============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 1 0.900 9.583 3.017 10.216 -99.200 -91.000 TRP 2 1.040 5.072 0.718 11.854 -99.200 -91.000 TRP6 2 1.020 3.065 -0.520 11.940 -99.200 -91.000 TYR 4 0.840 1.146 -6.045 12.496 -99.200 -91.000 HIS 7 0.900 14.630 -10.825 10.345 -99.200 -91.000 HIS 12 0.900 12.850 -6.928 15.763 -99.200 -91.000 TRP 13 1.040 6.090 -2.848 16.105 -99.200 -91.000 TRP6 13 1.020 3.812 -3.187 16.495 -99.200 -91.000 HIS 14 0.900 12.553 -2.533 22.378 -99.200 -91.000 PHE 17 1.000 7.255 4.038 16.271 -99.200 -91.000 HIS 33 0.900 -13.647 -15.925 36.792 -99.200 -91.000 TYR 37 0.840 -22.716 -3.625 37.731 -99.200 -91.000 TYR 48 0.840 -21.364 4.234 14.728 -99.200 -91.000 HIS 61 0.900 -0.967 -0.448 9.275 -99.200 -91.000 PHE 63 1.000 -10.313 -4.282 5.222 -99.200 -91.000 PHE 67 1.000 -17.371 5.450 8.386 -99.200 -91.000 TYR 85 0.840 -14.470 10.512 23.223 -99.200 -91.000 PHE 90 1.000 -15.565 -0.123 9.048 -99.200 -91.000 HIS 91 0.900 -8.030 -0.321 12.631 -99.200 -91.000 PHE 92 1.000 -13.243 -5.656 9.840 -99.200 -91.000 HIS 93 0.900 -5.629 -4.764 14.459 -99.200 -91.000 TRP 94 1.040 -6.771 -10.557 8.325 -99.200 -91.000 TRP6 94 1.020 -6.890 -8.267 7.795 -99.200 -91.000 HIS 104 0.900 -8.386 -5.255 23.474 -99.200 -91.000 TYR 111 0.840 -13.875 -14.161 20.711 -99.200 -91.000 HIS 116 0.900 -8.924 -2.667 17.225 -99.200 -91.000 HIS 119 0.900 -16.055 5.848 17.624 -99.200 -91.000 TRP 120 1.040 -11.847 12.931 15.482 -99.200 -91.000 TRP6 120 1.020 -12.312 15.229 15.765 -99.200 -91.000 TYR 124 0.840 -8.999 17.161 23.927 -99.200 -91.000 PHE 127 1.000 -6.513 10.637 14.851 -99.200 -91.000 PHE 143 1.000 -13.024 -9.741 21.733 -99.200 -91.000 PHE 172 1.000 -16.910 0.345 1.316 -99.200 -91.000 PHE 175 1.000 -20.125 -0.850 5.601 -99.200 -91.000 TYR 187 0.840 -19.622 -0.238 28.401 -99.200 -91.000 TRP 188 1.040 -15.333 -7.184 30.173 -99.200 -91.000 TRP6 188 1.020 -15.701 -8.691 28.367 -99.200 -91.000 TYR 190 0.840 -7.939 -1.806 28.135 -99.200 -91.000 TRP 205 1.040 -8.173 0.175 23.818 -99.200 -91.000 TRP6 205 1.020 -8.764 -0.699 21.668 -99.200 -91.000 PHE 222 1.000 -11.828 -9.442 6.775 -99.200 -91.000 PHE 227 1.000 1.256 -7.838 6.351 -99.200 -91.000 TRP 241 1.040 -2.568 -11.705 15.473 -99.200 -91.000 TRP6 241 1.020 -1.470 -12.671 17.375 -99.200 -91.000 PHE 256 1.000 -20.593 -7.928 31.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bv3A1 HIS 4 HA 0.04 -0.07 0.09 -0.75 4.63 3.95 1bv3A1 HIS 4 HB2 -0.05 -0.03 0.06 -0.04 3.26 3.19 1bv3A1 HIS 4 HB3 -0.18 0.08 0.09 -0.04 3.20 3.15 1bv3A1 HIS 4 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 1bv3A1 HIS 4 HE1 0.09 0.02 -0.01 -0.04 7.75 7.81 1bv3A1 TRP 5 H 0.43 0.02 0.08 -0.55 7.97 7.96 1bv3A1 TRP 5 HA 0.16 0.12 0.59 -0.75 4.62 4.74 1bv3A1 TRP 5 HB2 -0.28 0.07 0.10 -0.04 3.23 3.08 1bv3A1 TRP 5 HB3 0.04 -0.05 0.10 -0.04 3.23 3.27 1bv3A1 TRP 5 HD1 -0.42 -0.03 0.03 -0.04 7.22 6.76 1bv3A1 TRP 5 HE1 -0.36 -0.00 -0.04 -0.04 10.20 9.76 1bv3A1 TRP 5 HE3 -0.34 0.16 -0.17 -0.04 7.59 7.20 1bv3A1 TRP 5 HZ2 -0.50 0.00 -0.05 -0.04 7.44 6.85 1bv3A1 TRP 5 HZ3 -0.58 0.03 -0.09 -0.04 7.13 6.45 1bv3A1 TRP 5 HH2 -1.01 -0.05 -0.04 -0.04 7.19 6.06 1bv3A1 GLY 6 H 0.53 0.70 0.31 -0.55 8.43 9.41 1bv3A1 GLY 6 HA2 -0.35 0.11 0.39 -0.51 4.01 3.65 1bv3A1 GLY 6 HA3 -0.19 -0.03 0.36 -0.51 4.01 3.64 1bv3A1 TYR 7 H -0.14 0.15 0.11 -0.55 8.29 7.86 1bv3A1 TYR 7 HA 0.03 0.22 0.97 -0.75 4.56 5.02 1bv3A1 TYR 7 HB2 -0.10 -0.00 0.15 -0.04 3.06 3.06 1bv3A1 TYR 7 HB3 -0.09 0.14 0.34 -0.04 2.98 3.33 1bv3A1 TYR 7 HD2 -0.06 0.03 0.01 -0.04 7.15 7.09 1bv3A1 TYR 7 HE2 0.36 -0.01 -0.22 -0.04 6.85 6.94 1bv3A1 GLY 8 H -0.03 0.05 -0.20 -0.55 8.43 7.71 1bv3A1 GLY 8 HA2 -0.01 0.22 0.59 -0.51 4.01 4.30 1bv3A1 GLY 8 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.72 1bv3A1 LYS 9 H -0.03 0.16 0.17 -0.55 8.42 8.16 1bv3A1 LYS 9 HA -0.09 0.11 0.24 -0.75 4.32 3.82 1bv3A1 LYS 9 HB2 -0.10 0.03 0.13 -0.04 1.87 1.89 1bv3A1 LYS 9 HB3 -0.15 -0.05 0.19 -0.04 1.79 1.73 1bv3A1 LYS 9 HG2 -0.30 -0.01 -0.01 -0.04 1.46 1.10 1bv3A1 LYS 9 HG3 -0.73 0.04 -0.26 -0.04 1.46 0.47 1bv3A1 LYS 9 HD2 -0.11 0.00 0.04 -0.04 1.69 1.59 1bv3A1 LYS 9 HD3 -0.11 -0.01 0.00 -0.04 1.68 1.53 1bv3A1 LYS 9 HE2 -0.08 -0.00 0.00 -0.04 2.99 2.87 1bv3A1 LYS 9 HE3 -0.16 0.01 -0.04 -0.04 2.99 2.76 1bv3A1 HIS 10 H -0.03 -0.02 -0.16 -0.55 8.41 7.66 1bv3A1 HIS 10 HA -0.11 0.23 0.57 -0.75 4.63 4.57 1bv3A1 HIS 10 HB2 -0.07 -0.03 0.01 -0.04 3.26 3.14 1bv3A1 HIS 10 HB3 -0.14 0.07 0.01 -0.04 3.20 3.11 1bv3A1 HIS 10 HD2 -0.00 0.05 -0.01 -0.04 6.97 6.96 1bv3A1 HIS 10 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1bv3A1 ASN 11 H -0.02 -0.03 -0.33 -0.55 8.53 7.61 1bv3A1 ASN 11 HA -0.10 0.24 0.71 -0.75 4.76 4.85 1bv3A1 ASN 11 HB2 0.14 0.07 0.21 -0.04 2.88 3.27 1bv3A1 ASN 11 HB3 0.00 0.07 -0.13 -0.04 2.79 2.69 1bv3A1 ASN 11 HD21 -0.09 -0.10 -0.10 -0.04 7.03 6.70 1bv3A1 ASN 11 HD22 -0.03 0.50 -0.06 -0.04 7.74 8.11 1bv3A1 GLY 12 H 0.13 0.24 -0.23 -0.55 8.43 8.02 1bv3A1 GLY 12 HA2 -0.02 0.46 0.25 -0.51 4.01 4.20 1bv3A1 GLY 12 HA3 -0.12 0.12 0.18 -0.51 4.01 3.69 1bv3A1 PRO 13 HA -2.85 0.05 0.36 -0.51 4.44 1.48 1bv3A1 PRO 13 HB2 -0.54 -0.00 0.01 -0.04 2.28 1.71 1bv3A1 PRO 13 HB3 -0.95 0.09 0.11 -0.04 2.02 1.23 1bv3A1 PRO 13 HG2 -0.46 0.10 0.17 -0.04 2.03 1.80 1bv3A1 PRO 13 HG3 -1.00 0.09 0.12 -0.04 2.03 1.20 1bv3A1 PRO 13 HD2 -0.35 0.09 0.23 -0.04 3.68 3.61 1bv3A1 PRO 13 HD3 -0.53 0.30 0.34 -0.04 3.65 3.72 1bv3A1 GLU 14 H -0.31 0.12 -0.26 -0.55 8.60 7.60 1bv3A1 HIS 15 H -0.06 0.74 -0.25 -0.55 8.41 8.30 1bv3A1 HIS 15 HA 0.05 0.11 0.71 -0.75 4.63 4.75 1bv3A1 HIS 15 HB2 0.09 0.20 -0.22 -0.04 3.26 3.29 1bv3A1 HIS 15 HB3 0.10 -0.05 -0.09 -0.04 3.20 3.11 1bv3A1 HIS 15 HD2 -0.06 -0.18 -0.27 -0.04 6.97 6.42 1bv3A1 HIS 15 HE1 0.04 -0.08 -0.00 -0.04 7.75 7.67 1bv3A1 TRP 16 H 0.09 0.30 -0.20 -0.55 7.97 7.61 1bv3A1 TRP 16 HA 0.15 0.03 0.30 -0.75 4.62 4.35 1bv3A1 TRP 16 HB2 0.03 0.14 0.04 -0.04 3.23 3.39 1bv3A1 TRP 16 HB3 0.02 -0.05 -0.03 -0.04 3.23 3.12 1bv3A1 TRP 16 HD1 0.15 -0.04 -0.14 -0.04 7.22 7.14 1bv3A1 TRP 16 HE1 0.13 0.21 0.15 -0.04 10.20 10.65 1bv3A1 TRP 16 HE3 -0.16 0.02 -0.05 -0.04 7.59 7.36 1bv3A1 TRP 16 HZ2 -0.61 0.09 -0.01 -0.04 7.44 6.87 1bv3A1 TRP 16 HZ3 -0.13 0.18 -0.00 -0.04 7.13 7.14 1bv3A1 TRP 16 HH2 -0.06 0.03 0.01 -0.04 7.19 7.12 1bv3A1 HIS 17 H 0.35 0.18 -0.52 -0.55 8.41 7.88 1bv3A1 HIS 17 HA 0.17 0.24 0.14 -0.75 4.63 4.43 1bv3A1 HIS 17 HB2 0.07 -0.01 -0.05 -0.04 3.26 3.22 1bv3A1 HIS 17 HB3 0.08 0.05 -0.07 -0.04 3.20 3.21 1bv3A1 HIS 17 HD2 0.01 0.13 -0.18 -0.04 6.97 6.89 1bv3A1 HIS 17 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 1bv3A1 LYS 18 H -0.42 0.43 -0.41 -0.55 8.42 7.46 1bv3A1 LYS 18 HA -0.20 0.02 0.36 -0.75 4.32 3.75 1bv3A1 LYS 18 HB2 -0.10 0.18 0.10 -0.04 1.87 2.01 1bv3A1 LYS 18 HB3 -0.09 -0.04 -0.02 -0.04 1.79 1.60 1bv3A1 LYS 18 HG2 -0.17 -0.04 0.02 -0.04 1.46 1.23 1bv3A1 LYS 18 HG3 -0.70 -0.02 0.01 -0.04 1.46 0.71 1bv3A1 LYS 18 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1bv3A1 LYS 18 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1bv3A1 LYS 18 HE2 0.08 -0.01 0.08 -0.04 2.99 3.10 1bv3A1 LYS 18 HE3 0.10 0.18 0.09 -0.04 2.99 3.31 1bv3A1 ASP 19 H -0.02 0.26 -0.22 -0.55 8.40 7.87 1bv3A1 ASP 19 HA -0.23 0.15 0.79 -0.75 4.63 4.58 1bv3A1 ASP 19 HB2 -0.31 0.05 0.03 -0.04 2.71 2.43 1bv3A1 ASP 19 HB3 -0.88 -0.05 0.02 -0.04 2.70 1.75 1bv3A1 PHE 20 H 0.09 0.47 -0.19 -0.55 8.34 8.16 1bv3A1 PHE 20 HA -0.02 0.17 0.83 -0.75 4.62 4.85 1bv3A1 PHE 20 HB2 -0.06 0.00 0.08 -0.04 3.15 3.13 1bv3A1 PHE 20 HB3 -0.08 0.02 0.04 -0.04 3.06 2.99 1bv3A1 PHE 20 HD2 -0.13 0.10 0.02 -0.04 7.28 7.22 1bv3A1 PHE 20 HE2 -0.18 -0.01 -0.03 -0.04 7.38 7.12 1bv3A1 PHE 20 HZ -0.18 -0.00 -0.05 -0.04 7.32 7.05 1bv3A1 PRO 21 HA 0.14 0.18 0.43 -0.51 4.44 4.67 1bv3A1 PRO 21 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.21 1bv3A1 PRO 21 HB3 0.07 0.03 0.08 -0.04 2.02 2.15 1bv3A1 PRO 21 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1bv3A1 PRO 21 HG3 0.02 0.13 -0.00 -0.04 2.03 2.13 1bv3A1 PRO 21 HD2 0.02 0.08 0.11 -0.04 3.68 3.85 1bv3A1 PRO 21 HD3 -0.04 0.25 -0.47 -0.04 3.65 3.35 1bv3A1 ILE 22 H 0.11 0.12 -0.45 -0.55 8.25 7.48 1bv3A1 ILE 22 HA 0.06 0.04 0.35 -0.75 4.18 3.87 1bv3A1 ILE 22 HB 0.05 -0.02 0.02 -0.04 1.89 1.90 1bv3A1 ILE 22 HG12 0.04 0.01 0.05 -0.04 1.49 1.55 1bv3A1 ILE 22 HG13 0.04 -0.07 0.07 -0.04 1.21 1.21 1bv3A1 ILE 22 HG23 0.05 0.03 -0.27 -0.04 0.93 0.69 1bv3A1 ILE 22 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1bv3A1 ALA 23 H 0.15 0.62 -0.45 -0.55 8.40 8.18 1bv3A1 ALA 23 HA 0.11 0.06 0.33 -0.75 4.34 4.09 1bv3A1 ALA 23 HB3 0.23 -0.01 -0.05 -0.04 1.41 1.53 1bv3A1 LYS 24 H 0.08 0.41 -0.52 -0.55 8.42 7.85 1bv3A1 LYS 24 HA 0.03 0.21 0.80 -0.75 4.32 4.59 1bv3A1 LYS 24 HB2 0.03 0.07 0.08 -0.04 1.87 2.01 1bv3A1 LYS 24 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 1bv3A1 LYS 24 HG2 -0.06 0.03 -0.04 -0.04 1.46 1.35 1bv3A1 LYS 24 HG3 0.02 -0.06 -0.17 -0.04 1.46 1.20 1bv3A1 LYS 24 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1bv3A1 LYS 24 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1bv3A1 LYS 24 HE2 -0.63 -0.02 -0.05 -0.04 2.99 2.24 1bv3A1 LYS 24 HE3 -0.23 -0.04 -0.02 -0.04 2.99 2.66 1bv3A1 GLY 25 H 0.06 0.62 -0.35 -0.55 8.43 8.21 1bv3A1 GLY 25 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 1bv3A1 GLY 25 HA3 0.04 -0.00 0.32 -0.51 4.01 3.86 1bv3A1 GLU 26 H 0.04 0.07 0.15 -0.55 8.60 8.32 1bv3A1 GLU 26 HA 0.03 0.13 0.40 -0.75 4.29 4.10 1bv3A1 GLU 26 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 1bv3A1 GLU 26 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 1bv3A1 GLU 26 HG2 0.03 -0.04 0.08 -0.04 2.34 2.36 1bv3A1 GLU 26 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1bv3A1 ARG 27 H 0.06 0.00 -0.17 -0.55 8.46 7.80 1bv3A1 ARG 27 HA 0.11 0.35 0.81 -0.75 4.34 4.85 1bv3A1 ARG 27 HB2 0.12 0.17 0.03 -0.04 1.90 2.19 1bv3A1 ARG 27 HB3 0.08 -0.03 -0.16 -0.04 1.80 1.65 1bv3A1 ARG 27 HG2 0.06 -0.12 0.01 -0.04 1.67 1.58 1bv3A1 ARG 27 HG3 0.08 -0.02 -0.01 -0.04 1.67 1.69 1bv3A1 ARG 27 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.18 1bv3A1 ARG 27 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 1bv3A1 GLN 28 H 0.08 0.24 -0.29 -0.55 8.47 7.96 1bv3A1 GLN 28 HA 0.12 0.04 0.27 -0.75 4.36 4.04 1bv3A1 GLN 28 HB2 0.06 0.05 -0.08 -0.04 2.15 2.13 1bv3A1 GLN 28 HB3 0.08 0.10 -0.07 -0.04 2.02 2.09 1bv3A1 GLN 28 HG2 0.07 -0.29 -0.28 -0.04 2.40 1.86 1bv3A1 GLN 28 HG3 0.06 0.15 -0.18 -0.04 2.39 2.38 1bv3A1 GLN 28 HE21 0.05 0.31 -0.09 -0.04 6.97 7.20 1bv3A1 GLN 28 HE22 0.06 -0.24 -0.22 -0.04 7.69 7.25 1bv3A1 SER 29 H 0.14 0.21 0.09 -0.55 8.46 8.35 1bv3A1 SER 29 HA 0.03 0.19 0.61 -0.75 4.49 4.56 1bv3A1 SER 