============================================================================= 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 15.573 -0.746 -12.554 -99.200 -91.000 PHE 10 1.000 18.537 5.226 -15.826 -99.200 -91.000 PHE 11 1.000 21.751 -5.158 -12.568 -99.200 -91.000 PHE 20 1.000 12.732 -2.772 -16.890 -99.200 -91.000 TYR 22 0.840 10.258 0.828 -11.907 -99.200 -91.000 PHE 30 1.000 12.642 -9.292 -9.747 -99.200 -91.000 TRP 36 1.040 19.938 -12.998 -9.557 -99.200 -91.000 TRP6 36 1.020 18.790 -14.894 -10.484 -99.200 -91.000 PHE 40 1.000 15.331 0.529 -7.877 -99.200 -91.000 TRP 54 1.040 9.138 -0.346 3.788 -99.200 -91.000 TRP6 54 1.020 8.855 1.905 3.012 -99.200 -91.000 HIS 56 0.900 11.935 -9.289 6.708 -99.200 -91.000 PHE 67 1.000 13.170 2.445 7.598 -99.200 -91.000 PHE 88 1.000 11.529 -3.340 -7.249 -99.200 -91.000 PHE 95 1.000 3.060 7.928 -0.853 -99.200 -91.000 TRP 97 1.040 0.317 7.916 5.720 -99.200 -91.000 TRP6 97 1.020 -1.557 6.614 6.457 -99.200 -91.000 TYR 114 0.840 -20.289 -11.275 -0.691 -99.200 -91.000 TYR 121 0.840 -11.277 13.894 8.157 -99.200 -91.000 PHE 134 1.000 -2.415 -8.622 -0.342 -99.200 -91.000 HIS 152 0.900 -19.017 4.244 7.311 -99.200 -91.000 HIS 159 0.900 -24.831 -12.179 -6.013 -99.200 -91.000 TYR 162 0.840 -27.783 -4.928 -5.589 -99.200 -91.000 TYR 164 0.840 -26.097 -0.414 2.787 -99.200 -91.000 TYR 171 0.840 -11.289 5.598 14.379 -99.200 -91.000 PHE 172 1.000 -7.051 2.020 6.767 -99.200 -91.000 TYR 174 0.840 3.830 6.758 7.495 -99.200 -91.000 PHE 190 1.000 -13.712 -4.108 11.994 -99.200 -91.000 PHE 204 1.000 -2.932 -2.637 7.631 -99.200 -91.000 PHE 206 1.000 -10.163 -4.560 5.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1oA4 SER 2 HA 0.03 -0.06 0.11 -0.75 4.49 3.82 2b1oA4 SER 2 HB3 0.07 -0.11 -0.03 -0.04 3.93 3.82 2b1oA4 SER 2 HB2 0.06 -0.00 -0.10 -0.04 3.95 3.86 2b1oA4 VAL 3 H 0.06 -0.00 -0.03 -0.55 8.24 7.73 2b1oA4 VAL 3 HA 0.05 -0.04 0.18 -0.75 4.13 3.57 2b1oA4 VAL 3 HB 0.08 -0.05 -0.13 -0.04 2.12 1.98 2b1oA4 VAL 3 HG13 0.07 0.11 -0.27 -0.04 0.97 0.83 2b1oA4 VAL 3 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.75 2b1oA4 ASP 4 H 0.04 0.06 0.05 -0.55 8.40 8.01 2b1oA4 ASP 4 HA 0.03 0.16 0.74 -0.75 4.63 4.80 2b1oA4 ASP 4 HB3 0.03 -0.09 -0.01 -0.04 2.70 2.59 2b1oA4 ASP 4 HB2 0.03 0.05 0.09 -0.04 2.71 2.83 2b1oA4 ALA 5 H 0.03 0.18 0.11 -0.55 8.40 8.17 2b1oA4 ALA 5 HA 0.04 0.11 0.32 -0.75 4.34 4.05 2b1oA4 ALA 5 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2b1oA4 ASN 6 H 0.03 -0.02 -0.51 -0.55 8.53 7.49 2b1oA4 ASN 6 HA 0.03 0.19 0.67 -0.75 4.76 4.90 2b1oA4 ASN 6 HB3 0.02 0.03 0.16 -0.04 2.79 2.96 2b1oA4 ASN 6 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 2b1oA4 ASN 6 HD22 0.02 0.03 -0.02 -0.04 7.74 7.72 2b1oA4 ASN 6 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 2b1oA4 LYS 7 H 0.04 0.53 -0.07 -0.55 8.42 8.37 2b1oA4 LYS 7 HA 0.06 0.13 0.75 -0.75 4.32 4.51 2b1oA4 LYS 7 HB3 0.06 0.11 0.22 -0.04 1.79 2.15 2b1oA4 LYS 7 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 2b1oA4 LYS 7 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 2b1oA4 LYS 7 HE3 0.06 0.20 0.06 -0.04 2.99 3.27 2b1oA4 LYS 7 HB2 0.05 -0.17 0.07 -0.04 1.87 1.78 2b1oA4 LYS 7 HG2 0.03 -0.14 -0.49 -0.04 1.46 0.82 2b1oA4 LYS 7 HD2 0.05 0.01 0.20 -0.04 1.69 1.91 2b1oA4 LYS 7 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 2b1oA4 VAL 8 H 0.11 0.51 0.31 -0.55 8.24 8.62 2b1oA4 VAL 8 HA 0.10 0.17 0.78 -0.75 4.13 4.43 2b1oA4 VAL 8 HB 0.25 0.01 -0.07 -0.04 2.12 2.26 2b1oA4 VAL 8 HG13 0.11 0.07 -0.01 -0.04 0.97 1.10 2b1oA4 VAL 8 HG23 0.15 0.01 -0.26 -0.04 0.95 0.82 2b1oA4 LYS 9 H 0.09 0.59 0.32 -0.55 8.42 8.86 2b1oA4 LYS 9 HA -0.13 0.10 0.91 -0.75 4.32 4.44 2b1oA4 LYS 9 HB3 -0.30 0.02 -0.00 -0.04 1.79 1.46 2b1oA4 LYS 9 HG3 -0.09 0.03 0.24 -0.04 1.46 1.60 2b1oA4 LYS 9 HD3 0.07 -0.06 -0.07 -0.04 1.68 1.58 2b1oA4 LYS 9 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2b1oA4 LYS 9 HB2 0.04 -0.05 -0.03 -0.04 1.87 1.79 2b1oA4 LYS 9 HG2 -0.15 0.07 0.07 -0.04 1.46 1.41 2b1oA4 LYS 9 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 2b1oA4 LYS 9 HE2 0.13 0.02 -0.04 -0.04 2.99 3.05 2b1oA4 PHE 10 H -0.60 0.64 0.28 -0.55 8.34 8.12 2b1oA4 PHE 10 HA -0.48 0.06 0.97 -0.75 4.62 4.42 2b1oA4 PHE 10 HB3 -0.21 -0.04 -0.21 -0.04 3.06 2.57 2b1oA4 PHE 10 HD2 -0.53 -0.05 -0.18 -0.04 7.28 6.47 2b1oA4 PHE 10 HE2 -0.34 0.00 -0.17 -0.04 7.38 6.84 2b1oA4 PHE 10 HZ -0.23 -0.02 -0.09 -0.04 7.32 6.95 2b1oA4 PHE 10 HB2 -0.49 0.02 -0.10 -0.04 3.15 2.54 2b1oA4 PHE 11 H -0.01 0.57 0.41 -0.55 8.34 8.75 2b1oA4 PHE 11 HA -0.31 0.18 1.07 -0.75 4.62 4.80 2b1oA4 PHE 11 HB3 -0.09 0.19 0.07 -0.04 3.06 3.19 2b1oA4 PHE 11 HD2 -0.08 0.07 -0.09 -0.04 7.28 7.14 2b1oA4 PHE 11 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.15 2b1oA4 PHE 11 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 2b1oA4 PHE 11 HB2 -0.07 -0.05 0.25 -0.04 3.15 3.23 2b1oA4 PHE 12 H 0.08 0.55 0.15 -0.55 8.34 8.57 2b1oA4 PHE 12 HA 0.17 0.01 0.51 -0.75 4.62 4.55 2b1oA4 PHE 12 HB3 0.03 -0.09 0.22 -0.04 3.06 3.17 2b1oA4 PHE 12 HD2 0.07 0.01 -0.13 -0.04 7.28 7.18 2b1oA4 PHE 12 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.26 2b1oA4 PHE 12 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 2b1oA4 PHE 12 HB2 0.18 0.11 0.04 -0.04 3.15 3.44 2b1oA4 GLY 13 H -0.00 0.42 -0.34 -0.55 8.43 7.95 2b1oA4 GLY 13 HA2 -0.28 -0.04 0.13 -0.51 4.01 3.31 2b1oA4 GLY 13 HA3 -0.15 0.05 0.11 -0.51 4.01 3.52 2b1oA4 LYS 14 H -0.11 0.11 0.04 -0.55 8.42 7.90 2b1oA4 LYS 14 HA -0.03 0.12 0.34 -0.75 4.32 4.00 2b1oA4 LYS 14 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.80 2b1oA4 LYS 14 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.35 2b1oA4 LYS 14 HD3 -0.04 0.04 -0.10 -0.04 1.68 1.54 2b1oA4 LYS 14 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2b1oA4 LYS 14 HB2 -0.04 0.08 0.09 -0.04 1.87 1.96 2b1oA4 LYS 14 HG2 -0.07 -0.01 0.05 -0.04 1.46 1.40 2b1oA4 LYS 14 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.56 2b1oA4 LYS 14 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2b1oA4 ASN 15 H -0.03 0.53 0.33 -0.55 8.53 8.80 2b1oA4 ASN 15 HA -0.06 -0.04 0.37 -0.75 4.76 4.28 2b1oA4 ASN 15 HB3 -0.06 0.13 0.10 -0.04 2.79 2.91 2b1oA4 ASN 15 HD21 -0.07 0.06 0.13 -0.04 7.03 7.11 2b1oA4 ASN 15 HD22 -0.05 -0.02 0.02 -0.04 7.74 7.65 2b1oA4 ASN 15 HB2 -0.04 -0.06 -0.13 -0.04 2.88 2.61 2b1oA4 CYS 16 H -0.08 0.06 -0.02 -0.55 8.50 7.90 2b1oA4 CYS 16 HA -0.30 0.01 0.29 -0.75 4.58 3.83 2b1oA4 CYS 16 HB3 -0.28 0.12 0.04 -0.04 2.97 2.81 2b1oA4 CYS 16 HB2 -0.34 -0.09 -0.14 -0.04 2.97 2.36 2b1oA4 THR 17 H -0.07 0.39 -0.13 -0.55 8.28 7.93 2b1oA4 THR 17 HA -0.07 0.16 0.60 -0.75 4.39 4.33 2b1oA4 THR 17 HB -0.08 -0.12 -0.21 -0.04 4.32 3.87 2b1oA4 THR 17 HG23 -0.05 -0.04 0.01 -0.04 1.22 1.10 2b1oA4 GLY 18 H -0.03 0.11 0.04 -0.55 8.43 8.00 2b1oA4 GLY 18 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 2b1oA4 GLY 18 HA3 -0.03 0.30 0.42 -0.51 4.01 4.19 2b1oA4 GLU 19 H 0.16 0.26 0.22 -0.55 8.60 8.70 2b1oA4 GLU 19 HA 0.07 0.17 0.81 -0.75 4.29 4.59 2b1oA4 GLU 19 HB3 0.09 0.02 0.13 -0.04 1.99 2.20 2b1oA4 GLU 19 HG3 0.30 -0.01 -0.03 -0.04 2.34 2.56 2b1oA4 GLU 19 HB2 0.16 -0.05 0.04 -0.04 2.09 2.21 2b1oA4 GLU 19 HG2 0.11 0.07 -0.12 -0.04 2.34 2.35 2b1oA4 SER 20 H 0.04 0.21 0.18 -0.55 8.46 8.34 2b1oA4 SER 20 HA -0.07 0.18 1.01 -0.75 4.49 4.85 2b1oA4 SER 20 HB3 0.24 0.04 -0.17 -0.04 3.93 4.00 2b1oA4 SER 20 HB2 0.15 0.03 0.02 -0.04 3.95 4.11 2b1oA4 PHE 21 H -0.58 0.62 0.43 -0.55 8.34 8.26 2b1oA4 PHE 21 HA -0.31 0.09 0.75 -0.75 4.62 4.40 2b1oA4 PHE 21 HB3 -0.66 -0.01 -0.10 -0.04 3.06 2.25 2b1oA4 PHE 21 HD2 -0.25 0.07 -0.07 -0.04 7.28 6.99 2b1oA4 PHE 21 HE2 0.03 -0.01 0.02 -0.04 7.38 7.38 2b1oA4 PHE 21 HZ 0.06 -0.02 0.02 -0.04 7.32 7.34 2b1oA4 PHE 21 HB2 -1.27 -0.01 -0.16 -0.04 3.15 1.66 2b1oA4 GLU 22 H -0.33 0.23 0.23 -0.55 8.60 8.19 2b1oA4 GLU 22 HA -0.15 0.15 1.04 -0.75 4.29 4.57 2b1oA4 GLU 22 HB3 -0.04 0.06 0.11 -0.04 1.99 2.07 2b1oA4 GLU 22 HG3 -0.14 0.09 -0.21 -0.04 2.34 2.04 2b1oA4 GLU 22 HB2 -0.12 -0.02 0.04 -0.04 2.09 1.95 2b1oA4 GLU 22 HG2 -0.06 0.00 -0.03 -0.04 2.34 2.21 2b1oA4 TYR 23 H 0.10 0.68 0.33 -0.55 8.29 8.86 2b1oA4 TYR 23 HA 0.15 0.11 0.84 -0.75 4.56 4.90 2b1oA4 TYR 23 HB3 0.13 0.08 -0.13 -0.04 2.98 3.03 2b1oA4 TYR 23 HD2 0.23 -0.03 -0.15 -0.04 7.15 7.17 2b1oA4 TYR 23 HE2 0.33 -0.01 -0.14 -0.04 6.85 6.98 2b1oA4 TYR 23 HB2 0.13 -0.05 -0.15 -0.04 3.06 2.95 2b1oA4 ASN 24 H 0.25 0.17 0.13 -0.55 8.53 8.53 2b1oA4 ASN 24 HA 0.09 0.07 0.75 -0.75 4.76 4.92 2b1oA4 ASN 24 HB3 0.06 0.10 0.04 -0.04 2.79 2.95 2b1oA4 ASN 24 HD21 0.06 0.05 -0.00 -0.04 7.03 7.09 2b1oA4 ASN 24 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 2b1oA4 ASN 24 HB2 0.10 0.02 0.03 -0.04 2.88 2.99 2b1oA4 LYS 25 H 0.05 0.13 0.19 -0.55 8.42 8.23 2b1oA4 LYS 25 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 2b1oA4 LYS 25 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 2b1oA4 LYS 25 HG3 -0.03 -0.09 -0.10 -0.04 1.46 1.20 2b1oA4 LYS 25 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 2b1oA4 LYS 25 HE3 0.01 -0.03 0.07 -0.04 2.99 3.00 2b1oA4 LYS 25 HB2 0.02 0.23 0.14 -0.04 1.87 2.22 2b1oA4 LYS 25 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 2b1oA4 LYS 25 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.52 2b1oA4 LYS 25 HE2 0.02 0.14 0.13 -0.04 2.99 3.24 2b1oA4 GLY 26 H -0.04 0.22 0.04 -0.55 8.43 8.10 2b1oA4 GLY 26 HA2 -0.07 0.07 0.44 -0.51 4.01 3.94 2b1oA4 GLY 26 HA3 -0.03 0.03 0.53 -0.51 4.01 4.04 2b1oA4 GLU 27 H -0.04 0.28 0.18 -0.55 8.60 8.48 2b1oA4 GLU 27 HA -0.00 0.12 0.85 -0.75 4.29 4.51 2b1oA4 GLU 27 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 2b1oA4 GLU 27 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2b1oA4 GLU 27 HB2 0.05 0.06 -0.27 -0.04 2.09 1.90 2b1oA4 GLU 27 HG2 0.09 -0.04 -0.21 -0.04 2.34 2.14 2b1oA4 THR 28 H -0.03 0.23 0.16 -0.55 8.28 8.10 2b1oA4 THR 28 HA -0.10 0.16 1.02 -0.75 4.39 4.72 2b1oA4 THR 28 HB -0.05 0.00 0.09 -0.04 4.32 4.32 2b1oA4 THR 28 HG23 -0.11 0.00 -0.19 -0.04 1.22 0.88 2b1oA4 VAL 29 H -0.19 0.77 0.36 -0.55 8.24 8.63 2b1oA4 VAL 29 HA -0.12 0.07 0.84 -0.75 4.13 4.17 2b1oA4 VAL 29 HB -0.09 0.02 -0.02 -0.04 2.12 1.99 2b1oA4 VAL 29 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 2b1oA4 VAL 29 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 2b1oA4 ARG 30 H -0.18 0.19 0.19 -0.55 8.46 8.12 2b1oA4 ARG 30 HA -0.33 0.18 1.01 -0.75 4.34 4.46 2b1oA4 ARG 30 HB3 -0.12 0.02 -0.01 -0.04 1.80 1.65 2b1oA4 ARG 30 HG3 -0.14 -0.03 -0.26 -0.04 1.67 1.20 2b1oA4 ARG 30 HD3 -0.14 -0.00 -0.09 -0.04 3.22 2.95 2b1oA4 ARG 30 HB2 -0.13 -0.02 0.04 -0.04 1.90 1.75 2b1oA4 ARG 30 HG2 -0.17 0.04 -0.19 -0.04 1.67 1.32 2b1oA4 ARG 30 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 2b1oA4 PHE 31 H -0.05 0.73 0.38 -0.55 8.34 8.84 2b1oA4 PHE 31 HA -0.04 0.05 0.85 -0.75 4.62 4.72 2b1oA4 PHE 31 HB3 0.10 -0.03 0.15 -0.04 3.06 3.25 2b1oA4 PHE 31 HD2 0.11 -0.15 -0.10 -0.04 7.28 7.10 2b1oA4 PHE 31 HE2 0.15 -0.05 -0.05 -0.04 7.38 7.40 2b1oA4 PHE 31 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 2b1oA4 PHE 31 HB2 -0.06 0.08 -0.09 -0.04 3.15 3.04 2b1oA4 ASN 32 H -0.02 0.16 0.06 -0.55 8.53 8.18 2b1oA4 ASN 32 HA 0.10 -0.02 0.29 -0.75 4.76 4.37 2b1oA4 ASN 32 HB3 -0.03 0.02 0.16 -0.04 2.79 2.90 2b1oA4 ASN 32 HD21 0.00 0.13 0.20 -0.04 7.03 7.32 2b1oA4 ASN 32 HD22 -0.05 0.01 0.09 -0.04 7.74 7.75 2b1oA4 ASN 32 HB2 -0.00 0.24 0.07 -0.04 2.88 3.15 2b1oA4 ASN 33 H 0.23 0.16 0.03 -0.55 8.53 8.40 2b1oA4 ASN 33 HA -0.02 0.18 0.50 -0.75 4.76 4.67 2b1oA4 ASN 33 HB3 0.21 -0.06 0.13 -0.04 2.79 3.04 2b1oA4 ASN 33 HD21 0.30 0.01 0.03 -0.04 7.03 7.32 2b1oA4 ASN 33 HD22 0.25 0.04 0.02 -0.04 7.74 8.01 2b1oA4 ASN 33 HB2 0.22 0.01 0.12 -0.04 2.88 3.19 2b1oA4 GLY 34 H -0.08 0.64 -0.00 -0.55 8.43 8.44 2b1oA4 GLY 34 HA2 -0.10 0.07 0.28 -0.51 4.01 3.75 2b1oA4 GLY 34 HA3 -0.18 0.13 0.45 -0.51 4.01 3.90 2b1oA4 ASP 35 H -0.10 -0.01 -0.28 -0.55 8.40 7.47 2b1oA4 ASP 35 HA -0.08 -0.12 0.27 -0.75 4.63 3.94 2b1oA4 ASP 35 HB3 -0.08 0.13 0.11 -0.04 2.70 2.82 2b1oA4 ASP 35 HB2 -0.08 -0.02 -0.07 -0.04 2.71 2.50 2b1oA4 LYS 36 H -0.18 -0.19 -0.06 -0.55 8.42 7.42 2b1oA4 LYS 36 HA -0.15 0.18 0.62 -0.75 4.32 4.20 2b1oA4 LYS 36 HB3 -0.39 0.24 -0.22 -0.04 1.79 1.38 2b1oA4 LYS 36 HG3 -2.27 -0.10 -0.09 -0.04 1.46 -1.04 2b1oA4 LYS 36 HD3 -1.14 -0.04 -0.06 -0.04 1.68 0.39 2b1oA4 LYS 36 HE3 -0.41 0.15 -0.19 -0.04 2.99 2.50 2b1oA4 LYS 36 HB2 -0.60 0.01 -0.03 -0.04 1.87 1.21 2b1oA4 LYS 36 HG2 -0.75 -0.09 -0.41 -0.04 1.46 0.16 2b1oA4 LYS 36 HD2 -1.76 0.05 -0.01 -0.04 1.69 -0.06 2b1oA4 LYS 36 HE2 -0.33 -0.02 -0.06 -0.04 2.99 2.54 2b1oA4 TRP 37 H -0.27 0.11 0.03 -0.55 7.97 7.29 2b1oA4 TRP 37 HA -0.04 0.20 0.73 -0.75 4.62 4.75 2b1oA4 TRP 37 HB3 -0.12 0.06 0.11 -0.04 3.23 3.24 2b1oA4 TRP 37 HD1 0.02 0.12 -0.25 -0.04 7.22 7.07 2b1oA4 TRP 37 HE1 0.03 0.04 -0.08 -0.04 10.20 10.15 2b1oA4 TRP 37 HE3 0.13 -0.05 -0.00 -0.04 7.59 7.62 2b1oA4 TRP 37 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.41 2b1oA4 TRP 37 HZ3 0.06 -0.01 0.01 -0.04 7.13 7.14 2b1oA4 TRP 37 HH2 0.03 0.00 -0.01 -0.04 7.19 7.18 2b1oA4 TRP 37 HB2 0.02 0.01 0.02 -0.04 3.23 3.23 2b1oA4 ASN 38 H 0.02 0.02 -0.12 -0.55 8.53 7.90 2b1oA4 ASN 38 HA -0.12 0.12 0.37 -0.75 4.76 4.38 2b1oA4 ASN 38 HB3 0.19 0.25 -0.09 -0.04 2.79 3.10 2b1oA4 ASN 38 HD21 0.18 0.00 -0.09 -0.04 7.03 7.08 2b1oA4 ASN 38 HD22 -0.03 -0.07 -0.07 -0.04 7.74 7.53 2b1oA4 ASN 38 HB2 0.06 0.05 -0.12 -0.04 2.88 2.83 2b1oA4 ASP 39 H -0.01 -0.03 -0.26 -0.55 8.40 7.55 2b1oA4 ASP 39 HA -0.12 0.16 0.16 -0.75 4.63 4.07 2b1oA4 ASP 39 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.63 2b1oA4 ASP 39 HB2 -0.01 0.01 -0.18 -0.04 2.71 2.49 2b1oA4 LYS 40 H 0.04 0.01 -0.29 -0.55 8.42 7.62 2b1oA4 LYS 40 HA 0.24 -0.02 0.11 -0.75 4.32 3.90 2b1oA4 LYS 40 HB3 -0.25 0.03 -0.00 -0.04 1.79 1.53 2b1oA4 LYS 40 HG3 -0.39 0.06 0.01 -0.04 1.46 1.10 2b1oA4 LYS 40 HD3 -1.22 -0.02 -0.00 -0.04 1.68 0.39 2b1oA4 LYS 40 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.79 2b1oA4 LYS 40 HB2 -0.36 0.18 -0.37 -0.04 1.87 1.28 2b1oA4 LYS 40 HG2 -0.52 -0.07 0.01 -0.04 1.46 0.84 2b1oA4 LYS 40 HD2 -0.22 -0.04 0.02 -0.04 1.69 1.41 2b1oA4 LYS 40 HE2 -0.19 0.05 -0.03 -0.04 2.99 2.78 2b1oA4 PHE 41 H 0.18 0.03 -0.66 -0.55 8.34 7.33 2b1oA4 PHE 41 HA -0.00 0.10 0.57 -0.75 4.62 4.54 2b1oA4 PHE 41 HB3 -0.12 -0.09 -0.29 -0.04 3.06 2.52 2b1oA4 PHE 41 HD2 -0.62 0.05 -0.31 -0.04 7.28 6.36 2b1oA4 PHE 41 HE2 -0.60 -0.01 -0.17 -0.04 7.38 6.56 2b1oA4 PHE 41 HZ -0.11 -0.01 -0.18 -0.04 7.32 6.98 2b1oA4 PHE 41 HB2 -0.26 0.14 -0.25 -0.04 3.15 2.74 2b1oA4 MET 42 H 0.05 0.25 0.03 -0.55 8.47 8.25 2b1oA4 MET 42 HA 0.03 0.07 0.69 -0.75 4.52 4.55 2b1oA4 MET 42 HB3 -0.05 -0.04 -0.09 -0.04 2.03 1.80 2b1oA4 MET 42 HG3 -0.20 0.02 -0.40 -0.04 2.56 1.93 2b1oA4 MET 42 HE3 -0.05 0.01 0.02 -0.04 2.10 2.05 2b1oA4 MET 42 HB2 -0.05 -0.00 -0.05 -0.04 2.15 2.01 2b1oA4 MET 42 HG2 -0.02 0.18 -0.27 -0.04 2.63 2.48 2b1oA4 SER 43 H 0.05 0.50 0.22 -0.55 8.46 8.68 2b1oA4 SER 43 HA 0.03 0.22 0.78 -0.75 4.49 4.76 2b1oA4 SER 43 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2b1oA4 SER 43 HB2 0.03 0.09 0.23 -0.04 3.95 4.25 2b1oA4 CYS 44 H 0.04 0.47 0.30 -0.55 8.50 8.76 2b1oA4 CYS 44 HA 0.07 0.14 0.87 -0.75 4.58 4.91 2b1oA4 CYS 44 HB3 -0.14 0.17 0.14 -0.04 2.97 3.10 2b1oA4 CYS 44 HB2 -0.09 -0.03 -0.05 -0.04 2.97 2.76 2b1oA4 LEU 45 H 0.08 0.74 0.39 -0.55 8.37 9.04 2b1oA4 LEU 45 HA 0.09 0.16 1.08 -0.75 4.35 4.92 2b1oA4 LEU 45 HB3 0.17 -0.13 -0.25 -0.04 1.64 1.39 2b1oA4 LEU 45 HG 0.12 -0.04 -0.15 -0.04 1.64 1.53 2b1oA4 LEU 45 HD13 0.19 -0.06 -0.12 -0.04 0.93 0.90 2b1oA4 LEU 45 HD23 0.08 0.01 -0.51 -0.04 0.89 0.42 2b1oA4 LEU 45 HB2 0.09 0.07 0.15 -0.04 1.64 1.91 2b1oA4 VAL 46 H 0.08 0.63 0.35 -0.55 8.24 8.75 2b1oA4 VAL 46 HA 0.09 0.05 0.86 -0.75 4.13 4.37 2b1oA4 VAL 46 HB 0.08 0.01 -0.04 -0.04 2.12 2.12 2b1oA4 VAL 46 HG13 0.08 0.05 -0.20 -0.04 0.97 0.85 2b1oA4 VAL 46 HG23 0.10 -0.02 -0.25 -0.04 0.95 0.74 2b1oA4 GLY 47 H 0.07 0.19 0.19 -0.55 8.43 8.33 2b1oA4 GLY 47 HA2 0.05 0.25 0.22 -0.51 4.01 4.02 2b1oA4 GLY 47 HA3 0.05 0.04 0.41 -0.51 4.01 4.00 2b1oA4 SER 48 H 0.05 -0.04 0.33 -0.55 8.46 8.25 2b1oA4 SER 48 HA 0.05 0.10 0.26 -0.75 4.49 4.14 2b1oA4 SER 48 HB3 0.04 0.22 0.21 -0.04 3.93 4.36 2b1oA4 SER 48 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 2b1oA4 ASN 49 H 0.04 0.34 0.36 -0.55 8.53 8.73 2b1oA4 ASN 49 HA 0.05 0.17 0.85 -0.75 4.76 5.08 2b1oA4 ASN 49 HB3 0.03 0.02 0.20 -0.04 2.79 2.99 2b1oA4 ASN 49 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 2b1oA4 ASN 49 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 2b1oA4 ASN 49 HB2 0.03 -0.02 -0.01 -0.04 2.88 2.84 2b1oA4 VAL 50 H 0.06 0.45 0.08 -0.55 8.24 8.28 2b1oA4 VAL 50 HA 0.04 -0.03 0.80 -0.75 4.13 4.18 2b1oA4 VAL 50 HB 0.02 0.10 0.01 -0.04 2.12 2.20 2b1oA4 VAL 50 HG13 0.03 0.05 -0.24 -0.04 0.97 0.77 2b1oA4 VAL 50 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 2b1oA4 ARG 51 H 0.01 0.72 0.12 -0.55 8.46 8.75 2b1oA4 ARG 51 HA 0.11 0.27 0.66 -0.75 4.34 4.62 2b1oA4 ARG 51 HB3 0.22 -0.06 -0.25 -0.04 1.80 1.67 2b1oA4 ARG 51 HG3 0.18 -0.08 -0.12 -0.04 1.67 1.61 2b1oA4 ARG 51 HD3 0.25 -0.06 -0.18 -0.04 3.22 3.19 2b1oA4 ARG 51 HB2 0.26 0.02 -0.23 -0.04 1.90 1.90 2b1oA4 ARG 51 HG2 0.19 0.16 -0.10 -0.04 1.67 1.88 2b1oA4 ARG 51 HD2 0.47 -0.03 -0.23 -0.04 3.22 3.40 2b1oA4 CYS 52 H 0.11 0.55 0.12 -0.55 8.50 8.73 2b1oA4 CYS 52 HA 0.04 0.24 1.02 -0.75 4.58 5.13 2b1oA4 CYS 52 HB3 0.12 -0.04 -0.08 -0.04 2.97 2.93 2b1oA4 CYS 52 HB2 0.11 0.01 -0.00 -0.04 2.97 3.05 2b1oA4 ASN 53 H 0.09 0.72 0.31 -0.55 8.53 9.10 2b1oA4 ASN 53 HA 0.43 0.14 0.90 -0.75 4.76 5.48 2b1oA4 ASN 53 HB3 0.37 -0.00 -0.06 -0.04 2.79 3.06 2b1oA4 ASN 53 HD21 0.58 0.08 -0.11 -0.04 7.03 7.54 2b1oA4 ASN 53 HD22 0.19 0.00 -0.08 -0.04 7.74 7.81 2b1oA4 ASN 53 HB2 0.12 0.05 0.04 -0.04 2.88 3.05 2b1oA4 ILE 54 H 0.20 0.62 0.33 -0.55 8.25 8.85 2b1oA4 ILE 54 HA 0.21 0.25 1.07 -0.75 4.18 4.96 2b1oA4 ILE 54 HB -0.10 0.02 -0.01 -0.04 1.89 1.76 2b1oA4 ILE 54 HG13 -0.19 -0.07 0.09 -0.04 1.21 1.00 2b1oA4 ILE 54 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.52 2b1oA4 ILE 54 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.60 2b1oA4 ILE 54 HG12 -0.04 -0.01 -0.18 -0.04 1.49 1.22 2b1oA4 TRP 55 H 0.31 0.71 0.27 -0.55 7.97 8.71 2b1oA4 TRP 55 HA 0.10 0.18 1.01 -0.75 4.62 5.16 2b1oA4 TRP 55 HB3 0.05 -0.08 -0.13 -0.04 3.23 3.03 2b1oA4 TRP 55 HD1 0.05 0.00 -0.01 -0.04 7.22 7.22 2b1oA4 TRP 55 HE1 -0.05 0.23 0.00 -0.04 10.20 10.34 2b1oA4 TRP 55 HE3 0.09 -0.12 -0.51 -0.04 7.59 7.00 2b1oA4 TRP 55 HZ2 0.15 0.07 -0.13 -0.04 7.44 7.49 2b1oA4 TRP 55 HZ3 0.16 -0.13 0.01 -0.04 7.13 7.14 2b1oA4 TRP 55 HH2 0.25 -0.01 -0.10 -0.04 7.19 7.29 2b1oA4 TRP 55 HB2 0.03 0.01 -0.03 -0.04 3.23 3.20 2b1oA4 GLU 56 H 0.03 0.78 0.24 -0.55 8.60 9.10 2b1oA4 GLU 56 HA 0.06 -0.37 0.63 -0.75 4.29 3.85 2b1oA4 GLU 56 HB3 0.08 -0.11 0.32 -0.04 1.99 2.23 2b1oA4 GLU 56 HG3 0.06 0.02 -0.21 -0.04 2.34 2.17 2b1oA4 GLU 56 HB2 0.01 0.04 -0.20 -0.04 2.09 1.90 2b1oA4 GLU 56 HG2 0.05 0.08 0.03 -0.04 2.34 2.45 2b1oA4 HIS 57 H 0.22 0.27 0.13 -0.55 8.41 8.49 2b1oA4 HIS 57 HA 0.06 0.17 0.82 -0.75 4.63 4.93 2b1oA4 HIS 57 HB2 0.04 0.02 -0.02 -0.04 3.26 3.26 2b1oA4 HIS 57 HB3 0.07 -0.09 0.22 -0.04 3.20 3.35 2b1oA4 HIS 57 HD2 0.02 0.06 0.01 -0.04 6.97 7.01 2b1oA4 HIS 57 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 2b1oA4 ASN 58 H 0.24 0.23 0.11 -0.55 8.53 8.56 2b1oA4 ASN 58 HA 0.14 0.19 0.60 -0.75 4.76 4.95 2b1oA4 ASN 58 HB3 0.03 0.01 0.22 -0.04 2.79 3.01 2b1oA4 ASN 58 HD21 0.01 0.04 -0.09 -0.04 7.03 6.94 2b1oA4 ASN 58 HD22 -0.07 0.04 -0.10 -0.04 7.74 7.57 2b1oA4 ASN 58 HB2 0.06 0.05 0.12 -0.04 2.88 3.07 2b1oA4 GLU 59 H 0.07 0.21 -0.79 -0.55 8.60 7.55 2b1oA4 GLU 59 HA -0.06 0.10 0.38 -0.75 4.29 3.95 2b1oA4 GLU 59 HB3 -0.84 0.06 0.05 -0.04 1.99 1.22 2b1oA4 GLU 59 HG3 -0.15 0.10 0.01 -0.04 2.34 2.25 2b1oA4 GLU 59 HB2 -0.24 -0.11 0.03 -0.04 2.09 1.74 2b1oA4 GLU 59 HG2 -0.31 -0.05 0.11 -0.04 2.34 2.06 2b1oA4 ILE 60 H -0.07 0.13 0.05 -0.55 8.25 7.81 2b1oA4 ILE 60 HA -0.03 0.25 0.59 -0.75 4.18 4.23 2b1oA4 ILE 60 HB -0.02 -0.01 0.08 -0.04 1.89 1.89 2b1oA4 ILE 60 HG13 0.00 0.06 -0.05 -0.04 1.21 1.19 2b1oA4 ILE 60 HG23 -0.01 0.03 0.01 -0.04 0.93 0.92 2b1oA4 ILE 60 HD13 0.02 0.07 -0.35 -0.04 0.88 0.58 2b1oA4 ILE 60 HG12 -0.01 -0.12 -0.02 -0.04 1.49 1.30 2b1oA4 ASP 61 H -0.07 0.08 -0.32 -0.55 8.40 7.55 2b1oA4 ASP 61 HA -0.07 0.02 0.27 -0.75 4.63 4.09 2b1oA4 ASP 61 HB3 -0.06 0.03 0.14 -0.04 2.70 2.77 2b1oA4 ASP 61 HB2 -0.06 0.09 -0.07 -0.04 2.71 2.64 2b1oA4 THR 62 H -0.08 -0.13 -0.16 -0.55 8.28 7.36 2b1oA4 THR 62 HA -0.04 0.19 0.42 -0.75 4.39 4.21 2b1oA4 THR 62 HB -0.04 0.09 0.07 -0.04 4.32 4.40 2b1oA4 THR 62 HG23 -0.07 -0.01 -0.06 -0.04 1.22 1.04 2b1oA4 PRO 63 HA -0.02 0.16 0.50 -0.51 4.44 4.57 2b1oA4 PRO 63 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 2b1oA4 PRO 63 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2b1oA4 PRO 63 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 2b1oA4 PRO 63 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 2b1oA4 PRO 63 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.00 2b1oA4 PRO 63 HD2 -0.02 0.05 0.14 -0.04 3.68 3.80 2b1oA4 THR 64 H -0.04 -0.07 -0.76 -0.55 8.28 6.86 2b1oA4 THR 64 HA -0.01 0.24 0.59 -0.75 4.39 4.46 2b1oA4 THR 64 HB 0.00 0.07 -0.13 -0.04 4.32 4.22 2b1oA4 THR 64 HG23 -0.00 -0.04 -0.02 -0.04 1.22 1.12 2b1oA4 PRO 65 HA -0.10 -0.12 0.55 -0.51 4.44 4.27 2b1oA4 PRO 65 HB3 -0.04 -0.07 0.04 -0.04 2.02 1.91 2b1oA4 PRO 65 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.03 2b1oA4 PRO 65 HD3 -0.02 0.25 -0.20 -0.04 3.65 3.63 2b1oA4 PRO 65 HB2 0.02 0.10 -0.06 -0.04 2.28 2.29 2b1oA4 PRO 65 HG2 0.02 0.07 0.03 -0.04 2.03 2.10 2b1oA4 PRO 65 HD2 -0.01 0.15 -0.02 -0.04 3.68 3.76 2b1oA4 GLY 66 H -0.02 -0.02 0.11 -0.55 8.43 7.96 2b1oA4 GLY 66 HA2 0.09 0.16 0.48 -0.51 4.01 4.24 2b1oA4 GLY 66 HA3 0.16 -0.16 0.42 -0.51 4.01 3.93 2b1oA4 LYS 67 H 0.09 -0.02 0.21 -0.55 8.42 8.15 2b1oA4 LYS 67 HA -0.00 0.22 0.85 -0.75 4.32 4.63 2b1oA4 LYS 67 HB3 -0.10 0.11 0.06 -0.04 1.79 1.82 2b1oA4 LYS 67 HG3 -0.03 0.17 -0.04 -0.04 1.46 1.52 2b1oA4 LYS 67 HD3 -0.03 0.08 0.04 -0.04 1.68 1.74 2b1oA4 LYS 67 HE3 -0.05 0.26 0.03 -0.04 2.99 3.19 2b1oA4 LYS 67 HB2 -0.02 -0.21 0.06 -0.04 1.87 1.66 2b1oA4 LYS 67 HG2 0.00 -0.09 -0.42 -0.04 1.46 0.91 2b1oA4 LYS 67 HD2 -0.11 -0.06 0.13 -0.04 1.69 1.61 2b1oA4 LYS 67 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.83 2b1oA4 PHE 68 H -0.33 0.32 0.22 -0.55 8.34 7.99 2b1oA4 PHE 68 HA -0.81 0.19 0.92 -0.75 4.62 4.17 2b1oA4 PHE 68 HB3 -0.53 -0.07 -0.14 -0.04 3.06 2.28 2b1oA4 PHE 68 HD2 -0.25 -0.03 -0.18 -0.04 7.28 6.79 2b1oA4 PHE 68 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 2b1oA4 PHE 68 HZ -0.04 0.09 0.10 -0.04 7.32 7.42 2b1oA4 PHE 68 HB2 -1.66 0.10 0.09 -0.04 3.15 1.64 2b1oA4 GLN 69 H -0.79 0.72 0.40 -0.55 8.47 8.26 2b1oA4 GLN 69 HA -0.44 0.11 0.48 -0.75 4.36 3.76 2b1oA4 GLN 69 HB3 -0.20 -0.04 -0.08 -0.04 2.02 1.66 2b1oA4 GLN 69 HG3 -0.22 0.06 0.13 -0.04 2.39 2.32 2b1oA4 GLN 69 HE21 -0.06 -0.03 -0.08 -0.04 6.97 6.76 2b1oA4 GLN 69 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.51 2b1oA4 GLN 69 HB2 -0.34 0.06 -0.26 -0.04 2.15 1.57 2b1oA4 GLN 69 HG2 -0.11 -0.03 -0.07 -0.04 2.40 2.16 2b1oA4 GLU 70 H -0.07 0.21 0.07 -0.55 8.60 8.26 2b1oA4 GLU 70 HA 0.16 0.20 0.95 -0.75 4.29 4.84 2b1oA4 GLU 70 HB3 0.22 0.07 -0.04 -0.04 1.99 2.20 2b1oA4 GLU 70 HG3 0.24 -0.05 -0.51 -0.04 2.34 1.98 2b1oA4 GLU 70 HB2 0.13 -0.04 0.10 -0.04 2.09 2.24 2b1oA4 GLU 70 HG2 0.54 0.05 -0.08 -0.04 2.34 2.81 2b1oA4 LEU 71 H 0.11 0.56 0.19 -0.55 8.37 8.68 2b1oA4 LEU 71 HA 0.06 -0.05 0.59 -0.75 4.35 4.20 2b1oA4 LEU 71 HB3 0.09 0.06 -0.05 -0.04 1.64 1.70 2b1oA4 LEU 71 HG 0.09 -0.03 -0.06 -0.04 1.64 1.60 2b1oA4 LEU 71 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.79 2b1oA4 LEU 71 HD23 0.18 -0.01 -0.17 -0.04 0.89 0.86 2b1oA4 LEU 71 HB2 0.11 -0.03 0.16 -0.04 1.64 1.84 2b1oA4 ALA 72 H 0.06 0.06 0.18 -0.55 8.40 8.16 2b1oA4 ALA 72 HA 0.09 0.07 0.26 -0.75 4.34 4.00 2b1oA4 ALA 72 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 2b1oA4 GLN 73 H 0.08 0.09 0.11 -0.55 8.47 8.20 2b1oA4 GLN 73 HA 0.08 0.22 0.23 -0.75 4.36 4.14 2b1oA4 GLN 73 HB3 0.06 0.17 -0.02 -0.04 2.02 2.19 2b1oA4 GLN 73 HG3 0.07 0.01 0.04 -0.04 2.39 2.47 2b1oA4 GLN 73 HE21 0.14 0.00 -0.21 -0.04 6.97 6.86 2b1oA4 GLN 73 HE22 0.13 -0.16 -0.69 -0.04 7.69 6.93 2b1oA4 GLN 73 HB2 0.06 -0.08 0.14 -0.04 2.15 2.23 2b1oA4 GLN 73 HG2 0.09 -0.03 0.04 -0.04 2.40 2.45 2b1oA4 GLY 74 H 0.06 0.02 -0.38 -0.55 8.43 7.58 2b1oA4 GLY 74 HA2 0.06 0.08 -0.11 -0.51 4.01 3.53 2b1oA4 GLY 74 HA3 0.05 0.18 0.29 -0.51 4.01 4.01 2b1oA4 SER 75 H 0.05 0.57 0.28 -0.55 8.46 8.82 2b1oA4 SER 75 HA 0.04 0.07 0.45 -0.75 4.49 4.29 2b1oA4 SER 75 HB3 0.04 -0.07 -0.14 -0.04 3.93 3.71 2b1oA4 SER 75 HB2 0.04 -0.04 -0.40 -0.04 3.95 3.52 2b1oA4 THR 76 H 0.03 0.20 0.11 -0.55 8.28 8.07 2b1oA4 THR 76 HA 0.06 0.14 0.91 -0.75 4.39 4.75 2b1oA4 THR 76 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 2b1oA4 THR 76 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.98 2b1oA4 ASN 77 H 0.05 0.62 0.24 -0.55 8.53 8.90 2b1oA4 ASN 77 HA 0.02 0.09 0.74 -0.75 4.76 4.85 2b1oA4 ASN 77 HB3 0.03 -0.10 0.03 -0.04 2.79 2.71 2b1oA4 ASN 77 HD21 0.07 0.18 0.01 -0.04 7.03 7.24 2b1oA4 ASN 77 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 2b1oA4 ASN 77 HB2 0.05 0.08 0.29 -0.04 2.88 3.26 2b1oA4 ASN 78 H 0.01 0.33 0.15 -0.55 8.53 8.47 2b1oA4 ASN 78 HA -0.00 0.04 0.68 -0.75 4.76 4.72 2b1oA4 ASN 78 HB3 -0.02 -0.04 0.15 -0.04 2.79 2.84 2b1oA4 ASN 78 HD21 -0.04 -0.09 0.00 -0.04 7.03 6.86 2b1oA4 ASN 78 HD22 -0.03 0.07 -0.05 -0.04 7.74 7.69 2b1oA4 ASN 78 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 