============================================================================= 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. HIS 27 0.900 1.653 115.905 85.824 -99.200 -91.000 PHE 34 1.000 18.940 111.852 84.041 -99.200 -91.000 HIS 39 0.900 24.805 122.628 85.307 -99.200 -91.000 HIS 40 0.900 26.990 123.003 90.213 -99.200 -91.000 TRP 49 1.040 24.520 113.001 80.244 -99.200 -91.000 TRP6 49 1.020 24.825 112.942 82.587 -99.200 -91.000 PHE 74 1.000 17.150 107.785 86.251 -99.200 -91.000 HIS 84 0.900 1.056 119.270 74.154 -99.200 -91.000 PHE 88 1.000 -5.045 116.028 70.956 -99.200 -91.000 HIS 94 0.900 7.650 121.675 57.864 -99.200 -91.000 TYR 139 0.840 -3.459 132.956 71.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otlY1 THR 95 HA 0.01 -0.04 0.16 -0.75 4.39 3.77 2otlY1 THR 95 HB 0.01 0.03 0.02 -0.04 4.32 4.34 2otlY1 THR 95 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2otlY1 GLU 96 H 0.01 0.42 0.09 -0.55 8.60 8.58 2otlY1 GLU 96 HA 0.02 0.13 0.90 -0.75 4.29 4.59 2otlY1 GLU 96 HB2 0.02 -0.02 0.07 -0.04 2.09 2.13 2otlY1 GLU 96 HB3 0.02 -0.04 -0.10 -0.04 1.99 1.83 2otlY1 GLU 96 HG2 0.02 0.07 0.01 -0.04 2.34 2.39 2otlY1 GLU 96 HG3 0.02 0.03 -0.31 -0.04 2.34 2.04 2otlY1 LEU 97 H 0.04 0.10 0.13 -0.55 8.37 8.10 2otlY1 LEU 97 HA 0.07 0.20 0.58 -0.75 4.35 4.44 2otlY1 LEU 97 HB2 0.08 -0.02 0.09 -0.04 1.64 1.75 2otlY1 LEU 97 HB3 0.19 0.00 -0.11 -0.04 1.64 1.69 2otlY1 LEU 97 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 2otlY1 LEU 97 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2otlY1 LEU 97 HD23 0.07 0.02 -0.33 -0.04 0.89 0.60 2otlY1 GLN 98 H 0.06 0.72 0.37 -0.55 8.47 9.08 2otlY1 GLN 98 HA 0.04 0.13 0.88 -0.75 4.36 4.65 2otlY1 GLN 98 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 2otlY1 GLN 98 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.99 2otlY1 GLN 98 HG2 0.02 0.06 -0.52 -0.04 2.40 1.92 2otlY1 GLN 98 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.27 2otlY1 GLN 98 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.88 2otlY1 GLN 98 HE22 0.03 0.07 -0.17 -0.04 7.69 7.57 2otlY1 ALA 99 H -0.17 0.15 0.14 -0.55 8.40 7.97 2otlY1 ALA 99 HA -0.78 0.17 0.71 -0.75 4.34 3.68 2otlY1 ALA 99 HB3 -0.73 0.01 0.04 -0.04 1.41 0.69 2otlY1 ARG 100 H -0.25 0.46 0.29 -0.55 8.46 8.41 2otlY1 ARG 100 HA -0.09 0.05 0.46 -0.75 4.34 4.00 2otlY1 ARG 100 HB2 -0.10 -0.08 0.12 -0.04 1.90 1.80 2otlY1 ARG 100 HB3 -0.07 -0.05 0.07 -0.04 1.80 1.71 2otlY1 ARG 100 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 2otlY1 ARG 100 HG3 -0.09 0.15 0.09 -0.04 1.67 1.79 2otlY1 ARG 100 HD2 -0.04 -0.08 0.02 -0.04 3.22 3.07 2otlY1 ARG 100 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2otlY1 GLY 101 H -0.06 0.05 0.16 -0.55 8.43 8.04 2otlY1 GLY 101 HA2 -0.05 0.02 0.39 -0.51 4.01 3.85 2otlY1 GLY 101 HA3 -0.06 0.06 0.38 -0.51 4.01 3.87 2otlY1 LEU 102 H -0.05 0.17 0.08 -0.55 8.37 8.03 2otlY1 LEU 102 HA -0.02 0.10 0.51 -0.75 4.35 4.19 2otlY1 LEU 102 HB2 -0.04 0.01 0.06 -0.04 1.64 1.63 2otlY1 LEU 102 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.67 2otlY1 LEU 102 HG -0.03 -0.10 0.01 -0.04 1.64 1.48 2otlY1 LEU 102 HD13 -0.02 0.05 -0.18 -0.04 0.93 0.74 2otlY1 LEU 102 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2otlY1 THR 103 H -0.04 0.49 0.06 -0.55 8.28 8.24 2otlY1 THR 103 HA -0.02 0.10 0.31 -0.75 4.39 4.03 2otlY1 THR 103 HB -0.03 0.01 0.10 -0.04 4.32 4.36 2otlY1 THR 103 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.11 2otlY1 GLU 104 H 0.01 -0.01 -0.26 -0.55 8.60 7.79 2otlY1 GLU 104 HA 0.03 0.21 0.63 -0.75 4.29 4.41 2otlY1 GLU 104 HB2 0.02 -0.03 -0.03 -0.04 2.09 2.00 2otlY1 GLU 104 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 2otlY1 GLU 104 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.21 2otlY1 GLU 104 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 2otlY1 LYS 105 H 0.04 0.16 -0.33 -0.55 8.42 7.73 2otlY1 LYS 105 HA 0.07 -0.03 0.32 -0.75 4.32 3.93 2otlY1 LYS 105 HB2 0.05 -0.13 0.07 -0.04 1.87 1.82 2otlY1 LYS 105 HB3 0.11 0.02 0.02 -0.04 1.79 1.90 2otlY1 LYS 105 HG2 0.32 0.10 -0.17 -0.04 1.46 1.67 2otlY1 LYS 105 HG3 0.10 -0.07 0.07 -0.04 1.46 1.52 2otlY1 LYS 105 HD2 0.04 -0.14 -0.04 -0.04 1.69 1.51 2otlY1 LYS 105 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 2otlY1 LYS 105 HE2 0.16 0.22 0.07 -0.04 2.99 3.41 2otlY1 LYS 105 HE3 0.07 -0.12 0.01 -0.04 2.99 2.92 2otlY1 THR 106 H 0.06 0.13 0.20 -0.55 8.28 8.12 2otlY1 THR 106 HA -0.11 0.17 0.81 -0.75 4.39 4.51 2otlY1 THR 106 HB -0.04 -0.12 0.09 -0.04 4.32 4.22 2otlY1 THR 106 HG23 -0.13 0.08 -0.04 -0.04 1.22 1.09 2otlY1 PRO 107 HA -0.25 0.28 0.58 -0.51 4.44 4.54 2otlY1 PRO 107 HB2 -0.34 0.02 -0.06 -0.04 2.28 1.85 2otlY1 PRO 107 HB3 -1.34 -0.00 -0.09 -0.04 2.02 0.54 2otlY1 PRO 107 HG2 -0.37 -0.02 -0.12 -0.04 2.03 1.48 2otlY1 PRO 107 HG3 -0.63 -0.11 -0.49 -0.04 2.03 0.76 2otlY1 PRO 107 HD2 -0.45 0.19 0.16 -0.04 3.68 3.53 2otlY1 PRO 107 HD3 -1.76 0.04 -0.02 -0.04 3.65 1.86 2otlY1 ASP 108 H -0.08 0.29 0.19 -0.55 8.40 8.25 2otlY1 ASP 108 HA -0.07 0.13 0.83 -0.75 4.63 4.76 2otlY1 ASP 108 HB2 -0.03 -0.05 0.01 -0.04 2.71 2.60 2otlY1 ASP 108 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 2otlY1 LEU 109 H -0.06 0.24 0.12 -0.55 8.37 8.12 2otlY1 LEU 109 HA -0.04 0.17 0.99 -0.75 4.35 4.71 2otlY1 LEU 109 HB2 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2otlY1 LEU 109 HB3 -0.04 -0.11 -0.03 -0.04 1.64 1.43 2otlY1 LEU 109 HG -0.12 0.03 -0.41 -0.04 1.64 1.11 2otlY1 LEU 109 HD13 -0.07 0.00 -0.09 -0.04 0.93 0.73 2otlY1 LEU 109 HD23 -0.05 0.06 -0.07 -0.04 0.89 0.79 2otlY1 SER 110 H -0.02 0.14 0.15 -0.55 8.46 8.19 2otlY1 SER 110 HA -0.01 0.12 0.42 -0.75 4.49 4.26 2otlY1 SER 110 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2otlY1 SER 110 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 2otlY1 ASP 111 H -0.01 0.17 0.19 -0.55 8.40 8.21 2otlY1 ASP 111 HA -0.01 0.16 0.35 -0.75 4.63 4.37 2otlY1 ASP 111 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 2otlY1 ASP 111 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2otlY1 