============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 5 1.040 6.650 35.672 77.980 -99.200 -91.000 TRP6 5 1.020 6.184 33.454 77.295 -99.200 -91.000 PHE 12 1.000 -4.461 28.739 80.186 -99.200 -91.000 TRP 13 1.040 1.372 25.449 81.699 -99.200 -91.000 TRP6 13 1.020 0.977 23.166 81.232 -99.200 -91.000 TYR 15 0.840 -8.956 28.233 87.216 -99.200 -91.000 TRP 18 1.040 -9.248 22.492 90.840 -99.200 -91.000 TRP6 18 1.020 -10.941 24.055 90.327 -99.200 -91.000 TYR 53 0.840 10.247 39.681 76.818 -99.200 -91.000 TYR 90 0.840 -18.230 18.948 80.570 -99.200 -91.000 HIS 112 0.900 -11.374 17.085 72.635 -99.200 -91.000 TYR 134 0.840 12.797 40.002 67.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1or3A1 SER 22 HA 0.09 0.05 0.19 -0.75 4.49 4.06 1or3A1 SER 22 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 1or3A1 SER 22 HB3 0.09 0.08 0.07 -0.04 3.93 4.13 1or3A1 GLY 23 H -0.32 0.17 0.08 -0.55 8.43 7.81 1or3A1 GLY 23 HA2 -0.48 0.07 0.37 -0.51 4.01 3.46 1or3A1 GLY 23 HA3 -0.16 0.04 0.35 -0.51 4.01 3.73 1or3A1 GLN 24 H -0.16 0.08 -0.10 -0.55 8.47 7.74 1or3A1 GLN 24 HA -0.37 0.16 0.87 -0.75 4.36 4.26 1or3A1 GLN 24 HB2 -0.17 0.00 0.11 -0.04 2.15 2.05 1or3A1 GLN 24 HB3 -0.13 0.00 0.06 -0.04 2.02 1.91 1or3A1 GLN 24 HG2 -0.09 0.03 -0.15 -0.04 2.40 2.16 1or3A1 GLN 24 HG3 -0.11 -0.06 -0.15 -0.04 2.39 2.02 1or3A1 GLN 24 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 1or3A1 GLN 24 HE22 -0.09 -0.03 -0.00 -0.04 7.69 7.53 1or3A1 ARG 25 H -0.15 1.00 0.09 -0.55 8.46 8.84 1or3A1 ARG 25 HA -0.05 0.01 0.49 -0.75 4.34 4.04 1or3A1 ARG 25 HB2 0.01 0.43 0.21 -0.04 1.90 2.51 1or3A1 ARG 25 HB3 0.05 -0.07 0.01 -0.04 1.80 1.75 1or3A1 ARG 25 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.57 1or3A1 ARG 25 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.63 1or3A1 ARG 25 HD2 0.02 -0.05 0.02 -0.04 3.22 3.18 1or3A1 ARG 25 HD3 0.05 0.12 0.04 -0.04 3.22 3.39 1or3A1 TRP 26 H 0.14 0.33 -0.11 -0.55 7.97 7.79 1or3A1 TRP 26 HA -0.00 0.09 0.49 -0.75 4.62 4.45 1or3A1 TRP 26 HB2 0.01 0.06 0.06 -0.04 3.23 3.33 1or3A1 TRP 26 HB3 0.01 0.05 -0.24 -0.04 3.23 3.01 1or3A1 TRP 26 HD1 -0.23 0.04 -0.13 -0.04 7.22 6.86 1or3A1 TRP 26 HE1 0.03 0.02 -0.02 -0.04 10.20 10.19 1or3A1 TRP 26 HE3 0.02 -0.05 -0.18 -0.04 7.59 7.33 1or3A1 TRP 26 HZ2 0.06 0.02 -0.11 -0.04 7.44 7.36 1or3A1 TRP 26 HZ3 0.04 -0.03 -0.03 -0.04 7.13 7.08 1or3A1 TRP 26 HH2 0.05 0.05 0.01 -0.04 7.19 7.25 1or3A1 GLU 27 H -0.78 0.17 -0.47 -0.55 8.60 6.98 1or3A1 GLU 27 HA -0.80 0.06 0.49 -0.75 4.29 3.29 1or3A1 GLU 27 HB2 -0.57 0.06 0.17 -0.04 2.09 1.71 1or3A1 GLU 27 HB3 -0.47 -0.01 0.01 -0.04 1.99 1.48 1or3A1 GLU 27 HG2 -1.41 -0.03 0.02 -0.04 2.34 0.87 1or3A1 GLU 27 HG3 -2.11 0.05 0.05 -0.04 2.34 0.29 1or3A1 LEU 28 H -0.19 0.70 -0.05 -0.55 8.37 8.28 1or3A1 LEU 28 HA -0.06 0.02 0.49 -0.75 4.35 4.04 1or3A1 LEU 28 HB2 -0.05 0.16 0.19 -0.04 1.64 1.90 1or3A1 LEU 28 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 1or3A1 LEU 28 HG -0.12 0.28 0.12 -0.04 1.64 1.88 1or3A1 LEU 28 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1or3A1 LEU 28 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.77 1or3A1 ALA 29 H 0.01 0.38 -0.31 -0.55 8.40 7.95 1or3A1 ALA 29 HA 0.08 0.05 0.53 -0.75 4.34 4.24 1or3A1 ALA 29 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 1or3A1 LEU 30 H 0.09 0.44 -0.22 -0.55 8.37 8.13 1or3A1 LEU 30 HA 0.18 0.03 0.47 -0.75 4.35 4.28 1or3A1 LEU 30 HB2 0.29 0.05 0.15 -0.04 1.64 2.09 1or3A1 LEU 30 HB3 0.09 0.14 0.20 -0.04 1.64 2.03 1or3A1 LEU 30 HG 0.55 -0.04 -0.15 -0.04 1.64 1.96 1or3A1 LEU 30 HD13 0.08 -0.02 0.07 -0.04 0.93 1.02 1or3A1 LEU 30 HD23 0.36 0.01 0.01 -0.04 0.89 1.22 1or3A1 GLY 31 H 0.09 0.41 -0.34 -0.55 8.43 8.05 1or3A1 GLY 31 HA2 0.26 0.02 0.47 -0.51 4.01 4.24 1or3A1 GLY 31 HA3 0.09 0.10 0.31 -0.51 4.01 4.00 1or3A1 ARG 32 H 0.15 0.39 -0.32 -0.55 8.46 8.13 1or3A1 ARG 32 HA 0.14 0.02 0.48 -0.75 4.34 4.22 1or3A1 ARG 32 HB2 0.12 0.18 0.20 -0.04 1.90 2.36 1or3A1 ARG 32 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 1or3A1 ARG 32 HG2 0.07 0.00 0.05 -0.04 1.67 1.74 1or3A1 ARG 32 HG3 0.07 0.00 0.05 -0.04 1.67 1.75 1or3A1 ARG 32 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1or3A1 ARG 32 HD3 0.06 0.00 0.05 -0.04 3.22 3.29 1or3A1 PHE 33 H 0.32 0.36 -0.27 -0.55 8.34 8.19 1or3A1 PHE 33 HA 0.06 0.02 0.49 -0.75 4.62 4.43 1or3A1 PHE 33 HB2 0.03 0.07 0.05 -0.04 3.15 3.26 1or3A1 PHE 33 HB3 0.03 0.17 0.18 -0.04 3.06 3.41 1or3A1 PHE 33 HD2 -0.20 0.03 -0.12 -0.04 7.28 6.94 1or3A1 PHE 33 HE2 -0.18 0.02 -0.03 -0.04 7.38 7.14 1or3A1 PHE 33 HZ -0.10 0.02 0.07 -0.04 7.32 7.27 1or3A1 TRP 34 H 0.50 0.56 -0.11 -0.55 7.97 8.37 1or3A1 TRP 34 HA 0.14 -0.02 0.39 -0.75 4.62 4.38 1or3A1 TRP 34 HB2 0.11 0.13 0.26 -0.04 3.23 3.69 1or3A1 TRP 34 HB3 0.08 -0.02 -0.02 -0.04 3.23 3.23 1or3A1 TRP 34 HD1 0.11 0.12 -0.10 -0.04 7.22 7.31 1or3A1 TRP 34 HE1 0.09 0.00 -0.08 -0.04 10.20 10.17 1or3A1 TRP 34 HE3 0.07 -0.04 0.01 -0.04 7.59 7.58 1or3A1 TRP 34 HZ2 0.07 -0.04 -0.08 -0.04 7.44 7.35 1or3A1 TRP 34 HZ3 0.05 -0.00 -0.00 -0.04 7.13 7.13 1or3A1 TRP 34 HH2 0.06 0.07 0.05 -0.04 7.19 7.33 1or3A1 ASP 35 H 0.30 0.64 -0.10 -0.55 8.40 8.69 1or3A1 ASP 35 HA 0.18 0.00 0.37 -0.75 4.63 4.42 1or3A1 ASP 35 HB2 0.15 0.09 0.16 -0.04 2.71 3.07 1or3A1 ASP 35 HB3 0.10 -0.05 -0.02 -0.04 2.70 2.69 1or3A1 TYR 36 H 0.23 0.46 -0.27 -0.55 8.29 8.16 1or3A1 TYR 36 HA 0.15 -0.01 0.46 -0.75 4.56 4.42 1or3A1 TYR 36 HB2 0.02 0.14 0.16 -0.04 3.06 3.34 1or3A1 TYR 36 HB3 -0.13 0.08 0.14 -0.04 2.98 3.03 1or3A1 TYR 36 HD2 0.01 0.03 -0.12 -0.04 7.15 7.02 1or3A1 TYR 36 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.86 1or3A1 LEU 37 H -0.03 0.76 -0.00 -0.55 8.37 8.55 1or3A1 LEU 37 HA -0.07 -0.05 0.39 -0.75 4.35 3.87 1or3A1 LEU 37 HB2 -0.51 -0.00 0.09 -0.04 1.64 1.18 1or3A1 LEU 37 HB3 -0.15 0.11 0.19 -0.04 1.64 1.75 