============================================================================= 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. TYR 33 0.840 -42.729 25.243 -8.660 -99.200 -91.000 HIS 36 0.900 -42.339 19.057 -0.282 -99.200 -91.000 TRP 37 1.040 -46.583 21.965 6.152 -99.200 -91.000 TRP6 37 1.020 -46.739 24.023 7.304 -99.200 -91.000 TYR 38 0.840 -38.752 19.859 5.676 -99.200 -91.000 PHE 64 1.000 -47.888 16.021 14.083 -99.200 -91.000 TYR 88 0.840 -44.540 21.631 14.545 -99.200 -91.000 TYR 89 0.840 -38.098 26.120 10.981 -99.200 -91.000 TYR 93 0.840 -37.771 25.396 -7.768 -99.200 -91.000 PHE 102 1.000 -36.039 24.965 4.446 -99.200 -91.000 PHE 123 1.000 -23.732 28.895 44.708 -99.200 -91.000 PHE 144 1.000 -38.255 30.289 35.720 -99.200 -91.000 TYR 145 0.840 -45.689 26.517 32.390 -99.200 -91.000 TRP 153 1.040 -28.702 41.174 40.032 -99.200 -91.000 TRP6 153 1.020 -27.537 39.534 41.271 -99.200 -91.000 TYR 177 0.840 -40.120 27.901 30.312 -99.200 -91.000 TYR 182 0.840 -23.681 34.199 35.503 -99.200 -91.000 TRP 190 1.040 -17.846 40.715 48.043 -99.200 -91.000 TRP6 190 1.020 -20.108 40.110 48.364 -99.200 -91.000 HIS 193 0.900 -22.307 48.702 48.206 -99.200 -91.000 TYR 196 0.840 -23.571 44.190 46.234 -99.200 -91.000 HIS 202 0.900 -43.167 32.264 38.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h42L1 GLU 1 HA 0.01 -0.04 0.13 -0.75 4.29 3.64 3h42L1 GLU 1 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 3h42L1 GLU 1 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.93 3h42L1 GLU 1 HG2 0.01 -0.02 0.10 -0.04 2.34 2.39 3h42L1 GLU 1 HG3 0.01 -0.02 0.05 -0.04 2.34 2.35 3h42L1 SER 2 H 0.03 0.21 0.11 -0.55 8.46 8.26 3h42L1 SER 2 HA 0.03 0.07 0.79 -0.75 4.49 4.62 3h42L1 SER 2 HB2 0.06 0.05 0.15 -0.04 3.95 4.17 3h42L1 SER 2 HB3 0.06 0.02 0.05 -0.04 3.93 4.02 3h42L1 VAL 3 H 0.01 0.12 0.14 -0.55 8.24 7.96 3h42L1 VAL 3 HA -0.00 0.10 0.36 -0.75 4.13 3.83 3h42L1 VAL 3 HB -0.03 -0.02 0.02 -0.04 2.12 2.04 3h42L1 VAL 3 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.77 3h42L1 VAL 3 HG23 -0.03 0.01 0.02 -0.04 0.95 0.92 3h42L1 LEU 4 H 0.01 0.13 -0.16 -0.55 8.37 7.80 3h42L1 LEU 4 HA -0.00 0.31 0.89 -0.75 4.35 4.79 3h42L1 LEU 4 HB2 -0.01 -0.06 -0.13 -0.04 1.64 1.40 3h42L1 LEU 4 HB3 -0.04 -0.01 -0.16 -0.04 1.64 1.39 3h42L1 LEU 4 HG -0.05 -0.04 -0.31 -0.04 1.64 1.20 3h42L1 LEU 4 HD13 -0.11 0.01 -0.30 -0.04 0.93 0.48 3h42L1 LEU 4 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 3h42L1 THR 5 H 0.02 0.63 0.33 -0.55 8.28 8.71 3h42L1 THR 5 HA 0.04 0.17 0.96 -0.75 4.39 4.80 3h42L1 THR 5 HB 0.03 -0.08 0.20 -0.04 4.32 4.43 3h42L1 THR 5 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 3h42L1 GLN 6 H 0.06 0.18 0.24 -0.55 8.47 8.41 3h42L1 GLN 6 HA 0.10 0.34 0.94 -0.75 4.36 4.99 3h42L1 GLN 6 HB2 0.08 0.02 -0.11 -0.04 2.15 2.10 3h42L1 GLN 6 HB3 0.14 0.15 0.00 -0.04 2.02 2.26 3h42L1 GLN 6 HG2 0.13 0.18 -0.01 -0.04 2.40 2.66 3h42L1 GLN 6 HG3 0.07 -0.20 -0.18 -0.04 2.39 2.04 3h42L1 GLN 6 HE21 0.22 0.44 0.03 -0.04 6.97 7.62 3h42L1 GLN 6 HE22 0.27 0.12 -0.11 -0.04 7.69 7.94 3h42L1 PRO 7 HA 0.04 0.10 0.65 -0.51 4.44 4.72 3h42L1 PRO 7 HB2 0.04 0.12 0.08 -0.04 2.28 2.47 3h42L1 PRO 7 HB3 0.04 -0.01 0.17 -0.04 2.02 2.18 3h42L1 PRO 7 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 3h42L1 PRO 7 HG3 0.05 -0.03 0.17 -0.04 2.03 2.17 3h42L1 PRO 7 HD2 0.12 0.22 0.31 -0.04 3.68 4.28 3h42L1 PRO 7 HD3 0.08 0.06 0.20 -0.04 3.65 3.95 3h42L1 PRO 8 HA 0.04 0.24 0.49 -0.51 4.44 4.70 3h42L1 PRO 8 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 3h42L1 PRO 8 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 3h42L1 PRO 8 HG2 0.03 -0.01 0.14 -0.04 2.03 2.15 3h42L1 PRO 8 HG3 0.03 0.07 0.16 -0.04 2.03 2.25 3h42L1 PRO 8 HD2 0.03 0.06 0.28 -0.04 3.68 4.01 3h42L1 PRO 8 HD3 0.03 0.13 0.33 -0.04 3.65 4.11 3h42L1 SER 9 H 0.03 0.16 -0.11 -0.55 8.46 8.00 3h42L1 SER 9 HA 0.04 0.16 0.88 -0.75 4.49 4.82 3h42L1 SER 9 HB2 0.04 0.09 0.12 -0.04 3.95 4.16 3h42L1 SER 9 HB3 0.04 0.02 -0.19 -0.04 3.93 3.76 3h42L1 VAL 10 H 0.04 0.73 0.38 -0.55 8.24 8.84 3h42L1 VAL 10 HA 0.01 0.10 0.60 -0.75 4.13 4.09 3h42L1 VAL 10 HB -0.02 -0.03 0.12 -0.04 2.12 2.16 3h42L1 VAL 10 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 3h42L1 VAL 10 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 3h42L1 SER 11 H 0.01 0.27 0.24 -0.55 8.46 8.43 3h42L1 SER 11 HA 0.03 0.23 0.84 -0.75 4.49 4.83 3h42L1 SER 11 HB2 0.04 0.03 0.07 -0.04 3.95 4.06 3h42L1 SER 11 HB3 0.04 0.03 -0.12 -0.04 3.93 3.84 3h42L1 GLY 12 H 0.02 0.62 0.37 -0.55 8.43 8.89 3h42L1 GLY 12 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 3h42L1 GLY 12 HA3 -0.01 0.07 0.32 -0.51 4.01 3.87 3h42L1 ALA 13 H -0.00 0.12 0.10 -0.55 8.40 8.06 3h42L1 ALA 13 HA 0.01 0.22 0.71 -0.75 4.34 4.52 3h42L1 ALA 13 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 3h42L1 PRO 14 HA -0.02 0.18 0.31 -0.51 4.44 4.39 3h42L1 PRO 14 HB2 -0.02 -0.00 0.06 -0.04 2.28 2.27 3h42L1 PRO 14 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 3h42L1 PRO 14 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 3h42L1 PRO 14 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.99 3h42L1 PRO 14 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 3h42L1 PRO 14 HD3 -0.01 0.45 0.24 -0.04 3.65 4.30 3h42L1 GLY 15 H -0.04 0.55 0.12 -0.55 8.43 8.52 3h42L1 GLY 15 HA2 -0.04 -0.05 0.33 -0.51 4.01 3.74 3h42L1 GLY 15 HA3 -0.03 0.15 0.70 -0.51 4.01 4.32 3h42L1 GLN 16 H -0.03 0.54 -0.17 -0.55 8.47 8.25 3h42L1 GLN 16 HA -0.04 0.11 0.58 -0.75 4.36 4.26 3h42L1 GLN 16 HB2 -0.03 0.04 0.03 -0.04 2.15 2.14 3h42L1 GLN 16 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 3h42L1 GLN 16 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.33 3h42L1 GLN 16 HG3 -0.02 0.10 -0.09 -0.04 2.39 2.34 3h42L1 GLN 16 HE21 -0.01 0.00 0.03 -0.04 6.97 6.96 3h42L1 GLN 16 HE22 -0.01 0.02 0.03 -0.04 7.69 7.68 3h42L1 ARG 17 H -0.05 0.16 0.21 -0.55 8.46 8.23 3h42L1 ARG 17 HA -0.10 0.44 1.11 -0.75 4.34 5.04 3h42L1 ARG 17 HB2 -0.07 -0.06 0.08 -0.04 1.90 1.81 3h42L1 ARG 17 HB3 -0.05 -0.05 0.16 -0.04 1.80 1.82 3h42L1 ARG 17 HG2 -0.08 -0.00 -0.32 -0.04 1.67 1.23 3h42L1 ARG 17 HG3 -0.09 0.07 -0.17 -0.04 1.67 1.43 3h42L1 ARG 17 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 3h42L1 ARG 17 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 3h42L1 VAL 18 H -0.12 0.55 0.28 -0.55 8.24 8.40 3h42L1 VAL 18 HA -0.06 0.17 0.93 -0.75 4.13 4.41 3h42L1 VAL 18 HB -0.07 0.03 0.01 -0.04 2.12 2.05 3h42L1 VAL 18 HG13 -0.05 -0.01 -0.34 -0.04 0.97 0.53 3h42L1 VAL 18 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.62 3h42L1 THR 19 H -0.07 0.20 0.20 -0.55 8.28 8.07 3h42L1 THR 19 HA -0.15 0.38 1.13 -0.75 4.39 4.99 3h42L1 THR 19 HB -0.07 0.02 -0.02 -0.04 4.32 4.20 3h42L1 THR 19 HG23 -0.07 -0.02 -0.22 -0.04 1.22 0.87 3h42L1 ILE 20 H -0.19 0.67 0.33 -0.55 8.25 8.52 3h42L1 ILE 20 HA -0.00 0.14 0.89 -0.75 4.18 4.45 3h42L1 ILE 20 HB -0.27 -0.06 0.09 -0.04 1.89 1.61 3h42L1 ILE 20 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.32 3h42L1 ILE 20 HG13 -0.18 -0.07 -0.56 -0.04 1.21 0.36 3h42L1 ILE 20 HG23 0.24 0.02 -0.13 -0.04 0.93 1.02 3h42L1 ILE 20 HD13 -0.25 0.00 -0.16 -0.04 0.88 0.43 3h42L1 SER 21 H 0.09 0.15 0.18 -0.55 8.46 8.34 3h42L1 SER 21 HA 0.18 0.24 0.98 -0.75 4.49 5.14 3h42L1 SER 21 HB2 0.09 0.00 0.09 -0.04 3.95 4.09 3h42L1 SER 21 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 3h42L1 CYS 22 H 0.20 0.58 0.35 -0.55 8.50 9.08 3h42L1 CYS 22 HA 0.09 0.28 0.75 -0.75 4.58 4.95 3h42L1 CYS 22 HB2 0.03 0.05 -0.21 -0.04 2.97 2.79 3h42L1 CYS 22 HB3 0.10 -0.07 0.09 -0.04 2.97 3.04 3h42L1 THR 23 H 0.04 0.58 0.32 -0.55 8.28 8.67 3h42L1 THR 23 HA 0.03 0.19 1.33 -0.75 4.39 5.19 3h42L1 THR 23 HB 0.03 0.05 0.11 -0.04 4.32 4.47 3h42L1 THR 23 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 3h42L1 GLY 24 H 0.01 0.90 0.37 -0.55 8.43 9.17 3h42L1 GLY 24 HA2 -0.00 0.34 1.03 -0.51 4.01 4.87 3h42L1 GLY 24 HA3 -0.00 -0.20 0.47 -0.51 4.01 