============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TRP 3 1.040 -25.179 7.974 -26.095 -99.200 -91.000 TRP6 3 1.020 -23.571 6.251 -26.299 -99.200 -91.000 TRP 4 1.040 -30.670 7.989 -24.707 -99.200 -91.000 TRP6 4 1.020 -30.052 6.243 -23.218 -99.200 -91.000 HIS 6 0.900 -32.856 0.279 -32.451 -99.200 -91.000 PHE 22 1.000 -64.494 16.312 -16.035 -99.200 -91.000 TYR 38 0.840 -62.959 13.660 0.459 -99.200 -91.000 TYR 46 0.840 -61.462 18.444 3.748 -99.200 -91.000 TYR 67 0.840 -28.775 15.388 3.930 -99.200 -91.000 PHE 76 1.000 -44.503 9.125 9.752 -99.200 -91.000 PHE 97 1.000 -42.547 -1.157 16.710 -99.200 -91.000 PHE 115 1.000 -36.139 -7.209 5.010 -99.200 -91.000 PHE 119 1.000 -31.718 -9.127 3.784 -99.200 -91.000 PHE 120 1.000 -40.676 -14.980 2.046 -99.200 -91.000 PHE 122 1.000 -37.994 -18.738 4.344 -99.200 -91.000 PHE 127 1.000 -49.417 -17.102 -4.917 -99.200 -91.000 TRP 133 1.040 -52.645 1.125 -6.764 -99.200 -91.000 TRP6 133 1.020 -50.546 1.715 -5.904 -99.200 -91.000 HIS 136 0.900 -50.611 -3.643 -4.555 -99.200 -91.000 PHE 140 1.000 -44.822 -6.603 -4.214 -99.200 -91.000 TYR 150 0.840 -55.365 -13.319 -2.931 -99.200 -91.000 TYR 152 0.840 -60.274 -9.178 -2.562 -99.200 -91.000 TYR 153 0.840 -65.651 -7.659 -8.634 -99.200 -91.000 PHE 160 1.000 -63.337 -12.334 0.127 -99.200 -91.000 PHE 162 1.000 -64.854 -16.910 3.296 -99.200 -91.000 HIS 181 0.900 -55.688 -4.248 -2.224 -99.200 -91.000 HIS 185 0.900 -59.366 -5.132 -3.947 -99.200 -91.000 TRP 197 1.040 -60.592 -9.133 7.025 -99.200 -91.000 TRP6 197 1.020 -58.732 -9.230 5.559 -99.200 -91.000 PHE 210 1.000 -43.814 -11.848 5.504 -99.200 -91.000 PHE 212 1.000 -45.558 -6.363 1.463 -99.200 -91.000 PHE 213 1.000 -52.899 -7.822 6.673 -99.200 -91.000 TYR 217 0.840 -57.510 3.733 0.074 -99.200 -91.000 PHE 220 1.000 -60.671 8.415 1.899 -99.200 -91.000 TRP 230 1.040 -61.170 -6.725 14.231 -99.200 -91.000 TRP6 230 1.020 -61.251 -8.801 13.070 -99.200 -91.000 HIS 234 0.900 -58.485 -12.476 14.158 -99.200 -91.000 PHE 235 1.000 -54.596 -11.996 8.415 -99.200 -91.000 TYR 248 0.840 -49.812 8.354 8.203 -99.200 -91.000 TYR 254 0.840 -54.713 12.651 -1.732 -99.200 -91.000 PHE 261 1.000 -41.868 -2.915 4.898 -99.200 -91.000 TYR 286 0.840 -36.053 6.733 0.114 -99.200 -91.000 TRP 310 1.040 -56.186 12.842 10.744 -99.200 -91.000 TRP6 310 1.020 -55.394 10.821 11.720 -99.200 -91.000 HIS 339 0.900 -80.412 -4.624 -13.989 -99.200 -91.000 TRP 341 1.040 -78.444 -0.915 -8.999 -99.200 -91.000 TRP6 341 1.020 -76.829 -0.786 -10.650 -99.200 -91.000 HIS 343 0.900 -73.356 -3.853 -7.165 -99.200 -91.000 PHE 351 1.000 -60.144 4.443 -6.203 -99.200 -91.000 PHE 353 1.000 -63.878 -3.493 -10.552 -99.200 -91.000 PHE 368 1.000 -77.330 9.168 -20.209 -99.200 -91.000 TYR 371 0.840 -65.841 12.139 -20.087 -99.200 -91.000 TYR 390 0.840 -76.441 13.635 -15.726 -99.200 -91.000 HIS 393 0.900 -82.227 10.206 -16.359 -99.200 -91.000 HIS 396 0.900 -83.805 2.856 -15.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlmB1 SER 30 HA -0.23 -0.03 0.13 -0.75 4.49 3.61 3hlmB1 SER 30 HB2 -0.12 -0.02 0.13 -0.04 3.95 3.90 3hlmB1 SER 30 HB3 -0.11 -0.00 0.06 -0.04 3.93 3.83 3hlmB1 SER 31 H -0.31 0.43 0.14 -0.55 8.46 8.17 3hlmB1 SER 31 HA -0.39 0.05 0.33 -0.75 4.49 3.72 3hlmB1 SER 31 HB2 -0.12 0.29 0.10 -0.04 3.95 4.19 3hlmB1 SER 31 HB3 -0.11 -0.05 -0.01 -0.04 3.93 3.72 3hlmB1 TRP 32 H -0.37 0.18 0.16 -0.55 7.97 7.39 3hlmB1 TRP 32 HA -0.50 0.14 0.44 -0.75 4.62 3.95 3hlmB1 TRP 32 HB2 -1.58 -0.02 0.09 -0.04 3.23 1.68 3hlmB1 TRP 32 HB3 -1.85 0.05 0.04 -0.04 3.23 1.43 3hlmB1 TRP 32 HD1 -0.14 0.00 0.04 -0.04 7.22 7.08 3hlmB1 TRP 32 HE1 -0.07 0.01 -0.01 -0.04 10.20 10.10 3hlmB1 TRP 32 HE3 -0.37 0.02 0.05 -0.04 7.59 7.25 3hlmB1 TRP 32 HZ2 -0.07 0.00 -0.01 -0.04 7.44 7.32 3hlmB1 TRP 32 HZ3 -0.13 0.01 -0.00 -0.04 7.13 6.97 3hlmB1 TRP 32 HH2 -0.08 0.00 -0.01 -0.04 7.19 7.06 3hlmB1 TRP 33 H -0.08 0.03 -0.12 -0.55 7.97 7.25 3hlmB1 TRP 33 HA 0.12 0.25 0.75 -0.75 4.62 4.99 3hlmB1 TRP 33 HB2 0.07 0.03 0.02 -0.04 3.23 3.31 3hlmB1 TRP 33 HB3 0.07 0.05 0.11 -0.04 3.23 3.41 3hlmB1 TRP 33 HD1 0.13 0.02 0.00 -0.04 7.22 7.33 3hlmB1 TRP 33 HE1 0.12 0.02 -0.01 -0.04 10.20 10.29 3hlmB1 TRP 33 HE3 0.09 0.01 -0.05 -0.04 7.59 7.60 3hlmB1 TRP 33 HZ2 -0.11 0.00 -0.02 -0.04 7.44 7.28 3hlmB1 TRP 33 HZ3 0.03 0.02 -0.02 -0.04 7.13 7.12 3hlmB1 TRP 33 HH2 -0.08 0.02 -0.02 -0.04 7.19 7.07 3hlmB1 THR 34 H -0.02 0.18 -0.31 -0.55 8.28 7.58 3hlmB1 THR 34 HA 0.01 0.05 0.22 -0.75 4.39 3.92 3hlmB1 THR 34 HB -0.13 0.01 0.06 -0.04 4.32 4.22 3hlmB1 THR 34 HG23 -0.13 0.06 -0.02 -0.04 1.22 1.10 3hlmB1 HIS 35 H 0.13 0.07 -0.51 -0.55 8.41 7.55 3hlmB1 HIS 35 HA 0.06 0.22 0.53 -0.75 4.63 4.68 3hlmB1 HIS 35 HB2 0.07 0.01 0.02 -0.04 3.26 3.32 3hlmB1 HIS 35 HB3 0.06 -0.00 0.13 -0.04 3.20 3.34 3hlmB1 HIS 35 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 3hlmB1 HIS 35 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 3hlmB1 VAL 36 H 0.21 0.65 -0.34 -0.55 8.24 8.21 3hlmB1 VAL 36 HA 0.14 0.03 0.62 -0.75 4.13 4.18 3hlmB1 VAL 36 HB 0.20 0.08 0.16 -0.04 2.12 2.52 3hlmB1 VAL 36 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 3hlmB1 VAL 36 HG23 0.35 -0.04 0.00 -0.04 0.95 1.23 3hlmB1 GLU 37 H 0.07 0.11 0.15 -0.55 8.60 8.38 3hlmB1 GLU 37 HA 0.05 0.10 0.49 -0.75 4.29 4.19 3hlmB1 GLU 37 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 3hlmB1 GLU 37 HB3 0.03 0.14 -0.07 -0.04 1.99 2.04 3hlmB1 GLU 37 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 3hlmB1 GLU 37 HG3 0.06 0.03 -0.07 -0.04 2.34 2.32 3hlmB1 MET 38 H 0.03 0.07 0.14 -0.55 8.47 8.17 3hlmB1 MET 38 HA 0.01 0.00 0.50 -0.75 4.52 4.27 3hlmB1 MET 38 HB2 0.02 -0.02 0.14 -0.04 2.15 2.24 3hlmB1 MET 38 HB3 0.01 -0.02 0.08 -0.04 2.03 2.06 3hlmB1 MET 38 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.52 3hlmB1 MET 38 HG3 0.00 0.30 -0.13 -0.04 2.56 2.69 3hlmB1 MET 38 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 3hlmB1 GLY 39 H -0.00 0.02 0.16 -0.55 8.43 8.06 3hlmB1 GLY 39 HA2 -0.00 0.08 0.44 -0.51 4.01 4.02 3hlmB1 GLY 39 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 3hlmB1 PRO 40 HA 0.00 0.10 0.51 -0.51 4.44 4.55 3hlmB1 PRO 40 HB2 -0.01 0.09 0.02 -0.04 2.28 2.34 3hlmB1 PRO 40 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 3hlmB1 PRO 40 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.97 3hlmB1 PRO 40 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 3hlmB1 PRO 40 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 3hlmB1 PRO 40 HD3 -0.00 0.16 0.15 -0.04 3.65 3.91 3hlmB1 PRO 41 HA 0.00 0.10 0.53 -0.51 4.44 4.56 3hlmB1 PRO 41 HB2 0.01 -0.04 -0.13 -0.04 2.28 2.08 3hlmB1 PRO 41 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 3hlmB1 PRO 41 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 3hlmB1 PRO 41 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 3hlmB1 PRO 41 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 3hlmB1 PRO 41 HD3 0.00 0.13 0.22 -0.04 3.65 3.96 3hlmB1 ASP 42 H 0.00 0.14 0.10 -0.55 8.40 8.09 3hlmB1 ASP 42 HA -0.01 0.22 0.71 -0.75 4.63 4.80 3hlmB1 ASP 42 HB2 -0.01 0.13 0.12 -0.04 2.71 2.92 3hlmB1 ASP 42 HB3 0.00 -0.09 0.19 -0.04 2.70 2.76 3hlmB1 PRO 43 HA 0.02 0.11 0.26 -0.51 4.44 4.33 3hlmB1 PRO 43 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 3hlmB1 PRO 43 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3hlmB1 PRO 43 HG2 -0.00 -0.08 0.13 -0.04 2.03 2.04 3hlmB1 PRO 43 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 3hlmB1 PRO 43 HD2 -0.01 0.05 0.27 -0.04 3.68 3.94 3hlmB1 PRO 43 HD3 -0.00 0.37 0.23 -0.04 3.65 4.22 3hlmB1 ILE 44 H 0.01 0.13 -0.16 -0.55 8.25 7.69 3hlmB1 ILE 44 HA 0.04 0.05 0.27 -0.75 4.18 3.79 3hlmB1 ILE 44 HB 0.02 -0.06 0.08 -0.04 1.89 1.89 3hlmB1 ILE 44 HG12 0.03 -0.03 0.04 -0.04 1.49 1.48 3hlmB1 ILE 44 HG13 0.01 -0.00 0.07 -0.04 1.21 1.24 3hlmB1 ILE 44 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 3hlmB1 ILE 44 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 3hlmB1 LEU 45 H 0.01 0.09 -0.14 -0.55 8.37 7.79 3hlmB1 LEU 45 HA 0.01 0.02 0.45 -0.75 4.35 4.08 3hlmB1 LEU 45 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 3hlmB1 LEU 45 HB3 0.01 0.07 -0.05 -0.04 1.64 1.63 3hlmB1 LEU 45 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 3hlmB1 LEU 45 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 3hlmB1 LEU 45 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 3hlmB1 GLY 46 H 0.02 0.57 -0.23 -0.55 8.43 8.24 3hlmB1 GLY 46 HA2 0.03 -0.01 0.29 -0.51 4.01 3.80 3hlmB1 GLY 46 HA3 0.03 0.08 0.29 -0.51 4.01 3.90 3hlmB1 VAL 47 H 0.05 0.30 -0.49 -0.55 8.24 7.55 3hlmB1 VAL 47 HA 0.12 0.02 0.41 -0.75 4.13 3.92 3hlmB1 VAL 47 HB 0.07 0.08 0.16 -0.04 2.12 2.39 3hlmB1 VAL 47 HG13 0.16 -0.03 -0.23 -0.04 0.97 0.83 3hlmB1 VAL 47 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 3hlmB1 THR 48 H 0.02 0.61 0.17 -0.55 8.28 8.54 3hlmB1 THR 48 HA -0.05 -0.03 0.48 -0.75 4.39 4.04 3hlmB1 THR 48 HB 0.00 0.03 0.19 -0.04 4.32 4.50 3hlmB1 THR 48 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 3hlmB1 GLU 49 H 0.01 0.71 -0.27 -0.55 8.60 8.51 3hlmB1 GLU 49 HA 0.02 0.04 0.47 -0.75 4.29 4.06 3hlmB1 GLU 49 HB2 0.01 0.10 -0.01 -0.04 2.09 2.15 3hlmB1 GLU 49 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3hlmB1 GLU 49 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 3hlmB1 GLU 49 HG3 0.01 -0.09 -0.10 -0.04 2.34 2.12 3hlmB1 ALA 50 H -0.01 0.43 -0.08 -0.55 8.40 8.19 3hlmB1 ALA 50 HA -0.01 0.05 0.71 -0.75 4.34 4.33 3hlmB1 ALA 50 HB3 0.10 0.01 0.13 -0.04 1.41 1.61 3hlmB1 PHE 51 H -0.29 0.59 -0.04 -0.55 8.34 8.04 3hlmB1 PHE 51 HA -1.23 0.01 0.41 -0.75 4.62 3.07 3hlmB1 PHE 51 HB2 -0.68 -0.08 0.08 -0.04 3.15 2.43 3hlmB1 PHE 51 HB3 -0.29 0.22 0.23 -0.04 3.06 3.17 3hlmB1 PHE 51 HD2 -0.02 0.06 -0.16 -0.04 7.28 7.12 3hlmB1 PHE 51 HE2 0.02 -0.01 -0.30 -0.04 7.38 7.05 3hlmB1 PHE 51 HZ 0.01 0.04 -0.10 -0.04 7.32 7.23 3hlmB1 LYS 52 H 0.03 0.29 -0.15 -0.55 8.42 8.04 3hlmB1 LYS 52 HA -0.20 0.06 0.28 -0.75 4.32 3.70 3hlmB1 LYS 52 HB2 0.11 -0.00 0.11 -0.04 1.87 2.04 3hlmB1 LYS 52 HB3 0.00 0.02 0.05 -0.04 1.79 1.83 3hlmB1 LYS 52 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 3hlmB1 LYS 52 HG3 0.05 -0.05 0.02 -0.04 1.46 1.45 3hlmB1 LYS 52 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 3hlmB1 LYS 52 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 3hlmB1 LYS 52 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3hlmB1 LYS 52 HE3 -0.01 0.06 -0.06 -0.04 2.99 2.94 3hlmB1 ARG 53 H -0.08 0.25 -0.29 -0.55 8.46 7.79 3hlmB1 ARG 53 HA -0.05 0.00 0.62 -0.75 4.34 4.16 3hlmB1 ARG 53 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 3hlmB1 ARG 53 HB3 -0.03 0.11 0.11 -0.04 1.80 1.95 3hlmB1 ARG 53 HG2 -0.01 -0.04 -0.09 -0.04 1.67 1.50 3hlmB1 ARG 53 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.65 3hlmB1 ARG 53 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 3hlmB1 ARG 53 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3hlmB1 ASP 54 H -0.17 0.37 -0.25 -0.55 8.40 7.80 3hlmB1 ASP 54 HA 0.00 -0.14 0.39 -0.75 4.63 4.13 3hlmB1 ASP 54 HB2 0.09 -0.02 0.16 -0.04 2.71 2.90 3hlmB1 ASP 54 HB3 -0.15 0.14 0.13 -0.04 2.70 2.78 3hlmB1 THR 55 H -0.01 -0.13 0.27 -0.55 8.28 7.86 3hlmB1 THR 55 HA -0.06 0.24 0.66 -0.75 4.39 4.47 3hlmB1 THR 55 HB -0.03 0.15 0.08 -0.04 4.32 4.48 3hlmB1 THR 55 HG23 -0.01 -0.04 0.00 -0.04 1.22 1.13 3hlmB1 ASN 56 H -0.01 -0.06 0.15 -0.55 8.53 8.07 3hlmB1 ASN 56 HA -0.02 0.02 0.55 -0.75 4.76 4.55 3hlmB1 ASN 56 HB2 0.01 0.03 0.13 -0.04 2.88 3.01 3hlmB1 ASN 56 HB3 0.03 0.03 0.06 -0.04 2.79 2.86 3hlmB1 ASN 56 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 3hlmB1 ASN 56 HD22 0.01 0.05 -0.05 -0.04 7.74 7.71 3hlmB1 SER 57 H -0.04 0.10 0.13 -0.55 8.46 8.11 3hlmB1 SER 57 HA -0.04 0.36 1.06 -0.75 4.49 5.11 3hlmB1 SER 57 HB2 -0.03 0.03 0.17 -0.04 3.95 4.07 3hlmB1 SER 57 HB3 -0.03 0.04 0.05 -0.04 3.93 3.95 3hlmB1 LYS 58 H -0.04 0.06 -0.18 -0.55 8.42 7.70 3hlmB1 LYS 58 HA -0.16 0.19 0.77 -0.75 4.32 4.37 3hlmB1 LYS 58 HB2 -0.21 0.03 0.03 -0.04 1.87 1.68 3hlmB1 LYS 58 HB3 -0.82 0.01 0.14 -0.04 1.79 1.07 3hlmB1 LYS 58 HG2 -0.23 0.03 -0.01 -0.04 1.46 1.21 3hlmB1 LYS 58 HG3 -0.12 -0.12 -0.33 -0.04 1.46 0.85 3hlmB1 LYS 58 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 3hlmB1 LYS 58 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.55 3hlmB1 LYS 58 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 3hlmB1 LYS 58 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 3hlmB1 LYS 59 H 0.02 0.02 -0.25 -0.55 8.42 7.65 3hlmB1 LYS 59 HA 0.24 0.28 0.37 -0.75 4.32 4.46 3hlmB1 LYS 59 HB2 0.16 0.01 0.05 -0.04 1.87 2.05 3hlmB1 LYS 59 HB3 0.07 -0.08 0.04 -0.04 1.79 1.77 3hlmB1 LYS 59 HG2 -0.05 -0.08 -0.03 -0.04 1.46 1.26 3hlmB1 LYS 59 HG3 -0.06 -0.08 -0.14 -0.04 1.46 1.13 3hlmB1 LYS 59 HD2 -0.56 0.01 -0.05 -0.04 1.69 1.05 3hlmB1 LYS 59 HD3 -0.21 0.23 -0.13 -0.04 1.68 1.53 3hlmB1 LYS 59 HE2 -0.23 -0.08 -0.03 -0.04 2.99 2.60 3hlmB1 LYS 59 HE3 -0.84 -0.16 -0.11 -0.04 2.99 1.84 3hlmB1 MET 60 H 0.40 0.67 0.47 -0.55 8.47 9.45 3hlmB1 MET 60 HA 0.31 0.18 0.93 -0.75 4.52 5.18 3hlmB1 MET 60 HB2 0.20 -0.08 0.14 -0.04 2.15 2.37 3hlmB1 MET 60 HB3 0.14 -0.01 -0.01 -0.04 2.03 2.10 3hlmB1 MET 60 HG2 0.16 0.00 -0.02 -0.04 2.63 2.74 3hlmB1 MET 60 HG3 0.26 0.21 -0.35 -0.04 2.56 2.65 3hlmB1 MET 60 HE3 0.06 0.00 -0.08 -0.04 2.10 2.04 3hlmB1 ASN 61 H -0.02 0.29 0.11 -0.55 8.53 8.36 3hlmB1 ASN 61 HA -0.10 0.11 0.88 -0.75 4.76 4.89 3hlmB1 ASN 61 HB2 -2.16 0.10 0.01 -0.04 2.88 0.79 3hlmB1 ASN 61 HB3 -0.53 0.06 0.24 -0.04 2.79 2.52 3hlmB1 ASN 61 HD21 -0.27 -0.07 -0.04 -0.04 7.03 6.62 3hlmB1 ASN 61 HD22 -0.48 0.10 0.03 -0.04 7.74 7.35 3hlmB1 LEU 62 H 0.08 0.84 0.19 -0.55 8.37 8.94 3hlmB1 LEU 62 HA 0.02 0.22 0.87 -0.75 4.35 4.71 3hlmB1 LEU 62 HB2 0.07 0.16 0.12 -0.04 1.64 1.94 3hlmB1 LEU 62 HB3 0.06 -0.18 0.22 -0.04 1.64 1.70 3hlmB1 LEU 62 HG 0.07 0.02 -0.18 -0.04 1.64 1.50 3hlmB1 LEU 62 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 3hlmB1 LEU 62 HD23 0.03 0.03 -0.33 -0.04 0.89 0.58 3hlmB1 GLY 63 H -0.01 0.11 -0.51 -0.55 8.43 7.48 3hlmB1 GLY 63 HA2 0.11 0.15 0.67 -0.51 4.01 4.42 3hlmB1 GLY 63 HA3 0.06 -0.03 0.17 -0.51 4.01 3.70 3hlmB1 VAL 64 H 0.02 0.25 -0.23 -0.55 8.24 7.72 3hlmB1 VAL 64 HA 0.00 0.03 0.57 -0.75 4.13 3.98 3hlmB1 VAL 64 HB -0.11 0.04 0.05 -0.04 2.12 2.06 3hlmB1 VAL 64 HG13 -0.05 0.04 -0.02 -0.04 0.97 0.90 3hlmB1 VAL 64 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 3hlmB1 GLY 65 H 0.06 0.13 0.12 -0.55 8.43 8.19 3hlmB1 GLY 65 HA2 0.36 0.11 0.19 -0.51 4.01 4.17 3hlmB1 GLY 65 HA3 0.19 -0.04 0.30 -0.51 4.01 3.95 3hlmB1 ALA 66 H -0.01 0.17 -0.44 -0.55 8.40 7.57 3hlmB1 ALA 66 HA 0.03 0.14 0.91 -0.75 4.34 4.66 3hlmB1 ALA 66 HB3 -0.56 -0.00 -0.03 -0.04 1.41 0.77 3hlmB1 TYR 67 H 0.41 0.04 0.08 -0.55 8.29 8.27 3hlmB1 TYR 67 HA 0.18 0.07 0.54 -0.75 4.56 4.59 3hlmB1 TYR 67 HB2 0.50 -0.04 0.11 -0.04 3.06 3.59 3hlmB1 TYR 67 HB3 0.38 -0.05 0.07 -0.04 2.98 3.34 3hlmB1 TYR 67 HD2 0.32 -0.07 -0.11 -0.04 7.15 7.24 3hlmB1 TYR 67 HE2 -0.17 -0.01 -0.06 -0.04 6.85 6.56 3hlmB1 ARG 68 H -0.66 0.31 0.25 -0.55 8.46 7.81 3hlmB1 ARG 68 HA -0.14 0.16 0.47 -0.75 4.34 4.08 3hlmB1 ARG 68 HB2 -0.19 0.21 -0.05 -0.04 1.90 1.83 3hlmB1 ARG 68 HB3 -0.14 -0.10 -0.14 -0.04 1.80 1.38 3hlmB1 ARG 68 HG2 -0.09 0.04 -0.45 -0.04 1.67 1.12 3hlmB1 ARG 68 HG3 -0.09 0.00 -0.17 -0.04 1.67 1.38 3hlmB1 ARG 68 HD2 -0.04 0.21 -0.57 -0.04 3.22 2.78 3hlmB1 ARG 68 HD3 -0.03 0.00 -0.43 -0.04 3.22 2.72 3hlmB1 ASP 69 H -0.13 0.36 0.15 -0.55 8.40 8.23 3hlmB1 ASP 69 HA -0.30 0.24 0.73 -0.75 4.63 4.55 3hlmB1 ASP 69 HB2 -0.11 -0.09 0.21 -0.04 2.71 2.68 3hlmB1 ASP 69 HB3 -0.07 0.11 0.04 -0.04 2.70 2.73 3hlmB1 ASP 70 H -0.08 0.16 0.19 -0.55 8.40 8.12 3hlmB1 ASP 70 HA -0.06 0.16 0.37 -0.75 4.63 4.35 3hlmB1 ASP 70 HB2 -0.04 0.03 0.21 -0.04 2.71 2.87 3hlmB1 ASP 70 HB3 -0.03 0.03 0.11 -0.04 2.70 2.78 3hlmB1 ASN 71 H -0.03 0.00 -0.33 -0.55 8.53 7.62 3hlmB1 ASN 71 HA -0.01 0.24 0.87 -0.75 4.76 5.11 3hlmB1 ASN 71 HB2 0.00 -0.04 0.00 -0.04 2.88 2.80 3hlmB1 ASN 71 HB3 0.01 0.07 0.16 -0.04 2.79 2.98 3hlmB1 ASN 71 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 3hlmB1 ASN 71 HD22 -0.00 0.09 -0.01 -0.04 7.74 7.78 3hlmB1 GLY 72 H -0.05 0.58 -0.41 -0.55 8.43 7.99 3hlmB1 GLY 72 HA2 -0.06 0.12 0.21 -0.51 4.01 3.77 3hlmB1 GLY 72 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 3hlmB1 LYS 73 H -0.03 -0.08 -0.05 -0.55 8.42 7.70 3hlmB1 LYS 73 HA 0.01 0.28 0.84 -0.75 4.32 4.70 3hlmB1 LYS 73 HB2 0.03 -0.16 -0.04 -0.04 1.87 1.66 