============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 7 0.840 23.039 13.521 11.282 -99.200 -91.000 TYR 12 0.840 18.744 14.562 9.668 -99.200 -91.000 TRP 26 1.040 31.039 17.456 -9.960 -99.200 -91.000 TRP6 26 1.020 29.459 19.212 -10.193 -99.200 -91.000 PHE 28 1.000 25.013 11.125 -8.419 -99.200 -91.000 TYR 67 0.840 37.576 22.183 -6.542 -99.200 -91.000 PHE 72 1.000 27.610 22.468 -0.663 -99.200 -91.000 TYR 74 0.840 23.204 26.267 -10.361 -99.200 -91.000 TYR 87 0.840 17.925 19.616 -14.822 -99.200 -91.000 TYR 89 0.840 23.316 11.295 -13.149 -99.200 -91.000 TYR 98 0.840 16.281 26.346 -11.467 -99.200 -91.000 TYR 110 0.840 30.890 27.810 0.126 -99.200 -91.000 PHE 142 1.000 37.027 3.937 -1.206 -99.200 -91.000 PHE 144 1.000 38.503 -5.699 -6.429 -99.200 -91.000 TYR 145 0.840 34.214 -1.445 3.189 -99.200 -91.000 TYR 150 0.840 40.295 1.718 2.640 -99.200 -91.000 TYR 151 0.840 45.353 2.839 8.325 -99.200 -91.000 HIS 162 0.900 34.182 8.828 -5.492 -99.200 -91.000 TYR 169 0.840 30.502 11.353 15.090 -99.200 -91.000 HIS 177 0.900 32.454 3.640 12.020 -99.200 -91.000 TRP 178 1.040 35.706 10.108 9.527 -99.200 -91.000 TRP6 178 1.020 34.729 11.889 10.762 -99.200 -91.000 TRP 184 1.040 32.003 4.710 -7.072 -99.200 -91.000 TRP6 184 1.020 34.055 3.970 -6.130 -99.200 -91.000 TRP 188 1.040 31.973 -0.017 -4.090 -99.200 -91.000 TRP6 188 1.020 32.149 1.169 -2.072 -99.200 -91.000 TYR 193 0.840 25.409 4.243 3.109 -99.200 -91.000 PHE 212 1.000 28.646 23.117 7.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bgoA1 ALA 1 HA 0.05 0.00 0.13 -0.75 4.34 3.77 1bgoA1 ALA 1 HB3 0.06 -0.03 -0.04 -0.04 1.41 1.35 1bgoA1 PRO 2 HA 0.02 0.04 0.53 -0.51 4.44 4.52 1bgoA1 PRO 2 HB2 -0.05 -0.01 -0.10 -0.04 2.28 2.07 1bgoA1 PRO 2 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 1bgoA1 PRO 2 HG2 -0.03 0.08 0.04 -0.04 2.03 2.08 1bgoA1 PRO 2 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 1bgoA1 PRO 2 HD2 0.12 0.06 0.10 -0.04 3.68 3.91 1bgoA1 PRO 2 HD3 0.05 0.15 0.08 -0.04 3.65 3.89 1bgoA1 ASP 3 H -0.00 0.11 0.15 -0.55 8.40 8.11 1bgoA1 ASP 3 HA 0.06 0.12 0.46 -0.75 4.63 4.51 1bgoA1 ASP 3 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 1bgoA1 ASP 3 HB3 -0.02 -0.04 -0.04 -0.04 2.70 2.55 1bgoA1 SER 4 H -0.09 0.18 -0.13 -0.55 8.46 7.87 1bgoA1 SER 4 HA -0.44 0.14 0.34 -0.75 4.49 3.78 1bgoA1 SER 4 HB2 -0.19 0.08 0.19 -0.04 3.95 3.99 1bgoA1 SER 4 HB3 -0.12 0.01 0.02 -0.04 3.93 3.79 1bgoA1 VAL 5 H -0.80 0.50 0.32 -0.55 8.24 7.71 1bgoA1 VAL 5 HA -0.37 0.18 0.84 -0.75 4.13 4.02 1bgoA1 VAL 5 HB -0.52 -0.11 -0.02 -0.04 2.12 1.43 1bgoA1 VAL 5 HG13 -0.67 0.03 -0.07 -0.04 0.97 0.23 1bgoA1 VAL 5 HG23 -0.33 0.04 -0.28 -0.04 0.95 0.34 1bgoA1 ASP 6 H -0.38 0.28 0.01 -0.55 8.40 7.76 1bgoA1 ASP 6 HA -0.10 0.15 0.70 -0.75 4.63 4.63 1bgoA1 ASP 6 HB2 -0.11 0.10 -0.22 -0.04 2.71 2.44 1bgoA1 ASP 6 HB3 -0.12 0.01 0.14 -0.04 2.70 2.69 1bgoA1 TYR 7 H 0.04 0.62 0.21 -0.55 8.29 8.61 1bgoA1 TYR 7 HA -0.16 0.15 0.55 -0.75 4.56 4.34 1bgoA1 TYR 7 HB2 -0.03 0.12 0.14 -0.04 3.06 3.25 1bgoA1 TYR 7 HB3 -0.08 -0.03 0.17 -0.04 2.98 3.01 1bgoA1 TYR 7 HD2 -0.88 0.07 -0.07 -0.04 7.15 6.22 1bgoA1 TYR 7 HE2 -0.32 0.06 -0.16 -0.04 6.85 6.40 1bgoA1 ARG 8 H 0.02 0.04 -0.59 -0.55 8.46 7.37 1bgoA1 ARG 8 HA 0.11 0.09 0.56 -0.75 4.34 4.35 1bgoA1 ARG 8 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 1bgoA1 ARG 8 HB3 -0.01 0.09 -0.02 -0.04 1.80 1.81 1bgoA1 ARG 8 HG2 0.09 0.07 -0.03 -0.04 1.67 1.75 1bgoA1 ARG 8 HG3 0.05 -0.06 -0.06 -0.04 1.67 1.56 1bgoA1 ARG 8 HD2 -0.35 0.07 -0.05 -0.04 3.22 2.84 1bgoA1 ARG 8 HD3 -0.69 0.00 -0.09 -0.04 3.22 2.40 1bgoA1 LYS 9 H -0.02 0.15 -0.01 -0.55 8.42 7.98 1bgoA1 LYS 9 HA 0.01 0.10 0.41 -0.75 4.32 4.09 1bgoA1 LYS 9 HB2 -0.06 0.10 0.08 -0.04 1.87 1.95 1bgoA1 LYS 9 HB3 -0.03 0.03 0.12 -0.04 1.79 1.88 1bgoA1 LYS 9 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 1bgoA1 LYS 9 HG3 -0.05 -0.12 0.07 -0.04 1.46 1.32 1bgoA1 LYS 9 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 1bgoA1 LYS 9 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 1bgoA1 LYS 9 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1bgoA1 LYS 9 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.85 1bgoA1 LYS 10 H 0.06 -0.04 -0.91 -0.55 8.42 6.97 1bgoA1 LYS 10 HA 0.08 0.21 0.79 -0.75 4.32 4.66 1bgoA1 LYS 10 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1bgoA1 LYS 10 HB3 0.17 0.07 0.10 -0.04 1.79 2.09 1bgoA1 LYS 10 HG2 -0.06 0.04 -0.07 -0.04 1.46 1.33 1bgoA1 LYS 10 HG3 -0.12 -0.06 -0.18 -0.04 1.46 1.07 1bgoA1 LYS 10 HD2 -0.34 -0.05 -0.06 -0.04 1.69 1.20 1bgoA1 LYS 10 HD3 -0.66 -0.11 -0.21 -0.04 1.68 0.65 1bgoA1 LYS 10 HE2 -0.51 0.03 -0.04 -0.04 2.99 2.43 1bgoA1 LYS 10 HE3 -0.31 0.05 -0.02 -0.04 2.99 2.67 1bgoA1 GLY 11 H 0.14 0.31 -0.31 -0.55 8.43 8.02 1bgoA1 GLY 11 HA2 0.11 0.03 0.30 -0.51 4.01 3.93 1bgoA1 GLY 11 HA3 0.10 0.08 0.42 -0.51 4.01 4.10 1bgoA1 TYR 12 H 0.37 0.49 0.13 -0.55 8.29 8.74 1bgoA1 TYR 12 HA 0.05 0.24 0.84 -0.75 4.56 4.94 1bgoA1 TYR 12 HB2 0.20 0.02 0.18 -0.04 3.06 3.41 1bgoA1 TYR 12 HB3 0.01 -0.08 0.10 -0.04 2.98 2.97 1bgoA1 TYR 12 HD2 -0.02 -0.07 -0.21 -0.04 7.15 6.81 1bgoA1 TYR 12 HE2 0.02 0.07 0.01 -0.04 6.85 6.92 1bgoA1 VAL 13 H 0.19 0.06 0.05 -0.55 8.24 8.00 1bgoA1 VAL 13 HA 0.12 0.10 0.62 -0.75 4.13 4.22 1bgoA1 VAL 13 HB 0.17 -0.04 0.05 -0.04 2.12 2.25 1bgoA1 VAL 13 HG13 0.21 0.07 -0.08 -0.04 0.97 1.13 1bgoA1 VAL 13 HG23 0.20 -0.00 -0.21 -0.04 0.95 0.90 1bgoA1 THR 14 H 0.07 0.07 0.10 -0.55 8.28 7.97 1bgoA1 THR 14 HA 0.06 0.16 0.60 -0.75 4.39 4.45 1bgoA1 THR 14 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 1bgoA1 THR 14 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 1bgoA1 PRO 15 HA 0.09 0.07 0.41 -0.51 4.44 4.49 1bgoA1 PRO 15 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.24 1bgoA1 PRO 15 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1bgoA1 PRO 15 HG2 0.04 0.02 0.05 -0.04 2.03 2.11 1bgoA1 PRO 15 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 1bgoA1 PRO 15 HD2 0.04 0.04 0.13 -0.04 3.68 3.86 1bgoA1 PRO 15 HD3 0.05 0.17 0.11 -0.04 3.65 3.95 1bgoA1 VAL 16 H 0.06 0.09 0.14 -0.55 8.24 7.98 1bgoA1 VAL 16 HA -0.07 0.13 0.61 -0.75 4.13 4.05 1bgoA1 VAL 16 HB 0.02 -0.13 0.00 -0.04 2.12 1.97 1bgoA1 VAL 16 HG13 -0.11 0.09 -0.02 -0.04 0.97 0.89 1bgoA1 VAL 16 HG23 -0.11 0.03 0.06 -0.04 0.95 0.88 1bgoA1 LYS 17 H -0.13 0.17 0.17 -0.55 8.42 8.07 1bgoA1 LYS 17 HA -0.05 0.22 0.80 -0.75 4.32 4.54 1bgoA1 LYS 17 HB2 -0.38 -0.05 -0.05 -0.04 1.87 1.35 1bgoA1 LYS 17 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1bgoA1 LYS 17 HG2 0.01 0.12 -0.07 -0.04 1.46 1.48 1bgoA1 LYS 17 HG3 0.16 -0.03 -0.04 -0.04 1.46 1.51 1bgoA1 LYS 17 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 1bgoA1 LYS 17 HD3 0.03 0.08 -0.58 -0.04 1.68 1.16 1bgoA1 LYS 17 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.92 1bgoA1 LYS 17 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1bgoA1 ASN 18 H -0.16 0.28 0.03 -0.55 8.53 8.14 1bgoA1 ASN 18 HA -0.18 0.25 0.72 -0.75 4.76 4.80 1bgoA1 ASN 18 HB2 -0.02 -0.04 -0.27 -0.04 2.88 2.52 1bgoA1 ASN 18 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 1bgoA1 ASN 18 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 1bgoA1 ASN 18 HD22 0.02 -0.00 -0.08 -0.04 7.74 7.64 1bgoA1 GLN 19 H -0.28 0.68 0.24 -0.55 8.47 8.57 1bgoA1 GLN 19 HA -0.11 0.01 0.50 -0.75 4.36 4.01 1bgoA1 GLN 19 HB2 0.16 -0.02 0.05 -0.04 2.15 2.29 1bgoA1 GLN 19 HB3 -0.28 -0.09 0.07 -0.04 2.02 1.68 1bgoA1 GLN 19 HG2 0.07 0.17 0.23 -0.04 2.40 2.82 1bgoA1 GLN 19 HG3 0.06 0.33 0.02 -0.04 2.39 2.76 1bgoA1 GLN 19 HE21 0.24 -0.11 0.03 -0.04 6.97 7.09 1bgoA1 GLN 19 HE22 0.10 0.18 0.01 -0.04 7.69 7.94 1bgoA1 GLY 20 H 0.00 0.04 -0.14 -0.55 8.43 7.79 1bgoA1 GLY 20 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 1bgoA1 GLY 20 HA3 0.08 0.11 0.71 -0.51 4.01 4.40 1bgoA1 GLN 21 H 0.02 0.15 0.19 -0.55 8.47 8.29 1bgoA1 GLN 21 HA -0.02 0.08 0.46 -0.75 4.36 4.14 1bgoA1 GLN 21 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 1bgoA1 GLN 21 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1bgoA1 GLN 21 HG2 0.00 0.10 -0.08 -0.04 2.40 2.38 1bgoA1 GLN 21 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.35 1bgoA1 GLN 21 HE21 -0.02 0.01 0.24 -0.04 6.97 7.16 1bgoA1 GLN 21 HE22 -0.01 0.37 0.35 -0.04 7.69 8.36 1bgoA1 CYS 22 H 0.08 0.14 -0.01 -0.55 8.50 8.16 1bgoA1 CYS 22 HA 0.06 0.11 0.66 -0.75 4.58 4.65 1bgoA1 CYS 22 HB2 0.03 0.49 0.06 -0.04 2.97 3.51 1bgoA1 CYS 22 HB3 0.21 0.02 0.07 -0.04 2.97 3.23 1bgoA1 