============================================================================= 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 -25.721 12.802 -6.715 -99.200 -91.000 TRP6 14 1.020 -24.848 11.106 -5.263 -99.200 -91.000 HIS 20 0.900 -35.488 8.266 -2.451 -99.200 -91.000 TYR 24 0.840 -30.035 5.187 -2.063 -99.200 -91.000 PHE 33 1.000 -17.500 2.468 12.547 -99.200 -91.000 PHE 36 1.000 -10.619 -3.935 5.916 -99.200 -91.000 TYR 42 0.840 -8.691 5.236 15.034 -99.200 -91.000 PHE 43 1.000 -11.864 6.322 21.381 -99.200 -91.000 HIS 45 0.900 -17.192 7.271 15.505 -99.200 -91.000 PHE 46 1.000 -22.475 6.680 12.450 -99.200 -91.000 HIS 50 0.900 -31.424 -1.856 11.599 -99.200 -91.000 HIS 58 0.900 -20.756 10.412 7.941 -99.200 -91.000 HIS 72 0.900 -20.226 24.362 -7.969 -99.200 -91.000 HIS 87 0.900 -12.085 14.484 7.154 -99.200 -91.000 HIS 89 0.900 -4.328 21.306 13.705 -99.200 -91.000 PHE 98 1.000 -9.229 9.155 1.715 -99.200 -91.000 HIS 103 0.900 -15.706 -2.806 -2.485 -99.200 -91.000 HIS 112 0.900 -30.717 1.241 0.662 -99.200 -91.000 PHE 117 1.000 -23.007 -5.831 -17.243 -99.200 -91.000 HIS 122 0.900 -21.237 -1.057 -8.972 -99.200 -91.000 PHE 128 1.000 -17.274 12.739 -9.520 -99.200 -91.000 TYR 140 0.840 2.543 16.680 -3.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h35A17 VAL 1 HA -0.05 -0.06 0.13 -0.75 4.13 3.40 2h35A17 VAL 1 HB -0.08 -0.02 0.12 -0.04 2.12 2.10 2h35A17 VAL 1 HG13 -0.04 -0.00 0.02 -0.04 0.97 0.90 2h35A17 VAL 1 HG23 -0.10 -0.01 -0.01 -0.04 0.95 0.80 2h35A17 LEU 2 H -0.06 0.27 0.11 -0.55 8.37 8.14 2h35A17 LEU 2 HA -0.09 -0.05 0.47 -0.75 4.35 3.93 2h35A17 LEU 2 HB2 -0.22 0.13 -0.35 -0.04 1.64 1.16 2h35A17 LEU 2 HB3 -0.14 0.07 -0.04 -0.04 1.64 1.50 2h35A17 LEU 2 HG -0.12 -0.08 0.07 -0.04 1.64 1.47 2h35A17 LEU 2 HD13 -0.21 0.03 0.11 -0.04 0.93 0.81 2h35A17 LEU 2 HD23 -0.71 -0.02 0.00 -0.04 0.89 0.13 2h35A17 SER 3 H -0.04 0.06 0.12 -0.55 8.46 8.05 2h35A17 SER 3 HA -0.01 0.15 0.49 -0.75 4.49 4.37 2h35A17 SER 3 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 2h35A17 SER 3 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 2h35A17 PRO 4 HA 0.02 0.23 0.48 -0.51 4.44 4.67 2h35A17 PRO 4 HB2 0.01 0.02 0.06 -0.04 2.28 2.34 2h35A17 PRO 4 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 2h35A17 PRO 4 HG2 0.01 -0.12 0.20 -0.04 2.03 2.08 2h35A17 PRO 4 HG3 0.01 0.13 0.13 -0.04 2.03 2.26 2h35A17 PRO 4 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 2h35A17 PRO 4 HD3 0.00 0.24 0.24 -0.04 3.65 4.09 2h35A17 ALA 5 H 0.02 0.22 0.09 -0.55 8.40 8.18 2h35A17 ALA 5 HA 0.02 0.04 0.36 -0.75 4.34 4.00 2h35A17 ALA 5 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 2h35A17 ASP 6 H 0.04 0.06 -0.68 -0.55 8.40 7.28 2h35A17 ASP 6 HA 0.10 -0.01 0.27 -0.75 4.63 4.24 2h35A17 ASP 6 HB2 0.12 0.28 -0.07 -0.04 2.71 3.01 2h35A17 ASP 6 HB3 0.21 -0.02 0.07 -0.04 2.70 2.92 2h35A17 LYS 7 H 0.09 0.78 -0.56 -0.55 8.42 8.17 2h35A17 LYS 7 HA 0.01 0.08 0.65 -0.75 4.32 4.31 2h35A17 LYS 7 HB2 0.04 -0.05 0.18 -0.04 1.87 2.00 2h35A17 LYS 7 HB3 0.03 0.00 0.04 -0.04 1.79 1.83 2h35A17 LYS 7 HG2 0.23 -0.01 -0.01 -0.04 1.46 1.62 2h35A17 LYS 7 HG3 0.13 0.07 0.09 -0.04 1.46 1.71 2h35A17 LYS 7 HD2 0.04 -0.08 0.08 -0.04 1.69 1.68 2h35A17 LYS 7 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 2h35A17 LYS 7 HE2 0.04 0.05 -0.03 -0.04 2.99 3.02 2h35A17 LYS 7 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 2h35A17 THR 8 H 0.02 0.25 0.10 -0.55 8.28 8.10 2h35A17 THR 8 HA 0.00 0.03 0.34 -0.75 4.39 4.01 2h35A17 THR 8 HB 0.01 0.00 0.12 -0.04 4.32 4.41 2h35A17 THR 8 HG23 0.01 0.00 -0.06 -0.04 1.22 1.14 2h35A17 ASN 9 H 0.00 0.62 -0.61 -0.55 8.53 8.00 2h35A17 ASN 9 HA 0.00 0.03 0.47 -0.75 4.76 4.51 2h35A17 ASN 9 HB2 0.00 0.11 -0.03 -0.04 2.88 2.92 2h35A17 ASN 9 HB3 0.00 -0.07 -0.14 -0.04 2.79 2.54 2h35A17 ASN 9 HD21 0.01 -0.01 -0.14 -0.04 7.03 6.85 2h35A17 ASN 9 HD22 0.00 0.01 -0.15 -0.04 7.74 7.56 2h35A17 VAL 10 H -0.10 0.35 -0.15 -0.55 8.24 7.78 2h35A17 VAL 10 HA -0.17 -0.01 0.54 -0.75 4.13 3.73 2h35A17 VAL 10 HB -0.50 0.10 0.36 -0.04 2.12 2.04 2h35A17 VAL 10 HG13 -0.80 -0.02 -0.11 -0.04 0.97 0.01 2h35A17 VAL 10 HG23 -1.04 0.03 0.04 -0.04 0.95 -0.06 2h35A17 LYS 11 H -0.09 0.92 0.06 -0.55 8.42 8.76 2h35A17 LYS 11 HA 0.07 0.01 0.27 -0.75 4.32 3.92 2h35A17 LYS 11 HB2 -0.00 0.01 0.02 -0.04 1.87 1.86 2h35A17 LYS 11 HB3 0.03 0.00 -0.09 -0.04 1.79 1.70 2h35A17 LYS 11 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.36 2h35A17 LYS 11 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2h35A17 LYS 11 HD2 -0.12 -0.06 -0.01 -0.04 1.69 1.46 2h35A17 LYS 11 HD3 -0.03 -0.08 -0.40 -0.04 1.68 1.12 2h35A17 LYS 11 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.94 2h35A17 LYS 11 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2h35A17 ALA 12 H 0.02 0.38 -0.57 -0.55 8.40 7.69 2h35A17 ALA 12 HA 0.05 0.01 0.37 -0.75 4.34 4.02 2h35A17 ALA 12 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 2h35A17 ALA 13 H 0.08 0.47 0.02 -0.55 8.40 8.42 2h35A17 ALA 13 HA 0.12 0.02 0.43 -0.75 4.34 4.16 2h35A17 ALA 13 HB3 0.18 0.01 0.17 -0.04 1.41 1.72 2h35A17 TRP 14 H 0.32 0.88 -0.26 -0.55 7.97 8.36 2h35A17 TRP 14 HA 0.00 -0.06 0.46 -0.75 4.62 4.27 2h35A17 TRP 14 HB2 -0.08 0.16 -0.04 -0.04 3.23 3.23 2h35A17 TRP 14 HB3 -0.04 0.02 -0.05 -0.04 3.23 3.12 2h35A17 TRP 14 HD1 -0.05 0.03 -0.02 -0.04 7.22 7.14 2h35A17 TRP 14 HE1 -0.04 -0.01 0.02 -0.04 10.20 10.12 2h35A17 TRP 14 HE3 -0.02 0.01 -0.19 -0.04 7.59 7.35 2h35A17 TRP 14 HZ2 -0.02 0.04 0.08 -0.04 7.44 7.50 2h35A17 