============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 4 0.900 21.096 2.664 -8.801 -99.200 -91.000 PHE 10 1.000 5.751 -3.330 -6.885 -99.200 -91.000 PHE 13 1.000 17.500 3.313 -4.448 -99.200 -91.000 PHE 21 1.000 23.450 4.748 -5.577 -99.200 -91.000 TYR 23 0.840 32.151 -1.168 -0.152 -99.200 -91.000 TYR 29 0.840 15.432 -0.662 -2.294 -99.200 -91.000 TYR 35 0.840 2.209 -0.025 -4.947 -99.200 -91.000 TYR 43 0.840 18.474 -2.319 6.587 -99.200 -91.000 TRP 51 1.040 24.347 -1.676 -3.043 -99.200 -91.000 TRP6 51 1.020 23.785 0.010 -1.517 -99.200 -91.000 TYR 85 0.840 -12.302 -5.255 -2.321 -99.200 -91.000 HIS 86 0.900 -5.016 -4.336 -6.140 -99.200 -91.000 PHE 87 1.000 -4.090 5.103 -2.502 -99.200 -91.000 PHE 93 1.000 -20.671 -0.570 0.108 -99.200 -91.000 TYR 99 0.840 -34.815 -1.840 1.662 -99.200 -91.000 HIS 108 0.900 -9.925 6.452 -2.079 -99.200 -91.000 PHE 114 1.000 -8.311 4.586 7.367 -99.200 -91.000 TRP 115 1.040 -12.776 -1.028 2.866 -99.200 -91.000 TRP6 115 1.020 -12.429 -0.658 0.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlqA16 PRO 84 HA 0.07 -0.01 0.17 -0.51 4.44 4.15 2rlqA16 PRO 84 HB2 0.26 0.02 -0.10 -0.04 2.28 2.42 2rlqA16 PRO 84 HB3 0.13 -0.00 0.04 -0.04 2.02 2.16 2rlqA16 PRO 84 HG2 -0.07 -0.02 0.05 -0.04 2.03 1.95 2rlqA16 PRO 84 HG3 0.14 -0.04 0.05 -0.04 2.03 2.14 2rlqA16 PRO 84 HD2 0.07 0.01 -0.14 -0.04 3.68 3.58 2rlqA16 PRO 84 HD3 0.08 0.01 0.01 -0.04 3.65 3.70 2rlqA16 CYS 85 H -0.11 0.57 0.19 -0.55 8.50 8.60 2rlqA16 CYS 85 HA -0.39 0.12 0.70 -0.75 4.58 4.26 2rlqA16 CYS 85 HB2 -0.29 0.07 -0.11 -0.04 2.97 2.61 2rlqA16 CYS 85 HB3 -1.45 -0.10 -0.09 -0.04 2.97 1.28 2rlqA16 GLY 86 H 0.17 0.22 -0.00 -0.55 8.43 8.26 2rlqA16 GLY 86 HA2 0.08 0.01 0.27 -0.51 4.01 3.86 2rlqA16 GLY 86 HA3 0.12 0.23 0.67 -0.51 4.01 4.53 2rlqA16 HIS 87 H 0.31 0.46 0.02 -0.55 8.41 8.64 2rlqA16 HIS 87 HA -0.90 0.07 0.50 -0.75 4.63 3.55 2rlqA16 HIS 87 HB2 -0.48 0.20 -0.46 -0.04 3.26 2.48 2rlqA16 HIS 87 HB3 -0.23 -0.01 -0.08 -0.04 3.20 2.84 2rlqA16 HIS 87 HD2 -0.19 -0.23 -0.15 -0.04 6.97 6.36 2rlqA16 HIS 87 HE1 0.13 -0.01 -0.04 -0.04 7.75 7.79 2rlqA16 PRO 88 HA -0.94 0.11 0.36 -0.51 4.44 3.45 2rlqA16 PRO 88 HB2 -0.81 0.06 -0.00 -0.04 2.28 1.49 2rlqA16 PRO 88 HB3 -2.76 -0.04 0.01 -0.04 2.02 -0.82 2rlqA16 PRO 88 HG2 -1.41 0.30 -0.06 -0.04 2.03 0.83 2rlqA16 PRO 88 HG3 -1.36 -0.05 -0.02 -0.04 2.03 0.56 2rlqA16 PRO 88 HD2 -0.99 0.12 0.12 -0.04 3.68 2.90 2rlqA16 PRO 88 HD3 -0.65 0.06 0.07 -0.04 3.65 3.09 2rlqA16 GLY 89 H -0.11 -0.03 -0.54 -0.55 8.43 7.21 2rlqA16 GLY 89 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2rlqA16 GLY 89 HA3 -0.08 0.22 0.80 -0.51 4.01 4.44 2rlqA16 ASP 90 H 0.04 0.20 0.13 -0.55 8.40 8.21 2rlqA16 ASP 90 HA 0.19 0.20 0.69 -0.75 4.63 4.96 2rlqA16 ASP 90 HB2 0.28 0.00 0.07 -0.04 2.71 3.02 2rlqA16 ASP 90 HB3 0.39 0.01 -0.23 -0.04 2.70 2.83 2rlqA16 THR 91 H 0.24 0.24 0.03 -0.55 8.28 8.25 2rlqA16 THR 91 HA 0.06 0.26 0.89 -0.75 4.39 4.85 2rlqA16 THR 91 HB 0.14 0.13 -0.16 -0.04 4.32 4.40 2rlqA16 THR 91 HG23 0.30 0.01 -0.30 -0.04 1.22 1.18 2rlqA16 PRO 92 HA -0.13 0.14 0.48 -0.51 4.44 4.41 2rlqA16 PRO 92 HB2 -0.49 0.04 0.00 -0.04 2.28 1.80 2rlqA16 PRO 92 HB3 -0.24 0.02 0.07 -0.04 2.02 1.84 2rlqA16 PRO 92 HG2 -1.49 0.03 0.06 -0.04 2.03 0.59 2rlqA16 PRO 92 HG3 -0.39 0.06 0.06 -0.04 2.03 1.72 2rlqA16 PRO 92 HD2 -0.06 0.09 0.23 -0.04 3.68 3.89 2rlqA16 PRO 92 HD3 -0.10 0.20 0.14 -0.04 3.65 3.85 2rlqA16 PHE 93 H -0.20 0.03 -0.19 -0.55 8.34 7.43 2rlqA16 PHE 93 HA -0.31 0.11 0.45 -0.75 4.62 4.12 2rlqA16 PHE 93 HB2 -0.30 -0.08 0.03 -0.04 3.15 2.77 2rlqA16 PHE 93 HB3 -1.23 -0.01 -0.07 -0.04 3.06 1.72 2rlqA16 PHE 93 HD2 -0.56 -0.03 0.02 -0.04 7.28 6.67 2rlqA16 PHE 93 HE2 -0.12 0.01 0.04 -0.04 7.38 7.26 2rlqA16 PHE 93 HZ -0.09 -0.01 0.03 -0.04 7.32 7.21 2rlqA16 GLY 94 H 0.14 -0.02 -0.23 -0.55 8.43 7.78 2rlqA16 GLY 94 HA2 0.12 0.16 0.93 -0.51 4.01 4.71 2rlqA16 GLY 94 HA3 0.13 0.01 0.42 -0.51 4.01 4.06 2rlqA16 THR 95 H 0.11 0.81 0.31 -0.55 8.28 8.96 2rlqA16 THR 95 HA 0.10 0.14 0.73 -0.75 4.39 4.61 2rlqA16 THR 95 HB -0.08 -0.03 0.19 -0.04 4.32 4.36 2rlqA16 THR 95 HG23 0.00 0.00 -0.18 -0.04 1.22 1.01 2rlqA16 PHE 96 H -0.23 0.25 0.24 -0.55 8.34 8.05 2rlqA16 PHE 96 HA -0.16 0.09 0.74 -0.75 4.62 4.54 2rlqA16 PHE 96 HB2 -0.76 0.07 -0.23 -0.04 3.15 2.20 2rlqA16 PHE 96 HB3 -1.00 -0.00 -0.17 -0.04 3.06 1.85 2rlqA16 PHE 96 HD2 -0.30 -0.04 -0.19 -0.04 7.28 6.71 2rlqA16 PHE 96 HE2 -0.05 -0.06 -0.12 -0.04 7.38 7.10 2rlqA16 PHE 96 HZ -0.54 -0.06 -0.07 -0.04 7.32 6.61 2rlqA16 THR 97 H 0.02 0.92 0.37 -0.55 8.28 9.05 2rlqA16 THR 97 HA -0.21 0.15 0.79 -0.75 4.39 4.37 2rlqA16 THR 97 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 2rlqA16 THR 97 HG23 -0.07 0.01 0.07 -0.04 1.22 1.18 2rlqA16 LEU 98 H -0.09 0.19 0.16 -0.55 8.37 8.09 2rlqA16 LEU 98 HA 0.08 0.39 1.17 -0.75 4.35 5.24 2rlqA16 LEU 