============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 1 0.840 -31.264 -34.037 -24.454 -99.200 -91.000 TRP 14 1.040 -31.514 -48.935 -13.140 -99.200 -91.000 TRP6 14 1.020 -30.479 -48.708 -11.029 -99.200 -91.000 TYR 15 0.840 -34.635 -55.891 -12.563 -99.200 -91.000 PHE 46 1.000 -25.576 -32.911 -19.745 -99.200 -91.000 PHE 50 1.000 -27.425 -18.590 -24.434 -99.200 -91.000 PHE 62 1.000 -24.448 -46.964 -18.191 -99.200 -91.000 HIS 81 0.900 -34.117 -31.397 -12.940 -99.200 -91.000 TRP 99 1.040 -19.408 -43.294 2.827 -99.200 -91.000 TRP6 99 1.020 -17.946 -43.820 4.612 -99.200 -91.000 PHE 113 1.000 -21.702 -28.953 -22.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6rA1 TYR 89 HA -0.17 -0.09 0.36 -0.75 4.56 3.90 3d6rA1 TYR 89 HB2 -0.06 -0.03 0.05 -0.04 3.06 2.98 3d6rA1 TYR 89 HB3 -0.08 -0.00 0.01 -0.04 2.98 2.86 3d6rA1 TYR 89 HD2 -0.06 -0.06 -0.20 -0.04 7.15 6.79 3d6rA1 TYR 89 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 3d6rA1 ILE 90 H -0.99 0.71 0.32 -0.55 8.25 7.73 3d6rA1 ILE 90 HA -0.37 0.19 0.91 -0.75 4.18 4.16 3d6rA1 ILE 90 HB -1.72 -0.03 0.10 -0.04 1.89 0.20 3d6rA1 ILE 90 HG12 -0.73 0.01 -0.14 -0.04 1.49 0.59 3d6rA1 ILE 90 HG13 -0.80 -0.04 -0.11 -0.04 1.21 0.23 3d6rA1 ILE 90 HG23 -0.29 -0.03 -0.11 -0.04 0.93 0.46 3d6rA1 ILE 90 HD13 -0.23 0.04 -0.13 -0.04 0.88 0.53 3d6rA1 THR 91 H -0.20 0.23 0.10 -0.55 8.28 7.86 3d6rA1 THR 91 HA -0.21 0.12 1.12 -0.75 4.39 4.68 3d6rA1 THR 91 HB -0.01 0.18 0.03 -0.04 4.32 4.48 3d6rA1 THR 91 HG23 0.09 -0.00 -0.18 -0.04 1.22 1.08 3d6rA1 ASP 92 H -0.08 0.55 0.14 -0.55 8.40 8.46 3d6rA1 ASP 92 HA -0.03 0.08 0.64 -0.75 4.63 4.57 3d6rA1 ASP 92 HB2 0.04 0.01 0.14 -0.04 2.71 2.86 3d6rA1 ASP 92 HB3 0.01 0.03 0.07 -0.04 2.70 2.76 3d6rA1 MET 93 H -0.01 0.07 -0.20 -0.55 8.47 7.79 3d6rA1 MET 93 HA -0.05 0.17 0.70 -0.75 4.52 4.59 3d6rA1 MET 93 HB2 0.06 -0.01 -0.07 -0.04 2.15 2.10 3d6rA1 MET 93 HB3 0.07 0.02 -0.10 -0.04 2.03 1.98 3d6rA1 MET 93 HG2 0.04 0.06 -0.18 -0.04 2.63 2.51 3d6rA1 MET 93 HG3 0.10 -0.16 -0.34 -0.04 2.56 2.12 3d6rA1 MET 93 HE3 0.09 -0.04 -0.17 -0.04 2.10 1.94 3d6rA1 SER 94 H -0.03 0.11 0.14 -0.55 8.46 8.13 3d6rA1 SER 94 HA 0.01 0.20 0.53 -0.75 4.49 4.47 3d6rA1 SER 94 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 3d6rA1 SER 94 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 3d6rA1 ILE 95 H 0.02 0.20 0.15 -0.55 8.25 8.07 3d6rA1 ILE 95 HA 0.04 0.15 0.40 -0.75 4.18 4.01 3d6rA1 ILE 95 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 3d6rA1 ILE 95 HG12 0.03 0.06 0.02 -0.04 1.49 1.56 3d6rA1 ILE 95 HG13 0.02 -0.05 0.08 -0.04 1.21 1.23 3d6rA1 ILE 95 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 3d6rA1 ILE 95 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3d6rA1 GLU 96 H 0.03 0.04 -0.15 -0.55 8.60 7.97 3d6rA1 GLU 96 HA 0.04 0.14 0.37 -0.75 4.29 4.09 3d6rA1 GLU 96 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 3d6rA1 GLU 96 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 3d6rA1 GLU 96 HG2 0.05 0.03 0.02 -0.04 2.34 2.39 3d6rA1 GLU 96 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 3d6rA1 GLU 97 H 0.04 -0.03 -0.35 -0.55 8.60 7.72 3d6rA1 GLU 97 HA 0.13 0.13 0.30 -0.75 4.29 4.10 3d6rA1 GLU 97 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 3d6rA1 GLU 97 HB3 0.19 0.07 -0.05 -0.04 1.99 2.16 3d6rA1 GLU 97 HG2 0.02 0.12 0.00 -0.04 2.34 2.44 3d6rA1 GLU 97 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 3d6rA1 ILE 98 H 0.08 0.41 -0.19 -0.55 8.25 8.00 3d6rA1 ILE 98 HA 0.09 0.07 0.38 -0.75 4.18 3.98 3d6rA1 ILE 98 HB 0.08 -0.07 -0.03 -0.04 1.89 1.84 3d6rA1 ILE 98 HG12 0.08 0.07 -0.07 -0.04 1.49 1.53 3d6rA1 ILE 98 HG13 0.08 -0.03 0.01 -0.04 1.21 1.23 3d6rA1 ILE 98 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 3d6rA1 ILE 98 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 3d6rA1 SER 99 H 0.07 0.22 -0.46 -0.55 8.46 7.74 3d6rA1 SER 99 HA 0.07 0.11 0.53 -0.75 4.49 4.45 3d6rA1 SER 99 HB2 0.05 -0.00 0.03 -0.04 3.95 3.99 3d6rA1 SER 99 HB3 0.05 -0.08 0.05 -0.04 3.93 3.90 3d6rA1 ARG 100 H 0.09 0.25 -0.26 -0.55 8.46 7.99 3d6rA1 ARG 100 HA 0.09 -0.11 0.39 -0.75 4.34 3.95 3d6rA1 ARG 100 HB2 0.11 0.13 0.17 -0.04 1.90 2.26 3d6rA1 ARG 100 HB3 0.12 0.01 0.03 -0.04 1.80 1.92 3d6rA1 ARG 100 HG2 0.15 0.11 -0.07 -0.04 1.67 1.82 3d6rA1 ARG 100 HG3 0.11 -0.08 0.08 -0.04 1.67 1.75 3d6rA1 ARG 100 HD2 0.10 -0.06 0.01 -0.04 3.22 3.23 3d6rA1 ARG 100 HD3 0.10 -0.02 -0.03 -0.04 3.22 3.23 3d6rA1 GLU 101 H 0.08 0.02 0.21 -0.55 8.60 8.36 3d6rA1 GLU 101 HA 0.03 0.12 0.72 -0.75 4.29 4.40 3d6rA1 GLU 101 HB2 0.03 -0.06 0.14 -0.04 2.09 2.16 3d6rA1 GLU 101 HB3 -0.22 0.01 0.02 -0.04 1.99 1.76 3d6rA1 GLU 101 HG2 -0.09 0.02 0.07 -0.04 2.34 2.30 3d6rA1 GLU 101 