============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 4 1.040 1.572 -7.587 -10.194 -99.200 -91.000 TRP6 4 1.020 0.809 -8.675 -12.129 -99.200 -91.000 TYR 18 0.840 -11.670 -18.663 -9.285 -99.200 -91.000 PHE 19 1.000 -3.774 -19.115 -13.013 -99.200 -91.000 PHE 30 1.000 -15.238 -18.862 -24.248 -99.200 -91.000 HIS 31 0.900 -16.032 -17.944 -15.248 -99.200 -91.000 PHE 35 1.000 -13.827 -24.873 -24.083 -99.200 -91.000 HIS 52 0.900 -19.895 -24.652 -36.097 -99.200 -91.000 TYR 57 0.840 -21.646 -26.543 -31.195 -99.200 -91.000 TYR 62 0.840 -16.512 -27.587 -35.254 -99.200 -91.000 TYR 66 0.840 -18.300 -28.627 -39.398 -99.200 -91.000 TYR 92 0.840 -45.248 -67.612-122.359 -99.200 -91.000 HIS 98 0.900 -52.451 -69.443-140.299 -99.200 -91.000 TYR 126 0.840 -91.937 -85.134-180.156 -99.200 -91.000 TRP 138 1.040 -91.708 -91.507-193.483 -99.200 -91.000 TRP6 138 1.020 -91.977 -90.827-195.714 -99.200 -91.000 HIS 139 0.900 -95.277 -86.537-187.287 -99.200 -91.000 PHE 143 1.000 -93.990 -94.677-193.225 -99.200 -91.000 TYR 165 0.840 -96.682 -96.994-202.953 -99.200 -91.000 TYR 170 0.840 -92.124-103.492-202.431 -99.200 -91.000 PHE 174 1.000 -94.051-103.620-207.491 -99.200 -91.000 PHE 179 1.000 -105.650-101.945-210.591 -99.200 -91.000 PHE 181 1.000 -104.668 -95.433-219.482 -99.200 -91.000 HIS 190 0.900 -112.574 -71.774-220.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8tA12 MET 1 HA 0.02 -0.03 0.18 -0.75 4.52 3.93 1b8tA12 MET 1 HB2 0.02 -0.05 -0.00 -0.04 2.15 2.07 1b8tA12 MET 1 HB3 0.03 0.04 -0.20 -0.04 2.03 1.86 1b8tA12 MET 1 HG2 0.02 0.02 0.05 -0.04 2.63 2.67 1b8tA12 MET 1 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 1b8tA12 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1b8tA12 PRO 2 HA 0.04 0.06 0.60 -0.51 4.44 4.62 1b8tA12 PRO 2 HB2 0.04 0.02 0.07 -0.04 2.28 2.37 1b8tA12 PRO 2 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1b8tA12 PRO 2 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1b8tA12 PRO 2 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1b8tA12 PRO 2 HD2 0.02 0.08 0.14 -0.04 3.68 3.88 1b8tA12 PRO 2 HD3 0.02 0.11 0.15 -0.04 3.65 3.89 1b8tA12 ASN 3 H 0.05 0.16 0.26 -0.55 8.53 8.45 1b8tA12 ASN 3 HA 0.12 0.15 0.72 -0.75 4.76 4.99 1b8tA12 ASN 3 HB2 0.03 0.09 0.09 -0.04 2.88 3.05 1b8tA12 ASN 3 HB3 0.01 -0.01 -0.04 -0.04 2.79 2.70 1b8tA12 ASN 3 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.91 1b8tA12 ASN 3 HD22 -0.05 -0.04 0.04 -0.04 7.74 7.65 1b8tA12 TRP 4 H 0.18 0.19 0.21 -0.55 7.97 8.01 1b8tA12 TRP 4 HA -0.01 0.22 0.90 -0.75 4.62 4.99 1b8tA12 TRP 4 HB2 -0.01 -0.01 0.10 -0.04 3.23 3.27 1b8tA12 TRP 4 HB3 -0.01 0.04 -0.12 -0.04 3.23 3.10 1b8tA12 TRP 4 HD1 -0.01 0.01 0.03 -0.04 7.22 7.20 1b8tA12 TRP 4 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.11 1b8tA12 TRP 4 HE3 -0.01 -0.00 -0.01 -0.04 7.59 7.52 1b8tA12 TRP 4 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.33 1b8tA12 TRP 4 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.03 1b8tA12 TRP 4 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 1b8tA12 GLY 5 H 0.09 0.23 0.17 -0.55 8.43 8.37 1b8tA12 GLY 5 HA2 -1.09 0.02 0.35 -0.51 4.01 2.78 1b8tA12 GLY 5 HA3 -0.47 0.14 0.60 -0.51 4.01 3.77 1b8tA12 GLY 6 H -0.28 0.24 0.17 -0.55 8.43 8.01 1b8tA12 GLY 6 HA2 -0.04 0.02 0.39 -0.51 4.01 3.86 1b8tA12 GLY 6 HA3 -0.01 0.13 0.46 -0.51 4.01 4.07 1b8tA12 GLY 7 H 0.01 0.12 0.11 -0.55 8.43 8.13 1b8tA12 GLY 7 HA2 0.04 0.09 0.79 -0.51 4.01 4.42 1b8tA12 GLY 7 HA3 0.06 0.25 0.56 -0.51 4.01 4.37 1b8tA12 LYS 8 H 0.04 0.38 0.23 -0.55 8.42 8.51 1b8tA12 LYS 8 HA 0.01 0.32 0.91 -0.75 4.32 4.81 1b8tA12 LYS 8 HB2 -0.01 -0.06 -0.09 -0.04 1.87 1.67 1b8tA12 LYS 8 HB3 -0.08 -0.09 -0.07 -0.04 1.79 1.51 1b8tA12 LYS 8 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1b8tA12 LYS 8 HG3 -0.02 0.06 0.13 -0.04 1.46 1.59 1b8tA12 LYS 8 HD2 -0.00 -0.08 -0.11 -0.04 1.69 1.46 1b8tA12 LYS 8 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.54 1b8tA12 LYS 8 HE2 0.02 0.14 0.00 -0.04 2.99 3.11 1b8tA12 LYS 8 HE3 0.04 0.02 -0.10 -0.04 2.99 2.90 1b8tA12 LYS 9 H -0.03 0.24 0.10 -0.55 8.42 8.18 1b8tA12 LYS 9 HA 0.02 0.13 0.96 -0.75 4.32 4.68 1b8tA12 LYS 9 HB2 0.03 0.09 -0.09 -0.04 1.87 1.85 1b8tA12 LYS 9 HB3 0.02 0.05 -0.14 -0.04 1.79 1.69 1b8tA12 LYS 9 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1b8tA12 LYS 9 HG3 -0.01 -0.10 0.24 -0.04 1.46 1.55 1b8tA12 LYS 9 HD2 0.03 0.02 -0.19 -0.04 1.69 1.50 1b8tA12 LYS 9 HD3 0.02 0.06 -0.04 -0.04 1.68 1.68 1b8tA12 LYS 9 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 1b8tA12 LYS 9 HE3 -0.00 -0.12 0.14 -0.04 2.99 2.96 1b8tA12 CYS 10 H 0.03 0.68 0.20 -0.55 8.50 8.86 1b8tA12 CYS 10 HA -0.01 0.30 0.66 -0.75 4.58 4.77 1b8tA12 CYS 10 HB2 -0.46 -0.01 0.09 -0.04 2.97 2.55 1b8tA12 CYS 10 HB3 0.25 -0.00 0.34 -0.04 2.97 3.52 1b8tA12 GLY 11 H 0.13 0.45 0.37 -0.55 8.43 8.83 1b8tA12 GLY 11 HA2 0.08 0.13 0.43 -0.51 4.01 4.14 1b8tA12 GLY 11 HA3 0.12 0.07 0.35 -0.51 4.01 4.04 1b8tA12 VAL 12 H 0.19 -0.17 -0.55 -0.55 8.24 7.16 1b8tA12 VAL 12 HA -0.05 0.29 0.73 -0.75 4.13 4.34 1b8tA12 VAL 12 HB 0.13 -0.22 0.11 -0.04 2.12 2.11 1b8tA12 VAL 12 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 1b8tA12 VAL 12 HG23 -0.80 0.03 -0.16 -0.04 0.95 -0.02 1b8tA12 CYS 13 H 0.13 -0.09 0.09 -0.55 8.50 8.08 1b8tA12 CYS 13 HA 0.03 0.24 0.58 -0.75 4.58 4.68 1b8tA12 CYS 13 HB2 0.03 0.09 0.06 -0.04 2.97 3.11 1b8tA12 CYS 13 HB3 0.06 0.01 0.07 -0.04 2.97 3.06 1b8tA12 GLN 14 H 0.11 0.03 -0.13 -0.55 8.47 7.93 1b8tA12 GLN 14 HA 0.07 0.16 0.29 -0.75 4.36 4.12 1b8tA12 GLN 14 HB2 0.03 0.07 -0.53 -0.04 2.15 1.69 1b8tA12 GLN 14 HB3 0.04 0.02 0.32 -0.04 2.02 2.36 1b8tA12 GLN 14 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 1b8tA12 GLN 14 HG3 0.03 0.02 -0.06 -0.04 2.39 2.35 1b8tA12 GLN 14 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.93 1b8tA12 GLN 14 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1b8tA12 LYS 15 H 0.18 -0.08 0.07 -0.55 8.42 8.04 1b8tA12 LYS 15 HA 0.09 0.27 0.94 -0.75 4.32 4.87 1b8tA12 LYS 15 HB2 0.07 -0.01 -0.13 -0.04 1.87 1.76 1b8tA12 LYS 15 HB3 0.15 -0.04 -0.08 -0.04 1.79 1.79 1b8tA12 LYS 15 HG2 0.05 0.08 0.08 -0.04 1.46 1.63 1b8tA12 LYS 15 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 1b8tA12 LYS 15 HD2 0.07 0.05 -0.01 -0.04 1.69 1.76 1b8tA12 LYS 15 HD3 0.07 -0.07 0.11 -0.04 1.68 1.75 1b8tA12 LYS 15 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 1b8tA12 LYS 15 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.90 1b8tA12 ALA 16 H 0.11 0.19 0.16 -0.55 8.40 8.32 1b8tA12 ALA 16 HA 0.09 0.05 0.73 -0.75 4.34 4.45 1b8tA12 ALA 16 HB3 0.08 0.03 0.12 -0.04 1.41 1.59 1b8tA12 VAL 17 H 0.04 0.53 0.15 -0.55 8.24 8.41 1b8tA12 VAL 17 HA 0.37 0.22 0.78 -0.75 4.13 4.75 1b8tA12 VAL 17 HB -0.11 -0.10 -0.05 -0.04 2.12 1.83 1b8tA12 VAL 17 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.68 1b8tA12 VAL 17 HG23 -0.81 0.03 -0.25 -0.04 0.95 -0.12 1b8tA12 TYR 18 H 0.06 0.18 0.10 -0.55 8.29 8.08 1b8tA12 TYR 18 HA 0.06 0.16 0.96 -0.75 4.56 4.99 1b8tA12 TYR 18 HB2 0.05 0.05 0.19 -0.04 3.06 3.31 1b8tA12 TYR 18 HB3 0.05 0.05 -0.02 -0.04 2.98 3.01 1b8tA12 TYR 18 HD2 0.09 -0.01 0.13 -0.04 7.15 7.31 1b8tA12 TYR 18 HE2 0.06 -0.01 0.05 -0.04 6.85 6.91 1b8tA12 PHE 19 H 0.03 -0.00 -0.16 -0.55 8.34 7.66 1b8tA12 PHE 19 HA -0.12 0.02 0.30 -0.75 4.62 4.07 1b8tA12 PHE 19 HB2 -0.05 0.04 -0.09 -0.04 3.15 3.01 1b8tA12 PHE 19 HB3 -0.06 0.26 -0.15 -0.04 3.06 3.08 1b8tA12 PHE 19 HD2 -0.05 0.03 -0.01 -0.04 7.28 7.22 1b8tA12 PHE 19 HE2 -0.03 0.03 0.02 -0.04 7.38 7.37 1b8tA12 PHE 19 HZ -0.02 0.04 0.03 -0.04 