98 HB2 -0.12 -0.06 0.02 -0.04 1.64 1.45 2rlqA16 LEU 98 HB3 -0.00 0.00 -0.07 -0.04 1.64 1.52 2rlqA16 LEU 98 HG -0.04 -0.05 -0.35 -0.04 1.64 1.16 2rlqA16 LEU 98 HD13 -0.71 0.00 -0.33 -0.04 0.93 -0.15 2rlqA16 LEU 98 HD23 0.24 0.07 -0.21 -0.04 0.89 0.95 2rlqA16 THR 99 H 0.08 0.89 0.46 -0.55 8.28 9.16 2rlqA16 THR 99 HA 0.00 0.13 1.01 -0.75 4.39 4.77 2rlqA16 THR 99 HB -0.00 0.03 0.06 -0.04 4.32 4.36 2rlqA16 THR 99 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 2rlqA16 GLY 100 H 0.00 0.18 0.23 -0.55 8.43 8.30 2rlqA16 GLY 100 HA2 0.01 0.06 0.36 -0.51 4.01 3.92 2rlqA16 GLY 100 HA3 0.02 0.30 0.85 -0.51 4.01 4.67 2rlqA16 GLY 101 H -0.00 -0.06 -0.05 -0.55 8.43 7.77 2rlqA16 GLY 101 HA2 -0.01 0.11 0.35 -0.51 4.01 3.95 2rlqA16 GLY 101 HA3 -0.00 0.12 0.23 -0.51 4.01 3.84 2rlqA16 ASN 102 H -0.02 0.01 -0.13 -0.55 8.53 7.84 2rlqA16 ASN 102 HA -0.08 0.15 0.36 -0.75 4.76 4.43 2rlqA16 ASN 102 HB2 -0.05 0.19 -0.10 -0.04 2.88 2.89 2rlqA16 ASN 102 HB3 -0.07 0.00 0.25 -0.04 2.79 2.93 2rlqA16 ASN 102 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.95 2rlqA16 ASN 102 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.67 2rlqA16 VAL 103 H -0.09 0.07 -0.37 -0.55 8.24 7.31 2rlqA16 VAL 103 HA -0.40 0.21 0.70 -0.75 4.13 3.88 2rlqA16 VAL 103 HB -0.03 -0.11 0.05 -0.04 2.12 1.99 2rlqA16 VAL 103 HG13 -0.05 0.04 -0.19 -0.04 0.97 0.73 2rlqA16 VAL 103 HG23 -0.01 -0.04 -0.25 -0.04 0.95 0.61 2rlqA16 PHE 104 H -0.00 0.22 0.00 -0.55 8.34 8.01 2rlqA16 PHE 104 HA 0.37 0.23 0.72 -0.75 4.62 5.19 2rlqA16 PHE 104 HB2 0.19 0.02 0.10 -0.04 3.15 3.41 2rlqA16 PHE 104 HB3 0.50 -0.08 -0.16 -0.04 3.06 3.28 2rlqA16 PHE 104 HD2 0.26 -0.00 -0.04 -0.04 7.28 7.45 2rlqA16 PHE 104 HE2 0.10 0.01 -0.04 -0.04 7.38 7.41 2rlqA16 PHE 104 HZ -0.07 0.01 -0.04 -0.04 7.32 7.18 2rlqA16 GLU 105 H 0.03 0.13 -0.69 -0.55 8.60 7.52 2rlqA16 GLU 105 HA -0.02 0.14 0.66 -0.75 4.29 4.31 2rlqA16 GLU 105 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 2rlqA16 GLU 105 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 2rlqA16 GLU 105 HG2 0.00 -0.12 -0.22 -0.04 2.34 1.96 2rlqA16 GLU 105 HG3 -0.00 0.17 -0.45 -0.04 2.34 2.01 2rlqA16 TYR 106 H 0.11 0.12 0.09 -0.55 8.29 8.07 2rlqA16 TYR 106 HA -0.21 0.14 0.69 -0.75 4.56 4.42 2rlqA16 TYR 106 HB2 -0.06 -0.03 0.10 -0.04 3.06 3.02 2rlqA16 TYR 106 HB3 -0.08 0.03 -0.07 -0.04 2.98 2.82 2rlqA16 TYR 106 HD2 -0.09 -0.05 -0.23 -0.04 7.15 6.74 2rlqA16 TYR 106 HE2 -0.08 0.07 -0.11 -0.04 6.85 6.69 2rlqA16 GLY 107 H -0.05 0.74 0.34 -0.55 8.43 8.91 2rlqA16 GLY 107 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2rlqA16 GLY 107 HA3 0.03 0.14 0.74 -0.51 4.01 4.41 2rlqA16 VAL 108 H -0.10 0.19 -0.15 -0.55 8.24 7.63 2rlqA16 VAL 108 HA 0.06 0.27 0.82 -0.75 4.13 4.52 2rlqA16 VAL 108 HB 0.02 -0.04 -0.30 -0.04 2.12 1.76 2rlqA16 VAL 108 HG13 0.10 0.21 -0.05 -0.04 0.97 1.19 2rlqA16 VAL 108 HG23 0.10 0.00 -0.25 -0.04 0.95 0.77 2rlqA16 LYS 109 H 0.14 0.79 0.39 -0.55 8.42 9.19 2rlqA16 LYS 109 HA 0.42 0.24 1.14 -0.75 4.32 5.36 2rlqA16 LYS 109 HB2 0.10 -0.07 0.17 -0.04 1.87 2.02 2rlqA16 LYS 109 HB3 0.26 -0.00 -0.08 -0.04 1.79 1.93 2rlqA16 LYS 109 HG2 0.20 -0.03 -0.16 -0.04 1.46 1.42 2rlqA16 LYS 109 HG3 0.11 0.06 -0.24 -0.04 1.46 1.34 2rlqA16 LYS 109 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 2rlqA16 LYS 109 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 2rlqA16 LYS 109 HE2 -0.29 -0.00 -0.06 -0.04 2.99 2.59 2rlqA16 LYS 109 HE3 -0.39 -0.01 -0.11 -0.04 2.99 2.43 2rlqA16 ALA 110 H 0.46 0.92 0.33 -0.55 8.40 9.57 2rlqA16 ALA 110 HA 0.09 0.20 0.94 -0.75 4.34 4.82 2rlqA16 ALA 110 HB3 -0.60 0.00 0.10 -0.04 1.41 0.87 2rlqA16 VAL 111 H 0.10 0.59 0.26 -0.55 8.24 8.64 2rlqA16 VAL 111 HA 0.25 0.10 0.82 -0.75 4.13 4.55 2rlqA16 VAL 111 HB 0.06 -0.02 0.11 -0.04 2.12 2.24 2rlqA16 VAL 111 HG13 0.08 0.00 -0.20 -0.04 0.97 0.81 2rlqA16 VAL 111 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 2rlqA16 TYR 112 H 0.38 0.80 0.47 -0.55 8.29 9.38 2rlqA16 TYR 112 HA 0.16 0.03 0.96 -0.75 4.56 4.96 2rlqA16 TYR 112 HB2 0.03 0.12 0.14 -0.04 3.06 3.31 2rlqA16 TYR 112 HB3 0.05 -0.03 -0.07 -0.04 2.98 2.89 2rlqA16 TYR 112 HD2 -0.01 0.06 -0.08 -0.04 7.15 7.07 2rlqA16 TYR 112 HE2 -0.30 -0.09 -0.26 -0.04 6.85 6.16 2rlqA16 THR 113 H 0.14 0.72 0.28 -0.55 8.28 8.87 2rlqA16 THR 113 HA 0.09 0.15 1.01 -0.75 4.39 4.89 2rlqA16 THR 113 HB 0.05 0.00 -0.18 -0.04 4.32 4.15 2rlqA16 THR 113 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 2rlqA16 CYS 114 H 0.07 0.13 0.07 -0.55 8.50 8.23 2rlqA16 CYS 114 HA 0.12 -0.03 0.57 -0.75 4.58 4.48 2rlqA16 CYS 114 HB2 0.07 0.05 -0.18 -0.04 2.97 2.87 2rlqA16 CYS 114 HB3 0.16 -0.01 -0.35 -0.04 2.97 2.72 2rlqA16 ASN 115 H 0.20 0.05 -0.03 -0.55 8.53 8.21 2rlqA16 ASN 115 HA 0.06 0.10 0.44 -0.75 4.76 4.60 2rlqA16 ASN 115 HB2 0.28 0.38 0.21 -0.04 2.88 3.71 2rlqA16 ASN 115 HB3 0.25 -0.17 -0.02 -0.04 2.79 2.80 2rlqA16 ASN 115 HD21 0.21 0.52 0.22 -0.04 7.03 7.93 2rlqA16 ASN 115 HD22 0.11 -0.06 0.08 -0.04 7.74 7.83 2rlqA16 GLU 116 H -0.03 0.12 0.17 -0.55 8.60 8.31 2rlqA16 GLU 116 HA -0.15 0.19 0.46 -0.75 4.29 4.03 2rlqA16 GLU 116 HB2 -0.09 0.02 0.15 -0.04 2.09 2.13 2rlqA16 GLU 116 HB3 -0.17 -0.05 0.18 -0.04 1.99 1.91 2rlqA16 GLU 116 HG2 -0.67 -0.01 -0.14 -0.04 2.34 1.48 2rlqA16 GLU 116 HG3 -0.23 0.04 0.09 -0.04 2.34 2.20 2rlqA16 GLY 117 H -0.28 0.05 -0.03 -0.55 8.43 7.61 2rlqA16 GLY 117 HA2 -0.97 0.12 0.49 -0.51 4.01 3.14 2rlqA16 GLY 117 HA3 -0.44 0.01 0.33 -0.51 4.01 3.40 2rlqA16 TYR 118 H -0.14 0.27 -0.94 -0.55 8.29 6.94 2rlqA16 TYR 118 HA -0.05 0.15 1.01 -0.75 4.56 4.92 2rlqA16 TYR 118 HB2 0.02 -0.21 -0.15 -0.04 3.06 2.68 2rlqA16 TYR 118 HB3 -0.03 0.03 -0.16 -0.04 2.98 2.77 2rlqA16 TYR 118 HD2 0.01 0.04 -0.38 -0.04 7.15 6.77 2rlqA16 TYR 118 HE2 0.07 0.01 -0.00 -0.04 6.85 6.89 2rlqA16 GLN 119 H 0.10 0.81 0.25 -0.55 8.47 9.09 2rlqA16 GLN 119 HA 0.03 0.11 0.74 -0.75 4.36 4.48 2rlqA16 GLN 119 HB2 -0.00 0.02 0.01 -0.04 2.15 2.14 2rlqA16 GLN 119 HB3 -0.02 0.15 -0.10 -0.04 2.02 2.01 2rlqA16 GLN 119 HG2 -0.02 0.03 -0.15 -0.04 2.40 2.22 2rlqA16 GLN 119 HG3 -0.01 -0.02 -0.31 -0.04 2.39 2.01 2rlqA16 GLN 119 HE21 -0.00 0.09 -0.26 -0.04 6.97 6.76 2rlqA16 GLN 119 HE22 -0.01 -0.09 -0.30 -0.04 7.69 7.25 2rlqA16 LEU 120 H 0.02 0.15 0.16 -0.55 8.37 8.16 2rlqA16 LEU 120 HA -0.00 0.12 0.68 -0.75 4.35 4.40 2rlqA16 LEU 120 HB2 0.04 -0.11 0.16 -0.04 1.64 1.69 2rlqA16 LEU 120 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 2rlqA16 LEU 120 HG 0.07 0.01 0.04 -0.04 1.64 1.72 2rlqA16 LEU 120 HD13 0.01 0.06 -0.11 -0.04 0.93 0.85 2rlqA16 LEU 120 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.73 2rlqA16 LEU 121 H -0.03 0.82 0.46 -0.55 8.37 9.07 2rlqA16 LEU 121 HA -0.01 0.12 0.88 -0.75 4.35 4.58 2rlqA16 LEU 121 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 2rlqA16 LEU 121 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.52 2rlqA16 LEU 121 HG -0.03 -0.02 -0.03 -0.04 1.64 1.51 2rlqA16 LEU 121 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2rlqA16 LEU 121 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 2rlqA16 GLY 122 H -0.01 0.14 0.14 -0.55 8.43 8.16 2rlqA16 GLY 122 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2rlqA16 GLY 122 HA3 -0.02 0.21 0.94 -0.51 4.01 4.64 2rlqA16 GLU 123 H -0.00 0.10 0.19 -0.55 8.60 8.34 2rlqA16 GLU 123 HA 0.03 0.15 0.55 -0.75 4.29 4.26 2rlqA16 GLU 123 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2rlqA16 GLU 123 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 2rlqA16 GLU 123 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2rlqA16 GLU 123 HG3 0.01 -0.07 0.09 -0.04 2.34 2.32 2rlqA16 ILE 124 H -0.00 -0.03 0.05 -0.55 8.25 7.71 2rlqA16 ILE 124 HA 0.05 0.06 0.57 -0.75 4.18 4.11 2rlqA16 ILE 124 HB -0.07 0.00 0.17 -0.04 1.89 1.96 2rlqA16 ILE 124 HG12 -0.03 -0.12 0.09 -0.04 1.49 1.39 2rlqA16 ILE 124 HG13 -0.08 0.03 0.06 -0.04 1.21 1.18 2rlqA16 ILE 124 HG23 -0.21 -0.00 0.02 -0.04 0.93 0.69 2rlqA16 ILE 124 HD13 -0.06 0.02 -0.04 -0.04 0.88 0.76 2rlqA16 ASN 125 H 0.27 0.13 0.25 -0.55 8.53 8.63 2rlqA16 ASN 125 HA 0.06 0.18 0.76 -0.75 4.76 5.00 2rlqA16 ASN 125 HB2 0.13 0.13 0.22 -0.04 2.88 3.32 2rlqA16 ASN 125 HB3 0.10 0.07 -0.10 -0.04 2.79 2.81 2rlqA16 ASN 125 HD21 0.10 0.11 0.01 -0.04 7.03 7.21 2rlqA16 ASN 125 HD22 0.07 -0.06 -0.05 -0.04 7.74 7.66 2rlqA16 TYR 126 H 0.03 0.10 0.20 -0.55 8.29 8.07 2rlqA16 TYR 126 HA 0.22 0.41 1.24 -0.75 4.56 5.67 2rlqA16 TYR 126 HB2 0.12 -0.01 -0.26 -0.04 3.06 2.87 2rlqA16 TYR 126 HB3 0.09 -0.02 -0.26 -0.04 2.98 2.75 2rlqA16 TYR 126 HD2 0.09 -0.09 -0.19 -0.04 7.15 6.92 2rlqA16 TYR 126 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 2rlqA16 ARG 127 H 0.27 0.56 0.25 -0.55 8.46 8.99 2rlqA16 ARG 127 HA -0.05 0.15 0.75 -0.75 4.34 4.43 2rlqA16 ARG 127 HB2 0.04 -0.12 0.08 -0.04 1.90 1.85 2rlqA16 ARG 127 HB3 0.24 0.16 -0.08 -0.04 1.80 2.07 2rlqA16 ARG 127 HG2 -0.08 0.12 -0.31 -0.04 1.67 1.36 2rlqA16 ARG 127 HG3 -0.00 -0.07 -0.38 -0.04 1.67 1.17 2rlqA16 ARG 127 HD2 -0.20 -0.12 -0.43 -0.04 3.22 2.43 2rlqA16 ARG 127 HD3 -0.23 -0.06 -0.12 -0.04 3.22 2.76 2rlqA16 GLU 128 H 0.15 0.20 0.10 -0.55 8.60 8.50 2rlqA16 GLU 128 HA 0.38 0.26 1.16 -0.75 4.29 5.33 2rlqA16 GLU 128 HB2 0.44 -0.01 -0.11 -0.04 2.09 2.37 2rlqA16 GLU 128 HB3 0.17 -0.05 0.06 -0.04 1.99 2.13 2rlqA16 GLU 128 HG2 0.10 -0.02 -0.37 -0.04 2.34 2.00 2rlqA16 GLU 128 HG3 0.16 0.10 -0.22 -0.04 2.34 2.34 2rlqA16 CYS 129 H -0.04 0.86 0.27 -0.55 8.50 9.04 2rlqA16 CYS 129 HA -0.38 0.27 0.74 -0.75 4.58 4.45 2rlqA16 CYS 129 HB2 -2.09 0.02 0.01 -0.04 2.97 0.87 2rlqA16 CYS 129 HB3 -0.67 -0.16 0.31 -0.04 2.97 2.41 2rlqA16 ASP 130 H -0.05 0.67 0.24 -0.55 8.40 8.71 2rlqA16 ASP 130 HA 0.07 0.19 0.86 -0.75 4.63 5.01 2rlqA16 ASP 