29 HB2 0.30 0.17 -0.14 -0.04 3.95 4.24 1bv3A1 SER 29 HB3 -0.23 -0.11 -0.04 -0.04 3.93 3.51 1bv3A1 PRO 30 HA -0.50 0.01 0.22 -0.51 4.44 3.67 1bv3A1 PRO 30 HB2 -0.81 0.03 -0.31 -0.04 2.28 1.15 1bv3A1 PRO 30 HB3 -0.79 -0.10 -0.10 -0.04 2.02 0.98 1bv3A1 PRO 30 HG2 -0.12 0.00 -0.36 -0.04 2.03 1.52 1bv3A1 PRO 30 HG3 -0.06 0.08 -0.07 -0.04 2.03 1.94 1bv3A1 PRO 30 HD2 -0.00 0.33 0.04 -0.04 3.68 4.00 1bv3A1 PRO 30 HD3 0.00 0.02 0.18 -0.04 3.65 3.81 1bv3A1 VAL 31 H -0.38 0.13 0.12 -0.55 8.24 7.56 1bv3A1 VAL 31 HA -0.14 0.25 0.76 -0.75 4.13 4.25 1bv3A1 VAL 31 HB -0.22 -0.03 0.08 -0.04 2.12 1.91 1bv3A1 VAL 31 HG13 -0.16 0.07 -0.21 -0.04 0.97 0.62 1bv3A1 VAL 31 HG23 -0.56 -0.05 -0.27 -0.04 0.95 0.03 1bv3A1 ASP 32 H -0.12 0.20 0.11 -0.55 8.40 8.04 1bv3A1 ASP 32 HA -0.09 0.07 0.82 -0.75 4.63 4.67 1bv3A1 ASP 32 HB2 -0.08 0.07 -0.02 -0.04 2.71 2.63 1bv3A1 ASP 32 HB3 -0.09 0.03 0.03 -0.04 2.70 2.62 1bv3A1 ILE 33 H -0.17 0.79 0.29 -0.55 8.25 8.61 1bv3A1 ILE 33 HA -0.31 0.16 0.61 -0.75 4.18 3.88 1bv3A1 ILE 33 HB -0.55 0.03 0.28 -0.04 1.89 1.61 1bv3A1 ILE 33 HG12 -0.35 0.03 -0.13 -0.04 1.49 1.01 1bv3A1 ILE 33 HG13 -0.17 0.01 -0.14 -0.04 1.21 0.87 1bv3A1 ILE 33 HG23 -1.33 -0.01 -0.17 -0.04 0.93 -0.62 1bv3A1 ILE 33 HD13 -0.22 0.00 -0.08 -0.04 0.88 0.53 1bv3A1 ASP 34 H -0.18 0.35 0.15 -0.55 8.40 8.18 1bv3A1 ASP 34 HA -0.10 -0.01 0.67 -0.75 4.63 4.44 1bv3A1 ASP 34 HB2 -0.06 0.06 0.05 -0.04 2.71 2.71 1bv3A1 ASP 34 HB3 -0.07 0.10 0.20 -0.04 2.70 2.89 1bv3A1 THR 35 H -0.15 0.19 0.16 -0.55 8.28 7.94 1bv3A1 THR 35 HA -0.05 0.11 0.17 -0.75 4.39 3.87 1bv3A1 THR 35 HB 0.09 0.07 0.10 -0.04 4.32 4.54 1bv3A1 THR 35 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1bv3A1 HIS 36 H -0.10 -0.01 -0.34 -0.55 8.41 7.41 1bv3A1 HIS 36 HA 0.03 0.23 0.77 -0.75 4.63 4.91 1bv3A1 HIS 36 HB2 0.00 -0.04 -0.10 -0.04 3.26 3.08 1bv3A1 HIS 36 HB3 0.01 0.05 0.09 -0.04 3.20 3.31 1bv3A1 HIS 36 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.89 1bv3A1 HIS 36 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1bv3A1 THR 37 H 0.00 0.23 -0.24 -0.55 8.28 7.73 1bv3A1 THR 37 HA 0.04 0.21 0.63 -0.75 4.39 4.51 1bv3A1 THR 37 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 1bv3A1 THR 37 HG23 0.00 -0.00 0.06 -0.04 1.22 1.24 1bv3A1 ALA 38 H -0.00 0.04 0.06 -0.55 8.40 7.96 1bv3A1 ALA 38 HA 0.04 0.17 0.52 -0.75 4.34 4.31 1bv3A1 ALA 38 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.44 1bv3A1 LYS 39 H 0.06 0.43 0.33 -0.55 8.42 8.68 1bv3A1 LYS 39 HA 0.04 0.13 0.85 -0.75 4.32 4.59 1bv3A1 LYS 39 HB2 0.03 0.05 0.00 -0.04 1.87 1.91 1bv3A1 LYS 39 HB3 0.01 -0.03 0.01 -0.04 1.79 1.75 1bv3A1 LYS 39 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 1bv3A1 LYS 39 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 1bv3A1 LYS 39 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 1bv3A1 LYS 39 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1bv3A1 LYS 39 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1bv3A1 LYS 39 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1bv3A1 TYR 40 H 0.10 0.12 0.14 -0.55 8.29 8.11 1bv3A1 TYR 40 HA -0.17 0.16 0.45 -0.75 4.56 4.24 1bv3A1 TYR 40 HB2 -0.16 0.12 0.03 -0.04 3.06 3.01 1bv3A1 TYR 40 HB3 -0.07 -0.05 0.09 -0.04 2.98 2.91 1bv3A1 TYR 40 HD2 -0.12 0.01 -0.37 -0.04 7.15 6.63 1bv3A1 TYR 40 HE2 -0.05 0.08 -0.23 -0.04 6.85 6.61 1bv3A1 ASP 41 H -0.51 0.53 0.21 -0.55 8.40 8.08 1bv3A1 ASP 41 HA -0.30 0.19 0.90 -0.75 4.63 4.66 1bv3A1 ASP 41 HB2 -0.11 0.09 -0.05 -0.04 2.71 2.60 1bv3A1 ASP 41 HB3 -0.16 0.03 0.16 -0.04 2.70 2.69 1bv3A1 PRO 42 HA -0.39 0.13 0.45 -0.51 4.44 4.13 1bv3A1 PRO 42 HB2 -0.03 0.03 0.04 -0.04 2.28 2.27 1bv3A1 PRO 42 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 1bv3A1 PRO 42 HG2 -0.09 0.04 0.01 -0.04 2.03 1.94 1bv3A1 PRO 42 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 1bv3A1 PRO 42 HD2 -0.20 0.10 0.24 -0.04 3.68 3.78 1bv3A1 PRO 42 HD3 -0.35 0.25 0.03 -0.04 3.65 3.53 1bv3A1 SER 43 H -0.17 -0.00 -0.52 -0.55 8.46 7.22 1bv3A1 SER 43 HA -0.05 0.12 0.38 -0.75 4.49 4.19 1bv3A1 SER 43 HB2 -0.03 0.00 0.03 -0.04 3.95 3.91 1bv3A1 SER 43 HB3 -0.06 -0.05 0.01 -0.04 3.93 3.78 1bv3A1 LEU 44 H -0.13 0.23 -0.46 -0.55 8.37 7.46 1bv3A1 LEU 44 HA 0.01 0.09 0.52 -0.75 4.35 4.21 1bv3A1 LEU 44 HB2 -0.11 0.16 0.10 -0.04 1.64 1.74 1bv3A1 LEU 44 HB3 0.06 0.02 -0.13 -0.04 1.64 1.55 1bv3A1 LEU 44 HG -0.04 -0.11 -0.07 -0.04 1.64 1.38 1bv3A1 LEU 44 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.66 1bv3A1 LEU 44 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1bv3A1 LYS 45 H 0.05 0.27 0.11 -0.55 8.42 8.30 1bv3A1 LYS 45 HA 0.03 0.17 0.77 -0.75 4.32 4.54 1bv3A1 LYS 45 HB2 0.02 -0.05 0.14 -0.04 1.87 1.93 1bv3A1 LYS 45 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1bv3A1 LYS 45 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1bv3A1 LYS 45 HG3 0.01 0.09 0.00 -0.04 1.46 1.52 1bv3A1 LYS 45 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1bv3A1 LYS 45 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.59 1bv3A1 LYS 45 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 1bv3A1 LYS 45 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1bv3A1 PRO 46 HA 0.13 0.04 0.51 -0.51 4.44 4.61 1bv3A1 PRO 46 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 1bv3A1 PRO 46 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 1bv3A1 PRO 46 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1bv3A1 PRO 46 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1bv3A1 PRO 46 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 1bv3A1 PRO 46 HD3 0.03 0.22 0.24 -0.04 3.65 4.09 1bv3A1 LEU 47 H 0.09 0.11 0.17 -0.55 8.37 8.20 1bv3A1 LEU 47 HA -0.12 0.12 0.51 -0.75 4.35 4.11 1bv3A1 LEU 47 HB2 -0.05 -0.04 0.10 -0.04 1.64 1.61 1bv3A1 LEU 47 HB3 -0.15 -0.02 -0.30 -0.04 1.64 1.13 1bv3A1 LEU 47 HG -0.51 -0.00 0.00 -0.04 1.64 1.08 1bv3A1 LEU 47 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.60 1bv3A1 LEU 47 HD23 -0.34 0.01 -0.16 -0.04 0.89 0.37 1bv3A1 SER 48 H -0.12 0.75 0.19 -0.55 8.46 8.74 1bv3A1 SER 48 HA -0.09 0.14 0.83 -0.75 4.49 4.62 1bv3A1 SER 48 HB2 -0.06 0.04 -0.15 -0.04 3.95 3.74 1bv3A1 SER 48 HB3 -0.08 -0.09 0.05 -0.04 3.93 3.77 1bv3A1 VAL 49 H -0.15 0.24 0.06 -0.55 8.24 7.83 1bv3A1 VAL 49 HA -0.33 0.19 0.85 -0.75 4.13 4.08 1bv3A1 VAL 49 HB -0.30 -0.01 0.14 -0.04 2.12 1.91 1bv3A1 VAL 49 HG13 -1.00 -0.01 -0.11 -0.04 0.97 -0.20 1bv3A1 VAL 49 HG23 -0.24 0.02 -0.16 -0.04 0.95 0.53 1bv3A1 SER 50 H -0.13 0.91 0.19 -0.55 8.46 8.88 1bv3A1 SER 50 HA -0.06 0.22 1.16 -0.75 4.49 5.06 1bv3A1 SER 50 HB2 0.01 -0.06 0.20 -0.04 3.95 4.06 1bv3A1 SER 50 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 1bv3A1 TYR 51 H 0.04 0.25 -0.03 -0.55 8.29 8.00 1bv3A1 TYR 51 HA -0.02 0.18 0.86 -0.75 4.56 4.83 1bv3A1 TYR 51 HB2 -0.02 0.05 -0.04 -0.04 3.06 3.01 1bv3A1 TYR 51 HB3 -0.01 -0.04 0.10 -0.04 2.98 2.99 1bv3A1 TYR 51 HD2 -0.02 -0.01 -0.32 -0.04 7.15 6.75 1bv3A1 TYR 51 HE2 0.05 0.04 -0.26 -0.04 6.85 6.63 1bv3A1 ASP 52 H 0.07 0.09 -0.05 -0.55 8.40 7.96 1bv3A1 ASP 52 HA 0.05 0.07 0.48 -0.75 4.63 4.48 1bv3A1 ASP 52 HB2 0.02 0.05 0.04 -0.04 2.71 2.78 1bv3A1 ASP 52 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 1bv3A1 GLN 53 H 0.05 0.19 -0.15 -0.55 8.47 8.02 1bv3A1 GLN 53 HA 0.04 0.19 0.83 -0.75 4.36 4.67 1bv3A1 GLN 53 HB2 0.03 0.16 0.18 -0.04 2.15 2.48 1bv3A1 GLN 53 HB3 0.03 -0.05 0.17 -0.04 2.02 2.13 1bv3A1 GLN 53 HG2 0.02 -0.14 -0.20 -0.04 2.40 2.05 1bv3A1 GLN 53 HG3 0.02 -0.00 -0.01 -0.04 2.39 2.36 1bv3A1 GLN 53 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1bv3A1 GLN 53 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1bv3A1 ALA 54 H 0.07 0.36 -0.44 -0.55 8.40 7.84 1bv3A1 ALA 54 HA 0.09 -0.02 0.21 -0.75 4.34 3.87 1bv3A1 ALA 54 HB3 0.08 -0.02 0.07 -0.04 1.41 1.50 1bv3A1 THR 55 H 0.21 0.16 0.12 -0.55 8.28 8.22 1bv3A1 THR 55 HA 0.07 0.18 1.06 -0.75 4.39 4.94 1bv3A1 THR 55 HB 0.08 -0.07 0.27 -0.04 4.32 4.55 1bv3A1 THR 55 HG23 0.01 0.00 0.00 -0.04 1.22 1.20 1bv3A1 SER 56 H -0.01 0.11 0.08 -0.55 8.46 8.10 1bv3A1 SER 56 HA -0.77 0.14 0.84 -0.75 4.49 3.94 1bv3A1 SER 56 HB2 -0.36 0.10 0.08 -0.04 3.95 3.72 1bv3A1 SER 56 HB3 -0.40 0.03 0.05 -0.04 3.93 3.57 1bv3A1 LEU 57 H -0.26 0.66 0.44 -0.55 8.37 8.67 1bv3A1 LEU 57 HA -0.06 0.14 1.02 -0.75 4.35 4.70 1bv3A1 LEU 57 HB2 -0.07 0.03 0.04 -0.04 1.64 1.61 1bv3A1 LEU 57 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.43 1bv3A1 LEU 57 HG -0.04 0.02 -0.20 -0.04 1.64 1.38 1bv3A1 LEU 57 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1bv3A1 LEU 57 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1bv3A1 ARG 58 H -0.09 0.27 0.38 -0.55 8.46 8.46 1bv3A1 ARG 58 HA 0.04 0.16 0.92 -0.75 4.34 4.70 1bv3A1 ARG 58 HB2 -0.03 -0.04 -0.32 -0.04 1.90 1.47 1bv3A1 ARG 58 HB3 -0.05 -0.05 -0.04 -0.04 1.80 1.62 1bv3A1 ARG 58 HG2 -0.04 0.10 -0.15 -0.04 1.67 1.54 1bv3A1 ARG 58 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.57 1bv3A1 ARG 58 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.05 1bv3A1 ARG 58 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.02 1bv3A1 ILE 59 H -0.05 0.64 0.35 -0.55 8.25 8.64 1bv3A1 ILE 59 HA -0.15 0.41 1.12 -0.75 4.18 4.81 1bv3A1 ILE 59 HB -0.63 -0.04 -0.06 -0.04 1.89 1.13 1bv3A1 ILE 59 HG12 -0.19 -0.01 -0.21 -0.04 1.49 1.04 1bv3A1 ILE 59 HG13 -0.11 0.10 -0.10 -0.04 1.21 1.06 1bv3A1 ILE 59 HG23 -0.29 0.03 -0.05 -0.04 0.93 0.58 1bv3A1 ILE 59 HD13 -0.58 -0.01 -0.14 -0.04 0.88 0.10 1bv3A1 LEU 60 H -0.04 0.46 0.32 -0.55 8.37 8.56 1bv3A1 LEU 60 HA -0.05 0.28 1.00 -0.75 4.35 4.83 1bv3A1 LEU 60 HB2 -0.04 0.00 -0.21 -0.04 1.64 1.35 1bv3A1 LEU 60 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 1bv3A1 LEU 60 HG -0.04 -0.03 -0.80 -0.04 1.64 0.73 1bv3A1 LEU 60 HD13 -0.03 0.06 -0.16 -0.04 0.93 0.77 1bv3A1 LEU 60 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 1bv3A1 ASN 61 H -0.03 0.69 0.30 -0.55 8.53 8.95 1bv3A1 ASN 61 HA 0.05 0.10 0.79 -0.75 4.76 4.95 1bv3A1 ASN 61 HB2 -0.01 0.21 0.09 -0.04 2.88 3.13 1bv3A1 ASN 61 HB3 -0.01 0.03 0.21 -0.04 2.79 2.98 1bv3A1 ASN 61 HD21 0.03 0.35 -0.03 -0.04 7.03 7.34 1bv3A1 ASN 61 HD22 0.00 0.29 -0.41 -0.04 7.74 7.58 1bv3A1 ASN 62 H -0.10 0.46 0.26 -0.55 8.53 8.60 1bv3A1 ASN 62 HA -0.06 0.19 0.94 -0.75 4.76 5.07 1bv3A1 ASN 62 HB2 -0.10 0.04 0.17 -0.04 2.88 2.95 1bv3A1 ASN 62 HB3 -0.10 0.00 -0.04 -0.04 2.79 2.62 1bv3A1 ASN 62 HD21 -0.40 -0.01 -0.07 -0.04 7.03 6.50 1bv3A1 ASN 62 HD22 -0.12 0.01 -0.05 -0.04 7.74 7.55 1bv3A1 GLY 63 H -0.03 0.13 -2.02 -0.55 8.43 5.96 1bv3A1 GLY 63 HA2 0.07 0.17 0.22 -0.51 4.01 3.95 1bv3A1 GLY 63 HA3 -0.01 0.17 0.13 -0.51 4.01 3.79 1bv3A1 HIS 64 H -0.17 -0.06 0.46 -0.55 8.41 8.10 1bv3A1 HIS 64 HA 0.15 0.65 2.55 -0.75 4.63 7.23 1bv3A1 HIS 64 HB2 0.41 -0.01 0.08 -0.04 