============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 26.321 28.606 32.629 -99.200 -91.000 PHE 29 1.000 38.407 20.071 26.363 -99.200 -91.000 PHE 37 1.000 42.448 20.917 36.265 -99.200 -91.000 PHE 43 1.000 37.720 30.902 46.255 -99.200 -91.000 HIS 51 0.900 43.146 18.186 40.277 -99.200 -91.000 PHE 55 1.000 46.236 19.415 35.305 -99.200 -91.000 PHE 79 1.000 28.066 36.391 39.725 -99.200 -91.000 TRP 84 1.040 39.759 28.246 43.438 -99.200 -91.000 TRP6 84 1.020 39.642 26.278 42.155 -99.200 -91.000 HIS 88 0.900 44.678 29.366 43.745 -99.200 -91.000 PHE 104 1.000 32.078 16.285 32.343 -99.200 -91.000 PHE 120 1.000 32.596 19.855 49.004 -99.200 -91.000 PHE 128 1.000 36.980 14.890 35.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4oG1 ALA 1 HA -0.04 -0.07 0.16 -0.75 4.34 3.65 1h4oG1 ALA 1 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.29 1h4oG1 PRO 2 HA -0.09 0.30 0.40 -0.51 4.44 4.54 1h4oG1 PRO 2 HB2 -0.05 -0.00 0.00 -0.04 2.28 2.19 1h4oG1 PRO 2 HB3 -0.05 0.05 0.12 -0.04 2.02 2.09 1h4oG1 PRO 2 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.98 1h4oG1 PRO 2 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 1h4oG1 PRO 2 HD2 -0.04 0.04 0.12 -0.04 3.68 3.77 1h4oG1 PRO 2 HD3 -0.04 0.07 0.14 -0.04 3.65 3.78 1h4oG1 ILE 3 H -0.13 0.36 0.28 -0.55 8.25 8.21 1h4oG1 ILE 3 HA -0.09 0.06 0.47 -0.75 4.18 3.86 1h4oG1 ILE 3 HB -0.19 0.03 0.16 -0.04 1.89 1.84 1h4oG1 ILE 3 HG12 -0.09 0.00 -0.13 -0.04 1.49 1.23 1h4oG1 ILE 3 HG13 -0.09 0.02 0.04 -0.04 1.21 1.13 1h4oG1 ILE 3 HG23 -0.19 -0.00 -0.07 -0.04 0.93 0.62 1h4oG1 ILE 3 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.58 1h4oG1 LYS 4 H -0.06 0.20 0.18 -0.55 8.42 8.19 1h4oG1 LYS 4 HA -0.04 0.10 0.66 -0.75 4.32 4.29 1h4oG1 LYS 4 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.81 1h4oG1 LYS 4 HB3 -0.03 0.13 -0.24 -0.04 1.79 1.61 1h4oG1 LYS 4 HG2 -0.04 -0.04 -0.04 -0.04 1.46 1.30 1h4oG1 LYS 4 HG3 -0.02 0.18 -0.28 -0.04 1.46 1.30 1h4oG1 LYS 4 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1h4oG1 LYS 4 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1h4oG1 LYS 4 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.90 1h4oG1 LYS 4 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1h4oG1 VAL 5 H -0.02 0.10 0.07 -0.55 8.24 7.85 1h4oG1 VAL 5 HA -0.01 0.07 0.29 -0.75 4.13 3.73 1h4oG1 VAL 5 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 1h4oG1 VAL 5 HG13 0.00 0.03 -0.08 -0.04 0.97 0.89 1h4oG1 VAL 5 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.72 1h4oG1 GLY 6 H -0.01 0.79 0.36 -0.55 8.43 9.02 1h4oG1 GLY 6 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.85 1h4oG1 GLY 6 HA3 -0.01 0.11 0.72 -0.51 4.01 4.32 1h4oG1 ASP 7 H -0.03 0.50 -0.13 -0.55 8.40 8.19 1h4oG1 ASP 7 HA -0.02 0.08 0.65 -0.75 4.63 4.58 1h4oG1 ASP 7 HB2 -0.05 0.01 0.08 -0.04 2.71 2.71 1h4oG1 ASP 7 HB3 -0.05 0.10 0.03 -0.04 2.70 2.74 1h4oG1 ALA 8 H -0.03 0.11 0.17 -0.55 8.40 8.11 1h4oG1 ALA 8 HA -0.01 0.21 0.70 -0.75 4.34 4.48 1h4oG1 ALA 8 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1h4oG1 ILE 9 H -0.02 0.68 0.28 -0.55 8.25 8.64 1h4oG1 ILE 9 HA -0.00 0.07 0.51 -0.75 4.18 4.00 1h4oG1 ILE 9 HB -0.03 -0.01 0.07 -0.04 1.89 1.89 1h4oG1 ILE 9 HG12 -0.10 0.09 -0.12 -0.04 1.49 1.32 1h4oG1 ILE 9 HG13 -0.31 -0.05 -0.16 -0.04 1.21 0.65 1h4oG1 ILE 9 HG23 0.03 -0.00 -0.33 -0.04 0.93 0.59 1h4oG1 ILE 9 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 1h4oG1 PRO 10 HA -0.01 0.10 0.35 -0.51 4.44 4.37 1h4oG1 PRO 10 HB2 -0.01 -0.07 -0.18 -0.04 2.28 1.98 1h4oG1 PRO 10 HB3 -0.07 0.15 0.04 -0.04 2.02 2.10 1h4oG1 PRO 10 HG2 0.13 -0.13 0.03 -0.04 2.03 2.02 1h4oG1 PRO 10 HG3 -0.25 0.10 -0.01 -0.04 2.03 1.84 1h4oG1 PRO 10 HD2 0.09 0.03 0.17 -0.04 3.68 3.92 1h4oG1 PRO 10 HD3 -0.09 0.29 0.17 -0.04 3.65 3.98 1h4oG1 ALA 11 H 0.01 0.21 0.07 -0.55 8.40 8.13 1h4oG1 ALA 11 HA 0.03 -0.10 0.35 -0.75 4.34 3.87 1h4oG1 ALA 11 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1h4oG1 VAL 12 H 0.06 0.55 -0.01 -0.55 8.24 8.30 1h4oG1 VAL 12 HA 0.01 0.14 0.50 -0.75 4.13 4.03 1h4oG1 VAL 12 HB 0.13 -0.00 -0.02 -0.04 2.12 2.19 1h4oG1 VAL 12 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 1h4oG1 VAL 12 HG23 0.07 0.02 -0.23 -0.04 0.95 0.77 1h4oG1 GLU 13 H -0.03 0.16 0.19 -0.55 8.60 8.37 1h4oG1 GLU 13 HA -0.14 0.16 0.71 -0.75 4.29 4.27 1h4oG1 GLU 13 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 1h4oG1 GLU 13 HB3 -0.12 -0.04 0.18 -0.04 1.99 1.98 1h4oG1 GLU 13 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.20 1h4oG1 GLU 13 HG3 -0.31 0.09 -0.06 -0.04 2.34 2.01 1h4oG1 VAL 14 H -0.28 0.77 0.43 -0.55 8.24 8.62 1h4oG1 VAL 14 HA -0.43 0.15 1.03 -0.75 4.13 4.13 1h4oG1 VAL 14 HB -0.09 0.03 0.10 -0.04 2.12 2.12 1h4oG1 VAL 14 HG13 -0.06 -0.04 -0.29 -0.04 0.97 0.54 1h4oG1 VAL 14 HG23 -0.12 0.03 -0.11 -0.04 0.95 0.70 1h4oG1 PHE 15 H -0.00 0.43 0.42 -0.55 8.34 8.63 1h4oG1 PHE 15 HA -0.04 0.34 1.19 -0.75 4.62 5.37 1h4oG1 PHE 15 HB2 -0.06 -0.17 0.05 -0.04 3.15 2.93 1h4oG1 PHE 15 HB3 -0.07 0.11 0.04 -0.04 3.06 3.10 1h4oG1 PHE 15 HD2 -0.04 0.11 -0.06 -0.04 7.28 7.25 1h4oG1 PHE 15 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 1h4oG1 PHE 15 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1h4oG1 GLU 16 H 0.10 0.69 0.33 -0.55 8.60 9.18 1h4oG1 GLU 16 HA 0.03 0.16 1.04 -0.75 4.29 4.76 1h4oG1 GLU 16 HB2 -0.02 -0.01 -0.20 -0.04 2.09 1.82 1h4oG1 GLU 16 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 1h4oG1 GLU 16 HG2 -0.00 -0.04 -0.20 -0.04 2.34 2.05 1h4oG1 GLU 16 HG3 -0.01 0.23 0.11 -0.04 2.34 2.62 1h4oG1 GLY 17 H 0.03 0.17 0.11 -0.55 8.43 8.19 1h4oG1 GLY 17 HA2 0.04 -0.03 0.46 -0.51 4.01 3.97 1h4oG1 GLY 17 HA3 0.02 0.13 0.50 -0.51 4.01 4.15 1h4oG1 GLU 18 H -0.03 0.62 -0.28 -0.55 8.60 8.36 1h4oG1 GLU 18 HA -0.35 0.06 0.30 -0.75 4.29 3.55 1h4oG1 GLU 18 HB2 -0.16 -0.04 0.08 -0.04 2.09 1.93 1h4oG1 GLU 18 HB3 0.00 0.15 0.01 -0.04 1.99 2.11 1h4oG1 GLU 18 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 1h4oG1 GLU 18 HG3 -0.04 -0.14 -0.12 -0.04 2.34 2.00 1h4oG1 PRO 19 HA -0.40 0.05 0.31 -0.51 4.44 3.88 1h4oG1 PRO 19 HB2 -0.28 0.11 0.04 -0.04 2.28 2.11 1h4oG1 PRO 19 HB3 -0.42 0.04 0.12 -0.04 2.02 1.72 1h4oG1 PRO 19 HG2 -0.67 0.13 0.09 -0.04 2.03 1.53 1h4oG1 PRO 19 HG3 -0.73 -0.17 0.10 -0.04 2.03 1.19 1h4oG1 PRO 19 