============================================================================= 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 3 1.000 -68.921 41.226 13.366 -99.200 -91.000 PHE 18 1.000 -75.365 39.997 8.620 -99.200 -91.000 TYR 36 0.840 -54.773 41.908 3.810 -99.200 -91.000 HIS 40 0.900 -68.042 31.223 13.115 -99.200 -91.000 PHE 49 1.000 -77.585 42.110 25.810 -99.200 -91.000 HIS 62 0.900 -60.952 38.125 18.065 -99.200 -91.000 TYR 75 0.840 -63.607 49.329 13.750 -99.200 -91.000 TYR 95 0.840 -73.170 43.371 26.515 -99.200 -91.000 TYR 98 0.840 -65.242 46.802 19.000 -99.200 -91.000 TYR 99 0.840 -61.399 39.889 22.238 -99.200 -91.000 TRP 108 1.040 -53.132 33.861 6.301 -99.200 -91.000 TRP6 108 1.020 -51.421 34.773 4.931 -99.200 -91.000 PHE 113 1.000 -51.073 37.779 9.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oohA1 PRO 1 HA 0.01 0.07 0.40 -0.51 4.44 4.42 2oohA1 PRO 1 HB2 -0.01 -0.07 -0.11 -0.04 2.28 2.05 2oohA1 PRO 1 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 2oohA1 PRO 1 HG2 -0.01 -0.01 -0.07 -0.04 2.03 1.90 2oohA1 PRO 1 HG3 -0.02 -0.05 0.03 -0.04 2.03 1.95 2oohA1 PRO 1 HD2 0.03 -0.02 -0.18 -0.04 3.68 3.47 2oohA1 PRO 1 HD3 -0.04 -0.06 0.00 -0.04 3.65 3.51 2oohA1 MET 2 H 0.10 0.57 0.33 -0.55 8.47 8.92 2oohA1 MET 2 HA 0.08 0.30 1.03 -0.75 4.52 5.17 2oohA1 MET 2 HB2 0.03 0.06 -0.10 -0.04 2.15 2.10 2oohA1 MET 2 HB3 0.07 -0.11 0.13 -0.04 2.03 2.08 2oohA1 MET 2 HG2 0.06 -0.02 -0.35 -0.04 2.63 2.29 2oohA1 MET 2 HG3 0.03 0.03 -0.09 -0.04 2.56 2.49 2oohA1 MET 2 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 2oohA1 PHE 3 H 0.17 0.63 0.36 -0.55 8.34 8.94 2oohA1 PHE 3 HA 0.04 0.37 1.24 -0.75 4.62 5.50 2oohA1 PHE 3 HB2 -0.04 -0.01 -0.03 -0.04 3.15 3.03 2oohA1 PHE 3 HB3 -0.03 -0.03 0.16 -0.04 3.06 3.11 2oohA1 PHE 3 HD2 -0.07 0.00 -0.06 -0.04 7.28 7.11 2oohA1 PHE 3 HE2 -0.05 -0.05 -0.15 -0.04 7.38 7.08 2oohA1 PHE 3 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.14 2oohA1 ILE 4 H -0.37 0.59 0.42 -0.55 8.25 8.34 2oohA1 ILE 4 HA -0.24 0.28 1.15 -0.75 4.18 4.62 2oohA1 ILE 4 HB -0.14 -0.08 0.09 -0.04 1.89 1.72 2oohA1 ILE 4 HG12 0.02 -0.01 -0.21 -0.04 1.49 1.25 2oohA1 ILE 4 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.07 2oohA1 ILE 4 HG23 -0.27 -0.00 -0.12 -0.04 0.93 0.49 2oohA1 ILE 4 HD13 0.12 0.04 -0.21 -0.04 0.88 0.78 2oohA1 VAL 5 H -0.30 0.70 0.42 -0.55 8.24 8.51 2oohA1 VAL 5 HA -0.25 0.18 1.01 -0.75 4.13 4.31 2oohA1 VAL 5 HB -0.05 -0.06 0.16 -0.04 2.12 2.14 2oohA1 VAL 5 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 2oohA1 VAL 5 HG23 -0.25 -0.00 -0.20 -0.04 0.95 0.45 2oohA1 ASN 6 H -0.08 0.62 0.31 -0.55 8.53 8.84 2oohA1 ASN 6 HA -0.08 0.21 0.97 -0.75 4.76 5.12 2oohA1 ASN 6 HB2 -0.02 0.02 0.26 -0.04 2.88 3.09 2oohA1 ASN 6 HB3 -0.03 0.00 0.07 -0.04 2.79 2.79 2oohA1 ASN 6 HD21 -0.09 -0.05 -0.13 -0.04 7.03 6.71 2oohA1 ASN 6 HD22 -0.06 0.25 -0.01 -0.04 7.74 7.88 2oohA1 THR 7 H -0.02 0.79 0.37 -0.55 8.28 8.87 2oohA1 THR 7 HA 0.01 0.19 0.88 -0.75 4.39 4.71 2oohA1 THR 7 HB 0.01 0.01 -0.15 -0.04 4.32 4.14 2oohA1 THR 7 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 2oohA1 ASN 8 H 0.00 0.27 0.20 -0.55 8.53 8.46 2oohA1 ASN 8 HA 0.00 0.11 0.73 -0.75 4.76 4.84 2oohA1 ASN 8 HB2 0.00 0.02 0.17 -0.04 2.88 3.04 2oohA1 ASN 8 HB3 0.01 -0.00 0.07 -0.04 2.79 2.83 2oohA1 ASN 8 HD21 0.00 0.31 -0.53 -0.04 7.03 6.77 2oohA1 ASN 8 HD22 0.01 0.04 -0.03 -0.04 7.74 7.71 2oohA1 VAL 9 H -0.01 0.02 -0.20 -0.55 8.24 7.50 2oohA1 VAL 9 HA -0.02 0.14 0.51 -0.75 4.13 4.00 2oohA1 VAL 9 HB -0.03 -0.08 0.01 -0.04 2.12 1.98 2oohA1 VAL 9 HG13 -0.04 0.06 -0.09 -0.04 0.97 0.85 2oohA1 VAL 9 HG23 -0.04 0.02 0.03 -0.04 0.95 0.93 2oohA1 PRO 10 HA -0.00 0.04 0.51 -0.51 4.44 4.48 2oohA1 PRO 10 HB2 -0.01 -0.08 0.05 -0.04 2.28 2.20 2oohA1 PRO 10 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 2oohA1 PRO 10 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2oohA1 PRO 10 HG3 -0.01 0.12 0.13 -0.04 2.03 2.23 2oohA1 PRO 10 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 2oohA1 PRO 10 HD3 -0.02 0.22 0.31 -0.04 3.65 4.13 2oohA1 ARG 11 H 0.00 0.17 0.17 -0.55 8.46 8.25 2oohA1 ARG 11 HA 0.01 0.11 0.37 -0.75 4.34 4.08 2oohA1 ARG 11 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 2oohA1 ARG 11 HB3 0.01 -0.05 0.14 -0.04 1.80 1.85 2oohA1 ARG 11 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 2oohA1 ARG 11 HG3 0.01 0.02 -0.28 -0.04 1.67 1.39 2oohA1 ARG 11 HD2 