3.77 3h42L1 SER 25 H 0.01 -0.01 0.29 -0.55 8.46 8.20 3h42L1 SER 25 HA 0.01 0.29 0.84 -0.75 4.49 4.87 3h42L1 SER 25 HB2 0.01 0.00 0.19 -0.04 3.95 4.11 3h42L1 SER 25 HB3 0.00 0.23 -0.18 -0.04 3.93 3.94 3h42L1 SER 26 H 0.01 0.27 0.16 -0.55 8.46 8.35 3h42L1 SER 26 HA 0.02 0.10 0.30 -0.75 4.49 4.15 3h42L1 SER 26 HB2 0.01 0.10 0.06 -0.04 3.95 4.08 3h42L1 SER 26 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 3h42L1 SER 27 H 0.02 0.01 -0.33 -0.55 8.46 7.61 3h42L1 SER 27 HA 0.06 0.30 0.84 -0.75 4.49 4.94 3h42L1 SER 27 HB2 -0.01 -0.16 0.15 -0.04 3.95 3.89 3h42L1 SER 27 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 3h42L1 ASN 28 H 0.04 0.15 -0.28 -0.55 8.53 7.89 3h42L1 ASN 28 HA 0.18 0.32 0.92 -0.75 4.76 5.44 3h42L1 ASN 28 HB2 0.00 0.12 -0.02 -0.04 2.88 2.94 3h42L1 ASN 28 HB3 -0.05 0.02 -0.02 -0.04 2.79 2.69 3h42L1 ASN 28 HD21 -0.02 0.12 -0.04 -0.04 7.03 7.05 3h42L1 ASN 28 HD22 -0.05 0.04 -0.13 -0.04 7.74 7.56 3h42L1 ILE 29 H 0.03 0.04 0.17 -0.55 8.25 7.93 3h42L1 ILE 29 HA 0.05 0.26 0.33 -0.75 4.18 4.06 3h42L1 ILE 29 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 3h42L1 ILE 29 HG12 -0.03 0.09 -0.14 -0.04 1.49 1.37 3h42L1 ILE 29 HG13 -0.02 -0.11 -0.02 -0.04 1.21 1.02 3h42L1 ILE 29 HG23 0.01 0.08 -0.31 -0.04 0.93 0.67 3h42L1 ILE 29 HD13 -0.03 0.00 -0.24 -0.04 0.88 0.57 3h42L1 GLY 30 H 0.03 0.41 -0.00 -0.55 8.43 8.32 3h42L1 GLY 30 HA2 0.00 0.26 0.39 -0.51 4.01 4.15 3h42L1 GLY 30 HA3 0.01 -0.09 0.13 -0.51 4.01 3.55 3h42L1 ALA 31 H 0.04 0.32 -0.75 -0.55 8.40 7.47 3h42L1 ALA 31 HA -0.04 0.16 0.76 -0.75 4.34 4.47 3h42L1 ALA 31 HB3 0.11 0.10 -0.04 -0.04 1.41 1.54 3h42L1 GLY 32 H -0.07 0.34 -0.29 -0.55 8.43 7.86 3h42L1 GLY 32 HA2 -0.11 0.01 0.23 -0.51 4.01 3.63 3h42L1 GLY 32 HA3 -0.23 0.11 0.55 -0.51 4.01 3.94 3h42L1 TYR 33 H -0.08 0.25 -0.09 -0.55 8.29 7.81 3h42L1 TYR 33 HA 0.01 0.09 0.75 -0.75 4.56 4.65 3h42L1 TYR 33 HB2 0.03 0.06 -0.05 -0.04 3.06 3.06 3h42L1 TYR 33 HB3 0.05 -0.13 0.06 -0.04 2.98 2.93 3h42L1 TYR 33 HD2 0.04 0.05 -0.03 -0.04 7.15 7.17 3h42L1 TYR 33 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 3h42L1 ASP 34 H 0.07 0.07 0.13 -0.55 8.40 8.13 3h42L1 ASP 34 HA -0.05 0.12 0.42 -0.75 4.63 4.37 3h42L1 ASP 34 HB2 -0.09 -0.03 0.07 -0.04 2.71 2.62 3h42L1 ASP 34 HB3 -0.18 -0.09 -0.02 -0.04 2.70 2.37 3h42L1 VAL 35 H -0.12 0.13 0.13 -0.55 8.24 7.84 3h42L1 VAL 35 HA -0.30 0.45 1.04 -0.75 4.13 4.57 3h42L1 VAL 35 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 3h42L1 VAL 35 HG13 -0.57 -0.01 -0.17 -0.04 0.97 0.18 3h42L1 VAL 35 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 3h42L1 HIS 36 H -0.27 0.61 0.30 -0.55 8.41 8.51 3h42L1 HIS 36 HA -0.01 0.16 0.91 -0.75 4.63 4.94 3h42L1 HIS 36 HB2 -0.07 0.01 -0.02 -0.04 3.26 3.14 3h42L1 HIS 36 HB3 -0.16 0.12 0.17 -0.04 3.20 3.28 3h42L1 HIS 36 HD2 0.01 0.03 -0.15 -0.04 6.97 6.80 3h42L1 HIS 36 HE1 0.03 0.03 -0.02 -0.04 7.75 7.74 3h42L1 TRP 37 H 0.14 0.69 0.35 -0.55 7.97 8.61 3h42L1 TRP 37 HA 0.07 0.38 1.16 -0.75 4.62 5.47 3h42L1 TRP 37 HB2 -0.00 -0.09 0.04 -0.04 3.23 3.14 3h42L1 TRP 37 HB3 0.10 0.08 -0.08 -0.04 3.23 3.28 3h42L1 TRP 37 HD1 0.01 0.00 -0.28 -0.04 7.22 6.92 3h42L1 TRP 37 HE1 0.02 0.03 -0.20 -0.04 10.20 10.01 3h42L1 TRP 37 HE3 0.17 0.06 -0.34 -0.04 7.59 7.44 3h42L1 TRP 37 HZ2 0.03 -0.05 -0.44 -0.04 7.44 6.94 3h42L1 TRP 37 HZ3 0.09 0.03 -0.29 -0.04 7.13 6.92 3h42L1 TRP 37 HH2 0.04 0.08 -0.49 -0.04 7.19 6.78 3h42L1 TYR 38 H 0.50 0.65 0.38 -0.55 8.29 9.27 3h42L1 TYR 38 HA 0.17 0.22 1.05 -0.75 4.56 5.25 3h42L1 TYR 38 HB2 0.26 -0.05 0.02 -0.04 3.06 3.25 3h42L1 TYR 38 HB3 0.12 0.04 -0.07 -0.04 2.98 3.04 3h42L1 TYR 38 HD2 0.20 0.06 -0.38 -0.04 7.15 6.99 3h42L1 TYR 38 HE2 0.10 -0.02 -0.22 -0.04 6.85 6.67 3h42L1 GLN 39 H 0.13 0.58 0.27 -0.55 8.47 8.90 3h42L1 GLN 39 HA -0.30 0.27 0.95 -0.75 4.36 4.53 3h42L1 GLN 39 HB2 -0.09 -0.04 -0.06 -0.04 2.15 1.92 3h42L1 GLN 39 HB3 -0.08 -0.00 0.08 -0.04 2.02 1.98 3h42L1 GLN 39 HG2 -0.21 -0.03 -0.31 -0.04 2.40 1.81 3h42L1 GLN 39 HG3 -0.67 0.05 -0.12 -0.04 2.39 1.61 3h42L1 GLN 39 HE21 0.15 -0.04 -0.08 -0.04 6.97 6.95 3h42L1 GLN 39 HE22 0.29 0.05 -0.10 -0.04 7.69 7.88 3h42L1 GLN 40 H -0.14 0.83 0.25 -0.55 8.47 8.86 3h42L1 GLN 40 HA -0.00 0.19 0.85 -0.75 4.36 4.65 3h42L1 GLN 40 HB2 0.11 -0.08 -0.12 -0.04 2.15 2.01 3h42L1 GLN 40 HB3 0.13 -0.07 0.12 -0.04 2.02 2.15 3h42L1 GLN 40 HG2 0.02 0.09 -0.24 -0.04 2.40 2.22 3h42L1 GLN 40 HG3 -0.00 0.07 -0.34 -0.04 2.39 2.08 3h42L1 GLN 40 HE21 -0.08 -0.10 0.01 -0.04 6.97 6.77 3h42L1 GLN 40 HE22 -0.04 0.38 0.14 -0.04 7.69 8.12 3h42L1 LEU 41 H -0.03 0.16 -0.03 -0.55 8.37 7.93 3h42L1 LEU 41 HA -0.03 0.17 0.65 -0.75 4.35 4.39 3h42L1 LEU 41 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.51 3h42L1 LEU 41 HB3 -0.01 0.09 0.06 -0.04 1.64 1.74 3h42L1 LEU 41 HG -0.03 -0.08 -0.04 -0.04 1.64 1.46 3h42L1 LEU 41 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 3h42L1 LEU 41 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 3h42L1 PRO 42 HA 0.01 -0.03 0.38 -0.51 4.44 4.29 3h42L1 PRO 42 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 3h42L1 PRO 42 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 3h42L1 PRO 42 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 3h42L1 PRO 42 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 3h42L1 PRO 42 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 3h42L1 PRO 42 HD3 -0.00 0.24 0.31 -0.04 3.65 4.16 3h42L1 GLY 43 H 0.00 0.08 0.19 -0.55 8.43 8.15 3h42L1 GLY 43 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.81 3h42L1 GLY 43 HA3 -0.00 0.02 0.41 -0.51 4.01 3.92 3h42L1 THR 44 H -0.01 0.34 -0.02 -0.55 8.28 8.05 3h42L1 THR 44 HA -0.01 0.09 0.55 -0.75 4.39 4.26 3h42L1 THR 44 HB -0.01 -0.09 0.15 -0.04 4.32 4.32 3h42L1 THR 44 HG23 -0.01 0.04 -0.31 -0.04 1.22 0.90 3h42L1 ALA 45 H -0.02 0.08 0.12 -0.55 8.40 8.04 3h42L1 ALA 45 HA -0.05 0.10 0.68 -0.75 4.34 4.33 3h42L1 ALA 45 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 3h42L1 PRO 46 HA 0.03 0.18 0.49 -0.51 4.44 4.62 3h42L1 PRO 46 HB2 -0.12 -0.04 -0.08 -0.04 2.28 2.00 3h42L1 PRO 46 HB3 -0.04 0.00 -0.06 -0.04 2.02 1.89 3h42L1 PRO 46 HG2 -0.29 0.00 0.02 -0.04 2.03 1.73 3h42L1 PRO 46 HG3 -0.18 0.06 0.01 -0.04 2.03 1.89 3h42L1 PRO 46 HD2 -0.11 0.05 0.19 -0.04 3.68 3.77 3h42L1 PRO 46 HD3 -0.10 0.16 0.23 -0.04 3.65 3.90 3h42L1 LYS 47 H 0.09 0.59 0.34 -0.55 8.42 8.89 3h42L1 LYS 47 HA 0.10 0.11 0.67 -0.75 4.32 4.45 3h42L1 LYS 47 HB2 0.04 -0.05 0.13 -0.04 1.87 1.95 3h42L1 LYS 47 HB3 0.03 0.06 -0.02 -0.04 1.79 1.81 3h42L1 LYS 47 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3h42L1 LYS 47 HG3 0.02 0.09 -0.51 -0.04 1.46 1.03 3h42L1 LYS 47 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3h42L1 LYS 47 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3h42L1 LYS 47 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.77 3h42L1 LYS 47 HE3 -0.05 0.15 -0.08 -0.04 2.99 2.97 3h42L1 LEU 48 H 0.12 0.11 0.10 -0.55 8.37 8.16 3h42L1 LEU 48 HA -0.03 0.07 0.46 -0.75 4.35 4.09 3h42L1 LEU 48 HB2 0.12 -0.02 0.06 -0.04 1.64 1.75 3h42L1 LEU 48 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 3h42L1 LEU 48 HG -0.03 0.06 -0.40 -0.04 1.64 1.23 3h42L1 LEU 48 HD13 -0.20 0.00 -0.10 -0.04 0.93 0.60 3h42L1 LEU 48 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 3h42L1 LEU 49 H -0.11 0.59 0.42 -0.55 8.37 8.72 3h42L1 LEU 49 HA -0.09 0.19 0.88 -0.75 4.35 4.58 3h42L1 LEU 49 HB2 -0.01 -0.04 -0.15 -0.04 1.64 1.40 3h42L1 LEU 49 HB3 0.09 -0.04 -0.19 -0.04 1.64 1.46 3h42L1 LEU 49 HG -0.19 0.02 -0.29 -0.04 1.64 1.13 3h42L1 LEU 49 HD13 -0.73 0.01 -0.05 -0.04 0.93 0.12 3h42L1 LEU 49 HD23 0.10 -0.01 -0.23 -0.04 0.89 0.71 3h42L1 ILE 50 H 0.06 0.30 0.28 -0.55 8.25 8.33 3h42L1 ILE 50 HA 0.06 0.45 0.79 -0.75 4.18 4.72 3h42L1 ILE 50 HB 0.35 -0.16 -0.03 -0.04 1.89 2.00 3h42L1 ILE 50 HG12 0.00 -0.08 -0.57 -0.04 1.49 0.80 3h42L1 ILE 50 HG13 -0.09 -0.01 -0.32 -0.04 1.21 0.75 3h42L1 ILE 50 HG23 0.17 0.02 -0.51 -0.04 0.93 