============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 4 0.840 53.468 -1.923 16.759 -99.200 -91.000 PHE 6 1.000 49.942 -6.594 9.180 -99.200 -91.000 PHE 8 1.000 55.580 -5.430 7.401 -99.200 -91.000 PHE 10 1.000 60.252 -1.132 5.118 -99.200 -91.000 HIS 25 0.900 65.782 14.899 9.842 -99.200 -91.000 PHE 27 1.000 58.532 7.036 5.971 -99.200 -91.000 PHE 32 1.000 68.420 18.483 2.084 -99.200 -91.000 HIS 38 0.900 80.422 10.707 3.985 -99.200 -91.000 PHE 44 1.000 65.074 2.115 15.119 -99.200 -91.000 TYR 55 0.840 46.248 2.791 12.126 -99.200 -91.000 TRP 61 1.040 67.479 -1.401 12.009 -99.200 -91.000 TRP6 61 1.020 68.528 -0.695 14.027 -99.200 -91.000 PHE 69 1.000 81.929 2.793 9.181 -99.200 -91.000 TYR 76 0.840 72.814 -3.209 11.250 -99.200 -91.000 TYR 77 0.840 72.143 -6.729 2.905 -99.200 -91.000 TYR 87 0.840 70.157 5.562 -9.231 -99.200 -91.000 TYR 95 0.840 72.426 3.151 -13.269 -99.200 -91.000 TRP 101 1.040 75.229 -0.935 -2.756 -99.200 -91.000 TRP6 101 1.020 75.529 -0.995 -0.401 -99.200 -91.000 PHE 132 1.000 61.546 7.234 -15.286 -99.200 -91.000 PHE 138 1.000 70.410 -2.267 -12.289 -99.200 -91.000 PHE 146 1.000 64.251 4.434 -11.335 -99.200 -91.000 PHE 161 1.000 61.497 5.234 3.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bmeA1 SER 4 HA -0.03 -0.03 0.15 -0.75 4.49 3.83 2bmeA1 SER 4 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.84 2bmeA1 SER 4 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 2bmeA1 GLU 5 H -0.03 0.16 0.07 -0.55 8.60 8.26 2bmeA1 GLU 5 HA -0.09 -0.01 0.43 -0.75 4.29 3.87 2bmeA1 GLU 5 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.00 2bmeA1 GLU 5 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.03 2bmeA1 GLU 5 HG2 -0.04 -0.07 -0.04 -0.04 2.34 2.15 2bmeA1 GLU 5 HG3 -0.01 0.14 -0.43 -0.04 2.34 2.00 2bmeA1 THR 6 H -0.13 0.07 0.20 -0.55 8.28 7.87 2bmeA1 THR 6 HA -0.05 0.22 0.81 -0.75 4.39 4.62 2bmeA1 THR 6 HB -0.11 0.09 0.01 -0.04 4.32 4.27 2bmeA1 THR 6 HG23 -0.12 -0.02 -0.05 -0.04 1.22 0.99 2bmeA1 TYR 7 H -0.38 0.40 0.22 -0.55 8.29 7.98 2bmeA1 TYR 7 HA 0.07 0.03 0.56 -0.75 4.56 4.46 2bmeA1 TYR 7 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 2bmeA1 TYR 7 HB3 -0.00 0.07 -0.18 -0.04 2.98 2.83 2bmeA1 TYR 7 HD2 -0.04 0.05 -0.38 -0.04 7.15 6.74 2bmeA1 TYR 7 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.70 2bmeA1 ASP 8 H 0.20 0.69 0.38 -0.55 8.40 9.12 2bmeA1 ASP 8 HA -0.19 0.15 0.79 -0.75 4.63 4.63 2bmeA1 ASP 8 HB2 0.16 0.08 0.15 -0.04 2.71 3.06 2bmeA1 ASP 8 HB3 -0.33 0.03 0.11 -0.04 2.70 2.47 2bmeA1 PHE 9 H 0.19 0.23 0.30 -0.55 8.34 8.51 2bmeA1 PHE 9 HA -0.02 0.17 0.80 -0.75 4.62 4.82 2bmeA1 PHE 9 HB2 -0.36 -0.09 0.04 -0.04 3.15 2.70 2bmeA1 PHE 9 HB3 -0.75 0.04 -0.06 -0.04 3.06 2.25 2bmeA1 PHE 9 HD2 0.07 -0.01 -0.11 -0.04 7.28 7.19 2bmeA1 PHE 9 HE2 0.08 -0.00 -0.05 -0.04 7.38 7.37 2bmeA1 PHE 9 HZ 0.07 0.02 -0.03 -0.04 7.32 7.33 2bmeA1 LEU 10 H 0.10 0.27 0.14 -0.55 8.37 8.34 2bmeA1 LEU 10 HA -0.14 0.27 0.96 -0.75 4.35 4.69 2bmeA1 LEU 10 HB2 0.17 -0.00 -0.08 -0.04 1.64 1.68 2bmeA1 LEU 10 HB3 0.16 0.00 0.11 -0.04 1.64 1.87 2bmeA1 LEU 10 HG 0.11 0.00 -0.26 -0.04 1.64 1.45 2bmeA1 LEU 10 HD13 -0.15 0.03 -0.09 -0.04 0.93 0.68 2bmeA1 LEU 10 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.91 2bmeA1 PHE 11 H -0.08 0.62 0.28 -0.55 8.34 8.61 2bmeA1 PHE 11 HA 0.14 0.22 1.06 -0.75 4.62 5.29 2bmeA1 PHE 11 HB2 -0.11 -0.05 -0.00 -0.04 3.15 2.95 2bmeA1 PHE 11 HB3 0.25 0.04 -0.07 -0.04 3.06 3.23 2bmeA1 PHE 11 HD2 0.14 0.08 -0.14 -0.04 7.28 7.32 2bmeA1 PHE 11 HE2 0.10 0.05 -0.06 -0.04 7.38 7.43 2bmeA1 PHE 11 HZ -0.25 0.03 -0.11 -0.04 7.32 6.95 2bmeA1 LYS 12 H 0.34 0.22 0.27 -0.55 8.42 8.69 2bmeA1 LYS 12 HA 0.32 0.23 0.97 -0.75 4.32 5.10 2bmeA1 LYS 12 HB2 0.33 -0.01 0.12 -0.04 1.87 2.26 2bmeA1 LYS 12 HB3 0.29 0.12 0.31 -0.04 1.79 2.46 2bmeA1 LYS 12 HG2 0.42 -0.06 -0.25 -0.04 1.46 1.53 2bmeA1 LYS 12 HG3 0.72 0.02 0.05 -0.04 1.46 2.21 2bmeA1 LYS 12 HD2 0.23 -0.06 -0.06 -0.04 1.69 1.76 2bmeA1 LYS 12 HD3 0.17 0.07 -0.39 -0.04 1.68 1.49 2bmeA1 LYS 12 HE2 0.15 0.03 -0.11 -0.04 2.99 3.03 2bmeA1 LYS 12 HE3 -0.14 -0.11 -0.05 -0.04 2.99 2.65 2bmeA1 PHE 13 H 0.39 0.70 0.45 -0.55 8.34 9.32 2bmeA1 PHE 13 HA 0.16 0.30 1.08 -0.75 4.62 5.40 2bmeA1 PHE 13 HB2 0.16 -0.05 -0.02 -0.04 3.15 3.20 2bmeA1 PHE 13 HB3 0.14 0.01 -0.12 -0.04 3.06 3.05 2bmeA1 PHE 13 HD2 0.22 0.04 -0.31 -0.04 7.28 7.18 2bmeA1 PHE 13 HE2 0.14 0.05 -0.10 -0.04 7.38 7.42 2bmeA1 PHE 13 HZ 0.16 -0.03 -0.19 -0.04 7.32 7.22 2bmeA1 LEU 14 H 0.15 0.53 0.40 -0.55 8.37 8.91 2bmeA1 LEU 14 HA 0.26 0.24 1.08 -0.75 4.35 5.18 2bmeA1 LEU 14 HB2 0.05 -0.08 0.01 -0.04 1.64 1.58 2bmeA1 LEU 14 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.60 2bmeA1 LEU 14 HG 0.15 0.05 -0.07 -0.04 1.64 1.72 2bmeA1 LEU 14 HD13 -0.16 0.00 -0.22 -0.04 0.93 0.51 2bmeA1 LEU 14 HD23 0.27 0.08 -0.12 -0.04 0.89 1.07 2bmeA1 VAL 15 H 0.08 0.64 0.34 -0.55 8.24 8.76 2bmeA1 VAL 15 HA -0.05 0.27 0.97 -0.75 4.13 4.56 2bmeA1 VAL 15 HB 0.03 -0.13 0.19 -0.04 2.12 2.17 2bmeA1 VAL 15 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.89 2bmeA1 VAL 15 HG23 0.16 0.01 -0.21 -0.04 0.95 0.87 2bmeA1 ILE 16 H -0.17 0.72 0.35 -0.55 8.25 8.61 2bmeA1 ILE 16 HA -0.29 0.16 0.84 -0.75 4.18 4.14 2bmeA1 ILE 16 HB -0.48 -0.03 0.03 -0.04 1.89 1.37 2bmeA1 ILE 16 HG12 -0.07 0.04 -0.16 -0.04 1.49 1.26 2bmeA1 ILE 16 HG13 -0.25 -0.11 -0.07 -0.04 1.21 0.75 2bmeA1 ILE 16 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.62 2bmeA1 ILE 16 HD13 0.29 0.02 -0.15 -0.04 0.88 1.00 2bmeA1 GLY 17 H -1.68 0.23 0.13 -0.55 8.43 6.56 2bmeA1 GLY 17 HA2 -1.68 0.04 0.39 -0.51 4.01 2.25 2bmeA1 GLY 17 HA3 -0.54 0.23 0.83 -0.51 4.01 4.02 2bmeA1 ASN 18 H 0.03 0.21 0.20 -0.55 8.53 8.42 2bmeA1 ASN 18 HA 0.45 0.15 0.35 -0.75 4.76 4.96 2bmeA1 ASN 18 HB2 0.19 -0.05 0.16 -0.04 2.88 3.14 2bmeA1 ASN 18 HB3 0.19 0.09 0.04 -0.04 2.79 3.06 2bmeA1 ASN 18 HD21 0.15 0.05 -0.01 -0.04 7.03 7.19 2bmeA1 ASN 18 HD22 0.15 -0.05 -0.06 -0.04 7.74 7.74 2bmeA1 ALA 19 H 0.20 0.20 0.05 -0.55 8.40 8.31 2bmeA1 ALA 19 HA 0.17 -0.04 0.51 -0.75 4.34 4.22 2bmeA1 ALA 19 HB3 0.16 0.01 -0.01 -0.04 1.41 1.53 2bmeA1 GLY 20 H 0.14 0.05 0.18 -0.55 8.43 8.26 2bmeA1 GLY 20 HA2 0.07 0.03 0.29 -0.51 4.01 3.89 2bmeA1 GLY 20 HA3 0.13 0.21 0.33 -0.51 4.01 4.18 2bmeA1 THR 21 H 0.06 0.27 -0.27 -0.55 8.28 7.79 2bmeA1 THR 21 HA 0.05 0.13 0.28 -0.75 4.39 4.10 2bmeA1 THR 21 HB 0.00 -0.03 -0.40 -0.04 4.32 3.85 2bmeA1 THR 21 HG23 0.08 0.04 -0.15 -0.04 1.22 1.15 2bmeA1 GLY 22 H 0.03 -0.08 -0.14 -0.55 8.43 7.69 2bmeA1 GLY 22 HA2 0.04 0.02 0.13 -0.51 4.01 3.70 2bmeA1 GLY 22 HA3 0.04 0.22 0.69 -0.51 4.01 4.45 2bmeA1 LYS 23 H 0.01 0.05 -0.02 -0.55 8.42 7.90 2bmeA1 LYS 23 HA 0.01 0.14 0.34 -0.75 4.32 4.06 2bmeA1 LYS 23 HB2 -0.00 -0.05 0.03 -0.04 1.87 1.80 2bmeA1 LYS 23 HB3 -0.01 0.12 -0.11 -0.04 1.79 1.75 2bmeA1 LYS 23 HG2 -0.08 0.07 -0.18 -0.04 1.46 1.22 2bmeA1 LYS 23 HG3 -0.05 -0.16 -0.14 -0.04 1.46 1.08 2bmeA1 LYS 23 HD2 -0.13 0.09 -0.59 -0.04 1.69 1.03 2bmeA1 LYS 23 HD3 -0.23 0.02 -0.66 -0.04 1.68 0.77 2bmeA1 