1or3A1 LEU 37 HG -0.08 0.01 -0.27 -0.04 1.64 1.26 1or3A1 LEU 37 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.74 1or3A1 LEU 37 HD23 -0.41 0.00 -0.04 -0.04 0.89 0.40 1or3A1 ARG 38 H 0.16 0.75 -0.16 -0.55 8.46 8.66 1or3A1 ARG 38 HA 0.11 -0.01 0.36 -0.75 4.34 4.05 1or3A1 ARG 38 HB2 0.17 0.18 0.12 -0.04 1.90 2.33 1or3A1 ARG 38 HB3 0.14 -0.07 0.02 -0.04 1.80 1.85 1or3A1 ARG 38 HG2 0.36 -0.08 0.03 -0.04 1.67 1.94 1or3A1 ARG 38 HG3 0.40 0.26 -0.02 -0.04 1.67 2.28 1or3A1 ARG 38 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.26 1or3A1 ARG 38 HD3 0.12 -0.03 -0.00 -0.04 3.22 3.27 1or3A1 TRP 39 H 0.20 0.41 -0.30 -0.55 7.97 7.74 1or3A1 TRP 39 HA -0.07 0.03 0.54 -0.75 4.62 4.37 1or3A1 TRP 39 HB2 -0.14 0.02 0.11 -0.04 3.23 3.19 1or3A1 TRP 39 HB3 -0.29 0.17 0.20 -0.04 3.23 3.28 1or3A1 TRP 39 HD1 -0.08 0.03 0.06 -0.04 7.22 7.19 1or3A1 TRP 39 HE1 -0.07 -0.07 -0.02 -0.04 10.20 9.99 1or3A1 TRP 39 HE3 -0.86 0.11 -0.01 -0.04 7.59 6.79 1or3A1 TRP 39 HZ2 -0.07 -0.11 -0.18 -0.04 7.44 7.03 1or3A1 TRP 39 HZ3 -0.27 -0.00 -0.05 -0.04 7.13 6.76 1or3A1 TRP 39 HH2 -0.06 0.01 -0.14 -0.04 7.19 6.96 1or3A1 VAL 40 H -0.08 0.57 -0.00 -0.55 8.24 8.18 1or3A1 VAL 40 HA -0.82 -0.09 0.42 -0.75 4.13 2.89 1or3A1 VAL 40 HB -0.12 0.17 0.18 -0.04 2.12 2.31 1or3A1 VAL 40 HG13 -0.20 -0.02 -0.13 -0.04 0.97 0.58 1or3A1 VAL 40 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 1or3A1 GLN 41 H -0.12 0.63 -0.19 -0.55 8.47 8.25 1or3A1 GLN 41 HA -0.12 -0.01 0.30 -0.75 4.36 3.76 1or3A1 GLN 41 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 1or3A1 GLN 41 HB3 -0.02 0.19 0.09 -0.04 2.02 2.24 1or3A1 GLN 41 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.28 1or3A1 GLN 41 HG3 -0.04 0.00 -0.21 -0.04 2.39 2.10 1or3A1 GLN 41 HE21 -0.02 0.22 0.10 -0.04 6.97 7.23 1or3A1 GLN 41 HE22 -0.04 -0.03 0.05 -0.04 7.69 7.63 1or3A1 THR 42 H -0.19 0.33 -0.47 -0.55 8.28 7.40 1or3A1 THR 42 HA -0.09 0.04 0.35 -0.75 4.39 3.94 1or3A1 THR 42 HB -0.07 -0.08 0.09 -0.04 4.32 4.22 1or3A1 THR 42 HG23 -0.02 0.03 0.12 -0.04 1.22 1.31 1or3A1 LEU 43 H -0.33 0.51 -0.28 -0.55 8.37 7.72 1or3A1 LEU 43 HA -0.30 -0.05 0.32 -0.75 4.35 3.57 1or3A1 LEU 43 HB2 -0.15 0.15 -0.26 -0.04 1.64 1.34 1or3A1 LEU 43 HB3 -0.17 -0.12 0.21 -0.04 1.64 1.53 1or3A1 LEU 43 HG -0.23 0.22 -0.06 -0.04 1.64 1.53 1or3A1 LEU 43 HD13 -0.20 -0.04 0.01 -0.04 0.93 0.65 1or3A1 LEU 43 HD23 -0.36 -0.04 0.00 -0.04 0.89 0.44 1or3A1 SER 44 H -0.25 0.02 -0.24 -0.55 8.46 7.44 1or3A1 SER 44 HA -0.06 0.21 0.45 -0.75 4.49 4.34 1or3A1 SER 44 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1or3A1 SER 44 HB3 -0.03 0.15 0.07 -0.04 3.93 4.08 1or3A1 GLU 45 H -0.00 0.19 0.16 -0.55 8.60 8.41 1or3A1 GLU 45 HA -0.01 0.16 0.43 -0.75 4.29 4.12 1or3A1 GLU 45 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 1or3A1 GLU 45 HB3 0.02 0.04 0.05 -0.04 1.99 2.05 1or3A1 GLU 45 HG2 0.00 0.00 0.08 -0.04 2.34 2.39 1or3A1 GLU 45 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1or3A1 GLN 46 H 0.06 0.09 -0.17 -0.55 8.47 7.90 1or3A1 GLN 46 HA 0.09 0.13 0.49 -0.75 4.36 4.32 1or3A1 GLN 46 HB2 0.14 0.00 0.06 -0.04 2.15 2.31 1or3A1 GLN 46 HB3 0.27 0.00 0.06 -0.04 2.02 2.30 1or3A1 GLN 46 HG2 0.63 0.03 -0.14 -0.04 2.40 2.88 1or3A1 GLN 46 HG3 0.32 0.00 -0.18 -0.04 2.39 2.50 1or3A1 GLN 46 HE21 0.06 0.05 -0.01 -0.04 6.97 7.03 1or3A1 GLN 46 HE22 0.10 -0.04 0.02 -0.04 7.69 7.72 1or3A1 VAL 47 H -0.10 0.06 -0.26 -0.55 8.24 7.39 1or3A1 VAL 47 HA -0.53 0.05 0.32 -0.75 4.13 3.21 1or3A1 VAL 47 HB -0.40 0.13 0.05 -0.04 2.12 1.86 1or3A1 VAL 47 HG13 -0.51 0.05 -0.06 -0.04 0.97 0.41 1or3A1 VAL 47 HG23 -1.65 0.02 0.01 -0.04 0.95 -0.71 1or3A1 GLN 48 H -0.09 0.44 -0.40 -0.55 8.47 7.87 1or3A1 GLN 48 HA -0.02 0.01 0.33 -0.75 4.36 3.93 1or3A1 GLN 48 HB2 -0.00 0.07 0.12 -0.04 2.15 2.29 1or3A1 GLN 48 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.98 1or3A1 GLN 48 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.30 1or3A1 GLN 48 HG3 -0.09 0.13 -0.08 -0.04 2.39 2.31 1or3A1 GLN 48 HE21 -0.01 -0.10 -0.06 -0.04 6.97 6.75 1or3A1 GLN 48 HE22 -0.06 0.38 -0.31 -0.04 7.69 7.66 1or3A1 GLU 49 H 0.03 0.48 -0.17 -0.55 8.60 8.40 1or3A1 GLU 49 HA 0.04 0.05 0.44 -0.75 4.29 4.06 1or3A1 GLU 49 HB2 0.07 0.09 0.24 -0.04 2.09 2.45 1or3A1 GLU 49 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 1or3A1 GLU 49 HG2 0.04 0.15 0.10 -0.04 2.34 2.58 1or3A1 GLU 49 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 1or3A1 GLU 50 H 0.09 0.61 -0.12 -0.55 8.60 8.63 1or3A1 GLU 50 HA 0.09 0.03 0.46 -0.75 4.29 4.12 1or3A1 GLU 50 HB2 0.20 0.11 0.05 -0.04 2.09 2.41 1or3A1 GLU 50 HB3 0.20 -0.14 0.08 -0.04 1.99 2.09 1or3A1 GLU 50 HG2 0.14 -0.03 -0.02 -0.04 2.34 2.39 1or3A1 GLU 50 HG3 0.22 0.32 0.07 -0.04 2.34 2.90 1or3A1 LEU 51 H 0.03 0.40 -0.35 -0.55 8.37 7.90 1or3A1 LEU 51 HA 0.05 -0.09 0.62 -0.75 4.35 4.17 1or3A1 LEU 51 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 1or3A1 LEU 51 HB3 0.12 0.03 -0.03 -0.04 1.64 1.71 1or3A1 LEU 51 HG -0.10 -0.02 -0.03 -0.04 1.64 1.45 1or3A1 LEU 51 HD13 -0.22 0.00 -0.07 -0.04 0.93 0.60 1or3A1 LEU 51 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1or3A1 LEU 52 H 0.06 0.59 -0.02 -0.55 8.37 8.45 1or3A1 LEU 52 HA 0.05 0.09 0.56 -0.75 4.35 4.30 1or3A1 LEU 52 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 1or3A1 LEU 52 HB3 0.02 -0.02 0.13 -0.04 1.64 1.74 1or3A1 LEU 52 HG 0.10 0.11 0.10 -0.04 1.64 1.90 1or3A1 LEU 52 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1or3A1 LEU 52 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1or3A1 SER 53 H 0.05 0.12 -0.39 -0.55 8.46 7.70 1or3A1 SER 53 HA 0.03 0.21 0.77 -0.75 4.49 4.75 1or3A1 SER 53 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 1or3A1 SER 53 HB3 0.05 0.18 0.09 -0.04 3.93 4.20 1or3A1 SER 54 H 0.05 0.27 -0.44 -0.55 8.46 7.80 1or3A1 SER 54 HA 0.04 0.04 0.31 -0.75 4.49 4.13 