============================================================================= 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 16.151 2.729 -7.981 -99.200 -91.000 PHE 10 1.000 18.736 4.682 -16.380 -99.200 -91.000 PHE 11 1.000 22.484 -4.379 -11.953 -99.200 -91.000 PHE 20 1.000 12.001 -2.169 -13.940 -99.200 -91.000 TYR 22 0.840 10.150 3.245 -11.466 -99.200 -91.000 PHE 30 1.000 12.542 -8.572 -11.550 -99.200 -91.000 TRP 36 1.040 20.446 -11.612 -10.681 -99.200 -91.000 TRP6 36 1.020 19.286 -13.013 -12.241 -99.200 -91.000 PHE 40 1.000 15.137 -0.554 -7.930 -99.200 -91.000 TRP 54 1.040 9.469 -1.105 4.337 -99.200 -91.000 TRP6 54 1.020 10.666 -2.422 5.947 -99.200 -91.000 HIS 56 0.900 12.893 -8.301 5.657 -99.200 -91.000 PHE 67 1.000 13.428 2.583 8.042 -99.200 -91.000 PHE 88 1.000 11.671 -2.646 -6.586 -99.200 -91.000 PHE 95 1.000 -2.723 9.586 -4.497 -99.200 -91.000 TRP 97 1.040 1.053 7.449 5.052 -99.200 -91.000 TRP6 97 1.020 2.652 8.786 6.239 -99.200 -91.000 TYR 114 0.840 -17.607 -9.572 0.669 -99.200 -91.000 TYR 121 0.840 -10.375 14.524 7.206 -99.200 -91.000 PHE 134 1.000 -2.634 -9.190 -1.065 -99.200 -91.000 HIS 152 0.900 -19.008 5.425 6.938 -99.200 -91.000 HIS 159 0.900 -25.404 -12.181 -5.969 -99.200 -91.000 TYR 162 0.840 -27.501 -5.274 -7.446 -99.200 -91.000 TYR 164 0.840 -26.471 -0.550 1.785 -99.200 -91.000 TYR 171 0.840 -11.539 5.596 13.862 -99.200 -91.000 PHE 172 1.000 -7.019 1.738 6.716 -99.200 -91.000 TYR 174 0.840 3.668 5.231 7.409 -99.200 -91.000 PHE 190 1.000 -13.734 -3.256 11.088 -99.200 -91.000 PHE 204 1.000 -3.547 -3.150 7.628 -99.200 -91.000 PHE 206 1.000 -9.832 -4.528 5.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1oA6 SER 2 HA -0.05 -0.07 0.11 -0.75 4.49 3.73 2b1oA6 SER 2 HB3 -0.04 0.06 -0.04 -0.04 3.93 3.86 2b1oA6 SER 2 HB2 -0.03 -0.03 -0.12 -0.04 3.95 3.73 2b1oA6 VAL 3 H -0.05 0.10 -0.01 -0.55 8.24 7.73 2b1oA6 VAL 3 HA -0.04 0.08 0.64 -0.75 4.13 4.05 2b1oA6 VAL 3 HB -0.07 -0.02 -0.03 -0.04 2.12 1.96 2b1oA6 VAL 3 HG13 -0.07 -0.02 -0.27 -0.04 0.97 0.57 2b1oA6 VAL 3 HG23 -0.09 0.05 -0.18 -0.04 0.95 0.69 2b1oA6 ASP 4 H -0.05 0.10 0.04 -0.55 8.40 7.94 2b1oA6 ASP 4 HA -0.03 0.16 0.57 -0.75 4.63 4.57 2b1oA6 ASP 4 HB3 -0.04 -0.08 -0.01 -0.04 2.70 2.53 2b1oA6 ASP 4 HB2 -0.03 0.12 0.05 -0.04 2.71 2.81 2b1oA6 ALA 5 H -0.03 0.22 0.11 -0.55 8.40 8.15 2b1oA6 ALA 5 HA -0.04 -0.00 0.07 -0.75 4.34 3.62 2b1oA6 ALA 5 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2b1oA6 ASN 6 H -0.03 0.02 -0.55 -0.55 8.53 7.42 2b1oA6 ASN 6 HA -0.04 0.16 0.65 -0.75 4.76 4.78 2b1oA6 ASN 6 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 2b1oA6 ASN 6 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.96 2b1oA6 ASN 6 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 2b1oA6 ASN 6 HB2 -0.03 -0.03 0.01 -0.04 2.88 2.79 2b1oA6 LYS 7 H -0.05 0.56 -0.07 -0.55 8.42 8.31 2b1oA6 LYS 7 HA -0.04 0.08 0.71 -0.75 4.32 4.31 2b1oA6 LYS 7 HB3 -0.10 0.13 0.12 -0.04 1.79 1.89 2b1oA6 LYS 7 HG3 -0.03 -0.14 -0.48 -0.04 1.46 0.77 2b1oA6 LYS 7 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 2b1oA6 LYS 7 HE3 -0.03 0.01 -0.23 -0.04 2.99 2.69 2b1oA6 LYS 7 HB2 -0.07 -0.13 0.02 -0.04 1.87 1.66 2b1oA6 LYS 7 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 2b1oA6 LYS 7 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 2b1oA6 LYS 7 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 2b1oA6 VAL 8 H -0.26 0.65 0.31 -0.55 8.24 8.38 2b1oA6 VAL 8 HA -0.17 0.15 0.85 -0.75 4.13 4.21 2b1oA6 VAL 8 HB -0.20 0.02 -0.06 -0.04 2.12 1.83 2b1oA6 VAL 8 HG13 0.04 0.00 -0.04 -0.04 0.97 0.94 2b1oA6 VAL 8 HG23 0.03 -0.02 -0.31 -0.04 0.95 0.60 2b1oA6 LYS 9 H -0.19 0.56 0.36 -0.55 8.42 8.59 2b1oA6 LYS 9 HA -0.20 0.25 0.96 -0.75 4.32 4.58 2b1oA6 LYS 9 HB3 0.25 0.01 -0.02 -0.04 1.79 1.99 2b1oA6 LYS 9 HG3 -0.11 0.03 0.11 -0.04 1.46 1.45 2b1oA6 LYS 9 HD3 0.01 0.03 -0.20 -0.04 1.68 1.48 2b1oA6 LYS 9 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.81 2b1oA6 LYS 9 HB2 0.00 -0.05 0.06 -0.04 1.87 1.85 2b1oA6 LYS 9 HG2 0.08 0.02 -0.03 -0.04 1.46 1.49 2b1oA6 LYS 9 HD2 -0.08 -0.14 -0.18 -0.04 1.69 1.25 2b1oA6 LYS 9 HE2 0.05 0.04 -0.09 -0.04 2.99 2.95 2b1oA6 PHE 10 H 0.35 0.63 0.31 -0.55 8.34 9.08 2b1oA6 PHE 10 HA -0.01 0.15 0.97 -0.75 4.62 4.97 2b1oA6 PHE 10 HB3 -0.50 0.00 -0.16 -0.04 3.06 2.37 2b1oA6 PHE 10 HD2 -0.45 0.06 -0.11 -0.04 7.28 6.73 2b1oA6 PHE 10 HE2 -0.19 -0.05 -0.23 -0.04 7.38 6.86 2b1oA6 PHE 10 HZ -0.12 0.03 -0.24 -0.04 7.32 6.95 2b1oA6 PHE 10 HB2 -0.10 -0.03 -0.12 -0.04 3.15 2.86 2b1oA6 PHE 11 H 0.34 0.81 0.42 -0.55 8.34 9.35 2b1oA6 PHE 11 HA 0.16 0.22 0.86 -0.75 4.62 5.11 2b1oA6 PHE 11 HB3 0.06 -0.12 -0.03 -0.04 3.06 2.93 2b1oA6 PHE 11 HD2 0.01 -0.03 -0.38 -0.04 7.28 6.83 2b1oA6 PHE 11 HE2 -0.01 0.06 -0.18 -0.04 7.38 7.21 2b1oA6 PHE 11 HZ -0.01 0.05 -0.12 -0.04 7.32 7.21 2b1oA6 PHE 11 HB2 0.02 -0.02 0.09 -0.04 3.15 3.20 2b1oA6 PHE 12 H 0.27 0.66 0.05 -0.55 8.34 8.77 2b1oA6 PHE 12 HA 0.11 0.33 0.92 -0.75 4.62 5.23 2b1oA6 PHE 12 HB3 -0.01 -0.14 0.16 -0.04 3.06 3.04 2b1oA6 PHE 12 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.19 2b1oA6 PHE 12 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 2b1oA6 PHE 12 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2b1oA6 PHE 12 HB2 0.02 0.02 -0.14 -0.04 3.15 3.02 2b1oA6 GLY 13 H 0.26 0.20 -0.10 -0.55 8.43 8.24 2b1oA6 GLY 13 HA2 -0.02 0.13 0.19 -0.51 4.01 3.80 2b1oA6 GLY 13 HA3 -0.03 0.01 0.65 -0.51 4.01 4.13 2b1oA6 LYS 14 H 0.06 -0.01 -0.01 -0.55 8.42 7.90 2b1oA6 LYS 14 HA 0.04 0.07 0.36 -0.75 4.32 4.03 2b1oA6 LYS 14 HB3 0.00 0.02 -0.08 -0.04 1.79 1.70 2b1oA6 LYS 14 HG3 0.03 -0.00 0.12 -0.04 1.46 1.57 2b1oA6 LYS 14 HD3 0.02 0.01 0.16 -0.04 1.68 1.83 2b1oA6 LYS 14 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2b1oA6 LYS 14 HB2 0.02 0.02 -0.27 -0.04 1.87 1.60 2b1oA6 LYS 14 HG2 0.05 0.04 0.27 -0.04 1.46 1.77 2b1oA6 LYS 14 HD2 0.00 -0.04 0.14 -0.04 1.69 1.75 2b1oA6 LYS 14 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 2b1oA6 ASN 15 H -0.02 0.22 0.13 -0.55 8.53 8.31 2b1oA6 ASN 15 HA -0.11 0.01 0.31 -0.75 4.76 4.22 2b1oA6 ASN 15 HB3 -0.05 0.10 -0.07 -0.04 2.79 2.73 2b1oA6 ASN 15 HD21 -0.09 0.07 0.08 -0.04 7.03 7.05 2b1oA6 ASN 15 HD22 -0.08 0.00 -0.03 -0.04 7.74 7.59 2b1oA6 ASN 15 HB2 -0.05 -0.02 0.00 -0.04 2.88 2.77 2b1oA6 CYS 16 H -0.18 -0.03 -0.19 -0.55 8.50 7.56 2b1oA6 CYS 16 HA -0.50 -0.07 0.18 -0.75 4.58 3.44 2b1oA6 CYS 16 HB3 -0.93 0.05 0.03 -0.04 2.97 2.07 2b1oA6 CYS 16 HB2 -0.39 0.14 -0.07 -0.04 2.97 2.60 2b1oA6 THR 17 H 0.06 -0.21 -0.16 -0.55 8.28 7.42 2b1oA6 THR 17 HA 0.01 0.21 0.80 -0.75 4.39 4.67 2b1oA6 THR 17 HB -0.00 -0.16 0.03 -0.04 4.32 4.14 2b1oA6 THR 17 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 2b1oA6 GLY 18 H 0.07 -0.19 -0.10 -0.55 8.43 7.67 2b1oA6 GLY 18 HA2 -0.07 0.13 0.62 -0.51 4.01 4.18 2b1oA6 GLY 18 HA3 -0.16 0.19 0.52 -0.51 4.01 4.06 2b1oA6 GLU 19 H -0.13 0.35 0.28 -0.55 8.60 8.55 2b1oA6 GLU 19 HA -0.04 0.14 0.64 -0.75 4.29 4.27 2b1oA6 GLU 19 HB3 0.02 0.04 0.14 -0.04 1.99 2.16 2b1oA6 GLU 19 HG3 0.08 0.01 0.05 -0.04 2.34 2.44 2b1oA6 GLU 19 HB2 0.14 -0.06 0.03 -0.04 2.09 2.15 2b1oA6 GLU 19 HG2 -0.15 0.01 0.14 -0.04 2.34 2.30 2b1oA6 SER 20 H -0.10 0.22 0.21 -0.55 8.46 8.25 2b1oA6 SER 20 HA -0.78 0.14 0.87 -0.75 4.49 3.96 2b1oA6 SER 20 HB3 -1.01 0.07 -0.21 -0.04 3.93 2.74 2b1oA6 SER 20 HB2 -1.16 0.01 -0.00 -0.04 3.95 2.76 2b1oA6 PHE 21 H -0.21 0.45 0.29 -0.55 8.34 8.31 2b1oA6 PHE 21 HA 0.01 0.08 0.73 -0.75 4.62 4.68 2b1oA6 PHE 21 HB3 0.29 -0.10 0.01 -0.04 3.06 3.22 2b1oA6 PHE 21 HD2 0.03 0.06 -0.08 -0.04 7.28 7.24 2b1oA6 PHE 21 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.28 2b1oA6 PHE 21 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.32 2b1oA6 PHE 21 HB2 0.07 0.02 -0.23 -0.04 3.15 2.97 2b1oA6 GLU 22 H -0.17 0.24 0.14 -0.55 8.60 8.26 2b1oA6 GLU 22 HA -0.10 0.19 0.96 -0.75 4.29 4.59 2b1oA6 GLU 22 HB3 -0.06 0.03 -0.01 -0.04 1.99 1.92 2b1oA6 GLU 22 HG3 -0.07 -0.08 -0.46 -0.04 2.34 1.68 2b1oA6 GLU 22 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.08 2b1oA6 GLU 22 HG2 -0.03 0.06 -0.08 -0.04 2.34 2.24 2b1oA6 TYR 23 H -0.46 0.60 0.31 -0.55 8.29 8.19 2b1oA6 TYR 23 HA 0.02 0.08 0.85 -0.75 4.56 4.76 2b1oA6 TYR 23 HB3 0.11 0.02 -0.18 -0.04 2.98 2.90 2b1oA6 TYR 23 HD2 0.22 -0.00 -0.39 -0.04 7.15 6.93 2b1oA6 TYR 23 HE2 0.26 -0.04 -0.21 -0.04 6.85 6.82 2b1oA6 TYR 23 HB2 0.14 0.11 -0.05 -0.04 3.06 3.22 2b1oA6 ASN 24 H 0.13 0.12 0.15 -0.55 8.53 8.39 2b1oA6 ASN 24 HA 0.02 0.03 0.66 -0.75 4.76 4.71 2b1oA6 ASN 24 HB3 0.05 0.07 0.13 -0.04 