0.56 3h42L1 ILE 50 HD13 0.04 0.06 -0.30 -0.04 0.88 0.64 3h42L1 SER 51 H 0.08 0.74 0.21 -0.55 8.46 8.95 3h42L1 SER 51 HA 0.29 0.11 0.98 -0.75 4.49 5.11 3h42L1 SER 51 HB2 0.07 -0.03 0.03 -0.04 3.95 3.97 3h42L1 SER 51 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 3h42L1 GLY 52 H 0.57 0.15 0.03 -0.55 8.43 8.64 3h42L1 GLY 52 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 3h42L1 GLY 52 HA3 0.11 0.07 0.32 -0.51 4.01 4.01 3h42L1 ASN 53 H 0.04 0.59 -0.09 -0.55 8.53 8.52 3h42L1 ASN 53 HA 0.13 0.05 0.30 -0.75 4.76 4.49 3h42L1 ASN 53 HB2 0.05 0.28 0.21 -0.04 2.88 3.38 3h42L1 ASN 53 HB3 0.07 -0.08 -0.08 -0.04 2.79 2.66 3h42L1 ASN 53 HD21 0.00 0.01 -0.12 -0.04 7.03 6.88 3h42L1 ASN 53 HD22 0.02 0.12 -0.11 -0.04 7.74 7.73 3h42L1 SER 54 H 0.08 0.29 -0.54 -0.55 8.46 7.75 3h42L1 SER 54 HA 0.07 0.08 0.90 -0.75 4.49 4.78 3h42L1 SER 54 HB2 0.03 -0.01 0.19 -0.04 3.95 4.12 3h42L1 SER 54 HB3 0.05 0.05 -0.27 -0.04 3.93 3.71 3h42L1 ASN 55 H 0.08 0.47 0.14 -0.55 8.53 8.67 3h42L1 ASN 55 HA 0.04 0.13 0.83 -0.75 4.76 5.01 3h42L1 ASN 55 HB2 0.06 0.03 0.10 -0.04 2.88 3.03 3h42L1 ASN 55 HB3 0.04 0.01 -0.04 -0.04 2.79 2.76 3h42L1 ASN 55 HD21 0.04 -0.01 0.04 -0.04 7.03 7.07 3h42L1 ASN 55 HD22 0.07 0.07 0.07 -0.04 7.74 7.90 3h42L1 ARG 56 H 0.03 0.15 0.19 -0.55 8.46 8.28 3h42L1 ARG 56 HA 0.03 0.29 0.88 -0.75 4.34 4.79 3h42L1 ARG 56 HB2 0.03 -0.13 0.16 -0.04 1.90 1.93 3h42L1 ARG 56 HB3 0.03 0.18 0.03 -0.04 1.80 1.99 3h42L1 ARG 56 HG2 0.06 0.06 -0.05 -0.04 1.67 1.69 3h42L1 ARG 56 HG3 0.05 -0.08 -0.05 -0.04 1.67 1.54 3h42L1 ARG 56 HD2 0.08 0.14 -0.18 -0.04 3.22 3.22 3h42L1 ARG 56 HD3 0.10 0.44 0.11 -0.04 3.22 3.82 3h42L1 PRO 57 HA 0.01 -0.04 0.50 -0.51 4.44 4.40 3h42L1 PRO 57 HB2 -0.00 0.14 -0.10 -0.04 2.28 2.28 3h42L1 PRO 57 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 3h42L1 PRO 57 HG2 -0.01 0.15 -0.30 -0.04 2.03 1.82 3h42L1 PRO 57 HG3 0.00 -0.09 -0.16 -0.04 2.03 1.74 3h42L1 PRO 57 HD2 -0.01 0.32 0.16 -0.04 3.68 4.11 3h42L1 PRO 57 HD3 0.02 0.15 0.06 -0.04 3.65 3.84 3h42L1 SER 58 H 0.01 0.05 0.14 -0.55 8.46 8.11 3h42L1 SER 58 HA 0.01 0.03 0.55 -0.75 4.49 4.33 3h42L1 SER 58 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 3h42L1 SER 58 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 3h42L1 GLY 59 H 0.02 0.12 0.13 -0.55 8.43 8.15 3h42L1 GLY 59 HA2 0.02 -0.05 0.30 -0.51 4.01 3.77 3h42L1 GLY 59 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 3h42L1 VAL 60 H 0.01 0.50 -0.30 -0.55 8.24 7.90 3h42L1 VAL 60 HA 0.01 0.16 0.90 -0.75 4.13 4.44 3h42L1 VAL 60 HB 0.00 0.05 0.12 -0.04 2.12 2.25 3h42L1 VAL 60 HG13 -0.08 0.06 -0.07 -0.04 0.97 0.84 3h42L1 VAL 60 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 3h42L1 PRO 61 HA 0.08 0.02 0.35 -0.51 4.44 4.37 3h42L1 PRO 61 HB2 0.16 -0.09 0.03 -0.04 2.28 2.34 3h42L1 PRO 61 HB3 0.08 0.01 0.11 -0.04 2.02 2.18 3h42L1 PRO 61 HG2 0.25 0.04 0.07 -0.04 2.03 2.34 3h42L1 PRO 61 HG3 0.11 0.06 0.08 -0.04 2.03 2.24 3h42L1 PRO 61 HD2 0.26 0.09 0.19 -0.04 3.68 4.18 3h42L1 PRO 61 HD3 0.09 0.36 0.35 -0.04 3.65 4.41 3h42L1 ASP 62 H 0.05 0.10 0.16 -0.55 8.40 8.16 3h42L1 ASP 62 HA 0.06 0.28 0.49 -0.75 4.63 4.70 3h42L1 ASP 62 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 3h42L1 ASP 62 HB3 0.02 0.01 0.13 -0.04 2.70 2.83 3h42L1 ARG 63 H 0.01 -0.03 -0.52 -0.55 8.46 7.37 3h42L1 ARG 63 HA -0.11 0.00 0.44 -0.75 4.34 3.92 3h42L1 ARG 63 HB2 -0.36 0.01 -0.07 -0.04 1.90 1.45 3h42L1 ARG 63 HB3 -0.30 0.28 0.04 -0.04 1.80 1.78 3h42L1 ARG 63 HG2 -0.08 -0.04 -0.06 -0.04 1.67 1.45 3h42L1 ARG 63 HG3 -0.04 -0.14 -0.01 -0.04 1.67 1.44 3h42L1 ARG 63 HD2 -0.13 0.29 -0.01 -0.04 3.22 3.34 3h42L1 ARG 63 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 3h42L1 PHE 64 H 0.15 0.38 -0.31 -0.55 8.34 8.01 3h42L1 PHE 64 HA -0.09 0.25 0.86 -0.75 4.62 4.89 3h42L1 PHE 64 HB2 -0.02 0.13 0.05 -0.04 3.15 3.27 3h42L1 PHE 64 HB3 -0.06 -0.03 -0.11 -0.04 3.06 2.82 3h42L1 PHE 64 HD2 -0.05 0.06 -0.07 -0.04 7.28 7.18 3h42L1 PHE 64 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.28 3h42L1 PHE 64 HZ 0.10 -0.00 -0.08 -0.04 7.32 7.29 3h42L1 SER 65 H -0.04 0.59 0.37 -0.55 8.46 8.83 3h42L1 SER 65 HA 0.01 0.16 0.65 -0.75 4.49 4.55 3h42L1 SER 65 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.99 3h42L1 SER 65 HB3 -0.02 0.11 -0.18 -0.04 3.93 3.80 3h42L1 GLY 66 H -0.00 0.26 0.28 -0.55 8.43 8.42 3h42L1 GLY 66 HA2 -0.12 0.25 1.19 -0.51 4.01 4.82 3h42L1 GLY 66 HA3 -0.01 0.11 0.43 -0.51 4.01 4.04 3h42L1 SER 67 H 0.07 0.50 0.44 -0.55 8.46 8.92 3h42L1 SER 67 HA 0.06 0.12 0.50 -0.75 4.49 4.41 3h42L1 SER 67 HB2 0.03 -0.01 0.09 -0.04 3.95 4.02 3h42L1 SER 67 HB3 0.02 0.10 -0.02 -0.04 3.93 3.98 3h42L1 LYS 68 H 0.05 0.25 0.21 -0.55 8.42 8.37 3h42L1 LYS 68 HA 0.08 0.18 1.04 -0.75 4.32 4.87 3h42L1 LYS 68 HB2 0.06 -0.04 0.01 -0.04 1.87 1.85 3h42L1 LYS 68 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 3h42L1 LYS 68 HG2 0.02 -0.04 -0.36 -0.04 1.46 1.05 3h42L1 LYS 68 HG3 0.03 0.07 -0.07 -0.04 1.46 1.45 3h42L1 LYS 68 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 3h42L1 LYS 68 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 3h42L1 LYS 68 HE2 -0.00 -0.10 -0.07 -0.04 2.99 2.77 3h42L1 LYS 68 HE3 0.00 0.12 -0.05 -0.04 2.99 3.02 3h42L1 SER 69 H 0.04 0.82 0.20 -0.55 8.46 8.97 3h42L1 SER 69 HA 0.02 0.06 0.62 -0.75 4.49 4.44 3h42L1 SER 69 HB2 0.02 0.11 -0.12 -0.04 3.95 3.92 3h42L1 SER 69 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.86 3h42L1 GLY 70 H 0.01 0.17 0.10 -0.55 8.43 8.16 3h42L1 GLY 70 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 3h42L1 GLY 70 HA3 0.01 0.02 0.48 -0.51 4.01 4.01 3h42L1 THR 71 H 0.02 0.17 0.20 -0.55 8.28 8.11 3h42L1 THR 71 HA 0.01 0.16 0.69 -0.75 4.39 4.50 3h42L1 THR 71 HB 0.01 -0.07 -0.13 -0.04 4.32 4.08 3h42L1 THR 71 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 3h42L1 SER 72 H 0.03 0.50 -0.10 -0.55 8.46 8.34 3h42L1 SER 72 HA 0.04 0.20 1.11 -0.75 4.49 5.09 3h42L1 SER 72 HB2 0.06 0.08 0.17 -0.04 3.95 4.22 3h42L1 SER 72 HB3 0.04 -0.08 -0.02 -0.04 3.93 3.83 3h42L1 ALA 73 H 0.11 0.75 0.49 -0.55 8.40 9.21 3h42L1 ALA 73 HA 0.13 0.14 0.89 -0.75 4.34 4.74 3h42L1 ALA 73 HB3 0.20 0.00 0.06 -0.04 1.41 1.63 3h42L1 SER 74 H 0.23 0.64 0.39 -0.55 8.46 9.18 3h42L1 SER 74 HA 0.17 0.28 1.07 -0.75 4.49 5.26 3h42L1 SER 74 HB2 0.06 -0.03 -0.30 -0.04 3.95 3.64 3h42L1 SER 74 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.84 3h42L1 LEU 75 H -0.40 0.72 0.37 -0.55 8.37 8.51 3h42L1 LEU 75 HA -0.58 0.28 1.08 -0.75 4.35 4.38 3h42L1 LEU 75 HB2 -2.72 -0.05 -0.02 -0.04 1.64 -1.18 3h42L1 LEU 75 HB3 -1.14 -0.04 0.13 -0.04 1.64 0.54 3h42L1 LEU 75 HG -0.42 0.03 -0.35 -0.04 1.64 0.87 3h42L1 LEU 75 HD13 -0.42 0.05 -0.11 -0.04 0.93 0.41 3h42L1 LEU 75 HD23 -0.41 -0.02 -0.17 -0.04 0.89 0.25 3h42L1 ALA 76 H -0.22 0.85 0.37 -0.55 8.40 8.85 3h42L1 ALA 76 HA -0.18 0.25 1.16 -0.75 4.34 4.80 3h42L1 ALA 76 HB3 -0.11 -0.02 -0.06 -0.04 1.41 1.17 3h42L1 ILE 77 H -0.19 0.63 0.28 -0.55 8.25 8.42 3h42L1 ILE 77 HA -0.40 0.35 0.94 -0.75 4.18 4.31 3h42L1 ILE 77 HB -0.25 -0.10 0.09 -0.04 1.89 1.59 3h42L1 ILE 77 HG12 -0.27 0.06 -0.23 -0.04 1.49 1.01 3h42L1 ILE 77 HG13 -0.26 -0.09 -0.47 -0.04 1.21 0.35 3h42L1 ILE 77 HG23 -0.57 0.01 -0.21 -0.04 0.93 0.12 3h42L1 ILE 77 HD13 -0.31 -0.01 -0.18 -0.04 0.88 0.35 3h42L1 THR 78 H -0.24 0.62 0.21 -0.55 8.28 8.32 3h42L1 THR 78 HA -0.12 0.10 0.87 -0.75 4.39 4.48 3h42L1 THR 78 HB -0.08 -0.07 0.07 -0.04 4.32 4.20 3h42L1 THR 78 HG23 -0.09 0.01 -0.08 -0.04 1.22 1.02 3h42L1 GLY 79 H -0.08 0.17 -0.03 -0.55 8.43 7.94 3h42L1 GLY 79 HA2 -0.06 0.05 0.29 -0.51 4.01 3.78 3h42L1 GLY 79 HA3 -0.07 -0.02 0.30 -0.51 4.01 3.71 3h42L1 LEU 80 H -0.09 0.53 -0.28 -0.55 8.37 7.98 3h42L1 LEU 80 HA -0.12 0.05 0.15 -0.75 4.35 3.68 3h42L1 LEU 80 HB2 -0.08 0.24 -0.07 -0.04 1.64 1.70 3h42L1 LEU 80 HB3 -0.04 -0.10 -0.07 -0.04 1.64 1.38 3h42L1 LEU 80 HG -0.02 0.02 -0.33 -0.04 1.64 1.26 3h42L1 LEU 80 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.65 