2b1oA4 ASP 79 H 0.00 0.06 -0.23 -0.55 8.40 7.69 2b1oA4 ASP 79 HA -0.00 0.26 0.67 -0.75 4.63 4.81 2b1oA4 ASP 79 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 2b1oA4 ASP 79 HB2 -0.01 0.08 -0.14 -0.04 2.71 2.60 2b1oA4 LEU 80 H 0.02 0.52 0.04 -0.55 8.37 8.41 2b1oA4 LEU 80 HA 0.01 0.14 0.69 -0.75 4.35 4.44 2b1oA4 LEU 80 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 2b1oA4 LEU 80 HG 0.05 0.03 -0.10 -0.04 1.64 1.58 2b1oA4 LEU 80 HD13 0.13 -0.02 -0.44 -0.04 0.93 0.56 2b1oA4 LEU 80 HD23 0.15 0.02 -0.12 -0.04 0.89 0.89 2b1oA4 LEU 80 HB2 0.06 0.01 0.06 -0.04 1.64 1.73 2b1oA4 THR 81 H 0.01 0.11 -0.43 -0.55 8.28 7.42 2b1oA4 THR 81 HA 0.01 -0.00 0.34 -0.75 4.39 3.99 2b1oA4 THR 81 HB -0.00 -0.00 0.04 -0.04 4.32 4.32 2b1oA4 THR 81 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 2b1oA4 SER 82 H -0.01 0.13 -0.61 -0.55 8.46 7.42 2b1oA4 SER 82 HA -0.03 0.06 0.41 -0.75 4.49 4.18 2b1oA4 SER 82 HB3 -0.04 0.04 0.01 -0.04 3.93 3.89 2b1oA4 SER 82 HB2 -0.04 0.00 -0.01 -0.04 3.95 3.87 2b1oA4 ILE 83 H -0.04 0.42 -0.20 -0.55 8.25 7.88 2b1oA4 ILE 83 HA -0.09 0.18 0.69 -0.75 4.18 4.20 2b1oA4 ILE 83 HB -0.11 -0.02 -0.01 -0.04 1.89 1.72 2b1oA4 ILE 83 HG13 -0.14 0.07 -0.06 -0.04 1.21 1.03 2b1oA4 ILE 83 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.63 2b1oA4 ILE 83 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.53 2b1oA4 ILE 83 HG12 -0.20 -0.02 -0.18 -0.04 1.49 1.05 2b1oA4 ASN 84 H -0.02 0.07 -0.19 -0.55 8.53 7.84 2b1oA4 ASN 84 HA -0.00 -0.06 0.21 -0.75 4.76 4.16 2b1oA4 ASN 84 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.83 2b1oA4 ASN 84 HD21 0.00 0.04 -0.00 -0.04 7.03 7.02 2b1oA4 ASN 84 HD22 0.01 -0.06 0.01 -0.04 7.74 7.66 2b1oA4 ASN 84 HB2 -0.01 0.19 -0.16 -0.04 2.88 2.85 2b1oA4 GLY 85 H -0.05 0.10 -0.73 -0.55 8.43 7.21 2b1oA4 GLY 85 HA2 -0.02 -0.05 0.64 -0.51 4.01 4.06 2b1oA4 GLY 85 HA3 -0.03 0.13 0.07 -0.51 4.01 3.68 2b1oA4 LEU 86 H -0.02 0.07 -0.06 -0.55 8.37 7.82 2b1oA4 LEU 86 HA 0.02 0.05 -0.13 -0.75 4.35 3.54 2b1oA4 LEU 86 HB3 -0.12 0.12 -0.06 -0.04 1.64 1.54 2b1oA4 LEU 86 HG -0.14 -0.03 -0.53 -0.04 1.64 0.90 2b1oA4 LEU 86 HD13 -0.23 0.02 -0.23 -0.04 0.93 0.45 2b1oA4 LEU 86 HD23 -0.64 0.01 -0.19 -0.04 0.89 0.04 2b1oA4 LEU 86 HB2 -0.17 0.09 -0.04 -0.04 1.64 1.48 2b1oA4 SER 87 H 0.05 0.04 0.18 -0.55 8.46 8.18 2b1oA4 SER 87 HA 0.16 0.03 0.43 -0.75 4.49 4.35 2b1oA4 SER 87 HB3 0.06 0.24 0.30 -0.04 3.93 4.50 2b1oA4 SER 87 HB2 0.04 0.16 0.22 -0.04 3.95 4.32 2b1oA4 LYS 88 H 0.12 0.37 -0.14 -0.55 8.42 8.22 2b1oA4 LYS 88 HA -0.31 0.15 0.95 -0.75 4.32 4.36 2b1oA4 LYS 88 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.66 2b1oA4 LYS 88 HG3 -0.12 -0.03 0.04 -0.04 1.46 1.32 2b1oA4 LYS 88 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.53 2b1oA4 LYS 88 HE3 -0.07 -0.01 -0.08 -0.04 2.99 2.79 2b1oA4 LYS 88 HB2 0.07 0.06 0.08 -0.04 1.87 2.04 2b1oA4 LYS 88 HG2 -0.08 -0.04 -0.07 -0.04 1.46 1.23 2b1oA4 LYS 88 HD2 0.00 -0.05 -0.34 -0.04 1.69 1.26 2b1oA4 LYS 88 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2b1oA4 PHE 89 H -0.54 0.65 0.32 -0.55 8.34 8.22 2b1oA4 PHE 89 HA -0.07 0.24 0.97 -0.75 4.62 5.01 2b1oA4 PHE 89 HB3 -0.39 -0.00 -0.04 -0.04 3.06 2.58 2b1oA4 PHE 89 HD2 -0.24 -0.02 -0.36 -0.04 7.28 6.61 2b1oA4 PHE 89 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 2b1oA4 PHE 89 HZ -0.13 -0.04 -0.11 -0.04 7.32 7.00 2b1oA4 PHE 89 HB2 -0.30 -0.04 -0.08 -0.04 3.15 2.69 2b1oA4 GLN 90 H 0.07 0.63 0.35 -0.55 8.47 8.98 2b1oA4 GLN 90 HA -0.09 0.22 1.02 -0.75 4.36 4.76 2b1oA4 GLN 90 HB3 -0.07 -0.02 -0.20 -0.04 2.02 1.69 2b1oA4 GLN 90 HG3 -0.08 -0.01 -0.20 -0.04 2.39 2.06 2b1oA4 GLN 90 HE21 -0.02 -0.01 -0.25 -0.04 6.97 6.64 2b1oA4 GLN 90 HE22 -0.16 -0.00 -0.19 -0.04 7.69 7.29 2b1oA4 GLN 90 HB2 -0.09 0.02 -0.06 -0.04 2.15 1.97 2b1oA4 GLN 90 HG2 0.06 0.12 0.06 -0.04 2.40 2.60 2b1oA4 VAL 91 H -0.10 0.66 0.28 -0.55 8.24 8.53 2b1oA4 VAL 91 HA -0.07 0.17 0.80 -0.75 4.13 4.28 2b1oA4 VAL 91 HB -0.04 -0.08 0.26 -0.04 2.12 2.22 2b1oA4 VAL 91 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 2b1oA4 VAL 91 HG23 -0.13 0.01 -0.12 -0.04 0.95 0.67 2b1oA4 LEU 92 H -0.16 0.70 0.35 -0.55 8.37 8.71 2b1oA4 LEU 92 HA -0.22 0.08 0.86 -0.75 4.35 4.31 2b1oA4 LEU 92 HB3 -1.16 0.05 -0.03 -0.04 1.64 0.46 2b1oA4 LEU 92 HG -0.33 -0.11 -0.80 -0.04 1.64 0.35 2b1oA4 LEU 92 HD13 -0.57 -0.00 -0.26 -0.04 0.93 0.06 2b1oA4 LEU 92 HD23 -0.23 0.01 -0.07 -0.04 0.89 0.56 2b1oA4 LEU 92 HB2 -0.97 0.08 -0.10 -0.04 1.64 0.61 2b1oA4 PRO 93 HA 0.01 0.21 0.78 -0.51 4.44 4.93 2b1oA4 PRO 93 HB3 0.01 0.10 0.19 -0.04 2.02 2.27 2b1oA4 PRO 93 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 2b1oA4 PRO 93 HD3 -0.08 0.14 0.21 -0.04 3.65 3.87 2b1oA4 PRO 93 HB2 0.04 -0.16 0.09 -0.04 2.28 2.21 2b1oA4 PRO 93 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 2b1oA4 PRO 93 HD2 -0.15 0.11 0.21 -0.04 3.68 3.82 2b1oA4 GLY 94 H 0.06 0.62 0.00 -0.55 8.43 8.57 2b1oA4 GLY 94 HA2 0.15 0.15 0.33 -0.51 4.01 4.14 2b1oA4 GLY 94 HA3 0.08 0.02 0.18 -0.51 4.01 3.79 2b1oA4 ALA 95 H 0.07 -0.00 -0.24 -0.55 8.40 7.68 2b1oA4 ALA 95 HA 0.03 0.08 0.55 -0.75 4.34 4.24 2b1oA4 ALA 95 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2b1oA4 PHE 96 H 0.22 0.19 -0.45 -0.55 8.34 7.75 2b1oA4 PHE 96 HA -0.13 0.08 0.37 -0.75 4.62 4.18 2b1oA4 PHE 96 HB3 -0.05 0.03 0.02 -0.04 3.06 3.03 2b1oA4 PHE 96 HD2 -0.06 0.07 -0.28 -0.04 7.28 6.97 2b1oA4 PHE 96 HE2 0.02 -0.06 -0.38 -0.04 7.38 6.92 2b1oA4 PHE 96 HZ 0.08 -0.00 -0.29 -0.04 7.32 7.06 2b1oA4 PHE 96 HB2 -0.11 -0.06 -0.04 -0.04 3.15 2.90 2b1oA4 GLN 97 H -0.84 0.48 0.28 -0.55 8.47 7.84 2b1oA4 GLN 97 HA -0.52 0.11 0.57 -0.75 4.36 3.77 2b1oA4 GLN 97 HB3 -0.33 0.17 -0.25 -0.04 2.02 1.58 2b1oA4 GLN 97 HG3 -0.09 -0.02 -0.02 -0.04 2.39 2.22 2b1oA4 GLN 97 HE21 -0.07 0.19 0.08 -0.04 6.97 7.13 2b1oA4 GLN 97 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2b1oA4 GLN 97 HB2 -0.21 -0.05 -0.30 -0.04 2.15 1.55 2b1oA4 GLN 97 HG2 0.09 0.01 -0.06 -0.04 2.40 2.40 2b1oA4 TRP 98 H -1.01 0.41 0.29 -0.55 7.97 7.12 2b1oA4 TRP 98 HA -0.45 0.08 0.43 -0.75 4.62 3.93 2b1oA4 TRP 98 HB3 -1.35 0.10 -0.06 -0.04 3.23 1.88 2b1oA4 TRP 98 HD1 -0.80 -0.04 -0.35 -0.04 7.22 5.99 2b1oA4 TRP 98 HE1 -0.17 0.04 -0.11 -0.04 10.20 9.91 2b1oA4 TRP 98 HE3 -0.08 0.04 -0.34 -0.04 7.59 7.17 2b1oA4 TRP 98 HZ2 0.03 0.03 -0.16 -0.04 7.44 7.31 2b1oA4 TRP 98 HZ3 0.02 -0.04 -0.25 -0.04 7.13 6.82 2b1oA4 TRP 98 HH2 0.15 -0.04 -0.33 -0.04 7.19 6.94 2b1oA4 TRP 98 HB2 -0.40 0.04 0.00 -0.04 3.23 2.82 2b1oA4 ALA 99 H 0.26 0.29 0.14 -0.55 8.40 8.54 2b1oA4 ALA 99 HA 0.00 0.25 0.85 -0.75 4.34 4.69 2b1oA4 ALA 99 HB3 0.14 -0.01 -0.18 -0.04 1.41 1.31 2b1oA4 VAL 100 H -0.04 0.62 0.22 -0.55 8.24 8.48 2b1oA4 VAL 100 HA -0.12 0.27 0.88 -0.75 4.13 4.40 2b1oA4 VAL 100 HB -0.04 -0.03 -0.24 -0.04 2.12 1.77 2b1oA4 VAL 100 HG13 -0.17 0.02 -0.14 -0.04 0.97 0.64 2b1oA4 VAL 100 HG23 -0.15 0.02 -0.17 -0.04 0.95 0.61 2b1oA4 ASP 101 H -0.16 0.67 0.33 -0.55 8.40 8.70 2b1oA4 ASP 101 HA 0.07 0.31 0.73 -0.75 4.63 4.98 2b1oA4 ASP 101 HB3 0.03 -0.08 -0.07 -0.04 2.70 2.55 2b1oA4 ASP 101 HB2 -0.15 0.04 0.16 -0.04 2.71 2.71 2b1oA4 VAL 102 H 0.19 0.60 0.14 -0.55 8.24 8.62 2b1oA4 VAL 102 HA 0.40 0.28 0.88 -0.75 4.13 4.94 2b1oA4 VAL 102 HB 0.55 -0.04 -0.06 -0.04 2.12 2.52 2b1oA4 VAL 102 HG13 0.52 0.01 -0.30 -0.04 0.97 1.15 2b1oA4 VAL 102 HG23 0.13 0.03 -0.11 -0.04 0.95 0.96 2b1oA4 LYS 103 H 0.24 0.53 0.33 -0.55 8.42 8.95 2b1oA4 LYS 103 HA -0.18 0.14 0.84 -0.75 4.32 4.37 2b1oA4 LYS 103 HB3 -0.52 0.02 0.07 -0.04 1.79 1.32 2b1oA4 LYS 103 HG3 -0.26 -0.01 -0.35 -0.04 1.46 0.79 2b1oA4 LYS 103 HD3 -0.55 -0.03 0.04 -0.04 1.68 1.10 2b1oA4 LYS 103 HE3 -0.22 -0.06 -0.03 -0.04 2.99 2.64 2b1oA4 LYS 103 HB2 -1.76 -0.03 -0.06 -0.04 1.87 -0.01 2b1oA4 LYS 103 HG2 -0.69 -0.01 -0.09 -0.04 1.46 0.63 2b1oA4 LYS 103 HD2 -0.24 -0.14 0.15 -0.04 1.69 1.41 2b1oA4 LYS 103 HE2 -0.15 0.11 0.04 -0.04 2.99 2.95 2b1oA4 ILE 104 H -0.08 0.22 0.16 -0.55 8.25 7.99 2b1oA4 ILE 104 HA 0.09 0.28 0.86 -0.75 4.18 4.66 2b1oA4 ILE 104 HB -0.02 -0.10 0.10 -0.04 1.89 1.83 2b1oA4 ILE 104 HG13 -0.01 -0.05 -0.33 -0.04 1.21 0.78 2b1oA4 ILE 104 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 2b1oA4 ILE 104 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 2b1oA4 ILE 104 HG12 -0.05 0.04 -0.16 -0.04 1.49 1.28 2b1oA4 VAL 105 H 0.04 0.64 0.19 -0.55 8.24 8.56 2b1oA4 VAL 105 HA -0.04 0.06 0.85 -0.75 4.13 4.24 2b1oA4 VAL 105 HB -0.04 0.04 -0.17 -0.04 2.12 1.91 2b1oA4 VAL 105 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2b1oA4 VAL 105 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2b1oA4 