============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 6 0.900 -4.793 18.192 24.216 -99.200 -91.000 PHE 10 1.000 -6.463 6.408 24.763 -99.200 -91.000 PHE 12 1.000 -3.546 0.041 24.429 -99.200 -91.000 HIS 16 0.900 -8.027 -11.552 16.879 -99.200 -91.000 TYR 22 0.840 -12.436 -2.038 14.843 -99.200 -91.000 TYR 24 0.840 -12.550 -3.271 21.159 -99.200 -91.000 PHE 28 1.000 -19.639 2.828 31.504 -99.200 -91.000 PHE 72 1.000 -14.790 8.033 17.104 -99.200 -91.000 TYR 92 0.840 -13.369 -3.387 28.515 -99.200 -91.000 TYR 94 0.840 -20.404 -11.922 32.066 -99.200 -91.000 HIS 96 0.900 -12.461 -4.848 31.899 -99.200 -91.000 PHE 104 1.000 -23.941 -7.908 27.542 -99.200 -91.000 PHE 151 1.000 -33.903 -16.936 -3.820 -99.200 -91.000 PHE 156 1.000 -21.067 -11.096 -13.712 -99.200 -91.000 TYR 158 0.840 -14.449 -12.669 -14.964 -99.200 -91.000 HIS 161 0.900 -15.067 -21.258 -16.008 -99.200 -91.000 TYR 163 0.840 -18.112 -17.877 -12.189 -99.200 -91.000 PHE 165 1.000 -25.401 -11.549 -8.919 -99.200 -91.000 HIS 174 0.900 -22.852 -8.814 2.544 -99.200 -91.000 PHE 178 1.000 -25.045 -20.851 -2.880 -99.200 -91.000 HIS 197 0.900 -22.592 -5.677 -14.007 -99.200 -91.000 PHE 200 1.000 -24.340 -6.104 -7.527 -99.200 -91.000 PHE 208 1.000 -16.129 -15.590 -5.235 -99.200 -91.000 PHE 219 1.000 -17.671 -15.533 4.015 -99.200 -91.000 TRP 222 1.040 -13.045 -7.933 -4.289 -99.200 -91.000 TRP6 222 1.020 -10.724 -8.005 -4.652 -99.200 -91.000 HIS 258 0.900 -15.578 -24.820 9.319 -99.200 -91.000 TRP 268 1.040 -33.199 -15.666 8.048 -99.200 -91.000 TRP6 268 1.020 -33.756 -16.155 5.798 -99.200 -91.000 TYR 288 0.840 -1.928 6.315 21.829 -99.200 -91.000 TYR 290 0.840 -3.817 11.360 23.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otnA1 VAL -5 HA 0.01 -0.04 0.21 -0.75 4.13 3.56 2otnA1 VAL -5 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 2otnA1 VAL -5 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 2otnA1 VAL -5 HG23 0.01 -0.02 0.03 -0.04 0.95 0.92 2otnA1 PRO -4 HA 0.02 -0.02 0.50 -0.51 4.44 4.44 2otnA1 PRO -4 HB2 0.02 0.01 -0.01 -0.04 2.28 2.27 2otnA1 PRO -4 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 2otnA1 PRO -4 HG2 0.02 -0.00 0.06 -0.04 2.03 2.07 2otnA1 PRO -4 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 2otnA1 PRO -4 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 2otnA1 PRO -4 HD3 0.01 0.13 0.11 -0.04 3.65 3.87 2otnA1 ARG -3 H 0.02 0.15 0.21 -0.55 8.46 8.30 2otnA1 ARG -3 HA 0.01 0.16 0.04 -0.75 4.34 3.80 2otnA1 ARG -3 HB2 0.01 0.11 -0.01 -0.04 1.90 1.97 2otnA1 ARG -3 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 2otnA1 ARG -3 HG2 0.01 -0.01 0.19 -0.04 1.67 1.82 2otnA1 ARG -3 HG3 0.01 0.12 0.15 -0.04 1.67 1.90 2otnA1 ARG -3 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 2otnA1 ARG -3 HD3 0.00 -0.08 0.08 -0.04 3.22 3.19 2otnA1 GLY -2 H 0.01 0.08 0.14 -0.55 8.43 8.11 2otnA1 GLY -2 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2otnA1 GLY -2 HA3 0.02 0.08 0.69 -0.51 4.01 4.29 2otnA1 SER -1 H 0.03 0.26 0.23 -0.55 8.46 8.43 2otnA1 SER -1 HA -0.03 0.32 0.64 -0.75 4.49 4.66 2otnA1 SER -1 HB2 -0.08 -0.03 -0.13 -0.04 3.95 3.68 2otnA1 SER -1 HB3 -0.03 0.06 -0.19 -0.04 3.93 3.73 2otnA1 HIS 0 H -0.35 0.44 0.25 -0.55 8.41 8.20 2otnA1 HIS 0 HA -0.04 0.17 0.90 -0.75 4.63 4.90 2otnA1 HIS 0 HB2 -0.06 0.07 -0.05 -0.04 3.26 3.19 2otnA1 HIS 0 HB3 -0.02 0.05 0.03 -0.04 3.20 3.21 2otnA1 HIS 0 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 2otnA1 HIS 0 HE1 0.04 0.03 -0.05 -0.04 7.75 7.71 2otnA1 MET 1 H -0.02 0.20 0.16 -0.55 8.47 8.26 2otnA1 MET 1 HA -0.20 0.26 1.04 -0.75 4.52 4.87 2otnA1 MET 1 HB2 -0.07 -0.03 0.17 -0.04 2.15 2.18 2otnA1 MET 1 HB3 -0.12 0.06 0.06 -0.04 2.03 1.99 2otnA1 MET 1 HG2 -0.10 0.02 -0.01 -0.04 2.63 2.51 2otnA1 MET 1 HG3 -0.07 -0.07 -0.09 -0.04 2.56 2.29 2otnA1 MET 1 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 2otnA1 SER 2 H -0.57 0.65 0.33 -0.55 8.46 8.32 2otnA1 SER 2 HA -0.17 0.16 0.72 -0.75 4.49 4.44 2otnA1 SER 2 HB2 -0.15 -0.03 -0.27 -0.04 3.95 3.46 2otnA1 SER 2 HB3 -0.67 -0.01 -0.05 -0.04 3.93 3.16 2otnA1 GLN 3 H -0.04 0.31 0.26 -0.55 8.47 8.46 2otnA1 GLN 3 HA -0.12 0.24 0.73 -0.75 4.36 4.46 2otnA1 GLN 3 HB2 -0.05 0.06 -0.00 -0.04 2.15 2.12 2otnA1 GLN 3 HB3 -0.11 0.02 -0.16 -0.04 2.02 1.73 2otnA1 GLN 3 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.24 2otnA1 GLN 3 HG3 0.04 -0.01 -0.26 -0.04 2.39 2.13 2otnA1 GLN 3 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 2otnA1 GLN 3 HE22 0.03 -0.02 -0.10 -0.04 7.69 7.56 2otnA1 PHE 4 H -0.23 0.52 0.34 -0.55 8.34 8.41 2otnA1 PHE 4 HA 0.13 0.11 0.61 -0.75 4.62 4.72 2otnA1 PHE 4 HB2 0.15 0.07 0.12 -0.04 3.15 3.45 2otnA1 PHE 4 HB3 0.17 0.08 0.06 -0.04 3.06 3.33 2otnA1 PHE 4 HD2 0.29 0.12 -0.35 -0.04 7.28 7.31 2otnA1 PHE 4 HE2 -0.08 -0.03 -0.19 -0.04 7.38 7.04 2otnA1 PHE 4 HZ -0.18 -0.00 -0.17 -0.04 7.32 6.93 2otnA1 SER 5 H 0.28 0.12 0.20 -0.55 8.46 8.51 2otnA1 SER 5 HA 0.20 0.32 1.03 -0.75 4.49 5.28 2otnA1 SER 5 HB2 0.16 -0.06 0.14 -0.04 3.95 4.15 2otnA1 SER 5 HB3 0.10 0.05 0.14 -0.04 3.93 4.18 2otnA1 PHE 6 H -0.07 0.55 0.42 -0.55 8.34 8.69 2otnA1 PHE 6 HA 0.17 0.25 0.86 -0.75 4.62 5.14 2otnA1 PHE 6 HB2 0.19 0.01 0.00 -0.04 3.15 3.30 2otnA1 PHE 6 HB3 0.40 0.03 -0.31 -0.04 3.06 3.13 2otnA1 PHE 6 HD2 0.13 -0.01 -0.36 -0.04 7.28 7.00 2otnA1 PHE 6 HE2 0.08 0.03 -0.39 -0.04 7.38 7.06 2otnA1 PHE 6 HZ 0.06 0.07 -0.22 -0.04 7.32 7.19 2otnA1 THR 7 H 0.34 0.54 0.32 -0.55 8.28 8.92 2otnA1 THR 7 HA 0.00 0.23 0.99 -0.75 4.39 4.86 2otnA1 THR 7 HB 0.17 -0.09 0.12 -0.04 4.32 4.48 2otnA1 THR 7 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 2otnA1 LYS 8 H 0.27 0.38 0.21 -0.55 8.42 8.72 2otnA1 LYS 8 HA 0.35 0.27 1.15 -0.75 4.32 5.34 2otnA1 LYS 8 HB2 0.35 0.01 0.09 -0.04 1.87 2.28 2otnA1 LYS 8 HB3 0.21 -0.14 0.17 -0.04 1.79 1.99 2otnA1 LYS 8 HG2 0.18 -0.01 -0.03 -0.04 1.46 1.55 2otnA1 LYS 8 HG3 0.15 0.04 -0.05 -0.04 1.46 1.56 2otnA1 LYS 8 HD2 0.09 0.06 -0.06 -0.04 1.69 1.73 2otnA1 LYS 8 HD3 0.10 -0.08 -0.06 -0.04 1.68 1.60 2otnA1 LYS 8 HE2 0.04 -0.15 -0.08 -0.04 2.99 2.76 2otnA1 LYS 8 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 2otnA1 MET 9 H 0.40 0.46 0.37 -0.55 8.47 9.15 2otnA1 MET 9 HA 0.12 0.25 1.02 -0.75 4.52 5.16 2otnA1 MET 9 HB2 -0.25 -0.10 -0.03 -0.04 2.15 1.73 2otnA1 MET 9 HB3 -0.08 0.03 -0.01 -0.04 2.03 1.93 2otnA1 MET 9 HG2 -0.00 0.05 -0.22 -0.04 2.63 2.41 2otnA1 MET 9 HG3 -0.06 0.02 -0.39 -0.04 2.56 2.09 2otnA1 MET 9 HE3 -0.06 -0.02 -0.17 -0.04 2.10 1.80 2otnA1 HIS 10 H 0.03 0.62 0.34 -0.55 8.41 8.85 2otnA1 HIS 10 HA 0.15 0.23 0.65 -0.75 4.63 4.90 2otnA1 HIS 10 HB2 0.05 -0.04 -0.28 -0.04 3.26 2.96 2otnA1 HIS 10 HB3 0.06 0.06 -0.28 -0.04 3.20 3.01 2otnA1 HIS 10 HD2 0.04 0.08 -0.14 -0.04 6.97 6.90 2otnA1 HIS 10 HE1 0.02 0.09 -0.06 -0.04 7.75 7.76 2otnA1 GLY 11 H 0.16 0.53 0.17 -0.55 8.43 8.74 2otnA1 GLY 11 HA2 -0.11 0.17 0.59 -0.51 4.01 4.15 2otnA1 GLY 11 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 2otnA1 LEU 12 H 0.03 0.23 -0.04 -0.55 8.37 8.04 2otnA1 LEU 12 HA 0.13 0.22 0.21 -0.75 4.35 4.16 2otnA1 LEU 12 HB2 0.04 0.06 -0.18 -0.04 1.64 1.52 2otnA1 LEU 12 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.62 2otnA1 LEU 12 HG 0.00 -0.03 -0.25 -0.04 1.64 1.32 2otnA1 LEU 12 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.59 2otnA1 LEU 12 HD23 0.03 0.04 -0.28 -0.04 0.89 0.64 2otnA1 GLY 13 H 0.81 0.03 -0.42 -0.55 8.43 8.31 2otnA1 GLY 13 HA2 -0.18 0.02 0.16 -0.51 4.01 3.51 2otnA1 GLY 13 HA3 -0.02 0.11 0.32 -0.51 4.01 3.90 2otnA1 ASN 14 H 0.12 0.40 -0.42 -0.55 8.53 8.09 2otnA1 ASN 14 HA -0.03 0.15 0.83 -0.75 4.76 4.95 2otnA1 ASN 14 HB2 0.05 0.07 0.10 -0.04 2.88 3.07 2otnA1 ASN 14 HB3 0.13 -0.03 0.19 -0.04 2.79 3.03 2otnA1 ASN 14 HD21 -0.15 0.02 -0.02 -0.04 7.03 6.83 2otnA1 ASN 14 HD22 -0.12 0.02 0.14 -0.04 7.74 7.73 2otnA1 SER 15 H -0.14 0.21 0.09 -0.55 8.46 8.07 2otnA1 SER 15 HA 0.18 0.23 1.08 -0.75 4.49 5.22 2otnA1 SER 15 HB2 0.09 0.13 0.02 -0.04 3.95 4.15 2otnA1 SER 15 HB3 0.06 -0.07 -0.18 -0.04 3.93 3.70 2otnA1 TYR 16 H 0.34 0.52 0.38 -0.55 8.29 8.98 2otnA1 TYR 16 HA -0.06 0.15 0.82 -0.75 4.56 4.72 2otnA1 TYR 16 HB2 -0.43 -0.06 -0.11 -0.04 3.06 2.41 2otnA1 TYR 16 HB3 -0.41 0.04 -0.17 -0.04 2.98 2.40 2otnA1 TYR 16 HD2 -0.01 -0.04 -0.47 -0.04 7.15 6.59 2otnA1 TYR 16 HE2 -0.01 0.03 -0.30 -0.04 6.85 6.53 2otnA1 ILE 17 H -0.02 0.57 0.36 -0.55 8.25 8.62 2otnA1 ILE 17 HA 0.17 0.13 0.85 -0.75 4.18 4.57 2otnA1 ILE 17 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 2otnA1 ILE 17 HG12 -0.10 -0.01 -0.11 -0.04 1.49 1.23 2otnA1 ILE 17 HG13 -0.27 0.03 -0.17 -0.04 1.21 0.76 2otnA1 ILE 17 HG23 -0.08 0.00 -0.21 -0.04 0.93 0.59 2otnA1 ILE 17 HD13 -0.18 0.03 -0.14 -0.04 0.88 0.54 2otnA1 TYR 18 H 0.38 0.66 0.32 -0.55 8.29 9.10 2otnA1 TYR 18 HA -0.03 0.30 0.85 -0.75 4.56 4.92 2otnA1 TYR 18 HB2 -0.02 0.11 0.20 -0.04 3.06 3.31 2otnA1 TYR 18 HB3 -0.24 -0.02 -0.02 -0.04 2.98 2.66 2otnA1 TYR 18 HD2 0.01 0.13 -0.05 -0.04 7.15 7.21 2otnA1 TYR 18 HE2 0.08 0.03 -0.04 -0.04 6.85 6.88 2otnA1 VAL 19 H -0.07 0.57 0.37 -0.55 8.24 8.56 2otnA1 VAL 19 HA 0.01 0.22 0.98 -0.75 4.13 4.59 2otnA1 VAL 19 HB -0.22 -0.07 0.03 -0.04 2.12 1.82 2otnA1 VAL 19 HG13 -0.32 0.06 -0.14 -0.04 0.97 0.53 2otnA1 VAL 19 HG23 -0.26 0.03 -0.32 -0.04 0.95 0.36 2otnA1 ASN 20 H -0.01 0.25 0.12 -0.55 8.53 8.35 2otnA1 ASN 20 HA 0.00 0.13 0.78 -0.75 4.76 4.92 2otnA1 ASN 20 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 2otnA1 ASN 20 HB3 0.11 0.02 0.21 -0.04 2.79 3.09 2otnA1 ASN 20 HD21 0.14 0.10 -0.02 -0.04 7.03 7.20 2otnA1 ASN 20 HD22 0.21 0.03 0.00 -0.04 7.74 7.94 2otnA1 MET 21 H 0.04 0.98 0.45 -0.55 8.47 9.40 2otnA1 MET 21 HA -0.02 0.10 0.60 -0.75 4.52 4.45 2otnA1 MET 21 HB2 -0.12 0.04 0.08 -0.04 2.15 2.11 2otnA1 MET 21 HB3 -0.09 0.02 0.16 -0.04 2.03 2.07 2otnA1 MET 21 HG2 -0.07 0.06 -0.07 -0.04 2.63 2.51 2otnA1 MET 21 HG3 -0.08 -0.04 -0.08 -0.04 2.56 2.31 2otnA1 MET 21 HE3 -0.08 0.03 -0.14 -0.04 2.10 1.87 2otnA1 PHE 22 H 0.35 0.05 -0.16 -0.55 8.34 8.02 2otnA1 PHE 22 HA 0.01 0.15 0.80 -0.75 4.62 4.83 2otnA1 PHE 22 HB2 0.04 -0.04 0.01 -0.04 3.15 3.13 2otnA1 PHE 22 HB3 0.02 0.04 0.04 -0.04 3.06 3.13 2otnA1 PHE 22 HD2 0.02 -0.03 0.01 -0.04 7.28 7.23 2otnA1 PHE 22 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.22 2otnA1 PHE 22 HZ 0.01 0.24 0.06 -0.04 7.32 7.59 2otnA1 GLU 23 H 0.16 0.14 -0.15 -0.55 8.60 8.20 2otnA1 GLU 23 HA 0.10 0.20 0.81 -0.75 4.29 4.65 2otnA1 GLU 23 HB2 0.12 0.02 0.09 -0.04 2.09 2.28 2otnA1 GLU 23 HB3 0.10 -0.02 0.07 -0.04 1.99 2.10 2otnA1 GLU 23 HG2 0.10 0.06 -0.07 -0.04 2.34 2.39 2otnA1 GLU 23 HG3 0.15 -0.09 -0.17 -0.04 2.34 2.19 2otnA1 GLU 24 H 0.06 0.13 0.19 -0.55 8.60 8.43 2otnA1 GLU 24 HA 0.09 0.14 0.81 -0.75 4.29 4.57 2otnA1 GLU 24 HB2 0.04 0.30 0.10 -0.04 2.09 2.49 2otnA1 GLU 24 HB3 -0.02 -0.03 -0.17 -0.04 1.99 1.73 2otnA1 GLU 24 HG2 0.12 0.05 0.06 -0.04 2.34 2.53 2otnA1 GLU 24 HG3 0.21 0.03 0.13 -0.04 2.34 2.67 2otnA1 GLN 25 H 0.08 0.26 0.18 -0.55 8.47 8.44 2otnA1 GLN 25 HA -0.00 0.14 0.74 -0.75 4.36 4.49 2otnA1 GLN 25 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 2otnA1 GLN 25 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2otnA1 GLN 25 HG2 0.01 0.16 -0.21 -0.04 2.40 2.32 2otnA1 GLN 25 HG3 0.03 -0.03 -0.45 -0.04 2.39 1.90 2otnA1 GLN 25 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2otnA1 GLN 25 HE22 0.02 0.08 -0.13 -0.04 7.69 7.62 