LYS 23 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 2bmeA1 LYS 23 HE3 -0.05 0.12 -0.20 -0.04 2.99 2.81 2bmeA1 SER 24 H 0.01 0.06 -0.12 -0.55 8.46 7.87 2bmeA1 SER 24 HA 0.03 0.17 0.46 -0.75 4.49 4.39 2bmeA1 SER 24 HB2 -0.03 -0.05 0.01 -0.04 3.95 3.84 2bmeA1 SER 24 HB3 -0.02 0.10 -0.01 -0.04 3.93 3.96 2bmeA1 CYS 25 H 0.03 0.00 -0.33 -0.55 8.50 7.65 2bmeA1 CYS 25 HA 0.03 0.09 0.43 -0.75 4.58 4.37 2bmeA1 CYS 25 HB2 0.13 0.02 0.04 -0.04 2.97 3.12 2bmeA1 CYS 25 HB3 0.26 0.01 -0.02 -0.04 2.97 3.18 2bmeA1 LEU 26 H 0.09 0.44 -0.28 -0.55 8.37 8.07 2bmeA1 LEU 26 HA 0.15 -0.02 0.46 -0.75 4.35 4.19 2bmeA1 LEU 26 HB2 0.10 0.13 0.13 -0.04 1.64 1.95 2bmeA1 LEU 26 HB3 0.18 0.02 -0.08 -0.04 1.64 1.73 2bmeA1 LEU 26 HG 0.06 0.01 -0.02 -0.04 1.64 1.65 2bmeA1 LEU 26 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.66 2bmeA1 LEU 26 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.73 2bmeA1 LEU 27 H 0.13 0.45 -0.15 -0.55 8.37 8.26 2bmeA1 LEU 27 HA 0.12 0.05 0.34 -0.75 4.35 4.10 2bmeA1 LEU 27 HB2 0.11 0.01 0.03 -0.04 1.64 1.75 2bmeA1 LEU 27 HB3 0.06 0.06 0.09 -0.04 1.64 1.81 2bmeA1 LEU 27 HG -0.06 0.01 -0.25 -0.04 1.64 1.30 2bmeA1 LEU 27 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.73 2bmeA1 LEU 27 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.57 2bmeA1 HIS 28 H 0.15 0.46 -0.15 -0.55 8.41 8.33 2bmeA1 HIS 28 HA -0.05 0.05 0.42 -0.75 4.63 4.30 2bmeA1 HIS 28 HB2 -0.04 0.02 0.09 -0.04 3.26 3.30 2bmeA1 HIS 28 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.25 2bmeA1 HIS 28 HD2 -0.02 0.26 -0.29 -0.04 6.97 6.87 2bmeA1 HIS 28 HE1 -0.05 0.04 -0.03 -0.04 7.75 7.66 2bmeA1 GLN 29 H 0.16 0.45 -0.21 -0.55 8.47 8.33 2bmeA1 GLN 29 HA 0.06 0.04 0.57 -0.75 4.36 4.28 2bmeA1 GLN 29 HB2 0.18 0.13 0.14 -0.04 2.15 2.55 2bmeA1 GLN 29 HB3 0.16 0.02 0.19 -0.04 2.02 2.34 2bmeA1 GLN 29 HG2 0.10 -0.16 -0.02 -0.04 2.40 2.29 2bmeA1 GLN 29 HG3 0.11 -0.03 -0.26 -0.04 2.39 2.18 2bmeA1 GLN 29 HE21 0.09 0.00 -0.44 -0.04 6.97 6.58 2bmeA1 GLN 29 HE22 0.15 0.47 -0.20 -0.04 7.69 8.07 2bmeA1 PHE 30 H 0.17 0.55 -0.12 -0.55 8.34 8.40 2bmeA1 PHE 30 HA -0.09 -0.04 0.38 -0.75 4.62 4.12 2bmeA1 PHE 30 HB2 -0.17 -0.06 0.00 -0.04 3.15 2.88 2bmeA1 PHE 30 HB3 -0.47 0.09 0.11 -0.04 3.06 2.75 2bmeA1 PHE 30 HD2 -0.56 -0.05 -0.08 -0.04 7.28 6.54 2bmeA1 PHE 30 HE2 -0.24 -0.01 -0.07 -0.04 7.38 7.02 2bmeA1 PHE 30 HZ -0.11 0.01 -0.13 -0.04 7.32 7.05 2bmeA1 ILE 31 H -0.17 0.49 -0.14 -0.55 8.25 7.87 2bmeA1 ILE 31 HA -0.50 0.10 0.55 -0.75 4.18 3.57 2bmeA1 ILE 31 HB -0.25 -0.01 0.11 -0.04 1.89 1.70 2bmeA1 ILE 31 HG12 -0.43 0.03 -0.16 -0.04 1.49 0.90 2bmeA1 ILE 31 HG13 -0.27 0.00 -0.05 -0.04 1.21 0.85 2bmeA1 ILE 31 HG23 -0.24 -0.00 -0.02 -0.04 0.93 0.62 2bmeA1 ILE 31 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.49 2bmeA1 GLU 32 H -0.29 0.60 0.04 -0.55 8.60 8.40 2bmeA1 GLU 32 HA -0.21 0.18 0.67 -0.75 4.29 4.19 2bmeA1 GLU 32 HB2 -0.75 0.02 0.13 -0.04 2.09 1.45 2bmeA1 GLU 32 HB3 -0.35 -0.08 -0.05 -0.04 1.99 1.47 2bmeA1 GLU 32 HG2 -0.21 -0.06 -0.01 -0.04 2.34 2.02 2bmeA1 GLU 32 HG3 -0.15 0.03 0.06 -0.04 2.34 2.23 2bmeA1 LYS 33 H -0.12 0.39 -0.04 -0.55 8.42 8.10 2bmeA1 LYS 33 HA -0.01 0.08 0.36 -0.75 4.32 3.99 2bmeA1 LYS 33 HB2 -0.06 0.21 -0.00 -0.04 1.87 1.98 2bmeA1 LYS 33 HB3 -0.02 -0.10 0.21 -0.04 1.79 1.83 2bmeA1 LYS 33 HG2 -0.06 0.09 -0.02 -0.04 1.46 1.43 2bmeA1 LYS 33 HG3 -0.11 0.08 -0.29 -0.04 1.46 1.10 2bmeA1 LYS 33 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 2bmeA1 LYS 33 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 2bmeA1 LYS 33 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.85 2bmeA1 LYS 33 HE3 -0.06 0.09 0.01 -0.04 2.99 2.99 2bmeA1 LYS 34 H -0.02 0.17 -0.15 -0.55 8.42 7.86 2bmeA1 LYS 34 HA 0.08 0.12 0.42 -0.75 4.32 4.19 2bmeA1 LYS 34 HB2 0.08 -0.04 0.06 -0.04 1.87 1.94 2bmeA1 LYS 34 HB3 0.03 0.16 -0.13 -0.04 1.79 1.81 2bmeA1 LYS 34 HG2 -0.01 -0.05 -0.22 -0.04 1.46 1.14 2bmeA1 LYS 34 HG3 0.20 -0.05 -0.34 -0.04 1.46 1.22 2bmeA1 LYS 34 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 2bmeA1 LYS 34 HD3 0.00 0.12 -0.10 -0.04 1.68 1.66 2bmeA1 LYS 34 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2bmeA1 LYS 34 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 2bmeA1 PHE 35 H 0.23 0.17 0.08 -0.55 8.34 8.27 2bmeA1 PHE 35 HA 0.07 0.08 0.66 -0.75 4.62 4.67 2bmeA1 PHE 35 HB2 0.02 0.18 0.17 -0.04 3.15 3.48 2bmeA1 PHE 35 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 2bmeA1 PHE 35 HD2 0.01 0.07 -0.18 -0.04 7.28 7.14 2bmeA1 PHE 35 HE2 -0.01 -0.06 -0.04 -0.04 7.38 7.23 2bmeA1 PHE 35 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 2bmeA1 LYS 36 H -0.33 0.05 0.02 -0.55 8.42 7.60 2bmeA1 LYS 36 HA -0.23 0.29 0.56 -0.75 4.32 4.18 2bmeA1 LYS 36 HB2 -0.53 0.05 0.05 -0.04 1.87 1.40 2bmeA1 LYS 36 HB3 -1.03 0.09 -0.04 -0.04 1.79 0.77 2bmeA1 LYS 36 HG2 -0.36 -0.07 0.07 -0.04 1.46 1.07 2bmeA1 LYS 36 HG3 -0.38 -0.09 0.04 -0.04 1.46 0.99 2bmeA1 LYS 36 HD2 -0.35 0.05 -0.08 -0.04 1.69 1.27 2bmeA1 LYS 36 HD3 -0.24 -0.09 -0.11 -0.04 1.68 1.21 2bmeA1 LYS 36 HE2 -0.63 0.05 -0.03 -0.04 2.99 2.34 2bmeA1 LYS 36 HE3 -0.41 0.06 -0.04 -0.04 2.99 2.56 2bmeA1 ASP 37 H -0.24 0.27 -0.02 -0.55 8.40 7.86 2bmeA1 ASP 37 HA -0.61 -0.12 0.74 -0.75 4.63 3.88 2bmeA1 ASP 37 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.78 2bmeA1 ASP 37 HB3 0.08 -0.05 0.12 -0.04 2.70 2.80 2bmeA1 ASP 38 H -0.20 0.01 -0.31 -0.55 8.40 7.35 2bmeA1 ASP 38 HA -0.09 0.25 0.73 -0.75 4.63 4.76 2bmeA1 ASP 38 HB2 -0.07 0.02 0.14 -0.04 2.71 2.76 2bmeA1 ASP 38 HB3 -0.07 0.04 0.00 -0.04 2.70 2.63 2bmeA1 SER 39 H -0.19 0.16 -0.45 -0.55 8.46 7.43 2bmeA1 SER 39 HA -0.14 0.04 0.20 -0.75 4.49 3.84 2bmeA1 SER 39 HB2 -0.23 -0.02 -0.01 -0.04 3.95 3.66 2bmeA1 SER 39 HB3 -0.15 -0.01 0.00 -0.04 3.93 3.73 2bmeA1 ASN 40 H -0.08 0.16 0.16 -0.55 8.53 8.22 2bmeA1 ASN 40 HA -0.18 0.19 0.84 -0.75 4.76 4.85 2bmeA1 ASN 40 HB2 -0.02 0.06 0.02 -0.04 2.88 2.89 2bmeA1 ASN 40 HB3 -0.02 -0.09 0.14 -0.04 2.79 2.78 2bmeA1 ASN 40 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.96 2bmeA1 ASN 40 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.65 2bmeA1 HIS 41 H -0.11 0.15 0.10 -0.55 8.41 8.01 2bmeA1 HIS 41 HA 0.03 -0.12 0.31 -0.75 4.63 4.10 2bmeA1 HIS 41 HB2 0.06 0.06 0.09 -0.04 3.26 3.44 2bmeA1 HIS 41 HB3 0.09 0.03 -0.02 -0.04 3.20 3.26 2bmeA1 HIS 41 HD2 0.04 0.07 0.05 -0.04 6.97 7.09 2bmeA1 HIS 41 HE1 0.06 -0.03 -0.07 -0.04 7.75 7.66 2bmeA1 THR 42 H 0.09 -0.02 0.19 -0.55 8.28 8.00 2bmeA1 THR 42 HA -0.01 0.14 0.52 -0.75 4.39 4.29 2bmeA1 THR 42 HB -0.01 -0.11 0.12 -0.04 4.32 4.28 2bmeA1 THR 42 HG23 -0.06 0.06 -0.34 -0.04 1.22 0.84 2bmeA1 ILE 43 H -0.05 0.24 0.00 -0.55 8.25 7.89 2bmeA1 ILE 43 HA -0.36 0.08 0.67 -0.75 4.18 3.82 2bmeA1 ILE 43 HB 0.15 0.03 0.11 -0.04 1.89 2.14 2bmeA1 ILE 43 HG12 0.04 0.08 0.07 -0.04 1.49 1.64 2bmeA1 ILE 43 HG13 -0.00 -0.00 0.14 -0.04 1.21 1.30 2bmeA1 ILE 43 HG23 0.19 0.02 -0.17 -0.04 0.93 0.94 2bmeA1 ILE 43 HD13 0.06 0.01 0.05 -0.04 0.88 0.96 2bmeA1 GLY 44 H -0.76 0.26 -0.13 -0.55 8.43 7.25 