0.03 0.00 0.12 -0.04 3.22 3.33 2oohA1 ARG 11 HD3 0.03 0.03 0.05 -0.04 3.22 3.29 2oohA1 ALA 12 H -0.00 0.03 -0.23 -0.55 8.40 7.65 2oohA1 ALA 12 HA 0.00 0.09 0.36 -0.75 4.34 4.04 2oohA1 ALA 12 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 2oohA1 SER 13 H -0.02 0.40 -0.52 -0.55 8.46 7.77 2oohA1 SER 13 HA -0.03 0.11 0.67 -0.75 4.49 4.49 2oohA1 SER 13 HB2 -0.04 0.09 0.01 -0.04 3.95 3.97 2oohA1 SER 13 HB3 -0.05 0.05 0.12 -0.04 3.93 4.00 2oohA1 VAL 14 H -0.02 0.45 -0.30 -0.55 8.24 7.82 2oohA1 VAL 14 HA -0.13 0.15 0.69 -0.75 4.13 4.09 2oohA1 VAL 14 HB 0.03 0.07 0.15 -0.04 2.12 2.32 2oohA1 VAL 14 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 2oohA1 VAL 14 HG23 0.00 0.00 -0.10 -0.04 0.95 0.82 2oohA1 PRO 15 HA 0.00 0.08 0.41 -0.51 4.44 4.42 2oohA1 PRO 15 HB2 0.06 -0.18 0.04 -0.04 2.28 2.16 2oohA1 PRO 15 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2oohA1 PRO 15 HG2 -0.13 0.00 0.12 -0.04 2.03 1.99 2oohA1 PRO 15 HG3 -0.07 0.13 0.09 -0.04 2.03 2.14 2oohA1 PRO 15 HD2 -0.36 -0.07 0.16 -0.04 3.68 3.37 2oohA1 PRO 15 HD3 -0.21 0.59 0.34 -0.04 3.65 4.33 2oohA1 ASP 16 H 0.03 0.17 0.19 -0.55 8.40 8.25 2oohA1 ASP 16 HA 0.06 0.16 0.42 -0.75 4.63 4.50 2oohA1 ASP 16 HB2 0.03 -0.04 0.14 -0.04 2.71 2.81 2oohA1 ASP 16 HB3 0.04 0.00 0.05 -0.04 2.70 2.74 2oohA1 GLY 17 H 0.07 0.09 -0.26 -0.55 8.43 7.78 2oohA1 GLY 17 HA2 0.06 0.16 0.66 -0.51 4.01 4.39 2oohA1 GLY 17 HA3 0.07 0.05 0.28 -0.51 4.01 3.90 2oohA1 PHE 18 H 0.22 0.56 -0.42 -0.55 8.34 8.15 2oohA1 PHE 18 HA 0.03 0.03 0.30 -0.75 4.62 4.23 2oohA1 PHE 18 HB2 0.03 0.08 0.07 -0.04 3.15 3.29 2oohA1 PHE 18 HB3 0.04 0.05 -0.00 -0.04 3.06 3.11 2oohA1 PHE 18 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 2oohA1 PHE 18 HE2 0.06 0.00 -0.12 -0.04 7.38 7.28 2oohA1 PHE 18 HZ 0.09 -0.01 -0.22 -0.04 7.32 7.14 2oohA1 LEU 19 H 0.11 0.25 -0.18 -0.55 8.37 8.01 2oohA1 LEU 19 HA -0.10 0.07 0.35 -0.75 4.35 3.91 2oohA1 LEU 19 HB2 0.04 0.02 0.04 -0.04 1.64 1.69 2oohA1 LEU 19 HB3 0.02 0.05 -0.02 -0.04 1.64 1.64 2oohA1 LEU 19 HG 0.09 0.01 0.01 -0.04 1.64 1.72 2oohA1 LEU 19 HD13 0.05 0.03 0.03 -0.04 0.93 1.00 2oohA1 LEU 19 HD23 0.05 0.00 -0.14 -0.04 0.89 0.77 2oohA1 SER 20 H 0.03 0.15 -0.28 -0.55 8.46 7.80 2oohA1 SER 20 HA -0.01 0.09 0.47 -0.75 4.49 4.30 2oohA1 SER 20 HB2 0.03 0.07 0.11 -0.04 3.95 4.11 2oohA1 SER 20 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 2oohA1 GLU 21 H 0.01 0.52 -0.13 -0.55 8.60 8.46 2oohA1 GLU 21 HA -0.00 0.02 0.44 -0.75 4.29 4.00 2oohA1 GLU 21 HB2 0.07 0.01 0.05 -0.04 2.09 2.18 2oohA1 GLU 21 HB3 0.06 0.09 0.12 -0.04 1.99 2.21 2oohA1 GLU 21 HG2 0.03 -0.00 -0.20 -0.04 2.34 2.12 2oohA1 GLU 21 HG3 0.03 -0.03 0.02 -0.04 2.34 2.31 2oohA1 LEU 22 H -0.19 0.62 -0.13 -0.55 8.37 8.12 2oohA1 LEU 22 HA -0.18 -0.01 0.36 -0.75 4.35 3.77 2oohA1 LEU 22 HB2 -0.21 0.11 0.12 -0.04 1.64 1.62 2oohA1 LEU 22 HB3 -0.14 -0.02 -0.08 -0.04 1.64 1.36 2oohA1 LEU 22 HG -0.90 0.05 -0.00 -0.04 1.64 0.75 2oohA1 LEU 22 HD13 -0.52 -0.02 -0.15 -0.04 0.93 0.20 2oohA1 LEU 22 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.51 2oohA1 THR 23 H -0.07 0.53 -0.23 -0.55 8.28 7.96 2oohA1 THR 23 HA -0.04 0.03 0.27 -0.75 4.39 3.89 2oohA1 THR 23 HB -0.02 0.06 0.18 -0.04 4.32 4.50 2oohA1 THR 23 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.08 2oohA1 GLN 24 H -0.04 0.54 -0.15 -0.55 8.47 8.28 2oohA1 GLN 24 HA -0.03 0.01 0.44 -0.75 4.36 4.03 2oohA1 GLN 24 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 2oohA1 GLN 24 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 2oohA1 GLN 24 HG2 -0.02 0.19 0.12 -0.04 2.40 2.66 2oohA1 GLN 24 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 2oohA1 GLN 24 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 2oohA1 GLN 24 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2oohA1 GLN 25 H -0.05 0.65 -0.05 -0.55 8.47 8.48 2oohA1 GLN 25 HA -0.03 0.01 0.46 -0.75 4.36 4.04 2oohA1 GLN 25 HB2 -0.08 0.09 0.11 -0.04 2.15 2.24 2oohA1 GLN 25 HB3 -0.04 -0.06 -0.02 -0.04 2.02 1.86 2oohA1 GLN 25 HG2 -0.02 0.05 0.07 -0.04 2.40 2.45 2oohA1 GLN 25 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.28 2oohA1 GLN 25 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2oohA1 GLN 25 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2oohA1 LEU 26 H -0.09 0.73 -0.15 -0.55 8.37 8.32 2oohA1 LEU 26 HA -0.12 -0.02 0.47 -0.75 4.35 3.92 2oohA1 LEU 26 HB2 -0.10 0.19 0.05 -0.04 1.64 1.73 2oohA1 LEU 26 HB3 -0.13 -0.04 -0.08 -0.04 1.64 1.35 2oohA1 LEU 26 HG -0.26 -0.01 -0.02 -0.04 1.64 1.31 2oohA1 LEU 26 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.47 2oohA1 LEU 26 HD23 -0.36 -0.02 -0.06 -0.04 0.89 0.41 2oohA1 ALA 27 H -0.05 0.48 -0.24 -0.55 8.40 8.04 2oohA1 ALA 27 HA -0.05 0.03 0.37 -0.75 4.34 3.94 2oohA1 ALA 27 HB3 -0.05 0.06 0.09 -0.04 1.41 1.46 2oohA1 GLN 28 H -0.03 0.43 -0.18 -0.55 8.47 8.14 2oohA1 GLN 28 HA -0.02 0.03 0.40 -0.75 4.36 4.02 2oohA1 GLN 28 HB2 -0.01 0.12 0.16 -0.04 2.15 2.37 2oohA1 GLN 28 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 2oohA1 GLN 28 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.31 2oohA1 GLN 28 HG3 -0.02 0.19 0.10 -0.04 2.39 2.62 2oohA1 GLN 28 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 2oohA1 GLN 28 HE22 -0.02 0.07 -0.12 -0.04 7.69 7.58 2oohA1 ALA 29 H -0.00 0.55 -0.08 -0.55 8.40 8.32 2oohA1 ALA 29 HA 0.07 -0.00 0.40 -0.75 4.34 4.05 2oohA1 ALA 29 HB3 0.12 -0.02 0.08 -0.04 1.41 1.56 2oohA1 THR 30 H 0.01 0.56 -0.27 -0.55 8.28 8.03 2oohA1 THR 30 HA 0.15 0.10 0.75 -0.75 4.39 4.65 2oohA1 THR 30 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 2oohA1 THR 30 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.01 2oohA1 GLY 31 H 0.01 0.32 -0.32 -0.55 8.43 7.89 2oohA1 GLY 31 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 2oohA1 GLY 31 HA3 0.00 -0.03 0.42 -0.51 4.01 3.89 2oohA1 LYS 32 H -0.02 0.19 -0.18 -0.55 8.42 7.86 2oohA1 LYS 32 HA -0.06 0.15 0.84 -0.75 4.32 4.50 2oohA1 LYS 32 HB2 -0.00 -0.02 -0.06 -0.04 1.87 1.74 2oohA1 LYS 32 HB3 0.09 0.00 0.02 -0.04 1.79 1.87 2oohA1 LYS 32 HG2 0.02 0.11 -0.29 -0.04 1.46 1.25 2oohA1 LYS 32 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.37 2oohA1 LYS 32 HD2 0.17 -0.05 0.00 -0.04 1.69 1.78 2oohA1 LYS 32 HD3 0.05 0.08 -0.12 -0.04 1.68 1.64 2oohA1 LYS 32 HE2 0.01 0.06 -0.07 -0.04 2.99 2.96 2oohA1 LYS 32 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2oohA1 PRO 33 HA -0.19 0.13 0.45 -0.51 4.44 4.31 2oohA1 PRO 33 HB2 -0.76 -0.09 0.05 -0.04 2.28 1.44 2oohA1 PRO 33 HB3 -0.29 0.03 0.11 -0.04 2.02 1.83 2oohA1 PRO 33 HG2 -0.55 0.03 0.08 -0.04 2.03 1.55 2oohA1 PRO 33 HG3 -0.25 0.07 0.06 -0.04 2.03 1.87 2oohA1 PRO 33 HD2 -1.18 0.07 0.19 -0.04 3.68 2.72 2oohA1 PRO 33 HD3 -0.23 0.22 0.24 -0.04 3.65 3.83 2oohA1 PRO 34 HA -0.06 0.15 0.40 -0.51 4.44 4.42 2oohA1 PRO 34 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.21 2oohA1 PRO 34 HB3 -0.03 0.04 0.03 -0.04 2.02 2.01 2oohA1 PRO 34 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 2oohA1 PRO 34 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 2oohA1 PRO 34 HD2 -0.10 0.05 0.21 -0.04 3.68 3.79 2oohA1 PRO 34 HD3 -0.10 0.19 0.22 -0.04 3.65 3.92 2oohA1 GLN 35 H -0.12 0.05 -0.31 -0.55 8.47 7.54 2oohA1 GLN 35 HA 0.03 0.09 0.35 -0.75 4.36 4.08 2oohA1 GLN 35 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.12 2oohA1 GLN 35 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.94 2oohA1 GLN 35 HG2 0.13 -0.03 -0.02 -0.04 2.40 2.43 2oohA1 GLN 35 HG3 0.16 0.05 -0.05 -0.04 2.39 2.51 2oohA1 GLN 35 HE21 0.09 -0.02 0.02 -0.04 6.97 7.02 2oohA1 GLN 35 HE22 0.15 0.01 0.03 -0.04 7.69 7.83 2oohA1 TYR 36 H -0.06 0.41 -0.42 -0.55 8.29 7.67 2oohA1 TYR 36 HA -0.14 0.05 0.50 -0.75 4.56 4.21 2oohA1 TYR 36 HB2 -0.11 0.13 -0.03 -0.04 3.06 3.01 2oohA1 TYR 36 HB3 -0.18 -0.00 0.08 -0.04 2.98 2.84 2oohA1 TYR 36 HD2 -0.14 -0.00 -0.15 -0.04 7.15 6.82 2oohA1 TYR 36 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.69 2oohA1 ILE 37 H 0.04 0.38 -0.32 -0.55 8.25 7.80 2oohA1 ILE 37 HA 0.03 0.33 0.77 -0.75 4.18 4.55 2oohA1 ILE 37 HB -0.00 0.01 0.13 -0.04 1.89 1.99 2oohA1 ILE 37 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.38 2oohA1 ILE 37 HG13 -0.03 0.01 -0.05 -0.04 1.21 1.09 2oohA1 ILE 37 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.65 2oohA1 ILE 37 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 2oohA1 ALA 38 H 0.04 0.64 0.42 -0.55 8.40 8.95 2oohA1 ALA 38 HA 0.04 0.12 0.88 -0.75 4.34 4.62 2oohA1 ALA 38 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2oohA1 VAL 39 H 0.04 0.24 0.21 -0.55 8.24 8.18 2oohA1 VAL 39 HA 0.11 0.30 1.04 -0.75 4.13 4.83 2oohA1 VAL 39 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 2oohA1 VAL 39 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 2oohA1 VAL 39 HG23 0.04 0.00 -0.28 -0.04 0.95 0.67 2oohA1 HIS 40 H 0.07 0.57 0.33 -0.55 8.41 8.83 2oohA1 HIS 40 