7.32 7.32 1b8tA12 ALA 20 H -1.87 0.19 0.08 -0.55 8.40 6.26 1b8tA12 ALA 20 HA -0.66 0.07 0.41 -0.75 4.34 3.40 1b8tA12 ALA 20 HB3 -0.18 0.04 0.09 -0.04 1.41 1.32 1b8tA12 GLU 21 H -0.49 0.73 -0.07 -0.55 8.60 8.22 1b8tA12 GLU 21 HA -0.15 0.16 0.53 -0.75 4.29 4.07 1b8tA12 GLU 21 HB2 -0.40 0.17 0.14 -0.04 2.09 1.95 1b8tA12 GLU 21 HB3 -0.05 -0.11 -0.01 -0.04 1.99 1.78 1b8tA12 GLU 21 HG2 0.13 -0.16 0.10 -0.04 2.34 2.37 1b8tA12 GLU 21 HG3 -0.01 0.05 0.17 -0.04 2.34 2.51 1b8tA12 GLU 22 H -0.27 -0.04 -0.35 -0.55 8.60 7.40 1b8tA12 GLU 22 HA -0.19 -0.02 0.11 -0.75 4.29 3.43 1b8tA12 GLU 22 HB2 -0.13 0.06 -0.15 -0.04 2.09 1.83 1b8tA12 GLU 22 HB3 -0.14 -0.16 -0.05 -0.04 1.99 1.60 1b8tA12 GLU 22 HG2 -0.08 -0.03 -0.05 -0.04 2.34 2.14 1b8tA12 GLU 22 HG3 -0.32 -0.05 -0.21 -0.04 2.34 1.72 1b8tA12 VAL 23 H -0.10 0.31 0.19 -0.55 8.24 8.09 1b8tA12 VAL 23 HA -0.10 0.15 0.98 -0.75 4.13 4.40 1b8tA12 VAL 23 HB 0.16 0.10 0.09 -0.04 2.12 2.43 1b8tA12 VAL 23 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.72 1b8tA12 VAL 23 HG23 -0.08 0.04 -0.05 -0.04 0.95 0.83 1b8tA12 GLN 24 H -0.09 0.17 0.08 -0.55 8.47 8.09 1b8tA12 GLN 24 HA -0.16 0.04 0.51 -0.75 4.36 4.00 1b8tA12 GLN 24 HB2 -0.06 0.03 -0.07 -0.04 2.15 2.01 1b8tA12 GLN 24 HB3 -0.07 -0.01 0.01 -0.04 2.02 1.91 1b8tA12 GLN 24 HG2 -0.06 -0.02 0.16 -0.04 2.40 2.44 1b8tA12 GLN 24 HG3 -0.04 0.01 -0.05 -0.04 2.39 2.27 1b8tA12 GLN 24 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.88 1b8tA12 GLN 24 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1b8tA12 CYS 25 H -0.22 0.54 0.27 -0.55 8.50 8.55 1b8tA12 CYS 25 HA 0.08 0.09 0.76 -0.75 4.58 4.75 1b8tA12 CYS 25 HB2 0.28 0.01 -0.27 -0.04 2.97 2.95 1b8tA12 CYS 25 HB3 -0.18 0.05 -0.04 -0.04 2.97 2.76 1b8tA12 GLU 26 H 0.04 0.13 0.05 -0.55 8.60 8.27 1b8tA12 GLU 26 HA -0.00 -0.02 0.33 -0.75 4.29 3.85 1b8tA12 GLU 26 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 1b8tA12 GLU 26 HB3 0.02 0.01 0.12 -0.04 1.99 2.09 1b8tA12 GLU 26 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1b8tA12 GLU 26 HG3 0.04 -0.03 0.08 -0.04 2.34 2.38 1b8tA12 GLY 27 H -0.02 0.07 0.16 -0.55 8.43 8.10 1b8tA12 GLY 27 HA2 0.01 -0.03 0.40 -0.51 4.01 3.89 1b8tA12 GLY 27 HA3 0.04 0.18 0.87 -0.51 4.01 4.60 1b8tA12 SER 28 H -0.10 0.52 0.01 -0.55 8.46 8.35 1b8tA12 SER 28 HA -0.12 0.09 0.59 -0.75 4.49 4.30 1b8tA12 SER 28 HB2 0.05 0.08 -0.29 -0.04 3.95 3.75 1b8tA12 SER 28 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.84 1b8tA12 SER 29 H -0.29 0.21 0.24 -0.55 8.46 8.08 1b8tA12 SER 29 HA -0.70 0.41 1.19 -0.75 4.49 4.64 1b8tA12 SER 29 HB2 -0.19 -0.09 -0.06 -0.04 3.95 3.56 1b8tA12 SER 29 HB3 -0.21 -0.00 -0.24 -0.04 3.93 3.43 1b8tA12 PHE 30 H -0.30 0.67 0.31 -0.55 8.34 8.46 1b8tA12 PHE 30 HA -0.07 0.00 0.92 -0.75 4.62 4.72 1b8tA12 PHE 30 HB2 0.06 0.15 -0.11 -0.04 3.15 3.20 1b8tA12 PHE 30 HB3 0.00 -0.09 0.04 -0.04 3.06 2.97 1b8tA12 PHE 30 HD2 -0.11 -0.04 -0.22 -0.04 7.28 6.87 1b8tA12 PHE 30 HE2 -0.15 0.02 -0.24 -0.04 7.38 6.97 1b8tA12 PHE 30 HZ -0.09 0.06 -0.23 -0.04 7.32 7.01 1b8tA12 HIS 31 H 0.23 0.06 0.13 -0.55 8.41 8.28 1b8tA12 HIS 31 HA 0.04 0.06 0.26 -0.75 4.63 4.23 1b8tA12 HIS 31 HB2 0.08 0.00 0.10 -0.04 3.26 3.41 1b8tA12 HIS 31 HB3 0.06 0.01 0.04 -0.04 3.20 3.26 1b8tA12 HIS 31 HD2 0.05 -0.02 -0.02 -0.04 6.97 6.95 1b8tA12 HIS 31 HE1 0.07 0.12 -0.19 -0.04 7.75 7.71 1b8tA12 LYS 32 H 0.08 0.09 0.13 -0.55 8.42 8.17 1b8tA12 LYS 32 HA 0.06 0.17 0.43 -0.75 4.32 4.23 1b8tA12 LYS 32 HB2 -0.03 0.14 0.27 -0.04 1.87 2.21 1b8tA12 LYS 32 HB3 0.02 -0.12 0.15 -0.04 1.79 1.80 1b8tA12 LYS 32 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1b8tA12 LYS 32 HG3 -0.05 0.05 0.11 -0.04 1.46 1.54 1b8tA12 LYS 32 HD2 -0.08 0.09 0.06 -0.04 1.69 1.71 1b8tA12 LYS 32 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 1b8tA12 LYS 32 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1b8tA12 LYS 32 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.89 1b8tA12 SER 33 H 0.10 -0.00 -0.12 -0.55 8.46 7.89 1b8tA12 SER 33 HA 0.06 0.15 0.31 -0.75 4.49 4.25 1b8tA12 SER 33 HB2 0.05 -0.08 0.06 -0.04 3.95 3.93 1b8tA12 SER 33 HB3 0.04 0.03 -0.14 -0.04 3.93 3.82 1b8tA12 CYS 34 H 0.17 -0.17 -0.64 -0.55 8.50 7.32 1b8tA12 CYS 34 HA 0.06 0.08 0.32 -0.75 4.58 4.28 1b8tA12 CYS 34 HB2 0.25 -0.06 0.15 -0.04 2.97 3.26 1b8tA12 CYS 34 HB3 0.10 0.00 -0.05 -0.04 2.97 2.98 1b8tA12 PHE 35 H 0.28 0.67 -0.18 -0.55 8.34 8.56 1b8tA12 PHE 35 HA 0.01 -0.06 0.35 -0.75 4.62 4.17 1b8tA12 PHE 35 HB2 0.14 -0.05 0.00 -0.04 3.15 3.20 1b8tA12 PHE 35 HB3 0.05 0.24 0.27 -0.04 3.06 3.57 1b8tA12 PHE 35 HD2 0.10 -0.02 -0.32 -0.04 7.28 7.00 1b8tA12 PHE 35 HE2 0.03 -0.03 -0.21 -0.04 7.38 7.13 1b8tA12 PHE 35 HZ 0.01 -0.04 -0.16 -0.04 7.32 7.09 1b8tA12 LEU 36 H 0.02 0.36 0.26 -0.55 8.37 8.46 1b8tA12 LEU 36 HA 0.17 -0.09 0.78 -0.75 4.35 4.45 1b8tA12 LEU 36 HB2 0.08 0.03 -0.18 -0.04 1.64 1.52 1b8tA12 LEU 36 HB3 0.05 0.14 -0.15 -0.04 1.64 1.64 1b8tA12 LEU 36 HG 0.06 0.03 -0.95 -0.04 1.64 0.74 1b8tA12 LEU 36 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.69 1b8tA12 LEU 36 HD23 0.03 -0.02 -0.44 -0.04 0.89 0.41 1b8tA12 CYS 37 H 0.11 0.54 -0.00 -0.55 8.50 8.60 1b8tA12 CYS 37 HA 0.10 0.07 0.32 -0.75 4.58 4.32 1b8tA12 CYS 37 HB2 0.10 0.11 0.16 -0.04 2.97 3.30 1b8tA12 CYS 37 HB3 0.08 -0.06 0.26 -0.04 2.97 3.20 1b8tA12 MET 38 H 0.12 0.67 0.47 -0.55 8.47 9.19 1b8tA12 MET 38 HA 0.06 0.15 0.48 -0.75 4.52 4.45 1b8tA12 MET 38 HB2 0.03 0.01 0.33 -0.04 2.15 2.49 1b8tA12 MET 38 HB3 0.23 -0.01 0.12 -0.04 2.03 2.32 1b8tA12 MET 38 HG2 0.01 0.00 0.14 -0.04 2.63 2.74 1b8tA12 MET 38 HG3 0.02 0.03 0.14 -0.04 2.56 2.71 1b8tA12 MET 38 HE3 -0.05 0.00 0.04 -0.04 2.10 2.05 1b8tA12 VAL 39 H 0.15 -0.17 -0.61 -0.55 8.24 7.06 1b8tA12 VAL 39 HA -0.01 0.29 0.81 -0.75 4.13 4.47 1b8tA12 VAL 39 HB 0.02 -0.25 0.20 -0.04 2.12 2.04 1b8tA12 VAL 39 HG13 -0.10 0.03 -0.06 -0.04 0.97 0.80 1b8tA12 VAL 39 HG23 -0.24 -0.00 -0.10 -0.04 0.95 0.57 1b8tA12 CYS 40 H 0.04 -0.02 0.12 -0.55 8.50 8.10 1b8tA12 CYS 40 HA 0.01 0.17 0.45 -0.75 4.58 4.46 1b8tA12 CYS 40 HB2 0.02 0.08 0.11 -0.04 2.97 3.14 1b8tA12 CYS 40 HB3 0.02 0.00 0.12 -0.04 2.97 3.07 1b8tA12 LYS 41 H 0.05 0.04 -0.49 -0.55 8.42 7.47 1b8tA12 LYS 41 HA 0.04 0.22 0.20 -0.75 4.32 4.01 1b8tA12 LYS 41 HB2 0.02 0.21 0.07 -0.04 1.87 2.13 1b8tA12 LYS 41 HB3 0.02 -0.07 0.12 -0.04 1.79 1.82 1b8tA12 LYS 41 HG2 0.02 -0.00 -0.13 -0.04 1.46 1.31 1b8tA12 LYS 41 HG3 0.02 0.19 -0.54 -0.04 1.46 1.09 1b8tA12 LYS 41 HD2 0.01 0.00 -0.10 -0.04 1.69 1.56 1b8tA12 LYS 41 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1b8tA12 LYS 41 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1b8tA12 LYS 41 HE3 0.01 0.08 -0.02 -0.04 2.99 3.01 1b8tA12 LYS 42 H 0.04 -0.12 -0.25 -0.55 8.42 7.54 1b8tA12 LYS 42 HA 0.03 0.18 0.82 -0.75 4.32 4.59 1b8tA12 LYS 42 HB2 0.03 -0.06 -0.04 -0.04 1.87 1.75 1b8tA12 LYS 42 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 1b8tA12 LYS 42 HG2 0.02 -0.01 0.08 -0.04 1.46 1.50 1b8tA12 LYS 42 HG3 0.02 0.06 -0.02 -0.04 1.46 1.48 1b8tA12 LYS 42 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1b8tA12 LYS 42 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1b8tA12 LYS 42 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1b8tA12 LYS 42 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1b8tA12 ASN 43 H 0.03 0.13 0.14 -0.55 8.53 8.28 1b8tA12 ASN 43 HA 0.07 0.08 0.36 -0.75 4.76 4.52 1b8tA12 ASN 43 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 1b8tA12 ASN 43 HB3 0.02 -0.04 -0.06 -0.04 2.79 2.67 1b8tA12 ASN 43 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.84 1b8tA12 ASN 43 