============================================================================= 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 -49.074 13.387 -25.872 -99.200 -91.000 PHE 4 1.000 -44.597 23.856 -29.876 -99.200 -91.000 TRP 10 1.040 -35.358 19.249 -33.165 -99.200 -91.000 TRP6 10 1.020 -34.095 20.990 -34.149 -99.200 -91.000 TYR 17 0.840 -25.803 21.249 -25.043 -99.200 -91.000 TYR 22 0.840 -21.470 29.801 -19.617 -99.200 -91.000 HIS 28 0.900 -19.106 31.249 -16.705 -99.200 -91.000 PHE 35 1.000 -28.541 26.011 -19.647 -99.200 -91.000 PHE 39 1.000 -30.122 20.146 -24.257 -99.200 -91.000 TRP 42 1.040 -36.585 17.063 -22.302 -99.200 -91.000 TRP6 42 1.020 -38.927 16.729 -22.271 -99.200 -91.000 PHE 50 1.000 -30.944 16.580 -26.727 -99.200 -91.000 HIS 54 0.900 -14.851 26.355 -27.070 -99.200 -91.000 PHE 64 1.000 -28.459 32.177 -18.551 -99.200 -91.000 HIS 69 0.900 -34.672 38.133 -25.480 -99.200 -91.000 PHE 72 1.000 -41.414 36.597 -32.598 -99.200 -91.000 TYR 73 0.840 -42.865 35.814 -26.195 -99.200 -91.000 PHE 75 1.000 -36.523 36.707 -21.552 -99.200 -91.000 HIS 84 0.900 -38.575 33.617 -25.917 -99.200 -91.000 PHE 86 1.000 -37.635 31.676 -31.050 -99.200 -91.000 TYR 92 0.840 -34.177 34.033 -33.897 -99.200 -91.000 HIS 97 0.900 -33.788 33.595 -27.132 -99.200 -91.000 PHE 98 1.000 -33.011 29.041 -20.018 -99.200 -91.000 TRP 104 1.040 -31.987 32.625 -14.409 -99.200 -91.000 TRP6 104 1.020 -33.887 31.316 -14.930 -99.200 -91.000 TYR 111 0.840 -38.569 32.284 -10.620 -99.200 -91.000 PHE 114 1.000 -32.911 19.342 -13.578 -99.200 -91.000 HIS 119 0.900 -42.093 24.396 -19.197 -99.200 -91.000 PHE 121 1.000 -32.487 22.815 -22.660 -99.200 -91.000 HIS 123 0.900 -42.518 24.964 -24.461 -99.200 -91.000 HIS 129 0.900 -46.592 26.066 -21.853 -99.200 -91.000 PHE 138 1.000 -50.525 22.967 -15.214 -99.200 -91.000 TYR 141 0.840 -39.860 27.487 -10.608 -99.200 -91.000 TYR 143 0.840 -36.479 23.192 -5.210 -99.200 -91.000 HIS 148 0.900 -32.137 9.501 -11.657 -99.200 -91.000 PHE 149 1.000 -38.006 16.427 -12.915 -99.200 -91.000 TYR 163 0.840 -38.216 13.993 -31.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1nA1 TYR 104 HA 0.06 -0.15 0.12 -0.75 4.56 3.84 2d1nA1 TYR 104 HB2 0.06 0.04 -0.01 -0.04 3.06 3.11 2d1nA1 TYR 104 HB3 0.07 0.02 -0.02 -0.04 2.98 3.01 2d1nA1 TYR 104 HD2 0.03 -0.01 -0.21 -0.04 7.15 6.92 2d1nA1 TYR 104 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 2d1nA1 ASN 105 H 0.17 0.22 -0.02 -0.55 8.53 8.36 2d1nA1 ASN 105 HA -0.04 0.13 0.82 -0.75 4.76 4.91 2d1nA1 ASN 105 HB2 -0.02 0.26 -0.12 -0.04 2.88 2.96 2d1nA1 ASN 105 HB3 -0.08 0.02 -0.05 -0.04 2.79 2.64 2d1nA1 ASN 105 HD21 -0.07 -0.09 0.02 -0.04 7.03 6.85 2d1nA1 ASN 105 HD22 -0.08 -0.02 0.15 -0.04 7.74 7.75 2d1nA1 VAL 106 H -0.00 0.14 0.16 -0.55 8.24 7.99 2d1nA1 VAL 106 HA -0.04 0.29 0.93 -0.75 4.13 4.56 2d1nA1 VAL 106 HB 0.05 -0.10 0.10 -0.04 2.12 2.13 2d1nA1 VAL 106 HG13 0.05 0.13 0.06 -0.04 0.97 1.18 2d1nA1 VAL 106 HG23 0.14 0.03 -0.06 -0.04 0.95 1.02 2d1nA1 PHE 107 H 0.13 0.37 0.16 -0.55 8.34 8.45 2d1nA1 PHE 107 HA -0.02 0.06 0.52 -0.75 4.62 4.43 2d1nA1 PHE 107 HB2 -0.04 0.02 0.10 -0.04 3.15 3.20 2d1nA1 PHE 107 HB3 -0.04 0.05 0.10 -0.04 3.06 3.12 2d1nA1 PHE 107 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 2d1nA1 PHE 107 HE2 -0.08 0.03 -0.11 -0.04 7.38 7.17 2d1nA1 PHE 107 HZ -0.20 0.00 -0.05 -0.04 7.32 7.04 2d1nA1 PRO 108 HA 0.03 0.01 0.50 -0.51 4.44 4.47 2d1nA1 PRO 108 HB2 0.04 0.03 0.08 -0.04 2.28 2.38 2d1nA1 PRO 108 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2d1nA1 PRO 108 HG2 0.04 0.02 0.10 -0.04 2.03 2.16 2d1nA1 PRO 108 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2d1nA1 PRO 108 HD2 0.21 0.11 0.22 -0.04 3.68 4.17 2d1nA1 PRO 108 HD3 0.09 0.16 0.23 -0.04 3.65 4.10 2d1nA1 ARG 109 H 0.01 0.11 0.19 -0.55 8.46 8.22 2d1nA1 ARG 109 HA 0.00 -0.01 0.32 -0.75 4.34 3.89 2d1nA1 ARG 109 HB2 -0.01 0.31 0.21 -0.04 1.90 2.37 2d1nA1 ARG 109 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.88 2d1nA1 ARG 109 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.56 2d1nA1 ARG 109 HG3 0.00 -0.16 -0.37 -0.04 1.67 1.10 2d1nA1 ARG 109 HD2 -0.01 0.03 -0.14 -0.04 3.22 3.06 2d1nA1 ARG 109 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.14 2d1nA1 THR 110 H 0.03 0.19 -0.29 -0.55 8.28 7.67 2d1nA1 THR 110 HA 0.04 0.12 0.27 -0.75 4.39 4.07 2d1nA1 THR 110 HB -0.01 0.07 0.13 -0.04 4.32 4.47 2d1nA1 THR 110 HG23 0.01 -0.05 -0.04 -0.04 1.22 1.10 2d1nA1 LEU 111 H 0.05 0.07 -0.32 -0.55 8.37 7.62 2d1nA1 LEU 111 HA -0.08 0.01 0.36 -0.75 4.35 3.88 2d1nA1 LEU 111 HB2 -0.04 -0.11 0.08 -0.04 1.64 1.54 2d1nA1 LEU 111 HB3 -0.19 0.07 -0.07 -0.04 1.64 1.40 2d1nA1 LEU 111 HG -0.15 0.05 0.01 -0.04 1.64 1.51 2d1nA1 LEU 111 HD13 -0.04 0.08 -0.05 -0.04 0.93 0.87 2d1nA1 LEU 111 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 2d1nA1 LYS 112 H -0.13 0.21 0.25 -0.55 8.42 8.19 2d1nA1 LYS 112 HA -0.01 0.18 0.61 -0.75 4.32 4.34 2d1nA1 LYS 112 HB2 -0.07 -0.01 0.17 -0.04 1.87 1.91 2d1nA1 LYS 112 HB3 -0.12 0.14 -0.14 -0.04 1.79 1.63 2d1nA1 LYS 112 HG2 -0.04 -0.09 0.03 -0.04 1.46 1.31 2d1nA1 LYS 112 HG3 0.03 0.03 -0.21 -0.04 1.46 1.28 2d1nA1 LYS 112 HD2 -0.09 0.10 0.02 -0.04 1.69 1.68 2d1nA1 LYS 112 HD3 -0.04 -0.14 0.01 -0.04 1.68 1.48 2d1nA1 LYS 112 HE2 -0.37 0.03 0.09 -0.04 2.99 2.69 2d1nA1 LYS 112 HE3 -0.13 -0.04 0.12 -0.04 2.99 2.89 2d1nA1 TRP 113 H 0.63 0.23 0.18 -0.55 7.97 8.46 2d1nA1 TRP 113 HA 0.07 0.06 0.67 -0.75 4.62 4.67 2d1nA1 TRP 113 HB2 0.02 0.09 0.14 -0.04 3.23 3.43 2d1nA1 TRP 113 HB3 0.00 -0.07 0.09 -0.04 3.23 3.21 2d1nA1 TRP 113 HD1 0.10 0.09 0.10 -0.04 7.22 7.47 2d1nA1 TRP 113 HE1 0.05 0.62 0.18 -0.04 10.20 11.01 2d1nA1 TRP 113 HE3 -0.00 -0.08 0.01 -0.04 7.59 7.48 2d1nA1 TRP 113 HZ2 0.02 0.08 -0.14 -0.04 7.44 7.36 2d1nA1 TRP 113 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.01 2d1nA1 TRP 113 HH2 -0.01 0.37 -0.04 -0.04 7.19 7.46 2d1nA1 SER 114 H 0.27 0.11 0.10 -0.55 8.46 8.40 2d1nA1 SER 114 HA 0.15 0.26 0.80 -0.75 4.49 4.95 2d1nA1 SER 114 HB2 0.07 -0.03 0.20 -0.04 3.95 4.16 2d1nA1 SER 114 HB3 0.07 0.06 0.04 -0.04 3.93 4.05 2d1nA1 LYS 115 H 0.20 0.33 -0.44 -0.55 8.42 7.96 2d1nA1 LYS 115 HA 0.04 0.06 0.50 -0.75 4.32 4.16 2d1nA1 LYS 115 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.77 2d1nA1 LYS 115 HB3 0.04 0.15 -0.04 -0.04 1.79 1.90 2d1nA1 LYS 115 HG2 0.17 -0.16 -0.21 -0.04 1.46 1.22 2d1nA1 LYS 115 HG3 -0.05 0.05 -0.21 -0.04 1.46 1.22 2d1nA1 LYS 115 HD2 -0.04 0.12 -0.02 -0.04 1.69 1.70 2d1nA1 LYS 115 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2d1nA1 LYS 115 HE2 0.23 -0.04 -0.04 -0.04 2.99 3.10 2d1nA1 LYS 115 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 2d1nA1 