============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 3 1.000 -25.909 -20.690 -10.997 -99.200 -91.000 PHE 9 1.000 -12.687 -9.840 -14.885 -99.200 -91.000 TYR 27 0.840 -25.759 -0.142 -3.607 -99.200 -91.000 PHE 39 1.000 -5.001 -4.125 2.280 -99.200 -91.000 TYR 50 0.840 -9.020 -10.505 -10.530 -99.200 -91.000 TRP 54 1.040 -21.562 -8.165 -10.572 -99.200 -91.000 TRP6 54 1.020 -20.712 -10.370 -10.552 -99.200 -91.000 TRP 57 1.040 -27.193 -7.368 -11.221 -99.200 -91.000 TRP6 57 1.020 -28.238 -7.053 -9.123 -99.200 -91.000 HIS 59 0.900 -20.435 0.343 -15.507 -99.200 -91.000 HIS 61 0.900 -27.171 -2.191 -8.422 -99.200 -91.000 TRP 64 1.040 -13.569 -3.479 -5.315 -99.200 -91.000 TRP6 64 1.020 -11.723 -3.370 -6.788 -99.200 -91.000 TYR 84 0.840 -8.377 -7.735 -15.704 -99.200 -91.000 TRP 94 1.040 3.629 -6.472 -25.288 -99.200 -91.000 TRP6 94 1.020 5.572 -7.708 -25.820 -99.200 -91.000 TYR 105 0.840 -0.547 8.142 -23.948 -99.200 -91.000 TYR 106 0.840 -0.302 1.999 -17.310 -99.200 -91.000 HIS 117 0.900 -13.553 2.742 -16.681 -99.200 -91.000 TYR 120 0.840 -18.756 4.407 -17.499 -99.200 -91.000 HIS 129 0.900 -42.960 9.112 -10.989 -99.200 -91.000 TYR 138 0.840 -37.594 6.100 -0.256 -99.200 -91.000 TYR 141 0.840 -37.285 8.131 -8.057 -99.200 -91.000 TYR 142 0.840 -35.415 4.110 -17.910 -99.200 -91.000 TRP 145 1.040 -27.075 4.551 -14.994 -99.200 -91.000 TRP6 145 1.020 -27.046 4.934 -12.662 -99.200 -91.000 TYR 150 0.840 -30.958 9.824 -22.585 -99.200 -91.000 TRP 155 1.040 -37.503 1.181 -15.181 -99.200 -91.000 TRP6 155 1.020 -38.906 2.945 -14.461 -99.200 -91.000 PHE 165 1.000 -26.839 9.427 -7.235 -99.200 -91.000 TYR 172 0.840 -39.206 12.335 -12.557 -99.200 -91.000 PHE 173 1.000 -41.244 13.228 -8.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2wA1 GLU 11 HA 0.00 -0.07 0.19 -0.75 4.29 3.65 2b2wA1 GLU 12 H -0.06 0.06 0.06 -0.55 8.60 8.11 2b2wA1 GLU 12 HA -0.19 -0.04 0.35 -0.75 4.29 3.65 2b2wA1 PHE 13 H 0.07 0.40 -0.27 -0.55 8.34 7.99 2b2wA1 PHE 13 HA -0.01 0.03 0.10 -0.75 4.62 3.99 2b2wA1 PHE 13 HB2 0.02 -0.07 0.05 -0.04 3.15 3.10 2b2wA1 PHE 13 HB3 0.02 0.11 0.14 -0.04 3.06 3.29 2b2wA1 PHE 13 HD2 0.00 -0.07 0.01 -0.04 7.28 7.19 2b2wA1 PHE 13 HE2 0.00 -0.08 0.01 -0.04 7.38 7.26 2b2wA1 PHE 13 HZ 0.00 -0.09 0.04 -0.04 7.32 7.23 2b2wA1 GLU 14 H 0.14 0.16 0.10 -0.55 8.60 8.46 2b2wA1 GLU 14 HA 0.13 0.14 0.57 -0.75 4.29 4.37 2b2wA1 GLU 14 HB2 -0.22 -0.00 0.06 -0.04 2.09 1.88 2b2wA1 GLU 14 HB3 -0.31 -0.02 0.04 -0.04 1.99 1.66 2b2wA1 GLU 14 HG2 -0.17 0.00 0.01 -0.04 2.34 2.14 2b2wA1 GLU 14 HG3 -0.71 -0.01 -0.01 -0.04 2.34 1.57 2b2wA1 THR 15 H 0.30 0.20 0.21 -0.55 8.28 8.44 2b2wA1 THR 15 HA 0.18 0.17 1.03 -0.75 4.39 5.02 2b2wA1 THR 15 HB 0.15 -0.07 0.08 -0.04 4.32 4.44 2b2wA1 THR 15 HG23 0.07 0.02 -0.25 -0.04 1.22 1.02 2b2wA1 ILE 16 H 0.07 0.69 0.23 -0.55 8.25 8.68 2b2wA1 ILE 16 HA -0.42 0.01 0.45 -0.75 4.18 3.47 2b2wA1 ILE 16 HB -0.10 0.02 0.12 -0.04 1.89 1.89 2b2wA1 ILE 16 HG12 -0.52 -0.02 -0.12 -0.04 1.49 0.79 2b2wA1 ILE 16 HG13 -0.03 0.10 -0.09 -0.04 1.21 1.15 2b2wA1 ILE 16 HG23 -0.55 -0.01 -0.29 -0.04 0.93 0.04 2b2wA1 ILE 16 HD13 -0.10 -0.02 -0.27 -0.04 0.88 0.45 2b2wA1 GLU 17 H -0.30 0.47 0.40 -0.55 8.60 8.62 2b2wA1 GLU 17 HA -0.05 0.14 0.84 -0.75 4.29 4.46 2b2wA1 GLU 17 HB2 -0.02 -0.08 -0.15 -0.04 2.09 1.80 2b2wA1 GLU 17 HB3 -0.14 0.16 -0.14 -0.04 1.99 1.83 2b2wA1 GLU 17 HG2 -0.07 -0.00 -0.24 -0.04 2.34 1.98 2b2wA1 GLU 17 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.25 2b2wA1 ARG 18 H -0.37 0.41 0.30 -0.55 8.46 8.24 2b2wA1 ARG 18 HA -0.10 0.11 0.54 -0.75 4.34 4.13 2b2wA1 ARG 18 HB2 -0.10 0.02 -0.38 -0.04 1.90 1.40 2b2wA1 ARG 18 HB3 -0.14 -0.03 -0.14 -0.04 1.80 1.45 2b2wA1 ARG 18 HG2 0.02 -0.13 0.14 -0.04 1.67 1.66 2b2wA1 ARG 18 HG3 -0.00 0.05 0.05 -0.04 1.67 1.72 2b2wA1 ARG 18 HD2 -0.04 0.10 -0.18 -0.04 3.22 3.07 2b2wA1 ARG 18 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 2b2wA1 PHE 19 H 0.07 0.21 0.11 -0.55 8.34 8.18 2b2wA1 PHE 19 HA -0.38 0.15 0.76 -0.75 4.62 4.40 2b2wA1 PHE 19 HB2 -0.29 0.00 0.16 -0.04 3.15 2.99 2b2wA1 PHE 19 HB3 -0.89 0.05 -0.00 -0.04 3.06 2.17 2b2wA1 PHE 19 HD2 -0.41 0.03 -0.07 -0.04 7.28 6.79 2b2wA1 PHE 19 HE2 -0.45 -0.05 -0.27 -0.04 7.38 6.57 2b2wA1 PHE 19 HZ -0.34 -0.05 -0.17 -0.04 7.32 6.71 2b2wA1 MET 20 H -0.31 0.59 0.32 -0.55 8.47 8.53 2b2wA1 MET 20 HA -0.11 0.16 0.71 -0.75 4.52 4.52 2b2wA1 MET 20 HB2 -0.28 -0.01 -0.03 -0.04 2.15 1.79 2b2wA1 MET 20 HB3 -0.18 0.02 0.01 -0.04 2.03 1.83 2b2wA1 MET 20 HG2 -0.28 0.01 -0.10 -0.04 2.63 2.21 2b2wA1 MET 20 HG3 -0.12 0.01 -0.11 -0.04 2.56 2.30 2b2wA1 MET 20 HE3 -0.54 0.01 -0.00 -0.04 2.10 1.53 2b2wA1 ASP 21 H -0.15 0.21 0.23 -0.55 8.40 8.13 2b2wA1 ASP 21 HA 0.15 0.17 0.52 -0.75 4.63 4.72 2b2wA1 ASP 21 HB2 0.00 0.10 -0.38 -0.04 2.71 2.39 2b2wA1 ASP 21 HB3 -0.04 -0.09 -0.11 -0.04 2.70 2.41 2b2wA1 CYS 22 H 0.29 0.36 0.22 -0.55 8.50 8.83 2b2wA1 CYS 22 HA 0.32 0.19 0.93 -0.75 4.58 5.27 2b2wA1 CYS 22 HB2 0.44 0.01 -0.16 -0.04 2.97 3.22 2b2wA1 CYS 22 HB3 0.25 -0.00 0.02 -0.04 2.97 3.20 2b2wA1 ARG 23 H 0.04 0.65 0.39 -0.55 8.46 8.98 2b2wA1 ARG 23 HA -0.01 0.13 0.57 -0.75 4.34 4.28 2b2wA1 ARG 23 HB2 -0.22 0.03 0.07 -0.04 1.90 1.75 2b2wA1 ARG 23 HB3 -0.23 0.02 -0.37 -0.04 1.80 1.19 2b2wA1 ARG 23 HG2 -0.62 -0.08 -0.22 -0.04 1.67 0.72 2b2wA1 ARG 23 HG3 -0.45 -0.02 -0.70 -0.04 1.67 0.46 2b2wA1 ARG 23 HD2 -0.79 0.06 -0.16 -0.04 3.22 2.29 2b2wA1 ARG 23 HD3 -2.41 -0.01 -0.19 -0.04 3.22 0.57 2b2wA1 ILE 24 H -0.07 0.28 0.14 -0.55 8.25 8.04 2b2wA1 ILE 24 HA -0.12 0.34 0.88 -0.75 4.18 4.53 2b2wA1 ILE 24 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 2b2wA1 ILE 24 HG12 -0.04 -0.01 -0.20 -0.04 1.49 1.20 2b2wA1 ILE 24 HG13 -0.03 -0.06 -0.30 -0.04 1.21 0.78 2b2wA1 ILE 24 HG23 0.08 -0.00 -0.21 -0.04 0.93 0.76 2b2wA1 ILE 24 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2b2wA1 GLY 25 H -0.31 0.43 0.17 -0.55 8.43 8.17 2b2wA1 GLY 25 HA2 -1.07 0.21 0.86 -0.51 4.01 3.50 2b2wA1 GLY 25 HA3 -0.64 0.05 0.30 -0.51 4.01 3.21 2b2wA1 ARG 26 H -1.12 0.14 0.10 -0.55 8.46 7.04 2b2wA1 ARG 26 HA -0.46 0.07 0.27 -0.75 4.34 3.47 2b2wA1 ARG 26 HB2 -0.28 0.01 0.10 -0.04 1.90 1.69 2b2wA1 ARG 26 HB3 -0.25 0.01 0.00 -0.04 1.80 1.52 2b2wA1 ARG 26 HG2 -0.07 0.11 -0.01 -0.04 1.67 1.65 2b2wA1 ARG 26 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 2b2wA1 ARG 26 HD2 -0.05 0.10 -0.01 -0.04 3.22 3.22 2b2wA1 ARG 26 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2b2wA1 LYS 27 H -0.08 0.21 0.13 -0.55 8.42 8.12 2b2wA1 LYS 27 HA -0.09 -0.01 0.47 -0.75 4.32 3.94 2b2wA1 LYS 27 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 2b2wA1 LYS 27 HB3 -0.02 0.04 0.07 -0.04 1.79 1.83 2b2wA1 LYS 27 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.33 2b2wA1 LYS 27 HG3 -0.03 -0.09 0.03 -0.04 1.46 1.34 2b2wA1 LYS 27 HD2 -0.00 0.03 0.00 -0.04 1.69 1.69 2b2wA1 LYS 27 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2b2wA1 LYS 27 HE2 -0.01 -0.08 -0.11 -0.04 2.99 2.75 2b2wA1 LYS 27 HE3 -0.00 0.11 0.02 -0.04 2.99 3.08 2b2wA1 GLY 28 H -0.04 0.08 0.06 -0.55 8.43 7.98 2b2wA1 GLY 28 HA2 -0.02 -0.05 0.29 -0.51 4.01 3.72 2b2wA1 GLY 28 HA3 -0.03 0.19 0.52 -0.51 4.01 4.18 2b2wA1 ALA 29 H -0.11 0.34 -0.67 -0.55 8.40 7.41 2b2wA1 ALA 29 HA -0.05 0.15 0.47 -0.75 4.34 4.15 2b2wA1 ALA 29 HB3 -0.17 0.03 -0.15 -0.04 1.41 1.08 2b2wA1 THR 30 H 0.00 0.62 -0.13 -0.55 8.28 8.22 2b2wA1 THR 30 HA 0.12 0.13 0.60 -0.75 4.39 4.49 2b2wA1 THR 30 HB 0.11 0.10 0.09 -0.04 4.32 4.58 2b2wA1 THR 30 HG23 0.06 -0.06 -0.54 -0.04 1.22 0.64 2b2wA1 GLY 31 H 0.11 0.59 0.25 -0.55 8.43 8.83 2b2wA1 GLY 31 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2b2wA1 GLY 31 HA3 0.01 0.13 0.66 -0.51 4.01 4.30 2b2wA1 ALA 32 H -0.05 0.18 0.17 -0.55 8.40 8.16 2b2wA1 ALA 32 HA -0.09 0.09 0.37 -0.75 4.34 3.96 2b2wA1 ALA 32 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2b2wA1 THR 33 H -0.02 0.15 -0.23 -0.55 8.28 7.63 2b2wA1 THR 33 HA -0.04 0.06 0.35 -0.75 4.39 4.00 2b2wA1 THR 33 HB -0.01 0.09 0.09 -0.04 4.32 4.45 2b2wA1 THR 33 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 2b2wA1 THR 34 H -0.00 0.52 -0.64 -0.55 8.28 7.61 2b2wA1 THR 34 HA 0.04 0.25 0.95 -0.75 4.39 4.87 2b2wA1 THR 34 HB 0.36 -0.03 0.06 -0.04 4.32 4.67 2b2wA1 THR 34 HG23 0.08 0.03 -0.45 -0.04 1.22 0.84 2b2wA1 THR 35 H -0.14 0.35 -0.06 -0.55 8.28 7.89 2b2wA1 THR 35 HA -0.11 0.38 0.48 -0.75 4.39 4.39 2b2wA1 THR 35 HB -0.58 0.12 0.19 -0.04 4.32 4.01 2b2wA1 THR 35 HG23 -0.18 0.09 0.05 -0.04 1.22 1.14 2b2wA1 ILE 36 H -0.04 0.32 0.22 -0.55 8.25 8.20 2b2wA1 ILE 36 HA 0.03 0.09 0.36 -0.75 4.18 3.90 2b2wA1 ILE 36 HB 0.06 0.06 0.15 -0.04 1.89 2.12 2b2wA1 ILE 36 HG12 0.11 0.02 -0.09 -0.04 1.49 1.49 2b2wA1 ILE 36 HG13 0.07 -0.06 0.07 -0.04 1.21 1.24 2b2wA1 ILE 36 HG23 0.17 0.06 0.10 -0.04 0.93 1.22 2b2wA1 ILE 36 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 2b2wA1 TYR 37 H -0.11 0.15 -0.20 -0.55 8.29 7.57 2b2wA1 TYR 37 HA 0.03 0.16 0.53 -0.75 4.56 4.52 2b2wA1 TYR 37 HB2 0.05 0.03 0.00 -0.04 3.06 3.10 2b2wA1 TYR 37 HB3 0.06 0.04 0.02 -0.04 2.98 3.06 2b2wA1 TYR 37 HD2 0.04 0.03 -0.08 -0.04 7.15 7.11 2b2wA1 TYR 37 HE2 0.01 0.05 -0.10 -0.04 6.85 6.76 2b2wA1 ALA 38 H -0.43 0.14 -0.30 -0.55 8.40 7.27 2b2wA1 ALA 38 HA 0.02 0.04 0.43 -0.75 4.34 4.06 2b2wA1 ALA 38 HB3 -0.13 0.04 0.02 -0.04 1.41 1.29 2b2wA1 VAL 39 H -0.05 0.60 -0.25 -0.55 8.24 7.99 2b2wA1 VAL 39 HA 0.00 0.21 0.02 -0.75 4.13 3.61 2b2wA1 VAL 39 HB 0.02 0.10 0.02 -0.04 2.12 2.21 2b2wA1 VAL 39 HG13 0.02 -0.04 -0.24 -0.04 0.97 0.67 2b2wA1 VAL 39 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 2b2wA1 GLU 40 H 0.04 0.45 -0.26 -0.55 8.60 8.27 2b2wA1 GLU 40 HA 0.02 0.01 0.43 -0.75 4.29 4.00 2b2wA1 GLU 40 HB2 0.07 -0.00 0.15 -0.04 2.09 2.26 2b2wA1 GLU 40 HB3 0.03 -0.01 0.01 -0.04 1.99 1.97 2b2wA1 GLU 40 HG2 0.02 -0.05 0.03 -0.04 2.34 2.31 2b2wA1 GLU 40 HG3 0.04 0.06 0.07 -0.04 2.34 2.46 2b2wA1 ALA 41 H 0.05 0.38 -0.35 -0.55 8.40 7.93 2b2wA1 ALA 41 HA 0.03 0.11 0.67 -0.75 4.34 4.40 2b2wA1 ALA 41 HB3 0.07 -0.03 0.09 -0.04 1.41 1.50 2b2wA1 ASP 42 H 0.02 0.66 0.04 -0.55 8.40 8.57 2b2wA1 ASP 42 HA 0.02 0.17 0.98 -0.75 4.63 5.05 2b2wA1 ASP 42 HB2 0.01 0.08 0.03 -0.04 2.71 2.79 2b2wA1 ASP 42 HB3 0.01 -0.07 0.16 -0.04 2.70 2.76 2b2wA1 GLY 43 H 0.01 0.39 -0.06 -0.55 8.43 8.23 2b2wA1 GLY 43 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 2b2wA1 GLY 43 HA3 0.01 0.12 0.63 -0.51 4.01 4.26 2b2wA1 ASP 44 H 0.00 0.09 0.14 -0.55 8.40 8.08 2b2wA1 ASP 44 HA -0.00 0.24 0.58 -0.75 4.63 4.70 2b2wA1 ASP 44 HB2 0.01 0.08 0.08 -0.04 2.71 2.83 2b2wA1 ASP 44 HB3 -0.00 -0.06 0.16 -0.04 2.70 2.76 2b2wA1 PRO 45 HA -0.02 0.13 0.34 -0.51 4.44 4.38 2b2wA1 PRO 45 HB2 -0.04 -0.01 0.00 -0.04 2.28 2.19 2b2wA1 PRO 45 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 2b2wA1 PRO 45 HG2 -0.04 -0.05 -0.16 -0.04 2.03 1.74 2b2wA1 PRO 45 HG3 -0.01 0.01 -0.21 -0.04 2.03 1.78 2b2wA1 PRO 45 HD2 -0.01 0.02 0.21 -0.04 3.68 3.87 2b2wA1 PRO 45 HD3 -0.01 0.38 0.20 -0.04 3.65 4.18 2b2wA1 ASN 46 H -0.05 -0.02 -0.92 -0.55 8.53 6.99 2b2wA1 ASN 46 HA -0.12 0.16 0.75 -0.75 4.76 4.80 2b2wA1 ASN 46 HB2 -0.23 0.04 -0.08 -0.04 2.88 2.56 2b2wA1 ASN 46 HB3 -0.15 0.01 -0.06 -0.04 2.79 2.55 2b2wA1 ASN 46 HD21 -0.16 0.03 0.06 -0.04 7.03 6.91 2b2wA1 ASN 46 HD22 -0.17 0.03 -0.03 -0.04 7.74 7.53 2b2wA1 ALA 47 H -0.01 0.68 -0.12 -0.55 8.40 8.40 2b2wA1 ALA 47 HA 0.01 -0.07 0.40 -0.75 4.34 3.92 2b2wA1 ALA 47 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2b2wA1 GLY 48 H 0.02 0.09 0.16 -0.55 8.43 8.15 2b2wA1 GLY 48 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 2b2wA1 GLY 48 HA3 0.01 0.06 0.33 -0.51 4.01 3.91 2b2wA1 PHE 49 H 0.13 0.26 -0.31 -0.55 8.34 7.87 2b2wA1 PHE 49 HA -0.04 0.16 0.52 -0.75 4.62 4.50 2b2wA1 PHE 49 HB2 -0.07 0.09 0.00 -0.04 3.15 3.13 2b2wA1 PHE 49 HB3 -0.09 -0.01 0.19 -0.04 3.06 3.12 2b2wA1 PHE 49 HD2 -0.07 0.08 -0.03 -0.04 7.28 7.21 2b2wA1 PHE 49 HE2 -0.06 0.11 -0.28 -0.04 7.38 7.10 2b2wA1 PHE 49 HZ -0.06 -0.15 -0.26 -0.04 7.32 6.81 2b2wA1 GLU 50 H -0.23 0.45 0.10 -0.55 8.60 8.37 2b2wA1 GLU 50 HA -0.19 0.09 0.58 -0.75 4.29 4.01 2b2wA1 GLU 50 HB2 -0.19 0.05 0.20 -0.04 2.09 2.11 2b2wA1 GLU 50 HB3 -0.15 -0.05 0.08 -0.04 1.99 1.83 2b2wA1 GLU 50 HG2 -0.09 0.16 -0.02 -0.04 2.34 2.35 2b2wA1 GLU 50 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 2b2wA1 LYS 51 H -0.38 0.31 0.06 -0.55 8.42 7.86 2b2wA1 LYS 51 HA -1.26 -0.00 0.13 -0.75 4.32 2.44 2b2wA1 ASN 52 H -0.24 -0.14 -1.16 -0.55 8.53 6.45 2b2wA1 ASN 52 HA -0.12 0.09 0.26 -0.75 4.76 4.24 2b2wA1 ASN 52 HB2 -0.11 -0.06 -0.01 -0.04 2.88 2.65 2b2wA1 ASN 52 HB3 -0.09 0.05 -0.04 -0.04 2.79 2.67 2b2wA1 ASN 52 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.94 2b2wA1 ASN 52 HD22 -0.07 -0.01 -0.01 -0.04 7.74 7.61 2b2wA1 LYS 53 H -0.21 0.51 -0.38 -0.55 8.42 7.78 2b2wA1 LYS 53 HA -0.07 0.05 0.41 -0.75 4.32 3.95 2b2wA1 LYS 53 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 2b2wA1 LYS 53 HB3 -0.07 -0.05 0.08 -0.04 1.79 1.71 2b2wA1 LYS 53 HG2 -0.04 -0.03 -0.00 -0.04 1.46 1.35 2b2wA1 LYS 53 HG3 -0.04 0.06 -0.35 -0.04 1.46 1.09 2b2wA1 LYS 53 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 2b2wA1 LYS 53 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.60 2b2wA1 LYS 53 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2b2wA1 LYS 53 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 2b2wA1 GLU 54 H -0.05 0.09 0.05 -0.55 8.60 8.14 2b2wA1 GLU 54 HA -0.00 0.16 0.64 -0.75 4.29 4.33 2b2wA1 GLU 54 HB2 -0.02 -0.14 -0.11 -0.04 2.09 1.79 2b2wA1 GLU 54 HB3 0.29 0.02 -0.23 -0.04 1.99 2.03 2b2wA1 GLU 54 HG2 -0.28 0.07 -0.88 -0.04 2.34 1.20 2b2wA1 GLU 54 HG3 -1.00 -0.14 -0.44 -0.04 2.34 0.73 2b2wA1 PRO 55 HA 0.05 0.09 0.30 -0.51 4.44 4.37 2b2wA1 PRO 55 HB2 0.05 0.05 0.03 -0.04 2.28 2.36 2b2wA1 PRO 55 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 2b2wA1 PRO 55 HG2 0.04 0.09 -0.10 -0.04 2.03 2.02 2b2wA1 PRO 55 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 2b2wA1 PRO 55 HD2 0.04 0.14 0.49 -0.04 3.68 4.30 2b2wA1 PRO 55 HD3 0.02 0.06 -0.43 -0.04 3.65 3.26 2b2wA1 GLY 56 H 0.27 0.07 0.00 -0.55 8.43 8.23 2b2wA1 GLY 56 HA2 0.02 0.15 0.57 -0.51 4.01 4.23 2b2wA1 GLY 56 HA3 0.08 0.02 0.15 -0.51 4.01 3.75 2b2wA1 GLU 57 H -0.14 0.55 0.24 -0.55 8.60 8.71 2b2wA1 GLU 57 HA -0.02 0.14 0.75 -0.75 4.29 4.41 2b2wA1 GLU 57 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2b2wA1 GLU 57 HB3 -0.03 0.08 -0.08 -0.04 1.99 1.92 2b2wA1 GLU 57 HG2 -0.11 0.14 -0.14 -0.04 2.34 2.18 2b2wA1 GLU 57 HG3 -0.09 0.01 -0.30 -0.04 2.34 1.92 2b2wA1 ILE 58 H -0.03 0.11 0.17 -0.55 8.25 7.95 2b2wA1 ILE 58 HA -0.13 0.20 0.65 -0.75 4.18 4.14 2b2wA1 ILE 58 HB -0.03 -0.10 0.21 -0.04 1.89 1.93 2b2wA1 ILE 58 HG12 -0.02 -0.05 0.10 -0.04 1.49 1.49 2b2wA1 ILE 58 HG13 0.00 0.01 0.05 -0.04 1.21 1.24 2b2wA1 ILE 58 HG23 -0.36 0.01 -0.10 -0.04 0.93 0.44 2b2wA1 ILE 58 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.79 2b2wA1 GLN 59 H -0.20 0.83 0.54 -0.55 8.47 9.10 2b2wA1 GLN 59 HA -0.00 0.19 0.99 -0.75 4.36 4.78 2b2wA1 GLN 59 HB2 -0.15 -0.03 -0.04 -0.04 2.15 1.88 2b2wA1 GLN 59 HB3 0.18 -0.05 -0.03 -0.04 2.02 2.07 2b2wA1 GLN 59 HG2 -0.03 -0.07 -0.32 -0.04 2.40 1.93 2b2wA1 GLN 59 HG3 -0.14 0.12 -0.48 -0.04 2.39 1.85 2b2wA1 GLN 59 HE21 -0.17 0.10 -0.18 -0.04 6.97 6.68 2b2wA1 GLN 59 HE22 -0.08 -0.21 -0.24 -0.04 7.69 7.12 2b2wA1 TYR 60 H 0.34 0.73 0.42 -0.55 8.29 9.24 2b2wA1 TYR 60 HA 0.25 0.23 1.06 -0.75 4.56 5.35 2b2wA1 TYR 60 HB2 0.08 -0.07 0.02 -0.04 3.06 3.04 2b2wA1 TYR 60 HB3 0.14 0.07 0.01 -0.04 2.98 3.16 2b2wA1 TYR 60 HD2 0.07 0.06 -0.06 -0.04 7.15 7.18 2b2wA1 TYR 60 HE2 0.16 -0.06 -0.06 -0.04 6.85 6.86 2b2wA1 LEU 61 H -0.32 0.45 0.11 -0.55 8.37 8.06 2b2wA1 LEU 61 HA -1.03 0.18 0.61 -0.75 4.35 3.36 2b2wA1 LEU 61 HB2 -2.85 0.02 -0.10 -0.04 1.64 -1.33 2b2wA1 LEU 61 HB3 -0.78 -0.14 0.10 -0.04 1.64 0.79 2b2wA1 LEU 61 HG -0.55 -0.05 -0.31 -0.04 1.64 0.69 2b2wA1 LEU 61 HD13 -0.89 0.04 -0.30 -0.04 0.93 -0.27 2b2wA1 LEU 61 HD23 -0.39 0.02 -0.17 -0.04 0.89 0.31 2b2wA1 ILE 62 H -0.55 0.81 0.36 -0.55 8.25 8.32 2b2wA1 ILE 62 HA -0.79 0.25 1.22 -0.75 4.18 4.10 2b2wA1 ILE 62 HB -1.08 0.02 0.09 -0.04 1.89 0.88 2b2wA1 ILE 62 HG12 -1.01 -0.05 -0.15 -0.04 1.49 0.24 2b2wA1 ILE 62 HG13 -1.07 0.02 -0.28 -0.04 1.21 -0.15 2b2wA1 ILE 62 HG23 -2.12 -0.03 -0.38 -0.04 0.93 -1.63 2b2wA1 ILE 62 HD13 -0.28 0.03 -0.13 -0.04 0.88 0.46 2b2wA1 LYS 63 H -0.63 0.74 0.37 -0.55 8.42 8.36 2b2wA1 LYS 63 HA -0.39 0.10 0.69 -0.75 4.32 3.97 2b2wA1 LYS 63 HB2 -0.33 0.02 0.04 -0.04 1.87 1.57 2b2wA1 LYS 63 HB3 -0.33 -0.03 0.20 -0.04 1.79 1.59 2b2wA1 LYS 63 HG2 -0.46 0.01 -0.05 -0.04 1.46 0.91 2b2wA1 LYS 63 HG3 -0.28 -0.04 -0.21 -0.04 1.46 0.88 2b2wA1 LYS 63 HD2 -0.31 0.01 -0.03 -0.04 1.69 1.32 2b2wA1 LYS 63 HD3 -1.06 -0.08 -0.05 -0.04 1.68 0.45 2b2wA1 LYS 63 HE2 -0.42 -0.10 -0.01 -0.04 2.99 2.42 2b2wA1 LYS 63 HE3 -0.66 -0.07 -0.02 -0.04 2.99 2.20 2b2wA1 TRP 64 H -0.02 0.20 0.03 -0.55 7.97 7.63 2b2wA1 TRP 64 HA -0.13 0.09 0.82 -0.75 4.62 4.65 2b2wA1 TRP 64 HB2 -0.15 0.00 -0.03 -0.04 3.23 3.01 2b2wA1 TRP 64 HB3 -0.09 0.05 0.03 -0.04 3.23 3.18 2b2wA1 TRP 64 HD1 -0.30 0.10 -0.10 -0.04 7.22 6.87 2b2wA1 TRP 64 HE1 -0.28 -0.04 0.01 -0.04 10.20 9.85 2b2wA1 TRP 64 HE3 -0.12 0.08 -0.28 -0.04 7.59 7.24 2b2wA1 TRP 64 HZ2 -0.17 -0.03 -0.12 -0.04 7.44 7.07 2b2wA1 TRP 64 HZ3 -0.10 -0.00 -0.28 -0.04 7.13 6.70 2b2wA1 TRP 64 HH2 -0.12 -0.02 -0.13 -0.04 7.19 6.87 2b2wA1 LYS 65 H 0.29 0.57 0.30 -0.55 8.42 9.03 2b2wA1 LYS 65 HA 0.10 0.04 0.50 -0.75 4.32 4.21 2b2wA1 LYS 65 HB2 0.10 0.05 0.01 -0.04 1.87 1.99 2b2wA1 LYS 65 HB3 0.19 -0.07 0.19 -0.04 1.79 2.05 2b2wA1 LYS 65 HG2 0.09 0.03 -0.15 -0.04 1.46 1.39 2b2wA1 LYS 65 HG3 0.06 -0.01 0.03 -0.04 1.46 1.50 2b2wA1 LYS 65 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.67 2b2wA1 LYS 65 HD3 0.09 0.02 -0.03 -0.04 1.68 1.72 2b2wA1 LYS 65 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2b2wA1 LYS 65 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2b2wA1 GLY 66 H 0.09 0.16 0.18 -0.55 8.43 8.31 2b2wA1 GLY 66 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 2b2wA1 GLY 66 HA3 0.01 0.09 0.43 -0.51 4.01 4.02 2b2wA1 TRP 67 H 0.34 0.41 -0.41 -0.55 7.97 7.76 2b2wA1 TRP 67 HA 0.03 0.13 0.85 -0.75 4.62 4.87 2b2wA1 TRP 67 HB2 0.14 -0.05 -0.07 -0.04 3.23 3.21 2b2wA1 TRP 67 HB3 0.08 -0.02 0.02 -0.04 3.23 3.26 2b2wA1 TRP 67 HD1 0.04 0.27 -0.30 -0.04 7.22 7.18 2b2wA1 TRP 67 HE1 -0.14 -0.02 -0.05 -0.04 10.20 9.95 2b2wA1 TRP 67 HE3 -1.04 -0.03 0.04 -0.04 7.59 6.51 2b2wA1 TRP 67 HZ2 -0.17 -0.01 -0.03 -0.04 7.44 7.19 2b2wA1 TRP 67 HZ3 -0.34 -0.05 0.02 -0.04 7.13 6.72 2b2wA1 TRP 67 HH2 -0.14 -0.02 -0.00 -0.04 7.19 6.98 2b2wA1 SER 68 H 0.40 0.09 0.11 -0.55 8.46 8.51 2b2wA1 SER 68 HA -0.10 0.21 0.50 -0.75 4.49 4.34 2b2wA1 SER 68 HB2 -0.80 0.07 0.13 -0.04 3.95 3.31 2b2wA1 SER 68 HB3 0.06 0.12 0.07 -0.04 3.93 4.14 2b2wA1 HIS 69 H -0.27 0.27 0.13 -0.55 8.41 8.00 2b2wA1 HIS 69 HA -0.11 0.05 0.35 -0.75 4.63 4.17 2b2wA1 HIS 69 HB2 -0.30 0.16 -0.10 -0.04 3.26 2.98 2b2wA1 HIS 69 HB3 -0.10 0.04 -0.05 -0.04 3.20 3.05 2b2wA1 HIS 69 HD2 -0.30 0.03 0.06 -0.04 6.97 6.71 2b2wA1 HIS 69 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.58 2b2wA1 ILE 70 H -0.42 0.06 -0.50 -0.55 8.25 6.85 2b2wA1 ILE 70 HA -0.06 0.11 0.44 -0.75 4.18 3.92 2b2wA1 ILE 70 HB -0.39 0.07 0.08 -0.04 1.89 1.61 2b2wA1 ILE 70 HG12 0.22 -0.11 0.05 -0.04 1.49 1.61 2b2wA1 ILE 70 HG13 0.14 0.07 0.13 -0.04 1.21 1.51 2b2wA1 ILE 70 HG23 -0.51 -0.03 -0.18 -0.04 0.93 0.17 2b2wA1 ILE 70 HD13 0.23 0.01 -0.01 -0.04 0.88 1.07 2b2wA1 HIS 71 H 0.02 0.52 -0.32 -0.55 8.41 8.09 2b2wA1 HIS 71 HA 0.24 0.09 0.69 -0.75 4.63 4.90 2b2wA1 HIS 71 HB2 0.28 0.15 -0.00 -0.04 3.26 3.66 2b2wA1 HIS 71 HB3 0.07 -0.04 0.12 -0.04 3.20 3.30 2b2wA1 HIS 71 HD2 0.29 -0.20 0.12 -0.04 6.97 7.13 2b2wA1 HIS 71 HE1 0.16 -0.05 0.00 -0.04 7.75 7.81 2b2wA1 ASN 72 H 0.01 0.35 -0.41 -0.55 8.53 7.94 2b2wA1 ASN 72 HA -0.01 0.15 0.49 -0.75 4.76 4.63 2b2wA1 ASN 72 HB2 -0.12 0.02 0.02 -0.04 2.88 2.75 2b2wA1 ASN 72 HB3 -0.29 -0.08 -0.14 -0.04 2.79 2.24 2b2wA1 ASN 72 HD21 0.17 -0.05 -0.02 -0.04 7.03 7.08 2b2wA1 ASN 72 HD22 -0.09 -0.02 -0.10 -0.04 7.74 7.49 2b2wA1 THR 73 H -0.05 0.28 0.30 -0.55 8.28 8.27 2b2wA1 THR 73 HA -0.03 0.26 0.78 -0.75 4.39 4.64 2b2wA1 THR 73 HB 0.10 -0.02 0.01 -0.04 4.32 4.36 2b2wA1 THR 73 HG23 -0.01 0.05 -0.29 -0.04 1.22 0.93 2b2wA1 TRP 74 H 0.23 0.20 0.12 -0.55 7.97 7.98 2b2wA1 TRP 74 HA -0.03 0.24 0.70 -0.75 4.62 4.78 2b2wA1 TRP 74 HB2 -0.03 0.04 0.12 -0.04 3.23 3.32 2b2wA1 TRP 74 HB3 -0.04 0.01 -0.05 -0.04 3.23 3.11 2b2wA1 TRP 74 HD1 -0.04 0.09 -0.05 -0.04 7.22 7.18 2b2wA1 TRP 74 HE1 -0.03 0.06 -0.11 -0.04 10.20 10.07 2b2wA1 TRP 74 HE3 -0.05 -0.06 -0.55 -0.04 7.59 6.89 2b2wA1 TRP 74 HZ2 -0.01 0.05 -0.14 -0.04 7.44 7.30 2b2wA1 TRP 74 HZ3 -0.04 -0.00 -0.39 -0.04 7.13 6.66 2b2wA1 TRP 74 HH2 -0.00 0.03 -0.28 -0.04 7.19 6.90 2b2wA1 GLU 75 H 0.25 0.55 0.40 -0.55 8.60 9.25 2b2wA1 GLU 75 HA 0.16 0.08 0.76 -0.75 4.29 4.54 2b2wA1 GLU 75 HB2 0.09 0.04 -0.04 -0.04 2.09 2.14 2b2wA1 GLU 75 HB3 0.15 -0.07 0.07 -0.04 1.99 2.10 2b2wA1 GLU 75 HG2 0.15 0.00 -0.76 -0.04 2.34 1.69 2b2wA1 GLU 75 HG3 0.29 0.02 -0.17 -0.04 2.34 2.43 2b2wA1 THR 76 H 0.13 0.06 0.22 -0.55 8.28 8.15 2b2wA1 THR 76 HA 0.27 0.37 1.01 -0.75 4.39 5.28 2b2wA1 THR 76 HB 0.11 0.01 0.23 -0.04 4.32 4.62 2b2wA1 THR 76 HG23 0.05 0.11 -0.09 -0.04 1.22 1.25 2b2wA1 GLU 77 H 0.24 0.30 0.17 -0.55 8.60 8.76 2b2wA1 GLU 77 HA 0.07 0.09 0.37 -0.75 4.29 4.07 2b2wA1 GLU 77 HB2 0.14 0.06 0.13 -0.04 2.09 2.39 2b2wA1 GLU 77 HB3 0.10 0.00 0.11 -0.04 1.99 2.16 2b2wA1 GLU 77 HG2 0.04 0.02 -0.10 -0.04 2.34 2.26 2b2wA1 GLU 77 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 2b2wA1 GLU 78 H 0.08 0.05 -0.25 -0.55 8.60 7.94 2b2wA1 GLU 78 HA 0.04 0.15 0.44 -0.75 4.29 4.16 2b2wA1 GLU 78 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 2b2wA1 GLU 78 HB3 0.05 -0.06 0.07 -0.04 1.99 2.00 2b2wA1 GLU 78 HG2 0.03 0.01 -0.26 -0.04 2.34 2.08 2b2wA1 GLU 78 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 2b2wA1 THR 79 H 0.07 0.00 -0.08 -0.55 8.28 7.73 2b2wA1 THR 79 HA 0.04 0.13 0.42 -0.75 4.39 4.23 2b2wA1 THR 79 HB 0.06 0.08 0.04 -0.04 4.32 4.46 2b2wA1 THR 79 HG23 0.05 0.02 0.02 -0.04 1.22 1.26 2b2wA1 LEU 80 H 0.09 0.47 -0.24 -0.55 8.37 8.15 2b2wA1 LEU 80 HA 0.13 0.02 0.27 -0.75 4.35 4.02 2b2wA1 LEU 80 HB2 0.07 0.11 0.09 -0.04 1.64 1.86 2b2wA1 LEU 80 HB3 0.05 0.03 -0.12 -0.04 1.64 1.56 2b2wA1 LEU 80 HG 0.03 -0.00 -0.13 -0.04 1.64 1.49 2b2wA1 LEU 80 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.90 