============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 1 1.000 -15.145 44.242 70.428 -99.200 -91.000 TYR 9 0.840 7.177 43.065 72.339 -99.200 -91.000 PHE 12 1.000 -4.814 39.517 70.129 -99.200 -91.000 HIS 14 0.900 -7.057 27.188 71.482 -99.200 -91.000 PHE 21 1.000 0.835 27.305 75.796 -99.200 -91.000 PHE 32 1.000 11.939 41.708 73.525 -99.200 -91.000 HIS 33 0.900 5.306 43.028 81.500 -99.200 -91.000 TYR 34 0.840 4.678 36.880 77.350 -99.200 -91.000 PHE 38 1.000 -4.204 31.629 76.829 -99.200 -91.000 PHE 41 1.000 -9.070 29.542 66.712 -99.200 -91.000 HIS 46 0.900 -11.708 31.776 64.777 -99.200 -91.000 PHE 51 1.000 -6.848 37.309 65.964 -99.200 -91.000 HIS 66 0.900 0.634 46.571 72.144 -99.200 -91.000 TRP 73 1.040 0.404 38.513 59.592 -99.200 -91.000 TRP6 73 1.020 0.223 37.008 57.777 -99.200 -91.000 HIS 81 0.900 9.257 42.399 65.061 -99.200 -91.000 TYR 86 0.840 17.766 40.557 74.131 -99.200 -91.000 TYR 87 0.840 23.088 41.874 66.473 -99.200 -91.000 TRP 96 1.040 19.503 36.813 65.302 -99.200 -91.000 TRP6 96 1.020 18.832 35.283 63.619 -99.200 -91.000 TRP 109 1.040 18.808 23.224 62.219 -99.200 -91.000 TRP6 109 1.020 18.244 20.944 62.036 -99.200 -91.000 PHE 111 1.000 11.579 30.035 56.534 -99.200 -91.000 PHE 112 1.000 13.280 19.506 59.332 -99.200 -91.000 HIS 117 0.900 8.526 18.889 64.624 -99.200 -91.000 HIS 125 0.900 -8.551 16.206 59.880 -99.200 -91.000 PHE 126 1.000 -6.159 12.629 57.099 -99.200 -91.000 TYR 128 0.840 -7.011 11.340 68.803 -99.200 -91.000 PHE 129 1.000 -9.937 16.924 66.334 -99.200 -91.000 HIS 130 0.900 -10.834 12.822 56.912 -99.200 -91.000 TYR 141 0.840 -0.503 13.413 56.872 -99.200 -91.000 TYR 149 0.840 9.988 14.897 66.783 -99.200 -91.000 PHE 164 1.000 30.738 16.512 81.466 -99.200 -91.000 TYR 166 0.840 28.623 17.373 76.144 -99.200 -91.000 TRP 169 1.040 22.340 24.323 73.362 -99.200 -91.000 TRP6 169 1.020 20.192 23.792 74.223 -99.200 -91.000 PHE 182 1.000 12.483 21.343 65.588 -99.200 -91.000 TRP 185 1.040 4.868 22.524 67.516 -99.200 -91.000 TRP6 185 1.020 2.732 21.884 66.746 -99.200 -91.000 PHE 200 1.000 12.462 9.929 66.962 -99.200 -91.000 TYR 204 0.840 13.497 11.879 77.796 -99.200 -91.000 TRP 206 1.040 17.375 20.054 71.359 -99.200 -91.000 TRP6 206 1.020 15.706 19.891 69.692 -99.200 -91.000 HIS 209 0.900 20.505 19.192 78.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqoA1 PHE 106 HA 0.02 -0.05 0.10 -0.75 4.62 3.94 1hqoA1 PHE 106 HB2 0.03 0.02 0.04 -0.04 3.15 3.21 1hqoA1 PHE 106 HB3 0.04 -0.48 0.19 -0.04 3.06 2.77 1hqoA1 PHE 106 HD2 0.02 -0.00 0.02 -0.04 7.28 7.27 1hqoA1 PHE 106 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 1hqoA1 PHE 106 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 1hqoA1 GLN 107 H 0.36 0.03 0.04 -0.55 8.47 8.35 1hqoA1 GLN 107 HA 0.10 -0.04 0.32 -0.75 4.36 3.99 1hqoA1 GLN 107 HB2 0.22 -0.00 0.07 -0.04 2.15 2.40 1hqoA1 GLN 107 HB3 0.15 0.01 -0.10 -0.04 2.02 2.03 1hqoA1 GLN 107 HG2 0.14 0.01 -0.01 -0.04 2.40 2.50 1hqoA1 GLN 107 HG3 0.12 0.01 0.02 -0.04 2.39 2.50 1hqoA1 GLN 107 HE21 0.31 -0.01 0.02 -0.04 6.97 7.25 1hqoA1 GLN 107 HE22 0.15 0.01 0.01 -0.04 7.69 7.82 1hqoA1 GLU 108 H 0.05 0.11 0.07 -0.55 8.60 8.29 1hqoA1 GLU 108 HA 0.05 0.19 0.80 -0.75 4.29 4.57 1hqoA1 GLU 108 HB2 0.01 -0.06 0.16 -0.04 2.09 2.16 1hqoA1 GLU 108 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1hqoA1 GLU 108 HG2 0.03 0.16 -0.06 -0.04 2.34 2.42 1hqoA1 GLU 108 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 1hqoA1 GLN 109 H 0.05 0.22 -0.07 -0.55 8.47 8.13 1hqoA1 GLN 109 HA -0.08 0.11 0.52 -0.75 4.36 4.16 1hqoA1 GLN 109 HB2 0.11 0.00 0.03 -0.04 2.15 2.25 1hqoA1 GLN 109 HB3 -0.10 0.04 -0.05 -0.04 2.02 1.87 1hqoA1 GLN 109 HG2 0.21 0.06 -0.12 -0.04 2.40 2.51 1hqoA1 GLN 109 HG3 0.29 -0.02 -0.07 -0.04 2.39 2.54 1hqoA1 GLN 109 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1hqoA1 GLN 109 HE22 0.06 0.02 -0.06 -0.04 7.69 7.68 1hqoA1 PRO 110 HA -0.13 0.00 0.41 -0.51 4.44 4.22 1hqoA1 PRO 110 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 1hqoA1 PRO 110 HB3 -0.07 0.01 0.04 -0.04 2.02 1.97 1hqoA1 PRO 110 HG2 -0.05 0.01 0.09 -0.04 2.03 2.05 1hqoA1 PRO 110 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 1hqoA1 PRO 110 HD2 -0.10 0.03 0.23 -0.04 3.68 3.80 1hqoA1 PRO 110 HD3 -0.07 0.49 0.40 -0.04 3.65 4.43 1hqoA1 LEU 111 H -0.09 0.12 0.10 -0.55 8.37 7.96 1hqoA1 LEU 111 HA -0.01 0.04 0.10 -0.75 4.35 3.72 1hqoA1 LEU 111 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.69 1hqoA1 LEU 111 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 1hqoA1 LEU 111 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 1hqoA1 LEU 111 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1hqoA1 LEU 111 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1hqoA1 GLU 112 H -0.06 0.94 0.24 -0.55 8.60 9.18 1hqoA1 GLU 112 HA -0.05 0.11 0.75 -0.75 4.29 4.35 1hqoA1 GLU 112 HB2 -0.03 -0.03 -0.24 -0.04 2.09 1.76 1hqoA1 GLU 112 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 1hqoA1 GLU 112 HG2 -0.02 -0.06 0.08 -0.04 2.34 2.29 1hqoA1 GLU 112 HG3 -0.03 0.07 0.13 -0.04 2.34 2.47 1hqoA1 GLY 113 H -0.17 0.09 0.17 -0.55 8.43 7.98 1hqoA1 GLY 113 HA2 -0.12 -0.02 0.43 -0.51 4.01 3.78 1hqoA1 GLY 113 HA3 0.10 0.17 0.73 -0.51 4.01 4.49 1hqoA1 TYR 114 H 0.24 0.39 0.40 -0.55 8.29 8.78 1hqoA1 TYR 114 HA -0.15 0.18 0.84 -0.75 4.56 4.68 1hqoA1 TYR 114 HB2 0.07 -0.07 -0.11 -0.04 3.06 2.91 1hqoA1 TYR 114 HB3 -0.05 0.03 -0.01 -0.04 2.98 2.90 1hqoA1 TYR 114 HD2 0.01 0.11 -0.19 -0.04 7.15 7.04 1hqoA1 TYR 114 HE2 -0.26 -0.04 -0.06 -0.04 6.85 6.45 1hqoA1 THR 115 H -0.04 0.41 0.35 -0.55 8.28 8.45 1hqoA1 THR 115 HA 0.07 0.18 1.08 -0.75 4.39 4.97 1hqoA1 THR 115 HB 0.15 -0.05 0.11 -0.04 4.32 4.49 1hqoA1 THR 115 HG23 -0.32 -0.00 -0.15 -0.04 1.22 0.70 1hqoA1 LEU 116 H -0.11 0.80 0.43 -0.55 8.37 8.94 1hqoA1 LEU 116 HA -0.02 0.30 1.17 -0.75 4.35 5.05 1hqoA1 LEU 116 HB2 -0.15 0.01 -0.13 -0.04 1.64 1.34 1hqoA1 LEU 116 HB3 -0.13 -0.00 0.07 -0.04 1.64 1.54 1hqoA1 LEU 116 HG -0.20 -0.10 -0.43 -0.04 1.64 0.86 1hqoA1 LEU 116 HD13 -0.08 0.04 -0.10 -0.04 0.93 0.76 1hqoA1 LEU 116 HD23 -0.30 0.01 -0.16 -0.04 0.89 0.40 1hqoA1 PHE 117 H 0.25 0.79 0.34 -0.55 8.34 9.16 1hqoA1 PHE 117 HA -0.08 0.28 0.96 -0.75 4.62 5.03 1hqoA1 PHE 117 HB2 0.28 -0.04 0.23 -0.04 3.15 3.58 1hqoA1 PHE 117 HB3 0.04 0.01 0.01 -0.04 3.06 3.09 1hqoA1 PHE 117 HD2 -0.03 0.05 -0.10 -0.04 7.28 7.16 1hqoA1 PHE 117 HE2 0.06 -0.00 -0.10 -0.04 7.38 7.30 1hqoA1 PHE 117 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 1hqoA1 SER 118 H -0.23 0.48 0.16 -0.55 8.46 8.32 1hqoA1 SER 118 HA 0.04 0.13 0.88 -0.75 4.49 4.79 1hqoA1 SER 118 HB2 -0.23 0.04 -0.18 -0.04 3.95 3.54 1hqoA1 SER 118 HB3 -0.52 0.04 -0.11 -0.04 3.93 3.30 1hqoA1 HIS 119 H 0.08 0.29 0.16 -0.55 8.41 8.40 1hqoA1 HIS 119 HA 0.31 0.06 0.78 -0.75 4.63 5.02 1hqoA1 HIS 119 HB2 0.12 0.12 -0.12 -0.04 3.26 3.34 1hqoA1 HIS 119 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.16 1hqoA1 HIS 119 HD2 0.28 0.03 0.06 -0.04 6.97 7.30 1hqoA1 HIS 119 HE1 -0.02 0.10 -0.01 -0.04 7.75 7.78 1hqoA1 ARG 120 H -0.24 0.17 0.15 -0.55 8.46 7.99 1hqoA1 ARG 120 HA 0.05 0.09 0.35 -0.75 4.34 4.07 1hqoA1 ARG 120 HB2 -0.27 -0.03 0.10 -0.04 1.90 1.66 1hqoA1 ARG 120 HB3 -0.17 0.11 0.07 -0.04 1.80 1.78 1hqoA1 ARG 120 HG2 -1.38 0.02 0.08 -0.04 1.67 0.34 1hqoA1 ARG 120 HG3 -0.60 -0.07 0.11 -0.04 1.67 1.07 1hqoA1 ARG 120 HD2 -0.28 -0.02 0.03 -0.04 3.22 2.91 1hqoA1 ARG 120 HD3 -0.28 0.07 0.04 -0.04 3.22 3.01 1hqoA1 SER 121 H 0.70 -0.04 -0.52 -0.55 8.46 8.05 1hqoA1 SER 121 HA 0.15 0.28 0.85 -0.75 4.49 5.02 1hqoA1 SER 121 HB2 0.14 -0.03 -0.07 -0.04 3.95 3.95 1hqoA1 SER 121 HB3 0.15 -0.04 0.07 -0.04 3.93 4.07 1hqoA1 ALA 122 H 0.29 0.53 -0.12 -0.55 8.40 8.56 1hqoA1 ALA 122 HA -0.06 0.29 0.94 -0.75 4.34 4.76 1hqoA1 ALA 122 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1hqoA1 PRO 123 HA -0.13 0.12 0.38 -0.51 4.44 4.30 1hqoA1 PRO 123 HB2 -2.27 0.00 -0.02 -0.04 2.28 -0.04 1hqoA1 PRO 123 HB3 -1.22 0.07 -0.22 -0.04 2.02 0.61 1hqoA1 PRO 123 HG2 -1.59 0.08 0.01 -0.04 2.03 0.48 1hqoA1 PRO 123 HG3 -0.60 0.12 -0.05 -0.04 2.03 1.46 1hqoA1 PRO 123 HD2 -0.49 0.06 0.19 -0.04 3.68 3.39 1hqoA1 PRO 123 HD3 -0.28 0.41 0.16 -0.04 3.65 3.89 1hqoA1 ASN 124 H 0.10 0.21 -0.13 -0.55 8.53 8.16 1hqoA1 ASN 124 HA 0.23 0.11 0.34 -0.75 4.76 4.68 1hqoA1 ASN 124 HB2 0.19 0.06 0.04 -0.04 2.88 3.13 1hqoA1 ASN 124 HB3 0.12 -0.04 0.08 -0.04 2.79 2.90 1hqoA1 ASN 124 HD21 0.12 0.05 0.04 -0.04 7.03 7.20 1hqoA1 ASN 124 HD22 0.21 0.07 0.04 -0.04 7.74 8.02 1hqoA1 GLY 125 H 0.01 0.23 -0.82 -0.55 8.43 7.31 1hqoA1 GLY 125 HA2 -0.06 0.06 0.51 -0.51 4.01 4.01 1hqoA1 GLY 125 HA3 -0.12 0.02 0.28 -0.51 4.01 3.67 1hqoA1 PHE 126 H 0.10 0.46 0.08 -0.55 8.34 8.43 1hqoA1 PHE 126 HA -0.03 0.02 0.36 -0.75 4.62 4.21 1hqoA1 PHE 126 HB2 -0.10 0.06 0.09 -0.04 3.15 3.16 1hqoA1 PHE 126 HB3 -0.05 0.02 0.02 -0.04 3.06 3.01 1hqoA1 PHE 126 HD2 -0.02 0.06 -0.12 -0.04 7.28 7.15 1hqoA1 PHE 126 HE2 0.07 0.04 -0.11 -0.04 7.38 7.33 1hqoA1 PHE 126 HZ 0.06 -0.00 0.05 -0.04 7.32 7.38 1hqoA1 LYS 127 H 0.04 0.23 -0.78 -0.55 8.42 7.35 1hqoA1 LYS 127 HA 0.02 0.10 0.40 -0.75 4.32 4.09 1hqoA1 LYS 127 HB2 0.10 0.07 0.01 -0.04 