3hlmB1 LYS 73 HB3 0.05 0.10 -0.03 -0.04 1.79 1.88 3hlmB1 LYS 73 HG2 0.02 0.14 -0.28 -0.04 1.46 1.29 3hlmB1 LYS 73 HG3 0.02 -0.05 -0.14 -0.04 1.46 1.25 3hlmB1 LYS 73 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 3hlmB1 LYS 73 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3hlmB1 LYS 73 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3hlmB1 LYS 73 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 3hlmB1 PRO 74 HA 0.10 0.16 0.36 -0.51 4.44 4.56 3hlmB1 PRO 74 HB2 0.08 -0.02 -0.02 -0.04 2.28 2.27 3hlmB1 PRO 74 HB3 0.07 -0.00 0.09 -0.04 2.02 2.13 3hlmB1 PRO 74 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 3hlmB1 PRO 74 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 3hlmB1 PRO 74 HD2 0.04 0.10 0.22 -0.04 3.68 3.99 3hlmB1 PRO 74 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 3hlmB1 TYR 75 H 0.29 0.17 0.04 -0.55 8.29 8.24 3hlmB1 TYR 75 HA 0.12 0.17 0.77 -0.75 4.56 4.87 3hlmB1 TYR 75 HB2 0.23 0.08 -0.22 -0.04 3.06 3.12 3hlmB1 TYR 75 HB3 0.38 -0.04 0.02 -0.04 2.98 3.30 3hlmB1 TYR 75 HD2 0.14 0.01 -0.04 -0.04 7.15 7.21 3hlmB1 TYR 75 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 3hlmB1 VAL 76 H 0.03 0.15 0.01 -0.55 8.24 7.88 3hlmB1 VAL 76 HA -0.07 0.15 0.80 -0.75 4.13 4.26 3hlmB1 VAL 76 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 3hlmB1 VAL 76 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.83 3hlmB1 VAL 76 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3hlmB1 LEU 77 H -0.17 0.17 0.13 -0.55 8.37 7.95 3hlmB1 LEU 77 HA -0.62 0.22 0.40 -0.75 4.35 3.59 3hlmB1 LEU 77 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 3hlmB1 LEU 77 HB3 0.03 -0.13 -0.00 -0.04 1.64 1.49 3hlmB1 LEU 77 HG -0.07 0.05 -0.05 -0.04 1.64 1.53 3hlmB1 LEU 77 HD13 -0.12 0.04 -0.19 -0.04 0.93 0.62 3hlmB1 LEU 77 HD23 0.29 0.01 -0.01 -0.04 0.89 1.14 3hlmB1 PRO 78 HA -0.01 0.08 0.38 -0.51 4.44 4.38 3hlmB1 PRO 78 HB2 0.05 0.01 0.08 -0.04 2.28 2.38 3hlmB1 PRO 78 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 3hlmB1 PRO 78 HG2 0.10 0.07 0.09 -0.04 2.03 2.25 3hlmB1 PRO 78 HG3 0.06 0.10 0.07 -0.04 2.03 2.22 3hlmB1 PRO 78 HD2 0.07 0.07 0.21 -0.04 3.68 4.00 3hlmB1 PRO 78 HD3 -0.09 0.25 0.24 -0.04 3.65 4.01 3hlmB1 SER 79 H 0.06 0.17 -0.20 -0.55 8.46 7.94 3hlmB1 SER 79 HA 0.04 0.09 0.44 -0.75 4.49 4.30 3hlmB1 SER 79 HB2 0.09 0.05 0.01 -0.04 3.95 4.06 3hlmB1 SER 79 HB3 0.12 0.04 0.07 -0.04 3.93 4.11 3hlmB1 VAL 80 H -0.01 0.23 -0.36 -0.55 8.24 7.55 3hlmB1 VAL 80 HA -0.07 0.09 0.64 -0.75 4.13 4.04 3hlmB1 VAL 80 HB -0.05 0.09 0.17 -0.04 2.12 2.29 3hlmB1 VAL 80 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.80 3hlmB1 VAL 80 HG23 -0.07 0.04 0.04 -0.04 0.95 0.92 3hlmB1 ARG 81 H -0.03 0.39 -0.04 -0.55 8.46 8.22 3hlmB1 ARG 81 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3hlmB1 ARG 81 HB2 -0.01 0.12 0.13 -0.04 1.90 2.10 3hlmB1 ARG 81 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 3hlmB1 ARG 81 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 3hlmB1 ARG 81 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.61 3hlmB1 ARG 81 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3hlmB1 ARG 81 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3hlmB1 LYS 82 H -0.01 0.71 -0.17 -0.55 8.42 8.40 3hlmB1 LYS 82 HA -0.00 0.03 0.23 -0.75 4.32 3.83 3hlmB1 LYS 82 HB2 0.01 0.06 0.07 -0.04 1.87 1.98 3hlmB1 LYS 82 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 3hlmB1 LYS 82 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 3hlmB1 LYS 82 HG3 0.00 -0.01 0.05 -0.04 1.46 1.47 3hlmB1 LYS 82 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 3hlmB1 LYS 82 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3hlmB1 LYS 82 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3hlmB1 LYS 82 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3hlmB1 ALA 83 H -0.03 0.35 -0.39 -0.55 8.40 7.78 3hlmB1 ALA 83 HA -0.03 0.01 0.32 -0.75 4.34 3.88 3hlmB1 ALA 83 HB3 -0.06 0.02 0.14 -0.04 1.41 1.46 3hlmB1 GLU 84 H -0.04 0.67 -0.03 -0.55 8.60 8.65 3hlmB1 GLU 84 HA -0.04 -0.01 0.38 -0.75 4.29 3.86 3hlmB1 GLU 84 HB2 -0.03 0.16 0.19 -0.04 2.09 2.36 3hlmB1 GLU 84 HB3 -0.03 0.01 0.00 -0.04 1.99 1.94 3hlmB1 GLU 84 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.29 3hlmB1 GLU 84 HG3 -0.05 -0.04 0.03 -0.04 2.34 2.24 3hlmB1 ALA 85 H -0.02 0.42 -0.54 -0.55 8.40 7.72 3hlmB1 ALA 85 HA -0.01 -0.01 0.30 -0.75 4.34 3.87 3hlmB1 ALA 85 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 3hlmB1 GLN 86 H -0.02 0.45 0.04 -0.55 8.47 8.40 3hlmB1 GLN 86 HA -0.01 0.00 0.37 -0.75 4.36 3.96 3hlmB1 GLN 86 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 3hlmB1 GLN 86 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 3hlmB1 GLN 86 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 3hlmB1 GLN 86 HG3 -0.01 0.30 0.19 -0.04 2.39 2.82 3hlmB1 GLN 86 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 3hlmB1 GLN 86 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 3hlmB1 ILE 87 H -0.03 0.52 -0.39 -0.55 8.25 7.81 3hlmB1 ILE 87 HA -0.03 -0.00 0.33 -0.75 4.18 3.73 3hlmB1 ILE 87 HB -0.04 0.19 0.13 -0.04 1.89 2.13 3hlmB1 ILE 87 HG12 -0.04 -0.06 -0.06 -0.04 1.49 1.29 3hlmB1 ILE 87 HG13 -0.04 0.06 -0.02 -0.04 1.21 1.17 3hlmB1 ILE 87 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.69 3hlmB1 ILE 87 HD13 -0.06 -0.01 -0.29 -0.04 0.88 0.47 3hlmB1 ALA 88 H -0.02 0.55 0.03 -0.55 8.40 8.42 3hlmB1 ALA 88 HA -0.02 -0.00 0.47 -0.75 4.34 4.03 3hlmB1 ALA 88 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 3hlmB1 ALA 89 H -0.01 0.58 -0.13 -0.55 8.40 8.29 3hlmB1 ALA 89 HA -0.01 -0.01 0.42 -0.75 4.34 3.99 3hlmB1 ALA 89 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3hlmB1 LYS 90 H -0.02 0.38 -0.25 -0.55 8.42 7.98 3hlmB1 LYS 90 HA -0.01 0.00 0.38 -0.75 4.32 3.93 3hlmB1 LYS 90 HB2 -0.02 0.13 0.19 -0.04 1.87 2.13 3hlmB1 LYS 90 HB3 -0.02 -0.09 0.05 -0.04 1.79 1.69 3hlmB1 LYS 90 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.38 3hlmB1 LYS 90 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 3hlmB1 LYS 90 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 3hlmB1 LYS 90 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 3hlmB1 LYS 90 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3hlmB1 LYS 90 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3hlmB1 ASN 91 H -0.02 0.37 -0.52 -0.55 8.53 7.81 3hlmB1 ASN 91 HA -0.02 0.02 0.32 -0.75 4.76 4.33 3hlmB1 ASN 91 HB2 -0.01 0.06 -0.05 -0.04 2.88 2.84 3hlmB1 ASN 91 HB3 -0.01 0.11 -0.07 -0.04 2.79 2.77 3hlmB1 ASN 91 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.89 3hlmB1 ASN 91 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 3hlmB1 LEU 92 H -0.02 0.09 -0.09 -0.55 8.37 7.80 3hlmB1 LEU 92 HA -0.02 0.09 0.41 -0.75 4.35 4.07 3hlmB1 LEU 92 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 3hlmB1 LEU 92 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 3hlmB1 LEU 92 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 3hlmB1 LEU 92 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3hlmB1 LEU 92 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 3hlmB1 ASP 93 H -0.02 0.05 0.15 -0.55 8.40 8.03 3hlmB1 ASP 93 HA -0.03 0.16 0.53 -0.75 4.63 4.54 3hlmB1 ASP 93 HB2 -0.03 -0.09 0.17 -0.04 2.71 2.72 3hlmB1 ASP 93 HB3 -0.02 0.07 0.15 -0.04 2.70 2.86 3hlmB1 LYS 94 H -0.05 0.13 0.07 -0.55 8.42 8.02 3hlmB1 LYS 94 HA -0.04 0.22 0.84 -0.75 4.32 4.58 3hlmB1 LYS 94 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.85 3hlmB1 LYS 94 HB3 -0.06 -0.01 0.18 -0.04 1.79 1.86 3hlmB1 LYS 94 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.33 3hlmB1 LYS 94 HG3 -0.04 0.03 -0.27 -0.04 1.46 1.14 3hlmB1 LYS 94 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 3hlmB1 LYS 94 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 3hlmB1 LYS 94 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.93 3hlmB1 LYS 94 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 3hlmB1 GLU 95 H -0.04 0.03 -0.20 -0.55 8.60 7.84 3hlmB1 GLU 95 HA -0.16 0.09 0.47 -0.75 4.29 3.94 3hlmB1 GLU 95 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 3hlmB1 GLU 95 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 3hlmB1 GLU 95 HG2 -0.05 -0.17 0.03 -0.04 2.34 2.11 3hlmB1 GLU 95 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 3hlmB1 TYR 96 H -0.09 0.05 0.12 -0.55 8.29 7.82 3hlmB1 TYR 96 HA 0.00 0.03 0.33 -0.75 4.56 4.17 3hlmB1 TYR 96 HB2 0.00 -0.08 0.08 -0.04 3.06 3.01 3hlmB1 TYR 96 HB3 0.01 0.24 -0.03 -0.04 2.98 3.17 3hlmB1 TYR 96 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 3hlmB1 TYR 96 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 3hlmB1 LEU 97 H 0.14 0.12 0.12 -0.55 8.37 8.21 3hlmB1 LEU 97 HA 0.06 0.07 0.67 -0.75 4.35 4.39 3hlmB1 LEU 97 HB2 0.07 0.15 0.11 -0.04 1.64 1.93 3hlmB1 LEU 97 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 3hlmB1 LEU 97 HG 0.02 0.02 -0.02 -0.04 1.64 1.63 3hlmB1 LEU 97 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 3hlmB1 LEU 97 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 3hlmB1 PRO 98 HA 0.01 0.15 0.62 -0.51 4.44 4.71 3hlmB1 PRO 98 HB2 0.02 -0.07 0.06 -0.04 2.28 2.26 3hlmB1 PRO 98 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 3hlmB1 PRO 98 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 3hlmB1 PRO 98 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3hlmB1 PRO 98 HD2 0.04 0.14 0.11 -0.04 3.68 3.92 3hlmB1 PRO 98 HD3 0.04 0.15 0.12 -0.04 3.65 3.92 3hlmB1 ILE 99 H -0.01 0.12 0.18 -0.55 8.25 7.99 3hlmB1 ILE 99 HA -0.00 0.29 0.53 -0.75 4.18 4.24 3hlmB1 ILE 99 HB -0.01 -0.13 0.17 -0.04 1.89 1.88 3hlmB1 ILE 99 HG12 -0.07 0.30 0.18 -0.04 1.49 1.86 3hlmB1 ILE 99 HG13 -0.04 -0.12 0.19 -0.04 1.21 1.20 3hlmB1 ILE 99 HG23 -0.05 0.06 -0.00 -0.04 0.93 0.90 3hlmB1 ILE 99 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.85 3hlmB1 GLY 100 H 0.02 0.02 -0.12 -0.55 8.43 7.81 3hlmB1 GLY 100 HA2 0.06 0.08 0.46 -0.51 4.01 4.10 3hlmB1 GLY 100 HA3 0.04 -0.01 0.27 -0.51 4.01 3.80 3hlmB1 GLY 101 H 0.06 0.36 -0.47 -0.55 8.43 7.83 3hlmB1 GLY 101 HA2 0.06 0.15 0.26 -0.51 4.01 3.97 3hlmB1 GLY 101 HA3 0.10 0.02 0.67 -0.51 4.01 4.29 3hlmB1 LEU 102 H 0.09 0.14 0.13 -0.55 8.37 8.18 3hlmB1 LEU 102 HA 0.05 0.14 0.49 -0.75 4.35 4.27 3hlmB1 LEU 102 HB2 0.00 0.12 0.06 -0.04 1.64 1.78 3hlmB1 LEU 102 HB3 0.06 -0.05 0.14 -0.04 1.64 1.75 3hlmB1 LEU 102 HG 0.05 -0.22 -0.14 -0.04 1.64 1.29 3hlmB1 LEU 102 HD13 0.00 0.05 -0.01 -0.04 0.93 0.93 3hlmB1 LEU 102 HD23 0.00 0.01 -0.14 -0.04 0.89 0.73 3hlmB1 ALA 103 H 0.04 0.25 0.22 -0.55 8.40 8.36 3hlmB1 ALA 103 HA 0.04 0.12 0.16 -0.75 4.34 3.91 3hlmB1 ALA 103 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 3hlmB1 GLU 104 H 0.04 0.11 -0.13 -0.55 8.60 8.07 3hlmB1 GLU 104 HA 0.01 0.11 0.32 -0.75 4.29 3.97 3hlmB1 GLU 104 HB2 0.01 0.06 -0.08 -0.04 2.09 2.05 3hlmB1 GLU 104 HB3 0.01 0.07 0.05 -0.04 1.99 2.07 3hlmB1 GLU 104 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3hlmB1 GLU 104 HG3 0.03 -0.10 -0.01 -0.04 2.34 2.22 3hlmB1 PHE 105 H 0.15 0.17 -0.35 -0.55 8.34 7.75 3hlmB1 PHE 105 HA -0.09 0.08 0.51 -0.75 4.62 4.36 3hlmB1 PHE 105 HB2 -0.11 0.06 0.06 -0.04 3.15 3.12 3hlmB1 PHE 105 HB3 -0.06 0.09 0.12 -0.04 3.06 3.17 3hlmB1 PHE 105 HD2 -0.16 0.01 -0.09 -0.04 7.28 7.00 3hlmB1 PHE 105 HE2 -0.46 0.06 -0.10 -0.04 7.38 6.83 3hlmB1 PHE 105 HZ -0.04 -0.06 -0.35 -0.04 7.32 6.82 3hlmB1 CYS 106 H 0.06 0.56 -0.12 -0.55 8.50 8.45 3hlmB1 CYS 106 HA -0.33 -0.01 0.28 -0.75 4.58 3.77 3hlmB1 CYS 106 HB2 0.02 0.07 0.03 -0.04 2.97 3.05 3hlmB1 CYS 106 HB3 0.02 0.05 -0.14 -0.04 2.97 2.86 3hlmB1 LYS 107 H -0.03 0.62 -0.10 -0.55 8.42 8.36 3hlmB1 LYS 107 HA 0.07 0.03 0.36 -0.75 4.32 4.02 3hlmB1 LYS 107 HB2 0.03 0.05 0.08 -0.04 1.87 1.99 3hlmB1 LYS 107 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 3hlmB1 LYS 107 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 3hlmB1 LYS 107 HG3 0.08 0.01 -0.01 -0.04 1.46 1.50 3hlmB1 LYS 107 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 3hlmB1 LYS 107 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 3hlmB1 LYS 107 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3hlmB1 LYS 107 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3hlmB1 ALA 108 H -0.09 0.47 -0.26 -0.55 8.40 7.97 3hlmB1 ALA 108 HA -0.06 0.01 0.28 -0.75 4.34 3.81 3hlmB1 ALA 108 HB3 -0.07 0.01 -0.00 -0.04 1.41 1.30 3hlmB1 SER 109 H -0.38 0.72 -0.27 -0.55 8.46 7.98 3hlmB1 SER 109 HA -0.08 -0.03 0.36 -0.75 4.49 3.99 3hlmB1 SER 109 HB2 -1.08 0.15 -0.01 -0.04 3.95 2.98 3hlmB1 SER 109 HB3 -0.37 0.09 0.01 -0.04 3.93 3.62 3hlmB1 ALA 110 H -0.15 0.65 -0.18 -0.55 8.40 8.18 3hlmB1 ALA 110 HA -0.21 -0.02 0.23 -0.75 4.34 3.58 3hlmB1 ALA 110 HB3 -0.37 0.02 -0.04 -0.04 1.41 0.98 3hlmB1 GLU 111 H -0.13 0.49 -0.31 -0.55 8.60 8.10 3hlmB1 GLU 111 HA -0.13 -0.01 0.02 -0.75 4.29 3.41 3hlmB1 GLU 111 HB2 -0.06 0.14 0.07 -0.04 2.09 2.20 3hlmB1 GLU 111 HB3 -0.04 -0.08 -0.09 -0.04 1.99 1.73 3hlmB1 GLU 111 HG2 -0.06 -0.13 -0.05 -0.04 2.34 2.05 3hlmB1 GLU 111 HG3 -0.10 0.00 -0.08 -0.04 2.34 2.12 3hlmB1 LEU 112 H -0.04 0.62 -0.22 -0.55 8.37 8.19 3hlmB1 LEU 112 HA 0.04 -0.04 0.36 -0.75 4.35 3.95 3hlmB1 LEU 112 HB2 0.10 0.04 0.07 -0.04 1.64 1.81 3hlmB1 LEU 112 HB3 0.03 0.12 0.12 -0.04 1.64 1.86 3hlmB1 LEU 112 HG 0.06 -0.01 -0.21 -0.04 1.64 1.44 3hlmB1 LEU 112 HD13 0.29 -0.02 -0.04 -0.04 0.93 1.12 3hlmB1 LEU 112 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 3hlmB1 ALA 113 H -0.09 0.48 -0.19 -0.55 8.40 8.05 3hlmB1 ALA 113 HA -0.11 -0.07 0.15 -0.75 4.34 3.56 3hlmB1 ALA 113 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.22 3hlmB1 LEU 114 H -0.17 0.55 -0.12 -0.55 8.37 8.09 3hlmB1 LEU 114 HA -0.18 0.11 0.60 -0.75 4.35 4.13 3hlmB1 LEU 114 HB2 -0.22 0.04 -0.09 -0.04 1.64 1.33 3hlmB1 LEU 114 HB3 -0.19 -0.10 0.05 -0.04 1.64 1.36 3hlmB1 LEU 114 HG -0.26 0.09 -0.07 -0.04 1.64 1.36 3hlmB1 LEU 114 HD13 -0.30 -0.03 -0.14 -0.04 0.93 0.42 3hlmB1 LEU 114 HD23 -0.22 0.00 -0.30 -0.04 0.89 0.32 3hlmB1 GLY 115 H -0.10 0.45 -0.32 -0.55 8.43 7.91 3hlmB1 GLY 115 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 3hlmB1 GLY 115 HA3 -0.06 0.07 0.62 -0.51 4.01 4.13 3hlmB1 GLU 116 H -0.04 0.09 0.10 -0.55 8.60 8.21 3hlmB1 GLU 116 HA -0.07 0.04 0.53 -0.75 4.29 4.04 3hlmB1 GLU 116 HB2 -0.03 0.00 0.09 -0.04 2.09 2.11 3hlmB1 GLU 116 HB3 -0.03 0.01 0.11 -0.04 1.99 2.04 3hlmB1 GLU 116 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 3hlmB1 GLU 116 HG3 -0.02 0.06 -0.53 -0.04 2.34 1.81 3hlmB1 ASN 117 H -0.04 0.13 0.08 -0.55 8.53 8.15 3hlmB1 ASN 117 HA -0.03 0.00 0.27 -0.75 4.76 4.25 3hlmB1 ASN 117 HB2 -0.03 0.61 0.16 -0.04 2.88 3.59 3hlmB1 ASN 117 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.80 3hlmB1 ASN 117 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.89 3hlmB1 ASN 117 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.64 3hlmB1 ASN 118 H -0.07 0.31 -0.58 -0.55 8.53 7.64 3hlmB1 ASN 118 HA -0.07 0.10 0.55 -0.75 4.76 4.58 3hlmB1 ASN 118 HB2 -0.11 0.53 0.00 -0.04 2.88 3.25 3hlmB1 ASN 118 HB3 -0.13 -0.25 0.00 -0.04 2.79 2.37 3hlmB1 ASN 118 HD21 -0.14 -0.02 0.07 -0.04 7.03 6.89 3hlmB1 ASN 118 HD22 -0.14 0.48 0.15 -0.04 7.74 8.20 3hlmB1 GLU 119 H -0.05 0.23 0.17 -0.55 8.60 8.40 3hlmB1 GLU 119 HA -0.02 0.07 0.48 -0.75 4.29 4.06 3hlmB1 GLU 119 HB2 -0.03 0.06 0.13 -0.04 2.09 2.22 3hlmB1 GLU 119 HB3 -0.05 0.02 0.14 -0.04 1.99 2.07 3hlmB1 GLU 119 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.27 3hlmB1 GLU 119 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 3hlmB1 VAL 120 H -0.07 0.12 -0.29 -0.55 8.24 7.46 3hlmB1 VAL 120 HA 0.00 0.12 0.34 -0.75 4.13 3.84 3hlmB1 VAL 120 HB -0.14 -0.03 -0.04 -0.04 2.12 1.87 3hlmB1 VAL 120 HG13 -0.05 0.04 -0.25 -0.04 0.97 0.66 3hlmB1 VAL 120 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 3hlmB1 LEU 121 H -0.09 0.23 -0.34 -0.55 8.37 7.62 3hlmB1 LEU 121 HA 0.05 0.07 0.15 -0.75 4.35 3.87 3hlmB1 LEU 121 HB2 -0.07 0.07 -0.05 -0.04 1.64 1.55 3hlmB1 LEU 121 HB3 -0.04 0.00 -0.08 -0.04 1.64 1.48 3hlmB1 LEU 121 HG -0.23 0.02 -0.11 -0.04 1.64 1.28 3hlmB1 LEU 121 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.56 3hlmB1 LEU 121 HD23 -0.75 -0.00 -0.26 -0.04 0.89 -0.16 3hlmB1 LYS 122 H -0.01 0.33 -0.34 -0.55 8.42 7.85 3hlmB1 LYS 122 HA 0.02 0.07 0.45 -0.75 4.32 4.10 3hlmB1 LYS 122 HB2 -0.01 0.06 0.07 -0.04 1.87 1.96 3hlmB1 LYS 122 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 3hlmB1 LYS 122 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.35 3hlmB1 LYS 122 HG3 -0.02 