============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 2 0.900 -27.897 -20.606 -30.066 -99.200 -91.000 TYR 4 0.840 -21.439 -18.278 -20.205 -99.200 -91.000 PHE 11 1.000 -17.041 -6.877 -21.776 -99.200 -91.000 PHE 13 1.000 -21.916 -5.564 -31.800 -99.200 -91.000 TYR 14 0.840 -22.093 -0.317 -22.152 -99.200 -91.000 TYR 24 0.840 -15.305 8.935 -33.841 -99.200 -91.000 TYR 27 0.840 -8.717 12.363 -31.582 -99.200 -91.000 TYR 31 0.840 -13.254 20.563 -35.582 -99.200 -91.000 TYR 35 0.840 -20.325 8.800 -31.959 -99.200 -91.000 TYR 38 0.840 -17.363 12.838 -36.801 -99.200 -91.000 PHE 60 1.000 -30.491 3.238 -37.847 -99.200 -91.000 TYR 78 0.840 -19.537 23.597 -37.147 -99.200 -91.000 PHE 99 1.000 -12.794 3.632 -36.105 -99.200 -91.000 PHE 102 1.000 -10.108 2.237 -30.098 -99.200 -91.000 PHE 119 1.000 -24.952 -7.040 -35.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hseB1 SER 4 HA 0.10 0.02 0.20 -0.75 4.49 4.06 3hseB1 SER 4 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 3hseB1 SER 4 HB3 0.08 0.07 0.07 -0.04 3.93 4.11 3hseB1 HIS 5 H 0.27 0.24 0.12 -0.55 8.41 8.49 3hseB1 HIS 5 HA 0.04 0.02 0.20 -0.75 4.63 4.14 3hseB1 HIS 5 HB2 0.01 0.01 0.15 -0.04 3.26 3.40 3hseB1 HIS 5 HB3 0.01 0.05 0.01 -0.04 3.20 3.23 3hseB1 HIS 5 HD2 0.03 -0.00 0.09 -0.04 6.97 7.03 3hseB1 HIS 5 HE1 0.02 0.03 0.02 -0.04 7.75 7.78 3hseB1 MET 6 H 0.09 0.12 -0.29 -0.55 8.47 7.84 3hseB1 MET 6 HA -0.01 0.09 0.49 -0.75 4.52 4.33 3hseB1 MET 6 HB2 -0.08 0.01 0.06 -0.04 2.15 2.09 3hseB1 MET 6 HB3 -0.30 0.03 -0.05 -0.04 2.03 1.67 3hseB1 MET 6 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.54 3hseB1 MET 6 HG3 -0.09 0.03 0.01 -0.04 2.56 2.47 3hseB1 MET 6 HE3 -0.06 0.01 -0.00 -0.04 2.10 2.00 3hseB1 TYR 7 H 0.13 0.42 -0.05 -0.55 8.29 8.23 3hseB1 TYR 7 HA 0.03 0.10 0.33 -0.75 4.56 4.27 3hseB1 TYR 7 HB2 0.02 0.07 0.10 -0.04 3.06 3.22 3hseB1 TYR 7 HB3 0.02 0.00 0.04 -0.04 2.98 3.00 3hseB1 TYR 7 HD2 0.01 0.01 0.02 -0.04 7.15 7.15 3hseB1 TYR 7 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 3hseB1 LEU 8 H 0.10 0.58 -0.15 -0.55 8.37 8.35 3hseB1 LEU 8 HA 0.07 0.11 0.68 -0.75 4.35 4.46 3hseB1 LEU 8 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 3hseB1 LEU 8 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 3hseB1 LEU 8 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 3hseB1 LEU 8 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 3hseB1 LEU 8 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 3hseB1 SER 9 H 0.05 0.42 0.00 -0.55 8.46 8.38 3hseB1 SER 9 HA 0.09 0.01 0.33 -0.75 4.49 4.16 3hseB1 SER 9 HB2 0.05 0.19 0.13 -0.04 3.95 4.28 3hseB1 SER 9 HB3 0.06 -0.02 0.10 -0.04 3.93 4.03 3hseB1 LYS 10 H 0.09 0.04 -1.03 -0.55 8.42 6.96 3hseB1 LYS 10 HA 0.09 0.11 0.65 -0.75 4.32 4.41 3hseB1 LYS 10 HB2 0.04 0.38 0.16 -0.04 1.87 2.41 3hseB1 LYS 10 HB3 0.16 0.03 -0.01 -0.04 1.79 1.93 3hseB1 LYS 10 HG2 0.07 -0.05 0.03 -0.04 1.46 1.47 3hseB1 LYS 10 HG3 0.03 -0.00 0.05 -0.04 1.46 1.49 3hseB1 LYS 10 HD2 -0.12 0.04 -0.04 -0.04 1.69 1.53 3hseB1 LYS 10 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.68 3hseB1 LYS 10 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 3hseB1 LYS 10 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3hseB1 GLN 11 H 0.13 0.37 -0.11 -0.55 8.47 8.32 3hseB1 GLN 11 HA 0.20 0.03 0.52 -0.75 4.36 4.36 3hseB1 GLN 11 HB2 0.09 0.12 0.35 -0.04 2.15 2.67 3hseB1 GLN 11 HB3 0.08 -0.05 0.05 -0.04 2.02 2.06 3hseB1 GLN 11 HG2 0.12 0.11 0.17 -0.04 2.40 2.75 3hseB1 GLN 11 HG3 0.06 -0.02 0.13 -0.04 2.39 2.52 3hseB1 GLN 11 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 3hseB1 GLN 11 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 3hseB1 LEU 12 H 0.10 0.54 0.04 -0.55 8.37 8.50 3hseB1 LEU 12 HA -0.00 0.01 0.31 -0.75 4.35 3.91 3hseB1 LEU 12 HB2 0.15 0.04 0.02 -0.04 1.64 1.81 3hseB1 LEU 12 HB3 0.32 0.03 -0.07 -0.04 1.64 1.87 3hseB1 LEU 12 HG 0.07 0.01 -0.01 -0.04 1.64 1.67 3hseB1 LEU 12 HD13 0.20 0.00 -0.05 -0.04 0.93 1.03 3hseB1 LEU 12 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 3hseB1 CYS 13 H 0.15 0.24 -0.65 -0.55 8.50 7.69 3hseB1 CYS 13 HA 0.18 0.01 0.37 -0.75 4.58 4.38 3hseB1 CYS 13 HB2 0.11 0.16 0.18 -0.04 2.97 3.38 3hseB1 CYS 13 HB3 0.13 0.17 0.18 -0.04 2.97 3.41 3hseB1 PHE 14 H 0.26 0.54 0.01 -0.55 8.34 8.60 3hseB1 PHE 14 HA 0.09 -0.00 0.48 -0.75 4.62 4.43 3hseB1 PHE 14 HB2 0.04 -0.02 0.15 -0.04 3.15 3.28 3hseB1 PHE 14 HB3 0.05 0.13 0.27 -0.04 3.06 3.46 3hseB1 PHE 14 HD2 0.04 0.01 0.04 -0.04 7.28 7.33 3hseB1 PHE 14 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.36 3hseB1 PHE 14 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3hseB1 LEU 15 H 0.03 0.86 -0.08 -0.55 8.37 8.64 3hseB1 LEU 15 HA -0.55 -0.03 0.44 -0.75 4.35 3.46 3hseB1 LEU 15 HB2 -0.15 0.07 0.02 -0.04 1.64 1.53 3hseB1 LEU 15 HB3 -0.30 -0.03 -0.08 -0.04 1.64 1.19 3hseB1 LEU 15 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 3hseB1 LEU 15 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3hseB1 LEU 15 HD23 -0.19 -0.01 -0.00 -0.04 0.89 0.64 3hseB1 PHE 16 H 0.07 0.94 0.03 -0.55 8.34 8.83 3hseB1 PHE 16 HA -0.12 -0.01 0.49 -0.75 4.62 4.22 3hseB1 PHE 16 HB2 -0.02 0.23 0.17 -0.04 3.15 3.48 3hseB1 PHE 16 HB3 -0.02 -0.03 -0.02 -0.04 3.06 2.95 3hseB1 PHE 16 HD2 -0.11 -0.00 -0.01 -0.04 7.28 7.11 3hseB1 PHE 16 HE2 -0.41 -0.02 -0.02 -0.04 7.38 6.89 3hseB1 