============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 1 0.840 12.894 49.129 -17.626 -99.200 -91.000 PHE 4 1.000 1.540 50.431 -13.723 -99.200 -91.000 TRP 10 1.040 0.952 40.241 -10.356 -99.200 -91.000 TRP6 10 1.020 -1.205 40.057 -9.394 -99.200 -91.000 TYR 17 0.840 -5.538 32.952 -18.466 -99.200 -91.000 TYR 22 0.840 -15.222 33.541 -23.865 -99.200 -91.000 HIS 28 0.900 -17.567 32.171 -26.748 -99.200 -91.000 PHE 35 1.000 -8.452 37.632 -23.817 -99.200 -91.000 PHE 39 1.000 -2.305 36.159 -19.232 -99.200 -91.000 TRP 42 1.040 3.487 40.257 -21.255 -99.200 -91.000 TRP6 42 1.020 4.934 42.119 -21.102 -99.200 -91.000 PHE 50 1.000 1.054 34.987 -16.787 -99.200 -91.000 HIS 54 0.900 -15.445 26.092 -16.375 -99.200 -91.000 PHE 64 1.000 -13.603 40.897 -25.007 -99.200 -91.000 HIS 69 0.900 -15.743 49.082 -18.013 -99.200 -91.000 PHE 72 1.000 -10.981 54.110 -10.828 -99.200 -91.000 TYR 73 0.840 -9.669 55.002 -17.216 -99.200 -91.000 PHE 75 1.000 -13.406 49.924 -21.898 -99.200 -91.000 HIS 84 0.900 -9.813 50.154 -17.527 -99.200 -91.000 PHE 86 1.000 -8.615 48.414 -12.439 -99.200 -91.000 TYR 92 0.840 -12.478 46.589 -9.549 -99.200 -91.000 HIS 97 0.900 -12.246 46.044 -16.427 -99.200 -91.000 PHE 98 1.000 -8.587 43.074 -23.541 -99.200 -91.000 TRP 104 1.040 -12.270 43.945 -29.138 -99.200 -91.000 TRP6 104 1.020 -10.186 44.986 -28.728 -99.200 -91.000 TYR 111 0.840 -8.577 49.524 -32.913 -99.200 -91.000 PHE 114 1.000 -0.324 38.111 -29.897 -99.200 -91.000 HIS 119 0.900 -0.122 48.648 -24.240 -99.200 -91.000 PHE 121 1.000 -3.376 39.382 -20.861 -99.200 -91.000 HIS 123 0.900 -0.403 49.285 -19.088 -99.200 -91.000 HIS 129 0.900 0.597 53.542 -21.393 -99.200 -91.000 PHE 138 1.000 5.288 55.220 -28.301 -99.200 -91.000 TYR 141 0.840 -3.856 48.189 -32.972 -99.200 -91.000 TYR 143 0.840 -1.938 43.010 -38.108 -99.200 -91.000 HIS 148 0.900 7.687 32.371 -32.128 -99.200 -91.000 PHE 149 1.000 4.815 41.096 -30.620 -99.200 -91.000 TYR 163 0.840 6.899 40.128 -11.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1nB1 TYR 104 HA 0.06 -0.14 0.11 -0.75 4.56 3.84 2d1nB1 TYR 104 HB2 0.05 0.03 -0.01 -0.04 3.06 3.09 2d1nB1 TYR 104 HB3 0.07 0.01 -0.01 -0.04 2.98 3.01 2d1nB1 TYR 104 HD2 0.03 -0.02 -0.16 -0.04 7.15 6.95 2d1nB1 TYR 104 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 2d1nB1 ASN 105 H 0.15 0.25 -0.02 -0.55 8.53 8.37 2d1nB1 ASN 105 HA -0.10 0.12 0.76 -0.75 4.76 4.78 2d1nB1 ASN 105 HB2 -0.02 0.20 -0.14 -0.04 2.88 2.88 2d1nB1 ASN 105 HB3 -0.08 0.02 -0.07 -0.04 2.79 2.61 2d1nB1 ASN 105 HD21 -0.06 -0.08 0.01 -0.04 7.03 6.86 2d1nB1 ASN 105 HD22 -0.08 -0.01 0.11 -0.04 7.74 7.71 2d1nB1 VAL 106 H -0.03 0.15 0.15 -0.55 8.24 7.96 2d1nB1 VAL 106 HA -0.10 0.25 1.03 -0.75 4.13 4.55 2d1nB1 VAL 106 HB 0.03 0.13 0.14 -0.04 2.12 2.38 2d1nB1 VAL 106 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 2d1nB1 VAL 106 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.90 2d1nB1 PHE 107 H -0.02 0.39 0.16 -0.55 8.34 8.32 2d1nB1 PHE 107 HA -0.02 0.02 0.44 -0.75 4.62 4.31 2d1nB1 PHE 107 HB2 -0.04 0.02 0.12 -0.04 3.15 3.21 2d1nB1 PHE 107 HB3 -0.04 0.02 0.12 -0.04 3.06 3.12 2d1nB1 PHE 107 HD2 -0.04 0.05 -0.00 -0.04 7.28 7.24 2d1nB1 PHE 107 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.20 2d1nB1 PHE 107 HZ -0.03 0.01 -0.04 -0.04 7.32 7.21 2d1nB1 PRO 108 HA 0.03 0.03 0.48 -0.51 4.44 4.47 2d1nB1 PRO 108 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 2d1nB1 PRO 108 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 2d1nB1 PRO 108 HG2 0.04 0.02 0.10 -0.04 2.03 2.16 2d1nB1 PRO 108 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2d1nB1 PRO 108 HD2 0.18 0.10 0.22 -0.04 3.68 4.14 2d1nB1 PRO 108 HD3 0.10 0.15 0.23 -0.04 3.65 4.09 2d1nB1 ARG 109 H 0.01 0.11 0.17 -0.55 8.46 8.20 2d1nB1 ARG 109 HA -0.00 -0.02 0.33 -0.75 4.34 3.89 2d1nB1 ARG 109 HB2 -0.01 0.29 0.10 -0.04 1.90 2.24 2d1nB1 ARG 109 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 2d1nB1 ARG 109 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 2d1nB1 ARG 109 HG3 0.00 -0.16 -0.40 -0.04 1.67 1.07 2d1nB1 ARG 109 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.04 2d1nB1 ARG 109 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 2d1nB1 THR 110 H 0.03 0.16 -0.52 -0.55 8.28 7.39 2d1nB1 THR 110 HA 0.04 0.14 0.24 -0.75 4.39 4.06 2d1nB1 THR 110 HB -0.01 0.06 0.10 -0.04 4.32 4.44 2d1nB1 THR 110 HG23 0.01 -0.05 -0.09 -0.04 1.22 1.05 2d1nB1 LEU 111 H 0.05 0.13 -0.25 -0.55 8.37 7.76 2d1nB1 LEU 111 HA -0.07 -0.00 0.36 -0.75 4.35 3.88 2d1nB1 LEU 111 HB2 -0.00 -0.10 0.12 -0.04 1.64 1.62 2d1nB1 LEU 111 HB3 -0.17 0.07 -0.06 -0.04 1.64 1.44 2d1nB1 LEU 111 HG -0.14 0.02 0.01 -0.04 1.64 1.49 2d1nB1 LEU 111 HD13 -0.03 0.08 -0.07 -0.04 0.93 0.87 2d1nB1 LEU 111 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.62 2d1nB1 LYS 112 H -0.12 0.20 0.26 -0.55 8.42 8.21 2d1nB1 LYS 112 HA -0.02 0.20 0.66 -0.75 4.32 4.41 2d1nB1 LYS 112 HB2 -0.25 -0.00 0.14 -0.04 1.87 1.71 2d1nB1 LYS 112 HB3 -0.16 0.11 -0.14 -0.04 1.79 1.56 2d1nB1 LYS 112 HG2 -0.06 -0.08 0.07 -0.04 1.46 1.36 2d1nB1 LYS 112 HG3 -0.01 0.04 -0.19 -0.04 1.46 1.26 2d1nB1 LYS 112 HD2 -0.12 0.06 0.02 -0.04 1.69 1.61 2d1nB1 LYS 112 HD3 -0.06 -0.13 0.03 -0.04 1.68 1.47 2d1nB1 LYS 112 HE2 -0.48 -0.00 0.03 -0.04 2.99 2.50 2d1nB1 LYS 112 HE3 -0.16 0.03 0.13 -0.04 2.99 2.94 2d1nB1 TRP 113 H 0.60 0.22 0.18 -0.55 7.97 8.43 2d1nB1 TRP 113 HA 0.08 0.03 0.59 -0.75 4.62 4.56 2d1nB1 TRP 113 HB2 0.10 0.12 0.15 -0.04 3.23 3.56 2d1nB1 TRP 113 HB3 0.04 -0.12 0.11 -0.04 3.23 3.21 2d1nB1 TRP 113 HD1 0.13 0.08 0.13 -0.04 7.22 7.53 2d1nB1 TRP 113 HE1 0.05 0.44 0.07 -0.04 10.20 10.72 2d1nB1 TRP 113 HE3 0.01 -0.09 0.03 -0.04 7.59 7.50 2d1nB1 TRP 113 HZ2 0.02 0.08 -0.09 -0.04 7.44 7.41 2d1nB1 TRP 113 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.03 2d1nB1 TRP 113 HH2 -0.00 0.42 -0.04 -0.04 7.19 7.52 2d1nB1 SER 114 H 0.29 0.09 0.15 -0.55 8.46 8.44 2d1nB1 SER 114 HA 0.14 0.24 0.69 -0.75 4.49 4.82 2d1nB1 SER 114 HB2 0.11 -0.05 0.10 -0.04 3.95 4.07 2d1nB1 SER 114 HB3 0.07 -0.03 0.21 -0.04 3.93 4.15 2d1nB1 LYS 115 H 0.24 0.26 -0.36 -0.55 8.42 8.00 2d1nB1 LYS 115 HA 0.05 0.13 0.63 -0.75 4.32 4.37 2d1nB1 LYS 115 HB2 -0.02 -0.11 0.08 -0.04 1.87 1.77 2d1nB1 LYS 115 HB3 0.04 0.09 -0.11 -0.04 1.79 1.77 2d1nB1 LYS 115 HG2 0.15 -0.13 -0.09 -0.04 1.46 1.35 2d1nB1 LYS 115 HG3 -0.08 0.04 -0.27 -0.04 1.46 1.12 2d1nB1 LYS 115 HD2 -0.05 0.10 -0.01 -0.04 1.69 1.70 2d1nB1 LYS 115 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 2d1nB1 LYS 115 HE2 0.18 -0.04 -0.03 -0.04 2.99 3.07 2d1nB1 LYS 115 HE3 -0.14 0.01 -0.00 -0.04 2.99 2.82 2d1nB1 MET 116 H -0.04 0.12 0.15 -0.55 8.47 8.14 2d1nB1 