2.79 3.00 2b1oA6 ASN 24 HD21 0.06 0.03 0.06 -0.04 7.03 7.14 2b1oA6 ASN 24 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 2b1oA6 ASN 24 HB2 0.08 0.04 0.07 -0.04 2.88 3.04 2b1oA6 LYS 25 H 0.04 0.24 0.21 -0.55 8.42 8.35 2b1oA6 LYS 25 HA 0.12 0.02 0.30 -0.75 4.32 4.01 2b1oA6 LYS 25 HB3 0.01 0.03 -0.09 -0.04 1.79 1.70 2b1oA6 LYS 25 HG3 -0.01 -0.01 -0.22 -0.04 1.46 1.18 2b1oA6 LYS 25 HD3 -0.03 -0.01 0.08 -0.04 1.68 1.68 2b1oA6 LYS 25 HE3 -0.01 0.10 0.14 -0.04 2.99 3.17 2b1oA6 LYS 25 HB2 0.02 -0.04 -0.23 -0.04 1.87 1.58 2b1oA6 LYS 25 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 2b1oA6 LYS 25 HD2 -0.08 -0.08 0.09 -0.04 1.69 1.59 2b1oA6 LYS 25 HE2 -0.04 -0.08 0.09 -0.04 2.99 2.93 2b1oA6 GLY 26 H 0.13 0.14 -0.11 -0.55 8.43 8.04 2b1oA6 GLY 26 HA2 0.20 0.02 0.47 -0.51 4.01 4.18 2b1oA6 GLY 26 HA3 0.17 0.01 0.51 -0.51 4.01 4.19 2b1oA6 GLU 27 H 0.17 0.53 0.23 -0.55 8.60 8.98 2b1oA6 GLU 27 HA 0.12 0.11 0.73 -0.75 4.29 4.50 2b1oA6 GLU 27 HB3 0.17 -0.07 -0.12 -0.04 1.99 1.93 2b1oA6 GLU 27 HG3 0.14 -0.04 -0.11 -0.04 2.34 2.28 2b1oA6 GLU 27 HB2 0.20 0.19 -0.14 -0.04 2.09 2.31 2b1oA6 GLU 27 HG2 0.12 0.18 -0.17 -0.04 2.34 2.43 2b1oA6 THR 28 H 0.10 0.23 0.13 -0.55 8.28 8.19 2b1oA6 THR 28 HA 0.10 0.24 1.02 -0.75 4.39 5.00 2b1oA6 THR 28 HB 0.05 -0.01 0.09 -0.04 4.32 4.40 2b1oA6 THR 28 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2b1oA6 VAL 29 H 0.02 0.69 0.33 -0.55 8.24 8.72 2b1oA6 VAL 29 HA -0.03 0.12 0.85 -0.75 4.13 4.32 2b1oA6 VAL 29 HB 0.17 -0.01 -0.06 -0.04 2.12 2.18 2b1oA6 VAL 29 HG13 0.20 0.01 -0.08 -0.04 0.97 1.05 2b1oA6 VAL 29 HG23 0.20 0.01 -0.11 -0.04 0.95 1.00 2b1oA6 ARG 30 H -0.17 0.22 0.09 -0.55 8.46 8.04 2b1oA6 ARG 30 HA -0.81 0.21 1.02 -0.75 4.34 4.01 2b1oA6 ARG 30 HB3 -0.23 0.05 0.04 -0.04 1.80 1.62 2b1oA6 ARG 30 HG3 -0.18 -0.06 -0.53 -0.04 1.67 0.86 2b1oA6 ARG 30 HD3 -0.14 -0.02 -0.12 -0.04 3.22 2.90 2b1oA6 ARG 30 HB2 -0.18 -0.02 0.14 -0.04 1.90 1.80 2b1oA6 ARG 30 HG2 -0.25 0.00 -0.14 -0.04 1.67 1.24 2b1oA6 ARG 30 HD2 -0.14 -0.00 -0.07 -0.04 3.22 2.97 2b1oA6 PHE 31 H -0.46 0.40 0.18 -0.55 8.34 7.91 2b1oA6 PHE 31 HA -0.07 0.11 0.94 -0.75 4.62 4.85 2b1oA6 PHE 31 HB3 0.01 0.02 0.01 -0.04 3.06 3.05 2b1oA6 PHE 31 HD2 0.06 -0.03 -0.20 -0.04 7.28 7.06 2b1oA6 PHE 31 HE2 0.15 -0.02 -0.05 -0.04 7.38 7.42 2b1oA6 PHE 31 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.37 2b1oA6 PHE 31 HB2 -0.02 -0.06 -0.15 -0.04 3.15 2.89 2b1oA6 ASN 32 H -0.21 0.30 0.22 -0.55 8.53 8.30 2b1oA6 ASN 32 HA 0.15 0.04 0.54 -0.75 4.76 4.73 2b1oA6 ASN 32 HB3 -0.00 0.24 -0.01 -0.04 2.79 2.98 2b1oA6 ASN 32 HD21 -0.03 0.07 -0.04 -0.04 7.03 6.99 2b1oA6 ASN 32 HD22 -0.06 0.01 -0.06 -0.04 7.74 7.59 2b1oA6 ASN 32 HB2 -0.00 -0.19 0.11 -0.04 2.88 2.76 2b1oA6 ASN 33 H 0.05 0.05 0.09 -0.55 8.53 8.18 2b1oA6 ASN 33 HA -0.08 0.14 0.50 -0.75 4.76 4.57 2b1oA6 ASN 33 HB3 -0.31 -0.10 0.18 -0.04 2.79 2.52 2b1oA6 ASN 33 HD21 -1.13 -0.05 -0.05 -0.04 7.03 5.76 2b1oA6 ASN 33 HD22 -0.65 0.05 -0.00 -0.04 7.74 7.10 2b1oA6 ASN 33 HB2 0.32 0.12 -0.11 -0.04 2.88 3.17 2b1oA6 GLY 34 H -0.11 0.23 0.10 -0.55 8.43 8.10 2b1oA6 GLY 34 HA2 -0.09 0.10 0.34 -0.51 4.01 3.84 2b1oA6 GLY 34 HA3 -0.15 0.11 0.32 -0.51 4.01 3.78 2b1oA6 ASP 35 H -0.05 -0.02 -0.22 -0.55 8.40 7.56 2b1oA6 ASP 35 HA -0.02 -0.02 0.24 -0.75 4.63 4.08 2b1oA6 ASP 35 HB3 -0.02 0.11 0.18 -0.04 2.70 2.92 2b1oA6 ASP 35 HB2 -0.02 -0.06 -0.05 -0.04 2.71 2.54 2b1oA6 LYS 36 H -0.06 0.27 -0.15 -0.55 8.42 7.93 2b1oA6 LYS 36 HA 0.00 0.21 0.69 -0.75 4.32 4.47 2b1oA6 LYS 36 HB3 -0.12 0.02 0.05 -0.04 1.79 1.70 2b1oA6 LYS 36 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 2b1oA6 LYS 36 HD3 0.23 0.00 -0.10 -0.04 1.68 1.77 2b1oA6 LYS 36 HE3 -0.13 0.04 -0.01 -0.04 2.99 2.84 2b1oA6 LYS 36 HB2 -0.03 0.13 -0.03 -0.04 1.87 1.90 2b1oA6 LYS 36 HG2 0.08 -0.02 -0.04 -0.04 1.46 1.44 2b1oA6 LYS 36 HD2 0.00 -0.06 -0.11 -0.04 1.69 1.48 2b1oA6 LYS 36 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2b1oA6 TRP 37 H 0.03 0.33 0.23 -0.55 7.97 8.02 2b1oA6 TRP 37 HA -0.11 0.15 0.29 -0.75 4.62 4.19 2b1oA6 TRP 37 HB3 -0.02 0.05 0.02 -0.04 3.23 3.24 2b1oA6 TRP 37 HD1 0.01 0.03 -0.08 -0.04 7.22 7.14 2b1oA6 TRP 37 HE1 0.06 0.03 -0.02 -0.04 10.20 10.23 2b1oA6 TRP 37 HE3 0.15 -0.00 -0.04 -0.04 7.59 7.66 2b1oA6 TRP 37 HZ2 0.05 0.02 -0.00 -0.04 7.44 7.46 2b1oA6 TRP 37 HZ3 0.10 0.01 0.00 -0.04 7.13 7.20 2b1oA6 TRP 37 HH2 0.06 0.01 0.00 -0.04 7.19 7.22 2b1oA6 TRP 37 HB2 0.04 -0.08 0.08 -0.04 3.23 3.23 2b1oA6 ASN 38 H 0.10 -0.08 -0.24 -0.55 8.53 7.75 2b1oA6 ASN 38 HA -0.08 0.12 0.49 -0.75 4.76 4.53 2b1oA6 ASN 38 HB3 0.03 -0.08 0.38 -0.04 2.79 3.08 2b1oA6 ASN 38 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 2b1oA6 ASN 38 HD22 -0.04 0.18 -0.05 -0.04 7.74 7.78 2b1oA6 ASN 38 HB2 -0.04 0.19 0.15 -0.04 2.88 3.13 2b1oA6 ASP 39 H -0.05 0.38 -0.34 -0.55 8.40 7.84 2b1oA6 ASP 39 HA -0.11 0.12 0.42 -0.75 4.63 4.31 2b1oA6 ASP 39 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 2b1oA6 ASP 39 HB2 -0.03 0.02 0.15 -0.04 2.71 2.81 2b1oA6 LYS 40 H -0.38 0.40 -0.68 -0.55 8.42 7.21 2b1oA6 LYS 40 HA -1.99 -0.04 0.37 -0.75 4.32 1.91 2b1oA6 LYS 40 HB3 -0.83 0.06 0.10 -0.04 1.79 1.08 2b1oA6 LYS 40 HG3 -0.50 0.02 -0.04 -0.04 1.46 0.89 2b1oA6 LYS 40 HD3 -0.13 -0.07 -0.30 -0.04 1.68 1.14 2b1oA6 LYS 40 HE3 -0.75 -0.02 -0.11 -0.04 2.99 2.07 2b1oA6 LYS 40 HB2 -0.70 -0.13 -0.03 -0.04 1.87 0.97 2b1oA6 LYS 40 HG2 -0.41 0.08 -0.00 -0.04 1.46 1.08 2b1oA6 LYS 40 HD2 -0.54 -0.02 -0.16 -0.04 1.69 0.93 2b1oA6 LYS 40 HE2 -0.39 -0.00 -0.09 -0.04 2.99 2.47 2b1oA6 PHE 41 H -0.24 0.34 -0.34 -0.55 8.34 7.55 2b1oA6 PHE 41 HA -0.23 -0.07 0.30 -0.75 4.62 3.86 2b1oA6 PHE 41 HB3 -0.57 -0.05 -0.16 -0.04 3.06 2.23 2b1oA6 PHE 41 HD2 -0.91 -0.03 -0.25 -0.04 7.28 6.06 2b1oA6 PHE 41 HE2 -1.07 -0.02 -0.18 -0.04 7.38 6.06 2b1oA6 PHE 41 HZ -1.16 -0.02 -0.17 -0.04 7.32 5.93 2b1oA6 PHE 41 HB2 -0.48 0.15 -0.00 -0.04 3.15 2.77 2b1oA6 MET 42 H 0.36 0.13 0.27 -0.55 8.47 8.68 2b1oA6 MET 42 HA 0.16 0.06 0.51 -0.75 4.52 4.50 2b1oA6 MET 42 HB3 0.23 -0.27 -0.02 -0.04 2.03 1.93 2b1oA6 MET 42 HG3 0.10 -0.07 -0.14 -0.04 2.56 2.41 2b1oA6 MET 42 HE3 0.08 0.02 0.06 -0.04 2.10 2.21 2b1oA6 MET 42 HB2 0.21 0.25 -0.21 -0.04 2.15 2.36 2b1oA6 MET 42 HG2 0.13 0.25 -0.18 -0.04 2.63 2.79 2b1oA6 SER 43 H 0.25 0.45 0.30 -0.55 8.46 8.91 2b1oA6 SER 43 HA -0.05 0.27 0.92 -0.75 4.49 4.88 2b1oA6 SER 43 HB3 0.00 0.01 0.09 -0.04 3.93 4.00 2b1oA6 SER 43 HB2 -0.08 0.09 0.16 -0.04 3.95 4.09 2b1oA6 CYS 44 H -0.28 0.66 0.37 -0.55 8.50 8.70 2b1oA6 CYS 44 HA -0.46 0.19 0.98 -0.75 4.58 4.53 2b1oA6 CYS 44 HB3 -3.23 -0.05 -0.08 -0.04 2.97 -0.43 2b1oA6 CYS 44 HB2 -0.94 0.10 0.05 -0.04 2.97 2.14 2b1oA6 LEU 45 H -0.25 0.70 0.34 -0.55 8.37 8.62 2b1oA6 LEU 45 HA -0.14 0.18 1.06 -0.75 4.35 4.70 2b1oA6 LEU 45 HB3 -0.10 0.07 0.03 -0.04 1.64 1.60 2b1oA6 LEU 45 HG -0.17 0.06 -0.48 -0.04 1.64 1.01 2b1oA6 LEU 45 HD13 -0.14 0.02 -0.18 -0.04 0.93 0.58 2b1oA6 LEU 45 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 2b1oA6 LEU 45 HB2 -0.10 -0.05 0.09 -0.04 1.64 1.54 2b1oA6 VAL 46 H -0.09 0.81 0.32 -0.55 8.24 8.73 2b1oA6 VAL 46 HA -0.06 0.03 0.81 -0.75 4.13 4.16 2b1oA6 VAL 46 HB -0.05 0.08 0.13 -0.04 2.12 2.24 2b1oA6 VAL 46 HG13 -0.01 -0.07 -0.18 -0.04 0.97 0.67 2b1oA6 VAL 46 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 2b1oA6 GLY 47 H -0.06 0.32 0.18 -0.55 8.43 8.33 2b1oA6 GLY 47 HA2 -0.05 0.03 -0.05 -0.51 4.01 3.43 2b1oA6 GLY 47 HA3 -0.05 0.11 0.33 -0.51 4.01 3.89 2b1oA6 SER 48 H -0.04 0.09 0.15 -0.55 8.46 8.13 2b1oA6 SER 48 HA -0.03 0.03 0.44 -0.75 4.49 4.18 2b1oA6 SER 48 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.87 2b1oA6 SER 48 HB2 -0.03 -0.03 -0.10 -0.04 3.95 3.74 2b1oA6 ASN 49 H -0.04 0.52 0.30 -0.55 8.53 8.76 2b1oA6 ASN 49 HA -0.05 0.21 0.87 -0.75 4.76 5.05 2b1oA6 ASN 49 HB3 -0.05 -0.01 0.20 -0.04 2.79 2.89 2b1oA6 ASN 49 HD21 -0.04 -0.01 -0.00 -0.04 7.03 6.93 2b1oA6 ASN 49 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 2b1oA6 ASN 49 HB2 -0.04 -0.03 0.01 -0.04 2.88 2.78 2b1oA6 VAL 50 H -0.03 0.22 -0.15 -0.55 8.24 7.72 2b1oA6 VAL 50 HA -0.03 0.05 0.62 -0.75 4.13 4.01 2b1oA6 VAL 50 HB 0.02 0.14 -0.05 -0.04 2.12 2.17 2b1oA6 VAL 50 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 2b1oA6 VAL 50 HG23 -0.02 -0.04 -0.11 -0.04 0.95 0.73 2b1oA6 ARG 51 H 0.02 0.77 0.21 -0.55 8.46 8.90 2b1oA6 ARG 51 HA 0.03 0.16 0.77 -0.75 4.34 4.55 2b1oA6 ARG 51 HB3 0.05 0.02 -0.09 -0.04 1.80 1.74 2b1oA6 ARG 51 HG3 0.01 -0.11 0.02 -0.04 1.67 1.54 2b1oA6 ARG 51 HD3 -0.03 0.05 -0.03 -0.04 3.22 3.17 2b1oA6 ARG 51 