130 HB2 0.04 0.06 0.01 -0.04 2.71 2.79 2rlqA16 ASP 130 HB3 0.04 -0.07 0.10 -0.04 2.70 2.72 2rlqA16 THR 131 H 0.05 0.17 0.15 -0.55 8.28 8.10 2rlqA16 THR 131 HA 0.05 0.12 0.26 -0.75 4.39 4.07 2rlqA16 THR 131 HB -0.05 0.00 0.12 -0.04 4.32 4.35 2rlqA16 THR 131 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2rlqA16 ASP 132 H 0.05 -0.04 -0.46 -0.55 8.40 7.40 2rlqA16 ASP 132 HA 0.04 0.13 0.58 -0.75 4.63 4.62 2rlqA16 ASP 132 HB2 0.03 -0.05 0.04 -0.04 2.71 2.68 2rlqA16 ASP 132 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 2rlqA16 GLY 133 H 0.06 0.42 -0.31 -0.55 8.43 8.06 2rlqA16 GLY 133 HA2 -0.27 0.04 0.26 -0.51 4.01 3.53 2rlqA16 GLY 133 HA3 -0.05 0.23 0.84 -0.51 4.01 4.53 2rlqA16 TRP 134 H -0.10 0.18 0.07 -0.55 7.97 7.58 2rlqA16 TRP 134 HA -0.02 0.02 0.39 -0.75 4.62 4.26 2rlqA16 TRP 134 HB2 -0.03 0.04 0.12 -0.04 3.23 3.31 2rlqA16 TRP 134 HB3 -0.03 0.10 -0.08 -0.04 3.23 3.18 2rlqA16 TRP 134 HD1 -0.05 0.14 -0.08 -0.04 7.22 7.19 2rlqA16 TRP 134 HE1 -0.05 -0.14 -0.61 -0.04 10.20 9.35 2rlqA16 TRP 134 HE3 0.02 -0.01 -0.55 -0.04 7.59 7.01 2rlqA16 TRP 134 HZ2 0.39 -0.07 -0.17 -0.04 7.44 7.54 2rlqA16 TRP 134 HZ3 0.07 -0.03 -0.12 -0.04 7.13 7.00 2rlqA16 TRP 134 HH2 0.11 -0.00 -0.22 -0.04 7.19 7.04 2rlqA16 THR 135 H 0.15 0.66 0.42 -0.55 8.28 8.96 2rlqA16 THR 135 HA 0.06 0.08 0.40 -0.75 4.39 4.17 2rlqA16 THR 135 HB 0.02 -0.08 0.18 -0.04 4.32 4.39 2rlqA16 THR 135 HG23 0.04 0.04 0.13 -0.04 1.22 1.39 2rlqA16 ASN 136 H -0.00 0.03 0.16 -0.55 8.53 8.17 2rlqA16 ASN 136 HA -0.05 -0.03 0.33 -0.75 4.76 4.26 2rlqA16 ASN 136 HB2 -0.11 0.25 -0.05 -0.04 2.88 2.93 2rlqA16 ASN 136 HB3 -0.14 -0.05 0.22 -0.04 2.79 2.78 2rlqA16 ASN 136 HD21 -0.39 0.17 0.09 -0.04 7.03 6.86 2rlqA16 ASN 136 HD22 -0.35 -0.07 -0.00 -0.04 7.74 7.28 2rlqA16 ASP 137 H -0.11 0.17 0.18 -0.55 8.40 8.10 2rlqA16 ASP 137 HA -0.09 0.23 0.49 -0.75 4.63 4.51 2rlqA16 ASP 137 HB2 -0.06 0.03 -0.05 -0.04 2.71 2.58 2rlqA16 ASP 137 HB3 -0.09 -0.01 -0.06 -0.04 2.70 2.50 2rlqA16 ILE 138 H -0.19 0.12 0.08 -0.55 8.25 7.71 2rlqA16 ILE 138 HA -0.75 0.08 0.36 -0.75 4.18 3.12 2rlqA16 ILE 138 HB -0.22 -0.07 0.16 -0.04 1.89 1.71 2rlqA16 ILE 138 HG12 -0.37 0.06 -0.11 -0.04 1.49 1.02 2rlqA16 ILE 138 HG13 -0.21 -0.05 0.09 -0.04 1.21 0.99 2rlqA16 ILE 138 HG23 -0.44 0.06 -0.18 -0.04 0.93 0.33 2rlqA16 ILE 138 HD13 -0.10 0.04 0.04 -0.04 0.88 0.82 2rlqA16 PRO 139 HA -0.14 0.03 0.30 -0.51 4.44 4.13 2rlqA16 PRO 139 HB2 -0.07 0.06 0.04 -0.04 2.28 2.27 2rlqA16 PRO 139 HB3 -0.09 0.15 -0.09 -0.04 2.02 1.96 2rlqA16 PRO 139 HG2 -0.19 -0.04 -0.15 -0.04 2.03 1.61 2rlqA16 PRO 139 HG3 -0.04 0.07 -0.18 -0.04 2.03 1.85 2rlqA16 PRO 139 HD2 -1.35 0.03 0.04 -0.04 3.68 2.37 2rlqA16 PRO 139 HD3 -0.40 0.21 -0.04 -0.04 3.65 3.37 2rlqA16 ILE 140 H -0.08 0.35 0.25 -0.55 8.25 8.22 2rlqA16 ILE 140 HA -0.12 0.15 0.70 -0.75 4.18 4.16 2rlqA16 ILE 140 HB -0.07 0.18 0.20 -0.04 1.89 2.16 2rlqA16 ILE 140 HG12 -0.08 0.05 -0.06 -0.04 1.49 1.36 2rlqA16 ILE 140 HG13 -0.08 -0.03 0.03 -0.04 1.21 1.10 2rlqA16 ILE 140 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 2rlqA16 ILE 140 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.76 2rlqA16 CYS 141 H -0.25 0.23 0.13 -0.55 8.50 8.06 2rlqA16 CYS 141 HA -0.09 0.22 1.05 -0.75 4.58 5.00 2rlqA16 CYS 141 HB2 -0.04 0.05 -0.15 -0.04 2.97 2.78 2rlqA16 CYS 141 HB3 -0.38 -0.05 0.13 -0.04 2.97 2.63 2rlqA16 GLU 142 H -0.07 0.72 0.28 -0.55 8.60 8.98 2rlqA16 GLU 142 HA -0.18 0.15 0.98 -0.75 4.29 4.48 2rlqA16 GLU 142 HB2 -0.05 0.01 0.04 -0.04 2.09 2.05 2rlqA16 GLU 142 HB3 -0.01 0.17 -0.03 -0.04 1.99 2.07 2rlqA16 GLU 142 HG2 -0.11 -0.05 -0.14 -0.04 2.34 2.00 2rlqA16 GLU 142 HG3 -0.04 0.00 -0.02 -0.04 2.34 2.24 2rlqA16 VAL 143 H 0.06 0.11 0.19 -0.55 8.24 8.05 2rlqA16 VAL 143 HA 0.16 0.14 0.75 -0.75 4.13 4.43 2rlqA16 VAL 143 HB 0.18 0.02 0.01 -0.04 2.12 2.28 2rlqA16 VAL 143 HG13 -0.06 0.03 0.09 -0.04 0.97 1.00 2rlqA16 VAL 143 HG23 0.18 -0.00 0.11 -0.04 0.95 1.19 2rlqA16 VAL 144 H -0.13 0.65 0.33 -0.55 8.24 8.55 2rlqA16 VAL 144 HA -0.04 0.05 0.46 -0.75 4.13 3.85 2rlqA16 VAL 144 HB -0.13 -0.10 0.08 -0.04 2.12 1.94 2rlqA16 VAL 144 HG13 -0.09 -0.02 -0.26 -0.04 0.97 0.55 2rlqA16 VAL 144 HG23 -0.14 0.04 -0.32 -0.04 0.95 0.49 2rlqA16 LYS 145 H -0.05 0.17 0.19 -0.55 8.42 8.17 2rlqA16 LYS 145 HA -0.07 0.46 0.99 -0.75 4.32 4.94 2rlqA16 LYS 145 HB2 -0.04 -0.07 -0.04 -0.04 1.87 1.68 2rlqA16 LYS 145 HB3 -0.04 0.05 0.07 -0.04 1.79 1.83 2rlqA16 LYS 145 HG2 0.04 -0.00 -0.29 -0.04 1.46 1.16 2rlqA16 LYS 145 HG3 0.02 0.31 -0.20 -0.04 1.46 1.55 2rlqA16 LYS 145 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 2rlqA16 LYS 145 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.54 2rlqA16 LYS 145 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 2rlqA16 LYS 145 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 2rlqA16 CYS 146 H -0.20 0.46 