HA -0.00 0.09 0.83 -0.75 4.63 4.80 2oohA1 HIS 40 HB2 -0.02 0.03 -0.21 -0.04 3.26 3.03 2oohA1 HIS 40 HB3 -0.05 -0.03 0.12 -0.04 3.20 3.19 2oohA1 HIS 40 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 2oohA1 HIS 40 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 2oohA1 VAL 41 H 0.19 0.24 0.18 -0.55 8.24 8.30 2oohA1 VAL 41 HA -0.05 0.20 1.06 -0.75 4.13 4.58 2oohA1 VAL 41 HB 0.13 -0.01 0.10 -0.04 2.12 2.29 2oohA1 VAL 41 HG13 0.13 0.01 -0.18 -0.04 0.97 0.89 2oohA1 VAL 41 HG23 0.17 -0.02 -0.19 -0.04 0.95 0.86 2oohA1 VAL 42 H -0.10 0.84 0.35 -0.55 8.24 8.78 2oohA1 VAL 42 HA -0.00 0.18 0.98 -0.75 4.13 4.54 2oohA1 VAL 42 HB -0.12 -0.09 0.33 -0.04 2.12 2.20 2oohA1 VAL 42 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 2oohA1 VAL 42 HG23 -0.39 0.00 -0.17 -0.04 0.95 0.35 2oohA1 PRO 43 HA 0.00 0.23 0.73 -0.51 4.44 4.89 2oohA1 PRO 43 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 2oohA1 PRO 43 HB3 0.01 0.02 -0.10 -0.04 2.02 1.91 2oohA1 PRO 43 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.95 2oohA1 PRO 43 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 2oohA1 PRO 43 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 2oohA1 PRO 43 HD3 0.04 0.18 -0.11 -0.04 3.65 3.72 2oohA1 ASP 44 H -0.00 0.60 -0.01 -0.55 8.40 8.44 2oohA1 ASP 44 HA 0.00 0.08 0.18 -0.75 4.63 4.14 2oohA1 ASP 44 HB2 0.01 0.17 -0.10 -0.04 2.71 2.75 2oohA1 ASP 44 HB3 0.00 -0.02 0.19 -0.04 2.70 2.84 2oohA1 GLN 45 H 0.00 0.49 -0.17 -0.55 8.47 8.25 2oohA1 GLN 45 HA 0.00 0.07 0.48 -0.75 4.36 4.16 2oohA1 GLN 45 HB2 0.00 -0.05 -0.38 -0.04 2.15 1.68 2oohA1 GLN 45 HB3 0.00 -0.03 -0.22 -0.04 2.02 1.73 2oohA1 GLN 45 HG2 -0.01 0.24 -0.17 -0.04 2.40 2.42 2oohA1 GLN 45 HG3 -0.02 -0.11 -0.04 -0.04 2.39 2.18 2oohA1 GLN 45 HE21 0.00 -0.09 -0.09 -0.04 6.97 6.75 2oohA1 GLN 45 HE22 0.00 0.53 -0.20 -0.04 7.69 7.97 2oohA1 LEU 46 H 0.01 0.14 0.10 -0.55 8.37 8.06 2oohA1 LEU 46 HA 0.01 0.13 0.62 -0.75 4.35 4.35 2oohA1 LEU 46 HB2 0.01 0.01 0.16 -0.04 1.64 1.77 2oohA1 LEU 46 HB3 0.01 -0.03 0.19 -0.04 1.64 1.77 2oohA1 LEU 46 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2oohA1 LEU 46 HD13 0.01 0.02 0.00 -0.04 0.93 0.91 2oohA1 LEU 46 HD23 0.01 -0.01 0.00 -0.04 0.89 0.84 2oohA1 MET 47 H 0.02 0.36 0.14 -0.55 8.47 8.44 2oohA1 MET 47 HA 0.02 0.12 0.61 -0.75 4.52 4.52 2oohA1 MET 47 HB2 0.05 0.03 -0.10 -0.04 2.15 2.09 2oohA1 MET 47 HB3 0.03 0.05 -0.14 -0.04 2.03 1.93 2oohA1 MET 47 HG2 0.02 -0.06 -0.71 -0.04 2.63 1.84 2oohA1 MET 47 HG3 0.03 0.05 -0.21 -0.04 2.56 2.38 2oohA1 MET 47 HE3 0.02 0.01 -0.23 -0.04 2.10 1.86 2oohA1 ALA 48 H 0.04 0.26 0.15 -0.55 8.40 8.30 2oohA1 ALA 48 HA 0.06 0.38 0.68 -0.75 4.34 4.70 2oohA1 ALA 48 HB3 0.02 -0.03 -0.19 -0.04 1.41 1.17 2oohA1 PHE 49 H 0.14 0.75 0.21 -0.55 8.34 8.90 2oohA1 PHE 49 HA -0.03 0.10 0.83 -0.75 4.62 4.77 2oohA1 PHE 49 HB2 -0.06 0.02 -0.15 -0.04 3.15 2.92 2oohA1 PHE 49 HB3 -0.06 0.06 0.10 -0.04 3.06 3.12 2oohA1 PHE 49 HD2 -0.12 -0.01 -0.23 -0.04 7.28 6.88 2oohA1 PHE 49 HE2 -0.45 0.01 -0.16 -0.04 7.38 6.74 2oohA1 PHE 49 HZ -1.18 0.04 -0.19 -0.04 7.32 5.95 2oohA1 GLY 50 H -0.18 0.18 0.10 -0.55 8.43 7.99 2oohA1 GLY 50 HA2 -0.00 0.04 0.33 -0.51 4.01 3.86 2oohA1 GLY 50 HA3 0.12 0.13 0.45 -0.51 4.01 4.20 2oohA1 GLY 51 H 0.01 0.03 -0.35 -0.55 8.43 7.58 2oohA1 GLY 51 HA2 0.01 -0.01 0.19 -0.51 4.01 3.70 2oohA1 GLY 51 HA3 0.02 0.11 0.40 -0.51 4.01 4.02 2oohA1 SER 52 H 0.07 0.32 -0.46 -0.55 8.46 7.83 2oohA1 SER 52 HA 0.03 0.17 0.92 -0.75 4.49 4.85 2oohA1 SER 52 HB2 0.03 0.05 -0.03 -0.04 3.95 3.96 2oohA1 SER 52 HB3 0.06 0.21 0.08 -0.04 3.93 4.24 2oohA1 SER 53 H 0.02 0.15 0.13 -0.55 8.46 8.21 2oohA1 SER 53 HA 0.03 0.27 0.86 -0.75 4.49 4.90 2oohA1 SER 53 HB2 0.01 0.06 0.20 -0.04 3.95 4.18 2oohA1 SER 53 HB3 0.01 -0.03 0.05 -0.04 3.93 3.93 2oohA1 GLU 54 H 0.01 -0.05 -0.27 -0.55 8.60 7.74 2oohA1 GLU 54 HA -0.01 0.07 0.46 -0.75 4.29 4.06 2oohA1 GLU 54 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.02 2oohA1 GLU 54 HB3 -0.03 0.09 0.09 -0.04 1.99 2.10 2oohA1 GLU 54 HG2 -0.00 -0.11 0.04 -0.04 2.34 2.22 2oohA1 GLU 54 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2oohA1 PRO 55 HA -0.03 -0.05 0.40 -0.51 4.44 4.25 2oohA1 PRO 55 HB2 -0.05 -0.01 0.14 -0.04 2.28 2.31 2oohA1 PRO 55 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 2oohA1 PRO 55 HG2 -0.03 0.10 0.13 -0.04 2.03 2.19 2oohA1 PRO 55 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 2oohA1 PRO 