3.26 3.70 1bv3A1 HIS 64 HB3 0.05 0.10 0.01 -0.04 3.20 3.32 1bv3A1 HIS 64 HD2 0.14 -0.02 0.01 -0.04 6.97 7.05 1bv3A1 HIS 64 HE1 0.13 0.02 -0.05 -0.04 7.75 7.80 1bv3A1 PHE 66 H -0.15 0.20 0.18 -0.55 8.34 8.01 1bv3A1 PHE 66 HA -0.05 0.32 0.87 -0.75 4.62 5.01 1bv3A1 PHE 66 HB2 -0.11 0.03 -0.04 -0.04 3.15 2.99 1bv3A1 PHE 66 HB3 -0.04 0.06 -0.01 -0.04 3.06 3.03 1bv3A1 PHE 66 HD2 -0.11 0.04 -0.15 -0.04 7.28 7.02 1bv3A1 PHE 66 HE2 -0.79 0.00 -0.08 -0.04 7.38 6.47 1bv3A1 PHE 66 HZ -0.96 -0.03 -0.09 -0.04 7.32 6.20 1bv3A1 ASN 67 H 0.01 0.60 0.32 -0.55 8.53 8.91 1bv3A1 ASN 67 HA -0.07 0.34 1.32 -0.75 4.76 5.60 1bv3A1 ASN 67 HB2 -0.05 -0.03 0.09 -0.04 2.88 2.86 1bv3A1 ASN 67 HB3 -0.04 0.02 -0.15 -0.04 2.79 2.58 1bv3A1 ASN 67 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.87 1bv3A1 ASN 67 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.57 1bv3A1 VAL 68 H -0.37 0.74 0.43 -0.55 8.24 8.49 1bv3A1 VAL 68 HA -0.26 0.21 1.05 -0.75 4.13 4.38 1bv3A1 VAL 68 HB -1.43 -0.10 0.20 -0.04 2.12 0.75 1bv3A1 VAL 68 HG13 -0.26 0.01 -0.12 -0.04 0.97 0.55 1bv3A1 VAL 68 HG23 -0.42 -0.00 -0.07 -0.04 0.95 0.41 1bv3A1 GLU 69 H -0.17 0.75 0.45 -0.55 8.60 9.09 1bv3A1 GLU 69 HA 0.02 0.25 0.99 -0.75 4.29 4.80 1bv3A1 GLU 69 HB2 -0.07 -0.12 0.10 -0.04 2.09 1.96 1bv3A1 GLU 69 HB3 -0.02 0.09 0.07 -0.04 1.99 2.09 1bv3A1 GLU 69 HG2 -0.04 0.02 -0.11 -0.04 2.34 2.17 1bv3A1 GLU 69 HG3 -0.07 0.02 -0.19 -0.04 2.34 2.05 1bv3A1 PHE 70 H 0.22 0.72 0.39 -0.55 8.34 9.12 1bv3A1 PHE 70 HA 0.02 0.13 1.02 -0.75 4.62 5.04 1bv3A1 PHE 70 HB2 -0.00 0.08 -0.16 -0.04 3.15 3.03 1bv3A1 PHE 70 HB3 0.00 0.05 -0.06 -0.04 3.06 3.01 1bv3A1 PHE 70 HD2 -0.02 0.00 -0.27 -0.04 7.28 6.95 1bv3A1 PHE 70 HE2 0.03 0.04 -0.14 -0.04 7.38 7.27 1bv3A1 PHE 70 HZ 0.51 -0.02 -0.15 -0.04 7.32 7.62 1bv3A1 ASP 71 H 0.12 0.58 0.33 -0.55 8.40 8.88 1bv3A1 ASP 71 HA 0.09 0.02 0.70 -0.75 4.63 4.68 1bv3A1 ASP 71 HB2 0.05 0.04 0.16 -0.04 2.71 2.92 1bv3A1 ASP 71 HB3 0.08 0.04 0.31 -0.04 2.70 3.09 1bv3A1 ASP 72 H 0.15 0.16 0.15 -0.55 8.40 8.31 1bv3A1 ASP 72 HA 0.12 0.24 0.94 -0.75 4.63 5.17 1bv3A1 ASP 72 HB2 0.43 -0.04 0.11 -0.04 2.71 3.17 1bv3A1 ASP 72 HB3 0.29 0.21 -0.01 -0.04 2.70 3.14 1bv3A1 SER 73 H 0.11 0.09 -0.13 -0.55 8.46 7.98 1bv3A1 SER 73 HA 0.16 0.16 0.75 -0.75 4.49 4.81 1bv3A1 SER 73 HB2 0.07 0.03 0.17 -0.04 3.95 4.18 1bv3A1 SER 73 HB3 0.08 -0.03 0.13 -0.04 3.93 4.07 1bv3A1 GLN 74 H 0.08 0.18 -0.34 -0.55 8.47 7.83 1bv3A1 GLN 74 HA 0.03 0.16 0.43 -0.75 4.36 4.23 1bv3A1 GLN 74 HB2 0.04 -0.05 -0.16 -0.04 2.15 1.95 1bv3A1 GLN 74 HB3 0.02 0.00 -0.11 -0.04 2.02 1.90 1bv3A1 GLN 74 HG2 0.03 0.00 0.10 -0.04 2.40 2.49 1bv3A1 GLN 74 HG3 0.04 0.17 -0.21 -0.04 2.39 2.34 1bv3A1 GLN 74 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 1bv3A1 GLN 74 HE22 0.03 -0.05 -0.13 -0.04 7.69 7.50 1bv3A1 ASP 75 H -0.01 0.18 0.04 -0.55 8.40 8.06 1bv3A1 ASP 75 HA -0.06 0.11 0.45 -0.75 4.63 4.38 1bv3A1 ASP 75 HB2 -0.03 0.01 0.15 -0.04 2.71 2.80 1bv3A1 ASP 75 HB3 -0.04 0.01 0.09 -0.04 2.70 2.73 1bv3A1 LYS 76 H 0.01 0.42 0.04 -0.55 8.42 8.34 1bv3A1 LYS 76 HA 0.02 0.10 0.45 -0.75 4.32 4.14 1bv3A1 LYS 76 HB2 0.05 0.08 0.07 -0.04 1.87 2.02 1bv3A1 LYS 76 HB3 0.05 0.25 -0.12 -0.04 1.79 1.93 1bv3A1 LYS 76 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1bv3A1 LYS 76 HG3 0.03 -0.16 -0.29 -0.04 1.46 1.00 1bv3A1 LYS 76 HD2 0.05 -0.08 -0.04 -0.04 1.69 1.59 1bv3A1 LYS 76 HD3 0.06 0.03 0.06 -0.04 1.68 1.79 1bv3A1 LYS 76 HE2 0.04 0.07 -0.01 -0.04 2.99 3.05 1bv3A1 LYS 76 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.88 1bv3A1 ALA 77 H 0.00 0.18 -0.14 -0.55 8.40 7.89 1bv3A1 ALA 77 HA 0.14 0.23 0.80 -0.75 4.34 4.75 1bv3A1 ALA 77 HB3 -0.14 0.01 0.02 -0.04 1.41 1.25 1bv3A1 VAL 78 H 0.14 0.57 0.20 -0.55 8.24 8.61 1bv3A1 VAL 78 HA 0.11 0.27 1.01 -0.75 4.13 4.76 1bv3A1 VAL 78 HB -0.02 0.04 0.02 -0.04 2.12 2.12 1bv3A1 VAL 78 HG13 -0.04 -0.02 -0.31 -0.04 0.97 0.56 1bv3A1 VAL 78 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1bv3A1 LEU 79 H 0.01 0.62 0.33 -0.55 8.37 8.78 1bv3A1 LEU 79 HA -0.16 0.26 0.92 -0.75 4.35 4.61 1bv3A1 LEU 79 HB2 -0.48 -0.07 -0.09 -0.04 1.64 0.96 1bv3A1 LEU 79 HB3 -0.39 -0.02 0.05 -0.04 1.64 1.24 1bv3A1 LEU 79 HG -0.35 0.08 -0.23 -0.04 1.64 1.10 1bv3A1 LEU 79 HD13 -0.29 0.03 -0.07 -0.04 0.93 0.56 1bv3A1 LEU 79 HD23 -0.70 -0.01 -0.19 -0.04 0.89 -0.06 1bv3A1 LYS 80 H -0.12 0.56 0.32 -0.55 8.42 8.62 1bv3A1 LYS 80 HA -0.07 0.23 0.47 -0.75 4.32 4.20 1bv3A1 LYS 80 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.94 1bv3A1 LYS 80 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.67 1bv3A1 LYS 80 HG2 -0.06 -0.03 -0.07 -0.04 1.46 1.27 1bv3A1 LYS 80 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 1bv3A1 LYS 80 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.54 1bv3A1 LYS 80 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.44 1bv3A1 LYS 80 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1bv3A1 LYS 80 HE3 -0.04 -0.02 -0.17 -0.04 2.99 2.72 1bv3A1 GLY 81 H -0.05 0.19 0.11 -0.55 8.43 8.14 1bv3A1 GLY 81 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 1bv3A1 GLY 81 HA3 -0.05 0.11 0.27 -0.51 4.01 3.83 1bv3A1 GLY 82 H -0.01 0.34 -0.20 -0.55 8.43 8.01 1bv3A1 GLY 82 HA2 0.11 0.31 0.23 -0.51 4.01 4.15 1bv3A1 GLY 82 HA3 -0.22 0.02 0.30 -0.51 4.01 3.61 1bv3A1 PRO 83 HA 0.02 0.12 0.51 -0.51 4.44 4.58 1bv3A1 PRO 83 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1bv3A1 PRO 83 HB3 0.08 -0.01 0.01 -0.04 2.02 2.06 1bv3A1 PRO 83 HG2 -0.12 0.06 -0.11 -0.04 2.03 1.81 1bv3A1 PRO 83 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.96 1bv3A1 PRO 83 HD2 -0.26 0.15 0.12 -0.04 3.68 3.65 1bv3A1 PRO 83 HD3 -0.26 0.06 0.10 -0.04 3.65 3.51 1bv3A1 LEU 84 H -0.10 0.46 -0.47 -0.55 8.37 7.72 1bv3A1 LEU 84 HA -0.05 0.08 0.36 -0.75 4.35 3.98 1bv3A1 LEU 84 HB2 -0.10 -0.02 -0.11 -0.04 1.64 1.36 1bv3A1 LEU 84 HB3 -0.06 0.05 -0.24 -0.04 1.64 1.35 1bv3A1 LEU 84 HG -0.27 -0.02 -0.10 -0.04 1.64 1.21 1bv3A1 LEU 84 HD13 -0.50 -0.02 -0.29 -0.04 0.93 0.08 1bv3A1 LEU 84 HD23 -0.58 0.01 -0.21 -0.04 0.89 0.07 1bv3A1 ASP 85 H 0.09 0.21 0.14 -0.55 8.40 8.29 1bv3A1 ASP 85 HA 0.02 0.07 0.77 -0.75 4.63 4.74 1bv3A1 ASP 85 HB2 0.05 0.01 0.15 -0.04 2.71 2.88 1bv3A1 ASP 85 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1bv3A1 GLY 86 H 0.01 0.12 0.07 -0.55 8.43 8.09 1bv3A1 GLY 86 HA2 -0.03 -0.03 0.30 -0.51 4.01 3.74 1bv3A1 GLY 86 HA3 -0.06 0.13 0.42 -0.51 4.01 4.00 1bv3A1 THR 87 H -0.12 0.08 0.21 -0.55 8.28 7.90 1bv3A1 THR 87 HA 0.02 0.25 0.75 -0.75 4.39 4.66 1bv3A1 THR 87 HB -0.13 -0.07 0.13 -0.04 4.32 4.20 1bv3A1 THR 87 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.93 1bv3A1 TYR 88 H 0.10 0.56 0.32 -0.55 8.29 8.72 1bv3A1 TYR 88 HA -0.19 0.21 0.76 -0.75 4.56 4.58 1bv3A1 TYR 88 HB2 -0.16 0.06 0.02 -0.04 3.06 2.94 1bv3A1 TYR 88 HB3 -0.03 -0.05 -0.32 -0.04 2.98 2.53 1bv3A1 TYR 88 HD2 -0.04 0.00 -0.46 -0.04 7.15 6.61 1bv3A1 TYR 88 HE2 -0.02 0.13 -0.38 -0.04 6.85 6.53 1bv3A1 ARG 89 H -0.59 0.71 0.35 -0.55 8.46 8.38 1bv3A1 ARG 89 HA -0.12 0.16 0.80 -0.75 4.34 4.43 1bv3A1 ARG 89 HB2 -1.16 0.04 0.15 -0.04 1.90 0.89 1bv3A1 ARG 89 HB3 -0.59 0.04 -0.12 -0.04 1.80 1.09 1bv3A1 ARG 89 HG2 -0.16 0.04 0.09 -0.04 1.67 1.60 1bv3A1 ARG 89 HG3 -0.28 -0.11 -0.08 -0.04 1.67 1.15 1bv3A1 ARG 89 HD2 -0.60 0.01 -0.03 -0.04 3.22 2.56 1bv3A1 ARG 89 HD3 -0.05 0.04 -0.05 -0.04 3.22 3.12 1bv3A1 LEU 90 H -0.04 0.59 0.34 -0.55 8.37 8.71 1bv3A1 LEU 90 HA -0.42 0.12 0.39 -0.75 4.35 3.68 1bv3A1 LEU 90 HB2 -0.28 -0.04 -0.05 -0.04 1.64 1.23 1bv3A1 LEU 90 HB3 -0.29 0.01 0.17 -0.04 1.64 1.48 1bv3A1 LEU 90 HG -0.63 0.01 -0.46 -0.04 1.64 0.52 1bv3A1 LEU 90 HD13 -0.49 0.03 -0.10 -0.04 0.93 0.32 1bv3A1 LEU 90 HD23 -1.36 -0.02 -0.12 -0.04 0.89 -0.65 1bv3A1 ILE 91 H -0.05 0.55 0.46 -0.55 8.25 8.66 1bv3A1 ILE 91 HA 0.18 0.20 0.98 -0.75 4.18 4.78 1bv3A1 ILE 91 HB 0.50 0.00 0.02 -0.04 1.89 2.37 1bv3A1 ILE 91 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.31 1bv3A1 ILE 91 HG13 0.11 0.02 0.16 -0.04 1.21 1.45 1bv3A1 ILE 91 HG23 0.16 0.02 -0.02 -0.04 0.93 1.04 1bv3A1 ILE 91 HD13 -0.33 -0.02 -0.01 -0.04 0.88 0.49 1bv3A1 GLN 92 H 0.01 0.35 0.39 -0.55 8.47 8.67 1bv3A1 GLN 92 HA 0.25 0.23 0.92 -0.75 4.36 5.01 1bv3A1 GLN 92 HB2 0.03 0.06 0.03 -0.04 2.15 2.23 1bv3A1 GLN 92 HB3 0.03 0.03 -0.09 -0.04 2.02 1.95 1bv3A1 GLN 92 HG2 -0.02 0.01 -0.17 -0.04 2.40 2.17 1bv3A1 GLN 92 HG3 0.06 -0.11 0.03 -0.04 2.39 2.32 1bv3A1 GLN 92 HE21 0.16 0.02 -0.13 -0.04 6.97 6.98 1bv3A1 GLN 92 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.56 1bv3A1 PHE 93 H -0.14 0.51 0.46 -0.55 8.34 8.62 1bv3A1 PHE 93 HA -0.08 0.33 1.12 -0.75 4.62 5.24 1bv3A1 PHE 93 HB2 -0.18 0.10 0.18 -0.04 3.15 3.21 1bv3A1 PHE 93 HB3 -0.06 -0.07 0.15 -0.04 3.06 3.03 1bv3A1 PHE 93 HD2 -0.03 0.02 -0.20 -0.04 7.28 7.02 1bv3A1 PHE 93 HE2 0.50 -0.02 -0.12 -0.04 7.38 7.70 1bv3A1 PHE 93 HZ -0.12 -0.01 -0.11 -0.04 7.32 7.03 1bv3A1 HIS 94 H -0.26 0.55 0.45 -0.55 8.41 8.61 1bv3A1 HIS 94 HA -0.16 0.18 0.77 -0.75 4.63 4.67 1bv3A1 HIS 94 HB2 -0.12 0.02 0.20 -0.04 3.26 3.32 1bv3A1 HIS 94 HB3 -0.06 -0.01 -0.04 -0.04 3.20 3.04 1bv3A1 HIS 94 HD2 -0.16 0.12 -0.37 -0.04 6.97 6.52 1bv3A1 HIS 94 HE1 0.27 -0.03 -0.10 -0.04 7.75 7.84 1bv3A1 PHE 95 H 0.09 0.17 0.26 -0.55 8.34 8.31 1bv3A1 PHE 95 HA 0.12 0.31 1.17 -0.75 4.62 5.47 1bv3A1 PHE 95 HB2 0.13 -0.02 -0.05 -0.04 3.15 3.17 1bv3A1 PHE 95 HB3 0.45 0.03 -0.01 -0.04 3.06 3.49 1bv3A1 PHE 95 HD2 -0.12 -0.01 -0.13 -0.04 7.28 6.98 1bv3A1 PHE 95 HE2 0.28 0.01 -0.13 -0.04 7.38 7.50 1bv3A1 PHE 95 HZ 0.16 -0.00 -0.11 -0.04 7.32 7.32 1bv3A1 HIS 96 H 0.54 0.36 0.34 -0.55 8.41 9.10 1bv3A1 HIS 96 HA 0.12 0.22 0.87 -0.75 4.63 5.09 1bv3A1 HIS 96 HB2 0.22 -0.10 0.15 -0.04 3.26 3.49 1bv3A1 HIS 96 HB3 0.24 0.09 -0.02 -0.04 3.20 3.47 1bv3A1 HIS 96 HD2 -0.22 0.04 -0.13 -0.04 6.97 6.61 1bv3A1 HIS 96 HE1 0.39 -0.02 -0.08 -0.04 7.75 8.00 1bv3A1 TRP 97 H -0.25 0.15 0.13 -0.55 7.97 7.45 1bv3A1 TRP 97 HA 0.22 0.20 0.71 -0.75 4.62 4.99 1bv3A1 TRP 97 HB2 0.21 0.07 0.22 -0.04 3.23 3.69 1bv3A1 TRP 97 HB3 0.36 -0.05 -0.05 -0.04 3.23 3.45 1bv3A1 TRP 97 HD1 0.17 0.22 -0.17 -0.04 7.22 7.40 1bv3A1 TRP 97 HE1 0.09 0.38 -0.13 -0.04 10.20 10.50 1bv3A1 TRP 97 HE3 0.23 -0.12 -0.63 -0.04 7.59 7.04 1bv3A1 TRP 97 HZ2 0.00 0.18 -0.02 -0.04 7.44 7.56 1bv3A1 TRP 97 HZ3 -0.17 -0.03 -0.07 -0.04 7.13 6.82 1bv3A1 TRP 97 HH2 0.08 -0.13 -0.05 -0.04 7.19 7.05 1bv3A1 GLY 98 H 0.39 0.39 0.33 -0.55 8.43 8.99 1bv3A1 GLY 98 HA2 0.37 0.06 1.04 -0.51 4.01 4.98 1bv3A1 GLY 98 HA3 0.24 0.19 0.21 -0.51 4.01 4.14 1bv3A1 SER 99 H 0.26 0.14 0.14 -0.55 8.46 8.45 1bv3A1 SER 99 HA 0.20 0.21 0.79 -0.75 4.49 4.94 1bv3A1 SER 99 HB2 0.12 0.02 0.03 -0.04 3.95 4.07 1bv3A1 SER 99 HB3 0.14 0.04 0.06 -0.04 3.93 4.13 1bv3A1 LEU 100 H 