============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 19.876 160.510 76.719 -99.200 -91.000 PHE 25 1.000 33.064 153.491 84.885 -99.200 -91.000 HIS 27 0.900 38.520 160.005 90.978 -99.200 -91.000 TYR 46 0.840 28.197 166.901 96.623 -99.200 -91.000 PHE 59 1.000 36.373 158.708 95.870 -99.200 -91.000 HIS 62 0.900 35.618 151.506 91.898 -99.200 -91.000 HIS 68 0.900 37.878 155.575 107.823 -99.200 -91.000 TRP 75 1.040 31.754 154.810 102.639 -99.200 -91.000 TRP6 75 1.020 31.293 152.510 102.930 -99.200 -91.000 TYR 80 0.840 37.906 166.716 99.823 -99.200 -91.000 PHE 88 1.000 29.437 163.303 86.775 -99.200 -91.000 HIS 101 0.900 16.340 176.857 72.926 -99.200 -91.000 PHE 104 1.000 10.811 171.113 80.799 -99.200 -91.000 HIS 113 0.900 19.580 156.954 84.570 -99.200 -91.000 HIS 117 0.900 26.254 153.772 81.375 -99.200 -91.000 TRP 136 1.040 51.310 155.641 82.228 -99.200 -91.000 TRP6 136 1.020 52.118 154.786 84.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otlR1 GLY 1 HA2 -0.07 -0.09 0.16 -0.51 4.01 3.50 2otlR1 GLY 1 HA3 -0.06 -0.08 0.17 -0.51 4.01 3.53 2otlR1 ILE 2 H -0.12 -0.04 0.05 -0.55 8.25 7.60 2otlR1 ILE 2 HA -0.14 0.16 0.47 -0.75 4.18 3.91 2otlR1 ILE 2 HB -0.33 0.07 0.12 -0.04 1.89 1.71 2otlR1 ILE 2 HG12 -0.15 -0.09 -0.00 -0.04 1.49 1.21 2otlR1 ILE 2 HG13 -0.22 0.04 -0.41 -0.04 1.21 0.58 2otlR1 ILE 2 HG23 -0.34 -0.01 -0.03 -0.04 0.93 0.51 2otlR1 ILE 2 HD13 -0.18 0.00 -0.18 -0.04 0.88 0.49 2otlR1 SER 3 H -0.17 0.26 0.16 -0.55 8.46 8.17 2otlR1 SER 3 HA -0.14 0.13 0.60 -0.75 4.49 4.33 2otlR1 SER 3 HB2 -0.04 0.00 -0.08 -0.04 3.95 3.79 2otlR1 SER 3 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 2otlR1 TYR 4 H 0.11 0.15 0.07 -0.55 8.29 8.06 2otlR1 TYR 4 HA 0.04 -0.01 0.50 -0.75 4.56 4.34 2otlR1 TYR 4 HB2 0.00 0.03 0.13 -0.04 3.06 3.18 2otlR1 TYR 4 HB3 0.03 0.09 0.06 -0.04 2.98 3.11 2otlR1 TYR 4 HD2 0.04 -0.00 0.01 -0.04 7.15 7.15 2otlR1 TYR 4 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 2otlR1 SER 5 H 0.12 0.11 0.17 -0.55 8.46 8.31 2otlR1 SER 5 HA 0.02 0.16 0.60 -0.75 4.49 4.52 2otlR1 SER 5 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 2otlR1 SER 5 HB3 0.02 0.03 0.08 -0.04 3.93 4.01 2otlR1 VAL 6 H 0.06 0.10 -0.41 -0.55 8.24 7.44 2otlR1 VAL 6 HA -0.07 0.16 0.80 -0.75 4.13 4.26 2otlR1 VAL 6 HB -0.18 -0.05 -0.09 -0.04 2.12 1.75 2otlR1 VAL 6 HG13 -0.12 0.08 -0.08 -0.04 0.97 0.82 2otlR1 VAL 6 HG23 -0.63 -0.01 -0.24 -0.04 0.95 0.03 2otlR1 GLU 7 H -0.03 0.12 0.06 -0.55 8.60 8.20 2otlR1 GLU 7 HA -0.01 0.07 0.44 -0.75 4.29 4.03 2otlR1 GLU 7 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 2otlR1 GLU 7 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 2otlR1 GLU 7 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.30 2otlR1 GLU 7 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 2otlR1 ALA 8 H -0.04 0.21 0.12 -0.55 8.40 8.15 2otlR1 ALA 8 HA -0.03 0.14 0.81 -0.75 4.34 4.51 2otlR1 ALA 8 HB3 -0.08 0.03 -0.15 -0.04 1.41 1.16 2otlR1 ASP 9 H -0.02 0.20 0.03 -0.55 8.40 8.06 2otlR1 ASP 9 HA -0.01 0.13 0.56 -0.75 4.63 4.56 2otlR1 ASP 9 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 2otlR1 ASP 9 HB3 0.00 0.01 0.15 -0.04 2.70 2.83 2otlR1 PRO 10 HA 0.02 0.13 0.32 -0.51 4.44 4.40 2otlR1 PRO 10 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2otlR1 PRO 10 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2otlR1 PRO 10 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2otlR1 PRO 10 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 2otlR1 PRO 10 HD2 -0.00 0.01 0.29 -0.04 3.68 3.94 2otlR1 PRO 10 HD3 -0.01 0.32 0.33 -0.04 3.65 4.24 2otlR1 ASP 11 H 0.05 0.03 -0.35 -0.55 8.40 7.57 2otlR1 ASP 11 HA 0.09 0.17 0.54 -0.75 4.63 4.68 2otlR1 ASP 11 HB2 0.05 -0.03 0.00 -0.04 2.71 2.69 2otlR1 ASP 11 HB3 0.04 0.04 0.08 -0.04 2.70 2.81 2otlR1 THR 12 H 0.09 0.36 -0.18 -0.55 8.28 8.00 2otlR1 THR 12 HA 0.32 0.18 0.73 -0.75 4.39 4.87 2otlR1 THR 12 HB 0.03 -0.09 0.26 -0.04 4.32 4.49 2otlR1 THR 12 HG23 0.09 -0.01 -0.17 -0.04 1.22 1.10 2otlR1 THR 13 H 0.09 0.35 -0.17 -0.55 8.28 8.00 2otlR1 THR 13 HA -0.24 0.32 1.02 -0.75 4.39 4.73 2otlR1 THR 13 HB -0.03 0.22 -0.29 -0.04 4.32 4.17 2otlR1 THR 13 HG23 -0.09 -0.02 -0.37 -0.04 1.22 0.70 2otlR1 ALA 14 H -0.18 0.59 0.33 -0.55 8.40 8.60 2otlR1 ALA 14 HA -0.03 0.19 0.83 -0.75 4.34 4.58 2otlR1 ALA 14 HB3 -0.10 -0.00 -0.00 -0.04 1.41 1.26 2otlR1 LYS 15 H -0.01 0.22 0.19 -0.55 8.42 8.27 2otlR1 LYS 15 HA -0.00 0.35 1.17 -0.75 4.32 5.09 2otlR1 LYS 15 HB2 -0.11 -0.01 0.02 -0.04 1.87 1.72 2otlR1 LYS 15 HB3 -0.10 -0.03 0.01 -0.04 1.79 1.63 2otlR1 LYS 15 HG2 -0.46 0.04 0.00 -0.04 1.46 1.00 2otlR1 LYS 15 HG3 -0.24 -0.01 -0.33 -0.04 1.46 0.84 2otlR1 LYS 15 HD2 -0.38 0.01 -0.06 -0.04 1.69 1.22 2otlR1 LYS 15 HD3 -1.66 -0.04 -0.03 -0.04 1.68 -0.10 2otlR1 LYS 15 HE2 -0.66 0.01 -0.05 -0.04 2.99 2.25 2otlR1 LYS 15 HE3 -0.29 0.02 -0.10 -0.04 2.99 2.58 2otlR1 ALA 16 H 0.23 0.43 0.36 -0.55 8.40 8.87 2otlR1 ALA 16 HA 0.09 0.07 0.62 -0.75 4.34 4.36 2otlR1 ALA 16 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 2otlR1 MET 17 H 0.03 0.26 0.22 -0.55 8.47 8.43 2otlR1 MET 17 HA -0.05 0.39 0.94 -0.75 4.52 5.04 2otlR1 MET 17 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.00 2otlR1 MET 17 HB3 -0.10 0.05 -0.06 -0.04 2.03 1.87 2otlR1 MET 17 HG2 -0.22 0.01 0.09 -0.04 2.63 2.47 2otlR1 MET 17 HG3 -0.23 -0.05 -0.27 -0.04 2.56 1.97 2otlR1 MET 17 HE3 -0.10 0.01 -0.11 -0.04 2.10 1.86 2otlR1 LEU 18 H -0.09 0.36 0.34 -0.55 8.37 8.44 2otlR1 LEU 18 HA -0.06 0.17 0.83 -0.75 4.35 4.54 2otlR1 LEU 18 HB2 -0.12 -0.10 0.07 -0.04 1.64 1.45 2otlR1 LEU 18 HB3 -0.08 0.02 0.00 -0.04 1.64 1.55 2otlR1 LEU 18 HG -0.18 0.00 -0.14 -0.04 1.64 1.28 2otlR1 LEU 18 HD13 -0.25 0.03 -0.17 -0.04 0.93 0.50 2otlR1 LEU 18 HD23 -0.07 0.04 -0.04 -0.04 0.89 0.78 2otlR1 ARG 19 H -0.04 0.24 0.13 -0.55 8.46 8.24 2otlR1 ARG 19 HA -0.05 0.11 1.12 -0.75 4.34 4.77 2otlR1 ARG 19 