============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 18 0.840 -21.014 -26.375 -15.088 -99.200 -91.000 TYR 23 0.840 -19.081 -23.577 -7.152 -99.200 -91.000 PHE 43 1.000 -18.050 -7.600 -18.531 -99.200 -91.000 TYR 61 0.840 -16.201 -6.332 -7.848 -99.200 -91.000 PHE 67 1.000 -13.257 -21.649 -11.987 -99.200 -91.000 HIS 68 0.900 -5.531 -15.583 -16.445 -99.200 -91.000 TYR 85 0.840 6.496 -12.695 -23.804 -99.200 -91.000 TYR 93 0.840 5.327 -12.299 -12.807 -99.200 -91.000 HIS 102 0.900 -4.336 -8.732 -3.538 -99.200 -91.000 PHE 116 1.000 0.761 -32.386 -24.976 -99.200 -91.000 TYR 137 0.840 -2.852 -21.313 -26.975 -99.200 -91.000 TYR 150 0.840 8.845 -20.910 -8.346 -99.200 -91.000 TYR 151 0.840 3.804 -17.255 -8.490 -99.200 -91.000 TYR 152 0.840 0.907 -27.135 -4.403 -99.200 -91.000 PHE 155 1.000 6.210 -17.352 -3.677 -99.200 -91.000 TYR 164 0.840 -10.901 -27.314 -20.956 -99.200 -91.000 TYR 170 0.840 -25.350 -25.718 -27.410 -99.200 -91.000 TYR 181 0.840 -12.232 -29.623 -37.887 -99.200 -91.000 PHE 186 1.000 -21.311 -30.290 -35.405 -99.200 -91.000 TYR 187 0.840 -22.495 -21.999 -36.160 -99.200 -91.000 TYR 188 0.840 -19.943 -22.766 -43.856 -99.200 -91.000 TYR 195 0.840 -16.288 -25.894 -42.703 -99.200 -91.000 TYR 198 0.840 -9.960 -23.756 -40.019 -99.200 -91.000 TYR 209 0.840 -21.647 -30.897 -26.981 -99.200 -91.000 TYR 221 0.840 -13.325 -23.940 -7.684 -99.200 -91.000 TYR 234 0.840 -4.412 -33.275 -12.882 -99.200 -91.000 TYR 239 0.840 -15.645 -36.700 -28.729 -99.200 -91.000 PHE 241 1.000 -13.886 -34.942 -34.149 -99.200 -91.000 TYR 247 0.840 -18.473 -34.711 -45.673 -99.200 -91.000 PHE 257 1.000 -21.461 -30.459 -44.075 -99.200 -91.000 TYR 261 0.840 -11.464 -32.138 -46.403 -99.200 -91.000 PHE 265 1.000 -2.915 -19.329 -39.623 -99.200 -91.000 TRP 273 1.040 -0.965 -28.554 -31.287 -99.200 -91.000 TRP6 273 1.020 -3.018 -27.395 -31.459 -99.200 -91.000 TRP 286 1.040 -8.648 -34.080 -11.548 -99.200 -91.000 TRP6 286 1.020 -10.110 -33.498 -13.316 -99.200 -91.000 PHE 288 1.000 -11.808 -36.178 -18.244 -99.200 -91.000 TYR 292 0.840 -23.560 -34.468 -23.059 -99.200 -91.000 HIS 304 0.900 -28.466 -27.910 -27.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1nB1 MET 1 HA 0.03 0.01 0.30 -0.75 4.52 4.11 3a1nB1 MET 1 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 3a1nB1 MET 1 HB3 0.05 -0.00 -0.14 -0.04 2.03 1.90 3a1nB1 MET 1 HG2 0.02 -0.07 -0.32 -0.04 2.63 2.22 3a1nB1 MET 1 HG3 0.03 -0.04 -0.18 -0.04 2.56 2.34 3a1nB1 MET 1 HE3 0.05 -0.02 0.09 -0.04 2.10 2.18 3a1nB1 ILE 2 H 0.04 0.78 0.28 -0.55 8.25 8.80 3a1nB1 ILE 2 HA 0.06 0.20 1.07 -0.75 4.18 4.75 3a1nB1 ILE 2 HB 0.05 -0.03 0.16 -0.04 1.89 2.04 3a1nB1 ILE 2 HG12 0.09 -0.01 -0.12 -0.04 1.49 1.41 3a1nB1 ILE 2 HG13 0.04 0.09 -0.08 -0.04 1.21 1.22 3a1nB1 ILE 2 HG23 0.18 -0.05 -0.27 -0.04 0.93 0.75 3a1nB1 ILE 2 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 3a1nB1 LEU 3 H 0.05 0.70 0.38 -0.55 8.37 8.95 3a1nB1 LEU 3 HA -0.03 0.24 0.96 -0.75 4.35 4.77 3a1nB1 LEU 3 HB2 -0.01 0.06 -0.07 -0.04 1.64 1.58 3a1nB1 LEU 3 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 3a1nB1 LEU 3 HG -0.01 -0.11 -0.48 -0.04 1.64 1.00 3a1nB1 LEU 3 HD13 -0.09 0.03 -0.14 -0.04 0.93 0.69 3a1nB1 LEU 3 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 3a1nB1 VAL 4 H -0.02 0.68 0.30 -0.55 8.24 8.66 3a1nB1 VAL 4 HA 0.10 0.27 1.11 -0.75 4.13 4.86 3a1nB1 VAL 4 HB -0.02 0.03 -0.06 -0.04 2.12 2.03 3a1nB1 VAL 4 HG13 -0.02 0.05 0.15 -0.04 0.97 1.10 3a1nB1 VAL 4 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.85 3a1nB1 THR 5 H 0.09 0.44 0.31 -0.55 8.28 8.58 3a1nB1 THR 5 HA 0.02 0.20 0.82 -0.75 4.39 4.67 3a1nB1 THR 5 HB 0.10 -0.07 0.10 -0.04 4.32 4.41 3a1nB1 THR 5 HG23 0.08 0.06 -0.12 -0.04 1.22 1.21 3a1nB1 GLY 6 H 0.03 0.17 0.26 -0.55 8.43 8.34 3a1nB1 GLY 6 HA2 0.03 -0.09 0.46 -0.51 4.01 3.90 3a1nB1 GLY 6 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 3a1nB1 SER 7 H 0.05 0.73 -0.06 -0.55 8.46 8.63 3a1nB1 SER 7 HA 0.01 0.04 0.29 -0.75 4.49 4.08 3a1nB1 SER 7 HB2 0.04 0.09 0.03 -0.04 3.95 4.07 3a1nB1 SER 7 HB3 0.03 0.12 0.10 -0.04 3.93 4.14 3a1nB1 SER 8 H 0.06 -0.02 -0.45 -0.55 8.46 7.51 3a1nB1 SER 8 HA -0.01 0.25 0.55 -0.75 4.49 4.53 3a1nB1 SER 8 HB2 0.03 -0.13 -0.02 -0.04 3.95 3.79 3a1nB1 SER 8 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 3a1nB1 GLY 9 H -0.00 0.31 -0.38 -0.55 8.43 7.81 3a1nB1 GLY 9 HA2 -0.01 0.14 0.44 -0.51 4.01 4.07 3a1nB1 GLY 9 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 3a1nB1 GLN 10 H -0.03 0.11 0.10 -0.55 8.47 8.11 3a1nB1 GLN 10 HA -0.06 0.14 0.30 -0.75 4.36 3.98 3a1nB1 GLN 10 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.14 3a1nB1 GLN 10 HB3 -0.06 -0.05 0.06 -0.04 2.02 1.93 3a1nB1 GLN 10 HG2 -0.10 0.00 -0.22 -0.04 2.40 2.03 3a1nB1 GLN 10 HG3 -0.05 0.08 -0.10 -0.04 2.39 2.28 3a1nB1 GLN 10 HE21 -0.01 0.56 -0.04 -0.04 6.97 7.44 3a1nB1 GLN 10 HE22 -0.04 -0.08 -0.20 -0.04 7.69 7.33 3a1nB1 ILE 11 H -0.06 0.05 -0.12 -0.55 8.25 7.57 3a1nB1 ILE 11 HA -0.15 0.11 0.43 -0.75 4.18 3.82 3a1nB1 ILE 11 HB -0.03 -0.00 0.06 -0.04 1.89 1.88 3a1nB1 ILE 11 HG12 -0.24 0.03 -0.07 -0.04 1.49 1.17 3a1nB1 ILE 11 HG13 -0.12 -0.15 -0.02 -0.04 1.21 0.88 3a1nB1 ILE 11 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 3a1nB1 ILE 11 HD13 0.02 0.03 -0.03 -0.04 0.88 0.86 3a1nB1 GLY 12 H -0.04 0.03 -0.19 -0.55 8.43 7.69 3a1nB1 GLY 12 HA2 -0.06 -0.00 0.28 -0.51 4.01 3.72 3a1nB1 GLY 12 HA3 -0.03 0.06 0.25 -0.51 4.01 3.78 3a1nB1 THR 13 H -0.06 0.35 -0.61 -0.55 8.28 7.41 3a1nB1 THR 13 HA -0.05 0.10 0.33 -0.75 4.39 4.02 3a1nB1 THR 13 HB -0.09 0.02 -0.02 -0.04 4.32 4.19 3a1nB1 THR 13 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.85 3a1nB1 GLU 14 H -0.12 0.29 -0.23 -0.55 8.60 7.99 3a1nB1 GLU 14 HA -0.10 0.20 0.82 -0.75 4.29 4.45 3a1nB1 GLU 14 HB2 -0.20 0.04 0.07 -0.04 2.09 1.95 3a1nB1 GLU 14 HB3 -0.18 -0.03 0.02 -0.04 1.99 1.76 3a1nB1 GLU 14 HG2 -0.21 0.08 -0.09 -0.04 2.34 2.08 3a1nB1 GLU 14 HG3 -0.20 0.02 -0.09 -0.04 2.34 2.03 3a1nB1 LEU 15 H -0.12 0.57 0.03 -0.55 8.37 8.30 3a1nB1 LEU 15 HA -0.16 0.01 0.35 -0.75 4.35 3.80 3a1nB1 LEU 15 HB2 -0.16 -0.04 -0.06 -0.04 1.64 1.34 3a1nB1 LEU 15 HB3 -0.14 -0.00 -0.02 -0.04 1.64 1.44 3a1nB1 LEU 15 HG -0.37 0.02 -0.24 -0.04 1.64 1.02 3a1nB1 LEU 15 HD13 -0.31 -0.00 -0.05 -0.04 0.93 0.52 3a1nB1 LEU 15 HD23 -0.32 -0.00 -0.12 -0.04 0.89 0.40 3a1nB1 VAL 16 H -0.08 0.49 -0.18 -0.55 8.24 7.92 3a1nB1 VAL 16 HA -0.09 0.01 0.31 -0.75 4.13 3.61 3a1nB1 VAL 16 HB -0.04 0.15 0.07 -0.04 2.12 2.26 3a1nB1 VAL 16 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3a1nB1 VAL 16 HG23 -0.03 0.02 0.04 -0.04 0.95 0.93 3a1nB1 PRO 17 HA -0.04 0.04 0.44 -0.51 4.44 4.37 3a1nB1 PRO 17 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.18 3a1nB1 PRO 17 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 3a1nB1 PRO 17 HG2 -0.03 0.13 0.05 -0.04 2.03 2.14 3a1nB1 PRO 17 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 3a1nB1 PRO 17 HD2 -0.05 0.02 -0.31 -0.04 3.68 3.30 3a1nB1 PRO 17 HD3 -0.04 0.13 0.04 -0.04 3.65 3.75 3a1nB1 TYR 18 H 0.04 0.40 -0.50 -0.55 8.29 7.68 3a1nB1 TYR 18 HA -0.11 -0.01 0.36 -0.75 4.56 4.04 3a1nB1 TYR 18 HB2 -0.13 0.16 0.09 -0.04 3.06 3.14 3a1nB1 TYR 18 HB3 -0.17 0.15 0.15 -0.04 2.98 3.07 3a1nB1 TYR 18 HD2 -0.14 0.03 -0.14 -0.04 7.15 6.85 3a1nB1 TYR 18 HE2 -0.06 -0.00 -0.10 -0.04 6.85 6.65 3a1nB1 LEU 19 H -0.03 0.70 -0.07 -0.55 8.37 8.42 3a1nB1 LEU 19 HA -0.24 0.01 0.39 -0.75 4.35 3.76 3a1nB1 LEU 19 HB2 -0.11 0.18 0.16 -0.04 1.64 1.82 3a1nB1 LEU 19 HB3 -0.02 0.00 -0.12 -0.04 1.64 1.45 3a1nB1 LEU 19 HG -0.16 0.02 -0.06 -0.04 1.64 1.39 3a1nB1 LEU 19 HD13 -0.25 0.02 -0.07 -0.04 0.93 0.59 3a1nB1 LEU 19 HD23 -0.63 -0.02 -0.17 -0.04 0.89 0.04 3a1nB1 ALA 20 H -0.07 0.56 -0.11 -0.55 8.40 8.24 3a1nB1 ALA 20 HA -0.01 0.17 0.19 -0.75 4.34 3.93 3a1nB1 ALA 20 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.36 3a1nB1 GLU 21 H -0.13 0.67 -0.23 -0.55 8.60 8.36 3a1nB1 GLU 21 HA -0.09 -0.04 0.37 -0.75 4.29 3.78 3a1nB1 GLU 21 HB2 -0.12 -0.08 0.09 -0.04 2.09 1.94 3a1nB1 GLU 21 HB3 -0.23 0.20 0.18 -0.04 1.99 2.09 3a1nB1 GLU 21 HG2 -0.23 -0.07 -0.05 -0.04 2.34 1.96 3a1nB1 GLU 21 HG3 -0.21 0.06 -0.46 -0.04 2.34 1.69 3a1nB1 LYS 22 H -0.32 0.32 -0.31 -0.55 8.42 7.56 3a1nB1 LYS 22 HA -0.22 0.08 0.64 -0.75 4.32 4.07 3a1nB1 LYS 22 HB2 -0.51 -0.04 0.05 -0.04 1.87 1.33 3a1nB1 LYS 22 HB3 -0.85 0.04 0.09 -0.04 1.79 1.03 3a1nB1 LYS 22 HG2 -0.54 0.04 -0.16 -0.04 1.46 0.76 3a1nB1 LYS 22 HG3 -0.25 -0.05 0.03 -0.04 1.46 1.14 3a1nB1 LYS 22 HD2 -0.37 -0.04 -0.07 -0.04 1.69 1.17 3a1nB1 LYS 22 HD3 -0.62 0.03 -0.09 -0.04 1.68 0.95 3a1nB1 LYS 22 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.78 3a1nB1 LYS 22 HE3 0.08 -0.00 -0.09 -0.04 2.99 2.94 3a1nB1 TYR 23 H -0.15 0.69 0.01 -0.55 8.29 8.30 3a1nB1 TYR 23 HA 0.01 0.19 0.98 -0.75 4.56 4.99 3a1nB1 TYR 23 HB2 0.00 0.08 -0.02 -0.04 3.06 3.08 3a1nB1 TYR 23 HB3 0.04 -0.03 0.08 -0.04 2.98 3.03 3a1nB1 TYR 23 HD2 0.02 0.04 -0.10 -0.04 7.15 7.08 3a1nB1 TYR 23 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.77 3a1nB1 GLY 24 H 0.02 0.49 -0.08 -0.55 8.43 8.31 3a1nB1 GLY 24 HA2 0.02 -0.05 0.38 -0.51 4.01 3.86 3a1nB1 GLY 24 HA3 0.05 0.19 0.91 -0.51 4.01 4.65 3a1nB1 LYS 25 H 0.01 0.13 0.15 -0.55 8.42 8.16 3a1nB1 LYS 25 HA -0.00 0.04 0.41 -0.75 4.32 4.01 3a1nB1 LYS 25 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 3a1nB1 LYS 25 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 3a1nB1 LYS 25 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 3a1nB1 LYS 25 HG3 -0.01 0.00 0.11 -0.04 1.46 1.53 3a1nB1 LYS 25 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3a1nB1 LYS 25 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 3a1nB1 LYS 25 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3a1nB1 LYS 25 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.94 3a1nB1 LYS 26 H 0.02 0.09 -0.11 -0.55 8.42 7.86 3a1nB1 LYS 26 HA 0.01 0.27 1.00 -0.75 4.32 4.84 3a1nB1 LYS 26 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 3a1nB1 LYS 26 HB3 0.03 0.07 0.18 -0.04 1.79 2.03 3a1nB1 LYS 26 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 3a1nB1 LYS 26 HG3 0.02 0.04 0.10 -0.04 1.46 1.59 3a1nB1 LYS 26 HD2 0.01 0.18 -0.27 -0.04 1.69 1.56 3a1nB1 LYS 26 HD3 0.01 -0.07 -0.14 -0.04 1.68 1.44 3a1nB1 LYS 26 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 3a1nB1 LYS 26 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 3a1nB1 ASN 27 H 0.03 0.43 -0.52 -0.55 8.53 7.93 3a1nB1 ASN 27 HA 0.04 0.19 0.76 -0.75 4.76 5.00 3a1nB1 ASN 27 HB2 0.08 0.17 -0.14 -0.04 2.88 2.95 3a1nB1 ASN 27 HB3 0.06 -0.05 0.10 -0.04 2.79 2.85 3a1nB1 ASN 27 HD21 0.04 -0.12 0.05 -0.04 7.03 6.97 3a1nB1 ASN 27 HD22 0.07 0.34 0.27 -0.04 7.74 8.38 3a1nB1 VAL 28 H 0.01 0.21 -0.16 -0.55 8.24 7.76 3a1nB1 VAL 28 HA 0.01 0.24 0.99 -0.75 4.13 4.61 3a1nB1 VAL 28 HB -0.01 0.01 0.02 -0.04 2.12 2.10 3a1nB1 VAL 28 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 3a1nB1 VAL 28 HG23 0.04 0.01 -0.34 -0.04 0.95 0.61 3a1nB1 ILE 29 H -0.04 0.53 0.26 -0.55 8.25 8.45 3a1nB1 ILE 29 HA -0.10 0.22 0.87 -0.75 4.18 4.42 3a1nB1 ILE 29 HB -0.23 0.06 -0.13 -0.04 1.89 1.54 3a1nB1 ILE 29 HG12 -0.27 -0.05 -0.42 -0.04 1.49 0.71 3a1nB1 ILE 29 HG13 -0.32 0.04 -0.17 -0.04 1.21 0.72 3a1nB1 ILE 29 HG23 -0.12 0.02 -0.01 -0.04 0.93 0.78 3a1nB1 ILE 29 HD13 -0.87 -0.02 -0.16 -0.04 0.88 -0.22 3a1nB1 ALA 30 H -0.04 0.73 0.27 -0.55 8.40 8.82 3a1nB1 ALA 30 HA -0.02 0.08 0.81 -0.75 4.34 4.46 3a1nB1 ALA 30 HB3 0.14 -0.01 0.04 -0.04 1.41 1.54 3a1nB1 SER 31 H -0.02 0.28 0.37 -0.55 8.46 8.54 3a1nB1 SER 31 HA -0.65 0.34 0.86 -0.75 4.49 4.28 3a1nB1 SER 31 HB2 -0.20 -0.04 0.03 -0.04 3.95 3.69 3a1nB1 SER 31 HB3 -0.22 0.11 -0.25 -0.04 3.93 3.53 3a1nB1 ASP 32 H -0.17 0.57 0.41 -0.55 8.40 8.66 3a1nB1 ASP 32 HA 0.05 -0.04 0.64 -0.75 4.63 4.53 3a1nB1 ASP 32 HB2 0.20 0.00 -0.31 -0.04 2.71 2.56 3a1nB1 ASP 32 HB3 0.27 0.33 -0.06 -0.04 2.70 3.20 3a1nB1 ILE 33 H 0.07 0.12 0.21 -0.55 8.25 8.11 3a1nB1 ILE 33 HA 0.07 0.15 0.72 -0.75 4.18 4.38 3a1nB1 ILE 33 HB 0.04 0.06 0.10 -0.04 1.89 2.06 3a1nB1 ILE 33 HG12 0.04 -0.10 0.13 -0.04 1.49 1.52 3a1nB1 ILE 33 HG13 0.05 0.09 -0.16 -0.04 1.21 1.14 3a1nB1 ILE 33 HG23 0.04 0.01 -0.06 -0.04 0.93 0.87 3a1nB1 ILE 33 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 3a1nB1 VAL 34 H 0.12 0.00 -0.06 -0.55 8.24 7.75 3a1nB1 VAL 34 HA 0.05 0.20 0.77 -0.75 4.13 4.39 3a1nB1 VAL 34 HB 0.03 -0.11 0.04 -0.04 2.12 2.04 3a1nB1 VAL 34 HG13 -0.01 0.04 -0.19 -0.04 0.97 0.77 3a1nB1 VAL 34 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 