============================================================================= 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 21.820 2.449 -8.447 -99.200 -91.000 PHE 10 1.000 6.353 -3.165 -7.362 -99.200 -91.000 PHE 13 1.000 17.688 3.586 -4.285 -99.200 -91.000 PHE 21 1.000 23.664 4.570 -5.283 -99.200 -91.000 TYR 23 0.840 32.528 -0.918 0.993 -99.200 -91.000 TYR 29 0.840 15.599 -0.515 -2.182 -99.200 -91.000 TYR 35 0.840 2.433 0.651 -6.135 -99.200 -91.000 TYR 43 0.840 18.345 -2.550 6.875 -99.200 -91.000 TRP 51 1.040 24.398 -1.762 -2.521 -99.200 -91.000 TRP6 51 1.020 23.863 0.002 -1.079 -99.200 -91.000 TYR 85 0.840 -12.655 -5.051 -2.388 -99.200 -91.000 HIS 86 0.900 -4.767 -4.758 -5.933 -99.200 -91.000 PHE 87 1.000 -4.073 4.698 -1.692 -99.200 -91.000 PHE 93 1.000 -20.746 -0.532 0.296 -99.200 -91.000 TYR 99 0.840 -34.912 -1.880 1.941 -99.200 -91.000 HIS 108 0.900 -9.870 6.256 -2.545 -99.200 -91.000 PHE 114 1.000 -7.871 3.324 7.970 -99.200 -91.000 TRP 115 1.040 -12.610 -0.918 2.599 -99.200 -91.000 TRP6 115 1.020 -12.221 -0.621 0.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlqA12 PRO 84 HA 0.03 -0.01 0.17 -0.51 4.44 4.12 2rlqA12 PRO 84 HB2 0.07 0.03 -0.10 -0.04 2.28 2.23 2rlqA12 PRO 84 HB3 0.10 -0.00 0.04 -0.04 2.02 2.12 2rlqA12 PRO 84 HG2 -0.17 -0.05 0.08 -0.04 2.03 1.85 2rlqA12 PRO 84 HG3 0.09 -0.03 0.05 -0.04 2.03 2.09 2rlqA12 PRO 84 HD2 0.04 -0.00 -0.16 -0.04 3.68 3.52 2rlqA12 PRO 84 HD3 0.06 0.01 0.01 -0.04 3.65 3.68 2rlqA12 CYS 85 H -0.18 0.52 0.20 -0.55 8.50 8.49 2rlqA12 CYS 85 HA -0.42 0.12 0.66 -0.75 4.58 4.19 2rlqA12 CYS 85 HB2 -0.42 0.09 -0.07 -0.04 2.97 2.53 2rlqA12 CYS 85 HB3 -1.38 -0.13 -0.06 -0.04 2.97 1.35 2rlqA12 GLY 86 H 0.12 0.23 0.01 -0.55 8.43 8.25 2rlqA12 GLY 86 HA2 0.09 0.02 0.24 -0.51 4.01 3.85 2rlqA12 GLY 86 HA3 0.14 0.21 0.84 -0.51 4.01 4.68 2rlqA12 HIS 87 H 0.29 0.35 -0.00 -0.55 8.41 8.50 2rlqA12 HIS 87 HA -0.84 0.08 0.60 -0.75 4.63 3.71 2rlqA12 HIS 87 HB2 -0.38 0.11 -0.51 -0.04 3.26 2.44 2rlqA12 HIS 87 HB3 -0.23 0.00 -0.05 -0.04 3.20 2.88 2rlqA12 HIS 87 HD2 -0.27 -0.05 -0.27 -0.04 6.97 6.33 2rlqA12 HIS 87 HE1 0.19 0.00 -0.05 -0.04 7.75 7.84 2rlqA12 PRO 88 HA -0.90 0.08 0.25 -0.51 4.44 3.35 2rlqA12 PRO 88 HB2 -0.74 0.09 -0.09 -0.04 2.28 1.50 2rlqA12 PRO 88 HB3 -2.36 -0.03 0.02 -0.04 2.02 -0.39 2rlqA12 PRO 88 HG2 -1.34 0.24 0.06 -0.04 2.03 0.95 2rlqA12 PRO 88 HG3 -1.35 -0.01 0.02 -0.04 2.03 0.64 2rlqA12 PRO 88 HD2 -1.31 0.11 0.14 -0.04 3.68 2.58 2rlqA12 PRO 88 HD3 -0.79 0.08 0.08 -0.04 3.65 2.98 2rlqA12 GLY 89 H -0.51 0.08 -0.15 -0.55 8.43 7.30 2rlqA12 GLY 89 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 2rlqA12 GLY 89 HA3 -0.12 0.24 0.80 -0.51 4.01 4.42 2rlqA12 ASP 90 H 0.01 0.19 0.11 -0.55 8.40 8.17 2rlqA12 ASP 90 HA 0.12 0.22 0.77 -0.75 4.63 4.98 2rlqA12 ASP 90 HB2 0.23 -0.00 0.08 -0.04 2.71 2.98 2rlqA12 ASP 90 HB3 0.27 -0.00 -0.19 -0.04 2.70 2.73 2rlqA12 THR 91 H 0.17 0.25 0.03 -0.55 8.28 8.18 2rlqA12 THR 91 HA 0.05 0.26 0.86 -0.75 4.39 4.80 2rlqA12 THR 91 HB 0.19 0.18 -0.22 -0.04 4.32 4.43 2rlqA12 THR 91 HG23 0.26 -0.02 -0.32 -0.04 1.22 1.10 2rlqA12 PRO 92 HA -0.19 0.14 0.56 -0.51 4.44 4.44 2rlqA12 PRO 92 HB2 -0.59 0.05 0.01 -0.04 2.28 1.70 2rlqA12 PRO 92 HB3 -0.28 0.03 0.10 -0.04 2.02 1.83 2rlqA12 PRO 92 HG2 -1.53 0.05 0.05 -0.04 2.03 0.56 2rlqA12 PRO 92 HG3 -0.41 0.06 0.06 -0.04 2.03 1.70 2rlqA12 PRO 92 HD2 -0.11 0.13 0.23 -0.04 3.68 3.89 2rlqA12 PRO 92 HD3 -0.13 0.17 0.09 -0.04 3.65 3.73 2rlqA12 PHE 93 H -0.26 0.08 -0.29 -0.55 8.34 7.32 2rlqA12 