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 2otlR1 ARG 19 HB3 -0.03 0.05 -0.03 -0.04 1.80 1.75 2otlR1 ARG 19 HG2 -0.04 -0.06 -0.38 -0.04 1.67 1.16 2otlR1 ARG 19 HG3 -0.03 0.05 -0.09 -0.04 1.67 1.55 2otlR1 ARG 19 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.12 2otlR1 ARG 19 HD3 -0.07 0.04 -0.19 -0.04 3.22 2.95 2otlR1 GLU 20 H -0.04 0.10 -0.00 -0.55 8.60 8.11 2otlR1 GLU 20 HA -0.04 -0.06 0.11 -0.75 4.29 3.55 2otlR1 GLU 20 HB2 -0.02 0.11 -0.15 -0.04 2.09 1.98 2otlR1 GLU 20 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.03 2otlR1 GLU 20 HG2 -0.04 -0.00 -0.06 -0.04 2.34 2.21 2otlR1 GLU 20 HG3 -0.03 -0.04 -0.12 -0.04 2.34 2.11 2otlR1 ARG 21 H -0.02 0.57 -0.15 -0.55 8.46 8.31 2otlR1 ARG 21 HA -0.00 0.11 0.50 -0.75 4.34 4.20 2otlR1 ARG 21 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 2otlR1 ARG 21 HB3 0.02 -0.01 -0.16 -0.04 1.80 1.61 2otlR1 ARG 21 HG2 -0.02 0.02 -0.13 -0.04 1.67 1.49 2otlR1 ARG 21 HG3 -0.03 -0.04 -0.09 -0.04 1.67 1.47 2otlR1 ARG 21 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2otlR1 ARG 21 HD3 -0.00 0.07 0.00 -0.04 3.22 3.25 2otlR1 GLN 22 H 0.00 0.18 0.16 -0.55 8.47 8.27 2otlR1 GLN 22 HA -0.01 0.45 0.84 -0.75 4.36 4.89 2otlR1 GLN 22 HB2 0.01 -0.05 0.25 -0.04 2.15 2.32 2otlR1 GLN 22 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 2otlR1 GLN 22 HG2 -0.01 0.08 -0.02 -0.04 2.40 2.41 2otlR1 GLN 22 HG3 -0.00 0.06 0.08 -0.04 2.39 2.49 2otlR1 GLN 22 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2otlR1 GLN 22 HE22 0.00 0.04 0.04 -0.04 7.69 7.73 2otlR1 MET 23 H 0.01 0.51 0.08 -0.55 8.47 8.52 2otlR1 MET 23 HA 0.02 0.08 0.41 -0.75 4.52 4.27 2otlR1 MET 23 HB2 0.09 -0.14 -0.02 -0.04 2.15 2.03 2otlR1 MET 23 HB3 0.06 0.15 -0.25 -0.04 2.03 1.94 2otlR1 MET 23 HG2 0.05 0.03 -0.44 -0.04 2.63 2.24 2otlR1 MET 23 HG3 0.10 0.01 -0.44 -0.04 2.56 2.19 2otlR1 MET 23 HE3 0.09 0.00 -0.18 -0.04 2.10 1.97 2otlR1 SER 24 H -0.02 0.11 0.10 -0.55 8.46 8.10 2otlR1 SER 24 HA -0.12 0.11 0.51 -0.75 4.49 4.24 2otlR1 SER 24 HB2 -0.46 0.16 0.14 -0.04 3.95 3.75 2otlR1 SER 24 HB3 -0.40 -0.01 0.18 -0.04 3.93 3.65 2otlR1 PHE 25 H 0.05 0.22 0.26 -0.55 8.34 8.32 2otlR1 PHE 25 HA -0.04 0.14 0.45 -0.75 4.62 4.41 2otlR1 PHE 25 HB2 -0.07 0.10 0.10 -0.04 3.15 3.23 2otlR1 PHE 25 HB3 -0.13 -0.01 0.14 -0.04 3.06 3.02 2otlR1 PHE 25 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.17 2otlR1 PHE 25 HE2 -0.04 0.03 -0.30 -0.04 7.38 7.04 2otlR1 PHE 25 HZ -0.05 0.13 -0.01 -0.04 7.32 7.34 2otlR1 LYS 26 H -0.22 0.10 -0.02 -0.55 8.42 7.72 2otlR1 LYS 26 HA -0.46 0.12 0.42 -0.75 4.32 3.64 2otlR1 LYS 26 HB2 -0.38 -0.00 0.07 -0.04 1.87 1.52 2otlR1 LYS 26 HB3 -0.48 0.06 0.06 -0.04 1.79 1.39 2otlR1 LYS 26 HG2 -1.21 0.05 0.03 -0.04 1.46 0.29 2otlR1 LYS 26 HG3 -0.38 -0.09 0.08 -0.04 1.46 1.03 2otlR1 LYS 26 HD2 -0.32 0.02 0.03 -0.04 1.69 1.38 2otlR1 LYS 26 HD3 -0.70 0.02 0.02 -0.04 1.68 0.99 2otlR1 LYS 26 HE2 -0.47 0.01 0.00 -0.04 2.99 2.49 2otlR1 LYS 26 HE3 -0.22 -0.01 0.02 -0.04 2.99 2.73 2otlR1 HIS 27 H -0.19 0.04 -0.41 -0.55 8.41 7.30 2otlR1 HIS 27 HA -0.34 0.15 0.39 -0.75 4.63 4.07 2otlR1 HIS 27 HB2 -0.02 0.09 0.04 -0.04 3.26 3.33 2otlR1 HIS 27 HB3 -0.00 0.03 -0.02 -0.04 3.20 3.16 2otlR1 HIS 27 HD2 -0.27 0.04 -0.16 -0.04 6.97 6.53 2otlR1 HIS 27 HE1 0.08 0.06 0.02 -0.04 7.75 7.86 2otlR1 SER 28 H -0.00 0.25 -0.37 -0.55 8.46 7.79 2otlR1 SER 28 HA 0.01 0.06 0.38 -0.75 4.49 4.18 2otlR1 SER 28 HB2 0.10 0.15 0.17 -0.04 3.95 4.33 2otlR1 SER 28 HB3 0.32 -0.02 0.01 -0.04 3.93 4.20 2otlR1 LYS 29 H -0.29 0.47 -0.10 -0.55 8.42 7.94 2otlR1 LYS 29 HA -0.16 -0.01 0.35 -0.75 4.32 3.75 2otlR1 LYS 29 HB2 -0.24 0.05 0.08 -0.04 1.87 1.73 2otlR1 LYS 29 HB3 -0.23 0.02 0.06 -0.04 1.79 1.60 2otlR1 LYS 29 HG2 -0.71 -0.02 0.06 -0.04 1.46 0.74 2otlR1 LYS 29 HG3 -0.77 0.16 0.10 -0.04 1.46 0.91 2otlR1 LYS 29 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.49 2otlR1 LYS 29 HD3 -0.28 0.04 0.02 -0.04 1.68 1.42 2otlR1 LYS 29 HE2 -1.78 -0.02 -0.09 -0.04 2.99 1.06 2otlR1 LYS 29 HE3 -0.42 -0.09 -0.08 -0.04 2.99 2.36 2otlR1 ALA 30 H -0.22 0.28 -0.36 -0.55 8.40 7.56 2otlR1 ALA 30 HA -0.16 0.01 0.40 -0.75 4.34 3.84 2otlR1 ALA 30 HB3 -0.24 0.05 0.09 -0.04 1.41 1.28 2otlR1 ILE 31 H -0.21 0.39 -0.22 -0.55 8.25 7.66 2otlR1 ILE 31 HA -0.12 0.08 0.47 -0.75 4.18 3.85 2otlR1 ILE 31 HB -0.82 0.02 0.13 -0.04 1.89 1.18 2otlR1 ILE 31 HG12 -0.14 0.00 -0.05 -0.04 1.49 1.26 2otlR1 ILE 31 HG13 -0.15 0.18 0.01 -0.04 1.21 1.21 2otlR1 ILE 31 HG23 -0.68 -0.01 -0.18 -0.04 0.93 0.03 2otlR1 ILE 31 HD13 -0.19 -0.04 -0.26 -0.04 0.88 0.35 2otlR1 ALA 32 H -0.23 0.63 0.02 -0.55 8.40 8.27 2otlR1 ALA 32 HA 0.03 -0.02 0.26 -0.75 4.34 3.86 2otlR1 ALA 32 HB3 0.06 0.03 -0.00 -0.04 1.41 1.45 2otlR1 ARG 33 H -0.11 0.54 -0.08 -0.55 8.46 8.26 2otlR1 ARG 33 HA -0.08 -0.02 0.30 -0.75 4.34 3.78 2otlR1 ARG 33 HB2 -0.12 -0.05 0.14 -0.04 1.90 1.83 2otlR1 ARG 33 HB3 -0.13 0.09 0.15 -0.04 1.80 1.87 2otlR1 ARG 33 HG2 -0.13 0.08 -0.21 -0.04 1.67 1.37 2otlR1 ARG 33 HG3 -0.12 -0.04 0.02 -0.04 1.67 1.48 2otlR1 ARG 33 HD2 -0.18 0.02 0.00 -0.04 3.22 3.03 2otlR1 ARG 33 HD3 -0.21 -0.01 -0.04 -0.04 3.22 2.92 2otlR1 GLU 34 H -0.10 0.28 -0.38 -0.55 8.60 7.85 2otlR1 GLU 34 HA -0.13 0.03 0.46 -0.75 4.29 3.90 2otlR1 GLU 34 HB2 -0.07 0.01 0.18 -0.04 2.09 2.17 2otlR1 GLU 34 HB3 -0.06 0.04 0.22 -0.04 1.99 2.15 2otlR1 GLU 34 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 2otlR1 GLU 34 HG3 -0.49 -0.02 -0.19 -0.04 2.34 1.61 2otlR1 ILE 35 H -0.10 0.63 0.07 -0.55 8.25 8.31 2otlR1 ILE 35 HA -0.17 0.08 0.57 -0.75 4.18 3.90 2otlR1 ILE 35 HB 0.01 -0.12 0.07 -0.04 1.89 1.80 2otlR1 ILE 35 HG12 -0.04 0.22 -0.06 -0.04 1.49 1.56 2otlR1 ILE 35 HG13 0.02 0.07 -0.27 -0.04 1.21 0.99 2otlR1 ILE 35 HG23 0.03 -0.00 -0.01 -0.04 0.93 0.91 2otlR1 ILE 35 HD13 0.19 -0.05 -0.14 -0.04 0.88 0.83 2otlR1 LYS 36 H -0.06 0.44 -0.29 -0.55 8.42 7.95 2otlR1 LYS 36 HA -0.01 -0.05 0.44 -0.75 4.32 3.94 2otlR1 LYS 