2b2wA1 LEU 80 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 2b2wA1 LYS 81 H 0.04 0.41 -0.17 -0.55 8.42 8.14 2b2wA1 LYS 81 HA -0.01 0.03 0.42 -0.75 4.32 4.01 2b2wA1 LYS 81 HB2 0.02 0.05 0.16 -0.04 1.87 2.05 2b2wA1 LYS 81 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.78 2b2wA1 LYS 81 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 2b2wA1 LYS 81 HG3 0.02 0.38 0.14 -0.04 1.46 1.97 2b2wA1 LYS 81 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2b2wA1 LYS 81 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2b2wA1 LYS 81 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.82 2b2wA1 LYS 81 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2b2wA1 GLN 82 H 0.03 0.56 -0.11 -0.55 8.47 8.40 2b2wA1 GLN 82 HA 0.01 0.02 0.42 -0.75 4.36 4.06 2b2wA1 GLN 82 HB2 0.03 0.05 0.20 -0.04 2.15 2.38 2b2wA1 GLN 82 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2b2wA1 GLN 82 HG2 0.02 -0.02 0.05 -0.04 2.40 2.40 2b2wA1 GLN 82 HG3 0.02 0.15 0.09 -0.04 2.39 2.61 2b2wA1 GLN 82 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2b2wA1 GLN 82 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 2b2wA1 GLN 83 H 0.03 0.47 -0.24 -0.55 8.47 8.18 2b2wA1 GLN 83 HA 0.05 0.18 0.80 -0.75 4.36 4.64 2b2wA1 GLN 83 HB2 0.02 -0.06 0.17 -0.04 2.15 2.24 2b2wA1 GLN 83 HB3 0.00 -0.04 0.07 -0.04 2.02 2.00 2b2wA1 GLN 83 HG2 0.04 0.53 0.15 -0.04 2.40 3.08 2b2wA1 GLN 83 HG3 0.05 -0.08 -0.01 -0.04 2.39 2.31 2b2wA1 GLN 83 HE21 -0.05 -0.06 -0.07 -0.04 6.97 6.75 2b2wA1 GLN 83 HE22 0.06 -0.01 -0.10 -0.04 7.69 7.60 2b2wA1 ASN 84 H -0.04 0.47 -0.56 -0.55 8.53 7.85 2b2wA1 ASN 84 HA -0.17 0.03 0.35 -0.75 4.76 4.22 2b2wA1 ASN 84 HB2 -0.60 0.06 -0.11 -0.04 2.88 2.19 2b2wA1 ASN 84 HB3 -0.91 -0.06 0.22 -0.04 2.79 2.00 2b2wA1 ASN 84 HD21 -0.09 -0.04 0.04 -0.04 7.03 6.89 2b2wA1 ASN 84 HD22 -0.25 -0.04 0.06 -0.04 7.74 7.47 2b2wA1 VAL 85 H -0.00 0.28 -0.23 -0.55 8.24 7.73 2b2wA1 VAL 85 HA 0.07 0.16 0.49 -0.75 4.13 4.10 2b2wA1 VAL 85 HB 0.29 -0.03 -0.08 -0.04 2.12 2.26 2b2wA1 VAL 85 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.05 2b2wA1 VAL 85 HG23 0.10 -0.01 -0.24 -0.04 0.95 0.76 2b2wA1 ARG 86 H 0.11 0.65 0.41 -0.55 8.46 9.08 2b2wA1 ARG 86 HA -0.00 0.10 0.85 -0.75 4.34 4.53 2b2wA1 ARG 86 HB2 0.09 0.03 0.10 -0.04 1.90 2.07 2b2wA1 ARG 86 HB3 0.04 -0.09 0.12 -0.04 1.80 1.83 2b2wA1 ARG 86 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 2b2wA1 ARG 86 HG3 0.08 0.13 -0.02 -0.04 1.67 1.82 2b2wA1 ARG 86 HD2 0.10 0.05 -0.01 -0.04 3.22 3.32 2b2wA1 ARG 86 HD3 0.10 0.05 -0.02 -0.04 3.22 3.31 2b2wA1 GLY 87 H 0.02 0.15 0.20 -0.55 8.43 8.25 2b2wA1 GLY 87 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 2b2wA1 GLY 87 HA3 0.02 0.28 0.76 -0.51 4.01 4.56 2b2wA1 MET 88 H 0.01 0.20 -0.04 -0.55 8.47 8.09 2b2wA1 MET 88 HA 0.02 0.09 0.29 -0.75 4.52 4.16 2b2wA1 MET 88 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 2b2wA1 MET 88 HB3 -0.00 -0.00 -0.01 -0.04 2.03 1.97 2b2wA1 MET 88 HG2 -0.00 0.20 -0.11 -0.04 2.63 2.68 2b2wA1 MET 88 HG3 -0.01 0.06 -0.04 -0.04 2.56 2.53 2b2wA1 MET 88 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 2b2wA1 LYS 89 H 0.01 0.09 -0.34 -0.55 8.42 7.62 2b2wA1 LYS 89 HA -0.01 0.08 0.41 -0.75 4.32 4.05 2b2wA1 LYS 89 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 2b2wA1 LYS 89 HB3 0.01 0.05 -0.00 -0.04 1.79 1.80 2b2wA1 LYS 89 HG2 0.00 0.06 -0.01 -0.04 1.46 1.48 2b2wA1 LYS 89 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 2b2wA1 LYS 89 HD2 -0.01 -0.06 0.10 -0.04 1.69 1.68 2b2wA1 LYS 89 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2b2wA1 LYS 89 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2b2wA1 LYS 89 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 2b2wA1 LYS 90 H 0.04 0.42 -0.30 -0.55 8.42 8.03 2b2wA1 LYS 90 HA 0.03 0.02 0.39 -0.75 4.32 4.00 2b2wA1 LYS 90 HB2 0.18 0.22 0.04 -0.04 1.87 2.27 2b2wA1 LYS 90 HB3 0.26 -0.04 -0.03 -0.04 1.79 1.94 2b2wA1 LYS 90 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 2b2wA1 LYS 90 HG3 0.04 -0.14 0.04 -0.04 1.46 1.36 2b2wA1 LYS 90 HD2 0.02 0.07 0.05 -0.04 1.69 1.78 2b2wA1 LYS 90 HD3 0.03 0.00 -0.18 -0.04 1.68 1.49 2b2wA1 LYS 90 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2b2wA1 LYS 90 HE3 0.02 -0.12 0.03 -0.04 2.99 2.88 2b2wA1 LEU 91 H 0.01 0.42 -0.43 -0.55 8.37 7.83 2b2wA1 LEU 91 HA -0.67 0.05 0.44 -0.75 4.35 3.41 2b2wA1 LEU 91 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 2b2wA1 LEU 91 HB3 -0.06 0.19 0.12 -0.04 1.64 1.86 2b2wA1 LEU 91 HG -0.16 0.01 -0.25 -0.04 1.64 1.19 2b2wA1 LEU 91 HD13 -0.67 -0.01 0.00 -0.04 0.93 0.21 2b2wA1 LEU 91 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2b2wA1 ASP 92 H -0.07 0.32 -0.13 -0.55 8.40 7.98 2b2wA1 ASP 92 HA -0.07 0.04 0.44 -0.75 4.63 4.28 2b2wA1 ASP 92 HB2 -0.04 0.14 0.18 -0.04 2.71 2.95 2b2wA1 ASP 92 HB3 -0.04 -0.01 0.04 -0.04 2.70 2.65 2b2wA1 ASN 93 H -0.06 0.44 -0.08 -0.55 8.53 8.29 2b2wA1 ASN 93 HA -0.05 0.04 0.40 -0.75 4.76 4.40 2b2wA1 ASN 93 HB2 -0.02 0.06 0.09 -0.04 2.88 2.97 2b2wA1 ASN 93 HB3 -0.02 0.00 0.03 -0.04 2.79 2.76 2b2wA1 ASN 93 HD21 0.00 -0.04 -0.12 -0.04 7.03 6.84 2b2wA1 ASN 93 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 2b2wA1 TYR 94 H -0.12 0.53 -0.21 -0.55 8.29 7.94 2b2wA1 TYR 94 HA -0.17 0.02 0.36 -0.75 4.56 4.02 2b2wA1 TYR 94 HB2 -0.73 0.06 0.14 -0.04 3.06 2.49 2b2wA1 TYR 94 HB3 -0.82 0.08 0.15 -0.04 2.98 2.34 2b2wA1 TYR 94 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.84 2b2wA1 TYR 94 HE2 0.17 0.03 -0.10 -0.04 6.85 6.91 2b2wA1 LYS 95 H -0.12 0.53 -0.20 -0.55 8.42 8.08 2b2wA1 LYS 95 HA -0.11 0.01 0.44 -0.75 4.32 3.90 2b2wA1 LYS 95 HB2 -0.06 0.11 0.16 -0.04 1.87 2.04 2b2wA1 LYS 95 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2b2wA1 LYS 95 HG2 0.11 -0.06 0.03 -0.04 1.46 1.50 2b2wA1 LYS 95 HG3 -0.05 0.08 0.08 -0.04 1.46 1.53 2b2wA1 LYS 95 HD2 -0.03 -0.09 -0.04 -0.04 1.69 1.48 2b2wA1 LYS 95 HD3 -0.06 0.02 -0.09 -0.04 1.68 1.52 2b2wA1 LYS 95 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2b2wA1 LYS 95 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 2b2wA1 LYS 96 H -0.10 0.54 -0.15 -0.55 8.42 8.16 2b2wA1 LYS 96 HA -0.09 0.01 0.47 -0.75 4.32 3.96 2b2wA1 LYS 96 HB2 -0.07 0.08 0.18 -0.04 1.87 2.02 2b2wA1 LYS 96 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.68 2b2wA1 LYS 96 HG2 -0.06 -0.06 0.02 -0.04 1.46 1.32 2b2wA1 LYS 96 HG3 -0.06 0.33 0.11 -0.04 1.46 1.80 2b2wA1 LYS 96 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 2b2wA1 LYS 96 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2b2wA1 LYS 96 HE2 -0.04 -0.01 -0.21 -0.04 2.99 2.69 2b2wA1 LYS 96 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2b2wA1 LYS 97 H -0.13 0.74 -0.03 -0.55 8.42 8.44 2b2wA1 LYS 97 HA -0.08 -0.00 0.44 -0.75 4.32 3.93 2b2wA1 LYS 97 HB2 -0.15 0.14 0.17 -0.04 1.87 1.99 2b2wA1 LYS 97 HB3 -0.11 -0.01 -0.05 -0.04 1.79 1.58 2b2wA1 LYS 97 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2b2wA1 LYS 97 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.37 2b2wA1 LYS 97 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 2b2wA1 LYS 97 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2b2wA1 LYS 97 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 2b2wA1 LYS 97 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2b2wA1 ASP 98 H -0.29 0.62 -0.20 -0.55 8.40 7.97 2b2wA1 ASP 98 HA -0.17 0.00 0.40 -0.75 4.63 4.11 2b2wA1 ASP 98 HB2 -0.53 0.11 0.12 -0.04 2.71 2.37 2b2wA1 ASP 98 HB3 -0.19 0.11 0.16 -0.04 2.70 