============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 7 1.000 52.528 -16.495 69.863 -99.200 -91.000 TYR 27 0.840 50.429 -6.068 64.300 -99.200 -91.000 PHE 32 1.000 56.290 -2.767 65.230 -99.200 -91.000 HIS 50 0.900 49.116 -18.329 74.257 -99.200 -91.000 TYR 51 0.840 44.884 -18.036 75.919 -99.200 -91.000 HIS 54 0.900 43.976 -15.580 81.421 -99.200 -91.000 PHE 59 1.000 38.507 -16.180 81.279 -99.200 -91.000 PHE 60 1.000 42.513 -23.090 81.513 -99.200 -91.000 PHE 66 1.000 37.948 -19.238 69.611 -99.200 -91.000 PHE 77 1.000 54.480 -8.886 62.462 -99.200 -91.000 PHE 107 1.000 38.861 -6.038 60.937 -99.200 -91.000 HIS 117 0.900 48.092 -13.988 73.184 -99.200 -91.000 TRP 132 1.040 52.115 -20.377 71.068 -99.200 -91.000 TRP6 132 1.020 50.149 -21.026 69.948 -99.200 -91.000 PHE 133 1.000 56.699 -19.222 65.641 -99.200 -91.000 TYR 149 0.840 63.869 0.705 63.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2befA1 VAL 6 HA -0.06 -0.00 0.21 -0.75 4.13 3.53 2befA1 VAL 6 HB -0.02 0.06 0.06 -0.04 2.12 2.18 2befA1 VAL 6 HG13 -0.02 -0.07 -0.10 -0.04 0.97 0.74 2befA1 VAL 6 HG23 -0.05 0.00 0.05 -0.04 0.95 0.92 2befA1 ASN 7 H -0.15 0.18 0.09 -0.55 8.53 8.11 2befA1 ASN 7 HA -0.10 0.02 0.55 -0.75 4.76 4.48 2befA1 ASN 7 HB2 -0.27 0.09 0.01 -0.04 2.88 2.67 2befA1 ASN 7 HB3 -0.60 -0.01 0.17 -0.04 2.79 2.32 2befA1 ASN 7 HD21 -0.39 0.00 0.01 -0.04 7.03 6.62 2befA1 ASN 7 HD22 -0.43 0.07 0.01 -0.04 7.74 7.36 2befA1 LYS 8 H -0.05 0.06 -0.55 -0.55 8.42 7.33 2befA1 LYS 8 HA -0.01 0.20 0.55 -0.75 4.32 4.30 2befA1 LYS 8 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.79 2befA1 LYS 8 HB3 -0.02 0.06 0.12 -0.04 1.79 1.91 2befA1 LYS 8 HG2 -0.05 -0.16 -0.05 -0.04 1.46 1.16 2befA1 LYS 8 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.42 2befA1 LYS 8 HD2 -0.02 0.08 -0.01 -0.04 1.69 1.69 2befA1 LYS 8 HD3 -0.03 0.02 -0.19 -0.04 1.68 1.44 2befA1 LYS 8 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 2befA1 LYS 8 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2befA1 GLU 9 H -0.00 0.14 -0.55 -0.55 8.60 7.64 2befA1 GLU 9 HA -0.01 0.07 0.60 -0.75 4.29 4.19 2befA1 GLU 9 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2befA1 GLU 9 HB3 -0.01 0.13 0.09 -0.04 1.99 2.16 2befA1 GLU 9 HG2 -0.04 0.05 -0.25 -0.04 2.34 2.06 2befA1 GLU 9 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 2befA1 ARG 10 H -0.02 0.13 0.22 -0.55 8.46 8.24 2befA1 ARG 10 HA -0.04 0.42 1.11 -0.75 4.34 5.08 2befA1 ARG 10 HB2 -0.02 -0.08 -0.03 -0.04 1.90 1.73 2befA1 ARG 10 HB3 -0.04 0.04 -0.01 -0.04 1.80 1.75 2befA1 ARG 10 HG2 -0.03 0.04 -0.29 -0.04 1.67 1.36 2befA1 ARG 10 HG3 -0.02 0.09 -0.32 -0.04 1.67 1.38 2befA1 ARG 10 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.06 2befA1 ARG 10 HD3 -0.05 -0.02 -0.12 -0.04 3.22 2.98 2befA1 THR 11 H -0.04 0.52 0.33 -0.55 8.28 8.54 2befA1 THR 11 HA 0.02 0.07 0.85 -0.75 4.39 4.58 2befA1 THR 11 HB -0.09 -0.07 -0.39 -0.04 4.32 3.73 2befA1 THR 11 HG23 -0.13 0.03 -0.26 -0.04 1.22 0.82 2befA1 PHE 12 H 0.14 0.09 0.20 -0.55 8.34 8.21 2befA1 PHE 12 HA -0.06 0.38 1.19 -0.75 4.62 5.37 2befA1 PHE 12 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 2befA1 PHE 12 HB3 0.05 -0.14 0.15 -0.04 3.06 3.08 2befA1 PHE 12 HD2 0.12 -0.07 -0.19 -0.04 7.28 7.10 2befA1 PHE 12 HE2 -0.41 -0.03 -0.18 -0.04 7.38 6.72 2befA1 PHE 12 HZ -2.37 -0.02 -0.11 -0.04 7.32 4.78 2befA1 LEU 13 H -0.54 0.63 0.31 -0.55 8.37 8.23 2befA1 LEU 13 HA -0.33 0.29 1.00 -0.75 4.35 4.56 2befA1 LEU 13 HB2 -0.24 -0.03 0.02 -0.04 1.64 1.35 2befA1 LEU 13 HB3 -0.22 0.06 0.04 -0.04 1.64 1.47 2befA1 LEU 13 HG -0.22 -0.15 -0.37 -0.04 1.64 0.86 2befA1 LEU 13 HD13 -0.60 0.00 -0.12 -0.04 0.93 0.17 2befA1 LEU 13 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 2befA1 ALA 14 H -0.20 0.61 0.32 -0.55 8.40 8.58 2befA1 ALA 14 HA -0.39 0.29 0.85 -0.75 4.34 4.34 2befA1 ALA 14 HB3 -0.42 -0.00 -0.04 -0.04 1.41 0.90 2befA1 VAL 15 H -0.11 0.59 0.27 -0.55 8.24 8.44 2befA1 VAL 15 HA 0.00 0.16 0.84 -0.75 4.13 4.38 2befA1 VAL 15 HB -0.02 -0.12 0.23 -0.04 2.12 2.17 2befA1 VAL 15 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 2befA1 VAL 15 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2befA1 LYS 16 H 0.06 0.48 0.14 -0.55 8.42 8.55 2befA1 LYS 16 HA -0.00 0.18 0.52 -0.75 4.32 4.27 2befA1 LYS 16 HB2 0.21 -0.16 -0.13 -0.04 1.87 1.74 2befA1 LYS 16 HB3 0.13 0.05 0.02 -0.04 1.79 1.95 2befA1 LYS 16 HG2 0.19 0.05 -0.11 -0.04 1.46 1.55 2befA1 LYS 16 HG3 0.16 0.04 -0.25 -0.04 1.46 1.37 2befA1 LYS 16 HD2 0.24 -0.11 -0.38 -0.04 1.69 1.40 2befA1 LYS 16 HD3 0.46 0.01 -0.13 -0.04 1.68 1.99 2befA1 LYS 16 HE2 0.42 -0.01 -0.14 -0.04 2.99 3.23 2befA1 LYS 16 HE3 0.32 0.05 -0.43 -0.04 2.99 2.89 2befA1 PRO 17 HA -0.05 0.31 0.28 -0.51 4.44 4.47 2befA1 PRO 17 HB2 -0.39 -0.04 -0.03 -0.04 2.28 1.78 2befA1 PRO 17 HB3 -0.15 0.02 -0.04 -0.04 2.02 1.80 2befA1 PRO 17 HG2 -0.56 0.20 0.03 -0.04 2.03 1.66 2befA1 PRO 17 HG3 -0.20 0.28 -0.08 -0.04 2.03 2.00 2befA1 PRO 17 HD2 -0.94 0.01 0.07 -0.04 3.68 2.78 2befA1 PRO 17 HD3 -0.22 0.11 0.20 -0.04 3.65 3.70 2befA1 ASP 18 H 0.31 0.07 -0.30 -0.55 8.40 7.94 2befA1 ASP 18 HA 0.15 0.14 0.49 -0.75 4.63 4.65 2befA1 ASP 18 HB2 0.11 0.08 0.02 -0.04 2.71 2.87 2befA1 ASP 18 HB3 0.30 0.05 0.07 -0.04 2.70 3.08 2befA1 GLY 19 H 0.09 0.15 -0.10 -0.55 8.43 8.03 2befA1 GLY 19 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 2befA1 GLY 19 HA3 0.01 0.12 0.29 -0.51 4.01 3.92 2befA1 VAL 20 H 0.02 0.43 -0.42 -0.55 8.24 7.72 2befA1 VAL 20 HA -0.01 -0.10 0.49 -0.75 4.13 3.76 2befA1 VAL 20 HB -0.00 0.21 0.06 -0.04 2.12 2.35 2befA1 VAL 20 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.78 2befA1 VAL 20 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.75 2befA1 ALA 21 H 0.02 0.48 -0.10 -0.55 8.40 8.26 2befA1 ALA 21 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2befA1 ALA 21 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 2befA1 ARG 22 H 0.00 0.35 -0.28 -0.55 8.46 7.98 2befA1 ARG 22 HA -0.00 0.14 0.77 -0.75 4.34 4.49 2befA1 