MET 116 H -0.04 0.12 0.12 -0.55 8.47 8.12 2d1nA1 MET 116 HA -0.19 0.20 0.63 -0.75 4.52 4.41 2d1nA1 MET 116 HB2 -0.07 -0.06 0.07 -0.04 2.15 2.04 2d1nA1 MET 116 HB3 -0.12 0.21 -0.03 -0.04 2.03 2.05 2d1nA1 MET 116 HG2 0.01 -0.09 -0.01 -0.04 2.63 2.50 2d1nA1 MET 116 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.54 2d1nA1 MET 116 HE3 0.14 0.01 -0.28 -0.04 2.10 1.92 2d1nA1 ASN 117 H -0.13 0.01 -0.10 -0.55 8.53 7.77 2d1nA1 ASN 117 HA -0.27 0.27 1.03 -0.75 4.76 5.04 2d1nA1 ASN 117 HB2 -0.11 -0.06 0.15 -0.04 2.88 2.82 2d1nA1 ASN 117 HB3 -0.13 0.02 -0.01 -0.04 2.79 2.62 2d1nA1 ASN 117 HD21 -0.07 0.05 -0.03 -0.04 7.03 6.94 2d1nA1 ASN 117 HD22 -0.08 -0.09 0.03 -0.04 7.74 7.56 2d1nA1 LEU 118 H -0.46 0.73 0.34 -0.55 8.37 8.43 2d1nA1 LEU 118 HA -0.34 0.10 0.88 -0.75 4.35 4.24 2d1nA1 LEU 118 HB2 -0.47 0.05 0.06 -0.04 1.64 1.24 2d1nA1 LEU 118 HB3 -0.43 -0.01 0.04 -0.04 1.64 1.20 2d1nA1 LEU 118 HG -0.96 0.05 -0.05 -0.04 1.64 0.64 2d1nA1 LEU 118 HD13 -1.08 -0.01 -0.05 -0.04 0.93 -0.25 2d1nA1 LEU 118 HD23 -0.52 -0.02 -0.31 -0.04 0.89 -0.00 2d1nA1 THR 119 H -0.24 0.11 0.28 -0.55 8.28 7.88 2d1nA1 THR 119 HA -0.13 0.26 1.23 -0.75 4.39 4.99 2d1nA1 THR 119 HB -0.15 0.09 0.13 -0.04 4.32 4.35 2d1nA1 THR 119 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.93 2d1nA1 TYR 120 H -0.30 0.60 0.40 -0.55 8.29 8.44 2d1nA1 TYR 120 HA -0.15 0.23 0.87 -0.75 4.56 4.76 2d1nA1 TYR 120 HB2 -0.17 0.12 0.10 -0.04 3.06 3.07 2d1nA1 TYR 120 HB3 -0.48 0.02 -0.24 -0.04 2.98 2.24 2d1nA1 TYR 120 HD2 -0.33 0.00 -0.32 -0.04 7.15 6.46 2d1nA1 TYR 120 HE2 -0.04 -0.00 -0.22 -0.04 6.85 6.55 2d1nA1 ARG 121 H 0.09 0.59 0.36 -0.55 8.46 8.94 2d1nA1 ARG 121 HA -0.08 0.13 0.83 -0.75 4.34 4.47 2d1nA1 ARG 121 HB2 -0.06 -0.03 -0.22 -0.04 1.90 1.54 2d1nA1 ARG 121 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.69 2d1nA1 ARG 121 HG2 -0.00 0.01 -0.40 -0.04 1.67 1.24 2d1nA1 ARG 121 HG3 -0.04 0.31 -0.03 -0.04 1.67 1.87 2d1nA1 ARG 121 HD2 -0.03 -0.10 -0.50 -0.04 3.22 2.54 2d1nA1 ARG 121 HD3 -0.02 0.05 -0.18 -0.04 3.22 3.03 2d1nA1 ILE 122 H 0.05 0.23 0.13 -0.55 8.25 8.11 2d1nA1 ILE 122 HA -0.03 0.09 0.80 -0.75 4.18 4.28 2d1nA1 ILE 122 HB 0.01 0.01 0.15 -0.04 1.89 2.01 2d1nA1 ILE 122 HG12 0.09 0.03 -0.07 -0.04 1.49 1.50 2d1nA1 ILE 122 HG13 0.22 -0.05 -0.02 -0.04 1.21 1.32 2d1nA1 ILE 122 HG23 -0.44 -0.01 -0.11 -0.04 0.93 0.33 2d1nA1 ILE 122 HD13 0.30 -0.00 -0.04 -0.04 0.88 1.09 2d1nA1 VAL 123 H 0.02 0.85 0.40 -0.55 8.24 8.96 2d1nA1 VAL 123 HA 0.06 0.08 0.54 -0.75 4.13 4.05 2d1nA1 VAL 123 HB 0.07 0.04 0.19 -0.04 2.12 2.38 2d1nA1 VAL 123 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.92 2d1nA1 VAL 123 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 2d1nA1 ASN 124 H 0.10 0.24 0.18 -0.55 8.53 8.50 2d1nA1 ASN 124 HA 0.30 0.16 0.60 -0.75 4.76 5.07 2d1nA1 ASN 124 HB2 0.17 -0.01 0.17 -0.04 2.88 3.17 2d1nA1 ASN 124 HB3 0.15 0.13 -0.03 -0.04 2.79 2.99 2d1nA1 ASN 124 HD21 0.16 0.35 0.16 -0.04 7.03 7.65 2d1nA1 ASN 124 HD22 0.13 0.01 0.03 -0.04 7.74 7.88 2d1nA1 TYR 125 H 0.28 0.24 0.17 -0.55 8.29 8.43 2d1nA1 TYR 125 HA -0.07 0.16 0.95 -0.75 4.56 4.85 2d1nA1 TYR 125 HB2 -0.35 0.01 -0.03 -0.04 3.06 2.65 2d1nA1 TYR 125 HB3 -0.50 0.04 0.02 -0.04 2.98 2.50 2d1nA1 TYR 125 HD2 -0.07 -0.08 -0.14 -0.04 7.15 6.82 2d1nA1 TYR 125 HE2 0.14 0.10 -0.07 -0.04 6.85 6.98 2d1nA1 THR 126 H -0.88 0.10 0.13 -0.55 8.28 7.07 2d1nA1 THR 126 HA -0.44 0.23 0.70 -0.75 4.39 4.12 2d1nA1 THR 126 HB -1.43 0.05 0.07 -0.04 4.32 2.97 2d1nA1 THR 126 HG23 -0.31 -0.05 -0.00 -0.04 1.22 0.82 2d1nA1 PRO 127 HA -0.04 0.15 0.54 -0.51 4.44 4.58 2d1nA1 PRO 127 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 2d1nA1 PRO 127 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2d1nA1 PRO 127 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2d1nA1 PRO 127 HG3 0.00 0.07 0.09 -0.04 2.03 2.14 2d1nA1 PRO 127 HD2 -0.07 0.09 0.29 -0.04 3.68 3.94 2d1nA1 PRO 127 HD3 -0.06 0.21 0.20 -0.04 3.65 3.96 2d1nA1 ASP 128 H -0.03 0.03 -0.26 -0.55 8.40 7.59 2d1nA1 ASP 128 HA 0.01 0.07 0.37 -0.75 4.63 4.32 2d1nA1 ASP 128 HB2 0.12 -0.10 0.05 -0.04 2.71 2.75 2d1nA1 ASP 128 HB3 0.06 0.27 0.15 -0.04 2.70 3.14 2d1nA1 MET 129 H -0.05 0.25 -0.34 -0.55 8.47 7.78 2d1nA1 MET 129 HA 0.00 0.19 0.71 -0.75 4.52 4.67 2d1nA1 MET 129 HB2 0.00 -0.12 0.07 -0.04 2.15 2.06 2d1nA1 MET 129 HB3 0.02 0.07 -0.07 -0.04 2.03 2.01 2d1nA1 MET 129 HG2 0.00 -0.06 -0.22 -0.04 2.63 2.31 2d1nA1 MET 129 HG3 -0.05 0.02 -0.16 -0.04 2.56 2.33 2d1nA1 MET 129 HE3 -0.04 -0.02 -0.28 -0.04 2.10 1.71 2d1nA1 THR 130 H 0.01 0.07 0.13 -0.55 8.28 7.95 2d1nA1 THR 130 HA 0.06 0.19 0.49 -0.75 4.39 4.38 2d1nA1 THR 130 HB 0.03 0.12 0.16 -0.04 4.32 4.58 2d1nA1 THR 130 HG23 0.03 -0.06 -0.03 -0.04 1.22 1.12 2d1nA1 HIS 131 H 0.21 0.21 0.19 -0.55 8.41 8.47 2d1nA1 HIS 131 HA 0.15 0.13 0.43 -0.75 4.63 4.59 2d1nA1 HIS 131 HB2 -0.10 -0.03 0.15 -0.04 3.26 3.25 2d1nA1 HIS 131 HB3 -0.21 0.06 0.02 -0.04 3.20 3.03 2d1nA1 HIS 131 HD2 -0.10 -0.03 0.07 -0.04 6.97 6.87 2d1nA1 HIS 131 HE1 -0.42 0.03 -0.02 -0.04 7.75 7.29 2d1nA1 SER 132 H 0.11 0.09 -0.09 -0.55 8.46 8.02 2d1nA1 SER 132 HA 0.12 0.14 0.40 -0.75 4.49 4.39 2d1nA1 SER 132 HB2 0.05 -0.06 0.05 -0.04 3.95 3.95 2d1nA1 SER 132 HB3 0.05 0.08 -0.01 -0.04 3.93 4.01 2d1nA1 GLU 133 H 0.05 0.02 -0.33 -0.55 8.60 7.79 2d1nA1 GLU 133 HA 0.01 0.07 0.34 -0.75 4.29 3.95 2d1nA1 GLU 133 HB2 0.01 0.10 0.10 -0.04 2.09 2.25 2d1nA1 GLU 133 HB3 -0.01 0.01 -0.08 -0.04 1.99 1.87 2d1nA1 GLU 133 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2d1nA1 GLU 133 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2d1nA1 VAL 134 H 0.02 0.53 -0.23 -0.55 8.24 8.01 2d1nA1 VAL 134 HA -0.26 -0.03 0.30 -0.75 4.13 3.38 2d1nA1 VAL 134 HB 0.21 0.13 0.13 -0.04 2.12 2.55 2d1nA1 VAL 134 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.73 2d1nA1 VAL 134 HG23 -0.06 0.06 -0.03 -0.04 0.95 0.87 2d1nA1 GLU 135 H 0.18 0.64 -0.10 -0.55 8.60 8.77 2d1nA1 GLU 135 HA 0.28 0.01 0.35 -0.75 4.29 4.17 2d1nA1 GLU 135 HB2 0.18 0.04 0.18 -0.04 2.09 2.45 2d1nA1 GLU 135 HB3 0.21 -0.02 -0.00 -0.04 1.99 2.14 2d1nA1 GLU 135 HG2 0.35 -0.01 0.02 -0.04 2.34 2.66 2d1nA1 GLU 135 HG3 0.51 0.06 0.07 -0.04 2.34 2.94 2d1nA1 LYS 136 H 0.06 0.72 -0.16 -0.55 8.42 8.48 2d1nA1 LYS 136 HA 0.09 0.02 0.44 -0.75 4.32 4.11 2d1nA1 LYS 136 HB2 0.03 0.19 0.14 -0.04 1.87 2.19 2d1nA1 LYS 136 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.73 2d1nA1 LYS 136 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 2d1nA1 LYS 136 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 2d1nA1 LYS 136 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.64 2d1nA1 LYS 136 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 