============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 3 0.840 14.736 48.973 6.592 -99.200 -91.000 PHE 7 1.000 16.911 50.085 13.579 -99.200 -91.000 TYR 15 0.840 25.172 51.885 10.143 -99.200 -91.000 HIS 34 0.900 27.041 64.167 2.720 -99.200 -91.000 PHE 36 1.000 21.083 61.891 1.111 -99.200 -91.000 HIS 50 0.900 18.817 66.696 -12.270 -99.200 -91.000 PHE 65 1.000 28.908 53.479 -8.189 -99.200 -91.000 PHE 69 1.000 30.674 47.791 5.401 -99.200 -91.000 HIS 88 0.900 9.249 36.515 20.324 -99.200 -91.000 HIS 94 0.900 16.662 36.679 10.611 -99.200 -91.000 HIS 98 0.900 8.180 37.869 15.520 -99.200 -91.000 HIS 101 0.900 4.652 32.781 10.324 -99.200 -91.000 PHE 104 1.000 2.358 38.769 22.263 -99.200 -91.000 PHE 116 1.000 -11.800 41.127 18.413 -99.200 -91.000 PHE 119 1.000 -3.249 37.592 22.824 -99.200 -91.000 HIS 120 0.900 -9.838 37.351 22.320 -99.200 -91.000 HIS 124 0.900 -14.339 38.340 18.465 -99.200 -91.000 PHE 145 1.000 -24.786 33.257 20.516 -99.200 -91.000 HIS 151 0.900 -34.129 30.834 12.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcsB1 GLN 54 HA -0.01 0.06 0.13 -0.75 4.36 3.78 3hcsB1 GLN 54 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 3hcsB1 GLN 54 HB3 -0.03 -0.16 -0.03 -0.04 2.02 1.75 3hcsB1 GLN 54 HG2 -0.05 0.02 0.14 -0.04 2.40 2.47 3hcsB1 GLN 54 HG3 -0.02 0.05 0.04 -0.04 2.39 2.43 3hcsB1 GLN 54 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 3hcsB1 GLN 54 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 3hcsB1 GLY 55 H 0.00 0.12 0.01 -0.55 8.43 8.02 3hcsB1 GLY 55 HA2 -0.15 -0.07 0.46 -0.51 4.01 3.74 3hcsB1 GLY 55 HA3 -0.00 0.02 0.18 -0.51 4.01 3.70 3hcsB1 TYR 56 H 0.02 0.42 0.08 -0.55 8.29 8.27 3hcsB1 TYR 56 HA 0.06 0.06 0.43 -0.75 4.56 4.36 3hcsB1 TYR 56 HB2 0.24 -0.06 0.14 -0.04 3.06 3.34 3hcsB1 TYR 56 HB3 0.10 0.01 -0.04 -0.04 2.98 3.01 3hcsB1 TYR 56 HD2 0.07 0.03 -0.12 -0.04 7.15 7.08 3hcsB1 TYR 56 HE2 0.03 0.05 0.03 -0.04 6.85 6.92 3hcsB1 ASP 57 H 0.13 0.19 0.10 -0.55 8.40 8.27 3hcsB1 ASP 57 HA 0.13 0.15 0.82 -0.75 4.63 4.98 3hcsB1 ASP 57 HB2 0.06 0.07 0.00 -0.04 2.71 2.81 3hcsB1 ASP 57 HB3 0.06 -0.02 0.21 -0.04 2.70 2.90 3hcsB1 VAL 58 H 0.12 0.34 -0.03 -0.55 8.24 8.12 3hcsB1 VAL 58 HA -0.03 0.18 0.74 -0.75 4.13 4.26 3hcsB1 VAL 58 HB -0.20 0.08 0.04 -0.04 2.12 2.00 3hcsB1 VAL 58 HG13 -0.02 -0.03 -0.29 -0.04 0.97 0.60 3hcsB1 VAL 58 HG23 -0.60 -0.01 -0.29 -0.04 0.95 0.01 3hcsB1 GLU 59 H -0.10 0.23 0.11 -0.55 8.60 8.29 3hcsB1 GLU 59 HA 0.03 0.10 0.75 -0.75 4.29 4.42 3hcsB1 GLU 59 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 3hcsB1 GLU 59 HB3 -0.04 0.00 0.14 -0.04 1.99 2.05 3hcsB1 GLU 59 HG2 0.00 0.04 -0.25 -0.04 2.34 2.10 3hcsB1 GLU 59 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 3hcsB1 PHE 60 H 0.25 0.12 0.24 -0.55 8.34 8.40 3hcsB1 PHE 60 HA -0.01 0.18 0.77 -0.75 4.62 4.81 3hcsB1 PHE 60 HB2 0.01 -0.23 0.17 -0.04 3.15 3.06 3hcsB1 PHE 60 HB3 0.00 0.23 0.01 -0.04 3.06 3.26 3hcsB1 PHE 60 HD2 -0.01 0.07 -0.01 -0.04 7.28 7.30 3hcsB1 PHE 60 HE2 -0.03 0.06 0.03 -0.04 7.38 7.39 3hcsB1 PHE 60 HZ -0.06 -0.05 -0.01 -0.04 7.32 7.15 3hcsB1 ASP 61 H 0.11 0.65 0.10 -0.55 8.40 8.70 3hcsB1 ASP 61 HA 0.07 -0.11 0.33 -0.75 4.63 4.16 3hcsB1 ASP 61 HB2 0.02 0.07 -0.33 -0.04 2.71 2.43 3hcsB1 ASP 61 HB3 0.01 -0.03 -0.14 -0.04 2.70 2.50 3hcsB1 PRO 62 HA 0.04 0.08 0.31 -0.51 4.44 4.36 3hcsB1 PRO 62 HB2 0.03 0.10 -0.01 -0.04 2.28 2.37 3hcsB1 PRO 62 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 3hcsB1 PRO 62 HG2 0.05 0.02 -0.02 -0.04 2.03 2.03 3hcsB1 PRO 62 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 3hcsB1 PRO 62 HD2 0.04 0.10 0.29 -0.04 3.68 4.07 3hcsB1 PRO 62 HD3 0.03 0.06 0.28 -0.04 3.65 3.98 3hcsB1 PRO 63 HA 0.11 0.09 0.34 -0.51 4.44 4.47 3hcsB1 PRO 63 HB2 0.03 0.00 -0.03 -0.04 2.28 2.24 3hcsB1 PRO 63 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 3hcsB1 PRO 63 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 3hcsB1 PRO 63 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 3hcsB1 PRO 63 HD2 0.03 0.09 0.13 -0.04 3.68 3.89 3hcsB1 PRO 63 HD3 0.03 0.08 0.19 -0.04 3.65 3.91 3hcsB1 LEU 64 H 0.06 0.08 0.15 -0.55 8.37 8.12 3hcsB1 LEU 64 HA -0.15 0.04 0.42 -0.75 4.35 3.91 3hcsB1 LEU 64 HB2 -0.48 0.01 0.14 -0.04 1.64 1.27 3hcsB1 LEU 64 HB3 -0.08 -0.00 0.08 -0.04 1.64 1.59 3hcsB1 LEU 64 HG -0.12 0.19 -0.28 -0.04 1.64 1.39 3hcsB1 LEU 64 HD13 -0.77 -0.01 0.02 -0.04 0.93 0.13 3hcsB1 LEU 64 HD23 -0.11 -0.00 -0.20 -0.04 0.89 0.53 3hcsB1 GLU 65 H 0.01 0.10 0.15 -0.55 8.60 8.32 3hcsB1 GLU 65 HA -0.03 0.16 0.58 -0.75 4.29 4.24 3hcsB1 GLU 65 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 3hcsB1 GLU 65 HB3 -0.08 -0.07 0.08 -0.04 1.99 1.88 3hcsB1 GLU 65 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.35 3hcsB1 GLU 65 HG3 0.03 0.09 0.05 -0.04 2.34 2.46 3hcsB1 SER 66 H -0.05 0.19 0.15 -0.55 8.46 8.20 3hcsB1 SER 66 HA -0.04 0.12 0.31 -0.75 4.49 4.13 3hcsB1 SER 66 HB2 -0.04 0.06 0.01 -0.04 3.95 3.94 3hcsB1 SER 66 HB3 -0.03 0.07 0.11 -0.04 3.93 4.04 3hcsB1 LYS 67 H -0.16 0.05 -0.27 -0.55 8.42 7.48 3hcsB1 LYS 67 HA -0.15 0.10 0.33 -0.75 4.32 3.85 3hcsB1 LYS 67 HB2 -0.33 0.03 0.07 -0.04 1.87 1.60 3hcsB1 LYS 67 HB3 -0.24 -0.01 0.07 -0.04 1.79 1.56 3hcsB1 LYS 67 HG2 -0.52 -0.10 -0.10 -0.04 1.46 0.70 3hcsB1 LYS 67 HG3 -1.52 0.07 -0.41 -0.04 1.46 -0.44 3hcsB1 LYS 67 HD2 -0.89 0.01 -0.07 -0.04 1.69 0.70 3hcsB1 LYS 67 HD3 -0.52 0.01 -0.06 -0.04 1.68 1.07 3hcsB1 LYS 67 HE2 -0.19 0.01 -0.01 -0.04 2.99 2.76 3hcsB1 LYS 67 HE3 -0.19 -0.03 -0.01 -0.04 2.99 2.71 3hcsB1 TYR 68 H -0.09 0.47 -0.51 -0.55 8.29 7.60 3hcsB1 TYR 68 HA -0.04 0.16 0.87 -0.75 4.56 4.80 3hcsB1 TYR 68 HB2 -0.13 0.09 0.04 -0.04 3.06 3.02 3hcsB1 TYR 68 HB3 -0.10 -0.08 0.17 -0.04 2.98 2.93 3hcsB1 TYR 68 HD2 -0.05 -0.01 -0.01 -0.04 7.15 7.04 3hcsB1 TYR 68 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 3hcsB1 GLU 69 H -0.02 0.58 -0.24 -0.55 8.60 8.38 3hcsB1 GLU 69 HA 0.02 0.10 0.47 -0.75 4.29 4.13 3hcsB1 GLU 69 HB2 -0.01 -0.03 -0.16 -0.04 2.09 1.85 3hcsB1 GLU 69 HB3 -0.02 0.13 0.03 -0.04 1.99 2.09 3hcsB1 GLU 69 HG2 0.01 0.03 -0.39 -0.04 2.34 1.95 3hcsB1 GLU 69 HG3 0.02 -0.04 -0.56 -0.04 2.34 1.72 3hcsB1 CYS 70 H 0.03 0.64 0.17 -0.55 8.50 8.80 3hcsB1 CYS 70 HA -0.05 0.24 0.58 -0.75 4.58 4.59 3hcsB1 CYS 70 HB2 0.06 -0.03 0.09 -0.04 2.97 3.05 3hcsB1 CYS 70 HB3 0.05 -0.01 0.20 -0.04 2.97 3.17 3hcsB1 PRO 71 HA 0.01 0.13 0.36 -0.51 4.44 4.43 3hcsB1 PRO 71 HB2 0.23 -0.05 0.04 -0.04 2.28 2.46 3hcsB1 PRO 71 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 3hcsB1 PRO 71 HG2 -0.49 -0.01 0.13 -0.04 2.03 1.62 3hcsB1 PRO 71 HG3 -0.15 0.09 0.11 -0.04 2.03 2.04 3hcsB1 PRO 71 HD2 -0.63 0.05 0.37 -0.04 3.68 3.43 3hcsB1 PRO 