PHE 93 HA -0.78 0.15 0.42 -0.75 4.62 3.66 2rlqA12 PHE 93 HB2 -0.20 -0.00 -0.08 -0.04 3.15 2.83 2rlqA12 PHE 93 HB3 -0.63 0.02 -0.01 -0.04 3.06 2.40 2rlqA12 PHE 93 HD2 -0.47 -0.01 -0.03 -0.04 7.28 6.72 2rlqA12 PHE 93 HE2 -0.09 -0.01 0.02 -0.04 7.38 7.26 2rlqA12 PHE 93 HZ -0.07 -0.01 0.02 -0.04 7.32 7.21 2rlqA12 GLY 94 H -0.01 0.26 -0.66 -0.55 8.43 7.47 2rlqA12 GLY 94 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 2rlqA12 GLY 94 HA3 0.09 0.02 0.60 -0.51 4.01 4.21 2rlqA12 THR 95 H 0.10 0.78 0.28 -0.55 8.28 8.88 2rlqA12 THR 95 HA 0.11 0.06 0.62 -0.75 4.39 4.43 2rlqA12 THR 95 HB -0.01 0.09 -0.15 -0.04 4.32 4.22 2rlqA12 THR 95 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 2rlqA12 PHE 96 H -0.22 0.28 0.26 -0.55 8.34 8.11 2rlqA12 PHE 96 HA -0.16 0.08 0.73 -0.75 4.62 4.52 2rlqA12 PHE 96 HB2 -0.85 0.08 -0.20 -0.04 3.15 2.14 2rlqA12 PHE 96 HB3 -0.98 0.01 -0.20 -0.04 3.06 1.85 2rlqA12 PHE 96 HD2 -0.29 -0.03 -0.17 -0.04 7.28 6.75 2rlqA12 PHE 96 HE2 -0.01 -0.07 -0.11 -0.04 7.38 7.15 2rlqA12 PHE 96 HZ -0.09 -0.06 -0.07 -0.04 7.32 7.06 2rlqA12 THR 97 H 0.00 0.99 0.37 -0.55 8.28 9.10 2rlqA12 THR 97 HA -0.23 0.15 0.91 -0.75 4.39 4.46 2rlqA12 THR 97 HB -0.01 0.01 0.01 -0.04 4.32 4.29 2rlqA12 THR 97 HG23 -0.06 0.01 0.05 -0.04 1.22 1.19 2rlqA12 LEU 98 H -0.09 0.22 0.20 -0.55 8.37 8.15 2rlqA12 LEU 98 HA 0.09 0.34 1.17 -0.75 4.35 5.19 2rlqA12 LEU 98 HB2 -0.11 0.01 0.03 -0.04 1.64 1.54 2rlqA12 LEU 98 HB3 -0.01 -0.09 -0.06 -0.04 1.64 1.44 2rlqA12 LEU 98 HG -0.02 -0.02 -0.43 -0.04 1.64 1.13 2rlqA12 LEU 98 HD13 -0.54 -0.00 -0.31 -0.04 0.93 0.03 2rlqA12 LEU 98 HD23 0.25 0.07 -0.16 -0.04 0.89 1.00 2rlqA12 THR 99 H 0.09 0.72 0.40 -0.55 8.28 8.94 2rlqA12 THR 99 HA 0.01 0.19 1.06 -0.75 4.39 4.90 2rlqA12 THR 99 HB 0.02 0.02 0.08 -0.04 4.32 4.39 2rlqA12 THR 99 HG23 0.02 0.01 -0.15 -0.04 1.22 1.05 2rlqA12 GLY 100 H 0.01 0.24 0.10 -0.55 8.43 8.24 2rlqA12 GLY 100 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 2rlqA12 GLY 100 HA3 0.03 0.30 0.87 -0.51 4.01 4.71 2rlqA12 GLY 101 H 0.02 0.01 -0.48 -0.55 8.43 7.44 2rlqA12 GLY 101 HA2 0.00 0.29 0.88 -0.51 4.01 4.68 2rlqA12 GLY 101 HA3 0.01 0.02 0.13 -0.51 4.01 3.65 2rlqA12 ASN 102 H -0.01 -0.10 -0.19 -0.55 8.53 7.68 2rlqA12 ASN 102 HA -0.07 0.09 0.25 -0.75 4.76 4.28 2rlqA12 ASN 102 HB2 -0.05 0.21 -0.04 -0.04 2.88 2.97 2rlqA12 ASN 102 HB3 -0.07 -0.00 0.21 -0.04 2.79 2.88 2rlqA12 ASN 102 HD21 -0.03 0.05 -0.11 -0.04 7.03 6.91 2rlqA12 ASN 102 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 2rlqA12 VAL 103 H -0.08 -0.00 -0.48 -0.55 8.24 7.13 2rlqA12 VAL 103 HA -0.46 0.21 0.67 -0.75 4.13 3.80 2rlqA12 VAL 103 HB -0.06 -0.12 0.10 -0.04 2.12 1.99 2rlqA12 VAL 103 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.73 2rlqA12 VAL 103 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.69 2rlqA12 PHE 104 H -0.02 0.23 0.03 -0.55 8.34 8.02 2rlqA12 PHE 104 HA 0.40 0.23 0.79 -0.75 4.62 5.29 2rlqA12 PHE 104 HB2 0.20 0.07 0.15 -0.04 3.15 3.53 2rlqA12 PHE 104 HB3 0.55 -0.07 -0.09 -0.04 3.06 3.40 2rlqA12 PHE 104 HD2 0.23 0.01 -0.02 -0.04 7.28 7.46 2rlqA12 PHE 104 HE2 0.13 0.02 -0.04 -0.04 7.38 7.45 2rlqA12 PHE 104 HZ 0.10 0.02 -0.05 -0.04 7.32 7.35 2rlqA12 GLU 105 H 0.03 0.09 -0.66 -0.55 8.60 7.52 2rlqA12 GLU 105 HA -0.06 0.15 0.65 -0.75 4.29 4.27 2rlqA12 GLU 105 HB2 0.04 -0.04 0.13 -0.04 2.09 2.17 2rlqA12 GLU 105 HB3 0.02 0.00 -0.02 -0.04 1.99 1.96 2rlqA12 GLU 105 HG2 0.00 -0.12 -0.19 -0.04 2.34 1.99 2rlqA12 GLU 105 HG3 0.00 0.14 -0.44 -0.04 2.34 2.01 2rlqA12 TYR 106 H 