2otnA1 ILE 26 H -0.02 0.29 0.01 -0.55 8.25 7.99 2otnA1 ILE 26 HA 0.09 0.15 0.31 -0.75 4.18 3.98 2otnA1 ILE 26 HB -0.09 -0.05 -0.05 -0.04 1.89 1.66 2otnA1 ILE 26 HG12 0.14 0.10 -0.01 -0.04 1.49 1.67 2otnA1 ILE 26 HG13 -0.08 -0.09 -0.69 -0.04 1.21 0.30 2otnA1 ILE 26 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 2otnA1 ILE 26 HD13 -0.60 -0.01 -0.17 -0.04 0.88 0.05 2otnA1 PRO 27 HA -0.01 0.07 0.55 -0.51 4.44 4.54 2otnA1 PRO 27 HB2 -0.00 -0.07 -0.02 -0.04 2.28 2.14 2otnA1 PRO 27 HB3 -0.02 0.07 0.08 -0.04 2.02 2.10 2otnA1 PRO 27 HG2 -0.11 0.09 0.01 -0.04 2.03 1.98 2otnA1 PRO 27 HG3 -0.06 0.09 0.02 -0.04 2.03 2.04 2otnA1 PRO 27 HD2 0.07 0.10 0.09 -0.04 3.68 3.90 2otnA1 PRO 27 HD3 0.02 0.18 -0.01 -0.04 3.65 3.81 2otnA1 GLU 28 H -0.01 0.20 0.20 -0.55 8.60 8.44 2otnA1 GLU 28 HA -0.01 0.10 0.45 -0.75 4.29 4.07 2otnA1 GLU 28 HB2 -0.00 0.06 0.17 -0.04 2.09 2.28 2otnA1 GLU 28 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 2otnA1 GLU 28 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 2otnA1 GLU 28 HG3 0.02 -0.00 -0.17 -0.04 2.34 2.15 2otnA1 GLU 29 H 0.01 0.11 -0.22 -0.55 8.60 7.95 2otnA1 GLU 29 HA 0.02 0.11 0.40 -0.75 4.29 4.07 2otnA1 GLU 29 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 2otnA1 GLU 29 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 2otnA1 GLU 29 HG2 0.04 0.04 -0.32 -0.04 2.34 2.06 2otnA1 GLU 29 HG3 0.03 0.07 -0.06 -0.04 2.34 2.34 2otnA1 ASP 30 H 0.00 0.47 -0.60 -0.55 8.40 7.72 2otnA1 ASP 30 HA 0.03 0.19 0.83 -0.75 4.63 4.92 2otnA1 ASP 30 HB2 0.06 0.19 -0.04 -0.04 2.71 2.88 2otnA1 ASP 30 HB3 0.11 -0.06 0.00 -0.04 2.70 2.71 2otnA1 LEU 31 H -0.08 0.42 -0.09 -0.55 8.37 8.08 2otnA1 LEU 31 HA -0.30 0.04 0.20 -0.75 4.35 3.54 2otnA1 LEU 31 HB2 -0.15 0.11 0.14 -0.04 1.64 1.69 2otnA1 LEU 31 HB3 -0.89 -0.01 -0.08 -0.04 1.64 0.61 2otnA1 LEU 31 HG -0.10 0.09 -0.03 -0.04 1.64 1.56 2otnA1 LEU 31 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 2otnA1 LEU 31 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 2otnA1 ALA 32 H -0.09 0.19 -0.12 -0.55 8.40 7.83 2otnA1 ALA 32 HA -0.06 0.12 0.51 -0.75 4.34 4.17 2otnA1 ALA 32 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2otnA1 LEU 33 H -0.06 0.12 -0.38 -0.55 8.37 7.51 2otnA1 LEU 33 HA -0.03 0.09 0.34 -0.75 4.35 3.99 2otnA1 LEU 33 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 2otnA1 LEU 33 HB3 -0.01 0.09 0.08 -0.04 1.64 1.76 2otnA1 LEU 33 HG -0.00 0.01 -0.18 -0.04 1.64 1.42 2otnA1 LEU 33 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2otnA1 LEU 33 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2otnA1 VAL 34 H -0.12 0.68 -0.05 -0.55 8.24 8.20 2otnA1 VAL 34 HA -0.15 0.03 0.42 -0.75 4.13 3.69 2otnA1 VAL 34 HB -0.21 0.06 0.00 -0.04 2.12 1.93 2otnA1 VAL 34 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.62 2otnA1 VAL 34 HG23 -0.29 0.03 -0.08 -0.04 0.95 0.58 2otnA1 ALA 35 H -0.21 0.53 -0.29 -0.55 8.40 7.88 2otnA1 ALA 35 HA -0.15 -0.03 0.27 -0.75 4.34 3.67 2otnA1 ALA 35 HB3 -0.14 0.04 0.02 -0.04 1.41 1.29 2otnA1 GLU 36 H -0.06 0.48 -0.20 -0.55 8.60 8.26 2otnA1 GLU 36 HA -0.04 0.20 0.46 -0.75 4.29 4.15 2otnA1 GLU 36 HB2 -0.02 -0.00 -0.14 -0.04 2.09 1.89 2otnA1 GLU 36 HB3 -0.03 0.10 0.09 -0.04 1.99 2.11 2otnA1 GLU 36 HG2 -0.02 -0.03 -0.25 -0.04 2.34 2.00 2otnA1 GLU 36 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 2otnA1 LYS 37 H -0.05 0.60 -0.13 -0.55 8.42 8.28 2otnA1 LYS 37 HA -0.01 0.00 0.41 -0.75 4.32 3.97 2otnA1 LYS 37 HB2 -0.01 0.03 0.16 -0.04 1.87 2.00 2otnA1 LYS 37 HB3 0.09 -0.01 -0.04 -0.04 1.79 1.80 2otnA1 LYS 37 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 2otnA1 LYS 37 HG3 -0.01 0.19 0.08 -0.04 1.46 1.68 2otnA1 LYS 37 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 2otnA1 LYS 37 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 2otnA1 LYS 37 HE2 0.03 -0.04 0.05 -0.04 2.99 2.99 2otnA1 LYS 37 HE3 0.06 0.21 0.09 -0.04 2.99 3.32 2otnA1 VAL 38 H -0.14 0.70 -0.15 -0.55 8.24 8.09 2otnA1 VAL 38 HA -0.40 0.02 0.37 -0.75 4.13 3.37 2otnA1 VAL 38 HB -0.51 0.08 0.03 -0.04 2.12 1.68 2otnA1 VAL 38 HG13 -0.20 0.01 -0.15 -0.04 0.97 0.58 2otnA1 VAL 38 HG23 -1.05 -0.03 -0.04 -0.04 0.95 -0.21 2otnA1 SER 39 H -0.12 0.48 -0.36 -0.55 8.46 7.92 2otnA1 SER 39 HA -0.13 -0.06 0.50 -0.75 4.49 4.04 2otnA1 SER 39 HB2 -0.07 0.17 0.09 -0.04 3.95 4.10 2otnA1 SER 39 HB3 -0.08 0.08 0.04 -0.04 3.93 3.93 2otnA1 ASN 40 H -0.07 0.37 -0.44 -0.55 8.53 7.85 2otnA1 ASN 40 HA -0.04 0.05 0.45 -0.75 4.76 4.46 2otnA1 ASN 40 HB2 -0.03 0.24 0.13 -0.04 2.88 3.18 2otnA1 ASN 40 HB3 -0.02 0.07 0.13 -0.04 2.79 2.92 2otnA1 ASN 40 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2otnA1 ASN 40 HD22 -0.02 0.12 0.03 -0.04 7.74 7.83 2otnA1 ILE 41 H -0.04 0.15 0.19 -0.55 8.25 8.01 2otnA1 ILE 41 HA -0.03 0.25 0.05 -0.75 4.18 3.69 2otnA1 ILE 41 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 2otnA1 ILE 41 HG12 -0.02 0.07 0.10 -0.04 1.49 1.61 2otnA1 ILE 41 HG13 -0.03 0.07 0.10 -0.04 1.21 1.31 2otnA1 ILE 41 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2otnA1 ILE 41 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 2otnA1 ASN 42 H -0.02 -0.09 -0.34 -0.55 8.53 7.54 2otnA1 ASN 42 HA -0.01 0.17 0.50 -0.75 4.76 4.66 2otnA1 ASN 42 HB2 -0.01 -0.09 0.09 -0.04 2.88 2.83 2otnA1 ASN 42 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 2otnA1 ASN 42 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 2otnA1 ASN 42 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 2otnA1 THR 43 H -0.00 -0.06 -0.02 -0.55 8.28 7.66 2otnA1 THR 43 HA 0.01 0.20 0.82 -0.75 4.39 4.67 2otnA1 THR 43 HB 0.02 0.01 0.14 -0.04 4.32 4.44 2otnA1 THR 43 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2otnA1 GLY 44 H -0.00 0.13 -0.25 -0.55 8.43 7.76 2otnA1 GLY 44 HA2 0.10 0.09 0.81 -0.51 4.01 4.49 2otnA1 GLY 44 HA3 -0.04 0.04 0.36 -0.51 4.01 3.86 2otnA1 ILE 45 H -0.21 0.30 0.17 -0.55 8.25 7.96 2otnA1 ILE 45 HA -0.05 0.08 0.57 -0.75 4.18 4.03 2otnA1 ILE 45 HB -0.31 0.05 0.09 -0.04 1.89 1.67 2otnA1 ILE 45 HG12 -0.13 0.02 -0.05 -0.04 1.49 1.29 2otnA1 ILE 45 HG13 -0.38 -0.03 -0.01 -0.04 1.21 0.75 2otnA1 ILE 45 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 2otnA1 ILE 45 HD13 -1.06 -0.04 -0.10 -0.04 0.88 -0.35 2otnA1 GLY 46 H -0.13 0.32 -0.13 -0.55 8.43 7.94 2otnA1 GLY 46 HA2 -0.07 0.11 0.06 -0.51 4.01 3.60 2otnA1 GLY 46 HA3 -0.05 0.16 0.70 -0.51 4.01 4.31 2otnA1 ALA 47 H -0.10 0.59 0.31 -0.55 8.40 8.66 2otnA1 ALA 47 HA -0.12 0.06 0.39 -0.75 4.34 3.92 2otnA1 ALA 47 HB3 -0.12 0.04 -0.05 -0.04 1.41 1.23 2otnA1 ASP 48 H -0.36 0.61 0.31 -0.55 8.40 8.41 2otnA1 ASP 48 HA -0.18 0.11 0.82 -0.75 4.63 4.63 2otnA1 ASP 48 HB2 -0.88 0.18 0.17 -0.04 2.71 2.14 2otnA1 ASP 48 HB3 -0.32 -0.05 0.15 -0.04 2.70 2.44 2otnA1 GLY 49 H -0.22 0.19 0.02 -0.55 8.43 7.87 2otnA1 GLY 49 HA2 0.00 0.07 0.02 -0.51 4.01 3.59 2otnA1 GLY 49 HA3 0.17 0.30 0.67 -0.51 4.01 4.64 2otnA1 MET 50 H 0.13 0.61 0.26 -0.55 8.47 8.93 2otnA1 MET 50 HA -0.05 0.13 0.98 -0.75 4.52 4.83 2otnA1 MET 50 HB2 -0.10 0.02 -0.11 -0.04 2.15 1.92 2otnA1 MET 50 HB3 -0.06 -0.04 0.05 -0.04 2.03 1.95 2otnA1 MET 50 HG2 -0.13 -0.04 -0.34 -0.04 2.63 2.07 2otnA1 MET 50 HG3 -0.14 0.13 -0.05 -0.04 2.56 2.46 2otnA1 MET 50 HE3 -0.45 0.00 -0.13 -0.04 2.10 1.49 2otnA1 ILE 51 H -0.25 0.79 0.29 -0.55 8.25 8.53 2otnA1 ILE 51 HA -0.11 0.30 1.13 -0.75 4.18 4.74 2otnA1 ILE 51 HB -0.95 -0.05 -0.03 -0.04 1.89 0.82 2otnA1 ILE 51 HG12 -0.36 0.03 -0.14 -0.04 1.49 0.98 2otnA1 ILE 51 HG13 -0.54 -0.03 -0.45 -0.04 1.21 0.16 2otnA1 ILE 51 HG23 -0.09 -0.02 -0.29 -0.04 0.93 0.50 2otnA1 ILE 51 HD13 -0.70 -0.01 -0.22 -0.04 0.88 -0.09 2otnA1 LEU 52 H 0.01 0.63 0.32 -0.55 8.37 8.78 2otnA1 LEU 52 HA -0.08 0.17 0.93 -0.75 4.35 4.61 2otnA1 LEU 52 HB2 0.03 -0.09 0.16 -0.04 1.64 1.70 2otnA1 LEU 52 HB3 -0.04 0.05 0.00 -0.04 1.64 1.61 2otnA1 LEU 52 HG 0.14 0.03 -0.05 -0.04 1.64 1.73 2otnA1 LEU 52 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2otnA1 LEU 52 HD23 -0.19 -0.00 -0.22 -0.04 0.89 0.44 2otnA1 ILE 53 H -0.04 0.71 0.40 -0.55 8.25 8.77 2otnA1 ILE 53 HA 0.05 0.23 0.97 -0.75 4.18 4.68 2otnA1 ILE 53 HB -0.02 -0.08 0.17 -0.04 1.89 1.92 2otnA1 ILE 53 HG12 0.06 0.02 -0.12 -0.04 1.49 1.41 2otnA1 ILE 53 HG13 -0.02 -0.00 -0.18 -0.04 1.21 0.97 2otnA1 ILE 53 HG23 0.19 0.01 -0.09 -0.04 0.93 1.00 2otnA1 ILE 53 HD13 -0.24 -0.00 -0.11 -0.04 0.88 0.49 2otnA1 CYS 54 H 0.04 0.63 0.32 -0.55 8.50 8.94 2otnA1 CYS 54 HA -0.26 0.11 0.81 -0.75 4.58 4.49 2otnA1 CYS 54 HB2 -0.07 -0.00 -0.04 -0.04 2.97 2.82 2otnA1 CYS 54 HB3 -0.14 0.09 0.04 -0.04 2.97 2.91 2otnA1 PRO 55 HA -0.15 0.19 0.67 -0.51 4.44 4.64 2otnA1 PRO 55 HB2 -0.15 0.01 -0.07 -0.04 2.28 2.03 2otnA1 PRO 55 HB3 -0.31 0.08 0.13 -0.04 2.02 1.89 2otnA1 PRO 55 HG2 -0.24 -0.01 0.06 -0.04 2.03 1.80 2otnA1 PRO 55 HG3 -0.39 0.11 0.09 -0.04 2.03 1.79 2otnA1 PRO 55 HD2 -0.39 0.07 0.17 -0.04 3.68 3.49 2otnA1 PRO 55 HD3 -1.18 0.13 -0.02 -0.04 3.65 2.55 2otnA1 SER 56 H 0.04 0.38 0.13 -0.55 8.46 8.47 2otnA1 SER 56 HA -0.01 0.11 0.74 -0.75 4.49 4.58 2otnA1 SER 56 HB2 0.03 0.04 -0.40 -0.04 3.95 3.57 2otnA1 SER 56 HB3 0.06 0.30 -0.29 -0.04 3.93 3.95 2otnA1 ASP 57 H 0.00 0.14 0.11 -0.55 8.40 8.10 2otnA1 ASP 57 HA 0.01 0.19 0.71 -0.75 4.63 4.79 2otnA1 ASP 57 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 2otnA1 ASP 57 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 2otnA1 VAL 58 H 0.02 -0.07 -0.13 -0.55 8.24 7.51 2otnA1 VAL 58 HA 0.02 0.28 0.83 -0.75 4.13 4.51 2otnA1 VAL 58 HB 0.02 0.02 0.04 -0.04 2.12 2.16 2otnA1 VAL 58 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2otnA1 VAL 58 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.82 2otnA1 ALA 59 H 0.04 0.10 -0.09 -0.55 8.40 7.91 2otnA1 ALA 59 HA 0.06 0.18 0.55 -0.75 4.34 4.38 2otnA1 ALA 59 HB3 0.07 0.05 -0.14 -0.04 1.41 1.35 2otnA1 PRO 60 HA 0.07 0.12 0.65 -0.51 4.44 4.77 2otnA1 PRO 60 HB2 -0.03 0.10 -0.02 -0.04 2.28 2.29 2otnA1 PRO 60 HB3 0.00 0.03 0.19 -0.04 2.02 2.21 2otnA1 PRO 60 HG2 0.12 0.20 0.22 -0.04 2.03 2.53 2otnA1 PRO 60 HG3 0.09 -0.06 0.17 -0.04 2.03 2.19 2otnA1 PRO 60 HD2 0.11 0.07 0.29 -0.04 3.68 4.11 2otnA1 PRO 60 HD3 0.08 0.12 0.16 -0.04 3.65 3.96 2otnA1 VAL 61 H 0.11 0.22 -0.03 -0.55 8.24 7.99 2otnA1 VAL 61 HA 0.23 0.32 0.79 -0.75 4.13 4.71 2otnA1 VAL 61 HB 0.17 -0.01 -0.03 -0.04 2.12 2.21 2otnA1 VAL 61 HG13 0.14 0.01 -0.25 -0.04 0.97 0.82 2otnA1 VAL 61 HG23 0.14 -0.03 -0.10 -0.04 0.95 0.92 2otnA1 LYS 62 H 0.08 0.82 0.21 -0.55 8.42 8.97 2otnA1 LYS 62 HA 0.04 0.11 0.91 -0.75 4.32 4.62 2otnA1 LYS 62 HB2 0.01 -0.12 -0.08 -0.04 1.87 1.64 2otnA1 LYS 62 HB3 -0.01 0.14 -0.11 -0.04 1.79 1.77 2otnA1 LYS 62 HG2 -0.02 -0.06 -0.44 -0.04 1.46 0.89 2otnA1 LYS 62 HG3 -0.01 0.08 -0.15 -0.04 1.46 1.34 2otnA1 LYS 62 HD2 -0.02 -0.07 -0.09 -0.04 1.69 1.48 2otnA1 LYS 62 HD3 -0.03 0.15 -0.04 -0.04 1.68 1.72 2otnA1 LYS 62 HE2 -0.03 -0.03 -0.14 -0.04 2.99 2.75 2otnA1 LYS 62 HE3 -0.03 -0.01 -0.13 -0.04 2.99 2.77 2otnA1 MET 63 H 0.01 0.74 0.27 -0.55 8.47 8.95 2otnA1 MET 63 HA 0.00 0.31 0.96 -0.75 4.52 5.04 2otnA1 MET 63 HB2 0.03 -0.03 -0.05 -0.04 2.15 2.05 2otnA1 MET 63 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.06 2otnA1 MET 63 HG2 -0.08 -0.06 -0.40 -0.04 2.63 2.04 2otnA1 MET 63 HG3 -0.04 0.07 -0.14 -0.04 2.56 2.40 2otnA1 MET 63 HE3 -0.08 -0.03 -0.06 -0.04 2.10 1.88 2otnA1 ARG 64 H -0.03 0.60 0.28 -0.55 8.46 8.76 2otnA1 ARG 64 HA -0.13 0.12 0.90 -0.75 4.34 4.48 2otnA1 