GLU 112 H -0.01 0.05 -0.26 -0.55 8.60 7.83 2otlY1 GLU 112 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2otlY1 GLU 112 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 2otlY1 GLU 112 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 2otlY1 GLU 112 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 2otlY1 GLU 112 HG3 -0.00 -0.01 -0.19 -0.04 2.34 2.10 2otlY1 ASP 113 H -0.01 0.11 -0.12 -0.55 8.40 7.83 2otlY1 ASP 113 HA -0.00 0.03 0.41 -0.75 4.63 4.31 2otlY1 ASP 113 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 2otlY1 ASP 113 HB3 -0.01 0.14 -0.01 -0.04 2.70 2.78 2otlY1 ALA 114 H -0.02 0.48 -0.31 -0.55 8.40 8.00 2otlY1 ALA 114 HA -0.03 0.10 0.38 -0.75 4.34 4.04 2otlY1 ALA 114 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 2otlY1 ARG 115 H -0.01 0.32 -0.27 -0.55 8.46 7.95 2otlY1 ARG 115 HA -0.00 0.07 0.50 -0.75 4.34 4.15 2otlY1 ARG 115 HB2 -0.00 0.05 0.14 -0.04 1.90 2.04 2otlY1 ARG 115 HB3 -0.00 0.11 0.24 -0.04 1.80 2.11 2otlY1 ARG 115 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.45 2otlY1 ARG 115 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.66 2otlY1 ARG 115 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2otlY1 ARG 115 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2otlY1 LEU 116 H -0.00 0.60 0.01 -0.55 8.37 8.43 2otlY1 LEU 116 HA 0.01 0.01 0.41 -0.75 4.35 4.02 2otlY1 LEU 116 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 2otlY1 LEU 116 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 2otlY1 LEU 116 HG -0.00 0.18 0.08 -0.04 1.64 1.86 2otlY1 LEU 116 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 2otlY1 LEU 116 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2otlY1 LEU 117 H -0.00 0.57 -0.25 -0.55 8.37 8.14 2otlY1 LEU 117 HA 0.02 0.02 0.42 -0.75 4.35 4.06 2otlY1 LEU 117 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 2otlY1 LEU 117 HB3 -0.02 0.05 0.12 -0.04 1.64 1.76 2otlY1 LEU 117 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 2otlY1 LEU 117 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2otlY1 LEU 117 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 2otlY1 THR 118 H 0.00 0.43 -0.26 -0.55 8.28 7.91 2otlY1 THR 118 HA 0.02 0.03 0.36 -0.75 4.39 4.05 2otlY1 THR 118 HB 0.01 0.12 0.22 -0.04 4.32 4.63 2otlY1 THR 118 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.15 2otlY1 GLN 119 H 0.02 0.40 -0.26 -0.55 8.47 8.09 2otlY1 GLN 119 HA 0.03 0.01 0.43 -0.75 4.36 4.07 2otlY1 GLN 119 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 2otlY1 GLN 119 HB3 0.02 0.09 0.20 -0.04 2.02 2.29 2otlY1 GLN 119 HG2 0.01 0.02 -0.17 -0.04 2.40 2.23 2otlY1 GLN 119 HG3 0.01 -0.03 0.04 -0.04 2.39 2.36 2otlY1 GLN 119 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 2otlY1 GLN 119 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2otlY1 ARG 120 H 0.03 0.61 -0.00 -0.55 8.46 8.55 2otlY1 ARG 120 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 2otlY1 ARG 120 HB2 0.03 -0.01 0.18 -0.04 1.90 2.06 2otlY1 ARG 120 HB3 0.05 0.17 0.14 -0.04 1.80 2.11 2otlY1 ARG 120 HG2 0.04 0.01 -0.09 -0.04 1.67 1.58 2otlY1 ARG 120 HG3 0.03 -0.06 0.06 -0.04 1.67 1.66 2otlY1 ARG 120 HD2 0.03 -0.09 -0.05 -0.04 3.22 3.08 2otlY1 ARG 120 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.09 2otlY1 HIS 121 H 0.13 0.44 -0.37 -0.55 8.41 8.07 2otlY1 HIS 121 HA -0.00 0.00 0.41 -0.75 4.63 4.29 2otlY1 HIS 121 HB2 -0.00 -0.00 0.07 -0.04 3.26 3.28 2otlY1 HIS 121 HB3 -0.00 0.13 0.11 -0.04 3.20 3.39 2otlY1 HIS 121 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 2otlY1 HIS 121 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.61 2otlY1 ARG 122 H 0.06 0.33 -0.20 -0.55 8.46 8.10 2otlY1 ARG 122 HA -0.09 0.02 0.53 -0.75 4.34 4.04 2otlY1 ARG 122 HB2 0.05 0.07 0.14 -0.04 1.90 2.12 2otlY1 ARG 122 HB3 0.01 -0.02 0.21 -0.04 1.80 1.96 2otlY1 ARG 122 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.52 2otlY1 ARG 122 HG3 0.01 -0.05 0.02 -0.04 1.67 1.60 2otlY1 ARG 122 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.12 2otlY1 ARG 122 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 2otlY1 VAL 123 H -0.00 0.64 0.13 -0.55 8.24 8.46 2otlY1 VAL 123 HA -0.02 -0.05 0.45 -0.75 4.13 3.76 2otlY1 VAL 123 HB 0.01 0.02 0.15 -0.04 2.12 2.26 2otlY1 VAL 123 HG13 0.01 0.08 -0.11 -0.04 0.97 0.91 2otlY1 VAL 123 HG23 -0.00 -0.03 0.05 -0.04 0.95 0.92 2otlY1 GLY 124 H -0.01 0.38 -0.02 -0.55 8.43 8.24 2otlY1 GLY 124 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2otlY1 GLY 124 HA3 -0.04 0.05 0.44 -0.51 4.01 3.96 2otlY1 LYS 125 H -0.02 0.25 0.20 -0.55 8.42 8.30 2otlY1 LYS 125 HA 0.06 0.10 0.50 -0.75 4.32 4.23 2otlY1 LYS 125 HB2 0.12 -0.02 0.11 -0.04 1.87 2.04 2otlY1 LYS 125 HB3 0.12 0.14 -0.16 -0.04 1.79 1.84 2otlY1 LYS 125 HG2 0.02 -0.11 -0.11 -0.04 1.46 1.22 2otlY1 LYS 125 HG3 0.02 0.18 -0.20 -0.04 1.46 1.42 2otlY1 LYS 125 HD2 0.13 -0.01 -0.07 -0.04 1.69 1.70 2otlY1 LYS 125 HD3 0.08 0.02 -0.09 -0.04 1.68 1.65 2otlY1 LYS 125 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 2otlY1 LYS 125 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 2otlY1 PRO 126 HA -0.24 0.10 0.59 -0.51 4.44 4.38 2otlY1 PRO 126 HB2 -0.82 -0.15 0.11 -0.04 2.28 1.38 2otlY1 PRO 126 HB3 -0.40 0.03 0.14 -0.04 2.02 1.75 2otlY1 PRO 126 HG2 -2.68 0.04 -0.00 -0.04 2.03 -0.65 2otlY1 PRO 126 HG3 -1.04 0.01 0.04 -0.04 2.03 1.00 2otlY1 PRO 126 HD2 -0.15 0.17 0.21 -0.04 3.68 3.87 2otlY1 PRO 126 HD3 -0.08 0.15 0.09 -0.04 3.65 3.78 2otlY1 GLN 127 H -0.21 0.08 0.17 -0.55 8.47 7.96 2otlY1 GLN 127 HA -0.07 0.16 0.43 -0.75 4.36 4.13 2otlY1 GLN 127 HB2 -0.05 -0.10 0.08 -0.04 2.15 2.04 2otlY1 GLN 127 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.99 2otlY1 GLN 127 HG2 -0.04 0.07 0.05 -0.04 2.40 2.44 2otlY1 GLN 127 HG3 -0.08 -0.03 0.12 -0.04 2.39 2.37 2otlY1 GLN 127 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2otlY1 GLN 127 HE22 -0.04 -0.01 0.05 -0.04 7.69 7.65 2otlY1 PHE 128 H -0.37 -0.03 -0.19 -0.55 8.34 7.20 2otlY1 PHE 128 HA -0.20 0.06 0.25 -0.75 4.62 3.97 