============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 7 1.040 -1.162 24.129 32.852 -99.200 -91.000 TRP6 7 1.020 0.517 25.700 33.399 -99.200 -91.000 HIS 10 0.900 0.663 21.385 46.941 -99.200 -91.000 TYR 15 0.840 3.284 24.329 41.359 -99.200 -91.000 PHE 17 1.000 5.257 18.590 38.247 -99.200 -91.000 PHE 19 1.000 6.459 14.152 33.080 -99.200 -91.000 TRP 24 1.040 16.858 27.387 32.456 -99.200 -91.000 TRP6 24 1.020 16.942 29.718 32.007 -99.200 -91.000 TYR 25 0.840 20.046 28.785 26.372 -99.200 -91.000 HIS 30 0.900 5.975 24.444 26.597 -99.200 -91.000 HIS 37 0.900 6.670 31.798 37.368 -99.200 -91.000 PHE 47 1.000 13.170 20.421 47.567 -99.200 -91.000 PHE 49 1.000 2.764 19.771 44.197 -99.200 -91.000 HIS 57 0.900 6.943 11.600 37.198 -99.200 -91.000 PHE 62 1.000 10.637 16.456 35.893 -99.200 -91.000 TRP 63 1.040 16.256 22.434 31.418 -99.200 -91.000 TRP6 63 1.020 18.459 22.757 32.208 -99.200 -91.000 TRP 75 1.040 23.140 29.395 41.899 -99.200 -91.000 TRP6 75 1.020 23.442 28.564 39.700 -99.200 -91.000 PHE 76 1.000 19.427 35.770 37.054 -99.200 -91.000 TRP 77 1.040 14.375 32.078 42.879 -99.200 -91.000 TRP6 77 1.020 14.106 29.786 42.344 -99.200 -91.000 PHE 83 1.000 19.253 29.430 45.908 -99.200 -91.000 PHE 84 1.000 18.030 35.841 50.034 -99.200 -91.000 PHE 88 1.000 16.480 24.802 45.605 -99.200 -91.000 HIS 101 0.900 28.472 22.145 33.774 -99.200 -91.000 TRP 105 1.040 19.153 18.778 36.050 -99.200 -91.000 TRP6 105 1.020 19.807 18.244 33.848 -99.200 -91.000 HIS 107 0.900 18.356 12.905 38.090 -99.200 -91.000 TYR 112 0.840 22.039 16.986 41.118 -99.200 -91.000 TYR 121 0.840 11.127 14.581 29.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpdA1 GLN 117 HA -0.02 -0.06 0.14 -0.75 4.36 3.67 2bpdA1 GLN 117 HB2 -0.03 -0.11 0.13 -0.04 2.15 2.10 2bpdA1 GLN 117 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 2bpdA1 GLN 117 HG2 -0.03 0.02 -0.00 -0.04 2.40 2.34 2bpdA1 GLN 117 HG3 -0.04 0.06 0.04 -0.04 2.39 2.41 2bpdA1 GLN 117 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 2bpdA1 GLN 117 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 2bpdA1 SER 118 H -0.04 0.15 0.09 -0.55 8.46 8.11 2bpdA1 SER 118 HA -0.02 0.19 0.98 -0.75 4.49 4.89 2bpdA1 SER 118 HB2 -0.04 -0.04 0.02 -0.04 3.95 3.84 2bpdA1 SER 118 HB3 -0.03 0.06 -0.01 -0.04 3.93 3.91 2bpdA1 CYS 119 H -0.00 0.19 0.12 -0.55 8.50 8.25 2bpdA1 CYS 119 HA -0.12 0.24 0.83 -0.75 4.58 4.78 2bpdA1 CYS 119 HB2 0.08 0.02 -0.09 -0.04 2.97 2.94 2bpdA1 CYS 119 HB3 0.07 -0.01 -0.09 -0.04 2.97 2.90 2bpdA1 LEU 120 H -0.35 0.09 0.03 -0.55 8.37 7.60 2bpdA1 LEU 120 HA -0.08 0.11 0.44 -0.75 4.35 4.06 2bpdA1 LEU 120 HB2 -0.83 -0.04 0.01 -0.04 1.64 0.75 2bpdA1 LEU 120 HB3 -0.10 0.10 0.04 -0.04 1.64 1.64 2bpdA1 LEU 120 HG -0.45 -0.04 0.00 -0.04 1.64 1.11 2bpdA1 LEU 120 HD13 -0.33 0.01 -0.01 -0.04 0.93 0.56 2bpdA1 LEU 120 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.67 2bpdA1 PRO 121 HA 0.12 0.01 0.50 -0.51 4.44 4.56 2bpdA1 PRO 121 HB2 0.11 0.02 0.09 -0.04 2.28 2.46 2bpdA1 PRO 121 HB3 0.08 0.02 0.10 -0.04 2.02 2.17 2bpdA1 PRO 121 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 2bpdA1 PRO 121 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2bpdA1 PRO 121 HD2 0.05 0.10 0.19 -0.04 3.68 3.97 2bpdA1 PRO 121 HD3 0.00 0.13 0.22 -0.04 3.65 3.97 2bpdA1 ASN 122 H 0.15 0.14 0.21 -0.55 8.53 8.49 2bpdA1 ASN 122 HA 0.11 -0.01 0.36 -0.75 4.76 4.47 2bpdA1 ASN 122 HB2 0.16 0.31 0.20 -0.04 2.88 3.50 2bpdA1 ASN 122 HB3 0.06 -0.04 0.16 -0.04 2.79 2.93 2bpdA1 ASN 122 HD21 0.07 -0.04 -0.09 -0.04 7.03 6.92 2bpdA1 ASN 122 HD22 0.11 0.12 -0.17 -0.04 7.74 7.76 2bpdA1 TRP 123 H 0.46 0.47 -0.37 -0.55 7.97 7.99 2bpdA1 TRP 123 HA 0.12 0.19 0.90 -0.75 4.62 5.08 2bpdA1 TRP 123 HB2 0.04 0.09 -0.07 -0.04 3.23 3.25 2bpdA1 TRP 123 HB3 0.05 -0.10 -0.09 -0.04 3.23 3.05 2bpdA1 TRP 123 HD1 0.03 0.22 -0.45 -0.04 7.22 6.98 2bpdA1 TRP 123 HE1 -0.00 0.02 -0.12 -0.04 10.20 10.06 2bpdA1 TRP 123 HE3 -0.04 -0.08 -0.69 -0.04 7.59 6.74 2bpdA1 TRP 123 HZ2 -0.07 0.03 -0.08 -0.04 7.44 7.28 2bpdA1 TRP 123 HZ3 -0.14 -0.05 -0.39 -0.04 7.13 6.51 2bpdA1 TRP 123 HH2 -0.11 -0.00 -0.20 -0.04 7.19 6.84 2bpdA1 ILE 124 H 0.40 0.62 0.34 -0.55 8.25 9.06 2bpdA1 ILE 124 HA 0.24 0.15 0.88 -0.75 4.18 4.69 2bpdA1 ILE 124 HB 0.49 -0.05 0.10 -0.04 1.89 2.39 2bpdA1 ILE 124 HG12 0.18 0.02 -0.07 -0.04 1.49 1.57 2bpdA1 ILE 124 HG13 0.22 0.00 -0.37 -0.04 1.21 1.03 2bpdA1 ILE 124 HG23 0.34 0.00 -0.22 -0.04 0.93 1.02 2bpdA1 ILE 124 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.99 2bpdA1 MET 125 H 0.16 0.16 0.15 -0.55 8.47 8.40 2bpdA1 MET 125 HA 0.14 0.26 0.95 -0.75 4.52 5.11 2bpdA1 MET 125 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 2bpdA1 MET 125 HB3 0.05 -0.04 0.06 -0.04 2.03 2.06 2bpdA1 MET 125 HG2 0.01 0.02 -0.14 -0.04 2.63 2.47 2bpdA1 MET 125 HG3 0.02 0.03 -0.14 -0.04 2.56 2.43 2bpdA1 MET 125 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.89 2bpdA1 HIS 126 H 0.16 0.71 0.28 -0.55 8.41 9.02 2bpdA1 HIS 126 HA -0.16 0.06 0.29 -0.75 4.63 4.08 2bpdA1 HIS 126 HB2 -0.91 0.12 -0.08 -0.04 3.26 2.35 2bpdA1 HIS 126 HB3 -0.68 -0.05 -0.04 -0.04 3.20 2.39 2bpdA1 HIS 126 HD2 -0.28 -0.07 -0.23 -0.04 6.97 6.34 2bpdA1 HIS 126 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2bpdA1 GLY 127 H -0.70 0.13 0.08 -0.55 8.43 7.39 2bpdA1 GLY 127 HA2 -0.21 0.04 