============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 11.807 -10.452 8.504 -99.200 -91.000 PHE 6 1.000 15.114 -3.419 8.694 -99.200 -91.000 TYR 14 0.840 0.708 4.557 2.497 -99.200 -91.000 PHE 17 1.000 -2.864 -2.451 2.817 -99.200 -91.000 PHE 34 1.000 7.741 10.867 9.393 -99.200 -91.000 PHE 47 1.000 10.355 -11.873 14.861 -99.200 -91.000 TRP 49 1.040 8.016 -4.191 12.562 -99.200 -91.000 TRP6 49 1.020 8.935 -5.761 11.010 -99.200 -91.000 HIS 52 0.900 10.280 5.097 15.177 -99.200 -91.000 TYR 53 0.840 2.283 5.786 12.986 -99.200 -91.000 HIS 57 0.900 2.584 11.677 15.784 -99.200 -91.000 PHE 63 1.000 5.958 -10.287 15.453 -99.200 -91.000 PHE 79 1.000 -5.124 -6.117 13.367 -99.200 -91.000 PHE 94 1.000 -2.701 -8.864 9.599 -99.200 -91.000 TYR 97 0.840 -4.182 -6.732 6.450 -99.200 -91.000 HIS 98 0.900 -1.580 -13.618 4.097 -99.200 -91.000 TYR 119 0.840 1.087 -0.942 1.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o1vA1 ALA 1 H -0.08 0.00 0.08 -0.55 8.40 7.85 1o1vA1 ALA 1 HA 0.16 -0.03 0.14 -0.75 4.34 3.85 1o1vA1 ALA 1 HB3 0.06 -0.02 -0.06 -0.04 1.41 1.35 1o1vA1 PHE 2 H 0.49 0.13 -0.03 -0.55 8.34 8.38 1o1vA1 PHE 2 HA 0.16 0.19 0.70 -0.75 4.62 4.92 1o1vA1 PHE 2 HB2 0.51 -0.06 0.13 -0.04 3.15 3.70 1o1vA1 PHE 2 HB3 0.10 0.04 -0.02 -0.04 3.06 3.14 1o1vA1 PHE 2 HD2 0.30 -0.03 -0.09 -0.04 7.28 7.43 1o1vA1 PHE 2 HE2 0.14 0.05 -0.20 -0.04 7.38 7.32 1o1vA1 PHE 2 HZ 0.07 0.07 -0.07 -0.04 7.32 7.35 1o1vA1 THR 3 H 0.26 0.39 0.01 -0.55 8.28 8.40 1o1vA1 THR 3 HA 0.10 0.15 0.69 -0.75 4.39 4.58 1o1vA1 THR 3 HB 0.03 0.02 -0.10 -0.04 4.32 4.24 1o1vA1 THR 3 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 1o1vA1 GLY 4 H -0.01 0.37 0.32 -0.55 8.43 8.57 1o1vA1 GLY 4 HA2 -0.12 -0.04 0.44 -0.51 4.01 3.78 1o1vA1 GLY 4 HA3 -0.26 0.17 0.72 -0.51 4.01 4.13 1o1vA1 LYS 5 H -0.27 0.22 0.37 -0.55 8.42 8.18 1o1vA1 LYS 5 HA -0.08 0.08 0.79 -0.75 4.32 4.36 1o1vA1 LYS 5 HB2 -0.15 0.01 -0.19 -0.04 1.87 1.50 1o1vA1 LYS 5 HB3 -0.06 0.07 0.09 -0.04 1.79 1.85 1o1vA1 LYS 5 HG2 -0.04 0.03 0.02 -0.04 1.46 1.44 1o1vA1 LYS 5 HG3 -0.09 -0.11 0.09 -0.04 1.46 1.31 1o1vA1 LYS 5 HD2 -0.07 -0.08 -0.04 -0.04 1.69 1.46 1o1vA1 LYS 5 HD3 -0.05 0.07 -0.03 -0.04 1.68 1.63 1o1vA1 LYS 5 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1o1vA1 LYS 5 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1o1vA1 PHE 6 H 0.10 0.71 0.46 -0.55 8.34 9.06 1o1vA1 PHE 6 HA -0.00 0.23 0.69 -0.75 4.62 4.78 1o1vA1 PHE 6 HB2 0.00 -0.09 -0.14 -0.04 3.15 2.89 1o1vA1 PHE 6 HB3 0.03 -0.01 -0.07 -0.04 3.06 2.97 1o1vA1 PHE 6 HD2 -0.08 -0.03 -0.28 -0.04 7.28 6.85 1o1vA1 PHE 6 HE2 -0.09 -0.09 -0.29 -0.04 7.38 6.86 1o1vA1 PHE 6 HZ -0.06 -0.09 -0.03 -0.04 7.32 7.10 1o1vA1 GLU 7 H 0.17 0.56 0.02 -0.55 8.60 8.81 1o1vA1 GLU 7 HA 0.09 0.16 0.95 -0.75 4.29 4.74 1o1vA1 GLU 7 HB2 0.03 -0.01 -0.12 -0.04 2.09 1.94 1o1vA1 GLU 7 HB3 0.04 -0.12 0.18 -0.04 1.99 2.05 1o1vA1 GLU 7 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 1o1vA1 GLU 7 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 1o1vA1 MET 8 H 0.15 0.09 0.03 -0.55 8.47 8.19 1o1vA1 MET 8 HA 0.10 0.07 0.64 -0.75 4.52 4.58 1o1vA1 MET 8 HB2 0.16 -0.07 -0.04 -0.04 2.15 2.16 1o1vA1 MET 8 HB3 0.16 0.04 -0.01 -0.04 2.03 2.17 1o1vA1 MET 8 HG2 0.12 0.03 -0.14 -0.04 2.63 2.60 1o1vA1 MET 8 HG3 0.12 -0.01 0.02 -0.04 2.56 2.65 1o1vA1 MET 8 HE3 0.16 -0.01 -0.13 -0.04 2.10 2.08 1o1vA1 GLU 9 H 0.06 0.28 0.37 -0.55 8.60 8.77 1o1vA1 GLU 9 HA 0.00 0.10 0.84 -0.75 4.29 4.48 1o1vA1 GLU 9 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 1o1vA1 GLU 9 HB3 0.01 0.18 -0.28 -0.04 1.99 1.86 1o1vA1 GLU 9 HG2 0.04 0.04 0.12 -0.04 2.34 2.51 1o1vA1 GLU 9 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 1o1vA1 SER 10 H 0.04 0.18 0.27 -0.55 8.46 8.41 1o1vA1 SER 10 HA 0.02 0.18 0.96 -0.75 4.49 4.90 1o1vA1 SER 10 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 1o1vA1 SER 10 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 1o1vA1 GLU 11 H 0.05 0.24 0.22 -0.55 8.60 8.56 1o1vA1 GLU 11 HA 0.14 0.21 0.82 -0.75 4.29 4.71 1o1vA1 GLU 11 HB2 0.12 -0.03 -0.05 -0.04 2.09 2.09 1o1vA1 GLU 11 HB3 0.41 0.04 0.05 -0.04 1.99 2.45 1o1vA1 GLU 11 HG2 0.36 0.02 -0.11 -0.04 2.34 2.57 1o1vA1 GLU 11 HG3 0.24 -0.00 0.01 -0.04 2.34 2.55 1o1vA1 LYS 12 H 0.27 0.55 0.20 -0.55 8.42 8.89 1o1vA1 LYS 12 HA 0.10 0.12 0.81 -0.75 4.32 4.60 1o1vA1 LYS 12 HB2 0.12 -0.10 0.03 -0.04 1.87 1.88 1o1vA1 LYS 12 HB3 0.08 -0.02 0.08 -0.04 1.79 1.89 1o1vA1 LYS 12 HG2 0.06 0.12 -0.16 -0.04 1.46 1.45 1o1vA1 LYS 12 HG3 0.08 -0.00 -0.41 -0.04 1.46 1.09 1o1vA1 LYS 12 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 1o1vA1 LYS 12 HD3 0.05 0.01 -0.02 -0.04 1.68 1.67 1o1vA1 LYS 12 HE2 0.04 0.01 -0.12 -0.04 2.99 2.88 1o1vA1 LYS 12 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1o1vA1 ASN 13 H 0.07 0.18 0.14 -0.55 8.53 8.37 1o1vA1 ASN 13 HA 0.05 -0.03 0.33 -0.75 4.76 4.36 1o1vA1 ASN 13 HB2 0.11 0.29 -0.02 -0.04 2.88 3.21 1o1vA1 ASN 13 HB3 0.07 -0.04 0.19 -0.04 2.79 2.97 1o1vA1 ASN 13 HD21 0.10 -0.06 -0.36 -0.04 7.03 6.67 1o1vA1 ASN 13 HD22 0.07 0.04 -0.05 -0.04 7.74 7.75 1o1vA1 TYR 14 H 0.12 0.06 -0.45 -0.55 