ARG 64 HB2 0.07 -0.06 0.12 -0.04 1.90 1.99 2otnA1 ARG 64 HB3 -0.13 0.03 -0.01 -0.04 1.80 1.64 2otnA1 ARG 64 HG2 -0.06 0.03 -0.08 -0.04 1.67 1.52 2otnA1 ARG 64 HG3 -0.02 0.00 -0.28 -0.04 1.67 1.32 2otnA1 ARG 64 HD2 -0.00 0.03 -0.08 -0.04 3.22 3.12 2otnA1 ARG 64 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.16 2otnA1 MET 65 H -0.25 0.23 0.16 -0.55 8.47 8.06 2otnA1 MET 65 HA -0.13 0.23 0.98 -0.75 4.52 4.86 2otnA1 MET 65 HB2 -0.19 -0.09 -0.08 -0.04 2.15 1.75 2otnA1 MET 65 HB3 -0.19 0.12 0.02 -0.04 2.03 1.94 2otnA1 MET 65 HG2 -0.26 0.11 -0.12 -0.04 2.63 2.32 2otnA1 MET 65 HG3 -0.43 -0.04 -0.17 -0.04 2.56 1.87 2otnA1 MET 65 HE3 0.01 0.03 -0.55 -0.04 2.10 1.55 2otnA1 PHE 66 H 0.15 0.77 0.38 -0.55 8.34 9.09 2otnA1 PHE 66 HA -0.04 0.21 0.97 -0.75 4.62 5.00 2otnA1 PHE 66 HB2 -0.06 -0.06 0.14 -0.04 3.15 3.12 2otnA1 PHE 66 HB3 -0.04 0.06 -0.07 -0.04 3.06 2.96 2otnA1 PHE 66 HD2 -0.07 0.15 -0.23 -0.04 7.28 7.09 2otnA1 PHE 66 HE2 -0.06 -0.02 -0.13 -0.04 7.38 7.13 2otnA1 PHE 66 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.13 2otnA1 ASN 67 H 0.06 0.69 0.22 -0.55 8.53 8.96 2otnA1 ASN 67 HA 0.10 0.26 0.73 -0.75 4.76 5.09 2otnA1 ASN 67 HB2 0.03 -0.10 0.11 -0.04 2.88 2.87 2otnA1 ASN 67 HB3 0.02 -0.04 0.19 -0.04 2.79 2.92 2otnA1 ASN 67 HD21 -0.02 0.01 -0.13 -0.04 7.03 6.84 2otnA1 ASN 67 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.61 2otnA1 ASN 68 H 0.00 0.27 0.19 -0.55 8.53 8.45 2otnA1 ASN 68 HA -0.01 0.15 0.23 -0.75 4.76 4.38 2otnA1 ASN 68 HB2 -0.04 0.03 0.08 -0.04 2.88 2.91 2otnA1 ASN 68 HB3 -0.05 0.09 -0.10 -0.04 2.79 2.68 2otnA1 ASN 68 HD21 -0.05 -0.03 0.03 -0.04 7.03 6.95 2otnA1 ASN 68 HD22 -0.06 0.12 0.09 -0.04 7.74 7.85 2otnA1 ASP 69 H 0.01 -0.01 -0.41 -0.55 8.40 7.44 2otnA1 ASP 69 HA -0.00 0.24 0.81 -0.75 4.63 4.93 2otnA1 ASP 69 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 2otnA1 ASP 69 HB3 -0.00 0.03 0.03 -0.04 2.70 2.71 2otnA1 GLY 70 H 0.04 0.48 -0.29 -0.55 8.43 8.11 2otnA1 GLY 70 HA2 0.07 0.04 0.32 -0.51 4.01 3.93 2otnA1 GLY 70 HA3 0.04 0.14 0.49 -0.51 4.01 4.16 2otnA1 SER 71 H 0.05 -0.01 -0.38 -0.55 8.46 7.57 2otnA1 SER 71 HA 0.05 0.10 0.58 -0.75 4.49 4.46 2otnA1 SER 71 HB2 -0.01 0.10 0.01 -0.04 3.95 4.01 2otnA1 SER 71 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 2otnA1 GLU 72 H -0.04 0.16 0.23 -0.55 8.60 8.41 2otnA1 GLU 72 HA -0.47 0.23 1.00 -0.75 4.29 4.30 2otnA1 GLU 72 HB2 -0.46 -0.01 0.10 -0.04 2.09 1.68 2otnA1 GLU 72 HB3 -0.23 -0.03 0.12 -0.04 1.99 1.80 2otnA1 GLU 72 HG2 -0.45 0.02 -0.01 -0.04 2.34 1.86 2otnA1 GLU 72 HG3 -1.40 0.06 -0.03 -0.04 2.34 0.93 2otnA1 GLY 73 H -0.25 0.58 0.28 -0.55 8.43 8.49 2otnA1 GLY 73 HA2 -0.11 0.14 0.77 -0.51 4.01 4.30 2otnA1 GLY 73 HA3 -0.09 0.06 0.20 -0.51 4.01 3.67 2otnA1 LYS 74 H -0.07 0.19 0.15 -0.55 8.42 8.13 2otnA1 LYS 74 HA -0.08 -0.01 0.69 -0.75 4.32 4.17 2otnA1 LYS 74 HB2 -0.04 0.09 0.09 -0.04 1.87 1.97 2otnA1 LYS 74 HB3 -0.04 -0.09 0.10 -0.04 1.79 1.72 2otnA1 LYS 74 HG2 -0.05 -0.07 -0.05 -0.04 1.46 1.25 2otnA1 LYS 74 HG3 -0.05 0.03 0.06 -0.04 1.46 1.46 2otnA1 LYS 74 HD2 -0.03 0.07 0.03 -0.04 1.69 1.72 2otnA1 LYS 74 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.62 2otnA1 LYS 74 HE2 -0.03 0.01 -0.18 -0.04 2.99 2.75 2otnA1 LYS 74 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2otnA1 SER 75 H -0.07 0.07 0.18 -0.55 8.46 8.10 2otnA1 SER 75 HA -0.07 0.22 0.37 -0.75 4.49 4.26 2otnA1 SER 75 HB2 -0.08 -0.04 0.05 -0.04 3.95 3.84 2otnA1 SER 75 HB3 -0.12 0.10 0.04 -0.04 3.93 3.91 2otnA1 CYS 76 H -0.03 0.09 -0.28 -0.55 8.50 7.73 2otnA1 CYS 76 HA -0.02 0.08 0.25 -0.75 4.58 4.13 2otnA1 CYS 76 HB2 0.01 -0.02 0.12 -0.04 2.97 3.03 2otnA1 CYS 76 HB3 -0.01 0.09 0.04 -0.04 2.97 3.05 2otnA1 GLY 77 H -0.03 0.08 -0.17 -0.55 8.43 7.76 2otnA1 GLY 77 HA2 -0.02 0.05 0.20 -0.51 4.01 3.73 2otnA1 GLY 77 HA3 -0.02 0.10 0.29 -0.51 4.01 3.87 2otnA1 ASN 78 H -0.02 0.31 -0.57 -0.55 8.53 7.70 2otnA1 ASN 78 HA 0.04 0.02 0.31 -0.75 4.76 4.38 2otnA1 ASN 78 HB2 -0.02 0.08 0.08 -0.04 2.88 2.98 2otnA1 ASN 78 HB3 0.08 -0.01 -0.09 -0.04 2.79 2.73 2otnA1 ASN 78 HD21 0.04 -0.05 0.03 -0.04 7.03 7.01 2otnA1 ASN 78 HD22 0.03 -0.15 -0.16 -0.04 7.74 7.42 2otnA1 GLY 79 H 0.08 0.18 0.13 -0.55 8.43 8.27 2otnA1 GLY 79 HA2 0.19 0.01 0.27 -0.51 4.01 3.96 2otnA1 GLY 79 HA3 -0.06 0.19 0.21 -0.51 4.01 3.85 2otnA1 LEU 80 H 0.00 0.33 -0.69 -0.55 8.37 7.47 2otnA1 LEU 80 HA 0.04 0.08 0.26 -0.75 4.35 3.98 2otnA1 LEU 80 HB2 -0.01 0.13 -0.05 -0.04 1.64 1.67 2otnA1 LEU 80 HB3 -0.00 0.03 -0.15 -0.04 1.64 1.48 2otnA1 LEU 80 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 2otnA1 LEU 80 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 2otnA1 LEU 80 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2otnA1 ARG 81 H 0.02 0.12 -0.23 -0.55 8.46 7.82 2otnA1 ARG 81 HA 0.00 0.10 0.38 -0.75 4.34 4.07 2otnA1 ARG 81 HB2 -0.00 -0.01 -0.02 -0.04 1.90 1.82 2otnA1 ARG 81 HB3 -0.02 0.09 -0.09 -0.04 1.80 1.74 2otnA1 ARG 81 HG2 -0.03 -0.01 -0.14 -0.04 1.67 1.46 2otnA1 ARG 81 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 2otnA1 ARG 81 HD2 -0.04 0.16 0.12 -0.04 3.22 3.43 2otnA1 ARG 81 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 2otnA1 CYS 82 H 0.03 0.06 -0.32 -0.55 8.50 7.72 2otnA1 CYS 82 HA -0.07 0.10 0.41 -0.75 4.58 4.27 2otnA1 CYS 82 HB2 -0.04 0.07 0.00 -0.04 2.97 2.96 2otnA1 CYS 82 HB3 -0.63 0.05 -0.12 -0.04 2.97 2.23 2otnA1 VAL 83 H 0.09 0.65 -0.12 -0.55 8.24 8.31 2otnA1 VAL 83 HA 0.11 0.02 0.40 -0.75 4.13 3.91 2otnA1 VAL 83 HB 0.11 0.08 -0.00 -0.04 2.12 2.27 2otnA1 VAL 83 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.82 2otnA1 VAL 83 HG23 0.19 0.05 -0.10 -0.04 0.95 1.04 2otnA1 ALA 84 H 0.11 0.40 -0.46 -0.55 8.40 7.91 2otnA1 ALA 84 HA 0.46 0.03 0.24 -0.75 4.34 4.32 2otnA1 ALA 84 HB3 0.08 0.02 -0.04 -0.04 1.41 1.43 2otnA1 LYS 85 H 0.09 0.59 -0.13 -0.55 8.42 8.42 2otnA1 LYS 85 HA 0.12 -0.02 0.41 -0.75 4.32 4.09 2otnA1 LYS 85 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 2otnA1 LYS 85 HB3 0.03 0.01 0.12 -0.04 1.79 1.92 2otnA1 LYS 85 HG2 0.05 -0.00 -0.28 -0.04 1.46 1.18 2otnA1 LYS 85 HG3 0.05 -0.11 0.01 -0.04 1.46 1.37 2otnA1 LYS 85 HD2 -0.00 0.12 -0.02 -0.04 1.69 1.74 2otnA1 LYS 85 HD3 -0.01 -0.12 -0.18 -0.04 1.68 1.32 2otnA1 LYS 85 HE2 0.02 -0.10 -0.00 -0.04 2.99 2.87 2otnA1 LYS 85 HE3 0.00 0.23 0.13 -0.04 2.99 3.32 2otnA1 TYR 86 H 0.14 0.74 -0.12 -0.55 8.29 8.51 2otnA1 TYR 86 HA 0.10 -0.00 0.35 -0.75 4.56 4.25 2otnA1 TYR 86 HB2 -0.12 0.02 0.02 -0.04 3.06 2.94 2otnA1 TYR 86 HB3 -0.02 0.05 0.05 -0.04 2.98 3.01 2otnA1 TYR 86 HD2 -0.10 0.02 -0.24 -0.04 7.15 6.79 2otnA1 TYR 86 HE2 -0.25 0.01 -0.09 -0.04 6.85 6.49 2otnA1 ALA 87 H 0.20 0.70 -0.26 -0.55 8.40 8.49 2otnA1 ALA 87 HA 0.07 -0.02 0.21 -0.75 4.34 3.85 2otnA1 ALA 87 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 2otnA1 TYR 88 H 0.15 0.53 -0.22 -0.55 8.29 8.20 2otnA1 TYR 88 HA -0.18 0.03 0.41 -0.75 4.56 4.07 2otnA1 TYR 88 HB2 0.09 0.01 0.02 -0.04 3.06 3.15 2otnA1 TYR 88 HB3 0.04 0.03 0.08 -0.04 2.98 3.08 2otnA1 TYR 88 HD2 0.00 0.05 -0.23 -0.04 7.15 6.93 2otnA1 TYR 88 HE2 0.01 -0.06 -0.35 -0.04 6.85 6.41 2otnA1 GLU 89 H 0.07 0.60 -0.04 -0.55 8.60 8.68 2otnA1 GLU 89 HA -0.15 0.08 0.45 -0.75 4.29 3.92 2otnA1 GLU 89 HB2 -0.04 0.06 0.10 -0.04 2.09 2.17 2otnA1 GLU 89 HB3 -0.18 -0.03 0.06 -0.04 1.99 1.81 2otnA1 GLU 89 HG2 0.06 0.08 0.10 -0.04 2.34 2.54 2otnA1 GLU 89 HG3 0.13 0.05 0.09 -0.04 2.34 2.56 2otnA1 HIS 90 H -0.08 0.54 -0.20 -0.55 8.41 8.12 2otnA1 HIS 90 HA -0.22 0.13 0.68 -0.75 4.63 4.47 2otnA1 HIS 90 HB2 -0.38 0.10 0.04 -0.04 3.26 2.98 2otnA1 HIS 90 HB3 -0.21 -0.05 0.13 -0.04 3.20 3.03 2otnA1 HIS 90 HD2 -0.75 0.07 0.02 -0.04 6.97 6.27 2otnA1 HIS 90 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.56 2otnA1 LYS 91 H -0.24 0.30 -0.68 -0.55 8.42 7.25 2otnA1 LYS 91 HA -0.27 0.18 0.34 -0.75 4.32 3.81 2otnA1 LYS 91 HB2 -0.15 0.06 -0.15 -0.04 1.87 1.59 2otnA1 LYS 91 HB3 -0.17 -0.05 0.13 -0.04 1.79 1.67 2otnA1 LYS 91 HG2 -0.26 0.11 -0.00 -0.04 1.46 1.27 2otnA1 LYS 91 HG3 -0.20 0.02 -0.20 -0.04 1.46 1.05 2otnA1 LYS 91 HD2 -0.12 -0.03 -0.02 -0.04 1.69 1.47 2otnA1 LYS 91 HD3 -0.16 -0.02 0.01 -0.04 1.68 1.47 2otnA1 LYS 91 HE2 -0.15 0.06 0.01 -0.04 2.99 2.86 2otnA1 LYS 91 HE3 -0.12 -0.02 -0.02 -0.04 2.99 2.79 2otnA1 LEU 92 H -0.18 0.39 -0.25 -0.55 8.37 7.78 2otnA1 LEU 92 HA -0.28 0.09 0.60 -0.75 4.35 4.01 2otnA1 LEU 92 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.40 2otnA1 LEU 92 HB3 -0.33 -0.03 0.02 -0.04 1.64 1.27 2otnA1 LEU 92 HG -0.16 0.15 -0.15 -0.04 1.64 1.43 2otnA1 LEU 92 HD13 0.02 -0.05 -0.09 -0.04 0.93 0.77 2otnA1 LEU 92 HD23 -0.87 -0.00 -0.03 -0.04 0.89 -0.06 2otnA1 VAL 93 H -0.25 0.26 -0.17 -0.55 8.24 7.53 2otnA1 VAL 93 HA -0.16 0.17 0.72 -0.75 4.13 4.11 2otnA1 VAL 93 HB -0.28 -0.11 0.04 -0.04 2.12 1.73 2otnA1 VAL 93 HG13 -0.57 -0.01 -0.22 -0.04 0.97 0.12 2otnA1 VAL 93 HG23 -0.64 0.02 -0.28 -0.04 0.95 0.01 2otnA1 GLU 94 H -0.05 0.10 0.11 -0.55 8.60 8.22 2otnA1 GLU 94 HA -0.08 0.23 0.70 -0.75 4.29 4.39 2otnA1 GLU 94 HB2 0.01 -0.02 0.03 -0.04 2.09 2.06 2otnA1 GLU 94 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 2otnA1 GLU 94 HG2 -0.05 0.08 -0.08 -0.04 2.34 2.25 2otnA1 GLU 94 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.22 2otnA1 ASP 95 H 0.10 0.16 -0.07 -0.55 8.40 8.04 2otnA1 ASP 95 HA 0.16 0.20 0.88 -0.75 4.63 5.12 2otnA1 ASP 95 HB2 0.16 0.08 0.01 -0.04 2.71 2.93 2otnA1 ASP 95 HB3 0.10 0.01 0.07 -0.04 2.70 2.84 2otnA1 THR 96 H 0.12 0.16 0.15 -0.55 8.28 8.17 2otnA1 THR 96 HA -0.01 0.12 0.55 -0.75 4.39 4.30 2otnA1 THR 96 HB -0.10 0.16 0.16 -0.04 4.32 4.51 2otnA1 THR 96 HG23 -0.12 -0.00 0.01 -0.04 1.22 1.06 2otnA1 VAL 97 H 0.12 0.06 -0.12 -0.55 8.24 7.76 2otnA1 VAL 97 HA -0.14 0.34 1.13 -0.75 4.13 4.71 2otnA1 VAL 97 HB 0.03 -0.04 0.10 -0.04 2.12 2.17 2otnA1 VAL 97 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.83 2otnA1 VAL 97 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.80 2otnA1 PHE 98 H -0.40 0.71 0.36 -0.55 8.34 8.46 2otnA1 PHE 98 HA 0.02 0.09 0.58 -0.75 4.62 4.57 2otnA1 PHE 98 HB2 0.04 -0.04 0.19 -0.04 3.15 3.29 2otnA1 PHE 98 HB3 0.05 0.07 -0.12 -0.04 3.06 3.02 2otnA1 PHE 98 HD2 0.06 0.10 -0.44 -0.04 7.28 6.95 2otnA1 PHE 98 HE2 0.05 -0.02 -0.17 -0.04 7.38 7.21 2otnA1 PHE 98 HZ 0.07 0.06 -0.07 -0.04 7.32 7.33 2otnA1 THR 99 H 0.27 0.19 0.25 -0.55 8.28 8.44 2otnA1 THR 99 HA 0.04 0.33 1.21 -0.75 4.39 5.21 2otnA1 THR 99 HB 0.05 -0.01 -0.04 -0.04 4.32 4.28 2otnA1 THR 99 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 2otnA1 ILE 100 H 0.06 0.65 0.34 -0.55 8.25 8.75 2otnA1 ILE 100 HA 0.12 0.27 0.86 -0.75 4.18 4.68 2otnA1 ILE 100 HB 0.06 -0.04 0.05 -0.04 1.89 1.92 2otnA1 ILE 100 HG12 0.22 0.02 -0.21 -0.04 1.49 1.48 2otnA1 ILE 100 HG13 0.27 -0.01 -0.69 -0.04 1.21 0.74 2otnA1 ILE 100 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.67 2otnA1 ILE 100 HD13 0.12 -0.01 -0.22 -0.04 0.88 0.73 2otnA1 GLU 101 H 0.06 0.69 0.34 -0.55 8.60 9.14 2otnA1 GLU 101 HA 0.02 0.05 0.74 -0.75 4.29 4.35 2otnA1 GLU 101 HB2 0.03 -0.04 0.03 -0.04 2.09 2.06 2otnA1 GLU 101 HB3 0.02 -0.04 0.19 -0.04 1.99 2.12 2otnA1 GLU 101 HG2 -0.00 0.13 -0.21 -0.04 2.34 2.21 2otnA1 GLU 101 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 2otnA1 THR 102 H -0.00 0.43 0.15 -0.55 8.28 8.31 2otnA1 THR 102 HA -0.03 0.33 0.98 -0.75 4.39 4.92 2otnA1 THR 102 HB -0.04 -0.14 0.22 -0.04 4.32 4.32 2otnA1 THR 102 