1.87 2.00 1hqoA1 LYS 127 HB3 0.04 0.16 0.05 -0.04 1.79 2.01 1hqoA1 LYS 127 HG2 -0.01 -0.06 -0.24 -0.04 1.46 1.10 1hqoA1 LYS 127 HG3 0.03 0.10 -0.06 -0.04 1.46 1.49 1hqoA1 LYS 127 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 1hqoA1 LYS 127 HD3 0.16 0.06 0.02 -0.04 1.68 1.88 1hqoA1 LYS 127 HE2 0.03 0.06 -0.00 -0.04 2.99 3.04 1hqoA1 LYS 127 HE3 -0.04 0.01 -0.16 -0.04 2.99 2.76 1hqoA1 VAL 128 H -0.06 0.38 -0.16 -0.55 8.24 7.85 1hqoA1 VAL 128 HA -0.11 0.04 0.40 -0.75 4.13 3.71 1hqoA1 VAL 128 HB -0.15 0.10 0.06 -0.04 2.12 2.09 1hqoA1 VAL 128 HG13 -0.17 -0.01 -0.20 -0.04 0.97 0.54 1hqoA1 VAL 128 HG23 -0.07 0.05 0.02 -0.04 0.95 0.92 1hqoA1 ALA 129 H -0.16 0.41 -0.24 -0.55 8.40 7.87 1hqoA1 ALA 129 HA -0.58 0.01 0.27 -0.75 4.34 3.29 1hqoA1 ALA 129 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.30 1hqoA1 ILE 130 H -0.03 0.53 -0.30 -0.55 8.25 7.90 1hqoA1 ILE 130 HA 0.00 0.05 0.32 -0.75 4.18 3.80 1hqoA1 ILE 130 HB -0.03 0.12 0.09 -0.04 1.89 2.03 1hqoA1 ILE 130 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 1hqoA1 ILE 130 HG13 0.06 0.19 0.08 -0.04 1.21 1.49 1hqoA1 ILE 130 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.57 1hqoA1 ILE 130 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.76 1hqoA1 VAL 131 H -0.10 0.38 -0.37 -0.55 8.24 7.60 1hqoA1 VAL 131 HA -0.12 0.00 0.29 -0.75 4.13 3.55 1hqoA1 VAL 131 HB -0.12 0.10 0.02 -0.04 2.12 2.08 1hqoA1 VAL 131 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 1hqoA1 VAL 131 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.82 1hqoA1 LEU 132 H -0.19 0.46 -0.35 -0.55 8.37 7.75 1hqoA1 LEU 132 HA -0.06 -0.01 0.35 -0.75 4.35 3.88 1hqoA1 LEU 132 HB2 -0.55 0.09 0.11 -0.04 1.64 1.25 1hqoA1 LEU 132 HB3 -0.03 0.06 -0.15 -0.04 1.64 1.47 1hqoA1 LEU 132 HG -0.29 0.11 -0.12 -0.04 1.64 1.30 1hqoA1 LEU 132 HD13 -0.65 -0.03 -0.24 -0.04 0.93 -0.03 1hqoA1 LEU 132 HD23 -0.20 -0.02 -0.17 -0.04 0.89 0.47 1hqoA1 SER 133 H 0.03 0.65 -0.06 -0.55 8.46 8.53 1hqoA1 SER 133 HA 0.13 0.08 0.24 -0.75 4.49 4.19 1hqoA1 SER 133 HB2 0.05 0.12 0.09 -0.04 3.95 4.17 1hqoA1 SER 133 HB3 0.06 -0.09 0.03 -0.04 3.93 3.88 1hqoA1 GLU 134 H -0.08 0.54 -0.34 -0.55 8.60 8.17 1hqoA1 GLU 134 HA -0.08 -0.02 0.41 -0.75 4.29 3.85 1hqoA1 GLU 134 HB2 -0.09 0.14 0.00 -0.04 2.09 2.10 1hqoA1 GLU 134 HB3 -0.15 0.03 -0.07 -0.04 1.99 1.76 1hqoA1 GLU 134 HG2 -0.14 -0.05 -0.07 -0.04 2.34 2.04 1hqoA1 GLU 134 HG3 -0.14 0.01 0.04 -0.04 2.34 2.21 1hqoA1 LEU 135 H -0.22 0.50 -0.47 -0.55 8.37 7.64 1hqoA1 LEU 135 HA -0.60 0.09 0.80 -0.75 4.35 3.89 1hqoA1 LEU 135 HB2 -0.54 0.19 0.15 -0.04 1.64 1.39 1hqoA1 LEU 135 HB3 -1.09 -0.12 0.11 -0.04 1.64 0.50 1hqoA1 LEU 135 HG -0.33 0.08 -0.09 -0.04 1.64 1.26 1hqoA1 LEU 135 HD13 -0.24 -0.03 -0.16 -0.04 0.93 0.46 1hqoA1 LEU 135 HD23 -0.76 0.02 -0.09 -0.04 0.89 0.01 1hqoA1 GLY 136 H -0.12 0.32 -0.30 -0.55 8.43 7.79 1hqoA1 GLY 136 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1hqoA1 GLY 136 HA3 -0.00 0.09 0.61 -0.51 4.01 4.20 1hqoA1 PHE 137 H -0.38 0.14 -0.51 -0.55 8.34 7.04 1hqoA1 PHE 137 HA 0.25 -0.05 0.29 -0.75 4.62 4.35 1hqoA1 PHE 137 HB2 0.03 -0.02 -0.08 -0.04 3.15 3.04 1hqoA1 PHE 137 HB3 0.32 -0.00 -0.13 -0.04 3.06 3.20 1hqoA1 PHE 137 HD2 -0.00 -0.04 -0.03 -0.04 7.28 7.17 1hqoA1 PHE 137 HE2 0.08 -0.00 -0.00 -0.04 7.38 7.41 1hqoA1 PHE 137 HZ 0.22 -0.01 -0.11 -0.04 7.32 7.38 1hqoA1 HIS 138 H 0.47 0.04 0.17 -0.55 8.41 8.55 1hqoA1 HIS 138 HA 0.12 0.17 0.70 -0.75 4.63 4.86 1hqoA1 HIS 138 HB2 0.12 0.03 0.12 -0.04 3.26 3.49 1hqoA1 HIS 138 HB3 0.12 -0.09 0.14 -0.04 3.20 3.33 1hqoA1 HIS 138 HD2 0.03 -0.02 -0.14 -0.04 6.97 6.80 1hqoA1 HIS 138 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 1hqoA1 TYR 139 H -0.56 0.28 0.22 -0.55 8.29 7.67 1hqoA1 TYR 139 HA 0.08 0.25 0.97 -0.75 4.56 5.10 1hqoA1 TYR 139 HB2 0.02 -0.02 -0.11 -0.04 3.06 2.92 1hqoA1 TYR 139 HB3 0.10 -0.00 -0.40 -0.04 2.98 2.64 1hqoA1 TYR 139 HD2 -0.04 0.09 -0.41 -0.04 7.15 6.74 1hqoA1 TYR 139 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.60 1hqoA1 ASN 140 H 0.14 0.52 0.43 -0.55 8.53 9.07 1hqoA1 ASN 140 HA -0.13 0.18 0.96 -0.75 4.76 5.02 1hqoA1 ASN 140 HB2 -0.02 0.04 -0.02 -0.04 2.88 2.84 1hqoA1 ASN 140 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.81 1hqoA1 ASN 140 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1hqoA1 ASN 140 HD22 -0.05 -0.05 -0.12 -0.04 7.74 7.48 1hqoA1 THR 141 H -0.07 0.21 0.18 -0.55 8.28 8.05 1hqoA1 THR 141 HA -0.22 0.25 1.12 -0.75 4.39 4.79 1hqoA1 THR 141 HB -0.18 -0.05 0.13 -0.04 4.32 4.18 1hqoA1 THR 141 HG23 -1.02 -0.02 -0.27 -0.04 1.22 -0.12 1hqoA1 ILE 142 H -0.45 0.86 0.37 -0.55 8.25 8.48 1hqoA1 ILE 142 HA -0.17 0.13 0.93 -0.75 4.18 4.31 1hqoA1 ILE 142 HB -0.80 -0.03 0.14 -0.04 1.89 1.16 1hqoA1 ILE 142 HG12 -0.17 0.03 -0.09 -0.04 1.49 1.22 1hqoA1 ILE 142 HG13 -0.38 -0.04 -0.22 -0.04 1.21 0.52 1hqoA1 ILE 142 HG23 -0.03 0.04 -0.07 -0.04 0.93 0.83 1hqoA1 ILE 142 HD13 -0.42 -0.00 -0.08 -0.04 0.88 0.33 1hqoA1 PHE 143 H 0.07 0.13 0.10 -0.55 8.34 8.09 1hqoA1 PHE 143 HA -0.05 0.18 0.57 -0.75 4.62 4.57 1hqoA1 PHE 143 HB2 -0.06 0.03 0.06 -0.04 3.15 3.14 1hqoA1 PHE 143 HB3 -0.10 -0.07 0.11 -0.04 3.06 2.95 1hqoA1 PHE 143 HD2 -0.09 -0.09 -0.12 -0.04 7.28 6.94 1hqoA1 PHE 143 HE2 -0.14 0.03 -0.19 -0.04 7.38 7.04 1hqoA1 PHE 143 HZ -0.08 0.03 -0.04 -0.04 7.32 7.19 1hqoA1 LEU 144 H 0.18 0.20 0.29 -0.55 8.37 8.49 1hqoA1 LEU 144 HA 0.04 0.18 0.75 -0.75 4.35 4.57 1hqoA1 LEU 144 HB2 0.17 -0.04 -0.09 -0.04 1.64 1.64 1hqoA1 LEU 144 HB3 -0.09 -0.05 -0.18 -0.04 1.64 1.28 1hqoA1 LEU 144 HG 0.03 0.12 -0.28 -0.04 1.64 1.46 1hqoA1 LEU 144 HD13 -0.51 -0.01 -0.16 -0.04 0.93 0.21 1hqoA1 LEU 144 HD23 -0.05 0.08 -0.15 -0.04 0.89 0.73 1hqoA1 ASP 145 H 0.03 0.22 0.07 -0.55 8.40 8.17 1hqoA1 ASP 145 HA 0.14 0.19 0.86 -0.75 4.63 5.06 1hqoA1 ASP 145 HB2 0.04 0.12 0.06 -0.04 2.71 2.90 1hqoA1 ASP 145 HB3 0.05 -0.06 0.16 -0.04 2.70 2.81 1hqoA1 PHE 146 H 0.46 0.27 0.14 -0.55 8.34 8.65 1hqoA1 PHE 146 HA 0.01 0.09 0.58 -0.75 4.62 4.55 1hqoA1 PHE 146 HB2 -0.02 0.00 0.12 -0.04 3.15 3.21 1hqoA1 PHE 146 HB3 -0.14 0.09 0.01 -0.04 3.06 2.98 1hqoA1 PHE 146 HD2 -0.16 -0.00 -0.07 -0.04 7.28 7.01 1hqoA1 PHE 146 HE2 -0.13 0.10 -0.04 -0.04 7.38 7.27 1hqoA1 PHE 146 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1hqoA1 ASN 147 H 0.17 0.05 -0.08 -0.55 8.53 8.12 1hqoA1 ASN 147 HA 0.11 0.22 0.59 -0.75 4.76 4.93 1hqoA1 ASN 147 HB2 0.08 -0.04 0.06 -0.04 2.88 2.94 1hqoA1 ASN 147 HB3 0.07 0.08 0.06 -0.04 2.79 2.96 1hqoA1 ASN 147 HD21 0.10 0.07 0.02 -0.04 7.03 7.18 1hqoA1 ASN 147 HD22 0.09 -0.02 0.04 -0.04 7.74 7.81 1hqoA1 LEU 148 H 0.08 -0.02 -0.29 -0.55 8.37 7.59 1hqoA1 LEU 148 HA 0.03 0.21 0.59 -0.75 4.35 4.43 1hqoA1 LEU 148 HB2 0.03 -0.07 0.05 -0.04 1.64 1.60 1hqoA1 LEU 148 HB3 0.02 0.07 0.18 -0.04 1.64 1.86 1hqoA1 LEU 148 HG 0.04 -0.09 0.02 -0.04 1.64 1.57 1hqoA1 LEU 148 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1hqoA1 LEU 148 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1hqoA1 GLY 149 H 0.08 0.11 -1.07 -0.55 8.43 7.01 1hqoA1 GLY 149 HA2 0.16 0.11 0.28 -0.51 4.01 4.05 1hqoA1 GLY 149 HA3 -0.02 0.10 0.24 -0.51 4.01 3.83 1hqoA1 GLU 150 H -0.01 0.26 -0.39 -0.55 8.60 7.91 1hqoA1 GLU 150 HA -0.12 0.14 0.47 -0.75 4.29 4.03 1hqoA1 GLU 150 HB2 -0.08 0.03 0.19 -0.04 2.09 2.19 1hqoA1 GLU 150 HB3 -0.04 0.09 0.10 -0.04 1.99 2.10 1hqoA1 GLU 150 HG2 -0.01 0.27 0.17 -0.04 2.34 2.72 1hqoA1 GLU 150 HG3 -0.07 0.05 -0.06 -0.04 2.34 2.22 1hqoA1 HIS 151 H -0.10 0.07 -0.80 -0.55 8.41 7.04 1hqoA1 HIS 151 HA -0.47 0.16 0.59 -0.75 4.63 4.15 1hqoA1 HIS 151 HB2 -0.48 0.08 -0.03 -0.04 3.26 2.79 1hqoA1 HIS 151 HB3 -0.96 -0.11 -0.15 -0.04 3.20 1.94 1hqoA1 HIS 151 HD2 -0.12 0.21 -0.05 -0.04 6.97 6.97 1hqoA1 HIS 151 HE1 -0.11 0.08 0.06 -0.04 7.75 7.74 1hqoA1 ARG 152 H -0.45 0.52 -0.14 -0.55 8.46 7.84 1hqoA1 ARG 152 HA -0.31 0.19 0.68 -0.75 4.34 4.15 1hqoA1 ARG 152 HB2 -0.30 0.20 0.15 -0.04 1.90 1.90 1hqoA1 ARG 152 HB3 -0.21 -0.03 0.14 -0.04 1.80 1.66 1hqoA1 ARG 152 HG2 -1.00 -0.08 -0.06 -0.04 1.67 0.49 1hqoA1 ARG 152 HG3 -0.24 -0.01 0.03 -0.04 1.67 1.41 1hqoA1 ARG 152 HD2 -0.16 -0.02 0.03 -0.04 3.22 3.03 1hqoA1 ARG 152 HD3 -0.29 0.08 0.00 -0.04 3.22 2.98 1hqoA1 ALA 153 H -0.19 0.11 -0.51 -0.55 8.40 7.26 1hqoA1 ALA 153 HA -0.17 0.13 0.41 -0.75 4.34 3.95 1hqoA1 ALA 153 HB3 -0.25 0.01 0.13 -0.04 1.41 1.26 1hqoA1 PRO 154 HA -0.10 0.06 0.26 -0.51 4.44 4.15 1hqoA1 PRO 154 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 1hqoA1 PRO 154 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 1hqoA1 PRO 154 HG2 -0.08 -0.01 0.04 -0.04 2.03 1.95 1hqoA1 PRO 154 HG3 -0.06 0.05 0.09 -0.04 2.03 2.06 1hqoA1 PRO 154 HD2 -0.13 -0.01 0.28 -0.04 3.68 3.78 1hqoA1 PRO 154 HD3 -0.10 0.31 0.32 -0.04 3.65 4.14 1hqoA1 GLU 155 H -0.13 0.05 -0.57 -0.55 8.60 7.41 1hqoA1 GLU 155 HA -0.07 0.16 0.63 -0.75 4.29 4.27 1hqoA1 GLU 155 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.01 1hqoA1 GLU 155 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.84 1hqoA1 GLU 155 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.23 1hqoA1 GLU 155 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 1hqoA1 PHE 156 H -0.03 0.63 0.15 -0.55 8.34 8.54 