55 HD2 -0.03 0.06 0.22 -0.04 3.68 3.88 2oohA1 PRO 55 HD3 -0.02 0.08 0.24 -0.04 3.65 3.91 2oohA1 CYS 56 H -0.03 0.08 0.27 -0.55 8.50 8.28 2oohA1 CYS 56 HA -0.16 0.22 0.66 -0.75 4.58 4.54 2oohA1 CYS 56 HB2 -0.09 0.05 0.13 -0.04 2.97 3.01 2oohA1 CYS 56 HB3 -0.10 0.10 -0.17 -0.04 2.97 2.77 2oohA1 ALA 57 H -0.06 0.63 0.35 -0.55 8.40 8.77 2oohA1 ALA 57 HA 0.03 0.27 0.90 -0.75 4.34 4.79 2oohA1 ALA 57 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.30 2oohA1 LEU 58 H 0.04 0.67 0.36 -0.55 8.37 8.89 2oohA1 LEU 58 HA 0.16 0.12 0.97 -0.75 4.35 4.85 2oohA1 LEU 58 HB2 0.05 -0.02 0.19 -0.04 1.64 1.81 2oohA1 LEU 58 HB3 0.09 0.01 0.07 -0.04 1.64 1.76 2oohA1 LEU 58 HG 0.12 -0.03 -0.18 -0.04 1.64 1.51 2oohA1 LEU 58 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 2oohA1 LEU 58 HD23 0.25 0.04 -0.04 -0.04 0.89 1.10 2oohA1 CYS 59 H 0.07 0.70 0.40 -0.55 8.50 9.12 2oohA1 CYS 59 HA -0.13 0.27 1.22 -0.75 4.58 5.19 2oohA1 CYS 59 HB2 0.07 -0.09 0.03 -0.04 2.97 2.93 2oohA1 CYS 59 HB3 -0.28 0.11 0.20 -0.04 2.97 2.97 2oohA1 SER 60 H -0.21 0.55 0.43 -0.55 8.46 8.68 2oohA1 SER 60 HA -0.02 0.22 0.92 -0.75 4.49 4.85 2oohA1 SER 60 HB2 0.14 0.00 0.05 -0.04 3.95 4.10 2oohA1 SER 60 HB3 0.21 0.03 0.02 -0.04 3.93 4.15 2oohA1 LEU 61 H -0.08 0.62 0.30 -0.55 8.37 8.67 2oohA1 LEU 61 HA 0.25 0.37 1.11 -0.75 4.35 5.33 2oohA1 LEU 61 HB2 0.14 -0.02 -0.06 -0.04 1.64 1.66 2oohA1 LEU 61 HB3 0.02 -0.09 0.11 -0.04 1.64 1.63 2oohA1 LEU 61 HG 0.06 0.02 -0.30 -0.04 1.64 1.37 2oohA1 LEU 61 HD13 0.01 0.05 -0.10 -0.04 0.93 0.85 2oohA1 LEU 61 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.49 2oohA1 HIS 62 H 0.31 0.72 0.36 -0.55 8.41 9.25 2oohA1 HIS 62 HA 0.20 0.20 1.09 -0.75 4.63 5.36 2oohA1 HIS 62 HB2 0.05 -0.01 0.13 -0.04 3.26 3.39 2oohA1 HIS 62 HB3 0.06 -0.01 0.02 -0.04 3.20 3.22 2oohA1 HIS 62 HD2 -0.12 -0.02 -0.06 -0.04 6.97 6.73 2oohA1 HIS 62 HE1 -0.10 -0.01 -0.12 -0.04 7.75 7.48 2oohA1 SER 63 H 0.15 0.55 0.39 -0.55 8.46 9.00 2oohA1 SER 63 HA 0.03 0.10 0.61 -0.75 4.49 4.47 2oohA1 SER 63 HB2 0.03 0.01 -0.20 -0.04 3.95 3.75 2oohA1 SER 63 HB3 0.07 -0.01 -0.12 -0.04 3.93 3.83 2oohA1 ILE 64 H -0.06 0.24 0.09 -0.55 8.25 7.96 2oohA1 ILE 64 HA 0.01 0.28 0.79 -0.75 4.18 4.50 2oohA1 ILE 64 HB -0.17 0.04 0.21 -0.04 1.89 1.92 2oohA1 ILE 64 HG12 -0.01 0.04 -0.28 -0.04 1.49 1.19 2oohA1 ILE 64 HG13 -0.08 -0.05 -0.10 -0.04 1.21 0.94 2oohA1 ILE 64 HG23 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2oohA1 ILE 64 HD13 -0.25 -0.00 -0.01 -0.04 0.88 0.57 2oohA1 GLY 65 H 0.03 0.13 0.08 -0.55 8.43 8.12 2oohA1 GLY 65 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 2oohA1 GLY 65 HA3 0.00 0.15 0.56 -0.51 4.01 4.22 2oohA1 LYS 66 H 0.02 0.11 0.12 -0.55 8.42 8.12 2oohA1 LYS 66 HA 0.05 -0.01 0.28 -0.75 4.32 3.89 2oohA1 LYS 66 HB2 0.08 0.21 0.06 -0.04 1.87 2.18 2oohA1 LYS 66 HB3 0.16 0.00 0.21 -0.04 1.79 2.12 2oohA1 LYS 66 HG2 0.02 -0.12 -0.25 -0.04 1.46 1.08 2oohA1 LYS 66 HG3 0.04 0.14 -0.05 -0.04 1.46 1.55 2oohA1 LYS 66 HD2 0.04 0.34 0.07 -0.04 1.69 2.10 2oohA1 LYS 66 HD3 0.04 -0.13 0.07 -0.04 1.68 1.63 2oohA1 LYS 66 HE2 0.01 -0.14 0.04 -0.04 2.99 2.86 2oohA1 LYS 66 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2oohA1 ILE 67 H 0.04 0.09 -0.30 -0.55 8.25 7.53 2oohA1 ILE 67 HA 0.11 0.17 0.73 -0.75 4.18 4.44 2oohA1 ILE 67 HB 0.06 -0.09 -0.05 -0.04 1.89 1.76 2oohA1 ILE 67 HG12 0.10 0.23 -0.51 -0.04 1.49 1.27 2oohA1 ILE 67 HG13 0.11 0.08 -0.27 -0.04 1.21 1.10 2oohA1 ILE 67 HG23 0.05 -0.03 -0.26 -0.04 0.93 0.65 2oohA1 ILE 67 HD13 0.23 0.02 -0.16 -0.04 0.88 0.93 2oohA1 GLY 68 H -0.11 0.29 0.13 -0.55 8.43 8.19 2oohA1 GLY 68 HA2 -0.05 0.14 0.36 -0.51 4.01 3.95 2oohA1 GLY 68 HA3 -0.06 0.08 0.38 -0.51 4.01 3.90 2oohA1 GLY 69 H -0.07 0.21 0.14 -0.55 8.43 8.18 2oohA1 GLY 69 HA2 -0.09 0.11 0.37 -0.51 4.01 3.89 2oohA1 GLY 69 HA3 -0.07 0.10 0.37 -0.51 4.01 3.90 2oohA1 ALA 70 H -0.09 0.10 -0.05 -0.55 8.40 7.81 2oohA1 ALA 70 HA -0.10 0.14 0.49 -0.75 4.34 4.11 2oohA1 ALA 70 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 2oohA1 GLN 71 H -0.19 0.03 -0.21 -0.55 8.47 7.55 2oohA1 GLN 71 HA -0.42 0.12 0.39 -0.75 4.36 3.70 2oohA1 GLN 71 HB2 -0.25 -0.13 -0.05 -0.04 2.15 1.67 2oohA1 GLN 71 HB3 -0.62 0.20 -0.04 -0.04 2.02 1.52 2oohA1 GLN 71 HG2 -0.19 0.11 -0.03 -0.04 2.40 2.25 2oohA1 GLN 71 HG3 -0.15 -0.15 -0.06 -0.04 2.39 2.00 2oohA1 GLN 71 HE21 -0.02 -0.04 -0.25 -0.04 6.97 6.63 2oohA1 GLN 71 HE22 -0.07 -0.12 -0.29 -0.04 