============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 -24.970 12.160 -6.516 -99.200 -91.000 TRP6 14 1.020 -24.222 10.167 -5.407 -99.200 -91.000 HIS 20 0.900 -33.955 7.545 -4.398 -99.200 -91.000 TYR 24 0.840 -29.432 4.508 -1.927 -99.200 -91.000 PHE 33 1.000 -18.906 -2.245 13.913 -99.200 -91.000 PHE 36 1.000 -11.680 -2.865 5.550 -99.200 -91.000 TYR 42 0.840 -9.398 6.384 13.128 -99.200 -91.000 PHE 43 1.000 -13.050 4.937 20.602 -99.200 -91.000 HIS 45 0.900 -20.294 11.884 16.045 -99.200 -91.000 PHE 46 1.000 -21.738 6.997 13.789 -99.200 -91.000 HIS 50 0.900 -28.442 -1.900 13.014 -99.200 -91.000 HIS 58 0.900 -21.480 9.772 7.941 -99.200 -91.000 HIS 72 0.900 -19.419 24.104 -6.098 -99.200 -91.000 HIS 87 0.900 -12.500 13.531 6.915 -99.200 -91.000 HIS 89 0.900 -5.266 20.617 12.674 -99.200 -91.000 PHE 98 1.000 -9.396 9.269 1.919 -99.200 -91.000 HIS 103 0.900 -16.190 -3.056 -3.275 -99.200 -91.000 HIS 112 0.900 -30.634 1.075 -3.644 -99.200 -91.000 PHE 117 1.000 -27.121 -4.761 -14.755 -99.200 -91.000 HIS 122 0.900 -20.648 -1.493 -13.004 -99.200 -91.000 PHE 128 1.000 -17.070 13.040 -8.474 -99.200 -91.000 TYR 140 0.840 3.509 18.969 0.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h35A16 VAL 1 HA -0.06 -0.04 0.17 -0.75 4.13 3.44 2h35A16 VAL 1 HB -0.16 -0.03 -0.03 -0.04 2.12 1.86 2h35A16 VAL 1 HG13 -0.12 -0.02 -0.02 -0.04 0.97 0.78 2h35A16 VAL 1 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.82 2h35A16 LEU 2 H -0.06 0.31 0.11 -0.55 8.37 8.19 2h35A16 LEU 2 HA -0.05 0.14 0.85 -0.75 4.35 4.54 2h35A16 LEU 2 HB2 -0.01 0.11 0.03 -0.04 1.64 1.72 2h35A16 LEU 2 HB3 -0.02 -0.19 0.14 -0.04 1.64 1.54 2h35A16 LEU 2 HG -0.22 -0.00 -0.23 -0.04 1.64 1.14 2h35A16 LEU 2 HD13 -0.35 0.00 -0.01 -0.04 0.93 0.54 2h35A16 LEU 2 HD23 -0.16 0.04 -0.17 -0.04 0.89 0.56 2h35A16 SER 3 H -0.00 0.01 0.12 -0.55 8.46 8.04 2h35A16 SER 3 HA -0.00 0.28 0.74 -0.75 4.49 4.75 2h35A16 SER 3 HB2 0.00 0.08 0.14 -0.04 3.95 4.13 2h35A16 SER 3 HB3 0.00 0.01 0.09 -0.04 3.93 4.00 2h35A16 PRO 4 HA 0.01 0.18 0.41 -0.51 4.44 4.54 2h35A16 PRO 4 HB2 0.01 -0.09 0.18 -0.04 2.28 2.34 2h35A16 PRO 4 HB3 0.01 0.11 0.11 -0.04 2.02 2.20 2h35A16 PRO 4 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 2h35A16 PRO 4 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 2h35A16 PRO 4 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2h35A16 PRO 4 HD3 0.00 0.23 0.25 -0.04 3.65 4.09 2h35A16 ALA 5 H 0.01 0.21 0.06 -0.55 8.40 8.13 2h35A16 ALA 5 HA 0.01 0.05 0.36 -0.75 4.34 4.01 2h35A16 ALA 5 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2h35A16 ASP 6 H 0.02 0.03 -0.61 -0.55 8.40 7.29 2h35A16 ASP 6 HA 0.04 0.00 0.27 -0.75 4.63 4.19 2h35A16 ASP 6 HB2 0.04 0.36 0.01 -0.04 2.71 3.09 2h35A16 ASP 6 HB3 0.07 0.02 0.06 -0.04 2.70 2.82 2h35A16 LYS 7 H 0.03 0.54 -0.51 -0.55 8.42 7.94 2h35A16 LYS 7 HA 0.02 0.09 0.67 -0.75 4.32 4.34 2h35A16 LYS 7 HB2 0.02 -0.02 0.20 -0.04 1.87 2.02 2h35A16 LYS 7 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2h35A16 LYS 7 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.47 2h35A16 LYS 7 HG3 0.04 0.17 0.11 -0.04 1.46 1.74 2h35A16 LYS 7 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 2h35A16 LYS 7 HD3 0.04 0.06 -0.01 -0.04 1.68 1.73 2h35A16 LYS 7 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 2h35A16 LYS 7 HE3 0.02 0.00 -0.13 -0.04 2.99 2.84 2h35A16 THR 8 H 0.01 0.32 0.12 -0.55 8.28 8.18 2h35A16 THR 8 HA -0.00 0.04 0.34 -0.75 4.39 4.01 2h35A16 THR 8 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 2h35A16 THR 8 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 2h35A16 ASN 9 H -0.00 0.63 -0.64 -0.55 8.53 7.97 2h35A16 ASN 9 HA -0.00 0.03 0.49 -0.75 4.76 4.52 2h35A16 ASN 9 HB2 -0.00 0.12 -0.06 -0.04 2.88 2.91 2h35A16 ASN 9 HB3 0.00 -0.16 -0.16 -0.04 2.79 2.44 2h35A16 ASN 9 HD21 0.02 -0.05 -0.12 -0.04 7.03 6.83 2h35A16 ASN 9 HD22 0.01 0.00 -0.21 -0.04 7.74 7.50 2h35A16 VAL 10 H -0.06 0.37 -0.12 -0.55 8.24 7.89 2h35A16 VAL 10 HA -0.16 -0.01 0.52 -0.75 4.13 3.73 2h35A16 VAL 10 HB -0.27 0.08 0.30 -0.04 2.12 2.19 2h35A16 VAL 10 HG13 -0.92 -0.02 -0.10 -0.04 0.97 -0.10 2h35A16 VAL 10 HG23 -0.23 -0.01 0.07 -0.04 0.95 0.74 2h35A16 LYS 11 H -0.07 0.95 0.07 -0.55 8.42 8.81 2h35A16 LYS 11 HA 0.04 0.02 0.27 -0.75 4.32 3.90 2h35A16 LYS 11 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.80 2h35A16 LYS 11 HB3 0.02 0.00 -0.09 -0.04 1.79 1.67 2h35A16 LYS 11 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.35 2h35A16 LYS 11 HG3 0.00 0.01 -0.03 -0.04 1.46 1.39 2h35A16 LYS 11 HD2 -0.11 -0.08 -0.02 -0.04 1.69 1.44 2h35A16 LYS 11 HD3 -0.03 -0.10 -0.29 -0.04 1.68 1.22 2h35A16 LYS 11 HE2 -0.03 0.08 -0.06 -0.04 2.99 2.94 2h35A16 LYS 11 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2h35A16 ALA 12 H 0.01 0.34 -0.63 -0.55 8.40 7.57 2h35A16 ALA 12 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2h35A16 ALA 12 HB3 0.01 0.05 0.14 -0.04 1.41 1.56 2h35A16 ALA 13 H 0.04 0.45 0.01 -0.55 8.40 8.35 2h35A16 ALA 13 HA 0.07 0.04 0.45 -0.75 4.34 4.15 2h35A16 ALA 13 HB3 0.11 0.02 0.15 -0.04 1.41 1.65 2h35A16 TRP 14 H 0.28 0.77 -0.35 -0.55 7.97 8.12 2h35A16 TRP 14 HA -0.06 -0.07 0.42 -0.75 4.62 4.16 2h35A16 TRP 14 HB2 -0.12 0.23 -0.03 -0.04 3.23 3.27 2h35A16 TRP 14 HB3 -0.09 0.02 -0.07 -0.04 3.23 3.04 2h35A16 TRP 14 HD1 -0.11 0.03 -0.07 -0.04 7.22 7.03 2h35A16 TRP 14 HE1 -0.10 0.00 -0.10 -0.04 10.20 9.97 2h35A16 TRP 14 HE3 -0.06 -0.02 -0.32 -0.04 7.59 7.15 2h35A16 TRP 14 HZ2 -0.06 -0.02 -0.01 -0.04 7.44 7.30 2h35A16 TRP 14 HZ3 -0.00 0.03 -0.10 -0.04 7.13 7.02 2h35A16 TRP 14 HH2 -0.01 0.00 -0.09 -0.04 7.19 7.06 2h35A16 GLY 15 H 0.12 0.46 -0.48 -0.55 8.43 7.98 2h35A16 GLY 15 HA2 -0.01 -0.02 0.49 -0.51 4.01 3.96 2h35A16 GLY 15 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 2h35A16 LYS 16 H 0.04 0.33 -0.09 -0.55 8.42 8.14 2h35A16 LYS 16 HA 0.05 0.10 0.61 -0.75 4.32 4.32 2h35A16 LYS 16 HB2 0.08 0.03 0.10 -0.04 1.87 2.04 2h35A16 LYS 16 HB3 0.07 -0.02 0.06 -0.04 1.79 1.85 2h35A16 LYS 16 HG2 0.03 0.18 0.13 -0.04 1.46 1.76 2h35A16 LYS 16 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 2h35A16 LYS 16 HD2 0.02 -0.05 -0.34 -0.04 1.69 1.28 2h35A16 LYS 16 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2h35A16 LYS 16 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2h35A16 LYS 16 HE3 0.04 0.04 -0.00 -0.04 2.99 3.02 2h35A16 VAL 17 H 0.03 0.58 0.12 -0.55 8.24 8.42 2h35A16 VAL 17 HA 0.24 0.03 0.34 -0.75 4.13 3.98 2h35A16 VAL 17 HB -0.34 0.03 0.07 -0.04 2.12 1.84 2h35A16 VAL 17 HG13 -0.54 -0.04 -0.24 -0.04 0.97 0.11 2h35A16 VAL 17 HG23 0.26 -0.02 0.04 -0.04 0.95 1.19 2h35A16 GLY 18 H -0.34 0.32 -0.54 -0.55 8.43 7.32 2h35A16 GLY 18 HA2 -0.63 -0.16 0.33 -0.51 4.01 3.05 2h35A16 GLY 18 HA3 -0.38 0.20 0.26 -0.51 4.01 3.58 2h35A16 ALA 19 H -0.42 0.08 0.16 -0.55 8.40 7.68 2h35A16 ALA 19 HA -0.29 -0.04 0.45 -0.75 4.34 3.70 2h35A16 ALA 19 HB3 -0.46 0.05 0.01 -0.04 1.41 0.97 2h35A16 HIS 20 H -0.89 1.15 -1.00 -0.55 8.41 7.12 2h35A16 HIS 20 HA -0.49 0.04 0.82 -0.75 4.63 4.24 2h35A16 HIS 20 HB2 -0.57 0.01 0.16 -0.04 3.26 2.83 2h35A16 HIS 20 HB3 -0.44 -0.13 0.18 -0.04 3.20 2.76 2h35A16 HIS 20 HD2 -0.15 -0.09 -0.21 -0.04 6.97 6.47 2h35A16 HIS 20 HE1 -0.04 -0.05 0.08 -0.04 7.75 7.68 2h35A16 ALA 21 H -0.56 0.02 -0.46 -0.55 8.40 6.86 2h35A16 ALA 21 HA -0.62 0.17 0.54 -0.75 4.34 3.68 2h35A16 ALA 21 HB3 -0.79 0.02 -0.09 -0.04 1.41 0.51 2h35A16 GLY 22 H -0.30 0.16 -0.13 -0.55 8.43 7.62 2h35A16 GLY 22 HA2 -0.09 0.18 -0.06 -0.51 4.01 3.53 2h35A16 GLY 22 HA3 -0.13 0.08 0.14 -0.51 4.01 3.59 2h35A16 GLU 23 H -0.33 0.04 -1.09 -0.55 8.60 6.67 2h35A16 GLU 23 HA -0.07 0.12 0.63 -0.75 4.29 4.22 2h35A16 GLU 23 HB2 -0.30 0.12 0.05 -0.04 2.09 1.92 2h35A16 GLU 23 HB3 -0.07 -0.01 0.01 -0.04 1.99 1.89 2h35A16 GLU 23 HG2 -0.13 -0.02 -0.13 -0.04 2.34 2.01 2h35A16 GLU 23 HG3 -0.29 -0.08 -0.09 -0.04 2.34 1.84 2h35A16 TYR 24 H -0.50 0.47 0.01 -0.55 8.29 7.72 2h35A16 TYR 24 HA -0.02 0.01 0.35 -0.75 4.56 4.14 2h35A16 TYR 24 HB2 -0.00 0.03 0.10 -0.04 3.06 3.16 2h35A16 TYR 24 HB3 0.05 -0.04 0.07 -0.04 2.98 3.02 2h35A16 TYR 24 HD2 -0.07 -0.13 -0.01 -0.04 7.15 6.91 2h35A16 TYR 24 HE2 -0.17 -0.04 0.04 -0.04 6.85 6.64 2h35A16 GLY 25 H 0.03 0.52 -0.36 -0.55 8.43 8.08 2h35A16 GLY 25 HA2 0.15 0.03 0.37 -0.51 4.01 4.04 2h35A16 GLY 25 HA3 0.11 0.12 0.31 -0.51 4.01 4.04 2h35A16 ALA 26 H 0.05 0.36 -0.45 -0.55 8.40 7.81 2h35A16 ALA 26 HA 0.03 0.08 0.59 -0.75 4.34 4.28 2h35A16 ALA 26 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 2h35A16 GLU 27 H 0.05 0.52 0.03 -0.55 8.60 8.65 2h35A16 GLU 27 HA 0.01 -0.05 0.30 -0.75 4.29 3.80 2h35A16 GLU 27 HB2 0.07 0.10 0.01 -0.04 2.09 2.23 2h35A16 GLU 27 HB3 0.03 -0.00 0.04 -0.04 1.99 2.01 2h35A16 GLU 27 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 2h35A16 GLU 27 HG3 0.05 0.18 0.05 -0.04 2.34 2.58 2h35A16 ALA 28 H 0.07 0.27 -1.06 -0.55 8.40 7.13 2h35A16 ALA 28 HA 0.07 0.03 0.22 -0.75 4.34 3.91 2h35A16 ALA 28 HB3 0.09 0.05 0.03 -0.04 1.41 1.54 2h35A16 LEU 29 H 0.00 0.77 -0.20 -0.55 8.37 8.40 2h35A16 LEU 29 HA 0.06 0.05 0.52 -0.75 4.35 4.22 2h35A16 LEU 29 HB2 -0.08 -0.05 0.15 -0.04 1.64 1.61 2h35A16 LEU 29 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 2h35A16 LEU 29 HG -0.14 0.21 0.24 -0.04 1.64 1.92 2h35A16 LEU 29 HD13 -0.75 -0.03 0.04 -0.04 0.93 0.15 2h35A16 LEU 29 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 2h35A16 GLU 30 H 0.03 0.25 -0.06 -0.55 8.60 8.27 2h35A16 GLU 30 HA 0.15 0.04 0.29 -0.75 4.29 4.02 2h35A16 GLU 30 HB2 0.05 0.08 -0.01 -0.04 2.09 2.17 2h35A16 GLU 30 HB3 0.12 0.03 0.01 -0.04 1.99 2.11 2h35A16 GLU 30 HG2 0.05 0.02 -0.08 -0.04 2.34 2.28 2h35A16 GLU 30 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2h35A16 ARG 31 H 0.10 0.14 -1.05 -0.55 8.46 7.10 2h35A16 ARG 31 HA 0.12 0.07 0.44 -0.75 4.34 4.22 2h35A16 ARG 31 HB2 0.08 0.21 0.05 -0.04 1.90 2.20 2h35A16 ARG 31 HB3 0.10 0.04 0.02 -0.04 1.80 1.92 2h35A16 ARG 31 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 2h35A16 ARG 31 HG3 0.11 -0.04 0.03 -0.04 1.67 1.74 2h35A16 ARG 31 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.08 2h35A16 ARG 31 HD3 0.06 0.01 -0.12 -0.04 3.22 3.13 2h35A16 MET 32 H 0.14 0.42 -0.09 -0.55 8.47 8.39 2h35A16 MET 32 HA 0.23 0.04 0.61 -0.75 4.52 4.65 2h35A16 MET 32 HB2 0.14 0.04 0.05 -0.04 2.15 2.34 2h35A16 MET 32 HB3 0.04 -0.06 0.08 -0.04 2.03 2.04 2h35A16 MET 32 HG2 0.09 -0.03 0.13 -0.04 2.63 2.78 2h35A16 MET 32 HG3 0.12 0.18 0.38 -0.04 2.56 3.20 2h35A16 MET 32 HE3 0.08 0.00 0.03 -0.04 2.10 2.18 2h35A16 PHE 33 H 0.29 0.48 0.02 -0.55 8.34 8.58 2h35A16 PHE 33 HA 0.11 0.16 0.26 -0.75 4.62 4.39 2h35A16 PHE 33 HB2 0.10 -0.05 0.02 -0.04 3.15 3.18 2h35A16 PHE 33 HB3 0.10 0.02 -0.04 -0.04 3.06 3.10 2h35A16 PHE 33 HD2 0.07 0.00 -0.22 -0.04 7.28 7.09 2h35A16 PHE 33 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2h35A16 PHE 33 HZ 0.02 -0.00 0.02 -0.04 7.32 7.32 2h35A16 LEU 34 H 0.22 0.02 -1.43 -0.55 8.37 6.64 2h35A16 LEU 34 HA 0.05 0.05 0.47 -0.75 4.35 4.18 2h35A16 LEU 34 HB2 0.14 0.20 0.09 -0.04 1.64 2.03 2h35A16 LEU 34 