============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 7 0.900 16.668 -4.215 38.016 -99.200 -91.000 PHE 10 1.000 21.291 -7.184 40.492 -99.200 -91.000 TRP 22 1.040 22.972 -1.386 34.713 -99.200 -91.000 TRP6 22 1.020 24.863 -2.761 35.006 -99.200 -91.000 PHE 27 1.000 15.052 5.385 47.284 -99.200 -91.000 TYR 37 0.840 28.014 2.441 28.317 -99.200 -91.000 PHE 40 1.000 30.546 8.272 34.399 -99.200 -91.000 PHE 41 1.000 23.051 14.461 33.489 -99.200 -91.000 TYR 46 0.840 26.012 8.089 36.084 -99.200 -91.000 TYR 61 0.840 31.938 -11.062 36.194 -99.200 -91.000 HIS 64 0.900 35.895 0.264 38.771 -99.200 -91.000 TYR 65 0.840 30.750 1.933 45.736 -99.200 -91.000 TRP 66 1.040 32.218 8.824 38.916 -99.200 -91.000 TRP6 66 1.020 30.667 10.589 38.690 -99.200 -91.000 PHE 82 1.000 20.224 -0.509 43.003 -99.200 -91.000 TYR 89 0.840 22.280 -12.357 39.250 -99.200 -91.000 HIS 97 0.900 37.981 -1.678 41.972 -99.200 -91.000 PHE 103 1.000 39.842 13.950 45.089 -99.200 -91.000 PHE 108 1.000 35.068 4.829 36.718 -99.200 -91.000 TYR 111 0.840 37.282 0.185 33.773 -99.200 -91.000 PHE 112 1.000 34.423 5.542 31.493 -99.200 -91.000 TYR 118 0.840 34.293 14.723 36.543 -99.200 -91.000 PHE 127 1.000 16.660 9.935 51.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c0gS1 MET 1 HA 0.00 -0.05 0.15 -0.75 4.52 3.87 1c0gS1 MET 1 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 1c0gS1 MET 1 HB3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1c0gS1 MET 1 HG2 -0.00 -0.00 0.05 -0.04 2.63 2.63 1c0gS1 MET 1 HG3 0.00 -0.01 -0.00 -0.04 2.56 2.51 1c0gS1 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.03 1c0gS1 GLY 2 H 0.00 -0.01 0.07 -0.55 8.43 7.95 1c0gS1 GLY 2 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 1c0gS1 GLY 2 HA3 0.01 -0.01 0.30 -0.51 4.01 3.81 1c0gS1 SER 3 H 0.02 0.16 -0.08 -0.55 8.46 8.01 1c0gS1 SER 3 HA 0.01 0.20 0.64 -0.75 4.49 4.58 1c0gS1 SER 3 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1c0gS1 SER 3 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 1c0gS1 VAL 4 H 0.02 0.21 -0.21 -0.55 8.24 7.72 1c0gS1 VAL 4 HA 0.10 0.10 0.84 -0.75 4.13 4.41 1c0gS1 VAL 4 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 1c0gS1 VAL 4 HG13 0.10 0.02 -0.14 -0.04 0.97 0.91 1c0gS1 VAL 4 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 1c0gS1 VAL 5 H 0.15 0.18 0.13 -0.55 8.24 8.15 1c0gS1 VAL 5 HA -0.10 0.00 0.51 -0.75 4.13 3.79 1c0gS1 VAL 5 HB -0.12 0.07 0.13 -0.04 2.12 2.16 1c0gS1 VAL 5 HG13 -1.03 -0.01 0.00 -0.04 0.97 -0.11 1c0gS1 VAL 5 HG23 -0.12 0.02 0.02 -0.04 0.95 0.83 1c0gS1 GLU 6 H -0.10 0.06 0.21 -0.55 8.60 8.22 1c0gS1 GLU 6 HA 0.00 0.26 0.82 -0.75 4.29 4.62 1c0gS1 GLU 6 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.03 1c0gS1 GLU 6 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.03 1c0gS1 GLU 6 HG2 0.02 0.02 -0.05 -0.04 2.34 2.28 1c0gS1 GLU 6 HG3 0.01 0.19 -0.21 -0.04 2.34 2.28 1c0gS1 HIS 7 H -0.19 -0.04 0.01 -0.55 8.41 7.64 1c0gS1 HIS 7 HA -0.14 0.14 0.43 -0.75 4.63 4.30 1c0gS1 HIS 7 HB2 -0.47 0.03 0.15 -0.04 3.26 2.94 1c0gS1 HIS 7 HB3 -0.59 -0.10 0.09 -0.04 3.20 2.55 1c0gS1 HIS 7 HD2 -0.18 0.04 0.08 -0.04 6.97 6.86 1c0gS1 HIS 7 HE1 -0.07 0.16 0.11 -0.04 7.75 7.91 1c0gS1 PRO 8 HA 0.03 0.15 0.44 -0.51 4.44 4.55 1c0gS1 PRO 8 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 1c0gS1 PRO 8 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1c0gS1 PRO 8 HG2 -0.12 0.04 0.11 -0.04 2.03 2.02 1c0gS1 PRO 8 HG3 -0.08 0.10 0.13 -0.04 2.03 2.15 1c0gS1 PRO 8 HD2 -0.70 0.05 0.24 -0.04 3.68 3.23 1c0gS1 PRO 8 HD3 -0.28 0.18 0.26 -0.04 3.65 3.76 1c0gS1 GLU 9 H 0.68 0.06 -0.37 -0.55 8.60 8.42 1c0gS1 GLU 9 HA 0.23 0.13 0.42 -0.75 4.29 4.32 1c0gS1 GLU 9 HB2 -0.22 -0.02 0.01 -0.04 2.09 1.82 1c0gS1 GLU 9 HB3 -0.06 0.01 -0.06 -0.04 1.99 1.83 1c0gS1 GLU 9 HG2 0.32 -0.05 -0.00 -0.04 2.34 2.57 1c0gS1 GLU 9 HG3 0.28 0.11 -0.03 -0.04 2.34 2.66 1c0gS1 PHE 10 H 0.16 0.19 -0.25 -0.55 8.34 7.89 1c0gS1 PHE 10 HA -0.41 0.04 0.42 -0.75 4.62 3.91 1c0gS1 PHE 10 HB2 -0.48 0.12 -0.01 -0.04 3.15 2.74 1c0gS1 PHE 10 HB3 -1.51 0.10 -0.04 -0.04 3.06 1.56 1c0gS1 PHE 10 HD2 -0.66 -0.02 -0.08 -0.04 7.28 6.48 1c0gS1 PHE 10 HE2 -0.36 0.02 -0.16 -0.04 7.38 6.85 1c0gS1 PHE 10 HZ -0.11 -0.02 -0.07 -0.04 7.32 7.07 1c0gS1 LEU 11 H 0.05 0.22 -0.41 -0.55 8.37 7.68 1c0gS1 LEU 11 HA 0.17 0.09 0.30 -0.75 4.35 4.15 1c0gS1 LEU 11 HB2 0.08 0.16 0.06 -0.04 1.64 1.91 1c0gS1 LEU 11 HB3 0.10 -0.02 0.00 -0.04 1.64 1.68 1c0gS1 LEU 11 HG 0.08 -0.00 -0.08 -0.04 1.64 1.59 1c0gS1 LEU 11 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1c0gS1 LEU 11 HD23 0.16 0.00 -0.02 -0.04 0.89 0.98 1c0gS1 LYS 12 H 0.13 0.19 -0.48 -0.55 8.42 7.70 1c0gS1 LYS 12 HA 0.12 0.13 0.64 -0.75 4.32 4.46 1c0gS1 LYS 12 HB2 0.26 0.03 0.02 -0.04 1.87 2.15 1c0gS1 LYS 12 HB3 0.15 -0.07 0.03 -0.04 1.79 1.86 1c0gS1 LYS 12 HG2 0.11 0.02 -0.09 -0.04 1.46 1.45 1c0gS1 LYS 12 HG3 0.14 0.19 0.04 -0.04 1.46 1.79 1c0gS1 LYS 12 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.71 1c0gS1 LYS 12 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 1c0gS1 LYS 