0.35 -0.51 4.01 3.68 2bpdA1 GLY 127 HA3 -0.09 -0.08 0.43 -0.51 4.01 3.76 2bpdA1 LYS 128 H 0.02 0.04 0.21 -0.55 8.42 8.14 2bpdA1 LYS 128 HA -0.03 0.22 0.61 -0.75 4.32 4.37 2bpdA1 LYS 128 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 2bpdA1 LYS 128 HB3 -0.01 0.05 0.20 -0.04 1.79 1.99 2bpdA1 LYS 128 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 2bpdA1 LYS 128 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.25 2bpdA1 LYS 128 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2bpdA1 LYS 128 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 2bpdA1 LYS 128 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 2bpdA1 LYS 128 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2bpdA1 SER 129 H -0.01 0.54 -0.16 -0.55 8.46 8.29 2bpdA1 SER 129 HA -0.12 0.32 1.09 -0.75 4.49 5.03 2bpdA1 SER 129 HB2 -0.45 -0.04 -0.07 -0.04 3.95 3.34 2bpdA1 SER 129 HB3 -0.55 0.06 -0.05 -0.04 3.93 3.35 2bpdA1 CYS 130 H -0.17 0.75 0.40 -0.55 8.50 8.94 2bpdA1 CYS 130 HA 0.10 0.23 0.81 -0.75 4.58 4.96 2bpdA1 CYS 130 HB2 -0.10 -0.02 0.14 -0.04 2.97 2.95 2bpdA1 CYS 130 HB3 0.19 -0.06 -0.04 -0.04 2.97 3.01 2bpdA1 TYR 131 H 0.42 0.56 0.31 -0.55 8.29 9.03 2bpdA1 TYR 131 HA 0.10 0.25 0.99 -0.75 4.56 5.14 2bpdA1 TYR 131 HB2 0.31 -0.00 0.07 -0.04 3.06 3.39 2bpdA1 TYR 131 HB3 -0.18 -0.01 -0.06 -0.04 2.98 2.70 2bpdA1 TYR 131 HD2 0.08 0.12 -0.09 -0.04 7.15 7.22 2bpdA1 TYR 131 HE2 0.05 0.03 -0.08 -0.04 6.85 6.80 2bpdA1 LEU 132 H -0.39 0.64 0.24 -0.55 8.37 8.32 2bpdA1 LEU 132 HA -0.47 0.24 1.03 -0.75 4.35 4.40 2bpdA1 LEU 132 HB2 -3.17 0.03 -0.11 -0.04 1.64 -1.65 2bpdA1 LEU 132 HB3 -1.12 -0.12 0.11 -0.04 1.64 0.47 2bpdA1 LEU 132 HG -0.41 -0.01 -0.43 -0.04 1.64 0.75 2bpdA1 LEU 132 HD13 -0.71 0.05 -0.09 -0.04 0.93 0.14 2bpdA1 LEU 132 HD23 -0.32 -0.01 -0.12 -0.04 0.89 0.39 2bpdA1 PHE 133 H 0.16 0.25 0.09 -0.55 8.34 8.29 2bpdA1 PHE 133 HA -0.25 0.14 0.92 -0.75 4.62 4.68 2bpdA1 PHE 133 HB2 0.00 0.02 0.18 -0.04 3.15 3.31 2bpdA1 PHE 133 HB3 -0.44 0.02 0.01 -0.04 3.06 2.61 2bpdA1 PHE 133 HD2 -0.48 0.03 -0.07 -0.04 7.28 6.72 2bpdA1 PHE 133 HE2 -0.29 0.01 -0.08 -0.04 7.38 6.98 2bpdA1 PHE 133 HZ -0.53 -0.01 -0.06 -0.04 7.32 6.68 2bpdA1 SER 134 H -0.16 0.76 0.33 -0.55 8.46 8.85 2bpdA1 SER 134 HA -0.07 0.12 0.65 -0.75 4.49 4.44 2bpdA1 SER 134 HB2 -0.08 0.01 -0.06 -0.04 3.95 3.78 2bpdA1 SER 134 HB3 -0.07 -0.02 0.22 -0.04 3.93 4.02 2bpdA1 PHE 135 H 0.08 0.27 0.11 -0.55 8.34 8.25 2bpdA1 PHE 135 HA -1.14 0.11 0.68 -0.75 4.62 3.53 2bpdA1 PHE 135 HB2 -0.27 0.01 0.18 -0.04 3.15 3.04 2bpdA1 PHE 135 HB3 -0.52 -0.01 0.18 -0.04 3.06 2.66 2bpdA1 PHE 135 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 2bpdA1 PHE 135 HE2 -0.14 0.02 -0.02 -0.04 7.38 7.20 2bpdA1 PHE 135 HZ -0.95 0.02 -0.06 -0.04 7.32 6.28 2bpdA1 SER 136 H -0.37 0.38 -0.41 -0.55 8.46 7.52 2bpdA1 SER 136 HA -0.19 0.12 0.64 -0.75 4.49 4.30 2bpdA1 SER 136 HB2 -0.14 0.01 -0.08 -0.04 3.95 3.69 2bpdA1 SER 136 HB3 -0.18 -0.01 -0.06 -0.04 3.93 3.64 2bpdA1 GLY 137 H 0.09 0.10 0.07 -0.55 8.43 8.13 2bpdA1 GLY 137 HA2 0.24 0.24 0.31 -0.51 4.01 4.29 2bpdA1 GLY 137 HA3 0.14 -0.04 0.23 -0.51 4.01 3.83 2bpdA1 ASN 138 H 0.21 0.62 0.48 -0.55 8.53 9.29 2bpdA1 ASN 138 HA 0.11 0.02 0.46 -0.75 4.76 4.59 2bpdA1 ASN 138 HB2 0.03 0.09 -0.34 -0.04 2.88 2.62 2bpdA1 ASN 138 HB3 0.10 0.07 -0.10 -0.04 2.79 2.82 2bpdA1 ASN 138 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 2bpdA1 ASN 138 HD22 -0.04 0.08 -0.23 -0.04 7.74 7.51 2bpdA1 SER 139 H 0.12 0.03 0.12 -0.55 8.46 8.19 2bpdA1 SER 139 HA 0.26 0.50 0.31 -0.75 4.49 4.80 2bpdA1 SER 139 HB2 -0.06 0.07 0.26 -0.04 3.95 4.18 2bpdA1 SER 139 HB3 0.14 0.16 0.12 -0.04 3.93 4.31 2bpdA1 TRP 140 H -0.63 0.69 0.31 -0.55 7.97 7.79 2bpdA1 TRP 140 HA -1.28 0.10 0.61 -0.75 4.62 3.30 2bpdA1 TRP 140 HB2 -2.55 0.07 0.21 -0.04 3.23 0.92 2bpdA1 TRP 140 HB3 -1.16 -0.06 0.20 -0.04 3.23 2.17 2bpdA1 TRP 140 HD1 -0.32 0.00 0.12 -0.04 7.22 6.98 2bpdA1 TRP 140 HE1 0.02 0.55 0.22 -0.04 10.20 10.95 2bpdA1 TRP 140 HE3 -0.33 -0.06 -0.23 -0.04 7.59 6.93 2bpdA1 TRP 140 HZ2 -0.01 0.02 -0.19 -0.04 7.44 7.22 2bpdA1 TRP 140 HZ3 0.07 -0.00 -0.07 -0.04 7.13 7.09 2bpdA1 TRP 140 HH2 0.04 0.04 -0.08 -0.04 7.19 7.15 2bpdA1 TYR 141 H -0.47 0.16 -0.09 -0.55 8.29 7.34 2bpdA1 TYR 141 HA -0.06 0.11 0.35 -0.75 4.56 4.21 2bpdA1 TYR 141 HB2 0.01 -0.07 0.07 -0.04 3.06 3.03 2bpdA1 TYR 141 HB3 0.03 0.07 0.01 -0.04 2.98 3.05 2bpdA1 TYR 141 HD2 0.16 0.02 0.00 -0.04 7.15 7.29 2bpdA1 TYR 141 HE2 0.04 0.02 -0.03 -0.04 6.85 6.83 2bpdA1 GLY 142 H 0.09 0.04 -0.16 -0.55 8.43 7.85 2bpdA1 GLY 142 HA2 0.04 0.06 0.42 -0.51 4.01 4.01 2bpdA1 GLY 142 HA3 0.04 0.04 0.25 -0.51 4.01 3.83 2bpdA1 SER 143 H -0.13 0.57 -0.33 -0.55 8.46 8.01 2bpdA1 SER 143 HA 0.01 0.02 0.36 -0.75 4.49 4.12 2bpdA1 SER 143 HB2 -0.33 0.08 0.16 -0.04 3.95 3.82 2bpdA1 SER 143 HB3 -0.01 -0.08 -0.01 -0.04 3.93 3.80 2bpdA1 LYS 144 H -0.47 0.64 -0.14 -0.55 8.42 7.89 2bpdA1 LYS 144 HA -0.29 -0.06 0.33 -0.75 4.32 3.55 2bpdA1 LYS 144 HB2 -1.17 0.04 0.10 -0.04 1.87 0.79 2bpdA1 LYS 144 HB3 -0.40 0.14 0.17 -0.04 1.79 1.65 2bpdA1 LYS 144 HG2 -0.13 0.00 -0.17 -0.04 1.46 1.12 2bpdA1 LYS 144 HG3 -0.25 -0.08 0.04 -0.04 1.46 1.13 2bpdA1 LYS 144 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2bpdA1 LYS 144 HD3 -0.49 -0.01 -0.02 -0.04 1.68 1.12 2bpdA1 LYS 144 HE2 0.15 -0.02 -0.02 -0.04 2.99 3.06 2bpdA1 LYS 144 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 2bpdA1 ARG 145 H -0.08 0.51 -0.07 -0.55 8.46 8.27 2bpdA1 ARG 145 HA -0.01 0.01 0.47 -0.75 4.34 4.06 2bpdA1 ARG 145 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 2bpdA1 ARG 145 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 2bpdA1 ARG 145 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 2bpdA1 ARG 145 HG3 0.01 0.07 0.04 -0.04 1.67 1.75 2bpdA1 ARG 145 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2bpdA1 ARG 145 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2bpdA1 HIS 146 H 0.08 0.63 -0.20 -0.55 8.41 8.38 2bpdA1 HIS 146 HA 0.01 -0.01 0.28 -0.75 4.63 4.15 2bpdA1 HIS 146 HB2 -0.01 -0.01 0.04 -0.04 3.26 3.25 2bpdA1 HIS 146 HB3 -0.03 0.11 0.12 -0.04 3.20 3.36 2bpdA1 HIS 146 HD2 -0.05 -0.01 -0.17 -0.04 6.97 6.70 2bpdA1 HIS 146 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 2bpdA1 CYS 147 H 0.01 0.52 -0.19 -0.55 8.50 8.29 2bpdA1 CYS 147 HA -0.07 0.03 0.32 -0.75 4.58 4.10 2bpdA1 CYS 147 HB2 -0.00 0.03 -0.18 -0.04 2.97 2.77 2bpdA1 CYS 147 HB3 0.02 -0.07 -0.38 -0.04 2.97 2.50 2bpdA1 SER 148 H -0.01 0.50 -0.17 -0.55 8.46 8.23 2bpdA1 SER 148 HA 0.03 0.28 0.43 -0.75 4.49 4.48 2bpdA1 SER 148 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 2bpdA1 SER 148 HB3 0.01 0.03 0.19 -0.04 3.93 4.11 2bpdA1 GLN 149 H -0.01 0.71 -0.11 -0.55 8.47 8.51 2bpdA1 GLN 149 HA -0.00 -0.03 0.40 -0.75 4.36 3.97 2bpdA1 GLN 149 HB2 -0.05 0.21 0.10 -0.04 2.15 2.37 2bpdA1 GLN 149 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.89 2bpdA1 GLN 149 HG2 0.01 -0.07 0.03 -0.04 2.40 2.34 2bpdA1 GLN 149 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 2bpdA1 GLN 149 HE21 0.05 -0.06 -0.09 -0.04 6.97 6.82 2bpdA1 GLN 149 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.60 2bpdA1 LEU 150 H -0.03 0.38 -0.52 -0.55 8.37 7.64 2bpdA1 LEU 150 HA 0.01 0.08 0.64 -0.75 4.35 4.33 2bpdA1 LEU 150 HB2 0.17 0.03 0.08 -0.04 1.64 1.88 2bpdA1 LEU 150 HB3 0.29 -0.07 0.13 -0.04 1.64 1.94 2bpdA1 LEU 150 HG -0.17 0.10 -0.07 -0.04 1.64 1.46 2bpdA1 LEU 150 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.59 2bpdA1 LEU 150 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.88 2bpdA1 GLY 151 H -0.00 0.51 -0.42 -0.55 8.43 7.97 2bpdA1 GLY 151 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2bpdA1 GLY 151 HA3 -0.04 -0.04 0.48 -0.51 4.01 3.89 2bpdA1 ALA 152 H 0.04 0.50 -0.13 -0.55 8.40 8.25 2bpdA1 ALA 152 HA 0.00 0.08 0.77 -0.75 4.34 4.44 2bpdA1 ALA 152 HB3 0.13 0.02 -0.12 -0.04 1.41 1.41 2bpdA1 HIS 153 H -0.35 0.57 0.33 -0.55 8.41 8.42 2bpdA1 HIS 153 HA 0.04 0.14 0.65 -0.75 4.63 4.70 2bpdA1 HIS 153 HB2 0.10 -0.04 0.12 -0.04 3.26 3.40 2bpdA1 HIS 153 HB3 0.07 0.06 -0.05 -0.04 3.20 3.24 2bpdA1 HIS 153 HD2 0.03 0.03 -0.04 -0.04 6.97 6.94 2bpdA1 HIS 153 HE1 0.02 -0.12 -0.06 -0.04 7.75 7.54 2bpdA1 LEU 154 H 0.13 0.11 0.14 -0.55 8.37 8.20 2bpdA1 LEU 154 HA 0.06 0.21 0.69 -0.75 4.35 4.56 2bpdA1 LEU 154 HB2 0.13 -0.06 0.06 -0.04 1.64 1.72 2bpdA1 LEU 154 HB3 0.20 -0.03 -0.22 -0.04 1.64 1.55 2bpdA1 LEU 154 HG -0.15 -0.03 -0.12 -0.04 1.64 1.30 2bpdA1 LEU 154 HD13 -0.72 0.04 -0.11 -0.04 0.93 0.09 2bpdA1 LEU 154 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 2bpdA1 LEU 155 H 0.14 0.65 0.33 -0.55 8.37 8.94 2bpdA1 LEU 155 HA 0.17 0.02 0.21 -0.75 4.35 4.00 2bpdA1 LEU 155 HB2 0.08 0.09 -0.04 -0.04 1.64 1.73 2bpdA1 LEU 155 HB3 0.19 -0.06 0.15 -0.04 1.64 1.88 2bpdA1 LEU 155 HG 0.21 -0.11 -0.59 -0.04 1.64 1.11 2bpdA1 LEU 155 HD13 0.27 -0.01 -0.14 -0.04 0.93 1.02 2bpdA1 LEU 155 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 2bpdA1 LYS 156 H 0.19 0.22 0.13 -0.55 8.42 8.41 2bpdA1 LYS 156 HA -0.46 0.11 0.87 -0.75 4.32 4.08 2bpdA1 LYS 156 HB2 -0.07 0.04 0.00 -0.04 1.87 1.81 2bpdA1 LYS 156 HB3 -0.08 0.01 0.08 -0.04 1.79 1.75 2bpdA1 LYS 156 HG2 -0.80 -0.03 -0.42 -0.04 1.46 0.17 2bpdA1 LYS 156 HG3 -1.91 0.00 -0.05 -0.04 1.46 -0.54 2bpdA1 LYS 156 HD2 -0.21 -0.08 -0.04 -0.04 1.69 1.32 2bpdA1 LYS 156 HD3 -0.24 0.02 -0.07 -0.04 1.68 1.35 2bpdA1 LYS 156 HE2 -0.46 0.00 -0.15 -0.04 2.99 2.34 2bpdA1 LYS 156 HE3 -0.90 0.02 -0.10 -0.04 2.99 1.98 2bpdA1 ILE 157 H -0.91 0.21 -0.00 -0.55 8.25 7.00 2bpdA1 ILE 157 HA 0.08 0.12 0.79 -0.75 4.18 4.41 2bpdA1 ILE 157 HB 0.76 0.02 0.03 -0.04 1.89 2.65 2bpdA1 ILE 157 HG12 0.25 0.05 -0.25 -0.04 1.49 1.50 2bpdA1 ILE 157 HG13 0.32 -0.07 -0.35 -0.04 1.21 1.06 2bpdA1 ILE 157 HG23 0.47 -0.02 -0.22 -0.04 0.93 1.13 2bpdA1 ILE 157 HD13 0.39 0.02 -0.16 -0.04 0.88 1.09 2bpdA1 ASP 158 H 0.02 0.14 0.13 -0.55 8.40 8.14 2bpdA1 ASP 158 HA -0.09 0.17 0.39 -0.75 4.63 4.35 2bpdA1 ASP 158 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 2bpdA1 ASP 158 HB3 -0.03 0.04 0.01 -0.04 2.70 2.68 2bpdA1 ASN 159 H 0.11 0.08 0.06 -0.55 8.53 8.24 2bpdA1 ASN 159 HA 0.05 0.28 0.60 -0.75 4.76 4.94 2bpdA1 ASN 159 HB2 0.05 -0.07 0.15 -0.04 2.88 2.97 2bpdA1 ASN 159 HB3 0.03 0.24 -0.13 -0.04 2.79 2.89 2bpdA1 ASN 159 HD21 0.05 0.05 -0.05 -0.04 7.03 7.04 2bpdA1 ASN 159 HD22 0.03 0.14 -0.17 -0.04 7.74 7.70 2bpdA1 SER 160 H 0.07 0.29 0.16 -0.55 8.46 8.45 2bpdA1 SER 160 HA 0.19 0.12 0.44 -0.75 4.49 4.49 2bpdA1 SER 160 HB2 0.07 -0.02 0.16 -0.04 3.95 4.12 2bpdA1 SER 160 HB3 0.11 0.05 0.06 -0.04 3.93 4.10 2bpdA1 LYS 161 H 0.11 0.11 -0.09 -0.55 8.42 7.99 2bpdA1 LYS 161 HA 0.14 