GLY 23 H 0.10 0.45 0.23 -0.55 8.43 8.66 1bgoA1 GLY 23 HA2 0.13 0.10 0.50 -0.51 4.01 4.23 1bgoA1 GLY 23 HA3 0.14 0.12 0.23 -0.51 4.01 3.99 1bgoA1 SER 24 H 0.14 0.60 -0.18 -0.55 8.46 8.48 1bgoA1 SER 24 HA -0.37 0.26 0.87 -0.75 4.49 4.49 1bgoA1 SER 24 HB2 -0.49 -0.08 0.06 -0.04 3.95 3.40 1bgoA1 SER 24 HB3 -0.04 0.03 -0.22 -0.04 3.93 3.67 1bgoA1 CYS 25 H 0.15 0.23 -0.13 -0.55 8.50 8.21 1bgoA1 CYS 25 HA 0.11 0.09 0.40 -0.75 4.58 4.43 1bgoA1 CYS 25 HB2 -0.01 0.27 0.12 -0.04 2.97 3.31 1bgoA1 CYS 25 HB3 0.30 0.10 0.15 -0.04 2.97 3.48 1bgoA1 TRP 26 H 0.30 0.16 -0.22 -0.55 7.97 7.66 1bgoA1 TRP 26 HA -0.09 0.06 0.34 -0.75 4.62 4.17 1bgoA1 TRP 26 HB2 -0.11 -0.05 -0.29 -0.04 3.23 2.73 1bgoA1 TRP 26 HB3 -0.08 0.12 0.02 -0.04 3.23 3.25 1bgoA1 TRP 26 HD1 -0.04 0.03 -0.04 -0.04 7.22 7.13 1bgoA1 TRP 26 HE1 -0.05 0.44 0.08 -0.04 10.20 10.63 1bgoA1 TRP 26 HE3 -0.17 -0.03 -0.44 -0.04 7.59 6.91 1bgoA1 TRP 26 HZ2 -0.10 0.09 0.00 -0.04 7.44 7.39 1bgoA1 TRP 26 HZ3 -0.17 -0.01 -0.14 -0.04 7.13 6.77 1bgoA1 TRP 26 HH2 -0.17 0.19 -0.40 -0.04 7.19 6.77 1bgoA1 ALA 27 H -1.43 0.20 -0.38 -0.55 8.40 6.23 1bgoA1 ALA 27 HA -0.70 -0.00 0.21 -0.75 4.34 3.09 1bgoA1 ALA 27 HB3 -1.31 0.05 0.08 -0.04 1.41 0.18 1bgoA1 PHE 28 H -0.22 0.45 -0.13 -0.55 8.34 7.90 1bgoA1 PHE 28 HA -0.23 0.04 0.57 -0.75 4.62 4.25 1bgoA1 PHE 28 HB2 -0.22 0.10 0.14 -0.04 3.15 3.14 1bgoA1 PHE 28 HB3 -0.19 0.00 0.02 -0.04 3.06 2.85 1bgoA1 PHE 28 HD2 -0.24 0.04 -0.15 -0.04 7.28 6.88 1bgoA1 PHE 28 HE2 -0.38 0.01 -0.07 -0.04 7.38 6.90 1bgoA1 PHE 28 HZ -1.36 0.08 -0.11 -0.04 7.32 5.90 1bgoA1 SER 29 H -0.06 0.53 -0.17 -0.55 8.46 8.22 1bgoA1 SER 29 HA -0.03 0.03 0.10 -0.75 4.49 3.84 1bgoA1 SER 29 HB2 -0.08 -0.01 -0.27 -0.04 3.95 3.54 1bgoA1 SER 29 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1bgoA1 SER 30 H -0.08 0.57 -0.14 -0.55 8.46 8.25 1bgoA1 SER 30 HA 0.09 0.03 0.23 -0.75 4.49 4.10 1bgoA1 SER 30 HB2 -0.10 0.07 -0.09 -0.04 3.95 3.79 1bgoA1 SER 30 HB3 -0.14 -0.02 -0.12 -0.04 3.93 3.61 1bgoA1 VAL 31 H -0.10 0.49 -0.22 -0.55 8.24 7.86 1bgoA1 VAL 31 HA 0.01 0.04 0.53 -0.75 4.13 3.95 1bgoA1 VAL 31 HB -0.19 0.15 0.20 -0.04 2.12 2.24 1bgoA1 VAL 31 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.77 1bgoA1 VAL 31 HG23 -0.18 -0.05 -0.23 -0.04 0.95 0.45 1bgoA1 GLY 32 H 0.01 0.55 -0.19 -0.55 8.43 8.26 1bgoA1 GLY 32 HA2 0.03 0.01 0.27 -0.51 4.01 3.82 1bgoA1 GLY 32 HA3 0.03 0.09 0.26 -0.51 4.01 3.89 1bgoA1 ALA 33 H 0.11 0.40 -0.18 -0.55 8.40 8.17 1bgoA1 ALA 33 HA 0.05 0.10 0.38 -0.75 4.34 4.11 1bgoA1 ALA 33 HB3 0.19 0.01 0.09 -0.04 1.41 1.66 1bgoA1 LEU 34 H 0.11 0.25 -0.49 -0.55 8.37 7.70 1bgoA1 LEU 34 HA 0.03 0.07 0.51 -0.75 4.35 4.19 1bgoA1 LEU 34 HB2 0.07 0.07 0.20 -0.04 1.64 1.95 1bgoA1 LEU 34 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.58 1bgoA1 LEU 34 HG 0.30 0.19 0.04 -0.04 1.64 2.12 1bgoA1 LEU 34 HD13 0.14 -0.05 -0.14 -0.04 0.93 0.83 1bgoA1 LEU 34 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1bgoA1 GLU 35 H 0.03 0.59 0.02 -0.55 8.60 8.70 1bgoA1 GLU 35 HA 0.00 0.00 0.50 -0.75 4.29 4.04 1bgoA1 GLU 35 HB2 0.03 0.08 0.16 -0.04 2.09 2.31 1bgoA1 GLU 35 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1bgoA1 GLU 35 HG2 0.01 0.18 0.20 -0.04 2.34 2.69 1bgoA1 GLU 35 HG3 0.02 0.17 0.13 -0.04 2.34 2.62 1bgoA1 GLY 36 H 0.03 0.34 -0.23 -0.55 8.43 8.02 1bgoA1 GLY 36 HA2 0.05 0.15 0.66 -0.51 4.01 4.36 1bgoA1 GLY 36 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 1bgoA1 GLN 37 H -0.00 0.37 -0.15 -0.55 8.47 8.14 1bgoA1 GLN 37 HA -0.01 0.11 0.55 -0.75 4.36 4.27 1bgoA1 GLN 37 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 1bgoA1 GLN 37 HB3 -0.01 -0.12 0.01 -0.04 2.02 1.85 1bgoA1 GLN 37 HG2 -0.02 0.16 0.10 -0.04 2.40 2.60 1bgoA1 GLN 37 HG3 -0.01 0.06 -0.01 -0.04 2.39 2.39 1bgoA1 GLN 37 HE21 -0.03 0.11 0.07 -0.04 6.97 7.08 1bgoA1 GLN 37 HE22 0.00 -0.17 0.06 -0.04 7.69 7.54 1bgoA1 LEU 38 H -0.02 0.46 -0.10 -0.55 8.37 8.16 1bgoA1 LEU 38 HA -0.02 0.02 0.48 -0.75 4.35 4.07 1bgoA1 LEU 38 HB2 -0.01 0.00 0.12 -0.04 1.64 1.72 1bgoA1 LEU 38 HB3 -0.02 0.08 0.19 -0.04 1.64 1.84 1bgoA1 LEU 38 HG -0.02 0.06 -0.11 -0.04 1.64 1.53 1bgoA1 LEU 38 HD13 -0.01 -0.03 0.13 -0.04 0.93 0.98 1bgoA1 LEU 38 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.79 1bgoA1 LYS 39 H -0.11 0.42 -0.17 -0.55 8.42 8.00 1bgoA1 LYS 39 HA -0.13 0.16 0.42 -0.75 4.32 4.02 1bgoA1 LYS 39 HB2 -0.19 0.03 0.20 -0.04 1.87 1.87 1bgoA1 LYS 39 HB3 -0.44 0.15 0.26 -0.04 1.79 1.72 1bgoA1 LYS 39 HG2 -0.53 0.15 0.01 -0.04 1.46 1.05 1bgoA1 LYS 39 HG3 -0.82 -0.05 -0.27 -0.04 1.46 0.28 1bgoA1 LYS 39 HD2 -0.16 -0.19 -0.21 -0.04 1.69 1.09 1bgoA1 LYS 39 HD3 -0.13 -0.04 -0.26 -0.04 1.68 1.21 1bgoA1 LYS 39 HE2 -0.14 0.12 -0.05 -0.04 2.99 2.87 1bgoA1 LYS 39 HE3 -0.12 -0.10 -0.06 -0.04 2.99 2.67 1bgoA1 LYS 40 H -0.20 0.37 -0.17 -0.55 8.42 7.87 1bgoA1 LYS 40 HA -0.10 0.03 0.41 -0.75 4.32 3.91 1bgoA1 LYS 40 HB2 0.08 0.07 0.18 -0.04 1.87 2.16 1bgoA1 LYS 40 HB3 0.00 0.09 0.16 -0.04 1.79 2.00 1bgoA1 LYS 40 HG2 0.05 -0.05 -0.02 -0.04 1.46 1.39 1bgoA1 LYS 40 HG3 0.13 -0.05 0.11 -0.04 1.46 1.60 1bgoA1 LYS 40 HD2 0.23 0.00 0.05 -0.04 1.69 1.93 1bgoA1 LYS 40 HD3 0.07 0.04 0.10 -0.04 1.68 1.85 1bgoA1 LYS 40 HE2 0.04 -0.11 0.05 -0.04 2.99 2.94 1bgoA1 LYS 40 HE3 0.08 -0.08 0.04 -0.04 2.99 3.00 1bgoA1 LYS 41 H -0.06 0.18 -0.52 -0.55 8.42 7.47 1bgoA1 LYS 41 HA -0.01 0.07 0.67 -0.75 4.32 4.30 1bgoA1 LYS 41 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1bgoA1 LYS 41 HB3 -0.02 0.04 0.21 -0.04 1.79 1.98 1bgoA1 LYS 41 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.29 1bgoA1 LYS 41 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1bgoA1 LYS 41 HD2 -0.00 0.11 0.00 -0.04 1.69 1.76 1bgoA1 LYS 41 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1bgoA1 LYS 41 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.88 1bgoA1 LYS 41 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1bgoA1 THR 42 H -0.04 0.70 0.23 -0.55 8.28 8.62 1bgoA1 THR 42 HA -0.01 0.23 1.09 -0.75 4.39 4.94 1bgoA1 THR 42 HB -0.01 -0.06 0.15 -0.04 4.32 4.35 1bgoA1 THR 42 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1bgoA1 GLY 43 H -0.06 0.53 0.10 -0.55 8.43 8.46 1bgoA1 GLY 43 HA2 -0.06 0.12 0.37 -0.51 4.01 3.93 1bgoA1 GLY 43 HA3 -0.03 0.04 0.61 -0.51 4.01 4.12 1bgoA1 LYS 44 H -0.04 0.07 -0.24 -0.55 8.42 7.66 1bgoA1 LYS 44 HA -0.02 0.17 0.93 -0.75 4.32 4.65 1bgoA1 LYS 44 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.74 1bgoA1 LYS 44 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.65 1bgoA1 LYS 44 HG2 -0.01 0.12 -0.24 -0.04 1.46 1.28 1bgoA1 LYS 44 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.33 1bgoA1 LYS 44 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 1bgoA1 LYS 44 HD3 -0.01 0.12 -0.11 -0.04 1.68 1.64 1bgoA1 LYS 44 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1bgoA1 LYS 44 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 1bgoA1 LEU 45 H -0.01 0.17 0.10 -0.55 8.37 8.07 1bgoA1 LEU 45 HA -0.03 0.20 0.76 -0.75 4.35 4.52 1bgoA1 LEU 45 HB2 -0.02 0.19 0.01 -0.04 1.64 1.78 1bgoA1 LEU 45 HB3 0.00 -0.09 0.14 -0.04 1.64 1.65 1bgoA1 LEU 45 HG 0.02 -0.14 -0.34 -0.04 1.64 1.14 1bgoA1 LEU 45 HD13 0.00 0.02 -0.30 -0.04 0.93 0.61 1bgoA1 LEU 45 HD23 0.04 0.04 -0.23 -0.04 0.89 0.69 1bgoA1 LEU 46 H -0.01 0.29 0.09 -0.55 8.37 8.20 1bgoA1 LEU 46 HA 0.01 0.16 0.95 -0.75 4.35 4.72 1bgoA1 LEU 46 HB2 0.00 0.08 -0.06 -0.04 1.64 1.62 1bgoA1 LEU 46 HB3 0.01 -0.03 -0.20 -0.04 1.64 1.39 1bgoA1 LEU 46 HG 0.01 0.05 -0.19 -0.04 1.64 1.47 1bgoA1 LEU 46 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1bgoA1 LEU 46 HD23 0.02 -0.03 0.06 -0.04 0.89 0.89 1bgoA1 ASN 47 H 0.02 0.13 0.14 -0.55 8.53 8.28 1bgoA1 ASN 47 HA 0.02 0.13 0.65 -0.75 4.76 4.80 1bgoA1 ASN 47 HB2 0.03 -0.04 0.20 -0.04 2.88 3.03 1bgoA1 ASN 47 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 1bgoA1 ASN 47 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1bgoA1 ASN 47 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.69 1bgoA1 LEU 48 H -0.00 0.18 0.17 -0.55 8.37 8.17 1bgoA1 LEU 48 HA 0.01 0.11 0.76 -0.75 4.35 4.47 1bgoA1 LEU 48 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.57 1bgoA1 LEU 48 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1bgoA1 LEU 48 HG 0.01 0.08 -0.08 -0.04 1.64 1.61 1bgoA1 LEU 48 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 1bgoA1 LEU 48 HD23 0.02 0.01 -0.29 -0.04 0.89 0.60 1bgoA1 SER 49 H -0.01 0.61 0.09 -0.55 8.46 8.61 1bgoA1 SER 49 HA -0.09 0.20 0.65 -0.75 4.49 4.48 1bgoA1 SER 