12 HE2 0.22 -0.01 -0.03 -0.04 2.99 3.12 1c0gS1 LYS 12 HE3 0.12 -0.02 -0.02 -0.04 2.99 3.03 1c0gS1 ALA 13 H 0.11 0.32 -0.23 -0.55 8.40 8.05 1c0gS1 ALA 13 HA 0.30 -0.09 0.36 -0.75 4.34 4.15 1c0gS1 ALA 13 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1c0gS1 GLY 14 H 0.17 0.08 0.11 -0.55 8.43 8.24 1c0gS1 GLY 14 HA2 0.25 -0.01 0.19 -0.51 4.01 3.93 1c0gS1 GLY 14 HA3 0.08 0.04 0.14 -0.51 4.01 3.76 1c0gS1 LYS 15 H 0.12 0.20 -0.35 -0.55 8.42 7.83 1c0gS1 LYS 15 HA 0.12 0.15 0.40 -0.75 4.32 4.23 1c0gS1 LYS 15 HB2 0.08 -0.05 0.01 -0.04 1.87 1.87 1c0gS1 LYS 15 HB3 0.08 -0.06 0.04 -0.04 1.79 1.80 1c0gS1 LYS 15 HG2 0.12 0.10 -0.34 -0.04 1.46 1.29 1c0gS1 LYS 15 HG3 0.09 -0.06 0.02 -0.04 1.46 1.47 1c0gS1 LYS 15 HD2 0.09 0.03 0.02 -0.04 1.69 1.80 1c0gS1 LYS 15 HD3 0.08 -0.10 0.01 -0.04 1.68 1.63 1c0gS1 LYS 15 HE2 0.10 -0.06 -0.07 -0.04 2.99 2.93 1c0gS1 LYS 15 HE3 0.13 0.16 -0.22 -0.04 2.99 3.01 1c0gS1 GLU 16 H 0.09 0.12 -0.15 -0.55 8.60 8.12 1c0gS1 GLU 16 HA 0.05 0.20 0.65 -0.75 4.29 4.43 1c0gS1 GLU 16 HB2 0.02 0.12 -0.07 -0.04 2.09 2.11 1c0gS1 GLU 16 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1c0gS1 GLU 16 HG2 0.04 0.01 -0.35 -0.04 2.34 1.99 1c0gS1 GLU 16 HG3 0.04 -0.06 -0.09 -0.04 2.34 2.19 1c0gS1 PRO 17 HA 0.00 0.14 0.31 -0.51 4.44 4.38 1c0gS1 PRO 17 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 1c0gS1 PRO 17 HB3 -0.02 -0.13 0.12 -0.04 2.02 1.95 1c0gS1 PRO 17 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1c0gS1 PRO 17 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1c0gS1 PRO 17 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1c0gS1 PRO 17 HD3 0.01 0.20 0.13 -0.04 3.65 3.96 1c0gS1 GLY 18 H -0.03 0.57 0.46 -0.55 8.43 8.89 1c0gS1 GLY 18 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 1c0gS1 GLY 18 HA3 -0.03 0.13 0.72 -0.51 4.01 4.32 1c0gS1 LEU 19 H -0.04 0.24 0.26 -0.55 8.37 8.28 1c0gS1 LEU 19 HA -0.16 0.25 1.01 -0.75 4.35 4.70 1c0gS1 LEU 19 HB2 -0.23 -0.00 -0.05 -0.04 1.64 1.32 1c0gS1 LEU 19 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 1c0gS1 LEU 19 HG -0.27 -0.01 -0.23 -0.04 1.64 1.09 1c0gS1 LEU 19 HD13 -0.47 0.01 -0.11 -0.04 0.93 0.33 1c0gS1 LEU 19 HD23 -0.36 0.01 -0.10 -0.04 0.89 0.40 1c0gS1 GLN 20 H -0.13 0.63 0.41 -0.55 8.47 8.83 1c0gS1 GLN 20 HA -0.18 0.17 0.99 -0.75 4.36 4.58 1c0gS1 GLN 20 HB2 -0.23 -0.01 0.16 -0.04 2.15 2.03 1c0gS1 GLN 20 HB3 -1.04 -0.01 -0.01 -0.04 2.02 0.92 1c0gS1 GLN 20 HG2 -0.14 0.03 0.00 -0.04 2.40 2.26 1c0gS1 GLN 20 HG3 -0.06 0.03 -0.40 -0.04 2.39 1.92 1c0gS1 GLN 20 HE21 0.16 0.35 -0.14 -0.04 6.97 7.31 1c0gS1 GLN 20 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.62 1c0gS1 ILE 21 H -0.52 0.26 0.22 -0.55 8.25 7.65 1c0gS1 ILE 21 HA -0.21 0.30 1.18 -0.75 4.18 4.70 1c0gS1 ILE 21 HB -0.86 0.01 0.02 -0.04 1.89 1.02 1c0gS1 ILE 21 HG12 -0.17 0.07 -0.17 -0.04 1.49 1.18 1c0gS1 ILE 21 HG13 -0.87 -0.08 -0.52 -0.04 1.21 -0.30 1c0gS1 ILE 21 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1c0gS1 ILE 21 HD13 -0.43 -0.00 -0.11 -0.04 0.88 0.29 1c0gS1 TRP 22 H 0.34 0.68 0.41 -0.55 7.97 8.86 1c0gS1 TRP 22 HA 0.08 0.19 0.93 -0.75 4.62 5.07 1c0gS1 TRP 22 HB2 0.04 -0.05 -0.05 -0.04 3.23 3.14 1c0gS1 TRP 22 HB3 -0.01 -0.03 -0.22 -0.04 3.23 2.93 1c0gS1 TRP 22 HD1 0.01 -0.02 -0.53 -0.04 7.22 6.64 1c0gS1 TRP 22 HE1 0.02 0.02 -0.12 -0.04 10.20 10.09 1c0gS1 TRP 22 HE3 0.05 0.13 -0.17 -0.04 7.59 7.56 1c0gS1 TRP 22 HZ2 -0.01 0.09 -0.13 -0.04 7.44 7.35 1c0gS1 TRP 22 HZ3 0.00 -0.02 -0.18 -0.04 7.13 6.89 1c0gS1 TRP 22 HH2 -0.05 -0.01 -0.09 -0.04 7.19 7.00 1c0gS1 ARG 23 H 0.22 0.79 0.32 -0.55 8.46 9.24 1c0gS1 ARG 23 HA -0.13 0.15 1.08 -0.75 4.34 4.67 1c0gS1 ARG 23 HB2 -0.11 -0.01 -0.03 -0.04 1.90 1.71 1c0gS1 ARG 23 HB3 -0.00 0.02 0.05 -0.04 1.80 1.82 1c0gS1 ARG 23 HG2 -0.17 0.16 -0.13 -0.04 1.67 1.49 1c0gS1 ARG 23 HG3 -0.77 0.07 0.15 -0.04 1.67 1.08 1c0gS1 ARG 23 HD2 -0.09 -0.11 0.04 -0.04 3.22 3.02 1c0gS1 ARG 23 HD3 -0.08 0.01 -0.00 -0.04 3.22 3.11 1c0gS1 VAL 24 H -0.00 0.61 0.38 -0.55 8.24 8.67 1c0gS1 VAL 24 HA 0.13 0.27 0.77 -0.75 4.13 4.55 1c0gS1 VAL 24 HB 0.04 -0.05 0.24 -0.04 2.12 2.31 1c0gS1 VAL 24 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 1c0gS1 VAL 24 HG23 0.25 0.03 -0.11 -0.04 0.95 1.08 1c0gS1 GLU 25 H 0.07 0.64 0.18 -0.55 8.60 8.94 1c0gS1 GLU 25 HA -0.04 0.13 0.95 -0.75 4.29 4.58 1c0gS1 GLU 25 HB2 0.04 0.01 0.07 -0.04 2.09 2.16 1c0gS1 GLU 25 HB3 0.00 0.02 -0.00 -0.04 1.99 1.97 1c0gS1 GLU 25 HG2 -0.02 0.03 -0.21 -0.04 2.34 2.11 1c0gS1 GLU 25 HG3 0.02 0.05 -0.48 -0.04 2.34 1.89 1c0gS1 LYS 26 H -0.13 0.20 0.06 -0.55 8.42 8.00 1c0gS1 LYS 26 HA -0.29 -0.10 0.32 -0.75 4.32 3.49 1c0gS1 LYS 26 HB2 0.01 0.10 -0.07 -0.04 1.87 1.87 1c0gS1 LYS 26 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 1c0gS1 LYS 26 HG2 -0.10 0.07 -0.13 -0.04 1.46 1.26 1c0gS1 LYS 26 HG3 -0.04 -0.07 -0.11 -0.04 1.46 1.20 1c0gS1 LYS 26 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1c0gS1 LYS 26 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1c0gS1 LYS 26 HE2 -0.03 0.16 -0.13 -0.04 2.99 2.96 1c0gS1 LYS 26 