HB2 -0.00 0.03 -0.09 -0.04 1.90 1.80 2b1oA6 ARG 51 HG2 0.06 0.09 -0.04 -0.04 1.67 1.74 2b1oA6 ARG 51 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.06 2b1oA6 CYS 52 H 0.08 0.55 0.22 -0.55 8.50 8.81 2b1oA6 CYS 52 HA 0.19 0.23 1.04 -0.75 4.58 5.29 2b1oA6 CYS 52 HB3 0.16 -0.06 -0.03 -0.04 2.97 2.99 2b1oA6 CYS 52 HB2 0.13 -0.03 -0.14 -0.04 2.97 2.89 2b1oA6 ASN 53 H 0.24 0.64 0.35 -0.55 8.53 9.20 2b1oA6 ASN 53 HA 0.19 0.14 1.07 -0.75 4.76 5.41 2b1oA6 ASN 53 HB3 0.26 -0.02 0.17 -0.04 2.79 3.16 2b1oA6 ASN 53 HD21 0.36 -0.07 -0.04 -0.04 7.03 7.24 2b1oA6 ASN 53 HD22 0.45 0.07 -0.03 -0.04 7.74 8.18 2b1oA6 ASN 53 HB2 0.23 0.02 -0.10 -0.04 2.88 2.98 2b1oA6 ILE 54 H 0.15 0.61 0.36 -0.55 8.25 8.82 2b1oA6 ILE 54 HA 0.29 0.17 1.04 -0.75 4.18 4.93 2b1oA6 ILE 54 HB 0.16 0.06 -0.06 -0.04 1.89 2.01 2b1oA6 ILE 54 HG13 0.02 -0.05 -0.00 -0.04 1.21 1.14 2b1oA6 ILE 54 HG23 0.30 -0.01 -0.24 -0.04 0.93 0.94 2b1oA6 ILE 54 HD13 0.11 0.00 -0.18 -0.04 0.88 0.78 2b1oA6 ILE 54 HG12 0.10 0.06 -0.02 -0.04 1.49 1.59 2b1oA6 TRP 55 H 0.34 0.62 0.40 -0.55 7.97 8.78 2b1oA6 TRP 55 HA 0.14 0.20 1.06 -0.75 4.62 5.27 2b1oA6 TRP 55 HB3 0.06 -0.07 -0.02 -0.04 3.23 3.15 2b1oA6 TRP 55 HD1 0.10 -0.04 -0.05 -0.04 7.22 7.18 2b1oA6 TRP 55 HE1 -0.07 0.25 0.02 -0.04 10.20 10.36 2b1oA6 TRP 55 HE3 0.08 -0.25 0.18 -0.04 7.59 7.56 2b1oA6 TRP 55 HZ2 -0.22 -0.00 -0.10 -0.04 7.44 7.08 2b1oA6 TRP 55 HZ3 0.15 -0.22 0.03 -0.04 7.13 7.06 2b1oA6 TRP 55 HH2 0.02 -0.07 -0.07 -0.04 7.19 7.02 2b1oA6 TRP 55 HB2 0.10 -0.00 -0.04 -0.04 3.23 3.25 2b1oA6 GLU 56 H 0.25 0.63 0.36 -0.55 8.60 9.30 2b1oA6 GLU 56 HA 0.09 -0.07 0.22 -0.75 4.29 3.78 2b1oA6 GLU 56 HB3 0.07 -0.09 0.28 -0.04 1.99 2.21 2b1oA6 GLU 56 HG3 -0.66 -0.00 -0.24 -0.04 2.34 1.40 2b1oA6 GLU 56 HB2 -0.03 0.18 0.27 -0.04 2.09 2.47 2b1oA6 GLU 56 HG2 -0.35 -0.05 0.05 -0.04 2.34 1.95 2b1oA6 HIS 57 H 0.59 0.21 0.08 -0.55 8.41 8.74 2b1oA6 HIS 57 HA 0.00 0.14 0.60 -0.75 4.63 4.62 2b1oA6 HIS 57 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 2b1oA6 HIS 57 HB3 0.03 0.10 -0.17 -0.04 3.20 3.11 2b1oA6 HIS 57 HD2 0.11 -0.02 -0.13 -0.04 6.97 6.89 2b1oA6 HIS 57 HE1 0.07 0.23 -0.02 -0.04 7.75 7.98 2b1oA6 ASN 58 H -0.09 0.20 0.14 -0.55 8.53 8.24 2b1oA6 ASN 58 HA -0.53 0.17 0.98 -0.75 4.76 4.63 2b1oA6 ASN 58 HB3 -0.25 0.07 0.01 -0.04 2.79 2.58 2b1oA6 ASN 58 HD21 -0.16 0.00 0.02 -0.04 7.03 6.85 2b1oA6 ASN 58 HD22 -0.15 0.06 0.01 -0.04 7.74 7.61 2b1oA6 ASN 58 HB2 -0.33 -0.33 0.20 -0.04 2.88 2.38 2b1oA6 GLU 59 H -0.45 0.25 0.25 -0.55 8.60 8.10 2b1oA6 GLU 59 HA -0.24 0.17 0.43 -0.75 4.29 3.90 2b1oA6 GLU 59 HB3 -0.35 0.22 -0.00 -0.04 1.99 1.82 2b1oA6 GLU 59 HG3 -0.38 -0.00 -0.59 -0.04 2.34 1.32 2b1oA6 GLU 59 HB2 -0.21 -0.22 0.10 -0.04 2.09 1.72 2b1oA6 GLU 59 HG2 -0.25 0.07 -0.17 -0.04 2.34 1.95 2b1oA6 ILE 60 H -0.15 0.14 0.03 -0.55 8.25 7.72 2b1oA6 ILE 60 HA -0.15 0.24 0.74 -0.75 4.18 4.26 2b1oA6 ILE 60 HB -0.08 0.05 0.13 -0.04 1.89 1.95 2b1oA6 ILE 60 HG13 -0.07 0.05 -0.03 -0.04 1.21 1.12 2b1oA6 ILE 60 HG23 -0.11 0.02 -0.18 -0.04 0.93 0.63 2b1oA6 ILE 60 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 2b1oA6 ILE 60 HG12 -0.09 -0.06 -0.04 -0.04 1.49 1.26 2b1oA6 ASP 61 H -0.11 0.06 -0.17 -0.55 8.40 7.63 2b1oA6 ASP 61 HA 0.00 0.04 0.26 -0.75 4.63 4.17 2b1oA6 ASP 61 HB3 -0.01 0.04 0.13 -0.04 2.70 2.82 2b1oA6 ASP 61 HB2 -0.04 0.11 0.02 -0.04 2.71 2.76 2b1oA6 THR 62 H -0.06 -0.16 -0.12 -0.55 8.28 7.39 2b1oA6 THR 62 HA -0.04 0.17 0.42 -0.75 4.39 4.19 2b1oA6 THR 62 HB -0.10 -0.19 0.05 -0.04 4.32 4.03 2b1oA6 THR 62 HG23 -0.07 0.02 -0.26 -0.04 1.22 0.87 2b1oA6 PRO 63 HA 0.02 0.14 0.24 -0.51 4.44 4.33 2b1oA6 PRO 63 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2b1oA6 PRO 63 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2b1oA6 PRO 63 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 2b1oA6 PRO 63 HB2 0.01 0.03 0.18 -0.04 2.28 2.45 2b1oA6 PRO 63 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 2b1oA6 PRO 63 HD2 -0.02 0.05 0.12 -0.04 3.68 3.79 2b1oA6 THR 64 H 0.03 0.26 -0.95 -0.55 8.28 7.07 2b1oA6 THR 64 HA 0.06 0.15 0.37 -0.75 4.39 4.22 2b1oA6 THR 64 HB 0.03 0.11 -0.02 -0.04 4.32 4.41 2b1oA6 THR 64 HG23 0.02 -0.04 -0.11 -0.04 1.22 1.05 2b1oA6 PRO 65 HA 0.40 -0.07 0.52 -0.51 4.44 4.78 2b1oA6 PRO 65 HB3 0.21 -0.08 0.05 -0.04 2.02 2.16 2b1oA6 PRO 65 HG3 0.10 0.03 0.01 -0.04 2.03 2.13 2b1oA6 PRO 65 HD3 0.07 0.21 0.09 -0.04 3.65 3.98 2b1oA6 PRO 65 HB2 0.27 0.09 -0.07 -0.04 2.28 2.54 2b1oA6 PRO 65 HG2 0.12 0.08 0.03 -0.04 2.03 2.22 2b1oA6 PRO 65 HD2 0.08 0.11 0.04 -0.04 3.68 3.87 2b1oA6 GLY 66 H 0.55 -0.00 0.09 -0.55 8.43 8.52 2b1oA6 GLY 66 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 2b1oA6 GLY 66 HA3 -0.17 -0.10 0.43 -0.51 4.01 3.66 2b1oA6 LYS 67 H -0.06 0.13 0.27 -0.55 8.42 8.20 2b1oA6 LYS 67 HA -0.08 0.19 0.82 -0.75 4.32 4.50 2b1oA6 LYS 67 HB3 -0.14 0.04 0.01 -0.04 1.79 1.66 2b1oA6 LYS 67 HG3 -0.13 0.03 0.13 -0.04 1.46 1.45 2b1oA6 LYS 67 HD3 -0.03 -0.17 -0.37 -0.04 1.68 1.06 2b1oA6 LYS 67 HE3 -0.04 0.07 0.04 -0.04 2.99 3.02 2b1oA6 LYS 67 HB2 -0.07 -0.06 0.12 -0.04 1.87 1.81 2b1oA6 LYS 67 HG2 -0.09 0.09 0.08 -0.04 1.46 1.51 2b1oA6 LYS 67 HD2 -0.03 0.11 -0.07 -0.04 1.69 1.67 2b1oA6 LYS 67 HE2 -0.03 -0.10 0.00 -0.04 2.99 2.82 2b1oA6 PHE 68 H -0.43 0.29 0.25 -0.55 8.34 7.89 2b1oA6 PHE 68 HA -0.54 0.28 0.79 -0.75 4.62 4.40 2b1oA6 PHE 68 HB3 -1.83 -0.03 -0.03 -0.04 3.06 1.12 2b1oA6 PHE 68 HD2 -0.29 -0.04 -0.17 -0.04 7.28 6.74 2b1oA6 PHE 68 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.26 2b1oA6 PHE 68 HZ -0.03 0.06 0.05 -0.04 7.32 7.36 2b1oA6 PHE 68 HB2 -0.95 0.08 0.17 -0.04 3.15 2.41 2b1oA6 GLN 69 H -0.09 0.58 0.38 -0.55 8.47 8.78 2b1oA6 GLN 69 HA -0.20 0.10 0.45 -0.75 4.36 3.96 2b1oA6 GLN 69 HB3 -0.02 -0.05 -0.15 -0.04 2.02 1.76 2b1oA6 GLN 69 HG3 -0.17 0.09 0.12 -0.04 2.39 2.40 2b1oA6 GLN 69 HE21 -0.10 0.05 -0.03 -0.04 6.97 6.85 2b1oA6 GLN 69 HE22 -0.04 -0.06 -0.04 -0.04 7.69 7.50 2b1oA6 GLN 69 HB2 -0.14 0.04 -0.29 -0.04 2.15 1.71 2b1oA6 GLN 69 HG2 -0.06 -0.07 0.04 -0.04 2.40 2.27 2b1oA6 GLU 70 H 0.01 0.20 0.10 -0.55 8.60 8.36 2b1oA6 GLU 70 HA 0.12 0.20 1.01 -0.75 4.29 4.86 2b1oA6 GLU 70 HB3 0.17 0.05 -0.04 -0.04 1.99 2.12 2b1oA6 GLU 70 HG3 0.10 0.02 0.03 -0.04 2.34 2.44 2b1oA6 GLU 70 HB2 0.11 0.06 -0.00 -0.04 2.09 2.22 2b1oA6 GLU 70 HG2 0.06 -0.04 0.19 -0.04 2.34 2.50 2b1oA6 LEU 71 H 0.09 0.59 0.20 -0.55 8.37 8.71 2b1oA6 LEU 71 HA 0.02 -0.00 0.59 -0.75 4.35 4.21 2b1oA6 LEU 71 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 2b1oA6 LEU 71 HG 0.11 0.01 -0.16 -0.04 1.64 1.56 2b1oA6 LEU 71 HD13 0.11 -0.01 -0.18 -0.04 0.93 0.81 2b1oA6 LEU 71 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.72 2b1oA6 LEU 71 HB2 0.07 -0.03 0.15 -0.04 1.64 1.79 2b1oA6 ALA 72 H 0.01 0.16 0.21 -0.55 8.40 8.23 2b1oA6 ALA 72 HA 0.02 0.01 0.32 -0.75 4.34 3.93 2b1oA6 ALA 72 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2b1oA6 GLN 73 H -0.01 0.05 0.13 -0.55 8.47 8.10 2b1oA6 GLN 73 HA -0.02 0.13 0.41 -0.75 4.36 4.12 2b1oA6 GLN 73 HB3 -0.03 0.18 -0.00 -0.04 2.02 2.13 2b1oA6 GLN 73 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.18 2b1oA6 GLN 73 HE21 -0.04 0.03 0.03 -0.04 6.97 6.95 2b1oA6 GLN 73 HE22 -0.05 0.05 0.01 -0.04 7.69 7.66 2b1oA6 GLN 73 HB2 -0.02 -0.06 0.12 -0.04 2.15 2.14 2b1oA6 GLN 73 HG2 -0.03 -0.13 -0.21 -0.04 2.40 1.99 2b1oA6 GLY 74 H -0.03 0.02 -0.01 -0.55 8.43 7.86 2b1oA6 GLY 74 HA2 -0.04 0.23 0.26 -0.51 4.01 3.95 2b1oA6 GLY 74 HA3 -0.03 -0.02 0.42 -0.51 4.01 3.87 2b1oA6 SER 75 H -0.04 0.37 0.18 -0.55 8.46 8.42 2b1oA6 SER 75 HA -0.04 0.11 0.74 -0.75 4.49 4.55 2b1oA6 SER 75 HB3 -0.04 0.02 -0.16 -0.04 3.93 3.71 2b1oA6 SER 75 HB2 -0.03 0.17 -0.43 -0.04 3.95 3.62 2b1oA6 THR 76 H -0.06 0.26 0.18 -0.55 8.28 8.11 2b1oA6 THR 76 HA -0.11 0.18 1.00 -0.75 4.39 4.70 2b1oA6 THR 76 HB -0.07 -0.01 0.09 -0.04 4.32 4.29 2b1oA6 THR 76 HG23 -0.11 0.00 -0.13 -0.04 1.22 0.95 2b1oA6 ASN 77 H -0.14 0.81 0.37 -0.55 8.53 9.03 2b1oA6 ASN 77 HA -0.06 0.11 0.85 -0.75 4.76 4.91 2b1oA6 ASN 77 HB3 -0.05 -0.01 -0.01 -0.04 2.79 2.68 2b1oA6 ASN 77 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.87 2b1oA6 ASN 77 HD22 -0.04 0.04 -0.16 -0.04 7.74 7.55 2b1oA6 ASN 77 HB2 -0.13 -0.04 0.06 -0.04 2.88 2.73 2b1oA6 ASN 78 H -0.04 0.10 0.22 -0.55 8.53 8.25 2b1oA6 ASN 78 HA -0.03 0.13 1.00 -0.75 4.76 5.10 2b1oA6 ASN 78 HB3 -0.07 0.06 -0.15 -0.04 2.79 2.59 2b1oA6 ASN 78 HD21 -0.06 0.01 -0.17 -0.04 7.03 6.77 2b1oA6 ASN 78 HD22 -0.04 0.07 -0.01 -0.04 7.74 7.72 2b1oA6 ASN 78 HB2 -0.04 -0.13 0.19 -0.04 2.88 2.85 2b1oA6 ASP 79 H -0.01 -0.01 