3h42L1 LEU 80 HD23 -0.02 0.00 -0.38 -0.04 0.89 0.45 3h42L1 GLN 81 H -0.03 0.17 0.15 -0.55 8.47 8.21 3h42L1 GLN 81 HA -0.01 0.18 0.93 -0.75 4.36 4.70 3h42L1 GLN 81 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 3h42L1 GLN 81 HB3 0.01 -0.09 0.10 -0.04 2.02 2.00 3h42L1 GLN 81 HG2 -0.04 0.31 -0.08 -0.04 2.40 2.55 3h42L1 GLN 81 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 3h42L1 GLN 81 HE21 -0.02 -0.08 -0.03 -0.04 6.97 6.80 3h42L1 GLN 81 HE22 -0.04 0.32 -0.22 -0.04 7.69 7.72 3h42L1 ALA 82 H -0.00 0.19 0.15 -0.55 8.40 8.19 3h42L1 ALA 82 HA 0.01 0.10 0.41 -0.75 4.34 4.10 3h42L1 ALA 82 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3h42L1 GLU 83 H 0.03 0.05 -0.22 -0.55 8.60 7.91 3h42L1 GLU 83 HA 0.03 0.16 0.43 -0.75 4.29 4.15 3h42L1 GLU 83 HB2 0.04 0.06 0.11 -0.04 2.09 2.27 3h42L1 GLU 83 HB3 0.03 -0.02 0.08 -0.04 1.99 2.03 3h42L1 GLU 83 HG2 0.08 0.04 -0.20 -0.04 2.34 2.22 3h42L1 GLU 83 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 3h42L1 ASP 84 H 0.08 0.43 -0.58 -0.55 8.40 7.78 3h42L1 ASP 84 HA 0.24 0.09 0.47 -0.75 4.63 4.69 3h42L1 ASP 84 HB2 0.09 0.14 -0.02 -0.04 2.71 2.88 3h42L1 ASP 84 HB3 0.22 -0.03 -0.01 -0.04 2.70 2.84 3h42L1 GLU 85 H 0.08 0.34 -0.26 -0.55 8.60 8.21 3h42L1 GLU 85 HA 0.13 0.09 0.47 -0.75 4.29 4.22 3h42L1 GLU 85 HB2 0.05 -0.06 0.21 -0.04 2.09 2.26 3h42L1 GLU 85 HB3 0.04 0.01 0.19 -0.04 1.99 2.19 3h42L1 GLU 85 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.28 3h42L1 GLU 85 HG3 0.08 0.34 0.30 -0.04 2.34 3.02 3h42L1 ALA 86 H 0.14 0.37 0.42 -0.55 8.40 8.79 3h42L1 ALA 86 HA -0.01 0.02 0.60 -0.75 4.34 4.20 3h42L1 ALA 86 HB3 -0.16 0.07 -0.32 -0.04 1.41 0.95 3h42L1 ASP 87 H -0.09 0.61 0.31 -0.55 8.40 8.68 3h42L1 ASP 87 HA -0.01 0.32 1.12 -0.75 4.63 5.31 3h42L1 ASP 87 HB2 0.05 0.01 0.15 -0.04 2.71 2.88 3h42L1 ASP 87 HB3 -0.23 -0.02 -0.02 -0.04 2.70 2.39 3h42L1 TYR 88 H 0.02 0.58 0.37 -0.55 8.29 8.71 3h42L1 TYR 88 HA 0.15 0.38 1.14 -0.75 4.56 5.48 3h42L1 TYR 88 HB2 0.10 -0.03 0.09 -0.04 3.06 3.19 3h42L1 TYR 88 HB3 0.28 -0.04 -0.05 -0.04 2.98 3.12 3h42L1 TYR 88 HD2 0.08 0.04 -0.15 -0.04 7.15 7.07 3h42L1 TYR 88 HE2 0.07 0.05 -0.11 -0.04 6.85 6.82 3h42L1 TYR 89 H 0.49 0.62 0.32 -0.55 8.29 9.17 3h42L1 TYR 89 HA 0.23 0.06 0.95 -0.75 4.56 5.04 3h42L1 TYR 89 HB2 0.29 -0.05 0.05 -0.04 3.06 3.31 3h42L1 TYR 89 HB3 0.27 0.09 -0.01 -0.04 2.98 3.29 3h42L1 TYR 89 HD2 0.07 0.09 -0.21 -0.04 7.15 7.06 3h42L1 TYR 89 HE2 -0.01 0.10 -0.20 -0.04 6.85 6.70 3h42L1 CYS 90 H 0.01 0.06 0.15 -0.55 8.50 8.17 3h42L1 CYS 90 HA -0.65 0.36 1.05 -0.75 4.58 4.59 3h42L1 CYS 90 HB2 -1.00 -0.00 0.02 -0.04 2.97 1.95 3h42L1 CYS 90 HB3 -2.34 0.05 -0.05 -0.04 2.97 0.58 3h42L1 GLN 91 H -0.35 0.35 0.31 -0.55 8.47 8.23 3h42L1 GLN 91 HA -0.22 0.30 0.87 -0.75 4.36 4.56 3h42L1 GLN 91 HB2 -0.03 0.04 -0.32 -0.04 2.15 1.80 3h42L1 GLN 91 HB3 0.17 -0.07 -0.05 -0.04 2.02 2.02 3h42L1 GLN 91 HG2 -0.24 -0.06 -0.28 -0.04 2.40 1.78 3h42L1 GLN 91 HG3 -1.05 0.12 -0.32 -0.04 2.39 1.09 3h42L1 GLN 91 HE21 -0.06 -0.06 -0.09 -0.04 6.97 6.72 3h42L1 GLN 91 HE22 -0.58 0.25 -0.08 -0.04 7.69 7.23 3h42L1 SER 92 H -0.19 0.64 0.19 -0.55 8.46 8.56 3h42L1 SER 92 HA -0.07 0.17 0.53 -0.75 4.49 4.37 3h42L1 SER 92 HB2 -0.11 0.07 -0.15 -0.04 3.95 3.72 3h42L1 SER 92 HB3 -0.08 -0.12 -0.16 -0.04 3.93 3.53 3h42L1 TYR 93 H 0.06 0.16 0.09 -0.55 8.29 8.05 3h42L1 TYR 93 HA -0.20 0.09 0.54 -0.75 4.56 4.23 3h42L1 TYR 93 HB2 -0.21 0.00 0.03 -0.04 3.06 2.84 3h42L1 TYR 93 HB3 -0.73 -0.00 0.03 -0.04 2.98 2.23 3h42L1 TYR 93 HD2 -0.92 -0.03 -0.28 -0.04 7.15 5.88 3h42L1 TYR 93 HE2 -0.16 0.06 -0.25 -0.04 6.85 6.46 3h42L1 ASP 94 H -0.84 0.57 0.30 -0.55 8.40 7.89 3h42L1 ASP 94 HA -0.24 0.32 1.00 -0.75 4.63 4.96 3h42L1 ASP 94 HB2 -0.19 0.06 -0.03 -0.04 2.71 2.51 3h42L1 ASP 94 HB3 -0.28 -0.01 0.22 -0.04 2.70 2.58 3h42L1 SER 95 H -0.10 0.69 0.29 -0.55 8.46 8.79 3h42L1 SER 95 HA -0.18 0.07 0.34 -0.75 4.49 3.96 3h42L1 SER 95 HB2 0.12 0.02 0.08 -0.04 3.95 4.14 3h42L1 SER 95 HB3 0.27 0.04 0.09 -0.04 3.93 4.29 3h42L1 SER 96 H -0.09 0.07 -0.10 -0.55 8.46 7.79 3h42L1 SER 96 HA -0.03 0.20 0.69 -0.75 4.49 4.59 3h42L1 SER 96 HB2 -0.03 0.06 0.10 -0.04 3.95 4.04 3h42L1 SER 96 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.92 3h42L1 LEU 97 H -0.19 0.10 -0.27 -0.55 8.37 7.46 3h42L1 LEU 97 HA -0.08 0.23 0.81 -0.75 4.35 4.55 3h42L1 LEU 97 HB2 -0.19 -0.02 0.08 -0.04 1.64 1.47 3h42L1 LEU 97 HB3 -0.10 0.03 0.07 -0.04 1.64 1.59 3h42L1 LEU 97 HG -0.09 -0.13 -0.11 -0.04 1.64 1.26 3h42L1 LEU 97 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3h42L1 LEU 97 HD23 -0.05 0.05 -0.09 -0.04 0.89 0.76 3h42L1 SER 98 H -0.28 0.20 -0.05 -0.55 8.46 7.79 3h42L1 SER 98 HA -0.14 -0.01 0.30 -0.75 4.49 3.90 3h42L1 SER 98 HB2 -0.03 0.22 0.02 -0.04 3.95 4.12 3h42L1 SER 98 HB3 0.04 -0.06 0.20 -0.04 3.93 4.07 3h42L1 GLY 99 H -0.45 0.18 -0.07 -0.55 8.43 7.53 3h42L1 GLY 99 HA2 0.00 0.17 0.67 -0.51 4.01 4.34 3h42L1 GLY 99 HA3 -0.10 0.09 0.19 -0.51 4.01 3.69 3h42L1 SER 100 H -0.02 0.22 0.06 -0.55 8.46 8.17 3h42L1 SER 100 HA -0.11 0.12 0.64 -0.75 4.49 4.38 3h42L1 SER 100 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 3h42L1 SER 100 HB3 -0.12 0.04 -0.09 -0.04 3.93 3.72 3h42L1 VAL 101 H -0.20 0.33 0.21 -0.55 8.24 8.04 3h42L1 VAL 101 HA -0.16 0.14 0.41 -0.75 4.13 3.76 3h42L1 VAL 101 HB -0.04 0.02 0.09 -0.04 2.12 2.15 3h42L1 VAL 101 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.76 3h42L1 VAL 101 HG23 -0.12 0.00 -0.03 -0.04 0.95 0.76 3h42L1 PHE 102 H 0.14 0.15 0.21 -0.55 8.34 8.28 3h42L1 PHE 102 HA -0.00 0.27 0.96 -0.75 4.62 5.08 3h42L1 PHE 102 HB2 -0.04 -0.04 0.12 -0.04 3.15 3.15 3h42L1 PHE 102 HB3 0.03 0.14 0.09 -0.04 3.06 3.28 3h42L1 PHE 102 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.16 3h42L1 PHE 102 HE2 -0.33 -0.02 -0.09 -0.04 7.38 6.89 3h42L1 PHE 102 HZ -0.27 -0.03 -0.07 -0.04 7.32 6.91 3h42L1 GLY 103 H 0.13 0.50 0.22 -0.55 8.43 8.73 3h42L1 GLY 103 HA2 0.07 0.21 0.69 -0.51 4.01 4.47 3h42L1 GLY 103 HA3 0.08 -0.09 0.30 -0.51 4.01 3.80 3h42L1 GLY 104 H 0.10 0.17 0.22 -0.55 8.43 8.37 3h42L1 GLY 104 HA2 0.14 0.08 0.41 -0.51 4.01 4.14 3h42L1 GLY 104 HA3 0.09 0.04 0.41 -0.51 4.01 4.05 3h42L1 GLY 105 H 0.11 -0.15 -0.33 -0.55 8.43 7.52 3h42L1 GLY 105 HA2 -0.46 0.10 0.35 -0.51 4.01 3.49 3h42L1 GLY 105 HA3 -0.29 0.15 0.61 -0.51 4.01 3.97 3h42L1 THR 106 H -0.13 0.51 0.33 -0.55 8.28 8.45 3h42L1 THR 106 HA 0.03 0.41 0.91 -0.75 4.39 4.98 3h42L1 THR 106 HB 0.14 -0.11 0.09 -0.04 4.32 4.40 3h42L1 THR 106 HG23 0.06 -0.01 -0.37 -0.04 1.22 0.86 3h42L1 LYS 107 H 0.04 0.72 0.32 -0.55 8.42 8.95 3h42L1 LYS 107 HA 0.06 0.10 0.80 -0.75 4.32 4.53 3h42L1 LYS 107 HB2 0.04 0.10 0.21 -0.04 1.87 2.18 3h42L1 LYS 107 HB3 0.05 -0.08 0.22 -0.04 1.79 1.94 3h42L1 LYS 107 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 3h42L1 LYS 107 HG3 0.06 -0.04 0.00 -0.04 1.46 1.44 3h42L1 LYS 107 HD2 0.08 -0.08 -0.18 -0.04 1.69 1.47 3h42L1 LYS 107 HD3 0.08 0.15 -0.17 -0.04 1.68 1.71 3h42L1 LYS 107 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.88 3h42L1 LYS 107 HE3 0.07 -0.05 -0.05 -0.04 2.99 2.91 3h42L1 LEU 108 H 0.18 0.73 0.42 -0.55 8.37 9.16 3h42L1 LEU 108 HA 0.08 0.25 1.04 -0.75 4.35 4.96 3h42L1 LEU 108 HB2 0.14 -0.04 -0.03 -0.04 1.64 1.67 3h42L1 LEU 108 HB3 0.32 0.07 0.19 -0.04 1.64 2.18 3h42L1 LEU 108 HG 0.02 -0.03 -0.21 -0.04 1.64 1.38 3h42L1 LEU 108 HD13 -0.10 0.00 -0.19 -0.04 0.93 0.60 3h42L1 LEU 108 HD23 0.09 0.01 -0.66 -0.04 0.89 0.29 3h42L1 THR 109 H 0.06 0.63 0.44 -0.55 8.28 8.86 3h42L1 THR 109 HA 0.09 0.16 0.98 -0.75 4.39 4.86 3h42L1 THR 109 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 3h42L1 THR 109 HG23 0.13 -0.02 -0.22 -0.04 1.22 1.08 3h42L1 VAL 110 H 0.07 0.20 0.16 -0.55 8.24 8.12 3h42L1 VAL 110 HA 0.04 0.26 0.91 -0.75 4.13 4.59 3h42L1 VAL 110 HB 0.03 0.00 0.19 -0.04 2.12 2.30 3h42L1 VAL 110 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.73 3h42L1 VAL 110 HG23 0.04 0.00 -0.17 -0.04 0.95 0.79 