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.82 1c0gS1 PHE 27 H -0.25 -0.01 -0.15 -0.55 8.34 7.38 1c0gS1 PHE 27 HA 0.01 -0.04 0.22 -0.75 4.62 4.06 1c0gS1 PHE 27 HB2 0.01 0.28 0.11 -0.04 3.15 3.51 1c0gS1 PHE 27 HB3 -0.00 -0.00 0.21 -0.04 3.06 3.23 1c0gS1 PHE 27 HD2 -0.08 0.09 -0.07 -0.04 7.28 7.17 1c0gS1 PHE 27 HE2 -0.14 0.12 -0.12 -0.04 7.38 7.20 1c0gS1 PHE 27 HZ -0.28 -0.05 -0.14 -0.04 7.32 6.81 1c0gS1 ASP 28 H 0.17 0.23 -0.44 -0.55 8.40 7.80 1c0gS1 ASP 28 HA 0.27 0.15 0.80 -0.75 4.63 5.09 1c0gS1 ASP 28 HB2 0.13 0.08 -0.09 -0.04 2.71 2.79 1c0gS1 ASP 28 HB3 0.10 0.06 -0.02 -0.04 2.70 2.80 1c0gS1 LEU 29 H -0.17 0.19 0.09 -0.55 8.37 7.94 1c0gS1 LEU 29 HA -0.16 0.16 0.77 -0.75 4.35 4.35 1c0gS1 LEU 29 HB2 -1.64 -0.01 -0.04 -0.04 1.64 -0.08 1c0gS1 LEU 29 HB3 -0.89 -0.04 0.15 -0.04 1.64 0.81 1c0gS1 LEU 29 HG -0.65 0.02 -0.21 -0.04 1.64 0.77 1c0gS1 LEU 29 HD13 -0.33 0.01 -0.17 -0.04 0.93 0.39 1c0gS1 LEU 29 HD23 -1.08 -0.01 -0.12 -0.04 0.89 -0.36 1c0gS1 VAL 30 H 0.12 0.67 0.23 -0.55 8.24 8.70 1c0gS1 VAL 30 HA 0.19 0.19 0.93 -0.75 4.13 4.69 1c0gS1 VAL 30 HB 0.10 -0.01 0.11 -0.04 2.12 2.28 1c0gS1 VAL 30 HG13 0.10 0.06 -0.06 -0.04 0.97 1.03 1c0gS1 VAL 30 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.79 1c0gS1 PRO 31 HA 0.01 0.09 0.50 -0.51 4.44 4.53 1c0gS1 PRO 31 HB2 0.05 0.06 0.02 -0.04 2.28 2.36 1c0gS1 PRO 31 HB3 0.10 0.02 0.09 -0.04 2.02 2.19 1c0gS1 PRO 31 HG2 0.12 0.02 0.08 -0.04 2.03 2.21 1c0gS1 PRO 31 HG3 0.18 0.04 0.07 -0.04 2.03 2.28 1c0gS1 PRO 31 HD2 0.17 0.09 0.23 -0.04 3.68 4.13 1c0gS1 PRO 31 HD3 0.32 0.15 0.18 -0.04 3.65 4.26 1c0gS1 VAL 32 H -0.01 0.64 0.43 -0.55 8.24 8.75 1c0gS1 VAL 32 HA 0.11 0.14 0.84 -0.75 4.13 4.46 1c0gS1 VAL 32 HB 0.11 -0.01 -0.01 -0.04 2.12 2.18 1c0gS1 VAL 32 HG13 0.10 0.05 -0.23 -0.04 0.97 0.85 1c0gS1 VAL 32 HG23 0.21 -0.03 -0.18 -0.04 0.95 0.90 1c0gS1 PRO 33 HA -0.02 0.04 0.37 -0.51 4.44 4.33 1c0gS1 PRO 33 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.23 1c0gS1 PRO 33 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1c0gS1 PRO 33 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 1c0gS1 PRO 33 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 1c0gS1 PRO 33 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 1c0gS1 PRO 33 HD3 0.07 0.27 0.20 -0.04 3.65 4.16 1c0gS1 THR 34 H -0.16 0.15 0.22 -0.55 8.28 7.94 1c0gS1 THR 34 HA -1.02 0.13 0.37 -0.75 4.39 3.11 1c0gS1 THR 34 HB -0.66 0.03 0.19 -0.04 4.32 3.84 1c0gS1 THR 34 HG23 -0.40 0.02 0.14 -0.04 1.22 0.94 1c0gS1 CYS 35 H -0.12 0.03 -0.33 -0.55 8.50 7.53 1c0gS1 CYS 35 HA -0.12 0.13 0.29 -0.75 4.58 4.12 1c0gS1 CYS 35 HB2 -0.06 0.05 0.09 -0.04 2.97 3.00 1c0gS1 CYS 35 HB3 -0.08 -0.02 0.05 -0.04 2.97 2.89 1c0gS1 LEU 36 H -0.05 0.51 -0.52 -0.55 8.37 7.77 1c0gS1 LEU 36 HA -0.07 0.19 0.80 -0.75 4.35 4.52 1c0gS1 LEU 36 HB2 0.00 0.12 0.02 -0.04 1.64 1.74 1c0gS1 LEU 36 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.60 1c0gS1 LEU 36 HG -0.04 -0.02 -0.01 -0.04 1.64 1.54 1c0gS1 LEU 36 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.71 1c0gS1 LEU 36 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 1c0gS1 TYR 37 H 0.07 0.34 -0.22 -0.55 8.29 7.93 1c0gS1 TYR 37 HA -0.22 -0.04 0.44 -0.75 4.56 3.99 1c0gS1 TYR 37 HB2 -0.07 0.12 0.12 -0.04 3.06 3.20 1c0gS1 TYR 37 HB3 0.01 -0.03 -0.07 -0.04 2.98 2.85 1c0gS1 TYR 37 HD2 -0.11 0.01 -0.10 -0.04 7.15 6.91 1c0gS1 TYR 37 HE2 -0.15 0.27 -0.03 -0.04 6.85 6.91 1c0gS1 GLY 38 H -0.56 0.09 0.06 -0.55 8.43 7.47 1c0gS1 GLY 38 HA2 -0.79 -0.07 0.26 -0.51 4.01 2.90 1c0gS1 GLY 38 HA3 -0.17 0.23 0.64 -0.51 4.01 4.20 1c0gS1 ASP 39 H -0.42 0.52 -0.26 -0.55 8.40 7.68 1c0gS1 ASP 39 HA -0.29 0.23 0.93 -0.75 4.63 4.74 1c0gS1 ASP 39 HB2 -0.28 0.10 0.14 -0.04 2.71 2.63 1c0gS1 ASP 39 HB3 -0.30 -0.07 -0.10 -0.04 2.70 2.19 1c0gS1 PHE 40 H -0.15 0.72 0.30 -0.55 8.34 8.65 1c0gS1 PHE 40 HA -0.56 0.13 0.77 -0.75 4.62 4.21 1c0gS1 PHE 40 HB2 -0.70 0.02 0.04 -0.04 3.15 2.47 1c0gS1 PHE 40 HB3 -1.34 0.02 -0.15 -0.04 3.06 1.55 1c0gS1 PHE 40 HD2 -1.46 0.08 -0.15 -0.04 7.28 5.71 1c0gS1 PHE 40 HE2 -0.98 0.01 -0.13 -0.04 7.38 6.24 1c0gS1 PHE 40 HZ -0.23 0.02 -0.14 -0.04 7.32 6.93 1c0gS1 PHE 41 H 0.41 0.16 0.10 -0.55 8.34 8.46 1c0gS1 PHE 41 HA 0.19 0.36 0.71 -0.75 4.62 5.13 1c0gS1 PHE 41 HB2 0.35 -0.06 0.15 -0.04 3.15 3.54 1c0gS1 PHE 41 HB3 0.21 0.11 -0.00 -0.04 3.06 3.34 1c0gS1 PHE 41 HD2 0.15 0.07 -0.28 -0.04 7.28 7.18 1c0gS1 PHE 41 HE2 0.06 0.06 -0.06 -0.04 7.38 7.39 1c0gS1 PHE 41 HZ 0.04 0.01 -0.07 -0.04 7.32 7.27 1c0gS1 THR 42 H 0.35 0.62 0.32 -0.55 8.28 9.03 1c0gS1 THR 42 HA 0.45 0.06 0.41 -0.75 4.39 4.55 1c0gS1 THR 42 HB 0.07 -0.15 0.17 -0.04 4.32 4.37 1c0gS1 THR 42 HG23 0.14 0.05 -0.00 -0.04 1.22 1.37 1c0gS1 GLY 43 H 0.28 0.46 -0.21 -0.55 8.43 8.42 1c0gS1 GLY 43 HA2 0.08 -0.01 0.37 -0.51 4.01 3.94 1c0gS1 GLY 43 HA3 0.08 0.04 0.14 -0.51 4.01 3.76 1c0gS1 ASP 44 H 0.37 0.41 -0.38 -0.55 8.40 8.26 1c0gS1 ASP 44 HA 0.09 0.12 0.93 -0.75 4.63 5.01 1c0gS1 ASP 44 HB2 0.47 0.08 0.07 -0.04 2.71 3.29 1c0gS1 ASP 44 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 1c0gS1 ALA 