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 2h35A16 LEU 34 HG 0.28 -0.01 -0.09 -0.04 1.64 1.78 2h35A16 LEU 34 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 2h35A16 LEU 34 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.94 2h35A16 SER 35 H 0.13 0.22 0.11 -0.55 8.46 8.37 2h35A16 SER 35 HA -0.09 0.08 0.58 -0.75 4.49 4.31 2h35A16 SER 35 HB2 0.24 0.00 0.17 -0.04 3.95 4.32 2h35A16 SER 35 HB3 -0.13 -0.04 0.05 -0.04 3.93 3.77 2h35A16 PHE 36 H 0.23 0.83 -0.01 -0.55 8.34 8.84 2h35A16 PHE 36 HA -0.05 0.17 0.87 -0.75 4.62 4.86 2h35A16 PHE 36 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 2h35A16 PHE 36 HB3 0.01 -0.14 0.01 -0.04 3.06 2.90 2h35A16 PHE 36 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 2h35A16 PHE 36 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 2h35A16 PHE 36 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 2h35A16 PRO 37 HA -0.44 0.22 0.48 -0.51 4.44 4.19 2h35A16 PRO 37 HB2 -0.20 -0.03 -0.01 -0.04 2.28 2.00 2h35A16 PRO 37 HB3 -0.33 0.16 0.05 -0.04 2.02 1.86 2h35A16 PRO 37 HG2 -0.12 -0.04 0.02 -0.04 2.03 1.85 2h35A16 PRO 37 HG3 -0.16 0.10 0.02 -0.04 2.03 1.95 2h35A16 PRO 37 HD2 -0.14 -0.01 0.21 -0.04 3.68 3.70 2h35A16 PRO 37 HD3 -0.20 0.44 -0.18 -0.04 3.65 3.67 2h35A16 THR 38 H -0.01 0.19 -0.16 -0.55 8.28 7.76 2h35A16 THR 38 HA -0.07 0.09 0.35 -0.75 4.39 4.01 2h35A16 THR 38 HB 0.01 0.04 0.01 -0.04 4.32 4.34 2h35A16 THR 38 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 2h35A16 THR 39 H 0.10 0.19 -0.49 -0.55 8.28 7.53 2h35A16 THR 39 HA 0.24 0.02 0.27 -0.75 4.39 4.17 2h35A16 THR 39 HB 0.16 -0.03 0.04 -0.04 4.32 4.46 2h35A16 THR 39 HG23 0.15 0.04 -0.04 -0.04 1.22 1.32 2h35A16 LYS 40 H -0.01 0.71 -0.76 -0.55 8.42 7.81 2h35A16 LYS 40 HA -0.01 -0.03 0.48 -0.75 4.32 4.01 2h35A16 LYS 40 HB2 0.17 -0.02 0.13 -0.04 1.87 2.11 2h35A16 LYS 40 HB3 -0.07 0.10 0.09 -0.04 1.79 1.87 2h35A16 LYS 40 HG2 -0.10 0.00 -0.07 -0.04 1.46 1.26 2h35A16 LYS 40 HG3 0.04 -0.07 0.14 -0.04 1.46 1.54 2h35A16 LYS 40 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 2h35A16 LYS 40 HD3 0.26 -0.00 0.04 -0.04 1.68 1.94 2h35A16 LYS 40 HE2 -0.03 0.05 0.02 -0.04 2.99 2.99 2h35A16 LYS 40 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2h35A16 THR 41 H -0.22 1.12 -0.00 -0.55 8.28 8.63 2h35A16 THR 41 HA -0.69 0.08 0.56 -0.75 4.39 3.58 2h35A16 THR 41 HB -0.24 -0.05 0.13 -0.04 4.32 4.12 2h35A16 THR 41 HG23 -0.50 -0.05 -0.08 -0.04 1.22 0.56 2h35A16 TYR 42 H -0.20 0.23 -0.33 -0.55 8.29 7.44 2h35A16 TYR 42 HA -0.03 0.13 0.54 -0.75 4.56 4.45 2h35A16 TYR 42 HB2 -0.07 0.06 0.05 -0.04 3.06 3.06 2h35A16 TYR 42 HB3 -0.03 -0.00 -0.05 -0.04 2.98 2.86 2h35A16 TYR 42 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 2h35A16 TYR 42 HE2 -0.01 0.07 -0.05 -0.04 6.85 6.81 2h35A16 PHE 43 H -0.49 0.14 -0.49 -0.55 8.34 6.96 2h35A16 PHE 43 HA -0.02 -0.03 0.32 -0.75 4.62 4.13 2h35A16 PHE 43 HB2 0.01 0.21 0.02 -0.04 3.15 3.34 2h35A16 PHE 43 HB3 -0.01 -0.13 0.04 -0.04 3.06 2.91 2h35A16 PHE 43 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.06 2h35A16 PHE 43 HE2 -0.02 -0.04 0.03 -0.04 7.38 7.31 2h35A16 PHE 43 HZ -0.02 -0.08 0.03 -0.04 7.32 7.21 2h35A16 PRO 44 HA -0.12 0.11 0.27 -0.51 4.44 4.20 2h35A16 PRO 44 HB2 -1.92 -0.17 -0.03 -0.04 2.28 0.13 2h35A16 PRO 44 HB3 -0.25 0.04 0.02 -0.04 2.02 1.79 2h35A16 PRO 44 HG2 -0.20 -0.02 0.00 -0.04 2.03 1.76 2h35A16 PRO 44 HG3 -0.00 0.09 0.00 -0.04 2.03 2.08 2h35A16 PRO 44 HD2 -0.13 0.03 0.13 -0.04 3.68 3.68 2h35A16 PRO 44 HD3 -0.05 0.29 0.12 -0.04 3.65 3.97 2h35A16 HIS 45 H -0.25 0.00 -0.26 -0.55 8.41 7.36 2h35A16 HIS 45 HA -0.08 -0.00 0.20 -0.75 4.63 4.00 2h35A16 HIS 45 HB2 0.00 -0.08 0.18 -0.04 3.26 3.33 2h35A16 HIS 45 HB3 -0.01 0.21 -0.19 -0.04 3.20 3.17 2h35A16 HIS 45 HD2 0.05 -0.03 0.09 -0.04 6.97 7.03 2h35A16 HIS 45 HE1 0.38 -0.09 -0.11 -0.04 7.75 7.89 2h35A16 PHE 46 H -0.49 0.02 -0.06 -0.55 8.34 7.26 2h35A16 PHE 46 HA -0.09 0.28 0.71 -0.75 4.62 4.77 2h35A16 PHE 46 HB2 0.02 -0.15 0.09 -0.04 3.15 3.08 2h35A16 PHE 46 HB3 0.01 0.19 -0.14 -0.04 3.06 3.08 2h35A16 PHE 46 HD2 0.21 -0.09 -0.16 -0.04 7.28 7.20 2h35A16 PHE 46 HE2 0.03 0.05 -0.06 -0.04 7.38 7.36 2h35A16 PHE 46 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 2h35A16 ASP 47 H 0.02 0.20 -0.09 -0.55 8.40 7.98 2h35A16 ASP 47 HA 0.03 0.08 0.34 -0.75 4.63 4.33 2h35A16 ASP 47 HB2 0.09 0.05 0.20 -0.04 2.71 3.01 2h35A16 ASP 47 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 2h35A16 LEU 48 H 0.42 0.43 -0.99 -0.55 8.37 7.68 2h35A16 LEU 48 HA 0.31 -0.05 0.24 -0.75 4.35 4.11 2h35A16 LEU 48 HB2 -0.03 -0.03 -0.55 -0.04 1.64 0.98 2h35A16 LEU 48 HB3 -0.13 0.07 0.29 -0.04 1.64 1.83 2h35A16 LEU 48 HG -0.05 -0.11 -0.04 -0.04 1.64 1.40 2h35A16 LEU 48 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2h35A16 LEU 48 HD23 -0.27 0.01 -0.04 -0.04 0.89 0.55 2h35A16 SER 49 H 0.09 0.15 0.05 -0.55 8.46 8.21 2h35A16 SER 49 HA -0.18 0.09 0.50 -0.75 4.49 4.14 2h35A16 SER 49 HB2 -0.03 -0.05 -0.16 -0.04 3.95 3.68 2h35A16 SER 49 HB3 -0.13 -0.03 0.08 -0.04 3.93 3.81 2h35A16 HIS 50 H -0.52 0.18 0.13 -0.55 8.41 7.67 2h35A16 HIS 50 HA -0.02 -0.00 0.42 -0.75 4.63 4.28 2h35A16 HIS 50 HB2 -0.00 0.07 0.03 -0.04 3.26 3.32 2h35A16 HIS 50 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.27 2h35A16 HIS 50 HD2 0.00 0.04 0.02 -0.04 6.97 6.99 2h35A16 HIS 50 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.72 2h35A16 GLY 51 H 0.07 0.13 0.17 -0.55 8.43 8.26 2h35A16 GLY 51 HA2 0.03 0.03 0.39 -0.51 4.01 3.95 2h35A16 GLY 51 HA3 0.04 