MET 116 HA -0.17 0.23 0.80 -0.75 4.52 4.62 2d1nB1 MET 116 HB2 -0.07 -0.09 0.10 -0.04 2.15 2.04 2d1nB1 MET 116 HB3 -0.12 0.38 0.20 -0.04 2.03 2.46 2d1nB1 MET 116 HG2 0.01 -0.11 -0.02 -0.04 2.63 2.46 2d1nB1 MET 116 HG3 -0.01 0.04 0.03 -0.04 2.56 2.58 2d1nB1 MET 116 HE3 0.17 0.01 -0.33 -0.04 2.10 1.91 2d1nB1 ASN 117 H -0.13 0.01 -0.07 -0.55 8.53 7.79 2d1nB1 ASN 117 HA -0.28 0.25 1.03 -0.75 4.76 5.01 2d1nB1 ASN 117 HB2 -0.11 -0.05 0.17 -0.04 2.88 2.84 2d1nB1 ASN 117 HB3 -0.14 0.02 -0.01 -0.04 2.79 2.62 2d1nB1 ASN 117 HD21 -0.07 0.05 -0.02 -0.04 7.03 6.95 2d1nB1 ASN 117 HD22 -0.07 -0.07 0.06 -0.04 7.74 7.62 2d1nB1 LEU 118 H -0.48 0.68 0.27 -0.55 8.37 8.29 2d1nB1 LEU 118 HA -0.33 0.12 0.89 -0.75 4.35 4.27 2d1nB1 LEU 118 HB2 -0.40 0.05 0.07 -0.04 1.64 1.32 2d1nB1 LEU 118 HB3 -0.47 -0.01 0.09 -0.04 1.64 1.21 2d1nB1 LEU 118 HG -1.01 0.06 -0.05 -0.04 1.64 0.60 2d1nB1 LEU 118 HD13 -0.81 -0.01 -0.13 -0.04 0.93 -0.05 2d1nB1 LEU 118 HD23 -0.55 -0.02 -0.24 -0.04 0.89 0.04 2d1nB1 THR 119 H -0.25 0.13 0.30 -0.55 8.28 7.91 2d1nB1 THR 119 HA -0.15 0.21 1.14 -0.75 4.39 4.85 2d1nB1 THR 119 HB -0.15 0.09 0.16 -0.04 4.32 4.38 2d1nB1 THR 119 HG23 -0.13 0.01 -0.13 -0.04 1.22 0.94 2d1nB1 TYR 120 H -0.33 0.60 0.42 -0.55 8.29 8.43 2d1nB1 TYR 120 HA -0.13 0.30 0.83 -0.75 4.56 4.81 2d1nB1 TYR 120 HB2 -0.12 0.09 0.09 -0.04 3.06 3.08 2d1nB1 TYR 120 HB3 -0.42 0.02 -0.23 -0.04 2.98 2.31 2d1nB1 TYR 120 HD2 -0.31 -0.00 -0.30 -0.04 7.15 6.49 2d1nB1 TYR 120 HE2 -0.01 -0.00 -0.22 -0.04 6.85 6.58 2d1nB1 ARG 121 H 0.11 0.51 0.34 -0.55 8.46 8.87 2d1nB1 ARG 121 HA -0.08 0.11 0.73 -0.75 4.34 4.35 2d1nB1 ARG 121 HB2 -0.07 0.03 -0.17 -0.04 1.90 1.65 2d1nB1 ARG 121 HB3 -0.02 -0.09 -0.02 -0.04 1.80 1.63 2d1nB1 ARG 121 HG2 -0.01 -0.06 -0.50 -0.04 1.67 1.06 2d1nB1 ARG 121 HG3 -0.04 0.20 -0.05 -0.04 1.67 1.74 2d1nB1 ARG 121 HD2 -0.03 -0.02 -0.47 -0.04 3.22 2.65 2d1nB1 ARG 121 HD3 -0.02 -0.01 -0.16 -0.04 3.22 2.99 2d1nB1 ILE 122 H 0.04 0.21 0.12 -0.55 8.25 8.07 2d1nB1 ILE 122 HA -0.05 0.11 0.77 -0.75 4.18 4.26 2d1nB1 ILE 122 HB -0.02 0.01 0.13 -0.04 1.89 1.96 2d1nB1 ILE 122 HG12 0.18 -0.00 0.06 -0.04 1.49 1.68 2d1nB1 ILE 122 HG13 0.20 -0.04 -0.02 -0.04 1.21 1.32 2d1nB1 ILE 122 HG23 -0.52 -0.01 -0.09 -0.04 0.93 0.27 2d1nB1 ILE 122 HD13 0.27 -0.00 -0.14 -0.04 0.88 0.98 2d1nB1 VAL 123 H -0.01 0.82 0.43 -0.55 8.24 8.93 2d1nB1 VAL 123 HA 0.02 0.09 0.52 -0.75 4.13 4.00 2d1nB1 VAL 123 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 2d1nB1 VAL 123 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 2d1nB1 VAL 123 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 2d1nB1 ASN 124 H 0.01 0.25 0.18 -0.55 8.53 8.43 2d1nB1 ASN 124 HA 0.21 0.15 0.59 -0.75 4.76 4.96 2d1nB1 ASN 124 HB2 0.14 -0.01 0.17 -0.04 2.88 3.13 2d1nB1 ASN 124 HB3 0.11 0.13 -0.05 -0.04 2.79 2.93 2d1nB1 ASN 124 HD21 0.16 0.39 0.19 -0.04 7.03 7.73 2d1nB1 ASN 124 HD22 0.12 0.02 0.04 -0.04 7.74 7.89 2d1nB1 TYR 125 H 0.21 0.22 0.17 -0.55 8.29 8.34 2d1nB1 TYR 125 HA -0.19 0.17 0.94 -0.75 4.56 4.72 2d1nB1 TYR 125 HB2 -0.44 0.01 -0.01 -0.04 3.06 2.57 2d1nB1 TYR 125 HB3 -0.55 0.06 0.00 -0.04 2.98 2.44 2d1nB1 TYR 125 HD2 -0.23 -0.06 -0.11 -0.04 7.15 6.71 2d1nB1 TYR 125 HE2 0.02 0.09 -0.07 -0.04 6.85 6.84 2d1nB1 THR 126 H -0.78 0.11 0.12 -0.55 8.28 7.18 2d1nB1 THR 126 HA -0.36 0.24 0.76 -0.75 4.39 4.29 2d1nB1 THR 126 HB -1.29 0.06 0.07 -0.04 4.32 3.12 2d1nB1 THR 126 HG23 -0.36 -0.04 -0.00 -0.04 1.22 0.78 2d1nB1 PRO 127 HA 0.02 0.14 0.55 -0.51 4.44 4.64 2d1nB1 PRO 127 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2d1nB1 PRO 127 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 2d1nB1 PRO 127 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2d1nB1 PRO 127 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2d1nB1 PRO 127 HD2 -0.03 0.09 0.29 -0.04 3.68 3.99 2d1nB1 PRO 127 HD3 -0.02 0.20 0.20 -0.04 3.65 4.00 2d1nB1 ASP 128 H -0.00 0.04 -0.25 -0.55 8.40 7.64 2d1nB1 ASP 128 HA 0.02 0.06 0.35 -0.75 4.63 4.30 2d1nB1 ASP 128 HB2 0.14 -0.08 0.09 -0.04 2.71 2.82 2d1nB1 ASP 128 HB3 0.07 0.28 0.18 -0.04 2.70 3.19 2d1nB1 MET 129 H -0.01 0.24 -0.43 -0.55 8.47 7.72 2d1nB1 MET 129 HA 0.02 0.18 0.68 -0.75 4.52 4.64 2d1nB1 MET 129 HB2 0.01 -0.16 0.06 -0.04 2.15 2.03 2d1nB1 MET 129 HB3 0.03 0.10 -0.11 -0.04 2.03 2.01 2d1nB1 MET 129 HG2 0.00 -0.07 -0.23 -0.04 2.63 2.29 2d1nB1 MET 129 HG3 -0.05 0.01 -0.20 -0.04 2.56 2.28 2d1nB1 MET 129 HE3 -0.04 -0.03 -0.30 -0.04 2.10 1.69 2d1nB1 THR 130 H 0.02 0.09 0.13 -0.55 8.28 7.97 2d1nB1 THR 130 HA 0.07 0.18 0.54 -0.75 4.39 4.43 2d1nB1 THR 130 HB 0.03 -0.02 0.18 -0.04 4.32 4.46 2d1nB1 THR 130 HG23 0.04 -0.06 -0.02 -0.04 1.22 1.13 2d1nB1 HIS 131 H 0.17 0.23 0.20 -0.55 8.41 8.47 2d1nB1 HIS 131 HA 0.10 0.13 0.43 -0.75 4.63 4.53 2d1nB1 HIS 131 HB2 -0.14 -0.02 0.15 -0.04 3.26 3.22 2d1nB1 HIS 131 HB3 -0.27 0.06 0.03 -0.04 3.20 2.97 2d1nB1 HIS 131 HD2 -0.10 0.05 0.04 -0.04 6.97 6.92 2d1nB1 HIS 131 HE1 -0.34 0.04 -0.01 -0.04 7.75 7.39 2d1nB1 SER 132 H 0.08 0.10 -0.14 -0.55 8.46 7.95 2d1nB1 SER 132 HA 0.10 0.14 0.43 -0.75 4.49 4.41 2d1nB1 SER 132 HB2 0.04 -0.04 0.03 -0.04 3.95 3.93 2d1nB1 SER 132 HB3 0.04 0.07 -0.01 -0.04 3.93 4.00 2d1nB1 GLU 133 H 0.04 0.04 -0.34 -0.55 8.60 7.79 2d1nB1 GLU 133 HA 0.00 0.08 0.41 -0.75 4.29 4.03 2d1nB1 GLU 133 HB2 0.01 0.17 0.11 -0.04 2.09 2.34 2d1nB1 GLU 133 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2d1nB1 GLU 133 HG2 0.00 0.07 0.04 -0.04 2.34 2.42 2d1nB1 GLU 133 HG3 0.02 -0.07 0.06 -0.04 2.34 2.30 2d1nB1 VAL 134 H 0.03 0.50 -0.23 -0.55 8.24 7.99 2d1nB1 VAL 134 HA -0.31 0.01 0.37 -0.75 4.13 3.45 2d1nB1 VAL 134 HB 0.16 0.12 0.13 -0.04 2.12 2.48 2d1nB1 VAL 134 HG13 -0.21 0.00 -0.15 -0.04 0.97 0.57 2d1nB1 VAL 134 HG23 -0.12 -0.00 -0.07 -0.04 0.95 0.71 2d1nB1 GLU 135 H 0.13 0.49 -0.16 -0.55 8.60 8.51 2d1nB1 GLU 135 HA 0.27 0.04 0.40 -0.75 4.29 4.25 2d1nB1 GLU 135 HB2 0.16 0.03 0.18 -0.04 2.09 2.41 2d1nB1 GLU 135 HB3 0.20 -0.01 0.01 -0.04 1.99 2.15 2d1nB1 GLU 135 HG2 0.31 -0.01 0.01 -0.04 2.34 2.62 2d1nB1 GLU 135 HG3 0.43 0.03 0.05 -0.04 2.34 2.81 2d1nB1 LYS 136 H 0.05 0.60 -0.18 -0.55 8.42 8.33 2d1nB1 LYS 136 HA 0.08 0.03 0.40 -0.75 4.32 4.07 2d1nB1 LYS 136 HB2 0.03 0.05 0.12 -0.04 1.87 2.02 2d1nB1 LYS 136 HB3 -0.00 0.03 0.17 -0.04 1.79 1.94 2d1nB1 LYS 136 HG2 -0.03 -0.02 -0.17 -0.04 1.46 1.20 2d1nB1 LYS 136 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 2d1nB1 LYS 136 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2d1nB1 LYS 136 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2d1nB1 LYS 136 HE2 -0.09 0.00 -0.03 -0.04 2.99 2.84 2d1nB1 LYS 136 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 2d1nB1 ALA 137 H -0.07 0.60 -0.14 -0.55 8.40 8.24 2d1nB1 ALA 137 HA 0.02 0.00 0.36 -0.75 4.34 3.96 2d1nB1 ALA 137 HB3 -0.19 0.00 0.03 -0.04 1.41 1.21 2d1nB1 PHE 138 H -0.12 0.50 -0.18 -0.55 8.34 7.99 2d1nB1 PHE 138 HA 0.02 0.04 0.38 -0.75 4.62 4.31 2d1nB1 PHE 138 HB2 0.08 0.09 0.09 -0.04 3.15 3.37 2d1nB1 PHE 138 HB3 0.03 -0.00 -0.07 -0.04 3.06 2.98 2d1nB1 PHE 138 HD2 -0.12 -0.02 -0.08 -0.04 7.28 7.01 2d1nB1 PHE 138 HE2 -0.70 -0.00 -0.07 -0.04 7.38 6.56 2d1nB1 PHE 138 HZ -0.88 -0.02 -0.09 -0.04 7.32 6.30 2d1nB1 LYS 139 H 0.25 0.53 -0.16 -0.55 8.42 8.50 2d1nB1 LYS 139 HA 0.31 0.03 0.38 -0.75 4.32 4.29 2d1nB1 LYS 139 HB2 0.27 0.02 0.11 -0.04 1.87 2.22 2d1nB1 LYS 139 HB3 0.17 0.09 0.16 -0.04 1.79 2.17 2d1nB1 LYS 139 HG2 0.16 -0.00 -0.20 -0.04 1.46 1.38 2d1nB1 LYS 139 HG3 0.23 -0.02 0.04 -0.04 1.46 1.66 2d1nB1 LYS 139 HD2 0.14 0.01 -0.01 -0.04 1.69 1.78 2d1nB1 LYS 139 HD3 0.18 -0.02 -0.01 -0.04 1.68 1.80 2d1nB1 LYS 139 HE2 0.12 0.00 -0.03 -0.04 2.99 3.04 2d1nB1 LYS 139 HE3 0.09 0.00 -0.03 -0.04 2.99 3.01 2d1nB1 LYS 140 H 0.16 0.60 -0.16 -0.55 8.42 8.46 2d1nB1 LYS 140 HA 0.15 0.02 0.46 -0.75 4.32 4.18 2d1nB1 LYS 140 HB2 -0.01 0.03 0.11 -0.04 1.87 1.95 2d1nB1 LYS 140 HB3 0.04 0.08 0.10 -0.04 1.79 1.97 2d1nB1 LYS 140 HG2 -0.47 -0.01 -0.05 -0.04 1.46 0.89 2d1nB1 LYS 140 HG3 -0.05 -0.01 0.09 -0.04 1.46 1.44 2d1nB1 LYS 140 HD2 -0.16 -0.01 0.01 -0.04 1.69 1.49 2d1nB1 LYS 140 HD3 -0.31 -0.02 -0.03 -0.04 1.68 1.29 2d1nB1 LYS 140 HE2 -0.30 0.00 0.03 -0.04 2.99 2.68 2d1nB1 LYS 140 HE3 -0.26 -0.03 0.02 -0.04 2.99 2.68 2d1nB1 ALA 141 H 0.29 0.32 -0.42 -0.55 8.40 8.04 2d1nB1 ALA 141 HA 0.19 0.04 0.54 -0.75 4.34 4.36 2d1nB1 ALA 141 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2d1nB1 PHE 142 H 0.24 0.39 -0.21 -0.55 8.34 8.21 2d1nB1 PHE 142 HA 0.09 0.12 0.50 -0.75 4.62 4.57 2d1nB1 PHE 142 HB2 -0.12 0.12 0.13 -0.04 3.15 3.24 2d1nB1 PHE 142 HB3 -0.27 -0.04 -0.07 -0.04 3.06 2.64 2d1nB1 PHE 142 HD2 -1.20 0.01 -0.11 -0.04 7.28 5.94 2d1nB1 PHE 142 HE2 -1.52 -0.00 -0.14 -0.04 7.38 5.68 2d1nB1 PHE 142 HZ -1.25 0.02 -0.12 -0.04 7.32 5.93 2d1nB1 LYS 143 H 0.30 0.38 -0.17 -0.55 8.42 8.37 2d1nB1 LYS 143 HA 0.27 0.03 0.33 -0.75 4.32 4.19 2d1nB1 LYS 143 HB2 0.19 0.09 0.13 -0.04 1.87 2.23 2d1nB1 LYS 143 HB3 0.16 0.10 0.04 -0.04 1.79 2.06 2d1nB1 LYS 143 HG2 0.12 -0.00 -0.06 -0.04 1.46 1.48 2d1nB1 LYS 143 HG3 0.14 0.00 0.02 -0.04 1.46 1.58 2d1nB1 LYS 143 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 2d1nB1 LYS 143 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 2d1nB1 LYS 143 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 2d1nB1 LYS 143 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 2d1nB1 VAL 144 H 0.19 0.30 -0.42 -0.55 8.24 7.75 2d1nB1 VAL 144 HA 0.06 0.04 0.37 -0.75 4.13 3.84 2d1nB1 VAL 144 HB -0.13 -0.10 0.01 -0.04 2.12 1.85 2d1nB1 VAL 144 HG13 0.28 0.07 0.04 -0.04 0.97 1.31 2d1nB1 VAL 144 HG23 -0.53 0.09 -0.11 -0.04 0.95 0.35 2d1nB1 TRP 145 H 0.35 0.36 -0.49 -0.55 7.97 7.65 2d1nB1 TRP 145 HA 0.15 0.10 0.59 -0.75 4.62 4.71 2d1nB1 TRP 145 HB2 0.29 0.13 0.09 -0.04 3.23 3.70 2d1nB1 TRP 145 HB3 0.23 -0.00 -0.04 -0.04 3.23 3.38 2d1nB1 TRP 145 HD1 0.12 0.14 0.07 -0.04 7.22 7.51 2d1nB1 TRP 145 HE1 0.04 0.35 0.10 -0.04 10.20 10.66 2d1nB1 TRP 145 HE3 0.13 0.02 -0.02 -0.04 7.59 7.67 2d1nB1 TRP 145 HZ2 -0.01 0.08 -0.00 -0.04 7.44 7.47 2d1nB1 TRP 145 HZ3 0.06 0.05 -0.02 -0.04 7.13 7.18 2d1nB1 TRP 145 HH2 0.02 -0.09 -0.03 -0.04 7.19 7.06 2d1nB1 SER 146 H 0.44 0.38 0.02 -0.55 8.46 8.75 2d1nB1 SER 146 HA 0.19 0.07 0.48 -0.75 4.49 4.47 2d1nB1 SER 146 HB2 0.10 0.19 0.10 -0.04 3.95 4.30 2d1nB1 SER 146 HB3 0.34 -0.09 -0.09 -0.04 3.93 4.05 2d1nB1 ASP 147 H 0.17 0.36 -0.39 -0.55 8.40 7.99 2d1nB1 ASP 147 HA 0.09 0.06 0.49 -0.75 4.63 4.52 2d1nB1 ASP 147 HB2 0.08 0.11 0.08 -0.04 2.71 2.95 2d1nB1 ASP 147 HB3 0.07 -0.08 0.03 -0.04 2.70 2.67 2d1nB1 VAL 148 H 0.13 0.26 -0.49 -0.55 8.24 7.59 2d1nB1 VAL 148 HA 0.06 0.26 0.90 -0.75 4.13 4.59 2d1nB1 VAL 148 HB 0.05 -0.10 0.18 -0.04 2.12 2.21 2d1nB1 VAL 148 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.76 2d1nB1 VAL 148 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 2d1nB1 THR 149 H 0.10 0.39 -0.13 -0.55 8.28 8.09 2d1nB1 THR 149 HA 0.09 0.23 0.52 -0.75 4.39 4.48 2d1nB1 THR 149 HB 0.12 0.09 0.11 -0.04 4.32 4.61 2d1nB1 THR 149 HG23 0.22 -0.01 -0.29 -0.04 1.22 1.10 2d1nB1 PRO 150 HA -0.00 0.10 0.62 -0.51 4.44 4.65 2d1nB1 PRO 150 HB2 0.00 -0.10 0.20 -0.04 2.28 2.34 2d1nB1 PRO 150 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 2d1nB1 PRO 150 HG2 0.05 -0.06 0.05 -0.04 2.03 2.04 2d1nB1 PRO 150 HG3 0.07 0.08 0.17 -0.04 2.03 2.31 2d1nB1 PRO 150 HD2 0.12 0.15 0.20 -0.04 3.68 4.11 2d1nB1 PRO 150 HD3 0.07 0.27 0.09 -0.04 3.65 4.04 2d1nB1 LEU 151 H -0.04 0.04 -0.69 -0.55 8.37 7.13 2d1nB1 LEU 151 HA -0.28 0.21 0.79 -0.75 4.35 4.32 2d1nB1 LEU 151 HB2 -0.10 -0.01 -0.02 -0.04 1.64 1.47 2d1nB1 LEU 151 HB3 -0.57 -0.05 -0.07 -0.04 1.64 0.91 2d1nB1 LEU 151 HG -0.54 0.01 0.05 -0.04 1.64 1.12 2d1nB1 LEU 151 HD13 -0.40 0.01 -0.06 -0.04 0.93 0.44 2d1nB1 LEU 151 HD23 -0.30 0.00 -0.05 -0.04 0.89 0.51 2d1nB1 ASN 152 H -0.54 0.67 0.46 -0.55 8.53 8.57 2d1nB1 ASN 152 HA -0.26 0.13 0.83 -0.75 4.76 4.71 2d1nB1 ASN 152 HB2 -0.23 -0.10 0.07 -0.04 2.88 2.58 2d1nB1 ASN 152 HB3 -0.15 -0.05 0.04 -0.04 2.79 2.59 2d1nB1 ASN 152 HD21 -0.09 0.03 -0.11 -0.04 7.03 6.82 2d1nB1 ASN 152 HD22 -0.14 -0.12 -0.14 -0.04 7.74 7.30 2d1nB1 PHE 153 H -0.08 0.20 0.16 -0.55 8.34 8.07 2d1nB1 PHE 153 HA -0.25 0.39 1.00 -0.75 4.62 5.00 2d1nB1 PHE 153 HB2 -0.20 -0.04 0.00 -0.04 3.15 2.87 2d1nB1 PHE 153 HB3 -0.49 -0.04 -0.11 -0.04 3.06 2.37 2d1nB1 PHE 153 HD2 -0.31 -0.03 -0.19 -0.04 7.28 6.70 2d1nB1 PHE 153 HE2 -0.12 0.04 -0.14 -0.04 7.38 7.12 2d1nB1 PHE 153 HZ -0.08 0.06 -0.12 -0.04 7.32 7.13 2d1nB1 THR 154 H -0.06 0.45 0.32 -0.55 8.28 8.43 2d1nB1 THR 154 HA -0.06 0.13 0.93 -0.75 4.39 4.64 2d1nB1 THR 154 HB -0.13 -0.02 0.06 -0.04 4.32 4.20 2d1nB1 THR 154 HG23 -0.09 0.01 -0.11 -0.04 1.22 0.98 2d1nB1 ARG 155 H -0.21 0.15 0.13 -0.55 8.46 7.97 2d1nB1 ARG 155 HA -1.05 0.22 0.78 -0.75 4.34 3.53 2d1nB1 ARG 155 HB2 -0.60 -0.02 0.02 -0.04 1.90 1.27 2d1nB1 ARG 155 HB3 -0.17 -0.04 0.14 -0.04 1.80 1.69 2d1nB1 ARG 155 HG2 -0.09 -0.03 -0.28 -0.04 1.67 1.22 2d1nB1 ARG 155 HG3 -0.33 0.11 -0.04 -0.04 1.67 1.37 2d1nB1 ARG 155 HD2 0.15 -0.05 -0.04 -0.04 3.22 3.25 2d1nB1 ARG 155 HD3 0.18 -0.01 -0.04 -0.04 3.22 3.31 2d1nB1 LEU 156 H -0.31 0.74 0.44 -0.55 8.37 8.69 2d1nB1 LEU 156 HA -0.07 0.07 0.82 -0.75 4.35 4.42 2d1nB1 LEU 156 HB2 -0.10 0.02 -0.02 -0.04 1.64 1.50 2d1nB1 LEU 156 HB3 -0.05 0.10 -0.00 -0.04 1.64 1.65 2d1nB1 LEU 156 HG -0.14 0.01 -0.02 -0.04 1.64 1.44 2d1nB1 LEU 