36 HB2 -0.03 -0.00 0.03 -0.04 1.87 1.83 2otlR1 LYS 36 HB3 -0.04 0.13 0.07 -0.04 1.79 1.90 2otlR1 LYS 36 HG2 -0.01 0.05 -0.21 -0.04 1.46 1.25 2otlR1 LYS 36 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.28 2otlR1 LYS 36 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2otlR1 LYS 36 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2otlR1 LYS 36 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2otlR1 LYS 36 HE3 0.07 0.15 -0.01 -0.04 2.99 3.16 2otlR1 GLY 37 H -0.01 0.52 0.26 -0.55 8.43 8.66 2otlR1 GLY 37 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 2otlR1 GLY 37 HA3 -0.03 0.11 0.64 -0.51 4.01 4.22 2otlR1 LYS 38 H -0.04 0.39 -0.61 -0.55 8.42 7.61 2otlR1 LYS 38 HA -0.03 0.05 0.49 -0.75 4.32 4.07 2otlR1 LYS 38 HB2 -0.03 0.18 0.04 -0.04 1.87 2.02 2otlR1 LYS 38 HB3 -0.03 -0.19 0.07 -0.04 1.79 1.61 2otlR1 LYS 38 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.25 2otlR1 LYS 38 HG3 -0.11 0.21 -0.08 -0.04 1.46 1.45 2otlR1 LYS 38 HD2 -0.19 -0.06 -0.04 -0.04 1.69 1.36 2otlR1 LYS 38 HD3 -0.10 -0.12 -0.13 -0.04 1.68 1.29 2otlR1 LYS 38 HE2 -0.20 -0.04 -0.02 -0.04 2.99 2.69 2otlR1 LYS 38 HE3 -0.34 0.31 -0.01 -0.04 2.99 2.91 2otlR1 THR 39 H -0.01 0.05 0.18 -0.55 8.28 7.96 2otlR1 THR 39 HA -0.00 0.29 0.61 -0.75 4.39 4.54 2otlR1 THR 39 HB 0.00 -0.04 0.17 -0.04 4.32 4.42 2otlR1 THR 39 HG23 0.01 -0.16 0.05 -0.04 1.22 1.09 2otlR1 ALA 40 H 0.01 0.78 0.22 -0.55 8.40 8.85 2otlR1 ALA 40 HA 0.03 0.01 0.35 -0.75 4.34 3.98 2otlR1 ALA 40 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 2otlR1 GLY 41 H 0.02 0.60 -0.04 -0.55 8.43 8.46 2otlR1 GLY 41 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 2otlR1 GLY 41 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 2otlR1 GLU 42 H 0.02 0.12 -0.17 -0.55 8.60 8.03 2otlR1 GLU 42 HA 0.04 0.04 0.40 -0.75 4.29 4.01 2otlR1 GLU 42 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 2otlR1 GLU 42 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 2otlR1 GLU 42 HG2 0.02 0.03 0.06 -0.04 2.34 2.40 2otlR1 GLU 42 HG3 0.01 -0.04 0.11 -0.04 2.34 2.38 2otlR1 ALA 43 H 0.04 0.70 -0.21 -0.55 8.40 8.38 2otlR1 ALA 43 HA 0.11 0.03 0.39 -0.75 4.34 4.12 2otlR1 ALA 43 HB3 0.07 0.05 0.01 -0.04 1.41 1.51 2otlR1 VAL 44 H 0.07 0.50 -0.13 -0.55 8.24 8.13 2otlR1 VAL 44 HA 0.07 -0.01 0.36 -0.75 4.13 3.80 2otlR1 VAL 44 HB 0.05 0.10 0.15 -0.04 2.12 2.38 2otlR1 VAL 44 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 2otlR1 VAL 44 HG23 0.05 0.09 -0.00 -0.04 0.95 1.05 2otlR1 ASP 45 H 0.06 0.54 -0.10 -0.55 8.40 8.35 2otlR1 ASP 45 HA 0.04 -0.01 0.29 -0.75 4.63 4.19 2otlR1 ASP 45 HB2 0.07 0.13 0.11 -0.04 2.71 2.97 2otlR1 ASP 45 HB3 0.05 -0.03 0.01 -0.04 2.70 2.68 2otlR1 TYR 46 H 0.17 0.52 -0.30 -0.55 8.29 8.12 2otlR1 TYR 46 HA 0.01 0.01 0.43 -0.75 4.56 4.26 2otlR1 TYR 46 HB2 0.00 0.06 0.09 -0.04 3.06 3.17 2otlR1 TYR 46 HB3 0.00 0.10 0.23 -0.04 2.98 3.27 2otlR1 TYR 46 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 2otlR1 TYR 46 HE2 -0.03 0.00 -0.10 -0.04 6.85 6.68 2otlR1 LEU 47 H 0.12 0.82 0.07 -0.55 8.37 8.83 2otlR1 LEU 47 HA -0.20 -0.02 0.27 -0.75 4.35 3.65 2otlR1 LEU 47 HB2 0.05 0.10 0.08 -0.04 1.64 1.82 2otlR1 LEU 47 HB3 0.03 -0.09 0.01 -0.04 1.64 1.54 2otlR1 LEU 47 HG 0.16 0.28 0.03 -0.04 1.64 2.06 2otlR1 LEU 47 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 2otlR1 LEU 47 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.84 2otlR1 GLU 48 H -0.01 0.57 -0.40 -0.55 8.60 8.22 2otlR1 GLU 48 HA -0.01 0.00 0.50 -0.75 4.29 4.02 2otlR1 GLU 48 HB2 0.00 0.13 0.08 -0.04 2.09 2.26 2otlR1 GLU 48 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 2otlR1 GLU 48 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 2otlR1 GLU 48 HG3 0.02 0.21 0.00 -0.04 2.34 2.53 2otlR1 ALA 49 H -0.07 0.56 -0.13 -0.55 8.40 8.21 2otlR1 ALA 49 HA -0.04 0.01 0.45 -0.75 4.34 4.00 2otlR1 ALA 49 HB3 -0.06 0.05 0.10 -0.04 1.41 1.47 2otlR1 VAL 50 H -0.22 0.52 -0.19 -0.55 8.24 7.81 2otlR1 VAL 50 HA -0.02 0.30 0.52 -0.75 4.13 4.18 2otlR1 VAL 50 HB -0.18 0.09 0.09 -0.04 2.12 2.08 2otlR1 VAL 50 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 2otlR1 VAL 50 HG23 -0.65 0.10 -0.18 -0.04 0.95 0.18 2otlR1 ILE 51 H -0.06 0.57 -0.14 -0.55 8.25 8.08 2otlR1 ILE 51 HA -0.00 -0.06 0.31 -0.75 4.18 3.67 2otlR1 ILE 51 HB -0.02 0.12 0.20 -0.04 1.89 2.15 2otlR1 ILE 51 HG12 0.01 -0.12 0.10 -0.04 1.49 1.44 2otlR1 ILE 51 HG13 -0.01 0.17 0.08 -0.04 1.21 1.41 2otlR1 ILE 51 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 2otlR1 ILE 51 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.70 2otlR1 GLU 52 H -0.04 0.41 -0.36 -0.55 8.60 8.06 2otlR1 GLU 52 HA -0.05 0.00 0.38 -0.75 4.29 3.87 2otlR1 GLU 52 HB2 -0.03 0.10 0.13 -0.04 2.09 2.24 2otlR1 GLU 52 HB3 -0.04 -0.00 0.10 -0.04 1.99 2.00 2otlR1 GLU 52 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2otlR1 GLU 52 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.23 2otlR1 GLY 53 H -0.06 0.28 -0.54 -0.55 8.43 7.56 2otlR1 GLY 53 HA2 -0.46 0.04 0.25 -0.51 4.01 3.33 2otlR1 GLY 53 HA3 -0.37 0.07 0.66 -0.51 4.01 3.86 2otlR1 ASP 54 H -0.03 0.69 0.15 -0.55 8.40 8.66 2otlR1 ASP 54 HA -0.01 0.17 0.81 -0.75 4.63 4.84 2otlR1 ASP 54 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2otlR1 ASP 54 HB3 0.00 -0.04 0.03 -0.04 2.70 2.64 2otlR1 GLN 55 H 0.05 0.24 -0.18 -0.55 8.47 8.04 2otlR1 GLN 55 HA 0.07 0.23 0.83 -0.75 4.36 4.74 2otlR1 GLN 55 HB2 -0.09 -0.13 -0.18 -0.04 2.15 1.71 2otlR1 GLN 55 HB3 -0.26 -0.00 -0.17 -0.04 2.02 1.55 2otlR1 GLN 55 HG2 0.19 -0.05 -0.06 -0.04 2.40 2.43 2otlR1 GLN 55 HG3 0.18 0.10 -0.02 -0.04 2.39 2.61 2otlR1 GLN 55 HE21 0.06 -0.03 0.01 -0.04 6.97 6.96 2otlR1 GLN 55 HE22 0.08 0.03 0.05 -0.04 7.69 7.82 2otlR1 PRO 56 HA -0.57 0.21 0.61 -0.51 4.44 4.18 2otlR1 PRO 56 HB2 -0.29 -0.01 -0.26 -0.04 2.28 1.68 2otlR1 PRO 56 HB3 -0.40 0.02 -0.19 -0.04 2.02 1.41 2otlR1 PRO 56 HG2 -0.02 0.06 -0.18 -0.04 2.03 1.85 2otlR1 