45 H 0.06 0.23 0.31 -0.55 8.40 8.46 1c0gS1 ALA 45 HA 0.43 0.31 1.12 -0.75 4.34 5.45 1c0gS1 ALA 45 HB3 0.14 -0.01 -0.06 -0.04 1.41 1.44 1c0gS1 TYR 46 H 0.62 0.62 0.44 -0.55 8.29 9.42 1c0gS1 TYR 46 HA 0.33 0.11 1.20 -0.75 4.56 5.45 1c0gS1 TYR 46 HB2 0.52 -0.07 0.02 -0.04 3.06 3.49 1c0gS1 TYR 46 HB3 0.41 0.12 0.04 -0.04 2.98 3.52 1c0gS1 TYR 46 HD2 0.45 0.04 -0.26 -0.04 7.15 7.33 1c0gS1 TYR 46 HE2 0.26 0.09 -0.07 -0.04 6.85 7.09 1c0gS1 VAL 47 H 0.49 0.64 0.36 -0.55 8.24 9.18 1c0gS1 VAL 47 HA 0.44 0.24 1.11 -0.75 4.13 5.17 1c0gS1 VAL 47 HB 0.40 -0.06 0.03 -0.04 2.12 2.46 1c0gS1 VAL 47 HG13 0.26 0.01 -0.22 -0.04 0.97 0.97 1c0gS1 VAL 47 HG23 0.27 -0.01 -0.17 -0.04 0.95 1.00 1c0gS1 ILE 48 H 0.46 0.66 0.39 -0.55 8.25 9.21 1c0gS1 ILE 48 HA 0.26 0.29 1.17 -0.75 4.18 5.15 1c0gS1 ILE 48 HB 0.60 -0.04 0.16 -0.04 1.89 2.57 1c0gS1 ILE 48 HG12 0.61 0.00 -0.12 -0.04 1.49 1.95 1c0gS1 ILE 48 HG13 0.36 0.04 -0.18 -0.04 1.21 1.39 1c0gS1 ILE 48 HG23 0.20 0.01 -0.20 -0.04 0.93 0.89 1c0gS1 ILE 48 HD13 0.54 -0.05 -0.24 -0.04 0.88 1.08 1c0gS1 LEU 49 H 0.14 0.66 0.40 -0.55 8.37 9.03 1c0gS1 LEU 49 HA 0.29 0.29 1.11 -0.75 4.35 5.28 1c0gS1 LEU 49 HB2 0.38 -0.03 -0.07 -0.04 1.64 1.88 1c0gS1 LEU 49 HB3 0.26 -0.06 0.15 -0.04 1.64 1.96 1c0gS1 LEU 49 HG 0.20 0.01 -0.49 -0.04 1.64 1.32 1c0gS1 LEU 49 HD13 0.18 0.04 -0.19 -0.04 0.93 0.92 1c0gS1 LEU 49 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 1c0gS1 LYS 50 H 0.21 0.68 0.38 -0.55 8.42 9.13 1c0gS1 LYS 50 HA -0.16 0.24 1.03 -0.75 4.32 4.67 1c0gS1 LYS 50 HB2 -0.79 -0.04 0.01 -0.04 1.87 1.02 1c0gS1 LYS 50 HB3 0.00 -0.04 0.22 -0.04 1.79 1.93 1c0gS1 LYS 50 HG2 -0.51 -0.04 -0.08 -0.04 1.46 0.78 1c0gS1 LYS 50 HG3 -0.16 -0.00 -0.32 -0.04 1.46 0.94 1c0gS1 LYS 50 HD2 -0.32 0.19 -0.03 -0.04 1.69 1.48 1c0gS1 LYS 50 HD3 -0.94 -0.04 -0.05 -0.04 1.68 0.60 1c0gS1 LYS 50 HE2 -0.22 -0.01 -0.08 -0.04 2.99 2.64 1c0gS1 LYS 50 HE3 -0.13 -0.03 -0.13 -0.04 2.99 2.65 1c0gS1 THR 51 H -0.01 0.69 0.39 -0.55 8.28 8.80 1c0gS1 THR 51 HA 0.09 0.39 1.00 -0.75 4.39 5.12 1c0gS1 THR 51 HB 0.07 0.00 0.14 -0.04 4.32 4.50 1c0gS1 THR 51 HG23 0.04 -0.00 -0.41 -0.04 1.22 0.81 1c0gS1 VAL 52 H -0.06 0.62 0.29 -0.55 8.24 8.54 1c0gS1 VAL 52 HA -0.04 0.12 0.95 -0.75 4.13 4.41 1c0gS1 VAL 52 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 1c0gS1 VAL 52 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.82 1c0gS1 VAL 52 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 1c0gS1 GLN 53 H -0.03 0.12 0.15 -0.55 8.47 8.16 1c0gS1 GLN 53 HA -0.04 0.12 0.52 -0.75 4.36 4.21 1c0gS1 GLN 53 HB2 -0.02 0.01 0.12 -0.04 2.15 2.21 1c0gS1 GLN 53 HB3 -0.02 -0.06 0.10 -0.04 2.02 2.00 1c0gS1 GLN 53 HG2 -0.01 -0.05 -0.11 -0.04 2.40 2.19 1c0gS1 GLN 53 HG3 -0.02 0.10 -0.41 -0.04 2.39 2.02 1c0gS1 GLN 53 HE21 -0.01 0.17 -0.04 -0.04 6.97 7.05 1c0gS1 GLN 53 HE22 -0.02 0.07 -0.08 -0.04 7.69 7.62 1c0gS1 LEU 54 H -0.05 0.60 0.29 -0.55 8.37 8.66 1c0gS1 LEU 54 HA -0.02 0.14 0.92 -0.75 4.35 4.63 1c0gS1 LEU 54 HB2 -0.04 0.18 0.08 -0.04 1.64 1.81 1c0gS1 LEU 54 HB3 -0.02 -0.14 0.08 -0.04 1.64 1.52 1c0gS1 LEU 54 HG -0.07 0.05 -0.08 -0.04 1.64 1.49 1c0gS1 LEU 54 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.62 1c0gS1 LEU 54 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1c0gS1 ARG 55 H -0.01 0.18 0.14 -0.55 8.46 8.22 1c0gS1 ARG 55 HA -0.01 0.08 0.38 -0.75 4.34 4.04 1c0gS1 ARG 55 HB2 -0.00 0.03 0.12 -0.04 1.90 2.00 1c0gS1 ARG 55 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 1c0gS1 ARG 55 HG2 -0.00 -0.02 -0.14 -0.04 1.67 1.46 1c0gS1 ARG 55 HG3 -0.00 0.04 -0.17 -0.04 1.67 1.49 1c0gS1 ARG 55 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1c0gS1 ARG 55 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 1c0gS1 ASN 56 H -0.01 -0.04 -0.55 -0.55 8.53 7.37 1c0gS1 ASN 56 HA -0.01 0.13 0.43 -0.75 4.76 4.56 1c0gS1 ASN 56 HB2 -0.01 0.04 0.11 -0.04 2.88 2.99 1c0gS1 ASN 56 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1c0gS1 ASN 56 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.97 1c0gS1 ASN 56 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1c0gS1 GLY 57 H -0.01 0.71 -0.29 -0.55 8.43 8.29 1c0gS1 GLY 57 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.84 1c0gS1 GLY 57 HA3 -0.00 0.13 0.82 -0.51 4.01 4.44 1c0gS1 ASN 58 H -0.02 -0.01 -0.49 -0.55 8.53 7.46 1c0gS1 ASN 58 HA -0.01 0.20 0.50 -0.75 4.76 4.69 1c0gS1 ASN 58 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.83 1c0gS1 ASN 58 HB3 -0.04 0.01 -0.09 -0.04 2.79 2.63 1c0gS1 ASN 58 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1c0gS1 ASN 58 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1c0gS1 LEU 59 H -0.11 0.21 0.16 -0.55 8.37 8.08 1c0gS1 LEU 59 HA -0.16 0.13 0.92 -0.75 4.35 4.50 1c0gS1 LEU 59 HB2 -0.37 0.04 0.00 -0.04 1.64 1.27 1c0gS1 LEU 59 HB3 -0.24 -0.01 -0.12 -0.04 1.64 1.23 1c0gS1 LEU 59 HG -0.03 -0.08 -0.13 -0.04 1.64 1.37 1c0gS1 LEU 59 HD13 0.10 0.03 -0.17 -0.04 0.93 0.85 1c0gS1 LEU 59 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.59 1c0gS1 GLN 60 H -0.20 0.67 0.33 -0.55 8.47 8.73 1c0gS1 GLN 60 HA -0.20 0.14 0.75 -0.75 4.36 4.29 1c0gS1 GLN 60 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.07 1c0gS1 GLN 60 HB3 -0.07 0.00 0.15 -0.04 2.02 2.06 1c0gS1 GLN 60 HG2 0.03 0.01 -0.38 -0.04 2.40 2.02 1c0gS1 GLN 60 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 1c0gS1 GLN 60 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.89 1c0gS1 GLN 60 HE22 0.06 -0.01 -0.14 -0.04 7.69 7.56 1c0gS1 TYR 61 H 0.03 0.27 0.17 -0.55 8.29 8.22 1c0gS1 TYR 61 HA 0.07 0.37 1.16 -0.75 4.56 5.41 1c0gS1 TYR 61 HB2 0.06 -0.02 -0.07 -0.04 3.06 2.98 1c0gS1 TYR 61 HB3 0.08 -0.03 -0.17 -0.04 2.98 2.82 1c0gS1 TYR 61 HD2 0.05 -0.02 -0.20 -0.04 7.15 6.94 1c0gS1 TYR 61 HE2 0.05 0.03 -0.06 -0.04 6.85 6.82 1c0gS1 ASP 62 H 0.26 0.62 0.33 -0.55 8.40 9.05 1c0gS1 ASP 62 HA 0.23 0.21 1.02 -0.75 4.63 5.34 1c0gS1 ASP 62 HB2 0.39 -0.01 0.16 -0.04 2.71 3.21 1c0gS1 ASP 62 HB3 0.41 -0.02 0.04 -0.04 2.70 3.09 1c0gS1 LEU 63 H 0.14 0.69 0.25 -0.55 8.37 8.90 1c0gS1 LEU 63 HA 0.30 0.28 1.12 -0.75 4.35 5.30 1c0gS1 LEU 63 HB2 0.11 0.00 0.01 -0.04 1.64 1.72 1c0gS1 LEU 63 HB3 0.19 -0.05 -0.18 -0.04 1.64 1.56 1c0gS1 LEU 63 HG 0.10 -0.01 -0.21 -0.04 1.64 1.48 1c0gS1 LEU 63 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 1c0gS1 LEU 63 HD23 0.14 0.01 -0.17 -0.04 0.89 0.83 1c0gS1 HIS 64 H 0.50 0.72 0.37 -0.55 8.41 9.46 1c0gS1 HIS 64 HA 0.22 0.28 0.94 -0.75 4.63 5.31 1c0gS1 HIS 64 HB2 0.40 -0.04 0.09 -0.04 3.26 3.67 1c0gS1 HIS 64 HB3 -0.10 -0.02 -0.11 -0.04 3.20 2.93 1c0gS1 HIS 64 HD2 0.45 0.19 -0.20 -0.04 6.97 7.35 1c0gS1 HIS 64 HE1 -0.37 -0.09 -0.14 -0.04 7.75 7.10 1c0gS1 TYR 65 H -0.02 0.54 0.35 -0.55 8.29 8.60 1c0gS1 TYR 65 HA 0.26 0.26 1.19 -0.75 4.56 5.51 1c0gS1 TYR 65 HB2 0.14 -0.02 -0.02 -0.04 3.06 3.12 1c0gS1 TYR 65 HB3 0.15 0.06 -0.02 -0.04 2.98 3.13 1c0gS1 TYR 65 HD2 0.06 -0.00 -0.08 -0.04 7.15 7.09 1c0gS1 TYR 65 HE2 0.00 -0.00 -0.11 -0.04 6.85 6.70 1c0gS1 TRP 66 H 0.46 0.59 0.31 -0.55 7.97 8.78 1c0gS1 TRP 66 HA -0.20 0.33 0.97 -0.75 4.62 4.97 1c0gS1 TRP 66 HB2 -0.30 -0.00 -0.09 -0.04 3.23 2.79 1c0gS1 TRP 66 HB3 0.00 -0.06 0.06 -0.04 3.23 3.20 1c0gS1 TRP 66 HD1 -0.58 -0.04 -0.19 -0.04 7.22 6.38 1c0gS1 TRP 66 HE1 -0.10 -0.07 -0.21 -0.04 10.20 9.78 1c0gS1 TRP 66 HE3 0.25 -0.09 -0.26 -0.04 7.59 7.45 1c0gS1 TRP 66 HZ2 -0.39 -0.05 -0.08 -0.04 7.44 6.88 1c0gS1 TRP 66 HZ3 0.28 0.27 -0.09 -0.04 7.13 7.54 1c0gS1 TRP 66 HH2 -0.08 -0.05 -0.19 -0.04 7.19 6.82 1c0gS1 LEU 67 H -0.81 0.62 0.32 -0.55 8.37 7.95 1c0gS1 LEU 67 HA -0.14 0.11 1.05 -0.75 4.35 4.61 1c0gS1 LEU 67 HB2 -0.31 -0.04 0.15 -0.04 1.64 1.40 1c0gS1 LEU 67 HB3 -0.16 0.07 0.02 -0.04 1.64 1.53 1c0gS1 LEU 67 HG -0.11 0.04 -0.23 -0.04 1.64 1.30 1c0gS1 LEU 67 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1c0gS1 LEU 67 HD23 0.14 0.01 -0.18 -0.04 0.89 0.82 1c0gS1 GLY 68 H -0.18 0.54 0.31 -0.55 8.43 8.56 1c0gS1 GLY 68 HA2 -0.77 -0.07 0.75 -0.51 4.01 3.41 1c0gS1 GLY 68 HA3 -0.03 0.15 0.46 -0.51 4.01 4.09 1c0gS1 ASN 69 H -0.20 0.05 0.27 -0.55 8.53 8.11 1c0gS1 ASN 69 HA -0.12 0.09 0.45 -0.75 4.76 4.42 1c0gS1 ASN 69 HB2 -0.10 0.00 0.15 -0.04 2.88 2.90 1c0gS1 ASN 69 HB3 -0.04 -0.06 0.09 -0.04 2.79 2.74 1c0gS1 ASN 69 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 1c0gS1 ASN 69 HD22 -0.00 -0.04 -0.11 -0.04 7.74 7.54 1c0gS1 GLU 70 H 0.01 0.47 -0.12 -0.55 8.60 8.40 1c0gS1 GLU 70 HA -0.00 0.27 0.95 -0.75 4.29 4.75 1c0gS1 GLU 70 HB2 0.05 -0.09 -0.05 -0.04 2.09 1.96 1c0gS1 GLU 70 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1c0gS1 GLU 70 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 1c0gS1 GLU 70 HG3 0.01 0.10 -0.23 -0.04 2.34 2.18 1c0gS1 CYS 71 H -0.02 0.45 -0.35 -0.55 8.50 8.03 1c0gS1 CYS 71 HA 0.02 0.35 0.20 -0.75 4.58 4.40 1c0gS1 CYS 71 HB2 0.03 -0.17 -0.11 -0.04 2.97 2.68 1c0gS1 CYS 71 HB3 0.06 0.06 -0.31 -0.04 2.97 2.73 1c0gS1 SER 72 H -0.02 0.08 0.21 -0.55 8.46 8.17 1c0gS1 SER 72 HA 0.02 0.29 0.60 -0.75 4.49 4.65 1c0gS1 SER 72 HB2 0.04 -0.13 0.20 -0.04 3.95 4.01 1c0gS1 SER 72 HB3 0.02 0.17 0.17 -0.04 3.93 4.25 1c0gS1 GLN 73 H 0.12 0.21 0.19 -0.55 8.47 8.44 1c0gS1 GLN 73 HA 0.04 0.14 0.33 -0.75 4.36 4.11 1c0gS1 GLN 73 HB2 0.11 0.11 0.12 -0.04 2.15 2.45 1c0gS1 GLN 73 HB3 0.32 -0.02 0.14 -0.04 2.02 2.43 1c0gS1 GLN 73 HG2 0.19 -0.02 -0.18 -0.04 2.40 2.35 1c0gS1 GLN 73 HG3 0.08 0.00 0.05 -0.04 2.39 2.48 1c0gS1 GLN 73 HE21 0.04 0.04 -0.01 -0.04 6.97 7.01 1c0gS1 GLN 73 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 1c0gS1 ASP 74 H -0.28 0.08 -0.07 -0.55 8.40 7.59 1c0gS1 ASP 74 HA -0.22 0.15 0.49 -0.75 4.63 4.30 1c0gS1 ASP 74 HB2 -0.95 0.06 -0.01 -0.04 2.71 1.76 1c0gS1 ASP 74 HB3 -1.88 0.08 0.06 -0.04 2.70 0.92 1c0gS1 GLU 75 H -0.17 0.21 -0.35 -0.55 8.60 7.74 1c0gS1 GLU 75 HA -0.11 0.05 0.49 -0.75 4.29 3.96 1c0gS1 GLU 75 HB2 -0.05 0.14 0.15 -0.04 2.09 2.29 1c0gS1 GLU 75 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1c0gS1 GLU 75 HG2 -0.13 0.04 0.02 -0.04 2.34 2.23 1c0gS1 GLU 75 HG3 -0.21 -0.20 0.04 -0.04 2.34 1.94 1c0gS1 SER 76 H -0.02 0.45 -0.05 -0.55 8.46 8.29 1c0gS1 SER 76 HA 0.06 0.05 0.40 -0.75 4.49 4.24 1c0gS1 SER 76 