3a1nB1 GLN 35 H -0.05 0.18 0.03 -0.55 8.47 8.08 3a1nB1 GLN 35 HA -0.56 0.12 0.67 -0.75 4.36 3.84 3a1nB1 GLN 35 HB2 -0.60 -0.00 -0.12 -0.04 2.15 1.39 3a1nB1 GLN 35 HB3 -0.21 -0.01 0.01 -0.04 2.02 1.77 3a1nB1 GLN 35 HG2 -0.36 -0.03 -0.39 -0.04 2.40 1.58 3a1nB1 GLN 35 HG3 -1.05 0.06 -0.06 -0.04 2.39 1.30 3a1nB1 GLN 35 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.85 3a1nB1 GLN 35 HE22 -0.39 0.05 -0.09 -0.04 7.69 7.22 3a1nB1 ARG 36 H -0.48 0.28 0.10 -0.55 8.46 7.81 3a1nB1 ARG 36 HA -0.14 0.15 0.67 -0.75 4.34 4.26 3a1nB1 ARG 36 HB2 -0.10 0.04 -0.12 -0.04 1.90 1.68 3a1nB1 ARG 36 HB3 -0.08 0.01 0.08 -0.04 1.80 1.77 3a1nB1 ARG 36 HG2 -0.07 0.08 -0.13 -0.04 1.67 1.52 3a1nB1 ARG 36 HG3 -0.07 -0.09 -0.45 -0.04 1.67 1.02 3a1nB1 ARG 36 HD2 -0.04 0.04 -0.02 -0.04 3.22 3.16 3a1nB1 ARG 36 HD3 -0.04 -0.00 -0.00 -0.04 3.22 3.13 3a1nB1 ASP 37 H -0.09 0.15 0.11 -0.55 8.40 8.02 3a1nB1 ASP 37 HA -0.09 0.01 0.44 -0.75 4.63 4.24 3a1nB1 ASP 37 HB2 -0.05 0.04 0.13 -0.04 2.71 2.79 3a1nB1 ASP 37 HB3 -0.05 0.06 0.17 -0.04 2.70 2.84 3a1nB1 THR 38 H -0.06 0.11 0.18 -0.55 8.28 7.96 3a1nB1 THR 38 HA -0.03 0.27 0.83 -0.75 4.39 4.71 3a1nB1 THR 38 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 3a1nB1 THR 38 HG23 0.04 0.05 -0.15 -0.04 1.22 1.11 3a1nB1 GLY 39 H -0.03 0.05 -0.17 -0.55 8.43 7.73 3a1nB1 GLY 39 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 3a1nB1 GLY 39 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 3a1nB1 GLY 40 H -0.01 -0.02 -0.34 -0.55 8.43 7.52 3a1nB1 GLY 40 HA2 0.00 -0.03 0.27 -0.51 4.01 3.74 3a1nB1 GLY 40 HA3 -0.00 0.19 0.73 -0.51 4.01 4.42 3a1nB1 ILE 41 H -0.00 0.37 -0.46 -0.55 8.25 7.61 3a1nB1 ILE 41 HA 0.00 0.05 0.37 -0.75 4.18 3.85 3a1nB1 ILE 41 HB 0.00 0.05 0.09 -0.04 1.89 1.99 3a1nB1 ILE 41 HG12 -0.02 -0.07 -0.05 -0.04 1.49 1.32 3a1nB1 ILE 41 HG13 -0.01 0.10 0.09 -0.04 1.21 1.35 3a1nB1 ILE 41 HG23 -0.01 0.05 -0.15 -0.04 0.93 0.79 3a1nB1 ILE 41 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.82 3a1nB1 LYS 42 H -0.01 0.18 0.24 -0.55 8.42 8.29 3a1nB1 LYS 42 HA 0.02 -0.01 0.45 -0.75 4.32 4.03 3a1nB1 LYS 42 HB2 -0.02 0.02 0.20 -0.04 1.87 2.02 3a1nB1 LYS 42 HB3 -0.09 0.10 0.23 -0.04 1.79 2.00 3a1nB1 LYS 42 HG2 -0.14 0.04 -0.03 -0.04 1.46 1.29 3a1nB1 LYS 42 HG3 -0.20 -0.03 -0.28 -0.04 1.46 0.91 3a1nB1 LYS 42 HD2 0.01 -0.11 0.14 -0.04 1.69 1.69 3a1nB1 LYS 42 HD3 0.02 -0.00 0.06 -0.04 1.68 1.71 3a1nB1 LYS 42 HE2 0.08 0.01 -0.03 -0.04 2.99 3.01 3a1nB1 LYS 42 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.91 3a1nB1 PHE 43 H 0.11 0.16 0.24 -0.55 8.34 8.29 3a1nB1 PHE 43 HA -0.08 0.37 1.07 -0.75 4.62 5.22 3a1nB1 PHE 43 HB2 -0.04 0.05 -0.07 -0.04 3.15 3.06 3a1nB1 PHE 43 HB3 -0.03 -0.05 0.06 -0.04 3.06 2.99 3a1nB1 PHE 43 HD2 -0.03 -0.00 -0.30 -0.04 7.28 6.91 3a1nB1 PHE 43 HE2 -0.01 -0.08 -0.29 -0.04 7.38 6.95 3a1nB1 PHE 43 HZ -0.01 -0.08 -0.46 -0.04 7.32 6.73 3a1nB1 ILE 44 H -1.03 0.62 0.34 -0.55 8.25 7.64 3a1nB1 ILE 44 HA -0.26 0.13 0.83 -0.75 4.18 4.12 3a1nB1 ILE 44 HB -0.15 0.01 -0.02 -0.04 1.89 1.70 3a1nB1 ILE 44 HG12 -0.38 0.17 -0.05 -0.04 1.49 1.19 3a1nB1 ILE 44 HG13 -0.33 -0.16 -0.19 -0.04 1.21 0.49 3a1nB1 ILE 44 HG23 -0.20 0.01 -0.24 -0.04 0.93 0.45 3a1nB1 ILE 44 HD13 -0.17 0.01 -0.16 -0.04 0.88 0.52 3a1nB1 THR 45 H -0.13 0.17 0.13 -0.55 8.28 7.91 3a1nB1 THR 45 HA -0.13 0.22 0.75 -0.75 4.39 4.48 3a1nB1 THR 45 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 3a1nB1 THR 45 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 3a1nB1 LEU 46 H -0.06 0.40 0.14 -0.55 8.37 8.30 3a1nB1 LEU 46 HA -0.03 0.14 0.75 -0.75 4.35 4.47 3a1nB1 LEU 46 HB2 -0.08 0.15 -0.34 -0.04 1.64 1.33 3a1nB1 LEU 46 HB3 -0.08 -0.10 -0.07 -0.04 1.64 1.35 3a1nB1 LEU 46 HG -0.01 -0.14 -0.52 -0.04 1.64 0.92 3a1nB1 LEU 46 HD13 -0.02 0.02 -0.32 -0.04 0.93 0.57 3a1nB1 LEU 46 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 3a1nB1 ASP 47 H 0.00 0.24 0.03 -0.55 8.40 8.13 3a1nB1 ASP 47 HA 0.02 0.05 0.69 -0.75 4.63 4.64 3a1nB1 ASP 47 HB2 0.02 0.08 0.05 -0.04 2.71 2.81 3a1nB1 ASP 47 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 3a1nB1 VAL 48 H 0.04 0.16 0.10 -0.55 8.24 7.99 3a1nB1 VAL 48 HA 0.02 0.17 0.31 -0.75 4.13 3.87 3a1nB1 VAL 48 HB 0.09 -0.07 0.04 -0.04 2.12 2.14 3a1nB1 VAL 48 HG13 0.15 0.02 -0.07 -0.04 0.97 1.02 3a1nB1 VAL 48 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 3a1nB1 SER 49 H 0.04 -0.01 -0.35 -0.55 8.46 7.58 3a1nB1 SER 49 HA 0.04 0.22 0.44 -0.75 4.49 4.44 3a1nB1 SER 49 HB2 0.04 0.06 0.02 -0.04 3.95 4.03 3a1nB1 SER 49 HB3 0.04 -0.05 -0.07 -0.04 3.93 3.82 3a1nB1 ASN 50 H 0.02 0.39 -0.56 -0.55 8.53 7.83 3a1nB1 ASN 50 HA 0.02 0.17 0.86 -0.75 4.76 5.06 3a1nB1 ASN 50 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.84 3a1nB1 ASN 50 HB3 0.01 0.09 0.20 -0.04 2.79 3.05 3a1nB1 ASN 50 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 3a1nB1 ASN 50 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 3a1nB1 ARG 51 H 0.02 0.27 0.03 -0.55 8.46 8.22 3a1nB1 ARG 51 HA -0.01 0.13 0.32 -0.75 4.34 4.02 3a1nB1 ARG 51 HB2 0.02 0.07 0.09 -0.04 1.90 2.04 3a1nB1 ARG 51 HB3 0.02 -0.04 0.10 -0.04 1.80 1.84 3a1nB1 ARG 51 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 3a1nB1 ARG 51 HG3 0.01 -0.02 -0.24 -0.04 1.67 1.37 3a1nB1 ARG 51 HD2 -0.03 -0.10 0.10 -0.04 3.22 3.15 3a1nB1 ARG 51 HD3 -0.05 0.06 0.07 -0.04 3.22 3.26 3a1nB1 ASP 52 H 0.01 0.07 -0.20 -0.55 8.40 7.73 3a1nB1 ASP 52 HA 0.01 0.11 0.37 -0.75 4.63 4.37 3a1nB1 ASP 52 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 3a1nB1 ASP 52 HB3 0.01 0.06 -0.05 -0.04 2.70 2.67 3a1nB1 GLU 53 H 0.00 0.14 -0.25 -0.55 8.60 7.95 3a1nB1 GLU 53 HA -0.00 0.07 0.41 -0.75 4.29 4.01 3a1nB1 GLU 53 HB2 -0.00 0.20 0.09 -0.04 2.09 2.34 3a1nB1 GLU 53 HB3 -0.01 0.00 0.05 -0.04 1.99 2.00 3a1nB1 GLU 53 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 3a1nB1 GLU 53 HG3 0.01 -0.07 0.06 -0.04 2.34 2.29 3a1nB1 ILE 54 H -0.02 0.33 -0.28 -0.55 8.25 7.73 3a1nB1 ILE 54 HA -0.04 0.02 0.33 -0.75 4.18 3.73 3a1nB1 ILE 54 HB -0.05 0.14 0.08 -0.04 1.89 2.01 3a1nB1 ILE 54 HG12 -0.04 -0.09 -0.13 -0.04 1.49 1.19 3a1nB1 ILE 54 HG13 -0.03 0.15 -0.06 -0.04 1.21 1.24 3a1nB1 ILE 54 HG23 -0.11 0.01 -0.21 -0.04 0.93 0.58 3a1nB1 ILE 54 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.63 3a1nB1 ASP 55 H -0.04 0.49 -0.06 -0.55 8.40 8.25 3a1nB1 ASP 55 HA -0.21 0.10 0.38 -0.75 4.63 4.14 3a1nB1 ASP 55 HB2 0.01 0.02 0.13 -0.04 2.71 2.84 3a1nB1 ASP 55 HB3 0.09 0.01 -0.01 -0.04 2.70 2.75 3a1nB1 ARG 56 H -0.02 0.43 -0.15 -0.55 8.46 8.18 3a1nB1 ARG 56 HA -0.02 0.03 0.38 -0.75 4.34 3.98 3a1nB1 ARG 56 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 3a1nB1 ARG 56 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 3a1nB1 ARG 56 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.63 3a1nB1 ARG 56 HG3 -0.00 0.01 0.09 -0.04 1.67 1.73 3a1nB1 ARG 56 HD2 -0.00 0.06 -0.15 -0.04 3.22 3.10 3a1nB1 ARG 56 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3a1nB1 ALA 57 H -0.02 0.38 -0.39 -0.55 8.40 7.82 3a1nB1 ALA 57 HA 0.12 0.02 0.45 -0.75 4.34 4.18 3a1nB1 ALA 57 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 3a1nB1 VAL 58 H -0.08 0.54 -0.11 -0.55 8.24 8.04 3a1nB1 VAL 58 HA -0.03 -0.01 0.32 -0.75 4.13 3.66 3a1nB1 VAL 58 HB -0.42 0.10 0.12 -0.04 2.12 1.88 3a1nB1 VAL 58 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.60 3a1nB1 VAL 58 HG23 -0.18 0.07 -0.07 -0.04 0.95 0.73 3a1nB1 GLU 59 H -0.07 0.40 -0.32 -0.55 8.60 8.06 3a1nB1 GLU 59 HA 0.01 0.05 0.38 -0.75 4.29 3.98 3a1nB1 GLU 59 HB2 -0.05 0.03 0.20 -0.04 2.09 2.23 3a1nB1 GLU 59 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 3a1nB1 GLU 59 HG2 -0.01 0.81 0.04 -0.04 2.34 3.14 3a1nB1 GLU 59 HG3 0.02 -0.14 -0.09 -0.04 2.34 2.08 3a1nB1 LYS 60 H -0.14 0.53 0.05 -0.55 8.42 8.31 3a1nB1 LYS 60 HA -0.21 0.01 0.36 -0.75 4.32 3.73 3a1nB1 LYS 60 HB2 -0.52 0.07 0.14 -0.04 1.87 1.52 3a1nB1 LYS 60 HB3 -0.78 -0.03 -0.01 -0.04 1.79 0.92 3a1nB1 LYS 60 HG2 -0.18 -0.03 0.06 -0.04 1.46 1.27 3a1nB1 LYS 60 HG3 -0.15 0.05 0.11 -0.04 1.46 1.43 3a1nB1 LYS 60 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 3a1nB1 LYS 60 HD3 -0.22 -0.01 0.00 -0.04 1.68 1.41 3a1nB1 LYS 60 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.87 3a1nB1 LYS 60 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.85 3a1nB1 TYR 61 H -0.10 0.42 -0.36 -0.55 8.29 7.70 3a1nB1 TYR 61 HA -0.01 0.17 0.81 -0.75 4.56 4.77 3a1nB1 TYR 61 HB2 -0.03 0.06 -0.09 -0.04 3.06 2.96 3a1nB1 TYR 61 HB3 -0.02 0.00 -0.01 -0.04 2.98 2.92 3a1nB1 TYR 61 HD2 -0.03 0.14 -0.04 -0.04 7.15 7.18 3a1nB1 TYR 61 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 3a1nB1 SER 62 H -0.01 0.34 -0.37 -0.55 8.46 7.87 3a1nB1 SER 62 HA 0.02 0.07 0.36 -0.75 4.49 4.18 3a1nB1 SER 62 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.84 3a1nB1 SER 62 HB3 0.03 0.08 -0.08 -0.04 3.93 3.92 3a1nB1 ILE 63 H 0.03 0.20 -0.07 -0.55 8.25 7.86 3a1nB1 ILE 63 HA 0.04 0.14 0.32 -0.75 4.18 3.92 3a1nB1 ILE 63 HB -0.02 -0.07 0.03 -0.04 1.89 1.78 3a1nB1 ILE 63 HG12 0.05 0.05 -0.06 -0.04 1.49 1.49 3a1nB1 ILE 63 HG13 0.01 -0.14 -0.20 -0.04 1.21 0.84 3a1nB1 ILE 63 HG23 0.00 -0.05 -0.15 -0.04 0.93 0.69 3a1nB1 ILE 63 HD13 0.07 0.03 -0.32 -0.04 0.88 0.61 3a1nB1 ASP 64 H 0.03 0.88 0.51 -0.55 8.40 9.27 3a1nB1 ASP 64 HA 0.01 0.17 0.92 -0.75 4.63 4.99 3a1nB1 ASP 64 HB2 0.02 0.16 0.20 -0.04 2.71 3.05 3a1nB1 ASP 64 HB3 0.01 -0.20 0.12 -0.04 2.70 2.59 3a1nB1 ALA 65 H 0.03 0.48 0.41 -0.55 8.40 8.78 3a1nB1 ALA 65 HA 0.01 0.33 0.89 -0.75 4.34 4.82 3a1nB1 ALA 65 HB3 0.11 -0.02 -0.04 -0.04 1.41 1.42 3a1nB1 ILE 66 H -0.09 0.47 0.25 -0.55 8.25 8.33 3a1nB1 ILE 66 HA 0.04 0.31 1.08 -0.75 4.18 4.86 3a1nB1 ILE 66 HB -0.06 -0.01 0.10 -0.04 1.89 1.88 3a1nB1 ILE 66 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.36 3a1nB1 ILE 66 HG13 -0.03 0.01 -0.67 -0.04 1.21 0.47 3a1nB1 ILE 66 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.59 3a1nB1 ILE 66 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.60 3a1nB1 PHE 67 H 0.23 0.61 0.28 -0.55 8.34 8.91 3a1nB1 PHE 67 HA -0.02 0.20 0.89 -0.75 4.62 4.93 3a1nB1 PHE 67 HB2 -0.05 -0.03 0.21 -0.04 3.15 3.24 3a1nB1 PHE 67 HB3 -0.04 -0.06 0.03 -0.04 3.06 2.95 3a1nB1 PHE 67 HD2 -0.11 -0.01 -0.13 -0.04 7.28 6.99 3a1nB1 PHE 67 HE2 -0.39 0.04 -0.18 -0.04 7.38 6.80 3a1nB1 PHE 67 HZ -0.94 0.06 -0.12 -0.04 7.32 6.28 3a1nB1 HIS 68 H 0.10 0.77 0.20 -0.55 8.41 8.94 3a1nB1 HIS 68 HA 0.02 -0.12 0.74 -0.75 4.63 4.51 3a1nB1 HIS 68 HB2 -0.04 0.04 -0.01 -0.04 3.26 3.22 3a1nB1 HIS 68 HB3 -0.03 0.09 0.19 -0.04 3.20 3.40 3a1nB1 HIS 68 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.90 3a1nB1 HIS 68 HE1 -0.01 -0.13 -0.12 -0.04 7.75 7.45 3a1nB1 LEU 69 H -0.00 0.27 0.23 -0.55 8.37 8.32 3a1nB1 LEU 69 HA -0.07 0.19 0.76 -0.75 4.35 4.48 3a1nB1 LEU 69 HB2 0.00 0.50 0.13 -0.04 1.64 2.24 3a1nB1 LEU 69 HB3 -0.01 -0.14 0.08 -0.04 1.64 1.52 3a1nB1 LEU 69 HG 0.03 -0.14 -0.03 -0.04 1.64 1.46 3a1nB1 LEU 69 HD13 0.11 0.06 -0.34 -0.04 0.93 0.71 3a1nB1 LEU 69 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 3a1nB1 ALA 70 H -0.22 -0.01 -0.21 -0.55 8.40 7.42 3a1nB1 ALA 70 HA -0.05 -0.04 0.46 -0.75 4.34 3.96 3a1nB1 ALA 70 HB3 0.01 -0.03 0.03 -0.04 1.41 1.37 3a1nB1 GLY 71 H -0.01 0.13 0.22 -0.55 8.43 8.21 3a1nB1 GLY 71 HA2 0.02 -0.01 0.17 -0.51 4.01 3.68 3a1nB1 GLY 71 HA3 0.02 0.24 0.46 -0.51 4.01 4.21 3a1nB1 ILE 72 H 0.09 0.22 0.14 -0.55 8.25 8.15 3a1nB1 ILE 72 HA 0.02 0.12 0.84 -0.75 4.18 4.41 3a1nB1 ILE 72 HB 0.09 -0.02 0.11 -0.04 1.89 2.04 3a1nB1 ILE 72 HG12 0.05 -0.05 -0.14 -0.04 1.49 1.31 3a1nB1 ILE 72 HG13 0.05 0.01 -0.25 -0.04 1.21 0.99 3a1nB1 ILE 72 HG23 0.04 0.04 -0.17 -0.04 0.93 0.81 3a1nB1 ILE 72 HD13 0.03 0.04 -0.10 -0.04 0.88 0.81 3a1nB1 LEU 73 H -0.06 0.10 0.11 -0.55 8.37 7.98 3a1nB1 LEU 73 HA -0.77 0.28 0.55 -0.75 4.35 3.66 3a1nB1 LEU 73 HB2 -0.13 -0.09 0.10 -0.04 1.64 1.48 3a1nB1 LEU 73 HB3 -0.31 -0.12 0.19 -0.04 1.64 1.36 3a1nB1 LEU 73 HG -0.06 0.06 0.05 -0.04 1.64 1.65 3a1nB1 LEU 73 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 3a1nB1 LEU 73 HD23 -0.06 0.04 -0.19 -0.04 0.89 0.64 3a1nB1 SER 74 H -0.68 0.18 0.16 -0.55 8.46 7.56 3a1nB1 SER 74 HA 0.07 0.05 0.36 -0.75 4.49 4.22 3a1nB1 SER 74 HB2 0.29 0.10 0.07 -0.04 3.95 4.37 3a1nB1 SER 74 HB3 0.34 0.08 0.14 -0.04 3.93 4.44 3a1nB1 ALA 75 H -0.01 -0.02 0.04 -0.55 8.40 7.87 3a1nB1 ALA 75 HA 0.19 0.13 0.44 -0.75 4.34 4.35 3a1nB1 ALA 75 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3a1nB1 LYS 76 H 0.03 0.03 -0.11 -0.55 8.42 7.82 3a1nB1 LYS 76 HA 0.05 0.13 0.41 -0.75 4.32 4.16 3a1nB1 