0.19 0.44 -0.51 4.01 4.17 2h35A16 SER 52 H 0.05 0.34 -1.09 -0.55 8.46 7.21 2h35A16 SER 52 HA 0.03 0.12 0.32 -0.75 4.49 4.20 2h35A16 SER 52 HB2 0.08 0.01 0.16 -0.04 3.95 4.16 2h35A16 SER 52 HB3 0.07 0.13 0.20 -0.04 3.93 4.28 2h35A16 ALA 53 H 0.00 -0.03 -0.68 -0.55 8.40 7.15 2h35A16 ALA 53 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 2h35A16 ALA 53 HB3 0.00 0.10 0.02 -0.04 1.41 1.48 2h35A16 GLN 54 H 0.01 0.94 -0.73 -0.55 8.47 8.15 2h35A16 GLN 54 HA 0.01 0.09 0.45 -0.75 4.36 4.15 2h35A16 GLN 54 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 2h35A16 GLN 54 HB3 0.10 0.02 0.02 -0.04 2.02 2.11 2h35A16 GLN 54 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 2h35A16 GLN 54 HG3 0.01 0.07 0.09 -0.04 2.39 2.52 2h35A16 GLN 54 HE21 0.05 0.02 0.04 -0.04 6.97 7.04 2h35A16 GLN 54 HE22 -0.03 0.02 0.04 -0.04 7.69 7.69 2h35A16 VAL 55 H -0.10 0.03 -0.46 -0.55 8.24 7.16 2h35A16 VAL 55 HA -0.61 0.15 0.41 -0.75 4.13 3.32 2h35A16 VAL 55 HB -0.12 -0.10 -0.01 -0.04 2.12 1.86 2h35A16 VAL 55 HG13 -0.20 0.01 -0.15 -0.04 0.97 0.58 2h35A16 VAL 55 HG23 -0.35 0.03 0.01 -0.04 0.95 0.59 2h35A16 LYS 56 H -0.07 0.05 -0.32 -0.55 8.42 7.53 2h35A16 LYS 56 HA -0.04 0.06 0.46 -0.75 4.32 4.04 2h35A16 LYS 56 HB2 -0.03 0.10 0.14 -0.04 1.87 2.04 2h35A16 LYS 56 HB3 -0.03 0.05 0.03 -0.04 1.79 1.80 2h35A16 LYS 56 HG2 -0.04 0.04 0.02 -0.04 1.46 1.45 2h35A16 LYS 56 HG3 -0.04 -0.19 0.04 -0.04 1.46 1.23 2h35A16 LYS 56 HD2 -0.02 0.04 0.09 -0.04 1.69 1.76 2h35A16 LYS 56 HD3 -0.03 0.07 0.03 -0.04 1.68 1.72 2h35A16 LYS 56 HE2 -0.02 -0.19 0.04 -0.04 2.99 2.79 2h35A16 LYS 56 HE3 -0.01 0.07 0.05 -0.04 2.99 3.05 2h35A16 GLY 57 H -0.02 0.41 -0.07 -0.55 8.43 8.20 2h35A16 GLY 57 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2h35A16 GLY 57 HA3 0.00 0.09 0.29 -0.51 4.01 3.88 2h35A16 HIS 58 H 0.04 0.32 -0.65 -0.55 8.41 7.58 2h35A16 HIS 58 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2h35A16 HIS 58 HB2 -0.06 0.05 0.11 -0.04 3.26 3.32 2h35A16 HIS 58 HB3 -0.16 0.20 0.15 -0.04 3.20 3.36 2h35A16 HIS 58 HD2 0.18 0.05 -0.00 -0.04 6.97 7.15 2h35A16 HIS 58 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.73 2h35A16 GLY 59 H 0.10 0.51 -0.18 -0.55 8.43 8.30 2h35A16 GLY 59 HA2 0.21 -0.04 -0.06 -0.51 4.01 3.61 2h35A16 GLY 59 HA3 0.06 0.21 0.31 -0.51 4.01 4.08 2h35A16 LYS 60 H -0.01 0.48 -0.48 -0.55 8.42 7.86 2h35A16 LYS 60 HA -0.04 -0.11 0.42 -0.75 4.32 3.83 2h35A16 LYS 60 HB2 -0.03 0.32 0.15 -0.04 1.87 2.26 2h35A16 LYS 60 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.72 2h35A16 LYS 60 HG2 -0.06 -0.10 0.05 -0.04 1.46 1.30 2h35A16 LYS 60 HG3 -0.05 0.07 0.04 -0.04 1.46 1.48 2h35A16 LYS 60 HD2 -0.03 0.04 0.08 -0.04 1.69 1.74 2h35A16 LYS 60 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2h35A16 LYS 60 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2h35A16 LYS 60 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 2h35A16 LYS 61 H -0.11 0.68 -0.29 -0.55 8.42 8.14 2h35A16 LYS 61 HA -0.05 0.05 0.47 -0.75 4.32 4.04 2h35A16 LYS 61 HB2 -0.46 0.25 0.24 -0.04 1.87 1.86 2h35A16 LYS 61 HB3 -0.15 -0.03 0.01 -0.04 1.79 1.58 2h35A16 LYS 61 HG2 -0.17 0.01 0.05 -0.04 1.46 1.31 2h35A16 LYS 61 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.35 2h35A16 LYS 61 HD2 -0.17 0.18 0.20 -0.04 1.69 1.85 2h35A16 LYS 61 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 2h35A16 LYS 61 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.86 2h35A16 LYS 61 HE3 -0.05 -0.14 -0.41 -0.04 2.99 2.35 2h35A16 VAL 62 H -0.03 0.32 -0.02 -0.55 8.24 7.97 2h35A16 VAL 62 HA 0.06 0.04 0.37 -0.75 4.13 3.85 2h35A16 VAL 62 HB 0.14 0.05 0.15 -0.04 2.12 2.42 2h35A16 VAL 62 HG13 0.16 0.00 -0.08 -0.04 0.97 1.01 2h35A16 VAL 62 HG23 0.19 0.02 0.05 -0.04 0.95 1.17 2h35A16 ALA 63 H 0.07 0.54 -0.27 -0.55 8.40 8.20 2h35A16 ALA 63 HA 0.41 0.05 0.39 -0.75 4.34 4.44 2h35A16 ALA 63 HB3 -0.06 0.03 -0.22 -0.04 1.41 1.12 2h35A16 ASP 64 H 0.03 0.63 -0.24 -0.55 8.40 8.28 2h35A16 ASP 64 HA 0.05 -0.03 0.46 -0.75 4.63 4.35 2h35A16 ASP 64 HB2 -0.00 -0.02 0.18 -0.04 2.71 2.83 2h35A16 ASP 64 HB3 0.01 0.06 0.27 -0.04 2.70 3.00 2h35A16 ALA 65 H 0.05 0.88 -0.16 -0.55 8.40 8.62 2h35A16 ALA 65 HA 0.03 0.01 0.42 -0.75 4.34 4.05 2h35A16 ALA 65 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2h35A16 LEU 66 H 0.10 0.77 -0.01 -0.55 8.37 8.69 2h35A16 LEU 66 HA -0.02 -0.00 0.38 -0.75 4.35 3.95 2h35A16 LEU 66 HB2 0.21 0.23 0.21 -0.04 1.64 2.25 2h35A16 LEU 66 HB3 -0.48 -0.02 -0.05 -0.04 1.64 1.05 2h35A16 LEU 66 HG -0.05 -0.03 0.02 -0.04 1.64 1.53 2h35A16 LEU 66 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.71 2h35A16 LEU 66 HD23 -0.71 -0.01 -0.03 -0.04 0.89 0.10 2h35A16 THR 67 H 0.24 0.71 -0.28 -0.55 8.28 8.41 2h35A16 THR 67 HA 0.19 0.03 0.44 -0.75 4.39 4.29 2h35A16 THR 67 HB 0.14 0.07 0.21 -0.04 4.32 4.70 2h35A16 THR 67 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 2h35A16 ASN 68 H 0.06 0.99 0.04 -0.55 8.53 9.07 2h35A16 ASN 68 HA -0.05 -0.00 0.41 -0.75 4.76 4.37 2h35A16 ASN 68 HB2 0.03 -0.03 0.15 -0.04 2.88 2.99 2h35A16 ASN 68 HB3 0.04 0.04 0.17 -0.04 2.79 3.01 2h35A16 ASN 68 HD21 0.06 0.01 -0.10 -0.04 7.03 6.97 2h35A16 ASN 68 HD22 0.12 -0.06 -0.04 -0.04 7.74 7.72 2h35A16 ALA 69 H 0.04 0.54 -0.58 -0.55 8.40 7.86 2h35A16 ALA 69 HA 0.10 -0.07 0.67 -0.75 4.34 4.29 2h35A16 ALA 69 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 2h35A16 VAL 70 H -0.02 1.02 0.11 -0.55 8.24 8.79 2h35A16 VAL 70 HA 0.12 -0.02 0.37 -0.75 4.13 3.84 2h35A16 VAL 70 HB -0.24 0.06 0.17 -0.04 2.12 2.07 2h35A16 