0.15 0.15 -0.04 -0.55 8.37 8.08 1bv3A1 LEU 100 HA 0.07 0.21 0.67 -0.75 4.35 4.54 1bv3A1 LEU 100 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.62 1bv3A1 LEU 100 HB3 0.05 -0.08 0.04 -0.04 1.64 1.60 1bv3A1 LEU 100 HG 0.09 -0.01 -0.38 -0.04 1.64 1.30 1bv3A1 LEU 100 HD13 0.06 0.01 -0.04 -0.04 0.93 0.91 1bv3A1 LEU 100 HD23 0.05 0.04 0.08 -0.04 0.89 1.02 1bv3A1 ASP 101 H 0.03 0.15 0.11 -0.55 8.40 8.15 1bv3A1 ASP 101 HA 0.04 0.19 0.28 -0.75 4.63 4.39 1bv3A1 ASP 101 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1bv3A1 ASP 101 HB3 0.01 -0.03 0.15 -0.04 2.70 2.80 1bv3A1 GLY 102 H 0.01 0.02 -0.35 -0.55 8.43 7.56 1bv3A1 GLY 102 HA2 -0.05 0.14 0.32 -0.51 4.01 3.90 1bv3A1 GLY 102 HA3 -0.03 -0.03 0.26 -0.51 4.01 3.70 1bv3A1 GLN 103 H -0.01 0.42 -0.38 -0.55 8.47 7.95 1bv3A1 GLN 103 HA -0.26 0.13 0.50 -0.75 4.36 3.97 1bv3A1 GLN 103 HB2 -0.40 0.03 0.07 -0.04 2.15 1.80 1bv3A1 GLN 103 HB3 -0.07 0.05 -0.21 -0.04 2.02 1.75 1bv3A1 GLN 103 HG2 0.09 -0.05 -0.03 -0.04 2.40 2.37 1bv3A1 GLN 103 HG3 0.19 -0.01 -0.22 -0.04 2.39 2.31 1bv3A1 GLN 103 HE21 0.29 0.06 -0.01 -0.04 6.97 7.27 1bv3A1 GLN 103 HE22 0.44 -0.13 0.02 -0.04 7.69 7.98 1bv3A1 GLY 104 H -0.82 0.19 0.00 -0.55 8.43 7.26 1bv3A1 GLY 104 HA2 -0.23 -0.07 -0.13 -0.51 4.01 3.07 1bv3A1 GLY 104 HA3 0.04 0.32 0.45 -0.51 4.01 4.31 1bv3A1 SER 105 H -0.14 0.40 -0.08 -0.55 8.46 8.10 1bv3A1 SER 105 HA 0.17 0.03 0.33 -0.75 4.49 4.26 1bv3A1 SER 105 HB2 0.43 0.01 0.03 -0.04 3.95 4.38 1bv3A1 SER 105 HB3 0.31 -0.03 -0.04 -0.04 3.93 4.13 1bv3A1 GLU 106 H 0.18 -0.02 0.10 -0.55 8.60 8.31 1bv3A1 GLU 106 HA 0.12 0.27 0.76 -0.75 4.29 4.69 1bv3A1 GLU 106 HB2 0.05 -0.13 0.13 -0.04 2.09 2.11 1bv3A1 GLU 106 HB3 -0.05 0.10 0.06 -0.04 1.99 2.06 1bv3A1 GLU 106 HG2 0.17 0.03 -0.10 -0.04 2.34 2.40 1bv3A1 GLU 106 HG3 -0.13 -0.04 0.01 -0.04 2.34 2.14 1bv3A1 HIS 107 H 0.25 -0.07 0.09 -0.55 8.41 8.13 1bv3A1 HIS 107 HA -0.02 0.19 0.54 -0.75 4.63 4.59 1bv3A1 HIS 107 HB2 0.24 -0.08 -0.04 -0.04 3.26 3.34 1bv3A1 HIS 107 HB3 0.14 0.09 -0.02 -0.04 3.20 3.36 1bv3A1 HIS 107 HD2 -0.20 0.09 0.01 -0.04 6.97 6.83 1bv3A1 HIS 107 HE1 -2.18 0.04 -0.07 -0.04 7.75 5.49 1bv3A1 THR 108 H 0.04 0.29 0.25 -0.55 8.28 8.32 1bv3A1 THR 108 HA -0.04 0.28 0.70 -0.75 4.39 4.57 1bv3A1 THR 108 HB -0.10 -0.10 -0.35 -0.04 4.32 3.73 1bv3A1 THR 108 HG23 -0.09 0.05 -0.47 -0.04 1.22 0.67 1bv3A1 VAL 109 H -0.16 0.56 0.13 -0.55 8.24 8.23 1bv3A1 VAL 109 HA -0.22 0.25 1.13 -0.75 4.13 4.53 1bv3A1 VAL 109 HB -0.06 0.01 0.15 -0.04 2.12 2.18 1bv3A1 VAL 109 HG13 -0.10 0.00 -0.05 -0.04 0.97 0.78 1bv3A1 VAL 109 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.66 1bv3A1 ASP 110 H -0.15 0.70 0.22 -0.55 8.40 8.63 1bv3A1 ASP 110 HA -0.06 0.01 0.32 -0.75 4.63 4.15 1bv3A1 ASP 110 HB2 -0.04 0.18 -0.00 -0.04 2.71 2.80 1bv3A1 ASP 110 HB3 -0.01 0.04 0.23 -0.04 2.70 2.92 1bv3A1 LYS 111 H -0.09 0.05 -0.37 -0.55 8.42 7.46 1bv3A1 LYS 111 HA -0.08 0.00 0.10 -0.75 4.32 3.59 1bv3A1 LYS 111 HB2 -0.05 0.19 0.08 -0.04 1.87 2.04 1bv3A1 LYS 111 HB3 -0.06 0.01 0.10 -0.04 1.79 1.80 1bv3A1 LYS 111 HG2 -0.05 -0.15 -0.34 -0.04 1.46 0.89 1bv3A1 LYS 111 HG3 -0.03 0.04 -0.13 -0.04 1.46 1.29 1bv3A1 LYS 111 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1bv3A1 LYS 111 HD3 -0.05 -0.03 -0.09 -0.04 1.68 1.47 1bv3A1 LYS 111 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1bv3A1 LYS 111 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1bv3A1 LYS 112 H -0.13 0.41 -0.65 -0.55 8.42 7.50 1bv3A1 LYS 112 HA -0.18 0.08 0.57 -0.75 4.32 4.05 1bv3A1 LYS 112 HB2 -0.17 0.01 0.07 -0.04 1.87 1.75 1bv3A1 LYS 112 HB3 -0.22 0.10 0.17 -0.04 1.79 1.80 1bv3A1 LYS 112 HG2 -0.67 0.00 -0.51 -0.04 1.46 0.24 1bv3A1 LYS 112 HG3 -0.33 0.01 -0.01 -0.04 1.46 1.09 1bv3A1 LYS 112 HD2 -0.20 -0.02 -0.01 -0.04 1.69 1.42 1bv3A1 LYS 112 HD3 -0.32 -0.02 -0.04 -0.04 1.68 1.26 1bv3A1 LYS 112 HE2 -0.24 -0.04 -0.03 -0.04 2.99 2.64 1bv3A1 LYS 112 HE3 -1.32 -0.02 -0.12 -0.04 2.99 1.50 1bv3A1 LYS 113 H -0.23 0.20 0.21 -0.55 8.42 8.05 1bv3A1 LYS 113 HA -0.20 0.11 0.72 -0.75 4.32 4.20 1bv3A1 LYS 113 HB2 -0.20 0.12 0.20 -0.04 1.87 1.94 1bv3A1 LYS 113 HB3 -0.26 -0.05 0.02 -0.04 1.79 1.47 1bv3A1 LYS 113 HG2 -0.26 0.05 -0.10 -0.04 1.46 1.11 1bv3A1 LYS 113 HG3 -0.17 0.05 -0.09 -0.04 1.46 1.21 1bv3A1 LYS 113 HD2 -0.15 0.00 0.06 -0.04 1.69 1.57 1bv3A1 LYS 113 HD3 -0.32 -0.04 0.12 -0.04 1.68 1.40 1bv3A1 LYS 113 HE2 -0.31 -0.04 -0.01 -0.04 2.99 2.59 1bv3A1 LYS 113 HE3 -0.40 0.07 -0.06 -0.04 2.99 2.57 1bv3A1 TYR 114 H 0.02 0.12 0.13 -0.55 8.29 8.01 1bv3A1 TYR 114 HA -0.07 0.21 0.95 -0.75 4.56 4.89 1bv3A1 TYR 114 HB2 0.06 0.00 0.11 -0.04 3.06 3.19 1bv3A1 TYR 114 HB3 0.07 0.18 0.20 -0.04 2.98 3.39 1bv3A1 TYR 114 HD2 -0.42 0.00 -0.04 -0.04 7.15 6.65 1bv3A1 TYR 114 HE2 -0.39 -0.01 -0.07 -0.04 6.85 6.34 1bv3A1 ALA 115 H 0.20 0.32 0.32 -0.55 8.40 8.69 1bv3A1 ALA 115 HA 0.06 0.24 0.19 -0.75 4.34 4.08 1bv3A1 ALA 115 HB3 0.08 -0.02 0.07 -0.04 1.41 1.50 1bv3A1 ALA 116 H 0.24 0.25 -0.05 -0.55 8.40 8.29 1bv3A1 ALA 116 HA 0.33 0.24 0.29 -0.75 4.34 4.45 1bv3A1 ALA 116 HB3 0.39 0.02 -0.02 -0.04 1.41 1.76 1bv3A1 GLU 117 H 0.43 0.51 0.28 -0.55 8.60 9.27 1bv3A1 GLU 117 HA 0.22 0.23 0.86 -0.75 4.29 4.85 1bv3A1 GLU 117 HB2 0.29 -0.04 -0.13 -0.04 2.09 2.17 1bv3A1 GLU 117 HB3 0.17 0.02 0.14 -0.04 1.99 2.27 1bv3A1 GLU 117 HG2 0.04 0.08 -0.22 -0.04 2.34 2.19 1bv3A1 GLU 117 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 1bv3A1 LEU 118 H 0.09 0.63 0.34 -0.55 8.37 8.88 1bv3A1 LEU 118 HA -0.40 0.20 0.90 -0.75 4.35 4.30 1bv3A1 LEU 118 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.51 1bv3A1 LEU 118 HB3 -0.03 0.02 0.23 -0.04 1.64 1.83 1bv3A1 LEU 118 HG -0.20 0.00 -0.35 -0.04 1.64 1.05 1bv3A1 LEU 118 HD13 -1.00 0.02 -0.07 -0.04 0.93 -0.16 1bv3A1 LEU 118 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.63 1bv3A1 HIS 119 H -0.28 0.65 0.38 -0.55 8.41 8.62 1bv3A1 HIS 119 HA 0.06 0.29 0.92 -0.75 4.63 5.14 1bv3A1 HIS 119 HB2 -0.69 -0.01 0.14 -0.04 3.26 2.66 1bv3A1 HIS 119 HB3 0.01 -0.01 -0.04 -0.04 3.20 3.12 1bv3A1 HIS 119 HD2 0.32 0.14 -0.19 -0.04 6.97 7.19 1bv3A1 HIS 119 HE1 0.09 0.02 -0.07 -0.04 7.75 7.75 1bv3A1 LEU 120 H 0.08 0.67 0.31 -0.55 8.37 8.88 1bv3A1 LEU 120 HA 0.03 0.12 0.90 -0.75 4.35 4.65 1bv3A1 LEU 120 HB2 0.17 -0.02 0.18 -0.04 1.64 1.93 1bv3A1 LEU 120 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 1bv3A1 LEU 120 HG -0.06 -0.01 -0.14 -0.04 1.64 1.39 1bv3A1 LEU 120 HD13 0.02 0.04 -0.11 -0.04 0.93 0.85 1bv3A1 LEU 120 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1bv3A1 VAL 121 H -0.05 0.69 0.36 -0.55 8.24 8.69 1bv3A1 VAL 121 HA 0.04 0.19 0.80 -0.75 4.13 4.41 1bv3A1 VAL 121 HB 0.09 -0.04 0.17 -0.04 2.12 2.30 1bv3A1 VAL 121 HG13 0.21 -0.00 -0.16 -0.04 0.97 0.97 1bv3A1 VAL 121 HG23 0.16 0.01 -0.16 -0.04 0.95 0.91 1bv3A1 HIS 122 H 0.21 0.52 0.33 -0.55 8.41 8.93 1bv3A1 HIS 122 HA 0.13 0.29 0.88 -0.75 4.63 5.17 1bv3A1 HIS 122 HB2 0.08 0.01 -0.09 -0.04 3.26 3.22 1bv3A1 HIS 122 HB3 0.05 -0.06 -0.45 -0.04 3.20 2.70 1bv3A1 HIS 122 HD2 0.04 -0.00 -0.31 -0.04 6.97 6.66 1bv3A1 HIS 122 HE1 0.04 -0.03 -0.15 -0.04 7.75 7.57 1bv3A1 TRP 123 H -0.05 0.43 0.30 -0.55 7.97 8.10 1bv3A1 TRP 123 HA 0.18 0.37 1.14 -0.75 4.62 5.55 1bv3A1 TRP 123 HB2 0.07 0.07 0.05 -0.04 3.23 3.38 1bv3A1 TRP 123 HB3 0.29 -0.02 -0.08 -0.04 3.23 3.38 1bv3A1 TRP 123 HD1 0.22 -0.01 -0.01 -0.04 7.22 7.39 1bv3A1 TRP 123 HE1 0.09 0.04 -0.04 -0.04 10.20 10.25 1bv3A1 TRP 123 HE3 0.03 0.24 -0.58 -0.04 7.59 7.24 1bv3A1 TRP 123 HZ2 0.06 0.20 0.02 -0.04 7.44 7.68 1bv3A1 TRP 123 HZ3 0.02 -0.07 -0.32 -0.04 7.13 6.71 1bv3A1 TRP 123 HH2 0.03 0.17 -0.13 -0.04 7.19 7.22 1bv3A1 ASN 124 H 0.11 0.71 0.27 -0.55 8.53 9.08 1bv3A1 ASN 124 HA -0.84 0.15 0.61 -0.75 4.76 3.91 1bv3A1 ASN 124 HB2 -0.42 0.25 0.15 -0.04 2.88 2.82 1bv3A1 ASN 124 HB3 0.07 -0.09 0.25 -0.04 2.79 2.98 1bv3A1 ASN 124 HD21 -0.19 -0.02 0.04 -0.04 7.03 6.81 1bv3A1 ASN 124 HD22 -0.04 0.39 0.07 -0.04 7.74 8.12 1bv3A1 THR 125 H -0.40 0.55 0.41 -0.55 8.28 8.30 1bv3A1 THR 125 HA -0.06 0.07 0.35 -0.75 4.39 4.00 1bv3A1 THR 125 HB -0.14 -0.00 0.11 -0.04 4.32 4.26 1bv3A1 THR 125 HG23 -0.59 0.02 0.03 -0.04 1.22 0.64 1bv3A1 LYS 127 H -0.33 0.11 -0.37 -0.55 8.42 7.28 1bv3A1 LYS 127 HA -0.15 0.08 0.27 -0.75 4.32 3.77 1bv3A1 LYS 127 HB2 -0.26 0.01 0.08 -0.04 1.87 1.66 1bv3A1 LYS 127 HB3 -0.35 -0.03 0.07 -0.04 1.79 1.44 1bv3A1 LYS 127 HG2 -1.31 0.02 -0.06 -0.04 1.46 0.06 1bv3A1 LYS 127 HG3 -1.27 0.06 -0.44 -0.04 1.46 -0.22 1bv3A1 LYS 127 HD2 -0.33 0.02 -0.07 -0.04 1.69 1.27 1bv3A1 LYS 127 HD3 -0.23 -0.02 -0.03 -0.04 1.68 1.36 1bv3A1 LYS 127 HE2 -0.17 -0.03 -0.02 -0.04 2.99 2.73 1bv3A1 LYS 127 HE3 -0.32 0.02 -0.02 -0.04 2.99 2.63 1bv3A1 TYR 128 H -0.08 0.36 -0.41 -0.55 8.29 7.60 1bv3A1 TYR 128 HA 0.03 0.16 0.60 -0.75 4.56 4.59 1bv3A1 TYR 128 HB2 0.08 0.12 0.00 -0.04 3.06 3.23 1bv3A1 TYR 128 HB3 -0.01 -0.07 -0.09 -0.04 2.98 2.77 1bv3A1 TYR 128 HD2 0.00 0.05 -0.02 -0.04 7.15 7.15 1bv3A1 TYR 128 HE2 -0.01 0.03 -0.15 -0.04 6.85 6.68 1bv3A1 GLY 129 H 0.27 0.41 -0.31 -0.55 8.43 8.25 1bv3A1 GLY 129 HA2 0.22 0.05 0.37 -0.51 4.01 4.14 1bv3A1 GLY 129 HA3 0.11 0.08 0.25 -0.51 4.01 3.93 1bv3A1 ASP 130 H -0.09 0.46 -0.07 -0.55 8.40 8.15 1bv3A1 ASP 130 HA -0.83 0.18 0.50 -0.75 4.63 3.73 1bv3A1 ASP 130 HB2 -0.24 -0.04 0.18 -0.04 2.71 2.57 1bv3A1 ASP 130 HB3 -0.12 0.19 -0.08 -0.04 2.70 2.65 1bv3A1 PHE 131 H -0.81 0.22 0.12 -0.55 8.34 7.31 1bv3A1 PHE 131 HA -0.70 0.11 0.42 -0.75 4.62 3.69 1bv3A1 PHE 131 HB2 -0.83 0.05 0.11 -0.04 3.15 2.43 1bv3A1 PHE 131 HB3 -0.39 -0.02 0.10 -0.04 3.06 2.71 1bv3A1 PHE 131 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.98 1bv3A1 PHE 131 HE2 0.02 0.03 -0.12 -0.04 7.38 7.27 1bv3A1 PHE 131 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 1bv3A1 GLY 132 H -0.14 0.07 -0.16 -0.55 8.43 7.65 1bv3A1 GLY 132 HA2 -0.11 0.11 0.36 -0.51 4.01 3.85 1bv3A1 GLY 132 HA3 -0.08 0.05 0.22 -0.51 4.01 3.69 1bv3A1 LYS 133 H -0.16 0.10 -0.22 -0.55 8.42 7.58 1bv3A1 LYS 133 HA -0.13 0.15 0.74 -0.75 4.32 4.32 1bv3A1 LYS 133 HB2 -0.03 0.18 0.07 -0.04 1.87 2.04 1bv3A1 LYS 133 HB3 -0.07 -0.00 0.07 -0.04 1.79 1.75 1bv3A1 LYS 133 HG2 -0.08 -0.17 0.02 -0.04 1.46 1.20 1bv3A1 LYS 133 HG3 -0.02 0.10 0.07 -0.04 1.46 1.56 1bv3A1 LYS 133 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1bv3A1 LYS 133 HD3 -0.07 0.02 -0.06 -0.04 1.68 1.53 1bv3A1 LYS 133 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1bv3A1 LYS 133 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 1bv3A1 ALA 134 H -0.21 0.34 -0.17 -0.55 8.40 7.80 1bv3A1 ALA 134 HA -0.17 0.03 0.65 -0.75 4.34 4.09 1bv3A1 ALA 134 HB3 -0.01 0.07 0.14 -0.04 1.41 1.57 1bv3A1 VAL 135 H -0.39 0.40 -0.27 -0.55 8.24 7.43 1bv3A1 VAL 135 HA -0.22 0.11 0.50 -0.75 4.13 3.77 1bv3A1 