ASN 106 H -0.07 0.12 0.08 -0.55 8.53 8.11 2b1oA4 ASN 106 HA -0.10 0.08 0.61 -0.75 4.76 4.60 2b1oA4 ASN 106 HB3 -0.24 -0.07 0.00 -0.04 2.79 2.43 2b1oA4 ASN 106 HD21 -0.76 0.01 0.01 -0.04 7.03 6.26 2b1oA4 ASN 106 HD22 -0.31 -0.05 -0.01 -0.04 7.74 7.33 2b1oA4 ASN 106 HB2 -0.13 0.04 0.01 -0.04 2.88 2.75 2b1oA4 LYS 107 H -0.05 0.57 0.37 -0.55 8.42 8.76 2b1oA4 LYS 107 HA -0.03 0.18 0.70 -0.75 4.32 4.42 2b1oA4 LYS 107 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2b1oA4 LYS 107 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2b1oA4 LYS 107 HD3 -0.01 -0.01 -0.71 -0.04 1.68 0.91 2b1oA4 LYS 107 HE3 0.01 -0.06 -0.22 -0.04 2.99 2.68 2b1oA4 LYS 107 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.81 2b1oA4 LYS 107 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2b1oA4 LYS 107 HD2 -0.01 -0.01 -0.18 -0.04 1.69 1.45 2b1oA4 LYS 107 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 2b1oA4 VAL 108 H -0.05 0.05 0.15 -0.55 8.24 7.84 2b1oA4 VAL 108 HA -0.02 0.19 0.64 -0.75 4.13 4.19 2b1oA4 VAL 108 HB -0.02 -0.08 0.05 -0.04 2.12 2.03 2b1oA4 VAL 108 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2b1oA4 VAL 108 HG23 0.01 -0.04 -0.21 -0.04 0.95 0.67 2b1oA4 ASN 109 H -0.14 0.04 -0.07 -0.55 8.53 7.80 2b1oA4 ASN 109 HA -0.04 0.22 0.68 -0.75 4.76 4.86 2b1oA4 ASN 109 HB3 -0.23 -0.04 0.05 -0.04 2.79 2.54 2b1oA4 ASN 109 HD21 0.26 -0.04 -0.04 -0.04 7.03 7.17 2b1oA4 ASN 109 HD22 0.13 0.06 -0.04 -0.04 7.74 7.85 2b1oA4 ASN 109 HB2 -0.17 -0.04 0.02 -0.04 2.88 2.65 2b1oA4 SER 110 H -0.04 0.32 -0.09 -0.55 8.46 8.10 2b1oA4 SER 110 HA -0.06 0.09 0.41 -0.75 4.49 4.17 2b1oA4 SER 110 HB3 -0.02 0.02 0.13 -0.04 3.93 4.01 2b1oA4 SER 110 HB2 -0.03 0.07 -0.01 -0.04 3.95 3.94 2b1oA4 THR 111 H -0.09 0.58 -0.58 -0.55 8.28 7.64 2b1oA4 THR 111 HA -0.02 0.19 0.59 -0.75 4.39 4.39 2b1oA4 THR 111 HB -0.00 0.08 -0.22 -0.04 4.32 4.13 2b1oA4 THR 111 HG23 0.03 -0.05 -0.12 -0.04 1.22 1.04 2b1oA4 ALA 112 H -0.06 0.15 -0.05 -0.55 8.40 7.89 2b1oA4 ALA 112 HA -0.09 -0.11 0.43 -0.75 4.34 3.81 2b1oA4 ALA 112 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.23 2b1oA4 GLY 113 H -0.03 -0.09 0.18 -0.55 8.43 7.96 2b1oA4 GLY 113 HA2 -0.02 0.12 0.37 -0.51 4.01 3.96 2b1oA4 GLY 113 HA3 -0.02 0.17 0.69 -0.51 4.01 4.33 2b1oA4 SER 114 H -0.02 0.41 0.08 -0.55 8.46 8.37 2b1oA4 SER 114 HA -0.20 0.12 0.52 -0.75 4.49 4.17 2b1oA4 SER 114 HB3 -0.61 -0.06 0.11 -0.04 3.93 3.33 2b1oA4 SER 114 HB2 0.04 0.01 0.08 -0.04 3.95 4.04 2b1oA4 TYR 115 H 0.11 -0.01 -0.04 -0.55 8.29 7.81 2b1oA4 TYR 115 HA -0.12 0.13 0.82 -0.75 4.56 4.65 2b1oA4 TYR 115 HB3 -0.05 0.05 -0.10 -0.04 2.98 2.84 2b1oA4 TYR 115 HD2 -0.05 -0.04 -0.22 -0.04 7.15 6.80 2b1oA4 TYR 115 HE2 0.03 0.04 -0.06 -0.04 6.85 6.83 2b1oA4 TYR 115 HB2 -0.05 -0.11 0.11 -0.04 3.06 2.97 2b1oA4 GLU 116 H -0.06 0.58 0.22 -0.55 8.60 8.79 2b1oA4 GLU 116 HA -0.00 0.10 0.91 -0.75 4.29 4.54 2b1oA4 GLU 116 HB3 -0.04 0.10 0.14 -0.04 1.99 2.16 2b1oA4 GLU 116 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.13 2b1oA4 GLU 116 HB2 -0.04 0.01 -0.08 -0.04 2.09 1.94 2b1oA4 GLU 116 HG2 -0.00 0.01 -0.36 -0.04 2.34 1.94 2b1oA4 MET 117 H -0.00 0.61 0.29 -0.55 8.47 8.82 2b1oA4 MET 117 HA -0.00 0.17 1.02 -0.75 4.52 4.94 2b1oA4 MET 117 HB3 -0.04 0.07 0.09 -0.04 2.03 2.11 2b1oA4 MET 117 HG3 -0.07 0.04 -0.17 -0.04 2.56 2.32 2b1oA4 MET 117 HE3 -0.51 0.00 -0.21 -0.04 2.10 1.35 2b1oA4 MET 117 HB2 -0.01 -0.11 -0.07 -0.04 2.15 1.91 2b1oA4 MET 117 HG2 -0.10 0.02 -0.35 -0.04 2.63 2.16 2b1oA4 THR 118 H 0.00 0.70 0.36 -0.55 8.28 8.79 2b1oA4 THR 118 HA 0.00 0.20 1.02 -0.75 4.39 4.85 2b1oA4 THR 118 HB 0.03 0.03 0.14 -0.04 4.32 4.48 2b1oA4 THR 118 HG23 0.02 0.00 -0.19 -0.04 1.22 1.01 2b1oA4 ILE 119 H 0.01 0.74 0.35 -0.55 8.25 8.80 2b1oA4 ILE 119 HA 0.04 0.16 0.97 -0.75 4.18 4.60 2b1oA4 ILE 119 HB 0.03 0.04 0.13 -0.04 1.89 2.05 2b1oA4 ILE 119 HG13 -0.05 -0.07 -0.36 -0.04 1.21 0.69 2b1oA4 ILE 119 HG23 0.16 -0.00 -0.21 -0.04 0.93 0.84 2b1oA4 ILE 119 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.68 2b1oA4 ILE 119 HG12 -0.06 -0.03 -0.17 -0.04 1.49 1.19 2b1oA4 THR 120 H 0.08 0.76 0.24 -0.55 8.28 8.81 2b1oA4 THR 120 HA 0.03 0.18 0.86 -0.75 4.39 4.70 2b1oA4 THR 120 HB 0.07 -0.03 0.21 -0.04 4.32 4.52 2b1oA4 THR 120 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 2b1oA4 PRO 121 HA 0.13 0.03 0.65 -0.51 4.44 4.74 2b1oA4 PRO 121 HB3 0.05 0.01 -0.03 -0.04 2.02 2.01 2b1oA4 PRO 121 HG3 -0.06 0.12 -0.14 -0.04 2.03 1.91 2b1oA4 PRO 121 HD3 0.03 0.13 -0.25 -0.04 3.65 3.52 2b1oA4 PRO 121 HB2 0.02 0.07 -0.10 -0.04 2.28 2.22 2b1oA4 PRO 121 HG2 -0.03 -0.02 -0.28 -0.04 2.03 1.67 2b1oA4 PRO 121 HD2 0.01 0.16 0.14 -0.04 3.68 3.95 2b1oA4 TYR 122 H 0.21 0.26 0.14 -0.55 8.29 8.35 2b1oA4 TYR 122 HA 0.02 -0.01 0.33 -0.75 4.56 4.14 2b1oA4 TYR 122 HB3 0.03 -0.01 0.17 -0.04 2.98 3.12 2b1oA4 TYR 122 HD2 0.02 0.03 0.04 -0.04 7.15 7.20 2b1oA4 TYR 122 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 2b1oA4 TYR 122 HB2 0.04 0.21 0.24 -0.04 3.06 3.51 2b1oA4 GLN 123 H -0.12 0.12 0.21 -0.55 8.47 8.13 2b1oA4 GLN 123 HA -0.08 0.01 0.34 -0.75 4.36 3.88 2b1oA4 GLN 123 HB3 -0.09 -0.02 0.21 -0.04 2.02 2.07 2b1oA4 GLN 123 HG3 -0.37 -0.04 -0.03 -0.04 2.39 1.91 2b1oA4 GLN 123 HE21 -0.12 -0.00 0.01 -0.04 6.97 6.82 2b1oA4 GLN 123 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.55 2b1oA4 GLN 123 HB2 -0.17 0.07 0.05 -0.04 2.15 2.06 2b1oA4 GLN 123 HG2 -0.15 0.01 0.09 -0.04 2.40 2.31 2b1oA4 VAL 124 H -0.00 0.54 -0.32 -0.55 8.24 7.90 2b1oA4 VAL 124 HA -0.02 0.10 0.71 -0.75 4.13 4.16 2b1oA4 VAL 124 HB -0.01 -0.10 -0.31 -0.04 2.12 1.65 2b1oA4 VAL 124 HG13 -0.10 0.00 -0.05 -0.04 0.97 0.78 2b1oA4 VAL 124 HG23 -0.01 0.07 -0.15 -0.04 0.95 0.82 2b1oA4 ASP 125 H -0.04 0.12 0.08 -0.55 8.40 8.01 2b1oA4 ASP 125 HA -0.02 -0.03 0.41 -0.75 4.63 4.24 2b1oA4 ASP 125 HB3 -0.04 0.06 0.18 -0.04 2.70 2.85 2b1oA4 ASP 125 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.75 2b1oA4 LYS 126 H -0.02 0.07 0.36 -0.55 8.42 8.27 2b1oA4 LYS 126 HA -0.01 0.16 0.74 -0.75 4.32 4.46 2b1oA4 LYS 126 HB3 -0.00 0.01 0.26 -0.04 1.79 2.01 2b1oA4 LYS 126 HG3 -0.00 -0.03 -0.09 -0.04 1.46 1.29 2b1oA4 LYS 126 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2b1oA4 LYS 126 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 2b1oA4 LYS 126 HB2 0.01 0.06 0.10 -0.04 1.87 1.99 2b1oA4 LYS 126 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.50 2b1oA4 LYS 126 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2b1oA4 LYS 126 HE2 0.00 0.00 -0.13 -0.04 2.99 2.82 2b1oA4 VAL 127 H -0.00 0.50 0.39 -0.55 8.24 8.58 2b1oA4 VAL 127 HA -0.01 0.09 0.83 -0.75 4.13 4.29 2b1oA4 VAL 127 HB -0.01 -0.04 -0.06 -0.04 2.12 1.98 2b1oA4 VAL 127 HG13 -0.01 0.04 0.01 -0.04 0.97 0.97 2b1oA4 VAL 127 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.93 2b1oA4 ALA 128 H -0.00 0.26 0.22 -0.55 8.40 8.33 2b1oA4 ALA 128 HA -0.00 0.26 1.09 -0.75 4.34 4.93 2b1oA4 ALA 128 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 2b1oA4 CYS 129 H -0.01 0.69 0.33 -0.55 8.50 8.96 2b1oA4 CYS 129 HA -0.01 0.10 0.76 -0.75 4.58 4.68 2b1oA4 CYS 129 HB3 -0.00 0.06 -0.05 -0.04 2.97 2.93 2b1oA4 CYS 129 HB2 -0.01 0.08 0.03 -0.04 2.97 3.03 2b1oA4 LYS 130 H -0.01 0.19 0.17 -0.55 8.42 8.21 2b1oA4 LYS 130 HA -0.00 0.08 1.07 -0.75 4.32 4.71 2b1oA4 LYS 130 HB3 -0.02 0.08 0.16 -0.04 1.79 1.97 2b1oA4 LYS 130 HG3 -0.01 -0.11 -0.02 -0.04 1.46 1.27 2b1oA4 LYS 130 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2b1oA4 LYS 130 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2b1oA4 LYS 130 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.96 2b1oA4 LYS 130 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 2b1oA4 LYS 130 HD2 -0.03 0.11 0.08 -0.04 1.69 1.82 2b1oA4 LYS 130 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2b1oA4 ASP 131 H 0.01 0.38 0.20 -0.55 8.40 8.45 2b1oA4 ASP 131 HA -0.03 0.03 0.34 -0.75 4.63 4.23 2b1oA4 ASP 131 HB3 -0.05 0.00 0.06 -0.04 2.70 2.67 2b1oA4 ASP 131 HB2 -0.03 -0.26 0.17 -0.04 2.71 2.55 2b1oA4 GLY 132 H -0.05 0.17 0.22 -0.55 8.43 8.22 2b1oA4 GLY 132 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 2b1oA4 GLY 132 HA3 -0.04 0.10 0.54 -0.51 4.01 4.10 2b1oA4 ASP 133 H -0.05 0.07 0.15 -0.55 8.40 8.02 2b1oA4 ASP 133 HA -0.02 0.12 0.65 -0.75 4.63 4.64 2b1oA4 ASP 133 HB3 -0.01 0.16 -0.01 -0.04 2.70 2.79 2b1oA4 ASP 133 HB2 -0.02 0.14 -0.04 -0.04 2.71 2.75 2b1oA4 ASP 134 H 0.01 0.13 0.11 -0.55 8.40 8.10 2b1oA4 ASP 134 HA 0.03 0.01 0.58 -0.75 4.63 4.50 2b1oA4 ASP 134 HB3 0.10 0.11 -0.04 -0.04 2.70 2.83 2b1oA4 ASP 134 HB2 0.04 0.00 0.12 -0.04 2.71 