ARG 22 HB2 -0.02 -0.00 0.06 -0.04 1.90 1.90 2befA1 ARG 22 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.80 2befA1 ARG 22 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2befA1 ARG 22 HG3 0.03 0.03 -0.00 -0.04 1.67 1.68 2befA1 ARG 22 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 2befA1 ARG 22 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.03 2befA1 GLY 23 H -0.02 0.32 -0.46 -0.55 8.43 7.72 2befA1 GLY 23 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 2befA1 GLY 23 HA3 -0.03 0.09 0.50 -0.51 4.01 4.06 2befA1 LEU 24 H -0.07 0.55 0.15 -0.55 8.37 8.46 2befA1 LEU 24 HA -0.17 0.22 0.89 -0.75 4.35 4.54 2befA1 LEU 24 HB2 -0.15 0.05 0.06 -0.04 1.64 1.56 2befA1 LEU 24 HB3 -0.32 -0.07 0.11 -0.04 1.64 1.32 2befA1 LEU 24 HG -0.20 0.05 -0.38 -0.04 1.64 1.07 2befA1 LEU 24 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.57 2befA1 LEU 24 HD23 -0.78 0.02 -0.08 -0.04 0.89 0.01 2befA1 VAL 25 H -0.04 0.17 -0.05 -0.55 8.24 7.78 2befA1 VAL 25 HA -0.01 0.09 0.35 -0.75 4.13 3.81 2befA1 VAL 25 HB -0.01 -0.00 0.10 -0.04 2.12 2.17 2befA1 VAL 25 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2befA1 VAL 25 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 2befA1 GLY 26 H -0.01 0.17 -0.08 -0.55 8.43 7.96 2befA1 GLY 26 HA2 0.03 0.08 0.44 -0.51 4.01 4.05 2befA1 GLY 26 HA3 0.01 0.10 0.25 -0.51 4.01 3.86 2befA1 GLU 27 H -0.03 0.12 -0.33 -0.55 8.60 7.81 2befA1 GLU 27 HA 0.01 0.06 0.41 -0.75 4.29 4.02 2befA1 GLU 27 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 2befA1 GLU 27 HB3 -0.14 0.09 0.09 -0.04 1.99 1.99 2befA1 GLU 27 HG2 -0.21 0.04 -0.05 -0.04 2.34 2.08 2befA1 GLU 27 HG3 0.06 0.01 -0.33 -0.04 2.34 2.03 2befA1 ILE 28 H -0.01 0.41 -0.23 -0.55 8.25 7.87 2befA1 ILE 28 HA 0.07 0.05 0.37 -0.75 4.18 3.91 2befA1 ILE 28 HB 0.04 0.09 0.15 -0.04 1.89 2.13 2befA1 ILE 28 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 2befA1 ILE 28 HG13 -0.04 -0.01 0.00 -0.04 1.21 1.12 2befA1 ILE 28 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 2befA1 ILE 28 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2befA1 ILE 29 H 0.09 0.54 -0.03 -0.55 8.25 8.30 2befA1 ILE 29 HA 0.30 0.01 0.33 -0.75 4.18 4.06 2befA1 ILE 29 HB 0.10 0.04 0.14 -0.04 1.89 2.13 2befA1 ILE 29 HG12 0.17 -0.04 -0.00 -0.04 1.49 1.58 2befA1 ILE 29 HG13 0.09 0.21 0.08 -0.04 1.21 1.55 2befA1 ILE 29 HG23 0.21 -0.01 -0.09 -0.04 0.93 0.99 2befA1 ILE 29 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.82 2befA1 ALA 30 H 0.07 0.58 -0.27 -0.55 8.40 8.23 2befA1 ALA 30 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 2befA1 ALA 30 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2befA1 ARG 31 H -0.02 0.43 -0.19 -0.55 8.46 8.13 2befA1 ARG 31 HA -0.11 0.04 0.50 -0.75 4.34 4.02 2befA1 ARG 31 HB2 -0.27 0.13 0.14 -0.04 1.90 1.86 2befA1 ARG 31 HB3 -0.35 -0.02 0.01 -0.04 1.80 1.39 2befA1 ARG 31 HG2 -0.07 -0.04 0.04 -0.04 1.67 1.56 2befA1 ARG 31 HG3 -0.02 0.18 0.07 -0.04 1.67 1.86 2befA1 ARG 31 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2befA1 ARG 31 HD3 -0.09 0.03 -0.01 -0.04 3.22 3.11 2befA1 TYR 32 H -0.05 0.35 -0.26 -0.55 8.29 7.79 2befA1 TYR 32 HA -0.13 0.07 0.58 -0.75 4.56 4.33 2befA1 TYR 32 HB2 -0.69 0.17 0.08 -0.04 3.06 2.57 2befA1 TYR 32 HB3 -0.98 -0.07 -0.02 -0.04 2.98 1.86 2befA1 TYR 32 HD2 -0.10 0.12 -0.03 -0.04 7.15 7.10 2befA1 TYR 32 HE2 -0.07 -0.05 -0.07 -0.04 6.85 6.62 2befA1 GLU 33 H 0.08 0.36 -0.03 -0.55 8.60 8.46 2befA1 GLU 33 HA 0.14 0.19 0.58 -0.75 4.29 4.45 2befA1 GLU 33 HB2 0.07 0.03 0.18 -0.04 2.09 2.33 2befA1 GLU 33 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.98 2befA1 GLU 33 HG2 0.18 -0.01 0.07 -0.04 2.34 2.55 2befA1 GLU 33 HG3 0.27 0.08 0.04 -0.04 2.34 2.69 2befA1 LYS 34 H -0.03 0.51 -0.16 -0.55 8.42 8.18 2befA1 LYS 34 HA -0.05 0.03 0.42 -0.75 4.32 3.97 2befA1 LYS 34 HB2 -0.08 0.10 0.13 -0.04 1.87 1.99 2befA1 LYS 34 HB3 -0.06 -0.05 0.04 -0.04 1.79 1.68 2befA1 LYS 34 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 2befA1 LYS 34 HG3 -0.02 0.25 0.14 -0.04 1.46 1.79 2befA1 LYS 34 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.56 2befA1 LYS 34 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2befA1 LYS 34 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2befA1 LYS 34 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2befA1 LYS 35 H -0.14 0.18 -0.39 -0.55 8.42 7.52 2befA1 LYS 35 HA -0.20 0.02 0.40 -0.75 4.32 3.79 2befA1 LYS 35 HB2 -0.19 0.14 0.14 -0.04 1.87 1.92 2befA1 LYS 35 HB3 -0.28 0.02 0.12 -0.04 1.79 1.61 2befA1 LYS 35 HG2 -0.07 -0.07 -0.07 -0.04 1.46 1.20 2befA1 LYS 35 HG3 -0.79 -0.01 -0.20 -0.04 1.46 0.41 2befA1 LYS 35 HD2 -0.19 0.03 0.08 -0.04 1.69 1.57 2befA1 LYS 35 HD3 -0.12 0.02 0.00 -0.04 1.68 1.55 2befA1 LYS 35 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.91 2befA1 LYS 35 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2befA1 GLY 36 H -0.20 0.25 -0.32 -0.55 8.43 7.62 2befA1 GLY 36 HA2 -0.14 0.03 0.20 -0.51 4.01 3.60 2befA1 GLY 36 HA3 -0.32 0.16 0.93 -0.51 4.01 4.27 2befA1 PHE 37 H -0.19 0.36 0.19 -0.55 8.34 8.14 2befA1 PHE 37 HA 0.15 0.17 0.67 -0.75 4.62 4.86 2befA1 PHE 37 HB2 -0.04 0.04 0.05 -0.04 3.15 3.15 2befA1 PHE 37 HB3 0.24 -0.08 -0.07 -0.04 3.06 3.11 2befA1 PHE 37 HD2 0.10 0.07 -0.08 -0.04 7.28 7.33 2befA1 PHE 37 HE2 0.08 0.00 -0.18 -0.04 7.38 7.24 2befA1 PHE 37 HZ 0.04 0.01 -0.19 -0.04 7.32 7.14 2befA1 VAL 38 H 0.35 0.57 0.38 -0.55 8.24 8.99 2befA1 VAL 38 HA 0.19 0.16 0.87 -0.75 4.13 4.60 2befA1 VAL 38 HB 0.12 -0.03 0.05 -0.04 2.12 2.22 2befA1 VAL 38 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.72 2befA1 VAL 38 HG23 0.13 0.03 -0.15 -0.04 0.95 0.92 2befA1 LEU 39 H 0.01 0.18 0.17 -0.55 8.37 8.18 2befA1 LEU 39 HA -0.78 0.10 0.58 -0.75 4.35 3.50 2befA1 LEU 39 HB2 -0.24 0.02 0.13 -0.04 1.64 1.51 2befA1 LEU 39 HB3 -0.13 -0.00 0.23 -0.04 1.64 1.70 2befA1 LEU 39 HG -0.22 -0.01 -0.16 -0.04 1.64 1.21 2befA1 LEU 39 HD13 -0.67 0.02 0.03 -0.04 0.93 0.27 2befA1 LEU 39 