2otlY1 PHE 128 HB2 -0.24 0.20 -0.38 -0.04 3.15 2.69 2otlY1 PHE 128 HB3 -0.49 -0.06 0.14 -0.04 3.06 2.61 2otlY1 PHE 128 HD2 -0.57 0.12 -0.14 -0.04 7.28 6.65 2otlY1 PHE 128 HE2 -0.60 0.03 -0.43 -0.04 7.38 6.33 2otlY1 PHE 128 HZ -2.42 0.01 -0.10 -0.04 7.32 4.77 2otlY1 ASN 129 H 0.17 -0.03 -0.12 -0.55 8.53 8.00 2otlY1 ASN 129 HA 0.19 0.29 0.83 -0.75 4.76 5.31 2otlY1 ASN 129 HB2 0.13 -0.10 0.01 -0.04 2.88 2.87 2otlY1 ASN 129 HB3 -0.33 0.02 0.08 -0.04 2.79 2.51 2otlY1 ASN 129 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 2otlY1 ASN 129 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.65 2otlY1 ARG 130 H 0.13 0.70 0.05 -0.55 8.46 8.78 2otlY1 ARG 130 HA -0.12 -0.05 0.36 -0.75 4.34 3.78 2otlY1 ARG 130 HB2 -0.03 0.38 -0.04 -0.04 1.90 2.17 2otlY1 ARG 130 HB3 0.07 0.05 -0.05 -0.04 1.80 1.82 2otlY1 ARG 130 HG2 -0.06 0.12 -0.18 -0.04 1.67 1.50 2otlY1 ARG 130 HG3 -0.26 -0.10 0.12 -0.04 1.67 1.38 2otlY1 ARG 130 HD2 -0.11 0.13 0.00 -0.04 3.22 3.20 2otlY1 ARG 130 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.12 2otlY1 GLN 131 H -0.14 0.12 0.17 -0.55 8.47 8.08 2otlY1 GLN 131 HA 0.12 0.06 0.45 -0.75 4.36 4.24 2otlY1 GLN 131 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 2otlY1 GLN 131 HB3 -0.01 0.06 0.19 -0.04 2.02 2.22 2otlY1 GLN 131 HG2 -0.12 0.05 0.11 -0.04 2.40 2.40 2otlY1 GLN 131 HG3 -0.04 0.03 -0.05 -0.04 2.39 2.29 2otlY1 GLN 131 HE21 -0.05 -0.13 0.08 -0.04 6.97 6.83 2otlY1 GLN 131 HE22 -0.08 0.08 0.06 -0.04 7.69 7.70 2otlY1 ASP 132 H 0.12 0.15 0.21 -0.55 8.40 8.33 2otlY1 ASP 132 HA -0.24 -0.02 0.34 -0.75 4.63 3.96 2otlY1 ASP 132 HB2 -0.06 0.24 -0.13 -0.04 2.71 2.72 2otlY1 ASP 132 HB3 -0.15 -0.04 0.17 -0.04 2.70 2.64 2otlY1 HIS 133 H 0.11 0.46 -0.33 -0.55 8.41 8.11 2otlY1 HIS 133 HA -0.01 0.14 0.25 -0.75 4.63 4.25 2otlY1 HIS 133 HB2 0.04 0.06 -0.38 -0.04 3.26 2.94 2otlY1 HIS 133 HB3 0.04 0.13 -0.20 -0.04 3.20 3.12 2otlY1 HIS 133 HD2 0.07 0.02 -0.30 -0.04 6.97 6.72 2otlY1 HIS 133 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 2otlY1 HIS 134 H -0.53 0.00 -0.33 -0.55 8.41 7.00 2otlY1 HIS 134 HA -0.15 0.14 0.31 -0.75 4.63 4.18 2otlY1 HIS 134 HB2 -0.15 0.03 0.05 -0.04 3.26 3.16 2otlY1 HIS 134 HB3 -0.49 -0.00 0.02 -0.04 3.20 2.69 2otlY1 HIS 134 HD2 -0.08 0.03 -0.14 -0.04 6.97 6.73 2otlY1 HIS 134 HE1 -0.06 -0.03 0.03 -0.04 7.75 7.64 2otlY1 LYS 135 H -0.45 0.38 -0.52 -0.55 8.42 7.27 2otlY1 LYS 135 HA -0.20 0.15 0.77 -0.75 4.32 4.29 2otlY1 LYS 135 HB2 -0.30 0.15 0.10 -0.04 1.87 1.78 2otlY1 LYS 135 HB3 -0.17 -0.03 0.05 -0.04 1.79 1.60 2otlY1 LYS 135 HG2 -0.23 0.03 -0.01 -0.04 1.46 1.21 2otlY1 LYS 135 HG3 -0.98 -0.10 -0.11 -0.04 1.46 0.23 2otlY1 LYS 135 HD2 -0.23 -0.03 0.03 -0.04 1.69 1.42 2otlY1 LYS 135 HD3 -0.13 0.01 0.01 -0.04 1.68 1.53 2otlY1 LYS 135 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 2otlY1 LYS 135 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2otlY1 LYS 136 H -0.10 0.44 -0.15 -0.55 8.42 8.05 2otlY1 LYS 136 HA -0.04 0.09 0.87 -0.75 4.32 4.49 2otlY1 LYS 136 HB2 -0.07 0.02 -0.19 -0.04 1.87 1.59 2otlY1 LYS 136 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 2otlY1 LYS 136 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.36 2otlY1 LYS 136 HG3 -0.02 -0.16 -0.00 -0.04 1.46 1.23 2otlY1 LYS 136 HD2 -0.03 0.08 0.15 -0.04 1.69 1.85 2otlY1 LYS 136 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.59 2otlY1 LYS 136 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2otlY1 LYS 136 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.91 2otlY1 LYS 137 H -0.01 0.15 0.10 -0.55 8.42 8.10 2otlY1 LYS 137 HA 0.02 0.18 0.32 -0.75 4.32 4.08 2otlY1 LYS 137 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 2otlY1 LYS 137 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 2otlY1 LYS 137 HG2 0.01 0.05 0.01 -0.04 1.46 1.50 2otlY1 LYS 137 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 2otlY1 LYS 137 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2otlY1 LYS 137 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2otlY1 LYS 137 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2otlY1 LYS 137 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2otlY1 ARG 138 H -0.01 0.02 -0.22 -0.55 8.46 7.70 2otlY1 ARG 138 HA 0.00 0.06 0.33 -0.75 4.34 3.98 2otlY1 ARG 138 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 2otlY1 ARG 138 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2otlY1 ARG 138 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 2otlY1 ARG 138 HG3 -0.01 0.07 -0.26 -0.04 1.67 1.43 2otlY1 ARG 138 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2otlY1 ARG 138 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2otlY1 VAL 139 H 0.00 0.40 -0.52 -0.55 8.24 7.57 2otlY1 VAL 139 HA 0.00 0.04 0.80 -0.75 4.13 4.22 2otlY1 VAL 139 HB 0.01 0.14 0.17 -0.04 2.12 2.40 2otlY1 VAL 139 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 2otlY1 VAL 139 HG23 -0.02 -0.05 -0.09 -0.04 0.95 0.75 2otlY1 SER 140 H 0.02 0.10 0.13 -0.55 8.46 8.17 2otlY1 SER 140 HA 0.05 0.20 0.62 -0.75 4.49 4.61 2otlY1 SER 140 HB2 0.01 -0.10 0.14 -0.04 3.95 3.96 2otlY1 SER 140 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 2otlY1 THR 141 H -0.02 0.13 0.15 -0.55 8.28 7.99 2otlY1 THR 141 HA -0.29 0.06 0.32 -0.75 4.39 3.73 2otlY1 THR 141 HB -0.23 0.03 0.11 -0.04 4.32 4.19 2otlY1 THR 141 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 2otlY1 SER 142 H -0.00 -0.01 -0.21 -0.55 8.46 7.70 2otlY1 SER 142 HA 0.07 0.01 0.36 -0.75 4.49 4.17 2otlY1 SER 142 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2otlY1 SER 142 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2otlY1 TRP 143 H 0.25 0.10 0.22 -0.55 7.97 7.99 2otlY1 TRP 143 HA 0.01 -0.01 0.40 -0.75 4.62 4.27 2otlY1 TRP 143 HB2 0.01 0.37 0.14 -0.04 3.23 3.71 2otlY1 TRP 143 HB3 -0.03 -0.06 0.13 -0.04 3.23 3.23 2otlY1 TRP 143 HD1 -0.05 -0.03 -0.23 -0.04 7.22 6.87 2otlY1 TRP 143 HE1 -0.05 -0.03 -0.15 -0.04 10.20 9.93 2otlY1 TRP 143 HE3 0.09 0.05 -0.69 -0.04 7.59 7.00 2otlY1 TRP 143 HZ2 0.00 -0.01 0.03 -0.04 7.44 