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 3d6rA1 TRP 102 H -0.30 0.24 0.19 -0.55 7.97 7.56 3d6rA1 TRP 102 HA 0.02 0.12 0.67 -0.75 4.62 4.67 3d6rA1 TRP 102 HB2 -0.02 0.03 0.11 -0.04 3.23 3.31 3d6rA1 TRP 102 HB3 -0.04 0.09 -0.23 -0.04 3.23 3.01 3d6rA1 TRP 102 HD1 -0.08 0.23 -0.06 -0.04 7.22 7.27 3d6rA1 TRP 102 HE1 -0.07 0.02 -0.11 -0.04 10.20 10.00 3d6rA1 TRP 102 HE3 -0.02 0.23 -0.23 -0.04 7.59 7.53 3d6rA1 TRP 102 HZ2 -0.06 0.00 -0.18 -0.04 7.44 7.16 3d6rA1 TRP 102 HZ3 -0.03 -0.00 -0.42 -0.04 7.13 6.64 3d6rA1 TRP 102 HH2 -0.04 -0.01 -0.44 -0.04 7.19 6.66 3d6rA1 TYR 103 H 0.43 0.25 0.17 -0.55 8.29 8.59 3d6rA1 TYR 103 HA -0.30 0.19 0.91 -0.75 4.56 4.61 3d6rA1 TYR 103 HB2 0.02 -0.02 -0.05 -0.04 3.06 2.97 3d6rA1 TYR 103 HB3 -0.06 0.05 -0.01 -0.04 2.98 2.92 3d6rA1 TYR 103 HD2 -0.01 -0.00 -0.08 -0.04 7.15 7.02 3d6rA1 TYR 103 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.71 3d6rA1 MET 104 H -0.05 0.24 0.13 -0.55 8.47 8.25 3d6rA1 MET 104 HA 0.14 0.15 0.87 -0.75 4.52 4.92 3d6rA1 MET 104 HB2 -0.07 0.04 0.00 -0.04 2.15 2.09 3d6rA1 MET 104 HB3 0.04 -0.11 -0.21 -0.04 2.03 1.72 3d6rA1 MET 104 HG2 0.29 0.03 -0.23 -0.04 2.63 2.68 3d6rA1 MET 104 HG3 -0.32 -0.00 -0.49 -0.04 2.56 1.71 3d6rA1 MET 104 HE3 -0.35 0.01 -0.09 -0.04 2.10 1.63 3d6rA1 LEU 105 H 0.07 0.10 0.11 -0.55 8.37 8.11 3d6rA1 LEU 105 HA 0.03 0.17 0.67 -0.75 4.35 4.46 3d6rA1 LEU 105 HB2 0.04 -0.08 0.12 -0.04 1.64 1.69 3d6rA1 LEU 105 HB3 0.02 0.06 -0.01 -0.04 1.64 1.68 3d6rA1 LEU 105 HG 0.02 0.04 0.01 -0.04 1.64 1.66 3d6rA1 LEU 105 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.82 3d6rA1 LEU 105 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3d6rA1 MET 106 H 0.04 -0.10 -0.03 -0.55 8.47 7.84 3d6rA1 MET 106 HA 0.01 0.32 0.77 -0.75 4.52 4.86 3d6rA1 MET 106 HB2 0.03 -0.25 0.13 -0.04 2.15 2.01 3d6rA1 MET 106 HB3 0.01 0.10 0.06 -0.04 2.03 2.16 3d6rA1 MET 106 HG2 0.01 0.13 -0.01 -0.04 2.63 2.72 3d6rA1 MET 106 HG3 0.02 -0.09 -0.29 -0.04 2.56 2.16 3d6rA1 MET 106 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 3d6rA1 PRO 107 HA 0.01 0.05 0.42 -0.51 4.44 4.40 3d6rA1 PRO 107 HB2 -0.04 0.04 -0.06 -0.04 2.28 2.17 3d6rA1 PRO 107 HB3 -0.07 -0.01 0.03 -0.04 2.02 1.93 3d6rA1 PRO 107 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 3d6rA1 PRO 107 HG3 -0.03 0.07 0.02 -0.04 2.03 2.04 3d6rA1 PRO 107 HD2 -0.00 0.16 0.02 -0.04 3.68 3.82 3d6rA1 PRO 107 HD3 -0.00 0.22 -0.46 -0.04 3.65 3.36 3d6rA1 ARG 108 H 0.03 0.47 0.45 -0.55 8.46 8.86 3d6rA1 ARG 108 HA 0.00 0.12 0.79 -0.75 4.34 4.50 3d6rA1 ARG 108 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 3d6rA1 ARG 108 HB3 0.01 0.01 0.09 -0.04 1.80 1.86 3d6rA1 ARG 108 HG2 0.01 0.04 -0.36 -0.04 1.67 1.32 3d6rA1 ARG 108 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 3d6rA1 ARG 108 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.20 3d6rA1 ARG 108 HD3 -0.01 0.22 0.14 -0.04 3.22 3.53 3d6rA1 GLN 109 H 0.00 0.25 0.23 -0.55 8.47 8.40 3d6rA1 GLN 109 HA 0.03 0.43 1.01 -0.75 4.36 5.08 3d6rA1 GLN 109 HB2 0.01 0.03 0.04 -0.04 2.15 2.18 3d6rA1 GLN 109 HB3 0.00 -0.03 -0.11 -0.04 2.02 1.84 3d6rA1 GLN 109 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3d6rA1 GLN 109 HG3 -0.00 -0.01 -0.15 -0.04 2.39 2.19 3d6rA1 GLN 109 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.83 3d6rA1 GLN 109 HE22 -0.03 -0.01 -0.11 -0.04 7.69 7.51 3d6rA1 LYS 110 H 0.02 0.63 0.39 -0.55 8.42 8.91 3d6rA1 LYS 110 HA 0.01 0.12 0.66 -0.75 4.32 4.35 3d6rA1 LYS 110 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 3d6rA1 LYS 110 HB3 0.01 0.03 -0.06 -0.04 1.79 1.74 3d6rA1 LYS 110 HG2 0.01 0.02 0.13 -0.04 1.46 1.58 3d6rA1 LYS 110 HG3 0.02 0.02 -0.15 -0.04 1.46 1.31 3d6rA1 LYS 110 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 3d6rA1 LYS 110 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 3d6rA1 LYS 110 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 3d6rA1 LYS 110 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3d6rA1 ILE 111 H 0.01 0.19 0.17 -0.55 8.25 8.06 3d6rA1 ILE 111 HA 0.01 0.30 1.10 -0.75 4.18 4.84 3d6rA1 ILE 111 HB 0.01 -0.05 0.12 -0.04 1.89 1.92 3d6rA1 ILE 111 HG12 0.01 0.06 -0.05 -0.04 1.49 1.47 3d6rA1 ILE 111 HG13 0.00 -0.10 -0.24 -0.04 1.21 0.83 3d6rA1 ILE 111 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 3d6rA1 ILE 111 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 3d6rA1 THR 112 H 0.00 0.74 0.19 -0.55 8.28 8.67 3d6rA1 THR 112 HA 0.01 0.08 0.67 -0.75 4.39 4.40 3d6rA1 THR 112 HB 0.01 0.08 -0.18 -0.04 4.32 4.19 3d6rA1 THR 112 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 3d6rA1 GLY 113 H 0.02 0.15 0.11 -0.55 8.43 8.15 3d6rA1 GLY 113 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 3d6rA1 GLY 