PRO 56 HG3 -0.02 -0.09 -0.20 -0.04 2.03 1.68 2otlR1 PRO 56 HD2 0.06 0.13 0.09 -0.04 3.68 3.92 2otlR1 PRO 56 HD3 0.10 0.18 -0.15 -0.04 3.65 3.73 2otlR1 VAL 57 H -0.31 0.76 0.28 -0.55 8.24 8.42 2otlR1 VAL 57 HA 0.13 0.21 0.74 -0.75 4.13 4.45 2otlR1 VAL 57 HB 0.09 -0.14 0.07 -0.04 2.12 2.10 2otlR1 VAL 57 HG13 0.14 0.03 -0.24 -0.04 0.97 0.85 2otlR1 VAL 57 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2otlR1 PRO 58 HA 0.16 0.20 0.46 -0.51 4.44 4.74 2otlR1 PRO 58 HB2 -0.05 -0.04 0.06 -0.04 2.28 2.21 2otlR1 PRO 58 HB3 0.05 0.03 -0.02 -0.04 2.02 2.03 2otlR1 PRO 58 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 2otlR1 PRO 58 HG3 0.07 0.05 -0.01 -0.04 2.03 2.09 2otlR1 PRO 58 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 2otlR1 PRO 58 HD3 0.10 0.35 0.25 -0.04 3.65 4.31 2otlR1 PHE 59 H 0.35 0.66 0.09 -0.55 8.34 8.89 2otlR1 PHE 59 HA -0.03 0.05 0.72 -0.75 4.62 4.61 2otlR1 PHE 59 HB2 0.11 0.01 -0.14 -0.04 3.15 3.09 2otlR1 PHE 59 HB3 0.10 -0.03 -0.25 -0.04 3.06 2.84 2otlR1 PHE 59 HD2 0.01 0.15 -0.42 -0.04 7.28 6.98 2otlR1 PHE 59 HE2 -0.05 0.00 -0.09 -0.04 7.38 7.20 2otlR1 PHE 59 HZ -0.49 -0.10 -0.06 -0.04 7.32 6.63 2otlR1 LYS 60 H -0.21 0.21 -0.11 -0.55 8.42 7.77 2otlR1 LYS 60 HA -0.51 0.21 0.77 -0.75 4.32 4.03 2otlR1 LYS 60 HB2 -0.54 -0.00 -0.03 -0.04 1.87 1.26 2otlR1 LYS 60 HB3 -1.20 0.04 0.04 -0.04 1.79 0.63 2otlR1 LYS 60 HG2 -1.95 -0.00 -0.20 -0.04 1.46 -0.73 2otlR1 LYS 60 HG3 -0.52 0.02 -0.24 -0.04 1.46 0.67 2otlR1 LYS 60 HD2 -0.41 0.06 -0.08 -0.04 1.69 1.22 2otlR1 LYS 60 HD3 -0.46 0.01 -0.05 -0.04 1.68 1.13 2otlR1 LYS 60 HE2 -0.98 -0.04 -0.02 -0.04 2.99 1.91 2otlR1 LYS 60 HE3 -1.14 -0.01 -0.06 -0.04 2.99 1.74 2otlR1 GLN 61 H -0.22 -0.05 -0.06 -0.55 8.47 7.59 2otlR1 GLN 61 HA -0.18 0.33 1.06 -0.75 4.36 4.81 2otlR1 GLN 61 HB2 -0.31 0.05 -0.02 -0.04 2.15 1.82 2otlR1 GLN 61 HB3 -0.61 -0.07 0.09 -0.04 2.02 1.39 2otlR1 GLN 61 HG2 -0.54 -0.03 -0.12 -0.04 2.40 1.67 2otlR1 GLN 61 HG3 -0.24 0.06 0.06 -0.04 2.39 2.24 2otlR1 GLN 61 HE21 -0.15 0.01 -0.01 -0.04 6.97 6.79 2otlR1 GLN 61 HE22 -0.23 0.01 -0.02 -0.04 7.69 7.41 2otlR1 HIS 62 H -0.22 0.05 -0.01 -0.55 8.41 7.68 2otlR1 HIS 62 HA -0.00 0.16 0.64 -0.75 4.63 4.67 2otlR1 HIS 62 HB2 -0.22 0.01 0.16 -0.04 3.26 3.17 2otlR1 HIS 62 HB3 -0.07 0.03 0.11 -0.04 3.20 3.23 2otlR1 HIS 62 HD2 -0.27 0.08 0.09 -0.04 6.97 6.82 2otlR1 HIS 62 HE1 -0.06 0.06 -0.04 -0.04 7.75 7.67 2otlR1 ASN 63 H 0.13 0.38 -0.32 -0.55 8.53 8.17 2otlR1 ASN 63 HA 0.31 0.18 0.65 -0.75 4.76 5.14 2otlR1 ASN 63 HB2 0.27 -0.02 0.06 -0.04 2.88 3.15 2otlR1 ASN 63 HB3 0.38 0.32 -0.22 -0.04 2.79 3.22 2otlR1 ASN 63 HD21 0.37 0.02 -0.07 -0.04 7.03 7.31 2otlR1 ASN 63 HD22 0.51 -0.02 -0.02 -0.04 7.74 8.16 2otlR1 SER 64 H 0.13 0.06 -0.09 -0.55 8.46 8.01 2otlR1 SER 64 HA 0.08 0.03 0.42 -0.75 4.49 4.27 2otlR1 SER 64 HB2 0.06 0.05 0.03 -0.04 3.95 4.04 2otlR1 SER 64 HB3 0.07 0.02 0.10 -0.04 3.93 4.09 2otlR1 GLY 65 H 0.05 0.14 0.21 -0.55 8.43 8.29 2otlR1 GLY 65 HA2 0.02 -0.01 0.31 -0.51 4.01 3.83 2otlR1 GLY 65 HA3 0.04 0.07 0.40 -0.51 4.01 4.02 2otlR1 VAL 66 H 0.09 0.53 -0.35 -0.55 8.24 7.97 2otlR1 VAL 66 HA 0.04 0.03 0.54 -0.75 4.13 3.98 2otlR1 VAL 66 HB 0.14 0.03 0.08 -0.04 2.12 2.32 2otlR1 VAL 66 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.76 2otlR1 VAL 66 HG23 0.19 -0.00 -0.16 -0.04 0.95 0.93 2otlR1 GLY 67 H -0.00 0.09 0.21 -0.55 8.43 8.18 2otlR1 GLY 67 HA2 -0.07 0.02 0.46 -0.51 4.01 3.91 2otlR1 GLY 67 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 2otlR1 HIS 68 H -0.06 0.04 0.15 -0.55 8.41 7.99 2otlR1 HIS 68 HA -0.08 0.21 0.35 -0.75 4.63 4.35 2otlR1 HIS 68 HB2 -0.06 -0.06 0.09 -0.04 3.26 3.19 2otlR1 HIS 68 HB3 -0.08 0.08 0.01 -0.04 3.20 3.16 2otlR1 HIS 68 HD2 -0.11 0.10 -0.30 -0.04 6.97 6.62 2otlR1 HIS 68 HE1 -0.13 -0.01 -0.02 -0.04 7.75 7.54 2otlR1 LYS 69 H -0.02 0.88 0.33 -0.55 8.42 9.04 2otlR1 LYS 69 HA 0.02 0.09 0.85 -0.75 4.32 4.52 2otlR1 LYS 69 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 2otlR1 LYS 69 HB3 -0.03 -0.07 -0.08 -0.04 1.79 1.58 2otlR1 LYS 69 HG2 -0.07 0.07 -0.17 -0.04 1.46 1.25 2otlR1 LYS 69 HG3 -0.21 -0.10 -0.20 -0.04 1.46 0.90 2otlR1 LYS 69 HD2 0.02 -0.06 -0.10 -0.04 1.69 1.51 2otlR1 LYS 69 HD3 0.02 0.10 -0.06 -0.04 1.68 1.69 2otlR1 LYS 69 HE2 -0.23 0.07 -0.06 -0.04 2.99 2.72 2otlR1 LYS 69 HE3 0.13 -0.08 -0.05 -0.04 2.99 2.95 2otlR1 SER 70 H 0.02 0.15 0.08 -0.55 8.46 8.16 2otlR1 SER 70 HA -0.00 0.11 0.37 -0.75 4.49 4.22 2otlR1 SER 70 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2otlR1 SER 70 HB3 0.01 -0.01 0.10 -0.04 3.93 4.00 2otlR1 LYS 71 H 0.02 0.04 -0.15 -0.55 8.42 7.78 2otlR1 LYS 71 HA 0.02 0.06 0.27 -0.75 4.32 3.91 2otlR1 LYS 71 HB2 0.04 -0.03 -0.02 -0.04 1.87 1.82 2otlR1 LYS 71 HB3 0.04 0.03 0.05 -0.04 1.79 1.87 2otlR1 LYS 71 HG2 0.03 -0.01 0.03 -0.04 1.46 1.48 2otlR1 LYS 71 HG3 0.03 -0.09 0.02 -0.04 1.46 1.38 2otlR1 LYS 71 HD2 0.07 -0.00 0.00 -0.04 1.69 1.71 2otlR1 LYS 71 HD3 0.05 0.04 0.09 -0.04 1.68 1.83 2otlR1 LYS 71 HE2 0.03 -0.06 0.03 -0.04 2.99 2.94 2otlR1 LYS 71 HE3 0.03 -0.09 0.02 -0.04 2.99 2.91 2otlR1 VAL 72 H 0.01 0.32 -0.68 -0.55 8.24 7.33 2otlR1 VAL 72 HA 0.04 0.04 0.57 -0.75 4.13 4.03 2otlR1 VAL 72 HB 0.01 0.23 -0.08 -0.04 2.12 2.23 2otlR1 VAL 72 HG13 0.18 -0.04 -0.45 -0.04 0.97 0.62 2otlR1 VAL 72 HG23 0.02 -0.02 -0.34 -0.04 0.95 0.57 2otlR1 ASP 73 H 0.04 0.16 0.19 -0.55 8.40 8.24 2otlR1 ASP 73 HA 0.02 0.15 0.81 -0.75 4.63 4.86 2otlR1 ASP 73 HB2 0.02 0.09 0.06 -0.04 2.71 2.83 2otlR1 ASP 73 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 2otlR1 GLY 74 H 0.03 0.19 0.15 -0.55 8.43 8.25 2otlR1 GLY 74 HA2 0.06 -0.02 0.36 -0.51 4.01 3.90 2otlR1 GLY 74 HA3 0.08 0.10 0.46 -0.51 4.01 4.14 2otlR1 TRP 75 H 0.15 0.22 -0.84 -0.55 7.97 6.96 2otlR1 TRP 75 HA -0.07 0.12 0.66 -0.75 4.62 4.58 2otlR1 TRP 75 HB2 -0.04 0.06 -0.26 -0.04 3.23 2.95 2otlR1 TRP 75 HB3 -0.05 0.04 -0.22 -0.04 3.23 2.96 2otlR1 TRP 75 HD1 -0.03 0.29 -0.08 -0.04 7.22 7.36 2otlR1 TRP 75 HE1 0.02 0.40 0.04 -0.04 10.20 10.62 2otlR1 TRP 75 HE3 -0.04 0.19 0.12 -0.04 7.59 7.81 2otlR1 TRP 75 HZ2 -0.01 0.03 0.07 -0.04 7.44 7.48 2otlR1 TRP 75 HZ3 -0.03 -0.00 0.04 -0.04 7.13 7.10 2otlR1 TRP 75 HH2 -0.02 -0.01 0.05 -0.04 7.19 7.17 2otlR1 ASP 76 H -1.60 0.02 0.10 -0.55 8.40 6.37 2otlR1 ASP 76 HA -0.34 0.35 1.04 -0.75 4.63 4.93 2otlR1 ASP 76 HB2 -1.66 -0.04 -0.03 -0.04 2.71 0.95 2otlR1 ASP 76 HB3 -0.73 0.05 -0.11 -0.04 2.70 1.87 2otlR1 ALA 77 H -0.58 0.02 0.13 -0.55 8.40 7.43 2otlR1 ALA 77 HA 0.02 0.26 0.60 -0.75 4.34 4.47 2otlR1 ALA 77 HB3 0.19 0.04 0.03 -0.04 1.41 1.63 2otlR1 GLY 78 H -0.11 0.50 0.19 -0.55 8.43 8.47 2otlR1 GLY 78 HA2 -0.26 0.06 0.57 -0.51 4.01 3.87 2otlR1 GLY 78 HA3 -0.18 0.04 0.07 -0.51 4.01 3.43 2otlR1 ARG 79 H -0.88 0.47 0.22 -0.55 8.46 7.72 2otlR1 ARG 79 HA -0.63 0.23 0.64 -0.75 4.34 3.82 2otlR1 ARG 79 HB2 -1.43 -0.03 -0.01 -0.04 1.90 0.39 2otlR1 ARG 79 HB3 -0.37 -0.18 0.14 -0.04 1.80 1.35 2otlR1 ARG 79 HG2 -0.29 0.15 0.12 -0.04 1.67 1.60 2otlR1 ARG 79 HG3 -0.66 -0.03 -0.37 -0.04 1.67 0.57 2otlR1 ARG 79 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.07 2otlR1 ARG 79 HD3 -0.07 -0.04 0.00 -0.04 3.22 3.07 2otlR1 TYR 80 H -0.10 0.13 0.05 -0.55 8.29 7.83 2otlR1 TYR 80 HA -0.12 0.25 0.91 -0.75 4.56 4.84 2otlR1 TYR 80 HB2 -0.08 -0.07 0.20 -0.04 3.06 3.07 2otlR1 TYR 80 HB3 -0.09 0.29 0.10 -0.04 2.98 3.25 2otlR1 TYR 80 HD2 -0.10 0.06 -0.05 -0.04 7.15 7.02 2otlR1 TYR 80 HE2 -0.07 -0.01 -0.42 -0.04 6.85 6.31 2otlR1 PRO 81 HA -0.06 -0.00 0.37 -0.51 4.44 4.24 2otlR1 PRO 81 HB2 -0.02 0.02 0.13 -0.04 2.28 2.37 2otlR1 PRO 81 HB3 -0.15 -0.09 0.06 -0.04 2.02 1.81 2otlR1 PRO 81 HG2 0.10 0.12 -0.02 -0.04 2.03 2.20 2otlR1 PRO 81 HG3 -0.05 0.01 -0.02 -0.04 2.03 1.92 2otlR1 PRO 81 HD2 -0.04 0.17 -0.01 -0.04 3.68 3.76 2otlR1 PRO 81 HD3 -0.15 0.18 -0.59 -0.04 3.65 3.05 2otlR1 GLU 82 H 0.04 0.32 0.39 -0.55 8.60 8.80 2otlR1 GLU 82 HA 0.03 0.14 0.44 -0.75 4.29 4.15 2otlR1 GLU 82 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 2otlR1 GLU 82 HB3 0.02 0.23 0.14 -0.04 1.99 2.35 2otlR1 GLU 82 HG2 0.03 0.12 0.13 -0.04 2.34 2.57 2otlR1 GLU 82 HG3 0.05 -0.24 0.17 -0.04 2.34 2.28 2otlR1 LYS 83 H 0.08 0.08 -0.01 -0.55 8.42 8.02 2otlR1 LYS 83 HA 0.06 0.19 0.51 -0.75 4.32 4.33 2otlR1 LYS 83 HB2 0.07 0.07 0.13 -0.04 1.87 2.10 2otlR1 LYS 83 HB3 0.11 -0.13 0.14 -0.04 1.79 1.87 2otlR1 LYS 83 HG2 0.07 -0.02 -0.13 -0.04 1.46 1.34 2otlR1 LYS 83 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 2otlR1 LYS 83 HD2 0.05 0.02 0.04 -0.04 1.69 1.76 2otlR1 LYS 83 HD3 0.06 -0.12 0.06 -0.04 1.68 1.64 2otlR1 LYS 83 HE2 0.04 0.19 0.11 -0.04 2.99 3.28 2otlR1 LYS 83 HE3 0.04 -0.01 0.04 -0.04 2.99 3.01 2otlR1 ALA 84 H 0.14 0.06 -0.12 -0.55 8.40 7.94 2otlR1 ALA 84 HA 0.18 0.09 0.33 -0.75 4.34 4.19 2otlR1 ALA 84 HB3 0.18 0.02 -0.05 -0.04 1.41 1.52 2otlR1 SER 85 H 0.08 0.24 -0.57 -0.55 8.46 7.66 2otlR1 SER 85 HA 0.07 0.06 0.50 -0.75 4.49 4.37 2otlR1 SER 85 HB2 0.03 0.05 0.12 -0.04 3.95 4.10 2otlR1 SER 85 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 2otlR1 LYS 86 H 0.08 0.51 -0.12 -0.55 8.42 8.33 2otlR1 LYS 86 HA 0.06 0.05 0.45 -0.75 4.32 4.13 2otlR1 LYS 86 HB2 0.06 0.12 0.19 -0.04 1.87 2.20 2otlR1 LYS 86 HB3 0.04 -0.05 0.05 -0.04 1.79 1.80 2otlR1 LYS 86 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 2otlR1 LYS 86 HG3 0.04 0.27 0.18 -0.04 1.46 1.92 2otlR1 LYS 86 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 2otlR1 LYS 86 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 2otlR1 LYS 86 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 2otlR1 LYS 86 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2otlR1 ALA 87 H 0.14 0.30 -0.47 -0.55 8.40 7.81 2otlR1 ALA 87 HA 0.04 0.08 0.51 -0.75 4.34 4.22 2otlR1 ALA 87 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 2otlR1 PHE 88 H 0.35 0.37 -0.25 -0.55 8.34 8.27 2otlR1 PHE 88 HA 0.03 0.03 0.45 -0.75 4.62 4.38 2otlR1 PHE 88 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 2otlR1 PHE 88 HB3 0.04 -0.00 -0.07 -0.04 3.06 2.99 2otlR1 PHE 88 HD2 0.03 0.24 -0.02 -0.04 7.28 7.49 2otlR1 PHE 88 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.20 2otlR1 PHE 88 HZ -0.00 -0.05 -0.09 -0.04 7.32 7.14 2otlR1 LEU 89 H 0.14 0.41 -0.41 -0.55 8.37 7.96 2otlR1 LEU 89 HA 0.09 0.04 0.42 -0.75 4.35 4.15 2otlR1 LEU 89 HB2 0.06 0.15 0.13 -0.04 1.64 1.94 2otlR1 LEU 89 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.61 2otlR1 LEU 89 HG 0.09 0.16 -0.03 -0.04 1.64 1.81 2otlR1 LEU 89 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2otlR1 LEU 89 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 2otlR1 ASP 90 H 0.04 0.30 -0.40 -0.55 8.40 7.80 2otlR1 ASP 90 HA 0.02 0.05 0.46 -0.75 4.63 4.41 2otlR1 ASP 90 HB2 -0.00 0.18 0.17 -0.04 2.71 3.02 2otlR1 ASP 90 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 2otlR1 LEU 91 H -0.02 0.38 -0.29 -0.55 8.37 7.88 2otlR1 LEU 91 HA -0.04 0.04 0.31 -0.75 4.35 3.91 2otlR1 LEU 91 HB2 -0.18 0.02 0.00 -0.04 1.64 1.43 2otlR1 LEU 91 HB3 -0.13 0.16 0.07 -0.04 1.64 1.69 2otlR1 LEU 91 HG -0.05 -0.02 -0.29 -0.04 1.64 1.23 2otlR1 LEU 91 HD13 -0.07 0.01 -0.33 -0.04 0.93 0.50 2otlR1 LEU 91 HD23 -0.30 -0.00 -0.24 -0.04 0.89 0.30 2otlR1 LEU 92 H 0.04 0.38 -0.44 -0.55 8.37 7.80 2otlR1 LEU 92 HA 0.03 0.05 0.50 -0.75 4.35 4.17 2otlR1 LEU 92 HB2 0.07 0.08 0.10 -0.04 1.64 1.85 2otlR1 LEU 92 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.55 2otlR1 LEU 92 HG 0.10 0.07 -0.09 -0.04 1.64 1.68 2otlR1 LEU 92 HD13 0.12 -0.00 -0.18 -0.04 0.93 0.82 2otlR1 LEU 92 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2otlR1 GLU 93 H 0.03 0.55 -0.18 -0.55 8.60 8.45 2otlR1 GLU 93 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 2otlR1 GLU 93 HB2 0.03 0.06 0.13 -0.04 2.09 2.26 2otlR1 GLU 93 HB3 0.02 0.09 0.22 -0.04 1.99 2.28 2otlR1 GLU 93 HG2 0.01 -0.00 -0.20 -0.04 