0.12 -0.55 8.40 7.94 2b1oA6 ASP 79 HA 0.02 0.16 0.71 -0.75 4.63 4.76 2b1oA6 ASP 79 HB3 0.00 0.12 0.07 -0.04 2.70 2.85 2b1oA6 ASP 79 HB2 0.00 0.02 0.19 -0.04 2.71 2.88 2b1oA6 LEU 80 H 0.03 0.36 -0.04 -0.55 8.37 8.17 2b1oA6 LEU 80 HA 0.00 0.19 0.75 -0.75 4.35 4.54 2b1oA6 LEU 80 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 2b1oA6 LEU 80 HG 0.04 0.02 -0.16 -0.04 1.64 1.49 2b1oA6 LEU 80 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.61 2b1oA6 LEU 80 HD23 0.15 0.02 -0.36 -0.04 0.89 0.66 2b1oA6 LEU 80 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 2b1oA6 THR 81 H 0.03 0.13 -0.11 -0.55 8.28 7.78 2b1oA6 THR 81 HA 0.04 0.18 0.28 -0.75 4.39 4.14 2b1oA6 THR 81 HB 0.04 -0.03 0.12 -0.04 4.32 4.40 2b1oA6 THR 81 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 2b1oA6 SER 82 H 0.00 0.03 -0.65 -0.55 8.46 7.30 2b1oA6 SER 82 HA -0.01 0.06 0.43 -0.75 4.49 4.21 2b1oA6 SER 82 HB3 -0.04 0.06 -0.07 -0.04 3.93 3.84 2b1oA6 SER 82 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 2b1oA6 ILE 83 H -0.00 0.45 -0.45 -0.55 8.25 7.70 2b1oA6 ILE 83 HA -0.05 0.12 0.61 -0.75 4.18 4.11 2b1oA6 ILE 83 HB -0.03 -0.04 -0.13 -0.04 1.89 1.64 2b1oA6 ILE 83 HG13 -0.06 -0.05 -0.24 -0.04 1.21 0.82 2b1oA6 ILE 83 HG23 0.05 0.01 -0.16 -0.04 0.93 0.80 2b1oA6 ILE 83 HD13 -0.04 -0.03 -0.35 -0.04 0.88 0.42 2b1oA6 ILE 83 HG12 -0.12 0.03 -0.19 -0.04 1.49 1.17 2b1oA6 ASN 84 H -0.01 0.38 -0.35 -0.55 8.53 8.01 2b1oA6 ASN 84 HA -0.00 0.09 0.39 -0.75 4.76 4.48 2b1oA6 ASN 84 HB3 -0.00 -0.02 0.05 -0.04 2.79 2.78 2b1oA6 ASN 84 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 2b1oA6 ASN 84 HD22 0.02 -0.08 0.03 -0.04 7.74 7.66 2b1oA6 ASN 84 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2b1oA6 GLY 85 H -0.03 0.07 -0.50 -0.55 8.43 7.43 2b1oA6 GLY 85 HA2 -0.03 0.11 0.56 -0.51 4.01 4.13 2b1oA6 GLY 85 HA3 -0.04 -0.09 0.29 -0.51 4.01 3.66 2b1oA6 LEU 86 H -0.02 0.54 -0.12 -0.55 8.37 8.22 2b1oA6 LEU 86 HA 0.07 0.05 0.37 -0.75 4.35 4.09 2b1oA6 LEU 86 HB3 -0.04 0.11 -0.11 -0.04 1.64 1.56 2b1oA6 LEU 86 HG 0.16 -0.07 -0.19 -0.04 1.64 1.49 2b1oA6 LEU 86 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 2b1oA6 LEU 86 HD23 -0.69 -0.02 -0.19 -0.04 0.89 -0.06 2b1oA6 LEU 86 HB2 0.04 -0.00 -0.15 -0.04 1.64 1.49 2b1oA6 SER 87 H 0.14 0.33 0.34 -0.55 8.46 8.72 2b1oA6 SER 87 HA 0.08 0.11 0.28 -0.75 4.49 4.20 2b1oA6 SER 87 HB3 -0.02 -0.16 0.09 -0.04 3.93 3.79 2b1oA6 SER 87 HB2 0.02 0.17 0.12 -0.04 3.95 4.21 2b1oA6 LYS 88 H 0.15 0.45 0.35 -0.55 8.42 8.81 2b1oA6 LYS 88 HA -0.50 0.11 0.99 -0.75 4.32 4.17 2b1oA6 LYS 88 HB3 -0.06 0.00 -0.06 -0.04 1.79 1.64 2b1oA6 LYS 88 HG3 -0.11 0.02 -0.59 -0.04 1.46 0.74 2b1oA6 LYS 88 HD3 -0.10 -0.04 -0.14 -0.04 1.68 1.35 2b1oA6 LYS 88 HE3 -0.03 -0.18 0.03 -0.04 2.99 2.77 2b1oA6 LYS 88 HB2 0.08 0.04 -0.00 -0.04 1.87 1.95 2b1oA6 LYS 88 HG2 -0.15 -0.00 -0.11 -0.04 1.46 1.16 2b1oA6 LYS 88 HD2 0.00 -0.00 -0.29 -0.04 1.69 1.36 2b1oA6 LYS 88 HE2 -0.01 0.14 -0.03 -0.04 2.99 3.05 2b1oA6 PHE 89 H -0.49 0.74 0.39 -0.55 8.34 8.42 2b1oA6 PHE 89 HA 0.16 0.23 1.04 -0.75 4.62 5.30 2b1oA6 PHE 89 HB3 0.24 0.01 -0.03 -0.04 3.06 3.23 2b1oA6 PHE 89 HD2 -0.05 -0.02 -0.34 -0.04 7.28 6.83 2b1oA6 PHE 89 HE2 -0.35 0.00 -0.26 -0.04 7.38 6.73 2b1oA6 PHE 89 HZ -0.49 0.07 -0.01 -0.04 7.32 6.85 2b1oA6 PHE 89 HB2 0.12 -0.05 -0.04 -0.04 3.15 3.14 2b1oA6 GLN 90 H 0.30 0.72 0.37 -0.55 8.47 9.31 2b1oA6 GLN 90 HA 0.18 0.14 0.96 -0.75 4.36 4.89 2b1oA6 GLN 90 HB3 0.21 0.00 -0.02 -0.04 2.02 2.17 2b1oA6 GLN 90 HG3 0.13 -0.05 -0.34 -0.04 2.39 2.08 2b1oA6 GLN 90 HE21 0.19 -0.02 -0.22 -0.04 6.97 6.88 2b1oA6 GLN 90 HE22 0.16 0.01 -0.11 -0.04 7.69 7.71 2b1oA6 GLN 90 HB2 0.25 0.04 0.14 -0.04 2.15 2.54 2b1oA6 GLN 90 HG2 0.13 0.01 -0.08 -0.04 2.40 2.42 2b1oA6 VAL 91 H 0.20 0.71 0.34 -0.55 8.24 8.94 2b1oA6 VAL 91 HA 0.22 0.17 0.90 -0.75 4.13 4.67 2b1oA6 VAL 91 HB 0.27 -0.03 0.15 -0.04 2.12 2.46 2b1oA6 VAL 91 HG13 0.31 0.00 -0.17 -0.04 0.97 1.07 2b1oA6 VAL 91 HG23 0.33 0.01 -0.23 -0.04 0.95 1.02 2b1oA6 LEU 92 H 0.14 0.79 0.39 -0.55 8.37 9.14 2b1oA6 LEU 92 HA 0.16 0.06 0.88 -0.75 4.35 4.70 2b1oA6 LEU 92 HB3 0.16 0.05 -0.15 -0.04 1.64 1.66 2b1oA6 LEU 92 HG 0.18 -0.04 -0.55 -0.04 1.64 1.19 2b1oA6 LEU 92 HD13 0.17 -0.00 -0.39 -0.04 0.93 0.67 2b1oA6 LEU 92 HD23 0.20 0.02 -0.26 -0.04 0.89 0.81 2b1oA6 LEU 92 HB2 0.10 0.09 -0.07 -0.04 1.64 1.72 2b1oA6 PRO 93 HA -0.09 0.15 0.82 -0.51 4.44 4.81 2b1oA6 PRO 93 HB3 -0.21 0.07 0.18 -0.04 2.02 2.01 2b1oA6 PRO 93 HG3 -0.90 0.12 0.08 -0.04 2.03 1.29 2b1oA6 PRO 93 HD3 0.05 0.14 0.20 -0.04 3.65 4.00 2b1oA6 PRO 93 HB2 -0.36 -0.09 0.23 -0.04 2.28 2.02 2b1oA6 PRO 93 HG2 -1.24 -0.16 0.04 -0.04 2.03 0.62 2b1oA6 PRO 93 HD2 0.17 0.12 0.19 -0.04 3.68 4.11 2b1oA6 GLY 94 H -0.14 0.51 0.21 -0.55 8.43 8.46 2b1oA6 GLY 94 HA2 -0.08 0.13 0.36 -0.51 4.01 3.90 2b1oA6 GLY 94 HA3 -0.09 -0.00 0.22 -0.51 4.01 3.62 2b1oA6 ALA 95 H -0.27 -0.00 -0.10 -0.55 8.40 7.48 2b1oA6 ALA 95 HA -0.08 0.08 0.50 -0.75 4.34 4.09 2b1oA6 ALA 95 HB3 -0.30 -0.00 0.05 -0.04 1.41 1.12 2b1oA6 PHE 96 H -0.33 -0.02 -0.28 -0.55 8.34 7.16 2b1oA6 PHE 96 HA -0.13 0.12 0.36 -0.75 4.62 4.21 2b1oA6 PHE 96 HB3 -0.05 0.02 -0.16 -0.04 3.06 2.84 2b1oA6 PHE 96 HD2 -0.01 0.02 -0.24 -0.04 7.28 7.02 2b1oA6 PHE 96 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2b1oA6 PHE 96 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2b1oA6 PHE 96 HB2 -0.03 -0.01 -0.12 -0.04 3.15 2.95 2b1oA6 GLN 97 H -0.25 0.68 0.25 -0.55 8.47 8.61 2b1oA6 GLN 97 HA -0.24 0.17 0.75 -0.75 4.36 4.29 2b1oA6 GLN 97 HB3 -1.25 0.10 -0.19 -0.04 2.02 0.64 2b1oA6 GLN 97 HG3 -0.45 0.01 0.03 -0.04 2.39 1.93 2b1oA6 GLN 97 HE21 -0.22 0.05 -0.03 -0.04 6.97 6.73 2b1oA6 GLN 97 HE22 -0.19 -0.03 -0.03 -0.04 7.69 7.40 2b1oA6 GLN 97 HB2 -0.49 -0.02 -0.19 -0.04 2.15 1.40 2b1oA6 GLN 97 HG2 -1.70 0.01 -0.16 -0.04 2.40 0.50 2b1oA6 TRP 98 H -0.45 0.38 0.21 -0.55 7.97 7.56 2b1oA6 TRP 98 HA 0.08 0.08 0.41 -0.75 4.62 4.44 2b1oA6 TRP 98 HB3 -0.07 0.07 0.03 -0.04 3.23 3.23 2b1oA6 TRP 98 HD1 -0.02 -0.03 -0.13 -0.04 7.22 7.00 2b1oA6 TRP 98 HE1 -0.06 0.04 -0.14 -0.04 10.20 10.00 2b1oA6 TRP 98 HE3 -0.59 0.07 -0.16 -0.04 7.59 6.88 2b1oA6 TRP 98 HZ2 -0.11 0.09 0.01 -0.04 7.44 7.39 2b1oA6 TRP 98 HZ3 -0.21 -0.02 -0.05 -0.04 7.13 6.80 2b1oA6 TRP 98 HH2 -0.11 0.07 0.04 -0.04 7.19 7.15 2b1oA6 TRP 98 HB2 0.13 0.06 -0.09 -0.04 3.23 3.29 2b1oA6 ALA 99 H 0.28 0.22 0.09 -0.55 8.40 8.44 2b1oA6 ALA 99 HA 0.11 0.23 0.94 -0.75 4.34 4.86 2b1oA6 ALA 99 HB3 0.10 -0.01 -0.17 -0.04 1.41 1.29 2b1oA6 VAL 100 H 0.05 0.67 0.22 -0.55 8.24 8.64 2b1oA6 VAL 100 HA 0.06 0.23 0.86 -0.75 4.13 4.53 2b1oA6 VAL 100 HB 0.18 -0.02 -0.17 -0.04 2.12 2.07 2b1oA6 VAL 100 HG13 0.18 0.02 -0.12 -0.04 0.97 1.01 2b1oA6 VAL 100 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 2b1oA6 ASP 101 H 0.02 0.68 0.33 -0.55 8.40 8.88 2b1oA6 ASP 101 HA 0.11 0.31 0.68 -0.75 4.63 4.97 2b1oA6 ASP 101 HB3 0.12 0.07 -0.15 -0.04 2.70 2.70 2b1oA6 ASP 101 HB2 -0.03 -0.17 0.05 -0.04 2.71 2.52 2b1oA6 VAL 102 H 0.17 0.68 0.15 -0.55 8.24 8.69 2b1oA6 VAL 102 HA 0.44 0.24 0.96 -0.75 4.13 5.01 2b1oA6 VAL 102 HB -0.02 -0.05 -0.05 -0.04 2.12 1.96 2b1oA6 VAL 102 HG13 0.39 0.02 -0.27 -0.04 0.97 1.07 2b1oA6 VAL 102 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.88 2b1oA6 LYS 103 H 0.38 0.55 0.30 -0.55 8.42 9.09 2b1oA6 LYS 103 HA -0.03 0.12 0.78 -0.75 4.32 4.43 2b1oA6 LYS 103 HB3 -0.08 -0.03 0.02 -0.04 1.79 1.66 2b1oA6 LYS 103 HG3 -0.33 0.15 -0.03 -0.04 1.46 1.20 2b1oA6 LYS 103 HD3 -0.73 -0.04 -0.09 -0.04 1.68 0.78 2b1oA6 LYS 103 HE3 -0.38 0.11 -0.02 -0.04 2.99 2.66 2b1oA6 LYS 103 HB2 -0.24 -0.08 -0.23 -0.04 1.87 1.28 2b1oA6 LYS 103 HG2 -0.23 0.17 -0.08 -0.04 1.46 1.27 2b1oA6 LYS 103 HD2 -1.83 -0.14 -0.03 -0.04 1.69 -0.36 2b1oA6 LYS 103 HE2 -0.27 0.06 -0.01 -0.04 2.99 2.73 2b1oA6 ILE 104 H -0.07 0.18 0.09 -0.55 8.25 7.90 2b1oA6 ILE 104 HA 0.03 0.15 0.61 -0.75 4.18 4.21 2b1oA6 ILE 104 HB -0.13 -0.05 -0.07 -0.04 1.89 1.61 2b1oA6 ILE 104 HG13 -0.05 -0.00 -0.12 -0.04 1.21 1.00 2b1oA6 ILE 104 HG23 -0.38 -0.02 -0.19 -0.04 0.93 0.30 2b1oA6 ILE 104 HD13 0.08 0.01 -0.27 -0.04 0.88 0.66 2b1oA6 ILE 104 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 2b1oA6 VAL 105 H -0.06 0.50 0.24 -0.55 8.24 8.37 2b1oA6 VAL 105 HA -0.12 0.09 0.71 -0.75 4.13 4.06 2b1oA6 VAL 105 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2b1oA6 VAL 105 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 2b1oA6 VAL 105 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.65 2b1oA6 ASN 106 H -0.21 0.17 0.03 -0.55 8.53 7.97 2b1oA6 ASN 106 HA -0.21 -0.05 0.69 -0.75 4.76 4.44 2b1oA6 ASN 106 HB3 -0.23 -0.08 0.12 -0.04 2.79 2.56 2b1oA6 ASN 106 HD21 -0.04 0.55 0.02 -0.04 7.03 7.51 2b1oA6 ASN 106 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 2b1oA6 ASN 106 HB2 -0.08 0.15 0.01 -0.04 2.88 2.92 2b1oA6 LYS 107 H -0.03 0.25 0.34 -0.55 8.42 8.42 2b1oA6 LYS 107 HA -0.02 0.20 0.71 -0.75 4.32 4.45 2b1oA6 LYS 107 HB3 0.00 0.03 -0.03 -0.04 1.79 1.74 2b1oA6 LYS 107 HG3 0.00 -0.06 -0.21 -0.04 1.46 1.15 2b1oA6 LYS 107 HD3 -0.01 0.06 -0.07 -0.04 1.68 1.61 2b1oA6 LYS 107 HE3 0.00 -0.04 -0.13 -0.04 2.99 2.78 2b1oA6 LYS 107 HB2 0.01 0.02 -0.17 -0.04 1.87 1.69 2b1oA6 LYS 107 HG2 -0.02 0.02 -0.40 -0.04 1.46 1.02 2b1oA6 LYS 107 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2b1oA6 LYS 107 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 2b1oA6 VAL 108 H 0.02 0.24 0.32 -0.55 8.24 8.27 2b1oA6 VAL 108 HA 0.02 0.22 0.66 -0.75 4.13 4.27 2b1oA6 VAL 108 HB 0.03 -0.01 -0.03 -0.04 2.12 2.07 2b1oA6 VAL 108 HG13 0.07 -0.04 -0.03 -0.04 0.97 0.93 2b1oA6 VAL 108 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 2b1oA6 ASN 109 H 0.05 -0.00 -0.01 -0.55 8.53 8.02 2b1oA6 ASN 109 HA 0.04 0.18 0.60 -0.75 4.76 4.82 2b1oA6 ASN 109 HB3 0.06 0.05 0.03 -0.04 2.79 2.89 2b1oA6 ASN 109 HD21 0.22 -0.06 -0.02 -0.04 7.03 7.13 2b1oA6 ASN 109 HD22 0.09 0.07 -0.05 -0.04 7.74 7.81 2b1oA6 ASN 109 HB2 0.11 -0.08 0.15 -0.04 2.88 3.02 2b1oA6 SER 110 H 0.01 0.33 0.01 -0.55 8.46 8.26 2b1oA6 SER 110 HA -0.01 0.10 0.22 -0.75 4.49 4.05 2b1oA6 SER 110 HB3 -0.00 0.07 0.03 -0.04 3.93 3.99 2b1oA6 SER 110 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2b1oA6 THR 111 H -0.01 0.22 -1.16 -0.55 8.28 6.78 2b1oA6 THR 111 HA -0.02 0.17 0.73 -0.75 4.39 4.50 2b1oA6 THR 111 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 2b1oA6 THR 111 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.08 2b1oA6 ALA 112 H -0.04 0.20 0.00 -0.55 8.40 8.02 2b1oA6 ALA 112 HA -0.05 -0.10 0.60 -0.75 4.34 4.04 2b1oA6 ALA 112 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38 2b1oA6 GLY 113 H -0.03 -0.02 0.27 -0.55 8.43 8.11 2b1oA6 GLY 113 HA2 -0.03 0.08 0.35 -0.51 4.01 3.90 2b1oA6 GLY 113 HA3 -0.05 0.19 0.75 -0.51 4.01 4.39 2b1oA6 SER 114 H -0.13 0.30 -0.07 -0.55 8.46 8.01 2b1oA6 SER 114 HA -0.25 0.10 0.52 -0.75 4.49 4.11 2b1oA6 SER 114 HB3 -0.89 -0.04 0.03 -0.04 3.93 2.99 2b1oA6 SER 114 HB2 -0.33 0.07 0.08 -0.04 3.95 3.73 2b1oA6 TYR 115 H 0.05 0.01 -0.01 -0.55 8.29 7.79 2b1oA6 TYR 115 HA -0.05 0.13 0.69 -0.75 4.56 4.57 2b1oA6 TYR 115 HB3 -0.05 -0.13 0.16 -0.04 2.98 2.92 2b1oA6 TYR 115 HD2 -0.02 -0.01 -0.31 -0.04 7.15 6.77 2b1oA6 TYR 115 HE2 0.00 -0.02 -0.16 -0.04 6.85 6.63 2b1oA6 TYR 115 HB2 -0.05 0.03 0.11 -0.04 3.06 3.12 2b1oA6 GLU 116 H -0.13 0.45 0.33 -0.55 8.60 8.70 2b1oA6 GLU 116 HA 0.11 0.18 0.97 -0.75 4.29 4.80 2b1oA6 GLU 116 HB3 -0.02 0.14 0.10 -0.04 1.99 2.17 2b1oA6 GLU 116 HG3 0.02 0.01 -0.05 -0.04 2.34 2.28 2b1oA6 GLU 116 HB2 0.01 0.01 -0.06 -0.04 2.09 2.00 2b1oA6 GLU 116 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 2b1oA6 MET 117 H 0.08 0.75 0.37 -0.55 8.47 9.12 2b1oA6 MET 117 HA 0.01 0.25 0.94 -0.75 4.52 4.97 2b1oA6 MET 117 HB3 0.11 -0.07 -0.02 -0.04 2.03 2.01 2b1oA6 MET 117 HG3 0.05 -0.10 -0.20 -0.04 2.56 2.27 2b1oA6 MET 117 HE3 -0.36 -0.02 -0.22 -0.04 2.10 1.45 2b1oA6 MET 117 HB2 0.18 -0.06 -0.08 -0.04 2.15 2.15 2b1oA6 MET 117 HG2 0.01 0.20 -0.09 -0.04 2.63 2.70 2b1oA6 THR 118 H 0.01 0.66 0.38 -0.55 8.28 8.78 2b1oA6 THR 118 HA 0.01 0.32 1.04 -0.75 4.39 5.00 2b1oA6 THR 118 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 2b1oA6 THR 118 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 2b1oA6 ILE 119 H 0.01 0.43 0.30 -0.55 8.25 8.44 2b1oA6 ILE 119 HA 0.07 0.32 1.00 -0.75 4.18 4.82 2b1oA6 ILE 119 HB 0.14 -0.00 -0.04 -0.04 1.89 1.95 2b1oA6 ILE 119 HG13 0.01 0.04 0.00 -0.04 1.21 1.22 2b1oA6 ILE 119 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.70 2b1oA6 ILE 119 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.76 2b1oA6 ILE 119 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 2b1oA6 THR 120 H 0.11 0.51 0.19 -0.55 8.28 8.55 2b1oA6 THR 120 HA 0.03 0.21 0.74 -0.75 4.39 4.62 2b1oA6 THR 120 HB 0.04 -0.00 -0.15 -0.04 4.32 4.17 2b1oA6 THR 120 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 2b1oA6 PRO 121 HA 0.11 0.12 0.87 -0.51 4.44 5.03 2b1oA6 PRO 121 HB3 0.11 0.01 0.01 -0.04 2.02 2.11 2b1oA6 PRO 121 HG3 -0.12 0.02 -0.09 -0.04 2.03 1.80 2b1oA6 PRO 121 HD3 0.02 0.07 -0.15 -0.04 3.65 3.55 2b1oA6 PRO 121 HB2 0.07 0.09 -0.06 -0.04 2.28 2.35 2b1oA6 PRO 121 HG2 -0.04 0.12 -0.07 -0.04 2.03 2.00 2b1oA6 PRO 121 HD2 -0.00 0.17 0.04 -0.04 3.68 3.85 2b1oA6 TYR 122 H 0.18 0.51 0.24 -0.55 8.29 8.67 2b1oA6 TYR 122 HA -0.01 -0.05 0.34 -0.75 4.56 4.09 2b1oA6 TYR 122 HB3 0.02 0.02 0.16 -0.04 2.98 3.14 2b1oA6 TYR 122 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.04 2b1oA6 TYR 122 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2b1oA6 TYR 122 HB2 0.01 0.03 0.23 -0.04 3.06 3.28 2b1oA6 GLN 123 H -0.06 0.08 0.15 -0.55 8.47 8.10 2b1oA6 GLN 123 HA -0.01 0.00 0.34 -0.75 4.36 3.94 2b1oA6 GLN 123 HB3 0.07 0.03 0.17 -0.04 2.02 2.25 2b1oA6 GLN 123 HG3 -0.05 -0.03 0.02 -0.04 2.39 2.29 2b1oA6 GLN 123 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2b1oA6 GLN 123 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2b1oA6 GLN 123 HB2 -0.00 -0.06 -0.21 -0.04 2.15 1.83 2b1oA6 GLN 123 HG2 -0.08 -0.02 0.07 -0.04 2.40 2.34 2b1oA6 VAL 124 H 0.04 0.48 -0.20 -0.55 8.24 8.01 2b1oA6 VAL 124 HA 0.02 0.08 0.66 -0.75 4.13 4.14 2b1oA6 VAL 124 HB 0.00 -0.01 -0.07 -0.04 2.12 2.00 2b1oA6 VAL 124 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.79 2b1oA6 VAL 124 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 2b1oA6 ASP 125 H -0.03 0.14 0.10 -0.55 8.40 8.06 2b1oA6 ASP 125 HA 0.01 -0.01 0.56 -0.75 4.63 4.44 2b1oA6 ASP 125 HB3 -0.07 0.02 0.20 -0.04 2.70 2.80 2b1oA6 ASP 125 HB2 0.04 -0.04 0.16 -0.04 2.71 2.84 2b1oA6 LYS 126 H 0.01 0.11 0.27 -0.55 8.42 8.25 2b1oA6 LYS 126 HA -0.00 0.17 0.55 -0.75 4.32 4.28 2b1oA6 LYS 126 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 2b1oA6 LYS 126 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.32 2b1oA6 LYS 126 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 2b1oA6 LYS 126 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 2b1oA6 LYS 126 HB2 0.02 -0.00 -0.00 -0.04 1.87 1.84 2b1oA6 LYS 126 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 2b1oA6 LYS 126 HD2 0.03 0.00 -0.10 -0.04 1.69 1.58 2b1oA6 LYS 126 HE2 0.02 -0.01 -0.23 -0.04 2.99 2.73 2b1oA6 VAL 127 H 0.00 0.35 0.30 -0.55 8.24 8.35 2b1oA6 VAL 127 HA 0.01 0.10 0.91 -0.75 4.13 4.40 2b1oA6 VAL 127 HB -0.02 0.12 -0.07 -0.04 2.12 2.11 2b1oA6 VAL 127 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 2b1oA6 VAL 127 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 2b1oA6 ALA 128 H 0.01 0.18 0.18 -0.55 8.40 8.22 2b1oA6 ALA 128 HA 0.01 0.12 0.86 -0.75 4.34 4.58 2b1oA6 ALA 128 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2b1oA6 CYS 129 H 0.01 0.66 0.38 -0.55 8.50 9.00 2b1oA6 CYS 129 HA 0.00 0.13 0.81 -0.75 4.58 4.77 2b1oA6 CYS 129 HB3 -0.02 0.02 0.09 -0.04 2.97 3.02 2b1oA6 CYS 129 HB2 -0.01 0.07 -0.06 -0.04 2.97 2.93 2b1oA6 LYS 130 H -0.00 0.24 0.21 -0.55 8.42 8.31 2b1oA6 LYS 130 HA 0.05 0.21 0.97 -0.75 4.32 4.80 2b1oA6 LYS 130 HB3 -0.00 0.07 0.00 -0.04 1.79 1.82 2b1oA6 LYS 130 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.36 2b1oA6 LYS 130 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.49 2b1oA6 LYS 130 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2b1oA6 LYS 130 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 2b1oA6 LYS 130 HG2 0.01 0.20 0.01 -0.04 1.46 1.63 2b1oA6 LYS 130 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 2b1oA6 LYS 130 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2b1oA6 ASP 131 H 0.03 0.51 0.21 -0.55 8.40 8.61 2b1oA6 ASP 131 HA -0.10 0.04 0.36 -0.75 4.63 4.17 2b1oA6 ASP 131 HB3 -0.09 -0.11 0.23 -0.04 2.70 2.69 2b1oA6 ASP 131 HB2 -0.05 0.06 0.26 -0.04 2.71 2.94 2b1oA6 GLY 132 H -0.09 0.20 0.28 -0.55 8.43 8.28 2b1oA6 GLY 132 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.77 2b1oA6 GLY 132 HA3 -0.05 0.15 0.72 -0.51 4.01 4.32 2b1oA6 ASP 133 H -0.05 0.50 0.20 -0.55 8.40 8.50 2b1oA6 ASP 133 HA -0.03 0.04 0.68 -0.75 4.63 4.56 2b1oA6 ASP 133 HB3 -0.03 0.11 0.10 -0.04 2.70 2.85 2b1oA6 ASP 133 HB2 -0.03 0.02 0.29 -0.04 2.71 2.96 2b1oA6 ASP 134 H -0.03 0.07 0.18 -0.55 8.40 8.08 2b1oA6 ASP 134 HA -0.19 0.08 