113 HA3 0.04 -0.08 0.59 -0.51 4.01 4.05 3d6rA1 GLY 114 H 0.08 0.01 0.28 -0.55 8.43 8.25 3d6rA1 GLY 114 HA2 0.04 0.15 0.58 -0.51 4.01 4.27 3d6rA1 GLY 114 HA3 0.09 0.31 0.28 -0.51 4.01 4.18 3d6rA1 LEU 115 H 0.00 0.46 -0.50 -0.55 8.37 7.78 3d6rA1 LEU 115 HA -0.05 0.18 0.88 -0.75 4.35 4.61 3d6rA1 LEU 115 HB2 -0.05 0.08 0.03 -0.04 1.64 1.66 3d6rA1 LEU 115 HB3 -0.08 0.03 -0.16 -0.04 1.64 1.39 3d6rA1 LEU 115 HG -0.15 -0.14 -0.18 -0.04 1.64 1.12 3d6rA1 LEU 115 HD13 -0.14 0.00 -0.30 -0.04 0.93 0.45 3d6rA1 LEU 115 HD23 -0.58 0.03 -0.27 -0.04 0.89 0.03 3d6rA1 MET 116 H -0.01 0.76 0.27 -0.55 8.47 8.95 3d6rA1 MET 116 HA 0.01 0.14 0.98 -0.75 4.52 4.90 3d6rA1 MET 116 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.06 3d6rA1 MET 116 HB3 0.02 0.14 0.10 -0.04 2.03 2.25 3d6rA1 MET 116 HG2 0.02 -0.01 -0.11 -0.04 2.63 2.48 3d6rA1 MET 116 HG3 0.03 0.00 -0.44 -0.04 2.56 2.11 3d6rA1 MET 116 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 3d6rA1 VAL 117 H 0.02 0.81 0.37 -0.55 8.24 8.90 3d6rA1 VAL 117 HA 0.04 0.29 1.15 -0.75 4.13 4.85 3d6rA1 VAL 117 HB 0.03 -0.08 0.19 -0.04 2.12 2.22 3d6rA1 VAL 117 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3d6rA1 VAL 117 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.80 3d6rA1 LYS 118 H 0.12 0.68 0.34 -0.55 8.42 9.01 3d6rA1 LYS 118 HA 0.08 0.33 1.18 -0.75 4.32 5.16 3d6rA1 LYS 118 HB2 0.31 -0.03 0.11 -0.04 1.87 2.22 3d6rA1 LYS 118 HB3 0.10 -0.01 0.02 -0.04 1.79 1.85 3d6rA1 LYS 118 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 3d6rA1 LYS 118 HG3 0.06 -0.03 -0.23 -0.04 1.46 1.22 3d6rA1 LYS 118 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 3d6rA1 LYS 118 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.43 3d6rA1 LYS 118 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 3d6rA1 LYS 118 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 3d6rA1 MET 119 H 0.11 0.71 0.38 -0.55 8.47 9.12 3d6rA1 MET 119 HA 0.23 0.15 0.81 -0.75 4.52 4.96 3d6rA1 MET 119 HB2 0.07 0.07 0.02 -0.04 2.15 2.28 3d6rA1 MET 119 HB3 0.07 -0.01 -0.17 -0.04 2.03 1.88 3d6rA1 MET 119 HG2 0.06 -0.01 -0.16 -0.04 2.63 2.48 3d6rA1 MET 119 HG3 0.07 -0.04 -0.21 -0.04 2.56 2.33 3d6rA1 MET 119 HE3 0.07 0.04 -0.33 -0.04 2.10 1.83 3d6rA1 ASP 120 H 0.20 0.75 0.30 -0.55 8.40 9.10 3d6rA1 ASP 120 HA 0.11 0.06 0.72 -0.75 4.63 4.77 3d6rA1 ASP 120 HB2 0.27 0.12 0.20 -0.04 2.71 3.26 3d6rA1 ASP 120 HB3 0.13 0.07 0.31 -0.04 2.70 3.17 3d6rA1 GLN 121 H 0.05 0.78 0.32 -0.55 8.47 9.07 3d6rA1 GLN 121 HA 0.05 0.11 0.35 -0.75 4.36 4.12 3d6rA1 GLN 121 HB2 0.03 0.03 0.11 -0.04 2.15 2.28 3d6rA1 GLN 121 HB3 0.02 -0.02 0.11 -0.04 2.02 2.10 3d6rA1 GLN 121 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 3d6rA1 GLN 121 HG3 0.02 0.02 0.06 -0.04 2.39 2.45 3d6rA1 GLN 121 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 3d6rA1 GLN 121 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3d6rA1 ALA 122 H 0.05 -0.14 -0.38 -0.55 8.40 7.38 3d6rA1 ALA 122 HA 0.03 0.18 0.45 -0.75 4.34 4.24 3d6rA1 ALA 122 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 3d6rA1 ILE 123 H 0.05 0.36 -0.31 -0.55 8.25 7.80 3d6rA1 ILE 123 HA 0.04 0.04 0.54 -0.75 4.18 4.04 3d6rA1 ILE 123 HB 0.04 0.10 0.12 -0.04 1.89 2.11 3d6rA1 ILE 123 HG12 0.07 -0.03 0.09 -0.04 1.49 1.58 3d6rA1 ILE 123 HG13 0.05 -0.02 0.03 -0.04 1.21 1.23 3d6rA1 ILE 123 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.74 3d6rA1 ILE 123 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 3d6rA1 MET 124 H 0.03 0.18 0.23 -0.55 8.47 8.36 3d6rA1 MET 124 HA 0.04 0.33 0.96 -0.75 4.52 5.10 3d6rA1 MET 124 HB2 0.03 -0.09 -0.03 -0.04 2.15 2.02 3d6rA1 MET 124 HB3 0.04 0.10 0.09 -0.04 2.03 2.22 3d6rA1 MET 124 HG2 0.05 0.15 -0.41 -0.04 2.63 2.38 3d6rA1 MET 124 HG3 0.04 0.10 -0.24 -0.04 2.56 2.42 3d6rA1 MET 124 HE3 0.06 0.01 0.00 -0.04 2.10 2.12 3d6rA1 ASP 125 H 0.03 0.47 -0.01 -0.55 8.40 8.35 3d6rA1 ASP 125 HA 0.02 0.30 0.32 -0.75 4.63 4.51 3d6rA1 ASP 125 HB2 0.02 0.11 -0.09 -0.04 2.71 2.70 3d6rA1 ASP 125 HB3 0.01 -0.06 0.19 -0.04 2.70 2.81 3d6rA1 LYS 126 H 0.02 0.08 -0.29 -0.55 8.42 7.68 3d6rA1 LYS 126 HA 0.01 0.19 1.05 -0.75 4.32 4.82 3d6rA1 LYS 126 HB2 0.02 -0.02 -0.15 -0.04 1.87 1.68 3d6rA1 LYS 126 HB3 0.02 0.01 -0.08 -0.04 1.79 1.70 3d6rA1 LYS 126 HG2 0.02 0.28 -0.23 -0.04 1.46 1.49 3d6rA1 LYS 126 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.30 3d6rA1 LYS 126 HD2 0.02 -0.12 0.10 -0.04 1.69 1.65 3d6rA1 LYS 126 HD3 0.02 0.17 0.06 -0.04 1.68 1.88 3d6rA1 LYS 126 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 3d6rA1 LYS 126 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3d6rA1 ARG 127 H 0.01 0.12 0.18 -0.55 8.46 8.22 3d6rA1 ARG 127 HA 0.01 0.19 0.92 -0.75 4.34 4.70 3d6rA1 ARG 127 