3h42L1 LEU 111 H 0.04 0.68 0.24 -0.55 8.37 8.78 3h42L1 LEU 111 HA 0.13 0.14 0.47 -0.75 4.35 4.33 3h42L1 LEU 111 HB2 0.05 -0.05 -0.23 -0.04 1.64 1.37 3h42L1 LEU 111 HB3 0.09 -0.08 0.07 -0.04 1.64 1.68 3h42L1 LEU 111 HG 0.06 0.07 -0.17 -0.04 1.64 1.57 3h42L1 LEU 111 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3h42L1 LEU 111 HD23 0.14 0.02 -0.16 -0.04 0.89 0.84 3h42L1 GLY 112 H 0.10 0.15 0.10 -0.55 8.43 8.23 3h42L1 GLY 112 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 3h42L1 GLY 112 HA3 -0.00 0.14 0.42 -0.51 4.01 4.06 3h42L1 GLN 113 H -0.17 0.06 -0.19 -0.55 8.47 7.62 3h42L1 GLN 113 HA -0.11 0.10 0.45 -0.75 4.36 4.05 3h42L1 GLN 113 HB2 -0.23 0.03 0.07 -0.04 2.15 1.99 3h42L1 GLN 113 HB3 -0.27 -0.02 0.04 -0.04 2.02 1.73 3h42L1 GLN 113 HG2 -1.57 -0.15 -0.04 -0.04 2.40 0.60 3h42L1 GLN 113 HG3 -0.72 0.22 -0.32 -0.04 2.39 1.52 3h42L1 GLN 113 HE21 -0.21 0.19 0.08 -0.04 6.97 6.99 3h42L1 GLN 113 HE22 -0.41 -0.05 0.03 -0.04 7.69 7.22 3h42L1 PRO 114 HA 0.04 -0.01 0.34 -0.51 4.44 4.30 3h42L1 PRO 114 HB2 0.02 0.09 0.00 -0.04 2.28 2.35 3h42L1 PRO 114 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 3h42L1 PRO 114 HG2 -0.02 0.01 0.08 -0.04 2.03 2.07 3h42L1 PRO 114 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 3h42L1 PRO 114 HD2 -0.07 0.10 0.15 -0.04 3.68 3.82 3h42L1 PRO 114 HD3 -0.06 0.10 0.24 -0.04 3.65 3.89 3h42L1 LYS 115 H 0.10 0.01 0.16 -0.55 8.42 8.13 3h42L1 LYS 115 HA 0.31 0.18 0.48 -0.75 4.32 4.54 3h42L1 LYS 115 HB2 0.11 -0.06 0.17 -0.04 1.87 2.05 3h42L1 LYS 115 HB3 0.10 -0.07 0.09 -0.04 1.79 1.87 3h42L1 LYS 115 HG2 0.25 0.21 0.14 -0.04 1.46 2.02 3h42L1 LYS 115 HG3 0.10 -0.06 0.12 -0.04 1.46 1.59 3h42L1 LYS 115 HD2 0.09 -0.06 -0.09 -0.04 1.69 1.60 3h42L1 LYS 115 HD3 0.14 0.02 -0.10 -0.04 1.68 1.70 3h42L1 LYS 115 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 3h42L1 LYS 115 HE3 0.04 -0.05 0.02 -0.04 2.99 2.96 3h42L1 ALA 116 H 0.30 0.72 0.39 -0.55 8.40 9.26 3h42L1 ALA 116 HA 0.11 0.05 0.69 -0.75 4.34 4.42 3h42L1 ALA 116 HB3 0.12 0.01 0.01 -0.04 1.41 1.52 3h42L1 ALA 117 H 0.07 0.09 0.12 -0.55 8.40 8.13 3h42L1 ALA 117 HA -0.02 0.11 0.58 -0.75 4.34 4.26 3h42L1 ALA 117 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 3h42L1 PRO 118 HA 0.08 0.26 0.30 -0.51 4.44 4.58 3h42L1 PRO 118 HB2 -0.16 0.00 -0.20 -0.04 2.28 1.89 3h42L1 PRO 118 HB3 -0.42 -0.01 -0.09 -0.04 2.02 1.45 3h42L1 PRO 118 HG2 -0.15 -0.00 -0.01 -0.04 2.03 1.82 3h42L1 PRO 118 HG3 -0.34 0.01 -0.09 -0.04 2.03 1.57 3h42L1 PRO 118 HD2 -0.09 0.07 0.17 -0.04 3.68 3.78 3h42L1 PRO 118 HD3 -0.58 0.16 0.16 -0.04 3.65 3.34 3h42L1 SER 119 H 0.06 0.58 0.27 -0.55 8.46 8.82 3h42L1 SER 119 HA -0.01 0.11 0.82 -0.75 4.49 4.65 3h42L1 SER 119 HB2 0.03 -0.08 0.09 -0.04 3.95 3.94 3h42L1 SER 119 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 3h42L1 VAL 120 H -0.05 0.22 0.09 -0.55 8.24 7.96 3h42L1 VAL 120 HA -0.06 0.42 1.07 -0.75 4.13 4.80 3h42L1 VAL 120 HB -0.09 -0.02 -0.03 -0.04 2.12 1.94 3h42L1 VAL 120 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.51 3h42L1 VAL 120 HG23 -0.11 0.02 -0.28 -0.04 0.95 0.53 3h42L1 THR 121 H -0.07 0.59 0.30 -0.55 8.28 8.55 3h42L1 THR 121 HA -0.15 0.15 0.69 -0.75 4.39 4.33 3h42L1 THR 121 HB -0.16 0.04 0.11 -0.04 4.32 4.27 3h42L1 THR 121 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.98 3h42L1 LEU 122 H -0.26 0.23 0.13 -0.55 8.37 7.93 3h42L1 LEU 122 HA -0.08 0.37 1.11 -0.75 4.35 4.99 3h42L1 LEU 122 HB2 -0.10 -0.03 -0.17 -0.04 1.64 1.30 3h42L1 LEU 122 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.47 3h42L1 LEU 122 HG 0.07 0.02 -0.52 -0.04 1.64 1.17 3h42L1 LEU 122 HD13 0.17 0.02 -0.26 -0.04 0.93 0.83 3h42L1 LEU 122 HD23 0.07 -0.02 -0.35 -0.04 0.89 0.54 3h42L1 PHE 123 H 0.14 0.56 0.33 -0.55 8.34 8.81 3h42L1 PHE 123 HA 0.01 0.21 0.99 -0.75 4.62 5.08 3h42L1 PHE 123 HB2 -0.01 -0.06 0.18 -0.04 3.15 3.21 3h42L1 PHE 123 HB3 -0.02 0.13 0.04 -0.04 3.06 3.17 3h42L1 PHE 123 HD2 0.00 0.05 -0.00 -0.04 7.28 7.29 3h42L1 PHE 123 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 3h42L1 PHE 123 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 3h42L1 PRO 124 HA -0.28 0.06 0.52 -0.51 4.44 4.23 3h42L1 PRO 124 HB2 -0.00 0.15 0.01 -0.04 2.28 2.39 3h42L1 PRO 124 HB3 0.20 -0.02 0.02 -0.04 2.02 2.17 3h42L1 PRO 124 HG2 0.10 0.02 -0.04 -0.04 2.03 2.07 3h42L1 PRO 124 HG3 0.16 0.05 0.06 -0.04 2.03 2.26 3h42L1 PRO 124 HD2 0.24 0.05 0.25 -0.04 3.68 4.17 3h42L1 PRO 124 HD3 0.11 0.20 0.18 -0.04 3.65 4.10 3h42L1 PRO 125 HA -0.24 0.09 0.61 -0.51 4.44 4.39 3h42L1 PRO 125 HB2 -0.45 0.06 -0.03 -0.04 2.28 1.82 3h42L1 PRO 125 HB3 -0.36 -0.12 0.13 -0.04 2.02 1.62 3h42L1 PRO 125 HG2 -1.80 0.04 -0.04 -0.04 2.03 0.19 3h42L1 PRO 125 HG3 -0.82 -0.01 -0.19 -0.04 2.03 0.97 3h42L1 PRO 125 HD2 -1.68 0.12 0.10 -0.04 3.68 2.17 3h42L1 PRO 125 HD3 -1.40 0.10 0.08 -0.04 3.65 2.38 3h42L1 SER 126 H -0.10 0.08 0.20 -0.55 8.46 8.09 3h42L1 SER 126 HA -0.02 0.19 0.62 -0.75 4.49 4.52 3h42L1 SER 126 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 3h42L1 SER 126 HB3 -0.06 0.16 0.15 -0.04 3.93 4.14 3h42L1 SER 127 H 0.01 0.20 0.18 -0.55 8.46 8.31 3h42L1 SER 127 HA 0.04 0.15 0.43 -0.75 4.49 4.35 3h42L1 SER 127 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 3h42L1 SER 127 HB3 0.05 0.09 0.14 -0.04 3.93 4.17 3h42L1 GLU 128 H -0.01 0.07 -0.14 -0.55 8.60 7.97 3h42L1 GLU 128 HA -0.00 0.12 0.48 -0.75 4.29 4.13 3h42L1 GLU 128 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 3h42L1 GLU 128 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 3h42L1 GLU 128 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 3h42L1 GLU 128 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3h42L1 GLU 129 H -0.04 0.06 -0.24 -0.55 8.60 7.85 3h42L1 GLU 129 HA -0.03 0.08 0.41 -0.75 4.29 3.98 3h42L1 GLU 129 HB2 -0.06 -0.04 0.07 -0.04 2.09 2.01 3h42L1 GLU 129 HB3 -0.08 0.06 0.07 -0.04 1.99 2.01 3h42L1 GLU 129 HG2 -0.06 0.21 -0.37 -0.04 2.34 2.07 3h42L1 GLU 129 HG3 -0.05 0.00 -0.05 -0.04 2.34 2.20 3h42L1 LEU 130 H -0.02 0.32 -0.28 -0.55 8.37 7.85 3h42L1 LEU 130 HA -0.00 0.21 0.57 -0.75 4.35 4.37 3h42L1 LEU 130 HB2 0.04 0.07 0.16 -0.04 1.64 1.86 3h42L1 LEU 130 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 3h42L1 LEU 130 HG -0.05 0.09 -0.05 -0.04 1.64 1.60 3h42L1 LEU 130 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.95 3h42L1 LEU 130 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 3h42L1 GLN 131 H 0.01 0.49 -0.09 -0.55 8.47 8.33 3h42L1 GLN 131 HA 0.01 0.02 0.51 -0.75 4.36 4.15 3h42L1 GLN 131 HB2 0.00 0.10 0.23 -0.04 2.15 2.44 3h42L1 GLN 131 HB3 0.00 -0.01 -0.05 -0.04 2.02 1.92 3h42L1 GLN 131 HG2 0.02 0.01 0.06 -0.04 2.40 2.44 3h42L1 GLN 131 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 3h42L1 GLN 131 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 3h42L1 GLN 131 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 3h42L1 ALA 132 H -0.01 0.31 -0.37 -0.55 8.40 7.78 3h42L1 ALA 132 HA -0.01 0.06 0.57 -0.75 4.34 4.21 3h42L1 ALA 132 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 3h42L1 ASN 133 H 0.00 0.42 -0.78 -0.55 8.53 7.62 3h42L1 ASN 133 HA 0.01 0.05 0.34 -0.75 4.76 4.41 3h42L1 ASN 133 HB2 0.00 0.01 -0.30 -0.04 2.88 2.55 3h42L1 ASN 133 HB3 -0.00 0.12 0.14 -0.04 2.79 3.01 3h42L1 ASN 133 HD21 0.01 -0.08 0.06 -0.04 7.03 6.98 3h42L1 ASN 133 HD22 0.00 0.03 0.06 -0.04 7.74 7.78 3h42L1 LYS 134 H -0.02 0.55 -0.01 -0.55 8.42 8.39 3h42L1 LYS 134 HA -0.03 0.14 0.78 -0.75 4.32 4.46 3h42L1 LYS 134 HB2 -0.05 -0.06 -0.11 -0.04 1.87 1.61 3h42L1 LYS 134 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.68 3h42L1 LYS 134 HG2 -0.03 0.17 -0.48 -0.04 1.46 1.08 3h42L1 LYS 134 HG3 -0.04 -0.07 -0.09 -0.04 1.46 1.22 3h42L1 LYS 134 HD2 -0.04 -0.06 0.04 -0.04 1.69 1.59 3h42L1 LYS 134 HD3 -0.02 0.22 -0.03 -0.04 1.68 1.80 3h42L1 LYS 134 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 3h42L1 LYS 134 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 3h42L1 ALA 