2bmeA1 GLY 44 HA2 -0.34 0.04 0.32 -0.51 4.01 3.52 2bmeA1 GLY 44 HA3 -0.15 0.17 0.70 -0.51 4.01 4.22 2bmeA1 VAL 45 H -0.01 0.31 0.10 -0.55 8.24 8.09 2bmeA1 VAL 45 HA -0.06 0.17 0.86 -0.75 4.13 4.34 2bmeA1 VAL 45 HB -0.20 -0.03 -0.24 -0.04 2.12 1.61 2bmeA1 VAL 45 HG13 0.28 0.00 -0.12 -0.04 0.97 1.09 2bmeA1 VAL 45 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.73 2bmeA1 GLU 46 H 0.06 0.64 0.28 -0.55 8.60 9.03 2bmeA1 GLU 46 HA 0.11 0.21 0.90 -0.75 4.29 4.76 2bmeA1 GLU 46 HB2 0.02 -0.05 0.09 -0.04 2.09 2.10 2bmeA1 GLU 46 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 2bmeA1 GLU 46 HG2 0.03 0.14 -0.07 -0.04 2.34 2.40 2bmeA1 GLU 46 HG3 0.01 -0.10 -0.22 -0.04 2.34 1.99 2bmeA1 PHE 47 H 0.07 0.23 0.20 -0.55 8.34 8.28 2bmeA1 PHE 47 HA -0.48 0.39 1.08 -0.75 4.62 4.86 2bmeA1 PHE 47 HB2 -0.69 0.01 -0.13 -0.04 3.15 2.29 2bmeA1 PHE 47 HB3 -0.27 -0.04 0.09 -0.04 3.06 2.81 2bmeA1 PHE 47 HD2 -1.76 -0.02 -0.17 -0.04 7.28 5.29 2bmeA1 PHE 47 HE2 -0.40 -0.01 -0.16 -0.04 7.38 6.78 2bmeA1 PHE 47 HZ -0.19 -0.00 -0.07 -0.04 7.32 7.01 2bmeA1 GLY 48 H -0.85 0.56 0.35 -0.55 8.43 7.94 2bmeA1 GLY 48 HA2 -0.39 0.13 0.40 -0.51 4.01 3.64 2bmeA1 GLY 48 HA3 -0.36 -0.00 0.40 -0.51 4.01 3.53 2bmeA1 SER 49 H -0.31 0.24 0.20 -0.55 8.46 8.04 2bmeA1 SER 49 HA -0.38 0.28 0.89 -0.75 4.49 4.53 2bmeA1 SER 49 HB2 -0.18 0.12 0.15 -0.04 3.95 3.99 2bmeA1 SER 49 HB3 -0.26 -0.06 -0.07 -0.04 3.93 3.50 2bmeA1 LYS 50 H -0.21 0.50 0.34 -0.55 8.42 8.49 2bmeA1 LYS 50 HA -0.22 0.13 0.73 -0.75 4.32 4.21 2bmeA1 LYS 50 HB2 -0.48 0.04 -0.23 -0.04 1.87 1.17 2bmeA1 LYS 50 HB3 -0.33 -0.08 -0.07 -0.04 1.79 1.27 2bmeA1 LYS 50 HG2 -0.29 0.02 -0.30 -0.04 1.46 0.85 2bmeA1 LYS 50 HG3 -0.32 0.03 0.09 -0.04 1.46 1.21 2bmeA1 LYS 50 HD2 -0.79 0.12 -0.02 -0.04 1.69 0.95 2bmeA1 LYS 50 HD3 -1.97 -0.13 -0.16 -0.04 1.68 -0.62 2bmeA1 LYS 50 HE2 -0.57 -0.01 0.00 -0.04 2.99 2.36 2bmeA1 LYS 50 HE3 -0.29 -0.06 -0.07 -0.04 2.99 2.53 2bmeA1 ILE 51 H -0.12 0.20 0.16 -0.55 8.25 7.94 2bmeA1 ILE 51 HA -0.06 0.29 1.05 -0.75 4.18 4.71 2bmeA1 ILE 51 HB -0.02 -0.02 0.10 -0.04 1.89 1.91 2bmeA1 ILE 51 HG12 -0.13 -0.03 -0.11 -0.04 1.49 1.18 2bmeA1 ILE 51 HG13 -0.10 -0.08 -0.11 -0.04 1.21 0.88 2bmeA1 ILE 51 HG23 0.13 0.02 -0.22 -0.04 0.93 0.82 2bmeA1 ILE 51 HD13 0.03 0.05 -0.18 -0.04 0.88 0.74 2bmeA1 ILE 52 H 0.03 0.71 0.33 -0.55 8.25 8.77 2bmeA1 ILE 52 HA 0.05 0.22 0.98 -0.75 4.18 4.68 2bmeA1 ILE 52 HB 0.08 -0.01 -0.02 -0.04 1.89 1.90 2bmeA1 ILE 52 HG12 0.05 0.15 0.08 -0.04 1.49 1.73 2bmeA1 ILE 52 HG13 0.05 -0.08 -0.09 -0.04 1.21 1.05 2bmeA1 ILE 52 HG23 0.15 0.00 -0.15 -0.04 0.93 0.88 2bmeA1 ILE 52 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 2bmeA1 ASN 53 H 0.03 0.18 0.11 -0.55 8.53 8.31 2bmeA1 ASN 53 HA -0.26 0.22 0.75 -0.75 4.76 4.72 2bmeA1 ASN 53 HB2 -0.05 0.06 -0.03 -0.04 2.88 2.82 2bmeA1 ASN 53 HB3 -0.04 -0.00 0.16 -0.04 2.79 2.87 2bmeA1 ASN 53 HD21 -0.14 0.01 -0.06 -0.04 7.03 6.80 2bmeA1 ASN 53 HD22 -0.04 0.05 -0.05 -0.04 7.74 7.66 2bmeA1 VAL 54 H -0.11 0.92 0.20 -0.55 8.24 8.70 2bmeA1 VAL 54 HA -0.02 0.15 0.98 -0.75 4.13 4.48 2bmeA1 VAL 54 HB -0.02 0.06 0.13 -0.04 2.12 2.25 2bmeA1 VAL 54 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2bmeA1 VAL 54 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.74 2bmeA1 GLY 55 H -0.04 0.20 -0.01 -0.55 8.43 8.04 2bmeA1 GLY 55 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 2bmeA1 GLY 55 HA3 -0.02 0.13 0.45 -0.51 4.01 4.07 2bmeA1 GLY 56 H -0.14 0.03 -0.31 -0.55 8.43 7.47 2bmeA1 GLY 56 HA2 -0.19 -0.01 0.22 -0.51 4.01 3.51 2bmeA1 GLY 56 HA3 -0.06 0.19 0.63 -0.51 4.01 4.26 2bmeA1 LYS 57 H -0.08 0.35 -0.57 -0.55 8.42 7.57 2bmeA1 LYS 57 HA 0.06 0.14 0.79 -0.75 4.32 4.55 2bmeA1 LYS 57 HB2 0.05 0.14 0.10 -0.04 1.87 2.11 2bmeA1 LYS 57 HB3 0.34 -0.01 -0.08 -0.04 1.79 2.00 2bmeA1 LYS 57 HG2 0.25 0.00 -0.03 -0.04 1.46 1.65 2bmeA1 LYS 57 HG3 0.08 0.01 -0.16 -0.04 1.46 1.35 2bmeA1 LYS 57 HD2 0.04 0.05 0.00 -0.04 1.69 1.74 2bmeA1 LYS 57 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 2bmeA1 LYS 57 HE2 0.25 -0.00 -0.02 -0.04 2.99 3.17 2bmeA1 LYS 57 HE3 0.10 -0.00 -0.02 -0.04 2.99 3.02 2bmeA1 TYR 58 H 0.22 0.17 0.11 -0.55 8.29 8.24 2bmeA1 TYR 58 HA 0.06 0.31 0.94 -0.75 4.56 5.12 2bmeA1 TYR 58 HB2 0.07 -0.11 0.16 -0.04 3.06 3.13 2bmeA1 TYR 58 HB3 0.07 0.11 0.05 -0.04 2.98 3.18 2bmeA1 TYR 58 HD2 0.03 0.02 -0.14 -0.04 7.15 7.02 2bmeA1 TYR 58 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2bmeA1 VAL 59 H 0.10 0.75 0.37 -0.55 8.24 8.91 2bmeA1 VAL 59 HA 0.03 0.13 0.95 -0.75 4.13 4.48 2bmeA1 VAL 59 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 2bmeA1 VAL 59 HG13 -0.37 -0.00 -0.26 -0.04 0.97 0.29 2bmeA1 VAL 59 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 2bmeA1 LYS 60 H -0.12 0.73 0.34 -0.55 8.42 8.83 2bmeA1 LYS 60 HA -0.18 0.17 1.05 -0.75 4.32 4.61 2bmeA1 LYS 60 HB2 -0.71 -0.01 0.04 -0.04 1.87 1.14 2bmeA1 LYS 60 HB3 -0.60 0.00 0.21 -0.04 1.79 1.37 2bmeA1 LYS 60 HG2 -0.30 -0.02 -0.35 -0.04 1.46 0.74 2bmeA1 LYS 60 HG3 -0.28 -0.01 -0.14 -0.04 1.46 0.99 2bmeA1 LYS 60 HD2 -0.59 0.03 -0.12 -0.04 1.69 0.97 2bmeA1 LYS 60 HD3 -1.00 -0.00 -0.10 -0.04 1.68 0.54 2bmeA1 LYS 60 HE2 -0.15 -0.01 -0.15 -0.04 2.99 2.64 2bmeA1 LYS 60 HE3 -0.16 -0.02 -0.14 -0.04 2.99 2.63 2bmeA1 LEU 61 H -0.17 0.77 0.38 -0.55 8.37 8.79 2bmeA1 LEU 61 HA -0.27 0.22 0.87 -0.75 4.35 4.42 2bmeA1 LEU 61 HB2 -0.14 -0.06 0.17 -0.04 1.64 1.58 2bmeA1 LEU 61 HB3 -0.44 -0.02 -0.03 -0.04 1.64 1.11 2bmeA1 LEU 61 HG -0.11 0.08 -0.10 -0.04 1.64 1.48 2bmeA1 LEU 61 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2bmeA1 LEU 61 HD23 -0.55 0.01 -0.19 -0.04 0.89 0.12 2bmeA1 GLN 62 H -0.06 0.73 0.33 -0.55 8.47 8.92 2bmeA1 GLN 62 HA -0.28 0.13 0.91 -0.75 4.36 4.36 2bmeA1 GLN 62 HB2 0.21 0.02 0.15 -0.04 2.15 2.48 2bmeA1 GLN 62 HB3 0.38 0.00 0.03 -0.04 2.02 2.39 2bmeA1 GLN 62 HG2 0.12 0.01 -0.08 -0.04 2.40 2.41 2bmeA1 GLN 62 HG3 0.02 -0.00 -0.20 -0.04 2.39 2.18 2bmeA1 GLN 62 HE21 0.11 0.01 -0.07 -0.04 6.97 6.98 2bmeA1 GLN 62 HE22 0.10 -0.01 -0.09 -0.04 7.69 7.66 2bmeA1 ILE 63 H -0.89 0.79 0.32 -0.55 8.25 7.92 2bmeA1 ILE 63 HA 0.03 0.26 0.93 -0.75 4.18 4.65 2bmeA1 ILE 63 HB -0.30 -0.00 0.10 -0.04 1.89 1.65 2bmeA1 ILE 63 HG12 0.18 -0.00 -0.22 -0.04 1.49 1.40 2bmeA1 ILE 63 HG13 -0.17 -0.06 -0.49 -0.04 1.21 0.45 2bmeA1 ILE 63 HG23 0.16 -0.03 -0.34 -0.04 0.93 0.67 2bmeA1 ILE 63 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 2bmeA1 TRP 64 H 0.30 0.77 0.40 -0.55 7.97 8.89 2bmeA1 TRP 64 HA 0.11 0.24 0.96 -0.75 4.62 5.18 2bmeA1 TRP 64 HB2 0.12 0.03 0.28 -0.04 3.23 3.63 2bmeA1 TRP 64 HB3 -0.02 -0.03 0.02 -0.04 3.23 3.16 2bmeA1 TRP 64 HD1 0.25 0.15 0.04 -0.04 7.22 7.61 2bmeA1 TRP 64 HE1 0.29 0.00 -0.09 -0.04 10.20 10.36 2bmeA1 TRP 64 HE3 0.17 0.02 -0.12 -0.04 7.59 7.62 2bmeA1 TRP 64 HZ2 -0.02 0.00 -0.08 -0.04 7.44 7.30 2bmeA1 TRP 64 HZ3 0.15 -0.03 -0.16 -0.04 7.13 7.05 2bmeA1 TRP 64 HH2 -0.13 -0.01 -0.07 -0.04 7.19 6.93 2bmeA1 ASP 65 H 0.06 0.68 0.20 -0.55 8.40 8.80 2bmeA1 ASP 65 HA 0.05 0.04 0.75 -0.75 4.63 4.72 