TRP 14 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.09 2h35A17 TRP 14 HH2 0.01 -0.04 -0.04 -0.04 7.19 7.08 2h35A17 GLY 15 H 0.15 0.47 -0.48 -0.55 8.43 8.03 2h35A17 GLY 15 HA2 0.04 -0.00 0.57 -0.51 4.01 4.11 2h35A17 GLY 15 HA3 0.06 0.01 0.35 -0.51 4.01 3.91 2h35A17 LYS 16 H 0.06 0.46 0.05 -0.55 8.42 8.44 2h35A17 LYS 16 HA 0.03 0.04 0.41 -0.75 4.32 4.04 2h35A17 LYS 16 HB2 0.06 0.04 0.02 -0.04 1.87 1.95 2h35A17 LYS 16 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 2h35A17 LYS 16 HG2 0.06 0.24 0.10 -0.04 1.46 1.82 2h35A17 LYS 16 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 2h35A17 LYS 16 HD2 0.03 -0.05 -0.18 -0.04 1.69 1.45 2h35A17 LYS 16 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2h35A17 LYS 16 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2h35A17 LYS 16 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2h35A17 VAL 17 H 0.03 0.40 -0.26 -0.55 8.24 7.86 2h35A17 VAL 17 HA 0.17 0.02 0.32 -0.75 4.13 3.89 2h35A17 VAL 17 HB -0.39 -0.02 0.18 -0.04 2.12 1.85 2h35A17 VAL 17 HG13 -0.60 -0.00 -0.24 -0.04 0.97 0.09 2h35A17 VAL 17 HG23 0.17 -0.04 0.03 -0.04 0.95 1.07 2h35A17 GLY 18 H -0.26 0.35 -0.11 -0.55 8.43 7.87 2h35A17 GLY 18 HA2 -0.18 0.07 0.33 -0.51 4.01 3.72 2h35A17 GLY 18 HA3 -0.05 0.11 0.34 -0.51 4.01 3.90 2h35A17 ALA 19 H -0.11 0.20 0.14 -0.55 8.40 8.08 2h35A17 ALA 19 HA -0.29 -0.01 0.42 -0.75 4.34 3.70 2h35A17 ALA 19 HB3 -0.31 0.02 0.19 -0.04 1.41 1.26 2h35A17 HIS 20 H -0.35 0.96 -0.37 -0.55 8.41 8.10 2h35A17 HIS 20 HA -0.30 0.05 0.53 -0.75 4.63 4.16 2h35A17 HIS 20 HB2 -0.25 0.21 -0.06 -0.04 3.26 3.13 2h35A17 HIS 20 HB3 -0.23 -0.10 0.15 -0.04 3.20 2.97 2h35A17 HIS 20 HD2 -0.07 0.25 -0.18 -0.04 6.97 6.93 2h35A17 HIS 20 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.63 2h35A17 ALA 21 H -0.45 0.26 0.17 -0.55 8.40 7.82 2h35A17 ALA 21 HA -0.65 0.16 0.68 -0.75 4.34 3.78 2h35A17 ALA 21 HB3 -0.84 0.05 0.14 -0.04 1.41 0.72 2h35A17 GLY 22 H -0.21 0.19 0.05 -0.55 8.43 7.91 2h35A17 GLY 22 HA2 0.01 0.22 0.06 -0.51 4.01 3.79 2h35A17 GLY 22 HA3 -0.05 0.06 0.15 -0.51 4.01 3.67 2h35A17 GLU 23 H -0.23 -0.08 -1.55 -0.55 8.60 6.19 2h35A17 GLU 23 HA 0.04 0.09 0.57 -0.75 4.29 4.23 2h35A17 GLU 23 HB2 -0.05 0.14 0.02 -0.04 2.09 2.16 2h35A17 GLU 23 HB3 0.11 -0.01 -0.01 -0.04 1.99 2.04 2h35A17 GLU 23 HG2 -0.21 -0.19 -0.32 -0.04 2.34 1.59 2h35A17 GLU 23 HG3 -0.04 0.13 -0.04 -0.04 2.34 2.35 2h35A17 TYR 24 H -0.35 0.41 0.09 -0.55 8.29 7.89 2h35A17 TYR 24 HA -0.16 0.02 0.41 -0.75 4.56 4.08 2h35A17 TYR 24 HB2 0.02 -0.02 0.21 -0.04 3.06 3.23 2h35A17 TYR 24 HB3 -0.02 -0.02 0.07 -0.04 2.98 2.96 2h35A17 TYR 24 HD2 0.11 -0.11 0.03 -0.04 7.15 7.13 2h35A17 TYR 24 HE2 0.12 -0.03 0.01 -0.04 6.85 6.91 2h35A17 GLY 25 H 0.12 0.49 -0.09 -0.55 8.43 8.41 2h35A17 GLY 25 HA2 0.16 0.02 0.32 -0.51 4.01 3.99 2h35A17 GLY 25 HA3 0.17 0.05 0.25 -0.51 4.01 3.97 2h35A17 ALA 26 H 0.12 0.29 -1.04 -0.55 8.40 7.22 2h35A17 ALA 26 HA 0.19 0.03 0.51 -0.75 4.34 4.31 2h35A17 ALA 26 HB3 0.12 0.08 0.06 -0.04 1.41 1.63 2h35A17 GLU 27 H 0.08 0.50 0.07 -0.55 8.60 8.70 2h35A17 GLU 27 HA 0.08 -0.03 0.42 -0.75 4.29 4.01 2h35A17 GLU 27 HB2 -0.10 0.13 0.14 -0.04 2.09 2.21 2h35A17 GLU 27 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.97 2h35A17 GLU 27 HG2 0.08 -0.06 0.03 -0.04 2.34 2.35 2h35A17 GLU 27 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 2h35A17 ALA 28 H 0.08 0.34 -0.66 -0.55 8.40 7.62 2h35A17 ALA 28 HA 0.07 0.06 0.37 -0.75 4.34 4.09 2h35A17 ALA 28 HB3 0.09 0.06 -0.05 -0.04 1.41 1.46 2h35A17 LEU 29 H 0.10 0.43 -0.35 -0.55 8.37 8.00 2h35A17 LEU 29 HA 0.03 0.05 0.44 -0.75 4.35 4.11 2h35A17 LEU 29 HB2 0.13 0.01 0.11 -0.04 1.64 1.85 2h35A17 LEU 29 HB3 -0.32 0.00 0.07 -0.04 1.64 1.35 2h35A17 LEU 29 HG 0.11 0.19 0.28 -0.04 1.64 2.17 2h35A17 LEU 29 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 2h35A17 LEU 29 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.75 2h35A17 GLU 30 H 0.12 0.27 -0.22 -0.55 8.60 8.22 2h35A17 GLU 30 HA 0.10 0.10 0.47 -0.75 4.29 4.20 2h35A17 GLU 30 HB2 0.09 0.11 0.03 -0.04 2.09 2.27 2h35A17 GLU 30 HB3 0.07 0.01 0.12 -0.04 1.99 2.15 2h35A17 GLU 30 HG2 0.15 0.01 0.01 -0.04 2.34 2.46 2h35A17 GLU 30 HG3 0.16 0.07 0.07 -0.04 2.34 2.60 2h35A17 ARG 31 H 0.11 0.21 -0.73 -0.55 8.46 7.49 2h35A17 ARG 31 HA 0.08 0.09 0.54 -0.75 4.34 4.29 2h35A17 ARG 31 HB2 0.07 0.10 0.09 -0.04 1.90 2.11 2h35A17 ARG 31 HB3 0.09 0.07 0.11 -0.04 1.80 2.03 2h35A17 ARG 31 HG2 0.08 -0.00 -0.04 -0.04 1.67 1.66 2h35A17 ARG 31 HG3 0.06 -0.06 -0.04 -0.04 1.67 1.59 2h35A17 ARG 31 HD2 0.05 0.04 -0.08 -0.04 3.22 3.18 2h35A17 ARG 31 HD3 0.05 0.00 -0.06 -0.04 3.22 3.17 2h35A17 MET 32 H 0.12 0.45 -0.05 -0.55 8.47 8.45 2h35A17 MET 32 HA 0.11 0.03 0.34 -0.75 4.52 4.25 2h35A17 MET 32 HB2 0.02 0.01 -0.05 -0.04 2.15 2.09 2h35A17 MET 32 HB3 0.08 -0.06 -0.07 -0.04 2.03 1.93 2h35A17 MET 32 HG2 0.10 0.21 0.18 -0.04 2.63 3.08 2h35A17 MET 32 HG3 0.19 0.16 0.08 -0.04 2.56 2.94 2h35A17 MET 32 HE3 0.03 0.02 -0.03 -0.04 2.10 2.07 2h35A17 PHE 33 H 0.30 0.20 -0.58 -0.55 8.34 7.70 2h35A17 PHE 33 HA 0.04 0.07 0.29 -0.75 4.62 4.27 2h35A17 PHE 33 HB2 0.03 0.03 0.06 -0.04 3.15 3.22 2h35A17 PHE 33 HB3 0.03 -0.01 -0.11 -0.04 3.06 2.93 2h35A17 PHE 33 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.26 2h35A17 PHE 33 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 2h35A17 PHE 33 HZ -0.26 0.14 -0.06 -0.04 7.32 7.09 2h35A17 LEU 34 H 0.15 0.27 -0.39 -0.55 8.37 7.85 2h35A17 LEU 34 HA 0.05 0.09 0.56 -0.75 4.35 4.29 2h35A17 LEU 34 