2.34 2.11 2otlR1 GLU 93 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 2otlR1 ASN 94 H 0.01 0.52 -0.27 -0.55 8.53 8.24 2otlR1 ASN 94 HA 0.02 0.03 0.44 -0.75 4.76 4.49 2otlR1 ASN 94 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 2otlR1 ASN 94 HB3 0.01 0.06 0.12 -0.04 2.79 2.94 2otlR1 ASN 94 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2otlR1 ASN 94 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 2otlR1 ALA 95 H 0.02 0.46 -0.22 -0.55 8.40 8.11 2otlR1 ALA 95 HA 0.03 0.13 0.30 -0.75 4.34 4.05 2otlR1 ALA 95 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 2otlR1 VAL 96 H 0.03 0.72 -0.18 -0.55 8.24 8.26 2otlR1 VAL 96 HA 0.03 -0.02 0.39 -0.75 4.13 3.78 2otlR1 VAL 96 HB 0.03 0.16 0.02 -0.04 2.12 2.29 2otlR1 VAL 96 HG13 0.04 -0.07 -0.11 -0.04 0.97 0.78 2otlR1 VAL 96 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 2otlR1 GLY 97 H 0.03 0.37 -0.46 -0.55 8.43 7.83 2otlR1 GLY 97 HA2 0.05 -0.01 0.50 -0.51 4.01 4.04 2otlR1 GLY 97 HA3 0.03 0.11 0.36 -0.51 4.01 4.01 2otlR1 ASN 98 H 0.05 0.77 0.09 -0.55 8.53 8.89 2otlR1 ASN 98 HA 0.10 -0.00 0.36 -0.75 4.76 4.46 2otlR1 ASN 98 HB2 0.05 0.11 0.18 -0.04 2.88 3.19 2otlR1 ASN 98 HB3 0.08 -0.06 0.08 -0.04 2.79 2.84 2otlR1 ASN 98 HD21 0.04 -0.13 0.05 -0.04 7.03 6.95 2otlR1 ASN 98 HD22 0.05 0.31 0.17 -0.04 7.74 8.23 2otlR1 ALA 99 H 0.08 0.40 -0.45 -0.55 8.40 7.88 2otlR1 ALA 99 HA 0.26 0.08 0.39 -0.75 4.34 4.32 2otlR1 ALA 99 HB3 0.06 0.00 -0.01 -0.04 1.41 1.43 2otlR1 ASP 100 H 0.11 0.54 -0.08 -0.55 8.40 8.41 2otlR1 ASP 100 HA 0.10 0.17 0.52 -0.75 4.63 4.67 2otlR1 ASP 100 HB2 0.08 0.14 0.26 -0.04 2.71 3.15 2otlR1 ASP 100 HB3 0.07 -0.03 0.07 -0.04 2.70 2.77 2otlR1 HIS 101 H 0.18 0.56 -0.08 -0.55 8.41 8.53 2otlR1 HIS 101 HA 0.01 0.00 0.36 -0.75 4.63 4.25 2otlR1 HIS 101 HB2 0.02 -0.03 0.10 -0.04 3.26 3.32 2otlR1 HIS 101 HB3 0.03 0.14 0.07 -0.04 3.20 3.40 2otlR1 HIS 101 HD2 0.02 0.02 -0.02 -0.04 6.97 6.94 2otlR1 HIS 101 HE1 0.00 -0.03 0.04 -0.04 7.75 7.71 2otlR1 GLN 102 H 0.09 0.20 -0.91 -0.55 8.47 7.30 2otlR1 GLN 102 HA -0.14 0.13 0.87 -0.75 4.36 4.46 2otlR1 GLN 102 HB2 0.22 0.07 0.11 -0.04 2.15 2.51 2otlR1 GLN 102 HB3 -0.10 -0.04 0.15 -0.04 2.02 1.99 2otlR1 GLN 102 HG2 0.04 -0.06 0.03 -0.04 2.40 2.36 2otlR1 GLN 102 HG3 0.12 0.17 -0.02 -0.04 2.39 2.62 2otlR1 GLN 102 HE21 0.10 -0.12 0.04 -0.04 6.97 6.95 2otlR1 GLN 102 HE22 0.12 0.04 -0.02 -0.04 7.69 7.80 2otlR1 GLY 103 H -0.05 0.62 -0.04 -0.55 8.43 8.42 2otlR1 GLY 103 HA2 -0.08 -0.01 0.36 -0.51 4.01 3.77 2otlR1 GLY 103 HA3 -0.20 0.10 0.71 -0.51 4.01 4.10 2otlR1 PHE 104 H 0.05 0.40 -0.02 -0.55 8.34 8.23 2otlR1 PHE 104 HA 0.00 0.14 0.55 -0.75 4.62 4.55 2otlR1 PHE 104 HB2 0.01 0.04 -0.20 -0.04 3.15 2.96 2otlR1 PHE 104 HB3 0.01 -0.16 -0.13 -0.04 3.06 2.74 2otlR1 PHE 104 HD2 0.00 0.00 -0.04 -0.04 7.28 7.21 2otlR1 PHE 104 HE2 -0.01 0.08 -0.03 -0.04 7.38 7.38 2otlR1 PHE 104 HZ -0.01 -0.02 -0.44 -0.04 7.32 6.81 2otlR1 ASP 105 H 0.21 0.20 -0.03 -0.55 8.40 8.23 2otlR1 ASP 105 HA 0.08 0.18 0.71 -0.75 4.63 4.85 2otlR1 ASP 105 HB2 0.07 0.11 0.04 -0.04 2.71 2.88 2otlR1 ASP 105 HB3 0.06 -0.01 0.17 -0.04 2.70 2.89 2otlR1 GLY 106 H 0.09 0.34 -0.19 -0.55 8.43 8.12 2otlR1 GLY 106 HA2 0.03 0.06 0.26 -0.51 4.01 3.85 2otlR1 GLY 106 HA3 0.05 0.13 0.33 -0.51 4.01 4.01 2otlR1 GLU 107 H 0.03 0.13 -0.11 -0.55 8.60 8.10 2otlR1 GLU 107 HA 0.02 0.02 0.34 -0.75 4.29 3.91 2otlR1 GLU 107 HB2 0.03 0.02 0.04 -0.04 2.09 2.14 2otlR1 GLU 107 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2otlR1 GLU 107 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 2otlR1 GLU 107 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2otlR1 ALA 108 H 0.03 0.22 -0.25 -0.55 8.40 7.84 2otlR1 ALA 108 HA 0.01 0.05 0.63 -0.75 4.34 4.28 2otlR1 ALA 108 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2otlR1 MET 109 H -0.00 0.37 -0.28 -0.55 8.47 8.01 2otlR1 MET 109 HA -0.03 0.11 0.61 -0.75 4.52 4.46 2otlR1 MET 109 HB2 -0.05 0.14 0.08 -0.04 2.15 2.27 2otlR1 MET 109 HB3 -0.08 -0.06 -0.12 -0.04 2.03 1.73 2otlR1 MET 109 HG2 -0.14 0.12 -0.38 -0.04 2.63 2.20 2otlR1 MET 109 HG3 -0.06 -0.04 -0.17 -0.04 2.56 2.24 2otlR1 MET 109 HE3 -0.03 0.00 -0.37 -0.04 2.10 1.65 2otlR1 THR 110 H -0.03 0.45 0.31 -0.55 8.28 8.46 2otlR1 THR 110 HA -0.01 0.14 0.62 -0.75 4.39 4.39 2otlR1 THR 110 HB -0.02 -0.06 0.03 -0.04 4.32 4.24 2otlR1 THR 110 HG23 -0.01 0.05 -0.23 -0.04 1.22 0.99 2otlR1 ILE 111 H -0.00 0.79 0.17 -0.55 8.25 8.66 2otlR1 ILE 111 HA 0.01 0.06 0.51 -0.75 4.18 4.00 2otlR1 ILE 111 HB 0.00 -0.01 0.24 -0.04 1.89 2.08 2otlR1 ILE 111 HG12 0.02 -0.07 -0.11 -0.04 1.49 1.29 2otlR1 ILE 111 HG13 0.01 0.08 -0.12 -0.04 1.21 1.14 2otlR1 ILE 111 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 2otlR1 ILE 111 HD13 0.04 0.02 -0.15 -0.04 0.88 0.75 2otlR1 LYS 112 H 0.01 0.49 0.46 -0.55 8.42 8.84 2otlR1 LYS 112 HA 0.02 0.05 0.50 -0.75 4.32 4.14 2otlR1 LYS 112 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 2otlR1 LYS 112 HB3 0.04 0.05 0.01 -0.04 1.79 1.84 2otlR1 LYS 112 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 2otlR1 LYS 112 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2otlR1 LYS 112 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.58 2otlR1 LYS 112 HD3 0.02 -0.01 -0.14 -0.04 1.68 1.50 2otlR1 LYS 112 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2otlR1 LYS 112 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2otlR1 HIS 113 H 0.10 0.37 0.12 -0.55 8.41 8.45 2otlR1 HIS 113 HA 0.03 0.15 0.53 -0.75 4.63 4.58 2otlR1 HIS 113 HB2 0.03 0.13 -0.20 -0.04 3.26 3.18 2otlR1 HIS 113 HB3 0.05 -0.07 -0.04 -0.04 3.20 3.10 2otlR1 HIS 113 HD2 0.12 -0.05 -0.23 -0.04 6.97 6.76 2otlR1 HIS 113 HE1 0.07 0.02 -0.11 -0.04 7.75 7.69 2otlR1 VAL 114 H -0.31 0.31 0.03 -0.55 8.24 7.73 2otlR1 VAL 114 HA -0.16 0.38 0.72 -0.75 4.13 4.32 2otlR1 VAL 114 HB 0.01 0.02 -0.10 -0.04 2.12 2.01 2otlR1 VAL 114 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 