0.01 -0.13 -0.04 1.46 1.28 3hlmB1 LYS 122 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3hlmB1 LYS 122 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 3hlmB1 LYS 122 HE2 -0.02 0.06 -0.21 -0.04 2.99 2.78 3hlmB1 LYS 122 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3hlmB1 SER 123 H 0.03 0.40 -0.23 -0.55 8.46 8.11 3hlmB1 SER 123 HA 0.02 0.16 0.70 -0.75 4.49 4.61 3hlmB1 SER 123 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 3hlmB1 SER 123 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 3hlmB1 GLY 124 H 0.11 0.19 -0.47 -0.55 8.43 7.71 3hlmB1 GLY 124 HA2 0.11 0.05 0.24 -0.51 4.01 3.91 3hlmB1 GLY 124 HA3 -0.01 0.06 0.42 -0.51 4.01 3.97 3hlmB1 ARG 125 H 0.11 0.25 -0.23 -0.55 8.46 8.04 3hlmB1 ARG 125 HA -0.00 0.05 0.17 -0.75 4.34 3.81 3hlmB1 ARG 125 HB2 0.03 0.12 -0.23 -0.04 1.90 1.78 3hlmB1 ARG 125 HB3 0.03 -0.10 -0.15 -0.04 1.80 1.54 3hlmB1 ARG 125 HG2 0.05 0.00 0.06 -0.04 1.67 1.74 3hlmB1 ARG 125 HG3 0.06 -0.07 0.09 -0.04 1.67 1.71 3hlmB1 ARG 125 HD2 0.02 0.24 -0.07 -0.04 3.22 3.37 3hlmB1 ARG 125 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 3hlmB1 PHE 126 H -0.21 0.61 -0.13 -0.55 8.34 8.05 3hlmB1 PHE 126 HA -0.06 0.20 0.64 -0.75 4.62 4.64 3hlmB1 PHE 126 HB2 -0.09 0.04 -0.11 -0.04 3.15 2.94 3hlmB1 PHE 126 HB3 -0.07 0.03 -0.48 -0.04 3.06 2.50 3hlmB1 PHE 126 HD2 -0.07 0.00 -0.50 -0.04 7.28 6.67 3hlmB1 PHE 126 HE2 -0.06 0.02 -0.13 -0.04 7.38 7.17 3hlmB1 PHE 126 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 3hlmB1 VAL 127 H -0.00 0.58 0.25 -0.55 8.24 8.52 3hlmB1 VAL 127 HA -0.31 0.14 0.66 -0.75 4.13 3.87 3hlmB1 VAL 127 HB -0.15 0.10 0.03 -0.04 2.12 2.06 3hlmB1 VAL 127 HG13 -0.10 -0.01 -0.01 -0.04 0.97 0.80 3hlmB1 VAL 127 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.70 3hlmB1 THR 128 H -0.01 0.23 0.05 -0.55 8.28 8.01 3hlmB1 THR 128 HA 0.02 0.33 0.97 -0.75 4.39 4.95 3hlmB1 THR 128 HB 0.16 -0.04 -0.04 -0.04 4.32 4.36 3hlmB1 THR 128 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.89 3hlmB1 VAL 129 H 0.11 0.73 0.31 -0.55 8.24 8.84 3hlmB1 VAL 129 HA 0.09 0.23 1.03 -0.75 4.13 4.72 3hlmB1 VAL 129 HB 0.12 0.16 0.06 -0.04 2.12 2.42 3hlmB1 VAL 129 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 3hlmB1 VAL 129 HG23 0.21 0.01 -0.06 -0.04 0.95 1.06 3hlmB1 GLN 130 H 0.16 0.71 0.31 -0.55 8.47 9.09 3hlmB1 GLN 130 HA 0.35 0.12 0.74 -0.75 4.36 4.81 3hlmB1 GLN 130 HB2 0.36 -0.12 0.16 -0.04 2.15 2.50 3hlmB1 GLN 130 HB3 0.15 0.13 0.22 -0.04 2.02 2.48 3hlmB1 GLN 130 HG2 0.03 0.06 -0.28 -0.04 2.40 2.17 3hlmB1 GLN 130 HG3 -0.02 0.01 0.14 -0.04 2.39 2.49 3hlmB1 GLN 130 HE21 -0.18 0.11 0.02 -0.04 6.97 6.88 3hlmB1 GLN 130 HE22 -0.17 0.06 0.01 -0.04 7.69 7.55 3hlmB1 THR 131 H 0.16 0.52 0.18 -0.55 8.28 8.59 3hlmB1 THR 131 HA 0.12 0.30 0.77 -0.75 4.39 4.82 3hlmB1 THR 131 HB 0.09 -0.17 -0.29 -0.04 4.32 3.91 3hlmB1 THR 131 HG23 0.18 0.05 -0.41 -0.04 1.22 1.01 3hlmB1 ILE 132 H -0.09 0.18 -0.02 -0.55 8.25 7.78 3hlmB1 ILE 132 HA -0.13 0.28 0.45 -0.75 4.18 4.03 3hlmB1 ILE 132 HB -0.10 -0.13 0.22 -0.04 1.89 1.84 3hlmB1 ILE 132 HG12 -0.57 -0.08 0.05 -0.04 1.49 0.85 3hlmB1 ILE 132 HG13 -0.47 0.06 0.02 -0.04 1.21 0.78 3hlmB1 ILE 132 HG23 -0.12 0.02 -0.01 -0.04 0.93 0.78 3hlmB1 ILE 132 HD13 -0.73 0.05 -0.01 -0.04 0.88 0.15 3hlmB1 SER 133 H -0.02 0.42 -0.26 -0.55 8.46 8.05 3hlmB1 SER 133 HA 0.04 0.10 -0.56 -0.75 4.49 3.31 3hlmB1 SER 133 HB2 -0.01 0.06 -0.20 -0.04 3.95 3.76 3hlmB1 SER 133 HB3 0.01 -0.08 0.23 -0.04 3.93 4.05 3hlmB1 GLY 134 H -0.01 0.09 0.16 -0.55 8.43 8.13 3hlmB1 GLY 134 HA2 0.04 0.25 0.16 -0.51 4.01 3.95 3hlmB1 GLY 134 HA3 -0.05 0.03 0.17 -0.51 4.01 3.65 3hlmB1 THR 135 H 0.08 0.06 0.02 -0.55 8.28 7.89 3hlmB1 THR 135 HA 0.27 0.08 0.43 -0.75 4.39 4.42 3hlmB1 THR 135 HB 0.11 0.09 0.02 -0.04 4.32 4.50 3hlmB1 THR 135 HG23 0.11 0.03 -0.13 -0.04 1.22 1.19 3hlmB1 GLY 136 H 0.05 0.38 -0.49 -0.55 8.43 7.82 3hlmB1 GLY 136 HA2 0.04 0.11 0.27 -0.51 4.01 3.92 3hlmB1 GLY 136 HA3 0.02 -0.03 0.20 -0.51 4.01 3.68 3hlmB1 ALA 137 H 0.08 0.38 -0.43 -0.55 8.40 7.88 3hlmB1 ALA 137 HA 0.07 0.05 0.28 -0.75 4.34 3.99 3hlmB1 ALA 137 HB3 0.20 0.01 -0.08 -0.04 1.41 1.51 3hlmB1 LEU 138 H 0.13 0.44 -0.34 -0.55 8.37 8.06 3hlmB1 LEU 138 HA 0.31 0.01 0.24 -0.75 4.35 4.14 3hlmB1 LEU 138 HB2 0.16 0.15 0.14 -0.04 1.64 2.04 3hlmB1 LEU 138 HB3 0.06 -0.00 -0.07 -0.04 1.64 1.59 3hlmB1 LEU 138 HG 0.27 0.03 -0.02 -0.04 1.64 1.88 3hlmB1 LEU 138 HD13 0.46 -0.05 -0.13 -0.04 0.93 1.17 3hlmB1 LEU 138 HD23 0.53 -0.01 -0.08 -0.04 0.89 1.29 3hlmB1 ARG 139 H -0.00 0.45 -0.22 -0.55 8.46 8.14 3hlmB1 ARG 139 HA -0.19 0.08 0.32 -0.75 4.34 3.80 3hlmB1 ARG 139 HB2 -0.05 -0.04 0.06 -0.04 1.90 1.82 3hlmB1 ARG 139 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 3hlmB1 ARG 139 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 3hlmB1 ARG 139 HG3 -0.02 0.03 -0.23 -0.04 1.67 1.41 3hlmB1 ARG 139 HD2 -0.12 -0.04 0.08 -0.04 3.22 3.10 3hlmB1 ARG 139 HD3 -0.10 -0.03 0.05 -0.04 3.22 3.09 3hlmB1 VAL 140 H -0.05 0.62 -0.10 -0.55 8.24 8.16 3hlmB1 VAL 140 HA -0.04 0.09 0.30 -0.75 4.13 3.72 3hlmB1 VAL 140 HB -0.14 0.01 0.10 -0.04 2.12 2.04 3hlmB1 VAL 140 HG13 -0.14 -0.00 -0.19 -0.04 0.97 0.59 3hlmB1 VAL 140 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 3hlmB1 GLY 141 H -0.45 0.58 -0.22 -0.55 8.43 7.80 3hlmB1 GLY 141 HA2 -0.42 0.00 0.29 -0.51 4.01 3.37 3hlmB1 GLY 141 HA3 -0.37 0.02 0.21 -0.51 4.01 3.36 3hlmB1 ALA 142 H -0.12 0.59 -0.22 -0.55 8.40 8.10 3hlmB1 ALA 142 HA 0.09 -0.02 0.40 -0.75 4.34 4.06 3hlmB1 ALA 142 HB3 -0.50 0.02 0.04 -0.04 1.41 0.92 3hlmB1 SER 143 H -0.02 0.54 -0.29 -0.55 8.46 8.15 3hlmB1 SER 143 HA 0.01 0.13 0.25 -0.75 4.49 4.13 3hlmB1 SER 143 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 3hlmB1 SER 143 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 3hlmB1 PHE 144 H 0.22 0.35 -0.25 -0.55 8.34 8.11 3hlmB1 PHE 144 HA 0.24 0.05 0.30 -0.75 4.62 4.45 3hlmB1 PHE 144 HB2 0.12 0.02 0.05 -0.04 3.15 3.30 3hlmB1 PHE 144 HB3 0.21 0.09 0.09 -0.04 3.06 3.41 3hlmB1 PHE 144 HD2 0.27 0.04 -0.15 -0.04 7.28 7.40 3hlmB1 PHE 144 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.17 3hlmB1 PHE 144 HZ -0.17 -0.05 -0.05 -0.04 7.32 7.00 3hlmB1 LEU 145 H 0.25 0.58 -0.23 -0.55 8.37 8.42 3hlmB1 LEU 145 HA 0.16 -0.08 0.31 -0.75 4.35 3.99 3hlmB1 LEU 145 HB2 0.14 0.14 0.14 -0.04 1.64 2.02 3hlmB1 LEU 145 HB3 0.03 0.02 -0.02 -0.04 1.64 1.62 3hlmB1 LEU 145 HG 0.38 0.13 0.00 -0.04 1.64 2.11 3hlmB1 LEU 145 HD13 0.17 -0.03 -0.13 -0.04 0.93 0.90 3hlmB1 LEU 145 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.59 3hlmB1 GLN 146 H 0.05 0.62 -0.15 -0.55 8.47 8.45 3hlmB1 GLN 146 HA 0.03 0.03 0.14 -0.75 4.36 3.80 3hlmB1 GLN 146 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.07 3hlmB1 GLN 146 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 3hlmB1 GLN 146 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 3hlmB1 GLN 146 HG3 -0.01 0.26 0.21 -0.04 2.39 2.81 3hlmB1 GLN 146 HE21 -0.06 -0.10 0.01 -0.04 6.97 6.78 3hlmB1 GLN 146 HE22 -0.04 0.02 0.08 -0.04 7.69 7.71 3hlmB1 ARG 147 H -0.14 0.27 -0.65 -0.55 8.46 7.39 3hlmB1 ARG 147 HA -0.30 0.12 0.66 -0.75 4.34 4.07 3hlmB1 ARG 147 HB2 -0.28 -0.02 -0.01 -0.04 1.90 1.55 3hlmB1 ARG 147 HB3 -0.43 0.10 0.08 -0.04 1.80 1.51 3hlmB1 ARG 147 HG2 -2.43 -0.04 -0.26 -0.04 1.67 -1.10 3hlmB1 ARG 147 HG3 -0.70 -0.04 0.04 -0.04 1.67 0.93 3hlmB1 ARG 147 HD2 -0.19 0.01 -0.06 -0.04 3.22 2.93 3hlmB1 ARG 147 HD3 -0.34 -0.08 -0.04 -0.04 3.22 2.71 3hlmB1 PHE 148 H -0.21 0.52 0.10 -0.55 8.34 8.20 3hlmB1 PHE 148 HA -0.17 0.21 1.07 -0.75 4.62 4.98 3hlmB1 PHE 148 HB2 -0.79 0.05 0.02 -0.04 3.15 2.39 3hlmB1 PHE 148 HB3 -0.24 -0.11 0.11 -0.04 3.06 2.77 3hlmB1 PHE 148 HD2 -0.63 0.04 0.01 -0.04 7.28 6.67 3hlmB1 PHE 148 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 3hlmB1 PHE 148 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.21 3hlmB1 PHE 149 H 0.11 0.84 0.14 -0.55 8.34 8.88 3hlmB1 PHE 149 HA 0.07 0.00 0.77 -0.75 4.62 4.71 3hlmB1 PHE 149 HB2 0.01 -0.12 0.15 -0.04 3.15 3.15 3hlmB1 PHE 149 HB3 0.03 0.17 0.21 -0.04 3.06 3.43 3hlmB1 PHE 149 HD2 0.02 0.10 0.00 -0.04 7.28 7.37 3hlmB1 PHE 149 HE2 0.03 0.09 -0.09 -0.04 7.38 7.38 3hlmB1 PHE 149 HZ 0.14 0.04 -0.23 -0.04 7.32 7.22 3hlmB1 LYS 150 H -0.55 0.25 0.08 -0.55 8.42 7.64 3hlmB1 LYS 150 HA -0.21 0.16 0.09 -0.75 4.32 3.61 3hlmB1 LYS 150 HB2 -0.33 -0.03 0.05 -0.04 1.87 1.52 3hlmB1 LYS 150 HB3 -0.27 0.04 -0.01 -0.04 1.79 1.51 3hlmB1 LYS 150 HG2 -0.65 0.09 0.12 -0.04 1.46 0.99 3hlmB1 LYS 150 HG3 -1.39 -0.01 -0.01 -0.04 1.46 0.00 3hlmB1 LYS 150 HD2 -0.31 -0.02 -0.02 -0.04 1.69 1.30 3hlmB1 LYS 150 HD3 -0.23 0.00 0.02 -0.04 1.68 1.43 3hlmB1 LYS 150 HE2 -0.27 0.01 0.03 -0.04 2.99 2.72 3hlmB1 LYS 150 HE3 -0.52 0.00 -0.01 -0.04 2.99 2.42 3hlmB1 PHE 151 H -1.03 0.01 -0.28 -0.55 8.34 6.48 3hlmB1 PHE 151 HA -0.11 0.02 0.38 -0.75 4.62 4.15 3hlmB1 PHE 151 HB2 -0.48 0.17 0.02 -0.04 3.15 2.83 3hlmB1 PHE 151 HB3 -0.13 0.03 0.12 -0.04 3.06 3.04 3hlmB1 PHE 151 HD2 -1.03 0.03 0.00 -0.04 7.28 6.25 3hlmB1 PHE 151 HE2 -0.21 -0.01 0.03 -0.04 7.38 7.15 3hlmB1 PHE 151 HZ -0.10 -0.03 0.02 -0.04 7.32 7.17 3hlmB1 SER 152 H 0.20 0.40 -0.23 -0.55 8.46 8.28 3hlmB1 SER 152 HA 0.16 0.03 0.65 -0.75 4.49 4.57 3hlmB1 SER 152 HB2 0.31 0.32 -0.18 -0.04 3.95 4.36 3hlmB1 SER 152 HB3 0.58 0.01 0.02 -0.04 3.93 4.50 3hlmB1 ARG 153 H 0.11 0.11 0.15 -0.55 8.46 8.28 3hlmB1 ARG 153 HA 0.10 0.32 0.95 -0.75 4.34 4.95 3hlmB1 ARG 153 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 3hlmB1 ARG 153 HB3 0.03 -0.04 0.17 -0.04 1.80 1.91 3hlmB1 ARG 153 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 3hlmB1 ARG 153 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 3hlmB1 ARG 153 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 3hlmB1 ARG 153 HD3 0.02 0.10 0.10 -0.04 3.22 3.40 3hlmB1 ASP 154 H 0.13 0.06 -0.03 -0.55 8.40 8.02 3hlmB1 ASP 154 HA -0.07 0.12 0.30 -0.75 4.63 4.22 3hlmB1 ASP 154 HB2 0.20 0.02 0.13 -0.04 2.71 3.02 3hlmB1 ASP 154 HB3 -0.00 0.02 -0.10 -0.04 2.70 2.57 3hlmB1 VAL 155 H -0.21 0.61 0.32 -0.55 8.24 8.42 3hlmB1 VAL 155 HA -0.10 0.17 0.88 -0.75 4.13 4.33 3hlmB1 VAL 155 HB -0.41 0.07 0.13 -0.04 2.12 1.86 3hlmB1 VAL 155 HG13 -1.02 -0.04 -0.22 -0.04 0.97 -0.35 3hlmB1 VAL 155 HG23 -0.29 0.01 -0.18 -0.04 0.95 0.45 3hlmB1 PHE 156 H 0.21 0.79 0.23 -0.55 8.34 9.02 3hlmB1 PHE 156 HA 0.05 0.09 0.71 -0.75 4.62 4.72 3hlmB1 PHE 156 HB2 0.02 0.06 0.16 -0.04 3.15 3.35 3hlmB1 PHE 156 HB3 0.23 -0.02 -0.20 -0.04 3.06 3.02 3hlmB1 PHE 156 HD2 0.09 0.13 -0.28 -0.04 7.28 7.18 3hlmB1 PHE 156 HE2 0.05 0.03 -0.08 -0.04 7.38 7.34 3hlmB1 PHE 156 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 3hlmB1 LEU 157 H 0.04 0.74 0.29 -0.55 8.37 8.89 3hlmB1 LEU 157 HA 0.14 0.17 0.88 -0.75 4.35 4.78 3hlmB1 LEU 157 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 3hlmB1 LEU 157 HB3 0.08 -0.06 0.10 -0.04 1.64 1.71 3hlmB1 LEU 157 HG -0.12 0.15 -0.04 -0.04 1.64 1.60 3hlmB1 LEU 157 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.82 3hlmB1 LEU 157 HD23 -0.26 -0.01 -0.22 -0.04 0.89 0.36 3hlmB1 PRO 158 HA -1.19 0.22 0.51 -0.51 4.44 3.48 3hlmB1 PRO 158 HB2 -0.58 0.09 -0.14 -0.04 2.28 1.61 3hlmB1 PRO 158 HB3 -0.67 0.02 0.07 -0.04 2.02 1.39 3hlmB1 PRO 158 HG2 0.07 -0.04 0.01 -0.04 2.03 2.02 3hlmB1 PRO 158 HG3 0.05 -0.08 0.09 -0.04 2.03 2.04 3hlmB1 PRO 158 HD2 0.13 0.01 0.28 -0.04 3.68 4.07 3hlmB1 PRO 158 HD3 0.19 0.41 0.21 -0.04 3.65 4.42 3hlmB1 LYS 159 H -0.14 0.30 0.17 -0.55 8.42 8.20 3hlmB1 LYS 159 HA 0.01 0.11 0.83 -0.75 4.32 4.51 3hlmB1 LYS 159 HB2 0.05 -0.12 0.15 -0.04 1.87 1.91 3hlmB1 LYS 159 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 3hlmB1 LYS 159 HG2 0.02 0.05 -0.07 -0.04 1.46 1.43 3hlmB1 LYS 159 HG3 0.01 0.03 -0.20 -0.04 1.46 1.26 3hlmB1 LYS 159 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.63 3hlmB1 LYS 159 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 3hlmB1 LYS 159 HE2 0.08 -0.04 -0.39 -0.04 2.99 2.59 3hlmB1 LYS 159 HE3 0.07 -0.05 -0.16 -0.04 2.99 2.81 3hlmB1 PRO 160 HA 0.04 0.13 0.39 -0.51 4.44 4.49 3hlmB1 PRO 160 HB2 0.04 0.12 0.07 -0.04 2.28 2.46 3hlmB1 PRO 160 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 3hlmB1 PRO 160 HG2 -0.16 -0.03 -0.07 -0.04 2.03 1.73 3hlmB1 PRO 160 HG3 -0.03 0.05 0.01 -0.04 2.03 2.02 3hlmB1 PRO 160 HD2 0.02 -0.01 0.05 -0.04 3.68 3.71 3hlmB1 PRO 160 HD3 -0.01 0.12 0.53 -0.04 3.65 4.25 3hlmB1 SER 161 H 0.07 0.14 0.15 -0.55 8.46 8.28 3hlmB1 SER 161 HA 0.10 0.15 0.67 -0.75 4.49 4.66 3hlmB1 SER 161 HB2 0.18 0.21 0.01 -0.04 3.95 4.31 3hlmB1 SER 161 HB3 0.29 0.01 0.07 -0.04 3.93 4.26 3hlmB1 TRP 162 H 0.43 0.11 0.20 -0.55 7.97 8.16 3hlmB1 TRP 162 HA -0.12 0.04 0.48 -0.75 4.62 4.27 3hlmB1 TRP 162 HB2 -0.22 0.09 0.17 -0.04 3.23 3.23 3hlmB1 TRP 162 HB3 -0.86 -0.05 0.09 -0.04 3.23 2.37 3hlmB1 TRP 162 HD1 -0.14 0.05 0.04 -0.04 7.22 7.12 3hlmB1 TRP 162 HE1 -0.06 0.06 -0.00 -0.04 10.20 10.16 3hlmB1 TRP 162 HE3 -0.71 0.04 -0.11 -0.04 7.59 6.77 3hlmB1 TRP 162 HZ2 -0.02 0.05 -0.01 -0.04 7.44 7.41 3hlmB1 TRP 162 HZ3 -0.03 0.07 -0.12 -0.04 7.13 7.00 3hlmB1 TRP 162 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 3hlmB1 GLY 163 H -0.18 0.12 0.19 -0.55 8.43 8.01 3hlmB1 GLY 163 HA2 -0.12 0.14 0.26 -0.51 4.01 3.78 3hlmB1 GLY 163 HA3 -0.25 0.03 0.37 -0.51 4.01 3.66 3hlmB1 ASN 164 H -1.42 0.02 -0.21 -0.55 8.53 6.37 3hlmB1 ASN 164 HA -0.44 0.14 0.40 -0.75 4.76 4.11 3hlmB1 ASN 164 HB2 -1.61 -0.05 0.04 -0.04 2.88 1.22 3hlmB1 ASN 164 HB3 -2.07 0.00 -0.15 -0.04 2.79 0.53 3hlmB1 ASN 164 HD21 -0.15 0.06 -0.03 -0.04 7.03 6.87 3hlmB1 ASN 164 HD22 -0.36 -0.07 -0.04 -0.04 7.74 7.22 3hlmB1 HIS 165 H -0.23 0.36 -0.38 -0.55 8.41 7.62 3hlmB1 HIS 165 HA 0.17 0.02 0.45 -0.75 4.63 4.52 3hlmB1 HIS 165 HB2 0.15 0.17 0.07 -0.04 3.26 3.61 3hlmB1 HIS 165 HB3 0.22 0.06 -0.05 -0.04 3.20 3.38 3hlmB1 HIS 165 HD2 0.42 0.02 -0.06 -0.04 6.97 7.31 3hlmB1 HIS 165 HE1 -0.27 -0.03 0.04 -0.04 7.75 7.44 3hlmB1 THR 166 H 0.06 0.25 -0.20 -0.55 8.28 7.85 3hlmB1 THR 166 HA 0.10 0.06 0.32 -0.75 4.39 4.11 3hlmB1 THR 166 HB -0.02 0.13 0.16 -0.04 4.32 4.55 3hlmB1 THR 166 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 3hlmB1 PRO 167 HA -0.02 0.05 0.45 -0.51 4.44 4.42 3hlmB1 PRO 167 HB2 -0.07 0.04 -0.06 -0.04 2.28 2.15 3hlmB1 PRO 167 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 3hlmB1 PRO 167 HG2 -0.15 0.02 0.04 -0.04 2.03 1.90 3hlmB1 PRO 167 HG3 -0.11 0.02 0.04 -0.04 2.03 1.95 3hlmB1 PRO 167 HD2 -0.10 0.03 -0.10 -0.04 3.68 3.47 3hlmB1 PRO 167 HD3 -0.07 0.13 0.17 -0.04 3.65 3.84 3hlmB1 ILE 168 H -0.04 0.41 -0.47 -0.55 8.25 7.60 3hlmB1 ILE 168 HA -0.11 0.02 0.45 -0.75 4.18 3.79 3hlmB1 ILE 168 HB -0.10 0.16 0.14 -0.04 1.89 2.05 3hlmB1 ILE 168 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.31 3hlmB1 ILE 168 HG13 -0.13 0.07 0.03 -0.04 1.21 1.14 3hlmB1 ILE 168 HG23 -0.38 -0.03 -0.24 -0.04 0.93 0.24 3hlmB1 ILE 168 HD13 0.06 -0.06 -0.16 -0.04 0.88 0.68 3hlmB1 PHE 169 H 0.13 0.51 -0.04 -0.55 8.34 8.39 3hlmB1 PHE 169 HA -0.05 0.06 0.37 -0.75 4.62 4.25 3hlmB1 PHE 169 HB2 -0.05 0.11 0.09 -0.04 3.15 3.26 3hlmB1 PHE 169 HB3 -0.07 0.02 -0.09 -0.04 3.06 2.88 3hlmB1 PHE 169 HD2 -0.08 0.17 -0.01 -0.04 7.28 7.31 3hlmB1 PHE 169 HE2 -0.35 -0.05 -0.09 -0.04 7.38 6.85 3hlmB1 PHE 169 HZ -0.97 -0.05 -0.12 -0.04 7.32 6.13 3hlmB1 ARG 170 H 0.07 0.48 -0.03 -0.55 8.46 8.44 3hlmB1 ARG 170 HA 0.04 0.25 0.48 -0.75 4.34 4.35 3hlmB1 ARG 170 HB2 0.02 0.00 0.04 -0.04 1.90 1.92 3hlmB1 ARG 170 HB3 0.00 -0.06 0.11 -0.04 1.80 1.81 3hlmB1 ARG 170 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.51 3hlmB1 ARG 170 HG3 0.00 0.06 -0.04 -0.04 1.67 1.65 3hlmB1 ARG 170 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 3hlmB1 ARG 170 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3hlmB1 ASP 171 H -0.02 0.54 -0.12 -0.55 8.40 8.26 3hlmB1 ASP 171 HA -0.02 0.03 0.40 -0.75 4.63 4.29 3hlmB1 ASP 171 HB2 -0.04 0.07 0.14 -0.04 2.71 2.84 3hlmB1 ASP 171 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.65 3hlmB1 ALA 172 H -0.04 0.29 -0.41 -0.55 8.40 7.69 3hlmB1 ALA 172 HA -0.03 0.03 0.41 -0.75 4.34 3.99 3hlmB1 ALA 172 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 3hlmB1 GLY 173 H 0.01 0.28 -0.33 -0.55 8.43 7.85 3hlmB1 GLY 173 HA2 0.00 0.00 0.22 -0.51 4.01 3.73 3hlmB1 GLY 173 HA3 -0.00 0.13 0.75 -0.51 4.01 4.38 3hlmB1 MET 174 H 0.06 0.50 0.22 -0.55 8.47 8.70 3hlmB1 MET 174 HA 0.03 0.17 0.77 -0.75 4.52 4.74 3hlmB1 MET 174 HB2 0.17 -0.06 0.01 -0.04 2.15 2.23 3hlmB1 MET 174 HB3 0.03 0.09 0.08 -0.04 2.03 2.20 3hlmB1 MET 174 HG2 