1or3A1 SER 54 HB2 0.03 0.41 -0.06 -0.04 3.95 4.29 1or3A1 SER 54 HB3 0.03 -0.08 0.15 -0.04 3.93 3.99 1or3A1 GLN 55 H 0.07 0.15 -0.32 -0.55 8.47 7.82 1or3A1 GLN 55 HA 0.06 0.10 0.47 -0.75 4.36 4.23 1or3A1 GLN 55 HB2 0.08 0.06 0.06 -0.04 2.15 2.31 1or3A1 GLN 55 HB3 0.13 -0.00 0.12 -0.04 2.02 2.23 1or3A1 GLN 55 HG2 0.16 -0.03 -0.19 -0.04 2.40 2.30 1or3A1 GLN 55 HG3 0.08 0.01 0.04 -0.04 2.39 2.48 1or3A1 GLN 55 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 1or3A1 GLN 55 HE22 0.09 -0.01 -0.03 -0.04 7.69 7.70 1or3A1 VAL 56 H 0.12 0.63 0.02 -0.55 8.24 8.46 1or3A1 VAL 56 HA 0.33 0.06 0.40 -0.75 4.13 4.16 1or3A1 VAL 56 HB 0.09 0.05 0.04 -0.04 2.12 2.25 1or3A1 VAL 56 HG13 0.11 0.01 -0.19 -0.04 0.97 0.86 1or3A1 VAL 56 HG23 0.18 0.00 -0.11 -0.04 0.95 0.98 1or3A1 THR 57 H 0.05 0.17 -0.20 -0.55 8.28 7.75 1or3A1 THR 57 HA 0.00 0.05 0.42 -0.75 4.39 4.11 1or3A1 THR 57 HB 0.02 0.02 -0.01 -0.04 4.32 4.31 1or3A1 THR 57 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1or3A1 GLN 58 H 0.02 0.42 -0.25 -0.55 8.47 8.12 1or3A1 GLN 58 HA 0.00 0.06 0.50 -0.75 4.36 4.16 1or3A1 GLN 58 HB2 0.02 0.13 0.22 -0.04 2.15 2.48 1or3A1 GLN 58 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1or3A1 GLN 58 HG2 0.01 -0.05 0.05 -0.04 2.40 2.37 1or3A1 GLN 58 HG3 0.02 0.04 0.07 -0.04 2.39 2.47 1or3A1 GLN 58 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1or3A1 GLN 58 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.62 1or3A1 GLU 59 H -0.04 0.52 -0.12 -0.55 8.60 8.41 1or3A1 GLU 59 HA -0.08 0.06 0.53 -0.75 4.29 4.04 1or3A1 GLU 59 HB2 -0.24 0.08 0.16 -0.04 2.09 2.05 1or3A1 GLU 59 HB3 -0.25 -0.05 0.05 -0.04 1.99 1.70 1or3A1 GLU 59 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 1or3A1 GLU 59 HG3 0.03 0.25 0.14 -0.04 2.34 2.72 1or3A1 LEU 60 H -0.21 0.61 -0.02 -0.55 8.37 8.20 1or3A1 LEU 60 HA -0.30 0.05 0.51 -0.75 4.35 3.84 1or3A1 LEU 60 HB2 -0.10 0.12 0.17 -0.04 1.64 1.79 1or3A1 LEU 60 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1or3A1 LEU 60 HG -0.33 0.02 0.01 -0.04 1.64 1.29 1or3A1 LEU 60 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1or3A1 LEU 60 HD23 -0.69 -0.01 0.04 -0.04 0.89 0.19 1or3A1 ARG 61 H -0.03 0.49 -0.25 -0.55 8.46 8.12 1or3A1 ARG 61 HA 0.05 -0.01 0.41 -0.75 4.34 4.04 1or3A1 ARG 61 HB2 0.01 0.01 0.17 -0.04 1.90 2.06 1or3A1 ARG 61 HB3 0.00 0.15 0.23 -0.04 1.80 2.15 1or3A1 ARG 61 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1or3A1 ARG 61 HG3 0.01 -0.05 -0.24 -0.04 1.67 1.35 1or3A1 ARG 61 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1or3A1 ARG 61 HD3 0.01 -0.04 0.07 -0.04 3.22 3.22 1or3A1 ALA 62 H -0.02 0.41 -0.33 -0.55 8.40 7.91 1or3A1 ALA 62 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1or3A1 ALA 62 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1or3A1 LEU 63 H 0.00 0.52 -0.14 -0.55 8.37 8.20 1or3A1 LEU 63 HA 0.07 0.01 0.46 -0.75 4.35 4.14 1or3A1 LEU 63 HB2 0.14 0.10 0.20 -0.04 1.64 2.04 1or3A1 LEU 63 HB3 0.22 -0.06 0.01 -0.04 1.64 1.76 1or3A1 LEU 63 HG -0.04 0.12 0.08 -0.04 1.64 1.76 1or3A1 LEU 63 HD13 -0.09 0.00 -0.09 -0.04 0.93 0.72 1or3A1 LEU 63 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1or3A1 MET 64 H 0.13 0.55 -0.22 -0.55 8.47 8.39 1or3A1 MET 64 HA -0.13 0.01 0.49 -0.75 4.52 4.14 1or3A1 MET 64 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.12 1or3A1 MET 64 HB3 0.05 0.13 0.19 -0.04 2.03 2.35 1or3A1 MET 64 HG2 -0.05 0.02 -0.35 -0.04 2.63 2.20 1or3A1 MET 64 HG3 -0.16 -0.07 0.00 -0.04 2.56 2.29 1or3A1 MET 64 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1or3A1 ASP 65 H 0.02 0.61 -0.07 -0.55 8.40 8.41 1or3A1 ASP 65 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 1or3A1 ASP 65 HB2 0.01 0.13 0.19 -0.04 2.71 3.00 1or3A1 ASP 65 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 1or3A1 GLU 66 H 0.03 0.52 -0.19 -0.55 8.60 8.41 1or3A1 GLU 66 HA 0.03 0.02 0.43 -0.75 4.29 4.02 1or3A1 GLU 66 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 1or3A1 GLU 66 HB3 0.05 0.13 0.17 -0.04 1.99 2.30 1or3A1 GLU 66 HG2 0.07 -0.03 -0.20 -0.04 2.34 2.14 1or3A1 GLU 66 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 1or3A1 THR 67 H 0.04 0.43 -0.32 -0.55 8.28 7.89 1or3A1 THR 67 HA 0.13 -0.01 0.44 -0.75 4.39 4.19 1or3A1 THR 67 HB -0.02 0.16 0.23 -0.04 4.32 4.64 1or3A1 THR 67 HG23 0.16 -0.00 -0.09 -0.04 1.22 1.24 1or3A1 MET 68 H -0.01 0.68 0.07 -0.55 8.47 8.66 1or3A1 MET 68 HA -0.06 0.01 0.45 -0.75 4.52 4.17 1or3A1 MET 68 HB2 -0.03 0.08 0.13 -0.04 2.15 2.29 1or3A1 MET 68 HB3 -0.05 -0.03 0.04 -0.04 2.03 1.94 1or3A1 MET 68 HG2 -0.08 0.15 0.09 -0.04 2.63 2.74 1or3A1 MET 68 HG3 -0.07 -0.02 0.04 -0.04 2.56 2.47 1or3A1 MET 68 HE3 -0.10 0.02 0.06 -0.04 2.10 2.03 1or3A1 LYS 69 H 0.01 0.56 -0.27 -0.55 8.42 8.17 1or3A1 LYS 69 HA -0.00 0.03 0.53 -0.75 4.32 4.13 1or3A1 LYS 69 HB2 0.01 -0.06 0.09 -0.04 1.87 1.88 1or3A1 LYS 69 HB3 0.01 0.22 0.16 -0.04 1.79 2.14 1or3A1 LYS 69 HG2 0.03 -0.01 0.06 -0.04 1.46 1.49 1or3A1 LYS 69 HG3 0.04 0.10 -0.08 -0.04 1.46 1.48 1or3A1 LYS 69 HD2 0.04 -0.03 -0.16 -0.04 1.69 1.50 1or3A1 LYS 69 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 1or3A1 LYS 69 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1or3A1 LYS 69 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1or3A1 GLU 70 H 0.07 0.53 -0.13 -0.55 8.60 8.53 1or3A1 GLU 70 HA 0.09 0.04 0.47 -0.75 4.29 4.14 1or3A1 GLU 70 HB2 0.18 0.13 0.20 -0.04 2.09 2.56 1or3A1 GLU 70 HB3 0.19 -0.12 -0.09 -0.04 1.99 1.93 1or3A1 GLU 70 HG2 0.08 0.15 0.10 -0.04 2.34 2.63 1or3A1 GLU 70 HG3 0.09 -0.02 -0.05 -0.04 2.34 2.32 1or3A1 LEU 71 H 0.05 0.54 -0.16 -0.55 8.37 8.25 1or3A1 LEU 71 HA -0.15 -0.02 0.44 -0.75 4.35 3.87 1or3A1 LEU 71 HB2 -0.38 -0.01 0.10 -0.04 1.64 1.30 1or3A1 LEU 71 HB3 -0.16 0.12 0.19 -0.04 1.64 1.75 1or3A1 LEU 71 HG -0.31 0.01 -0.21 -0.04 1.64 1.09 1or3A1 LEU 71 HD13 -1.06 -0.02 0.02 -0.04 0.93 -0.18 1or3A1 LEU 71 HD23 -0.42 -0.01 0.02 -0.04 0.89 0.44 1or3A1 LYS 72 H -0.04 0.51 -0.20 -0.55 8.42 8.14 1or3A1 LYS 72 HA -0.07 0.00 0.39 -0.75 4.32 3.89 1or3A1 LYS 72 HB2 -0.04 0.20 0.21 -0.04 1.87 2.19 1or3A1 LYS 72 HB3 -0.01 0.07 0.13 -0.04 1.79 1.94 1or3A1 LYS 72 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.31 1or3A1 LYS 72 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 1or3A1 LYS 72 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1or3A1 LYS 72 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 1or3A1 LYS 72 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1or3A1 LYS 72 HE3 -0.03 0.07 -0.05 -0.04 2.99 2.94 1or3A1 ALA 73 H 0.03 0.57 -0.14 -0.55 8.40 8.32 1or3A1 ALA 73 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1or3A1 ALA 73 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 1or3A1 TYR 74 H 0.18 0.56 -0.19 -0.55 8.29 8.29 1or3A1 TYR 74 HA 0.06 0.01 0.44 -0.75 4.56 4.31 1or3A1 TYR 74 HB2 0.16 0.10 0.10 -0.04 3.06 3.38 1or3A1 TYR 74 HB3 0.00 0.08 0.18 -0.04 2.98 3.21 1or3A1 TYR 74 HD2 0.08 0.04 0.01 -0.04 7.15 7.24 1or3A1 TYR 74 HE2 0.19 0.01 0.01 -0.04 6.85 7.02 1or3A1 LYS 75 H -0.04 0.72 -0.01 -0.55 8.42 8.54 1or3A1 LYS 75 HA -0.28 -0.00 0.45 -0.75 4.32 3.73 1or3A1 LYS 75 HB2 -0.18 0.11 0.15 -0.04 1.87 1.90 1or3A1 LYS 75 HB3 -0.13 0.07 0.05 -0.04 1.79 1.75 1or3A1 LYS 75 HG2 -0.26 -0.04 0.08 -0.04 1.46 1.20 1or3A1 LYS 75 HG3 -0.25 -0.01 -0.00 -0.04 1.46 1.15 1or3A1 LYS 75 HD2 -0.15 0.02 -0.07 -0.04 1.69 1.45 1or3A1 LYS 75 HD3 -0.14 -0.03 -0.09 -0.04 1.68 1.38 1or3A1 LYS 75 HE2 -0.35 -0.01 -0.02 -0.04 2.99 2.57 1or3A1 LYS 75 HE3 -0.37 -0.02 -0.06 -0.04 2.99 2.50 1or3A1 SER 76 H -0.03 0.47 -0.36 -0.55 8.46 7.99 1or3A1 SER 76 HA -0.02 0.02 0.48 -0.75 4.49 4.22 1or3A1 SER 76 HB2 0.00 0.13 0.16 -0.04 3.95 4.20 1or3A1 SER 76 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.84 1or3A1 GLU 77 H -0.01 0.47 -0.12 -0.55 8.60 8.40 1or3A1 GLU 77 HA 0.01 0.05 0.56 -0.75 4.29 4.15 1or3A1 GLU 77 HB2 0.05 0.02 0.14 -0.04 2.09 2.27 1or3A1 GLU 77 HB3 0.05 0.13 0.23 -0.04 1.99 2.36 1or3A1 GLU 77 HG2 0.05 -0.01 -0.16 -0.04 2.34 2.17 1or3A1 GLU 77 HG3 0.04 -0.03 0.07 -0.04 2.34 2.37 1or3A1 LEU 78 H -0.12 0.46 -0.12 -0.55 8.37 8.04 1or3A1 LEU 78 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 1or3A1 LEU 78 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 1or3A1 LEU 78 HB3 0.06 -0.00 -0.07 -0.04 1.64 1.59 1or3A1 LEU 78 HG -0.82 0.15 0.00 -0.04 1.64 0.93 1or3A1 LEU 78 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.76 1or3A1 LEU 78 HD23 -0.10 -0.04 0.00 -0.04 0.89 0.71 1or3A1 GLU 79 H 0.05 0.51 -0.12 -0.55 8.60 8.50 1or3A1 GLU 79 HA 0.08 0.00 0.38 -0.75 4.29 4.00 1or3A1 GLU 79 HB2 0.08 0.21 0.21 -0.04 2.09 2.54 1or3A1 GLU 79 HB3 0.03 0.10 0.03 -0.04 1.99 2.11 1or3A1 GLU 79 HG2 0.05 0.01 -0.00 -0.04 2.34 2.35 1or3A1 GLU 79 HG3 0.18 -0.05 0.05 -0.04 2.34 2.48 1or3A1 GLU 80 H -0.00 0.25 -0.54 -0.55 8.60 7.76 1or3A1 GLU 80 HA -0.00 0.03 0.51 -0.75 4.29 4.08 1or3A1 GLU 80 HB2 0.00 0.15 0.20 -0.04 2.09 2.39 1or3A1 GLU 80 HB3 -0.00 0.09 0.18 -0.04 1.99 2.22 1or3A1 GLU 80 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1or3A1 GLU 80 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 1or3A1 GLN 81 H -0.02 0.36 -0.13 -0.55 8.47 8.13 1or3A1 GLN 81 HA -0.02 0.12 0.62 -0.75 4.36 4.33 1or3A1 GLN 81 HB2 -0.02 -0.08 0.19 -0.04 2.15 2.20 1or3A1 GLN 81 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.04 1or3A1 GLN 81 HG2 -0.03 0.25 0.21 -0.04 2.40 2.78 1or3A1 GLN 81 HG3 -0.04 -0.10 -0.06 -0.04 2.39 2.15 1or3A1 GLN 81 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 1or3A1 GLN 81 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 1or3A1 LEU 82 H -0.07 0.31 -0.39 -0.55 8.37 7.67 1or3A1 LEU 82 HA -0.08 0.08 0.94 -0.75 4.35 4.53 1or3A1 LEU 82 HB2 -0.20 -0.05 0.06 -0.04 1.64 1.40 1or3A1 LEU 82 HB3 -0.20 0.16 0.08 -0.04 1.64 1.65 1or3A1 LEU 82 HG -0.14 0.06 -0.32 -0.04 1.64 1.21 1or3A1 LEU 82 HD13 -0.43 -0.01 -0.04 -0.04 0.93 0.41 1or3A1 LEU 82 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.67 1or3A1 THR 83 H -0.06 0.13 0.11 -0.55 8.28 7.90 1or3A1 THR 83 HA -0.03 0.15 0.27 -0.75 4.39 4.02 1or3A1 THR 83 HB -0.04 0.01 0.13 -0.04 4.32 4.38 1or3A1 THR 83 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 1or3A1 ALA 91 HA 0.03 -0.06 0.28 -0.75 4.34 3.84 1or3A1 ALA 91 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1or3A1 ARG 92 H 0.02 0.16 0.14 -0.55 8.46 8.23 1or3A1 ARG 92 HA 0.01 0.14 0.59 -0.75 4.34 4.32 1or3A1 ARG 92 HB2 0.01 0.07 0.15 -0.04 1.90 2.08 1or3A1 ARG 92 HB3 0.01 -0.00 0.07 -0.04 1.80 1.84 1or3A1 ARG 92 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.60 1or3A1 ARG 92 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 1or3A1 ARG 92 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1or3A1 ARG 92 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1or3A1 LEU 93 H 0.04 0.15 0.05 -0.55 8.37 8.06 1or3A1 LEU 93 HA 0.02 0.05 0.33 -0.75 4.35 4.00 1or3A1 LEU 93 HB2 0.09 -0.02 0.11 -0.04 1.64 1.77 1or3A1 LEU 93 HB3 0.19 0.09 -0.10 -0.04 1.64 1.77 1or3A1 LEU 93 HG 0.06 -0.02 0.03 -0.04 1.64 1.67 1or3A1 LEU 93 HD13 0.16 0.02 -0.12 -0.04 0.93 0.95 1or3A1 LEU 93 HD23 0.05 -0.00 0.02 -0.04 0.89 0.91 1or3A1 SER 94 H 0.06 0.08 -0.60 -0.55 8.46 7.46 1or3A1 SER 94 HA -0.19 0.05 0.33 -0.75 4.49 3.93 1or3A1 SER 94 HB2 0.11 -0.01 -0.03 -0.04 3.95 3.97 1or3A1 SER 94 HB3 0.01 0.11 -0.00 -0.04 3.93 4.01 1or3A1 LYS 95 H -0.02 0.35 -0.03 -0.55 8.42 8.17 1or3A1 LYS 95 HA -0.05 0.03 0.46 -0.75 4.32 4.01 1or3A1 LYS 95 HB2 -0.02 0.10 0.18 -0.04 1.87 2.09 1or3A1 LYS 95 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 1or3A1 LYS 95 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1or3A1 LYS 95 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.45 