7.42 2otlY1 TRP 143 HZ3 0.11 0.09 -0.10 -0.04 7.13 7.19 2otlY1 TRP 143 HH2 0.07 0.02 0.02 -0.04 7.19 7.26 2otlY1 ARG 144 H -0.96 0.23 0.19 -0.55 8.46 7.37 2otlY1 ARG 144 HA -0.35 0.10 0.75 -0.75 4.34 4.09 2otlY1 ARG 144 HB2 -0.31 -0.04 0.07 -0.04 1.90 1.57 2otlY1 ARG 144 HB3 -0.24 0.02 0.03 -0.04 1.80 1.56 2otlY1 ARG 144 HG2 -0.13 0.13 -0.47 -0.04 1.67 1.16 2otlY1 ARG 144 HG3 -0.11 -0.02 -0.06 -0.04 1.67 1.44 2otlY1 ARG 144 HD2 -0.08 -0.05 -0.00 -0.04 3.22 3.06 2otlY1 ARG 144 HD3 -0.11 -0.03 0.08 -0.04 3.22 3.13 2otlY1 LYS 145 H -0.27 0.12 0.09 -0.55 8.42 7.81 2otlY1 LYS 145 HA -0.26 0.10 0.47 -0.75 4.32 3.87 2otlY1 LYS 145 HB2 0.07 0.00 0.10 -0.04 1.87 2.00 2otlY1 LYS 145 HB3 -0.05 -0.05 0.09 -0.04 1.79 1.73 2otlY1 LYS 145 HG2 0.01 0.11 -0.30 -0.04 1.46 1.24 2otlY1 LYS 145 HG3 0.12 0.03 0.02 -0.04 1.46 1.58 2otlY1 LYS 145 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.70 2otlY1 LYS 145 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.57 2otlY1 LYS 145 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 2otlY1 LYS 145 HE3 0.07 0.04 -0.01 -0.04 2.99 3.04 2otlY1 PRO 146 HA -0.13 -0.01 0.62 -0.51 4.44 4.41 2otlY1 PRO 146 HB2 -0.01 -0.10 0.09 -0.04 2.28 2.22 2otlY1 PRO 146 HB3 -0.08 0.01 0.15 -0.04 2.02 2.06 2otlY1 PRO 146 HG2 0.06 0.09 0.15 -0.04 2.03 2.28 2otlY1 PRO 146 HG3 0.11 0.06 -0.04 -0.04 2.03 2.12 2otlY1 PRO 146 HD2 0.10 0.07 0.23 -0.04 3.68 4.04 2otlY1 PRO 146 HD3 -0.39 0.19 0.21 -0.04 3.65 3.62 2otlY1 ARG 147 H -0.07 0.12 0.22 -0.55 8.46 8.17 2otlY1 ARG 147 HA -0.02 0.23 0.71 -0.75 4.34 4.51 2otlY1 ARG 147 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.78 2otlY1 ARG 147 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 2otlY1 ARG 147 HG2 -0.07 0.25 -0.12 -0.04 1.67 1.69 2otlY1 ARG 147 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 2otlY1 ARG 147 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2otlY1 ARG 147 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 2otlY1 GLY 148 H -0.03 -0.02 0.02 -0.55 8.43 7.86 2otlY1 GLY 148 HA2 -0.01 0.05 0.46 -0.51 4.01 4.00 2otlY1 GLY 148 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.77 2otlY1 GLN 149 H -0.01 0.13 0.21 -0.55 8.47 8.26 2otlY1 GLN 149 HA 0.00 0.17 0.38 -0.75 4.36 4.15 2otlY1 GLN 149 HB2 -0.00 -0.07 0.09 -0.04 2.15 2.13 2otlY1 GLN 149 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2otlY1 GLN 149 HG2 -0.00 -0.02 0.16 -0.04 2.40 2.49 2otlY1 GLN 149 HG3 -0.00 -0.00 0.07 -0.04 2.39 2.41 2otlY1 GLN 149 HE21 0.00 0.01 0.02 -0.04 6.97 6.97 2otlY1 GLN 149 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66 2otlY1 LEU 150 H -0.00 -0.02 -0.23 -0.55 8.37 7.57 2otlY1 LEU 150 HA 0.01 0.27 0.72 -0.75 4.35 4.59 2otlY1 LEU 150 HB2 -0.00 -0.05 -0.06 -0.04 1.64 1.49 2otlY1 LEU 150 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 2otlY1 LEU 150 HG -0.00 -0.08 -0.07 -0.04 1.64 1.45 2otlY1 LEU 150 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2otlY1 LEU 150 HD23 0.00 0.03 -0.07 -0.04 0.89 0.82 2otlY1 SER 151 H 0.00 0.27 -0.54 -0.55 8.46 7.64 2otlY1 SER 151 HA 0.00 -0.03 0.37 -0.75 4.49 4.08 2otlY1 SER 151 HB2 -0.01 -0.11 0.10 -0.04 3.95 3.89 2otlY1 SER 151 HB3 0.01 0.26 0.02 -0.04 3.93 4.18 2otlY1 LYS 152 H 0.01 0.11 0.21 -0.55 8.42 8.20 2otlY1 LYS 152 HA 0.02 0.18 0.43 -0.75 4.32 4.21 2otlY1 LYS 152 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 2otlY1 LYS 152 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 2otlY1 LYS 152 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 2otlY1 LYS 152 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2otlY1 LYS 152 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2otlY1 LYS 152 HD3 0.01 0.07 -0.01 -0.04 1.68 1.72 2otlY1 LYS 152 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2otlY1 LYS 152 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2otlY1 GLN 153 H 0.04 0.03 -0.03 -0.55 8.47 7.96 2otlY1 GLN 153 HA 0.07 0.16 0.48 -0.75 4.36 4.32 2otlY1 GLN 153 HB2 0.08 0.06 0.17 -0.04 2.15 2.41 2otlY1 GLN 153 HB3 0.06 -0.13 0.11 -0.04 2.02 2.02 2otlY1 GLN 153 HG2 0.19 -0.04 -0.23 -0.04 2.40 2.28 2otlY1 GLN 153 HG3 0.16 0.27 -0.11 -0.04 2.39 2.66 2otlY1 GLN 153 HE21 0.26 -0.03 0.02 -0.04 6.97 7.18 2otlY1 GLN 153 HE22 0.17 0.51 0.21 -0.04 7.69 8.54 2otlY1 ARG 154 H 0.04 -0.06 -0.29 -0.55 8.46 7.60 2otlY1 ARG 154 HA 0.08 0.06 0.30 -0.75 4.34 4.03 2otlY1 ARG 154 HB2 0.02 -0.17 -0.01 -0.04 1.90 1.71 2otlY1 ARG 154 HB3 0.02 0.13 -0.06 -0.04 1.80 1.85 2otlY1 ARG 154 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.62 2otlY1 ARG 154 HG3 0.03 0.20 0.05 -0.04 1.67 1.91 2otlY1 ARG 154 HD2 0.01 -0.03 -0.25 -0.04 3.22 2.91 2otlY1 ARG 154 HD3 0.01 0.17 -0.16 -0.04 3.22 3.20 2otlY1 ARG 155 H 0.04 0.22 -0.56 -0.55 8.46 7.60 2otlY1 ARG 155 HA 0.04 0.12 0.57 -0.75 4.34 4.31 2otlY1 ARG 155 HB2 0.03 0.01 0.05 -0.04 1.90 1.94 2otlY1 ARG 155 HB3 0.03 -0.07 0.07 -0.04 1.80 1.79 2otlY1 ARG 155 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.57 2otlY1 ARG 155 HG3 0.02 0.03 -0.18 -0.04 1.67 1.50 2otlY1 ARG 155 HD2 0.01 0.02 -0.05 -0.04 3.22 3.17 2otlY1 ARG 155 HD3 0.02 0.08 -0.36 -0.04 3.22 2.91 2otlY1 GLY 156 H 0.06 0.47 -0.45 -0.55 8.43 7.96 2otlY1 GLY 156 HA2 0.07 0.05 0.24 -0.51 4.01 3.87 2otlY1 GLY 156 HA3 0.06 0.03 0.46 -0.51 4.01 4.05 2otlY1 ILE 157 H 0.04 0.44 0.01 -0.55 8.25 8.19 2otlY1 ILE 157 HA 0.03 0.05 0.51 -0.75 4.18 4.02 2otlY1 ILE 157 HB 0.03 -0.01 0.07 -0.04 1.89 1.94 2otlY1 ILE 157 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 2otlY1 ILE 157 HG13 0.03 0.05 -0.15 -0.04 1.21 1.09 2otlY1 ILE 157 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 2otlY1 ILE 157 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 2otlY1 LYS 158 H 0.02 0.16 0.19 -0.55 8.42 8.24 2otlY1 LYS 158 HA 0.03 0.01 0.43 -0.75 4.32 4.03 2otlY1 LYS 158 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 2otlY1 LYS 158 HB3 0.02 -0.01 0.16 -0.04 1.79 1.91 2otlY1 LYS 158 HG2 0.01 0.01 -0.23 -0.04 1.46 1.20 2otlY1 LYS 158 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 