HB2 0.01 0.03 0.11 -0.04 1.90 2.00 3d6rA1 ARG 127 HB3 0.01 -0.10 0.18 -0.04 1.80 1.86 3d6rA1 ARG 127 HG2 0.01 -0.03 -0.35 -0.04 1.67 1.26 3d6rA1 ARG 127 HG3 0.01 0.08 -0.09 -0.04 1.67 1.62 3d6rA1 ARG 127 HD2 0.00 0.00 -0.10 -0.04 3.22 3.08 3d6rA1 ARG 127 HD3 0.00 0.01 -0.04 -0.04 3.22 3.16 3d6rA1 ILE 128 H 0.01 0.92 0.35 -0.55 8.25 8.97 3d6rA1 ILE 128 HA 0.02 0.28 0.85 -0.75 4.18 4.58 3d6rA1 ILE 128 HB 0.00 0.00 -0.05 -0.04 1.89 1.81 3d6rA1 ILE 128 HG12 0.01 0.11 -0.38 -0.04 1.49 1.18 3d6rA1 ILE 128 HG13 -0.00 0.01 -0.23 -0.04 1.21 0.94 3d6rA1 ILE 128 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 3d6rA1 ILE 128 HD13 -0.00 0.02 -0.35 -0.04 0.88 0.50 3d6rA1 THR 129 H 0.07 0.74 0.32 -0.55 8.28 8.87 3d6rA1 THR 129 HA 0.03 0.31 1.10 -0.75 4.39 5.08 3d6rA1 THR 129 HB 0.07 0.01 0.09 -0.04 4.32 4.45 3d6rA1 THR 129 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 3d6rA1 LEU 130 H 0.04 0.69 0.42 -0.55 8.37 8.98 3d6rA1 LEU 130 HA 0.06 0.26 0.86 -0.75 4.35 4.78 3d6rA1 LEU 130 HB2 0.02 -0.16 0.17 -0.04 1.64 1.63 3d6rA1 LEU 130 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 3d6rA1 LEU 130 HG 0.01 0.11 -0.10 -0.04 1.64 1.61 3d6rA1 LEU 130 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3d6rA1 LEU 130 HD23 -0.02 -0.00 -0.27 -0.04 0.89 0.57 3d6rA1 LYS 131 H 0.15 0.76 0.41 -0.55 8.42 9.18 3d6rA1 LYS 131 HA 0.08 0.00 0.88 -0.75 4.32 4.53 3d6rA1 LYS 131 HB2 0.23 0.05 0.02 -0.04 1.87 2.14 3d6rA1 LYS 131 HB3 0.04 -0.08 -0.06 -0.04 1.79 1.65 3d6rA1 LYS 131 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.26 3d6rA1 LYS 131 HG3 0.08 0.08 -0.35 -0.04 1.46 1.23 3d6rA1 LYS 131 HD2 -0.58 0.00 -0.11 -0.04 1.69 0.96 3d6rA1 LYS 131 HD3 -0.17 0.08 -0.11 -0.04 1.68 1.44 3d6rA1 LYS 131 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.74 3d6rA1 LYS 131 HE3 -0.23 0.02 -0.10 -0.04 2.99 2.65 3d6rA1 ALA 132 H 0.14 0.14 0.22 -0.55 8.40 8.35 3d6rA1 ALA 132 HA 0.13 0.37 1.17 -0.75 4.34 5.24 3d6rA1 ALA 132 HB3 0.20 0.00 -0.07 -0.04 1.41 1.49 3d6rA1 ASN 133 H 0.13 0.74 0.45 -0.55 8.53 9.29 3d6rA1 ASN 133 HA -0.27 0.32 1.07 -0.75 4.76 5.12 3d6rA1 ASN 133 HB2 0.09 -0.01 0.24 -0.04 2.88 3.15 3d6rA1 ASN 133 HB3 0.01 0.08 0.14 -0.04 2.79 2.98 3d6rA1 ASN 133 HD21 0.05 0.30 -0.03 -0.04 7.03 7.31 3d6rA1 ASN 133 HD22 0.11 0.02 -0.02 -0.04 7.74 7.81 3d6rA1 PHE 134 H -0.96 0.62 0.36 -0.55 8.34 7.82 3d6rA1 PHE 134 HA -0.01 0.09 0.85 -0.75 4.62 4.79 3d6rA1 PHE 134 HB2 -0.02 0.11 -0.04 -0.04 3.15 3.15 3d6rA1 PHE 134 HB3 -0.03 -0.01 -0.17 -0.04 3.06 2.81 3d6rA1 PHE 134 HD2 -0.10 0.05 -0.53 -0.04 7.28 6.67 3d6rA1 PHE 134 HE2 -0.13 -0.03 -0.23 -0.04 7.38 6.95 3d6rA1 PHE 134 HZ 0.20 0.05 -0.29 -0.04 7.32 7.23 3d6rA1 SER 135 H 0.23 0.52 0.36 -0.55 8.46 9.03 3d6rA1 SER 135 HA 0.06 0.18 0.88 -0.75 4.49 4.85 3d6rA1 SER 135 HB2 0.14 0.10 0.11 -0.04 3.95 4.25 3d6rA1 SER 135 HB3 0.28 0.05 0.13 -0.04 3.93 4.35 3d6rA1 VAL 136 H -0.02 0.36 0.19 -0.55 8.24 8.22 3d6rA1 VAL 136 HA 0.04 0.21 0.86 -0.75 4.13 4.48 3d6rA1 VAL 136 HB -0.25 0.08 0.01 -0.04 2.12 1.91 3d6rA1 VAL 136 HG13 -0.07 -0.02 -0.46 -0.04 0.97 0.38 3d6rA1 VAL 136 HG23 -0.75 -0.00 -0.33 -0.04 0.95 -0.17 3d6rA1 LEU 137 H 0.09 0.57 0.12 -0.55 8.37 8.59 3d6rA1 LEU 137 HA 0.18 0.19 0.94 -0.75 4.35 4.90 3d6rA1 LEU 137 HB2 0.06 -0.04 0.07 -0.04 1.64 1.69 3d6rA1 LEU 137 HB3 0.04 0.01 0.22 -0.04 1.64 1.87 3d6rA1 LEU 137 HG -0.05 0.00 0.02 -0.04 1.64 1.57 3d6rA1 LEU 137 HD13 0.13 0.02 0.01 -0.04 0.93 1.04 3d6rA1 LEU 137 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 3d6rA1 PHE 138 H 0.30 0.28 -0.04 -0.55 8.34 8.33 3d6rA1 PHE 138 HA 0.04 0.05 0.38 -0.75 4.62 4.33 3d6rA1 PHE 138 HB2 0.04 0.24 -0.00 -0.04 3.15 3.38 3d6rA1 PHE 138 HB3 0.04 0.03 0.03 -0.04 3.06 3.12 3d6rA1 PHE 138 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.17 3d6rA1 PHE 138 HE2 0.01 0.00 -0.00 -0.04 7.38 7.36 3d6rA1 PHE 138 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 3d6rA1 ASP 139 H 0.23 0.33 -0.09 -0.55 8.40 8.32 3d6rA1 ASP 139 HA 0.34 0.06 0.28 -0.75 4.63 4.56 3d6rA1 ASP 139 HB2 0.16 0.01 -0.44 -0.04 2.71 2.41 3d6rA1 ASP 139 HB3 0.15 0.00 0.02 -0.04 2.70 2.83 3d6rA1 GLN 140 H 0.19 0.10 0.03 -0.55 8.47 8.24 3d6rA1 GLN 140 HA 0.27 0.29 0.72 -0.75 4.36 4.89 3d6rA1 GLN 140 HB2 0.11 0.06 -0.07 -0.04 2.15 2.20 3d6rA1 GLN 140 HB3 0.09 -0.08 0.04 -0.04 2.02 2.04 3d6rA1 GLN 140 HG2 0.06 0.15 0.03 -0.04 2.40 2.60 3d6rA1 GLN 140 HG3 0.08 0.22 0.23 -0.04 2.39 2.88 3d6rA1 GLN 140 HE21 0.02 -0.09 0.02 -0.04 6.97 6.87 3d6rA1 GLN 140 HE22 0.02 0.08 0.06 -0.04 7.69 7.81 3d6rA1 LEU 141 H 0.14 0.58 0.11 -0.55 8.37 8.65 3d6rA1 LEU 141 HA 0.15 0.08 0.43 -0.75 4.35 4.25 3d6rA1 LEU 141 HB2 -0.25 -0.03 -0.19 -0.04 1.64 1.13 3d6rA1 LEU 141 