1or3A1 LYS 95 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1or3A1 LYS 95 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1or3A1 LYS 95 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1or3A1 LYS 95 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1or3A1 GLU 96 H -0.03 0.56 -0.14 -0.55 8.60 8.44 1or3A1 GLU 96 HA -0.03 0.01 0.42 -0.75 4.29 3.93 1or3A1 GLU 96 HB2 -0.03 0.15 0.09 -0.04 2.09 2.25 1or3A1 GLU 96 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 1or3A1 GLU 96 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 1or3A1 GLU 96 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 1or3A1 LEU 97 H -0.10 0.60 -0.17 -0.55 8.37 8.15 1or3A1 LEU 97 HA -0.12 -0.03 0.40 -0.75 4.35 3.85 1or3A1 LEU 97 HB2 -0.24 0.14 0.11 -0.04 1.64 1.60 1or3A1 LEU 97 HB3 -0.27 0.21 0.18 -0.04 1.64 1.72 1or3A1 LEU 97 HG -0.30 -0.03 -0.11 -0.04 1.64 1.17 1or3A1 LEU 97 HD13 -0.16 -0.04 -0.01 -0.04 0.93 0.67 1or3A1 LEU 97 HD23 -0.75 0.01 -0.06 -0.04 0.89 0.05 1or3A1 GLN 98 H -0.12 0.50 -0.16 -0.55 8.47 8.15 1or3A1 GLN 98 HA -0.12 0.00 0.38 -0.75 4.36 3.88 1or3A1 GLN 98 HB2 -0.08 0.13 0.22 -0.04 2.15 2.38 1or3A1 GLN 98 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 1or3A1 GLN 98 HG2 -0.06 -0.04 0.02 -0.04 2.40 2.27 1or3A1 GLN 98 HG3 -0.09 -0.01 0.05 -0.04 2.39 2.30 1or3A1 GLN 98 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.89 1or3A1 GLN 98 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.57 1or3A1 ALA 99 H -0.06 0.47 -0.19 -0.55 8.40 8.07 1or3A1 ALA 99 HA -0.05 -0.02 0.41 -0.75 4.34 3.93 1or3A1 ALA 99 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 1or3A1 ALA 100 H -0.07 0.68 -0.05 -0.55 8.40 8.42 1or3A1 ALA 100 HA -0.04 -0.02 0.48 -0.75 4.34 4.01 1or3A1 ALA 100 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 1or3A1 GLN 101 H -0.11 0.71 -0.17 -0.55 8.47 8.35 1or3A1 GLN 101 HA -0.18 -0.04 0.42 -0.75 4.36 3.80 1or3A1 GLN 101 HB2 -0.17 0.09 0.14 -0.04 2.15 2.17 1or3A1 GLN 101 HB3 -0.12 0.27 0.24 -0.04 2.02 2.37 1or3A1 GLN 101 HG2 -0.14 -0.05 -0.09 -0.04 2.40 2.08 1or3A1 GLN 101 HG3 -0.22 -0.07 0.02 -0.04 2.39 2.08 1or3A1 GLN 101 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.81 1or3A1 GLN 101 HE22 -0.11 -0.03 -0.03 -0.04 7.69 7.48 1or3A1 ALA 102 H -0.08 0.59 -0.05 -0.55 8.40 8.31 1or3A1 ALA 102 HA -0.07 -0.02 0.46 -0.75 4.34 3.96 1or3A1 ALA 102 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 1or3A1 ARG 103 H -0.05 0.61 -0.17 -0.55 8.46 8.30 1or3A1 ARG 103 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 1or3A1 ARG 103 HB2 -0.03 0.17 0.24 -0.04 1.90 2.24 1or3A1 ARG 103 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.78 1or3A1 ARG 103 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 1or3A1 ARG 103 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 1or3A1 ARG 103 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1or3A1 ARG 103 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1or3A1 LEU 104 H -0.06 0.54 -0.14 -0.55 8.37 8.17 1or3A1 LEU 104 HA -0.03 -0.00 0.43 -0.75 4.35 4.00 1or3A1 LEU 104 HB2 -0.02 0.06 0.06 -0.04 1.64 1.69 1or3A1 LEU 104 HB3 -0.10 0.13 0.13 -0.04 1.64 1.76 1or3A1 LEU 104 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 1or3A1 LEU 104 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 1or3A1 LEU 104 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 1or3A1 GLY 105 H -0.08 0.52 -0.12 -0.55 8.43 8.20 1or3A1 GLY 105 HA2 -0.11 -0.02 0.43 -0.51 4.01 3.81 1or3A1 GLY 105 HA3 -0.08 0.09 0.33 -0.51 4.01 3.84 1or3A1 ALA 106 H -0.06 0.70 -0.15 -0.55 8.40 8.35 1or3A1 ALA 106 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 1or3A1 ALA 106 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1or3A1 ASP 107 H -0.06 0.57 -0.15 -0.55 8.40 8.21 1or3A1 ASP 107 HA -0.03 0.00 0.44 -0.75 4.63 4.28 1or3A1 ASP 107 HB2 -0.07 0.16 0.22 -0.04 2.71 2.98 1or3A1 ASP 107 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.55 1or3A1 MET 108 H -0.14 0.58 -0.10 -0.55 8.47 8.26 1or3A1 MET 108 HA -0.10 -0.00 0.45 -0.75 4.52 4.11 1or3A1 MET 108 HB2 -0.25 0.15 0.17 -0.04 2.15 2.19 1or3A1 MET 108 HB3 -0.46 -0.07 0.06 -0.04 2.03 1.52 1or3A1 MET 108 HG2 -1.09 -0.06 0.04 -0.04 2.63 1.48 1or3A1 MET 108 HG3 -0.38 0.19 0.09 -0.04 2.56 2.43 1or3A1 MET 108 HE3 -0.17 0.02 -0.02 -0.04 2.10 1.89 1or3A1 GLU 109 H -0.06 0.53 -0.18 -0.55 8.60 8.34 1or3A1 GLU 109 HA -0.01 -0.01 0.45 -0.75 4.29 3.98 1or3A1 GLU 109 HB2 -0.04 0.12 0.14 -0.04 2.09 2.27 1or3A1 GLU 109 HB3 -0.03 0.09 0.14 -0.04 1.99 2.15 1or3A1 GLU 109 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 1or3A1 GLU 109 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 1or3A1 ASP 110 H -0.03 0.68 -0.14 -0.55 8.40 8.37 1or3A1 ASP 110 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 1or3A1 ASP 110 HB2 -0.03 0.20 0.18 -0.04 2.71 3.01 1or3A1 ASP 110 HB3 -0.03 0.07 0.07 -0.04 2.70 2.77 1or3A1 VAL 111 H 0.02 0.48 -0.22 -0.55 8.24 7.97 1or3A1 VAL 111 HA 0.00 0.02 0.40 -0.75 4.13 3.79 1or3A1 VAL 111 HB 0.20 0.17 0.21 -0.04 2.12 2.66 1or3A1 VAL 111 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 1or3A1 VAL 111 HG23 0.03 0.05 0.03 -0.04 0.95 1.03 1or3A1 CYS 112 H 0.07 0.56 -0.11 -0.55 8.50 8.47 1or3A1 CYS 112 HA 0.03 -0.05 0.37 -0.75 4.58 4.17 1or3A1 CYS 112 HB2 0.03 0.16 0.24 -0.04 2.97 3.36 1or3A1 CYS 112 HB3 0.03 -0.04 0.03 -0.04 2.97 2.94 1or3A1 GLY 113 H 0.01 0.87 -0.01 -0.55 8.43 8.75 1or3A1 GLY 113 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 1or3A1 GLY 113 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 1or3A1 ARG 114 H -0.01 0.58 -0.41 -0.55 8.46 8.07 1or3A1 ARG 114 HA 0.00 0.01 0.50 -0.75 4.34 4.09 1or3A1 ARG 114 HB2 -0.01 0.00 0.24 -0.04 1.90 2.09 1or3A1 ARG 114 HB3 0.02 0.00 -0.00 -0.04 1.80 1.78 1or3A1 ARG 114 HG2 -0.07 0.27 0.04 -0.04 1.67 1.87 