2otlY1 LYS 158 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2otlY1 LYS 158 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2otlY1 LYS 158 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2otlY1 LYS 158 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2otlY1 GLY 159 H 0.02 0.11 0.14 -0.55 8.43 8.16 2otlY1 GLY 159 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2otlY1 GLY 159 HA3 0.01 0.23 0.80 -0.51 4.01 4.55 2otlY1 LYS 160 H 0.03 0.58 -0.22 -0.55 8.42 8.25 2otlY1 LYS 160 HA 0.04 0.10 0.52 -0.75 4.32 4.22 2otlY1 LYS 160 HB2 0.05 0.26 -0.03 -0.04 1.87 2.11 2otlY1 LYS 160 HB3 0.06 -0.16 0.09 -0.04 1.79 1.73 2otlY1 LYS 160 HG2 0.03 0.09 -0.19 -0.04 1.46 1.35 2otlY1 LYS 160 HG3 0.03 -0.14 -0.14 -0.04 1.46 1.18 2otlY1 LYS 160 HD2 0.05 -0.08 0.01 -0.04 1.69 1.62 2otlY1 LYS 160 HD3 0.04 0.08 -0.20 -0.04 1.68 1.55 2otlY1 LYS 160 HE2 0.02 0.06 -0.08 -0.04 2.99 2.95 2otlY1 LYS 160 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 2otlY1 GLY 161 H 0.03 -0.08 -0.56 -0.55 8.43 7.27 2otlY1 GLY 161 HA2 0.00 -0.06 0.33 -0.51 4.01 3.77 2otlY1 GLY 161 HA3 0.07 0.18 0.62 -0.51 4.01 4.37 2otlY1 ASP 162 H -0.09 0.04 0.12 -0.55 8.40 7.93 2otlY1 ASP 162 HA 0.07 0.09 0.49 -0.75 4.63 4.53 2otlY1 ASP 162 HB2 -0.50 -0.08 0.09 -0.04 2.71 2.18 2otlY1 ASP 162 HB3 -0.19 0.12 -0.05 -0.04 2.70 2.54 2otlY1 THR 163 H 0.16 0.16 0.14 -0.55 8.28 8.19 2otlY1 THR 163 HA 0.29 0.09 0.66 -0.75 4.39 4.67 2otlY1 THR 163 HB 0.17 -0.00 0.10 -0.04 4.32 4.55 2otlY1 THR 163 HG23 0.15 0.00 -0.22 -0.04 1.22 1.11 2otlY1 VAL 164 H -0.51 0.12 0.08 -0.55 8.24 7.38 2otlY1 VAL 164 HA -0.99 0.05 0.37 -0.75 4.13 2.80 2otlY1 VAL 164 HB -0.45 -0.04 0.10 -0.04 2.12 1.70 2otlY1 VAL 164 HG13 -0.44 -0.00 -0.19 -0.04 0.97 0.30 2otlY1 VAL 164 HG23 -2.14 0.02 -0.01 -0.04 0.95 -1.22 2otlY1 GLU 165 H -0.06 0.27 0.25 -0.55 8.60 8.51 2otlY1 GLU 165 HA 0.03 0.17 0.75 -0.75 4.29 4.48 2otlY1 GLU 165 HB2 0.34 -0.01 -0.01 -0.04 2.09 2.38 2otlY1 GLU 165 HB3 0.10 -0.13 0.05 -0.04 1.99 1.96 2otlY1 GLU 165 HG2 0.10 0.05 -0.09 -0.04 2.34 2.36 2otlY1 GLU 165 HG3 0.19 0.26 -0.36 -0.04 2.34 2.40 2otlY1 ALA 166 H 0.02 0.20 0.14 -0.55 8.40 8.22 2otlY1 ALA 166 HA 0.01 0.11 0.30 -0.75 4.34 4.00 2otlY1 ALA 166 HB3 0.00 0.03 0.11 -0.04 1.41 1.50 2otlY1 GLY 167 H 0.02 0.04 -0.26 -0.55 8.43 7.68 2otlY1 GLY 167 HA2 -0.06 0.06 0.31 -0.51 4.01 3.81 2otlY1 GLY 167 HA3 -0.12 0.02 0.28 -0.51 4.01 3.68 2otlY1 PHE 168 H 0.17 0.31 -0.65 -0.55 8.34 7.61 2otlY1 PHE 168 HA 0.03 0.18 0.68 -0.75 4.62 4.75 2otlY1 PHE 168 HB2 -0.04 0.12 0.08 -0.04 3.15 3.27 2otlY1 PHE 168 HB3 0.11 0.00 0.10 -0.04 3.06 3.22 2otlY1 PHE 168 HD2 0.07 0.01 0.05 -0.04 7.28 7.37 2otlY1 PHE 168 HE2 0.04 0.02 -0.00 -0.04 7.38 7.40 2otlY1 PHE 168 HZ 0.03 -0.06 -0.02 -0.04 7.32 7.23 2otlY1 ARG 169 H 0.05 0.44 -0.13 -0.55 8.46 8.27 2otlY1 ARG 169 HA 0.04 -0.02 0.49 -0.75 4.34 4.10 2otlY1 ARG 169 HB2 0.01 0.02 0.08 -0.04 1.90 1.96 2otlY1 ARG 169 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 2otlY1 ARG 169 HG2 0.01 0.00 0.14 -0.04 1.67 1.78 2otlY1 ARG 169 HG3 0.00 -0.07 0.07 -0.04 1.67 1.63 2otlY1 ARG 169 HD2 0.00 0.01 0.07 -0.04 3.22 3.26 2otlY1 ARG 169 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2otlY1 SER 170 H 0.03 0.03 0.14 -0.55 8.46 8.11 2otlY1 SER 170 HA 0.03 0.19 0.60 -0.75 4.49 4.56 2otlY1 SER 170 HB2 0.02 0.03 0.08 -0.04 3.95 4.05 2otlY1 SER 170 HB3 0.03 0.06 0.08 -0.04 3.93 4.05 2otlY1 PRO 171 HA 0.00 0.05 0.41 -0.51 4.44 4.40 2otlY1 PRO 171 HB2 0.01 -0.10 0.04 -0.04 2.28 2.19 2otlY1 PRO 171 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 2otlY1 PRO 171 HG2 0.01 0.09 0.11 -0.04 2.03 2.20 2otlY1 PRO 171 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2otlY1 PRO 171 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 2otlY1 PRO 171 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 2otlY1 THR 172 H 0.00 0.15 0.18 -0.55 8.28 8.07 2otlY1 THR 172 HA 0.01 0.12 0.40 -0.75 4.39 4.17 2otlY1 THR 172 HB 0.00 -0.11 0.17 -0.04 4.32 4.35 2otlY1 THR 172 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 2otlY1 ALA 173 H 0.01 0.02 -0.16 -0.55 8.40 7.73 2otlY1 ALA 173 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2otlY1 ALA 173 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 2otlY1 VAL 174 H 0.01 0.26 -0.43 -0.55 8.24 7.53 2otlY1 VAL 174 HA 0.02 0.25 0.94 -0.75 4.13 4.58 2otlY1 VAL 174 HB 0.01 -0.12 -0.23 -0.04 2.12 1.73 2otlY1 VAL 174 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 2otlY1 VAL 174 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2otlY1 ARG 175 H 0.02 0.33 -0.03 -0.55 8.46 8.22 2otlY1 ARG 175 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 2otlY1 ARG 175 HB2 0.01 0.13 -0.10 -0.04 1.90 1.90 2otlY1 ARG 175 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 2otlY1 ARG 175 HG2 0.01 0.02 -0.24 -0.04 1.67 1.42 2otlY1 ARG 175 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2otlY1 ARG 175 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2otlY1 ARG 175 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2otlY1 GLY 176 H 0.02 0.13 0.16 -0.55 8.43 8.20 2otlY1 GLY 176 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 2otlY1 GLY 176 HA3 0.03 0.12 0.73 -0.51 4.01 4.38 2otlY1 LYS 177 H 0.04 0.50 -0.21 -0.55 8.42 8.20 2otlY1 LYS 177 HA 0.08 -0.01 0.46 -0.75 4.32 4.10 2otlY1 LYS 177 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 2otlY1 LYS 177 HB3 0.06 0.04 -0.10 -0.04 1.79 1.75 2otlY1 LYS 177 HG2 0.06 -0.06 -0.13 -0.04 1.46 1.28 2otlY1 LYS 177 HG3 0.03 0.02 -0.08 -0.04 1.46 1.39 2otlY1 LYS 177 HD2 0.01 -0.13 0.06 -0.04 1.69 1.59 2otlY1 LYS 177 HD3 0.02 0.23 0.03 -0.04 1.68 1.92 2otlY1 LYS 177 HE2 -0.00 -0.13 0.04 -0.04 2.99 2.86 2otlY1 LYS 177 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2otlY1 HIS 178 H 0.21 0.53 0.23 -0.55 8.41 8.83 2otlY1 HIS 178 HA 0.04 0.09 0.42 -0.75 4.63 4.42 2otlY1 HIS 178 HB2 0.08 0.02 0.05 -0.04 3.26 3.36 2otlY1 HIS 178 HB3 0.12 -0.12 0.06 -0.04 3.20 3.22 2otlY1 HIS 178 