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.78 2befA1 VAL 40 H -0.30 0.61 0.46 -0.55 8.24 8.46 2befA1 VAL 40 HA -0.11 0.17 0.96 -0.75 4.13 4.40 2befA1 VAL 40 HB -0.09 0.01 0.13 -0.04 2.12 2.12 2befA1 VAL 40 HG13 -0.05 0.04 -0.21 -0.04 0.97 0.71 2befA1 VAL 40 HG23 -0.16 0.02 -0.16 -0.04 0.95 0.62 2befA1 GLY 41 H -0.31 0.22 0.15 -0.55 8.43 7.94 2befA1 GLY 41 HA2 -0.13 0.29 0.76 -0.51 4.01 4.42 2befA1 GLY 41 HA3 -0.56 0.00 0.25 -0.51 4.01 3.20 2befA1 LEU 42 H 0.15 0.35 0.18 -0.55 8.37 8.49 2befA1 LEU 42 HA 0.12 0.25 0.83 -0.75 4.35 4.80 2befA1 LEU 42 HB2 -0.06 0.03 -0.14 -0.04 1.64 1.42 2befA1 LEU 42 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2befA1 LEU 42 HG 0.03 0.01 -0.23 -0.04 1.64 1.41 2befA1 LEU 42 HD13 -0.01 0.02 0.04 -0.04 0.93 0.95 2befA1 LEU 42 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 2befA1 LYS 43 H 0.12 0.62 0.34 -0.55 8.42 8.95 2befA1 LYS 43 HA 0.04 0.04 0.33 -0.75 4.32 3.98 2befA1 LYS 43 HB2 -0.00 -0.01 0.21 -0.04 1.87 2.03 2befA1 LYS 43 HB3 0.07 0.16 0.11 -0.04 1.79 2.09 2befA1 LYS 43 HG2 -0.17 -0.02 -0.18 -0.04 1.46 1.05 2befA1 LYS 43 HG3 -0.06 -0.06 -0.31 -0.04 1.46 1.00 2befA1 LYS 43 HD2 -0.12 -0.00 -0.08 -0.04 1.69 1.45 2befA1 LYS 43 HD3 -0.13 -0.00 -0.03 -0.04 1.68 1.48 2befA1 LYS 43 HE2 -1.51 -0.06 -0.12 -0.04 2.99 1.26 2befA1 LYS 43 HE3 -0.37 -0.03 -0.07 -0.04 2.99 2.48 2befA1 GLN 44 H 0.01 0.24 0.25 -0.55 8.47 8.43 2befA1 GLN 44 HA 0.02 0.28 1.18 -0.75 4.36 5.09 2befA1 GLN 44 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 2befA1 GLN 44 HB3 0.01 -0.03 0.10 -0.04 2.02 2.05 2befA1 GLN 44 HG2 0.01 0.01 -0.15 -0.04 2.40 2.22 2befA1 GLN 44 HG3 0.01 0.09 -0.04 -0.04 2.39 2.41 2befA1 GLN 44 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 2befA1 GLN 44 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2befA1 LEU 45 H 0.04 0.62 0.40 -0.55 8.37 8.88 2befA1 LEU 45 HA 0.00 0.10 0.68 -0.75 4.35 4.38 2befA1 LEU 45 HB2 -0.02 0.01 0.03 -0.04 1.64 1.63 2befA1 LEU 45 HB3 -0.00 0.06 -0.27 -0.04 1.64 1.39 2befA1 LEU 45 HG 0.13 -0.00 -0.33 -0.04 1.64 1.40 2befA1 LEU 45 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2befA1 LEU 45 HD23 0.21 0.02 -0.13 -0.04 0.89 0.95 2befA1 VAL 46 H -0.01 0.18 0.10 -0.55 8.24 7.96 2befA1 VAL 46 HA -0.00 0.27 0.73 -0.75 4.13 4.38 2befA1 VAL 46 HB -0.02 -0.07 0.13 -0.04 2.12 2.11 2befA1 VAL 46 HG13 -0.03 0.05 -0.16 -0.04 0.97 0.79 2befA1 VAL 46 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.74 2befA1 PRO 47 HA -0.16 -0.06 0.42 -0.51 4.44 4.13 2befA1 PRO 47 HB2 -0.04 0.02 -0.16 -0.04 2.28 2.06 2befA1 PRO 47 HB3 -0.16 -0.07 -0.00 -0.04 2.02 1.74 2befA1 PRO 47 HG2 0.11 0.27 0.10 -0.04 2.03 2.46 2befA1 PRO 47 HG3 0.26 -0.06 0.03 -0.04 2.03 2.22 2befA1 PRO 47 HD2 -0.02 0.17 0.29 -0.04 3.68 4.08 2befA1 PRO 47 HD3 0.03 0.21 0.30 -0.04 3.65 4.15 2befA1 THR 48 H -0.20 0.05 0.20 -0.55 8.28 7.78 2befA1 THR 48 HA -0.08 0.19 0.59 -0.75 4.39 4.33 2befA1 THR 48 HB -0.16 0.07 0.20 -0.04 4.32 4.39 2befA1 THR 48 HG23 -0.12 -0.15 0.03 -0.04 1.22 0.94 2befA1 LYS 49 H -0.05 0.21 0.17 -0.55 8.42 8.19 2befA1 LYS 49 HA -0.04 0.17 0.48 -0.75 4.32 4.17 2befA1 LYS 49 HB2 -0.03 0.10 0.13 -0.04 1.87 2.03 2befA1 LYS 49 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 2befA1 LYS 49 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 2befA1 LYS 49 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 2befA1 LYS 49 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 2befA1 LYS 49 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2befA1 LYS 49 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2befA1 LYS 49 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2befA1 ASP 50 H -0.07 0.09 -0.18 -0.55 8.40 7.70 2befA1 ASP 50 HA -0.02 0.13 0.44 -0.75 4.63 4.42 2befA1 ASP 50 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.62 2befA1 ASP 50 HB3 -0.07 0.07 -0.06 -0.04 2.70 2.60 2befA1 LEU 51 H -0.16 0.10 -0.30 -0.55 8.37 7.46 2befA1 LEU 51 HA -0.26 0.12 0.44 -0.75 4.35 3.89 2befA1 LEU 51 HB2 -0.38 -0.01 0.09 -0.04 1.64 1.30 2befA1 LEU 51 HB3 -0.38 0.08 0.14 -0.04 1.64 1.44 2befA1 LEU 51 HG -1.32 0.00 -0.19 -0.04 1.64 0.09 2befA1 LEU 51 HD13 -1.03 0.01 -0.08 -0.04 0.93 -0.21 2befA1 LEU 51 HD23 -0.96 -0.01 -0.00 -0.04 0.89 -0.11 2befA1 ALA 52 H -0.12 0.51 -0.14 -0.55 8.40 8.10 2befA1 ALA 52 HA 0.04 0.04 0.32 -0.75 4.34 3.98 2befA1 ALA 52 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2befA1 GLU 53 H 0.02 0.33 -0.42 -0.55 8.60 7.98 2befA1 GLU 53 HA 0.26 0.06 0.35 -0.75 4.29 4.20 2befA1 GLU 53 HB2 0.08 0.07 0.05 -0.04 2.09 2.24 2befA1 GLU 53 HB3 0.24 -0.03 -0.07 -0.04 1.99 2.09 2befA1 GLU 53 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 2befA1 GLU 53 HG3 0.01 0.23 0.05 -0.04 2.34 2.58 2befA1 SER 54 H 0.02 0.37 -0.22 -0.55 8.46 8.08 2befA1 SER 54 HA 0.04 0.04 0.58 -0.75 4.49 4.40 2befA1 SER 54 HB2 -0.06 0.06 0.05 -0.04 3.95 3.96 2befA1 SER 54 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.84 2befA1 HIS 55 H 0.06 0.67 -0.10 -0.55 8.41 8.50 2befA1 HIS 55 HA -0.02 0.01 0.42 -0.75 4.63 4.29 2befA1 HIS 55 HB2 0.00 0.05 0.05 -0.04 3.26 3.33 2befA1 HIS 55 HB3 -0.17 0.08 0.10 -0.04 3.20 3.18 2befA1 HIS 55 HD2 -2.04 0.01 -0.16 -0.04 6.97 4.73 2befA1 HIS 55 HE1 -0.21 -0.04 -0.11 -0.04 7.75 7.34 2befA1 TYR 56 H 0.22 0.49 -0.32 -0.55 8.29 8.14 2befA1 TYR 56 HA 0.08 0.12 0.69 -0.75 4.56 4.70 2befA1 TYR 56 HB2 0.30 0.22 0.07 -0.04 3.06 3.61 2befA1 TYR 56 HB3 0.50 -0.12 0.11 -0.04 2.98 3.43 2befA1 TYR 56 HD2 0.26 0.03 -0.06 -0.04 7.15 7.33 2befA1 TYR 56 HE2 0.23 -0.00 -0.07 -0.04 6.85 6.97 2befA1 ALA 57 H 0.10 0.43 -0.66 -0.55 8.40 7.72 2befA1 ALA 57 HA 0.08 0.09 0.31 -0.75 4.34 4.06 2befA1 ALA 57 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2befA1 GLU 58 H -0.08 0.17 -0.34 -0.55 8.60 7.80 2befA1 GLU 58 HA -0.12 0.09 0.43 -0.75 4.29 3.93 2befA1 GLU 58 HB2 -0.16 -0.01 0.12 -0.04 2.09 1.99 2befA1 GLU 58 HB3 -0.12 0.00 0.07 -0.04 1.99 1.90 2befA1 GLU 58 HG2 -0.36 0.02 -0.07 -0.04 2.34 1.90 2befA1 GLU 58 HG3 -1.19 0.01 -0.23 -0.04 2.34 0.89 2befA1 HIS 59 H -0.04 0.64 -0.38 -0.55 8.41 8.09 2befA1 HIS 59 HA -0.07 0.17 0.91 -0.75 4.63 4.88 2befA1 HIS 59 HB2 0.22 0.13 0.02 -0.04 3.26 3.59 2befA1 HIS 59 HB3 -0.13 -0.12 0.15 -0.04 3.20 3.05 2befA1 HIS 59 HD2 0.29 0.05 -0.01 -0.04 6.97 7.25 2befA1 HIS 59 HE1 0.17 0.00 -0.05 -0.04 7.75 7.82 2befA1 LYS 60 H -0.29 0.50 -0.15 -0.55 8.42 7.93 2befA1 LYS 60 HA -2.31 0.05 0.34 -0.75 4.32 1.65 2befA1 LYS 60 HB2 -0.73 -0.03 0.12 -0.04 1.87 1.19 2befA1 LYS 60 HB3 -0.41 0.17 0.20 -0.04 1.79 1.71 2befA1 LYS 60 HG2 -0.21 0.03 0.01 -0.04 1.46 1.25 2befA1 LYS 60 HG3 -0.26 -0.02 -0.26 -0.04 1.46 0.88 2befA1 LYS 60 HD2 -0.11 0.03 0.03 -0.04 1.69 1.60 2befA1 LYS 60 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.48 2befA1 LYS 60 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.81 2befA1 LYS 60 HE3 -0.18 0.01 0.02 -0.04 2.99 2.80 2befA1 GLU 61 H -0.25 0.05 -0.47 -0.55 8.60 7.38 2befA1 GLU 61 HA -0.17 0.23 0.82 -0.75 4.29 4.41 2befA1 GLU 61 HB2 -0.10 -0.00 -0.00 -0.04 2.09 1.94 2befA1 GLU 61 HB3 -0.08 -0.01 0.08 -0.04 1.99 1.94 2befA1 GLU 61 HG2 -0.11 0.06 -0.10 -0.04 2.34 2.14 2befA1 GLU 61 HG3 -0.14 -0.04 -0.16 -0.04 2.34 1.96 2befA1 ARG 62 H -0.26 0.37 -0.16 -0.55 8.46 7.86 2befA1 ARG 62 HA -0.15 0.15 0.51 -0.75 4.34 4.10 2befA1 ARG 62 HB2 -0.71 0.13 0.18 -0.04 1.90 1.45 2befA1 ARG 62 HB3 -0.72 -0.08 0.10 -0.04 1.80 1.06 2befA1 ARG 62 HG2 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2befA1 ARG 62 HG3 0.02 0.02 0.10 -0.04 1.67 1.77 2befA1 ARG 62 HD2 0.31 -0.03 0.04 -0.04 3.22 3.49 2befA1 ARG 62 HD3 0.07 0.02 0.05 -0.04 3.22 3.31 2befA1 PRO 63 HA -0.02 0.13 0.48 -0.51 4.44 4.52 2befA1 PRO 63 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 2befA1 PRO 63 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 2befA1 PRO 63 HG2 0.14 -0.03 0.10 -0.04 2.03 2.20 2befA1 PRO 63 HG3 0.06 0.08 0.10 -0.04 2.03 2.22 2befA1 PRO 63 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 2befA1 PRO 63 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 2befA1 PHE 64 H -0.32 0.13 -0.25 -0.55 8.34 7.35 2befA1 PHE 64 HA 0.02 0.14 0.62 -0.75 4.62 4.65 2befA1 PHE 64 HB2 -0.03 0.00 0.10 -0.04 3.15 3.18 2befA1 PHE 64 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 2befA1 PHE 64 HD2 -0.04 -0.03 -0.16 -0.04 7.28 7.01 2befA1 PHE 64 HE2 -0.20 0.02 -0.04 -0.04 7.38 7.13 2befA1 PHE 64 HZ -0.31 0.02 -0.02 -0.04 7.32 6.97 2befA1 PHE 65 H -0.14 0.46 -0.40 -0.55 8.34 7.71 2befA1 PHE 65 HA -0.04 0.02 0.36 -0.75 4.62 4.21 2befA1 PHE 65 HB2 -0.23 0.25 0.10 -0.04 3.15 3.23 2befA1 PHE 65 HB3 -0.10 0.04 0.05 -0.04 3.06 3.01 2befA1 PHE 65 HD2 0.03 -0.02 -0.15 -0.04 7.28 7.10 2befA1 PHE 65 HE2 0.10 0.04 -0.15 -0.04 7.38 7.32 2befA1 PHE 65 HZ 0.06 0.01 -0.05 -0.04 7.32 7.29 2befA1 GLY 66 H 0.13 0.25 -0.09 -0.55 8.43 8.17 2befA1 GLY 66 HA2 -0.08 0.08 0.41 -0.51 4.01 3.91 2befA1 GLY 66 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 2befA1 GLY 67 H 0.06 0.12 -0.35 -0.55 8.43 7.72 2befA1 GLY 67 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 2befA1 GLY 67 HA3 0.06 0.04 0.26 -0.51 4.01 3.86 2befA1 LEU 68 H 0.08 0.52 -0.09 -0.55 8.37 8.32 2befA1 LEU 68 HA 0.12 0.01 0.42 -0.75 4.35 4.15 2befA1 LEU 68 HB2 0.18 0.02 0.08 -0.04 1.64 1.89 2befA1 LEU 68 HB3 0.01 0.08 0.19 -0.04 1.64 1.87 2befA1 LEU 68 HG -0.10 0.01 -0.23 -0.04 1.64 1.28 2befA1 LEU 68 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 2befA1 LEU 68 HD23 -0.44 -0.01 -0.05 -0.04 0.89 0.35 2befA1 VAL 69 H -0.16 0.72 -0.06 -0.55 8.24 8.18 2befA1 VAL 69 HA 0.02 -0.01 0.38 -0.75 4.13 3.77 2befA1 VAL 69 HB -0.35 0.14 0.10 -0.04 2.12 1.96 2befA1 VAL 69 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 2befA1 VAL 69 HG23 -0.64 -0.01 -0.13 -0.04 0.95 0.13 2befA1 SER 70 H 0.01 0.37 -0.36 -0.55 8.46 7.94 2befA1 SER 70 HA 0.01 0.05 0.41 -0.75 4.49 4.20 2befA1 SER 70 HB2 0.06 0.07 0.09 -0.04 3.95 4.13 2befA1 SER 70 HB3 0.05 -0.04 -0.03 -0.04 3.93 3.87 2befA1 PHE 71 H 0.21 0.38 -0.19 -0.55 8.34 8.19 2befA1 PHE 71 HA 0.02 0.08 0.67 -0.75 4.62 4.64 2befA1 PHE 71 HB2 0.02 -0.03 0.11 -0.04 3.15 3.21 2befA1 PHE 71 HB3 0.03 0.15 0.24 -0.04 3.06 3.43 2befA1 PHE 71 HD2 0.04 0.04 0.03 -0.04 7.28 7.35 2befA1 PHE 71 HE2 0.05 -0.03 -0.04 -0.04 7.38 7.31 2befA1 PHE 71 HZ 0.04 -0.31 -0.01 -0.04 7.32 7.00 2befA1 ILE 72 H 0.12 0.58 0.06 -0.55 8.25 8.47 2befA1 ILE 72 HA -0.37 -0.02 0.36 -0.75 4.18 3.39 2befA1 ILE 72 HB 0.19 0.15 0.13 -0.04 1.89 2.31 2befA1 ILE 72 HG12 0.55 -0.02 -0.02 -0.04 1.49 1.97 2befA1 ILE 72 HG13 0.15 -0.02 0.03 -0.04 1.21 1.34 2befA1 ILE 72 HG23 0.13 -0.00 -0.14 -0.04 0.93 0.87 2befA1 ILE 72 HD13 0.15 -0.00 -0.00 -0.04 0.88 0.99 2befA1 THR 73 H -0.03 0.18 -0.76 -0.55 8.28 7.12 2befA1 THR 73 HA -0.04 0.21 0.83 -0.75 4.39 4.64 2befA1 THR 73 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 2befA1 THR 73 HG23 -0.03 -0.06 -0.36 -0.04 1.22 0.72 2befA1 SER 74 H -0.11 0.57 -0.18 -0.55 8.46 8.20 2befA1 SER 74 HA -0.01 0.07 0.70 -0.75 4.49 4.50 2befA1 SER 74 HB2 0.03 -0.11 0.16 -0.04 3.95 4.00 2befA1 SER 74 HB3 0.04 0.14 0.24 -0.04 3.93 4.31 2befA1 GLY 75 H -0.09 0.29 -0.20 -0.55 8.43 7.89 2befA1 GLY 75 HA2 -0.02 0.05 0.41 -0.51 4.01 3.94 2befA1 GLY 75 HA3 -0.04 0.02 0.33 -0.51 4.01 3.82 2befA1 PRO 76 HA -0.00 0.20 0.48 -0.51 4.44 4.60 2befA1 PRO 76 HB2 -0.01 -0.02 -0.14 -0.04 2.28 2.07 2befA1 PRO 76 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 2befA1 PRO 76 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2befA1 PRO 76 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 2befA1 PRO 76 HD2 -0.02 0.09 0.13 -0.04 3.68 3.85 2befA1 PRO 76 HD3 -0.01 0.12 0.24 -0.04 3.65 3.96 2befA1 VAL 77 H 0.02 0.57 0.47 -0.55 8.24 8.75 2befA1 VAL 77 HA -0.02 0.20 0.70 -0.75 4.13 4.26 2befA1 VAL 77 HB 0.13 0.02 0.16 -0.04 2.12 2.40 2befA1 VAL 77 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.65 2befA1 VAL 77 HG23 0.02 0.01 0.00 -0.04 0.95 0.95 2befA1 VAL 78 H -0.04 0.32 0.22 -0.55 8.24 8.19 2befA1 VAL 78 HA 