8.29 7.46 1o1vA1 TYR 14 HA -0.56 0.20 0.29 -0.75 4.56 3.73 1o1vA1 TYR 14 HB2 -0.05 0.04 -0.09 -0.04 3.06 2.92 1o1vA1 TYR 14 HB3 -0.05 -0.07 0.01 -0.04 2.98 2.84 1o1vA1 TYR 14 HD2 0.00 -0.03 -0.25 -0.04 7.15 6.83 1o1vA1 TYR 14 HE2 0.08 0.03 -0.08 -0.04 6.85 6.84 1o1vA1 ASP 15 H 0.14 0.09 -0.07 -0.55 8.40 8.02 1o1vA1 ASP 15 HA 0.11 0.10 0.26 -0.75 4.63 4.34 1o1vA1 ASP 15 HB2 0.05 0.05 -0.03 -0.04 2.71 2.73 1o1vA1 ASP 15 HB3 0.10 0.05 0.03 -0.04 2.70 2.84 1o1vA1 GLU 16 H 0.01 0.02 -0.30 -0.55 8.60 7.79 1o1vA1 GLU 16 HA -0.03 0.07 0.36 -0.75 4.29 3.94 1o1vA1 GLU 16 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1o1vA1 GLU 16 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1o1vA1 GLU 16 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1o1vA1 GLU 16 HG3 -0.03 0.04 -0.21 -0.04 2.34 2.10 1o1vA1 PHE 17 H -0.00 0.44 -0.21 -0.55 8.34 8.02 1o1vA1 PHE 17 HA -0.15 0.01 0.29 -0.75 4.62 4.02 1o1vA1 PHE 17 HB2 -0.21 0.13 0.12 -0.04 3.15 3.14 1o1vA1 PHE 17 HB3 -0.68 0.08 0.16 -0.04 3.06 2.58 1o1vA1 PHE 17 HD2 -0.21 0.05 -0.33 -0.04 7.28 6.75 1o1vA1 PHE 17 HE2 0.01 -0.00 -0.26 -0.04 7.38 7.09 1o1vA1 PHE 17 HZ -0.20 0.01 -0.15 -0.04 7.32 6.95 1o1vA1 MET 18 H -0.18 0.60 -0.16 -0.55 8.47 8.18 1o1vA1 MET 18 HA -0.18 0.05 0.34 -0.75 4.52 3.97 1o1vA1 MET 18 HB2 -0.14 0.02 0.03 -0.04 2.15 2.01 1o1vA1 MET 18 HB3 -0.11 -0.07 -0.10 -0.04 2.03 1.71 1o1vA1 MET 18 HG2 -0.91 0.14 -0.01 -0.04 2.63 1.80 1o1vA1 MET 18 HG3 -0.52 -0.04 -0.08 -0.04 2.56 1.87 1o1vA1 MET 18 HE3 -0.32 0.00 -0.11 -0.04 2.10 1.63 1o1vA1 LYS 19 H -0.10 0.63 -0.13 -0.55 8.42 8.26 1o1vA1 LYS 19 HA -0.08 -0.04 0.44 -0.75 4.32 3.89 1o1vA1 LYS 19 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.85 1o1vA1 LYS 19 HB3 -0.07 0.09 0.15 -0.04 1.79 1.91 1o1vA1 LYS 19 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.31 1o1vA1 LYS 19 HG3 -0.06 0.05 -0.16 -0.04 1.46 1.24 1o1vA1 LYS 19 HD2 -0.05 0.02 0.13 -0.04 1.69 1.75 1o1vA1 LYS 19 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.61 1o1vA1 LYS 19 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 1o1vA1 LYS 19 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 1o1vA1 LEU 20 H -0.19 0.58 -0.21 -0.55 8.37 8.01 1o1vA1 LEU 20 HA -0.15 0.01 0.43 -0.75 4.35 3.89 1o1vA1 LEU 20 HB2 -0.35 0.12 0.08 -0.04 1.64 1.45 1o1vA1 LEU 20 HB3 -0.22 -0.05 -0.06 -0.04 1.64 1.26 1o1vA1 LEU 20 HG -0.11 0.09 0.01 -0.04 1.64 1.57 1o1vA1 LEU 20 HD13 -0.09 -0.04 -0.12 -0.04 0.93 0.64 1o1vA1 LEU 20 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1o1vA1 LEU 21 H -0.47 0.56 -0.10 -0.55 8.37 7.81 1o1vA1 LEU 21 HA -0.43 -0.02 0.38 -0.75 4.35 3.53 1o1vA1 LEU 21 HB2 -0.71 -0.03 0.03 -0.04 1.64 0.88 1o1vA1 LEU 21 HB3 -0.30 0.06 0.04 -0.04 1.64 1.40 1o1vA1 LEU 21 HG -0.18 0.06 -0.24 -0.04 1.64 1.23 1o1vA1 LEU 21 HD13 -0.45 -0.01 -0.02 -0.04 0.93 0.41 1o1vA1 LEU 21 HD23 -0.10 -0.04 -0.13 -0.04 0.89 0.59 1o1vA1 GLY 22 H -0.17 0.37 -0.46 -0.55 8.43 7.63 1o1vA1 GLY 22 HA2 -0.09 0.06 0.30 -0.51 4.01 3.76 1o1vA1 GLY 22 HA3 -0.09 0.09 0.70 -0.51 4.01 4.21 1o1vA1 ILE 23 H -0.07 0.25 0.16 -0.55 8.25 8.04 1o1vA1 ILE 23 HA -0.03 0.15 0.76 -0.75 4.18 4.30 1o1vA1 ILE 23 HB -0.05 -0.03 -0.23 -0.04 1.89 1.54 1o1vA1 ILE 23 HG12 -0.11 0.02 -0.63 -0.04 1.49 0.74 1o1vA1 ILE 23 HG13 -0.08 -0.07 -0.18 -0.04 1.21 0.83 1o1vA1 ILE 23 HG23 0.01 0.00 -0.17 -0.04 0.93 0.74 1o1vA1 ILE 23 HD13 -0.04 0.03 -0.16 -0.04 0.88 0.66 1o1vA1 SER 24 H 0.01 0.15 0.09 -0.55 8.46 8.16 1o1vA1 SER 24 HA -0.00 0.16 0.47 -0.75 4.49 4.37 1o1vA1 SER 24 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 1o1vA1 SER 24 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1o1vA1 SER 25 H 0.01 0.23 0.19 -0.55 8.46 8.34 1o1vA1 SER 25 HA 0.02 0.10 0.27 -0.75 4.49 4.13 1o1vA1 SER 25 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 1o1vA1 SER 25 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 1o1vA1 ASP 26 H 0.02 0.12 -0.15 -0.55 8.40 7.85 1o1vA1 ASP 26 HA 0.03 0.08 0.34 -0.75 4.63 4.32 1o1vA1 ASP 26 HB2 0.03 0.06 0.02 -0.04 2.71 2.78 1o1vA1 ASP 26 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1o1vA1 VAL 27 H 0.05 0.18 -0.29 -0.55 8.24 7.63 1o1vA1 VAL 27 HA 0.08 0.07 0.50 -0.75 4.13 4.03 1o1vA1 VAL 27 HB 0.13 0.02 0.04 -0.04 2.12 2.27 1o1vA1 VAL 27 HG13 0.07 0.01 -0.02 -0.04 0.97 0.98 1o1vA1 VAL 27 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 1o1vA1 ILE 28 H 0.07 0.42 -0.20 -0.55 8.25 7.99 1o1vA1 ILE 28 HA 0.19 0.05 0.40 -0.75 4.18 4.08 1o1vA1 ILE 28 HB 0.07 0.05 0.09 -0.04 1.89 2.06 1o1vA1 ILE 28 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.29 1o1vA1 ILE 28 HG13 0.03 0.15 -0.37 -0.04 1.21 0.98 1o1vA1 ILE 28 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.88 1o1vA1 ILE 28 HD13 -0.00 0.03 -0.14 -0.04 0.88 0.72 1o1vA1 GLU 29 H 0.07 0.67 -0.09 -0.55 8.60 8.70 1o1vA1 GLU 29 HA 0.05 0.01 0.28 -0.75 4.29 3.87 1o1vA1 GLU 29 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1o1vA1 GLU 29 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1o1vA1 GLU 29 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 1o1vA1 GLU 29 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1o1vA1 