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.53 3d6rA1 LEU 141 HG -0.14 0.04 -0.19 -0.04 1.64 1.31 3d6rA1 LEU 141 HD13 -0.82 -0.02 -0.20 -0.04 0.93 -0.14 3d6rA1 LEU 141 HD23 0.00 -0.02 -0.58 -0.04 0.89 0.26 3d6rA1 GLU 142 H 0.13 0.67 0.32 -0.55 8.60 9.17 3d6rA1 GLU 142 HA 0.04 0.16 0.93 -0.75 4.29 4.66 3d6rA1 GLU 142 HB2 0.06 -0.01 0.01 -0.04 2.09 2.10 3d6rA1 GLU 142 HB3 0.08 -0.06 -0.08 -0.04 1.99 1.89 3d6rA1 GLU 142 HG2 0.03 -0.00 -0.08 -0.04 2.34 2.25 3d6rA1 GLU 142 HG3 0.02 0.02 -0.33 -0.04 2.34 2.01 3d6rA1 THR 143 H 0.14 0.17 0.18 -0.55 8.28 8.21 3d6rA1 THR 143 HA 0.11 0.23 0.95 -0.75 4.39 4.92 3d6rA1 THR 143 HB 0.12 -0.11 0.12 -0.04 4.32 4.41 3d6rA1 THR 143 HG23 0.07 0.03 -0.17 -0.04 1.22 1.11 3d6rA1 LEU 144 H 0.72 0.20 0.03 -0.55 8.37 8.78 3d6rA1 LEU 144 HA 0.21 0.07 0.80 -0.75 4.35 4.68 3d6rA1 LEU 144 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.51 3d6rA1 LEU 144 HB3 -0.11 0.02 0.02 -0.04 1.64 1.52 3d6rA1 LEU 144 HG 0.02 0.08 -0.50 -0.04 1.64 1.19 3d6rA1 LEU 144 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 3d6rA1 LEU 144 HD23 -0.08 -0.00 -0.20 -0.04 0.89 0.57 3d6rA1 VAL 145 H 0.20 0.45 0.40 -0.55 8.24 8.75 3d6rA1 VAL 145 HA 0.14 0.17 0.90 -0.75 4.13 4.59 3d6rA1 VAL 145 HB 0.21 0.02 0.11 -0.04 2.12 2.42 3d6rA1 VAL 145 HG13 0.12 0.01 -0.07 -0.04 0.97 0.98 3d6rA1 VAL 145 HG23 0.26 -0.01 -0.08 -0.04 0.95 1.07 3d6rA1 SER 146 H 0.12 0.31 0.33 -0.55 8.46 8.68 3d6rA1 SER 146 HA 0.05 0.32 0.59 -0.75 4.49 4.69 3d6rA1 SER 146 HB2 0.07 0.18 0.04 -0.04 3.95 4.21 3d6rA1 SER 146 HB3 0.08 -0.16 0.04 -0.04 3.93 3.86 3d6rA1 LEU 147 H 0.01 0.78 0.37 -0.55 8.37 8.99 3d6rA1 LEU 147 HA 0.06 0.20 0.99 -0.75 4.35 4.84 3d6rA1 LEU 147 HB2 0.01 -0.05 0.03 -0.04 1.64 1.58 3d6rA1 LEU 147 HB3 -0.01 -0.04 0.17 -0.04 1.64 1.72 3d6rA1 LEU 147 HG 0.03 0.08 -0.14 -0.04 1.64 1.56 3d6rA1 LEU 147 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 3d6rA1 LEU 147 HD23 -0.03 0.00 -0.37 -0.04 0.89 0.45 3d6rA1 ARG 148 H 0.05 0.59 0.34 -0.55 8.46 8.89 3d6rA1 ARG 148 HA -0.27 0.28 1.11 -0.75 4.34 4.71 3d6rA1 ARG 148 HB2 -0.13 -0.07 0.02 -0.04 1.90 1.68 3d6rA1 ARG 148 HB3 -0.77 0.04 0.08 -0.04 1.80 1.11 3d6rA1 ARG 148 HG2 -0.27 0.07 0.02 -0.04 1.67 1.45 3d6rA1 ARG 148 HG3 -0.06 -0.15 -0.36 -0.04 1.67 1.05 3d6rA1 ARG 148 HD2 0.02 -0.11 -0.11 -0.04 3.22 2.98 3d6rA1 ARG 148 HD3 -0.25 0.03 -0.05 -0.04 3.22 2.91 3d6rA1 ALA 149 H -0.50 0.52 0.32 -0.55 8.40 8.19 3d6rA1 ALA 149 HA -0.07 0.21 0.78 -0.75 4.34 4.51 3d6rA1 ALA 149 HB3 -0.15 -0.03 -0.05 -0.04 1.41 1.13 3d6rA1 PHE 150 H 0.14 0.62 0.32 -0.55 8.34 8.86 3d6rA1 PHE 150 HA -0.09 0.36 0.94 -0.75 4.62 5.07 3d6rA1 PHE 150 HB2 -0.04 -0.01 0.09 -0.04 3.15 3.15 3d6rA1 PHE 150 HB3 -0.04 0.07 -0.05 -0.04 3.06 2.99 3d6rA1 PHE 150 HD2 -0.06 0.11 -0.19 -0.04 7.28 7.10 3d6rA1 PHE 150 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 3d6rA1 PHE 150 HZ -0.06 -0.01 -0.15 -0.04 7.32 7.06 3d6rA1 THR 151 H 0.06 0.50 0.27 -0.55 8.28 8.56 3d6rA1 THR 151 HA 0.04 0.36 0.86 -0.75 4.39 4.90 3d6rA1 THR 151 HB 0.03 -0.01 0.20 -0.04 4.32 4.51 3d6rA1 THR 151 HG23 0.02 0.07 0.01 -0.04 1.22 1.28 3d6rA1 ASP 152 H 0.03 0.25 0.23 -0.55 8.40 8.36 3d6rA1 ASP 152 HA 0.02 0.10 0.42 -0.75 4.63 4.42 3d6rA1 ASP 152 HB2 0.02 -0.03 0.16 -0.04 2.71 2.81 3d6rA1 ASP 152 HB3 0.01 0.03 0.04 -0.04 2.70 2.75 3d6rA1 ASP 153 H 0.04 0.01 -0.31 -0.55 8.40 7.59 3d6rA1 ASP 153 HA 0.02 0.21 0.67 -0.75 4.63 4.78 3d6rA1 ASP 153 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 3d6rA1 ASP 153 HB3 0.04 -0.04 0.01 -0.04 2.70 2.66 3d6rA1 GLY 154 H 0.08 0.59 -0.42 -0.55 8.43 8.13 3d6rA1 GLY 154 HA2 0.17 0.05 0.21 -0.51 4.01 3.93 3d6rA1 GLY 154 HA3 0.08 0.10 0.31 -0.51 4.01 3.99 3d6rA1 ALA 155 H 0.09 -0.07 -0.14 -0.55 8.40 7.73 3d6rA1 ALA 155 HA 0.08 0.17 0.70 -0.75 4.34 4.54 3d6rA1 ALA 155 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 3d6rA1 ILE 156 H -0.05 0.17 0.19 -0.55 8.25 8.01 3d6rA1 ILE 156 HA -0.65 0.26 0.79 -0.75 4.18 3.83 3d6rA1 ILE 156 HB -0.37 -0.03 0.13 -0.04 1.89 1.58 3d6rA1 ILE 156 HG12 -1.13 -0.03 -0.07 -0.04 1.49 0.21 3d6rA1 ILE 156 HG13 -0.22 -0.01 -0.00 -0.04 1.21 0.94 3d6rA1 ILE 156 HG23 -1.66 -0.01 -0.09 -0.04 0.93 -0.87 3d6rA1 ILE 156 HD13 -0.16 0.03 -0.03 -0.04 0.88 0.68 3d6rA1 VAL 157 H -0.47 0.55 0.39 -0.55 8.24 8.16 3d6rA1 VAL 157 HA -0.00 0.21 0.98 -0.75 4.13 4.56 3d6rA1 VAL 157 HB 0.01 -0.02 0.13 -0.04 2.12 2.19 3d6rA1 VAL 157 HG13 -0.03 0.03 -0.24 -0.04 0.97 0.70 3d6rA1 VAL 157 HG23 -0.10 0.03 -0.19 -0.04 0.95 0.65 3d6rA1 ALA 158 H -0.72 0.20 0.29 -0.55 8.40 7.61 3d6rA1 ALA 158 HA -0.00 0.15 0.51 -0.75 4.34 4.25 3d6rA1 ALA 158 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 3d6rA1 GLU 159 H 0.10 0.70 0.37 -0.55 