0.55 -0.75 4.63 4.31 2b1oA6 ASP 134 HB3 0.05 0.04 0.01 -0.04 2.70 2.76 2b1oA6 ASP 134 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 2b1oA6 PHE 135 H -0.08 0.06 0.06 -0.55 8.34 7.82 2b1oA6 PHE 135 HA 0.03 0.11 0.16 -0.75 4.62 4.17 2b1oA6 PHE 135 HB3 0.03 -0.04 -0.21 -0.04 3.06 2.81 2b1oA6 PHE 135 HD2 0.02 0.01 -0.11 -0.04 7.28 7.17 2b1oA6 PHE 135 HE2 0.00 0.00 -0.10 -0.04 7.38 7.25 2b1oA6 PHE 135 HZ -0.01 0.02 -0.07 -0.04 7.32 7.21 2b1oA6 PHE 135 HB2 0.01 -0.00 0.04 -0.04 3.15 3.16 2b1oA6 VAL 136 H 0.09 0.52 0.37 -0.55 8.24 8.66 2b1oA6 VAL 136 HA 0.06 0.01 0.47 -0.75 4.13 3.92 2b1oA6 VAL 136 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 2b1oA6 VAL 136 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2b1oA6 VAL 136 HG23 0.01 0.01 0.12 -0.04 0.95 1.05 2b1oA6 GLN 137 H 0.06 0.11 0.22 -0.55 8.47 8.31 2b1oA6 GLN 137 HA 0.06 0.13 0.54 -0.75 4.36 4.34 2b1oA6 GLN 137 HB3 0.05 0.03 0.03 -0.04 2.02 2.08 2b1oA6 GLN 137 HG3 0.07 -0.03 -0.14 -0.04 2.39 2.25 2b1oA6 GLN 137 HE21 0.11 -0.04 -0.32 -0.04 6.97 6.67 2b1oA6 GLN 137 HE22 0.14 -0.00 -0.32 -0.04 7.69 7.47 2b1oA6 GLN 137 HB2 0.07 -0.01 0.13 -0.04 2.15 2.29 2b1oA6 GLN 137 HG2 0.06 0.02 -0.17 -0.04 2.40 2.27 2b1oA6 LEU 138 H 0.02 0.76 0.32 -0.55 8.37 8.92 2b1oA6 LEU 138 HA -0.07 0.22 0.81 -0.75 4.35 4.56 2b1oA6 LEU 138 HB3 -0.06 -0.08 0.12 -0.04 1.64 1.58 2b1oA6 LEU 138 HG -0.13 -0.11 -0.10 -0.04 1.64 1.26 2b1oA6 LEU 138 HD13 -0.14 0.01 -0.24 -0.04 0.93 0.52 2b1oA6 LEU 138 HD23 -0.05 0.02 0.00 -0.04 0.89 0.83 2b1oA6 LEU 138 HB2 -0.02 0.00 -0.07 -0.04 1.64 1.52 2b1oA6 PRO 139 HA -0.09 0.02 0.71 -0.51 4.44 4.57 2b1oA6 PRO 139 HB3 -0.24 -0.02 -0.00 -0.04 2.02 1.72 2b1oA6 PRO 139 HG3 -0.49 0.03 0.02 -0.04 2.03 1.56 2b1oA6 PRO 139 HD3 -0.12 0.16 -0.19 -0.04 3.65 3.45 2b1oA6 PRO 139 HB2 -1.40 -0.00 -0.14 -0.04 2.28 0.71 2b1oA6 PRO 139 HG2 -0.96 0.02 0.06 -0.04 2.03 1.11 2b1oA6 PRO 139 HD2 -0.21 0.19 0.21 -0.04 3.68 3.83 2b1oA6 ILE 140 H -0.03 0.60 0.36 -0.55 8.25 8.63 2b1oA6 ILE 140 HA -0.07 0.16 0.78 -0.75 4.18 4.30 2b1oA6 ILE 140 HB 0.25 0.02 0.11 -0.04 1.89 2.23 2b1oA6 ILE 140 HG13 0.11 -0.05 -0.15 -0.04 1.21 1.07 2b1oA6 ILE 140 HG23 0.16 0.05 -0.11 -0.04 0.93 1.00 2b1oA6 ILE 140 HD13 -0.12 0.01 -0.18 -0.04 0.88 0.56 2b1oA6 ILE 140 HG12 0.01 0.02 -0.27 -0.04 1.49 1.20 2b1oA6 PRO 141 HA -0.03 0.16 0.66 -0.51 4.44 4.72 2b1oA6 PRO 141 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 2b1oA6 PRO 141 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 2b1oA6 PRO 141 HD3 -0.01 0.12 0.09 -0.04 3.65 3.81 2b1oA6 PRO 141 HB2 -0.02 0.05 0.09 -0.04 2.28 2.36 2b1oA6 PRO 141 HG2 0.00 0.06 -0.01 -0.04 2.03 2.03 2b1oA6 PRO 141 HD2 0.00 0.07 0.16 -0.04 3.68 3.88 2b1oA6 LYS 142 H -0.16 0.23 0.12 -0.55 8.42 8.05 2b1oA6 LYS 142 HA -0.57 -0.02 0.37 -0.75 4.32 3.35 2b1oA6 LYS 142 HB3 -0.22 0.06 0.05 -0.04 1.79 1.64 2b1oA6 LYS 142 HG3 -0.08 -0.01 -0.06 -0.04 1.46 1.27 2b1oA6 LYS 142 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 2b1oA6 LYS 142 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.79 2b1oA6 LYS 142 HB2 -0.17 -0.03 -0.04 -0.04 1.87 1.59 2b1oA6 LYS 142 HG2 -0.09 0.04 0.09 -0.04 1.46 1.45 2b1oA6 LYS 142 HD2 -0.08 0.02 -0.02 -0.04 1.69 1.57 2b1oA6 LYS 142 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 2b1oA6 LEU 143 H -0.20 0.15 0.07 -0.55 8.37 7.84 2b1oA6 LEU 143 HA 0.04 0.08 0.70 -0.75 4.35 4.42 2b1oA6 LEU 143 HB3 0.41 0.00 -0.15 -0.04 1.64 1.86 2b1oA6 LEU 143 HG 0.02 0.12 -0.04 -0.04 1.64 1.69 2b1oA6 LEU 143 HD13 0.15 -0.00 -0.16 -0.04 0.93 0.88 2b1oA6 LEU 143 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.74 2b1oA6 LEU 143 HB2 0.30 0.09 -0.22 -0.04 1.64 1.77 2b1oA6 THR 144 H 0.06 0.25 0.04 -0.55 8.28 8.09 2b1oA6 THR 144 HA 0.15 0.02 0.69 -0.75 4.39 4.49 2b1oA6 THR 144 HB 0.07 0.02 -0.21 -0.04 4.32 4.16 2b1oA6 THR 144 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 2b1oA6 PRO 145 HA 0.10 0.11 0.38 -0.51 4.44 4.52 2b1oA6 PRO 145 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2b1oA6 PRO 145 HG3 0.05 0.05 0.06 -0.04 2.03 2.14 2b1oA6 PRO 145 HD3 0.05 0.10 0.17 -0.04 3.65 3.92 2b1oA6 PRO 145 HB2 0.07 -0.07 -0.01 -0.04 2.28 2.22 2b1oA6 PRO 145 HG2 0.06 0.01 -0.00 -0.04 2.03 2.05 2b1oA6 PRO 145 HD2 0.05 0.12 0.37 -0.04 3.68 4.18 2b1oA6 PRO 146 HA 0.15 0.22 0.39 -0.51 4.44 4.69 2b1oA6 PRO 146 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 2b1oA6 PRO 146 HG3 0.20 0.08 0.09 -0.04 2.03 2.36 2b1oA6 PRO 146 HD3 0.19 0.18 0.23 -0.04 3.65 4.21 2b1oA6 PRO 146 HB2 0.08 -0.02 -0.13 -0.04 2.28 2.17 2b1oA6 PRO 146 HG2 0.12 -0.02 0.11 -0.04 2.03 2.20 2b1oA6 PRO 146 HD2 0.11 0.06 0.24 -0.04 3.68 4.06 2b1oA6 ASP 147 H 0.07 0.02 -0.14 -0.55 8.40 7.79 2b1oA6 ASP 147 HA 0.02 0.33 0.51 -0.75 4.63 4.73 2b1oA6 ASP 147 HB3 0.04 -0.04 -0.00 -0.04 2.70 2.66 2b1oA6 ASP 147 HB2 0.03 -0.08 0.12 -0.04 2.71 2.74 2b1oA6 SER 148 H 0.07 0.27 -0.83 -0.55 8.46 7.42 2b1oA6 SER 148 HA 0.06 0.02 0.61 -0.75 4.49 4.42 2b1oA6 SER 148 HB3 0.09 0.10 -0.14 -0.04 3.93 3.93 2b1oA6 SER 148 HB2 0.07 -0.06 0.01 -0.04 3.95 3.93 2b1oA6 GLU 149 H 0.09 0.12 0.15 -0.55 8.60 8.42 2b1oA6 GLU 149 HA 0.14 0.36 1.03 -0.75 4.29 5.06 2b1oA6 GLU 149 HB3 0.10 0.04 -0.22 -0.04 1.99 1.87 2b1oA6 GLU 149 HG3 0.26 -0.03 -0.19 -0.04 2.34 2.34 2b1oA6 GLU 149 HB2 0.20 -0.00 -0.06 -0.04 2.09 2.19 2b1oA6 GLU 149 HG2 0.12 -0.06 0.04 -0.04 2.34 2.40 2b1oA6 ILE 150 H 0.19 0.70 0.34 -0.55 8.25 8.92 2b1oA6 ILE 150 HA 0.08 0.09 0.89 -0.75 4.18 4.49 2b1oA6 ILE 150 HB 0.11 0.06 -0.07 -0.04 1.89 1.95 2b1oA6 ILE 150 HG13 0.11 -0.05 0.13 -0.04 1.21 1.35 2b1oA6 ILE 150 HG23 0.24 0.02 0.01 -0.04 0.93 1.15 2b1oA6 ILE 150 HD13 0.09 0.01 -0.03 -0.04 0.88 0.91 2b1oA6 ILE 150 HG12 0.14 0.03 -0.15 -0.04 1.49 1.47 2b1oA6 VAL 151 H 0.04 0.14 0.21 -0.55 8.24 8.08 2b1oA6 VAL 151 HA -0.71 0.11 0.69 -0.75 4.13 3.46 2b1oA6 VAL 151 HB -0.20 0.05 0.04 -0.04 2.12 1.97 2b1oA6 VAL 151 HG13 -0.22 0.01 0.03 -0.04 0.97 0.75 2b1oA6 VAL 151 HG23 0.13 -0.01 0.09 -0.04 0.95 1.12 2b1oA6 SER 152 H -0.21 0.44 0.41 -0.55 8.46 8.56 2b1oA6 SER 152 HA 0.08 0.16 0.75 -0.75 4.49 4.73 2b1oA6 SER 152 HB3 0.27 0.09 -0.11 -0.04 3.93 4.14 2b1oA6 SER 152 HB2 0.26 0.00 -0.19 -0.04 3.95 3.97 2b1oA6 HIS 153 H 0.17 0.44 0.16 -0.55 8.41 8.63 2b1oA6 HIS 153 HA 0.07 0.20 1.10 -0.75 4.63 5.25 2b1oA6 HIS 153 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 2b1oA6 HIS 153 HB3 0.03 -0.02 0.03 -0.04 3.20 3.19 2b1oA6 HIS 153 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 2b1oA6 HIS 153 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 2b1oA6 LEU 154 H -0.02 0.80 0.38 -0.55 8.37 8.99 2b1oA6 LEU 154 HA 0.06 0.24 0.96 -0.75 4.35 4.86 2b1oA6 LEU 154 HB3 0.17 -0.00 -0.07 -0.04 1.64 1.69 2b1oA6 LEU 154 HG 0.07 0.08 -0.18 -0.04 1.64 1.57 2b1oA6 LEU 154 HD13 0.37 -0.01 -0.22 -0.04 0.93 1.03 2b1oA6 LEU 154 HD23 0.01 -0.03 -0.36 -0.04 0.89 0.47 2b1oA6 LEU 154 HB2 0.24 -0.02 -0.18 -0.04 1.64 1.63 2b1oA6 THR 155 H 0.00 0.64 0.31 -0.55 8.28 8.69 2b1oA6 THR 155 HA -0.07 0.25 0.94 -0.75 4.39 4.76 2b1oA6 THR 155 HB 0.04 0.01 0.02 -0.04 4.32 4.35 2b1oA6 THR 155 HG23 -0.16 -0.00 -0.03 -0.04 1.22 0.99 2b1oA6 VAL 156 H -0.02 0.67 0.37 -0.55 8.24 8.72 2b1oA6 VAL 156 HA -0.08 0.30 1.10 -0.75 4.13 4.70 2b1oA6 VAL 156 HB -0.11 -0.19 0.14 -0.04 2.12 1.92 2b1oA6 VAL 156 HG13 -0.62 0.02 -0.12 -0.04 0.97 0.20 2b1oA6 VAL 156 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 2b1oA6 ARG 157 H -0.12 0.69 0.36 -0.55 8.46 8.84 2b1oA6 ARG 157 HA -0.08 0.11 0.80 -0.75 4.34 4.42 2b1oA6 ARG 157 HB3 -0.02 0.02 -0.10 -0.04 1.80 1.65 2b1oA6 ARG 157 HG3 -0.41 -0.10 -0.24 -0.04 1.67 0.88 2b1oA6 ARG 157 HD3 -0.13 -0.09 -0.09 -0.04 3.22 2.87 2b1oA6 ARG 157 HB2 0.06 -0.08 -0.24 -0.04 1.90 1.60 2b1oA6 ARG 157 HG2 -0.14 0.15 -0.14 -0.04 1.67 1.51 2b1oA6 ARG 157 HD2 -0.58 0.02 -0.05 -0.04 3.22 2.56 2b1oA6 GLN 158 H -0.11 0.45 0.11 -0.55 8.47 8.38 2b1oA6 GLN 158 HA -0.12 0.18 0.92 -0.75 4.36 4.59 2b1oA6 GLN 158 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 2b1oA6 GLN 158 HG3 -0.11 -0.07 -0.11 -0.04 2.39 2.06 2b1oA6 GLN 158 HE21 -0.05 -0.01 -0.11 -0.04 6.97 6.76 2b1oA6 GLN 158 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2b1oA6 GLN 158 HB2 -0.08 -0.01 0.13 -0.04 2.15 2.15 2b1oA6 GLN 158 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.22 2b1oA6 THR 159 H -0.14 0.69 0.34 -0.55 8.28 8.62 2b1oA6 THR 159 HA -0.16 0.11 0.60 -0.75 4.39 4.18 2b1oA6 THR 159 HB -0.04 -0.03 0.17 -0.04 4.32 4.38 2b1oA6 THR 159 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 2b1oA6 