156 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2d1nB1 LEU 156 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.66 2d1nB1 HIS 157 H 0.08 0.10 0.19 -0.55 8.41 8.23 2d1nB1 HIS 157 HA 0.00 0.11 0.56 -0.75 4.63 4.55 2d1nB1 HIS 157 HB2 -0.01 0.01 0.12 -0.04 3.26 3.34 2d1nB1 HIS 157 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.21 2d1nB1 HIS 157 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 2d1nB1 HIS 157 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.71 2d1nB1 ASP 158 H 0.07 0.06 0.04 -0.55 8.40 8.02 2d1nB1 ASP 158 HA -0.00 0.27 0.79 -0.75 4.63 4.93 2d1nB1 ASP 158 HB2 0.07 -0.04 -0.03 -0.04 2.71 2.67 2d1nB1 ASP 158 HB3 0.04 -0.08 0.12 -0.04 2.70 2.74 2d1nB1 GLY 159 H 0.01 0.09 0.09 -0.55 8.43 8.07 2d1nB1 GLY 159 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 2d1nB1 GLY 159 HA3 -0.01 0.11 0.43 -0.51 4.01 4.02 2d1nB1 ILE 160 H -0.02 0.13 0.10 -0.55 8.25 7.92 2d1nB1 ILE 160 HA -0.02 0.15 0.79 -0.75 4.18 4.34 2d1nB1 ILE 160 HB -0.02 -0.04 0.14 -0.04 1.89 1.94 2d1nB1 ILE 160 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.40 2d1nB1 ILE 160 HG13 -0.02 -0.14 -0.07 -0.04 1.21 0.94 2d1nB1 ILE 160 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.78 2d1nB1 ILE 160 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 2d1nB1 ALA 161 H -0.03 0.14 -0.05 -0.55 8.40 7.91 2d1nB1 ALA 161 HA -0.06 0.12 0.54 -0.75 4.34 4.19 2d1nB1 ALA 161 HB3 -0.06 0.00 -0.40 -0.04 1.41 0.91 2d1nB1 ASP 162 H -0.12 0.04 0.11 -0.55 8.40 7.89 2d1nB1 ASP 162 HA 0.01 0.07 0.44 -0.75 4.63 4.40 2d1nB1 ASP 162 HB2 -0.39 0.08 0.29 -0.04 2.71 2.65 2d1nB1 ASP 162 HB3 -0.81 0.09 0.07 -0.04 2.70 2.00 2d1nB1 ILE 163 H -0.07 0.33 0.03 -0.55 8.25 8.00 2d1nB1 ILE 163 HA 0.08 0.28 0.70 -0.75 4.18 4.48 2d1nB1 ILE 163 HB -0.03 -0.14 0.12 -0.04 1.89 1.81 2d1nB1 ILE 163 HG12 0.13 0.18 -0.13 -0.04 1.49 1.62 2d1nB1 ILE 163 HG13 -0.22 -0.14 -0.33 -0.04 1.21 0.48 2d1nB1 ILE 163 HG23 0.04 0.08 -0.21 -0.04 0.93 0.80 2d1nB1 ILE 163 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 2d1nB1 MET 164 H 0.05 0.30 0.03 -0.55 8.47 8.31 2d1nB1 MET 164 HA 0.02 0.07 0.82 -0.75 4.52 4.68 2d1nB1 MET 164 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 2d1nB1 MET 164 HB3 0.02 -0.01 -0.00 -0.04 2.03 2.00 2d1nB1 MET 164 HG2 -0.00 0.16 -0.17 -0.04 2.63 2.57 2d1nB1 MET 164 HG3 -0.04 -0.00 -0.04 -0.04 2.56 2.43 2d1nB1 MET 164 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 2d1nB1 ILE 165 H 0.01 0.70 0.44 -0.55 8.25 8.85 2d1nB1 ILE 165 HA 0.02 0.34 1.12 -0.75 4.18 4.90 2d1nB1 ILE 165 HB -0.22 -0.08 0.16 -0.04 1.89 1.71 2d1nB1 ILE 165 HG12 -0.01 0.08 -0.12 -0.04 1.49 1.40 2d1nB1 ILE 165 HG13 -0.02 0.00 -0.25 -0.04 1.21 0.90 2d1nB1 ILE 165 HG23 -0.64 -0.00 -0.05 -0.04 0.93 0.20 2d1nB1 ILE 165 HD13 -0.43 -0.02 -0.12 -0.04 0.88 0.26 2d1nB1 SER 166 H 0.05 0.61 0.40 -0.55 8.46 8.98 2d1nB1 SER 166 HA 0.06 0.03 0.68 -0.75 4.49 4.50 2d1nB1 SER 166 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 2d1nB1 SER 166 HB3 0.05 0.03 -0.10 -0.04 3.93 3.87 2d1nB1 PHE 167 H 0.26 0.17 0.14 -0.55 8.34 8.36 2d1nB1 PHE 167 HA 0.08 0.26 1.01 -0.75 4.62 5.21 2d1nB1 PHE 167 HB2 0.02 -0.02 -0.07 -0.04 3.15 3.04 2d1nB1 PHE 167 HB3 0.04 0.01 -0.02 -0.04 3.06 3.05 2d1nB1 PHE 167 HD2 -0.06 0.08 -0.20 -0.04 7.28 7.06 2d1nB1 PHE 167 HE2 -0.71 0.04 -0.05 -0.04 7.38 6.61 2d1nB1 PHE 167 HZ -0.61 -0.02 -0.05 -0.04 7.32 6.60 2d1nB1 GLY 168 H 0.09 0.65 0.37 -0.55 8.43 9.00 2d1nB1 GLY 168 HA2 0.14 0.16 0.65 -0.51 4.01 4.44 2d1nB1 GLY 168 HA3 0.07 0.08 0.22 -0.51 4.01 3.87 2d1nB1 ILE 169 H 0.19 0.37 0.09 -0.55 8.25 8.34 2d1nB1 ILE 169 HA 0.14 0.05 0.85 -0.75 4.18 4.47 2d1nB1 ILE 169 HB 0.10 -0.00 -0.00 -0.04 1.89 1.94 2d1nB1 ILE 169 HG12 0.12 -0.01 0.05 -0.04 1.49 1.61 2d1nB1 ILE 169 HG13 0.12 0.05 -0.11 -0.04 1.21 1.23 2d1nB1 ILE 169 HG23 0.09 -0.02 -0.25 -0.04 0.93 0.71 2d1nB1 ILE 169 HD13 0.07 0.01 -0.04 -0.04 0.88 0.87 2d1nB1 LYS 170 H 0.25 0.03 0.03 -0.55 8.42 8.18 2d1nB1 LYS 170 HA 0.18 0.36 0.34 -0.75 4.32 4.45 2d1nB1 LYS 170 HB2 0.11 0.19 0.09 -0.04 1.87 2.22 2d1nB1 LYS 170 HB3 0.08 0.02 0.20 -0.04 1.79 2.05 2d1nB1 LYS 170 HG2 0.09 -0.11 -0.17 -0.04 1.46 1.24 2d1nB1 LYS 170 HG3 0.07 0.04 -0.03 -0.04 1.46 1.50 2d1nB1 LYS 170 HD2 0.06 0.11 0.04 -0.04 1.69 1.87 2d1nB1 LYS 170 HD3 0.09 -0.18 0.01 -0.04 1.68 1.56 2d1nB1 LYS 170 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2d1nB1 LYS 170 HE3 0.04 0.05 -0.05 -0.04 2.99 2.99 2d1nB1 GLU 171 H 0.09 0.11 0.23 -0.55 8.60 8.49 2d1nB1 GLU 171 HA -0.02 0.01 0.56 -0.75 4.29 4.09 2d1nB1 GLU 171 HB2 0.03 -0.00 0.19 -0.04 2.09 2.27 2d1nB1 GLU 171 HB3 0.04 0.02 0.10 -0.04 1.99 2.11 2d1nB1 GLU 171 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 2d1nB1 GLU 171 HG3 -0.00 0.02 0.03 -0.04 2.34 2.36 2d1nB1 HIS 172 H -0.32 0.06 0.13 -0.55 8.41 7.74 2d1nB1 HIS 172 HA 0.06 0.24 0.80 -0.75 4.63 4.97 2d1nB1 HIS 172 HB2 0.04 0.03 0.10 -0.04 3.26 3.39 2d1nB1 HIS 172 HB3 0.14 -0.01 -0.23 -0.04 3.20 3.05 2d1nB1 HIS 172 HD2 -0.30 0.03 -0.22 -0.04 6.97 6.43 2d1nB1 HIS 172 HE1 -0.76 0.23 -0.07 -0.04 7.75 7.11 2d1nB1 GLY 173 H -0.08 0.07 0.05 -0.55 8.43 7.92 2d1nB1 GLY 173 HA2 0.03 0.02 0.28 -0.51 4.01 3.82 2d1nB1 GLY 173 HA3 0.06 0.28 0.90 -0.51 4.01 4.74 2d1nB1 ASP 174 H -0.25 0.01 -0.01 -0.55 8.40 7.61 2d1nB1 ASP 174 HA -0.04 0.24 0.65 -0.75 4.63 4.73 2d1nB1 ASP 174 HB2 -0.28 -0.04 0.10 -0.04 2.71 2.45 2d1nB1 ASP 174 HB3 0.14 0.14 -0.18 -0.04 2.70 2.76 2d1nB1 PHE 175 H -0.33 0.21 0.06 -0.55 8.34 7.72 2d1nB1 PHE 175 HA -0.05 0.15 0.62 -0.75 4.62 4.58 2d1nB1 PHE 175 HB2 -0.02 0.03 0.18 -0.04 3.15 3.30 2d1nB1 PHE 175 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.04 2d1nB1 PHE 175 HD2 -0.00 -0.01 -0.04 -0.04 7.28 7.19 2d1nB1 PHE 175 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 2d1nB1 PHE 175 HZ 0.07 0.05 -0.05 -0.04 7.32 7.34 2d1nB1 TYR 176 H -0.29 -0.02 -0.75 -0.55 8.29 6.68 2d1nB1 TYR 176 HA -0.22 0.26 0.83 -0.75 4.56 4.68 2d1nB1 TYR 176 HB2 -0.76 -0.06 -0.22 -0.04 3.06 1.98 2d1nB1 TYR 176 HB3 -0.89 -0.03 0.04 -0.04 2.98 2.07 2d1nB1 TYR 176 HD2 -0.60 -0.01 -0.10 -0.04 7.15 6.39 2d1nB1 TYR 176 HE2 -0.14 -0.02 -0.05 -0.04 6.85 6.60 2d1nB1 PRO 177 HA -0.13 0.09 0.41 -0.51 4.44 4.30 2d1nB1 PRO 177 HB2 -0.03 0.05 -0.25 -0.04 2.28 2.02 2d1nB1 PRO 177 HB3 -0.09 -0.11 -0.05 -0.04 2.02 1.74 2d1nB1 PRO 177 HG2 -0.16 0.06 -0.05 -0.04 2.03 1.83 2d1nB1 PRO 177 HG3 -0.09 0.01 -0.04 -0.04 2.03 1.87 2d1nB1 PRO 177 HD2 -0.25 0.21 -0.05 -0.04 3.68 3.55 2d1nB1 PRO 177 HD3 -0.13 0.09 -0.23 -0.04 3.65 3.34 2d1nB1 PHE 178 H 0.23 0.44 0.13 -0.55 8.34 8.58 2d1nB1 PHE 178 HA 0.01 0.17 0.51 -0.75 4.62 4.56 2d1nB1 PHE 178 HB2 0.09 -0.22 0.07 -0.04 3.15 3.05 2d1nB1 PHE 178 HB3 0.05 0.03 0.06 -0.04 3.06 3.16 2d1nB1 PHE 178 HD2 0.01 -0.01 -0.27 -0.04 7.28 6.96 2d1nB1 PHE 178 HE2 -0.18 -0.05 -0.35 -0.04 7.38 6.76 2d1nB1 PHE 178 HZ 0.02 0.09 -0.60 -0.04 7.32 6.79 2d1nB1 ASP 179 H 0.20 0.24 0.10 -0.55 8.40 8.39 2d1nB1 ASP 179 HA 0.06 0.15 0.85 -0.75 4.63 4.93 2d1nB1 ASP 179 HB2 0.02 0.01 0.19 -0.04 2.71 2.89 2d1nB1 ASP 179 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2d1nB1 GLY 180 H 0.10 -0.09 -0.17 -0.55 8.43 7.72 2d1nB1 GLY 180 HA2 0.03 -0.10 0.32 -0.51 4.01 3.75 2d1nB1 GLY 180 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 2d1nB1 PRO 181 HA -0.05 0.01 0.29 -0.51 4.44 4.19 2d1nB1 PRO 181 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 2d1nB1 PRO 181 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.05 2d1nB1 PRO 181 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 2d1nB1 PRO 181 HG3 -0.02 0.23 0.18 -0.04 2.03 2.38 2d1nB1 PRO 181 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2d1nB1 PRO 181 HD3 0.00 -0.00 0.24 -0.04 3.65 3.85 2d1nB1 SER 182 H -0.04 -0.02 0.09 -0.55 8.46 7.95 2d1nB1 SER 182 HA -0.01 -0.02 0.26 -0.75 4.49 3.96 2d1nB1 SER 182 HB2 0.01 -0.08 -0.15 -0.04 3.95 3.70 2d1nB1 SER 182 HB3 0.01 0.22 0.05 -0.04 3.93 4.16 2d1nB1 GLY 183 H 0.01 0.03 0.12 -0.55 8.43 8.04 2d1nB1 GLY 183 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2d1nB1 GLY 183 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 2d1nB1 LEU 184 H 0.04 0.11 0.19 -0.55 8.37 8.17 2d1nB1 LEU 184 HA 0.07 0.04 0.50 -0.75 4.35 4.21 2d1nB1 LEU 184 HB2 0.16 -0.06 0.19 -0.04 1.64 1.88 2d1nB1 LEU 184 HB3 0.33 -0.02 -0.09 -0.04 1.64 1.82 2d1nB1 LEU 184 HG 0.19 0.06 0.01 -0.04 1.64 1.86 2d1nB1 LEU 184 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 2d1nB1 LEU 184 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2d1nB1 LEU 185 H 0.03 0.14 0.21 -0.55 8.37 8.20 2d1nB1 LEU 185 HA -0.13 0.17 0.74 -0.75 4.35 4.37 2d1nB1 LEU 185 HB2 -0.00 0.03 0.03 -0.04 1.64 1.66 2d1nB1 LEU 185 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.43 2d1nB1 LEU 185 HG -0.19 0.11 0.02 -0.04 1.64 1.53 2d1nB1 LEU 185 HD13 -0.54 -0.02 -0.04 -0.04 0.93 0.29 2d1nB1 LEU 185 HD23 -0.79 0.00 -0.29 -0.04 0.89 -0.23 2d1nB1 ALA 186 H 0.17 0.22 0.15 -0.55 8.40 8.39 2d1nB1 ALA 186 HA 0.32 0.06 0.46 -0.75 4.34 4.42 2d1nB1 ALA 186 HB3 -0.27 0.05 -0.02 -0.04 1.41 1.13 2d1nB1 HIS 187 H -0.11 0.60 0.32 -0.55 8.41 8.66 2d1nB1 HIS 187 HA -0.14 0.10 0.54 -0.75 4.63 4.38 2d1nB1 HIS 187 HB2 -0.42 0.05 0.08 -0.04 3.26 2.93 2d1nB1 HIS 187 HB3 -0.05 0.02 -0.24 -0.04 3.20 2.89 2d1nB1 HIS 187 HD2 -0.26 -0.07 -0.15 -0.04 6.97 6.44 2d1nB1 HIS 187 HE1 -0.47 -0.07 -0.16 -0.04 7.75 7.00 2d1nB1 ALA 188 H -0.30 0.24 0.16 -0.55 8.40 7.96 2d1nB1 ALA 188 HA -0.54 0.23 0.99 -0.75 4.34 4.27 2d1nB1 ALA 188 HB3 -0.09 0.01 -0.09 -0.04 1.41 1.21 2d1nB1 PHE 189 H -0.03 0.63 0.12 -0.55 8.34 8.52 2d1nB1 PHE 189 HA -0.23 0.09 0.77 -0.75 4.62 4.49 2d1nB1 PHE 189 HB2 -0.08 0.18 0.07 -0.04 3.15 3.28 2d1nB1 PHE 189 HB3 -0.12 0.02 -0.09 -0.04 3.06 2.82 2d1nB1 PHE 189 HD2 -0.16 0.09 -0.03 -0.04 7.28 7.14 2d1nB1 PHE 189 HE2 -0.26 -0.05 -0.11 -0.04 7.38 6.91 2d1nB1 PHE 189 HZ -0.35 -0.14 -0.10 -0.04 7.32 6.68 2d1nB1 PRO 190 HA -0.24 0.43 0.44 -0.51 4.44 4.56 2d1nB1 PRO 190 HB2 -0.56 0.08 0.05 -0.04 2.28 1.81 2d1nB1 PRO 190 HB3 -1.79 -0.01 0.09 -0.04 2.02 0.27 2d1nB1 PRO 190 HG2 -0.29 0.03 -0.02 -0.04 2.03 1.71 2d1nB1 PRO 190 HG3 -0.57 -0.04 0.05 -0.04 2.03 1.43 2d1nB1 PRO 190 HD2 -0.08 -0.01 0.19 -0.04 3.68 3.73 2d1nB1 PRO 190 HD3 -0.50 0.14 0.15 -0.04 3.65 3.41 2d1nB1 PRO 191 HA -1.07 0.06 0.35 -0.51 4.44 3.26 2d1nB1 PRO 191 HB2 -0.59 -0.07 -0.32 -0.04 2.28 1.26 2d1nB1 PRO 191 HB3 -1.88 -0.07 -0.18 -0.04 2.02 -0.16 2d1nB1 PRO 191 HG2 -0.11 0.20 -0.38 -0.04 2.03 1.70 2d1nB1 PRO 191 HG3 -0.10 0.32 -0.10 -0.04 2.03 2.11 2d1nB1 PRO 191 HD2 -0.19 0.03 -0.01 -0.04 3.68 3.46 2d1nB1 PRO 191 HD3 -0.06 0.23 0.03 -0.04 3.65 3.81 2d1nB1 GLY 192 H -1.45 0.24 0.11 -0.55 8.43 6.79 2d1nB1 GLY 192 HA2 -0.34 -0.02 0.29 -0.51 4.01 3.43 2d1nB1 GLY 192 HA3 -0.27 0.16 0.64 -0.51 4.01 4.03 2d1nB1 PRO 193 HA 0.07 0.15 0.59 -0.51 4.44 4.74 2d1nB1 PRO 193 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 2d1nB1 PRO 193 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2d1nB1 PRO 193 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.99 2d1nB1 PRO 193 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2d1nB1 PRO 193 HD2 -0.10 0.14 0.24 -0.04 3.68 3.92 2d1nB1 PRO 193 HD3 -0.07 0.12 0.15 -0.04 3.65 3.81 2d1nB1 ASN 194 H 0.02 0.09 0.15 -0.55 8.53 8.25 2d1nB1 ASN 194 HA -0.05 0.02 0.35 -0.75 4.76 4.32 2d1nB1 ASN 194 HB2 -0.01 -0.03 -0.07 -0.04 2.88 2.73 2d1nB1 ASN 194 HB3 0.01 0.12 0.15 -0.04 2.79 3.03 2d1nB1 ASN 194 HD21 0.14 0.02 0.03 -0.04 7.03 7.18 2d1nB1 ASN 194 HD22 0.17 0.03 0.06 -0.04 7.74 7.96 2d1nB1 TYR 195 H 0.04 0.05 0.19 -0.55 8.29 8.02 2d1nB1 TYR 195 HA -0.21 0.01 0.36 -0.75 4.56 3.96 2d1nB1 TYR 195 HB2 -0.53 0.00 0.09 -0.04 3.06 2.57 2d1nB1 TYR 195 HB3 -1.59 0.01 -0.02 -0.04 2.98 1.34 2d1nB1 TYR 195 HD2 -0.33 0.01 0.02 -0.04 7.15 6.81 2d1nB1 TYR 195 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.80 2d1nB1 GLY 196 H -0.04 0.29 -0.72 -0.55 8.43 7.41 2d1nB1 GLY 196 HA2 -0.01 0.08 0.18 -0.51 4.01 3.75 2d1nB1 GLY 196 HA3 -0.09 0.01 -0.03 -0.51 4.01 3.39 2d1nB1 GLY 197 H 0.11 0.48 -0.21 -0.55 8.43 8.26 2d1nB1 GLY 197 HA2 0.35 0.07 0.39 -0.51 4.01 4.30 2d1nB1 GLY 197 HA3 0.58 0.07 0.49 -0.51 4.01 4.64 2d1nB1 ASP 198 H 0.17 0.56 -0.53 -0.55 8.40 8.05 2d1nB1 ASP 198 HA 0.08 -0.06 0.49 -0.75 4.63 4.39 2d1nB1 ASP 198 HB2 0.26 0.02 0.13 -0.04 2.71 3.07 2d1nB1 ASP 198 HB3 0.09 -0.05 0.03 -0.04 2.70 2.73 2d1nB1 ALA 199 H 0.02 0.43 0.32 -0.55 8.40 8.62 2d1nB1 ALA 199 HA -0.34 0.21 1.08 -0.75 4.34 4.54 2d1nB1 ALA 199 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.25 2d1nB1 HIS 200 H -0.52 0.79 0.34 -0.55 8.41 8.47 2d1nB1 HIS 200 HA -0.15 0.26 1.03 -0.75 4.63 5.01 2d1nB1 HIS 200 HB2 -0.35 0.02 0.08 -0.04 3.26 2.98 2d1nB1 HIS 200 HB3 0.02 -0.05 -0.13 -0.04 3.20 3.00 2d1nB1 HIS 200 HD2 -0.00 0.13 -0.43 -0.04 6.97 6.62 2d1nB1 HIS 200 HE1 0.49 -0.05 -0.19 -0.04 7.75 7.95 2d1nB1 PHE 201 H -0.08 0.63 0.40 -0.55 8.34 8.74 2d1nB1 PHE 201 HA -0.13 0.21 1.05 -0.75 4.62 5.00 2d1nB1 PHE 201 HB2 -1.37 -0.06 0.09 -0.04 3.15 1.78 2d1nB1 PHE 201 HB3 -0.94 0.04 -0.02 -0.04 3.06 2.09 2d1nB1 PHE 201 HD2 -0.75 0.09 -0.08 -0.04 7.28 6.50 2d1nB1 PHE 201 HE2 -0.35 -0.01 -0.22 -0.04 7.38 6.76 2d1nB1 PHE 201 HZ -0.46 0.01 -0.09 -0.04 7.32 6.74 2d1nB1 ASP 202 H -0.22 0.55 0.16 -0.55 8.40 8.34 2d1nB1 ASP 202 HA -1.07 0.18 0.57 -0.75 4.63 3.55 2d1nB1 