PHE 16 HZ -1.15 -0.00 -0.03 -0.04 7.32 6.09 3hseB1 TYR 17 H 0.20 0.51 -0.19 -0.55 8.29 8.26 3hseB1 TYR 17 HA 0.02 0.02 0.36 -0.75 4.56 4.20 3hseB1 TYR 17 HB2 0.05 0.06 0.15 -0.04 3.06 3.28 3hseB1 TYR 17 HB3 -0.00 0.09 0.23 -0.04 2.98 3.26 3hseB1 TYR 17 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 3hseB1 TYR 17 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 3hseB1 VAL 18 H -0.09 0.67 0.05 -0.55 8.24 8.32 3hseB1 VAL 18 HA -0.19 0.02 0.46 -0.75 4.13 3.67 3hseB1 VAL 18 HB -0.55 0.06 0.19 -0.04 2.12 1.78 3hseB1 VAL 18 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 3hseB1 VAL 18 HG23 -0.02 0.02 0.09 -0.04 0.95 1.00 3hseB1 SER 19 H -0.25 0.54 0.04 -0.55 8.46 8.24 3hseB1 SER 19 HA -0.19 -0.00 0.36 -0.75 4.49 3.90 3hseB1 SER 19 HB2 -0.24 -0.05 0.06 -0.04 3.95 3.68 3hseB1 SER 19 HB3 -0.25 0.03 0.17 -0.04 3.93 3.84 3hseB1 SER 20 H -0.11 0.51 -0.24 -0.55 8.46 8.08 3hseB1 SER 20 HA -0.07 0.00 0.56 -0.75 4.49 4.23 3hseB1 SER 20 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.92 3hseB1 SER 20 HB3 0.01 0.07 0.14 -0.04 3.93 4.11 3hseB1 LYS 21 H -0.22 0.36 -0.35 -0.55 8.42 7.66 3hseB1 LYS 21 HA -0.24 -0.03 0.53 -0.75 4.32 3.83 3hseB1 LYS 21 HB2 -0.60 0.51 0.26 -0.04 1.87 2.00 3hseB1 LYS 21 HB3 -0.23 0.02 0.22 -0.04 1.79 1.77 3hseB1 LYS 21 HG2 -0.36 -0.04 -0.00 -0.04 1.46 1.01 3hseB1 LYS 21 HG3 -0.16 -0.06 -0.00 -0.04 1.46 1.20 3hseB1 LYS 21 HD2 -0.24 -0.04 0.12 -0.04 1.69 1.49 3hseB1 LYS 21 HD3 -0.65 0.04 0.04 -0.04 1.68 1.06 3hseB1 LYS 21 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3hseB1 LYS 21 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 3hseB1 GLU 22 H -0.10 0.63 -0.07 -0.55 8.60 8.51 3hseB1 GLU 22 HA -0.02 0.04 0.59 -0.75 4.29 4.16 3hseB1 GLU 22 HB2 0.03 0.15 0.08 -0.04 2.09 2.31 3hseB1 GLU 22 HB3 0.18 -0.03 0.06 -0.04 1.99 2.16 3hseB1 GLU 22 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3hseB1 GLU 22 HG3 -0.03 0.05 0.00 -0.04 2.34 2.32 3hseB1 ILE 23 H -0.06 0.27 -0.31 -0.55 8.25 7.60 3hseB1 ILE 23 HA 0.14 0.09 0.56 -0.75 4.18 4.22 3hseB1 ILE 23 HB -0.04 0.05 0.24 -0.04 1.89 2.10 3hseB1 ILE 23 HG12 -0.13 -0.03 0.01 -0.04 1.49 1.30 3hseB1 ILE 23 HG13 -0.21 0.27 0.09 -0.04 1.21 1.32 3hseB1 ILE 23 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 3hseB1 ILE 23 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 3hseB1 ILE 24 H -0.16 0.57 -0.05 -0.55 8.25 8.06 3hseB1 ILE 24 HA -0.40 -0.01 0.38 -0.75 4.18 3.40 3hseB1 ILE 24 HB -0.20 0.18 0.13 -0.04 1.89 1.95 3hseB1 ILE 24 HG12 -1.32 -0.09 0.05 -0.04 1.49 0.08 3hseB1 ILE 24 HG13 -0.37 0.29 0.19 -0.04 1.21 1.28 3hseB1 ILE 24 HG23 -0.22 -0.04 -0.01 -0.04 0.93 0.62 3hseB1 ILE 24 HD13 -0.17 -0.02 0.02 -0.04 0.88 0.67 3hseB1 LYS 25 H -0.07 0.24 -0.50 -0.55 8.42 7.53 3hseB1 LYS 25 HA -0.05 0.01 0.35 -0.75 4.32 3.87 3hseB1 LYS 25 HB2 -0.05 0.16 0.18 -0.04 1.87 2.12 3hseB1 LYS 25 HB3 -0.04 0.13 0.11 -0.04 1.79 1.95 3hseB1 LYS 25 HG2 -0.07 -0.01 -0.11 -0.04 1.46 1.23 3hseB1 LYS 25 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 3hseB1 LYS 25 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 3hseB1 LYS 25 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 3hseB1 LYS 25 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 3hseB1 LYS 25 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 3hseB1 LYS 26 H -0.05 0.47 -0.15 -0.55 8.42 8.13 3hseB1 LYS 26 HA -0.23 0.02 0.46 -0.75 4.32 3.82 3hseB1 LYS 26 HB2 -0.15 0.10 0.18 -0.04 1.87 1.95 3hseB1 LYS 26 HB3 -0.21 -0.06 0.05 -0.04 1.79 1.52 3hseB1 LYS 26 HG2 -0.24 -0.07 0.06 -0.04 1.46 1.17 3hseB1 LYS 26 HG3 -0.13 0.20 0.15 -0.04 1.46 1.63 3hseB1 LYS 26 HD2 -0.66 0.06 0.04 -0.04 1.69 1.08 3hseB1 LYS 26 HD3 -0.41 -0.05 0.05 -0.04 1.68 1.23 3hseB1 LYS 26 HE2 -0.39 -0.07 0.03 -0.04 2.99 2.52 3hseB1 LYS 26 HE3 -0.59 -0.01 0.00 -0.04 2.99 2.35 3hseB1 TYR 27 H 0.00 0.57 -0.13 -0.55 8.29 8.18 3hseB1 TYR 27 HA 0.04 0.00 0.41 -0.75 4.56 4.26 3hseB1 TYR 27 HB2 -0.08 0.09 0.21 -0.04 3.06 3.24 3hseB1 TYR 27 HB3 0.10 -0.09 -0.01 -0.04 2.98 2.94 3hseB1 TYR 27 HD2 -0.24 0.04 -0.11 -0.04 7.15 6.80 3hseB1 TYR 27 HE2 -0.12 -0.00 -0.11 -0.04 6.85 6.58 3hseB1 THR 28 H 0.07 0.79 -0.09 -0.55 8.28 8.50 3hseB1 THR 28 HA 0.09 -0.09 0.27 -0.75 4.39 3.91 3hseB1 THR 28 HB -0.02 0.24 0.13 -0.04 4.32 4.63 3hseB1 THR 28 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 3hseB1 ASN 29 H -0.13 0.37 -0.46 -0.55 8.53 7.77 3hseB1 ASN 29 HA -0.08 0.05 0.62 -0.75 4.76 4.60 3hseB1 ASN 29 HB2 -0.48 0.07 0.20 -0.04 2.88 2.62 3hseB1 ASN 29 HB3 -0.24 -0.06 0.05 -0.04 2.79 2.50 3hseB1 ASN 29 HD21 -0.16 -0.05 -0.06 -0.04 7.03 6.71 3hseB1 ASN 29 HD22 -0.32 -0.02 0.08 -0.04 7.74 7.44 3hseB1 TYR 30 H -0.30 0.44 0.15 -0.55 8.29 8.03 3hseB1 TYR 30 HA 0.00 -0.00 0.46 -0.75 4.56 4.27 3hseB1 TYR 30 HB2 -0.08 0.11 0.24 -0.04 3.06 3.29 3hseB1 TYR 30 HB3 -0.02 -0.04 0.08 -0.04 2.98 2.96 3hseB1 TYR 30 HD2 -0.15 -0.00 0.03 -0.04 7.15 6.98 3hseB1 TYR 30 HE2 -0.16 -0.02 -0.06 -0.04 6.85 6.57 3hseB1 LEU 31 H 0.13 0.69 -0.16 -0.55 8.37 8.48 3hseB1 LEU 31 HA 0.23 0.01 0.22 -0.75 4.35 4.06 3hseB1 LEU 31 HB2 0.11 0.10 -0.14 -0.04 1.64 1.68 3hseB1 LEU 31 HB3 0.13 -0.10 -0.07 -0.04 1.64 1.56 3hseB1 LEU 31 HG 0.07 0.16 -0.07 -0.04 1.64 1.77 3hseB1 LEU 31 HD13 0.08 -0.03 -0.34 -0.04 0.93 0.60 3hseB1 LEU 31 HD23 -0.15 -0.01 -0.11 -0.04 0.89 0.58 3hseB1 