VAL 70 HG13 -0.20 -0.03 -0.10 -0.04 0.97 0.60 2h35A16 VAL 70 HG23 -1.08 -0.05 0.02 -0.04 0.95 -0.20 2h35A16 ALA 71 H -0.04 0.39 -0.60 -0.55 8.40 7.61 2h35A16 ALA 71 HA -0.08 -0.01 0.38 -0.75 4.34 3.89 2h35A16 ALA 71 HB3 -0.22 -0.01 0.04 -0.04 1.41 1.18 2h35A16 HIS 72 H -0.02 0.21 -0.41 -0.55 8.41 7.64 2h35A16 HIS 72 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2h35A16 HIS 72 HB2 0.01 0.03 0.23 -0.04 3.26 3.49 2h35A16 HIS 72 HB3 0.00 -0.26 -0.08 -0.04 3.20 2.82 2h35A16 HIS 72 HD2 0.00 0.04 -0.05 -0.04 6.97 6.91 2h35A16 HIS 72 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 2h35A16 VAL 73 H 0.14 0.27 0.25 -0.55 8.24 8.35 2h35A16 VAL 73 HA 0.01 -0.08 0.36 -0.75 4.13 3.66 2h35A16 VAL 73 HB 0.19 0.06 -0.02 -0.04 2.12 2.32 2h35A16 VAL 73 HG13 0.07 0.03 -0.36 -0.04 0.97 0.66 2h35A16 VAL 73 HG23 0.03 -0.03 0.10 -0.04 0.95 1.01 2h35A16 ASP 74 H 0.08 -0.23 -1.23 -0.55 8.40 6.47 2h35A16 ASP 74 HA 0.00 0.21 0.75 -0.75 4.63 4.84 2h35A16 ASP 74 HB2 0.05 0.08 0.01 -0.04 2.71 2.81 2h35A16 ASP 74 HB3 0.02 -0.07 0.16 -0.04 2.70 2.77 2h35A16 ASP 75 H 0.01 -0.21 -0.00 -0.55 8.40 7.65 2h35A16 ASP 75 HA -0.05 0.10 0.30 -0.75 4.63 4.22 2h35A16 ASP 75 HB2 -0.13 -0.06 0.21 -0.04 2.71 2.69 2h35A16 ASP 75 HB3 -0.06 0.22 0.31 -0.04 2.70 3.13 2h35A16 MET 76 H -0.01 0.04 0.14 -0.55 8.47 8.09 2h35A16 MET 76 HA -0.01 0.13 0.65 -0.75 4.52 4.53 2h35A16 MET 76 HB2 0.04 0.03 0.14 -0.04 2.15 2.31 2h35A16 MET 76 HB3 0.08 -0.09 0.25 -0.04 2.03 2.23 2h35A16 MET 76 HG2 -0.04 -0.02 0.07 -0.04 2.63 2.59 2h35A16 MET 76 HG3 -0.05 0.09 -0.21 -0.04 2.56 2.35 2h35A16 MET 76 HE3 -0.25 -0.01 -0.21 -0.04 2.10 1.59 2h35A16 PRO 77 HA -0.05 0.10 0.26 -0.51 4.44 4.24 2h35A16 PRO 77 HB2 -0.04 0.06 -0.11 -0.04 2.28 2.15 2h35A16 PRO 77 HB3 -0.04 0.07 0.05 -0.04 2.02 2.05 2h35A16 PRO 77 HG2 -0.04 0.10 -0.04 -0.04 2.03 2.01 2h35A16 PRO 77 HG3 -0.06 0.09 0.01 -0.04 2.03 2.03 2h35A16 PRO 77 HD2 -0.05 0.05 -0.22 -0.04 3.68 3.42 2h35A16 PRO 77 HD3 -0.05 -0.03 0.11 -0.04 3.65 3.64 2h35A16 ASN 78 H -0.05 0.11 -0.76 -0.55 8.53 7.28 2h35A16 ASN 78 HA -0.03 0.21 0.70 -0.75 4.76 4.88 2h35A16 ASN 78 HB2 -0.04 0.01 -0.01 -0.04 2.88 2.79 2h35A16 ASN 78 HB3 -0.07 0.06 0.07 -0.04 2.79 2.81 2h35A16 ASN 78 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.90 2h35A16 ASN 78 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.63 2h35A16 ALA 79 H -0.05 0.15 0.04 -0.55 8.40 7.98 2h35A16 ALA 79 HA -0.02 0.10 0.50 -0.75 4.34 4.16 2h35A16 ALA 79 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 2h35A16 LEU 80 H -0.01 0.59 -0.00 -0.55 8.37 8.40 2h35A16 LEU 80 HA -0.00 0.01 0.48 -0.75 4.35 4.08 2h35A16 LEU 80 HB2 -0.04 0.11 -0.12 -0.04 1.64 1.55 2h35A16 LEU 80 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 2h35A16 LEU 80 HG -0.00 0.15 0.08 -0.04 1.64 1.83 2h35A16 LEU 80 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2h35A16 LEU 80 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 2h35A16 SER 81 H -0.02 0.21 -1.36 -0.55 8.46 6.74 2h35A16 SER 81 HA -0.02 0.11 0.27 -0.75 4.49 4.10 2h35A16 SER 81 HB2 -0.02 0.06 0.20 -0.04 3.95 4.14 2h35A16 SER 81 HB3 -0.02 0.09 0.06 -0.04 3.93 4.02 2h35A16 ALA 82 H 0.00 0.16 -0.69 -0.55 8.40 7.32 2h35A16 ALA 82 HA 0.01 0.14 0.60 -0.75 4.34 4.33 2h35A16 ALA 82 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2h35A16 LEU 83 H 0.03 0.13 0.04 -0.55 8.37 8.01 2h35A16 LEU 83 HA 0.15 -0.02 0.38 -0.75 4.35 4.11 2h35A16 LEU 83 HB2 -0.05 0.12 0.04 -0.04 1.64 1.71 2h35A16 LEU 83 HB3 0.03 -0.02 0.06 -0.04 1.64 1.67 2h35A16 LEU 83 HG 0.01 -0.01 0.17 -0.04 1.64 1.77 2h35A16 LEU 83 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2h35A16 LEU 83 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 2h35A16 SER 84 H 0.01 0.46 -0.39 -0.55 8.46 7.99 2h35A16 SER 84 HA 0.03 0.10 0.40 -0.75 4.49 4.27 2h35A16 SER 84 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 2h35A16 SER 84 HB3 -0.00 0.05 -0.10 -0.04 3.93 3.84 2h35A16 ASP 85 H 0.06 0.67 -0.60 -0.55 8.40 7.98 2h35A16 ASP 85 HA 0.05 0.14 0.60 -0.75 4.63 4.66 2h35A16 ASP 85 HB2 -0.00 0.14 0.20 -0.04 2.71 3.01 2h35A16 ASP 85 HB3 0.03 -0.03 0.23 -0.04 2.70 2.89 2h35A16 LEU 86 H 0.10 0.41 0.10 -0.55 8.37 8.44 2h35A16 LEU 86 HA 0.05 -0.10 0.50 -0.75 4.35 4.05 2h35A16 LEU 86 HB2 0.02 -0.01 0.13 -0.04 1.64 1.75 2h35A16 LEU 86 HB3 0.02 0.09 0.13 -0.04 1.64 1.84 2h35A16 LEU 86 HG -0.09 -0.14 0.18 -0.04 1.64 1.55 2h35A16 LEU 86 HD13 -0.04 0.01 0.05 -0.04 0.93 0.91 2h35A16 LEU 86 HD23 -0.44 0.02 -0.19 -0.04 0.89 0.25 2h35A16 HIS 87 H 0.24 0.48 -0.40 -0.55 8.41 8.19 2h35A16 HIS 87 HA 0.01 -0.06 0.54 -0.75 4.63 4.37 2h35A16 HIS 87 HB2 0.07 0.18 0.00 -0.04 3.26 3.48 2h35A16 HIS 87 HB3 0.11 0.02 -0.07 -0.04 3.20 3.22 2h35A16 HIS 87 HD2 0.10 -0.03 -0.07 -0.04 6.97 6.93 2h35A16 HIS 87 HE1 0.02 -0.08 -0.02 -0.04 7.75 7.63 2h35A16 ALA 88 H 0.13 0.16 -0.37 -0.55 8.40 7.78 2h35A16 ALA 88 HA 0.07 0.20 0.82 -0.75 4.34 4.67 2h35A16 ALA 88 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 2h35A16 HIS 89 H 0.14 0.42 0.03 -0.55 8.41 8.45 2h35A16 HIS 89 HA 0.01 0.17 0.91 -0.75 4.63 4.97 2h35A16 HIS 89 HB2 0.01 -0.01 0.14 -0.04 3.26 3.36 2h35A16 HIS 89 HB3 0.01 -0.25 0.15 -0.04 3.20 3.06 2h35A16 HIS 89 HD2 0.01 -0.07 -0.05 -0.04 6.97 6.81 2h35A16 HIS 89 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2h35A16 LYS 90 H 0.11 0.10 0.13 -0.55 8.42 8.21 2h35A16 LYS 90 HA -0.09 0.09 0.40 -0.75 4.32 3.96 2h35A16 LYS 90 HB2 -0.01 0.03 0.35 -0.04 1.87 2.19 2h35A16 LYS 90 HB3 -0.01 0.04 0.20 -0.04 1.79 1.98 