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 2otlY1 HIS 178 HE1 0.06 0.07 0.01 -0.04 7.75 7.84 2otlY1 PRO 179 HA -0.00 0.16 0.44 -0.51 4.44 4.52 2otlY1 PRO 179 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 2otlY1 PRO 179 HB3 -0.05 0.05 0.10 -0.04 2.02 2.09 2otlY1 PRO 179 HG2 -0.36 -0.02 0.09 -0.04 2.03 1.69 2otlY1 PRO 179 HG3 -0.24 0.05 0.07 -0.04 2.03 1.87 2otlY1 PRO 179 HD2 -1.16 0.04 0.22 -0.04 3.68 2.74 2otlY1 PRO 179 HD3 -0.24 0.18 0.14 -0.04 3.65 3.68 2otlY1 SER 180 H 0.60 0.03 -0.33 -0.55 8.46 8.21 2otlY1 SER 180 HA 0.08 0.10 0.35 -0.75 4.49 4.27 2otlY1 SER 180 HB2 0.13 0.13 0.05 -0.04 3.95 4.22 2otlY1 SER 180 HB3 0.30 0.01 0.05 -0.04 3.93 4.25 2otlY1 GLY 181 H 0.13 0.34 -0.48 -0.55 8.43 7.88 2otlY1 GLY 181 HA2 -0.01 0.04 0.20 -0.51 4.01 3.74 2otlY1 GLY 181 HA3 -0.10 0.16 0.76 -0.51 4.01 4.32 2otlY1 PHE 182 H 0.11 -0.06 -0.23 -0.55 8.34 7.61 2otlY1 PHE 182 HA -0.00 0.28 0.44 -0.75 4.62 4.59 2otlY1 PHE 182 HB2 -0.10 -0.12 -0.03 -0.04 3.15 2.85 2otlY1 PHE 182 HB3 -0.06 -0.02 -0.12 -0.04 3.06 2.81 2otlY1 PHE 182 HD2 -0.06 0.12 -0.33 -0.04 7.28 6.97 2otlY1 PHE 182 HE2 -0.03 0.16 -0.60 -0.04 7.38 6.87 2otlY1 PHE 182 HZ -0.03 0.03 -0.44 -0.04 7.32 6.84 2otlY1 GLU 183 H 0.25 0.45 0.37 -0.55 8.60 9.13 2otlY1 GLU 183 HA 0.10 0.12 0.79 -0.75 4.29 4.54 2otlY1 GLU 183 HB2 0.08 -0.05 0.09 -0.04 2.09 2.17 2otlY1 GLU 183 HB3 0.05 0.04 0.03 -0.04 1.99 2.08 2otlY1 GLU 183 HG2 0.07 0.08 -0.05 -0.04 2.34 2.40 2otlY1 GLU 183 HG3 0.05 -0.06 0.00 -0.04 2.34 2.29 2otlY1 GLU 184 H 0.06 0.19 0.12 -0.55 8.60 8.42 2otlY1 GLU 184 HA -0.02 0.21 0.69 -0.75 4.29 4.42 2otlY1 GLU 184 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2otlY1 GLU 184 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 2otlY1 GLU 184 HG2 0.07 -0.03 -0.15 -0.04 2.34 2.20 2otlY1 GLU 184 HG3 0.11 0.12 0.02 -0.04 2.34 2.55 2otlY1 VAL 185 H -0.04 0.36 0.23 -0.55 8.24 8.25 2otlY1 VAL 185 HA -0.00 0.12 0.69 -0.75 4.13 4.18 2otlY1 VAL 185 HB -0.04 -0.03 0.02 -0.04 2.12 2.02 2otlY1 VAL 185 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2otlY1 VAL 185 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 2otlY1 ARG 186 H -0.00 0.18 0.07 -0.55 8.46 8.16 2otlY1 ARG 186 HA -0.07 0.21 0.80 -0.75 4.34 4.53 2otlY1 ARG 186 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 2otlY1 ARG 186 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 2otlY1 ARG 186 HG2 -0.25 -0.06 -0.12 -0.04 1.67 1.20 2otlY1 ARG 186 HG3 -0.10 0.10 0.04 -0.04 1.67 1.67 2otlY1 ARG 186 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 2otlY1 ARG 186 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.22 2otlY1 VAL 187 H -0.13 0.53 0.22 -0.55 8.24 8.31 2otlY1 VAL 187 HA -0.02 0.15 0.94 -0.75 4.13 4.44 2otlY1 VAL 187 HB -0.04 0.12 -0.24 -0.04 2.12 1.92 2otlY1 VAL 187 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.62 2otlY1 VAL 187 HG23 -0.02 -0.05 -0.17 -0.04 0.95 0.67 2otlY1 HIS 188 H 0.11 0.11 0.20 -0.55 8.41 8.28 2otlY1 HIS 188 HA -0.00 0.17 0.97 -0.75 4.63 5.01 2otlY1 HIS 188 HB2 -0.00 0.00 0.03 -0.04 3.26 3.26 2otlY1 HIS 188 HB3 -0.00 0.00 0.06 -0.04 3.20 3.22 2otlY1 HIS 188 HD2 -0.00 0.09 -0.07 -0.04 6.97 6.95 2otlY1 HIS 188 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 2otlY1 ASN 189 H 0.06 0.11 0.16 -0.55 8.53 8.31 2otlY1 ASN 189 HA 0.02 0.22 0.55 -0.75 4.76 4.80 2otlY1 ASN 189 HB2 0.02 -0.10 0.16 -0.04 2.88 2.92 2otlY1 ASN 189 HB3 0.04 0.19 -0.05 -0.04 2.79 2.92 2otlY1 ASN 189 HD21 0.02 0.07 -0.07 -0.04 7.03 7.02 2otlY1 ASN 189 HD22 0.03 0.09 -0.09 -0.04 7.74 7.72 2otlY1 VAL 190 H 0.01 0.20 0.14 -0.55 8.24 8.03 2otlY1 VAL 190 HA -0.00 0.15 0.35 -0.75 4.13 3.87 2otlY1 VAL 190 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 2otlY1 VAL 190 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2otlY1 VAL 190 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 2otlY1 ASP 191 H 0.01 0.07 -0.10 -0.55 8.40 7.83 2otlY1 ASP 191 HA 0.00 0.13 0.34 -0.75 4.63 4.35 2otlY1 ASP 191 HB2 0.01 -0.04 0.02 -0.04 2.71 2.65 2otlY1 ASP 191 HB3 0.01 0.08 0.03 -0.04 2.70 2.78 2otlY1 ASP 192 H 0.02 0.12 -0.53 -0.55 8.40 7.45 2otlY1 ASP 192 HA 0.02 0.15 0.46 -0.75 4.63 4.50 2otlY1 ASP 192 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 2otlY1 ASP 192 HB3 0.02 0.11 0.07 -0.04 2.70 2.86 2otlY1 LEU 193 H -0.00 0.41 -0.32 -0.55 8.37 7.91 2otlY1 LEU 193 HA -0.02 0.06 0.34 -0.75 4.35 3.98 2otlY1 LEU 193 HB2 -0.01 0.13 0.05 -0.04 1.64 1.77 2otlY1 LEU 193 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2otlY1 LEU 193 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 2otlY1 LEU 193 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 2otlY1 LEU 193 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 2otlY1 GLU 194 H -0.00 0.29 -0.53 -0.55 8.60 7.81 2otlY1 GLU 194 HA -0.01 0.04 0.52 -0.75 4.29 4.09 2otlY1 GLU 194 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2otlY1 GLU 194 HB3 0.00 0.07 0.12 -0.04 1.99 2.14 2otlY1 GLU 194 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.16 2otlY1 GLU 194 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2otlY1 GLY 195 H -0.00 0.18 0.17 -0.55 8.43 8.23 2otlY1 GLY 195 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 2otlY1 GLY 195 HA3 0.00 0.16 0.74 -0.51 4.01 4.40 2otlY1 VAL 196 H -0.01 0.27 -0.46 -0.55 8.24 7.49 2otlY1 VAL 196 HA -0.00 0.01 0.43 -0.75 4.13 3.81 2otlY1 VAL 196 HB -0.02 0.15 0.03 -0.04 2.12 2.23 2otlY1 VAL 196 HG13 -0.04 -0.03 -0.37 -0.04 0.97 0.49 2otlY1 VAL 196 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.72 2otlY1 ASP 197 H 0.01 0.14 0.18 -0.55 8.40 8.18 2otlY1 ASP 197 HA 0.01 0.16 0.74 -0.75 4.63 4.78 2otlY1 ASP 197 HB2 0.02 0.13 0.13 -0.04 2.71 2.94 2otlY1 ASP 197 HB3 0.03 -0.04 0.29 -0.04 2.70 2.94 2otlY1 GLY 198 H 0.00 0.30 0.16 -0.55 8.43 8.35 2otlY1 GLY 198 HA2 -0.04 0.17 0.39 -0.51 4.01 4.01 2otlY1 GLY 198 HA3 -0.00 0.38 0.36 -0.51 4.01 4.24 2otlY1 ASP 199 H 0.06 -0.10 -0.50 -0.55 8.40 7.32 2otlY1 ASP 199 HA 0.13 0.21 0.73 -0.75 4.63 4.95 2otlY1 ASP 199 HB2 0.05 -0.08 