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.57 1b8tA12 LEU 44 H 0.13 0.72 0.47 -0.55 8.37 9.14 1b8tA12 LEU 44 HA 0.03 0.14 0.98 -0.75 4.35 4.74 1b8tA12 LEU 44 HB2 0.40 -0.09 -0.24 -0.04 1.64 1.67 1b8tA12 LEU 44 HB3 0.32 0.04 -0.18 -0.04 1.64 1.79 1b8tA12 LEU 44 HG 0.13 0.03 -0.08 -0.04 1.64 1.67 1b8tA12 LEU 44 HD13 0.21 -0.05 -0.31 -0.04 0.93 0.74 1b8tA12 LEU 44 HD23 0.06 0.01 0.08 -0.04 0.89 1.00 1b8tA12 ASP 45 H -0.12 0.29 0.17 -0.55 8.40 8.20 1b8tA12 ASP 45 HA -0.44 0.11 0.65 -0.75 4.63 4.20 1b8tA12 ASP 45 HB2 -0.15 -0.04 0.08 -0.04 2.71 2.55 1b8tA12 ASP 45 HB3 -0.12 0.10 -0.23 -0.04 2.70 2.42 1b8tA12 SER 46 H -0.26 0.08 0.14 -0.55 8.46 7.87 1b8tA12 SER 46 HA -0.12 -0.01 0.38 -0.75 4.49 3.98 1b8tA12 SER 46 HB2 -0.09 -0.00 -0.41 -0.04 3.95 3.40 1b8tA12 SER 46 HB3 -0.07 0.12 0.19 -0.04 3.93 4.13 1b8tA12 THR 47 H -0.06 0.06 0.13 -0.55 8.28 7.86 1b8tA12 THR 47 HA -0.03 0.10 0.42 -0.75 4.39 4.12 1b8tA12 THR 47 HB -0.02 0.04 0.18 -0.04 4.32 4.47 1b8tA12 THR 47 HG23 -0.02 0.00 0.06 -0.04 1.22 1.22 1b8tA12 THR 48 H -0.00 0.14 0.18 -0.55 8.28 8.05 1b8tA12 THR 48 HA 0.01 0.03 0.38 -0.75 4.39 4.06 1b8tA12 THR 48 HB 0.01 -0.05 0.18 -0.04 4.32 4.43 1b8tA12 THR 48 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 1b8tA12 VAL 49 H 0.01 -0.01 -0.55 -0.55 8.24 7.14 1b8tA12 VAL 49 HA 0.02 -0.09 1.04 -0.75 4.13 4.35 1b8tA12 VAL 49 HB 0.05 0.30 -0.09 -0.04 2.12 2.33 1b8tA12 VAL 49 HG13 0.20 -0.02 -0.16 -0.04 0.97 0.95 1b8tA12 VAL 49 HG23 0.28 -0.00 -0.03 -0.04 0.95 1.16 1b8tA12 ALA 50 H -0.11 0.69 0.36 -0.55 8.40 8.80 1b8tA12 ALA 50 HA -0.21 0.10 0.74 -0.75 4.34 4.21 1b8tA12 ALA 50 HB3 -1.08 -0.01 -0.10 -0.04 1.41 0.18 1b8tA12 VAL 51 H -0.26 0.17 0.20 -0.55 8.24 7.80 1b8tA12 VAL 51 HA -0.28 0.13 1.07 -0.75 4.13 4.30 1b8tA12 VAL 51 HB -0.03 0.01 0.02 -0.04 2.12 2.08 1b8tA12 VAL 51 HG13 -0.12 0.07 0.02 -0.04 0.97 0.90 1b8tA12 VAL 51 HG23 -0.05 -0.02 -0.27 -0.04 0.95 0.57 1b8tA12 HIS 52 H -0.12 0.55 0.11 -0.55 8.41 8.41 1b8tA12 HIS 52 HA 0.11 0.02 0.50 -0.75 4.63 4.50 1b8tA12 HIS 52 HB2 0.12 -0.08 -0.47 -0.04 3.26 2.79 1b8tA12 HIS 52 HB3 0.23 -0.03 -0.07 -0.04 3.20 3.30 1b8tA12 HIS 52 HD2 0.21 -0.07 0.11 -0.04 6.97 7.18 1b8tA12 HIS 52 HE1 -0.50 0.03 -0.03 -0.04 7.75 7.21 1b8tA12 GLY 53 H 0.14 0.14 0.09 -0.55 8.43 8.26 1b8tA12 GLY 53 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 1b8tA12 GLY 53 HA3 0.01 0.02 0.40 -0.51 4.01 3.92 1b8tA12 ASP 54 H -0.03 0.13 0.19 -0.55 8.40 8.15 1b8tA12 ASP 54 HA -0.08 0.20 0.93 -0.75 4.63 4.92 1b8tA12 ASP 54 HB2 -0.06 0.03 0.24 -0.04 2.71 2.87 1b8tA12 ASP 54 HB3 -0.04 -0.00 0.07 -0.04 2.70 2.69 1b8tA12 GLU 55 H -0.17 0.42 -0.29 -0.55 8.60 8.01 1b8tA12 GLU 55 HA -0.25 0.11 0.60 -0.75 4.29 4.00 1b8tA12 GLU 55 HB2 -0.08 0.01 -0.14 -0.04 2.09 1.84 1b8tA12 GLU 55 HB3 -0.62 -0.05 -0.09 -0.04 1.99 1.19 1b8tA12 GLU 55 HG2 0.00 -0.05 0.14 -0.04 2.34 2.39 1b8tA12 GLU 55 HG3 -0.06 0.31 0.25 -0.04 2.34 2.79 1b8tA12 ILE 56 H -0.41 0.24 0.20 -0.55 8.25 7.72 1b8tA12 ILE 56 HA -0.50 0.16 1.07 -0.75 4.18 4.15 1b8tA12 ILE 56 HB -0.52 0.07 0.02 -0.04 1.89 1.42 1b8tA12 ILE 56 HG12 -0.22 0.13 -0.01 -0.04 1.49 1.35 1b8tA12 ILE 56 HG13 -0.15 -0.07 -0.55 -0.04 1.21 0.39 1b8tA12 ILE 56 HG23 -0.56 0.01 -0.28 -0.04 0.93 0.06 1b8tA12 ILE 56 HD13 -0.69 0.00 -0.21 -0.04 0.88 -0.06 1b8tA12 TYR 57 H -0.25 0.71 0.23 -0.55 8.29 8.43 1b8tA12 TYR 57 HA -0.01 -0.04 0.91 -0.75 4.56 4.67 1b8tA12 TYR 57 HB2 -0.03 0.06 -0.15 -0.04 3.06 2.90 1b8tA12 TYR 57 HB3 0.07 -0.04 -0.02 -0.04 2.98 2.96 1b8tA12 TYR 57 HD2 0.18 -0.00 -0.15 -0.04 7.15 7.13 1b8tA12 TYR 57 HE2 0.12 0.04 -0.18 -0.04 6.85 6.80 1b8tA12 CYS 58 H 0.14 0.03 0.20 -0.55 8.50 8.32 1b8tA12 CYS 58 HA 0.07 0.16 0.67 -0.75 4.58 4.73 1b8tA12 CYS 58 HB2 0.06 0.12 0.16 -0.04 2.97 3.26 1b8tA12 CYS 58 HB3 0.08 0.08 0.16 -0.04 2.97 3.25 1b8tA12 LYS 59 H 0.03 0.62 0.42 -0.55 8.42 8.94 1b8tA12 LYS 59 HA 0.08 0.04 0.23 -0.75 4.32 3.92 1b8tA12 LYS 59 HB2 0.04 -0.02 -0.06 -0.04 1.87 1.79 1b8tA12 LYS 59 HB3 0.04 0.04 0.31 -0.04 1.79 2.14 1b8tA12 LYS 59 HG2 0.05 0.00 0.01 -0.04 1.46 1.49 1b8tA12 LYS 59 HG3 0.08 0.00 -0.26 -0.04 1.46 1.24 1b8tA12 LYS 59 HD2 0.10 0.01 -0.07 -0.04 1.69 1.70 1b8tA12 LYS 59 HD3 0.09 0.03 -0.06 -0.04 1.68 1.70 1b8tA12 LYS 59 HE2 0.17 -0.06 -0.34 -0.04 2.99 2.72 1b8tA12 LYS 59 HE3 0.31 -0.03 -0.02 -0.04 2.99 3.21 1b8tA12 SER 60 H 0.06 0.16 -0.02 -0.55 8.46 8.11 1b8tA12 SER 60 HA 0.07 0.08 0.30 -0.75 4.49 4.18 1b8tA12 SER 60 HB2 0.04 -0.00 0.11 -0.04 3.95 4.06 1b8tA12 SER 60 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 1b8tA12 CYS 61 H 0.07 0.01 -0.21 -0.55 8.50 7.81 1b8tA12 CYS 61 HA 0.02 0.05 0.34 -0.75 4.58 4.23 1b8tA12 CYS 61 HB2 0.09 0.03 0.17 -0.04 2.97 3.23 1b8tA12 CYS 61 HB3 -0.01 0.04 0.01 -0.04 2.97 2.97 1b8tA12 TYR 62 H 0.23 0.68 -0.12 -0.55 8.29 8.52 1b8tA12 TYR 62 HA -0.12 -0.05 0.33 -0.75 4.56 3.96 1b8tA12 TYR 62 HB2 0.08 0.09 0.04 -0.04 3.06 3.23 1b8tA12 TYR 62 HB3 0.13 -0.02 0.05 -0.04 2.98 3.10 1b8tA12 TYR 62 HD2 0.10 -0.04 -0.08 -0.04 7.15 7.08 1b8tA12 TYR 62 HE2 -0.35 -0.01 -0.05 -0.04 6.85 6.40 1b8tA12 GLY 63 H 0.21 0.55 -0.07 -0.55 8.43 8.57 1b8tA12 GLY 63 HA2 0.20 -0.01 0.39 -0.51 4.01 4.07 1b8tA12 GLY 63 HA3 0.12 -0.02 0.28 -0.51 4.01 3.87 1b8tA12 LYS 64 H 0.05 0.51 -0.36 -0.55 8.42 8.06 1b8tA12 LYS 64 HA 0.02 0.02 0.54 -0.75 4.32 4.14 1b8tA12 LYS 64 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 1b8tA12 LYS 64 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1b8tA12 LYS 64 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1b8tA12 LYS 64 HG3 0.01 -0.10 -0.06 -0.04 1.46 1.27 1b8tA12 LYS 64 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1b8tA12 LYS 64 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 1b8tA12 LYS 64 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1b8tA12 LYS 64 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1b8tA12 LYS 65 H -0.10 0.57 0.10 -0.55 8.42 8.44 1b8tA12 LYS 65 HA -0.11 0.02 0.42 -0.75 4.32 3.90 1b8tA12 LYS 65 HB2 -0.34 0.04 0.14 -0.04 1.87 1.68 1b8tA12 LYS 65 HB3 -0.30 -0.02 -0.02 -0.04 1.79 1.41 1b8tA12 LYS 65 HG2 -0.16 0.01 -0.00 -0.04 1.46 1.27 1b8tA12 LYS 65 HG3 -0.17 -0.04 -0.03 -0.04 1.46 1.17 1b8tA12 LYS 65 HD2 -0.39 -0.06 -0.07 -0.04 1.69 1.13 1b8tA12 LYS 65 HD3 -0.35 -0.03 -0.08 -0.04 1.68 1.18 1b8tA12 LYS 65 HE2 -0.19 0.05 -0.04 -0.04 2.99 2.77 1b8tA12 LYS 65 HE3 -0.19 -0.00 -0.04 -0.04 2.99 2.72 1b8tA12 TYR 66 H -0.17 0.55 0.01 -0.55 8.29 8.12 1b8tA12 TYR 66 HA -0.05 -0.02 0.45 -0.75 4.56 4.18 1b8tA12 TYR 66 HB2 -0.08 -0.04 0.14 -0.04 3.06 3.04 1b8tA12 TYR 66 HB3 -0.06 0.03 -0.02 -0.04 2.98 2.89 1b8tA12 TYR 66 HD2 -0.18 -0.00 -0.13 -0.04 7.15 6.80 1b8tA12 TYR 66 HE2 -1.05 -0.05 -0.03 -0.04 6.85 5.67 1b8tA12 GLY 67 H 0.10 0.34 -0.22 -0.55 8.43 8.10 1b8tA12 GLY 67 HA2 0.04 0.02 0.42 -0.51 4.01 3.99 1b8tA12 GLY 67 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 1b8tA12 PRO 68 HA 0.01 0.08 0.50 -0.51 4.44 4.52 1b8tA12 PRO 68 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 1b8tA12 PRO 68 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1b8tA12 PRO 68 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 1b8tA12 PRO 68 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 1b8tA12 PRO 68 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 1b8tA12 PRO 68 HD3 0.02 0.11 0.21 -0.04 3.65 3.95 1b8tA12 LYS 69 H 0.00 0.16 0.23 -0.55 8.42 8.25 1b8tA12 LYS 69 HA 0.01 0.20 0.86 -0.75 4.32 4.63 1b8tA12 LYS 69 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.77 1b8tA12 LYS 69 HB3 -0.00 0.01 0.01 -0.04 1.79 1.78 