HIS 160 H -0.34 0.16 -0.37 -0.55 8.41 7.32 2b1oA6 HIS 160 HA -0.56 0.14 0.59 -0.75 4.63 4.05 2b1oA6 HIS 160 HB2 -0.14 -0.04 0.13 -0.04 3.26 3.18 2b1oA6 HIS 160 HB3 -0.18 0.04 -0.19 -0.04 3.20 2.83 2b1oA6 HIS 160 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2b1oA6 HIS 160 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.54 2b1oA6 THR 161 H -0.20 0.13 0.11 -0.55 8.28 7.78 2b1oA6 THR 161 HA -0.05 0.02 0.28 -0.75 4.39 3.89 2b1oA6 THR 161 HB -0.10 0.05 0.03 -0.04 4.32 4.26 2b1oA6 THR 161 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 2b1oA6 PRO 162 HA -0.04 0.05 0.31 -0.51 4.44 4.25 2b1oA6 PRO 162 HB3 -0.04 0.03 0.13 -0.04 2.02 2.10 2b1oA6 PRO 162 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 2b1oA6 PRO 162 HD3 -0.12 0.11 0.29 -0.04 3.65 3.88 2b1oA6 PRO 162 HB2 -0.02 0.04 0.16 -0.04 2.28 2.42 2b1oA6 PRO 162 HG2 -0.04 -0.02 0.06 -0.04 2.03 1.99 2b1oA6 PRO 162 HD2 -0.11 0.11 0.25 -0.04 3.68 3.89 2b1oA6 TYR 163 H -0.11 0.46 0.18 -0.55 8.29 8.27 2b1oA6 TYR 163 HA -0.06 0.21 0.26 -0.75 4.56 4.21 2b1oA6 TYR 163 HB3 -0.09 0.01 0.10 -0.04 2.98 2.95 2b1oA6 TYR 163 HD2 -0.06 -0.02 -0.09 -0.04 7.15 6.94 2b1oA6 TYR 163 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2b1oA6 TYR 163 HB2 -0.07 -0.09 -0.48 -0.04 3.06 2.38 2b1oA6 ASP 164 H -0.04 -0.04 -0.43 -0.55 8.40 7.35 2b1oA6 ASP 164 HA -0.15 0.10 0.43 -0.75 4.63 4.26 2b1oA6 ASP 164 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 2b1oA6 ASP 164 HB2 -0.03 0.00 -0.02 -0.04 2.71 2.63 2b1oA6 TYR 165 H -0.06 0.10 0.17 -0.55 8.29 7.95 2b1oA6 TYR 165 HA -0.04 0.10 0.78 -0.75 4.56 4.64 2b1oA6 TYR 165 HB3 -0.04 -0.01 0.03 -0.04 2.98 2.92 2b1oA6 TYR 165 HD2 -0.02 0.02 0.03 -0.04 7.15 7.14 2b1oA6 TYR 165 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2b1oA6 TYR 165 HB2 -0.03 0.00 0.06 -0.04 3.06 3.06 2b1oA6 VAL 166 H 0.06 0.59 0.39 -0.55 8.24 8.73 2b1oA6 VAL 166 HA -0.01 0.20 0.71 -0.75 4.13 4.27 2b1oA6 VAL 166 HB -0.16 -0.03 -0.10 -0.04 2.12 1.79 2b1oA6 VAL 166 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 2b1oA6 VAL 166 HG23 -0.13 0.03 -0.25 -0.04 0.95 0.56 2b1oA6 VAL 167 H -0.01 0.40 0.36 -0.55 8.24 8.43 2b1oA6 VAL 167 HA -0.07 0.13 0.65 -0.75 4.13 4.09 2b1oA6 VAL 167 HB -0.05 -0.07 -0.01 -0.04 2.12 1.94 2b1oA6 VAL 167 HG13 -0.15 0.02 -0.17 -0.04 0.97 0.63 2b1oA6 VAL 167 HG23 -0.04 -0.02 -0.28 -0.04 0.95 0.57 2b1oA6 ASN 168 H -0.11 0.22 0.08 -0.55 8.53 8.17 2b1oA6 ASN 168 HA -0.19 0.19 0.88 -0.75 4.76 4.88 2b1oA6 ASN 168 HB3 -0.23 0.04 0.10 -0.04 2.79 2.66 2b1oA6 ASN 168 HD21 -0.43 0.02 0.06 -0.04 7.03 6.63 2b1oA6 ASN 168 HD22 -0.99 -0.03 -0.01 -0.04 7.74 6.67 2b1oA6 ASN 168 HB2 -0.15 0.01 0.16 -0.04 2.88 2.85 2b1oA6 GLY 169 H -0.22 0.64 0.35 -0.55 8.43 8.66 2b1oA6 GLY 169 HA2 -0.04 0.15 0.65 -0.51 4.01 4.26 2b1oA6 GLY 169 HA3 -0.07 0.01 0.40 -0.51 4.01 3.84 2b1oA6 SER 170 H 0.17 0.72 0.26 -0.55 8.46 9.06 2b1oA6 SER 170 HA 0.29 0.15 1.13 -0.75 4.49 5.30 2b1oA6 SER 170 HB3 0.29 0.00 0.10 -0.04 3.93 4.28 2b1oA6 SER 170 HB2 0.23 -0.00 0.04 -0.04 3.95 4.17 2b1oA6 VAL 171 H 0.20 0.57 0.20 -0.55 8.24 8.66 2b1oA6 VAL 171 HA 0.11 0.12 0.82 -0.75 4.13 4.42 2b1oA6 VAL 171 HB 0.33 -0.02 -0.19 -0.04 2.12 2.20 2b1oA6 VAL 171 HG13 0.28 -0.01 -0.29 -0.04 0.97 0.90 2b1oA6 VAL 171 HG23 -0.47 0.01 -0.14 -0.04 0.95 0.31 2b1oA6 TYR 172 H -0.06 0.52 0.31 -0.55 8.29 8.50 2b1oA6 TYR 172 HA 0.05 0.33 1.04 -0.75 4.56 5.23 2b1oA6 TYR 172 HB3 -0.01 0.03 -0.06 -0.04 2.98 2.89 2b1oA6 TYR 172 HD2 0.01 -0.03 -0.33 -0.04 7.15 6.77 2b1oA6 TYR 172 HE2 0.06 0.00 -0.13 -0.04 6.85 6.74 2b1oA6 TYR 172 HB2 -0.11 0.05 0.06 -0.04 3.06 3.03 2b1oA6 PHE 173 H 0.28 0.51 0.30 -0.55 8.34 8.88 2b1oA6 PHE 173 HA 0.03 0.11 0.96 -0.75 4.62 4.97 2b1oA6 PHE 173 HB3 0.14 0.07 -0.04 -0.04 3.06 3.18 2b1oA6 PHE 173 HD2 0.16 0.03 -0.19 -0.04 7.28 7.24 2b1oA6 PHE 173 HE2 0.23 -0.03 -0.22 -0.04 7.38 7.32 2b1oA6 PHE 173 HZ 0.30 -0.03 -0.20 -0.04 7.32 7.35 2b1oA6 PHE 173 HB2 0.12 0.00 0.03 -0.04 3.15 3.26 2b1oA6 LYS 174 H 0.19 0.44 0.27 -0.55 8.42 8.76 2b1oA6 LYS 174 HA 0.12 0.26 0.79 -0.75 4.32 4.74 2b1oA6 LYS 174 HB3 0.03 0.07 -0.00 -0.04 1.79 1.85 2b1oA6 LYS 174 HG3 0.03 0.26 0.02 -0.04 1.46 1.73 2b1oA6 LYS 174 HD3 0.00 -0.12 -0.13 -0.04 1.68 1.40 2b1oA6 LYS 174 HE3 -0.03 0.00 -0.12 -0.04 2.99 2.80 2b1oA6 LYS 174 HB2 0.06 -0.07 -0.12 -0.04 1.87 1.70 2b1oA6 LYS 174 HG2 -0.00 -0.07 -0.26 -0.04 1.46 1.07 2b1oA6 LYS 174 HD2 0.01 0.19 -0.02 -0.04 1.69 1.83 2b1oA6 LYS 174 HE2 -0.02 -0.06 -0.16 -0.04 2.99 2.71 2b1oA6 TYR 175 H 0.04 0.61 0.28 -0.55 8.29 8.67 2b1oA6 TYR 175 HA -0.25 0.11 0.93 -0.75 4.56 4.60 2b1oA6 TYR 175 HB3 -0.71 0.05 0.04 -0.04 2.98 2.32 2b1oA6 TYR 175 HD2 -0.69 -0.07 -0.19 -0.04 7.15 6.16 2b1oA6 TYR 175 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.57 2b1oA6 TYR 175 HB2 -0.81 -0.03 -0.07 -0.04 3.06 2.10 2b1oA6 SER 176 H -0.89 0.64 0.16 -0.55 8.46 7.82 2b1oA6 SER 176 HA -0.10 0.19 0.78 -0.75 4.49 4.61 2b1oA6 SER 176 HB3 -0.14 -0.10 0.00 -0.04 3.93 3.65 2b1oA6 SER 176 HB2 -0.27 -0.02 0.03 -0.04 3.95 3.65 2b1oA6 PRO 177 HA 0.13 0.11 0.32 -0.51 4.44 4.48 2b1oA6 PRO 177 HB3 0.14 0.04 0.10 -0.04 2.02 2.25 2b1oA6 PRO 177 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 2b1oA6 PRO 177 HD3 0.04 0.13 -0.02 -0.04 3.65 3.76 2b1oA6 PRO 177 HB2 0.10 0.08 0.03 -0.04 2.28 2.45 2b1oA6 PRO 177 HG2 0.04 0.06 0.02 -0.04 2.03 2.11 2b1oA6 PRO 177 HD2 -0.01 0.14 0.18 -0.04 3.68 3.95 2b1oA6 THR 178 H -0.05 0.08 -0.37 -0.55 8.28 7.39 2b1oA6 THR 178 HA -0.00 0.07 0.32 -0.75 4.39 4.03 2b1oA6 THR 178 HB -0.08 -0.04 -0.01 -0.04 4.32 4.14 2b1oA6 THR 178 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 2b1oA6 THR 179 H -0.22 0.05 -0.17 -0.55 8.28 7.39 2b1oA6 THR 179 HA -1.93 0.19 0.50 -0.75 4.39 2.39 2b1oA6 THR 179 HB -0.40 -0.00 0.08 -0.04 4.32 3.96 2b1oA6 THR 179 HG23 -0.11 0.00 -0.19 -0.04 1.22 0.89 2b1oA6 GLY 180 H -0.20 0.13 -0.00 -0.55 8.43 7.80 2b1oA6 GLY 180 HA2 -0.18 0.03 0.30 -0.51 4.01 3.65 2b1oA6 GLY 180 HA3 0.18 0.06 0.55 -0.51 4.01 4.29 2b1oA6 GLN 181 H -0.35 0.20 0.11 -0.55 8.47 7.89 2b1oA6 GLN 181 HA -0.25 0.19 0.75 -0.75 4.36 4.30 2b1oA6 GLN 181 HB3 -0.21 -0.10 0.03 -0.04 2.02 1.70 2b1oA6 GLN 181 HG3 -0.19 0.28 0.10 -0.04 2.39 2.54 2b1oA6 GLN 181 HE21 -0.19 0.23 0.20 -0.04 6.97 7.17 2b1oA6 GLN 181 HE22 -0.21 0.08 0.24 -0.04 7.69 7.77 2b1oA6 GLN 181 HB2 -0.14 -0.06 0.01 -0.04 2.15 1.92 2b1oA6 GLN 181 HG2 -0.14 -0.06 -0.12 -0.04 2.40 2.04 2b1oA6 VAL 182 H -0.25 0.57 0.32 -0.55 8.24 8.34 2b1oA6 VAL 182 HA -0.22 0.15 0.89 -0.75 4.13 4.20 2b1oA6 VAL 182 HB -0.05 -0.01 0.00 -0.04 2.12 2.02 2b1oA6 VAL 182 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 2b1oA6 VAL 182 HG23 0.23 -0.01 -0.05 -0.04 0.95 1.08 2b1oA6 THR 183 H 0.10 0.82 0.17 -0.55 8.28 8.82 2b1oA6 THR 183 HA 0.20 0.07 0.75 -0.75 4.39 4.66 2b1oA6 THR 183 HB -0.01 0.01 -0.10 -0.04 4.32 4.17 2b1oA6 THR 183 HG23 -0.03 0.00 -0.16 -0.04 1.22 0.99 2b1oA6 VAL 184 H -0.04 0.13 0.07 -0.55 8.24 7.84 2b1oA6 VAL 184 HA -0.36 0.15 0.91 -0.75 4.13 4.08 2b1oA6 VAL 184 HB -1.61 -0.03 -0.02 -0.04 2.12 0.42 2b1oA6 VAL 184 HG13 -0.91 -0.02 -0.17 -0.04 0.97 -0.16 2b1oA6 VAL 184 HG23 -1.15 0.01 -0.08 -0.04 0.95 -0.32 2b1oA6 ILE 185 H -0.34 0.84 0.33 -0.55 8.25 8.53 2b1oA6 ILE 185 HA -0.22 0.10 0.78 -0.75 4.18 4.09 2b1oA6 ILE 185 HB -0.07 0.00 -0.07 -0.04 1.89 1.71 2b1oA6 ILE 185 HG13 -0.10 0.04 -0.67 -0.04 1.21 0.44 2b1oA6 ILE 185 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.51 2b1oA6 ILE 185 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.63 2b1oA6 ILE 185 HG12 -0.10 -0.00 -0.11 -0.04 1.49 1.23 2b1oA6 LYS 186 H -0.24 0.30 0.16 -0.55 8.42 8.10 2b1oA6 LYS 186 HA -0.23 0.08 0.81 -0.75 4.32 4.22 2b1oA6 LYS 186 HB3 -0.44 0.07 0.01 -0.04 1.79 1.39 2b1oA6 LYS 186 HG3 -0.88 0.10 -0.11 -0.04 1.46 0.54 2b1oA6 LYS 186 HD3 -0.57 -0.06 -0.52 -0.04 1.68 0.49 2b1oA6 LYS 186 HE3 -0.59 -0.10 -0.07 -0.04 2.99 2.19 2b1oA6 LYS 186 HB2 -0.39 0.01 0.02 -0.04 1.87 1.47 2b1oA6 LYS 186 HG2 -2.62 0.02 -0.08 -0.04 1.46 -1.26 2b1oA6 LYS 186 HD2 -0.86 -0.01 -0.24 -0.04 1.69 0.54 2b1oA6 LYS 186 HE2 -0.53 0.04 -0.06 -0.04 2.99 2.41 2b1oA6 LYS 187 H -0.02 0.17 0.26 -0.55 8.42 8.28 2b1oA6 LYS 187 HA -0.05 0.21 0.87 -0.75 4.32 4.60 2b1oA6 LYS 187 HB3 -0.07 -0.13 0.11 -0.04 1.79 1.65 2b1oA6 LYS 187 HG3 -0.07 0.09 0.08 -0.04 1.46 1.52 2b1oA6 LYS 187 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 2b1oA6 LYS 187 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.84 2b1oA6 LYS 187 HB2 -0.17 0.07 -0.09 -0.04 1.87 1.63 2b1oA6 LYS 187 HG2 -0.05 -0.10 0.05 -0.04 1.46 1.32 2b1oA6 LYS 187 HD2 -0.18 0.01 -0.04 -0.04 1.69 1.44 2b1oA6 LYS 187 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.85 2b1oA6 ASP 188 H -0.00 0.19 0.16 -0.55 8.40 8.19 2b1oA6 ASP 188 HA 0.04 0.19 0.31 -0.75 4.63 4.42 2b1oA6 ASP 188 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2b1oA6 ASP 188 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 2b1oA6 GLU 189 H 0.01 -0.10 -0.45 -0.55 8.60 7.51 2b1oA6 GLU 189 HA 0.02 0.15 0.62 -0.75 4.29 4.32 2b1oA6 GLU 189 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 2b1oA6 GLU 189 HG3 -0.01 -0.11 -0.02 -0.04 2.34 2.17 2b1oA6 GLU 189 HB2 0.00 -0.05 0.00 -0.04 2.09 2.00 2b1oA6 GLU 189 HG2 0.00 0.06 -0.05 -0.04 2.34 2.31 2b1oA6 THR 190 H 0.05 0.02 -0.03 -0.55 8.28 7.77 2b1oA6 THR 190 HA 0.13 0.11 0.70 -0.75 4.39 4.58 2b1oA6 THR 190 HB 0.35 0.04 0.05 -0.04 4.32 4.72 2b1oA6 THR 190 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 2b1oA6 PHE 191 H 0.21 0.15 0.33 -0.55 8.34 8.47 2b1oA6 PHE 191 HA 0.04 0.06 0.63 -0.75 4.62 4.60 2b1oA6 PHE 191 HB3 -0.02 0.02 0.03 -0.04 3.06 3.05 2b1oA6 PHE 191 HD2 0.01 0.10 -0.17 -0.04 7.28 7.18 2b1oA6 PHE 191 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.19 2b1oA6 PHE 191 HZ 0.07 -0.09 -0.29 -0.04 7.32 6.96 2b1oA6 PHE 191 HB2 0.01 -0.15 0.28 -0.04 3.15 3.25 2b1oA6 PRO 192 HA -0.09 0.23 0.59 -0.51 4.44 4.65 2b1oA6 PRO 192 HB3 -0.15 0.15 0.12 -0.04 2.02 2.10 2b1oA6 PRO 192 HG3 -0.28 0.06 -0.06 -0.04 2.03 1.71 2b1oA6 PRO 192 HD3 -0.45 0.13 0.16 -0.04 3.65 3.46 2b1oA6 PRO 192 HB2 -0.19 -0.26 0.11 -0.04 2.28 1.89 2b1oA6 PRO 192 HG2 -0.49 -0.07 -0.01 -0.04 2.03 1.42 2b1oA6 PRO 192 HD2 -1.97 0.09 0.10 -0.04 3.68 1.87 2b1oA6 LYS 193 H -0.07 0.15 0.14 -0.55 8.42 8.10 2b1oA6 LYS 193 HA 0.01 0.23 0.69 -0.75 4.32 4.49 2b1oA6 LYS 193 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 2b1oA6 LYS 193 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 2b1oA6 LYS 193 HD3 -0.02 0.01 0.04 -0.04 1.68 1.66 2b1oA6 LYS 193 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2b1oA6 LYS 193 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 2b1oA6 LYS 193 HG2 -0.02 -0.04 -0.10 -0.04 1.46 1.26 2b1oA6 LYS 193 HD2 -0.02 -0.00 0.09 -0.04 1.69 1.71 2b1oA6 LYS 193 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2b1oA6 ASN 194 H -0.11 0.03 -0.22 -0.55 8.53 7.68 2b1oA6 ASN 194 HA -0.02 0.13 0.42 -0.75 4.76 4.54 2b1oA6 ASN 194 HB3 -0.02 -0.11 0.01 -0.04 2.79 2.63 2b1oA6 ASN 194 HD21 -0.07 0.07 0.09 -0.04 7.03 7.09 2b1oA6 ASN 194 HD22 -0.06 0.08 0.07 -0.04 7.74 7.79 2b1oA6 ASN 194 HB2 -0.07 0.03 -0.02 -0.04 2.88 2.78 2b1oA6 MET 195 H -0.13 0.13 -0.04 -0.55 8.47 7.88 2b1oA6 MET 195 HA 0.07 0.26 0.78 -0.75 4.52 4.88 2b1oA6 MET 195 HB3 0.05 0.05 -0.20 -0.04 2.03 1.90 2b1oA6 MET 195 HG3 0.18 -0.01 -0.21 -0.04 2.56 2.48 2b1oA6 MET 195 HE3 0.22 0.01 -0.34 -0.04 2.10 1.94 2b1oA6 MET 195 HB2 -0.09 -0.09 -0.07 -0.04 2.15 1.86 2b1oA6 MET 195 HG2 0.16 -0.06 -0.21 -0.04 2.63 2.47 2b1oA6 THR 196 H 0.11 0.49 0.28 -0.55 8.28 8.62 2b1oA6 THR 196 HA 0.23 0.15 0.65 -0.75 4.39 4.66 2b1oA6 THR 196 HB 0.02 0.03 0.01 -0.04 4.32 4.34 2b1oA6 THR 196 HG23 0.06 0.02 -0.29 -0.04 1.22 0.97 2b1oA6 VAL 197 H -0.13 0.23 0.11 -0.55 8.24 7.90 2b1oA6 VAL 197 HA -0.29 0.29 0.94 -0.75 4.13 4.32 2b1oA6 VAL 197 HB -0.57 0.01 -0.08 -0.04 2.12 1.45 2b1oA6 VAL 197 HG13 -0.61 0.00 -0.26 -0.04 0.97 0.07 2b1oA6 VAL 197 HG23 -1.16 -0.01 -0.27 -0.04 0.95 -0.53 2b1oA6 THR 198 H -0.06 0.56 0.28 -0.55 8.28 8.51 2b1oA6 THR 198 HA -0.02 0.14 0.78 -0.75 4.39 4.54 2b1oA6 THR 198 HB 0.02 0.04 0.06 -0.04 4.32 4.40 2b1oA6 THR 198 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 2b1oA6 GLN 199 H 0.02 0.18 0.09 -0.55 8.47 8.21 2b1oA6 GLN 199 HA 0.06 0.13 0.67 -0.75 4.36 4.46 2b1oA6 GLN 199 HB3 -0.05 0.04 0.01 -0.04 2.02 1.97 2b1oA6 GLN 199 HG3 0.22 -0.05 0.01 -0.04 2.39 2.53 2b1oA6 GLN 199 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 2b1oA6 GLN 199 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 2b1oA6 GLN 199 HB2 -0.01 -0.03 0.17 -0.04 2.15 2.24 2b1oA6 GLN 199 HG2 -0.00 0.11 0.03 -0.04 2.40 2.50 2b1oA6 ASP 200 H -0.00 0.33 0.28 -0.55 8.40 8.46 2b1oA6 ASP 200 HA -0.03 0.10 0.61 -0.75 4.63 4.55 2b1oA6 ASP 200 HB3 -0.05 -0.04 -0.07 -0.04 2.70 2.51 2b1oA6 ASP 200 HB2 0.08 -0.02 -0.00 -0.04 2.71 2.73 2b1oA6 ASP 201 H -0.21 0.40 0.14 -0.55 8.40 8.18 2b1oA6 ASP 201 HA -0.23 0.20 0.63 -0.75 4.63 4.47 2b1oA6 ASP 201 HB3 -0.29 -0.10 0.10 -0.04 2.70 2.38 2b1oA6 ASP 201 HB2 -0.31 -0.09 -0.01 -0.04 2.71 2.26 2b1oA6 ASN 202 H -0.36 0.03 0.20 -0.55 8.53 7.86 2b1oA6 ASN 202 HA -0.34 0.30 0.56 -0.75 4.76 4.52 2b1oA6 ASN 202 HB3 -0.62 -0.01 0.19 -0.04 2.79 2.30 2b1oA6 ASN 202 HD21 -0.60 -0.06 -0.06 -0.04 7.03 6.27 2b1oA6 ASN 202 HD22 -0.17 0.33 -0.03 -0.04 7.74 7.83 2b1oA6 ASN 202 HB2 -0.66 -0.32 0.35 -0.04 2.88 2.21 2b1oA6 THR 203 H -0.33 -0.02 -0.15 -0.55 8.28 7.23 2b1oA6 THR 203 HA -0.31 0.18 0.63 -0.75 4.39 4.13 2b1oA6 THR 203 HB -0.03 0.08 0.24 -0.04 4.32 4.57 2b1oA6 THR 203 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.01 2b1oA6 SER 204 H -0.44 0.29 -0.19 -0.55 8.46 7.57 2b1oA6 SER 204 HA -0.16 0.31 0.98 -0.75 4.49 4.87 2b1oA6 SER 204 HB3 -0.31 -0.14 -0.00 -0.04 3.93 3.44 2b1oA6 SER 204 HB2 -0.34 -0.01 -0.12 -0.04 3.95 3.43 2b1oA6 PHE 205 H 0.19 0.78 0.31 -0.55 8.34 9.06 2b1oA6 PHE 205 HA 0.04 0.18 0.94 -0.75 4.62 5.02 2b1oA6 PHE 205 HB3 -0.01 -0.03 -0.15 -0.04 3.06 2.83 2b1oA6 PHE 205 HD2 0.18 0.06 -0.18 -0.04 7.28 7.29 2b1oA6 PHE 205 HE2 0.12 0.03 -0.17 -0.04 7.38 7.32 2b1oA6 PHE 205 HZ -0.01 -0.01 -0.31 -0.04 7.32 6.95 2b1oA6 PHE 205 HB2 0.39 0.07 0.06 -0.04 3.15 3.64 2b1oA6 ILE 206 H 0.21 0.51 0.27 -0.55 8.25 8.69 2b1oA6 ILE 206 HA 0.32 0.24 1.05 -0.75 4.18 5.04 2b1oA6 ILE 206 HB 0.26 -0.05 -0.12 -0.04 1.89 1.94 2b1oA6 ILE 206 HG13 0.11 0.14 -0.07 -0.04 1.21 1.35 2b1oA6 ILE 206 HG23 0.09 0.03 0.01 -0.04 0.93 1.02 2b1oA6 ILE 206 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 2b1oA6 ILE 206 HG12 0.08 -0.02 -0.16 -0.04 1.49 1.34 2b1oA6 PHE 207 H 0.43 0.75 0.32 -0.55 8.34 9.30 2b1oA6 PHE 207 HA 0.09 0.24 0.70 -0.75 4.62 4.90 2b1oA6 PHE 207 HB3 0.11 -0.05 -0.12 -0.04 3.06 2.96 2b1oA6 PHE 207 HD2 0.20 0.03 -0.22 -0.04 7.28 7.24 2b1oA6 PHE 207 HE2 0.25 0.02 -0.18 -0.04 7.38 7.42 2b1oA6 PHE 207 HZ 0.17 0.03 -0.20 -0.04 7.32 7.28 2b1oA6 PHE 207 HB2 0.09 0.07 0.04 -0.04 3.15 3.30 2b1oA6 ASN 208 H 0.11 0.72 0.36 -0.55 8.53 9.18 2b1oA6 ASN 208 HA 0.03 0.26 0.91 -0.75 4.76 5.20 2b1oA6 ASN 208 HB3 0.02 -0.00 -0.09 -0.04 2.79 2.68 2b1oA6 ASN 208 HD21 0.03 0.14 -0.13 -0.04 7.03 7.03 2b1oA6 ASN 208 HD22 0.04 -0.02 -0.26 -0.04 7.74 7.46 2b1oA6 ASN 208 HB2 0.04 -0.00 0.06 -0.04 2.88 2.93 2b1oA6 LEU 209 H 0.01 0.50 0.27 -0.55 8.37 8.61 2b1oA6 LEU 209 HA 0.07 0.31 1.08 -0.75 4.35 5.06 2b1oA6 LEU 209 HB3 0.22 -0.08 0.14 -0.04 1.64 1.88 2b1oA6 LEU 209 HG 0.09 0.23 -0.15 -0.04 1.64 1.77 2b1oA6 LEU 209 HD13 0.14 0.02 -0.19 -0.04 0.93 0.86 2b1oA6 LEU 209 HD23 0.10 -0.04 -0.14 -0.04 0.89 0.77 2b1oA6 LEU 209 HB2 0.22 0.02 -0.11 -0.04 1.64 1.73 2b1oA6 ASN 210 H 0.04 0.43 0.22 -0.55 8.53 8.67 2b1oA6 ASN 210 HA 0.03 0.04 0.76 -0.75 4.76 4.83 2b1oA6 ASN 210 HB3 0.01 -0.01 -0.15 -0.04 2.79 2.60 2b1oA6 ASN 210 HD21 0.02 -0.07 -0.15 -0.04 7.03 6.79 2b1oA6 ASN 210 HD22 0.02 0.07 -0.09 -0.04 7.74 7.70 2b1oA6 ASN 210 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 2b1oA6 SER 211 H 0.04 0.10 0.14 -0.55 8.46 8.19 2b1oA6 SER 211 HA 0.01 0.25 0.68 -0.75 4.49 4.68 2b1oA6 SER 211 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2b1oA6 SER 211 HB2 0.01 0.12 0.23 -0.04 3.95 4.26 2b1oA6 GLU 212 H 0.04 0.01 -0.08 -0.55 8.60 8.02 2b1oA6 GLU 212 HA 0.04 -0.03 0.21 -0.75 4.29 3.75 2b1oA6 GLU 212 HB3 0.03 -0.06 -0.03 -0.04 1.99 1.89 2b1oA6 GLU 212 HG3 0.01 0.19 -0.08 -0.04 2.34 2.41 2b1oA6 GLU 212 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 2b1oA6 GLU 212 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.01 2b1oA6 LYS 213 H 0.00 -0.04 -0.72 -0.55 8.42 7.11 2b1oA6 LYS 213 HA -0.00 0.09 0.10 -0.75 4.32 3.75 2b1oA6 LYS 213 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 2b1oA6 LYS 213 HG3 -0.02 -0.08 0.00 -0.04 1.46 1.33 2b1oA6 LYS 213 HD3 -0.01 0.02 0.03 -0.04 1.68 1.69 2b1oA6 LYS 213 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2b1oA6 LYS 213 HB2 -0.02 -0.10 0.05 -0.04 1.87 1.76 2b1oA6 LYS 213 HG2 -0.01 0.12 0.00 -0.04 1.46 1.54 2b1oA6 LYS 213 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2b1oA6 LYS 213 HE2 -0.00 0.15 0.02 -0.04 2.99 3.11