HD2 -0.66 0.18 0.16 -0.04 3.68 3.33 1h4oG1 PRO 19 HD3 -1.56 0.11 0.15 -0.04 3.65 2.31 1h4oG1 GLY 20 H -0.12 0.05 -0.37 -0.55 8.43 7.45 1h4oG1 GLY 20 HA2 -0.01 0.10 0.34 -0.51 4.01 3.94 1h4oG1 GLY 20 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 1h4oG1 ASN 21 H 0.04 0.46 -0.32 -0.55 8.53 8.17 1h4oG1 ASN 21 HA 0.04 0.17 0.99 -0.75 4.76 5.21 1h4oG1 ASN 21 HB2 0.03 0.16 0.38 -0.04 2.88 3.41 1h4oG1 ASN 21 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 1h4oG1 ASN 21 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1h4oG1 ASN 21 HD22 0.01 0.20 0.19 -0.04 7.74 8.09 1h4oG1 LYS 22 H 0.05 0.18 0.14 -0.55 8.42 8.24 1h4oG1 LYS 22 HA -0.10 0.22 0.77 -0.75 4.32 4.46 1h4oG1 LYS 22 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.90 1h4oG1 LYS 22 HB3 -0.10 -0.02 -0.05 -0.04 1.79 1.59 1h4oG1 LYS 22 HG2 0.20 0.04 -0.06 -0.04 1.46 1.61 1h4oG1 LYS 22 HG3 0.14 0.03 -0.07 -0.04 1.46 1.52 1h4oG1 LYS 22 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1h4oG1 LYS 22 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.72 1h4oG1 LYS 22 HE2 0.08 0.02 -0.00 -0.04 2.99 3.04 1h4oG1 LYS 22 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 1h4oG1 VAL 23 H -0.25 0.84 0.33 -0.55 8.24 8.60 1h4oG1 VAL 23 HA -0.07 0.17 0.79 -0.75 4.13 4.27 1h4oG1 VAL 23 HB -0.11 -0.08 -0.14 -0.04 2.12 1.75 1h4oG1 VAL 23 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.51 1h4oG1 VAL 23 HG23 -0.05 0.02 -0.27 -0.04 0.95 0.60 1h4oG1 ASN 24 H -0.05 0.21 0.06 -0.55 8.53 8.21 1h4oG1 ASN 24 HA -0.06 0.24 0.85 -0.75 4.76 5.04 1h4oG1 ASN 24 HB2 -0.03 0.07 0.02 -0.04 2.88 2.89 1h4oG1 ASN 24 HB3 -0.02 -0.01 0.13 -0.04 2.79 2.85 1h4oG1 ASN 24 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 1h4oG1 ASN 24 HD22 -0.02 0.04 -0.07 -0.04 7.74 7.65 1h4oG1 LEU 25 H -0.00 0.72 0.19 -0.55 8.37 8.73 1h4oG1 LEU 25 HA 0.09 0.04 0.21 -0.75 4.35 3.94 1h4oG1 LEU 25 HB2 0.04 0.09 0.20 -0.04 1.64 1.94 1h4oG1 LEU 25 HB3 0.07 0.12 -0.10 -0.04 1.64 1.69 1h4oG1 LEU 25 HG -0.05 -0.03 -0.07 -0.04 1.64 1.45 1h4oG1 LEU 25 HD13 -0.12 -0.00 -0.09 -0.04 0.93 0.67 1h4oG1 LEU 25 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.80 1h4oG1 ALA 26 H 0.04 0.04 -0.20 -0.55 8.40 7.74 1h4oG1 ALA 26 HA 0.08 0.15 0.25 -0.75 4.34 4.07 1h4oG1 ALA 26 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 1h4oG1 GLU 27 H 0.03 0.04 -0.37 -0.55 8.60 7.76 1h4oG1 GLU 27 HA 0.02 0.08 0.37 -0.75 4.29 4.01 1h4oG1 GLU 27 HB2 0.00 -0.07 0.04 -0.04 2.09 2.02 1h4oG1 GLU 27 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 1h4oG1 GLU 27 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1h4oG1 GLU 27 HG3 -0.01 0.07 -0.09 -0.04 2.34 2.26 1h4oG1 LEU 28 H 0.05 0.32 -0.31 -0.55 8.37 7.88 1h4oG1 LEU 28 HA -0.10 0.05 0.26 -0.75 4.35 3.81 1h4oG1 LEU 28 HB2 -0.06 -0.06 -0.06 -0.04 1.64 1.43 1h4oG1 LEU 28 HB3 0.06 0.09 -0.01 -0.04 1.64 1.74 1h4oG1 LEU 28 HG -0.61 0.05 -0.25 -0.04 1.64 0.79 1h4oG1 LEU 28 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1h4oG1 LEU 28 HD23 -0.07 -0.02 -0.18 -0.04 0.89 0.58 1h4oG1 PHE 29 H 0.24 0.26 -0.45 -0.55 8.34 7.85 1h4oG1 PHE 29 HA -0.01 0.19 0.59 -0.75 4.62 4.63 1h4oG1 PHE 29 HB2 -0.00 0.09 -0.04 -0.04 3.15 3.16 1h4oG1 PHE 29 HB3 0.00 -0.16 -0.03 -0.04 3.06 2.83 1h4oG1 PHE 29 HD2 -0.01 0.14 -0.12 -0.04 7.28 7.24 1h4oG1 PHE 29 HE2 -0.05 -0.07 -0.30 -0.04 7.38 6.92 1h4oG1 PHE 29 HZ -0.07 0.04 -0.23 -0.04 7.32 7.01 1h4oG1 LYS 30 H 0.05 0.34 -0.37 -0.55 8.42 7.89 1h4oG1 LYS 30 HA 0.06 -0.06 0.34 -0.75 4.32 3.91 1h4oG1 LYS 30 HB2 0.04 0.04 0.08 -0.04 1.87 1.99 1h4oG1 LYS 30 HB3 0.01 0.13 0.11 -0.04 1.79 2.01 1h4oG1 LYS 30 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 1h4oG1 LYS 30 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1h4oG1 LYS 30 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1h4oG1 LYS 30 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1h4oG1 LYS 30 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1h4oG1 LYS 30 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1h4oG1 GLY 31 H 0.03 0.09 0.23 -0.55 8.43 8.24 1h4oG1 GLY 31 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 1h4oG1 GLY 31 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 1h4oG1 LYS 32 H 0.04 0.28 -0.33 -0.55 8.42 7.86 1h4oG1 LYS 32 HA 0.02 0.15 0.65 -0.75 4.32 4.38 1h4oG1 LYS 32 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.94 1h4oG1 LYS 32 HB3 -0.01 0.08 -0.04 -0.04 1.79 1.77 1h4oG1 LYS 32 HG2 -0.02 0.09 -0.44 -0.04 1.46 1.06 1h4oG1 LYS 32 HG3 -0.04 -0.07 -0.30 -0.04 1.46 1.01 1h4oG1 LYS 32 HD2 -0.15 0.04 -0.12 -0.04 1.69 1.43 1h4oG1 LYS 32 HD3 -0.07 -0.03 -0.12 -0.04 1.68 1.42 1h4oG1 LYS 32 HE2 -0.04 -0.02 -0.14 -0.04 2.99 2.75 1h4oG1 LYS 32 HE3 -0.06 0.13 -0.12 -0.04 2.99 2.91 1h4oG1 LYS 33 H 0.03 0.25 0.27 -0.55 8.42 8.41 1h4oG1 LYS 33 HA 0.08 0.19 1.13 -0.75 4.32 4.97 1h4oG1 LYS 33 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 1h4oG1 LYS 33 HB3 0.04 0.21 0.21 -0.04 1.79 2.21 1h4oG1 LYS 33 HG2 0.07 0.01 -0.08 -0.04 1.46 1.42 1h4oG1 LYS 33 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 1h4oG1 LYS 33 HD2 0.04 0.07 -0.12 -0.04 1.69 1.64 1h4oG1 LYS 33 HD3 0.05 -0.05 -0.24 -0.04 1.68 1.39 1h4oG1 LYS 33 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 1h4oG1 LYS 33 HE3 0.03 -0.09 -0.00 -0.04 2.99 2.89 1h4oG1 GLY 34 H 0.18 0.79 0.45 -0.55 8.43 9.30 1h4oG1 GLY 34 HA2 0.11 0.10 1.01 -0.51 4.01 4.72 1h4oG1 GLY 34 HA3 0.27 -0.00 0.29 -0.51 4.01 4.06 1h4oG1 VAL 35 H 0.20 0.65 0.46 -0.55 8.24 9.00 1h4oG1 VAL 35 HA 0.14 0.34 1.09 -0.75 4.13 4.95 1h4oG1 VAL 35 HB 0.11 -0.05 0.19 -0.04 2.12 2.32 1h4oG1 VAL 35 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 1h4oG1 VAL 35 HG23 0.15 -0.00 -0.11 -0.04 0.95 0.95 1h4oG1 LEU 36 H 0.06 0.52 0.26 -0.55 8.37 8.67 1h4oG1 LEU 36 HA 0.01 0.25 0.96 -0.75 4.35 4.82 1h4oG1 LEU 36 HB2 -0.30 0.00 -0.12 -0.04 1.64 1.18 1h4oG1 LEU 36 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1h4oG1 LEU 36 HG 0.01 -0.01 -0.35 -0.04 1.64 1.26 1h4oG1 LEU 36 HD13 -0.14 0.04 -0.10 -0.04 0.93 0.68 1h4oG1 LEU 36 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.36 1h4oG1 PHE 37 H -0.44 0.69 0.41 -0.55 8.34 8.45 1h4oG1 PHE 37 HA -0.57 0.19 0.87 -0.75 4.62 4.35 1h4oG1 PHE 37 HB2 -0.36 0.21 0.31 -0.04 3.15 3.28 1h4oG1 PHE 37 HB3 -0.53 -0.05 0.06 -0.04 3.06 2.51 1h4oG1 PHE 37 HD2 -0.89 0.03 -0.19 -0.04 7.28 6.18 1h4oG1 PHE 37 HE2 -0.43 -0.03 -0.22 -0.04 7.38 6.65 1h4oG1 PHE 37 HZ -0.22 -0.00 -0.11 -0.04 7.32 6.96 1h4oG1 GLY 38 H -1.05 0.56 0.37 -0.55 8.43 7.77 1h4oG1 GLY 38 HA2 -0.41 0.20 1.11 -0.51 4.01 4.40 1h4oG1 GLY 38 HA3 -0.62 0.04 0.37 -0.51 4.01 3.30 1h4oG1 VAL 39 H -0.10 0.59 0.32 -0.55 8.24 8.50 1h4oG1 VAL 39 HA 0.14 0.20 0.86 -0.75 4.13 4.58 1h4oG1 VAL 39 HB 0.12 -0.10 0.04 -0.04 2.12 2.14 1h4oG1 VAL 39 HG13 0.30 0.01 -0.18 -0.04 0.97 1.06 1h4oG1 VAL 39 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 1h4oG1 PRO 40 HA -0.16 0.08 0.62 -0.51 4.44 4.47 1h4oG1 PRO 40 HB2 -0.03 -0.06 0.09 -0.04 2.28 2.23 1h4oG1 PRO 40 HB3 -0.14 -0.00 0.11 -0.04 2.02 1.95 1h4oG1 PRO 40 HG2 0.07 -0.02 0.16 -0.04 2.03 2.20 1h4oG1 PRO 40 HG3 0.03 0.26 0.14 -0.04 2.03 2.42 1h4oG1 PRO 40 HD2 0.08 -0.01 0.24 -0.04 3.68 3.95 1h4oG1 PRO 40 HD3 0.09 0.18 0.12 -0.04 3.65 4.00 1h4oG1 GLY 41 H -0.13 0.09 -0.16 -0.55 8.43 7.68 1h4oG1 GLY 41 HA2 -0.28 0.04 0.41 -0.51 4.01 3.67 1h4oG1 GLY 41 HA3 -0.24 0.14 0.27 -0.51 4.01 3.66 1h4oG1 ALA 42 H -0.43 0.12 -0.00 -0.55 8.40 7.54 1h4oG1 ALA 42 HA -2.88 0.04 0.39 -0.75 4.34 1.15 1h4oG1 ALA 42 HB3 -0.58 0.02 -0.04 -0.04 1.41 0.77 1h4oG1 PHE 43 H -2.54 0.13 0.11 -0.55 8.34 5.49 1h4oG1 PHE 43 HA 0.07 0.05 0.29 -0.75 4.62 4.27 1h4oG1 PHE 43 HB2 -0.16 0.20 -0.23 -0.04 3.15 2.93 1h4oG1 PHE 43 HB3 -0.00 0.01 0.11 -0.04 3.06 3.14 1h4oG1 PHE 43 HD2 0.04 0.01 -0.15 -0.04 7.28 7.14 1h4oG1 PHE 43 HE2 0.18 0.05 -0.03 -0.04 7.38 7.54 1h4oG1 PHE 43 HZ 0.20 -0.00 -0.25 -0.04 7.32 7.23 1h4oG1 THR 44 H -0.16 0.32 -0.48 -0.55 8.28 7.40 1h4oG1 THR 44 HA 0.10 0.23 0.71 -0.75 4.39 4.68 1h4oG1 THR 44 HB 0.13 0.01 0.11 -0.04 4.32 4.53 1h4oG1 THR 44 HG23 0.18 0.06 -0.13 -0.04 1.22 1.28 1h4oG1 PRO 45 HA 0.13 0.14 0.33 -0.51 4.44 4.53 1h4oG1 PRO 45 HB2 0.07 -0.04 0.12 -0.04 2.28 2.39 1h4oG1 PRO 45 HB3 0.07 0.08 0.07 -0.04 2.02 2.20 1h4oG1 PRO 45 HG2 0.05 0.07 0.10 -0.04 2.03 2.21 1h4oG1 PRO 45 HG3 0.08 0.12 0.09 -0.04 2.03 2.28 1h4oG1 PRO 45 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 1h4oG1 PRO 45 HD3 0.08 0.22 0.26 -0.04 3.65 4.17 1h4oG1 GLY 46 H 0.09 0.18 -0.00 -0.55 8.43 8.16 1h4oG1 GLY 46 HA2 0.07 0.10 0.39 -0.51 4.01 4.07 1h4oG1 GLY 46 HA3 0.08 0.12 0.32 -0.51 4.01 4.03 1h4oG1 CYS 47 H 0.14 0.10 -0.24 -0.55 8.50 7.96 1h4oG1 CYS 47 HA 0.30 0.00 0.43 -0.75 4.58 4.56 1h4oG1 CYS 47 HB2 0.14 0.16 0.04 -0.04 2.97 3.27 1h4oG1 CYS 47 HB3 0.36 -0.02 -0.02 -0.04 2.97 3.25 1h4oG1 SER 48 H 0.23 0.47 -0.28 -0.55 8.46 8.33 1h4oG1 SER 48 HA 0.05 0.05 0.47 -0.75 4.49 4.31 1h4oG1 SER 48 HB2 0.25 0.07 -0.06 -0.04 3.95 4.17 1h4oG1 SER 48 HB3 0.36 0.02 -0.06 -0.04 3.93 4.20 1h4oG1 LYS 49 H 0.10 0.44 0.00 -0.55 8.42 8.41 1h4oG1 LYS 49 HA 0.06 0.18 0.69 -0.75 4.32 4.51 1h4oG1 LYS 49 HB2 0.07 0.03 0.09 -0.04 1.87 2.02 1h4oG1 LYS 49 HB3 0.06 -0.02 0.05 -0.04 1.79 1.84 1h4oG1 LYS 49 HG2 0.13 -0.03 -0.05 -0.04 1.46 1.47 1h4oG1 LYS 49 HG3 0.09 -0.05 -0.01 -0.04 1.46 1.45 1h4oG1 LYS 49 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.72 1h4oG1 LYS 49 HD3 0.13 0.11 -0.06 -0.04 1.68 1.82 1h4oG1 LYS 49 HE2 0.15 -0.04 -0.07 -0.04 2.99 2.99 1h4oG1 LYS 49 HE3 0.13 -0.00 -0.04 -0.04 2.99 3.04 1h4oG1 THR 50 H 0.07 0.23 -0.06 -0.55 8.28 7.96 1h4oG1 THR 50 HA 0.01 0.24 1.00 -0.75 4.39 4.89 1h4oG1 THR 50 HB 0.05 0.05 0.20 -0.04 4.32 4.57 1h4oG1 THR 50 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1h4oG1 HIS 51 H 0.17 0.47 0.18 -0.55 8.41 8.68 1h4oG1 HIS 51 HA -0.02 -0.02 0.23 -0.75 4.63 4.07 1h4oG1 HIS 51 HB2 0.08 -0.02 0.05 -0.04 3.26 3.33 1h4oG1 HIS 51 HB3 0.17 0.01 0.16 -0.04 3.20 3.50 1h4oG1 HIS 51 HD2 0.01 -0.13 -0.02 -0.04 6.97 6.78 1h4oG1 HIS 51 HE1 0.09 0.16 0.07 -0.04 7.75 8.02 1h4oG1 LEU 52 H 0.13 0.61 0.12 -0.55 8.37 8.69 1h4oG1 LEU 52 HA 0.11 0.00 0.40 -0.75 4.35 4.10 1h4oG1 LEU 52 HB2 -0.15 -0.09 0.04 -0.04 1.64 1.39 1h4oG1 LEU 52 HB3 -0.39 0.16 0.12 -0.04 1.64 1.49 1h4oG1 LEU 52 HG -0.32 0.07 -0.32 -0.04 1.64 1.03 1h4oG1 LEU 52 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.68 1h4oG1 LEU 52 HD23 -1.46 -0.01 -0.11 -0.04 0.89 -0.74 1h4oG1 PRO 53 HA -0.06 0.07 0.37 -0.51 4.44 4.31 1h4oG1 PRO 53 HB2 -0.03 0.07 -0.14 -0.04 2.28 2.13 1h4oG1 PRO 53 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1h4oG1 PRO 53 HG2 -0.04 0.05 -0.65 -0.04 2.03 1.34 1h4oG1 PRO 53 HG3 -0.17 0.20 -0.03 -0.04 2.03 2.00 1h4oG1 PRO 53 HD2 -0.04 -0.10 -0.84 -0.04 3.68 2.66 1h4oG1 PRO 53 HD3 -0.27 0.14 -0.05 -0.04 3.65 3.42 1h4oG1 GLY 54 H -0.06 0.50 -0.41 -0.55 8.43 7.91 1h4oG1 GLY 54 HA2 -0.13 0.02 0.43 -0.51 4.01 3.82 1h4oG1 GLY 54 HA3 -0.21 0.00 0.33 -0.51 4.01 3.62 1h4oG1 PHE 55 H -0.06 0.42 -0.12 -0.55 8.34 8.03 1h4oG1 PHE 55 HA -0.12 0.01 0.41 -0.75 4.62 4.17 1h4oG1 PHE 55 HB2 -0.30 0.09 0.08 -0.04 3.15 2.99 1h4oG1 PHE 55 HB3 -0.03 0.02 -0.08 -0.04 3.06 2.93 1h4oG1 PHE 55 HD2 -0.60 0.14 -0.01 -0.04 7.28 6.76 1h4oG1 PHE 55 HE2 -0.24 0.06 -0.05 -0.04 7.38 7.11 1h4oG1 PHE 55 HZ -0.11 0.07 -0.23 -0.04 7.32 7.01 1h4oG1 VAL 56 H 0.03 0.47 -0.14 -0.55 8.24 8.04 1h4oG1 VAL 56 HA 0.03 0.05 0.48 -0.75 4.13 3.94 1h4oG1 VAL 56 HB -0.02 0.03 0.10 -0.04 2.12 2.18 1h4oG1 VAL 56 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.82 1h4oG1 VAL 56 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.80 1h4oG1 GLU 57 H -0.04 0.73 -0.07 -0.55 8.60 8.68 1h4oG1 GLU 57 HA -0.02 0.03 0.36 -0.75 4.29 3.90 1h4oG1 GLU 57 HB2 -0.04 0.08 0.13 -0.04 2.09 2.23 1h4oG1 GLU 57 HB3 -0.06 0.03 0.10 -0.04 1.99 2.01 1h4oG1 GLU 57 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 1h4oG1 GLU 57 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.20 1h4oG1 GLN 58 H -0.07 0.53 -0.27 -0.55 8.47 8.11 1h4oG1 GLN 58 HA -0.04 0.04 0.62 -0.75 4.36 4.22 1h4oG1 GLN 58 HB2 -0.16 0.11 0.06 -0.04 2.15 2.12 1h4oG1 GLN 58 HB3 -0.08 -0.10 0.09 -0.04 2.02 1.88 1h4oG1 GLN 58 HG2 -0.14 0.11 0.02 -0.04 2.40 2.35 1h4oG1 GLN 58 HG3 -0.20 -0.13 -0.08 -0.04 2.39 1.94 1h4oG1 GLN 58 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.81 1h4oG1 GLN 58 HE22 -0.08 0.01 -0.08 -0.04 7.69 7.50 1h4oG1 ALA 59 H -0.00 0.48 -0.60 -0.55 8.40 7.73 1h4oG1 ALA 59 HA 0.04 0.06 0.35 -0.75 4.34 4.04 1h4oG1 ALA 59 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1h4oG1 