0.10 0.13 0.09 -0.55 8.29 8.06 2rlqA12 TYR 106 HA -0.19 0.13 0.56 -0.75 4.56 4.30 2rlqA12 TYR 106 HB2 -0.06 -0.03 0.09 -0.04 3.06 3.02 2rlqA12 TYR 106 HB3 -0.07 0.04 -0.07 -0.04 2.98 2.84 2rlqA12 TYR 106 HD2 -0.08 -0.03 -0.19 -0.04 7.15 6.80 2rlqA12 TYR 106 HE2 -0.07 0.04 -0.10 -0.04 6.85 6.68 2rlqA12 GLY 107 H -0.01 0.64 0.31 -0.55 8.43 8.82 2rlqA12 GLY 107 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 2rlqA12 GLY 107 HA3 0.04 0.10 0.56 -0.51 4.01 4.19 2rlqA12 VAL 108 H -0.07 0.22 -0.27 -0.55 8.24 7.57 2rlqA12 VAL 108 HA 0.07 0.25 1.01 -0.75 4.13 4.71 2rlqA12 VAL 108 HB 0.04 -0.07 -0.14 -0.04 2.12 1.91 2rlqA12 VAL 108 HG13 0.14 0.22 0.01 -0.04 0.97 1.30 2rlqA12 VAL 108 HG23 0.13 -0.04 -0.09 -0.04 0.95 0.90 2rlqA12 LYS 109 H 0.15 0.75 0.42 -0.55 8.42 9.18 2rlqA12 LYS 109 HA 0.41 0.28 1.16 -0.75 4.32 5.42 2rlqA12 LYS 109 HB2 0.11 -0.05 0.20 -0.04 1.87 2.10 2rlqA12 LYS 109 HB3 0.25 0.00 -0.09 -0.04 1.79 1.91 2rlqA12 LYS 109 HG2 0.21 -0.03 -0.14 -0.04 1.46 1.46 2rlqA12 LYS 109 HG3 0.12 0.06 -0.23 -0.04 1.46 1.36 2rlqA12 LYS 109 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 2rlqA12 LYS 109 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 2rlqA12 LYS 109 HE2 -0.18 -0.01 -0.08 -0.04 2.99 2.67 2rlqA12 LYS 109 HE3 -0.49 -0.01 -0.10 -0.04 2.99 2.34 2rlqA12 ALA 110 H 0.50 0.84 0.31 -0.55 8.40 9.50 2rlqA12 ALA 110 HA 0.13 0.22 0.91 -0.75 4.34 4.84 2rlqA12 ALA 110 HB3 -0.51 0.00 0.12 -0.04 1.41 0.99 2rlqA12 VAL 111 H 0.12 0.56 0.28 -0.55 8.24 8.65 2rlqA12 VAL 111 HA 0.28 0.12 1.05 -0.75 4.13 4.83 2rlqA12 VAL 111 HB 0.13 0.09 -0.02 -0.04 2.12 2.28 2rlqA12 VAL 111 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.90 2rlqA12 VAL 111 HG23 0.06 0.00 -0.01 -0.04 0.95 0.97 2rlqA12 TYR 112 H 0.38 0.87 0.50 -0.55 8.29 9.49 2rlqA12 TYR 112 HA 0.17 -0.02 0.84 -0.75 4.56 4.80 2rlqA12 TYR 112 HB2 0.03 0.12 0.12 -0.04 3.06 3.29 2rlqA12 TYR 112 HB3 0.05 -0.01 -0.04 -0.04 2.98 2.94 2rlqA12 TYR 112 HD2 -0.01 0.06 -0.12 -0.04 7.15 7.04 2rlqA12 TYR 112 HE2 -0.32 -0.05 -0.30 -0.04 6.85 6.14 2rlqA12 THR 113 H 0.17 0.75 0.26 -0.55 8.28 8.91 2rlqA12 THR 113 HA 0.11 0.08 0.72 -0.75 4.39 4.55 2rlqA12 THR 113 HB 0.07 0.05 -0.22 -0.04 4.32 4.17 2rlqA12 THR 113 HG23 0.03 -0.04 -0.18 -0.04 1.22 0.99 2rlqA12 CYS 114 H 0.10 0.12 0.01 -0.55 8.50 8.19 2rlqA12 CYS 114 HA 0.13 -0.03 0.33 -0.75 4.58 4.25 2rlqA12 CYS 114 HB2 0.13 0.21 -0.27 -0.04 2.97 3.00 2rlqA12 CYS 114 HB3 0.16 0.03 -0.13 -0.04 2.97 2.99 2rlqA12 ASN 115 H 0.19 0.74 0.48 -0.55 8.53 9.39 2rlqA12 ASN 115 HA 0.09 0.09 0.61 -0.75 4.76 4.80 2rlqA12 ASN 115 HB2 0.33 0.24 0.10 -0.04 2.88 3.51 2rlqA12 ASN 115 HB3 0.14 -0.17 0.09 -0.04 2.79 2.81 2rlqA12 ASN 115 HD21 0.13 0.03 -0.12 -0.04 7.03 7.03 2rlqA12 ASN 115 HD22 0.04 0.05 -0.07 -0.04 7.74 7.72 2rlqA12 GLU 116 H 0.05 0.10 0.16 -0.55 8.60 8.36 2rlqA12 GLU 116 HA 0.07 0.11 0.33 -0.75 4.29 4.05 2rlqA12 GLU 116 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 2rlqA12 GLU 116 HB3 -0.07 -0.06 0.17 -0.04 1.99 1.99 2rlqA12 GLU 116 HG2 -0.02 0.04 -0.24 -0.04 2.34 2.07 2rlqA12 GLU 116 HG3 0.12 -0.00 0.05 -0.04 2.34 2.47 2rlqA12 GLY 117 H -0.17 0.04 -0.15 -0.55 8.43 7.61 2rlqA12 GLY 117 HA2 -0.61 0.08 0.40 -0.51 4.01 3.37 2rlqA12 GLY 117 HA3 -0.66 0.02 0.34 -0.51 4.01 3.20 2rlqA12 TYR 118 H 0.07 0.57 -0.65 -0.55 8.29 7.73 2rlqA12 TYR 118 HA 0.04 -0.06 1.15 -0.75 4.56 4.94 2rlqA12 TYR 118 HB2 0.07 0.00 0.05 -0.04 3.06 3.14 2rlqA12 TYR 118 HB3 0.04 0.10 -0.03 -0.04 2.98 3.05 2rlqA12 TYR 118 HD2 0.05 -0.05 -0.31 -0.04 7.15 6.80 2rlqA12 TYR 118 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.79 2rlqA12 GLN 119 H 0.13 0.83 0.27 -0.55 8.47 9.16 2rlqA12 GLN 119 HA 0.07 0.20 0.94 -0.75 4.36 4.81 2rlqA12 GLN 119 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 2rlqA12 GLN 119 HB3 0.03 0.02 -0.03 -0.04 2.02 1.99 2rlqA12 GLN 119 HG2 0.04 -0.00 -0.40 -0.04 2.40 1.99 2rlqA12 GLN 119 HG3 0.02 -0.11 -0.31 -0.04 2.39 1.96 2rlqA12 GLN 119 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 2rlqA12 GLN 119 HE22 0.01 0.15 0.01 -0.04 7.69 7.82 2rlqA12 LEU 120 H 0.03 0.15 0.16 -0.55 8.37 8.16 2rlqA12 LEU 120 HA -0.01 0.09 0.74 -0.75 4.35 4.41 2rlqA12 LEU 120 HB2 0.04 -0.05 0.05 -0.04 1.64 1.63 2rlqA12 LEU 120 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 2rlqA12 LEU 120 HG -0.01 0.09 -0.27 -0.04 1.64 1.41 2rlqA12 LEU 120 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2rlqA12 LEU 120 HD23 0.03 0.08 -0.34 -0.04 0.89 0.62 2rlqA12 LEU 121 H -0.06 0.69 0.36 -0.55 8.37 8.82 2rlqA12 LEU 121 HA -0.03 0.16 1.09 -0.75 4.35 4.82 2rlqA12 LEU 121 HB2 -0.09 -0.08 -0.15 -0.04 1.64 1.28 2rlqA12 LEU 121 HB3 -0.08 -0.00 0.02 -0.04 1.64 1.53 2rlqA12 LEU 121 HG -0.06 -0.03 -0.09 -0.04 1.64 1.42 2rlqA12 LEU 121 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2rlqA12 LEU 121 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2rlqA12 GLY 122 H -0.02 0.18 0.12 -0.55 8.43 8.16 2rlqA12 GLY 122 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2rlqA12 GLY 122 HA3 -0.03 0.19 0.95 -0.51 4.01 4.60 2rlqA12 GLU 123 H -0.01 0.03 0.16 -0.55 8.60 8.24 2rlqA12 GLU 123 HA 0.02 0.21 0.64 -0.75 4.29 4.41 2rlqA12 GLU 123 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 2rlqA12 GLU 123 HB3 0.03 0.03 0.04 -0.04 1.99 2.04 2rlqA12 GLU 123 HG2 0.01 0.02 0.01 -0.04 2.34 2.35 2rlqA12 GLU 123 HG3 0.01 0.05 -0.10 -0.04 2.34 2.26 2rlqA12 ILE 124 H -0.01 -0.06 0.14 -0.55 8.25 7.76 2rlqA12 ILE 124 HA 0.06 0.00 0.39 -0.75 4.18 3.88 2rlqA12 ILE 124 HB -0.07 0.01 0.16 -0.04 1.89 1.95 2rlqA12 ILE 124 HG12 -0.03 -0.10 0.14 -0.04 1.49 1.46 2rlqA12 ILE 124 HG13 -0.07 0.01 0.09 -0.04 1.21 1.20 2rlqA12 ILE 124 HG23 -0.22 -0.01 0.01 -0.04 0.93 0.68 2rlqA12 ILE 124 HD13 -0.03 0.01 0.02 -0.04 0.88 0.85 2rlqA12 ASN 125 H 0.21 0.09 0.26 -0.55 8.53 8.55 2rlqA12 ASN 125 HA 0.06 0.24 0.83 -0.75 4.76 5.13 2rlqA12 ASN 125 HB2 0.12 0.12 0.17 -0.04 2.88 3.26 2rlqA12 ASN 125 HB3 0.10 0.08 -0.06 -0.04 2.79 2.86 2rlqA12 ASN 125 HD21 0.16 0.20 0.04 -0.04 7.03 7.39 2rlqA12 ASN 125 HD22 0.12 -0.08 -0.08 -0.04 7.74 7.66 2rlqA12 TYR 126 H 0.06 0.06 0.15 -0.55 8.29 8.02 2rlqA12 TYR 126 HA 0.20 0.32 1.23 -0.75 4.56 5.56 2rlqA12 TYR 126 HB2 0.13 -0.00 -0.22 -0.04 3.06 2.93 2rlqA12 TYR 126 HB3 0.09 -0.02 -0.21 -0.04 2.98 2.80 2rlqA12 TYR 126 HD2 0.09 -0.06 -0.21 -0.04 7.15 6.92 2rlqA12 TYR 126 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.78 2rlqA12 ARG 127 H 0.27 0.64 0.23 -0.55 8.46 9.05 2rlqA12 ARG 127 HA -0.07 0.15 0.73 -0.75 4.34 4.39 2rlqA12 ARG 127 HB2 0.04 -0.13 0.11 -0.04 1.90 1.87 2rlqA12 ARG 127 HB3 0.24 0.11 -0.04 -0.04 1.80 2.08 2rlqA12 ARG 127 HG2 -0.10 0.16 -0.22 -0.04 1.67 1.47 2rlqA12 ARG 127 HG3 -0.01 -0.07 -0.29 -0.04 1.67 1.25 2rlqA12 ARG 127 HD2 -0.25 -0.07 -0.56 -0.04 3.22 2.30 2rlqA12 ARG 127 HD3 -0.25 -0.13 -0.17 -0.04 3.22 2.63 2rlqA12 GLU 128 H 0.17 0.18 0.11 -0.55 8.60 8.52 2rlqA12 GLU 128 HA 0.38 0.26 1.06 -0.75 4.29 5.24 2rlqA12 GLU 128 HB2 0.49 -0.00 -0.09 -0.04 2.09 2.44 2rlqA12 GLU 128 HB3 0.23 -0.05 0.08 -0.04 