2d1nA1 LYS 136 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.85 2d1nA1 LYS 136 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 2d1nA1 ALA 137 H -0.07 0.71 -0.03 -0.55 8.40 8.46 2d1nA1 ALA 137 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 2d1nA1 ALA 137 HB3 -0.25 -0.00 0.05 -0.04 1.41 1.16 2d1nA1 PHE 138 H -0.12 0.56 -0.16 -0.55 8.34 8.07 2d1nA1 PHE 138 HA 0.05 0.03 0.36 -0.75 4.62 4.30 2d1nA1 PHE 138 HB2 0.11 0.10 0.06 -0.04 3.15 3.38 2d1nA1 PHE 138 HB3 0.07 0.00 -0.05 -0.04 3.06 3.04 2d1nA1 PHE 138 HD2 -0.08 -0.00 -0.12 -0.04 7.28 7.04 2d1nA1 PHE 138 HE2 -0.62 -0.01 -0.09 -0.04 7.38 6.62 2d1nA1 PHE 138 HZ -1.12 -0.03 -0.10 -0.04 7.32 6.04 2d1nA1 LYS 139 H 0.25 0.45 -0.20 -0.55 8.42 8.37 2d1nA1 LYS 139 HA 0.32 0.02 0.37 -0.75 4.32 4.28 2d1nA1 LYS 139 HB2 0.22 0.14 0.16 -0.04 1.87 2.35 2d1nA1 LYS 139 HB3 0.15 0.03 0.10 -0.04 1.79 2.03 2d1nA1 LYS 139 HG2 0.19 -0.00 -0.02 -0.04 1.46 1.58 2d1nA1 LYS 139 HG3 0.26 -0.02 0.03 -0.04 1.46 1.70 2d1nA1 LYS 139 HD2 0.14 0.00 -0.00 -0.04 1.69 1.78 2d1nA1 LYS 139 HD3 0.15 -0.02 -0.01 -0.04 1.68 1.76 2d1nA1 LYS 139 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 2d1nA1 LYS 139 HE3 0.10 0.02 -0.05 -0.04 2.99 3.02 2d1nA1 LYS 140 H 0.16 0.59 -0.09 -0.55 8.42 8.51 2d1nA1 LYS 140 HA 0.15 0.02 0.43 -0.75 4.32 4.16 2d1nA1 LYS 140 HB2 0.06 0.10 0.17 -0.04 1.87 2.16 2d1nA1 LYS 140 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.68 2d1nA1 LYS 140 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 2d1nA1 LYS 140 HG3 -0.04 0.03 0.04 -0.04 1.46 1.46 2d1nA1 LYS 140 HD2 -0.21 -0.03 -0.00 -0.04 1.69 1.41 2d1nA1 LYS 140 HD3 -0.34 -0.03 -0.02 -0.04 1.68 1.25 2d1nA1 LYS 140 HE2 -1.08 0.04 -0.04 -0.04 2.99 1.87 2d1nA1 LYS 140 HE3 -0.32 0.01 0.00 -0.04 2.99 2.64 2d1nA1 ALA 141 H 0.30 0.54 -0.16 -0.55 8.40 8.53 2d1nA1 ALA 141 HA 0.09 -0.01 0.35 -0.75 4.34 4.01 2d1nA1 ALA 141 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 2d1nA1 PHE 142 H 0.20 0.49 -0.25 -0.55 8.34 8.23 2d1nA1 PHE 142 HA 0.13 0.07 0.39 -0.75 4.62 4.46 2d1nA1 PHE 142 HB2 -0.10 0.12 0.11 -0.04 3.15 3.24 2d1nA1 PHE 142 HB3 -0.29 -0.04 -0.07 -0.04 3.06 2.62 2d1nA1 PHE 142 HD2 -1.25 0.04 -0.10 -0.04 7.28 5.92 2d1nA1 PHE 142 HE2 -1.41 -0.01 -0.13 -0.04 7.38 5.79 2d1nA1 PHE 142 HZ -1.30 0.01 -0.11 -0.04 7.32 5.88 2d1nA1 LYS 143 H 0.29 0.45 -0.13 -0.55 8.42 8.47 2d1nA1 LYS 143 HA 0.28 0.00 0.37 -0.75 4.32 4.22 2d1nA1 LYS 143 HB2 0.19 0.08 0.14 -0.04 1.87 2.23 2d1nA1 LYS 143 HB3 0.16 0.09 0.10 -0.04 1.79 2.11 2d1nA1 LYS 143 HG2 0.13 -0.01 -0.05 -0.04 1.46 1.48 2d1nA1 LYS 143 HG3 0.14 0.00 0.04 -0.04 1.46 1.60 2d1nA1 LYS 143 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 2d1nA1 LYS 143 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 2d1nA1 LYS 143 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 2d1nA1 LYS 143 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2d1nA1 VAL 144 H 0.16 0.45 -0.28 -0.55 8.24 8.01 2d1nA1 VAL 144 HA 0.04 0.01 0.36 -0.75 4.13 3.80 2d1nA1 VAL 144 HB -0.18 -0.11 -0.00 -0.04 2.12 1.80 2d1nA1 VAL 144 HG13 0.29 0.06 -0.02 -0.04 0.97 1.26 2d1nA1 VAL 144 HG23 -0.62 0.12 -0.09 -0.04 0.95 0.32 2d1nA1 TRP 145 H 0.29 0.41 -0.46 -0.55 7.97 7.66 2d1nA1 TRP 145 HA 0.16 0.10 0.70 -0.75 4.62 4.83 2d1nA1 TRP 145 HB2 0.33 0.13 0.10 -0.04 3.23 3.75 2d1nA1 TRP 145 HB3 0.26 -0.01 -0.05 -0.04 3.23 3.39 2d1nA1 TRP 145 HD1 0.10 0.06 0.01 -0.04 7.22 7.35 2d1nA1 TRP 145 HE1 0.03 0.29 0.04 -0.04 10.20 10.53 2d1nA1 TRP 145 HE3 0.14 0.02 -0.03 -0.04 7.59 7.68 2d1nA1 TRP 145 HZ2 -0.00 0.07 -0.05 -0.04 7.44 7.42 2d1nA1 TRP 145 HZ3 0.07 0.05 -0.05 -0.04 7.13 7.16 2d1nA1 TRP 145 HH2 0.03 -0.10 -0.05 -0.04 7.19 7.03 2d1nA1 SER 146 H 0.47 0.39 0.10 -0.55 8.46 8.88 2d1nA1 SER 146 HA 0.21 0.07 0.41 -0.75 4.49 4.43 2d1nA1 SER 146 HB2 0.12 0.21 0.14 -0.04 3.95 4.38 2d1nA1 SER 146 HB3 0.36 -0.10 -0.04 -0.04 3.93 4.11 2d1nA1 ASP 147 H 0.17 0.42 -0.37 -0.55 8.40 8.08 2d1nA1 ASP 147 HA 0.09 0.06 0.43 -0.75 4.63 4.46 2d1nA1 ASP 147 HB2 0.09 0.09 0.07 -0.04 2.71 2.92 2d1nA1 ASP 147 HB3 0.07 -0.10 -0.00 -0.04 2.70 2.62 2d1nA1 VAL 148 H 0.14 0.33 -0.43 -0.55 8.24 7.73 2d1nA1 VAL 148 HA 0.06 0.12 1.02 -0.75 4.13 4.58 2d1nA1 VAL 148 HB 0.06 -0.10 0.20 -0.04 2.12 2.24 2d1nA1 VAL 148 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.81 2d1nA1 VAL 148 HG23 0.13 0.03 -0.01 -0.04 0.95 1.05 2d1nA1 THR 149 H 0.11 0.56 -0.20 -0.55 8.28 8.20 2d1nA1 THR 149 HA 0.10 0.13 0.25 -0.75 4.39 4.11 2d1nA1 THR 149 HB 0.15 0.08 0.05 -0.04 4.32 4.57 2d1nA1 THR 149 HG23 0.23 -0.00 -0.31 -0.04 1.22 1.09 2d1nA1 PRO 150 HA 0.00 0.08 0.59 -0.51 4.44 4.61 2d1nA1 PRO 150 HB2 -0.00 -0.12 0.11 -0.04 2.28 2.22 2d1nA1 PRO 150 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 2d1nA1 PRO 150 HG2 0.04 -0.08 0.01 -0.04 2.03 1.96 2d1nA1 PRO 150 HG3 0.07 0.11 0.12 -0.04 2.03 2.28 2d1nA1 PRO 150 HD2 0.12 0.12 0.03 -0.04 3.68 3.91 2d1nA1 PRO 150 HD3 0.07 0.58 -0.19 -0.04 3.65 4.07 2d1nA1 LEU 151 H -0.03 0.03 -0.41 -0.55 8.37 7.42 2d1nA1 LEU 151 HA -0.29 0.14 0.55 -0.75 4.35 3.99 2d1nA1 LEU 151 HB2 -0.07 0.00 -0.02 -0.04 1.64 1.52 2d1nA1 LEU 151 HB3 -0.49 -0.06 -0.14 -0.04 1.64 0.90 2d1nA1 LEU 151 HG -0.56 -0.00 0.02 -0.04 1.64 1.06 2d1nA1 LEU 151 HD13 -0.57 0.01 0.03 -0.04 0.93 0.36 2d1nA1 LEU 151 HD23 -0.19 0.00 -0.05 -0.04 0.89 0.61 2d1nA1 ASN 152 H -0.46 0.72 0.46 -0.55 8.53 8.71 2d1nA1 ASN 152 HA -0.21 0.14 0.91 -0.75 4.76 4.85 2d1nA1 ASN 152 HB2 -0.20 -0.10 0.10 -0.04 2.88 2.64 2d1nA1 ASN 152 HB3 -0.12 -0.05 0.01 -0.04 2.79 2.58 2d1nA1 ASN 152 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.90 2d1nA1 ASN 152 HD22 -0.11 -0.14 -0.08 -0.04 7.74 7.37 2d1nA1 PHE 153 H -0.02 0.19 0.16 -0.55 8.34 8.12 2d1nA1 PHE 153 HA -0.22 0.40 1.02 -0.75 4.62 5.06 2d1nA1 PHE 153 HB2 -0.14 -0.04 0.02 -0.04 3.15 2.95 2d1nA1 PHE 153 HB3 -0.47 -0.04 -0.10 -0.04 3.06 2.40 2d1nA1 PHE 153 HD2 -0.24 -0.02 -0.19 -0.04 7.28 6.78 2d1nA1 PHE 153 HE2 -0.06 0.03 -0.13 -0.04 7.38 7.18 2d1nA1 PHE 153 HZ -0.03 0.06 -0.12 -0.04 7.32 7.19 2d1nA1 THR 154 H -0.04 0.47 0.33 -0.55 8.28 8.49 2d1nA1 THR 154 HA -0.04 0.11 0.86 -0.75 4.39 4.56 2d1nA1 THR 154 HB -0.09 0.01 0.02 -0.04 4.32 4.22 2d1nA1 THR 154 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.87 2d1nA1 ARG 155 H -0.23 0.13 0.14 -0.55 8.46 7.94 2d1nA1 ARG 155 HA -1.14 0.26 0.78 -0.75 4.34 3.49 2d1nA1 ARG 155 HB2 -0.79 -0.02 0.04 -0.04 1.90 1.09 2d1nA1 ARG 155 HB3 -0.21 -0.04 0.14 -0.04 1.80 1.64 2d1nA1 ARG 155 HG2 -0.10 -0.05 -0.29 -0.04 1.67 1.19 2d1nA1 ARG 155 HG3 -0.31 0.12 0.00 -0.04 1.67 1.45 2d1nA1 ARG 155 HD2 0.12 -0.04 -0.02 -0.04 3.22 3.23 2d1nA1 ARG 155 HD3 0.11 -0.01 -0.03 -0.04 3.22 3.25 2d1nA1 