GLU 60 H -0.00 0.20 -0.12 -0.55 8.60 8.12 1h4oG1 GLU 60 HA 0.00 0.10 0.49 -0.75 4.29 4.13 1h4oG1 GLU 60 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1h4oG1 GLU 60 HB3 -0.00 0.00 -0.00 -0.04 1.99 1.95 1h4oG1 GLU 60 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1h4oG1 GLU 60 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1h4oG1 ALA 61 H -0.01 0.12 -0.20 -0.55 8.40 7.76 1h4oG1 ALA 61 HA -0.00 0.04 0.47 -0.75 4.34 4.10 1h4oG1 ALA 61 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1h4oG1 LEU 62 H 0.02 0.58 -0.24 -0.55 8.37 8.18 1h4oG1 LEU 62 HA 0.03 0.03 0.47 -0.75 4.35 4.13 1h4oG1 LEU 62 HB2 0.06 0.18 0.11 -0.04 1.64 1.95 1h4oG1 LEU 62 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.57 1h4oG1 LEU 62 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 1h4oG1 LEU 62 HD13 0.22 -0.01 -0.10 -0.04 0.93 0.99 1h4oG1 LEU 62 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 1h4oG1 LYS 63 H 0.02 0.55 0.02 -0.55 8.42 8.45 1h4oG1 LYS 63 HA 0.02 0.27 0.48 -0.75 4.32 4.32 1h4oG1 LYS 63 HB2 0.01 0.04 0.23 -0.04 1.87 2.11 1h4oG1 LYS 63 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 1h4oG1 LYS 63 HG2 0.01 0.16 0.12 -0.04 1.46 1.70 1h4oG1 LYS 63 HG3 0.01 0.15 0.13 -0.04 1.46 1.71 1h4oG1 LYS 63 HD2 0.00 -0.08 -0.00 -0.04 1.69 1.56 1h4oG1 LYS 63 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 1h4oG1 LYS 63 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1h4oG1 LYS 63 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1h4oG1 ALA 64 H 0.01 0.52 -0.32 -0.55 8.40 8.06 1h4oG1 ALA 64 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1h4oG1 ALA 64 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1h4oG1 LYS 65 H 0.02 0.38 -0.57 -0.55 8.42 7.69 1h4oG1 LYS 65 HA 0.01 0.15 0.94 -0.75 4.32 4.67 1h4oG1 LYS 65 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 1h4oG1 LYS 65 HB3 0.02 -0.03 0.21 -0.04 1.79 1.96 1h4oG1 LYS 65 HG2 0.01 0.20 0.04 -0.04 1.46 1.67 1h4oG1 LYS 65 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 1h4oG1 LYS 65 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 1h4oG1 LYS 65 HD3 0.01 0.02 -0.15 -0.04 1.68 1.52 1h4oG1 LYS 65 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 1h4oG1 LYS 65 HE3 0.01 0.10 0.03 -0.04 2.99 3.09 1h4oG1 GLY 66 H 0.01 0.70 -0.20 -0.55 8.43 8.40 1h4oG1 GLY 66 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1h4oG1 GLY 66 HA3 0.02 0.04 0.55 -0.51 4.01 4.11 1h4oG1 VAL 67 H 0.03 0.41 -0.15 -0.55 8.24 7.98 1h4oG1 VAL 67 HA 0.04 0.10 0.49 -0.75 4.13 4.01 1h4oG1 VAL 67 HB 0.05 -0.05 -0.26 -0.04 2.12 1.81 1h4oG1 VAL 67 HG13 0.07 -0.05 -0.21 -0.04 0.97 0.74 1h4oG1 VAL 67 HG23 0.07 0.01 -0.15 -0.04 0.95 0.83 1h4oG1 GLN 68 H 0.01 0.68 0.42 -0.55 8.47 9.04 1h4oG1 GLN 68 HA -0.01 0.15 0.81 -0.75 4.36 4.56 1h4oG1 GLN 68 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 1h4oG1 GLN 68 HB3 -0.03 -0.05 0.12 -0.04 2.02 2.02 1h4oG1 GLN 68 HG2 -0.00 0.00 -0.11 -0.04 2.40 2.24 1h4oG1 GLN 68 HG3 0.00 0.20 0.10 -0.04 2.39 2.66 1h4oG1 GLN 68 HE21 0.00 -0.00 0.10 -0.04 6.97 7.03 1h4oG1 GLN 68 HE22 0.01 0.05 0.14 -0.04 7.69 7.84 1h4oG1 VAL 69 H -0.03 0.24 0.15 -0.55 8.24 8.05 1h4oG1 VAL 69 HA -0.09 0.12 0.49 -0.75 4.13 3.89 1h4oG1 VAL 69 HB -0.19 0.14 -0.12 -0.04 2.12 1.91 1h4oG1 VAL 69 HG13 -0.49 0.02 -0.14 -0.04 0.97 0.32 1h4oG1 VAL 69 HG23 -0.28 -0.01 -0.13 -0.04 0.95 0.48 1h4oG1 VAL 70 H -0.06 0.29 0.09 -0.55 8.24 8.01 1h4oG1 VAL 70 HA 0.05 0.24 0.97 -0.75 4.13 4.63 1h4oG1 VAL 70 HB 0.04 0.17 0.21 -0.04 2.12 2.50 1h4oG1 VAL 70 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.91 1h4oG1 VAL 70 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.82 1h4oG1 ALA 71 H 0.02 0.68 0.35 -0.55 8.40 8.90 1h4oG1 ALA 71 HA -0.16 0.18 0.98 -0.75 4.34 4.58 1h4oG1 ALA 71 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.28 1h4oG1 CYS 72 H -0.34 0.79 0.33 -0.55 8.50 8.73 1h4oG1 CYS 72 HA -1.31 0.27 0.91 -0.75 4.58 3.69 1h4oG1 CYS 72 HB2 -1.26 0.02 -0.08 -0.04 2.97 1.61 1h4oG1 CYS 72 HB3 -0.39 -0.03 0.11 -0.04 2.97 2.62 1h4oG1 LEU 73 H -0.47 0.77 0.42 -0.55 8.37 8.55 1h4oG1 LEU 73 HA -0.16 0.30 1.10 -0.75 4.35 4.83 1h4oG1 LEU 73 HB2 -0.26 0.07 0.11 -0.04 1.64 1.52 1h4oG1 LEU 73 HB3 -0.14 -0.08 -0.07 -0.04 1.64 1.31 1h4oG1 LEU 73 HG -0.26 0.03 -0.16 -0.04 1.64 1.20 1h4oG1 LEU 73 HD13 -0.74 -0.01 -0.14 -0.04 0.93 0.00 1h4oG1 LEU 73 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.57 1h4oG1 SER 74 H -0.06 0.55 0.36 -0.55 8.46 8.77 1h4oG1 SER 74 HA -0.07 0.21 0.42 -0.75 4.49 4.30 1h4oG1 SER 74 HB2 -0.14 0.06 -0.06 -0.04 3.95 3.76 1h4oG1 SER 74 HB3 -0.08 0.04 -0.13 -0.04 3.93 3.72 1h4oG1 VAL 75 H -0.08 0.27 0.13 -0.55 8.24 8.01 1h4oG1 VAL 75 HA -0.00 0.21 0.69 -0.75 4.13 4.27 1h4oG1 VAL 75 HB -0.08 0.01 0.28 -0.04 2.12 2.29 1h4oG1 VAL 75 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.91 1h4oG1 VAL 75 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1h4oG1 ASN 76 H -0.00 0.34 0.08 -0.55 8.53 8.41 1h4oG1 ASN 76 HA -0.01 0.19 0.61 -0.75 4.76 4.80 1h4oG1 ASN 76 HB2 -0.02 -0.04 -0.18 -0.04 2.88 2.60 1h4oG1 ASN 76 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 1h4oG1 ASN 76 HD21 -0.06 0.09 0.05 -0.04 7.03 7.07 1h4oG1 ASN 76 HD22 -0.00 -0.04 0.11 -0.04 7.74 7.78 1h4oG1 ASP 77 H 0.03 0.18 0.14 -0.55 8.40 8.21 1h4oG1 ASP 77 HA -0.02 0.19 0.80 -0.75 4.63 4.85 1h4oG1 ASP 77 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 1h4oG1 ASP 77 HB3 0.03 0.15 0.14 -0.04 2.70 2.98 1h4oG1 ALA 78 H -0.14 0.22 0.09 -0.55 8.40 8.02 1h4oG1 ALA 78 HA 0.02 0.08 0.09 -0.75 4.34 3.78 1h4oG1 ALA 78 HB3 -0.12 0.02 -0.32 -0.04 1.41 0.95 1h4oG1 PHE 79 H -0.05 0.05 -0.22 -0.55 8.34 7.57 1h4oG1 PHE 79 HA 0.05 0.24 0.54 -0.75 4.62 4.69 1h4oG1 PHE 79 HB2 0.02 -0.07 0.08 -0.04 3.15 3.14 1h4oG1 PHE 79 HB3 0.03 0.09 0.02 -0.04 3.06 3.16 1h4oG1 PHE 79 HD2 0.01 0.03 0.07 -0.04 7.28 7.35 1h4oG1 PHE 79 HE2 -0.01 0.04 0.04 -0.04 7.38 7.41 1h4oG1 PHE 79 HZ -0.01 0.04 0.04 -0.04 7.32 7.34 1h4oG1 VAL 80 H 0.21 0.05 -0.21 -0.55 8.24 7.73 1h4oG1 VAL 80 HA 0.28 0.11 0.43 -0.75 4.13 4.20 1h4oG1 VAL 80 HB 0.12 0.09 0.10 -0.04 2.12 2.39 1h4oG1 VAL 80 HG13 0.24 0.01 -0.16 -0.04 0.97 1.01 1h4oG1 VAL 80 HG23 0.11 0.01 0.02 -0.04 0.95 1.04 1h4oG1 THR 81 H 0.13 0.40 -0.15 -0.55 8.28 8.10 1h4oG1 THR 