LYS 30 H 0.06 0.57 -0.03 -0.55 8.42 8.47 1o1vA1 LYS 30 HA 0.06 0.03 0.40 -0.75 4.32 4.05 1o1vA1 LYS 30 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 1o1vA1 LYS 30 HB3 0.05 -0.06 0.02 -0.04 1.79 1.76 1o1vA1 LYS 30 HG2 0.04 -0.02 0.03 -0.04 1.46 1.46 1o1vA1 LYS 30 HG3 0.04 0.04 0.10 -0.04 1.46 1.60 1o1vA1 LYS 30 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.60 1o1vA1 LYS 30 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.64 1o1vA1 LYS 30 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1o1vA1 LYS 30 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1o1vA1 ALA 31 H 0.12 0.56 -0.31 -0.55 8.40 8.21 1o1vA1 ALA 31 HA 0.19 -0.18 0.51 -0.75 4.34 4.10 1o1vA1 ALA 31 HB3 0.26 0.00 0.08 -0.04 1.41 1.71 1o1vA1 ARG 32 H 0.00 0.48 -0.16 -0.55 8.46 8.23 1o1vA1 ARG 32 HA -0.31 0.02 0.36 -0.75 4.34 3.65 1o1vA1 ARG 32 HB2 -0.08 0.07 0.12 -0.04 1.90 1.98 1o1vA1 ARG 32 HB3 -0.17 -0.04 -0.03 -0.04 1.80 1.52 1o1vA1 ARG 32 HG2 -1.00 -0.04 -0.03 -0.04 1.67 0.56 1o1vA1 ARG 32 HG3 -0.19 0.18 0.01 -0.04 1.67 1.63 1o1vA1 ARG 32 HD2 -0.11 0.01 -0.03 -0.04 3.22 3.05 1o1vA1 ARG 32 HD3 0.05 -0.20 -0.07 -0.04 3.22 2.96 1o1vA1 ASN 33 H 0.02 0.49 -0.10 -0.55 8.53 8.39 1o1vA1 ASN 33 HA -0.00 -0.04 0.31 -0.75 4.76 4.27 1o1vA1 ASN 33 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 1o1vA1 ASN 33 HB3 0.03 -0.07 0.03 -0.04 2.79 2.75 1o1vA1 ASN 33 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.97 1o1vA1 ASN 33 HD22 0.02 -0.07 -0.09 -0.04 7.74 7.56 1o1vA1 PHE 34 H 0.18 0.51 -0.26 -0.55 8.34 8.22 1o1vA1 PHE 34 HA -0.00 -0.02 0.53 -0.75 4.62 4.37 1o1vA1 PHE 34 HB2 -0.00 -0.08 0.13 -0.04 3.15 3.16 1o1vA1 PHE 34 HB3 0.03 -0.02 0.24 -0.04 3.06 3.27 1o1vA1 PHE 34 HD2 0.03 0.01 -0.13 -0.04 7.28 7.15 1o1vA1 PHE 34 HE2 0.03 0.08 -0.08 -0.04 7.38 7.37 1o1vA1 PHE 34 HZ 0.00 0.03 -0.10 -0.04 7.32 7.21 1o1vA1 LYS 35 H -0.38 0.04 0.23 -0.55 8.42 7.75 1o1vA1 LYS 35 HA -0.08 0.09 0.56 -0.75 4.32 4.13 1o1vA1 LYS 35 HB2 -0.27 -0.13 0.16 -0.04 1.87 1.60 1o1vA1 LYS 35 HB3 -0.10 0.23 0.13 -0.04 1.79 2.01 1o1vA1 LYS 35 HG2 -0.08 0.07 0.16 -0.04 1.46 1.57 1o1vA1 LYS 35 HG3 -0.13 -0.00 0.16 -0.04 1.46 1.45 1o1vA1 LYS 35 HD2 -0.05 0.01 0.07 -0.04 1.69 1.67 1o1vA1 LYS 35 HD3 -0.06 -0.04 0.07 -0.04 1.68 1.61 1o1vA1 LYS 35 HE2 -0.11 -0.02 0.07 -0.04 2.99 2.89 1o1vA1 LYS 35 HE3 -0.11 0.01 0.04 -0.04 2.99 2.88 1o1vA1 ILE 36 H 0.08 0.06 0.18 -0.55 8.25 8.01 1o1vA1 ILE 36 HA 0.47 0.09 0.61 -0.75 4.18 4.59 1o1vA1 ILE 36 HB 0.21 -0.09 0.09 -0.04 1.89 2.06 1o1vA1 ILE 36 HG12 0.45 -0.14 0.12 -0.04 1.49 1.88 1o1vA1 ILE 36 HG13 0.28 0.30 0.09 -0.04 1.21 1.84 1o1vA1 ILE 36 HG23 0.29 -0.01 -0.08 -0.04 0.93 1.08 1o1vA1 ILE 36 HD13 0.28 -0.04 -0.05 -0.04 0.88 1.03 1o1vA1 VAL 37 H 0.40 0.49 0.40 -0.55 8.24 8.98 1o1vA1 VAL 37 HA 0.17 0.07 1.00 -0.75 4.13 4.61 1o1vA1 VAL 37 HB 0.19 -0.04 0.09 -0.04 2.12 2.32 1o1vA1 VAL 37 HG13 0.06 0.02 0.05 -0.04 0.97 1.07 1o1vA1 VAL 37 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 1o1vA1 THR 38 H 0.22 0.72 0.35 -0.55 8.28 9.02 1o1vA1 THR 38 HA 0.27 0.15 0.79 -0.75 4.39 4.85 1o1vA1 THR 38 HB 0.22 -0.09 -0.13 -0.04 4.32 4.28 1o1vA1 THR 38 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 1o1vA1 GLU 39 H 0.03 0.50 0.21 -0.55 8.60 8.79 1o1vA1 GLU 39 HA 0.11 0.21 0.70 -0.75 4.29 4.56 1o1vA1 GLU 39 HB2 0.10 0.02 -0.13 -0.04 2.09 2.05 1o1vA1 GLU 39 HB3 0.13 -0.03 -0.06 -0.04 1.99 2.00 1o1vA1 GLU 39 HG2 0.01 0.03 -0.22 -0.04 2.34 2.12 1o1vA1 GLU 39 HG3 -0.01 0.02 -0.17 -0.04 2.34 2.14 1o1vA1 VAL 40 H 0.02 0.58 0.21 -0.55 8.24 8.49 1o1vA1 VAL 40 HA -0.16 0.20 0.93 -0.75 4.13 4.34 1o1vA1 VAL 40 HB -0.06 0.00 -0.32 -0.04 2.12 1.71 1o1vA1 VAL 40 HG13 0.14 -0.04 -0.09 -0.04 0.97 0.94 1o1vA1 VAL 40 HG23 -1.69 0.00 -0.33 -0.04 0.95 -1.10 1o1vA1 GLN 41 H 0.03 0.21 -0.02 -0.55 8.47 8.14 1o1vA1 GLN 41 HA -0.02 0.09 0.83 -0.75 4.36 4.51 1o1vA1 GLN 41 HB2 -0.01 -0.01 0.20 -0.04 2.15 2.28 1o1vA1 GLN 41 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1o1vA1 GLN 41 HG2 -0.01 0.02 -0.04 -0.04 2.40 2.33 1o1vA1 GLN 41 HG3 0.00 -0.02 -0.44 -0.04 2.39 1.89 1o1vA1 GLN 41 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1o1vA1 GLN 41 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1o1vA1 GLN 42 H -0.01 0.27 0.06 -0.55 8.47 8.25 1o1vA1 GLN 42 HA -0.74 0.05 0.56 -0.75 4.36 3.47 1o1vA1 GLN 42 HB2 -0.06 0.08 0.13 -0.04 2.15 2.26 1o1vA1 GLN 42 HB3 -0.08 -0.04 -0.01 -0.04 2.02 1.86 1o1vA1 GLN 42 HG2 -0.31 -0.11 -0.12 -0.04 2.40 1.82 1o1vA1 GLN 42 HG3 -1.44 0.08 0.05 -0.04 2.39 1.03 1o1vA1 GLN 42 HE21 0.05 -0.13 0.02 -0.04 6.97 6.87 1o1vA1 GLN 42 HE22 0.26 0.07 -0.00 -0.04 7.69 7.98 1o1vA1 ASP 43 H -0.59 0.61 0.16 -0.55 8.40 8.03 1o1vA1 ASP 43 HA -0.13 0.09 0.68 -0.75 4.63 4.52 1o1vA1 ASP 43 HB2 -0.12 0.14 -0.32 -0.04 2.71 2.38 1o1vA1 ASP 43 HB3 -0.15 -0.02 -0.10 -0.04 2.70 2.40 1o1vA1 GLY 44 H -0.12 0.12 0.02 -0.55 8.43 7.90 1o1vA1 GLY 44 HA2 -0.02 0.02 0.37 -0.51 4.01 3.86 1o1vA1 GLY 44 HA3 -0.03 0.10 0.37 -0.51 4.01 3.93 1o1vA1 GLN 45 H -0.05 0.04 -0.03 -0.55 8.47 7.89 1o1vA1 GLN 45 HA 0.26 -0.04 0.38 -0.75 4.36 4.21 