============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 9 1.000 15.757 -0.477 -11.866 -99.200 -91.000 PHE 10 1.000 19.025 4.671 -16.969 -99.200 -91.000 PHE 11 1.000 18.074 -3.930 -13.949 -99.200 -91.000 PHE 20 1.000 13.266 -2.790 -16.887 -99.200 -91.000 TYR 22 0.840 10.107 0.209 -11.233 -99.200 -91.000 PHE 30 1.000 11.829 -9.623 -9.758 -99.200 -91.000 TRP 36 1.040 18.357 -12.462 -10.686 -99.200 -91.000 TRP6 36 1.020 17.334 -14.568 -11.205 -99.200 -91.000 PHE 40 1.000 14.796 -0.003 -7.706 -99.200 -91.000 TRP 54 1.040 9.119 0.159 4.241 -99.200 -91.000 TRP6 54 1.020 9.212 2.449 3.528 -99.200 -91.000 HIS 56 0.900 12.041 -8.307 6.371 -99.200 -91.000 PHE 67 1.000 13.504 2.643 8.267 -99.200 -91.000 PHE 88 1.000 11.156 1.438 -5.581 -99.200 -91.000 PHE 95 1.000 -2.739 9.863 -3.878 -99.200 -91.000 TRP 97 1.040 1.094 7.774 5.163 -99.200 -91.000 TRP6 97 1.020 -0.657 6.413 6.065 -99.200 -91.000 TYR 114 0.840 -18.646 -10.458 -0.407 -99.200 -91.000 TYR 121 0.840 -10.169 14.075 6.676 -99.200 -91.000 PHE 134 1.000 -2.534 -8.564 -1.741 -99.200 -91.000 HIS 152 0.900 -18.658 4.386 5.775 -99.200 -91.000 HIS 159 0.900 -25.072 -11.947 -6.078 -99.200 -91.000 TYR 162 0.840 -30.318 -5.775 -3.450 -99.200 -91.000 TYR 164 0.840 -25.535 -0.777 1.752 -99.200 -91.000 TYR 171 0.840 -11.304 5.492 14.910 -99.200 -91.000 PHE 172 1.000 -7.061 2.093 6.838 -99.200 -91.000 TYR 174 0.840 3.428 6.453 8.104 -99.200 -91.000 PHE 190 1.000 -13.903 -3.706 10.230 -99.200 -91.000 PHE 204 1.000 -3.489 -2.234 7.351 -99.200 -91.000 PHE 206 1.000 -10.586 -4.250 4.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1oA5 SER 2 HA 0.01 -0.07 0.13 -0.75 4.49 3.81 2b1oA5 SER 2 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 2b1oA5 SER 2 HB2 0.02 -0.02 -0.05 -0.04 3.95 3.86 2b1oA5 VAL 3 H 0.03 0.07 0.01 -0.55 8.24 7.80 2b1oA5 VAL 3 HA 0.07 0.07 0.63 -0.75 4.13 4.15 2b1oA5 VAL 3 HB 0.07 -0.03 0.04 -0.04 2.12 2.16 2b1oA5 VAL 3 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 2b1oA5 VAL 3 HG23 0.08 0.09 -0.06 -0.04 0.95 1.02 2b1oA5 ASP 4 H 0.06 0.11 0.06 -0.55 8.40 8.08 2b1oA5 ASP 4 HA 0.03 0.13 0.53 -0.75 4.63 4.56 2b1oA5 ASP 4 HB3 0.05 -0.12 -0.01 -0.04 2.70 2.58 2b1oA5 ASP 4 HB2 0.05 0.09 0.09 -0.04 2.71 2.90 2b1oA5 ALA 5 H 0.02 0.23 0.18 -0.55 8.40 8.28 2b1oA5 ALA 5 HA 0.03 -0.12 0.53 -0.75 4.34 4.03 2b1oA5 ALA 5 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 2b1oA5 ASN 6 H 0.03 -0.02 -0.53 -0.55 8.53 7.46 2b1oA5 ASN 6 HA 0.02 0.24 0.64 -0.75 4.76 4.91 2b1oA5 ASN 6 HB3 0.02 0.04 0.13 -0.04 2.79 2.94 2b1oA5 ASN 6 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2b1oA5 ASN 6 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 2b1oA5 ASN 6 HB2 0.02 -0.04 0.00 -0.04 2.88 2.82 2b1oA5 LYS 7 H 0.05 0.45 -0.14 -0.55 8.42 8.23 2b1oA5 LYS 7 HA 0.09 0.10 0.61 -0.75 4.32 4.36 2b1oA5 LYS 7 HB3 0.10 0.15 0.18 -0.04 1.79 2.18 2b1oA5 LYS 7 HG3 0.05 -0.12 -0.53 -0.04 1.46 0.83 2b1oA5 LYS 7 HD3 0.05 -0.06 -0.06 -0.04 1.68 1.57 2b1oA5 LYS 7 HE3 0.08 0.11 -0.10 -0.04 2.99 3.04 2b1oA5 LYS 7 HB2 0.07 -0.13 -0.01 -0.04 1.87 1.76 2b1oA5 LYS 7 HG2 0.06 0.02 0.09 -0.04 1.46 1.59 2b1oA5 LYS 7 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2b1oA5 LYS 7 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.92 2b1oA5 VAL 8 H 0.15 0.62 0.24 -0.55 8.24 8.71 2b1oA5 VAL 8 HA 0.12 0.18 0.98 -0.75 4.13 4.66 2b1oA5 VAL 8 HB 0.12 0.02 -0.08 -0.04 2.12 2.14 2b1oA5 VAL 8 HG13 0.14 0.04 -0.10 -0.04 0.97 1.01 2b1oA5 VAL 8 HG23 0.21 -0.01 -0.21 -0.04 0.95 0.91 2b1oA5 LYS 9 H 0.13 0.39 0.33 -0.55 8.42 8.72 2b1oA5 LYS 9 HA 0.19 0.17 1.06 -0.75 4.32 4.99 2b1oA5 LYS 9 HB3 0.38 0.03 -0.02 -0.04 1.79 2.13 2b1oA5 LYS 9 HG3 0.17 0.12 0.15 -0.04 1.46 1.86 2b1oA5 LYS 9 HD3 0.12 -0.01 -0.06 -0.04 1.68 1.69 2b1oA5 LYS 9 HE3 0.08 -0.05 -0.04 -0.04 2.99 2.94 2b1oA5 LYS 9 HB2 0.17 -0.06 0.15 -0.04 1.87 2.08 2b1oA5 LYS 9 HG2 0.33 0.03 -0.01 -0.04 1.46 1.76 2b1oA5 LYS 9 HD2 0.12 -0.11 -0.11 -0.04 1.69 1.55 2b1oA5 LYS 9 HE2 0.11 0.03 -0.05 -0.04 2.99 3.03 2b1oA5 PHE 10 H 0.16 0.71 0.28 -0.55 8.34 8.94 2b1oA5 PHE 10 HA -0.08 0.13 0.94 -0.75 4.62 4.84 2b1oA5 PHE 10 HB3 -0.20 -0.04 -0.22 -0.04 3.06 2.56 2b1oA5 PHE 10 HD2 -0.46 -0.01 -0.13 -0.04 7.28 6.64 2b1oA5 PHE 10 HE2 -0.83 0.06 -0.19 -0.04 7.38 6.39 2b1oA5 PHE 10 HZ -1.94 0.08 -0.26 -0.04 7.32 5.15 2b1oA5 PHE 10 HB2 -0.53 0.03 -0.25 -0.04 3.15 2.35 2b1oA5 PHE 11 H 0.13 0.77 0.44 -0.55 8.34 9.13 2b1oA5 PHE 11 HA -0.26 0.18 1.05 -0.75 4.62 4.83 2b1oA5 PHE 11 HB3 -0.05 0.13 0.10 -0.04 3.06 3.20 2b1oA5 PHE 11 HD2 -0.03 -0.02 -0.38 -0.04 7.28 6.81 2b1oA5 PHE 11 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 2b1oA5 PHE 11 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 2b1oA5 PHE 11 HB2 -0.06 -0.05 0.19 -0.04 3.15 3.20 2b1oA5 PHE 12 H 0.10 0.54 0.21 -0.55 8.34 8.63 2b1oA5 PHE 12 HA -0.05 0.19 0.47 -0.75 4.62 4.47 2b1oA5 PHE 12 HB3 -0.05 0.01 0.23 -0.04 3.06 3.21 2b1oA5 PHE 12 HD2 -0.31 -0.01 -0.10 -0.04 7.28 6.82 2b1oA5 PHE 12 HE2 -0.47 -0.00 -0.10 -0.04 7.38 6.77 2b1oA5 PHE 12 HZ -0.31 -0.01 -0.07 -0.04 7.32 6.88 2b1oA5 PHE 12 HB2 -0.13 -0.11 0.23 -0.04 3.15 3.09 2b1oA5 GLY 13 H 0.09 0.44 -0.33 -0.55 8.43 8.07 2b1oA5 GLY 13 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 2b1oA5 GLY 13 HA3 0.08 0.03 0.09 -0.51 4.01 3.70 2b1oA5 LYS 14 H 0.04 0.12 0.08 -0.55 8.42 8.11 2b1oA5 LYS 14 HA 0.02 0.27 0.45 -0.75 4.32 4.31 2b1oA5 LYS 14 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 2b1oA5 LYS 14 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 2b1oA5 LYS 14 HD3 0.03 0.00 0.04 -0.04 1.68 1.70 2b1oA5 LYS 14 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 2b1oA5 LYS 14 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2b1oA5 LYS 14 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2b1oA5 LYS 14 HD2 0.03 -0.03 0.09 -0.04 1.69 1.74 2b1oA5 LYS 14 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2b1oA5 ASN 15 H -0.01 0.31 0.27 -0.55 8.53 8.55 2b1oA5 ASN 15 HA -0.05 -0.04 0.33 -0.75 4.76 4.24 2b1oA5 ASN 15 HB3 -0.04 0.03 0.15 -0.04 2.79 2.89 2b1oA5 ASN 15 HD21 -0.01 -0.03 -0.18 -0.04 7.03 6.78 2b1oA5 ASN 15 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 2b1oA5 ASN 15 HB2 -0.02 0.09 -0.26 -0.04 2.88 2.66 2b1oA5 CYS 16 H -0.08 0.06 -0.16 -0.55 8.50 7.77 2b1oA5 CYS 16 HA -0.28 0.01 0.26 -0.75 4.58 3.81 2b1oA5 CYS 16 HB3 -0.90 -0.00 0.06 -0.04 2.97 2.09 2b1oA5 CYS 16 HB2 -0.32 0.13 -0.07 -0.04 2.97 2.68 2b1oA5 THR 17 H 0.07 0.26 -0.23 -0.55 8.28 7.82 2b1oA5 THR 17 HA 0.08 0.17 0.59 -0.75 4.39 4.47 2b1oA5 THR 17 HB 0.04 -0.13 0.05 -0.04 4.32 4.23 2b1oA5 THR 17 HG23 0.00 0.02 -0.31 -0.04 1.22 0.90 2b1oA5 GLY 18 H 0.06 0.13 0.02 -0.55 8.43 8.09 2b1oA5 GLY 18 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 2b1oA5 GLY 18 HA3 0.08 0.25 0.37 -0.51 4.01 4.20 2b1oA5 GLU 19 H 0.09 0.33 0.24 -0.55 8.60 8.72 2b1oA5 GLU 19 HA -0.08 0.15 0.71 -0.75 4.29 4.31 2b1oA5 GLU 19 HB3 -0.38 -0.02 0.00 -0.04 1.99 1.55 2b1oA5 GLU 19 HG3 -0.17 0.01 0.15 -0.04 2.34 2.29 2b1oA5 GLU 19 HB2 -0.22 0.01 -0.10 -0.04 2.09 1.74 2b1oA5 GLU 19 HG2 -0.22 0.09 0.08 -0.04 2.34 2.25 2b1oA5 SER 20 H -0.22 0.21 0.18 -0.55 8.46 8.08 2b1oA5 SER 20 HA -1.17 0.17 0.98 -0.75 4.49 3.71 2b1oA5 SER 20 HB3 -0.55 0.02 -0.17 -0.04 3.93 3.19 2b1oA5 SER 20 HB2 -1.00 0.03 0.02 -0.04 3.95 2.97 2b1oA5 PHE 21 H -0.64 0.51 0.41 -0.55 8.34 8.07 2b1oA5 PHE 21 HA -0.14 0.07 0.70 -0.75 4.62 4.49 2b1oA5 PHE 21 HB3 0.10 -0.03 -0.11 -0.04 3.06 2.98 2b1oA5 PHE 21 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 2b1oA5 PHE 21 HE2 -0.05 -0.01 0.01 -0.04 7.38 7.28 2b1oA5 PHE 21 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2b1oA5 PHE 21 HB2 -0.49 0.02 -0.20 -0.04 3.15 2.43 2b1oA5 GLU 22 H 0.22 0.26 0.22 -0.55 8.60 8.75 2b1oA5 GLU 22 HA 0.21 0.13 0.99 -0.75 4.29 4.87 2b1oA5 GLU 22 HB3 0.10 0.04 -0.01 -0.04 1.99 2.07 2b1oA5 GLU 22 HG3 0.01 0.03 -0.48 -0.04 2.34 1.86 2b1oA5 GLU 22 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 2b1oA5 GLU 22 HG2 0.07 0.00 -0.03 -0.04 2.34 2.34 2b1oA5 TYR 23 H 0.31 0.77 0.38 -0.55 8.29 9.19 2b1oA5 TYR 23 HA 0.12 0.09 0.84 -0.75 4.56 4.86 2b1oA5 TYR 23 HB3 0.08 0.08 -0.09 -0.04 2.98 3.01 2b1oA5 TYR 23 HD2 0.11 -0.03 -0.35 -0.04 7.15 6.85 2b1oA5 TYR 23 HE2 -0.07 -0.00 -0.15 -0.04 6.85 6.59 2b1oA5 TYR 23 HB2 0.10 0.06 0.02 -0.04 3.06 3.19 2b1oA5 ASN 24 H 0.06 0.15 0.13 -0.55 8.53 8.33 2b1oA5 ASN 24 HA 0.09 0.04 0.71 -0.75 4.76 4.85 2b1oA5 ASN 24 HB3 0.05 -0.02 0.08 -0.04 2.79 2.86 2b1oA5 ASN 24 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2b1oA5 