LEU 156 H -0.32 0.75 0.46 -0.55 8.37 8.72 2d1nA1 LEU 156 HA -0.08 0.14 0.99 -0.75 4.35 4.66 2d1nA1 LEU 156 HB2 -0.09 0.00 -0.07 -0.04 1.64 1.44 2d1nA1 LEU 156 HB3 -0.05 0.04 0.03 -0.04 1.64 1.62 2d1nA1 LEU 156 HG -0.14 -0.01 -0.09 -0.04 1.64 1.35 2d1nA1 LEU 156 HD13 -0.06 -0.00 -0.18 -0.04 0.93 0.65 2d1nA1 LEU 156 HD23 -0.08 0.02 -0.16 -0.04 0.89 0.62 2d1nA1 HIS 157 H 0.08 0.12 0.18 -0.55 8.41 8.24 2d1nA1 HIS 157 HA 0.00 0.14 0.65 -0.75 4.63 4.67 2d1nA1 HIS 157 HB2 -0.01 0.00 0.09 -0.04 3.26 3.30 2d1nA1 HIS 157 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.20 2d1nA1 HIS 157 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 2d1nA1 HIS 157 HE1 0.01 -0.02 0.00 -0.04 7.75 7.71 2d1nA1 ASP 158 H 0.04 0.14 0.05 -0.55 8.40 8.08 2d1nA1 ASP 158 HA -0.02 0.20 0.64 -0.75 4.63 4.70 2d1nA1 ASP 158 HB2 0.07 -0.05 -0.07 -0.04 2.71 2.62 2d1nA1 ASP 158 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 2d1nA1 GLY 159 H -0.00 0.10 0.09 -0.55 8.43 8.07 2d1nA1 GLY 159 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2d1nA1 GLY 159 HA3 -0.01 0.13 0.50 -0.51 4.01 4.12 2d1nA1 ILE 160 H -0.02 0.13 0.10 -0.55 8.25 7.91 2d1nA1 ILE 160 HA -0.02 0.14 0.78 -0.75 4.18 4.33 2d1nA1 ILE 160 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 2d1nA1 ILE 160 HG12 -0.02 -0.11 -0.02 -0.04 1.49 1.30 2d1nA1 ILE 160 HG13 -0.03 0.01 -0.00 -0.04 1.21 1.15 2d1nA1 ILE 160 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.76 2d1nA1 ILE 160 HD13 -0.03 0.03 -0.14 -0.04 0.88 0.71 2d1nA1 ALA 161 H -0.02 0.14 -0.02 -0.55 8.40 7.95 2d1nA1 ALA 161 HA -0.06 0.12 0.52 -0.75 4.34 4.16 2d1nA1 ALA 161 HB3 -0.06 0.00 -0.39 -0.04 1.41 0.93 2d1nA1 ASP 162 H -0.11 0.04 0.11 -0.55 8.40 7.89 2d1nA1 ASP 162 HA 0.01 0.06 0.43 -0.75 4.63 4.38 2d1nA1 ASP 162 HB2 -0.37 0.09 0.29 -0.04 2.71 2.67 2d1nA1 ASP 162 HB3 -0.76 0.09 0.06 -0.04 2.70 2.05 2d1nA1 ILE 163 H -0.08 0.44 0.10 -0.55 8.25 8.16 2d1nA1 ILE 163 HA 0.07 0.29 0.74 -0.75 4.18 4.54 2d1nA1 ILE 163 HB -0.07 -0.10 0.12 -0.04 1.89 1.80 2d1nA1 ILE 163 HG12 0.13 0.17 -0.08 -0.04 1.49 1.67 2d1nA1 ILE 163 HG13 -0.19 -0.12 -0.36 -0.04 1.21 0.50 2d1nA1 ILE 163 HG23 -0.02 0.06 -0.19 -0.04 0.93 0.74 2d1nA1 ILE 163 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 2d1nA1 MET 164 H 0.06 0.32 0.01 -0.55 8.47 8.31 2d1nA1 MET 164 HA 0.03 0.05 0.83 -0.75 4.52 4.68 2d1nA1 MET 164 HB2 0.07 0.00 0.12 -0.04 2.15 2.30 2d1nA1 MET 164 HB3 0.05 -0.01 -0.01 -0.04 2.03 2.02 2d1nA1 MET 164 HG2 0.01 0.17 -0.14 -0.04 2.63 2.63 2d1nA1 MET 164 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.48 2d1nA1 MET 164 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 2d1nA1 ILE 165 H 0.02 0.78 0.47 -0.55 8.25 8.97 2d1nA1 ILE 165 HA 0.02 0.30 0.99 -0.75 4.18 4.74 2d1nA1 ILE 165 HB -0.19 -0.09 0.16 -0.04 1.89 1.73 2d1nA1 ILE 165 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.35 2d1nA1 ILE 165 HG13 -0.04 0.05 -0.16 -0.04 1.21 1.01 2d1nA1 ILE 165 HG23 -0.63 -0.01 -0.05 -0.04 0.93 0.20 2d1nA1 ILE 165 HD13 -0.47 -0.02 -0.12 -0.04 0.88 0.23 2d1nA1 SER 166 H 0.03 0.61 0.41 -0.55 8.46 8.97 2d1nA1 SER 166 HA 0.07 0.00 0.60 -0.75 4.49 4.41 2d1nA1 SER 166 HB2 0.07 0.04 0.08 -0.04 3.95 4.10 2d1nA1 SER 166 HB3 0.07 0.07 -0.14 -0.04 3.93 3.89 2d1nA1 PHE 167 H 0.32 0.17 0.14 -0.55 8.34 8.42 2d1nA1 PHE 167 HA 0.07 0.22 1.01 -0.75 4.62 5.16 2d1nA1 PHE 167 HB2 0.03 -0.00 -0.08 -0.04 3.15 3.07 2d1nA1 PHE 167 HB3 0.04 0.01 0.01 -0.04 3.06 3.08 2d1nA1 PHE 167 HD2 -0.09 0.08 -0.20 -0.04 7.28 7.02 2d1nA1 PHE 167 HE2 -0.64 0.05 -0.02 -0.04 7.38 6.73 2d1nA1 PHE 167 HZ -0.46 -0.02 -0.04 -0.04 7.32 6.77 2d1nA1 GLY 168 H 0.15 0.60 0.39 -0.55 8.43 9.03 2d1nA1 GLY 168 HA2 0.15 0.13 0.56 -0.51 4.01 4.34 2d1nA1 GLY 168 HA3 0.10 0.08 0.23 -0.51 4.01 3.91 2d1nA1 ILE 169 H 0.20 0.35 0.08 -0.55 8.25 8.32 2d1nA1 ILE 169 HA 0.21 0.08 0.87 -0.75 4.18 4.59 2d1nA1 ILE 169 HB 0.11 -0.01 0.00 -0.04 1.89 1.95 2d1nA1 ILE 169 HG12 0.12 0.02 -0.32 -0.04 1.49 1.27 2d1nA1 ILE 169 HG13 0.09 0.03 -0.07 -0.04 1.21 1.21 2d1nA1 ILE 169 HG23 0.10 -0.01 -0.28 -0.04 0.93 0.70 2d1nA1 ILE 169 HD13 0.12 0.00 0.05 -0.04 0.88 1.01 2d1nA1 LYS 170 H 0.29 0.04 0.02 -0.55 8.42 8.22 2d1nA1 LYS 170 HA 0.19 0.33 0.33 -0.75 4.32 4.42 2d1nA1 LYS 170 HB2 0.12 0.19 0.04 -0.04 1.87 2.18 2d1nA1 LYS 170 HB3 0.08 0.03 0.19 -0.04 1.79 2.04 2d1nA1 LYS 170 HG2 0.11 -0.10 -0.20 -0.04 1.46 1.22 2d1nA1 LYS 170 HG3 0.07 0.04 -0.04 -0.04 1.46 1.49 2d1nA1 LYS 170 HD2 0.07 0.13 0.03 -0.04 1.69 1.88 2d1nA1 LYS 170 HD3 0.11 -0.18 -0.03 -0.04 1.68 1.53 2d1nA1 LYS 170 HE2 0.05 0.03 -0.02 -0.04 2.99 3.00 2d1nA1 LYS 170 HE3 0.05 0.04 -0.08 -0.04 2.99 2.97 2d1nA1 GLU 171 H 0.09 0.14 0.22 -0.55 8.60 8.49 2d1nA1 GLU 171 HA -0.05 0.01 0.61 -0.75 4.29 4.09 2d1nA1 GLU 171 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 2d1nA1 GLU 171 HB3 0.02 0.03 0.13 -0.04 1.99 2.14 2d1nA1 GLU 171 HG2 -0.06 0.04 0.05 -0.04 2.34 2.33 2d1nA1 GLU 171 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2d1nA1 HIS 172 H -0.45 0.08 0.13 -0.55 8.41 7.63 2d1nA1 HIS 172 HA 0.05 0.28 0.96 -0.75 4.63 5.16 2d1nA1 HIS 172 HB2 -0.01 0.04 0.04 -0.04 3.26 3.30 2d1nA1 HIS 172 HB3 0.10 -0.06 -0.16 -0.04 3.20 3.04 2d1nA1 HIS 172 HD2 -0.39 0.03 -0.24 -0.04 6.97 6.32 2d1nA1 HIS 172 HE1 -0.81 0.22 -0.10 -0.04 7.75 7.01 2d1nA1 GLY 173 H -0.16 0.06 0.02 -0.55 8.43 7.80 2d1nA1 GLY 173 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 2d1nA1 GLY 173 HA3 0.05 0.27 0.91 -0.51 4.01 4.73 2d1nA1 ASP 174 H -0.32 -0.02 -0.03 -0.55 8.40 7.48 2d1nA1 ASP 174 HA -0.09 0.29 0.85 -0.75 4.63 4.93 2d1nA1 ASP 174 HB2 -0.46 -0.09 0.12 -0.04 2.71 2.24 2d1nA1 ASP 174 HB3 -0.26 0.11 -0.05 -0.04 2.70 2.45 2d1nA1 PHE 175 H -0.50 0.20 0.06 -0.55 8.34 7.56 2d1nA1 PHE 175 HA -0.06 0.17 0.67 -0.75 4.62 4.64 2d1nA1 PHE 175 HB2 -0.02 0.03 0.18 -0.04 3.15 3.29 2d1nA1 PHE 175 HB3 -0.03 0.00 0.06 -0.04 3.06 3.05 2d1nA1 PHE 175 HD2 0.01 0.00 -0.09 -0.04 7.28 7.17 2d1nA1 PHE 175 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.31 2d1nA1 PHE 175 HZ 0.02 0.05 -0.04 -0.04 7.32 7.30 2d1nA1 TYR 176 H -0.33 -0.04 -0.57 -0.55 8.29 6.81 2d1nA1 TYR 176 HA -0.21 0.27 0.86 -0.75 4.56 4.72 2d1nA1 TYR 176 HB2 -0.85 -0.07 -0.14 -0.04 3.06 1.95 2d1nA1 TYR 176 HB3 -1.02 -0.03 0.07 -0.04 2.98 1.97 2d1nA1 TYR 176 HD2 -0.55 -0.02 -0.09 -0.04 7.15 6.45 2d1nA1 TYR 176 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.63 2d1nA1 PRO 177 HA -0.16 0.09 0.37 -0.51 4.44 4.23 2d1nA1 PRO 177 HB2 -0.03 0.06 -0.24 -0.04 2.28 2.02 2d1nA1 PRO 177 HB3 -0.09 -0.11 -0.07 -0.04 2.02 1.71 2d1nA1 PRO 177 HG2 -0.15 0.06 -0.08 -0.04 2.03 1.82 2d1nA1 PRO 177 HG3 -0.08 0.02 -0.05 -0.04 2.03 1.87 2d1nA1 PRO 177 