1o1vA1 GLN 45 HB2 0.07 0.20 0.34 -0.04 2.15 2.72 1o1vA1 GLN 45 HB3 0.13 -0.03 0.14 -0.04 2.02 2.22 1o1vA1 GLN 45 HG2 0.10 -0.05 -0.02 -0.04 2.40 2.39 1o1vA1 GLN 45 HG3 0.06 -0.04 -0.42 -0.04 2.39 1.94 1o1vA1 GLN 45 HE21 0.08 0.02 0.03 -0.04 6.97 7.05 1o1vA1 GLN 45 HE22 0.05 -0.00 0.01 -0.04 7.69 7.71 1o1vA1 ASP 46 H -0.03 0.47 -0.63 -0.55 8.40 7.67 1o1vA1 ASP 46 HA 0.08 0.14 0.81 -0.75 4.63 4.92 1o1vA1 ASP 46 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 1o1vA1 ASP 46 HB3 -0.06 0.11 0.08 -0.04 2.70 2.79 1o1vA1 PHE 47 H -0.11 0.45 0.38 -0.55 8.34 8.51 1o1vA1 PHE 47 HA -0.13 0.14 0.70 -0.75 4.62 4.58 1o1vA1 PHE 47 HB2 -1.78 0.02 0.03 -0.04 3.15 1.38 1o1vA1 PHE 47 HB3 -0.30 -0.05 -0.10 -0.04 3.06 2.57 1o1vA1 PHE 47 HD2 0.06 0.07 -0.26 -0.04 7.28 7.12 1o1vA1 PHE 47 HE2 0.19 -0.02 -0.06 -0.04 7.38 7.46 1o1vA1 PHE 47 HZ 0.17 -0.01 -0.05 -0.04 7.32 7.40 1o1vA1 THR 48 H 0.04 0.20 -0.05 -0.55 8.28 7.91 1o1vA1 THR 48 HA 0.04 0.24 0.90 -0.75 4.39 4.82 1o1vA1 THR 48 HB 0.02 -0.04 0.20 -0.04 4.32 4.46 1o1vA1 THR 48 HG23 0.05 0.01 0.00 -0.04 1.22 1.23 1o1vA1 TRP 49 H 0.30 0.18 -0.04 -0.55 7.97 7.86 1o1vA1 TRP 49 HA 0.14 0.04 0.69 -0.75 4.62 4.74 1o1vA1 TRP 49 HB2 0.27 -0.08 -0.04 -0.04 3.23 3.35 1o1vA1 TRP 49 HB3 0.21 -0.02 -0.09 -0.04 3.23 3.29 1o1vA1 TRP 49 HD1 0.09 0.04 -0.27 -0.04 7.22 7.04 1o1vA1 TRP 49 HE1 0.06 -0.00 -0.10 -0.04 10.20 10.11 1o1vA1 TRP 49 HE3 0.24 -0.05 -0.10 -0.04 7.59 7.65 1o1vA1 TRP 49 HZ2 -0.04 -0.01 -0.15 -0.04 7.44 7.21 1o1vA1 TRP 49 HZ3 -0.17 -0.03 -0.09 -0.04 7.13 6.80 1o1vA1 TRP 49 HH2 0.04 -0.03 -0.13 -0.04 7.19 7.03 1o1vA1 SER 50 H -0.09 0.54 0.44 -0.55 8.46 8.81 1o1vA1 SER 50 HA 0.16 0.14 0.98 -0.75 4.49 5.01 1o1vA1 SER 50 HB2 0.06 -0.04 0.07 -0.04 3.95 3.99 1o1vA1 SER 50 HB3 -0.01 0.04 0.14 -0.04 3.93 4.06 1o1vA1 GLN 51 H -0.04 0.59 0.40 -0.55 8.47 8.87 1o1vA1 GLN 51 HA 0.15 0.17 0.93 -0.75 4.36 4.86 1o1vA1 GLN 51 HB2 0.18 -0.02 -0.04 -0.04 2.15 2.23 1o1vA1 GLN 51 HB3 0.20 -0.01 -0.02 -0.04 2.02 2.15 1o1vA1 GLN 51 HG2 0.28 -0.07 -0.55 -0.04 2.40 2.02 1o1vA1 GLN 51 HG3 0.09 -0.01 -0.20 -0.04 2.39 2.23 1o1vA1 GLN 51 HE21 0.08 -0.02 -0.11 -0.04 6.97 6.88 1o1vA1 GLN 51 HE22 0.22 -0.02 -0.10 -0.04 7.69 7.74 1o1vA1 HIS 52 H 0.32 0.35 0.17 -0.55 8.41 8.70 1o1vA1 HIS 52 HA 0.12 0.22 0.33 -0.75 4.63 4.55 1o1vA1 HIS 52 HB2 0.23 -0.03 0.12 -0.04 3.26 3.54 1o1vA1 HIS 52 HB3 0.15 0.01 -0.02 -0.04 3.20 3.30 1o1vA1 HIS 52 HD2 0.13 -0.04 -0.62 -0.04 6.97 6.40 1o1vA1 HIS 52 HE1 0.07 -0.04 -0.04 -0.04 7.75 7.69 1o1vA1 TYR 53 H -0.36 0.53 -0.07 -0.55 8.29 7.83 1o1vA1 TYR 53 HA -0.01 0.17 0.80 -0.75 4.56 4.77 1o1vA1 TYR 53 HB2 0.11 0.01 0.01 -0.04 3.06 3.15 1o1vA1 TYR 53 HB3 0.15 0.04 -0.33 -0.04 2.98 2.81 1o1vA1 TYR 53 HD2 0.07 -0.08 -0.30 -0.04 7.15 6.81 1o1vA1 TYR 53 HE2 0.05 -0.02 -0.15 -0.04 6.85 6.69 1o1vA1 SER 54 H 0.03 0.31 0.12 -0.55 8.46 8.38 1o1vA1 SER 54 HA -0.10 0.09 0.24 -0.75 4.49 3.97 1o1vA1 SER 54 HB2 -0.00 0.11 -0.09 -0.04 3.95 3.93 1o1vA1 SER 54 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 1o1vA1 GLY 55 H -0.87 0.13 -0.02 -0.55 8.43 7.13 1o1vA1 GLY 55 HA2 -0.41 0.03 0.24 -0.51 4.01 3.36 1o1vA1 GLY 55 HA3 -0.58 0.14 0.64 -0.51 4.01 3.70 1o1vA1 GLY 56 H -2.06 -0.05 -0.51 -0.55 8.43 5.26 1o1vA1 GLY 56 HA2 -0.27 -0.03 -0.13 -0.51 4.01 3.07 1o1vA1 GLY 56 HA3 -0.18 0.06 0.17 -0.51 4.01 3.55 1o1vA1 HIS 57 H -0.81 0.53 -0.48 -0.55 8.41 7.11 1o1vA1 HIS 57 HA -0.16 0.03 0.43 -0.75 4.63 4.17 1o1vA1 HIS 57 HB2 -0.69 -0.05 0.10 -0.04 3.26 2.58 1o1vA1 HIS 57 HB3 -0.24 -0.01 0.03 -0.04 3.20 2.94 1o1vA1 HIS 57 HD2 -0.29 -0.13 0.11 -0.04 6.97 6.61 1o1vA1 HIS 57 HE1 -0.10 -0.08 0.04 -0.04 7.75 7.57 1o1vA1 THR 58 H 0.06 0.07 0.27 -0.55 8.28 8.13 1o1vA1 THR 58 HA 0.02 0.22 0.56 -0.75 4.39 4.44 1o1vA1 THR 58 HB 0.08 -0.07 0.11 -0.04 4.32 4.40 1o1vA1 THR 58 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1o1vA1 MET 59 H -0.02 0.50 0.33 -0.55 8.47 8.74 1o1vA1 MET 59 HA 0.07 0.09 0.55 -0.75 4.52 4.48 1o1vA1 MET 59 HB2 0.25 0.07 -0.12 -0.04 2.15 2.30 1o1vA1 MET 59 HB3 0.23 -0.06 -0.04 -0.04 2.03 2.12 1o1vA1 MET 59 HG2 0.08 0.14 -0.25 -0.04 2.63 2.56 1o1vA1 MET 59 HG3 0.08 -0.02 0.06 -0.04 2.56 2.63 1o1vA1 MET 59 HE3 -0.03 0.01 -0.16 -0.04 2.10 1.88 1o1vA1 THR 60 H 0.06 0.16 0.16 -0.55 8.28 8.11 1o1vA1 THR 60 HA 0.09 0.18 0.98 -0.75 4.39 4.88 1o1vA1 THR 60 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 1o1vA1 THR 60 HG23 0.07 0.02 -0.05 -0.04 1.22 1.21 1o1vA1 ASN 61 H 0.16 0.80 0.39 -0.55 8.53 9.33 1o1vA1 ASN 61 HA 0.10 0.09 0.70 -0.75 4.76 4.89 1o1vA1 ASN 61 HB2 0.25 -0.01 -0.11 -0.04 2.88 2.97 1o1vA1 ASN 61 HB3 0.14 -0.01 0.05 -0.04 2.79 2.93 1o1vA1 ASN 61 HD21 0.00 -0.03 0.05 -0.04 7.03 7.01 1o1vA1 ASN 61 HD22 -0.01 -0.04 -0.13 -0.04 7.74 7.52 1o1vA1 LYS 62 H 0.16 0.32 0.25 -0.55 8.42 8.60 1o1vA1 LYS 62 HA -0.04 -0.02 0.61 -0.75 4.32 4.12 1o1vA1 LYS 62 HB2 -0.02 0.10 0.23 -0.04 1.87 2.14 1o1vA1 LYS 62 HB3 0.04 0.07 -0.03 -0.04 1.79 1.83 1o1vA1 LYS 62 HG2 0.06 -0.08 -0.11 -0.04 1.46 1.29 1o1vA1 LYS 62 HG3 0.06 0.01 -0.11 -0.04 1.46 1.38 1o1vA1 LYS 62 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1o1vA1 