HB2 0.03 0.01 -0.09 -0.04 3.95 3.86 1c0gS1 SER 76 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1c0gS1 GLY 77 H -0.02 0.58 -0.11 -0.55 8.43 8.33 1c0gS1 GLY 77 HA2 -0.03 0.05 0.49 -0.51 4.01 4.02 1c0gS1 GLY 77 HA3 -0.02 0.09 0.25 -0.51 4.01 3.82 1c0gS1 ALA 78 H -0.08 0.52 -0.23 -0.55 8.40 8.06 1c0gS1 ALA 78 HA -0.30 0.03 0.47 -0.75 4.34 3.79 1c0gS1 ALA 78 HB3 -0.19 0.01 0.03 -0.04 1.41 1.21 1c0gS1 ALA 79 H 0.01 0.67 -0.15 -0.55 8.40 8.39 1c0gS1 ALA 79 HA 0.23 -0.01 0.45 -0.75 4.34 4.26 1c0gS1 ALA 79 HB3 0.20 0.02 -0.00 -0.04 1.41 1.59 1c0gS1 ALA 80 H -0.12 0.51 -0.23 -0.55 8.40 8.02 1c0gS1 ALA 80 HA -0.97 0.02 0.49 -0.75 4.34 3.12 1c0gS1 ALA 80 HB3 -0.23 0.04 0.11 -0.04 1.41 1.28 1c0gS1 ILE 81 H -0.18 0.52 -0.09 -0.55 8.25 7.95 1c0gS1 ILE 81 HA -0.11 0.03 0.35 -0.75 4.18 3.69 1c0gS1 ILE 81 HB -0.28 0.04 0.09 -0.04 1.89 1.69 1c0gS1 ILE 81 HG12 -0.09 -0.02 -0.00 -0.04 1.49 1.33 1c0gS1 ILE 81 HG13 -0.12 0.09 0.07 -0.04 1.21 1.20 1c0gS1 ILE 81 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.65 1c0gS1 ILE 81 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 1c0gS1 PHE 82 H -0.20 0.81 -0.04 -0.55 8.34 8.37 1c0gS1 PHE 82 HA 0.02 0.00 0.56 -0.75 4.62 4.45 1c0gS1 PHE 82 HB2 -0.04 0.11 0.03 -0.04 3.15 3.22 1c0gS1 PHE 82 HB3 -0.08 -0.06 -0.11 -0.04 3.06 2.77 1c0gS1 PHE 82 HD2 -0.00 -0.03 -0.13 -0.04 7.28 7.08 1c0gS1 PHE 82 HE2 -0.02 0.00 -0.25 -0.04 7.38 7.07 1c0gS1 PHE 82 HZ 0.03 0.22 -0.40 -0.04 7.32 7.13 1c0gS1 THR 83 H -0.02 0.47 -0.50 -0.55 8.28 7.69 1c0gS1 THR 83 HA 0.01 -0.01 0.41 -0.75 4.39 4.04 1c0gS1 THR 83 HB -0.27 0.20 0.16 -0.04 4.32 4.37 1c0gS1 THR 83 HG23 0.10 -0.03 -0.16 -0.04 1.22 1.09 1c0gS1 VAL 84 H -0.07 0.45 -0.07 -0.55 8.24 8.00 1c0gS1 VAL 84 HA -0.02 0.02 0.38 -0.75 4.13 3.76 1c0gS1 VAL 84 HB -0.03 0.14 0.18 -0.04 2.12 2.37 1c0gS1 VAL 84 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 1c0gS1 VAL 84 HG23 -0.07 0.05 0.04 -0.04 0.95 0.93 1c0gS1 GLN 85 H 0.06 0.56 -0.17 -0.55 8.47 8.37 1c0gS1 GLN 85 HA 0.12 0.03 0.37 -0.75 4.36 4.13 1c0gS1 GLN 85 HB2 0.34 0.04 0.16 -0.04 2.15 2.64 1c0gS1 GLN 85 HB3 0.37 -0.05 0.02 -0.04 2.02 2.31 1c0gS1 GLN 85 HG2 0.08 -0.01 0.02 -0.04 2.40 2.45 1c0gS1 GLN 85 HG3 0.06 0.16 0.05 -0.04 2.39 2.62 1c0gS1 GLN 85 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1c0gS1 GLN 85 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1c0gS1 LEU 86 H -0.08 0.67 -0.18 -0.55 8.37 8.23 1c0gS1 LEU 86 HA -0.77 0.02 0.43 -0.75 4.35 3.27 1c0gS1 LEU 86 HB2 -0.25 0.11 0.09 -0.04 1.64 1.54 1c0gS1 LEU 86 HB3 -0.40 -0.02 -0.13 -0.04 1.64 1.05 1c0gS1 LEU 86 HG -1.08 -0.02 -0.01 -0.04 1.64 0.48 1c0gS1 LEU 86 HD13 -0.52 -0.02 -0.18 -0.04 0.93 0.18 1c0gS1 LEU 86 HD23 -1.33 -0.01 -0.08 -0.04 0.89 -0.58 1c0gS1 ASP 87 H -0.06 0.63 -0.20 -0.55 8.40 8.22 1c0gS1 ASP 87 HA -0.04 -0.03 0.39 -0.75 4.63 4.19 1c0gS1 ASP 87 HB2 -0.01 0.07 0.05 -0.04 2.71 2.79 1c0gS1 ASP 87 HB3 -0.00 0.10 0.13 -0.04 2.70 2.89 1c0gS1 ASP 88 H 0.03 0.67 -0.10 -0.55 8.40 8.45 1c0gS1 ASP 88 HA 0.03 -0.03 0.34 -0.75 4.63 4.21 1c0gS1 ASP 88 HB2 0.09 0.11 0.19 -0.04 2.71 3.07 1c0gS1 ASP 88 HB3 0.06 -0.04 0.05 -0.04 2.70 2.73 1c0gS1 TYR 89 H 0.15 0.49 -0.27 -0.55 8.29 8.11 1c0gS1 TYR 89 HA 0.05 -0.02 0.33 -0.75 4.56 4.17 1c0gS1 TYR 89 HB2 0.22 -0.04 0.14 -0.04 3.06 3.34 1c0gS1 TYR 89 HB3 -0.14 0.11 0.16 -0.04 2.98 3.07 1c0gS1 TYR 89 HD2 0.06 -0.03 -0.07 -0.04 7.15 7.06 1c0gS1 TYR 89 HE2 0.07 0.13 -0.07 -0.04 6.85 6.93 1c0gS1 LEU 90 H 0.02 0.44 -0.35 -0.55 8.37 7.94 1c0gS1 LEU 90 HA -0.06 0.13 0.60 -0.75 4.35 4.27 1c0gS1 LEU 90 HB2 -0.11 0.00 0.14 -0.04 1.64 1.64 1c0gS1 LEU 90 HB3 -0.20 -0.08 0.13 -0.04 1.64 1.45 1c0gS1 LEU 90 HG -0.09 0.08 -0.04 -0.04 1.64 1.54 1c0gS1 LEU 90 HD13 -0.58 -0.05 -0.19 -0.04 0.93 0.08 1c0gS1 LEU 90 HD23 -0.23 0.04 -0.11 -0.04 0.89 0.55 1c0gS1 ASN 91 H -0.04 0.44 -0.62 -0.55 8.53 7.76 1c0gS1 ASN 91 HA -0.01 0.06 0.29 -0.75 4.76 4.35 1c0gS1 ASN 91 HB2 0.03 0.10 -0.05 -0.04 2.88 2.92 1c0gS1 ASN 91 HB3 0.01 -0.07 0.17 -0.04 2.79 2.86 1c0gS1 ASN 91 HD21 -0.06 -0.01 0.02 -0.04 7.03 6.94 1c0gS1 ASN 91 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.68 1c0gS1 GLY 92 H 0.01 0.55 -0.21 -0.55 8.43 8.24 1c0gS1 GLY 92 HA2 0.02 -0.09 0.16 -0.51 4.01 3.59 1c0gS1 GLY 92 HA3 0.02 0.06 0.47 -0.51 4.01 4.05 1c0gS1 ARG 93 H 0.07 0.49 -0.45 -0.55 8.46 8.02 1c0gS1 ARG 93 HA 0.07 0.10 0.56 -0.75 4.34 4.33 1c0gS1 ARG 93 HB2 0.24 0.15 0.10 -0.04 1.90 2.34 1c0gS1 ARG 93 HB3 0.17 -0.10 0.10 -0.04 1.80 1.93 1c0gS1 ARG 93 HG2 0.06 -0.08 0.02 -0.04 1.67 1.64 1c0gS1 ARG 93 HG3 0.07 0.16 -0.06 -0.04 1.67 1.79 1c0gS1 ARG 93 HD2 0.06 -0.03 0.02 -0.04 3.22 3.22 1c0gS1 ARG 93 HD3 0.13 0.07 0.03 -0.04 3.22 3.42 1c0gS1 ALA 94 H 0.08 0.02 -0.29 -0.55 8.40 7.66 1c0gS1 ALA 94 HA 0.20 0.21 0.66 -0.75 4.34 4.65 1c0gS1 ALA 94 HB3 0.06 -0.04 -0.14 -0.04 1.41 1.25 1c0gS1 VAL 95 H 0.10 0.56 0.36 -0.55 8.24 8.70 1c0gS1 VAL 95 HA -0.05 0.14 0.86 -0.75 4.13 4.33 1c0gS1 VAL 95 HB 0.06 -0.06 0.27 -0.04 2.12 2.35 1c0gS1 VAL 95 HG13 -0.23 0.00 0.01 -0.04 0.97 0.71 1c0gS1 VAL 95 HG23 