============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 -5.802 -26.723 23.683 -99.200 -91.000 TYR 26 0.840 4.877 -38.465 46.688 -99.200 -91.000 PHE 37 1.000 21.551 -32.191 33.281 -99.200 -91.000 PHE 39 1.000 16.243 -26.718 30.986 -99.200 -91.000 TYR 40 0.840 22.091 -20.815 28.706 -99.200 -91.000 HIS 50 0.900 9.158 -10.529 24.155 -99.200 -91.000 PHE 90 1.000 12.413 -11.363 19.958 -99.200 -91.000 TYR 94 0.840 18.055 -17.520 25.096 -99.200 -91.000 PHE 104 1.000 12.818 -23.563 29.897 -99.200 -91.000 TRP 108 1.040 9.719 -20.303 28.887 -99.200 -91.000 TRP6 108 1.020 9.337 -18.495 27.412 -99.200 -91.000 PHE 111 1.000 4.982 -15.612 26.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5iA1 SER 6 HA -0.01 0.03 0.22 -0.75 4.49 3.97 2b5iA1 SER 6 HB2 -0.01 -0.04 0.14 -0.04 3.95 3.99 2b5iA1 SER 6 HB3 -0.01 0.10 0.09 -0.04 3.93 4.07 2b5iA1 THR 7 H -0.02 0.18 0.14 -0.55 8.28 8.03 2b5iA1 THR 7 HA -0.02 0.10 0.54 -0.75 4.39 4.26 2b5iA1 THR 7 HB -0.02 -0.05 0.21 -0.04 4.32 4.42 2b5iA1 THR 7 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.17 2b5iA1 LYS 8 H -0.02 0.10 -0.11 -0.55 8.42 7.84 2b5iA1 LYS 8 HA -0.02 0.12 0.37 -0.75 4.32 4.02 2b5iA1 LYS 8 HB2 -0.02 0.00 0.10 -0.04 1.87 1.91 2b5iA1 LYS 8 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.73 2b5iA1 LYS 8 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 2b5iA1 LYS 8 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 2b5iA1 LYS 8 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2b5iA1 LYS 8 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2b5iA1 LYS 8 HE2 -0.01 0.09 -0.04 -0.04 2.99 2.98 2b5iA1 LYS 8 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2b5iA1 LYS 9 H -0.02 0.15 -0.25 -0.55 8.42 7.74 2b5iA1 LYS 9 HA -0.05 0.05 0.55 -0.75 4.32 4.12 2b5iA1 LYS 9 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 2b5iA1 LYS 9 HB3 -0.02 0.21 0.10 -0.04 1.79 2.03 2b5iA1 LYS 9 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 2b5iA1 LYS 9 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 2b5iA1 LYS 9 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2b5iA1 LYS 9 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2b5iA1 LYS 9 HE2 -0.02 0.10 0.00 -0.04 2.99 3.04 2b5iA1 LYS 9 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2b5iA1 THR 10 H -0.03 0.45 -0.10 -0.55 8.28 8.06 2b5iA1 THR 10 HA -0.02 0.02 0.41 -0.75 4.39 4.05 2b5iA1 THR 10 HB -0.02 0.10 0.20 -0.04 4.32 4.56 2b5iA1 THR 10 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 2b5iA1 GLN 11 H -0.03 0.75 -0.03 -0.55 8.47 8.61 2b5iA1 GLN 11 HA -0.03 0.00 0.42 -0.75 4.36 3.99 2b5iA1 GLN 11 HB2 -0.03 0.19 0.11 -0.04 2.15 2.38 2b5iA1 GLN 11 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 2b5iA1 GLN 11 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.27 2b5iA1 GLN 11 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.38 2b5iA1 GLN 11 HE21 -0.01 -0.00 -0.11 -0.04 6.97 6.80 2b5iA1 GLN 11 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2b5iA1 LEU 12 H -0.06 0.50 -0.24 -0.55 8.37 8.02 2b5iA1 LEU 12 HA -0.09 -0.00 0.51 -0.75 4.35 4.01 2b5iA1 LEU 12 HB2 -0.09 0.19 0.21 -0.04 1.64 1.91 2b5iA1 LEU 12 HB3 -0.16 0.08 0.16 -0.04 1.64 1.69 2b5iA1 LEU 12 HG -0.41 -0.03 -0.06 -0.04 1.64 1.09 2b5iA1 LEU 12 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 2b5iA1 LEU 12 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.78 2b5iA1 GLN 13 H -0.10 0.72 0.03 -0.55 8.47 8.57 2b5iA1 GLN 13 HA -0.12 -0.02 0.56 -0.75 4.36 4.02 2b5iA1 GLN 13 HB2 -0.03 0.14 0.18 -0.04 2.15 2.40 2b5iA1 GLN 13 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.94 2b5iA1 GLN 13 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.32 2b5iA1 GLN 13 HG3 -0.08 0.03 0.08 -0.04 2.39 2.38 2b5iA1 GLN 13 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.86 2b5iA1 GLN 13 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 2b5iA1 LEU 14 H -0.02 0.66 -0.19 -0.55 8.37 8.27 2b5iA1 LEU 14 HA 0.05 -0.01 0.45 -0.75 4.35 4.09 2b5iA1 LEU 14 HB2 -0.01 0.16 0.17 -0.04 1.64 1.93 2b5iA1 LEU 14 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2b5iA1 LEU 14 HG 0.02 0.05 0.01 -0.04 1.64 1.68 2b5iA1 LEU 14 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2b5iA1 LEU 14 HD23 0.09 -0.03 0.00 -0.04 0.89 0.91 2b5iA1 GLU 15 H 0.01 0.50 -0.14 -0.55 8.60 8.42 2b5iA1 GLU 15 HA 0.06 0.01 0.48 -0.75 4.29 4.08 2b5iA1 GLU 15 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 2b5iA1 GLU 15 HB3 0.07 0.13 0.20 -0.04 1.99 2.35 2b5iA1 GLU 15 HG2 0.15 -0.03 -0.24 -0.04 2.34 2.18 2b5iA1 GLU 15 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 2b5iA1 HIS 16 H 0.14 0.55 -0.16 -0.55 8.41 8.39 2b5iA1 HIS 16 HA 0.01 0.00 0.43 -0.75 4.63 4.32 2b5iA1 HIS 16 HB2 0.01 0.13 0.22 -0.04 3.26 3.58 2b5iA1 HIS 16 HB3 0.01 -0.05 0.02 -0.04 3.20 3.14 2b5iA1 HIS 16 HD2 0.01 -0.08 -0.08 -0.04 6.97 6.78 2b5iA1 HIS 16 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.67 2b5iA1 LEU 17 H 0.11 0.65 0.00 -0.55 8.37 8.58 2b5iA1 LEU 17 HA 0.05 -0.02 0.51 -0.75 4.35 4.14 2b5iA1 LEU 17 HB2 0.06 0.01 0.11 -0.04 1.64 1.77 2b5iA1 LEU 17 HB3 0.08 0.14 0.16 -0.04 1.64 1.98 2b5iA1 LEU 17 HG 0.08 -0.00 -0.23 -0.04 1.64 1.45 2b5iA1 LEU 17 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 2b5iA1 LEU 17 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 2b5iA1 LEU 18 H 0.08 0.56 -0.30 -0.55 8.37 