HD2 -0.21 0.25 -0.11 -0.04 3.68 3.56 2d1nA1 PRO 177 HD3 -0.13 0.08 -0.30 -0.04 3.65 3.26 2d1nA1 PHE 178 H 0.17 0.52 0.16 -0.55 8.34 8.63 2d1nA1 PHE 178 HA 0.05 0.20 0.56 -0.75 4.62 4.67 2d1nA1 PHE 178 HB2 0.11 -0.27 0.09 -0.04 3.15 3.04 2d1nA1 PHE 178 HB3 0.07 0.02 0.08 -0.04 3.06 3.19 2d1nA1 PHE 178 HD2 0.05 -0.03 -0.30 -0.04 7.28 6.96 2d1nA1 PHE 178 HE2 -0.16 -0.04 -0.36 -0.04 7.38 6.78 2d1nA1 PHE 178 HZ -0.12 0.03 -0.59 -0.04 7.32 6.61 2d1nA1 ASP 179 H 0.23 0.26 0.09 -0.55 8.40 8.43 2d1nA1 ASP 179 HA 0.07 0.15 0.85 -0.75 4.63 4.95 2d1nA1 ASP 179 HB2 0.03 0.02 0.18 -0.04 2.71 2.90 2d1nA1 ASP 179 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 2d1nA1 GLY 180 H 0.11 -0.10 -0.16 -0.55 8.43 7.74 2d1nA1 GLY 180 HA2 0.04 -0.10 0.30 -0.51 4.01 3.75 2d1nA1 GLY 180 HA3 0.03 0.10 0.39 -0.51 4.01 4.02 2d1nA1 PRO 181 HA -0.05 -0.01 0.31 -0.51 4.44 4.18 2d1nA1 PRO 181 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2d1nA1 PRO 181 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 2d1nA1 PRO 181 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2d1nA1 PRO 181 HG3 -0.02 0.19 0.15 -0.04 2.03 2.32 2d1nA1 PRO 181 HD2 0.01 0.12 0.21 -0.04 3.68 3.97 2d1nA1 PRO 181 HD3 0.01 0.01 0.23 -0.04 3.65 3.85 2d1nA1 SER 182 H -0.05 -0.02 0.10 -0.55 8.46 7.94 2d1nA1 SER 182 HA -0.03 -0.03 0.28 -0.75 4.49 3.96 2d1nA1 SER 182 HB2 0.02 -0.08 -0.11 -0.04 3.95 3.74 2d1nA1 SER 182 HB3 0.00 0.26 0.02 -0.04 3.93 4.17 2d1nA1 GLY 183 H 0.00 0.03 0.11 -0.55 8.43 8.02 2d1nA1 GLY 183 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2d1nA1 GLY 183 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 2d1nA1 LEU 184 H 0.05 0.09 0.18 -0.55 8.37 8.15 2d1nA1 LEU 184 HA 0.09 0.02 0.46 -0.75 4.35 4.17 2d1nA1 LEU 184 HB2 0.21 -0.09 0.15 -0.04 1.64 1.87 2d1nA1 LEU 184 HB3 0.33 0.01 -0.07 -0.04 1.64 1.87 2d1nA1 LEU 184 HG 0.07 -0.04 0.07 -0.04 1.64 1.71 2d1nA1 LEU 184 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 2d1nA1 LEU 184 HD23 0.19 0.02 0.02 -0.04 0.89 1.07 2d1nA1 LEU 185 H 0.06 0.10 0.23 -0.55 8.37 8.21 2d1nA1 LEU 185 HA -0.15 0.18 0.86 -0.75 4.35 4.49 2d1nA1 LEU 185 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 2d1nA1 LEU 185 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.43 2d1nA1 LEU 185 HG -0.25 0.19 -0.06 -0.04 1.64 1.47 2d1nA1 LEU 185 HD13 -0.52 -0.02 -0.04 -0.04 0.93 0.31 2d1nA1 LEU 185 HD23 -1.02 0.01 -0.17 -0.04 0.89 -0.32 2d1nA1 ALA 186 H 0.17 0.25 0.24 -0.55 8.40 8.50 2d1nA1 ALA 186 HA 0.18 0.10 0.56 -0.75 4.34 4.44 2d1nA1 ALA 186 HB3 -0.20 0.03 -0.04 -0.04 1.41 1.16 2d1nA1 HIS 187 H -0.20 0.60 0.31 -0.55 8.41 8.58 2d1nA1 HIS 187 HA -0.08 0.08 0.54 -0.75 4.63 4.42 2d1nA1 HIS 187 HB2 -0.38 0.06 0.09 -0.04 3.26 2.99 2d1nA1 HIS 187 HB3 0.02 0.03 -0.21 -0.04 3.20 2.99 2d1nA1 HIS 187 HD2 -0.17 -0.06 -0.20 -0.04 6.97 6.50 2d1nA1 HIS 187 HE1 -0.48 -0.07 -0.15 -0.04 7.75 7.01 2d1nA1 ALA 188 H -0.15 0.23 0.17 -0.55 8.40 8.11 2d1nA1 ALA 188 HA -0.32 0.29 1.04 -0.75 4.34 4.59 2d1nA1 ALA 188 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 2d1nA1 PHE 189 H 0.14 0.58 0.12 -0.55 8.34 8.62 2d1nA1 PHE 189 HA -0.20 0.12 0.80 -0.75 4.62 4.60 2d1nA1 PHE 189 HB2 -0.06 0.22 0.07 -0.04 3.15 3.34 2d1nA1 PHE 189 HB3 -0.11 0.03 -0.10 -0.04 3.06 2.84 2d1nA1 PHE 189 HD2 -0.18 0.11 -0.03 -0.04 7.28 7.14 2d1nA1 PHE 189 HE2 -0.46 -0.05 -0.10 -0.04 7.38 6.73 2d1nA1 PHE 189 HZ -0.61 -0.16 -0.08 -0.04 7.32 6.43 2d1nA1 PRO 190 HA -0.27 0.37 0.41 -0.51 4.44 4.44 2d1nA1 PRO 190 HB2 -0.62 0.09 0.03 -0.04 2.28 1.74 2d1nA1 PRO 190 HB3 -1.81 -0.01 0.07 -0.04 2.02 0.23 2d1nA1 PRO 190 HG2 -0.29 0.05 -0.05 -0.04 2.03 1.71 2d1nA1 PRO 190 HG3 -0.53 -0.03 0.04 -0.04 2.03 1.47 2d1nA1 PRO 190 HD2 -0.06 -0.01 0.17 -0.04 3.68 3.74 2d1nA1 PRO 190 HD3 -0.43 0.13 0.15 -0.04 3.65 3.46 2d1nA1 PRO 191 HA -0.85 0.06 0.31 -0.51 4.44 3.45 2d1nA1 PRO 191 HB2 -0.66 -0.04 -0.30 -0.04 2.28 1.23 2d1nA1 PRO 191 HB3 -2.22 -0.04 -0.21 -0.04 2.02 -0.49 2d1nA1 PRO 191 HG2 -0.12 0.15 -0.40 -0.04 2.03 1.61 2d1nA1 PRO 191 HG3 -0.02 0.38 -0.18 -0.04 2.03 2.16 2d1nA1 PRO 191 HD2 -0.24 0.04 -0.06 -0.04 3.68 3.37 2d1nA1 PRO 191 HD3 -0.10 0.21 0.04 -0.04 3.65 3.76 2d1nA1 GLY 192 H -1.31 0.28 0.13 -0.55 8.43 6.99 2d1nA1 GLY 192 HA2 -0.36 -0.02 0.29 -0.51 4.01 3.41 2d1nA1 GLY 192 HA3 -0.26 0.14 0.64 -0.51 4.01 4.02 2d1nA1 PRO 193 HA 0.04 0.17 0.57 -0.51 4.44 4.71 2d1nA1 PRO 193 HB2 -0.02 -0.03 0.09 -0.04 2.28 2.28 2d1nA1 PRO 193 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2d1nA1 PRO 193 HG2 -0.05 -0.00 0.00 -0.04 2.03 1.94 2d1nA1 PRO 193 HG3 -0.04 0.03 0.07 -0.04 2.03 2.04 2d1nA1 PRO 193 HD2 -0.11 0.14 0.24 -0.04 3.68 3.91 2d1nA1 PRO 193 HD3 -0.08 0.13 0.14 -0.04 3.65 3.80 2d1nA1 ASN 194 H -0.03 0.09 0.14 -0.55 8.53 8.19 2d1nA1 ASN 194 HA -0.14 0.01 0.37 -0.75 4.76 4.25 2d1nA1 ASN 194 HB2 -0.07 0.19 -0.26 -0.04 2.88 2.70 2d1nA1 ASN 194 HB3 -0.18 -0.20 0.27 -0.04 2.79 2.64 2d1nA1 ASN 194 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 2d1nA1 ASN 194 HD22 -0.18 0.00 0.03 -0.04 7.74 7.55 2d1nA1 TYR 195 H -0.12 0.07 0.20 -0.55 8.29 7.89 2d1nA1 TYR 195 HA -0.29 0.05 0.42 -0.75 4.56 3.98 2d1nA1 TYR 195 HB2 -0.68 0.01 0.08 -0.04 3.06 2.43 2d1nA1 TYR 195 HB3 -2.04 -0.00 0.03 -0.04 2.98 0.92 2d1nA1 TYR 195 HD2 -0.28 0.03 0.01 -0.04 7.15 6.86 2d1nA1 TYR 195 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 2d1nA1 GLY 196 H -0.07 0.38 -0.54 -0.55 8.43 7.66 2d1nA1 GLY 196 HA2 -0.01 0.15 0.18 -0.51 4.01 3.81 2d1nA1 GLY 196 HA3 -0.08 0.03 -0.01 -0.51 4.01 3.45 2d1nA1 GLY 197 H 0.13 0.46 -0.20 -0.55 8.43 8.27 2d1nA1 GLY 197 HA2 0.30 0.05 0.38 -0.51 4.01 4.23 2d1nA1 GLY 197 HA3 0.52 0.05 0.41 -0.51 4.01 4.47 2d1nA1 ASP 198 H 0.16 0.63 -0.51 -0.55 8.40 8.13 2d1nA1 ASP 198 HA 0.09 -0.04 0.48 -0.75 4.63 4.41 2d1nA1 ASP 198 HB2 0.15 0.04 0.17 -0.04 2.71 3.02 2d1nA1 ASP 198 HB3 0.10 -0.04 0.04 -0.04 2.70 2.76 2d1nA1 ALA 199 H 0.05 0.36 0.24 -0.55 8.40 8.51 2d1nA1 ALA 199 HA -0.22 0.17 1.01 -0.75 4.34 4.54 2d1nA1 ALA 199 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 2d1nA1 HIS 200 H -0.47 0.71 0.30 -0.55 8.41 8.41 2d1nA1 HIS 200 HA -0.22 0.27 1.00 -0.75 4.63 4.93 2d1nA1 HIS 200 HB2 -0.80 0.10 0.13 -0.04 3.26 2.66 2d1nA1 HIS 200 HB3 -0.19 -0.06 -0.10 -0.04 3.20 2.80 2d1nA1 HIS 200 HD2 -0.01 0.18 -0.47 -0.04 6.97 6.62 2d1nA1 HIS 200 HE1 0.32 -0.07 -0.18 -0.04 7.75 7.78 2d1nA1 PHE 201 H -0.11 0.62 0.42 -0.55 8.34 8.72 2d1nA1 PHE 201 HA -0.13 0.22 1.12 -0.75 4.62 5.07 2d1nA1 PHE 201 HB2 -1.14 -0.06 0.06 -0.04 3.15 1.97 2d1nA1 PHE 201 HB3 -0.93 0.02 -0.06 -0.04 3.06 2.04 2d1nA1 PHE 201 HD2 -0.74 0.07 -0.11 -0.04 7.28 6.46 2d1nA1 PHE 201 HE2 -0.32 0.01 -0.23 -0.04 7.38 6.79 