LYS 62 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1o1vA1 LYS 62 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1o1vA1 LYS 62 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1o1vA1 PHE 63 H -0.44 0.42 0.34 -0.55 8.34 8.10 1o1vA1 PHE 63 HA 0.04 0.07 0.51 -0.75 4.62 4.49 1o1vA1 PHE 63 HB2 -0.04 0.06 -0.01 -0.04 3.15 3.12 1o1vA1 PHE 63 HB3 -0.02 0.17 -0.08 -0.04 3.06 3.09 1o1vA1 PHE 63 HD2 -0.08 0.04 -0.54 -0.04 7.28 6.67 1o1vA1 PHE 63 HE2 -0.72 -0.00 -0.19 -0.04 7.38 6.43 1o1vA1 PHE 63 HZ -0.51 -0.01 -0.13 -0.04 7.32 6.63 1o1vA1 THR 64 H 0.20 0.27 0.14 -0.55 8.28 8.35 1o1vA1 THR 64 HA 0.22 0.30 0.96 -0.75 4.39 5.12 1o1vA1 THR 64 HB 0.09 -0.02 0.08 -0.04 4.32 4.43 1o1vA1 THR 64 HG23 0.09 0.03 -0.13 -0.04 1.22 1.17 1o1vA1 VAL 65 H 0.27 0.41 0.18 -0.55 8.24 8.55 1o1vA1 VAL 65 HA 0.04 0.16 0.23 -0.75 4.13 3.81 1o1vA1 VAL 65 HB -0.01 -0.12 -0.13 -0.04 2.12 1.81 1o1vA1 VAL 65 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1o1vA1 VAL 65 HG23 0.16 0.00 0.01 -0.04 0.95 1.08 1o1vA1 GLY 66 H -0.04 0.66 0.40 -0.55 8.43 8.90 1o1vA1 GLY 66 HA2 -0.02 -0.06 0.42 -0.51 4.01 3.85 1o1vA1 GLY 66 HA3 0.01 0.09 0.67 -0.51 4.01 4.28 1o1vA1 LYS 67 H 0.04 0.40 -0.37 -0.55 8.42 7.94 1o1vA1 LYS 67 HA 0.01 0.08 0.76 -0.75 4.32 4.42 1o1vA1 LYS 67 HB2 0.06 0.04 0.04 -0.04 1.87 1.96 1o1vA1 LYS 67 HB3 0.03 0.04 0.09 -0.04 1.79 1.92 1o1vA1 LYS 67 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.41 1o1vA1 LYS 67 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.40 1o1vA1 LYS 67 HD2 0.03 -0.10 -0.35 -0.04 1.69 1.23 1o1vA1 LYS 67 HD3 0.06 0.07 -0.25 -0.04 1.68 1.52 1o1vA1 LYS 67 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.92 1o1vA1 LYS 67 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.90 1o1vA1 GLU 68 H 0.01 0.07 0.18 -0.55 8.60 8.31 1o1vA1 GLU 68 HA -0.01 0.11 0.63 -0.75 4.29 4.26 1o1vA1 GLU 68 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.09 1o1vA1 GLU 68 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1o1vA1 GLU 68 HG2 0.03 0.02 -0.13 -0.04 2.34 2.21 1o1vA1 GLU 68 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 1o1vA1 SER 69 H 0.03 0.68 0.44 -0.55 8.46 9.07 1o1vA1 SER 69 HA 0.06 0.08 0.76 -0.75 4.49 4.64 1o1vA1 SER 69 HB2 0.10 0.02 0.10 -0.04 3.95 4.12 1o1vA1 SER 69 HB3 0.13 0.13 0.20 -0.04 3.93 4.35 1o1vA1 ASN 70 H 0.05 0.13 0.21 -0.55 8.53 8.37 1o1vA1 ASN 70 HA 0.05 0.07 0.79 -0.75 4.76 4.91 1o1vA1 ASN 70 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 1o1vA1 ASN 70 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 1o1vA1 ASN 70 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1o1vA1 ASN 70 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1o1vA1 ILE 71 H -0.03 0.63 0.38 -0.55 8.25 8.67 1o1vA1 ILE 71 HA -0.03 0.08 0.89 -0.75 4.18 4.36 1o1vA1 ILE 71 HB -0.15 0.04 0.11 -0.04 1.89 1.85 1o1vA1 ILE 71 HG12 0.12 0.06 -0.20 -0.04 1.49 1.43 1o1vA1 ILE 71 HG13 0.22 -0.03 -0.16 -0.04 1.21 1.20 1o1vA1 ILE 71 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.67 1o1vA1 ILE 71 HD13 0.06 0.03 -0.19 -0.04 0.88 0.75 1o1vA1 GLN 72 H -0.07 0.11 0.12 -0.55 8.47 8.09 1o1vA1 GLN 72 HA -0.17 0.05 0.62 -0.75 4.36 4.10 1o1vA1 GLN 72 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 1o1vA1 GLN 72 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 1o1vA1 GLN 72 HG2 -0.02 0.03 0.10 -0.04 2.40 2.47 1o1vA1 GLN 72 HG3 -0.03 -0.12 -0.25 -0.04 2.39 1.94 1o1vA1 GLN 72 HE21 0.03 0.13 0.13 -0.04 6.97 7.21 1o1vA1 GLN 72 HE22 0.03 -0.10 0.06 -0.04 7.69 7.64 1o1vA1 THR 73 H -0.16 0.55 0.14 -0.55 8.28 8.26 1o1vA1 THR 73 HA -0.18 0.09 0.68 -0.75 4.39 4.23 1o1vA1 THR 73 HB -0.17 -0.08 -0.35 -0.04 4.32 3.69 1o1vA1 THR 73 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 1o1vA1 MET 74 H -0.05 0.11 -0.21 -0.55 8.47 7.76 1o1vA1 MET 74 HA 0.08 0.02 0.27 -0.75 4.52 4.13 1o1vA1 MET 74 HB2 0.01 0.17 0.02 -0.04 2.15 2.31 1o1vA1 MET 74 HB3 0.11 -0.04 0.04 -0.04 2.03 2.10 1o1vA1 MET 74 HG2 -0.05 -0.00 -0.14 -0.04 2.63 2.40 1o1vA1 MET 74 HG3 -0.17 0.01 -0.10 -0.04 2.56 2.27 1o1vA1 MET 74 HE3 -0.05 0.02 -0.19 -0.04 2.10 1.84 1o1vA1 GLY 75 H 0.08 0.13 0.05 -0.55 8.43 8.15 1o1vA1 GLY 75 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 1o1vA1 GLY 75 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1o1vA1 GLY 76 H -0.01 0.40 0.18 -0.55 8.43 8.45 1o1vA1 GLY 76 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 1o1vA1 GLY 76 HA3 -0.00 0.04 0.47 -0.51 4.01 4.01 1o1vA1 LYS 77 H -0.02 0.31 0.07 -0.55 8.42 8.24 1o1vA1 LYS 77 HA -0.00 0.11 0.81 -0.75 4.32 4.49 1o1vA1 LYS 77 HB2 -0.02 0.21 0.15 -0.04 1.87 2.17 1o1vA1 LYS 77 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1o1vA1 LYS 77 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1o1vA1 LYS 77 HG3 -0.01 -0.12 -0.07 -0.04 1.46 1.21 1o1vA1 LYS 77 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1o1vA1 LYS 77 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 1o1vA1 LYS 77 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1o1vA1 LYS 77 HE3 0.00 -0.06 0.05 -0.04 2.99 2.94 1o1vA1 THR 78 H 0.01 0.29 0.23 -0.55 8.28 8.26 1o1vA1 THR 