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 2h35A17 LEU 34 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.54 2h35A17 LEU 34 HG 0.09 -0.03 -0.07 -0.04 1.64 1.59 2h35A17 LEU 34 HD13 0.03 0.02 0.03 -0.04 0.93 0.98 2h35A17 LEU 34 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 2h35A17 SER 35 H 0.02 0.59 0.01 -0.55 8.46 8.54 2h35A17 SER 35 HA -0.25 -0.02 0.32 -0.75 4.49 3.79 2h35A17 SER 35 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2h35A17 SER 35 HB3 0.12 0.02 0.03 -0.04 3.93 4.06 2h35A17 PHE 36 H 0.03 0.16 -1.25 -0.55 8.34 6.73 2h35A17 PHE 36 HA -0.03 0.09 0.55 -0.75 4.62 4.47 2h35A17 PHE 36 HB2 -0.07 0.06 -0.04 -0.04 3.15 3.05 2h35A17 PHE 36 HB3 -0.06 -0.15 0.05 -0.04 3.06 2.86 2h35A17 PHE 36 HD2 -0.05 -0.10 -0.12 -0.04 7.28 6.97 2h35A17 PHE 36 HE2 -0.05 -0.07 -0.01 -0.04 7.38 7.21 2h35A17 PHE 36 HZ -0.05 -0.06 0.01 -0.04 7.32 7.17 2h35A17 PRO 37 HA 0.04 0.24 0.46 -0.51 4.44 4.67 2h35A17 PRO 37 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 2h35A17 PRO 37 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 2h35A17 PRO 37 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 2h35A17 PRO 37 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 2h35A17 PRO 37 HD2 -0.01 0.03 0.15 -0.04 3.68 3.82 2h35A17 PRO 37 HD3 -0.07 0.46 0.04 -0.04 3.65 4.04 2h35A17 THR 38 H 0.07 0.13 -0.52 -0.55 8.28 7.42 2h35A17 THR 38 HA -0.02 -0.00 0.31 -0.75 4.39 3.93 2h35A17 THR 38 HB 0.00 0.01 0.02 -0.04 4.32 4.31 2h35A17 THR 38 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 2h35A17 THR 39 H -0.05 0.48 -0.76 -0.55 8.28 7.40 2h35A17 THR 39 HA 0.01 0.04 0.46 -0.75 4.39 4.15 2h35A17 THR 39 HB -0.79 -0.03 -0.02 -0.04 4.32 3.44 2h35A17 THR 39 HG23 -0.19 -0.02 -0.06 -0.04 1.22 0.90 2h35A17 LYS 40 H -0.05 0.91 0.02 -0.55 8.42 8.74 2h35A17 LYS 40 HA 0.19 0.15 0.30 -0.75 4.32 4.21 2h35A17 LYS 40 HB2 0.14 0.02 0.12 -0.04 1.87 2.10 2h35A17 LYS 40 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2h35A17 LYS 40 HG2 0.12 -0.06 -0.12 -0.04 1.46 1.36 2h35A17 LYS 40 HG3 0.20 -0.00 -0.06 -0.04 1.46 1.56 2h35A17 LYS 40 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.63 2h35A17 LYS 40 HD3 0.09 -0.04 -0.04 -0.04 1.68 1.64 2h35A17 LYS 40 HE2 0.14 0.02 -0.02 -0.04 2.99 3.10 2h35A17 LYS 40 HE3 0.08 0.02 0.02 -0.04 2.99 3.07 2h35A17 THR 41 H -0.06 0.25 -0.30 -0.55 8.28 7.62 2h35A17 THR 41 HA -0.11 -0.03 0.30 -0.75 4.39 3.80 2h35A17 THR 41 HB -0.17 -0.05 0.10 -0.04 4.32 4.16 2h35A17 THR 41 HG23 -0.65 -0.03 -0.06 -0.04 1.22 0.44 2h35A17 TYR 42 H -0.07 0.24 -1.00 -0.55 8.29 6.91 2h35A17 TYR 42 HA -0.90 0.02 0.57 -0.75 4.56 3.49 2h35A17 TYR 42 HB2 -0.09 0.24 0.09 -0.04 3.06 3.26 2h35A17 TYR 42 HB3 -0.20 -0.08 0.19 -0.04 2.98 2.85 2h35A17 TYR 42 HD2 -0.18 0.07 0.03 -0.04 7.15 7.02 2h35A17 TYR 42 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 2h35A17 PHE 43 H -0.14 0.26 -0.77 -0.55 8.34 7.13 2h35A17 PHE 43 HA 0.10 -0.05 0.35 -0.75 4.62 4.27 2h35A17 PHE 43 HB2 0.25 0.10 0.15 -0.04 3.15 3.62 2h35A17 PHE 43 HB3 0.13 -0.13 0.08 -0.04 3.06 3.10 2h35A17 PHE 43 HD2 0.11 0.01 -0.04 -0.04 7.28 7.32 2h35A17 PHE 43 HE2 0.06 -0.03 -0.00 -0.04 7.38 7.37 2h35A17 PHE 43 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 2h35A17 PRO 44 HA 0.05 0.15 0.36 -0.51 4.44 4.49 2h35A17 PRO 44 HB2 -0.01 -0.12 -0.16 -0.04 2.28 1.95 2h35A17 PRO 44 HB3 0.04 0.08 0.03 -0.04 2.02 2.13 2h35A17 PRO 44 HG2 0.09 -0.09 0.08 -0.04 2.03 2.07 2h35A17 PRO 44 HG3 0.07 0.07 0.05 -0.04 2.03 2.18 2h35A17 PRO 44 HD2 0.23 0.08 0.21 -0.04 3.68 4.17 2h35A17 PRO 44 HD3 0.18 0.16 0.15 -0.04 3.65 4.10 2h35A17 HIS 45 H 0.18 0.11 -0.08 -0.55 8.41 8.07 2h35A17 HIS 45 HA 0.15 -0.06 0.26 -0.75 4.63 4.24 2h35A17 HIS 45 HB2 0.19 -0.07 0.15 -0.04 3.26 3.49 2h35A17 HIS 45 HB3 0.24 0.03 -0.06 -0.04 3.20 3.36 2h35A17 HIS 45 HD2 0.26 0.36 -0.18 -0.04 6.97 7.36 2h35A17 HIS 45 HE1 0.08 -0.13 -0.05 -0.04 7.75 7.60 2h35A17 PHE 46 H 0.03 -0.06 -0.97 -0.55 8.34 6.79 2h35A17 PHE 46 HA -0.01 -0.00 0.42 -0.75 4.62 4.27 2h35A17 PHE 46 HB2 -0.35 0.37 -0.33 -0.04 3.15 2.80 2h35A17 PHE 46 HB3 -0.51 -0.08 0.10 -0.04 3.06 2.53 2h35A17 PHE 46 HD2 -0.09 0.16 0.11 -0.04 7.28 7.41 2h35A17 PHE 46 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 2h35A17 PHE 46 HZ 0.02 -0.02 0.10 -0.04 7.32 7.37 2h35A17 ASP 47 H -0.09 0.18 -0.03 -0.55 8.40 7.91 2h35A17 ASP 47 HA -0.05 0.09 0.34 -0.75 4.63 4.25 2h35A17 ASP 47 HB2 -0.20 -0.11 0.01 -0.04 2.71 2.36 2h35A17 ASP 47 HB3 -0.09 0.00 0.02 -0.04 2.70 2.59 2h35A17 LEU 48 H -0.26 -0.06 -0.44 -0.55 8.37 7.06 2h35A17 LEU 48 HA -0.07 -0.10 0.34 -0.75 4.35 3.76 2h35A17 LEU 48 HB2 -0.08 0.20 -0.23 -0.04 1.64 1.49 2h35A17 LEU 48 HB3 -0.05 -0.06 0.20 -0.04 1.64 1.68 2h35A17 LEU 48 HG -0.05 -0.04 0.06 -0.04 1.64 1.57 2h35A17 LEU 48 HD13 -0.55 -0.00 -0.05 -0.04 0.93 0.29 2h35A17 LEU 48 HD23 -0.08 -0.03 0.05 -0.04 0.89 0.78 2h35A17 SER 49 H -0.06 -0.14 -1.17 -0.55 8.46 6.54 2h35A17 SER 49 HA 0.01 0.13 0.43 -0.75 4.49 4.31 2h35A17 SER 49 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2h35A17 SER 49 HB3 -0.03 -0.06 -0.00 -0.04 3.93 3.80 2h35A17 HIS 50 H 0.04 -0.03 -1.30 -0.55 8.41 6.58 2h35A17 HIS 50 HA -0.02 -0.07 0.29 -0.75 4.63 4.07 2h35A17 HIS 50 HB2 -0.01 0.07 -0.19 -0.04 3.26 3.10 2h35A17 HIS 50 HB3 -0.01 0.23 0.00 -0.04 3.20 3.38 2h35A17 HIS 50 HD2 0.01 -0.02 0.07 -0.04 6.97 6.99 2h35A17 HIS 50 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2h35A17 GLY 51 H -0.72 0.15 0.10 -0.55 8.43 7.42 2h35A17 GLY 51 HA2 -0.26 -0.00 0.32 -0.51 