASN 370 HB2 0.05 0.03 -0.07 -0.04 2.88 2.84 3jxaA1 ASN 370 HB3 -0.00 -0.11 0.20 -0.04 2.79 2.84 3jxaA1 ASN 370 HD21 0.13 -0.02 -0.04 -0.04 7.03 7.06 3jxaA1 ASN 370 HD22 0.30 -0.02 -0.06 -0.04 7.74 7.93 3jxaA1 ILE 371 H -0.12 0.46 0.15 -0.55 8.25 8.18 3jxaA1 ILE 371 HA -0.07 0.30 1.00 -0.75 4.18 4.65 3jxaA1 ILE 371 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 3jxaA1 ILE 371 HG12 -0.14 -0.01 -0.27 -0.04 1.49 1.03 3jxaA1 ILE 371 HG13 -0.23 -0.02 -0.21 -0.04 1.21 0.71 3jxaA1 ILE 371 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.55 3jxaA1 ILE 371 HD13 -0.16 0.01 -0.15 -0.04 0.88 0.54 3jxaA1 THR 372 H -0.04 0.45 0.20 -0.55 8.28 8.35 3jxaA1 THR 372 HA -0.03 0.04 0.43 -0.75 4.39 4.08 3jxaA1 THR 372 HB -0.02 -0.04 0.21 -0.04 4.32 4.42 3jxaA1 THR 372 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 3jxaA1 ILE 373 H -0.03 0.09 0.05 -0.55 8.25 7.81 3jxaA1 ILE 373 HA -0.03 0.33 0.54 -0.75 4.18 4.27 3jxaA1 ILE 373 HB -0.02 -0.13 0.03 -0.04 1.89 1.73 3jxaA1 ILE 373 HG12 -0.02 0.22 0.08 -0.04 1.49 1.73 3jxaA1 ILE 373 HG13 -0.02 -0.15 -0.43 -0.04 1.21 0.57 3jxaA1 ILE 373 HG23 -0.02 0.07 -0.02 -0.04 0.93 0.92 3jxaA1 ILE 373 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 3jxaA1 VAL 374 H -0.03 0.26 -0.05 -0.55 8.24 7.87 3jxaA1 VAL 374 HA -0.03 0.04 0.75 -0.75 4.13 4.14 3jxaA1 VAL 374 HB -0.04 0.16 -0.06 -0.04 2.12 2.14 3jxaA1 VAL 374 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.64 3jxaA1 VAL 374 HG23 -0.08 -0.03 -0.22 -0.04 0.95 0.58 3jxaA1 ASN 375 H -0.00 0.15 0.21 -0.55 8.53 8.34 3jxaA1 ASN 375 HA -0.00 0.28 0.65 -0.75 4.76 4.94 3jxaA1 ASN 375 HB2 0.00 -0.07 0.16 -0.04 2.88 2.93 3jxaA1 ASN 375 HB3 -0.00 0.13 -0.00 -0.04 2.79 2.88 3jxaA1 ASN 375 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 3jxaA1 ASN 375 HD22 0.00 0.04 -0.04 -0.04 7.74 7.71 3jxaA1 LEU 376 H 0.01 0.20 0.14 -0.55 8.37 8.17 3jxaA1 LEU 376 HA 0.02 0.07 0.32 -0.75 4.35 4.00 3jxaA1 LEU 376 HB2 0.01 -0.03 0.13 -0.04 1.64 1.70 3jxaA1 LEU 376 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 3jxaA1 LEU 376 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 3jxaA1 LEU 376 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 3jxaA1 LEU 376 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 3jxaA1 SER 377 H 0.01 -0.04 -0.54 -0.55 8.46 7.35 3jxaA1 SER 377 HA 0.02 0.10 0.32 -0.75 4.49 4.17 3jxaA1 SER 377 HB2 0.01 -0.07 0.05 -0.04 3.95 3.89 3jxaA1 