2otlR1 VAL 114 HG23 0.15 -0.01 -0.11 -0.04 0.95 0.94 2otlR1 ALA 115 H -0.12 0.51 0.24 -0.55 8.40 8.48 2otlR1 ALA 115 HA -0.07 0.10 0.72 -0.75 4.34 4.33 2otlR1 ALA 115 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27 2otlR1 ALA 116 H -0.05 0.15 0.16 -0.55 8.40 8.11 2otlR1 ALA 116 HA 0.11 0.25 0.95 -0.75 4.34 4.90 2otlR1 ALA 116 HB3 0.20 -0.01 0.01 -0.04 1.41 1.57 2otlR1 HIS 117 H 0.19 0.67 0.36 -0.55 8.41 9.08 2otlR1 HIS 117 HA 0.11 0.14 0.78 -0.75 4.63 4.91 2otlR1 HIS 117 HB2 -0.04 -0.09 0.04 -0.04 3.26 3.13 2otlR1 HIS 117 HB3 -0.05 0.07 -0.05 -0.04 3.20 3.13 2otlR1 HIS 117 HD2 0.00 -0.01 -0.34 -0.04 6.97 6.58 2otlR1 HIS 117 HE1 0.07 0.02 -0.05 -0.04 7.75 7.74 2otlR1 LYS 118 H -0.61 0.19 0.14 -0.55 8.42 7.59 2otlR1 LYS 118 HA -0.52 0.13 0.87 -0.75 4.32 4.05 2otlR1 LYS 118 HB2 -2.00 -0.07 0.13 -0.04 1.87 -0.11 2otlR1 LYS 118 HB3 -0.58 0.04 0.22 -0.04 1.79 1.43 2otlR1 LYS 118 HG2 -0.26 0.01 -0.09 -0.04 1.46 1.08 2otlR1 LYS 118 HG3 -0.35 0.04 0.13 -0.04 1.46 1.23 2otlR1 LYS 118 HD2 -0.22 -0.09 0.04 -0.04 1.69 1.37 2otlR1 LYS 118 HD3 -0.19 0.03 0.01 -0.04 1.68 1.49 2otlR1 LYS 118 HE2 -0.11 0.03 -0.10 -0.04 2.99 2.78 2otlR1 LYS 118 HE3 -0.11 -0.04 0.03 -0.04 2.99 2.83 2otlR1 VAL 119 H -0.16 0.45 0.43 -0.55 8.24 8.41 2otlR1 VAL 119 HA -0.09 0.15 0.63 -0.75 4.13 4.07 2otlR1 VAL 119 HB -0.07 -0.01 -0.04 -0.04 2.12 1.96 2otlR1 VAL 119 HG13 -0.06 0.01 0.04 -0.04 0.97 0.93 2otlR1 VAL 119 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 2otlR1 GLY 120 H -0.13 0.21 0.15 -0.55 8.43 8.12 2otlR1 GLY 120 HA2 -0.07 0.05 0.25 -0.51 4.01 3.73 2otlR1 GLY 120 HA3 -0.06 0.18 0.64 -0.51 4.01 4.26 2otlR1 GLU 121 H -0.04 0.26 0.15 -0.55 8.60 8.43 2otlR1 GLU 121 HA -0.04 0.35 1.02 -0.75 4.29 4.86 2otlR1 GLU 121 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.00 2otlR1 GLU 121 HB3 -0.03 -0.00 -0.22 -0.04 1.99 1.70 2otlR1 GLU 121 HG2 -0.05 0.03 -0.24 -0.04 2.34 2.04 2otlR1 GLU 121 HG3 -0.05 -0.05 -0.32 -0.04 2.34 1.88 2otlR1 GLN 122 H -0.02 0.64 0.22 -0.55 8.47 8.77 2otlR1 GLN 122 HA -0.00 0.10 0.73 -0.75 4.36 4.42 2otlR1 GLN 122 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 2otlR1 GLN 122 HB3 0.00 -0.06 0.21 -0.04 2.02 2.12 2otlR1 GLN 122 HG2 0.02 0.11 -0.09 -0.04 2.40 2.40 2otlR1 GLN 122 HG3 0.01 0.00 0.06 -0.04 2.39 2.41 2otlR1 GLN 122 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2otlR1 GLN 122 HE22 0.03 0.02 -0.08 -0.04 7.69 7.62 2otlR1 GLN 123 H 0.01 0.18 0.13 -0.55 8.47 8.23 2otlR1 GLN 123 HA 0.02 -0.02 0.61 -0.75 4.36 4.23 2otlR1 GLN 123 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 2otlR1 GLN 123 HB3 0.03 0.02 0.01 -0.04 2.02 2.03 2otlR1 GLN 123 HG2 0.00 -0.06 -0.10 -0.04 2.40 2.21 2otlR1 GLN 123 HG3 0.00 0.11 0.05 -0.04 2.39 2.51 2otlR1 GLN 123 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 2otlR1 GLN 123 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 2otlR1 GLY 124 H 0.08 0.07 0.09 -0.55 8.43 8.12 2otlR1 GLY 124 HA2 0.08 0.13 0.77 -0.51 4.01 4.49 2otlR1 GLY 124 HA3 0.16 0.28 0.37 -0.51 4.01 4.31 2otlR1 ARG 125 H 0.07 0.25 0.13 -0.55 8.46 8.36 2otlR1 ARG 125 HA 0.09 0.20 0.93 -0.75 4.34 4.81 2otlR1 ARG 125 HB2 0.03 -0.05 -0.14 -0.04 1.90 1.70 2otlR1 ARG 125 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 2otlR1 ARG 125 HG2 0.01 -0.01 -0.13 -0.04 1.67 1.50 2otlR1 ARG 125 HG3 0.02 0.02 -0.15 -0.04 1.67 1.52 2otlR1 ARG 125 HD2 0.05 0.07 -0.19 -0.04 3.22 3.12 2otlR1 ARG 125 HD3 0.03 -0.02 -0.18 -0.04 3.22 3.01 2otlR1 LYS 126 H 0.06 0.78 0.20 -0.55 8.42 8.92 2otlR1 LYS 126 HA -0.28 0.20 0.94 -0.75 4.32 4.43 2otlR1 LYS 126 HB2 -1.00 -0.04 -0.04 -0.04 1.87 0.76 2otlR1 LYS 126 HB3 -0.05 0.05 0.02 -0.04 1.79 1.77 2otlR1 LYS 126 HG2 -0.84 -0.06 -0.07 -0.04 1.46 0.45 2otlR1 LYS 126 HG3 -0.31 0.07 -0.41 -0.04 1.46 0.77 2otlR1 LYS 126 HD2 -0.47 0.04 -0.01 -0.04 1.69 1.20 2otlR1 LYS 126 HD3 -0.53 0.05 0.08 -0.04 1.68 1.24 2otlR1 LYS 126 HE2 -2.32 -0.03 -0.01 -0.04 2.99 0.59 2otlR1 LYS 126 HE3 -1.59 -0.04 -0.01 -0.04 2.99 1.31 2otlR1 PRO 127 HA -0.06 0.03 0.56 -0.51 4.44 4.46 2otlR1 PRO 127 HB2 -0.09 -0.01 0.09 -0.04 2.28 2.22 2otlR1 PRO 127 HB3 -0.06 0.04 0.06 -0.04 2.02 2.03 2otlR1 PRO 127 HG2 -0.08 0.02 0.08 -0.04 2.03 2.00 2otlR1 PRO 127 HG3 -0.06 0.02 0.02 -0.04 2.03 1.97 2otlR1 PRO 127 HD2 -0.19 0.07 0.24 -0.04 3.68 3.75 2otlR1 PRO 127 HD3 -0.14 0.32 0.25 -0.04 3.65 4.05 2otlR1 ARG 128 H -0.04 0.62 0.43 -0.55 8.46 8.92 2otlR1 ARG 128 HA -0.05 0.13 0.85 -0.75 4.34 4.52 2otlR1 ARG 128 HB2 -0.01 0.11 -0.08 -0.04 1.90 1.88 2otlR1 ARG 128 HB3 -0.00 -0.14 0.12 -0.04 1.80 1.73 2otlR1 ARG 128 HG2 -0.01 0.11 -0.14 -0.04 1.67 1.59 2otlR1 ARG 128 HG3 0.02 -0.05 -0.13 -0.04 1.67 1.48 2otlR1 ARG 128 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 2otlR1 ARG 128 HD3 -0.07 0.11 -0.27 -0.04 3.22 2.94 2otlR1 ALA 129 H -0.01 0.08 0.13 -0.55 8.40 8.06 2otlR1 ALA 129 HA -0.02 0.08 0.50 -0.75 4.34 4.15 2otlR1 ALA 129 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2otlR1 MET 130 H -0.01 0.13 0.17 -0.55 8.47 8.22 2otlR1 MET 130 HA -0.00 0.03 0.35 -0.75 4.52 4.14 2otlR1 MET 130 HB2 -0.00 0.16 0.11 -0.04 2.15 2.38 2otlR1 MET 130 HB3 -0.00 0.01 0.17 -0.04 2.03 2.17 2otlR1 MET 130 HG2 -0.00 -0.05 -0.47 -0.04 2.63 2.07 2otlR1 MET 130 HG3 0.00 0.03 -0.07 -0.04 2.56 2.48 2otlR1 MET 130 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 2otlR1 GLY 131 H -0.01 0.14 -0.19 -0.55 8.43 7.82 2otlR1 GLY 131 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 2otlR1 GLY 131 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 2otlR1 ARG 132 H -0.01 0.23 -0.47 -0.55 8.46 7.66 2otlR1 ARG 132 HA -0.00 0.12 0.74 -0.75 4.34 4.44 2otlR1 ARG 132 HB2 0.00 0.01 -0.02 -0.04 1.90 1.85 2otlR1 ARG 132 HB3 0.00 0.10 -0.02 -0.04 1.80 1.84 2otlR1 ARG 132 HG2 0.01 0.12 -0.21 -0.04 1.67 1.55 2otlR1 ARG 132 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2otlR1 