ASP 202 HB2 -1.22 0.04 -0.06 -0.04 2.71 1.44 2d1nB1 ASP 202 HB3 -0.23 0.06 0.17 -0.04 2.70 2.66 2d1nB1 ASP 203 H 0.05 0.75 0.38 -0.55 8.40 9.03 2d1nB1 ASP 203 HA 0.61 0.13 0.57 -0.75 4.63 5.19 2d1nB1 ASP 203 HB2 0.28 -0.01 0.04 -0.04 2.71 2.99 2d1nB1 ASP 203 HB3 0.15 -0.00 -0.05 -0.04 2.70 2.76 2d1nB1 ASP 204 H -0.01 0.07 -0.40 -0.55 8.40 7.50 2d1nB1 ASP 204 HA 0.01 0.11 0.55 -0.75 4.63 4.55 2d1nB1 ASP 204 HB2 -0.02 0.01 -0.10 -0.04 2.71 2.56 2d1nB1 ASP 204 HB3 -0.02 0.01 -0.13 -0.04 2.70 2.53 2d1nB1 GLU 205 H -0.05 0.23 -0.55 -0.55 8.60 7.68 2d1nB1 GLU 205 HA -0.19 0.07 0.74 -0.75 4.29 4.15 2d1nB1 GLU 205 HB2 -1.17 0.05 -0.09 -0.04 2.09 0.85 2d1nB1 GLU 205 HB3 -0.60 -0.08 0.04 -0.04 1.99 1.32 2d1nB1 GLU 205 HG2 -0.19 0.06 -0.01 -0.04 2.34 2.15 2d1nB1 GLU 205 HG3 -0.53 0.00 0.02 -0.04 2.34 1.79 2d1nB1 THR 206 H -0.25 0.12 0.11 -0.55 8.28 7.71 2d1nB1 THR 206 HA -0.13 0.17 0.78 -0.75 4.39 4.45 2d1nB1 THR 206 HB -0.16 -0.10 0.18 -0.04 4.32 4.20 2d1nB1 THR 206 HG23 -0.07 0.01 -0.16 -0.04 1.22 0.96 2d1nB1 TRP 207 H 0.04 0.16 0.11 -0.55 7.97 7.74 2d1nB1 TRP 207 HA 0.05 0.33 0.85 -0.75 4.62 5.09 2d1nB1 TRP 207 HB2 -0.02 -0.11 0.05 -0.04 3.23 3.11 2d1nB1 TRP 207 HB3 0.01 -0.02 0.02 -0.04 3.23 3.20 2d1nB1 TRP 207 HD1 0.07 -0.05 0.01 -0.04 7.22 7.20 2d1nB1 TRP 207 HE1 0.15 0.26 -0.20 -0.04 10.20 10.37 2d1nB1 TRP 207 HE3 0.05 0.06 -0.14 -0.04 7.59 7.52 2d1nB1 TRP 207 HZ2 -0.03 0.15 0.09 -0.04 7.44 7.61 2d1nB1 TRP 207 HZ3 0.03 -0.02 -0.26 -0.04 7.13 6.84 2d1nB1 TRP 207 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.07 2d1nB1 THR 208 H 0.23 0.53 0.24 -0.55 8.28 8.74 2d1nB1 THR 208 HA 0.08 0.21 0.67 -0.75 4.39 4.60 2d1nB1 THR 208 HB 0.01 -0.13 0.07 -0.04 4.32 4.23 2d1nB1 THR 208 HG23 -0.02 0.02 -0.54 -0.04 1.22 0.64 2d1nB1 SER 209 H 0.04 0.17 0.11 -0.55 8.46 8.23 2d1nB1 SER 209 HA 0.09 0.13 0.93 -0.75 4.49 4.89 2d1nB1 SER 209 HB2 0.02 0.06 0.21 -0.04 3.95 4.19 2d1nB1 SER 209 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2d1nB1 SER 210 H 0.04 0.10 -0.15 -0.55 8.46 7.90 2d1nB1 SER 210 HA 0.10 0.26 0.74 -0.75 4.49 4.84 2d1nB1 SER 210 HB2 -0.04 -0.05 0.18 -0.04 3.95 4.00 2d1nB1 SER 210 HB3 0.00 0.08 -0.09 -0.04 3.93 3.88 2d1nB1 SER 211 H -0.24 0.15 0.10 -0.55 8.46 7.92 2d1nB1 SER 211 HA -1.55 0.12 0.42 -0.75 4.49 2.72 2d1nB1 SER 211 HB2 -0.46 0.05 0.06 -0.04 3.95 3.57 2d1nB1 SER 211 HB3 -0.66 -0.01 0.04 -0.04 3.93 3.26 2d1nB1 LYS 212 H -0.17 -0.14 -0.41 -0.55 8.42 7.15 2d1nB1 LYS 212 HA -0.15 0.08 0.41 -0.75 4.32 3.91 2d1nB1 LYS 212 HB2 -0.07 -0.05 -0.13 -0.04 1.87 1.57 2d1nB1 LYS 212 HB3 -0.09 0.05 -0.02 -0.04 1.79 1.69 2d1nB1 LYS 212 HG2 -0.09 -0.16 -0.00 -0.04 1.46 1.17 2d1nB1 LYS 212 HG3 -0.05 0.04 -0.02 -0.04 1.46 1.38 2d1nB1 LYS 212 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.62 2d1nB1 LYS 212 HD3 -0.09 0.02 -0.08 -0.04 1.68 1.48 2d1nB1 LYS 212 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.82 2d1nB1 LYS 212 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2d1nB1 GLY 213 H -0.18 0.06 0.10 -0.55 8.43 7.87 2d1nB1 GLY 213 HA2 -0.35 -0.01 0.34 -0.51 4.01 3.48 2d1nB1 GLY 213 HA3 -0.21 0.06 0.32 -0.51 4.01 3.67 2d1nB1 TYR 214 H -0.20 0.60 0.31 -0.55 8.29 8.45 2d1nB1 TYR 214 HA -0.26 0.18 1.02 -0.75 4.56 4.75 2d1nB1 TYR 214 HB2 -0.97 0.01 0.07 -0.04 3.06 2.13 2d1nB1 TYR 214 HB3 -0.50 0.01 -0.10 -0.04 2.98 2.35 2d1nB1 TYR 214 HD2 -1.24 -0.03 -0.02 -0.04 7.15 5.81 2d1nB1 TYR 214 HE2 -0.32 -0.03 -0.02 -0.04 6.85 6.44 2d1nB1 ASN 215 H 0.41 0.19 0.08 -0.55 8.53 8.66 2d1nB1 ASN 215 HA 0.27 0.16 0.50 -0.75 4.76 4.93 2d1nB1 ASN 215 HB2 0.45 0.22 0.07 -0.04 2.88 3.58 2d1nB1 ASN 215 HB3 0.46 -0.05 0.17 -0.04 2.79 3.32 2d1nB1 ASN 215 HD21 0.25 0.05 -0.20 -0.04 7.03 7.10 2d1nB1 ASN 215 HD22 0.32 0.24 -0.26 -0.04 7.74 7.99 2d1nB1 LEU 216 H 0.28 0.51 0.38 -0.55 8.37 8.99 2d1nB1 LEU 216 HA 0.14 0.09 0.34 -0.75 4.35 4.16 2d1nB1 LEU 216 HB2 0.08 0.02 0.12 -0.04 1.64 1.81 2d1nB1 LEU 216 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.61 2d1nB1 LEU 216 HG -0.66 0.00 -0.22 -0.04 1.64 0.72 2d1nB1 LEU 216 HD13 -1.20 0.00 -0.02 -0.04 0.93 -0.32 2d1nB1 LEU 216 HD23 -0.56 -0.00 -0.05 -0.04 0.89 0.23 2d1nB1 PHE 217 H 0.20 0.11 -0.09 -0.55 8.34 8.00 2d1nB1 PHE 217 HA -0.11 0.13 0.32 -0.75 4.62 4.20 2d1nB1 PHE 217 HB2 -0.06 -0.01 0.10 -0.04 3.15 3.14 2d1nB1 PHE 217 HB3 -0.02 -0.06 0.08 -0.04 3.06 3.02 2d1nB1 PHE 217 HD2 -0.08 0.05 -0.06 -0.04 7.28 7.15 2d1nB1 PHE 217 HE2 -0.17 0.13 -0.28 -0.04 7.38 7.03 2d1nB1 PHE 217 HZ 0.04 0.08 -0.06 -0.04 7.32 7.34 2d1nB1 LEU 218 H 0.09 0.07 -0.22 -0.55 8.37 7.77 2d1nB1 LEU 218 HA -0.73 0.10 0.40 -0.75 4.35 3.36 2d1nB1 LEU 218 HB2 0.17 0.02 0.12 -0.04 1.64 1.91 2d1nB1 LEU 218 HB3 -0.12 0.10 0.03 -0.04 1.64 1.61 2d1nB1 LEU 218 HG 0.08 -0.10 0.04 -0.04 1.64 1.62 2d1nB1 LEU 218 HD13 -0.10 0.04 0.13 -0.04 0.93 0.95 2d1nB1 LEU 218 HD23 -0.70 0.02 -0.01 -0.04 0.89 0.16 2d1nB1 VAL 219 H 0.18 0.41 -0.16 -0.55 8.24 8.12 2d1nB1 VAL 219 HA 0.16 0.09 0.35 -0.75 4.13 3.97 2d1nB1 VAL 219 HB 0.33 0.03 0.01 -0.04 2.12 2.45 2d1nB1 VAL 219 HG13 0.29 0.00 -0.19 -0.04 0.97 1.03 2d1nB1 VAL 219 HG23 0.39 0.03 -0.05 -0.04 0.95 1.28 2d1nB1 ALA 220 H -0.05 0.60 -0.19 -0.55 8.40 8.21 2d1nB1 ALA 220 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 2d1nB1 ALA 220 HB3 -0.38 0.01 0.03 -0.04 1.41 1.03 2d1nB1 ALA 221 H -0.34 0.58 -0.18 -0.55 8.40 7.92 2d1nB1 ALA 221 HA 0.07 0.07 0.33 -0.75 4.34 4.05 2d1nB1 ALA 221 HB3 -0.37 0.02 0.09 -0.04 1.41 1.11 2d1nB1 HIS 222 H 0.06 0.39 -0.34 -0.55 8.41 7.98 2d1nB1 HIS 222 HA 0.17 0.00 0.32 -0.75 4.63 4.37 2d1nB1 HIS 222 HB2 0.05 0.04 0.09 -0.04 3.26 3.41 2d1nB1 HIS 222 HB3 0.04 0.14 0.17 -0.04 3.20 3.52 2d1nB1 HIS 222 HD2 0.16 -0.05 -0.24 -0.04 6.97 6.79 2d1nB1 HIS 222 HE1 0.18 0.01 -0.44 -0.04 7.75 7.45 2d1nB1 GLU 223 H 0.04 0.61 -0.07 -0.55 8.60 8.63 2d1nB1 GLU 223 HA 0.09 -0.00 0.30 -0.75 4.29 3.92 2d1nB1 GLU 223 HB2 -0.28 0.07 0.11 -0.04 2.09 1.95 2d1nB1 GLU 223 HB3 -0.17 -0.04 -0.14 -0.04 1.99 1.60 2d1nB1 GLU 223 HG2 -0.02 0.20 -0.14 -0.04 2.34 2.34 2d1nB1 GLU 223 HG3 -0.62 -0.07 -0.20 -0.04 2.34 1.41 2d1nB1 PHE 224 H -0.28 0.82 -0.07 -0.55 8.34 8.26 2d1nB1 PHE 224 HA -0.17 0.01 0.31 -0.75 4.62 4.01 2d1nB1 PHE 224 HB2 -0.05 0.15 -0.01 -0.04 3.15 3.19 2d1nB1 PHE 224 HB3 -0.39 -0.04 -0.06 -0.04 3.06 2.54 2d1nB1 PHE 224 HD2 -0.45 0.03 -0.30 -0.04 7.28 6.52 2d1nB1 PHE 224 HE2 -0.56 0.03 -0.06 -0.04 7.38 6.75 2d1nB1 PHE 224 HZ -0.74 -0.10 -0.08 -0.04 7.32 6.36 2d1nB1 GLY 225 H 0.00 0.37 -0.63 -0.55 8.43 7.62 2d1nB1 GLY 225 HA2 -1.44 -0.03 0.38 -0.51 4.01 2.41 2d1nB1 GLY 225 HA3 -0.31 0.07 0.27 -0.51 4.01 3.53 2d1nB1 HIS 226 H -0.22 0.39 -0.13 -0.55 8.41 7.91 