0.04 0.03 0.05 -0.04 0.95 1.04 1c0gS1 GLN 96 H -0.12 0.17 0.12 -0.55 8.47 8.10 1c0gS1 GLN 96 HA -0.03 0.27 0.89 -0.75 4.36 4.74 1c0gS1 GLN 96 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 1c0gS1 GLN 96 HB3 0.15 -0.04 -0.02 -0.04 2.02 2.07 1c0gS1 GLN 96 HG2 0.04 0.01 -0.13 -0.04 2.40 2.27 1c0gS1 GLN 96 HG3 -0.00 0.08 -0.12 -0.04 2.39 2.31 1c0gS1 GLN 96 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1c0gS1 GLN 96 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 1c0gS1 HIS 97 H 0.08 0.48 0.41 -0.55 8.41 8.84 1c0gS1 HIS 97 HA -0.06 0.16 0.92 -0.75 4.63 4.90 1c0gS1 HIS 97 HB2 -0.28 -0.09 -0.04 -0.04 3.26 2.82 1c0gS1 HIS 97 HB3 -0.07 -0.01 -0.09 -0.04 3.20 2.98 1c0gS1 HIS 97 HD2 -0.60 0.09 -0.26 -0.04 6.97 6.16 1c0gS1 HIS 97 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 1c0gS1 ARG 98 H -0.12 0.18 0.16 -0.55 8.46 8.12 1c0gS1 ARG 98 HA -1.35 0.13 0.66 -0.75 4.34 3.02 1c0gS1 ARG 98 HB2 -0.23 0.00 0.08 -0.04 1.90 1.71 1c0gS1 ARG 98 HB3 -0.17 -0.00 0.19 -0.04 1.80 1.77 1c0gS1 ARG 98 HG2 -0.22 -0.03 -0.19 -0.04 1.67 1.18 1c0gS1 ARG 98 HG3 -0.44 0.04 0.01 -0.04 1.67 1.24 1c0gS1 ARG 98 HD2 0.13 -0.00 -0.01 -0.04 3.22 3.30 1c0gS1 ARG 98 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 1c0gS1 GLU 99 H -0.41 0.90 0.42 -0.55 8.60 8.96 1c0gS1 GLU 99 HA -0.18 0.20 1.08 -0.75 4.29 4.64 1c0gS1 GLU 99 HB2 -0.29 -0.05 0.05 -0.04 2.09 1.76 1c0gS1 GLU 99 HB3 -0.26 -0.05 -0.08 -0.04 1.99 1.55 1c0gS1 GLU 99 HG2 -0.21 0.08 -0.27 -0.04 2.34 1.91 1c0gS1 GLU 99 HG3 -1.25 -0.00 -0.15 -0.04 2.34 0.90 1c0gS1 VAL 100 H -0.13 0.25 -0.03 -0.55 8.24 7.78 1c0gS1 VAL 100 HA -0.44 0.14 0.79 -0.75 4.13 3.87 1c0gS1 VAL 100 HB -0.03 0.00 0.01 -0.04 2.12 2.06 1c0gS1 VAL 100 HG13 -0.09 0.08 -0.09 -0.04 0.97 0.83 1c0gS1 VAL 100 HG23 -0.17 0.00 -0.13 -0.04 0.95 0.62 1c0gS1 GLN 101 H -0.72 0.55 0.23 -0.55 8.47 7.98 1c0gS1 GLN 101 HA -0.07 -0.04 0.32 -0.75 4.36 3.81 1c0gS1 GLN 101 HB2 -0.73 0.03 0.24 -0.04 2.15 1.65 1c0gS1 GLN 101 HB3 -0.31 0.02 0.18 -0.04 2.02 1.87 1c0gS1 GLN 101 HG2 -0.35 0.07 -0.16 -0.04 2.40 1.92 1c0gS1 GLN 101 HG3 -1.08 0.00 0.05 -0.04 2.39 1.32 1c0gS1 GLN 101 HE21 -0.09 -0.02 0.02 -0.04 6.97 6.85 1c0gS1 GLN 101 HE22 -0.17 0.07 -0.02 -0.04 7.69 7.53 1c0gS1 GLY 102 H 0.24 0.09 0.19 -0.55 8.43 8.40 1c0gS1 GLY 102 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 1c0gS1 GLY 102 HA3 -0.23 0.13 0.42 -0.51 4.01 3.81 1c0gS1 PHE 103 H 0.08 0.53 -0.27 -0.55 8.34 8.13 1c0gS1 PHE 103 HA 0.02 0.21 0.87 -0.75 4.62 4.96 1c0gS1 PHE 103 HB2 -0.07 -0.01 -0.05 -0.04 3.15 2.98 1c0gS1 PHE 103 HB3 -0.03 -0.05 0.15 -0.04 3.06 3.09 1c0gS1 PHE 103 HD2 -0.04 0.09 -0.08 -0.04 7.28 7.21 1c0gS1 PHE 103 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.28 1c0gS1 PHE 103 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1c0gS1 GLU 104 H 0.11 -0.02 -0.01 -0.55 8.60 8.13 1c0gS1 GLU 104 HA 0.04 0.01 0.56 -0.75 4.29 4.14 1c0gS1 GLU 104 HB2 0.22 0.03 -0.10 -0.04 2.09 2.20 1c0gS1 GLU 104 HB3 0.23 -0.02 -0.04 -0.04 1.99 2.12 1c0gS1 GLU 104 HG2 0.44 0.03 -0.16 -0.04 2.34 2.62 1c0gS1 GLU 104 HG3 0.14 0.02 -0.23 -0.04 2.34 2.22 1c0gS1 SER 105 H 0.05 0.08 0.14 -0.55 8.46 8.17 1c0gS1 SER 105 HA 0.05 0.18 0.42 -0.75 4.49 4.38 1c0gS1 SER 105 HB2 0.03 -0.00 0.11 -0.04 3.95 4.04 1c0gS1 SER 105 HB3 0.04 0.14 0.13 -0.04 3.93 4.20 1c0gS1 ALA 106 H 0.02 0.20 0.16 -0.55 8.40 8.23 1c0gS1 ALA 106 HA -0.00 0.11 0.32 -0.75 4.34 4.02 1c0gS1 ALA 106 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1c0gS1 THR 107 H -0.03 0.05 -0.21 -0.55 8.28 7.55 1c0gS1 THR 107 HA -0.12 0.13 0.24 -0.75 4.39 3.88 1c0gS1 THR 107 HB -0.07 -0.09 0.00 -0.04 4.32 4.12 1c0gS1 THR 107 HG23 -0.04 0.03 -0.17 -0.04 1.22 0.99 1c0gS1 PHE 108 H -0.08 0.04 -0.29 -0.55 8.34 7.46 1c0gS1 PHE 108 HA -1.37 0.08 0.34 -0.75 4.62 2.92 1c0gS1 PHE 108 HB2 -0.27 -0.05 -0.00 -0.04 3.15 2.79 1c0gS1 PHE 108 HB3 -0.13 0.09 -0.04 -0.04 3.06 2.95 1c0gS1 PHE 108 HD2 -0.38 0.02 -0.18 -0.04 7.28 6.69 1c0gS1 PHE 108 HE2 -0.13 0.01 -0.14 -0.04 7.38 7.08 1c0gS1 PHE 108 HZ -0.31 -0.01 -0.15 -0.04 7.32 6.81 1c0gS1 LEU 109 H -0.01 0.46 -0.30 -0.55 8.37 7.98 1c0gS1 LEU 109 HA 0.02 -0.01 0.33 -0.75 4.35 3.93 1c0gS1 LEU 109 HB2 -0.00 0.08 0.06 -0.04 1.64 1.73 1c0gS1 LEU 109 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 1c0gS1 LEU 109 HG 0.16 -0.01 -0.18 -0.04 1.64 1.57 1c0gS1 LEU 109 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 1c0gS1 LEU 109 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1c0gS1 GLY 110 H -0.16 0.49 -0.35 -0.55 8.43 7.86 1c0gS1 GLY 110 HA2 -0.04 0.03 0.21 -0.51 4.01 3.69 1c0gS1 GLY 110 HA3 -0.08 0.02 0.23 -0.51 4.01 3.67 1c0gS1 TYR 111 H -0.36 0.49 -0.62 -0.55 8.29 7.24 1c0gS1 TYR 111 HA -0.30 0.05 0.29 -0.75 4.56 3.84 1c0gS1 TYR 111 HB2 -1.26 0.10 0.01 -0.04 3.06 1.87 1c0gS1 TYR 111 HB3 -0.77 -0.09 0.03 -0.04 2.98 2.11 1c0gS1 TYR 111 HD2 -0.38 -0.02 -0.10 -0.04 7.15 6.61 1c0gS1 TYR 111 HE2 -0.23 -0.04 -0.12 -0.04 6.85 6.43 1c0gS1 PHE 112 H -0.02 0.47 -0.48 -0.55 8.34 7.76 1c0gS1 PHE 112 HA -0.06 0.09 0.64 -0.75 4.62 4.53 