8.16 2b5iA1 LEU 18 HA 0.08 -0.02 0.40 -0.75 4.35 4.05 2b5iA1 LEU 18 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 2b5iA1 LEU 18 HB3 0.06 0.17 0.22 -0.04 1.64 2.04 2b5iA1 LEU 18 HG 0.04 -0.04 -0.11 -0.04 1.64 1.50 2b5iA1 LEU 18 HD13 0.06 -0.02 0.08 -0.04 0.93 1.01 2b5iA1 LEU 18 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2b5iA1 LEU 19 H 0.05 0.70 -0.03 -0.55 8.37 8.55 2b5iA1 LEU 19 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 2b5iA1 LEU 19 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 2b5iA1 LEU 19 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.54 2b5iA1 LEU 19 HG 0.04 0.22 0.09 -0.04 1.64 1.95 2b5iA1 LEU 19 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2b5iA1 LEU 19 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2b5iA1 ASP 20 H 0.03 0.60 -0.15 -0.55 8.40 8.33 2b5iA1 ASP 20 HA 0.01 -0.00 0.47 -0.75 4.63 4.35 2b5iA1 ASP 20 HB2 0.03 0.15 0.21 -0.04 2.71 3.06 2b5iA1 ASP 20 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.62 2b5iA1 LEU 21 H 0.04 0.61 -0.07 -0.55 8.37 8.39 2b5iA1 LEU 21 HA 0.03 -0.02 0.44 -0.75 4.35 4.06 2b5iA1 LEU 21 HB2 0.06 0.14 0.14 -0.04 1.64 1.94 2b5iA1 LEU 21 HB3 0.06 -0.06 0.02 -0.04 1.64 1.61 2b5iA1 LEU 21 HG 0.04 0.25 0.08 -0.04 1.64 1.97 2b5iA1 LEU 21 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 2b5iA1 LEU 21 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 2b5iA1 GLN 22 H 0.03 0.74 -0.01 -0.55 8.47 8.69 2b5iA1 GLN 22 HA 0.03 -0.03 0.42 -0.75 4.36 4.02 2b5iA1 GLN 22 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 2b5iA1 GLN 22 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 2b5iA1 GLN 22 HG2 0.03 -0.05 0.01 -0.04 2.40 2.34 2b5iA1 GLN 22 HG3 0.04 0.05 0.02 -0.04 2.39 2.46 2b5iA1 GLN 22 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2b5iA1 GLN 22 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2b5iA1 MET 23 H 0.02 0.66 -0.21 -0.55 8.47 8.39 2b5iA1 MET 23 HA 0.01 -0.00 0.49 -0.75 4.52 4.26 2b5iA1 MET 23 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 2b5iA1 MET 23 HB3 0.01 0.20 0.23 -0.04 2.03 2.43 2b5iA1 MET 23 HG2 0.01 -0.03 -0.17 -0.04 2.63 2.40 2b5iA1 MET 23 HG3 0.00 -0.03 0.02 -0.04 2.56 2.51 2b5iA1 MET 23 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2b5iA1 ILE 24 H 0.02 0.47 -0.11 -0.55 8.25 8.09 2b5iA1 ILE 24 HA 0.02 0.01 0.38 -0.75 4.18 3.84 2b5iA1 ILE 24 HB 0.03 0.12 0.16 -0.04 1.89 2.16 2b5iA1 ILE 24 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.39 2b5iA1 ILE 24 HG13 0.02 0.18 0.09 -0.04 1.21 1.46 2b5iA1 ILE 24 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 2b5iA1 ILE 24 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 2b5iA1 LEU 25 H 0.03 0.62 -0.08 -0.55 8.37 8.39 2b5iA1 LEU 25 HA 0.03 -0.05 0.39 -0.75 4.35 3.97 2b5iA1 LEU 25 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 2b5iA1 LEU 25 HB3 0.03 0.09 0.14 -0.04 1.64 1.85 2b5iA1 LEU 25 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 2b5iA1 LEU 25 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 2b5iA1 LEU 25 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2b5iA1 ASN 26 H 0.02 0.66 -0.09 -0.55 8.53 8.57 2b5iA1 ASN 26 HA 0.02 0.04 0.39 -0.75 4.76 4.46 2b5iA1 ASN 26 HB2 0.01 0.10 0.14 -0.04 2.88 3.10 2b5iA1 ASN 26 HB3 0.02 -0.05 0.01 -0.04 2.79 2.72 2b5iA1 ASN 26 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.87 2b5iA1 ASN 26 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.64 2b5iA1 GLY 27 H 0.01 0.51 -0.21 -0.55 8.43 8.19 2b5iA1 GLY 27 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 2b5iA1 GLY 27 HA3 0.01 -0.00 0.27 -0.51 4.01 3.77 2b5iA1 ILE 28 H 0.02 0.34 -0.28 -0.55 8.25 7.78 2b5iA1 ILE 28 HA 0.02 0.16 0.92 -0.75 4.18 4.52 2b5iA1 ILE 28 HB 0.04 -0.11 0.01 -0.04 1.89 1.79 2b5iA1 ILE 28 HG12 0.03 0.28 0.10 -0.04 1.49 1.86 2b5iA1 ILE 28 HG13 0.03 0.00 -0.09 -0.04 1.21 1.11 2b5iA1 ILE 28 HG23 0.03 0.02 -0.07 -0.04 0.93 0.86 2b5iA1 ILE 28 HD13 0.03 -0.05 -0.14 -0.04 0.88 0.68 2b5iA1 ASN 29 H 0.03 0.68 0.05 -0.55 8.53 8.75 2b5iA1 ASN 29 HA 0.04 -0.02 0.58 -0.75 4.76 4.61 2b5iA1 ASN 29 HB2 0.03 -0.03 0.17 -0.04 2.88 3.01 2b5iA1 ASN 29 HB3 0.03 0.04 0.24 -0.04 2.79 3.06 2b5iA1 ASN 29 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 2b5iA1 ASN 29 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2b5iA1 ASN 30 H 0.04 0.50 0.08 -0.55 8.53 8.61 2b5iA1 ASN 30 HA 0.12 -0.07 0.37 -0.75 4.76 4.43 2b5iA1 ASN 30 HB2 0.12 -0.07 0.09 -0.04 2.88 2.97 2b5iA1 ASN 30 HB3 0.07 0.16 0.03 -0.04 2.79 3.01 2b5iA1 ASN 30 HD21 -0.09 -0.04 -0.17 -0.04 7.03 6.69 2b5iA1 ASN 30 HD22 -0.18 0.01 -0.08 -0.04 7.74 7.45 2b5iA1 TYR 31 H 0.40 0.08 0.11 -0.55 8.29 8.33 2b5iA1 TYR 31 HA 0.01 0.02 0.58 -0.75 4.56 4.41 2b5iA1 TYR 31 HB2 0.01 -0.04 0.13 -0.04 3.06 3.12 2b5iA1 TYR 31 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 2b5iA1 TYR 31 HD2 0.01 -0.04 0.03 -0.04 7.15 7.10 2b5iA1 TYR 31 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2b5iA1 LYS 32 H 0.00 0.08 0.11 -0.55 8.42 8.06 2b5iA1 LYS 32 HA -0.09 -0.03 0.33 -0.75 4.32 3.77 2b5iA1 LYS 32 HB2 -0.38 0.27 0.24 -0.04 1.87 1.96 2b5iA1 LYS 32 HB3 -0.19 -0.01 0.21 -0.04 1.79 1.76 2b5iA1 LYS 32 HG2 -1.06 -0.12 -0.37 -0.04 1.46 -0.13 2b5iA1 LYS 32 HG3 -0.52 0.03 -0.06 -0.04 1.46 0.87 2b5iA1 LYS 32 HD2 -0.10 0.03 0.03 -0.04 1.69 1.61 2b5iA1 LYS 32 HD3 -0.07 -0.04 0.06 -0.04 1.68 1.58 2b5iA1 