LYS 32 H 0.09 0.55 -0.79 -0.55 8.42 7.71 3hseB1 LYS 32 HA 0.07 0.01 0.53 -0.75 4.32 4.17 3hseB1 LYS 32 HB2 0.03 0.07 0.18 -0.04 1.87 2.11 3hseB1 LYS 32 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 3hseB1 LYS 32 HG2 0.02 -0.08 0.12 -0.04 1.46 1.48 3hseB1 LYS 32 HG3 0.01 0.26 0.31 -0.04 1.46 2.00 3hseB1 LYS 32 HD2 -0.03 0.01 0.11 -0.04 1.69 1.74 3hseB1 LYS 32 HD3 -0.01 -0.08 0.05 -0.04 1.68 1.61 3hseB1 LYS 32 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3hseB1 LYS 32 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 3hseB1 GLU 33 H 0.08 0.41 0.06 -0.55 8.60 8.60 3hseB1 GLU 33 HA -0.07 0.01 0.36 -0.75 4.29 3.84 3hseB1 GLU 33 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.14 3hseB1 GLU 33 HB3 0.03 0.15 0.12 -0.04 1.99 2.26 3hseB1 GLU 33 HG2 -1.05 0.01 -0.18 -0.04 2.34 1.08 3hseB1 GLU 33 HG3 -0.30 -0.02 0.08 -0.04 2.34 2.06 3hseB1 TYR 34 H 0.24 0.13 -0.95 -0.55 8.29 7.16 3hseB1 TYR 34 HA 0.13 0.20 0.85 -0.75 4.56 4.99 3hseB1 TYR 34 HB2 0.10 0.01 -0.10 -0.04 3.06 3.02 3hseB1 TYR 34 HB3 0.16 -0.00 0.00 -0.04 2.98 3.10 3hseB1 TYR 34 HD2 0.09 0.03 -0.11 -0.04 7.15 7.12 3hseB1 TYR 34 HE2 0.04 -0.00 -0.09 -0.04 6.85 6.75 3hseB1 ASP 35 H 0.13 0.47 0.01 -0.55 8.40 8.47 3hseB1 ASP 35 HA 0.09 -0.01 0.39 -0.75 4.63 4.35 3hseB1 ASP 35 HB2 0.11 0.16 0.23 -0.04 2.71 3.16 3hseB1 ASP 35 HB3 0.07 -0.10 0.17 -0.04 2.70 2.79 3hseB1 LEU 36 H 0.16 0.56 0.08 -0.55 8.37 8.62 3hseB1 LEU 36 HA 0.14 0.15 0.91 -0.75 4.35 4.80 3hseB1 LEU 36 HB2 0.17 0.03 -0.07 -0.04 1.64 1.72 3hseB1 LEU 36 HB3 0.13 -0.05 -0.13 -0.04 1.64 1.56 3hseB1 LEU 36 HG 0.28 0.24 -0.39 -0.04 1.64 1.74 3hseB1 LEU 36 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 3hseB1 LEU 36 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.86 3hseB1 THR 37 H 0.09 0.12 0.15 -0.55 8.28 8.09 3hseB1 THR 37 HA 0.10 0.24 0.70 -0.75 4.39 4.68 3hseB1 THR 37 HB 0.09 -0.03 0.12 -0.04 4.32 4.45 3hseB1 THR 37 HG23 0.06 0.06 -0.02 -0.04 1.22 1.29 3hseB1 TYR 38 H 0.21 0.25 0.13 -0.55 8.29 8.33 3hseB1 TYR 38 HA 0.02 0.11 0.34 -0.75 4.56 4.28 3hseB1 TYR 38 HB2 0.02 0.09 0.13 -0.04 3.06 3.26 3hseB1 TYR 38 HB3 0.01 -0.03 0.15 -0.04 2.98 3.07 3hseB1 TYR 38 HD2 -0.21 -0.02 -0.05 -0.04 7.15 6.83 3hseB1 TYR 38 HE2 -0.36 0.04 -0.06 -0.04 6.85 6.43 3hseB1 THR 39 H 0.11 0.08 -0.20 -0.55 8.28 7.73 3hseB1 THR 39 HA -0.23 0.13 0.36 -0.75 4.39 3.90 3hseB1 THR 39 HB 0.03 -0.05 0.00 -0.04 4.32 4.27 3hseB1 THR 39 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.11 3hseB1 GLY 40 H 0.03 -0.03 -0.32 -0.55 8.43 7.57 3hseB1 GLY 40 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 3hseB1 GLY 40 HA3 0.05 -0.00 0.30 -0.51 4.01 3.84 3hseB1 TYR 41 H 0.08 0.57 -0.21 -0.55 8.29 8.18 3hseB1 TYR 41 HA -0.11 0.02 0.32 -0.75 4.56 4.04 3hseB1 TYR 41 HB2 -0.05 -0.02 -0.01 -0.04 3.06 2.95 3hseB1 TYR 41 HB3 -0.24 0.22 0.18 -0.04 2.98 3.09 3hseB1 TYR 41 HD2 -0.27 0.01 -0.07 -0.04 7.15 6.78 3hseB1 TYR 41 HE2 -0.07 -0.01 -0.10 -0.04 6.85 6.63 3hseB1 ILE 42 H -0.26 0.55 -0.09 -0.55 8.25 7.90 3hseB1 ILE 42 HA -0.37 -0.01 0.29 -0.75 4.18 3.34 3hseB1 ILE 42 HB -0.26 0.11 0.13 -0.04 1.89 1.83 3hseB1 ILE 42 HG12 -0.89 0.21 0.07 -0.04 1.49 0.84 3hseB1 ILE 42 HG13 -0.68 -0.04 -0.03 -0.04 1.21 0.42 3hseB1 ILE 42 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.61 3hseB1 ILE 42 HD13 -0.28 -0.01 -0.03 -0.04 0.88 0.51 3hseB1 VAL 43 H -0.13 0.52 -0.21 -0.55 8.24 7.86 3hseB1 VAL 43 HA -0.08 -0.01 0.34 -0.75 4.13 3.63 3hseB1 VAL 43 HB -0.05 0.18 0.12 -0.04 2.12 2.32 3hseB1 VAL 43 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 3hseB1 VAL 43 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.85 3hseB1 LEU 44 H -0.15 0.55 -0.17 -0.55 8.37 8.06 3hseB1 LEU 44 HA -0.10 -0.03 0.36 -0.75 4.35 3.82 3hseB1 LEU 44 HB2 -0.26 0.22 0.21 -0.04 1.64 1.77 3hseB1 LEU 44 HB3 -0.20 -0.04 -0.06 -0.04 1.64 1.30 3hseB1 LEU 44 HG -0.07 0.09 0.02 -0.04 1.64 1.64 3hseB1 LEU 44 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.59 3hseB1 LEU 44 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 3hseB1 MET 45 H -0.40 0.58 -0.03 -0.55 8.47 8.08 3hseB1 MET 45 HA -0.20 -0.01 0.31 -0.75 4.52 3.86 3hseB1 MET 45 HB2 -0.33 0.12 0.03 -0.04 2.15 1.94 3hseB1 MET 45 HB3 -0.22 -0.04 -0.00 -0.04 2.03 1.73 3hseB1 MET 45 HG2 -1.05 0.22 -0.04 -0.04 2.63 1.72 3hseB1 MET 45 HG3 -0.86 -0.05 -0.09 -0.04 2.56 1.51 3hseB1 MET 45 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 3hseB1 ALA 46 H -0.14 0.44 -0.54 -0.55 8.40 7.61 3hseB1 ALA 46 HA -0.06 0.05 0.55 -0.75 4.34 4.12 3hseB1 ALA 46 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 3hseB1 ILE 47 H -0.07 0.83 0.18 -0.55 8.25 8.64 3hseB1 ILE 47 HA -0.03 -0.14 0.38 -0.75 4.18 3.63 3hseB1 ILE 47 HB -0.05 0.18 0.17 -0.04 1.89 2.15 3hseB1 ILE 47 HG12 -0.05 0.55 0.09 -0.04 1.49 2.04 3hseB1 ILE 47 HG13 -0.03 -0.06 -0.11 -0.04 1.21 0.97 3hseB1 ILE 47 HG23 -0.02 -0.04 -0.02 -0.04 0.93 0.81 3hseB1 ILE 47 HD13 -0.02 -0.06 -0.01 -0.04 0.88 0.75 3hseB1 GLU 48 H -0.07 0.49 -0.51 -0.55 8.60 7.96 3hseB1 GLU 48 HA -0.04 0.02 0.16 -0.75 4.29 3.68 3hseB1 GLU 48 HB2 -0.05 -0.04 -0.01 -0.04 2.09 1.95 3hseB1 GLU 48 HB3 -0.07 -0.03 -0.05 -0.04 1.99 1.81 3hseB1 GLU 48 HG2 -0.12 -0.10 -0.17 -0.04 2.34 1.91 3hseB1 GLU 48 HG3 -0.09 0.18 -0.05 -0.04 2.34 2.34 3hseB1 ASN 49 H -0.05 0.36 -0.25 -0.55 8.53 8.05 3hseB1 ASN 