78 HA -0.24 0.04 0.65 -0.75 4.39 4.08 1o1vA1 THR 78 HB -0.02 -0.01 -0.06 -0.04 4.32 4.18 1o1vA1 THR 78 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1o1vA1 PHE 79 H -0.49 0.62 0.27 -0.55 8.34 8.18 1o1vA1 PHE 79 HA 0.02 0.06 0.49 -0.75 4.62 4.44 1o1vA1 PHE 79 HB2 0.05 0.03 0.18 -0.04 3.15 3.37 1o1vA1 PHE 79 HB3 0.02 0.10 0.04 -0.04 3.06 3.18 1o1vA1 PHE 79 HD2 0.05 0.01 -0.42 -0.04 7.28 6.88 1o1vA1 PHE 79 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.24 1o1vA1 PHE 79 HZ -0.28 -0.04 -0.15 -0.04 7.32 6.81 1o1vA1 LYS 80 H 0.24 0.17 0.23 -0.55 8.42 8.51 1o1vA1 LYS 80 HA 0.16 0.14 1.08 -0.75 4.32 4.94 1o1vA1 LYS 80 HB2 0.08 -0.01 0.09 -0.04 1.87 1.99 1o1vA1 LYS 80 HB3 0.07 0.04 0.04 -0.04 1.79 1.90 1o1vA1 LYS 80 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.41 1o1vA1 LYS 80 HG3 0.07 -0.05 -0.09 -0.04 1.46 1.36 1o1vA1 LYS 80 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 1o1vA1 LYS 80 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 1o1vA1 LYS 80 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1o1vA1 LYS 80 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 1o1vA1 ALA 81 H 0.11 0.63 0.41 -0.55 8.40 9.01 1o1vA1 ALA 81 HA -0.01 0.06 0.66 -0.75 4.34 4.30 1o1vA1 ALA 81 HB3 0.11 0.10 -0.06 -0.04 1.41 1.52 1o1vA1 THR 82 H -0.23 0.28 0.21 -0.55 8.28 8.00 1o1vA1 THR 82 HA -0.10 0.21 0.92 -0.75 4.39 4.66 1o1vA1 THR 82 HB -0.16 -0.05 0.06 -0.04 4.32 4.13 1o1vA1 THR 82 HG23 -0.09 0.04 -0.33 -0.04 1.22 0.80 1o1vA1 VAL 83 H -0.18 0.32 0.22 -0.55 8.24 8.05 1o1vA1 VAL 83 HA -0.45 0.15 0.91 -0.75 4.13 3.98 1o1vA1 VAL 83 HB -0.53 -0.03 -0.08 -0.04 2.12 1.43 1o1vA1 VAL 83 HG13 -1.13 0.02 -0.05 -0.04 0.97 -0.24 1o1vA1 VAL 83 HG23 -0.71 0.02 -0.16 -0.04 0.95 0.06 1o1vA1 GLN 84 H -0.33 0.93 0.30 -0.55 8.47 8.82 1o1vA1 GLN 84 HA -0.10 -0.01 0.81 -0.75 4.36 4.31 1o1vA1 GLN 84 HB2 -0.16 -0.02 -0.25 -0.04 2.15 1.68 1o1vA1 GLN 84 HB3 -0.09 -0.03 -0.06 -0.04 2.02 1.80 1o1vA1 GLN 84 HG2 -0.10 0.04 -0.26 -0.04 2.40 2.04 1o1vA1 GLN 84 HG3 -0.19 0.02 -0.72 -0.04 2.39 1.45 1o1vA1 GLN 84 HE21 -0.12 0.02 -0.16 -0.04 6.97 6.67 1o1vA1 GLN 84 HE22 -0.09 -0.01 -0.11 -0.04 7.69 7.45 1o1vA1 MET 85 H -0.03 0.21 0.08 -0.55 8.47 8.18 1o1vA1 MET 85 HA -0.03 0.22 0.99 -0.75 4.52 4.95 1o1vA1 MET 85 HB2 0.05 -0.01 -0.08 -0.04 2.15 2.07 1o1vA1 MET 85 HB3 0.06 -0.04 0.17 -0.04 2.03 2.18 1o1vA1 MET 85 HG2 0.15 -0.09 -0.00 -0.04 2.63 2.65 1o1vA1 MET 85 HG3 0.09 -0.07 -0.14 -0.04 2.56 2.40 1o1vA1 MET 85 HE3 0.35 -0.05 -0.05 -0.04 2.10 2.30 1o1vA1 GLU 86 H 0.00 0.27 -0.01 -0.55 8.60 8.32 1o1vA1 GLU 86 HA 0.02 0.14 0.84 -0.75 4.29 4.53 1o1vA1 GLU 86 HB2 0.01 -0.03 0.16 -0.04 2.09 2.18 1o1vA1 GLU 86 HB3 0.01 0.02 0.11 -0.04 1.99 2.08 1o1vA1 GLU 86 HG2 -0.02 -0.09 -0.16 -0.04 2.34 2.02 1o1vA1 GLU 86 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 1o1vA1 GLY 87 H 0.05 0.26 -0.16 -0.55 8.43 8.03 1o1vA1 GLY 87 HA2 0.06 0.04 0.29 -0.51 4.01 3.90 1o1vA1 GLY 87 HA3 0.05 0.02 0.45 -0.51 4.01 4.01 1o1vA1 GLY 88 H 0.06 0.11 0.22 -0.55 8.43 8.27 1o1vA1 GLY 88 HA2 0.11 0.03 0.37 -0.51 4.01 4.01 1o1vA1 GLY 88 HA3 0.07 0.00 0.36 -0.51 4.01 3.93 1o1vA1 LYS 89 H 0.09 0.23 -0.24 -0.55 8.42 7.93 1o1vA1 LYS 89 HA 0.20 0.15 0.58 -0.75 4.32 4.50 1o1vA1 LYS 89 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 1o1vA1 LYS 89 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 1o1vA1 LYS 89 HG2 0.06 0.03 -0.06 -0.04 1.46 1.46 1o1vA1 LYS 89 HG3 0.05 -0.04 0.03 -0.04 1.46 1.45 1o1vA1 LYS 89 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 1o1vA1 LYS 89 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 1o1vA1 LYS 89 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1o1vA1 LYS 89 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1o1vA1 LEU 90 H 0.07 0.67 0.19 -0.55 8.37 8.75 1o1vA1 LEU 90 HA -0.16 0.17 0.94 -0.75 4.35 4.54 1o1vA1 LEU 90 HB2 -0.89 0.01 -0.01 -0.04 1.64 0.71 1o1vA1 LEU 90 HB3 -0.62 -0.09 0.13 -0.04 1.64 1.02 1o1vA1 LEU 90 HG -0.62 0.03 -0.01 -0.04 1.64 1.00 1o1vA1 LEU 90 HD13 -0.56 0.04 -0.04 -0.04 0.93 0.32 1o1vA1 LEU 90 HD23 -0.75 -0.03 -0.06 -0.04 0.89 0.01 1o1vA1 VAL 91 H -0.12 0.03 -0.13 -0.55 8.24 7.48 1o1vA1 VAL 91 HA -0.16 0.03 0.50 -0.75 4.13 3.74 1o1vA1 VAL 91 HB -0.09 -0.10 -0.11 -0.04 2.12 1.78 1o1vA1 VAL 91 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 1o1vA1 VAL 91 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 1o1vA1 VAL 92 H -0.43 0.50 0.40 -0.55 8.24 8.16 1o1vA1 VAL 92 HA -0.46 0.10 0.61 -0.75 4.13 3.63 1o1vA1 VAL 92 HB -0.53 0.06 -0.09 -0.04 2.12 1.52 1o1vA1 VAL 92 HG13 -0.41 -0.04 -0.19 -0.04 0.97 0.29 1o1vA1 VAL 92 HG23 -0.93 0.03 -0.12 -0.04 0.95 -0.10 1o1vA1 ASN 93 H -0.70 0.50 0.31 -0.55 8.53 8.09 1o1vA1 ASN 93 HA -0.60 0.10 0.95 -0.75 4.76 4.45 1o1vA1 ASN 93 HB2 -0.26 -0.04 0.04 -0.04 2.88 2.59 1o1vA1 ASN 93 HB3 -0.14 0.05 0.13 -0.04 2.79 2.79 1o1vA1 ASN 93 HD21 -0.23 0.03 -0.22 -0.04 7.03 6.57 1o1vA1 ASN 93 HD22 -0.06 -0.02 -0.22 -0.04 7.74 7.40 1o1vA1 PHE 94 H -0.22 0.55 0.38 -0.55 8.34 8.50 1o1vA1 PHE 94 HA -0.26 0.10 0.77 -0.75 4.62 4.48 1o1vA1 PHE 94 HB2 -0.37 0.06 -0.16 -0.04 3.15 