LYS 32 HE2 0.19 -0.04 -0.03 -0.04 2.99 3.07 2b5iA1 LYS 32 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2b5iA1 ASN 33 H -0.02 0.10 -0.38 -0.55 8.53 7.68 2b5iA1 ASN 33 HA -0.01 0.15 0.50 -0.75 4.76 4.64 2b5iA1 ASN 33 HB2 -0.02 0.20 0.07 -0.04 2.88 3.09 2b5iA1 ASN 33 HB3 0.01 0.23 0.29 -0.04 2.79 3.27 2b5iA1 ASN 33 HD21 0.03 -0.11 0.07 -0.04 7.03 6.98 2b5iA1 ASN 33 HD22 0.03 0.65 0.34 -0.04 7.74 8.71 2b5iA1 PRO 34 HA 0.02 0.07 0.43 -0.51 4.44 4.45 2b5iA1 PRO 34 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 2b5iA1 PRO 34 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 2b5iA1 PRO 34 HG2 0.00 0.10 0.03 -0.04 2.03 2.12 2b5iA1 PRO 34 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2b5iA1 PRO 34 HD2 0.00 0.15 0.05 -0.04 3.68 3.84 2b5iA1 PRO 34 HD3 -0.01 0.23 -0.29 -0.04 3.65 3.54 2b5iA1 LYS 35 H 0.02 0.13 -0.64 -0.55 8.42 7.37 2b5iA1 LYS 35 HA 0.03 0.13 0.71 -0.75 4.32 4.43 2b5iA1 LYS 35 HB2 0.04 0.04 0.01 -0.04 1.87 1.91 2b5iA1 LYS 35 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 2b5iA1 LYS 35 HG2 0.02 -0.11 0.01 -0.04 1.46 1.34 2b5iA1 LYS 35 HG3 0.03 0.22 0.19 -0.04 1.46 1.85 2b5iA1 LYS 35 HD2 0.03 0.13 0.08 -0.04 1.69 1.90 2b5iA1 LYS 35 HD3 0.03 -0.05 0.02 -0.04 1.68 1.63 2b5iA1 LYS 35 HE2 0.01 -0.07 -0.07 -0.04 2.99 2.83 2b5iA1 LYS 35 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 2b5iA1 LEU 36 H 0.03 0.46 -0.08 -0.55 8.37 8.24 2b5iA1 LEU 36 HA 0.05 0.05 0.25 -0.75 4.35 3.95 2b5iA1 LEU 36 HB2 0.03 0.29 0.26 -0.04 1.64 2.18 2b5iA1 LEU 36 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 2b5iA1 LEU 36 HG 0.03 -0.09 -0.19 -0.04 1.64 1.36 2b5iA1 LEU 36 HD13 0.04 0.05 -0.02 -0.04 0.93 0.96 2b5iA1 LEU 36 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 2b5iA1 THR 37 H 0.02 0.17 -0.16 -0.55 8.28 7.77 2b5iA1 THR 37 HA 0.01 0.09 0.47 -0.75 4.39 4.21 2b5iA1 THR 37 HB -0.01 0.03 0.05 -0.04 4.32 4.35 2b5iA1 THR 37 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 2b5iA1 ARG 38 H 0.01 0.21 -0.12 -0.55 8.46 8.02 2b5iA1 ARG 38 HA -0.08 0.08 0.64 -0.75 4.34 4.23 2b5iA1 ARG 38 HB2 0.04 0.13 0.15 -0.04 1.90 2.18 2b5iA1 ARG 38 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 2b5iA1 ARG 38 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.59 2b5iA1 ARG 38 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 2b5iA1 ARG 38 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 2b5iA1 ARG 38 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2b5iA1 MET 39 H 0.07 0.46 -0.10 -0.55 8.47 8.35 2b5iA1 MET 39 HA 0.36 0.06 0.52 -0.75 4.52 4.71 2b5iA1 MET 39 HB2 0.09 0.12 0.08 -0.04 2.15 2.40 2b5iA1 MET 39 HB3 0.16 -0.09 -0.00 -0.04 2.03 2.05 2b5iA1 MET 39 HG2 0.16 0.04 0.02 -0.04 2.63 2.81 2b5iA1 MET 39 HG3 0.11 0.13 -0.05 -0.04 2.56 2.72 2b5iA1 MET 39 HE3 0.05 0.04 -0.15 -0.04 2.10 2.00 2b5iA1 LEU 40 H 0.04 0.35 -0.25 -0.55 8.37 7.97 2b5iA1 LEU 40 HA 0.08 -0.12 0.54 -0.75 4.35 4.09 2b5iA1 LEU 40 HB2 0.01 0.12 0.22 -0.04 1.64 1.94 2b5iA1 LEU 40 HB3 0.01 0.01 0.01 -0.04 1.64 1.62 2b5iA1 LEU 40 HG 0.03 -0.08 0.08 -0.04 1.64 1.63 2b5iA1 LEU 40 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 2b5iA1 LEU 40 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.82 2b5iA1 THR 41 H -0.14 0.29 -0.52 -0.55 8.28 7.36 2b5iA1 THR 41 HA -0.09 0.07 0.47 -0.75 4.39 4.08 2b5iA1 THR 41 HB -0.23 -0.06 0.10 -0.04 4.32 4.08 2b5iA1 THR 41 HG23 -0.11 0.03 0.06 -0.04 1.22 1.16 2b5iA1 PHE 42 H -0.03 0.24 -0.29 -0.55 8.34 7.72 2b5iA1 PHE 42 HA -0.06 0.04 0.57 -0.75 4.62 4.42 2b5iA1 PHE 42 HB2 0.07 0.05 0.10 -0.04 3.15 3.33 2b5iA1 PHE 42 HB3 -0.17 -0.00 -0.02 -0.04 3.06 2.82 2b5iA1 PHE 42 HD2 -0.01 0.02 0.08 -0.04 7.28 7.33 2b5iA1 PHE 42 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.26 2b5iA1 PHE 42 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2b5iA1 LYS 43 H -0.00 0.09 0.16 -0.55 8.42 8.11 2b5iA1 LYS 43 HA -0.03 0.23 0.63 -0.75 4.32 4.39 2b5iA1 LYS 43 HB2 -0.16 -0.05 0.17 -0.04 1.87 1.78 2b5iA1 LYS 43 HB3 -0.32 0.00 -0.01 -0.04 1.79 1.41 2b5iA1 LYS 43 HG2 -0.08 -0.01 -0.08 -0.04 1.46 1.26 2b5iA1 LYS 43 HG3 -0.05 0.11 -0.05 -0.04 1.46 1.42 2b5iA1 LYS 43 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 2b5iA1 LYS 43 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.55 2b5iA1 LYS 43 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2b5iA1 LYS 43 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2b5iA1 PHE 44 H 0.13 0.89 0.38 -0.55 8.34 9.18 2b5iA1 PHE 44 HA -0.23 0.12 0.86 -0.75 4.62 4.62 2b5iA1 PHE 44 HB2 -0.05 0.04 -0.12 -0.04 3.15 2.98 2b5iA1 PHE 44 HB3 -0.29 0.06 -0.05 -0.04 3.06 2.74 2b5iA1 PHE 44 HD2 -0.60 0.11 -0.12 -0.04 7.28 6.63 2b5iA1 PHE 44 HE2 -0.20 0.02 -0.10 -0.04 7.38 7.06 2b5iA1 PHE 44 HZ -0.13 0.03 -0.12 -0.04 7.32 7.06 2b5iA1 TYR 45 H 0.14 0.16 0.14 -0.55 8.29 8.18 2b5iA1 TYR 45 HA 0.10 0.19 0.83 -0.75 4.56 4.92 2b5iA1 TYR 45 HB2 -0.27 -0.00 0.07 -0.04 3.06 2.81 2b5iA1 TYR 45 HB3 -0.36 0.02 -0.02 -0.04 2.98 2.58 2b5iA1 TYR 45 HD2 -0.13 0.05 -0.03 -0.04 7.15 7.01 2b5iA1 TYR 45 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 2b5iA1 MET 46 H 0.42 0.26 0.15 -0.55 8.47 8.75 2b5iA1 MET 46 HA 0.41 0.20 0.70 -0.75 4.52 5.08 2b5iA1 MET 46 HB2 0.17 0.06 0.02 -0.04 2.15 2.36 2b5iA1 MET 46 HB3 0.08 0.07 -0.09 -0.04 2.03 2.06 2b5iA1 MET 46 HG2 0.24 -0.05 -0.43 -0.04 2.63 2.35 2b5iA1 MET 46 HG3 0.12 0.03 -0.23 -0.04 2.56 2.44 2b5iA1 MET 46 HE3 0.00 0.03 -0.19 -0.04 2.10 1.90 2b5iA1 PRO 47 HA -0.03 0.13 0.49 -0.51 4.44 4.52 2b5iA1 PRO 47 HB2 -0.16 0.03 -0.33 -0.04 2.28 1.78 2b5iA1 PRO 47 HB3 0.06 0.03 0.06 -0.04 2.02 2.14 2b5iA1 PRO 47 HG2 -0.40 0.02 -0.04 -0.04 2.03 1.57 2b5iA1 PRO 47 HG3 -1.03 0.03 -0.04 -0.04 2.03 0.94 2b5iA1 PRO 47 HD2 -0.09 0.08 0.15 -0.04 3.68 3.78 2b5iA1 PRO 47 HD3 0.33 0.18 0.10 -0.04 3.65 4.22 2b5iA1 LYS 48 H -0.04 0.67 0.30 -0.55 8.42 8.80 2b5iA1 LYS 48 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2b5iA1 LYS 48 HB2 0.02 0.05 -0.38 -0.04 1.87 1.51 2b5iA1 LYS 48 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.72 2b5iA1 LYS 48 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 2b5iA1 LYS 48 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 2b5iA1 LYS 48 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2b5iA1 LYS 48 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.58 2b5iA1 LYS 48 HE2 0.04 0.08 -0.08 -0.04 2.99 2.98 2b5iA1 LYS 48 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2b5iA1 LYS 49 H -0.12 0.22 0.04 -0.55 8.42 8.01 2b5iA1 LYS 49 HA -0.13 0.19 0.54 -0.75 4.32 4.17 2b5iA1 LYS 49 HB2 -0.27 -0.08 -0.04 -0.04 1.87 1.44 2b5iA1 LYS 49 HB3 -0.09 0.10 0.03 -0.04 1.79 1.79 2b5iA1 LYS 49 HG2 -0.06 -0.07 -0.08 -0.04 1.46 1.21 2b5iA1 LYS 49 HG3 -0.21 -0.02 0.01 -0.04 1.46 1.20 2b5iA1 LYS 49 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 2b5iA1 LYS 49 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 2b5iA1 LYS 49 HE2 -0.00 0.06 -0.13 -0.04 2.99 2.87 2b5iA1 LYS 49 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2b5iA1 ALA 50 H -0.12 0.28 -0.14 -0.55 8.40 7.87 2b5iA1 ALA 50 HA -0.01 0.03 0.58 -0.75 4.34 4.19 2b5iA1 ALA 50 HB3 -0.22 0.04 -0.01 -0.04 1.41 1.18 2b5iA1 THR 51 H 0.67 0.04 0.07 -0.55 8.28 8.51 2b5iA1 THR 51 HA 0.12 0.26 0.76 -0.75 4.39 4.77 2b5iA1 THR 51 HB 0.06 0.05 0.12 -0.04 4.32 4.50 2b5iA1 THR 51 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2b5iA1 GLU 52 H 0.62 0.05 0.16 -0.55 8.60 8.87 2b5iA1 GLU 52 HA 0.02 0.26 0.75 -0.75 4.29 4.58 2b5iA1 GLU 52 HB2 -0.09 0.00 0.11 -0.04 2.09 2.06 2b5iA1 GLU 52 HB3 -0.03 0.15 -0.19 -0.04 1.99 1.87 2b5iA1 GLU 52 HG2 -0.77 -0.13 -0.00 -0.04 2.34 1.40 2b5iA1 GLU 52 HG3 -0.45 -0.07 -0.12 -0.04 2.34 1.66 2b5iA1 LEU 53 H 0.01 0.23 0.13 -0.55 8.37 8.19 2b5iA1 LEU 53 HA 0.31 0.04 0.16 -0.75 4.35 4.11 2b5iA1 LEU 53 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 2b5iA1 LEU 53 HB3 0.04 0.22 -0.13 -0.04 1.64 1.73 2b5iA1 LEU 53 HG 0.01 -0.08 0.09 -0.04 1.64 1.61 2b5iA1 LEU 53 HD13 -0.00 0.04 0.03 -0.04 0.93 0.95 2b5iA1 LEU 53 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 2b5iA1 LYS 54 H -0.20 0.04 -0.19 -0.55 8.42 7.52 2b5iA1 LYS 54 HA -0.10 0.28 0.51 -0.75 4.32 4.27 2b5iA1 LYS 54 HB2 -0.30 0.12 0.08 -0.04 1.87 1.72 2b5iA1 LYS 54 HB3 -0.23 0.04 0.09 -0.04 1.79 1.65 2b5iA1 LYS 54 HG2 -0.75 -0.15 -0.06 -0.04 1.46 0.46 2b5iA1 LYS 54 HG3 -1.36 0.01 -0.27 -0.04 1.46 -0.21 2b5iA1 LYS 54 HD2 -0.33 0.07 -0.03 -0.04 1.69 1.36 2b5iA1 LYS 54 HD3 -0.30 -0.01 -0.02 -0.04 1.68 1.30 2b5iA1 LYS 54 HE2 -0.56 -0.06 -0.05 -0.04 2.99 2.28 2b5iA1 LYS 54 HE3 -0.61 0.01 -0.05 -0.04 2.99 2.29 2b5iA1 HIS 55 H -0.25 0.44 -0.14 -0.55 8.41 7.92 2b5iA1 HIS 55 HA 0.01 0.07 0.53 -0.75 4.63 4.49 2b5iA1 HIS 55 HB2 0.12 0.11 0.14 -0.04 3.26 3.59 2b5iA1 HIS 55 HB3 0.09 0.11 0.26 -0.04 3.20 3.61 2b5iA1 HIS 55 HD2 -0.21 0.05 -0.00 -0.04 6.97 6.76 2b5iA1 HIS 55 HE1 -0.00 0.06 -0.06 -0.04 7.75 7.71 2b5iA1 LEU 56 H 0.03 0.45 -0.37 -0.55 8.37 7.94 2b5iA1 LEU 56 HA -0.32 -0.03 0.49 -0.75 4.35 3.73 2b5iA1 LEU 56 HB2 -0.01 0.35 0.19 -0.04 1.64 2.13 2b5iA1 LEU 56 HB3 -0.13 -0.06 0.10 -0.04 1.64 1.51 2b5iA1 LEU 56 HG -0.08 -0.06 -0.01 -0.04 1.64 1.45 2b5iA1 LEU 56 HD13 0.18 0.03 0.03 -0.04 0.93 1.13 2b5iA1 LEU 56 HD23 -0.23 -0.02 0.03 -0.04 0.89 0.63 2b5iA1 GLN 57 H 0.11 0.49 -0.40 -0.55 8.47 8.12 2b5iA1 GLN 57 HA 0.04 0.02 0.50 -0.75 4.36 4.17 2b5iA1 GLN 57 HB2 0.39 0.17 0.13 -0.04 2.15 2.80 2b5iA1 GLN 57 HB3 0.15 -0.08 -0.11 -0.04 2.02 1.93 2b5iA1 GLN 57 HG2 0.12 -0.06 0.09 -0.04 2.40 2.52 2b5iA1 GLN 57 HG3 0.25 0.38 0.11 -0.04 2.39 3.09 2b5iA1 GLN 57 HE21 0.04 -0.08 0.03 -0.04 6.97 6.91 2b5iA1 GLN 57 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 2b5iA1 CYS 58 H 0.18 0.43 -0.15 -0.55 8.50 8.41 2b5iA1 CYS 58 HA 0.10 0.04 0.40 -0.75 4.58 4.36 2b5iA1 CYS 58 HB2 0.46 0.20 0.14 -0.04 2.97 3.73 2b5iA1 CYS 58 HB3 0.47 -0.01 -0.10 -0.04 2.97 3.29 2b5iA1 LEU 59 H -0.42 0.20 -0.26 -0.55 8.37 7.33 2b5iA1 LEU 59 HA -0.49 0.08 0.53 -0.75 4.35 3.72 2b5iA1 LEU 59 HB2 -2.87 -0.03 0.09 -0.04 1.64 -1.21 2b5iA1 LEU 59 HB3 -0.83 0.15 0.19 -0.04 1.64 1.11 2b5iA1 LEU 59 HG -0.45 0.00 -0.20 -0.04 1.64 0.95 2b5iA1 LEU 59 HD13 -0.77 -0.01 -0.02 -0.04 0.93 0.09 2b5iA1 LEU 59 HD23 -0.67 -0.01 -0.00 -0.04 0.89 0.17 2b5iA1 GLU 60 H -0.18 0.59 0.03 -0.55 8.60 8.49 2b5iA1 GLU 60 HA -0.07 -0.03 0.36 -0.75 4.29 3.80 2b5iA1 GLU 60 HB2 -0.06 0.05 0.12 -0.04 2.09 2.17 2b5iA1 GLU 60 HB3 -0.00 0.17 0.14 -0.04 1.99 2.26 2b5iA1 GLU 60 HG2 -0.00 -0.05 -0.10 -0.04 2.34 2.15 2b5iA1 GLU 60 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2b5iA1 GLU 61 H 0.07 0.46 -0.36 -0.55 8.60 8.22 2b5iA1 GLU 61 HA 0.05 0.02 0.42 -0.75 4.29 4.03 2b5iA1 GLU 61 HB2 0.27 0.10 0.02 -0.04 2.09 2.44 2b5iA1 GLU 61 HB3 0.12 -0.06 0.11 -0.04 1.99 2.12 2b5iA1 GLU 61 HG2 0.06 -0.07 0.01 -0.04 2.34 2.31 2b5iA1 GLU 61 HG3 0.09 0.36 0.10 -0.04 2.34 2.84 2b5iA1 GLU 62 H 0.12 0.62 -0.39 -0.55 8.60 8.41 2b5iA1 GLU 62 HA 0.05 0.15 0.96 -0.75 4.29 4.69 2b5iA1 GLU 62 HB2 0.43 0.16 0.14 -0.04 2.09 2.78 2b5iA1 GLU 62 HB3 0.05 -0.13 0.17 -0.04 1.99 2.04 2b5iA1 GLU 62 HG2 0.32 0.03 -0.14 -0.04 2.34 2.51 2b5iA1 GLU 62 HG3 0.53 0.16 0.07 -0.04 2.34 3.06 2b5iA1 LEU 63 H 0.05 0.46 -0.14 -0.55 8.37 8.19 2b5iA1 LEU 63 HA 0.07 0.02 0.42 -0.75 4.35 4.12 2b5iA1 LEU 63 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 2b5iA1 LEU 63 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2b5iA1 LEU 63 HG -0.02 0.12 0.05 -0.04 1.64 1.74 2b5iA1 LEU 63 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 2b5iA1 LEU 63 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 2b5iA1 LYS 64 H 0.01 0.21 -0.20 -0.55 8.42 7.88 2b5iA1 LYS 64 HA -0.01 0.04 0.47 -0.75 4.32 4.06 2b5iA1 LYS 64 HB2 -0.01 0.01 0.07 -0.04 1.87 1.89 2b5iA1 LYS 64 HB3 -0.02 0.11 0.08 -0.04 1.79 1.91 2b5iA1 LYS 64 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 2b5iA1 LYS 64 HG3 -0.05 -0.01 -0.33 -0.04 1.46 1.03 2b5iA1 LYS 64 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.58 2b5iA1 LYS 64 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 2b5iA1 LYS 64 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2b5iA1 LYS 64 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 2b5iA1 PRO 65 HA -0.15 0.03 0.58 -0.51 4.44 4.39 2b5iA1 PRO 65 HB2 -0.49 0.06 -0.04 -0.04 2.28 1.77 2b5iA1 PRO 65 HB3 -0.28 0.03 0.11 -0.04 2.02 1.84 2b5iA1 PRO 65 HG2 -0.10 0.11 0.15 -0.04 2.03 2.15 2b5iA1 PRO 65 HG3 -0.13 0.07 0.12 -0.04 2.03 2.05 2b5iA1 PRO 65 HD2 -0.02 -0.04 -0.12 -0.04 3.68 3.46 2b5iA1 PRO 65 HD3 -0.06 0.13 0.07 -0.04 3.65 3.74 2b5iA1 LEU 66 H 0.08 0.56 -0.30 -0.55 8.37 8.17 2b5iA1 LEU 66 HA 0.32 -0.00 0.44 -0.75 4.35 4.35 2b5iA1 LEU 66 HB2 0.19 0.12 0.09 -0.04 1.64 2.00 2b5iA1 LEU 66 HB3 0.10 0.15 0.18 -0.04 1.64 2.03 2b5iA1 LEU 66 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 2b5iA1 LEU 66 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 2b5iA1 LEU 66 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 2b5iA1 GLU 67 H 0.03 0.57 -0.12 -0.55 8.60 8.53 2b5iA1 GLU 67 HA 0.02 -0.03 0.38 -0.75 4.29 3.90 2b5iA1 GLU 67 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2b5iA1 GLU 67 HB3 -0.01 0.17 0.15 -0.04 1.99 2.25 2b5iA1 GLU 67 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 2b5iA1 GLU 67 HG3 0.00 -0.11 -0.03 -0.04 2.34 2.16 2b5iA1 GLU 68 H -0.04 0.34 -0.29 -0.55 8.60 8.06 2b5iA1 GLU 68 HA -0.06 0.01 0.43 -0.75 4.29 3.91 2b5iA1 GLU 68 HB2 -0.16 0.12 0.19 -0.04 2.09 2.20 2b5iA1 GLU 68 HB3 -0.20 -0.01 -0.03 -0.04 1.99 1.71 2b5iA1 GLU 68 HG2 -0.08 -0.03 0.01 -0.04 2.34 2.20 2b5iA1 GLU 68 HG3 -0.07 0.05 0.03 -0.04 2.34 2.31 2b5iA1 VAL 69 H -0.06 0.55 -0.02 -0.55 8.24 8.16 2b5iA1 VAL 69 HA -0.10 0.02 0.50 -0.75 4.13 3.79 2b5iA1 VAL 69 HB 0.21 0.12 0.17 -0.04 2.12 2.58 2b5iA1 VAL 69 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 2b5iA1 VAL 69 HG23 0.10 -0.02 0.07 -0.04 0.95 1.06 2b5iA1 LEU 70 H 0.03 0.55 -0.23 -0.55 8.37 8.17 2b5iA1 LEU 70 HA 0.03 0.01 0.44 -0.75 4.35 4.08 2b5iA1 LEU 70 HB2 0.02 0.10 0.21 -0.04 1.64 1.93 2b5iA1 LEU 70 HB3 0.02 -0.10 0.01 -0.04 1.64 1.53 2b5iA1 LEU 70 HG 0.05 0.19 -0.03 -0.04 1.64 1.81 2b5iA1 LEU 70 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 2b5iA1 LEU 70 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 2b5iA1 ASN 71 H -0.01 0.67 -0.01 -0.55 8.53 8.63 2b5iA1 ASN 71 HA -0.00 -0.03 0.36 -0.75 4.76 4.34 2b5iA1 ASN 71 HB2 -0.03 0.16 0.15 -0.04 2.88 3.12 2b5iA1 ASN 71 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.79 2b5iA1 ASN 71 HD21 -0.02 -0.10 -0.05 -0.04 7.03 6.82 2b5iA1 ASN 71 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.65 2b5iA1 LEU 72 H 0.01 0.32 -0.92 -0.55 8.37 7.23 2b5iA1 LEU 72 HA 0.02 0.07 0.58 -0.75 4.35 4.27 2b5iA1 LEU 72 HB2 0.06 0.20 0.08 -0.04 1.64 1.94 2b5iA1 LEU 72 HB3 0.07 -0.12 0.15 -0.04 1.64 1.69 2b5iA1 LEU 72 HG -0.03 0.27 0.03 -0.04 1.64 1.86 2b5iA1 LEU 72 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.94 2b5iA1 LEU 72 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2b5iA1 ALA 73 H 0.02 0.52 -0.15 -0.55 8.40 8.24 2b5iA1 ALA 73 HA 0.02 0.01 0.83 -0.75 4.34 4.44 2b5iA1 ALA 73 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 2b5iA1 GLN 74 H 0.01 0.13 0.09 -0.55 8.47 8.15 2b5iA1 GLN 74 HA 0.00 0.22 0.83 -0.75 4.36 4.66 2b5iA1 GLN 74 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 2b5iA1 GLN 74 HB3 0.00 -0.01 0.23 -0.04 2.02 2.20 2b5iA1 GLN 74 HG2 0.01 0.04 -0.04 -0.04 2.40 2.37 2b5iA1 GLN 74 HG3 0.01 0.07 -0.16 -0.04 2.39 2.26 2b5iA1 GLN 74 HE21 0.01 -0.04 0.01 -0.04 6.97 6.90 2b5iA1 GLN 74 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2b5iA1 SER 75 H -0.00 0.21 -0.38 -0.55 8.46 7.74 2b5iA1 SER 75 HA -0.01 0.14 0.45 -0.75 4.49 4.32 2b5iA1 SER 75 HB2 -0.01 0.03 -0.15 -0.04 3.95 3.78 2b5iA1 SER 75 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.91 2b5iA1 LEU 80 HA 0.00 -0.09 0.21 -0.75 4.35 3.72 2b5iA1 LEU 80 HB2 0.00 0.05 0.05 -0.04 1.64 1.71 2b5iA1 LEU 80 HB3 0.00 0.00 0.00 -0.04 1.64 1.61 2b5iA1 LEU 80 HG 0.01 -0.19 -0.05 -0.04 1.64 1.37 2b5iA1 LEU 80 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2b5iA1 LEU 