81 HA 0.25 0.02 0.31 -0.75 4.39 4.22 1h4oG1 THR 81 HB 0.15 0.01 -0.16 -0.04 4.32 4.28 1h4oG1 THR 81 HG23 0.06 0.04 -0.21 -0.04 1.22 1.08 1h4oG1 GLY 82 H 0.13 0.50 -0.31 -0.55 8.43 8.20 1h4oG1 GLY 82 HA2 0.08 -0.02 0.46 -0.51 4.01 4.02 1h4oG1 GLY 82 HA3 0.10 0.23 0.42 -0.51 4.01 4.25 1h4oG1 GLU 83 H 0.22 0.46 -0.12 -0.55 8.60 8.62 1h4oG1 GLU 83 HA 0.16 0.03 0.49 -0.75 4.29 4.22 1h4oG1 GLU 83 HB2 0.36 0.07 0.16 -0.04 2.09 2.63 1h4oG1 GLU 83 HB3 0.32 -0.02 0.02 -0.04 1.99 2.27 1h4oG1 GLU 83 HG2 0.18 0.09 0.11 -0.04 2.34 2.68 1h4oG1 GLU 83 HG3 0.15 -0.04 0.03 -0.04 2.34 2.43 1h4oG1 TRP 84 H 0.35 0.55 -0.18 -0.55 7.97 8.15 1h4oG1 TRP 84 HA -0.46 0.05 0.45 -0.75 4.62 3.91 1h4oG1 TRP 84 HB2 -0.62 0.05 0.07 -0.04 3.23 2.69 1h4oG1 TRP 84 HB3 -0.19 0.08 0.12 -0.04 3.23 3.19 1h4oG1 TRP 84 HD1 -1.20 0.10 0.05 -0.04 7.22 6.13 1h4oG1 TRP 84 HE1 -0.14 0.12 0.00 -0.04 10.20 10.14 1h4oG1 TRP 84 HE3 -0.12 0.05 -0.08 -0.04 7.59 7.40 1h4oG1 TRP 84 HZ2 -0.12 0.01 -0.49 -0.04 7.44 6.80 1h4oG1 TRP 84 HZ3 -0.12 0.03 -0.18 -0.04 7.13 6.81 1h4oG1 TRP 84 HH2 -0.05 0.01 -0.16 -0.04 7.19 6.95 1h4oG1 GLY 85 H 0.09 0.58 -0.11 -0.55 8.43 8.44 1h4oG1 GLY 85 HA2 -0.28 0.05 0.35 -0.51 4.01 3.61 1h4oG1 GLY 85 HA3 -0.08 0.04 0.31 -0.51 4.01 3.78 1h4oG1 ARG 86 H 0.02 0.51 -0.13 -0.55 8.46 8.30 1h4oG1 ARG 86 HA -0.03 -0.06 0.50 -0.75 4.34 3.99 1h4oG1 ARG 86 HB2 0.05 0.14 0.21 -0.04 1.90 2.26 1h4oG1 ARG 86 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1h4oG1 ARG 86 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 1h4oG1 ARG 86 HG3 0.02 0.01 0.11 -0.04 1.67 1.77 1h4oG1 ARG 86 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1h4oG1 ARG 86 HD3 0.04 -0.02 0.02 -0.04 3.22 3.21 1h4oG1 ALA 87 H -0.03 0.46 -0.25 -0.55 8.40 8.04 1h4oG1 ALA 87 HA -0.10 0.03 0.45 -0.75 4.34 3.96 1h4oG1 ALA 87 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 1h4oG1 HIS 88 H -0.18 0.30 -0.55 -0.55 8.41 7.44 1h4oG1 HIS 88 HA -0.11 0.17 0.81 -0.75 4.63 4.75 1h4oG1 HIS 88 HB2 -0.45 -0.01 0.04 -0.04 3.26 2.81 1h4oG1 HIS 88 HB3 -0.24 -0.05 0.09 -0.04 3.20 2.96 1h4oG1 HIS 88 HD2 -0.96 0.16 -0.03 -0.04 6.97 6.10 1h4oG1 HIS 88 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 1h4oG1 LYS 89 H -0.08 0.34 -0.16 -0.55 8.42 7.96 1h4oG1 LYS 89 HA -0.04 -0.03 0.36 -0.75 4.32 3.86 1h4oG1 LYS 89 HB2 -0.02 0.15 -0.12 -0.04 1.87 1.84 1h4oG1 LYS 89 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 1h4oG1 LYS 89 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1h4oG1 LYS 89 HG3 -0.05 0.01 -0.26 -0.04 1.46 1.13 1h4oG1 LYS 89 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 1h4oG1 LYS 89 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1h4oG1 LYS 89 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1h4oG1 LYS 89 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1h4oG1 ALA 90 H -0.06 0.35 -0.06 -0.55 8.40 8.08 1h4oG1 ALA 90 HA -0.04 0.20 0.38 -0.75 4.34 4.13 1h4oG1 ALA 90 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.30 1h4oG1 GLU 91 H -0.03 0.04 -0.25 -0.55 8.60 7.81 1h4oG1 GLU 91 HA -0.03 -0.04 0.30 -0.75 4.29 3.77 1h4oG1 GLU 91 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1h4oG1 GLU 91 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 1h4oG1 GLU 91 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 1h4oG1 GLU 91 HG3 -0.01 0.08 -0.35 -0.04 2.34 2.02 1h4oG1 GLY 92 H -0.02 0.07 0.15 -0.55 8.43 8.07 1h4oG1 GLY 92 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1h4oG1 GLY 92 HA3 -0.02 0.09 0.55 -0.51 4.01 4.13 1h4oG1 LYS 93 H -0.02 0.53 -0.13 -0.55 8.42 8.24 1h4oG1 LYS 93 HA -0.00 0.17 0.96 -0.75 4.32 4.69 1h4oG1 LYS 93 HB2 -0.01 0.07 0.05 -0.04 1.87 1.93 1h4oG1 LYS 93 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1h4oG1 LYS 93 HG2 -0.00 -0.06 -0.04 -0.04 1.46 1.32 1h4oG1 LYS 93 HG3 -0.01 -0.01 -0.43 -0.04 1.46 0.97 1h4oG1 LYS 93 HD2 -0.01 0.16 -0.03 -0.04 1.69 1.77 1h4oG1 LYS 93 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1h4oG1 LYS 93 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1h4oG1 LYS 93 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 1h4oG1 VAL 94 H -0.03 0.53 0.23 -0.55 8.24 8.43 1h4oG1 VAL 94 HA -0.01 0.30 0.78 -0.75 4.13 4.45 1h4oG1 VAL 94 HB -0.02 -0.07 -0.02 -0.04 2.12 1.97 1h4oG1 VAL 94 HG13 -0.05 -0.03 -0.35 -0.04 0.97 0.49 1h4oG1 VAL 94 HG23 0.13 0.01 -0.36 -0.04 0.95 0.69 1h4oG1 ARG 95 H -0.08 0.71 0.33 -0.55 8.46 8.87 1h4oG1 ARG 95 HA -0.06 0.05 0.75 -0.75 4.34 4.32 1h4oG1 ARG 95 HB2 -0.10 -0.07 0.10 -0.04 1.90 1.78 1h4oG1 ARG 95 HB3 -0.08 -0.00 -0.03 -0.04 1.80 1.65 1h4oG1 ARG 95 HG2 -0.07 -0.04 -0.05 -0.04 1.67 1.46 1h4oG1 ARG 95 HG3 -0.11 0.04 -0.03 -0.04 1.67 1.52 1h4oG1 ARG 95 HD2 -0.06 -0.03 -0.08 -0.04 3.22 3.00 1h4oG1 ARG 95 HD3 -0.09 0.07 -0.06 -0.04 3.22 3.10 1h4oG1 LEU 96 H -0.05 0.15 0.14 -0.55 8.37 8.06 1h4oG1 LEU 96 HA -0.09 0.18 0.80 -0.75 4.35 4.48 1h4oG1 LEU 96 HB2 -0.00 -0.05 0.14 -0.04 1.64 1.69 1h4oG1 LEU 96 HB3 0.06 -0.07 -0.09 -0.04 1.64 1.50 1h4oG1 LEU 96 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1h4oG1 LEU 96 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 1h4oG1 LEU 96 HD23 -0.12 -0.01 -0.19 -0.04 0.89 0.53 1h4oG1 LEU 97 H -0.09 0.91 0.38 -0.55 8.37 9.02 1h4oG1 LEU 97 HA -0.02 0.32 1.09 -0.75 4.35 4.98 1h4oG1 LEU 97 HB2 -0.11 -0.00 0.06 -0.04 1.64 1.54 1h4oG1 LEU 97 HB3 -0.07 -0.06 -0.06 -0.04 1.64 1.41 1h4oG1 LEU 97 HG -0.10 0.05 -0.30 -0.04 1.64 1.25 1h4oG1 LEU 97 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.63 1h4oG1 LEU 97 HD23 -0.06 0.03 -0.31 -0.04 0.89 0.51 1h4oG1 ALA 98 H 0.05 0.79 0.40 -0.55 8.40 9.09 1h4oG1 ALA 98 HA 0.03 0.19 0.87 -0.75 4.34 4.67 1h4oG1 ALA 98 HB3 0.09 0.03 -0.11 -0.04 1.41 1.38 1h4oG1 ASP 99 H 0.04 0.62 0.30 -0.55 8.40 8.81 1h4oG1 ASP 99 HA 0.12 0.18 0.88 -0.75 4.63 5.06 1h4oG1 ASP 99 HB2 0.02 0.09 -0.10 -0.04 2.71 2.68 1h4oG1 ASP 99 HB3 0.04 0.06 0.08 -0.04 2.70 2.84 1h4oG1 PRO 100 HA 0.03 0.03 0.19 -0.51 4.44 4.18 1h4oG1 PRO 100 HB2 0.01 0.09 -0.08 -0.04 2.28 2.26 1h4oG1 PRO 100 HB3 0.00 -0.06 -0.15 -0.04 2.02 1.78 1h4oG1 PRO 100 HG2 0.06 0.06 0.07 -0.04 2.03 2.17 1h4oG1 PRO 100 HG3 -0.08 -0.02 0.07 -0.04 2.03 1.96 1h4oG1 PRO 100 HD2 0.32 0.17 0.18 -0.04 3.68 4.31 1h4oG1 PRO 100 HD3 0.17 0.12 -0.21 -0.04 3.65 3.69 1h4oG1 THR 101 H 