1or3A1 ARG 114 HG3 -0.07 0.00 -0.04 -0.04 1.67 1.52 1or3A1 ARG 114 HD2 -0.07 0.00 0.04 -0.04 3.22 3.14 1or3A1 ARG 114 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.08 1or3A1 LEU 115 H 0.01 0.55 -0.01 -0.55 8.37 8.38 1or3A1 LEU 115 HA 0.04 0.02 0.53 -0.75 4.35 4.19 1or3A1 LEU 115 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 1or3A1 LEU 115 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 1or3A1 LEU 115 HG -0.03 0.13 0.03 -0.04 1.64 1.73 1or3A1 LEU 115 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1or3A1 LEU 115 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1or3A1 VAL 116 H 0.03 0.63 -0.06 -0.55 8.24 8.29 1or3A1 VAL 116 HA 0.04 0.01 0.42 -0.75 4.13 3.85 1or3A1 VAL 116 HB 0.02 0.10 0.14 -0.04 2.12 2.33 1or3A1 VAL 116 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1or3A1 VAL 116 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1or3A1 GLN 117 H 0.04 0.45 -0.29 -0.55 8.47 8.13 1or3A1 GLN 117 HA 0.02 0.02 0.42 -0.75 4.36 4.06 1or3A1 GLN 117 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 1or3A1 GLN 117 HB3 0.05 0.14 0.19 -0.04 2.02 2.36 1or3A1 GLN 117 HG2 0.03 -0.08 -0.20 -0.04 2.40 2.11 1or3A1 GLN 117 HG3 0.02 -0.02 0.02 -0.04 2.39 2.36 1or3A1 GLN 117 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.99 1or3A1 GLN 117 HE22 0.07 -0.05 -0.12 -0.04 7.69 7.55 1or3A1 TYR 118 H 0.17 0.48 -0.19 -0.55 8.29 8.20 1or3A1 TYR 118 HA 0.01 -0.01 0.42 -0.75 4.56 4.22 1or3A1 TYR 118 HB2 0.01 0.06 0.15 -0.04 3.06 3.23 1or3A1 TYR 118 HB3 -0.01 0.14 0.19 -0.04 2.98 3.27 1or3A1 TYR 118 HD2 -0.01 0.04 -0.11 -0.04 7.15 7.04 1or3A1 TYR 118 HE2 -0.02 -0.05 -0.13 -0.04 6.85 6.61 1or3A1 ARG 119 H 0.14 0.50 -0.20 -0.55 8.46 8.34 1or3A1 ARG 119 HA -0.05 -0.04 0.33 -0.75 4.34 3.83 1or3A1 ARG 119 HB2 0.08 0.03 0.08 -0.04 1.90 2.06 1or3A1 ARG 119 HB3 0.05 0.17 0.19 -0.04 1.80 2.16 1or3A1 ARG 119 HG2 0.00 0.01 -0.22 -0.04 1.67 1.42 1or3A1 ARG 119 HG3 0.01 -0.06 0.03 -0.04 1.67 1.60 1or3A1 ARG 119 HD2 0.02 0.07 -0.03 -0.04 3.22 3.24 1or3A1 ARG 119 HD3 0.04 0.16 0.12 -0.04 3.22 3.51 1or3A1 GLY 120 H -0.01 0.45 -0.19 -0.55 8.43 8.14 1or3A1 GLY 120 HA2 -0.03 0.01 0.37 -0.51 4.01 3.85 1or3A1 GLY 120 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 1or3A1 GLU 121 H -0.07 0.59 -0.12 -0.55 8.60 8.45 1or3A1 GLU 121 HA -0.06 0.03 0.41 -0.75 4.29 3.91 1or3A1 GLU 121 HB2 -0.14 0.06 0.18 -0.04 2.09 2.16 1or3A1 GLU 121 HB3 -0.07 -0.08 0.03 -0.04 1.99 1.83 1or3A1 GLU 121 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.24 1or3A1 GLU 121 HG3 -0.02 0.37 0.09 -0.04 2.34 2.74 1or3A1 VAL 122 H -0.30 0.69 -0.00 -0.55 8.24 8.08 1or3A1 VAL 122 HA -0.18 -0.00 0.43 -0.75 4.13 3.63 1or3A1 VAL 122 HB -0.36 0.15 0.16 -0.04 2.12 2.02 1or3A1 VAL 122 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.66 1or3A1 VAL 122 HG23 -0.61 -0.02 0.04 -0.04 0.95 0.32 1or3A1 GLN 123 H -0.10 0.61 -0.15 -0.55 8.47 8.28 1or3A1 GLN 123 HA -0.04 -0.03 0.44 -0.75 4.36 3.98 1or3A1 GLN 123 HB2 -0.04 0.18 0.14 -0.04 2.15 2.39 1or3A1 GLN 123 HB3 -0.03 -0.06 0.14 -0.04 2.02 2.03 1or3A1 GLN 123 HG2 -0.02 -0.07 0.08 -0.04 2.40 2.35 1or3A1 GLN 123 HG3 -0.04 0.03 0.11 -0.04 2.39 2.45 1or3A1 GLN 123 HE21 0.00 -0.01 0.05 -0.04 6.97 6.96 1or3A1 GLN 123 HE22 -0.00 -0.02 0.08 -0.04 7.69 7.71 1or3A1 ALA 124 H -0.06 0.38 -0.76 -0.55 8.40 7.41 1or3A1 ALA 124 HA -0.03 0.13 0.92 -0.75 4.34 4.62 1or3A1 ALA 124 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 1or3A1 MET 125 H -0.05 0.47 -0.09 -0.55 8.47 8.25 1or3A1 MET 125 HA -0.03 0.16 0.74 -0.75 4.52 4.64 1or3A1 MET 125 HB2 -0.06 0.15 0.17 -0.04 2.15 2.37 1or3A1 MET 125 HB3 -0.03 -0.10 0.09 -0.04 2.03 1.95 1or3A1 MET 125 HG2 -0.06 0.23 -0.03 -0.04 2.63 2.73 1or3A1 MET 125 HG3 -0.06 -0.08 -0.04 -0.04 2.56 2.34 1or3A1 MET 125 HE3 -0.02 -0.03 -0.02 -0.04 2.10 1.99 1or3A1 LEU 126 H -0.03 0.17 -0.27 -0.55 8.37 7.70 1or3A1 LEU 126 HA -0.02 0.03 0.31 -0.75 4.35 3.92 1or3A1 LEU 126 HB2 -0.01 0.09 -0.26 -0.04 1.64 1.41 1or3A1 LEU 126 HB3 -0.01 -0.02 0.19 -0.04 1.64 1.76 1or3A1 LEU 126 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 1or3A1 LEU 126 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1or3A1 LEU 126 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1or3A1 GLY 127 H -0.02 0.11 -0.09 -0.55 8.43 7.89 1or3A1 GLY 127 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1or3A1 GLY 127 HA3 -0.01 0.05 0.37 -0.51 4.01 3.92 1or3A1 GLN 128 H -0.02 0.39 -0.53 -0.55 8.47 7.77 1or3A1 GLN 128 HA -0.01 0.03 0.56 -0.75 4.36 4.19 1or3A1 GLN 128 HB2 -0.02 0.10 0.10 -0.04 2.15 2.28 1or3A1 GLN 128 HB3 -0.01 -0.09 0.09 -0.04 2.02 1.97 1or3A1 GLN 128 HG2 -0.01 0.24 0.07 -0.04 2.40 2.65 1or3A1 GLN 128 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.35 1or3A1 GLN 128 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 1or3A1 GLN 128 HE22 -0.01 0.17 -0.08 -0.04 7.69 7.73 1or3A1 SER 129 H -0.01 0.09 0.17 -0.55 8.46 8.17 1or3A1 SER 129 HA -0.00 0.04 0.39 -0.75 4.49 4.16 1or3A1 SER 129 HB2 -0.00 0.08 0.18 -0.04 3.95 4.18 1or3A1 SER 129 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 1or3A1 THR 130 H 0.01 0.15 0.20 -0.55 8.28 8.09 1or3A1 THR 130 HA -0.00 0.24 0.80 -0.75 4.39 4.68 1or3A1 THR 130 HB 0.04 -0.03 0.15 -0.04 4.32 4.44 1or3A1 THR 130 HG23 -0.03 0.05 -0.00 -0.04 1.22 1.19 1or3A1 GLU 131 H 0.01 0.08 -0.10 -0.55 8.60 8.05 1or3A1 GLU 131 HA 0.02 0.09 0.35 -0.75 4.29 4.00 1or3A1 GLU 131 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1or3A1 GLU 131 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 1or3A1 GLU 131 HG2 0.00 0.00 -0.15 -0.04 2.34 2.15 1or3A1 GLU 131 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1or3A1 GLU 132 H 0.01 0.16 -0.15 -0.55 8.60 8.07 1or3A1 GLU 132 HA 0.00 0.07 0.44 -0.75 4.29 4.05 1or3A1 GLU 132 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 