2d1nA1 PHE 201 HZ -0.41 0.02 -0.10 -0.04 7.32 6.79 2d1nA1 ASP 202 H -0.09 0.73 0.26 -0.55 8.40 8.75 2d1nA1 ASP 202 HA -1.01 0.18 0.59 -0.75 4.63 3.63 2d1nA1 ASP 202 HB2 -1.06 0.06 -0.05 -0.04 2.71 1.61 2d1nA1 ASP 202 HB3 -0.21 0.02 0.25 -0.04 2.70 2.71 2d1nA1 ASP 203 H 0.09 0.61 0.39 -0.55 8.40 8.95 2d1nA1 ASP 203 HA 0.58 0.09 0.49 -0.75 4.63 5.04 2d1nA1 ASP 203 HB2 0.26 -0.02 0.06 -0.04 2.71 2.97 2d1nA1 ASP 203 HB3 0.14 0.00 -0.04 -0.04 2.70 2.76 2d1nA1 ASP 204 H 0.00 0.05 -0.67 -0.55 8.40 7.23 2d1nA1 ASP 204 HA 0.02 0.12 0.61 -0.75 4.63 4.63 2d1nA1 ASP 204 HB2 -0.02 -0.00 -0.08 -0.04 2.71 2.57 2d1nA1 ASP 204 HB3 -0.01 0.00 -0.30 -0.04 2.70 2.35 2d1nA1 GLU 205 H -0.05 0.36 -0.18 -0.55 8.60 8.19 2d1nA1 GLU 205 HA -0.18 0.05 0.67 -0.75 4.29 4.08 2d1nA1 GLU 205 HB2 -1.16 0.03 -0.08 -0.04 2.09 0.84 2d1nA1 GLU 205 HB3 -0.56 -0.08 0.04 -0.04 1.99 1.36 2d1nA1 GLU 205 HG2 -0.22 0.06 0.09 -0.04 2.34 2.23 2d1nA1 GLU 205 HG3 -0.60 -0.01 0.06 -0.04 2.34 1.75 2d1nA1 THR 206 H -0.23 0.13 0.10 -0.55 8.28 7.73 2d1nA1 THR 206 HA -0.12 0.17 0.77 -0.75 4.39 4.46 2d1nA1 THR 206 HB -0.15 -0.10 0.19 -0.04 4.32 4.22 2d1nA1 THR 206 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 2d1nA1 TRP 207 H 0.07 0.16 0.10 -0.55 7.97 7.76 2d1nA1 TRP 207 HA 0.04 0.31 0.82 -0.75 4.62 5.04 2d1nA1 TRP 207 HB2 -0.01 -0.10 0.04 -0.04 3.23 3.12 2d1nA1 TRP 207 HB3 0.01 -0.03 0.05 -0.04 3.23 3.22 2d1nA1 TRP 207 HD1 0.05 -0.04 -0.01 -0.04 7.22 7.19 2d1nA1 TRP 207 HE1 0.12 0.24 -0.32 -0.04 10.20 10.20 2d1nA1 TRP 207 HE3 0.02 0.02 -0.14 -0.04 7.59 7.46 2d1nA1 TRP 207 HZ2 -0.03 0.11 0.08 -0.04 7.44 7.55 2d1nA1 TRP 207 HZ3 0.03 -0.01 -0.25 -0.04 7.13 6.86 2d1nA1 TRP 207 HH2 0.02 0.02 -0.13 -0.04 7.19 7.06 2d1nA1 THR 208 H 0.22 0.49 0.31 -0.55 8.28 8.75 2d1nA1 THR 208 HA 0.07 0.20 0.60 -0.75 4.39 4.51 2d1nA1 THR 208 HB 0.01 -0.13 0.08 -0.04 4.32 4.24 2d1nA1 THR 208 HG23 -0.03 0.03 -0.47 -0.04 1.22 0.72 2d1nA1 SER 209 H 0.03 0.19 0.08 -0.55 8.46 8.22 2d1nA1 SER 209 HA 0.09 0.12 0.89 -0.75 4.49 4.84 2d1nA1 SER 209 HB2 0.02 0.06 0.22 -0.04 3.95 4.21 2d1nA1 SER 209 HB3 0.02 -0.00 0.02 -0.04 3.93 3.93 2d1nA1 SER 210 H 0.04 0.13 -0.18 -0.55 8.46 7.90 2d1nA1 SER 210 HA 0.06 0.26 0.75 -0.75 4.49 4.81 2d1nA1 SER 210 HB2 -0.05 -0.02 0.17 -0.04 3.95 4.01 2d1nA1 SER 210 HB3 -0.01 0.07 -0.10 -0.04 3.93 3.85 2d1nA1 SER 211 H -0.22 0.17 0.09 -0.55 8.46 7.95 2d1nA1 SER 211 HA -1.51 0.12 0.42 -0.75 4.49 2.76 2d1nA1 SER 211 HB2 -0.63 0.05 0.12 -0.04 3.95 3.44 2d1nA1 SER 211 HB3 -0.80 -0.01 0.05 -0.04 3.93 3.13 2d1nA1 LYS 212 H -0.17 -0.12 -0.62 -0.55 8.42 6.96 2d1nA1 LYS 212 HA -0.17 0.19 0.65 -0.75 4.32 4.24 2d1nA1 LYS 212 HB2 -0.09 -0.08 -0.08 -0.04 1.87 1.58 2d1nA1 LYS 212 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.67 2d1nA1 LYS 212 HG2 -0.11 -0.12 -0.10 -0.04 1.46 1.09 2d1nA1 LYS 212 HG3 -0.07 0.04 -0.04 -0.04 1.46 1.35 2d1nA1 LYS 212 HD2 -0.09 0.03 -0.01 -0.04 1.69 1.58 2d1nA1 LYS 212 HD3 -0.13 0.09 -0.02 -0.04 1.68 1.58 2d1nA1 LYS 212 HE2 -0.11 -0.08 -0.18 -0.04 2.99 2.58 2d1nA1 LYS 212 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.83 2d1nA1 GLY 213 H -0.19 0.08 0.08 -0.55 8.43 7.86 2d1nA1 GLY 213 HA2 -0.36 -0.01 0.35 -0.51 4.01 3.48 2d1nA1 GLY 213 HA3 -0.22 0.13 0.35 -0.51 4.01 3.76 2d1nA1 TYR 214 H -0.19 0.54 0.33 -0.55 8.29 8.41 2d1nA1 TYR 214 HA -0.30 0.15 0.90 -0.75 4.56 4.55 2d1nA1 TYR 214 HB2 -1.00 -0.01 0.02 -0.04 3.06 2.03 2d1nA1 TYR 214 HB3 -0.58 0.01 -0.10 -0.04 2.98 2.27 2d1nA1 TYR 214 HD2 -1.22 -0.06 -0.04 -0.04 7.15 5.79 2d1nA1 TYR 214 HE2 -0.36 -0.03 -0.02 -0.04 6.85 6.40 2d1nA1 ASN 215 H 0.41 0.18 0.06 -0.55 8.53 8.63 2d1nA1 ASN 215 HA 0.25 0.18 0.57 -0.75 4.76 5.00 2d1nA1 ASN 215 HB2 0.43 0.18 0.08 -0.04 2.88 3.52 2d1nA1 ASN 215 HB3 0.40 -0.04 0.18 -0.04 2.79 3.28 2d1nA1 ASN 215 HD21 0.23 0.01 -0.12 -0.04 7.03 7.11 2d1nA1 ASN 215 HD22 0.27 0.25 -0.15 -0.04 7.74 8.07 2d1nA1 LEU 216 H 0.27 0.47 0.40 -0.55 8.37 8.97 2d1nA1 LEU 216 HA 0.15 0.08 0.33 -0.75 4.35 4.16 2d1nA1 LEU 216 HB2 0.08 0.01 0.13 -0.04 1.64 1.82 2d1nA1 LEU 216 HB3 -0.09 -0.04 0.11 -0.04 1.64 1.58 2d1nA1 LEU 216 HG -0.73 0.02 -0.25 -0.04 1.64 0.64 2d1nA1 LEU 216 HD13 -1.17 0.00 -0.03 -0.04 0.93 -0.31 2d1nA1 LEU 216 HD23 -0.63 0.00 -0.05 -0.04 0.89 0.17 2d1nA1 PHE 217 H 0.15 0.11 -0.06 -0.55 8.34 7.98 2d1nA1 PHE 217 HA -0.15 0.12 0.32 -0.75 4.62 4.15 2d1nA1 PHE 217 HB2 -0.08 -0.00 0.12 -0.04 3.15 3.15 2d1nA1 PHE 217 HB3 -0.04 -0.07 0.09 -0.04 3.06 3.00 2d1nA1 PHE 217 HD2 -0.10 0.03 -0.02 -0.04 7.28 7.15 2d1nA1 PHE 217 HE2 -0.21 0.06 -0.28 -0.04 7.38 6.92 2d1nA1 PHE 217 HZ 0.03 0.10 -0.10 -0.04 7.32 7.30 2d1nA1 LEU 218 H 0.01 0.06 -0.20 -0.55 8.37 7.69 2d1nA1 LEU 218 HA -0.84 0.10 0.42 -0.75 4.35 3.28 2d1nA1 LEU 218 HB2 0.08 0.01 0.13 -0.04 1.64 1.82 2d1nA1 LEU 218 HB3 -0.21 0.10 0.04 -0.04 1.64 1.53 2d1nA1 LEU 218 HG 0.06 -0.10 0.06 -0.04 1.64 1.61 2d1nA1 LEU 218 HD13 -0.12 0.05 0.12 -0.04 0.93 0.94 2d1nA1 LEU 218 HD23 -0.69 0.03 0.01 -0.04 0.89 0.21 2d1nA1 VAL 219 H 0.15 0.49 -0.11 -0.55 8.24 8.22 2d1nA1 VAL 219 HA 0.13 0.08 0.34 -0.75 4.13 3.92 2d1nA1 VAL 219 HB 0.34 0.04 0.01 -0.04 2.12 2.47 2d1nA1 VAL 219 HG13 0.35 -0.00 -0.20 -0.04 0.97 1.07 2d1nA1 VAL 219 HG23 0.43 0.04 -0.06 -0.04 0.95 1.32 2d1nA1 ALA 220 H -0.11 0.66 -0.18 -0.55 8.40 8.23 2d1nA1 ALA 220 HA -0.08 -0.00 0.40 -0.75 4.34 3.90 2d1nA1 ALA 220 HB3 -0.41 0.00 -0.01 -0.04 1.41 0.95 2d1nA1 ALA 221 H -0.36 0.52 -0.20 -0.55 8.40 7.81 2d1nA1 ALA 221 HA -0.01 0.07 0.38 -0.75 4.34 4.02 2d1nA1 ALA 221 HB3 -0.41 0.02 0.10 -0.04 1.41 1.08 2d1nA1 HIS 222 H 0.04 0.41 -0.28 -0.55 8.41 8.03 2d1nA1 HIS 222 HA 0.17 0.02 0.31 -0.75 4.63 4.37 2d1nA1 HIS 222 HB2 0.04 0.04 0.09 -0.04 3.26 3.39 2d1nA1 HIS 222 HB3 0.03 0.12 0.16 -0.04 3.20 3.47 2d1nA1 HIS 222 HD2 0.10 -0.04 -0.33 -0.04 6.97 6.65 2d1nA1 HIS 222 HE1 0.05 -0.01 -0.50 -0.04 7.75 7.25 2d1nA1 GLU 223 H 0.05 0.51 -0.12 -0.55 8.60 8.50 2d1nA1 GLU 223 HA 0.10 0.01 0.32 -0.75 4.29 3.98 2d1nA1 GLU 223 HB2 -0.22 0.04 0.13 -0.04 2.09 2.00 2d1nA1 GLU 223 HB3 -0.12 -0.04 -0.11 -0.04 1.99 1.68 2d1nA1 GLU 223 HG2 0.08 0.24 -0.06 -0.04 2.34 2.57 2d1nA1 GLU 223 HG3 -0.41 -0.08 -0.17 -0.04 2.34 1.65 2d1nA1 PHE 224 H -0.26 0.73 -0.17 -0.55 8.34 8.09 2d1nA1 PHE 224 HA -0.13 0.01 0.33 -0.75 4.62 4.07 2d1nA1 PHE 224 HB2 -0.03 0.15 -0.02 -0.04 3.15 3.21 2d1nA1 PHE 224 HB3 -0.35 -0.03 -0.05 -0.04 3.06 2.59 2d1nA1 PHE 224 HD2 -0.51 -0.01 -0.27 -0.04 7.28 6.45 2d1nA1 PHE 224 HE2 -0.49 -0.01 -0.06 -0.04 7.38 6.78 2d1nA1 PHE 224 HZ -0.73 -0.10 -0.08 -0.04 7.32 6.37 2d1nA1 GLY 225 H -0.00 0.36 -0.62 -0.55 8.43 7.63 2d1nA1 GLY 225 HA2 -1.38 0.02 0.41 -0.51 4.01 2.55 2d1nA1 GLY 225 HA3 -0.38 