0.08 -0.04 2.71 2.72 2otlY1 ASP 199 HB3 0.04 -0.01 0.03 -0.04 2.70 2.72 2otlY1 THR 200 H 0.11 0.04 0.04 -0.55 8.28 7.92 2otlY1 THR 200 HA 0.10 0.17 0.82 -0.75 4.39 4.74 2otlY1 THR 200 HB 0.06 -0.05 0.20 -0.04 4.32 4.49 2otlY1 THR 200 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17 2otlY1 GLU 201 H 0.11 0.73 0.29 -0.55 8.60 9.18 2otlY1 GLU 201 HA 0.15 0.09 1.12 -0.75 4.29 4.89 2otlY1 GLU 201 HB2 -0.01 -0.09 -0.02 -0.04 2.09 1.92 2otlY1 GLU 201 HB3 -0.01 0.15 -0.03 -0.04 1.99 2.06 2otlY1 GLU 201 HG2 0.05 0.06 -0.12 -0.04 2.34 2.29 2otlY1 GLU 201 HG3 0.06 -0.17 -0.07 -0.04 2.34 2.12 2otlY1 ALA 202 H -0.17 0.53 0.25 -0.55 8.40 8.46 2otlY1 ALA 202 HA -0.55 0.18 0.80 -0.75 4.34 4.02 2otlY1 ALA 202 HB3 -0.80 -0.01 -0.09 -0.04 1.41 0.46 2otlY1 VAL 203 H -0.22 0.68 0.25 -0.55 8.24 8.41 2otlY1 VAL 203 HA -0.10 0.28 1.18 -0.75 4.13 4.73 2otlY1 VAL 203 HB -0.11 0.08 -0.08 -0.04 2.12 1.97 2otlY1 VAL 203 HG13 -0.08 -0.04 -0.24 -0.04 0.97 0.57 2otlY1 VAL 203 HG23 -0.06 0.02 -0.15 -0.04 0.95 0.72 2otlY1 ARG 204 H -0.07 0.62 0.28 -0.55 8.46 8.74 2otlY1 ARG 204 HA -0.05 0.04 0.90 -0.75 4.34 4.48 2otlY1 ARG 204 HB2 -0.03 0.02 -0.11 -0.04 1.90 1.74 2otlY1 ARG 204 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.77 2otlY1 ARG 204 HG2 -0.03 -0.02 -0.24 -0.04 1.67 1.34 2otlY1 ARG 204 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.59 2otlY1 ARG 204 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.12 2otlY1 ARG 204 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2otlY1 ILE 205 H -0.05 0.16 0.05 -0.55 8.25 7.86 2otlY1 ILE 205 HA -0.10 0.19 0.61 -0.75 4.18 4.12 2otlY1 ILE 205 HB -0.04 0.06 0.09 -0.04 1.89 1.97 2otlY1 ILE 205 HG12 -0.05 -0.02 -0.13 -0.04 1.49 1.25 2otlY1 ILE 205 HG13 -0.05 -0.07 -0.08 -0.04 1.21 0.97 2otlY1 ILE 205 HG23 -0.04 0.05 -0.14 -0.04 0.93 0.76 2otlY1 ILE 205 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.72 2otlY1 ALA 206 H -0.24 0.48 0.30 -0.55 8.40 8.40 2otlY1 ALA 206 HA -0.10 0.02 0.36 -0.75 4.34 3.87 2otlY1 ALA 206 HB3 -0.24 -0.02 0.10 -0.04 1.41 1.21 2otlY1 SER 207 H -0.01 0.11 0.18 -0.55 8.46 8.19 2otlY1 SER 207 HA -0.00 0.17 0.42 -0.75 4.49 4.32 2otlY1 SER 207 HB2 0.01 0.03 0.06 -0.04 3.95 4.02 2otlY1 SER 207 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 2otlY1 LYS 208 H 0.02 -0.03 -0.30 -0.55 8.42 7.56 2otlY1 LYS 208 HA 0.02 0.09 0.37 -0.75 4.32 4.05 2otlY1 LYS 208 HB2 0.07 -0.06 0.01 -0.04 1.87 1.84 2otlY1 LYS 208 HB3 0.05 -0.00 -0.11 -0.04 1.79 1.69 2otlY1 LYS 208 HG2 0.03 0.03 0.02 -0.04 1.46 1.49 2otlY1 LYS 208 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.43 2otlY1 LYS 208 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2otlY1 LYS 208 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2otlY1 LYS 208 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2otlY1 LYS 208 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2otlY1 VAL 209 H 0.02 0.27 -0.35 -0.55 8.24 7.63 2otlY1 VAL 209 HA 0.03 -0.07 0.49 -0.75 4.13 3.82 2otlY1 VAL 209 HB -0.01 0.15 0.01 -0.04 2.12 2.23 2otlY1 VAL 209 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 2otlY1 VAL 209 HG23 0.01 -0.02 0.10 -0.04 0.95 1.00 2otlY1 GLY 210 H 0.01 0.01 0.21 -0.55 8.43 8.12 2otlY1 GLY 210 HA2 0.01 0.25 0.57 -0.51 4.01 4.33 2otlY1 GLY 210 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 2otlY1 ALA 211 H 0.01 0.21 0.16 -0.55 8.40 8.23 2otlY1 ALA 211 HA 0.00 0.11 0.33 -0.75 4.34 4.03 2otlY1 ALA 211 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2otlY1 ARG 212 H 0.00 0.09 -0.11 -0.55 8.46 7.89 2otlY1 ARG 212 HA 0.00 0.11 0.43 -0.75 4.34 4.13 2otlY1 ARG 212 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 2otlY1 ARG 212 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 2otlY1 ARG 212 HG2 0.00 -0.00 -0.19 -0.04 1.67 1.44 2otlY1 ARG 212 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 2otlY1 ARG 212 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 2otlY1 ARG 212 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2otlY1 LYS 213 H 0.00 0.09 -0.12 -0.55 8.42 7.84 2otlY1 LYS 213 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2otlY1 LYS 213 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 2otlY1 LYS 213 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 2otlY1 LYS 213 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 2otlY1 LYS 213 HG3 0.01 -0.07 0.12 -0.04 1.46 1.48 2otlY1 LYS 213 HD2 0.02 0.07 0.10 -0.04 1.69 1.84 2otlY1 LYS 213 HD3 0.02 -0.06 0.14 -0.04 1.68 1.74 2otlY1 LYS 213 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 2otlY1 LYS 213 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2otlY1 ARG 214 H 0.00 0.56 -0.28 -0.55 8.46 8.18 2otlY1 ARG 214 HA -0.01 0.02 0.30 -0.75 4.34 3.89 2otlY1 ARG 214 HB2 -0.00 0.05 0.04 -0.04 1.90 1.94 2otlY1 ARG 214 HB3 -0.01 -0.04 -0.08 -0.04 1.80 1.63 2otlY1 ARG 214 HG2 -0.01 -0.05 -0.10 -0.04 1.67 1.47 2otlY1 ARG 214 HG3 -0.00 0.06 -0.30 -0.04 1.67 1.38 2otlY1 ARG 214 HD2 0.00 0.19 -0.11 -0.04 3.22 3.26 2otlY1 ARG 214 HD3 0.00 -0.11 -0.22 -0.04 3.22 2.86 2otlY1 GLU 215 H -0.01 0.59 -0.03 -0.55 8.60 8.61 2otlY1 GLU 215 HA -0.01 -0.02 0.33 -0.75 4.29 3.84 2otlY1 GLU 215 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 2otlY1 GLU 215 HB3 -0.01 0.13 0.14 -0.04 1.99 2.21 2otlY1 GLU 215 HG2 -0.01 -0.01 -0.22 -0.04 2.34 2.06 2otlY1 GLU 215 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 2otlY1 ARG 216 H -0.01 0.31 -0.38 -0.55 8.46 7.84 2otlY1 ARG 216 HA -0.01 0.06 0.53 -0.75 4.34 4.17 2otlY1 ARG 216 HB2 -0.00 0.08 0.16 -0.04 1.90 2.09 2otlY1 ARG 216 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 2otlY1 ARG 216 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 2otlY1 ARG 216 HG3 -0.00 0.17 0.07 -0.04 1.67 1.87 2otlY1 ARG 216 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 2otlY1 ARG 216 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2otlY1 ILE 217 H -0.01 0.56 -0.02 -0.55 8.25 8.23 2otlY1 ILE 217 HA -0.02 -0.04 0.31 -0.75 4.18 3.68 2otlY1 ILE 217 HB -0.02 0.14 