ARG 132 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 2otlR1 ARG 132 HD3 0.01 -0.03 -0.15 -0.04 3.22 3.01 2otlR1 ALA 133 H 0.00 0.19 0.19 -0.55 8.40 8.24 2otlR1 ALA 133 HA -0.01 0.16 0.92 -0.75 4.34 4.65 2otlR1 ALA 133 HB3 -0.00 0.00 -0.09 -0.04 1.41 1.28 2otlR1 SER 134 H 0.02 0.55 0.24 -0.55 8.46 8.72 2otlR1 SER 134 HA 0.05 0.11 0.73 -0.75 4.49 4.63 2otlR1 SER 134 HB2 0.08 -0.06 0.13 -0.04 3.95 4.07 2otlR1 SER 134 HB3 0.05 0.04 -0.16 -0.04 3.93 3.82 2otlR1 ALA 135 H 0.08 0.10 0.17 -0.55 8.40 8.20 2otlR1 ALA 135 HA 0.12 0.22 0.53 -0.75 4.34 4.45 2otlR1 ALA 135 HB3 0.06 -0.01 0.10 -0.04 1.41 1.51 2otlR1 TRP 136 H 0.20 0.50 0.00 -0.55 7.97 8.13 2otlR1 TRP 136 HA 0.00 0.10 0.61 -0.75 4.62 4.58 2otlR1 TRP 136 HB2 0.00 0.01 -0.34 -0.04 3.23 2.86 2otlR1 TRP 136 HB3 0.00 -0.09 -0.12 -0.04 3.23 2.98 2otlR1 TRP 136 HD1 0.00 -0.02 -0.07 -0.04 7.22 7.09 2otlR1 TRP 136 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.11 2otlR1 TRP 136 HE3 0.00 0.16 0.02 -0.04 7.59 7.74 2otlR1 TRP 136 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 2otlR1 TRP 136 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 2otlR1 TRP 136 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2otlR1 ASN 137 H -0.08 0.12 0.03 -0.55 8.53 8.05 2otlR1 ASN 137 HA 0.01 0.32 1.01 -0.75 4.76 5.35 2otlR1 ASN 137 HB2 -0.05 -0.02 -0.03 -0.04 2.88 2.75 2otlR1 ASN 137 HB3 -0.02 0.03 -0.04 -0.04 2.79 2.72 2otlR1 ASN 137 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 2otlR1 ASN 137 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 2otlR1 SER 138 H -0.02 0.52 0.25 -0.55 8.46 8.66 2otlR1 SER 138 HA -0.08 0.18 0.93 -0.75 4.49 4.77 2otlR1 SER 138 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.96 2otlR1 SER 138 HB3 -0.02 0.04 0.02 -0.04 3.93 3.92 2otlR1 PRO 139 HA -0.06 0.15 0.53 -0.51 4.44 4.54 2otlR1 PRO 139 HB2 -0.02 0.19 0.08 -0.04 2.28 2.49 2otlR1 PRO 139 HB3 -0.04 -0.03 0.14 -0.04 2.02 2.05 2otlR1 PRO 139 HG2 -0.06 -0.14 0.08 -0.04 2.03 1.86 2otlR1 PRO 139 HG3 -0.07 0.06 0.06 -0.04 2.03 2.04 2otlR1 PRO 139 HD2 -0.05 0.06 0.08 -0.04 3.68 3.73 2otlR1 PRO 139 HD3 -0.09 0.23 0.21 -0.04 3.65 3.96 2otlR1 GLN 140 H -0.08 0.56 0.39 -0.55 8.47 8.79 2otlR1 GLN 140 HA -0.03 0.29 0.63 -0.75 4.36 4.49 2otlR1 GLN 140 HB2 -0.06 -0.07 -0.08 -0.04 2.15 1.89 2otlR1 GLN 140 HB3 -0.04 -0.06 -0.13 -0.04 2.02 1.75 2otlR1 GLN 140 HG2 -0.02 0.11 -0.17 -0.04 2.40 2.27 2otlR1 GLN 140 HG3 -0.03 -0.01 -0.40 -0.04 2.39 1.90 2otlR1 GLN 140 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.82 2otlR1 GLN 140 HE22 -0.01 0.03 -0.09 -0.04 7.69 7.58 2otlR1 VAL 141 H -0.02 0.89 0.13 -0.55 8.24 8.70 2otlR1 VAL 141 HA -0.08 0.18 1.27 -0.75 4.13 4.75 2otlR1 VAL 141 HB 0.06 -0.02 -0.03 -0.04 2.12 2.09 2otlR1 VAL 141 HG13 0.17 0.01 -0.10 -0.04 0.97 1.01 2otlR1 VAL 141 HG23 0.08 0.00 -0.25 -0.04 0.95 0.74 2otlR1 ASP 142 H -0.00 0.68 0.47 -0.55 8.40 9.00 2otlR1 ASP 142 HA -0.04 0.24 0.82 -0.75 4.63 4.91 2otlR1 ASP 142 HB2 -0.02 0.04 0.19 -0.04 2.71 2.89 2otlR1 ASP 142 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 2otlR1 VAL 143 H -0.06 0.37 0.25 -0.55 8.24 8.25 2otlR1 VAL 143 HA 0.06 0.26 0.68 -0.75 4.13 4.38 2otlR1 VAL 143 HB -0.03 -0.01 0.09 -0.04 2.12 2.14 2otlR1 VAL 143 HG13 -0.28 -0.04 -0.23 -0.04 0.97 0.38 2otlR1 VAL 143 HG23 -0.28 0.01 -0.26 -0.04 0.95 0.38 2otlR1 GLU 144 H 0.04 0.41 0.27 -0.55 8.60 8.77 2otlR1 GLU 144 HA -0.06 0.24 0.99 -0.75 4.29 4.71 2otlR1 GLU 144 HB2 0.08 0.04 0.01 -0.04 2.09 2.17 2otlR1 GLU 144 HB3 -0.18 -0.00 0.01 -0.04 1.99 1.77 2otlR1 GLU 144 HG2 0.17 0.11 0.14 -0.04 2.34 2.71 2otlR1 GLU 144 HG3 -0.00 -0.09 -0.02 -0.04 2.34 2.18 2otlR1 LEU 145 H 0.16 0.54 0.38 -0.55 8.37 8.90 2otlR1 LEU 145 HA 0.02 0.28 0.93 -0.75 4.35 4.83 2otlR1 LEU 145 HB2 -0.00 -0.03 -0.20 -0.04 1.64 1.37 2otlR1 LEU 145 HB3 0.04 -0.02 0.00 -0.04 1.64 1.62 2otlR1 LEU 145 HG 0.03 -0.03 -0.34 -0.04 1.64 1.26 2otlR1 LEU 145 HD13 0.04 0.05 0.02 -0.04 0.93 0.99 2otlR1 LEU 145 HD23 0.03 0.00 -0.20 -0.04 0.89 0.68 2otlR1 ILE 146 H 0.07 0.75 0.32 -0.55 8.25 8.85 2otlR1 ILE 146 HA 0.03 0.33 1.15 -0.75 4.18 4.94 2otlR1 ILE 146 HB 0.13 -0.12 0.12 -0.04 1.89 1.98 2otlR1 ILE 146 HG12 0.10 0.07 -0.13 -0.04 1.49 1.49 2otlR1 ILE 146 HG13 0.30 -0.12 -0.39 -0.04 1.21 0.96 2otlR1 ILE 146 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 2otlR1 ILE 146 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.82 2otlR1 LEU 147 H -0.04 0.65 0.28 -0.55 8.37 8.71 2otlR1 LEU 147 HA -0.03 0.23 0.85 -0.75 4.35 4.64 2otlR1 LEU 147 HB2 -0.12 -0.09 0.06 -0.04 1.64 1.46 2otlR1 LEU 147 HB3 -0.10 0.03 -0.10 -0.04 1.64 1.43 2otlR1 LEU 147 HG -0.01 -0.04 -0.24 -0.04 1.64 1.31 2otlR1 LEU 147 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.66 2otlR1 LEU 147 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.61 2otlR1 GLU 148 H -0.06 0.64 0.35 -0.55 8.60 8.98 2otlR1 GLU 148 HA -0.14 0.37 1.07 -0.75 4.29 4.84 2otlR1 GLU 148 HB2 -0.04 -0.06 -0.04 -0.04 2.09 1.91 2otlR1 GLU 148 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 2otlR1 GLU 148 HG2 -0.03 0.15 0.07 -0.04 2.34 2.48 2otlR1 GLU 148 HG3 -0.05 0.11 0.21 -0.04 2.34 2.57 2otlR1 GLU 149 H -0.10 0.37 0.22 -0.55 8.60 8.54 2otlR1 GLU 149 HA -0.06 0.04 0.58 -0.75 4.29 4.10 2otlR1 GLU 149 HB2 0.02 -0.01 0.19 -0.04 2.09 2.25 2otlR1 GLU 149 HB3 0.04 0.10 -0.02 -0.04 1.99 2.07 2otlR1 GLU 149 HG2 0.06 -0.06 -0.01 -0.04 2.34 2.28 2otlR1 GLU 149 HG3 -0.14 -0.01 -0.05 -0.04 2.34 2.10 2otlR1 PRO 150 HA -0.00 0.11 0.22 -0.51 4.44 4.26 2otlR1 PRO 150 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 2otlR1 PRO 150 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2otlR1 PRO 150 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 2otlR1 PRO 150 HG3 -0.01 0.10 0.20 -0.04 2.03 2.29 2otlR1 PRO 150 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 2otlR1 PRO 150 HD3 -0.02 0.09 0.26 -0.04 3.65 3.95