0.06 0.24 -0.51 4.01 3.42 2d1nA1 HIS 226 H -0.13 0.43 -0.24 -0.55 8.41 7.93 2d1nA1 HIS 226 HA 0.16 0.38 0.58 -0.75 4.63 5.00 2d1nA1 HIS 226 HB2 0.01 0.12 0.10 -0.04 3.26 3.45 2d1nA1 HIS 226 HB3 0.07 -0.04 -0.17 -0.04 3.20 3.02 2d1nA1 HIS 226 HD2 0.04 -0.13 -0.02 -0.04 6.97 6.81 2d1nA1 HIS 226 HE1 -0.34 -0.13 -0.24 -0.04 7.75 7.00 2d1nA1 SER 227 H 0.13 0.31 -0.10 -0.55 8.46 8.26 2d1nA1 SER 227 HA 0.17 0.24 0.35 -0.75 4.49 4.51 2d1nA1 SER 227 HB2 0.15 0.03 0.02 -0.04 3.95 4.11 2d1nA1 SER 227 HB3 0.25 -0.04 0.14 -0.04 3.93 4.24 2d1nA1 LEU 228 H 0.02 0.20 -0.81 -0.55 8.37 7.23 2d1nA1 LEU 228 HA 0.49 0.07 0.75 -0.75 4.35 4.91 2d1nA1 LEU 228 HB2 -0.33 0.12 0.13 -0.04 1.64 1.52 2d1nA1 LEU 228 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 2d1nA1 LEU 228 HG 0.08 -0.04 0.01 -0.04 1.64 1.65 2d1nA1 LEU 228 HD13 0.23 -0.00 -0.14 -0.04 0.93 0.98 2d1nA1 LEU 228 HD23 -0.29 -0.00 -0.11 -0.04 0.89 0.45 2d1nA1 GLY 229 H 0.20 0.38 -0.15 -0.55 8.43 8.31 2d1nA1 GLY 229 HA2 0.25 -0.05 0.31 -0.51 4.01 4.01 2d1nA1 GLY 229 HA3 0.16 0.28 1.05 -0.51 4.01 4.99 2d1nA1 LEU 230 H 0.14 0.53 0.28 -0.55 8.37 8.78 2d1nA1 LEU 230 HA -0.01 0.18 1.12 -0.75 4.35 4.88 2d1nA1 LEU 230 HB2 -0.10 0.08 0.05 -0.04 1.64 1.63 2d1nA1 LEU 230 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2d1nA1 LEU 230 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 2d1nA1 LEU 230 HD13 0.11 -0.05 -0.07 -0.04 0.93 0.87 2d1nA1 LEU 230 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 2d1nA1 ASP 231 H -0.29 0.67 0.19 -0.55 8.40 8.43 2d1nA1 ASP 231 HA -0.60 0.10 0.60 -0.75 4.63 3.98 2d1nA1 ASP 231 HB2 -0.96 -0.02 -0.36 -0.04 2.71 1.33 2d1nA1 ASP 231 HB3 -0.30 0.05 -0.18 -0.04 2.70 2.22 2d1nA1 HIS 232 H -0.10 0.04 0.09 -0.55 8.41 7.89 2d1nA1 HIS 232 HA 0.06 0.25 0.58 -0.75 4.63 4.77 2d1nA1 HIS 232 HB2 -0.01 -0.10 0.11 -0.04 3.26 3.23 2d1nA1 HIS 232 HB3 -0.02 0.08 0.03 -0.04 3.20 3.25 2d1nA1 HIS 232 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 2d1nA1 HIS 232 HE1 0.67 -0.02 -0.09 -0.04 7.75 8.26 2d1nA1 SER 233 H 0.17 0.66 0.10 -0.55 8.46 8.84 2d1nA1 SER 233 HA 0.11 0.16 0.65 -0.75 4.49 4.66 2d1nA1 SER 233 HB2 0.18 0.05 -0.04 -0.04 3.95 4.10 2d1nA1 SER 233 HB3 0.23 -0.01 -0.24 -0.04 3.93 3.87 2d1nA1 LYS 234 H 0.11 0.21 0.08 -0.55 8.42 8.27 2d1nA1 LYS 234 HA 0.20 0.21 0.70 -0.75 4.32 4.68 2d1nA1 LYS 234 HB2 0.11 -0.02 0.12 -0.04 1.87 2.03 2d1nA1 LYS 234 HB3 0.07 0.04 0.01 -0.04 1.79 1.87 2d1nA1 LYS 234 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.39 2d1nA1 LYS 234 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 2d1nA1 LYS 234 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2d1nA1 LYS 234 HD3 0.05 -0.12 0.03 -0.04 1.68 1.60 2d1nA1 LYS 234 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.86 2d1nA1 LYS 234 HE3 -0.06 0.20 -0.08 -0.04 2.99 3.02 2d1nA1 ASP 235 H 0.21 0.03 -0.23 -0.55 8.40 7.86 2d1nA1 ASP 235 HA 0.03 0.20 0.62 -0.75 4.63 4.73 2d1nA1 ASP 235 HB2 0.07 0.11 0.05 -0.04 2.71 2.91 2d1nA1 ASP 235 HB3 0.11 -0.06 0.11 -0.04 2.70 2.82 2d1nA1 PRO 236 HA -2.00 0.13 0.34 -0.51 4.44 2.39 2d1nA1 PRO 236 HB2 -0.30 -0.01 0.00 -0.04 2.28 1.92 2d1nA1 PRO 236 HB3 -0.59 0.04 0.10 -0.04 2.02 1.52 2d1nA1 PRO 236 HG2 -0.16 0.01 0.08 -0.04 2.03 1.92 2d1nA1 PRO 236 HG3 -0.38 0.10 0.04 -0.04 2.03 1.75 2d1nA1 PRO 236 HD2 -0.13 0.03 0.21 -0.04 3.68 3.74 2d1nA1 PRO 236 HD3 -0.04 0.47 0.44 -0.04 3.65 4.48 2d1nA1 GLY 237 H -0.14 -0.04 -0.70 -0.55 8.43 7.01 2d1nA1 GLY 237 HA2 -0.09 0.24 0.75 -0.51 4.01 4.40 2d1nA1 GLY 237 HA3 -0.07 -0.05 0.26 -0.51 4.01 3.64 2d1nA1 ALA 238 H 0.01 0.61 -0.15 -0.55 8.40 8.33 2d1nA1 ALA 238 HA 0.06 0.09 0.94 -0.75 4.34 4.68 2d1nA1 ALA 238 HB3 0.14 -0.00 0.02 -0.04 1.41 1.53 2d1nA1 LEU 239 H 0.11 0.10 0.18 -0.55 8.37 8.21 2d1nA1 LEU 239 HA 0.18 0.14 0.43 -0.75 4.35 4.34 2d1nA1 LEU 239 HB2 0.17 0.01 0.14 -0.04 1.64 1.92 2d1nA1 LEU 239 HB3 0.13 -0.03 0.09 -0.04 1.64 1.79 2d1nA1 LEU 239 HG 0.23 0.04 -0.19 -0.04 1.64 1.67 2d1nA1 LEU 239 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 2d1nA1 LEU 239 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 2d1nA1 MET 240 H 0.20 -0.07 -0.29 -0.55 8.47 7.76 2d1nA1 MET 240 HA 0.08 0.25 0.56 -0.75 4.52 4.67 2d1nA1 MET 240 HB2 0.17 -0.14 0.03 -0.04 2.15 2.17 2d1nA1 MET 240 HB3 0.11 0.14 0.17 -0.04 2.03 2.41 2d1nA1 MET 240 HG2 0.29 -0.15 -0.05 -0.04 2.63 2.68 2d1nA1 MET 240 HG3 0.11 0.14 -0.06 -0.04 2.56 2.70 2d1nA1 MET 240 HE3 -0.71 0.05 -0.22 -0.04 2.10 1.18 2d1nA1 PHE 241 H 0.32 0.39 -0.62 -0.55 8.34 7.88 2d1nA1 PHE 241 HA 0.03 0.22 0.54 -0.75 4.62 4.66 2d1nA1 PHE 241 HB2 0.05 0.05 0.04 -0.04 3.15 3.25 2d1nA1 PHE 241 HB3 0.03 0.04 0.06 -0.04 3.06 3.15 2d1nA1 PHE 241 HD2 0.02 -0.03 -0.39 -0.04 7.28 6.84 2d1nA1 PHE 241 HE2 0.01 0.03 -0.21 -0.04 7.38 7.18 2d1nA1 PHE 241 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.18 2d1nA1 PRO 242 HA -0.35 0.09 0.29 -0.51 4.44 3.96 2d1nA1 PRO 242 HB2 -0.32 -0.03 0.18 -0.04 2.28 2.07 2d1nA1 PRO 242 HB3 -1.07 0.02 0.12 -0.04 2.02 1.04 2d1nA1 PRO 242 HG2 -0.75 -0.01 -0.02 -0.04 2.03 1.21 2d1nA1 PRO 242 HG3 -0.42 0.01 0.05 -0.04 2.03 1.63 2d1nA1 PRO 242 HD2 -1.13 0.14 0.21 -0.04 3.68 2.86 2d1nA1 PRO 242 HD3 -0.45 0.16 0.27 -0.04 3.65 3.59 2d1nA1 ILE 243 H 0.04 0.57 -0.37 -0.55 8.25 7.93 2d1nA1 ILE 243 HA 0.03 0.11 0.81 -0.75 4.18 4.38 2d1nA1 ILE 243 HB 0.12 -0.03 0.06 -0.04 1.89 2.00 2d1nA1 ILE 243 HG12 0.39 -0.05 -0.10 -0.04 1.49 1.70 2d1nA1 ILE 243 HG13 0.32 0.04 -0.08 -0.04 1.21 1.45 2d1nA1 ILE 243 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 2d1nA1 ILE 243 HD13 0.10 0.05 -0.28 -0.04 0.88 0.70 2d1nA1 TYR 244 H 0.20 0.08 0.12 -0.55 8.29 8.13 2d1nA1 TYR 244 HA 0.03 0.16 0.61 -0.75 4.56 4.60 2d1nA1 TYR 244 HB2 0.05 0.01 0.06 -0.04 3.06 3.14 2d1nA1 TYR 244 HB3 0.14 -0.02 0.09 -0.04 2.98 3.15 2d1nA1 TYR 244 HD2 0.11 0.03 -0.13 -0.04 7.15 7.12 2d1nA1 TYR 244 HE2 0.09 0.01 -0.05 -0.04 6.85 6.87 2d1nA1 THR 245 H -0.79 0.29 0.19 -0.55 8.28 7.43 2d1nA1 THR 245 HA -0.18 0.06 0.54 -0.75 4.39 4.05 2d1nA1 THR 245 HB -0.09 0.02 0.03 -0.04 4.32 4.23 2d1nA1 THR 245 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 2d1nA1 TYR 246 H -0.01 0.13 0.13 -0.55 8.29 7.99 2d1nA1 TYR 246 HA -0.20 0.12 0.72 -0.75 4.56 4.44 2d1nA1 TYR 246 HB2 0.05 0.05 0.04 -0.04 3.06 3.17 2d1nA1 TYR 246 HB3 -0.02 0.01 0.09 -0.04 2.98 3.02 2d1nA1 TYR 246 HD2 0.04 0.01 -0.10 -0.04 7.15 7.07 2d1nA1 TYR 246 HE2 0.03 0.01 -0.22 -0.04 6.85 6.64 2d1nA1 THR 247 H -1.16 0.22 0.09 -0.55 8.28 6.87 2d1nA1 THR 247 HA -0.36 0.14 0.75 -0.75 4.39 4.17 2d1nA1 THR 247 HB -0.19 0.02 0.12 -0.04 4.32 4.22 2d1nA1 THR 247 HG23 0.02 -0.10 -0.04 -0.04 1.22 1.06 2d1nA1 GLY 248 H -0.24 0.20 0.05 -0.55 