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 2otnA1 LEU 103 H -0.06 0.18 0.22 -0.55 8.37 8.16 2otnA1 LEU 103 HA -0.04 0.13 0.49 -0.75 4.35 4.18 2otnA1 LEU 103 HB2 -0.09 0.04 0.15 -0.04 1.64 1.70 2otnA1 LEU 103 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.49 2otnA1 LEU 103 HG -0.06 0.03 -0.00 -0.04 1.64 1.57 2otnA1 LEU 103 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 2otnA1 LEU 103 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 2otnA1 ALA 104 H -0.04 -0.03 -0.09 -0.55 8.40 7.70 2otnA1 ALA 104 HA -0.02 0.20 0.65 -0.75 4.34 4.41 2otnA1 ALA 104 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2otnA1 GLY 105 H -0.02 0.29 -0.55 -0.55 8.43 7.61 2otnA1 GLY 105 HA2 -0.01 0.04 0.29 -0.51 4.01 3.81 2otnA1 GLY 105 HA3 -0.01 0.23 0.80 -0.51 4.01 4.52 2otnA1 ILE 106 H 0.00 0.16 0.15 -0.55 8.25 8.01 2otnA1 ILE 106 HA 0.01 0.14 0.78 -0.75 4.18 4.36 2otnA1 ILE 106 HB 0.01 0.01 0.10 -0.04 1.89 1.96 2otnA1 ILE 106 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.35 2otnA1 ILE 106 HG13 0.01 -0.08 -0.01 -0.04 1.21 1.09 2otnA1 ILE 106 HG23 0.03 0.01 -0.25 -0.04 0.93 0.67 2otnA1 ILE 106 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 2otnA1 VAL 107 H 0.01 0.61 0.38 -0.55 8.24 8.69 2otnA1 VAL 107 HA -0.01 0.14 0.73 -0.75 4.13 4.23 2otnA1 VAL 107 HB 0.00 0.01 0.15 -0.04 2.12 2.24 2otnA1 VAL 107 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2otnA1 VAL 107 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 2otnA1 THR 108 H -0.03 0.14 0.24 -0.55 8.28 8.08 2otnA1 THR 108 HA -0.06 0.25 0.95 -0.75 4.39 4.78 2otnA1 THR 108 HB -0.05 -0.10 0.14 -0.04 4.32 4.27 2otnA1 THR 108 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.05 2otnA1 ALA 109 H -0.27 0.84 0.43 -0.55 8.40 8.85 2otnA1 ALA 109 HA -0.20 0.26 0.95 -0.75 4.34 4.59 2otnA1 ALA 109 HB3 -0.49 -0.02 -0.13 -0.04 1.41 0.72 2otnA1 GLU 110 H -0.20 0.49 0.27 -0.55 8.60 8.61 2otnA1 GLU 110 HA -0.24 0.42 0.96 -0.75 4.29 4.68 2otnA1 GLU 110 HB2 -0.12 -0.02 -0.00 -0.04 2.09 1.91 2otnA1 GLU 110 HB3 -0.10 -0.07 0.14 -0.04 1.99 1.92 2otnA1 GLU 110 HG2 -0.09 0.01 -0.32 -0.04 2.34 1.90 2otnA1 GLU 110 HG3 -0.09 0.08 -0.09 -0.04 2.34 2.20 2otnA1 VAL 111 H -0.15 0.57 0.23 -0.55 8.24 8.34 2otnA1 VAL 111 HA -0.10 0.13 0.84 -0.75 4.13 4.25 2otnA1 VAL 111 HB -0.16 0.00 -0.07 -0.04 2.12 1.85 2otnA1 VAL 111 HG13 0.06 0.01 -0.20 -0.04 0.97 0.79 2otnA1 VAL 111 HG23 -0.42 0.04 0.00 -0.04 0.95 0.53 2otnA1 THR 112 H -0.08 0.81 0.39 -0.55 8.28 8.86 2otnA1 THR 112 HA -0.08 0.13 0.79 -0.75 4.39 4.48 2otnA1 THR 112 HB -0.05 -0.21 0.27 -0.04 4.32 4.30 2otnA1 THR 112 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 2otnA1 VAL 113 H -0.09 0.24 0.12 -0.55 8.24 7.97 2otnA1 VAL 113 HA -0.05 0.27 0.88 -0.75 4.13 4.48 2otnA1 VAL 113 HB -0.04 0.02 -0.00 -0.04 2.12 2.06 2otnA1 VAL 113 HG13 0.07 -0.01 -0.28 -0.04 0.97 0.72 2otnA1 VAL 113 HG23 -0.34 0.02 -0.27 -0.04 0.95 0.33 2otnA1 GLU 114 H -0.00 0.38 0.24 -0.55 8.60 8.67 2otnA1 GLU 114 HA -0.01 0.26 1.04 -0.75 4.29 4.82 2otnA1 GLU 114 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2otnA1 GLU 114 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.98 2otnA1 GLU 114 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2otnA1 GLU 114 HG3 -0.02 0.01 -0.33 -0.04 2.34 1.96 2otnA1 GLU 115 H 0.00 0.05 0.11 -0.55 8.60 8.22 2otnA1 GLU 115 HA 0.00 0.26 0.85 -0.75 4.29 4.65 2otnA1 GLU 115 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 2otnA1 GLU 115 HB3 -0.00 0.05 0.18 -0.04 1.99 2.18 2otnA1 GLU 115 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 2otnA1 GLU 115 HG3 -0.00 -0.03 -0.55 -0.04 2.34 1.71 2otnA1 GLY 116 H 0.03 0.19 -0.17 -0.55 8.43 7.93 2otnA1 GLY 116 HA2 0.05 0.06 0.28 -0.51 4.01 3.88 2otnA1 GLY 116 HA3 0.01 0.17 0.60 -0.51 4.01 4.29 2otnA1 LYS 117 H 0.02 -0.20 -0.34 -0.55 8.42 7.34 2otnA1 LYS 117 HA 0.04 0.27 0.88 -0.75 4.32 4.75 2otnA1 LYS 117 HB2 0.00 -0.11 -0.05 -0.04 1.87 1.67 2otnA1 LYS 117 HB3 0.01 0.09 0.00 -0.04 1.79 1.84 2otnA1 LYS 117 HG2 -0.00 0.08 -0.24 -0.04 1.46 1.26 2otnA1 LYS 117 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 2otnA1 LYS 117 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2otnA1 LYS 117 HD3 -0.01 0.17 -0.17 -0.04 1.68 1.63 2otnA1 LYS 117 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.90 2otnA1 LYS 117 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2otnA1 VAL 118 H 0.04 0.21 0.12 -0.55 8.24 8.06 2otnA1 VAL 118 HA -0.03 0.23 0.83 -0.75 4.13 4.40 2otnA1 VAL 118 HB 0.04 -0.02 0.15 -0.04 2.12 2.24 2otnA1 VAL 118 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2otnA1 VAL 118 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 2otnA1 THR 119 H -0.03 0.54 0.34 -0.55 8.28 8.58 2otnA1 THR 119 HA -0.02 0.16 0.80 -0.75 4.39 4.58 2otnA1 THR 119 HB -0.02 -0.01 -0.01 -0.04 4.32 4.24 2otnA1 THR 119 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2otnA1 LEU 120 H -0.04 0.24 0.25 -0.55 8.37 8.28 2otnA1 LEU 120 HA -0.04 0.26 0.76 -0.75 4.35 4.58 2otnA1 LEU 120 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.48 2otnA1 LEU 120 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 2otnA1 LEU 120 HG -0.03 -0.08 -0.42 -0.04 1.64 1.07 2otnA1 LEU 120 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 2otnA1 LEU 120 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.63 2otnA1 ALA 121 H -0.04 0.62 0.33 -0.55 8.40 8.76 2otnA1 ALA 121 HA -0.07 0.23 0.87 -0.75 4.34 4.62 2otnA1 ALA 121 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.28 2otnA1 LYS 122 H -0.10 0.55 0.23 -0.55 8.42 8.55 2otnA1 LYS 122 HA -0.06 0.28 0.88 -0.75 4.32 4.67 2otnA1 LYS 122 HB2 -0.06 -0.00 -0.04 -0.04 1.87 1.72 2otnA1 LYS 122 HB3 -0.08 -0.02 0.14 -0.04 1.79 1.79 2otnA1 LYS 122 HG2 -0.05 0.00 -0.32 -0.04 1.46 1.05 2otnA1 LYS 122 HG3 -0.04 0.01 -0.27 -0.04 1.46 1.12 2otnA1 LYS 122 HD2 -0.05 -0.01 -0.12 -0.04 1.69 1.48 2otnA1 LYS 122 HD3 -0.03 -0.03 -0.16 -0.04 1.68 1.41 2otnA1 LYS 122 HE2 -0.03 0.02 -0.14 -0.04 2.99 2.79 2otnA1 LYS 122 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 2otnA1 ILE 123 H -0.05 0.70 0.34 -0.55 8.25 8.68 2otnA1 ILE 123 HA -0.08 0.32 0.89 -0.75 4.18 4.55 2otnA1 ILE 123 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 2otnA1 ILE 123 HG12 -0.05 0.06 -0.27 -0.04 1.49 1.19 2otnA1 ILE 123 HG13 -0.03 -0.12 -0.22 -0.04 1.21 0.80 2otnA1 ILE 123 HG23 -0.04 0.03 -0.17 -0.04 0.93 0.71 2otnA1 ILE 123 HD13 -0.07 0.04 -0.36 -0.04 0.88 0.45 2otnA1 ASP 124 H -0.05 0.48 0.27 -0.55 8.40 8.55 2otnA1 ASP 124 HA -0.02 0.10 0.79 -0.75 4.63 4.75 2otnA1 ASP 124 HB2 -0.03 0.03 0.14 -0.04 2.71 2.82 2otnA1 ASP 124 HB3 -0.02 -0.08 0.29 -0.04 2.70 2.85 2otnA1 MET 125 H -0.02 0.82 0.41 -0.55 8.47 9.13 2otnA1 MET 125 HA -0.03 0.08 0.70 -0.75 4.52 4.52 2otnA1 MET 125 HB2 -0.05 0.12 0.06 -0.04 2.15 2.25 2otnA1 MET 125 HB3 -0.05 -0.02 0.08 -0.04 2.03 2.00 2otnA1 MET 125 HG2 -0.04 0.06 -0.11 -0.04 2.63 2.50 2otnA1 MET 125 HG3 -0.06 -0.05 -0.11 -0.04 2.56 2.29 2otnA1 MET 125 HE3 -0.04 -0.00 -0.15 -0.04 2.10 1.87 2otnA1 GLY 126 H -0.00 -0.04 -0.05 -0.55 8.43 7.79 2otnA1 GLY 126 HA2 0.01 -0.04 0.28 -0.51 4.01 3.76 2otnA1 GLY 126 HA3 -0.00 0.22 0.51 -0.51 4.01 4.22 2otnA1 ALA 127 H 0.02 0.10 0.12 -0.55 8.40 8.10 2otnA1 ALA 127 HA 0.07 0.28 0.68 -0.75 4.34 4.62 2otnA1 ALA 127 HB3 0.09 -0.01 0.02 -0.04 1.41 1.46 2otnA1 PRO 128 HA -0.12 0.23 0.75 -0.51 4.44 4.79 2otnA1 PRO 128 HB2 -0.27 0.01 -0.06 -0.04 2.28 1.92 2otnA1 PRO 128 HB3 -0.43 -0.03 0.05 -0.04 2.02 1.57 2otnA1 PRO 128 HG2 -0.17 0.01 0.04 -0.04 2.03 1.87 2otnA1 PRO 128 HG3 -1.35 0.00 0.04 -0.04 2.03 0.68 2otnA1 PRO 128 HD2 0.14 0.20 0.30 -0.04 3.68 4.28 2otnA1 PRO 128 HD3 -0.41 0.09 0.19 -0.04 3.65 3.49 2otnA1 ARG 129 H -0.04 0.66 0.38 -0.55 8.46 8.92 2otnA1 ARG 129 HA 0.03 0.11 0.87 -0.75 4.34 4.59 2otnA1 ARG 129 HB2 0.01 0.01 0.10 -0.04 1.90 1.99 2otnA1 ARG 129 HB3 0.02 -0.09 0.05 -0.04 1.80 1.75 2otnA1 ARG 129 HG2 0.02 0.01 -0.10 -0.04 1.67 1.55 2otnA1 ARG 129 HG3 -0.00 0.09 -0.23 -0.04 1.67 1.49 2otnA1 ARG 129 HD2 0.01 0.03 -0.03 -0.04 3.22 3.18 2otnA1 ARG 129 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2otnA1 LEU 130 H 0.05 0.09 0.16 -0.55 8.37 8.13 2otnA1 LEU 130 HA 0.06 0.25 0.69 -0.75 4.35 4.59 2otnA1 LEU 130 HB2 0.10 0.02 0.06 -0.04 1.64 1.78 2otnA1 LEU 130 HB3 0.13 0.02 0.19 -0.04 1.64 1.93 2otnA1 LEU 130 HG 0.04 -0.04 -0.26 -0.04 1.64 1.34 2otnA1 LEU 130 HD13 0.16 0.02 -0.01 -0.04 0.93 1.06 2otnA1 LEU 130 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 2otnA1 THR 131 H 0.05 -0.02 0.04 -0.55 8.28 7.80 2otnA1 THR 131 HA 0.06 0.18 0.69 -0.75 4.39 4.56 2otnA1 THR 131 HB 0.04 -0.05 -0.01 -0.04 4.32 4.25 2otnA1 THR 131 HG23 0.03 -0.06 0.02 -0.04 1.22 1.18 2otnA1 ARG 132 H 0.05 0.15 0.09 -0.55 8.46 8.19 2otnA1 ARG 132 HA 0.07 0.14 0.26 -0.75 4.34 4.06 2otnA1 ARG 132 HB2 0.03 -0.11 0.06 -0.04 1.90 1.84 2otnA1 ARG 132 HB3 0.03 0.25 -0.14 -0.04 1.80 1.89 2otnA1 ARG 132 HG2 0.04 -0.03 -0.10 -0.04 1.67 1.54 2otnA1 ARG 132 HG3 0.02 -0.10 -0.15 -0.04 1.67 1.41 2otnA1 ARG 132 HD2 0.01 0.14 -0.61 -0.04 3.22 2.72 2otnA1 ARG 132 HD3 0.04 0.01 -0.24 -0.04 3.22 2.99 2otnA1 ALA 133 H 0.03 0.04 -0.09 -0.55 8.40 7.83 2otnA1 ALA 133 HA 0.03 0.12 0.42 -0.75 4.34 4.15 2otnA1 ALA 133 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2otnA1 GLU 134 H 0.04 0.19 -0.76 -0.55 8.60 7.52 2otnA1 GLU 134 HA 0.02 0.15 0.52 -0.75 4.29 4.23 2otnA1 GLU 134 HB2 0.04 0.02 -0.08 -0.04 2.09 2.02 2otnA1 GLU 134 HB3 0.03 0.01 -0.05 -0.04 1.99 1.93 2otnA1 GLU 134 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 2otnA1 GLU 134 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.09 2otnA1 ILE 135 H 0.06 0.28 -0.20 -0.55 8.25 7.84 2otnA1 ILE 135 HA 0.05 -0.03 0.25 -0.75 4.18 3.69 2otnA1 ILE 135 HB 0.12 -0.02 -0.21 -0.04 1.89 1.74 2otnA1 ILE 135 HG12 0.09 0.17 -0.08 -0.04 1.49 1.63 2otnA1 ILE 135 HG13 0.15 -0.05 -0.19 -0.04 1.21 1.09 2otnA1 ILE 135 HG23 0.16 0.00 -0.18 -0.04 0.93 0.88 2otnA1 ILE 135 HD13 0.09 -0.02 -0.36 -0.04 0.88 0.55 2otnA1 PRO 136 HA 0.06 0.13 0.18 -0.51 4.44 4.30 2otnA1 PRO 136 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.17 2otnA1 PRO 136 HB3 0.03 0.16 -0.06 -0.04 2.02 2.11 2otnA1 PRO 136 HG2 0.04 -0.08 -0.01 -0.04 2.03 1.93 2otnA1 PRO 136 HG3 0.02 0.01 -0.00 -0.04 2.03 2.02 2otnA1 PRO 136 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2otnA1 PRO 136 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 2otnA1 MET 137 H 0.05 0.34 0.16 -0.55 8.47 8.47 2otnA1 MET 137 HA 0.02 0.32 0.95 -0.75 4.52 5.05 2otnA1 MET 137 HB2 0.16 -0.06 -0.39 -0.04 2.15 1.82 2otnA1 MET 137 HB3 0.06 -0.14 -0.02 -0.04 2.03 1.89 2otnA1 MET 137 HG2 -0.08 0.23 0.03 -0.04 2.63 2.77 2otnA1 MET 137 HG3 -0.28 0.07 0.02 -0.04 2.56 2.33 2otnA1 MET 137 HE3 0.19 -0.00 -0.10 -0.04 2.10 2.15 2otnA1 LEU 138 H -0.10 0.53 0.32 -0.55 8.37 8.58 2otnA1 LEU 138 HA -0.01 0.13 0.84 -0.75 4.35 4.56 2otnA1 LEU 138 HB2 -0.04 -0.03 0.15 -0.04 1.64 1.68 2otnA1 LEU 138 HB3 -0.01 -0.11 0.14 -0.04 1.64 1.62 2otnA1 LEU 138 HG -0.02 0.05 -0.07 -0.04 1.64 1.57 2otnA1 LEU 138 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 2otnA1 LEU 138 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.85 2otnA1 GLY 139 H -0.00 0.07 0.15 -0.55 8.43 8.11 2otnA1 GLY 139 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2otnA1 GLY 139 HA3 0.00 0.19 0.69 -0.51 4.01 4.38 