80 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2b5iA1 ARG 81 H 0.00 0.07 -0.03 -0.55 8.46 7.95 2b5iA1 ARG 81 HA 0.00 0.25 0.85 -0.75 4.34 4.68 2b5iA1 ARG 81 HB2 -0.00 -0.17 0.12 -0.04 1.90 1.81 2b5iA1 ARG 81 HB3 -0.00 0.13 -0.07 -0.04 1.80 1.82 2b5iA1 ARG 81 HG2 -0.00 -0.00 -0.02 -0.04 1.67 1.60 2b5iA1 ARG 81 HG3 -0.00 0.15 -0.21 -0.04 1.67 1.57 2b5iA1 ARG 81 HD2 0.00 -0.03 0.09 -0.04 3.22 3.24 2b5iA1 ARG 81 HD3 0.00 -0.14 0.07 -0.04 3.22 3.11 2b5iA1 PRO 82 HA 0.01 0.03 0.12 -0.51 4.44 4.09 2b5iA1 PRO 82 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 2b5iA1 PRO 82 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2b5iA1 PRO 82 HG2 0.00 0.13 -0.04 -0.04 2.03 2.08 2b5iA1 PRO 82 HG3 0.01 0.08 -0.08 -0.04 2.03 2.00 2b5iA1 PRO 82 HD2 0.00 0.09 0.12 -0.04 3.68 3.86 2b5iA1 PRO 82 HD3 0.00 0.34 0.03 -0.04 3.65 3.97 2b5iA1 ARG 83 H 0.00 0.18 -0.06 -0.55 8.46 8.03 2b5iA1 ARG 83 HA -0.00 0.09 0.35 -0.75 4.34 4.02 2b5iA1 ARG 83 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 2b5iA1 ARG 83 HB3 -0.00 -0.03 0.11 -0.04 1.80 1.84 2b5iA1 ARG 83 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 2b5iA1 ARG 83 HG3 -0.00 -0.00 -0.15 -0.04 1.67 1.48 2b5iA1 ARG 83 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2b5iA1 ARG 83 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2b5iA1 ASP 84 H 0.00 0.17 -0.01 -0.55 8.40 8.02 2b5iA1 ASP 84 HA 0.00 0.06 0.46 -0.75 4.63 4.39 2b5iA1 ASP 84 HB2 -0.00 0.08 0.11 -0.04 2.71 2.86 2b5iA1 ASP 84 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.66 2b5iA1 LEU 85 H 0.00 0.45 -0.13 -0.55 8.37 8.14 2b5iA1 LEU 85 HA 0.00 0.02 0.34 -0.75 4.35 3.96 2b5iA1 LEU 85 HB2 0.00 0.02 0.03 -0.04 1.64 1.64 2b5iA1 LEU 85 HB3 0.01 0.05 -0.01 -0.04 1.64 1.65 2b5iA1 LEU 85 HG 0.01 0.00 -0.16 -0.04 1.64 1.45 2b5iA1 LEU 85 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2b5iA1 LEU 85 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2b5iA1 ILE 86 H 0.01 0.78 -0.10 -0.55 8.25 8.38 2b5iA1 ILE 86 HA 0.01 -0.00 0.42 -0.75 4.18 3.86 2b5iA1 ILE 86 HB 0.01 0.10 0.14 -0.04 1.89 2.10 2b5iA1 ILE 86 HG12 0.02 0.02 0.07 -0.04 1.49 1.56 2b5iA1 ILE 86 HG13 0.01 -0.06 0.02 -0.04 1.21 1.14 2b5iA1 ILE 86 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 2b5iA1 ILE 86 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 2b5iA1 SER 87 H 0.00 0.53 -0.09 -0.55 8.46 8.35 2b5iA1 SER 87 HA 0.00 0.01 0.55 -0.75 4.49 4.30 2b5iA1 SER 87 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2b5iA1 SER 87 HB3 0.00 0.17 0.20 -0.04 3.93 4.26 2b5iA1 ASN 88 H 0.00 0.71 -0.09 -0.55 8.53 8.61 2b5iA1 ASN 88 HA 0.01 0.00 0.51 -0.75 4.76 4.53 2b5iA1 ASN 88 HB2 0.01 0.15 0.16 -0.04 2.88 3.15 2b5iA1 ASN 88 HB3 0.01 -0.06 0.01 -0.04 2.79 2.71 2b5iA1 ASN 88 HD21 -0.00 -0.06 -0.09 -0.04 7.03 6.83 2b5iA1 ASN 88 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 2b5iA1 ILE 89 H 0.00 0.55 -0.03 -0.55 8.25 8.22 2b5iA1 ILE 89 HA 0.00 -0.01 0.53 -0.75 4.18 3.95 2b5iA1 ILE 89 HB -0.00 0.09 0.15 -0.04 1.89 2.09 2b5iA1 ILE 89 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2b5iA1 ILE 89 HG13 0.01 0.19 0.11 -0.04 1.21 1.48 2b5iA1 ILE 89 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.73 2b5iA1 ILE 89 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.71 2b5iA1 ASN 90 H -0.01 0.61 -0.17 -0.55 8.53 8.42 2b5iA1 ASN 90 HA -0.02 -0.01 0.52 -0.75 4.76 4.50 2b5iA1 ASN 90 HB2 -0.01 0.14 0.19 -0.04 2.88 3.16 2b5iA1 ASN 90 HB3 -0.00 0.16 0.21 -0.04 2.79 3.11 2b5iA1 ASN 90 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 2b5iA1 ASN 90 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2b5iA1 VAL 91 H 0.00 0.51 -0.10 -0.55 8.24 8.11 2b5iA1 VAL 91 HA 0.00 0.02 0.29 -0.75 4.13 3.69 2b5iA1 VAL 91 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 2b5iA1 VAL 91 HG13 0.00 0.02 0.04 -0.04 0.97 1.00 2b5iA1 VAL 91 HG23 0.01 0.03 0.10 -0.04 0.95 1.05 2b5iA1 ILE 92 H 0.01 0.48 -0.17 -0.55 8.25 8.01 2b5iA1 ILE 92 HA 0.01 0.01 0.49 -0.75 4.18 3.94 2b5iA1 ILE 92 HB 0.02 0.07 0.19 -0.04 1.89 2.13 2b5iA1 ILE 92 HG12 0.05 -0.05 0.05 -0.04 1.49 1.49 2b5iA1 ILE 92 HG13 0.03 0.05 0.09 -0.04 1.21 1.34 2b5iA1 ILE 92 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.83 2b5iA1 ILE 92 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 2b5iA1 VAL 93 H -0.01 0.68 0.00 -0.55 8.24 8.36 2b5iA1 VAL 93 HA -0.02 -0.05 0.45 -0.75 4.13 3.76 2b5iA1 VAL 93 HB -0.05 0.21 0.23 -0.04 2.12 2.47 2b5iA1 VAL 93 HG13 -0.09 -0.04 -0.12 -0.04 0.97 0.68 2b5iA1 VAL 93 HG23 -0.11 -0.01 0.06 -0.04 0.95 0.85 2b5iA1 LEU 94 H -0.01 0.56 -0.25 -0.55 8.37 8.13 2b5iA1 LEU 94 HA -0.00 0.01 0.36 -0.75 4.35 3.97 2b5iA1 LEU 94 HB2 -0.00 0.12 0.11 -0.04 1.64 1.82 2b5iA1 LEU 94 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.53 2b5iA1 LEU 94 HG -0.01 0.08 0.03 -0.04 1.64 1.70 2b5iA1 LEU 94 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2b5iA1 LEU 94 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2b5iA1 GLU 95 H 0.00 0.45 -0.14 -0.55 8.60 8.37 2b5iA1 GLU 95 HA 0.00 0.01 0.51 -0.75 4.29 4.06 2b5iA1 GLU 95 HB2 0.00 0.13 0.25 -0.04 2.09 2.43 2b5iA1 GLU 95 HB3 0.00 -0.04 -0.05 -0.04 1.99 1.86 2b5iA1 GLU 95 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2b5iA1 GLU 95 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 2b5iA1 LEU 96 H 0.01 0.57 -0.09 -0.55 8.37 8.32 2b5iA1 LEU 96 HA 0.01 0.01 