1c0gS1 PHE 112 HB2 -0.12 0.04 0.15 -0.04 3.15 3.18 1c0gS1 PHE 112 HB3 -0.09 0.01 -0.13 -0.04 3.06 2.80 1c0gS1 PHE 112 HD2 -0.23 0.10 -0.10 -0.04 7.28 7.02 1c0gS1 PHE 112 HE2 -0.90 -0.03 -0.13 -0.04 7.38 6.28 1c0gS1 PHE 112 HZ -0.13 -0.04 -0.13 -0.04 7.32 6.98 1c0gS1 LYS 113 H -0.02 0.26 0.05 -0.55 8.42 8.16 1c0gS1 LYS 113 HA -0.01 0.10 0.33 -0.75 4.32 3.99 1c0gS1 LYS 113 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1c0gS1 LYS 113 HB3 -0.02 -0.00 0.05 -0.04 1.79 1.78 1c0gS1 LYS 113 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 1c0gS1 LYS 113 HG3 -0.05 0.07 -0.03 -0.04 1.46 1.42 1c0gS1 LYS 113 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.63 1c0gS1 LYS 113 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1c0gS1 LYS 113 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1c0gS1 LYS 113 HE3 -0.06 0.08 0.00 -0.04 2.99 2.98 1c0gS1 SER 114 H 0.03 0.05 -0.34 -0.55 8.46 7.65 1c0gS1 SER 114 HA -0.01 0.20 0.77 -0.75 4.49 4.69 1c0gS1 SER 114 HB2 -0.02 0.00 0.14 -0.04 3.95 4.02 1c0gS1 SER 114 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 1c0gS1 GLY 115 H 0.03 0.52 -0.51 -0.55 8.43 7.92 1c0gS1 GLY 115 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 1c0gS1 GLY 115 HA3 -0.05 0.09 0.41 -0.51 4.01 3.96 1c0gS1 LEU 116 H -0.10 0.06 0.16 -0.55 8.37 7.94 1c0gS1 LEU 116 HA -0.32 0.15 0.48 -0.75 4.35 3.90 1c0gS1 LEU 116 HB2 -0.42 -0.00 0.13 -0.04 1.64 1.31 1c0gS1 LEU 116 HB3 -0.24 -0.06 0.06 -0.04 1.64 1.36 1c0gS1 LEU 116 HG -0.42 0.06 -0.00 -0.04 1.64 1.24 1c0gS1 LEU 116 HD13 -0.46 -0.02 -0.11 -0.04 0.93 0.30 1c0gS1 LEU 116 HD23 -0.21 -0.01 -0.30 -0.04 0.89 0.34 1c0gS1 LYS 117 H -0.22 0.76 0.43 -0.55 8.42 8.84 1c0gS1 LYS 117 HA -0.25 0.11 0.88 -0.75 4.32 4.30 1c0gS1 LYS 117 HB2 -0.13 0.13 -0.16 -0.04 1.87 1.67 1c0gS1 LYS 117 HB3 -0.15 -0.03 0.02 -0.04 1.79 1.58 1c0gS1 LYS 117 HG2 -0.07 0.00 -0.33 -0.04 1.46 1.02 1c0gS1 LYS 117 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.34 1c0gS1 LYS 117 HD2 -0.07 0.03 -0.05 -0.04 1.69 1.56 1c0gS1 LYS 117 HD3 -0.09 -0.02 -0.10 -0.04 1.68 1.43 1c0gS1 LYS 117 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1c0gS1 LYS 117 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1c0gS1 TYR 118 H -0.12 0.17 0.20 -0.55 8.29 7.99 1c0gS1 TYR 118 HA 0.01 0.28 0.98 -0.75 4.56 5.08 1c0gS1 TYR 118 HB2 0.06 -0.01 0.07 -0.04 3.06 3.15 1c0gS1 TYR 118 HB3 0.15 -0.03 0.00 -0.04 2.98 3.06 1c0gS1 TYR 118 HD2 0.06 0.07 -0.10 -0.04 7.15 7.14 1c0gS1 TYR 118 HE2 0.14 0.02 -0.05 -0.04 6.85 6.92 1c0gS1 LYS 119 H 0.12 0.63 0.35 -0.55 8.42 8.98 1c0gS1 LYS 119 HA 0.08 0.17 0.91 -0.75 4.32 4.73 1c0gS1 LYS 119 HB2 -0.01 0.04 0.02 -0.04 1.87 1.89 1c0gS1 LYS 119 HB3 -0.07 0.06 -0.14 -0.04 1.79 1.59 1c0gS1 LYS 119 HG2 -0.28 0.04 -0.33 -0.04 1.46 0.85 1c0gS1 LYS 119 HG3 -0.52 -0.05 -0.20 -0.04 1.46 0.65 1c0gS1 LYS 119 HD2 -0.50 0.01 -0.13 -0.04 1.69 1.04 1c0gS1 LYS 119 HD3 -0.30 0.03 -0.17 -0.04 1.68 1.20 1c0gS1 LYS 119 HE2 -0.53 0.07 -0.35 -0.04 2.99 2.13 1c0gS1 LYS 119 HE3 -1.72 -0.12 -0.25 -0.04 2.99 0.86 1c0gS1 LYS 120 H 0.13 0.15 0.15 -0.55 8.42 8.30 1c0gS1 LYS 120 HA 0.19 -0.02 0.52 -0.75 4.32 4.25 1c0gS1 LYS 120 HB2 0.12 0.04 0.09 -0.04 1.87 2.08 1c0gS1 LYS 120 HB3 0.11 -0.00 0.11 -0.04 1.79 1.96 1c0gS1 LYS 120 HG2 0.10 0.00 0.07 -0.04 1.46 1.60 1c0gS1 LYS 120 HG3 0.08 0.05 0.04 -0.04 1.46 1.59 1c0gS1 LYS 120 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 1c0gS1 LYS 120 HD3 0.12 -0.06 -0.08 -0.04 1.68 1.62 1c0gS1 LYS 120 HE2 0.09 0.03 -0.03 -0.04 2.99 3.04 1c0gS1 LYS 120 HE3 0.06 0.03 0.00 -0.04 2.99 3.05 1c0gS1 GLY 121 H 0.14 0.07 0.17 -0.55 8.43 8.26 1c0gS1 GLY 121 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 1c0gS1 GLY 121 HA3 0.07 0.21 0.66 -0.51 4.01 4.45 1c0gS1 GLY 122 H -0.35 0.25 0.17 -0.55 8.43 7.95 1c0gS1 GLY 122 HA2 -1.22 0.04 0.29 -0.51 4.01 2.60 1c0gS1 GLY 122 HA3 -0.25 0.13 0.55 -0.51 4.01 3.93 1c0gS1 VAL 123 H -0.17 0.10 0.11 -0.55 8.24 7.73 1c0gS1 VAL 123 HA -0.12 0.09 0.60 -0.75 4.13 3.95 1c0gS1 VAL 123 HB -0.09 -0.00 0.10 -0.04 2.12 2.09 1c0gS1 VAL 123 HG13 -0.07 -0.01 0.11 -0.04 0.97 0.95 1c0gS1 VAL 123 HG23 -0.05 0.05 0.04 -0.04 0.95 0.94 1c0gS1 ALA 124 H -0.06 0.10 0.17 -0.55 8.40 8.06 1c0gS1 ALA 124 HA -0.05 0.06 0.36 -0.75 4.34 3.97 1c0gS1 ALA 124 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 1c0gS1 SER 125 H -0.04 0.10 0.20 -0.55 8.46 8.17 1c0gS1 SER 125 HA -0.16 -0.05 0.54 -0.75 4.49 4.07 1c0gS1 SER 125 HB2 -0.01 0.04 0.21 -0.04 3.95 4.14 1c0gS1 SER 125 HB3 0.02 0.12 0.15 -0.04 3.93 4.18 1c0gS1 GLY 126 H -0.48 -0.01 0.15 -0.55 8.43 7.55 1c0gS1 GLY 126 HA2 -0.12 0.25 0.63 -0.51 4.01 4.27 1c0gS1 GLY 126 HA3 -0.56 -0.06 0.29 -0.51 4.01 3.17 1c0gS1 PHE 127 H -0.10 -0.12 -0.30 -0.55 8.34 7.27 1c0gS1 PHE 127 HA 0.20 0.14 0.13 -0.75 4.62 4.34 1c0gS1 PHE 127 HB2 0.01 -0.04 0.04 -0.04 3.15 3.12 1c0gS1 PHE 127 HB3 0.05 0.10 0.05 -0.04 3.06 3.22 1c0gS1 PHE 127 HD2 0.11 0.05 0.02 -0.04 7.28 7.41 1c0gS1 PHE 127 HE2 0.08 -0.01 0.01 -0.04 7.38 7.42 1c0gS1 PHE 127 HZ 0.06 0.06 -0.07 -0.04 7.32 7.33