1or3A1 GLU 132 HB3 0.00 0.04 0.02 -0.04 1.99 2.02 1or3A1 GLU 132 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1or3A1 GLU 132 HG3 0.00 -0.05 0.03 -0.04 2.34 2.29 1or3A1 LEU 133 H 0.04 0.17 -0.25 -0.55 8.37 7.78 1or3A1 LEU 133 HA 0.07 0.05 0.42 -0.75 4.35 4.13 1or3A1 LEU 133 HB2 0.09 0.16 0.19 -0.04 1.64 2.03 1or3A1 LEU 133 HB3 0.24 -0.01 -0.01 -0.04 1.64 1.82 1or3A1 LEU 133 HG 0.02 0.00 0.03 -0.04 1.64 1.65 1or3A1 LEU 133 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1or3A1 LEU 133 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.66 1or3A1 ARG 134 H 0.11 0.49 -0.10 -0.55 8.46 8.40 1or3A1 ARG 134 HA -0.05 0.03 0.51 -0.75 4.34 4.07 1or3A1 ARG 134 HB2 0.03 0.07 0.13 -0.04 1.90 2.09 1or3A1 ARG 134 HB3 -0.04 0.04 -0.02 -0.04 1.80 1.74 1or3A1 ARG 134 HG2 -0.18 0.00 0.04 -0.04 1.67 1.49 1or3A1 ARG 134 HG3 0.22 -0.03 -0.01 -0.04 1.67 1.82 1or3A1 ARG 134 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 1or3A1 ARG 134 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1or3A1 VAL 135 H 0.00 0.49 -0.06 -0.55 8.24 8.13 1or3A1 VAL 135 HA -0.04 0.05 0.46 -0.75 4.13 3.85 1or3A1 VAL 135 HB -0.02 0.09 0.19 -0.04 2.12 2.34 1or3A1 VAL 135 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1or3A1 VAL 135 HG23 -0.02 0.01 0.04 -0.04 0.95 0.95 1or3A1 ARG 136 H -0.02 0.43 -0.30 -0.55 8.46 8.01 1or3A1 ARG 136 HA -0.15 0.03 0.45 -0.75 4.34 3.91 1or3A1 ARG 136 HB2 -0.05 0.05 0.12 -0.04 1.90 1.97 1or3A1 ARG 136 HB3 -0.02 0.13 0.15 -0.04 1.80 2.01 1or3A1 ARG 136 HG2 -0.35 -0.02 -0.12 -0.04 1.67 1.13 1or3A1 ARG 136 HG3 -0.23 -0.03 0.04 -0.04 1.67 1.40 1or3A1 ARG 136 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1or3A1 ARG 136 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1or3A1 LEU 137 H -0.02 0.53 -0.02 -0.55 8.37 8.31 1or3A1 LEU 137 HA 0.07 0.01 0.44 -0.75 4.35 4.12 1or3A1 LEU 137 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1or3A1 LEU 137 HB3 -0.15 0.08 0.21 -0.04 1.64 1.73 1or3A1 LEU 137 HG -0.15 0.01 -0.22 -0.04 1.64 1.24 1or3A1 LEU 137 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1or3A1 LEU 137 HD23 -0.55 -0.01 -0.02 -0.04 0.89 0.27 1or3A1 ALA 138 H -0.08 0.65 -0.12 -0.55 8.40 8.30 1or3A1 ALA 138 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1or3A1 ALA 138 HB3 -0.06 0.05 0.12 -0.04 1.41 1.48 1or3A1 SER 139 H -0.08 0.46 -0.22 -0.55 8.46 8.08 1or3A1 SER 139 HA -0.02 -0.01 0.42 -0.75 4.49 4.13 1or3A1 SER 139 HB2 -0.06 0.00 0.13 -0.04 3.95 3.98 1or3A1 SER 139 HB3 -0.15 0.16 0.18 -0.04 3.93 4.08 1or3A1 HIS 140 H -0.05 0.51 -0.20 -0.55 8.41 8.12 1or3A1 HIS 140 HA -0.00 0.01 0.49 -0.75 4.63 4.37 1or3A1 HIS 140 HB2 -0.01 0.17 0.24 -0.04 3.26 3.62 1or3A1 HIS 140 HB3 -0.01 -0.06 -0.00 -0.04 3.20 3.08 1or3A1 HIS 140 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 1or3A1 HIS 140 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 1or3A1 LEU 141 H 0.05 0.65 -0.08 -0.55 8.37 8.44 1or3A1 LEU 141 HA 0.01 -0.01 0.48 -0.75 4.35 4.08 1or3A1 LEU 141 HB2 -0.02 0.18 0.15 -0.04 1.64 1.90 1or3A1 LEU 141 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.51 1or3A1 LEU 141 HG -0.01 0.19 0.02 -0.04 1.64 1.80 1or3A1 LEU 141 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1or3A1 LEU 141 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.78 1or3A1 ARG 142 H 0.02 0.54 -0.12 -0.55 8.46 8.35 1or3A1 ARG 142 HA 0.05 0.03 0.48 -0.75 4.34 4.15 1or3A1 ARG 142 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 1or3A1 ARG 142 HB3 0.04 0.00 0.03 -0.04 1.80 1.82 1or3A1 ARG 142 HG2 0.01 0.14 0.06 -0.04 1.67 1.83 1or3A1 ARG 142 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.56 1or3A1 ARG 142 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1or3A1 ARG 142 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1or3A1 LYS 143 H 0.05 0.46 -0.23 -0.55 8.42 8.14 1or3A1 LYS 143 HA 0.05 0.03 0.49 -0.75 4.32 4.13 1or3A1 LYS 143 HB2 0.07 0.18 0.22 -0.04 1.87 2.30 1or3A1 LYS 143 HB3 0.05 -0.05 0.00 -0.04 1.79 1.75 1or3A1 LYS 143 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 1or3A1 LYS 143 HG3 0.04 0.00 0.08 -0.04 1.46 1.54 1or3A1 LYS 143 HD2 0.08 0.00 0.02 -0.04 1.69 1.74 1or3A1 LYS 143 HD3 0.05 0.00 0.01 -0.04 1.68 1.69 1or3A1 LYS 143 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 1or3A1 LYS 143 HE3 0.08 0.21 -0.16 -0.04 2.99 3.07 1or3A1 LEU 144 H 0.03 0.51 -0.11 -0.55 8.37 8.26 1or3A1 LEU 144 HA 0.01 0.02 0.46 -0.75 4.35 4.09 1or3A1 LEU 144 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 1or3A1 LEU 144 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1or3A1 LEU 144 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 1or3A1 LEU 144 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 1or3A1 LEU 144 HD23 -0.02 0.02 0.08 -0.04 0.89 0.92 1or3A1 ARG 145 H 0.03 0.45 -0.39 -0.55 8.46 8.00 1or3A1 ARG 145 HA -0.09 -0.00 0.48 -0.75 4.34 3.98 1or3A1 ARG 145 HB2 0.13 0.20 0.19 -0.04 1.90 2.38 1or3A1 ARG 145 HB3 0.38 -0.06 0.01 -0.04 1.80 2.09 1or3A1 ARG 145 HG2 -0.09 -0.08 0.02 -0.04 1.67 1.48 1or3A1 ARG 145 HG3 -0.07 0.07 0.05 -0.04 1.67 1.68 1or3A1 ARG 145 HD2 0.05 -0.04 -0.09 -0.04 3.22 3.10 1or3A1 ARG 145 HD3 0.09 0.03 -0.04 -0.04 3.22 3.25 1or3A1 LYS 146 H 0.10 0.42 -0.21 -0.55 8.42 8.17 1or3A1 LYS 146 HA 0.15 0.02 0.47 -0.75 4.32 4.21 1or3A1 LYS 146 HB2 0.07 0.00 0.20 -0.04 1.87 2.10 1or3A1 LYS 146 HB3 0.07 0.00 0.04 -0.04 1.79 1.86 1or3A1 LYS 146 HG2 0.08 0.00 0.09 -0.04 1.46 1.59 1or3A1 LYS 146 HG3 0.06 0.00 0.05 -0.04 1.46 1.52 1or3A1 LYS 146 HD2 0.07 0.00 0.05 -0.04 1.69 1.77 1or3A1 LYS 146 HD3 0.11 -0.03 0.02 -0.04 1.68 1.74 1or3A1 LYS 146 HE2 0.07 0.04 0.00 -0.04 2.99 3.06 1or3A1 LYS 146 HE3 0.05 0.00 0.01 -0.04 2.99 3.00 1or3A1 ARG 147 H 0.07 0.32 -0.35 -0.55 8.46 7.95 1or3A1 ARG 147 HA 0.06 0.03 0.49 -0.75 4.34 4.17 1or3A1 ARG 147 HB2 0.03 0.13 0.22 -0.04 1.90 