0.15 0.47 -0.75 4.32 4.32 2bpdA1 LYS 161 HB2 0.10 -0.05 0.05 -0.04 1.87 1.93 2bpdA1 LYS 161 HB3 0.13 0.07 -0.00 -0.04 1.79 1.94 2bpdA1 LYS 161 HG2 0.08 -0.05 0.05 -0.04 1.46 1.49 2bpdA1 LYS 161 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 2bpdA1 LYS 161 HD2 0.08 0.03 0.02 -0.04 1.69 1.78 2bpdA1 LYS 161 HD3 0.09 0.00 0.03 -0.04 1.68 1.76 2bpdA1 LYS 161 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 2bpdA1 LYS 161 HE3 0.05 0.04 0.00 -0.04 2.99 3.04 2bpdA1 GLU 162 H 0.17 0.08 -0.33 -0.55 8.60 7.97 2bpdA1 GLU 162 HA 0.21 0.11 0.37 -0.75 4.29 4.22 2bpdA1 GLU 162 HB2 0.16 -0.05 0.10 -0.04 2.09 2.25 2bpdA1 GLU 162 HB3 0.19 -0.01 0.10 -0.04 1.99 2.23 2bpdA1 GLU 162 HG2 0.20 0.02 -0.01 -0.04 2.34 2.51 2bpdA1 GLU 162 HG3 0.27 0.04 0.01 -0.04 2.34 2.62 2bpdA1 PHE 163 H 0.32 0.40 -0.11 -0.55 8.34 8.41 2bpdA1 PHE 163 HA 0.12 0.01 0.31 -0.75 4.62 4.30 2bpdA1 PHE 163 HB2 0.24 -0.05 -0.00 -0.04 3.15 3.30 2bpdA1 PHE 163 HB3 0.14 0.12 0.13 -0.04 3.06 3.41 2bpdA1 PHE 163 HD2 0.16 -0.02 -0.15 -0.04 7.28 7.22 2bpdA1 PHE 163 HE2 -0.07 -0.00 -0.10 -0.04 7.38 7.17 2bpdA1 PHE 163 HZ -0.00 0.28 -0.03 -0.04 7.32 7.53 2bpdA1 GLU 164 H 0.21 0.49 -0.26 -0.55 8.60 8.50 2bpdA1 GLU 164 HA -0.01 0.03 0.28 -0.75 4.29 3.84 2bpdA1 GLU 164 HB2 0.15 0.03 0.10 -0.04 2.09 2.33 2bpdA1 GLU 164 HB3 0.12 0.07 0.15 -0.04 1.99 2.28 2bpdA1 GLU 164 HG2 0.04 0.01 -0.18 -0.04 2.34 2.17 2bpdA1 GLU 164 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 2bpdA1 PHE 165 H 0.12 0.38 -0.18 -0.55 8.34 8.11 2bpdA1 PHE 165 HA -0.23 0.04 0.44 -0.75 4.62 4.11 2bpdA1 PHE 165 HB2 -0.62 -0.02 0.09 -0.04 3.15 2.55 2bpdA1 PHE 165 HB3 -0.30 0.07 0.12 -0.04 3.06 2.92 2bpdA1 PHE 165 HD2 -0.55 -0.01 -0.07 -0.04 7.28 6.62 2bpdA1 PHE 165 HE2 -0.35 0.01 -0.10 -0.04 7.38 6.89 2bpdA1 PHE 165 HZ 0.03 0.02 -0.15 -0.04 7.32 7.18 2bpdA1 ILE 166 H -0.15 0.53 -0.13 -0.55 8.25 7.95 2bpdA1 ILE 166 HA -0.48 0.03 0.37 -0.75 4.18 3.35 2bpdA1 ILE 166 HB -0.25 0.08 0.09 -0.04 1.89 1.77 2bpdA1 ILE 166 HG12 -0.04 0.18 0.01 -0.04 1.49 1.60 2bpdA1 ILE 166 HG13 -0.03 -0.08 -0.11 -0.04 1.21 0.95 2bpdA1 ILE 166 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.52 2bpdA1 ILE 166 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.41 2bpdA1 GLU 167 H -0.51 0.77 -0.08 -0.55 8.60 8.24 2bpdA1 GLU 167 HA -0.34 0.01 0.39 -0.75 4.29 3.60 2bpdA1 GLU 167 HB2 -1.03 0.03 0.05 -0.04 2.09 1.11 2bpdA1 GLU 167 HB3 -0.35 0.07 0.05 -0.04 1.99 1.71 2bpdA1 GLU 167 HG2 -0.18 0.01 0.06 -0.04 2.34 2.19 2bpdA1 GLU 167 HG3 -0.11 0.04 0.03 -0.04 2.34 2.26 2bpdA1 SER 168 H -0.30 0.50 -0.29 -0.55 8.46 7.82 2bpdA1 SER 168 HA -0.16 -0.01 0.38 -0.75 4.49 3.95 2bpdA1 SER 168 HB2 -0.28 0.00 -0.00 -0.04 3.95 3.62 2bpdA1 SER 168 HB3 -0.13 -0.08 0.10 -0.04 3.93 3.77 2bpdA1 GLN 169 H -0.42 0.36 -0.45 -0.55 8.47 7.41 2bpdA1 GLN 169 HA -0.28 0.10 0.55 -0.75 4.36 3.97 2bpdA1 GLN 169 HB2 -0.61 0.09 0.12 -0.04 2.15 1.71 2bpdA1 GLN 169 HB3 -0.82 -0.05 -0.02 -0.04 2.02 1.08 2bpdA1 GLN 169 HG2 -0.84 0.15 -0.01 -0.04 2.40 1.66 2bpdA1 GLN 169 HG3 -0.95 -0.04 -0.04 -0.04 2.39 1.32 2bpdA1 GLN 169 HE21 -0.18 -0.01 -0.11 -0.04 6.97 6.63 2bpdA1 GLN 169 HE22 -0.35 0.00 -0.17 -0.04 7.69 7.13 2bpdA1 THR 170 H -0.26 0.58 0.15 -0.55 8.28 8.21 2bpdA1 THR 170 HA -0.06 0.04 0.34 -0.75 4.39 3.96 2bpdA1 THR 170 HB 0.05 -0.06 -0.10 -0.04 4.32 4.17 2bpdA1 THR 170 HG23 -0.33 0.01 -0.07 -0.04 1.22 0.78 2bpdA1 SER 171 H -0.14 0.64 -0.18 -0.55 8.46 8.24 2bpdA1 SER 171 HA -0.07 -0.09 0.53 -0.75 4.49 4.10 2bpdA1 SER 171 HB2 -0.08 -0.11 -0.01 -0.04 3.95 3.71 2bpdA1 SER 171 HB3 -0.09 0.01 -0.05 -0.04 3.93 3.75 2bpdA1 SER 172 H -0.14 0.34 -0.54 -0.55 8.46 7.57 2bpdA1 SER 172 HA -0.17 0.08 0.76 -0.75 4.49 4.41 2bpdA1 SER 172 HB2 -0.29 -0.10 0.17 -0.04 3.95 3.70 2bpdA1 SER 172 HB3 -0.21 0.14 0.16 -0.04 3.93 3.98 2bpdA1 HIS 173 H 0.03 0.42 -0.59 -0.55 8.41 7.72 2bpdA1 HIS 173 HA 0.08 0.09 0.76 -0.75 4.63 4.81 2bpdA1 HIS 173 HB2 0.35 0.07 0.10 -0.04 3.26 3.74 2bpdA1 HIS 173 HB3 0.45 -0.11 0.17 -0.04 3.20 3.67 2bpdA1 HIS 173 HD2 0.10 -0.05 0.03 -0.04 6.97 7.00 2bpdA1 HIS 173 HE1 -0.11 -0.04 -0.05 -0.04 7.75 7.52 2bpdA1 ARG 174 H -0.01 0.22 -0.19 -0.55 8.46 7.94 2bpdA1 ARG 174 HA -0.03 0.15 0.33 -0.75 4.34 4.03 2bpdA1 ARG 174 HB2 -0.16 -0.10 0.19 -0.04 1.90 1.79 2bpdA1 ARG 174 HB3 -0.07 0.24 0.17 -0.04 1.80 2.09 2bpdA1 ARG 174 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 2bpdA1 ARG 174 HG3 -0.06 -0.01 -0.24 -0.04 1.67 1.32 2bpdA1 ARG 174 HD2 -0.06 0.00 0.04 -0.04 3.22 3.16 2bpdA1 ARG 174 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.11 2bpdA1 ILE 175 H 0.02 0.04 -0.35 -0.55 8.25 7.41 2bpdA1 ILE 175 HA 0.03 0.16 0.81 -0.75 4.18 4.42 2bpdA1 ILE 175 HB -0.04 -0.00 0.11 -0.04 1.89 1.91 2bpdA1 ILE 175 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.38 2bpdA1 ILE 175 HG13 -0.03 0.04 -0.28 -0.04 1.21 0.91 2bpdA1 ILE 175 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2bpdA1 ILE 175 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 2bpdA1 ASN 176 H -0.02 0.39 -0.11 -0.55 8.53 8.25 2bpdA1 ASN 176 HA -0.52 0.10 0.88 -0.75 4.76 4.46 2bpdA1 ASN 176 HB2 -0.30 0.15 0.07 -0.04 2.88 2.76 2bpdA1 ASN 176 HB3 -0.92 -0.02 0.10 -0.04 2.79 1.90 2bpdA1 ASN 176 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 2bpdA1 ASN 176 HD22 -0.41 0.09 -0.11 -0.04 7.74 