71 HD3 -0.27 0.35 0.41 -0.04 3.65 4.10 3hcsB1 ILE 72 H 0.24 -0.08 -0.33 -0.55 8.25 7.53 3hcsB1 ILE 72 HA 0.09 0.23 0.55 -0.75 4.18 4.30 3hcsB1 ILE 72 HB 0.15 -0.21 0.10 -0.04 1.89 1.88 3hcsB1 ILE 72 HG12 0.06 0.12 -0.07 -0.04 1.49 1.56 3hcsB1 ILE 72 HG13 0.42 -0.08 -0.04 -0.04 1.21 1.46 3hcsB1 ILE 72 HG23 0.02 0.05 -0.15 -0.04 0.93 0.81 3hcsB1 ILE 72 HD13 -0.19 0.00 -0.21 -0.04 0.88 0.45 3hcsB1 CYS 73 H 0.08 -0.09 0.04 -0.55 8.50 7.98 3hcsB1 CYS 73 HA 0.03 0.24 0.65 -0.75 4.58 4.75 3hcsB1 CYS 73 HB2 0.03 0.15 0.12 -0.04 2.97 3.22 3hcsB1 CYS 73 HB3 0.03 -0.01 0.09 -0.04 2.97 3.04 3hcsB1 LEU 74 H 0.05 0.34 -0.23 -0.55 8.37 7.98 3hcsB1 LEU 74 HA 0.03 0.13 0.22 -0.75 4.35 3.97 3hcsB1 LEU 74 HB2 0.03 0.20 -0.16 -0.04 1.64 1.67 3hcsB1 LEU 74 HB3 0.03 -0.07 0.15 -0.04 1.64 1.71 3hcsB1 LEU 74 HG 0.03 0.10 -0.37 -0.04 1.64 1.36 3hcsB1 LEU 74 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 3hcsB1 LEU 74 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 3hcsB1 MET 75 H 0.05 -0.05 -0.16 -0.55 8.47 7.76 3hcsB1 MET 75 HA 0.08 0.24 0.79 -0.75 4.52 4.88 3hcsB1 MET 75 HB2 0.06 -0.21 -0.19 -0.04 2.15 1.78 3hcsB1 MET 75 HB3 0.12 0.23 -0.11 -0.04 2.03 2.23 3hcsB1 MET 75 HG2 0.07 0.07 -0.12 -0.04 2.63 2.61 3hcsB1 MET 75 HG3 0.05 0.19 -0.39 -0.04 2.56 2.37 3hcsB1 MET 75 HE3 0.03 -0.06 -0.06 -0.04 2.10 1.97 3hcsB1 ALA 76 H 0.17 0.32 0.16 -0.55 8.40 8.51 3hcsB1 ALA 76 HA 0.04 0.26 0.48 -0.75 4.34 4.36 3hcsB1 ALA 76 HB3 0.16 0.01 0.14 -0.04 1.41 1.67 3hcsB1 LEU 77 H 0.09 0.59 0.29 -0.55 8.37 8.79 3hcsB1 LEU 77 HA 0.05 -0.10 0.34 -0.75 4.35 3.90 3hcsB1 LEU 77 HB2 0.10 0.01 0.06 -0.04 1.64 1.77 3hcsB1 LEU 77 HB3 0.08 -0.09 -0.19 -0.04 1.64 1.40 3hcsB1 LEU 77 HG 0.06 0.22 -0.28 -0.04 1.64 1.61 3hcsB1 LEU 77 HD13 0.11 0.02 -0.11 -0.04 0.93 0.90 3hcsB1 LEU 77 HD23 0.02 0.01 -0.36 -0.04 0.89 0.52 3hcsB1 ARG 78 H -0.04 0.09 0.17 -0.55 8.46 8.13 3hcsB1 ARG 78 HA -0.21 0.17 0.84 -0.75 4.34 4.38 3hcsB1 ARG 78 HB2 -0.61 0.04 0.09 -0.04 1.90 1.37 3hcsB1 ARG 78 HB3 -0.19 -0.07 0.13 -0.04 1.80 1.63 3hcsB1 ARG 78 HG2 -0.17 -0.05 -0.18 -0.04 1.67 1.23 3hcsB1 ARG 78 HG3 -0.60 0.01 0.02 -0.04 1.67 1.06 3hcsB1 ARG 78 HD2 -0.14 -0.07 -0.02 -0.04 3.22 2.95 3hcsB1 ARG 78 HD3 -0.14 -0.03 -0.03 -0.04 3.22 2.99 3hcsB1 GLU 79 H 0.06 0.22 0.11 -0.55 8.60 8.44 3hcsB1 GLU 79 HA 0.05 0.07 0.33 -0.75 4.29 3.98 3hcsB1 GLU 79 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 3hcsB1 GLU 79 HB3 0.02 0.03 0.21 -0.04 1.99 2.21 3hcsB1 GLU 79 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.16 3hcsB1 GLU 79 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 3hcsB1 ALA 80 H 0.07 0.07 -0.17 -0.55 8.40 7.83 3hcsB1 ALA 80 HA 0.08 0.18 0.31 -0.75 4.34 4.16 3hcsB1 ALA 80 HB3 0.09 0.02 -0.03 -0.04 1.41 1.45 3hcsB1 VAL 81 H 0.12 0.65 0.41 -0.55 8.24 8.86 3hcsB1 VAL 81 HA 0.11 0.07 1.07 -0.75 4.13 4.63 3hcsB1 VAL 81 HB 0.10 0.03 -0.03 -0.04 2.12 2.18 3hcsB1 VAL 81 HG13 0.06 0.04 -0.16 -0.04 0.97 0.87 3hcsB1 VAL 81 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 3hcsB1 GLN 82 H 0.16 0.69 0.35 -0.55 8.47 9.12 3hcsB1 GLN 82 HA 0.14 0.30 1.07 -0.75 4.36 5.12 3hcsB1 GLN 82 HB2 0.09 -0.11 -0.08 -0.04 2.15 2.01 3hcsB1 GLN 82 HB3 0.11 0.03 -0.02 -0.04 2.02 2.11 3hcsB1 GLN 82 HG2 0.06 0.07 -0.09 -0.04 2.40 2.40 3hcsB1 GLN 82 HG3 0.04 -0.03 -0.32 -0.04 2.39 2.04 3hcsB1 GLN 82 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 3hcsB1 GLN 82 HE22 0.03 -0.09 -0.09 -0.04 7.69 7.51 3hcsB1 THR 83 H 0.18 0.41 0.24 -0.55 8.28 8.56 3hcsB1 THR 83 HA 0.14 0.22 0.63 -0.75 4.39 4.62 3hcsB1 THR 83 HB 0.14 0.03 0.07 -0.04 4.32 4.52 3hcsB1 THR 83 HG23 0.26 0.06 -0.06 -0.04 1.22 1.44 3hcsB1 PRO 84 HA 0.09 0.13 0.42 -0.51 4.44 4.57 3hcsB1 PRO 84 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 3hcsB1 PRO 84 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 3hcsB1 PRO 84 HG2 0.07 0.03 0.10 -0.04 2.03 2.18 3hcsB1 PRO 84 HG3 0.10 0.21 0.11 -0.04 2.03 2.41 3hcsB1 PRO 84 HD2 0.09 0.05 0.15 -0.04 3.68 3.93 3hcsB1 PRO 84 HD3 0.09 0.15 0.14 -0.04 3.65 3.99 3hcsB1 CYS 85 H 0.11 0.06 -0.29 -0.55 8.50 7.83 3hcsB1 CYS 85 HA 0.05 0.21 0.58 -0.75 4.58 4.67 3hcsB1 CYS 85 HB2 0.15 0.05 0.13 -0.04 2.97 3.26 3hcsB1 CYS 85 HB3 0.10 0.03 0.03 -0.04 2.97 3.09 3hcsB1 GLY 86 H 0.04 0.43 -0.71 -0.55 8.43 7.64 3hcsB1 GLY 86 HA2 -0.05 0.05 0.23 -0.51 4.01 3.73 3hcsB1 GLY 86 HA3 -0.14 0.08 0.31 -0.51 4.01 3.75 3hcsB1 HIS 87 H 0.13 -0.00 -0.10 -0.55 8.41 7.89 3hcsB1 HIS 87 HA -0.08 0.26 1.05 -0.75 4.63 5.11 3hcsB1 HIS 87 HB2 0.19 -0.13 -0.00 -0.04 3.26 3.28 3hcsB1 HIS 87 HB3 -0.23 0.08 -0.01 -0.04 3.20 2.99 3hcsB1 HIS 87 HD2 -0.10 0.02 0.05 -0.04 6.97 6.90 3hcsB1 HIS 87 HE1 0.02 0.02 -0.06 -0.04 7.75 7.68 3hcsB1 ARG 88 H -0.15 0.22 0.19 -0.55 8.46 8.17 3hcsB1 ARG 88 HA 0.03 0.30 0.94 -0.75 4.34 4.86 3hcsB1 ARG 88 HB2 -0.09 0.09 0.10 -0.04 1.90 1.96 3hcsB1 ARG 88 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.70 3hcsB1 ARG 88 HG2 0.04 -0.05 -0.09 -0.04 1.67 1.54 3hcsB1 ARG 88 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.51 3hcsB1 ARG 88 HD2 -0.02 0.16 0.07 -0.04 3.22 3.38 3hcsB1 ARG 88 HD3 0.08 -0.03 0.00 -0.04 3.22 3.23 3hcsB1 PHE 89 H 0.15 0.60 0.39 -0.55 8.34 8.93 3hcsB1 PHE 89 HA 0.04 0.06 0.69 -0.75 4.62 4.66 3hcsB1 PHE 89 HB2 0.03 0.04 -0.07 -0.04 3.15 3.10 3hcsB1 PHE 89 HB3 0.02 -0.08 0.11 -0.04 3.06 3.06 3hcsB1 PHE 89 HD2 0.03 -0.07 -0.13 -0.04 7.28 7.07 3hcsB1 PHE 89 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.24 3hcsB1 PHE 89 HZ -0.07 -0.10 -0.04 -0.04 7.32 7.06 3hcsB1 CYS 90 H 0.18 0.06 0.18 -0.55 8.50 8.37 3hcsB1 CYS 90 HA 0.06 0.18 0.42 -0.75 4.58 4.48 3hcsB1 CYS 90 HB2 0.05 -0.20 0.14 -0.04 2.97 2.93 3hcsB1 CYS 90 HB3 -0.00 0.15 0.12 -0.04 2.97 3.20 3hcsB1 LYS 91 H 0.03 0.57 0.25 -0.55 8.42 8.72 3hcsB1 LYS 91 HA 0.04 0.04 0.37 -0.75 4.32 4.02 3hcsB1 LYS 91 HB2 0.03 0.24 0.19 -0.04 1.87 2.29 3hcsB1 LYS 91 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 3hcsB1 LYS 91 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.24 3hcsB1 LYS 91 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3hcsB1 LYS 91 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3hcsB1 LYS 91 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3hcsB1 LYS 91 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3hcsB1 LYS 91 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hcsB1 ALA 92 H -0.00 0.13 -0.18 -0.55 8.40 7.80 3hcsB1 ALA 92 HA -0.02 0.12 0.39 -0.75 4.34 4.08 3hcsB1 ALA 92 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 3hcsB1 CYS 93 H 0.01 0.03 -0.23 -0.55 8.50 7.77 3hcsB1 CYS 93 HA -0.02 0.16 0.42 -0.75 4.58 4.39 3hcsB1 CYS 93 HB2 0.09 -0.08 0.16 -0.04 2.97 3.10 