ASN 24 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 2b1oA5 ASN 24 HB2 0.05 0.18 0.00 -0.04 2.88 3.08 2b1oA5 LYS 25 H 0.08 0.16 0.20 -0.55 8.42 8.31 2b1oA5 LYS 25 HA 0.11 0.00 0.43 -0.75 4.32 4.11 2b1oA5 LYS 25 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 2b1oA5 LYS 25 HG3 0.03 0.02 -0.09 -0.04 1.46 1.37 2b1oA5 LYS 25 HD3 -0.07 -0.12 0.15 -0.04 1.68 1.60 2b1oA5 LYS 25 HE3 0.00 0.00 0.11 -0.04 2.99 3.07 2b1oA5 LYS 25 HB2 0.06 0.13 0.02 -0.04 1.87 2.03 2b1oA5 LYS 25 HG2 0.02 0.01 -0.23 -0.04 1.46 1.22 2b1oA5 LYS 25 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 2b1oA5 LYS 25 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2b1oA5 GLY 26 H 0.10 0.12 -0.13 -0.55 8.43 7.97 2b1oA5 GLY 26 HA2 0.11 0.09 0.41 -0.51 4.01 4.11 2b1oA5 GLY 26 HA3 0.09 0.01 0.37 -0.51 4.01 3.97 2b1oA5 GLU 27 H 0.13 0.36 0.25 -0.55 8.60 8.78 2b1oA5 GLU 27 HA 0.08 0.14 0.75 -0.75 4.29 4.50 2b1oA5 GLU 27 HB3 0.08 -0.04 -0.11 -0.04 1.99 1.87 2b1oA5 GLU 27 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 2b1oA5 GLU 27 HB2 0.08 0.10 -0.45 -0.04 2.09 1.78 2b1oA5 GLU 27 HG2 0.05 0.11 0.09 -0.04 2.34 2.54 2b1oA5 THR 28 H 0.07 0.24 0.14 -0.55 8.28 8.17 2b1oA5 THR 28 HA 0.12 0.24 1.02 -0.75 4.39 5.02 2b1oA5 THR 28 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 2b1oA5 THR 28 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 2b1oA5 VAL 29 H 0.17 0.69 0.36 -0.55 8.24 8.91 2b1oA5 VAL 29 HA 0.06 0.14 0.93 -0.75 4.13 4.51 2b1oA5 VAL 29 HB 0.15 0.02 0.03 -0.04 2.12 2.28 2b1oA5 VAL 29 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 2b1oA5 VAL 29 HG23 0.26 -0.01 -0.05 -0.04 0.95 1.11 2b1oA5 ARG 30 H 0.07 0.24 0.22 -0.55 8.46 8.43 2b1oA5 ARG 30 HA 0.13 0.26 1.03 -0.75 4.34 5.00 2b1oA5 ARG 30 HB3 0.03 0.00 0.01 -0.04 1.80 1.79 2b1oA5 ARG 30 HG3 -0.03 -0.00 -0.29 -0.04 1.67 1.31 2b1oA5 ARG 30 HD3 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2b1oA5 ARG 30 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 2b1oA5 ARG 30 HG2 0.01 0.09 -0.29 -0.04 1.67 1.45 2b1oA5 ARG 30 HD2 -0.10 -0.01 -0.09 -0.04 3.22 2.98 2b1oA5 PHE 31 H 0.21 0.76 0.34 -0.55 8.34 9.10 2b1oA5 PHE 31 HA 0.09 0.09 0.81 -0.75 4.62 4.85 2b1oA5 PHE 31 HB3 0.12 -0.05 0.01 -0.04 3.06 3.10 2b1oA5 PHE 31 HD2 0.14 -0.07 -0.16 -0.04 7.28 7.14 2b1oA5 PHE 31 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.37 2b1oA5 PHE 31 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.21 2b1oA5 PHE 31 HB2 0.10 -0.00 -0.17 -0.04 3.15 3.04 2b1oA5 ASN 32 H 0.17 0.30 0.17 -0.55 8.53 8.62 2b1oA5 ASN 32 HA 0.19 0.06 0.78 -0.75 4.76 5.03 2b1oA5 ASN 32 HB3 0.09 -0.07 0.07 -0.04 2.79 2.84 2b1oA5 ASN 32 HD21 0.09 -0.07 0.08 -0.04 7.03 7.09 2b1oA5 ASN 32 HD22 0.09 0.01 -0.01 -0.04 7.74 7.78 2b1oA5 ASN 32 HB2 0.08 0.04 0.04 -0.04 2.88 3.00 2b1oA5 ASN 33 H 0.12 0.05 0.09 -0.55 8.53 8.24 2b1oA5 ASN 33 HA 0.07 0.15 0.46 -0.75 4.76 4.69 2b1oA5 ASN 33 HB3 0.15 -0.26 0.09 -0.04 2.79 2.72 2b1oA5 ASN 33 HD21 -0.57 -0.08 0.05 -0.04 7.03 6.39 2b1oA5 ASN 33 HD22 -0.82 0.06 -0.02 -0.04 7.74 6.92 2b1oA5 ASN 33 HB2 0.44 0.20 -0.19 -0.04 2.88 3.28 2b1oA5 GLY 34 H 0.01 0.16 0.11 -0.55 8.43 8.17 2b1oA5 GLY 34 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2b1oA5 GLY 34 HA3 -0.06 0.11 0.24 -0.51 4.01 3.80 2b1oA5 ASP 35 H 0.01 -0.08 -0.11 -0.55 8.40 7.67 2b1oA5 ASP 35 HA 0.01 -0.09 0.35 -0.75 4.63 4.14 2b1oA5 ASP 35 HB3 -0.02 0.08 0.18 -0.04 2.70 2.90 2b1oA5 ASP 35 HB2 -0.02 0.03 -0.15 -0.04 2.71 2.53 2b1oA5 LYS 36 H 0.02 -0.23 0.01 -0.55 8.42 7.67 2b1oA5 LYS 36 HA 0.00 0.16 0.43 -0.75 4.32 4.15 2b1oA5 LYS 36 HB3 -0.24 0.06 -0.16 -0.04 1.79 1.40 2b1oA5 LYS 36 HG3 -0.14 0.01 -0.00 -0.04 1.46 1.28 2b1oA5 LYS 36 HD3 -0.65 -0.01 -0.16 -0.04 1.68 0.82 2b1oA5 LYS 36 HE3 -0.74 -0.02 -0.05 -0.04 2.99 2.15 2b1oA5 LYS 36 HB2 -0.10 0.23 0.07 -0.04 1.87 2.03 2b1oA5 LYS 36 HG2 -0.05 0.00 -0.07 -0.04 1.46 1.29 2b1oA5 LYS 36 HD2 -1.02 -0.06 -0.10 -0.04 1.69 0.47 2b1oA5 LYS 36 HE2 -0.29 0.03 -0.04 -0.04 2.99 2.65 2b1oA5 TRP 37 H 0.08 0.15 0.09 -0.55 7.97 7.75 2b1oA5 TRP 37 HA -0.00 0.25 0.61 -0.75 4.62 4.73 2b1oA5 TRP 37 HB3 -0.07 0.04 -0.02 -0.04 3.23 3.15 2b1oA5 TRP 37 HD1 0.05 0.11 -0.14 -0.04 7.22 7.19 2b1oA5 TRP 37 HE1 0.04 0.02 -0.05 -0.04 10.20 10.17 2b1oA5 TRP 37 HE3 0.21 -0.01 -0.02 -0.04 7.59 7.73 2b1oA5 TRP 37 HZ2 0.05 0.00 -0.02 -0.04 7.44 7.43 2b1oA5 TRP 37 HZ3 0.10 0.00 0.01 -0.04 7.13 7.20 2b1oA5 TRP 37 HH2 0.06 -0.00 -0.01 -0.04 7.19 7.20 2b1oA5 TRP 37 HB2 0.12 -0.05 -0.01 -0.04 3.23 3.24 2b1oA5 ASN 38 H 0.19 -0.15 -0.06 -0.55 8.53 7.96 2b1oA5 ASN 38 HA 0.10 0.14 0.49 -0.75 4.76 4.74 2b1oA5 ASN 38 HB3 0.28 -0.07 -0.28 -0.04 2.79 2.67 2b1oA5 ASN 38 HD21 0.21 0.07 -0.01 -0.04 7.03 7.25 2b1oA5 ASN 38 HD22 0.07 -0.09 -0.02 -0.04 7.74 7.65 2b1oA5 ASN 38 HB2 0.15 0.27 0.22 -0.04 2.88 3.48 2b1oA5 ASP 39 H 0.08 -0.10 -0.15 -0.55 8.40 7.69 2b1oA5 ASP 39 HA 0.06 0.09 0.50 -0.75 4.63 4.53 2b1oA5 ASP 39 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 2b1oA5 ASP 39 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 2b1oA5 LYS 40 H 0.05 0.49 -0.73 -0.55 8.42 7.67 2b1oA5 LYS 40 HA 0.03 0.20 0.59 -0.75 4.32 4.39 2b1oA5 LYS 40 HB3 -0.41 -0.08 0.00 -0.04 1.79 1.26 2b1oA5 LYS 40 HG3 0.22 -0.04 0.00 -0.04 1.46 1.60 2b1oA5 LYS 40 HD3 0.20 0.13 -0.04 -0.04 1.68 1.92 2b1oA5 LYS 40 HE3 0.44 -0.05 -0.00 -0.04 2.99 3.34 2b1oA5 LYS 40 HB2 -0.12 0.13 -0.08 -0.04 1.87 1.76 2b1oA5 LYS 40 HG2 0.17 -0.07 -0.20 -0.04 1.46 1.32 2b1oA5 LYS 40 HD2 0.25 -0.06 0.02 -0.04 1.69 1.86 2b1oA5 LYS 40 HE2 0.36 -0.04 -0.01 -0.04 2.99 3.26 2b1oA5 PHE 41 H 0.18 0.07 -0.44 -0.55 8.34 7.60 2b1oA5 PHE 41 HA -0.09 0.04 0.42 -0.75 4.62 4.24 2b1oA5 PHE 41 HB3 -0.08 -0.02 -0.26 -0.04 3.06 2.67 2b1oA5 PHE 41 HD2 -0.31 -0.03 -0.20 -0.04 7.28 6.71 2b1oA5 PHE 41 HE2 -0.79 0.01 -0.17 -0.04 7.38 6.38 2b1oA5 PHE 41 HZ -2.07 -0.00 -0.18 -0.04 7.32 5.03 2b1oA5 PHE 41 HB2 -0.11 0.03 -0.11 -0.04 3.15 2.93 2b1oA5 MET 42 H 0.07 0.15 -0.01 -0.55 8.47 8.13 2b1oA5 MET 42 HA 0.07 0.02 0.43 -0.75 4.52 4.29 2b1oA5 MET 42 HB3 0.05 -0.06 -0.29 -0.04 2.03 1.69 2b1oA5 MET 42 HG3 0.06 0.13 -0.36 -0.04 2.56 2.34 2b1oA5 MET 42 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 2b1oA5 MET 42 HB2 0.05 0.08 0.01 -0.04 2.15 2.25 2b1oA5 MET 42 HG2 0.05 0.05 -0.01 -0.04 2.63 2.68 2b1oA5 SER 43 H 0.08 0.47 0.26 -0.55 8.46 8.73 2b1oA5 SER 43 HA 0.06 0.33 1.07 -0.75 4.49 5.20 2b1oA5 SER 43 HB3 0.04 0.07 0.29 -0.04 3.93 4.29 2b1oA5 SER 43 HB2 0.02 0.01 0.22 -0.04 3.95 4.17 2b1oA5 CYS 44 H 0.09 0.63 0.34 -0.55 8.50 9.01 2b1oA5 CYS 44 HA 0.16 0.13 0.62 -0.75 4.58 4.74 2b1oA5 CYS 44 HB3 0.12 -0.05 -0.02 -0.04 2.97 2.99 2b1oA5 CYS 44 HB2 0.14 0.19 0.15 -0.04 2.97 3.40 2b1oA5 LEU 45 H 0.13 0.68 0.29 -0.55 8.37 8.92 2b1oA5 LEU 45 HA 0.06 0.10 1.01 -0.75 4.35 4.77 2b1oA5 LEU 45 HB3 0.04 0.07 -0.00 -0.04 1.64 1.71 2b1oA5 LEU 45 HG 0.00 -0.01 -0.39 -0.04 1.64 1.20 2b1oA5 LEU 45 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 2b1oA5 LEU 45 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2b1oA5 LEU 45 HB2 0.08 -0.10 0.13 -0.04 1.64 1.71 2b1oA5 VAL 46 H 0.06 0.66 0.34 -0.55 8.24 8.75 2b1oA5 VAL 46 HA 0.09 0.04 0.83 -0.75 4.13 4.34 2b1oA5 VAL 46 HB 0.07 0.08 0.10 -0.04 2.12 2.33 2b1oA5 VAL 46 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 2b1oA5 VAL 46 HG23 0.12 -0.03 -0.20 -0.04 0.95 0.80 2b1oA5 GLY 47 H 0.07 0.26 0.18 -0.55 8.43 8.39 2b1oA5 GLY 47 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 2b1oA5 GLY 47 HA3 0.05 0.22 0.33 -0.51 4.01 4.10 2b1oA5 SER 48 H 0.03 0.11 0.22 -0.55 8.46 8.26 2b1oA5 SER 48 HA 0.02 0.08 0.44 -0.75 4.49 4.28 2b1oA5 SER 48 HB3 0.01 0.06 0.18 -0.04 3.93 4.13 2b1oA5 SER 48 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 2b1oA5 ASN 49 H 0.02 0.26 -0.16 -0.55 8.53 8.09 2b1oA5 ASN 49 HA -0.01 0.18 0.84 -0.75 4.76 5.03 2b1oA5 ASN 49 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.88 2b1oA5 ASN 49 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.93 2b1oA5 ASN 49 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 2b1oA5 ASN 49 HB2 -0.00 -0.12 -0.05 -0.04 2.88 2.66 2b1oA5 VAL 50 H 0.02 0.40 -0.11 -0.55 8.24 8.01 2b1oA5 VAL 50 HA 0.01 0.04 0.53 -0.75 4.13 3.96 2b1oA5 VAL 50 HB 0.08 0.04 -0.04 -0.04 2.12 2.15 2b1oA5 VAL 50 HG13 0.03 0.03 -0.30 -0.04 0.97 0.69 2b1oA5 VAL 50 HG23 0.07 0.00 -0.21 -0.04 0.95 0.77 2b1oA5 ARG 51 H 0.07 0.75 0.25 -0.55 8.46 8.97 2b1oA5 ARG 51 HA 0.08 0.19 0.73 -0.75 4.34 4.59 2b1oA5 ARG 51 HB3 0.08 -0.02 -0.12 -0.04 1.80 1.70 2b1oA5 ARG 51 HG3 0.08 