0.00 0.27 1.24 -0.75 4.13 4.88 2befA1 VAL 78 HB 0.00 0.05 0.14 -0.04 2.12 2.27 2befA1 VAL 78 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2befA1 VAL 78 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 2befA1 ALA 79 H 0.00 0.32 0.16 -0.55 8.40 8.34 2befA1 ALA 79 HA -0.36 0.15 0.96 -0.75 4.34 4.34 2befA1 ALA 79 HB3 0.06 -0.00 -0.00 -0.04 1.41 1.42 2befA1 MET 80 H -0.47 0.65 0.38 -0.55 8.47 8.48 2befA1 MET 80 HA 0.01 0.18 0.51 -0.75 4.52 4.47 2befA1 MET 80 HB2 -0.27 0.06 0.17 -0.04 2.15 2.06 2befA1 MET 80 HB3 -0.08 0.03 -0.18 -0.04 2.03 1.76 2befA1 MET 80 HG2 -0.20 0.08 -0.05 -0.04 2.63 2.42 2befA1 MET 80 HG3 -0.04 -0.07 -0.18 -0.04 2.56 2.23 2befA1 MET 80 HE3 -0.03 0.00 -0.16 -0.04 2.10 1.87 2befA1 VAL 81 H -0.36 0.38 0.27 -0.55 8.24 7.97 2befA1 VAL 81 HA -0.14 0.26 0.86 -0.75 4.13 4.35 2befA1 VAL 81 HB -0.06 0.07 0.14 -0.04 2.12 2.22 2befA1 VAL 81 HG13 -0.52 0.00 -0.26 -0.04 0.97 0.15 2befA1 VAL 81 HG23 -0.17 -0.02 -0.09 -0.04 0.95 0.63 2befA1 PHE 82 H 0.01 0.22 0.20 -0.55 8.34 8.22 2befA1 PHE 82 HA -0.07 0.27 0.97 -0.75 4.62 5.04 2befA1 PHE 82 HB2 -0.25 -0.07 0.00 -0.04 3.15 2.78 2befA1 PHE 82 HB3 -0.07 0.05 -0.11 -0.04 3.06 2.89 2befA1 PHE 82 HD2 -0.10 -0.03 -0.43 -0.04 7.28 6.68 2befA1 PHE 82 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.17 2befA1 PHE 82 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 2befA1 GLU 83 H 0.16 0.57 0.36 -0.55 8.60 9.14 2befA1 GLU 83 HA 0.01 0.34 1.11 -0.75 4.29 4.99 2befA1 GLU 83 HB2 -0.00 -0.04 -0.15 -0.04 2.09 1.86 2befA1 GLU 83 HB3 0.06 -0.04 0.04 -0.04 1.99 2.01 2befA1 GLU 83 HG2 0.05 0.20 -0.03 -0.04 2.34 2.52 2befA1 GLU 83 HG3 0.01 0.05 -0.27 -0.04 2.34 2.09 2befA1 GLY 84 H 0.05 0.54 0.24 -0.55 8.43 8.71 2befA1 GLY 84 HA2 0.26 0.09 0.49 -0.51 4.01 4.34 2befA1 GLY 84 HA3 0.54 0.12 0.60 -0.51 4.01 4.76 2befA1 LYS 85 H 0.30 0.15 0.19 -0.55 8.42 8.51 2befA1 LYS 85 HA 0.07 0.13 0.57 -0.75 4.32 4.34 2befA1 LYS 85 HB2 0.10 -0.02 0.07 -0.04 1.87 1.99 2befA1 LYS 85 HB3 0.36 0.05 0.13 -0.04 1.79 2.28 2befA1 LYS 85 HG2 0.14 -0.00 -0.22 -0.04 1.46 1.34 2befA1 LYS 85 HG3 0.08 -0.00 0.00 -0.04 1.46 1.50 2befA1 LYS 85 HD2 0.08 -0.00 -0.04 -0.04 1.69 1.69 2befA1 LYS 85 HD3 0.23 0.02 -0.01 -0.04 1.68 1.89 2befA1 LYS 85 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 2befA1 LYS 85 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.02 2befA1 GLY 86 H 0.05 0.18 0.20 -0.55 8.43 8.31 2befA1 GLY 86 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 2befA1 GLY 86 HA3 0.08 0.11 0.32 -0.51 4.01 4.00 2befA1 VAL 87 H -0.07 0.50 -0.71 -0.55 8.24 7.41 2befA1 VAL 87 HA -0.58 0.06 0.01 -0.75 4.13 2.86 2befA1 VAL 87 HB -0.56 0.14 -0.22 -0.04 2.12 1.44 2befA1 VAL 87 HG13 -0.14 0.02 -0.30 -0.04 0.97 0.51 2befA1 VAL 87 HG23 -0.79 -0.02 -0.25 -0.04 0.95 -0.16 2befA1 VAL 88 H -0.08 0.05 -0.45 -0.55 8.24 7.21 2befA1 VAL 88 HA -0.07 0.08 0.21 -0.75 4.13 3.60 2befA1 VAL 88 HB -0.02 -0.07 -0.02 -0.04 2.12 1.98 2befA1 VAL 88 HG13 -0.00 -0.02 -0.41 -0.04 0.97 0.50 2befA1 VAL 88 HG23 -0.02 -0.03 -0.13 -0.04 0.95 0.73 2befA1 ALA 89 H -0.01 0.10 -0.06 -0.55 8.40 7.88 2befA1 ALA 89 HA 0.01 0.13 0.54 -0.75 4.34 4.27 2befA1 ALA 89 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2befA1 SER 90 H 0.01 0.47 -0.28 -0.55 8.46 8.11 2befA1 SER 90 HA 0.07 0.06 0.48 -0.75 4.49 4.34 2befA1 SER 90 HB2 0.16 0.02 -0.04 -0.04 3.95 4.06 2befA1 SER 90 HB3 0.12 0.04 -0.05 -0.04 3.93 3.99 2befA1 ALA 91 H -0.02 0.63 -0.10 -0.55 8.40 8.36 2befA1 ALA 91 HA 0.33 0.02 0.29 -0.75 4.34 4.21 2befA1 ALA 91 HB3 -0.10 0.02 0.01 -0.04 1.41 1.30 2befA1 ARG 92 H 0.02 0.26 -0.52 -0.55 8.46 7.67 2befA1 ARG 92 HA 0.02 0.05 0.50 -0.75 4.34 4.15 2befA1 ARG 92 HB2 0.02 0.09 0.12 -0.04 1.90 2.09 2befA1 ARG 92 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 2befA1 ARG 92 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 2befA1 ARG 92 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2befA1 ARG 92 HD2 0.02 -0.09 0.00 -0.04 3.22 3.11 2befA1 ARG 92 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2befA1 LEU 93 H 0.03 0.37 -0.13 -0.55 8.37 8.09 2befA1 LEU 93 HA 0.01 0.02 0.50 -0.75 4.35 4.13 2befA1 LEU 93 HB2 0.03 0.08 0.19 -0.04 1.64 1.89 2befA1 LEU 93 HB3 0.03 0.11 0.12 -0.04 1.64 1.87 2befA1 LEU 93 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 2befA1 LEU 93 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2befA1 LEU 93 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2befA1 MET 94 H 0.04 0.56 -0.14 -0.55 8.47 8.38 2befA1 MET 94 HA -0.03 0.08 0.49 -0.75 4.52 4.30 2befA1 MET 94 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 2befA1 MET 94 HB3 -0.20 -0.05 0.02 -0.04 2.03 1.77 2befA1 MET 94 HG2 -0.08 0.00 -0.03 -0.04 2.63 2.49 2befA1 MET 94 HG3 0.02 0.10 -0.00 -0.04 2.56 2.64 2befA1 MET 94 HE3 -0.49 0.03 -0.14 -0.04 2.10 1.45 2befA1 ILE 95 H 0.05 0.29 -0.48 -0.55 8.25 7.56 2befA1 ILE 95 HA 0.06 -0.09 0.59 -0.75 4.18 3.99 2befA1 ILE 95 HB 0.04 0.17 0.16 -0.04 1.89 2.21 2befA1 ILE 95 HG12 0.09 -0.11 -0.08 -0.04 1.49 1.35 2befA1 ILE 95 HG13 0.14 0.14 0.01 -0.04 1.21 1.47 2befA1 ILE 95 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.64 2befA1 ILE 95 HD13 -0.01 -0.04 -0.22 -0.04 0.88 0.57 2befA1 GLY 96 H 0.02 0.52 -0.02 -0.55 8.43 8.40 2befA1 GLY 96 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2befA1 GLY 96 HA3 0.01 0.07 0.87 -0.51 4.01 4.44 2befA1 VAL 97 H 0.00 0.13 0.04 -0.55 8.24 7.86 2befA1 VAL 97 HA 0.01 0.22 0.81 -0.75 4.13 4.42 2befA1 VAL 97 HB 0.01 -0.12 0.12 -0.04 2.12 2.08 2befA1 VAL 97 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2befA1 VAL 97 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.72 2befA1 THR 98 H 0.01 0.10 0.08 -0.55 8.28 7.92 2befA1 THR 98 HA 0.00 0.14 0.29 -0.75 4.39 4.07 2befA1 THR 98 HB -0.03 -0.06 0.06 -0.04 4.32 4.25 2befA1 THR 98 HG23 -0.08 0.00 -0.04 -0.04 1.22 1.06 2befA1 ASN 99 H -0.02 0.04 -0.18 -0.55 8.53 7.82 2befA1 ASN 99 HA -0.04 0.13 0.61 -0.75 4.76 4.70 2befA1 ASN 99 HB2 -0.04 