1b8tA12 LYS 69 HG2 0.01 0.13 0.13 -0.04 1.46 1.69 1b8tA12 LYS 69 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1b8tA12 LYS 69 HD2 0.00 -0.04 0.05 -0.04 1.69 1.67 1b8tA12 LYS 69 HD3 0.00 0.09 0.15 -0.04 1.68 1.88 1b8tA12 LYS 69 HE2 0.00 0.03 0.04 -0.04 2.99 3.03 1b8tA12 LYS 69 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1b8tA12 GLY 70 H 0.00 0.17 0.14 -0.55 8.43 8.20 1b8tA12 GLY 70 HA2 0.00 0.18 0.82 -0.51 4.01 4.50 1b8tA12 GLY 70 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 1b8tA12 LYS 71 H 0.00 0.33 0.25 -0.55 8.42 8.45 1b8tA12 LYS 71 HA 0.00 0.10 0.47 -0.75 4.32 4.13 1b8tA12 LYS 71 HB2 -0.00 -0.05 -0.25 -0.04 1.87 1.53 1b8tA12 LYS 71 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 1b8tA12 LYS 71 HG2 -0.00 -0.01 0.29 -0.04 1.46 1.71 1b8tA12 LYS 71 HG3 -0.00 0.13 0.05 -0.04 1.46 1.59 1b8tA12 LYS 71 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 1b8tA12 LYS 71 HD3 -0.00 -0.00 0.06 -0.04 1.68 1.69 1b8tA12 LYS 71 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1b8tA12 LYS 71 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1b8tA12 GLY 72 H -0.00 0.33 0.24 -0.55 8.43 8.46 1b8tA12 GLY 72 HA2 0.00 0.08 0.50 -0.51 4.01 4.08 1b8tA12 GLY 72 HA3 0.00 0.06 0.36 -0.51 4.01 3.93 1b8tA12 LYS 73 H 0.00 0.35 0.26 -0.55 8.42 8.48 1b8tA12 LYS 73 HA -0.00 0.09 0.42 -0.75 4.32 4.07 1b8tA12 LYS 73 HB2 -0.00 -0.03 -0.44 -0.04 1.87 1.36 1b8tA12 LYS 73 HB3 -0.00 -0.00 0.00 -0.04 1.79 1.75 1b8tA12 LYS 73 HG2 -0.00 -0.03 0.16 -0.04 1.46 1.55 1b8tA12 LYS 73 HG3 -0.00 0.05 0.29 -0.04 1.46 1.76 1b8tA12 LYS 73 HD2 -0.00 -0.01 0.09 -0.04 1.69 1.72 1b8tA12 LYS 73 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 1b8tA12 LYS 73 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1b8tA12 LYS 73 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1b8tA12 GLY 74 H -0.00 0.31 0.23 -0.55 8.43 8.43 1b8tA12 GLY 74 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 1b8tA12 GLY 74 HA3 -0.00 0.09 0.45 -0.51 4.01 4.03 1b8tA12 MET 75 H -0.00 0.29 0.20 -0.55 8.47 8.41 1b8tA12 MET 75 HA -0.00 0.04 0.44 -0.75 4.52 4.25 1b8tA12 MET 75 HB2 -0.00 0.20 -0.03 -0.04 2.15 2.28 1b8tA12 MET 75 HB3 -0.00 -0.04 -0.09 -0.04 2.03 1.86 1b8tA12 MET 75 HG2 -0.00 0.19 0.01 -0.04 2.63 2.79 1b8tA12 MET 75 HG3 -0.00 -0.06 0.19 -0.04 2.56 2.64 1b8tA12 MET 75 HE3 -0.00 -0.01 0.05 -0.04 2.10 2.11 1b8tA12 GLY 76 H -0.00 0.16 0.16 -0.55 8.43 8.20 1b8tA12 GLY 76 HA2 -0.00 0.21 0.86 -0.51 4.01 4.56 1b8tA12 GLY 76 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 1b8tA12 ALA 77 H -0.00 0.34 0.26 -0.55 8.40 8.46 1b8tA12 ALA 77 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1b8tA12 ALA 77 HB3 -0.00 0.06 0.03 -0.04 1.41 1.46 1b8tA12 GLY 78 H -0.00 0.33 0.25 -0.55 8.43 8.46 1b8tA12 GLY 78 HA2 -0.00 0.10 0.51 -0.51 4.01 4.11 1b8tA12 GLY 78 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1b8tA12 THR 79 H -0.00 0.31 0.24 -0.55 8.28 8.28 1b8tA12 THR 79 HA -0.00 0.11 0.65 -0.75 4.39 4.39 1b8tA12 THR 79 HB -0.00 0.06 -0.22 -0.04 4.32 4.12 1b8tA12 THR 79 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 1b8tA12 LEU 80 H -0.00 0.27 0.24 -0.55 8.37 8.33 1b8tA12 LEU 80 HA -0.00 0.17 0.72 -0.75 4.35 4.49 1b8tA12 LEU 80 HB2 -0.00 0.02 0.16 -0.04 1.64 1.77 1b8tA12 LEU 80 HB3 -0.00 0.02 -0.23 -0.04 1.64 1.39 1b8tA12 LEU 80 HG -0.00 0.03 -0.29 -0.04 1.64 1.33 1b8tA12 LEU 80 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1b8tA12 LEU 80 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1b8tA12 SER 81 H -0.00 0.32 0.22 -0.55 8.46 8.45 1b8tA12 SER 81 HA 0.00 0.09 0.49 -0.75 4.49 4.32 1b8tA12 SER 81 HB2 0.00 0.17 -0.02 -0.04 3.95 4.06 1b8tA12 SER 81 HB3 0.00 -0.03 -0.12 -0.04 3.93 3.74 1b8tA12 THR 82 H 0.00 0.29 0.17 -0.55 8.28 8.19 1b8tA12 THR 82 HA 0.00 0.08 0.58 -0.75 4.39 4.29 1b8tA12 THR 82 HB -0.00 0.10 -0.21 -0.04 4.32 4.17 1b8tA12 THR 82 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1b8tA12 ASP 83 H 0.00 0.29 0.23 -0.55 8.40 8.38 1b8tA12 ASP 83 HA 0.00 0.18 0.83 -0.75 4.63 4.89 1b8tA12 ASP 83 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1b8tA12 ASP 83 HB3 0.00 -0.01 -0.15 -0.04 2.70 2.49 1b8tA12 LYS 84 H 0.00 0.28 0.24 -0.55 8.42 8.39 1b8tA12 LYS 84 HA 0.00 0.16 0.68 -0.75 4.32 4.41 1b8tA12 LYS 84 HB2 0.00 -0.03 -0.27 -0.04 1.87 1.53 1b8tA12 LYS 84 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 1b8tA12 LYS 84 HG2 -0.00 0.02 0.23 -0.04 1.46 1.67 1b8tA12 LYS 84 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1b8tA12 LYS 84 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1b8tA12 LYS 84 HD3 -0.00 0.06 0.05 -0.04 1.68 1.75 1b8tA12 LYS 84 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1b8tA12 LYS 84 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.92 1b8tA12 GLY 85 H 0.00 0.30 0.22 -0.55 8.43 8.40 1b8tA12 GLY 85 HA2 0.00 0.06 0.46 -0.51 4.01 4.03 1b8tA12 GLY 85 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 1b8tA12 GLU 86 H 0.00 0.31 0.22 -0.55 8.60 8.59 1b8tA12 GLU 86 HA 0.00 0.07 0.42 -0.75 4.29 4.03 1b8tA12 GLU 86 HB2 0.00 -0.07 -0.39 -0.04 2.09 1.59 1b8tA12 GLU 86 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 1b8tA12 GLU 86 HG2 0.00 0.23 0.35 -0.04 2.34 2.88 1b8tA12 GLU 86 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1b8tA12 SER 87 H 0.00 0.35 0.25 -0.55 8.46 8.51 1b8tA12 SER 87 HA 0.00 0.08 0.42 -0.75 4.49 4.24 1b8tA12 SER 87 HB2 0.00 0.20 -0.07 -0.04 3.95 4.04 1b8tA12 SER 87 HB3 0.00 -0.03 -0.11 -0.04 3.93 3.75 1b8tA12 LEU 88 H 0.00 0.35 0.25 -0.55 8.37 8.43 1b8tA12 LEU 88 HA 0.00 0.07 0.43 -0.75 4.35 4.10 1b8tA12 LEU 88 HB2 0.00 0.11 -0.34 -0.04 1.64 1.37 1b8tA12 LEU 88 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.52 1b8tA12 LEU 88 HG 0.00 -0.08 0.24 -0.04 1.64 1.76 1b8tA12 LEU 88 HD13 0.00 -0.00 0.13 -0.04 0.93 1.02 1b8tA12 LEU 88 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1b8tA12 GLY 89 H 0.00 0.32 0.25 -0.55 8.43 8.46 1b8tA12 GLY 89 HA2 0.01 0.13 0.56 -0.51 4.01 4.19 1b8tA12 GLY 89 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 1b8tA12 ILE 90 H 0.01 0.32 0.22 -0.55 8.25 8.25 1b8tA12 ILE 90 HA 0.02 0.05 0.48 -0.75 4.18 3.97 1b8tA12 ILE 90 HB 0.00 0.19 -0.12 -0.04 1.89 1.92 1b8tA12 ILE 90 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 1b8tA12 ILE 90 HG13 0.02 -0.10 0.24 -0.04 1.21 1.33 1b8tA12 ILE 90 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1b8tA12 ILE 90 HD13 -0.00 0.01 0.09 -0.04 0.88 0.94 1b8tA12 LYS 91 H 0.05 0.27 0.24 -0.55 8.42 8.42 1b8tA12 LYS 91 HA 0.06 0.18 0.72 -0.75 4.32 4.53 1b8tA12 LYS 91 HB2 0.03 -0.06 -0.09 -0.04 1.87 1.71 1b8tA12 LYS 91 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 1b8tA12 LYS 91 HG2 0.03 0.01 0.14 -0.04 1.46 1.60 1b8tA12 LYS 91 HG3 0.03 0.23 0.15 -0.04 1.46 1.83 1b8tA12 LYS 91 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1b8tA12 LYS 91 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1b8tA12 LYS 91 HE2 0.02 0.03 -0.14 -0.04 2.99 2.85 1b8tA12 LYS 91 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.84 1b8tA12 TYR 92 H 0.10 0.32 0.24 -0.55 8.29 8.40 1b8tA12 TYR 92 HA 0.00 0.07 0.52 -0.75 4.56 4.40 1b8tA12 TYR 92 HB2 0.00 0.12 -0.28 -0.04 3.06 2.86 1b8tA12 TYR 92 HB3 0.00 -0.02 -0.10 -0.04 2.98 2.82 1b8tA12 TYR 92 HD2 0.00 -0.02 0.03 -0.04 7.15 7.12 1b8tA12 TYR 92 HE2 0.00 -0.05 0.03 -0.04 6.85 6.79 1b8tA12 GLU 93 H -0.90 0.24 0.23 -0.55 8.60 7.62 1b8tA12 GLU 93 HA -0.22 0.20 0.86 -0.75 4.29 4.37 1b8tA12 GLU 93 HB2 -0.18 -0.04 -0.01 -0.04 2.09 1.82 1b8tA12 GLU 93 HB3 -0.16 0.06 0.09 -0.04 1.99 1.94 1b8tA12 GLU 93 HG2 -0.08 