SER 377 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 3jxaA1 ASP 378 H 0.04 0.58 -0.21 -0.55 8.40 8.26 3jxaA1 ASP 378 HA 0.12 0.07 0.34 -0.75 4.63 4.40 3jxaA1 ASP 378 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 3jxaA1 ASP 378 HB3 0.08 -0.02 -0.05 -0.04 2.70 2.67 3jxaA1 ALA 379 H 0.06 0.06 -0.13 -0.55 8.40 7.84 3jxaA1 ALA 379 HA 0.13 0.16 0.45 -0.75 4.34 4.32 3jxaA1 ALA 379 HB3 0.07 -0.04 0.18 -0.04 1.41 1.58 3jxaA1 GLY 380 H 0.20 0.37 0.49 -0.55 8.43 8.95 3jxaA1 GLY 380 HA2 0.08 0.26 0.51 -0.51 4.01 4.34 3jxaA1 GLY 380 HA3 -0.01 0.13 0.65 -0.51 4.01 4.27 3jxaA1 MET 381 H -0.09 0.10 0.34 -0.55 8.47 8.27 3jxaA1 MET 381 HA 0.08 0.19 0.92 -0.75 4.52 4.95 3jxaA1 MET 381 HB2 -0.07 -0.03 0.23 -0.04 2.15 2.24 3jxaA1 MET 381 HB3 -0.03 0.08 -0.06 -0.04 2.03 1.97 3jxaA1 MET 381 HG2 0.01 0.08 0.01 -0.04 2.63 2.69 3jxaA1 MET 381 HG3 -0.03 -0.01 -0.40 -0.04 2.56 2.09 3jxaA1 MET 381 HE3 -0.04 0.04 -0.24 -0.04 2.10 1.81 3jxaA1 TYR 382 H 0.17 0.70 0.44 -0.55 8.29 9.05 3jxaA1 TYR 382 HA 0.08 0.32 1.16 -0.75 4.56 5.37 3jxaA1 TYR 382 HB2 -0.14 -0.02 0.01 -0.04 3.06 2.87 3jxaA1 TYR 382 HB3 0.13 -0.04 0.06 -0.04 2.98 3.09 3jxaA1 TYR 382 HD2 0.25 0.04 -0.13 -0.04 7.15 7.26 3jxaA1 TYR 382 HE2 0.12 0.02 -0.12 -0.04 6.85 6.82 3jxaA1 GLN 383 H 0.23 0.45 0.36 -0.55 8.47 8.96 3jxaA1 GLN 383 HA -0.09 0.29 1.13 -0.75 4.36 4.93 3jxaA1 GLN 383 HB2 0.09 -0.12 0.03 -0.04 2.15 2.11 3jxaA1 GLN 383 HB3 0.10 0.05 -0.03 -0.04 2.02 2.09 3jxaA1 GLN 383 HG2 0.04 0.09 -0.02 -0.04 2.40 2.47 3jxaA1 GLN 383 HG3 0.03 -0.07 -0.49 -0.04 2.39 1.82 3jxaA1 GLN 383 HE21 0.13 0.58 0.08 -0.04 6.97 7.72 3jxaA1 GLN 383 HE22 0.16 -0.03 -0.16 -0.04 7.69 7.62 3jxaA1 CYS 384 H -0.34 0.32 0.23 -0.55 8.50 8.15 3jxaA1 CYS 384 HA -0.88 0.25 1.03 -0.75 4.58 4.23 3jxaA1 CYS 384 HB2 -1.41 -0.03 -0.05 -0.04 2.97 1.44 3jxaA1 CYS 384 HB3 -0.64 -0.08 0.11 -0.04 2.97 2.32 3jxaA1 VAL 385 H -0.32 0.78 0.35 -0.55 8.24 8.50 3jxaA1 VAL 385 HA -0.22 0.31 1.15 -0.75 4.13 4.62 3jxaA1 VAL 385 HB -0.26 -0.07 0.09 -0.04 2.12 1.84 3jxaA1 VAL 385 HG13 -0.75 0.01 -0.15 -0.04 0.97 0.04 3jxaA1 VAL 385 HG23 -0.38 0.00 -0.22 -0.04 0.95 0.30 3jxaA1 ALA 386 H -0.25 0.54 0.33 -0.55 8.40 8.47 3jxaA1 ALA 386 HA -0.38 0.40 1.02 -0.75 4.34 4.63 3jxaA1 ALA 386 HB3 -0.59 -0.03 -0.07 -0.04 1.41 0.68 3jxaA1 GLU 387 H -0.36 0.44 0.40 -0.55 8.60 8.53 3jxaA1 GLU 387 HA -0.21 0.34 1.18 -0.75 4.29 4.85 3jxaA1 GLU 387 HB2 -0.13 