VAL 135 HB -0.18 -0.05 0.13 -0.04 2.12 1.98 1bv3A1 VAL 135 HG13 -0.62 0.01 -0.07 -0.04 0.97 0.25 1bv3A1 VAL 135 HG23 -0.24 0.03 0.03 -0.04 0.95 0.72 1bv3A1 GLN 136 H -0.23 0.36 -0.67 -0.55 8.47 7.39 1bv3A1 GLN 136 HA -0.11 0.13 0.77 -0.75 4.36 4.39 1bv3A1 GLN 136 HB2 -0.17 0.18 0.12 -0.04 2.15 2.23 1bv3A1 GLN 136 HB3 -0.12 -0.07 0.16 -0.04 2.02 1.94 1bv3A1 GLN 136 HG2 -0.12 0.00 -0.34 -0.04 2.40 1.90 1bv3A1 GLN 136 HG3 -0.09 -0.05 0.00 -0.04 2.39 2.21 1bv3A1 GLN 136 HE21 -0.05 -0.03 0.04 -0.04 6.97 6.89 1bv3A1 GLN 136 HE22 -0.06 -0.02 0.05 -0.04 7.69 7.61 1bv3A1 GLN 137 H -0.21 0.43 -0.03 -0.55 8.47 8.12 1bv3A1 GLN 137 HA -0.16 0.21 0.87 -0.75 4.36 4.53 1bv3A1 GLN 137 HB2 -0.36 0.03 0.09 -0.04 2.15 1.86 1bv3A1 GLN 137 HB3 -0.31 -0.08 0.02 -0.04 2.02 1.61 1bv3A1 GLN 137 HG2 -0.67 0.15 -0.02 -0.04 2.40 1.82 1bv3A1 GLN 137 HG3 -2.49 -0.07 -0.03 -0.04 2.39 -0.24 1bv3A1 GLN 137 HE21 -0.17 -0.02 -0.05 -0.04 6.97 6.69 1bv3A1 GLN 137 HE22 -0.32 0.06 -0.06 -0.04 7.69 7.33 1bv3A1 PRO 138 HA -0.01 0.27 0.42 -0.51 4.44 4.61 1bv3A1 PRO 138 HB2 0.03 0.03 0.06 -0.04 2.28 2.35 1bv3A1 PRO 138 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1bv3A1 PRO 138 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 1bv3A1 PRO 138 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 1bv3A1 PRO 138 HD2 -0.04 0.06 0.24 -0.04 3.68 3.89 1bv3A1 PRO 138 HD3 -0.04 0.20 0.24 -0.04 3.65 4.01 1bv3A1 ASP 139 H 0.06 0.02 -0.24 -0.55 8.40 7.70 1bv3A1 ASP 139 HA 0.10 0.28 0.74 -0.75 4.63 4.99 1bv3A1 ASP 139 HB2 0.17 0.00 0.12 -0.04 2.71 2.96 1bv3A1 ASP 139 HB3 0.10 0.01 -0.09 -0.04 2.70 2.67 1bv3A1 GLY 140 H 0.04 0.48 -0.14 -0.55 8.43 8.26 1bv3A1 GLY 140 HA2 0.25 -0.12 0.27 -0.51 4.01 3.91 1bv3A1 GLY 140 HA3 0.01 0.39 0.47 -0.51 4.01 4.36 1bv3A1 LEU 141 H 0.10 0.71 0.12 -0.55 8.37 8.76 1bv3A1 LEU 141 HA 0.30 0.21 1.31 -0.75 4.35 5.41 1bv3A1 LEU 141 HB2 -0.04 0.01 -0.32 -0.04 1.64 1.26 1bv3A1 LEU 141 HB3 0.03 -0.03 -0.17 -0.04 1.64 1.43 1bv3A1 LEU 141 HG -0.07 -0.01 -0.35 -0.04 1.64 1.17 1bv3A1 LEU 141 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 1bv3A1 LEU 141 HD23 0.04 0.04 -0.20 -0.04 0.89 0.73 1bv3A1 ALA 142 H 0.16 0.58 0.26 -0.55 8.40 8.85 1bv3A1 ALA 142 HA -0.29 0.29 0.96 -0.75 4.34 4.53 1bv3A1 ALA 142 HB3 -0.60 -0.01 -0.11 -0.04 1.41 0.65 1bv3A1 VAL 143 H -0.52 0.47 0.19 -0.55 8.24 7.83 1bv3A1 VAL 143 HA -0.09 0.40 1.25 -0.75 4.13 4.93 1bv3A1 VAL 143 HB -1.77 -0.04 -0.00 -0.04 2.12 0.27 1bv3A1 VAL 143 HG13 -0.31 0.01 -0.25 -0.04 0.97 0.38 1bv3A1 VAL 143 HG23 -0.49 -0.02 -0.26 -0.04 0.95 0.14 1bv3A1 LEU 144 H 0.06 0.62 0.31 -0.55 8.37 8.82 1bv3A1 LEU 144 HA 0.00 0.32 0.87 -0.75 4.35 4.79 1bv3A1 LEU 144 HB2 -0.03 0.00 0.02 -0.04 1.64 1.60 1bv3A1 LEU 144 HB3 0.14 -0.08 0.23 -0.04 1.64 1.89 1bv3A1 LEU 144 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 1bv3A1 LEU 144 HD13 -0.08 0.06 0.01 -0.04 0.93 0.87 1bv3A1 LEU 144 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1bv3A1 GLY 145 H 0.15 0.70 0.40 -0.55 8.43 9.14 1bv3A1 GLY 145 HA2 0.30 0.41 1.11 -0.51 4.01 5.32 1bv3A1 GLY 145 HA3 0.25 -0.06 0.38 -0.51 4.01 4.07 1bv3A1 ILE 146 H 0.03 0.58 0.33 -0.55 8.25 8.65 1bv3A1 ILE 146 HA -0.10 0.15 0.90 -0.75 4.18 4.37 1bv3A1 ILE 146 HB 0.01 -0.09 0.16 -0.04 1.89 1.93 1bv3A1 ILE 146 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 1bv3A1 ILE 146 HG13 0.01 -0.09 -0.64 -0.04 1.21 0.44 1bv3A1 ILE 146 HG23 0.03 0.07 -0.00 -0.04 0.93 0.99 1bv3A1 ILE 146 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1bv3A1 PHE 147 H -0.03 0.23 0.08 -0.55 8.34 8.07 1bv3A1 PHE 147 HA -0.00 0.16 0.72 -0.75 4.62 4.75 1bv3A1 PHE 147 HB2 -0.43 0.02 0.01 -0.04 3.15 2.71 1bv3A1 PHE 147 HB3 -0.98 -0.01 -0.05 -0.04 3.06 1.98 1bv3A1 PHE 147 HD2 -0.01 0.08 -0.05 -0.04 7.28 7.26 1bv3A1 PHE 147 HE2 0.22 0.09 -0.15 -0.04 7.38 7.50 1bv3A1 PHE 147 HZ 0.09 -0.02 -0.27 -0.04 7.32 7.08 1bv3A1 LEU 148 H 0.22 0.44 0.23 -0.55 8.37 8.72 1bv3A1 LEU 148 HA 0.10 0.33 0.99 -0.75 4.35 5.03 1bv3A1 LEU 148 HB2 0.22 -0.05 -0.04 -0.04 1.64 1.72 1bv3A1 LEU 148 HB3 0.11 -0.01 -0.09 -0.04 1.64 1.60 1bv3A1 LEU 148 HG 0.16 0.06 -0.18 -0.04 1.64 1.63 1bv3A1 LEU 148 HD13 0.30 0.01 -0.39 -0.04 0.93 0.81 1bv3A1 LEU 148 HD23 0.20 -0.02 -0.18 -0.04 0.89 0.85 1bv3A1 LYS 149 H 0.09 0.65 0.29 -0.55 8.42 8.90 1bv3A1 LYS 149 HA 0.18 0.08 0.82 -0.75 4.32 4.65 1bv3A1 LYS 149 HB2 0.14 0.04 0.11 -0.04 1.87 2.11 1bv3A1 LYS 149 HB3 0.30 0.02 0.05 -0.04 1.79 2.12 1bv3A1 LYS 149 HG2 0.09 0.08 -0.14 -0.04 1.46 1.45 1bv3A1 LYS 149 HG3 0.07 -0.09 -0.29 -0.04 1.46 1.11 1bv3A1 LYS 149 HD2 0.13 0.02 -0.05 -0.04 1.69 1.74 1bv3A1 LYS 149 HD3 0.08 -0.00 -0.13 -0.04 1.68 1.59 1bv3A1 LYS 149 HE2 0.05 0.17 -0.14 -0.04 2.99 3.03 1bv3A1 LYS 149 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 1bv3A1 VAL 150 H 0.05 0.16 0.14 -0.55 8.24 8.05 1bv3A1 VAL 150 HA 0.00 0.29 0.70 -0.75 4.13 4.37 1bv3A1 VAL 150 HB 0.01 -0.00 0.17 -0.04 2.12 2.25 1bv3A1 VAL 150 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 1bv3A1 VAL 150 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.86 1bv3A1 GLY 151 H 0.00 0.63 0.04 -0.55 8.43 8.55 1bv3A1 GLY 151 HA2 0.01 0.06 0.34 -0.51 4.01 3.90 1bv3A1 GLY 151 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 1bv3A1 SER 152 H 0.01 0.16 0.04 -0.55 8.46 8.12 1bv3A1 SER 152 HA 0.00 0.04 0.48 -0.75 4.49 4.25 1bv3A1 SER 152 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1bv3A1 SER 152 HB3 0.01 0.07 0.00 -0.04 3.93 3.97 1bv3A1 ALA 153 H -0.00 0.12 0.12 -0.55 8.40 8.09 1bv3A1 ALA 153 HA -0.01 -0.24 0.42 -0.75 4.34 3.76 1bv3A1 ALA 153 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1bv3A1 LYS 154 H 0.01 0.01 0.23 -0.55 8.42 8.11 1bv3A1 LYS 154 HA 0.03 0.24 0.84 -0.75 4.32 4.68 1bv3A1 LYS 154 HB2 0.04 0.47 0.25 -0.04 1.87 2.59 1bv3A1 LYS 154 HB3 0.06 -0.17 0.24 -0.04 1.79 1.88 1bv3A1 LYS 154 HG2 0.10 0.02 -0.02 -0.04 1.46 1.52 1bv3A1 LYS 154 HG3 0.07 -0.19 -0.04 -0.04 1.46 1.26 1bv3A1 LYS 154 HD2 0.04 0.08 0.11 -0.04 1.69 1.88 1bv3A1 LYS 154 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1bv3A1 LYS 154 HE2 0.05 0.12 0.09 -0.04 2.99 3.22 1bv3A1 LYS 154 HE3 0.03 -0.05 0.07 -0.04 2.99 3.00 1bv3A1 PRO 155 HA 0.04 0.03 0.35 -0.51 4.44 4.35 1bv3A1 PRO 155 HB2 0.03 0.07 0.05 -0.04 2.28 2.39 1bv3A1 PRO 155 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1bv3A1 PRO 155 HG2 0.02 0.09 0.12 -0.04 2.03 2.21 1bv3A1 PRO 155 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1bv3A1 PRO 155 HD2 0.03 0.16 0.27 -0.04 3.68 4.10 1bv3A1 PRO 155 HD3 0.02 0.45 0.24 -0.04 3.65 4.31 1bv3A1 GLY 156 H 0.07 0.22 -0.17 -0.55 8.43 8.00 1bv3A1 GLY 156 HA2 0.09 0.06 0.23 -0.51 4.01 3.88 1bv3A1 GLY 156 HA3 0.08 0.18 0.26 -0.51 4.01 4.02 1bv3A1 LEU 157 H 0.13 0.53 -0.56 -0.55 8.37 7.91 1bv3A1 LEU 157 HA 0.30 0.14 0.55 -0.75 4.35 4.59 1bv3A1 LEU 157 HB2 0.15 0.03 -0.01 -0.04 1.64 1.77 1bv3A1 LEU 157 HB3 0.08 0.10 0.12 -0.04 1.64 1.90 1bv3A1 LEU 157 HG 0.10 -0.08 -0.06 -0.04 1.64 1.56 1bv3A1 LEU 157 HD13 0.26 0.01 -0.01 -0.04 0.93 1.15 1bv3A1 LEU 157 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1bv3A1 GLN 158 H 0.12 0.48 -0.06 -0.55 8.47 8.47 1bv3A1 GLN 158 HA 0.06 -0.03 0.21 -0.75 4.36 3.85 1bv3A1 GLN 158 HB2 0.05 -0.02 0.11 -0.04 2.15 2.24 1bv3A1 GLN 158 HB3 0.07 0.13 0.13 -0.04 2.02 2.31 1bv3A1 GLN 158 HG2 0.03 0.02 -0.01 -0.04 2.40 2.40 1bv3A1 GLN 158 HG3 0.04 0.01 -0.06 -0.04 2.39 2.34 1bv3A1 GLN 158 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1bv3A1 GLN 158 HE22 0.01 0.05 -0.04 -0.04 7.69 7.66 1bv3A1 LYS 159 H 0.23 0.21 -0.25 -0.55 8.42 8.06 1bv3A1 LYS 159 HA 0.15 0.06 0.36 -0.75 4.32 4.13 1bv3A1 LYS 159 HB2 0.38 0.03 0.03 -0.04 1.87 2.26 1bv3A1 LYS 159 HB3 0.34 0.05 -0.08 -0.04 1.79 2.07 1bv3A1 LYS 159 HG2 0.12 0.04 -0.01 -0.04 1.46 1.57 1bv3A1 LYS 159 HG3 0.12 -0.04 -0.03 -0.04 1.46 1.47 1bv3A1 LYS 159 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 1bv3A1 LYS 159 HD3 0.15 -0.01 -0.01 -0.04 1.68 1.78 1bv3A1 LYS 159 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.04 1bv3A1 LYS 159 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 1bv3A1 VAL 160 H 0.20 0.29 -0.31 -0.55 8.24 7.87 1bv3A1 VAL 160 HA -0.16 0.08 0.36 -0.75 4.13 3.66 1bv3A1 VAL 160 HB 0.11 0.17 0.12 -0.04 2.12 2.49 1bv3A1 VAL 160 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1bv3A1 VAL 160 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 1bv3A1 VAL 161 H 0.04 0.37 -0.09 -0.55 8.24 8.01 1bv3A1 VAL 161 HA -0.09 0.04 0.30 -0.75 4.13 3.63 1bv3A1 VAL 161 HB 0.01 0.08 0.11 -0.04 2.12 2.28 1bv3A1 VAL 161 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.81 1bv3A1 VAL 161 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1bv3A1 ASP 162 H 0.01 0.40 -0.45 -0.55 8.40 7.81 1bv3A1 ASP 162 HA -0.03 0.03 0.10 -0.75 4.63 3.97 1bv3A1 ASP 162 HB2 0.04 0.10 0.07 -0.04 2.71 2.89 1bv3A1 ASP 162 HB3 0.02 -0.03 0.04 -0.04 2.70 2.68 1bv3A1 VAL 163 H -0.10 0.41 -0.32 -0.55 8.24 7.68 1bv3A1 VAL 163 HA -0.06 0.13 0.77 -0.75 4.13 4.22 1bv3A1 VAL 163 HB 0.03 0.05 0.02 -0.04 2.12 2.18 1bv3A1 VAL 163 HG13 -0.45 0.04 -0.13 -0.04 0.97 0.39 1bv3A1 VAL 163 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.87 1bv3A1 LEU 164 H -0.21 0.43 -0.20 -0.55 8.37 7.85 1bv3A1 LEU 164 HA -0.33 0.02 0.32 -0.75 4.35 3.61 1bv3A1 LEU 164 HB2 -0.20 0.08 0.02 -0.04 1.64 1.50 1bv3A1 LEU 164 HB3 -0.28 0.01 -0.07 -0.04 1.64 1.26 1bv3A1 LEU 164 HG -0.39 0.22 0.04 -0.04 1.64 1.47 1bv3A1 LEU 164 HD13 -0.42 -0.02 -0.15 -0.04 0.93 0.30 1bv3A1 LEU 164 HD23 -1.11 -0.04 -0.11 -0.04 0.89 -0.41 1bv3A1 ASP 165 H -0.10 0.17 -0.39 -0.55 8.40 7.53 1bv3A1 ASP 165 HA -0.07 0.08 0.29 -0.75 4.63 4.18 1bv3A1 ASP 165 HB2 -0.05 0.06 -0.01 -0.04 2.71 2.67 1bv3A1 ASP 165 HB3 -0.04 0.01 -0.20 -0.04 2.70 2.43 1bv3A1 SER 166 H -0.09 0.44 -0.50 -0.55 8.46 7.77 1bv3A1 SER 166 HA -0.04 0.08 0.60 -0.75 4.49 4.38 1bv3A1 SER 166 HB2 -0.04 -0.04 0.11 -0.04 3.95 3.95 1bv3A1 SER 166 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.84 1bv3A1 ILE 167 H -0.11 0.53 -0.32 -0.55 8.25 7.81 1bv3A1 ILE 167 HA -0.05 0.08 0.69 -0.75 4.18 4.14 1bv3A1 ILE 167 HB -0.08 -0.03 0.03 -0.04 1.89 1.77 1bv3A1 ILE 167 HG12 -0.22 0.06 -0.15 -0.04 1.49 1.14 1bv3A1 ILE 167 HG13 -0.19 0.19 -0.03 -0.04 1.21 1.14 1bv3A1 ILE 167 HG23 -0.10 -0.01 -0.51 -0.04 0.93 0.26 1bv3A1 ILE 167 HD13 -0.22 -0.04 -0.20 -0.04 0.88 0.37 1bv3A1 LYS 168 H -0.05 0.16 -0.25 -0.55 8.42 7.74 1bv3A1 LYS 168 HA -0.05 0.06 0.26 -0.75 4.32 3.84 1bv3A1 LYS 168 HB2 -0.04 0.16 0.11 -0.04 1.87 2.06 1bv3A1 LYS 168 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 1bv3A1 LYS 168 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.28 1bv3A1 LYS 168 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 1bv3A1 