1hqoA1 PHE 156 HA -0.33 0.08 0.51 -0.75 4.62 4.12 1hqoA1 PHE 156 HB2 -0.29 -0.03 0.08 -0.04 3.15 2.87 1hqoA1 PHE 156 HB3 -0.23 0.08 0.02 -0.04 3.06 2.89 1hqoA1 PHE 156 HD2 -0.63 0.14 -0.09 -0.04 7.28 6.66 1hqoA1 PHE 156 HE2 -0.24 -0.01 -0.16 -0.04 7.38 6.93 1hqoA1 PHE 156 HZ 0.05 0.00 -0.26 -0.04 7.32 7.07 1hqoA1 VAL 157 H -0.09 0.31 -0.37 -0.55 8.24 7.55 1hqoA1 VAL 157 HA -0.32 0.13 0.15 -0.75 4.13 3.33 1hqoA1 VAL 157 HB -0.14 0.03 -0.17 -0.04 2.12 1.81 1hqoA1 VAL 157 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.65 1hqoA1 VAL 157 HG23 -0.10 0.02 -0.31 -0.04 0.95 0.52 1hqoA1 SER 158 H -0.20 0.08 -1.03 -0.55 8.46 6.77 1hqoA1 SER 158 HA -0.19 0.04 0.37 -0.75 4.49 3.95 1hqoA1 SER 158 HB2 -0.11 0.14 0.14 -0.04 3.95 4.07 1hqoA1 SER 158 HB3 -0.12 0.10 0.01 -0.04 3.93 3.87 1hqoA1 VAL 159 H -0.33 0.30 -0.23 -0.55 8.24 7.43 1hqoA1 VAL 159 HA -0.20 0.12 0.62 -0.75 4.13 3.91 1hqoA1 VAL 159 HB -0.14 -0.10 -0.01 -0.04 2.12 1.83 1hqoA1 VAL 159 HG13 -0.09 0.02 -0.01 -0.04 0.97 0.85 1hqoA1 VAL 159 HG23 -0.47 0.00 0.03 -0.04 0.95 0.47 1hqoA1 ASN 160 H -0.62 0.47 -0.31 -0.55 8.53 7.51 1hqoA1 ASN 160 HA -0.46 0.12 0.79 -0.75 4.76 4.45 1hqoA1 ASN 160 HB2 -0.73 -0.03 -0.14 -0.04 2.88 1.94 1hqoA1 ASN 160 HB3 -1.08 0.02 0.02 -0.04 2.79 1.71 1hqoA1 ASN 160 HD21 0.21 0.92 -0.13 -0.04 7.03 7.99 1hqoA1 ASN 160 HD22 0.15 -0.10 -0.31 -0.04 7.74 7.44 1hqoA1 PRO 161 HA -0.41 0.23 0.41 -0.51 4.44 4.16 1hqoA1 PRO 161 HB2 -0.60 -0.03 -0.02 -0.04 2.28 1.59 1hqoA1 PRO 161 HB3 -0.51 0.07 0.08 -0.04 2.02 1.62 1hqoA1 PRO 161 HG2 -2.82 -0.07 0.03 -0.04 2.03 -0.88 1hqoA1 PRO 161 HG3 -1.30 0.03 0.02 -0.04 2.03 0.75 1hqoA1 PRO 161 HD2 -1.73 0.15 0.00 -0.04 3.68 2.06 1hqoA1 PRO 161 HD3 -0.79 0.27 -0.25 -0.04 3.65 2.84 1hqoA1 ASN 162 H -0.44 0.05 -0.43 -0.55 8.53 7.17 1hqoA1 ASN 162 HA -0.09 0.16 0.57 -0.75 4.76 4.65 1hqoA1 ASN 162 HB2 0.21 -0.03 0.03 -0.04 2.88 3.05 1hqoA1 ASN 162 HB3 0.19 0.05 0.04 -0.04 2.79 3.04 1hqoA1 ASN 162 HD21 0.10 -0.02 -0.03 -0.04 7.03 7.04 1hqoA1 ASN 162 HD22 0.18 0.08 -0.03 -0.04 7.74 7.92 1hqoA1 ALA 163 H -0.11 0.41 -0.18 -0.55 8.40 7.97 1hqoA1 ALA 163 HA 0.11 0.08 0.23 -0.75 4.34 4.00 1hqoA1 ALA 163 HB3 0.10 0.07 0.06 -0.04 1.41 1.60 1hqoA1 ARG 164 H 0.16 0.08 -0.35 -0.55 8.46 7.79 1hqoA1 ARG 164 HA 0.32 0.14 0.99 -0.75 4.34 5.03 1hqoA1 ARG 164 HB2 0.15 -0.03 -0.03 -0.04 1.90 1.94 1hqoA1 ARG 164 HB3 0.11 0.06 -0.01 -0.04 1.80 1.92 1hqoA1 ARG 164 HG2 0.12 0.13 -0.30 -0.04 1.67 1.58 1hqoA1 ARG 164 HG3 0.07 -0.03 -0.06 -0.04 1.67 1.61 1hqoA1 ARG 164 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 1hqoA1 ARG 164 HD3 0.21 0.16 -0.03 -0.04 3.22 3.51 1hqoA1 VAL 165 H 0.27 0.06 0.06 -0.55 8.24 8.08 1hqoA1 VAL 165 HA 0.30 0.13 0.38 -0.75 4.13 4.18 1hqoA1 VAL 165 HB 0.15 -0.06 0.03 -0.04 2.12 2.19 1hqoA1 VAL 165 HG13 0.12 0.01 -0.04 -0.04 0.97 1.01 1hqoA1 VAL 165 HG23 0.38 0.04 -0.23 -0.04 0.95 1.10 1hqoA1 PRO 166 HA 0.17 0.30 0.49 -0.51 4.44 4.89 1hqoA1 PRO 166 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1hqoA1 PRO 166 HB3 0.01 -0.11 0.04 -0.04 2.02 1.93 1hqoA1 PRO 166 HG2 0.02 -0.03 -0.15 -0.04 2.03 1.83 1hqoA1 PRO 166 HG3 0.01 0.20 -0.09 -0.04 2.03 2.10 1hqoA1 PRO 166 HD2 0.07 0.01 0.36 -0.04 3.68 4.07 1hqoA1 PRO 166 HD3 0.06 -0.06 -0.24 -0.04 3.65 3.37 1hqoA1 ALA 167 H 0.22 0.39 0.29 -0.55 8.40 8.74 1hqoA1 ALA 167 HA 0.16 0.19 0.73 -0.75 4.34 4.67 1hqoA1 ALA 167 HB3 0.24 0.02 -0.05 -0.04 1.41 1.58 1hqoA1 LEU 168 H 0.08 0.71 0.29 -0.55 8.37 8.90 1hqoA1 LEU 168 HA 0.11 0.31 1.24 -0.75 4.35 5.25 1hqoA1 LEU 168 HB2 -0.03 -0.07 -0.11 -0.04 1.64 1.40 1hqoA1 LEU 168 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.63 1hqoA1 LEU 168 HG 0.07 0.08 -0.27 -0.04 1.64 1.48 1hqoA1 LEU 168 HD13 -0.08 0.01 -0.20 -0.04 0.93 0.62 1hqoA1 LEU 168 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.53 1hqoA1 ILE 169 H 0.08 0.58 0.31 -0.55 8.25 8.67 1hqoA1 ILE 169 HA -0.00 0.43 0.91 -0.75 4.18 4.76 1hqoA1 ILE 169 HB -0.07 -0.13 0.18 -0.04 1.89 1.83 1hqoA1 ILE 169 HG12 0.10 0.12 -0.19 -0.04 1.49 1.49 1hqoA1 ILE 169 HG13 0.22 -0.13 -0.32 -0.04 1.21 0.94 1hqoA1 ILE 169 HG23 -0.11 0.01 -0.33 -0.04 0.93 0.46 1hqoA1 ILE 169 HD13 0.45 -0.01 -0.10 -0.04 0.88 1.19 1hqoA1 ASP 170 H -0.03 0.97 0.20 -0.55 8.40 9.00 1hqoA1 ASP 170 HA -0.01 0.14 0.75 -0.75 4.63 4.76 1hqoA1 ASP 170 HB2 0.22 -0.01 0.01 -0.04 2.71 2.89 1hqoA1 ASP 170 HB3 0.06 -0.00 0.19 -0.04 2.70 2.90 1hqoA1 HIS 171 H -0.50 0.37 -0.02 -0.55 8.41 7.71 1hqoA1 HIS 171 HA -0.02 -0.12 0.37 -0.75 4.63 4.11 1hqoA1 HIS 171 HB2 -0.13 0.02 -0.36 -0.04 3.26 2.76 1hqoA1 HIS 171 HB3 -0.04 -0.10 -0.27 -0.04 3.20 2.75 1hqoA1 HIS 171 HD2 -0.03 0.07 -0.48 -0.04 6.97 6.49 1hqoA1 HIS 171 HE1 0.09 -0.04 -0.09 -0.04 7.75 7.67 1hqoA1 GLY 172 H -0.19 0.16 -0.21 -0.55 8.43 7.64 1hqoA1 GLY 172 HA2 -0.04 0.18 0.22 -0.51 4.01 3.86 1hqoA1 GLY 172 HA3 -0.10 -0.03 0.21 -0.51 4.01 3.57 1hqoA1 ASP 174 HA 0.03 -0.04 0.22 -0.75 4.63 4.10 1hqoA1 ASP 174 HB2 0.02 -0.05 0.09 -0.04 2.71 2.74 1hqoA1 ASP 174 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1hqoA1 ASN 175 H 0.08 0.31 0.21 -0.55 8.53 8.58 1hqoA1 ASN 175 HA 0.10 -0.09 0.03 -0.75 4.76 4.04 1hqoA1 ASN 175 HB2 0.07 0.09 -0.42 -0.04 2.88 2.58 1hqoA1 ASN 175 HB3 0.09 -0.04 0.15 -0.04 2.79 2.95 1hqoA1 ASN 175 HD21 0.13 0.02 -0.01 -0.04 7.03 7.13 1hqoA1 ASN 175 HD22 0.13 -0.00 -0.02 -0.04 7.74 7.81 1hqoA1 LEU 176 H 0.01 0.33 -0.20 -0.55 8.37 7.97 1hqoA1 LEU 176 HA 0.01 0.09 0.46 -0.75 4.35 4.16 1hqoA1 LEU 176 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 1hqoA1 LEU 176 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.65 1hqoA1 LEU 176 HG -0.10 -0.03 -0.43 -0.04 1.64 1.04 1hqoA1 LEU 176 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1hqoA1 LEU 176 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1hqoA1 SER 177 H 0.02 0.20 0.21 -0.55 8.46 8.35 1hqoA1 SER 177 HA 0.03 0.33 1.09 -0.75 4.49 5.18 1hqoA1 SER 177 HB2 0.02 0.00 -0.04 -0.04 3.95 3.89 1hqoA1 SER 177 HB3 0.04 0.01 0.22 -0.04 3.93 4.16 1hqoA1 ILE 178 H -0.01 0.72 0.33 -0.55 8.25 8.74 1hqoA1 ILE 178 HA -0.13 0.14 0.87 -0.75 4.18 4.31 1hqoA1 ILE 178 HB -0.15 -0.04 0.12 -0.04 1.89 1.77 1hqoA1 ILE 178 HG12 -0.58 -0.00 -0.06 -0.04 1.49 0.80 1hqoA1 ILE 178 HG13 -0.32 0.06 -0.19 -0.04 1.21 0.72 1hqoA1 ILE 178 HG23 -0.27 -0.01 -0.23 -0.04 0.93 0.38 1hqoA1 ILE 178 HD13 -0.37 0.03 -0.10 -0.04 0.88 0.40 1hqoA1 TRP 179 H -0.82 0.15 0.10 -0.55 7.97 6.86 1hqoA1 TRP 179 HA -0.04 0.23 1.16 -0.75 4.62 5.21 1hqoA1 TRP 179 HB2 -0.08 -0.02 0.25 -0.04 3.23 3.34 1hqoA1 TRP 179 HB3 -0.12 0.13 0.08 -0.04 3.23 3.28 1hqoA1 TRP 179 HD1 -0.09 0.18 -0.04 -0.04 7.22 7.22 1hqoA1 TRP 179 HE1 -0.06 0.04 0.07 -0.04 10.20 10.20 1hqoA1 TRP 179 HE3 -0.05 0.01 -0.05 -0.04 7.59 7.46 1hqoA1 TRP 179 HZ2 -0.04 0.02 0.01 -0.04 7.44 7.38 1hqoA1 TRP 179 HZ3 -0.03 0.00 -0.04 -0.04 7.13 7.02 1hqoA1 TRP 179 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.10 1hqoA1 GLU 180 H -0.36 0.11 -0.04 -0.55 8.60 7.76 1hqoA1 GLU 180 HA -0.07 0.32 0.84 -0.75 4.29 4.63 1hqoA1 GLU 180 HB2 -0.48 -0.06 0.11 -0.04 2.09 1.61 1hqoA1 GLU 180 HB3 -0.24 -0.13 0.02 -0.04 1.99 1.60 1hqoA1 GLU 180 HG2 -0.38 0.10 -0.18 -0.04 2.34 1.84 1hqoA1 GLU 180 HG3 -0.39 0.00 -0.02 -0.04 2.34 1.90 1hqoA1 SER 181 H -0.04 0.30 0.09 -0.55 8.46 8.26 1hqoA1 SER 181 HA -0.07 0.08 0.29 -0.75 4.49 4.04 1hqoA1 SER 181 HB2 -0.02 0.06 0.06 -0.04 3.95 4.00 1hqoA1 SER 181 HB3 0.01 0.11 0.14 -0.04 3.93 4.14 1hqoA1 GLY 182 H -0.17 0.13 -0.19 -0.55 8.43 7.65 1hqoA1 GLY 182 HA2 -0.18 0.11 0.47 -0.51 4.01 3.90 1hqoA1 GLY 182 HA3 -0.29 0.09 0.24 -0.51 4.01 3.54 1hqoA1 ALA 183 H -0.24 0.18 -0.18 -0.55 8.40 7.61 1hqoA1 ALA 183 HA -0.17 0.08 0.50 -0.75 4.34 4.00 1hqoA1 ALA 183 HB3 -0.28 0.02 0.07 -0.04 1.41 1.18 1hqoA1 ILE 184 H -0.16 0.45 -0.24 -0.55 8.25 7.75 1hqoA1 ILE 184 HA -0.09 0.06 0.40 -0.75 4.18 3.78 1hqoA1 ILE 184 HB -0.10 0.12 0.06 -0.04 1.89 1.92 1hqoA1 ILE 184 HG12 -0.09 0.04 -0.08 -0.04 1.49 1.32 1hqoA1 ILE 184 HG13 -0.13 0.04 -0.28 -0.04 1.21 0.81 1hqoA1 ILE 184 HG23 -0.09 -0.00 -0.18 -0.04 0.93 0.61 1hqoA1 ILE 184 HD13 -0.03 0.01 -0.32 -0.04 0.88 0.50 1hqoA1 LEU 185 H -0.13 0.44 -0.19 -0.55 8.37 7.95 1hqoA1 LEU 185 HA -0.12 0.07 0.39 -0.75 4.35 3.93 1hqoA1 LEU 185 HB2 -0.14 0.06 0.13 -0.04 1.64 1.64 1hqoA1 LEU 185 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.39 1hqoA1 LEU 185 HG -0.10 0.15 0.02 -0.04 1.64 1.67 1hqoA1 LEU 185 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1hqoA1 LEU 185 HD23 -0.10 -0.03 -0.12 -0.04 0.89 0.60 1hqoA1 LEU 186 H -0.17 0.45 -0.13 -0.55 8.37 7.98 1hqoA1 LEU 186 HA -0.47 0.01 0.42 -0.75 4.35 3.56 1hqoA1 LEU 186 HB2 -0.13 0.06 0.11 -0.04 1.64 1.64 1hqoA1 LEU 186 HB3 -0.17 -0.01 -0.02 -0.04 1.64 1.40 1hqoA1 LEU 186 HG -0.16 0.14 0.07 -0.04 1.64 1.64 1hqoA1 LEU 186 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1hqoA1 LEU 186 HD23 -0.34 -0.02 -0.03 -0.04 0.89 0.46 1hqoA1 HIS 187 H -0.03 0.43 -0.41 -0.55 8.41 7.85 1hqoA1 HIS 187 HA -0.09 0.01 0.41 -0.75 4.63 4.21 1hqoA1 HIS 187 HB2 -0.10 0.09 0.13 -0.04 3.26 3.34 1hqoA1 HIS 187 HB3 -0.11 0.10 0.20 -0.04 3.20 3.35 1hqoA1 HIS 187 HD2 -0.06 0.00 -0.11 -0.04 