2bmeA1 ASP 65 HB2 0.02 0.01 -0.07 -0.04 2.71 2.62 2bmeA1 ASP 65 HB3 0.01 0.00 0.08 -0.04 2.70 2.75 2bmeA1 THR 66 H -0.00 0.49 0.31 -0.55 8.28 8.53 2bmeA1 THR 66 HA -0.10 0.14 0.61 -0.75 4.39 4.29 2bmeA1 THR 66 HB -0.06 -0.02 0.15 -0.04 4.32 4.35 2bmeA1 THR 66 HG23 -0.16 0.04 -0.01 -0.04 1.22 1.05 2bmeA1 ALA 67 H -0.07 0.26 0.25 -0.55 8.40 8.29 2bmeA1 ALA 67 HA 0.02 -0.06 0.72 -0.75 4.34 4.26 2bmeA1 ALA 67 HB3 -0.13 -0.01 0.20 -0.04 1.41 1.43 2bmeA1 GLY 68 H 0.14 -0.01 0.24 -0.55 8.43 8.25 2bmeA1 GLY 68 HA2 0.35 0.28 0.73 -0.51 4.01 4.86 2bmeA1 GLY 68 HA3 0.20 -0.02 0.21 -0.51 4.01 3.89 2bmeA1 GLN 69 H 0.23 0.05 0.05 -0.55 8.47 8.25 2bmeA1 GLN 69 HA 0.11 0.02 0.44 -0.75 4.36 4.18 2bmeA1 GLN 69 HB2 0.33 0.06 0.12 -0.04 2.15 2.63 2bmeA1 GLN 69 HB3 0.05 -0.03 0.07 -0.04 2.02 2.06 2bmeA1 GLN 69 HG2 -0.09 0.03 0.09 -0.04 2.40 2.39 2bmeA1 GLN 69 HG3 0.02 -0.10 0.12 -0.04 2.39 2.38 2bmeA1 GLN 69 HE21 -0.22 0.08 0.01 -0.04 6.97 6.79 2bmeA1 GLN 69 HE22 -0.66 -0.02 0.02 -0.04 7.69 7.00 2bmeA1 GLU 70 H 0.04 0.14 0.22 -0.55 8.60 8.46 2bmeA1 GLU 70 HA 0.02 0.15 0.41 -0.75 4.29 4.12 2bmeA1 GLU 70 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.20 2bmeA1 GLU 70 HB3 -0.03 0.06 0.01 -0.04 1.99 2.00 2bmeA1 GLU 70 HG2 -0.02 0.02 0.10 -0.04 2.34 2.40 2bmeA1 GLU 70 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 2bmeA1 ARG 71 H -0.08 0.03 -0.24 -0.55 8.46 7.62 2bmeA1 ARG 71 HA -0.13 0.12 0.33 -0.75 4.34 3.90 2bmeA1 ARG 71 HB2 -0.28 0.07 0.10 -0.04 1.90 1.75 2bmeA1 ARG 71 HB3 -0.18 -0.02 0.08 -0.04 1.80 1.64 2bmeA1 ARG 71 HG2 -0.47 -0.12 -0.08 -0.04 1.67 0.96 2bmeA1 ARG 71 HG3 -1.21 0.06 -0.19 -0.04 1.67 0.29 2bmeA1 ARG 71 HD2 -0.22 0.05 -0.00 -0.04 3.22 3.01 2bmeA1 ARG 71 HD3 -0.16 -0.06 -0.00 -0.04 3.22 2.96 2bmeA1 PHE 72 H 0.07 0.44 -0.52 -0.55 8.34 7.77 2bmeA1 PHE 72 HA 0.04 0.19 0.81 -0.75 4.62 4.90 2bmeA1 PHE 72 HB2 0.07 0.13 -0.00 -0.04 3.15 3.30 2bmeA1 PHE 72 HB3 0.06 -0.05 0.20 -0.04 3.06 3.23 2bmeA1 PHE 72 HD2 0.04 -0.03 0.02 -0.04 7.28 7.27 2bmeA1 PHE 72 HE2 0.03 0.03 -0.05 -0.04 7.38 7.36 2bmeA1 PHE 72 HZ 0.03 0.06 -0.07 -0.04 7.32 7.30 2bmeA1 ARG 73 H 0.05 0.58 -0.20 -0.55 8.46 8.34 2bmeA1 ARG 73 HA 0.12 0.07 0.27 -0.75 4.34 4.04 2bmeA1 ARG 73 HB2 -0.02 0.07 0.18 -0.04 1.90 2.09 2bmeA1 ARG 73 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 2bmeA1 ARG 73 HG2 -0.19 -0.00 0.00 -0.04 1.67 1.45 2bmeA1 ARG 73 HG3 -0.08 0.01 -0.05 -0.04 1.67 1.52 2bmeA1 ARG 73 HD2 -0.60 0.01 -0.02 -0.04 3.22 2.56 2bmeA1 ARG 73 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 2bmeA1 SER 74 H 0.06 0.16 -0.18 -0.55 8.46 7.95 2bmeA1 SER 74 HA 0.06 0.12 0.45 -0.75 4.49 4.37 2bmeA1 SER 74 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 2bmeA1 SER 74 HB3 0.03 0.00 0.06 -0.04 3.93 3.98 2bmeA1 VAL 75 H 0.15 0.10 -0.31 -0.55 8.24 7.63 2bmeA1 VAL 75 HA 0.15 0.10 0.49 -0.75 4.13 4.11 2bmeA1 VAL 75 HB 0.25 0.09 0.17 -0.04 2.12 2.59 2bmeA1 VAL 75 HG13 0.14 -0.00 -0.13 -0.04 0.97 0.94 2bmeA1 VAL 75 HG23 0.20 -0.01 0.02 -0.04 0.95 1.12 2bmeA1 THR 76 H 0.17 0.54 0.05 -0.55 8.28 8.49 2bmeA1 THR 76 HA 0.04 -0.00 0.47 -0.75 4.39 4.14 2bmeA1 THR 76 HB 0.20 0.07 0.15 -0.04 4.32 4.70 2bmeA1 THR 76 HG23 0.27 -0.02 -0.05 -0.04 1.22 1.38 2bmeA1 ARG 77 H 0.15 0.55 -0.24 -0.55 8.46 8.37 2bmeA1 ARG 77 HA 0.35 0.00 0.38 -0.75 4.34 4.31 2bmeA1 ARG 77 HB2 0.12 0.07 0.11 -0.04 1.90 2.16 2bmeA1 ARG 77 HB3 0.17 -0.00 0.01 -0.04 1.80 1.94 2bmeA1 ARG 77 HG2 0.23 -0.03 0.02 -0.04 1.67 1.86 2bmeA1 ARG 77 HG3 0.16 0.03 0.05 -0.04 1.67 1.87 2bmeA1 ARG 77 HD2 0.04 -0.05 -0.15 -0.04 3.22 3.02 2bmeA1 ARG 77 HD3 0.05 0.02 -0.02 -0.04 3.22 3.22 2bmeA1 SER 78 H 0.16 0.38 -0.52 -0.55 8.46 7.93 2bmeA1 SER 78 HA 0.04 0.05 0.46 -0.75 4.49 4.28 2bmeA1 SER 78 HB2 -0.06 -0.07 0.14 -0.04 3.95 3.92 2bmeA1 SER 78 HB3 0.05 0.06 0.17 -0.04 3.93 4.16 2bmeA1 TYR 79 H 0.18 0.45 -0.45 -0.55 8.29 7.92 2bmeA1 TYR 79 HA -0.14 0.16 0.63 -0.75 4.56 4.45 2bmeA1 TYR 79 HB2 -0.15 0.14 0.10 -0.04 3.06 3.11 2bmeA1 TYR 79 HB3 -0.13 -0.05 0.03 -0.04 2.98 2.79 2bmeA1 TYR 79 HD2 -0.31 0.12 -0.01 -0.04 7.15 6.91 2bmeA1 TYR 79 HE2 -0.61 -0.03 -0.09 -0.04 6.85 6.08 2bmeA1 TYR 80 H 0.11 0.30 -0.20 -0.55 8.29 7.95 2bmeA1 TYR 80 HA 0.11 -0.01 0.34 -0.75 4.56 4.24 2bmeA1 TYR 80 HB2 0.06 0.13 -0.06 -0.04 3.06 3.15 2bmeA1 TYR 80 HB3 0.06 -0.02 -0.33 -0.04 2.98 2.66 2bmeA1 TYR 80 HD2 0.09 0.13 0.01 -0.04 7.15 7.35 2bmeA1 TYR 80 HE2 0.15 -0.05 -0.11 -0.04 6.85 6.80 2bmeA1 ARG 81 H 0.11 0.13 -0.27 -0.55 8.46 7.87 2bmeA1 ARG 81 HA 0.07 0.01 0.44 -0.75 4.34 4.11 2bmeA1 ARG 81 HB2 0.03 0.03 0.11 -0.04 1.90 2.03 2bmeA1 ARG 81 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 2bmeA1 ARG 81 HG2 0.03 -0.08 0.09 -0.04 1.67 1.68 2bmeA1 ARG 81 HG3 0.03 0.11 0.07 -0.04 1.67 1.84 2bmeA1 ARG 81 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2bmeA1 ARG 81 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2bmeA1 GLY 82 H 0.06 0.09 0.22 -0.55 8.43 8.26 2bmeA1 GLY 82 HA2 0.07 -0.04 0.37 -0.51 4.01 3.90 2bmeA1 GLY 82 HA3 0.06 0.09 0.52 -0.51 4.01 4.16 2bmeA1 ALA 83 H 0.12 0.54 -0.41 -0.55 8.40 8.11 2bmeA1 ALA 83 HA 0.21 0.00 0.70 -0.75 4.34 4.50 2bmeA1 ALA 83 HB3 0.17 0.04 0.05 -0.04 1.41 1.64 2bmeA1 ALA 84 H 0.23 0.50 0.45 -0.55 8.40 9.03 2bmeA1 ALA 84 HA 0.03 0.13 0.80 -0.75 4.34 4.55 2bmeA1 ALA 84 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 2bmeA1 GLY 85 H 0.16 0.37 0.34 -0.55 8.43 8.74 2bmeA1 GLY 85 HA2 -0.19 0.27 0.81 -0.51 4.01 4.39 2bmeA1 GLY 85 HA3 -0.61 -0.05 0.42 -0.51 4.01 3.26 2bmeA1 ALA 86 H -0.25 0.74 0.44 -0.55 8.40 8.78 2bmeA1 ALA 86 HA -0.12 0.14 0.61 -0.75 4.34 4.22 2bmeA1 ALA 86 HB3 0.02 0.01 -0.07 -0.04 1.41 1.32 2bmeA1 LEU 87 H -0.15 0.63 0.34 -0.55 8.37 8.64 2bmeA1 LEU 87 HA -0.19 0.23 0.96 -0.75 4.35 4.59 2bmeA1 LEU 87 HB2 -0.27 -0.02 0.22 -0.04 1.64 1.53 2bmeA1 LEU 87 HB3 -0.25 -0.06 -0.01 -0.04 1.64 1.28 2bmeA1 LEU 87 HG -0.39 0.06 -0.04 -0.04 1.64 1.23 2bmeA1 LEU 87 HD13 -0.49 0.03 -0.26 -0.04 0.93 0.16 2bmeA1 LEU 87 HD23 -1.17 -0.03 -0.15 -0.04 0.89 -0.50 2bmeA1 LEU 88 H -0.07 0.69 0.23 -0.55 8.37 8.67 2bmeA1 LEU 88 HA -0.18 0.18 0.84 -0.75 4.35 4.43 2bmeA1 LEU 88 HB2 -0.01 0.03 -0.09 -0.04 1.64 1.52 2bmeA1 LEU 88 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2bmeA1 LEU 88 HG 0.02 -0.06 -0.33 -0.04 1.64 1.23 2bmeA1 LEU 88 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.44 2bmeA1 LEU 88 HD23 0.14 0.02 -0.12 -0.04 0.89 0.89 2bmeA1 VAL 89 H -0.24 0.61 0.38 -0.55 8.24 8.44 2bmeA1 VAL 89 HA -0.03 0.27 0.79 -0.75 4.13 4.40 2bmeA1 VAL 89 HB -0.12 -0.04 -0.00 -0.04 2.12 1.92 2bmeA1 VAL 89 HG13 -0.07 -0.04 -0.24 -0.04 0.97 0.58 2bmeA1 VAL 89 HG23 -0.10 0.02 -0.22 -0.04 0.95 0.60 2bmeA1 TYR 90 H -0.07 0.61 0.40 -0.55 8.29 8.68 2bmeA1 TYR 90 HA 0.01 0.11 0.52 -0.75 4.56 4.45 2bmeA1 TYR 90 HB2 0.08 -0.13 -0.20 -0.04 3.06 2.77 2bmeA1 TYR 90 HB3 0.04 0.15 -0.11 -0.04 2.98 3.01 2bmeA1 TYR 90 HD2 0.08 0.09 -0.28 -0.04 7.15 7.01 2bmeA1 TYR 90 HE2 0.04 0.03 -0.23 -0.04 6.85 6.64 2bmeA1 ASP 91 H 0.22 0.19 0.10 -0.55 