LYS 168 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 1bv3A1 LYS 168 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 1bv3A1 LYS 168 HE2 -0.00 0.24 0.02 -0.04 2.99 3.21 1bv3A1 LYS 168 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 1bv3A1 THR 169 H -0.02 0.01 -0.22 -0.55 8.28 7.51 1bv3A1 THR 169 HA 0.01 0.33 0.84 -0.75 4.39 4.82 1bv3A1 THR 169 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 1bv3A1 THR 169 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1bv3A1 LYS 170 H 0.02 0.62 -0.02 -0.55 8.42 8.49 1bv3A1 LYS 170 HA 0.00 -0.04 0.34 -0.75 4.32 3.88 1bv3A1 LYS 170 HB2 0.03 0.28 -0.01 -0.04 1.87 2.13 1bv3A1 LYS 170 HB3 0.01 -0.14 -0.18 -0.04 1.79 1.44 1bv3A1 LYS 170 HG2 -0.01 -0.03 -0.29 -0.04 1.46 1.10 1bv3A1 LYS 170 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.10 1bv3A1 LYS 170 HD2 -0.02 0.10 0.01 -0.04 1.69 1.74 1bv3A1 LYS 170 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1bv3A1 LYS 170 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1bv3A1 LYS 170 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.93 1bv3A1 GLY 171 H -0.02 0.61 0.33 -0.55 8.43 8.80 1bv3A1 GLY 171 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.87 1bv3A1 GLY 171 HA3 -0.01 0.09 0.65 -0.51 4.01 4.23 1bv3A1 LYS 172 H -0.02 0.37 -0.10 -0.55 8.42 8.12 1bv3A1 LYS 172 HA -0.02 0.07 0.83 -0.75 4.32 4.45 1bv3A1 LYS 172 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.92 1bv3A1 LYS 172 HB3 -0.03 0.16 0.20 -0.04 1.79 2.08 1bv3A1 LYS 172 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.32 1bv3A1 LYS 172 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.37 1bv3A1 LYS 172 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 1bv3A1 LYS 172 HD3 -0.02 0.08 0.10 -0.04 1.68 1.80 1bv3A1 LYS 172 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1bv3A1 LYS 172 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1bv3A1 SER 173 H -0.03 0.23 0.29 -0.55 8.46 8.41 1bv3A1 SER 173 HA -0.05 0.22 0.78 -0.75 4.49 4.68 1bv3A1 SER 173 HB2 -0.04 0.03 0.09 -0.04 3.95 4.00 1bv3A1 SER 173 HB3 -0.03 0.02 -0.14 -0.04 3.93 3.74 1bv3A1 ALA 174 H -0.05 0.59 0.34 -0.55 8.40 8.73 1bv3A1 ALA 174 HA -0.01 0.11 0.79 -0.75 4.34 4.47 1bv3A1 ALA 174 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1bv3A1 ASP 175 H 0.01 0.11 0.17 -0.55 8.40 8.14 1bv3A1 ASP 175 HA 0.02 0.14 0.66 -0.75 4.63 4.70 1bv3A1 ASP 175 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 1bv3A1 ASP 175 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 1bv3A1 PHE 176 H 0.06 0.65 -0.18 -0.55 8.34 8.32 1bv3A1 PHE 176 HA -0.04 0.16 0.68 -0.75 4.62 4.66 1bv3A1 PHE 176 HB2 -0.09 0.09 -0.43 -0.04 3.15 2.67 1bv3A1 PHE 176 HB3 -0.14 -0.11 -0.24 -0.04 3.06 2.53 1bv3A1 PHE 176 HD2 -0.14 0.03 -0.07 -0.04 7.28 7.06 1bv3A1 PHE 176 HE2 -0.35 0.03 -0.16 -0.04 7.38 6.87 1bv3A1 PHE 176 HZ -0.31 -0.11 -0.32 -0.04 7.32 6.55 1bv3A1 THR 177 H -0.11 0.12 -0.07 -0.55 8.28 7.68 1bv3A1 THR 177 HA -0.12 0.38 0.68 -0.75 4.39 4.58 1bv3A1 THR 177 HB -0.05 -0.03 0.15 -0.04 4.32 4.35 1bv3A1 THR 177 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 1bv3A1 ASN 178 H -0.07 0.22 0.19 -0.55 8.53 8.33 1bv3A1 ASN 178 HA -0.03 0.08 0.30 -0.75 4.76 4.35 1bv3A1 ASN 178 HB2 -0.06 0.14 -0.23 -0.04 2.88 2.69 1bv3A1 ASN 178 HB3 -0.04 -0.00 0.14 -0.04 2.79 2.85 1bv3A1 ASN 178 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 1bv3A1 ASN 178 HD22 -0.02 0.05 0.06 -0.04 7.74 7.79 1bv3A1 PHE 179 H -0.02 0.06 -0.27 -0.55 8.34 7.56 1bv3A1 PHE 179 HA -0.09 0.11 0.59 -0.75 4.62 4.47 1bv3A1 PHE 179 HB2 -0.63 0.06 -0.18 -0.04 3.15 2.37 1bv3A1 PHE 179 HB3 -0.08 -0.03 -0.09 -0.04 3.06 2.82 1bv3A1 PHE 179 HD2 0.28 -0.02 -0.25 -0.04 7.28 7.25 1bv3A1 PHE 179 HE2 0.29 -0.00 -0.12 -0.04 7.38 7.51 1bv3A1 PHE 179 HZ 0.24 0.04 -0.09 -0.04 7.32 7.46 1bv3A1 ASP 180 H -0.70 0.17 0.08 -0.55 8.40 7.41 1bv3A1 ASP 180 HA -0.06 0.26 0.75 -0.75 4.63 4.83 1bv3A1 ASP 180 HB2 -0.12 0.11 -0.01 -0.04 2.71 2.66 1bv3A1 ASP 180 HB3 -0.23 -0.04 0.20 -0.04 2.70 2.59 1bv3A1 PRO 181 HA 0.12 0.12 0.39 -0.51 4.44 4.56 1bv3A1 PRO 181 HB2 -0.03 0.03 -0.06 -0.04 2.28 2.18 1bv3A1 PRO 181 HB3 0.23 0.05 0.00 -0.04 2.02 2.26 1bv3A1 PRO 181 HG2 -0.33 0.01 0.02 -0.04 2.03 1.69 1bv3A1 PRO 181 HG3 -0.19 0.06 -0.01 -0.04 2.03 1.85 1bv3A1 PRO 181 HD2 0.05 0.15 0.24 -0.04 3.68 4.08 1bv3A1 PRO 181 HD3 0.28 0.38 0.21 -0.04 3.65 4.48 1bv3A1 ARG 182 H 0.03 0.12 -0.40 -0.55 8.46 7.66 1bv3A1 ARG 182 HA 0.10 0.10 0.31 -0.75 4.34 4.09 1bv3A1 ARG 182 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 1bv3A1 ARG 182 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 1bv3A1 ARG 182 HG2 0.10 0.02 -0.04 -0.04 1.67 1.70 1bv3A1 ARG 182 HG3 0.15 -0.01 -0.06 -0.04 1.67 1.71 1bv3A1 ARG 182 HD2 0.01 0.05 -0.03 -0.04 3.22 3.22 1bv3A1 ARG 182 HD3 0.05 -0.14 -0.11 -0.04 3.22 2.98 1bv3A1 GLY 183 H -0.09 0.38 -0.44 -0.55 8.43 7.74 1bv3A1 GLY 183 HA2 -0.00 0.08 0.21 -0.51 4.01 3.79 1bv3A1 GLY 183 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.77 1bv3A1 LEU 184 H 0.04 0.47 -0.52 -0.55 8.37 7.81 1bv3A1 LEU 184 HA 0.08 0.07 0.72 -0.75 4.35 4.47 1bv3A1 LEU 184 HB2 -0.01 0.14 -0.07 -0.04 1.64 1.66 1bv3A1 LEU 184 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1bv3A1 LEU 184 HG 0.19 -0.04 -0.20 -0.04 1.64 1.55 1bv3A1 LEU 184 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1bv3A1 LEU 184 HD23 0.28 0.01 -0.26 -0.04 0.89 0.87 1bv3A1 LEU 185 H 0.03 0.34 -0.15 -0.55 8.37 8.05 1bv3A1 LEU 185 HA 0.01 0.14 0.80 -0.75 4.35 4.55 1bv3A1 LEU 185 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 1bv3A1 LEU 185 HB3 -0.02 0.11 -0.11 -0.04 1.64 1.58 1bv3A1 LEU 185 HG 0.04 -0.02 -0.01 -0.04 1.64 1.60 1bv3A1 LEU 185 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.70 1bv3A1 LEU 185 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 1bv3A1 PRO 186 HA 0.01 0.05 0.07 -0.51 4.44 4.05 1bv3A1 PRO 186 HB2 -0.02 -0.19 0.04 -0.04 2.28 2.07 1bv3A1 PRO 186 HB3 0.00 0.15 -0.11 -0.04 2.02 2.02 1bv3A1 PRO 186 HG2 -0.02 0.21 0.03 -0.04 2.03 2.22 1bv3A1 PRO 186 HG3 -0.00 0.17 0.10 -0.04 2.03 2.26 1bv3A1 PRO 186 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 1bv3A1 PRO 186 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1bv3A1 GLU 187 H -0.01 0.07 0.14 -0.55 8.60 8.26 1bv3A1 GLU 187 HA -0.02 0.12 0.51 -0.75 4.29 4.14 1bv3A1 GLU 187 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1bv3A1 GLU 187 HB3 -0.02 -0.05 0.17 -0.04 1.99 2.04 1bv3A1 GLU 187 HG2 -0.03 -0.00 -0.18 -0.04 2.34 2.09 1bv3A1 GLU 187 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1bv3A1 SER 188 H -0.04 0.03 0.02 -0.55 8.46 7.91 1bv3A1 SER 188 HA -0.05 0.16 0.68 -0.75 4.49 4.52 1bv3A1 SER 188 HB2 -0.08 0.03 0.08 -0.04 3.95 3.93 1bv3A1 SER 188 HB3 -0.10 0.01 0.06 -0.04 3.93 3.86 1bv3A1 LEU 189 H -0.04 0.13 0.16 -0.55 8.37 8.07 1bv3A1 LEU 189 HA -0.01 0.22 0.66 -0.75 4.35 4.46 1bv3A1 LEU 189 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.71 1bv3A1 LEU 189 HB3 0.01 -0.03 0.16 -0.04 1.64 1.73 1bv3A1 LEU 189 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 1bv3A1 LEU 189 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 1bv3A1 LEU 189 HD23 -0.05 0.05 -0.15 -0.04 0.89 0.69 1bv3A1 ASP 190 H -0.12 -0.00 -0.09 -0.55 8.40 7.65 1bv3A1 ASP 190 HA -0.08 0.09 0.36 -0.75 4.63 4.25 1bv3A1 ASP 190 HB2 -0.52 -0.06 -0.03 -0.04 2.71 2.06 1bv3A1 ASP 190 HB3 -0.60 0.02 -0.06 -0.04 2.70 2.02 1bv3A1 TYR 191 H -0.25 0.12 0.26 -0.55 8.29 7.87 1bv3A1 TYR 191 HA -0.17 0.12 1.01 -0.75 4.56 4.78 1bv3A1 TYR 191 HB2 0.06 0.12 -0.10 -0.04 3.06 3.10 1bv3A1 TYR 191 HB3 -0.03 0.06 -0.40 -0.04 2.98 2.58 1bv3A1 TYR 191 HD2 0.02 0.22 -0.24 -0.04 7.15 7.11 1bv3A1 TYR 191 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 1bv3A1 TRP 192 H 0.45 0.66 0.37 -0.55 7.97 8.90 1bv3A1 TRP 192 HA 0.14 0.29 1.12 -0.75 4.62 5.42 1bv3A1 TRP 192 HB2 0.18 -0.03 0.05 -0.04 3.23 3.39 1bv3A1 TRP 192 HB3 0.15 0.03 0.03 -0.04 3.23 3.40 1bv3A1 TRP 192 HD1 0.01 0.06 -0.23 -0.04 7.22 7.02 1bv3A1 TRP 192 HE1 0.05 0.03 -0.10 -0.04 10.20 10.14 1bv3A1 TRP 192 HE3 0.19 0.10 -0.12 -0.04 7.59 7.71 1bv3A1 TRP 192 HZ2 0.24 -0.01 -0.06 -0.04 7.44 7.56 1bv3A1 TRP 192 HZ3 0.30 0.12 -0.15 -0.04 7.13 7.36 1bv3A1 TRP 192 HH2 0.16 0.04 -0.02 -0.04 7.19 7.32 1bv3A1 THR 193 H 0.38 0.60 0.39 -0.55 8.28 9.10 1bv3A1 THR 193 HA 0.31 0.32 0.96 -0.75 4.39 5.23 1bv3A1 THR 193 HB 0.34 -0.07 -0.17 -0.04 4.32 4.38 1bv3A1 THR 193 HG23 0.21 -0.00 -0.05 -0.04 1.22 1.34 1bv3A1 TYR 194 H 0.11 0.46 0.32 -0.55 8.29 8.63 1bv3A1 TYR 194 HA 0.12 0.15 0.62 -0.75 4.56 4.70 1bv3A1 TYR 194 HB2 0.10 0.13 0.08 -0.04 3.06 3.33 1bv3A1 TYR 194 HB3 0.11 -0.06 -0.09 -0.04 2.98 2.89 1bv3A1 TYR 194 HD2 0.12 0.09 -0.24 -0.04 7.15 7.08 1bv3A1 TYR 194 HE2 -0.06 0.04 -0.24 -0.04 6.85 6.56 1bv3A1 PRO 195 HA -0.01 0.16 0.95 -0.51 4.44 5.03 1bv3A1 PRO 195 HB2 0.08 0.08 -0.02 -0.04 2.28 2.38 1bv3A1 PRO 195 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1bv3A1 PRO 195 HG2 0.13 0.06 0.17 -0.04 2.03 2.34 1bv3A1 PRO 195 HG3 0.09 -0.00 0.12 -0.04 2.03 2.20 1bv3A1 PRO 195 HD2 0.26 0.11 0.28 -0.04 3.68 4.30 1bv3A1 PRO 195 HD3 0.16 0.11 0.23 -0.04 3.65 4.11 1bv3A1 GLY 196 H 0.06 0.70 0.27 -0.55 8.43 8.92 1bv3A1 GLY 196 HA2 0.23 0.31 0.62 -0.51 4.01 4.67 1bv3A1 GLY 196 HA3 0.36 -0.13 0.11 -0.51 4.01 3.85 1bv3A1 SER 197 H 0.41 0.12 0.06 -0.55 8.46 8.51 1bv3A1 SER 197 HA 0.11 0.03 0.96 -0.75 4.49 4.83 1bv3A1 SER 197 HB2 0.08 0.11 -0.38 -0.04 3.95 3.72 1bv3A1 SER 197 HB3 0.13 0.16 -0.23 -0.04 3.93 3.94 1bv3A1 LEU 198 H 0.06 0.44 0.09 -0.55 8.37 8.42 1bv3A1 LEU 198 HA 0.20 0.03 0.58 -0.75 4.35 4.41 1bv3A1 LEU 198 HB2 -0.01 -0.08 0.03 -0.04 1.64 1.53 1bv3A1 LEU 198 HB3 0.06 -0.07 0.04 -0.04 1.64 1.63 1bv3A1 LEU 198 HG 0.02 0.06 0.04 -0.04 1.64 1.71 1bv3A1 LEU 198 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.85 1bv3A1 LEU 198 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 1bv3A1 THR 199 H 0.28 0.05 0.06 -0.55 8.28 8.12 1bv3A1 THR 199 HA 0.17 0.36 0.58 -0.75 4.39 4.75 1bv3A1 THR 199 HB 0.23 0.04 0.08 -0.04 4.32 4.62 1bv3A1 THR 199 HG23 0.21 0.03 -0.37 -0.04 1.22 1.05 1bv3A1 THR 200 H -0.04 0.02 -0.11 -0.55 8.28 7.60 1bv3A1 THR 200 HA -0.74 0.27 0.69 -0.75 4.39 3.85 1bv3A1 THR 200 HB -0.92 0.09 0.07 -0.04 4.32 3.52 1bv3A1 THR 200 HG23 0.20 -0.02 -0.12 -0.04 1.22 1.24 1bv3A1 PRO 201 HA -1.13 -0.04 0.46 -0.51 4.44 3.22 1bv3A1 PRO 201 HB2 -1.91 0.02 -0.00 -0.04 2.28 0.35 1bv3A1 PRO 201 HB3 -2.99 0.05 0.05 -0.04 2.02 -0.92 1bv3A1 PRO 201 HG2 -3.36 0.04 0.04 -0.04 2.03 -1.30 1bv3A1 PRO 201 HG3 -2.11 0.07 0.02 -0.04 2.03 -0.04 1bv3A1 PRO 201 HD2 -3.69 0.11 0.15 -0.04 3.68 0.21 1bv3A1 PRO 201 HD3 -2.94 0.22 0.08 -0.04 3.65 0.97 1bv3A1 PRO 202 HA -1.10 0.06 0.34 -0.51 4.44 3.22 1bv3A1 PRO 202 HB2 -0.09 0.02 0.01 -0.04 2.28 2.18 1bv3A1 PRO 202 HB3 -0.08 0.05 0.06 -0.04 2.02 2.01 1bv3A1 PRO 202 HG2 -0.11 -0.06 -0.03 -0.04 2.03 1.78 1bv3A1 PRO 202 HG3 -0.07 0.04 0.03 -0.04 2.03 2.00 1bv3A1 PRO 202 HD2 -0.17 0.09 0.26 -0.04 3.68 3.81 1bv3A1 PRO 202 HD3 -0.19 0.11 0.10 -0.04 3.65 3.64 1bv3A1 LEU 203 H -0.33 0.48 0.12 -0.55 8.37 8.10 1bv3A1 LEU 203 HA -0.11 0.23 0.10 -0.75 4.35 3.82 1bv3A1 LEU 203 HB2 -0.10 0.06 -0.49 -0.04 1.64 1.06 1bv3A1 LEU 203 HB3 -0.02 0.06 -0.09 -0.04 1.64 1.55 1bv3A1 LEU 203 HG -0.59 -0.21 -0.52 -0.04 1.64 0.28 1bv3A1 LEU 203 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 1bv3A1 LEU 203 HD23 -0.08 0.04 -0.43 -0.04 0.89 0.38 1bv3A1 LEU 204 H -0.08 -0.01 -0.15 -0.55 8.37 7.58 1bv3A1 LEU 204 HA -0.02 0.11 0.33 -0.75 4.35 4.02 1bv3A1 LEU 204 HB2 -0.05 -0.11 0.05 -0.04 1.64 1.49 1bv3A1 LEU 204 HB3 -0.05 0.12 -0.04 -0.04 1.64 1.63 1bv3A1 LEU 204 HG -0.07 -0.11 -0.12 -0.04 1.64 1.30 1bv3A1 LEU 204 HD13 -0.07 0.06 0.02 -0.04 0.93 0.90 1bv3A1 LEU 204 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 1bv3A1 GLU 205 H 0.00 0.14 0.05 -0.55 8.60 8.25 1bv3A1 GLU 205 HA 0.05 0.22 0.75 -0.75 4.29 4.55 1bv3A1 GLU 205 HB2 0.02 -0.06 0.15 -0.04 2.09 2.17 1bv3A1 GLU 205 HB3 0.05 0.07 0.15 -0.04 1.99 2.21 1bv3A1 GLU 205 HG2 0.07 0.14 -0.22 -0.04 2.34 2.29 1bv3A1 GLU 205 HG3 0.03 0.05 0.01 -0.04 2.34 2.40 1bv3A1 CYS 206 H -0.01 0.26 -0.03 -0.55 8.50 8.17 1bv3A1 CYS 206 HA -0.02 0.31 0.88 -0.75 4.58 4.99 1bv3A1 CYS 206 HB2 -0.07 -0.11 -0.06 -0.04 2.97 2.69 1bv3A1 CYS 206 HB3 -0.07 0.11 0.19 -0.04 2.97 3.16 1bv3A1 VAL 207 H -0.02 0.40 0.02 -0.55 8.24 8.09 1bv3A1 VAL 207 HA -0.13 0.33 0.79 -0.75 4.13 4.36 1bv3A1 VAL 207 HB -0.15 -0.02 -0.42 -0.04 2.12 1.49 1bv3A1 VAL 207 HG13 -1.07 -0.04 -0.51 -0.04 0.97 -0.68 1bv3A1 VAL 207 HG23 -0.13 -0.02 -0.36 -0.04 0.95 0.39 1bv3A1 THR 208 H -0.18 0.72 0.40 -0.55 8.28 8.66 1bv3A1 THR 208 HA -0.10 0.17 0.91 -0.75 4.39 4.61 1bv3A1 THR 208 HB -0.22 -0.05 0.15 -0.04 4.32 4.16 1bv3A1 THR 208 HG23 -0.11 -0.01 -0.22 -0.04 1.22 0.84 1bv3A1 TRP 209 H -0.09 0.61 0.24 -0.55 7.97 8.19 1bv3A1 TRP 209 HA -0.16 0.13 0.72 -0.75 4.62 4.56 1bv3A1 TRP 209 HB2 -0.87 0.15 0.13 -0.04 3.23 2.60 1bv3A1 TRP 209 HB3 -0.20 -0.05 -0.14 -0.04 3.23 2.79 1bv3A1 TRP 209 HD1 -0.43 0.05 -0.17 -0.04 7.22 6.63 1bv3A1 TRP 209 HE1 0.02 0.34 -0.05 -0.04 10.20 10.47 1bv3A1 TRP 209 HE3 -0.13 0.03 -0.13 -0.04 7.59 7.32 1bv3A1 TRP 209 HZ2 -0.02 0.04 -0.07 -0.04 7.44 7.36 1bv3A1 TRP 209 HZ3 -0.25 -0.02 -0.19 -0.04 7.13 6.62 1bv3A1 TRP 209 HH2 -1.17 -0.03 -0.11 -0.04 7.19 5.84 1bv3A1 ILE 210 H 0.10 0.61 0.31 -0.55 8.25 8.71 1bv3A1 ILE 210 HA 0.10 0.27 0.92 -0.75 4.18 4.72 1bv3A1 ILE 210 HB -0.15 -0.04 0.16 -0.04 1.89 1.82 1bv3A1 ILE 210 HG12 -0.28 0.01 -0.10 -0.04 1.49 1.08 1bv3A1 ILE 210 HG13 -0.14 -0.02 -0.77 -0.04 1.21 0.24 1bv3A1 ILE 210 HG23 -0.40 -0.02 -0.13 -0.04 0.93 0.35 1bv3A1 ILE 210 HD13 -0.34 -0.01 -0.17 -0.04 0.88 0.32 1bv3A1 VAL 211 H 0.29 0.69 0.26 -0.55 8.24 8.93 1bv3A1 VAL 211 HA 0.06 0.14 1.09 -0.75 4.13 4.66 1bv3A1 VAL 211 HB 0.37 -0.05 0.13 -0.04 2.12 2.54 1bv3A1 VAL 211 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.67 1bv3A1 VAL 211 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.54 1bv3A1 LEU 212 H 0.01 0.66 0.33 -0.55 8.37 8.82 1bv3A1 LEU 212 HA 0.06 0.13 0.54 -0.75 4.35 4.32 1bv3A1 LEU 212 HB2 0.00 -0.01 0.21 -0.04 1.64 1.80 1bv3A1 LEU 212 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.68 1bv3A1 LEU 212 HG -0.00 0.04 0.04 -0.04 1.64 1.68 1bv3A1 LEU 212 HD13 -0.02 0.02 0.04 -0.04 0.93 0.92 1bv3A1 LEU 212 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.68 1bv3A1 LYS 213 H -0.20 0.57 0.27 -0.55 8.42 8.50 1bv3A1 LYS 213 HA 0.12 0.06 0.50 -0.75 4.32 4.24 1bv3A1 LYS 213 HB2 -1.05 -0.03 -0.05 -0.04 1.87 0.69 1bv3A1 LYS 213 HB3 -0.54 -0.04 -0.01 -0.04 1.79 1.16 1bv3A1 LYS 213 HG2 -0.22 0.00 -0.29 -0.04 1.46 0.92 1bv3A1 LYS 213 HG3 -0.20 0.01 -0.01 -0.04 1.46 1.22 1bv3A1 LYS 213 HD2 -0.37 0.01 -0.07 -0.04 1.69 1.21 1bv3A1 LYS 213 HD3 -1.91 -0.01 -0.09 -0.04 1.68 -0.37 1bv3A1 LYS 213 HE2 -0.76 -0.05 -0.08 -0.04 2.99 2.06 1bv3A1 LYS 213 HE3 -0.34 0.01 -0.10 -0.04 2.99 2.51 1bv3A1 GLU 214 H -0.07 0.11 -0.11 -0.55 8.60 7.98 1bv3A1 GLU 214 HA 0.01 0.15 0.69 -0.75 4.29 4.39 1bv3A1 GLU 214 HB2 -0.08 -0.09 0.06 -0.04 2.09 1.93 1bv3A1 GLU 214 HB3 -0.04 0.05 0.15 -0.04 1.99 2.11 1bv3A1 GLU 214 HG2 -0.00 0.32 -0.12 -0.04 2.34 2.50 1bv3A1 GLU 214 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 1bv3A1 PRO 215 HA 0.03 0.15 0.60 -0.51 4.44 4.71 1bv3A1 PRO 215 HB2 -0.01 0.03 -0.14 -0.04 2.28 2.12 1bv3A1 PRO 215 HB3 -0.28 -0.06 -0.13 -0.04 2.02 1.50 1bv3A1 PRO 215 HG2 0.07 -0.03 -0.03 -0.04 2.03 2.00 1bv3A1 PRO 215 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1bv3A1 PRO 215 HD2 0.04 0.01 0.19 -0.04 3.68 3.87 1bv3A1 PRO 215 HD3 0.06 0.36 0.31 -0.04 3.65 4.34 1bv3A1 ILE 216 H 0.05 0.59 0.33 -0.55 8.25 8.68 1bv3A1 ILE 216 HA 0.04 0.11 0.83 -0.75 4.18 4.40 1bv3A1 ILE 216 HB 0.06 -0.01 0.01 -0.04 1.89 1.91 1bv3A1 ILE 216 HG12 0.08 0.08 -0.00 -0.04 1.49 1.61 1bv3A1 ILE 216 HG13 0.09 -0.11 0.01 -0.04 1.21 1.17 1bv3A1 ILE 216 HG23 0.04 0.05 -0.21 -0.04 0.93 0.76 1bv3A1 ILE 216 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 1bv3A1 SER 217 H 0.04 0.15 0.11 -0.55 8.46 8.21 1bv3A1 SER 217 HA 0.05 0.29 1.00 -0.75 4.49 5.08 1bv3A1 SER 217 HB2 0.02 0.02 0.00 -0.04 3.95 3.95 1bv3A1 SER 217 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.77 1bv3A1 VAL 218 H 0.01 0.61 0.30 -0.55 8.24 8.61 1bv3A1 VAL 218 HA -0.01 0.02 0.85 -0.75 4.13 4.24 1bv3A1 VAL 218 HB -0.12 -0.11 -0.05 -0.04 2.12 1.80 1bv3A1 VAL 218 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 1bv3A1 VAL 218 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 1bv3A1 SER 219 H -0.05 0.00 0.08 -0.55 8.46 7.94 1bv3A1 SER 219 HA -0.03 0.45 0.26 -0.75 4.49 4.42 1bv3A1 SER 219 HB2 -0.03 0.04 0.16 -0.04 3.95 4.07 1bv3A1 SER 219 HB3 -0.02 0.00 0.04 -0.04 3.93 3.90 1bv3A1 SER 220 H -0.03 0.26 0.20 -0.55 8.46 8.34 1bv3A1 SER 220 HA -0.06 0.11 0.47 -0.75 4.49 4.26 1bv3A1 SER 220 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1bv3A1 SER 220 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.94 1bv3A1 GLU 221 H -0.05 0.03 -0.16 -0.55 8.60 7.88 1bv3A1 GLU 221 HA -0.05 0.15 0.41 -0.75 4.29 4.04 1bv3A1 GLU 221 HB2 -0.04 -0.11 0.01 -0.04 2.09 1.90 1bv3A1 GLU 221 HB3 -0.04 0.08 -0.13 -0.04 1.99 1.86 1bv3A1 GLU 221 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.33 1bv3A1 GLU 221 HG3 -0.03 0.07 0.01 -0.04 2.34 2.36 1bv3A1 GLN 222 H -0.10 -0.05 -0.32 -0.55 8.47 7.45 1bv3A1 GLN 222 HA -0.13 0.14 0.53 -0.75 4.36 4.15 1bv3A1 GLN 222 HB2 -0.16 -0.02 0.09 -0.04 2.15 2.01 1bv3A1 GLN 222 HB3 -0.22 0.09 -0.06 -0.04 2.02 1.79 1bv3A1 GLN 222 HG2 -0.05 0.10 -0.02 -0.04 2.40 2.39 1bv3A1 GLN 222 HG3 -0.06 -0.07 0.00 -0.04 2.39 2.23 1bv3A1 GLN 222 HE21 0.02 0.29 -0.01 -0.04 6.97 7.23 1bv3A1 GLN 222 HE22 0.01 0.04 -0.05 -0.04 7.69 7.64 1bv3A1 VAL 223 H -0.25 0.46 -0.17 -0.55 8.24 7.73 1bv3A1 VAL 223 HA -1.00 0.05 0.24 -0.75 4.13 2.66 1bv3A1 VAL 223 HB -0.16 0.07 -0.17 -0.04 2.12 1.82 1bv3A1 VAL 223 HG13 -0.28 0.01 -0.06 -0.04 0.97 0.60 1bv3A1 VAL 223 HG23 -0.17 0.03 -0.07 -0.04 0.95 0.70 1bv3A1 LEU 224 H -0.14 0.37 -0.36 -0.55 8.37 7.69 1bv3A1 LEU 224 HA -0.05 0.06 0.40 -0.75 4.35 4.02 1bv3A1 LEU 224 HB2 -0.06 0.05 0.16 -0.04 1.64 1.75 1bv3A1 LEU 224 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 1bv3A1 LEU 224 HG -0.04 0.03 0.06 -0.04 1.64 1.65 1bv3A1 LEU 224 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 1bv3A1 LEU 224 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1bv3A1 LYS 225 H -0.13 0.30 -0.42 -0.55 8.42 7.61 1bv3A1 LYS 225 HA -0.04 0.05 0.30 -0.75 4.32 3.87 1bv3A1 LYS 225 HB2 -0.07 0.12 0.13 -0.04 1.87 2.00 1bv3A1 LYS 225 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 1bv3A1 LYS 225 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1bv3A1 LYS 225 HG3 -0.06 0.09 0.04 -0.04 1.46 1.48 1bv3A1 LYS 225 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 1bv3A1 LYS 225 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.57 1bv3A1 LYS 225 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1bv3A1 LYS 225 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 1bv3A1 PHE 226 H -0.12 0.31 -0.29 -0.55 8.34 7.69 1bv3A1 PHE 226 HA -0.46 0.03 0.41 -0.75 4.62 3.85 1bv3A1 PHE 226 HB2 -0.80 0.22 0.07 -0.04 3.15 2.60 1bv3A1 PHE 226 HB3 -2.21 -0.02 -0.10 -0.04 3.06 0.70 1bv3A1 PHE 226 HD2 -0.81 0.00 -0.10 -0.04 7.28 6.33 1bv3A1 PHE 226 HE2 -0.49 -0.04 -0.13 -0.04 7.38 6.68 1bv3A1 PHE 226 HZ -1.07 -0.04 -0.12 -0.04 7.32 6.05 1bv3A1 ARG 227 H -0.01 0.34 -0.30 -0.55 8.46 7.93 1bv3A1 ARG 227 HA 0.43 0.24 0.52 -0.75 4.34 4.77 1bv3A1 ARG 227 HB2 0.08 0.10 0.07 -0.04 1.90 2.11 1bv3A1 ARG 227 HB3 0.16 -0.08 0.13 -0.04 1.80 1.97 1bv3A1 ARG 227 HG2 0.41 0.05 0.05 -0.04 1.67 2.14 1bv3A1 ARG 227 HG3 0.08 0.12 0.05 -0.04 1.67 1.87 1bv3A1 ARG 227 HD2 0.07 -0.09 -0.02 -0.04 3.22 3.13 1bv3A1 ARG 227 HD3 0.14 -0.00 0.05 -0.04 3.22 3.37 1bv3A1 LYS 228 H 0.02 0.26 -0.62 -0.55 8.42 7.53 1bv3A1 LYS 228 HA 0.04 0.11 0.77 -0.75 4.32 4.48 1bv3A1 LYS 228 HB2 -0.02 0.09 0.04 -0.04 1.87 1.94 1bv3A1 LYS 228 HB3 -0.00 -0.08 0.12 -0.04 1.79 1.79 1bv3A1 LYS 228 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1bv3A1 LYS 228 HG3 0.00 0.21 -0.08 -0.04 1.46 1.55 1bv3A1 LYS 228 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1bv3A1 LYS 228 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1bv3A1 LYS 228 HE2 -0.02 0.03 -0.31 -0.04 2.99 2.64 1bv3A1 LYS 228 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1bv3A1 LEU 229 H 0.08 0.31 -0.26 -0.55 8.37 7.95 1bv3A1 LEU 229 HA -0.00 0.10 0.44 -0.75 4.35 4.13 1bv3A1 LEU 229 HB2 0.21 0.15 0.09 -0.04 1.64 2.05 1bv3A1 LEU 229 HB3 0.08 0.00 0.03 -0.04 1.64 1.71 1bv3A1 LEU 229 HG -0.08 -0.01 0.04 -0.04 1.64 1.54 1bv3A1 LEU 229 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.82 1bv3A1 LEU 229 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.71 1bv3A1 ASN 230 H 0.01 0.57 0.35 -0.55 8.53 8.92 1bv3A1 ASN 230 HA -0.02 0.20 1.12 -0.75 4.76 5.31 1bv3A1 ASN 230 HB2 0.02 0.20 0.11 -0.04 2.88 3.17 1bv3A1 ASN 230 HB3 0.05 -0.14 -0.04 -0.04 2.79 2.62 1bv3A1 ASN 230 HD21 0.02 -0.07 -0.17 -0.04 7.03 6.76 1bv3A1 ASN 230 HD22 0.02 0.23 -0.51 -0.04 7.74 7.44 1bv3A1 PHE 231 H 0.11 0.49 0.20 -0.55 8.34 8.59 1bv3A1 PHE 231 HA 0.03 0.03 0.55 -0.75 4.62 4.47 1bv3A1 PHE 231 HB2 0.03 -0.03 0.12 -0.04 3.15 3.23 1bv3A1 PHE 231 HB3 0.01 0.03 0.02 -0.04 3.06 3.08 1bv3A1 PHE 231 HD2 0.04 0.10 -0.07 -0.04 7.28 7.31 1bv3A1 PHE 231 HE2 0.03 0.06 0.05 -0.04 