0.11 -0.00 -0.18 -0.04 2.63 2.53 3hlmB1 MET 174 HG3 0.17 -0.11 -0.07 -0.04 2.56 2.51 3hlmB1 MET 174 HE3 0.05 0.04 -0.21 -0.04 2.10 1.94 3hlmB1 GLN 175 H -0.01 0.74 0.27 -0.55 8.47 8.92 3hlmB1 GLN 175 HA -0.02 0.17 0.95 -0.75 4.36 4.70 3hlmB1 GLN 175 HB2 -0.04 -0.07 -0.12 -0.04 2.15 1.87 3hlmB1 GLN 175 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.95 3hlmB1 GLN 175 HG2 0.00 0.05 -0.15 -0.04 2.40 2.26 3hlmB1 GLN 175 HG3 -0.00 -0.04 -0.06 -0.04 2.39 2.24 3hlmB1 GLN 175 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 3hlmB1 GLN 175 HE22 0.00 0.09 -0.26 -0.04 7.69 7.48 3hlmB1 LEU 176 H -0.07 0.14 0.14 -0.55 8.37 8.04 3hlmB1 LEU 176 HA -0.20 0.35 1.23 -0.75 4.35 4.98 3hlmB1 LEU 176 HB2 -0.05 -0.06 0.11 -0.04 1.64 1.60 3hlmB1 LEU 176 HB3 -0.09 0.05 0.01 -0.04 1.64 1.57 3hlmB1 LEU 176 HG -0.01 -0.11 -0.03 -0.04 1.64 1.45 3hlmB1 LEU 176 HD13 -0.17 0.05 -0.11 -0.04 0.93 0.65 3hlmB1 LEU 176 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3hlmB1 GLN 177 H -0.42 0.79 0.37 -0.55 8.47 8.66 3hlmB1 GLN 177 HA -0.20 0.17 0.58 -0.75 4.36 4.15 3hlmB1 GLN 177 HB2 -1.75 0.00 -0.03 -0.04 2.15 0.34 3hlmB1 GLN 177 HB3 -0.34 -0.01 0.19 -0.04 2.02 1.82 3hlmB1 GLN 177 HG2 -0.71 -0.09 -0.36 -0.04 2.40 1.19 3hlmB1 GLN 177 HG3 -0.93 0.03 -0.10 -0.04 2.39 1.35 3hlmB1 GLN 177 HE21 -0.06 -0.01 -0.07 -0.04 6.97 6.78 3hlmB1 GLN 177 HE22 -0.12 -0.05 -0.16 -0.04 7.69 7.31 3hlmB1 GLY 178 H 0.00 0.19 0.18 -0.55 8.43 8.26 3hlmB1 GLY 178 HA2 0.09 0.52 0.88 -0.51 4.01 4.99 3hlmB1 GLY 178 HA3 0.05 -0.07 0.29 -0.51 4.01 3.77 3hlmB1 TYR 179 H -0.02 0.58 0.23 -0.55 8.29 8.53 3hlmB1 TYR 179 HA 0.15 0.11 0.47 -0.75 4.56 4.54 3hlmB1 TYR 179 HB2 0.12 -0.01 0.01 -0.04 3.06 3.14 3hlmB1 TYR 179 HB3 0.20 0.09 -0.14 -0.04 2.98 3.10 3hlmB1 TYR 179 HD2 0.24 0.08 -0.38 -0.04 7.15 7.04 3hlmB1 TYR 179 HE2 0.25 0.11 -0.20 -0.04 6.85 6.97 3hlmB1 ARG 180 H 0.21 0.16 0.05 -0.55 8.46 8.33 3hlmB1 ARG 180 HA 0.09 0.01 0.37 -0.75 4.34 4.06 3hlmB1 ARG 180 HB2 0.09 0.04 -0.06 -0.04 1.90 1.93 3hlmB1 ARG 180 HB3 0.05 -0.01 -0.08 -0.04 1.80 1.71 3hlmB1 ARG 180 HG2 0.06 0.03 0.04 -0.04 1.67 1.76 3hlmB1 ARG 180 HG3 0.07 0.03 0.00 -0.04 1.67 1.73 3hlmB1 ARG 180 HD2 0.00 -0.07 0.00 -0.04 3.22 3.12 3hlmB1 ARG 180 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 3hlmB1 TYR 181 H 0.15 0.19 0.27 -0.55 8.29 8.35 3hlmB1 TYR 181 HA 0.26 0.12 0.75 -0.75 4.56 4.94 3hlmB1 TYR 181 HB2 -0.24 0.04 -0.11 -0.04 3.06 2.71 3hlmB1 TYR 181 HB3 -0.11 0.09 0.07 -0.04 2.98 2.99 3hlmB1 TYR 181 HD2 -0.08 0.05 -0.13 -0.04 7.15 6.95 3hlmB1 TYR 181 HE2 -0.53 0.01 -0.08 -0.04 6.85 6.20 3hlmB1 TYR 182 H 0.31 0.56 0.31 -0.55 8.29 8.92 3hlmB1 TYR 182 HA -0.01 0.20 0.73 -0.75 4.56 4.73 3hlmB1 TYR 182 HB2 0.04 -0.01 0.16 -0.04 3.06 3.20 3hlmB1 TYR 182 HB3 0.08 0.08 0.18 -0.04 2.98 3.27 3hlmB1 TYR 182 HD2 0.08 -0.01 -0.14 -0.04 7.15 7.04 3hlmB1 TYR 182 HE2 0.17 0.10 -0.15 -0.04 6.85 6.94 3hlmB1 ASP 183 H -0.76 0.56 0.14 -0.55 8.40 7.80 3hlmB1 ASP 183 HA -0.18 0.22 0.88 -0.75 4.63 4.79 3hlmB1 ASP 183 HB2 -0.18 -0.01 -0.23 -0.04 2.71 2.25 3hlmB1 ASP 183 HB3 -0.26 -0.08 -0.08 -0.04 2.70 2.25 3hlmB1 PRO 184 HA -0.16 0.11 0.42 -0.51 4.44 4.30 3hlmB1 PRO 184 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.26 3hlmB1 PRO 184 HB3 0.12 0.09 0.07 -0.04 2.02 2.26 3hlmB1 PRO 184 HG2 0.05 0.07 0.04 -0.04 2.03 2.14 3hlmB1 PRO 184 HG3 0.19 0.07 0.01 -0.04 2.03 2.26 3hlmB1 PRO 184 HD2 -0.06 0.05 0.15 -0.04 3.68 3.77 3hlmB1 PRO 184 HD3 -0.02 0.28 0.06 -0.04 3.65 3.93 3hlmB1 LYS 185 H -0.12 0.06 -0.27 -0.55 8.42 7.53 3hlmB1 LYS 185 HA -0.09 0.15 0.45 -0.75 4.32 4.07 3hlmB1 LYS 185 HB2 -0.09 -0.07 0.06 -0.04 1.87 1.72 3hlmB1 LYS 185 HB3 -0.08 0.05 0.02 -0.04 1.79 1.74 3hlmB1 LYS 185 HG2 -0.06 0.06 0.02 -0.04 1.46 1.45 3hlmB1 LYS 185 HG3 -0.06 -0.05 -0.01 -0.04 1.46 1.31 3hlmB1 LYS 185 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 3hlmB1 LYS 185 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 3hlmB1 LYS 185 HE2 -0.07 -0.06 0.00 -0.04 2.99 2.82 3hlmB1 LYS 185 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 3hlmB1 THR 186 H -0.19 0.10 -0.26 -0.55 8.28 7.38 3hlmB1 THR 186 HA -0.11 0.30 0.74 -0.75 4.39 4.56 3hlmB1 THR 186 HB -0.07 0.03 0.07 -0.04 4.32 4.30 3hlmB1 THR 186 HG23 -0.08 -0.00 -0.10 -0.04 1.22 0.99 3hlmB1 CYS 187 H -0.25 0.25 -0.23 -0.55 8.50 7.72 3hlmB1 CYS 187 HA -0.21 -0.03 0.22 -0.75 4.58 3.80 3hlmB1 CYS 187 HB2 -0.48 0.06 -0.04 -0.04 2.97 2.47 3hlmB1 CYS 187 HB3 -0.09 0.06 0.12 -0.04 2.97 3.01 3hlmB1 GLY 188 H -0.25 0.01 -0.41 -0.55 8.43 7.24 3hlmB1 GLY 188 HA2 0.04 0.25 0.75 -0.51 4.01 4.55 3hlmB1 GLY 188 HA3 -0.03 0.01 0.22 -0.51 4.01 3.70 3hlmB1 PHE 189 H 0.05 0.19 0.09 -0.55 8.34 8.12 3hlmB1 PHE 189 HA -0.33 0.32 0.55 -0.75 4.62 4.41 3hlmB1 PHE 189 HB2 -0.29 0.05 -0.13 -0.04 3.15 2.74 3hlmB1 PHE 189 HB3 -0.19 -0.04 0.14 -0.04 3.06 2.93 3hlmB1 PHE 189 HD2 -0.50 0.10 -0.02 -0.04 7.28 6.83 3hlmB1 PHE 189 HE2 -0.16 0.03 -0.05 -0.04 7.38 7.15 3hlmB1 PHE 189 HZ 0.06 0.05 -0.07 -0.04 7.32 7.32 3hlmB1 ASP 190 H -0.14 0.78 0.07 -0.55 8.40 8.56 3hlmB1 ASP 190 HA -0.22 0.04 0.49 -0.75 4.63 4.18 3hlmB1 ASP 190 HB2 -0.12 0.10 -0.19 -0.04 2.71 2.45 3hlmB1 ASP 190 HB3 -0.11 0.05 -0.08 -0.04 2.70 2.52 3hlmB1 PHE 191 H -0.37 0.48 0.13 -0.55 8.34 8.03 3hlmB1 PHE 191 HA -1.51 0.10 0.17 -0.75 4.62 2.63 3hlmB1 PHE 191 HB2 -0.55 0.06 0.10 -0.04 3.15 2.72 3hlmB1 PHE 191 HB3 -0.32 -0.02 0.15 -0.04 3.06 2.83 3hlmB1 PHE 191 HD2 -0.18 0.01 -0.00 -0.04 7.28 7.06 3hlmB1 PHE 191 HE2 0.02 0.09 -0.00 -0.04 7.38 7.44 3hlmB1 PHE 191 HZ 0.02 0.04 0.02 -0.04 7.32 7.36 3hlmB1 SER 192 H -0.19 0.11 -0.14 -0.55 8.46 7.69 3hlmB1 SER 192 HA -0.48 0.12 0.12 -0.75 4.49 3.49 3hlmB1 SER 192 HB2 -0.17 0.07 0.05 -0.04 3.95 3.86 3hlmB1 SER 192 HB3 -0.15 0.01 0.04 -0.04 3.93 3.79 3hlmB1 GLY 193 H -0.19 0.02 -0.49 -0.55 8.43 7.23 3hlmB1 GLY 193 HA2 -0.07 0.10 0.56 -0.51 4.01 4.09 3hlmB1 GLY 193 HA3 -0.07 0.03 0.23 -0.51 4.01 3.69 3hlmB1 ALA 194 H -0.16 0.63 -0.10 -0.55 8.40 8.23 3hlmB1 ALA 194 HA 0.22 0.10 0.35 -0.75 4.34 4.26 3hlmB1 ALA 194 HB3 0.17 0.01 0.09 -0.04 1.41 1.65 3hlmB1 LEU 195 H -0.27 0.47 -0.16 -0.55 8.37 7.88 3hlmB1 LEU 195 HA -0.10 0.04 0.30 -0.75 4.35 3.83 3hlmB1 LEU 195 HB2 -0.44 0.01 0.09 -0.04 1.64 1.27 3hlmB1 LEU 195 HB3 -0.24 0.04 -0.08 -0.04 1.64 1.32 3hlmB1 LEU 195 HG -0.66 -0.01 -0.03 -0.04 1.64 0.90 3hlmB1 LEU 195 HD13 -0.59 -0.02 -0.07 -0.04 0.93 0.21 3hlmB1 LEU 195 HD23 -0.06 -0.00 -0.14 -0.04 0.89 0.65 3hlmB1 GLU 196 H -0.13 0.42 -0.20 -0.55 8.60 8.14 3hlmB1 GLU 196 HA -0.07 0.04 0.41 -0.75 4.29 3.91 3hlmB1 GLU 196 HB2 -0.08 0.03 0.16 -0.04 2.09 2.16 3hlmB1 GLU 196 HB3 -0.05 0.00 0.17 -0.04 1.99 2.07 3hlmB1 GLU 196 HG2 -0.03 0.03 -0.13 -0.04 2.34 2.17 3hlmB1 GLU 196 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 3hlmB1 ASP 197 H -0.01 0.65 -0.13 -0.55 8.40 8.36 3hlmB1 ASP 197 HA 0.02 0.03 0.38 -0.75 4.63 4.31 3hlmB1 ASP 197 HB2 0.13 0.12 0.19 -0.04 2.71 3.11 3hlmB1 ASP 197 HB3 0.15 0.01 0.05 -0.04 2.70 2.87 3hlmB1 ILE 198 H -0.05 0.72 0.01 -0.55 8.25 8.38 3hlmB1 ILE 198 HA -0.23 0.02 0.30 -0.75 4.18 3.51 3hlmB1 ILE 198 HB -0.08 0.04 0.09 -0.04 1.89 1.90 3hlmB1 ILE 198 HG12 -0.48 -0.03 -0.06 -0.04 1.49 0.87 3hlmB1 ILE 198 HG13 -0.15 0.06 0.06 -0.04 1.21 1.14 3hlmB1 ILE 198 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 3hlmB1 ILE 198 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.55 3hlmB1 SER 199 H -0.07 0.49 -0.36 -0.55 8.46 7.98 3hlmB1 SER 199 HA -0.06 0.01 0.41 -0.75 4.49 4.10 3hlmB1 SER 199 HB2 -0.06 0.19 0.17 -0.04 3.95 4.21 3hlmB1 SER 199 HB3 -0.04 -0.09 -0.01 -0.04 3.93 3.75 3hlmB1 LYS 200 H -0.07 0.38 -0.49 -0.55 8.42 7.69 3hlmB1 LYS 200 HA -0.03 0.14 0.84 -0.75 4.32 4.52 3hlmB1 LYS 200 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 3hlmB1 LYS 200 HB3 0.00 -0.09 0.13 -0.04 1.79 1.79 3hlmB1 LYS 200 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 3hlmB1 LYS 200 HG3 -0.02 0.13 -0.09 -0.04 1.46 1.43 3hlmB1 LYS 200 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 3hlmB1 LYS 200 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3hlmB1 LYS 200 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 3hlmB1 LYS 200 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3hlmB1 ILE 201 H -0.15 0.30 -0.30 -0.55 8.25 7.55 3hlmB1 ILE 201 HA -0.26 0.02 0.57 -0.75 4.18 3.75 3hlmB1 ILE 201 HB -0.29 0.23 0.09 -0.04 1.89 1.88 3hlmB1 ILE 201 HG12 -2.09 -0.06 -0.08 -0.04 1.49 -0.77 3hlmB1 ILE 201 HG13 -0.53 0.10 -0.07 -0.04 1.21 0.66 3hlmB1 ILE 201 HG23 -0.35 -0.00 -0.30 -0.04 0.93 0.24 3hlmB1 ILE 201 HD13 -0.53 -0.05 -0.11 -0.04 0.88 0.15 3hlmB1 PRO 202 HA 0.02 -0.03 0.37 -0.51 4.44 4.29 3hlmB1 PRO 202 HB2 0.10 0.05 -0.00 -0.04 2.28 2.39 3hlmB1 PRO 202 HB3 0.07 0.00 0.07 -0.04 2.02 2.12 3hlmB1 PRO 202 HG2 0.15 -0.04 0.08 -0.04 2.03 2.18 3hlmB1 PRO 202 HG3 0.08 0.03 0.11 -0.04 2.03 2.20 3hlmB1 PRO 202 HD2 0.09 0.00 0.14 -0.04 3.68 3.88 3hlmB1 PRO 202 HD3 0.07 0.18 0.27 -0.04 3.65 4.13 3hlmB1 GLU 203 H 0.01 0.00 0.17 -0.55 8.60 8.24 3hlmB1 GLU 203 HA 0.01 0.25 0.47 -0.75 4.29 4.28 3hlmB1 GLU 203 HB2 0.02 -0.13 0.12 -0.04 2.09 2.06 3hlmB1 GLU 203 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 3hlmB1 GLU 203 HG2 -0.00 0.26 0.13 -0.04 2.34 2.69 3hlmB1 GLU 203 HG3 0.00 -0.09 0.12 -0.04 2.34 2.33 3hlmB1 GLN 204 H 0.05 0.56 0.25 -0.55 8.47 8.78 3hlmB1 GLN 204 HA 0.12 0.07 0.47 -0.75 4.36 4.27 3hlmB1 GLN 204 HB2 0.09 0.26 0.04 -0.04 2.15 2.49 3hlmB1 GLN 204 HB3 -0.06 -0.16 0.19 -0.04 2.02 1.95 3hlmB1 GLN 204 HG2 -0.14 0.08 0.07 -0.04 2.40 2.36 3hlmB1 GLN 204 HG3 -0.02 -0.07 -0.28 -0.04 2.39 1.98 3hlmB1 GLN 204 HE21 -0.15 -0.07 -0.00 -0.04 6.97 6.71 3hlmB1 GLN 204 HE22 -0.30 0.02 0.00 -0.04 7.69 7.37 3hlmB1 SER 205 H 0.12 0.24 -0.19 -0.55 8.46 8.09 3hlmB1 SER 205 HA 0.34 0.16 0.86 -0.75 4.49 5.10 3hlmB1 SER 205 HB2 0.03 -0.02 -0.09 -0.04 3.95 3.83 3hlmB1 SER 205 HB3 0.36 -0.07 0.04 -0.04 3.93 4.21 3hlmB1 VAL 206 H 0.18 0.50 0.19 -0.55 8.24 8.56 3hlmB1 VAL 206 HA 0.13 0.18 0.94 -0.75 4.13 4.62 3hlmB1 VAL 206 HB -0.09 0.01 0.18 -0.04 2.12 2.18 3hlmB1 VAL 206 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.78 3hlmB1 VAL 206 HG23 -0.64 0.02 -0.12 -0.04 0.95 0.17 3hlmB1 LEU 207 H 0.10 0.90 0.30 -0.55 8.37 9.13 3hlmB1 LEU 207 HA 0.11 0.13 0.88 -0.75 4.35 4.72 3hlmB1 LEU 207 HB2 -0.01 0.06 -0.07 -0.04 1.64 1.58 3hlmB1 LEU 207 HB3 -0.02 -0.14 0.04 -0.04 1.64 1.48 3hlmB1 LEU 207 HG -0.20 0.05 -0.14 -0.04 1.64 1.31 3hlmB1 LEU 207 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 3hlmB1 LEU 207 HD23 -0.38 0.02 -0.14 -0.04 0.89 0.34 3hlmB1 LEU 208 H 0.11 0.77 0.23 -0.55 8.37 8.94 3hlmB1 LEU 208 HA 0.11 0.26 0.98 -0.75 4.35 4.95 3hlmB1 LEU 208 HB2 -0.22 -0.03 -0.04 -0.04 1.64 1.31 3hlmB1 LEU 208 HB3 -0.04 0.03 0.11 -0.04 1.64 1.69 3hlmB1 LEU 208 HG 0.17 0.15 -0.02 -0.04 1.64 1.90 3hlmB1 LEU 208 HD13 -0.40 -0.03 -0.08 -0.04 0.93 0.37 3hlmB1 LEU 208 HD23 0.00 -0.04 -0.35 -0.04 0.89 0.46 3hlmB1 LEU 209 H -0.07 0.64 0.25 -0.55 8.37 8.64 3hlmB1 LEU 209 HA 0.28 0.14 0.84 -0.75 4.35 4.85 3hlmB1 LEU 209 HB2 -0.89 -0.05 -0.03 -0.04 1.64 0.63 3hlmB1 LEU 209 HB3 0.22 0.04 -0.11 -0.04 1.64 1.75 3hlmB1 LEU 209 HG -0.06 0.03 -0.44 -0.04 1.64 1.13 3hlmB1 LEU 209 HD13 -0.35 -0.01 -0.16 -0.04 0.93 0.37 3hlmB1 LEU 209 HD23 0.33 0.01 -0.11 -0.04 0.89 1.08 3hlmB1 HIS 210 H 0.53 0.16 0.11 -0.55 8.41 8.67 3hlmB1 HIS 210 HA 0.25 0.15 0.82 -0.75 4.63 5.09 3hlmB1 HIS 210 HB2 0.31 0.02 0.11 -0.04 3.26 3.67 3hlmB1 HIS 210 HB3 0.25 -0.01 -0.09 -0.04 3.20 3.30 3hlmB1 HIS 210 HD2 0.14 0.07 0.05 -0.04 6.97 7.19 3hlmB1 HIS 210 HE1 -0.13 0.15 0.23 -0.04 7.75 7.96 3hlmB1 ALA 211 H 0.27 0.54 0.26 -0.55 8.40 8.92 3hlmB1 ALA 211 HA 0.27 0.08 0.25 -0.75 4.34 4.18 3hlmB1 ALA 211 HB3 0.01 -0.04 0.05 -0.04 1.41 1.40 3hlmB1 CYS 212 H 0.28 0.20 -0.08 -0.55 8.50 8.36 3hlmB1 CYS 212 HA 0.30 0.11 0.45 -0.75 4.58 4.69 3hlmB1 CYS 212 HB2 0.16 -0.02 0.11 -0.04 2.97 3.19 3hlmB1 CYS 212 HB3 0.12 0.40 -0.17 -0.04 2.97 3.28 3hlmB1 ALA 213 H 0.19 0.19 0.00 -0.55 8.40 8.24 3hlmB1 ALA 213 HA 0.11 0.25 0.22 -0.75 4.34 4.16 3hlmB1 ALA 213 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 3hlmB1 HIS 214 H 0.27 0.17 -0.19 -0.55 8.41 8.11 3hlmB1 HIS 214 HA 0.16 -0.03 0.23 -0.75 4.63 4.23 3hlmB1 HIS 214 HB2 0.07 0.16 0.08 -0.04 3.26 3.53 3hlmB1 HIS 214 HB3 0.06 -0.14 -0.01 -0.04 3.20 3.06 3hlmB1 HIS 214 HD2 -1.20 -0.04 0.03 -0.04 6.97 5.72 3hlmB1 HIS 214 HE1 -0.28 0.09 -0.25 -0.04 7.75 7.26 3hlmB1 ASN 215 H -0.47 0.20 0.15 -0.55 8.53 7.87 3hlmB1 ASN 215 HA 0.00 0.17 0.69 -0.75 4.76 4.87 3hlmB1 ASN 215 HB2 0.20 0.13 -0.04 -0.04 2.88 3.12 3hlmB1 ASN 215 HB3 0.06 -0.09 0.14 -0.04 2.79 2.86 3hlmB1 ASN 215 HD21 -0.08 0.01 -0.04 -0.04 7.03 6.88 3hlmB1 ASN 215 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 3hlmB1 PRO 216 HA -0.16 0.05 0.21 -0.51 4.44 4.03 3hlmB1 PRO 216 HB2 0.02 0.05 -0.13 -0.04 2.28 2.19 3hlmB1 PRO 216 HB3 -0.11 -0.02 -0.03 -0.04 2.02 1.82 3hlmB1 PRO 216 HG2 -0.35 0.07 -0.12 -0.04 2.03 1.58 3hlmB1 PRO 216 HG3 -0.02 0.04 -0.05 -0.04 2.03 1.96 3hlmB1 PRO 216 HD2 -0.13 0.14 -0.26 -0.04 3.68 3.38 3hlmB1 PRO 216 HD3 -0.07 0.17 0.11 -0.04 3.65 3.82 3hlmB1 THR 217 H 0.03 0.10 -0.26 -0.55 8.28 7.61 3hlmB1 THR 217 HA -0.58 0.14 0.15 -0.75 4.39 3.34 3hlmB1 THR 217 HB -0.25 0.08 -0.03 -0.04 4.32 4.08 3hlmB1 THR 217 HG23 -1.15 0.01 -0.08 -0.04 1.22 -0.04 3hlmB1 GLY 218 H 0.19 0.20 -0.17 -0.55 8.43 8.11 3hlmB1 GLY 218 HA2 0.12 0.18 0.30 -0.51 4.01 4.11 3hlmB1 GLY 218 HA3 0.13 0.33 0.76 -0.51 4.01 4.72 3hlmB1 VAL 219 H 0.16 -0.07 -0.29 -0.55 8.24 7.48 3hlmB1 VAL 219 HA 0.09 0.16 0.46 -0.75 4.13 4.09 3hlmB1 VAL 219 HB 0.13 -0.10 -0.07 -0.04 2.12 2.04 3hlmB1 VAL 219 HG13 -0.09 0.01 -0.42 -0.04 0.97 0.43 3hlmB1 VAL 219 HG23 0.24 0.04 -0.18 -0.04 0.95 1.00 3hlmB1 ASP 220 H -0.00 0.29 0.20 -0.55 8.40 8.34 3hlmB1 ASP 220 HA -0.02 0.14 0.69 -0.75 4.63 4.69 3hlmB1 ASP 220 HB2 0.07 0.06 0.02 -0.04 2.71 2.82 3hlmB1 ASP 220 HB3 0.16 0.17 0.08 -0.04 2.70 3.07 3hlmB1 PRO 221 HA -0.37 0.04 0.80 -0.51 4.44 4.40 3hlmB1 PRO 221 HB2 -1.74 0.03 -0.06 -0.04 2.28 0.46 3hlmB1 PRO 221 HB3 -0.64 -0.02 -0.02 -0.04 2.02 1.30 3hlmB1 PRO 221 HG2 -1.58 0.08 -0.03 -0.04 2.03 0.47 3hlmB1 PRO 221 HG3 -2.03 0.03 -0.09 -0.04 2.03 -0.10 3hlmB1 PRO 221 HD2 -0.52 0.14 0.16 -0.04 3.68 3.41 3hlmB1 PRO 221 HD3 -0.46 0.12 0.07 -0.04 3.65 3.33 3hlmB1 ARG 222 H -0.16 0.07 0.16 -0.55 8.46 7.99 3hlmB1 ARG 222 HA -0.02 0.23 0.62 -0.75 4.34 4.41 3hlmB1 ARG 222 HB2 -0.13 -0.07 0.18 -0.04 1.90 1.84 3hlmB1 ARG 222 HB3 -0.09 -0.06 0.09 -0.04 1.80 1.69 3hlmB1 ARG 222 HG2 -0.06 0.07 0.09 -0.04 1.67 1.74 3hlmB1 ARG 222 HG3 -0.05 0.06 0.05 -0.04 1.67 1.69 3hlmB1 ARG 222 HD2 -0.08 -0.06 0.05 -0.04 3.22 3.08 3hlmB1 ARG 222 HD3 -0.05 0.06 0.05 -0.04 3.22 3.24 3hlmB1 PRO 223 HA 0.25 0.10 0.42 -0.51 4.44 4.69 3hlmB1 PRO 223 HB2 -0.36 -0.01 0.10 -0.04 2.28 1.97 3hlmB1 PRO 223 HB3 -1.23 0.09 0.07 -0.04 2.02 0.91 3hlmB1 PRO 223 HG2 -0.36 0.07 0.12 -0.04 2.03 1.82 3hlmB1 PRO 223 HG3 -0.54 0.10 0.11 -0.04 2.03 1.66 3hlmB1 PRO 223 HD2 -0.11 0.10 0.25 -0.04 3.68 3.89 3hlmB1 PRO 223 HD3 -0.02 0.25 0.21 -0.04 3.65 4.05 3hlmB1 GLU 224 H -0.08 0.16 -0.09 -0.55 8.60 8.05 3hlmB1 GLU 224 HA 0.05 0.11 0.45 -0.75 4.29 4.15 3hlmB1 GLU 224 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 3hlmB1 GLU 224 HB3 -0.03 0.06 0.09 -0.04 1.99 2.06 3hlmB1 GLU 224 HG2 -0.11 -0.05 -0.04 -0.04 2.34 2.10 3hlmB1 GLU 224 HG3 -0.07 0.08 0.00 -0.04 2.34 2.32 3hlmB1 GLN 225 H -0.12 0.08 -0.33 -0.55 8.47 7.56 3hlmB1 GLN 225 HA -0.24 0.08 0.58 -0.75 4.36 4.02 3hlmB1 GLN 225 HB2 -0.28 0.18 0.13 -0.04 2.15 2.14 3hlmB1 GLN 225 HB3 -0.43 0.01 0.03 -0.04 2.02 1.59 3hlmB1 GLN 225 HG2 -1.45 0.04 0.03 -0.04 2.40 0.97 3hlmB1 GLN 225 HG3 -0.41 -0.06 0.03 -0.04 2.39 1.91 3hlmB1 GLN 225 HE21 -0.17 0.04 0.08 -0.04 6.97 6.88 3hlmB1 GLN 225 HE22 -0.76 0.00 0.04 -0.04 7.69 6.94 3hlmB1 TRP 226 H 0.24 0.41 -0.11 -0.55 7.97 7.96 3hlmB1 TRP 226 HA 0.35 0.01 0.42 -0.75 4.62 4.65 3hlmB1 TRP 226 HB2 0.50 0.09 0.14 -0.04 3.23 3.93 3hlmB1 TRP 226 HB3 0.56 -0.01 -0.08 -0.04 3.23 3.65 3hlmB1 TRP 226 HD1 0.21 -0.08 -0.29 -0.04 7.22 7.02 3hlmB1 TRP 226 HE1 0.15 0.07 0.03 -0.04 10.20 10.41 3hlmB1 TRP 226 HE3 0.64 -0.04 -0.00 -0.04 7.59 8.15 3hlmB1 TRP 226 HZ2 0.19 0.07 -0.00 -0.04 7.44 7.66 3hlmB1 TRP 226 HZ3 0.17 0.00 -0.09 -0.04 7.13 7.17 3hlmB1 TRP 226 HH2 0.24 0.06 -0.08 -0.04 7.19 7.36 3hlmB1 LYS 227 H 0.38 0.67 -0.08 -0.55 8.42 8.84 3hlmB1 LYS 227 HA 0.30 0.02 