1.99 2.20 2rlqA12 GLU 128 HG2 0.11 0.01 -0.39 -0.04 2.34 2.02 2rlqA12 GLU 128 HG3 0.16 0.07 -0.19 -0.04 2.34 2.33 2rlqA12 CYS 129 H -0.00 0.79 0.25 -0.55 8.50 8.99 2rlqA12 CYS 129 HA -0.37 0.21 0.69 -0.75 4.58 4.36 2rlqA12 CYS 129 HB2 -1.83 0.03 0.02 -0.04 2.97 1.15 2rlqA12 CYS 129 HB3 -0.55 -0.19 0.32 -0.04 2.97 2.51 2rlqA12 ASP 130 H -0.06 0.79 0.30 -0.55 8.40 8.88 2rlqA12 ASP 130 HA 0.06 0.16 0.73 -0.75 4.63 4.83 2rlqA12 ASP 130 HB2 0.05 0.07 0.07 -0.04 2.71 2.86 2rlqA12 ASP 130 HB3 0.03 -0.02 0.11 -0.04 2.70 2.78 2rlqA12 THR 131 H 0.05 0.17 0.16 -0.55 8.28 8.11 2rlqA12 THR 131 HA 0.11 0.12 0.22 -0.75 4.39 4.08 2rlqA12 THR 131 HB -0.03 -0.01 0.12 -0.04 4.32 4.36 2rlqA12 THR 131 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2rlqA12 ASP 132 H 0.05 -0.06 -0.39 -0.55 8.40 7.45 2rlqA12 ASP 132 HA 0.04 0.15 0.64 -0.75 4.63 4.71 2rlqA12 ASP 132 HB2 0.02 -0.05 0.02 -0.04 2.71 2.67 2rlqA12 ASP 132 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.64 2rlqA12 GLY 133 H -0.00 0.15 -0.30 -0.55 8.43 7.73 2rlqA12 GLY 133 HA2 -0.36 0.05 0.29 -0.51 4.01 3.47 2rlqA12 GLY 133 HA3 -0.11 0.27 0.82 -0.51 4.01 4.48 2rlqA12 TRP 134 H -0.11 0.21 0.08 -0.55 7.97 7.59 2rlqA12 TRP 134 HA -0.01 0.01 0.26 -0.75 4.62 4.13 2rlqA12 TRP 134 HB2 -0.04 0.04 0.10 -0.04 3.23 3.30 2rlqA12 TRP 134 HB3 -0.02 0.11 -0.08 -0.04 3.23 3.19 2rlqA12 TRP 134 HD1 -0.06 0.13 -0.12 -0.04 7.22 7.13 2rlqA12 TRP 134 HE1 -0.08 -0.13 -0.54 -0.04 10.20 9.41 2rlqA12 TRP 134 HE3 0.04 -0.01 -0.52 -0.04 7.59 7.05 2rlqA12 TRP 134 HZ2 0.37 -0.06 -0.11 -0.04 7.44 7.60 2rlqA12 TRP 134 HZ3 0.09 -0.02 -0.06 -0.04 7.13 7.10 2rlqA12 TRP 134 HH2 0.13 0.00 -0.12 -0.04 7.19 7.17 2rlqA12 THR 135 H 0.18 0.66 0.43 -0.55 8.28 8.99 2rlqA12 THR 135 HA 0.06 0.10 0.60 -0.75 4.39 4.39 2rlqA12 THR 135 HB 0.02 -0.07 0.19 -0.04 4.32 4.41 2rlqA12 THR 135 HG23 0.05 0.03 0.13 -0.04 1.22 1.39 2rlqA12 ASN 136 H -0.01 0.01 0.17 -0.55 8.53 8.16 2rlqA12 ASN 136 HA -0.06 -0.04 0.34 -0.75 4.76 4.25 2rlqA12 ASN 136 HB2 -0.17 0.18 -0.10 -0.04 2.88 2.75 2rlqA12 ASN 136 HB3 -0.16 -0.02 0.25 -0.04 2.79 2.81 2rlqA12 ASN 136 HD21 -0.68 0.31 0.04 -0.04 7.03 6.66 2rlqA12 ASN 136 HD22 -0.37 -0.07 0.01 -0.04 7.74 7.26 2rlqA12 ASP 137 H -0.11 0.06 0.14 -0.55 8.40 7.94 2rlqA12 ASP 137 HA -0.09 0.25 0.83 -0.75 4.63 4.86 2rlqA12 ASP 137 HB2 -0.10 -0.06 -0.03 -0.04 2.71 2.47 2rlqA12 ASP 137 HB3 -0.12 0.10 0.04 -0.04 2.70 2.68 2rlqA12 ILE 138 H -0.18 0.12 0.05 -0.55 8.25 7.69 2rlqA12 ILE 138 HA -0.68 0.14 0.50 -0.75 4.18 3.39 2rlqA12 ILE 138 HB -0.20 -0.08 0.11 -0.04 1.89 1.68 2rlqA12 ILE 138 HG12 -0.26 0.06 -0.14 -0.04 1.49 1.11 2rlqA12 ILE 138 HG13 -0.18 -0.05 0.06 -0.04 1.21 1.00 2rlqA12 ILE 138 HG23 -0.41 0.04 -0.25 -0.04 0.93 0.27 2rlqA12 ILE 138 HD13 -0.10 0.02 0.08 -0.04 0.88 0.84 2rlqA12 PRO 139 HA -0.17 -0.04 0.34 -0.51 4.44 4.06 2rlqA12 PRO 139 HB2 -0.10 0.07 -0.09 -0.04 2.28 2.11 2rlqA12 PRO 139 HB3 -0.13 0.08 -0.10 -0.04 2.02 1.83 2rlqA12 PRO 139 HG2 -0.30 -0.04 -0.05 -0.04 2.03 1.61 2rlqA12 PRO 139 HG3 -0.12 -0.06 -0.35 -0.04 2.03 1.46 2rlqA12 PRO 139 HD2 -1.59 0.02 0.05 -0.04 3.68 2.13 2rlqA12 PRO 139 HD3 -0.46 0.35 0.06 -0.04 3.65 3.56 2rlqA12 ILE 140 H -0.12 0.12 0.20 -0.55 8.25 7.89 2rlqA12 ILE 140 HA -0.13 0.05 0.54 -0.75 4.18 3.88 2rlqA12 ILE 140 HB -0.11 0.01 0.16 -0.04 1.89 1.90 2rlqA12 ILE 140 HG12 -0.08 0.02 0.01 -0.04 1.49 1.40 2rlqA12 ILE 140 HG13 -0.10 0.04 0.10 -0.04 1.21 1.20 2rlqA12 ILE 140 HG23 -0.21 -0.01 -0.10 -0.04 0.93 0.56 2rlqA12 ILE 140 