135 H -0.08 0.41 0.17 -0.55 8.40 8.36 3h42L1 ALA 135 HA -0.18 0.05 0.54 -0.75 4.34 4.00 3h42L1 ALA 135 HB3 -0.19 0.02 -0.21 -0.04 1.41 0.98 3h42L1 THR 136 H -0.21 0.17 0.08 -0.55 8.28 7.76 3h42L1 THR 136 HA -0.17 0.33 1.04 -0.75 4.39 4.84 3h42L1 THR 136 HB -0.06 -0.06 0.03 -0.04 4.32 4.19 3h42L1 THR 136 HG23 0.08 0.02 -0.21 -0.04 1.22 1.07 3h42L1 LEU 137 H -0.29 0.68 0.27 -0.55 8.37 8.49 3h42L1 LEU 137 HA -0.13 0.30 0.86 -0.75 4.35 4.63 3h42L1 LEU 137 HB2 -0.49 -0.08 0.12 -0.04 1.64 1.15 3h42L1 LEU 137 HB3 0.16 0.01 -0.05 -0.04 1.64 1.71 3h42L1 LEU 137 HG -0.46 0.00 -0.10 -0.04 1.64 1.04 3h42L1 LEU 137 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.66 3h42L1 LEU 137 HD23 -0.55 0.03 -0.09 -0.04 0.89 0.24 3h42L1 VAL 138 H 0.13 0.54 0.22 -0.55 8.24 8.57 3h42L1 VAL 138 HA -0.09 0.23 1.02 -0.75 4.13 4.54 3h42L1 VAL 138 HB 0.21 -0.05 0.17 -0.04 2.12 2.42 3h42L1 VAL 138 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 3h42L1 VAL 138 HG23 0.11 0.03 -0.26 -0.04 0.95 0.79 3h42L1 CYS 139 H 0.06 0.78 0.34 -0.55 8.50 9.13 3h42L1 CYS 139 HA -0.03 0.21 0.98 -0.75 4.58 4.99 3h42L1 CYS 139 HB2 -0.18 -0.03 -0.05 -0.04 2.97 2.66 3h42L1 CYS 139 HB3 -0.05 -0.06 0.17 -0.04 2.97 2.99 3h42L1 LEU 140 H -0.03 0.76 0.37 -0.55 8.37 8.92 3h42L1 LEU 140 HA -0.00 0.15 1.05 -0.75 4.35 4.80 3h42L1 LEU 140 HB2 0.05 -0.02 0.14 -0.04 1.64 1.77 3h42L1 LEU 140 HB3 0.06 0.01 0.01 -0.04 1.64 1.67 3h42L1 LEU 140 HG 0.10 0.02 -0.23 -0.04 1.64 1.49 3h42L1 LEU 140 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.01 3h42L1 LEU 140 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 3h42L1 ILE 141 H 0.06 0.65 0.39 -0.55 8.25 8.79 3h42L1 ILE 141 HA 0.02 0.37 1.03 -0.75 4.18 4.85 3h42L1 ILE 141 HB 0.11 -0.09 0.06 -0.04 1.89 1.94 3h42L1 ILE 141 HG12 -0.11 0.03 -0.34 -0.04 1.49 1.02 3h42L1 ILE 141 HG13 -0.04 -0.09 -0.52 -0.04 1.21 0.52 3h42L1 ILE 141 HG23 -0.19 0.00 -0.20 -0.04 0.93 0.50 3h42L1 ILE 141 HD13 -0.11 -0.02 -0.29 -0.04 0.88 0.42 3h42L1 SER 142 H 0.12 0.62 0.35 -0.55 8.46 9.00 3h42L1 SER 142 HA 0.15 0.24 1.15 -0.75 4.49 5.28 3h42L1 SER 142 HB2 0.04 -0.08 0.09 -0.04 3.95 3.96 3h42L1 SER 142 HB3 0.07 0.01 -0.20 -0.04 3.93 3.76 3h42L1 ASP 143 H -0.02 0.16 0.12 -0.55 8.40 8.12 3h42L1 ASP 143 HA -0.01 -0.06 0.27 -0.75 4.63 4.07 3h42L1 ASP 143 HB2 0.05 0.11 -0.13 -0.04 2.71 2.69 3h42L1 ASP 143 HB3 0.03 0.04 0.17 -0.04 2.70 2.90 3h42L1 PHE 144 H -0.22 0.29 -0.10 -0.55 8.34 7.75 3h42L1 PHE 144 HA -0.04 0.38 0.84 -0.75 4.62 5.06 3h42L1 PHE 144 HB2 -0.60 0.13 -0.05 -0.04 3.15 2.58 3h42L1 PHE 144 HB3 -0.23 -0.04 -0.31 -0.04 3.06 2.43 3h42L1 PHE 144 HD2 -0.06 0.15 -0.39 -0.04 7.28 6.94 3h42L1 PHE 144 HE2 -0.05 -0.03 -0.41 -0.04 7.38 6.85 3h42L1 PHE 144 HZ 0.02 -0.00 -0.37 -0.04 7.32 6.92 3h42L1 TYR 145 H 0.27 0.69 0.31 -0.55 8.29 9.01 3h42L1 TYR 145 HA 0.29 -0.08 0.32 -0.75 4.56 4.33 3h42L1 TYR 145 HB2 0.12 0.03 -0.12 -0.04 3.06 3.05 3h42L1 TYR 145 HB3 0.12 0.10 0.01 -0.04 2.98 3.17 3h42L1 TYR 145 HD2 0.18 0.04 -0.21 -0.04 7.15 7.12 3h42L1 TYR 145 HE2 0.14 0.00 -0.03 -0.04 6.85 6.92 3h42L1 PRO 146 HA -1.47 0.12 0.33 -0.51 4.44 2.91 3h42L1 PRO 146 HB2 -0.34 -0.03 0.01 -0.04 2.28 1.88 3h42L1 PRO 146 HB3 -0.68 0.06 0.08 -0.04 2.02 1.45 3h42L1 PRO 146 HG2 -0.19 0.00 0.04 -0.04 2.03 1.85 3h42L1 PRO 146 HG3 -0.14 0.04 0.07 -0.04 2.03 1.95 3h42L1 PRO 146 HD2 -0.03 0.12 0.42 -0.04 3.68 4.14 3h42L1 PRO 146 HD3 0.04 0.11 0.13 -0.04 3.65 3.89 3h42L1 GLY 147 H -0.57 0.16 0.02 -0.55 8.43 7.49 3h42L1 GLY 147 HA2 -0.35 0.14 -0.02 -0.51 4.01 3.27 3h42L1 GLY 147 HA3 -1.90 0.03 0.25 -0.51 4.01 1.88 3h42L1 ALA 148 H -0.00 0.30 -0.37 -0.55 8.40 7.77 3h42L1 ALA 148 HA -0.01 0.20 0.93 -0.75 4.34 4.70 3h42L1 ALA 148 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 3h42L1 VAL 149 H -0.02 0.26 0.13 -0.55 8.24 8.06 3h42L1 VAL 149 HA -0.08 0.26 0.84 -0.75 4.13 4.40 3h42L1 VAL 149 HB -0.23 0.04 -0.05 -0.04 2.12 1.84 3h42L1 VAL 149 HG13 -0.66 -0.02 -0.27 -0.04 0.97 -0.01 3h42L1 VAL 149 HG23 -0.18 -0.02 -0.20 -0.04 0.95 0.51 3h42L1 THR 150 H -0.08 0.49 0.29 -0.55 8.28 8.43 3h42L1 THR 150 HA -0.03 0.20 0.82 -0.75 4.39 4.62 3h42L1 THR 150 HB -0.02 0.04 0.01 -0.04 4.32 4.30 3h42L1 THR 150 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.06 3h42L1 VAL 151 H -0.02 0.22 0.12 -0.55 8.24 8.00 3h42L1 VAL 151 HA -0.15 0.36 1.10 -0.75 4.13 4.69 3h42L1 VAL 151 HB 0.01 -0.02 0.01 -0.04 2.12 2.07 3h42L1 VAL 151 HG13 -0.37 -0.00 -0.22 -0.04 0.97 0.33 3h42L1 VAL 151 HG23 -0.08 0.00 -0.27 -0.04 0.95 0.57 3h42L1 ALA 152 H -0.18 0.70 0.32 -0.55 8.40 8.71 3h42L1 ALA 152 HA 0.06 0.17 0.87 -0.75 4.34 4.69 3h42L1 ALA 152 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 3h42L1 TRP 153 H 0.31 0.24 0.17 -0.55 7.97 8.15 3h42L1 TRP 153 HA 0.04 0.35 1.08 -0.75 4.62 5.33 3h42L1 TRP 153 HB2 0.05 0.07 0.11 -0.04 3.23 3.42 3h42L1 TRP 153 HB3 0.10 0.01 -0.04 -0.04 3.23 3.26 3h42L1 TRP 153 HD1 0.02 0.05 -0.16 -0.04 7.22 7.09 3h42L1 TRP 153 HE1 0.00 -0.03 -0.27 -0.04 10.20 9.85 3h42L1 TRP 153 HE3 0.10 0.07 -0.18 -0.04 7.59 7.55 3h42L1 TRP 153 HZ2 -0.06 0.09 -0.44 -0.04 7.44 7.00 3h42L1 TRP 153 HZ3 0.01 -0.02 -0.27 -0.04 7.13 6.82 3h42L1 TRP 153 HH2 -0.06 -0.04 -0.39 -0.04 7.19 6.66 3h42L1 LYS 154 H 0.23 0.55 0.27 -0.55 8.42 8.91 3h42L1 LYS 154 HA 0.09 0.27 0.85 -0.75 4.32 4.77 3h42L1 LYS 154 HB2 0.04 -0.04 -0.08 -0.04 1.87 1.75 3h42L1 LYS 154 HB3 0.01 0.01 -0.52 -0.04 1.79 1.24 3h42L1 LYS 154 HG2 0.02 -0.04 -0.42 -0.04 1.46 0.99 3h42L1 LYS 154 HG3 0.01 0.02 -0.28 -0.04 1.46 1.17 3h42L1 LYS 154 HD2 0.02 0.02 -0.64 -0.04 1.69 1.05 3h42L1 LYS 154 HD3 0.06 0.15 -0.37 -0.04 1.68 1.48 3h42L1 LYS 154 HE2 0.03 -0.03 -0.17 -0.04 2.99 2.77 3h42L1 LYS 154 HE3 0.02 -0.04 -0.32 -0.04 2.99 2.60 3h42L1 ALA 155 H -0.04 0.61 0.09 -0.55 8.40 8.51 3h42L1 ALA 155 HA -0.87 0.16 0.92 -0.75 4.34 3.79 3h42L1 ALA 155 HB3 -0.54 0.00 0.08 -0.04 1.41 0.91 3h42L1 ASP 156 H -0.32 0.80 0.21 -0.55 8.40 8.54 3h42L1 ASP 156 HA -0.07 0.01 0.31 -0.75 4.63 4.13 3h42L1 ASP 156 HB2 -0.02 0.22 0.44 -0.04 2.71 3.31 3h42L1 ASP 156 HB3 -0.02 0.01 0.19 -0.04 2.70 2.83 3h42L1 SER 157 H -0.02 0.18 0.21 -0.55 8.46 8.28 3h42L1 SER 157 HA -0.01 0.20 0.70 -0.75 4.49 4.63 3h42L1 SER 157 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.90 3h42L1 SER 157 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 3h42L1 SER 158 H -0.03 0.52 0.02 -0.55 8.46 8.42 3h42L1 SER 158 HA 0.01 0.22 0.91 -0.75 4.49 4.88 3h42L1 SER 158 HB2 -0.00 0.01 0.10 -0.04 3.95 4.03 3h42L1 SER 158 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 3h42L1 PRO 159 HA 0.07 0.22 0.53 -0.51 4.44 4.75 3h42L1 PRO 159 HB2 0.04 -0.04 0.03 -0.04 2.28 2.27 3h42L1 PRO 159 HB3 0.05 0.05 0.04 -0.04 2.02 2.12 3h42L1 PRO 159 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 3h42L1 PRO 159 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 3h42L1 PRO 159 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 3h42L1 PRO 159 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 3h42L1 VAL 160 H 0.14 0.74 0.30 -0.55 8.24 8.87 3h42L1 VAL 160 HA 0.06 0.08 0.90 -0.75 4.13 4.43 3h42L1 VAL 160 HB 0.20 -0.03 0.02 -0.04 2.12 2.28 3h42L1 VAL 160 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 3h42L1 VAL 160 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.85 3h42L1 LYS 161 H 0.04 0.11 0.10 -0.55 8.42 8.12 3h42L1 LYS 161 HA 0.06 0.15 0.60 -0.75 4.32 4.37 3h42L1 LYS 161 HB2 0.03 -0.08 0.18 -0.04 1.87 1.96 3h42L1 LYS 161 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 3h42L1 LYS 161 HG2 0.04 0.05 -0.04 -0.04 1.46 1.47 3h42L1 LYS 161 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 3h42L1 LYS 161 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 3h42L1 LYS 161 HD3 0.05 0.03 -0.19 -0.04 1.68 1.53 3h42L1 LYS 161 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 3h42L1 LYS 161 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 3h42L1 ALA 162 H 0.02 0.01 0.11 -0.55 8.40 7.99 