4.01 3.56 2h35A17 GLY 51 HA3 -0.22 0.17 0.32 -0.51 4.01 3.77 2h35A17 SER 52 H -0.11 -0.11 -1.08 -0.55 8.46 6.61 2h35A17 SER 52 HA -0.08 0.24 0.39 -0.75 4.49 4.28 2h35A17 SER 52 HB2 -0.11 0.05 -0.17 -0.04 3.95 3.68 2h35A17 SER 52 HB3 -0.18 -0.13 -0.15 -0.04 3.93 3.43 2h35A17 ALA 53 H -0.10 0.03 -0.39 -0.55 8.40 7.39 2h35A17 ALA 53 HA -0.05 0.03 0.31 -0.75 4.34 3.89 2h35A17 ALA 53 HB3 -0.04 0.09 -0.06 -0.04 1.41 1.35 2h35A17 GLN 54 H -0.09 1.15 -0.24 -0.55 8.47 8.74 2h35A17 GLN 54 HA -0.04 0.07 0.31 -0.75 4.36 3.95 2h35A17 GLN 54 HB2 -0.08 0.04 0.07 -0.04 2.15 2.14 2h35A17 GLN 54 HB3 -0.08 0.12 0.12 -0.04 2.02 2.14 2h35A17 GLN 54 HG2 -0.24 -0.20 -0.24 -0.04 2.40 1.69 2h35A17 GLN 54 HG3 -0.47 0.03 -0.36 -0.04 2.39 1.54 2h35A17 GLN 54 HE21 -0.39 0.04 -0.08 -0.04 6.97 6.50 2h35A17 GLN 54 HE22 -0.12 -0.05 0.02 -0.04 7.69 7.49 2h35A17 VAL 55 H -0.15 -0.11 -1.24 -0.55 8.24 6.19 2h35A17 VAL 55 HA -0.09 0.14 0.46 -0.75 4.13 3.89 2h35A17 VAL 55 HB -0.04 -0.06 -0.06 -0.04 2.12 1.92 2h35A17 VAL 55 HG13 0.21 0.01 -0.10 -0.04 0.97 1.06 2h35A17 VAL 55 HG23 -0.47 0.00 -0.11 -0.04 0.95 0.34 2h35A17 LYS 56 H 0.00 0.63 0.00 -0.55 8.42 8.50 2h35A17 LYS 56 HA 0.08 0.07 0.42 -0.75 4.32 4.13 2h35A17 LYS 56 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 2h35A17 LYS 56 HB3 0.02 -0.06 0.13 -0.04 1.79 1.84 2h35A17 LYS 56 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.36 2h35A17 LYS 56 HG3 0.01 -0.02 -0.27 -0.04 1.46 1.15 2h35A17 LYS 56 HD2 -0.01 -0.09 0.04 -0.04 1.69 1.59 2h35A17 LYS 56 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.55 2h35A17 LYS 56 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 2h35A17 LYS 56 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2h35A17 GLY 57 H 0.06 0.22 -0.60 -0.55 8.43 7.56 2h35A17 GLY 57 HA2 0.05 0.06 0.41 -0.51 4.01 4.02 2h35A17 GLY 57 HA3 0.08 0.09 0.27 -0.51 4.01 3.93 2h35A17 HIS 58 H 0.29 0.29 -0.04 -0.55 8.41 8.40 2h35A17 HIS 58 HA 0.12 0.06 0.46 -0.75 4.63 4.51 2h35A17 HIS 58 HB2 0.30 0.04 0.14 -0.04 3.26 3.70 2h35A17 HIS 58 HB3 0.35 0.07 0.13 -0.04 3.20 3.71 2h35A17 HIS 58 HD2 0.05 0.05 0.04 -0.04 6.97 7.07 2h35A17 HIS 58 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 2h35A17 GLY 59 H 0.24 0.37 -0.37 -0.55 8.43 8.12 2h35A17 GLY 59 HA2 0.26 0.02 0.13 -0.51 4.01 3.90 2h35A17 GLY 59 HA3 0.15 0.24 0.26 -0.51 4.01 4.15 2h35A17 LYS 60 H 0.08 0.44 -0.39 -0.55 8.42 7.99 2h35A17 LYS 60 HA 0.03 -0.12 0.51 -0.75 4.32 3.99 2h35A17 LYS 60 HB2 0.02 0.23 0.12 -0.04 1.87 2.19 2h35A17 LYS 60 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 2h35A17 LYS 60 HG2 -0.01 -0.15 0.02 -0.04 1.46 1.27 2h35A17 LYS 60 HG3 0.02 0.25 0.08 -0.04 1.46 1.77 2h35A17 LYS 60 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 2h35A17 LYS 60 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 2h35A17 LYS 60 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2h35A17 LYS 60 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 2h35A17 LYS 61 H -0.02 0.37 -0.42 -0.55 8.42 7.80 2h35A17 LYS 61 HA -0.02 0.06 0.43 -0.75 4.32 4.04 2h35A17 LYS 61 HB2 -0.37 0.25 0.24 -0.04 1.87 1.96 2h35A17 LYS 61 HB3 -0.16 -0.00 0.01 -0.04 1.79 1.60 2h35A17 LYS 61 HG2 -0.16 0.02 0.04 -0.04 1.46 1.31 2h35A17 LYS 61 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 2h35A17 LYS 61 HD2 -0.07 0.06 0.19 -0.04 1.69 1.83 2h35A17 LYS 61 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 2h35A17 LYS 61 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2h35A17 LYS 61 HE3 -0.01 -0.15 -0.35 -0.04 2.99 2.44 2h35A17 VAL 62 H 0.01 0.40 -0.04 -0.55 8.24 8.06 2h35A17 VAL 62 HA 0.06 0.06 0.37 -0.75 4.13 3.87 2h35A17 VAL 62 HB 0.17 0.05 0.11 -0.04 2.12 2.40 2h35A17 VAL 62 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 2h35A17 VAL 62 HG23 0.20 0.03 0.05 -0.04 0.95 1.18 2h35A17 ALA 63 H 0.14 0.48 -0.26 -0.55 8.40 8.21 2h35A17 ALA 63 HA 0.50 0.04 0.39 -0.75 4.34 4.51 2h35A17 ALA 63 HB3 0.13 0.01 -0.05 -0.04 1.41 1.46 2h35A17 ASP 64 H 0.10 0.65 -0.25 -0.55 8.40 8.36 2h35A17 ASP 64 HA 0.11 -0.03 0.50 -0.75 4.63 4.46 2h35A17 ASP 64 HB2 0.04 -0.03 0.17 -0.04 2.71 2.85 2h35A17 ASP 64 HB3 0.04 0.07 0.21 -0.04 2.70 2.97 2h35A17 ALA 65 H 0.07 0.63 -0.29 -0.55 8.40 8.26 2h35A17 ALA 65 HA 0.03 0.05 0.58 -0.75 4.34 4.24 2h35A17 ALA 65 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2h35A17 LEU 66 H 0.05 0.88 0.11 -0.55 8.37 8.86 2h35A17 LEU 66 HA -0.03 0.06 0.53 -0.75 4.35 4.16 2h35A17 LEU 66 HB2 -0.09 -0.03 0.08 -0.04 1.64 1.56 2h35A17 LEU 66 HB3 -0.03 0.23 0.17 -0.04 1.64 1.97 2h35A17 LEU 66 HG -0.76 0.06 -0.28 -0.04 1.64 0.62 2h35A17 LEU 66 HD13 -0.65 -0.02 -0.04 -0.04 0.93 0.18 2h35A17 LEU 66 HD23 -0.66 -0.01 -0.05 -0.04 0.89 0.13 2h35A17 THR 67 H 0.08 0.47 -0.30 -0.55 8.28 7.99 2h35A17 THR 67 HA -0.15 0.03 0.53 -0.75 4.39 4.05 2h35A17 THR 67 HB 0.21 0.02 0.21 -0.04 4.32 4.72 2h35A17 THR 67 HG23 0.25 -0.02 -0.09 -0.04 1.22 1.31 2h35A17 ASN 68 H 0.06 0.50 -0.26 -0.55 8.53 8.29 2h35A17 ASN 68 HA 0.04 0.01 0.35 -0.75 4.76 4.41 2h35A17 ASN 68 HB2 0.05 0.09 0.21 -0.04 2.88 3.20 2h35A17 ASN 68 HB3 0.05 0.09 0.15 -0.04 2.79 3.03 2h35A17 ASN 68 HD21 0.05 0.04 -0.10 -0.04 7.03 6.97 2h35A17 ASN 68 HD22 0.07 -0.06 -0.02 -0.04 7.74 7.68 2h35A17 ALA 69 H 0.01 0.16 -1.11 -0.55 8.40 6.90 2h35A17 ALA 69 HA 0.07 -0.03 0.63 -0.75 4.34 4.26 2h35A17 ALA 69 HB3 0.05 0.07 0.09 -0.04 1.41 1.58 2h35A17 VAL 70 H -0.08 0.50 0.04 -0.55 8.24 8.15 2h35A17 VAL 70 HA 0.01 0.01 0.34 -0.75 4.13 3.73 2h35A17 VAL 70 HB -0.23 0.08 0.20 -0.04 