0.01 0.04 -0.04 2.88 2.85 2befA1 ASN 99 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 2befA1 ASN 99 HD21 -0.02 0.07 -0.05 -0.04 7.03 6.98 2befA1 ASN 99 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 2befA1 PRO 100 HA -0.00 0.04 0.20 -0.51 4.44 4.17 2befA1 PRO 100 HB2 -0.00 0.09 -0.83 -0.04 2.28 1.50 2befA1 PRO 100 HB3 0.02 0.21 -0.08 -0.04 2.02 2.12 2befA1 PRO 100 HG2 0.00 -0.03 -0.16 -0.04 2.03 1.80 2befA1 PRO 100 HG3 0.01 0.11 -0.03 -0.04 2.03 2.08 2befA1 PRO 100 HD2 -0.02 -0.07 -0.39 -0.04 3.68 3.16 2befA1 PRO 100 HD3 -0.03 0.29 0.04 -0.04 3.65 3.92 2befA1 LEU 101 H -0.02 0.00 -0.37 -0.55 8.37 7.44 2befA1 LEU 101 HA -0.02 0.24 0.50 -0.75 4.35 4.31 2befA1 LEU 101 HB2 -0.02 -0.11 -0.00 -0.04 1.64 1.47 2befA1 LEU 101 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 2befA1 LEU 101 HG -0.02 0.02 0.06 -0.04 1.64 1.66 2befA1 LEU 101 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.90 2befA1 LEU 101 HD23 -0.01 0.03 0.06 -0.04 0.89 0.92 2befA1 ALA 102 H -0.01 0.20 -0.43 -0.55 8.40 7.61 2befA1 ALA 102 HA -0.01 0.21 0.69 -0.75 4.34 4.47 2befA1 ALA 102 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 2befA1 SER 103 H -0.02 0.36 -0.51 -0.55 8.46 7.75 2befA1 SER 103 HA -0.01 -0.05 0.51 -0.75 4.49 4.18 2befA1 SER 103 HB2 -0.02 0.27 -0.08 -0.04 3.95 4.08 2befA1 SER 103 HB3 -0.01 -0.07 -0.02 -0.04 3.93 3.79 2befA1 ALA 104 H -0.02 0.03 0.13 -0.55 8.40 7.99 2befA1 ALA 104 HA -0.03 0.11 0.28 -0.75 4.34 3.96 2befA1 ALA 104 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 2befA1 PRO 105 HA -0.08 0.07 0.49 -0.51 4.44 4.41 2befA1 PRO 105 HB2 -0.06 0.00 0.01 -0.04 2.28 2.19 2befA1 PRO 105 HB3 -0.06 0.09 0.09 -0.04 2.02 2.10 2befA1 PRO 105 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.05 2befA1 PRO 105 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2befA1 PRO 105 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 2befA1 PRO 105 HD3 -0.04 0.24 0.12 -0.04 3.65 3.92 2befA1 GLY 106 H -0.12 0.18 0.08 -0.55 8.43 8.03 2befA1 GLY 106 HA2 -0.08 -0.02 0.27 -0.51 4.01 3.67 2befA1 GLY 106 HA3 -0.06 0.19 0.76 -0.51 4.01 4.38 2befA1 SER 107 H -0.07 0.30 -0.16 -0.55 8.46 7.99 2befA1 SER 107 HA -0.04 0.27 0.62 -0.75 4.49 4.59 2befA1 SER 107 HB2 -0.01 0.02 -0.43 -0.04 3.95 3.49 2befA1 SER 107 HB3 -0.03 0.04 -0.10 -0.04 3.93 3.80 2befA1 ILE 108 H 0.01 0.72 0.34 -0.55 8.25 8.77 2befA1 ILE 108 HA 0.13 0.03 0.33 -0.75 4.18 3.92 2befA1 ILE 108 HB 0.09 0.03 0.21 -0.04 1.89 2.18 2befA1 ILE 108 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.51 2befA1 ILE 108 HG13 0.00 0.19 0.08 -0.04 1.21 1.44 2befA1 ILE 108 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.97 2befA1 ILE 108 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 2befA1 ARG 109 H 0.05 0.70 0.11 -0.55 8.46 8.77 2befA1 ARG 109 HA 0.09 -0.03 0.39 -0.75 4.34 4.03 2befA1 ARG 109 HB2 0.02 0.03 0.20 -0.04 1.90 2.12 2befA1 ARG 109 HB3 0.03 -0.11 0.03 -0.04 1.80 1.71 2befA1 ARG 109 HG2 0.06 0.06 0.08 -0.04 1.67 1.83 2befA1 ARG 109 HG3 0.06 -0.03 0.12 -0.04 1.67 1.79 2befA1 ARG 109 HD2 0.03 -0.01 -0.22 -0.04 3.22 2.98 2befA1 ARG 109 HD3 0.03 0.01 -0.07 -0.04 3.22 3.14 2befA1 GLY 110 H -0.02 0.04 -0.45 -0.55 8.43 7.45 2befA1 GLY 110 HA2 -0.04 0.26 0.27 -0.51 4.01 3.99 2befA1 GLY 110 HA3 -0.06 0.17 0.02 -0.51 4.01 3.64 2befA1 ASP 111 H -0.19 0.48 -0.19 -0.55 8.40 7.95 2befA1 ASP 111 HA -0.26 0.08 0.54 -0.75 4.63 4.23 2befA1 ASP 111 HB2 -0.81 0.11 0.05 -0.04 2.71 2.02 2befA1 ASP 111 HB3 -0.95 -0.05 0.03 -0.04 2.70 1.70 2befA1 PHE 112 H -0.05 0.27 -0.20 -0.55 8.34 7.81 2befA1 PHE 112 HA -0.00 0.25 1.17 -0.75 4.62 5.28 2befA1 PHE 112 HB2 0.01 0.04 -0.06 -0.04 3.15 3.10 2befA1 PHE 112 HB3 0.01 -0.10 0.01 -0.04 3.06 2.94 2befA1 PHE 112 HD2 0.00 0.05 -0.03 -0.04 7.28 7.27 2befA1 PHE 112 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 2befA1 PHE 112 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 2befA1 GLY 113 H 0.06 0.63 0.15 -0.55 8.43 8.73 2befA1 GLY 113 HA2 0.07 0.12 1.00 -0.51 4.01 4.70 2befA1 GLY 113 HA3 0.05 -0.04 0.30 -0.51 4.01 3.81 2befA1 VAL 114 H 0.01 -0.04 0.27 -0.55 8.24 7.93 2befA1 VAL 114 HA -0.01 0.20 0.78 -0.75 4.13 4.34 2befA1 VAL 114 HB 0.01 0.05 -0.18 -0.04 2.12 1.96 2befA1 VAL 114 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 2befA1 VAL 114 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 2befA1 ASP 115 H -0.02 0.15 0.22 -0.55 8.40 8.20 2befA1 ASP 115 HA -0.04 0.24 1.04 -0.75 4.63 5.12 2befA1 ASP 115 HB2 -0.04 0.09 -0.06 -0.04 2.71 2.66 2befA1 ASP 115 HB3 -0.07 -0.08 0.08 -0.04 2.70 2.59 2befA1 VAL 116 H -0.07 0.18 0.16 -0.55 8.24 7.96 2befA1 VAL 116 HA -0.07 0.23 0.39 -0.75 4.13 3.93 2befA1 VAL 116 HB -0.15 -0.02 -0.05 -0.04 2.12 1.86 2befA1 VAL 116 HG13 -0.15 0.02 -0.10 -0.04 0.97 0.71 2befA1 VAL 116 HG23 -0.08 -0.01 0.08 -0.04 0.95 0.90 2befA1 GLY 117 H -0.12 0.02 -0.21 -0.55 8.43 7.57 2befA1 GLY 117 HA2 -0.18 0.13 0.54 -0.51 4.01 4.00 2befA1 GLY 117 HA3 -0.19 0.01 0.24 -0.51 4.01 3.57 2befA1 ARG 118 H -0.12 0.27 -0.53 -0.55 8.46 7.52 2befA1 ARG 118 HA -0.23 0.11 0.75 -0.75 4.34 4.21 2befA1 ARG 118 HB2 -0.08 -0.07 0.21 -0.04 1.90 1.93 2befA1 ARG 118 HB3 -0.06 0.02 0.16 -0.04 1.80 1.88 2befA1 ARG 118 HG2 -0.22 -0.13 -0.33 -0.04 1.67 0.95 2befA1 ARG 118 HG3 -0.11 0.04 -0.03 -0.04 1.67 1.52 2befA1 ARG 118 HD2 -0.17 -0.04 0.02 -0.04 3.22 2.99 2befA1 ARG 118 HD3 -0.80 0.22 -0.00 -0.04 3.22 2.59 2befA1 ASN 119 H 0.01 0.22 -0.26 -0.55 8.53 7.95 2befA1 ASN 119 HA 0.03 0.24 1.10 -0.75 4.76 5.38 2befA1 ASN 119 HB2 0.03 0.02 0.23 -0.04 2.88 3.13 2befA1 ASN 119 HB3 -0.01 0.09 0.08 -0.04 2.79 2.92 2befA1 ASN 119 HD21 0.03 -0.12 0.07 -0.04 7.03 6.96 2befA1 ASN 119 HD22 -0.00 0.24 0.19 -0.04 7.74 8.12 2befA1 ILE 120 H 0.10 0.03 -0.36 -0.55 8.25 7.47 2befA1 ILE 120 HA 0.11 -0.19 0.34 -0.75 4.18 3.68 2befA1 ILE 120 HB 0.10 0.21 -0.26 -0.04 1.89 1.89 2befA1 ILE 120 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 2befA1 ILE 120 HG13 0.08 -0.06 -0.18 -0.04 1.21 1.00 