3h42L1 ALA 162 HA 0.00 0.12 0.44 -0.75 4.34 4.14 3h42L1 ALA 162 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 3h42L1 GLY 163 H -0.03 0.13 0.20 -0.55 8.43 8.19 3h42L1 GLY 163 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 3h42L1 GLY 163 HA3 -0.10 0.23 0.53 -0.51 4.01 4.17 3h42L1 VAL 164 H -0.04 0.11 -0.13 -0.55 8.24 7.63 3h42L1 VAL 164 HA -0.16 0.33 0.97 -0.75 4.13 4.52 3h42L1 VAL 164 HB 0.05 0.03 0.10 -0.04 2.12 2.26 3h42L1 VAL 164 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.95 3h42L1 VAL 164 HG23 -0.16 0.02 -0.22 -0.04 0.95 0.55 3h42L1 GLU 165 H 0.07 0.60 0.34 -0.55 8.60 9.05 3h42L1 GLU 165 HA 0.08 0.12 0.69 -0.75 4.29 4.42 3h42L1 GLU 165 HB2 0.07 -0.02 0.12 -0.04 2.09 2.21 3h42L1 GLU 165 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 3h42L1 GLU 165 HG2 0.02 0.06 0.07 -0.04 2.34 2.45 3h42L1 GLU 165 HG3 0.00 -0.04 -0.59 -0.04 2.34 1.67 3h42L1 THR 166 H 0.11 0.24 0.16 -0.55 8.28 8.24 3h42L1 THR 166 HA 0.17 0.22 1.15 -0.75 4.39 5.18 3h42L1 THR 166 HB 0.10 -0.01 0.10 -0.04 4.32 4.47 3h42L1 THR 166 HG23 0.08 0.10 -0.05 -0.04 1.22 1.31 3h42L1 THR 167 H 0.14 0.50 0.35 -0.55 8.28 8.71 3h42L1 THR 167 HA 0.09 0.07 0.64 -0.75 4.39 4.43 3h42L1 THR 167 HB 0.09 0.07 0.17 -0.04 4.32 4.62 3h42L1 THR 167 HG23 0.15 0.01 0.04 -0.04 1.22 1.38 3h42L1 THR 168 H 0.07 0.08 0.19 -0.55 8.28 8.08 3h42L1 THR 168 HA 0.07 0.16 0.82 -0.75 4.39 4.69 3h42L1 THR 168 HB 0.06 0.09 0.11 -0.04 4.32 4.53 3h42L1 THR 168 HG23 0.05 -0.01 0.06 -0.04 1.22 1.27 3h42L1 PRO 169 HA 0.19 0.19 0.38 -0.51 4.44 4.70 3h42L1 PRO 169 HB2 -0.03 0.07 0.09 -0.04 2.28 2.37 3h42L1 PRO 169 HB3 0.20 -0.09 -0.07 -0.04 2.02 2.02 3h42L1 PRO 169 HG2 0.07 0.12 0.14 -0.04 2.03 2.33 3h42L1 PRO 169 HG3 0.21 -0.04 -0.02 -0.04 2.03 2.14 3h42L1 PRO 169 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 3h42L1 PRO 169 HD3 0.08 0.18 0.29 -0.04 3.65 4.15 3h42L1 SER 170 H 0.15 0.43 0.40 -0.55 8.46 8.89 3h42L1 SER 170 HA 0.16 0.12 0.88 -0.75 4.49 4.90 3h42L1 SER 170 HB2 0.08 0.09 -0.07 -0.04 3.95 4.01 3h42L1 SER 170 HB3 0.06 -0.00 0.10 -0.04 3.93 4.05 3h42L1 LYS 171 H -0.06 0.14 0.14 -0.55 8.42 8.09 3h42L1 LYS 171 HA -0.51 0.10 0.36 -0.75 4.32 3.52 3h42L1 LYS 171 HB2 -0.14 -0.04 0.14 -0.04 1.87 1.79 3h42L1 LYS 171 HB3 -0.21 0.12 -0.02 -0.04 1.79 1.64 3h42L1 LYS 171 HG2 -0.86 -0.08 -0.07 -0.04 1.46 0.41 3h42L1 LYS 171 HG3 -0.19 0.01 0.01 -0.04 1.46 1.25 3h42L1 LYS 171 HD2 -0.25 -0.01 -0.04 -0.04 1.69 1.35 3h42L1 LYS 171 HD3 -0.69 0.02 -0.30 -0.04 1.68 0.67 3h42L1 LYS 171 HE2 -0.13 -0.08 -0.03 -0.04 2.99 2.71 3h42L1 LYS 171 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 3h42L1 GLN 172 H -0.21 0.92 0.41 -0.55 8.47 9.04 3h42L1 GLN 172 HA -0.06 0.16 0.70 -0.75 4.36 4.41 3h42L1 GLN 172 HB2 -0.09 -0.13 0.05 -0.04 2.15 1.95 3h42L1 GLN 172 HB3 -0.05 -0.10 0.15 -0.04 2.02 1.99 3h42L1 GLN 172 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.32 3h42L1 GLN 172 HG3 -0.10 0.13 -0.05 -0.04 2.39 2.33 3h42L1 GLN 172 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.86 3h42L1 GLN 172 HE22 -0.06 -0.10 -0.08 -0.04 7.69 7.41 3h42L1 SER 173 H -0.04 0.16 0.15 -0.55 8.46 8.19 3h42L1 SER 173 HA -0.04 0.19 0.46 -0.75 4.49 4.34 3h42L1 SER 173 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 3h42L1 SER 173 HB3 -0.02 0.03 0.12 -0.04 3.93 4.02 3h42L1 ASN 174 H -0.05 -0.01 -0.33 -0.55 8.53 7.59 3h42L1 ASN 174 HA -0.04 0.24 0.79 -0.75 4.76 5.00 3h42L1 ASN 174 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 3h42L1 ASN 174 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.72 3h42L1 ASN 174 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 3h42L1 ASN 174 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 3h42L1 ASN 175 H -0.09 0.41 -0.43 -0.55 8.53 7.87 3h42L1 ASN 175 HA -0.13 0.10 0.26 -0.75 4.76 4.23 3h42L1 ASN 175 HB2 -0.07 -0.03 -0.49 -0.04 2.88 2.25 3h42L1 ASN 175 HB3 -0.09 0.11 0.07 -0.04 2.79 2.84 3h42L1 ASN 175 HD21 -0.05 -0.01 0.04 -0.04 7.03 6.97 3h42L1 ASN 175 HD22 -0.08 0.05 0.01 -0.04 7.74 7.68 3h42L1 LYS 176 H -0.10 -0.10 -0.45 -0.55 8.42 7.22 3h42L1 LYS 176 HA -0.01 0.28 0.78 -0.75 4.32 4.61 3h42L1 LYS 176 HB2 -0.06 -0.15 -0.08 -0.04 1.87 1.55 3h42L1 LYS 176 HB3 -0.01 0.04 -0.17 -0.04 1.79 1.61 3h42L1 LYS 176 HG2 0.01 0.10 -0.23 -0.04 1.46 1.31 3h42L1 LYS 176 HG3 -0.03 0.06 -0.25 -0.04 1.46 1.19 3h42L1 LYS 176 HD2 0.01 -0.12 -0.09 -0.04 1.69 1.45 3h42L1 LYS 176 HD3 0.05 0.13 -0.24 -0.04 1.68 1.58 3h42L1 LYS 176 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.88 3h42L1 LYS 176 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 3h42L1 TYR 177 H -0.19 0.69 0.21 -0.55 8.29 8.46 3h42L1 TYR 177 HA -0.27 0.25 0.70 -0.75 4.56 4.49 3h42L1 TYR 177 HB2 -1.23 0.14 -0.06 -0.04 3.06 1.87 3h42L1 TYR 177 HB3 -0.79 -0.01 -0.13 -0.04 2.98 2.00 3h42L1 TYR 177 HD2 -0.07 0.07 -0.26 -0.04 7.15 6.85 3h42L1 TYR 177 HE2 0.05 0.03 -0.08 -0.04 6.85 6.81 3h42L1 ALA 178 H -0.06 0.61 0.39 -0.55 8.40 8.80 3h42L1 ALA 178 HA 0.08 0.27 0.98 -0.75 4.34 4.92 3h42L1 ALA 178 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 3h42L1 ALA 179 H 0.26 0.77 0.39 -0.55 8.40 9.28 3h42L1 ALA 179 HA 0.14 0.13 0.52 -0.75 4.34 4.38 3h42L1 ALA 179 HB3 0.20 0.02 -0.14 -0.04 1.41 1.45 3h42L1 SER 180 H 0.11 0.18 0.22 -0.55 8.46 8.42 3h42L1 SER 180 HA 0.01 0.28 0.87 -0.75 4.49 4.89 3h42L1 SER 180 HB2 -0.17 0.03 0.04 -0.04 3.95 3.81 3h42L1 SER 180 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 3h42L1 SER 181 H -0.08 0.69 0.36 -0.55 8.46 8.89 3h42L1 SER 181 HA 0.18 0.24 1.02 -0.75 4.49 5.18 3h42L1 SER 181 HB2 0.11 -0.00 -0.18 -0.04 3.95 3.84 3h42L1 SER 181 HB3 0.20 -0.05 0.01 -0.04 3.93 4.06 3h42L1 TYR 182 H 0.29 0.67 0.33 -0.55 8.29 9.04 3h42L1 TYR 182 HA 0.06 0.35 1.12 -0.75 4.56 5.33 3h42L1 TYR 182 HB2 -0.01 0.00 0.20 -0.04 3.06 3.20 3h42L1 TYR 182 HB3 -0.07 0.00 -0.02 -0.04 2.98 2.86 3h42L1 TYR 182 HD2 0.02 0.09 -0.08 -0.04 7.15 7.14 3h42L1 TYR 182 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.71 3h42L1 LEU 183 H -0.43 0.51 0.26 -0.55 8.37 8.16 3h42L1 LEU 183 HA -0.52 0.37 1.03 -0.75 4.35 4.47 3h42L1 LEU 183 HB2 -2.50 -0.01 -0.09 -0.04 1.64 -1.00 3h42L1 LEU 183 HB3 -1.29 -0.10 0.11 -0.04 1.64 0.32 3h42L1 LEU 183 HG -0.50 -0.03 -0.38 -0.04 1.64 0.69 3h42L1 LEU 183 HD13 -0.41 0.02 -0.15 -0.04 0.93 0.35 3h42L1 LEU 183 HD23 -0.39 -0.02 -0.15 -0.04 0.89 0.29 3h42L1 SER 184 H -0.21 0.71 0.30 -0.55 8.46 8.71 3h42L1 SER 184 HA -0.16 0.22 1.01 -0.75 4.49 4.80 3h42L1 SER 184 HB2 -0.10 -0.05 0.20 -0.04 3.95 3.96 3h42L1 SER 184 HB3 -0.09 -0.00 0.04 -0.04 3.93 3.84 3h42L1 LEU 185 H -0.14 0.79 0.38 -0.55 8.37 8.84 3h42L1 LEU 185 HA -0.05 0.12 0.81 -0.75 4.35 4.48 3h42L1 LEU 185 HB2 -0.11 -0.02 -0.11 -0.04 1.64 1.36 3h42L1 LEU 185 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 3h42L1 LEU 185 HG -0.31 0.02 -0.50 -0.04 1.64 0.80 3h42L1 LEU 185 HD13 -0.59 -0.01 -0.20 -0.04 0.93 0.10 3h42L1 LEU 185 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 3h42L1 THR 186 H 0.03 0.09 0.14 -0.55 8.28 7.99 3h42L1 THR 186 HA 0.01 0.29 0.78 -0.75 4.39 4.72 3h42L1 THR 186 HB 0.04 0.08 0.13 -0.04 4.32 4.52 3h42L1 THR 186 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 3h42L1 PRO 187 HA 0.19 0.09 0.32 -0.51 4.44 4.53 3h42L1 PRO 187 HB2 0.08 0.02 -0.02 -0.04 2.28 2.31 3h42L1 PRO 187 HB3 0.11 0.07 0.03 -0.04 2.02 2.19 3h42L1 PRO 187 HG2 0.03 0.10 -0.02 -0.04 2.03 2.10 3h42L1 PRO 187 HG3 0.03 0.13 -0.25 -0.04 2.03 1.90 3h42L1 PRO 187 HD2 0.04 0.08 0.14 -0.04 3.68 3.90 3h42L1 PRO 187 HD3 0.01 0.24 -0.00 -0.04 3.65 3.86 3h42L1 GLU 188 H 0.08 0.11 -0.30 -0.55 8.60 7.94 3h42L1 GLU 188 HA 0.07 0.13 0.35 -0.75 4.29 4.09 3h42L1 GLU 188 HB2 0.06 -0.05 0.02 -0.04 2.09 2.07 3h42L1 GLU 188 HB3 0.04 0.06 -0.03 -0.04 1.99 2.02 3h42L1 GLU 188 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 3h42L1 GLU 188 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 3h42L1 GLN 189 H 0.12 0.05 -0.21 -0.55 8.47 7.88 3h42L1 