0.02 0.10 -0.04 2.34 2.34 1b8tA12 GLU 93 HG3 -0.08 0.21 -0.02 -0.04 2.34 2.40 1b8tA12 GLU 94 H -0.16 0.30 0.25 -0.55 8.60 8.43 1b8tA12 GLU 94 HA -0.19 0.13 0.66 -0.75 4.29 4.13 1b8tA12 GLU 94 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 1b8tA12 GLU 94 HB3 -0.12 0.07 -0.15 -0.04 1.99 1.74 1b8tA12 GLU 94 HG2 -0.07 -0.07 -0.02 -0.04 2.34 2.14 1b8tA12 GLU 94 HG3 -0.03 0.07 -0.12 -0.04 2.34 2.21 1b8tA12 GLY 95 H -0.04 0.21 0.19 -0.55 8.43 8.24 1b8tA12 GLY 95 HA2 -0.03 0.17 0.71 -0.51 4.01 4.35 1b8tA12 GLY 95 HA3 -0.03 0.03 0.36 -0.51 4.01 3.85 1b8tA12 GLN 96 H -0.01 0.34 0.25 -0.55 8.47 8.51 1b8tA12 GLN 96 HA 0.02 0.09 0.44 -0.75 4.36 4.15 1b8tA12 GLN 96 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 1b8tA12 GLN 96 HB3 -0.01 0.21 -0.02 -0.04 2.02 2.17 1b8tA12 GLN 96 HG2 -0.02 -0.01 -0.22 -0.04 2.40 2.11 1b8tA12 GLN 96 HG3 -0.01 -0.01 -0.20 -0.04 2.39 2.13 1b8tA12 GLN 96 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1b8tA12 GLN 96 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.54 1b8tA12 SER 97 H 0.07 0.32 0.22 -0.55 8.46 8.51 1b8tA12 SER 97 HA 0.05 0.06 0.47 -0.75 4.49 4.31 1b8tA12 SER 97 HB2 0.03 0.01 -0.38 -0.04 3.95 3.57 1b8tA12 SER 97 HB3 0.04 0.01 -0.09 -0.04 3.93 3.85 1b8tA12 HIS 98 H 0.11 0.25 0.22 -0.55 8.41 8.45 1b8tA12 HIS 98 HA -0.00 0.18 0.78 -0.75 4.63 4.84 1b8tA12 HIS 98 HB2 -0.00 -0.07 -0.12 -0.04 3.26 3.02 1b8tA12 HIS 98 HB3 -0.00 0.06 -0.01 -0.04 3.20 3.20 1b8tA12 HIS 98 HD2 -0.00 0.02 0.03 -0.04 6.97 6.98 1b8tA12 HIS 98 HE1 0.00 -0.02 0.05 -0.04 7.75 7.75 1b8tA12 ARG 99 H -0.16 0.26 0.21 -0.55 8.46 8.21 1b8tA12 ARG 99 HA 0.00 0.19 0.92 -0.75 4.34 4.70 1b8tA12 ARG 99 HB2 -0.09 -0.07 0.03 -0.04 1.90 1.73 1b8tA12 ARG 99 HB3 -0.04 0.17 0.03 -0.04 1.80 1.91 1b8tA12 ARG 99 HG2 -0.01 0.11 0.11 -0.04 1.67 1.84 1b8tA12 ARG 99 HG3 -0.03 -0.06 -0.16 -0.04 1.67 1.39 1b8tA12 ARG 99 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1b8tA12 ARG 99 HD3 -0.02 0.05 0.01 -0.04 3.22 3.22 1b8tA12 PRO 100 HA 0.01 0.08 0.53 -0.51 4.44 4.55 1b8tA12 PRO 100 HB2 0.00 0.14 0.13 -0.04 2.28 2.51 1b8tA12 PRO 100 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1b8tA12 PRO 100 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 1b8tA12 PRO 100 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1b8tA12 PRO 100 HD2 -0.01 0.10 0.20 -0.04 3.68 3.94 1b8tA12 PRO 100 HD3 0.01 0.14 0.22 -0.04 3.65 3.97 1b8tA12 THR 101 H 0.00 0.12 0.19 -0.55 8.28 8.05 1b8tA12 THR 101 HA -0.01 0.22 0.86 -0.75 4.39 4.71 1b8tA12 THR 101 HB -0.00 0.00 0.11 -0.04 4.32 4.39 1b8tA12 THR 101 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 1b8tA12 ASN 102 H -0.00 0.23 0.17 -0.55 8.53 8.38 1b8tA12 ASN 102 HA -0.00 0.21 1.01 -0.75 4.76 5.23 1b8tA12 ASN 102 HB2 -0.00 0.06 0.07 -0.04 2.88 2.97 1b8tA12 ASN 102 HB3 -0.00 -0.03 -0.08 -0.04 2.79 2.64 1b8tA12 ASN 102 HD21 -0.01 -0.06 0.06 -0.04 7.03 6.98 1b8tA12 ASN 102 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 1b8tA12 PRO 103 HA -0.00 0.09 0.53 -0.51 4.44 4.55 1b8tA12 PRO 103 HB2 -0.00 0.09 0.10 -0.04 2.28 2.43 1b8tA12 PRO 103 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1b8tA12 PRO 103 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1b8tA12 PRO 103 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1b8tA12 PRO 103 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 1b8tA12 PRO 103 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 1b8tA12 ASN 104 H -0.00 0.20 0.23 -0.55 8.53 8.42 1b8tA12 ASN 104 HA -0.00 0.21 0.87 -0.75 4.76 5.08 1b8tA12 ASN 104 HB2 -0.00 0.03 -0.11 -0.04 2.88 2.77 1b8tA12 ASN 104 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.71 1b8tA12 ASN 104 HD21 -0.00 0.09 0.08 -0.04 7.03 7.16 1b8tA12 ASN 104 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.77 1b8tA12 ALA 105 H -0.00 0.25 0.22 -0.55 8.40 8.32 1b8tA12 ALA 105 HA -0.00 0.16 0.77 -0.75 4.34 4.52 1b8tA12 ALA 105 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1b8tA12 SER 106 H -0.00 0.29 0.24 -0.55 8.46 8.44 1b8tA12 SER 106 HA -0.00 0.15 0.68 -0.75 4.49 4.56 1b8tA12 SER 106 HB2 -0.00 -0.05 -0.13 -0.04 3.95 3.73 1b8tA12 SER 106 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 1b8tA12 ARG 107 H -0.00 0.29 0.23 -0.55 8.46 8.42 1b8tA12 ARG 107 HA -0.00 0.16 0.80 -0.75 4.34 4.54 1b8tA12 ARG 107 HB2 -0.00 -0.05 -0.16 -0.04 1.90 1.65 1b8tA12 ARG 107 HB3 -0.00 0.05 -0.07 -0.04 1.80 1.74 1b8tA12 ARG 107 HG2 -0.00 0.04 0.21 -0.04 1.67 1.88 1b8tA12 ARG 107 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 1b8tA12 ARG 107 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 1b8tA12 ARG 107 HD3 -0.00 -0.00 0.19 -0.04 3.22 3.37 1b8tA12 MET 108 H -0.00 0.19 0.21 -0.55 8.47 8.32 1b8tA12 MET 108 HA -0.00 0.22 0.99 -0.75 4.52 4.97 1b8tA12 MET 108 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 1b8tA12 MET 108 HB3 -0.00 0.08 0.02 -0.04 2.03 2.09 1b8tA12 MET 108 HG2 -0.00 0.00 0.14 -0.04 2.63 2.72 1b8tA12 MET 108 HG3 -0.00 0.04 -0.06 -0.04 2.56 2.49 1b8tA12 MET 108 HE3 -0.00 0.01 0.03 -0.04 2.10 2.10 1b8tA12 ALA 109 H -0.00 0.25 0.23 -0.55 8.40 8.32 1b8tA12 ALA 109 HA -0.00 0.16 0.76 -0.75 4.34 4.50 1b8tA12 ALA 109 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.39 1b8tA12 GLN 110 H -0.00 0.24 0.22 -0.55 8.47 8.38 1b8tA12 GLN 110 HA -0.00 0.19 0.88 -0.75 4.36 4.67 1b8tA12 GLN 110 HB2 -0.00 0.03 0.17 -0.04 2.15 2.30 1b8tA12 GLN 110 HB3 -0.00 0.02 -0.11 -0.04 2.02 1.88 1b8tA12 GLN 110 HG2 -0.00 -0.06 0.00 -0.04 2.40 2.30 1b8tA12 GLN 110 HG3 -0.00 0.03 -0.25 -0.04 2.39 2.12 1b8tA12 GLN 110 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.81 1b8tA12 GLN 110 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1b8tA12 LYS 111 H -0.00 0.24 0.22 -0.55 8.42 8.32 1b8tA12 LYS 111 HA -0.00 0.18 0.79 -0.75 4.32 4.54 1b8tA12 LYS 111 HB2 -0.00 -0.04 -0.05 -0.04 1.87 1.74 1b8tA12 LYS 111 HB3 -0.00 0.04 0.09 -0.04 1.79 1.87 1b8tA12 LYS 111 HG2 -0.00 0.02 0.16 -0.04 1.46 1.60 1b8tA12 LYS 111 HG3 -0.00 0.05 -0.18 -0.04 1.46 1.29 1b8tA12 LYS 111 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1b8tA12 LYS 111 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1b8tA12 LYS 111 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1b8tA12 LYS 111 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1b8tA12 VAL 112 H -0.00 0.32 0.25 -0.55 8.24 8.26 1b8tA12 VAL 112 HA -0.00 0.10 0.58 -0.75 4.13 4.06 1b8tA12 VAL 112 HB -0.01 0.08 -0.24 -0.04 2.12 1.91 1b8tA12 VAL 112 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.78 1b8tA12 VAL 112 HG23 -0.01 0.03 0.13 -0.04 0.95 1.06 1b8tA12 GLY 113 H -0.00 0.23 0.18 -0.55 8.43 8.29 1b8tA12 GLY 113 HA2 0.00 0.17 0.74 -0.51 4.01 4.41 1b8tA12 GLY 113 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1b8tA12 GLY 114 H 0.01 0.17 0.20 -0.55 8.43 8.26 1b8tA12 GLY 114 HA2 -0.01 0.22 0.96 -0.51 4.01 4.67 1b8tA12 GLY 114 HA3 -0.00 0.03 0.31 -0.51 4.01 3.83 1b8tA12 SER 115 H -0.01 0.35 0.25 -0.55 8.46 8.50 1b8tA12 SER 115 HA 0.01 0.03 0.42 -0.75 4.49 4.20 1b8tA12 SER 115 HB2 0.06 0.10 0.24 -0.04 3.95 4.31 1b8tA12 SER 115 HB3 0.04 0.15 0.04 -0.04 3.93 4.12 1b8tA12 ASP 116 H -0.01 0.63 0.29 -0.55 8.40 8.77 1b8tA12 ASP 116 HA -0.06 0.17 0.69 -0.75 4.63 4.68 1b8tA12 ASP 116 HB2 -0.09 -0.03 -0.21 -0.04 2.71 2.35 1b8tA12 ASP 116 HB3 -0.14 0.06 0.13 -0.04 2.70 2.71 1b8tA12 GLY 117 H -0.15 0.28 0.19 -0.55 8.43 8.20 1b8tA12 GLY 117 HA2 -0.07 -0.08 0.83 -0.51 4.01 4.19 1b8tA12 GLY 117 HA3 -0.08 0.09 0.16 -0.51 4.01 3.67 1b8tA12 CYS 118 H -0.11 0.41 -0.19 -0.55 8.50 8.06 1b8tA12 CYS 118 HA -0.21 0.28 0.97 -0.75 4.58 