7.27 2bpdA1 ALA 177 H -0.98 0.09 0.19 -0.55 8.40 7.14 2bpdA1 ALA 177 HA -0.53 0.34 0.75 -0.75 4.34 4.15 2bpdA1 ALA 177 HB3 -2.10 -0.02 -0.04 -0.04 1.41 -0.79 2bpdA1 PHE 178 H -0.20 0.64 0.19 -0.55 8.34 8.42 2bpdA1 PHE 178 HA -0.20 0.24 0.64 -0.75 4.62 4.54 2bpdA1 PHE 178 HB2 -0.07 -0.04 0.04 -0.04 3.15 3.04 2bpdA1 PHE 178 HB3 -0.08 -0.01 -0.22 -0.04 3.06 2.70 2bpdA1 PHE 178 HD2 -0.16 0.08 -0.19 -0.04 7.28 6.97 2bpdA1 PHE 178 HE2 -0.49 0.09 -0.13 -0.04 7.38 6.80 2bpdA1 PHE 178 HZ -0.12 0.01 -0.08 -0.04 7.32 7.08 2bpdA1 TRP 179 H 0.04 0.80 0.27 -0.55 7.97 8.53 2bpdA1 TRP 179 HA 0.40 0.06 0.70 -0.75 4.62 5.02 2bpdA1 TRP 179 HB2 0.12 -0.06 0.20 -0.04 3.23 3.45 2bpdA1 TRP 179 HB3 0.33 0.05 0.10 -0.04 3.23 3.67 2bpdA1 TRP 179 HD1 0.10 0.09 -0.12 -0.04 7.22 7.25 2bpdA1 TRP 179 HE1 0.17 0.30 0.07 -0.04 10.20 10.70 2bpdA1 TRP 179 HE3 0.41 0.30 -0.15 -0.04 7.59 8.11 2bpdA1 TRP 179 HZ2 0.15 0.16 -0.05 -0.04 7.44 7.66 2bpdA1 TRP 179 HZ3 -0.22 -0.01 -0.57 -0.04 7.13 6.29 2bpdA1 TRP 179 HH2 -0.25 0.06 -0.35 -0.04 7.19 6.60 2bpdA1 ILE 180 H 0.62 0.60 0.47 -0.55 8.25 9.38 2bpdA1 ILE 180 HA 0.34 0.13 0.89 -0.75 4.18 4.79 2bpdA1 ILE 180 HB 0.44 0.00 0.10 -0.04 1.89 2.39 2bpdA1 ILE 180 HG12 0.25 0.06 -0.22 -0.04 1.49 1.54 2bpdA1 ILE 180 HG13 0.28 -0.12 -0.15 -0.04 1.21 1.18 2bpdA1 ILE 180 HG23 0.22 0.04 -0.17 -0.04 0.93 0.97 2bpdA1 ILE 180 HD13 0.22 -0.01 -0.17 -0.04 0.88 0.87 2bpdA1 GLY 181 H 0.57 0.72 0.12 -0.55 8.43 9.30 2bpdA1 GLY 181 HA2 0.52 0.12 0.27 -0.51 4.01 4.41 2bpdA1 GLY 181 HA3 0.52 0.02 0.28 -0.51 4.01 4.32 2bpdA1 LEU 182 H 0.27 0.22 -0.54 -0.55 8.37 7.78 2bpdA1 LEU 182 HA -0.35 0.30 0.77 -0.75 4.35 4.32 2bpdA1 LEU 182 HB2 -0.81 -0.08 -0.11 -0.04 1.64 0.59 2bpdA1 LEU 182 HB3 -0.45 -0.03 -0.03 -0.04 1.64 1.09 2bpdA1 LEU 182 HG -0.83 0.04 -0.21 -0.04 1.64 0.59 2bpdA1 LEU 182 HD13 -1.41 0.03 -0.30 -0.04 0.93 -0.79 2bpdA1 LEU 182 HD23 -1.09 -0.01 -0.17 -0.04 0.89 -0.43 2bpdA1 SER 183 H -0.45 0.55 0.36 -0.55 8.46 8.38 2bpdA1 SER 183 HA -0.15 0.12 0.68 -0.75 4.49 4.39 2bpdA1 SER 183 HB2 -0.83 0.10 0.23 -0.04 3.95 3.42 2bpdA1 SER 183 HB3 -1.07 -0.03 -0.23 -0.04 3.93 2.56 2bpdA1 ARG 184 H -0.21 0.70 0.35 -0.55 8.46 8.75 2bpdA1 ARG 184 HA -0.12 0.19 0.74 -0.75 4.34 4.39 2bpdA1 ARG 184 HB2 -0.38 -0.00 -0.11 -0.04 1.90 1.37 2bpdA1 ARG 184 HB3 -0.75 -0.03 -0.35 -0.04 1.80 0.63 2bpdA1 ARG 184 HG2 -0.43 -0.02 0.01 -0.04 1.67 1.18 2bpdA1 ARG 184 HG3 -0.36 -0.08 -0.32 -0.04 1.67 0.88 2bpdA1 ARG 184 HD2 -0.82 0.26 -0.12 -0.04 3.22 2.50 2bpdA1 ARG 184 HD3 -2.53 -0.09 -0.17 -0.04 3.22 0.40 2bpdA1 ASN 185 H 0.10 0.19 0.14 -0.55 8.53 8.41 2bpdA1 ASN 185 HA 0.04 0.14 0.52 -0.75 4.76 4.70 2bpdA1 ASN 185 HB2 0.05 -0.01 0.08 -0.04 2.88 2.96 2bpdA1 ASN 185 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 2bpdA1 ASN 185 HD21 -0.11 0.04 -0.02 -0.04 7.03 6.90 2bpdA1 ASN 185 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2bpdA1 GLN 186 H -0.11 0.26 -0.04 -0.55 8.47 8.03 2bpdA1 GLN 186 HA -0.07 0.17 0.49 -0.75 4.36 4.20 2bpdA1 GLN 186 HB2 -0.06 -0.07 0.13 -0.04 2.15 2.11 2bpdA1 GLN 186 HB3 -0.04 0.19 0.02 -0.04 2.02 2.15 2bpdA1 GLN 186 HG2 -0.09 -0.19 -0.11 -0.04 2.40 1.97 2bpdA1 GLN 186 HG3 -0.05 0.07 -0.06 -0.04 2.39 2.31 2bpdA1 GLN 186 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.87 2bpdA1 GLN 186 HE22 -0.03 0.08 -0.13 -0.04 7.69 7.57 2bpdA1 SER 187 H -0.09 0.18 0.14 -0.55 8.46 8.15 2bpdA1 SER 187 HA -0.19 0.13 0.19 -0.75 4.49 3.87 2bpdA1 SER 187 HB2 -0.07 0.00 0.13 -0.04 3.95 3.97 2bpdA1 SER 187 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.88 2bpdA1 GLU 188 H -0.11 -0.03 -0.26 -0.55 8.60 7.65 2bpdA1 GLU 188 HA -0.13 0.16 0.55 -0.75 4.29 4.12 2bpdA1 GLU 188 HB2 -0.08 -0.04 -0.01 -0.04 2.09 1.92 2bpdA1 GLU 188 HB3 -0.08 0.03 0.04 -0.04 1.99 1.95 2bpdA1 GLU 188 HG2 -0.07 -0.09 -0.04 -0.04 2.34 2.10 2bpdA1 GLU 188 HG3 -0.05 0.00 -0.00 -0.04 2.34 2.25 2bpdA1 GLY 189 H -0.18 0.15 -0.32 -0.55 8.43 7.54 2bpdA1 GLY 189 HA2 -0.12 0.09 0.37 -0.51 4.01 3.83 2bpdA1 GLY 189 HA3 -0.13 -0.08 0.29 -0.51 4.01 3.58 2bpdA1 PRO 190 HA -0.27 0.06 0.65 -0.51 4.44 4.37 2bpdA1 PRO 190 HB2 0.01 0.13 0.03 -0.04 2.28 2.42 2bpdA1 PRO 190 HB3 -0.06 0.01 0.15 -0.04 2.02 2.08 2bpdA1 PRO 190 HG2 0.01 0.02 0.08 -0.04 2.03 2.11 2bpdA1 PRO 190 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 2bpdA1 PRO 190 HD2 -0.06 0.01 0.24 -0.04 3.68 3.83 2bpdA1 PRO 190 HD3 -0.08 0.17 0.18 -0.04 3.65 3.87 2bpdA1 TRP 191 H -0.14 0.07 0.15 -0.55 7.97 7.50 2bpdA1 TRP 191 HA -0.26 0.23 0.53 -0.75 4.62 4.37 2bpdA1 TRP 191 HB2 -0.29 -0.07 0.06 -0.04 3.23 2.89 2bpdA1 TRP 191 HB3 -0.55 -0.02 -0.05 -0.04 3.23 2.57 2bpdA1 TRP 191 HD1 -0.25 -0.02 -0.00 -0.04 7.22 6.91 2bpdA1 TRP 191 HE1 -0.16 0.02 -0.05 -0.04 10.20 9.97 2bpdA1 TRP 191 HE3 -0.42 0.01 -0.45 -0.04 7.59 6.70 2bpdA1 TRP 191 HZ2 -0.14 -0.01 -0.10 -0.04 7.44 7.16 2bpdA1 TRP 191 HZ3 -0.33 0.09 -0.42 -0.04 7.13 6.42 2bpdA1 TRP 191 HH2 -0.17 0.15 -0.08 -0.04 7.19 7.05 2bpdA1 PHE 192 H -0.33 0.62 0.41 -0.55 8.34 8.48 2bpdA1 PHE 192 HA 0.04 0.07 0.64 -0.75 4.62 4.62 2bpdA1 PHE 192 HB2 0.13 0.09 -0.07 -0.04 3.15 3.26 2bpdA1 PHE 192 HB3 0.06 0.00 -0.13 -0.04 3.06 2.96 2bpdA1 PHE 192 HD2 0.08 0.22 -0.14 -0.04 7.28 7.39 2bpdA1 PHE 192 HE2 0.06 -0.12 -0.07 -0.04 7.38 7.21 2bpdA1 PHE 192 HZ 0.05 -0.05 -0.15 -0.04 7.32 7.13 