0.10 -0.04 1.89 2.06 2otlY1 ILE 217 HG12 -0.01 -0.17 -0.27 -0.04 1.49 1.00 2otlY1 ILE 217 HG13 -0.01 0.30 0.05 -0.04 1.21 1.52 2otlY1 ILE 217 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2otlY1 ILE 217 HD13 -0.01 -0.01 -0.34 -0.04 0.88 0.48 2otlY1 GLU 218 H -0.02 0.80 -0.09 -0.55 8.60 8.74 2otlY1 GLU 218 HA -0.04 0.04 0.39 -0.75 4.29 3.93 2otlY1 GLU 218 HB2 -0.03 0.07 0.05 -0.04 2.09 2.14 2otlY1 GLU 218 HB3 -0.04 -0.05 -0.06 -0.04 1.99 1.80 2otlY1 GLU 218 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.23 2otlY1 GLU 218 HG3 -0.03 0.07 -0.06 -0.04 2.34 2.28 2otlY1 GLU 219 H -0.02 0.48 -0.14 -0.55 8.60 8.37 2otlY1 GLU 219 HA -0.03 0.03 0.55 -0.75 4.29 4.09 2otlY1 GLU 219 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2otlY1 GLU 219 HB3 -0.02 0.02 0.15 -0.04 1.99 2.10 2otlY1 GLU 219 HG2 -0.01 0.22 0.29 -0.04 2.34 2.79 2otlY1 GLU 219 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 2otlY1 GLU 220 H -0.02 0.48 -0.11 -0.55 8.60 8.40 2otlY1 GLU 220 HA -0.02 0.04 0.40 -0.75 4.29 3.96 2otlY1 GLU 220 HB2 -0.01 0.09 0.13 -0.04 2.09 2.25 2otlY1 GLU 220 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 2otlY1 GLU 220 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2otlY1 GLU 220 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 2otlY1 ALA 221 H -0.03 0.30 -0.45 -0.55 8.40 7.67 2otlY1 ALA 221 HA -0.04 0.07 0.47 -0.75 4.34 4.08 2otlY1 ALA 221 HB3 -0.05 0.07 0.04 -0.04 1.41 1.43 2otlY1 GLU 222 H -0.04 0.39 -0.04 -0.55 8.60 8.36 2otlY1 GLU 222 HA -0.04 0.02 0.44 -0.75 4.29 3.95 2otlY1 GLU 222 HB2 -0.04 -0.04 0.21 -0.04 2.09 2.17 2otlY1 GLU 222 HB3 -0.03 0.14 0.19 -0.04 1.99 2.25 2otlY1 GLU 222 HG2 -0.02 0.05 -0.16 -0.04 2.34 2.17 2otlY1 GLU 222 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.27 2otlY1 ASP 223 H -0.02 0.39 -0.28 -0.55 8.40 7.95 2otlY1 ASP 223 HA -0.01 0.03 0.44 -0.75 4.63 4.34 2otlY1 ASP 223 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 2otlY1 ASP 223 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 2otlY1 ALA 224 H -0.02 0.30 -0.52 -0.55 8.40 7.62 2otlY1 ALA 224 HA -0.01 0.10 0.72 -0.75 4.34 4.39 2otlY1 ALA 224 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.47 2otlY1 GLY 225 H -0.02 0.35 -0.51 -0.55 8.43 7.71 2otlY1 GLY 225 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 2otlY1 GLY 225 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.89 2otlY1 ILE 226 H -0.04 0.52 -0.06 -0.55 8.25 8.12 2otlY1 ILE 226 HA -0.10 0.24 1.01 -0.75 4.18 4.57 2otlY1 ILE 226 HB -0.07 -0.11 -0.00 -0.04 1.89 1.67 2otlY1 ILE 226 HG12 -0.05 -0.01 -0.25 -0.04 1.49 1.14 2otlY1 ILE 226 HG13 -0.04 0.06 -0.49 -0.04 1.21 0.70 2otlY1 ILE 226 HG23 -0.14 0.07 -0.20 -0.04 0.93 0.62 2otlY1 ILE 226 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2otlY1 ARG 227 H -0.23 0.27 0.12 -0.55 8.46 8.07 2otlY1 ARG 227 HA -0.10 -0.09 0.48 -0.75 4.34 3.87 2otlY1 ARG 227 HB2 -0.09 0.13 0.09 -0.04 1.90 1.99 2otlY1 ARG 227 HB3 -0.38 -0.03 0.05 -0.04 1.80 1.40 2otlY1 ARG 227 HG2 -0.18 -0.16 -0.58 -0.04 1.67 0.71 2otlY1 ARG 227 HG3 -0.08 -0.06 -0.27 -0.04 1.67 1.22 2otlY1 ARG 227 HD2 0.02 0.13 -0.06 -0.04 3.22 3.27 2otlY1 ARG 227 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.01 2otlY1 VAL 228 H -0.10 0.18 0.01 -0.55 8.24 7.79 2otlY1 VAL 228 HA -0.12 0.20 0.91 -0.75 4.13 4.37 2otlY1 VAL 228 HB -0.07 -0.00 0.02 -0.04 2.12 2.03 2otlY1 VAL 228 HG13 -0.05 -0.04 -0.34 -0.04 0.97 0.50 2otlY1 VAL 228 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.67 2otlY1 LEU 229 H -0.12 0.62 0.15 -0.55 8.37 8.48 2otlY1 LEU 229 HA -0.07 0.09 0.36 -0.75 4.35 3.97 2otlY1 LEU 229 HB2 -0.05 -0.06 0.03 -0.04 1.64 1.52 2otlY1 LEU 229 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.57 2otlY1 LEU 229 HG -0.21 0.00 -0.17 -0.04 1.64 1.22 2otlY1 LEU 229 HD13 -0.12 -0.02 -0.21 -0.04 0.93 0.54 2otlY1 LEU 229 HD23 -0.42 0.01 -0.10 -0.04 0.89 0.34 2otlY1 ASN 230 H -0.03 0.02 -0.17 -0.55 8.53 7.81 2otlY1 ASN 230 HA 0.05 0.25 0.82 -0.75 4.76 5.13 2otlY1 ASN 230 HB2 0.03 0.04 0.05 -0.04 2.88 2.95 2otlY1 ASN 230 HB3 0.02 0.00 -0.03 -0.04 2.79 2.75 2otlY1 ASN 230 HD21 -0.03 0.27 0.12 -0.04 7.03 7.35 2otlY1 ASN 230 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 2otlY1 PRO 231 HA -0.03 0.01 0.66 -0.51 4.44 4.57 2otlY1 PRO 231 HB2 -0.19 -0.00 0.02 -0.04 2.28 2.07 2otlY1 PRO 231 HB3 -0.09 0.06 -0.00 -0.04 2.02 1.95 2otlY1 PRO 231 HG2 -0.13 -0.07 -0.03 -0.04 2.03 1.76 2otlY1 PRO 231 HG3 -0.08 0.08 -0.00 -0.04 2.03 1.98 2otlY1 PRO 231 HD2 0.11 0.07 0.18 -0.04 3.68 4.00 2otlY1 PRO 231 HD3 0.01 0.38 -0.45 -0.04 3.65 3.55 2otlY1 THR 232 H -0.05 0.05 0.15 -0.55 8.28 7.89 2otlY1 THR 232 HA 0.09 0.12 0.52 -0.75 4.39 4.36 2otlY1 THR 232 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 2otlY1 THR 232 HG23 0.03 0.01 -0.17 -0.04 1.22 1.04 2otlY1 TYR 233 H 0.23 0.18 0.13 -0.55 8.29 8.27 2otlY1 TYR 233 HA -0.00 0.28 0.87 -0.75 4.56 4.95 2otlY1 TYR 233 HB2 0.00 -0.03 0.13 -0.04 3.06 3.11 2otlY1 TYR 233 HB3 0.00 -0.01 -0.09 -0.04 2.98 2.84 2otlY1 TYR 233 HD2 0.00 0.00 -0.21 -0.04 7.15 6.91 2otlY1 TYR 233 HE2 0.00 0.05 -0.05 -0.04 6.85 6.81 2otlY1 VAL 234 H -0.02 0.56 0.25 -0.55 8.24 8.48 2otlY1 VAL 234 HA 0.04 0.13 0.81 -0.75 4.13 4.35 2otlY1 VAL 234 HB -0.01 0.05 0.00 -0.04 2.12 2.12 2otlY1 VAL 234 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 2otlY1 VAL 234 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 2otlY1 GLU 235 H 0.02 0.13 0.08 -0.55 8.60 8.28 2otlY1 GLU 235 HA 0.03 0.14 0.48 -0.75 4.29 4.19 2otlY1 GLU 235 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2otlY1 GLU 235 HB3 0.02 0.09 -0.10 -0.04 1.99 1.96 2otlY1 GLU 235 HG2 0.02 0.03 -0.02 -0.04 2.34 2.32 2otlY1 GLU 235 HG3 0.03 0.01 -0.10 -0.04 2.34 2.24 2otlY1 VAL 236 H 0.02 0.64 0.21 -0.55 8.24 8.56 2otlY1 VAL 236 HA 0.01 0.18 0.69 -0.75 4.13 4.25 2otlY1 VAL 236 HB 0.01 0.06 0.06 -0.04 2.12 2.20 2otlY1 VAL 236 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 2otlY1 VAL 236 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70