49 HB2 0.04 0.32 -0.35 -0.04 3.95 3.92 1bgoA1 SER 49 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.90 1bgoA1 PRO 50 HA -0.45 0.08 0.32 -0.51 4.44 3.88 1bgoA1 PRO 50 HB2 -1.11 -0.03 -0.08 -0.04 2.28 1.02 1bgoA1 PRO 50 HB3 -1.06 0.10 -0.16 -0.04 2.02 0.86 1bgoA1 PRO 50 HG2 -0.64 -0.04 0.06 -0.04 2.03 1.37 1bgoA1 PRO 50 HG3 -1.14 0.07 0.02 -0.04 2.03 0.93 1bgoA1 PRO 50 HD2 -0.21 0.16 0.32 -0.04 3.68 3.92 1bgoA1 PRO 50 HD3 -0.33 0.23 0.14 -0.04 3.65 3.66 1bgoA1 GLN 51 H -0.18 0.23 -0.38 -0.55 8.47 7.60 1bgoA1 GLN 51 HA -0.08 0.00 0.35 -0.75 4.36 3.88 1bgoA1 GLN 51 HB2 0.12 -0.10 -0.10 -0.04 2.15 2.03 1bgoA1 GLN 51 HB3 -0.18 0.16 -0.26 -0.04 2.02 1.71 1bgoA1 GLN 51 HG2 0.19 0.30 -0.05 -0.04 2.40 2.79 1bgoA1 GLN 51 HG3 0.05 -0.01 -0.15 -0.04 2.39 2.25 1bgoA1 GLN 51 HE21 -0.06 0.34 0.11 -0.04 6.97 7.31 1bgoA1 GLN 51 HE22 0.03 0.04 0.03 -0.04 7.69 7.75 1bgoA1 ASN 52 H -0.54 0.24 -0.29 -0.55 8.53 7.39 1bgoA1 ASN 52 HA -1.03 0.02 0.40 -0.75 4.76 3.40 1bgoA1 ASN 52 HB2 -0.38 0.01 0.10 -0.04 2.88 2.56 1bgoA1 ASN 52 HB3 -0.17 0.22 0.10 -0.04 2.79 2.90 1bgoA1 ASN 52 HD21 0.33 0.07 -0.04 -0.04 7.03 7.35 1bgoA1 ASN 52 HD22 0.01 -0.04 0.05 -0.04 7.74 7.71 1bgoA1 LEU 53 H -0.28 0.27 -0.36 -0.55 8.37 7.46 1bgoA1 LEU 53 HA -0.23 0.06 0.47 -0.75 4.35 3.90 1bgoA1 LEU 53 HB2 -0.37 0.11 0.15 -0.04 1.64 1.48 1bgoA1 LEU 53 HB3 -0.21 -0.07 -0.06 -0.04 1.64 1.26 1bgoA1 LEU 53 HG 0.06 -0.05 -0.02 -0.04 1.64 1.59 1bgoA1 LEU 53 HD13 0.05 0.04 -0.13 -0.04 0.93 0.85 1bgoA1 LEU 53 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.58 1bgoA1 VAL 54 H -0.30 0.61 0.04 -0.55 8.24 8.04 1bgoA1 VAL 54 HA 0.26 -0.03 0.34 -0.75 4.13 3.95 1bgoA1 VAL 54 HB -0.10 0.06 0.12 -0.04 2.12 2.16 1bgoA1 VAL 54 HG13 0.05 -0.04 -0.28 -0.04 0.97 0.66 1bgoA1 VAL 54 HG23 -0.29 0.03 -0.07 -0.04 0.95 0.58 1bgoA1 ASP 55 H -0.09 0.52 -0.30 -0.55 8.40 7.99 1bgoA1 ASP 55 HA 0.03 0.06 0.43 -0.75 4.63 4.40 1bgoA1 ASP 55 HB2 0.12 -0.06 0.00 -0.04 2.71 2.73 1bgoA1 ASP 55 HB3 0.12 0.04 -0.33 -0.04 2.70 2.48 1bgoA1 CYS 56 H -0.14 0.26 -0.29 -0.55 8.50 7.79 1bgoA1 CYS 56 HA -0.04 0.26 1.07 -0.75 4.58 5.12 1bgoA1 CYS 56 HB2 -0.43 0.13 0.04 -0.04 2.97 2.67 1bgoA1 CYS 56 HB3 0.03 -0.04 0.07 -0.04 2.97 2.99 1bgoA1 VAL 57 H -0.22 0.67 0.08 -0.55 8.24 8.22 1bgoA1 VAL 57 HA -0.33 0.10 0.72 -0.75 4.13 3.87 1bgoA1 VAL 57 HB -0.05 0.01 0.20 -0.04 2.12 2.24 1bgoA1 VAL 57 HG13 -0.11 -0.06 -0.13 -0.04 0.97 0.63 1bgoA1 VAL 57 HG23 -0.15 0.04 0.08 -0.04 0.95 0.88 1bgoA1 SER 58 H -0.06 0.43 0.06 -0.55 8.46 8.34 1bgoA1 SER 58 HA -0.05 0.13 0.34 -0.75 4.49 4.16 1bgoA1 SER 58 HB2 -0.01 0.01 0.03 -0.04 3.95 3.93 1bgoA1 SER 58 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02 1bgoA1 GLU 59 H -0.07 -0.03 -0.41 -0.55 8.60 7.54 1bgoA1 GLU 59 HA -0.06 0.16 0.68 -0.75 4.29 4.32 1bgoA1 GLU 59 HB2 -0.08 -0.09 -0.04 -0.04 2.09 1.84 1bgoA1 GLU 59 HB3 -0.05 0.00 0.07 -0.04 1.99 1.97 1bgoA1 GLU 59 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1bgoA1 GLU 59 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.25 1bgoA1 ASN 60 H -0.19 0.33 -0.24 -0.55 8.53 7.88 1bgoA1 ASN 60 HA -0.37 0.14 0.82 -0.75 4.76 4.59 1bgoA1 ASN 60 HB2 -0.55 0.16 0.14 -0.04 2.88 2.58 1bgoA1 ASN 60 HB3 -1.03 -0.02 0.30 -0.04 2.79 2.00 1bgoA1 ASN 60 HD21 -0.49 0.18 0.03 -0.04 7.03 6.71 1bgoA1 ASN 60 HD22 -0.88 0.07 -0.05 -0.04 7.74 6.84 1bgoA1 ASP 61 H -0.45 0.57 0.33 -0.55 8.40 8.30 1bgoA1 ASP 61 HA -0.10 0.29 0.94 -0.75 4.63 5.00 1bgoA1 ASP 61 HB2 -0.18 0.00 -0.12 -0.04 2.71 2.37 1bgoA1 ASP 61 HB3 -0.14 -0.04 -0.16 -0.04 2.70 2.32 1bgoA1 GLY 62 H 0.03 0.16 -0.09 -0.55 8.43 7.98 1bgoA1 GLY 62 HA2 0.26 0.22 0.39 -0.51 4.01 4.36 1bgoA1 GLY 62 HA3 0.10 0.05 0.40 -0.51 4.01 4.05 1bgoA1 CYS 63 H 0.09 0.20 0.15 -0.55 8.50 8.39 1bgoA1 CYS 63 HA 0.18 0.09 0.44 -0.75 4.58 4.53 1bgoA1 CYS 63 HB2 0.05 0.08 0.07 -0.04 2.97 3.13 1bgoA1 CYS 63 HB3 0.06 -0.05 0.27 -0.04 2.97 3.21 1bgoA1 GLY 64 H 0.09 0.46 -0.68 -0.55 8.43 7.75 1bgoA1 GLY 64 HA2 0.03 0.14 0.89 -0.51 4.01 4.56 1bgoA1 GLY 64 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 1bgoA1 GLY 65 H 0.17 0.21 -0.28 -0.55 8.43 7.98 1bgoA1 GLY 65 HA2 0.15 0.05 0.28 -0.51 4.01 3.98 1bgoA1 GLY 65 HA3 -0.12 0.24 0.90 -0.51 4.01 4.52 1bgoA1 GLY 66 H -0.63 0.29 0.21 -0.55 8.43 7.76 1bgoA1 GLY 66 HA2 -0.83 0.12 0.24 -0.51 4.01 3.04 1bgoA1 GLY 66 HA3 -1.66 0.05 0.58 -0.51 4.01 2.47 1bgoA1 TYR 67 H -0.52 0.20 0.12 -0.55 8.29 7.54 1bgoA1 TYR 67 HA -0.20 0.27 1.01 -0.75 4.56 4.89 1bgoA1 TYR 67 HB2 -0.24 0.01 0.06 -0.04 3.06 2.85 1bgoA1 TYR 67 HB3 -0.20 -0.11 0.05 -0.04 2.98 2.67 1bgoA1 TYR 67 HD2 -0.14 -0.00 0.02 -0.04 7.15 6.98 1bgoA1 TYR 67 HE2 -0.09 0.05 -0.03 -0.04 6.85 6.74 1bgoA1 MET 68 H 0.00 0.28 0.10 -0.55 8.47 8.30 1bgoA1 MET 68 HA -0.20 0.10 0.38 -0.75 4.52 4.05 1bgoA1 MET 68 HB2 -0.15 0.05 0.06 -0.04 2.15 2.06 1bgoA1 MET 68 HB3 -0.50 0.09 -0.09 -0.04 2.03 1.49 1bgoA1 MET 68 HG2 -0.06 0.08 -0.05 -0.04 2.63 2.56 1bgoA1 MET 68 HG3 -0.03 0.03 0.01 -0.04 2.56 2.52 1bgoA1 MET 68 HE3 -0.01 0.08 -0.17 -0.04 2.10 1.95 1bgoA1 THR 69 H -0.27 0.13 -0.13 -0.55 8.28 7.46 1bgoA1 THR 69 HA -0.62 0.13 0.25 -0.75 4.39 3.40 1bgoA1 THR 69 HB -0.82 0.08 -0.06 -0.04 4.32 3.48 1bgoA1 THR 69 HG23 -0.34 0.03 -0.08 -0.04 1.22 0.78 1bgoA1 ASN 70 H -0.18 0.08 -0.52 -0.55 8.53 7.36 1bgoA1 ASN 70 HA -0.04 0.14 0.43 -0.75 4.76 4.53 1bgoA1 ASN 70 HB2 -0.17 0.12 0.04 -0.04 2.88 2.83 1bgoA1 ASN 70 HB3 -0.12 -0.01 -0.11 -0.04 2.79 2.52 1bgoA1 ASN 70 HD21 -0.01 0.10 -0.06 -0.04 7.03 7.02 1bgoA1 ASN 70 HD22 -0.16 -0.00 -0.24 -0.04 7.74 7.30 1bgoA1 ALA 71 H -0.14 0.29 -0.22 -0.55 8.40 7.78 1bgoA1 ALA 71 HA 0.12 0.04 0.43 -0.75 4.34 4.18 1bgoA1 ALA 71 HB3 0.06 0.05 0.02 -0.04 1.41 1.50 1bgoA1 PHE 72 H -0.25 0.38 -0.23 -0.55 8.34 7.69 1bgoA1 PHE 72 HA 0.07 0.09 0.33 -0.75 4.62 4.36 1bgoA1 PHE 72 HB2 -0.03 0.03 -0.01 -0.04 3.15 3.10 1bgoA1 PHE 72 HB3 0.14 0.07 -0.08 -0.04 3.06 3.15 1bgoA1 PHE 72 HD2 -0.12 -0.02 -0.16 -0.04 7.28 6.93 1bgoA1 PHE 72 HE2 -0.01 0.08 -0.19 -0.04 7.38 7.22 1bgoA1 PHE 72 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 1bgoA1 GLN 73 H 0.15 0.34 -0.35 -0.55 8.47 8.06 1bgoA1 GLN 73 HA 0.20 0.01 0.28 -0.75 4.36 4.09 1bgoA1 GLN 73 HB2 0.25 0.07 0.13 -0.04 2.15 2.55 1bgoA1 GLN 73 HB3 0.10 0.12 0.18 -0.04 2.02 2.37 1bgoA1 GLN 73 HG2 0.09 -0.03 -0.02 -0.04 2.40 2.40 1bgoA1 GLN 73 HG3 0.10 -0.02 -0.18 -0.04 2.39 2.25 1bgoA1 GLN 73 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 1bgoA1 GLN 73 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.73 1bgoA1 TYR 74 H 0.21 0.36 -0.25 -0.55 8.29 8.06 1bgoA1 TYR 74 HA 0.01 0.03 0.53 -0.75 4.56 4.37 1bgoA1 TYR 74 HB2 0.00 -0.07 0.12 -0.04 3.06 3.07 1bgoA1 TYR 74 HB3 0.02 0.02 0.18 -0.04 2.98 3.16 1bgoA1 TYR 74 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.08 1bgoA1 TYR 74 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 1bgoA1 VAL 75 H 0.14 0.45 -0.18 -0.55 8.24 8.11 1bgoA1 VAL 75 HA -0.32 0.18 0.35 -0.75 4.13 3.59 1bgoA1 VAL 75 HB 0.10 0.10 0.03 -0.04 2.12 2.31 1bgoA1 VAL 75 HG13 0.00 -0.02 -0.34 -0.04 0.97 0.57 1bgoA1 VAL 75 HG23 0.17 0.08 -0.04 -0.04 0.95 1.11 1bgoA1 GLN 76 H 0.03 0.44 -0.29 -0.55 8.47 8.11 1bgoA1 GLN 76 HA -0.01 0.20 0.51 -0.75 4.36 4.30 1bgoA1 GLN 76 HB2 0.07 -0.07 -0.04 -0.04 2.15 2.07 1bgoA1 GLN 76 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1bgoA1 GLN 76 HG2 -0.00 0.05 -0.16 -0.04 2.40 2.25 1bgoA1 GLN 76 HG3 0.00 -0.06 -0.23 -0.04 2.39 2.07 1bgoA1 GLN 76 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.78 1bgoA1 GLN 76 HE22 -0.02 0.04 -0.12 -0.04 7.69 7.55 1bgoA1 LYS 77 H -0.04 0.50 -0.00 -0.55 8.42 8.32 1bgoA1 LYS 77 HA -0.03 0.05 0.40 -0.75 4.32 3.99 1bgoA1 LYS 77 HB2 -0.04 0.03 0.21 -0.04 1.87 2.04 1bgoA1 LYS 77 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 1bgoA1 LYS 77 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1bgoA1 LYS 77 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 1bgoA1 LYS 77 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1bgoA1 LYS 77 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1bgoA1 LYS 77 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1bgoA1 LYS 77 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 1bgoA1 ASN 78 H -0.27 0.65 -0.01 -0.55 8.53 8.36 1bgoA1 ASN 78 HA -0.18 -0.01 0.39 -0.75 4.76 4.21 1bgoA1 ASN 78 HB2 -0.75 -0.08 0.12 -0.04 2.88 2.13 1bgoA1 ASN 78 HB3 -0.75 0.08 0.07 -0.04 2.79 2.15 1bgoA1 ASN 78 HD21 -1.77 -0.14 -0.18 -0.04 7.03 4.90 1bgoA1 ASN 78 HD22 -0.71 0.31 -0.18 -0.04 7.74 7.13 1bgoA1 ARG 79 H -0.13 0.19 -0.79 -0.55 8.46 7.18 1bgoA1 ARG 79 HA -0.05 0.06 0.33 -0.75 4.34 3.93 1bgoA1 ARG 79 HB2 -0.02 0.15 0.03 -0.04 1.90 2.02 1bgoA1 ARG 79 HB3 -0.01 -0.09 0.23 -0.04 1.80 1.89 1bgoA1 ARG 79 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.63 1bgoA1 ARG 79 HG3 -0.04 0.22 -0.15 -0.04 1.67 1.66 1bgoA1 ARG 79 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.13 1bgoA1 ARG 79 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.12 1bgoA1 GLY 80 H -0.17 0.37 0.05 -0.55 8.43 8.13 1bgoA1 GLY 80 HA2 -0.01 0.18 0.53 -0.51 4.01 4.20 1bgoA1 GLY 80 HA3 0.03 0.14 0.77 -0.51 4.01 4.44 1bgoA1 ILE 81 H 0.08 0.48 0.31 -0.55 8.25 8.57 1bgoA1 ILE 81 HA 0.10 0.07 0.57 -0.75 4.18 4.17 1bgoA1 ILE 81 HB 0.06 0.06 -0.10 -0.04 1.89 1.87 1bgoA1 ILE 81 HG12 0.07 0.20 -0.02 -0.04 1.49 1.69 1bgoA1 ILE 81 HG13 0.09 -0.06 0.05 -0.04 1.21 1.25 1bgoA1 ILE 81 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 1bgoA1 ILE 81 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1bgoA1 ASP 82 H 0.28 0.08 0.10 -0.55 8.40 8.31 1bgoA1 ASP 82 HA 0.15 0.27 0.70 -0.75 4.63 5.00 1bgoA1 ASP 82 HB2 0.31 -0.09 0.05 -0.04 2.71 2.94 1bgoA1 ASP 82 HB3 0.19 0.08 -0.01 -0.04 2.70 2.92 1bgoA1 SER 83 H 0.08 0.36 0.26 -0.55 8.46 8.61 1bgoA1 SER 83 HA 0.04 0.17 0.61 -0.75 4.49 4.55 1bgoA1 SER 83 HB2 0.04 -0.04 0.21 -0.04 3.95 4.12 1bgoA1 SER 83 HB3 0.04 0.15 0.13 -0.04 3.93 4.21 1bgoA1 GLU 84 H 0.03 0.68 0.18 -0.55 8.60 8.94 1bgoA1 GLU 84 HA 0.05 0.15 0.27 -0.75 4.29 4.01 1bgoA1 GLU 84 HB2 0.03 0.09 -0.07 -0.04 2.09 2.10 1bgoA1 GLU 84 HB3 0.05 0.02 -0.23 -0.04 1.99 1.78 1bgoA1 GLU 84 HG2 -0.00 0.17 -0.12 -0.04 2.34 2.34 1bgoA1 GLU 84 HG3 0.04 -0.00 -0.04 -0.04 2.34 2.30 1bgoA1 ASP 85 H 0.05 0.07 -0.13 -0.55 8.40 7.83 1bgoA1 ASP 85 HA 0.05 0.13 0.55 -0.75 4.63 4.59 1bgoA1 ASP 85 HB2 0.03 -0.05 0.09 -0.04 2.71 2.75 1bgoA1 ASP 85 HB3 0.03 0.07 -0.04 -0.04 2.70 2.72 1bgoA1 ALA 86 H 0.06 -0.02 -0.28 -0.55 8.40 7.61 1bgoA1 ALA 86 HA 0.02 0.12 0.40 -0.75 4.34 4.12 1bgoA1 ALA 86 HB3 0.03 -0.02 0.11 -0.04 1.41 1.50 1bgoA1 TYR 87 H 0.15 0.22 -0.75 -0.55 8.29 7.37 1bgoA1 TYR 87 HA 0.02 0.17 0.64 -0.75 4.56 4.64 1bgoA1 TYR 87 HB2 0.04 -0.06 -0.27 -0.04 3.06 2.74 1bgoA1 TYR 87 HB3 0.04 -0.11 0.08 -0.04 2.98 2.95 1bgoA1 TYR 87 HD2 0.08 0.05 -0.15 -0.04 7.15 7.08 1bgoA1 TYR 87 HE2 0.08 -0.02 -0.21 -0.04 6.85 6.66 1bgoA1 PRO 88 HA 0.12 0.07 0.68 -0.51 4.44 4.81 1bgoA1 PRO 88 HB2 0.08 0.03 -0.06 -0.04 2.28 2.28 1bgoA1 PRO 88 HB3 0.07 0.07 0.10 -0.04 2.02 2.23 1bgoA1 PRO 88 HG2 0.07 -0.05 -0.03 -0.04 2.03 1.98 1bgoA1 PRO 88 HG3 0.04 0.04 -0.00 -0.04 2.03 2.07 1bgoA1 PRO 88 HD2 0.06 0.09 -0.03 -0.04 3.68 3.76 1bgoA1 PRO 88 HD3 0.07 0.36 -0.25 -0.04 3.65 3.78 1bgoA1 TYR 89 H 0.20 0.14 0.15 -0.55 8.29 8.23 1bgoA1 TYR 89 HA 0.00 -0.03 0.51 -0.75 4.56 4.29 1bgoA1 TYR 89 HB2 -0.02 -0.04 0.10 -0.04 3.06 3.05 1bgoA1 TYR 89 HB3 0.06 0.07 0.12 -0.04 2.98 3.19 1bgoA1 TYR 89 HD2 -0.01 -0.01 -0.10 -0.04 7.15 6.99 1bgoA1 TYR 89 HE2 0.00 0.11 -0.06 -0.04 6.85 6.87 1bgoA1 VAL 90 H -0.32 0.01 0.22 -0.55 8.24 7.60 1bgoA1 VAL 90 HA -0.13 0.28 0.96 -0.75 4.13 4.48 1bgoA1 VAL 90 HB -0.08 0.01 0.04 -0.04 2.12 2.04 1bgoA1 VAL 90 HG13 -0.01 0.06 -0.16 -0.04 0.97 0.82 1bgoA1 VAL 90 HG23 -0.10 -0.09 0.03 -0.04 0.95 0.75 1bgoA1 GLY 91 H -0.83 0.02 0.16 -0.55 8.43 7.23 1bgoA1 GLY 91 HA2 -0.64 0.01 0.36 -0.51 4.01 3.22 1bgoA1 GLY 91 HA3 -0.30 0.25 0.79 -0.51 4.01 4.24 1bgoA1 GLN 92 H -0.19 0.14 -0.05 -0.55 8.47 7.82 1bgoA1 GLN 92 HA -0.04 0.10 0.42 -0.75 4.36 4.09 1bgoA1 GLN 92 HB2 -0.05 0.02 -0.09 -0.04 2.15 1.99 1bgoA1 GLN 92 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1bgoA1 GLN 92 HG2 -0.05 0.02 -0.37 -0.04 2.40 1.95 1bgoA1 GLN 92 HG3 -0.03 0.00 -0.03 -0.04 2.39 2.29 1bgoA1 GLN 92 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1bgoA1 GLN 92 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1bgoA1 GLU 93 H -0.01 0.13 0.10 -0.55 8.60 8.27 1bgoA1 GLU 93 HA 0.01 0.05 0.54 -0.75 4.29 4.14 1bgoA1 GLU 93 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 1bgoA1 GLU 93 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 1bgoA1 GLU 93 HG2 0.03 0.16 0.00 -0.04 2.34 2.49 1bgoA1 GLU 93 HG3 0.04 -0.11 0.01 -0.04 2.34 2.24 1bgoA1 GLU 94 H 0.03 0.34 0.24 -0.55 8.60 8.66 1bgoA1 GLU 94 HA 0.02 0.08 0.57 -0.75 4.29 4.20 1bgoA1 GLU 94 HB2 0.04 0.07 0.02 -0.04 2.09 2.18 1bgoA1 GLU 94 HB3 0.01 0.04 0.00 -0.04 1.99 2.01 1bgoA1 GLU 94 HG2 0.01 0.08 -0.27 -0.04 2.34 2.12 1bgoA1 GLU 94 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.34 1bgoA1 SER 95 H 0.03 0.09 0.10 -0.55 8.46 8.13 1bgoA1 SER 95 HA 0.04 0.07 0.41 -0.75 4.49 4.26 1bgoA1 SER 95 HB2 0.02 0.01 0.00 -0.04 3.95 3.95 1bgoA1 SER 95 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 1bgoA1 CYS 96 H 0.07 0.13 0.16 -0.55 8.50 8.31 1bgoA1 CYS 96 HA 0.21 -0.03 0.40 -0.75 4.58 4.40 1bgoA1 CYS 96 HB2 0.09 0.21 0.05 -0.04 2.97 3.28 1bgoA1 CYS 96 HB3 0.11 -0.01 0.17 -0.04 2.97 3.20 1bgoA1 MET 97 H 0.34 0.12 0.12 -0.55 8.47 8.50 1bgoA1 MET 97 HA -0.02 0.22 0.68 -0.75 4.52 4.65 1bgoA1 MET 97 HB2 -0.45 -0.02 0.06 -0.04 2.15 1.71 1bgoA1 MET 97 HB3 -0.29 -0.00 0.15 -0.04 2.03 1.85 1bgoA1 MET 97 HG2 -0.07 -0.01 -0.06 -0.04 2.63 2.45 1bgoA1 MET 97 HG3 -0.01 0.07 -0.62 -0.04 2.56 1.96 1bgoA1 MET 97 HE3 -0.18 -0.00 -0.01 -0.04 2.10 1.86 1bgoA1 TYR 98 H 0.34 0.06 -0.14 -0.55 8.29 8.01 1bgoA1 TYR 98 HA 0.36 -0.03 0.38 -0.75 4.56 4.51 1bgoA1 TYR 98 HB2 0.30 -0.01 0.06 -0.04 3.06 3.36 1bgoA1 TYR 98 HB3 0.17 0.03 0.06 -0.04 2.98 3.20 1bgoA1 TYR 98 HD2 0.14 -0.08 -0.11 -0.04 7.15 7.07 1bgoA1 TYR 98 HE2 0.05 -0.02 -0.30 -0.04 6.85 6.53 1bgoA1 ASN 99 H -0.24 0.12 0.15 -0.55 8.53 8.01 1bgoA1 ASN 99 HA -0.31 0.29 0.97 -0.75 4.76 4.95 1bgoA1 ASN 99 HB2 -0.17 0.15 -0.03 -0.04 2.88 2.79 1bgoA1 ASN 99 HB3 -0.16 -0.00 0.13 -0.04 2.79 2.72 1bgoA1 ASN 99 HD21 -0.07 0.00 -0.06 -0.04 7.03 6.86 1bgoA1 ASN 99 HD22 -0.09 0.09 -0.03 -0.04 7.74 7.68 1bgoA1 PRO 100 HA -0.23 0.09 0.17 -0.51 4.44 3.97 1bgoA1 PRO 100 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.21 1bgoA1 PRO 100 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 1bgoA1 PRO 100 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 1bgoA1 PRO 100 HG3 -0.00 0.09 -0.01 -0.04 2.03 2.07 1bgoA1 PRO 100 HD2 -0.12 0.05 0.14 -0.04 3.68 3.71 1bgoA1 PRO 100 HD3 -0.21 0.25 0.20 -0.04 3.65 3.85 1bgoA1 THR 101 H -0.10 0.12 -0.22 -0.55 8.28 7.53 1bgoA1 THR 101 HA -0.02 0.17 0.57 -0.75 4.39 4.35 1bgoA1 THR 101 HB -0.02 0.03 0.14 -0.04 4.32 4.43 1bgoA1 THR 101 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 1bgoA1 GLY 102 H -0.09 0.40 -0.41 -0.55 8.43 7.79 1bgoA1 GLY 102 HA2 -0.00 0.20 0.77 -0.51 4.01 4.47 1bgoA1 GLY 102 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.73 1bgoA1 LYS 103 H 0.01 0.38 -0.38 -0.55 8.42 7.88 1bgoA1 LYS 103 HA 0.14 -0.04 0.30 -0.75 4.32 3.96 1bgoA1 LYS 103 HB2 0.10 0.05 0.13 -0.04 1.87 2.11 1bgoA1 LYS 103 HB3 0.05 0.03 0.13 -0.04 1.79 1.96 1bgoA1 LYS 103 HG2 0.08 -0.08 -0.07 -0.04 1.46 1.36 1bgoA1 LYS 103 HG3 0.15 -0.06 0.08 -0.04 1.46 1.59 1bgoA1 LYS 103 HD2 0.05 0.16 0.04 -0.04 1.69 1.89 1bgoA1 LYS 103 HD3 0.07 -0.00 0.04 -0.04 1.68 1.75 1bgoA1 LYS 103 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1bgoA1 LYS 103 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1bgoA1 ALA 104 H 0.08 0.56 0.51 -0.55 8.40 9.00 1bgoA1 ALA 104 HA 0.03 0.21 0.88 -0.75 4.34 4.70 1bgoA1 ALA 104 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.34 1bgoA1 ALA 105 H 0.06 0.24 0.21 -0.55 8.40 8.36 1bgoA1 ALA 105 HA 0.02 0.13 0.42 -0.75 4.34 4.15 1bgoA1 ALA 105 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1bgoA1 LYS 106 H 0.01 0.28 0.16 -0.55 8.42 8.31 1bgoA1 LYS 106 HA 0.00 0.09 0.57 -0.75 4.32 4.23 1bgoA1 LYS 106 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 1bgoA1 LYS 106 HB3 -0.00 0.06 0.01 -0.04 1.79 1.83 1bgoA1 LYS 106 HG2 0.01 0.19 -0.23 -0.04 1.46 1.39 1bgoA1 LYS 106 HG3 0.02 -0.11 -0.37 -0.04 1.46 0.96 1bgoA1 LYS 106 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 1bgoA1 LYS 106 HD3 0.01 0.09 -0.01 -0.04 1.68 1.73 1bgoA1 LYS 106 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1bgoA1 LYS 106 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 1bgoA1 CYS 107 H -0.00 0.32 0.06 -0.55 8.50 8.33 1bgoA1 CYS 107 HA 0.00 0.30 0.82 -0.75 4.58 4.96 1bgoA1 CYS 107 HB2 0.06 -0.01 -0.13 -0.04 2.97 2.85 1bgoA1 CYS 107 HB3 0.05 -0.03 -0.10 -0.04 2.97 2.84 1bgoA1 ARG 108 H -0.01 0.70 