2bpdA1 TRP 193 H 0.41 0.53 0.10 -0.55 7.97 8.47 2bpdA1 TRP 193 HA 0.21 0.28 0.66 -0.75 4.62 5.02 2bpdA1 TRP 193 HB2 0.22 -0.04 0.05 -0.04 3.23 3.41 2bpdA1 TRP 193 HB3 0.19 -0.09 0.09 -0.04 3.23 3.37 2bpdA1 TRP 193 HD1 0.25 0.14 -0.30 -0.04 7.22 7.27 2bpdA1 TRP 193 HE1 0.30 0.00 -0.02 -0.04 10.20 10.44 2bpdA1 TRP 193 HE3 0.23 0.10 -0.14 -0.04 7.59 7.75 2bpdA1 TRP 193 HZ2 0.41 0.10 -0.00 -0.04 7.44 7.90 2bpdA1 TRP 193 HZ3 0.26 0.08 0.01 -0.04 7.13 7.44 2bpdA1 TRP 193 HH2 0.53 0.03 -0.05 -0.04 7.19 7.66 2bpdA1 GLU 194 H 0.56 0.24 0.25 -0.55 8.60 9.10 2bpdA1 GLU 194 HA 0.40 0.12 0.46 -0.75 4.29 4.51 2bpdA1 GLU 194 HB2 0.26 -0.02 0.17 -0.04 2.09 2.46 2bpdA1 GLU 194 HB3 0.20 0.03 0.02 -0.04 1.99 2.19 2bpdA1 GLU 194 HG2 0.38 0.08 0.10 -0.04 2.34 2.86 2bpdA1 GLU 194 HG3 0.32 -0.03 0.15 -0.04 2.34 2.74 2bpdA1 ASP 195 H 0.22 0.03 -0.18 -0.55 8.40 7.92 2bpdA1 ASP 195 HA 0.10 0.18 0.61 -0.75 4.63 4.78 2bpdA1 ASP 195 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 2bpdA1 ASP 195 HB3 -0.02 0.02 0.07 -0.04 2.70 2.72 2bpdA1 GLY 196 H 0.36 0.52 -0.53 -0.55 8.43 8.23 2bpdA1 GLY 196 HA2 0.17 0.08 0.23 -0.51 4.01 3.98 2bpdA1 GLY 196 HA3 0.10 0.11 0.52 -0.51 4.01 4.24 2bpdA1 SER 197 H 0.29 -0.07 -0.34 -0.55 8.46 7.79 2bpdA1 SER 197 HA 0.22 0.09 0.43 -0.75 4.49 4.47 2bpdA1 SER 197 HB2 0.27 0.05 0.06 -0.04 3.95 4.28 2bpdA1 SER 197 HB3 0.19 0.02 0.00 -0.04 3.93 4.11 2bpdA1 ALA 198 H 0.31 0.07 0.17 -0.55 8.40 8.41 2bpdA1 ALA 198 HA 0.23 0.18 0.50 -0.75 4.34 4.49 2bpdA1 ALA 198 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 2bpdA1 PHE 199 H 0.19 0.41 0.21 -0.55 8.34 8.59 2bpdA1 PHE 199 HA 0.25 0.07 0.68 -0.75 4.62 4.86 2bpdA1 PHE 199 HB2 -0.28 -0.05 -0.18 -0.04 3.15 2.60 2bpdA1 PHE 199 HB3 0.01 0.05 0.08 -0.04 3.06 3.16 2bpdA1 PHE 199 HD2 -0.05 -0.00 -0.11 -0.04 7.28 7.07 2bpdA1 PHE 199 HE2 -0.36 -0.03 -0.09 -0.04 7.38 6.86 2bpdA1 PHE 199 HZ -0.44 0.16 -0.11 -0.04 7.32 6.89 2bpdA1 PHE 200 H -0.15 0.22 0.17 -0.55 8.34 8.03 2bpdA1 PHE 200 HA -0.35 0.25 0.78 -0.75 4.62 4.54 2bpdA1 PHE 200 HB2 -0.15 -0.03 0.11 -0.04 3.15 3.04 2bpdA1 PHE 200 HB3 -0.17 0.01 -0.01 -0.04 3.06 2.86 2bpdA1 PHE 200 HD2 -0.00 0.05 -0.15 -0.04 7.28 7.14 2bpdA1 PHE 200 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 2bpdA1 PHE 200 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 2bpdA1 PRO 201 HA -0.48 0.15 0.61 -0.51 4.44 4.22 2bpdA1 PRO 201 HB2 -0.04 0.02 0.16 -0.04 2.28 2.38 2bpdA1 PRO 201 HB3 0.05 0.00 0.15 -0.04 2.02 2.18 2bpdA1 PRO 201 HG2 -0.04 0.03 0.04 -0.04 2.03 2.02 2bpdA1 PRO 201 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2bpdA1 PRO 201 HD2 -0.08 0.10 0.14 -0.04 3.68 3.80 2bpdA1 PRO 201 HD3 -0.21 0.16 0.09 -0.04 3.65 3.64 2bpdA1 ASN 202 H -0.24 0.58 -0.11 -0.55 8.53 8.22 2bpdA1 ASN 202 HA -0.06 0.19 0.67 -0.75 4.76 4.80 2bpdA1 ASN 202 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.87 2bpdA1 ASN 202 HB3 -0.05 -0.00 -0.04 -0.04 2.79 2.66 2bpdA1 ASN 202 HD21 -0.02 0.07 0.07 -0.04 7.03 7.11 2bpdA1 ASN 202 HD22 -0.08 -0.04 0.02 -0.04 7.74 7.59 2bpdA1 SER 203 H -0.24 0.01 -0.05 -0.55 8.46 7.63 2bpdA1 SER 203 HA -0.05 0.15 0.82 -0.75 4.49 4.66 2bpdA1 SER 203 HB2 0.03 0.05 -0.13 -0.04 3.95 3.87 2bpdA1 SER 203 HB3 0.15 -0.03 -0.23 -0.04 3.93 3.77 2bpdA1 PHE 204 H -0.45 0.10 0.09 -0.55 8.34 7.53 2bpdA1 PHE 204 HA -0.20 0.18 0.58 -0.75 4.62 4.43 2bpdA1 PHE 204 HB2 -0.15 0.11 0.06 -0.04 3.15 3.13 2bpdA1 PHE 204 HB3 -0.68 0.09 -0.17 -0.04 3.06 2.27 2bpdA1 PHE 204 HD2 -0.01 0.04 -0.54 -0.04 7.28 6.74 2bpdA1 PHE 204 HE2 0.11 -0.03 -0.20 -0.04 7.38 7.23 2bpdA1 PHE 204 HZ 0.41 -0.02 -0.14 -0.04 7.32 7.53 2bpdA1 GLN 205 H 0.14 0.20 0.14 -0.55 8.47 8.40 2bpdA1 GLN 205 HA 0.19 0.14 0.83 -0.75 4.36 4.77 2bpdA1 GLN 205 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 2bpdA1 GLN 205 HB3 0.08 0.08 -0.02 -0.04 2.02 2.11 2bpdA1 GLN 205 HG2 0.06 0.05 -0.02 -0.04 2.40 2.45 2bpdA1 GLN 205 HG3 0.04 -0.06 -0.16 -0.04 2.39 2.18 2bpdA1 GLN 205 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 2bpdA1 GLN 205 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2bpdA1 VAL 206 H 0.07 0.16 0.04 -0.55 8.24 7.97 2bpdA1 VAL 206 HA -0.13 0.13 0.58 -0.75 4.13 3.96 2bpdA1 VAL 206 HB -0.16 0.00 0.07 -0.04 2.12 2.00 2bpdA1 VAL 206 HG13 -0.55 0.01 -0.28 -0.04 0.97 0.11 2bpdA1 VAL 206 HG23 -0.90 -0.01 -0.15 -0.04 0.95 -0.15 2bpdA1 ARG 207 H -0.20 0.79 0.34 -0.55 8.46 8.83 2bpdA1 ARG 207 HA -0.02 0.07 0.60 -0.75 4.34 4.24 2bpdA1 ARG 207 HB2 -0.26 0.06 0.13 -0.04 1.90 1.79 2bpdA1 ARG 207 HB3 -0.25 -0.03 -0.02 -0.04 1.80 1.45 2bpdA1 ARG 207 HG2 0.02 0.04 -0.07 -0.04 1.67 1.62 2bpdA1 ARG 207 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 2bpdA1 ARG 207 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.10 2bpdA1 ARG 207 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2bpdA1 ASN 208 H 0.03 0.20 0.17 -0.55 8.53 8.39 2bpdA1 ASN 208 HA 0.05 0.10 0.84 -0.75 4.76 4.99 2bpdA1 ASN 208 HB2 0.05 0.06 0.09 -0.04 2.88 3.05 2bpdA1 ASN 208 HB3 0.03 0.02 0.24 -0.04 2.79 3.04 2bpdA1 ASN 208 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 2bpdA1 ASN 208 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 2bpdA1 ALA 209 H 0.09 0.26 0.04 -0.55 8.40 8.25 2bpdA1 ALA 209 HA 0.04 0.23 0.77 -0.75 4.34 4.63 2bpdA1 ALA 209 HB3 0.12 0.01 0.06 -0.04 1.41 1.55 2bpdA1 VAL 