0.08 0.03 -0.04 1.67 1.82 2b1oA5 ARG 51 HD3 0.09 0.10 -0.11 -0.04 3.22 3.26 2b1oA5 ARG 51 HB2 0.06 -0.00 -0.31 -0.04 1.90 1.60 2b1oA5 ARG 51 HG2 0.10 0.01 -0.18 -0.04 1.67 1.56 2b1oA5 ARG 51 HD2 0.07 -0.12 -0.05 -0.04 3.22 3.08 2b1oA5 CYS 52 H 0.10 0.57 0.20 -0.55 8.50 8.82 2b1oA5 CYS 52 HA 0.17 0.18 1.00 -0.75 4.58 5.18 2b1oA5 CYS 52 HB3 0.22 -0.02 -0.09 -0.04 2.97 3.04 2b1oA5 CYS 52 HB2 0.16 0.03 0.07 -0.04 2.97 3.19 2b1oA5 ASN 53 H -0.22 0.65 0.36 -0.55 8.53 8.77 2b1oA5 ASN 53 HA 0.21 0.12 1.03 -0.75 4.76 5.38 2b1oA5 ASN 53 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2b1oA5 ASN 53 HD21 -0.35 -0.01 -0.02 -0.04 7.03 6.60 2b1oA5 ASN 53 HD22 0.04 0.07 -0.02 -0.04 7.74 7.79 2b1oA5 ASN 53 HB2 -0.03 0.12 0.18 -0.04 2.88 3.10 2b1oA5 ILE 54 H -0.02 0.67 0.36 -0.55 8.25 8.71 2b1oA5 ILE 54 HA -0.37 0.15 0.91 -0.75 4.18 4.12 2b1oA5 ILE 54 HB -0.26 -0.02 0.15 -0.04 1.89 1.72 2b1oA5 ILE 54 HG13 -0.46 -0.07 -0.29 -0.04 1.21 0.35 2b1oA5 ILE 54 HG23 -0.19 0.00 -0.18 -0.04 0.93 0.52 2b1oA5 ILE 54 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 2b1oA5 ILE 54 HG12 -0.59 0.04 -0.16 -0.04 1.49 0.73 2b1oA5 TRP 55 H 0.14 0.60 0.33 -0.55 7.97 8.48 2b1oA5 TRP 55 HA 0.01 0.12 1.04 -0.75 4.62 5.03 2b1oA5 TRP 55 HB3 -0.02 -0.03 0.03 -0.04 3.23 3.17 2b1oA5 TRP 55 HD1 -0.05 -0.10 0.09 -0.04 7.22 7.11 2b1oA5 TRP 55 HE1 -0.17 0.43 0.09 -0.04 10.20 10.51 2b1oA5 TRP 55 HE3 -0.13 -0.14 -0.62 -0.04 7.59 6.66 2b1oA5 TRP 55 HZ2 -0.00 -0.01 -0.20 -0.04 7.44 7.19 2b1oA5 TRP 55 HZ3 -0.04 -0.07 0.02 -0.04 7.13 7.00 2b1oA5 TRP 55 HH2 0.09 -0.02 -0.11 -0.04 7.19 7.10 2b1oA5 TRP 55 HB2 -0.07 0.06 0.06 -0.04 3.23 3.24 2b1oA5 GLU 56 H -0.02 0.63 0.37 -0.55 8.60 9.02 2b1oA5 GLU 56 HA 0.01 -0.04 0.20 -0.75 4.29 3.70 2b1oA5 GLU 56 HB3 0.02 -0.08 0.34 -0.04 1.99 2.23 2b1oA5 GLU 56 HG3 -0.34 0.00 -0.25 -0.04 2.34 1.71 2b1oA5 GLU 56 HB2 -0.07 0.19 0.24 -0.04 2.09 2.41 2b1oA5 GLU 56 HG2 -0.29 -0.05 0.07 -0.04 2.34 2.03 2b1oA5 HIS 57 H 0.34 0.18 0.08 -0.55 8.41 8.47 2b1oA5 HIS 57 HA 0.05 0.18 0.66 -0.75 4.63 4.77 2b1oA5 HIS 57 HB2 0.03 -0.02 0.05 -0.04 3.26 3.27 2b1oA5 HIS 57 HB3 0.03 0.09 -0.28 -0.04 3.20 3.00 2b1oA5 HIS 57 HD2 0.03 -0.09 0.04 -0.04 6.97 6.91 2b1oA5 HIS 57 HE1 0.00 0.17 -0.05 -0.04 7.75 7.83 2b1oA5 ASN 58 H 0.02 0.22 0.06 -0.55 8.53 8.29 2b1oA5 ASN 58 HA -0.07 0.04 0.77 -0.75 4.76 4.74 2b1oA5 ASN 58 HB3 -0.06 0.04 0.19 -0.04 2.79 2.92 2b1oA5 ASN 58 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.05 2b1oA5 ASN 58 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2b1oA5 ASN 58 HB2 -0.09 0.02 0.21 -0.04 2.88 2.98 2b1oA5 GLU 59 H -0.12 0.56 -0.04 -0.55 8.60 8.46 2b1oA5 GLU 59 HA -0.57 0.14 0.38 -0.75 4.29 3.48 2b1oA5 GLU 59 HB3 0.07 -0.04 0.10 -0.04 1.99 2.09 2b1oA5 GLU 59 HG3 0.10 0.10 0.19 -0.04 2.34 2.68 2b1oA5 GLU 59 HB2 -0.03 0.02 0.07 -0.04 2.09 2.10 2b1oA5 GLU 59 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 2b1oA5 ILE 60 H -0.10 0.05 -0.15 -0.55 8.25 7.50 2b1oA5 ILE 60 HA -0.08 -0.01 0.21 -0.75 4.18 3.55 2b1oA5 ILE 60 HB -0.06 0.04 0.07 -0.04 1.89 1.90 2b1oA5 ILE 60 HG13 -0.07 0.02 -0.09 -0.04 1.21 1.03 2b1oA5 ILE 60 HG23 -0.08 -0.00 -0.33 -0.04 0.93 0.48 2b1oA5 ILE 60 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 2b1oA5 ILE 60 HG12 -0.11 0.18 -0.42 -0.04 1.49 1.09 2b1oA5 ASP 61 H -0.08 -0.03 -0.61 -0.55 8.40 7.13 2b1oA5 ASP 61 HA -0.07 -0.00 0.18 -0.75 4.63 3.99 2b1oA5 ASP 61 HB3 -0.05 -0.01 0.12 -0.04 2.70 2.71 2b1oA5 ASP 61 HB2 -0.05 0.18 0.15 -0.04 2.71 2.94 2b1oA5 THR 62 H -0.07 0.47 -0.17 -0.55 8.28 7.96 2b1oA5 THR 62 HA -0.03 0.10 0.42 -0.75 4.39 4.13 2b1oA5 THR 62 HB -0.07 0.17 0.09 -0.04 4.32 4.47 2b1oA5 THR 62 HG23 -0.02 -0.11 -0.15 -0.04 1.22 0.90 2b1oA5 PRO 63 HA -0.00 0.12 0.47 -0.51 4.44 4.51 2b1oA5 PRO 63 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2b1oA5 PRO 63 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2b1oA5 PRO 63 HD3 -0.01 0.20 0.20 -0.04 3.65 3.99 2b1oA5 PRO 63 HB2 -0.00 0.01 0.20 -0.04 2.28 2.45 2b1oA5 PRO 63 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 2b1oA5 PRO 63 HD2 -0.01 0.07 0.15 -0.04 3.68 3.86 2b1oA5 THR 64 H 0.03 0.37 -0.93 -0.55 8.28 7.20 2b1oA5 THR 64 HA 0.03 0.13 0.39 -0.75 4.39 4.18 2b1oA5 THR 64 HB 0.03 0.12 -0.13 -0.04 4.32 4.30 2b1oA5 THR 64 HG23 0.09 -0.03 -0.13 -0.04 1.22 1.11 2b1oA5 PRO 65 HA 0.27 -0.07 0.52 -0.51 4.44 4.66 2b1oA5 PRO 65 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 2b1oA5 PRO 65 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2b1oA5 PRO 65 HD3 0.02 0.22 0.14 -0.04 3.65 3.98 2b1oA5 PRO 65 HB2 0.04 0.05 -0.10 -0.04 2.28 2.23 2b1oA5 PRO 65 HG2 0.02 0.06 0.04 -0.04 2.03 2.12 2b1oA5 PRO 65 HD2 0.02 0.12 0.03 -0.04 3.68 3.81 2b1oA5 GLY 66 H 0.06 -0.00 0.13 -0.55 8.43 8.08 2b1oA5 GLY 66 HA2 -0.08 0.16 0.58 -0.51 4.01 4.15 2b1oA5 GLY 66 HA3 -0.17 -0.08 0.41 -0.51 4.01 3.66 2b1oA5 LYS 67 H -0.06 0.10 0.27 -0.55 8.42 8.18 2b1oA5 LYS 67 HA -0.02 0.18 0.67 -0.75 4.32 4.39 2b1oA5 LYS 67 HB3 -0.17 0.04 -0.02 -0.04 1.79 1.60 2b1oA5 LYS 67 HG3 -0.14 0.02 0.14 -0.04 1.46 1.44 2b1oA5 LYS 67 HD3 -0.07 -0.18 -0.31 -0.04 1.68 1.08 2b1oA5 LYS 67 HE3 -0.07 0.05 0.07 -0.04 2.99 3.00 2b1oA5 LYS 67 HB2 -0.10 -0.08 0.04 -0.04 1.87 1.69 2b1oA5 LYS 67 HG2 -0.12 0.14 0.11 -0.04 1.46 1.55 2b1oA5 LYS 67 HD2 -0.06 0.19 0.02 -0.04 1.69 1.80 2b1oA5 LYS 67 HE2 -0.06 -0.08 0.02 -0.04 2.99 2.82 2b1oA5 PHE 68 H -0.34 0.31 0.21 -0.55 8.34 7.97 2b1oA5 PHE 68 HA -0.77 0.22 0.81 -0.75 4.62 4.12 2b1oA5 PHE 68 HB3 -0.70 -0.05 -0.03 -0.04 3.06 2.23 2b1oA5 PHE 68 HD2 -0.37 -0.04 -0.13 -0.04 7.28 6.69 2b1oA5 PHE 68 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 2b1oA5 PHE 68 HZ -0.08 0.02 0.05 -0.04 7.32 7.27 2b1oA5 PHE 68 HB2 -1.73 0.09 0.13 -0.04 3.15 1.60 2b1oA5 GLN 69 H -0.77 0.79 0.38 -0.55 8.47 8.33 2b1oA5 GLN 69 HA -0.48 0.08 0.56 -0.75 4.36 3.77 2b1oA5 GLN 69 HB3 -0.25 -0.04 -0.06 -0.04 2.02 1.64 2b1oA5 GLN 69 HG3 -0.23 0.04 0.08 -0.04 2.39 2.24 2b1oA5 GLN 69 HE21 -0.21 0.07 -0.05 -0.04 6.97 6.74 2b1oA5 GLN 69 HE22 -0.12 -0.06 -0.07 -0.04 7.69 7.40 2b1oA5 GLN 69 HB2 -0.34 0.06 -0.22 -0.04 2.15 1.61 2b1oA5 GLN 69 HG2 -0.14 -0.00 -0.20 -0.04 2.40 2.01 2b1oA5 GLU 70 H -0.13 0.20 0.09 -0.55 8.60 8.22 2b1oA5 GLU 70 HA 0.12 0.20 0.99 -0.75 4.29 4.84 2b1oA5 GLU 70 HB3 0.29 0.01 -0.06 -0.04 1.99 2.20 2b1oA5 GLU 70 HG3 0.08 -0.01 0.08 -0.04 2.34 2.45 2b1oA5 GLU 70 HB2 0.19 0.08 0.02 -0.04 2.09 2.34 2b1oA5 GLU 70 HG2 0.02 -0.06 0.17 -0.04 2.34 2.42 2b1oA5 LEU 71 H 0.02 0.59 0.20 -0.55 8.37 8.64 2b1oA5 LEU 71 HA 0.02 0.01 0.63 -0.75 4.35 4.26 2b1oA5 LEU 71 HB3 0.08 0.03 0.03 -0.04 1.64 1.74 2b1oA5 LEU 71 HG 0.04 0.01 -0.06 -0.04 1.64 1.59 2b1oA5 LEU 71 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.68 2b1oA5 LEU 71 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 2b1oA5 LEU 71 HB2 0.05 0.06 0.15 -0.04 1.64 1.87 2b1oA5 ALA 72 H 0.03 0.20 0.19 -0.55 8.40 8.28 2b1oA5 ALA 72 HA 0.06 -0.00 0.32 -0.75 4.34 3.96 2b1oA5 ALA 72 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2b1oA5 GLN 73 H 0.05 0.03 0.12 -0.55 8.47 8.13 2b1oA5 GLN 73 HA 0.05 0.25 0.46 -0.75 4.36 4.37 2b1oA5 GLN 73 HB3 0.03 0.09 -0.02 -0.04 2.02 2.07 2b1oA5 GLN 73 HG3 0.05 -0.09 -0.06 -0.04 2.39 2.25 2b1oA5 GLN 73 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 2b1oA5 GLN 73 HE22 0.01 0.02 -0.12 -0.04 7.69 7.56 2b1oA5 GLN 73 HB2 0.03 -0.08 0.06 -0.04 2.15 2.12 2b1oA5 GLN 73 HG2 0.03 0.06 -0.32 -0.04 2.40 2.12 2b1oA5 GLY 74 H 0.04 0.52 0.07 -0.55 8.43 8.51 2b1oA5 GLY 74 HA2 0.03 -0.06 0.17 -0.51 4.01 3.63 2b1oA5 GLY 74 HA3 0.02 -0.03 0.40 -0.51 4.01 3.89 2b1oA5 SER 75 H 0.04 0.47 0.17 -0.55 8.46 8.60 2b1oA5 SER 75 HA 0.02 0.07 0.68 -0.75 4.49 4.51 2b1oA5 SER 75 HB3 0.03 0.05 -0.13 -0.04 3.93 3.83 2b1oA5 SER 75 HB2 0.03 0.18 -0.42 -0.04 3.95 3.69 2b1oA5 THR 76 H 0.02 0.26 0.20 -0.55 8.28 8.22 2b1oA5 THR 76 HA 0.04 0.11 0.96 -0.75 4.39 4.75 2b1oA5 THR 76 HB 0.01 -0.00 0.03 -0.04 4.32 4.32 2b1oA5 THR 76 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 2b1oA5 ASN 77 H 0.04 0.67 0.28 -0.55 8.53 8.97 2b1oA5 ASN 77 HA 0.02 0.09 0.89 -0.75 4.76 5.01 2b1oA5 ASN 77 HB3 0.05 -0.07 0.03 -0.04 2.79 2.75 2b1oA5 ASN 77 HD21 0.05 -0.02 -0.33 -0.04 7.03 6.69 2b1oA5 ASN 77 HD22 0.02 0.05 -0.16 -0.04 7.74 7.62 2b1oA5 ASN 77 HB2 0.07 0.07 0.11 -0.04 2.88 3.09 2b1oA5 ASN 78 H 0.01 0.24 0.13 -0.55 8.53 8.36 2b1oA5 ASN 78 HA 0.00 0.05 0.63 -0.75 4.76 4.69 2b1oA5 ASN 78 HB3 -0.01 -0.07 0.14 -0.04 2.79 2.81 2b1oA5 ASN 78 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2b1oA5 ASN 