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.78 2rlqA12 CYS 141 H -0.30 0.12 0.21 -0.55 8.50 7.99 2rlqA12 CYS 141 HA -0.13 0.06 1.09 -0.75 4.58 4.85 2rlqA12 CYS 141 HB2 -0.22 -0.14 0.02 -0.04 2.97 2.60 2rlqA12 CYS 141 HB3 -0.04 0.19 -0.01 -0.04 2.97 3.06 2rlqA12 GLU 142 H -0.08 0.67 0.24 -0.55 8.60 8.89 2rlqA12 GLU 142 HA -0.26 0.15 0.82 -0.75 4.29 4.25 2rlqA12 GLU 142 HB2 -0.05 -0.01 -0.06 -0.04 2.09 1.92 2rlqA12 GLU 142 HB3 0.00 0.11 0.06 -0.04 1.99 2.12 2rlqA12 GLU 142 HG2 -0.13 0.01 0.08 -0.04 2.34 2.26 2rlqA12 GLU 142 HG3 -0.13 -0.02 -0.20 -0.04 2.34 1.95 2rlqA12 VAL 143 H 0.10 0.09 0.14 -0.55 8.24 8.02 2rlqA12 VAL 143 HA 0.10 0.16 0.75 -0.75 4.13 4.39 2rlqA12 VAL 143 HB 0.09 -0.05 0.12 -0.04 2.12 2.24 2rlqA12 VAL 143 HG13 -0.09 0.11 0.10 -0.04 0.97 1.05 2rlqA12 VAL 143 HG23 0.01 -0.01 0.08 -0.04 0.95 0.99 2rlqA12 VAL 144 H -0.00 0.58 0.25 -0.55 8.24 8.51 2rlqA12 VAL 144 HA 0.02 0.04 0.52 -0.75 4.13 3.95 2rlqA12 VAL 144 HB 0.24 -0.07 0.04 -0.04 2.12 2.29 2rlqA12 VAL 144 HG13 -0.16 0.00 -0.20 -0.04 0.97 0.56 2rlqA12 VAL 144 HG23 0.11 -0.00 -0.30 -0.04 0.95 0.72 2rlqA12 LYS 145 H -0.04 0.18 0.20 -0.55 8.42 8.20 2rlqA12 LYS 145 HA -0.04 0.30 1.02 -0.75 4.32 4.84 2rlqA12 LYS 145 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.75 2rlqA12 LYS 145 HB3 -0.04 0.04 -0.01 -0.04 1.79 1.74 2rlqA12 LYS 145 HG2 0.14 0.01 -0.29 -0.04 1.46 1.27 2rlqA12 LYS 145 HG3 0.06 0.25 -0.17 -0.04 1.46 1.56 2rlqA12 LYS 145 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2rlqA12 LYS 145 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 2rlqA12 LYS 145 HE2 0.18 -0.02 -0.05 -0.04 2.99 3.06 2rlqA12 LYS 145 HE3 0.05 0.04 -0.03 -0.04 2.99 3.01 2rlqA12 CYS 146 H -0.16 0.63 0.19 -0.55 8.50 8.62 2rlqA12 CYS 146 HA -0.31 0.43 0.80 -0.75 4.58 4.74 2rlqA12 CYS 146 HB2 -1.00 -0.01 -0.16 -0.04 2.97 1.76 2rlqA12 CYS 146 HB3 -1.44 -0.09 -0.11 -0.04 2.97 1.29 2rlqA12 LEU 147 H -0.13 0.11 0.13 -0.55 8.37 7.93 2rlqA12 LEU 147 HA 0.09 0.13 0.55 -0.75 4.35 4.37 2rlqA12 LEU 147 HB2 0.13 -0.08 0.12 -0.04 1.64 1.76 2rlqA12 LEU 147 HB3 0.13 0.09 0.03 -0.04 1.64 1.86 2rlqA12 LEU 147 HG 0.02 0.03 0.06 -0.04 1.64 1.71 2rlqA12 LEU 147 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 2rlqA12 LEU 147 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 2rlqA12 PRO 148 HA 0.63 0.01 0.46 -0.51 4.44 5.02 2rlqA12 PRO 148 HB2 0.17 0.07 -0.05 -0.04 2.28 2.43 2rlqA12 PRO 148 HB3 0.19 0.04 0.13 -0.04 2.02 2.34 2rlqA12 PRO 148 HG2 0.11 0.00 0.11 -0.04 2.03 2.21 2rlqA12 PRO 148 HG3 0.09 0.05 0.10 -0.04 2.03 2.22 2rlqA12 PRO 148 HD2 0.12 0.05 0.24 -0.04 3.68 4.04 2rlqA12 PRO 148 HD3 0.12 0.19 0.24 -0.04 3.65 4.16 2rlqA12 VAL 149 H 0.25 0.12 0.18 -0.55 8.24 8.24 2rlqA12 VAL 149 HA 0.07 0.09 0.70 -0.75 4.13 4.23 2rlqA12 VAL 149 HB -0.20 0.02 0.04 -0.04 2.12 1.94 2rlqA12 VAL 149 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 2rlqA12 VAL 149 HG23 -0.54 0.01 -0.03 -0.04 0.95 0.35 2rlqA12 THR 150 H 0.05 0.09 0.09 -0.55 8.28 7.96 2rlqA12 THR 150 HA 0.06 0.13 0.60 -0.75 4.39 4.42 2rlqA12 THR 150 HB 0.03 0.08 0.11 -0.04 4.32 4.49 2rlqA12 THR 150 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 2rlqA12 ALA 151 H 0.03 0.22 0.12 -0.55 8.40 8.22 2rlqA12 ALA 151 HA 0.13 0.00 0.25 -0.75 4.34 3.97 2rlqA12 ALA 151 HB3 0.03 0.08 0.09 -0.04 1.41 1.57 2rlqA12 PRO 152 HA -0.09 0.13 0.63 -0.51 4.44 4.60 2rlqA12 PRO 152 HB2 -0.13 -0.31 0.09 -0.04 2.28 1.89 2rlqA12 PRO 152 HB3 -0.26 0.46 0.17 -0.04 2.02 2.35 2rlqA12 PRO 152 HG2 0.00 -0.13 -0.38 -0.04 