2befA1 ILE 120 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 2befA1 ILE 120 HD13 0.16 0.08 -0.39 -0.04 0.88 0.69 2befA1 ILE 121 H 0.10 0.71 0.19 -0.55 8.25 8.71 2befA1 ILE 121 HA 0.07 0.17 1.08 -0.75 4.18 4.75 2befA1 ILE 121 HB 0.06 -0.02 -0.24 -0.04 1.89 1.64 2befA1 ILE 121 HG12 0.00 0.00 -0.32 -0.04 1.49 1.14 2befA1 ILE 121 HG13 -0.01 0.07 -0.00 -0.04 1.21 1.22 2befA1 ILE 121 HG23 0.08 0.01 -0.04 -0.04 0.93 0.94 2befA1 ILE 121 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.77 2befA1 HIS 122 H 0.08 0.64 0.40 -0.55 8.41 8.99 2befA1 HIS 122 HA 0.15 0.19 0.87 -0.75 4.63 5.08 2befA1 HIS 122 HB2 0.28 0.02 -0.01 -0.04 3.26 3.50 2befA1 HIS 122 HB3 0.05 -0.02 0.11 -0.04 3.20 3.30 2befA1 HIS 122 HD2 0.27 -0.03 -0.33 -0.04 6.97 6.83 2befA1 HIS 122 HE1 0.18 -0.04 -0.12 -0.04 7.75 7.72 2befA1 GLY 123 H -0.51 0.30 0.08 -0.55 8.43 7.76 2befA1 GLY 123 HA2 -0.30 0.19 0.86 -0.51 4.01 4.25 2befA1 GLY 123 HA3 -0.19 0.07 0.23 -0.51 4.01 3.61 2befA1 SER 124 H -0.05 0.43 0.22 -0.55 8.46 8.51 2befA1 SER 124 HA 0.14 0.03 0.48 -0.75 4.49 4.38 2befA1 SER 124 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 2befA1 SER 124 HB3 0.09 -0.10 0.01 -0.04 3.93 3.89 2befA1 ASP 125 H 0.09 0.06 0.20 -0.55 8.40 8.20 2befA1 ASP 125 HA 0.03 0.32 0.81 -0.75 4.63 5.03 2befA1 ASP 125 HB2 0.05 0.01 0.15 -0.04 2.71 2.89 2befA1 ASP 125 HB3 0.08 0.09 0.07 -0.04 2.70 2.90 2befA1 SER 126 H 0.04 0.15 0.03 -0.55 8.46 8.13 2befA1 SER 126 HA 0.02 0.20 0.54 -0.75 4.49 4.49 2befA1 SER 126 HB2 0.02 -0.05 0.13 -0.04 3.95 4.00 2befA1 SER 126 HB3 0.03 0.25 -0.08 -0.04 3.93 4.09 2befA1 VAL 127 H 0.01 0.25 0.16 -0.55 8.24 8.11 2befA1 VAL 127 HA 0.01 0.14 0.49 -0.75 4.13 4.02 2befA1 VAL 127 HB 0.01 -0.00 0.18 -0.04 2.12 2.26 2befA1 VAL 127 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 2befA1 VAL 127 HG23 0.00 0.03 0.10 -0.04 0.95 1.03 2befA1 GLU 128 H 0.02 0.11 -0.07 -0.55 8.60 8.11 2befA1 GLU 128 HA 0.01 0.13 0.37 -0.75 4.29 4.05 2befA1 GLU 128 HB2 0.01 -0.04 0.05 -0.04 2.09 2.08 2befA1 GLU 128 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2befA1 GLU 128 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 2befA1 GLU 128 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2befA1 SER 129 H 0.03 -0.02 -0.41 -0.55 8.46 7.52 2befA1 SER 129 HA 0.03 0.15 0.49 -0.75 4.49 4.41 2befA1 SER 129 HB2 0.05 -0.11 0.19 -0.04 3.95 4.04 2befA1 SER 129 HB3 0.08 -0.01 0.08 -0.04 3.93 4.03 2befA1 ALA 130 H 0.04 0.54 0.03 -0.55 8.40 8.47 2befA1 ALA 130 HA 0.11 -0.03 0.48 -0.75 4.34 4.14 2befA1 ALA 130 HB3 0.04 0.01 0.17 -0.04 1.41 1.60 2befA1 ASN 131 H 0.03 0.63 0.01 -0.55 8.53 8.65 2befA1 ASN 131 HA 0.03 0.03 0.41 -0.75 4.76 4.48 2befA1 ASN 131 HB2 0.02 0.08 0.10 -0.04 2.88 3.04 2befA1 ASN 131 HB3 0.02 0.00 0.01 -0.04 2.79 2.78 2befA1 ASN 131 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.96 2befA1 ASN 131 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 2befA1 ARG 132 H 0.03 0.24 -0.54 -0.55 8.46 7.64 2befA1 ARG 132 HA 0.02 0.10 0.63 -0.75 4.34 4.34 2befA1 ARG 132 HB2 0.01 0.00 0.08 -0.04 1.90 1.96 2befA1 ARG 132 HB3 0.02 0.09 0.19 -0.04 1.80 2.05 2befA1 ARG 132 HG2 0.01 0.03 -0.24 -0.04 1.67 1.42 2befA1 ARG 132 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2befA1 ARG 132 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2befA1 ARG 132 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2befA1 GLU 133 H 0.04 0.50 0.10 -0.55 8.60 8.70 2befA1 GLU 133 HA 0.08 0.08 0.56 -0.75 4.29 4.26 2befA1 GLU 133 HB2 0.05 -0.01 0.19 -0.04 2.09 2.27 2befA1 GLU 133 HB3 -0.37 -0.03 0.01 -0.04 1.99 1.57 2befA1 GLU 133 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 2befA1 GLU 133 HG3 0.04 0.09 0.11 -0.04 2.34 2.53 2befA1 ILE 134 H 0.05 0.71 -0.05 -0.55 8.25 8.40 2befA1 ILE 134 HA 0.18 0.02 0.35 -0.75 4.18 3.98 2befA1 ILE 134 HB 0.06 0.04 0.05 -0.04 1.89 1.99 2befA1 ILE 134 HG12 0.09 0.00 -0.13 -0.04 1.49 1.42 2befA1 ILE 134 HG13 0.15 -0.06 -0.08 -0.04 1.21 1.18 2befA1 ILE 134 HG23 0.03 0.01 -0.24 -0.04 0.93 0.70 2befA1 ILE 134 HD13 0.03 -0.02 -0.33 -0.04 0.88 0.51 2befA1 ALA 135 H 0.06 0.27 -0.27 -0.55 8.40 7.91 2befA1 ALA 135 HA 0.08 0.14 0.35 -0.75 4.34 4.16 2befA1 ALA 135 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2befA1 LEU 136 H 0.07 0.12 -0.82 -0.55 8.37 7.20 2befA1 LEU 136 HA -0.05 0.04 0.53 -0.75 4.35 4.11 2befA1 LEU 136 HB2 0.03 0.40 0.22 -0.04 1.64 2.25 2befA1 LEU 136 HB3 0.11 0.05 0.11 -0.04 1.64 1.87 2befA1 LEU 136 HG -0.02 -0.05 -0.09 -0.04 1.64 1.45 2befA1 LEU 136 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.48 2befA1 LEU 136 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.76 2befA1 TRP 137 H 0.28 0.43 -0.05 -0.55 7.97 8.09 2befA1 TRP 137 HA -0.14 0.09 0.62 -0.75 4.62 4.43 2befA1 TRP 137 HB2 -0.01 0.06 0.00 -0.04 3.23 3.23 2befA1 TRP 137 HB3 -0.12 -0.07 -0.06 -0.04 3.23 2.94 2befA1 TRP 137 HD1 -0.50 0.33 0.08 -0.04 7.22 7.09 2befA1 TRP 137 HE1 -0.22 -0.04 -0.06 -0.04 10.20 9.84 2befA1 TRP 137 HE3 -0.06 0.01 -0.07 -0.04 7.59 7.43 2befA1 TRP 137 HZ2 -0.77 -0.02 -0.11 -0.04 7.44 6.50 2befA1 TRP 137 HZ3 -0.06 0.01 -0.09 -0.04 7.13 6.95 2befA1 TRP 137 HH2 -0.16 0.04 -0.08 -0.04 7.19 6.95 2befA1 PHE 138 H 0.33 0.59 -0.09 -0.55 8.34 8.61 2befA1 PHE 138 HA 0.09 0.09 0.92 -0.75 4.62 4.97 2befA1 PHE 138 HB2 0.10 0.11 -0.02 -0.04 3.15 3.30 2befA1 PHE 138 HB3 0.06 0.07 -0.22 -0.04 3.06 2.93 2befA1 PHE 138 HD2 0.16 -0.01 -0.17 -0.04 7.28 7.23 2befA1 PHE 138 HE2 0.16 -0.03 -0.29 -0.04 7.38 7.19 2befA1 PHE 138 HZ 0.03 0.11 -0.54 -0.04 7.32 6.88 2befA1 LYS 139 H 0.10 0.08 0.08 -0.55 8.42 8.12 2befA1 LYS 139 HA 0.05 0.16 0.41 -0.75 4.32 4.19 2befA1 LYS 139 HB2 0.06 -0.12 -0.00 -0.04 1.87 1.77 2befA1 LYS 139 HB3 0.03 0.02 0.09 -0.04 1.79 1.89 2befA1 LYS 139 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2befA1 LYS 139 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 2befA1 LYS 139 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 2befA1 LYS 139 