78 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 2b1oA5 ASN 78 HB2 -0.00 0.06 0.08 -0.04 2.88 2.97 2b1oA5 ASP 79 H 0.01 0.06 -0.04 -0.55 8.40 7.89 2b1oA5 ASP 79 HA 0.02 0.21 0.62 -0.75 4.63 4.73 2b1oA5 ASP 79 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 2b1oA5 ASP 79 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 2b1oA5 LEU 80 H 0.04 0.50 -0.08 -0.55 8.37 8.29 2b1oA5 LEU 80 HA -0.00 0.12 0.56 -0.75 4.35 4.27 2b1oA5 LEU 80 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 2b1oA5 LEU 80 HG 0.09 0.16 -0.16 -0.04 1.64 1.69 2b1oA5 LEU 80 HD13 0.12 -0.01 -0.48 -0.04 0.93 0.51 2b1oA5 LEU 80 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.83 2b1oA5 LEU 80 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 2b1oA5 THR 81 H 0.01 0.11 -0.73 -0.55 8.28 7.13 2b1oA5 THR 81 HA 0.01 0.13 0.12 -0.75 4.39 3.90 2b1oA5 THR 81 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2b1oA5 THR 81 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 2b1oA5 SER 82 H -0.02 0.09 -0.68 -0.55 8.46 7.30 2b1oA5 SER 82 HA -0.05 0.04 0.46 -0.75 4.49 4.19 2b1oA5 SER 82 HB3 -0.08 0.02 0.03 -0.04 3.93 3.86 2b1oA5 SER 82 HB2 -0.06 0.03 -0.03 -0.04 3.95 3.84 2b1oA5 ILE 83 H -0.05 0.57 -0.31 -0.55 8.25 7.91 2b1oA5 ILE 83 HA -0.10 0.13 0.70 -0.75 4.18 4.16 2b1oA5 ILE 83 HB -0.15 -0.01 -0.18 -0.04 1.89 1.51 2b1oA5 ILE 83 HG13 -0.13 0.00 -0.13 -0.04 1.21 0.90 2b1oA5 ILE 83 HG23 -0.08 0.05 -0.11 -0.04 0.93 0.74 2b1oA5 ILE 83 HD13 -0.27 0.01 -0.32 -0.04 0.88 0.26 2b1oA5 ILE 83 HG12 -0.13 -0.01 -0.23 -0.04 1.49 1.08 2b1oA5 ASN 84 H -0.04 0.44 -0.40 -0.55 8.53 7.99 2b1oA5 ASN 84 HA -0.00 0.06 0.42 -0.75 4.76 4.48 2b1oA5 ASN 84 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.70 2b1oA5 ASN 84 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2b1oA5 ASN 84 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 2b1oA5 ASN 84 HB2 -0.03 0.03 0.06 -0.04 2.88 2.91 2b1oA5 GLY 85 H -0.06 0.08 -0.56 -0.55 8.43 7.35 2b1oA5 GLY 85 HA2 -0.05 0.10 0.67 -0.51 4.01 4.23 2b1oA5 GLY 85 HA3 -0.07 -0.07 0.26 -0.51 4.01 3.62 2b1oA5 LEU 86 H -0.01 0.34 -0.15 -0.55 8.37 7.99 2b1oA5 LEU 86 HA -0.02 0.07 0.44 -0.75 4.35 4.09 2b1oA5 LEU 86 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 2b1oA5 LEU 86 HG 0.01 0.11 -0.47 -0.04 1.64 1.25 2b1oA5 LEU 86 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 2b1oA5 LEU 86 HD23 -0.33 -0.05 -0.13 -0.04 0.89 0.34 2b1oA5 LEU 86 HB2 -0.09 0.04 -0.12 -0.04 1.64 1.44 2b1oA5 SER 87 H 0.06 0.21 0.25 -0.55 8.46 8.43 2b1oA5 SER 87 HA 0.13 0.05 0.51 -0.75 4.49 4.43 2b1oA5 SER 87 HB3 0.12 0.09 0.29 -0.04 3.93 4.39 2b1oA5 SER 87 HB2 0.11 0.09 0.24 -0.04 3.95 4.35 2b1oA5 LYS 88 H 0.10 0.38 0.32 -0.55 8.42 8.67 2b1oA5 LYS 88 HA 0.12 0.18 1.06 -0.75 4.32 4.92 2b1oA5 LYS 88 HB3 0.12 0.05 0.08 -0.04 1.79 1.99 2b1oA5 LYS 88 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 2b1oA5 LYS 88 HD3 -0.03 -0.10 -0.13 -0.04 1.68 1.39 2b1oA5 LYS 88 HE3 -0.06 0.02 -0.20 -0.04 2.99 2.70 2b1oA5 LYS 88 HB2 0.07 -0.09 -0.03 -0.04 1.87 1.78 2b1oA5 LYS 88 HG2 0.04 0.08 -0.23 -0.04 1.46 1.31 2b1oA5 LYS 88 HD2 -0.09 0.03 -0.13 -0.04 1.69 1.46 2b1oA5 LYS 88 HE2 0.14 -0.04 -0.09 -0.04 2.99 2.96 2b1oA5 PHE 89 H 0.20 0.74 0.39 -0.55 8.34 9.12 2b1oA5 PHE 89 HA 0.01 0.26 1.07 -0.75 4.62 5.21 2b1oA5 PHE 89 HB3 0.10 -0.06 0.03 -0.04 3.06 3.09 2b1oA5 PHE 89 HD2 -0.44 -0.03 -0.30 -0.04 7.28 6.48 2b1oA5 PHE 89 HE2 -0.52 -0.02 -0.16 -0.04 7.38 6.63 2b1oA5 PHE 89 HZ -0.08 -0.04 -0.17 -0.04 7.32 7.00 2b1oA5 PHE 89 HB2 -0.13 -0.03 -0.14 -0.04 3.15 2.81 2b1oA5 GLN 90 H -0.25 0.64 0.36 -0.55 8.47 8.67 2b1oA5 GLN 90 HA 0.17 0.21 1.04 -0.75 4.36 5.02 2b1oA5 GLN 90 HB3 0.01 0.02 -0.04 -0.04 2.02 1.96 2b1oA5 GLN 90 HG3 -0.01 -0.05 -0.47 -0.04 2.39 1.83 2b1oA5 GLN 90 HE21 -0.10 -0.03 -0.15 -0.04 6.97 6.65 2b1oA5 GLN 90 HE22 -0.18 0.06 -0.09 -0.04 7.69 7.43 2b1oA5 GLN 90 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.12 2b1oA5 GLN 90 HG2 0.00 0.02 -0.05 -0.04 2.40 2.33 2b1oA5 VAL 91 H 0.22 0.79 0.36 -0.55 8.24 9.06 2b1oA5 VAL 91 HA 0.25 0.21 1.06 -0.75 4.13 4.89 2b1oA5 VAL 91 HB 0.22 -0.09 0.23 -0.04 2.12 2.43 2b1oA5 VAL 91 HG13 0.20 0.01 -0.11 -0.04 0.97 1.02 2b1oA5 VAL 91 HG23 0.46 0.00 -0.12 -0.04 0.95 1.26 2b1oA5 LEU 92 H 0.12 0.72 0.32 -0.55 8.37 8.99 2b1oA5 LEU 92 HA 0.11 0.12 0.79 -0.75 4.35 4.62 2b1oA5 LEU 92 HB3 0.10 0.15 -0.08 -0.04 1.64 1.77 2b1oA5 LEU 92 HG 0.08 -0.05 -0.36 -0.04 1.64 1.27 2b1oA5 LEU 92 HD13 0.12 0.01 -0.20 -0.04 0.93 0.82 2b1oA5 LEU 92 HD23 0.12 0.01 -0.25 -0.04 0.89 0.73 2b1oA5 LEU 92 HB2 0.09 0.00 -0.05 -0.04 1.64 1.64 2b1oA5 PRO 93 HA -0.07 0.17 0.72 -0.51 4.44 4.74 2b1oA5 PRO 93 HB3 -0.20 0.06 0.10 -0.04 2.02 1.94 2b1oA5 PRO 93 HG3 -0.70 0.11 0.07 -0.04 2.03 1.47 2b1oA5 PRO 93 HD3 0.06 0.15 0.22 -0.04 3.65 4.03 2b1oA5 PRO 93 HB2 -0.41 0.02 0.05 -0.04 2.28 1.90 2b1oA5 PRO 93 HG2 -1.30 -0.19 0.06 -0.04 2.03 0.56 2b1oA5 PRO 93 HD2 0.06 0.14 0.19 -0.04 3.68 4.03 2b1oA5 GLY 94 H -0.11 0.49 0.07 -0.55 8.43 8.34 2b1oA5 GLY 94 HA2 -0.04 0.12 0.17 -0.51 4.01 3.75 2b1oA5 GLY 94 HA3 -0.05 -0.01 0.23 -0.51 4.01 3.67 2b1oA5 ALA 95 H -0.24 0.29 -0.77 -0.55 8.40 7.13 2b1oA5 ALA 95 HA -0.07 0.14 0.69 -0.75 4.34 4.34 2b1oA5 ALA 95 HB3 -0.30 -0.01 -0.09 -0.04 1.41 0.97 2b1oA5 PHE 96 H -0.49 0.01 -0.00 -0.55 8.34 7.30 2b1oA5 PHE 96 HA -0.12 0.07 0.50 -0.75 4.62 4.31 2b1oA5 PHE 96 HB3 -0.15 0.10 0.03 -0.04 3.06 3.01 2b1oA5 PHE 96 HD2 -0.06 0.02 -0.17 -0.04 7.28 7.03 2b1oA5 PHE 96 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.28 2b1oA5 PHE 96 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2b1oA5 PHE 96 HB2 -0.05 -0.01 -0.01 -0.04 3.15 3.04 2b1oA5 GLN 97 H -0.09 0.47 0.29 -0.55 8.47 8.60 2b1oA5 GLN 97 HA 0.09 0.07 0.45 -0.75 4.36 4.22 2b1oA5 GLN 97 HB3 -0.07 0.15 -0.14 -0.04 2.02 1.92 2b1oA5 GLN 97 HG3 0.12 -0.02 0.01 -0.04 2.39 2.46 2b1oA5 GLN 97 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 2b1oA5 GLN 97 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.68 2b1oA5 GLN 97 HB2 0.01 -0.10 -0.12 -0.04 2.15 1.90 2b1oA5 GLN 97 HG2 0.27 0.01 -0.09 -0.04 2.40 2.56 2b1oA5 TRP 98 H -0.21 0.41 0.09 -0.55 7.97 7.72 2b1oA5 TRP 98 HA 0.02 0.08 0.40 -0.75 4.62 4.36 2b1oA5 TRP 98 HB3 0.04 0.09 -0.03 -0.04 3.23 3.29 2b1oA5 TRP 98 HD1 -0.31 -0.01 -0.38 -0.04 7.22 6.47 2b1oA5 TRP 98 HE1 -0.44 0.01 -0.09 -0.04 10.20 9.63 2b1oA5 TRP 98 HE3 0.10 0.05 -0.36 -0.04 7.59 7.34 2b1oA5 TRP 98 HZ2 -0.00 0.05 -0.16 -0.04 7.44 7.29 2b1oA5 TRP 98 HZ3 0.25 -0.06 -0.24 -0.04 7.13 7.04 2b1oA5 TRP 98 HH2 0.23 -0.04 -0.31 -0.04 7.19 7.03 2b1oA5 TRP 98 HB2 0.06 0.04 0.02 -0.04 3.23 3.31 2b1oA5 ALA 99 H 0.25 0.25 0.13 -0.55 8.40 8.48 2b1oA5 ALA 99 HA 0.03 0.31 0.70 -0.75 4.34 4.62 2b1oA5 ALA 99 HB3 0.07 -0.02 -0.12 -0.04 1.41 1.30 2b1oA5 VAL 100 H 0.06 0.50 0.26 -0.55 8.24 8.51 2b1oA5 VAL 100 HA -0.01 0.23 0.90 -0.75 4.13 4.50 2b1oA5 VAL 100 HB 0.23 -0.05 -0.12 -0.04 2.12 2.14 2b1oA5 VAL 100 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.70 2b1oA5 VAL 100 HG23 0.47 0.05 -0.25 -0.04 0.95 1.18 2b1oA5 ASP 101 H -0.15 0.77 0.39 -0.55 8.40 8.87 2b1oA5 ASP 101 HA 0.06 0.24 0.85 -0.75 4.63 5.03 2b1oA5 ASP 101 HB3 0.04 -0.05 -0.05 -0.04 2.70 2.59 2b1oA5 ASP 101 HB2 -0.13 0.04 0.17 -0.04 2.71 2.74 2b1oA5 VAL 102 H 0.17 0.65 0.38 -0.55 8.24 8.90 2b1oA5 VAL 102 HA 0.18 0.31 0.89 -0.75 4.13 4.75 2b1oA5 VAL 102 HB 0.47 -0.03 -0.01 -0.04 2.12 2.51 2b1oA5 VAL 102 HG13 0.40 0.01 -0.25 -0.04 0.97 1.09 2b1oA5 VAL 102 HG23 0.23 0.03 -0.14 -0.04 0.95 1.02 2b1oA5 LYS 103 H 0.15 0.49 0.34 -0.55 8.42 8.84 2b1oA5 LYS 103 HA 0.01 0.08 0.56 -0.75 4.32 4.20 2b1oA5 LYS 103 HB3 -0.28 -0.01 -0.07 -0.04 1.79 1.39 2b1oA5 LYS 103 HG3 -0.33 -0.00 0.16 -0.04 1.46 1.25 2b1oA5 LYS 103 HD3 -1.37 -0.03 -0.10 -0.04 1.68 0.14 2b1oA5 LYS 103 HE3 -0.27 0.08 0.04 -0.04 2.99 2.79 2b1oA5 LYS 103 HB2 -0.55 0.03 -0.13 -0.04 1.87 1.18 2b1oA5 LYS 103 HG2 -0.28 0.10 -0.16 -0.04 1.46 1.08 2b1oA5 LYS 103 HD2 -1.62 -0.03 0.01 -0.04 1.69 0.02 2b1oA5 LYS 103 HE2 -0.29 -0.03 -0.07 -0.04 2.99 2.56 2b1oA5 ILE 104 H -0.05 0.22 0.13 -0.55 8.25 8.00 2b1oA5 ILE 104 HA 0.09 0.22 0.83 -0.75 4.18 4.57 2b1oA5 ILE 104 HB -0.05 -0.05 0.01 -0.04 1.89 1.75 2b1oA5 ILE 104 HG13 0.08 -0.10 -0.39 -0.04 1.21 0.76 2b1oA5 ILE 104 HG23 -0.20 0.01 -0.14 -0.04 0.93 0.56 2b1oA5 ILE 104 HD13 -0.02 0.00 -0.37 -0.04 0.88 0.45 2b1oA5 ILE 104 HG12 -0.03 0.06 -0.20 -0.04 1.49 1.27 2b1oA5 VAL 105 H -0.01 0.72 0.14 -0.55 8.24 8.54 2b1oA5 VAL 105 HA -0.06 0.12 0.73 -0.75 4.13 4.17 2b1oA5 VAL 105 HB -0.06 0.00 -0.23 -0.04 