0.18 -0.55 8.46 8.77 1bgoA1 ARG 108 HA -0.01 0.21 0.85 -0.75 4.34 4.64 1bgoA1 ARG 108 HB2 -0.02 -0.06 -0.14 -0.04 1.90 1.64 1bgoA1 ARG 108 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 1bgoA1 ARG 108 HG2 -0.01 0.06 -0.14 -0.04 1.67 1.55 1bgoA1 ARG 108 HG3 -0.01 0.00 -0.34 -0.04 1.67 1.28 1bgoA1 ARG 108 HD2 -0.00 -0.13 -0.16 -0.04 3.22 2.88 1bgoA1 ARG 108 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1bgoA1 GLY 109 H 0.01 0.13 -0.02 -0.55 8.43 8.00 1bgoA1 GLY 109 HA2 0.02 0.02 0.19 -0.51 4.01 3.74 1bgoA1 GLY 109 HA3 -0.11 0.24 0.89 -0.51 4.01 4.52 1bgoA1 TYR 110 H -0.42 0.32 0.22 -0.55 8.29 7.85 1bgoA1 TYR 110 HA -0.29 0.19 0.82 -0.75 4.56 4.53 1bgoA1 TYR 110 HB2 -0.10 0.05 -0.08 -0.04 3.06 2.89 1bgoA1 TYR 110 HB3 -0.05 -0.02 -0.22 -0.04 2.98 2.65 1bgoA1 TYR 110 HD2 0.03 -0.01 -0.38 -0.04 7.15 6.75 1bgoA1 TYR 110 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1bgoA1 ARG 111 H -0.52 0.66 0.35 -0.55 8.46 8.39 1bgoA1 ARG 111 HA -0.28 0.14 0.83 -0.75 4.34 4.29 1bgoA1 ARG 111 HB2 -0.98 0.03 -0.06 -0.04 1.90 0.86 1bgoA1 ARG 111 HB3 -1.69 -0.03 -0.12 -0.04 1.80 -0.08 1bgoA1 ARG 111 HG2 -0.18 0.01 -0.04 -0.04 1.67 1.41 1bgoA1 ARG 111 HG3 -0.05 0.03 -0.09 -0.04 1.67 1.52 1bgoA1 ARG 111 HD2 -0.13 -0.10 0.02 -0.04 3.22 2.97 1bgoA1 ARG 111 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 1bgoA1 GLU 112 H -0.10 0.20 0.14 -0.55 8.60 8.30 1bgoA1 GLU 112 HA -0.01 0.20 1.06 -0.75 4.29 4.77 1bgoA1 GLU 112 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1bgoA1 GLU 112 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 1bgoA1 GLU 112 HG2 0.01 0.12 -0.01 -0.04 2.34 2.42 1bgoA1 GLU 112 HG3 0.16 -0.08 -0.23 -0.04 2.34 2.15 1bgoA1 ILE 113 H 0.04 0.28 -0.00 -0.55 8.25 8.02 1bgoA1 ILE 113 HA 0.08 0.11 0.48 -0.75 4.18 4.10 1bgoA1 ILE 113 HB 0.05 -0.06 -0.00 -0.04 1.89 1.84 1bgoA1 ILE 113 HG12 0.12 -0.03 -0.07 -0.04 1.49 1.47 1bgoA1 ILE 113 HG13 0.18 0.07 -0.12 -0.04 1.21 1.30 1bgoA1 ILE 113 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 1bgoA1 ILE 113 HD13 0.38 -0.02 -0.26 -0.04 0.88 0.93 1bgoA1 PRO 114 HA 0.01 0.00 0.39 -0.51 4.44 4.33 1bgoA1 PRO 114 HB2 0.03 -0.09 0.11 -0.04 2.28 2.29 1bgoA1 PRO 114 HB3 0.02 0.05 0.08 -0.04 2.02 2.12 1bgoA1 PRO 114 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 1bgoA1 PRO 114 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1bgoA1 PRO 114 HD2 0.05 0.01 0.13 -0.04 3.68 3.82 1bgoA1 PRO 114 HD3 0.05 0.22 0.25 -0.04 3.65 4.12 1bgoA1 GLU 115 H 0.00 0.07 0.20 -0.55 8.60 8.32 1bgoA1 GLU 115 HA -0.00 0.22 0.46 -0.75 4.29 4.22 1bgoA1 GLU 115 HB2 -0.01 0.06 0.21 -0.04 2.09 2.30 1bgoA1 GLU 115 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.03 1bgoA1 GLU 115 HG2 0.00 -0.03 -0.18 -0.04 2.34 2.09 1bgoA1 GLU 115 HG3 -0.01 0.12 0.23 -0.04 2.34 2.64 1bgoA1 GLY 116 H 0.01 0.33 -0.08 -0.55 8.43 8.14 1bgoA1 GLY 116 HA2 0.03 -0.10 0.20 -0.51 4.01 3.63 1bgoA1 GLY 116 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 1bgoA1 ASN 117 H 0.03 0.63 -0.42 -0.55 8.53 8.22 1bgoA1 ASN 117 HA 0.05 0.08 0.86 -0.75 4.76 5.00 1bgoA1 ASN 117 HB2 0.03 0.12 -0.09 -0.04 2.88 2.90 1bgoA1 ASN 117 HB3 0.04 0.17 0.13 -0.04 2.79 3.08 1bgoA1 ASN 117 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1bgoA1 ASN 117 HD22 0.03 0.09 -0.01 -0.04 7.74 7.81 1bgoA1 GLU 118 H 0.10 0.27 0.13 -0.55 8.60 8.55 1bgoA1 GLU 118 HA 0.23 0.11 0.34 -0.75 4.29 4.22 1bgoA1 GLU 118 HB2 0.15 0.04 0.10 -0.04 2.09 2.33 1bgoA1 GLU 118 HB3 0.38 0.04 -0.02 -0.04 1.99 2.34 1bgoA1 GLU 118 HG2 0.30 0.05 -0.07 -0.04 2.34 2.58 1bgoA1 GLU 118 HG3 0.17 0.11 -0.01 -0.04 2.34 2.57 1bgoA1 LYS 119 H 0.07 0.15 -0.02 -0.55 8.42 8.06 1bgoA1 LYS 119 HA 0.01 0.12 0.46 -0.75 4.32 4.15 1bgoA1 LYS 119 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 1bgoA1 LYS 119 HB3 0.00 0.11 0.02 -0.04 1.79 1.88 1bgoA1 LYS 119 HG2 -0.01 0.06 0.05 -0.04 1.46 1.52 1bgoA1 LYS 119 HG3 0.03 -0.14 0.10 -0.04 1.46 1.41 1bgoA1 LYS 119 HD2 -0.00 0.07 0.00 -0.04 1.69 1.72 1bgoA1 LYS 119 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1bgoA1 LYS 119 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1bgoA1 LYS 119 HE3 0.01 0.06 -0.01 -0.04 2.99 3.02 1bgoA1 ALA 120 H 0.06 0.08 -0.39 -0.55 8.40 7.60 1bgoA1 ALA 120 HA 0.05 0.10 0.43 -0.75 4.34 4.16 1bgoA1 ALA 120 HB3 0.05 0.10 0.05 -0.04 1.41 1.57 1bgoA1 LEU 121 H 0.10 0.28 -0.14 -0.55 8.37 8.07 1bgoA1 LEU 121 HA 0.04 0.06 0.48 -0.75 4.35 4.19 1bgoA1 LEU 121 HB2 -0.03 0.04 0.06 -0.04 1.64 1.66 1bgoA1 LEU 121 HB3 0.13 0.08 0.14 -0.04 1.64 1.95 1bgoA1 LEU 121 HG -0.74 0.00 -0.18 -0.04 1.64 0.68 1bgoA1 LEU 121 HD13 -0.16 -0.00 0.00 -0.04 0.93 0.72 1bgoA1 LEU 121 HD23 -0.71 -0.02 -0.14 -0.04 0.89 -0.03 1bgoA1 LYS 122 H 0.22 0.43 -0.29 -0.55 8.42 8.22 1bgoA1 LYS 122 HA 0.18 -0.00 0.34 -0.75 4.32 4.08 1bgoA1 LYS 122 HB2 -0.19 -0.07 0.07 -0.04 1.87 1.64 1bgoA1 LYS 122 HB3 -0.07 0.20 0.19 -0.04 1.79 2.06 1bgoA1 LYS 122 HG2 -0.27 0.05 -0.39 -0.04 1.46 0.80 1bgoA1 LYS 122 HG3 -1.40 -0.05 -0.07 -0.04 1.46 -0.11 1bgoA1 LYS 122 HD2 -0.42 -0.10 -0.04 -0.04 1.69 1.08 1bgoA1 LYS 122 HD3 -0.19 -0.01 -0.04 -0.04 1.68 1.41 1bgoA1 LYS 122 HE2 -0.08 0.06 -0.16 -0.04 2.99 2.77 1bgoA1 LYS 122 HE3 -0.24 -0.01 -0.10 -0.04 2.99 2.60 1bgoA1 ARG 123 H 0.04 0.47 -0.09 -0.55 8.46 8.33 1bgoA1 ARG 123 HA 0.04 0.08 0.39 -0.75 4.34 4.09 1bgoA1 ARG 123 HB2 0.04 0.05 -0.00 -0.04 1.90 1.95 1bgoA1 ARG 123 HB3 0.03 0.01 0.04 -0.04 1.80 1.84 1bgoA1 ARG 123 HG2 0.01 0.29 0.21 -0.04 1.67 2.14 1bgoA1 ARG 123 HG3 0.03 -0.11 0.02 -0.04 1.67 1.57 1bgoA1 ARG 123 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 1bgoA1 ARG 123 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1bgoA1 ALA 124 H 0.06 0.37 -0.44 -0.55 8.40 7.84 1bgoA1 ALA 124 HA -0.09 0.02 0.34 -0.75 4.34 3.86 1bgoA1 ALA 124 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1bgoA1 VAL 125 H 0.11 0.55 -0.11 -0.55 8.24 8.24 1bgoA1 VAL 125 HA 0.03 0.34 0.34 -0.75 4.13 4.09 1bgoA1 VAL 125 HB 0.46 0.04 0.07 -0.04 2.12 2.65 1bgoA1 VAL 125 HG13 0.41 -0.03 -0.31 -0.04 0.97 0.99 1bgoA1 VAL 125 HG23 0.20 0.06 -0.01 -0.04 0.95 1.15 1bgoA1 ALA 126 H 0.24 0.66 -0.13 -0.55 8.40 8.61 1bgoA1 ALA 126 HA 0.22 -0.06 0.29 -0.75 4.34 4.03 1bgoA1 ALA 126 HB3 0.21 -0.02 0.07 -0.04 1.41 1.63 1bgoA1 ARG 127 H 0.04 0.50 -0.23 -0.55 8.46 8.22 1bgoA1 ARG 127 HA 0.04 0.13 0.78 -0.75 4.34 4.53 1bgoA1 ARG 127 HB2 -0.03 -0.01 -0.04 -0.04 1.90 1.78 1bgoA1 ARG 127 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 1bgoA1 ARG 127 HG2 0.02 0.64 0.13 -0.04 1.67 2.42 1bgoA1 ARG 127 HG3 0.02 -0.12 -0.03 -0.04 1.67 1.49 1bgoA1 ARG 127 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 1bgoA1 ARG 127 HD3 0.04 0.01 -0.24 -0.04 3.22 2.98 1bgoA1 VAL 128 H -0.10 0.50 -0.03 -0.55 8.24 8.06 1bgoA1 VAL 128 HA -0.14 0.11 0.87 -0.75 4.13 4.22 1bgoA1 VAL 128 HB -0.49 0.24 0.12 -0.04 2.12 1.95 1bgoA1 VAL 128 HG13 -0.52 -0.04 -0.18 -0.04 0.97 0.20 1bgoA1 VAL 128 HG23 -0.69 -0.06 -0.07 -0.04 0.95 0.09 1bgoA1 GLY 129 H -0.19 0.38 0.26 -0.55 8.43 8.33 1bgoA1 GLY 129 HA2 -1.81 -0.04 0.28 -0.51 4.01 1.94 1bgoA1 GLY 129 HA3 -0.59 0.19 0.80 -0.51 4.01 3.91 1bgoA1 PRO 130 HA -0.02 0.22 0.52 -0.51 4.44 4.65 1bgoA1 PRO 130 HB2 -0.01 0.00 0.05 -0.04 2.28 2.28 1bgoA1 PRO 130 HB3 0.03 -0.05 -0.04 -0.04 2.02 1.92 1bgoA1 PRO 130 HG2 0.06 0.08 0.01 -0.04 2.03 2.13 1bgoA1 PRO 130 HG3 0.01 -0.04 0.06 -0.04 2.03 2.01 1bgoA1 PRO 130 HD2 -0.16 0.15 0.18 -0.04 3.68 3.81 1bgoA1 PRO 130 HD3 -0.96 0.09 0.19 -0.04 3.65 2.93 1bgoA1 VAL 131 H 0.01 0.47 0.37 -0.55 8.24 8.55 1bgoA1 VAL 131 HA 0.06 0.24 1.09 -0.75 4.13 4.77 1bgoA1 VAL 131 HB -0.03 -0.12 0.10 -0.04 2.12 2.03 1bgoA1 VAL 131 HG13 0.10 0.02 -0.14 -0.04 0.97 0.91 1bgoA1 VAL 131 HG23 -0.05 0.06 -0.21 -0.04 0.95 0.71 1bgoA1 SER 132 H 0.16 0.42 0.34 -0.55 8.46 8.84 1bgoA1 SER 132 HA 0.03 0.13 0.75 -0.75 4.49 4.65 1bgoA1 SER 132 HB2 0.22 0.03 0.22 -0.04 3.95 4.37 1bgoA1 SER 132 HB3 0.06 -0.07 0.04 -0.04 3.93 3.91 1bgoA1 VAL 133 H -0.06 0.50 0.32 -0.55 8.24 8.45 1bgoA1 VAL 133 HA -0.06 0.26 0.83 -0.75 4.13 4.41 1bgoA1 VAL 133 HB -0.15 0.14 0.05 -0.04 2.12 2.12 1bgoA1 VAL 133 HG13 -0.19 0.01 -0.21 -0.04 0.97 0.54 1bgoA1 VAL 133 HG23 -0.15 -0.04 -0.29 -0.04 0.95 0.43 1bgoA1 ALA 134 H -0.07 0.28 0.07 -0.55 8.40 8.13 1bgoA1 ALA 134 HA -0.09 0.15 0.98 -0.75 4.34 4.63 1bgoA1 ALA 134 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 1bgoA1 ILE 135 H -0.10 0.56 0.27 -0.55 8.25 8.44 1bgoA1 ILE 135 HA -0.05 0.32 0.83 -0.75 4.18 4.52 1bgoA1 ILE 135 HB -0.12 0.01 0.03 -0.04 1.89 1.77 1bgoA1 ILE 135 HG12 -0.20 -0.01 -0.18 -0.04 1.49 1.06 1bgoA1 ILE 135 HG13 -0.19 -0.09 -0.26 -0.04 1.21 0.63 1bgoA1 ILE 135 HG23 -0.07 -0.02 -0.36 -0.04 0.93 0.44 1bgoA1 ILE 135 HD13 -0.37 0.01 -0.24 -0.04 0.88 0.25 1bgoA1 ASP 136 H -0.06 0.46 0.29 -0.55 8.40 8.54 1bgoA1 ASP 136 HA -0.04 0.00 0.88 -0.75 4.63 4.72 1bgoA1 ASP 136 HB2 -0.00 0.49 0.26 -0.04 2.71 3.41 1bgoA1 ASP 136 HB3 -0.00 -0.16 0.29 -0.04 2.70 2.79 1bgoA1 ALA 137 H -0.09 0.18 0.01 -0.55 8.40 7.95 1bgoA1 ALA 137 HA -0.74 0.19 0.78 -0.75 4.34 3.80 1bgoA1 ALA 137 HB3 -0.31 0.04 -0.08 -0.04 1.41 1.01 1bgoA1 SER 138 H -0.03 0.04 -0.09 -0.55 8.46 7.83 1bgoA1 SER 138 HA 0.04 0.23 0.48 -0.75 4.49 4.47 1bgoA1 SER 138 HB2 0.02 0.06 0.03 -0.04 3.95 4.01 1bgoA1 SER 138 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1bgoA1 LEU 139 H 0.08 0.03 -0.18 -0.55 8.37 7.75 1bgoA1 LEU 139 HA 0.11 0.13 0.50 -0.75 4.35 4.34 1bgoA1 LEU 139 HB2 0.20 0.03 0.05 -0.04 1.64 1.88 1bgoA1 LEU 139 HB3 0.24 -0.16 -0.06 -0.04 1.64 1.63 1bgoA1 LEU 139 HG 0.12 0.02 -0.01 -0.04 1.64 1.74 1bgoA1 LEU 139 HD13 0.07 0.04 -0.09 -0.04 0.93 0.91 1bgoA1 LEU 139 HD23 0.14 -0.02 -0.18 -0.04 0.89 0.79 1bgoA1 THR 140 H 0.14 0.20 0.19 -0.55 8.28 8.26 1bgoA1 THR 140 HA 0.12 0.16 0.37 -0.75 4.39 4.28 1bgoA1 THR 140 HB 0.19 -0.06 0.07 -0.04 4.32 4.47 1bgoA1 THR 140 HG23 0.43 0.03 -0.16 -0.04 1.22 1.47 1bgoA1 SER 141 H 0.24 0.03 -0.22 -0.55 8.46 7.96 1bgoA1 SER 141 HA 0.29 0.17 0.45 -0.75 4.49 4.64 1bgoA1 SER 141 HB2 0.43 0.07 -0.04 -0.04 3.95 4.36 1bgoA1 SER 141 HB3 0.23 0.04 0.05 -0.04 3.93 4.22 1bgoA1 PHE 142 H 0.30 0.17 -0.47 -0.55 8.34 7.79 1bgoA1 PHE 142 HA -0.43 0.05 0.36 -0.75 4.62 3.84 1bgoA1 PHE 142 HB2 -0.35 -0.12 -0.01 -0.04 3.15 2.63 1bgoA1 PHE 142 HB3 0.02 0.19 0.02 -0.04 3.06 3.25 1bgoA1 PHE 142 HD2 -0.22 0.05 -0.16 -0.04 7.28 6.91 1bgoA1 PHE 142 HE2 -0.44 -0.00 -0.13 -0.04 7.38 6.77 1bgoA1 PHE 142 HZ -0.40 -0.01 -0.15 -0.04 7.32 6.72 1bgoA1 GLN 143 H 0.28 0.31 -0.11 -0.55 8.47 8.41 1bgoA1 GLN 143 HA 0.65 0.04 0.30 -0.75 4.36 4.59 1bgoA1 GLN 143 HB2 -0.14 0.01 0.03 -0.04 2.15 2.02 1bgoA1 GLN 143 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.94 1bgoA1 GLN 143 HG2 0.46 -0.00 -0.05 -0.04 2.40 2.76 1bgoA1 GLN 143 HG3 0.19 0.12 -0.18 -0.04 2.39 2.48 1bgoA1 GLN 143 HE21 -0.09 -0.07 -0.01 -0.04 6.97 6.76 1bgoA1 GLN 143 HE22 0.10 0.25 0.08 -0.04 7.69 8.08 1bgoA1 PHE 144 H 0.23 0.28 -0.51 -0.55 8.34 7.79 1bgoA1 PHE 144 HA 0.08 0.18 0.84 -0.75 4.62 4.97 1bgoA1 PHE 144 HB2 0.08 0.03 0.07 -0.04 3.15 3.29 1bgoA1 PHE 144 HB3 0.02 -0.05 0.15 -0.04 3.06 3.14 1bgoA1 PHE 144 HD2 0.05 0.04 0.00 -0.04 7.28 7.32 1bgoA1 PHE 144 HE2 0.03 -0.03 -0.01 -0.04 7.38 7.32 1bgoA1 PHE 144 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1bgoA1 TYR 145 H 0.18 0.36 -0.40 -0.55 8.29 7.87 1bgoA1 TYR 145 HA -0.01 -0.03 0.45 -0.75 4.56 4.20 1bgoA1 TYR 145 HB2 -0.17 -0.01 0.14 -0.04 3.06 2.99 1bgoA1 TYR 145 HB3 -0.31 0.10 0.08 -0.04 2.98 2.80 1bgoA1 TYR 145 HD2 -0.24 -0.06 -0.30 -0.04 7.15 6.51 1bgoA1 TYR 145 HE2 -0.05 0.11 -0.19 -0.04 6.85 6.68 1bgoA1 SER 146 H -0.85 -0.10 0.25 -0.55 8.46 7.21 1bgoA1 SER 146 HA -0.33 0.16 0.65 -0.75 4.49 4.22 1bgoA1 SER 146 HB2 -0.18 -0.01 0.06 -0.04 3.95 3.78 1bgoA1 SER 146 HB3 -0.17 0.12 -0.07 -0.04 3.93 3.76 1bgoA1 LYS 147 H -0.85 0.08 0.28 -0.55 8.42 7.38 1bgoA1 LYS 147 HA -0.27 0.18 0.76 -0.75 4.32 4.24 1bgoA1 LYS 147 HB2 -0.11 -0.03 0.11 -0.04 1.87 1.80 1bgoA1 LYS 147 HB3 -0.18 0.09 -0.35 -0.04 1.79 1.32 1bgoA1 LYS 147 HG2 -0.16 -0.02 -0.06 -0.04 1.46 1.18 1bgoA1 LYS 147 HG3 -0.14 -0.00 -0.34 -0.04 1.46 0.93 1bgoA1 LYS 147 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.56 1bgoA1 LYS 147 HD3 -0.07 0.03 -0.05 -0.04 1.68 1.55 1bgoA1 LYS 147 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1bgoA1 LYS 147 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1bgoA1 GLY 148 H -0.02 0.13 0.12 -0.55 8.43 8.11 1bgoA1 GLY 148 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 1bgoA1 GLY 148 HA3 0.02 0.16 0.53 -0.51 4.01 4.21 1bgoA1 VAL 149 H 0.11 0.16 0.04 -0.55 8.24 8.00 1bgoA1 VAL 149 HA 0.18 0.19 0.68 -0.75 4.13 4.42 1bgoA1 VAL 149 HB 0.11 -0.03 0.11 -0.04 2.12 2.27 1bgoA1 VAL 149 HG13 0.18 0.03 -0.31 -0.04 0.97 0.82 1bgoA1 VAL 149 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 1bgoA1 TYR 150 H 0.44 0.59 0.12 -0.55 8.29 8.89 1bgoA1 TYR 150 HA 0.27 0.02 0.38 -0.75 4.56 4.47 1bgoA1 TYR 150 HB2 0.33 0.07 0.07 -0.04 3.06 3.49 1bgoA1 TYR 150 HB3 0.19 0.00 0.13 -0.04 2.98 3.26 1bgoA1 TYR 150 HD2 0.29 0.04 -0.11 -0.04 7.15 7.32 1bgoA1 TYR 150 HE2 0.21 -0.03 -0.23 -0.04 6.85 6.77 1bgoA1 TYR 151 H -0.47 0.24 0.18 -0.55 8.29 7.69 1bgoA1 TYR 151 HA -0.39 -0.02 0.35 -0.75 4.56 3.75 1bgoA1 TYR 151 HB2 -0.05 0.14 0.20 -0.04 3.06 3.31 1bgoA1 TYR 151 HB3 -0.07 0.05 0.04 -0.04 2.98 2.95 1bgoA1 TYR 151 HD2 -0.02 0.00 -0.04 -0.04 7.15 7.05 1bgoA1 TYR 151 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1bgoA1 ASP 152 H -0.92 0.30 0.16 -0.55 8.40 7.39 1bgoA1 ASP 152 HA -0.32 0.19 0.74 -0.75 4.63 4.49 1bgoA1 ASP 152 HB2 -0.17 0.08 -0.25 -0.04 2.71 2.33 1bgoA1 ASP 152 HB3 -0.07 -0.08 0.04 -0.04 2.70 2.54 1bgoA1 GLU 153 H -0.17 0.22 0.16 -0.55 8.60 8.27 1bgoA1 GLU 153 HA -0.15 0.13 0.46 -0.75 4.29 3.98 1bgoA1 GLU 153 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 1bgoA1 GLU 153 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 1bgoA1 GLU 153 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1bgoA1 GLU 153 HG3 -0.02 -0.07 0.12 -0.04 2.34 2.34 1bgoA1 SER 154 H -0.05 -0.02 -0.22 -0.55 8.46 7.63 1bgoA1 SER 154 HA 0.01 0.23 0.74 -0.75 4.49 4.72 1bgoA1 SER 154 HB2 0.04 -0.08 0.02 -0.04 3.95 3.88 1bgoA1 SER 154 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1bgoA1 CYS 155 H -0.05 0.23 -0.34 -0.55 8.50 7.80 1bgoA1 CYS 155 HA 0.05 -0.03 0.43 -0.75 4.58 4.28 1bgoA1 CYS 155 HB2 -0.02 0.16 0.18 -0.04 2.97 3.26 1bgoA1 CYS 155 HB3 0.03 -0.18 0.05 -0.04 2.97 2.82 1bgoA1 ASN 156 H 0.03 0.12 0.22 -0.55 8.53 8.36 1bgoA1 ASN 156 HA 0.02 0.19 0.75 -0.75 4.76 4.97 1bgoA1 ASN 156 HB2 0.02 0.17 0.06 -0.04 2.88 3.09 1bgoA1 ASN 156 HB3 0.02 -0.02 0.26 -0.04 2.79 3.01 1bgoA1 ASN 156 HD21 0.01 0.06 -0.08 -0.04 7.03 6.98 1bgoA1 ASN 156 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1bgoA1 SER 157 H 0.03 0.29 0.13 -0.55 8.46 8.37 1bgoA1 SER 157 HA 0.02 0.10 0.03 -0.75 4.49 3.88 1bgoA1 SER 157 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 1bgoA1 SER 157 HB3 0.04 -0.01 0.14 -0.04 3.93 4.05 1bgoA1 ASP 158 H 0.02 -0.00 -0.63 -0.55 8.40 7.24 1bgoA1 ASP 158 HA 0.01 0.25 0.86 -0.75 4.63 5.00 1bgoA1 ASP 158 HB2 0.01 -0.01 -0.06 -0.04 2.71 2.62 1bgoA1 ASP 158 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 1bgoA1 ASN 159 H 0.01 0.53 -0.21 -0.55 8.53 8.32 1bgoA1 ASN 159 HA 0.01 0.20 0.79 -0.75 4.76 5.00 1bgoA1 ASN 159 HB2 0.01 -0.04 0.07 -0.04 2.88 2.88 1bgoA1 ASN 159 HB3 0.01 -0.06 0.31 -0.04 2.79 3.01 1bgoA1 ASN 159 HD21 0.01 0.03 0.01 -0.04 7.03 7.05 1bgoA1 ASN 159 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 1bgoA1 LEU 160 H 0.01 0.31 -0.28 -0.55 8.37 7.86 1bgoA1 LEU 160 HA -0.01 0.19 0.46 -0.75 4.35 4.23 1bgoA1 LEU 160 HB2 0.02 0.00 0.06 -0.04 1.64 1.69 1bgoA1 LEU 160 HB3 0.01 -0.04 -0.11 -0.04 1.64 1.46 1bgoA1 LEU 160 HG 0.00 -0.04 -0.37 -0.04 1.64 1.19 1bgoA1 LEU 160 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1bgoA1 LEU 160 HD23 -0.01 0.06 -0.24 -0.04 0.89 0.65 1bgoA1 ASN 161 H -0.00 0.25 0.19 -0.55 8.53 8.43 1bgoA1 ASN 161 HA 0.02 0.26 0.89 -0.75 4.76 5.18 1bgoA1 ASN 161 HB2 0.02 0.04 0.15 -0.04 2.88 3.04 1bgoA1 ASN 161 HB3 0.01 0.05 -0.02 -0.04 2.79 2.78 1bgoA1 ASN 161 HD21 -0.00 -0.20 0.07 -0.04 7.03 6.86 1bgoA1 ASN 161 HD22 0.00 0.09 -0.03 -0.04 7.74 7.77 1bgoA1 HIS 162 H 0.03 0.42 0.08 -0.55 8.41 8.40 1bgoA1 HIS 162 HA -0.00 0.09 0.75 -0.75 4.63 4.71 1bgoA1 HIS 162 HB2 -0.01 0.08 -0.35 -0.04 3.26 2.95 1bgoA1 HIS 162 HB3 -0.18 -0.09 -0.12 -0.04 3.20 2.77 1bgoA1 HIS 162 HD2 -0.64 -0.02 -0.17 -0.04 6.97 6.09 1bgoA1 HIS 162 HE1 -0.17 -0.06 0.02 -0.04 7.75 7.50 1bgoA1 ALA 163 H -0.03 0.08 0.09 -0.55 8.40 7.99 1bgoA1 ALA 163 HA -0.14 0.23 0.96 -0.75 4.34 4.63 1bgoA1 ALA 163 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.25 1bgoA1 VAL 164 H -0.19 0.84 0.38 -0.55 8.24 8.72 1bgoA1 VAL 164 HA -0.31 0.14 0.72 -0.75 4.13 3.92 1bgoA1 VAL 164 HB -0.43 -0.09 -0.35 -0.04 2.12 1.21 1bgoA1 VAL 164 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.60 1bgoA1 VAL 164 HG23 -0.40 0.13 0.02 -0.04 0.95 0.67 1bgoA1 LEU 165 H -0.14 0.42 0.22 -0.55 8.37 8.34 1bgoA1 LEU 165 HA -0.04 0.23 0.98 -0.75 4.35 4.77 1bgoA1 LEU 165 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.50 1bgoA1 LEU 165 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.60 1bgoA1 LEU 165 HG 0.04 0.06 -0.39 -0.04 1.64 1.31 1bgoA1 LEU 165 HD13 0.04 0.05 -0.31 -0.04 0.93 0.67 1bgoA1 LEU 165 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1bgoA1 ALA 166 H -0.02 0.85 0.31 -0.55 8.40 8.99 1bgoA1 ALA 166 HA 0.06 0.14 0.81 -0.75 4.34 4.59 1bgoA1 ALA 166 HB3 -0.11 -0.00 0.15 -0.04 1.41 1.40 1bgoA1 VAL 167 H 0.19 0.83 0.40 -0.55 8.24 9.11 1bgoA1 VAL 167 HA 0.17 0.15 0.79 -0.75 4.13 4.48 1bgoA1 VAL 167 HB 0.25 0.05 -0.08 -0.04 2.12 2.30 1bgoA1 VAL 167 HG13 0.17 -0.04 -0.11 -0.04 0.97 0.95 1bgoA1 VAL 167 HG23 0.20 0.00 -0.12 -0.04 0.95 0.99 1bgoA1 GLY 168 H 0.30 0.29 0.14 -0.55 8.43 8.61 1bgoA1 GLY 168 HA2 0.21 0.07 0.19 -0.51 4.01 3.97 1bgoA1 GLY 168 HA3 0.06 0.16 0.51 -0.51 4.01 4.23 1bgoA1 TYR 169 H -0.43 0.45 0.39 -0.55 8.29 8.14 1bgoA1 TYR 169 HA 0.08 -0.00 0.73 -0.75 4.56 4.61 1bgoA1 TYR 169 HB2 -0.45 0.09 0.25 -0.04 3.06 2.91 1bgoA1 TYR 169 HB3 0.05 -0.02 0.05 -0.04 2.98 3.02 1bgoA1 TYR 169 HD2 0.04 0.02 -0.26 -0.04 7.15 6.91 1bgoA1 TYR 169 HE2 0.01 0.14 -0.25 -0.04 6.85 6.72 1bgoA1 GLY 170 H -0.40 0.47 0.31 -0.55 8.43 8.25 1bgoA1 GLY 170 HA2 -0.16 0.26 0.57 -0.51 4.01 4.17 1bgoA1 GLY 170 HA3 -0.26 0.03 0.42 -0.51 4.01 3.70 1bgoA1 ILE 171 H -0.12 0.31 0.13 -0.55 8.25 8.02 1bgoA1 ILE 171 HA -0.09 0.26 0.76 -0.75 4.18 4.36 1bgoA1 ILE 171 HB -0.09 0.08 -0.27 -0.04 1.89 1.58 1bgoA1 ILE 171 HG12 -0.00 -0.20 -0.25 -0.04 1.49 1.00 1bgoA1 ILE 171 HG13 -0.02 0.00 -0.57 -0.04 1.21 0.59 1bgoA1 ILE 171 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.79 1bgoA1 ILE 171 HD13 -0.04 0.03 -0.16 -0.04 0.88 0.66 1bgoA1 GLN 172 H 0.15 0.49 0.17 -0.55 8.47 8.73 1bgoA1 GLN 172 HA 0.10 0.23 0.87 -0.75 4.36 4.81 1bgoA1 GLN 172 HB2 0.09 0.03 -0.06 -0.04 2.15 2.16 1bgoA1 GLN 172 HB3 0.10 -0.09 0.09 -0.04 2.02 2.08 1bgoA1 GLN 172 HG2 0.03 -0.06 -0.11 -0.04 2.40 2.22 1bgoA1 GLN 172 HG3 0.03 0.06 -0.34 -0.04 2.39 2.09 1bgoA1 GLN 172 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1bgoA1 GLN 172 HE22 0.03 0.05 0.05 -0.04 7.69 7.77 1bgoA1 LYS 173 H 0.04 -0.09 -0.04 -0.55 8.42 7.78 1bgoA1 LYS 173 HA 0.01 0.20 0.46 -0.75 4.32 4.24 1bgoA1 LYS 173 HB2 0.02 -0.05 0.19 -0.04 1.87 1.99 1bgoA1 LYS 173 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 1bgoA1 LYS 173 HG2 0.01 0.10 0.07 -0.04 1.46 1.59 1bgoA1 LYS 173 HG3 0.02 -0.05 -0.56 -0.04 1.46 0.83 1bgoA1 LYS 173 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1bgoA1 LYS 173 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1bgoA1 LYS 173 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1bgoA1 LYS 173 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1bgoA1 GLY 174 H 0.00 0.22 -0.09 -0.55 8.43 8.01 1bgoA1 GLY 174 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1bgoA1 GLY 174 HA3 -0.01 0.17 0.45 -0.51 4.01 4.11 1bgoA1 ASN 175 H 0.03 -0.32 -0.60 -0.55 8.53 7.09 1bgoA1 ASN 175 HA -0.01 0.23 0.95 -0.75 4.76 5.18 1bgoA1 ASN 175 HB2 0.07 -0.18 0.11 -0.04 2.88 2.83 1bgoA1 ASN 175 HB3 0.05 0.12 0.04 -0.04 2.79 2.95 1bgoA1 ASN 175 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 1bgoA1 ASN 175 HD22 0.03 -0.15 0.02 -0.04 7.74 7.60 1bgoA1 LYS 176 H -0.05 0.21 0.20 -0.55 8.42 8.23 1bgoA1 LYS 176 HA -0.15 0.25 0.79 -0.75 4.32 4.46 1bgoA1 LYS 176 HB2 -0.13 0.05 0.13 -0.04 1.87 1.87 1bgoA1 LYS 176 HB3 -0.24 0.02 0.07 -0.04 1.79 1.59 1bgoA1 LYS 176 HG2 -0.13 0.09 0.02 -0.04 1.46 1.40 1bgoA1 LYS 176 HG3 -0.09 -0.04 0.02 -0.04 1.46 1.31 1bgoA1 LYS 176 HD2 -0.10 0.00 0.03 -0.04 1.69 1.59 1bgoA1 LYS 176 HD3 -0.15 -0.03 -0.03 -0.04 1.68 1.43 1bgoA1 LYS 176 HE2 -0.07 0.00 0.00 -0.04 2.99 2.88 1bgoA1 LYS 176 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 1bgoA1 HIS 177 H -0.43 0.57 0.34 -0.55 8.41 8.34 1bgoA1 HIS 177 HA -0.10 0.14 0.78 -0.75 4.63 4.70 1bgoA1 HIS 177 HB2 0.12 -0.05 -0.21 -0.04 3.26 3.08 1bgoA1 HIS 177 HB3 0.04 0.04 -0.66 -0.04 3.20 2.57 1bgoA1 HIS 177 HD2 0.02 0.04 -0.29 -0.04 6.97 6.70 1bgoA1 HIS 177 HE1 0.02 0.05 -0.37 -0.04 7.75 7.41 1bgoA1 TRP 178 H 0.45 0.40 0.24 -0.55 7.97 8.51 1bgoA1 TRP 178 HA 0.24 0.22 1.00 -0.75 4.62 5.33 1bgoA1 TRP 178 HB2 0.16 -0.06 0.11 -0.04 3.23 3.39 1bgoA1 TRP 178 HB3 0.15 0.08 0.02 -0.04 3.23 3.44 1bgoA1 TRP 178 HD1 0.12 0.15 -0.16 -0.04 7.22 7.29 1bgoA1 TRP 178 HE1 0.06 -0.16 -0.01 -0.04 10.20 10.05 1bgoA1 TRP 178 HE3 0.20 0.19 0.02 -0.04 7.59 7.95 1bgoA1 TRP 178 HZ2 -0.01 -0.15 -0.02 -0.04 7.44 7.21 1bgoA1 TRP 178 HZ3 -0.00 0.06 -0.17 -0.04 7.13 6.98 1bgoA1 TRP 178 HH2 -0.10 0.04 -0.12 -0.04 7.19 6.98 1bgoA1 ILE 179 H 0.43 0.52 0.09 -0.55 8.25 8.74 1bgoA1 ILE 179 HA 0.21 0.13 0.69 -0.75 4.18 4.46 1bgoA1 ILE 179 HB 0.19 -0.09 -0.05 -0.04 1.89 1.90 1bgoA1 ILE 179 HG12 0.16 0.03 -0.20 -0.04 1.49 1.45 1bgoA1 ILE 179 HG13 0.34 -0.08 -0.30 -0.04 1.21 1.13 1bgoA1 ILE 179 HG23 0.06 0.02 -0.15 -0.04 0.93 0.81 1bgoA1 ILE 179 HD13 0.08 0.02 -0.14 -0.04 0.88 0.81 1bgoA1 ILE 180 H 0.21 0.58 0.27 -0.55 8.25 8.77 1bgoA1 ILE 180 HA 0.12 0.30 1.08 -0.75 4.18 4.93 1bgoA1 ILE 180 HB 0.11 0.12 0.16 -0.04 1.89 2.25 1bgoA1 ILE 180 HG12 0.23 0.05 -0.27 -0.04 1.49 1.46 1bgoA1 ILE 180 HG13 0.12 -0.06 -0.13 -0.04 1.21 1.10 1bgoA1 ILE 180 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 1bgoA1 ILE 180 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 1bgoA1 LYS 181 H 0.04 0.56 0.29 -0.55 8.42 8.76 1bgoA1 LYS 181 HA -0.69 0.14 0.74 -0.75 4.32 3.75 1bgoA1 LYS 181 HB2 0.07 -0.02 0.03 -0.04 1.87 1.91 1bgoA1 LYS 181 HB3 -0.08 -0.09 0.11 -0.04 1.79 1.69 1bgoA1 LYS 181 HG2 -0.29 0.13 -0.19 -0.04 1.46 1.06 1bgoA1 LYS 181 HG3 -0.62 0.02 -0.01 -0.04 1.46 0.81 1bgoA1 LYS 181 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 1bgoA1 LYS 181 HD3 -0.04 -0.07 -0.09 -0.04 1.68 1.43 1bgoA1 LYS 181 HE2 -0.08 -0.11 -0.04 -0.04 2.99 2.71 1bgoA1 LYS 181 HE3 0.00 0.06 -0.21 -0.04 2.99 2.81 1bgoA1 ASN 182 H -0.38 0.47 0.24 -0.55 8.53 8.32 1bgoA1 ASN 182 HA -0.44 0.13 0.85 -0.75 4.76 4.56 1bgoA1 ASN 182 HB2 -0.41 0.04 -0.07 -0.04 2.88 2.39 1bgoA1 ASN 182 HB3 -0.41 0.08 0.07 -0.04 2.79 2.48 1bgoA1 ASN 182 HD21 -3.12 0.00 -0.08 -0.04 7.03 3.79 1bgoA1 ASN 182 HD22 -2.29 0.07 -0.12 -0.04 7.74 5.35 1bgoA1 SER 183 H -0.56 0.17 0.10 -0.55 8.46 7.62 1bgoA1 SER 183 HA -0.33 0.25 0.82 -0.75 4.49 4.48 1bgoA1 SER 183 HB2 -0.80 -0.09 0.11 -0.04 3.95 3.13 1bgoA1 SER 183 HB3 -0.35 0.07 0.01 -0.04 3.93 3.62 1bgoA1 TRP 184 H -0.15 0.17 -0.22 -0.55 7.97 7.22 1bgoA1 TRP 184 HA -0.21 0.12 0.92 -0.75 4.62 4.69 1bgoA1 TRP 184 HB2 -0.62 0.04 0.03 -0.04 3.23 2.64 1bgoA1 TRP 184 HB3 -0.30 0.05 0.16 -0.04 3.23 3.10 1bgoA1 TRP 184 HD1 -0.24 0.11 -0.30 -0.04 7.22 6.75 1bgoA1 TRP 184 HE1 -0.45 -0.01 -0.04 -0.04 10.20 9.66 1bgoA1 TRP 184 HE3 -2.51 0.05 -0.03 -0.04 7.59 5.05 1bgoA1 TRP 184 HZ2 -0.79 -0.02 -0.06 -0.04 7.44 6.53 1bgoA1 TRP 184 HZ3 -0.16 0.04 -0.09 -0.04 7.13 6.88 1bgoA1 TRP 184 HH2 -0.11 0.13 -0.03 -0.04 7.19 7.14 1bgoA1 GLY 185 H 0.00 0.29 -0.14 -0.55 8.43 8.03 1bgoA1 GLY 185 HA2 0.03 0.07 0.06 -0.51 4.01 3.66 1bgoA1 GLY 185 HA3 0.09 0.15 0.58 -0.51 4.01 4.33 1bgoA1 GLU 186 H 0.06 0.21 0.02 -0.55 8.60 8.35 1bgoA1 GLU 186 HA 0.12 0.09 0.03 -0.75 4.29 3.78 1bgoA1 GLU 186 HB2 0.10 0.06 0.05 -0.04 2.09 2.25 1bgoA1 GLU 186 HB3 0.07 0.03 0.10 -0.04 1.99 2.14 1bgoA1 GLU 186 HG2 0.07 -0.03 -0.11 -0.04 2.34 2.23 1bgoA1 GLU 186 HG3 0.06 0.02 -0.09 -0.04 2.34 2.30 1bgoA1 ASN 187 H 0.12 -0.02 -0.67 -0.55 8.53 7.42 1bgoA1 ASN 187 HA 0.08 0.15 0.44 -0.75 4.76 4.67 1bgoA1 ASN 187 HB2 0.09 -0.06 0.01 -0.04 2.88 2.87 1bgoA1 ASN 187 HB3 0.09 0.04 0.00 -0.04 2.79 2.88 1bgoA1 ASN 187 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 1bgoA1 ASN 187 HD22 0.06 -0.12 -0.15 -0.04 7.74 7.49 1bgoA1 TRP 188 H 0.33 0.51 -0.29 -0.55 7.97 7.98 1bgoA1 TRP 188 HA 0.09 0.16 0.77 -0.75 4.62 4.88 1bgoA1 TRP 188 HB2 0.15 0.06 -0.02 -0.04 3.23 3.38 1bgoA1 TRP 188 HB3 0.16 -0.02 -0.08 -0.04 3.23 3.25 1bgoA1 TRP 188 HD1 0.10 0.01 0.06 -0.04 7.22 7.35 1bgoA1 TRP 188 HE1 0.21 0.22 0.10 -0.04 10.20 10.69 1bgoA1 TRP 188 HE3 -0.00 -0.03 -0.49 -0.04 7.59 7.02 1bgoA1 TRP 188 HZ2 -0.45 0.18 -0.08 -0.04 7.44 7.05 1bgoA1 TRP 188 HZ3 -0.20 -0.04 -0.45 -0.04 7.13 6.39 1bgoA1 TRP 188 HH2 -0.66 -0.07 -0.22 -0.04 7.19 6.19 1bgoA1 GLY 189 H -1.15 0.20 0.12 -0.55 8.43 7.05 1bgoA1 GLY 