3hcsB1 CYS 93 HB3 0.04 0.03 0.03 -0.04 2.97 3.03 3hcsB1 ILE 94 H -0.02 0.47 -0.14 -0.55 8.25 8.02 3hcsB1 ILE 94 HA -0.32 0.07 0.36 -0.75 4.18 3.54 3hcsB1 ILE 94 HB -0.24 -0.06 0.00 -0.04 1.89 1.55 3hcsB1 ILE 94 HG12 -0.19 -0.01 -0.14 -0.04 1.49 1.12 3hcsB1 ILE 94 HG13 -0.21 0.00 -0.21 -0.04 1.21 0.76 3hcsB1 ILE 94 HG23 -0.01 0.06 -0.09 -0.04 0.93 0.84 3hcsB1 ILE 94 HD13 -0.85 0.00 -0.00 -0.04 0.88 -0.01 3hcsB1 ILE 95 H -0.06 0.43 -0.25 -0.55 8.25 7.82 3hcsB1 ILE 95 HA -0.09 -0.00 0.46 -0.75 4.18 3.79 3hcsB1 ILE 95 HB -0.04 0.09 0.13 -0.04 1.89 2.03 3hcsB1 ILE 95 HG12 -0.05 -0.09 0.03 -0.04 1.49 1.34 3hcsB1 ILE 95 HG13 -0.04 0.15 0.10 -0.04 1.21 1.39 3hcsB1 ILE 95 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.73 3hcsB1 ILE 95 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 3hcsB1 LYS 96 H -0.06 0.47 -0.21 -0.55 8.42 8.07 3hcsB1 LYS 96 HA -0.05 0.06 0.36 -0.75 4.32 3.94 3hcsB1 LYS 96 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 3hcsB1 LYS 96 HB3 -0.04 0.08 0.13 -0.04 1.79 1.92 3hcsB1 LYS 96 HG2 -0.03 0.00 -0.23 -0.04 1.46 1.16 3hcsB1 LYS 96 HG3 -0.03 0.02 0.00 -0.04 1.46 1.41 3hcsB1 LYS 96 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 3hcsB1 LYS 96 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3hcsB1 LYS 96 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 3hcsB1 LYS 96 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3hcsB1 SER 97 H -0.10 0.38 -0.30 -0.55 8.46 7.89 3hcsB1 SER 97 HA -0.07 0.02 0.35 -0.75 4.49 4.03 3hcsB1 SER 97 HB2 -0.14 0.01 0.09 -0.04 3.95 3.87 3hcsB1 SER 97 HB3 -0.20 0.08 0.14 -0.04 3.93 3.90 3hcsB1 ILE 98 H -0.14 0.44 -0.21 -0.55 8.25 7.80 3hcsB1 ILE 98 HA -0.15 0.44 0.51 -0.75 4.18 4.23 3hcsB1 ILE 98 HB -0.17 0.05 0.19 -0.04 1.89 1.92 3hcsB1 ILE 98 HG12 -0.16 0.02 0.01 -0.04 1.49 1.32 3hcsB1 ILE 98 HG13 -0.17 0.24 0.06 -0.04 1.21 1.30 3hcsB1 ILE 98 HG23 -0.46 -0.06 -0.14 -0.04 0.93 0.23 3hcsB1 ILE 98 HD13 -0.12 -0.07 -0.22 -0.04 0.88 0.42 3hcsB1 ARG 99 H -0.12 0.68 -0.01 -0.55 8.46 8.46 3hcsB1 ARG 99 HA -0.08 -0.01 0.45 -0.75 4.34 3.94 3hcsB1 ARG 99 HB2 -0.05 0.06 0.21 -0.04 1.90 2.07 3hcsB1 ARG 99 HB3 -0.04 -0.05 0.18 -0.04 1.80 1.84 3hcsB1 ARG 99 HG2 -0.08 -0.08 0.04 -0.04 1.67 1.51 3hcsB1 ARG 99 HG3 -0.10 0.13 0.13 -0.04 1.67 1.79 3hcsB1 ARG 99 HD2 -0.05 0.02 -0.05 -0.04 3.22 3.09 3hcsB1 ARG 99 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.15 3hcsB1 ASP 100 H -0.05 0.35 -0.46 -0.55 8.40 7.69 3hcsB1 ASP 100 HA -0.02 -0.04 0.41 -0.75 4.63 4.23 3hcsB1 ASP 100 HB2 -0.03 0.24 -0.00 -0.04 2.71 2.87 3hcsB1 ASP 100 HB3 -0.04 0.12 -0.06 -0.04 2.70 2.68 3hcsB1 ALA 101 H -0.05 0.92 0.25 -0.55 8.40 8.97 3hcsB1 ALA 101 HA -0.02 0.13 0.94 -0.75 4.34 4.64 3hcsB1 ALA 101 HB3 -0.04 0.00 0.13 -0.04 1.41 1.47 3hcsB1 GLY 102 H -0.03 0.14 0.15 -0.55 8.43 8.14 3hcsB1 GLY 102 HA2 0.09 -0.04 0.37 -0.51 4.01 3.92 3hcsB1 GLY 102 HA3 0.04 0.19 0.86 -0.51 4.01 4.59 3hcsB1 HIS 103 H 0.29 0.10 0.12 -0.55 8.41 8.38 3hcsB1 HIS 103 HA -0.03 0.10 0.65 -0.75 4.63 4.59 3hcsB1 HIS 103 HB2 -0.01 -0.04 0.25 -0.04 3.26 3.41 3hcsB1 HIS 103 HB3 -0.02 0.08 0.20 -0.04 3.20 3.41 3hcsB1 HIS 103 HD2 -0.02 -0.04 0.09 -0.04 6.97 6.95 3hcsB1 HIS 103 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 3hcsB1 LYS 104 H -0.03 0.64 0.07 -0.55 8.42 8.55 3hcsB1 LYS 104 HA 0.02 0.04 0.66 -0.75 4.32 4.28 3hcsB1 LYS 104 HB2 0.01 0.02 -0.38 -0.04 1.87 1.48 3hcsB1 LYS 104 HB3 0.02 0.01 -0.40 -0.04 1.79 1.39 3hcsB1 LYS 104 HG2 -0.00 -0.00 -0.37 -0.04 1.46 1.04 3hcsB1 LYS 104 HG3 -0.02 -0.03 -0.50 -0.04 1.46 0.86 3hcsB1 LYS 104 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.48 3hcsB1 LYS 104 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 3hcsB1 LYS 104 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 3hcsB1 LYS 104 HE3 -0.00 0.14 -0.03 -0.04 2.99 3.06 3hcsB1 CYS 105 H 0.01 0.59 0.06 -0.55 8.50 8.62 3hcsB1 CYS 105 HA -0.10 0.14 0.47 -0.75 4.58 4.34 3hcsB1 CYS 105 HB2 0.08 0.04 0.03 -0.04 2.97 3.08 3hcsB1 CYS 105 HB3 0.05 -0.13 0.13 -0.04 2.97 2.97 3hcsB1 PRO 106 HA -0.03 0.16 0.35 -0.51 4.44 4.41 3hcsB1 PRO 106 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 3hcsB1 PRO 106 HB3 -0.08 0.09 0.07 -0.04 2.02 2.07 3hcsB1 PRO 106 HG2 0.09 -0.02 -0.01 -0.04 2.03 2.05 3hcsB1 PRO 106 HG3 -0.31 0.01 0.01 -0.04 2.03 1.70 3hcsB1 PRO 106 HD2 -0.39 -0.02 0.20 -0.04 3.68 3.43 3hcsB1 PRO 106 HD3 -0.29 0.29 0.21 -0.04 3.65 3.82 3hcsB1 VAL 107 H 0.03 -0.03 -0.38 -0.55 8.24 7.32 3hcsB1 VAL 107 HA -0.03 0.23 0.63 -0.75 4.13 4.20 3hcsB1 VAL 107 HB -0.49 -0.08 0.01 -0.04 2.12 1.52 3hcsB1 VAL 107 HG13 -0.23 0.02 -0.08 -0.04 0.97 0.65 3hcsB1 VAL 107 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 3hcsB1 ASP 108 H -0.03 -0.01 -0.09 -0.55 8.40 7.72 3hcsB1 ASP 108 HA -0.00 0.29 0.85 -0.75 4.63 5.01 3hcsB1 ASP 108 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 3hcsB1 ASP 108 HB3 0.03 0.09 -0.09 -0.04 2.70 2.69 3hcsB1 ASN 109 H -0.00 0.44 0.00 -0.55 8.53 8.42 3hcsB1 ASN 109 HA 0.00 0.12 0.21 -0.75 4.76 4.33 3hcsB1 ASN 109 HB2 0.01 0.21 -0.07 -0.04 2.88 2.99 3hcsB1 ASN 109 HB3 0.01 -0.04 0.12 -0.04 2.79 2.83 3hcsB1 ASN 109 HD21 0.00 0.01 -0.15 -0.04 7.03 6.86 3hcsB1 ASN 109 HD22 0.00 0.03 -0.23 -0.04 7.74 7.50 3hcsB1 GLU 110 H 0.03 -0.09 -0.44 -0.55 8.60 7.56 3hcsB1 GLU 110 HA 0.03 0.10 0.46 -0.75 4.29 4.13 3hcsB1 GLU 110 HB2 0.06 -0.04 0.03 -0.04 2.09 2.10 3hcsB1 GLU 110 HB3 0.06 -0.04 -0.08 -0.04 1.99 1.89 3hcsB1 GLU 110 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.32 3hcsB1 GLU 110 HG3 0.04 0.02 0.06 -0.04 2.34 2.43 3hcsB1 ILE 111 H 0.03 0.09 0.19 -0.55 8.25 8.01 3hcsB1 ILE 111 HA 0.03 0.26 0.59 -0.75 4.18 4.31 3hcsB1 ILE 111 HB 0.02 -0.07 0.16 -0.04 1.89 1.97 3hcsB1 ILE 111 HG12 0.02 0.09 0.09 -0.04 1.49 1.65 3hcsB1 ILE 111 HG13 0.02 -0.00 0.14 -0.04 1.21 1.32 3hcsB1 ILE 111 HG23 0.03 0.00 -0.13 -0.04 0.93 0.80 3hcsB1 ILE 111 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 3hcsB1 LEU 112 H 0.06 0.77 -0.12 -0.55 8.37 8.53 3hcsB1 LEU 112 HA 0.04 0.10 0.81 -0.75 4.35 4.54 3hcsB1 LEU 112 HB2 0.02 -0.01 -0.31 -0.04 1.64 1.31 3hcsB1 LEU 112 HB3 -0.01 -0.03 -0.31 -0.04 1.64 1.25 3hcsB1 LEU 112 HG -0.03 -0.01 -0.54 -0.04 1.64 1.01 3hcsB1 LEU 112 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.82 3hcsB1 LEU 112 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.56 3hcsB1 LEU 113 H 0.03 0.20 0.09 -0.55 8.37 8.15 3hcsB1 LEU 113 HA 0.08 0.21 0.87 -0.75 4.35 4.76 3hcsB1 LEU 113 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 3hcsB1 LEU 113 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 3hcsB1 LEU 113 HG 0.06 0.00 -0.16 -0.04 1.64 1.50 3hcsB1 LEU 113 