2.83 2b1oA4 PHE 135 H 0.31 0.04 0.08 -0.55 8.34 8.22 2b1oA4 PHE 135 HA 0.03 0.10 0.24 -0.75 4.62 4.24 2b1oA4 PHE 135 HB3 0.00 -0.02 -0.16 -0.04 3.06 2.84 2b1oA4 PHE 135 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.08 2b1oA4 PHE 135 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 2b1oA4 PHE 135 HZ 0.02 0.01 -0.11 -0.04 7.32 7.20 2b1oA4 PHE 135 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 2b1oA4 VAL 136 H 0.07 0.47 0.33 -0.55 8.24 8.56 2b1oA4 VAL 136 HA 0.04 0.07 0.62 -0.75 4.13 4.11 2b1oA4 VAL 136 HB 0.02 -0.00 0.11 -0.04 2.12 2.20 2b1oA4 VAL 136 HG13 0.03 0.02 -0.06 -0.04 0.97 0.93 2b1oA4 VAL 136 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2b1oA4 GLN 137 H 0.02 0.14 0.20 -0.55 8.47 8.27 2b1oA4 GLN 137 HA -0.00 0.16 0.65 -0.75 4.36 4.42 2b1oA4 GLN 137 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2b1oA4 GLN 137 HG3 -0.05 -0.04 -0.15 -0.04 2.39 2.12 2b1oA4 GLN 137 HE21 -0.07 -0.05 -0.20 -0.04 6.97 6.61 2b1oA4 GLN 137 HE22 -0.08 -0.01 -0.25 -0.04 7.69 7.31 2b1oA4 GLN 137 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 2b1oA4 GLN 137 HG2 -0.04 0.03 -0.23 -0.04 2.40 2.11 2b1oA4 LEU 138 H -0.03 0.72 0.26 -0.55 8.37 8.77 2b1oA4 LEU 138 HA -0.05 0.22 0.81 -0.75 4.35 4.57 2b1oA4 LEU 138 HB3 -0.09 -0.03 0.11 -0.04 1.64 1.59 2b1oA4 LEU 138 HG -0.22 -0.01 -0.25 -0.04 1.64 1.12 2b1oA4 LEU 138 HD13 -0.08 0.02 -0.02 -0.04 0.93 0.80 2b1oA4 LEU 138 HD23 -0.24 -0.04 -0.13 -0.04 0.89 0.44 2b1oA4 LEU 138 HB2 -0.04 -0.02 -0.10 -0.04 1.64 1.43 2b1oA4 PRO 139 HA 0.02 0.06 0.81 -0.51 4.44 4.82 2b1oA4 PRO 139 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2b1oA4 PRO 139 HG3 -0.04 0.01 0.03 -0.04 2.03 1.98 2b1oA4 PRO 139 HD3 -0.04 0.13 -0.17 -0.04 3.65 3.53 2b1oA4 PRO 139 HB2 0.06 0.02 -0.07 -0.04 2.28 2.25 2b1oA4 PRO 139 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 2b1oA4 PRO 139 HD2 -0.05 0.17 0.21 -0.04 3.68 3.97 2b1oA4 ILE 140 H -0.29 0.65 0.40 -0.55 8.25 8.46 2b1oA4 ILE 140 HA -0.41 0.14 0.76 -0.75 4.18 3.92 2b1oA4 ILE 140 HB -1.93 -0.01 0.03 -0.04 1.89 -0.07 2b1oA4 ILE 140 HG13 -1.26 -0.06 -0.21 -0.04 1.21 -0.35 2b1oA4 ILE 140 HG23 -1.06 0.04 -0.10 -0.04 0.93 -0.23 2b1oA4 ILE 140 HD13 -0.42 0.02 -0.20 -0.04 0.88 0.24 2b1oA4 ILE 140 HG12 -0.55 0.01 -0.36 -0.04 1.49 0.55 2b1oA4 PRO 141 HA -0.19 0.17 0.60 -0.51 4.44 4.51 2b1oA4 PRO 141 HB3 -0.08 0.02 0.12 -0.04 2.02 2.04 2b1oA4 PRO 141 HG3 -0.07 -0.01 0.06 -0.04 2.03 1.98 2b1oA4 PRO 141 HD3 -0.17 0.11 0.12 -0.04 3.65 3.67 2b1oA4 PRO 141 HB2 -0.07 0.06 0.13 -0.04 2.28 2.35 2b1oA4 PRO 141 HG2 -0.09 0.10 -0.00 -0.04 2.03 2.00 2b1oA4 PRO 141 HD2 -0.26 0.08 0.16 -0.04 3.68 3.61 2b1oA4 LYS 142 H -0.09 0.21 0.08 -0.55 8.42 8.07 2b1oA4 LYS 142 HA -0.02 0.04 0.47 -0.75 4.32 4.06 2b1oA4 LYS 142 HB3 -0.02 0.09 0.06 -0.04 1.79 1.88 2b1oA4 LYS 142 HG3 0.01 -0.01 -0.27 -0.04 1.46 1.15 2b1oA4 LYS 142 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 2b1oA4 LYS 142 HE3 0.01 0.07 0.02 -0.04 2.99 3.04 2b1oA4 LYS 142 HB2 0.02 -0.04 0.06 -0.04 1.87 1.86 2b1oA4 LYS 142 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2b1oA4 LYS 142 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.57 2b1oA4 LYS 142 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2b1oA4 LEU 143 H 0.08 0.25 0.16 -0.55 8.37 8.32 2b1oA4 LEU 143 HA 0.05 0.02 0.40 -0.75 4.35 4.07 2b1oA4 LEU 143 HB3 0.06 0.15 0.01 -0.04 1.64 1.81 2b1oA4 LEU 143 HG 0.26 -0.01 -0.29 -0.04 1.64 1.57 2b1oA4 LEU 143 HD13 0.36 -0.02 -0.21 -0.04 0.93 1.02 2b1oA4 LEU 143 HD23 0.17 -0.00 -0.19 -0.04 0.89 0.83 2b1oA4 LEU 143 HB2 0.09 -0.01 -0.06 -0.04 1.64 1.62 2b1oA4 THR 144 H 0.05 0.24 0.09 -0.55 8.28 8.11 2b1oA4 THR 144 HA 0.06 0.03 0.59 -0.75 4.39 4.32 2b1oA4 THR 144 HB 0.04 0.03 -0.17 -0.04 4.32 4.19 2b1oA4 THR 144 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 2b1oA4 PRO 145 HA 0.04 0.11 0.37 -0.51 4.44 4.45 2b1oA4 PRO 145 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2b1oA4 PRO 145 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2b1oA4 PRO 145 HD3 0.02 0.09 0.16 -0.04 3.65 3.87 2b1oA4 PRO 145 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.19 2b1oA4 PRO 145 HG2 0.01 -0.00 -0.05 -0.04 2.03 1.95 2b1oA4 PRO 145 HD2 0.02 0.14 0.41 -0.04 3.68 4.21 2b1oA4 PRO 146 HA 0.13 0.21 0.43 -0.51 4.44 4.70 2b1oA4 PRO 146 HB3 0.16 0.08 0.15 -0.04 2.02 2.37 2b1oA4 PRO 146 HG3 0.07 0.07 0.13 -0.04 2.03 2.25 2b1oA4 PRO 146 HD3 0.05 0.14 0.25 -0.04 3.65 4.05 2b1oA4 PRO 146 HB2 0.11 0.06 0.06 -0.04 2.28 2.48 2b1oA4 PRO 146 HG2 0.03 -0.00 0.14 -0.04 2.03 2.16 2b1oA4 PRO 146 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 2b1oA4 ASP 147 H -0.00 0.01 -0.11 -0.55 8.40 7.75 2b1oA4 ASP 147 HA -0.10 0.32 0.52 -0.75 4.63 4.62 2b1oA4 ASP 147 HB3 -0.07 -0.06 0.12 -0.04 2.70 2.65 2b1oA4 ASP 147 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 2b1oA4 SER 148 H 0.03 0.33 -0.86 -0.55 8.46 7.42 2b1oA4 SER 148 HA 0.02 0.00 0.48 -0.75 4.49 4.23 2b1oA4 SER 148 HB3 0.04 0.01 -0.06 -0.04 3.93 3.89 2b1oA4 SER 148 HB2 0.04 -0.09 0.06 -0.04 3.95 3.92 2b1oA4 GLU 149 H 0.06 0.13 0.10 -0.55 8.60 8.35 2b1oA4 GLU 149 HA 0.17 0.37 0.91 -0.75 4.29 4.98 2b1oA4 GLU 149 HB3 0.04 0.02 -0.18 -0.04 1.99 1.83 2b1oA4 GLU 149 HG3 0.13 -0.02 -0.09 -0.04 2.34 2.32 2b1oA4 GLU 149 HB2 0.17 -0.03 -0.15 -0.04 2.09 2.04 2b1oA4 GLU 149 HG2 0.03 -0.04 0.09 -0.04 2.34 2.39 2b1oA4 ILE 150 H 0.31 0.80 0.27 -0.55 8.25 9.08 2b1oA4 ILE 150 HA 0.05 0.10 0.89 -0.75 4.18 4.46 2b1oA4 ILE 150 HB 0.20 0.05 -0.06 -0.04 1.89 2.04 2b1oA4 ILE 150 HG13 -0.05 -0.00 0.09 -0.04 1.21 1.21 2b1oA4 ILE 150 HG23 0.36 0.04 0.01 -0.04 0.93 1.30 2b1oA4 ILE 150 HD13 0.04 0.03 -0.05 -0.04 0.88 0.85 2b1oA4 ILE 150 HG12 0.15 -0.08 -0.08 -0.04 1.49 1.45 2b1oA4 VAL 151 H 0.05 0.17 0.16 -0.55 8.24 8.07 2b1oA4 VAL 151 HA -0.35 0.12 0.76 -0.75 4.13 3.91 2b1oA4 VAL 151 HB -0.15 -0.01 0.07 -0.04 2.12 1.99 2b1oA4 VAL 151 HG13 0.14 -0.00 0.05 -0.04 0.97 1.11 2b1oA4 VAL 151 HG23 -0.53 0.00 -0.07 -0.04 0.95 0.31 2b1oA4 SER 152 H -0.10 0.71 0.46 -0.55 8.46 8.98 2b1oA4 SER 152 HA 0.12 0.15 0.85 -0.75 4.49 4.86 2b1oA4 SER 152 HB3 0.28 -0.03 -0.11 -0.04 3.93 4.04 2b1oA4 SER 152 HB2 0.19 0.02 -0.21 -0.04 3.95 3.91 2b1oA4 HIS 153 H 0.14 0.65 0.25 -0.55 8.41 8.91 2b1oA4 HIS 153 HA 0.00 0.18 1.07 -0.75 4.63 5.13 2b1oA4 HIS 153 HB2 -0.01 -0.03 -0.00 -0.04 3.26 3.18 2b1oA4 HIS 153 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.21 2b1oA4 HIS 153 HD2 -0.04 -0.02 -0.22 -0.04 6.97 6.63 2b1oA4 HIS 153 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 2b1oA4 LEU 154 H -0.33 0.80 0.43 -0.55 8.37 8.72 2b1oA4 LEU 154 HA 0.00 0.24 1.01 -0.75 4.35 4.85 2b1oA4 LEU 154 HB3 -0.05 0.03 0.01 -0.04 1.64 1.59 2b1oA4 LEU 154 HG -0.09 0.03 -0.16 -0.04 1.64 1.38 2b1oA4 LEU 154 HD13 -0.23 -0.02 -0.19 -0.04 0.93 0.46 2b1oA4 LEU 154 HD23 -0.07 -0.01 -0.37 -0.04 0.89 0.40 2b1oA4 LEU 154 HB2 -0.02 -0.02 -0.08 -0.04 1.64 1.47 2b1oA4 THR 155 H 0.02 0.69 0.30 -0.55 8.28 8.74 2b1oA4 THR 155 HA 0.02 0.17 0.88 -0.75 4.39 4.71 2b1oA4 THR 155 HB 0.12 -0.01 0.02 -0.04 4.32 4.41 2b1oA4 THR 155 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2b1oA4 VAL 156 H 0.03 0.78 0.33 -0.55 8.24 8.83 2b1oA4 VAL 156 HA 0.02 0.33 1.11 -0.75 4.13 4.84 2b1oA4 VAL 156 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 2b1oA4 VAL 156 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2b1oA4 VAL 156 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.64 2b1oA4 ARG 157 H -0.03 0.72 0.33 -0.55 8.46 8.93 2b1oA4 ARG 157 HA -0.11 0.02 0.85 -0.75 4.34 4.35 2b1oA4 ARG 157 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 2b1oA4 ARG 157 HG3 -0.08 0.10 -0.16 -0.04 1.67 1.49 2b1oA4 ARG 157 HD3 -0.45 -0.09 -0.22 -0.04 3.22 2.42 2b1oA4 ARG 157 HB2 0.06 -0.02 -0.23 -0.04 1.90 1.67 2b1oA4 ARG 157 HG2 0.01 0.20 -0.21 -0.04 1.67 1.62 2b1oA4 ARG 157 HD2 -0.15 0.21 -0.31 -0.04 3.22 2.94 2b1oA4 GLN 158 H -0.30 0.19 0.21 -0.55 8.47 8.02 2b1oA4 GLN 158 HA -0.44 0.06 0.88 -0.75 4.36 4.11 2b1oA4 GLN 158 HB3 -0.78 -0.06 0.14 -0.04 2.02 1.27 2b1oA4 GLN 158 HG3 -0.04 0.20 -0.10 -0.04 2.39 2.40 2b1oA4 GLN 158 HE21 -0.25 -0.01 0.04 -0.04 6.97 6.71 2b1oA4 GLN 158 HE22 -0.09 0.02 0.05 -0.04 7.69 7.62 2b1oA4 GLN 158 HB2 -0.21 0.03 0.11 -0.04 2.15 2.04 2b1oA4 GLN 158 HG2 -0.22 -0.05 0.21 -0.04 2.40 2.30 2b1oA4 THR 159 H -0.38 0.66 0.39 -0.55 8.28 8.40 2b1oA4 THR 159 HA -0.45 0.09 0.46 -0.75 4.39 3.73 2b1oA4 THR 159 HB -0.14 -0.02 0.15 -0.04 4.32 4.27 2b1oA4 THR 159 HG23 -0.11 0.00 -0.03 -0.04 1.22 1.04 2b1oA4 HIS 160 H -0.41 0.05 -0.31 -0.55 8.41 7.20 2b1oA4 HIS 