2.12 2.13 2h35A17 VAL 70 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 2h35A17 VAL 70 HG23 -0.59 -0.01 0.03 -0.04 0.95 0.34 2h35A17 ALA 71 H -0.09 0.34 -0.83 -0.55 8.40 7.27 2h35A17 ALA 71 HA -0.23 0.01 0.31 -0.75 4.34 3.67 2h35A17 ALA 71 HB3 -0.32 0.05 0.02 -0.04 1.41 1.13 2h35A17 HIS 72 H -0.07 0.54 -0.64 -0.55 8.41 7.69 2h35A17 HIS 72 HA 0.01 0.16 0.60 -0.75 4.63 4.65 2h35A17 HIS 72 HB2 -0.00 -0.15 0.01 -0.04 3.26 3.08 2h35A17 HIS 72 HB3 -0.00 -0.05 -0.03 -0.04 3.20 3.07 2h35A17 HIS 72 HD2 0.00 0.16 -0.05 -0.04 6.97 7.04 2h35A17 HIS 72 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 2h35A17 VAL 73 H 0.11 0.33 0.31 -0.55 8.24 8.44 2h35A17 VAL 73 HA 0.01 -0.08 0.34 -0.75 4.13 3.64 2h35A17 VAL 73 HB 0.17 0.01 -0.18 -0.04 2.12 2.08 2h35A17 VAL 73 HG13 0.07 0.01 -0.29 -0.04 0.97 0.72 2h35A17 VAL 73 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.91 2h35A17 ASP 74 H 0.08 -0.18 -1.19 -0.55 8.40 6.56 2h35A17 ASP 74 HA -0.01 0.23 0.77 -0.75 4.63 4.87 2h35A17 ASP 74 HB2 0.05 0.03 0.00 -0.04 2.71 2.75 2h35A17 ASP 74 HB3 0.01 -0.06 0.16 -0.04 2.70 2.78 2h35A17 ASP 75 H 0.03 -0.18 -0.03 -0.55 8.40 7.68 2h35A17 ASP 75 HA -0.03 0.13 0.36 -0.75 4.63 4.33 2h35A17 ASP 75 HB2 -0.03 0.27 -0.04 -0.04 2.71 2.87 2h35A17 ASP 75 HB3 -0.08 -0.03 -0.10 -0.04 2.70 2.45 2h35A17 MET 76 H -0.01 0.05 0.09 -0.55 8.47 8.05 2h35A17 MET 76 HA 0.00 0.14 0.62 -0.75 4.52 4.53 2h35A17 MET 76 HB2 0.02 0.05 0.09 -0.04 2.15 2.26 2h35A17 MET 76 HB3 0.05 -0.09 0.20 -0.04 2.03 2.15 2h35A17 MET 76 HG2 -0.05 -0.01 0.01 -0.04 2.63 2.55 2h35A17 MET 76 HG3 -0.05 0.09 -0.24 -0.04 2.56 2.32 2h35A17 MET 76 HE3 -0.20 -0.01 -0.21 -0.04 2.10 1.64 2h35A17 PRO 77 HA -0.05 0.10 0.27 -0.51 4.44 4.25 2h35A17 PRO 77 HB2 -0.04 0.05 -0.11 -0.04 2.28 2.14 2h35A17 PRO 77 HB3 -0.05 0.08 0.05 -0.04 2.02 2.06 2h35A17 PRO 77 HG2 -0.04 0.10 -0.05 -0.04 2.03 2.00 2h35A17 PRO 77 HG3 -0.06 0.10 0.01 -0.04 2.03 2.03 2h35A17 PRO 77 HD2 -0.04 0.04 -0.25 -0.04 3.68 3.39 2h35A17 PRO 77 HD3 -0.04 -0.02 0.07 -0.04 3.65 3.61 2h35A17 ASN 78 H -0.04 0.12 -0.76 -0.55 8.53 7.31 2h35A17 ASN 78 HA -0.02 0.20 0.70 -0.75 4.76 4.88 2h35A17 ASN 78 HB2 -0.03 0.01 0.00 -0.04 2.88 2.82 2h35A17 ASN 78 HB3 -0.03 0.00 -0.01 -0.04 2.79 2.71 2h35A17 ASN 78 HD21 -0.05 0.01 -0.31 -0.04 7.03 6.65 2h35A17 ASN 78 HD22 -0.09 0.07 0.07 -0.04 7.74 7.75 2h35A17 ALA 79 H -0.03 0.16 0.00 -0.55 8.40 7.99 2h35A17 ALA 79 HA -0.02 0.11 0.57 -0.75 4.34 4.24 2h35A17 ALA 79 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 2h35A17 LEU 80 H -0.02 0.61 -0.02 -0.55 8.37 8.40 2h35A17 LEU 80 HA -0.00 0.05 0.61 -0.75 4.35 4.26 2h35A17 LEU 80 HB2 -0.04 0.07 -0.08 -0.04 1.64 1.55 2h35A17 LEU 80 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 2h35A17 LEU 80 HG -0.01 0.08 0.04 -0.04 1.64 1.70 2h35A17 LEU 80 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 2h35A17 LEU 80 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 2h35A17 SER 81 H -0.01 0.19 -1.12 -0.55 8.46 6.97 2h35A17 SER 81 HA -0.01 0.17 0.41 -0.75 4.49 4.31 2h35A17 SER 81 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.96 2h35A17 SER 81 HB3 -0.02 0.21 0.23 -0.04 3.93 4.31 2h35A17 ALA 82 H 0.00 0.17 -0.46 -0.55 8.40 7.56 2h35A17 ALA 82 HA 0.01 0.15 0.57 -0.75 4.34 4.32 2h35A17 ALA 82 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2h35A17 LEU 83 H 0.03 0.13 -0.05 -0.55 8.37 7.93 2h35A17 LEU 83 HA 0.09 0.01 0.36 -0.75 4.35 4.05 2h35A17 LEU 83 HB2 0.05 0.14 0.03 -0.04 1.64 1.82 2h35A17 LEU 83 HB3 0.17 -0.01 0.07 -0.04 1.64 1.82 2h35A17 LEU 83 HG 0.02 -0.02 0.14 -0.04 1.64 1.75 2h35A17 LEU 83 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2h35A17 LEU 83 HD23 0.04 -0.02 0.04 -0.04 0.89 0.90 2h35A17 SER 84 H 0.05 0.29 -0.50 -0.55 8.46 7.75 2h35A17 SER 84 HA 0.13 0.09 0.43 -0.75 4.49 4.38 2h35A17 SER 84 HB2 0.02 0.13 0.06 -0.04 3.95 4.11 2h35A17 SER 84 HB3 0.00 0.07 0.15 -0.04 3.93 4.11 2h35A17 ASP 85 H 0.05 0.76 -0.51 -0.55 8.40 8.15 2h35A17 ASP 85 HA 0.06 -0.02 0.53 -0.75 4.63 4.45 2h35A17 ASP 85 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 2h35A17 ASP 85 HB3 0.01 -0.09 0.08 -0.04 2.70 2.65 2h35A17 LEU 86 H 0.02 0.40 -0.09 -0.55 8.37 8.16 2h35A17 LEU 86 HA -0.06 0.05 0.47 -0.75 4.35 4.06 2h35A17 LEU 86 HB2 -0.08 -0.08 0.05 -0.04 1.64 1.48 2h35A17 LEU 86 HB3 -0.28 0.08 0.08 -0.04 1.64 1.48 2h35A17 LEU 86 HG -0.14 -0.01 0.03 -0.04 1.64 1.49 2h35A17 LEU 86 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 2h35A17 LEU 86 HD23 -0.43 0.01 -0.22 -0.04 0.89 0.22 2h35A17 HIS 87 H 0.08 0.27 -0.15 -0.55 8.41 8.07 2h35A17 HIS 87 HA 0.00 0.16 0.72 -0.75 4.63 4.76 2h35A17 HIS 87 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 2h35A17 HIS 87 HB3 0.04 0.01 0.06 -0.04 3.20 3.27 2h35A17 HIS 87 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 2h35A17 HIS 87 HE1 0.01 -0.11 -0.03 -0.04 7.75 7.57 2h35A17 ALA 88 H 0.10 0.35 -0.15 -0.55 8.40 8.15 2h35A17 ALA 88 HA 0.04 0.09 0.59 -0.75 4.34 4.31 2h35A17 ALA 88 HB3 0.05 -0.06 0.18 -0.04 1.41 1.54 2h35A17 HIS 89 H 0.13 0.19 0.13 -0.55 8.41 8.31 2h35A17 HIS 89 HA 0.00 -0.02 0.34 -0.75 4.63 4.20 2h35A17 HIS 89 HB2 0.00 -0.05 0.18 -0.04 3.26 3.35 2h35A17 HIS 89 HB3 -0.00 0.12 0.07 -0.04 3.20 3.35 2h35A17 HIS 89 HD2 0.00 -0.01 0.05 -0.04 6.97 6.96 2h35A17 HIS 89 HE1 0.00 -0.05 0.05 -0.04 7.75 7.72 2h35A17 LYS 90 H 0.06 0.12 -1.77 -0.55 8.42 6.28 2h35A17 LYS 90 HA 0.05 -0.06 0.53 -0.75 4.32 4.08 2h35A17 LYS 90 HB2 0.02 -0.03 -0.19 -0.04 1.87 1.63 2h35A17 LYS 90 HB3 -0.03 0.04 -0.01 -0.04 1.79 1.75 2h35A17 LYS 90 HG2 0.04 -0.13 0.13 -0.04 1.46 1.47 2h35A17 LYS 90 HG3 0.12 0.19 0.03 -0.04 1.46 1.76 2h35A17 LYS 90 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 2h35A17 LYS 90 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 2h35A17 LYS 90 HE2 -0.02 0.07 -0.11 -0.04 2.99 2.90 2h35A17 LYS 90 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.80 2h35A17 LEU 91 H -0.01 0.02 0.11 -0.55 8.37 7.95 2h35A17 LEU 91 HA -0.07 -0.08 0.41 -0.75 4.35 3.85 2h35A17 LEU 91 HB2 -0.11 0.41 -0.19 -0.04 1.64 1.72 2h35A17 LEU 91 HB3 -0.07 -0.08 0.31 -0.04 1.64 1.76 2h35A17 LEU 91 HG -0.12 -0.04 0.09 -0.04 1.64 1.53 2h35A17 LEU 91 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2h35A17 LEU 91 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 2h35A17 ARG 92 H -0.02 -0.01 -0.04 -0.55 8.46 7.84 2h35A17 ARG 92 HA -0.02 0.33 0.32 -0.75 4.34 4.21 2h35A17 ARG 92 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.94 2h35A17 ARG 92 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 2h35A17 ARG 92 HG2 -0.01 -0.08 -0.07 -0.04 1.67 1.47 2h35A17 ARG 92 HG3 -0.01 -0.05 -0.21 -0.04 1.67 1.36 2h35A17 ARG 92 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 2h35A17 ARG 92 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 2h35A17 VAL 93 H -0.11 -0.01 -1.51 -0.55 8.24 6.06 2h35A17 VAL 93 HA -0.20 -0.14 0.30 -0.75 4.13 3.34 2h35A17 VAL 93 HB -0.12 0.11 0.10 -0.04 2.12 2.17 2h35A17 VAL 93 HG13 -0.24 0.01 -0.08 -0.04 0.97 0.62 2h35A17 VAL 93 HG23 -0.47 -0.04 0.02 -0.04 0.95 0.42 2h35A17 ASP 94 H -0.11 -0.03 0.19 -0.55 8.40 7.92 2h35A17 ASP 94 HA -0.10 0.17 0.43 -0.75 4.63 4.36 2h35A17 ASP 94 HB2 -0.15 -0.11 0.05 -0.04 2.71 2.45 2h35A17 ASP 94 HB3 -0.11 -0.00 0.15 -0.04 2.70 2.69 2h35A17 PRO 95 HA -0.88 0.17 0.46 -0.51 4.44 3.68 2h35A17 PRO 95 HB2 -0.16 -0.05 0.04 -0.04 2.28 2.08 2h35A17 PRO 95 HB3 0.02 0.15 0.13 -0.04 2.02 2.28 2h35A17 PRO 95 HG2 -0.11 -0.04 0.04 -0.04 2.03 1.88 2h35A17 PRO 95 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 2h35A17 PRO 95 HD2 -0.12 0.02 0.25 -0.04 3.68 3.80 2h35A17 PRO 95 HD3 -0.09 0.29 0.21 -0.04 3.65 4.03 2h35A17 VAL 96 H -0.28 0.14 -0.50 -0.55 8.24 7.05 2h35A17 VAL 96 HA -0.23 0.03 0.29 -0.75 4.13 3.47 2h35A17 VAL 96 HB -0.23 0.06 -0.09 -0.04 2.12 1.81 2h35A17 VAL 96 HG13 -0.19 -0.00 0.06 -0.04 0.97 0.80 2h35A17 VAL 96 HG23 -0.15 0.01 0.01 -0.04 0.95 0.77 2h35A17 ASN 97 H -0.58 0.17 -1.28 -0.55 8.53 6.30 2h35A17 ASN 97 HA -0.21 0.07 0.47 -0.75 4.76 4.33 2h35A17 ASN 97 HB2 -0.39 0.08 0.06 -0.04 2.88 2.59 2h35A17 ASN 97 HB3 -0.12 -0.07 -0.01 -0.04 2.79 2.55 2h35A17 ASN 97 HD21 -0.14 -0.05 -0.03 -0.04 7.03 6.78 2h35A17 ASN 97 HD22 -0.20 0.02 -0.05 -0.04 7.74 7.47 2h35A17 PHE 98 H -1.07 0.50 0.06 -0.55 8.34 7.27 2h35A17 PHE 98 HA -0.03 -0.02 0.34 -0.75 4.62 4.17 2h35A17 PHE 98 HB2 -0.04 0.02 0.01 -0.04 3.15 3.09 2h35A17 PHE 98 HB3 -0.03 -0.02 0.04 -0.04 3.06 3.00 2h35A17 PHE 98 HD2 -0.06 -0.07 0.02 -0.04 7.28 7.12 2h35A17 PHE 98 HE2 -0.11 0.03 0.03 -0.04 7.38 7.29 2h35A17 PHE 98 HZ -0.10 0.11 0.00 -0.04 7.32 7.29 2h35A17 LYS 99 H -0.02 0.20 -0.53 -0.55 8.42 7.51 2h35A17 LYS 99 HA 0.07 0.02 0.34 -0.75 4.32 4.00 2h35A17 LYS 99 HB2 -0.07 0.17 0.02 -0.04 1.87 1.94 2h35A17 LYS 99 HB3 0.00 -0.02 0.05 -0.04 1.79 1.77 2h35A17 LYS 99 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 2h35A17 LYS 99 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.34 2h35A17 LYS 99 HD2 -0.08 0.04 0.02 -0.04 1.69 1.63 2h35A17 LYS 99 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2h35A17 LYS 99 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2h35A17 LYS 99 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2h35A17 LEU 100 H -0.03 0.43 -0.34 -0.55 8.37 7.89 2h35A17 LEU 100 HA 0.09 0.08 0.61 -0.75 4.35 4.37 2h35A17 LEU 100 HB2 -0.00 -0.04 0.20 -0.04 1.64 1.76 2h35A17 LEU 100 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 2h35A17 LEU 100 HG -0.15 0.18 0.19 -0.04 1.64 1.82 2h35A17 LEU 100 HD13 -0.22 -0.00 -0.04 -0.04 0.93 0.63 2h35A17 LEU 100 HD23 -0.14 -0.03 -0.16 -0.04 0.89 0.52 2h35A17 LEU 101 H 0.05 0.53 0.11 -0.55 8.37 8.52 2h35A17 LEU 101 HA 0.09 0.00 0.35 -0.75 4.35 4.04 2h35A17 LEU 101 HB2 0.09 0.03 0.05 -0.04 1.64 1.76 2h35A17 LEU 101 HB3 0.13 0.02 0.01 -0.04 1.64 1.75 2h35A17 LEU 101 HG 0.10 -0.03 0.02 -0.04 1.64 1.69 2h35A17 LEU 101 HD13 0.12 0.01 -0.03 -0.04 0.93 0.98 2h35A17 LEU 101 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.78 2h35A17 SER 102 H 0.11 0.63 -0.28 -0.55 8.46 8.38 2h35A17 SER 102 HA 0.06 -0.01 0.42 -0.75 4.49 4.21 2h35A17 SER 102 HB2 0.09 0.03 0.12 -0.04 3.95 4.15 2h35A17 SER 102 HB3 0.05 -0.00 0.07 -0.04 3.93 4.01 2h35A17 HIS 103 H 0.16 0.41 -0.22 -0.55 8.41 8.22 2h35A17 HIS 103 HA -0.00 -0.04 0.43 -0.75 4.63 4.27 2h35A17 HIS 103 HB2 0.03 0.16 0.23 -0.04 3.26 3.64 2h35A17 HIS 103 HB3 0.05 0.06 0.13 -0.04 3.20 3.39 2h35A17 HIS 103 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 2h35A17 HIS 103 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2h35A17 CYS 104 H 0.14 0.68 -0.40 -0.55 8.50 8.37 2h35A17 CYS 104 HA 0.13 -0.02 0.38 -0.75 4.58 4.32 2h35A17 CYS 104 HB2 0.10 0.18 0.20 -0.04 2.97 3.40 2h35A17 CYS 104 HB3 0.09 -0.09 0.07 -0.04 2.97 3.00 2h35A17 LEU 105 H 0.07 0.60 -0.07 -0.55 8.37 8.42 2h35A17 LEU 105 HA 0.07 -0.07 0.32 -0.75 4.35 3.92 2h35A17 LEU 105 HB2 0.05 0.27 0.16 -0.04 1.64 2.07 2h35A17 LEU 105 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 2h35A17 LEU 105 HG 0.11 0.00 0.07 -0.04 1.64 1.78 2h35A17 LEU 105 HD13 0.10 0.01 0.00 -0.04 0.93 1.00 2h35A17 LEU 105 HD23 0.20 -0.04 -0.01 -0.04 0.89 1.00 2h35A17 LEU 106 H -0.09 0.34 -0.48 -0.55 8.37 7.60 2h35A17 LEU 106 HA -0.22 0.01 0.39 -0.75 4.35 3.77 2h35A17 LEU 106 HB2 -0.42 0.20 0.18 -0.04 1.64 1.57 2h35A17 LEU 106 HB3 -0.57 -0.05 -0.01 -0.04 1.64 0.97 2h35A17 LEU 106 HG -0.69 -0.09 0.03 -0.04 1.64 0.85 2h35A17 LEU 106 HD13 -0.12 0.05 -0.08 -0.04 0.93 0.75 2h35A17 LEU 106 HD23 -0.35 0.04 0.03 -0.04 0.89 0.57 2h35A17 VAL 107 H -0.06 0.55 0.05 -0.55 8.24 8.23 2h35A17 VAL 107 HA 0.02 -0.02 0.35 -0.75 4.13 3.72 2h35A17 VAL 107 HB 0.10 0.06 0.13 -0.04 2.12 2.37 2h35A17 VAL 107 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.92 2h35A17 VAL 107 HG23 0.20 -0.00 0.05 -0.04 0.95 1.16 2h35A17 THR 108 H 0.01 0.74 -0.48 -0.55 8.28 8.00 2h35A17 THR 108 HA -0.01 0.03 0.46 -0.75 4.39 4.11 2h35A17 THR 108 HB 0.02 -0.00 0.10 -0.04 4.32 4.39 2h35A17 THR 108 HG23 -0.09 0.01 -0.16 -0.04 1.22 0.94 2h35A17 LEU 109 H 0.00 0.83 0.17 -0.55 8.37 8.82 2h35A17 LEU 109 HA -0.14 -0.23 0.41 -0.75 4.35 3.63 2h35A17 LEU 109 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 2h35A17 LEU 109 HB3 0.04 0.22 0.17 -0.04 1.64 2.02 2h35A17 LEU 109 HG 0.08 -0.02 0.18 -0.04 1.64 1.84 2h35A17 LEU 109 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 2h35A17 LEU 109 HD23 0.18 -0.04 0.08 -0.04 0.89 1.07 2h35A17 ALA 110 H 0.01 0.52 -0.67 -0.55 8.40 7.72 2h35A17 ALA 110 HA 0.09 -0.16 0.16 -0.75 4.34 3.67 2h35A17 ALA 110 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 2h35A17 ALA 111 H 0.03 0.46 -0.36 -0.55 8.40 7.98 2h35A17 ALA 111 HA 0.04 0.03 0.54 -0.75 4.34 4.20 2h35A17 ALA 111 HB3 0.10 -0.02 0.08 -0.04 1.41 1.53 2h35A17 HIS 112 H 0.09 0.23 -0.04 -0.55 8.41 8.14 2h35A17 HIS 112 HA -0.18 0.04 0.54 -0.75 4.63 4.27 2h35A17 HIS 112 HB2 -0.58 -0.08 0.16 -0.04 3.26 2.73 2h35A17 HIS 112 HB3 -1.08 0.01 0.04 -0.04 3.20 2.13 2h35A17 HIS 112 HD2 -0.05 -0.03 -0.12 -0.04 6.97 6.72 2h35A17 HIS 112 HE1 0.14 -0.06 -0.05 -0.04 7.75 7.75 2h35A17 LEU 113 H -0.23 -0.05 0.14 -0.55 8.37 7.69 2h35A17 LEU 113 HA -0.07 0.15 0.86 -0.75 4.35 4.54 2h35A17 LEU 113 HB2 -0.21 -0.10 0.04 -0.04 1.64 1.34 2h35A17 LEU 113 HB3 0.00 -0.06 0.22 -0.04 1.64 1.76 2h35A17 LEU 113 HG 0.10 -0.08 -0.04 -0.04 1.64 1.59 2h35A17 LEU 113 HD13 0.04 0.04 -0.17 -0.04 0.93 0.79 2h35A17 LEU 113 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2h35A17 PRO 114 HA 0.05 0.15 0.26 -0.51 4.44 4.39 2h35A17 PRO 114 HB2 0.02 -0.12 -0.02 -0.04 2.28 2.12 2h35A17 PRO 114 HB3 0.03 -0.06 0.17 -0.04 2.02 2.12 2h35A17 PRO 114 HG2 -0.00 -0.05 0.05 -0.04 2.03 2.00 2h35A17 PRO 114 HG3 0.00 0.19 0.06 -0.04 2.03 2.24 2h35A17 PRO 114 HD2 -0.01 -0.01 0.14 -0.04 3.68 3.76 2h35A17 PRO 114 HD3 -0.03 0.49 -0.17 -0.04 3.65 3.90 2h35A17 ALA 115 H 0.02 0.10 0.16 -0.55 8.40 8.14 2h35A17 ALA 115 HA -0.08 0.21 0.63 -0.75 4.34 4.35 2h35A17 ALA 115 HB3 -0.50 -0.02 0.11 -0.04 1.41 0.96 2h35A17 GLU 116 H 0.01 0.10 0.03 -0.55 8.60 8.19 2h35A17 GLU 116 HA 0.04 0.07 0.27 -0.75 4.29 3.91 2h35A17 GLU 116 HB2 0.01 0.08 0.26 -0.04 2.09 2.40 2h35A17 GLU 116 HB3 0.03 -0.00 0.10 -0.04 1.99 2.07 2h35A17 GLU 116 HG2 0.02 -0.05 -0.47 -0.04 2.34 1.80 2h35A17 GLU 116 HG3 0.02 0.18 -0.70 -0.04 2.34 1.79 2h35A17 PHE 117 H -0.01 -0.09 -0.59 -0.55 8.34 7.10 2h35A17 PHE 117 HA -0.09 -0.02 0.19 -0.75 4.62 3.94 2h35A17 PHE 117 HB2 -0.04 -0.07 -0.24 -0.04 3.15 2.76 2h35A17 PHE 117 HB3 -0.03 0.22 0.22 -0.04 3.06 3.43 2h35A17 PHE 117 HD2 -0.03 0.00 0.08 -0.04 7.28 7.29 2h35A17 PHE 117 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 2h35A17 PHE 117 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 2h35A17 THR 118 H -0.12 0.16 -0.20 -0.55 8.28 7.58 2h35A17 THR 118 HA -0.05 0.31 0.76 -0.75 4.39 4.66 2h35A17 THR 118 HB -0.02 0.10 0.07 -0.04 4.32 4.44 2h35A17 THR 118 HG23 -0.01 0.13 -0.02 -0.04 1.22 1.29 2h35A17 PRO 119 HA -0.20 0.06 0.24 -0.51 4.44 4.04 2h35A17 PRO 119 HB2 -0.06 0.01 0.05 -0.04 2.28 2.25 2h35A17 PRO 119 HB3 -0.10 0.04 0.15 -0.04 2.02 2.07 2h35A17 PRO 119 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 2h35A17 PRO 119 HG3 -0.16 0.07 0.09 -0.04 2.03 1.98 2h35A17 PRO 119 HD2 -0.05 0.08 0.20 -0.04 3.68 3.86 2h35A17 PRO 119 HD3 -0.15 0.49 0.32 -0.04 3.65 4.26 2h35A17 ALA 120 H -0.08 0.51 -0.95 -0.55 8.40 7.35 2h35A17 ALA 120 HA -0.01 0.15 0.68 -0.75 4.34 4.40 2h35A17 ALA 120 HB3 -0.01 0.02 -0.17 -0.04 1.41 1.21 2h35A17 VAL 121 H -0.05 0.29 0.26 -0.55 8.24 8.19 2h35A17 VAL 121 HA 0.03 0.13 0.50 -0.75 4.13 4.04 2h35A17 VAL 121 HB -0.02 0.04 0.27 -0.04 2.12 2.38 2h35A17 VAL 121 HG13 -0.21 0.04 0.24 -0.04 0.97 1.00 2h35A17 VAL 121 HG23 0.10 0.05 0.05 -0.04 0.95 1.11 2h35A17 HIS 122 H -0.01 0.18 0.03 -0.55 8.41 8.07 2h35A17 HIS 122 HA -0.02 0.14 0.45 -0.75 4.63 4.45 2h35A17 HIS 122 HB2 -0.05 -0.03 0.04 -0.04 3.26 3.18 2h35A17 HIS 122 HB3 -0.05 0.06 -0.03 -0.04 3.20 3.14 2h35A17 HIS 122 HD2 -0.03 0.03 -0.02 -0.04 6.97 6.90 2h35A17 HIS 122 HE1 0.00 0.18 -0.14 -0.04 7.75 7.75 2h35A17 ALA 123 H 0.05 0.00 -0.63 -0.55 8.40 7.28 2h35A17 ALA 123 HA 0.03 0.13 0.53 -0.75 4.34 4.27 2h35A17 ALA 123 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2h35A17 SER 124 H 0.04 0.46 -0.30 -0.55 8.46 8.11 2h35A17 SER 124 HA 0.07 0.01 0.61 -0.75 4.49 4.43 2h35A17 SER 124 HB2 -0.02 0.01 -0.00 -0.04 3.95 3.90 2h35A17 SER 124 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 2h35A17 LEU 125 H 0.03 0.46 0.09 -0.55 8.37 8.41 2h35A17 LEU 125 HA 0.00 0.02 