2.64 1o1vA1 PHE 94 HB3 -0.49 0.05 0.01 -0.04 3.06 2.59 1o1vA1 PHE 94 HD2 -0.95 0.03 -0.35 -0.04 7.28 5.97 1o1vA1 PHE 94 HE2 -0.29 -0.03 -0.28 -0.04 7.38 6.74 1o1vA1 PHE 94 HZ -0.18 -0.03 -0.23 -0.04 7.32 6.84 1o1vA1 PRO 95 HA -0.02 -0.02 0.52 -0.51 4.44 4.41 1o1vA1 PRO 95 HB2 -0.04 0.06 0.13 -0.04 2.28 2.39 1o1vA1 PRO 95 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1o1vA1 PRO 95 HG2 -0.03 0.05 0.15 -0.04 2.03 2.16 1o1vA1 PRO 95 HG3 -0.02 0.01 0.13 -0.04 2.03 2.11 1o1vA1 PRO 95 HD2 -0.17 0.13 0.22 -0.04 3.68 3.82 1o1vA1 PRO 95 HD3 -0.06 0.16 0.27 -0.04 3.65 3.98 1o1vA1 ASN 96 H 0.00 0.08 0.24 -0.55 8.53 8.30 1o1vA1 ASN 96 HA 0.02 -0.03 0.37 -0.75 4.76 4.36 1o1vA1 ASN 96 HB2 -0.01 0.15 -0.11 -0.04 2.88 2.87 1o1vA1 ASN 96 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 1o1vA1 ASN 96 HD21 -0.01 -0.03 -0.22 -0.04 7.03 6.73 1o1vA1 ASN 96 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 1o1vA1 TYR 97 H 0.08 0.33 -0.22 -0.55 8.29 7.93 1o1vA1 TYR 97 HA 0.03 -0.04 0.52 -0.75 4.56 4.31 1o1vA1 TYR 97 HB2 -0.12 0.13 0.08 -0.04 3.06 3.11 1o1vA1 TYR 97 HB3 -0.09 0.09 -0.35 -0.04 2.98 2.59 1o1vA1 TYR 97 HD2 -0.34 0.04 0.04 -0.04 7.15 6.85 1o1vA1 TYR 97 HE2 -0.54 -0.01 -0.12 -0.04 6.85 6.14 1o1vA1 HIS 98 H 0.23 0.47 0.27 -0.55 8.41 8.83 1o1vA1 HIS 98 HA -0.25 0.07 0.81 -0.75 4.63 4.50 1o1vA1 HIS 98 HB2 -0.08 -0.02 -0.11 -0.04 3.26 3.01 1o1vA1 HIS 98 HB3 -0.02 -0.03 -0.03 -0.04 3.20 3.08 1o1vA1 HIS 98 HD2 -0.04 -0.08 -0.29 -0.04 6.97 6.51 1o1vA1 HIS 98 HE1 -0.15 -0.12 -0.00 -0.04 7.75 7.43 1o1vA1 GLN 99 H -1.09 0.55 0.28 -0.55 8.47 7.66 1o1vA1 GLN 99 HA 0.01 0.12 0.60 -0.75 4.36 4.33 1o1vA1 GLN 99 HB2 0.13 0.04 -0.01 -0.04 2.15 2.27 1o1vA1 GLN 99 HB3 -0.02 -0.01 -0.18 -0.04 2.02 1.77 1o1vA1 GLN 99 HG2 -0.17 -0.03 -0.45 -0.04 2.40 1.72 1o1vA1 GLN 99 HG3 -0.10 -0.03 -0.17 -0.04 2.39 2.05 1o1vA1 GLN 99 HE21 -0.18 -0.03 -0.23 -0.04 6.97 6.48 1o1vA1 GLN 99 HE22 -0.19 0.01 -0.17 -0.04 7.69 7.30 1o1vA1 THR 100 H -0.06 0.41 0.12 -0.55 8.28 8.20 1o1vA1 THR 100 HA -0.17 0.15 0.55 -0.75 4.39 4.17 1o1vA1 THR 100 HB -0.02 -0.01 0.00 -0.04 4.32 4.25 1o1vA1 THR 100 HG23 0.10 0.00 -0.12 -0.04 1.22 1.16 1o1vA1 SER 101 H -0.13 0.42 0.10 -0.55 8.46 8.31 1o1vA1 SER 101 HA 0.00 0.10 0.96 -0.75 4.49 4.80 1o1vA1 SER 101 HB2 -0.23 0.07 0.08 -0.04 3.95 3.82 1o1vA1 SER 101 HB3 0.13 0.03 0.04 -0.04 3.93 4.09 1o1vA1 GLU 102 H 0.19 0.62 0.35 -0.55 8.60 9.22 1o1vA1 GLU 102 HA 0.31 0.12 0.69 -0.75 4.29 4.66 1o1vA1 GLU 102 HB2 0.09 -0.01 -0.44 -0.04 2.09 1.68 1o1vA1 GLU 102 HB3 0.06 0.01 -0.18 -0.04 1.99 1.85 1o1vA1 GLU 102 HG2 0.03 0.15 -0.24 -0.04 2.34 2.24 1o1vA1 GLU 102 HG3 0.08 -0.02 -0.11 -0.04 2.34 2.25 1o1vA1 ILE 103 H -0.11 0.22 0.15 -0.55 8.25 7.96 1o1vA1 ILE 103 HA -0.07 0.28 1.04 -0.75 4.18 4.67 1o1vA1 ILE 103 HB -0.21 -0.05 0.13 -0.04 1.89 1.72 1o1vA1 ILE 103 HG12 -1.25 -0.06 -0.10 -0.04 1.49 0.05 1o1vA1 ILE 103 HG13 -0.49 0.22 -0.06 -0.04 1.21 0.85 1o1vA1 ILE 103 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1o1vA1 ILE 103 HD13 -0.30 -0.00 -0.15 -0.04 0.88 0.39 1o1vA1 VAL 104 H 0.00 0.72 0.30 -0.55 8.24 8.72 1o1vA1 VAL 104 HA -0.00 0.11 0.84 -0.75 4.13 4.32 1o1vA1 VAL 104 HB 0.02 0.03 0.01 -0.04 2.12 2.14 1o1vA1 VAL 104 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1o1vA1 VAL 104 HG23 0.02 0.00 -0.31 -0.04 0.95 0.62 1o1vA1 GLY 105 H 0.00 0.17 0.12 -0.55 8.43 8.17 1o1vA1 GLY 105 HA2 0.01 0.04 0.32 -0.51 4.01 3.86 1o1vA1 GLY 105 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1o1vA1 ASP 106 H 0.00 0.01 -0.36 -0.55 8.40 7.50 1o1vA1 ASP 106 HA 0.02 -0.00 0.22 -0.75 4.63 4.11 1o1vA1 ASP 106 HB2 -0.00 -0.07 -0.07 -0.04 2.71 2.53 1o1vA1 ASP 106 HB3 0.00 0.17 0.11 -0.04 2.70 2.94 1o1vA1 LYS 107 H 0.03 0.20 -0.16 -0.55 8.42 7.93 1o1vA1 LYS 107 HA 0.12 0.07 0.75 -0.75 4.32 4.51 1o1vA1 LYS 107 HB2 0.04 0.03 -0.00 -0.04 1.87 1.90 1o1vA1 LYS 107 HB3 0.06 -0.03 -0.03 -0.04 1.79 1.76 1o1vA1 LYS 107 HG2 0.03 0.20 -0.37 -0.04 1.46 1.28 1o1vA1 LYS 107 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.33 1o1vA1 LYS 107 HD2 0.04 -0.11 0.09 -0.04 1.69 1.67 1o1vA1 LYS 107 HD3 0.04 0.09 0.22 -0.04 1.68 2.00 1o1vA1 LYS 107 HE2 0.02 0.12 0.04 -0.04 2.99 3.12 1o1vA1 LYS 107 HE3 0.02 -0.06 0.02 -0.04 2.99 2.93 1o1vA1 LEU 108 H 0.19 0.56 0.22 -0.55 8.37 8.80 1o1vA1 LEU 108 HA -0.03 0.10 0.83 -0.75 4.35 4.49 1o1vA1 LEU 108 HB2 -0.81 -0.01 -0.01 -0.04 1.64 0.78 1o1vA1 LEU 108 HB3 -0.08 0.09 0.12 -0.04 1.64 1.72 1o1vA1 LEU 108 HG 0.01 -0.05 -0.39 -0.04 1.64 1.17 1o1vA1 LEU 108 HD13 0.19 0.03 -0.09 -0.04 0.93 1.02 1o1vA1 LEU 108 HD23 -0.26 -0.01 -0.17 -0.04 0.89 0.40 1o1vA1 VAL 109 H 0.04 0.68 0.44 -0.55 8.24 8.85 1o1vA1 VAL 109 HA 0.03 0.12 0.75 -0.75 4.13 4.27 1o1vA1 VAL 109 HB 0.02 0.10 0.19 -0.04 2.12 2.39 1o1vA1 VAL 109 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1o1vA1 VAL 109 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1o1vA1 GLU 110 H -0.03 0.47 0.35 -0.55 8.60 8.85 1o1vA1 GLU 110 HA -0.01 0.11 0.87 -0.75 4.29 4.51 1o1vA1 GLU 110 HB2 -0.16 -0.02 -0.02 -0.04 2.09 1.84 1o1vA1 GLU 110 HB3 -0.11 0.10 0.09 -0.04 1.99 2.03 1o1vA1 