2.12 1.80 2b1oA5 VAL 105 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.75 2b1oA5 VAL 105 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 2b1oA5 ASN 106 H -0.06 0.22 0.05 -0.55 8.53 8.19 2b1oA5 ASN 106 HA -0.07 0.01 0.85 -0.75 4.76 4.80 2b1oA5 ASN 106 HB3 0.02 -0.08 -0.10 -0.04 2.79 2.58 2b1oA5 ASN 106 HD21 -0.33 0.02 -0.03 -0.04 7.03 6.65 2b1oA5 ASN 106 HD22 -1.22 -0.03 -0.03 -0.04 7.74 6.42 2b1oA5 ASN 106 HB2 -0.02 0.11 0.12 -0.04 2.88 3.05 2b1oA5 LYS 107 H -0.01 0.39 0.26 -0.55 8.42 8.51 2b1oA5 LYS 107 HA 0.01 0.14 0.65 -0.75 4.32 4.37 2b1oA5 LYS 107 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2b1oA5 LYS 107 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 2b1oA5 LYS 107 HD3 0.00 0.07 -0.09 -0.04 1.68 1.62 2b1oA5 LYS 107 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 2b1oA5 LYS 107 HB2 0.01 0.19 0.01 -0.04 1.87 2.03 2b1oA5 LYS 107 HG2 -0.00 -0.02 -0.39 -0.04 1.46 1.00 2b1oA5 LYS 107 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 2b1oA5 LYS 107 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 2b1oA5 VAL 108 H 0.02 -0.06 -0.17 -0.55 8.24 7.49 2b1oA5 VAL 108 HA 0.02 0.21 0.76 -0.75 4.13 4.37 2b1oA5 VAL 108 HB 0.06 -0.11 0.03 -0.04 2.12 2.06 2b1oA5 VAL 108 HG13 0.04 -0.04 -0.09 -0.04 0.97 0.84 2b1oA5 VAL 108 HG23 0.03 0.02 -0.42 -0.04 0.95 0.54 2b1oA5 ASN 109 H 0.06 0.14 0.06 -0.55 8.53 8.24 2b1oA5 ASN 109 HA 0.04 0.13 0.67 -0.75 4.76 4.85 2b1oA5 ASN 109 HB3 0.04 0.13 -0.22 -0.04 2.79 2.71 2b1oA5 ASN 109 HD21 0.06 -0.03 -0.10 -0.04 7.03 6.93 2b1oA5 ASN 109 HD22 0.08 0.03 -0.05 -0.04 7.74 7.75 2b1oA5 ASN 109 HB2 0.05 -0.03 -0.01 -0.04 2.88 2.85 2b1oA5 SER 110 H 0.04 0.16 0.09 -0.55 8.46 8.21 2b1oA5 SER 110 HA 0.04 0.11 0.22 -0.75 4.49 4.10 2b1oA5 SER 110 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 2b1oA5 SER 110 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 2b1oA5 THR 111 H 0.08 0.04 -0.05 -0.55 8.28 7.80 2b1oA5 THR 111 HA 0.09 -0.05 0.31 -0.75 4.39 3.99 2b1oA5 THR 111 HB 0.30 0.15 -0.15 -0.04 4.32 4.58 2b1oA5 THR 111 HG23 -0.17 -0.00 -0.12 -0.04 1.22 0.89 2b1oA5 ALA 112 H 0.06 -0.01 -0.06 -0.55 8.40 7.85 2b1oA5 ALA 112 HA 0.07 0.33 0.46 -0.75 4.34 4.45 2b1oA5 ALA 112 HB3 0.03 -0.00 0.19 -0.04 1.41 1.59 2b1oA5 GLY 113 H 0.02 0.10 0.15 -0.55 8.43 8.15 2b1oA5 GLY 113 HA2 0.01 0.11 0.45 -0.51 4.01 4.08 2b1oA5 GLY 113 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2b1oA5 SER 114 H -0.01 -0.06 -0.55 -0.55 8.46 7.30 2b1oA5 SER 114 HA -0.24 0.04 0.42 -0.75 4.49 3.95 2b1oA5 SER 114 HB3 -0.35 -0.01 0.02 -0.04 3.93 3.55 2b1oA5 SER 114 HB2 -0.02 -0.07 -0.19 -0.04 3.95 3.63 2b1oA5 TYR 115 H 0.08 0.58 -0.33 -0.55 8.29 8.06 2b1oA5 TYR 115 HA -0.07 0.04 0.83 -0.75 4.56 4.61 2b1oA5 TYR 115 HB3 -0.03 -0.16 0.02 -0.04 2.98 2.77 2b1oA5 TYR 115 HD2 -0.02 0.18 -0.00 -0.04 7.15 7.27 2b1oA5 TYR 115 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.68 2b1oA5 TYR 115 HB2 -0.03 0.41 0.35 -0.04 3.06 3.76 2b1oA5 GLU 116 H 0.03 0.49 0.27 -0.55 8.60 8.84 2b1oA5 GLU 116 HA 0.03 0.16 1.00 -0.75 4.29 4.72 2b1oA5 GLU 116 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 2b1oA5 GLU 116 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 2b1oA5 GLU 116 HB2 -0.04 0.02 -0.10 -0.04 2.09 1.92 2b1oA5 GLU 116 HG2 -0.01 0.09 -0.05 -0.04 2.34 2.33 2b1oA5 MET 117 H 0.02 0.76 0.44 -0.55 8.47 9.13 2b1oA5 MET 117 HA 0.00 0.25 1.12 -0.75 4.52 5.14 2b1oA5 MET 117 HB3 -0.03 0.01 -0.04 -0.04 2.03 1.94 2b1oA5 MET 117 HG3 -0.08 0.07 -0.18 -0.04 2.56 2.33 2b1oA5 MET 117 HE3 -0.41 -0.00 -0.23 -0.04 2.10 1.41 2b1oA5 MET 117 HB2 -0.02 -0.09 -0.16 -0.04 2.15 1.84 2b1oA5 MET 117 HG2 -0.10 -0.00 -0.27 -0.04 2.63 2.22 2b1oA5 THR 118 H 0.00 0.65 0.37 -0.55 8.28 8.75 2b1oA5 THR 118 HA 0.01 0.24 0.99 -0.75 4.39 4.88 2b1oA5 THR 118 HB 0.05 -0.02 0.11 -0.04 4.32 4.41 2b1oA5 THR 118 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 2b1oA5 ILE 119 H 0.01 0.68 0.33 -0.55 8.25 8.72 2b1oA5 ILE 119 HA 0.03 0.25 0.99 -0.75 4.18 4.70 2b1oA5 ILE 119 HB 0.04 0.04 0.05 -0.04 1.89 1.98 2b1oA5 ILE 119 HG13 -0.00 -0.11 -0.40 -0.04 1.21 0.66 2b1oA5 ILE 119 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 2b1oA5 ILE 119 HD13 0.21 -0.00 -0.19 -0.04 0.88 0.85 2b1oA5 ILE 119 HG12 0.00 0.00 -0.16 -0.04 1.49 1.30 2b1oA5 THR 120 H 0.04 0.63 0.18 -0.55 8.28 8.58 2b1oA5 THR 120 HA -0.06 0.30 0.81 -0.75 4.39 4.70 2b1oA5 THR 120 HB -0.03 -0.05 -0.01 -0.04 4.32 4.18 2b1oA5 THR 120 HG23 0.00 0.01 -0.26 -0.04 1.22 0.93 2b1oA5 PRO 121 HA -0.15 -0.02 0.63 -0.51 4.44 4.38 2b1oA5 PRO 121 HB3 -0.43 -0.06 -0.00 -0.04 2.02 1.49 2b1oA5 PRO 121 HG3 -0.28 0.04 0.02 -0.04 2.03 1.78 2b1oA5 PRO 121 HD3 -0.15 0.04 -0.11 -0.04 3.65 3.39 2b1oA5 PRO 121 HB2 -0.27 0.04 0.01 -0.04 2.28 2.03 2b1oA5 PRO 121 HG2 -0.25 0.18 0.17 -0.04 2.03 2.09 2b1oA5 PRO 121 HD2 -0.14 0.31 0.16 -0.04 3.68 3.97 2b1oA5 TYR 122 H 0.04 0.55 0.50 -0.55 8.29 8.83 2b1oA5 TYR 122 HA -0.05 -0.01 0.39 -0.75 4.56 4.13 2b1oA5 TYR 122 HB3 -0.09 0.07 -0.13 -0.04 2.98 2.78 2b1oA5 TYR 122 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.07 2b1oA5 TYR 122 HE2 -0.02 -0.00 -0.00 -0.04 6.85 6.78 2b1oA5 TYR 122 HB2 -0.05 -0.01 0.15 -0.04 3.06 3.11 2b1oA5 GLN 123 H -0.01 0.16 -0.27 -0.55 8.47 7.80 2b1oA5 GLN 123 HA -0.08 -0.03 0.14 -0.75 4.36 3.64 2b1oA5 GLN 123 HB3 -0.05 -0.04 -0.00 -0.04 2.02 1.88 2b1oA5 GLN 123 HG3 -0.30 0.18 -0.10 -0.04 2.39 2.13 2b1oA5 GLN 123 HE21 -0.16 0.06 -0.03 -0.04 6.97 6.79 2b1oA5 GLN 123 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 2b1oA5 GLN 123 HB2 -0.09 -0.02 0.13 -0.04 2.15 2.12 2b1oA5 GLN 123 HG2 -0.07 -0.09 -0.52 -0.04 2.40 1.68 2b1oA5 VAL 124 H -0.16 0.44 -0.58 -0.55 8.24 7.40 2b1oA5 VAL 124 HA -0.16 -0.01 0.78 -0.75 4.13 3.99 2b1oA5 VAL 124 HB -0.22 0.24 0.05 -0.04 2.12 2.15 2b1oA5 VAL 124 HG13 -0.18 -0.03 -0.14 -0.04 0.97 0.59 2b1oA5 VAL 124 HG23 -0.31 0.00 -0.05 -0.04 0.95 0.55 2b1oA5 ASP 125 H -0.10 0.09 0.10 -0.55 8.40 7.94 2b1oA5 ASP 125 HA -0.07 -0.03 0.37 -0.75 4.63 4.14 2b1oA5 ASP 125 HB3 -0.31 0.13 0.04 -0.04 2.70 2.52 2b1oA5 ASP 125 HB2 -0.14 -0.06 0.02 -0.04 2.71 2.49 2b1oA5 LYS 126 H -0.07 -0.02 -0.08 -0.55 8.42 7.70 2b1oA5 LYS 126 HA -0.06 0.17 0.56 -0.75 4.32 4.23 2b1oA5 LYS 126 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 2b1oA5 LYS 126 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 2b1oA5 LYS 126 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.48 2b1oA5 LYS 126 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 2b1oA5 LYS 126 HB2 -0.02 0.01 -0.03 -0.04 1.87 1.78 2b1oA5 LYS 126 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.34 2b1oA5 LYS 126 HD2 -0.01 0.05 -0.35 -0.04 1.69 1.34 2b1oA5 LYS 126 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2b1oA5 VAL 127 H -0.03 0.48 0.36 -0.55 8.24 8.50 2b1oA5 VAL 127 HA -0.01 0.08 0.87 -0.75 4.13 4.31 2b1oA5 VAL 127 HB -0.04 0.14 -0.07 -0.04 2.12 2.10 2b1oA5 VAL 127 HG13 -0.02 0.03 0.05 -0.04 0.97 0.98 2b1oA5 VAL 127 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2b1oA5 ALA 128 H 0.00 0.20 0.22 -0.55 8.40 8.27 2b1oA5 ALA 128 HA 0.01 0.23 1.09 -0.75 4.34 4.92 2b1oA5 ALA 128 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2b1oA5 CYS 129 H 0.01 0.83 0.37 -0.55 8.50 9.16 2b1oA5 CYS 129 HA 0.03 0.11 0.78 -0.75 4.58 4.74 2b1oA5 CYS 129 HB3 0.05 0.09 -0.26 -0.04 2.97 2.80 2b1oA5 CYS 129 HB2 0.04 -0.04 -0.09 -0.04 2.97 2.84 2b1oA5 LYS 130 H 0.02 0.19 0.21 -0.55 8.42 8.28 2b1oA5 LYS 130 HA 0.03 0.22 0.92 -0.75 4.32 4.73 2b1oA5 LYS 130 HB3 0.02 0.16 0.12 -0.04 1.79 2.06 2b1oA5 LYS 130 HG3 0.01 -0.11 -0.27 -0.04 1.46 1.04 2b1oA5 LYS 130 HD3 -0.01 0.19 0.03 -0.04 1.68 1.85 2b1oA5 LYS 130 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2b1oA5 LYS 130 HB2 0.01 -0.11 0.06 -0.04 1.87 1.79 2b1oA5 LYS 130 HG2 0.01 0.07 0.11 -0.04 1.46 1.61 2b1oA5 LYS 130 HD2 0.00 -0.09 0.01 -0.04 1.69 1.58 2b1oA5 LYS 130 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2b1oA5 ASP 131 H 0.06 0.41 0.17 -0.55 8.40 8.49 2b1oA5 ASP 131 HA -0.03 -0.02 0.45 -0.75 4.63 4.27 2b1oA5 ASP 131 HB3 0.08 0.29 0.41 -0.04 2.70 3.43 2b1oA5 ASP 131 HB2 -0.10 -0.09 0.12 -0.04 2.71 2.60 2b1oA5 GLY 132 H -0.03 0.21 0.47 -0.55 8.43 8.54 2b1oA5 GLY 132 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2b1oA5 GLY 132 HA3 0.00 0.03 0.49 -0.51 4.01 4.02 2b1oA5 ASP 133 H -0.00 0.41 0.27 -0.55 8.40 8.53 2b1oA5 ASP 133 HA 0.02 0.08 0.68 -0.75 4.63 4.65 2b1oA5 ASP 133 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 2b1oA5 ASP 133 HB2 0.04 0.11 0.13 -0.04 2.71 2.94 2b1oA5 