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 3hcsB1 LEU 113 HD23 0.17 0.05 -0.09 -0.04 0.89 0.98 3hcsB1 GLU 114 H -0.05 0.22 0.13 -0.55 8.60 8.36 3hcsB1 GLU 114 HA -0.06 0.09 0.35 -0.75 4.29 3.91 3hcsB1 GLU 114 HB2 -0.08 0.04 0.16 -0.04 2.09 2.16 3hcsB1 GLU 114 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 3hcsB1 GLU 114 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 3hcsB1 GLU 114 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.29 3hcsB1 ASN 115 H -0.02 0.05 -0.24 -0.55 8.53 7.77 3hcsB1 ASN 115 HA -0.07 0.14 0.39 -0.75 4.76 4.46 3hcsB1 ASN 115 HB2 -0.05 0.06 0.12 -0.04 2.88 2.96 3hcsB1 ASN 115 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.76 3hcsB1 ASN 115 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3hcsB1 ASN 115 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 3hcsB1 GLN 116 H -0.03 0.49 -0.58 -0.55 8.47 7.80 3hcsB1 GLN 116 HA -0.07 0.17 0.80 -0.75 4.36 4.50 3hcsB1 GLN 116 HB2 0.01 0.09 0.13 -0.04 2.15 2.35 3hcsB1 GLN 116 HB3 0.04 -0.03 0.12 -0.04 2.02 2.11 3hcsB1 GLN 116 HG2 0.01 0.06 -0.01 -0.04 2.40 2.43 3hcsB1 GLN 116 HG3 0.01 -0.11 -0.07 -0.04 2.39 2.17 3hcsB1 GLN 116 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 3hcsB1 GLN 116 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 3hcsB1 LEU 117 H -0.06 0.28 -0.09 -0.55 8.37 7.95 3hcsB1 LEU 117 HA 0.06 0.14 0.52 -0.75 4.35 4.32 3hcsB1 LEU 117 HB2 -0.03 0.09 0.06 -0.04 1.64 1.71 3hcsB1 LEU 117 HB3 0.04 -0.08 -0.04 -0.04 1.64 1.51 3hcsB1 LEU 117 HG -0.02 0.02 0.01 -0.04 1.64 1.62 3hcsB1 LEU 117 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3hcsB1 LEU 117 HD23 0.06 -0.02 -0.20 -0.04 0.89 0.69 3hcsB1 PHE 118 H 0.19 0.41 0.32 -0.55 8.34 8.70 3hcsB1 PHE 118 HA 0.03 0.23 0.87 -0.75 4.62 5.00 3hcsB1 PHE 118 HB2 0.03 0.04 0.07 -0.04 3.15 3.26 3hcsB1 PHE 118 HB3 0.03 -0.02 -0.09 -0.04 3.06 2.94 3hcsB1 PHE 118 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 3hcsB1 PHE 118 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.32 3hcsB1 PHE 118 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.26 3hcsB1 PRO 119 HA 0.10 0.13 0.58 -0.51 4.44 4.75 3hcsB1 PRO 119 HB2 0.09 -0.04 0.04 -0.04 2.28 2.33 3hcsB1 PRO 119 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 3hcsB1 PRO 119 HG2 0.16 -0.03 0.19 -0.04 2.03 2.31 3hcsB1 PRO 119 HG3 0.11 0.07 0.11 -0.04 2.03 2.27 3hcsB1 PRO 119 HD2 0.38 0.13 0.24 -0.04 3.68 4.39 3hcsB1 PRO 119 HD3 0.08 0.18 0.15 -0.04 3.65 4.02 3hcsB1 ASP 120 H 0.11 0.68 0.33 -0.55 8.40 8.97 3hcsB1 ASP 120 HA 0.11 0.16 0.73 -0.75 4.63 4.87 3hcsB1 ASP 120 HB2 0.11 0.06 -0.12 -0.04 2.71 2.72 3hcsB1 ASP 120 HB3 0.11 -0.04 0.01 -0.04 2.70 2.73 3hcsB1 ASN 121 H 0.10 0.48 -0.13 -0.55 8.53 8.43 3hcsB1 ASN 121 HA 0.06 0.03 0.43 -0.75 4.76 4.52 3hcsB1 ASN 121 HB2 0.07 0.06 0.05 -0.04 2.88 3.02 3hcsB1 ASN 121 HB3 0.04 0.02 0.07 -0.04 2.79 2.88 3hcsB1 ASN 121 HD21 0.07 0.03 0.01 -0.04 7.03 7.09 3hcsB1 ASN 121 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 3hcsB1 PHE 122 H 0.21 0.11 -0.29 -0.55 8.34 7.82 3hcsB1 PHE 122 HA 0.01 0.14 0.49 -0.75 4.62 4.51 3hcsB1 PHE 122 HB2 0.01 0.04 0.06 -0.04 3.15 3.23 3hcsB1 PHE 122 HB3 0.03 -0.03 0.04 -0.04 3.06 3.05 3hcsB1 PHE 122 HD2 0.04 -0.00 -0.15 -0.04 7.28 7.13 3hcsB1 PHE 122 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 3hcsB1 PHE 122 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 3hcsB1 ALA 123 H 0.22 0.11 -0.18 -0.55 8.40 8.00 3hcsB1 ALA 123 HA 0.17 0.08 0.39 -0.75 4.34 4.23 3hcsB1 ALA 123 HB3 0.18 0.05 0.06 -0.04 1.41 1.66 3hcsB1 LYS 124 H 0.04 0.42 -0.12 -0.55 8.42 8.21 3hcsB1 LYS 124 HA 0.02 0.02 0.41 -0.75 4.32 4.01 3hcsB1 LYS 124 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 3hcsB1 LYS 124 HB3 0.01 0.07 0.14 -0.04 1.79 1.98 3hcsB1 LYS 124 HG2 0.01 0.05 -0.16 -0.04 1.46 1.32 3hcsB1 LYS 124 HG3 0.07 -0.09 0.06 -0.04 1.46 1.45 3hcsB1 LYS 124 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.65 3hcsB1 LYS 124 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 3hcsB1 LYS 124 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 3hcsB1 LYS 124 HE3 0.06 -0.05 0.02 -0.04 2.99 2.98 3hcsB1 ARG 125 H -0.08 0.51 -0.18 -0.55 8.46 8.15 3hcsB1 ARG 125 HA -0.10 -0.00 0.35 -0.75 4.34 3.83 3hcsB1 ARG 125 HB2 -0.10 0.02 0.15 -0.04 1.90 1.92 3hcsB1 ARG 125 HB3 -0.25 0.12 0.16 -0.04 1.80 1.79 3hcsB1 ARG 125 HG2 -0.18 0.01 -0.25 -0.04 1.67 1.20 3hcsB1 ARG 125 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.50 3hcsB1 ARG 125 HD2 -0.20 0.00 -0.01 -0.04 3.22 2.98 3hcsB1 ARG 125 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 3hcsB1 GLU 126 H -0.28 0.42 -0.27 -0.55 8.60 7.92 3hcsB1 GLU 126 HA -0.24 0.03 0.40 -0.75 4.29 3.73 3hcsB1 GLU 126 HB2 -0.39 0.10 0.17 -0.04 2.09 1.93 3hcsB1 GLU 126 HB3 -0.38 -0.05 -0.01 -0.04 1.99 1.52 3hcsB1 GLU 126 HG2 -0.63 0.19 0.08 -0.04 2.34 1.94 3hcsB1 GLU 126 HG3 -0.10 -0.07 -0.03 -0.04 2.34 2.10 3hcsB1 ILE 127 H -0.30 0.64 -0.00 -0.55 8.25 8.04 3hcsB1 ILE 127 HA -0.35 0.01 0.48 -0.75 4.18 3.57 3hcsB1 ILE 127 HB -0.08 0.06 0.20 -0.04 1.89 2.03 3hcsB1 ILE 127 HG12 -0.48 -0.06 0.10 -0.04 1.49 1.00 3hcsB1 ILE 127 HG13 -0.49 0.16 0.15 -0.04 1.21 0.98 3hcsB1 ILE 127 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 3hcsB1 ILE 127 HD13 0.05 -0.04 0.04 -0.04 0.88 0.90 3hcsB1 LEU 128 H -0.14 0.60 -0.14 -0.55 8.37 8.15 3hcsB1 LEU 128 HA -0.17 0.01 0.47 -0.75 4.35 3.90 3hcsB1 LEU 128 HB2 -0.11 0.13 0.07 -0.04 1.64 1.69 3hcsB1 LEU 128 HB3 -0.13 -0.12 0.13 -0.04 1.64 1.48 3hcsB1 LEU 128 HG -0.04 0.18 0.05 -0.04 1.64 1.78 3hcsB1 LEU 128 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 3hcsB1 LEU 128 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 3hcsB1 SER 129 H -0.14 0.42 -0.51 -0.55 8.46 7.68 3hcsB1 SER 129 HA -0.11 0.06 0.88 -0.75 4.49 4.57 3hcsB1 SER 129 HB2 -0.07 -0.08 0.15 -0.04 3.95 3.90 3hcsB1 SER 129 HB3 -0.11 0.03 0.06 -0.04 3.93 3.88 3hcsB1 LEU 130 H -0.06 0.31 -0.19 -0.55 8.37 7.88 3hcsB1 LEU 130 HA 0.01 0.03 0.53 -0.75 4.35 4.17 3hcsB1 LEU 130 HB2 0.11 0.25 0.25 -0.04 1.64 2.21 3hcsB1 LEU 130 HB3 0.35 0.05 -0.06 -0.04 1.64 1.93 3hcsB1 LEU 130 HG -0.01 0.01 0.02 -0.04 1.64 1.62 3hcsB1 LEU 130 HD13 -0.13 0.11 -0.01 -0.04 0.93 0.86 3hcsB1 LEU 130 HD23 -0.37 -0.04 0.07 -0.04 0.89 0.51 3hcsB1 MET 131 H 0.05 0.12 0.17 -0.55 8.47 8.25 3hcsB1 MET 131 HA -0.01 0.07 0.34 -0.75 4.52 4.17 3hcsB1 MET 131 HB2 0.03 0.13 0.18 -0.04 2.15 2.45 3hcsB1 MET 131 HB3 0.00 0.03 0.00 -0.04 2.03 2.02 3hcsB1 MET 131 HG2 0.01 -0.02 0.09 -0.04 2.63 2.67 3hcsB1 MET 131 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 3hcsB1 MET 131 HE3 -0.00 0.01 -0.18 -0.04 2.10 1.89 3hcsB1 VAL 132 H -0.07 0.84 0.44 -0.55 8.24 8.90 3hcsB1 VAL 132 HA -0.16 0.16 1.03 -0.75 4.13 4.39 3hcsB1 VAL 132 HB -0.34 0.07 0.01 -0.04 2.12 1.82 3hcsB1 VAL 132 HG13 -0.77 0.00 -0.25 -0.04 0.97 -0.09 3hcsB1 VAL 132 HG23 -0.16 -0.01 -0.15 -0.04 0.95 0.59 3hcsB1 LYS 133 H -0.12 0.61 0.26 -0.55 8.42 8.62 3hcsB1 LYS 133 HA -0.05 0.17 0.84 -0.75 4.32 4.52 3hcsB1 LYS 133 HB2 -0.05 -0.06 0.01 -0.04 1.87 1.73 3hcsB1 LYS 133 HB3 -0.04 0.10 -0.01 -0.04 1.79 1.80 3hcsB1 LYS 133 HG2 -0.03 0.01 -0.13 -0.04 1.46 1.27 3hcsB1 LYS 133 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 3hcsB1 LYS 133 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.51 3hcsB1 LYS 133 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.57 3hcsB1 LYS 133 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 3hcsB1 LYS 133 HE3 -0.00 0.02 -0.16 -0.04 2.99 2.81 3hcsB1 CYS 134 H -0.02 0.50 0.17 -0.55 8.50 8.60 3hcsB1 CYS 134 HA 0.03 0.06 0.54 -0.75 4.58 4.46 3hcsB1 CYS 134 HB2 0.09 0.00 0.05 -0.04 2.97 3.08 3hcsB1 CYS 134 HB3 0.08 -0.00 0.05 -0.04 2.97 3.06 3hcsB1 PRO 135 HA -0.00 0.14 0.51 -0.51 4.44 4.58 3hcsB1 PRO 135 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 3hcsB1 PRO 135 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 3hcsB1 PRO 135 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 3hcsB1 PRO 135 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 3hcsB1 PRO 135 HD2 0.07 0.02 0.24 -0.04 3.68 3.97 3hcsB1 PRO 135 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 3hcsB1 ASN 136 H 0.07 0.01 -0.20 -0.55 8.53 7.87 3hcsB1 ASN 136 HA 0.06 0.05 0.52 -0.75 4.76 4.64 3hcsB1 ASN 136 HB2 0.18 -0.11 -0.06 -0.04 2.88 2.84 3hcsB1 ASN 136 HB3 0.20 0.24 -0.24 -0.04 2.79 2.94 3hcsB1 ASN 136 HD21 0.06 0.10 0.04 -0.04 7.03 7.18 3hcsB1 ASN 136 HD22 0.15 -0.11 -0.05 -0.04 7.74 7.68 3hcsB1 GLU 137 H 0.06 0.11 0.21 -0.55 8.60 8.44 3hcsB1 GLU 137 HA -0.01 0.07 0.44 -0.75 4.29 4.03 3hcsB1 GLU 137 HB2 0.08 -0.02 0.21 -0.04 2.09 2.32 3hcsB1 GLU 137 HB3 0.07 0.01 -0.01 -0.04 1.99 2.01 3hcsB1 GLU 137 HG2 0.02 0.07 0.10 -0.04 2.34 2.48 3hcsB1 GLU 137 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 3hcsB1 GLY 138 H -0.11 0.20 0.14 -0.55 8.43 8.11 3hcsB1 GLY 138 HA2 -0.18 0.00 0.35 -0.51 4.01 3.67 3hcsB1 GLY 138 HA3 -0.19 0.12 0.69 -0.51 4.01 4.13 3hcsB1 CYS 139 H -0.44 0.45 -0.44 -0.55 8.50 7.53 3hcsB1 CYS 139 HA -0.90 0.01 0.57 -0.75 4.58 3.50 3hcsB1 CYS 139 HB2 -0.14 -0.08 -0.03 -0.04 2.97 2.68 3hcsB1 CYS 139 HB3 -0.07 0.21 0.03 -0.04 2.97 3.10 3hcsB1 LEU 140 H -0.33 0.08 0.20 -0.55 8.37 7.77 3hcsB1 LEU 140 HA -0.14 0.28 0.89 -0.75 4.35 4.63 3hcsB1 LEU 140 HB2 -0.21 -0.03 0.08 -0.04 1.64 1.43 3hcsB1 LEU 140 HB3 -0.13 0.00 0.15 -0.04 1.64 1.62 3hcsB1 LEU 140 HG -0.21 0.10 -0.23 -0.04 1.64 1.25 3hcsB1 LEU 140 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.76 3hcsB1 LEU 140 HD23 -0.12 0.07 -0.12 -0.04 0.89 0.68 3hcsB1 HIS 141 H -0.12 -0.04 0.01 -0.55 8.41 7.71 3hcsB1 HIS 141 HA -0.08 0.07 0.46 -0.75 4.63 4.34 3hcsB1 HIS 141 HB2 -0.18 -0.07 0.08 -0.04 3.26 3.05 3hcsB1 HIS 141 HB3 -0.28 0.09 -0.09 -0.04 3.20 2.88 3hcsB1 HIS 141 HD2 -0.06 0.07 0.04 -0.04 6.97 6.98 3hcsB1 HIS 141 HE1 0.17 0.01 0.02 -0.04 7.75 7.90 3hcsB1 LYS 142 H 0.02 0.20 0.28 -0.55 8.42 8.37 3hcsB1 LYS 142 HA -0.04 0.33 1.00 -0.75 4.32 4.86 3hcsB1 LYS 142 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 3hcsB1 LYS 142 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 3hcsB1 LYS 142 HG2 -0.03 0.09 -0.26 -0.04 1.46 1.23 3hcsB1 LYS 142 HG3 -0.03 -0.02 -0.13 -0.04 1.46 1.24 3hcsB1 LYS 142 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.56 3hcsB1 LYS 142 HD3 -0.01 0.00 -0.13 -0.04 1.68 1.50 3hcsB1 LYS 142 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3hcsB1 LYS 142 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.85 3hcsB1 MET 143 H -0.05 0.73 0.35 -0.55 8.47 8.95 3hcsB1 MET 143 HA -0.00 0.10 0.60 -0.75 4.52 4.46 3hcsB1 MET 143 HB2 0.03 -0.07 0.07 -0.04 2.15 2.15 3hcsB1 MET 143 HB3 -0.07 0.05 -0.34 -0.04 2.03 1.63 3hcsB1 MET 143 HG2 -0.05 0.03 -0.24 -0.04 2.63 2.32 3hcsB1 MET 143 HG3 0.01 0.14 -0.39 -0.04 2.56 2.28 3hcsB1 MET 143 HE3 -0.29 -0.03 -0.32 -0.04 2.10 1.42 3hcsB1 GLU 144 H 0.07 0.11 0.12 -0.55 8.60 8.35 3hcsB1 GLU 144 HA -0.04 0.26 0.23 -0.75 4.29 3.98 3hcsB1 GLU 144 HB2 -0.08 -0.10 0.13 -0.04 2.09 2.00 3hcsB1 GLU 144 HB3 -0.14 0.16 0.09 -0.04 1.99 2.06 3hcsB1 GLU 144 HG2 -0.03 0.29 -0.05 -0.04 2.34 2.50 3hcsB1 GLU 144 HG3 0.02 -0.09 0.03 -0.04 2.34 2.26 3hcsB1 LEU 145 H -0.09 0.63 0.12 -0.55 8.37 8.48 3hcsB1 LEU 145 HA -0.16 -0.00 0.35 -0.75 4.35 3.78 3hcsB1 LEU 145 HB2 -0.16 0.11 0.13 -0.04 1.64 1.68 3hcsB1 LEU 145 HB3 -0.16 0.03 0.20 -0.04 1.64 1.67 3hcsB1 LEU 145 HG -0.41 -0.05 -0.24 -0.04 1.64 0.89 3hcsB1 LEU 145 HD13 -0.35 -0.03 0.01 -0.04 0.93 0.52 3hcsB1 LEU 145 HD23 -0.73 0.00 -0.10 -0.04 0.89 0.02 3hcsB1 ARG 146 H -0.19 0.59 -0.09 -0.55 8.46 8.21 3hcsB1 ARG 146 HA -0.12 0.01 0.42 -0.75 4.34 3.89 3hcsB1 ARG 146 HB2 -0.18 -0.04 0.11 -0.04 1.90 1.74 3hcsB1 ARG 146 HB3 -0.17 -0.01 0.15 -0.04 1.80 1.73 3hcsB1 ARG 146 HG2 -0.34 0.22 0.06 -0.04 1.67 1.57 3hcsB1 ARG 146 HG3 -0.92 -0.03 -0.21 -0.04 1.67 0.47 3hcsB1 ARG 146 HD2 -0.29 -0.04 -0.05 -0.04 3.22 2.81 3hcsB1 ARG 146 HD3 -0.19 -0.01 -0.04 -0.04 3.22 2.94 3hcsB1 HIS 147 H -0.09 0.67 -0.47 -0.55 8.41 7.97 3hcsB1 HIS 147 HA 0.00 0.15 0.90 -0.75 4.63 4.92 3hcsB1 HIS 147 HB2 -0.03 0.14 0.04 -0.04 3.26 3.37 3hcsB1 HIS 147 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 3hcsB1 HIS 147 HD2 -0.00 0.05 -0.06 -0.04 6.97 6.91 3hcsB1 HIS 147 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 3hcsB1 LEU 148 H -0.00 0.51 -0.09 -0.55 8.37 8.24 3hcsB1 LEU 148 HA 0.08 0.03 0.30 -0.75 4.35 4.00 3hcsB1 LEU 148 HB2 -0.05 0.05 0.03 -0.04 1.64 1.62 3hcsB1 LEU 148 HB3 -0.03 0.11 0.14 -0.04 1.64 1.81 3hcsB1 LEU 148 HG 0.03 -0.03 -0.27 -0.04 1.64 1.32 3hcsB1 LEU 148 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 3hcsB1 LEU 148 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.76 3hcsB1 GLU 149 H 0.03 0.22 -0.18 -0.55 8.60 8.13 3hcsB1 GLU 149 HA 0.03 0.07 0.37 -0.75 4.29 4.00 3hcsB1 GLU 149 HB2 0.04 0.03 0.07 -0.04 2.09 2.18 3hcsB1 GLU 149 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 3hcsB1 GLU 149 HG2 0.02 0.02 -0.17 -0.04 2.34 2.16 3hcsB1 GLU 149 HG3 0.02 0.00 0.01 -0.04 2.34 2.34 3hcsB1 ASP 150 H 0.07 0.16 -0.22 -0.55 8.40 7.86 3hcsB1 ASP 150 HA 0.02 0.08 0.43 -0.75 4.63 4.40 3hcsB1 ASP 150 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 3hcsB1 ASP 150 HB3 0.10 0.09 0.06 -0.04 2.70 2.91 3hcsB1 HIS 151 H 0.15 0.41 -0.29 -0.55 8.41 8.13 3hcsB1 HIS 151 HA 0.06 0.04 0.40 -0.75 4.63 4.38 3hcsB1 HIS 