8.40 8.37 2bmeA1 ASP 91 HA -0.06 0.22 0.77 -0.75 4.63 4.81 2bmeA1 ASP 91 HB2 0.05 0.06 0.01 -0.04 2.71 2.79 2bmeA1 ASP 91 HB3 0.10 -0.03 0.17 -0.04 2.70 2.90 2bmeA1 ILE 92 H -0.08 0.71 0.16 -0.55 8.25 8.50 2bmeA1 ILE 92 HA 0.21 0.06 0.23 -0.75 4.18 3.92 2bmeA1 ILE 92 HB 0.07 0.02 0.08 -0.04 1.89 2.02 2bmeA1 ILE 92 HG12 -0.03 0.07 -0.39 -0.04 1.49 1.11 2bmeA1 ILE 92 HG13 0.01 -0.01 -0.28 -0.04 1.21 0.89 2bmeA1 ILE 92 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.70 2bmeA1 ILE 92 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 2bmeA1 THR 93 H 0.04 0.04 -0.44 -0.55 8.28 7.37 2bmeA1 THR 93 HA 0.03 0.19 0.83 -0.75 4.39 4.69 2bmeA1 THR 93 HB 0.02 0.16 0.13 -0.04 4.32 4.59 2bmeA1 THR 93 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2bmeA1 SER 94 H 0.10 0.54 -0.35 -0.55 8.46 8.21 2bmeA1 SER 94 HA 0.06 0.25 1.01 -0.75 4.49 5.06 2bmeA1 SER 94 HB2 0.07 0.09 -0.11 -0.04 3.95 3.96 2bmeA1 SER 94 HB3 0.10 -0.08 0.18 -0.04 3.93 4.09 2bmeA1 ARG 95 H 0.05 0.31 0.06 -0.55 8.46 8.32 2bmeA1 ARG 95 HA 0.07 0.08 0.28 -0.75 4.34 4.02 2bmeA1 ARG 95 HB2 0.02 0.15 0.08 -0.04 1.90 2.11 2bmeA1 ARG 95 HB3 0.04 0.00 0.09 -0.04 1.80 1.89 2bmeA1 ARG 95 HG2 0.04 -0.00 -0.15 -0.04 1.67 1.53 2bmeA1 ARG 95 HG3 0.10 -0.08 0.04 -0.04 1.67 1.69 2bmeA1 ARG 95 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 2bmeA1 ARG 95 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 2bmeA1 GLU 96 H 0.06 0.13 -0.16 -0.55 8.60 8.08 2bmeA1 GLU 96 HA 0.04 0.11 0.41 -0.75 4.29 4.10 2bmeA1 GLU 96 HB2 0.04 0.05 0.09 -0.04 2.09 2.24 2bmeA1 GLU 96 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 2bmeA1 GLU 96 HG2 0.04 0.04 -0.01 -0.04 2.34 2.38 2bmeA1 GLU 96 HG3 0.06 -0.02 -0.17 -0.04 2.34 2.17 2bmeA1 THR 97 H 0.11 0.26 -0.29 -0.55 8.28 7.82 2bmeA1 THR 97 HA 0.15 0.06 0.38 -0.75 4.39 4.22 2bmeA1 THR 97 HB 0.17 -0.01 0.17 -0.04 4.32 4.61 2bmeA1 THR 97 HG23 0.12 0.01 0.01 -0.04 1.22 1.31 2bmeA1 TYR 98 H 0.16 0.31 -0.22 -0.55 8.29 7.98 2bmeA1 TYR 98 HA -0.40 0.05 0.50 -0.75 4.56 3.96 2bmeA1 TYR 98 HB2 -0.39 -0.04 0.01 -0.04 3.06 2.60 2bmeA1 TYR 98 HB3 -0.18 0.12 0.16 -0.04 2.98 3.04 2bmeA1 TYR 98 HD2 -0.91 0.01 -0.07 -0.04 7.15 6.14 2bmeA1 TYR 98 HE2 -0.43 0.02 -0.06 -0.04 6.85 6.34 2bmeA1 ASN 99 H 0.00 0.64 0.03 -0.55 8.53 8.66 2bmeA1 ASN 99 HA -0.32 0.06 0.43 -0.75 4.76 4.17 2bmeA1 ASN 99 HB2 -0.02 0.06 0.16 -0.04 2.88 3.04 2bmeA1 ASN 99 HB3 -0.06 -0.02 0.06 -0.04 2.79 2.73 2bmeA1 ASN 99 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.94 2bmeA1 ASN 99 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.62 2bmeA1 ALA 100 H 0.00 0.30 -0.50 -0.55 8.40 7.66 2bmeA1 ALA 100 HA 0.00 0.07 0.51 -0.75 4.34 4.16 2bmeA1 ALA 100 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 2bmeA1 LEU 101 H -0.18 0.54 -0.47 -0.55 8.37 7.71 2bmeA1 LEU 101 HA 0.30 -0.02 0.21 -0.75 4.35 4.08 2bmeA1 LEU 101 HB2 -0.58 0.13 0.09 -0.04 1.64 1.25 2bmeA1 LEU 101 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.60 2bmeA1 LEU 101 HG -0.16 0.09 0.13 -0.04 1.64 1.66 2bmeA1 LEU 101 HD13 -0.60 -0.00 -0.02 -0.04 0.93 0.26 2bmeA1 LEU 101 HD23 0.10 -0.03 -0.17 -0.04 0.89 0.75 2bmeA1 THR 102 H -0.05 0.25 -0.25 -0.55 8.28 7.68 2bmeA1 THR 102 HA 0.15 0.10 0.35 -0.75 4.39 4.23 2bmeA1 THR 102 HB -0.01 0.03 0.06 -0.04 4.32 4.36 2bmeA1 THR 102 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2bmeA1 ASN 103 H -0.01 0.23 -0.24 -0.55 8.53 7.96 2bmeA1 ASN 103 HA -0.07 0.08 0.42 -0.75 4.76 4.44 2bmeA1 ASN 103 HB2 -0.28 0.07 0.09 -0.04 2.88 2.73 2bmeA1 ASN 103 HB3 -0.22 -0.01 0.05 -0.04 2.79 2.57 2bmeA1 ASN 103 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.93 2bmeA1 ASN 103 HD22 -0.07 0.02 -0.05 -0.04 7.74 7.61 2bmeA1 TRP 104 H 0.18 0.36 -0.17 -0.55 7.97 7.79 2bmeA1 TRP 104 HA 0.07 0.02 0.41 -0.75 4.62 4.37 2bmeA1 TRP 104 HB2 0.06 0.13 0.10 -0.04 3.23 3.47 2bmeA1 TRP 104 HB3 0.10 -0.02 -0.05 -0.04 3.23 3.21 2bmeA1 TRP 104 HD1 0.02 0.10 -0.26 -0.04 7.22 7.04 2bmeA1 TRP 104 HE1 0.05 -0.07 -0.04 -0.04 10.20 10.09 2bmeA1 TRP 104 HE3 0.20 0.06 -0.02 -0.04 7.59 7.79 2bmeA1 TRP 104 HZ2 0.07 0.04 -0.24 -0.04 7.44 7.26 2bmeA1 TRP 104 HZ3 0.10 0.08 -0.04 -0.04 7.13 7.23 2bmeA1 TRP 104 HH2 0.07 0.15 -0.00 -0.04 7.19 7.37 2bmeA1 LEU 105 H 0.22 0.56 -0.10 -0.55 8.37 8.50 2bmeA1 LEU 105 HA 0.10 0.02 0.38 -0.75 4.35 4.10 2bmeA1 LEU 105 HB2 0.09 0.06 0.12 -0.04 1.64 1.87 2bmeA1 LEU 105 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 2bmeA1 LEU 105 HG 0.18 0.01 -0.01 -0.04 1.64 1.77 2bmeA1 LEU 105 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2bmeA1 LEU 105 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 2bmeA1 THR 106 H 0.02 0.54 -0.15 -0.55 8.28 8.14 2bmeA1 THR 106 HA -0.03 0.04 0.47 -0.75 4.39 4.11 2bmeA1 THR 106 HB -0.05 0.11 0.15 -0.04 4.32 4.49 2bmeA1 THR 106 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.04 2bmeA1 ASP 107 H -0.04 0.47 -0.21 -0.55 8.40 8.07 2bmeA1 ASP 107 HA -0.11 0.03 0.51 -0.75 4.63 4.30 2bmeA1 ASP 107 HB2 0.04 0.14 0.21 -0.04 2.71 3.06 2bmeA1 ASP 107 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.55 2bmeA1 ALA 108 H -0.10 0.52 -0.08 -0.55 8.40 8.19 2bmeA1 ALA 108 HA -0.77 -0.04 0.36 -0.75 4.34 3.13 2bmeA1 ALA 108 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2bmeA1 ARG 109 H -0.09 0.46 -0.25 -0.55 8.46 8.03 2bmeA1 ARG 109 HA -0.06 0.07 0.33 -0.75 4.34 3.93 2bmeA1 ARG 109 HB2 -0.05 0.03 0.16 -0.04 1.90 1.99 2bmeA1 ARG 109 HB3 -0.04 -0.06 0.00 -0.04 1.80 1.66 2bmeA1 ARG 109 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.60 2bmeA1 ARG 109 HG3 -0.04 -0.00 0.01 -0.04 1.67 1.60 2bmeA1 ARG 109 HD2 -0.03 0.00 -0.24 -0.04 3.22 2.91 2bmeA1 ARG 109 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 2bmeA1 MET 110 H -0.11 0.35 -0.29 -0.55 8.47 7.86 2bmeA1 MET 110 HA -0.05 0.08 0.63 -0.75 4.52 4.43 2bmeA1 MET 110 HB2 -0.05 -0.06 0.08 -0.04 2.15 2.07 2bmeA1 MET 110 HB3 -0.08 0.08 0.17 -0.04 2.03 2.15 2bmeA1 MET 110 HG2 -0.04 -0.09 -0.01 -0.04 2.63 2.45 2bmeA1 MET 110 HG3 -0.04 0.02 -0.20 -0.04 2.56 2.30 2bmeA1 MET 110 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 2bmeA1 LEU 111 H -0.20 0.33 -0.05 -0.55 8.37 7.90 2bmeA1 LEU 111 HA -0.03 0.17 0.71 -0.75 4.35 4.45 2bmeA1 LEU 111 HB2 -0.25 -0.02 0.01 -0.04 1.64 1.34 2bmeA1 LEU 111 HB3 0.08 -0.05 0.05 -0.04 1.64 1.68 2bmeA1 LEU 111 HG -0.08 0.00 -0.04 -0.04 1.64 1.47 2bmeA1 LEU 111 HD13 0.06 -0.01 0.01 -0.04 0.93 0.96 2bmeA1 LEU 111 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 2bmeA1 ALA 112 H -0.15 0.41 0.06 -0.55 8.40 8.17 2bmeA1 ALA 112 HA 0.09 0.07 0.63 -0.75 4.34 4.37 2bmeA1 ALA 112 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 2bmeA1 SER 113 H 0.05 0.13 0.12 -0.55 8.46 8.23 2bmeA1 SER 113 HA 0.01 0.05 0.53 -0.75 4.49 4.33 2bmeA1 SER 113 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 2bmeA1 SER 113 HB3 0.03 0.09 0.10 -0.04 3.93 4.11 2bmeA1 GLN 114 H -0.00 0.12 0.18 -0.55 8.47 8.22 2bmeA1 GLN 114 HA -0.02 0.17 0.48 -0.75 4.36 4.25 2bmeA1 GLN 114 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 