7.69 7.17 2oohA1 ASN 72 H -0.32 0.64 -0.14 -0.55 8.53 8.17 2oohA1 ASN 72 HA -0.58 0.05 0.42 -0.75 4.76 3.90 2oohA1 ASN 72 HB2 -0.31 0.12 0.09 -0.04 2.88 2.74 2oohA1 ASN 72 HB3 -0.76 0.00 0.02 -0.04 2.79 2.01 2oohA1 ASN 72 HD21 -0.11 -0.05 -0.09 -0.04 7.03 6.74 2oohA1 ASN 72 HD22 -0.19 0.04 -0.08 -0.04 7.74 7.47 2oohA1 ARG 73 H -0.20 0.37 -0.19 -0.55 8.46 7.89 2oohA1 ARG 73 HA -0.05 0.03 0.48 -0.75 4.34 4.05 2oohA1 ARG 73 HB2 -0.10 0.11 0.22 -0.04 1.90 2.09 2oohA1 ARG 73 HB3 -0.06 -0.03 0.03 -0.04 1.80 1.71 2oohA1 ARG 73 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.64 2oohA1 ARG 73 HG3 -0.06 -0.01 0.08 -0.04 1.67 1.63 2oohA1 ARG 73 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.09 2oohA1 ARG 73 HD3 -0.07 0.07 -0.05 -0.04 3.22 3.13 2oohA1 SER 74 H -0.22 0.40 -0.25 -0.55 8.46 7.84 2oohA1 SER 74 HA -0.06 0.03 0.51 -0.75 4.49 4.21 2oohA1 SER 74 HB2 -0.15 -0.01 0.10 -0.04 3.95 3.85 2oohA1 SER 74 HB3 -0.33 0.16 0.20 -0.04 3.93 3.92 2oohA1 TYR 75 H -0.28 0.63 0.04 -0.55 8.29 8.13 2oohA1 TYR 75 HA -0.01 0.02 0.39 -0.75 4.56 4.21 2oohA1 TYR 75 HB2 0.00 0.06 0.11 -0.04 3.06 3.20 2oohA1 TYR 75 HB3 0.17 -0.05 -0.03 -0.04 2.98 3.03 2oohA1 TYR 75 HD2 -0.11 -0.09 -0.06 -0.04 7.15 6.85 2oohA1 TYR 75 HE2 -0.03 0.12 -0.10 -0.04 6.85 6.80 2oohA1 SER 76 H 0.13 0.54 -0.30 -0.55 8.46 8.28 2oohA1 SER 76 HA 0.21 -0.02 0.37 -0.75 4.49 4.30 2oohA1 SER 76 HB2 0.09 0.16 0.12 -0.04 3.95 4.28 2oohA1 SER 76 HB3 0.13 -0.03 0.02 -0.04 3.93 4.00 2oohA1 LYS 77 H 0.05 0.37 -0.30 -0.55 8.42 7.99 2oohA1 LYS 77 HA 0.04 0.03 0.49 -0.75 4.32 4.12 2oohA1 LYS 77 HB2 0.02 0.14 0.17 -0.04 1.87 2.15 2oohA1 LYS 77 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2oohA1 LYS 77 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 2oohA1 LYS 77 HG3 0.02 0.18 0.12 -0.04 1.46 1.73 2oohA1 LYS 77 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2oohA1 LYS 77 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.61 2oohA1 LYS 77 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2oohA1 LYS 77 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2oohA1 LEU 78 H 0.06 0.50 -0.06 -0.55 8.37 8.32 2oohA1 LEU 78 HA 0.02 0.02 0.40 -0.75 4.35 4.04 2oohA1 LEU 78 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 2oohA1 LEU 78 HB3 0.07 0.10 0.18 -0.04 1.64 1.95 2oohA1 LEU 78 HG -0.04 -0.03 -0.36 -0.04 1.64 1.17 2oohA1 LEU 78 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2oohA1 LEU 78 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 2oohA1 LEU 79 H 0.05 0.72 -0.09 -0.55 8.37 8.51 2oohA1 LEU 79 HA -0.03 0.01 0.44 -0.75 4.35 4.02 2oohA1 LEU 79 HB2 0.07 0.07 0.02 -0.04 1.64 1.76 2oohA1 LEU 79 HB3 0.04 -0.05 -0.07 -0.04 1.64 1.52 2oohA1 LEU 79 HG -0.09 0.11 0.03 -0.04 1.64 1.65 2oohA1 LEU 79 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.60 2oohA1 LEU 79 HD23 -0.68 -0.01 -0.09 -0.04 0.89 0.06 2oohA1 CYS 80 H 0.07 0.66 -0.10 -0.55 8.50 8.59 2oohA1 CYS 80 HA 0.06 0.01 0.42 -0.75 4.58 4.32 2oohA1 CYS 80 HB2 0.05 0.13 0.19 -0.04 2.97 3.30 2oohA1 CYS 80 HB3 0.03 -0.08 0.04 -0.04 2.97 2.92 2oohA1 GLY 81 H 0.04 0.50 -0.38 -0.55 8.43 8.04 2oohA1 GLY 81 HA2 0.03 -0.00 0.39 -0.51 4.01 3.91 2oohA1 GLY 81 HA3 0.03 0.11 0.30 -0.51 4.01 3.94 2oohA1 LEU 82 H 0.07 0.43 -0.15 -0.55 8.37 8.16 2oohA1 LEU 82 HA 0.12 0.01 0.46 -0.75 4.35 4.19 2oohA1 LEU 82 HB2 0.11 0.10 0.14 -0.04 1.64 1.96 2oohA1 LEU 82 HB3 0.32 -0.06 -0.04 -0.04 1.64 1.82 2oohA1 LEU 82 HG 0.04 0.11 0.04 -0.04 1.64 1.79 2oohA1 LEU 82 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.70 2oohA1 LEU 82 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 2oohA1 LEU 83 H 0.13 0.65 -0.11 -0.55 8.37 8.49 2oohA1 LEU 83 HA 0.11 -0.01 0.38 -0.75 4.35 4.08 2oohA1 LEU 83 HB2 0.08 0.11 0.05 -0.04 1.64 1.83 2oohA1 LEU 83 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 2oohA1 LEU 83 HG 0.24 0.12 -0.01 -0.04 1.64 1.95 2oohA1 LEU 83 HD13 0.16 -0.02 -0.18 -0.04 0.93 0.86 2oohA1 LEU 83 HD23 0.31 -0.02 -0.11 -0.04 0.89 1.03 2oohA1 ALA 84 H 0.04 0.61 -0.22 -0.55 8.40 8.27 2oohA1 ALA 84 HA -0.02 0.13 0.43 -0.75 4.34 4.12 2oohA1 ALA 84 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2oohA1 GLU 85 H 0.02 0.53 -0.10 -0.55 8.60 8.50 2oohA1 GLU 85 HA -0.02 0.09 0.53 -0.75 4.29 4.14 2oohA1 GLU 85 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2oohA1 GLU 85 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2oohA1 GLU 85 HG2 -0.00 