151 HB2 -0.00 0.03 0.04 -0.04 3.26 3.29 3hcsB1 HIS 151 HB3 0.02 0.12 0.13 -0.04 3.20 3.43 3hcsB1 HIS 151 HD2 0.04 0.03 -0.12 -0.04 6.97 6.88 3hcsB1 HIS 151 HE1 -0.13 -0.02 -0.01 -0.04 7.75 7.54 3hcsB1 GLN 152 H 0.03 0.64 -0.04 -0.55 8.47 8.55 3hcsB1 GLN 152 HA -0.13 -0.08 0.44 -0.75 4.36 3.84 3hcsB1 GLN 152 HB2 -0.01 0.14 0.13 -0.04 2.15 2.38 3hcsB1 GLN 152 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 3hcsB1 GLN 152 HG2 0.07 -0.12 0.07 -0.04 2.40 2.38 3hcsB1 GLN 152 HG3 0.07 0.33 0.11 -0.04 2.39 2.86 3hcsB1 GLN 152 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 3hcsB1 GLN 152 HE22 0.04 -0.08 0.04 -0.04 7.69 7.65 3hcsB1 ALA 153 H -0.12 0.32 -0.49 -0.55 8.40 7.56 3hcsB1 ALA 153 HA -0.16 0.07 0.50 -0.75 4.34 3.99 3hcsB1 ALA 153 HB3 -0.28 0.03 0.10 -0.04 1.41 1.21 3hcsB1 HIS 154 H -0.18 0.42 -0.34 -0.55 8.41 7.76 3hcsB1 HIS 154 HA -0.05 0.20 0.91 -0.75 4.63 4.93 3hcsB1 HIS 154 HB2 -0.09 0.04 0.06 -0.04 3.26 3.22 3hcsB1 HIS 154 HB3 -0.05 -0.09 0.09 -0.04 3.20 3.11 3hcsB1 HIS 154 HD2 -0.02 0.07 -0.05 -0.04 6.97 6.93 3hcsB1 HIS 154 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 3hcsB1 CYS 155 H -0.24 0.27 0.10 -0.55 8.50 8.07 3hcsB1 CYS 155 HA -0.05 -0.02 0.45 -0.75 4.58 4.21 3hcsB1 CYS 155 HB2 -0.51 0.09 0.06 -0.04 2.97 2.57 3hcsB1 CYS 155 HB3 -0.05 0.09 0.17 -0.04 2.97 3.13 3hcsB1 GLU 156 H 0.11 0.13 0.22 -0.55 8.60 8.51 3hcsB1 GLU 156 HA -0.01 0.20 0.46 -0.75 4.29 4.19 3hcsB1 GLU 156 HB2 -0.46 -0.01 -0.01 -0.04 2.09 1.57 3hcsB1 GLU 156 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.00 3hcsB1 GLU 156 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 3hcsB1 GLU 156 HG3 0.02 0.15 0.09 -0.04 2.34 2.55 3hcsB1 PHE 157 H 0.29 0.03 -0.32 -0.55 8.34 7.78 3hcsB1 PHE 157 HA 0.29 0.13 0.72 -0.75 4.62 5.01 3hcsB1 PHE 157 HB2 0.13 -0.06 -0.10 -0.04 3.15 3.08 3hcsB1 PHE 157 HB3 0.14 0.28 0.01 -0.04 3.06 3.45 3hcsB1 PHE 157 HD2 0.19 0.03 0.01 -0.04 7.28 7.47 3hcsB1 PHE 157 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 3hcsB1 PHE 157 HZ -0.08 0.03 -0.06 -0.04 7.32 7.16 3hcsB1 ALA 158 H 0.10 0.30 -0.33 -0.55 8.40 7.92 3hcsB1 ALA 158 HA 0.08 0.00 0.60 -0.75 4.34 4.26 3hcsB1 ALA 158 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 3hcsB1 LEU 159 H 0.02 0.06 0.18 -0.55 8.37 8.08 3hcsB1 LEU 159 HA -0.02 0.06 0.23 -0.75 4.35 3.87 3hcsB1 LEU 159 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 3hcsB1 LEU 159 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3hcsB1 LEU 159 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 3hcsB1 LEU 159 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 3hcsB1 LEU 159 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.57 3hcsB1 MET 160 H -0.01 0.25 0.30 -0.55 8.47 8.46 3hcsB1 MET 160 HA -0.00 0.07 0.60 -0.75 4.52 4.44 3hcsB1 MET 160 HB2 -0.00 0.13 -0.18 -0.04 2.15 2.06 3hcsB1 MET 160 HB3 0.01 0.02 -0.05 -0.04 2.03 1.97 3hcsB1 MET 160 HG2 0.02 0.10 -0.15 -0.04 2.63 2.56 3hcsB1 MET 160 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 3hcsB1 MET 160 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 3hcsB1 ASP 161 H 0.01 0.16 0.09 -0.55 8.40 8.11 3hcsB1 ASP 161 HA 0.03 0.26 0.63 -0.75 4.63 4.79 3hcsB1 ASP 161 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 3hcsB1 ASP 161 HB3 0.02 0.05 -0.17 -0.04 2.70 2.56 3hcsB1 CYS 162 H 0.17 0.74 0.14 -0.55 8.50 9.00 3hcsB1 CYS 162 HA 0.11 0.15 0.47 -0.75 4.58 4.55 3hcsB1 CYS 162 HB2 0.28 0.12 0.08 -0.04 2.97 3.41 3hcsB1 CYS 162 HB3 0.26 -0.12 0.17 -0.04 2.97 3.24 3hcsB1 PRO 163 HA 0.03 0.13 0.38 -0.51 4.44 4.47 3hcsB1 PRO 163 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 3hcsB1 PRO 163 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3hcsB1 PRO 163 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 3hcsB1 PRO 163 HG3 0.00 0.06 0.06 -0.04 2.03 2.12 3hcsB1 PRO 163 HD2 0.05 0.00 0.23 -0.04 3.68 3.92 3hcsB1 PRO 163 HD3 0.03 0.25 0.24 -0.04 3.65 4.13 3hcsB1 GLN 164 H 0.06 -0.10 -0.52 -0.55 8.47 7.36 3hcsB1 GLN 164 HA 0.03 0.35 1.07 -0.75 4.36 5.05 3hcsB1 GLN 164 HB2 0.02 -0.08 -0.05 -0.04 2.15 2.00 3hcsB1 GLN 164 HB3 0.03 -0.03 -0.24 -0.04 2.02 1.73 3hcsB1 GLN 164 HG2 -0.00 0.03 -0.14 -0.04 2.40 2.24 3hcsB1 GLN 164 HG3 0.01 0.08 -0.03 -0.04 2.39 2.41 3hcsB1 GLN 164 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.82 3hcsB1 GLN 164 HE22 0.00 0.06 -0.10 -0.04 7.69 7.62 3hcsB1 CYS 165 H 0.12 -0.04 0.03 -0.55 8.50 8.06 3hcsB1 CYS 165 HA 0.07 0.31 0.93 -0.75 4.58 5.13 3hcsB1 CYS 165 HB2 0.12 0.08 0.16 -0.04 2.97 3.28 3hcsB1 CYS 165 HB3 0.13 -0.08 -0.03 -0.04 2.97 2.95 3hcsB1 GLN 166 H 0.08 0.30 0.01 -0.55 8.47 8.32 3hcsB1 GLN 166 HA 0.04 0.16 0.27 -0.75 4.36 4.08 3hcsB1 GLN 166 HB2 0.02 0.12 0.07 -0.04 2.15 2.32 3hcsB1 GLN 166 HB3 0.01 -0.04 0.08 -0.04 2.02 2.04 3hcsB1 GLN 166 HG2 0.03 0.01 -0.74 -0.04 2.40 1.65 3hcsB1 GLN 166 HG3 0.02 -0.01 -0.17 -0.04 2.39 2.19 3hcsB1 GLN 166 HE21 0.03 0.19 -0.34 -0.04 6.97 6.81 3hcsB1 GLN 166 HE22 0.03 0.08 -0.52 -0.04 7.69 7.24 3hcsB1 ARG 167 H 0.12 -0.09 -0.57 -0.55 8.46 7.36 3hcsB1 ARG 167 HA -0.10 0.17 0.57 -0.75 4.34 4.23 3hcsB1 ARG 167 HB2 0.16 -0.13 0.03 -0.04 1.90 1.92 3hcsB1 ARG 167 HB3 -0.38 0.11 0.06 -0.04 1.80 1.55 3hcsB1 ARG 167 HG2 -0.03 0.05 0.02 -0.04 1.67 1.67 3hcsB1 ARG 167 HG3 0.07 0.04 -0.00 -0.04 1.67 1.74 3hcsB1 ARG 167 HD2 0.13 -0.05 0.01 -0.04 3.22 3.27 3hcsB1 ARG 167 HD3 -0.05 0.03 0.03 -0.04 3.22 3.18 3hcsB1 PRO 168 HA -0.14 0.34 0.75 -0.51 4.44 4.88 3hcsB1 PRO 168 HB2 -0.16 -0.03 -0.03 -0.04 2.28 2.01 3hcsB1 PRO 168 HB3 -0.12 0.03 -0.01 -0.04 2.02 1.89 3hcsB1 PRO 168 HG2 -0.31 0.00 0.13 -0.04 2.03 1.81 3hcsB1 PRO 168 HG3 -0.15 0.04 0.07 -0.04 2.03 1.95 3hcsB1 PRO 168 HD2 -0.27 0.06 0.25 -0.04 3.68 3.68 3hcsB1 PRO 168 HD3 -0.14 0.22 0.20 -0.04 3.65 3.88 3hcsB1 PHE 169 H -0.01 0.68 0.41 -0.55 8.34 8.87 3hcsB1 PHE 169 HA -0.12 0.09 0.66 -0.75 4.62 4.49 3hcsB1 PHE 169 HB2 -0.10 0.01 -0.09 -0.04 3.15 2.93 3hcsB1 PHE 169 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.92 3hcsB1 PHE 169 HD2 -0.16 0.01 -0.12 -0.04 7.28 6.97 3hcsB1 PHE 169 HE2 -0.27 -0.07 -0.08 -0.04 7.38 6.92 3hcsB1 PHE 169 HZ -0.36 -0.02 -0.07 -0.04 7.32 6.84 3hcsB1 GLN 170 H -0.10 0.11 0.11 -0.55 8.47 8.04 3hcsB1 GLN 170 HA -0.08 0.23 0.30 -0.75 4.36 4.06 3hcsB1 GLN 170 HB2 -0.71 -0.08 0.12 -0.04 2.15 1.45 3hcsB1 GLN 170 HB3 -0.28 0.07 0.07 -0.04 2.02 1.84 3hcsB1 GLN 170 HG2 0.04 0.13 -0.13 -0.04 2.40 2.41 3hcsB1 GLN 170 HG3 -0.03 -0.08 0.01 -0.04 2.39 2.25 3hcsB1 GLN 170 HE21 0.43 0.27 0.12 -0.04 6.97 7.75 3hcsB1 GLN 170 HE22 0.29 0.39 0.18 -0.04 7.69 8.51 3hcsB1 LYS 171 H -0.07 0.51 0.07 -0.55 8.42 8.38 3hcsB1 LYS 171 HA -0.07 -0.01 0.35 -0.75 4.32 