ASP 134 H 0.05 0.15 0.17 -0.55 8.40 8.22 2b1oA5 ASP 134 HA 0.05 0.10 0.68 -0.75 4.63 4.71 2b1oA5 ASP 134 HB3 0.10 0.02 0.27 -0.04 2.70 3.05 2b1oA5 ASP 134 HB2 0.07 -0.00 0.15 -0.04 2.71 2.89 2b1oA5 PHE 135 H -0.09 0.34 -0.18 -0.55 8.34 7.86 2b1oA5 PHE 135 HA 0.05 0.09 0.40 -0.75 4.62 4.40 2b1oA5 PHE 135 HB3 0.02 -0.04 0.06 -0.04 3.06 3.07 2b1oA5 PHE 135 HD2 0.01 0.01 -0.43 -0.04 7.28 6.83 2b1oA5 PHE 135 HE2 0.00 -0.02 -0.16 -0.04 7.38 7.16 2b1oA5 PHE 135 HZ 0.00 -0.01 -0.13 -0.04 7.32 7.15 2b1oA5 PHE 135 HB2 0.02 0.16 0.12 -0.04 3.15 3.40 2b1oA5 VAL 136 H 0.21 0.56 0.34 -0.55 8.24 8.80 2b1oA5 VAL 136 HA 0.10 0.13 0.78 -0.75 4.13 4.38 2b1oA5 VAL 136 HB 0.11 -0.05 -0.03 -0.04 2.12 2.11 2b1oA5 VAL 136 HG13 0.05 0.03 -0.15 -0.04 0.97 0.87 2b1oA5 VAL 136 HG23 0.07 0.00 -0.18 -0.04 0.95 0.80 2b1oA5 GLN 137 H 0.07 0.17 0.14 -0.55 8.47 8.29 2b1oA5 GLN 137 HA 0.05 0.24 0.76 -0.75 4.36 4.65 2b1oA5 GLN 137 HB3 0.05 0.01 -0.09 -0.04 2.02 1.95 2b1oA5 GLN 137 HG3 0.05 -0.03 -0.15 -0.04 2.39 2.22 2b1oA5 GLN 137 HE21 0.06 -0.02 -0.27 -0.04 6.97 6.70 2b1oA5 GLN 137 HE22 0.09 0.07 -0.18 -0.04 7.69 7.63 2b1oA5 GLN 137 HB2 0.06 -0.01 0.10 -0.04 2.15 2.27 2b1oA5 GLN 137 HG2 0.04 0.03 -0.16 -0.04 2.40 2.27 2b1oA5 LEU 138 H 0.04 0.75 0.33 -0.55 8.37 8.94 2b1oA5 LEU 138 HA -0.09 0.23 0.82 -0.75 4.35 4.56 2b1oA5 LEU 138 HB3 -0.12 0.02 -0.07 -0.04 1.64 1.43 2b1oA5 LEU 138 HG 0.10 -0.09 -0.13 -0.04 1.64 1.47 2b1oA5 LEU 138 HD13 -0.11 0.03 -0.04 -0.04 0.93 0.76 2b1oA5 LEU 138 HD23 0.08 0.03 -0.31 -0.04 0.89 0.66 2b1oA5 LEU 138 HB2 0.07 0.01 0.09 -0.04 1.64 1.77 2b1oA5 PRO 139 HA -0.33 0.06 0.61 -0.51 4.44 4.26 2b1oA5 PRO 139 HB3 -1.03 -0.02 0.05 -0.04 2.02 0.97 2b1oA5 PRO 139 HG3 -0.53 0.00 0.08 -0.04 2.03 1.54 2b1oA5 PRO 139 HD3 -0.20 0.26 0.17 -0.04 3.65 3.84 2b1oA5 PRO 139 HB2 -2.16 -0.02 -0.07 -0.04 2.28 -0.01 2b1oA5 PRO 139 HG2 -0.57 0.11 0.11 -0.04 2.03 1.64 2b1oA5 PRO 139 HD2 -0.24 0.15 0.28 -0.04 3.68 3.83 2b1oA5 ILE 140 H -0.41 0.54 0.32 -0.55 8.25 8.15 2b1oA5 ILE 140 HA -0.52 0.22 0.85 -0.75 4.18 3.97 2b1oA5 ILE 140 HB -1.85 -0.04 -0.02 -0.04 1.89 -0.06 2b1oA5 ILE 140 HG13 -0.80 -0.07 -0.26 -0.04 1.21 0.04 2b1oA5 ILE 140 HG23 -1.20 0.03 -0.13 -0.04 0.93 -0.41 2b1oA5 ILE 140 HD13 -0.45 0.03 -0.20 -0.04 0.88 0.22 2b1oA5 ILE 140 HG12 -0.45 0.05 -0.53 -0.04 1.49 0.51 2b1oA5 PRO 141 HA -0.07 0.06 0.56 -0.51 4.44 4.49 2b1oA5 PRO 141 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 2b1oA5 PRO 141 HG3 -0.09 0.06 0.01 -0.04 2.03 1.98 2b1oA5 PRO 141 HD3 -0.26 0.21 0.07 -0.04 3.65 3.63 2b1oA5 PRO 141 HB2 -0.03 0.08 0.10 -0.04 2.28 2.40 2b1oA5 PRO 141 HG2 -0.03 0.06 -0.07 -0.04 2.03 1.95 2b1oA5 PRO 141 HD2 -0.28 0.08 0.13 -0.04 3.68 3.57 2b1oA5 LYS 142 H -0.02 0.14 0.17 -0.55 8.42 8.16 2b1oA5 LYS 142 HA 0.03 0.06 0.60 -0.75 4.32 4.26 2b1oA5 LYS 142 HB3 0.02 -0.00 0.09 -0.04 1.79 1.86 2b1oA5 LYS 142 HG3 0.06 -0.00 -0.08 -0.04 1.46 1.39 2b1oA5 LYS 142 HD3 0.04 0.03 -0.03 -0.04 1.68 1.67 2b1oA5 LYS 142 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 2b1oA5 LYS 142 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 2b1oA5 LYS 142 HG2 0.04 -0.03 -0.34 -0.04 1.46 1.10 2b1oA5 LYS 142 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 2b1oA5 LYS 142 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2b1oA5 LEU 143 H 0.09 0.24 0.10 -0.55 8.37 8.26 2b1oA5 LEU 143 HA 0.06 0.03 0.38 -0.75 4.35 4.06 2b1oA5 LEU 143 HB3 0.07 0.10 -0.10 -0.04 1.64 1.66 2b1oA5 LEU 143 HG 0.19 0.02 -0.16 -0.04 1.64 1.65 2b1oA5 LEU 143 HD13 0.16 -0.00 -0.30 -0.04 0.93 0.74 2b1oA5 LEU 143 HD23 0.19 -0.01 -0.20 -0.04 0.89 0.83 2b1oA5 LEU 143 HB2 0.07 0.01 -0.08 -0.04 1.64 1.60 2b1oA5 THR 144 H 0.05 0.22 0.07 -0.55 8.28 8.06 2b1oA5 THR 144 HA 0.06 0.03 0.63 -0.75 4.39 4.36 2b1oA5 THR 144 HB 0.04 0.01 0.04 -0.04 4.32 4.36 2b1oA5 THR 144 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.15 2b1oA5 PRO 145 HA 0.05 0.11 0.39 -0.51 4.44 4.48 2b1oA5 PRO 145 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 2b1oA5 PRO 145 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2b1oA5 PRO 145 HD3 0.03 0.09 0.21 -0.04 3.65 3.95 2b1oA5 PRO 145 HB2 0.05 -0.09 0.04 -0.04 2.28 2.24 2b1oA5 PRO 145 HG2 0.04 -0.02 0.01 -0.04 2.03 2.03 2b1oA5 PRO 145 HD2 0.04 0.13 0.32 -0.04 3.68 4.13 2b1oA5 PRO 146 HA 0.09 0.28 0.47 -0.51 4.44 4.76 2b1oA5 PRO 146 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 2b1oA5 PRO 146 HG3 0.10 0.07 0.10 -0.04 2.03 2.26 2b1oA5 PRO 146 HD3 0.07 0.14 0.24 -0.04 3.65 4.05 2b1oA5 PRO 146 HB2 0.24 0.00 -0.00 -0.04 2.28 2.48 2b1oA5 PRO 146 HG2 0.11 -0.02 0.11 -0.04 2.03 2.19 2b1oA5 PRO 146 HD2 0.07 0.06 0.25 -0.04 3.68 4.01 2b1oA5 ASP 147 H 0.08 -0.00 -0.18 -0.55 8.40 7.75 2b1oA5 ASP 147 HA 0.07 0.38 0.61 -0.75 4.63 4.94 2b1oA5 ASP 147 HB3 0.04 -0.08 0.13 -0.04 2.70 2.74 2b1oA5 ASP 147 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 2b1oA5 SER 148 H 0.09 0.31 -0.62 -0.55 8.46 7.70 2b1oA5 SER 148 HA 0.06 -0.04 0.48 -0.75 4.49 4.24 2b1oA5 SER 148 HB3 0.07 0.01 -0.00 -0.04 3.93 3.97 2b1oA5 SER 148 HB2 0.10 0.16 -0.13 -0.04 3.95 4.04 2b1oA5 GLU 149 H 0.09 0.09 0.16 -0.55 8.60 8.39 2b1oA5 GLU 149 HA 0.22 0.27 1.05 -0.75 4.29 5.08 2b1oA5 GLU 149 HB3 0.10 -0.02 -0.08 -0.04 1.99 1.95 2b1oA5 GLU 149 HG3 0.21 -0.02 -0.20 -0.04 2.34 2.29 2b1oA5 GLU 149 HB2 0.23 0.04 -0.07 -0.04 2.09 2.24 2b1oA5 GLU 149 HG2 0.08 -0.05 0.07 -0.04 2.34 2.39 2b1oA5 ILE 150 H 0.26 0.86 0.37 -0.55 8.25 9.19 2b1oA5 ILE 150 HA 0.03 0.09 0.82 -0.75 4.18 4.37 2b1oA5 ILE 150 HB 0.11 0.05 -0.12 -0.04 1.89 1.89 2b1oA5 ILE 150 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 2b1oA5 ILE 150 HG23 0.14 0.03 -0.06 -0.04 0.93 0.99 2b1oA5 ILE 150 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 2b1oA5 ILE 150 HG12 0.04 0.03 -0.12 -0.04 1.49 1.40 2b1oA5 VAL 151 H -0.03 0.16 0.17 -0.55 8.24 7.99 2b1oA5 VAL 151 HA -0.16 0.10 0.75 -0.75 4.13 4.06 2b1oA5 VAL 151 HB -0.11 0.02 0.00 -0.04 2.12 2.00 2b1oA5 VAL 151 HG13 -0.11 0.01 -0.00 -0.04 0.97 0.82 2b1oA5 VAL 151 HG23 -0.06 -0.01 0.11 -0.04 0.95 0.95 2b1oA5 SER 152 H -0.03 0.58 0.38 -0.55 8.46 8.84 2b1oA5 SER 152 HA 0.01 0.10 1.00 -0.75 4.49 4.84 2b1oA5 SER 152 HB3 -0.06 0.02 -0.16 -0.04 3.93 3.68 2b1oA5 SER 152 HB2 0.25 0.05 -0.00 -0.04 3.95 4.21 2b1oA5 HIS 153 H 0.11 0.46 0.27 -0.55 8.41 8.70 2b1oA5 HIS 153 HA 0.04 0.13 1.04 -0.75 4.63 5.09 2b1oA5 HIS 153 HB2 -0.00 -0.03 0.06 -0.04 3.26 3.25 2b1oA5 HIS 153 HB3 -0.00 -0.02 0.14 -0.04 3.20 3.28 2b1oA5 HIS 153 HD2 0.01 -0.06 -0.27 -0.04 6.97 6.60 2b1oA5 HIS 153 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.59 2b1oA5 LEU 154 H -0.54 0.72 0.39 -0.55 8.37 8.40 2b1oA5 LEU 154 HA -0.04 0.26 0.89 -0.75 4.35 4.71 2b1oA5 LEU 154 HB3 0.04 -0.02 -0.13 -0.04 1.64 1.49 2b1oA5 LEU 154 HG -0.18 0.02 -0.21 -0.04 1.64 1.23 2b1oA5 LEU 154 HD13 -0.56 -0.01 -0.21 -0.04 0.93 0.11 2b1oA5 LEU 154 HD23 -0.11 -0.01 -0.39 -0.04 0.89 0.34 2b1oA5 LEU 154 HB2 0.01 0.01 -0.16 -0.04 1.64 1.45 2b1oA5 THR 155 H -0.01 0.60 0.27 -0.55 8.28 8.59 2b1oA5 THR 155 HA 0.03 0.25 0.98 -0.75 4.39 4.89 2b1oA5 THR 155 HB 0.25 0.03 -0.02 -0.04 4.32 4.54 2b1oA5 THR 155 HG23 0.17 -0.01 0.01 -0.04 1.22 1.35 2b1oA5 VAL 156 H 0.07 0.81 0.33 -0.55 8.24 8.90 2b1oA5 VAL 156 HA 0.02 0.32 1.08 -0.75 4.13 4.80 2b1oA5 VAL 156 HB -0.02 -0.04 -0.05 -0.04 2.12 1.97 2b1oA5 VAL 156 HG13 -0.02 -0.05 -0.07 -0.04 0.97 0.79 2b1oA5 VAL 156 HG23 0.20 -0.00 -0.25 -0.04 0.95 0.85 2b1oA5 ARG 157 H -0.02 0.83 0.39 -0.55 8.46 9.10 2b1oA5 ARG 157 HA -0.11 -0.15 0.81 -0.75 4.34 4.13 2b1oA5 ARG 157 HB3 -0.28 0.07 0.01 -0.04 1.80 1.56 2b1oA5 ARG 157 HG3 -0.36 -0.18 0.11 -0.04 1.67 1.21 2b1oA5 ARG 157 HD3 -1.06 -0.05 -0.00 -0.04 3.22 2.07 2b1oA5 ARG 157 HB2 -0.53 0.00 -0.20 -0.04 1.90 1.13 2b1oA5 ARG 157 HG2 -0.21 0.20 0.08 -0.04 1.67 1.70 2b1oA5 ARG 157 HD2 -0.83 0.08 0.12 -0.04 3.22 2.55 2b1oA5 GLN 158 H -0.11 0.02 0.18 -0.55 8.47 8.00 2b1oA5 GLN 158 HA -0.33 0.23 0.86 -0.75 4.36 4.37 2b1oA5 GLN 158 HB3 -0.13 0.02 0.19 -0.04 2.02 2.06 2b1oA5 GLN 158 HG3 -0.32 -0.07 0.06 -0.04 2.39 2.02 2b1oA5 GLN 158 HE21 -0.04 -0.07 0.01 -0.04 6.97 6.83 2b1oA5 GLN 158 HE22 0.02 0.17 -0.04 -0.04 7.69 7.80 2b1oA5 GLN 158 HB2 0.01 0.03 0.21 -0.04 2.15 2.36 2b1oA5 GLN 158 HG2 -0.25 0.03 0.05 -0.04 2.40 2.20 2b1oA5 THR 159 H -0.36 0.66 0.34 -0.55 8.28 8.37 2b1oA5 THR 159 HA -0.11 0.10 0.50 -0.75 4.39 4.12 2b1oA5 THR 159 HB -0.11 -0.03 0.14 -0.04 4.32 4.28 2b1oA5 THR 159 HG23 -0.11 0.04 -0.05 -0.04 1.22 1.06 2b1oA5 HIS 160 H -0.16 0.09 -0.38 -0.55 8.41 7.42 2b1oA5 HIS 160 