6.97 6.76 1hqoA1 HIS 187 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 1hqoA1 LEU 188 H -0.01 0.61 -0.01 -0.55 8.37 8.41 1hqoA1 LEU 188 HA -0.04 0.00 0.30 -0.75 4.35 3.86 1hqoA1 LEU 188 HB2 -0.07 0.06 0.08 -0.04 1.64 1.67 1hqoA1 LEU 188 HB3 0.11 0.01 -0.07 -0.04 1.64 1.64 1hqoA1 LEU 188 HG -0.06 0.18 0.06 -0.04 1.64 1.78 1hqoA1 LEU 188 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.56 1hqoA1 LEU 188 HD23 -0.26 -0.02 -0.08 -0.04 0.89 0.49 1hqoA1 VAL 189 H -0.22 0.56 -0.31 -0.55 8.24 7.72 1hqoA1 VAL 189 HA -0.12 0.08 0.45 -0.75 4.13 3.78 1hqoA1 VAL 189 HB -0.44 0.31 0.13 -0.04 2.12 2.09 1hqoA1 VAL 189 HG13 -1.67 -0.01 -0.09 -0.04 0.97 -0.84 1hqoA1 VAL 189 HG23 -0.18 -0.01 -0.06 -0.04 0.95 0.66 1hqoA1 ASN 190 H -0.29 0.65 -0.08 -0.55 8.53 8.27 1hqoA1 ASN 190 HA 0.09 -0.01 0.47 -0.75 4.76 4.55 1hqoA1 ASN 190 HB2 -0.10 0.23 0.21 -0.04 2.88 3.17 1hqoA1 ASN 190 HB3 0.05 -0.06 0.04 -0.04 2.79 2.78 1hqoA1 ASN 190 HD21 0.04 -0.10 0.00 -0.04 7.03 6.93 1hqoA1 ASN 190 HD22 -0.10 0.09 -0.03 -0.04 7.74 7.66 1hqoA1 LYS 191 H -0.06 0.48 -0.33 -0.55 8.42 7.95 1hqoA1 LYS 191 HA 0.01 0.07 0.59 -0.75 4.32 4.24 1hqoA1 LYS 191 HB2 -0.30 0.08 0.02 -0.04 1.87 1.62 1hqoA1 LYS 191 HB3 0.00 0.08 -0.02 -0.04 1.79 1.82 1hqoA1 LYS 191 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1hqoA1 LYS 191 HG3 -0.05 -0.02 0.07 -0.04 1.46 1.42 1hqoA1 LYS 191 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 1hqoA1 LYS 191 HD3 -0.26 -0.00 -0.06 -0.04 1.68 1.31 1hqoA1 LYS 191 HE2 -0.16 0.01 -0.06 -0.04 2.99 2.73 1hqoA1 LYS 191 HE3 -0.10 -0.00 -0.03 -0.04 2.99 2.82 1hqoA1 TYR 192 H 0.26 0.37 -0.23 -0.55 8.29 8.14 1hqoA1 TYR 192 HA 0.21 0.08 0.63 -0.75 4.56 4.73 1hqoA1 TYR 192 HB2 0.07 0.11 0.16 -0.04 3.06 3.36 1hqoA1 TYR 192 HB3 0.08 0.06 0.17 -0.04 2.98 3.25 1hqoA1 TYR 192 HD2 -0.13 0.02 0.03 -0.04 7.15 7.04 1hqoA1 TYR 192 HE2 -0.08 0.06 0.08 -0.04 6.85 6.86 1hqoA1 TYR 193 H 0.38 0.44 -0.07 -0.55 8.29 8.48 1hqoA1 TYR 193 HA 0.16 0.06 0.00 -0.75 4.56 4.03 1hqoA1 TYR 193 HB2 0.39 -0.02 -0.02 -0.04 3.06 3.37 1hqoA1 TYR 193 HB3 0.25 0.10 0.04 -0.04 2.98 3.33 1hqoA1 TYR 193 HD2 0.17 -0.03 -0.31 -0.04 7.15 6.94 1hqoA1 TYR 193 HE2 0.06 0.05 -0.04 -0.04 6.85 6.89 1hqoA1 LYS 194 H 0.12 0.24 -0.51 -0.55 8.42 7.72 1hqoA1 LYS 194 HA -0.20 0.05 0.48 -0.75 4.32 3.90 1hqoA1 LYS 194 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 1hqoA1 LYS 194 HB3 0.03 0.07 0.13 -0.04 1.79 1.97 1hqoA1 LYS 194 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1hqoA1 LYS 194 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.34 1hqoA1 LYS 194 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1hqoA1 LYS 194 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1hqoA1 LYS 194 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1hqoA1 LYS 194 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1hqoA1 GLU 195 H -0.01 0.33 -0.22 -0.55 8.60 8.16 1hqoA1 GLU 195 HA -0.05 0.10 0.61 -0.75 4.29 4.20 1hqoA1 GLU 195 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1hqoA1 GLU 195 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.01 1hqoA1 GLU 195 HG2 -0.00 -0.08 0.00 -0.04 2.34 2.22 1hqoA1 GLU 195 HG3 0.04 0.54 0.24 -0.04 2.34 3.12 1hqoA1 THR 196 H -0.16 0.38 -0.20 -0.55 8.28 7.76 1hqoA1 THR 196 HA -0.11 0.24 1.02 -0.75 4.39 4.78 1hqoA1 THR 196 HB -0.16 -0.03 0.18 -0.04 4.32 4.27 1hqoA1 THR 196 HG23 -0.49 0.03 -0.10 -0.04 1.22 0.63 1hqoA1 GLY 197 H -0.15 0.25 -0.25 -0.55 8.43 7.73 1hqoA1 GLY 197 HA2 -0.33 0.14 0.39 -0.51 4.01 3.70 1hqoA1 GLY 197 HA3 -0.09 -0.04 0.30 -0.51 4.01 3.67 1hqoA1 ASN 198 H 0.04 0.03 -1.00 -0.55 8.53 7.05 1hqoA1 ASN 198 HA 0.20 0.17 0.85 -0.75 4.76 5.22 1hqoA1 ASN 198 HB2 0.08 0.10 -0.00 -0.04 2.88 3.02 1hqoA1 ASN 198 HB3 0.12 -0.02 0.08 -0.04 2.79 2.93 1hqoA1 ASN 198 HD21 0.12 -0.03 -0.07 -0.04 7.03 7.01 1hqoA1 ASN 198 HD22 0.18 0.03 -0.02 -0.04 7.74 7.89 1hqoA1 PRO 199 HA 0.37 0.12 0.35 -0.51 4.44 4.77 1hqoA1 PRO 199 HB2 -0.15 -0.13 -0.26 -0.04 2.28 1.70 1hqoA1 PRO 199 HB3 -0.50 0.08 -0.17 -0.04 2.02 1.39 1hqoA1 PRO 199 HG2 0.00 0.04 -0.02 -0.04 2.03 2.02 1hqoA1 PRO 199 HG3 -0.10 -0.08 -0.01 -0.04 2.03 1.79 1hqoA1 PRO 199 HD2 0.16 0.11 0.15 -0.04 3.68 4.06 1hqoA1 PRO 199 HD3 0.39 0.27 0.07 -0.04 3.65 4.34 1hqoA1 LEU 200 H 0.33 0.48 0.15 -0.55 8.37 8.78 1hqoA1 LEU 200 HA 0.04 0.05 0.45 -0.75 4.35 4.13 1hqoA1 LEU 200 HB2 0.15 0.06 0.04 -0.04 1.64 1.85 1hqoA1 LEU 200 HB3 -0.34 0.03 0.07 -0.04 1.64 1.36 1hqoA1 LEU 200 HG -0.19 0.02 -0.06 -0.04 1.64 1.36 1hqoA1 LEU 200 HD13 -0.03 -0.04 0.05 -0.04 0.93 0.88 1hqoA1 LEU 200 HD23 -0.18 0.02 0.03 -0.04 0.89 0.72 1hqoA1 LEU 201 H -0.04 0.22 0.22 -0.55 8.37 8.22 1hqoA1 LEU 201 HA -0.07 0.33 0.50 -0.75 4.35 4.36 1hqoA1 LEU 201 HB2 -0.09 0.25 -0.04 -0.04 1.64 1.72 1hqoA1 LEU 201 HB3 -0.08 -0.22 0.09 -0.04 1.64 1.40 1hqoA1 LEU 201 HG -0.18 -0.00 -0.28 -0.04 1.64 1.14 1hqoA1 LEU 201 HD13 -0.20 0.00 -0.19 -0.04 0.93 0.50 1hqoA1 LEU 201 HD23 -0.17 0.02 -0.13 -0.04 0.89 0.56 1hqoA1 TRP 202 H 0.16 0.30 -0.75 -0.55 7.97 7.13 1hqoA1 TRP 202 HA -0.03 -0.02 0.62 -0.75 4.62 4.43 1hqoA1 TRP 202 HB2 -0.03 0.12 -0.34 -0.04 3.23 2.93 1hqoA1 TRP 202 HB3 -0.04 -0.01 -0.32 -0.04 3.23 2.81 1hqoA1 TRP 202 HD1 -0.09 0.01 -0.09 -0.04 7.22 7.01 1hqoA1 TRP 202 HE1 -0.04 0.00 -0.02 -0.04 10.20 10.10 1hqoA1 TRP 202 HE3 -0.00 0.01 0.08 -0.04 7.59 7.64 1hqoA1 TRP 202 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1hqoA1 TRP 202 HZ3 0.04 -0.08 -0.01 -0.04 7.13 7.05 1hqoA1 TRP 202 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 1hqoA1 SER 203 H -1.47 0.31 0.13 -0.55 8.46 6.88 1hqoA1 SER 203 HA -0.27 0.21 0.60 -0.75 4.49 4.27 1hqoA1 SER 203 HB2 -0.25 0.16 -0.21 -0.04 3.95 3.61 1hqoA1 SER 203 HB3 -0.62 -0.04 -0.14 -0.04 3.93 3.10 1hqoA1 ASP 204 H -0.28 0.15 0.18 -0.55 8.40 7.91 1hqoA1 ASP 204 HA -0.58 0.20 0.69 -0.75 4.63 4.18 1hqoA1 ASP 204 HB2 -0.08 0.05 0.10 -0.04 2.71 2.74 1hqoA1 ASP 204 HB3 -0.17 0.08 0.10 -0.04 2.70 2.67 1hqoA1 ASP 205 H -0.24 -0.01 0.03 -0.55 8.40 7.63 1hqoA1 ASP 205 HA -0.11 0.14 0.54 -0.75 4.63 4.45 1hqoA1 ASP 205 HB2 -0.10 0.13 0.12 -0.04 2.71 2.82 1hqoA1 ASP 205 HB3 -0.14 -0.05 0.11 -0.04 2.70 2.58 1hqoA1 LEU 206 H -0.08 0.21 0.21 -0.55 8.37 8.16 1hqoA1 LEU 206 HA -0.12 0.18 0.52 -0.75 4.35 4.17 1hqoA1 LEU 206 HB2 -0.04 0.12 0.12 -0.04 1.64 1.80 1hqoA1 LEU 206 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.69 1hqoA1 LEU 206 HG -0.03 -0.04 -0.28 -0.04 1.64 1.25 1hqoA1 LEU 206 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1hqoA1 LEU 206 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1hqoA1 ALA 207 H -0.06 0.13 0.01 -0.55 8.40 7.93 1hqoA1 ALA 207 HA -0.03 0.14 0.46 -0.75 4.34 4.16 1hqoA1 ALA 207 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1hqoA1 ASP 208 H -0.10 0.01 -0.54 -0.55 8.40 7.22 1hqoA1 ASP 208 HA -0.03 0.12 0.44 -0.75 4.63 4.41 1hqoA1 ASP 208 HB2 -0.16 -0.07 0.04 -0.04 2.71 2.48 1hqoA1 ASP 208 HB3 -0.17 0.07 -0.12 -0.04 2.70 2.44 1hqoA1 GLN 209 H -0.24 0.43 -0.18 -0.55 8.47 7.93 1hqoA1 GLN 209 HA -0.37 0.01 0.37 -0.75 4.36 3.61 1hqoA1 GLN 209 HB2 -0.17 0.09 0.13 -0.04 2.15 2.15 1hqoA1 GLN 209 HB3 -0.22 -0.03 0.01 -0.04 2.02 1.75 1hqoA1 GLN 209 HG2 -1.80 -0.07 0.00 -0.04 2.40 0.49 1hqoA1 GLN 209 HG3 -0.59 0.43 0.03 -0.04 2.39 2.22 1hqoA1 GLN 209 HE21 -0.10 -0.03 -0.03 -0.04 6.97 6.77 1hqoA1 GLN 209 HE22 -1.16 0.26 0.07 -0.04 7.69 6.82 1hqoA1 SER 210 H -0.04 0.51 -0.21 -0.55 8.46 8.18 1hqoA1 SER 210 HA 0.06 0.02 0.34 -0.75 4.49 4.16 1hqoA1 SER 210 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1hqoA1 SER 210 HB3 -0.01 0.12 0.14 -0.04 3.93 4.14 1hqoA1 GLN 211 H 0.04 0.28 -0.68 -0.55 8.47 7.56 1hqoA1 GLN 211 HA 0.05 0.08 0.55 -0.75 4.36 4.29 1hqoA1 GLN 211 HB2 0.11 0.14 0.14 -0.04 2.15 2.50 1hqoA1 GLN 211 HB3 0.24 -0.01 0.02 -0.04 2.02 2.23 1hqoA1 GLN 211 HG2 0.03 0.27 0.09 -0.04 2.40 2.76 1hqoA1 GLN 211 HG3 0.07 -0.04 0.04 -0.04 2.39 2.43 1hqoA1 GLN 211 HE21 -0.04 0.00 -0.06 -0.04 6.97 6.84 1hqoA1 GLN 211 HE22 -0.01 -0.02 -0.13 -0.04 7.69 7.49 1hqoA1 ILE 212 H 0.16 0.42 -0.04 -0.55 8.25 8.24 1hqoA1 ILE 212 HA 0.38 -0.01 0.42 -0.75 4.18 4.22 1hqoA1 ILE 212 HB 0.37 0.13 0.17 -0.04 1.89 2.52 1hqoA1 ILE 212 HG12 0.21 -0.11 -0.04 -0.04 1.49 1.51 1hqoA1 ILE 212 HG13 0.12 0.16 -0.02 -0.04 1.21 1.43 1hqoA1 ILE 212 HG23 0.45 -0.04 -0.12 -0.04 0.93 1.19 1hqoA1 ILE 212 HD13 0.05 0.01 -0.22 -0.04 0.88 0.69 1hqoA1 ASN 213 H 0.26 0.68 -0.11 -0.55 8.53 8.81 1hqoA1 ASN 213 HA 0.29 0.00 0.39 -0.75 4.76 4.69 1hqoA1 ASN 213 HB2 0.19 0.12 0.09 -0.04 2.88 3.23 1hqoA1 ASN 213 HB3 0.34 -0.03 -0.01 -0.04 2.79 3.05 1hqoA1 ASN 213 HD21 0.34 -0.01 -0.09 -0.04 7.03 7.22 1hqoA1 ASN 213 HD22 0.19 -0.00 -0.07 -0.04 7.74 7.81 1hqoA1 ALA 214 H 0.11 0.43 -0.29 -0.55 8.40 8.10 1hqoA1 ALA 214 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1hqoA1 ALA 214 HB3 -0.22 0.07 0.12 -0.04 1.41 1.35 1hqoA1 TRP 215 H 0.21 0.45 -0.25 -0.55 7.97 7.84 1hqoA1 TRP 215 HA 0.33 0.06 0.46 -0.75 4.62 4.72 1hqoA1 TRP 215 HB2 0.23 0.03 0.13 -0.04 3.23 3.58 1hqoA1 TRP 215 HB3 0.40 0.01 0.01 -0.04 3.23 3.60 1hqoA1 TRP 215 HD1 0.12 0.08 -0.08 -0.04 7.22 7.30 1hqoA1 TRP 215 HE1 0.03 0.03 -0.01 -0.04 10.20 10.20 1hqoA1 TRP 215 HE3 0.50 -0.05 0.02 -0.04 7.59 8.01 1hqoA1 TRP 215 HZ2 -0.05 0.02 0.00 -0.04 7.44 7.37 1hqoA1 TRP 215 HZ3 0.15 0.00 -0.09 -0.04 7.13 7.15 1hqoA1 TRP 215 HH2 -0.10 0.16 -0.06 -0.04 7.19 7.15 1hqoA1 LEU 216 H 0.31 0.45 -0.21 -0.55 8.37 8.37 1hqoA1 LEU 216 HA 0.08 0.05 0.48 -0.75 4.35 4.20 1hqoA1 LEU 216 HB2 0.13 0.03 0.05 -0.04 1.64 1.82 1hqoA1 LEU 216 HB3 0.11 0.08 0.19 -0.04 1.64 1.97 1hqoA1 LEU 216 HG -0.25 -0.06 -0.16 -0.04 1.64 1.13 1hqoA1 LEU 216 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 1hqoA1 LEU 216 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 1hqoA1 PHE 217 H 0.33 0.80 0.03 -0.55 8.34 8.95 1hqoA1 PHE 217 HA -0.01 -0.03 0.47 -0.75 4.62 4.29 1hqoA1 PHE 217 HB2 0.02 0.15 0.10 -0.04 3.15 3.38 1hqoA1 PHE 217 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.99 1hqoA1 PHE 217 HD2 0.01 0.11 -0.00 -0.04 7.28 7.35 1hqoA1 PHE 217 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1hqoA1 PHE 217 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 1hqoA1 PHE 218 H 0.30 0.41 -0.39 -0.55 8.34 8.11 1hqoA1 PHE 218 HA 0.03 0.02 0.40 -0.75 4.62 4.32 1hqoA1 PHE 218 HB2 -0.10 0.13 0.14 -0.04 3.15 3.28 1hqoA1 PHE 218 HB3 0.17 0.11 0.19 -0.04 3.06 3.49 1hqoA1 PHE 218 HD2 0.26 -0.01 0.01 -0.04 7.28 7.50 1hqoA1 PHE 218 HE2 0.14 0.02 -0.02 -0.04 7.38 7.48 1hqoA1 PHE 218 HZ 0.07 0.01 0.04 -0.04 7.32 7.40 1hqoA1 GLN 219 H 0.01 0.56 -0.13 -0.55 8.47 8.37 1hqoA1 GLN 219 HA -0.58 0.03 0.47 -0.75 4.36 3.53 1hqoA1 GLN 219 HB2 -1.33 0.09 0.13 -0.04 2.15 0.99 1hqoA1 GLN 219 HB3 -0.44 0.05 0.20 -0.04 2.02 1.79 1hqoA1 GLN 219 HG2 -0.94 -0.07 -0.03 -0.04 2.40 1.32 1hqoA1 GLN 219 HG3 -1.29 -0.02 -0.33 -0.04 2.39 0.71 1hqoA1 GLN 219 HE21 -0.30 -0.06 -0.09 -0.04 6.97 6.47 1hqoA1 GLN 219 HE22 -0.73 -0.05 -0.09 -0.04 7.69 6.77 1hqoA1 THR 220 H -0.20 0.68 0.04 -0.55 8.28 8.25 1hqoA1 THR 220 HA -0.25 0.00 0.38 -0.75 4.39 3.77 1hqoA1 THR 220 HB -0.17 -0.07 0.07 -0.04 4.32 4.11 1hqoA1 THR 220 HG23 -0.20 0.02 0.07 -0.04 1.22 1.07 1hqoA1 SER 221 H -0.05 0.61 -0.17 -0.55 8.46 8.30 1hqoA1 SER 221 HA -0.07 0.19 1.00 -0.75 4.49 4.86 1hqoA1 SER 221 HB2 0.09 0.10 0.03 -0.04 3.95 4.13 1hqoA1 SER 221 HB3 0.04 -0.05 0.10 -0.04 3.93 3.99 1hqoA1 GLY 222 H -0.13 0.40 -0.04 -0.55 8.43 8.11 1hqoA1 GLY 222 HA2 -0.02 0.17 1.02 -0.51 4.01 4.67 1hqoA1 GLY 222 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.80 1hqoA1 HIS 223 H -0.23 0.21 0.13 -0.55 8.41 7.96 1hqoA1 HIS 223 HA -0.27 0.13 0.74 -0.75 4.63 4.47 1hqoA1 HIS 223 HB2 -0.52 -0.02 -0.01 -0.04 3.26 2.68 1hqoA1 HIS 223 HB3 -0.50 0.08 0.36 -0.04 3.20 3.10 1hqoA1 HIS 223 HD2 -0.49 0.00 -0.11 -0.04 6.97 6.33 1hqoA1 HIS 223 HE1 0.34 -0.05 -0.08 -0.04 7.75 7.92 1hqoA1 ALA 224 H -0.46 0.58 0.22 -0.55 8.40 8.19 1hqoA1 ALA 224 HA -1.37 -0.02 0.32 -0.75 4.34 2.51 1hqoA1 ALA 224 HB3 -0.94 0.01 0.10 -0.04 1.41 0.53 1hqoA1 PRO 225 HA -0.16 -0.02 0.22 -0.51 4.44 3.97 1hqoA1 PRO 225 HB2 -0.10 0.11 -0.10 -0.04 2.28 2.15 1hqoA1 PRO 225 HB3 -0.09 -0.04 0.06 -0.04 2.02 1.91 1hqoA1 PRO 225 HG2 -0.10 0.07 0.03 -0.04 2.03 2.00 1hqoA1 PRO 225 HG3 -0.13 -0.03 0.08 -0.04 2.03 1.91 1hqoA1 PRO 225 HD2 -0.22 -0.01 -0.63 -0.04 3.68 2.78 1hqoA1 PRO 225 HD3 -0.30 0.22 0.05 -0.04 3.65 3.59 1hqoA1 ILE 227 HA 0.04 -0.09 0.33 -0.75 4.18 3.70 1hqoA1 ILE 227 HB -0.16 0.10 0.10 -0.04 1.89 1.88 1hqoA1 ILE 227 HG12 -0.01 -0.08 0.06 -0.04 1.49 1.43 1hqoA1 ILE 227 HG13 -0.34 0.26 0.10 -0.04 1.21 1.20 1hqoA1 ILE 227 HG23 0.31 -0.03 -0.12 -0.04 0.93 1.05 1hqoA1 ILE 227 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.53 1hqoA1 GLY 228 H -0.12 0.78 -0.74 -0.55 8.43 7.81 1hqoA1 GLY 228 HA2 0.10 -0.03 0.42 -0.51 4.01 3.99 1hqoA1 GLY 228 HA3 -0.01 0.05 0.31 -0.51 4.01 3.84 1hqoA1 GLN 229 H -0.17 0.59 0.28 -0.55 8.47 8.63 1hqoA1 GLN 229 HA -0.15 0.01 0.51 -0.75 4.36 3.98 1hqoA1 GLN 229 HB2 -1.05 0.03 -0.00 -0.04 2.15 1.09 1hqoA1 GLN 229 HB3 -0.93 -0.09 0.04 -0.04 2.02 1.00 1hqoA1 GLN 229 HG2 -0.26 0.47 0.13 -0.04 2.40 2.70 1hqoA1 GLN 229 HG3 -0.36 -0.05 0.03 -0.04 2.39 1.96 1hqoA1 GLN 229 HE21 -0.14 -0.04 -0.05 -0.04 6.97 6.71 1hqoA1 GLN 229 HE22 -0.14 0.21 0.04 -0.04 7.69 7.77 1hqoA1 ALA 230 H -0.03 0.26 -0.25 -0.55 8.40 7.84 1hqoA1 ALA 230 HA 0.25 0.00 0.48 -0.75 4.34 4.32 1hqoA1 ALA 230 HB3 0.16 0.05 0.01 -0.04 1.41 1.58 1hqoA1 LEU 231 H 0.13 0.54 -0.14 -0.55 8.37 8.35 1hqoA1 LEU 231 HA 0.24 0.07 0.41 -0.75 4.35 4.31 1hqoA1 LEU 231 HB2 0.21 0.04 0.08 -0.04 1.64 1.93 1hqoA1 LEU 231 HB3 0.17 0.11 0.12 -0.04 1.64 1.99 1hqoA1 LEU 231 HG 0.56 -0.07 -0.08 -0.04 1.64 2.01 1hqoA1 LEU 231 HD13 0.38 0.00 0.02 -0.04 0.93 1.29 1hqoA1 LEU 231 HD23 0.19 -0.00 -0.02 -0.04 0.89 1.01 1hqoA1 HIS 232 H 0.15 0.39 -0.27 -0.55 8.41 8.14 1hqoA1 HIS 232 HA 0.19 0.03 0.37 -0.75 4.63 4.46 1hqoA1 HIS 232 HB2 -0.15 0.07 0.12 -0.04 3.26 3.26 1hqoA1 HIS 232 HB3 -0.22 0.11 0.23 -0.04 3.20 3.27 1hqoA1 HIS 232 HD2 -1.86 -0.02 -0.08 -0.04 6.97 4.97 1hqoA1 HIS 232 HE1 0.03 0.08 -0.14 -0.04 7.75 7.68 1hqoA1 PHE 233 H 0.16 0.54 0.02 -0.55 8.34 8.51 1hqoA1 PHE 233 HA -0.13 -0.06 0.36 -0.75 4.62 4.03 1hqoA1 PHE 233 HB2 0.09 0.15 0.01 -0.04 3.15 3.36 1hqoA1 PHE 233 HB3 0.02 -0.09 0.04 -0.04 3.06 2.98 1hqoA1 PHE 233 HD2 -0.06 0.12 0.04 -0.04 7.28 7.33 1hqoA1 PHE 233 HE2 -0.26 -0.02 0.01 -0.04 7.38 7.07 1hqoA1 PHE 233 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 1hqoA1 ARG 234 H 0.06 0.23 -0.93 -0.55 8.46 7.27 1hqoA1 ARG 234 HA -0.17 0.00 0.65 -0.75 4.34 4.07 1hqoA1 ARG 234 HB2 -0.11 0.14 0.24 -0.04 1.90 2.13 1hqoA1 ARG 234 HB3 -1.16 -0.03 0.03 -0.04 1.80 0.60 1hqoA1 ARG 234 HG2 -0.07 -0.13 -0.00 -0.04 1.67 1.44 1hqoA1 ARG 234 HG3 -0.05 0.02 0.01 -0.04 1.67 1.60 1hqoA1 ARG 234 HD2 -0.51 -0.00 0.04 -0.04 3.22 2.70 1hqoA1 ARG 234 HD3 -0.14 -0.09 0.01 -0.04 3.22 2.96 1hqoA1 TYR 235 H 0.12 0.55 0.22 -0.55 8.29 8.64 1hqoA1 TYR 235 HA -0.16 0.28 1.22 -0.75 4.56 5.15 1hqoA1 TYR 235 HB2 -0.56 0.01 0.09 -0.04 3.06 2.56 1hqoA1 TYR 235 HB3 -0.46 -0.05 0.19 -0.04 2.98 2.61 1hqoA1 TYR 235 HD2 -0.00 0.05 0.05 -0.04 7.15 7.20 1hqoA1 TYR 235 HE2 0.02 0.01 0.02 -0.04 6.85 6.86 1hqoA1 PHE 236 H 0.02 0.64 0.23 -0.55 8.34 8.68 1hqoA1 PHE 236 HA -0.02 0.28 1.17 -0.75 4.62 5.29 1hqoA1 PHE 236 HB2 -0.12 -0.05 0.02 -0.04 3.15 2.95 1hqoA1 PHE 236 HB3 0.01 -0.06 0.14 -0.04 3.06 3.11 1hqoA1 PHE 236 HD2 0.05 0.04 -0.01 -0.04 7.28 7.32 1hqoA1 PHE 236 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 1hqoA1 PHE 236 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 1hqoA1 HIS 237 H -0.14 0.15 -0.00 -0.55 8.41 7.88 1hqoA1 HIS 237 HA -0.20 0.04 0.50 -0.75 4.63 4.21 1hqoA1 HIS 237 HB2 -0.45 -0.04 -0.01 -0.04 3.26 2.73 1hqoA1 HIS 237 HB3 -0.04 0.25 -0.06 -0.04 3.20 3.31 1hqoA1 HIS 237 HD2 0.22 -0.06 -0.18 -0.04 6.97 6.90 1hqoA1 HIS 237 HE1 0.14 0.04 0.03 -0.04 7.75 7.92 1hqoA1 SER 238 H -0.64 0.00 0.16 -0.55 8.46 7.44 1hqoA1 SER 238 HA -0.08 0.13 0.49 -0.75 4.49 4.28 1hqoA1 SER 238 HB2 -0.10 0.01 0.05 -0.04 3.95 3.87 1hqoA1 SER 238 HB3 -0.14 0.03 0.14 -0.04 3.93 3.91 1hqoA1 GLN 239 H -0.44 -0.08 -0.01 -0.55 8.47 7.40 1hqoA1 GLN 239 HA 0.01 0.18 0.52 -0.75 4.36 4.32 1hqoA1 GLN 239 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 1hqoA1 GLN 239 HB3 0.20 -0.06 0.01 -0.04 2.02 2.13 1hqoA1 GLN 239 HG2 0.06 -0.02 0.07 -0.04 2.40 2.47 1hqoA1 GLN 239 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 1hqoA1 GLN 239 HE21 0.07 0.00 0.00 -0.04 6.97 7.00 1hqoA1 GLN 239 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 1hqoA1 LYS 240 H 0.10 0.14 0.00 -0.55 8.42 8.12 1hqoA1 LYS 240 HA 0.14 0.25 0.73 -0.75 4.32 4.68 1hqoA1 LYS 240 HB2 0.05 0.14 -0.20 -0.04 1.87 1.81 1hqoA1 LYS 240 HB3 0.04 -0.08 0.16 -0.04 1.79 1.87 1hqoA1 LYS 240 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1hqoA1 LYS 240 HG3 0.04 -0.12 -0.19 -0.04 1.46 1.15 1hqoA1 LYS 240 HD2 0.05 0.11 0.09 -0.04 1.69 1.89 1hqoA1 LYS 240 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 1hqoA1 LYS 240 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1hqoA1 LYS 240 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1hqoA1 ILE 241 H 0.18 0.31 0.05 -0.55 8.25 8.24 1hqoA1 ILE 241 HA 0.04 0.19 0.96 -0.75 4.18 4.61 1hqoA1 ILE 241 HB -0.02 -0.02 0.22 -0.04 1.89 2.03 1hqoA1 ILE 241 HG12 0.11 0.07 -0.05 -0.04 1.49 1.59 1hqoA1 ILE 241 HG13 0.19 -0.15 -0.33 -0.04 1.21 0.89 1hqoA1 ILE 241 HG23 -0.03 -0.03 0.04 -0.04 0.93 0.86 1hqoA1 ILE 241 HD13 0.31 0.03 -0.01 -0.04 0.88 1.17 1hqoA1 ALA 242 H 0.01 0.28 0.17 -0.55 8.40 8.31 1hqoA1 ALA 242 HA -0.00 0.17 0.44 -0.75 4.34 4.19 1hqoA1 ALA 242 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1hqoA1 SER 243 H -0.03 0.05 -0.16 -0.55 8.46 7.77 1hqoA1 SER 243 HA -0.06 0.13 0.46 -0.75 4.49 4.27 1hqoA1 SER 243 HB2 -0.08 0.07 0.04 -0.04 3.95 3.94 1hqoA1 SER 243 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 1hqoA1 ALA 244 H -0.14 0.10 -0.29 -0.55 8.40 7.52 1hqoA1 ALA 244 HA -0.42 0.08 0.46 -0.75 4.34 3.71 1hqoA1 ALA 244 HB3 -0.97 0.04 0.11 -0.04 1.41 0.54 1hqoA1 VAL 245 H -0.06 0.36 -0.14 -0.55 8.24 7.86 1hqoA1 VAL 245 HA 0.15 0.06 0.38 -0.75 4.13 3.97 1hqoA1 VAL 245 HB 0.01 0.05 0.13 -0.04 2.12 2.27 1hqoA1 VAL 245 