210 H -0.06 0.10 -0.23 -0.55 8.24 7.49 2bpdA1 VAL 210 HA -0.19 0.15 0.65 -0.75 4.13 3.99 2bpdA1 VAL 210 HB -0.20 0.02 0.14 -0.04 2.12 2.04 2bpdA1 VAL 210 HG13 -0.63 -0.01 -0.03 -0.04 0.97 0.27 2bpdA1 VAL 210 HG23 -0.33 -0.02 0.03 -0.04 0.95 0.59 2bpdA1 PRO 211 HA -0.03 0.12 0.27 -0.51 4.44 4.29 2bpdA1 PRO 211 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 2bpdA1 PRO 211 HB3 -0.02 0.04 0.06 -0.04 2.02 2.07 2bpdA1 PRO 211 HG2 -0.01 -0.00 -0.03 -0.04 2.03 1.95 2bpdA1 PRO 211 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2bpdA1 PRO 211 HD2 -0.07 0.02 0.18 -0.04 3.68 3.77 2bpdA1 PRO 211 HD3 -0.05 0.33 0.34 -0.04 3.65 4.23 2bpdA1 GLN 212 H -0.07 0.22 -0.31 -0.55 8.47 7.76 2bpdA1 GLN 212 HA -0.02 0.12 0.57 -0.75 4.36 4.27 2bpdA1 GLN 212 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.16 2bpdA1 GLN 212 HB3 -0.01 0.12 -0.10 -0.04 2.02 1.98 2bpdA1 GLN 212 HG2 -0.01 -0.11 -0.15 -0.04 2.40 2.09 2bpdA1 GLN 212 HG3 0.01 0.10 -0.21 -0.04 2.39 2.25 2bpdA1 GLN 212 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 2bpdA1 GLN 212 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.54 2bpdA1 GLU 213 H -0.01 0.12 0.12 -0.55 8.60 8.28 2bpdA1 GLU 213 HA -0.03 0.06 0.46 -0.75 4.29 4.03 2bpdA1 GLU 213 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 2bpdA1 GLU 213 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.89 2bpdA1 GLU 213 HG2 -0.01 0.00 0.07 -0.04 2.34 2.35 2bpdA1 GLU 213 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2bpdA1 SER 214 H -0.02 0.32 0.25 -0.55 8.46 8.46 2bpdA1 SER 214 HA 0.04 0.09 0.61 -0.75 4.49 4.48 2bpdA1 SER 214 HB2 0.11 0.19 -0.14 -0.04 3.95 4.06 2bpdA1 SER 214 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 2bpdA1 LEU 215 H 0.03 0.20 0.12 -0.55 8.37 8.17 2bpdA1 LEU 215 HA -0.01 0.23 0.89 -0.75 4.35 4.70 2bpdA1 LEU 215 HB2 -0.00 0.02 0.07 -0.04 1.64 1.68 2bpdA1 LEU 215 HB3 -0.02 -0.00 0.20 -0.04 1.64 1.78 2bpdA1 LEU 215 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 2bpdA1 LEU 215 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 2bpdA1 LEU 215 HD23 -0.03 0.02 0.03 -0.04 0.89 0.87 2bpdA1 LEU 216 H 0.10 0.04 -0.20 -0.55 8.37 7.77 2bpdA1 LEU 216 HA -0.02 0.31 0.72 -0.75 4.35 4.61 2bpdA1 LEU 216 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 2bpdA1 LEU 216 HB3 -0.06 -0.06 0.14 -0.04 1.64 1.61 2bpdA1 LEU 216 HG 0.00 -0.13 -0.18 -0.04 1.64 1.29 2bpdA1 LEU 216 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 2bpdA1 LEU 216 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 2bpdA1 HIS 217 H 0.22 0.11 -0.19 -0.55 8.41 8.00 2bpdA1 HIS 217 HA -0.05 0.06 0.07 -0.75 4.63 3.96 2bpdA1 HIS 217 HB2 -0.01 0.05 0.03 -0.04 3.26 3.28 2bpdA1 HIS 217 HB3 -0.03 0.09 -0.30 -0.04 3.20 2.92 2bpdA1 HIS 217 HD2 -0.13 0.20 0.06 -0.04 6.97 7.05 2bpdA1 HIS 217 HE1 -0.03 0.04 -0.05 -0.04 7.75 7.67 2bpdA1 ASN 218 H -0.09 0.29 0.18 -0.55 8.53 8.36 2bpdA1 ASN 218 HA 0.08 0.23 0.64 -0.75 4.76 4.96 2bpdA1 ASN 218 HB2 -0.14 -0.02 -0.00 -0.04 2.88 2.68 2bpdA1 ASN 218 HB3 -0.16 0.19 0.10 -0.04 2.79 2.88 2bpdA1 ASN 218 HD21 -0.06 0.28 -0.03 -0.04 7.03 7.19 2bpdA1 ASN 218 HD22 -0.07 0.00 -0.08 -0.04 7.74 7.56 2bpdA1 CYS 219 H -0.14 0.40 0.21 -0.55 8.50 8.42 2bpdA1 CYS 219 HA -0.61 0.23 0.95 -0.75 4.58 4.40 2bpdA1 CYS 219 HB2 -0.53 -0.00 0.03 -0.04 2.97 2.42 2bpdA1 CYS 219 HB3 -1.17 0.07 0.12 -0.04 2.97 1.95 2bpdA1 VAL 220 H -0.17 0.44 0.32 -0.55 8.24 8.28 2bpdA1 VAL 220 HA -0.17 0.30 1.10 -0.75 4.13 4.61 2bpdA1 VAL 220 HB -0.29 -0.01 0.06 -0.04 2.12 1.85 2bpdA1 VAL 220 HG13 -0.25 -0.02 -0.23 -0.04 0.97 0.43 2bpdA1 VAL 220 HG23 -1.16 -0.02 -0.37 -0.04 0.95 -0.64 2bpdA1 TRP 221 H -0.03 0.66 0.33 -0.55 7.97 8.39 2bpdA1 TRP 221 HA 0.13 0.13 0.78 -0.75 4.62 4.91 2bpdA1 TRP 221 HB2 -0.30 -0.01 -0.41 -0.04 3.23 2.47 2bpdA1 TRP 221 HB3 -0.66 -0.01 -0.23 -0.04 3.23 2.29 2bpdA1 TRP 221 HD1 0.06 -0.08 -0.63 -0.04 7.22 6.53 2bpdA1 TRP 221 HE1 -0.31 0.00 -0.18 -0.04 10.20 9.67 2bpdA1 TRP 221 HE3 -2.41 0.02 -0.23 -0.04 7.59 4.93 2bpdA1 TRP 221 HZ2 -0.39 0.01 -0.10 -0.04 7.44 6.92 2bpdA1 TRP 221 HZ3 -0.52 0.06 -0.25 -0.04 7.13 6.38 2bpdA1 TRP 221 HH2 -0.29 -0.01 -0.08 -0.04 7.19 6.77 2bpdA1 ILE 222 H 0.24 0.63 0.22 -0.55 8.25 8.80 2bpdA1 ILE 222 HA 0.24 0.26 1.04 -0.75 4.18 4.97 2bpdA1 ILE 222 HB 0.05 0.00 -0.10 -0.04 1.89 1.79 2bpdA1 ILE 222 HG12 0.03 0.00 -0.39 -0.04 1.49 1.09 2bpdA1 ILE 222 HG13 0.08 0.26 -0.32 -0.04 1.21 1.19 2bpdA1 ILE 222 HG23 0.10 0.03 -0.03 -0.04 0.93 0.98 2bpdA1 ILE 222 HD13 -0.07 -0.03 -0.26 -0.04 0.88 0.49 2bpdA1 HIS 223 H 0.37 0.76 0.13 -0.55 8.41 9.13 2bpdA1 HIS 223 HA -0.09 0.25 0.89 -0.75 4.63 4.92 2bpdA1 HIS 223 HB2 -0.36 -0.06 -0.14 -0.04 3.26 2.67 2bpdA1 HIS 223 HB3 0.22 -0.05 0.03 -0.04 3.20 3.36 2bpdA1 HIS 223 HD2 -0.14 -0.08 -0.07 -0.04 6.97 6.64 2bpdA1 HIS 223 HE1 -0.16 0.13 -0.03 -0.04 7.75 7.65 2bpdA1 GLY 224 H -0.07 0.33 -0.00 -0.55 8.43 8.14 2bpdA1 GLY 224 HA2 -0.12 0.12 0.25 -0.51 4.01 3.76 2bpdA1 GLY 224 HA3 -0.20 0.01 0.54 -0.51 4.01 3.85 2bpdA1 SER 225 H -0.01 0.15 0.21 -0.55 8.46 8.25 2bpdA1 SER 225 HA -0.02 0.18 0.81 -0.75 4.49 4.72 2bpdA1 SER 225 HB2 0.04 0.00 0.05 -0.04 3.95 4.00 2bpdA1 SER 225 HB3 0.08 -0.01 0.12 -0.04 3.93 4.08 2bpdA1 GLU 226 H 0.10 0.44 -0.06 -0.55 8.60 8.54 2bpdA1 GLU 226 HA 0.02 0.21 0.97 -0.75 4.29 4.73 2bpdA1 GLU 226 HB2 0.13 