2.74 2b2wA1 GLN 99 H -0.13 0.56 -0.14 -0.55 8.47 8.21 2b2wA1 GLN 99 HA -0.11 -0.00 0.43 -0.75 4.36 3.92 2b2wA1 GLN 99 HB2 -0.12 0.12 0.20 -0.04 2.15 2.31 2b2wA1 GLN 99 HB3 -0.13 -0.05 0.02 -0.04 2.02 1.81 2b2wA1 GLN 99 HG2 -0.08 0.16 0.10 -0.04 2.40 2.54 2b2wA1 GLN 99 HG3 -0.07 -0.05 0.02 -0.04 2.39 2.24 2b2wA1 GLN 99 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2b2wA1 GLN 99 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2b2wA1 GLU 100 H -0.16 0.61 -0.11 -0.55 8.60 8.39 2b2wA1 GLU 100 HA -0.49 -0.02 0.38 -0.75 4.29 3.40 2b2wA1 GLU 100 HB2 -0.18 0.01 0.13 -0.04 2.09 2.00 2b2wA1 GLU 100 HB3 -0.11 0.12 0.20 -0.04 1.99 2.16 2b2wA1 GLU 100 HG2 0.06 0.01 -0.12 -0.04 2.34 2.25 2b2wA1 GLU 100 HG3 -0.69 -0.05 0.01 -0.04 2.34 1.57 2b2wA1 THR 101 H -0.09 0.64 -0.18 -0.55 8.28 8.10 2b2wA1 THR 101 HA 0.10 -0.02 0.35 -0.75 4.39 4.07 2b2wA1 THR 101 HB -0.02 0.15 0.17 -0.04 4.32 4.57 2b2wA1 THR 101 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.14 2b2wA1 LYS 102 H -0.09 0.53 -0.15 -0.55 8.42 8.16 2b2wA1 LYS 102 HA -0.06 0.01 0.34 -0.75 4.32 3.85 2b2wA1 LYS 102 HB2 -0.10 0.10 0.18 -0.04 1.87 2.01 2b2wA1 LYS 102 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.61 2b2wA1 LYS 102 HG2 -0.06 0.33 0.08 -0.04 1.46 1.77 2b2wA1 LYS 102 HG3 -0.05 -0.08 -0.01 -0.04 1.46 1.27 2b2wA1 LYS 102 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 2b2wA1 LYS 102 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 2b2wA1 LYS 102 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2b2wA1 LYS 102 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.89 2b2wA1 ARG 103 H -0.20 0.67 -0.03 -0.55 8.46 8.33 2b2wA1 ARG 103 HA -0.10 -0.01 0.40 -0.75 4.34 3.88 2b2wA1 ARG 103 HB2 -0.31 0.02 0.12 -0.04 1.90 1.69 2b2wA1 ARG 103 HB3 -0.72 0.08 0.12 -0.04 1.80 1.24 2b2wA1 ARG 103 HG2 -0.25 -0.01 -0.07 -0.04 1.67 1.30 2b2wA1 ARG 103 HG3 -0.16 -0.04 0.06 -0.04 1.67 1.49 2b2wA1 ARG 103 HD2 -0.32 -0.01 -0.01 -0.04 3.22 2.84 2b2wA1 ARG 103 HD3 -0.74 0.01 -0.02 -0.04 3.22 2.42 2b2wA1 TRP 104 H -0.05 0.60 -0.18 -0.55 7.97 7.79 2b2wA1 TRP 104 HA -0.01 0.02 0.48 -0.75 4.62 4.35 2b2wA1 TRP 104 HB2 -0.01 0.13 0.09 -0.04 3.23 3.40 2b2wA1 TRP 104 HB3 -0.00 -0.08 0.07 -0.04 3.23 3.18 2b2wA1 TRP 104 HD1 0.00 -0.03 -0.08 -0.04 7.22 7.07 2b2wA1 TRP 104 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.09 2b2wA1 TRP 104 HE3 -0.01 0.08 -0.12 -0.04 7.59 7.50 2b2wA1 TRP 104 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2b2wA1 TRP 104 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2b2wA1 TRP 104 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 2b2wA1 LEU 105 H 0.09 0.44 -0.44 -0.55 8.37 7.92 2b2wA1 LEU 105 HA 0.06 0.07 0.71 -0.75 4.35 4.43 2b2wA1 LYS 106 H 0.08 0.30 -0.46 -0.55 8.42 7.79 2b2wA1 LYS 106 HA -0.00 0.02 0.37 -0.75 4.32 3.95 2b2wA1 LYS 106 HB2 0.04 0.39 0.25 -0.04 1.87 2.51 2b2wA1 LYS 106 HB3 0.05 -0.16 0.13 -0.04 1.79 1.77 2b2wA1 LYS 106 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 2b2wA1 LYS 106 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.34 2b2wA1 LYS 106 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2b2wA1 LYS 106 HD3 -0.02 0.16 -0.01 -0.04 1.68 1.76 2b2wA1 LYS 106 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 2b2wA1 LYS 106 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2b2wA1 ASN 107 H 0.05 0.17 -0.08 -0.55 8.53 8.13 2b2wA1 ASN 107 HA 0.01 0.22 0.98 -0.75 4.76 5.21 2b2wA1 ASN 107 HB2 0.03 -0.03 0.10 -0.04 2.88 2.94 2b2wA1 ASN 107 HB3 0.02 -0.03 0.12 -0.04 2.79 2.85 2b2wA1 ASN 107 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 2b2wA1 ASN 107 HD22 0.01 -0.01 -0.18 -0.04 7.74 7.52 2b2wA1 ALA 108 H 0.01 0.41 -0.10 -0.55 8.40 8.17 2b2wA1 ALA 108 HA 0.01 0.10 0.87 -0.75 4.34 4.57 2b2wA1 ALA 108 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 2b2wA1 SER 109 H 0.01 0.13 0.14 -0.55 8.46 8.19 2b2wA1 SER 109 HA 0.01 0.16 0.37 -0.75 4.49 4.28 2b2wA1 SER 109 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2b2wA1 SER 109 HB3 0.00 0.12 0.17 -0.04 3.93 4.18 2b2wA1 PRO 110 HA 0.02 0.16 0.48 -0.51 4.44 4.59 2b2wA1 PRO 110 HB2 0.02 -0.00 0.08 -0.04 2.28 2.33 2b2wA1 PRO 110 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2b2wA1 PRO 110 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2b2wA1 PRO 110 HG3 0.01 0.11 0.13 -0.04 2.03 2.24 2b2wA1 PRO 110 HD2 0.01 0.06 0.25 -0.04 3.68 3.95 2b2wA1 PRO 110 HD3 0.01 0.18 0.24 -0.04 3.65 4.03 2b2wA1 GLU 111 H 0.02 0.12 -0.21 -0.55 8.60 7.99 2b2wA1 GLU 111 HA 0.05 0.11 0.44 -0.75 4.29 4.13 2b2wA1 GLU 111 HB2 0.02 0.05 -0.02 -0.04 2.09 2.10 2b2wA1 GLU 111 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 2b2wA1 GLU 111 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 2b2wA1 GLU 111 HG3 0.01 -0.09 0.02 -0.04 2.34 2.23 2b2wA1 ASP 112 H 0.03 0.09 -0.27 -0.55 8.40 7.71 2b2wA1 ASP 112 HA 0.09 0.03 0.39 -0.75 4.63 4.38 2b2wA1 ASP 112 HB2 0.03 0.16 -0.00 -0.04 2.71 2.86 2b2wA1 ASP 112 HB3 0.06 0.07 -0.03 -0.04 2.70 2.76 2b2wA1 VAL 113 H 0.05 0.47 -0.29 -0.55 8.24 7.92 2b2wA1 VAL 113 HA 0.06 0.05 0.43 -0.75 4.13 3.91 2b2wA1 VAL 113 HB 0.04 0.10 0.15 -0.04 2.12 2.37 2b2wA1 VAL 113 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.90 2b2wA1 VAL 113 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2b2wA1 GLU 114 H 0.08 0.40 -0.24 -0.55 8.60 8.29 2b2wA1 GLU 114 HA 0.08 0.00 0.41 -0.75 4.29 4.03 2b2wA1 GLU 114 HB2 0.06 0.06 0.14 -0.04 2.09 2.31 2b2wA1 GLU 114 HB3 0.09 0.12 0.31 -0.04 1.99 2.46 2b2wA1 GLU 114 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 2b2wA1 GLU 114 HG3 0.08 -0.01 -0.16 -0.04 2.34 2.21 2b2wA1 TYR 115 H 0.22 0.76 0.04 -0.55 8.29 8.76 2b2wA1 TYR 115 HA 0.03 -0.02 0.40 -0.75 4.56 4.22 2b2wA1 TYR 115 HB2 0.03 -0.00 0.12 -0.04 3.06 3.17 2b2wA1 TYR 115 HB3 0.06 0.10 0.16 -0.04 2.98 3.26 2b2wA1 TYR 115 HD2 0.04 0.02 -0.02 -0.04 7.15 7.15 2b2wA1 TYR 115 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 2b2wA1 TYR 116 H 0.30 0.57 -0.19 -0.55 8.29 8.41 2b2wA1 TYR 116 HA -0.04 -0.03 0.39 -0.75 4.56 4.11 2b2wA1 TYR 116 HB2 0.08 0.02 0.12 -0.04 3.06 3.24 2b2wA1 TYR 116 HB3 0.05 0.11 0.21 -0.04 2.98 3.31 2b2wA1 TYR 116 HD2 0.04 0.03 -0.10 -0.04 7.15 7.07 2b2wA1 TYR 116 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.77 2b2wA1 ASN 117 H 0.22 0.69 -0.04 -0.55 8.53 8.85 2b2wA1 ASN 117 HA 0.01 -0.01 0.41 -0.75 4.76 4.42 2b2wA1 ASN 117 HB2 0.09 0.15 0.17 -0.04 2.88 3.24 2b2wA1 ASN 117 HB3 0.05 -0.06 0.01 -0.04 2.79 2.75 2b2wA1 ASN 117 HD21 0.09 -0.05 0.01 -0.04 7.03 7.05 2b2wA1 ASN 117 HD22 0.09 0.04 -0.02 -0.04 7.74 7.81 2b2wA1 CYS 118 H -0.04 0.50 -0.26 -0.55 8.50 8.15 2b2wA1 CYS 118 HA -0.06 0.01 0.48 -0.75 4.58 4.26 2b2wA1 CYS 118 HB2 -0.14 0.12 0.24 -0.04 2.97 3.16 2b2wA1 CYS 118 HB3 -0.08 -0.08 0.04 -0.04 2.97 2.81 2b2wA1 GLN 119 H -0.32 0.73 0.12 -0.55 8.47 8.46 2b2wA1 GLN 119 HA -0.22 -0.03 0.43 -0.75 4.36 3.78 2b2wA1 GLN 119 HB2 -0.38 0.12 0.17 -0.04 2.15 2.02 2b2wA1 GLN 119 HB3 -0.26 -0.06 0.04 -0.04 2.02 1.70 2b2wA1 GLN 119 HG2 -0.97 0.18 0.12 -0.04 2.40 1.69 2b2wA1 GLN 119 HG3 -0.83 -0.03 0.01 -0.04 2.39 1.50 2b2wA1 GLN 119 HE21 -0.13 -0.01 -0.00 -0.04 6.97 6.78 2b2wA1 GLN 119 HE22 -0.35 0.02 0.01 -0.04 7.69 7.33 2b2wA1 GLN 120 H -0.33 0.68 -0.16 -0.55 8.47 8.12 2b2wA1 GLN 120 HA -0.21 -0.02 0.41 -0.75 4.36 3.79 2b2wA1 GLN 120 HB2 -0.27 0.12 0.12 -0.04 2.15 2.09 2b2wA1 GLN 120 HB3 -0.17 -0.06 0.05 -0.04 2.02 1.80 2b2wA1 GLN 120 HG2 -1.03 0.20 0.07 -0.04 2.40 1.60 2b2wA1 GLN 120 HG3 -0.82 -0.04 -0.02 -0.04 2.39 1.47 2b2wA1 GLN 120 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2b2wA1 GLN 120 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.60 2b2wA1 GLU 121 H -0.13 0.49 -0.30 -0.55 8.60 8.11 2b2wA1 GLU 121 HA -0.08 0.03 0.60 -0.75 4.29 4.08 2b2wA1 GLU 121 HB2 -0.07 0.23 0.27 -0.04 2.09 2.48 2b2wA1 GLU 121 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.84 2b2wA1 GLU 121 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.28 2b2wA1 GLU 121 HG3 -0.03 0.04 0.06 -0.04 2.34 2.36 2b2wA1 LEU 122 H -0.13 0.51 0.02 -0.55 8.37 8.23 2b2wA1 LEU 122 HA -0.10 0.01 0.45 -0.75 4.35 3.96 2b2wA1 LEU 122 HB2 -0.13 0.13 0.26 -0.04 1.64 1.86 2b2wA1 LEU 122 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 2b2wA1 LEU 122 HG -0.06 -0.03 0.04 -0.04 1.64 1.55 2b2wA1 LEU 122 HD13 -0.07 0.03 0.00 -0.04 0.93 0.85 2b2wA1 LEU 122 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 2b2wA1 THR 123 H -0.18 0.64 -0.02 -0.55 8.28 8.18 2b2wA1 THR 123 HA -0.32 0.01 0.47 -0.75 4.39 3.79 2b2wA1 THR 123 HB -0.38 -0.02 0.03 -0.04 4.32 3.90 2b2wA1 THR 123 HG23 -0.12 0.00 0.04 -0.04 1.22 1.10 2b2wA1 ASP 124 H -0.19 0.51 -0.22 -0.55 8.40 7.95 2b2wA1 ASP 124 HA -0.13 0.01 0.45 -0.75 4.63 4.21 2b2wA1 ASP 124 HB2 -0.08 0.06 0.30 -0.04 2.71 2.95 2b2wA1 ASP 124 HB3 -0.03 -0.08 0.02 -0.04 2.70 2.57 2b2wA1 ASP 125 H -0.14 0.65 -0.18 -0.55 8.40 8.17 2b2wA1 ASP 125 HA -0.08 -0.01 0.44 -0.75 4.63 4.23 2b2wA1 ASP 125 HB2 -0.10 0.16 0.21 -0.04 2.71 2.93 2b2wA1 ASP 125 HB3 -0.07 -0.07 0.01 -0.04 2.70 2.53 2b2wA1 LEU 126 H -0.23 0.56 -0.06 -0.55 8.37 8.09 2b2wA1 LEU 126 HA -0.16 -0.02 0.37 -0.75 4.35 3.78 2b2wA1 LEU 126 HB2 -0.23 0.16 0.23 -0.04 1.64 1.75 2b2wA1 LEU 126 HB3 -0.38 0.05 0.10 -0.04 1.64 1.38 2b2wA1 LEU 126 HG -0.04 -0.03 0.01 -0.04 1.64 1.55 2b2wA1 LEU 126 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2b2wA1 LEU 126 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 2b2wA1 HIS 127 H -0.52 0.62 -0.19 -0.55 8.41 7.77 2b2wA1 HIS 127 HA -1.52 -0.02 0.38 -0.75 4.63 2.72 2b2wA1 HIS 127 HB2 -0.21 0.18 0.13 -0.04 3.26 3.32 2b2wA1 HIS 127 HB3 -0.25 -0.10 0.02 -0.04 3.20 2.83 2b2wA1 HIS 127 HD2 -0.39 -0.06 -0.05 -0.04 6.97 6.43 2b2wA1 HIS 127 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2b2wA1 LYS 128 H -0.15 0.43 -0.29 -0.55 8.42 7.86 2b2wA1 LYS 128 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 2b2wA1 LYS 128 HB2 -0.05 0.18 0.17 -0.04 1.87 2.13 2b2wA1 LYS 128 HB3 -0.00 -0.09 0.04 -0.04 1.79 1.71 2b2wA1 LYS 128 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 2b2wA1 LYS 128 HG3 -0.04 0.38 0.11 -0.04 1.46 1.88 2b2wA1 LYS 128 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2b2wA1 LYS 128 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2b2wA1 LYS 128 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2b2wA1 LYS 128 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 2b2wA1 GLN 129 H -0.15 0.51 -0.24 -0.55 8.47 8.03 2b2wA1 GLN 129 HA 0.04 -0.03 0.41 -0.75 4.36 4.03 2b2wA1 GLN 129 HB2 -0.04 0.29 0.08 -0.04 2.15 2.44 2b2wA1 GLN 129 HB3 0.06 -0.12 -0.04 -0.04 2.02 1.87 2b2wA1 GLN 129 HG2 -0.05 0.18 0.01 -0.04 2.40 2.51 2b2wA1 GLN 129 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 2b2wA1 GLN 129 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2b2wA1 GLN 129 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.65 2b2wA1 TYR 130 H -0.20 0.35 -0.40 -0.55 8.29 7.49 2b2wA1 TYR 130 HA -0.05 0.23 0.38 -0.75 4.56 4.36 2b2wA1 TYR 130 HB2 -0.39 0.15 0.06 -0.04 3.06 2.84 2b2wA1 TYR 130 HB3 -0.52 -0.18 0.07 -0.04 2.98 2.31 2b2wA1 TYR 130 HD2 -0.67 0.07 -0.02 -0.04 7.15 6.50 2b2wA1 TYR 130 HE2 -0.13 -0.02 -0.05 -0.04 6.85 6.61 2b2wA1 GLN 131 H 0.04 0.46 -0.55 -0.55 8.47 7.87 2b2wA1 GLN 131 HA -0.27 -0.04 0.54 -0.75 4.36 3.83 2b2wA1 GLN 131 HB2 0.09 0.12 0.00 -0.04 2.15 2.32 2b2wA1 GLN 131 HB3 0.04 -0.13 0.08 -0.04 2.02 1.97 2b2wA1 GLN 131 HG2 -0.02 -0.09 -0.40 -0.04 2.40 1.85 2b2wA1 GLN 131 HG3 -0.00 0.16 -0.02 -0.04 2.39 2.49 2b2wA1 GLN 131 HE21 -0.00 -0.08 0.03 -0.04 6.97 6.88 2b2wA1 GLN 131 HE22 -0.01 0.45 0.09 -0.04 7.69 8.18 2b2wA1 ILE 132 H 0.20 0.59 -0.27 -0.55 8.25 8.22 2b2wA1 ILE 132 HA 0.25 0.09 0.94 -0.75 4.18 4.70 2b2wA1 ILE 132 HB 0.14 0.09 0.17 -0.04 1.89 2.24 2b2wA1 ILE 132 HG12 0.31 0.00 -0.09 -0.04 1.49 1.68 2b2wA1 ILE 132 HG13 0.17 0.05 -0.14 -0.04 1.21 1.24 2b2wA1 ILE 132 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.89 2b2wA1 ILE 132 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.90 2b2wA1 VAL 133 H -1.05 0.13 0.11 -0.55 8.24 6.88 2b2wA1 VAL 133 HA -0.70 0.10 0.46 -0.75 4.13 3.24 2b2wA1 VAL 133 HB -1.09 -0.02 0.12 -0.04 2.12 1.08 2b2wA1 VAL 133 HG13 -0.57 -0.01 -0.25 -0.04 0.97 0.10 2b2wA1 VAL 133 HG23 -1.10 0.01 -0.02 -0.04 0.95 -0.20 2b2wA1 GLY 134 H -0.34 0.66 0.44 -0.55 8.43 8.64 2b2wA1 GLY 134 HA2 -0.10 0.12 0.70 -0.51 4.01 4.23 2b2wA1 GLY 134 HA3 -0.13 -0.01 0.26 -0.51 4.01 3.62 2b2wA1 ARG 135 H -0.37 0.25 0.14 -0.55 8.46 7.93 2b2wA1 ARG 135 HA -0.16 0.07 0.50 -0.75 4.34 4.01 2b2wA1 ARG 135 HB2 -0.10 0.11 -0.32 -0.04 1.90 1.55 2b2wA1 ARG 135 HB3 -0.18 -0.09 -0.06 -0.04 1.80 1.43 2b2wA1 ARG 135 HG2 -0.06 0.23 -0.19 -0.04 1.67 1.61 2b2wA1 ARG 135 HG3 -0.04 0.00 0.08 -0.04 1.67 1.67 2b2wA1 ARG 135 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 2b2wA1 ARG 135 HD3 0.04 -0.06 -0.09 -0.04 3.22 3.07 2b2wA1 ILE 136 H -0.18 0.21 0.11 -0.55 8.25 7.84 2b2wA1 ILE 136 HA -0.39 0.08 0.69 -0.75 4.18 3.80 2b2wA1 ILE 136 HB -0.30 0.08 0.05 -0.04 1.89 1.68 2b2wA1 ILE 136 HG12 -0.25 -0.08 -0.17 -0.04 1.49 0.95 2b2wA1 ILE 136 HG13 -0.35 0.03 -0.39 -0.04 1.21 0.46 2b2wA1 ILE 136 HG23 -0.69 -0.03 -0.09 -0.04 0.93 0.08 2b2wA1 ILE 136 HD13 -0.41 -0.01 -0.16 -0.04 0.88 0.27 2b2wA1 ILE 137 H -0.30 0.73 0.41 -0.55 8.25 8.53 2b2wA1 ILE 137 HA 0.01 0.25 0.96 -0.75 4.18 4.65 2b2wA1 ILE 137 HB 0.02 0.01 0.01 -0.04 1.89 1.89 2b2wA1 ILE 137 HG12 -0.17 0.02 -0.29 -0.04 1.49 1.01 2b2wA1 ILE 137 HG13 0.09 -0.05 -0.10 -0.04 1.21 1.12 2b2wA1 ILE 137 HG23 0.11 -0.01 -0.07 -0.04 0.93 0.92 2b2wA1 ILE 137 HD13 0.07 0.06 -0.13 -0.04 0.88 0.83 2b2wA1 ALA 138 H -0.30 0.17 0.31 -0.55 8.40 8.03 2b2wA1 ALA 138 HA 0.21 0.16 0.46 -0.75 4.34 4.42 2b2wA1 ALA 138 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 2b2wA1 HIS 139 H 0.23 0.30 0.21 -0.55 8.41 8.60 2b2wA1 HIS 139 HA 0.30 0.21 0.93 -0.75 4.63 5.32 2b2wA1 HIS 139 HB2 -0.04 0.06 0.15 -0.04 3.26 3.38 2b2wA1 HIS 139 HB3 0.17 -0.03 -0.10 -0.04 3.20 3.19 2b2wA1 HIS 139 HD2 0.19 0.16 -0.06 -0.04 6.97 7.21 2b2wA1 HIS 139 HE1 0.16 -0.02 -0.03 -0.04 7.75 7.82 2b2wA1 SER 140 H 0.17 0.32 0.23 -0.55 8.46 8.63 2b2wA1 SER 140 HA -0.16 0.12 0.71 -0.75 4.49 4.41 2b2wA1 SER 140 HB2 -0.23 -0.09 0.14 -0.04 3.95 3.72 2b2wA1 SER 140 HB3 -0.28 -0.02 0.07 -0.04 3.93 3.66 2b2wA1 ASN 141 H -0.14 0.06 0.20 -0.55 8.53 8.11 2b2wA1 ASN 141 HA -0.03 0.14 0.53 -0.75 4.76 4.65 2b2wA1 ASN 141 HB2 -0.07 0.03 0.13 -0.04 2.88 2.93 2b2wA1 ASN 141 HB3 -0.08 -0.08 0.16 -0.04 2.79 2.74 2b2wA1 ASN 141 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 2b2wA1 ASN 141 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 2b2wA1 GLN 142 H -0.09 -0.06 0.03 -0.55 8.47 7.80 2b2wA1 GLN 142 HA -0.02 0.11 0.44 -0.75 4.36 4.13 2b2wA1 GLN 142 HB2 -0.09 -0.08 0.09 -0.04 2.15 2.03 2b2wA1 GLN 142 HB3 -0.05 0.03 -0.09 -0.04 2.02 1.87 2b2wA1 GLN 142 HG2 -0.05 0.02 0.02 -0.04 2.40 2.36 2b2wA1 GLN 142 HG3 -0.07 -0.01 0.02 -0.04 2.39 2.30 2b2wA1 GLN 142 