2otnA1 GLU 140 H 0.00 0.23 0.19 -0.55 8.60 8.48 2otnA1 GLU 140 HA 0.00 0.11 0.79 -0.75 4.29 4.44 2otnA1 GLU 140 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 2otnA1 GLU 140 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 2otnA1 GLU 140 HG2 0.00 0.20 -0.49 -0.04 2.34 2.01 2otnA1 GLU 140 HG3 0.00 -0.04 -0.16 -0.04 2.34 2.11 2otnA1 GLY 141 H 0.00 0.05 0.05 -0.55 8.43 7.98 2otnA1 GLY 141 HA2 -0.01 -0.06 0.40 -0.51 4.01 3.83 2otnA1 GLY 141 HA3 -0.02 0.25 0.86 -0.51 4.01 4.58 2otnA1 GLU 142 H -0.00 0.09 0.06 -0.55 8.60 8.20 2otnA1 GLU 142 HA -0.00 0.29 0.37 -0.75 4.29 4.19 2otnA1 GLU 142 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 2otnA1 GLU 142 HB3 0.07 0.21 0.14 -0.04 1.99 2.37 2otnA1 GLU 142 HG2 0.05 -0.03 0.07 -0.04 2.34 2.38 2otnA1 GLU 142 HG3 0.03 0.09 -0.59 -0.04 2.34 1.83 2otnA1 THR 143 H -0.05 0.16 -0.03 -0.55 8.28 7.82 2otnA1 THR 143 HA 0.01 0.24 0.88 -0.75 4.39 4.76 2otnA1 THR 143 HB -0.03 0.03 0.12 -0.04 4.32 4.39 2otnA1 THR 143 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 2otnA1 PRO 144 HA 0.06 0.01 0.42 -0.51 4.44 4.43 2otnA1 PRO 144 HB2 0.27 0.05 0.01 -0.04 2.28 2.58 2otnA1 PRO 144 HB3 0.10 -0.01 0.12 -0.04 2.02 2.19 2otnA1 PRO 144 HG2 0.18 0.08 0.01 -0.04 2.03 2.25 2otnA1 PRO 144 HG3 0.10 0.03 0.07 -0.04 2.03 2.18 2otnA1 PRO 144 HD2 -0.30 0.16 0.44 -0.04 3.68 3.94 2otnA1 PRO 144 HD3 -0.06 0.06 0.07 -0.04 3.65 3.68 2otnA1 PHE 145 H -0.33 0.31 -0.39 -0.55 8.34 7.39 2otnA1 PHE 145 HA 0.05 0.21 0.44 -0.75 4.62 4.56 2otnA1 PHE 145 HB2 0.06 -0.01 0.10 -0.04 3.15 3.25 2otnA1 PHE 145 HB3 0.08 0.10 -0.12 -0.04 3.06 3.08 2otnA1 PHE 145 HD2 0.06 0.05 -0.37 -0.04 7.28 6.98 2otnA1 PHE 145 HE2 0.04 0.04 -0.17 -0.04 7.38 7.25 2otnA1 PHE 145 HZ 0.02 0.01 -0.22 -0.04 7.32 7.09 2otnA1 ILE 146 H 0.28 0.26 0.18 -0.55 8.25 8.42 2otnA1 ILE 146 HA -0.01 0.16 0.54 -0.75 4.18 4.12 2otnA1 ILE 146 HB 0.17 0.00 0.26 -0.04 1.89 2.28 2otnA1 ILE 146 HG12 0.06 0.12 0.02 -0.04 1.49 1.64 2otnA1 ILE 146 HG13 0.10 0.01 0.10 -0.04 1.21 1.38 2otnA1 ILE 146 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 2otnA1 ILE 146 HD13 0.11 -0.05 -0.24 -0.04 0.88 0.66 2otnA1 ARG 147 H -0.11 0.31 0.19 -0.55 8.46 8.30 2otnA1 ARG 147 HA -0.03 0.33 0.89 -0.75 4.34 4.77 2otnA1 ARG 147 HB2 0.13 0.00 -0.18 -0.04 1.90 1.81 2otnA1 ARG 147 HB3 -0.14 -0.02 0.07 -0.04 1.80 1.67 2otnA1 ARG 147 HG2 -0.03 -0.04 -0.28 -0.04 1.67 1.28 2otnA1 ARG 147 HG3 0.08 0.04 -0.19 -0.04 1.67 1.57 2otnA1 ARG 147 HD2 0.24 0.01 -0.11 -0.04 3.22 3.31 2otnA1 ARG 147 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 2otnA1 GLU 148 H -0.61 0.57 0.27 -0.55 8.60 8.28 2otnA1 GLU 148 HA -0.19 0.15 1.00 -0.75 4.29 4.49 2otnA1 GLU 148 HB2 -1.37 -0.05 0.04 -0.04 2.09 0.67 2otnA1 GLU 148 HB3 -0.21 0.16 0.04 -0.04 1.99 1.93 2otnA1 GLU 148 HG2 -0.17 -0.03 -0.27 -0.04 2.34 1.83 2otnA1 GLU 148 HG3 -0.06 0.00 -0.07 -0.04 2.34 2.17 2otnA1 ASN 149 H -0.05 0.11 0.18 -0.55 8.53 8.21 2otnA1 ASN 149 HA 0.06 0.25 0.93 -0.75 4.76 5.25 2otnA1 ASN 149 HB2 0.01 -0.04 0.14 -0.04 2.88 2.96 2otnA1 ASN 149 HB3 0.05 -0.02 0.03 -0.04 2.79 2.81 2otnA1 ASN 149 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2otnA1 ASN 149 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 2otnA1 PHE 150 H 0.27 0.59 0.14 -0.55 8.34 8.79 2otnA1 PHE 150 HA 0.13 0.09 0.59 -0.75 4.62 4.67 2otnA1 PHE 150 HB2 0.36 0.05 -0.33 -0.04 3.15 3.19 2otnA1 PHE 150 HB3 0.31 -0.09 -0.07 -0.04 3.06 3.17 2otnA1 PHE 150 HD2 0.13 -0.00 -0.12 -0.04 7.28 7.25 2otnA1 PHE 150 HE2 -0.28 -0.04 -0.08 -0.04 7.38 6.93 2otnA1 PHE 150 HZ 0.03 0.01 -0.11 -0.04 7.32 7.22 2otnA1 LEU 151 H -0.25 0.17 0.10 -0.55 8.37 7.84 2otnA1 LEU 151 HA 0.06 0.30 1.00 -0.75 4.35 4.95 2otnA1 LEU 151 HB2 -0.11 -0.02 0.14 -0.04 1.64 1.62 2otnA1 LEU 151 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2otnA1 LEU 151 HG -0.02 -0.04 -0.05 -0.04 1.64 1.48 2otnA1 LEU 151 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 2otnA1 LEU 151 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.78 2otnA1 TYR 152 H 0.26 0.64 0.19 -0.55 8.29 8.82 2otnA1 TYR 152 HA 0.01 0.06 0.58 -0.75 4.56 4.46 2otnA1 TYR 152 HB2 0.18 0.09 -0.16 -0.04 3.06 3.13 2otnA1 TYR 152 HB3 0.40 -0.00 -0.03 -0.04 2.98 3.30 2otnA1 TYR 152 HD2 0.14 0.02 -0.05 -0.04 7.15 7.21 2otnA1 TYR 152 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.70 2otnA1 ASN 153 H -0.34 0.17 0.09 -0.55 8.53 7.90 2otnA1 ASN 153 HA -0.26 0.04 0.33 -0.75 4.76 4.12 2otnA1 ASN 153 HB2 -0.82 -0.02 -0.11 -0.04 2.88 1.89 2otnA1 ASN 153 HB3 -0.02 0.17 0.01 -0.04 2.79 2.91 2otnA1 ASN 153 HD21 0.07 0.01 0.02 -0.04 7.03 7.09 2otnA1 ASN 153 HD22 0.15 -0.00 0.02 -0.04 7.74 7.87 2otnA1 ASN 154 H -0.11 0.03 -0.11 -0.55 8.53 7.79 2otnA1 ASN 154 HA -0.12 -0.01 0.21 -0.75 4.76 4.09 2otnA1 ASN 154 HB2 -0.21 0.12 -0.27 -0.04 2.88 2.48 2otnA1 ASN 154 HB3 -0.22 0.02 0.18 -0.04 2.79 2.72 2otnA1 ASN 154 HD21 -0.08 0.00 -0.03 -0.04 7.03 6.88 2otnA1 ASN 154 HD22 -0.10 0.03 -0.10 -0.04 7.74 7.53 2otnA1 HIS 155 H 0.03 0.27 -0.62 -0.55 8.41 7.56 2otnA1 HIS 155 HA -0.11 0.16 0.85 -0.75 4.63 4.77 2otnA1 HIS 155 HB2 -0.17 0.06 0.01 -0.04 3.26 3.13 2otnA1 HIS 155 HB3 -0.47 0.01 0.01 -0.04 3.20 2.71 2otnA1 HIS 155 HD2 0.09 0.06 0.05 -0.04 6.97 7.12 2otnA1 HIS 155 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 2otnA1 ARG 156 H -0.08 0.20 0.12 -0.55 8.46 8.15 2otnA1 ARG 156 HA 0.03 0.17 0.96 -0.75 4.34 4.74 2otnA1 ARG 156 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.84 2otnA1 ARG 156 HB3 -0.02 -0.01 0.16 -0.04 1.80 1.89 2otnA1 ARG 156 HG2 0.04 0.14 -0.11 -0.04 1.67 1.71 2otnA1 ARG 156 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.61 2otnA1 ARG 156 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2otnA1 ARG 156 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2otnA1 TYR 157 H 0.30 0.67 0.28 -0.55 8.29 8.99 2otnA1 TYR 157 HA 0.17 0.18 0.83 -0.75 4.56 4.98 2otnA1 TYR 157 HB2 0.33 0.01 0.02 -0.04 3.06 3.38 2otnA1 TYR 157 HB3 0.22 -0.02 0.09 -0.04 2.98 3.22 2otnA1 TYR 157 HD2 0.27 0.06 -0.03 -0.04 7.15 7.41 2otnA1 TYR 157 HE2 0.23 0.09 -0.01 -0.04 6.85 7.12 2otnA1 ALA 158 H 0.31 0.25 0.18 -0.55 8.40 8.60 2otnA1 ALA 158 HA 0.12 0.25 0.61 -0.75 4.34 4.56 2otnA1 ALA 158 HB3 0.08 0.01 -0.00 -0.04 1.41 1.46 2otnA1 PHE 159 H -0.28 0.44 0.19 -0.55 8.34 8.13 2otnA1 PHE 159 HA 0.09 0.43 1.02 -0.75 4.62 5.41 2otnA1 PHE 159 HB2 -0.04 -0.06 -0.23 -0.04 3.15 2.78 2otnA1 PHE 159 HB3 -0.06 -0.05 -0.26 -0.04 3.06 2.65 2otnA1 PHE 159 HD2 0.03 -0.02 -0.35 -0.04 7.28 6.90 2otnA1 PHE 159 HE2 0.08 0.02 -0.17 -0.04 7.38 7.28 2otnA1 PHE 159 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 2otnA1 THR 160 H 0.24 0.55 0.32 -0.55 8.28 8.84 2otnA1 THR 160 HA 0.21 0.37 1.09 -0.75 4.39 5.30 2otnA1 THR 160 HB 0.18 -0.11 0.14 -0.04 4.32 4.50 2otnA1 THR 160 HG23 0.16 0.04 -0.08 -0.04 1.22 1.30 2otnA1 ALA 161 H 0.24 0.48 0.23 -0.55 8.40 8.80 2otnA1 ALA 161 HA 0.19 0.31 0.90 -0.75 4.34 4.99 2otnA1 ALA 161 HB3 0.31 -0.02 0.01 -0.04 1.41 1.66 2otnA1 VAL 162 H 0.09 0.68 0.42 -0.55 8.24 8.87 2otnA1 VAL 162 HA 0.03 0.19 0.84 -0.75 4.13 4.43 2otnA1 VAL 162 HB -0.02 -0.09 -0.01 -0.04 2.12 1.96 2otnA1 VAL 162 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 2otnA1 VAL 162 HG23 -0.05 0.02 -0.39 -0.04 0.95 0.49 2otnA1 SER 163 H 0.01 0.62 0.33 -0.55 8.46 8.88 2otnA1 SER 163 HA 0.08 0.38 1.02 -0.75 4.49 5.22 2otnA1 SER 163 HB2 0.02 0.13 -0.03 -0.04 3.95 4.03 2otnA1 SER 163 HB3 0.02 -0.03 0.07 -0.04 3.93 3.96 2otnA1 MET 164 H 0.13 0.39 0.18 -0.55 8.47 8.63 2otnA1 MET 164 HA -0.04 0.26 0.73 -0.75 4.52 4.72 2otnA1 MET 164 HB2 0.05 -0.06 0.10 -0.04 2.15 2.20 2otnA1 MET 164 HB3 -0.04 0.03 0.18 -0.04 2.03 2.16 2otnA1 MET 164 HG2 -0.11 -0.03 -0.24 -0.04 2.63 2.20 2otnA1 MET 164 HG3 -0.18 0.01 -0.02 -0.04 2.56 2.32 2otnA1 MET 164 HE3 -0.11 0.03 -0.15 -0.04 2.10 1.83 2otnA1 GLY 165 H 0.01 0.18 -0.23 -0.55 8.43 7.84 2otnA1 GLY 165 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2otnA1 GLY 165 HA3 -0.00 0.12 0.80 -0.51 4.01 4.41 2otnA1 ASN 166 H 0.02 -0.03 -0.05 -0.55 8.53 7.93 2otnA1 ASN 166 HA -0.07 0.28 0.71 -0.75 4.76 4.92 2otnA1 ASN 166 HB2 -0.14 0.10 0.09 -0.04 2.88 2.89 2otnA1 ASN 166 HB3 -0.05 0.02 -0.11 -0.04 2.79 2.61 2otnA1 ASN 166 HD21 0.12 -0.17 -0.07 -0.04 7.03 6.86 2otnA1 ASN 166 HD22 -0.05 0.07 -0.04 -0.04 7.74 7.67 2otnA1 PRO 167 HA -0.10 0.12 0.61 -0.51 4.44 4.56 2otnA1 PRO 167 HB2 -0.21 -0.08 0.04 -0.04 2.28 1.98 2otnA1 PRO 167 HB3 -0.05 0.20 -0.06 -0.04 2.02 2.06 2otnA1 PRO 167 HG2 -0.17 -0.09 0.04 -0.04 2.03 1.77 2otnA1 PRO 167 HG3 -0.07 0.14 0.07 -0.04 2.03 2.13 2otnA1 PRO 167 HD2 -0.18 -0.04 0.21 -0.04 3.68 3.63 2otnA1 PRO 167 HD3 -0.09 0.17 0.27 -0.04 3.65 3.96 2otnA1 HIS 168 H -0.03 0.45 0.41 -0.55 8.41 8.69 2otnA1 HIS 168 HA -0.17 0.19 1.02 -0.75 4.63 4.92 2otnA1 HIS 168 HB2 -0.07 0.07 0.14 -0.04 3.26 3.36 2otnA1 HIS 168 HB3 -0.09 -0.06 -0.01 -0.04 3.20 3.00 2otnA1 HIS 168 HD2 -0.06 0.02 -0.07 -0.04 6.97 6.81 2otnA1 HIS 168 HE1 -0.02 -0.17 -0.20 -0.04 7.75 7.32 2otnA1 ALA 169 H -0.19 0.67 0.32 -0.55 8.40 8.65 2otnA1 ALA 169 HA 0.02 0.23 0.72 -0.75 4.34 4.55 2otnA1 ALA 169 HB3 -0.56 -0.01 -0.05 -0.04 1.41 0.75 2otnA1 VAL 170 H 0.06 0.75 0.23 -0.55 8.24 8.73 2otnA1 VAL 170 HA -0.23 0.10 0.89 -0.75 4.13 4.14 2otnA1 VAL 170 HB -0.05 -0.00 0.15 -0.04 2.12 2.17 2otnA1 VAL 170 HG13 -0.43 -0.00 -0.18 -0.04 0.97 0.32 2otnA1 VAL 170 HG23 -0.08 0.03 -0.26 -0.04 0.95 0.59 2otnA1 ILE 171 H -0.37 0.80 0.40 -0.55 8.25 8.53 2otnA1 ILE 171 HA 0.11 0.32 1.02 -0.75 4.18 4.88 2otnA1 ILE 171 HB -0.46 0.03 0.13 -0.04 1.89 1.55 2otnA1 ILE 171 HG12 0.11 0.01 -0.23 -0.04 1.49 1.35 2otnA1 ILE 171 HG13 -0.12 -0.06 -0.36 -0.04 1.21 0.62 2otnA1 ILE 171 HG23 0.24 -0.02 -0.09 -0.04 0.93 1.02 2otnA1 ILE 171 HD13 -0.40 -0.01 -0.16 -0.04 0.88 0.27 2otnA1 PHE 172 H 0.40 0.25 0.24 -0.55 8.34 8.69 2otnA1 PHE 172 HA 0.07 0.17 0.95 -0.75 4.62 5.05 2otnA1 PHE 172 HB2 0.08 -0.01 0.14 -0.04 3.15 3.32 2otnA1 PHE 172 HB3 0.07 0.05 0.05 -0.04 3.06 3.18 2otnA1 PHE 172 HD2 0.06 0.01 -0.02 -0.04 7.28 7.30 2otnA1 PHE 172 HE2 0.04 0.00 -0.12 -0.04 7.38 7.27 2otnA1 PHE 172 HZ 0.01 0.02 -0.52 -0.04 7.32 6.78 2otnA1 VAL 173 H 0.17 0.82 0.38 -0.55 8.24 9.07 2otnA1 VAL 173 HA 0.17 0.20 0.88 -0.75 4.13 4.63 2otnA1 VAL 173 HB 0.11 -0.11 -0.06 -0.04 2.12 2.02 2otnA1 VAL 173 HG13 0.25 0.01 -0.27 -0.04 0.97 0.92 2otnA1 VAL 173 HG23 0.10 -0.02 -0.47 -0.04 0.95 0.53 2otnA1 ASP 174 H 0.09 0.15 0.12 -0.55 8.40 8.20 2otnA1 ASP 174 HA 0.08 0.23 0.80 -0.75 4.63 4.98 2otnA1 ASP 174 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 2otnA1 ASP 174 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 2otnA1 ASP 175 H 0.05 0.13 -0.12 -0.55 8.40 7.91 2otnA1 ASP 175 HA 0.04 0.14 0.57 -0.75 4.63 4.62 2otnA1 ASP 175 HB2 0.03 0.15 -0.20 -0.04 2.71 2.64 2otnA1 ASP 175 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 2otnA1 VAL 176 H 0.04 0.23 -0.02 -0.55 8.24 7.94 2otnA1 VAL 176 HA 0.01 0.09 0.36 -0.75 4.13 3.83 2otnA1 VAL 176 HB 0.01 0.05 -0.13 -0.04 2.12 2.01 2otnA1 VAL 176 HG13 0.05 0.01 -0.34 -0.04 0.97 0.65 2otnA1 VAL 176 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2otnA1 GLU 177 H 0.01 0.06 -0.23 -0.55 8.60 7.89 2otnA1 GLU 177 HA -0.01 0.12 0.43 -0.75 4.29 4.07 2otnA1 GLU 177 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 2otnA1 GLU 177 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.96 