0.07 0.06 -0.04 2.09 2.31 2bpdA1 GLU 226 HB3 -0.42 0.01 0.04 -0.04 1.99 1.58 2bpdA1 GLU 226 HG2 0.04 -0.01 -0.39 -0.04 2.34 1.94 2bpdA1 GLU 226 HG3 0.07 0.00 -0.05 -0.04 2.34 2.32 2bpdA1 VAL 227 H -0.27 0.23 0.23 -0.55 8.24 7.87 2bpdA1 VAL 227 HA -0.02 0.28 0.99 -0.75 4.13 4.62 2bpdA1 VAL 227 HB -0.24 0.12 0.11 -0.04 2.12 2.07 2bpdA1 VAL 227 HG13 -0.38 -0.01 -0.21 -0.04 0.97 0.34 2bpdA1 VAL 227 HG23 -0.61 -0.01 -0.21 -0.04 0.95 0.08 2bpdA1 TYR 228 H 0.15 0.71 0.36 -0.55 8.29 8.96 2bpdA1 TYR 228 HA -0.09 0.27 1.06 -0.75 4.56 5.04 2bpdA1 TYR 228 HB2 -0.17 -0.05 -0.04 -0.04 3.06 2.76 2bpdA1 TYR 228 HB3 -0.14 0.09 -0.04 -0.04 2.98 2.85 2bpdA1 TYR 228 HD2 0.18 0.01 -0.16 -0.04 7.15 7.14 2bpdA1 TYR 228 HE2 0.13 0.09 -0.10 -0.04 6.85 6.93 2bpdA1 ASN 229 H -0.04 0.31 0.19 -0.55 8.53 8.45 2bpdA1 ASN 229 HA -0.22 0.27 0.99 -0.75 4.76 5.04 2bpdA1 ASN 229 HB2 0.26 0.21 -0.08 -0.04 2.88 3.24 2bpdA1 ASN 229 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.65 2bpdA1 ASN 229 HD21 0.08 -0.11 0.01 -0.04 7.03 6.98 2bpdA1 ASN 229 HD22 0.22 0.38 0.03 -0.04 7.74 8.33 2bpdA1 GLN 230 H -0.10 0.72 0.26 -0.55 8.47 8.81 2bpdA1 GLN 230 HA -0.12 0.09 0.73 -0.75 4.36 4.31 2bpdA1 GLN 230 HB2 -1.24 0.00 -0.34 -0.04 2.15 0.53 2bpdA1 GLN 230 HB3 -0.81 0.00 -0.19 -0.04 2.02 0.98 2bpdA1 GLN 230 HG2 -1.80 0.03 -0.12 -0.04 2.40 0.46 2bpdA1 GLN 230 HG3 -0.27 0.17 -0.09 -0.04 2.39 2.16 2bpdA1 GLN 230 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.83 2bpdA1 GLN 230 HE22 -0.47 0.04 -0.06 -0.04 7.69 7.15 2bpdA1 ILE 231 H -0.45 0.15 0.11 -0.55 8.25 7.51 2bpdA1 ILE 231 HA -0.26 0.29 0.60 -0.75 4.18 4.06 2bpdA1 ILE 231 HB -0.16 0.01 0.11 -0.04 1.89 1.80 2bpdA1 ILE 231 HG12 -0.84 -0.05 -0.19 -0.04 1.49 0.37 2bpdA1 ILE 231 HG13 -0.90 0.03 0.05 -0.04 1.21 0.35 2bpdA1 ILE 231 HG23 -0.09 -0.04 -0.01 -0.04 0.93 0.76 2bpdA1 ILE 231 HD13 -0.14 0.02 -0.01 -0.04 0.88 0.71 2bpdA1 CYS 232 H -0.17 0.24 0.30 -0.55 8.50 8.32 2bpdA1 CYS 232 HA -0.51 0.15 0.25 -0.75 4.58 3.71 2bpdA1 CYS 232 HB2 -0.32 0.01 0.13 -0.04 2.97 2.75 2bpdA1 CYS 232 HB3 -0.95 -0.07 0.10 -0.04 2.97 2.02 2bpdA1 ASN 233 H -0.03 0.09 -0.11 -0.55 8.53 7.93 2bpdA1 ASN 233 HA 0.00 0.04 0.77 -0.75 4.76 4.82 2bpdA1 ASN 233 HB2 0.16 0.03 0.16 -0.04 2.88 3.19 2bpdA1 ASN 233 HB3 0.28 -0.01 0.09 -0.04 2.79 3.11 2bpdA1 ASN 233 HD21 0.06 0.02 -0.02 -0.04 7.03 7.05 2bpdA1 ASN 233 HD22 0.10 0.02 0.01 -0.04 7.74 7.83 2bpdA1 THR 234 H 0.19 0.31 -0.38 -0.55 8.28 7.85 2bpdA1 THR 234 HA 0.18 -0.02 0.32 -0.75 4.39 4.12 2bpdA1 THR 234 HB 0.56 0.04 -0.03 -0.04 4.32 4.85 2bpdA1 THR 234 HG23 0.25 0.05 -0.08 -0.04 1.22 1.40 2bpdA1 SER 235 H 0.17 0.07 0.14 -0.55 8.46 8.29 2bpdA1 SER 235 HA 0.29 0.11 0.23 -0.75 4.49 4.37 2bpdA1 SER 235 HB2 0.11 -0.01 0.01 -0.04 3.95 4.03 2bpdA1 SER 235 HB3 0.07 -0.02 0.10 -0.04 3.93 4.04 2bpdA1 SER 236 H 0.31 0.63 0.44 -0.55 8.46 9.28 2bpdA1 SER 236 HA -0.38 0.05 0.57 -0.75 4.49 3.97 2bpdA1 SER 236 HB2 -0.49 -0.01 -0.35 -0.04 3.95 3.07 2bpdA1 SER 236 HB3 -1.03 0.06 -0.05 -0.04 3.93 2.87 2bpdA1 TYR 237 H -0.64 0.24 0.29 -0.55 8.29 7.63 2bpdA1 TYR 237 HA -0.16 0.32 0.89 -0.75 4.56 4.85 2bpdA1 TYR 237 HB2 -1.10 0.12 0.18 -0.04 3.06 2.22 2bpdA1 TYR 237 HB3 -0.42 0.14 0.30 -0.04 2.98 2.96 2bpdA1 TYR 237 HD2 -0.32 0.06 -0.35 -0.04 7.15 6.50 2bpdA1 TYR 237 HE2 0.05 -0.04 -0.15 -0.04 6.85 6.67 2bpdA1 SER 238 H 0.07 0.54 0.43 -0.55 8.46 8.95 2bpdA1 SER 238 HA 0.24 0.05 0.82 -0.75 4.49 4.85 2bpdA1 SER 238 HB2 0.15 0.01 0.08 -0.04 3.95 4.15 2bpdA1 SER 238 HB3 0.30 0.07 -0.13 -0.04 3.93 4.13 2bpdA1 ILE 239 H 0.10 0.55 0.27 -0.55 8.25 8.63 2bpdA1 ILE 239 HA -0.29 0.33 1.11 -0.75 4.18 4.57 2bpdA1 ILE 239 HB -0.09 -0.06 0.16 -0.04 1.89 1.86 2bpdA1 ILE 239 HG12 -1.05 0.02 -0.03 -0.04 1.49 0.39 2bpdA1 ILE 239 HG13 -0.18 -0.07 -0.40 -0.04 1.21 0.52 2bpdA1 ILE 239 HG23 -0.49 0.00 -0.15 -0.04 0.93 0.25 2bpdA1 ILE 239 HD13 -0.32 -0.00 -0.10 -0.04 0.88 0.42 2bpdA1 CYS 240 H -0.28 0.58 0.33 -0.55 8.50 8.59 2bpdA1 CYS 240 HA -0.05 0.19 0.93 -0.75 4.58 4.90 2bpdA1 CYS 240 HB2 -0.43 -0.05 0.06 -0.04 2.97 2.51 2bpdA1 CYS 240 HB3 0.02 0.05 0.03 -0.04 2.97 3.03 2bpdA1 GLU 241 H -0.17 0.73 0.33 -0.55 8.60 8.94 2bpdA1 GLU 241 HA -0.06 0.30 0.90 -0.75 4.29 4.68 2bpdA1 GLU 241 HB2 0.03 -0.04 -0.14 -0.04 2.09 1.90 2bpdA1 GLU 241 HB3 -0.26 -0.02 -0.05 -0.04 1.99 1.62 2bpdA1 GLU 241 HG2 -0.17 -0.03 -0.31 -0.04 2.34 1.79 2bpdA1 GLU 241 HG3 -0.49 0.11 -0.03 -0.04 2.34 1.89 2bpdA1 LYS 242 H -0.07 0.77 0.33 -0.55 8.42 8.90 2bpdA1 LYS 242 HA -0.12 0.08 0.74 -0.75 4.32 4.27 2bpdA1 LYS 242 HB2 -0.17 0.08 -0.05 -0.04 1.87 1.69 2bpdA1 LYS 242 HB3 -0.30 -0.02 0.10 -0.04 1.79 1.52 2bpdA1 LYS 242 HG2 -0.17 -0.08 -0.21 -0.04 1.46 0.96 2bpdA1 LYS 242 HG3 -0.12 0.06 0.08 -0.04 1.46 1.43 2bpdA1 LYS 242 HD2 -0.53 -0.05 -0.03 -0.04 1.69 1.04 2bpdA1 LYS 242 HD3 -0.25 -0.03 -0.02 -0.04 1.68 1.33 2bpdA1 LYS 242 HE2 -0.14 -0.03 0.05 -0.04 2.99 2.83 2bpdA1 LYS 242 HE3 -0.19 0.12 -0.16 -0.04 2.99 2.72 2bpdA1 GLU 243 H 0.01 0.16 0.07 -0.55 8.60 8.29 2bpdA1 GLU 243 HA -0.06 0.18 0.50 -0.75 4.29 4.16 2bpdA1 GLU 243 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 2bpdA1 GLU 243 HB3 -0.01 0.06 0.13 -0.04 1.99 2.14 2bpdA1 GLU 243 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2bpdA1 GLU 243 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31