0.33 -0.75 4.32 4.22 3hlmB1 LYS 227 HB2 0.17 0.09 0.20 -0.04 1.87 2.28 3hlmB1 LYS 227 HB3 0.17 0.01 0.00 -0.04 1.79 1.94 3hlmB1 LYS 227 HG2 0.19 0.01 0.01 -0.04 1.46 1.63 3hlmB1 LYS 227 HG3 -0.10 -0.02 0.02 -0.04 1.46 1.32 3hlmB1 LYS 227 HD2 0.13 -0.03 -0.14 -0.04 1.69 1.61 3hlmB1 LYS 227 HD3 0.09 -0.02 0.02 -0.04 1.68 1.73 3hlmB1 LYS 227 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 3hlmB1 LYS 227 HE3 0.16 0.04 -0.02 -0.04 2.99 3.12 3hlmB1 GLU 228 H 0.25 0.28 -0.36 -0.55 8.60 8.22 3hlmB1 GLU 228 HA 0.15 0.04 0.26 -0.75 4.29 3.98 3hlmB1 GLU 228 HB2 0.27 0.03 0.10 -0.04 2.09 2.45 3hlmB1 GLU 228 HB3 0.47 0.05 0.07 -0.04 1.99 2.54 3hlmB1 GLU 228 HG2 0.15 -0.03 -0.02 -0.04 2.34 2.39 3hlmB1 GLU 228 HG3 0.08 0.01 -0.09 -0.04 2.34 2.30 3hlmB1 ILE 229 H 0.34 0.43 -0.06 -0.55 8.25 8.40 3hlmB1 ILE 229 HA 0.16 0.03 0.55 -0.75 4.18 4.16 3hlmB1 ILE 229 HB 0.60 0.06 0.12 -0.04 1.89 2.63 3hlmB1 ILE 229 HG12 0.29 -0.05 -0.01 -0.04 1.49 1.68 3hlmB1 ILE 229 HG13 0.38 0.28 0.12 -0.04 1.21 1.95 3hlmB1 ILE 229 HG23 0.32 -0.01 -0.10 -0.04 0.93 1.10 3hlmB1 ILE 229 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.84 3hlmB1 ALA 230 H 0.17 0.71 -0.04 -0.55 8.40 8.69 3hlmB1 ALA 230 HA -0.76 -0.03 0.37 -0.75 4.34 3.16 3hlmB1 ALA 230 HB3 -0.38 0.04 0.04 -0.04 1.41 1.07 3hlmB1 SER 231 H 0.03 0.46 -0.10 -0.55 8.46 8.30 3hlmB1 SER 231 HA -0.05 0.10 0.58 -0.75 4.49 4.36 3hlmB1 SER 231 HB2 0.00 -0.01 0.09 -0.04 3.95 3.98 3hlmB1 SER 231 HB3 0.04 0.03 0.08 -0.04 3.93 4.03 3hlmB1 VAL 232 H 0.02 0.49 -0.14 -0.55 8.24 8.05 3hlmB1 VAL 232 HA -0.02 0.07 0.79 -0.75 4.13 4.21 3hlmB1 VAL 232 HB -0.00 0.05 0.09 -0.04 2.12 2.22 3hlmB1 VAL 232 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 3hlmB1 VAL 232 HG23 -0.00 0.11 0.08 -0.04 0.95 1.10 3hlmB1 VAL 233 H -0.03 0.63 -0.07 -0.55 8.24 8.22 3hlmB1 VAL 233 HA -0.01 0.02 0.21 -0.75 4.13 3.60 3hlmB1 VAL 233 HB -0.08 0.09 0.10 -0.04 2.12 2.19 3hlmB1 VAL 233 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 3hlmB1 VAL 233 HG23 0.12 -0.00 -0.11 -0.04 0.95 0.91 3hlmB1 LYS 234 H -0.07 0.43 -0.28 -0.55 8.42 7.94 3hlmB1 LYS 234 HA -0.03 0.03 0.35 -0.75 4.32 3.91 3hlmB1 LYS 234 HB2 -0.10 0.13 0.13 -0.04 1.87 1.99 3hlmB1 LYS 234 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 3hlmB1 LYS 234 HG2 -0.07 0.12 0.02 -0.04 1.46 1.49 3hlmB1 LYS 234 HG3 -0.04 -0.06 0.00 -0.04 1.46 1.31 3hlmB1 LYS 234 HD2 -0.03 -0.05 0.12 -0.04 1.69 1.69 3hlmB1 LYS 234 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.50 3hlmB1 LYS 234 HE2 -0.02 0.09 -0.04 -0.04 2.99 2.97 3hlmB1 LYS 234 HE3 -0.05 0.26 0.01 -0.04 2.99 3.17 3hlmB1 LYS 235 H -0.03 0.31 -0.34 -0.55 8.42 7.82 3hlmB1 LYS 235 HA -0.02 0.04 0.48 -0.75 4.32 4.07 3hlmB1 LYS 235 HB2 -0.02 0.16 0.26 -0.04 1.87 2.23 3hlmB1 LYS 235 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3hlmB1 LYS 235 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.41 3hlmB1 LYS 235 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.37 3hlmB1 LYS 235 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.67 3hlmB1 LYS 235 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3hlmB1 LYS 235 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 3hlmB1 LYS 235 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3hlmB1 LYS 236 H -0.02 0.80 0.01 -0.55 8.42 8.65 3hlmB1 LYS 236 HA -0.01 0.12 0.80 -0.75 4.32 4.47 3hlmB1 LYS 236 HB2 -0.04 0.06 0.04 -0.04 1.87 1.90 3hlmB1 LYS 236 HB3 -0.03 0.03 0.10 -0.04 1.79 1.85 3hlmB1 LYS 236 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.34 3hlmB1 LYS 236 HG3 -0.03 -0.08 -0.02 -0.04 1.46 1.28 3hlmB1 LYS 236 HD2 -0.04 0.01 0.11 -0.04 1.69 1.73 3hlmB1 LYS 236 HD3 -0.05 0.12 -0.01 -0.04 1.68 1.70 3hlmB1 LYS 236 HE2 -0.02 -0.10 0.03 -0.04 2.99 2.87 3hlmB1 LYS 236 HE3 -0.02 -0.09 0.05 -0.04 2.99 2.89 3hlmB1 ASN 237 H -0.01 0.22 -0.68 -0.55 8.53 7.51 3hlmB1 ASN 237 HA 0.00 0.08 0.33 -0.75 4.76 4.41 3hlmB1 ASN 237 HB2 -0.01 0.06 -0.10 -0.04 2.88 2.79 3hlmB1 ASN 237 HB3 -0.01 -0.01 -0.01 -0.04 2.79 2.72 3hlmB1 ASN 237 HD21 -0.11 -0.05 0.02 -0.04 7.03 6.85 3hlmB1 ASN 237 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.66 3hlmB1 LEU 238 H 0.02 0.46 -0.01 -0.55 8.37 8.28 3hlmB1 LEU 238 HA 0.10 0.13 0.90 -0.75 4.35 4.72 3hlmB1 LEU 238 HB2 0.01 -0.12 -0.10 -0.04 1.64 1.39 3hlmB1 LEU 238 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 3hlmB1 LEU 238 HG -0.02 -0.00 -0.26 -0.04 1.64 1.31 3hlmB1 LEU 238 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.64 3hlmB1 LEU 238 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.63 3hlmB1 PHE 239 H 0.26 0.77 0.24 -0.55 8.34 9.06 3hlmB1 PHE 239 HA 0.12 0.11 0.66 -0.75 4.62 4.75 3hlmB1 PHE 239 HB2 0.33 0.05 -0.05 -0.04 3.15 3.45 3hlmB1 PHE 239 HB3 -0.05 -0.03 0.04 -0.04 3.06 2.99 3hlmB1 PHE 239 HD2 0.15 -0.04 -0.18 -0.04 7.28 7.17 3hlmB1 PHE 239 HE2 0.25 -0.01 -0.08 -0.04 7.38 7.50 3hlmB1 PHE 239 HZ 0.16 -0.05 -0.11 -0.04 7.32 7.27 3hlmB1 ALA 240 H -0.60 0.21 0.05 -0.55 8.40 7.51 3hlmB1 ALA 240 HA -0.11 0.21 0.69 -0.75 4.34 4.38 3hlmB1 ALA 240 HB3 -0.07 -0.00 -0.02 -0.04 1.41 1.28 3hlmB1 PHE 241 H 0.02 0.91 0.31 -0.55 8.34 9.03 3hlmB1 PHE 241 HA 0.07 0.08 0.77 -0.75 4.62 4.78 3hlmB1 PHE 241 HB2 0.15 0.05 -0.13 -0.04 3.15 3.18 3hlmB1 PHE 241 HB3 0.03 -0.09 0.09 -0.04 3.06 3.05 3hlmB1 PHE 241 HD2 0.29 -0.03 -0.28 -0.04 7.28 7.22 3hlmB1 PHE 241 HE2 0.34 -0.02 -0.20 -0.04 7.38 7.46 3hlmB1 PHE 241 HZ 0.22 0.01 -0.11 -0.04 7.32 7.39 3hlmB1 PHE 242 H -0.02 0.69 0.25 -0.55 8.34 8.70 3hlmB1 PHE 242 HA 0.02 0.27 0.88 -0.75 4.62 5.04 3hlmB1 PHE 242 HB2 -0.20 0.17 0.24 -0.04 3.15 3.32 3hlmB1 PHE 242 HB3 -0.14 -0.12 -0.02 -0.04 3.06 2.73 3hlmB1 PHE 242 HD2 -0.20 0.07 -0.10 -0.04 7.28 7.01 3hlmB1 PHE 242 HE2 -0.68 0.03 -0.13 -0.04 7.38 6.56 3hlmB1 PHE 242 HZ -2.30 0.02 -0.18 -0.04 7.32 4.82 3hlmB1 ASP 243 H 0.19 0.65 0.29 -0.55 8.40 8.98 3hlmB1 ASP 243 HA 0.15 0.13 0.99 -0.75 4.63 5.14 3hlmB1 ASP 243 HB2 0.25 0.09 -0.00 -0.04 2.71 3.00 3hlmB1 ASP 243 HB3 0.03 -0.03 0.16 -0.04 2.70 2.82 3hlmB1 MET 244 H 0.02 0.72 0.18 -0.55 8.47 8.84 3hlmB1 MET 244 HA 0.04 0.04 1.08 -0.75 4.52 4.93 3hlmB1 MET 244 HB2 -0.04 0.02 -0.03 -0.04 2.15 2.06 3hlmB1 MET 244 HB3 -0.07 0.13 0.13 -0.04 2.03 2.18 3hlmB1 MET 244 HG2 -0.09 -0.04 0.07 -0.04 2.63 2.52 3hlmB1 MET 244 HG3 -0.02 -0.12 -0.01 -0.04 2.56 2.37 3hlmB1 MET 244 HE3 -0.16 0.02 -0.03 -0.04 2.10 1.90 3hlmB1 ALA 245 H -0.09 0.25 0.06 -0.55 8.40 8.07 3hlmB1 ALA 245 HA -0.33 0.05 0.78 -0.75 4.34 4.08 3hlmB1 ALA 245 HB3 -0.63 0.01 0.07 -0.04 1.41 0.83 3hlmB1 TYR 246 H 0.01 0.05 -0.15 -0.55 8.29 7.65 3hlmB1 TYR 246 HA -0.05 0.31 0.94 -0.75 4.56 5.00 3hlmB1 TYR 246 HB2 0.09 0.14 -0.04 -0.04 3.06 3.21 3hlmB1 TYR 246 HB3 0.20 -0.09 0.05 -0.04 2.98 3.09 3hlmB1 TYR 246 HD2 -0.16 0.06 -0.02 -0.04 7.15 6.98 3hlmB1 TYR 246 HE2 -0.13 -0.00 -0.04 -0.04 6.85 6.64 3hlmB1 GLN 247 H -0.02 0.15 -0.12 -0.55 8.47 7.93 3hlmB1 GLN 247 HA 0.05 -0.01 0.40 -0.75 4.36 4.05 3hlmB1 GLN 247 HB2 -0.05 0.03 0.03 -0.04 2.15 2.12 3hlmB1 GLN 247 HB3 -0.05 0.05 0.04 -0.04 2.02 2.03 3hlmB1 GLN 247 HG2 -0.00 -0.07 -0.28 -0.04 2.40 2.01 3hlmB1 GLN 247 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 3hlmB1 GLN 247 HE21 -0.03 0.39 -0.21 -0.04 6.97 7.07 3hlmB1 GLN 247 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.57 3hlmB1 GLY 248 H 0.02 0.10 0.04 -0.55 8.43 8.05 3hlmB1 GLY 248 HA2 -0.07 -0.13 0.19 -0.51 4.01 3.49 3hlmB1 GLY 248 HA3 -0.08 0.29 0.69 -0.51 4.01 4.39 3hlmB1 PHE 249 H 0.22 0.43 -0.58 -0.55 8.34 7.85 3hlmB1 PHE 249 HA -0.04 0.07 0.28 -0.75 4.62 4.18 3hlmB1 PHE 249 HB2 0.06 0.07 0.08 -0.04 3.15 3.32 3hlmB1 PHE 249 HB3 0.18 0.01 0.02 -0.04 3.06 3.22 3hlmB1 PHE 249 HD2 0.03 -0.01 -0.09 -0.04 7.28 7.17 3hlmB1 PHE 249 HE2 -0.08 -0.05 -0.04 -0.04 7.38 7.18 3hlmB1 PHE 249 HZ 0.29 -0.00 -0.04 -0.04 7.32 7.52 3hlmB1 ALA 250 H 0.19 0.27 -0.38 -0.55 8.40 7.94 3hlmB1 ALA 250 HA 0.10 0.03 0.24 -0.75 4.34 3.95 3hlmB1 ALA 250 HB3 0.13 -0.02 -0.07 -0.04 1.41 1.40 3hlmB1 SER 251 H -0.00 -0.16 -0.05 -0.55 8.46 7.70 3hlmB1 SER 251 HA -0.04 0.37 1.04 -0.75 4.49 5.10 3hlmB1 SER 251 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 3hlmB1 SER 251 HB3 0.01 -0.03 -0.13 -0.04 3.93 3.75 3hlmB1 GLY 252 H -0.05 0.23 0.11 -0.55 8.43 8.16 3hlmB1 GLY 252 HA2 -0.12 0.09 0.25 -0.51 4.01 3.72 3hlmB1 GLY 252 HA3 -0.10 0.22 0.63 -0.51 4.01 4.25 3hlmB1 ASP 253 H -0.05 -0.02 -0.27 -0.55 8.40 7.52 3hlmB1 ASP 253 HA -0.07 0.23 0.82 -0.75 4.63 4.86 3hlmB1 ASP 253 HB2 -0.04 0.21 -0.05 -0.04 2.71 2.78 3hlmB1 ASP 253 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.73 3hlmB1 GLY 254 H -0.09 0.33 0.07 -0.55 8.43 8.20 3hlmB1 GLY 254 HA2 -0.04 -0.11 0.28 -0.51 4.01 3.64 3hlmB1 GLY 254 HA3 -0.06 0.19 0.28 -0.51 4.01 3.92 3hlmB1 ASP 255 H -0.02 0.07 -0.29 -0.55 8.40 7.60 3hlmB1 ASP 255 HA 0.01 0.20 0.27 -0.75 4.63 4.35 3hlmB1 ASP 255 HB2 0.01 -0.04 0.03 -0.04 2.71 2.66 3hlmB1 ASP 255 HB3 0.05 0.08 -0.03 -0.04 2.70 2.75 3hlmB1 LYS 256 H 0.01 0.13 -0.17 -0.55 8.42 7.84 3hlmB1 LYS 256 HA 0.09 0.11 0.39 -0.75 4.32 4.15 3hlmB1 LYS 256 HB2 -0.01 0.01 0.09 -0.04 1.87 1.91 3hlmB1 LYS 256 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 3hlmB1 LYS 256 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.31 3hlmB1 LYS 256 HG3 -0.06 -0.01 0.09 -0.04 1.46 1.44 3hlmB1 LYS 256 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 3hlmB1 LYS 256 HD3 -0.06 0.00 0.03 -0.04 1.68 1.61 3hlmB1 LYS 256 HE2 -0.03 0.06 0.01 -0.04 2.99 2.98 3hlmB1 LYS 256 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3hlmB1 ASP 257 H 0.03 0.53 -0.13 -0.55 8.40 8.28 3hlmB1 ASP 257 HA 0.07 0.07 0.27 -0.75 4.63 4.29 3hlmB1 ASP 257 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 3hlmB1 ASP 257 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 3hlmB1 ALA 258 H 0.01 0.43 -0.33 -0.55 8.40 7.96 3hlmB1 ALA 258 HA -0.15 0.04 0.71 -0.75 4.34 4.19 3hlmB1 ALA 258 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 3hlmB1 TRP 259 H 0.14 0.37 -0.44 -0.55 7.97 7.49 3hlmB1 TRP 259 HA -0.11 0.09 0.45 -0.75 4.62 4.31 3hlmB1 TRP 259 HB2 -0.06 0.11 0.26 -0.04 3.23 3.49 3hlmB1 TRP 259 HB3 -0.10 -0.01 0.16 -0.04 3.23 3.24 3hlmB1 TRP 259 HD1 -0.03 0.03 0.02 -0.04 7.22 7.19 3hlmB1 TRP 259 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 3hlmB1 TRP 259 HE3 -0.17 0.02 -0.18 -0.04 7.59 7.23 3hlmB1 TRP 259 HZ2 -0.12 0.03 -0.03 -0.04 7.44 7.27 3hlmB1 TRP 259 HZ3 0.11 -0.01 -0.01 -0.04 7.13 7.18 3hlmB1 TRP 259 HH2 -0.43 0.02 -0.05 -0.04 7.19 6.68 3hlmB1 ALA 260 H -0.12 0.22 -0.14 -0.55 8.40 7.82 3hlmB1 ALA 260 HA -0.51 0.04 0.28 -0.75 4.34 3.39 3hlmB1 ALA 260 HB3 -1.51 0.04 0.08 -0.04 1.41 -0.03 3hlmB1 VAL 261 H -0.79 0.11 -0.12 -0.55 8.24 6.90 3hlmB1 VAL 261 HA -1.58 0.04 0.47 -0.75 4.13 2.31 3hlmB1 VAL 261 HB -0.55 0.13 0.09 -0.04 2.12 1.75 3hlmB1 VAL 261 HG13 -0.53 0.01 -0.17 -0.04 0.97 0.24 3hlmB1 VAL 261 HG23 -1.24 -0.01 0.02 -0.04 0.95 -0.32 3hlmB1 ARG 262 H -0.45 0.56 -0.27 -0.55 8.46 7.74 3hlmB1 ARG 262 HA -0.29 -0.03 0.30 -0.75 4.34 3.56 3hlmB1 ARG 262 HB2 -0.42 0.07 0.14 -0.04 1.90 1.65 3hlmB1 ARG 262 HB3 -0.26 -0.08 0.06 -0.04 1.80 1.48 3hlmB1 ARG 262 HG2 -0.22 -0.09 0.10 -0.04 1.67 1.42 3hlmB1 ARG 262 HG3 -0.25 0.41 0.15 -0.04 1.67 1.95 3hlmB1 ARG 262 HD2 -0.12 -0.10 -0.05 -0.04 3.22 2.91 3hlmB1 ARG 262 HD3 -0.13 0.05 0.01 -0.04 3.22 3.11 3hlmB1 HIS 263 H -0.60 0.49 -0.18 -0.55 8.41 7.58 3hlmB1 HIS 263 HA -0.46 0.01 0.46 -0.75 4.63 3.88 3hlmB1 HIS 263 HB2 -1.82 0.01 0.08 -0.04 3.26 1.48 3hlmB1 HIS 263 HB3 -0.62 0.08 0.14 -0.04 3.20 2.75 3hlmB1 HIS 263 HD2 0.01 0.02 -0.20 -0.04 6.97 6.76 3hlmB1 HIS 263 HE1 0.07 0.00 -0.03 -0.04 7.75 7.75 3hlmB1 PHE 264 H 0.17 0.57 0.00 -0.55 8.34 8.53 3hlmB1 PHE 264 HA -0.12 0.00 0.39 -0.75 4.62 4.14 3hlmB1 PHE 264 HB2 -0.10 0.15 0.18 -0.04 3.15 3.35 3hlmB1 PHE 264 HB3 0.04 0.01 -0.03 -0.04 3.06 3.04 3hlmB1 PHE 264 HD2 0.07 0.07 -0.00 -0.04 7.28 7.38 3hlmB1 PHE 264 HE2 0.34 -0.02 -0.10 -0.04 7.38 7.56 3hlmB1 PHE 264 HZ 0.54 -0.04 -0.15 -0.04 7.32 7.63 3hlmB1 ILE 265 H -0.11 0.40 -0.23 -0.55 8.25 7.76 3hlmB1 ILE 265 HA -0.05 0.24 0.44 -0.75 4.18 4.06 3hlmB1 ILE 265 HB -0.16 0.11 0.14 -0.04 1.89 1.93 3hlmB1 ILE 265 HG12 -0.08 0.04 0.09 -0.04 1.49 1.51 3hlmB1 ILE 265 HG13 -0.15 0.14 0.07 -0.04 1.21 1.23 3hlmB1 ILE 265 HG23 -0.10 -0.03 -0.10 -0.04 0.93 0.67 3hlmB1 ILE 265 HD13 -0.17 -0.03 -0.07 -0.04 0.88 0.57 3hlmB1 GLU 266 H -0.20 0.47 -0.14 -0.55 8.60 8.19 3hlmB1 GLU 266 HA -0.12 -0.04 0.39 -0.75 4.29 3.76 3hlmB1 GLU 266 HB2 -0.18 0.04 0.19 -0.04 2.09 2.11 3hlmB1 GLU 266 HB3 -0.29 0.14 0.25 -0.04 1.99 2.05 3hlmB1 GLU 266 HG2 -0.11 0.01 -0.04 -0.04 2.34 2.16 3hlmB1 GLU 266 HG3 -0.09 -0.07 0.07 -0.04 2.34 2.21 3hlmB1 GLN 267 H -0.31 0.54 -0.19 -0.55 8.47 7.96 3hlmB1 GLN 267 HA -0.16 0.02 0.54 -0.75 4.36 4.00 3hlmB1 GLN 267 HB2 -0.29 0.11 0.07 -0.04 2.15 2.00 3hlmB1 GLN 267 HB3 -0.19 -0.03 0.10 -0.04 2.02 1.85 3hlmB1 GLN 267 HG2 -0.87 0.13 -0.01 -0.04 2.40 1.60 3hlmB1 GLN 267 HG3 -0.37 -0.08 -0.06 -0.04 2.39 1.83 3hlmB1 GLN 267 HE21 -0.07 -0.03 -0.07 -0.04 6.97 6.76 3hlmB1 GLN 267 HE22 -0.33 -0.01 -0.12 -0.04 7.69 7.19 3hlmB1 GLY 268 H -0.10 0.57 -0.50 -0.55 8.43 7.85 3hlmB1 GLY 268 HA2 -0.05 -0.01 0.25 -0.51 4.01 3.69 3hlmB1 GLY 268 HA3 -0.05 0.06 0.49 -0.51 4.01 4.00 3hlmB1 ILE 269 H -0.05 0.50 -0.00 -0.55 8.25 8.14 3hlmB1 ILE 269 HA -0.01 0.14 0.69 -0.75 4.18 4.25 3hlmB1 ILE 269 HB 0.09 -0.06 -0.03 -0.04 1.89 1.85 3hlmB1 ILE 269 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.32 3hlmB1 ILE 269 HG13 -0.10 0.07 -0.23 -0.04 1.21 0.91 3hlmB1 ILE 269 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3hlmB1 ILE 269 HD13 -0.25 -0.01 -0.01 -0.04 0.88 0.58 3hlmB1 ASN 270 H 0.02 0.22 0.03 -0.55 8.53 8.26 3hlmB1 ASN 270 HA -0.00 0.03 0.61 -0.75 4.76 4.65 3hlmB1 ASN 270 HB2 0.09 -0.03 0.15 -0.04 2.88 3.05 3hlmB1 ASN 270 HB3 0.08 0.27 -0.07 -0.04 2.79 3.03 3hlmB1 ASN 270 HD21 0.03 0.01 -0.16 -0.04 7.03 6.86 3hlmB1 ASN 270 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.66 3hlmB1 VAL 271 H -0.03 0.18 0.14 -0.55 8.24 7.98 3hlmB1 VAL 271 HA -0.35 0.12 0.46 -0.75 4.13 3.60 3hlmB1 VAL 271 HB 0.11 0.09 0.15 -0.04 2.12 2.43 3hlmB1 VAL 271 HG13 0.17 0.04 -0.06 -0.04 0.97 1.07 3hlmB1 VAL 271 HG23 -0.08 -0.04 -0.13 -0.04 0.95 0.66 3hlmB1 CYS 272 H -0.20 0.41 0.41 -0.55 8.50 8.58 3hlmB1 CYS 272 HA -0.20 0.28 1.08 -0.75 4.58 4.99 3hlmB1 CYS 272 HB2 -0.38 0.00 0.17 -0.04 2.97 2.71 3hlmB1 CYS 272 HB3 0.29 0.05 0.05 -0.04 2.97 3.32 3hlmB1 LEU 273 H -0.56 0.31 0.21 -0.55 8.37 7.78 3hlmB1 LEU 273 HA -0.12 0.28 0.98 -0.75 4.35 4.74 3hlmB1 LEU 273 HB2 -0.15 0.05 -0.34 -0.04 1.64 1.16 3hlmB1 LEU 273 HB3 -0.22 0.05 -0.02 -0.04 1.64 1.41 3hlmB1 LEU 273 HG -0.12 -0.06 -0.34 -0.04 1.64 1.08 3hlmB1 LEU 273 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.71 3hlmB1 LEU 273 HD23 -0.19 -0.00 -0.14 -0.04 0.89 0.51 3hlmB1 CYS 274 H 0.01 0.60 0.36 -0.55 8.50 8.94 3hlmB1 CYS 274 HA 0.19 0.29 1.05 -0.75 4.58 5.36 3hlmB1 CYS 274 HB2 0.15 -0.16 0.26 -0.04 2.97 3.17 3hlmB1 CYS 274 HB3 0.16 -0.00 -0.03 -0.04 2.97 3.05 3hlmB1 GLN 275 H 0.07 0.85 0.35 -0.55 8.47 9.19 3hlmB1 GLN 275 HA -0.09 0.32 0.99 -0.75 4.36 4.83 3hlmB1 GLN 275 HB2 0.04 -0.06 0.09 -0.04 2.15 2.18 3hlmB1 GLN 275 HB3 -0.16 0.02 -0.10 -0.04 2.02 1.73 3hlmB1 GLN 275 HG2 -0.14 0.03 -0.03 -0.04 2.40 2.23 3hlmB1 GLN 275 HG3 -0.08 -0.02 -0.25 -0.04 2.39 2.00 3hlmB1 GLN 275 HE21 -0.05 0.28 0.00 -0.04 6.97 7.16 3hlmB1 GLN 275 HE22 -0.13 -0.03 -0.07 -0.04 7.69 7.42 3hlmB1 SER 276 H -0.21 0.45 0.30 -0.55 8.46 8.46 3hlmB1 SER 276 HA -0.01 0.17 0.99 -0.75 4.49 4.88 3hlmB1 SER 276 HB2 -0.15 -0.08 0.09 -0.04 3.95 3.77 3hlmB1 SER 276 HB3 -0.29 0.11 0.22 -0.04 3.93 3.94 3hlmB1 TYR 277 H 0.15 0.53 0.26 -0.55 8.29 8.69 3hlmB1 TYR 277 HA -0.07 0.30 0.81 -0.75 4.56 4.86 3hlmB1 TYR 277 HB2 -0.08 0.05 0.04 -0.04 3.06 3.03 3hlmB1 TYR 277 HB3 -0.10 -0.05 0.11 -0.04 2.98 2.90 3hlmB1 TYR 277 HD2 -0.02 0.02 -0.23 -0.04 7.15 6.88 3hlmB1 TYR 277 HE2 -0.00 0.01 -0.20 -0.04 6.85 6.62 3hlmB1 ALA 278 H -0.15 0.07 0.01 -0.55 8.40 7.78 3hlmB1 ALA 278 HA -0.34 -0.04 0.21 -0.75 4.34 3.41 3hlmB1 ALA 278 HB3 -0.22 0.04 0.16 -0.04 1.41 1.35 3hlmB1 ASN 280 HA 0.25 -0.02 0.30 -0.75 4.76 4.54 3hlmB1 ASN 280 HB2 0.31 -0.01 0.09 -0.04 2.88 3.23 3hlmB1 ASN 280 HB3 0.15 -0.05 0.08 -0.04 2.79 2.93 3hlmB1 ASN 280 HD21 -0.19 -0.00 0.01 -0.04 7.03 6.81 3hlmB1 ASN 280 HD22 0.10 0.31 0.06 -0.04 7.74 8.18 3hlmB1 MET 281 H 0.07 0.28 -0.34 -0.55 8.47 7.93 3hlmB1 