2bmeA1 GLN 114 HB3 -0.01 0.01 0.16 -0.04 2.02 2.13 2bmeA1 GLN 114 HG2 -0.01 -0.04 0.13 -0.04 2.40 2.44 2bmeA1 GLN 114 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.37 2bmeA1 GLN 114 HE21 -0.03 0.40 0.04 -0.04 6.97 7.35 2bmeA1 GLN 114 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.58 2bmeA1 ASN 115 H -0.00 -0.09 -0.56 -0.55 8.53 7.34 2bmeA1 ASN 115 HA -0.02 0.30 0.84 -0.75 4.76 5.12 2bmeA1 ASN 115 HB2 -0.00 -0.07 0.01 -0.04 2.88 2.78 2bmeA1 ASN 115 HB3 -0.02 0.02 0.14 -0.04 2.79 2.89 2bmeA1 ASN 115 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 2bmeA1 ASN 115 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 2bmeA1 ILE 116 H -0.00 0.46 -0.32 -0.55 8.25 7.83 2bmeA1 ILE 116 HA -0.02 0.15 0.44 -0.75 4.18 4.00 2bmeA1 ILE 116 HB 0.04 -0.01 0.02 -0.04 1.89 1.90 2bmeA1 ILE 116 HG12 -0.01 -0.03 -0.47 -0.04 1.49 0.95 2bmeA1 ILE 116 HG13 0.02 0.01 -0.59 -0.04 1.21 0.61 2bmeA1 ILE 116 HG23 0.01 0.01 -0.22 -0.04 0.93 0.70 2bmeA1 ILE 116 HD13 0.14 -0.02 -0.24 -0.04 0.88 0.73 2bmeA1 VAL 117 H -0.08 0.46 0.28 -0.55 8.24 8.34 2bmeA1 VAL 117 HA -0.06 0.18 0.81 -0.75 4.13 4.30 2bmeA1 VAL 117 HB -0.15 -0.05 0.29 -0.04 2.12 2.17 2bmeA1 VAL 117 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.74 2bmeA1 VAL 117 HG23 -0.08 0.04 -0.07 -0.04 0.95 0.80 2bmeA1 ILE 118 H -0.05 0.30 0.13 -0.55 8.25 8.08 2bmeA1 ILE 118 HA -0.10 0.26 1.00 -0.75 4.18 4.59 2bmeA1 ILE 118 HB -0.02 0.07 0.06 -0.04 1.89 1.96 2bmeA1 ILE 118 HG12 0.01 -0.05 -0.18 -0.04 1.49 1.24 2bmeA1 ILE 118 HG13 -0.01 0.02 -0.51 -0.04 1.21 0.66 2bmeA1 ILE 118 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.61 2bmeA1 ILE 118 HD13 0.04 0.01 -0.14 -0.04 0.88 0.74 2bmeA1 ILE 119 H -0.13 0.55 0.38 -0.55 8.25 8.50 2bmeA1 ILE 119 HA -0.03 0.21 0.94 -0.75 4.18 4.55 2bmeA1 ILE 119 HB -0.17 -0.10 0.12 -0.04 1.89 1.70 2bmeA1 ILE 119 HG12 -0.17 0.02 -0.10 -0.04 1.49 1.19 2bmeA1 ILE 119 HG13 -0.15 0.06 -0.01 -0.04 1.21 1.07 2bmeA1 ILE 119 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2bmeA1 ILE 119 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.65 2bmeA1 LEU 120 H 0.09 0.66 0.26 -0.55 8.37 8.84 2bmeA1 LEU 120 HA 0.11 0.22 0.88 -0.75 4.35 4.80 2bmeA1 LEU 120 HB2 0.15 0.05 -0.01 -0.04 1.64 1.79 2bmeA1 LEU 120 HB3 0.29 0.01 0.10 -0.04 1.64 1.99 2bmeA1 LEU 120 HG 0.46 -0.10 -0.34 -0.04 1.64 1.62 2bmeA1 LEU 120 HD13 0.23 0.06 -0.09 -0.04 0.93 1.09 2bmeA1 LEU 120 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 2bmeA1 CYS 121 H 0.08 0.76 0.32 -0.55 8.50 9.12 2bmeA1 CYS 121 HA 0.03 0.35 0.88 -0.75 4.58 5.09 2bmeA1 CYS 121 HB2 -0.07 -0.05 0.04 -0.04 2.97 2.85 2bmeA1 CYS 121 HB3 -0.08 -0.11 -0.11 -0.04 2.97 2.63 2bmeA1 GLY 122 H 0.15 0.59 0.26 -0.55 8.43 8.89 2bmeA1 GLY 122 HA2 -1.28 0.09 0.80 -0.51 4.01 3.11 2bmeA1 GLY 122 HA3 -0.21 0.01 0.34 -0.51 4.01 3.64 2bmeA1 ASN 123 H -0.34 0.81 0.29 -0.55 8.53 8.74 2bmeA1 ASN 123 HA -0.10 0.09 0.48 -0.75 4.76 4.48 2bmeA1 ASN 123 HB2 -0.09 0.03 -0.03 -0.04 2.88 2.74 2bmeA1 ASN 123 HB3 -0.08 0.25 0.11 -0.04 2.79 3.02 2bmeA1 ASN 123 HD21 0.03 -0.16 0.07 -0.04 7.03 6.93 2bmeA1 ASN 123 HD22 -0.00 0.60 0.20 -0.04 7.74 8.50 2bmeA1 LYS 124 H -0.05 0.05 0.27 -0.55 8.42 8.13 2bmeA1 LYS 124 HA -0.06 -0.09 0.43 -0.75 4.32 3.86 2bmeA1 LYS 124 HB2 -0.02 0.09 0.32 -0.04 1.87 2.21 2bmeA1 LYS 124 HB3 -0.02 0.00 0.23 -0.04 1.79 1.96 2bmeA1 LYS 124 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.36 2bmeA1 LYS 124 HG3 -0.02 0.08 -0.28 -0.04 1.46 1.21 2bmeA1 LYS 124 HD2 0.02 -0.05 0.00 -0.04 1.69 1.61 2bmeA1 LYS 124 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2bmeA1 LYS 124 HE2 0.05 -0.10 -0.16 -0.04 2.99 2.74 2bmeA1 LYS 124 HE3 0.03 0.04 -0.04 -0.04 2.99 2.97 2bmeA1 LYS 125 H -0.06 0.55 0.14 -0.55 8.42 8.49 2bmeA1 LYS 125 HA -0.03 0.12 0.32 -0.75 4.32 3.97 2bmeA1 LYS 125 HB2 -0.04 0.04 0.02 -0.04 1.87 1.84 2bmeA1 LYS 125 HB3 -0.06 0.17 0.00 -0.04 1.79 1.86 2bmeA1 LYS 125 HG2 -0.06 -0.16 -0.28 -0.04 1.46 0.92 2bmeA1 LYS 125 HG3 -0.06 0.03 -0.30 -0.04 1.46 1.09 2bmeA1 LYS 125 HD2 -0.07 0.05 -0.60 -0.04 1.69 1.03 2bmeA1 LYS 125 HD3 -0.07 -0.04 -0.21 -0.04 1.68 1.32 2bmeA1 LYS 125 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.78 2bmeA1 LYS 125 HE3 -0.11 0.06 -0.08 -0.04 2.99 2.82 2bmeA1 ASP 126 H -0.07 -0.06 -0.33 -0.55 8.40 7.39 2bmeA1 ASP 126 HA -0.05 0.16 0.48 -0.75 4.63 4.47 2bmeA1 ASP 126 HB2 -0.08 0.12 0.08 -0.04 2.71 2.79 2bmeA1 ASP 126 HB3 -0.09 -0.08 0.07 -0.04 2.70 2.56 2bmeA1 LEU 127 H -0.04 0.49 -0.35 -0.55 8.37 7.93 2bmeA1 LEU 127 HA -0.02 0.16 0.66 -0.75 4.35 4.38 2bmeA1 LEU 127 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 2bmeA1 LEU 127 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.75 2bmeA1 LEU 127 HG -0.04 -0.15 -0.01 -0.04 1.64 1.40 2bmeA1 LEU 127 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 2bmeA1 LEU 127 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.79 2bmeA1 ASP 128 H -0.02 0.32 -0.62 -0.55 8.40 7.53 2bmeA1 ASP 128 HA -0.00 0.00 0.21 -0.75 4.63 4.08 2bmeA1 ASP 128 HB2 -0.02 0.20 0.13 -0.04 2.71 2.98 2bmeA1 ASP 128 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 2bmeA1 ALA 129 H -0.01 0.10 -0.33 -0.55 8.40 7.61 2bmeA1 ALA 129 HA -0.00 0.11 0.46 -0.75 4.34 4.15 2bmeA1 ALA 129 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2bmeA1 ASP 130 H 0.00 0.49 -0.30 -0.55 8.40 8.05 2bmeA1 ASP 130 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2bmeA1 ASP 130 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 2bmeA1 ASP 130 HB3 0.01 -0.02 0.19 -0.04 2.70 2.84 2bmeA1 ARG 131 H 0.01 0.38 -0.24 -0.55 8.46 8.05 2bmeA1 ARG 131 HA 0.02 -0.04 0.30 -0.75 4.34 3.86 2bmeA1 ARG 131 HB2 0.01 -0.04 0.11 -0.04 1.90 1.95 2bmeA1 ARG 131 HB3 0.01 0.08 0.09 -0.04 1.80 1.94 2bmeA1 ARG 131 HG2 0.02 -0.07 -0.42 -0.04 1.67 1.15 2bmeA1 ARG 131 HG3 0.04 -0.00 0.02 -0.04 1.67 1.69 2bmeA1 ARG 131 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 2bmeA1 ARG 131 HD3 0.05 -0.12 -0.12 -0.04 3.22 2.99 2bmeA1 GLU 132 H 0.02 0.63 0.45 -0.55 8.60 9.15 2bmeA1 GLU 132 HA 0.00 0.22 0.89 -0.75 4.29 4.64 2bmeA1 GLU 132 HB2 0.03 -0.07 -0.21 -0.04 2.09 1.80 2bmeA1 GLU 132 HB3 0.01 -0.15 0.01 -0.04 1.99 1.82 2bmeA1 GLU 132 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2bmeA1 GLU 132 HG3 0.02 0.25 -0.12 -0.04 2.34 2.45 2bmeA1 VAL 133 H 0.00 0.24 0.17 -0.55 8.24 8.10 2bmeA1 VAL 133 HA -0.19 0.14 0.85 -0.75 4.13 4.17 2bmeA1 VAL 133 HB 0.03 -0.04 0.07 -0.04 2.12 2.13 2bmeA1 VAL 133 HG13 -0.88 0.02 -0.14 -0.04 0.97 -0.06 2bmeA1 VAL 133 HG23 -0.18 0.00 -0.25 -0.04 0.95 0.48 2bmeA1 THR 134 H -0.11 0.16 0.08 -0.55 8.28 7.86 2bmeA1 THR 134 HA 0.05 0.20 0.55 -0.75 4.39 4.43 2bmeA1 THR 134 HB 0.06 -0.03 0.12 -0.04 4.32 4.43 2bmeA1 THR 134 HG23 -0.00 0.06 -0.01 -0.04 1.22 1.23 2bmeA1 PHE 135 H 0.24 0.22 0.17 -0.55 8.34 8.41 2bmeA1 PHE 135 HA 0.26 0.10 0.46 -0.75 4.62 4.68 2bmeA1 PHE 135 HB2 0.08 0.05 0.13 -0.04 3.15 3.37 2bmeA1 PHE 135 HB3 0.07 -0.02 0.12 -0.04 3.06 3.18 2bmeA1 PHE 135 HD2 0.10 -0.03 -0.06 -0.04 7.28 7.25 2bmeA1 PHE 135 HE2 -0.11 0.02 -0.05 -0.04 7.38 7.20 2bmeA1 PHE 135 HZ 0.01 0.07 -0.01 -0.04 7.32 7.35 2bmeA1 LEU 136 H 0.15 0.10 -0.09 -0.55 8.37 7.99 2bmeA1 LEU 136 HA -0.10 0.14 0.40 -0.75 4.35 4.03 2bmeA1 LEU 136 HB2 0.07 -0.05 0.11 -0.04 1.64 1.73 2bmeA1 LEU 136 HB3 0.02 0.07 -0.03 -0.04 1.64 1.66 2bmeA1 LEU 136 HG 0.05 0.05 0.02 -0.04 1.64 1.72 2bmeA1 LEU 136 HD13 0.21 0.01 -0.02 -0.04 0.93 1.08 2bmeA1 LEU 136 HD23 0.07 0.02 0.01 -0.04 0.89 0.94 2bmeA1 GLU 137 H -0.03 0.02 -0.27 -0.55 8.60 7.77 2bmeA1 GLU 137 HA -0.02 0.12 0.35 -0.75 4.29 3.99 2bmeA1 GLU 137 HB2 -0.02 0.07 0.06 -0.04 2.09 2.16 2bmeA1 GLU 137 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.96 2bmeA1 GLU 137 HG2 -0.20 0.05 0.09 -0.04 2.34 2.24 2bmeA1 GLU 137 HG3 -0.25 0.06 -0.24 -0.04 2.34 1.87 2bmeA1 ALA 138 H -0.18 0.53 -0.12 -0.55 8.40 8.09 2bmeA1 ALA 138 HA -0.05 0.04 0.49 -0.75 4.34 4.07 2bmeA1 ALA 138 HB3 -0.49 0.01 -0.02 -0.04 1.41 0.88 2bmeA1 SER 139 H -0.26 0.44 -0.34 -0.55 8.46 7.75 2bmeA1 SER 139 HA -0.11 0.03 0.43 -0.75 4.49 4.09 2bmeA1 SER 139 HB2 -0.24 0.13 0.22 -0.04 3.95 4.02 2bmeA1 SER 139 HB3 -0.14 -0.02 0.05 -0.04 3.93 3.77 2bmeA1 ARG 140 H -0.07 0.39 -0.16 -0.55 8.46 8.06 2bmeA1 ARG 140 HA -0.03 0.04 0.35 -0.75 4.34 3.95 2bmeA1 ARG 140 HB2 -0.01 0.02 0.12 -0.04 1.90 1.98 2bmeA1 ARG 140 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 2bmeA1 ARG 140 HG2 0.01 0.01 -0.15 -0.04 1.67 1.49 2bmeA1 ARG 140 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 2bmeA1 ARG 140 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2bmeA1 ARG 140 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2bmeA1 PHE 141 H 0.11 0.42 -0.13 -0.55 8.34 8.18 2bmeA1 PHE 141 HA -0.07 0.04 0.38 -0.75 4.62 4.21 2bmeA1 PHE 141 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 2bmeA1 PHE 141 HB3 -0.10 0.08 0.13 -0.04 3.06 3.13 2bmeA1 PHE 141 HD2 -0.15 0.01 -0.11 -0.04 7.28 6.98 2bmeA1 PHE 141 HE2 -0.14 -0.01 -0.10 -0.04 7.38 7.09 2bmeA1 PHE 141 HZ -0.12 -0.03 -0.21 -0.04 7.32 6.91 2bmeA1 ALA 142 H -0.02 0.59 -0.15 -0.55 8.40 8.27 2bmeA1 ALA 142 HA -0.17 -0.00 0.41 -0.75 4.34 3.83 2bmeA1 ALA 142 HB3 -0.01 0.06 0.00 -0.04 1.41 1.43 2bmeA1 GLN 143 H -0.06 0.52 -0.14 -0.55 8.47 8.25 2bmeA1 GLN 143 HA -0.05 0.03 0.45 -0.75 4.36 4.04 2bmeA1 GLN 143 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.21 2bmeA1 GLN 143 HB3 -0.04 0.08 0.18 -0.04 2.02 2.19 2bmeA1 GLN 143 HG2 -0.04 0.02 -0.20 -0.04 2.40 2.14 2bmeA1 GLN 143 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 2bmeA1 GLN 143 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2bmeA1 GLN 143 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2bmeA1 GLU 144 H -0.13 0.59 -0.08 -0.55 8.60 8.43 2bmeA1 GLU 144 HA -0.10 0.00 0.43 -0.75 4.29 3.87 2bmeA1 GLU 144 HB2 -0.23 0.09 0.11 -0.04 2.09 2.01 2bmeA1 GLU 144 HB3 -0.13 -0.05 0.04 -0.04 1.99 1.80 2bmeA1 GLU 144 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.23 2bmeA1 GLU 144 HG3 -0.06 0.14 0.09 -0.04 2.34 2.47 2bmeA1 ASN 145 H -0.30 0.34 -0.49 -0.55 8.53 7.54 2bmeA1 ASN 145 HA -0.19 0.15 0.81 -0.75 4.76 4.77 2bmeA1 ASN 145 HB2 -0.54 0.05 0.09 -0.04 2.88 2.43 2bmeA1 ASN 145 HB3 -0.26 -0.04 0.12 -0.04 2.79 2.57 2bmeA1 ASN 145 HD21 -0.78 -0.11 -0.09 -0.04 7.03 6.02 2bmeA1 ASN 145 HD22 -1.45 0.37 -0.01 -0.04 7.74 6.61 2bmeA1 GLU 146 H -0.11 0.43 -0.30 -0.55 8.60 8.08 2bmeA1 GLU 146 HA -0.05 -0.00 0.31 -0.75 4.29 3.78 2bmeA1 GLU 146 HB2 -0.06 0.14 0.10 -0.04 2.09 2.24 2bmeA1 GLU 146 HB3 -0.04 -0.07 0.19 -0.04 1.99 2.03 2bmeA1 GLU 146 HG2 -0.05 0.06 0.01 -0.04 2.34 2.31 2bmeA1 GLU 146 HG3 -0.07 0.01 -0.24 -0.04 2.34 2.00 2bmeA1 LEU 147 H -0.07 0.57 -0.10 -0.55 8.37 8.23 2bmeA1 LEU 147 HA -0.02 0.24 0.98 -0.75 4.35 4.79 2bmeA1 LEU 147 HB2 -0.02 -0.14 -0.02 -0.04 1.64 1.43 2bmeA1 LEU 147 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 2bmeA1 LEU 147 HG -0.10 0.16 -0.25 -0.04 1.64 1.40 2bmeA1 LEU 147 HD13 0.01 -0.06 -0.11 -0.04 0.93 0.73 2bmeA1 LEU 147 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 2bmeA1 MET 148 H 0.01 0.23 0.19 -0.55 8.47 8.35 2bmeA1 MET 148 HA 0.06 0.09 0.72 -0.75 4.52 4.63 2bmeA1 MET 148 HB2 0.01 0.07 0.10 -0.04 2.15 2.28 2bmeA1 MET 148 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 2bmeA1 MET 148 HG2 0.03 -0.00 0.06 -0.04 2.63 2.68 2bmeA1 MET 148 HG3 0.01 0.01 -0.03 -0.04 2.56 2.51 2bmeA1 MET 148 HE3 -0.02 -0.00 -0.12 -0.04 2.10 1.91 2bmeA1 PHE 149 H 0.17 0.20 0.15 -0.55 8.34 8.30 2bmeA1 PHE 149 HA 0.04 0.34 0.99 -0.75 4.62 5.24 2bmeA1 PHE 149 HB2 0.06 0.04 -0.15 -0.04 3.15 3.06 2bmeA1 PHE 149 HB3 0.01 -0.00 0.06 -0.04 3.06 3.09 2bmeA1 PHE 149 HD2 -0.02 0.11 -0.13 -0.04 7.28 7.20 2bmeA1 PHE 149 HE2 -0.11 -0.04 -0.11 -0.04 7.38 7.08 2bmeA1 PHE 149 HZ 0.22 -0.06 -0.13 -0.04 7.32 7.31 2bmeA1 LEU 150 H -0.08 0.70 0.33 -0.55 8.37 8.78 2bmeA1 LEU 150 HA -0.31 0.12 0.75 -0.75 4.35 4.16 2bmeA1 LEU 150 HB2 -0.10 0.03 -0.01 -0.04 1.64 1.52 2bmeA1 LEU 150 HB3 -0.14 -0.02 -0.26 -0.04 1.64 1.18 2bmeA1 LEU 150 HG -0.08 -0.02 -0.05 -0.04 1.64 1.45 2bmeA1 LEU 150 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2bmeA1 LEU 150 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.57 2bmeA1 GLU 151 H -0.29 0.16 0.13 -0.55 8.60 8.04 2bmeA1 GLU 151 HA -0.12 0.17 0.98 -0.75 4.29 4.57 2bmeA1 GLU 151 HB2 -0.10 -0.03 0.12 -0.04 2.09 2.04 2bmeA1 GLU 151 HB3 -0.05 0.00 0.07 -0.04 1.99 1.97 2bmeA1 GLU 151 HG2 0.15 0.03 0.11 -0.04 2.34 2.59 2bmeA1 GLU 151 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 2bmeA1 THR 152 H -0.09 0.50 0.11 -0.55 8.28 8.25 2bmeA1 THR 152 HA -0.06 0.42 0.81 -0.75 4.39 4.81 2bmeA1 THR 152 HB -0.03 -0.01 -0.15 -0.04 4.32 4.10 2bmeA1 THR 152 HG23 -0.08 0.05 -0.37 -0.04 1.22 0.78 2bmeA1 SER 153 H -0.03 0.68 0.09 -0.55 8.46 8.65 2bmeA1 SER 153 HA -0.05 -0.08 0.64 -0.75 4.49 4.25 2bmeA1 SER 153 HB2 -0.07 0.04 0.08 -0.04 3.95 3.97 2bmeA1 SER 153 HB3 -0.06 0.02 0.16 -0.04 3.93 4.02 2bmeA1 ALA 154 H -0.00 0.14 0.05 -0.55 8.40 8.05 2bmeA1 ALA 154 HA 0.09 0.18 0.43 -0.75 4.34 4.29 2bmeA1 ALA 154 HB3 0.19 0.06 -0.14 -0.04 1.41 1.48 2bmeA1 LEU 155 H -0.21 -0.10 -0.22 -0.55 8.37 7.29 2bmeA1 LEU 155 HA -0.83 0.16 0.42 -0.75 4.35 3.34 2bmeA1 LEU 155 HB2 -1.24 0.03 0.05 -0.04 1.64 0.43 2bmeA1 LEU 155 HB3 -0.39 -0.20 0.10 -0.04 1.64 1.10 2bmeA1 LEU 155 HG -0.28 -0.05 -0.06 -0.04 1.64 1.21 2bmeA1 LEU 155 HD13 -0.19 0.03 -0.23 -0.04 0.93 0.49 2bmeA1 LEU 155 HD23 -0.54 0.02 -0.02 -0.04 0.89 0.31 2bmeA1 THR 156 H -0.12 -0.14 -0.12 -0.55 8.28 7.35 2bmeA1 THR 156 HA -0.06 0.31 0.73 -0.75 4.39 4.61 2bmeA1 THR 156 HB -0.05 0.12 0.09 -0.04 4.32 4.44 2bmeA1 THR 156 HG23 -0.09 -0.00 -0.02 -0.04 1.22 1.07 2bmeA1 GLY 157 H -0.02 0.28 -0.22 -0.55 8.43 7.93 2bmeA1 GLY 157 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 2bmeA1 GLY 157 HA3 0.02 0.25 0.62 -0.51 4.01 4.40 2bmeA1 GLU 158 H -0.02 -0.00 -0.22 -0.55 8.60 7.80 2bmeA1 GLU 158 HA -0.02 0.09 0.31 -0.75 4.29 3.92 2bmeA1 GLU 158 HB2 -0.04 0.07 0.04 -0.04 2.09 2.11 2bmeA1 