49 HA -0.03 0.07 0.64 -0.75 4.76 4.69 3hseB1 ASN 49 HB2 -0.04 0.13 0.20 -0.04 2.88 3.14 3hseB1 ASN 49 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 3hseB1 ASN 49 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 3hseB1 ASN 49 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 3hseB1 ASP 50 H -0.03 0.25 -0.21 -0.55 8.40 7.86 3hseB1 ASP 50 HA -0.02 0.15 0.84 -0.75 4.63 4.86 3hseB1 ASP 50 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 3hseB1 ASP 50 HB3 -0.02 -0.05 -0.16 -0.04 2.70 2.43 3hseB1 GLU 51 H -0.02 0.36 0.17 -0.55 8.60 8.56 3hseB1 GLU 51 HA -0.01 -0.06 0.46 -0.75 4.29 3.93 3hseB1 GLU 51 HB2 -0.01 0.28 0.06 -0.04 2.09 2.39 3hseB1 GLU 51 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.87 3hseB1 GLU 51 HG2 -0.02 0.09 -0.31 -0.04 2.34 2.07 3hseB1 GLU 51 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 3hseB1 LYS 52 H -0.01 0.07 0.14 -0.55 8.42 8.06 3hseB1 LYS 52 HA -0.01 -0.02 0.29 -0.75 4.32 3.83 3hseB1 LYS 52 HB2 -0.01 0.51 0.26 -0.04 1.87 2.60 3hseB1 LYS 52 HB3 -0.01 -0.09 0.21 -0.04 1.79 1.86 3hseB1 LYS 52 HG2 -0.00 -0.05 -0.04 -0.04 1.46 1.33 3hseB1 LYS 52 HG3 -0.00 -0.04 -0.34 -0.04 1.46 1.04 3hseB1 LYS 52 HD2 -0.00 0.10 -0.04 -0.04 1.69 1.70 3hseB1 LYS 52 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.57 3hseB1 LYS 52 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3hseB1 LYS 52 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 3hseB1 LEU 53 H -0.01 0.07 0.02 -0.55 8.37 7.91 3hseB1 LEU 53 HA -0.01 0.19 0.87 -0.75 4.35 4.64 3hseB1 LEU 53 HB2 -0.02 -0.03 -0.05 -0.04 1.64 1.50 3hseB1 LEU 53 HB3 -0.02 -0.07 -0.12 -0.04 1.64 1.39 3hseB1 LEU 53 HG -0.01 0.06 -0.45 -0.04 1.64 1.20 3hseB1 LEU 53 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.72 3hseB1 LEU 53 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 3hseB1 ASN 54 H -0.01 0.18 0.16 -0.55 8.53 8.30 3hseB1 ASN 54 HA -0.01 0.15 0.44 -0.75 4.76 4.58 3hseB1 ASN 54 HB2 -0.01 -0.10 0.12 -0.04 2.88 2.85 3hseB1 ASN 54 HB3 -0.01 0.17 0.16 -0.04 2.79 3.07 3hseB1 ASN 54 HD21 -0.02 0.18 0.07 -0.04 7.03 7.21 3hseB1 ASN 54 HD22 -0.02 0.03 0.07 -0.04 7.74 7.78 3hseB1 ILE 55 H -0.01 0.24 0.18 -0.55 8.25 8.11 3hseB1 ILE 55 HA -0.01 0.13 0.39 -0.75 4.18 3.93 3hseB1 ILE 55 HB -0.01 0.01 0.07 -0.04 1.89 1.91 3hseB1 ILE 55 HG12 -0.01 0.06 0.03 -0.04 1.49 1.53 3hseB1 ILE 55 HG13 -0.01 -0.01 0.11 -0.04 1.21 1.26 3hseB1 ILE 55 HG23 -0.01 0.01 0.06 -0.04 0.93 0.95 3hseB1 ILE 55 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 3hseB1 LYS 56 H -0.02 -0.15 -1.13 -0.55 8.42 6.57 3hseB1 LYS 56 HA -0.03 0.17 0.57 -0.75 4.32 4.28 3hseB1 LYS 56 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 3hseB1 LYS 56 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.77 3hseB1 LYS 56 HG2 -0.04 0.04 -0.10 -0.04 1.46 1.32 3hseB1 LYS 56 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 3hseB1 LYS 56 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 3hseB1 LYS 56 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 3hseB1 LYS 56 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3hseB1 LYS 56 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.85 3hseB1 LYS 57 H -0.03 0.07 0.03 -0.55 8.42 7.94 3hseB1 LYS 57 HA -0.04 0.11 0.36 -0.75 4.32 3.99 3hseB1 LYS 57 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 3hseB1 LYS 57 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 3hseB1 LYS 57 HG2 -0.02 0.04 -0.12 -0.04 1.46 1.32 3hseB1 LYS 57 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 3hseB1 LYS 57 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 3hseB1 LYS 57 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3hseB1 LYS 57 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 3hseB1 LYS 57 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3hseB1 LEU 58 H -0.03 0.33 -0.55 -0.55 8.37 7.58 3hseB1 LEU 58 HA -0.02 0.17 0.53 -0.75 4.35 4.27 3hseB1 LEU 58 HB2 -0.02 0.05 -0.12 -0.04 1.64 1.51 3hseB1 LEU 58 HB3 -0.02 -0.11 -0.02 -0.04 1.64 1.46 3hseB1 LEU 58 HG -0.02 -0.01 -0.27 -0.04 1.64 1.30 3hseB1 LEU 58 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 3hseB1 LEU 58 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 3hseB1 GLY 59 H -0.02 0.26 -0.25 -0.55 8.43 7.87 3hseB1 GLY 59 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 3hseB1 GLY 59 HA3 -0.02 0.18 0.37 -0.51 4.01 4.02 3hseB1 GLU 60 H -0.07 0.42 -0.56 -0.55 8.60 7.84 3hseB1 GLU 60 HA -0.20 0.05 0.60 -0.75 4.29 3.99 3hseB1 GLU 60 HB2 -0.10 0.07 0.05 -0.04 2.09 2.07 3hseB1 GLU 60 HB3 -0.19 -0.01 -0.03 -0.04 1.99 1.72 3hseB1 GLU 60 HG2 -0.11 -0.05 -0.02 -0.04 2.34 2.12 3hseB1 GLU 60 HG3 -0.08 0.09 0.04 -0.04 2.34 2.35 3hseB1 ARG 61 H -0.07 0.26 -0.23 -0.55 8.46 7.87 3hseB1 ARG 61 HA -0.05 0.04 0.39 -0.75 4.34 3.97 3hseB1 ARG 61 HB2 -0.03 0.25 0.25 -0.04 1.90 2.33 3hseB1 ARG 61 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 3hseB1 ARG 61 HG2 0.06 -0.00 0.15 -0.04 1.67 1.84 3hseB1 ARG 61 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 3hseB1 ARG 61 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3hseB1 ARG 61 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.10 3hseB1 VAL 62 H 0.01 0.32 -0.58 -0.55 8.24 7.44 3hseB1 VAL 62 HA 0.18 0.21 0.82 -0.75 4.13 4.59 3hseB1 VAL 62 HB 0.04 -0.06 -0.00 -0.04 2.12 2.05 3hseB1 VAL 62 