0.39 -0.75 4.35 4.01 2b5iA1 LEU 96 HB2 0.03 0.09 0.17 -0.04 1.64 1.89 2b5iA1 LEU 96 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.58 2b5iA1 LEU 96 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 2b5iA1 LEU 96 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.71 2b5iA1 LEU 96 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2b5iA1 LYS 97 H 0.01 0.76 0.02 -0.55 8.42 8.65 2b5iA1 LYS 97 HA 0.01 0.04 0.01 -0.75 4.32 3.62 2b5iA1 LYS 97 HB2 0.00 -0.10 0.12 -0.04 1.87 1.86 2b5iA1 LYS 97 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2b5iA1 LYS 97 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 2b5iA1 LYS 97 HG3 0.01 0.03 -0.29 -0.04 1.46 1.17 2b5iA1 LYS 97 HD2 0.05 0.06 0.10 -0.04 1.69 1.86 2b5iA1 LYS 97 HD3 0.03 -0.12 -0.10 -0.04 1.68 1.45 2b5iA1 LYS 97 HE2 0.05 0.05 -0.11 -0.04 2.99 2.93 2b5iA1 LYS 97 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 2b5iA1 GLY 98 H 0.00 0.22 -0.82 -0.55 8.43 7.29 2b5iA1 GLY 98 HA2 -0.00 0.08 0.11 -0.51 4.01 3.69 2b5iA1 GLY 98 HA3 -0.00 0.10 0.64 -0.51 4.01 4.24 2b5iA1 PHE 103 HA 0.01 -0.02 0.17 -0.75 4.62 4.02 2b5iA1 PHE 103 HB2 0.01 -0.06 0.09 -0.04 3.15 3.16 2b5iA1 PHE 103 HB3 0.00 0.02 0.04 -0.04 3.06 3.08 2b5iA1 PHE 103 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 2b5iA1 PHE 103 HE2 0.12 -0.05 -0.02 -0.04 7.38 7.39 2b5iA1 PHE 103 HZ 0.22 -0.04 0.02 -0.04 7.32 7.48 2b5iA1 MET 104 H -0.34 0.10 0.05 -0.55 8.47 7.73 2b5iA1 MET 104 HA -0.26 0.16 0.86 -0.75 4.52 4.53 2b5iA1 MET 104 HB2 -0.23 -0.04 0.17 -0.04 2.15 2.01 2b5iA1 MET 104 HB3 -0.20 0.02 0.00 -0.04 2.03 1.82 2b5iA1 MET 104 HG2 -0.08 0.01 -0.13 -0.04 2.63 2.40 2b5iA1 MET 104 HG3 -0.06 -0.02 0.01 -0.04 2.56 2.44 2b5iA1 MET 104 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.00 2b5iA1 CYS 105 H -0.31 0.23 0.02 -0.55 8.50 7.90 2b5iA1 CYS 105 HA -0.62 0.03 0.38 -0.75 4.58 3.62 2b5iA1 CYS 105 HB2 -0.12 0.07 -0.04 -0.04 2.97 2.84 2b5iA1 CYS 105 HB3 -0.34 0.01 -0.09 -0.04 2.97 2.51 2b5iA1 GLU 106 H -0.17 0.13 0.25 -0.55 8.60 8.26 2b5iA1 GLU 106 HA -0.07 0.17 0.92 -0.75 4.29 4.55 2b5iA1 GLU 106 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.02 2b5iA1 GLU 106 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 2b5iA1 GLU 106 HG2 -0.01 -0.07 0.22 -0.04 2.34 2.44 2b5iA1 GLU 106 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2b5iA1 TYR 107 H 0.15 0.18 0.15 -0.55 8.29 8.22 2b5iA1 TYR 107 HA 0.10 0.14 0.89 -0.75 4.56 4.93 2b5iA1 TYR 107 HB2 0.03 -0.03 0.05 -0.04 3.06 3.07 2b5iA1 TYR 107 HB3 0.16 0.11 0.03 -0.04 2.98 3.24 2b5iA1 TYR 107 HD2 0.11 0.00 -0.27 -0.04 7.15 6.95 2b5iA1 TYR 107 HE2 0.14 0.08 -0.15 -0.04 6.85 6.89 2b5iA1 ALA 108 H 0.23 0.81 0.16 -0.55 8.40 9.06 2b5iA1 ALA 108 HA 0.09 0.01 0.57 -0.75 4.34 4.26 2b5iA1 ALA 108 HB3 0.09 0.02 0.01 -0.04 1.41 1.48 2b5iA1 ASP 109 H 0.07 0.08 0.15 -0.55 8.40 8.16 2b5iA1 ASP 109 HA 0.10 0.11 0.48 -0.75 4.63 4.56 2b5iA1 ASP 109 HB2 0.05 -0.06 0.11 -0.04 2.71 2.78 2b5iA1 ASP 109 HB3 0.05 0.01 0.02 -0.04 2.70 2.74 2b5iA1 GLU 110 H 0.06 -0.02 -0.08 -0.55 8.60 8.02 2b5iA1 GLU 110 HA 0.04 0.02 0.42 -0.75 4.29 4.02 2b5iA1 GLU 110 HB2 0.04 0.01 -0.02 -0.04 2.09 2.09 2b5iA1 GLU 110 HB3 0.03 0.07 0.04 -0.04 1.99 2.08 2b5iA1 GLU 110 HG2 0.02 0.03 0.02 -0.04 2.34 2.38 2b5iA1 GLU 110 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 2b5iA1 THR 111 H -0.00 0.06 0.19 -0.55 8.28 7.98 2b5iA1 THR 111 HA -0.07 0.24 0.83 -0.75 4.39 4.64 2b5iA1 THR 111 HB -0.27 0.03 0.08 -0.04 4.32 4.12 2b5iA1 THR 111 HG23 -0.24 0.01 -0.02 -0.04 1.22 0.92 2b5iA1 ALA 112 H 0.02 0.63 0.32 -0.55 8.40 8.82 2b5iA1 ALA 112 HA 0.06 0.13 0.88 -0.75 4.34 4.66 2b5iA1 ALA 112 HB3 0.15 -0.02 -0.12 -0.04 1.41 1.38 2b5iA1 THR 113 H 0.07 0.04 0.17 -0.55 8.28 8.02 2b5iA1 THR 113 HA 0.17 0.50 0.82 -0.75 4.39 5.13 2b5iA1 THR 113 HB 0.08 0.05 0.27 -0.04 4.32 4.67 2b5iA1 THR 113 HG23 0.04 0.07 0.11 -0.04 1.22 1.40 2b5iA1 ILE 114 H 0.11 0.35 0.14 -0.55 8.25 8.30 2b5iA1 ILE 114 HA -0.65 0.10 0.36 -0.75 4.18 3.24 2b5iA1 ILE 114 HB -0.04 0.01 -0.15 -0.04 1.89 1.68 2b5iA1 ILE 114 HG12 0.14 0.06 -0.01 -0.04 1.49 1.65 2b5iA1 ILE 114 HG13 0.18 0.07 0.14 -0.04 1.21 1.56 2b5iA1 ILE 114 HG23 -0.34 0.01 -0.02 -0.04 0.93 0.54 2b5iA1 ILE 114 HD13 0.08 -0.05 -0.16 -0.04 0.88 0.70 2b5iA1 VAL 115 H 0.03 0.13 -0.21 -0.55 8.24 7.64 2b5iA1 VAL 115 HA 0.03 0.11 0.35 -0.75 4.13 3.86 2b5iA1 VAL 115 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 2b5iA1 VAL 115 HG13 0.02 0.02 -0.14 -0.04 0.97 0.84 2b5iA1 VAL 115 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 2b5iA1 GLU 116 H 0.05 0.07 -0.22 -0.55 8.60 7.95 2b5iA1 GLU 116 HA 0.02 0.06 0.38 -0.75 4.29 4.00 2b5iA1 GLU 116 HB2 0.07 0.00 0.13 -0.04 2.09 2.26 2b5iA1 GLU 116 HB3 0.04 0.06 -0.01 -0.04 1.99 2.04 2b5iA1 GLU 116 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 2b5iA1 GLU 116 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 2b5iA1 PHE 117 H 0.15 0.48 -0.34 -0.55 8.34 8.07 2b5iA1 PHE 117 HA 0.04 0.04 0.35 -0.75 4.62 4.29 2b5iA1 PHE 117 HB2 -0.00 0.01 -0.08 -0.04 3.15 3.04 2b5iA1 PHE 117 HB3 -0.32 0.04 0.14 -0.04 3.06 2.87 2b5iA1 PHE 117 HD2 0.03 0.03 -0.11 -0.04 7.28 7.19 2b5iA1 PHE 117 HE2 0.27 0.06 -0.03 -0.04 7.38 7.64 2b5iA1 PHE 117 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 2b5iA1 LEU 118 H 0.10 0.85 0.01 -0.55 8.37 8.79 2b5iA1 LEU 118 HA -0.02 0.02 0.49 -0.75 