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2befA1 LYS 139 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2befA1 LYS 139 HE3 -0.04 0.06 -0.06 -0.04 2.99 2.91 2befA1 PRO 140 HA 0.05 0.13 0.40 -0.51 4.44 4.51 2befA1 PRO 140 HB2 0.03 -0.02 0.06 -0.04 2.28 2.30 2befA1 PRO 140 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 2befA1 PRO 140 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2befA1 PRO 140 HG3 0.03 0.09 0.08 -0.04 2.03 2.18 2befA1 PRO 140 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2befA1 PRO 140 HD3 0.04 0.23 0.22 -0.04 3.65 4.10 2befA1 GLU 141 H 0.04 0.07 -0.28 -0.55 8.60 7.89 2befA1 GLU 141 HA 0.03 0.18 0.51 -0.75 4.29 4.25 2befA1 GLU 141 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2befA1 GLU 141 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2befA1 GLU 141 HG2 0.04 0.07 -0.31 -0.04 2.34 2.10 2befA1 GLU 141 HG3 0.02 0.00 -0.06 -0.04 2.34 2.27 2befA1 GLU 142 H 0.10 0.37 -0.47 -0.55 8.60 8.06 2befA1 GLU 142 HA 0.09 0.13 0.68 -0.75 4.29 4.43 2befA1 GLU 142 HB2 0.35 0.14 0.03 -0.04 2.09 2.58 2befA1 GLU 142 HB3 0.40 -0.03 0.11 -0.04 1.99 2.43 2befA1 GLU 142 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 2befA1 GLU 142 HG3 0.09 -0.11 -0.12 -0.04 2.34 2.16 2befA1 LEU 143 H 0.03 0.28 -0.28 -0.55 8.37 7.85 2befA1 LEU 143 HA -0.09 0.37 0.98 -0.75 4.35 4.85 2befA1 LEU 143 HB2 -0.02 0.05 0.03 -0.04 1.64 1.66 2befA1 LEU 143 HB3 -0.09 0.05 -0.05 -0.04 1.64 1.51 2befA1 LEU 143 HG -0.01 -0.05 -0.27 -0.04 1.64 1.27 2befA1 LEU 143 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2befA1 LEU 143 HD23 -0.48 0.01 -0.22 -0.04 0.89 0.16 2befA1 LEU 144 H -0.07 0.54 0.30 -0.55 8.37 8.60 2befA1 LEU 144 HA -0.02 0.01 0.45 -0.75 4.35 4.04 2befA1 LEU 144 HB2 -0.04 -0.04 0.04 -0.04 1.64 1.56 2befA1 LEU 144 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.49 2befA1 LEU 144 HG -0.04 0.11 0.06 -0.04 1.64 1.73 2befA1 LEU 144 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 2befA1 LEU 144 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2befA1 THR 145 H -0.01 0.01 0.13 -0.55 8.28 7.87 2befA1 THR 145 HA -0.01 0.20 0.77 -0.75 4.39 4.59 2befA1 THR 145 HB -0.00 -0.02 0.01 -0.04 4.32 4.26 2befA1 THR 145 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.15 2befA1 GLU 146 H -0.00 0.06 0.08 -0.55 8.60 8.19 2befA1 GLU 146 HA -0.00 0.13 0.67 -0.75 4.29 4.34 2befA1 GLU 146 HB2 0.00 -0.05 0.18 -0.04 2.09 2.19 2befA1 GLU 146 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 2befA1 GLU 146 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2befA1 GLU 146 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 2befA1 VAL 147 H 0.00 0.24 0.03 -0.55 8.24 7.96 2befA1 VAL 147 HA 0.01 0.10 0.64 -0.75 4.13 4.13 2befA1 VAL 147 HB 0.01 -0.01 -0.00 -0.04 2.12 2.08 2befA1 VAL 147 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.75 2befA1 VAL 147 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.65 2befA1 LYS 148 H 0.03 0.17 0.01 -0.55 8.42 8.08 2befA1 LYS 148 HA 0.04 0.23 0.86 -0.75 4.32 4.69 2befA1 LYS 148 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 2befA1 LYS 148 HB3 0.03 0.03 -0.01 -0.04 1.79 1.80 2befA1 LYS 148 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 2befA1 LYS 148 HG3 0.02 0.03 -0.48 -0.04 1.46 0.99 2befA1 LYS 148 HD2 0.01 0.36 -0.06 -0.04 1.69 1.95 2befA1 LYS 148 HD3 0.01 -0.06 0.06 -0.04 1.68 1.66 2befA1 LYS 148 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2befA1 LYS 148 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2befA1 PRO 149 HA 0.08 0.12 0.73 -0.51 4.44 4.86 2befA1 PRO 149 HB2 0.19 0.10 0.05 -0.04 2.28 2.58 2befA1 PRO 149 HB3 0.20 0.02 0.03 -0.04 2.02 2.23 2befA1 PRO 149 HG2 0.22 0.04 -0.01 -0.04 2.03 2.24 2befA1 PRO 149 HG3 0.24 -0.02 -0.00 -0.04 2.03 2.22 2befA1 PRO 149 HD2 0.08 0.10 0.15 -0.04 3.68 3.97 2befA1 PRO 149 HD3 0.08 0.13 -0.21 -0.04 3.65 3.61 2befA1 ASN 150 H 0.03 0.15 0.14 -0.55 8.53 8.30 2befA1 ASN 150 HA 0.01 0.09 0.39 -0.75 4.76 4.50 2befA1 ASN 150 HB2 -0.01 0.07 0.16 -0.04 2.88 3.07 2befA1 ASN 150 HB3 -0.04 0.00 0.14 -0.04 2.79 2.85 2befA1 ASN 150 HD21 -0.01 0.00 0.01 -0.04 7.03 6.98 2befA1 ASN 150 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2befA1 PRO 151 HA 0.05 0.12 0.55 -0.51 4.44 4.66 2befA1 PRO 151 HB2 0.02 0.02 0.15 -0.04 2.28 2.43 2befA1 PRO 151 HB3 0.03 0.04 0.16 -0.04 2.02 2.20 2befA1 PRO 151 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2befA1 PRO 151 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2befA1 PRO 151 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2befA1 PRO 151 HD3 0.02 0.18 0.15 -0.04 3.65 3.97 2befA1 ASN 152 H -0.02 0.03 -0.71 -0.55 8.53 7.28 2befA1 ASN 152 HA -0.02 0.25 0.87 -0.75 4.76 5.10 2befA1 ASN 152 HB2 -0.04 -0.01 -0.04 -0.04 2.88 2.76 2befA1 ASN 152 HB3 -0.04 0.02 0.10 -0.04 2.79 2.83 2befA1 ASN 152 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 2befA1 ASN 152 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.60 2befA1 LEU 153 H -0.09 0.41 -0.06 -0.55 8.37 8.09 2befA1 LEU 153 HA -0.23 0.14 0.62 -0.75 4.35 4.13 2befA1 LEU 153 HB2 -0.34 0.11 0.12 -0.04 1.64 1.49 2befA1 LEU 153 HB3 -0.77 -0.03 0.06 -0.04 1.64 0.86 2befA1 LEU 153 HG -0.13 -0.14 0.02 -0.04 1.64 1.34 2befA1 LEU 153 HD13 -0.11 0.01 0.13 -0.04 0.93 0.92 2befA1 LEU 153 HD23 -0.22 0.02 0.05 -0.04 0.89 0.70 2befA1 TYR 154 H -0.02 0.18 -0.10 -0.55 8.29 7.80 2befA1 TYR 154 HA 0.01 0.17 0.86 -0.75 4.56 4.84 2befA1 TYR 154 HB2 0.01 0.06 -0.02 -0.04 3.06 3.07 2befA1 TYR 154 HB3 0.01 -0.10 0.01 -0.04 2.98 2.87 2befA1 TYR 154 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 2befA1 TYR 154 HE2 0.06 0.01 0.03 -0.04 6.85 6.90 2befA1 GLU 155 H 0.15 0.11 0.04 -0.55 8.60 8.35 2befA1 GLU 155 HA 0.05 0.19 0.35 -0.75 4.29 4.13 2befA1 GLU 155 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 2befA1 GLU 155 HB3 0.05 -0.01 0.08 -0.04 1.99 2.07 2befA1 GLU 155 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 2befA1 GLU 155 HG3 0.03 0.04 0.01 -0.04 2.34 2.38