4.86 1b8tA12 CYS 118 HB2 -1.16 0.16 0.11 -0.04 2.97 2.03 1b8tA12 CYS 118 HB3 -0.03 -0.23 0.37 -0.04 2.97 3.03 1b8tA12 PRO 119 HA -0.06 0.13 0.43 -0.51 4.44 4.43 1b8tA12 PRO 119 HB2 -0.15 0.06 0.07 -0.04 2.28 2.21 1b8tA12 PRO 119 HB3 -0.24 0.02 0.09 -0.04 2.02 1.85 1b8tA12 PRO 119 HG2 -1.22 0.00 0.06 -0.04 2.03 0.83 1b8tA12 PRO 119 HG3 -0.84 0.03 0.16 -0.04 2.03 1.34 1b8tA12 PRO 119 HD2 -0.08 -0.11 0.47 -0.04 3.68 3.92 1b8tA12 PRO 119 HD3 -0.39 0.54 0.44 -0.04 3.65 4.20 1b8tA12 ARG 120 H 0.17 -0.16 -0.49 -0.55 8.46 7.44 1b8tA12 ARG 120 HA 0.20 0.27 0.70 -0.75 4.34 4.75 1b8tA12 ARG 120 HB2 0.36 -0.09 0.10 -0.04 1.90 2.23 1b8tA12 ARG 120 HB3 0.19 -0.06 0.08 -0.04 1.80 1.97 1b8tA12 ARG 120 HG2 0.16 0.10 0.01 -0.04 1.67 1.89 1b8tA12 ARG 120 HG3 0.20 -0.00 -0.06 -0.04 1.67 1.77 1b8tA12 ARG 120 HD2 0.03 0.08 -0.10 -0.04 3.22 3.19 1b8tA12 ARG 120 HD3 0.10 -0.12 -0.16 -0.04 3.22 3.00 1b8tA12 CYS 121 H 0.17 -0.08 0.11 -0.55 8.50 8.15 1b8tA12 CYS 121 HA 0.09 0.20 0.55 -0.75 4.58 4.66 1b8tA12 CYS 121 HB2 0.10 0.08 0.05 -0.04 2.97 3.16 1b8tA12 CYS 121 HB3 0.13 0.02 0.11 -0.04 2.97 3.18 1b8tA12 GLY 122 H 0.08 0.02 0.01 -0.55 8.43 8.00 1b8tA12 GLY 122 HA2 0.02 0.14 0.27 -0.51 4.01 3.94 1b8tA12 GLY 122 HA3 0.04 0.18 0.69 -0.51 4.01 4.41 1b8tA12 GLN 123 H 0.15 -0.07 0.15 -0.55 8.47 8.15 1b8tA12 GLN 123 HA 0.09 0.24 1.02 -0.75 4.36 4.96 1b8tA12 GLN 123 HB2 0.25 -0.11 0.08 -0.04 2.15 2.33 1b8tA12 GLN 123 HB3 0.25 0.11 0.01 -0.04 2.02 2.35 1b8tA12 GLN 123 HG2 0.08 0.09 -0.18 -0.04 2.40 2.34 1b8tA12 GLN 123 HG3 0.07 -0.00 -0.03 -0.04 2.39 2.38 1b8tA12 GLN 123 HE21 0.04 0.04 -0.01 -0.04 6.97 7.01 1b8tA12 GLN 123 HE22 0.04 -0.01 0.03 -0.04 7.69 7.70 1b8tA12 ALA 124 H 0.09 0.17 0.15 -0.55 8.40 8.26 1b8tA12 ALA 124 HA 0.03 -0.01 0.46 -0.75 4.34 4.07 1b8tA12 ALA 124 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 1b8tA12 VAL 125 H 0.04 0.84 0.30 -0.55 8.24 8.87 1b8tA12 VAL 125 HA 0.17 0.13 0.83 -0.75 4.13 4.51 1b8tA12 VAL 125 HB -0.13 -0.05 -0.40 -0.04 2.12 1.50 1b8tA12 VAL 125 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.64 1b8tA12 VAL 125 HG23 -0.67 0.11 -0.59 -0.04 0.95 -0.24 1b8tA12 TYR 126 H -0.14 0.17 -0.00 -0.55 8.29 7.77 1b8tA12 TYR 126 HA 0.00 0.20 0.84 -0.75 4.56 4.84 1b8tA12 TYR 126 HB2 0.01 -0.05 0.17 -0.04 3.06 3.14 1b8tA12 TYR 126 HB3 0.01 0.05 -0.16 -0.04 2.98 2.84 1b8tA12 TYR 126 HD2 0.04 -0.05 -0.14 -0.04 7.15 6.96 1b8tA12 TYR 126 HE2 0.02 0.04 -0.04 -0.04 6.85 6.82 1b8tA12 ALA 127 H 0.26 0.19 0.14 -0.55 8.40 8.44 1b8tA12 ALA 127 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1b8tA12 ALA 127 HB3 0.10 0.03 0.15 -0.04 1.41 1.65 1b8tA12 ALA 128 H -0.10 0.06 0.18 -0.55 8.40 8.00 1b8tA12 ALA 128 HA -0.08 0.06 0.40 -0.75 4.34 3.96 1b8tA12 ALA 128 HB3 -0.41 0.01 -0.08 -0.04 1.41 0.89 1b8tA12 GLU 129 H -0.19 0.24 0.07 -0.55 8.60 8.18 1b8tA12 GLU 129 HA -0.03 0.30 0.86 -0.75 4.29 4.67 1b8tA12 GLU 129 HB2 0.04 -0.20 0.30 -0.04 2.09 2.18 1b8tA12 GLU 129 HB3 -0.01 0.10 0.13 -0.04 1.99 2.18 1b8tA12 GLU 129 HG2 -0.15 -0.02 -0.08 -0.04 2.34 2.05 1b8tA12 GLU 129 HG3 -0.09 0.02 -0.03 -0.04 2.34 2.19 1b8tA12 LYS 130 H -0.05 0.09 0.04 -0.55 8.42 7.94 1b8tA12 LYS 130 HA -0.02 0.12 0.70 -0.75 4.32 4.36 1b8tA12 LYS 130 HB2 -0.04 0.04 -0.14 -0.04 1.87 1.69 1b8tA12 LYS 130 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.68 1b8tA12 LYS 130 HG2 -0.05 0.12 -0.17 -0.04 1.46 1.32 1b8tA12 LYS 130 HG3 -0.04 -0.02 -0.18 -0.04 1.46 1.17 1b8tA12 LYS 130 HD2 -0.02 -0.03 -0.16 -0.04 1.69 1.44 1b8tA12 LYS 130 HD3 -0.03 0.02 -0.29 -0.04 1.68 1.34 1b8tA12 LYS 130 HE2 -0.02 0.01 -0.17 -0.04 2.99 2.77 1b8tA12 LYS 130 HE3 -0.02 -0.02 -0.18 -0.04 2.99 2.72 1b8tA12 VAL 131 H -0.04 0.60 0.44 -0.55 8.24 8.69 1b8tA12 VAL 131 HA -0.03 0.20 0.95 -0.75 4.13 4.49 1b8tA12 VAL 131 HB -0.00 -0.07 -0.20 -0.04 2.12 1.81 1b8tA12 VAL 131 HG13 -0.43 -0.12 -0.46 -0.04 0.97 -0.09 1b8tA12 VAL 131 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.84 1b8tA12 ILE 132 H -0.03 0.26 0.15 -0.55 8.25 8.08 1b8tA12 ILE 132 HA -0.01 0.39 1.17 -0.75 4.18 4.97 1b8tA12 ILE 132 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 1b8tA12 ILE 132 HG12 -0.03 -0.12 -0.54 -0.04 1.49 0.75 1b8tA12 ILE 132 HG13 -0.02 -0.00 -0.13 -0.04 1.21 1.01 1b8tA12 ILE 132 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 1b8tA12 ILE 132 HD13 -0.07 0.03 -0.13 -0.04 0.88 0.67 1b8tA12 GLY 133 H 0.27 0.80 0.23 -0.55 8.43 9.18 1b8tA12 GLY 133 HA2 0.16 0.08 0.64 -0.51 4.01 4.38 1b8tA12 GLY 133 HA3 0.35 0.05 0.15 -0.51 4.01 4.06 1b8tA12 ALA 134 H 0.14 0.15 0.04 -0.55 8.40 8.19 1b8tA12 ALA 134 HA 0.11 -0.01 0.27 -0.75 4.34 3.96 1b8tA12 ALA 134 HB3 0.26 0.03 -0.08 -0.04 1.41 1.58 1b8tA12 GLY 135 H 0.09 0.00 -0.30 -0.55 8.43 7.69 1b8tA12 GLY 135 HA2 0.03 -0.02 0.19 -0.51 4.01 3.70 1b8tA12 GLY 135 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 1b8tA12 LYS 136 H 0.11 0.21 -0.29 -0.55 8.42 7.89 1b8tA12 LYS 136 HA -0.25 0.08 0.62 -0.75 4.32 4.00 1b8tA12 LYS 136 HB2 0.01 0.17 -0.17 -0.04 1.87 1.85 1b8tA12 LYS 136 HB3 -1.34 -0.03 0.04 -0.04 1.79 0.42 1b8tA12 LYS 136 HG2 -0.34 -0.09 0.22 -0.04 1.46 1.21 1b8tA12 LYS 136 HG3 -0.15 0.18 -0.04 -0.04 1.46 1.41 1b8tA12 LYS 136 HD2 -0.20 0.02 0.00 -0.04 1.69 1.48 1b8tA12 LYS 136 HD3 -0.89 -0.03 0.03 -0.04 1.68 0.74 1b8tA12 LYS 136 HE2 -0.27 -0.03 0.04 -0.04 2.99 2.68 1b8tA12 LYS 136 HE3 -0.25 -0.03 0.07 -0.04 2.99 2.74 1b8tA12 SER 137 H -0.71 0.20 0.25 -0.55 8.46 7.65 1b8tA12 SER 137 HA -0.20 0.39 1.29 -0.75 4.49 5.21 1b8tA12 SER 137 HB2 -0.19 -0.03 0.09 -0.04 3.95 3.78 1b8tA12 SER 137 HB3 -0.17 -0.02 -0.01 -0.04 3.93 3.69 1b8tA12 TRP 138 H 0.03 0.61 0.40 -0.55 7.97 8.46 1b8tA12 TRP 138 HA -0.28 0.07 0.61 -0.75 4.62 4.27 1b8tA12 TRP 138 HB2 -0.14 0.01 -0.01 -0.04 3.23 3.05 1b8tA12 TRP 138 HB3 -0.10 -0.11 0.23 -0.04 3.23 3.20 1b8tA12 TRP 138 HD1 -0.78 0.09 -0.31 -0.04 7.22 6.19 1b8tA12 TRP 138 HE1 -0.34 0.13 -0.27 -0.04 10.20 9.68 1b8tA12 TRP 138 HE3 0.03 -0.15 -0.08 -0.04 7.59 7.35 1b8tA12 TRP 138 HZ2 0.06 0.16 -0.16 -0.04 7.44 7.46 1b8tA12 TRP 138 HZ3 0.03 0.03 -0.12 -0.04 7.13 7.03 1b8tA12 TRP 138 HH2 0.02 0.13 -0.08 -0.04 7.19 7.22 1b8tA12 HIS 139 H 0.09 0.03 0.24 -0.55 8.41 8.22 1b8tA12 HIS 139 HA 0.02 0.42 0.81 -0.75 4.63 5.12 1b8tA12 HIS 139 HB2 0.08 -0.12 0.29 -0.04 3.26 3.47 1b8tA12 HIS 139 HB3 0.03 -0.02 0.18 -0.04 3.20 3.34 1b8tA12 HIS 139 HD2 -0.05 -0.02 -0.00 -0.04 6.97 6.85 1b8tA12 HIS 139 HE1 0.05 -0.08 0.10 -0.04 7.75 7.78 1b8tA12 LYS 140 H 0.09 0.94 0.34 -0.55 8.42 9.24 1b8tA12 LYS 140 HA 0.12 0.08 0.27 -0.75 4.32 4.04 1b8tA12 LYS 140 HB2 0.03 -0.01 -0.19 -0.04 1.87 1.67 1b8tA12 LYS 140 HB3 0.04 -0.03 0.01 -0.04 1.79 1.76 1b8tA12 LYS 140 HG2 0.04 0.02 0.12 -0.04 1.46 1.61 1b8tA12 LYS 140 HG3 0.09 0.05 0.13 -0.04 1.46 1.69 1b8tA12 LYS 140 HD2 0.04 0.04 0.06 -0.04 1.69 1.79 1b8tA12 LYS 140 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 1b8tA12 LYS 140 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1b8tA12 LYS 140 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1b8tA12 SER 141 H 0.11 -0.17 -0.63 -0.55 8.46 7.23 1b8tA12 SER 141 HA 0.03 0.23 0.63 -0.75 4.49 4.62 1b8tA12 SER 141 HB2 0.01 -0.12 0.07 -0.04 3.95 3.87 1b8tA12 SER 141 HB3 0.01 0.04 -0.08 -0.04 3.93 3.85 1b8tA12 CYS 142 H 0.15 -0.13 -0.03 -0.55 8.50 7.94 1b8tA12 CYS 142 HA 0.06 0.13 0.42 -0.75 4.58 4.43 1b8tA12 CYS 142 HB2 0.20 -0.14 0.19 -0.04 2.97 3.18 1b8tA12 CYS 142 HB3 0.12 0.05 0.04 -0.04 2.97 3.14 1b8tA12 PHE 143 H 0.22 0.33 0.04 -0.55 8.34 8.38 1b8tA12 PHE 143 HA -0.32 -0.07 0.20 -0.75 4.62 3.68 1b8tA12 PHE 143 HB2 -0.09 0.08 -0.17 -0.04 3.15 2.92 1b8tA12 PHE 143 HB3 -0.13 0.08 -0.11 -0.04 3.06 2.85 1b8tA12 PHE 143 HD2 -0.70 0.01 -0.25 -0.04 7.28 6.29 1b8tA12 PHE 143 HE2 -1.16 0.05 -0.28 -0.04 7.38 5.94 1b8tA12 PHE 143 HZ -0.30 -0.09 -0.27 -0.04 7.32 6.63 1b8tA12 ARG 144 H -0.29 0.14 0.09 -0.55 8.46 7.86 1b8tA12 ARG 144 HA -0.27 0.04 0.77 -0.75 4.34 4.12 1b8tA12 ARG 144 HB2 -0.11 -0.11 -0.69 -0.04 1.90 0.95 1b8tA12 ARG 144 HB3 -0.09 0.13 -0.24 -0.04 1.80 1.56 1b8tA12 ARG 144 HG2 -0.05 0.00 -0.06 -0.04 1.67 1.52 1b8tA12 ARG 144 HG3 -0.09 -0.00 0.02 -0.04 1.67 1.56 1b8tA12 ARG 144 HD2 -0.10 -0.11 -0.19 -0.04 3.22 2.78 1b8tA12 ARG 144 HD3 -0.11 0.10 -0.63 -0.04 3.22 2.55 1b8tA12 CYS 145 H -0.22 0.72 0.08 -0.55 8.50 8.54 1b8tA12 CYS 145 HA -0.26 0.10 0.25 -0.75 4.58 3.92 1b8tA12 CYS 145 HB2 -0.11 0.13 0.08 -0.04 2.97 3.03 1b8tA12 CYS 145 HB3 -0.08 -0.23 0.28 -0.04 2.97 2.90 1b8tA12 ALA 146 H -0.24 0.61 0.39 -0.55 8.40 8.62 1b8tA12 ALA 146 HA -0.05 0.19 0.66 -0.75 4.34 4.38 1b8tA12 ALA 146 HB3 -0.14 0.02 0.24 -0.04 1.41 1.49 1b8tA12 LYS 147 H 0.04 -0.24 -0.75 -0.55 8.42 6.92 1b8tA12 LYS 147 HA 0.04 0.30 0.83 -0.75 4.32 4.74 1b8tA12 LYS 147 HB2 0.07 0.02 -0.18 -0.04 1.87 1.74 1b8tA12 LYS 147 HB3 -0.00 -0.17 0.03 -0.04 1.79 1.60 1b8tA12 LYS 147 HG2 -0.16 -0.03 -0.07 -0.04 1.46 1.16 1b8tA12 LYS 147 HG3 -0.08 0.07 0.04 -0.04 1.46 1.45 1b8tA12 LYS 147 HD2 -0.33 0.01 -0.05 -0.04 1.69 1.28 1b8tA12 LYS 147 HD3 -0.38 0.00 -0.04 -0.04 1.68 1.22 1b8tA12 LYS 147 HE2 -0.07 0.03 0.05 -0.04 2.99 2.95 1b8tA12 LYS 147 HE3 -0.15 0.02 -0.00 -0.04 2.99 2.82 1b8tA12 CYS 148 H -0.01 -0.22 0.12 -0.55 8.50 7.85 1b8tA12 CYS 148 HA -0.01 0.33 0.92 -0.75 4.58 5.06 1b8tA12 CYS 148 HB2 -0.02 0.09 0.06 -0.04 2.97 3.06 1b8tA12 CYS 148 HB3 -0.03 0.05 -0.00 -0.04 2.97 2.95 1b8tA12 GLY 149 H -0.03 -0.09 0.13 -0.55 8.43 7.89 1b8tA12 GLY 149 HA2 -0.05 0.27 0.24 -0.51 4.01 3.95 1b8tA12 GLY 149 HA3 -0.03 0.14 0.53 -0.51 4.01 4.14 1b8tA12 LYS 150 H -0.06 -0.18 -0.02 -0.55 8.42 7.61 1b8tA12 LYS 150 HA -0.04 0.18 0.64 -0.75 4.32 4.34 1b8tA12 LYS 150 HB2 -0.04 0.05 0.01 -0.04 1.87 1.85 1b8tA12 LYS 150 HB3 -0.06 -0.20 0.13 -0.04 1.79 1.62 1b8tA12 LYS 150 HG2 -0.04 -0.10 -0.02 -0.04 1.46 1.25 1b8tA12 LYS 150 HG3 -0.05 0.30 -0.24 -0.04 1.46 1.42 1b8tA12 LYS 150 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1b8tA12 LYS 150 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1b8tA12 LYS 150 HE2 -0.03 -0.09 0.16 -0.04 2.99 2.99 1b8tA12 LYS 150 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 1b8tA12 SER 151 H -0.05 0.15 0.21 -0.55 8.46 8.23 1b8tA12 SER 151 HA -0.09 0.11 0.48 -0.75 4.49 4.24 1b8tA12 SER 151 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.04 1b8tA12 SER 151 HB3 -0.03 -0.12 0.13 -0.04 3.93 3.88 1b8tA12 LEU 152 H -0.13 0.64 0.31 -0.55 8.37 8.63 1b8tA12 LEU 152 HA -0.07 0.14 0.83 -0.75 4.35 4.49 1b8tA12 LEU 152 HB2 -0.25 0.04 -0.17 -0.04 1.64 1.22 1b8tA12 LEU 152 HB3 -0.14 -0.06 -0.01 -0.04 1.64 1.38 1b8tA12 LEU 152 HG -0.33 0.05 -0.04 -0.04 1.64 1.29 1b8tA12 LEU 152 HD13 -0.84 -0.01 -0.33 -0.04 0.93 -0.29 1b8tA12 LEU 152 HD23 -0.17 0.02 -0.19 -0.04 0.89 0.51 1b8tA12 GLU 153 H 0.02 0.01 0.04 -0.55 8.60 8.12 1b8tA12 GLU 153 HA 0.08 0.27 0.84 -0.75 4.29 4.72 1b8tA12 GLU 153 HB2 0.02 0.06 -0.18 -0.04 2.09 1.95 1b8tA12 GLU 153 HB3 0.02 -0.15 0.10 -0.04 1.99 1.92 1b8tA12 GLU 153 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.25 1b8tA12 GLU 153 HG3 0.03 0.10 0.08 -0.04 2.34 2.51 1b8tA12 SER 154 H 0.04 0.09 0.15 -0.55 8.46 8.19 1b8tA12 SER 154 HA 0.09 0.17 0.60 -0.75 4.49 4.61 1b8tA12 SER 154 HB2 0.04 0.12 -0.18 -0.04 3.95 3.88 1b8tA12 SER 154 HB3 0.03 -0.10 0.09 -0.04 3.93 3.90 1b8tA12 THR 155 H 0.02 0.10 0.19 -0.55 8.28 8.04 1b8tA12 THR 155 HA 0.02 0.19 0.78 -0.75 4.39 4.62 1b8tA12 THR 155 HB 0.02 0.05 0.12 -0.04 4.32 4.46 1b8tA12 THR 155 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1b8tA12 THR 156 H 0.01 0.20 0.21 -0.55 8.28 8.15 1b8tA12 THR 156 HA 0.00 0.04 0.38 -0.75 4.39 4.06 1b8tA12 THR 156 HB -0.01 0.25 -0.09 -0.04 4.32 4.43 1b8tA12 THR 156 HG23 -0.01 -0.04 0.20 -0.04 1.22 1.32 1b8tA12 LEU 157 H -0.02 0.12 -0.29 -0.55 8.37 7.63 1b8tA12 LEU 157 HA -0.12 0.20 1.02 -0.75 4.35 4.70 1b8tA12 LEU 157 HB2 -0.18 0.00 -0.06 -0.04 1.64 1.37 1b8tA12 LEU 157 HB3 -0.02 0.07 -0.26 -0.04 1.64 1.39 1b8tA12 LEU 157 HG -0.02 -0.06 -0.28 -0.04 1.64 1.24 1b8tA12 LEU 157 HD13 -0.15 -0.07 -0.22 -0.04 0.93 0.46 1b8tA12 LEU 157 HD23 0.26 -0.01 -0.09 -0.04 0.89 1.01 1b8tA12 ALA 158 H -0.18 0.66 0.23 -0.55 8.40 8.56 1b8tA12 ALA 158 HA -0.44 0.23 0.87 -0.75 4.34 4.24 1b8tA12 ALA 158 HB3 -0.59 0.00 -0.25 -0.04 1.41 0.54 1b8tA12 ASP 159 H -0.39 0.24 0.04 -0.55 8.40 7.74 1b8tA12 ASP 159 HA -0.08 0.47 1.06 -0.75 4.63 5.33 1b8tA12 ASP 159 HB2 0.06 0.05 0.01 -0.04 2.71 2.78 1b8tA12 ASP 159 HB3 0.02 -0.11 -0.01 -0.04 2.70 2.56 1b8tA12 LYS 160 H 0.07 0.39 -0.27 -0.55 8.42 8.06 1b8tA12 LYS 160 HA 0.25 0.15 0.78 -0.75 4.32 4.74 1b8tA12 LYS 160 HB2 0.55 -0.08 -0.15 -0.04 1.87 2.16 1b8tA12 LYS 160 HB3 0.42 0.02 0.03 -0.04 1.79 2.22 1b8tA12 LYS 160 HG2 0.41 0.02 -0.04 -0.04 1.46 1.81 1b8tA12 LYS 160 HG3 0.50 0.02 -0.10 -0.04 1.46 1.83 1b8tA12 LYS 160 HD2 0.22 -0.01 -0.12 -0.04 1.69 1.75 1b8tA12 LYS 160 HD3 0.17 0.01 -0.12 -0.04 1.68 1.70 1b8tA12 LYS 160 HE2 0.32 0.00 -0.07 -0.04 2.99 3.20 1b8tA12 LYS 160 HE3 0.14 0.01 -0.06 -0.04 2.99 3.04 1b8tA12 ASP 161 H 0.12 0.25 0.02 -0.55 8.40 8.23 1b8tA12 ASP 161 HA 0.08 0.03 0.30 -0.75 4.63 4.29 1b8tA12 ASP 161 HB2 0.08 -0.02 -0.04 -0.04 2.71 2.69 1b8tA12 ASP 161 HB3 0.09 0.09 0.13 -0.04 2.70 2.96 1b8tA12 GLY 162 H 0.09 0.07 -0.29 -0.55 8.43 7.76 1b8tA12 GLY 162 HA2 0.14 0.09 0.31 -0.51 4.01 4.03 1b8tA12 GLY 162 HA3 0.10 0.15 0.65 -0.51 4.01 4.40 1b8tA12 GLU 163 H 0.08 0.61 -0.50 -0.55 8.60 8.24 1b8tA12 GLU 163 HA -0.10 0.05 0.32 -0.75 4.29 3.81 1b8tA12 GLU 163 HB2 0.16 0.15 0.08 -0.04 2.09 2.44 1b8tA12 GLU 163 HB3 -0.46 -0.08 -0.01 -0.04 1.99 1.39 1b8tA12 GLU 163 HG2 0.20 -0.02 0.03 -0.04 2.34 2.50 1b8tA12 GLU 163 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1b8tA12 ILE 164 H -0.70 0.22 0.18 -0.55 8.25 7.40 1b8tA12 ILE 164 HA -0.39 0.36 1.00 -0.75 4.18 4.40 1b8tA12 ILE 164 HB -0.71 -0.02 -0.06 -0.04 1.89 1.06 1b8tA12 ILE 164 HG12 -0.63 0.06 -0.03 -0.04 1.49 0.85 1b8tA12 ILE 164 HG13 -0.63 -0.10 0.07 -0.04 1.21 0.51 1b8tA12 ILE 164 HG23 -0.19 0.05 -0.41 -0.04 0.93 0.34 1b8tA12 ILE 164 HD13 -1.32 0.02 -0.22 -0.04 0.88 -0.68 1b8tA12 TYR 165 H -0.25 0.56 0.23 -0.55 8.29 8.27 1b8tA12 TYR 165 HA -0.20 -0.04 0.80 -0.75 4.56 4.37 1b8tA12 TYR 165 HB2 -0.10 0.03 -0.16 -0.04 3.06 2.79 1b8tA12 TYR 165 HB3 -0.11 -0.11 0.10 -0.04 2.98 2.82 1b8tA12 TYR 165 HD2 -0.06 -0.12 -0.27 -0.04 7.15 6.67 1b8tA12 TYR 165 HE2 0.00 0.15 -0.17 -0.04 6.85 6.79 1b8tA12 CYS 166 H 0.03 0.10 0.21 -0.55 8.50 8.29 1b8tA12 CYS 166 HA -0.08 0.40 0.97 -0.75 4.58 5.11 1b8tA12 CYS 166 HB2 -0.05 0.11 0.18 -0.04 2.97 3.18 1b8tA12 CYS 166 HB3 -0.07 0.06 0.13 -0.04 2.97 3.06 1b8tA12 LYS 167 H -0.02 0.76 0.24 -0.55 8.42 8.84 1b8tA12 LYS 167 HA 0.09 0.07 0.20 -0.75 4.32 3.92 1b8tA12 LYS 167 HB2 0.06 0.06 0.02 -0.04 1.87 1.96 1b8tA12 LYS 167 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1b8tA12 LYS 167 HG2 -0.00 -0.06 0.13 -0.04 1.46 1.48 1b8tA12 LYS 167 HG3 0.01 0.06 -0.22 -0.04 1.46 1.26 1b8tA12 LYS 167 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 1b8tA12 LYS 167 HD3 0.01 -0.03 0.08 -0.04 1.68 1.69 1b8tA12 LYS 167 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1b8tA12 LYS 167 HE3 0.01 0.04 0.00 -0.04 2.99 2.99 