GLU 110 HG2 0.06 0.02 -0.20 -0.04 2.34 2.17 1o1vA1 GLU 110 HG3 0.01 -0.07 -0.55 -0.04 2.34 1.70 1o1vA1 VAL 111 H -0.06 0.70 0.19 -0.55 8.24 8.52 1o1vA1 VAL 111 HA -0.05 0.06 0.78 -0.75 4.13 4.16 1o1vA1 VAL 111 HB 0.01 -0.00 0.14 -0.04 2.12 2.23 1o1vA1 VAL 111 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 1o1vA1 VAL 111 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1o1vA1 SER 112 H -0.23 0.42 -0.05 -0.55 8.46 8.06 1o1vA1 SER 112 HA 0.02 0.04 0.77 -0.75 4.49 4.57 1o1vA1 SER 112 HB2 -0.66 0.13 0.06 -0.04 3.95 3.44 1o1vA1 SER 112 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 1o1vA1 THR 113 H 0.41 0.53 0.34 -0.55 8.28 9.01 1o1vA1 THR 113 HA 0.33 0.17 0.69 -0.75 4.39 4.82 1o1vA1 THR 113 HB 0.20 0.01 -0.10 -0.04 4.32 4.39 1o1vA1 THR 113 HG23 0.12 -0.01 -0.25 -0.04 1.22 1.04 1o1vA1 ILE 114 H 0.21 0.57 0.26 -0.55 8.25 8.73 1o1vA1 ILE 114 HA 0.17 0.06 0.64 -0.75 4.18 4.30 1o1vA1 ILE 114 HB -0.21 0.06 -0.26 -0.04 1.89 1.44 1o1vA1 ILE 114 HG12 -0.22 -0.02 -0.05 -0.04 1.49 1.16 1o1vA1 ILE 114 HG13 -0.06 0.06 0.22 -0.04 1.21 1.38 1o1vA1 ILE 114 HG23 -0.53 0.02 -0.09 -0.04 0.93 0.29 1o1vA1 ILE 114 HD13 -0.79 0.02 -0.10 -0.04 0.88 -0.03 1o1vA1 GLY 115 H 0.01 0.25 0.10 -0.55 8.43 8.24 1o1vA1 GLY 115 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1o1vA1 GLY 115 HA3 -0.05 0.02 0.35 -0.51 4.01 3.82 1o1vA1 GLY 116 H -0.01 0.16 0.26 -0.55 8.43 8.30 1o1vA1 GLY 116 HA2 0.02 0.09 0.52 -0.51 4.01 4.14 1o1vA1 GLY 116 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 1o1vA1 VAL 117 H 0.07 0.46 0.15 -0.55 8.24 8.37 1o1vA1 VAL 117 HA 0.06 0.05 0.62 -0.75 4.13 4.10 1o1vA1 VAL 117 HB 0.04 0.05 -0.18 -0.04 2.12 1.99 1o1vA1 VAL 117 HG13 0.08 0.05 -0.06 -0.04 0.97 1.00 1o1vA1 VAL 117 HG23 0.07 0.02 0.08 -0.04 0.95 1.08 1o1vA1 THR 118 H 0.09 0.05 0.13 -0.55 8.28 8.00 1o1vA1 THR 118 HA 0.15 0.18 0.68 -0.75 4.39 4.65 1o1vA1 THR 118 HB 0.07 0.00 0.08 -0.04 4.32 4.44 1o1vA1 THR 118 HG23 0.08 -0.04 -0.07 -0.04 1.22 1.15 1o1vA1 TYR 119 H 0.11 0.31 0.06 -0.55 8.29 8.21 1o1vA1 TYR 119 HA -0.02 0.11 0.31 -0.75 4.56 4.20 1o1vA1 TYR 119 HB2 -0.12 0.16 0.02 -0.04 3.06 3.08 1o1vA1 TYR 119 HB3 -0.38 -0.07 -0.31 -0.04 2.98 2.18 1o1vA1 TYR 119 HD2 -1.45 0.09 -0.14 -0.04 7.15 5.61 1o1vA1 TYR 119 HE2 -0.29 -0.02 -0.09 -0.04 6.85 6.41 1o1vA1 GLU 120 H 0.10 0.04 0.07 -0.55 8.60 8.26 1o1vA1 GLU 120 HA -0.07 0.16 0.68 -0.75 4.29 4.31 1o1vA1 GLU 120 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 1o1vA1 GLU 120 HB3 0.05 -0.08 0.05 -0.04 1.99 1.97 1o1vA1 GLU 120 HG2 0.01 0.09 -0.13 -0.04 2.34 2.27 1o1vA1 GLU 120 HG3 -0.00 0.12 0.18 -0.04 2.34 2.60 1o1vA1 ARG 121 H -0.10 0.48 0.43 -0.55 8.46 8.72 1o1vA1 ARG 121 HA 0.02 0.16 0.93 -0.75 4.34 4.70 1o1vA1 ARG 121 HB2 -0.10 -0.09 -0.03 -0.04 1.90 1.64 1o1vA1 ARG 121 HB3 -0.03 0.03 0.06 -0.04 1.80 1.81 1o1vA1 ARG 121 HG2 -0.79 0.09 -0.25 -0.04 1.67 0.67 1o1vA1 ARG 121 HG3 -0.59 -0.02 -0.13 -0.04 1.67 0.89 1o1vA1 ARG 121 HD2 -0.23 -0.04 -0.12 -0.04 3.22 2.79 1o1vA1 ARG 121 HD3 -0.20 0.01 -0.10 -0.04 3.22 2.90 1o1vA1 VAL 122 H 0.05 0.40 0.35 -0.55 8.24 8.49 1o1vA1 VAL 122 HA 0.04 0.14 0.88 -0.75 4.13 4.44 1o1vA1 VAL 122 HB 0.04 -0.03 0.20 -0.04 2.12 2.30 1o1vA1 VAL 122 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1o1vA1 VAL 122 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 1o1vA1 SER 123 H 0.07 0.50 0.19 -0.55 8.46 8.67 1o1vA1 SER 123 HA 0.09 0.24 0.67 -0.75 4.49 4.73 1o1vA1 SER 123 HB2 0.10 -0.02 -0.37 -0.04 3.95 3.62 1o1vA1 SER 123 HB3 0.09 0.05 -0.01 -0.04 3.93 4.02 1o1vA1 LYS 124 H 0.08 0.34 0.20 -0.55 8.42 8.49 1o1vA1 LYS 124 HA 0.09 0.05 0.48 -0.75 4.32 4.18 1o1vA1 LYS 124 HB2 0.03 0.01 0.11 -0.04 1.87 1.99 1o1vA1 LYS 124 HB3 0.03 0.09 0.15 -0.04 1.79 2.02 1o1vA1 LYS 124 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1o1vA1 LYS 124 HG3 0.04 -0.04 0.08 -0.04 1.46 1.49 1o1vA1 LYS 124 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1o1vA1 LYS 124 HD3 0.01 0.03 0.05 -0.04 1.68 1.72 1o1vA1 LYS 124 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1o1vA1 LYS 124 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1o1vA1 ARG 125 H 0.05 0.19 0.34 -0.55 8.46 8.48 1o1vA1 ARG 125 HA -0.15 0.21 0.85 -0.75 4.34 4.49 1o1vA1 ARG 125 HB2 0.15 -0.12 0.06 -0.04 1.90 1.95 1o1vA1 ARG 125 HB3 -0.02 0.10 0.19 -0.04 1.80 2.02 1o1vA1 ARG 125 HG2 -0.28 -0.03 0.01 -0.04 1.67 1.33 1o1vA1 ARG 125 HG3 -0.89 0.16 0.14 -0.04 1.67 1.05 1o1vA1 ARG 125 HD2 0.12 -0.09 -0.08 -0.04 3.22 3.13 1o1vA1 ARG 125 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1o1vA1 LEU 126 H -0.36 0.59 0.24 -0.55 8.37 8.29 1o1vA1 LEU 126 HA -0.11 0.07 0.48 -0.75 4.35 4.04 1o1vA1 LEU 126 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.61 1o1vA1 LEU 126 HB3 -0.06 0.14 -0.29 -0.04 1.64 1.39 1o1vA1 LEU 126 HG -0.08 -0.00 -0.29 -0.04 1.64 1.23 1o1vA1 LEU 126 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.74 1o1vA1 LEU 126 HD23 -0.07 0.05 -0.50 -0.04 0.89 0.32 1o1vA1 ALA 127 H -0.08 0.26 0.06 -0.55 8.40 8.09 1o1vA1 ALA 127 HA -0.11 0.09 0.54 -0.75 4.34 4.11 1o1vA1 ALA 127 HB3 -0.08 0.04 -0.02 -0.04 1.41 1.31