0.08 0.06 -0.21 -0.55 8.28 7.66 1h4oG1 THR 101 HA 0.03 0.25 0.72 -0.75 4.39 4.64 1h4oG1 THR 101 HB 0.04 0.08 0.13 -0.04 4.32 4.52 1h4oG1 THR 101 HG23 0.05 0.01 -0.02 -0.04 1.22 1.21 1h4oG1 GLY 102 H 0.05 0.39 -0.29 -0.55 8.43 8.04 1h4oG1 GLY 102 HA2 0.06 -0.00 0.27 -0.51 4.01 3.83 1h4oG1 GLY 102 HA3 0.04 0.20 0.36 -0.51 4.01 4.09 1h4oG1 ALA 103 H 0.07 0.03 -0.22 -0.55 8.40 7.73 1h4oG1 ALA 103 HA 0.03 0.17 0.24 -0.75 4.34 4.02 1h4oG1 ALA 103 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1h4oG1 PHE 104 H 0.18 0.04 -0.21 -0.55 8.34 7.80 1h4oG1 PHE 104 HA -0.02 0.12 0.30 -0.75 4.62 4.26 1h4oG1 PHE 104 HB2 -0.00 -0.00 -0.02 -0.04 3.15 3.08 1h4oG1 PHE 104 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.94 1h4oG1 PHE 104 HD2 0.01 -0.04 -0.19 -0.04 7.28 7.02 1h4oG1 PHE 104 HE2 -0.16 0.05 -0.13 -0.04 7.38 7.09 1h4oG1 PHE 104 HZ -0.16 0.05 -0.14 -0.04 7.32 7.03 1h4oG1 GLY 105 H 0.18 0.04 -0.26 -0.55 8.43 7.84 1h4oG1 GLY 105 HA2 -0.04 0.03 0.29 -0.51 4.01 3.77 1h4oG1 GLY 105 HA3 0.06 0.09 0.12 -0.51 4.01 3.77 1h4oG1 LYS 106 H -0.01 0.54 -0.21 -0.55 8.42 8.18 1h4oG1 LYS 106 HA -0.04 0.02 0.44 -0.75 4.32 3.99 1h4oG1 LYS 106 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 1h4oG1 LYS 106 HB3 -0.02 -0.00 -0.02 -0.04 1.79 1.70 1h4oG1 LYS 106 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1h4oG1 LYS 106 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1h4oG1 LYS 106 HD2 0.01 -0.06 -0.20 -0.04 1.69 1.40 1h4oG1 LYS 106 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1h4oG1 LYS 106 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 1h4oG1 LYS 106 HE3 0.02 0.05 0.03 -0.04 2.99 3.04 1h4oG1 GLU 107 H -0.13 0.38 -0.25 -0.55 8.60 8.07 1h4oG1 GLU 107 HA -0.09 0.09 0.44 -0.75 4.29 3.97 1h4oG1 GLU 107 HB2 -0.21 0.06 0.13 -0.04 2.09 2.03 1h4oG1 GLU 107 HB3 -0.17 -0.00 -0.06 -0.04 1.99 1.71 1h4oG1 GLU 107 HG2 -0.06 0.00 -0.00 -0.04 2.34 2.24 1h4oG1 GLU 107 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1h4oG1 THR 108 H -0.28 0.17 -0.28 -0.55 8.28 7.35 1h4oG1 THR 108 HA -0.21 0.34 0.93 -0.75 4.39 4.69 1h4oG1 THR 108 HB -0.35 -0.08 0.10 -0.04 4.32 3.95 1h4oG1 THR 108 HG23 -0.75 0.00 -0.09 -0.04 1.22 0.34 1h4oG1 ASP 109 H -0.13 0.27 -0.15 -0.55 8.40 7.84 1h4oG1 ASP 109 HA -0.06 -0.00 0.32 -0.75 4.63 4.13 1h4oG1 ASP 109 HB2 -0.07 0.12 -0.33 -0.04 2.71 2.39 1h4oG1 ASP 109 HB3 -0.07 0.09 0.14 -0.04 2.70 2.81 1h4oG1 LEU 110 H -0.10 0.29 0.01 -0.55 8.37 8.03 1h4oG1 LEU 110 HA -0.03 0.27 0.81 -0.75 4.35 4.65 1h4oG1 LEU 110 HB2 -0.07 -0.08 -0.04 -0.04 1.64 1.40 1h4oG1 LEU 110 HB3 0.03 -0.06 0.09 -0.04 1.64 1.66 1h4oG1 LEU 110 HG -0.21 0.15 -0.35 -0.04 1.64 1.19 1h4oG1 LEU 110 HD13 -0.60 -0.02 -0.14 -0.04 0.93 0.13 1h4oG1 LEU 110 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 1h4oG1 LEU 111 H -0.01 0.15 -0.17 -0.55 8.37 7.80 1h4oG1 LEU 111 HA 0.04 0.05 0.67 -0.75 4.35 4.36 1h4oG1 LEU 111 HB2 0.01 0.01 -0.05 -0.04 1.64 1.57 1h4oG1 LEU 111 HB3 0.02 0.14 -0.08 -0.04 1.64 1.68 1h4oG1 LEU 111 HG 0.01 -0.19 -0.35 -0.04 1.64 1.06 1h4oG1 LEU 111 HD13 0.01 0.03 -0.06 -0.04 0.93 0.86 1h4oG1 LEU 111 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1h4oG1 LEU 112 H 0.03 0.70 0.22 -0.55 8.37 8.77 1h4oG1 LEU 112 HA 0.04 0.06 0.54 -0.75 4.35 4.23 1h4oG1 LEU 112 HB2 0.05 -0.03 0.04 -0.04 1.64 1.65 1h4oG1 LEU 112 HB3 0.06 -0.15 0.09 -0.04 1.64 1.60 1h4oG1 LEU 112 HG 0.04 0.07 -0.36 -0.04 1.64 1.35 1h4oG1 LEU 112 HD13 0.05 -0.04 -0.09 -0.04 0.93 0.82 1h4oG1 LEU 112 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1h4oG1 ASP 113 H 0.04 0.02 0.10 -0.55 8.40 8.01 1h4oG1 ASP 113 HA 0.02 0.21 0.49 -0.75 4.63 4.60 1h4oG1 ASP 113 HB2 0.02 -0.05 0.19 -0.04 2.71 2.83 1h4oG1 ASP 113 HB3 0.02 0.13 0.10 -0.04 2.70 2.92 1h4oG1 ASP 114 H 0.02 0.19 0.12 -0.55 8.40 8.19 1h4oG1 ASP 114 HA 0.04 0.15 0.37 -0.75 4.63 4.44 1h4oG1 ASP 114 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 1h4oG1 ASP 114 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1h4oG1 SER 115 H 0.04 0.08 -0.41 -0.55 8.46 7.62 1h4oG1 SER 115 HA 0.02 0.09 0.18 -0.75 4.49 4.03 1h4oG1 SER 115 HB2 0.05 -0.02 0.00 -0.04 3.95 3.94 1h4oG1 SER 115 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90 1h4oG1 LEU 116 H 0.08 0.18 -0.26 -0.55 8.37 7.83 1h4oG1 LEU 116 HA 0.01 0.25 0.97 -0.75 4.35 4.83 1h4oG1 LEU 116 HB2 0.27 0.05 0.06 -0.04 1.64 1.98 1h4oG1 LEU 116 HB3 0.05 -0.02 0.19 -0.04 1.64 1.82 1h4oG1 LEU 116 HG 0.08 -0.08 -0.15 -0.04 1.64 1.45 1h4oG1 LEU 116 HD13 0.20 0.01 -0.01 -0.04 0.93 1.09 1h4oG1 LEU 116 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.82 1h4oG1 VAL 117 H 0.06 0.48 -0.29 -0.55 8.24 7.93 1h4oG1 VAL 117 HA 0.11 0.10 0.37 -0.75 4.13 3.95 1h4oG1 VAL 117 HB 0.04 0.14 0.06 -0.04 2.12 2.31 1h4oG1 VAL 117 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 1h4oG1 VAL 117 HG23 0.05 -0.04 -0.16 -0.04 0.95 0.77 1h4oG1 SER 118 H 0.01 0.18 -0.25 -0.55 8.46 7.85 1h4oG1 SER 118 HA 0.00 0.10 0.37 -0.75 4.49 4.20 1h4oG1 SER 118 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1h4oG1 SER 118 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1h4oG1 ILE 119 H -0.07 0.12 -0.47 -0.55 8.25 7.28 1h4oG1 ILE 119 HA -0.12 0.17 0.78 -0.75 4.18 4.26 1h4oG1 ILE 119 HB -0.37 0.03 0.14 -0.04 1.89 1.65 1h4oG1 ILE 119 HG12 -0.14 0.03 -0.01 -0.04 1.49 1.33 1h4oG1 ILE 119 HG13 -0.11 -0.07 -0.13 -0.04 1.21 0.85 1h4oG1 ILE 119 HG23 -0.59 -0.00 -0.14 -0.04 0.93 0.15 1h4oG1 ILE 119 HD13 -0.15 -0.01 0.01 -0.04 0.88 0.70 1h4oG1 PHE 120 H 0.00 0.49 0.17 -0.55 8.34 8.45 1h4oG1 PHE 120 HA -0.00 0.14 0.73 -0.75 4.62 4.74 1h4oG1 PHE 120 HB2 0.00 0.11 0.16 -0.04 3.15 3.38 1h4oG1 PHE 120 HB3 0.00 -0.01 0.03 -0.04 3.06 3.04 1h4oG1 PHE 120 HD2 -0.00 0.02 0.03 -0.04 7.28 7.28 1h4oG1 PHE 120 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 1h4oG1 PHE 120 HZ -0.00 -0.08 -0.06 -0.04 7.32 7.14 1h4oG1 GLY 121 H 0.10 0.48 0.04 -0.55 8.43 8.51 1h4oG1 GLY 121 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 1h4oG1 GLY 121 HA3 0.06 0.10 0.62 -0.51 4.01 4.29 1h4oG1 ASN 122 H 0.13 0.18 -0.20 -0.55 8.53 8.10 1h4oG1 ASN 122 HA 0.05 0.10 0.57 -0.75 4.76 4.73 1h4oG1 ASN 122 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 1h4oG1 ASN 122 HB3 0.03 0.12 -0.14 -0.04 2.79 2.76 1h4oG1 ASN 122 