2.03 1.48 2rlqA12 PRO 152 HG3 -0.07 0.09 -0.17 -0.04 2.03 1.84 2rlqA12 PRO 152 HD2 0.12 0.11 -0.16 -0.04 3.68 3.72 2rlqA12 PRO 152 HD3 0.31 0.12 -0.10 -0.04 3.65 3.94 2rlqA12 GLU 153 H -0.10 0.08 0.13 -0.55 8.60 8.17 2rlqA12 GLU 153 HA -0.07 0.18 0.37 -0.75 4.29 4.01 2rlqA12 GLU 153 HB2 -0.09 0.05 0.05 -0.04 2.09 2.06 2rlqA12 GLU 153 HB3 -0.07 0.03 0.11 -0.04 1.99 2.02 2rlqA12 GLU 153 HG2 -0.09 -0.08 0.13 -0.04 2.34 2.25 2rlqA12 GLU 153 HG3 -0.14 0.04 0.14 -0.04 2.34 2.34 2rlqA12 ASN 154 H -0.18 0.06 0.08 -0.55 8.53 7.94 2rlqA12 ASN 154 HA -0.27 0.28 0.87 -0.75 4.76 4.88 2rlqA12 ASN 154 HB2 -0.66 0.21 0.13 -0.04 2.88 2.52 2rlqA12 ASN 154 HB3 -1.39 -0.04 0.15 -0.04 2.79 1.47 2rlqA12 ASN 154 HD21 -0.27 0.42 0.20 -0.04 7.03 7.34 2rlqA12 ASN 154 HD22 -0.17 -0.03 0.01 -0.04 7.74 7.51 2rlqA12 GLY 155 H -0.09 0.38 -0.67 -0.55 8.43 7.50 2rlqA12 GLY 155 HA2 -0.02 0.09 0.84 -0.51 4.01 4.42 2rlqA12 GLY 155 HA3 -0.02 -0.08 0.23 -0.51 4.01 3.64 2rlqA12 LYS 156 H 0.06 0.70 0.36 -0.55 8.42 8.98 2rlqA12 LYS 156 HA 0.05 0.18 0.81 -0.75 4.32 4.61 2rlqA12 LYS 156 HB2 0.01 0.02 0.08 -0.04 1.87 1.95 2rlqA12 LYS 156 HB3 0.01 0.08 -0.17 -0.04 1.79 1.67 2rlqA12 LYS 156 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 2rlqA12 LYS 156 HG3 0.02 0.02 -0.27 -0.04 1.46 1.18 2rlqA12 LYS 156 HD2 0.01 0.04 -0.09 -0.04 1.69 1.61 2rlqA12 LYS 156 HD3 0.01 -0.00 -0.13 -0.04 1.68 1.52 2rlqA12 LYS 156 HE2 0.02 -0.03 -0.17 -0.04 2.99 2.77 2rlqA12 LYS 156 HE3 0.01 0.01 -0.13 -0.04 2.99 2.84 2rlqA12 ILE 157 H 0.01 0.20 0.16 -0.55 8.25 8.07 2rlqA12 ILE 157 HA -0.20 0.13 0.81 -0.75 4.18 4.16 2rlqA12 ILE 157 HB -0.06 0.04 0.06 -0.04 1.89 1.89 2rlqA12 ILE 157 HG12 -0.30 -0.03 -0.13 -0.04 1.49 0.99 2rlqA12 ILE 157 HG13 0.04 -0.07 -0.00 -0.04 1.21 1.15 2rlqA12 ILE 157 HG23 -0.27 0.01 -0.08 -0.04 0.93 0.55 2rlqA12 ILE 157 HD13 -0.06 -0.01 -0.22 -0.04 0.88 0.55 2rlqA12 VAL 158 H -0.21 0.72 0.29 -0.55 8.24 8.48 2rlqA12 VAL 158 HA -0.04 0.08 0.44 -0.75 4.13 3.86 2rlqA12 VAL 158 HB -0.12 -0.04 -0.03 -0.04 2.12 1.89 2rlqA12 VAL 158 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.80 2rlqA12 VAL 158 HG23 -0.03 -0.02 -0.31 -0.04 0.95 0.55 2rlqA12 SER 159 H -0.14 0.10 -0.00 -0.55 8.46 7.87 2rlqA12 SER 159 HA -0.01 0.15 0.62 -0.75 4.49 4.50 2rlqA12 SER 159 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 2rlqA12 SER 159 HB3 -0.01 -0.05 0.22 -0.04 3.93 4.05 2rlqA12 SER 160 H -0.01 0.42 0.15 -0.55 8.46 8.48 2rlqA12 SER 160 HA 0.00 0.12 0.79 -0.75 4.49 4.65 2rlqA12 SER 160 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2rlqA12 SER 160 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 2rlqA12 ALA 161 H 0.00 0.12 0.10 -0.55 8.40 8.08 2rlqA12 ALA 161 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 2rlqA12 ALA 161 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2rlqA12 MET 162 H -0.04 0.16 0.04 -0.55 8.47 8.09 2rlqA12 MET 162 HA -0.07 0.12 0.85 -0.75 4.52 4.67 2rlqA12 MET 162 HB2 -0.17 0.03 0.27 -0.04 2.15 2.24 2rlqA12 MET 162 HB3 -0.32 0.15 0.03 -0.04 2.03 1.84 2rlqA12 MET 162 HG2 -0.05 -0.05 -0.03 -0.04 2.63 2.46 2rlqA12 MET 162 HG3 -0.46 0.02 -0.01 -0.04 2.56 2.06 2rlqA12 MET 162 HE3 -0.14 -0.04 -0.16 -0.04 2.10 1.73 2rlqA12 GLU 163 H -0.03 0.42 0.13 -0.55 8.60 8.58 2rlqA12 GLU 163 HA -0.03 0.16 0.72 -0.75 4.29 4.39 2rlqA12 GLU 163 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.98 2rlqA12 GLU 163 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.93 2rlqA12 GLU 163 HG2 -0.03 0.09 -0.42 -0.04 2.34 1.95 