4.35 4.09 2b5iA1 LEU 118 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 2b5iA1 LEU 118 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 2b5iA1 LEU 118 HG 0.12 0.06 0.03 -0.04 1.64 1.81 2b5iA1 LEU 118 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 2b5iA1 LEU 118 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 2b5iA1 ASN 119 H 0.00 0.64 -0.11 -0.55 8.53 8.52 2b5iA1 ASN 119 HA 0.00 -0.01 0.41 -0.75 4.76 4.41 2b5iA1 ASN 119 HB2 -0.01 0.09 0.11 -0.04 2.88 3.02 2b5iA1 ASN 119 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.70 2b5iA1 ASN 119 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 2b5iA1 ASN 119 HD22 0.01 -0.05 -0.11 -0.04 7.74 7.55 2b5iA1 ARG 120 H -0.12 0.47 -0.33 -0.55 8.46 7.92 2b5iA1 ARG 120 HA -0.19 0.02 0.50 -0.75 4.34 3.92 2b5iA1 ARG 120 HB2 -0.22 0.08 0.11 -0.04 1.90 1.83 2b5iA1 ARG 120 HB3 -0.54 0.14 0.14 -0.04 1.80 1.50 2b5iA1 ARG 120 HG2 -0.54 0.01 -0.04 -0.04 1.67 1.06 2b5iA1 ARG 120 HG3 -0.86 -0.06 -0.21 -0.04 1.67 0.50 2b5iA1 ARG 120 HD2 -0.21 -0.04 0.05 -0.04 3.22 2.98 2b5iA1 ARG 120 HD3 -0.19 0.01 -0.02 -0.04 3.22 2.98 2b5iA1 TRP 121 H -0.18 0.49 -0.12 -0.55 7.97 7.60 2b5iA1 TRP 121 HA -0.05 0.01 0.47 -0.75 4.62 4.31 2b5iA1 TRP 121 HB2 -0.29 0.13 0.15 -0.04 3.23 3.18 2b5iA1 TRP 121 HB3 -0.13 -0.06 0.04 -0.04 3.23 3.04 2b5iA1 TRP 121 HD1 -1.52 0.18 0.01 -0.04 7.22 5.85 2b5iA1 TRP 121 HE1 -0.24 0.09 -0.04 -0.04 10.20 9.97 2b5iA1 TRP 121 HE3 -0.34 -0.05 0.03 -0.04 7.59 7.19 2b5iA1 TRP 121 HZ2 -0.02 0.03 -0.21 -0.04 7.44 7.19 2b5iA1 TRP 121 HZ3 -1.41 -0.05 -0.14 -0.04 7.13 5.49 2b5iA1 TRP 121 HH2 -0.25 0.18 -0.06 -0.04 7.19 7.02 2b5iA1 ILE 122 H 0.07 0.53 -0.16 -0.55 8.25 8.13 2b5iA1 ILE 122 HA 0.11 0.01 0.53 -0.75 4.18 4.08 2b5iA1 ILE 122 HB 0.03 0.07 0.14 -0.04 1.89 2.09 2b5iA1 ILE 122 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.48 2b5iA1 ILE 122 HG13 0.07 0.04 -0.03 -0.04 1.21 1.26 2b5iA1 ILE 122 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 2b5iA1 ILE 122 HD13 0.03 -0.02 -0.23 -0.04 0.88 0.63 2b5iA1 THR 123 H 0.00 0.61 -0.11 -0.55 8.28 8.24 2b5iA1 THR 123 HA 0.00 -0.03 0.43 -0.75 4.39 4.04 2b5iA1 THR 123 HB -0.06 0.20 0.21 -0.04 4.32 4.64 2b5iA1 THR 123 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.06 2b5iA1 PHE 124 H 0.11 0.51 -0.25 -0.55 8.34 8.16 2b5iA1 PHE 124 HA -0.04 0.05 0.34 -0.75 4.62 4.21 2b5iA1 PHE 124 HB2 -0.21 0.05 0.06 -0.04 3.15 3.01 2b5iA1 PHE 124 HB3 0.16 0.16 0.16 -0.04 3.06 3.50 2b5iA1 PHE 124 HD2 0.15 0.11 -0.18 -0.04 7.28 7.31 2b5iA1 PHE 124 HE2 0.16 -0.09 -0.23 -0.04 7.38 7.18 2b5iA1 PHE 124 HZ 0.12 -0.05 -0.44 -0.04 7.32 6.91 2b5iA1 CYS 125 H 0.32 0.54 -0.08 -0.55 8.50 8.73 2b5iA1 CYS 125 HA -0.07 -0.04 0.42 -0.75 4.58 4.13 2b5iA1 CYS 125 HB2 0.11 0.13 0.18 -0.04 2.97 3.35 2b5iA1 CYS 125 HB3 0.07 -0.02 0.02 -0.04 2.97 3.01 2b5iA1 GLN 126 H 0.01 0.66 -0.14 -0.55 8.47 8.46 2b5iA1 GLN 126 HA -0.02 -0.04 0.33 -0.75 4.36 3.88 2b5iA1 GLN 126 HB2 -0.01 0.12 0.11 -0.04 2.15 2.32 2b5iA1 GLN 126 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 2b5iA1 GLN 126 HG2 0.01 -0.06 0.00 -0.04 2.40 2.30 2b5iA1 GLN 126 HG3 0.02 0.16 0.04 -0.04 2.39 2.56 2b5iA1 GLN 126 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2b5iA1 GLN 126 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 2b5iA1 SER 127 H -0.08 0.57 -0.29 -0.55 8.46 8.10 2b5iA1 SER 127 HA -0.06 -0.02 0.44 -0.75 4.49 4.09 2b5iA1 SER 127 HB2 -0.08 -0.10 0.08 -0.04 3.95 3.82 2b5iA1 SER 127 HB3 -0.07 0.10 0.12 -0.04 3.93 4.05 2b5iA1 ILE 128 H -0.26 0.48 -0.07 -0.55 8.25 7.85 2b5iA1 ILE 128 HA -0.13 0.06 0.54 -0.75 4.18 3.90 2b5iA1 ILE 128 HB -0.22 0.07 0.09 -0.04 1.89 1.79 2b5iA1 ILE 128 HG12 -0.73 0.25 -0.04 -0.04 1.49 0.93 2b5iA1 ILE 128 HG13 -0.46 -0.12 -0.11 -0.04 1.21 0.48 2b5iA1 ILE 128 HG23 -0.10 -0.03 -0.06 -0.04 0.93 0.70 2b5iA1 ILE 128 HD13 -0.21 -0.02 -0.15 -0.04 0.88 0.46 2b5iA1 ILE 129 H -0.09 0.71 0.02 -0.55 8.25 8.35 2b5iA1 ILE 129 HA -0.04 -0.03 0.39 -0.75 4.18 3.75 2b5iA1 ILE 129 HB -0.03 0.07 0.10 -0.04 1.89 1.99 2b5iA1 ILE 129 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.45 2b5iA1 ILE 129 HG13 -0.03 0.13 0.06 -0.04 1.21 1.32 2b5iA1 ILE 129 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2b5iA1 ILE 129 HD13 0.01 -0.03 -0.29 -0.04 0.88 0.54 2b5iA1 SER 130 H -0.05 0.53 -0.27 -0.55 8.46 8.13 2b5iA1 SER 130 HA -0.02 -0.00 0.34 -0.75 4.49 4.04 2b5iA1 SER 130 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.86 2b5iA1 SER 130 HB3 -0.03 0.01 0.11 -0.04 3.93 3.99 2b5iA1 THR 131 H -0.05 0.33 -0.31 -0.55 8.28 7.70 2b5iA1 THR 131 HA -0.03 0.08 0.68 -0.75 4.39 4.37 2b5iA1 THR 131 HB -0.03 -0.07 0.10 -0.04 4.32 4.27 2b5iA1 THR 131 HG23 -0.04 0.07 0.10 -0.04 1.22 1.30 2b5iA1 LEU 132 H -0.04 0.43 -0.09 -0.55 8.37 8.12 2b5iA1 LEU 132 HA -0.03 -0.03 0.26 -0.75 4.35 3.80 2b5iA1 LEU 132 HB2 -0.04 0.14 0.19 -0.04 1.64 1.89 2b5iA1 LEU 132 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 2b5iA1 LEU 132 HG -0.03 -0.07 0.09 -0.04 1.64 1.59 2b5iA1 LEU 132 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 2b5iA1 LEU 132 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.65 2b5iA1 THR 133 H -0.02 0.21 -0.61 -0.55 8.28 7.30 2b5iA1 THR 133 HA -0.01 0.13 0.39 -0.75 4.39 4.14 2b5iA1 THR 133 HB -0.01 0.02 0.00 -0.04 4.32 4.29 2b5iA1 THR 133 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.20