LYS 76 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 3a1nB1 LYS 76 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 3a1nB1 LYS 76 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 3a1nB1 LYS 76 HG3 0.03 0.01 -0.20 -0.04 1.46 1.26 3a1nB1 LYS 76 HD2 0.02 -0.03 0.09 -0.04 1.69 1.73 3a1nB1 LYS 76 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 3a1nB1 LYS 76 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3a1nB1 LYS 76 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3a1nB1 GLY 77 H 0.05 0.38 -0.45 -0.55 8.43 7.86 3a1nB1 GLY 77 HA2 0.08 0.05 0.26 -0.51 4.01 3.90 3a1nB1 GLY 77 HA3 0.12 0.02 0.22 -0.51 4.01 3.85 3a1nB1 GLU 78 H 0.13 0.42 -0.19 -0.55 8.60 8.41 3a1nB1 GLU 78 HA 0.07 0.05 0.62 -0.75 4.29 4.28 3a1nB1 GLU 78 HB2 0.25 0.08 0.18 -0.04 2.09 2.56 3a1nB1 GLU 78 HB3 0.08 0.02 0.10 -0.04 1.99 2.15 3a1nB1 GLU 78 HG2 0.17 0.09 0.12 -0.04 2.34 2.67 3a1nB1 GLU 78 HG3 0.18 0.01 0.06 -0.04 2.34 2.56 3a1nB1 LYS 79 H 0.02 0.22 -0.27 -0.55 8.42 7.84 3a1nB1 LYS 79 HA -0.12 0.10 0.61 -0.75 4.32 4.16 3a1nB1 LYS 79 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 3a1nB1 LYS 79 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.75 3a1nB1 LYS 79 HG2 -0.28 0.02 0.04 -0.04 1.46 1.20 3a1nB1 LYS 79 HG3 -0.21 0.01 0.01 -0.04 1.46 1.24 3a1nB1 LYS 79 HD2 -0.06 0.03 0.02 -0.04 1.69 1.63 3a1nB1 LYS 79 HD3 -0.11 -0.02 -0.00 -0.04 1.68 1.51 3a1nB1 LYS 79 HE2 0.13 -0.04 -0.19 -0.04 2.99 2.84 3a1nB1 LYS 79 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 3a1nB1 ASP 80 H 0.02 0.25 -0.36 -0.55 8.40 7.76 3a1nB1 ASP 80 HA 0.01 0.16 0.70 -0.75 4.63 4.74 3a1nB1 ASP 80 HB2 0.01 0.09 -0.20 -0.04 2.71 2.57 3a1nB1 ASP 80 HB3 0.03 -0.05 0.16 -0.04 2.70 2.80 3a1nB1 PRO 81 HA 0.09 0.00 0.62 -0.51 4.44 4.63 3a1nB1 PRO 81 HB2 0.05 0.01 0.05 -0.04 2.28 2.35 3a1nB1 PRO 81 HB3 0.06 0.05 0.18 -0.04 2.02 2.27 3a1nB1 PRO 81 HG2 0.02 -0.04 0.10 -0.04 2.03 2.06 3a1nB1 PRO 81 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 3a1nB1 PRO 81 HD2 0.01 0.13 0.06 -0.04 3.68 3.84 3a1nB1 PRO 81 HD3 0.02 0.29 -0.10 -0.04 3.65 3.82 3a1nB1 ALA 82 H 0.03 0.21 -0.11 -0.55 8.40 7.99 3a1nB1 ALA 82 HA 0.05 0.10 0.42 -0.75 4.34 4.16 3a1nB1 ALA 82 HB3 0.02 0.03 0.06 -0.04 1.41 1.49 3a1nB1 LEU 83 H 0.06 0.17 -0.32 -0.55 8.37 7.73 3a1nB1 LEU 83 HA 0.07 0.07 0.46 -0.75 4.35 4.20 3a1nB1 LEU 83 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 3a1nB1 LEU 83 HB3 0.05 0.20 0.13 -0.04 1.64 1.97 3a1nB1 LEU 83 HG 0.05 -0.07 -0.22 -0.04 1.64 1.36 3a1nB1 LEU 83 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 3a1nB1 LEU 83 HD23 0.03 0.01 -0.03 -0.04 0.89 0.87 3a1nB1 ALA 84 H 0.09 0.45 -0.02 -0.55 8.40 8.37 3a1nB1 ALA 84 HA 0.09 -0.07 0.40 -0.75 4.34 4.02 3a1nB1 ALA 84 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 3a1nB1 TYR 85 H 0.21 0.66 -0.17 -0.55 8.29 8.44 3a1nB1 TYR 85 HA 0.04 -0.01 0.42 -0.75 4.56 4.26 3a1nB1 TYR 85 HB2 0.03 0.02 0.11 -0.04 3.06 3.19 3a1nB1 TYR 85 HB3 0.03 0.10 0.15 -0.04 2.98 3.22 3a1nB1 TYR 85 HD2 0.02 0.01 -0.12 -0.04 7.15 7.02 3a1nB1 TYR 85 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.80 3a1nB1 LYS 86 H 0.19 0.52 -0.10 -0.55 8.42 8.49 3a1nB1 LYS 86 HA 0.12 0.01 0.42 -0.75 4.32 4.12 3a1nB1 LYS 86 HB2 0.12 0.10 0.17 -0.04 1.87 2.23 3a1nB1 LYS 86 HB3 0.08 0.00 0.19 -0.04 1.79 2.03 3a1nB1 LYS 86 HG2 0.06 -0.05 -0.19 -0.04 1.46 1.23 3a1nB1 LYS 86 HG3 0.08 0.01 0.05 -0.04 1.46 1.56 3a1nB1 LYS 86 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 3a1nB1 LYS 86 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.64 3a1nB1 LYS 86 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 3a1nB1 LYS 86 HE3 0.05 0.03 -0.01 -0.04 2.99 3.03 3a1nB1 VAL 87 H 0.06 0.57 -0.04 -0.55 8.24 8.27 3a1nB1 VAL 87 HA 0.04 0.04 0.43 -0.75 4.13 3.89 3a1nB1 VAL 87 HB 0.05 -0.08 -0.04 -0.04 2.12 2.01 3a1nB1 VAL 87 HG13 0.05 0.03 0.00 -0.04 0.97 1.01 3a1nB1 VAL 87 HG23 0.05 0.05 -0.06 -0.04 0.95 0.95 3a1nB1 ASN 88 H 0.02 0.59 -0.03 -0.55 8.53 8.57 3a1nB1 ASN 88 HA 0.04 0.10 0.51 -0.75 4.76 4.66 3a1nB1 ASN 88 HB2 -0.00 0.13 0.20 -0.04 2.88 3.16 3a1nB1 ASN 88 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 3a1nB1 ASN 88 HD21 0.30 0.34 0.17 -0.04 7.03 7.80 3a1nB1 ASN 88 HD22 0.14 -0.01 0.03 -0.04 7.74 7.86 3a1nB1 MET 89 H -0.21 0.38 0.12 -0.55 8.47 8.21 3a1nB1 MET 89 HA -0.15 0.09 0.46 -0.75 4.52 4.16 3a1nB1 MET 89 HB2 -0.83 -0.08 0.22 -0.04 2.15 1.42 3a1nB1 MET 89 HB3 -0.89 -0.00 0.16 -0.04 2.03 1.25 3a1nB1 MET 89 HG2 -0.64 -0.02 -0.01 -0.04 2.63 1.92 3a1nB1 MET 89 HG3 -0.27 0.01 -0.07 -0.04 2.56 2.19 3a1nB1 MET 89 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 3a1nB1 ASN 90 H -0.17 0.35 0.09 -0.55 8.53 8.26 3a1nB1 ASN 90 HA 0.03 0.01 0.39 -0.75 4.76 4.44 3a1nB1 ASN 90 HB2 0.02 0.43 0.26 -0.04 2.88 3.55 3a1nB1 ASN 90 HB3 0.05 -0.04 0.08 -0.04 2.79 2.84 3a1nB1 ASN 90 HD21 0.09 -0.01 0.00 -0.04 7.03 7.07 3a1nB1 ASN 90 HD22 0.00 0.01 0.02 -0.04 7.74 7.72 3a1nB1 GLY 91 H 0.01 0.21 -0.49 -0.55 8.43 7.62 3a1nB1 GLY 91 HA2 0.04 0.14 0.21 -0.51 4.01 3.89 3a1nB1 GLY 91 HA3 0.08 0.33 0.24 -0.51 4.01 4.15 3a1nB1 THR 92 H 0.07 0.62 -0.13 -0.55 8.28 8.29 3a1nB1 THR 92 HA -0.18 -0.00 0.44 -0.75 4.39 3.90 3a1nB1 THR 92 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 3a1nB1 THR 92 HG23 0.21 0.14 0.12 -0.04 1.22 1.65 3a1nB1 TYR 93 H 0.09 0.44 -0.34 -0.55 8.29 7.93 3a1nB1 TYR 93 HA -0.09 0.04 0.45 -0.75 4.56 4.20 3a1nB1 TYR 93 HB2 -0.03 0.05 0.09 -0.04 3.06 3.13 3a1nB1 TYR 93 HB3 -0.03 0.09 0.17 -0.04 2.98 3.17 3a1nB1 TYR 93 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 3a1nB1 TYR 93 HE2 0.14 0.00 -0.03 -0.04 6.85 6.92 3a1nB1 ASN 94 H 0.03 0.69 -0.03 -0.55 8.53 8.67 3a1nB1 ASN 94 HA -0.15 -0.04 0.36 -0.75 4.76 4.18 3a1nB1 ASN 94 HB2 -0.04 0.28 0.18 -0.04 2.88 3.26 3a1nB1 ASN 94 HB3 -0.05 -0.13 -0.05 -0.04 2.79 2.52 3a1nB1 ASN 94 HD21 0.05 -0.02 -0.10 -0.04 7.03 6.92 3a1nB1 ASN 94 HD22 0.02 0.09 -0.29 -0.04 7.74 7.52 3a1nB1 ILE 95 H -0.20 0.46 -0.25 -0.55 8.25 7.70 3a1nB1 ILE 95 HA -0.19 0.00 0.39 -0.75 4.18 3.63 3a1nB1 ILE 95 HB -0.37 -0.08 0.03 -0.04 1.89 1.43 3a1nB1 ILE 95 HG12 -0.25 0.08 -0.42 -0.04 1.49 0.86 3a1nB1 ILE 95 HG13 -0.20 -0.02 -0.05 -0.04 1.21 0.90 3a1nB1 ILE 95 HG23 -0.63 0.10 0.10 -0.04 0.93 0.47 3a1nB1 ILE 95 HD13 -0.35 -0.02 -0.10 -0.04 0.88 0.38 3a1nB1 LEU 96 H -0.31 0.47 -0.25 -0.55 8.37 7.74 3a1nB1 LEU 96 HA -0.31 0.06 0.43 -0.75 4.35 3.78 3a1nB1 LEU 96 HB2 -0.60 0.09 0.21 -0.04 1.64 1.30 3a1nB1 LEU 96 HB3 -1.33 -0.03 -0.00 -0.04 1.64 0.24 3a1nB1 LEU 96 HG -0.26 0.28 0.08 -0.04 1.64 1.70 3a1nB1 LEU 96 HD13 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3a1nB1 LEU 96 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.54 3a1nB1 GLU 97 H -0.40 0.56 -0.06 -0.55 8.60 8.15 3a1nB1 GLU 97 HA -0.03 0.06 0.42 -0.75 4.29 3.98 3a1nB1 GLU 97 HB2 -0.32 0.08 0.13 -0.04 2.09 1.93 3a1nB1 GLU 97 HB3 -0.13 -0.04 -0.04 -0.04 1.99 1.74 3a1nB1 GLU 97 HG2 -0.53 0.03 0.02 -0.04 2.34 1.82 3a1nB1 GLU 97 HG3 -0.57 -0.06 -0.02 -0.04 2.34 1.65 3a1nB1 ALA 98 H -0.14 0.53 -0.18 -0.55 8.40 8.06 3a1nB1 ALA 98 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 3a1nB1 ALA 98 HB3 -0.12 -0.00 0.01 -0.04 1.41 1.26 3a1nB1 ALA 99 H -0.10 0.44 -0.36 -0.55 8.40 7.83 3a1nB1 ALA 99 HA -0.03 0.02 0.35 -0.75 4.34 3.92 3a1nB1 ALA 99 HB3 -0.07 0.01 0.01 -0.04 1.41 1.32 3a1nB1 LYS 100 H -0.01 0.47 -0.09 -0.55 8.42 8.23 3a1nB1 LYS 100 HA 0.03 0.08 0.41 -0.75 4.32 4.09 3a1nB1 LYS 100 HB2 0.21 -0.05 0.10 -0.04 1.87 2.09 3a1nB1 LYS 100 HB3 0.05 -0.02 0.17 -0.04 1.79 1.95 3a1nB1 LYS 100 HG2 -0.21 0.06 0.01 -0.04 1.46 1.28 3a1nB1 LYS 100 HG3 -0.54 -0.10 -0.00 -0.04 1.46 0.78 3a1nB1 LYS 100 HD2 -0.16 0.14 -0.80 -0.04 1.69 0.83 3a1nB1 LYS 100 HD3 -0.42 -0.08 -0.11 -0.04 1.68 1.03 3a1nB1 LYS 100 HE2 -0.23 -0.10 -0.01 -0.04 2.99 2.60 3a1nB1 LYS 100 HE3 -0.05 0.08 0.10 -0.04 2.99 3.09 3a1nB1 GLN 101 H 0.01 0.43 -0.23 -0.55 8.47 8.13 3a1nB1 GLN 101 HA -0.11 -0.06 0.39 -0.75 4.36 3.83 3a1nB1 GLN 101 HB2 0.03 0.31 0.21 -0.04 2.15 2.66 3a1nB1 GLN 101 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 3a1nB1 GLN 101 HG2 -0.10 -0.04 0.03 -0.04 2.40 2.26 3a1nB1 GLN 101 HG3 -0.05 -0.11 -0.01 -0.04 2.39 2.17 3a1nB1 GLN 101 HE21 -0.15 -0.04 -0.01 -0.04 6.97 6.73 3a1nB1 GLN 101 HE22 -0.12 -0.01 0.02 -0.04 7.69 7.53 3a1nB1 HIS 102 H 0.30 0.36 -0.20 -0.55 8.41 8.32 3a1nB1 HIS 102 HA -0.03 0.06 0.62 -0.75 4.63 4.52 3a1nB1 HIS 102 HB2 -0.03 0.10 -0.00 -0.04 3.26 3.29 3a1nB1 HIS 102 HB3 -0.02 -0.11 0.09 -0.04 3.20 3.12 3a1nB1 HIS 102 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 3a1nB1 HIS 102 HE1 -0.04 -0.12 0.01 -0.04 7.75 7.55 3a1nB1 ARG 103 H 0.10 0.07 0.05 -0.55 8.46 8.13 3a1nB1 ARG 103 HA 0.02 0.24 0.77 -0.75 4.34 4.61 3a1nB1 ARG 103 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 3a1nB1 ARG 103 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 3a1nB1 ARG 103 HG2 0.04 -0.07 0.12 -0.04 1.67 1.71 3a1nB1 ARG 103 HG3 0.03 0.12 0.16 -0.04 1.67 1.94 3a1nB1 ARG 103 HD2 0.01 0.00 0.06 -0.04 3.22 3.26 3a1nB1 ARG 103 HD3 0.01 -0.05 0.05 -0.04 3.22 3.18 3a1nB1 VAL 104 H 0.03 0.54 -0.12 -0.55 8.24 8.14 3a1nB1 VAL 104 HA 0.01 0.22 0.88 -0.75 4.13 4.49 3a1nB1 VAL 104 HB 0.00 0.06 0.01 -0.04 2.12 2.16 3a1nB1 VAL 104 HG13 -0.02 -0.06 -0.38 -0.04 0.97 0.47 3a1nB1 VAL 104 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 3a1nB1 GLU 105 H 0.00 0.39 0.32 -0.55 8.60 8.78 3a1nB1 GLU 105 HA -0.00 0.01 0.45 -0.75 4.29 3.99 3a1nB1 GLU 105 HB2 -0.01 0.06 0.24 -0.04 2.09 2.33 3a1nB1 GLU 105 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.91 3a1nB1 GLU 105 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.30 3a1nB1 GLU 105 HG3 -0.00 0.10 0.16 -0.04 2.34 2.56 3a1nB1 LYS 106 H 0.00 0.30 0.21 -0.55 8.42 8.38 3a1nB1 LYS 106 HA -0.03 0.32 0.95 -0.75 4.32 4.81 3a1nB1 LYS 106 HB2 0.06 -0.12 0.03 -0.04 1.87 1.80 3a1nB1 LYS 106 HB3 -0.06 0.01 0.09 -0.04 1.79 1.80 3a1nB1 LYS 106 HG2 -0.10 0.12 -0.05 -0.04 1.46 1.40 3a1nB1 LYS 106 HG3 -0.09 -0.14 -0.37 -0.04 1.46 0.82 3a1nB1 LYS 106 HD2 -0.51 -0.08 -0.01 -0.04 1.69 1.04 3a1nB1 LYS 106 HD3 -0.31 0.07 0.03 -0.04 1.68 1.42 3a1nB1 LYS 106 HE2 -0.18 -0.05 0.00 -0.04 2.99 2.72 3a1nB1 LYS 106 HE3 -0.21 -0.11 -0.02 -0.04 2.99 2.61 3a1nB1 VAL 107 H -0.07 0.64 0.23 -0.55 8.24 8.50 3a1nB1 VAL 107 HA -0.13 0.13 0.87 -0.75 4.13 4.25 3a1nB1 VAL 107 HB -0.07 0.06 -0.09 -0.04 2.12 1.98 3a1nB1 VAL 107 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 3a1nB1 VAL 107 HG23 -0.08 -0.03 -0.20 -0.04 0.95 0.60 3a1nB1 VAL 108 H -0.29 0.74 0.42 -0.55 8.24 8.56 3a1nB1 VAL 108 HA -0.15 0.31 1.08 -0.75 4.13 4.62 3a1nB1 VAL 108 HB -0.67 -0.10 0.15 -0.04 2.12 1.46 3a1nB1 VAL 108 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.63 3a1nB1 VAL 108 HG23 -0.32 0.02 -0.12 -0.04 0.95 0.49 3a1nB1 ILE 109 H -0.07 0.69 0.37 -0.55 8.25 8.69 3a1nB1 ILE 109 HA 0.02 0.26 1.04 -0.75 4.18 4.75 3a1nB1 ILE 109 HB -0.02 -0.03 0.07 -0.04 1.89 1.86 3a1nB1 ILE 109 HG12 0.11 0.00 -0.09 -0.04 1.49 1.47 3a1nB1 ILE 109 HG13 -0.02 -0.01 -0.37 -0.04 1.21 0.77 3a1nB1 ILE 109 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 3a1nB1 ILE 109 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 3a1nB1 PRO 110 HA -0.15 0.00 0.69 -0.51 4.44 4.48 3a1nB1 PRO 110 HB2 0.17 -0.00 0.06 -0.04 2.28 2.47 3a1nB1 PRO 110 HB3 0.12 -0.02 0.06 -0.04 2.02 2.14 3a1nB1 PRO 110 HG2 0.04 0.00 0.18 -0.04 2.03 2.21 3a1nB1 PRO 110 HG3 0.08 -0.08 0.05 -0.04 2.03 2.04 3a1nB1 PRO 110 HD2 0.00 0.56 0.31 -0.04 3.68 4.50 3a1nB1 PRO 110 HD3 0.06 0.05 -0.04 -0.04 3.65 3.67 3a1nB1 SER 111 H -0.15 0.76 0.46 -0.55 8.46 8.98 3a1nB1 SER 111 HA -0.10 0.17 0.82 -0.75 4.49 4.62 3a1nB1 SER 111 HB2 -0.11 0.05 -0.05 -0.04 3.95 3.80 3a1nB1 SER 111 HB3 -0.14 -0.03 -0.23 -0.04 3.93 3.49 3a1nB1 THR 112 H -0.22 0.24 0.16 -0.55 8.28 7.91 3a1nB1 THR 112 HA -0.08 0.33 0.95 -0.75 4.39 4.83 3a1nB1 THR 112 HB 0.08 0.14 -0.21 -0.04 4.32 4.29 3a1nB1 THR 112 HG23 -0.38 -0.02 -0.10 -0.04 1.22 0.67 3a1nB1 ILE 113 H -0.29 0.43 0.18 -0.55 8.25 8.03 3a1nB1 ILE 113 HA -0.37 0.16 0.41 -0.75 4.18 3.63 3a1nB1 ILE 113 HB -0.22 0.09 0.08 -0.04 1.89 1.80 3a1nB1 ILE 113 HG12 -0.33 0.14 0.18 -0.04 1.49 1.44 3a1nB1 ILE 113 HG13 -1.28 -0.10 -0.08 -0.04 1.21 -0.29 3a1nB1 ILE 113 HG23 0.04 0.05 -0.10 -0.04 0.93 0.88 3a1nB1 ILE 113 HD13 -0.02 0.00 0.03 -0.04 0.88 0.84 3a1nB1 GLY 114 H -0.54 -0.04 -0.43 -0.55 8.43 6.88 3a1nB1 GLY 114 HA2 -0.77 0.15 0.35 -0.51 4.01 3.22 3a1nB1 GLY 114 HA3 -0.15 -0.12 0.22 -0.51 4.01 3.45 3a1nB1 VAL 115 H -0.55 0.37 -0.54 -0.55 