0.15 -0.55 8.50 8.36 2rlqA16 CYS 146 HA -0.36 0.25 0.69 -0.75 4.58 4.40 2rlqA16 CYS 146 HB2 -1.42 0.04 -0.16 -0.04 2.97 1.39 2rlqA16 CYS 146 HB3 -1.96 -0.10 -0.06 -0.04 2.97 0.82 2rlqA16 LEU 147 H -0.18 0.05 0.08 -0.55 8.37 7.78 2rlqA16 LEU 147 HA 0.08 0.16 0.52 -0.75 4.35 4.36 2rlqA16 LEU 147 HB2 0.19 -0.09 0.08 -0.04 1.64 1.78 2rlqA16 LEU 147 HB3 0.13 0.11 -0.01 -0.04 1.64 1.83 2rlqA16 LEU 147 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 2rlqA16 LEU 147 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 2rlqA16 LEU 147 HD23 0.05 0.02 0.00 -0.04 0.89 0.91 2rlqA16 PRO 148 HA 0.26 0.03 0.46 -0.51 4.44 4.68 2rlqA16 PRO 148 HB2 0.17 0.05 -0.02 -0.04 2.28 2.44 2rlqA16 PRO 148 HB3 0.28 0.04 0.11 -0.04 2.02 2.41 2rlqA16 PRO 148 HG2 0.10 0.00 0.11 -0.04 2.03 2.21 2rlqA16 PRO 148 HG3 0.11 0.05 0.09 -0.04 2.03 2.24 2rlqA16 PRO 148 HD2 0.11 0.04 0.22 -0.04 3.68 4.01 2rlqA16 PRO 148 HD3 0.14 0.19 0.23 -0.04 3.65 4.17 2rlqA16 VAL 149 H -0.17 0.13 0.17 -0.55 8.24 7.83 2rlqA16 VAL 149 HA 0.00 0.08 0.59 -0.75 4.13 4.05 2rlqA16 VAL 149 HB -0.26 0.02 -0.00 -0.04 2.12 1.84 2rlqA16 VAL 149 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 2rlqA16 VAL 149 HG23 -0.55 0.02 -0.06 -0.04 0.95 0.32 2rlqA16 THR 150 H 0.02 0.08 0.08 -0.55 8.28 7.91 2rlqA16 THR 150 HA 0.04 0.16 0.70 -0.75 4.39 4.54 2rlqA16 THR 150 HB 0.01 0.06 0.09 -0.04 4.32 4.43 2rlqA16 THR 150 HG23 0.02 0.01 0.00 -0.04 1.22 1.22 2rlqA16 ALA 151 H -0.00 0.22 0.14 -0.55 8.40 8.21 2rlqA16 ALA 151 HA 0.14 0.01 0.24 -0.75 4.34 3.98 2rlqA16 ALA 151 HB3 0.02 0.09 -0.00 -0.04 1.41 1.48 2rlqA16 PRO 152 HA -0.21 0.22 0.75 -0.51 4.44 4.70 2rlqA16 PRO 152 HB2 -0.18 -0.27 -0.08 -0.04 2.28 1.71 2rlqA16 PRO 152 HB3 -0.36 0.25 -0.03 -0.04 2.02 1.84 2rlqA16 PRO 152 HG2 -0.08 -0.09 -0.21 -0.04 2.03 1.61 2rlqA16 PRO 152 HG3 -0.17 0.04 -0.19 -0.04 2.03 1.67 2rlqA16 PRO 152 HD2 0.05 0.11 -0.22 -0.04 3.68 3.58 2rlqA16 PRO 152 HD3 -0.19 0.13 -0.14 -0.04 3.65 3.40 2rlqA16 GLU 153 H -0.14 0.09 0.16 -0.55 8.60 8.16 2rlqA16 GLU 153 HA -0.10 0.13 0.26 -0.75 4.29 3.84 2rlqA16 GLU 153 HB2 -0.12 0.07 0.05 -0.04 2.09 2.06 2rlqA16 GLU 153 HB3 -0.10 0.03 0.14 -0.04 1.99 2.02 2rlqA16 GLU 153 HG2 -0.13 -0.23 0.19 -0.04 2.34 2.13 2rlqA16 GLU 153 HG3 -0.21 0.07 0.15 -0.04 2.34 2.31 2rlqA16 ASN 154 H -0.22 -0.05 -0.08 -0.55 8.53 7.63 2rlqA16 ASN 154 HA -0.22 0.30 0.94 -0.75 4.76 5.02 2rlqA16 ASN 154 HB2 -0.82 0.03 0.09 -0.04 2.88 2.14 2rlqA16 ASN 154 HB3 -0.86 -0.04 0.17 -0.04 2.79 2.03 2rlqA16 ASN 154 HD21 -0.45 0.14 0.05 -0.04 7.03 6.73 2rlqA16 ASN 154 HD22 -0.29 0.00 -0.04 -0.04 7.74 7.37 2rlqA16 GLY 155 H -0.10 0.55 -0.50 -0.55 8.43 7.83 2rlqA16 GLY 155 HA2 -0.02 0.02 0.57 -0.51 4.01 4.07 2rlqA16 GLY 155 HA3 -0.03 0.02 0.41 -0.51 4.01 3.91 2rlqA16 LYS 156 H 0.05 0.75 0.40 -0.55 8.42 9.06 2rlqA16 LYS 156 HA 0.05 0.15 0.77 -0.75 4.32 4.53 2rlqA16 LYS 156 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 2rlqA16 LYS 156 HB3 0.01 0.06 -0.18 -0.04 1.79 1.65 2rlqA16 LYS 156 HG2 0.02 -0.08 -0.17 -0.04 1.46 1.19 2rlqA16 LYS 156 HG3 0.03 0.04 -0.30 -0.04 1.46 1.19 2rlqA16 LYS 156 HD2 0.01 0.07 -0.07 -0.04 1.69 1.66 2rlqA16 LYS 156 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.50 2rlqA16 LYS 156 HE2 0.02 -0.04 -0.15 -0.04 2.99 2.77 2rlqA16 LYS 156 HE3 0.01 0.02 -0.12 -0.04 2.99 2.86 2rlqA16 ILE 157 H 0.05 0.22 0.22 -0.55 8.25 8.20 2rlqA16 ILE 157 HA -0.02 0.08 0.92 -0.75 4.18 4.40 2rlqA16 ILE 157 HB -0.01 0.12 0.17 -0.04 1.89 2.13 2rlqA16 ILE 157 HG12 -0.15 -0.07 -0.15 -0.04 1.49 1.07 2rlqA16 ILE 157 HG13 0.12 -0.01 0.00 -0.04 1.21 1.29 2rlqA16 ILE 157 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.61 2rlqA16 ILE 157 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.59 2rlqA16 VAL 158 H -0.11 0.73 0.34 -0.55 8.24 8.65 2rlqA16 VAL 158 HA -0.01 0.06 0.40 -0.75 4.13 3.83 2rlqA16 VAL 158 HB -0.02 -0.02 0.02 -0.04 2.12 2.05 2rlqA16 VAL 158 HG13 -0.02 -0.00 -0.31 -0.04 0.97 0.60 2rlqA16 VAL 158 HG23 -0.07 0.04 -0.02 -0.04 0.95 0.86 2rlqA16 SER 159 H -0.07 0.05 -0.09 -0.55 8.46 7.80 2rlqA16 SER 159 HA -0.01 0.21 0.79 -0.75 4.49 4.72 2rlqA16 SER 159 HB2 -0.03 0.01 0.01 -0.04 3.95 3.91 2rlqA16 SER 159 HB3 -0.02 0.05 0.07 -0.04 3.93 3.98 2rlqA16 SER 160 H 0.01 0.05 0.05 -0.55 8.46 8.02 2rlqA16 SER 160 HA 0.06 0.23 0.58 -0.75 4.49 4.59 2rlqA16 SER 160 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 2rlqA16 SER 160 HB3 0.01 0.23 -0.06 -0.04 3.93 4.07 2rlqA16 ALA 161 H -0.03 0.13 0.14 -0.55 8.40 8.09 2rlqA16 ALA 161 HA -0.07 0.01 0.27 -0.75 4.34 3.80 2rlqA16 ALA 161 HB3 -0.17 0.06 0.05 -0.04 1.41 1.31 2rlqA16 MET 162 H -0.07 -0.03 -0.38 -0.55 8.47 7.44 2rlqA16 MET 162 HA -0.18 0.33 0.70 -0.75 4.52 4.62 2rlqA16 MET 162 HB2 -0.02 0.08 -0.07 -0.04 2.15 2.10 2rlqA16 MET 162 HB3 -0.01 -0.06 0.14 -0.04 2.03 2.06 2rlqA16 MET 162 HG2 