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 2b2wA1 GLN 142 HE22 -0.02 0.01 0.08 -0.04 7.69 7.72 2b2wA1 LYS 143 H -0.00 0.22 0.16 -0.55 8.42 8.24 2b2wA1 LYS 143 HA 0.03 0.19 0.72 -0.75 4.32 4.51 2b2wA1 LYS 143 HB2 0.02 0.05 -0.16 -0.04 1.87 1.74 2b2wA1 LYS 143 HB3 0.02 0.05 -0.12 -0.04 1.79 1.70 2b2wA1 LYS 143 HG2 0.01 -0.10 -0.48 -0.04 1.46 0.86 2b2wA1 LYS 143 HG3 0.05 -0.11 -0.86 -0.04 1.46 0.51 2b2wA1 LYS 143 HD2 0.06 0.02 -0.15 -0.04 1.69 1.59 2b2wA1 LYS 143 HD3 0.07 0.12 -0.23 -0.04 1.68 1.61 2b2wA1 LYS 143 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.86 2b2wA1 LYS 143 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 2b2wA1 SER 144 H 0.08 0.66 0.24 -0.55 8.46 8.89 2b2wA1 SER 144 HA 0.04 0.11 0.46 -0.75 4.49 4.35 2b2wA1 SER 144 HB2 0.08 0.00 0.19 -0.04 3.95 4.18 2b2wA1 SER 144 HB3 0.10 0.10 0.19 -0.04 3.93 4.28 2b2wA1 ALA 145 H 0.04 0.15 0.19 -0.55 8.40 8.24 2b2wA1 ALA 145 HA 0.02 0.16 0.42 -0.75 4.34 4.18 2b2wA1 ALA 145 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2b2wA1 ALA 146 H 0.08 -0.06 -0.33 -0.55 8.40 7.54 2b2wA1 ALA 146 HA 0.02 0.22 0.58 -0.75 4.34 4.41 2b2wA1 ALA 146 HB3 0.15 -0.01 0.04 -0.04 1.41 1.55 2b2wA1 GLY 147 H 0.02 0.56 -0.59 -0.55 8.43 7.87 2b2wA1 GLY 147 HA2 -0.02 0.08 0.18 -0.51 4.01 3.73 2b2wA1 GLY 147 HA3 -0.10 0.13 0.44 -0.51 4.01 3.97 2b2wA1 TYR 148 H 0.15 -0.09 -0.10 -0.55 8.29 7.70 2b2wA1 TYR 148 HA 0.05 0.37 0.92 -0.75 4.56 5.14 2b2wA1 TYR 148 HB2 0.04 -0.17 0.08 -0.04 3.06 2.98 2b2wA1 TYR 148 HB3 0.06 -0.06 -0.03 -0.04 2.98 2.91 2b2wA1 TYR 148 HD2 0.11 -0.01 -0.11 -0.04 7.15 7.09 2b2wA1 TYR 148 HE2 0.08 0.03 -0.06 -0.04 6.85 6.85 2b2wA1 PRO 149 HA 0.02 0.24 0.80 -0.51 4.44 4.99 2b2wA1 PRO 149 HB2 0.07 0.01 0.16 -0.04 2.28 2.47 2b2wA1 PRO 149 HB3 0.12 0.14 0.06 -0.04 2.02 2.31 2b2wA1 PRO 149 HG2 -0.55 -0.02 0.00 -0.04 2.03 1.42 2b2wA1 PRO 149 HG3 0.15 0.08 0.06 -0.04 2.03 2.27 2b2wA1 PRO 149 HD2 0.23 0.03 0.27 -0.04 3.68 4.17 2b2wA1 PRO 149 HD3 0.09 0.31 0.17 -0.04 3.65 4.17 2b2wA1 ASP 150 H -0.02 0.13 0.21 -0.55 8.40 8.17 2b2wA1 ASP 150 HA 0.02 0.06 0.79 -0.75 4.63 4.74 2b2wA1 ASP 150 HB2 0.10 -0.03 0.05 -0.04 2.71 2.79 2b2wA1 ASP 150 HB3 0.29 0.05 -0.01 -0.04 2.70 2.99 2b2wA1 TYR 151 H 0.26 0.57 0.33 -0.55 8.29 8.90 2b2wA1 TYR 151 HA 0.14 0.32 1.23 -0.75 4.56 5.49 2b2wA1 TYR 151 HB2 -0.04 -0.05 0.04 -0.04 3.06 2.97 2b2wA1 TYR 151 HB3 -0.20 0.02 -0.02 -0.04 2.98 2.74 2b2wA1 TYR 151 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.03 2b2wA1 TYR 151 HE2 0.19 -0.01 -0.03 -0.04 6.85 6.95 2b2wA1 TYR 152 H -0.29 0.72 0.29 -0.55 8.29 8.47 2b2wA1 TYR 152 HA -0.95 0.14 0.57 -0.75 4.56 3.57 2b2wA1 TYR 152 HB2 -2.07 0.00 -0.06 -0.04 3.06 0.89 2b2wA1 TYR 152 HB3 -0.70 -0.14 0.16 -0.04 2.98 2.26 2b2wA1 TYR 152 HD2 -1.38 -0.06 -0.22 -0.04 7.15 5.46 2b2wA1 TYR 152 HE2 -0.17 0.01 -0.16 -0.04 6.85 6.49 2b2wA1 CYS 153 H -0.68 0.64 0.30 -0.55 8.50 8.21 2b2wA1 CYS 153 HA -0.66 0.22 1.03 -0.75 4.58 4.40 2b2wA1 CYS 153 HB2 -1.37 0.01 0.03 -0.04 2.97 1.59 2b2wA1 CYS 153 HB3 -1.31 -0.00 -0.06 -0.04 2.97 1.57 2b2wA1 LYS 154 H -0.68 0.70 0.38 -0.55 8.42 8.26 2b2wA1 LYS 154 HA -0.67 0.09 0.75 -0.75 4.32 3.73 2b2wA1 LYS 154 HB2 -0.48 0.05 0.05 -0.04 1.87 1.44 2b2wA1 LYS 154 HB3 -0.43 -0.12 0.15 -0.04 1.79 1.35 2b2wA1 LYS 154 HG2 -1.17 -0.03 0.01 -0.04 1.46 0.24 2b2wA1 LYS 154 HG3 -0.89 -0.01 -0.05 -0.04 1.46 0.48 2b2wA1 LYS 154 HD2 -0.30 -0.11 -0.26 -0.04 1.69 0.98 2b2wA1 LYS 154 HD3 -0.37 0.13 -0.31 -0.04 1.68 1.09 2b2wA1 LYS 154 HE2 -0.45 0.04 -0.05 -0.04 2.99 2.49 2b2wA1 LYS 154 HE3 -0.38 -0.11 -0.06 -0.04 2.99 2.41 2b2wA1 TRP 155 H -0.27 0.20 0.04 -0.55 7.97 7.39 2b2wA1 TRP 155 HA -0.19 0.11 0.82 -0.75 4.62 4.61 2b2wA1 TRP 155 HB2 -0.16 -0.05 0.02 -0.04 3.23 3.01 2b2wA1 TRP 155 HB3 -0.08 0.23 0.03 -0.04 3.23 3.37 2b2wA1 TRP 155 HD1 -0.17 0.16 -0.16 -0.04 7.22 7.01 2b2wA1 TRP 155 HE1 -0.14 -0.00 0.02 -0.04 10.20 10.03 2b2wA1 TRP 155 HE3 -0.14 0.19 -0.55 -0.04 7.59 7.04 2b2wA1 TRP 155 HZ2 -0.07 -0.02 -0.06 -0.04 7.44 7.24 2b2wA1 TRP 155 HZ3 -0.26 0.10 -0.39 -0.04 7.13 6.54 2b2wA1 TRP 155 HH2 -0.12 -0.05 -0.08 -0.04 7.19 6.90 2b2wA1 GLN 156 H 0.17 0.63 0.29 -0.55 8.47 9.01 2b2wA1 GLN 156 HA 0.02 -0.05 0.46 -0.75 4.36 4.04 2b2wA1 GLN 156 HB2 0.12 0.32 0.19 -0.04 2.15 2.74 2b2wA1 GLN 156 HB3 0.06 -0.07 0.02 -0.04 2.02 1.99 2b2wA1 GLN 156 HG2 0.01 0.05 -0.06 -0.04 2.40 2.35 2b2wA1 GLN 156 HG3 0.06 -0.04 -0.05 -0.04 2.39 2.31 2b2wA1 GLN 156 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2b2wA1 GLN 156 HE22 0.03 0.00 -0.04 -0.04 7.69 7.65 2b2wA1 GLY 157 H 0.05 0.10 0.15 -0.55 8.43 8.18 2b2wA1 GLY 157 HA2 0.10 -0.04 0.32 -0.51 4.01 3.87 2b2wA1 GLY 157 HA3 0.23 0.13 0.43 -0.51 4.01 4.28 2b2wA1 LEU 158 H 0.03 0.48 -0.44 -0.55 8.37 7.90 2b2wA1 LEU 158 HA -0.07 0.22 1.05 -0.75 4.35 4.79 2b2wA1 LEU 158 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.55 2b2wA1 LEU 158 HB3 -0.09 -0.01 0.02 -0.04 1.64 1.52 2b2wA1 LEU 158 HG -0.45 0.08 -0.30 -0.04 1.64 0.92 2b2wA1 LEU 158 HD13 -0.34 -0.02 -0.01 -0.04 0.93 0.52 2b2wA1 LEU 158 HD23 -0.74 0.04 -0.05 -0.04 0.89 0.10 2b2wA1 PRO 159 HA 0.06 0.11 0.46 -0.51 4.44 4.56 2b2wA1 PRO 159 HB2 0.07 -0.09 0.09 -0.04 2.28 2.30 2b2wA1 PRO 159 HB3 0.05 0.09 0.12 -0.04 2.02 2.23 2b2wA1 PRO 159 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 2b2wA1 PRO 159 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 2b2wA1 PRO 159 HD2 -0.05 0.12 0.22 -0.04 3.68 3.93 2b2wA1 PRO 159 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 2b2wA1 TYR 160 H 0.32 0.17 0.17 -0.55 8.29 8.40 2b2wA1 TYR 160 HA -0.05 0.11 0.42 -0.75 4.56 4.30 2b2wA1 TYR 160 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.12 2b2wA1 TYR 160 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 2b2wA1 TYR 160 HD2 -0.02 -0.03 0.06 -0.04 7.15 7.12 2b2wA1 TYR 160 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 2b2wA1 SER 161 H 0.09 0.04 -0.43 -0.55 8.46 7.61 2b2wA1 SER 161 HA 0.09 0.12 0.48 -0.75 4.49 4.42 2b2wA1 SER 161 HB2 0.05 0.04 0.10 -0.04 3.95 4.10 2b2wA1 SER 161 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 2b2wA1 GLU 162 H 0.02 0.45 -0.46 -0.55 8.60 8.07 2b2wA1 GLU 162 HA 0.05 0.17 0.81 -0.75 4.29 4.57 2b2wA1 GLU 162 HB2 0.06 0.07 -0.05 -0.04 2.09 2.13 2b2wA1 GLU 162 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 2b2wA1 GLU 162 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.18 2b2wA1 GLU 162 HG3 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2b2wA1 CYS 163 H -0.06 0.27 -0.19 -0.55 8.50 7.98 2b2wA1 CYS 163 HA -0.35 0.17 0.57 -0.75 4.58 4.22 2b2wA1 CYS 163 HB2 -0.34 0.02 0.03 -0.04 2.97 2.64 2b2wA1 CYS 163 HB3 -1.40 -0.08 -0.07 -0.04 2.97 1.38 2b2wA1 SER 164 H -0.48 0.31 0.33 -0.55 8.46 8.07 2b2wA1 SER 164 HA 0.03 0.11 0.67 -0.75 4.49 4.54 2b2wA1 SER 164 HB2 0.18 0.02 0.05 -0.04 3.95 4.15 2b2wA1 SER 164 HB3 0.16 0.17 -0.17 -0.04 3.93 4.05 2b2wA1 TRP 165 H 0.37 0.15 0.15 -0.55 7.97 8.09 2b2wA1 TRP 165 HA 0.16 0.21 0.58 -0.75 4.62 4.81 2b2wA1 TRP 165 HB2 0.07 0.01 0.10 -0.04 3.23 3.37 2b2wA1 TRP 165 HB3 0.06 -0.04 -0.07 -0.04 3.23 3.13 2b2wA1 TRP 165 HD1 0.14 0.03 -0.00 -0.04 7.22 7.35 2b2wA1 TRP 165 HE1 -0.25 0.05 -0.08 -0.04 10.20 9.87 2b2wA1 TRP 165 HE3 0.05 -0.06 -0.45 -0.04 7.59 7.09 2b2wA1 TRP 165 HZ2 -0.28 0.05 -0.13 -0.04 7.44 7.04 2b2wA1 TRP 165 HZ3 -0.01 0.00 -0.42 -0.04 7.13 6.65 2b2wA1 TRP 165 HH2 -0.09 0.12 -0.33 -0.04 7.19 6.84 2b2wA1 GLU 166 H 0.26 0.57 0.41 -0.55 8.60 9.29 2b2wA1 GLU 166 HA 0.22 0.15 0.91 -0.75 4.29 4.81 2b2wA1 