8.24 6.96 3a1nB1 VAL 115 HA -0.20 0.06 0.46 -0.75 4.13 3.69 3a1nB1 VAL 115 HB -0.28 0.02 0.11 -0.04 2.12 1.94 3a1nB1 VAL 115 HG13 -0.28 -0.03 -0.06 -0.04 0.97 0.55 3a1nB1 VAL 115 HG23 -0.90 0.11 -0.06 -0.04 0.95 0.05 3a1nB1 PHE 116 H -0.33 0.35 -0.50 -0.55 8.34 7.31 3a1nB1 PHE 116 HA 0.02 0.11 0.78 -0.75 4.62 4.78 3a1nB1 PHE 116 HB2 -0.01 0.06 0.12 -0.04 3.15 3.28 3a1nB1 PHE 116 HB3 0.05 0.07 0.16 -0.04 3.06 3.30 3a1nB1 PHE 116 HD2 -0.07 0.09 0.07 -0.04 7.28 7.32 3a1nB1 PHE 116 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.17 3a1nB1 PHE 116 HZ -0.05 0.00 -0.10 -0.04 7.32 7.13 3a1nB1 GLY 117 H 0.25 0.11 0.15 -0.55 8.43 8.39 3a1nB1 GLY 117 HA2 0.25 0.13 0.77 -0.51 4.01 4.65 3a1nB1 GLY 117 HA3 0.16 0.19 0.25 -0.51 4.01 4.09 3a1nB1 PRO 118 HA 0.08 0.24 0.44 -0.51 4.44 4.69 3a1nB1 PRO 118 HB2 0.04 0.00 0.02 -0.04 2.28 2.31 3a1nB1 PRO 118 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 3a1nB1 PRO 118 HG2 0.06 -0.01 0.08 -0.04 2.03 2.12 3a1nB1 PRO 118 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 3a1nB1 PRO 118 HD2 0.10 0.17 0.28 -0.04 3.68 4.18 3a1nB1 PRO 118 HD3 0.10 0.09 0.25 -0.04 3.65 4.05 3a1nB1 GLU 119 H 0.07 0.03 -0.32 -0.55 8.60 7.83 3a1nB1 GLU 119 HA 0.03 0.12 0.52 -0.75 4.29 4.21 3a1nB1 GLU 119 HB2 0.05 -0.05 -0.06 -0.04 2.09 1.99 3a1nB1 GLU 119 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 3a1nB1 GLU 119 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 3a1nB1 GLU 119 HG3 0.03 0.02 -0.05 -0.04 2.34 2.31 3a1nB1 THR 120 H 0.07 0.35 -0.26 -0.55 8.28 7.89 3a1nB1 THR 120 HA -0.02 -0.03 0.58 -0.75 4.39 4.16 3a1nB1 THR 120 HB 0.02 0.19 0.16 -0.04 4.32 4.65 3a1nB1 THR 120 HG23 -0.49 0.02 0.01 -0.04 1.22 0.72 3a1nB1 PRO 121 HA -0.02 0.01 0.40 -0.51 4.44 4.32 3a1nB1 PRO 121 HB2 -0.08 0.00 0.01 -0.04 2.28 2.17 3a1nB1 PRO 121 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 3a1nB1 PRO 121 HG2 -0.05 0.03 0.13 -0.04 2.03 2.10 3a1nB1 PRO 121 HG3 -0.03 0.06 0.15 -0.04 2.03 2.17 3a1nB1 PRO 121 HD2 -0.11 0.06 0.24 -0.04 3.68 3.83 3a1nB1 PRO 121 HD3 -0.04 0.15 0.35 -0.04 3.65 4.08 3a1nB1 LYS 122 H -0.01 0.07 0.20 -0.55 8.42 8.12 3a1nB1 LYS 122 HA -0.01 0.23 0.80 -0.75 4.32 4.59 3a1nB1 LYS 122 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 3a1nB1 LYS 122 HB3 0.02 -0.10 0.15 -0.04 1.79 1.82 3a1nB1 LYS 122 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 3a1nB1 LYS 122 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 3a1nB1 LYS 122 HD2 0.05 -0.04 0.07 -0.04 1.69 1.73 3a1nB1 LYS 122 HD3 0.04 0.08 -0.15 -0.04 1.68 1.60 3a1nB1 LYS 122 HE2 0.04 0.10 -0.06 -0.04 2.99 3.03 3a1nB1 LYS 122 HE3 0.04 -0.13 0.00 -0.04 2.99 2.86 3a1nB1 ASN 123 H -0.02 0.15 -0.00 -0.55 8.53 8.11 3a1nB1 ASN 123 HA -0.01 0.14 1.01 -0.75 4.76 5.15 3a1nB1 ASN 123 HB2 0.00 0.01 0.00 -0.04 2.88 2.85 3a1nB1 ASN 123 HB3 0.01 0.02 -0.08 -0.04 2.79 2.70 3a1nB1 ASN 123 HD21 0.02 0.03 -0.10 -0.04 7.03 6.94 3a1nB1 ASN 123 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 3a1nB1 LYS 124 H -0.00 0.09 -0.13 -0.55 8.42 7.83 3a1nB1 LYS 124 HA -0.00 -0.02 -0.08 -0.75 4.32 3.46 3a1nB1 LYS 124 HB2 -0.00 0.01 -0.49 -0.04 1.87 1.35 3a1nB1 LYS 124 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 3a1nB1 LYS 124 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.32 3a1nB1 LYS 124 HG3 0.01 0.02 -0.06 -0.04 1.46 1.38 3a1nB1 LYS 124 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 3a1nB1 LYS 124 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 3a1nB1 LYS 124 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 3a1nB1 LYS 124 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3a1nB1 VAL 125 H -0.06 0.26 -0.39 -0.55 8.24 7.49 3a1nB1 VAL 125 HA -0.09 0.13 0.35 -0.75 4.13 3.77 3a1nB1 VAL 125 HB -0.26 -0.11 0.03 -0.04 2.12 1.74 3a1nB1 VAL 125 HG13 -0.36 0.07 -0.08 -0.04 0.97 0.55 3a1nB1 VAL 125 HG23 -0.17 0.01 -0.25 -0.04 0.95 0.50 3a1nB1 PRO 126 HA -0.01 0.07 0.58 -0.51 4.44 4.57 3a1nB1 PRO 126 HB2 -0.01 -0.10 0.12 -0.04 2.28 2.26 3a1nB1 PRO 126 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 3a1nB1 PRO 126 HG2 -0.02 0.18 -0.09 -0.04 2.03 2.06 3a1nB1 PRO 126 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 3a1nB1 PRO 126 HD2 -0.06 0.06 0.22 -0.04 3.68 3.86 3a1nB1 PRO 126 HD3 -0.03 0.28 0.29 -0.04 3.65 4.14 3a1nB1 SER 127 H 0.01 0.01 0.18 -0.55 8.46 8.12 3a1nB1 SER 127 HA 0.08 0.14 0.45 -0.75 4.49 4.41 3a1nB1 SER 127 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.93 3a1nB1 SER 127 HB3 -0.04 0.22 0.00 -0.04 3.93 4.07 3a1nB1 ILE 128 H 0.00 -0.01 -0.10 -0.55 8.25 7.59 3a1nB1 ILE 128 HA 0.01 0.18 0.73 -0.75 4.18 4.36 3a1nB1 ILE 128 HB -0.00 -0.07 0.17 -0.04 1.89 1.96 3a1nB1 ILE 128 HG12 -0.02 -0.15 0.00 -0.04 1.49 1.28 3a1nB1 ILE 128 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 3a1nB1 ILE 128 HG23 0.00 0.01 -0.08 -0.04 0.93 0.83 3a1nB1 ILE 128 HD13 -0.02 0.05 -0.05 -0.04 0.88 0.82 3a1nB1 THR 129 H 0.06 0.35 0.09 -0.55 8.28 8.23 3a1nB1 THR 129 HA 0.01 0.08 0.56 -0.75 4.39 4.28 3a1nB1 THR 129 HB -0.04 0.08 -0.33 -0.04 4.32 3.99 3a1nB1 THR 129 HG23 -0.01 0.08 -0.22 -0.04 1.22 1.03 3a1nB1 ILE 130 H 0.01 0.13 0.14 -0.55 8.25 7.98 3a1nB1 ILE 130 HA 0.05 0.08 0.48 -0.75 4.18 4.03 3a1nB1 ILE 130 HB 0.05 -0.03 -0.08 -0.04 1.89 1.79 3a1nB1 ILE 130 HG12 0.01 -0.03 0.12 -0.04 1.49 1.55 3a1nB1 ILE 130 HG13 0.02 0.11 -0.02 -0.04 1.21 1.27 3a1nB1 ILE 130 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 3a1nB1 ILE 130 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 3a1nB1 THR 131 H 0.07 0.17 0.07 -0.55 8.28 8.04 3a1nB1 THR 131 HA 0.19 0.17 0.94 -0.75 4.39 4.94 3a1nB1 THR 131 HB 0.10 0.05 -0.13 -0.04 4.32 4.29 3a1nB1 THR 131 HG23 0.02 -0.01 0.18 -0.04 1.22 1.37 3a1nB1 ARG 132 H 0.12 0.07 -0.13 -0.55 8.46 7.96 3a1nB1 ARG 132 HA 0.05 0.22 0.81 -0.75 4.34 4.67 3a1nB1 ARG 132 HB2 0.06 -0.04 -0.10 -0.04 1.90 1.77 3a1nB1 ARG 132 HB3 0.07 -0.11 0.13 -0.04 1.80 1.85 3a1nB1 ARG 132 HG2 0.05 0.07 -0.05 -0.04 1.67 1.70 3a1nB1 ARG 132 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 3a1nB1 ARG 132 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 3a1nB1 ARG 132 HD3 0.05 -0.05 0.01 -0.04 3.22 3.18 3a1nB1 PRO 133 HA 0.16 0.23 0.20 -0.51 4.44 4.51 3a1nB1 PRO 133 HB2 0.08 -0.27 -0.16 -0.04 2.28 1.89 3a1nB1 PRO 133 HB3 0.02 0.20 -0.02 -0.04 2.02 2.18 3a1nB1 PRO 133 HG2 0.04 -0.05 -0.12 -0.04 2.03 1.86 3a1nB1 PRO 133 HG3 -0.02 0.14 -0.25 -0.04 2.03 1.87 3a1nB1 PRO 133 HD2 0.03 0.15 -0.01 -0.04 3.68 3.81 3a1nB1 PRO 133 HD3 0.01 0.34 -0.24 -0.04 3.65 3.72 3a1nB1 ARG 134 H 0.18 0.20 0.22 -0.55 8.46 8.51 3a1nB1 ARG 134 HA 0.08 0.24 0.85 -0.75 4.34 4.76 3a1nB1 ARG 134 HB2 0.10 0.00 0.14 -0.04 1.90 2.10 3a1nB1 ARG 134 HB3 0.07 -0.04 0.19 -0.04 1.80 1.98 3a1nB1 ARG 134 HG2 0.10 0.09 0.07 -0.04 1.67 1.88 3a1nB1 ARG 134 HG3 0.07 -0.02 0.09 -0.04 1.67 1.77 3a1nB1 ARG 134 HD2 0.06 -0.06 0.05 -0.04 3.22 3.23 3a1nB1 ARG 134 HD3 0.07 0.17 -0.19 -0.04 3.22 3.23 3a1nB1 THR 135 H 0.17 0.11 -0.01 -0.55 8.28 8.01 3a1nB1 THR 135 HA 0.13 0.31 0.96 -0.75 4.39 5.03 3a1nB1 THR 135 HB 0.23 -0.07 0.12 -0.04 4.32 4.56 3a1nB1 THR 135 HG23 0.18 0.04 -0.03 -0.04 1.22 1.37 3a1nB1 MET 136 H 0.14 0.23 0.09 -0.55 8.47 8.38 3a1nB1 MET 136 HA 0.11 0.17 0.35 -0.75 4.52 4.40 3a1nB1 MET 136 HB2 0.10 0.09 0.12 -0.04 2.15 2.43 3a1nB1 MET 136 HB3 0.14 -0.04 0.07 -0.04 2.03 2.16 3a1nB1 MET 136 HG2 0.14 0.08 0.10 -0.04 2.63 2.92 3a1nB1 MET 136 HG3 0.16 -0.06 -0.27 -0.04 2.56 2.35 3a1nB1 MET 136 HE3 0.07 0.02 -0.03 -0.04 2.10 2.12 3a1nB1 TYR 137 H 0.27 0.05 -0.20 -0.55 8.29 7.86 3a1nB1 TYR 137 HA 0.06 0.14 0.32 -0.75 4.56 4.33 3a1nB1 TYR 137 HB2 0.10 0.09 -0.21 -0.04 3.06 3.01 3a1nB1 TYR 137 HB3 0.15 -0.10 0.02 -0.04 2.98 3.01 3a1nB1 TYR 137 HD2 0.12 0.14 -0.00 -0.04 7.15 7.37 3a1nB1 TYR 137 HE2 -0.00 0.05 -0.08 -0.04 6.85 6.77 3a1nB1 GLY 138 H 0.21 0.01 -0.25 -0.55 8.43 7.85 3a1nB1 GLY 138 HA2 -0.27 -0.06 0.15 -0.51 4.01 3.32 3a1nB1 GLY 138 HA3 0.04 0.27 0.20 -0.51 4.01 4.01 3a1nB1 VAL 139 H 0.05 0.44 -0.35 -0.55 8.24 7.83 3a1nB1 VAL 139 HA 0.00 0.11 0.46 -0.75 4.13 3.95 3a1nB1 VAL 139 HB 0.07 0.03 0.14 -0.04 2.12 2.33 3a1nB1 VAL 139 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 3a1nB1 VAL 139 HG23 0.06 0.03 -0.09 -0.04 0.95 0.90 3a1nB1 THR 140 H -0.00 0.54 -0.07 -0.55 8.28 8.20 3a1nB1 THR 140 HA -0.05 0.05 0.33 -0.75 4.39 3.97 3a1nB1 THR 140 HB -0.07 -0.05 -0.05 -0.04 4.32 4.12 3a1nB1 THR 140 HG23 0.02 0.08 -0.02 -0.04 1.22 1.25 3a1nB1 LYS 141 H -0.21 0.37 -0.35 -0.55 8.42 7.67 3a1nB1 LYS 141 HA -0.16 0.12 0.52 -0.75 4.32 4.04 3a1nB1 LYS 141 HB2 -0.36 0.06 0.04 -0.04 1.87 1.57 3a1nB1 LYS 141 HB3 -0.28 -0.07 0.02 -0.04 1.79 1.42 3a1nB1 LYS 141 HG2 -0.87 0.39 -0.06 -0.04 1.46 0.88 3a1nB1 LYS 141 HG3 -0.98 -0.16 -0.11 -0.04 1.46 0.16 3a1nB1 LYS 141 HD2 -0.19 0.01 -0.16 -0.04 1.69 1.30 3a1nB1 LYS 141 HD3 -0.24 -0.06 -0.08 -0.04 1.68 1.26 3a1nB1 LYS 141 HE2 -0.13 -0.09 -0.03 -0.04 2.99 2.70 3a1nB1 LYS 141 HE3 -0.14 -0.02 0.04 -0.04 2.99 2.82 3a1nB1 ILE 142 H -0.13 0.58 -0.03 -0.55 8.25 8.12 3a1nB1 ILE 142 HA -0.11 0.02 0.50 -0.75 4.18 3.83 3a1nB1 ILE 142 HB -0.10 0.08 0.20 -0.04 1.89 2.03 3a1nB1 ILE 142 HG12 -0.09 -0.05 0.10 -0.04 1.49 1.41 3a1nB1 ILE 142 HG13 -0.04 0.13 0.08 -0.04 1.21 1.35 3a1nB1 ILE 142 HG23 -0.03 0.06 0.04 -0.04 0.93 0.96 3a1nB1 ILE 142 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 3a1nB1 ALA 143 H -0.05 0.45 -0.26 -0.55 8.40 7.99 3a1nB1 ALA 143 HA -0.01 0.03 0.36 -0.75 4.34 3.97 3a1nB1 ALA 143 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3a1nB1 ALA 144 H -0.05 0.29 -0.39 -0.55 8.40 7.70 3a1nB1 ALA 144 HA -0.00 0.02 0.39 -0.75 4.34 3.99 3a1nB1 ALA 144 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 3a1nB1 GLU 145 H -0.06 0.55 -0.08 -0.55 8.60 8.47 3a1nB1 GLU 145 HA -0.03 0.01 0.35 -0.75 4.29 3.87 3a1nB1 GLU 145 HB2 -0.07 0.12 0.17 -0.04 2.09 2.27 3a1nB1 GLU 145 HB3 -0.05 0.02 -0.12 -0.04 1.99 1.81 3a1nB1 GLU 145 HG2 -0.08 -0.10 -0.06 -0.04 2.34 2.06 3a1nB1 GLU 145 HG3 -0.10 0.03 0.00 -0.04 2.34 2.23 3a1nB1 LEU 146 H -0.01 0.50 -0.25 -0.55 8.37 8.07 3a1nB1 LEU 146 HA 0.04 0.06 0.51 -0.75 4.35 4.21 3a1nB1 LEU 146 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 3a1nB1 LEU 146 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 3a1nB1 LEU 146 HG -0.01 0.13 0.06 -0.04 1.64 1.78 3a1nB1 LEU 146 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3a1nB1 LEU 146 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3a1nB1 LEU 147 H 0.05 0.57 -0.08 -0.55 8.37 8.37 3a1nB1 LEU 147 HA 0.23 0.01 0.46 -0.75 4.35 4.30 3a1nB1 LEU 147 HB2 0.07 0.24 0.21 -0.04 1.64 2.12 3a1nB1 LEU 147 HB3 0.09 0.01 -0.04 -0.04 1.64 1.65 3a1nB1 LEU 147 HG 0.28 -0.03 0.00 -0.04 1.64 1.85 3a1nB1 LEU 147 HD13 0.11 -0.01 0.00 -0.04 0.93 0.98 3a1nB1 LEU 147 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 3a1nB1 GLY 148 H 0.06 0.59 -0.19 -0.55 8.43 8.35 3a1nB1 GLY 148 HA2 0.07 0.02 0.40 -0.51 4.01 4.00 3a1nB1 GLY 148 HA3 0.04 0.08 0.24 -0.51 4.01 3.86 3a1nB1 GLN 149 H 0.09 0.45 -0.14 -0.55 8.47 8.33 3a1nB1 GLN 149 HA 0.12 0.12 0.45 -0.75 4.36 4.29 3a1nB1 GLN 149 HB2 0.03 0.04 0.17 -0.04 2.15 2.35 3a1nB1 GLN 149 HB3 0.08 0.03 0.14 -0.04 2.02 2.23 3a1nB1 GLN 149 HG2 0.05 -0.03 0.04 -0.04 2.40 2.42 3a1nB1 GLN 149 HG3 0.10 -0.06 -0.04 -0.04 2.39 2.35 3a1nB1 GLN 149 HE21 0.06 0.09 0.02 -0.04 6.97 7.11 3a1nB1 GLN 149 HE22 0.12 -0.08 0.05 -0.04 7.69 7.75 3a1nB1 TYR 150 H 0.26 0.40 -0.39 -0.55 8.29 8.01 3a1nB1 TYR 150 HA 0.00 0.03 0.49 -0.75 4.56 4.32 3a1nB1 TYR 150 HB2 0.04 0.03 0.12 -0.04 3.06 3.21 3a1nB1 TYR 150 HB3 0.14 0.09 0.20 -0.04 2.98 3.37 3a1nB1 TYR 150 HD2 -0.04 0.03 -0.05 -0.04 7.15 7.05 3a1nB1 TYR 150 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.57 3a1nB1 TYR 151 H 0.44 0.60 -0.05 -0.55 8.29 8.73 3a1nB1 TYR 151 HA -0.08 -0.04 0.44 -0.75 4.56 4.12 3a1nB1 TYR 151 HB2 0.12 0.15 0.20 -0.04 3.06 3.48 3a1nB1 TYR 151 HB3 0.13 -0.01 0.00 -0.04 2.98 3.07 3a1nB1 TYR 151 HD2 0.24 0.17 0.06 -0.04 7.15 7.58 3a1nB1 TYR 151 HE2 0.14 -0.03 -0.08 -0.04 6.85 6.85 3a1nB1 TYR 152 H 0.21 0.37 -0.37 -0.55 8.29 7.96 3a1nB1 TYR 152 HA 0.02 0.20 0.44 -0.75 4.56 4.46 3a1nB1 TYR 152 HB2 0.02 0.06 0.21 -0.04 3.06 3.31 3a1nB1 TYR 152 HB3 0.00 0.03 0.24 -0.04 2.98 3.20 3a1nB1 TYR 152 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.04 3a1nB1 TYR 152 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 3a1nB1 GLU 153 H -0.02 0.59 0.06 -0.55 8.60 8.69 3a1nB1 GLU 153 HA -0.47 0.04 0.41 -0.75 4.29 3.53 3a1nB1 GLU 153 HB2 -0.12 0.06 0.19 -0.04 2.09 2.17 3a1nB1 GLU 153 HB3 -0.15 -0.08 0.07 -0.04 1.99 1.79 3a1nB1 GLU 153 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 3a1nB1 GLU 153 HG3 0.19 0.12 0.13 -0.04 2.34 2.73 3a1nB1 LYS 154 H -0.54 0.48 -0.32 -0.55 8.42 7.48 3a1nB1 LYS 154 HA -0.52 0.09 0.76 -0.75 4.32 3.90 3a1nB1 LYS 154 HB2 -1.43 -0.06 0.05 -0.04 1.87 0.39 3a1nB1 LYS 154 HB3 -1.49 0.02 0.12 -0.04 1.79 0.40 3a1nB1 LYS 154 HG2 -1.47 -0.08 -0.06 -0.04 1.46 -0.19 3a1nB1 LYS 154 HG3 -1.84 0.04 -0.25 -0.04 1.46 -0.63 3a1nB1 LYS 154 HD2 -0.44 0.04 0.07 -0.04 1.69 1.33 3a1nB1 LYS 154 HD3 -0.42 -0.04 0.00 -0.04 1.68 1.19 3a1nB1 LYS 154 HE2 -0.15 -0.04 -0.02 -0.04 2.99 2.74 3a1nB1 LYS 154 HE3 -0.21 0.01 -0.02 -0.04 2.99 2.73 3a1nB1 PHE 155 H -0.38 0.47 0.11 -0.55 8.34 7.99 3a1nB1 PHE 155 HA -0.14 0.16 0.93 -0.75 4.62 4.82 3a1nB1 PHE 155 HB2 -0.08 0.05 0.15 -0.04 3.15 3.23 3a1nB1 PHE 155 HB3 -0.07 0.02 0.18 -0.04 3.06 3.15 3a1nB1 PHE 155 HD2 -0.33 0.04 0.01 -0.04 7.28 6.96 3a1nB1 PHE 155 HE2 -0.39 -0.04 -0.04 -0.04 7.38 6.87 3a1nB1 PHE 155 HZ -0.10 -0.06 -0.04 -0.04 7.32 7.08 3a1nB1 GLY 156 H -0.20 0.40 0.00 -0.55 8.43 8.09 3a1nB1 GLY 156 HA2 -0.27 0.12 0.38 -0.51 4.01 3.74 3a1nB1 GLY 156 HA3 -0.06 -0.01 0.47 -0.51 4.01 3.90 3a1nB1 LEU 157 H 0.14 0.15 -0.35 -0.55 8.37 7.77 3a1nB1 LEU 157 HA 0.10 0.14 0.37 -0.75 4.35 4.21 3a1nB1 LEU 157 HB2 0.27 -0.00 -0.02 -0.04 1.64 1.85 3a1nB1 LEU 157 HB3 0.20 -0.13 -0.16 -0.04 1.64 1.51 3a1nB1 LEU 157 HG 0.11 0.05 -0.12 -0.04 1.64 1.64 3a1nB1 LEU 157 HD13 0.04 -0.05 -0.09 -0.04 0.93 0.79 3a1nB1 LEU 157 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 3a1nB1 ASP 158 H 0.07 0.32 0.18 -0.55 8.40 8.42 3a1nB1 ASP 158 HA 0.14 0.12 0.59 -0.75 4.63 4.72 3a1nB1 ASP 158 HB2 0.05 0.07 0.25 -0.04 2.71 3.04 3a1nB1 ASP 158 HB3 -0.01 0.14 0.50 -0.04 2.70 3.29 3a1nB1 VAL 159 H 0.07 0.41 0.08 -0.55 8.24 8.25 3a1nB1 VAL 159 HA -0.05 0.34 1.07 -0.75 4.13 4.73 3a1nB1 VAL 159 HB -0.02 -0.05 -0.01 -0.04 2.12 1.99 3a1nB1 VAL 159 HG13 0.09 -0.00 0.03 -0.04 0.97 1.05 3a1nB1 VAL 159 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.65 3a1nB1 ARG 160 H -0.09 0.54 0.45 -0.55 8.46 8.82 3a1nB1 ARG 160 HA -0.06 0.29 0.87 -0.75 4.34 4.68 3a1nB1 ARG 160 HB2 -0.14 -0.10 -0.03 -0.04 1.90 1.59 3a1nB1 ARG 160 HB3 -0.10 -0.01 0.09 -0.04 1.80 1.74 3a1nB1 ARG 160 HG2 -0.14 0.03 -0.21 -0.04 1.67 1.32 3a1nB1 ARG 160 HG3 -0.12 -0.01 -0.50 -0.04 1.67 1.00 3a1nB1 ARG 160 HD2 -0.16 -0.05 -0.12 -0.04 3.22 2.84 3a1nB1 ARG 160 HD3 -0.21 0.03 -0.11 -0.04 3.22 2.88 3a1nB1 SER 161 H 0.02 0.55 0.41 -0.55 8.46 8.90 3a1nB1 SER 161 HA -0.08 0.11 0.68 -0.75 4.49 4.44 3a1nB1 SER 161 HB2 -0.07 0.08 0.18 -0.04 3.95 4.09 3a1nB1 SER 161 HB3 -0.05 0.10 -0.06 -0.04 3.93 3.87 3a1nB1 LEU 162 H -0.14 0.30 0.29 -0.55 8.37 8.28 3a1nB1 LEU 162 HA 0.09 0.03 0.77 -0.75 4.35 4.49 3a1nB1 LEU 162 HB2 0.05 0.10 -0.03 -0.04 1.64 1.73 3a1nB1 LEU 162 HB3 -0.00 0.04 -0.17 -0.04 1.64 1.47 3a1nB1 LEU 162 HG -0.52 -0.01 -0.40 -0.04 1.64 0.67 3a1nB1 LEU 162 HD13 -0.07 0.02 -0.25 -0.04 0.93 0.59 3a1nB1 LEU 162 HD23 -0.48 -0.02 -0.05 -0.04 0.89 0.30 3a1nB1 ARG 163 H -0.05 0.94 0.05 -0.55 8.46 8.84 3a1nB1 ARG 163 HA -0.14 0.02 0.35 -0.75 4.34 3.82 3a1nB1 ARG 163 HB2 -0.05 0.00 -0.10 -0.04 1.90 1.72 3a1nB1 ARG 163 HB3 -0.16 -0.04 -0.46 -0.04 1.80 1.10 3a1nB1 ARG 163 HG2 -0.23 -0.07 -0.17 -0.04 1.67 1.16 3a1nB1 ARG 163 HG3 -0.11 -0.13 -0.43 -0.04 1.67 0.96 3a1nB1 ARG 163 HD2 -0.01 0.06 -0.26 -0.04 3.22 2.97 3a1nB1 ARG 163 HD3 -0.41 0.01 -0.15 -0.04 3.22 2.63 3a1nB1 TYR 164 H -0.01 0.56 0.07 -0.55 8.29 8.35 3a1nB1 TYR 164 HA -0.03 0.15 0.53 -0.75 4.56 4.46 3a1nB1 TYR 164 HB2 -0.02 -0.00 0.13 -0.04 3.06 3.13 3a1nB1 TYR 164 HB3 -0.01 0.11 -0.04 -0.04 2.98 3.00 3a1nB1 TYR 164 HD2 -0.00 0.03 -0.07 -0.04 7.15 7.06 3a1nB1 TYR 164 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 3a1nB1 PRO 165 HA -0.00 0.05 0.55 -0.51 4.44 4.52 3a1nB1 PRO 165 HB2 0.03 0.22 -0.32 -0.04 2.28 2.18 3a1nB1 PRO 165 HB3 0.04 0.06 -0.00 -0.04 2.02 2.08 3a1nB1 PRO 165 HG2 0.04 0.12 -0.35 -0.04 2.03 1.80 3a1nB1 PRO 165 HG3 0.03 -0.07 -0.17 -0.04 2.03 1.78 3a1nB1 PRO 165 HD2 0.20 -0.02 -0.01 -0.04 3.68 3.81 3a1nB1 PRO 165 HD3 0.11 0.57 0.14 -0.04 3.65 4.43 3a1nB1 GLY 166 H 0.06 0.62 0.27 -0.55 8.43 8.84 3a1nB1 GLY 166 HA2 0.09 -0.06 0.51 -0.51 4.01 4.03 3a1nB1 GLY 166 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 3a1nB1 ILE 167 H 0.03 0.07 0.12 -0.55 8.25 7.92 3a1nB1 ILE 167 HA 0.02 0.32 1.07 -0.75 4.18 4.84 3a1nB1 ILE 167 HB -0.10 -0.10 0.03 -0.04 1.89 1.67 3a1nB1 ILE 167 HG12 -0.23 0.04 -0.25 -0.04 1.49 1.00 3a1nB1 ILE 167 HG13 -0.13 0.15 -0.27 -0.04 1.21 0.92 3a1nB1 ILE 167 HG23 -0.15 -0.00 -0.31 -0.04 0.93 0.42 3a1nB1 ILE 167 HD13 -0.76 -0.02 -0.11 -0.04 0.88 -0.04 3a1nB1 ILE 168 H 0.16 0.66 0.31 -0.55 8.25 8.83 3a1nB1 ILE 168 HA 0.14 0.11 0.66 -0.75 4.18 4.33 3a1nB1 ILE 168 HB 0.35 -0.10 0.07 -0.04 1.89 2.17 3a1nB1 ILE 168 HG12 0.26 0.07 -0.16 -0.04 1.49 1.62 3a1nB1 ILE 168 HG13 0.27 -0.06 -0.16 -0.04 1.21 1.22 3a1nB1 ILE 168 HG23 0.13 0.03 -0.10 -0.04 0.93 0.96 3a1nB1 ILE 168 HD13 0.46 -0.00 -0.13 -0.04 0.88 1.17 3a1nB1 SER 169 H 0.10 0.37 0.23 -0.55 8.46 8.61 3a1nB1 SER 169 HA -0.03 0.05 0.60 -0.75 4.49 4.35 3a1nB1 SER 169 HB2 -0.29 -0.08 0.12 -0.04 3.95 3.66 3a1nB1 SER 169 HB3 -0.16 0.02 -0.26 -0.04 3.93 3.49 3a1nB1 TYR 170 H -0.57 -0.01 0.18 -0.55 8.29 7.34 3a1nB1 TYR 170 HA 0.06 0.29 0.98 -0.75 4.56 5.13 3a1nB1 TYR 170 HB2 -0.03 0.13 -0.07 -0.04 3.06 3.05 3a1nB1 TYR 170 HB3 -0.03 -0.01 -0.10 -0.04 2.98 2.80 3a1nB1 TYR 170 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 3a1nB1 TYR 170 HE2 -0.30 0.01 -0.04 -0.04 6.85 6.49 3a1nB1 LYS 171 H -0.71 -0.12 0.12 -0.55 8.42 7.16 3a1nB1 LYS 171 HA -0.06 0.15 0.37 -0.75 4.32 4.03 3a1nB1 LYS 171 HB2 -0.47 -0.05 0.10 -0.04 1.87 1.41 3a1nB1 LYS 171 HB3 -0.27 -0.06 0.05 -0.04 1.79 1.46 3a1nB1 LYS 171 HG2 -0.10 0.03 -0.19 -0.04 1.46 1.16 3a1nB1 LYS 171 HG3 -0.08 0.03 0.02 -0.04 1.46 1.38 3a1nB1 LYS 171 HD2 -0.15 -0.04 -0.18 -0.04 1.69 1.29 3a1nB1 LYS 171 HD3 -0.09 0.08 -0.07 -0.04 1.68 1.57 3a1nB1 LYS 171 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.88 3a1nB1 LYS 171 HE3 -0.24 -0.09 -0.01 -0.04 2.99 2.61 3a1nB1 ALA 172 H -0.13 -0.05 -0.14 -0.55 8.40 7.53 3a1nB1 ALA 172 HA -0.03 0.17 0.68 -0.75 4.34 4.40 3a1nB1 ALA 172 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.26 3a1nB1 GLU 173 H 0.01 0.12 0.09 -0.55 8.60 8.29 3a1nB1 GLU 173 HA 0.08 0.18 0.53 -0.75 4.29 4.32 3a1nB1 GLU 173 HB2 0.00 0.03 0.04 -0.04 2.09 2.13 3a1nB1 GLU 173 HB3 0.07 0.08 0.08 -0.04 1.99 2.18 3a1nB1 GLU 173 HG2 0.01 -0.08 0.15 -0.04 2.34 2.38 3a1nB1 GLU 173 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 3a1nB1 PRO 174 HA 0.00 -0.05 0.39 -0.51 4.44 4.27 3a1nB1 PRO 174 HB2 0.00 -0.15 0.06 -0.04 2.28 2.15 3a1nB1 PRO 174 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 3a1nB1 PRO 174 HG2 -0.17 0.04 0.06 -0.04 2.03 1.92 3a1nB1 PRO 174 HG3 -0.37 0.05 0.03 -0.04 2.03 1.70 3a1nB1 PRO 174 HD2 -0.21 0.15 0.20 -0.04 3.68 3.79 3a1nB1 PRO 174 HD3 -0.12 0.22 0.18 -0.04 3.65 3.89 3a1nB1 THR 175 H 0.02 -0.04 0.14 -0.55 8.28 7.86 3a1nB1 THR 175 HA 0.01 0.36 0.93 -0.75 4.39 4.94 3a1nB1 THR 175 HB 0.01 -0.00 0.21 -0.04 4.32 4.49 3a1nB1 THR 175 HG23 0.00 0.08 -0.11 -0.04 1.22 1.15 3a1nB1 ALA 176 H 0.05 0.19 -0.09 -0.55 8.40 8.00 3a1nB1 ALA 176 HA 0.05 0.05 0.28 -0.75 4.34 3.97 3a1nB1 ALA 176 HB3 -0.01 0.07 -0.01 -0.04 1.41 1.41 3a1nB1 GLY 177 H 0.06 -0.06 -0.34 -0.55 8.43 7.54 3a1nB1 GLY 177 HA2 0.02 0.04 0.53 -0.51 4.01 4.09 3a1nB1 GLY 177 HA3 0.05 0.01 0.31 -0.51 4.01 3.87 3a1nB1 THR 178 H 0.06 0.00 0.22 -0.55 8.28 8.01 3a1nB1 THR 178 HA 0.07 0.11 0.39 -0.75 4.39 4.21 3a1nB1 THR 178 HB 0.25 -0.06 0.15 -0.04 4.32 4.61 3a1nB1 THR 178 HG23 -0.21 0.08 -0.05 -0.04 1.22 1.00 3a1nB1 THR 179 H 0.23 0.01 -0.19 -0.55 8.28 7.78 3a1nB1 THR 179 HA 0.34 0.27 0.73 -0.75 4.39 4.97 3a1nB1 THR 179 HB 0.18 0.05 0.14 -0.04 4.32 4.65 3a1nB1 THR 179 HG23 0.37 0.03 -0.03 -0.04 1.22 1.55 3a1nB1 ASP 180 H 0.23 0.33 -0.41 -0.55 8.40 8.00 3a1nB1 ASP 180 HA 0.10 0.15 0.36 -0.75 4.63 4.48 3a1nB1 ASP 180 HB2 0.20 0.25 0.08 -0.04 2.71 3.21 3a1nB1 ASP 180 HB3 0.14 0.01 0.12 -0.04 2.70 2.94 3a1nB1 TYR 181 H 0.34 0.25 -0.53 -0.55 8.29 7.80 3a1nB1 TYR 181 HA 0.11 0.06 0.42 -0.75 4.56 4.39 3a1nB1 TYR 181 HB2 -0.21 -0.01 0.09 -0.04 3.06 2.89 3a1nB1 TYR 181 HB3 -0.63 0.04 0.08 -0.04 2.98 2.42 3a1nB1 TYR 181 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 3a1nB1 TYR 181 HE2 0.14 0.05 -0.05 -0.04 6.85 6.95 3a1nB1 ALA 182 H -0.54 0.42 -0.26 -0.55 8.40 7.47 3a1nB1 ALA 182 HA -0.56 0.08 0.31 -0.75 4.34 3.41 3a1nB1 ALA 182 HB3 -0.14 0.03 0.00 -0.04 1.41 1.26 3a1nB1 VAL 183 H 0.01 0.30 -0.61 -0.55 8.24 7.38 3a1nB1 VAL 183 HA 0.34 0.21 0.95 -0.75 4.13 4.88 3a1nB1 VAL 183 HB 0.12 -0.06 0.10 -0.04 2.12 2.25 3a1nB1 VAL 183 HG13 0.05 -0.07 0.18 -0.04 0.97 1.10 3a1nB1 VAL 183 HG23 0.15 0.04 0.00 -0.04 0.95 1.10 3a1nB1 GLU 184 H 0.04 0.42 0.21 -0.55 8.60 8.73 3a1nB1 GLU 184 HA -0.12 0.09 0.41 -0.75 4.29 3.92 3a1nB1 GLU 184 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 3a1nB1 GLU 184 HB3 0.22 0.04 0.04 -0.04 1.99 2.24 3a1nB1 GLU 184 HG2 0.05 0.03 0.06 -0.04 2.34 2.45 3a1nB1 GLU 184 HG3 0.15 0.08 0.05 -0.04 2.34 2.58 3a1nB1 ILE 185 H -0.25 0.48 -0.19 -0.55 8.25 7.74 3a1nB1 ILE 185 HA -0.87 0.02 0.33 -0.75 4.18 2.90 3a1nB1 ILE 185 HB -0.27 0.06 0.05 -0.04 1.89 1.69 3a1nB1 ILE 185 HG12 -0.05 0.04 -0.19 -0.04 1.49 1.25 3a1nB1 ILE 185 HG13 0.18 -0.02 -0.00 -0.04 1.21 1.33 3a1nB1 ILE 185 HG23 -0.47 -0.01 -0.20 -0.04 0.93 0.21 3a1nB1 ILE 185 HD13 0.25 -0.01 -0.12 -0.04 0.88 0.95 3a1nB1 PHE 186 H 0.09 0.24 -0.36 -0.55 8.34 7.76 3a1nB1 PHE 186 HA -0.18 0.03 0.33 -0.75 4.62 4.05 3a1nB1 PHE 186 HB2 0.10 0.17 0.07 -0.04 3.15 3.45 3a1nB1 PHE 186 HB3 -0.06 0.02 -0.09 -0.04 3.06 2.89 3a1nB1 PHE 186 HD2 -0.05 0.04 0.03 -0.04 7.28 7.25 3a1nB1 PHE 186 HE2 -0.08 0.08 0.06 -0.04 7.38 7.40 3a1nB1 PHE 186 HZ -0.14 -0.09 -0.05 -0.04 7.32 7.00 3a1nB1 TYR 187 H 0.51 0.28 -0.25 -0.55 8.29 8.28 3a1nB1 TYR 187 HA 0.00 0.09 0.39 -0.75 4.56 4.28 3a1nB1 TYR 187 HB2 0.07 0.14 0.19 -0.04 3.06 3.42 3a1nB1 TYR 187 HB3 -0.08 -0.00 -0.01 -0.04 2.98 2.85 3a1nB1 TYR 187 HD2 0.05 0.04 0.05 -0.04 7.15 7.25 3a1nB1 TYR 187 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 3a1nB1 TYR 188 H 0.35 0.34 -0.10 -0.55 8.29 8.33 3a1nB1 TYR 188 HA 0.12 0.04 0.40 -0.75 4.56 4.36 3a1nB1 TYR 188 HB2 0.16 0.04 0.09 -0.04 3.06 3.31 3a1nB1 TYR 188 HB3 0.36 0.19 -0.19 -0.04 2.98 3.30 3a1nB1 TYR 188 HD2 0.12 0.19 -0.13 -0.04 7.15 7.29 3a1nB1 TYR 188 HE2 0.18 -0.03 -0.01 -0.04 6.85 6.95 3a1nB1 ALA 189 H -0.26 0.51 -0.15 -0.55 8.40 7.94 3a1nB1 ALA 189 HA -0.70 0.02 0.39 -0.75 4.34 3.30 3a1nB1 ALA 189 HB3 -0.88 0.01 0.07 -0.04 1.41 0.57 3a1nB1 VAL 190 H -0.11 0.60 -0.09 -0.55 8.24 8.09 3a1nB1 VAL 190 HA -0.08 0.03 0.41 -0.75 4.13 3.73 3a1nB1 VAL 190 HB -0.08 -0.04 0.08 -0.04 2.12 2.04 3a1nB1 VAL 190 HG13 -0.07 0.04 0.00 -0.04 0.97 0.90 3a1nB1 VAL 190 HG23 -0.10 0.06 -0.07 -0.04 0.95 0.80 3a1nB1 LYS 191 H -0.03 0.29 -0.57 -0.55 8.42 7.56 3a1nB1 LYS 191 HA -0.01 0.12 0.70 -0.75 4.32 4.37 3a1nB1 LYS 191 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 3a1nB1 LYS 191 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.78 3a1nB1 LYS 191 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 3a1nB1 LYS 191 HG3 -0.05 0.14 -0.01 -0.04 1.46 1.49 3a1nB1 LYS 191 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.51 3a1nB1 LYS 191 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 3a1nB1 LYS 191 HE2 -0.12 0.31 -0.47 -0.04 2.99 2.67 3a1nB1 LYS 191 HE3 -0.24 -0.05 -0.07 -0.04 2.99 2.58 3a1nB1 ARG 192 H 0.02 0.40 -0.40 -0.55 8.46 7.93 3a1nB1 ARG 192 HA 0.15 0.00 0.27 -0.75 4.34 4.00 3a1nB1 ARG 192 HB2 0.05 0.12 -0.22 -0.04 1.90 1.81 3a1nB1 ARG 192 HB3 0.08 -0.08 0.12 -0.04 1.80 1.88 3a1nB1 ARG 192 HG2 0.06 -0.09 -0.00 -0.04 1.67 1.59 3a1nB1 ARG 192 HG3 0.02 0.12 -0.14 -0.04 1.67 1.63 3a1nB1 ARG 192 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 3a1nB1 ARG 192 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3a1nB1 GLU 193 H 0.22 0.54 -0.15 -0.55 8.60 8.65 3a1nB1 GLU 193 HA 0.17 0.14 0.78 -0.75 4.29 4.62 3a1nB1 GLU 193 HB2 0.28 -0.06 -0.01 -0.04 2.09 2.26 3a1nB1 GLU 193 HB3 0.29 -0.01 -0.00 -0.04 1.99 2.22 3a1nB1 GLU 193 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.34 3a1nB1 GLU 193 HG3 0.07 0.18 -0.21 -0.04 2.34 2.34 3a1nB1 LYS 194 H 0.16 0.11 0.10 -0.55 8.42 8.23 3a1nB1 LYS 194 HA 0.02 0.16 0.49 -0.75 4.32 4.24 3a1nB1 LYS 