HA 0.11 0.12 0.68 -0.75 4.63 4.78 2b1oA5 HIS 160 HB2 -0.02 0.02 0.04 -0.04 3.26 3.26 2b1oA5 HIS 160 HB3 -0.00 0.06 -0.12 -0.04 3.20 3.09 2b1oA5 HIS 160 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.87 2b1oA5 HIS 160 HE1 -0.12 -0.02 -0.00 -0.04 7.75 7.56 2b1oA5 THR 161 H 0.02 0.12 0.09 -0.55 8.28 7.96 2b1oA5 THR 161 HA -0.89 0.03 0.14 -0.75 4.39 2.92 2b1oA5 THR 161 HB -0.23 -0.00 0.12 -0.04 4.32 4.16 2b1oA5 THR 161 HG23 -0.19 0.01 -0.10 -0.04 1.22 0.90 2b1oA5 PRO 162 HA -0.44 0.07 0.30 -0.51 4.44 3.87 2b1oA5 PRO 162 HB3 -0.14 0.04 0.12 -0.04 2.02 1.99 2b1oA5 PRO 162 HG3 -0.08 0.05 0.09 -0.04 2.03 2.06 2b1oA5 PRO 162 HD3 -0.13 0.11 0.29 -0.04 3.65 3.88 2b1oA5 PRO 162 HB2 -0.11 0.05 0.09 -0.04 2.28 2.27 2b1oA5 PRO 162 HG2 -0.07 0.03 0.07 -0.04 2.03 2.01 2b1oA5 PRO 162 HD2 -0.09 0.10 0.28 -0.04 3.68 3.92 2b1oA5 TYR 163 H -0.10 0.31 0.05 -0.55 8.29 8.00 2b1oA5 TYR 163 HA -0.09 -0.08 0.38 -0.75 4.56 4.02 2b1oA5 TYR 163 HB3 -0.07 0.17 -0.19 -0.04 2.98 2.85 2b1oA5 TYR 163 HD2 -0.03 0.03 -0.26 -0.04 7.15 6.85 2b1oA5 TYR 163 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 2b1oA5 TYR 163 HB2 -0.14 0.02 0.17 -0.04 3.06 3.06 2b1oA5 ASP 164 H 0.02 0.06 -0.41 -0.55 8.40 7.52 2b1oA5 ASP 164 HA 0.17 0.14 0.24 -0.75 4.63 4.42 2b1oA5 ASP 164 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 2b1oA5 ASP 164 HB2 0.02 0.00 -0.02 -0.04 2.71 2.68 2b1oA5 TYR 165 H 0.01 0.56 -0.02 -0.55 8.29 8.29 2b1oA5 TYR 165 HA 0.02 0.00 0.35 -0.75 4.56 4.19 2b1oA5 TYR 165 HB3 0.01 -0.02 0.03 -0.04 2.98 2.95 2b1oA5 TYR 165 HD2 0.02 0.02 -0.04 -0.04 7.15 7.11 2b1oA5 TYR 165 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 2b1oA5 TYR 165 HB2 0.02 0.03 -0.16 -0.04 3.06 2.91 2b1oA5 VAL 166 H 0.03 -0.05 0.03 -0.55 8.24 7.70 2b1oA5 VAL 166 HA 0.06 0.02 0.16 -0.75 4.13 3.62 2b1oA5 VAL 166 HB 0.16 0.02 -0.10 -0.04 2.12 2.16 2b1oA5 VAL 166 HG13 0.20 -0.02 -0.21 -0.04 0.97 0.90 2b1oA5 VAL 166 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.86 2b1oA5 VAL 167 H 0.07 0.44 -0.14 -0.55 8.24 8.06 2b1oA5 VAL 167 HA -0.05 0.12 0.60 -0.75 4.13 4.05 2b1oA5 VAL 167 HB -0.09 -0.08 -0.05 -0.04 2.12 1.85 2b1oA5 VAL 167 HG13 -0.28 0.01 -0.21 -0.04 0.97 0.44 2b1oA5 VAL 167 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.49 2b1oA5 ASN 168 H -0.04 0.25 0.06 -0.55 8.53 8.26 2b1oA5 ASN 168 HA -0.04 0.15 0.88 -0.75 4.76 5.00 2b1oA5 ASN 168 HB3 -0.05 0.03 0.17 -0.04 2.79 2.89 2b1oA5 ASN 168 HD21 0.08 -0.03 0.12 -0.04 7.03 7.16 2b1oA5 ASN 168 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 2b1oA5 ASN 168 HB2 0.05 -0.00 -0.02 -0.04 2.88 2.86 2b1oA5 GLY 169 H -0.27 0.63 0.33 -0.55 8.43 8.56 2b1oA5 GLY 169 HA2 -0.04 0.06 0.56 -0.51 4.01 4.09 2b1oA5 GLY 169 HA3 -0.07 0.12 0.43 -0.51 4.01 3.98 2b1oA5 SER 170 H 0.05 0.48 0.19 -0.55 8.46 8.64 2b1oA5 SER 170 HA -0.01 0.08 1.00 -0.75 4.49 4.81 2b1oA5 SER 170 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 2b1oA5 SER 170 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 2b1oA5 VAL 171 H 0.03 0.84 0.39 -0.55 8.24 8.95 2b1oA5 VAL 171 HA 0.02 0.06 0.75 -0.75 4.13 4.20 2b1oA5 VAL 171 HB -0.11 -0.01 -0.28 -0.04 2.12 1.69 2b1oA5 VAL 171 HG13 0.21 0.00 -0.25 -0.04 0.97 0.90 2b1oA5 VAL 171 HG23 -0.45 0.01 -0.09 -0.04 0.95 0.38 2b1oA5 TYR 172 H 0.13 0.59 0.31 -0.55 8.29 8.77 2b1oA5 TYR 172 HA 0.14 0.14 0.93 -0.75 4.56 5.01 2b1oA5 TYR 172 HB3 0.04 0.02 -0.03 -0.04 2.98 2.97 2b1oA5 TYR 172 HD2 0.03 0.03 -0.09 -0.04 7.15 7.09 2b1oA5 TYR 172 HE2 0.03 0.00 -0.10 -0.04 6.85 6.74 2b1oA5 TYR 172 HB2 -0.02 0.06 0.20 -0.04 3.06 3.26 2b1oA5 PHE 173 H 0.39 0.67 0.34 -0.55 8.34 9.18 2b1oA5 PHE 173 HA 0.09 0.07 0.81 -0.75 4.62 4.85 2b1oA5 PHE 173 HB3 0.33 0.04 -0.11 -0.04 3.06 3.28 2b1oA5 PHE 173 HD2 0.25 0.02 -0.28 -0.04 7.28 7.23 2b1oA5 PHE 173 HE2 0.28 -0.01 -0.22 -0.04 7.38 7.39 2b1oA5 PHE 173 HZ 0.29 -0.02 -0.20 -0.04 7.32 7.35 2b1oA5 PHE 173 HB2 0.16 0.10 0.10 -0.04 3.15 3.46 2b1oA5 LYS 174 H 0.17 0.54 0.28 -0.55 8.42 8.86 2b1oA5 LYS 174 HA 0.24 0.27 0.89 -0.75 4.32 4.97 2b1oA5 LYS 174 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 2b1oA5 LYS 174 HG3 0.09 0.27 -0.19 -0.04 1.46 1.59 2b1oA5 LYS 174 HD3 0.02 -0.10 -0.10 -0.04 1.68 1.45 2b1oA5 LYS 174 HE3 -0.02 -0.06 -0.16 -0.04 2.99 2.71 2b1oA5 LYS 174 HB2 0.08 -0.09 -0.14 -0.04 1.87 1.69 2b1oA5 LYS 174 HG2 0.04 -0.04 -0.22 -0.04 1.46 1.20 2b1oA5 LYS 174 HD2 0.02 0.19 -0.02 -0.04 1.69 1.84 2b1oA5 LYS 174 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 2b1oA5 TYR 175 H 0.17 0.56 0.17 -0.55 8.29 8.64 2b1oA5 TYR 175 HA -0.34 0.11 0.98 -0.75 4.56 4.56 2b1oA5 TYR 175 HB3 -0.20 0.27 0.14 -0.04 2.98 3.15 2b1oA5 TYR 175 HD2 -1.48 -0.05 -0.29 -0.04 7.15 5.29 2b1oA5 TYR 175 HE2 -0.49 -0.03 -0.13 -0.04 6.85 6.16 2b1oA5 TYR 175 HB2 -1.05 -0.06 -0.10 -0.04 3.06 1.81 2b1oA5 SER 176 H -0.55 0.48 -0.17 -0.55 8.46 7.67 2b1oA5 SER 176 HA -0.12 0.23 0.73 -0.75 4.49 4.57 2b1oA5 SER 176 HB3 -0.16 -0.02 -0.01 -0.04 3.93 3.70 2b1oA5 SER 176 HB2 -0.26 -0.15 0.05 -0.04 3.95 3.54 2b1oA5 PRO 177 HA -0.01 0.11 0.29 -0.51 4.44 4.32 2b1oA5 PRO 177 HB3 0.19 0.06 0.04 -0.04 2.02 2.26 2b1oA5 PRO 177 HG3 0.07 -0.06 0.03 -0.04 2.03 2.04 2b1oA5 PRO 177 HD3 0.06 0.47 -0.06 -0.04 3.65 4.07 2b1oA5 PRO 177 HB2 0.08 0.06 0.02 -0.04 2.28 2.40 2b1oA5 PRO 177 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 2b1oA5 PRO 177 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 2b1oA5 THR 178 H -0.10 0.09 -0.36 -0.55 8.28 7.37 2b1oA5 THR 178 HA -0.06 0.08 0.35 -0.75 4.39 4.01 2b1oA5 THR 178 HB -0.14 -0.05 -0.05 -0.04 4.32 4.04 2b1oA5 THR 178 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.05 2b1oA5 THR 179 H -0.24 0.15 -0.30 -0.55 8.28 7.35 2b1oA5 THR 179 HA -0.98 0.20 0.61 -0.75 4.39 3.47 2b1oA5 THR 179 HB -0.40 -0.01 0.11 -0.04 4.32 3.98 2b1oA5 THR 179 HG23 -0.33 0.02 -0.23 -0.04 1.22 0.63 2b1oA5 GLY 180 H -0.17 0.17 -0.09 -0.55 8.43 7.79 2b1oA5 GLY 180 HA2 -0.65 0.04 0.24 -0.51 4.01 3.12 2b1oA5 GLY 180 HA3 0.21 0.03 0.37 -0.51 4.01 4.12 2b1oA5 GLN 181 H -0.51 0.26 -0.09 -0.55 8.47 7.58 2b1oA5 GLN 181 HA -0.37 0.13 0.62 -0.75 4.36 3.99 2b1oA5 GLN 181 HB3 -0.26 -0.03 -0.14 -0.04 2.02 1.55 2b1oA5 GLN 181 HG3 -0.16 -0.07 0.11 -0.04 2.39 2.23 2b1oA5 GLN 181 HE21 -0.02 -0.01 0.15 -0.04 6.97 7.05 2b1oA5 GLN 181 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 2b1oA5 GLN 181 HB2 -0.22 -0.02 -0.01 -0.04 2.15 1.86 2b1oA5 GLN 181 HG2 -0.17 -0.25 0.29 -0.04 2.40 2.23 2b1oA5 VAL 182 H -0.20 0.13 0.25 -0.55 8.24 7.87 2b1oA5 VAL 182 HA -0.11 0.32 0.91 -0.75 4.13 4.49 2b1oA5 VAL 182 HB 0.02 -0.12 -0.00 -0.04 2.12 1.98 2b1oA5 VAL 182 HG13 0.65 0.01 -0.14 -0.04 0.97 1.45 2b1oA5 VAL 182 HG23 -0.10 0.03 -0.25 -0.04 0.95 0.60 2b1oA5 THR 183 H 0.10 0.84 0.19 -0.55 8.28 8.86 2b1oA5 THR 183 HA 0.01 0.08 0.71 -0.75 4.39 4.43 2b1oA5 THR 183 HB -0.03 0.00 -0.08 -0.04 4.32 4.17 2b1oA5 THR 183 HG23 -0.09 0.00 -0.22 -0.04 1.22 0.88 2b1oA5 VAL 184 H -0.56 0.16 0.05 -0.55 8.24 7.35 2b1oA5 VAL 184 HA -0.42 0.25 0.99 -0.75 4.13 4.19 2b1oA5 VAL 184 HB -0.82 0.03 -0.14 -0.04 2.12 1.15 2b1oA5 VAL 184 HG13 -1.60 0.01 -0.18 -0.04 0.97 -0.84 2b1oA5 VAL 184 HG23 -1.61 -0.01 -0.06 -0.04 0.95 -0.77 2b1oA5 ILE 185 H -0.14 0.56 0.21 -0.55 8.25 8.34 2b1oA5 ILE 185 HA -0.13 0.09 0.81 -0.75 4.18 4.20 2b1oA5 ILE 185 HB -0.00 -0.01 0.09 -0.04 1.89 1.92 2b1oA5 ILE 185 HG13 -0.09 0.03 -0.14 -0.04 1.21 0.97 2b1oA5 ILE 185 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2b1oA5 ILE 185 HD13 -0.05 0.02 -0.16 -0.04 0.88 0.65 2b1oA5 ILE 185 HG12 -0.08 0.00 -0.06 -0.04 1.49 1.32 2b1oA5 LYS 186 H -0.12 0.31 0.23 -0.55 8.42 8.28 2b1oA5 LYS 186 HA -0.03 0.07 0.85 -0.75 4.32 4.46 2b1oA5 LYS 186 HB3 -0.60 0.01 -0.11 -0.04 1.79 1.05 2b1oA5 LYS 186 HG3 -0.07 -0.00 0.00 -0.04 1.46 1.35 2b1oA5 LYS 186 HD3 -0.29 0.06 -0.03 -0.04 1.68 1.38 2b1oA5 LYS 186 HE3 -0.15 0.18 0.16 -0.04 2.99 3.14 2b1oA5 LYS 186 HB2 -0.28 0.05 0.08 -0.04 1.87 1.68 2b1oA5 LYS 186 HG2 -0.04 0.01 0.00 -0.04 1.46 1.38 2b1oA5 LYS 186 HD2 -0.32 -0.07 0.02 -0.04 1.69 1.28 2b1oA5 LYS 186 HE2 -0.07 -0.04 0.11 -0.04 2.99 2.94 2b1oA5 LYS 187 H 0.15 0.22 0.31 -0.55 8.42 8.54 2b1oA5 LYS 187 HA 0.07 0.13 0.51 -0.75 4.32 4.28 2b1oA5 LYS 187 HB3 0.05 -0.13 -0.02 -0.04 1.79 1.65 2b1oA5 LYS 187 HG3 0.02 0.15 0.30 -0.04 1.46 1.88 2b1oA5 LYS 187 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2b1oA5 LYS 187 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2b1oA5 LYS 187 HB2 0.04 -0.01 -0.26 -0.04 1.87 1.60 2b1oA5 LYS 187 HG2 0.02 -0.04 0.11 -0.04 1.46 1.51 2b1oA5 LYS 187 