2otnA1 GLU 177 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 2otnA1 GLU 177 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 2otnA1 GLN 178 H -0.02 0.16 -0.50 -0.55 8.47 7.57 2otnA1 GLN 178 HA -0.04 0.25 0.82 -0.75 4.36 4.63 2otnA1 GLN 178 HB2 -0.01 -0.08 -0.01 -0.04 2.15 2.02 2otnA1 GLN 178 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.10 2otnA1 GLN 178 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.37 2otnA1 GLN 178 HG3 -0.02 0.11 -0.01 -0.04 2.39 2.43 2otnA1 GLN 178 HE21 0.00 0.00 -0.09 -0.04 6.97 6.84 2otnA1 GLN 178 HE22 -0.00 -0.07 -0.32 -0.04 7.69 7.25 2otnA1 ALA 179 H -0.10 0.32 -0.32 -0.55 8.40 7.75 2otnA1 ALA 179 HA -0.14 0.10 0.47 -0.75 4.34 4.02 2otnA1 ALA 179 HB3 -0.45 -0.01 0.01 -0.04 1.41 0.93 2otnA1 PRO 180 HA -0.16 0.15 0.51 -0.51 4.44 4.43 2otnA1 PRO 180 HB2 -0.08 -0.18 0.21 -0.04 2.28 2.19 2otnA1 PRO 180 HB3 0.01 0.14 0.09 -0.04 2.02 2.22 2otnA1 PRO 180 HG2 -0.22 -0.01 0.03 -0.04 2.03 1.79 2otnA1 PRO 180 HG3 -0.04 0.12 0.05 -0.04 2.03 2.12 2otnA1 PRO 180 HD2 -0.38 0.08 0.04 -0.04 3.68 3.37 2otnA1 PRO 180 HD3 -0.03 0.20 0.18 -0.04 3.65 3.96 2otnA1 LEU 181 H -0.34 0.65 -0.23 -0.55 8.37 7.91 2otnA1 LEU 181 HA -0.64 0.08 0.10 -0.75 4.35 3.14 2otnA1 LEU 181 HB2 -0.37 0.05 -0.06 -0.04 1.64 1.22 2otnA1 LEU 181 HB3 -0.14 0.03 0.09 -0.04 1.64 1.58 2otnA1 LEU 181 HG 0.19 0.00 -0.27 -0.04 1.64 1.52 2otnA1 LEU 181 HD13 0.18 0.01 -0.31 -0.04 0.93 0.76 2otnA1 LEU 181 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2otnA1 THR 182 H -0.11 0.17 -0.00 -0.55 8.28 7.79 2otnA1 THR 182 HA -0.26 0.14 0.50 -0.75 4.39 4.01 2otnA1 THR 182 HB -0.03 0.01 0.02 -0.04 4.32 4.28 2otnA1 THR 182 HG23 0.05 0.02 0.07 -0.04 1.22 1.32 2otnA1 THR 183 H -0.23 0.03 -0.66 -0.55 8.28 6.86 2otnA1 THR 183 HA -0.14 0.23 0.75 -0.75 4.39 4.47 2otnA1 THR 183 HB -0.03 -0.01 -0.16 -0.04 4.32 4.07 2otnA1 THR 183 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2otnA1 LEU 184 H -0.22 0.47 0.12 -0.55 8.37 8.20 2otnA1 LEU 184 HA -0.80 0.09 0.58 -0.75 4.35 3.47 2otnA1 LEU 184 HB2 -0.25 -0.02 0.05 -0.04 1.64 1.38 2otnA1 LEU 184 HB3 -0.18 0.18 0.11 -0.04 1.64 1.71 2otnA1 LEU 184 HG -0.23 0.01 -0.23 -0.04 1.64 1.15 2otnA1 LEU 184 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 2otnA1 LEU 184 HD23 -0.66 0.00 -0.09 -0.04 0.89 0.11 2otnA1 GLY 185 H -0.34 0.15 -0.16 -0.55 8.43 7.54 2otnA1 GLY 185 HA2 -0.17 -0.01 0.36 -0.51 4.01 3.69 2otnA1 GLY 185 HA3 -0.56 0.29 0.36 -0.51 4.01 3.59 2otnA1 PRO 186 HA -0.39 0.07 0.47 -0.51 4.44 4.08 2otnA1 PRO 186 HB2 -0.24 0.05 -0.11 -0.04 2.28 1.93 2otnA1 PRO 186 HB3 -0.34 0.02 0.02 -0.04 2.02 1.69 2otnA1 PRO 186 HG2 -0.47 0.12 -0.10 -0.04 2.03 1.54 2otnA1 PRO 186 HG3 -0.89 0.09 -0.02 -0.04 2.03 1.17 2otnA1 PRO 186 HD2 -0.78 -0.09 -0.65 -0.04 3.68 2.12 2otnA1 PRO 186 HD3 -2.28 0.12 -0.03 -0.04 3.65 1.42 2otnA1 VAL 187 H -0.36 0.24 -0.44 -0.55 8.24 7.13 2otnA1 VAL 187 HA -0.06 0.10 0.48 -0.75 4.13 3.90 2otnA1 VAL 187 HB 0.03 -0.03 0.06 -0.04 2.12 2.13 2otnA1 VAL 187 HG13 -0.13 0.06 0.03 -0.04 0.97 0.89 2otnA1 VAL 187 HG23 -0.34 0.01 -0.07 -0.04 0.95 0.51 2otnA1 LEU 188 H -0.28 0.47 -0.17 -0.55 8.37 7.84 2otnA1 LEU 188 HA -0.19 0.04 0.58 -0.75 4.35 4.03 2otnA1 LEU 188 HB2 -0.51 0.05 0.05 -0.04 1.64 1.19 2otnA1 LEU 188 HB3 -0.40 0.09 -0.01 -0.04 1.64 1.27 2otnA1 LEU 188 HG -0.65 0.01 -0.16 -0.04 1.64 0.81 2otnA1 LEU 188 HD13 -1.13 -0.02 -0.04 -0.04 0.93 -0.30 2otnA1 LEU 188 HD23 -0.70 -0.01 -0.14 -0.04 0.89 -0.00 2otnA1 GLU 189 H -0.19 0.45 -0.05 -0.55 8.60 8.26 2otnA1 GLU 189 HA -0.15 0.09 0.48 -0.75 4.29 3.96 2otnA1 GLU 189 HB2 0.11 0.07 0.09 -0.04 2.09 2.32 2otnA1 GLU 189 HB3 0.05 0.09 0.10 -0.04 1.99 2.19 2otnA1 GLU 189 HG2 0.05 -0.06 0.02 -0.04 2.34 2.31 2otnA1 GLU 189 HG3 0.15 0.06 0.10 -0.04 2.34 2.62 2otnA1 THR 190 H 0.01 0.22 -0.52 -0.55 8.28 7.44 2otnA1 THR 190 HA 0.06 0.18 0.60 -0.75 4.39 4.48 2otnA1 THR 190 HB 0.04 -0.04 0.10 -0.04 4.32 4.37 2otnA1 THR 190 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 2otnA1 HIS 191 H 0.19 0.21 -0.41 -0.55 8.41 7.85 2otnA1 HIS 191 HA 0.07 -0.00 0.44 -0.75 4.63 4.39 2otnA1 HIS 191 HB2 0.08 0.16 0.22 -0.04 3.26 3.67 2otnA1 HIS 191 HB3 0.14 0.03 0.06 -0.04 3.20 3.38 2otnA1 HIS 191 HD2 0.30 0.06 0.03 -0.04 6.97 7.31 2otnA1 HIS 191 HE1 0.07 0.02 -0.02 -0.04 7.75 7.78 2otnA1 GLU 192 H -0.47 0.10 0.17 -0.55 8.60 7.85 2otnA1 GLU 192 HA -0.04 0.19 0.24 -0.75 4.29 3.92 2otnA1 GLU 192 HB2 -0.08 0.01 0.07 -0.04 2.09 2.05 2otnA1 GLU 192 HB3 -0.14 0.03 0.13 -0.04 1.99 1.98 2otnA1 GLU 192 HG2 -0.54 -0.04 0.09 -0.04 2.34 1.80 2otnA1 GLU 192 HG3 -0.14 0.01 -0.16 -0.04 2.34 2.01 2otnA1 MET 193 H 0.22 0.03 -0.43 -0.55 8.47 7.74 2otnA1 MET 193 HA -0.06 0.05 0.56 -0.75 4.52 4.31 2otnA1 MET 193 HB2 -0.13 0.01 0.07 -0.04 2.15 2.06 2otnA1 MET 193 HB3 0.13 -0.06 0.01 -0.04 2.03 2.08 2otnA1 MET 193 HG2 -0.55 0.03 -0.21 -0.04 2.63 1.86 2otnA1 MET 193 HG3 -1.16 0.03 -0.27 -0.04 2.56 1.12 2otnA1 MET 193 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 2otnA1 PHE 194 H 0.06 0.63 -0.42 -0.55 8.34 8.06 2otnA1 PHE 194 HA 0.01 0.24 0.81 -0.75 4.62 4.92 2otnA1 PHE 194 HB2 -0.02 0.14 0.06 -0.04 3.15 3.29 2otnA1 PHE 194 HB3 -0.04 0.05 -0.17 -0.04 3.06 2.86 2otnA1 PHE 194 HD2 -0.07 0.17 -0.06 -0.04 7.28 7.28 2otnA1 PHE 194 HE2 -0.32 -0.05 -0.14 -0.04 7.38 6.83 2otnA1 PHE 194 HZ -0.60 -0.06 -0.17 -0.04 7.32 6.46 2otnA1 PRO 195 HA 0.04 0.11 0.37 -0.51 4.44 4.45 2otnA1 PRO 195 HB2 0.03 0.01 -0.12 -0.04 2.28 2.16 2otnA1 PRO 195 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2otnA1 PRO 195 HG2 0.02 -0.01 -0.11 -0.04 2.03 1.89 2otnA1 PRO 195 HG3 0.01 0.08 -0.05 -0.04 2.03 2.02 2otnA1 PRO 195 HD2 0.07 0.18 -0.09 -0.04 3.68 3.81 2otnA1 PRO 195 HD3 0.02 0.20 -0.39 -0.04 3.65 3.44 2otnA1 GLU 196 H 0.07 0.21 -0.22 -0.55 8.60 8.11 2otnA1 GLU 196 HA 0.02 0.10 0.73 -0.75 4.29 4.38 2otnA1 GLU 196 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 2otnA1 GLU 196 HB3 -0.00 0.02 0.15 -0.04 1.99 2.11 2otnA1 GLU 196 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2otnA1 GLU 196 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2otnA1 ARG 197 H 0.08 0.35 -0.50 -0.55 8.46 7.84 2otnA1 ARG 197 HA 0.05 0.33 0.41 -0.75 4.34 4.37 2otnA1 ARG 197 HB2 -0.02 0.14 0.22 -0.04 1.90 2.20 2otnA1 ARG 197 HB3 -0.03 -0.15 0.23 -0.04 1.80 1.81 2otnA1 ARG 197 HG2 0.03 0.13 0.01 -0.04 1.67 1.80 2otnA1 ARG 197 HG3 0.02 -0.04 -0.33 -0.04 1.67 1.28 2otnA1 ARG 197 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 2otnA1 ARG 197 HD3 0.02 -0.13 -0.02 -0.04 3.22 3.05 2otnA1 VAL 198 H -0.16 0.32 0.30 -0.55 8.24 8.16 2otnA1 VAL 198 HA -0.31 0.16 0.60 -0.75 4.13 3.83 2otnA1 VAL 198 HB -1.21 0.08 -0.37 -0.04 2.12 0.57 2otnA1 VAL 198 HG13 -0.89 -0.00 -0.29 -0.04 0.97 -0.26 2otnA1 VAL 198 HG23 -0.63 0.01 -0.30 -0.04 0.95 -0.01 2otnA1 ASN 199 H -0.32 0.57 0.21 -0.55 8.53 8.44 2otnA1 ASN 199 HA -0.07 0.04 0.92 -0.75 4.76 4.90 2otnA1 ASN 199 HB2 -0.17 0.08 0.24 -0.04 2.88 2.98 2otnA1 ASN 199 HB3 0.00 -0.08 0.03 -0.04 2.79 2.71 2otnA1 ASN 199 HD21 -0.24 -0.04 0.02 -0.04 7.03 6.73 2otnA1 ASN 199 HD22 -0.60 0.62 0.15 -0.04 7.74 7.86 2otnA1 VAL 200 H 0.02 0.60 0.26 -0.55 8.24 8.57 2otnA1 VAL 200 HA -0.30 0.29 1.00 -0.75 4.13 4.37 2otnA1 VAL 200 HB -0.03 -0.11 0.21 -0.04 2.12 2.15 2otnA1 VAL 200 HG13 -0.67 0.01 -0.18 -0.04 0.97 0.09 2otnA1 VAL 200 HG23 -0.27 0.05 -0.15 -0.04 0.95 0.54 2otnA1 GLU 201 H -0.30 0.58 0.32 -0.55 8.60 8.65 2otnA1 GLU 201 HA -0.34 0.17 0.93 -0.75 4.29 4.30 2otnA1 GLU 201 HB2 -0.21 -0.02 0.08 -0.04 2.09 1.90 2otnA1 GLU 201 HB3 -0.34 0.03 -0.04 -0.04 1.99 1.61 2otnA1 GLU 201 HG2 0.21 0.09 -0.14 -0.04 2.34 2.46 2otnA1 GLU 201 HG3 -0.12 -0.05 -0.14 -0.04 2.34 1.99 2otnA1 PHE 202 H -0.20 0.62 0.36 -0.55 8.34 8.57 2otnA1 PHE 202 HA -0.15 0.33 0.93 -0.75 4.62 4.97 2otnA1 PHE 202 HB2 -0.15 -0.08 0.09 -0.04 3.15 2.97 2otnA1 PHE 202 HB3 -0.08 -0.03 -0.05 -0.04 3.06 2.86 2otnA1 PHE 202 HD2 -0.10 0.01 -0.17 -0.04 7.28 6.98 2otnA1 PHE 202 HE2 -0.17 0.01 -0.13 -0.04 7.38 7.06 2otnA1 PHE 202 HZ -0.25 -0.00 -0.26 -0.04 7.32 6.77 2otnA1 ILE 203 H -0.07 0.55 0.33 -0.55 8.25 8.51 2otnA1 ILE 203 HA 0.00 0.25 1.11 -0.75 4.18 4.79 2otnA1 ILE 203 HB 0.00 0.06 -0.03 -0.04 1.89 1.89 2otnA1 ILE 203 HG12 -0.54 0.07 -0.11 -0.04 1.49 0.88 2otnA1 ILE 203 HG13 -0.32 -0.07 -0.06 -0.04 1.21 0.72 2otnA1 ILE 203 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.58 2otnA1 ILE 203 HD13 -0.33 -0.01 -0.17 -0.04 0.88 0.33 2otnA1 GLU 204 H 0.07 0.46 0.23 -0.55 8.60 8.81 2otnA1 GLU 204 HA 0.11 0.38 0.87 -0.75 4.29 4.90 2otnA1 GLU 204 HB2 0.07 -0.20 -0.17 -0.04 2.09 1.75 2otnA1 GLU 204 HB3 0.08 -0.13 0.17 -0.04 1.99 2.07 2otnA1 GLU 204 HG2 0.07 0.08 -0.28 -0.04 2.34 2.17 2otnA1 GLU 204 HG3 0.07 0.19 -0.20 -0.04 2.34 2.36 2otnA1 ILE 205 H 0.15 0.25 0.11 -0.55 8.25 8.21 2otnA1 ILE 205 HA 0.11 0.11 0.83 -0.75 4.18 4.47 2otnA1 ILE 205 HB 0.12 -0.01 0.15 -0.04 1.89 2.12 2otnA1 ILE 205 HG12 0.32 -0.04 -0.00 -0.04 1.49 1.72 2otnA1 ILE 205 HG13 0.24 0.04 -0.02 -0.04 1.21 1.43 2otnA1 ILE 205 HG23 0.09 0.02 -0.07 -0.04 0.93 0.92 2otnA1 ILE 205 HD13 0.21 0.00 -0.13 -0.04 0.88 0.92 2otnA1 LEU 206 H 0.09 0.38 0.34 -0.55 8.37 8.63 2otnA1 LEU 206 HA 0.06 0.13 0.71 -0.75 4.35 4.50 2otnA1 LEU 206 HB2 0.09 -0.03 -0.04 -0.04 1.64 1.61 2otnA1 LEU 206 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.64 2otnA1 LEU 206 HG 0.10 0.03 -0.05 -0.04 1.64 1.67 2otnA1 LEU 206 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.87 2otnA1 LEU 206 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2otnA1 ASN 207 H 0.07 0.41 0.27 -0.55 8.53 8.74 2otnA1 ASN 207 HA 0.04 0.17 0.31 -0.75 4.76 4.53 2otnA1 ASN 207 HB2 0.03 -0.10 0.23 -0.04 2.88 3.00 2otnA1 ASN 207 HB3 0.04 0.20 0.11 -0.04 2.79 3.10 2otnA1 ASN 207 HD21 0.07 0.01 -0.12 -0.04 7.03 6.94 2otnA1 ASN 207 HD22 0.05 0.10 -0.26 -0.04 7.74 7.59 2otnA1 GLU 208 H 0.03 0.14 0.17 -0.55 8.60 8.40 2otnA1 GLU 208 HA 0.04 0.30 0.52 -0.75 4.29 4.40 2otnA1 GLU 208 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 2otnA1 GLU 208 HB3 0.02 -0.01 0.14 -0.04 1.99 2.11 2otnA1 GLU 208 HG2 0.03 0.25 0.06 -0.04 2.34 2.64 2otnA1 GLU 208 HG3 0.03 -0.08 0.01 -0.04 2.34 2.25 2otnA1 GLU 209 H 0.03 0.00 -0.19 -0.55 8.60 7.89 2otnA1 GLU 209 HA 0.02 0.24 0.81 -0.75 4.29 4.61 2otnA1 GLU 209 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 2otnA1 GLU 209 HB3 0.01 0.05 0.25 -0.04 1.99 2.27 2otnA1 GLU 209 HG2 0.01 0.09 -0.09 -0.04 2.34 2.32 2otnA1 GLU 209 HG3 0.02 -0.06 -0.12 -0.04 2.34 2.13 2otnA1 GLU 210 H 0.04 0.40 -0.16 -0.55 8.60 8.33 2otnA1 GLU 210 HA -0.01 0.36 0.97 -0.75 4.29 4.86 2otnA1 GLU 210 HB2 0.06 -0.01 -0.50 -0.04 2.09 1.60 2otnA1 GLU 210 HB3 0.08 -0.13 -0.06 -0.04 1.99 1.84 2otnA1 GLU 210 HG2 0.24 -0.01 -0.10 -0.04 2.34 2.43 2otnA1 GLU 210 HG3 0.10 0.08 0.08 -0.04 2.34 2.56 2otnA1 MET 211 H 0.02 0.59 0.42 -0.55 8.47 8.95 2otnA1 MET 211 HA 0.11 0.09 0.93 -0.75 4.52 4.89 2otnA1 MET 211 HB2 0.09 0.09 -0.00 -0.04 2.15 2.29 2otnA1 MET 211 HB3 0.08 0.03 -0.18 -0.04 2.03 1.92 2otnA1 MET 211 HG2 0.02 0.02 -0.15 -0.04 2.63 2.47 2otnA1 MET 211 HG3 0.07 -0.10 -0.23 -0.04 2.56 2.25 2otnA1 MET 211 HE3 0.05 0.02 -0.29 -0.04 2.10 1.84 2otnA1 ASN 212 H 0.12 0.53 0.39 -0.55 8.53 9.02 2otnA1 ASN 212 HA 0.20 0.27 1.05 -0.75 4.76 5.52 2otnA1 ASN 212 HB2 0.09 -0.13 0.16 -0.04 2.88 2.96 2otnA1 ASN 212 HB3 0.10 0.04 0.09 -0.04 2.79 2.98 2otnA1 ASN 212 HD21 0.03 0.04 -0.00 -0.04 7.03 7.05 2otnA1 ASN 212 HD22 0.05 -0.10 0.03 -0.04 7.74 7.68 2otnA1 PHE 213 H 0.22 0.55 0.30 -0.55 8.34 8.85 2otnA1 PHE 213 HA 0.02 0.25 0.93 -0.75 4.62 5.07 2otnA1 PHE 213 HB2 -0.01 0.01 -0.33 -0.04 3.15 2.78 2otnA1 PHE 213 HB3 0.01 0.00 -0.14 -0.04 3.06 2.90 2otnA1 PHE 213 HD2 -0.02 -0.02 -0.22 -0.04 7.28 6.98 2otnA1 PHE 213 HE2 -0.05 0.03 -0.31 -0.04 7.38 7.00 2otnA1 PHE 213 HZ -0.04 -0.10 -0.25 -0.04 7.32 6.88 2otnA1 ARG 214 H -0.41 0.64 0.41 -0.55 8.46 8.56 2otnA1 ARG 214 HA -0.05 0.11 0.44 -0.75 4.34 4.09 2otnA1 ARG 214 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 2otnA1 ARG 214 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.85 2otnA1 ARG 214 HG2 0.01 -0.02 -0.43 -0.04 1.67 1.19 2otnA1 ARG 214 HG3 -0.02 0.07 -0.07 -0.04 1.67 1.61 2otnA1 ARG 214 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 2otnA1 ARG 214 HD3 0.05 0.03 0.19 -0.04 3.22 3.45 2otnA1 VAL 215 H -0.02 0.28 0.17 -0.55 8.24 8.12 2otnA1 VAL 215 HA -0.06 0.32 0.91 -0.75 4.13 4.54 2otnA1 VAL 215 HB -0.19 0.02 -0.26 -0.04 2.12 1.65 2otnA1 VAL 215 HG13 0.16 -0.04 -0.05 -0.04 0.97 1.00 2otnA1 VAL 215 HG23 0.05 -0.01 -0.40 -0.04 0.95 0.55 2otnA1 TRP 216 H 0.28 0.63 0.23 -0.55 7.97 8.56 2otnA1 TRP 216 HA -0.01 0.16 0.66 -0.75 4.62 4.67 2otnA1 TRP 216 HB2 0.04 0.07 0.08 -0.04 3.23 3.38 2otnA1 TRP 216 HB3 0.00 -0.00 0.23 -0.04 3.23 3.41 2otnA1 TRP 216 HD1 -0.09 -0.02 -0.35 -0.04 7.22 6.72 2otnA1 TRP 216 HE1 -0.05 0.01 -0.19 -0.04 10.20 9.92 2otnA1 TRP 216 HE3 -0.03 -0.03 -0.16 -0.04 7.59 7.33 2otnA1 TRP 216 HZ2 -0.03 0.05 -0.06 -0.04 7.44 7.36 2otnA1 TRP 216 HZ3 -0.03 -0.03 0.04 -0.04 7.13 7.08 2otnA1 TRP 216 HH2 -0.02 0.05 0.04 -0.04 7.19 7.22 2otnA1 GLU 217 H -0.39 0.92 0.20 -0.55 8.60 8.79 2otnA1 GLU 217 HA -0.11 0.00 0.72 -0.75 4.29 4.15 2otnA1 GLU 217 HB2 -0.27 0.00 0.18 -0.04 2.09 1.96 2otnA1 GLU 217 HB3 -0.16 0.17 0.04 -0.04 1.99 1.99 2otnA1 GLU 217 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.27 2otnA1 GLU 217 HG3 -0.06 -0.04 -0.03 -0.04 2.34 2.17 2otnA1 ARG 218 H -0.08 0.13 0.20 -0.55 8.46 8.15 2otnA1 ARG 218 HA 0.00 0.07 0.53 -0.75 4.34 4.19 2otnA1 ARG 218 HB2 -0.09 0.14 -0.22 -0.04 1.90 1.69 2otnA1 ARG 218 HB3 -0.10 -0.11 0.07 -0.04 1.80 1.62 2otnA1 ARG 218 HG2 -0.06 -0.03 -0.29 -0.04 1.67 1.25 2otnA1 ARG 218 HG3 -0.05 0.10 -0.06 -0.04 1.67 1.62 2otnA1 ARG 218 HD2 -0.13 -0.05 -0.07 -0.04 3.22 2.92 2otnA1 ARG 218 HD3 -0.08 -0.09 -0.06 -0.04 3.22 2.95 2otnA1 GLY 219 H -0.00 0.17 0.06 -0.55 8.43 8.11 2otnA1 GLY 219 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 2otnA1 GLY 219 HA3 -0.06 0.08 0.29 -0.51 4.01 3.81 2otnA1 SER 220 H -0.21 0.28 -0.72 -0.55 8.46 7.26 2otnA1 SER 220 HA -0.17 0.16 0.79 -0.75 4.49 4.51 2otnA1 SER 220 HB2 -0.25 -0.09 0.04 -0.04 3.95 3.60 2otnA1 SER 220 HB3 -0.19 -0.02 -0.06 -0.04 3.93 3.62 2otnA1 GLY 221 H -0.68 0.22 0.13 -0.55 8.43 7.56 2otnA1 GLY 221 HA2 -3.12 0.05 0.31 -0.51 4.01 0.74 2otnA1 GLY 221 HA3 -1.11 0.17 0.71 -0.51 4.01 3.27 2otnA1 VAL 222 H -0.42 0.20 0.10 -0.55 8.24 7.57 2otnA1 VAL 222 HA -0.09 0.29 0.66 -0.75 4.13 4.23 2otnA1 VAL 222 HB -0.02 0.01 0.18 -0.04 2.12 2.25 2otnA1 VAL 222 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 2otnA1 VAL 222 HG23 0.26 -0.01 -0.02 -0.04 0.95 1.14 2otnA1 THR 223 H -0.06 0.33 0.34 -0.55 8.28 8.34 2otnA1 THR 223 HA -0.05 0.25 0.95 -0.75 4.39 4.77 2otnA1 THR 223 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 2otnA1 THR 223 HG23 -0.12 0.04 -0.19 -0.04 1.22 0.90 2otnA1 GLN 224 H -0.00 0.23 0.14 -0.55 8.47 8.30 2otnA1 GLN 224 HA 0.04 0.06 0.46 -0.75 4.36 4.16 2otnA1 GLN 224 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 2otnA1 GLN 224 HB3 0.03 0.09 -0.01 -0.04 2.02 2.09 2otnA1 GLN 224 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2otnA1 GLN 224 HG3 -0.00 0.03 0.02 -0.04 2.39 2.40 2otnA1 GLN 224 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2otnA1 GLN 224 HE22 0.01 -0.00 -0.11 -0.04 7.69 7.55 2otnA1 ALA 225 H 0.05 0.08 -0.48 -0.55 8.40 7.50 2otnA1 ALA 225 HA 0.03 0.04 0.67 -0.75 4.34 4.33 2otnA1 ALA 225 HB3 0.03 0.04 -0.13 -0.04 1.41 1.30 2otnA1 CYS 226 H 0.03 0.25 -0.05 -0.55 8.50 8.19 2otnA1 CYS 226 HA 0.03 0.20 0.79 -0.75 4.58 4.84 2otnA1 CYS 226 HB2 0.11 0.08 -0.09 -0.04 2.97 3.03 2otnA1 CYS 226 HB3 0.27 0.01 0.07 -0.04 2.97 3.27 2otnA1 GLY 227 H -0.02 0.28 -0.02 -0.55 8.43 8.12 2otnA1 GLY 227 HA2 -0.14 0.09 0.32 -0.51 4.01 3.77 2otnA1 GLY 227 HA3 -0.07 0.13 0.23 -0.51 4.01 3.79 2otnA1 THR 228 H -0.02 0.23 -0.02 -0.55 8.28 7.91 2otnA1 THR 228 HA -0.10 0.11 0.37 -0.75 4.39 4.03 2otnA1 THR 228 HB 0.14 0.03 -0.04 -0.04 4.32 4.41 2otnA1 THR 228 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 2otnA1 GLY 229 H -0.02 0.03 -0.55 -0.55 8.43 7.34 2otnA1 GLY 229 HA2 -0.69 0.10 0.27 -0.51 4.01 3.18 2otnA1 GLY 229 HA3 0.11 0.05 0.13 -0.51 4.01 3.79 2otnA1 ALA 230 H -0.31 0.39 -0.21 -0.55 8.40 7.73 2otnA1 ALA 230 HA -0.51 0.04 0.38 -0.75 4.34 3.49 2otnA1 ALA 230 HB3 -0.50 0.03 0.02 -0.04 1.41 0.92 2otnA1 CYS 231 H -0.21 0.46 -0.23 -0.55 8.50 7.98 2otnA1 CYS 231 HA -0.15 0.02 0.39 -0.75 4.58 4.09 2otnA1 CYS 231 HB2 -0.19 0.17 0.07 -0.04 2.97 2.98 2otnA1 CYS 231 HB3 -0.18 0.00 -0.13 -0.04 2.97 2.63 2otnA1 ALA 232 H -0.33 0.66 -0.08 -0.55 8.40 8.10 2otnA1 ALA 232 HA -0.25 0.02 0.38 -0.75 4.34 3.74 2otnA1 ALA 232 HB3 -0.42 0.04 -0.00 -0.04 1.41 0.99 2otnA1 ALA 233 H -0.11 0.47 -0.45 -0.55 8.40 7.76 2otnA1 ALA 233 HA -0.10 0.00 0.22 -0.75 4.34 3.70 2otnA1 ALA 233 HB3 0.07 0.05 -0.01 -0.04 1.41 1.47 2otnA1 VAL 234 H -0.09 0.44 -0.24 -0.55 8.24 7.81 2otnA1 VAL 234 HA 0.02 0.03 0.38 -0.75 4.13 3.80 2otnA1 VAL 234 HB -0.07 0.07 0.06 -0.04 2.12 2.14 2otnA1 VAL 234 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.73 2otnA1 VAL 234 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 2otnA1 VAL 235 H -0.19 0.61 -0.19 -0.55 8.24 7.93 2otnA1 VAL 235 HA -0.23 0.01 0.47 -0.75 4.13 3.63 2otnA1 VAL 235 HB -0.38 0.12 0.12 -0.04 2.12 1.94 2otnA1 VAL 235 HG13 -0.92 -0.01 -0.13 -0.04 0.97 -0.13 2otnA1 VAL 235 HG23 -0.87 0.03 -0.03 -0.04 0.95 0.04 2otnA1 ALA 236 H -0.12 0.74 -0.14 -0.55 8.40 8.35 2otnA1 ALA 236 HA -0.07 0.01 0.28 -0.75 4.34 3.80 2otnA1 ALA 236 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2otnA1 SER 237 H 0.10 0.48 -0.30 -0.55 8.46 8.19 2otnA1 SER 237 HA 0.33 0.05 0.47 -0.75 4.49 4.58 2otnA1 SER 237 HB2 0.19 -0.06 -0.15 -0.04 3.95 3.89 2otnA1 SER 237 HB3 0.39 -0.02 -0.04 -0.04 3.93 4.21 2otnA1 ILE 238 H 0.13 0.46 -0.30 -0.55 8.25 7.98 2otnA1 ILE 238 HA 0.10 0.17 0.62 -0.75 4.18 4.31 2otnA1 ILE 238 HB 0.52 0.06 0.09 -0.04 1.89 2.52 2otnA1 ILE 238 HG12 0.13 -0.06 -0.69 -0.04 1.49 0.82 2otnA1 ILE 238 HG13 0.16 0.04 -0.15 -0.04 1.21 1.22 2otnA1 ILE 238 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 2otnA1 ILE 238 HD13 0.34 -0.03 -0.14 -0.04 0.88 1.00 2otnA1 LEU 239 H 0.06 0.68 -0.06 -0.55 8.37 8.50 2otnA1 LEU 239 HA -0.07 0.01 0.40 -0.75 4.35 3.94 2otnA1 LEU 239 HB2 -0.48 0.12 0.10 -0.04 1.64 1.35 2otnA1 LEU 239 HB3 -1.69 -0.04 -0.08 -0.04 1.64 -0.22 2otnA1 LEU 239 HG -0.04 0.13 -0.03 -0.04 1.64 1.66 2otnA1 LEU 239 HD13 -0.30 -0.03 -0.12 -0.04 0.93 0.44 2otnA1 LEU 239 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2otnA1 ASN 240 H -0.10 0.49 -0.20 -0.55 8.53 8.17 2otnA1 ASN 240 HA 0.08 0.06 0.39 -0.75 4.76 4.54 2otnA1 ASN 240 HB2 -0.10 0.05 0.10 -0.04 2.88 2.90 2otnA1 ASN 240 HB3 -0.19 -0.05 0.12 -0.04 2.79 2.63 2otnA1 ASN 240 HD21 0.24 -0.08 -0.05 -0.04 7.03 7.10 2otnA1 ASN 240 HD22 0.21 0.35 -0.00 -0.04 7.74 8.25 2otnA1 GLY 241 H 0.01 0.47 -0.87 -0.55 8.43 7.49 2otnA1 GLY 241 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 2otnA1 GLY 241 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 2otnA1 LYS 242 H 0.01 0.33 -0.31 -0.55 8.42 7.90 2otnA1 LYS 242 HA 0.01 0.08 0.52 -0.75 4.32 4.17 2otnA1 LYS 242 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 2otnA1 LYS 242 HB3 0.07 -0.08 -0.02 -0.04 1.79 1.72 2otnA1 LYS 242 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.33 2otnA1 LYS 242 HG3 -0.08 0.12 -0.12 -0.04 1.46 1.33 2otnA1 LYS 242 HD2 -0.51 0.02 -0.04 -0.04 1.69 1.12 2otnA1 LYS 242 HD3 -0.10 -0.08 -0.03 -0.04 1.68 1.43 2otnA1 LYS 242 HE2 -0.15 -0.05 -0.02 -0.04 2.99 2.73 2otnA1 LYS 242 HE3 -0.19 0.06 -0.03 -0.04 2.99 2.79 2otnA1 MET 243 H 0.05 0.36 -0.10 -0.55 8.47 8.24 2otnA1 MET 243 HA 0.04 0.15 0.68 -0.75 4.52 4.63 2otnA1 MET 243 HB2 0.09 -0.07 -0.32 -0.04 2.15 1.80 2otnA1 MET 243 HB3 0.06 0.02 0.00 -0.04 2.03 2.07 2otnA1 MET 243 HG2 0.06 0.15 0.04 -0.04 2.63 2.83 2otnA1 MET 243 HG3 0.09 -0.05 -0.58 -0.04 2.56 1.98 2otnA1 MET 243 HE3 0.07 -0.02 -0.20 -0.04 2.10 1.90 2otnA1 GLU 244 H 0.03 0.18 0.13 -0.55 8.60 8.40 2otnA1 GLU 244 HA -0.00 0.17 0.75 -0.75 4.29 4.46 2otnA1 GLU 244 HB2 0.01 -0.04 0.09 -0.04 2.09 2.10 2otnA1 GLU 244 HB3 -0.02 0.13 -0.05 -0.04 1.99 2.01 2otnA1 GLU 244 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2otnA1 GLU 244 HG3 0.00 0.00 -0.10 -0.04 2.34 2.21 2otnA1 ARG 245 H -0.06 0.16 0.18 -0.55 8.46 8.18 2otnA1 ARG 245 HA -0.08 0.10 0.61 -0.75 4.34 4.22 2otnA1 ARG 245 HB2 -0.27 0.04 0.13 -0.04 1.90 1.76 2otnA1 ARG 245 HB3 -0.18 -0.05 0.11 -0.04 1.80 1.64 2otnA1 ARG 245 HG2 -0.40 -0.04 -0.06 -0.04 1.67 1.13 2otnA1 ARG 245 HG3 -0.34 0.01 -0.18 -0.04 1.67 1.12 2otnA1 ARG 245 HD2 -1.00 -0.00 -0.00 -0.04 3.22 2.18 2otnA1 ARG 245 HD3 -1.30 -0.02 -0.03 -0.04 3.22 1.83 2otnA1 GLY 246 H -0.04 0.60 0.18 -0.55 8.43 8.62 2otnA1 GLY 246 HA2 -0.03 -0.12 0.24 -0.51 4.01 3.59 2otnA1 GLY 246 HA3 -0.05 0.07 0.47 -0.51 4.01 3.99 2otnA1 LYS 247 H 0.00 0.31 -0.60 -0.55 8.42 7.57 2otnA1 LYS 247 HA -0.00 0.05 0.68 -0.75 4.32 4.29 2otnA1 LYS 247 HB2 0.02 0.13 0.05 -0.04 1.87 2.03 2otnA1 LYS 247 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 2otnA1 LYS 247 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.32 2otnA1 LYS 247 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.39 2otnA1 LYS 247 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 2otnA1 LYS 247 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2otnA1 LYS 247 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.88 2otnA1 LYS 247 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2otnA1 GLU 248 H -0.00 0.11 0.11 -0.55 8.60 8.28 2otnA1 GLU 248 HA 0.00 0.16 0.54 -0.75 4.29 4.24 2otnA1 GLU 248 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.02 2otnA1 GLU 248 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2otnA1 GLU 248 HG2 -0.02 -0.01 -0.31 -0.04 2.34 1.95 2otnA1 GLU 248 HG3 -0.02 -0.00 -0.32 -0.04 2.34 1.96 2otnA1 ILE 249 H -0.01 0.88 0.34 -0.55 8.25 8.92 2otnA1 ILE 249 HA -0.01 0.22 0.75 -0.75 4.18 4.38 2otnA1 ILE 249 HB -0.00 0.01 0.10 -0.04 1.89 1.96 2otnA1 ILE 249 HG12 0.03 0.02 -0.12 -0.04 1.49 1.37 2otnA1 ILE 249 HG13 0.02 -0.05 -0.40 -0.04 1.21 0.74 2otnA1 ILE 249 HG23 -0.00 -0.04 -0.47 -0.04 0.93 0.38 2otnA1 ILE 249 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 2otnA1 THR 250 H -0.05 0.58 0.32 -0.55 8.28 8.59 2otnA1 THR 250 HA -0.12 0.18 0.83 -0.75 4.39 4.52 2otnA1 THR 250 HB -0.18 -0.05 0.24 -0.04 4.32 4.30 2otnA1 THR 250 HG23 -0.34 -0.02 -0.15 -0.04 1.22 0.67 2otnA1 VAL 251 H -0.17 0.78 0.44 -0.55 8.24 8.75 2otnA1 VAL 251 HA -0.11 0.22 0.95 -0.75 4.13 4.43 2otnA1 VAL 251 HB -0.18 -0.09 0.17 -0.04 2.12 1.98 2otnA1 VAL 251 HG13 -0.15 -0.02 -0.24 -0.04 0.97 0.52 2otnA1 VAL 251 HG23 -0.11 0.04 -0.16 -0.04 0.95 0.68 2otnA1 HIS 252 H -0.05 0.77 0.35 -0.55 8.41 8.93 2otnA1 HIS 252 HA 0.02 0.12 0.89 -0.75 4.63 4.91 2otnA1 HIS 252 HB2 0.05 -0.07 0.32 -0.04 3.26 3.52 2otnA1 HIS 252 HB3 0.04 0.06 0.09 -0.04 3.20 3.35 2otnA1 HIS 252 HD2 0.04 0.00 -0.10 -0.04 6.97 6.86 2otnA1 HIS 252 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2otnA1 LEU 253 H 0.04 0.50 0.27 -0.55 8.37 8.64 2otnA1 LEU 253 HA 0.23 0.19 0.87 -0.75 4.35 4.89 2otnA1 LEU 253 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 2otnA1 LEU 253 HB3 0.14 -0.04 0.19 -0.04 1.64 1.89 2otnA1 LEU 253 HG -0.11 0.10 -0.02 -0.04 1.64 1.57 2otnA1 LEU 253 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 2otnA1 LEU 253 HD23 -0.36 -0.03 -0.23 -0.04 0.89 0.23 2otnA1 ALA 254 H 0.14 0.17 0.23 -0.55 8.40 8.39 2otnA1 ALA 254 HA 0.07 0.07 0.54 -0.75 4.34 4.26 2otnA1 ALA 254 HB3 0.06 0.00 0.17 -0.04 1.41 1.60 2otnA1 GLY 255 H 0.06 0.47 0.09 -0.55 8.43 8.50 2otnA1 GLY 255 HA2 0.04 0.07 0.41 -0.51 4.01 4.03 2otnA1 GLY 255 HA3 0.05 0.04 0.23 -0.51 4.01 3.82 2otnA1 GLY 256 H 0.06 0.28 -0.37 -0.55 8.43 7.86 2otnA1 GLY 256 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 2otnA1 GLY 256 HA3 0.04 0.06 0.62 -0.51 4.01 4.22 2otnA1 ASP 257 H 0.02 0.14 0.20 -0.55 8.40 8.21 2otnA1 ASP 257 HA -0.03 0.34 1.12 -0.75 4.63 5.31 2otnA1 ASP 257 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 2otnA1 ASP 257 HB3 -0.06 0.03 -0.04 -0.04 2.70 2.59 2otnA1 LEU 258 H -0.11 0.56 0.43 -0.55 8.37 8.70 2otnA1 LEU 258 HA -0.07 0.28 0.94 -0.75 4.35 4.75 2otnA1 LEU 258 HB2 -0.15 -0.02 0.13 -0.04 1.64 1.56 2otnA1 LEU 258 HB3 -0.12 -0.00 -0.06 -0.04 1.64 1.42 2otnA1 LEU 258 HG -0.10 -0.02 -0.24 -0.04 1.64 1.24 2otnA1 LEU 258 HD13 -0.16 -0.03 -0.12 -0.04 0.93 0.58 2otnA1 LEU 258 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 2otnA1 MET 259 H -0.06 0.83 0.38 -0.55 8.47 9.07 2otnA1 MET 259 HA -0.07 0.27 0.90 -0.75 4.52 4.87 2otnA1 MET 259 HB2 -0.04 -0.03 0.14 -0.04 2.15 2.17 2otnA1 MET 259 HB3 -0.04 -0.00 -0.11 -0.04 2.03 1.84 2otnA1 MET 259 HG2 -0.03 -0.01 -0.11 -0.04 2.63 2.43 2otnA1 MET 259 HG3 -0.05 0.04 -0.16 -0.04 2.56 2.35 2otnA1 MET 259 HE3 -0.03 -0.00 -0.10 -0.04 2.10 1.93 2otnA1 ILE 260 H -0.05 0.76 0.31 -0.55 8.25 8.72 2otnA1 ILE 260 HA -0.04 0.38 1.05 -0.75 4.18 4.82 2otnA1 ILE 260 HB -0.06 0.05 0.02 -0.04 1.89 1.86 2otnA1 ILE 260 HG12 -0.08 -0.01 -0.20 -0.04 1.49 1.16 2otnA1 ILE 260 HG13 -0.09 -0.11 -0.58 -0.04 1.21 0.38 2otnA1 ILE 260 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 2otnA1 ILE 260 HD13 -0.15 -0.00 -0.30 -0.04 0.88 0.39 2otnA1 ALA 261 H 0.01 0.53 0.33 -0.55 8.40 8.72 2otnA1 ALA 261 HA 0.06 0.37 0.72 -0.75 4.34 4.74 2otnA1 ALA 261 HB3 0.02 -0.03 -0.18 -0.04 1.41 1.18 2otnA1 TRP 262 H 0.23 0.29 0.04 -0.55 7.97 7.98 2otnA1 TRP 262 HA -0.03 0.13 0.79 -0.75 4.62 4.75 2otnA1 TRP 262 HB2 -0.03 -0.01 -0.01 -0.04 3.23 3.14 2otnA1 TRP 262 HB3 -0.03 -0.03 0.16 -0.04 3.23 3.29 2otnA1 TRP 262 HD1 -0.02 0.01 -0.34 -0.04 7.22 6.82 2otnA1 TRP 262 HE1 -0.01 0.17 0.04 -0.04 10.20 10.36 2otnA1 TRP 262 HE3 -0.03 -0.00 -0.01 -0.04 7.59 7.50 2otnA1 TRP 262 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 2otnA1 TRP 262 HZ3 -0.07 0.02 -0.04 -0.04 7.13 6.99 2otnA1 TRP 262 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.10 2otnA1 THR 263 H 0.20 0.59 0.11 -0.55 8.28 8.62 2otnA1 THR 263 HA -0.02 0.04 0.30 -0.75 4.39 3.95 2otnA1 THR 263 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 2otnA1 THR 263 HG23 0.04 0.05 -0.01 -0.04 1.22 1.26 2otnA1 GLU 264 H -0.08 0.14 0.15 -0.55 8.60 8.26 2otnA1 GLU 264 HA -0.25 0.17 0.42 -0.75 4.29 3.88 2otnA1 GLU 264 HB2 -0.08 -0.04 0.07 -0.04 2.09 2.00 2otnA1 GLU 264 HB3 -0.10 0.06 0.04 -0.04 1.99 1.94 2otnA1 GLU 264 HG2 -0.12 -0.06 -0.07 -0.04 2.34 2.05 2otnA1 GLU 264 HG3 -0.08 0.02 0.00 -0.04 2.34 2.24 2otnA1 GLU 265 H -0.04 -0.02 -0.16 -0.55 8.60 7.83 2otnA1 GLU 265 HA -0.03 0.13 0.49 -0.75 4.29 4.13 2otnA1 GLU 265 HB2 0.01 -0.10 -0.00 -0.04 2.09 1.96 2otnA1 GLU 265 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 2otnA1 GLU 265 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2otnA1 GLU 265 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 2otnA1 GLY 266 H 0.01 0.13 -0.47 -0.55 8.43 7.55 2otnA1 GLY 266 HA2 0.13 0.10 0.17 -0.51 4.01 3.91 2otnA1 GLY 266 HA3 0.11 0.17 0.75 -0.51 4.01 4.53 2otnA1 ASN 267 H 0.09 -0.01 -0.13 -0.55 8.53 7.93 2otnA1 ASN 267 HA 0.11 0.14 0.04 -0.75 4.76 4.29 2otnA1 ASN 267 HB2 0.05 -0.05 -0.02 -0.04 2.88 2.82 2otnA1 ASN 267 HB3 0.04 -0.04 -0.05 -0.04 2.79 2.70 2otnA1 ASN 267 HD21 0.03 0.08 -0.09 -0.04 7.03 7.01 2otnA1 ASN 267 HD22 0.04 -0.07 -0.13 -0.04 7.74 7.53 2otnA1 VAL 268 H 0.04 0.67 0.18 -0.55 8.24 8.58 2otnA1 VAL 268 HA 0.13 0.20 1.09 -0.75 4.13 4.80 2otnA1 VAL 268 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 2otnA1 VAL 268 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 2otnA1 VAL 268 HG23 -0.22 0.03 0.01 -0.04 0.95 0.73 2otnA1 LEU 269 H 0.04 0.67 0.38 -0.55 8.37 8.91 2otnA1 LEU 269 HA -0.02 0.21 0.96 -0.75 4.35 4.75 2otnA1 LEU 269 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 2otnA1 LEU 269 HB3 -0.02 0.02 -0.09 -0.04 1.64 1.51 2otnA1 LEU 269 HG 0.02 -0.00 -0.14 -0.04 1.64 1.48 2otnA1 LEU 269 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 2otnA1 LEU 269 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 2otnA1 MET 270 H -0.04 0.68 0.36 -0.55 8.47 8.92 2otnA1 MET 270 HA -0.05 0.25 1.01 -0.75 4.52 4.98 2otnA1 MET 270 HB2 -0.07 0.00 -0.15 -0.04 2.15 1.90 2otnA1 MET 270 HB3 -0.05 -0.04 0.10 -0.04 2.03 2.00 2otnA1 MET 270 HG2 -0.07 0.03 -0.32 -0.04 2.63 2.23 2otnA1 MET 270 HG3 -0.09 0.02 -0.13 -0.04 2.56 2.32 2otnA1 MET 270 HE3 -0.05 -0.00 -0.11 -0.04 2.10 1.91 2otnA1 LYS 271 H -0.05 0.70 0.36 -0.55 8.42 8.87 2otnA1 LYS 271 HA -0.05 0.36 1.11 -0.75 4.32 4.99 2otnA1 LYS 271 HB2 -0.04 -0.04 -0.06 -0.04 1.87 1.69 2otnA1 LYS 271 HB3 -0.04 0.00 0.18 -0.04 1.79 1.89 2otnA1 LYS 271 HG2 -0.04 -0.01 -0.21 -0.04 1.46 1.16 2otnA1 LYS 271 HG3 -0.05 -0.01 -0.25 -0.04 1.46 1.11 2otnA1 LYS 271 HD2 -0.04 0.01 -0.10 -0.04 1.69 1.52 2otnA1 LYS 271 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.48 2otnA1 LYS 271 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.77 2otnA1 LYS 271 HE3 -0.04 0.02 -0.14 -0.04 2.99 2.78 2otnA1 GLY 272 H -0.04 0.54 0.40 -0.55 8.43 8.78 2otnA1 GLY 272 HA2 -0.04 0.17 0.76 -0.51 4.01 4.39 2otnA1 GLY 272 HA3 -0.04 0.01 0.34 -0.51 4.01 3.82 2otnA1 PRO 273 HA -0.04 0.32 0.61 -0.51 4.44 4.83 2otnA1 PRO 273 HB2 -0.06 0.02 0.08 -0.04 2.28 2.27 2otnA1 PRO 273 HB3 -0.03 0.07 0.17 -0.04 2.02 2.19 2otnA1 PRO 273 HG2 -0.03 -0.15 0.08 -0.04 2.03 1.88 2otnA1 PRO 273 HG3 -0.01 0.06 0.15 -0.04 2.03 2.18 2otnA1 PRO 273 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 2otnA1 PRO 273 HD3 -0.03 0.33 0.35 -0.04 3.65 4.26 2otnA1 ALA 274 H -0.06 0.45 0.20 -0.55 8.40 8.45 2otnA1 ALA 274 HA -0.11 0.11 0.56 -0.75 4.34 4.15 2otnA1 ALA 274 HB3 -0.04 -0.02 -0.18 -0.04 1.41 1.14 2otnA1 GLU 275 H -0.21 0.56 0.31 -0.55 8.60 8.72 2otnA1 GLU 275 HA -0.05 0.20 1.08 -0.75 4.29 4.77 2otnA1 GLU 275 HB2 -0.42 -0.06 0.08 -0.04 2.09 1.64 2otnA1 GLU 275 HB3 -0.01 0.17 -0.07 -0.04 1.99 2.04 2otnA1 GLU 275 HG2 -0.03 0.07 0.00 -0.04 2.34 2.34 2otnA1 GLU 275 HG3 -0.12 -0.09 -0.39 -0.04 2.34 1.70 2otnA1 VAL 276 H 0.01 0.18 0.19 -0.55 8.24 8.07 2otnA1 VAL 276 HA 0.06 0.14 0.85 -0.75 4.13 4.42 2otnA1 VAL 276 HB 0.03 0.00 0.12 -0.04 2.12 2.23 2otnA1 VAL 276 HG13 0.05 0.04 -0.21 -0.04 0.97 0.81 2otnA1 VAL 276 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.94 2otnA1 ILE 277 H 0.12 0.68 0.38 -0.55 8.25 8.87 2otnA1 ILE 277 HA 0.10 0.12 0.76 -0.75 4.18 4.40 2otnA1 ILE 277 HB 0.14 -0.01 0.07 -0.04 1.89 2.05 2otnA1 ILE 277 HG12 0.13 0.02 -0.08 -0.04 1.49 1.52 2otnA1 ILE 277 HG13 0.26 -0.04 -0.28 -0.04 1.21 1.11 2otnA1 ILE 277 HG23 0.08 0.01 -0.12 -0.04 0.93 0.85 2otnA1 ILE 277 HD13 0.12 -0.02 -0.23 -0.04 0.88 0.71 2otnA1 CYS 278 H 0.11 0.33 0.37 -0.55 8.50 8.76 2otnA1 CYS 278 HA 0.03 0.15 0.62 -0.75 4.58 4.63 2otnA1 CYS 278 HB2 0.05 0.06 0.15 -0.04 2.97 3.18 2otnA1 CYS 278 HB3 0.08 0.10 -0.26 -0.04 2.97 2.84 2otnA1 ARG 279 H -0.05 0.32 0.27 -0.55 8.46 8.44 2otnA1 ARG 279 HA -0.34 0.17 0.78 -0.75 4.34 4.20 2otnA1 ARG 279 HB2 -0.06 0.10 0.27 -0.04 1.90 2.16 2otnA1 ARG 279 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 2otnA1 ARG 279 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 2otnA1 ARG 279 HG3 -0.04 0.02 -0.06 -0.04 1.67 1.55 2otnA1 ARG 279 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 2otnA1 ARG 279 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 2otnA1 GLY 280 H -0.70 0.56 0.37 -0.55 8.43 8.11 2otnA1 GLY 280 HA2 -0.13 0.08 0.46 -0.51 4.01 3.91 2otnA1 GLY 280 HA3 -0.23 0.08 0.40 -0.51 4.01 3.75 2otnA1 VAL 281 H 0.08 0.25 0.18 -0.55 8.24 8.20 2otnA1 VAL 281 HA 0.19 0.23 0.86 -0.75 4.13 4.65 2otnA1 VAL 281 HB 0.06 -0.01 0.09 -0.04 2.12 2.21 2otnA1 VAL 281 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 2otnA1 VAL 281 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.81 2otnA1 TYR 282 H 0.22 0.70 0.28 -0.55 8.29 8.93 2otnA1 TYR 282 HA -0.01 0.14 0.87 -0.75 4.56 4.81 2otnA1 TYR 282 HB2 -0.37 -0.01 -0.03 -0.04 3.06 2.61 2otnA1 TYR 282 HB3 -0.66 -0.00 0.09 -0.04 2.98 2.37 2otnA1 TYR 282 HD2 -0.65 -0.03 -0.09 -0.04 7.15 6.34 2otnA1 TYR 282 HE2 -0.25 0.02 -0.09 -0.04 6.85 6.49 2otnA1 GLU 283 H -0.34 0.23 0.17 -0.55 8.60 8.12 2otnA1 GLU 283 HA -0.28 0.24 1.00 -0.75 4.29 4.49 2otnA1 GLU 283 HB2 -0.17 0.00 0.11 -0.04 2.09 1.98 2otnA1 GLU 283 HB3 -0.17 0.03 0.03 -0.04 1.99 1.84 2otnA1 GLU 283 HG2 -0.10 0.02 -0.14 -0.04 2.34 2.08 2otnA1 GLU 283 HG3 -0.07 -0.01 -0.18 -0.04 2.34 2.05 2otnA1 TYR 284 H -0.43 0.66 0.36 -0.55 8.29 8.34 2otnA1 TYR 284 HA -0.29 0.16 0.73 -0.75 4.56 4.41 2otnA1 TYR 284 HB2 -0.12 0.01 0.05 -0.04 3.06 2.95 2otnA1 TYR 284 HB3 -0.64 0.08 -0.29 -0.04 2.98 2.09 2otnA1 TYR 284 HD2 -0.24 0.03 -0.37 -0.04 7.15 6.53 2otnA1 TYR 284 HE2 0.21 -0.00 -0.22 -0.04 6.85 6.79 2otnA1 LYS 285 H 0.04 0.29 0.21 -0.55 8.42 8.40 2otnA1 LYS 285 HA -0.16 0.32 1.02 -0.75 4.32 4.75 2otnA1 LYS 285 HB2 -0.09 0.00 -0.10 -0.04 1.87 1.64 2otnA1 LYS 285 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 2otnA1 LYS 285 HG2 -0.09 -0.02 -0.28 -0.04 1.46 1.02 2otnA1 LYS 285 HG3 -0.09 0.00 -0.17 -0.04 1.46 1.16 2otnA1 LYS 285 HD2 -0.05 0.01 -0.09 -0.04 1.69 1.52 2otnA1 LYS 285 HD3 -0.05 -0.02 -0.12 -0.04 1.68 1.45 2otnA1 LYS 285 HE2 -0.05 -0.01 -0.18 -0.04 2.99 2.71 2otnA1 LYS 285 HE3 -0.05 0.00 -0.15 -0.04 2.99 2.76 2otnA1 ILE 286 H -0.28 0.56 0.22 -0.55 8.25 8.20 2otnA1 ILE 286 HA -0.06 0.11 0.89 -0.75 4.18 4.37 2otnA1 ILE 286 HB -0.73 -0.01 0.14 -0.04 1.89 1.25 2otnA1 ILE 286 HG12 0.06 0.09 -0.09 -0.04 1.49 1.50 2otnA1 ILE 286 HG13 0.25 -0.05 -0.40 -0.04 1.21 0.96 2otnA1 ILE 286 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 2otnA1 ILE 286 HD13 0.18 -0.01 -0.08 -0.04 0.88 0.94 2otnA1 GLU 287 H -0.06 0.14 -0.02 -0.55 8.60 8.12 2otnA1 GLU 287 HA -0.06 0.31 0.76 -0.75 4.29 4.55 2otnA1 GLU 287 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 2otnA1 GLU 287 HB3 -0.02 0.07 0.05 -0.04 1.99 2.04 2otnA1 GLU 287 HG2 -0.05 0.01 -0.20 -0.04 2.34 2.06 2otnA1 GLU 287 HG3 -0.05 -0.03 -0.18 -0.04 2.34 2.04