0.02 -0.32 -0.04 2.34 1.99 2oohA1 GLU 85 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 2oohA1 ARG 86 H -0.03 0.57 0.06 -0.55 8.46 8.50 2oohA1 ARG 86 HA -0.11 0.08 0.57 -0.75 4.34 4.14 2oohA1 ARG 86 HB2 -0.51 0.09 0.09 -0.04 1.90 1.53 2oohA1 ARG 86 HB3 -0.45 -0.07 0.07 -0.04 1.80 1.31 2oohA1 ARG 86 HG2 0.10 0.07 0.12 -0.04 1.67 1.92 2oohA1 ARG 86 HG3 0.26 -0.09 0.02 -0.04 1.67 1.82 2oohA1 ARG 86 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2oohA1 ARG 86 HD3 -0.00 0.03 -0.18 -0.04 3.22 3.03 2oohA1 LEU 87 H -0.15 0.33 -0.12 -0.55 8.37 7.88 2oohA1 LEU 87 HA -0.17 0.30 0.95 -0.75 4.35 4.67 2oohA1 LEU 87 HB2 -0.10 0.11 0.05 -0.04 1.64 1.66 2oohA1 LEU 87 HB3 -0.10 -0.08 0.05 -0.04 1.64 1.47 2oohA1 LEU 87 HG -0.57 -0.06 -0.12 -0.04 1.64 0.85 2oohA1 LEU 87 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2oohA1 LEU 87 HD23 -0.36 0.05 -0.16 -0.04 0.89 0.38 2oohA1 ARG 88 H -0.07 0.19 -0.37 -0.55 8.46 7.66 2oohA1 ARG 88 HA -0.04 0.25 0.34 -0.75 4.34 4.13 2oohA1 ARG 88 HB2 -0.05 0.17 0.00 -0.04 1.90 1.99 2oohA1 ARG 88 HB3 -0.04 -0.11 0.20 -0.04 1.80 1.81 2oohA1 ARG 88 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.58 2oohA1 ARG 88 HG3 -0.06 0.07 -0.30 -0.04 1.67 1.34 2oohA1 ILE 89 H -0.04 0.33 -0.20 -0.55 8.25 7.79 2oohA1 ILE 89 HA -0.06 0.14 0.71 -0.75 4.18 4.22 2oohA1 ILE 89 HB -0.03 -0.07 -0.28 -0.04 1.89 1.47 2oohA1 ILE 89 HG12 -0.05 -0.06 -0.28 -0.04 1.49 1.05 2oohA1 ILE 89 HG13 -0.05 0.16 -0.48 -0.04 1.21 0.79 2oohA1 ILE 89 HG23 -0.09 0.05 -0.45 -0.04 0.93 0.40 2oohA1 ILE 89 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.58 2oohA1 SER 90 H -0.08 0.20 0.06 -0.55 8.46 8.10 2oohA1 SER 90 HA -0.05 0.11 0.40 -0.75 4.49 4.19 2oohA1 SER 90 HB2 -0.07 0.07 0.09 -0.04 3.95 4.00 2oohA1 SER 90 HB3 -0.11 0.02 0.07 -0.04 3.93 3.86 2oohA1 PRO 91 HA -0.04 0.11 0.38 -0.51 4.44 4.38 2oohA1 PRO 91 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 2oohA1 PRO 91 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2oohA1 PRO 91 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 2oohA1 PRO 91 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 2oohA1 PRO 91 HD2 -0.04 0.05 0.21 -0.04 3.68 3.85 2oohA1 PRO 91 HD3 -0.02 0.22 0.19 -0.04 3.65 4.00 2oohA1 ASP 92 H -0.09 0.09 -0.38 -0.55 8.40 7.48 2oohA1 ASP 92 HA -0.07 0.19 0.70 -0.75 4.63 4.69 2oohA1 ASP 92 HB2 -0.04 0.01 0.15 -0.04 2.71 2.80 2oohA1 ASP 92 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 2oohA1 ARG 93 H -0.28 0.48 -0.53 -0.55 8.46 7.58 2oohA1 ARG 93 HA -1.72 0.13 0.75 -0.75 4.34 2.74 2oohA1 ARG 93 HB2 -0.33 0.13 0.11 -0.04 1.90 1.78 2oohA1 ARG 93 HB3 -0.57 -0.03 0.25 -0.04 1.80 1.40 2oohA1 ARG 93 HG2 -0.43 0.02 -0.08 -0.04 1.67 1.15 2oohA1 ARG 93 HG3 -0.27 -0.15 -0.33 -0.04 1.67 0.88 2oohA1 ARG 93 HD2 -0.11 -0.08 -0.06 -0.04 3.22 2.93 2oohA1 ARG 93 HD3 -0.15 -0.00 0.00 -0.04 3.22 3.03 2oohA1 VAL 94 H -0.32 0.28 -0.25 -0.55 8.24 7.40 2oohA1 VAL 94 HA -0.07 0.27 1.01 -0.75 4.13 4.59 2oohA1 VAL 94 HB -0.01 0.12 0.08 -0.04 2.12 2.28 2oohA1 VAL 94 HG13 0.09 -0.03 -0.25 -0.04 0.97 0.74 2oohA1 VAL 94 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 2oohA1 TYR 95 H 0.21 0.63 0.35 -0.55 8.29 8.92 2oohA1 TYR 95 HA 0.13 0.16 0.87 -0.75 4.56 4.97 2oohA1 TYR 95 HB2 0.17 0.02 0.19 -0.04 3.06 3.39 2oohA1 TYR 95 HB3 0.07 -0.02 -0.01 -0.04 2.98 2.97 2oohA1 TYR 95 HD2 0.05 0.04 0.07 -0.04 7.15 7.27 2oohA1 TYR 95 HE2 -0.11 -0.02 0.00 -0.04 6.85 6.68 2oohA1 ILE 96 H 0.15 0.24 0.07 -0.55 8.25 8.16 2oohA1 ILE 96 HA -0.01 0.22 0.84 -0.75 4.18 4.48 2oohA1 ILE 96 HB -0.06 -0.02 0.04 -0.04 1.89 1.81 2oohA1 ILE 96 HG12 0.16 0.03 -0.20 -0.04 1.49 1.43 2oohA1 ILE 96 HG13 0.12 -0.07 -0.66 -0.04 1.21 0.56 2oohA1 ILE 96 HG23 -0.45 -0.01 -0.34 -0.04 0.93 0.10 2oohA1 ILE 96 HD13 0.15 0.00 -0.15 -0.04 0.88 0.85 2oohA1 ASN 97 H -0.10 0.71 0.27 -0.55 8.53 8.87 2oohA1 ASN 97 HA -0.22 0.08 0.80 -0.75 4.76 4.68 2oohA1 ASN 97 HB2 0.03 0.04 0.22 -0.04 2.88 3.12 2oohA1 ASN 97 HB3 -0.45 0.02 -0.02 -0.04 2.79 2.31 2oohA1 ASN 97 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2oohA1 ASN 97 HD22 0.09 0.01 -0.01 -0.04 7.74 7.79 2oohA1 TYR 98 H -0.14 0.16 0.20 -0.55 8.29 7.95 2oohA1 TYR 98 HA -0.11 0.27 0.93 -0.75 4.56 4.90 2oohA1 TYR 98 HB2 -0.10 -0.05 0.11 -0.04 3.06 2.98 2oohA1 TYR 98 HB3 -0.02 -0.00 -0.02 -0.04 2.98 2.90 2oohA1 TYR 98 HD2 0.03 0.04 0.01 -0.04 7.15 7.19 2oohA1 TYR 98 