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3hseB1 VAL 62 HG23 0.01 0.12 -0.21 -0.04 0.95 0.83 3hseB1 PHE 63 H -0.03 0.39 -0.41 -0.55 8.34 7.73 3hseB1 PHE 63 HA -0.01 0.02 0.36 -0.75 4.62 4.24 3hseB1 PHE 63 HB2 0.00 0.11 -0.13 -0.04 3.15 3.09 3hseB1 PHE 63 HB3 0.00 -0.09 0.15 -0.04 3.06 3.08 3hseB1 PHE 63 HD2 -0.01 -0.09 -0.27 -0.04 7.28 6.88 3hseB1 PHE 63 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 3hseB1 PHE 63 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 3hseB1 LEU 64 H 0.02 0.85 0.12 -0.55 8.37 8.81 3hseB1 LEU 64 HA 0.06 0.13 0.92 -0.75 4.35 4.70 3hseB1 LEU 64 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.53 3hseB1 LEU 64 HB3 0.02 -0.13 -0.05 -0.04 1.64 1.44 3hseB1 LEU 64 HG 0.07 0.38 -0.54 -0.04 1.64 1.50 3hseB1 LEU 64 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 3hseB1 LEU 64 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 3hseB1 ASP 65 H 0.03 0.14 0.16 -0.55 8.40 8.18 3hseB1 ASP 65 HA -0.00 0.18 0.58 -0.75 4.63 4.63 3hseB1 ASP 65 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3hseB1 ASP 65 HB3 0.01 0.14 0.13 -0.04 2.70 2.94 3hseB1 SER 66 H -0.01 0.23 0.18 -0.55 8.46 8.32 3hseB1 SER 66 HA -0.00 0.07 0.34 -0.75 4.49 4.14 3hseB1 SER 66 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 3hseB1 SER 66 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 3hseB1 GLY 67 H 0.01 -0.04 -0.77 -0.55 8.43 7.08 3hseB1 GLY 67 HA2 0.01 0.11 0.46 -0.51 4.01 4.07 3hseB1 GLY 67 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 3hseB1 THR 68 H 0.01 0.25 0.06 -0.55 8.28 8.06 3hseB1 THR 68 HA 0.02 0.16 0.63 -0.75 4.39 4.44 3hseB1 THR 68 HB 0.02 0.02 0.04 -0.04 4.32 4.35 3hseB1 THR 68 HG23 0.02 -0.00 0.03 -0.04 1.22 1.24 3hseB1 LEU 69 H 0.01 0.37 -0.15 -0.55 8.37 8.06 3hseB1 LEU 69 HA 0.01 0.07 0.33 -0.75 4.35 4.01 3hseB1 LEU 69 HB2 0.01 0.08 -0.11 -0.04 1.64 1.57 3hseB1 LEU 69 HB3 0.00 0.01 -0.08 -0.04 1.64 1.52 3hseB1 LEU 69 HG 0.00 0.05 -0.09 -0.04 1.64 1.56 3hseB1 LEU 69 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3hseB1 LEU 69 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 3hseB1 THR 70 H 0.01 0.34 -0.25 -0.55 8.28 7.83 3hseB1 THR 70 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 3hseB1 THR 70 HB 0.01 0.12 0.12 -0.04 4.32 4.53 3hseB1 THR 70 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 3hseB1 PRO 71 HA 0.01 0.03 0.43 -0.51 4.44 4.40 3hseB1 PRO 71 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 3hseB1 PRO 71 HB3 0.01 0.00 0.08 -0.04 2.02 2.08 3hseB1 PRO 71 HG2 0.01 0.09 0.13 -0.04 2.03 2.22 3hseB1 PRO 71 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 3hseB1 PRO 71 HD2 0.01 0.12 -0.35 -0.04 3.68 3.42 3hseB1 PRO 71 HD3 0.01 0.10 0.08 -0.04 3.65 3.79 3hseB1 LEU 72 H 0.01 0.40 -0.33 -0.55 8.37 7.91 3hseB1 LEU 72 HA 0.02 0.02 0.49 -0.75 4.35 4.14 3hseB1 LEU 72 HB2 0.02 0.16 0.10 -0.04 1.64 1.88 3hseB1 LEU 72 HB3 0.01 0.06 -0.04 -0.04 1.64 1.64 3hseB1 LEU 72 HG 0.03 -0.02 -0.01 -0.04 1.64 1.59 3hseB1 LEU 72 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.68 3hseB1 LEU 72 HD23 0.04 -0.02 0.08 -0.04 0.89 0.94 3hseB1 LEU 73 H 0.01 0.64 -0.10 -0.55 8.37 8.37 3hseB1 LEU 73 HA 0.02 0.02 0.42 -0.75 4.35 4.05 3hseB1 LEU 73 HB2 0.01 0.13 0.21 -0.04 1.64 1.96 3hseB1 LEU 73 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 3hseB1 LEU 73 HG 0.00 0.05 -0.03 -0.04 1.64 1.62 3hseB1 LEU 73 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 3hseB1 LEU 73 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 3hseB1 LYS 74 H 0.01 0.60 -0.06 -0.55 8.42 8.42 3hseB1 LYS 74 HA 0.01 0.00 0.34 -0.75 4.32 3.92 3hseB1 LYS 74 HB2 0.01 0.13 0.19 -0.04 1.87 2.16 3hseB1 LYS 74 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 3hseB1 LYS 74 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3hseB1 LYS 74 HG3 0.01 0.10 0.02 -0.04 1.46 1.55 3hseB1 LYS 74 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 3hseB1 LYS 74 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3hseB1 LYS 74 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3hseB1 LYS 74 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3hseB1 LYS 75 H 0.02 0.55 -0.17 -0.55 8.42 8.26 3hseB1 LYS 75 HA 0.01 -0.00 0.44 -0.75 4.32 4.02 3hseB1 LYS 75 HB2 0.02 0.13 0.20 -0.04 1.87 2.19 3hseB1 LYS 75 HB3 0.04 0.05 0.19 -0.04 1.79 2.02 3hseB1 LYS 75 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.44 3hseB1 LYS 75 HG3 0.02 -0.02 0.05 -0.04 1.46 1.48 3hseB1 LYS 75 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 3hseB1 LYS 75 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 3hseB1 LYS 75 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3hseB1 LYS 75 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 3hseB1 LEU 76 H 0.04 0.71 -0.02 -0.55 8.37 8.56 3hseB1 LEU 76 HA 0.10 0.02 0.37 -0.75 4.35 4.09 3hseB1 LEU 76 HB2 0.05 0.14 0.14 -0.04 1.64 1.93 3hseB1 LEU 76 HB3 0.11 -0.08 -0.01 -0.04 1.64 1.61 3hseB1 LEU 76 HG 0.07 -0.01 0.09 -0.04 1.64 1.75 3hseB1 LEU 76 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 3hseB1 LEU 76 HD23 0.18 -0.01 -0.00 -0.04 0.89 1.02 3hseB1 GLU 77 H 0.02 0.30 -0.87 -0.55 8.60 7.51 3hseB1 GLU 77 HA 0.02 0.62 0.86 -0.75 4.29 5.04 3hseB1 GLU 77 HB2 0.01 0.20 0.23 -0.04 2.09 2.48 3hseB1 GLU 77 HB3 0.01 -0.17 0.11 -0.04 1.99 1.89 3hseB1 GLU 77 HG2 0.02 -0.10 -0.66 -0.04 2.34 1.56 3hseB1 GLU 77 HG3 0.02 0.74 -0.06 -0.04 2.34 2.99 3hseB1 LYS 78 H -0.01 0.47 0.22 -0.55 8.42 8.56 3hseB1 LYS 78 HA -0.02 0.00 0.50 -0.75 4.32 4.05 3hseB1 LYS 78 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.93 3hseB1 LYS 78 HB3 -0.01 0.08 0.22 -0.04 1.79 2.02 3hseB1 LYS 78 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.23 3hseB1 LYS 78 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.44 3hseB1 LYS 78 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3hseB1 LYS 78 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 3hseB1 LYS 78 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3hseB1 LYS 78 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 3hseB1 LYS 79 H -0.05 0.54 -0.13 -0.55 8.42 8.23 3hseB1 LYS 79 HA -0.18 0.00 0.30 -0.75 4.32 3.69 3hseB1 LYS 79 HB2 -0.12 0.13 0.01 -0.04 1.87 1.85 3hseB1 LYS 79 HB3 -0.46 0.02 0.04 -0.04 1.79 1.35 3hseB1 LYS 79 HG2 -0.01 0.19 0.03 -0.04 1.46 1.64 3hseB1 LYS 79 HG3 0.08 -0.13 -0.07 -0.04 1.46 1.30 3hseB1 LYS 79 HD2 0.06 0.13 0.06 -0.04 1.69 1.90 3hseB1 LYS 79 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.59 3hseB1 LYS 79 HE2 0.03 -0.11 -0.00 -0.04 2.99 2.87 3hseB1 LYS 79 HE3 0.09 -0.09 0.04 -0.04 2.99 2.99 3hseB1 ASP 80 H -0.09 0.21 -1.24 -0.55 8.40 6.72 3hseB1 ASP 80 HA -0.04 0.14 0.33 -0.75 4.63 4.31 3hseB1 ASP 80 HB2 -0.08 0.12 -0.11 -0.04 2.71 2.59 3hseB1 ASP 80 HB3 -0.13 0.08 0.23 -0.04 2.70 2.84 3hseB1 TYR 81 H 0.05 0.45 0.15 -0.55 8.29 8.38 3hseB1 TYR 81 HA 0.02 0.02 0.79 -0.75 4.56 4.64 3hseB1 TYR 81 HB2 0.02 0.09 0.04 -0.04 3.06 3.17 3hseB1 TYR 81 HB3 0.01 -0.08 0.00 -0.04 2.98 2.87 3hseB1 TYR 81 HD2 0.04 -0.06 -0.05 -0.04 7.15 7.04 3hseB1 TYR 81 HE2 0.11 0.03 -0.07 -0.04 6.85 6.88 3hseB1 VAL 82 H 0.09 0.33 0.17 -0.55 8.24 8.28 3hseB1 VAL 82 HA 0.05 0.20 -0.53 -0.75 4.13 3.08 3hseB1 VAL 82 HB 0.05 -0.01 -0.27 -0.04 2.12 1.84 3hseB1 VAL 82 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 3hseB1 VAL 82 HG23 0.05 -0.00 -0.31 -0.04 0.95 0.65 3hseB1 VAL 83 H 0.02 0.26 0.45 -0.55 8.24 8.42 3hseB1 VAL 83 HA 0.01 0.18 0.42 -0.75 4.13 3.99 3hseB1 VAL 83 HB 0.01 -0.02 0.05 -0.04 2.12 2.11 3hseB1 VAL 83 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 3hseB1 VAL 83 HG23 0.01 0.03 -0.15 -0.04 0.95 0.79 3hseB1 THR 99 HA 0.03 -0.04 0.12 -0.75 4.39 3.75 3hseB1 THR 99 HB 0.05 -0.13 0.06 -0.04 4.32 4.26 3hseB1 THR 99 HG23 0.04 0.00 -0.47 -0.04 1.22 0.75 3hseB1 GLU 100 H 0.03 0.14 0.11 -0.55 8.60 8.33 3hseB1 GLU 100 HA 0.03 0.13 0.47 -0.75 4.29 4.16 3hseB1 GLU 100 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 3hseB1 GLU 100 HB3 0.02 0.03 0.04 -0.04 1.99 2.05 3hseB1 GLU 100 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3hseB1 GLU 100 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 3hseB1 GLN 101 H 0.06 0.11 -0.08 -0.55 8.47 8.02 3hseB1 GLN 101 HA 0.07 0.08 0.51 -0.75 4.36 4.26 3hseB1 GLN 101 HB2 0.13 0.05 0.03 -0.04 2.15 2.31 3hseB1 GLN 101 HB3 0.06 -0.03 0.09 -0.04 2.02 2.11 3hseB1 GLN 101 HG2 0.06 -0.17 0.12 -0.04 2.40 2.37 3hseB1 GLN 101 HG3 0.14 0.09 0.10 -0.04 2.39 2.68 3hseB1 GLN 101 HE21 -0.06 0.02 0.05 -0.04 6.97 6.93 3hseB1 GLN 101 HE22 0.12 -0.06 -0.05 -0.04 7.69 7.66 3hseB1 GLY 102 H 0.13 0.07 -0.35 -0.55 8.43 7.74 3hseB1 GLY 102 HA2 0.12 0.02 0.40 -0.51 4.01 4.04 3hseB1 GLY 102 HA3 0.11 0.29 0.37 -0.51 4.01 4.27 3hseB1 LYS 103 H 0.03 0.59 -0.08 -0.55 8.42 8.42 3hseB1 LYS 103 HA -0.01 0.00 0.30 -0.75 4.32 3.86 3hseB1 LYS 103 HB2 0.02 0.08 0.05 -0.04 1.87 1.98 3hseB1 LYS 103 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 3hseB1 LYS 103 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 3hseB1 LYS 103 HG3 0.01 0.25 0.09 -0.04 1.46 1.77 3hseB1 LYS 103 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3hseB1 LYS 103 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3hseB1 LYS 103 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 3hseB1 LYS 103 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 3hseB1 ALA 104 H 0.04 0.26 -1.09 -0.55 8.40 7.06 3hseB1 ALA 104 HA 0.03 0.02 0.53 -0.75 4.34 4.16 3hseB1 ALA 104 HB3 0.05 0.09 0.16 -0.04 1.41 1.67 3hseB1 ILE 105 H 0.02 0.55 0.03 -0.55 8.25 8.30 3hseB1 ILE 105 HA 0.05 0.10 0.72 -0.75 4.18 4.29 3hseB1 ILE 105 HB -0.03 -0.12 0.15 -0.04 1.89 1.85 3hseB1 ILE 105 HG12 0.00 0.21 0.21 -0.04 1.49 1.88 3hseB1 ILE 105 HG13 -0.16 0.04 -0.05 -0.04 1.21 1.00 3hseB1 ILE 105 HG23 0.22 0.01 -0.01 -0.04 0.93 1.12 3hseB1 ILE 105 HD13 -0.33 -0.03 -0.02 -0.04 0.88 0.46 3hseB1 LYS 106 H -0.02 0.34 -0.57 -0.55 8.42 7.62 3hseB1 LYS 106 HA -0.07 0.03 0.33 -0.75 4.32 3.86 3hseB1 LYS 106 HB2 -0.04 0.05 0.05 -0.04 1.87 1.90 3hseB1 LYS 106 HB3 -0.02 0.09 0.04 -0.04 1.79 1.87 3hseB1 LYS 106 HG2 -0.02 -0.07 -0.24 -0.04 1.46 1.09 3hseB1 LYS 106 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.35 3hseB1 LYS 106 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.66 3hseB1 LYS 106 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 3hseB1 LYS 106 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 3hseB1 LYS 106 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.86 3hseB1 SER 107 H -0.00 0.25 -0.27 -0.55 8.46 7.89 3hseB1 SER 107 HA 0.00 0.06 0.47 -0.75 4.49 4.27 3hseB1 SER 107 HB2 0.01 0.04 0.09 -0.04 3.95 4.04 3hseB1 SER 107 HB3 0.02 0.10 0.12 -0.04 3.93 4.12 3hseB1 