194 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 3a1nB1 LYS 194 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 3a1nB1 LYS 194 HG2 -0.11 -0.04 -0.54 -0.04 1.46 0.74 3a1nB1 LYS 194 HG3 -0.15 -0.04 -0.38 -0.04 1.46 0.85 3a1nB1 LYS 194 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 3a1nB1 LYS 194 HD3 -0.10 -0.04 -0.20 -0.04 1.68 1.29 3a1nB1 LYS 194 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 3a1nB1 LYS 194 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 3a1nB1 TYR 195 H -0.09 0.68 0.39 -0.55 8.29 8.71 3a1nB1 TYR 195 HA -0.53 0.16 0.88 -0.75 4.56 4.32 3a1nB1 TYR 195 HB2 0.16 0.09 0.03 -0.04 3.06 3.30 3a1nB1 TYR 195 HB3 -0.11 0.00 0.17 -0.04 2.98 3.00 3a1nB1 TYR 195 HD2 -0.87 0.04 -0.07 -0.04 7.15 6.21 3a1nB1 TYR 195 HE2 -0.06 -0.05 -0.07 -0.04 6.85 6.63 3a1nB1 LYS 196 H -0.81 0.21 0.10 -0.55 8.42 7.36 3a1nB1 LYS 196 HA -0.48 0.23 0.90 -0.75 4.32 4.21 3a1nB1 LYS 196 HB2 -0.31 -0.03 0.15 -0.04 1.87 1.65 3a1nB1 LYS 196 HB3 -0.24 0.01 -0.03 -0.04 1.79 1.49 3a1nB1 LYS 196 HG2 -0.19 0.01 -0.14 -0.04 1.46 1.10 3a1nB1 LYS 196 HG3 -0.19 0.03 -0.18 -0.04 1.46 1.07 3a1nB1 LYS 196 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 3a1nB1 LYS 196 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.49 3a1nB1 LYS 196 HE2 -0.06 -0.00 -0.09 -0.04 2.99 2.80 3a1nB1 LYS 196 HE3 -0.03 0.04 -0.08 -0.04 2.99 2.88 3a1nB1 CYS 197 H -0.66 0.74 0.29 -0.55 8.50 8.32 3a1nB1 CYS 197 HA -0.59 0.02 0.65 -0.75 4.58 3.91 3a1nB1 CYS 197 HB2 -0.32 0.04 0.00 -0.04 2.97 2.65 3a1nB1 CYS 197 HB3 -0.53 0.06 0.08 -0.04 2.97 2.54 3a1nB1 TYR 198 H -0.65 0.10 0.15 -0.55 8.29 7.34 3a1nB1 TYR 198 HA -0.10 0.36 0.51 -0.75 4.56 4.58 3a1nB1 TYR 198 HB2 -0.09 -0.21 0.18 -0.04 3.06 2.90 3a1nB1 TYR 198 HB3 -0.07 0.15 0.05 -0.04 2.98 3.07 3a1nB1 TYR 198 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 3a1nB1 TYR 198 HE2 0.10 0.11 -0.01 -0.04 6.85 7.00 3a1nB1 LEU 199 H -0.35 0.08 -0.16 -0.55 8.37 7.40 3a1nB1 LEU 199 HA -0.08 0.11 0.92 -0.75 4.35 4.55 3a1nB1 LEU 199 HB2 -0.52 -0.01 0.03 -0.04 1.64 1.10 3a1nB1 LEU 199 HB3 -0.19 0.09 0.08 -0.04 1.64 1.58 3a1nB1 LEU 199 HG -0.31 -0.10 -0.03 -0.04 1.64 1.17 3a1nB1 LEU 199 HD13 -0.03 0.04 0.01 -0.04 0.93 0.91 3a1nB1 LEU 199 HD23 0.04 0.01 -0.24 -0.04 0.89 0.66 3a1nB1 ALA 200 H -0.08 0.12 0.12 -0.55 8.40 8.01 3a1nB1 ALA 200 HA -0.10 0.12 0.34 -0.75 4.34 3.95 3a1nB1 ALA 200 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 3a1nB1 PRO 201 HA -0.53 0.04 0.39 -0.51 4.44 3.83 3a1nB1 PRO 201 HB2 -0.35 0.04 0.05 -0.04 2.28 1.97 3a1nB1 PRO 201 HB3 -0.73 0.05 0.08 -0.04 2.02 1.38 3a1nB1 PRO 201 HG2 -0.53 0.10 0.08 -0.04 2.03 1.64 3a1nB1 PRO 201 HG3 -1.91 0.06 0.08 -0.04 2.03 0.22 3a1nB1 PRO 201 HD2 -0.26 0.11 0.17 -0.04 3.68 3.66 3a1nB1 PRO 201 HD3 -0.29 0.13 0.20 -0.04 3.65 3.66 3a1nB1 ASN 202 H -0.14 0.14 -0.28 -0.55 8.53 7.71 3a1nB1 ASN 202 HA -0.02 0.12 0.89 -0.75 4.76 5.00 3a1nB1 ASN 202 HB2 -0.06 0.03 0.07 -0.04 2.88 2.87 3a1nB1 ASN 202 HB3 -0.02 0.04 0.18 -0.04 2.79 2.95 3a1nB1 ASN 202 HD21 -0.04 0.03 -0.04 -0.04 7.03 6.93 3a1nB1 ASN 202 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.68 3a1nB1 ARG 203 H -0.06 0.46 -0.41 -0.55 8.46 7.89 3a1nB1 ARG 203 HA -0.01 0.14 0.55 -0.75 4.34 4.26 3a1nB1 ARG 203 HB2 -0.07 -0.17 0.08 -0.04 1.90 1.70 3a1nB1 ARG 203 HB3 -0.07 0.00 0.16 -0.04 1.80 1.84 3a1nB1 ARG 203 HG2 -0.06 -0.14 0.00 -0.04 1.67 1.43 3a1nB1 ARG 203 HG3 0.01 0.13 -0.23 -0.04 1.67 1.53 3a1nB1 ARG 203 HD2 -0.04 0.11 -0.32 -0.04 3.22 2.93 3a1nB1 ARG 203 HD3 -0.01 0.09 -0.02 -0.04 3.22 3.23 3a1nB1 ALA 204 H 0.04 0.27 0.15 -0.55 8.40 8.31 3a1nB1 ALA 204 HA 0.09 0.12 0.37 -0.75 4.34 4.16 3a1nB1 ALA 204 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 3a1nB1 LEU 205 H 0.01 0.35 0.37 -0.55 8.37 8.56 3a1nB1 LEU 205 HA 0.11 0.34 0.86 -0.75 4.35 4.91 3a1nB1 LEU 205 HB2 0.10 -0.10 0.05 -0.04 1.64 1.64 3a1nB1 LEU 205 HB3 0.17 0.02 0.11 -0.04 1.64 1.90 3a1nB1 LEU 205 HG 0.13 0.02 -0.56 -0.04 1.64 1.19 3a1nB1 LEU 205 HD13 0.26 -0.07 -0.05 -0.04 0.93 1.03 3a1nB1 LEU 205 HD23 0.35 0.07 0.03 -0.04 0.89 1.31 3a1nB1 PRO 206 HA 0.01 0.15 0.87 -0.51 4.44 4.96 3a1nB1 PRO 206 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 3a1nB1 PRO 206 HB3 0.04 -0.07 0.04 -0.04 2.02 1.99 3a1nB1 PRO 206 HG2 0.06 -0.17 0.15 -0.04 2.03 2.03 3a1nB1 PRO 206 HG3 0.07 0.07 -0.06 -0.04 2.03 2.06 3a1nB1 PRO 206 HD2 0.15 0.05 0.27 -0.04 3.68 4.12 3a1nB1 PRO 206 HD3 0.09 0.32 -0.05 -0.04 3.65 3.97 3a1nB1 MET 207 H -0.02 0.74 0.58 -0.55 8.47 9.22 3a1nB1 MET 207 HA 0.02 0.24 0.84 -0.75 4.52 4.87 3a1nB1 MET 207 HB2 0.13 -0.05 -0.04 -0.04 2.15 2.14 3a1nB1 MET 207 HB3 0.22 -0.05 0.05 -0.04 2.03 2.21 3a1nB1 MET 207 HG2 -0.14 0.21 -0.69 -0.04 2.63 1.96 3a1nB1 MET 207 HG3 -0.90 0.01 -0.17 -0.04 2.56 1.46 3a1nB1 MET 207 HE3 0.11 0.01 -0.01 -0.04 2.10 2.17 3a1nB1 MET 208 H 0.09 0.56 0.33 -0.55 8.47 8.90 3a1nB1 MET 208 HA -0.35 0.04 0.52 -0.75 4.52 3.98 3a1nB1 MET 208 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 3a1nB1 MET 208 HB3 -0.06 0.00 -0.15 -0.04 2.03 1.78 3a1nB1 MET 208 HG2 0.02 0.09 -0.22 -0.04 2.63 2.47 3a1nB1 MET 208 HG3 -0.00 -0.03 -0.36 -0.04 2.56 2.12 3a1nB1 MET 208 HE3 0.24 0.01 -0.33 -0.04 2.10 1.98 3a1nB1 TYR 209 H 0.21 0.16 0.18 -0.55 8.29 8.29 3a1nB1 TYR 209 HA 0.04 0.22 0.81 -0.75 4.56 4.88 3a1nB1 TYR 209 HB2 0.20 0.04 0.09 -0.04 3.06 3.35 3a1nB1 TYR 209 HB3 -0.02 -0.09 0.14 -0.04 2.98 2.96 3a1nB1 TYR 209 HD2 -0.22 0.05 0.04 -0.04 7.15 6.98 3a1nB1 TYR 209 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 3a1nB1 MET 210 H -0.27 0.68 0.35 -0.55 8.47 8.68 3a1nB1 MET 210 HA -0.25 -0.01 0.27 -0.75 4.52 3.78 3a1nB1 MET 210 HB2 -0.30 0.08 0.13 -0.04 2.15 2.02 3a1nB1 MET 210 HB3 -0.57 0.01 0.15 -0.04 2.03 1.57 3a1nB1 MET 210 HG2 -0.33 0.01 -0.01 -0.04 2.63 2.26 3a1nB1 MET 210 HG3 -0.34 0.03 -0.17 -0.04 2.56 2.03 3a1nB1 MET 210 HE3 -0.20 0.04 -0.23 -0.04 2.10 1.68 3a1nB1 PRO 211 HA -0.26 0.13 0.47 -0.51 4.44 4.27 3a1nB1 PRO 211 HB2 -0.62 -0.05 0.04 -0.04 2.28 1.60 3a1nB1 PRO 211 HB3 -0.30 0.12 0.04 -0.04 2.02 1.83 3a1nB1 PRO 211 HG2 -0.96 0.08 0.01 -0.04 2.03 1.12 3a1nB1 PRO 211 HG3 -0.53 0.10 0.02 -0.04 2.03 1.58 3a1nB1 PRO 211 HD2 -1.22 -0.01 -0.17 -0.04 3.68 2.23 3a1nB1 PRO 211 HD3 -1.23 0.08 0.08 -0.04 3.65 2.55 3a1nB1 ASP 212 H -0.09 0.22 -0.08 -0.55 8.40 7.90 3a1nB1 ASP 212 HA 0.09 0.12 0.50 -0.75 4.63 4.58 3a1nB1 ASP 212 HB2 0.11 0.04 0.13 -0.04 2.71 2.95 3a1nB1 ASP 212 HB3 0.15 0.09 0.03 -0.04 2.70 2.93 3a1nB1 ALA 213 H -0.07 0.33 -0.30 -0.55 8.40 7.81 3a1nB1 ALA 213 HA 0.20 0.03 0.29 -0.75 4.34 4.11 3a1nB1 ALA 213 HB3 -0.31 0.02 -0.07 -0.04 1.41 1.01 3a1nB1 LEU 214 H -0.20 0.56 -0.20 -0.55 8.37 7.98 3a1nB1 LEU 214 HA -0.24 0.02 0.39 -0.75 4.35 3.76 3a1nB1 LEU 214 HB2 -0.48 0.13 0.17 -0.04 1.64 1.42 3a1nB1 LEU 214 HB3 -1.47 0.04 -0.08 -0.04 1.64 0.08 3a1nB1 LEU 214 HG -0.58 0.02 -0.13 -0.04 1.64 0.92 3a1nB1 LEU 214 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.55 3a1nB1 LEU 214 HD23 -0.31 -0.00 -0.13 -0.04 0.89 0.41 3a1nB1 LYS 215 H -0.08 0.44 -0.06 -0.55 8.42 8.16 3a1nB1 LYS 215 HA 0.15 0.06 0.36 -0.75 4.32 4.14 3a1nB1 LYS 215 HB2 0.13 0.04 0.12 -0.04 1.87 2.11 3a1nB1 LYS 215 HB3 0.14 0.02 0.12 -0.04 1.79 2.03 3a1nB1 LYS 215 HG2 0.17 0.03 -0.11 -0.04 1.46 1.50 3a1nB1 LYS 215 HG3 0.19 0.01 0.02 -0.04 1.46 1.63 3a1nB1 LYS 215 HD2 0.12 -0.05 -0.04 -0.04 1.69 1.68 3a1nB1 LYS 215 HD3 0.12 0.04 -0.05 -0.04 1.68 1.75 3a1nB1 LYS 215 HE2 0.19 0.03 -0.03 -0.04 2.99 3.14 3a1nB1 LYS 215 HE3 0.19 -0.01 -0.01 -0.04 2.99 3.12 3a1nB1 ALA 216 H 0.21 0.55 -0.26 -0.55 8.40 8.35 3a1nB1 ALA 216 HA 0.59 0.03 0.34 -0.75 4.34 4.54 3a1nB1 ALA 216 HB3 0.50 0.02 0.02 -0.04 1.41 1.90 3a1nB1 LEU 217 H 0.14 0.42 -0.28 -0.55 8.37 8.10 3a1nB1 LEU 217 HA -0.06 -0.01 0.33 -0.75 4.35 3.87 3a1nB1 LEU 217 HB2 0.20 0.05 0.08 -0.04 1.64 1.93 3a1nB1 LEU 217 HB3 0.07 0.11 0.07 -0.04 1.64 1.85 3a1nB1 LEU 217 HG 0.34 0.04 -0.17 -0.04 1.64 1.81 3a1nB1 LEU 217 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3a1nB1 LEU 217 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.92 3a1nB1 VAL 218 H 0.09 0.49 -0.14 -0.55 8.24 8.14 3a1nB1 VAL 218 HA 0.34 0.05 0.41 -0.75 4.13 4.18 3a1nB1 VAL 218 HB 0.29 0.02 -0.04 -0.04 2.12 2.35 3a1nB1 VAL 218 HG13 0.20 0.02 -0.06 -0.04 0.97 1.08 3a1nB1 VAL 218 HG23 0.26 0.03 0.04 -0.04 0.95 1.24 3a1nB1 ASP 219 H 0.13 0.66 -0.14 -0.55 8.40 8.51 3a1nB1 ASP 219 HA 0.13 0.04 0.40 -0.75 4.63 4.44 3a1nB1 ASP 219 HB2 0.38 0.01 0.09 -0.04 2.71 3.15 3a1nB1 ASP 219 HB3 0.44 0.09 -0.06 -0.04 2.70 3.13 3a1nB1 LEU 220 H -0.49 0.50 -0.23 -0.55 8.37 7.60 3a1nB1 LEU 220 HA -1.61 -0.01 0.34 -0.75 4.35 2.31 3a1nB1 LEU 220 HB2 -1.04 0.14 0.11 -0.04 1.64 0.81 3a1nB1 LEU 220 HB3 -0.47 0.09 -0.02 -0.04 1.64 1.20 3a1nB1 LEU 220 HG -1.32 -0.09 -0.08 -0.04 1.64 0.10 3a1nB1 LEU 220 HD13 -0.23 -0.01 -0.27 -0.04 0.93 0.37 3a1nB1 LEU 220 HD23 -0.72 0.02 -0.06 -0.04 0.89 0.09 3a1nB1 TYR 221 H -0.03 0.41 -0.25 -0.55 8.29 7.87 3a1nB1 TYR 221 HA -0.20 0.02 0.33 -0.75 4.56 3.95 3a1nB1 TYR 221 HB2 -0.08 -0.09 0.04 -0.04 3.06 2.89 3a1nB1 TYR 221 HB3 0.13 0.04 0.14 -0.04 2.98 3.26 3a1nB1 TYR 221 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.98 3a1nB1 TYR 221 HE2 -0.19 -0.02 -0.10 -0.04 6.85 6.50 3a1nB1 GLU 222 H 0.02 0.37 -0.35 -0.55 8.60 8.09 3a1nB1 GLU 222 HA -0.27 0.10 0.63 -0.75 4.29 3.99 3a1nB1 GLU 222 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 3a1nB1 GLU 222 HB3 0.04 -0.10 0.07 -0.04 1.99 1.96 3a1nB1 GLU 222 HG2 0.24 -0.03 -0.07 -0.04 2.34 2.44 3a1nB1 GLU 222 HG3 0.35 0.28 0.00 -0.04 2.34 2.94 3a1nB1 ALA 223 H -0.17 0.30 -0.42 -0.55 8.40 7.56 3a1nB1 ALA 223 HA -0.01 -0.07 0.37 -0.75 4.34 3.87 3a1nB1 ALA 223 HB3 -0.12 0.02 0.05 -0.04 1.41 1.31 3a1nB1 ASP 224 H 0.00 0.05 0.16 -0.55 8.40 8.06 3a1nB1 ASP 224 HA -0.04 0.12 0.51 -0.75 4.63 4.47 3a1nB1 ASP 224 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 3a1nB1 ASP 224 HB3 0.01 -0.09 0.10 -0.04 2.70 2.68 3a1nB1 ARG 225 H -0.04 0.17 0.19 -0.55 8.46 8.23 3a1nB1 ARG 225 HA -0.06 0.15 0.34 -0.75 4.34 4.02 3a1nB1 ARG 225 HB2 -0.03 0.05 0.18 -0.04 1.90 2.05 3a1nB1 ARG 225 HB3 0.00 -0.07 0.08 -0.04 1.80 1.78 3a1nB1 ARG 225 HG2 -0.01 0.03 0.09 -0.04 1.67 1.74 3a1nB1 ARG 225 HG3 0.02 0.06 0.06 -0.04 1.67 1.77 3a1nB1 ARG 225 HD2 0.09 -0.03 -0.26 -0.04 3.22 2.98 3a1nB1 ARG 225 HD3 0.23 0.07 -0.02 -0.04 3.22 3.46 3a1nB1 ASP 226 H 0.01 0.02 -0.22 -0.55 8.40 7.65 3a1nB1 ASP 226 HA 0.05 0.27 0.74 -0.75 4.63 4.94 3a1nB1 ASP 226 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 3a1nB1 ASP 226 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 3a1nB1 LYS 227 H 0.02 0.46 -0.35 -0.55 8.42 7.99 3a1nB1 LYS 227 HA 0.04 0.22 0.98 -0.75 4.32 4.80 3a1nB1 LYS 227 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 3a1nB1 LYS 227 HB3 0.06 0.07 0.10 -0.04 1.79 1.98 3a1nB1 LYS 227 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.31 3a1nB1 LYS 227 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 3a1nB1 LYS 227 HD2 0.05 0.01 0.09 -0.04 1.69 1.80 3a1nB1 LYS 227 HD3 0.05 0.04 0.17 -0.04 1.68 1.90 3a1nB1 LYS 227 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 3a1nB1 LYS 227 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 3a1nB1 LEU 228 H 0.03 0.27 -0.17 -0.55 8.37 7.96 3a1nB1 LEU 228 HA 0.17 0.01 0.69 -0.75 4.35 4.46 3a1nB1 LEU 228 HB2 -0.03 0.17 0.05 -0.04 1.64 1.80 3a1nB1 LEU 228 HB3 0.13 -0.18 -0.05 -0.04 1.64 1.49 3a1nB1 LEU 228 HG 0.00 0.11 -0.13 -0.04 1.64 1.58 3a1nB1 LEU 228 HD13 -0.11 0.04 -0.07 -0.04 0.93 0.74 3a1nB1 LEU 228 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.86 3a1nB1 VAL 229 H 0.16 -0.05 0.14 -0.55 8.24 7.95 3a1nB1 VAL 229 HA 0.04 0.34 0.92 -0.75 4.13 4.67 3a1nB1 VAL 229 HB 0.04 0.02 -0.00 -0.04 2.12 2.13 3a1nB1 VAL 229 HG13 0.06 0.05 -0.17 -0.04 0.97 0.86 3a1nB1 VAL 229 HG23 0.07 -0.01 0.08 -0.04 0.95 1.04 3a1nB1 LEU 230 H 0.07 -0.01 0.13 -0.55 8.37 8.02 3a1nB1 LEU 230 HA -0.10 0.11 0.42 -0.75 4.35 4.03 3a1nB1 LEU 230 HB2 -0.15 -0.04 0.08 -0.04 1.64 1.50 3a1nB1 LEU 230 HB3 -0.67 -0.09 0.03 -0.04 1.64 0.87 3a1nB1 LEU 230 HG -0.55 0.13 -0.39 -0.04 1.64 0.79 3a1nB1 LEU 230 HD13 -0.13 0.02 -0.00 -0.04 0.93 0.77 3a1nB1 LEU 230 HD23 -0.46 -0.02 -0.23 -0.04 0.89 0.14 3a1nB1 ARG 231 H 0.10 -0.06 -0.19 -0.55 8.46 7.75 3a1nB1 ARG 231 HA 0.20 -0.02 0.27 -0.75 4.34 4.04 3a1nB1 ARG 231 HB2 -0.15 0.04 -0.32 -0.04 1.90 1.42 3a1nB1 ARG 231 HB3 -0.13 0.25 -0.18 -0.04 1.80 1.70 3a1nB1 ARG 231 HG2 -0.14 -0.01 -0.19 -0.04 1.67 1.29 3a1nB1 ARG 231 HG3 -0.17 -0.08 -0.01 -0.04 1.67 1.36 3a1nB1 ARG 231 HD2 -0.74 -0.01 -0.05 -0.04 3.22 2.38 3a1nB1 ARG 231 HD3 -0.49 0.05 0.02 -0.04 3.22 2.76 3a1nB1 ASN 232 H -0.18 0.78 -0.07 -0.55 8.53 8.51 3a1nB1 ASN 232 HA -0.05 0.05 0.99 -0.75 4.76 5.00 3a1nB1 ASN 232 HB2 -0.05 0.07 0.13 -0.04 2.88 2.99 3a1nB1 ASN 232 HB3 -0.05 -0.06 -0.01 -0.04 2.79 2.63 3a1nB1 ASN 232 HD21 -0.02 0.25 -0.30 -0.04 7.03 6.92 3a1nB1 ASN 232 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.57 3a1nB1 GLY 233 H -0.06 0.21 -0.05 -0.55 8.43 7.99 3a1nB1 GLY 233 HA2 -0.09 -0.04 0.11 -0.51 4.01 3.49 3a1nB1 GLY 233 HA3 -0.10 0.22 0.61 -0.51 4.01 4.23 3a1nB1 TYR 234 H 0.09 0.36 0.02 -0.55 8.29 8.20 3a1nB1 TYR 234 HA 0.03 0.00 0.37 -0.75 4.56 4.20 3a1nB1 TYR 234 HB2 0.16 -0.02 0.11 -0.04 3.06 3.27 3a1nB1 TYR 234 HB3 0.11 0.02 -0.09 -0.04 2.98 2.98 3a1nB1 TYR 234 HD2 0.08 0.07 -0.16 -0.04 7.15 7.10 3a1nB1 TYR 234 HE2 0.09 0.13 -0.08 -0.04 6.85 6.94 3a1nB1 ASN 235 H 0.07 0.07 0.22 -0.55 8.53 8.33 3a1nB1 ASN 235 HA 0.04 0.10 0.46 -0.75 4.76 4.61 3a1nB1 ASN 235 HB2 0.03 -0.02 0.16 -0.04 2.88 3.00 3a1nB1 ASN 235 HB3 0.03 -0.07 -0.23 -0.04 2.79 2.48 3a1nB1 ASN 235 HD21 0.03 0.21 -0.46 -0.04 7.03 6.77 3a1nB1 ASN 235 HD22 0.01 0.18 -0.01 -0.04 7.74 7.88 3a1nB1 VAL 236 H -0.04 0.46 0.15 -0.55 8.24 8.26 3a1nB1 VAL 236 HA -0.47 0.07 0.72 -0.75 4.13 3.70 3a1nB1 VAL 236 HB -0.18 0.05 -0.22 -0.04 2.12 1.73 3a1nB1 VAL 236 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.67 3a1nB1 VAL 236 HG23 -1.17 0.01 -0.15 -0.04 0.95 -0.40 3a1nB1 THR 237 H 0.08 0.30 0.08 -0.55 8.28 8.19 3a1nB1 THR 237 HA 0.05 0.12 0.43 -0.75 4.39 4.23 3a1nB1 THR 237 HB 0.03 0.10 -0.32 -0.04 4.32 4.08 3a1nB1 THR 237 HG23 0.06 -0.01 -0.30 -0.04 1.22 0.94 3a1nB1 ALA 238 H -0.17 0.33 0.34 -0.55 8.40 8.36 3a1nB1 ALA 238 HA -0.02 0.18 0.95 -0.75 4.34 4.70 3a1nB1 ALA 238 HB3 -0.49 0.02 0.15 -0.04 1.41 1.04 3a1nB1 TYR 239 H -0.31 0.39 0.46 -0.55 8.29 8.28 3a1nB1 TYR 239 HA 0.09 0.12 0.53 -0.75 4.56 4.54 3a1nB1 TYR 239 HB2 0.19 0.06 0.07 -0.04 3.06 3.34 3a1nB1 TYR 239 HB3 0.13 0.10 0.14 -0.04 2.98 3.31 3a1nB1 TYR 239 HD2 0.16 0.03 -0.22 -0.04 7.15 7.08 3a1nB1 TYR 239 HE2 0.25 0.13 -0.27 -0.04 6.85 6.92 3a1nB1 THR 240 H 0.25 0.24 0.24 -0.55 8.28 8.46 3a1nB1 THR 240 HA 0.02 0.34 1.11 -0.75 4.39 5.10 3a1nB1 THR 240 HB 0.10 -0.09 0.06 -0.04 4.32 4.35 3a1nB1 THR 240 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.00 3a1nB1 PHE 241 H -0.18 0.57 0.34 -0.55 8.34 8.52 3a1nB1 PHE 241 HA 0.10 0.07 0.51 -0.75 4.62 4.54 3a1nB1 PHE 241 HB2 0.08 -0.07 0.10 -0.04 3.15 3.22 3a1nB1 PHE 241 HB3 0.07 0.10 -0.10 -0.04 3.06 3.08 3a1nB1 PHE 241 HD2 0.10 0.05 -0.46 -0.04 7.28 6.93 3a1nB1 PHE 241 HE2 0.16 -0.04 -0.16 -0.04 7.38 7.29 3a1nB1 PHE 241 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.27 3a1nB1 THR 242 H 0.30 0.06 0.15 -0.55 8.28 8.24 3a1nB1 THR 242 HA 0.20 0.47 0.57 -0.75 4.39 4.87 3a1nB1 THR 242 HB 0.07 0.22 0.16 -0.04 4.32 4.73 3a1nB1 THR 242 HG23 0.08 0.03 -0.27 -0.04 1.22 1.02 3a1nB1 PRO 243 HA 0.47 0.03 0.40 -0.51 4.44 4.83 3a1nB1 PRO 243 HB2 0.18 0.05 -0.01 -0.04 2.28 2.46 3a1nB1 PRO 243 HB3 -0.14 -0.04 0.00 -0.04 2.02 1.80 3a1nB1 PRO 243 HG2 -0.26 0.18 -0.10 -0.04 2.03 1.81 3a1nB1 PRO 243 HG3 -0.64 -0.02 0.01 -0.04 2.03 1.34 3a1nB1 PRO 243 HD2 -0.00 0.13 0.01 -0.04 3.68 3.78 3a1nB1 PRO 243 HD3 0.05 0.51 0.17 -0.04 3.65 4.34 3a1nB1 SER 244 H 0.11 0.62 0.01 -0.55 8.46 8.65 3a1nB1 SER 244 HA 0.26 0.07 0.37 -0.75 4.49 4.43 3a1nB1 SER 244 HB2 -0.04 0.08 0.12 -0.04 3.95 4.06 3a1nB1 SER 244 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 3a1nB1 GLU 245 H 0.14 0.05 -0.28 -0.55 8.60 7.96 3a1nB1 GLU 245 HA 0.06 0.10 0.39 -0.75 4.29 4.09 3a1nB1 GLU 245 HB2 0.16 -0.02 0.18 -0.04 2.09 2.37 3a1nB1 GLU 245 HB3 0.05 0.05 -0.02 -0.04 1.99 2.02 3a1nB1 GLU 245 HG2 0.07 0.08 0.03 -0.04 2.34 2.48 3a1nB1 GLU 245 HG3 0.10 -0.03 0.06 -0.04 2.34 2.43 3a1nB1 LEU 246 H 0.04 0.51 -0.11 -0.55 8.37 8.27 3a1nB1 LEU 246 HA -0.33 -0.01 0.35 -0.75 4.35 3.61 3a1nB1 LEU 246 HB2 -0.77 -0.02 0.01 -0.04 1.64 0.83 3a1nB1 LEU 246 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 3a1nB1 LEU 246 HG -0.28 0.03 -0.27 -0.04 1.64 1.09 3a1nB1 LEU 246 HD13 -0.43 -0.01 -0.01 -0.04 0.93 0.43 3a1nB1 LEU 246 HD23 -0.18 0.01 -0.06 -0.04 0.89 0.62 3a1nB1 TYR 247 H 0.20 0.53 -0.34 -0.55 8.29 8.13 3a1nB1 TYR 247 HA 0.12 0.01 0.33 -0.75 4.56 4.27 3a1nB1 TYR 247 HB2 0.07 -0.04 0.03 -0.04 3.06 3.08 3a1nB1 TYR 247 HB3 0.07 0.14 0.18 -0.04 2.98 3.34 3a1nB1 TYR 247 HD2 -0.11 -0.01 -0.08 -0.04 7.15 6.91 3a1nB1 TYR 247 HE2 -0.35 0.02 -0.29 -0.04 6.85 6.19 3a1nB1 SER 248 H 0.08 0.54 -0.02 -0.55 8.46 8.52 3a1nB1 SER 248 HA -0.41 0.06 0.31 -0.75 4.49 3.70 3a1nB1 SER 248 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.89 3a1nB1 SER 248 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 3a1nB1 LYS 249 H -0.10 0.49 -0.31 -0.55 8.42 7.95 3a1nB1 LYS 249 HA -0.08 0.05 0.47 -0.75 4.32 4.00 3a1nB1 LYS 249 HB2 -0.14 0.09 0.09 -0.04 1.87 1.86 3a1nB1 LYS 249 HB3 -0.10 -0.07 -0.04 -0.04 1.79 1.53 3a1nB1 LYS 249 HG2 -0.06 -0.01 -0.00 -0.04 1.46 1.34 3a1nB1 LYS 249 HG3 -0.07 0.09 -0.01 -0.04 1.46 1.43 3a1nB1 LYS 249 HD2 -0.15 -0.02 -0.14 -0.04 1.69 1.35 3a1nB1 LYS 249 HD3 -0.13 -0.06 -0.08 -0.04 1.68 1.36 3a1nB1 LYS 249 HE2 -0.06 -0.08 -0.03 -0.04 2.99 2.78 3a1nB1 LYS 249 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.88 3a1nB1 ILE 250 H -0.14 0.57 -0.12 -0.55 8.25 8.01 3a1nB1 ILE 250 HA -0.10 -0.01 0.47 -0.75 4.18 3.79 3a1nB1 ILE 250 HB -0.08 0.17 0.15 -0.04 1.89 2.10 3a1nB1 ILE 250 HG12 -0.27 -0.06 -0.00 -0.04 1.49 1.12 3a1nB1 ILE 250 HG13 -0.26 0.09 0.05 -0.04 1.21 1.04 3a1nB1 ILE 250 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 3a1nB1 ILE 250 HD13 -0.83 -0.03 -0.15 -0.04 0.88 -0.18 3a1nB1 LYS 251 H -0.21 0.51 -0.22 -0.55 8.42 7.95 3a1nB1 LYS 251 HA -0.03 0.22 0.16 -0.75 4.32 3.92 3a1nB1 LYS 251 HB2 -0.59 0.01 -0.02 -0.04 1.87 1.23 3a1nB1 LYS 251 HB3 -0.24 0.09 0.02 -0.04 1.79 1.62 3a1nB1 LYS 251 HG2 -0.08 -0.07 -0.06 -0.04 1.46 1.21 3a1nB1 LYS 251 HG3 -0.07 0.15 0.03 -0.04 1.46 1.52 3a1nB1 LYS 251 HD2 -0.37 -0.07 -0.05 -0.04 1.69 1.16 3a1nB1 LYS 251 HD3 -0.13 -0.09 -0.03 -0.04 1.68 1.39 3a1nB1 LYS 251 HE2 0.06 -0.13 0.01 -0.04 2.99 2.89 3a1nB1 LYS 251 HE3 0.00 -0.05 0.03 -0.04 2.99 2.94 3a1nB1 GLU 252 H -0.09 0.28 -0.50 -0.55 8.60 7.74 3a1nB1 GLU 252 HA -0.05 0.02 0.34 -0.75 4.29 3.85 3a1nB1 GLU 252 HB2 -0.06 0.22 0.09 -0.04 2.09 2.30 3a1nB1 GLU 252 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 3a1nB1 GLU 252 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 3a1nB1 GLU 252 HG3 -0.07 0.25 0.09 -0.04 2.34 2.57 3a1nB1 ARG 253 H -0.05 0.32 -0.51 -0.55 8.46 7.66 3a1nB1 ARG 253 HA -0.03 0.10 0.78 -0.75 4.34 4.43 3a1nB1 ARG 253 HB2 -0.05 0.11 0.12 -0.04 1.90 2.05 3a1nB1 ARG 253 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.65 3a1nB1 ARG 253 HG2 -0.03 -0.08 -0.02 -0.04 1.67 1.49 3a1nB1 ARG 253 HG3 -0.04 0.00 -0.03 -0.04 1.67 1.56 3a1nB1 ARG 253 HD2 -0.05 -0.03 -0.14 -0.04 3.22 2.96 3a1nB1 ARG 253 HD3 -0.04 0.06 0.03 -0.04 3.22 3.22 3a1nB1 ILE 254 H -0.04 0.56 0.03 -0.55 8.25 8.25 3a1nB1 ILE 254 HA -0.01 0.16 0.85 -0.75 4.18 4.43 3a1nB1 ILE 254 HB -0.07 -0.03 0.13 -0.04 1.89 1.88 3a1nB1 ILE 254 HG12 -0.04 0.08 -0.13 -0.04 1.49 1.36 3a1nB1 ILE 254 HG13 -0.06 -0.11 -0.34 -0.04 1.21 0.67 3a1nB1 ILE 254 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 3a1nB1 ILE 254 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.57 3a1nB1 PRO 255 HA 0.01 0.10 0.47 -0.51 4.44 4.51 3a1nB1 PRO 255 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.21 3a1nB1 PRO 255 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 3a1nB1 PRO 255 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 3a1nB1 PRO 255 HG3 0.00 0.02 0.02 -0.04 2.03 2.02 3a1nB1 PRO 255 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 3a1nB1 PRO 255 HD3 -0.01 0.23 -0.28 -0.04 3.65 3.55 3a1nB1 GLU 256 H 0.06 0.08 -0.29 -0.55 8.60 7.90 3a1nB1 GLU 256 HA 0.06 0.06 0.41 -0.75 4.29 4.07 3a1nB1 GLU 256 HB2 0.08 0.02 -0.01 -0.04 2.09 2.14 3a1nB1 GLU 256 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 3a1nB1 GLU 256 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 3a1nB1 GLU 256 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.31 3a1nB1 PHE 257 H 0.22 0.28 -0.32 -0.55 8.34 7.96 3a1nB1 PHE 257 HA 0.09 -0.00 0.22 -0.75 4.62 4.17 3a1nB1 PHE 257 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 3a1nB1 PHE 257 HB3 -0.01 0.04 0.02 -0.04 3.06 3.08 3a1nB1 PHE 257 HD2 0.03 0.06 -0.09 -0.04 7.28 7.23 3a1nB1 PHE 257 HE2 0.16 -0.04 -0.08 -0.04 7.38 7.38 3a1nB1 PHE 257 HZ 0.03 -0.15 -0.01 -0.04 7.32 7.15 3a1nB1 GLU 258 H -0.07 0.23 0.05 -0.55 8.60 8.26 3a1nB1 GLU 258 HA -0.09 0.20 0.88 -0.75 4.29 4.52 3a1nB1 GLU 258 HB2 -0.05 -0.10 -0.00 -0.04 2.09 1.89 3a1nB1 GLU 258 HB3 -0.11 -0.05 0.03 -0.04 1.99 1.81 3a1nB1 GLU 258 HG2 0.04 0.32 -0.25 -0.04 2.34 2.41 3a1nB1 GLU 258 HG3 0.00 -0.07 -0.05 -0.04 2.34 2.18 3a1nB1 ILE 259 H -0.45 0.28 0.19 -0.55 8.25 7.72 3a1nB1 ILE 259 HA -0.44 0.20 1.01 -0.75 4.18 4.20 3a1nB1 ILE 259 HB -0.88 0.03 -0.22 -0.04 1.89 0.78 3a1nB1 ILE 259 HG12 -0.97 0.00 -0.13 -0.04 1.49 0.35 3a1nB1 ILE 259 HG13 -0.35 0.06 0.09 -0.04 1.21 0.96 3a1nB1 ILE 259 HG23 -1.16 -0.01 -0.10 -0.04 0.93 -0.38 3a1nB1 ILE 259 HD13 -0.19 -0.03 -0.11 -0.04 0.88 0.51 3a1nB1 GLU 260 H -0.50 0.78 0.45 -0.55 8.60 8.79 3a1nB1 GLU 260 HA -0.27 0.15 0.84 -0.75 4.29 4.25 3a1nB1 GLU 260 HB2 -0.14 0.02 0.07 -0.04 2.09 2.00 3a1nB1 GLU 260 HB3 -0.19 0.02 -0.18 -0.04 1.99 1.60 3a1nB1 GLU 260 HG2 -0.25 0.02 -0.09 -0.04 2.34 1.97 3a1nB1 GLU 260 HG3 -0.21 -0.05 -0.38 -0.04 2.34 1.66 3a1nB1 TYR 261 H 0.02 0.20 0.14 -0.55 8.29 8.10 3a1nB1 TYR 261 HA -0.18 0.25 1.15 -0.75 4.56 5.02 3a1nB1 TYR 261 HB2 -0.11 -0.00 0.16 -0.04 3.06 3.07 3a1nB1 TYR 261 HB3 -0.12 0.00 -0.03 -0.04 2.98 2.79 3a1nB1 TYR 261 HD2 -0.16 0.15 -0.05 -0.04 7.15 7.05 3a1nB1 TYR 261 HE2 -0.18 0.02 -0.14 -0.04 6.85 6.51 3a1nB1 LYS 262 H -0.09 0.65 0.05 -0.55 8.42 8.47 3a1nB1 LYS 262 HA -0.01 0.16 0.79 -0.75 4.32 4.50 3a1nB1 LYS 262 HB2 -0.07 -0.02 0.02 -0.04 1.87 1.76 3a1nB1 LYS 262 HB3 -0.02 0.01 0.06 -0.04 1.79 1.79 3a1nB1 LYS 262 HG2 -0.04 0.07 -0.07 -0.04 1.46 1.38 3a1nB1 LYS 262 HG3 -0.09 -0.07 -0.37 -0.04 1.46 0.89 3a1nB1 LYS 262 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.54 3a1nB1 LYS 262 HD3 -0.07 -0.02 -0.08 -0.04 1.68 1.46 3a1nB1 LYS 262 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3a1nB1 LYS 262 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 3a1nB1 GLU 263 H 0.01 0.11 -0.14 -0.55 8.60 8.04 3a1nB1 GLU 263 HA 0.04 0.14 0.47 -0.75 4.29 4.18 3a1nB1 GLU 263 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 3a1nB1 GLU 263 HB3 -0.01 -0.09 -0.24 -0.04 1.99 1.60 3a1nB1 GLU 263 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3a1nB1 GLU 263 HG3 -0.02 -0.01 -0.04 -0.04 2.34 2.23 3a1nB1 ASP 264 H 0.02 0.22 0.34 -0.55 8.40 8.44 3a1nB1 ASP 264 HA 0.06 0.30 0.84 -0.75 4.63 5.08 3a1nB1 ASP 264 HB2 0.21 -0.13 0.27 -0.04 2.71 3.02 3a1nB1 ASP 264 HB3 0.07 0.20 0.02 -0.04 2.70 2.95 3a1nB1 PHE 265 H 0.39 0.26 0.19 -0.55 8.34 8.63 3a1nB1 PHE 265 HA -0.03 0.11 0.39 -0.75 4.62 4.33 3a1nB1 PHE 265 HB2 -0.03 0.06 0.13 -0.04 3.15 3.27 3a1nB1 PHE 265 HB3 -0.03 0.09 0.18 -0.04 3.06 3.26 3a1nB1 PHE 265 HD2 -0.04 -0.00 0.03 -0.04 7.28 7.22 3a1nB1 PHE 265 HE2 -0.07 0.05 0.05 -0.04 7.38 7.38 3a1nB1 PHE 265 HZ -0.07 0.01 -0.02 -0.04 7.32 7.19 3a1nB1 ARG 266 H -0.76 0.11 -0.36 -0.55 8.46 6.89 3a1nB1 ARG 266 HA -0.58 0.03 0.51 -0.75 4.34 3.55 3a1nB1 ARG 266 HB2 -0.34 0.06 0.05 -0.04 1.90 1.62 3a1nB1 ARG 266 HB3 -0.20 0.01 0.08 -0.04 1.80 1.65 3a1nB1 ARG 266 HG2 -0.68 -0.12 0.06 -0.04 1.67 0.88 3a1nB1 ARG 266 HG3 -1.99 -0.01 0.03 -0.04 1.67 -0.35 3a1nB1 ARG 266 HD2 -0.57 -0.00 -0.16 -0.04 3.22 2.45 3a1nB1 ARG 266 HD3 -0.41 0.11 -0.00 -0.04 3.22 2.89 3a1nB1 ASP 267 H -0.13 0.62 -0.03 -0.55 8.40 8.31 3a1nB1 ASP 267 HA -0.11 0.04 0.61 -0.75 4.63 4.41 3a1nB1 ASP 267 HB2 -0.04 0.17 0.34 -0.04 2.71 3.14 3a1nB1 ASP 267 HB3 -0.05 0.14 0.11 -0.04 2.70 2.86 3a1nB1 LYS 268 H -0.09 0.21 -0.20 -0.55 8.42 7.78 3a1nB1 LYS 268 HA -0.07 0.10 0.44 -0.75 4.32 4.03 3a1nB1 LYS 268 HB2 -0.01 0.14 0.16 -0.04 1.87 2.12 3a1nB1 LYS 268 HB3 -0.02 0.04 0.04 -0.04 1.79 1.80 3a1nB1 LYS 268 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 3a1nB1 LYS 268 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 3a1nB1 LYS 268 HD2 0.05 -0.04 0.03 -0.04 1.69 1.68 3a1nB1 LYS 268 HD3 0.01 0.04 0.01 -0.04 1.68 1.71 3a1nB1 LYS 268 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3a1nB1 LYS 268 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 3a1nB1 ILE 269 H -0.21 0.24 -0.24 -0.55 8.25 7.48 3a1nB1 ILE 269 HA -0.25 0.08 0.42 -0.75 4.18 3.68 3a1nB1 ILE 269 HB -0.39 0.12 0.22 -0.04 1.89 1.80 3a1nB1 ILE 269 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 3a1nB1 ILE 269 HG13 -0.09 0.24 0.09 -0.04 1.21 1.40 3a1nB1 ILE 269 HG23 -0.63 -0.04 -0.13 -0.04 0.93 0.09 3a1nB1 ILE 269 HD13 -0.03 -0.06 -0.07 -0.04 0.88 0.68 3a1nB1 ALA 270 H -0.43 0.45 -0.04 -0.55 8.40 7.82 3a1nB1 ALA 270 HA -1.02 0.00 0.37 -0.75 4.34 2.94 3a1nB1 ALA 270 HB3 -0.17 -0.00 0.09 -0.04 1.41 1.29 3a1nB1 ALA 271 H -0.21 0.35 -0.40 -0.55 8.40 7.60 3a1nB1 ALA 271 HA -0.04 0.05 0.39 -0.75 4.34 3.98 3a1nB1 ALA 271 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 3a1nB1 THR 272 H -0.23 0.32 -0.44 -0.55 8.28 7.38 3a1nB1 THR 272 HA 0.05 0.09 0.55 -0.75 4.39 4.32 3a1nB1 THR 272 HB 0.13 -0.12 0.15 -0.04 4.32 4.43 3a1nB1 THR 272 HG23 -0.02 0.03 0.08 -0.04 1.22 1.27 3a1nB1 TRP 273 H 0.08 0.35 -0.41 -0.55 7.97 7.44 3a1nB1 TRP 273 HA 0.14 0.15 0.64 -0.75 4.62 4.80 3a1nB1 TRP 273 HB2 0.09 0.09 0.05 -0.04 3.23 3.42 3a1nB1 TRP 273 HB3 0.15 0.01 0.05 -0.04 3.23 3.40 3a1nB1 TRP 273 HD1 0.13 0.20 -0.48 -0.04 7.22 7.03 3a1nB1 TRP 273 HE1 0.11 -0.06 0.03 -0.04 10.20 10.23 3a1nB1 TRP 273 HE3 0.09 0.14 -0.03 -0.04 7.59 7.76 3a1nB1 TRP 273 HZ2 0.16 -0.13 -0.01 -0.04 7.44 7.42 3a1nB1 TRP 273 HZ3 0.09 -0.08 -0.07 -0.04 7.13 7.03 3a1nB1 TRP 273 HH2 0.08 -0.23 -0.01 -0.04 7.19 6.99 3a1nB1 PRO 274 HA 0.07 0.07 0.60 -0.51 4.44 4.67 3a1nB1 PRO 274 HB2 -0.06 -0.04 -0.02 -0.04 2.28 2.12 3a1nB1 PRO 274 HB3 -0.11 0.38 0.11 -0.04 2.02 2.36 3a1nB1 PRO 274 HG2 0.06 -0.10 -0.05 -0.04 2.03 1.90 3a1nB1 PRO 274 HG3 -0.40 0.02 0.00 -0.04 2.03 1.62 3a1nB1 PRO 274 HD2 0.33 -0.01 0.19 -0.04 3.68 4.15 3a1nB1 PRO 274 HD3 0.18 0.18 0.13 -0.04 3.65 4.10 3a1nB1 GLU 275 H 0.04 0.37 0.37 -0.55 8.60 8.84 3a1nB1 GLU 275 HA 0.09 0.26 0.51 -0.75 4.29 4.39 3a1nB1 GLU 275 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 3a1nB1 GLU 275 HB3 0.05 -0.17 -0.09 -0.04 1.99 1.74 3a1nB1 GLU 275 HG2 0.06 0.11 0.06 -0.04 2.34 2.52 3a1nB1 GLU 275 HG3 0.05 0.08 0.09 -0.04 2.34 2.52 3a1nB1 SER 276 H 0.02 0.50 0.20 -0.55 8.46 8.63 3a1nB1 SER 276 HA 0.04 0.13 0.69 -0.75 4.49 4.59 3a1nB1 SER 276 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 3a1nB1 SER 276 HB3 0.05 0.06 -0.17 -0.04 3.93 3.83 3a1nB1 LEU 277 H 0.03 0.15 0.04 -0.55 8.37 8.04 3a1nB1 LEU 277 HA -0.03 0.24 0.90 -0.75 4.35 4.71 3a1nB1 LEU 277 HB2 0.03 -0.10 -0.30 -0.04 1.64 1.23 3a1nB1 LEU 277 HB3 0.02 0.14 -0.17 -0.04 1.64 1.59 3a1nB1 LEU 277 HG 0.04 -0.09 -0.24 -0.04 1.64 1.31 3a1nB1 LEU 277 HD13 0.07 0.02 -0.19 -0.04 0.93 0.79 3a1nB1 LEU 277 HD23 0.02 0.06 -0.28 -0.04 0.89 0.65 3a1nB1 ASP 278 H -0.01 0.88 -0.08 -0.55 8.40 8.64 3a1nB1 ASP 278 HA 0.02 0.09 0.68 -0.75 4.63 4.66 3a1nB1 ASP 278 HB2 -0.00 0.10 -0.23 -0.04 2.71 2.54 3a1nB1 ASP 278 HB3 -0.01 0.08 -0.31 -0.04 2.70 2.42 3a1nB1 SER 279 H 0.04 0.22 -0.01 -0.55 8.46 8.16 3a1nB1 SER 279 HA -0.01 0.27 0.88 -0.75 4.49 4.88 3a1nB1 SER 279 HB2 -0.11 0.04 0.19 -0.04 3.95 4.02 3a1nB1 SER 279 HB3 -0.02 -0.05 -0.27 -0.04 3.93 3.55 3a1nB1 SER 280 H 0.01 0.14 -0.22 -0.55 8.46 7.85 3a1nB1 SER 280 HA -0.00 0.12 0.38 -0.75 4.49 4.23 3a1nB1 SER 280 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 3a1nB1 SER 280 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.96 3a1nB1 GLU 281 H 0.01 0.12 -0.18 -0.55 8.60 8.00 3a1nB1 GLU 281 HA 0.03 0.11 0.44 -0.75 4.29 4.11 3a1nB1 GLU 281 HB2 0.09 -0.02 0.09 -0.04 2.09 2.21 3a1nB1 GLU 281 HB3 0.14 0.05 0.02 -0.04 1.99 2.16 3a1nB1 GLU 281 HG2 0.03 0.09 0.06 -0.04 2.34 2.47 3a1nB1 GLU 281 HG3 0.02 -0.06 0.06 -0.04 2.34 2.32 3a1nB1 ALA 282 H -0.07 0.21 -0.25 -0.55 8.40 7.73 3a1nB1 ALA 282 HA -0.81 0.07 0.42 -0.75 4.34 3.26 3a1nB1 ALA 282 HB3 -0.67 0.04 0.03 -0.04 1.41 0.77 3a1nB1 SER 283 H -0.17 0.32 -0.19 -0.55 8.46 7.87 3a1nB1 SER 283 HA -0.28 -0.01 0.48 -0.75 4.49 3.93 3a1nB1 SER 283 HB2 -0.06 -0.01 0.13 -0.04 3.95 3.97 3a1nB1 SER 283 HB3 -0.08 0.02 -0.00 -0.04 3.93 3.82 3a1nB1 ASN 284 H -0.10 0.62 0.02 -0.55 8.53 8.52 3a1nB1 ASN 284 HA -0.04 0.08 0.47 -0.75 4.76 4.51 3a1nB1 ASN 284 HB2 -0.01 -0.04 0.14 -0.04 2.88 2.93 3a1nB1 ASN 284 HB3 -0.00 0.01 0.03 -0.04 2.79 2.78 3a1nB1 ASN 284 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 3a1nB1 ASN 284 HD22 -0.02 0.05 0.01 -0.04 7.74 7.75 3a1nB1 GLU 285 H -0.10 0.42 -0.08 -0.55 8.60 8.29 3a1nB1 GLU 285 HA 0.07 0.16 0.65 -0.75 4.29 4.42 3a1nB1 GLU 285 HB2 0.14 -0.00 0.15 -0.04 2.09 2.34 3a1nB1 GLU 285 HB3 0.26 0.04 0.09 -0.04 1.99 2.33 3a1nB1 GLU 285 HG2 0.12 0.06 0.07 -0.04 2.34 2.55 3a1nB1 GLU 285 HG3 0.15 0.11 0.16 -0.04 2.34 2.72 3a1nB1 TRP 286 H -0.47 0.31 -0.07 -0.55 7.97 7.19 3a1nB1 TRP 286 HA -0.02 0.25 0.79 -0.75 4.62 4.88 3a1nB1 TRP 286 HB2 -0.04 0.03 0.09 -0.04 3.23 3.27 3a1nB1 TRP 286 HB3 -0.08 0.06 -0.05 -0.04 3.23 3.11 3a1nB1 TRP 286 HD1 -0.38 -0.05 -0.11 -0.04 7.22 6.63 3a1nB1 TRP 286 HE1 -2.31 -0.10 -0.04 -0.04 10.20 7.71 3a1nB1 TRP 286 HE3 0.03 0.05 -0.18 -0.04 7.59 7.45 3a1nB1 TRP 286 HZ2 -0.38 -0.07 -0.10 -0.04 7.44 6.85 3a1nB1 TRP 286 HZ3 0.18 -0.07 0.02 -0.04 7.13 7.22 3a1nB1 TRP 286 HH2 -0.14 -0.09 -0.10 -0.04 7.19 6.82 3a1nB1 GLY 287 H -0.11 0.32 -0.19 -0.55 8.43 7.90 3a1nB1 GLY 287 HA2 -0.08 0.20 0.42 -0.51 4.01 4.04 3a1nB1 GLY 287 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 3a1nB1 PHE 288 H -0.65 0.28 -0.37 -0.55 8.34 7.05 3a1nB1 PHE 288 HA -0.09 0.03 0.28 -0.75 4.62 4.08 3a1nB1 PHE 288 HB2 -1.72 0.05 -0.09 -0.04 3.15 1.35 3a1nB1 PHE 288 HB3 -0.84 -0.14 -0.44 -0.04 3.06 1.60 3a1nB1 PHE 288 HD2 -0.04 0.01 -0.09 -0.04 7.28 7.13 3a1nB1 PHE 288 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 3a1nB1 PHE 288 HZ 0.01 0.06 -0.13 -0.04 7.32 7.22 3a1nB1 SER 289 H -0.46 0.20 0.19 -0.55 8.46 7.84 3a1nB1 SER 289 HA -0.69 0.04 0.48 -0.75 4.49 3.56 3a1nB1 SER 289 HB2 -0.18 -0.06 0.08 -0.04 3.95 3.76 3a1nB1 SER 289 HB3 -0.19 0.25 -0.15 -0.04 3.93 3.81 3a1nB1 ILE 290 H -0.26 0.22 0.16 -0.55 8.25 7.82 3a1nB1 ILE 290 HA -0.06 0.13 0.95 -0.75 4.18 4.44 3a1nB1 ILE 290 HB -0.05 0.05 0.10 -0.04 1.89 1.96 3a1nB1 ILE 290 HG12 -0.32 0.00 -0.10 -0.04 1.49 1.03 3a1nB1 ILE 290 HG13 -0.00 0.04 0.12 -0.04 1.21 1.32 3a1nB1 ILE 290 HG23 0.10 -0.04 -0.11 -0.04 0.93 0.84 3a1nB1 ILE 290 HD13 0.12 0.02 -0.15 -0.04 0.88 0.83 3a1nB1 GLU 291 H 0.17 0.07 0.16 -0.55 8.60 8.45 3a1nB1 GLU 291 HA -0.00 0.27 0.91 -0.75 4.29 4.72 3a1nB1 GLU 291 HB2 -0.05 0.03 0.13 -0.04 2.09 2.15 3a1nB1 GLU 291 HB3 0.03 0.09 -0.09 -0.04 1.99 1.97 3a1nB1 GLU 291 HG2 0.24 -0.06 -0.01 -0.04 2.34 2.47 3a1nB1 GLU 291 HG3 0.30 -0.03 -0.16 -0.04 2.34 2.40 3a1nB1 TYR 292 H 0.28 0.02 0.02 -0.55 8.29 8.07 3a1nB1 TYR 292 HA 0.11 0.23 0.95 -0.75 4.56 5.10 3a1nB1 TYR 292 HB2 0.25 -0.13 0.19 -0.04 3.06 3.32 3a1nB1 TYR 292 HB3 0.25 0.05 0.01 -0.04 2.98 3.25 3a1nB1 TYR 292 HD2 0.17 -0.08 -0.17 -0.04 7.15 7.02 3a1nB1 TYR 292 HE2 0.15 0.05 -0.07 -0.04 6.85 6.95 3a1nB1 ASP 293 H 0.10 0.18 -0.01 -0.55 8.40 8.13 3a1nB1 ASP 293 HA 0.35 0.20 0.49 -0.75 4.63 4.91 3a1nB1 ASP 293 HB2 0.12 -0.07 0.17 -0.04 2.71 2.89 3a1nB1 ASP 293 HB3 0.11 0.14 0.07 -0.04 2.70 2.97 3a1nB1 LEU 294 H 0.02 0.21 0.11 -0.55 8.37 8.17 3a1nB1 LEU 294 HA -0.48 0.09 0.33 -0.75 4.35 3.54 3a1nB1 LEU 294 HB2 -0.54 0.05 0.09 -0.04 1.64 1.20 3a1nB1 LEU 294 HB3 -0.16 -0.02 0.13 -0.04 1.64 1.56 3a1nB1 LEU 294 HG -0.23 0.03 -0.21 -0.04 1.64 1.19 3a1nB1 LEU 294 HD13 -0.50 -0.01 -0.07 -0.04 0.93 0.31 3a1nB1 LEU 294 HD23 -0.16 0.02 -0.07 -0.04 0.89 0.64 3a1nB1 ASP 295 H -0.05 0.14 -0.04 -0.55 8.40 7.91 3a1nB1 ASP 295 HA -0.06 0.11 0.33 -0.75 4.63 4.25 3a1nB1 ASP 295 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.65 3a1nB1 ASP 295 HB3 -0.03 0.09 -0.05 -0.04 2.70 2.67 3a1nB1 ARG 296 H 0.01 0.02 -0.46 -0.55 8.46 7.48 3a1nB1 ARG 296 HA 0.00 0.09 0.38 -0.75 4.34 4.06 3a1nB1 ARG 296 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 3a1nB1 ARG 296 HB3 0.10 0.03 0.02 -0.04 1.80 1.91 3a1nB1 ARG 296 HG2 0.21 -0.02 -0.10 -0.04 1.67 1.72 3a1nB1 ARG 296 HG3 -0.00 0.03 0.07 -0.04 1.67 1.72 3a1nB1 ARG 296 HD2 -0.16 0.00 0.07 -0.04 3.22 3.10 3a1nB1 ARG 296 HD3 -0.31 -0.03 0.23 -0.04 3.22 3.06 3a1nB1 THR 297 H -0.01 0.48 -0.18 -0.55 8.28 8.01 3a1nB1 THR 297 HA -0.47 0.04 0.50 -0.75 4.39 3.71 3a1nB1 THR 297 HB -0.86 -0.08 0.02 -0.04 4.32 3.36 3a1nB1 THR 297 HG23 0.26 0.12 -0.09 -0.04 1.22 1.47 3a1nB1 ILE 298 H -0.10 0.62 -0.10 -0.55 8.25 8.12 3a1nB1 ILE 298 HA 0.06 0.02 0.39 -0.75 4.18 3.89 3a1nB1 ILE 298 HB -0.04 0.09 0.12 -0.04 1.89 2.02 3a1nB1 ILE 298 HG12 0.07 -0.01 -0.04 -0.04 1.49 1.47 3a1nB1 ILE 298 HG13 -0.09 0.02 -0.05 -0.04 1.21 1.04 3a1nB1 ILE 298 HG23 0.05 0.02 -0.21 -0.04 0.93 0.74 3a1nB1 ILE 298 HD13 -0.14 -0.02 -0.15 -0.04 0.88 0.53 3a1nB1 ASP 299 H -0.05 0.53 -0.02 -0.55 8.40 8.31 3a1nB1 ASP 299 HA -0.05 0.06 0.40 -0.75 4.63 4.29 3a1nB1 ASP 299 HB2 -0.03 0.03 0.12 -0.04 2.71 2.78 3a1nB1 ASP 299 HB3 -0.05 0.00 -0.01 -0.04 2.70 2.61 3a1nB1 ASP 300 H -0.06 0.42 -0.26 -0.55 8.40 7.95 3a1nB1 ASP 300 HA -0.05 0.03 0.39 -0.75 4.63 4.24 3a1nB1 ASP 300 HB2 0.14 0.26 0.20 -0.04 2.71 3.27 3a1nB1 ASP 300 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 3a1nB1 MET 301 H -0.27 0.62 -0.23 -0.55 8.47 8.05 3a1nB1 MET 301 HA -0.16 -0.05 0.40 -0.75 4.52 3.96 3a1nB1 MET 301 HB2 -0.86 0.19 0.21 -0.04 2.15 1.65 3a1nB1 MET 301 HB3 -1.30 -0.03 -0.05 -0.04 2.03 0.60 3a1nB1 MET 301 HG2 -0.46 0.01 -0.00 -0.04 2.63 2.13 3a1nB1 MET 301 HG3 -0.87 -0.03 -0.04 -0.04 2.56 1.57 3a1nB1 MET 301 HE3 -0.15 0.01 -0.01 -0.04 2.10 1.92 3a1nB1 ILE 302 H -0.15 0.62 -0.03 -0.55 8.25 8.14 3a1nB1 ILE 302 HA -0.04 0.01 0.38 -0.75 4.18 3.77 3a1nB1 ILE 302 HB -0.06 0.08 0.16 -0.04 1.89 2.03 3a1nB1 ILE 302 HG12 0.10 -0.04 0.03 -0.04 1.49 1.54 3a1nB1 ILE 302 HG13 0.12 0.19 0.11 -0.04 1.21 1.59 3a1nB1 ILE 302 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.73 3a1nB1 ILE 302 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.76 3a1nB1 ASP 303 H -0.15 0.61 -0.17 -0.55 8.40 8.14 3a1nB1 ASP 303 HA -0.16 0.01 0.39 -0.75 4.63 4.11 3a1nB1 ASP 303 HB2 -0.18 0.04 0.12 -0.04 2.71 2.65 3a1nB1 ASP 303 HB3 -0.35 0.11 0.20 -0.04 2.70 2.62 3a1nB1 HIS 304 H -0.33 0.59 -0.05 -0.55 8.41 8.08 3a1nB1 HIS 304 HA -0.27 0.03 0.44 -0.75 4.63 4.08 3a1nB1 HIS 304 HB2 -0.78 0.04 0.13 -0.04 3.26 2.61 3a1nB1 HIS 304 HB3 -1.02 -0.05 -0.03 -0.04 3.20 2.05 3a1nB1 HIS 304 HD2 -0.28 0.02 -0.00 -0.04 6.97 6.66 3a1nB1 HIS 304 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 3a1nB1 ILE 305 H -0.17 0.82 -0.08 -0.55 8.25 8.27 3a1nB1 ILE 305 HA -0.19 0.05 0.43 -0.75 4.18 3.73 3a1nB1 ILE 305 HB -0.15 0.07 0.03 -0.04 1.89 1.80 3a1nB1 ILE 305 HG12 -0.15 0.10 0.04 -0.04 1.49 1.43 3a1nB1 ILE 305 HG13 -0.12 -0.12 -0.09 -0.04 1.21 0.84 3a1nB1 ILE 305 HG23 -0.42 -0.02 -0.23 -0.04 0.93 0.21 3a1nB1 ILE 305 HD13 -0.23 -0.01 -0.02 -0.04 0.88 0.58 3a1nB1 SER 306 H -0.13 0.62 -0.12 -0.55 8.46 8.28 3a1nB1 SER 306 HA -0.10 0.05 0.53 -0.75 4.49 4.22 3a1nB1 SER 306 HB2 -0.07 -0.05 0.05 -0.04 3.95 3.83 3a1nB1 SER 306 HB3 -0.09 -0.02 0.13 -0.04 3.93 3.92 3a1nB1 GLU 307 H -0.11 0.48 -0.05 -0.55 8.60 8.38 3a1nB1 GLU 307 HA -0.06 0.02 0.39 -0.75 4.29 3.89 3a1nB1 GLU 307 HB2 -0.08 -0.06 0.12 -0.04 2.09 2.03 3a1nB1 GLU 307 HB3 -0.11 0.21 0.19 -0.04 1.99 2.24 3a1nB1 GLU 307 HG2 -0.02 0.07 -0.28 -0.04 2.34 2.06 3a1nB1 GLU 307 HG3 -0.03 -0.04 -0.05 -0.04 2.34 2.18 3a1nB1 LYS 308 H -0.08 0.27 -0.61 -0.55 8.42 7.44 3a1nB1 LYS 308 HA -0.02 0.16 0.89 -0.75 4.32 4.60 3a1nB1 LYS 308 HB2 -0.00 -0.07 0.16 -0.04 1.87 1.92 3a1nB1 LYS 308 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 3a1nB1 LYS 308 HG2 -0.06 0.23 0.08 -0.04 1.46 1.67 3a1nB1 LYS 308 HG3 -0.10 0.09 -0.22 -0.04 1.46 1.19 3a1nB1 LYS 308 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 3a1nB1 LYS 308 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 3a1nB1 LYS 308 HE2 0.06 -0.04 -0.00 -0.04 2.99 2.97 3a1nB1 LYS 308 HE3 0.15 -0.07 -0.11 -0.04 2.99 2.92 3a1nB1 LEU 309 H -0.07 0.43 -0.43 -0.55 8.37 7.76 3a1nB1 LEU 309 HA -0.04 0.14 0.72 -0.75 4.35 4.42 3a1nB1 LEU 309 HB2 -0.14 0.28 0.01 -0.04 1.64 1.74 3a1nB1 LEU 309 HB3 -0.08 0.03 0.11 -0.04 1.64 1.66 3a1nB1 LEU 309 HG -0.06 -0.03 0.04 -0.04 1.64 1.55 3a1nB1 LEU 309 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 3a1nB1 LEU 309 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83