MET 281 HA 0.33 0.19 0.84 -0.75 4.52 5.13 3hlmB1 MET 281 HB2 0.03 0.08 0.06 -0.04 2.15 2.28 3hlmB1 MET 281 HB3 -0.09 -0.06 0.13 -0.04 2.03 1.98 3hlmB1 MET 281 HG2 -0.68 0.01 0.00 -0.04 2.63 1.92 3hlmB1 MET 281 HG3 -0.02 0.01 -0.19 -0.04 2.56 2.32 3hlmB1 MET 281 HE3 -1.24 0.02 -0.04 -0.04 2.10 0.81 3hlmB1 GLY 282 H -0.05 0.15 0.21 -0.55 8.43 8.19 3hlmB1 GLY 282 HA2 -0.33 0.19 0.55 -0.51 4.01 3.92 3hlmB1 GLY 282 HA3 0.10 0.07 0.46 -0.51 4.01 4.13 3hlmB1 LEU 283 H -0.19 0.33 -0.16 -0.55 8.37 7.79 3hlmB1 LEU 283 HA -0.03 0.20 0.73 -0.75 4.35 4.49 3hlmB1 LEU 283 HB2 -0.08 0.03 -0.11 -0.04 1.64 1.43 3hlmB1 LEU 283 HB3 -0.09 -0.15 0.09 -0.04 1.64 1.45 3hlmB1 LEU 283 HG -0.09 0.13 -0.13 -0.04 1.64 1.52 3hlmB1 LEU 283 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.65 3hlmB1 LEU 283 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.75 3hlmB1 TYR 284 H -0.41 0.31 -0.37 -0.55 8.29 7.27 3hlmB1 TYR 284 HA -0.00 -0.11 0.34 -0.75 4.56 4.04 3hlmB1 TYR 284 HB2 0.02 0.01 0.09 -0.04 3.06 3.15 3hlmB1 TYR 284 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 3hlmB1 TYR 284 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 3hlmB1 TYR 284 HE2 0.07 0.05 0.11 -0.04 6.85 7.03 3hlmB1 GLY 285 H 0.13 0.15 -0.10 -0.55 8.43 8.06 3hlmB1 GLY 285 HA2 0.06 0.10 0.34 -0.51 4.01 4.00 3hlmB1 GLY 285 HA3 0.05 0.04 0.31 -0.51 4.01 3.90 3hlmB1 GLU 286 H 0.00 0.80 -0.04 -0.55 8.60 8.81 3hlmB1 GLU 286 HA -0.04 0.14 0.81 -0.75 4.29 4.45 3hlmB1 GLU 286 HB2 -0.07 0.03 0.07 -0.04 2.09 2.08 3hlmB1 GLU 286 HB3 -0.09 -0.18 0.04 -0.04 1.99 1.72 3hlmB1 GLU 286 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 3hlmB1 GLU 286 HG3 -0.07 -0.02 -0.01 -0.04 2.34 2.21 3hlmB1 ARG 287 H -0.03 0.30 -0.16 -0.55 8.46 8.02 3hlmB1 ARG 287 HA -0.03 -0.05 0.24 -0.75 4.34 3.75 3hlmB1 ARG 287 HB2 -0.08 0.19 0.19 -0.04 1.90 2.16 3hlmB1 ARG 287 HB3 -0.06 -0.11 -0.06 -0.04 1.80 1.54 3hlmB1 ARG 287 HG2 -0.03 0.10 -0.65 -0.04 1.67 1.05 3hlmB1 ARG 287 HG3 -0.04 0.03 -0.13 -0.04 1.67 1.50 3hlmB1 ARG 287 HD2 0.01 0.19 0.08 -0.04 3.22 3.46 3hlmB1 ARG 287 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 3hlmB1 VAL 288 H -0.05 0.10 -0.01 -0.55 8.24 7.74 3hlmB1 VAL 288 HA -0.18 0.34 0.89 -0.75 4.13 4.42 3hlmB1 VAL 288 HB -0.05 -0.15 0.06 -0.04 2.12 1.94 3hlmB1 VAL 288 HG13 -0.55 0.03 -0.23 -0.04 0.97 0.18 3hlmB1 VAL 288 HG23 -0.22 0.00 -0.26 -0.04 0.95 0.43 3hlmB1 GLY 289 H 0.04 0.59 0.30 -0.55 8.43 8.81 3hlmB1 GLY 289 HA2 0.31 0.08 0.57 -0.51 4.01 4.46 3hlmB1 GLY 289 HA3 0.13 0.06 0.12 -0.51 4.01 3.81 3hlmB1 ALA 290 H 0.18 0.45 0.24 -0.55 8.40 8.73 3hlmB1 ALA 290 HA 0.22 0.23 0.66 -0.75 4.34 4.69 3hlmB1 ALA 290 HB3 0.11 0.01 -0.14 -0.04 1.41 1.35 3hlmB1 PHE 291 H 0.24 0.77 0.31 -0.55 8.34 9.10 3hlmB1 PHE 291 HA 0.01 0.34 1.23 -0.75 4.62 5.44 3hlmB1 PHE 291 HB2 0.07 -0.10 0.01 -0.04 3.15 3.09 3hlmB1 PHE 291 HB3 0.05 0.00 0.12 -0.04 3.06 3.18 3hlmB1 PHE 291 HD2 -0.02 -0.04 -0.17 -0.04 7.28 7.02 3hlmB1 PHE 291 HE2 -0.22 -0.00 -0.17 -0.04 7.38 6.95 3hlmB1 PHE 291 HZ 0.15 0.05 -0.09 -0.04 7.32 7.40 3hlmB1 THR 292 H -0.52 0.72 0.36 -0.55 8.28 8.29 3hlmB1 THR 292 HA -0.19 0.41 1.13 -0.75 4.39 4.98 3hlmB1 THR 292 HB -0.22 -0.02 0.08 -0.04 4.32 4.12 3hlmB1 THR 292 HG23 -0.09 -0.01 -0.32 -0.04 1.22 0.76 3hlmB1 VAL 293 H -0.22 0.59 0.30 -0.55 8.24 8.35 3hlmB1 VAL 293 HA -0.23 0.16 1.01 -0.75 4.13 4.30 3hlmB1 VAL 293 HB -0.14 -0.10 0.12 -0.04 2.12 1.97 3hlmB1 VAL 293 HG13 0.07 0.03 -0.25 -0.04 0.97 0.78 3hlmB1 VAL 293 HG23 -0.27 -0.01 -0.10 -0.04 0.95 0.54 3hlmB1 VAL 294 H -0.04 0.72 0.21 -0.55 8.24 8.57 3hlmB1 VAL 294 HA 0.05 0.07 0.84 -0.75 4.13 4.34 3hlmB1 VAL 294 HB -0.02 0.03 0.11 -0.04 2.12 2.20 3hlmB1 VAL 294 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.88 3hlmB1 VAL 294 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 3hlmB1 CYS 295 H 0.06 0.63 0.20 -0.55 8.50 8.83 3hlmB1 CYS 295 HA 0.07 0.25 0.88 -0.75 4.58 5.03 3hlmB1 CYS 295 HB2 0.02 0.02 -0.29 -0.04 2.97 2.68 3hlmB1 CYS 295 HB3 0.03 -0.23 -0.03 -0.04 2.97 2.70 3hlmB1 LYS 296 H 0.05 0.11 0.14 -0.55 8.42 8.16 3hlmB1 LYS 296 HA 0.03 0.14 0.22 -0.75 4.32 3.95 3hlmB1 LYS 296 HB2 0.04 0.05 0.13 -0.04 1.87 2.06 3hlmB1 LYS 296 HB3 0.03 -0.10 0.09 -0.04 1.79 1.77 3hlmB1 LYS 296 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 3hlmB1 LYS 296 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 3hlmB1 LYS 296 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 3hlmB1 LYS 296 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.53 3hlmB1 LYS 296 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 3hlmB1 LYS 296 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3hlmB1 ASP 297 H 0.02 0.07 -0.10 -0.55 8.40 7.84 3hlmB1 ASP 297 HA 0.01 0.23 0.48 -0.75 4.63 4.60 3hlmB1 ASP 297 HB2 0.00 -0.03 0.14 -0.04 2.71 2.79 3hlmB1 ASP 297 HB3 0.01 0.28 -0.23 -0.04 2.70 2.71 3hlmB1 ALA 298 H -0.01 0.26 0.08 -0.55 8.40 8.19 3hlmB1 ALA 298 HA -0.05 0.20 0.27 -0.75 4.34 4.01 3hlmB1 ALA 298 HB3 -0.03 0.06 0.07 -0.04 1.41 1.47 3hlmB1 GLU 299 H -0.01 0.08 -0.18 -0.55 8.60 7.94 3hlmB1 GLU 299 HA -0.02 0.12 0.44 -0.75 4.29 4.07 3hlmB1 GLU 299 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3hlmB1 GLU 299 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 3hlmB1 GLU 299 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 3hlmB1 GLU 299 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 3hlmB1 GLU 300 H -0.00 0.09 -0.18 -0.55 8.60 7.97 3hlmB1 GLU 300 HA 0.00 0.08 0.39 -0.75 4.29 4.01 3hlmB1 GLU 300 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 3hlmB1 GLU 300 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 3hlmB1 GLU 300 HG2 0.04 0.03 -0.19 -0.04 2.34 2.18 3hlmB1 GLU 300 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 3hlmB1 ALA 301 H -0.03 0.41 -0.30 -0.55 8.40 7.93 3hlmB1 ALA 301 HA -0.05 0.01 0.30 -0.75 4.34 3.85 3hlmB1 ALA 301 HB3 -0.11 0.06 -0.12 -0.04 1.41 1.21 3hlmB1 LYS 302 H -0.05 0.41 -0.31 -0.55 8.42 7.91 3hlmB1 LYS 302 HA -0.06 0.02 0.41 -0.75 4.32 3.93 3hlmB1 LYS 302 HB2 -0.03 0.21 0.19 -0.04 1.87 2.19 3hlmB1 LYS 302 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 3hlmB1 LYS 302 HG2 -0.06 -0.03 0.05 -0.04 1.46 1.39 3hlmB1 LYS 302 HG3 -0.04 0.09 0.09 -0.04 1.46 1.55 3hlmB1 LYS 302 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 3hlmB1 LYS 302 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 3hlmB1 LYS 302 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 3hlmB1 LYS 302 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 3hlmB1 ARG 303 H -0.03 0.33 -0.19 -0.55 8.46 8.01 3hlmB1 ARG 303 HA -0.02 0.03 0.37 -0.75 4.34 3.96 3hlmB1 ARG 303 HB2 -0.02 0.06 0.18 -0.04 1.90 2.08 3hlmB1 ARG 303 HB3 -0.03 0.01 0.02 -0.04 1.80 1.76 3hlmB1 ARG 303 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 3hlmB1 ARG 303 HG3 -0.01 0.09 0.03 -0.04 1.67 1.73 3hlmB1 ARG 303 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 3hlmB1 ARG 303 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3hlmB1 VAL 304 H -0.02 0.64 0.03 -0.55 8.24 8.34 3hlmB1 VAL 304 HA 0.00 0.04 0.40 -0.75 4.13 3.82 3hlmB1 VAL 304 HB -0.06 0.04 0.08 -0.04 2.12 2.14 3hlmB1 VAL 304 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.46 3hlmB1 VAL 304 HG23 0.09 0.03 -0.03 -0.04 0.95 0.99 3hlmB1 GLU 305 H -0.06 0.81 -0.21 -0.55 8.60 8.59 3hlmB1 GLU 305 HA -0.05 -0.04 0.45 -0.75 4.29 3.90 3hlmB1 GLU 305 HB2 -0.08 0.06 0.13 -0.04 2.09 2.16 3hlmB1 GLU 305 HB3 -0.05 0.10 0.14 -0.04 1.99 2.14 3hlmB1 GLU 305 HG2 -0.02 -0.06 -0.13 -0.04 2.34 2.09 3hlmB1 GLU 305 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.23 3hlmB1 SER 306 H -0.02 0.61 -0.11 -0.55 8.46 8.38 3hlmB1 SER 306 HA 0.00 -0.05 0.40 -0.75 4.49 4.09 3hlmB1 SER 306 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 3hlmB1 SER 306 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 3hlmB1 GLN 307 H 0.01 0.47 -0.27 -0.55 8.47 8.14 3hlmB1 GLN 307 HA 0.12 0.04 0.32 -0.75 4.36 4.09 3hlmB1 GLN 307 HB2 0.05 0.07 0.06 -0.04 2.15 2.29 3hlmB1 GLN 307 HB3 0.21 0.01 0.01 -0.04 2.02 2.21 3hlmB1 GLN 307 HG2 -0.05 0.09 0.03 -0.04 2.40 2.42 3hlmB1 GLN 307 HG3 -0.43 -0.00 -0.03 -0.04 2.39 1.89 3hlmB1 GLN 307 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.97 3hlmB1 GLN 307 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3hlmB1 LEU 308 H 0.04 0.52 -0.15 -0.55 8.37 8.23 3hlmB1 LEU 308 HA 0.14 0.07 0.52 -0.75 4.35 4.32 3hlmB1 LEU 308 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 3hlmB1 LEU 308 HB3 0.04 -0.07 -0.06 -0.04 1.64 1.51 3hlmB1 LEU 308 HG -0.33 0.10 -0.06 -0.04 1.64 1.30 3hlmB1 LEU 308 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 3hlmB1 LEU 308 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3hlmB1 LYS 309 H 0.03 0.60 -0.13 -0.55 8.42 8.36 3hlmB1 LYS 309 HA -0.00 -0.02 0.45 -0.75 4.32 3.99 3hlmB1 LYS 309 HB2 0.01 0.18 0.22 -0.04 1.87 2.24 3hlmB1 LYS 309 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 3hlmB1 LYS 309 HG2 -0.00 -0.17 0.04 -0.04 1.46 1.28 3hlmB1 LYS 309 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 3hlmB1 LYS 309 HD2 -0.00 -0.07 -0.00 -0.04 1.69 1.57 3hlmB1 LYS 309 HD3 -0.01 0.14 -0.09 -0.04 1.68 1.69 3hlmB1 LYS 309 HE2 -0.01 0.06 0.03 -0.04 2.99 3.03 3hlmB1 LYS 309 HE3 -0.01 -0.11 0.05 -0.04 2.99 2.89 3hlmB1 ILE 310 H 0.05 0.51 -0.13 -0.55 8.25 8.14 3hlmB1 ILE 310 HA 0.01 -0.04 0.26 -0.75 4.18 3.66 3hlmB1 ILE 310 HB 0.11 0.10 0.15 -0.04 1.89 2.20 3hlmB1 ILE 310 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 3hlmB1 ILE 310 HG13 0.04 0.08 0.09 -0.04 1.21 1.38 3hlmB1 ILE 310 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.86 3hlmB1 ILE 310 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.83 3hlmB1 LEU 311 H 0.08 0.26 -0.54 -0.55 8.37 7.62 3hlmB1 LEU 311 HA 0.02 0.11 0.61 -0.75 4.35 4.34 3hlmB1 LEU 311 HB2 0.16 0.18 0.19 -0.04 1.64 2.13 3hlmB1 LEU 311 HB3 0.07 -0.05 -0.07 -0.04 1.64 1.54 3hlmB1 LEU 311 HG 0.11 -0.06 -0.11 -0.04 1.64 1.55 3hlmB1 LEU 311 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 3hlmB1 LEU 311 HD23 0.39 0.03 -0.14 -0.04 0.89 1.13 3hlmB1 ILE 312 H -0.03 0.60 0.02 -0.55 8.25 8.29 3hlmB1 ILE 312 HA -0.25 -0.04 0.43 -0.75 4.18 3.56 3hlmB1 ILE 312 HB -0.10 0.10 0.17 -0.04 1.89 2.01 3hlmB1 ILE 312 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 3hlmB1 ILE 312 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.12 3hlmB1 ILE 312 HG23 -0.48 0.01 -0.24 -0.04 0.93 0.18 3hlmB1 ILE 312 HD13 0.06 0.01 -0.20 -0.04 0.88 0.70 3hlmB1 ARG 313 H -0.11 0.65 -0.02 -0.55 8.46 8.43 3hlmB1 ARG 313 HA -0.17 -0.05 0.34 -0.75 4.34 3.70 3hlmB1 ARG 313 HB2 -0.08 -0.01 0.13 -0.04 1.90 1.91 3hlmB1 ARG 313 HB3 -0.06 0.11 0.06 -0.04 1.80 1.87 3hlmB1 ARG 313 HG2 -0.06 0.02 -0.11 -0.04 1.67 1.47 3hlmB1 ARG 313 HG3 -0.09 -0.07 0.13 -0.04 1.67 1.59 3hlmB1 ARG 313 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.12 3hlmB1 ARG 313 HD3 -0.05 0.01 0.00 -0.04 3.22 3.14 3hlmB1 PRO 314 HA -0.06 0.07 0.66 -0.51 4.44 4.60 3hlmB1 PRO 314 HB2 -0.04 0.06 -0.04 -0.04 2.28 2.22 3hlmB1 PRO 314 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 3hlmB1 PRO 314 HG2 -0.03 0.10 0.07 -0.04 2.03 2.14 3hlmB1 PRO 314 HG3 -0.04 -0.08 -0.00 -0.04 2.03 1.87 3hlmB1 PRO 314 HD2 -0.06 0.28 -0.39 -0.04 3.68 3.46 3hlmB1 PRO 314 HD3 -0.06 0.02 -0.06 -0.04 3.65 3.52 3hlmB1 LEU 315 H -0.19 0.58 -0.19 -0.55 8.37 8.02 3hlmB1 LEU 315 HA -0.02 0.11 0.83 -0.75 4.35 4.52 3hlmB1 LEU 315 HB2 -0.32 0.11 0.24 -0.04 1.64 1.63 3hlmB1 LEU 315 HB3 0.11 -0.13 -0.00 -0.04 1.64 1.58 3hlmB1 LEU 315 HG -0.04 0.11 -0.02 -0.04 1.64 1.65 3hlmB1 LEU 315 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 3hlmB1 LEU 315 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 3hlmB1 TYR 316 H -0.55 0.38 0.09 -0.55 8.29 7.65 3hlmB1 TYR 316 HA -0.01 0.15 0.61 -0.75 4.56 4.56 3hlmB1 TYR 316 HB2 -0.00 -0.02 0.17 -0.04 3.06 3.17 3hlmB1 TYR 316 HB3 -0.00 0.06 -0.17 -0.04 2.98 2.82 3hlmB1 TYR 316 HD2 -0.00 0.07 -0.29 -0.04 7.15 6.89 3hlmB1 TYR 316 HE2 0.01 -0.00 -0.23 -0.04 6.85 6.59 3hlmB1 SER 317 H -0.19 0.38 0.06 -0.55 8.46 8.16 3hlmB1 SER 317 HA -0.13 0.04 0.49 -0.75 4.49 4.13 3hlmB1 SER 317 HB2 -0.03 0.12 0.07 -0.04 3.95 4.07 3hlmB1 SER 317 HB3 -0.15 -0.07 -0.03 -0.04 3.93 3.64 3hlmB1 ASN 318 H 0.19 0.77 0.20 -0.55 8.53 9.14 3hlmB1 ASN 318 HA 0.13 0.18 0.48 -0.75 4.76 4.80 3hlmB1 ASN 318 HB2 0.08 0.03 -0.06 -0.04 2.88 2.89 3hlmB1 ASN 318 HB3 -0.01 0.03 -0.19 -0.04 2.79 2.58 3hlmB1 ASN 318 HD21 -0.67 -0.06 -0.07 -0.04 7.03 6.19 3hlmB1 ASN 318 HD22 -0.27 0.04 -0.21 -0.04 7.74 7.27 3hlmB1 PRO 319 HA -0.04 0.17 0.57 -0.51 4.44 4.63 3hlmB1 PRO 319 HB2 -0.04 0.02 -0.09 -0.04 2.28 2.13 3hlmB1 PRO 319 HB3 0.04 0.01 -0.14 -0.04 2.02 1.89 3hlmB1 PRO 319 HG2 0.04 -0.16 -0.02 -0.04 2.03 1.85 3hlmB1 PRO 319 HG3 0.12 0.19 -0.14 -0.04 2.03 2.16 3hlmB1 PRO 319 HD2 0.09 0.04 0.11 -0.04 3.68 3.87 3hlmB1 PRO 319 HD3 0.16 0.39 0.14 -0.04 3.65 4.29 3hlmB1 PRO 320 HA -0.02 0.08 0.47 -0.51 4.44 4.46 3hlmB1 PRO 320 HB2 -0.07 -0.11 0.07 -0.04 2.28 2.12 3hlmB1 PRO 320 HB3 -0.05 0.08 0.16 -0.04 2.02 2.16 3hlmB1 PRO 320 HG2 -0.12 0.08 0.18 -0.04 2.03 2.13 3hlmB1 PRO 320 HG3 -0.10 0.07 0.14 -0.04 2.03 2.10 3hlmB1 PRO 320 HD2 -0.15 0.07 0.16 -0.04 3.68 3.72 3hlmB1 PRO 320 HD3 -0.15 0.20 0.21 -0.04 3.65 3.88 3hlmB1 LEU 321 H -0.04 0.17 0.20 -0.55 8.37 8.16 3hlmB1 LEU 321 HA -0.07 0.10 0.41 -0.75 4.35 4.04 3hlmB1 LEU 321 HB2 -0.04 0.00 0.19 -0.04 1.64 1.75 3hlmB1 LEU 321 HB3 -0.05 0.01 -0.14 -0.04 1.64 1.42 3hlmB1 LEU 321 HG -0.01 0.09 -0.02 -0.04 1.64 1.67 3hlmB1 LEU 321 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 3hlmB1 LEU 321 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 3hlmB1 ASN 322 H -0.07 0.14 0.03 -0.55 8.53 8.09 3hlmB1 ASN 322 HA -0.08 0.12 0.18 -0.75 4.76 4.23 3hlmB1 ASN 322 HB2 -0.05 0.06 0.12 -0.04 2.88 2.97 3hlmB1 ASN 322 HB3 -0.07 0.01 0.14 -0.04 2.79 2.83 3hlmB1 ASN 322 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 3hlmB1 ASN 322 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.66 3hlmB1 GLY 323 H -0.13 0.21 -0.14 -0.55 8.43 7.82 3hlmB1 GLY 323 HA2 -0.16 0.06 0.40 -0.51 4.01 3.81 3hlmB1 GLY 323 HA3 -0.18 0.07 0.16 -0.51 4.01 3.55 3hlmB1 ALA 324 H -0.29 0.25 -0.25 -0.55 8.40 7.56 3hlmB1 ALA 324 HA -0.81 -0.02 0.50 -0.75 4.34 3.26 3hlmB1 ALA 324 HB3 -0.43 0.03 0.09 -0.04 1.41 1.07 3hlmB1 ARG 325 H -0.16 0.78 -0.11 -0.55 8.46 8.41 3hlmB1 ARG 325 HA -0.09 -0.03 0.50 -0.75 4.34 3.97 3hlmB1 ARG 325 HB2 -0.09 0.16 0.14 -0.04 1.90 2.07 3hlmB1 ARG 325 HB3 -0.07 -0.02 -0.04 -0.04 1.80 1.63 3hlmB1 ARG 325 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.55 3hlmB1 ARG 325 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.54 3hlmB1 ARG 325 HD2 -0.06 -0.05 -0.15 -0.04 3.22 2.93 3hlmB1 ARG 325 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.10 3hlmB1 ILE 326 H -0.15 0.54 -0.10 -0.55 8.25 8.00 3hlmB1 ILE 326 HA -0.11 0.03 0.29 -0.75 4.18 3.63 3hlmB1 ILE 326 HB -0.17 0.09 0.19 -0.04 1.89 1.96 3hlmB1 ILE 326 HG12 -0.09 -0.03 0.02 -0.04 1.49 1.34 3hlmB1 ILE 326 HG13 -0.09 0.06 0.03 -0.04 1.21 1.17 3hlmB1 ILE 326 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.54 3hlmB1 ILE 326 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.69 3hlmB1 ALA 327 H -0.26 0.49 -0.21 -0.55 8.40 7.88 3hlmB1 ALA 327 HA -0.34 0.01 0.15 -0.75 4.34 3.41 3hlmB1 ALA 327 HB3 -0.41 0.00 0.04 -0.04 1.41 1.00 3hlmB1 ALA 328 H -0.09 0.63 -0.13 -0.55 8.40 8.27 3hlmB1 ALA 328 HA -0.02 0.01 0.23 -0.75 4.34 3.81 3hlmB1 ALA 328 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.34 3hlmB1 THR 329 H -0.08 0.54 -0.30 -0.55 8.28 7.89 3hlmB1 THR 329 HA -0.04 0.01 0.33 -0.75 4.39 3.94 3hlmB1 THR 329 HB -0.07 -0.01 0.08 -0.04 4.32 4.28 3hlmB1 THR 329 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 3hlmB1 ILE 330 H -0.14 0.58 -0.05 -0.55 8.25 8.09 3hlmB1 ILE 330 HA -0.05 -0.07 0.44 -0.75 4.18 3.75 3hlmB1 ILE 330 HB -0.37 0.08 0.13 -0.04 1.89 1.68 3hlmB1 ILE 330 HG12 -0.08 -0.05 0.00 -0.04 1.49 1.32 3hlmB1 ILE 330 HG13 -0.16 0.22 0.11 -0.04 1.21 1.34 3hlmB1 ILE 330 HG23 -0.24 -0.02 -0.20 -0.04 0.93 0.43 3hlmB1 ILE 330 HD13 -0.21 -0.03 -0.18 -0.04 0.88 0.42 3hlmB1 LEU 331 H -0.17 0.77 -0.03 -0.55 8.37 8.39 3hlmB1 LEU 331 HA -0.01 -0.03 0.14 -0.75 4.35 3.69 3hlmB1 LEU 331 HB2 -0.08 0.04 -0.00 -0.04 1.64 1.55 3hlmB1 LEU 331 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 3hlmB1 LEU 331 HG -0.35 0.03 0.01 -0.04 1.64 1.28 3hlmB1 LEU 331 HD13 -0.11 -0.03 -0.26 -0.04 0.93 0.49 