PRO 108 HA 0.03 0.03 0.47 -0.51 4.44 4.46 3hseB1 PRO 108 HB2 0.20 0.04 -0.02 -0.04 2.28 2.46 3hseB1 PRO 108 HB3 0.10 0.01 0.09 -0.04 2.02 2.17 3hseB1 PRO 108 HG2 0.03 0.24 0.15 -0.04 2.03 2.40 3hseB1 PRO 108 HG3 0.13 0.06 0.09 -0.04 2.03 2.26 3hseB1 PRO 108 HD2 0.02 -0.11 -0.10 -0.04 3.68 3.44 3hseB1 PRO 108 HD3 0.04 0.14 0.13 -0.04 3.65 3.92 3hseB1 LEU 109 H -0.06 0.64 -0.32 -0.55 8.37 8.09 3hseB1 LEU 109 HA -0.10 0.03 0.44 -0.75 4.35 3.96 3hseB1 LEU 109 HB2 -0.07 0.11 0.08 -0.04 1.64 1.73 3hseB1 LEU 109 HB3 0.12 -0.07 -0.08 -0.04 1.64 1.57 3hseB1 LEU 109 HG -0.32 0.21 0.01 -0.04 1.64 1.50 3hseB1 LEU 109 HD13 -0.25 -0.01 -0.10 -0.04 0.93 0.52 3hseB1 LEU 109 HD23 -0.70 -0.03 -0.09 -0.04 0.89 0.04 3hseB1 ALA 110 H 0.02 0.55 -0.13 -0.55 8.40 8.29 3hseB1 ALA 110 HA 0.12 0.00 0.42 -0.75 4.34 4.12 3hseB1 ALA 110 HB3 0.03 0.05 0.15 -0.04 1.41 1.59 3hseB1 GLU 111 H 0.02 0.57 -0.29 -0.55 8.60 8.36 3hseB1 GLU 111 HA 0.00 -0.04 0.33 -0.75 4.29 3.83 3hseB1 GLU 111 HB2 -0.00 0.15 0.20 -0.04 2.09 2.39 3hseB1 GLU 111 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 3hseB1 GLU 111 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 3hseB1 GLU 111 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 3hseB1 ILE 112 H -0.02 0.45 -0.55 -0.55 8.25 7.59 3hseB1 ILE 112 HA -0.32 -0.03 0.41 -0.75 4.18 3.48 3hseB1 ILE 112 HB -0.09 0.25 0.11 -0.04 1.89 2.11 3hseB1 ILE 112 HG12 -0.12 -0.08 0.04 -0.04 1.49 1.28 3hseB1 ILE 112 HG13 -0.06 0.29 0.18 -0.04 1.21 1.58 3hseB1 ILE 112 HG23 -0.23 -0.04 -0.04 -0.04 0.93 0.58 3hseB1 ILE 112 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 3hseB1 SER 113 H 0.11 0.62 -0.18 -0.55 8.46 8.47 3hseB1 SER 113 HA 0.05 0.01 0.49 -0.75 4.49 4.29 3hseB1 SER 113 HB2 0.22 0.18 0.11 -0.04 3.95 4.42 3hseB1 SER 113 HB3 0.40 -0.06 0.04 -0.04 3.93 4.28 3hseB1 VAL 114 H 0.01 0.40 -0.30 -0.55 8.24 7.80 3hseB1 VAL 114 HA 0.11 0.06 0.52 -0.75 4.13 4.06 3hseB1 VAL 114 HB -0.02 0.16 0.16 -0.04 2.12 2.38 3hseB1 VAL 114 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 3hseB1 VAL 114 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 3hseB1 LYS 115 H -0.18 0.44 0.01 -0.55 8.42 8.13 3hseB1 LYS 115 HA -0.12 0.02 0.41 -0.75 4.32 3.87 3hseB1 LYS 115 HB2 -0.79 0.07 0.15 -0.04 1.87 1.26 3hseB1 LYS 115 HB3 -0.40 -0.02 0.05 -0.04 1.79 1.37 3hseB1 LYS 115 HG2 -0.26 0.23 0.08 -0.04 1.46 1.47 3hseB1 LYS 115 HG3 -0.48 -0.00 0.01 -0.04 1.46 0.95 3hseB1 LYS 115 HD2 -0.14 -0.01 0.02 -0.04 1.69 1.51 3hseB1 LYS 115 HD3 -0.11 -0.05 -0.02 -0.04 1.68 1.46 3hseB1 LYS 115 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 3hseB1 LYS 115 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.83 3hseB1 VAL 116 H -0.35 0.56 -0.09 -0.55 8.24 7.81 3hseB1 VAL 116 HA -0.16 0.02 0.33 -0.75 4.13 3.57 3hseB1 VAL 116 HB -0.82 0.07 0.10 -0.04 2.12 1.42 3hseB1 VAL 116 HG13 -0.65 -0.01 -0.11 -0.04 0.97 0.15 3hseB1 VAL 116 HG23 -0.85 0.06 0.00 -0.04 0.95 0.12 3hseB1 PHE 117 H -0.09 0.41 -0.30 -0.55 8.34 7.82 3hseB1 PHE 117 HA 0.31 0.13 0.64 -0.75 4.62 4.95 3hseB1 PHE 117 HB2 0.05 0.13 0.11 -0.04 3.15 3.40 3hseB1 PHE 117 HB3 0.07 -0.07 0.06 -0.04 3.06 3.08 3hseB1 PHE 117 HD2 0.06 0.14 0.04 -0.04 7.28 7.49 3hseB1 PHE 117 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.41 3hseB1 PHE 117 HZ 0.21 -0.01 -0.04 -0.04 7.32 7.43 3hseB1 ASN 118 H 0.04 0.47 -0.20 -0.55 8.53 8.29 3hseB1 ASN 118 HA 0.07 -0.03 0.57 -0.75 4.76 4.61 3hseB1 ASN 118 HB2 -0.02 0.14 0.21 -0.04 2.88 3.17 3hseB1 ASN 118 HB3 0.00 -0.08 0.07 -0.04 2.79 2.74 3hseB1 ASN 118 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 3hseB1 ASN 118 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 3hseB1 GLU 119 H -0.07 0.57 -0.15 -0.55 8.60 8.40 3hseB1 GLU 119 HA -0.13 -0.00 0.37 -0.75 4.29 3.78 3hseB1 GLU 119 HB2 -0.14 0.02 0.11 -0.04 2.09 2.04 3hseB1 GLU 119 HB3 -0.43 0.28 0.10 -0.04 1.99 1.90 3hseB1 GLU 119 HG2 -0.55 -0.00 0.07 -0.04 2.34 1.81 3hseB1 GLU 119 HG3 -0.23 -0.05 0.11 -0.04 2.34 2.14 3hseB1 PHE 120 H 0.10 0.17 -1.20 -0.55 8.34 6.85 3hseB1 PHE 120 HA -0.00 0.15 0.79 -0.75 4.62 4.80 3hseB1 PHE 120 HB2 0.09 0.11 0.02 -0.04 3.15 3.32 3hseB1 PHE 120 HB3 0.04 -0.07 0.10 -0.04 3.06 3.09 3hseB1 PHE 120 HD2 -0.04 0.02 0.02 -0.04 7.28 7.24 3hseB1 PHE 120 HE2 -0.13 -0.05 -0.03 -0.04 7.38 7.12 3hseB1 PHE 120 HZ -0.09 0.03 -0.25 -0.04 7.32 6.98 3hseB1 ASN 121 H 0.06 0.70 -0.12 -0.55 8.53 8.63 3hseB1 ASN 121 HA 0.05 0.02 0.38 -0.75 4.76 4.46 3hseB1 ASN 121 HB2 0.06 0.10 0.06 -0.04 2.88 3.05 3hseB1 ASN 121 HB3 0.03 -0.09 0.15 -0.04 2.79 2.84 3hseB1 ASN 121 HD21 0.01 0.01 -0.10 -0.04 7.03 6.90 3hseB1 ASN 121 HD22 0.04 0.02 -0.22 -0.04 7.74 7.55 3hseB1 ILE 122 H 0.12 0.31 0.03 -0.55 8.25 8.15 3hseB1 ILE 122 HA 0.05 0.09 0.95 -0.75 4.18 4.52 3hseB1 ILE 122 HB 0.16 0.08 0.08 -0.04 1.89 2.17 3hseB1 ILE 122 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 3hseB1 ILE 122 HG13 0.16 0.16 -0.41 -0.04 1.21 1.09 3hseB1 ILE 122 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3hseB1 ILE 122 HD13 0.16 -0.01 -0.02 -0.04 0.88 0.96 3hseB1 SER 123 H 0.02 0.14 0.18 -0.55 8.46 8.26 3hseB1 SER 123 HA 0.02 0.20 0.51 -0.75 4.49 4.46 3hseB1 SER 123 HB2 0.01 0.02 0.21 -0.04 3.95 4.14 3hseB1 SER 123 HB3 0.01 0.18 0.16 -0.04 3.93 4.24 3hseB1 GLU 124 H 0.00 0.23 0.18 -0.55 8.60 8.47 3hseB1 GLU 124 HA -0.01 0.17 