0.03 -0.03 -0.01 -0.04 2.63 2.57 2rlqA16 MET 162 HG3 -0.01 0.01 -0.14 -0.04 2.56 2.38 2rlqA16 MET 162 HE3 -0.16 0.03 0.02 -0.04 2.10 1.94 2rlqA16 GLU 163 H -0.10 0.66 0.26 -0.55 8.60 8.87 2rlqA16 GLU 163 HA -0.02 0.22 0.77 -0.75 4.29 4.50 2rlqA16 GLU 163 HB2 -0.02 -0.08 0.04 -0.04 2.09 1.98 2rlqA16 GLU 163 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 2rlqA16 GLU 163 HG2 -0.01 0.09 -0.06 -0.04 2.34 2.31 2rlqA16 GLU 163 HG3 -0.03 -0.09 -0.40 -0.04 2.34 1.78 2rlqA16 PRO 164 HA -0.01 0.11 0.33 -0.51 4.44 4.37 2rlqA16 PRO 164 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2rlqA16 PRO 164 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2rlqA16 PRO 164 HG2 0.00 -0.02 0.10 -0.04 2.03 2.08 2rlqA16 PRO 164 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2rlqA16 PRO 164 HD2 -0.01 0.09 0.25 -0.04 3.68 3.96 2rlqA16 PRO 164 HD3 -0.00 0.18 0.13 -0.04 3.65 3.92 2rlqA16 ASP 165 H 0.00 0.03 -0.28 -0.55 8.40 7.61 2rlqA16 ASP 165 HA 0.03 0.17 0.58 -0.75 4.63 4.65 2rlqA16 ASP 165 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 2rlqA16 ASP 165 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 2rlqA16 ARG 166 H -0.01 -0.04 -0.41 -0.55 8.46 7.45 2rlqA16 ARG 166 HA 0.07 0.12 0.60 -0.75 4.34 4.38 2rlqA16 ARG 166 HB2 -0.08 -0.15 0.21 -0.04 1.90 1.84 2rlqA16 ARG 166 HB3 -0.08 0.10 0.11 -0.04 1.80 1.89 2rlqA16 ARG 166 HG2 0.02 -0.16 -0.05 -0.04 1.67 1.44 2rlqA16 ARG 166 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 2rlqA16 ARG 166 HD2 0.13 0.04 -0.01 -0.04 3.22 3.34 2rlqA16 ARG 166 HD3 0.14 0.05 -0.16 -0.04 3.22 3.21 2rlqA16 GLU 167 H -0.16 0.24 0.15 -0.55 8.60 8.29 2rlqA16 GLU 167 HA -0.20 0.19 0.87 -0.75 4.29 4.40 2rlqA16 GLU 167 HB2 -0.10 -0.01 -0.01 -0.04 2.09 1.93 2rlqA16 GLU 167 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.96 2rlqA16 GLU 167 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.26 2rlqA16 GLU 167 HG3 -0.02 0.06 -0.12 -0.04 2.34 2.21 2rlqA16 TYR 168 H -0.00 0.15 0.07 -0.55 8.29 7.96 2rlqA16 TYR 168 HA -0.13 0.03 0.50 -0.75 4.56 4.21 2rlqA16 TYR 168 HB2 -0.04 0.14 0.05 -0.04 3.06 3.17 2rlqA16 TYR 168 HB3 -0.06 -0.03 -0.08 -0.04 2.98 2.77 2rlqA16 TYR 168 HD2 0.21 -0.01 -0.08 -0.04 7.15 7.22 2rlqA16 TYR 168 HE2 0.07 -0.04 -0.02 -0.04 6.85 6.82 2rlqA16 HIS 169 H -0.07 0.09 0.25 -0.55 8.41 8.13 2rlqA16 HIS 169 HA -0.02 0.30 0.64 -0.75 4.63 4.80 2rlqA16 HIS 169 HB2 0.01 -0.06 0.04 -0.04 3.26 3.21 2rlqA16 HIS 169 HB3 0.01 0.01 0.14 -0.04 3.20 3.31 2rlqA16 HIS 169 HD2 0.03 -0.02 -0.09 -0.04 6.97 6.85 2rlqA16 HIS 169 HE1 -0.00 -0.10 0.07 -0.04 7.75 7.68 2rlqA16 PHE 170 H 0.12 0.41 0.24 -0.55 8.34 8.56 2rlqA16 PHE 170 HA -0.21 -0.01 0.47 -0.75 4.62 4.12 2rlqA16 PHE 170 HB2 -0.18 0.08 0.06 -0.04 3.15 3.07 2rlqA16 PHE 170 HB3 -0.20 0.01 0.23 -0.04 3.06 3.05 2rlqA16 PHE 170 HD2 -0.18 0.01 -0.32 -0.04 7.28 6.75 2rlqA16 PHE 170 HE2 -0.05 -0.09 -0.03 -0.04 7.38 7.18 2rlqA16 PHE 170 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2rlqA16 GLY 171 H -0.85 0.25 0.18 -0.55 8.43 7.47 2rlqA16 GLY 171 HA2 -0.35 -0.02 0.33 -0.51 4.01 3.46 2rlqA16 GLY 171 HA3 -0.25 0.19 0.78 -0.51 4.01 4.23 2rlqA16 GLN 172 H -0.06 0.46 -0.21 -0.55 8.47 8.12 2rlqA16 GLN 172 HA 0.09 0.04 0.50 -0.75 4.36 4.25 2rlqA16 GLN 172 HB2 0.13 0.01 0.05 -0.04 2.15 2.30 2rlqA16 GLN 172 HB3 0.19 0.08 0.13 -0.04 2.02 2.38 2rlqA16 GLN 172 HG2 0.43 -0.02 -0.06 -0.04 2.40 2.71 2rlqA16 GLN 172 HG3 0.38 -0.03 -0.35 -0.04 2.39 2.36 2rlqA16 GLN 172 HE21 0.11 0.27 0.02 -0.04 6.97 7.32 2rlqA16 GLN 172 HE22 0.06 -0.07 0.05 -0.04 7.69 7.68 2rlqA16 ALA 173 H 0.10 0.22 0.23 -0.55 8.40 8.40 2rlqA16 ALA 173 HA 0.21 0.24 0.96 -0.75 4.34 5.00 2rlqA16 ALA 173 HB3 0.05 0.00 -0.03 -0.04 1.41 1.39 2rlqA16 VAL 174 H -0.14 0.90 0.16 -0.55 8.24 8.61 2rlqA16 VAL 174 HA -0.22 0.14 1.00 -0.75 4.13 4.29 2rlqA16 VAL 174 HB -0.99 -0.00 0.14 -0.04 2.12 1.22 2rlqA16 VAL 174 HG13 -0.92 -0.01 -0.16 -0.04 0.97 -0.15 2rlqA16 VAL 174 HG23 -0.22 0.01 -0.19 -0.04 0.95 0.51 2rlqA16 ARG 175 H -0.22 0.19 0.06 -0.55 8.46 7.94 2rlqA16 ARG 175 HA -0.22 0.29 1.16 -0.75 4.34 4.82 2rlqA16 ARG 175 HB2 -0.08 -0.05 0.02 -0.04 1.90 1.75 2rlqA16 ARG 175 HB3 -0.09 -0.06 0.11 -0.04 1.80 1.71 2rlqA16 ARG 175 HG2 -0.02 0.14 -0.02 -0.04 1.67 1.72 2rlqA16 ARG 175 HG3 -0.02 0.09 0.09 -0.04 1.67 1.79 2rlqA16 ARG 175 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2rlqA16 ARG 175 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 2rlqA16 PHE 176 H 0.05 0.74 0.38 -0.55 8.34 8.96 2rlqA16 PHE 176 HA -0.06 0.14 1.11 -0.75 4.62 5.07 2rlqA16 PHE 176 HB2 -0.06 -0.04 -0.06 -0.04 3.15 2.95 2rlqA16 PHE 176 HB3 -0.06 0.05 -0.01 -0.04 3.06 2.99 2rlqA16 PHE 176 HD2 -0.10 0.00 -0.32 -0.04 7.28 6.82 2rlqA16 PHE 176 HE2 -0.20 -0.04 -0.24 -0.04 7.38 6.85 2rlqA16 PHE 176 HZ -0.37 -0.02 -0.16 -0.04 7.32 6.73 2rlqA16 VAL 177 H 0.14 