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1h4oG1 ASN 122 HD22 0.02 -0.00 -0.11 -0.04 7.74 7.61 1h4oG1 ARG 123 H 0.03 0.18 0.08 -0.55 8.46 8.20 1h4oG1 ARG 123 HA 0.05 0.05 0.67 -0.75 4.34 4.36 1h4oG1 ARG 123 HB2 0.02 -0.04 0.14 -0.04 1.90 1.98 1h4oG1 ARG 123 HB3 0.02 0.16 -0.03 -0.04 1.80 1.91 1h4oG1 ARG 123 HG2 0.04 0.07 -0.20 -0.04 1.67 1.53 1h4oG1 ARG 123 HG3 0.03 -0.10 -0.06 -0.04 1.67 1.50 1h4oG1 ARG 123 HD2 0.02 -0.09 -0.10 -0.04 3.22 3.01 1h4oG1 ARG 123 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 1h4oG1 ARG 124 H -0.03 0.11 0.16 -0.55 8.46 8.15 1h4oG1 ARG 124 HA -0.09 0.11 0.71 -0.75 4.34 4.31 1h4oG1 ARG 124 HB2 -0.30 -0.08 0.13 -0.04 1.90 1.61 1h4oG1 ARG 124 HB3 -0.33 0.12 0.35 -0.04 1.80 1.90 1h4oG1 ARG 124 HG2 -0.33 -0.02 -0.03 -0.04 1.67 1.25 1h4oG1 ARG 124 HG3 -1.50 0.01 0.09 -0.04 1.67 0.22 1h4oG1 ARG 124 HD2 -0.30 0.09 0.22 -0.04 3.22 3.19 1h4oG1 ARG 124 HD3 -0.15 -0.07 -0.14 -0.04 3.22 2.82 1h4oG1 LEU 125 H -0.05 0.08 0.20 -0.55 8.37 8.06 1h4oG1 LEU 125 HA 0.08 0.10 0.71 -0.75 4.35 4.49 1h4oG1 LEU 125 HB2 0.04 0.03 -0.04 -0.04 1.64 1.63 1h4oG1 LEU 125 HB3 0.21 0.30 -0.13 -0.04 1.64 1.98 1h4oG1 LEU 125 HG 0.09 -0.11 -0.02 -0.04 1.64 1.57 1h4oG1 LEU 125 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.81 1h4oG1 LEU 125 HD23 0.33 0.01 -0.13 -0.04 0.89 1.05 1h4oG1 LYS 126 H 0.11 0.70 0.29 -0.55 8.42 8.97 1h4oG1 LYS 126 HA 0.09 0.05 0.58 -0.75 4.32 4.28 1h4oG1 LYS 126 HB2 0.15 0.06 0.04 -0.04 1.87 2.07 1h4oG1 LYS 126 HB3 0.13 0.01 0.01 -0.04 1.79 1.89 1h4oG1 LYS 126 HG2 0.06 -0.11 -0.03 -0.04 1.46 1.34 1h4oG1 LYS 126 HG3 0.06 -0.04 -0.42 -0.04 1.46 1.02 1h4oG1 LYS 126 HD2 0.03 0.03 -0.18 -0.04 1.69 1.53 1h4oG1 LYS 126 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.60 1h4oG1 LYS 126 HE2 0.03 -0.11 -0.08 -0.04 2.99 2.80 1h4oG1 LYS 126 HE3 0.02 0.14 -0.14 -0.04 2.99 2.98 1h4oG1 ARG 127 H 0.10 0.64 0.32 -0.55 8.46 8.97 1h4oG1 ARG 127 HA 0.13 0.25 0.57 -0.75 4.34 4.53 1h4oG1 ARG 127 HB2 0.07 0.01 0.20 -0.04 1.90 2.13 1h4oG1 ARG 127 HB3 0.04 -0.19 0.05 -0.04 1.80 1.66 1h4oG1 ARG 127 HG2 0.01 0.02 -0.05 -0.04 1.67 1.62 1h4oG1 ARG 127 HG3 0.21 0.05 0.18 -0.04 1.67 2.08 1h4oG1 ARG 127 HD2 -0.22 -0.04 -0.02 -0.04 3.22 2.89 1h4oG1 ARG 127 HD3 -0.75 -0.09 -0.06 -0.04 3.22 2.28 1h4oG1 PHE 128 H -0.04 0.42 0.42 -0.55 8.34 8.59 1h4oG1 PHE 128 HA 0.11 0.13 0.83 -0.75 4.62 4.94 1h4oG1 PHE 128 HB2 0.08 0.10 0.08 -0.04 3.15 3.38 1h4oG1 PHE 128 HB3 0.09 0.00 -0.29 -0.04 3.06 2.82 1h4oG1 PHE 128 HD2 0.09 0.17 -0.30 -0.04 7.28 7.19 1h4oG1 PHE 128 HE2 0.06 -0.00 -0.24 -0.04 7.38 7.16 1h4oG1 PHE 128 HZ -0.18 -0.04 -0.27 -0.04 7.32 6.79 1h4oG1 SER 129 H 0.32 0.62 0.42 -0.55 8.46 9.28 1h4oG1 SER 129 HA 0.15 0.20 0.84 -0.75 4.49 4.92 1h4oG1 SER 129 HB2 0.19 -0.00 0.09 -0.04 3.95 4.18 1h4oG1 SER 129 HB3 0.25 0.18 0.09 -0.04 3.93 4.41 1h4oG1 MET 130 H 0.17 0.56 0.36 -0.55 8.47 9.01 1h4oG1 MET 130 HA 0.13 0.23 0.92 -0.75 4.52 5.03 1h4oG1 MET 130 HB2 0.08 -0.12 -0.04 -0.04 2.15 2.03 1h4oG1 MET 130 HB3 0.04 0.10 -0.04 -0.04 2.03 2.09 1h4oG1 MET 130 HG2 0.07 0.03 -0.02 -0.04 2.63 2.67 1h4oG1 MET 130 HG3 0.33 -0.09 -0.44 -0.04 2.56 2.32 1h4oG1 MET 130 HE3 -0.05 -0.01 -0.18 -0.04 2.10 1.82 1h4oG1 VAL 131 H 0.07 0.36 0.31 -0.55 8.24 8.42 1h4oG1 VAL 131 HA 0.08 0.27 1.00 -0.75 4.13 4.73 1h4oG1 VAL 131 HB 0.05 -0.14 0.16 -0.04 2.12 2.14 1h4oG1 VAL 131 HG13 0.06 0.03 -0.10 -0.04 0.97 0.92 1h4oG1 VAL 131 HG23 0.08 0.02 -0.11 -0.04 0.95 0.90 1h4oG1 VAL 132 H 0.09 0.83 0.33 -0.55 8.24 8.94 1h4oG1 VAL 132 HA -0.01 0.28 0.89 -0.75 4.13 4.54 1h4oG1 VAL 132 HB -0.01 -0.03 -0.06 -0.04 2.12 1.99 1h4oG1 VAL 132 HG13 -0.11 -0.02 -0.43 -0.04 0.97 0.36 1h4oG1 VAL 132 HG23 -0.29 0.00 -0.39 -0.04 0.95 0.23 1h4oG1 GLN 133 H 0.03 0.74 0.22 -0.55 8.47 8.92 1h4oG1 GLN 133 HA 0.07 0.21 1.10 -0.75 4.36 4.99 1h4oG1 GLN 133 HB2 0.04 -0.01 0.01 -0.04 2.15 2.14 1h4oG1 GLN 133 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1h4oG1 GLN 133 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.37 1h4oG1 GLN 133 HG3 0.04 0.02 0.03 -0.04 2.39 2.44 1h4oG1 GLN 133 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1h4oG1 GLN 133 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 1h4oG1 ASP 134 H 0.07 0.81 0.28 -0.55 8.40 9.02 1h4oG1 ASP 134 HA 0.06 -0.02 0.51 -0.75 4.63 4.43 1h4oG1 ASP 134 HB2 0.03 0.02 0.04 -0.04 2.71 2.77 1h4oG1 ASP 134 HB3 0.03 0.11 -0.07 -0.04 2.70 2.73 1h4oG1 GLY 135 H 0.11 0.19 -0.36 -0.55 8.43 7.83 1h4oG1 GLY 135 HA2 0.06 -0.03 0.17 -0.51 4.01 3.69 1h4oG1 GLY 135 HA3 0.04 0.09 0.39 -0.51 4.01 4.02 1h4oG1 ILE 136 H 0.02 0.62 -0.38 -0.55 8.25 7.96 1h4oG1 ILE 136 HA -0.01 0.23 0.82 -0.75 4.18 4.47 1h4oG1 ILE 136 HB 0.01 0.05 0.08 -0.04 1.89 1.99 1h4oG1 ILE 136 HG12 0.01 0.15 -0.08 -0.04 1.49 1.53 1h4oG1 ILE 136 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.10 1h4oG1 ILE 136 HG23 -0.00 0.02 -0.26 -0.04 0.93 0.65 1h4oG1 ILE 136 HD13 -0.00 0.01 -0.23 -0.04 0.88 0.62 1h4oG1 VAL 137 H -0.02 0.78 0.23 -0.55 8.24 8.68 1h4oG1 VAL 137 HA -0.02 0.12 0.60 -0.75 4.13 4.08 1h4oG1 VAL 137 HB -0.02 -0.04 0.16 -0.04 2.12 2.18 1h4oG1 VAL 137 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 1h4oG1 VAL 137 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.77 1h4oG1 LYS 138 H 0.01 0.68 0.46 -0.55 8.42 9.02 1h4oG1 LYS 138 HA 0.01 0.12 0.89 -0.75 4.32 4.58 1h4oG1 LYS 138 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 1h4oG1 LYS 138 HB3 0.02 0.01 0.06 -0.04 1.79 1.85 1h4oG1 LYS 138 HG2 0.02 0.10 -0.13 -0.04 1.46 1.40 1h4oG1 LYS 138 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.40 1h4oG1 LYS 138 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1h4oG1 LYS 138 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1h4oG1 LYS 138 HE2 0.01 0.01 -0.13 -0.04 2.99 2.83 1h4oG1 LYS 138 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1h4oG1 ALA 139 H 0.03 0.31 0.31 -0.55 8.40 8.50 1h4oG1 ALA 139 HA 0.03 0.15 0.63 -0.75 4.34 4.39 1h4oG1 ALA 139 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 1h4oG1 LEU 140 H 0.04 0.28 0.13 -0.55 8.37 8.27 1h4oG1 LEU 140 HA 0.07 0.24 0.95 -0.75 4.35 4.87 1h4oG1 LEU 140 HB2 0.00 -0.01 -0.22 -0.04 1.64 1.37 1h4oG1 LEU 140 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1h4oG1 LEU 140 HG 0.01 -0.06 -0.36 -0.04 