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 2oohA1 TYR 99 H 0.06 0.71 0.37 -0.55 8.29 8.87 2oohA1 TYR 99 HA -0.00 0.14 0.96 -0.75 4.56 4.90 2oohA1 TYR 99 HB2 -0.35 -0.03 0.13 -0.04 3.06 2.76 2oohA1 TYR 99 HB3 -0.01 0.00 -0.07 -0.04 2.98 2.86 2oohA1 TYR 99 HD2 -0.43 0.03 -0.14 -0.04 7.15 6.57 2oohA1 TYR 99 HE2 -0.09 0.01 -0.07 -0.04 6.85 6.65 2oohA1 ASP 100 H 0.10 0.18 0.08 -0.55 8.40 8.21 2oohA1 ASP 100 HA 0.09 0.28 0.82 -0.75 4.63 5.06 2oohA1 ASP 100 HB2 0.05 -0.03 0.04 -0.04 2.71 2.72 2oohA1 ASP 100 HB3 0.05 -0.02 0.20 -0.04 2.70 2.90 2oohA1 MET 101 H 0.10 0.66 0.24 -0.55 8.47 8.92 2oohA1 MET 101 HA 0.10 0.08 0.63 -0.75 4.52 4.57 2oohA1 MET 101 HB2 0.07 -0.03 -0.20 -0.04 2.15 1.96 2oohA1 MET 101 HB3 0.08 0.08 -0.16 -0.04 2.03 2.00 2oohA1 MET 101 HG2 0.20 0.02 -0.10 -0.04 2.63 2.71 2oohA1 MET 101 HG3 0.15 0.03 -0.13 -0.04 2.56 2.57 2oohA1 MET 101 HE3 0.06 0.00 -0.03 -0.04 2.10 2.08 2oohA1 ASN 102 H 0.06 0.15 0.15 -0.55 8.53 8.35 2oohA1 ASN 102 HA 0.04 0.11 0.55 -0.75 4.76 4.70 2oohA1 ASN 102 HB2 0.04 0.00 0.13 -0.04 2.88 3.01 2oohA1 ASN 102 HB3 0.05 -0.04 0.09 -0.04 2.79 2.85 2oohA1 ASN 102 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 2oohA1 ASN 102 HD22 0.03 0.06 0.04 -0.04 7.74 7.82 2oohA1 ALA 103 H 0.04 0.20 0.14 -0.55 8.40 8.24 2oohA1 ALA 103 HA 0.10 0.16 0.31 -0.75 4.34 4.16 2oohA1 ALA 103 HB3 0.09 0.02 -0.10 -0.04 1.41 1.39 2oohA1 ALA 104 H 0.06 0.07 -0.28 -0.55 8.40 7.70 2oohA1 ALA 104 HA 0.06 0.03 0.42 -0.75 4.34 4.09 2oohA1 ALA 104 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 2oohA1 ASN 105 H 0.07 0.44 -0.55 -0.55 8.53 7.94 2oohA1 ASN 105 HA 0.04 0.19 0.78 -0.75 4.76 5.02 2oohA1 ASN 105 HB2 0.06 -0.00 0.09 -0.04 2.88 2.98 2oohA1 ASN 105 HB3 0.04 0.01 0.17 -0.04 2.79 2.97 2oohA1 ASN 105 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 2oohA1 ASN 105 HD22 0.05 -0.06 0.04 -0.04 7.74 7.73 2oohA1 VAL 106 H 0.12 0.33 -0.35 -0.55 8.24 7.79 2oohA1 VAL 106 HA 0.10 0.17 0.94 -0.75 4.13 4.58 2oohA1 VAL 106 HB 0.33 -0.05 0.11 -0.04 2.12 2.48 2oohA1 VAL 106 HG13 0.25 0.02 -0.16 -0.04 0.97 1.03 2oohA1 VAL 106 HG23 0.08 0.02 -0.29 -0.04 0.95 0.73 2oohA1 GLY 107 H 0.07 0.13 0.06 -0.55 8.43 8.14 2oohA1 GLY 107 HA2 0.00 0.26 0.86 -0.51 4.01 4.63 2oohA1 GLY 107 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 2oohA1 TRP 108 H -0.05 0.81 0.20 -0.55 7.97 8.39 2oohA1 TRP 108 HA -0.08 0.01 0.46 -0.75 4.62 4.25 2oohA1 TRP 108 HB2 0.00 0.15 -0.10 -0.04 3.23 3.24 2oohA1 TRP 108 HB3 -0.73 -0.00 -0.19 -0.04 3.23 2.27 2oohA1 TRP 108 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 2oohA1 TRP 108 HE1 0.04 0.02 -0.02 -0.04 10.20 10.20 2oohA1 TRP 108 HE3 -0.64 0.00 -0.22 -0.04 7.59 6.69 2oohA1 TRP 108 HZ2 0.05 -0.01 -0.04 -0.04 7.44 7.40 2oohA1 TRP 108 HZ3 -0.07 0.01 -0.08 -0.04 7.13 6.95 2oohA1 TRP 108 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.11 2oohA1 ASN 109 H -0.63 0.15 0.10 -0.55 8.53 7.61 2oohA1 ASN 109 HA -0.60 0.02 0.35 -0.75 4.76 3.78 2oohA1 ASN 109 HB2 -2.81 -0.00 -0.11 -0.04 2.88 -0.09 2oohA1 ASN 109 HB3 -1.36 0.16 -0.12 -0.04 2.79 1.43 2oohA1 ASN 109 HD21 -0.36 -0.02 0.01 -0.04 7.03 6.63 2oohA1 ASN 109 HD22 -0.67 0.03 0.01 -0.04 7.74 7.06 2oohA1 ASN 110 H -0.23 0.04 -0.11 -0.55 8.53 7.69 2oohA1 ASN 110 HA -0.13 -0.03 0.28 -0.75 4.76 4.13 2oohA1 ASN 110 HB2 -0.17 0.29 0.07 -0.04 2.88 3.02 2oohA1 ASN 110 HB3 -0.11 -0.03 0.17 -0.04 2.79 2.78 2oohA1 ASN 110 HD21 -0.11 -0.00 -0.02 -0.04 7.03 6.86 2oohA1 ASN 110 HD22 -0.11 0.01 0.04 -0.04 7.74 7.64 2oohA1 SER 111 H -0.19 0.41 -0.55 -0.55 8.46 7.58 2oohA1 SER 111 HA -0.07 0.10 0.67 -0.75 4.49 4.43 2oohA1 SER 111 HB2 -0.10 0.02 -0.17 -0.04 3.95 3.66 2oohA1 SER 111 HB3 -0.11 0.13 0.04 -0.04 3.93 3.94 2oohA1 THR 112 H -0.06 0.22 0.20 -0.55 8.28 8.10 2oohA1 THR 112 HA -0.08 0.27 1.01 -0.75 4.39 4.84 2oohA1 THR 112 HB 0.05 0.07 0.10 -0.04 4.32 4.50 2oohA1 THR 112 HG23 0.00 0.00 -0.24 -0.04 1.22 0.95 2oohA1 PHE 113 H 0.15 0.46 0.26 -0.55 8.34 8.66 2oohA1 PHE 113 HA 0.07 0.17 0.56 -0.75 4.62 4.67 2oohA1 PHE 113 HB2 -0.00 0.02 0.19 -0.04 3.15 3.31 2oohA1 PHE 113 HB3 -0.03 -0.06 0.12 -0.04 3.06 3.06 2oohA1 PHE 113 HD2 -0.05 0.02 0.02 -0.04 7.28 7.23 2oohA1 PHE 113 HE2 -0.40 0.01 -0.12 -0.04 7.38 6.83 2oohA1 PHE 113 HZ -1.16 0.01 -0.08 -0.04 7.32 6.05 2oohA1 ALA 114 H 0.09 0.07 -0.47 -0.55 8.40 7.55 2oohA1 ALA 114 HA 0.08 0.06 0.13 -0.75 4.34 3.86 2oohA1 ALA 114 HB3 0.05 -0.01 -0.06 -0.04 1.41 1.34