3.84 3hcsB1 LYS 171 HB2 -0.02 0.20 0.12 -0.04 1.87 2.12 3hcsB1 LYS 171 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 3hcsB1 LYS 171 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.27 3hcsB1 LYS 171 HG3 -0.02 -0.08 0.07 -0.04 1.46 1.39 3hcsB1 LYS 171 HD2 0.00 0.12 -0.15 -0.04 1.69 1.62 3hcsB1 LYS 171 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 3hcsB1 LYS 171 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.83 3hcsB1 LYS 171 HE3 -0.01 0.09 -0.03 -0.04 2.99 2.99 3hcsB1 PHE 172 H -0.20 0.42 -0.10 -0.55 8.34 7.91 3hcsB1 PHE 172 HA -0.07 0.08 0.45 -0.75 4.62 4.32 3hcsB1 PHE 172 HB2 -0.11 -0.01 0.09 -0.04 3.15 3.09 3hcsB1 PHE 172 HB3 -0.26 -0.01 0.10 -0.04 3.06 2.85 3hcsB1 PHE 172 HD2 -0.23 0.08 -0.26 -0.04 7.28 6.84 3hcsB1 PHE 172 HE2 0.06 0.02 -0.04 -0.04 7.38 7.39 3hcsB1 PHE 172 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 3hcsB1 HIS 173 H -0.49 0.46 -0.37 -0.55 8.41 7.46 3hcsB1 HIS 173 HA -0.02 0.15 0.79 -0.75 4.63 4.80 3hcsB1 HIS 173 HB2 -0.38 -0.01 -0.01 -0.04 3.26 2.82 3hcsB1 HIS 173 HB3 -0.37 0.11 0.04 -0.04 3.20 2.93 3hcsB1 HIS 173 HD2 0.05 0.04 0.02 -0.04 6.97 7.04 3hcsB1 HIS 173 HE1 -0.14 0.03 -0.04 -0.04 7.75 7.55 3hcsB1 ILE 174 H -0.12 0.37 -0.20 -0.55 8.25 7.74 3hcsB1 ILE 174 HA -0.14 -0.00 0.25 -0.75 4.18 3.54 3hcsB1 ILE 174 HB -0.05 0.08 0.05 -0.04 1.89 1.94 3hcsB1 ILE 174 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.44 3hcsB1 ILE 174 HG13 -0.04 -0.07 -0.18 -0.04 1.21 0.87 3hcsB1 ILE 174 HG23 -0.05 0.10 0.07 -0.04 0.93 1.02 3hcsB1 ILE 174 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 3hcsB1 ASN 175 H -0.10 0.24 -0.17 -0.55 8.53 7.96 3hcsB1 ASN 175 HA -0.10 0.04 0.31 -0.75 4.76 4.26 3hcsB1 ASN 175 HB2 -0.07 0.03 0.03 -0.04 2.88 2.82 3hcsB1 ASN 175 HB3 -0.07 0.02 -0.01 -0.04 2.79 2.70 3hcsB1 ASN 175 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 3hcsB1 ASN 175 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 3hcsB1 ILE 176 H -0.22 0.20 -0.24 -0.55 8.25 7.44 3hcsB1 ILE 176 HA -0.16 0.06 0.45 -0.75 4.18 3.78 3hcsB1 ILE 176 HB -0.50 0.13 0.14 -0.04 1.89 1.62 3hcsB1 ILE 176 HG12 -0.06 0.01 0.03 -0.04 1.49 1.43 3hcsB1 ILE 176 HG13 -0.08 -0.06 0.03 -0.04 1.21 1.05 3hcsB1 ILE 176 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 3hcsB1 ILE 176 HD13 0.06 0.01 0.04 -0.04 0.88 0.95 3hcsB1 HIS 177 H -0.52 0.58 -0.11 -0.55 8.41 7.81 3hcsB1 HIS 177 HA -0.35 -0.00 0.45 -0.75 4.63 3.98 3hcsB1 HIS 177 HB2 -0.75 0.02 0.03 -0.04 3.26 2.52 3hcsB1 HIS 177 HB3 -0.56 0.12 0.13 -0.04 3.20 2.84 3hcsB1 HIS 177 HD2 -0.31 -0.02 -0.13 -0.04 6.97 6.47 3hcsB1 HIS 177 HE1 0.02 0.06 -0.10 -0.04 7.75 7.69 3hcsB1 ILE 178 H -0.19 0.74 0.05 -0.55 8.25 8.30 3hcsB1 ILE 178 HA -0.24 -0.08 0.40 -0.75 4.18 3.51 3hcsB1 ILE 178 HB -0.11 0.07 0.12 -0.04 1.89 1.92 3hcsB1 ILE 178 HG12 -0.02 -0.12 0.06 -0.04 1.49 1.37 3hcsB1 ILE 178 HG13 -0.04 0.06 0.07 -0.04 1.21 1.27 3hcsB1 ILE 178 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.65 3hcsB1 ILE 178 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 3hcsB1 LEU 179 H -0.18 0.47 -0.17 -0.55 8.37 7.94 3hcsB1 LEU 179 HA -0.14 0.17 0.79 -0.75 4.35 4.42 3hcsB1 LEU 179 HB2 -0.12 0.07 0.09 -0.04 1.64 1.64 3hcsB1 LEU 179 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 3hcsB1 LEU 179 HG -0.09 -0.05 0.01 -0.04 1.64 1.47 3hcsB1 LEU 179 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 3hcsB1 LEU 179 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.77 3hcsB1 LYS 180 H -0.23 0.39 -0.00 -0.55 8.42 8.03 3hcsB1 LYS 180 HA -0.22 0.29 1.25 -0.75 4.32 4.89 3hcsB1 LYS 180 HB2 -0.14 0.06 0.06 -0.04 1.87 1.81 3hcsB1 LYS 180 HB3 -0.13 -0.05 0.07 -0.04 1.79 1.64 3hcsB1 LYS 180 HG2 -0.11 0.03 -0.11 -0.04 1.46 1.23 3hcsB1 LYS 180 HG3 -0.13 -0.08 -0.18 -0.04 1.46 1.04 3hcsB1 LYS 180 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 3hcsB1 LYS 180 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.56 3hcsB1 LYS 180 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3hcsB1 LYS 180 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 3hcsB1 ASP 181 H -0.31 0.27 0.23 -0.55 8.40 8.05 3hcsB1 ASP 181 HA -0.17 0.27 1.13 -0.75 4.63 5.11 3hcsB1 ASP 181 HB2 -0.16 -0.03 0.09 -0.04 2.71 2.56 3hcsB1 ASP 181 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.65 3hcsB1 CYS 182 H -0.55 0.57 0.17 -0.55 8.50 8.15 3hcsB1 CYS 182 HA -0.24 0.08 0.46 -0.75 4.58 4.12 3hcsB1 CYS 182 HB2 -0.74 0.04 0.01 -0.04 2.97 2.24 3hcsB1 CYS 182 HB3 -0.26 0.11 0.15 -0.04 2.97 2.93 3hcsB1 PRO 183 HA 0.16 0.11 0.44 -0.51 4.44 4.64 3hcsB1 PRO 183 HB2 0.08 0.00 0.05 -0.04 2.28 2.37 3hcsB1 PRO 183 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 3hcsB1 PRO 183 HG2 0.10 0.02 0.11 -0.04 2.03 2.22 3hcsB1 PRO 183 HG3 0.09 0.14 0.13 -0.04 2.03 2.34 3hcsB1 PRO 183 HD2 0.11 0.00 0.22 -0.04 3.68 3.98 3hcsB1 PRO 183 HD3 0.07 0.29 0.30 -0.04 3.65 4.27 3hcsB1 ARG 184 H 0.04 0.05 -0.36 -0.55 8.46 7.64 3hcsB1 ARG 184 HA 0.05 0.10 0.73 -0.75 4.34 4.46 3hcsB1 ARG 184 HB2 0.04 -0.11 -0.24 -0.04 1.90 1.55 3hcsB1 ARG 184 HB3 0.03 0.08 0.08 -0.04 1.80 1.94 3hcsB1 ARG 184 HG2 0.06 -0.09 -0.08 -0.04 1.67 1.52 3hcsB1 ARG 184 HG3 0.05 0.17 -0.00 -0.04 1.67 1.85 3hcsB1 ARG 184 HD2 0.04 -0.02 -0.30 -0.04 3.22 2.90 3hcsB1 ARG 184 HD3 0.04 0.02 -0.07 -0.04 3.22 3.17 3hcsB1 ARG 185 H -0.01 0.40 -0.35 -0.55 8.46 7.95 3hcsB1 ARG 185 HA -0.03 -0.02 0.40 -0.75 4.34 3.93 3hcsB1 ARG 185 HB2 -0.08 0.09 0.10 -0.04 1.90 1.96 3hcsB1 ARG 185 HB3 -0.13 -0.02 0.13 -0.04 1.80 1.75 3hcsB1 ARG 185 HG2 -0.02 0.02 0.01 -0.04 1.67 1.65 3hcsB1 ARG 185 HG3 -0.01 -0.04 -0.27 -0.04 1.67 1.31 3hcsB1 ARG 185 HD2 -0.25 -0.01 -0.13 -0.04 3.22 2.78 3hcsB1 ARG 185 HD3 -0.21 0.06 -0.22 -0.04 3.22 2.81 3hcsB1 GLN 186 H -0.01 0.06 0.18 -0.55 8.47 8.16 3hcsB1 GLN 186 HA 0.01 0.26 0.55 -0.75 4.36 4.42 3hcsB1 GLN 186 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.19 3hcsB1 GLN 186 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.91 3hcsB1 GLN 186 HG2 -0.00 0.03 0.03 -0.04 2.40 2.41 3hcsB1 GLN 186 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.30 3hcsB1 GLN 186 HE21 -0.02 -0.07 -0.44 -0.04 6.97 6.41 3hcsB1 GLN 186 HE22 -0.02 -0.03 -0.20 -0.04 7.69 7.40 3hcsB1 VAL 187 H 0.01 0.70 0.38 -0.55 8.24 8.78 3hcsB1 VAL 187 HA 0.01 0.14 0.82 -0.75 4.13 4.35 3hcsB1 VAL 187 HB 0.07 -0.00 0.04 -0.04 2.12 2.18 3hcsB1 VAL 187 HG13 0.15 0.03 -0.23 -0.04 0.97 0.88 3hcsB1 VAL 187 HG23 0.07 0.02 -0.17 -0.04 0.95 0.82 3hcsB1 SER 188 H -0.00 0.14 0.12 -0.55 8.46 8.17 3hcsB1 SER 188 HA -0.05 0.37 0.80 -0.75 4.49 4.85 3hcsB1 SER 188 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 3hcsB1 SER 188 HB3 -0.02 0.04 -0.13 -0.04 