2d1nB1 HIS 226 HA 0.16 0.31 0.50 -0.75 4.63 4.85 2d1nB1 HIS 226 HB2 -0.04 0.10 0.07 -0.04 3.26 3.35 2d1nB1 HIS 226 HB3 0.06 -0.04 -0.15 -0.04 3.20 3.03 2d1nB1 HIS 226 HD2 -0.05 -0.11 -0.04 -0.04 6.97 6.72 2d1nB1 HIS 226 HE1 -0.69 -0.14 -0.15 -0.04 7.75 6.73 2d1nB1 SER 227 H 0.09 0.33 -0.22 -0.55 8.46 8.11 2d1nB1 SER 227 HA 0.16 0.23 0.38 -0.75 4.49 4.50 2d1nB1 SER 227 HB2 0.11 0.09 0.13 -0.04 3.95 4.24 2d1nB1 SER 227 HB3 0.23 -0.08 0.05 -0.04 3.93 4.09 2d1nB1 LEU 228 H -0.01 0.42 -0.37 -0.55 8.37 7.86 2d1nB1 LEU 228 HA 0.52 0.03 0.64 -0.75 4.35 4.79 2d1nB1 LEU 228 HB2 -0.31 0.11 0.14 -0.04 1.64 1.54 2d1nB1 LEU 228 HB3 0.16 -0.04 0.06 -0.04 1.64 1.78 2d1nB1 LEU 228 HG 0.01 -0.04 -0.00 -0.04 1.64 1.56 2d1nB1 LEU 228 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.91 2d1nB1 LEU 228 HD23 -0.47 0.04 -0.12 -0.04 0.89 0.30 2d1nB1 GLY 229 H 0.21 0.31 -0.20 -0.55 8.43 8.20 2d1nB1 GLY 229 HA2 0.34 -0.04 0.33 -0.51 4.01 4.12 2d1nB1 GLY 229 HA3 0.17 0.31 1.08 -0.51 4.01 5.06 2d1nB1 LEU 230 H 0.07 0.52 0.20 -0.55 8.37 8.62 2d1nB1 LEU 230 HA -0.08 0.16 1.07 -0.75 4.35 4.75 2d1nB1 LEU 230 HB2 -0.13 0.03 0.03 -0.04 1.64 1.54 2d1nB1 LEU 230 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 2d1nB1 LEU 230 HG 0.01 0.05 -0.23 -0.04 1.64 1.43 2d1nB1 LEU 230 HD13 0.20 -0.05 -0.05 -0.04 0.93 1.00 2d1nB1 LEU 230 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.75 2d1nB1 ASP 231 H -0.35 0.66 0.27 -0.55 8.40 8.43 2d1nB1 ASP 231 HA -0.66 0.08 0.56 -0.75 4.63 3.86 2d1nB1 ASP 231 HB2 -0.87 -0.05 -0.36 -0.04 2.71 1.40 2d1nB1 ASP 231 HB3 -0.28 0.04 -0.22 -0.04 2.70 2.19 2d1nB1 HIS 232 H -0.15 0.03 0.09 -0.55 8.41 7.84 2d1nB1 HIS 232 HA 0.09 0.25 0.56 -0.75 4.63 4.78 2d1nB1 HIS 232 HB2 0.03 -0.09 0.10 -0.04 3.26 3.26 2d1nB1 HIS 232 HB3 0.04 0.08 0.05 -0.04 3.20 3.33 2d1nB1 HIS 232 HD2 0.26 0.16 -0.09 -0.04 6.97 7.25 2d1nB1 HIS 232 HE1 0.08 -0.03 0.01 -0.04 7.75 7.76 2d1nB1 SER 233 H 0.25 0.50 0.01 -0.55 8.46 8.68 2d1nB1 SER 233 HA 0.14 0.19 0.68 -0.75 4.49 4.75 2d1nB1 SER 233 HB2 0.20 0.06 -0.04 -0.04 3.95 4.12 2d1nB1 SER 233 HB3 0.27 -0.01 -0.19 -0.04 3.93 3.95 2d1nB1 LYS 234 H 0.13 0.22 0.07 -0.55 8.42 8.30 2d1nB1 LYS 234 HA 0.31 0.20 0.68 -0.75 4.32 4.76 2d1nB1 LYS 234 HB2 0.11 -0.02 0.14 -0.04 1.87 2.06 2d1nB1 LYS 234 HB3 0.10 0.05 0.01 -0.04 1.79 1.90 2d1nB1 LYS 234 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.38 2d1nB1 LYS 234 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 2d1nB1 LYS 234 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2d1nB1 LYS 234 HD3 0.07 -0.08 -0.00 -0.04 1.68 1.63 2d1nB1 LYS 234 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2d1nB1 LYS 234 HE3 -0.04 0.21 -0.08 -0.04 2.99 3.04 2d1nB1 ASP 235 H 0.19 0.03 -0.29 -0.55 8.40 7.78 2d1nB1 ASP 235 HA -0.05 0.24 0.74 -0.75 4.63 4.81 2d1nB1 ASP 235 HB2 0.05 0.12 0.04 -0.04 2.71 2.88 2d1nB1 ASP 235 HB3 0.07 -0.06 0.13 -0.04 2.70 2.81 2d1nB1 PRO 236 HA -1.99 0.13 0.32 -0.51 4.44 2.40 2d1nB1 PRO 236 HB2 -0.31 -0.01 -0.01 -0.04 2.28 1.91 2d1nB1 PRO 236 HB3 -0.56 0.05 0.08 -0.04 2.02 1.55 2d1nB1 PRO 236 HG2 -0.22 0.02 0.06 -0.04 2.03 1.85 2d1nB1 PRO 236 HG3 -0.59 0.08 0.01 -0.04 2.03 1.49 2d1nB1 PRO 236 HD2 -0.19 0.03 0.20 -0.04 3.68 3.68 2d1nB1 PRO 236 HD3 -0.18 0.52 0.36 -0.04 3.65 4.32 2d1nB1 GLY 237 H -0.17 -0.03 -0.67 -0.55 8.43 7.02 2d1nB1 GLY 237 HA2 -0.07 0.23 0.75 -0.51 4.01 4.40 2d1nB1 GLY 237 HA3 -0.07 -0.05 0.25 -0.51 4.01 3.63 2d1nB1 ALA 238 H -0.01 0.58 -0.12 -0.55 8.40 8.30 2d1nB1 ALA 238 HA 0.06 0.05 0.77 -0.75 4.34 4.47 2d1nB1 ALA 238 HB3 0.13 0.00 0.05 -0.04 1.41 1.55 2d1nB1 LEU 239 H 0.11 0.08 0.18 -0.55 8.37 8.19 2d1nB1 LEU 239 HA 0.18 0.16 0.46 -0.75 4.35 4.39 2d1nB1 LEU 239 HB2 0.18 0.01 0.11 -0.04 1.64 1.90 2d1nB1 LEU 239 HB3 0.10 -0.05 0.10 -0.04 1.64 1.75 2d1nB1 LEU 239 HG 0.24 0.05 -0.27 -0.04 1.64 1.62 2d1nB1 LEU 239 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 2d1nB1 LEU 239 HD23 -0.05 -0.00 -0.20 -0.04 0.89 0.59 2d1nB1 MET 240 H 0.22 -0.06 -0.21 -0.55 8.47 7.87 2d1nB1 MET 240 HA 0.27 0.24 0.51 -0.75 4.52 4.79 2d1nB1 MET 240 HB2 0.20 -0.13 0.03 -0.04 2.15 2.20 2d1nB1 MET 240 HB3 0.14 0.15 0.14 -0.04 2.03 2.41 2d1nB1 MET 240 HG2 0.30 -0.17 -0.03 -0.04 2.63 2.70 2d1nB1 MET 240 HG3 0.13 0.13 -0.05 -0.04 2.56 2.73 2d1nB1 MET 240 HE3 -0.81 0.04 -0.16 -0.04 2.10 1.13 2d1nB1 PHE 241 H 0.34 0.32 -0.73 -0.55 8.34 7.71 2d1nB1 PHE 241 HA 0.08 0.19 0.49 -0.75 4.62 4.62 2d1nB1 PHE 241 HB2 0.06 0.05 0.02 -0.04 3.15 3.24 2d1nB1 PHE 241 HB3 0.04 0.06 0.05 -0.04 3.06 3.16 2d1nB1 PHE 241 HD2 0.03 0.04 -0.28 -0.04 7.28 7.02 2d1nB1 PHE 241 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.19 2d1nB1 PHE 241 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 2d1nB1 PRO 242 HA -0.38 0.10 0.31 -0.51 4.44 3.96 2d1nB1 PRO 242 HB2 -0.39 -0.03 0.20 -0.04 2.28 2.03 2d1nB1 PRO 242 HB3 -0.99 0.02 0.12 -0.04 2.02 1.13 2d1nB1 PRO 242 HG2 -0.76 -0.01 -0.03 -0.04 2.03 1.19 2d1nB1 PRO 242 HG3 -0.38 0.01 0.05 -0.04 2.03 1.67 2d1nB1 PRO 242 HD2 -1.03 0.13 0.19 -0.04 3.68 2.93 2d1nB1 PRO 242 HD3 -0.27 0.16 0.27 -0.04 3.65 3.76 2d1nB1 ILE 243 H -0.12 0.64 -0.28 -0.55 8.25 7.95 2d1nB1 ILE 243 HA -0.03 0.09 0.75 -0.75 4.18 4.23 2d1nB1 ILE 243 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 2d1nB1 ILE 243 HG12 0.40 -0.04 -0.11 -0.04 1.49 1.69 2d1nB1 ILE 243 HG13 0.23 0.04 -0.09 -0.04 1.21 1.35 2d1nB1 ILE 243 HG23 -0.19 0.01 -0.32 -0.04 0.93 0.40 2d1nB1 ILE 243 HD13 0.11 0.04 -0.25 -0.04 0.88 0.74 2d1nB1 TYR 244 H 0.17 0.08 0.11 -0.55 8.29 8.11 2d1nB1 TYR 244 HA 0.02 0.17 0.65 -0.75 4.56 4.65 2d1nB1 TYR 244 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 2d1nB1 TYR 244 HB3 0.15 -0.03 0.10 -0.04 2.98 3.16 2d1nB1 TYR 244 HD2 0.13 0.02 -0.12 -0.04 7.15 7.13 2d1nB1 TYR 244 HE2 0.11 0.01 -0.05 -0.04 6.85 6.88 2d1nB1 THR 245 H -0.69 0.34 0.24 -0.55 8.28 7.61 2d1nB1 THR 245 HA -0.22 0.07 0.59 -0.75 4.39 4.07 2d1nB1 THR 245 HB -0.08 0.00 0.07 -0.04 4.32 4.27 2d1nB1 THR 245 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.99 2d1nB1 TYR 246 H -0.03 0.14 0.16 -0.55 8.29 8.00 2d1nB1 TYR 246 HA -0.18 0.19 0.93 -0.75 4.56 4.74 2d1nB1 TYR 246 HB2 0.05 0.05 0.03 -0.04 3.06 3.16 2d1nB1 TYR 246 HB3 -0.02 0.01 0.09 -0.04 2.98 3.01 2d1nB1 TYR 246 HD2 0.06 -0.00 -0.12 -0.04 7.15 7.06 2d1nB1 TYR 246 HE2 0.05 -0.01 -0.24 -0.04 6.85 6.61 2d1nB1 THR 247 H -1.33 0.27 0.14 -0.55 8.28 6.81 2d1nB1 THR 247 HA -0.30 0.15 0.68 -0.75 4.39 4.16 2d1nB1 THR 247 HB -0.14 0.03 0.03 -0.04 4.32 4.20 2d1nB1 THR 247 HG23 -0.03 -0.07 0.05 -0.04 1.22 1.13 2d1nB1 GLY 248 H -0.13 0.21 0.08 -0.55 8.43 8.05 2d1nB1 GLY 248 HA2 -0.04 0.15 0.59 -0.51 4.01 4.20 2d1nB1 GLY 