GLU 158 HB3 -0.05 -0.19 0.05 -0.04 1.99 1.77 2bmeA1 GLU 158 HG2 -0.06 0.09 -0.21 -0.04 2.34 2.12 2bmeA1 GLU 158 HG3 -0.04 0.03 0.00 -0.04 2.34 2.29 2bmeA1 ASN 159 H -0.01 0.18 0.23 -0.55 8.53 8.39 2bmeA1 ASN 159 HA -0.01 -0.00 0.33 -0.75 4.76 4.33 2bmeA1 ASN 159 HB2 -0.06 0.22 -0.16 -0.04 2.88 2.84 2bmeA1 ASN 159 HB3 -0.06 -0.04 0.09 -0.04 2.79 2.75 2bmeA1 ASN 159 HD21 -0.09 -0.02 0.03 -0.04 7.03 6.90 2bmeA1 ASN 159 HD22 -0.10 0.47 0.10 -0.04 7.74 8.16 2bmeA1 VAL 160 H 0.04 0.54 -0.33 -0.55 8.24 7.94 2bmeA1 VAL 160 HA 0.05 0.05 0.32 -0.75 4.13 3.80 2bmeA1 VAL 160 HB 0.13 0.09 0.02 -0.04 2.12 2.32 2bmeA1 VAL 160 HG13 0.27 -0.00 -0.14 -0.04 0.97 1.06 2bmeA1 VAL 160 HG23 0.06 0.00 -0.32 -0.04 0.95 0.65 2bmeA1 GLU 161 H 0.14 0.19 0.01 -0.55 8.60 8.39 2bmeA1 GLU 161 HA 0.31 0.12 0.43 -0.75 4.29 4.40 2bmeA1 GLU 161 HB2 0.21 0.12 0.10 -0.04 2.09 2.48 2bmeA1 GLU 161 HB3 0.11 -0.06 0.08 -0.04 1.99 2.08 2bmeA1 GLU 161 HG2 0.12 -0.01 -0.13 -0.04 2.34 2.28 2bmeA1 GLU 161 HG3 0.27 -0.05 0.00 -0.04 2.34 2.52 2bmeA1 GLU 162 H 0.05 0.01 -0.38 -0.55 8.60 7.74 2bmeA1 GLU 162 HA 0.04 0.07 0.31 -0.75 4.29 3.95 2bmeA1 GLU 162 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2bmeA1 GLU 162 HB3 -0.01 0.08 0.00 -0.04 1.99 2.02 2bmeA1 GLU 162 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 2bmeA1 GLU 162 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.15 2bmeA1 ALA 163 H -0.03 0.42 -0.33 -0.55 8.40 7.91 2bmeA1 ALA 163 HA -0.10 0.04 0.34 -0.75 4.34 3.86 2bmeA1 ALA 163 HB3 -0.22 0.02 0.02 -0.04 1.41 1.18 2bmeA1 PHE 164 H -0.05 0.41 -0.13 -0.55 8.34 8.01 2bmeA1 PHE 164 HA -0.04 0.03 0.36 -0.75 4.62 4.22 2bmeA1 PHE 164 HB2 -0.92 0.09 0.11 -0.04 3.15 2.39 2bmeA1 PHE 164 HB3 -0.59 0.00 -0.06 -0.04 3.06 2.37 2bmeA1 PHE 164 HD2 -0.30 0.12 -0.06 -0.04 7.28 7.00 2bmeA1 PHE 164 HE2 -0.02 -0.02 -0.17 -0.04 7.38 7.13 2bmeA1 PHE 164 HZ -0.02 -0.07 -0.18 -0.04 7.32 7.00 2bmeA1 VAL 165 H 0.09 0.60 -0.13 -0.55 8.24 8.24 2bmeA1 VAL 165 HA 0.16 0.03 0.30 -0.75 4.13 3.86 2bmeA1 VAL 165 HB 0.08 0.02 0.04 -0.04 2.12 2.22 2bmeA1 VAL 165 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 2bmeA1 VAL 165 HG23 0.16 0.01 -0.03 -0.04 0.95 1.05 2bmeA1 GLN 166 H 0.03 0.66 -0.13 -0.55 8.47 8.48 2bmeA1 GLN 166 HA 0.03 0.02 0.60 -0.75 4.36 4.25 2bmeA1 GLN 166 HB2 0.00 0.00 0.08 -0.04 2.15 2.19 2bmeA1 GLN 166 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 2bmeA1 GLN 166 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 2bmeA1 GLN 166 HG3 -0.01 0.01 -0.17 -0.04 2.39 2.18 2bmeA1 GLN 166 HE21 0.01 0.00 -0.02 -0.04 6.97 6.91 2bmeA1 GLN 166 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2bmeA1 CYS 167 H -0.02 0.51 -0.22 -0.55 8.50 8.23 2bmeA1 CYS 167 HA -0.09 0.04 0.47 -0.75 4.58 4.24 2bmeA1 CYS 167 HB2 -0.23 0.06 0.10 -0.04 2.97 2.86 2bmeA1 CYS 167 HB3 -0.02 0.11 0.12 -0.04 2.97 3.14 2bmeA1 ALA 168 H 0.29 0.47 -0.19 -0.55 8.40 8.42 2bmeA1 ALA 168 HA 0.43 0.02 0.28 -0.75 4.34 4.31 2bmeA1 ALA 168 HB3 0.30 0.02 0.02 -0.04 1.41 1.71 2bmeA1 ARG 169 H 0.10 0.62 -0.06 -0.55 8.46 8.56 2bmeA1 ARG 169 HA 0.04 -0.01 0.44 -0.75 4.34 4.06 2bmeA1 ARG 169 HB2 0.03 0.09 0.15 -0.04 1.90 2.13 2bmeA1 ARG 169 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.74 2bmeA1 ARG 169 HG2 0.03 -0.05 0.00 -0.04 1.67 1.61 2bmeA1 ARG 169 HG3 0.05 0.18 -0.02 -0.04 1.67 1.84 2bmeA1 ARG 169 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 2bmeA1 ARG 169 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2bmeA1 LYS 170 H 0.01 0.57 -0.20 -0.55 8.42 8.25 2bmeA1 LYS 170 HA -0.01 -0.00 0.40 -0.75 4.32 3.95 2bmeA1 LYS 170 HB2 -0.04 0.10 0.15 -0.04 1.87 2.04 2bmeA1 LYS 170 HB3 -0.04 0.01 0.02 -0.04 1.79 1.74 2bmeA1 LYS 170 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.37 2bmeA1 LYS 170 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 2bmeA1 LYS 170 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 2bmeA1 LYS 170 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.64 2bmeA1 LYS 170 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2bmeA1 LYS 170 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.82 2bmeA1 ILE 171 H -0.04 0.51 -0.06 -0.55 8.25 8.11 2bmeA1 ILE 171 HA -0.13 0.11 0.64 -0.75 4.18 4.05 2bmeA1 ILE 171 HB -0.32 0.04 0.14 -0.04 1.89 1.71 2bmeA1 ILE 171 HG12 -0.19 0.13 0.08 -0.04 1.49 1.46 2bmeA1 ILE 171 HG13 -0.12 0.11 0.11 -0.04 1.21 1.27 2bmeA1 ILE 171 HG23 -0.73 -0.02 -0.07 -0.04 0.93 0.07 2bmeA1 ILE 171 HD13 -0.06 -0.06 -0.21 -0.04 0.88 0.51 2bmeA1 LEU 172 H 0.01 0.61 -0.06 -0.55 8.37 8.39 2bmeA1 LEU 172 HA -0.05 -0.01 0.45 -0.75 4.35 3.99 2bmeA1 LEU 172 HB2 -0.02 0.09 0.17 -0.04 1.64 1.85 2bmeA1 LEU 172 HB3 -0.09 -0.04 -0.00 -0.04 1.64 1.47 2bmeA1 LEU 172 HG 0.11 0.06 0.02 -0.04 1.64 1.78 2bmeA1 LEU 172 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.68 2bmeA1 LEU 172 HD23 -0.90 -0.01 -0.02 -0.04 0.89 -0.09 2bmeA1 ASN 173 H -0.02 0.54 -0.21 -0.55 8.53 8.30 2bmeA1 ASN 173 HA -0.00 -0.02 0.53 -0.75 4.76 4.51 2bmeA1 ASN 173 HB2 -0.01 0.11 0.19 -0.04 2.88 3.12 2bmeA1 ASN 173 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.69 2bmeA1 ASN 173 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 2bmeA1 ASN 173 HD22 0.00 0.01 0.05 -0.04 7.74 7.77 2bmeA1 LYS 174 H -0.03 0.43 -0.16 -0.55 8.42 8.11 2bmeA1 LYS 174 HA -0.01 0.10 0.45 -0.75 4.32 4.11 2bmeA1 LYS 174 HB2 -0.04 0.07 0.20 -0.04 1.87 2.06 2bmeA1 LYS 174 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 2bmeA1 LYS 174 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.35 2bmeA1 LYS 174 HG3 -0.04 0.24 0.14 -0.04 1.46 1.76 2bmeA1 LYS 174 HD2 -0.05 0.03 0.03 -0.04 1.69 1.66 2bmeA1 LYS 174 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2bmeA1 LYS 174 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.86 2bmeA1 LYS 174 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2bmeA1 ILE 175 H -0.01 0.51 -0.10 -0.55 8.25 8.11 2bmeA1 ILE 175 HA 0.05 0.00 0.37 -0.75 4.18 3.85 2bmeA1 ILE 175 HB 0.04 0.05 0.14 -0.04 1.89 2.08 2bmeA1 ILE 175 HG12 0.10 -0.04 0.02 -0.04 1.49 1.53 2bmeA1 ILE 175 HG13 0.00 0.09 0.04 -0.04 1.21 1.30 2bmeA1 ILE 175 HG23 0.18 -0.03 -0.11 -0.04 0.93 0.93 2bmeA1 ILE 175 HD13 0.19 -0.04 -0.08 -0.04 0.88 0.91 2bmeA1 GLU 176 H 0.02 0.41 -0.24 -0.55 8.60 8.25 2bmeA1 GLU 176 HA 0.05 -0.02 0.46 -0.75 4.29 4.03 2bmeA1 GLU 176 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 2bmeA1 GLU 176 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 2bmeA1 GLU 176 HG2 0.03 -0.01 0.04 -0.04 2.34 2.37 2bmeA1 GLU 176 HG3 0.04 -0.06 0.03 -0.04 2.34 2.32 2bmeA1 SER 177 H 0.01 0.59 -0.08 -0.55 8.46 8.44 2bmeA1 SER 177 HA 0.02 0.12 0.90 -0.75 4.49 4.78 2bmeA1 SER 177 HB2 0.01 -0.10 0.01 -0.04 3.95 3.82 2bmeA1 SER 177 HB3 0.01 0.01 -0.19 -0.04 3.93 3.73 2bmeA1 GLY 178 H 0.01 0.05 0.15 -0.55 8.43 8.09 2bmeA1 GLY 178 HA2 0.00 -0.04 0.34 -0.51 4.01 3.81 2bmeA1 GLY 178 HA3 0.00 0.02 0.41 -0.51 4.01 3.94 2bmeA1 GLU 179 H -0.00 0.13 0.12 -0.55 8.60 8.29 2bmeA1 GLU 179 HA -0.00 -0.01 -0.06 -0.75 4.29 3.47