2h35A16 LYS 90 HG2 0.05 0.04 0.05 -0.04 1.46 1.56 2h35A16 LYS 90 HG3 0.10 -0.02 0.10 -0.04 1.46 1.61 2h35A16 LYS 90 HD2 0.02 -0.01 0.09 -0.04 1.69 1.75 2h35A16 LYS 90 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 2h35A16 LYS 90 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 2h35A16 LYS 90 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 2h35A16 LEU 91 H -0.03 0.09 0.16 -0.55 8.37 8.04 2h35A16 LEU 91 HA 0.05 0.04 0.29 -0.75 4.35 3.97 2h35A16 LEU 91 HB2 -0.13 0.04 0.10 -0.04 1.64 1.61 2h35A16 LEU 91 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.51 2h35A16 LEU 91 HG -0.00 -0.07 0.13 -0.04 1.64 1.65 2h35A16 LEU 91 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.82 2h35A16 LEU 91 HD23 0.14 0.02 0.06 -0.04 0.89 1.08 2h35A16 ARG 92 H -0.01 -0.12 -1.55 -0.55 8.46 6.23 2h35A16 ARG 92 HA 0.03 -0.05 -0.36 -0.75 4.34 3.21 2h35A16 ARG 92 HB2 0.00 0.25 -0.28 -0.04 1.90 1.83 2h35A16 ARG 92 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 2h35A16 ARG 92 HG2 0.03 -0.05 0.08 -0.04 1.67 1.68 2h35A16 ARG 92 HG3 0.03 0.26 -0.03 -0.04 1.67 1.88 2h35A16 ARG 92 HD2 0.02 -0.12 0.02 -0.04 3.22 3.10 2h35A16 ARG 92 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 2h35A16 VAL 93 H -0.07 -0.15 -0.38 -0.55 8.24 7.10 2h35A16 VAL 93 HA -0.26 -0.06 0.29 -0.75 4.13 3.34 2h35A16 VAL 93 HB 0.08 0.00 0.04 -0.04 2.12 2.21 2h35A16 VAL 93 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.72 2h35A16 VAL 93 HG23 -0.35 -0.02 -0.01 -0.04 0.95 0.53 2h35A16 ASP 94 H -0.08 -0.03 0.18 -0.55 8.40 7.93 2h35A16 ASP 94 HA -0.05 0.29 0.62 -0.75 4.63 4.73 2h35A16 ASP 94 HB2 -0.03 -0.09 0.13 -0.04 2.71 2.68 2h35A16 ASP 94 HB3 -0.07 -0.16 0.09 -0.04 2.70 2.52 2h35A16 PRO 95 HA -1.41 0.13 0.42 -0.51 4.44 3.07 2h35A16 PRO 95 HB2 -0.08 -0.02 -0.01 -0.04 2.28 2.12 2h35A16 PRO 95 HB3 0.02 0.15 0.06 -0.04 2.02 2.21 2h35A16 PRO 95 HG2 -0.08 -0.03 0.05 -0.04 2.03 1.92 2h35A16 PRO 95 HG3 -0.02 0.13 0.07 -0.04 2.03 2.16 2h35A16 PRO 95 HD2 -0.08 0.04 0.25 -0.04 3.68 3.85 2h35A16 PRO 95 HD3 -0.06 0.36 0.23 -0.04 3.65 4.15 2h35A16 VAL 96 H -0.21 0.20 -0.22 -0.55 8.24 7.45 2h35A16 VAL 96 HA -0.12 0.08 0.37 -0.75 4.13 3.70 2h35A16 VAL 96 HB -0.07 0.02 -0.06 -0.04 2.12 1.97 2h35A16 VAL 96 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 2h35A16 VAL 96 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 2h35A16 ASN 97 H -0.44 0.27 -0.84 -0.55 8.53 6.97 2h35A16 ASN 97 HA -0.16 0.09 0.51 -0.75 4.76 4.44 2h35A16 ASN 97 HB2 -0.22 0.11 0.01 -0.04 2.88 2.74 2h35A16 ASN 97 HB3 -0.09 -0.06 0.03 -0.04 2.79 2.62 2h35A16 ASN 97 HD21 -0.06 -0.01 -0.12 -0.04 7.03 6.79 2h35A16 ASN 97 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2h35A16 PHE 98 H -0.79 0.37 -0.11 -0.55 8.34 7.25 2h35A16 PHE 98 HA -0.02 -0.01 0.32 -0.75 4.62 4.15 2h35A16 PHE 98 HB2 -0.02 0.05 0.02 -0.04 3.15 3.16 2h35A16 PHE 98 HB3 -0.02 -0.01 0.00 -0.04 3.06 2.99 2h35A16 PHE 98 HD2 -0.02 -0.06 0.00 -0.04 7.28 7.15 2h35A16 PHE 98 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.29 2h35A16 PHE 98 HZ -0.04 0.14 -0.17 -0.04 7.32 7.21 2h35A16 LYS 99 H 0.02 0.22 -0.53 -0.55 8.42 7.58 2h35A16 LYS 99 HA 0.06 0.02 0.30 -0.75 4.32 3.95 2h35A16 LYS 99 HB2 -0.04 0.12 -0.01 -0.04 1.87 1.91 2h35A16 LYS 99 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2h35A16 LYS 99 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.44 2h35A16 LYS 99 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 2h35A16 LYS 99 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2h35A16 LYS 99 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2h35A16 LYS 99 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2h35A16 LYS 99 HE3 -0.02 0.17 0.08 -0.04 2.99 3.18 2h35A16 LEU 100 H -0.08 0.65 -0.49 -0.55 8.37 7.90 2h35A16 LEU 100 HA -0.14 0.08 0.65 -0.75 4.35 4.20 2h35A16 LEU 100 HB2 -0.23 -0.03 0.20 -0.04 1.64 1.55 2h35A16 LEU 100 HB3 -0.54 -0.04 0.07 -0.04 1.64 1.09 2h35A16 LEU 100 HG -0.30 0.12 0.16 -0.04 1.64 1.58 2h35A16 LEU 100 HD13 -0.89 -0.02 0.02 -0.04 0.93 0.00 2h35A16 LEU 100 HD23 -0.64 -0.01 -0.12 -0.04 0.89 0.07 2h35A16 LEU 101 H 0.00 0.38 0.10 -0.55 8.37 8.30 2h35A16 LEU 101 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 2h35A16 LEU 101 HB2 0.10 0.01 0.08 -0.04 1.64 1.79 2h35A16 LEU 101 HB3 0.12 0.07 -0.01 -0.04 1.64 1.78 2h35A16 LEU 101 HG 0.10 -0.05 0.11 -0.04 1.64 1.76 2h35A16 LEU 101 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 2h35A16 LEU 101 HD23 0.11 0.00 -0.04 -0.04 0.89 0.93 2h35A16 SER 102 H 0.08 0.45 -0.79 -0.55 8.46 7.66 2h35A16 SER 102 HA 0.07 0.05 0.45 -0.75 4.49 4.31 2h35A16 SER 102 HB2 0.08 0.01 0.00 -0.04 3.95 4.00 2h35A16 SER 102 HB3 0.09 0.07 0.05 -0.04 3.93 4.11 2h35A16 HIS 103 H 0.14 0.39 -0.00 -0.55 8.41 8.40 2h35A16 HIS 103 HA 0.05 0.06 0.55 -0.75 4.63 4.53 2h35A16 HIS 103 HB2 0.04 0.04 0.15 -0.04 3.26 3.46 2h35A16 HIS 103 HB3 0.04 0.05 0.13 -0.04 3.20 3.37 2h35A16 HIS 103 HD2 0.07 0.01 -0.12 -0.04 6.97 6.88 2h35A16 HIS 103 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.74 2h35A16 CYS 104 H 0.10 0.78 -0.09 -0.55 8.50 8.74 2h35A16 CYS 104 HA 0.10 0.06 0.41 -0.75 4.58 4.39 2h35A16 CYS 104 HB2 0.07 -0.05 0.11 -0.04 2.97 3.06 2h35A16 CYS 104 HB3 0.08 0.06 0.04 -0.04 2.97 3.11 2h35A16 LEU 105 H 0.07 0.46 -0.06 -0.55 8.37 8.29 2h35A16 LEU 105 HA 0.09 0.00 0.35 -0.75 4.35 4.03 2h35A16 LEU 105 HB2 0.15 -0.06 0.04 -0.04 1.64 1.73 2h35A16 LEU 105 HB3 0.11 0.09 0.16 -0.04 1.64 1.96 2h35A16 LEU 105 HG 0.07 0.12 -0.09 -0.04 1.64 1.70 2h35A16 LEU 105 