0.48 -0.75 4.29 4.18 3hseB1 GLU 124 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.13 3hseB1 GLU 124 HB3 -0.00 0.05 0.12 -0.04 1.99 2.11 3hseB1 GLU 124 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 3hseB1 GLU 124 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 3hseB1 ARG 125 H -0.00 -0.04 -0.38 -0.55 8.46 7.48 3hseB1 ARG 125 HA -0.01 0.17 0.56 -0.75 4.34 4.31 3hseB1 ARG 125 HB2 -0.00 0.07 0.05 -0.04 1.90 1.97 3hseB1 ARG 125 HB3 -0.00 -0.08 0.11 -0.04 1.80 1.78 3hseB1 ARG 125 HG2 -0.01 0.02 -0.39 -0.04 1.67 1.25 3hseB1 ARG 125 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.63 3hseB1 ARG 125 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.18 3hseB1 ARG 125 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 3hseB1 GLU 126 H -0.01 0.02 -0.11 -0.55 8.60 7.95 3hseB1 GLU 126 HA -0.02 0.10 0.43 -0.75 4.29 4.04 3hseB1 GLU 126 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 3hseB1 GLU 126 HB3 -0.01 0.04 0.15 -0.04 1.99 2.14 3hseB1 GLU 126 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 3hseB1 GLU 126 HG3 -0.03 0.04 -0.11 -0.04 2.34 2.19 3hseB1 ALA 127 H -0.03 0.48 -0.22 -0.55 8.40 8.08 3hseB1 ALA 127 HA -0.11 0.06 0.33 -0.75 4.34 3.86 3hseB1 ALA 127 HB3 -0.08 0.04 0.01 -0.04 1.41 1.34 3hseB1 SER 128 H -0.03 0.33 -0.39 -0.55 8.46 7.82 3hseB1 SER 128 HA -0.03 0.03 0.38 -0.75 4.49 4.12 3hseB1 SER 128 HB2 -0.02 0.09 0.17 -0.04 3.95 4.15 3hseB1 SER 128 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.82 3hseB1 ASP 129 H -0.03 0.47 -0.18 -0.55 8.40 8.11 3hseB1 ASP 129 HA -0.02 0.01 0.41 -0.75 4.63 4.28 3hseB1 ASP 129 HB2 -0.03 0.12 0.18 -0.04 2.71 2.93 3hseB1 ASP 129 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.62 3hseB1 ILE 130 H -0.06 0.55 -0.21 -0.55 8.25 7.98 3hseB1 ILE 130 HA -0.06 0.00 0.47 -0.75 4.18 3.84 3hseB1 ILE 130 HB -0.11 0.12 0.12 -0.04 1.89 1.98 3hseB1 ILE 130 HG12 -0.09 -0.06 0.01 -0.04 1.49 1.30 3hseB1 ILE 130 HG13 -0.07 0.28 0.07 -0.04 1.21 1.44 3hseB1 ILE 130 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 3hseB1 ILE 130 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 3hseB1 ILE 131 H -0.06 0.73 -0.01 -0.55 8.25 8.37 3hseB1 ILE 131 HA -0.04 0.01 0.40 -0.75 4.18 3.80 3hseB1 ILE 131 HB -0.03 0.10 0.17 -0.04 1.89 2.09 3hseB1 ILE 131 HG12 -0.07 -0.03 0.01 -0.04 1.49 1.36 3hseB1 ILE 131 HG13 -0.09 0.14 0.05 -0.04 1.21 1.26 3hseB1 ILE 131 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3hseB1 ILE 131 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.63 3hseB1 ASN 132 H -0.02 0.51 -0.28 -0.55 8.53 8.20 3hseB1 ASN 132 HA 0.01 0.07 0.56 -0.75 4.76 4.64 3hseB1 ASN 132 HB2 -0.01 0.14 0.14 -0.04 2.88 3.12 3hseB1 ASN 132 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.67 3hseB1 ASN 132 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 3hseB1 ASN 132 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 3hseB1 ASN 133 H -0.01 0.49 -0.03 -0.55 8.53 8.44 3hseB1 ASN 133 HA 0.04 0.02 0.50 -0.75 4.76 4.56 3hseB1 ASN 133 HB2 -0.03 0.07 0.23 -0.04 2.88 3.12 3hseB1 ASN 133 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 3hseB1 ASN 133 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.92 3hseB1 ASN 133 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.62 3hseB1 LEU 134 H 0.01 0.71 -0.08 -0.55 8.37 8.46 3hseB1 LEU 134 HA 0.13 -0.01 0.42 -0.75 4.35 4.14 3hseB1 LEU 134 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 3hseB1 LEU 134 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 3hseB1 LEU 134 HG -0.04 0.18 0.07 -0.04 1.64 1.81 3hseB1 LEU 134 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3hseB1 LEU 134 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 3hseB1 ARG 135 H 0.05 0.42 -0.29 -0.55 8.46 8.08 3hseB1 ARG 135 HA 0.06 0.04 0.39 -0.75 4.34 4.07 3hseB1 ARG 135 HB2 0.02 0.13 0.16 -0.04 1.90 2.17 3hseB1 ARG 135 HB3 0.03 -0.00 0.15 -0.04 1.80 1.93 3hseB1 ARG 135 HG2 0.03 -0.02 -0.20 -0.04 1.67 1.44 3hseB1 ARG 135 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 3hseB1 ARG 135 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3hseB1 ARG 135 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 3hseB1 ASN 136 H 0.07 0.48 -0.27 -0.55 8.53 8.27 3hseB1 ASN 136 HA 0.04 0.04 0.47 -0.75 4.76 4.55 3hseB1 ASN 136 HB2 0.04 0.00 0.11 -0.04 2.88 3.00 3hseB1 ASN 136 HB3 0.08 0.09 0.18 -0.04 2.79 3.11 3hseB1 ASN 136 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 3hseB1 ASN 136 HD22 0.03 0.01 0.04 -0.04 7.74 7.77 3hseB1 PHE 137 H 0.23 0.59 0.00 -0.55 8.34 8.61 3hseB1 PHE 137 HA 0.03 -0.05 0.37 -0.75 4.62 4.21 3hseB1 PHE 137 HB2 0.09 0.04 0.14 -0.04 3.15 3.37 3hseB1 PHE 137 HB3 0.06 0.11 0.20 -0.04 3.06 3.39 3hseB1 PHE 137 HD2 0.03 0.02 -0.03 -0.04 7.28 7.25 3hseB1 PHE 137 HE2 -0.16 -0.03 -0.04 -0.04 7.38 7.11 3hseB1 PHE 137 HZ -0.39 -0.03 -0.04 -0.04 7.32 6.82 3hseB1 VAL 138 H 0.21 0.56 -0.24 -0.55 8.24 8.22 3hseB1 VAL 138 HA -0.15 0.00 0.44 -0.75 4.13 3.66 3hseB1 VAL 138 HB 0.12 0.24 0.10 -0.04 2.12 2.54 3hseB1 VAL 138 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.91 3hseB1 VAL 138 HG23 0.09 -0.04 0.01 -0.04 0.95 0.97 3hseB1 SER 139 H 0.01 0.57 -0.74 -0.55 8.46 7.75 3hseB1 SER 139 HA 0.00 0.06 0.41 -0.75 4.49 4.20 3hseB1 SER 139 HB2 0.01 -0.14 0.09 -0.04 3.95 3.86 3hseB1 SER 139 HB3 0.02 0.25 0.17 -0.04 3.93 4.34