GLU 166 HB2 0.15 0.01 0.06 -0.04 2.09 2.27 2b2wA1 GLU 166 HB3 0.21 -0.04 0.06 -0.04 1.99 2.17 2b2wA1 GLU 166 HG2 0.22 0.13 -0.53 -0.04 2.34 2.13 2b2wA1 GLU 166 HG3 0.44 -0.02 -0.08 -0.04 2.34 2.64 2b2wA1 ASP 167 H 0.14 0.18 0.14 -0.55 8.40 8.31 2b2wA1 ASP 167 HA 0.08 0.03 0.43 -0.75 4.63 4.42 2b2wA1 ASP 167 HB2 0.06 0.11 0.15 -0.04 2.71 2.98 2b2wA1 ASP 167 HB3 0.04 0.00 0.16 -0.04 2.70 2.87 2b2wA1 GLY 168 H 0.06 0.14 0.11 -0.55 8.43 8.19 2b2wA1 GLY 168 HA2 0.32 0.09 0.43 -0.51 4.01 4.34 2b2wA1 GLY 168 HA3 0.14 0.28 0.32 -0.51 4.01 4.24 2b2wA1 ALA 169 H -0.27 0.05 -0.09 -0.55 8.40 7.55 2b2wA1 ALA 169 HA -1.31 0.13 0.35 -0.75 4.34 2.76 2b2wA1 ALA 169 HB3 -0.31 0.01 0.03 -0.04 1.41 1.10 2b2wA1 LEU 170 H -0.09 0.01 -0.36 -0.55 8.37 7.39 2b2wA1 LEU 170 HA -0.07 0.09 0.32 -0.75 4.35 3.94 2b2wA1 LEU 170 HB2 -0.10 -0.06 0.06 -0.04 1.64 1.49 2b2wA1 LEU 170 HB3 -0.03 0.10 0.08 -0.04 1.64 1.75 2b2wA1 LEU 170 HG -0.42 0.02 -0.02 -0.04 1.64 1.17 2b2wA1 LEU 170 HD13 -0.67 -0.01 -0.02 -0.04 0.93 0.19 2b2wA1 LEU 170 HD23 -0.06 0.00 -0.32 -0.04 0.89 0.47 2b2wA1 ILE 171 H 0.07 0.44 -0.10 -0.55 8.25 8.11 2b2wA1 ILE 171 HA 0.31 0.03 0.37 -0.75 4.18 4.14 2b2wA1 ILE 171 HB 0.20 0.12 0.06 -0.04 1.89 2.22 2b2wA1 ILE 171 HG12 0.15 0.11 -0.03 -0.04 1.49 1.68 2b2wA1 ILE 171 HG13 0.13 -0.00 -0.07 -0.04 1.21 1.23 2b2wA1 ILE 171 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.78 2b2wA1 ILE 171 HD13 0.14 -0.01 -0.04 -0.04 0.88 0.93 2b2wA1 SER 172 H 0.04 0.58 -0.25 -0.55 8.46 8.28 2b2wA1 SER 172 HA 0.08 -0.05 0.29 -0.75 4.49 4.05 2b2wA1 SER 172 HB2 0.20 -0.04 0.03 -0.04 3.95 4.10 2b2wA1 SER 172 HB3 0.25 0.02 0.05 -0.04 3.93 4.20 2b2wA1 LYS 173 H -0.02 0.43 -0.27 -0.55 8.42 8.01 2b2wA1 LYS 173 HA -0.00 0.03 0.38 -0.75 4.32 3.98 2b2wA1 LYS 173 HB2 -0.01 0.17 0.14 -0.04 1.87 2.13 2b2wA1 LYS 173 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2b2wA1 LYS 173 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2b2wA1 LYS 173 HG3 -0.03 0.19 0.08 -0.04 1.46 1.65 2b2wA1 LYS 173 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 2b2wA1 LYS 173 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2b2wA1 LYS 173 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2b2wA1 LYS 173 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 2b2wA1 LYS 174 H -0.14 0.17 -0.38 -0.55 8.42 7.52 2b2wA1 LYS 174 HA -0.25 0.24 1.03 -0.75 4.32 4.59 2b2wA1 LYS 174 HB2 -0.28 0.03 -0.14 -0.04 1.87 1.43 2b2wA1 LYS 174 HB3 -0.86 -0.00 0.03 -0.04 1.79 0.92 2b2wA1 LYS 174 HG2 -1.33 -0.04 -0.07 -0.04 1.46 -0.03 2b2wA1 LYS 174 HG3 -0.37 0.02 0.11 -0.04 1.46 1.17 2b2wA1 LYS 174 HD2 -0.13 0.01 -0.03 -0.04 1.69 1.50 2b2wA1 LYS 174 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.36 2b2wA1 LYS 174 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 2b2wA1 LYS 174 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 2b2wA1 PHE 175 H -0.09 0.75 0.22 -0.55 8.34 8.66 2b2wA1 PHE 175 HA -0.01 0.19 1.02 -0.75 4.62 5.06 2b2wA1 PHE 175 HB2 -0.07 0.07 0.13 -0.04 3.15 3.24 2b2wA1 PHE 175 HB3 -0.08 -0.10 0.19 -0.04 3.06 3.03 2b2wA1 PHE 175 HD2 0.00 0.03 0.08 -0.04 7.28 7.35 2b2wA1 PHE 175 HE2 0.09 0.04 0.03 -0.04 7.38 7.50 2b2wA1 PHE 175 HZ 0.14 0.18 0.09 -0.04 7.32 7.69 2b2wA1 GLN 176 H -0.00 0.34 -0.18 -0.55 8.47 8.09 2b2wA1 GLN 176 HA 0.05 0.03 0.37 -0.75 4.36 4.05 2b2wA1 GLN 176 HB2 0.04 0.28 0.15 -0.04 2.15 2.59 2b2wA1 GLN 176 HB3 0.02 0.00 0.04 -0.04 2.02 2.05 2b2wA1 GLN 176 HG2 0.04 0.05 -0.00 -0.04 2.40 2.44 2b2wA1 GLN 176 HG3 0.04 -0.04 -0.09 -0.04 2.39 2.26 2b2wA1 GLN 176 HE21 0.08 0.03 -0.02 -0.04 6.97 7.02 2b2wA1 GLN 176 HE22 0.06 -0.05 0.05 -0.04 7.69 7.70 2b2wA1 ALA 177 H 0.04 0.14 -0.38 -0.55 8.40 7.66 2b2wA1 ALA 177 HA 0.04 0.09 0.41 -0.75 4.34 4.13 2b2wA1 ALA 177 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2b2wA1 CYS 178 H 0.07 0.15 -0.09 -0.55 8.50 8.09 2b2wA1 CYS 178 HA -0.00 0.06 0.36 -0.75 4.58 4.25 2b2wA1 CYS 178 HB2 -0.02 0.12 0.09 -0.04 2.97 3.12 2b2wA1 CYS 178 HB3 -0.13 -0.11 -0.08 -0.04 2.97 2.61 2b2wA1 ILE 179 H -0.01 0.45 -0.35 -0.55 8.25 7.79 2b2wA1 ILE 179 HA -0.15 0.01 0.39 -0.75 4.18 3.68 2b2wA1 ILE 179 HB 0.02 0.12 0.11 -0.04 1.89 2.10 2b2wA1 ILE 179 HG12 -0.88 -0.04 -0.07 -0.04 1.49 0.46 2b2wA1 ILE 179 HG13 -0.19 0.12 -0.12 -0.04 1.21 0.98 2b2wA1 ILE 179 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 2b2wA1 ILE 179 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2b2wA1 ASP 180 H 0.07 0.61 -0.07 -0.55 8.40 8.46 2b2wA1 ASP 180 HA 0.16 -0.00 0.44 -0.75 4.63 4.48 2b2wA1 ASP 180 HB2 0.05 0.08 0.24 -0.04 2.71 3.04 2b2wA1 ASP 180 HB3 0.06 -0.06 0.01 -0.04 2.70 2.67 2b2wA1 GLU 181 H 0.06 0.75 -0.02 -0.55 8.60 8.85 2b2wA1 GLU 181 HA 0.04 0.00 0.42 -0.75 4.29 4.00 2b2wA1 GLU 181 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 2b2wA1 GLU 181 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.97 2b2wA1 GLU 181 HG2 0.02 -0.03 0.01 -0.04 2.34 2.31 2b2wA1 GLU 181 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 2b2wA1 TYR 182 H 0.13 0.45 -0.33 -0.55 8.29 7.99 2b2wA1 TYR 182 HA -0.09 0.07 0.34 -0.75 4.56 4.13 2b2wA1 TYR 182 HB2 -0.16 -0.04 0.10 -0.04 3.06 2.91 2b2wA1 TYR 182 HB3 -0.19 0.16 0.17 -0.04 2.98 3.08 2b2wA1 TYR 182 HD2 -0.65 0.11 -0.12 -0.04 7.15 6.44 2b2wA1 TYR 182 HE2 -0.50 0.09 -0.26 -0.04 6.85 6.13 2b2wA1 PHE 183 H 0.21 0.41 -0.18 -0.55 8.34 8.23 2b2wA1 PHE 183 HA -0.33 -0.03 0.28 -0.75 4.62 3.78 2b2wA1 PHE 183 HB2 -0.02 0.12 0.10 -0.04 3.15 3.31 2b2wA1 PHE 183 HB3 -0.06 -0.07 0.02 -0.04 3.06 2.91 2b2wA1 PHE 183 HD2 0.01 0.17 0.05 -0.04 7.28 7.47 2b2wA1 PHE 183 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.33 2b2wA1 PHE 183 HZ -0.10 -0.00 -0.03 -0.04 7.32 7.15 2b2wA1 SER 184 H 0.08 0.44 -0.30 -0.55 8.46 8.12 2b2wA1 SER 184 HA 0.03 -0.00 0.44 -0.75 4.49 4.21 2b2wA1 SER 184 HB2 0.03 0.08 0.14 -0.04 3.95 4.16 2b2wA1 SER 184 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 2b2wA1 ARG 185 H -0.04 0.58 -0.24 -0.55 8.46 8.21 2b2wA1 ARG 185 HA -0.02 -0.06 0.40 -0.75 4.34 3.91 2b2wA1 ARG 185 HB2 -0.07 0.18 0.06 -0.04 1.90 2.03 2b2wA1 ARG 185 HB3 -0.03 -0.10 0.19 -0.04 1.80 1.82 2b2wA1 ARG 185 HG2 -0.01 -0.13 0.04 -0.04 1.67 1.53 2b2wA1 ARG 185 HG3 -0.01 0.46 0.11 -0.04 1.67 2.18 2b2wA1 ARG 185 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 2b2wA1 ARG 185 HD3 0.00 -0.08 0.03 -0.04 3.22 3.14 2b2wA1 LYS 186 H -0.03 0.03 -2.09 -0.55 8.42 5.78 2b2wA1 LYS 186 HA -0.01 -0.10 0.35 -0.75 4.32 3.80 2b2wA1 LYS 186 HB2 -0.02 -0.07 -0.24 -0.04 1.87 1.49 2b2wA1 LYS 186 HB3 -0.04 0.12 0.32 -0.04 1.79 2.15 2b2wA1 LYS 186 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 2b2wA1 LYS 186 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2b2wA1 LYS 186 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 2b2wA1 LYS 186 HD3 0.00 0.06 0.10 -0.04 1.68 1.81 2b2wA1 LYS 186 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 2b2wA1 LYS 186 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2b2wA1 LYS 187 H 0.00 0.06 0.11 -0.55 8.42 8.04 2b2wA1 LYS 187 HA -0.47 0.01 0.10 -0.75 4.32 3.21 2b2wA1 LYS 187 HB2 0.10 -0.01 0.03 -0.04 1.87 1.95 2b2wA1 LYS 187 HB3 0.34 -0.02 0.07 -0.04 1.79 2.15 2b2wA1 LYS 187 HG2 0.07 0.02 0.10 -0.04 1.46 1.61 2b2wA1 LYS 187 HG3 0.04 0.02 -0.07 -0.04 1.46 1.40 2b2wA1 LYS 187 HD2 0.12 -0.01 -0.00 -0.04 1.69 1.75 2b2wA1 LYS 187 HD3 0.14 -0.00 0.02 -0.04 1.68 1.80 2b2wA1 LYS 187 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 2b2wA1 LYS 187 HE3 0.05 0.01 0.02 -0.04 2.99 3.02