7.38 7.48 1bv3A1 PHE 231 HZ -0.11 0.14 -0.07 -0.04 7.32 7.24 1bv3A1 ASN 232 H 0.14 0.01 0.03 -0.55 8.53 8.17 1bv3A1 ASN 232 HA 0.06 0.13 0.58 -0.75 4.76 4.77 1bv3A1 ASN 232 HB2 0.04 0.03 -0.01 -0.04 2.88 2.91 1bv3A1 ASN 232 HB3 0.07 0.01 0.10 -0.04 2.79 2.93 1bv3A1 ASN 232 HD21 0.03 -0.12 -0.20 -0.04 7.03 6.69 1bv3A1 ASN 232 HD22 0.03 0.41 -0.32 -0.04 7.74 7.82 1bv3A1 GLY 233 H 0.02 0.10 0.14 -0.55 8.43 8.15 1bv3A1 GLY 233 HA2 0.01 0.08 0.52 -0.51 4.01 4.11 1bv3A1 GLY 233 HA3 0.01 0.08 0.33 -0.51 4.01 3.91 1bv3A1 GLU 234 H 0.00 0.16 0.11 -0.55 8.60 8.33 1bv3A1 GLU 234 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1bv3A1 GLU 234 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1bv3A1 GLU 234 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 1bv3A1 GLU 234 HG2 0.00 0.03 -0.10 -0.04 2.34 2.22 1bv3A1 GLU 234 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 1bv3A1 GLY 235 H 0.01 0.12 0.15 -0.55 8.43 8.16 1bv3A1 GLY 235 HA2 0.00 -0.04 0.29 -0.51 4.01 3.76 1bv3A1 GLY 235 HA3 0.00 0.05 0.27 -0.51 4.01 3.82 1bv3A1 GLU 236 H 0.01 0.30 -0.21 -0.55 8.60 8.15 1bv3A1 GLU 236 HA 0.01 0.18 0.89 -0.75 4.29 4.61 1bv3A1 GLU 236 HB2 0.02 0.02 0.01 -0.04 2.09 2.09 1bv3A1 GLU 236 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 1bv3A1 GLU 236 HG2 0.00 0.02 -0.12 -0.04 2.34 2.21 1bv3A1 GLU 236 HG3 0.01 0.10 -0.43 -0.04 2.34 1.98 1bv3A1 PRO 237 HA 0.02 -0.01 0.48 -0.51 4.44 4.42 1bv3A1 PRO 237 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 1bv3A1 PRO 237 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 1bv3A1 PRO 237 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1bv3A1 PRO 237 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1bv3A1 PRO 237 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1bv3A1 PRO 237 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1bv3A1 GLU 238 H 0.03 0.07 0.17 -0.55 8.60 8.32 1bv3A1 GLU 238 HA 0.05 0.09 0.53 -0.75 4.29 4.20 1bv3A1 GLU 238 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1bv3A1 GLU 238 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 1bv3A1 GLU 238 HG2 0.04 -0.05 -0.42 -0.04 2.34 1.87 1bv3A1 GLU 238 HG3 0.04 0.04 -0.15 -0.04 2.34 2.23 1bv3A1 GLU 239 H 0.09 0.18 0.11 -0.55 8.60 8.42 1bv3A1 GLU 239 HA 0.11 0.16 0.87 -0.75 4.29 4.67 1bv3A1 GLU 239 HB2 0.25 -0.10 0.16 -0.04 2.09 2.35 1bv3A1 GLU 239 HB3 0.23 0.06 0.10 -0.04 1.99 2.34 1bv3A1 GLU 239 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.30 1bv3A1 GLU 239 HG3 0.08 0.03 -0.54 -0.04 2.34 1.87 1bv3A1 LEU 240 H 0.08 0.10 0.08 -0.55 8.37 8.08 1bv3A1 LEU 240 HA 0.01 0.28 0.73 -0.75 4.35 4.61 1bv3A1 LEU 240 HB2 0.07 -0.12 0.07 -0.04 1.64 1.61 1bv3A1 LEU 240 HB3 0.06 0.27 -0.01 -0.04 1.64 1.91 1bv3A1 LEU 240 HG 0.05 -0.13 0.01 -0.04 1.64 1.53 1bv3A1 LEU 240 HD13 0.06 0.00 0.03 -0.04 0.93 0.97 1bv3A1 LEU 240 HD23 0.04 0.04 -0.03 -0.04 0.89 0.89 1bv3A1 MET 241 H -0.10 0.76 0.01 -0.55 8.47 8.60 1bv3A1 MET 241 HA -1.88 0.06 0.47 -0.75 4.52 2.41 1bv3A1 MET 241 HB2 -0.38 -0.05 -0.38 -0.04 2.15 1.30 1bv3A1 MET 241 HB3 0.08 0.04 0.01 -0.04 2.03 2.11 1bv3A1 MET 241 HG2 -0.61 -0.03 -0.19 -0.04 2.63 1.76 1bv3A1 MET 241 HG3 -0.88 0.04 -0.11 -0.04 2.56 1.57 1bv3A1 MET 241 HE3 0.05 -0.02 -0.18 -0.04 2.10 1.91 1bv3A1 VAL 242 H -0.23 0.43 0.14 -0.55 8.24 8.03 1bv3A1 VAL 242 HA -0.06 0.19 0.36 -0.75 4.13 3.86 1bv3A1 VAL 242 HB 0.16 -0.16 -0.20 -0.04 2.12 1.88 1bv3A1 VAL 242 HG13 0.23 0.04 -0.11 -0.04 0.97 1.09 1bv3A1 VAL 242 HG23 0.10 0.03 -0.17 -0.04 0.95 0.87 1bv3A1 ASP 243 H 0.05 0.16 0.04 -0.55 8.40 8.10 1bv3A1 ASP 243 HA 0.39 0.06 0.49 -0.75 4.63 4.82 1bv3A1 ASP 243 HB2 0.00 0.17 0.09 -0.04 2.71 2.93 1bv3A1 ASP 243 HB3 -0.28 0.04 0.28 -0.04 2.70 2.69 1bv3A1 ASN 244 H -0.37 0.13 -0.11 -0.55 8.53 7.63 1bv3A1 ASN 244 HA -1.40 0.25 0.86 -0.75 4.76 3.71 1bv3A1 ASN 244 HB2 -0.51 0.05 0.19 -0.04 2.88 2.56 1bv3A1 ASN 244 HB3 -0.29 0.02 -0.01 -0.04 2.79 2.47 1bv3A1 ASN 244 HD21 -1.69 -0.08 0.01 -0.04 7.03 5.23 1bv3A1 ASN 244 HD22 -0.49 0.31 0.05 -0.04 7.74 7.57 1bv3A1 TRP 245 H -0.67 0.20 -0.60 -0.55 7.97 6.35 1bv3A1 TRP 245 HA 0.15 0.19 0.90 -0.75 4.62 5.11 1bv3A1 TRP 245 HB2 0.05 0.13 -0.27 -0.04 3.23 3.10 1bv3A1 TRP 245 HB3 0.09 0.09 -0.25 -0.04 3.23 3.12 1bv3A1 TRP 245 HD1 -0.03 0.06 -0.16 -0.04 7.22 7.05 1bv3A1 TRP 245 HE1 0.03 -0.14 -0.02 -0.04 10.20 10.02 1bv3A1 TRP 245 HE3 0.02 0.22 -0.62 -0.04 7.59 7.17 1bv3A1 TRP 245 HZ2 0.02 -0.07 -0.04 -0.04 7.44 7.32 1bv3A1 TRP 245 HZ3 -0.01 -0.05 -0.12 -0.04 7.13 6.91 1bv3A1 TRP 245 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.08 1bv3A1 ARG 246 H 0.33 0.11 0.10 -0.55 8.46 8.45 1bv3A1 ARG 246 HA -0.00 0.12 0.78 -0.75 4.34 4.49 1bv3A1 ARG 246 HB2 0.37 0.04 0.10 -0.04 1.90 2.38 1bv3A1 ARG 246 HB3 0.19 -0.07 0.17 -0.04 1.80 2.05 1bv3A1 ARG 246 HG2 0.02 0.23 -0.03 -0.04 1.67 1.84 1bv3A1 ARG 246 HG3 -0.18 -0.12 0.09 -0.04 1.67 1.42 1bv3A1 ARG 246 HD2 0.42 0.06 0.06 -0.04 3.22 3.72 1bv3A1 ARG 246 HD3 0.15 0.18 0.14 -0.04 3.22 3.65 1bv3A1 PRO 247 HA 0.37 0.02 0.47 -0.51 4.44 4.79 1bv3A1 PRO 247 HB2 0.03 0.12 -0.05 -0.04 2.28 2.34 1bv3A1 PRO 247 HB3 0.15 -0.05 0.08 -0.04 2.02 2.16 1bv3A1 PRO 247 HG2 -0.11 0.03 0.02 -0.04 2.03 1.93 1bv3A1 PRO 247 HG3 -0.14 -0.01 0.07 -0.04 2.03 1.90 1bv3A1 PRO 247 HD2 -0.17 0.10 0.22 -0.04 3.68 3.79 1bv3A1 PRO 247 HD3 -0.23 0.23 0.27 -0.04 3.65 3.88 1bv3A1 ALA 248 H 0.07 -0.01 0.04 -0.55 8.40 7.97 1bv3A1 ALA 248 HA -0.05 0.17 0.21 -0.75 4.34 3.92 1bv3A1 ALA 248 HB3 -0.05 -0.04 -0.10 -0.04 1.41 1.18 1bv3A1 GLN 249 H -0.06 0.62 0.16 -0.55 8.47 8.65 1bv3A1 GLN 249 HA -0.02 0.13 0.90 -0.75 4.36 4.61 1bv3A1 GLN 249 HB2 -0.00 0.12 -0.32 -0.04 2.15 1.90 1bv3A1 GLN 249 HB3 0.01 -0.00 -0.09 -0.04 2.02 1.90 1bv3A1 GLN 249 HG2 -0.01 0.07 -0.31 -0.04 2.40 2.11 1bv3A1 GLN 249 HG3 0.03 0.00 -0.34 -0.04 2.39 2.04 1bv3A1 GLN 249 HE21 -0.04 -0.16 -0.16 -0.04 6.97 6.57 1bv3A1 GLN 249 HE22 -0.01 0.50 -0.27 -0.04 7.69 7.87 1bv3A1 PRO 250 HA -0.03 -0.07 0.15 -0.51 4.44 3.98 1bv3A1 PRO 250 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.30 1bv3A1 PRO 250 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 1bv3A1 PRO 250 HG2 -0.01 0.09 0.07 -0.04 2.03 2.14 1bv3A1 PRO 250 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 1bv3A1 PRO 250 HD2 -0.01 0.21 0.13 -0.04 3.68 3.97 1bv3A1 PRO 250 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 1bv3A1 LEU 251 H -0.04 0.02 0.18 -0.55 8.37 7.99 1bv3A1 LEU 251 HA -0.04 0.19 0.48 -0.75 4.35 4.22 1bv3A1 LEU 251 HB2 -0.07 -0.07 0.17 -0.04 1.64 1.63 1bv3A1 LEU 251 HB3 -0.03 -0.00 0.11 -0.04 1.64 1.68 1bv3A1 LEU 251 HG -0.02 0.10 -0.04 -0.04 1.64 1.63 1bv3A1 LEU 251 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.71 1bv3A1 LEU 251 HD23 -0.07 -0.04 0.03 -0.04 0.89 0.77 1bv3A1 LYS 252 H -0.01 -0.08 -0.13 -0.55 8.42 7.64 1bv3A1 LYS 252 HA 0.00 -0.05 0.30 -0.75 4.32 3.81 1bv3A1 LYS 252 HB2 0.03 0.37 -0.03 -0.04 1.87 2.20 1bv3A1 LYS 252 HB3 0.02 -0.17 0.22 -0.04 1.79 1.83 1bv3A1 LYS 252 HG2 0.01 -0.10 0.00 -0.04 1.46 1.32 1bv3A1 LYS 252 HG3 0.01 0.05 -0.26 -0.04 1.46 1.21 1bv3A1 LYS 252 HD2 0.02 0.17 0.00 -0.04 1.69 1.85 1bv3A1 LYS 252 HD3 0.02 -0.10 0.02 -0.04 1.68 1.57 1bv3A1 LYS 252 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.82 1bv3A1 LYS 252 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.85 1bv3A1 ASN 253 H 0.03 0.17 0.10 -0.55 8.53 8.29 1bv3A1 ASN 253 HA 0.02 0.10 0.62 -0.75 4.76 4.75 1bv3A1 ASN 253 HB2 0.02 -0.03 0.17 -0.04 2.88 3.00 1bv3A1 ASN 253 HB3 0.03 0.02 0.28 -0.04 2.79 3.08 1bv3A1 ASN 253 HD21 0.02 -0.04 0.03 -0.04 7.03 6.99 1bv3A1 ASN 253 HD22 0.02 0.02 0.09 -0.04 7.74 7.83 1bv3A1 ARG 254 H 0.02 0.37 -0.37 -0.55 8.46 7.94 1bv3A1 ARG 254 HA 0.06 0.16 0.81 -0.75 4.34 4.62 1bv3A1 ARG 254 HB2 0.06 0.05 0.02 -0.04 1.90 1.98 1bv3A1 ARG 254 HB3 0.13 -0.03 0.05 -0.04 1.80 1.91 1bv3A1 ARG 254 HG2 0.10 -0.05 0.09 -0.04 1.67 1.77 1bv3A1 ARG 254 HG3 0.07 -0.03 -0.25 -0.04 1.67 1.42 1bv3A1 ARG 254 HD2 0.28 -0.06 0.06 -0.04 3.22 3.46 1bv3A1 ARG 254 HD3 0.17 0.00 0.10 -0.04 3.22 3.45 1bv3A1 GLN 255 H 0.07 0.19 0.15 -0.55 8.47 8.34 1bv3A1 GLN 255 HA 0.03 0.14 0.89 -0.75 4.36 4.66 1bv3A1 GLN 255 HB2 0.04 -0.03 -0.00 -0.04 2.15 2.12 1bv3A1 GLN 255 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 1bv3A1 GLN 255 HG2 0.04 0.11 -0.08 -0.04 2.40 2.43 1bv3A1 GLN 255 HG3 0.03 0.02 0.05 -0.04 2.39 2.45 1bv3A1 GLN 255 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1bv3A1 GLN 255 HE22 0.02 0.07 -0.00 -0.04 7.69 7.74 1bv3A1 ILE 256 H 0.02 0.13 0.13 -0.55 8.25 7.98 1bv3A1 ILE 256 HA 0.16 0.31 1.02 -0.75 4.18 4.92 1bv3A1 ILE 256 HB -0.02 -0.09 0.12 -0.04 1.89 1.86 1bv3A1 ILE 256 HG12 -0.07 0.11 -0.11 -0.04 1.49 1.37 1bv3A1 ILE 256 HG13 -0.08 0.00 -0.08 -0.04 1.21 1.01 1bv3A1 ILE 256 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 1bv3A1 ILE 256 HD13 -0.29 -0.03 -0.07 -0.04 0.88 0.45 1bv3A1 LYS 257 H 0.20 0.62 0.38 -0.55 8.42 9.06 1bv3A1 LYS 257 HA 0.07 0.24 1.12 -0.75 4.32 5.00 1bv3A1 LYS 257 HB2 0.10 -0.05 0.08 -0.04 1.87 1.96 1bv3A1 LYS 257 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 1bv3A1 LYS 257 HG2 0.04 0.03 -0.10 -0.04 1.46 1.38 1bv3A1 LYS 257 HG3 0.09 0.08 -0.12 -0.04 1.46 1.47 1bv3A1 LYS 257 HD2 0.06 0.03 -0.02 -0.04 1.69 1.71 1bv3A1 LYS 257 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1bv3A1 LYS 257 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1bv3A1 LYS 257 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1bv3A1 ALA 258 H -0.02 0.56 0.22 -0.55 8.40 8.61 1bv3A1 ALA 258 HA -0.14 0.27 1.14 -0.75 4.34 4.85 1bv3A1 ALA 258 HB3 -0.50 -0.02 -0.02 -0.04 1.41 0.83 1bv3A1 SER 259 H -0.37 0.61 0.36 -0.55 8.46 8.51 1bv3A1 SER 259 HA -0.24 0.20 0.66 -0.75 4.49 4.36 1bv3A1 SER 259 HB2 -0.46 0.06 0.10 -0.04 3.95 3.61 1bv3A1 SER 259 HB3 -1.71 0.06 0.09 -0.04 3.93 2.33 1bv3A1 PHE 260 H -0.52 0.17 -0.23 -0.55 8.34 7.21 1bv3A1 PHE 260 HA -0.06 0.18 0.85 -0.75 4.62 4.84 1bv3A1 PHE 260 HB2 -0.14 -0.03 0.03 -0.04 3.15 2.96 1bv3A1 PHE 260 HB3 -0.17 -0.01 -0.17 -0.04 3.06 2.66 1bv3A1 PHE 260 HD2 -0.28 -0.10 -0.10 -0.04 7.28 6.76 1bv3A1 PHE 260 HE2 -0.70 0.04 -0.14 -0.04 7.38 6.54 1bv3A1 PHE 260 HZ -0.64 0.02 -0.08 -0.04 7.32 6.58 1bv3A1 LYS 261 H -0.17 0.14 0.03 -0.55 8.42 7.87 1bv3A1 LYS 261 HA -0.39 0.17 0.44 -0.75 4.32 3.78 1bv3A1 LYS 261 HB2 -0.57 0.03 0.05 -0.04 1.87 1.34 1bv3A1 LYS 261 HB3 -0.20 0.01 0.07 -0.04 1.79 1.63 1bv3A1 LYS 261 HG2 -0.17 0.01 0.03 -0.04 1.46 1.28 1bv3A1 LYS 261 HG3 -0.34 0.03 0.04 -0.04 1.46 1.15 1bv3A1 LYS 261 HD2 -0.57 0.02 -0.03 -0.04 1.69 1.07 1bv3A1 LYS 261 HD3 -0.27 -0.01 0.00 -0.04 1.68 1.37 1bv3A1 LYS 261 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.89 1bv3A1 LYS 261 HE3 -0.09 -0.01 0.00 -0.04 2.99 2.86