2.23 1or3A1 ARG 147 HB3 0.03 -0.04 0.00 -0.04 1.80 1.75 1or3A1 ARG 147 HG2 0.03 -0.04 0.03 -0.04 1.67 1.64 1or3A1 ARG 147 HG3 0.04 0.06 0.02 -0.04 1.67 1.75 1or3A1 ARG 147 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1or3A1 ARG 147 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 1or3A1 LEU 148 H 0.08 0.57 -0.07 -0.55 8.37 8.42 1or3A1 LEU 148 HA 0.08 -0.00 0.43 -0.75 4.35 4.10 1or3A1 LEU 148 HB2 0.01 0.11 0.21 -0.04 1.64 1.94 1or3A1 LEU 148 HB3 0.13 -0.05 0.01 -0.04 1.64 1.69 1or3A1 LEU 148 HG -0.09 0.11 0.03 -0.04 1.64 1.65 1or3A1 LEU 148 HD13 -0.47 -0.02 -0.07 -0.04 0.93 0.33 1or3A1 LEU 148 HD23 -0.13 -0.03 0.01 -0.04 0.89 0.70 1or3A1 LEU 149 H 0.33 0.49 -0.27 -0.55 8.37 8.37 1or3A1 LEU 149 HA 0.28 0.01 0.38 -0.75 4.35 4.27 1or3A1 LEU 149 HB2 0.17 0.17 0.19 -0.04 1.64 2.13 1or3A1 LEU 149 HB3 0.10 -0.04 0.00 -0.04 1.64 1.66 1or3A1 LEU 149 HG 0.45 0.24 0.10 -0.04 1.64 2.39 1or3A1 LEU 149 HD13 0.08 -0.02 0.01 -0.04 0.93 0.95 1or3A1 LEU 149 HD23 -0.16 -0.03 0.01 -0.04 0.89 0.68 1or3A1 ARG 150 H 0.12 0.46 -0.06 -0.55 8.46 8.42 1or3A1 ARG 150 HA 0.08 0.05 0.53 -0.75 4.34 4.25 1or3A1 ARG 150 HB2 0.05 -0.04 0.06 -0.04 1.90 1.94 1or3A1 ARG 150 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 1or3A1 ARG 150 HG2 0.07 0.11 0.21 -0.04 1.67 2.02 1or3A1 ARG 150 HG3 0.05 -0.03 -0.08 -0.04 1.67 1.57 1or3A1 ARG 150 HD2 0.04 -0.04 0.01 -0.04 3.22 3.18 1or3A1 ARG 150 HD3 0.06 0.10 0.00 -0.04 3.22 3.34 1or3A1 ASP 151 H 0.10 0.60 -0.17 -0.55 8.40 8.38 1or3A1 ASP 151 HA 0.06 0.03 0.47 -0.75 4.63 4.43 1or3A1 ASP 151 HB2 0.08 0.17 0.17 -0.04 2.71 3.08 1or3A1 ASP 151 HB3 0.04 -0.08 -0.07 -0.04 2.70 2.56 1or3A1 ALA 152 H 0.18 0.65 -0.08 -0.55 8.40 8.59 1or3A1 ALA 152 HA 0.29 0.03 0.52 -0.75 4.34 4.42 1or3A1 ALA 152 HB3 0.29 0.02 0.12 -0.04 1.41 1.80 1or3A1 ASP 153 H 0.13 0.50 -0.12 -0.55 8.40 8.37 1or3A1 ASP 153 HA 0.10 -0.00 0.43 -0.75 4.63 4.40 1or3A1 ASP 153 HB2 0.06 0.08 0.17 -0.04 2.71 2.98 1or3A1 ASP 153 HB3 0.07 0.10 0.18 -0.04 2.70 3.01 1or3A1 ASP 154 H 0.09 0.48 -0.36 -0.55 8.40 8.06 1or3A1 ASP 154 HA 0.06 0.02 0.47 -0.75 4.63 4.42 1or3A1 ASP 154 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 1or3A1 ASP 154 HB3 0.05 0.11 0.15 -0.04 2.70 2.96 1or3A1 LEU 155 H 0.11 0.45 -0.18 -0.55 8.37 8.20 1or3A1 LEU 155 HA 0.01 0.00 0.46 -0.75 4.35 4.07 1or3A1 LEU 155 HB2 -0.00 0.12 0.12 -0.04 1.64 1.83 1or3A1 LEU 155 HB3 0.19 0.10 0.19 -0.04 1.64 2.07 1or3A1 LEU 155 HG -0.37 -0.03 -0.11 -0.04 1.64 1.09 1or3A1 LEU 155 HD13 -0.19 -0.03 -0.04 -0.04 0.93 0.63 1or3A1 LEU 155 HD23 -0.50 0.00 -0.03 -0.04 0.89 0.32 1or3A1 GLN 156 H 0.25 0.65 -0.12 -0.55 8.47 8.70 1or3A1 GLN 156 HA 0.42 0.02 0.44 -0.75 4.36 4.48 1or3A1 GLN 156 HB2 0.24 0.05 0.11 -0.04 2.15 2.51 1or3A1 GLN 156 HB3 0.14 0.10 0.17 -0.04 2.02 2.39 1or3A1 GLN 156 HG2 0.09 0.00 -0.15 -0.04 2.40 2.30 1or3A1 GLN 156 HG3 0.15 -0.04 0.03 -0.04 2.39 2.49 1or3A1 GLN 156 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 1or3A1 GLN 156 HE22 0.05 0.05 -0.02 -0.04 7.69 7.74 1or3A1 LYS 157 H 0.11 0.54 -0.10 -0.55 8.42 8.42 1or3A1 LYS 157 HA 0.08 0.04 0.45 -0.75 4.32 4.14 1or3A1 LYS 157 HB2 0.06 0.07 0.09 -0.04 1.87 2.05 1or3A1 LYS 157 HB3 0.05 -0.04 0.08 -0.04 1.79 1.84 1or3A1 LYS 157 HG2 0.06 -0.09 0.05 -0.04 1.46 1.44 1or3A1 LYS 157 HG3 0.06 0.46 0.17 -0.04 1.46 2.11 1or3A1 LYS 157 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 1or3A1 LYS 157 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 1or3A1 LYS 157 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1or3A1 LYS 157 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1or3A1 ARG 158 H 0.08 0.37 -0.38 -0.55 8.46 7.98 1or3A1 ARG 158 HA 0.05 0.05 0.57 -0.75 4.34 4.26 1or3A1 ARG 158 HB2 0.01 0.12 0.20 -0.04 1.90 2.20 1or3A1 ARG 158 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.67 1or3A1 ARG 158 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1or3A1 ARG 158 HG3 0.03 0.08 0.04 -0.04 1.67 1.77 1or3A1 ARG 158 HD2 -0.01 0.03 -0.10 -0.04 3.22 3.10 1or3A1 ARG 158 HD3 -0.03 -0.06 -0.14 -0.04 3.22 2.95 1or3A1 LEU 159 H 0.11 0.60 -0.05 -0.55 8.37 8.49 1or3A1 LEU 159 HA 0.06 0.01 0.45 -0.75 4.35 4.12 1or3A1 LEU 159 HB2 0.28 0.16 0.21 -0.04 1.64 2.25 1or3A1 LEU 159 HB3 0.33 -0.07 0.01 -0.04 1.64 1.86 1or3A1 LEU 159 HG -0.01 0.08 0.10 -0.04 1.64 1.77 1or3A1 LEU 159 HD13 0.29 -0.03 -0.04 -0.04 0.93 1.11 1or3A1 LEU 159 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.72 1or3A1 ALA 160 H 0.14 0.32 -0.42 -0.55 8.40 7.89 1or3A1 ALA 160 HA 0.13 0.02 0.45 -0.75 4.34 4.19 1or3A1 ALA 160 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1or3A1 VAL 161 H 0.09 0.26 -0.21 -0.55 8.24 7.83 1or3A1 VAL 161 HA 0.06 0.08 0.54 -0.75 4.13 4.05 1or3A1 VAL 161 HB 0.08 0.04 0.17 -0.04 2.12 2.37 1or3A1 VAL 161 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 1or3A1 VAL 161 HG23 0.05 0.04 0.07 -0.04 0.95 1.06 1or3A1 TYR 162 H 0.18 0.37 -0.20 -0.55 8.29 8.09 1or3A1 TYR 162 HA -0.01 -0.04 0.28 -0.75 4.56 4.03 1or3A1 TYR 162 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 1or3A1 TYR 162 HB3 -0.03 0.10 0.08 -0.04 2.98 3.10 1or3A1 TYR 162 HD2 -0.06 -0.03 -0.11 -0.04 7.15 6.90 1or3A1 TYR 162 HE2 -0.06 -0.06 -0.11 -0.04 6.85 6.58 1or3A1 GLN 163 H 0.11 0.23 -0.38 -0.55 8.47 7.88 1or3A1 GLN 163 HA -0.04 -0.10 0.33 -0.75 4.36 3.80 1or3A1 GLN 163 HB2 0.05 0.24 0.04 -0.04 2.15 2.45 1or3A1 GLN 163 HB3 0.03 -0.10 -0.04 -0.04 2.02 1.87 1or3A1 GLN 163 HG2 0.07 -0.06 0.07 -0.04 2.40 2.44 1or3A1 GLN 163 HG3 0.13 0.18 0.12 -0.04 2.39 2.79 1or3A1 GLN 163 HE21 0.12 -0.06 0.01 -0.04 6.97 7.00 1or3A1 GLN 163 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 1or3A1 ALA 164 H -0.09 0.09 0.07 -0.55 8.40 7.92 1or3A1 ALA 164 HA -0.08 0.18 0.34 -0.75 4.34 4.02 1or3A1 ALA 164 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.38