3hlmB1 LEU 331 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3hlmB1 THR 332 H -0.04 0.49 -0.40 -0.55 8.28 7.78 3hlmB1 THR 332 HA -0.00 0.15 0.83 -0.75 4.39 4.62 3hlmB1 THR 332 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 3hlmB1 THR 332 HG23 -0.01 -0.04 -0.04 -0.04 1.22 1.09 3hlmB1 SER 333 H -0.00 0.46 -0.10 -0.55 8.46 8.27 3hlmB1 SER 333 HA 0.01 0.21 0.94 -0.75 4.49 4.89 3hlmB1 SER 333 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 3hlmB1 SER 333 HB3 0.00 0.21 0.25 -0.04 3.93 4.35 3hlmB1 PRO 334 HA 0.04 0.10 0.42 -0.51 4.44 4.49 3hlmB1 PRO 334 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 3hlmB1 PRO 334 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 3hlmB1 PRO 334 HG2 0.01 0.03 0.09 -0.04 2.03 2.13 3hlmB1 PRO 334 HG3 0.02 0.08 0.04 -0.04 2.03 2.14 3hlmB1 PRO 334 HD2 0.01 0.03 0.26 -0.04 3.68 3.94 3hlmB1 PRO 334 HD3 0.01 0.50 0.20 -0.04 3.65 4.33 3hlmB1 ASP 335 H 0.03 0.11 -0.25 -0.55 8.40 7.74 3hlmB1 ASP 335 HA 0.03 0.15 0.75 -0.75 4.63 4.81 3hlmB1 ASP 335 HB2 0.02 -0.00 0.11 -0.04 2.71 2.79 3hlmB1 ASP 335 HB3 0.03 0.03 -0.04 -0.04 2.70 2.67 3hlmB1 LEU 336 H 0.04 0.13 -0.01 -0.55 8.37 7.98 3hlmB1 LEU 336 HA 0.07 -0.00 0.48 -0.75 4.35 4.14 3hlmB1 LEU 336 HB2 0.03 0.23 0.19 -0.04 1.64 2.05 3hlmB1 LEU 336 HB3 0.05 -0.06 0.07 -0.04 1.64 1.65 3hlmB1 LEU 336 HG 0.02 -0.06 0.05 -0.04 1.64 1.62 3hlmB1 LEU 336 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 3hlmB1 LEU 336 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 3hlmB1 ARG 337 H 0.09 0.63 -0.25 -0.55 8.46 8.38 3hlmB1 ARG 337 HA 0.35 -0.03 0.27 -0.75 4.34 4.17 3hlmB1 ARG 337 HB2 0.11 0.29 0.00 -0.04 1.90 2.27 3hlmB1 ARG 337 HB3 0.11 -0.01 0.07 -0.04 1.80 1.92 3hlmB1 ARG 337 HG2 0.21 -0.08 -0.23 -0.04 1.67 1.53 3hlmB1 ARG 337 HG3 0.35 -0.08 -0.06 -0.04 1.67 1.84 3hlmB1 ARG 337 HD2 0.10 0.31 -0.01 -0.04 3.22 3.58 3hlmB1 ARG 337 HD3 0.09 -0.03 -0.07 -0.04 3.22 3.16 3hlmB1 LYS 338 H 0.09 0.46 -0.12 -0.55 8.42 8.30 3hlmB1 LYS 338 HA 0.04 0.00 0.50 -0.75 4.32 4.11 3hlmB1 LYS 338 HB2 0.03 0.04 0.17 -0.04 1.87 2.07 3hlmB1 LYS 338 HB3 0.04 0.14 0.20 -0.04 1.79 2.13 3hlmB1 LYS 338 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.17 3hlmB1 LYS 338 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 3hlmB1 LYS 338 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 3hlmB1 LYS 338 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3hlmB1 LYS 338 HE2 0.02 0.06 0.04 -0.04 2.99 3.07 3hlmB1 LYS 338 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3hlmB1 GLN 339 H 0.09 0.45 -0.20 -0.55 8.47 8.25 3hlmB1 GLN 339 HA 0.04 0.02 0.38 -0.75 4.36 4.05 3hlmB1 GLN 339 HB2 0.05 0.03 0.10 -0.04 2.15 2.30 3hlmB1 GLN 339 HB3 0.09 0.05 0.18 -0.04 2.02 2.31 3hlmB1 GLN 339 HG2 0.09 -0.07 -0.21 -0.04 2.40 2.17 3hlmB1 GLN 339 HG3 0.06 0.01 0.03 -0.04 2.39 2.44 3hlmB1 GLN 339 HE21 0.04 0.04 -0.15 -0.04 6.97 6.86 3hlmB1 GLN 339 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.60 3hlmB1 TRP 340 H 0.28 0.85 -0.03 -0.55 7.97 8.52 3hlmB1 TRP 340 HA 0.01 -0.12 0.41 -0.75 4.62 4.18 3hlmB1 TRP 340 HB2 0.01 -0.09 0.08 -0.04 3.23 3.19 3hlmB1 TRP 340 HB3 0.02 0.18 0.16 -0.04 3.23 3.55 3hlmB1 TRP 340 HD1 0.02 -0.11 0.07 -0.04 7.22 7.16 3hlmB1 TRP 340 HE1 0.05 0.43 -0.01 -0.04 10.20 10.62 3hlmB1 TRP 340 HE3 0.03 0.12 -0.01 -0.04 7.59 7.68 3hlmB1 TRP 340 HZ2 0.06 -0.01 -0.13 -0.04 7.44 7.33 3hlmB1 TRP 340 HZ3 0.04 0.02 -0.06 -0.04 7.13 7.09 3hlmB1 TRP 340 HH2 0.06 -0.01 -0.08 -0.04 7.19 7.12 3hlmB1 LEU 341 H -0.03 0.67 -0.09 -0.55 8.37 8.37 3hlmB1 LEU 341 HA -0.86 -0.04 0.52 -0.75 4.35 3.22 3hlmB1 LEU 341 HB2 -0.13 0.19 0.21 -0.04 1.64 1.87 3hlmB1 LEU 341 HB3 -0.24 -0.07 0.07 -0.04 1.64 1.37 3hlmB1 LEU 341 HG -0.14 0.21 0.07 -0.04 1.64 1.73 3hlmB1 LEU 341 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 3hlmB1 LEU 341 HD23 -0.90 -0.04 0.01 -0.04 0.89 -0.08 3hlmB1 GLN 342 H -0.07 0.53 -0.16 -0.55 8.47 8.22 3hlmB1 GLN 342 HA -0.09 0.03 0.51 -0.75 4.36 4.06 3hlmB1 GLN 342 HB2 -0.01 0.16 0.22 -0.04 2.15 2.48 3hlmB1 GLN 342 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 3hlmB1 GLN 342 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.35 3hlmB1 GLN 342 HG3 -0.04 0.04 0.08 -0.04 2.39 2.43 3hlmB1 GLN 342 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 3hlmB1 GLN 342 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 3hlmB1 GLU 343 H -0.03 0.45 -0.01 -0.55 8.60 8.47 3hlmB1 GLU 343 HA 0.03 0.03 0.46 -0.75 4.29 4.06 3hlmB1 GLU 343 HB2 0.12 0.05 0.05 -0.04 2.09 2.27 3hlmB1 GLU 343 HB3 0.19 -0.03 0.11 -0.04 1.99 2.22 3hlmB1 GLU 343 HG2 0.07 0.00 0.08 -0.04 2.34 2.46 3hlmB1 GLU 343 HG3 0.09 0.22 0.15 -0.04 2.34 2.76 3hlmB1 VAL 344 H -0.26 0.61 -0.09 -0.55 8.24 7.95 3hlmB1 VAL 344 HA -0.10 -0.00 0.56 -0.75 4.13 3.83 3hlmB1 VAL 344 HB -0.66 0.13 0.27 -0.04 2.12 1.82 3hlmB1 VAL 344 HG13 -0.29 -0.03 -0.16 -0.04 0.97 0.46 3hlmB1 VAL 344 HG23 -0.27 -0.05 0.12 -0.04 0.95 0.71 3hlmB1 LYS 345 H -0.21 0.90 0.11 -0.55 8.42 8.67 3hlmB1 LYS 345 HA -0.14 -0.08 0.53 -0.75 4.32 3.88 3hlmB1 LYS 345 HB2 -0.12 0.07 0.26 -0.04 1.87 2.03 3hlmB1 LYS 345 HB3 -0.09 0.15 0.22 -0.04 1.79 2.03 3hlmB1 LYS 345 HG2 -0.07 -0.04 -0.09 -0.04 1.46 1.22 3hlmB1 LYS 345 HG3 -0.09 -0.04 0.19 -0.04 1.46 1.48 3hlmB1 LYS 345 HD2 -0.08 0.05 0.10 -0.04 1.69 1.72 3hlmB1 LYS 345 HD3 -0.06 -0.03 0.05 -0.04 1.68 1.60 3hlmB1 LYS 345 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.92 3hlmB1 LYS 345 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 3hlmB1 GLY 346 H -0.08 0.40 -0.36 -0.55 8.43 7.84 3hlmB1 GLY 346 HA2 -0.07 -0.00 0.50 -0.51 4.01 3.93 3hlmB1 GLY 346 HA3 -0.05 0.02 0.32 -0.51 4.01 3.79 3hlmB1 MET 347 H -0.15 0.49 -0.03 -0.55 8.47 8.23 3hlmB1 MET 347 HA -0.23 0.00 0.54 -0.75 4.52 4.09 3hlmB1 MET 347 HB2 -0.30 0.13 0.29 -0.04 2.15 2.24 3hlmB1 MET 347 HB3 -0.76 -0.06 0.04 -0.04 2.03 1.21 3hlmB1 MET 347 HG2 -1.18 -0.04 0.03 -0.04 2.63 1.40 3hlmB1 MET 347 HG3 -0.17 0.11 0.07 -0.04 2.56 2.52 3hlmB1 MET 347 HE3 0.11 0.03 -0.05 -0.04 2.10 2.14 3hlmB1 ALA 348 H -0.28 0.55 -0.01 -0.55 8.40 8.12 3hlmB1 ALA 348 HA -0.36 0.09 0.40 -0.75 4.34 3.72 3hlmB1 ALA 348 HB3 -0.18 0.01 -0.20 -0.04 1.41 1.01 3hlmB1 ASP 349 H -0.12 0.53 -0.17 -0.55 8.40 8.10 3hlmB1 ASP 349 HA -0.07 -0.00 0.42 -0.75 4.63 4.22 3hlmB1 ASP 349 HB2 -0.06 0.07 0.14 -0.04 2.71 2.81 3hlmB1 ASP 349 HB3 -0.05 -0.08 0.05 -0.04 2.70 2.58 3hlmB1 ARG 350 H -0.07 0.51 -0.23 -0.55 8.46 8.12 3hlmB1 ARG 350 HA -0.03 -0.01 0.51 -0.75 4.34 4.05 3hlmB1 ARG 350 HB2 -0.00 0.00 0.18 -0.04 1.90 2.04 3hlmB1 ARG 350 HB3 0.07 0.12 0.18 -0.04 1.80 2.13 3hlmB1 ARG 350 HG2 -0.01 0.06 -0.15 -0.04 1.67 1.53 3hlmB1 ARG 350 HG3 -0.02 -0.09 0.10 -0.04 1.67 1.62 3hlmB1 ARG 350 HD2 -0.04 -0.15 0.06 -0.04 3.22 3.05 3hlmB1 ARG 350 HD3 0.04 -0.01 0.07 -0.04 3.22 3.28 3hlmB1 ILE 351 H -0.07 0.51 -0.13 -0.55 8.25 8.01 3hlmB1 ILE 351 HA -0.03 0.05 0.43 -0.75 4.18 3.88 3hlmB1 ILE 351 HB -0.15 0.17 0.18 -0.04 1.89 2.04 3hlmB1 ILE 351 HG12 0.02 0.14 0.05 -0.04 1.49 1.66 3hlmB1 ILE 351 HG13 -0.16 -0.10 -0.08 -0.04 1.21 0.83 3hlmB1 ILE 351 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.55 3hlmB1 ILE 351 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 3hlmB1 ILE 352 H -0.08 0.68 0.08 -0.55 8.25 8.38 3hlmB1 ILE 352 HA -0.03 0.08 0.56 -0.75 4.18 4.03 3hlmB1 ILE 352 HB -0.05 0.03 0.20 -0.04 1.89 2.03 3hlmB1 ILE 352 HG12 -0.04 0.02 0.14 -0.04 1.49 1.57 3hlmB1 ILE 352 HG13 -0.08 0.26 0.14 -0.04 1.21 1.50 3hlmB1 ILE 352 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.83 3hlmB1 ILE 352 HD13 -0.05 -0.03 0.05 -0.04 0.88 0.80 3hlmB1 SER 353 H -0.04 0.67 -0.20 -0.55 8.46 8.34 3hlmB1 SER 353 HA -0.03 -0.06 0.33 -0.75 4.49 3.97 3hlmB1 SER 353 HB2 -0.03 0.07 0.17 -0.04 3.95 4.11 3hlmB1 SER 353 HB3 -0.03 0.15 0.19 -0.04 3.93 4.19 3hlmB1 MET 354 H -0.03 0.56 -0.14 -0.55 8.47 8.32 3hlmB1 MET 354 HA -0.03 -0.08 0.37 -0.75 4.52 4.02 3hlmB1 MET 354 HB2 -0.03 0.16 0.14 -0.04 2.15 2.38 3hlmB1 MET 354 HB3 -0.03 -0.09 -0.01 -0.04 2.03 1.85 3hlmB1 MET 354 HG2 -0.03 0.23 0.08 -0.04 2.63 2.87 3hlmB1 MET 354 HG3 -0.04 0.24 -0.03 -0.04 2.56 2.70 3hlmB1 MET 354 HE3 -0.03 -0.03 -0.14 -0.04 2.10 1.87 3hlmB1 ARG 355 H -0.03 0.57 -0.21 -0.55 8.46 8.23 3hlmB1 ARG 355 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 3hlmB1 ARG 355 HB2 -0.02 0.11 0.26 -0.04 1.90 2.21 3hlmB1 ARG 355 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 3hlmB1 ARG 355 HG2 0.01 -0.07 0.01 -0.04 1.67 1.57 3hlmB1 ARG 355 HG3 -0.01 0.03 0.03 -0.04 1.67 1.67 3hlmB1 ARG 355 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.05 3hlmB1 ARG 355 HD3 0.01 0.21 0.07 -0.04 3.22 3.48 3hlmB1 THR 356 H -0.03 0.71 0.01 -0.55 8.28 8.42 3hlmB1 THR 356 HA -0.02 -0.00 0.28 -0.75 4.39 3.88 3hlmB1 THR 356 HB -0.02 -0.07 0.08 -0.04 4.32 4.27 3hlmB1 THR 356 HG23 -0.02 0.15 0.01 -0.04 1.22 1.32 3hlmB1 GLN 357 H -0.04 0.61 -0.14 -0.55 8.47 8.36 3hlmB1 GLN 357 HA -0.04 -0.01 0.58 -0.75 4.36 4.14 3hlmB1 GLN 357 HB2 -0.03 0.15 0.07 -0.04 2.15 2.30 3hlmB1 GLN 357 HB3 -0.03 -0.09 0.02 -0.04 2.02 1.87 3hlmB1 GLN 357 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.29 3hlmB1 GLN 357 HG3 -0.03 0.13 0.08 -0.04 2.39 2.53 3hlmB1 GLN 357 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.81 3hlmB1 GLN 357 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 3hlmB1 LEU 358 H -0.06 0.58 -0.28 -0.55 8.37 8.06 3hlmB1 LEU 358 HA -0.11 0.01 0.45 -0.75 4.35 3.94 3hlmB1 LEU 358 HB2 -0.09 -0.04 0.07 -0.04 1.64 1.54 3hlmB1 LEU 358 HB3 -0.10 0.15 0.13 -0.04 1.64 1.78 3hlmB1 LEU 358 HG -0.27 0.00 -0.17 -0.04 1.64 1.16 3hlmB1 LEU 358 HD13 -0.20 -0.02 -0.05 -0.04 0.93 0.63 3hlmB1 LEU 358 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 3hlmB1 VAL 359 H -0.08 0.46 -0.22 -0.55 8.24 7.85 3hlmB1 VAL 359 HA -0.17 0.06 0.55 -0.75 4.13 3.82 3hlmB1 VAL 359 HB -0.03 0.09 0.12 -0.04 2.12 2.25 3hlmB1 VAL 359 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 3hlmB1 VAL 359 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.92 3hlmB1 SER 360 H -0.05 0.72 0.10 -0.55 8.46 8.68 3hlmB1 SER 360 HA -0.03 -0.00 0.48 -0.75 4.49 4.19 3hlmB1 SER 360 HB2 -0.03 0.21 0.28 -0.04 3.95 4.37 3hlmB1 SER 360 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 3hlmB1 ASN 361 H -0.07 0.65 -0.23 -0.55 8.53 8.33 3hlmB1 ASN 361 HA -0.05 -0.01 0.24 -0.75 4.76 4.19 3hlmB1 ASN 361 HB2 -0.09 0.15 0.05 -0.04 2.88 2.96 3hlmB1 ASN 361 HB3 -0.05 -0.03 -0.02 -0.04 2.79 2.65 3hlmB1 ASN 361 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 3hlmB1 ASN 361 HD22 -0.03 -0.02 -0.21 -0.04 7.74 7.45 3hlmB1 LEU 362 H -0.15 0.32 -0.45 -0.55 8.37 7.53 3hlmB1 LEU 362 HA -0.17 0.11 0.55 -0.75 4.35 4.09 3hlmB1 LEU 362 HB2 -0.34 0.12 0.18 -0.04 1.64 1.55 3hlmB1 LEU 362 HB3 -0.30 -0.04 -0.04 -0.04 1.64 1.22 3hlmB1 LEU 362 HG -0.39 -0.01 0.07 -0.04 1.64 1.26 3hlmB1 LEU 362 HD13 -1.45 0.00 -0.04 -0.04 0.93 -0.60 3hlmB1 LEU 362 HD23 -0.34 -0.01 -0.01 -0.04 0.89 0.48 3hlmB1 LYS 363 H -0.05 0.44 -0.13 -0.55 8.42 8.12 3hlmB1 LYS 363 HA -0.00 0.14 0.56 -0.75 4.32 4.27 3hlmB1 LYS 363 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3hlmB1 LYS 363 HB3 -0.01 0.06 0.11 -0.04 1.79 1.90 3hlmB1 LYS 363 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 3hlmB1 LYS 363 HG3 0.02 0.06 0.07 -0.04 1.46 1.56 3hlmB1 LYS 363 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3hlmB1 LYS 363 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3hlmB1 LYS 363 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 3hlmB1 LYS 363 HE3 0.04 0.15 -0.02 -0.04 2.99 3.12 3hlmB1 LYS 364 H -0.05 0.40 -0.09 -0.55 8.42 8.13 3hlmB1 LYS 364 HA -0.03 0.06 0.47 -0.75 4.32 4.07 3hlmB1 LYS 364 HB2 -0.03 0.05 0.07 -0.04 1.87 1.93 3hlmB1 LYS 364 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 3hlmB1 LYS 364 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 3hlmB1 LYS 364 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 3hlmB1 LYS 364 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 3hlmB1 LYS 364 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 3hlmB1 LYS 364 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 3hlmB1 LYS 364 HE3 -0.02 0.05 -0.14 -0.04 2.99 2.84 3hlmB1 GLU 365 H -0.09 0.26 -0.55 -0.55 8.60 7.67 3hlmB1 GLU 365 HA -0.01 0.05 0.62 -0.75 4.29 4.20 3hlmB1 GLU 365 HB2 -0.15 0.08 0.07 -0.04 2.09 2.05 3hlmB1 GLU 365 HB3 -0.07 -0.06 0.09 -0.04 1.99 1.91 3hlmB1 GLU 365 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 3hlmB1 GLU 365 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13 3hlmB1 GLY 366 H -0.08 0.12 -0.96 -0.55 8.43 6.96 3hlmB1 GLY 366 HA2 -0.08 0.23 0.33 -0.51 4.01 3.98 3hlmB1 GLY 366 HA3 -0.07 -0.09 0.39 -0.51 4.01 3.73 3hlmB1 SER 367 H -0.22 0.60 0.02 -0.55 8.46 8.30 3hlmB1 SER 367 HA -0.14 0.07 0.78 -0.75 4.49 4.44 3hlmB1 SER 367 HB2 -0.05 0.12 0.08 -0.04 3.95 4.06 3hlmB1 SER 367 HB3 0.31 0.01 -0.13 -0.04 3.93 4.08 3hlmB1 SER 368 H -0.18 0.09 0.16 -0.55 8.46 7.97 3hlmB1 SER 368 HA -0.04 0.23 0.77 -0.75 4.49 4.69 3hlmB1 SER 368 HB2 -0.08 -0.05 0.05 -0.04 3.95 3.83 3hlmB1 SER 368 HB3 -0.06 0.03 0.02 -0.04 3.93 3.89 3hlmB1 HIS 369 H -0.33 0.01 -0.01 -0.55 8.41 7.54 3hlmB1 HIS 369 HA -0.18 -0.01 0.48 -0.75 4.63 4.17 3hlmB1 HIS 369 HB2 -0.56 0.01 -0.01 -0.04 3.26 2.66 3hlmB1 HIS 369 HB3 -0.67 0.09 0.05 -0.04 3.20 2.62 3hlmB1 HIS 369 HD2 0.15 0.01 0.02 -0.04 6.97 7.11 3hlmB1 HIS 369 HE1 -0.02 -0.02 0.05 -0.04 7.75 7.72 3hlmB1 ASN 370 H -0.12 0.08 0.19 -0.55 8.53 8.14 3hlmB1 ASN 370 HA -0.02 0.09 0.59 -0.75 4.76 4.66 3hlmB1 ASN 370 HB2 -0.04 0.07 0.17 -0.04 2.88 3.04 3hlmB1 ASN 370 HB3 -0.07 0.03 0.15 -0.04 2.79 2.86 3hlmB1 ASN 370 HD21 0.02 -0.02 0.03 -0.04 7.03 7.03 3hlmB1 ASN 370 HD22 -0.01 0.05 0.04 -0.04 7.74 7.79 3hlmB1 TRP 371 H 0.16 0.16 0.08 -0.55 7.97 7.82 3hlmB1 TRP 371 HA -0.15 0.25 0.74 -0.75 4.62 4.70 3hlmB1 TRP 371 HB2 -0.08 0.01 0.06 -0.04 3.23 3.19 3hlmB1 TRP 371 HB3 -0.22 -0.03 0.18 -0.04 3.23 3.11 3hlmB1 TRP 371 HD1 -0.00 0.02 -0.18 -0.04 7.22 7.02 3hlmB1 TRP 371 HE1 0.05 -0.04 -0.15 -0.04 10.20 10.02 3hlmB1 TRP 371 HE3 -0.04 -0.06 0.06 -0.04 7.59 7.51 3hlmB1 TRP 371 HZ2 0.18 0.01 -0.09 -0.04 7.44 7.49 3hlmB1 TRP 371 HZ3 0.13 0.03 -0.01 -0.04 7.13 7.24 3hlmB1 TRP 371 HH2 0.07 -0.02 -0.07 -0.04 7.19 7.12 3hlmB1 GLN 372 H 0.10 0.14 0.05 -0.55 8.47 8.21 3hlmB1 GLN 372 HA 0.06 0.12 0.57 -0.75 4.36 4.35 3hlmB1 GLN 372 HB2 0.07 -0.01 0.13 -0.04 2.15 2.29 3hlmB1 GLN 372 HB3 0.07 0.05 -0.10 -0.04 2.02 2.00 3hlmB1 GLN 372 HG2 0.04 0.00 0.07 -0.04 2.40 2.48 3hlmB1 GLN 372 HG3 0.03 0.02 0.04 -0.04 2.39 2.45 3hlmB1 GLN 372 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 3hlmB1 GLN 372 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 3hlmB1 HIS 373 H 0.18 0.12 -0.33 -0.55 8.41 7.83 3hlmB1 HIS 373 HA 0.08 0.02 0.34 -0.75 4.63 4.31 3hlmB1 HIS 373 HB2 0.14 0.18 0.10 -0.04 3.26 3.64 3hlmB1 HIS 373 HB3 0.07 0.07 0.05 -0.04 3.20 3.35 3hlmB1 HIS 373 HD2 0.23 0.18 -0.07 -0.04 6.97 7.27 3hlmB1 HIS 373 HE1 -0.19 0.14 0.11 -0.04 7.75 7.77 3hlmB1 ILE 374 H -0.30 0.21 -0.39 -0.55 8.25 7.23 3hlmB1 ILE 374 HA 0.08 0.10 0.42 -0.75 4.18 4.02 3hlmB1 ILE 374 HB -0.05 0.06 0.02 -0.04 1.89 1.88 3hlmB1 ILE 374 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.37 3hlmB1 ILE 374 HG13 -0.21 -0.01 0.07 -0.04 1.21 1.02 3hlmB1 ILE 374 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3hlmB1 ILE 374 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 3hlmB1 THR 375 H 0.02 0.24 -0.24 -0.55 8.28 7.74 3hlmB1 THR 375 HA 0.01 0.22 0.90 -0.75 4.39 4.78 3hlmB1 THR 375 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 3hlmB1 THR 375 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 3hlmB1 ASP 376 H 0.06 0.27 -0.10 -0.55 8.40 8.09 3hlmB1 ASP 376 HA 0.03 0.03 0.72 -0.75 4.63 4.66 3hlmB1 ASP 376 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 3hlmB1 ASP 376 HB3 0.06 -0.10 0.00 -0.04 2.70 2.62 3hlmB1 GLN 377 H 0.10 0.46 -0.05 -0.55 8.47 8.44 3hlmB1 GLN 377 HA 0.09 0.03 0.49 -0.75 4.36 4.22 3hlmB1 GLN 377 HB2 0.12 0.09 0.09 -0.04 2.15 2.41 3hlmB1 GLN 377 HB3 0.12 -0.02 0.12 -0.04 2.02 2.21 3hlmB1 GLN 377 HG2 0.18 -0.22 -0.27 -0.04 2.40 2.05 3hlmB1 GLN 377 HG3 0.19 0.02 0.08 -0.04 2.39 2.63 3hlmB1 GLN 377 HE21 0.43 0.39 0.13 -0.04 6.97 7.89 3hlmB1 GLN 377 HE22 0.34 0.12 0.08 -0.04 7.69 8.19 3hlmB1 ILE 378 H 0.08 0.39 0.34 -0.55 8.25 8.51 3hlmB1 ILE 378 HA 0.03 0.17 0.84 -0.75 4.18 4.46 3hlmB1 ILE 378 HB 0.08 -0.04 0.11 -0.04 1.89 2.00 3hlmB1 ILE 378 