0.84 0.40 -0.55 8.24 9.06 2rlqA16 VAL 177 HA 0.06 0.13 0.82 -0.75 4.13 4.39 2rlqA16 VAL 177 HB 0.03 -0.00 -0.21 -0.04 2.12 1.90 2rlqA16 VAL 177 HG13 0.03 0.02 -0.21 -0.04 0.97 0.77 2rlqA16 VAL 177 HG23 0.03 0.05 0.05 -0.04 0.95 1.03 2rlqA16 CYS 178 H 0.04 0.18 0.15 -0.55 8.50 8.33 2rlqA16 CYS 178 HA 0.01 0.13 0.93 -0.75 4.58 4.90 2rlqA16 CYS 178 HB2 0.07 0.18 -0.11 -0.04 2.97 3.06 2rlqA16 CYS 178 HB3 0.11 0.02 -0.14 -0.04 2.97 2.92 2rlqA16 ASN 179 H 0.04 0.72 0.34 -0.55 8.53 9.08 2rlqA16 ASN 179 HA 0.05 0.11 0.61 -0.75 4.76 4.77 2rlqA16 ASN 179 HB2 0.08 0.06 0.04 -0.04 2.88 3.03 2rlqA16 ASN 179 HB3 0.07 -0.08 0.10 -0.04 2.79 2.85 2rlqA16 ASN 179 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 2rlqA16 ASN 179 HD22 -0.03 0.04 -0.15 -0.04 7.74 7.57 2rlqA16 SER 180 H 0.07 0.12 0.13 -0.55 8.46 8.23 2rlqA16 SER 180 HA 0.04 0.02 0.32 -0.75 4.49 4.12 2rlqA16 SER 180 HB2 0.03 0.01 0.17 -0.04 3.95 4.11 2rlqA16 SER 180 HB3 0.04 0.01 0.19 -0.04 3.93 4.13 2rlqA16 GLY 181 H 0.01 0.18 0.23 -0.55 8.43 8.30 2rlqA16 GLY 181 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.70 2rlqA16 GLY 181 HA3 -0.19 0.19 0.78 -0.51 4.01 4.28 2rlqA16 TYR 182 H 0.14 0.65 0.01 -0.55 8.29 8.54 2rlqA16 TYR 182 HA -0.01 0.20 0.82 -0.75 4.56 4.81 2rlqA16 TYR 182 HB2 -0.01 0.09 0.00 -0.04 3.06 3.10 2rlqA16 TYR 182 HB3 -0.02 -0.20 -0.14 -0.04 2.98 2.58 2rlqA16 TYR 182 HD2 -0.01 -0.11 -0.26 -0.04 7.15 6.73 2rlqA16 TYR 182 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2rlqA16 LYS 183 H 0.13 0.04 0.21 -0.55 8.42 8.24 2rlqA16 LYS 183 HA 0.05 0.18 0.73 -0.75 4.32 4.54 2rlqA16 LYS 183 HB2 0.02 0.06 0.11 -0.04 1.87 2.01 2rlqA16 LYS 183 HB3 0.02 0.06 -0.11 -0.04 1.79 1.72 2rlqA16 LYS 183 HG2 0.02 -0.08 0.00 -0.04 1.46 1.36 2rlqA16 LYS 183 HG3 0.02 0.05 -0.38 -0.04 1.46 1.11 2rlqA16 LYS 183 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 2rlqA16 LYS 183 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2rlqA16 LYS 183 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 2rlqA16 LYS 183 HE3 0.01 0.09 -0.07 -0.04 2.99 2.98 2rlqA16 ILE 184 H 0.03 0.18 0.09 -0.55 8.25 7.99 2rlqA16 ILE 184 HA -0.02 0.16 0.86 -0.75 4.18 4.43 2rlqA16 ILE 184 HB 0.01 -0.05 -0.10 -0.04 1.89 1.71 2rlqA16 ILE 184 HG12 -0.06 0.13 -0.13 -0.04 1.49 1.38 2rlqA16 ILE 184 HG13 -0.11 0.01 -0.21 -0.04 1.21 0.85 2rlqA16 ILE 184 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 2rlqA16 ILE 184 HD13 -0.11 -0.03 -0.17 -0.04 0.88 0.54 2rlqA16 GLU 185 H -0.04 0.51 0.31 -0.55 8.60 8.83 2rlqA16 GLU 185 HA -0.00 0.06 0.29 -0.75 4.29 3.88 2rlqA16 GLU 185 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 2rlqA16 GLU 185 HB3 -0.05 -0.22 0.30 -0.04 1.99 1.99 2rlqA16 GLU 185 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 2rlqA16 GLU 185 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2rlqA16 GLY 186 H -0.03 -0.04 0.09 -0.55 8.43 7.90 2rlqA16 GLY 186 HA2 0.00 0.14 0.48 -0.51 4.01 4.13 2rlqA16 GLY 186 HA3 -0.00 -0.08 0.39 -0.51 4.01 3.81 2rlqA16 ASP 187 H 0.01 0.03 0.11 -0.55 8.40 8.00 2rlqA16 ASP 187 HA 0.03 0.24 0.69 -0.75 4.63 4.83 2rlqA16 ASP 187 HB2 0.05 -0.02 0.14 -0.04 2.71 2.83 2rlqA16 ASP 187 HB3 0.04 0.04 0.05 -0.04 2.70 2.80 2rlqA16 GLU 188 H 0.05 0.18 0.15 -0.55 8.60 8.43 2rlqA16 GLU 188 HA 0.12 0.21 0.85 -0.75 4.29 4.71 2rlqA16 GLU 188 HB2 0.06 0.07 0.20 -0.04 2.09 2.38 2rlqA16 GLU 188 HB3 0.04 0.07 -0.08 -0.04 1.99 1.98 2rlqA16 GLU 188 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 2rlqA16 GLU 188 HG3 0.02 -0.01 -0.13 -0.04 2.34 2.18 2rlqA16 GLU 189 H 0.08 0.06 -0.05 -0.55 8.60 8.14 2rlqA16 GLU 189 HA -0.10 0.42 0.81 -0.75 4.29 4.66 2rlqA16 GLU 189 HB2 -0.04 -0.00 -0.30 -0.04 2.09 1.71 2rlqA16 GLU 189 HB3 -0.05 0.08 -0.13 -0.04 1.99 1.85 2rlqA16 GLU 189 HG2 0.01 -0.10 -0.19 -0.04 2.34 2.01 2rlqA16 GLU 189 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2rlqA16 MET 190 H -0.20 0.67 0.19 -0.55 8.47 8.59 2rlqA16 MET 190 HA 0.09 0.11 0.98 -0.75 4.52 4.94 2rlqA16 MET 190 HB2 0.07 -0.02 -0.00 -0.04 2.15 2.16 2rlqA16 MET 190 HB3 0.00 0.04 -0.09 -0.04 2.03 1.94 2rlqA16 MET 190 HG2 -0.42 0.10 0.07 -0.04 2.63 2.34 2rlqA16 MET 190 HG3 -1.22 -0.06 0.02 -0.04 2.56 1.26 2rlqA16 MET 190 HE3 -0.01 0.00 -0.34 -0.04 2.10 1.71 2rlqA16 HIS 191 H 0.25 0.09 0.22 -0.55 8.41 8.43 2rlqA16 HIS 191 HA 0.21 0.30 1.01 -0.75 4.63 5.39 2rlqA16 HIS 191 HB2 0.02 0.01 -0.06 -0.04 3.26 3.20 2rlqA16 HIS 191 HB3 0.04 -0.06 0.08 -0.04 3.20 3.21 2rlqA16 HIS 191 HD2 -0.07 0.06 -0.41 -0.04 6.97 6.51 2rlqA16 HIS 191 HE1 -0.15 -0.06 -0.01 -0.04 7.75 7.48 2rlqA16 CYS 192 H -0.13 0.70 0.21 -0.55 8.50 8.73 2rlqA16 CYS 192 HA -0.52 0.08 0.67 -0.75 4.58 4.05 2rlqA16 CYS 192 HB2 -0.37 -0.06 0.21 -0.04 2.97 2.72 2rlqA16 CYS 192 HB3 -0.31 0.03 -0.20 -0.04 2.97 2.45 2rlqA16 SER 193 H -0.46 0.68 0.34 -0.55 8.46 8.48 2rlqA16 SER 193 