8.60 9.23 3d6rA1 GLU 159 HA -0.14 0.22 0.93 -0.75 4.29 4.54 3d6rA1 GLU 159 HB2 -0.13 0.01 -0.12 -0.04 2.09 1.81 3d6rA1 GLU 159 HB3 0.39 -0.06 0.01 -0.04 1.99 2.29 3d6rA1 GLU 159 HG2 0.09 -0.05 -0.43 -0.04 2.34 1.90 3d6rA1 GLU 159 HG3 -0.01 0.11 0.03 -0.04 2.34 2.44 3d6rA1 ILE 160 H -0.02 0.64 0.38 -0.55 8.25 8.69 3d6rA1 ILE 160 HA 0.01 0.40 1.09 -0.75 4.18 4.93 3d6rA1 ILE 160 HB -0.02 -0.12 0.14 -0.04 1.89 1.84 3d6rA1 ILE 160 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 3d6rA1 ILE 160 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.91 3d6rA1 ILE 160 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 3d6rA1 ILE 160 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.56 3d6rA1 SER 161 H 0.01 0.61 0.27 -0.55 8.46 8.81 3d6rA1 SER 161 HA -0.01 0.09 0.39 -0.75 4.49 4.21 3d6rA1 SER 161 HB2 0.05 0.17 0.18 -0.04 3.95 4.30 3d6rA1 SER 161 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 3d6rA1 PRO 162 HA -0.02 0.17 0.57 -0.51 4.44 4.64 3d6rA1 PRO 162 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.26 3d6rA1 PRO 162 HB3 0.15 0.18 0.20 -0.04 2.02 2.51 3d6rA1 PRO 162 HG2 0.13 -0.02 0.17 -0.04 2.03 2.27 3d6rA1 PRO 162 HG3 0.05 0.04 0.15 -0.04 2.03 2.23 3d6rA1 PRO 162 HD2 0.05 0.16 0.26 -0.04 3.68 4.11 3d6rA1 PRO 162 HD3 0.00 0.09 0.09 -0.04 3.65 3.79 3d6rA1 ILE 163 H 0.02 0.63 0.22 -0.55 8.25 8.58 3d6rA1 ILE 163 HA 0.02 0.09 0.57 -0.75 4.18 4.10 3d6rA1 ILE 163 HB 0.02 0.10 -0.00 -0.04 1.89 1.97 3d6rA1 ILE 163 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.31 3d6rA1 ILE 163 HG13 0.01 0.03 -0.24 -0.04 1.21 0.97 3d6rA1 ILE 163 HG23 0.01 -0.06 -0.09 -0.04 0.93 0.75 3d6rA1 ILE 163 HD13 0.01 0.01 -0.13 -0.04 0.88 0.74 3d6rA1 PRO 164 HA 0.03 0.11 0.21 -0.51 4.44 4.28 3d6rA1 PRO 164 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 3d6rA1 PRO 164 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 3d6rA1 PRO 164 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 3d6rA1 PRO 164 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 3d6rA1 PRO 164 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 3d6rA1 PRO 164 HD3 0.01 0.26 0.30 -0.04 3.65 4.18 3d6rA1 SER 165 H 0.01 0.08 -0.20 -0.55 8.46 7.81 3d6rA1 SER 165 HA 0.01 0.16 0.63 -0.75 4.49 4.53 3d6rA1 SER 165 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 3d6rA1 SER 165 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 3d6rA1 MET 166 H 0.02 0.35 -0.57 -0.55 8.47 7.73 3d6rA1 MET 166 HA 0.02 0.08 0.47 -0.75 4.52 4.34 3d6rA1 MET 166 HB2 0.02 -0.04 0.16 -0.04 2.15 2.26 3d6rA1 MET 166 HB3 0.01 0.09 0.00 -0.04 2.03 2.09 3d6rA1 MET 166 HG2 0.02 -0.12 -0.18 -0.04 2.63 2.30 3d6rA1 MET 166 HG3 0.02 0.03 0.07 -0.04 2.56 2.65 3d6rA1 MET 166 HE3 0.01 -0.00 -0.07 -0.04 2.10 1.99 3d6rA1 PRO 167 HA 0.09 0.11 0.32 -0.51 4.44 4.44 3d6rA1 PRO 167 HB2 0.10 -0.06 0.00 -0.04 2.28 2.28 3d6rA1 PRO 167 HB3 0.07 0.10 -0.01 -0.04 2.02 2.13 3d6rA1 PRO 167 HG2 0.04 -0.07 -0.01 -0.04 2.03 1.95 3d6rA1 PRO 167 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 3d6rA1 PRO 167 HD2 0.03 0.05 -0.08 -0.04 3.68 3.64 3d6rA1 PRO 167 HD3 0.03 0.31 -0.18 -0.04 3.65 3.76 3d6rA1 GLY 168 H 0.04 0.06 -0.32 -0.55 8.43 7.67 3d6rA1 GLY 168 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 3d6rA1 GLY 168 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 3d6rA1 HIS 169 H -0.21 0.23 0.31 -0.55 8.41 8.19 3d6rA1 HIS 169 HA 0.01 0.04 0.84 -0.75 4.63 4.77 3d6rA1 HIS 169 HB2 0.01 -0.19 0.17 -0.04 3.26 3.21 3d6rA1 HIS 169 HB3 0.02 0.17 -0.24 -0.04 3.20 3.10 3d6rA1 HIS 169 HD2 0.01 0.05 -0.23 -0.04 6.97 6.76 3d6rA1 HIS 169 HE1 0.05 0.20 0.07 -0.04 7.75 8.03 3d6rA1 SER 170 H 0.16 0.06 0.26 -0.55 8.46 8.39 3d6rA1 SER 170 HA 0.00 0.36 1.04 -0.75 4.49 5.14 3d6rA1 SER 170 HB2 0.02 0.02 0.19 -0.04 3.95 4.14 3d6rA1 SER 170 HB3 0.02 0.13 -0.01 -0.04 3.93 4.03 3d6rA1 THR 171 H 0.03 0.25 0.23 -0.55 8.28 8.24 3d6rA1 THR 171 HA 0.05 0.12 0.42 -0.75 4.39 4.23 3d6rA1 THR 171 HB 0.02 0.07 0.11 -0.04 4.32 4.48 3d6rA1 THR 171 HG23 0.03 0.05 0.18 -0.04 1.22 1.43 3d6rA1 GLU 172 H 0.03 0.07 -0.15 -0.55 8.60 7.99 3d6rA1 GLU 172 HA 0.01 0.14 0.46 -0.75 4.29 4.14 3d6rA1 GLU 172 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 3d6rA1 GLU 172 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 3d6rA1 GLU 172 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.13 3d6rA1 GLU 172 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 3d6rA1 ASP 173 H 0.05 0.03 -0.17 -0.55 8.40 7.76 3d6rA1 ASP 173 HA 0.02 0.06 0.40 -0.75 4.63 4.35 3d6rA1 ASP 173 HB2 0.09 0.14 0.19 -0.04 2.71 3.09 3d6rA1 ASP 173 HB3 0.02 0.16 0.01 -0.04 2.70 2.84 3d6rA1 VAL 174 H 0.04 0.39 -0.31 -0.55 8.24 7.81 3d6rA1 VAL 174 HA -0.05 0.02 0.33 -0.75 