248 HA3 0.06 0.01 0.31 -0.51 4.01 3.88 2d1nB1 LYS 249 H -0.08 -0.07 -0.62 -0.55 8.42 7.10 2d1nB1 LYS 249 HA 0.03 -0.02 0.27 -0.75 4.32 3.85 2d1nB1 LYS 249 HB2 0.08 -0.07 -0.01 -0.04 1.87 1.82 2d1nB1 LYS 249 HB3 0.20 0.01 -0.13 -0.04 1.79 1.82 2d1nB1 LYS 249 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.39 2d1nB1 LYS 249 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 2d1nB1 LYS 249 HD2 0.05 -0.05 -0.25 -0.04 1.69 1.40 2d1nB1 LYS 249 HD3 0.04 0.17 -0.24 -0.04 1.68 1.61 2d1nB1 LYS 249 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2d1nB1 LYS 249 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.85 2d1nB1 SER 250 H 0.04 0.07 0.16 -0.55 8.46 8.18 2d1nB1 SER 250 HA 0.04 0.02 0.51 -0.75 4.49 4.31 2d1nB1 SER 250 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 2d1nB1 SER 250 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 2d1nB1 HIS 251 H 0.05 0.09 0.15 -0.55 8.41 8.15 2d1nB1 HIS 251 HA 0.03 0.00 0.33 -0.75 4.63 4.24 2d1nB1 HIS 251 HB2 0.00 -0.10 -0.24 -0.04 3.26 2.89 2d1nB1 HIS 251 HB3 0.00 0.15 0.25 -0.04 3.20 3.56 2d1nB1 HIS 251 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.86 2d1nB1 HIS 251 HE1 0.01 0.04 -0.08 -0.04 7.75 7.68 2d1nB1 PHE 252 H 0.24 0.04 0.01 -0.55 8.34 8.07 2d1nB1 PHE 252 HA 0.07 0.03 0.39 -0.75 4.62 4.35 2d1nB1 PHE 252 HB2 0.12 0.05 0.00 -0.04 3.15 3.28 2d1nB1 PHE 252 HB3 0.27 -0.05 0.08 -0.04 3.06 3.32 2d1nB1 PHE 252 HD2 0.06 -0.05 -0.17 -0.04 7.28 7.08 2d1nB1 PHE 252 HE2 -0.12 -0.03 -0.12 -0.04 7.38 7.07 2d1nB1 PHE 252 HZ -0.09 -0.05 -0.04 -0.04 7.32 7.10 2d1nB1 MET 253 H -0.49 0.13 0.16 -0.55 8.47 7.72 2d1nB1 MET 253 HA -0.14 0.20 0.86 -0.75 4.52 4.68 2d1nB1 MET 253 HB2 -0.22 -0.05 0.00 -0.04 2.15 1.84 2d1nB1 MET 253 HB3 -0.15 0.04 0.03 -0.04 2.03 1.91 2d1nB1 MET 253 HG2 0.05 0.05 -0.26 -0.04 2.63 2.43 2d1nB1 MET 253 HG3 -0.08 0.09 -0.06 -0.04 2.56 2.48 2d1nB1 MET 253 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2d1nB1 LEU 254 H -0.21 0.19 0.11 -0.55 8.37 7.91 2d1nB1 LEU 254 HA -0.32 0.09 0.51 -0.75 4.35 3.87 2d1nB1 LEU 254 HB2 -0.21 0.06 0.15 -0.04 1.64 1.59 2d1nB1 LEU 254 HB3 -0.21 -0.01 -0.07 -0.04 1.64 1.31 2d1nB1 LEU 254 HG -0.54 -0.01 -0.09 -0.04 1.64 0.96 2d1nB1 LEU 254 HD13 -0.82 0.05 -0.14 -0.04 0.93 -0.02 2d1nB1 LEU 254 HD23 -0.55 -0.03 -0.03 -0.04 0.89 0.24 2d1nB1 PRO 255 HA -0.11 0.10 0.44 -0.51 4.44 4.37 2d1nB1 PRO 255 HB2 -0.01 -0.29 0.16 -0.04 2.28 2.10 2d1nB1 PRO 255 HB3 -0.03 0.14 0.20 -0.04 2.02 2.29 2d1nB1 PRO 255 HG2 0.03 0.04 0.15 -0.04 2.03 2.20 2d1nB1 PRO 255 HG3 -0.10 0.12 0.14 -0.04 2.03 2.15 2d1nB1 PRO 255 HD2 -0.06 -0.06 0.27 -0.04 3.68 3.79 2d1nB1 PRO 255 HD3 -0.27 0.35 0.32 -0.04 3.65 4.01 2d1nB1 ASP 256 H -0.04 0.17 0.18 -0.55 8.40 8.16 2d1nB1 ASP 256 HA -0.02 0.15 0.39 -0.75 4.63 4.40 2d1nB1 ASP 256 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 2d1nB1 ASP 256 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 2d1nB1 ASP 257 H 0.02 0.07 -0.16 -0.55 8.40 7.79 2d1nB1 ASP 257 HA 0.10 0.14 0.40 -0.75 4.63 4.52 2d1nB1 ASP 257 HB2 0.07 -0.01 0.07 -0.04 2.71 2.79 2d1nB1 ASP 257 HB3 0.09 -0.11 0.03 -0.04 2.70 2.67 2d1nB1 ASP 258 H 0.04 0.09 -0.24 -0.55 8.40 7.75 2d1nB1 ASP 258 HA 0.15 0.11 0.46 -0.75 4.63 4.60 2d1nB1 ASP 258 HB2 -0.05 0.13 0.04 -0.04 2.71 2.78 2d1nB1 ASP 258 HB3 0.10 0.12 0.03 -0.04 2.70 2.90 2d1nB1 VAL 259 H -0.01 0.38 -0.24 -0.55 8.24 7.82 2d1nB1 VAL 259 HA 0.04 0.10 0.37 -0.75 4.13 3.89 2d1nB1 VAL 259 HB -0.02 0.04 0.16 -0.04 2.12 2.26 2d1nB1 VAL 259 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2d1nB1 VAL 259 HG23 -0.05 0.06 -0.07 -0.04 0.95 0.85 2d1nB1 GLN 260 H -0.03 0.54 -0.06 -0.55 8.47 8.37 2d1nB1 GLN 260 HA -0.07 0.01 0.37 -0.75 4.36 3.91 2d1nB1 GLN 260 HB2 -0.04 0.08 0.12 -0.04 2.15 2.27 2d1nB1 GLN 260 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.92 2d1nB1 GLN 260 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 2d1nB1 GLN 260 HG3 -0.00 0.05 0.09 -0.04 2.39 2.49 2d1nB1 GLN 260 HE21 0.04 -0.07 -0.08 -0.04 6.97 6.82 2d1nB1 GLN 260 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 2d1nB1 GLY 261 H -0.29 0.38 -0.30 -0.55 8.43 7.67 2d1nB1 GLY 261 HA2 -1.82 0.03 0.35 -0.51 4.01 2.06 2d1nB1 GLY 261 HA3 -0.48 0.02 0.26 -0.51 4.01 3.30 2d1nB1 ILE 262 H 0.06 0.57 -0.13 -0.55 8.25 8.19 2d1nB1 ILE 262 HA 0.13 0.10 0.40 -0.75 4.18 4.06 2d1nB1 ILE 262 HB 0.54 -0.02 0.09 -0.04 1.89 2.46 2d1nB1 ILE 262 HG12 0.55 0.00 -0.03 -0.04 1.49 1.97 2d1nB1 ILE 262 HG13 0.38 -0.02 -0.04 -0.04 1.21 1.49 2d1nB1 ILE 262 HG23 0.27 0.05 0.02 -0.04 0.93 1.23 2d1nB1 ILE 262 HD13 0.13 -0.00 -0.01 -0.04 0.88 0.96 2d1nB1 GLN 263 H 0.02 0.52 -0.15 -0.55 8.47 8.32 2d1nB1 GLN 263 HA 0.10 0.22 0.33 -0.75 4.36 4.26 2d1nB1 GLN 263 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2d1nB1 GLN 263 HB3 0.04 -0.14 -0.14 -0.04 2.02 1.73 2d1nB1 GLN 263 HG2 0.09 0.26 0.03 -0.04 2.40 2.73 2d1nB1 GLN 263 HG3 0.07 0.17 0.07 -0.04 2.39 2.66 2d1nB1 GLN 263 HE21 0.03 -0.16 0.09 -0.04 6.97 6.88 2d1nB1 GLN 263 HE22 0.06 0.66 0.16 -0.04 7.69 8.52 2d1nB1 SER 264 H -0.09 0.47 -0.32 -0.55 8.46 7.98 2d1nB1 SER 264 HA 0.00 -0.03 0.38 -0.75 4.49 4.10 2d1nB1 SER 264 HB2 0.07 -0.12 0.12 -0.04 3.95 3.97 2d1nB1 SER 264 HB3 -0.09 0.17 0.14 -0.04 3.93 4.11 2d1nB1 LEU 265 H -0.03 0.10 -1.05 -0.55 8.37 6.84 2d1nB1 LEU 265 HA -0.16 0.14 0.88 -0.75 4.35 4.45 2d1nB1 LEU 265 HB2 -0.09 0.08 0.02 -0.04 1.64 1.61 2d1nB1 LEU 265 HB3 -0.42 0.05 0.07 -0.04 1.64 1.30 2d1nB1 LEU 265 HG -0.47 -0.03 0.02 -0.04 1.64 1.12 2d1nB1 LEU 265 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.78 2d1nB1 LEU 265 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2d1nB1 TYR 266 H 0.09 0.45 0.18 -0.55 8.29 8.46 2d1nB1 TYR 266 HA 0.05 0.17 0.95 -0.75 4.56 4.97 2d1nB1 TYR 266 HB2 0.07 0.06 0.13 -0.04 3.06 3.28 2d1nB1 TYR 266 HB3 0.05 -0.08 0.19 -0.04 2.98 3.10 2d1nB1 TYR 266 HD2 0.09 0.03 0.02 -0.04 7.15 7.25 2d1nB1 TYR 266 HE2 0.17 0.09 0.10 -0.04 6.85 7.17 2d1nB1 GLY 267 H 0.05 0.30 -0.10 -0.55 8.43 8.14 2d1nB1 GLY 267 HA2 0.05 -0.02 0.42 -0.51 4.01 3.95 2d1nB1 GLY 267 HA3 0.07 0.03 0.54 -0.51 4.01 4.14 2d1nB1 PRO 268 HA 0.05 0.20 0.47 -0.51 4.44 4.65 2d1nB1 PRO 268 HB2 0.03 -0.08 0.11 -0.04 2.28 2.31 2d1nB1 PRO 268 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 2d1nB1 PRO 268 HG2 0.03 0.02 -0.05 -0.04 2.03 1.98 2d1nB1 PRO 268 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 2d1nB1 PRO 268 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 2d1nB1 PRO 268 HD3 0.03 0.13 0.13 -0.04 3.65 3.91 2d1nB1 GLY 269 H 0.03 0.09 0.02 -0.55 8.43 8.02 2d1nB1 GLY 269 HA2 0.03 -0.02 0.13 -0.51 4.01 3.63 2d1nB1 GLY 269 HA3 0.03 0.09 0.18 -0.51 4.01 3.79