HD13 0.15 -0.04 -0.32 -0.04 0.93 0.68 2h35A16 LEU 105 HD23 0.10 0.03 -0.00 -0.04 0.89 0.97 2h35A16 LEU 106 H -0.01 0.19 -0.94 -0.55 8.37 7.05 2h35A16 LEU 106 HA -0.01 0.05 0.51 -0.75 4.35 4.15 2h35A16 LEU 106 HB2 -0.04 0.08 0.07 -0.04 1.64 1.71 2h35A16 LEU 106 HB3 -0.24 0.13 0.11 -0.04 1.64 1.60 2h35A16 LEU 106 HG -0.12 -0.02 -0.16 -0.04 1.64 1.30 2h35A16 LEU 106 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.88 2h35A16 LEU 106 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 2h35A16 VAL 107 H -0.10 0.50 -0.09 -0.55 8.24 8.00 2h35A16 VAL 107 HA -0.07 0.06 0.57 -0.75 4.13 3.94 2h35A16 VAL 107 HB 0.02 0.08 0.17 -0.04 2.12 2.34 2h35A16 VAL 107 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 2h35A16 VAL 107 HG23 -0.15 0.01 0.03 -0.04 0.95 0.81 2h35A16 THR 108 H 0.00 0.43 -0.19 -0.55 8.28 7.97 2h35A16 THR 108 HA 0.01 0.11 0.53 -0.75 4.39 4.28 2h35A16 THR 108 HB 0.05 0.08 -0.10 -0.04 4.32 4.31 2h35A16 THR 108 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 2h35A16 LEU 109 H -0.00 0.42 -0.10 -0.55 8.37 8.13 2h35A16 LEU 109 HA -0.27 -0.00 0.45 -0.75 4.35 3.78 2h35A16 LEU 109 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.66 2h35A16 LEU 109 HB3 0.10 0.04 0.15 -0.04 1.64 1.89 2h35A16 LEU 109 HG -0.04 0.06 -0.07 -0.04 1.64 1.54 2h35A16 LEU 109 HD13 -0.11 -0.02 -0.28 -0.04 0.93 0.48 2h35A16 LEU 109 HD23 0.14 0.01 -0.03 -0.04 0.89 0.97 2h35A16 ALA 110 H -0.10 0.09 -0.81 -0.55 8.40 7.04 2h35A16 ALA 110 HA -0.26 0.30 0.39 -0.75 4.34 4.01 2h35A16 ALA 110 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 2h35A16 ALA 111 H -0.08 0.25 -0.51 -0.55 8.40 7.51 2h35A16 ALA 111 HA -0.04 0.00 0.30 -0.75 4.34 3.84 2h35A16 ALA 111 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 2h35A16 HIS 112 H 0.05 0.13 -0.21 -0.55 8.41 7.83 2h35A16 HIS 112 HA -0.08 0.04 0.47 -0.75 4.63 4.30 2h35A16 HIS 112 HB2 -0.10 -0.01 0.01 -0.04 3.26 3.12 2h35A16 HIS 112 HB3 -0.12 -0.06 0.07 -0.04 3.20 3.05 2h35A16 HIS 112 HD2 -0.43 0.04 0.09 -0.04 6.97 6.63 2h35A16 HIS 112 HE1 -0.13 -0.03 0.06 -0.04 7.75 7.61 2h35A16 LEU 113 H -2.20 0.23 -0.05 -0.55 8.37 5.80 2h35A16 LEU 113 HA -0.23 0.17 0.89 -0.75 4.35 4.43 2h35A16 LEU 113 HB2 -0.10 -0.04 -0.01 -0.04 1.64 1.46 2h35A16 LEU 113 HB3 -0.37 -0.07 0.09 -0.04 1.64 1.25 2h35A16 LEU 113 HG -0.20 0.13 -0.21 -0.04 1.64 1.32 2h35A16 LEU 113 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2h35A16 LEU 113 HD23 -0.19 0.03 -0.10 -0.04 0.89 0.59 2h35A16 PRO 114 HA -0.18 0.12 0.45 -0.51 4.44 4.32 2h35A16 PRO 114 HB2 -0.16 -0.23 0.06 -0.04 2.28 1.90 2h35A16 PRO 114 HB3 -0.04 0.13 0.11 -0.04 2.02 2.18 2h35A16 PRO 114 HG2 -0.28 -0.07 -0.03 -0.04 2.03 1.61 2h35A16 PRO 114 HG3 -0.00 0.05 0.04 -0.04 2.03 2.09 2h35A16 PRO 114 HD2 -0.16 0.05 0.18 -0.04 3.68 3.71 2h35A16 PRO 114 HD3 -0.12 0.32 0.08 -0.04 3.65 3.89 2h35A16 ALA 115 H -0.15 0.13 0.14 -0.55 8.40 7.98 2h35A16 ALA 115 HA -0.26 0.13 0.35 -0.75 4.34 3.80 2h35A16 ALA 115 HB3 -0.55 -0.05 0.12 -0.04 1.41 0.89 2h35A16 GLU 116 H -0.66 0.02 -0.13 -0.55 8.60 7.29 2h35A16 GLU 116 HA -0.86 0.10 0.18 -0.75 4.29 2.95 2h35A16 GLU 116 HB2 -0.23 0.03 0.33 -0.04 2.09 2.18 2h35A16 GLU 116 HB3 -0.20 -0.06 0.16 -0.04 1.99 1.85 2h35A16 GLU 116 HG2 -0.20 -0.08 0.02 -0.04 2.34 2.04 2h35A16 GLU 116 HG3 -0.26 0.22 -0.44 -0.04 2.34 1.81 2h35A16 PHE 117 H -0.29 -0.07 0.03 -0.55 8.34 7.46 2h35A16 PHE 117 HA 0.29 -0.00 0.26 -0.75 4.62 4.42 2h35A16 PHE 117 HB2 0.05 0.20 0.32 -0.04 3.15 3.67 2h35A16 PHE 117 HB3 0.07 -0.02 0.15 -0.04 3.06 3.22 2h35A16 PHE 117 HD2 0.07 0.04 -0.04 -0.04 7.28 7.30 2h35A16 PHE 117 HE2 0.02 0.03 -0.04 -0.04 7.38 7.36 2h35A16 PHE 117 HZ 0.00 0.07 -0.04 -0.04 7.32 7.31 2h35A16 THR 118 H 0.02 -0.00 -0.18 -0.55 8.28 7.56 2h35A16 THR 118 HA 0.10 0.35 0.78 -0.75 4.39 4.86 2h35A16 THR 118 HB 0.03 0.13 0.04 -0.04 4.32 4.48 2h35A16 THR 118 HG23 -0.05 0.06 -0.14 -0.04 1.22 1.05 2h35A16 PRO 119 HA 0.10 0.06 0.25 -0.51 4.44 4.34 2h35A16 PRO 119 HB2 0.05 0.02 0.07 -0.04 2.28 2.37 2h35A16 PRO 119 HB3 0.05 0.05 0.15 -0.04 2.02 2.22 2h35A16 PRO 119 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2h35A16 PRO 119 HG3 0.06 0.08 0.09 -0.04 2.03 2.21 2h35A16 PRO 119 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 2h35A16 PRO 119 HD3 0.10 0.40 0.28 -0.04 3.65 4.40 2h35A16 ALA 120 H 0.12 0.68 -0.76 -0.55 8.40 7.88 2h35A16 ALA 120 HA 0.07 0.14 0.66 -0.75 4.34 4.45 2h35A16 ALA 120 HB3 0.03 0.03 -0.18 -0.04 1.41 1.25 2h35A16 VAL 121 H 0.02 0.14 0.18 -0.55 8.24 8.04 2h35A16 VAL 121 HA -0.05 0.14 0.44 -0.75 4.13 3.91 2h35A16 VAL 121 HB -0.11 0.04 0.18 -0.04 2.12 2.20 2h35A16 VAL 121 HG13 -0.49 0.02 0.04 -0.04 0.97 0.49 2h35A16 VAL 121 HG23 -0.15 0.11 0.06 -0.04 0.95 0.93 2h35A16 HIS 122 H -0.09 0.16 -0.08 -0.55 8.41 7.85 2h35A16 HIS 122 HA 0.01 0.11 0.38 -0.75 4.63 4.38 2h35A16 HIS 122 HB2 0.03 -0.01 -0.03 -0.04 3.26 3.22 2h35A16 HIS 122 HB3 0.03 0.08 0.02 -0.04 3.20 3.28 2h35A16 HIS 122 HD2 0.03 0.09 0.03 -0.04 6.97 7.08 2h35A16 HIS 122 HE1 0.12 -0.11 -0.06 -0.04 7.75 7.65 2h35A16 ALA 123 H 0.14 0.08 -0.40 -0.55 8.40 7.67 2h35A16 ALA 123 HA 0.07 0.09 0.59 -0.75 4.34 4.33 2h35A16 ALA 123 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2h35A16 SER 124 H 0.03 0.56 -0.17 -0.55 8.46 8.34 2h35A16 SER 124 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 2h35A16 SER 124 HB2 -0.07 -0.04 -0.23 -0.04 3.95 3.57 2h35A16 SER 124 HB3 -0.01 -0.01 -0.11 -0.04 3.93 3.75 2h35A16 LEU 125 H -0.02 0.38 -0.14 -0.55 8.37 8.04 2h35A16 LEU 125 HA -0.11 0.09 0.54 -0.75 4.35 4.12 2h35A16 LEU 125 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 2h35A16 LEU 125 HB3 -0.00 0.04 -0.04 -0.04 1.64 1.59 2h35A16 LEU 125 HG -0.23 -0.04 -0.08 -0.04 1.64 1.26 2h35A16 LEU 125 HD13 0.22 0.01 -0.06 -0.04 0.93 1.06 2h35A16 LEU 125 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.45 2h35A16 ASP 126 H 0.04 0.12 -0.44 -0.55 8.40 7.57 2h35A16 ASP 126 HA 0.05 0.12 0.52 -0.75 4.63 4.56 2h35A16 ASP 126 HB2 0.07 0.23 0.17 -0.04 2.71 3.14 2h35A16 ASP 126 HB3 0.06 -0.08 0.13 -0.04 2.70 2.77 2h35A16 LYS 127 H 0.05 0.73 0.13 -0.55 8.42 8.77 2h35A16 LYS 127 HA 0.02 0.10 0.58 -0.75 4.32 4.27 2h35A16 LYS 127 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2h35A16 LYS 127 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 2h35A16 LYS 127 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.38 2h35A16 LYS 127 HG3 0.06 0.09 0.21 -0.04 1.46 1.78 2h35A16 LYS 127 HD2 0.07 0.04 -0.11 -0.04 1.69 1.66 2h35A16 LYS 127 HD3 -0.01 -0.05 -0.45 -0.04 1.68 1.13 2h35A16 LYS 127 HE2 0.01 -0.07 0.00 -0.04 2.99 2.88 2h35A16 LYS 127 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2h35A16 PHE 128 H 0.13 0.45 -0.05 -0.55 8.34 8.31 2h35A16 PHE 128 HA -0.08 -0.01 0.34 -0.75 4.62 4.12 2h35A16 PHE 128 HB2 -0.11 0.09 0.24 -0.04 3.15 3.33 2h35A16 PHE 128 HB3 -0.15 0.07 0.13 -0.04 3.06 3.07 2h35A16 PHE 128 HD2 -0.15 0.03 -0.19 -0.04 7.28 6.93 2h35A16 PHE 128 HE2 -0.15 0.01 -0.04 -0.04 7.38 7.16 2h35A16 PHE 128 HZ -0.14 0.01 -0.30 -0.04 7.32 6.85 2h35A16 LEU 129 H 0.07 0.21 -1.23 -0.55 8.37 6.87 2h35A16 LEU 129 HA -0.01 0.01 0.44 -0.75 4.35 4.04 2h35A16 LEU 129 HB2 0.02 0.35 0.04 -0.04 1.64 2.01 2h35A16 LEU 129 HB3 -0.02 -0.11 -0.01 -0.04 1.64 1.46 2h35A16 LEU 129 HG 0.06 0.11 0.01 -0.04 1.64 1.77 2h35A16 LEU 129 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2h35A16 LEU 129 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.77 2h35A16 ALA 130 H -0.07 1.06 -0.20 -0.55 8.40 8.65 2h35A16 ALA 130 HA -0.06 0.00 0.41 -0.75 4.34 3.94 2h35A16 ALA 130 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.42 2h35A16 SER 131 H -0.29 0.34 -0.37 -0.55 8.46 7.59 2h35A16 SER 131 HA -0.18 0.11 0.51 -0.75 4.49 4.18 2h35A16 SER 131 HB2 -0.30 -0.03 0.01 -0.04 3.95 3.59 2h35A16 SER 131 HB3 -0.33 0.03 -0.03 -0.04 3.93 3.56 2h35A16 VAL 132 H -0.26 0.22 -0.31 -0.55 8.24 7.33 2h35A16 VAL 132 HA -0.17 0.08 0.55 -0.75 4.13 3.83 2h35A16 VAL 132 HB -0.13 0.05 0.09 -0.04 2.12 2.09 2h35A16 VAL 132 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 2h35A16 VAL 132 HG23 -0.05 0.06 -0.02 -0.04 0.95 0.90 2h35A16 SER 133 H -0.21 0.91 -0.03 -0.55 8.46 8.59 2h35A16 SER 133 HA -0.75 0.06 0.53 -0.75 4.49 3.58 2h35A16 SER 133 HB2 -0.10 0.05 0.11 -0.04 3.95 3.97 2h35A16 SER 133 HB3 -0.04 -0.03 -0.02 -0.04 3.93 3.80 2h35A16 THR 134 H -0.13 0.51 -0.15 -0.55 8.28 7.95 2h35A16 THR 134 HA -0.02 0.06 0.40 -0.75 4.39 4.08 2h35A16 THR 134 HB -0.08 0.06 0.12 -0.04 4.32 4.38 2h35A16 THR 134 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2h35A16 VAL 135 H -0.14 0.17 -0.72 -0.55 8.24 7.00 2h35A16 VAL 135 HA -0.07 0.05 0.52 -0.75 4.13 3.87 2h35A16 VAL 135 HB -0.13 0.08 0.09 -0.04 2.12 2.13 2h35A16 VAL 135 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.63 2h35A16 VAL 135 HG23 -0.09 -0.06 -0.01 -0.04 0.95 0.74 2h35A16 LEU 136 H -0.20 0.25 -0.43 -0.55 8.37 7.44 2h35A16 LEU 136 HA -0.12 -0.01 0.38 -0.75 4.35 3.84 2h35A16 LEU 136 HB2 -0.51 0.14 0.22 -0.04 1.64 1.45 2h35A16 LEU 136 HB3 -0.24 0.01 -0.09 -0.04 1.64 1.28 2h35A16 LEU 136 HG -0.34 -0.03 -0.11 -0.04 1.64 1.12 2h35A16 LEU 136 HD13 -0.25 -0.03 -0.06 -0.04 0.93 0.54 2h35A16 LEU 136 HD23 -0.54 -0.02 -0.08 -0.04 0.89 0.21 2h35A16 THR 137 H -0.04 0.16 -0.59 -0.55 8.28 7.26 2h35A16 THR 137 HA 0.07 0.14 0.54 -0.75 4.39 4.39 2h35A16 THR 137 HB 0.03 -0.01 -0.03 -0.04 4.32 4.27 2h35A16 THR 137 HG23 0.20 0.04 -0.04 -0.04 1.22 1.37 2h35A16 SER 138 H -0.03 0.07 -0.52 -0.55 8.46 7.42 2h35A16 SER 138 HA -0.03 -0.12 0.35 -0.75 4.49 3.93 2h35A16 SER 138 HB2 -0.03 0.17 -0.29 -0.04 3.95 3.77 2h35A16 SER 138 HB3 -0.04 -0.00 0.03 -0.04 3.93 3.88 2h35A16 LYS 139 H -0.02 0.01 0.01 -0.55 8.42 7.86 2h35A16 LYS 139 HA -0.06 0.12 0.28 -0.75 4.32 3.91 2h35A16 LYS 139 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 2h35A16 LYS 139 HB3 0.11 -0.19 0.19 -0.04 1.79 1.86 2h35A16 LYS 139 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 2h35A16 LYS 139 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 2h35A16 LYS 139 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2h35A16 LYS 139 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2h35A16 LYS 139 HE2 0.05 -0.07 0.03 -0.04 2.99 2.96 2h35A16 LYS 139 HE3 0.06 0.01 0.03 -0.04 2.99 3.05 2h35A16 TYR 140 H 0.26 0.04 0.12 -0.55 8.29 8.16 2h35A16 TYR 140 HA 0.00 0.22 0.54 -0.75 4.56 4.57 2h35A16 TYR 140 HB2 -0.00 -0.10 0.14 -0.04 3.06 3.06 2h35A16 TYR 140 HB3 0.00 0.03 0.00 -0.04 2.98 2.97 2h35A16 TYR 140 HD2 0.00 -0.04 0.06 -0.04 7.15 7.13 2h35A16 TYR 140 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 2h35A16 ARG 141 H 0.13 -0.00 -0.09 -0.55 8.46 7.94 2h35A16 ARG 141 HA 0.05 0.07 0.13 -0.75 4.34 3.85 2h35A16 ARG 141 HB2 0.02 0.04 0.01 -0.04 1.90 1.93 2h35A16 ARG 141 HB3 0.04 -0.01 0.04 -0.04 1.80 1.82 2h35A16 ARG 141 HG2 0.05 -0.10 0.00 -0.04 1.67 1.59 2h35A16 ARG 141 HG3 0.02 0.07 -0.14 -0.04 1.67 1.58 2h35A16 ARG 141 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2h35A16 ARG 141 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17