4.13 3.68 3d6rA1 VAL 174 HB -0.01 0.20 0.12 -0.04 2.12 2.40 3d6rA1 VAL 174 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.64 3d6rA1 VAL 174 HG23 0.04 0.05 -0.08 -0.04 0.95 0.91 3d6rA1 LYS 175 H -0.01 0.56 -0.01 -0.55 8.42 8.41 3d6rA1 LYS 175 HA -0.02 0.01 0.43 -0.75 4.32 3.98 3d6rA1 LYS 175 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 3d6rA1 LYS 175 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.74 3d6rA1 LYS 175 HG2 -0.02 0.01 0.04 -0.04 1.46 1.46 3d6rA1 LYS 175 HG3 -0.01 0.15 0.09 -0.04 1.46 1.65 3d6rA1 LYS 175 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 3d6rA1 LYS 175 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 3d6rA1 LYS 175 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.86 3d6rA1 LYS 175 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 3d6rA1 ASN 176 H -0.00 0.57 -0.23 -0.55 8.53 8.32 3d6rA1 ASN 176 HA 0.00 0.02 0.46 -0.75 4.76 4.49 3d6rA1 ASN 176 HB2 0.00 0.09 0.15 -0.04 2.88 3.08 3d6rA1 ASN 176 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 3d6rA1 ASN 176 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 3d6rA1 ASN 176 HD22 0.01 -0.06 -0.07 -0.04 7.74 7.59 3d6rA1 ALA 177 H -0.01 0.70 -0.07 -0.55 8.40 8.46 3d6rA1 ALA 177 HA -0.00 0.01 0.32 -0.75 4.34 3.91 3d6rA1 ALA 177 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3d6rA1 ILE 178 H -0.02 0.62 -0.18 -0.55 8.25 8.12 3d6rA1 ILE 178 HA -0.02 -0.01 0.41 -0.75 4.18 3.81 3d6rA1 ILE 178 HB -0.02 0.14 0.10 -0.04 1.89 2.07 3d6rA1 ILE 178 HG12 -0.04 -0.08 -0.05 -0.04 1.49 1.28 3d6rA1 ILE 178 HG13 -0.04 0.16 0.02 -0.04 1.21 1.31 3d6rA1 ILE 178 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3d6rA1 ILE 178 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.63 3d6rA1 GLY 179 H -0.01 0.55 -0.12 -0.55 8.43 8.31 3d6rA1 GLY 179 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 3d6rA1 GLY 179 HA3 0.00 0.09 0.29 -0.51 4.01 3.88 3d6rA1 ILE 180 H 0.01 0.57 -0.24 -0.55 8.25 8.05 3d6rA1 ILE 180 HA 0.04 0.00 0.40 -0.75 4.18 3.87 3d6rA1 ILE 180 HB 0.02 0.15 0.14 -0.04 1.89 2.16 3d6rA1 ILE 180 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 3d6rA1 ILE 180 HG13 0.02 0.15 0.03 -0.04 1.21 1.37 3d6rA1 ILE 180 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 3d6rA1 ILE 180 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.67 3d6rA1 LEU 181 H 0.01 0.61 -0.11 -0.55 8.37 8.34 3d6rA1 LEU 181 HA 0.03 0.03 0.34 -0.75 4.35 3.99 3d6rA1 LEU 181 HB2 0.01 0.03 -0.00 -0.04 1.64 1.63 3d6rA1 LEU 181 HB3 -0.00 0.05 0.09 -0.04 1.64 1.74 3d6rA1 LEU 181 HG -0.01 -0.02 -0.36 -0.04 1.64 1.21 3d6rA1 LEU 181 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3d6rA1 LEU 181 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 3d6rA1 ILE 182 H 0.01 0.71 -0.09 -0.55 8.25 8.33 3d6rA1 ILE 182 HA 0.00 -0.03 0.30 -0.75 4.18 3.70 3d6rA1 ILE 182 HB -0.01 0.12 0.10 -0.04 1.89 2.06 3d6rA1 ILE 182 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.30 3d6rA1 ILE 182 HG13 -0.01 0.08 -0.00 -0.04 1.21 1.24 3d6rA1 ILE 182 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 3d6rA1 ILE 182 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3d6rA1 GLY 183 H 0.03 0.58 -0.28 -0.55 8.43 8.21 3d6rA1 GLY 183 HA2 -0.03 -0.00 0.41 -0.51 4.01 3.88 3d6rA1 GLY 183 HA3 0.06 0.06 0.27 -0.51 4.01 3.90 3d6rA1 GLY 184 H 0.10 0.64 -0.12 -0.55 8.43 8.51 3d6rA1 GLY 184 HA2 0.24 -0.01 0.42 -0.51 4.01 4.15 3d6rA1 GLY 184 HA3 0.11 0.04 0.27 -0.51 4.01 3.92 3d6rA1 LEU 185 H 0.06 0.63 -0.20 -0.55 8.37 8.31 3d6rA1 LEU 185 HA 0.07 0.08 0.33 -0.75 4.35 4.07 3d6rA1 LEU 185 HB2 0.02 0.07 0.03 -0.04 1.64 1.72 3d6rA1 LEU 185 HB3 0.02 -0.07 -0.13 -0.04 1.64 1.42 3d6rA1 LEU 185 HG 0.03 0.10 -0.06 -0.04 1.64 1.67 3d6rA1 LEU 185 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.62 3d6rA1 LEU 185 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 3d6rA1 GLU 186 H 0.02 0.60 -0.13 -0.55 8.60 8.54 3d6rA1 GLU 186 HA -0.02 0.13 0.51 -0.75 4.29 4.15 3d6rA1 GLU 186 HB2 -0.12 0.08 0.13 -0.04 2.09 2.13 3d6rA1 GLU 186 HB3 -0.14 -0.07 0.08 -0.04 1.99 1.82 3d6rA1 GLU 186 HG2 -0.04 0.12 0.06 -0.04 2.34 2.43 3d6rA1 GLU 186 HG3 -0.03 0.11 0.06 -0.04 2.34 2.44 3d6rA1 TRP 187 H 0.18 0.47 -0.34 -0.55 7.97 7.74 3d6rA1 TRP 187 HA 0.00 -0.00 0.51 -0.75 4.62 4.37 3d6rA1 TRP 187 HB2 0.00 0.24 0.17 -0.04 3.23 3.60 3d6rA1 TRP 187 HB3 0.01 -0.04 -0.01 -0.04 3.23 3.15 3d6rA1 TRP 187 HD1 0.00 0.06 -0.11 -0.04 7.22 7.12 3d6rA1 TRP 187 HE1 0.00 -0.05 -0.03 -0.04 10.20 10.07 3d6rA1 TRP 187 HE3 0.00 0.03 0.15 -0.04 7.59 7.73 3d6rA1 TRP 187 HZ2 0.00 -0.03 -0.00 -0.04 7.44 7.37 3d6rA1 TRP 187 HZ3 0.00 -0.02 0.04 -0.04 7.13 7.11 3d6rA1 TRP 187 HH2 0.00 -0.03 0.01 -0.04 7.19 7.13 3d6rA1 ASN 188 H 