0.09 0.03 -0.04 2.09 2.03 3jxaA1 GLU 387 HB3 -0.19 -0.05 -0.23 -0.04 1.99 1.48 3jxaA1 GLU 387 HG2 -0.18 -0.03 0.11 -0.04 2.34 2.20 3jxaA1 GLU 387 HG3 -0.12 -0.02 -0.19 -0.04 2.34 1.97 3jxaA1 ASN 388 H -0.12 0.61 0.42 -0.55 8.53 8.89 3jxaA1 ASN 388 HA -0.12 0.17 0.39 -0.75 4.76 4.45 3jxaA1 ASN 388 HB2 -0.06 -0.05 0.05 -0.04 2.88 2.78 3jxaA1 ASN 388 HB3 -0.09 0.13 -0.12 -0.04 2.79 2.66 3jxaA1 ASN 388 HD21 0.07 0.28 0.04 -0.04 7.03 7.39 3jxaA1 ASN 388 HD22 0.02 0.32 -0.18 -0.04 7.74 7.86 3jxaA1 LYS 389 H -0.18 0.20 0.10 -0.55 8.42 7.98 3jxaA1 LYS 389 HA -0.17 0.09 0.20 -0.75 4.32 3.69 3jxaA1 LYS 389 HB2 -0.25 0.03 0.13 -0.04 1.87 1.74 3jxaA1 LYS 389 HB3 -0.21 -0.01 0.12 -0.04 1.79 1.66 3jxaA1 LYS 389 HG2 -0.53 -0.03 0.04 -0.04 1.46 0.90 3jxaA1 LYS 389 HG3 -1.01 0.05 -0.26 -0.04 1.46 0.20 3jxaA1 LYS 389 HD2 -0.26 0.01 -0.00 -0.04 1.69 1.39 3jxaA1 LYS 389 HD3 -0.20 -0.01 0.02 -0.04 1.68 1.45 3jxaA1 LYS 389 HE2 -0.18 0.01 0.00 -0.04 2.99 2.78 3jxaA1 LYS 389 HE3 -0.42 0.01 -0.05 -0.04 2.99 2.50 3jxaA1 HIS 390 H -0.14 -0.07 -0.78 -0.55 8.41 6.87 3jxaA1 HIS 390 HA -0.13 0.21 0.88 -0.75 4.63 4.83 3jxaA1 HIS 390 HB2 -0.01 0.01 -0.13 -0.04 3.26 3.09 3jxaA1 HIS 390 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 3jxaA1 HIS 390 HD2 -0.07 0.20 0.05 -0.04 6.97 7.10 3jxaA1 HIS 390 HE1 -0.74 -0.00 -0.07 -0.04 7.75 6.89 3jxaA1 GLY 391 H -0.03 0.32 0.13 -0.55 8.43 8.30 3jxaA1 GLY 391 HA2 0.00 0.10 0.57 -0.51 4.01 4.17 3jxaA1 GLY 391 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 3jxaA1 VAL 392 H 0.01 0.22 0.25 -0.55 8.24 8.18 3jxaA1 VAL 392 HA -0.16 0.32 1.15 -0.75 4.13 4.68 3jxaA1 VAL 392 HB -0.14 0.03 0.01 -0.04 2.12 1.98 3jxaA1 VAL 392 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 3jxaA1 VAL 392 HG23 0.16 -0.02 0.02 -0.04 0.95 1.07 3jxaA1 ILE 393 H -0.29 0.69 0.39 -0.55 8.25 8.50 3jxaA1 ILE 393 HA 0.08 0.16 0.88 -0.75 4.18 4.54 3jxaA1 ILE 393 HB -0.17 0.01 0.02 -0.04 1.89 1.71 3jxaA1 ILE 393 HG12 -0.62 0.15 0.03 -0.04 1.49 1.01 3jxaA1 ILE 393 HG13 -0.98 -0.09 -0.08 -0.04 1.21 0.02 3jxaA1 ILE 393 HG23 -0.21 0.01 -0.22 -0.04 0.93 0.48 3jxaA1 ILE 393 HD13 -1.61 0.00 -0.34 -0.04 0.88 -1.11 3jxaA1 PHE 394 H 0.41 0.20 0.20 -0.55 8.34 8.59 3jxaA1 PHE 394 HA 0.20 0.23 1.04 -0.75 4.62 5.34 3jxaA1 PHE 394 HB2 0.07 -0.07 0.07 -0.04 3.15 3.18 3jxaA1 PHE 394 HB3 0.07 0.08 -0.08 -0.04 3.06 3.09 3jxaA1 PHE 394 HD2 0.02 -0.02 -0.18 -0.04 7.28 7.06 