HA -0.11 0.12 0.67 -0.75 4.49 4.41 2rlqA16 SER 193 HB2 -1.09 -0.10 0.08 -0.04 3.95 2.80 2rlqA16 SER 193 HB3 -0.42 -0.02 0.10 -0.04 3.93 3.55 2rlqA16 ASP 194 H 0.05 0.17 0.14 -0.55 8.40 8.21 2rlqA16 ASP 194 HA -0.31 0.11 0.23 -0.75 4.63 3.91 2rlqA16 ASP 194 HB2 -0.48 0.42 0.16 -0.04 2.71 2.76 2rlqA16 ASP 194 HB3 -0.47 -0.08 0.07 -0.04 2.70 2.17 2rlqA16 ASP 195 H -0.08 -0.07 -0.57 -0.55 8.40 7.12 2rlqA16 ASP 195 HA 0.02 0.19 0.61 -0.75 4.63 4.70 2rlqA16 ASP 195 HB2 0.18 -0.04 0.01 -0.04 2.71 2.82 2rlqA16 ASP 195 HB3 0.45 -0.04 -0.07 -0.04 2.70 2.99 2rlqA16 GLY 196 H -0.11 0.37 -0.23 -0.55 8.43 7.92 2rlqA16 GLY 196 HA2 -0.12 0.08 0.17 -0.51 4.01 3.63 2rlqA16 GLY 196 HA3 -0.02 0.16 0.79 -0.51 4.01 4.44 2rlqA16 PHE 197 H -0.31 0.14 0.13 -0.55 8.34 7.75 2rlqA16 PHE 197 HA -0.22 0.12 0.67 -0.75 4.62 4.44 2rlqA16 PHE 197 HB2 -0.00 0.02 0.04 -0.04 3.15 3.17 2rlqA16 PHE 197 HB3 -0.04 0.11 -0.26 -0.04 3.06 2.83 2rlqA16 PHE 197 HD2 0.02 0.20 -0.34 -0.04 7.28 7.12 2rlqA16 PHE 197 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 2rlqA16 PHE 197 HZ 0.04 -0.01 -0.05 -0.04 7.32 7.26 2rlqA16 TRP 198 H 0.14 0.14 0.12 -0.55 7.97 7.82 2rlqA16 TRP 198 HA -0.10 0.17 0.66 -0.75 4.62 4.59 2rlqA16 TRP 198 HB2 0.07 0.05 0.15 -0.04 3.23 3.46 2rlqA16 TRP 198 HB3 0.03 -0.05 0.02 -0.04 3.23 3.18 2rlqA16 TRP 198 HD1 -0.00 -0.02 0.02 -0.04 7.22 7.18 2rlqA16 TRP 198 HE1 -0.19 0.60 -0.00 -0.04 10.20 10.57 2rlqA16 TRP 198 HE3 -0.09 -0.04 -0.78 -0.04 7.59 6.65 2rlqA16 TRP 198 HZ2 -0.93 0.07 -0.14 -0.04 7.44 6.40 2rlqA16 TRP 198 HZ3 -0.10 0.12 -0.22 -0.04 7.13 6.89 2rlqA16 TRP 198 HH2 -0.08 -0.01 -0.20 -0.04 7.19 6.86 2rlqA16 SER 199 H 0.15 0.75 0.39 -0.55 8.46 9.20 2rlqA16 SER 199 HA 0.07 0.03 0.35 -0.75 4.49 4.19 2rlqA16 SER 199 HB2 0.15 -0.16 0.20 -0.04 3.95 4.10 2rlqA16 SER 199 HB3 0.11 0.01 0.10 -0.04 3.93 4.11 2rlqA16 LYS 200 H 0.22 -0.03 -0.19 -0.55 8.42 7.86 2rlqA16 LYS 200 HA 0.14 0.23 0.94 -0.75 4.32 4.88 2rlqA16 LYS 200 HB2 0.10 -0.07 -0.01 -0.04 1.87 1.85 2rlqA16 LYS 200 HB3 0.07 0.05 0.06 -0.04 1.79 1.93 2rlqA16 LYS 200 HG2 0.10 -0.04 -0.24 -0.04 1.46 1.25 2rlqA16 LYS 200 HG3 0.07 -0.04 -0.02 -0.04 1.46 1.43 2rlqA16 LYS 200 HD2 0.06 -0.06 0.04 -0.04 1.69 1.69 2rlqA16 LYS 200 HD3 0.09 0.11 0.13 -0.04 1.68 1.97 2rlqA16 LYS 200 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 2rlqA16 LYS 200 HE3 0.08 0.03 -0.05 -0.04 2.99 3.01 2rlqA16 GLU 201 H 0.07 0.08 0.11 -0.55 8.60 8.31 2rlqA16 GLU 201 HA 0.10 0.21 0.78 -0.75 4.29 4.63 2rlqA16 GLU 201 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2rlqA16 GLU 201 HB3 0.06 0.05 0.04 -0.04 1.99 2.11 2rlqA16 GLU 201 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.09 2rlqA16 GLU 201 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 2rlqA16 LYS 202 H 0.01 0.11 0.09 -0.55 8.42 8.08 2rlqA16 LYS 202 HA -0.13 0.07 0.27 -0.75 4.32 3.78 2rlqA16 LYS 202 HB2 -0.03 0.01 0.11 -0.04 1.87 1.91 2rlqA16 LYS 202 HB3 -0.04 -0.03 0.18 -0.04 1.79 1.86 2rlqA16 LYS 202 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 2rlqA16 LYS 202 HG3 -0.12 0.03 -0.12 -0.04 1.46 1.21 2rlqA16 LYS 202 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.48 2rlqA16 LYS 202 HD3 -0.08 -0.06 -0.02 -0.04 1.68 1.48 2rlqA16 LYS 202 HE2 -0.37 0.09 -0.12 -0.04 2.99 2.54 2rlqA16 LYS 202 HE3 -0.36 -0.11 -0.30 -0.04 2.99 2.18 2rlqA16 PRO 203 HA -0.14 0.07 0.52 -0.51 4.44 4.38 2rlqA16 PRO 203 HB2 -0.26 0.03 -0.09 -0.04 2.28 1.92 2rlqA16 PRO 203 HB3 -0.12 -0.12 0.11 -0.04 2.02 1.85 2rlqA16 PRO 203 HG2 -0.34 0.02 -0.15 -0.04 2.03 1.52 2rlqA16 PRO 203 HG3 -0.08 0.05 -0.02 -0.04 2.03 1.94 2rlqA16 PRO 203 HD2 -0.93 0.06 0.04 -0.04 3.68 2.81 2rlqA16 PRO 203 HD3 -0.19 0.17 0.14 -0.04 3.65 3.72 2rlqA16 LYS 204 H -0.14 0.12 0.25 -0.55 8.42 8.10 2rlqA16 LYS 204 HA -0.20 0.11 0.97 -0.75 4.32 4.45 2rlqA16 LYS 204 HB2 -0.10 0.04 0.02 -0.04 1.87 1.80 2rlqA16 LYS 204 HB3 -0.12 0.11 -0.08 -0.04 1.79 1.66 2rlqA16 LYS 204 HG2 -0.08 -0.03 0.04 -0.04 1.46 1.34 2rlqA16 LYS 204 HG3 -0.06 -0.03 -0.10 -0.04 1.46 1.23 2rlqA16 LYS 204 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.58 2rlqA16 LYS 204 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.59 2rlqA16 LYS 204 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2rlqA16 LYS 204 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 2rlqA16 CYS 205 H -0.14 0.02 0.10 -0.55 8.50 7.94 2rlqA16 CYS 205 HA -0.01 0.31 0.84 -0.75 4.58 4.97 2rlqA16 CYS 205 HB2 -0.18 -0.20 -0.10 -0.04 2.97 2.45 2rlqA16 CYS 205 HB3 0.01 0.06 -0.21 -0.04 2.97 2.79 2rlqA16 VAL 206 H 0.08 0.79 0.25 -0.55 8.24 8.81 2rlqA16 VAL 206 HA 0.17 0.23 0.75 -0.75 4.13 4.53 2rlqA16 VAL 206 HB 0.05 0.04 0.04 -0.04 2.12 2.21 2rlqA16 VAL 206 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.68 2rlqA16 VAL 206 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95