3.93 3.79 3hcsB1 CYS 189 H -0.06 0.50 0.12 -0.55 8.50 8.51 3hcsB1 CYS 189 HA -0.01 0.14 0.65 -0.75 4.58 4.60 3hcsB1 CYS 189 HB2 -0.10 0.18 0.07 -0.04 2.97 3.08 3hcsB1 CYS 189 HB3 0.01 -0.19 0.22 -0.04 2.97 2.96 3hcsB1 ASP 190 H 0.02 0.20 0.18 -0.55 8.40 8.25 3hcsB1 ASP 190 HA 0.01 0.12 0.33 -0.75 4.63 4.34 3hcsB1 ASP 190 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 3hcsB1 ASP 190 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 3hcsB1 ASN 191 H 0.04 -0.07 -0.36 -0.55 8.53 7.59 3hcsB1 ASN 191 HA 0.02 0.28 1.00 -0.75 4.76 5.30 3hcsB1 ASN 191 HB2 0.04 0.01 0.15 -0.04 2.88 3.04 3hcsB1 ASN 191 HB3 0.02 -0.12 0.05 -0.04 2.79 2.70 3hcsB1 ASN 191 HD21 0.02 0.04 -0.00 -0.04 7.03 7.04 3hcsB1 ASN 191 HD22 0.03 0.03 0.04 -0.04 7.74 7.81 3hcsB1 CYS 192 H 0.06 -0.02 0.08 -0.55 8.50 8.07 3hcsB1 CYS 192 HA 0.03 0.31 0.96 -0.75 4.58 5.13 3hcsB1 CYS 192 HB2 0.04 0.02 0.14 -0.04 2.97 3.13 3hcsB1 CYS 192 HB3 0.05 0.22 0.04 -0.04 2.97 3.24 3hcsB1 ALA 193 H 0.02 0.31 -0.05 -0.55 8.40 8.13 3hcsB1 ALA 193 HA -0.00 0.10 0.28 -0.75 4.34 3.97 3hcsB1 ALA 193 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 3hcsB1 ALA 194 H 0.01 -0.08 -0.33 -0.55 8.40 7.45 3hcsB1 ALA 194 HA -0.01 0.11 0.45 -0.75 4.34 4.13 3hcsB1 ALA 194 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3hcsB1 SER 195 H -0.04 0.15 0.20 -0.55 8.46 8.22 3hcsB1 SER 195 HA -0.06 0.26 0.83 -0.75 4.49 4.77 3hcsB1 SER 195 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 3hcsB1 SER 195 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.93 3hcsB1 MET 196 H -0.06 0.66 0.32 -0.55 8.47 8.84 3hcsB1 MET 196 HA -0.04 0.12 0.69 -0.75 4.52 4.53 3hcsB1 MET 196 HB2 -0.08 -0.06 -0.00 -0.04 2.15 1.97 3hcsB1 MET 196 HB3 -0.18 0.04 -0.36 -0.04 2.03 1.48 3hcsB1 MET 196 HG2 -0.13 0.13 -0.12 -0.04 2.63 2.48 3hcsB1 MET 196 HG3 -0.09 0.12 -0.48 -0.04 2.56 2.06 3hcsB1 MET 196 HE3 -0.68 0.01 -0.22 -0.04 2.10 1.18 3hcsB1 ALA 197 H -0.02 0.11 0.11 -0.55 8.40 8.06 3hcsB1 ALA 197 HA 0.03 0.27 0.29 -0.75 4.34 4.17 3hcsB1 ALA 197 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 3hcsB1 PHE 198 H 0.16 0.55 0.11 -0.55 8.34 8.61 3hcsB1 PHE 198 HA -0.03 0.00 0.32 -0.75 4.62 4.16 3hcsB1 PHE 198 HB2 -0.04 0.13 0.05 -0.04 3.15 3.25 3hcsB1 PHE 198 HB3 -0.03 0.04 0.05 -0.04 3.06 3.08 3hcsB1 PHE 198 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 3hcsB1 PHE 198 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 3hcsB1 PHE 198 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 3hcsB1 GLU 199 H 0.08 0.58 -0.07 -0.55 8.60 8.65 3hcsB1 GLU 199 HA -0.12 0.06 0.49 -0.75 4.29 3.97 3hcsB1 GLU 199 HB2 0.02 -0.03 0.13 -0.04 2.09 2.16 3hcsB1 GLU 199 HB3 0.08 0.01 0.17 -0.04 1.99 2.21 3hcsB1 GLU 199 HG2 0.03 0.05 -0.03 -0.04 2.34 2.36 3hcsB1 GLU 199 HG3 0.00 -0.01 -0.26 -0.04 2.34 2.03 3hcsB1 ASP 200 H -0.06 0.53 -0.45 -0.55 8.40 7.87 3hcsB1 ASP 200 HA -0.04 0.12 0.69 -0.75 4.63 4.64 3hcsB1 ASP 200 HB2 -0.03 0.08 0.04 -0.04 2.71 2.76 3hcsB1 ASP 200 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.73 3hcsB1 LYS 201 H -0.22 0.49 -0.32 -0.55 8.42 7.81 3hcsB1 LYS 201 HA -0.07 0.05 0.28 -0.75 4.32 3.82 3hcsB1 LYS 201 HB2 -0.13 -0.05 -0.01 -0.04 1.87 1.64 3hcsB1 LYS 201 HB3 -0.29 0.13 0.09 -0.04 1.79 1.69 3hcsB1 LYS 201 HG2 -0.50 0.07 0.09 -0.04 1.46 1.08 3hcsB1 LYS 201 HG3 -0.19 -0.04 -0.23 -0.04 1.46 0.95 3hcsB1 LYS 201 HD2 -0.12 -0.05 -0.04 -0.04 1.69 1.44 3hcsB1 LYS 201 HD3 -0.63 0.06 0.02 -0.04 1.68 1.09 3hcsB1 LYS 201 HE2 -0.44 0.03 -0.00 -0.04 2.99 2.53 3hcsB1 LYS 201 HE3 -0.12 -0.05 -0.03 -0.04 2.99 2.74 3hcsB1 GLU 202 H -0.16 0.22 -0.14 -0.55 8.60 7.98 3hcsB1 GLU 202 HA -0.05 0.04 0.29 -0.75 4.29 3.81 3hcsB1 GLU 202 HB2 -0.09 0.03 0.09 -0.04 2.09 2.09 3hcsB1 GLU 202 HB3 -0.06 0.00 0.07 -0.04 1.99 1.96 3hcsB1 GLU 202 HG2 -0.03 0.03 -0.25 -0.04 2.34 2.05 3hcsB1 GLU 202 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.25 3hcsB1 ILE 203 H -0.03 0.13 -0.25 -0.55 8.25 7.55 3hcsB1 ILE 203 HA -0.02 0.02 0.30 -0.75 4.18 3.73 3hcsB1 ILE 203 HB 0.00 0.13 0.03 -0.04 1.89 2.01 3hcsB1 ILE 203 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 3hcsB1 ILE 203 HG13 -0.02 -0.05 0.04 -0.04 1.21 1.14 3hcsB1 ILE 203 HG23 0.00 0.01 -0.25 -0.04 0.93 0.65 3hcsB1 ILE 203 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.84 3hcsB1 HIS 204 H 0.08 0.38 -0.38 -0.55 8.41 7.94 3hcsB1 HIS 204 HA -0.02 0.05 0.25 -0.75 4.63 4.15 3hcsB1 HIS 204 HB2 -0.03 0.04 0.01 -0.04 3.26 3.24 3hcsB1 HIS 204 HB3 -0.04 0.11 0.06 -0.04 3.20 3.28 3hcsB1 HIS 204 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.85 3hcsB1 HIS 204 HE1 -0.01 -0.11 -0.01 -0.04 7.75 7.58 3hcsB1 ASP 205 H 0.04 0.50 -0.19 -0.55 8.40 8.20 3hcsB1 ASP 205 HA 0.01 -0.06 0.42 -0.75 4.63 4.25 3hcsB1 ASP 205 HB2 -0.01 0.14 0.16 -0.04 2.71 2.95 3hcsB1 ASP 205 HB3 -0.00 -0.08 0.05 -0.04 2.70 2.63 3hcsB1 GLN 206 H -0.03 0.34 -0.24 -0.55 8.47 7.99 3hcsB1 GLN 206 HA -0.04 0.03 0.53 -0.75 4.36 4.12 3hcsB1 GLN 206 HB2 -0.03 -0.05 0.19 -0.04 2.15 2.22 3hcsB1 GLN 206 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.95 3hcsB1 GLN 206 HG2 -0.03 0.24 0.13 -0.04 2.40 2.70 3hcsB1 GLN 206 HG3 -0.03 -0.00 0.12 -0.04 2.39 2.43 3hcsB1 GLN 206 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 3hcsB1 GLN 206 HE22 -0.02 0.00 0.05 -0.04 7.69 7.68 3hcsB1 ASN 207 H -0.14 0.28 -0.51 -0.55 8.53 7.62 3hcsB1 ASN 207 HA -0.08 0.01 0.41 -0.75 4.76 4.35 3hcsB1 ASN 207 HB2 -0.12 0.05 -0.20 -0.04 2.88 2.57 3hcsB1 ASN 207 HB3 -0.10 -0.08 0.16 -0.04 2.79 2.73 3hcsB1 ASN 207 HD21 -0.03 -0.15 0.00 -0.04 7.03 6.81 3hcsB1 ASN 207 HD22 -0.04 0.18 -0.20 -0.04 7.74 7.65 3hcsB1 CYS 208 H -0.14 0.06 0.10 -0.55 8.50 7.96 3hcsB1 CYS 208 HA -0.21 0.11 0.35 -0.75 4.58 4.08 3hcsB1 CYS 208 HB2 -0.07 -0.04 -0.05 -0.04 2.97 2.77 3hcsB1 CYS 208 HB3 -0.05 -0.40 -1.07 -0.04 2.97 1.41 3hcsB1 PRO 209 HA -0.02 -0.04 0.38 -0.51 4.44 4.25 3hcsB1 PRO 209 HB2 -0.00 -0.00 0.15 -0.04 2.28 2.38 3hcsB1 PRO 209 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 3hcsB1 PRO 209 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 3hcsB1 PRO 209 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 3hcsB1 PRO 209 HD2 -0.04 0.32 -0.71 -0.04 3.68 3.21 3hcsB1 PRO 209 HD3 -0.03 0.04 0.47 -0.04 3.65 4.09 3hcsB1 LEU 210 H -0.01 0.11 0.01 -0.55 8.37 7.93 3hcsB1 LEU 210 HA 0.00 0.15 0.51 -0.75 4.35 4.26 3hcsB1 LEU 210 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 3hcsB1 LEU 210 HB3 -0.00 0.04 0.07 -0.04 1.64 1.70 3hcsB1 LEU 210 HG -0.03 -0.03 -0.05 -0.04 1.64 1.48 3hcsB1 LEU 210 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 3hcsB1 LEU 210 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89