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.41 3hlmB1 ILE 378 HG13 0.05 0.29 -0.60 -0.04 1.21 0.91 3hlmB1 ILE 378 HG23 0.06 -0.04 -0.11 -0.04 0.93 0.81 3hlmB1 ILE 378 HD13 0.06 -0.06 -0.01 -0.04 0.88 0.83 3hlmB1 GLY 379 H -0.01 0.28 0.24 -0.55 8.43 8.39 3hlmB1 GLY 379 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 3hlmB1 GLY 379 HA3 -0.08 0.00 0.56 -0.51 4.01 3.98 3hlmB1 MET 380 H -0.17 0.05 0.10 -0.55 8.47 7.90 3hlmB1 MET 380 HA -0.08 0.29 0.65 -0.75 4.52 4.62 3hlmB1 MET 380 HB2 -0.08 -0.07 0.07 -0.04 2.15 2.03 3hlmB1 MET 380 HB3 0.27 0.01 -0.03 -0.04 2.03 2.24 3hlmB1 MET 380 HG2 -0.36 -0.03 -0.06 -0.04 2.63 2.14 3hlmB1 MET 380 HG3 -1.33 0.03 -0.29 -0.04 2.56 0.93 3hlmB1 MET 380 HE3 0.09 -0.02 -0.17 -0.04 2.10 1.96 3hlmB1 PHE 381 H -0.05 0.12 -0.11 -0.55 8.34 7.75 3hlmB1 PHE 381 HA 0.07 0.35 1.17 -0.75 4.62 5.46 3hlmB1 PHE 381 HB2 0.01 -0.06 -0.07 -0.04 3.15 2.99 3hlmB1 PHE 381 HB3 0.09 0.08 0.05 -0.04 3.06 3.23 3hlmB1 PHE 381 HD2 0.02 0.08 -0.08 -0.04 7.28 7.25 3hlmB1 PHE 381 HE2 0.11 0.00 -0.13 -0.04 7.38 7.31 3hlmB1 PHE 381 HZ 0.12 0.03 -0.07 -0.04 7.32 7.36 3hlmB1 CYS 382 H 0.33 0.24 0.19 -0.55 8.50 8.70 3hlmB1 CYS 382 HA 0.22 0.30 0.89 -0.75 4.58 5.24 3hlmB1 CYS 382 HB2 0.13 0.11 -0.29 -0.04 2.97 2.87 3hlmB1 CYS 382 HB3 0.14 -0.07 -0.03 -0.04 2.97 2.97 3hlmB1 PHE 383 H 0.35 0.51 0.25 -0.55 8.34 8.89 3hlmB1 PHE 383 HA 0.06 0.07 0.62 -0.75 4.62 4.62 3hlmB1 PHE 383 HB2 -0.01 0.06 0.17 -0.04 3.15 3.33 3hlmB1 PHE 383 HB3 0.04 -0.03 -0.06 -0.04 3.06 2.98 3hlmB1 PHE 383 HD2 -0.60 0.01 -0.19 -0.04 7.28 6.46 3hlmB1 PHE 383 HE2 -0.18 -0.06 -0.14 -0.04 7.38 6.96 3hlmB1 PHE 383 HZ -0.09 -0.05 -0.10 -0.04 7.32 7.04 3hlmB1 THR 384 H 0.07 0.52 0.24 -0.55 8.28 8.56 3hlmB1 THR 384 HA 0.39 0.15 0.46 -0.75 4.39 4.63 3hlmB1 THR 384 HB 0.29 -0.01 0.01 -0.04 4.32 4.58 3hlmB1 THR 384 HG23 0.11 0.05 -0.06 -0.04 1.22 1.28 3hlmB1 GLY 385 H 0.03 0.14 -0.04 -0.55 8.43 8.01 3hlmB1 GLY 385 HA2 0.01 -0.00 0.31 -0.51 4.01 3.81 3hlmB1 GLY 385 HA3 -0.01 0.26 0.86 -0.51 4.01 4.61 3hlmB1 LEU 386 H 0.10 0.02 -0.28 -0.55 8.37 7.68 3hlmB1 LEU 386 HA 0.03 0.02 0.28 -0.75 4.35 3.92 3hlmB1 LEU 386 HB2 0.01 -0.06 0.00 -0.04 1.64 1.55 3hlmB1 LEU 386 HB3 0.01 0.04 -0.13 -0.04 1.64 1.53 3hlmB1 LEU 386 HG 0.17 -0.00 -0.07 -0.04 1.64 1.69 3hlmB1 LEU 386 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 3hlmB1 LEU 386 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 3hlmB1 LYS 387 H -0.01 0.09 0.21 -0.55 8.42 8.15 3hlmB1 LYS 387 HA -0.03 0.21 0.62 -0.75 4.32 4.36 3hlmB1 LYS 387 HB2 -0.01 -0.21 0.11 -0.04 1.87 1.72 3hlmB1 LYS 387 HB3 -0.02 0.04 0.19 -0.04 1.79 1.96 3hlmB1 LYS 387 HG2 -0.03 0.07 0.16 -0.04 1.46 1.62 3hlmB1 LYS 387 HG3 -0.02 0.03 0.10 -0.04 1.46 1.52 3hlmB1 LYS 387 HD2 -0.03 0.05 0.05 -0.04 1.69 1.72 3hlmB1 LYS 387 HD3 -0.04 0.04 0.05 -0.04 1.68 1.68 3hlmB1 LYS 387 HE2 -0.01 -0.04 0.08 -0.04 2.99 2.98 3hlmB1 LYS 387 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 3hlmB1 PRO 388 HA -0.02 0.15 0.45 -0.51 4.44 4.51 3hlmB1 PRO 388 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 3hlmB1 PRO 388 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 3hlmB1 PRO 388 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 3hlmB1 PRO 388 HG3 -0.02 0.14 0.12 -0.04 2.03 2.23 3hlmB1 PRO 388 HD2 -0.01 0.07 0.26 -0.04 3.68 3.95 3hlmB1 PRO 388 HD3 -0.03 0.25 0.27 -0.04 3.65 4.10 3hlmB1 GLU 389 H -0.01 0.12 -0.28 -0.55 8.60 7.89 3hlmB1 GLU 389 HA 0.00 0.12 0.58 -0.75 4.29 4.24 3hlmB1 GLU 389 HB2 0.00 0.03 0.01 -0.04 2.09 2.10 3hlmB1 GLU 389 HB3 0.01 0.05 0.04 -0.04 1.99 2.04 3hlmB1 GLU 389 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 3hlmB1 GLU 389 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 3hlmB1 GLN 390 H -0.00 0.18 -0.15 -0.55 8.47 7.95 3hlmB1 GLN 390 HA 0.01 0.13 0.58 -0.75 4.36 4.33 3hlmB1 GLN 390 HB2 0.01 0.01 0.08 -0.04 2.15 2.22 3hlmB1 GLN 390 HB3 0.01 0.08 0.03 -0.04 2.02 2.11 3hlmB1 GLN 390 HG2 0.02 0.25 0.07 -0.04 2.40 2.69 3hlmB1 GLN 390 HG3 0.01 -0.20 0.03 -0.04 2.39 2.19 3hlmB1 GLN 390 HE21 -0.01 -0.00 0.05 -0.04 6.97 6.97 3hlmB1 GLN 390 HE22 0.02 0.09 0.08 -0.04 7.69 7.84 3hlmB1 VAL 391 H -0.00 0.32 -0.24 -0.55 8.24 7.76 3hlmB1 VAL 391 HA -0.01 0.10 0.41 -0.75 4.13 3.87 3hlmB1 VAL 391 HB -0.01 0.03 0.04 -0.04 2.12 2.15 3hlmB1 VAL 391 HG13 0.00 -0.02 -0.32 -0.04 0.97 0.58 3hlmB1 VAL 391 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 3hlmB1 GLU 392 H 0.00 0.30 -0.30 -0.55 8.60 8.06 3hlmB1 GLU 392 HA -0.00 0.05 0.44 -0.75 4.29 4.02 3hlmB1 GLU 392 HB2 0.01 0.11 0.23 -0.04 2.09 2.40 3hlmB1 GLU 392 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3hlmB1 GLU 392 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3hlmB1 GLU 392 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3hlmB1 ARG 393 H 0.02 0.49 -0.09 -0.55 8.46 8.33 3hlmB1 ARG 393 HA 0.04 -0.04 0.44 -0.75 4.34 4.02 3hlmB1 ARG 393 HB2 0.04 0.12 0.16 -0.04 1.90 2.17 3hlmB1 ARG 393 HB3 0.09 0.00 0.00 -0.04 1.80 1.85 3hlmB1 ARG 393 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 3hlmB1 ARG 393 HG3 0.02 0.14 0.13 -0.04 1.67 1.91 3hlmB1 ARG 393 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 3hlmB1 ARG 393 HD3 0.03 0.06 0.04 -0.04 3.22 3.30 3hlmB1 LEU 394 H 0.01 0.44 -0.45 -0.55 8.37 7.83 3hlmB1 LEU 394 HA 0.11 -0.00 0.29 -0.75 4.35 3.99 3hlmB1 LEU 394 HB2 -0.03 0.10 0.11 -0.04 1.64 1.79 3hlmB1 LEU 394 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.53 3hlmB1 LEU 394 HG -0.08 0.11 -0.05 -0.04 1.64 1.59 3hlmB1 LEU 394 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 3hlmB1 LEU 394 HD23 -0.32 -0.01 -0.22 -0.04 0.89 0.30 3hlmB1 THR 395 H -0.03 0.35 -0.39 -0.55 8.28 7.66 3hlmB1 THR 395 HA -0.29 0.10 0.81 -0.75 4.39 4.25 3hlmB1 THR 395 HB -0.09 0.00 0.21 -0.04 4.32 4.40 3hlmB1 THR 395 HG23 -0.44 -0.03 -0.13 -0.04 1.22 0.58 3hlmB1 LYS 396 H -0.02 0.59 0.17 -0.55 8.42 8.60 3hlmB1 LYS 396 HA -0.02 0.02 0.39 -0.75 4.32 3.96 3hlmB1 LYS 396 HB2 -0.00 0.07 0.15 -0.04 1.87 2.05 3hlmB1 LYS 396 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 3hlmB1 LYS 396 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 3hlmB1 LYS 396 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 3hlmB1 LYS 396 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 3hlmB1 LYS 396 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 3hlmB1 LYS 396 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3hlmB1 LYS 396 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 3hlmB1 GLU 397 H 0.01 0.48 0.08 -0.55 8.60 8.62 3hlmB1 GLU 397 HA -0.17 0.06 0.56 -0.75 4.29 3.98 3hlmB1 GLU 397 HB2 0.09 0.15 0.02 -0.04 2.09 2.30 3hlmB1 GLU 397 HB3 -0.39 -0.04 0.09 -0.04 1.99 1.60 3hlmB1 GLU 397 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.22 3hlmB1 GLU 397 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.27 3hlmB1 PHE 398 H 0.08 0.11 -0.57 -0.55 8.34 7.41 3hlmB1 PHE 398 HA 0.10 0.16 0.91 -0.75 4.62 5.04 3hlmB1 PHE 398 HB2 -0.06 0.08 -0.00 -0.04 3.15 3.12 3hlmB1 PHE 398 HB3 -0.07 -0.05 0.02 -0.04 3.06 2.92 3hlmB1 PHE 398 HD2 -0.06 0.01 -0.13 -0.04 7.28 7.05 3hlmB1 PHE 398 HE2 -0.08 -0.03 -0.07 -0.04 7.38 7.16 3hlmB1 PHE 398 HZ -0.16 -0.03 -0.03 -0.04 7.32 7.07 3hlmB1 SER 399 H 0.03 0.48 0.05 -0.55 8.46 8.47 3hlmB1 SER 399 HA -0.10 0.06 0.37 -0.75 4.49 4.07 3hlmB1 SER 399 HB2 0.17 0.13 -0.22 -0.04 3.95 3.99 3hlmB1 SER 399 HB3 0.22 -0.12 0.24 -0.04 3.93 4.23 3hlmB1 VAL 400 H 0.01 0.67 -0.09 -0.55 8.24 8.28 3hlmB1 VAL 400 HA 0.16 0.07 0.85 -0.75 4.13 4.46 3hlmB1 VAL 400 HB -0.02 0.04 0.04 -0.04 2.12 2.14 3hlmB1 VAL 400 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 3hlmB1 VAL 400 HG23 0.05 0.02 -0.11 -0.04 0.95 0.88 3hlmB1 TYR 401 H 0.35 0.69 0.20 -0.55 8.29 8.98 3hlmB1 TYR 401 HA 0.09 0.14 0.78 -0.75 4.56 4.81 3hlmB1 TYR 401 HB2 0.15 0.04 0.26 -0.04 3.06 3.46 3hlmB1 TYR 401 HB3 0.10 -0.09 -0.05 -0.04 2.98 2.89 3hlmB1 TYR 401 HD2 0.23 0.09 -0.02 -0.04 7.15 7.41 3hlmB1 TYR 401 HE2 0.08 0.01 -0.06 -0.04 6.85 6.83 3hlmB1 MET 402 H 0.12 0.39 0.13 -0.55 8.47 8.56 3hlmB1 MET 402 HA 0.09 -0.02 0.37 -0.75 4.52 4.21 3hlmB1 MET 402 HB2 0.06 0.26 -0.00 -0.04 2.15 2.42 3hlmB1 MET 402 HB3 0.06 0.04 -0.24 -0.04 2.03 1.85 3hlmB1 MET 402 HG2 0.02 0.06 -0.41 -0.04 2.63 2.25 3hlmB1 MET 402 HG3 0.02 -0.02 -0.27 -0.04 2.56 2.25 3hlmB1 MET 402 HE3 -0.00 0.01 -0.20 -0.04 2.10 1.86 3hlmB1 THR 403 H 0.06 0.24 0.11 -0.55 8.28 8.14 3hlmB1 THR 403 HA 0.05 0.12 0.42 -0.75 4.39 4.22 3hlmB1 THR 403 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 3hlmB1 THR 403 HG23 0.05 0.02 0.00 -0.04 1.22 1.24 3hlmB1 LYS 404 H 0.02 0.14 0.17 -0.55 8.42 8.19 3hlmB1 LYS 404 HA -0.01 0.13 0.40 -0.75 4.32 4.09 3hlmB1 LYS 404 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 3hlmB1 LYS 404 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 3hlmB1 LYS 404 HG2 0.02 -0.04 0.12 -0.04 1.46 1.52 3hlmB1 LYS 404 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 3hlmB1 LYS 404 HD2 0.00 0.00 0.10 -0.04 1.69 1.76 3hlmB1 LYS 404 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3hlmB1 LYS 404 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 3hlmB1 LYS 404 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 3hlmB1 ASP 405 H -0.03 -0.03 -0.35 -0.55 8.40 7.44 3hlmB1 ASP 405 HA -0.11 0.22 0.71 -0.75 4.63 4.69 3hlmB1 ASP 405 HB2 -0.10 0.05 0.07 -0.04 2.71 2.69 3hlmB1 ASP 405 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 3hlmB1 GLY 406 H -0.09 0.45 -0.24 -0.55 8.43 8.00 3hlmB1 GLY 406 HA2 -0.07 0.08 0.14 -0.51 4.01 3.65 3hlmB1 GLY 406 HA3 -0.20 0.14 0.44 -0.51 4.01 3.88 3hlmB1 ARG 407 H -0.07 -0.10 -0.14 -0.55 8.46 7.59 3hlmB1 ARG 407 HA 0.23 0.31 0.66 -0.75 4.34 4.79 3hlmB1 ARG 407 HB2 0.20 -0.07 -0.03 -0.04 1.90 1.95 3hlmB1 ARG 407 HB3 0.12 -0.13 0.02 -0.04 1.80 1.77 3hlmB1 ARG 407 HG2 0.30 0.13 -0.11 -0.04 1.67 1.95 3hlmB1 ARG 407 HG3 0.35 0.11 -0.10 -0.04 1.67 1.99 3hlmB1 ARG 407 HD2 -0.28 0.00 -0.09 -0.04 3.22 2.81 3hlmB1 ARG 407 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.01 3hlmB1 ILE 408 H 0.20 0.70 0.38 -0.55 8.25 8.98 3hlmB1 ILE 408 HA 0.12 0.25 1.06 -0.75 4.18 4.86 3hlmB1 ILE 408 HB 0.07 0.00 0.02 -0.04 1.89 1.94 3hlmB1 ILE 408 HG12 0.11 0.07 -0.02 -0.04 1.49 1.60 3hlmB1 ILE 408 HG13 0.08 -0.08 -0.40 -0.04 1.21 0.77 3hlmB1 ILE 408 HG23 0.05 0.03 -0.23 -0.04 0.93 0.74 3hlmB1 ILE 408 HD13 0.02 0.01 -0.16 -0.04 0.88 0.70 3hlmB1 SER 409 H 0.13 0.83 0.30 -0.55 8.46 9.18 3hlmB1 SER 409 HA 0.09 0.28 1.01 -0.75 4.49 5.12 3hlmB1 SER 409 HB2 0.29 -0.01 -0.04 -0.04 3.95 4.15 3hlmB1 SER 409 HB3 0.12 -0.05 -0.12 -0.04 3.93 3.83 3hlmB1 VAL 410 H -0.03 0.63 0.11 -0.55 8.24 8.40 3hlmB1 VAL 410 HA -0.00 0.03 0.20 -0.75 4.13 3.61 3hlmB1 VAL 410 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 3hlmB1 VAL 410 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 3hlmB1 VAL 410 HG23 0.02 0.04 -0.16 -0.04 0.95 0.81 3hlmB1 ALA 411 H -0.06 0.05 -0.63 -0.55 8.40 7.21 3hlmB1 ALA 411 HA -0.09 0.14 0.33 -0.75 4.34 3.96 3hlmB1 ALA 411 HB3 -0.06 -0.06 0.05 -0.04 1.41 1.30 3hlmB1 GLY 412 H -0.03 0.52 -0.25 -0.55 8.43 8.12 3hlmB1 GLY 412 HA2 -0.07 0.09 0.60 -0.51 4.01 4.12 3hlmB1 GLY 412 HA3 -0.04 0.10 0.34 -0.51 4.01 3.91 3hlmB1 VAL 413 H -0.04 0.34 -0.55 -0.55 8.24 7.44 3hlmB1 VAL 413 HA 0.00 0.05 0.67 -0.75 4.13 4.10 3hlmB1 VAL 413 HB -0.03 0.31 0.14 -0.04 2.12 2.51 3hlmB1 VAL 413 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 3hlmB1 VAL 413 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3hlmB1 THR 414 H 0.00 0.14 0.16 -0.55 8.28 8.03 3hlmB1 THR 414 HA -0.03 0.25 0.89 -0.75 4.39 4.74 3hlmB1 THR 414 HB -0.02 0.12 0.24 -0.04 4.32 4.62 3hlmB1 THR 414 HG23 -0.03 0.06 -0.31 -0.04 1.22 0.91 3hlmB1 SER 415 H -0.02 0.20 0.20 -0.55 8.46 8.29 3hlmB1 SER 415 HA -0.01 0.08 0.44 -0.75 4.49 4.25 3hlmB1 SER 415 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 3hlmB1 SER 415 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 3hlmB1 GLY 416 H -0.00 0.12 -0.11 -0.55 8.43 7.89 3hlmB1 GLY 416 HA2 0.01 0.08 0.57 -0.51 4.01 4.16 3hlmB1 GLY 416 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 3hlmB1 ASN 417 H 0.02 0.37 -0.20 -0.55 8.53 8.17 3hlmB1 ASN 417 HA 0.08 0.26 1.07 -0.75 4.76 5.41 3hlmB1 ASN 417 HB2 0.15 0.05 0.12 -0.04 2.88 3.16 3hlmB1 ASN 417 HB3 0.06 0.05 -0.09 -0.04 2.79 2.78 3hlmB1 ASN 417 HD21 0.05 0.31 0.13 -0.04 7.03 7.48 3hlmB1 ASN 417 HD22 0.10 0.10 0.01 -0.04 7.74 7.91 3hlmB1 VAL 418 H 0.02 0.38 0.07 -0.55 8.24 8.16 3hlmB1 VAL 418 HA 0.00 0.05 0.37 -0.75 4.13 3.80 3hlmB1 VAL 418 HB -0.01 0.07 0.02 -0.04 2.12 2.16 3hlmB1 VAL 418 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 3hlmB1 VAL 418 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 3hlmB1 GLY 419 H 0.03 0.17 -0.19 -0.55 8.43 7.89 3hlmB1 GLY 419 HA2 0.01 0.06 0.40 -0.51 4.01 3.98 3hlmB1 GLY 419 HA3 0.04 0.07 0.23 -0.51 4.01 3.85 3hlmB1 TYR 420 H 0.19 0.15 -0.19 -0.55 8.29 7.88 3hlmB1 TYR 420 HA 0.09 0.03 0.47 -0.75 4.56 4.39 3hlmB1 TYR 420 HB2 0.05 -0.02 0.16 -0.04 3.06 3.21 3hlmB1 TYR 420 HB3 0.04 0.16 0.18 -0.04 2.98 3.33 3hlmB1 TYR 420 HD2 0.12 -0.01 0.02 -0.04 7.15 7.24 3hlmB1 TYR 420 HE2 0.22 0.07 -0.03 -0.04 6.85 7.07 3hlmB1 LEU 421 H 0.06 0.55 -0.10 -0.55 8.37 8.33 3hlmB1 LEU 421 HA -0.29 0.01 0.30 -0.75 4.35 3.61 3hlmB1 LEU 421 HB2 -0.01 0.01 0.04 -0.04 1.64 1.63 3hlmB1 LEU 421 HB3 -0.04 0.07 0.12 -0.04 1.64 1.75 3hlmB1 LEU 421 HG -0.15 0.02 -0.28 -0.04 1.64 1.19 3hlmB1 LEU 421 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 3hlmB1 LEU 421 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3hlmB1 ALA 422 H -0.08 0.76 -0.07 -0.55 8.40 8.46 3hlmB1 ALA 422 HA -0.21 -0.00 0.33 -0.75 4.34 3.70 3hlmB1 ALA 422 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.24 3hlmB1 HIS 423 H -0.00 0.45 -0.39 -0.55 8.41 7.92 3hlmB1 HIS 423 HA -0.03 0.00 0.32 -0.75 4.63 4.18 3hlmB1 HIS 423 HB2 0.01 -0.02 0.11 -0.04 3.26 3.32 3hlmB1 HIS 423 HB3 -0.06 0.18 0.28 -0.04 3.20 3.55 3hlmB1 HIS 423 HD2 0.20 0.01 0.03 -0.04 6.97 7.16 3hlmB1 HIS 423 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.76 3hlmB1 ALA 424 H -0.48 0.60 0.13 -0.55 8.40 8.10 3hlmB1 ALA 424 HA -1.57 -0.04 0.37 -0.75 4.34 2.35 3hlmB1 ALA 424 HB3 -0.88 0.01 0.08 -0.04 1.41 0.58 3hlmB1 ILE 425 H -0.34 0.80 -0.23 -0.55 8.25 7.92 3hlmB1 ILE 425 HA -0.20 -0.07 0.29 -0.75 4.18 3.45 3hlmB1 ILE 425 HB -0.29 0.16 0.05 -0.04 1.89 1.77 3hlmB1 ILE 425 HG12 -0.16 -0.08 -0.07 -0.04 1.49 1.13 3hlmB1 ILE 425 HG13 -0.23 0.13 -0.02 -0.04 1.21 1.05 3hlmB1 ILE 425 HG23 -0.26 -0.03 -0.12 -0.04 0.93 0.49 3hlmB1 ILE 425 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.55 3hlmB1 HIS 426 H -0.11 0.59 -0.14 -0.55 8.41 8.21 3hlmB1 HIS 426 HA 0.03 -0.03 0.53 -0.75 4.63 4.41 3hlmB1 HIS 426 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.27 3hlmB1 HIS 426 HB3 -0.10 0.14 0.21 -0.04 3.20 3.41 3hlmB1 HIS 426 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.91 3hlmB1 HIS 426 HE1 0.00 -0.10 0.01 -0.04 7.75 7.62 3hlmB1 GLN 427 H -0.34 0.59 -0.01 -0.55 8.47 8.17 3hlmB1 GLN 427 HA -0.27 -0.01 0.40 -0.75 4.36 3.73 3hlmB1 GLN 427 HB2 -0.48 0.12 0.16 -0.04 2.15 1.91 3hlmB1 GLN 427 HB3 0.06 -0.06 0.02 -0.04 2.02 2.00 3hlmB1 GLN 427 HG2 -0.71 0.08 -0.11 -0.04 2.40 1.62 3hlmB1 GLN 427 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.27 3hlmB1 GLN 427 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.88 3hlmB1 GLN 427 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 3hlmB1 VAL 428 H -0.21 0.51 -0.20 -0.55 8.24 7.79 3hlmB1 VAL 428 HA -0.01 0.04 0.28 -0.75 4.13 3.68 3hlmB1 VAL 428 HB -0.00 -0.13 0.13 -0.04 2.12 2.08 3hlmB1 VAL 428 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 3hlmB1 VAL 428 HG23 -0.07 0.05 -0.07 -0.04 0.95 0.81 3hlmB1 THR 429 H 0.02 0.34 -0.52 -0.55 8.28 7.56 3hlmB1 THR 429 HA 0.11 0.14 1.01 -0.75 4.39 4.90 3hlmB1 THR 429 HB 0.41 -0.12 0.15 -0.04 4.32 4.72 3hlmB1 THR 429 HG23 0.22 -0.04 -0.11 -0.04 1.22 1.26 3hlmB1 LYS 430 H -0.06 0.40 -0.07 -0.55 8.42 8.14 3hlmB1 LYS 430 HA 0.08 0.02 0.34 -0.75 4.32 4.00 3hlmB1 LYS 430 HB2 -0.07 -0.07 0.09 -0.04 1.87 1.78 3hlmB1 LYS 430 HB3 -0.59 0.08 0.08 -0.04 1.79 1.31 3hlmB1 LYS 430 HG2 -0.16 0.36 0.20 -0.04 1.46 1.81 3hlmB1 LYS 430 HG3 -0.07 -0.11 0.06 -0.04 1.46 1.30 3hlmB1 LYS 430 HD2 -0.38 0.00 -0.00 -0.04 1.69 1.27 3hlmB1 LYS 430 HD3 -0.16 -0.01 0.08 -0.04 1.68 1.55 3hlmB1 LYS 430 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 3hlmB1 LYS 430 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90