1.64 1.19 1h4oG1 LEU 140 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.73 1h4oG1 LEU 140 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 1h4oG1 ASN 141 H 0.15 0.78 0.28 -0.55 8.53 9.19 1h4oG1 ASN 141 HA 0.07 0.16 0.91 -0.75 4.76 5.14 1h4oG1 ASN 141 HB2 0.14 -0.11 0.06 -0.04 2.88 2.92 1h4oG1 ASN 141 HB3 0.08 -0.09 -0.27 -0.04 2.79 2.47 1h4oG1 ASN 141 HD21 0.09 0.01 -0.26 -0.04 7.03 6.82 1h4oG1 ASN 141 HD22 0.13 -0.05 -0.18 -0.04 7.74 7.60 1h4oG1 VAL 142 H 0.07 0.25 0.06 -0.55 8.24 8.06 1h4oG1 VAL 142 HA 0.18 0.24 1.02 -0.75 4.13 4.81 1h4oG1 VAL 142 HB 0.05 -0.01 0.03 -0.04 2.12 2.14 1h4oG1 VAL 142 HG13 0.08 0.05 -0.10 -0.04 0.97 0.96 1h4oG1 VAL 142 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 1h4oG1 GLU 143 H 0.10 0.66 0.18 -0.55 8.60 9.00 1h4oG1 GLU 143 HA 0.03 -0.03 0.38 -0.75 4.29 3.92 1h4oG1 GLU 143 HB2 0.05 0.09 0.02 -0.04 2.09 2.22 1h4oG1 GLU 143 HB3 0.03 -0.29 -0.10 -0.04 1.99 1.59 1h4oG1 GLU 143 HG2 0.03 0.15 -0.10 -0.04 2.34 2.37 1h4oG1 GLU 143 HG3 -0.01 0.25 -0.18 -0.04 2.34 2.37 1h4oG1 PRO 144 HA 0.03 0.19 0.40 -0.51 4.44 4.54 1h4oG1 PRO 144 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 1h4oG1 PRO 144 HB3 0.02 0.09 0.13 -0.04 2.02 2.21 1h4oG1 PRO 144 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1h4oG1 PRO 144 HG3 0.02 0.14 0.14 -0.04 2.03 2.29 1h4oG1 PRO 144 HD2 0.02 -0.05 0.20 -0.04 3.68 3.81 1h4oG1 PRO 144 HD3 0.02 0.16 0.28 -0.04 3.65 4.08 1h4oG1 ASP 145 H 0.02 -0.04 -0.30 -0.55 8.40 7.54 1h4oG1 ASP 145 HA 0.02 0.34 0.94 -0.75 4.63 5.19 1h4oG1 ASP 145 HB2 0.02 0.07 0.17 -0.04 2.71 2.94 1h4oG1 ASP 145 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1h4oG1 GLY 146 H 0.04 0.39 -0.44 -0.55 8.43 7.88 1h4oG1 GLY 146 HA2 0.06 0.15 0.36 -0.51 4.01 4.08 1h4oG1 GLY 146 HA3 0.05 0.13 0.36 -0.51 4.01 4.05 1h4oG1 THR 147 H 0.04 0.08 -0.53 -0.55 8.28 7.32 1h4oG1 THR 147 HA 0.06 0.26 1.19 -0.75 4.39 5.15 1h4oG1 THR 147 HB 0.08 -0.04 0.15 -0.04 4.32 4.47 1h4oG1 THR 147 HG23 0.10 0.03 -0.12 -0.04 1.22 1.18 1h4oG1 GLY 148 H 0.02 -0.12 -0.05 -0.55 8.43 7.74 1h4oG1 GLY 148 HA2 0.01 0.15 0.32 -0.51 4.01 3.98 1h4oG1 GLY 148 HA3 0.01 -0.01 0.28 -0.51 4.01 3.77 1h4oG1 LEU 149 H -0.01 0.21 -0.01 -0.55 8.37 8.01 1h4oG1 LEU 149 HA -0.10 0.16 0.71 -0.75 4.35 4.36 1h4oG1 LEU 149 HB2 -0.02 0.02 0.18 -0.04 1.64 1.78 1h4oG1 LEU 149 HB3 -0.04 0.06 0.06 -0.04 1.64 1.67 1h4oG1 LEU 149 HG -0.01 -0.06 -0.23 -0.04 1.64 1.30 1h4oG1 LEU 149 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1h4oG1 LEU 149 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 1h4oG1 THR 150 H -0.05 0.06 -0.17 -0.55 8.28 7.57 1h4oG1 THR 150 HA -0.03 0.26 0.73 -0.75 4.39 4.61 1h4oG1 THR 150 HB -0.01 0.13 0.09 -0.04 4.32 4.49 1h4oG1 THR 150 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.94 1h4oG1 CYS 151 H 0.00 0.14 0.07 -0.55 8.50 8.15 1h4oG1 CYS 151 HA 0.01 0.15 0.22 -0.75 4.58 4.20 1h4oG1 CYS 151 HB2 0.03 0.10 0.03 -0.04 2.97 3.09 1h4oG1 CYS 151 HB3 0.02 0.01 0.07 -0.04 2.97 3.03 1h4oG1 SER 152 H -0.02 -0.11 -0.47 -0.55 8.46 7.33 1h4oG1 SER 152 HA 0.12 0.20 0.47 -0.75 4.49 4.53 1h4oG1 SER 152 HB2 0.14 0.09 -0.24 -0.04 3.95 3.91 1h4oG1 SER 152 HB3 0.08 0.03 -0.26 -0.04 3.93 3.74 1h4oG1 LEU 153 H -0.02 0.29 -0.36 -0.55 8.37 7.73 1h4oG1 LEU 153 HA 0.07 0.12 0.37 -0.75 4.35 4.15 1h4oG1 LEU 153 HB2 -0.07 0.05 -0.05 -0.04 1.64 1.52 1h4oG1 LEU 153 HB3 -0.12 -0.01 -0.00 -0.04 1.64 1.47 1h4oG1 LEU 153 HG -0.09 -0.04 -0.20 -0.04 1.64 1.28 1h4oG1 LEU 153 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 1h4oG1 LEU 153 HD23 -0.18 -0.00 -0.20 -0.04 0.89 0.47 1h4oG1 ALA 154 H -0.53 0.15 0.07 -0.55 8.40 7.54 1h4oG1 ALA 154 HA -0.91 0.07 0.19 -0.75 4.34 2.94 1h4oG1 ALA 154 HB3 -1.02 0.02 -0.11 -0.04 1.41 0.26 1h4oG1 PRO 155 HA -0.10 0.09 0.41 -0.51 4.44 4.33 1h4oG1 PRO 155 HB2 -0.07 0.02 -0.05 -0.04 2.28 2.15 1h4oG1 PRO 155 HB3 -0.06 0.06 0.03 -0.04 2.02 2.00 1h4oG1 PRO 155 HG2 -0.09 0.05 -0.01 -0.04 2.03 1.94 1h4oG1 PRO 155 HG3 -0.12 0.07 0.00 -0.04 2.03 1.95 1h4oG1 PRO 155 HD2 -0.14 0.05 -0.18 -0.04 3.68 3.36 1h4oG1 PRO 155 HD3 -0.24 0.06 0.05 -0.04 3.65 3.47 1h4oG1 ASN 156 H -0.06 0.24 -0.35 -0.55 8.53 7.82 1h4oG1 ASN 156 HA -0.01 0.03 0.33 -0.75 4.76 4.36 1h4oG1 ASN 156 HB2 -0.01 -0.08 -0.00 -0.04 2.88 2.75 1h4oG1 ASN 156 HB3 0.02 0.22 -0.03 -0.04 2.79 2.96 1h4oG1 ASN 156 HD21 0.03 -0.08 -0.03 -0.04 7.03 6.91 1h4oG1 ASN 156 HD22 0.04 0.51 0.07 -0.04 7.74 8.33 1h4oG1 ILE 157 H 0.02 0.32 -0.27 -0.55 8.25 7.77 1h4oG1 ILE 157 HA 0.08 0.03 0.26 -0.75 4.18 3.79 1h4oG1 ILE 157 HB 0.11 0.13 0.04 -0.04 1.89 2.13 1h4oG1 ILE 157 HG12 0.20 0.03 -0.17 -0.04 1.49 1.50 1h4oG1 ILE 157 HG13 0.40 -0.01 -0.15 -0.04 1.21 1.40 1h4oG1 ILE 157 HG23 0.16 0.00 -0.30 -0.04 0.93 0.75 1h4oG1 ILE 157 HD13 0.14 -0.01 -0.26 -0.04 0.88 0.71 1h4oG1 ILE 158 H -0.02 0.44 -0.23 -0.55 8.25 7.89 1h4oG1 ILE 158 HA 0.02 0.03 0.28 -0.75 4.18 3.76 1h4oG1 ILE 158 HB -0.03 0.20 0.14 -0.04 1.89 2.16 1h4oG1 ILE 158 HG12 -0.06 0.11 -0.03 -0.04 1.49 1.48 1h4oG1 ILE 158 HG13 -0.06 -0.08 -0.07 -0.04 1.21 0.95 1h4oG1 ILE 158 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 1h4oG1 ILE 158 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 1h4oG1 SER 159 H -0.00 0.36 -0.34 -0.55 8.46 7.93 1h4oG1 SER 159 HA 0.00 0.03 0.38 -0.75 4.49 4.15 1h4oG1 SER 159 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1h4oG1 SER 159 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1h4oG1 GLN 160 H 0.03 0.45 -0.50 -0.55 8.47 7.90 1h4oG1 GLN 160 HA 0.02 0.09 0.70 -0.75 4.36 4.42 1h4oG1 GLN 160 HB2 0.05 0.06 0.02 -0.04 2.15 2.23 1h4oG1 GLN 160 HB3 0.04 -0.07 0.10 -0.04 2.02 2.04 1h4oG1 GLN 160 HG2 0.03 -0.05 -0.04 -0.04 2.40 2.30 1h4oG1 GLN 160 HG3 0.03 0.12 -0.10 -0.04 2.39 2.40 1h4oG1 GLN 160 HE21 0.05 -0.05 -0.13 -0.04 6.97 6.79 1h4oG1 GLN 160 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1h4oG1 LEU 161 H 0.03 0.41 -0.33 -0.55 8.37 7.93 1h4oG1 LEU 161 HA 0.04 0.10 0.50 -0.75 4.35 4.23 1h4oG1 LEU 161 HB2 0.03 0.23 0.14 -0.04 1.64 2.00 1h4oG1 LEU 161 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 1h4oG1 LEU 161 HG 0.05 0.14 -0.15 -0.04 1.64 1.64 1h4oG1 LEU 161 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 1h4oG1 LEU 161 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85