8.43 7.90 2d1nA1 GLY 248 HA2 -0.06 0.16 0.60 -0.51 4.01 4.19 2d1nA1 GLY 248 HA3 0.09 -0.00 0.31 -0.51 4.01 3.90 2d1nA1 LYS 249 H -0.07 -0.03 -0.58 -0.55 8.42 7.19 2d1nA1 LYS 249 HA 0.02 -0.01 0.34 -0.75 4.32 3.92 2d1nA1 LYS 249 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 2d1nA1 LYS 249 HB3 0.12 -0.00 -0.04 -0.04 1.79 1.83 2d1nA1 LYS 249 HG2 0.06 0.28 -0.48 -0.04 1.46 1.28 2d1nA1 LYS 249 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.35 2d1nA1 LYS 249 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 2d1nA1 LYS 249 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.55 2d1nA1 LYS 249 HE2 -0.05 0.20 -0.06 -0.04 2.99 3.04 2d1nA1 LYS 249 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2d1nA1 SER 250 H 0.03 0.07 0.15 -0.55 8.46 8.17 2d1nA1 SER 250 HA 0.03 0.03 0.46 -0.75 4.49 4.26 2d1nA1 SER 250 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 2d1nA1 SER 250 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 2d1nA1 HIS 251 H 0.05 0.07 0.13 -0.55 8.41 8.11 2d1nA1 HIS 251 HA 0.01 0.01 0.32 -0.75 4.63 4.22 2d1nA1 HIS 251 HB2 -0.00 -0.09 -0.13 -0.04 3.26 3.00 2d1nA1 HIS 251 HB3 -0.01 0.11 0.07 -0.04 3.20 3.33 2d1nA1 HIS 251 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2d1nA1 HIS 251 HE1 0.01 0.05 -0.08 -0.04 7.75 7.68 2d1nA1 PHE 252 H 0.25 0.03 -0.08 -0.55 8.34 7.99 2d1nA1 PHE 252 HA 0.05 0.00 0.30 -0.75 4.62 4.23 2d1nA1 PHE 252 HB2 0.13 0.05 0.02 -0.04 3.15 3.30 2d1nA1 PHE 252 HB3 0.26 -0.06 0.06 -0.04 3.06 3.28 2d1nA1 PHE 252 HD2 0.07 -0.06 -0.15 -0.04 7.28 7.10 2d1nA1 PHE 252 HE2 -0.12 -0.03 -0.10 -0.04 7.38 7.09 2d1nA1 PHE 252 HZ -0.09 -0.07 -0.01 -0.04 7.32 7.11 2d1nA1 MET 253 H -0.46 0.08 0.19 -0.55 8.47 7.74 2d1nA1 MET 253 HA -0.15 0.16 0.72 -0.75 4.52 4.50 2d1nA1 MET 253 HB2 -0.22 0.01 0.10 -0.04 2.15 1.99 2d1nA1 MET 253 HB3 -0.25 0.02 -0.13 -0.04 2.03 1.62 2d1nA1 MET 253 HG2 -0.15 -0.04 -0.00 -0.04 2.63 2.40 2d1nA1 MET 253 HG3 -0.12 0.00 0.07 -0.04 2.56 2.47 2d1nA1 MET 253 HE3 -0.28 0.02 0.01 -0.04 2.10 1.81 2d1nA1 LEU 254 H -0.21 0.18 0.13 -0.55 8.37 7.91 2d1nA1 LEU 254 HA -0.34 0.09 0.54 -0.75 4.35 3.88 2d1nA1 LEU 254 HB2 -0.21 0.06 0.18 -0.04 1.64 1.63 2d1nA1 LEU 254 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.39 2d1nA1 LEU 254 HG -0.64 0.03 -0.08 -0.04 1.64 0.91 2d1nA1 LEU 254 HD13 -0.51 0.02 -0.11 -0.04 0.93 0.29 2d1nA1 LEU 254 HD23 -0.55 -0.03 -0.02 -0.04 0.89 0.24 2d1nA1 PRO 255 HA -0.11 0.09 0.42 -0.51 4.44 4.33 2d1nA1 PRO 255 HB2 0.00 -0.29 0.18 -0.04 2.28 2.13 2d1nA1 PRO 255 HB3 -0.03 0.21 0.25 -0.04 2.02 2.42 2d1nA1 PRO 255 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 2d1nA1 PRO 255 HG3 -0.11 0.13 0.13 -0.04 2.03 2.14 2d1nA1 PRO 255 HD2 -0.06 -0.04 0.26 -0.04 3.68 3.79 2d1nA1 PRO 255 HD3 -0.28 0.36 0.33 -0.04 3.65 4.02 2d1nA1 ASP 256 H -0.03 0.16 0.18 -0.55 8.40 8.17 2d1nA1 ASP 256 HA -0.01 0.15 0.41 -0.75 4.63 4.43 2d1nA1 ASP 256 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 2d1nA1 ASP 256 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 2d1nA1 ASP 257 H 0.04 0.08 -0.09 -0.55 8.40 7.88 2d1nA1 ASP 257 HA 0.13 0.13 0.38 -0.75 4.63 4.51 2d1nA1 ASP 257 HB2 0.08 -0.01 0.07 -0.04 2.71 2.81 2d1nA1 ASP 257 HB3 0.10 -0.11 0.03 -0.04 2.70 2.68 2d1nA1 ASP 258 H 0.07 0.04 -0.29 -0.55 8.40 7.67 2d1nA1 ASP 258 HA 0.18 0.09 0.42 -0.75 4.63 4.58 2d1nA1 ASP 258 HB2 -0.00 0.15 0.02 -0.04 2.71 2.84 2d1nA1 ASP 258 HB3 0.22 0.12 0.01 -0.04 2.70 3.00 2d1nA1 VAL 259 H 0.02 0.41 -0.23 -0.55 8.24 7.89 2d1nA1 VAL 259 HA 0.08 0.09 0.41 -0.75 4.13 3.95 2d1nA1 VAL 259 HB 0.01 0.06 0.19 -0.04 2.12 2.34 2d1nA1 VAL 259 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 2d1nA1 VAL 259 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.91 2d1nA1 GLN 260 H 0.01 0.50 -0.03 -0.55 8.47 8.40 2d1nA1 GLN 260 HA -0.05 0.01 0.36 -0.75 4.36 3.94 2d1nA1 GLN 260 HB2 0.05 0.10 0.12 -0.04 2.15 2.37 2d1nA1 GLN 260 HB3 0.03 -0.01 -0.00 -0.04 2.02 2.00 2d1nA1 GLN 260 HG2 0.03 -0.02 0.03 -0.04 2.40 2.39 2d1nA1 GLN 260 HG3 0.04 0.10 0.06 -0.04 2.39 2.56 2d1nA1 GLN 260 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.92 2d1nA1 GLN 260 HE22 0.06 -0.04 -0.12 -0.04 7.69 7.55 2d1nA1 GLY 261 H -0.25 0.39 -0.29 -0.55 8.43 7.74 2d1nA1 GLY 261 HA2 -1.71 0.03 0.37 -0.51 4.01 2.19 2d1nA1 GLY 261 HA3 -0.52 0.01 0.25 -0.51 4.01 3.24 2d1nA1 ILE 262 H 0.04 0.51 -0.13 -0.55 8.25 8.12 2d1nA1 ILE 262 HA 0.08 0.12 0.49 -0.75 4.18 4.12 2d1nA1 ILE 262 HB 0.49 -0.01 0.09 -0.04 1.89 2.42 2d1nA1 ILE 262 HG12 0.55 -0.01 -0.03 -0.04 1.49 1.96 2d1nA1 ILE 262 HG13 0.37 -0.01 -0.06 -0.04 1.21 1.46 2d1nA1 ILE 262 HG23 0.27 0.05 0.04 -0.04 0.93 1.25 2d1nA1 ILE 262 HD13 0.13 -0.00 0.00 -0.04 0.88 0.97 2d1nA1 GLN 263 H 0.02 0.60 -0.04 -0.55 8.47 8.51 2d1nA1 GLN 263 HA 0.09 0.22 0.48 -0.75 4.36 4.40 2d1nA1 GLN 263 HB2 0.01 0.02 0.04 -0.04 2.15 2.17 2d1nA1 GLN 263 HB3 0.04 -0.14 -0.10 -0.04 2.02 1.78 2d1nA1 GLN 263 HG2 0.09 0.28 -0.01 -0.04 2.40 2.71 2d1nA1 GLN 263 HG3 0.08 0.11 0.08 -0.04 2.39 2.62 2d1nA1 GLN 263 HE21 0.04 -0.15 0.05 -0.04 6.97 6.87 2d1nA1 GLN 263 HE22 0.06 0.46 0.18 -0.04 7.69 8.35 2d1nA1 SER 264 H -0.12 0.39 -0.41 -0.55 8.46 7.78 2d1nA1 SER 264 HA -0.02 -0.01 0.43 -0.75 4.49 4.14 2d1nA1 SER 264 HB2 0.03 -0.11 0.12 -0.04 3.95 3.95 2d1nA1 SER 264 HB3 -0.11 0.13 0.13 -0.04 3.93 4.04 2d1nA1 LEU 265 H -0.09 0.19 -0.78 -0.55 8.37 7.15 2d1nA1 LEU 265 HA -0.21 0.15 0.94 -0.75 4.35 4.49 2d1nA1 LEU 265 HB2 -0.26 0.13 0.15 -0.04 1.64 1.63 2d1nA1 LEU 265 HB3 -0.96 -0.01 0.02 -0.04 1.64 0.65 2d1nA1 LEU 265 HG -0.18 -0.01 0.01 -0.04 1.64 1.43 2d1nA1 LEU 265 HD13 -0.05 0.09 -0.24 -0.04 0.93 0.69 2d1nA1 LEU 265 HD23 -0.04 0.05 -0.01 -0.04 0.89 0.84 2d1nA1 TYR 266 H 0.01 0.31 0.20 -0.55 8.29 8.26 2d1nA1 TYR 266 HA 0.05 0.15 0.93 -0.75 4.56 4.94 2d1nA1 TYR 266 HB2 0.07 0.08 0.09 -0.04 3.06 3.26 2d1nA1 TYR 266 HB3 0.05 -0.10 0.16 -0.04 2.98 3.04 2d1nA1 TYR 266 HD2 0.08 0.02 0.02 -0.04 7.15 7.23 2d1nA1 TYR 266 HE2 0.16 0.14 0.12 -0.04 6.85 7.22 2d1nA1 GLY 267 H 0.05 0.35 0.11 -0.55 8.43 8.40 2d1nA1 GLY 267 HA2 0.05 0.05 0.43 -0.51 4.01 4.02 2d1nA1 GLY 267 HA3 0.06 0.03 0.53 -0.51 4.01 4.12 2d1nA1 PRO 268 HA 0.06 0.27 0.54 -0.51 4.44 4.80 2d1nA1 PRO 268 HB2 0.03 -0.05 0.02 -0.04 2.28 2.25 2d1nA1 PRO 268 HB3 0.03 -0.01 0.10 -0.04 2.02 2.11 2d1nA1 PRO 268 HG2 0.03 0.03 0.00 -0.04 2.03 2.05 2d1nA1 PRO 268 HG3 0.03 -0.02 0.05 -0.04 2.03 2.05 2d1nA1 PRO 268 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 2d1nA1 PRO 268 HD3 0.04 0.09 0.17 -0.04 3.65 3.91 2d1nA1 GLY 269 H 0.05 0.09 -0.20 -0.55 8.43 7.83 2d1nA1 GLY 269 HA2 0.04 0.03 0.02 -0.51 4.01 3.59 2d1nA1 GLY 269 HA3 0.05 0.09 -0.45 -0.51 4.01 3.18