160 HA -0.24 0.16 0.68 -0.75 4.63 4.48 2b1oA4 HIS 160 HB2 -0.08 -0.07 0.14 -0.04 3.26 3.22 2b1oA4 HIS 160 HB3 -0.11 0.04 -0.05 -0.04 3.20 3.04 2b1oA4 HIS 160 HD2 -0.03 0.01 -0.00 -0.04 6.97 6.90 2b1oA4 HIS 160 HE1 0.06 -0.06 -0.03 -0.04 7.75 7.67 2b1oA4 THR 161 H -0.01 0.10 0.10 -0.55 8.28 7.93 2b1oA4 THR 161 HA 0.05 0.06 0.27 -0.75 4.39 4.01 2b1oA4 THR 161 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 2b1oA4 THR 161 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.01 2b1oA4 PRO 162 HA 0.01 0.06 0.30 -0.51 4.44 4.30 2b1oA4 PRO 162 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2b1oA4 PRO 162 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 2b1oA4 PRO 162 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 2b1oA4 PRO 162 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 2b1oA4 PRO 162 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 2b1oA4 PRO 162 HD2 -0.02 0.09 0.33 -0.04 3.68 4.03 2b1oA4 TYR 163 H -0.01 0.33 0.05 -0.55 8.29 8.11 2b1oA4 TYR 163 HA -0.08 0.23 0.31 -0.75 4.56 4.28 2b1oA4 TYR 163 HB3 -0.08 0.02 0.05 -0.04 2.98 2.93 2b1oA4 TYR 163 HD2 -0.07 -0.08 -0.12 -0.04 7.15 6.83 2b1oA4 TYR 163 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 2b1oA4 TYR 163 HB2 -0.04 -0.16 -0.46 -0.04 3.06 2.36 2b1oA4 ASP 164 H -0.02 0.00 -0.13 -0.55 8.40 7.70 2b1oA4 ASP 164 HA -0.09 0.17 0.64 -0.75 4.63 4.60 2b1oA4 ASP 164 HB3 -0.01 -0.03 -0.09 -0.04 2.70 2.53 2b1oA4 ASP 164 HB2 -0.01 0.06 -0.12 -0.04 2.71 2.60 2b1oA4 TYR 165 H 0.01 0.16 0.09 -0.55 8.29 7.99 2b1oA4 TYR 165 HA -0.01 0.08 0.53 -0.75 4.56 4.40 2b1oA4 TYR 165 HB3 -0.00 0.01 -0.00 -0.04 2.98 2.95 2b1oA4 TYR 165 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 2b1oA4 TYR 165 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2b1oA4 TYR 165 HB2 0.00 -0.00 0.17 -0.04 3.06 3.19 2b1oA4 VAL 166 H 0.01 0.31 0.46 -0.55 8.24 8.48 2b1oA4 VAL 166 HA 0.01 0.12 0.45 -0.75 4.13 3.95 2b1oA4 VAL 166 HB -0.04 0.06 0.08 -0.04 2.12 2.18 2b1oA4 VAL 166 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.96 2b1oA4 VAL 166 HG23 -0.31 -0.00 0.15 -0.04 0.95 0.75 2b1oA4 VAL 167 H 0.04 0.47 0.08 -0.55 8.24 8.28 2b1oA4 VAL 167 HA -0.03 0.14 0.60 -0.75 4.13 4.08 2b1oA4 VAL 167 HB -0.01 -0.08 -0.02 -0.04 2.12 1.96 2b1oA4 VAL 167 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.63 2b1oA4 VAL 167 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 2b1oA4 ASN 168 H -0.07 0.30 0.14 -0.55 8.53 8.35 2b1oA4 ASN 168 HA -0.09 0.27 0.76 -0.75 4.76 4.94 2b1oA4 ASN 168 HB3 -0.11 -0.03 -0.04 -0.04 2.79 2.57 2b1oA4 ASN 168 HD21 -0.13 0.01 -0.04 -0.04 7.03 6.83 2b1oA4 ASN 168 HD22 -0.13 -0.01 -0.01 -0.04 7.74 7.55 2b1oA4 ASN 168 HB2 -0.08 0.04 0.16 -0.04 2.88 2.96 2b1oA4 GLY 169 H -0.38 0.62 0.39 -0.55 8.43 8.52 2b1oA4 GLY 169 HA2 -0.19 0.07 0.53 -0.51 4.01 3.91 2b1oA4 GLY 169 HA3 -0.17 0.13 0.45 -0.51 4.01 3.92 2b1oA4 SER 170 H -0.07 0.33 0.17 -0.55 8.46 8.35 2b1oA4 SER 170 HA -0.18 0.21 1.14 -0.75 4.49 4.91 2b1oA4 SER 170 HB3 -0.16 -0.00 0.02 -0.04 3.93 3.74 2b1oA4 SER 170 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 2b1oA4 VAL 171 H -0.10 0.72 0.37 -0.55 8.24 8.67 2b1oA4 VAL 171 HA -0.02 0.10 0.77 -0.75 4.13 4.22 2b1oA4 VAL 171 HB 0.14 0.01 -0.18 -0.04 2.12 2.05 2b1oA4 VAL 171 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 2b1oA4 VAL 171 HG23 -0.35 0.01 -0.12 -0.04 0.95 0.45 2b1oA4 TYR 172 H 0.02 0.66 0.33 -0.55 8.29 8.75 2b1oA4 TYR 172 HA 0.02 0.23 0.97 -0.75 4.56 5.04 2b1oA4 TYR 172 HB3 0.00 0.02 -0.13 -0.04 2.98 2.83 2b1oA4 TYR 172 HD2 -0.01 0.06 -0.19 -0.04 7.15 6.96 2b1oA4 TYR 172 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.72 2b1oA4 TYR 172 HB2 -0.08 0.01 0.12 -0.04 3.06 3.06 2b1oA4 PHE 173 H 0.34 0.63 0.29 -0.55 8.34 9.05 2b1oA4 PHE 173 HA 0.21 0.20 0.92 -0.75 4.62 5.20 2b1oA4 PHE 173 HB3 0.60 0.05 -0.06 -0.04 3.06 3.60 2b1oA4 PHE 173 HD2 0.33 0.05 -0.13 -0.04 7.28 7.49 2b1oA4 PHE 173 HE2 0.38 -0.03 -0.21 -0.04 7.38 7.48 2b1oA4 PHE 173 HZ 0.36 -0.04 -0.20 -0.04 7.32 7.40 2b1oA4 PHE 173 HB2 0.35 0.03 0.09 -0.04 3.15 3.58 2b1oA4 LYS 174 H 0.26 0.58 0.33 -0.55 8.42 9.03 2b1oA4 LYS 174 HA 0.04 0.32 0.82 -0.75 4.32 4.75 2b1oA4 LYS 174 HB3 0.00 -0.08 -0.07 -0.04 1.79 1.60 2b1oA4 LYS 174 HG3 -0.07 0.28 -0.21 -0.04 1.46 1.43 2b1oA4 LYS 174 HD3 -0.04 -0.09 -0.19 -0.04 1.68 1.32 2b1oA4 LYS 174 HE3 -0.09 -0.02 -0.16 -0.04 2.99 2.67 2b1oA4 LYS 174 HB2 0.03 -0.03 -0.22 -0.04 1.87 1.61 2b1oA4 LYS 174 HG2 -0.11 -0.14 -0.50 -0.04 1.46 0.67 2b1oA4 LYS 174 HD2 -0.05 0.19 -0.11 -0.04 1.69 1.68 2b1oA4 LYS 174 HE2 -0.07 -0.08 -0.19 -0.04 2.99 2.61 2b1oA4 TYR 175 H -0.32 0.44 0.12 -0.55 8.29 7.98 2b1oA4 TYR 175 HA -0.64 0.19 0.95 -0.75 4.56 4.31 2b1oA4 TYR 175 HB3 -1.46 0.13 0.10 -0.04 2.98 1.70 2b1oA4 TYR 175 HD2 -0.45 0.04 -0.16 -0.04 7.15 6.53 2b1oA4 TYR 175 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.69 2b1oA4 TYR 175 HB2 -3.11 -0.04 -0.12 -0.04 3.06 -0.26 2b1oA4 SER 176 H -0.45 0.56 0.01 -0.55 8.46 8.03 2b1oA4 SER 176 HA -0.30 0.12 0.56 -0.75 4.49 4.12 2b1oA4 SER 176 HB3 -0.21 -0.04 0.01 -0.04 3.93 3.64 2b1oA4 SER 176 HB2 -0.28 -0.15 0.09 -0.04 3.95 3.57 2b1oA4 PRO 177 HA -0.48 0.13 0.27 -0.51 4.44 3.86 2b1oA4 PRO 177 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2b1oA4 PRO 177 HG3 -0.06 -0.04 0.07 -0.04 2.03 1.96 2b1oA4 PRO 177 HD3 -0.22 0.44 0.21 -0.04 3.65 4.04 2b1oA4 PRO 177 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 2b1oA4 PRO 177 HG2 -0.08 0.02 0.03 -0.04 2.03 1.97 2b1oA4 PRO 177 HD2 -0.18 0.02 0.20 -0.04 3.68 3.68 2b1oA4 THR 178 H -0.19 0.08 -0.36 -0.55 8.28 7.26 2b1oA4 THR 178 HA -0.06 0.07 0.31 -0.75 4.39 3.97 2b1oA4 THR 178 HB -0.16 -0.03 -0.02 -0.04 4.32 4.07 2b1oA4 THR 178 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.08 2b1oA4 THR 179 H -0.26 0.09 -0.23 -0.55 8.28 7.33 2b1oA4 THR 179 HA -1.20 0.20 0.56 -0.75 4.39 3.19 2b1oA4 THR 179 HB -1.02 -0.00 0.10 -0.04 4.32 3.35 2b1oA4 THR 179 HG23 -0.39 0.01 -0.20 -0.04 1.22 0.60 2b1oA4 GLY 180 H -0.16 0.16 -0.18 -0.55 8.43 7.71 2b1oA4 GLY 180 HA2 -0.39 0.09 0.25 -0.51 4.01 3.45 2b1oA4 GLY 180 HA3 0.52 0.01 0.36 -0.51 4.01 4.39 2b1oA4 GLN 181 H -0.30 0.14 -0.08 -0.55 8.47 7.68 2b1oA4 GLN 181 HA -0.13 0.15 0.62 -0.75 4.36 4.25 2b1oA4 GLN 181 HB3 -0.16 -0.10 -0.01 -0.04 2.02 1.71 2b1oA4 GLN 181 HG3 -0.06 0.06 0.24 -0.04 2.39 2.58 2b1oA4 GLN 181 HE21 0.00 0.12 0.02 -0.04 6.97 7.07 2b1oA4 GLN 181 HE22 -0.03 -0.08 -0.05 -0.04 7.69 7.49 2b1oA4 GLN 181 HB2 -0.12 -0.04 -0.02 -0.04 2.15 1.93 2b1oA4 GLN 181 HG2 -0.04 0.15 0.10 -0.04 2.40 2.56 2b1oA4 VAL 182 H -0.05 0.60 0.32 -0.55 8.24 8.56 2b1oA4 VAL 182 HA -0.08 0.19 0.95 -0.75 4.13 4.43 2b1oA4 VAL 182 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 2b1oA4 VAL 182 HG13 0.44 -0.00 -0.11 -0.04 0.97 1.25 2b1oA4 VAL 182 HG23 0.07 0.01 -0.24 -0.04 0.95 0.76 2b1oA4 THR 183 H 0.11 0.79 0.34 -0.55 8.28 8.98 2b1oA4 THR 183 HA 0.08 0.11 0.78 -0.75 4.39 4.60 2b1oA4 THR 183 HB -0.03 0.00 -0.07 -0.04 4.32 4.19 2b1oA4 THR 183 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.96 2b1oA4 VAL 184 H -0.23 0.18 0.12 -0.55 8.24 7.76 2b1oA4 VAL 184 HA -0.23 0.29 0.94 -0.75 4.13 4.38 2b1oA4 VAL 184 HB -0.51 -0.01 -0.17 -0.04 2.12 1.40 2b1oA4 VAL 184 HG13 -0.62 0.01 -0.17 -0.04 0.97 0.15 2b1oA4 VAL 184 HG23 -0.93 -0.00 -0.11 -0.04 0.95 -0.14 2b1oA4 ILE 185 H -0.17 0.77 0.26 -0.55 8.25 8.57 2b1oA4 ILE 185 HA -0.17 0.11 0.84 -0.75 4.18 4.20 2b1oA4 ILE 185 HB -0.05 0.02 0.00 -0.04 1.89 1.82 2b1oA4 ILE 185 HG13 -0.11 0.02 -0.50 -0.04 1.21 0.58 2b1oA4 ILE 185 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.50 2b1oA4 ILE 185 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.57 2b1oA4 ILE 185 HG12 -0.12 0.00 -0.09 -0.04 1.49 1.25 2b1oA4 LYS 186 H -0.21 0.32 0.18 -0.55 8.42 8.15 2b1oA4 LYS 186 HA -0.11 0.10 0.76 -0.75 4.32 4.31 2b1oA4 LYS 186 HB3 -0.79 0.02 -0.07 -0.04 1.79 0.91 2b1oA4 LYS 186 HG3 -1.11 0.02 -0.03 -0.04 1.46 0.30 2b1oA4 LYS 186 HD3 -0.40 -0.10 -0.29 -0.04 1.68 0.84 2b1oA4 LYS 186 HE3 -0.24 -0.05 0.05 -0.04 2.99 2.71 2b1oA4 LYS 186 HB2 -1.16 0.04 0.08 -0.04 1.87 0.79 2b1oA4 LYS 186 HG2 -0.41 -0.01 0.00 -0.04 1.46 1.00 2b1oA4 LYS 186 HD2 -0.57 -0.00 -0.11 -0.04 1.69 0.96 2b1oA4 LYS 186 HE2 -0.28 0.07 0.01 -0.04 2.99 2.75 2b1oA4 LYS 187 H 0.05 0.25 0.20 -0.55 8.42 8.37 2b1oA4 LYS 187 HA -0.02 0.18 0.89 -0.75 4.32 4.62 2b1oA4 LYS 187 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2b1oA4 LYS 187 HG3 -0.04 0.09 0.08 -0.04 1.46 1.54 2b1oA4 LYS 187 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.60 2b1oA4 LYS 187 HE3 -0.16 -0.02 -0.12 -0.04 2.99 2.65 2b1oA4 LYS 187 HB2 -0.03 0.03 -0.16 -0.04 1.87 1.67 2b1oA4 LYS 187 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 2b1oA4 LYS 187 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.55 2b1oA4 LYS 187 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.84 2b1oA4 ASP 188 H 0.04 0.22 0.17 -0.55 8.40 8.28 2b1oA4 ASP 188 HA 0.12 0.29 0.34 -0.75 4.63 4.62 2b1oA4 ASP 188 HB3 0.04 0.06 0.10 -0.04 2.70 2.87 2b1oA4 ASP 188 HB2 0.03 -0.03 0.08 -0.04 2.71 2.76 2b1oA4 GLU 189 H 0.05 -0.04 -0.49 -0.55 8.60 7.57 2b1oA4 GLU 189 HA 0.04 0.09 0.49 -0.75 4.29 4.15 2b1oA4 GLU 189 HB3 0.04 0.04 0.07 -0.04 1.99 2.09 2b1oA4 GLU 189 HG3 0.02 -0.10 0.00 -0.04 2.34 2.22 2b1oA4 GLU 189 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.03 2b1oA4 GLU 189 HG2 0.02 0.05 0.01 -0.04 2.34 2.37 2b1oA4 THR 190 H 0.10 0.35 -0.10 -0.55 8.28 8.08 2b1oA4 THR 190 HA 0.06 0.12 0.76 -0.75 4.39 4.58 2b1oA4 THR 190 HB 0.12 0.01 -0.14 -0.04 4.32 4.26 2b1oA4 THR 190 HG23 0.21 0.02 0.04 -0.04 1.22 1.46 2b1oA4 PHE 191 H 0.21 0.44 0.33 -0.55 8.34 8.76 2b1oA4 PHE 191 HA -0.02 0.11 0.66 -0.75 4.62 4.61 2b1oA4 PHE 191 HB3 -0.00 -0.07 -0.09 -0.04 3.06 2.86 2b1oA4 PHE 191 HD2 -0.01 0.08 -0.06 -0.04 7.28 7.25 2b1oA4 PHE 191 HE2 0.06 -0.03 -0.01 -0.04 7.38 7.36 2b1oA4 PHE 191 HZ 0.04 -0.16 -0.18 -0.04 7.32 6.98 2b1oA4 PHE 191 HB2 0.01 -0.16 0.19 -0.04 3.15 3.15 2b1oA4 PRO 192 HA -0.10 0.18 0.52 -0.51 4.44 4.52 2b1oA4 PRO 192 HB3 -0.14 0.17 0.15 -0.04 2.02 2.16 2b1oA4 PRO 192 HG3 -0.27 0.08 -0.03 -0.04 2.03 1.78 2b1oA4 PRO 192 HD3 -0.35 0.20 0.20 -0.04 3.65 3.66 2b1oA4 PRO 192 HB2 -0.18 -0.17 0.14 -0.04 2.28 2.03 2b1oA4 PRO 192 HG2 -0.48 -0.07 0.02 -0.04 2.03 1.45 2b1oA4 PRO 192 HD2 -1.64 0.07 0.14 -0.04 3.68 2.22 2b1oA4 LYS 193 H -0.07 0.18 0.12 -0.55 8.42 8.09 2b1oA4 LYS 193 HA -0.01 0.22 0.71 -0.75 4.32 4.49 2b1oA4 LYS 193 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.85 2b1oA4 LYS 193 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2b1oA4 LYS 193 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 2b1oA4 LYS 193 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 2b1oA4 LYS 193 HB2 0.00 0.05 -0.03 -0.04 1.87 1.86 2b1oA4 LYS 193 HG2 0.02 0.01 0.11 -0.04 1.46 1.55 2b1oA4 LYS 193 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2b1oA4 LYS 193 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2b1oA4 ASN 194 H -0.11 0.06 -0.16 -0.55 8.53 7.77 2b1oA4 ASN 194 HA -0.01 0.14 0.78 -0.75 4.76 4.92 2b1oA4 ASN 194 HB3 0.00 0.17 0.04 -0.04 2.79 2.95 2b1oA4 ASN 194 HD21 -0.02 0.23 0.13 -0.04 7.03 7.32 2b1oA4 ASN 194 HD22 -0.02 0.14 0.04 -0.04 7.74 7.87 2b1oA4 ASN 194 HB2 -0.05 -0.00 0.05 -0.04 2.88 2.84 2b1oA4 MET 195 H -0.12 0.08 0.04 -0.55 8.47 7.92 2b1oA4 MET 195 HA 0.05 0.28 0.94 -0.75 4.52 5.04 2b1oA4 MET 195 HB3 -0.06 -0.01 -0.06 -0.04 2.03 1.86 2b1oA4 MET 195 HG3 0.16 0.04 -0.41 -0.04 2.56 2.32 2b1oA4 MET 195 HE3 0.09 0.00 -0.23 -0.04 2.10 1.92 2b1oA4 MET 195 HB2 0.02 -0.03 -0.14 -0.04 2.15 1.96 2b1oA4 MET 195 HG2 0.33 -0.01 -0.32 -0.04 2.63 2.59 2b1oA4 THR 196 H 0.11 0.67 0.25 -0.55 8.28 8.77 2b1oA4 THR 196 HA 0.36 0.12 0.74 -0.75 4.39 4.85 2b1oA4 THR 196 HB 0.06 0.04 -0.05 -0.04 4.32 4.33 2b1oA4 THR 196 HG23 0.12 0.01 -0.25 -0.04 1.22 1.06 2b1oA4 VAL 197 H -0.03 0.21 0.11 -0.55 8.24 7.97 2b1oA4 VAL 197 HA -0.27 0.33 0.97 -0.75 4.13 4.40 2b1oA4 VAL 197 HB -1.33 -0.05 -0.15 -0.04 2.12 0.56 2b1oA4 VAL 197 HG13 -0.53 0.01 -0.10 -0.04 0.97 0.31 2b1oA4 VAL 197 HG23 -0.80 0.00 -0.27 -0.04 0.95 -0.16 2b1oA4 THR 198 H -0.14 0.35 0.27 -0.55 8.28 8.21 2b1oA4 THR 198 HA -0.15 0.19 0.76 -0.75 4.39 4.44 2b1oA4 THR 198 HB -0.05 0.03 -0.13 -0.04 4.32 4.13 2b1oA4 THR 198 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 2b1oA4 GLN 199 H -0.05 0.18 0.09 -0.55 8.47 8.15 2b1oA4 GLN 199 HA 0.30 0.11 0.60 -0.75 4.36 4.62 2b1oA4 GLN 199 HB3 0.02 -0.02 0.20 -0.04 2.02 2.18 2b1oA4 GLN 199 HG3 0.35 0.15 0.06 -0.04 2.39 2.91 2b1oA4 GLN 199 HE21 0.04 -0.08 0.16 -0.04 6.97 7.05 2b1oA4 GLN 199 HE22 0.14 -0.08 0.09 -0.04 7.69 7.80 2b1oA4 GLN 199 HB2 -0.03 -0.04 0.13 -0.04 2.15 2.17 2b1oA4 GLN 199 HG2 0.10 -0.03 -0.06 -0.04 2.40 2.36 2b1oA4 ASP 200 H 0.24 0.26 0.41 -0.55 8.40 8.77 2b1oA4 ASP 200 HA 0.08 0.01 0.37 -0.75 4.63 4.34 2b1oA4 ASP 200 HB3 0.14 0.01 -0.19 -0.04 2.70 2.63 2b1oA4 ASP 200 HB2 0.19 -0.08 -0.01 -0.04 2.71 2.77 2b1oA4 ASP 201 H 0.07 0.58 0.10 -0.55 8.40 8.60 2b1oA4 ASP 201 HA 0.01 0.22 0.58 -0.75 4.63 4.69 2b1oA4 ASP 201 HB3 -0.05 -0.07 0.23 -0.04 2.70 2.77 2b1oA4 ASP 201 HB2 -0.11 -0.12 0.00 -0.04 2.71 2.43 2b1oA4 ASN 202 H -0.02 0.35 0.16 -0.55 8.53 8.47 2b1oA4 ASN 202 HA -0.03 0.09 0.41 -0.75 4.76 4.47 2b1oA4 ASN 202 HB3 -0.13 -0.11 0.11 -0.04 2.79 2.62 2b1oA4 ASN 202 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 2b1oA4 ASN 202 HD22 0.01 0.42 0.10 -0.04 7.74 8.23 2b1oA4 ASN 202 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 2b1oA4 THR 203 H -0.22 0.03 -0.13 -0.55 8.28 7.41 2b1oA4 THR 203 HA -0.38 0.20 0.74 -0.75 4.39 4.20 2b1oA4 THR 203 HB -0.23 0.13 0.26 -0.04 4.32 4.44 2b1oA4 THR 203 HG23 -0.27 0.01 -0.11 -0.04 1.22 0.81 2b1oA4 SER 204 H -0.29 0.33 -0.26 -0.55 8.46 7.70 2b1oA4 SER 204 HA -0.22 0.30 0.95 -0.75 4.49 4.76 2b1oA4 SER 204 HB3 -0.15 -0.08 -0.03 -0.04 3.93 3.63 2b1oA4 SER 204 HB2 -0.27 -0.03 -0.15 -0.04 3.95 3.46 2b1oA4 PHE 205 H 0.16 0.76 0.33 -0.55 8.34 9.04 2b1oA4 PHE 205 HA 0.06 0.10 1.01 -0.75 4.62 5.03 2b1oA4 PHE 205 HB3 -0.06 -0.02 -0.05 -0.04 3.06 2.89 2b1oA4 PHE 205 HD2 0.24 0.01 -0.16 -0.04 7.28 7.33 2b1oA4 PHE 205 HE2 0.27 0.10 -0.19 -0.04 7.38 7.52 2b1oA4 PHE 205 HZ 0.11 -0.01 -0.68 -0.04 7.32 6.70 2b1oA4 PHE 205 HB2 0.21 0.01 0.00 -0.04 3.15 3.33 2b1oA4 ILE 206 H 0.12 0.45 0.26 -0.55 8.25 8.53 2b1oA4 ILE 206 HA 0.18 0.17 1.04 -0.75 4.18 4.81 2b1oA4 ILE 206 HB 0.22 0.00 -0.22 -0.04 1.89 1.85 2b1oA4 ILE 206 HG13 0.01 0.03 -0.14 -0.04 1.21 1.07 2b1oA4 ILE 206 HG23 0.08 0.02 0.04 -0.04 0.93 1.03 2b1oA4 ILE 206 HD13 0.05 0.00 -0.12 -0.04 0.88 0.77 2b1oA4 ILE 206 HG12 0.05 -0.01 -0.25 -0.04 1.49 1.24 2b1oA4 PHE 207 H 0.33 0.74 0.28 -0.55 8.34 9.13 2b1oA4 PHE 207 HA 0.09 0.10 0.55 -0.75 4.62 4.60 2b1oA4 PHE 207 HB3 0.07 -0.03 -0.10 -0.04 3.06 2.97 2b1oA4 PHE 207 HD2 0.15 0.01 -0.19 -0.04 7.28 7.21 2b1oA4 PHE 207 HE2 0.27 0.03 -0.19 -0.04 7.38 7.45 2b1oA4 PHE 207 HZ 0.15 0.04 -0.19 -0.04 7.32 7.27 2b1oA4 PHE 207 HB2 0.06 0.07 0.13 -0.04 3.15 3.38 2b1oA4 ASN 208 H 0.08 0.74 0.33 -0.55 8.53 9.13 2b1oA4 ASN 208 HA 0.05 0.14 0.67 -0.75 4.76 4.87 2b1oA4 ASN 208 HB3 0.03 -0.02 -0.01 -0.04 2.79 2.75 2b1oA4 ASN 208 HD21 0.01 0.33 0.20 -0.04 7.03 7.52 2b1oA4 ASN 208 HD22 0.01 -0.07 0.02 -0.04 7.74 7.67 2b1oA4 ASN 208 HB2 0.04 0.03 0.23 -0.04 2.88 3.14 2b1oA4 LEU 209 H 0.03 0.58 0.23 -0.55 8.37 8.66 2b1oA4 LEU 209 HA 0.05 0.24 0.98 -0.75 4.35 4.87 2b1oA4 LEU 209 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 2b1oA4 LEU 209 HG 0.06 -0.14 -0.18 -0.04 1.64 1.33 2b1oA4 LEU 209 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 2b1oA4 LEU 209 HD23 0.17 0.00 -0.15 -0.04 0.89 0.87 2b1oA4 LEU 209 HB2 0.08 0.04 -0.22 -0.04 1.64 1.50 2b1oA4 ASN 210 H 0.02 0.51 0.18 -0.55 8.53 8.70 2b1oA4 ASN 210 HA 0.00 -0.04 0.75 -0.75 4.76 4.72 2b1oA4 ASN 210 HB3 0.01 -0.01 -0.15 -0.04 2.79 2.60 2b1oA4 ASN 210 HD21 0.02 -0.09 -0.21 -0.04 7.03 6.72 2b1oA4 ASN 210 HD22 0.02 0.05 -0.13 -0.04 7.74 7.64 2b1oA4 ASN 210 HB2 0.01 0.04 0.10 -0.04 2.88 2.98 2b1oA4 SER 211 H 0.03 0.17 -0.06 -0.55 8.46 8.05 2b1oA4 SER 211 HA 0.02 0.08 0.75 -0.75 4.49 4.59 2b1oA4 SER 211 HB3 0.01 -0.04 0.02 -0.04 3.93 3.89 2b1oA4 SER 211 HB2 0.01 0.12 0.18 -0.04 3.95 4.22 2b1oA4 GLU 212 H 0.04 0.18 0.09 -0.55 8.60 8.37 2b1oA4 GLU 212 HA 0.12 0.03 0.32 -0.75 4.29 4.01 2b1oA4 GLU 212 HB3 0.04 0.03 0.06 -0.04 1.99 2.09 2b1oA4 GLU 212 HG3 0.07 0.03 0.00 -0.04 2.34 2.40 2b1oA4 GLU 212 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 2b1oA4 GLU 212 HG2 0.16 -0.05 0.03 -0.04 2.34 2.45 2b1oA4 LYS 213 H 0.03 0.01 -0.18 -0.55 8.42 7.73 2b1oA4 LYS 213 HA 0.02 0.04 0.15 -0.75 4.32 3.78 2b1oA4 LYS 213 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 2b1oA4 LYS 213 HG3 0.01 0.05 -0.03 -0.04 1.46 1.44 2b1oA4 LYS 213 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2b1oA4 LYS 213 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2b1oA4 LYS 213 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 2b1oA4 LYS 213 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 2b1oA4 LYS 213 HD2 0.02 -0.06 0.04 -0.04 1.69 1.64 2b1oA4 LYS 213 HE2 0.01 0.04 0.01 -0.04 2.99 3.01