189 HA2 -0.67 0.36 0.30 -0.51 4.01 3.49 1bgoA1 GLY 189 HA3 -1.36 -0.05 0.13 -0.51 4.01 2.22 1bgoA1 ASN 190 H -0.05 0.78 0.19 -0.55 8.53 8.91 1bgoA1 ASN 190 HA 0.01 0.21 1.06 -0.75 4.76 5.29 1bgoA1 ASN 190 HB2 0.18 0.09 0.05 -0.04 2.88 3.17 1bgoA1 ASN 190 HB3 0.15 -0.07 0.13 -0.04 2.79 2.96 1bgoA1 ASN 190 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1bgoA1 ASN 190 HD22 0.06 -0.08 0.02 -0.04 7.74 7.70 1bgoA1 LYS 191 H 0.04 0.37 -0.15 -0.55 8.42 8.13 1bgoA1 LYS 191 HA 0.10 0.26 0.40 -0.75 4.32 4.33 1bgoA1 LYS 191 HB2 0.14 0.14 0.24 -0.04 1.87 2.35 1bgoA1 LYS 191 HB3 0.13 -0.05 0.25 -0.04 1.79 2.08 1bgoA1 LYS 191 HG2 0.05 0.01 0.04 -0.04 1.46 1.53 1bgoA1 LYS 191 HG3 0.05 -0.03 -0.13 -0.04 1.46 1.31 1bgoA1 LYS 191 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1bgoA1 LYS 191 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1bgoA1 LYS 191 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1bgoA1 LYS 191 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1bgoA1 GLY 192 H 0.17 0.67 -0.14 -0.55 8.43 8.59 1bgoA1 GLY 192 HA2 0.30 0.08 0.16 -0.51 4.01 4.03 1bgoA1 GLY 192 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 1bgoA1 TYR 193 H 0.34 0.33 -0.91 -0.55 8.29 7.50 1bgoA1 TYR 193 HA 0.19 0.23 1.25 -0.75 4.56 5.48 1bgoA1 TYR 193 HB2 0.05 0.15 -0.09 -0.04 3.06 3.14 1bgoA1 TYR 193 HB3 0.05 -0.09 -0.02 -0.04 2.98 2.88 1bgoA1 TYR 193 HD2 0.07 0.17 -0.31 -0.04 7.15 7.04 1bgoA1 TYR 193 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.78 1bgoA1 ILE 194 H 0.18 0.52 0.26 -0.55 8.25 8.66 1bgoA1 ILE 194 HA -0.55 0.11 0.74 -0.75 4.18 3.72 1bgoA1 ILE 194 HB -0.51 0.07 -0.26 -0.04 1.89 1.14 1bgoA1 ILE 194 HG12 -0.15 -0.06 -0.51 -0.04 1.49 0.73 1bgoA1 ILE 194 HG13 -1.23 0.03 -0.06 -0.04 1.21 -0.08 1bgoA1 ILE 194 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.88 1bgoA1 ILE 194 HD13 -0.57 -0.01 -0.11 -0.04 0.88 0.15 1bgoA1 LEU 195 H -0.08 0.27 0.16 -0.55 8.37 8.17 1bgoA1 LEU 195 HA 0.08 0.35 0.90 -0.75 4.35 4.93 1bgoA1 LEU 195 HB2 0.02 0.19 0.20 -0.04 1.64 2.01 1bgoA1 LEU 195 HB3 -0.17 -0.06 -0.12 -0.04 1.64 1.25 1bgoA1 LEU 195 HG -1.11 -0.03 -0.22 -0.04 1.64 0.25 1bgoA1 LEU 195 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 1bgoA1 LEU 195 HD23 -0.22 0.00 -0.14 -0.04 0.89 0.49 1bgoA1 MET 196 H 0.31 0.53 0.25 -0.55 8.47 9.02 1bgoA1 MET 196 HA 0.36 0.14 0.89 -0.75 4.52 5.15 1bgoA1 MET 196 HB2 0.37 0.00 0.07 -0.04 2.15 2.55 1bgoA1 MET 196 HB3 0.39 0.05 -0.03 -0.04 2.03 2.39 1bgoA1 MET 196 HG2 0.48 -0.02 -0.12 -0.04 2.63 2.94 1bgoA1 MET 196 HG3 0.22 -0.01 -0.40 -0.04 2.56 2.33 1bgoA1 MET 196 HE3 0.27 0.00 -0.11 -0.04 2.10 2.22 1bgoA1 ALA 197 H 0.29 0.70 0.15 -0.55 8.40 8.99 1bgoA1 ALA 197 HA 0.15 0.16 0.52 -0.75 4.34 4.42 1bgoA1 ALA 197 HB3 0.22 0.01 0.14 -0.04 1.41 1.73 1bgoA1 ARG 198 H -0.02 0.60 0.20 -0.55 8.46 8.69 1bgoA1 ARG 198 HA 0.06 0.09 0.85 -0.75 4.34 4.58 1bgoA1 ARG 198 HB2 -1.10 0.02 -0.18 -0.04 1.90 0.61 1bgoA1 ARG 198 HB3 -0.41 -0.01 -0.31 -0.04 1.80 1.03 1bgoA1 ARG 198 HG2 -0.43 0.02 -0.26 -0.04 1.67 0.95 1bgoA1 ARG 198 HG3 -0.56 -0.18 0.00 -0.04 1.67 0.89 1bgoA1 ARG 198 HD2 -1.20 0.01 -0.07 -0.04 3.22 1.92 1bgoA1 ARG 198 HD3 -2.82 0.02 -0.11 -0.04 3.22 0.27 1bgoA1 ASN 199 H 0.06 0.12 0.08 -0.55 8.53 8.25 1bgoA1 ASN 199 HA 0.03 -0.05 0.30 -0.75 4.76 4.29 1bgoA1 ASN 199 HB2 -0.08 0.21 0.05 -0.04 2.88 3.02 1bgoA1 ASN 199 HB3 -0.04 0.02 0.22 -0.04 2.79 2.95 1bgoA1 ASN 199 HD21 -0.16 0.05 -0.05 -0.04 7.03 6.84 1bgoA1 ASN 199 HD22 -0.12 0.06 -0.03 -0.04 7.74 7.61 1bgoA1 LYS 200 H 0.08 0.09 -0.64 -0.55 8.42 7.40 1bgoA1 LYS 200 HA 0.00 0.23 0.58 -0.75 4.32 4.38 1bgoA1 LYS 200 HB2 0.14 -0.06 0.04 -0.04 1.87 1.94 1bgoA1 LYS 200 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1bgoA1 LYS 200 HG2 -0.09 0.07 -0.19 -0.04 1.46 1.21 1bgoA1 LYS 200 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 1bgoA1 LYS 200 HD2 -0.30 0.05 0.01 -0.04 1.69 1.40 1bgoA1 LYS 200 HD3 -0.70 -0.04 0.01 -0.04 1.68 0.91 1bgoA1 LYS 200 HE2 -0.36 -0.03 -0.01 -0.04 2.99 2.55 1bgoA1 LYS 200 HE3 -0.25 0.05 -0.02 -0.04 2.99 2.73 1bgoA1 ASN 201 H 0.05 0.42 -0.19 -0.55 8.53 8.26 1bgoA1 ASN 201 HA 0.06 0.06 0.24 -0.75 4.76 4.37 1bgoA1 ASN 201 HB2 0.09 0.09 0.01 -0.04 2.88 3.02 1bgoA1 ASN 201 HB3 0.06 0.03 0.17 -0.04 2.79 3.01 1bgoA1 ASN 201 HD21 0.04 0.03 -0.02 -0.04 7.03 7.03 1bgoA1 ASN 201 HD22 0.07 0.01 -0.06 -0.04 7.74 7.72 1bgoA1 ASN 202 H 0.13 -0.06 -0.42 -0.55 8.53 7.64 1bgoA1 ASN 202 HA 0.17 -0.04 0.17 -0.75 4.76 4.31 1bgoA1 ASN 202 HB2 0.09 0.05 -0.19 -0.04 2.88 2.78 1bgoA1 ASN 202 HB3 0.07 0.36 0.10 -0.04 2.79 3.28 1bgoA1 ASN 202 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.89 1bgoA1 ASN 202 HD22 0.04 0.16 0.02 -0.04 7.74 7.91 1bgoA1 ALA 203 H 0.19 0.03 -0.15 -0.55 8.40 7.93 1bgoA1 ALA 203 HA 0.13 0.10 0.22 -0.75 4.34 4.03 1bgoA1 ALA 203 HB3 0.25 0.06 0.08 -0.04 1.41 1.77 1bgoA1 CYS 204 H 0.07 0.23 0.08 -0.55 8.50 8.34 1bgoA1 CYS 204 HA 0.05 -0.04 0.17 -0.75 4.58 4.01 1bgoA1 CYS 204 HB2 0.13 0.26 -0.09 -0.04 2.97 3.23 1bgoA1 CYS 204 HB3 0.04 -0.09 0.26 -0.04 2.97 3.14 1bgoA1 GLY 205 H 0.06 0.45 -0.38 -0.55 8.43 8.02 1bgoA1 GLY 205 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 1bgoA1 GLY 205 HA3 0.01 0.17 0.52 -0.51 4.01 4.20 1bgoA1 ILE 206 H 0.05 0.39 -0.34 -0.55 8.25 7.80 1bgoA1 ILE 206 HA -0.09 0.08 0.12 -0.75 4.18 3.54 1bgoA1 ILE 206 HB 0.06 0.18 0.00 -0.04 1.89 2.10 1bgoA1 ILE 206 HG12 -0.72 0.01 -0.09 -0.04 1.49 0.65 1bgoA1 ILE 206 HG13 -0.59 -0.00 -0.15 -0.04 1.21 0.42 1bgoA1 ILE 206 HG23 0.17 -0.03 -0.16 -0.04 0.93 0.87 1bgoA1 ILE 206 HD13 -0.19 0.00 -0.10 -0.04 0.88 0.54 1bgoA1 ALA 207 H -0.00 0.05 -0.37 -0.55 8.40 7.53 1bgoA1 ALA 207 HA -0.09 0.25 0.86 -0.75 4.34 4.60 1bgoA1 ALA 207 HB3 0.01 0.01 -0.19 -0.04 1.41 1.21 1bgoA1 ASN 208 H -0.02 0.80 0.03 -0.55 8.53 8.79 1bgoA1 ASN 208 HA -0.01 -0.08 0.64 -0.75 4.76 4.55 1bgoA1 ASN 208 HB2 -0.01 0.19 0.17 -0.04 2.88 3.18 1bgoA1 ASN 208 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 1bgoA1 ASN 208 HD21 0.02 -0.11 0.04 -0.04 7.03 6.94 1bgoA1 ASN 208 HD22 0.01 0.42 0.18 -0.04 7.74 8.31 1bgoA1 LEU 209 H -0.04 0.14 -0.23 -0.55 8.37 7.69 1bgoA1 LEU 209 HA -0.05 0.20 0.67 -0.75 4.35 4.42 1bgoA1 LEU 209 HB2 -0.03 0.04 -0.18 -0.04 1.64 1.43 1bgoA1 LEU 209 HB3 -0.03 -0.08 0.13 -0.04 1.64 1.61 1bgoA1 LEU 209 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 1bgoA1 LEU 209 HD13 -0.18 0.02 0.05 -0.04 0.93 0.77 1bgoA1 LEU 209 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1bgoA1 ALA 210 H -0.03 0.21 -0.09 -0.55 8.40 7.95 1bgoA1 ALA 210 HA -0.01 0.46 1.07 -0.75 4.34 5.10 1bgoA1 ALA 210 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1bgoA1 SER 211 H 0.11 0.61 0.37 -0.55 8.46 9.00 1bgoA1 SER 211 HA 0.05 0.14 0.66 -0.75 4.49 4.59 1bgoA1 SER 211 HB2 0.14 0.02 -0.01 -0.04 3.95 4.06 1bgoA1 SER 211 HB3 0.04 0.07 -0.08 -0.04 3.93 3.92 1bgoA1 PHE 212 H -0.34 0.51 0.36 -0.55 8.34 8.32 1bgoA1 PHE 212 HA -0.13 0.11 0.76 -0.75 4.62 4.60 1bgoA1 PHE 212 HB2 -0.10 0.21 0.13 -0.04 3.15 3.35 1bgoA1 PHE 212 HB3 -0.03 -0.01 -0.02 -0.04 3.06 2.95 1bgoA1 PHE 212 HD2 -0.04 0.09 -0.26 -0.04 7.28 7.03 1bgoA1 PHE 212 HE2 -0.01 -0.02 -0.15 -0.04 7.38 7.16 1bgoA1 PHE 212 HZ -0.00 -0.00 -0.11 -0.04 7.32 7.17 1bgoA1 PRO 213 HA -0.41 0.12 1.00 -0.51 4.44 4.64 1bgoA1 PRO 213 HB2 -0.24 0.11 0.05 -0.04 2.28 2.16 1bgoA1 PRO 213 HB3 -1.20 -0.10 0.08 -0.04 2.02 0.76 1bgoA1 PRO 213 HG2 -0.14 0.10 -0.06 -0.04 2.03 1.89 1bgoA1 PRO 213 HG3 -0.23 -0.01 -0.16 -0.04 2.03 1.59 1bgoA1 PRO 213 HD2 -0.06 0.22 0.18 -0.04 3.68 3.98 1bgoA1 PRO 213 HD3 -0.41 0.01 0.13 -0.04 3.65 3.34 1bgoA1 LYS 214 H -0.08 0.57 0.07 -0.55 8.42 8.43 1bgoA1 LYS 214 HA 0.05 0.18 0.68 -0.75 4.32 4.48 1bgoA1 LYS 214 HB2 -0.04 -0.09 -0.33 -0.04 1.87 1.36 1bgoA1 LYS 214 HB3 -0.01 0.02 -0.15 -0.04 1.79 1.61 1bgoA1 LYS 214 HG2 0.02 0.05 -0.12 -0.04 1.46 1.37 1bgoA1 LYS 214 HG3 -0.07 -0.05 -0.31 -0.04 1.46 0.99 1bgoA1 LYS 214 HD2 -0.09 0.03 -0.21 -0.04 1.69 1.38 1bgoA1 LYS 214 HD3 -0.05 0.04 -0.10 -0.04 1.68 1.53 1bgoA1 LYS 214 HE2 -0.08 0.01 -0.13 -0.04 2.99 2.75 1bgoA1 LYS 214 HE3 -0.19 -0.06 -0.34 -0.04 2.99 2.36 1bgoA1 MET 215 H 0.01 0.18 -0.01 -0.55 8.47 8.10 1bgoA1 MET 215 HA -0.00 0.12 0.60 -0.75 4.52 4.48 1bgoA1 MET 215 HB2 -0.01 -0.01 -0.37 -0.04 2.15 1.72 1bgoA1 MET 215 HB3 -0.00 0.09 -0.05 -0.04 2.03 2.02 1bgoA1 MET 215 HG2 -0.00 -0.05 0.01 -0.04 2.63 2.54 1bgoA1 MET 215 HG3 0.00 0.41 0.13 -0.04 2.56 3.06 1bgoA1 MET 215 HE3 0.01 0.00 0.01 -0.04 2.10 2.08