0.32 -0.75 4.35 3.94 2h35A17 LEU 125 HB2 0.04 0.10 0.12 -0.04 1.64 1.86 2h35A17 LEU 125 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 2h35A17 LEU 125 HG -0.06 -0.02 0.04 -0.04 1.64 1.56 2h35A17 LEU 125 HD13 0.19 0.00 -0.02 -0.04 0.93 1.07 2h35A17 LEU 125 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 2h35A17 ASP 126 H 0.03 0.06 -0.95 -0.55 8.40 6.99 2h35A17 ASP 126 HA 0.01 0.10 0.45 -0.75 4.63 4.44 2h35A17 ASP 126 HB2 -0.03 0.12 0.09 -0.04 2.71 2.86 2h35A17 ASP 126 HB3 0.02 -0.05 0.13 -0.04 2.70 2.75 2h35A17 LYS 127 H 0.04 0.44 -0.05 -0.55 8.42 8.30 2h35A17 LYS 127 HA 0.00 0.13 0.73 -0.75 4.32 4.43 2h35A17 LYS 127 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 2h35A17 LYS 127 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 2h35A17 LYS 127 HG2 0.03 -0.03 0.11 -0.04 1.46 1.52 2h35A17 LYS 127 HG3 0.07 0.02 0.42 -0.04 1.46 1.93 2h35A17 LYS 127 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2h35A17 LYS 127 HD3 -0.03 -0.05 -0.42 -0.04 1.68 1.14 2h35A17 LYS 127 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2h35A17 LYS 127 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.86 2h35A17 PHE 128 H 0.14 0.69 0.26 -0.55 8.34 8.88 2h35A17 PHE 128 HA -0.06 -0.01 0.39 -0.75 4.62 4.18 2h35A17 PHE 128 HB2 -0.07 -0.04 0.15 -0.04 3.15 3.15 2h35A17 PHE 128 HB3 -0.09 0.01 -0.09 -0.04 3.06 2.84 2h35A17 PHE 128 HD2 -0.11 0.00 -0.20 -0.04 7.28 6.93 2h35A17 PHE 128 HE2 -0.14 -0.00 -0.07 -0.04 7.38 7.13 2h35A17 PHE 128 HZ -0.13 0.00 -0.10 -0.04 7.32 7.05 2h35A17 LEU 129 H 0.08 0.21 -1.09 -0.55 8.37 7.01 2h35A17 LEU 129 HA 0.03 0.02 0.48 -0.75 4.35 4.12 2h35A17 LEU 129 HB2 0.02 0.27 -0.01 -0.04 1.64 1.88 2h35A17 LEU 129 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.47 2h35A17 LEU 129 HG 0.05 0.01 0.04 -0.04 1.64 1.70 2h35A17 LEU 129 HD13 0.04 -0.01 0.07 -0.04 0.93 0.98 2h35A17 LEU 129 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 2h35A17 ALA 130 H -0.06 0.79 -0.17 -0.55 8.40 8.41 2h35A17 ALA 130 HA -0.11 -0.01 0.38 -0.75 4.34 3.85 2h35A17 ALA 130 HB3 -0.07 0.00 0.14 -0.04 1.41 1.44 2h35A17 SER 131 H -0.25 0.33 -0.47 -0.55 8.46 7.52 2h35A17 SER 131 HA -0.19 0.11 0.51 -0.75 4.49 4.16 2h35A17 SER 131 HB2 -0.32 -0.02 0.04 -0.04 3.95 3.61 2h35A17 SER 131 HB3 -0.40 0.04 0.11 -0.04 3.93 3.65 2h35A17 VAL 132 H -0.19 0.25 -0.23 -0.55 8.24 7.51 2h35A17 VAL 132 HA -0.14 0.07 0.59 -0.75 4.13 3.91 2h35A17 VAL 132 HB -0.09 0.05 0.17 -0.04 2.12 2.22 2h35A17 VAL 132 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 2h35A17 VAL 132 HG23 -0.03 0.00 0.00 -0.04 0.95 0.89 2h35A17 SER 133 H -0.23 0.94 0.06 -0.55 8.46 8.68 2h35A17 SER 133 HA -0.66 0.08 0.56 -0.75 4.49 3.71 2h35A17 SER 133 HB2 -1.24 -0.05 0.07 -0.04 3.95 2.68 2h35A17 SER 133 HB3 -0.37 0.04 -0.01 -0.04 3.93 3.54 2h35A17 THR 134 H -0.21 0.39 -0.32 -0.55 8.28 7.59 2h35A17 THR 134 HA -0.14 0.06 0.49 -0.75 4.39 4.04 2h35A17 THR 134 HB -0.14 0.05 0.19 -0.04 4.32 4.38 2h35A17 THR 134 HG23 -0.10 -0.03 -0.08 -0.04 1.22 0.97 2h35A17 VAL 135 H -0.16 0.32 -0.29 -0.55 8.24 7.56 2h35A17 VAL 135 HA -0.09 0.04 0.45 -0.75 4.13 3.77 2h35A17 VAL 135 HB -0.07 -0.01 -0.01 -0.04 2.12 1.99 2h35A17 VAL 135 HG13 -0.09 0.01 0.03 -0.04 0.97 0.87 2h35A17 VAL 135 HG23 -0.12 -0.03 -0.04 -0.04 0.95 0.73 2h35A17 LEU 136 H -0.21 0.12 -0.70 -0.55 8.37 7.04 2h35A17 LEU 136 HA -0.11 0.03 0.42 -0.75 4.35 3.94 2h35A17 LEU 136 HB2 -0.33 0.20 0.20 -0.04 1.64 1.67 2h35A17 LEU 136 HB3 -0.35 0.06 -0.01 -0.04 1.64 1.31 2h35A17 LEU 136 HG -0.24 -0.00 -0.02 -0.04 1.64 1.34 2h35A17 LEU 136 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 2h35A17 LEU 136 HD23 -0.41 -0.01 -0.04 -0.04 0.89 0.39 2h35A17 THR 137 H -0.14 0.25 -0.37 -0.55 8.28 7.47 2h35A17 THR 137 HA 0.00 0.12 0.56 -0.75 4.39 4.33 2h35A17 THR 137 HB -0.01 -0.02 0.08 -0.04 4.32 4.32 2h35A17 THR 137 HG23 0.11 0.02 0.02 -0.04 1.22 1.33 2h35A17 SER 138 H -0.08 0.05 -0.80 -0.55 8.46 7.08 2h35A17 SER 138 HA -0.06 -0.11 0.35 -0.75 4.49 3.91 2h35A17 SER 138 HB2 -0.03 0.11 -0.22 -0.04 3.95 3.76 2h35A17 SER 138 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 2h35A17 LYS 139 H -0.10 -0.02 -0.00 -0.55 8.42 7.75 2h35A17 LYS 139 HA -0.33 0.03 0.24 -0.75 4.32 3.50 2h35A17 LYS 139 HB2 -0.06 0.04 -0.05 -0.04 1.87 1.76 2h35A17 LYS 139 HB3 -0.15 -0.18 0.14 -0.04 1.79 1.56 2h35A17 LYS 139 HG2 -0.13 0.01 0.00 -0.04 1.46 1.30 2h35A17 LYS 139 HG3 -0.10 0.05 0.01 -0.04 1.46 1.38 2h35A17 LYS 139 HD2 -0.06 -0.00 -0.04 -0.04 1.69 1.55 2h35A17 LYS 139 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 2h35A17 LYS 139 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 2h35A17 LYS 139 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2h35A17 TYR 140 H -0.48 -0.02 0.10 -0.55 8.29 7.33 2h35A17 TYR 140 HA -0.01 0.12 0.42 -0.75 4.56 4.35 2h35A17 TYR 140 HB2 -0.01 -0.17 0.16 -0.04 3.06 3.00 2h35A17 TYR 140 HB3 -0.01 0.01 0.05 -0.04 2.98 2.99 2h35A17 TYR 140 HD2 -0.01 0.00 0.06 -0.04 7.15 7.16 2h35A17 TYR 140 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.82 2h35A17 ARG 141 H 0.17 -0.05 -0.08 -0.55 8.46 7.94 2h35A17 ARG 141 HA 0.05 0.07 0.14 -0.75 4.34 3.85 2h35A17 ARG 141 HB2 0.04 -0.03 0.00 -0.04 1.90 1.88 2h35A17 ARG 141 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 2h35A17 ARG 141 HG2 0.03 0.03 0.00 -0.04 1.67 1.69 2h35A17 ARG 141 HG3 0.07 -0.06 0.02 -0.04 1.67 1.66 2h35A17 ARG 141 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 2h35A17 ARG 141 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21