0.17 0.37 -0.39 -0.55 8.53 8.13 3d6rA1 ASN 188 HA 0.13 0.13 0.80 -0.75 4.76 5.08 3d6rA1 ASN 188 HB2 0.09 0.09 0.20 -0.04 2.88 3.22 3d6rA1 ASN 188 HB3 0.07 -0.04 0.27 -0.04 2.79 3.04 3d6rA1 ASN 188 HD21 0.07 -0.11 0.05 -0.04 7.03 7.00 3d6rA1 ASN 188 HD22 0.08 -0.00 0.04 -0.04 7.74 7.82 3d6rA1 ASP 189 H 0.06 0.50 -0.49 -0.55 8.40 7.92 3d6rA1 ASP 189 HA 0.00 0.12 0.32 -0.75 4.63 4.32 3d6rA1 ASP 189 HB2 0.04 0.06 -0.17 -0.04 2.71 2.60 3d6rA1 ASP 189 HB3 0.02 -0.06 0.19 -0.04 2.70 2.80 3d6rA1 ASN 190 H 0.03 0.33 -0.28 -0.55 8.53 8.07 3d6rA1 ASN 190 HA 0.01 0.03 0.77 -0.75 4.76 4.81 3d6rA1 ASN 190 HB2 0.02 0.01 -0.18 -0.04 2.88 2.69 3d6rA1 ASN 190 HB3 0.01 0.05 -0.05 -0.04 2.79 2.76 3d6rA1 ASN 190 HD21 0.04 0.47 -0.07 -0.04 7.03 7.42 3d6rA1 ASN 190 HD22 0.04 0.12 0.06 -0.04 7.74 7.93 3d6rA1 SER 191 H 0.00 0.54 0.25 -0.55 8.46 8.71 3d6rA1 SER 191 HA -0.01 0.17 0.89 -0.75 4.49 4.79 3d6rA1 SER 191 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 3d6rA1 SER 191 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.90 3d6rA1 ILE 192 H -0.01 0.19 0.13 -0.55 8.25 8.01 3d6rA1 ILE 192 HA -0.00 0.27 0.85 -0.75 4.18 4.55 3d6rA1 ILE 192 HB -0.01 -0.02 0.05 -0.04 1.89 1.86 3d6rA1 ILE 192 HG12 -0.01 0.04 -0.21 -0.04 1.49 1.26 3d6rA1 ILE 192 HG13 -0.01 0.00 -0.07 -0.04 1.21 1.09 3d6rA1 ILE 192 HG23 -0.00 -0.03 -0.23 -0.04 0.93 0.62 3d6rA1 ILE 192 HD13 -0.00 0.01 -0.29 -0.04 0.88 0.55 3d6rA1 ARG 193 H 0.01 0.77 0.43 -0.55 8.46 9.11 3d6rA1 ARG 193 HA -0.00 0.14 0.61 -0.75 4.34 4.33 3d6rA1 ARG 193 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 3d6rA1 ARG 193 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.78 3d6rA1 ARG 193 HG2 0.01 0.08 -0.06 -0.04 1.67 1.65 3d6rA1 ARG 193 HG3 0.01 -0.10 -0.10 -0.04 1.67 1.44 3d6rA1 ARG 193 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 3d6rA1 ARG 193 HD3 0.00 0.01 -0.09 -0.04 3.22 3.11 3d6rA1 ALA 194 H 0.00 0.21 0.13 -0.55 8.40 8.19 3d6rA1 ALA 194 HA 0.02 0.10 1.04 -0.75 4.34 4.74 3d6rA1 ALA 194 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 3d6rA1 SER 195 H 0.04 0.53 0.30 -0.55 8.46 8.78 3d6rA1 SER 195 HA 0.02 0.11 0.49 -0.75 4.49 4.36 3d6rA1 SER 195 HB2 0.04 0.00 0.22 -0.04 3.95 4.17 3d6rA1 SER 195 HB3 0.05 0.28 0.35 -0.04 3.93 4.57 3d6rA1 GLU 196 H 0.02 0.18 0.20 -0.55 8.60 8.46 3d6rA1 GLU 196 HA 0.00 0.16 0.48 -0.75 4.29 4.18 3d6rA1 GLU 196 HB2 0.01 -0.04 0.14 -0.04 2.09 2.17 3d6rA1 GLU 196 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 3d6rA1 GLU 196 HG2 0.00 -0.03 0.12 -0.04 2.34 2.39 3d6rA1 GLU 196 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 3d6rA1 ASN 197 H 0.08 0.07 -0.11 -0.55 8.53 8.03 3d6rA1 ASN 197 HA 0.19 0.14 0.36 -0.75 4.76 4.69 3d6rA1 ASN 197 HB2 0.18 -0.07 0.06 -0.04 2.88 3.00 3d6rA1 ASN 197 HB3 0.39 0.05 -0.09 -0.04 2.79 3.10 3d6rA1 ASN 197 HD21 0.02 0.08 -0.02 -0.04 7.03 7.07 3d6rA1 ASN 197 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 3d6rA1 ILE 198 H 0.14 0.06 -0.33 -0.55 8.25 7.57 3d6rA1 ILE 198 HA 0.04 0.03 0.39 -0.75 4.18 3.89 3d6rA1 ILE 198 HB 0.04 0.09 0.03 -0.04 1.89 2.01 3d6rA1 ILE 198 HG12 0.00 0.04 -0.09 -0.04 1.49 1.40 3d6rA1 ILE 198 HG13 0.17 -0.11 -0.03 -0.04 1.21 1.20 3d6rA1 ILE 198 HG23 -0.03 0.02 -0.22 -0.04 0.93 0.67 3d6rA1 ILE 198 HD13 0.05 0.03 -0.24 -0.04 0.88 0.68 3d6rA1 GLN 199 H 0.02 0.49 -0.20 -0.55 8.47 8.24 3d6rA1 GLN 199 HA -0.02 0.00 0.32 -0.75 4.36 3.91 3d6rA1 GLN 199 HB2 -0.02 0.08 0.10 -0.04 2.15 2.28 3d6rA1 GLN 199 HB3 -0.03 0.00 -0.00 -0.04 2.02 1.95 3d6rA1 GLN 199 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.29 3d6rA1 GLN 199 HG3 0.00 0.15 -0.04 -0.04 2.39 2.46 3d6rA1 GLN 199 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.84 3d6rA1 GLN 199 HE22 0.00 0.52 -0.06 -0.04 7.69 8.11 3d6rA1 ARG 200 H -0.05 0.38 -0.34 -0.55 8.46 7.90 3d6rA1 ARG 200 HA -0.17 0.07 0.41 -0.75 4.34 3.90 3d6rA1 ARG 200 HB2 -0.23 -0.04 0.04 -0.04 1.90 1.62 3d6rA1 ARG 200 HB3 -0.31 -0.01 0.13 -0.04 1.80 1.57 3d6rA1 ARG 200 HG2 -2.08 -0.03 -0.21 -0.04 1.67 -0.69 3d6rA1 ARG 200 HG3 -0.61 0.04 -0.13 -0.04 1.67 0.93 3d6rA1 ARG 200 HD2 -0.27 -0.00 -0.03 -0.04 3.22 2.87 3d6rA1 ARG 200 HD3 -0.32 -0.06 -0.05 -0.04 3.22 2.75 3d6rA1 PHE 201 H 0.07 0.52 -0.02 -0.55 8.34 8.37 3d6rA1 PHE 201 HA 0.04 0.26 0.53 -0.75 4.62 4.70 3d6rA1 PHE 201 HB2 0.19 0.03 -0.01 -0.04 3.15 3.32 3d6rA1 PHE 201 HB3 0.15 -0.19 -0.11 -0.04 3.06 2.87 3d6rA1 PHE 201 HD2 0.20 0.05 -0.24 -0.04 7.28 7.25 3d6rA1 PHE 201 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 3d6rA1 PHE 201 HZ 0.02 0.02 -0.10 -0.04 7.32 7.22 3d6rA1 ALA 202 H 0.01 0.47 -0.04 -0.55 8.40 8.29 3d6rA1 ALA 202 HA -0.04 0.12 0.69 -0.75 4.34 4.36 3d6rA1 ALA 202 HB3 -0.12 -0.00 -0.00 -0.04 1.41 1.24