GLN 189 HA 0.20 0.08 0.44 -0.75 4.36 4.33 3h42L1 GLN 189 HB2 0.16 0.05 0.14 -0.04 2.15 2.46 3h42L1 GLN 189 HB3 0.28 0.05 -0.04 -0.04 2.02 2.27 3h42L1 GLN 189 HG2 0.17 0.05 0.03 -0.04 2.40 2.60 3h42L1 GLN 189 HG3 0.10 -0.07 0.05 -0.04 2.39 2.43 3h42L1 GLN 189 HE21 0.06 0.03 0.02 -0.04 6.97 7.04 3h42L1 GLN 189 HE22 0.12 0.02 0.01 -0.04 7.69 7.80 3h42L1 TRP 190 H 0.32 0.44 -0.25 -0.55 7.97 7.93 3h42L1 TRP 190 HA 0.12 0.01 0.27 -0.75 4.62 4.27 3h42L1 TRP 190 HB2 -0.07 -0.06 -0.04 -0.04 3.23 3.02 3h42L1 TRP 190 HB3 0.01 0.10 0.08 -0.04 3.23 3.38 3h42L1 TRP 190 HD1 0.02 0.01 -0.08 -0.04 7.22 7.13 3h42L1 TRP 190 HE1 0.04 0.04 -0.03 -0.04 10.20 10.20 3h42L1 TRP 190 HE3 -0.25 -0.02 -0.06 -0.04 7.59 7.22 3h42L1 TRP 190 HZ2 0.06 0.10 -0.21 -0.04 7.44 7.35 3h42L1 TRP 190 HZ3 0.15 -0.02 -0.13 -0.04 7.13 7.09 3h42L1 TRP 190 HH2 0.10 -0.05 -0.45 -0.04 7.19 6.75 3h42L1 LYS 191 H 0.12 0.37 -0.30 -0.55 8.42 8.06 3h42L1 LYS 191 HA -0.42 0.09 0.46 -0.75 4.32 3.70 3h42L1 LYS 191 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 3h42L1 LYS 191 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.69 3h42L1 LYS 191 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 3h42L1 LYS 191 HG3 0.18 0.12 0.02 -0.04 1.46 1.73 3h42L1 LYS 191 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.62 3h42L1 LYS 191 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.65 3h42L1 LYS 191 HE2 0.21 0.02 -0.05 -0.04 2.99 3.12 3h42L1 LYS 191 HE3 0.09 -0.07 -0.16 -0.04 2.99 2.81 3h42L1 SER 192 H 0.04 0.29 -0.37 -0.55 8.46 7.88 3h42L1 SER 192 HA -0.10 0.08 0.50 -0.75 4.49 4.22 3h42L1 SER 192 HB2 -0.15 -0.10 0.12 -0.04 3.95 3.79 3h42L1 SER 192 HB3 -0.04 0.05 0.08 -0.04 3.93 3.98 3h42L1 HIS 193 H 0.03 0.30 -0.33 -0.55 8.41 7.86 3h42L1 HIS 193 HA -0.09 0.14 0.95 -0.75 4.63 4.88 3h42L1 HIS 193 HB2 -0.09 0.11 -0.01 -0.04 3.26 3.23 3h42L1 HIS 193 HB3 -0.25 -0.13 0.08 -0.04 3.20 2.85 3h42L1 HIS 193 HD2 -0.12 -0.03 -0.07 -0.04 6.97 6.70 3h42L1 HIS 193 HE1 0.09 -0.08 -0.04 -0.04 7.75 7.68 3h42L1 ARG 194 H -0.01 0.08 0.16 -0.55 8.46 8.14 3h42L1 ARG 194 HA -0.08 0.13 0.53 -0.75 4.34 4.17 3h42L1 ARG 194 HB2 -0.03 -0.06 0.15 -0.04 1.90 1.92 3h42L1 ARG 194 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 3h42L1 ARG 194 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3h42L1 ARG 194 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 3h42L1 ARG 194 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.15 3h42L1 ARG 194 HD3 -0.06 0.06 0.05 -0.04 3.22 3.23 3h42L1 SER 195 H -0.06 0.09 0.08 -0.55 8.46 8.01 3h42L1 SER 195 HA 0.04 0.21 0.62 -0.75 4.49 4.60 3h42L1 SER 195 HB2 0.08 0.08 0.02 -0.04 3.95 4.09 3h42L1 SER 195 HB3 0.01 0.10 -0.24 -0.04 3.93 3.76 3h42L1 TYR 196 H 0.35 0.75 0.42 -0.55 8.29 9.26 3h42L1 TYR 196 HA 0.14 0.26 1.00 -0.75 4.56 5.20 3h42L1 TYR 196 HB2 0.46 -0.00 0.07 -0.04 3.06 3.55 3h42L1 TYR 196 HB3 0.35 -0.00 -0.01 -0.04 2.98 3.28 3h42L1 TYR 196 HD2 0.23 0.02 -0.19 -0.04 7.15 7.17 3h42L1 TYR 196 HE2 0.06 0.07 -0.10 -0.04 6.85 6.84 3h42L1 SER 197 H 0.30 0.53 0.34 -0.55 8.46 9.09 3h42L1 SER 197 HA 0.10 0.30 1.23 -0.75 4.49 5.37 3h42L1 SER 197 HB2 0.05 -0.05 0.01 -0.04 3.95 3.92 3h42L1 SER 197 HB3 -0.01 0.02 -0.13 -0.04 3.93 3.77 3h42L1 CYS 198 H -0.13 0.68 0.32 -0.55 8.50 8.83 3h42L1 CYS 198 HA -0.90 0.16 0.91 -0.75 4.58 4.00 3h42L1 CYS 198 HB2 -0.87 -0.02 -0.06 -0.04 2.97 1.99 3h42L1 CYS 198 HB3 -0.38 -0.05 0.09 -0.04 2.97 2.60 3h42L1 GLN 199 H -0.39 0.76 0.27 -0.55 8.47 8.56 3h42L1 GLN 199 HA -0.16 0.25 1.06 -0.75 4.36 4.75 3h42L1 GLN 199 HB2 -0.12 0.04 0.12 -0.04 2.15 2.14 3h42L1 GLN 199 HB3 -0.10 -0.03 -0.12 -0.04 2.02 1.74 3h42L1 GLN 199 HG2 -0.08 0.01 -0.18 -0.04 2.40 2.11 3h42L1 GLN 199 HG3 -0.09 -0.04 -0.36 -0.04 2.39 1.86 3h42L1 GLN 199 HE21 -0.02 0.00 -0.15 -0.04 6.97 6.76 3h42L1 GLN 199 HE22 -0.03 0.00 -0.17 -0.04 7.69 7.45 3h42L1 VAL 200 H -0.15 0.93 0.33 -0.55 8.24 8.80 3h42L1 VAL 200 HA -0.17 0.25 1.06 -0.75 4.13 4.52 3h42L1 VAL 200 HB -0.16 -0.00 0.10 -0.04 2.12 2.01 3h42L1 VAL 200 HG13 -0.24 -0.00 -0.24 -0.04 0.97 0.44 3h42L1 VAL 200 HG23 -0.22 -0.01 -0.27 -0.04 0.95 0.41 3h42L1 THR 201 H -0.10 0.69 0.33 -0.55 8.28 8.65 3h42L1 THR 201 HA -0.05 0.31 0.98 -0.75 4.39 4.88 3h42L1 THR 201 HB -0.06 -0.04 0.09 -0.04 4.32 4.27 3h42L1 THR 201 HG23 -0.05 -0.03 -0.31 -0.04 1.22 0.80 3h42L1 HIS 202 H 0.00 0.82 0.23 -0.55 8.41 8.92 3h42L1 HIS 202 HA -0.13 0.17 0.94 -0.75 4.63 4.86 3h42L1 HIS 202 HB2 -0.24 -0.01 -0.17 -0.04 3.26 2.81 3h42L1 HIS 202 HB3 -0.11 0.03 0.12 -0.04 3.20 3.20 3h42L1 HIS 202 HD2 -0.15 0.16 -0.03 -0.04 6.97 6.91 3h42L1 HIS 202 HE1 0.08 0.12 -0.15 -0.04 7.75 7.76 3h42L1 GLU 203 H -0.28 0.22 0.12 -0.55 8.60 8.11 3h42L1 GLU 203 HA -0.18 0.02 0.33 -0.75 4.29 3.71 3h42L1 GLU 203 HB2 -0.20 0.17 0.09 -0.04 2.09 2.11 3h42L1 GLU 203 HB3 -0.15 -0.01 0.19 -0.04 1.99 1.98 3h42L1 GLU 203 HG2 -1.17 -0.02 -0.17 -0.04 2.34 0.94 3h42L1 GLU 203 HG3 -0.37 0.06 -0.03 -0.04 2.34 1.97 3h42L1 GLY 204 H -0.08 0.05 -0.25 -0.55 8.43 7.60 3h42L1 GLY 204 HA2 -0.04 -0.03 0.20 -0.51 4.01 3.63 3h42L1 GLY 204 HA3 -0.04 0.08 0.24 -0.51 4.01 3.77 3h42L1 SER 205 H -0.03 0.46 -0.64 -0.55 8.46 7.70 3h42L1 SER 205 HA -0.02 0.15 0.92 -0.75 4.49 4.79 3h42L1 SER 205 HB2 0.02 0.14 0.10 -0.04 3.95 4.17 3h42L1 SER 205 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 3h42L1 THR 206 H -0.03 0.17 0.10 -0.55 8.28 7.98 3h42L1 THR 206 HA -0.05 0.30 0.94 -0.75 4.39 4.82 3h42L1 THR 206 HB -0.04 -0.02 0.04 -0.04 4.32 4.27 3h42L1 THR 206 HG23 -0.06 -0.01 -0.35 -0.04 1.22 0.76 3h42L1 VAL 207 H -0.07 0.87 0.39 -0.55 8.24 8.88 3h42L1 VAL 207 HA -0.05 0.14 0.94 -0.75 4.13 4.41 3h42L1 VAL 207 HB -0.09 -0.02 0.12 -0.04 2.12 2.09 3h42L1 VAL 207 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 3h42L1 VAL 207 HG23 -0.04 0.04 -0.07 -0.04 0.95 0.84 3h42L1 GLU 208 H -0.06 0.22 0.17 -0.55 8.60 8.38 3h42L1 GLU 208 HA -0.11 0.35 1.17 -0.75 4.29 4.95 3h42L1 GLU 208 HB2 -0.06 -0.04 -0.20 -0.04 2.09 1.76 3h42L1 GLU 208 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 3h42L1 GLU 208 HG2 -0.04 -0.03 -0.35 -0.04 2.34 1.88 3h42L1 GLU 208 HG3 -0.07 0.06 -0.15 -0.04 2.34 2.14 3h42L1 LYS 209 H -0.12 0.66 0.36 -0.55 8.42 8.76 3h42L1 LYS 209 HA -0.04 0.17 0.80 -0.75 4.32 4.50 3h42L1 LYS 209 HB2 -0.11 -0.05 0.02 -0.04 1.87 1.68 3h42L1 LYS 209 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 3h42L1 LYS 209 HG2 -0.09 -0.05 -0.35 -0.04 1.46 0.93 3h42L1 LYS 209 HG3 -0.10 -0.02 -0.19 -0.04 1.46 1.12 3h42L1 LYS 209 HD2 -0.06 -0.04 0.12 -0.04 1.69 1.67 3h42L1 LYS 209 HD3 -0.05 0.19 0.37 -0.04 1.68 2.15 3h42L1 LYS 209 HE2 -0.04 -0.01 0.09 -0.04 2.99 2.99 3h42L1 LYS 209 HE3 -0.06 -0.06 -0.04 -0.04 2.99 2.78 3h42L1 THR 210 H 0.00 0.25 0.20 -0.55 8.28 8.18 3h42L1 THR 210 HA 0.09 0.31 1.19 -0.75 4.39 5.22 3h42L1 THR 210 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 3h42L1 THR 210 HG23 0.07 0.02 -0.16 -0.04 1.22 1.11 3h42L1 VAL 211 H 0.23 0.61 0.36 -0.55 8.24 8.90 3h42L1 VAL 211 HA 0.15 0.18 0.81 -0.75 4.13 4.52 3h42L1 VAL 211 HB 0.36 0.04 0.00 -0.04 2.12 2.48 3h42L1 VAL 211 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.81 3h42L1 VAL 211 HG23 0.35 -0.02 -0.14 -0.04 0.95 1.10 3h42L1 ALA 212 H 0.19 0.24 0.19 -0.55 8.40 8.48 3h42L1 ALA 212 HA -0.01 0.21 1.01 -0.75 4.34 4.79 3h42L1 ALA 212 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 3h42L1 PRO 213 HA -0.02 0.03 0.40 -0.51 4.44 4.34 3h42L1 PRO 213 HB2 -0.43 -0.03 -0.01 -0.04 2.28 1.77 3h42L1 PRO 213 HB3 -1.69 0.05 0.01 -0.04 2.02 0.34 3h42L1 PRO 213 HG2 -0.31 -0.05 0.10 -0.04 2.03 1.72 3h42L1 PRO 213 HG3 -0.57 0.32 0.15 -0.04 2.03 1.88 3h42L1 PRO 213 HD2 -0.26 0.30 0.17 -0.04 3.68 3.85 3h42L1 PRO 213 HD3 -0.78 0.09 0.05 -0.04 3.65 2.97 3h42L1 THR 214 H -0.10 0.15 -0.34 -0.55 8.28 7.44 3h42L1 THR 214 HA -0.01 0.09 0.28 -0.75 4.39 4.00 3h42L1 THR 214 HB -0.00 0.01 0.01 -0.04 4.32 4.30 3h42L1 THR 214 HG23 0.00 -0.01 0.03 -0.04 1.22 1.21