1b8tA12 GLY 168 H -0.01 0.12 -0.24 -0.55 8.43 7.75 1b8tA12 GLY 168 HA2 -0.02 0.12 0.35 -0.51 4.01 3.94 1b8tA12 GLY 168 HA3 -0.03 0.08 0.24 -0.51 4.01 3.79 1b8tA12 CYS 169 H -0.03 0.32 -0.43 -0.55 8.50 7.81 1b8tA12 CYS 169 HA -0.17 0.14 0.56 -0.75 4.58 4.35 1b8tA12 CYS 169 HB2 -0.03 -0.11 0.21 -0.04 2.97 3.00 1b8tA12 CYS 169 HB3 -0.24 0.07 -0.06 -0.04 2.97 2.69 1b8tA12 TYR 170 H 0.07 0.47 -0.04 -0.55 8.29 8.24 1b8tA12 TYR 170 HA -0.35 0.04 0.24 -0.75 4.56 3.73 1b8tA12 TYR 170 HB2 0.00 -0.10 -0.13 -0.04 3.06 2.79 1b8tA12 TYR 170 HB3 0.00 0.11 -0.06 -0.04 2.98 2.99 1b8tA12 TYR 170 HD2 0.12 0.00 -0.12 -0.04 7.15 7.11 1b8tA12 TYR 170 HE2 0.20 0.02 -0.09 -0.04 6.85 6.94 1b8tA12 ALA 171 H -0.02 0.46 -0.40 -0.55 8.40 7.89 1b8tA12 ALA 171 HA -0.05 0.15 0.46 -0.75 4.34 4.15 1b8tA12 ALA 171 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1b8tA12 LYS 172 H -0.11 0.38 -0.07 -0.55 8.42 8.07 1b8tA12 LYS 172 HA -0.09 0.04 0.29 -0.75 4.32 3.81 1b8tA12 LYS 172 HB2 -0.16 0.02 0.28 -0.04 1.87 1.97 1b8tA12 LYS 172 HB3 -0.15 0.02 -0.00 -0.04 1.79 1.62 1b8tA12 LYS 172 HG2 -0.05 0.00 0.03 -0.04 1.46 1.40 1b8tA12 LYS 172 HG3 -0.06 -0.11 0.10 -0.04 1.46 1.35 1b8tA12 LYS 172 HD2 -0.05 -0.10 0.07 -0.04 1.69 1.57 1b8tA12 LYS 172 HD3 -0.08 -0.06 -0.02 -0.04 1.68 1.47 1b8tA12 LYS 172 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1b8tA12 LYS 172 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1b8tA12 ASN 173 H -0.39 0.45 -0.09 -0.55 8.53 7.96 1b8tA12 ASN 173 HA -0.38 -0.05 0.26 -0.75 4.76 3.84 1b8tA12 ASN 173 HB2 -1.35 0.08 -0.04 -0.04 2.88 1.52 1b8tA12 ASN 173 HB3 -1.08 -0.08 -0.08 -0.04 2.79 1.51 1b8tA12 ASN 173 HD21 -0.61 -0.02 -0.14 -0.04 7.03 6.22 1b8tA12 ASN 173 HD22 -0.65 -0.11 -0.11 -0.04 7.74 6.83 1b8tA12 PHE 174 H -0.43 0.22 -0.99 -0.55 8.34 6.59 1b8tA12 PHE 174 HA -0.09 0.11 0.93 -0.75 4.62 4.82 1b8tA12 PHE 174 HB2 -0.18 0.04 0.26 -0.04 3.15 3.23 1b8tA12 PHE 174 HB3 -0.13 -0.11 0.14 -0.04 3.06 2.92 1b8tA12 PHE 174 HD2 -0.33 0.15 -0.14 -0.04 7.28 6.92 1b8tA12 PHE 174 HE2 -0.24 -0.08 -0.08 -0.04 7.38 6.93 1b8tA12 PHE 174 HZ 0.01 -0.09 -0.10 -0.04 7.32 7.10 1b8tA12 GLY 175 H -0.01 0.46 -0.05 -0.55 8.43 8.29 1b8tA12 GLY 175 HA2 0.01 -0.05 0.56 -0.51 4.01 4.02 1b8tA12 GLY 175 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 1b8tA12 PRO 176 HA 0.01 0.08 0.49 -0.51 4.44 4.51 1b8tA12 PRO 176 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1b8tA12 PRO 176 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1b8tA12 PRO 176 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 1b8tA12 PRO 176 HG3 0.00 0.00 0.06 -0.04 2.03 2.05 1b8tA12 PRO 176 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 1b8tA12 PRO 176 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1b8tA12 LYS 177 H 0.02 -0.00 0.10 -0.55 8.42 7.98 1b8tA12 LYS 177 HA 0.04 -0.11 0.44 -0.75 4.32 3.94 1b8tA12 LYS 177 HB2 0.03 -0.10 -0.38 -0.04 1.87 1.38 1b8tA12 LYS 177 HB3 0.07 0.13 0.13 -0.04 1.79 2.08 1b8tA12 LYS 177 HG2 0.04 -0.07 0.09 -0.04 1.46 1.47 1b8tA12 LYS 177 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.40 1b8tA12 LYS 177 HD2 0.18 0.23 -0.08 -0.04 1.69 1.98 1b8tA12 LYS 177 HD3 0.06 -0.05 0.03 -0.04 1.68 1.68 1b8tA12 LYS 177 HE2 0.16 -0.01 -0.01 -0.04 2.99 3.09 1b8tA12 LYS 177 HE3 0.07 -0.06 -0.01 -0.04 2.99 2.94 1b8tA12 GLY 178 H 0.06 -0.01 0.13 -0.55 8.43 8.07 1b8tA12 GLY 178 HA2 0.10 0.23 0.63 -0.51 4.01 4.45 1b8tA12 GLY 178 HA3 0.07 -0.02 0.33 -0.51 4.01 3.88 1b8tA12 PHE 179 H 0.17 0.25 0.22 -0.55 8.34 8.42 1b8tA12 PHE 179 HA 0.00 0.14 0.69 -0.75 4.62 4.70 1b8tA12 PHE 179 HB2 -0.00 0.05 -0.19 -0.04 3.15 2.97 1b8tA12 PHE 179 HB3 0.02 -0.02 -0.09 -0.04 3.06 2.93 1b8tA12 PHE 179 HD2 -0.00 0.12 -0.10 -0.04 7.28 7.25 1b8tA12 PHE 179 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1b8tA12 PHE 179 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1b8tA12 GLY 180 H -0.14 0.31 0.20 -0.55 8.43 8.26 1b8tA12 GLY 180 HA2 0.15 0.06 0.54 -0.51 4.01 4.25 1b8tA12 GLY 180 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1b8tA12 PHE 181 H 0.19 0.15 0.18 -0.55 8.34 8.30 1b8tA12 PHE 181 HA 0.00 0.22 0.91 -0.75 4.62 5.00 1b8tA12 PHE 181 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 1b8tA12 PHE 181 HB3 0.04 0.01 0.01 -0.04 3.06 3.08 1b8tA12 PHE 181 HD2 0.02 -0.04 -0.00 -0.04 7.28 7.21 1b8tA12 PHE 181 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1b8tA12 PHE 181 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1b8tA12 GLY 182 H 0.15 0.10 0.03 -0.55 8.43 8.17 1b8tA12 GLY 182 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.77 1b8tA12 GLY 182 HA3 -0.20 0.18 0.72 -0.51 4.01 4.20 1b8tA12 GLN 183 H 0.09 0.30 0.24 -0.55 8.47 8.55 1b8tA12 GLN 183 HA 0.01 0.12 0.46 -0.75 4.36 4.19 1b8tA12 GLN 183 HB2 0.03 -0.04 -0.38 -0.04 2.15 1.72 1b8tA12 GLN 183 HB3 0.03 -0.00 -0.07 -0.04 2.02 1.94 1b8tA12 GLN 183 HG2 0.01 -0.08 0.17 -0.04 2.40 2.46 1b8tA12 GLN 183 HG3 -0.01 0.16 0.20 -0.04 2.39 2.71 1b8tA12 GLN 183 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1b8tA12 GLN 183 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1b8tA12 GLY 184 H 0.02 0.29 0.17 -0.55 8.43 8.36 1b8tA12 GLY 184 HA2 0.03 0.07 0.36 -0.51 4.01 3.96 1b8tA12 GLY 184 HA3 0.03 0.07 0.39 -0.51 4.01 3.98 1b8tA12 ALA 185 H 0.01 0.25 -0.06 -0.55 8.40 8.06 1b8tA12 ALA 185 HA 0.01 0.14 0.81 -0.75 4.34 4.55 1b8tA12 ALA 185 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 1b8tA12 GLY 186 H 0.01 0.05 -0.04 -0.55 8.43 7.90 1b8tA12 GLY 186 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 1b8tA12 GLY 186 HA3 0.01 0.23 0.82 -0.51 4.01 4.56 1b8tA12 ALA 187 H 0.01 -0.02 0.12 -0.55 8.40 7.95 1b8tA12 ALA 187 HA 0.00 0.18 0.66 -0.75 4.34 4.43 1b8tA12 ALA 187 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1b8tA12 LEU 188 H 0.00 -0.06 0.09 -0.55 8.37 7.86 1b8tA12 LEU 188 HA -0.01 0.07 0.36 -0.75 4.35 4.01 1b8tA12 LEU 188 HB2 0.00 -0.04 0.00 -0.04 1.64 1.57 1b8tA12 LEU 188 HB3 -0.00 0.08 0.05 -0.04 1.64 1.72 1b8tA12 LEU 188 HG 0.00 0.01 0.05 -0.04 1.64 1.67 1b8tA12 LEU 188 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 1b8tA12 LEU 188 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1b8tA12 ILE 189 H -0.03 0.18 0.19 -0.55 8.25 8.05 1b8tA12 ILE 189 HA -0.09 0.16 0.90 -0.75 4.18 4.39 1b8tA12 ILE 189 HB -0.26 -0.04 0.10 -0.04 1.89 1.65 1b8tA12 ILE 189 HG12 -0.12 0.24 -0.07 -0.04 1.49 1.50 1b8tA12 ILE 189 HG13 -0.11 -0.03 0.02 -0.04 1.21 1.04 1b8tA12 ILE 189 HG23 -0.07 0.05 -0.25 -0.04 0.93 0.63 1b8tA12 ILE 189 HD13 -0.04 -0.02 0.09 -0.04 0.88 0.87 1b8tA12 HIS 190 H -0.14 0.11 0.10 -0.55 8.41 7.93 1b8tA12 HIS 190 HA 0.00 0.05 0.29 -0.75 4.63 4.22 1b8tA12 HIS 190 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 1b8tA12 HIS 190 HB3 0.00 0.04 0.10 -0.04 3.20 3.30 1b8tA12 HIS 190 HD2 0.00 0.04 0.01 -0.04 6.97 6.98 1b8tA12 HIS 190 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1b8tA12 SER 191 H 0.14 0.15 0.07 -0.55 8.46 8.27 1b8tA12 SER 191 HA 0.11 0.23 1.00 -0.75 4.49 5.07 1b8tA12 SER 191 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 1b8tA12 SER 191 HB3 0.05 0.05 0.04 -0.04 3.93 4.03 1b8tA12 GLN 192 H 0.25 0.20 -0.14 -0.55 8.47 8.23 1b8tA12 GLN 192 HA 0.03 0.18 0.39 -0.75 4.36 4.21 1b8tA12 GLN 192 HB2 -0.22 -0.07 -0.28 -0.04 2.15 1.54 1b8tA12 GLN 192 HB3 -0.09 0.02 0.00 -0.04 2.02 1.92 1b8tA12 GLN 192 HG2 -0.04 -0.02 0.05 -0.04 2.40 2.35 1b8tA12 GLN 192 HG3 -0.02 0.29 0.19 -0.04 2.39 2.80 1b8tA12 GLN 192 HE21 -0.04 0.09 0.01 -0.04 6.97 6.99 1b8tA12 GLN 192 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.54