3jxaA1 PHE 394 HE2 -0.00 -0.04 -0.16 -0.04 7.38 7.14 3jxaA1 PHE 394 HZ -0.00 -0.00 -0.14 -0.04 7.32 7.13 3jxaA1 SER 395 H 0.11 0.53 0.33 -0.55 8.46 8.89 3jxaA1 SER 395 HA -0.05 0.16 0.79 -0.75 4.49 4.64 3jxaA1 SER 395 HB2 -0.65 0.04 0.18 -0.04 3.95 3.48 3jxaA1 SER 395 HB3 -1.16 0.01 -0.01 -0.04 3.93 2.74 3jxaA1 SER 396 H -0.13 0.26 0.22 -0.55 8.46 8.27 3jxaA1 SER 396 HA -0.13 0.30 1.13 -0.75 4.49 5.03 3jxaA1 SER 396 HB2 -0.03 0.07 0.07 -0.04 3.95 4.01 3jxaA1 SER 396 HB3 0.02 -0.03 -0.20 -0.04 3.93 3.68 3jxaA1 ALA 397 H -0.12 0.64 0.33 -0.55 8.40 8.70 3jxaA1 ALA 397 HA -0.03 0.09 0.55 -0.75 4.34 4.19 3jxaA1 ALA 397 HB3 -0.15 0.04 -0.42 -0.04 1.41 0.83 3jxaA1 GLU 398 H 0.08 0.08 0.15 -0.55 8.60 8.37 3jxaA1 GLU 398 HA 0.16 0.26 0.94 -0.75 4.29 4.90 3jxaA1 GLU 398 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 3jxaA1 GLU 398 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 3jxaA1 GLU 398 HG2 0.02 0.02 -0.23 -0.04 2.34 2.11 3jxaA1 GLU 398 HG3 0.06 0.09 -0.07 -0.04 2.34 2.38 3jxaA1 LEU 399 H 0.27 0.79 0.37 -0.55 8.37 9.25 3jxaA1 LEU 399 HA 0.06 0.27 0.97 -0.75 4.35 4.90 3jxaA1 LEU 399 HB2 0.24 -0.01 -0.03 -0.04 1.64 1.80 3jxaA1 LEU 399 HB3 0.41 0.06 0.18 -0.04 1.64 2.25 3jxaA1 LEU 399 HG 0.02 -0.08 -0.40 -0.04 1.64 1.13 3jxaA1 LEU 399 HD13 -0.25 0.05 -0.11 -0.04 0.93 0.58 3jxaA1 LEU 399 HD23 -0.14 0.01 -0.22 -0.04 0.89 0.49 3jxaA1 SER 400 H -0.17 0.47 0.21 -0.55 8.46 8.43 3jxaA1 SER 400 HA 0.02 0.15 1.01 -0.75 4.49 4.91 3jxaA1 SER 400 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.86 3jxaA1 SER 400 HB3 -0.10 0.01 -0.00 -0.04 3.93 3.79 3jxaA1 VAL 401 H 0.03 0.20 0.16 -0.55 8.24 8.08 3jxaA1 VAL 401 HA -0.00 0.31 1.05 -0.75 4.13 4.73 3jxaA1 VAL 401 HB -0.00 0.09 -0.15 -0.04 2.12 2.01 3jxaA1 VAL 401 HG13 0.00 0.02 -0.26 -0.04 0.97 0.69 3jxaA1 VAL 401 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.79 3jxaA1 ILE 402 H 0.02 0.54 0.23 -0.55 8.25 8.49 3jxaA1 ILE 402 HA 0.04 0.08 0.40 -0.75 4.18 3.95 3jxaA1 ILE 402 HB 0.02 -0.10 0.06 -0.04 1.89 1.83 3jxaA1 ILE 402 HG12 0.09 0.02 -0.14 -0.04 1.49 1.42 3jxaA1 ILE 402 HG13 0.04 0.26 -0.13 -0.04 1.21 1.34 3jxaA1 ILE 402 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 3jxaA1 ILE 402 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 3jxaA1 ALA 403 H 0.03 0.17 0.11 -0.55 8.40 8.16 3jxaA1 ALA 403 HA 0.01 0.11 0.27 -0.75 4.34 3.99 3jxaA1 ALA 403 HB3 0.02 0.03 0.10 -0.04 1.41 1.52