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1hqoA1 VAL 245 HG23 0.08 0.02 -0.12 -0.04 0.95 0.88 1hqoA1 GLU 246 H -0.04 0.50 -0.10 -0.55 8.60 8.41 1hqoA1 GLU 246 HA -0.00 0.05 0.45 -0.75 4.29 4.03 1hqoA1 GLU 246 HB2 -0.06 0.03 0.15 -0.04 2.09 2.17 1hqoA1 GLU 246 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.86 1hqoA1 GLU 246 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1hqoA1 GLU 246 HG3 -0.02 0.21 0.11 -0.04 2.34 2.59 1hqoA1 ARG 247 H -0.17 0.49 -0.25 -0.55 8.46 7.99 1hqoA1 ARG 247 HA -0.18 -0.00 0.40 -0.75 4.34 3.81 1hqoA1 ARG 247 HB2 -0.31 0.01 0.16 -0.04 1.90 1.73 1hqoA1 ARG 247 HB3 -0.60 0.25 0.21 -0.04 1.80 1.63 1hqoA1 ARG 247 HG2 -0.94 0.01 -0.33 -0.04 1.67 0.37 1hqoA1 ARG 247 HG3 -0.34 -0.04 0.02 -0.04 1.67 1.27 1hqoA1 ARG 247 HD2 -0.31 -0.04 0.01 -0.04 3.22 2.83 1hqoA1 ARG 247 HD3 -0.72 0.01 0.02 -0.04 3.22 2.49 1hqoA1 TYR 248 H -0.14 0.39 -0.24 -0.55 8.29 7.75 1hqoA1 TYR 248 HA 0.01 0.06 0.64 -0.75 4.56 4.52 1hqoA1 TYR 248 HB2 0.05 0.11 0.07 -0.04 3.06 3.25 1hqoA1 TYR 248 HB3 0.06 -0.05 -0.04 -0.04 2.98 2.91 1hqoA1 TYR 248 HD2 0.01 0.07 -0.08 -0.04 7.15 7.11 1hqoA1 TYR 248 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.64 1hqoA1 THR 249 H 0.10 0.66 0.09 -0.55 8.28 8.58 1hqoA1 THR 249 HA 0.12 0.06 0.52 -0.75 4.39 4.34 1hqoA1 THR 249 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 1hqoA1 THR 249 HG23 0.08 0.04 0.09 -0.04 1.22 1.39 1hqoA1 ASP 250 H 0.03 0.52 -0.32 -0.55 8.40 8.08 1hqoA1 ASP 250 HA 0.07 0.01 0.48 -0.75 4.63 4.43 1hqoA1 ASP 250 HB2 -0.02 0.25 0.20 -0.04 2.71 3.10 1hqoA1 ASP 250 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 1hqoA1 GLU 251 H 0.04 0.42 0.03 -0.55 8.60 8.53 1hqoA1 GLU 251 HA 0.06 -0.00 0.50 -0.75 4.29 4.10 1hqoA1 GLU 251 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1hqoA1 GLU 251 HB3 0.12 0.06 0.17 -0.04 1.99 2.29 1hqoA1 GLU 251 HG2 0.09 0.00 0.01 -0.04 2.34 2.40 1hqoA1 GLU 251 HG3 0.07 0.08 -0.13 -0.04 2.34 2.31 1hqoA1 VAL 252 H 0.11 0.59 -0.20 -0.55 8.24 8.20 1hqoA1 VAL 252 HA 0.04 0.09 0.47 -0.75 4.13 3.98 1hqoA1 VAL 252 HB 0.15 0.06 0.16 -0.04 2.12 2.45 1hqoA1 VAL 252 HG13 0.21 -0.03 -0.06 -0.04 0.97 1.05 1hqoA1 VAL 252 HG23 0.07 0.13 0.12 -0.04 0.95 1.23 1hqoA1 ARG 253 H 0.16 0.52 -0.19 -0.55 8.46 8.40 1hqoA1 ARG 253 HA 0.33 -0.02 0.40 -0.75 4.34 4.30 1hqoA1 ARG 253 HB2 0.17 0.14 0.20 -0.04 1.90 2.37 1hqoA1 ARG 253 HB3 0.31 -0.07 0.02 -0.04 1.80 2.02 1hqoA1 ARG 253 HG2 0.31 -0.11 0.02 -0.04 1.67 1.85 1hqoA1 ARG 253 HG3 0.17 0.34 0.14 -0.04 1.67 2.28 1hqoA1 ARG 253 HD2 0.10 0.00 -0.03 -0.04 3.22 3.26 1hqoA1 ARG 253 HD3 0.13 -0.04 0.01 -0.04 3.22 3.27 1hqoA1 ARG 254 H 0.14 0.56 -0.20 -0.55 8.46 8.41 1hqoA1 ARG 254 HA 0.15 -0.01 0.39 -0.75 4.34 4.12 1hqoA1 ARG 254 HB2 0.09 0.15 0.18 -0.04 1.90 2.29 1hqoA1 ARG 254 HB3 0.11 0.10 0.14 -0.04 1.80 2.10 1hqoA1 ARG 254 HG2 0.10 -0.05 0.01 -0.04 1.67 1.69 1hqoA1 ARG 254 HG3 0.08 -0.03 0.03 -0.04 1.67 1.71 1hqoA1 ARG 254 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 1hqoA1 ARG 254 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 1hqoA1 VAL 255 H 0.11 0.69 -0.07 -0.55 8.24 8.43 1hqoA1 VAL 255 HA 0.28 -0.02 0.42 -0.75 4.13 4.05 1hqoA1 VAL 255 HB 0.02 0.16 0.18 -0.04 2.12 2.44 1hqoA1 VAL 255 HG13 -0.18 -0.04 -0.18 -0.04 0.97 0.53 1hqoA1 VAL 255 HG23 0.11 0.05 0.02 -0.04 0.95 1.09 1hqoA1 TYR 256 H 0.10 0.53 -0.32 -0.55 8.29 8.05 1hqoA1 TYR 256 HA -0.11 -0.00 0.53 -0.75 4.56 4.22 1hqoA1 TYR 256 HB2 -0.48 0.16 0.17 -0.04 3.06 2.86 1hqoA1 TYR 256 HB3 -1.87 -0.08 -0.04 -0.04 2.98 0.95 1hqoA1 TYR 256 HD2 -0.12 0.03 -0.03 -0.04 7.15 6.99 1hqoA1 TYR 256 HE2 0.17 -0.01 -0.05 -0.04 6.85 6.92 1hqoA1 GLY 257 H 0.14 0.58 -0.18 -0.55 8.43 8.42 1hqoA1 GLY 257 HA2 0.34 -0.04 0.47 -0.51 4.01 4.27 1hqoA1 GLY 257 HA3 0.24 0.06 0.34 -0.51 4.01 4.14 1hqoA1 VAL 258 H 0.15 0.40 -0.19 -0.55 8.24 8.06 1hqoA1 VAL 258 HA 0.10 0.01 0.41 -0.75 4.13 3.89 1hqoA1 VAL 258 HB 0.33 0.15 0.12 -0.04 2.12 2.68 1hqoA1 VAL 258 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 1hqoA1 VAL 258 HG23 0.12 0.05 0.04 -0.04 0.95 1.12 1hqoA1 VAL 259 H 0.11 0.28 -0.30 -0.55 8.24 7.78 1hqoA1 VAL 259 HA -0.06 0.02 0.43 -0.75 4.13 3.76 1hqoA1 VAL 259 HB -0.14 0.10 0.17 -0.04 2.12 2.20 1hqoA1 VAL 259 HG13 -0.78 -0.04 -0.14 -0.04 0.97 -0.02 1hqoA1 VAL 259 HG23 -0.07 0.06 0.05 -0.04 0.95 0.94 1hqoA1 GLU 260 H -0.00 0.71 -0.01 -0.55 8.60 8.76 1hqoA1 GLU 260 HA -0.06 -0.15 0.25 -0.75 4.29 3.57 1hqoA1 GLU 260 HB2 0.31 -0.00 0.14 -0.04 2.09 2.50 1hqoA1 GLU 260 HB3 0.22 0.23 0.21 -0.04 1.99 2.61 1hqoA1 GLU 260 HG2 0.25 0.11 0.12 -0.04 2.34 2.79 1hqoA1 GLU 260 HG3 0.09 0.01 0.13 -0.04 2.34 2.53 1hqoA1 ALA 262 HA 0.01 -0.13 0.34 -0.75 4.34 3.81 1hqoA1 ALA 262 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1hqoA1 LEU 263 H -0.25 0.73 -1.10 -0.55 8.37 7.21 1hqoA1 LEU 263 HA -0.33 -0.00 0.31 -0.75 4.35 3.58 1hqoA1 LEU 263 HB2 -0.27 0.17 0.14 -0.04 1.64 1.64 1hqoA1 LEU 263 HB3 -0.30 -0.09 -0.09 -0.04 1.64 1.13 1hqoA1 LEU 263 HG -0.86 0.12 -0.13 -0.04 1.64 0.73 1hqoA1 LEU 263 HD13 -0.69 -0.03 -0.30 -0.04 0.93 -0.13 1hqoA1 LEU 263 HD23 -1.00 -0.02 -0.18 -0.04 0.89 -0.35 1hqoA1 ALA 264 H -0.10 0.68 0.28 -0.55 8.40 8.72 1hqoA1 ALA 264 HA -0.07 0.02 0.43 -0.75 4.34 3.97 1hqoA1 ALA 264 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1hqoA1 GLU 265 H -0.04 0.22 -0.21 -0.55 8.60 8.02 1hqoA1 GLU 265 HA -0.01 -0.03 0.33 -0.75 4.29 3.83 1hqoA1 GLU 265 HB2 -0.01 0.20 0.08 -0.04 2.09 2.32 1hqoA1 GLU 265 HB3 0.00 -0.04 0.04 -0.04 1.99 1.94 1hqoA1 GLU 265 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1hqoA1 GLU 265 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1hqoA1 ARG 266 H -0.07 0.48 -0.35 -0.55 8.46 7.97 1hqoA1 ARG 266 HA -0.01 -0.02 0.46 -0.75 4.34 4.03 1hqoA1 ARG 266 HB2 -0.11 0.17 0.11 -0.04 1.90 2.03 1hqoA1 ARG 266 HB3 -0.04 -0.08 0.04 -0.04 1.80 1.68 1hqoA1 ARG 266 HG2 -0.01 -0.13 0.02 -0.04 1.67 1.52 1hqoA1 ARG 266 HG3 -0.02 -0.06 0.00 -0.04 1.67 1.55 1hqoA1 ARG 266 HD2 -0.17 0.06 -0.11 -0.04 3.22 2.96 1hqoA1 ARG 266 HD3 -0.08 0.39 0.12 -0.04 3.22 3.60 1hqoA1 ARG 267 H -0.05 0.54 -0.17 -0.55 8.46 8.23 1hqoA1 ARG 267 HA 0.04 0.09 0.55 -0.75 4.34 4.26 1hqoA1 ARG 267 HB2 -0.12 0.04 0.12 -0.04 1.90 1.90 1hqoA1 ARG 267 HB3 -0.05 0.03 0.16 -0.04 1.80 1.89 1hqoA1 ARG 267 HG2 -0.04 -0.04 -0.07 -0.04 1.67 1.48 1hqoA1 ARG 267 HG3 -0.23 0.03 0.06 -0.04 1.67 1.49 1hqoA1 ARG 267 HD2 -0.10 -0.06 -0.02 -0.04 3.22 3.01 1hqoA1 ARG 267 HD3 -0.16 0.02 -0.02 -0.04 3.22 3.02 1hqoA1 GLU 268 H -0.00 0.46 0.00 -0.55 8.60 8.51 1hqoA1 GLU 268 HA 0.03 0.07 0.51 -0.75 4.29 4.14 1hqoA1 GLU 268 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1hqoA1 GLU 268 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1hqoA1 GLU 268 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1hqoA1 GLU 268 HG3 -0.01 0.09 -0.01 -0.04 2.34 2.37 1hqoA1 ALA 269 H 0.01 0.64 -0.02 -0.55 8.40 8.48 1hqoA1 ALA 269 HA 0.02 -0.00 0.38 -0.75 4.34 3.97 1hqoA1 ALA 269 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1hqoA1 LEU 270 H 0.05 0.14 -1.08 -0.55 8.37 6.94 1hqoA1 LEU 270 HA 0.02 0.11 0.83 -0.75 4.35 4.56 1hqoA1 LEU 270 HB2 0.17 0.17 0.09 -0.04 1.64 2.04 1hqoA1 LEU 270 HB3 0.01 -0.08 0.07 -0.04 1.64 1.61 1hqoA1 LEU 270 HG 0.05 0.21 0.01 -0.04 1.64 1.87 1hqoA1 LEU 270 HD13 0.15 -0.05 0.02 -0.04 0.93 1.00 1hqoA1 LEU 270 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1hqoA1 VAL 271 H 0.06 0.29 -0.11 -0.55 8.24 7.94 1hqoA1 VAL 271 HA 0.08 0.07 0.33 -0.75 4.13 3.86 1hqoA1 VAL 271 HB 0.06 0.07 0.23 -0.04 2.12 2.44 1hqoA1 VAL 271 HG13 0.03 -0.01 0.07 -0.04 0.97 1.02 1hqoA1 VAL 271 HG23 0.08 -0.02 0.06 -0.04 0.95 1.03 1hqoA1 PHE 295 HA 0.06 -0.06 0.15 -0.75 4.62 4.02 1hqoA1 PHE 295 HB2 0.07 -0.02 0.09 -0.04 3.15 3.25 1hqoA1 PHE 295 HB3 0.17 0.00 0.23 -0.04 3.06 3.42 1hqoA1 PHE 295 HD2 0.15 -0.00 -0.05 -0.04 7.28 7.34 1hqoA1 PHE 295 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.26 1hqoA1 PHE 295 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 1hqoA1 ASP 296 H -0.07 0.10 0.01 -0.55 8.40 7.90 1hqoA1 ASP 296 HA -0.25 0.17 0.82 -0.75 4.63 4.62 1hqoA1 ASP 296 HB2 -0.07 -0.01 0.03 -0.04 2.71 2.62 1hqoA1 ASP 296 HB3 -0.06 -0.04 0.16 -0.04 2.70 2.71 1hqoA1 TYR 297 H -0.73 0.30 0.04 -0.55 8.29 7.35 1hqoA1 TYR 297 HA -0.30 0.13 0.68 -0.75 4.56 4.32 1hqoA1 TYR 297 HB2 -0.22 0.06 0.04 -0.04 3.06 2.89 1hqoA1 TYR 297 HB3 -0.48 -0.05 -0.03 -0.04 2.98 2.37 1hqoA1 TYR 297 HD2 -0.17 0.08 -0.18 -0.04 7.15 6.84 1hqoA1 TYR 297 HE2 0.07 -0.00 0.03 -0.04 6.85 6.90 1hqoA1 PRO 298 HA -0.93 0.05 0.49 -0.51 4.44 3.54 1hqoA1 PRO 298 HB2 -1.09 -0.02 -0.09 -0.04 2.28 1.05 1hqoA1 PRO 298 HB3 -1.09 0.05 0.07 -0.04 2.02 1.01 1hqoA1 PRO 298 HG2 -0.10 0.01 0.08 -0.04 2.03 1.97 1hqoA1 PRO 298 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1hqoA1 PRO 298 HD2 -0.12 0.05 0.20 -0.04 3.68 3.77 1hqoA1 PRO 298 HD3 -0.39 0.16 0.15 -0.04 3.65 3.53 1hqoA1 VAL 299 H -0.66 0.20 0.17 -0.55 8.24 7.40 1hqoA1 VAL 299 HA -0.28 0.16 0.77 -0.75 4.13 4.02 1hqoA1 VAL 299 HB -0.22 0.08 -0.10 -0.04 2.12 1.85 1hqoA1 VAL 299 HG13 -0.32 -0.01 0.01 -0.04 0.97 0.61 1hqoA1 VAL 299 HG23 -0.16 0.02 -0.15 -0.04 0.95 0.63 1hqoA1 TRP 300 H -0.01 0.16 0.02 -0.55 7.97 7.60 1hqoA1 TRP 300 HA 0.08 0.23 0.88 -0.75 4.62 5.05 1hqoA1 TRP 300 HB2 0.02 -0.08 -0.21 -0.04 3.23 2.92 1hqoA1 TRP 300 HB3 0.07 -0.10 0.01 -0.04 3.23 3.17 1hqoA1 TRP 300 HD1 0.02 0.11 -0.64 -0.04 7.22 6.67 1hqoA1 TRP 300 HE1 -0.01 0.07 -0.17 -0.04 10.20 10.05 1hqoA1 TRP 300 HE3 0.43 -0.09 0.04 -0.04 7.59 7.92 1hqoA1 TRP 300 HZ2 -0.02 0.05 -0.04 -0.04 7.44 7.38 1hqoA1 TRP 300 HZ3 -0.08 0.05 -0.03 -0.04 7.13 7.03 1hqoA1 TRP 300 HH2 0.02 0.08 0.00 -0.04 7.19 7.25 1hqoA1 LEU 301 H 0.27 0.08 0.10 -0.55 8.37 8.27 1hqoA1 LEU 301 HA -0.31 0.21 0.45 -0.75 4.35 3.94 1hqoA1 LEU 301 HB2 -0.18 -0.13 0.03 -0.04 1.64 1.32 1hqoA1 LEU 301 HB3 -1.09 0.03 -0.04 -0.04 1.64 0.50 1hqoA1 LEU 301 HG -0.42 -0.02 -0.05 -0.04 1.64 1.11 1hqoA1 LEU 301 HD13 -0.43 -0.02 -0.15 -0.04 0.93 0.29 1hqoA1 LEU 301 HD23 -1.43 0.03 -0.09 -0.04 0.89 -0.63 1hqoA1 VAL 302 H 0.11 0.18 -0.05 -0.55 8.24 7.93 1hqoA1 VAL 302 HA 0.09 0.22 0.85 -0.75 4.13 4.54 1hqoA1 VAL 302 HB 0.12 -0.04 -0.05 -0.04 2.12 2.10 1hqoA1 VAL 302 HG13 0.09 0.04 -0.05 -0.04 0.97 1.00 1hqoA1 VAL 302 HG23 0.26 0.00 -0.39 -0.04 0.95 0.78 1hqoA1 GLY 303 H 0.06 0.19 0.08 -0.55 8.43 8.21 1hqoA1 GLY 303 HA2 0.03 0.04 0.28 -0.51 4.01 3.86 1hqoA1 GLY 303 HA3 0.02 0.06 0.31 -0.51 4.01 3.90 1hqoA1 ASP 304 H 0.11 0.06 -0.43 -0.55 8.40 7.60 1hqoA1 ASP 304 HA 0.20 -0.03 0.19 -0.75 4.63 4.24 1hqoA1 ASP 304 HB2 0.07 -0.01 -0.04 -0.04 2.71 2.69 1hqoA1 ASP 304 HB3 0.08 0.08 -0.25 -0.04 2.70 2.57 1hqoA1 LYS 305 H 0.16 0.33 -0.44 -0.55 8.42 7.92 1hqoA1 LYS 305 HA 0.05 0.13 0.72 -0.75 4.32 4.47 1hqoA1 LYS 305 HB2 0.02 0.15 -0.14 -0.04 1.87 1.86 1hqoA1 LYS 305 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.60 1hqoA1 LYS 305 HG2 -0.16 -0.11 0.09 -0.04 1.46 1.23 1hqoA1 LYS 305 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.44 1hqoA1 LYS 305 HD2 -0.06 0.01 -0.18 -0.04 1.69 1.41 1hqoA1 LYS 305 HD3 -0.05 -0.10 0.05 -0.04 1.68 1.54 1hqoA1 LYS 305 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1hqoA1 LYS 305 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1hqoA1 LEU 306 H -0.58 0.18 0.11 -0.55 8.37 7.53 1hqoA1 LEU 306 HA -1.18 -0.02 0.55 -0.75 4.35 2.95 1hqoA1 LEU 306 HB2 -1.53 0.06 0.10 -0.04 1.64 0.22 1hqoA1 LEU 306 HB3 -0.55 0.00 0.17 -0.04 1.64 1.22 1hqoA1 LEU 306 HG -0.44 -0.00 -0.25 -0.04 1.64 0.90 1hqoA1 LEU 306 HD13 -1.12 -0.01 0.01 -0.04 0.93 -0.23 1hqoA1 LEU 306 HD23 -0.31 0.01 -0.04 -0.04 0.89 0.51 1hqoA1 THR 307 H -0.17 0.03 0.29 -0.55 8.28 7.88 1hqoA1 THR 307 HA -0.04 0.21 0.87 -0.75 4.39 4.67 1hqoA1 THR 307 HB 0.16 0.01 0.10 -0.04 4.32 4.55 1hqoA1 THR 307 HG23 0.04 0.06 -0.37 -0.04 1.22 0.91 1hqoA1 ILE 308 H 0.08 0.65 0.26 -0.55 8.25 8.70 1hqoA1 ILE 308 HA -0.02 0.07 0.44 -0.75 4.18 3.91 1hqoA1 ILE 308 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 1hqoA1 ILE 308 HG12 0.13 0.31 0.23 -0.04 1.49 2.11 1hqoA1 ILE 308 HG13 0.13 -0.09 -0.05 -0.04 1.21 1.17 1hqoA1 ILE 308 HG23 -0.09 0.07 0.04 -0.04 0.93 0.91 1hqoA1 ILE 308 HD13 -0.18 0.00 -0.10 -0.04 0.88 0.56 1hqoA1 ALA 309 H 0.17 0.04 -0.39 -0.55 8.40 7.67 1hqoA1 ALA 309 HA 0.29 0.10 0.32 -0.75 4.34 4.29 1hqoA1 ALA 309 HB3 0.33 -0.01 0.05 -0.04 1.41 1.74 1hqoA1 ASP 310 H 0.18 0.09 -0.13 -0.55 8.40 8.00 1hqoA1 ASP 310 HA 0.71 0.09 0.43 -0.75 4.63 5.10 1hqoA1 ASP 310 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 1hqoA1 ASP 310 HB3 0.34 0.11 0.02 -0.04 2.70 3.14 1hqoA1 LEU 311 H 0.00 0.35 -0.06 -0.55 8.37 8.11 1hqoA1 LEU 311 HA -0.09 0.05 0.32 -0.75 4.35 3.88 1hqoA1 LEU 311 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.60 1hqoA1 LEU 311 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.53 1hqoA1 LEU 311 HG -0.14 -0.01 -0.02 -0.04 1.64 1.43 1hqoA1 LEU 311 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1hqoA1 LEU 311 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.67 1hqoA1 ALA 312 H 0.08 0.47 -0.39 -0.55 8.40 8.00 1hqoA1 ALA 312 HA -0.00 -0.03 0.32 -0.75 4.34 3.88 1hqoA1 ALA 312 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1hqoA1 PHE 313 H 0.29 0.40 -0.30 -0.55 8.34 8.18 1hqoA1 PHE 313 HA 0.16 0.07 0.52 -0.75 4.62 4.62 1hqoA1 PHE 313 HB2 -0.19 0.15 0.07 -0.04 3.15 3.14 1hqoA1 PHE 313 HB3 0.11 -0.09 -0.01 -0.04 3.06 3.04 1hqoA1 PHE 313 HD2 -0.33 0.10 0.06 -0.04 7.28 7.07 1hqoA1 PHE 313 HE2 -0.24 0.02 -0.02 -0.04 7.38 7.09 1hqoA1 PHE 313 HZ 0.32 -0.00 -0.02 -0.04 7.32 7.57 1hqoA1 VAL 314 H -0.02 0.30 -0.12 -0.55 8.24 7.85 1hqoA1 VAL 314 HA 0.00 -0.04 0.25 -0.75 4.13 3.59 1hqoA1 VAL 314 HB -0.16 0.00 0.09 -0.04 2.12 2.02 1hqoA1 VAL 314 HG13 -0.04 0.05 -0.07 -0.04 0.97 0.87 1hqoA1 VAL 314 HG23 -0.09 -0.00 -0.02 -0.04 0.95 0.80 1hqoA1 PRO 315 HA -0.10 0.11 0.38 -0.51 4.44 4.31 1hqoA1 PRO 315 HB2 -0.31 -0.06 -0.09 -0.04 2.28 1.78 1hqoA1 PRO 315 HB3 -0.12 -0.00 0.03 -0.04 2.02 1.89 1hqoA1 PRO 315 HG2 0.03 -0.00 -0.11 -0.04 2.03 1.91 1hqoA1 PRO 315 HG3 0.00 0.06 -0.12 -0.04 2.03 1.93 1hqoA1 PRO 315 HD2 0.17 0.22 -0.26 -0.04 3.68 3.78 1hqoA1 PRO 315 HD3 0.04 0.27 -0.01 -0.04 3.65 3.91 1hqoA1 TRP 316 H 0.30 0.35 -0.32 -0.55 7.97 7.75 1hqoA1 TRP 316 HA 0.10 0.04 0.54 -0.75 4.62 4.54 1hqoA1 TRP 316 HB2 0.29 0.20 0.14 -0.04 3.23 3.82 1hqoA1 TRP 316 HB3 0.25 -0.02 -0.02 -0.04 3.23 3.40 1hqoA1 TRP 316 HD1 0.01 0.29 0.02 -0.04 7.22 7.50 1hqoA1 TRP 316 HE1 -0.01 -0.06 -0.12 -0.04 10.20 9.96 1hqoA1 TRP 316 HE3 0.03 0.00 -0.02 -0.04 7.59 7.57 1hqoA1 TRP 316 HZ2 -0.02 -0.10 0.01 -0.04 7.44 7.30 1hqoA1 TRP 316 HZ3 -0.01 0.03 -0.07 -0.04 7.13 7.05 1hqoA1 TRP 316 HH2 -0.03 0.01 -0.00 -0.04 7.19 7.13 1hqoA1 ASN 317 H 0.37 0.62 0.02 -0.55 8.53 8.99 1hqoA1 ASN 317 HA 0.41 -0.03 0.34 -0.75 4.76 4.73 1hqoA1 ASN 317 HB2 0.14 0.17 0.04 -0.04 2.88 3.19 1hqoA1 ASN 317 HB3 0.20 -0.06 -0.03 -0.04 2.79 2.86 1hqoA1 ASN 317 HD21 -0.16 -0.04 -0.18 -0.04 7.03 6.61 1hqoA1 ASN 317 HD22 -0.07 0.04 -0.10 -0.04 7.74 7.58 1hqoA1 ASN 318 H 0.08 0.42 -0.55 -0.55 8.53 7.93 1hqoA1 ASN 318 HA 0.04 0.02 0.38 -0.75 4.76 4.45 1hqoA1 ASN 318 HB2 -0.07 0.21 0.09 -0.04 2.88 3.06 1hqoA1 ASN 318 HB3 -0.05 -0.06 0.09 -0.04 2.79 2.72 1hqoA1 ASN 318 HD21 -0.05 -0.02 -0.11 -0.04 7.03 6.81 1hqoA1 ASN 318 HD22 -0.09 -0.05 -0.04 -0.04 7.74 7.51 1hqoA1 VAL 319 H 0.10 0.58 -0.37 -0.55 8.24 8.00 1hqoA1 VAL 319 HA 0.02 0.27 1.30 -0.75 4.13 4.97 1hqoA1 VAL 319 HB 0.01 -0.07 0.16 -0.04 2.12 2.17 1hqoA1 VAL 319 HG13 -0.12 0.04 -0.13 -0.04 0.97 0.72 1hqoA1 VAL 319 HG23 0.01 0.01 -0.02 -0.04 0.95 0.92 1hqoA1 VAL 320 H 0.16 0.42 0.04 -0.55 8.24 8.31 1hqoA1 VAL 320 HA 0.16 0.08 0.44 -0.75 4.13 4.06 1hqoA1 VAL 320 HB 0.12 -0.05 0.07 -0.04 2.12 2.22 1hqoA1 VAL 320 HG13 0.35 0.07 0.00 -0.04 0.97 1.35 1hqoA1 VAL 320 HG23 0.00 0.09 -0.02 -0.04 0.95 0.99 1hqoA1 ASP 321 H 0.07 0.18 -0.46 -0.55 8.40 7.65 1hqoA1 ASP 321 HA 0.05 0.15 0.40 -0.75 4.63 4.47 1hqoA1 ASP 321 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1hqoA1 ASP 321 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 1hqoA1 ARG 322 H 0.08 0.53 -0.32 -0.55 8.46 8.20 1hqoA1 ARG 322 HA 0.09 0.00 0.36 -0.75 4.34 4.03 1hqoA1 ARG 322 HB2 0.13 0.06 0.03 -0.04 1.90 2.08 1hqoA1 ARG 322 HB3 0.11 -0.05 0.11 -0.04 1.80 1.93 1hqoA1 ARG 322 HG2 0.05 0.08 0.19 -0.04 1.67 1.94 1hqoA1 ARG 322 HG3 0.03 -0.03 0.10 -0.04 1.67 1.73 1hqoA1 ARG 322 HD2 -0.00 0.02 0.04 -0.04 3.22 3.23 1hqoA1 ARG 322 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.20 1hqoA1 ILE 323 H 0.12 0.39 -0.51 -0.55 8.25 7.70 1hqoA1 ILE 323 HA 0.13 0.25 0.98 -0.75 4.18 4.78 1hqoA1 ILE 323 HB 0.11 -0.04 0.15 -0.04 1.89 2.06 1hqoA1 ILE 323 HG12 0.14 -0.01 0.11 -0.04 1.49 1.69 1hqoA1 ILE 323 HG13 0.12 0.00 -0.02 -0.04 1.21 1.27 1hqoA1 ILE 323 HG23 0.17 0.00 -0.18 -0.04 0.93 0.88 1hqoA1 ILE 323 HD13 0.14 -0.01 0.04 -0.04 0.88 1.01 1hqoA1 GLY 324 H 0.08 0.46 -0.38 -0.55 8.43 8.06 1hqoA1 GLY 324 HA2 0.05 0.01 0.26 -0.51 4.01 3.83 1hqoA1 GLY 324 HA3 0.05 0.06 0.45 -0.51 4.01 4.07 1hqoA1 ILE 325 H 0.07 0.48 -0.11 -0.55 8.25 8.14 1hqoA1 ILE 325 HA 0.07 0.17 0.96 -0.75 4.18 4.62 1hqoA1 ILE 325 HB 0.07 -0.02 -0.08 -0.04 1.89 1.82 1hqoA1 ILE 325 HG12 0.13 0.03 -0.15 -0.04 1.49 1.46 1hqoA1 ILE 325 HG13 0.11 0.10 -0.26 -0.04 1.21 1.11 1hqoA1 ILE 325 HG23 0.12 -0.02 -0.25 -0.04 0.93 0.73 1hqoA1 ILE 325 HD13 0.17 -0.00 -0.06 -0.04 0.88 0.94 1hqoA1 ASN 326 H 0.01 0.26 0.09 -0.55 8.53 8.35 1hqoA1 ASN 326 HA -0.01 0.15 0.75 -0.75 4.76 4.90 1hqoA1 ASN 326 HB2 -0.02 0.12 0.02 -0.04 2.88 2.96 1hqoA1 ASN 326 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.87 1hqoA1 ASN 326 HD21 -0.07 0.04 -0.03 -0.04 7.03 6.93 1hqoA1 ASN 326 HD22 -0.04 0.07 -0.01 -0.04 7.74 7.71 1hqoA1 ILE 327 H 0.01 0.30 0.08 -0.55 8.25 8.08 1hqoA1 ILE 327 HA 0.18 0.06 0.43 -0.75 4.18 4.10 1hqoA1 ILE 327 HB 0.10 0.05 0.07 -0.04 1.89 2.06 1hqoA1 ILE 327 HG12 -0.07 -0.02 -0.06 -0.04 1.49 1.29 1hqoA1 ILE 327 HG13 -0.04 0.02 -0.11 -0.04 1.21 1.03 1hqoA1 ILE 327 HG23 0.27 0.03 -0.25 -0.04 0.93 0.94 1hqoA1 ILE 327 HD13 0.01 0.05 -0.02 -0.04 0.88 0.88 1hqoA1 LYS 328 H -0.21 0.10 -0.10 -0.55 8.42 7.64 1hqoA1 LYS 328 HA -0.58 0.13 0.28 -0.75 4.32 3.39 1hqoA1 LYS 328 HB2 -0.97 0.02 0.05 -0.04 1.87 0.93 1hqoA1 LYS 328 HB3 -0.36 -0.04 -0.02 -0.04 1.79 1.33 1hqoA1 LYS 328 HG2 -0.33 0.03 -0.11 -0.04 1.46 1.00 1hqoA1 LYS 328 HG3 -1.11 0.04 -0.00 -0.04 1.46 0.34 1hqoA1 LYS 328 HD2 -0.31 -0.01 -0.03 -0.04 1.69 1.29 1hqoA1 LYS 328 HD3 -0.18 -0.01 -0.08 -0.04 1.68 1.37 1hqoA1 LYS 328 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.88 1hqoA1 LYS 328 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1hqoA1 ILE 329 H -0.14 -0.03 -0.47 -0.55 8.25 7.06 1hqoA1 ILE 329 HA -0.11 0.17 0.62 -0.75 4.18 4.11 1hqoA1 ILE 329 HB -0.10 -0.04 0.06 -0.04 1.89 1.78 1hqoA1 ILE 329 HG12 -0.09 0.06 -0.06 -0.04 1.49 1.36 1hqoA1 ILE 329 HG13 -0.11 -0.09 -0.10 -0.04 1.21 0.86 1hqoA1 ILE 329 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.67 1hqoA1 ILE 329 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.76 1hqoA1 GLU 330 H -0.15 0.45 0.02 -0.55 8.60 8.37 1hqoA1 GLU 330 HA -0.36 0.13 0.66 -0.75 4.29 3.97 1hqoA1 GLU 330 HB2 -0.34 0.02 0.06 -0.04 2.09 1.79 1hqoA1 GLU 330 HB3 -0.89 -0.02 0.03 -0.04 1.99 1.08 1hqoA1 GLU 330 HG2 -0.18 -0.00 -0.01 -0.04 2.34 2.10 1hqoA1 GLU 330 HG3 -0.12 0.00 0.13 -0.04 2.34 2.31 1hqoA1 PHE 331 H -0.04 0.41 -0.08 -0.55 8.34 8.08 1hqoA1 PHE 331 HA 0.03 0.20 0.88 -0.75 4.62 4.98 1hqoA1 PHE 331 HB2 0.03 -0.04 0.17 -0.04 3.15 3.26 1hqoA1 PHE 331 HB3 0.08 -0.12 0.11 -0.04 3.06 3.09 1hqoA1 PHE 331 HD2 -0.02 -0.05 -0.08 -0.04 7.28 7.09 1hqoA1 PHE 331 HE2 0.05 -0.01 -0.11 -0.04 7.38 7.27 1hqoA1 PHE 331 HZ 0.11 0.00 0.00 -0.04 7.32 7.40 1hqoA1 PRO 332 HA 0.14 0.11 0.37 -0.51 4.44 4.55 1hqoA1 PRO 332 HB2 0.03 -0.05 0.07 -0.04 2.28 2.29 1hqoA1 PRO 332 HB3 0.04 0.06 0.05 -0.04 2.02 2.12 1hqoA1 PRO 332 HG2 -0.02 0.03 0.01 -0.04 2.03 2.02 1hqoA1 PRO 332 HG3 -0.02 0.19 -0.04 -0.04 2.03 2.12 1hqoA1 PRO 332 HD2 0.01 0.05 0.09 -0.04 3.68 3.80 1hqoA1 PRO 332 HD3 -0.08 0.25 -0.55 -0.04 3.65 3.23 1hqoA1 GLU 333 H 0.07 0.15 -0.11 -0.55 8.60 8.16 1hqoA1 GLU 333 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1hqoA1 GLU 333 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 1hqoA1 GLU 333 HB3 -0.13 0.04 -0.05 -0.04 1.99 1.81 1hqoA1 GLU 333 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 1hqoA1 GLU 333 HG3 -0.09 0.02 -0.04 -0.04 2.34 2.20 1hqoA1 VAL 334 H 0.14 0.08 -0.19 -0.55 8.24 7.72 1hqoA1 VAL 334 HA 0.31 0.03 0.32 -0.75 4.13 4.03 1hqoA1 VAL 334 HB 0.30 0.15 0.12 -0.04 2.12 2.65 1hqoA1 VAL 334 HG13 0.40 -0.01 -0.11 -0.04 0.97 1.21 1hqoA1 VAL 334 HG23 0.08 -0.00 0.00 -0.04 0.95 0.99 1hqoA1 TYR 335 H 0.30 0.63 -0.28 -0.55 8.29 8.39 1hqoA1 TYR 335 HA 0.10 -0.03 0.29 -0.75 4.56 4.17 1hqoA1 TYR 335 HB2 0.07 -0.02 -0.36 -0.04 3.06 2.71 1hqoA1 TYR 335 HB3 0.04 0.19 0.06 -0.04 2.98 3.23 1hqoA1 TYR 335 HD2 0.01 0.02 -0.06 -0.04 7.15 7.09 1hqoA1 TYR 335 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1hqoA1 LYS 336 H 0.08 0.49 -0.13 -0.55 8.42 8.30 1hqoA1 LYS 336 HA -0.33 0.04 0.46 -0.75 4.32 3.74 1hqoA1 LYS 336 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 1hqoA1 LYS 336 HB3 -0.10 -0.01 -0.01 -0.04 1.79 1.63 1hqoA1 LYS 336 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.29 1hqoA1 LYS 336 HG3 0.04 0.26 0.08 -0.04 1.46 1.80 1hqoA1 LYS 336 HD2 -0.07 0.00 -0.03 -0.04 1.69 1.55 1hqoA1 LYS 336 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 1hqoA1 LYS 336 HE2 -0.02 -0.05 -0.16 -0.04 2.99 2.72 1hqoA1 LYS 336 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.89 1hqoA1 TRP 337 H 0.22 0.62 -0.05 -0.55 7.97 8.21 1hqoA1 TRP 337 HA -0.12 0.00 0.40 -0.75 4.62 4.14 1hqoA1 TRP 337 HB2 -0.10 0.02 0.06 -0.04 3.23 3.17 1hqoA1 TRP 337 HB3 -0.02 0.13 0.19 -0.04 3.23 3.48 1hqoA1 TRP 337 HD1 -0.24 0.11 0.08 -0.04 7.22 7.13 1hqoA1 TRP 337 HE1 0.36 -0.20 0.04 -0.04 10.20 10.36 1hqoA1 TRP 337 HE3 0.01 0.05 0.02 -0.04 7.59 7.63 1hqoA1 TRP 337 HZ2 -0.07 -0.13 0.03 -0.04 7.44 7.23 1hqoA1 TRP 337 HZ3 -0.24 -0.02 -0.04 -0.04 7.13 6.79 1hqoA1 TRP 337 HH2 -1.05 -0.00 0.01 -0.04 7.19 6.10 1hqoA1 THR 338 H 0.21 0.67 -0.08 -0.55 8.28 8.53 1hqoA1 THR 338 HA -0.23 -0.04 0.34 -0.75 4.39 3.72 1hqoA1 THR 338 HB 0.03 0.07 0.01 -0.04 4.32 4.39 1hqoA1 THR 338 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1hqoA1 LYS 339 H -0.17 0.34 -0.40 -0.55 8.42 7.64 1hqoA1 LYS 339 HA -0.16 -0.01 0.45 -0.75 4.32 3.85 1hqoA1 LYS 339 HB2 -0.42 0.10 0.27 -0.04 1.87 1.78 1hqoA1 LYS 339 HB3 -0.37 -0.06 -0.03 -0.04 1.79 1.29 1hqoA1 LYS 339 HG2 -0.63 0.03 0.07 -0.04 1.46 0.89 1hqoA1 LYS 339 HG3 -0.82 -0.10 -0.00 -0.04 1.46 0.50 1hqoA1 LYS 339 HD2 -0.20 -0.01 0.02 -0.04 1.69 1.45 1hqoA1 LYS 339 HD3 -0.16 0.04 0.06 -0.04 1.68 1.58 1hqoA1 LYS 339 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1hqoA1 LYS 339 HE3 -0.12 -0.04 -0.02 -0.04 2.99 2.77 1hqoA1 HIS 340 H -0.10 0.50 -0.19 -0.55 8.41 8.08 1hqoA1 HIS 340 HA -0.02 0.02 0.21 -0.75 4.63 4.09 1hqoA1 HIS 340 HB2 -0.08 0.13 0.13 -0.04 3.26 3.40 1hqoA1 HIS 340 HB3 0.09 -0.11 0.09 -0.04 3.20 3.23 1hqoA1 HIS 340 HD2 -0.22 -0.05 -0.23 -0.04 6.97 6.43 1hqoA1 HIS 340 HE1 -0.12 0.09 -0.06 -0.04 7.75 7.63 1hqoA1 ARG 343 HA -0.01 -0.11 0.24 -0.75 4.34 3.71 1hqoA1 ARG 343 HB2 -0.00 0.26 -0.77 -0.04 1.90 1.34 1hqoA1 ARG 343 HB3 0.05 -0.03 -0.33 -0.04 1.80 1.44 1hqoA1 ARG 343 HG2 0.01 -0.09 -0.04 -0.04 1.67 1.52 1hqoA1 ARG 343 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 1hqoA1 ARG 343 HD2 0.04 0.02 -0.12 -0.04 3.22 3.11 1hqoA1 ARG 343 HD3 0.00 -0.07 -0.06 -0.04 3.22 3.05 1hqoA1 ARG 344 H 0.03 0.29 0.07 -0.55 8.46 8.30 1hqoA1 ARG 344 HA 0.02 0.08 0.56 -0.75 4.34 4.25 1hqoA1 ARG 344 HB2 0.00 -0.08 0.08 -0.04 1.90 1.86 1hqoA1 ARG 344 HB3 0.00 -0.11 0.09 -0.04 1.80 1.74 1hqoA1 ARG 344 HG2 0.06 -0.03 0.09 -0.04 1.67 1.75 1hqoA1 ARG 344 HG3 0.08 0.33 0.18 -0.04 1.67 2.22 1hqoA1 ARG 344 HD2 0.08 0.09 0.00 -0.04 3.22 3.35 1hqoA1 ARG 344 HD3 -0.02 -0.10 -0.01 -0.04 3.22 3.04 1hqoA1 PRO 345 HA 0.01 0.11 0.50 -0.51 4.44 4.54 1hqoA1 PRO 345 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 1hqoA1 PRO 345 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1hqoA1 PRO 345 HG2 0.01 -0.05 0.15 -0.04 2.03 2.09 1hqoA1 PRO 345 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1hqoA1 PRO 345 HD2 0.01 0.06 0.30 -0.04 3.68 4.01 1hqoA1 PRO 345 HD3 0.01 0.28 0.28 -0.04 3.65 4.19 1hqoA1 ALA 346 H -0.00 0.18 -0.09 -0.55 8.40 7.95 1hqoA1 ALA 346 HA 0.01 0.09 0.32 -0.75 4.34 4.01 1hqoA1 ALA 346 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 1hqoA1 VAL 347 H -0.01 0.10 -0.45 -0.55 8.24 7.34 1hqoA1 VAL 347 HA -0.00 0.01 0.34 -0.75 4.13 3.73 1hqoA1 VAL 347 HB -0.01 0.32 -0.01 -0.04 2.12 2.38 1hqoA1 VAL 347 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 1hqoA1 VAL 347 HG23 -0.03 -0.03 -0.05 -0.04 0.95 0.79 1hqoA1 ILE 348 H 0.00 0.24 -0.31 -0.55 8.25 7.63 1hqoA1 ILE 348 HA -0.01 0.10 0.54 -0.75 4.18 4.06 1hqoA1 ILE 348 HB 0.00 0.02 0.17 -0.04 1.89 2.04 1hqoA1 ILE 348 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1hqoA1 ILE 348 HG13 -0.00 0.21 -0.11 -0.04 1.21 1.27 1hqoA1 ILE 348 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.73 1hqoA1 ILE 348 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 1hqoA1 LYS 349 H 0.02 0.64 0.04 -0.55 8.42 8.56 1hqoA1 LYS 349 HA 0.03 0.04 0.39 -0.75 4.32 4.03 1hqoA1 LYS 349 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 1hqoA1 LYS 349 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1hqoA1 LYS 349 HG2 0.04 0.15 0.13 -0.04 1.46 1.73 1hqoA1 LYS 349 HG3 0.06 0.03 -0.26 -0.04 1.46 1.25 1hqoA1 LYS 349 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1hqoA1 LYS 349 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1hqoA1 LYS 349 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1hqoA1 LYS 349 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1hqoA1 ALA 350 H 0.06 0.38 -0.29 -0.55 8.40 8.01 1hqoA1 ALA 350 HA 0.18 0.02 0.27 -0.75 4.34 4.05 1hqoA1 ALA 350 HB3 0.10 0.02 -0.11 -0.04 1.41 1.37 1hqoA1 LEU 351 H 0.06 0.34 -0.43 -0.55 8.37 7.80 1hqoA1 LEU 351 HA 0.12 -0.03 0.40 -0.75 4.35 4.09 1hqoA1 LEU 351 HB2 -0.04 0.14 0.10 -0.04 1.64 1.81 1hqoA1 LEU 351 HB3 -0.17 -0.07 0.02 -0.04 1.64 1.39 1hqoA1 LEU 351 HG -0.00 0.26 0.09 -0.04 1.64 1.95 1hqoA1 LEU 351 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 1hqoA1 LEU 351 HD23 -0.11 -0.04 -0.05 -0.04 0.89 0.65 1hqoA1 ARG 352 H 0.06 0.38 -0.26 -0.55 8.46 8.08 1hqoA1 ARG 352 HA 0.01 -0.06 0.41 -0.75 4.34 3.94 1hqoA1 ARG 352 HB2 0.05 0.32 0.20 -0.04 1.90 2.43 1hqoA1 ARG 352 HB3 0.03 -0.10 0.01 -0.04 1.80 1.71 1hqoA1 ARG 352 HG2 0.02 0.23 -0.01 -0.04 1.67 1.87 1hqoA1 ARG 352 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 1hqoA1 ARG 352 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 1hqoA1 ARG 352 HD3 -0.00 0.01 0.05 -0.04 3.22 3.24 1hqoA1 GLY 353 H 0.17 0.36 -0.42 -0.55 8.43 8.00 1hqoA1 GLY 353 HA2 0.40 0.05 0.20 -0.51 4.01 4.15 1hqoA1 GLY 353 HA3 0.23 0.10 0.71 -0.51 4.01 4.54 1hqoA1 GLU 354 H 0.36 0.07 0.01 -0.55 8.60 8.50 1hqoA1 GLU 354 HA 0.06 0.07 0.27 -0.75 4.29 3.94 1hqoA1 GLU 354 HB2 0.06 -0.06 0.15 -0.04 2.09 2.19 1hqoA1 GLU 354 HB3 0.30 -0.03 0.10 -0.04 1.99 2.32 1hqoA1 GLU 354 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 1hqoA1 GLU 354 HG3 0.03 -0.00 0.08 -0.04 2.34 2.40