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 2b1oA5 LYS 187 HE2 -0.01 0.04 0.07 -0.04 2.99 3.05 2b1oA5 ASP 188 H 0.06 0.16 0.17 -0.55 8.40 8.24 2b1oA5 ASP 188 HA 0.06 0.28 0.33 -0.75 4.63 4.54 2b1oA5 ASP 188 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 2b1oA5 ASP 188 HB2 0.03 -0.02 0.06 -0.04 2.71 2.75 2b1oA5 GLU 189 H 0.06 -0.03 -0.50 -0.55 8.60 7.58 2b1oA5 GLU 189 HA 0.05 0.06 0.46 -0.75 4.29 4.11 2b1oA5 GLU 189 HB3 0.05 -0.04 0.04 -0.04 1.99 2.00 2b1oA5 GLU 189 HG3 0.17 0.06 -0.20 -0.04 2.34 2.32 2b1oA5 GLU 189 HB2 0.07 0.03 0.05 -0.04 2.09 2.20 2b1oA5 GLU 189 HG2 0.10 -0.09 -0.09 -0.04 2.34 2.22 2b1oA5 THR 190 H 0.12 0.40 -0.05 -0.55 8.28 8.20 2b1oA5 THR 190 HA 0.08 0.10 0.74 -0.75 4.39 4.56 2b1oA5 THR 190 HB 0.09 -0.01 -0.04 -0.04 4.32 4.32 2b1oA5 THR 190 HG23 0.13 -0.02 -0.18 -0.04 1.22 1.11 2b1oA5 PHE 191 H 0.23 0.19 0.35 -0.55 8.34 8.55 2b1oA5 PHE 191 HA 0.00 0.12 0.76 -0.75 4.62 4.76 2b1oA5 PHE 191 HB3 0.03 -0.14 0.13 -0.04 3.06 3.04 2b1oA5 PHE 191 HD2 0.02 0.09 -0.16 -0.04 7.28 7.19 2b1oA5 PHE 191 HE2 0.06 -0.05 -0.38 -0.04 7.38 6.97 2b1oA5 PHE 191 HZ 0.29 -0.06 -0.29 -0.04 7.32 7.23 2b1oA5 PHE 191 HB2 0.04 -0.01 0.27 -0.04 3.15 3.41 2b1oA5 PRO 192 HA -0.05 0.15 0.53 -0.51 4.44 4.55 2b1oA5 PRO 192 HB3 -0.11 0.13 0.12 -0.04 2.02 2.13 2b1oA5 PRO 192 HG3 -0.24 0.08 0.06 -0.04 2.03 1.89 2b1oA5 PRO 192 HD3 -0.31 0.24 0.19 -0.04 3.65 3.73 2b1oA5 PRO 192 HB2 -0.13 -0.21 0.21 -0.04 2.28 2.11 2b1oA5 PRO 192 HG2 -0.42 -0.04 -0.01 -0.04 2.03 1.53 2b1oA5 PRO 192 HD2 -1.35 0.07 0.11 -0.04 3.68 2.47 2b1oA5 LYS 193 H -0.05 0.10 0.19 -0.55 8.42 8.10 2b1oA5 LYS 193 HA 0.03 0.26 0.71 -0.75 4.32 4.56 2b1oA5 LYS 193 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2b1oA5 LYS 193 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.27 2b1oA5 LYS 193 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2b1oA5 LYS 193 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2b1oA5 LYS 193 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2b1oA5 LYS 193 HG2 -0.02 -0.07 0.12 -0.04 1.46 1.45 2b1oA5 LYS 193 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2b1oA5 LYS 193 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2b1oA5 ASN 194 H -0.06 0.02 0.12 -0.55 8.53 8.07 2b1oA5 ASN 194 HA -0.01 0.05 0.52 -0.75 4.76 4.57 2b1oA5 ASN 194 HB3 -0.02 -0.03 0.15 -0.04 2.79 2.85 2b1oA5 ASN 194 HD21 -0.01 -0.11 0.09 -0.04 7.03 6.96 2b1oA5 ASN 194 HD22 -0.05 0.24 0.19 -0.04 7.74 8.08 2b1oA5 ASN 194 HB2 -0.01 0.19 0.23 -0.04 2.88 3.25 2b1oA5 MET 195 H -0.11 0.14 -0.47 -0.55 8.47 7.49 2b1oA5 MET 195 HA 0.04 0.25 0.66 -0.75 4.52 4.72 2b1oA5 MET 195 HB3 -0.30 -0.02 -0.14 -0.04 2.03 1.54 2b1oA5 MET 195 HG3 0.14 0.05 -0.25 -0.04 2.56 2.46 2b1oA5 MET 195 HE3 -0.11 -0.00 -0.20 -0.04 2.10 1.75 2b1oA5 MET 195 HB2 -0.08 -0.02 -0.18 -0.04 2.15 1.83 2b1oA5 MET 195 HG2 0.44 0.05 -0.25 -0.04 2.63 2.83 2b1oA5 THR 196 H 0.16 0.54 0.22 -0.55 8.28 8.65 2b1oA5 THR 196 HA 0.30 0.15 0.67 -0.75 4.39 4.76 2b1oA5 THR 196 HB 0.06 0.00 0.04 -0.04 4.32 4.38 2b1oA5 THR 196 HG23 0.07 0.03 -0.18 -0.04 1.22 1.10 2b1oA5 VAL 197 H -0.01 0.22 0.13 -0.55 8.24 8.03 2b1oA5 VAL 197 HA -0.15 0.27 0.98 -0.75 4.13 4.47 2b1oA5 VAL 197 HB -0.41 0.03 0.00 -0.04 2.12 1.71 2b1oA5 VAL 197 HG13 -0.66 -0.00 -0.22 -0.04 0.97 0.04 2b1oA5 VAL 197 HG23 -0.37 0.01 -0.23 -0.04 0.95 0.32 2b1oA5 THR 198 H -0.10 0.58 0.30 -0.55 8.28 8.52 2b1oA5 THR 198 HA -0.05 0.15 0.84 -0.75 4.39 4.57 2b1oA5 THR 198 HB -0.01 0.00 0.13 -0.04 4.32 4.40 2b1oA5 THR 198 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 2b1oA5 GLN 199 H -0.02 0.20 0.11 -0.55 8.47 8.21 2b1oA5 GLN 199 HA 0.16 0.20 0.65 -0.75 4.36 4.61 2b1oA5 GLN 199 HB3 -0.00 0.02 0.21 -0.04 2.02 2.20 2b1oA5 GLN 199 HG3 0.17 0.01 0.10 -0.04 2.39 2.62 2b1oA5 GLN 199 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 2b1oA5 GLN 199 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.67 2b1oA5 GLN 199 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2b1oA5 GLN 199 HG2 0.02 0.05 -0.00 -0.04 2.40 2.42 2b1oA5 ASP 200 H 0.06 0.42 0.19 -0.55 8.40 8.52 2b1oA5 ASP 200 HA 0.02 0.01 0.26 -0.75 4.63 4.16 2b1oA5 ASP 200 HB3 0.08 -0.01 -0.09 -0.04 2.70 2.64 2b1oA5 ASP 200 HB2 0.07 -0.02 -0.02 -0.04 2.71 2.70 2b1oA5 ASP 201 H -0.03 0.36 -0.10 -0.55 8.40 8.08 2b1oA5 ASP 201 HA -0.06 0.15 0.53 -0.75 4.63 4.50 2b1oA5 ASP 201 HB3 -0.09 -0.08 0.08 -0.04 2.70 2.56 2b1oA5 ASP 201 HB2 -0.10 -0.00 -0.14 -0.04 2.71 2.43 2b1oA5 ASN 202 H -0.10 0.07 0.14 -0.55 8.53 8.10 2b1oA5 ASN 202 HA -0.12 0.07 0.61 -0.75 4.76 4.56 2b1oA5 ASN 202 HB3 -0.09 0.15 0.14 -0.04 2.79 2.95 2b1oA5 ASN 202 HD21 -0.15 0.11 -0.07 -0.04 7.03 6.88 2b1oA5 ASN 202 HD22 0.04 0.08 -0.05 -0.04 7.74 7.77 2b1oA5 ASN 202 HB2 -0.08 -0.21 0.23 -0.04 2.88 2.78 2b1oA5 THR 203 H -0.22 0.12 0.28 -0.55 8.28 7.91 2b1oA5 THR 203 HA -0.41 0.01 0.35 -0.75 4.39 3.59 2b1oA5 THR 203 HB -0.21 0.06 0.26 -0.04 4.32 4.40 2b1oA5 THR 203 HG23 -0.38 -0.04 0.04 -0.04 1.22 0.80 2b1oA5 SER 204 H -0.38 0.33 -0.29 -0.55 8.46 7.57 2b1oA5 SER 204 HA -0.30 0.26 0.88 -0.75 4.49 4.57 2b1oA5 SER 204 HB3 -0.05 -0.00 -0.20 -0.04 3.93 3.64 2b1oA5 SER 204 HB2 -0.13 -0.16 -0.14 -0.04 3.95 3.48 2b1oA5 PHE 205 H -0.13 0.81 0.28 -0.55 8.34 8.75 2b1oA5 PHE 205 HA -0.15 0.20 0.87 -0.75 4.62 4.78 2b1oA5 PHE 205 HB3 -0.47 -0.03 -0.12 -0.04 3.06 2.40 2b1oA5 PHE 205 HD2 -0.12 0.08 -0.23 -0.04 7.28 6.96 2b1oA5 PHE 205 HE2 -0.10 0.06 -0.16 -0.04 7.38 7.14 2b1oA5 PHE 205 HZ -0.10 -0.08 -0.70 -0.04 7.32 6.40 2b1oA5 PHE 205 HB2 -0.22 0.04 0.07 -0.04 3.15 3.00 2b1oA5 ILE 206 H -0.02 0.54 0.31 -0.55 8.25 8.53 2b1oA5 ILE 206 HA -0.02 0.20 0.97 -0.75 4.18 4.58 2b1oA5 ILE 206 HB 0.01 -0.00 0.11 -0.04 1.89 1.97 2b1oA5 ILE 206 HG13 0.12 -0.06 -0.39 -0.04 1.21 0.84 2b1oA5 ILE 206 HG23 -0.01 -0.00 -0.30 -0.04 0.93 0.58 2b1oA5 ILE 206 HD13 0.11 0.01 -0.15 -0.04 0.88 0.81 2b1oA5 ILE 206 HG12 0.05 0.06 -0.23 -0.04 1.49 1.32 2b1oA5 PHE 207 H 0.11 0.76 0.27 -0.55 8.34 8.92 2b1oA5 PHE 207 HA 0.06 0.24 0.72 -0.75 4.62 4.89 2b1oA5 PHE 207 HB3 0.05 -0.01 -0.03 -0.04 3.06 3.03 2b1oA5 PHE 207 HD2 0.17 0.05 -0.18 -0.04 7.28 7.28 2b1oA5 PHE 207 HE2 0.08 0.01 -0.20 -0.04 7.38 7.22 2b1oA5 PHE 207 HZ 0.18 0.02 -0.21 -0.04 7.32 7.28 2b1oA5 PHE 207 HB2 0.01 0.01 0.22 -0.04 3.15 3.35 2b1oA5 ASN 208 H 0.10 0.62 0.30 -0.55 8.53 9.00 2b1oA5 ASN 208 HA 0.03 0.19 0.67 -0.75 4.76 4.90 2b1oA5 ASN 208 HB3 0.03 0.02 -0.12 -0.04 2.79 2.68 2b1oA5 ASN 208 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 2b1oA5 ASN 208 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.61 2b1oA5 ASN 208 HB2 0.05 -0.01 0.10 -0.04 2.88 2.98 2b1oA5 LEU 209 H -0.02 0.66 0.32 -0.55 8.37 8.78 2b1oA5 LEU 209 HA -0.01 0.17 0.75 -0.75 4.35 4.51 2b1oA5 LEU 209 HB3 -0.05 -0.23 0.19 -0.04 1.64 1.51 2b1oA5 LEU 209 HG -0.21 -0.02 -0.08 -0.04 1.64 1.28 2b1oA5 LEU 209 HD13 0.05 0.02 -0.26 -0.04 0.93 0.70 2b1oA5 LEU 209 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.53 2b1oA5 LEU 209 HB2 -0.15 0.08 0.05 -0.04 1.64 1.59 2b1oA5 ASN 210 H 0.01 0.59 0.21 -0.55 8.53 8.80 2b1oA5 ASN 210 HA 0.01 0.08 0.46 -0.75 4.76 4.56 2b1oA5 ASN 210 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 2b1oA5 ASN 210 HD21 0.02 0.26 -0.01 -0.04 7.03 7.26 2b1oA5 ASN 210 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 2b1oA5 ASN 210 HB2 0.02 0.00 -0.11 -0.04 2.88 2.76 2b1oA5 SER 211 H 0.02 0.43 0.11 -0.55 8.46 8.47 2b1oA5 SER 211 HA 0.03 0.07 0.42 -0.75 4.49 4.25 2b1oA5 SER 211 HB3 0.02 -0.05 0.01 -0.04 3.93 3.87 2b1oA5 SER 211 HB2 0.01 -0.05 0.06 -0.04 3.95 3.94 2b1oA5 GLU 212 H 0.05 0.18 0.03 -0.55 8.60 8.31 2b1oA5 GLU 212 HA 0.15 0.10 0.31 -0.75 4.29 4.10 2b1oA5 GLU 212 HB3 0.15 -0.02 0.05 -0.04 1.99 2.13 2b1oA5 GLU 212 HG3 0.03 0.05 -0.16 -0.04 2.34 2.22 2b1oA5 GLU 212 HB2 0.08 0.01 0.14 -0.04 2.09 2.29 2b1oA5 GLU 212 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 2b1oA5 LYS 213 H 0.03 0.17 -0.86 -0.55 8.42 7.20 2b1oA5 LYS 213 HA 0.02 -0.00 -0.07 -0.75 4.32 3.51 2b1oA5 LYS 213 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 2b1oA5 LYS 213 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2b1oA5 LYS 213 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2b1oA5 LYS 213 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2b1oA5 LYS 213 HB2 0.01 0.09 0.07 -0.04 1.87 1.99 2b1oA5 LYS 213 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.28 2b1oA5 LYS 213 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2b1oA5 LYS 213 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94