2rlqA12 GLU 163 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2rlqA12 PRO 164 HA 0.02 0.12 0.56 -0.51 4.44 4.63 2rlqA12 PRO 164 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 2rlqA12 PRO 164 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2rlqA12 PRO 164 HG2 0.01 0.02 0.16 -0.04 2.03 2.18 2rlqA12 PRO 164 HG3 0.01 0.09 0.13 -0.04 2.03 2.22 2rlqA12 PRO 164 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 2rlqA12 PRO 164 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 2rlqA12 ASP 165 H -0.00 -0.17 -0.35 -0.55 8.40 7.33 2rlqA12 ASP 165 HA 0.12 0.26 0.77 -0.75 4.63 5.03 2rlqA12 ASP 165 HB2 0.08 0.01 -0.17 -0.04 2.71 2.58 2rlqA12 ASP 165 HB3 -0.01 -0.03 -0.17 -0.04 2.70 2.46 2rlqA12 ARG 166 H -0.05 -0.28 -0.46 -0.55 8.46 7.12 2rlqA12 ARG 166 HA -0.09 0.37 0.01 -0.75 4.34 3.87 2rlqA12 ARG 166 HB2 -0.04 -0.02 0.23 -0.04 1.90 2.02 2rlqA12 ARG 166 HB3 -0.05 0.01 0.06 -0.04 1.80 1.78 2rlqA12 ARG 166 HG2 -0.01 0.02 0.03 -0.04 1.67 1.66 2rlqA12 ARG 166 HG3 0.02 0.04 -0.53 -0.04 1.67 1.16 2rlqA12 ARG 166 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 2rlqA12 ARG 166 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2rlqA12 GLU 167 H -0.18 0.44 0.37 -0.55 8.60 8.68 2rlqA12 GLU 167 HA -0.23 0.08 0.67 -0.75 4.29 4.06 2rlqA12 GLU 167 HB2 -0.19 0.06 -0.11 -0.04 2.09 1.81 2rlqA12 GLU 167 HB3 -0.11 -0.01 0.03 -0.04 1.99 1.86 2rlqA12 GLU 167 HG2 -0.08 -0.06 0.12 -0.04 2.34 2.29 2rlqA12 GLU 167 HG3 -0.44 0.12 0.16 -0.04 2.34 2.14 2rlqA12 TYR 168 H -0.12 0.16 0.06 -0.55 8.29 7.85 2rlqA12 TYR 168 HA -0.01 -0.04 0.20 -0.75 4.56 3.96 2rlqA12 TYR 168 HB2 0.06 0.13 0.02 -0.04 3.06 3.22 2rlqA12 TYR 168 HB3 0.16 -0.01 -0.12 -0.04 2.98 2.96 2rlqA12 TYR 168 HD2 0.25 0.02 -0.14 -0.04 7.15 7.25 2rlqA12 TYR 168 HE2 0.07 -0.04 0.03 -0.04 6.85 6.87 2rlqA12 HIS 169 H 0.08 0.09 0.20 -0.55 8.41 8.23 2rlqA12 HIS 169 HA 0.01 0.29 0.77 -0.75 4.63 4.95 2rlqA12 HIS 169 HB2 0.06 -0.10 0.03 -0.04 3.26 3.21 2rlqA12 HIS 169 HB3 0.02 0.08 0.01 -0.04 3.20 3.26 2rlqA12 HIS 169 HD2 0.02 0.03 -0.13 -0.04 6.97 6.84 2rlqA12 HIS 169 HE1 0.01 0.02 0.09 -0.04 7.75 7.84 2rlqA12 PHE 170 H 0.16 0.78 0.23 -0.55 8.34 8.95 2rlqA12 PHE 170 HA -0.18 -0.07 0.59 -0.75 4.62 4.20 2rlqA12 PHE 170 HB2 -0.17 0.04 -0.01 -0.04 3.15 2.98 2rlqA12 PHE 170 HB3 -0.16 0.08 0.26 -0.04 3.06 3.20 2rlqA12 PHE 170 HD2 -0.16 0.04 -0.08 -0.04 7.28 7.04 2rlqA12 PHE 170 HE2 -0.02 0.04 -0.08 -0.04 7.38 7.27 2rlqA12 PHE 170 HZ -0.02 -0.07 -0.06 -0.04 7.32 7.13 2rlqA12 GLY 171 H 0.23 0.17 0.35 -0.55 8.43 8.63 2rlqA12 GLY 171 HA2 0.23 -0.02 0.34 -0.51 4.01 4.05 2rlqA12 GLY 171 HA3 0.09 0.17 0.63 -0.51 4.01 4.38 2rlqA12 GLN 172 H 0.21 0.52 0.28 -0.55 8.47 8.93 2rlqA12 GLN 172 HA 0.22 0.18 0.91 -0.75 4.36 4.92 2rlqA12 GLN 172 HB2 0.36 0.08 0.08 -0.04 2.15 2.63 2rlqA12 GLN 172 HB3 0.35 -0.03 0.04 -0.04 2.02 2.34 2rlqA12 GLN 172 HG2 0.22 0.04 -0.11 -0.04 2.40 2.51 2rlqA12 GLN 172 HG3 0.23 -0.08 -0.02 -0.04 2.39 2.48 2rlqA12 GLN 172 HE21 0.14 -0.00 -0.40 -0.04 6.97 6.67 2rlqA12 GLN 172 HE22 0.11 -0.00 -0.06 -0.04 7.69 7.69 2rlqA12 ALA 173 H 0.20 0.28 0.19 -0.55 8.40 8.52 2rlqA12 ALA 173 HA 0.34 0.19 0.94 -0.75 4.34 5.06 2rlqA12 ALA 173 HB3 0.17 0.00 -0.12 -0.04 1.41 1.43 2rlqA12 VAL 174 H -0.33 0.73 0.26 -0.55 8.24 8.35 2rlqA12 VAL 174 HA -0.35 0.14 1.08 -0.75 4.13 4.25 2rlqA12 VAL 174 HB -1.16 -0.03 0.16 -0.04 2.12 1.05 2rlqA12 VAL 174 HG13 -1.03 0.01 -0.11 -0.04 0.97 -0.20 2rlqA12 VAL 174 HG23 -1.05 0.01 -0.07 -0.04 0.95 -0.19 2rlqA12 ARG 175 H -0.28 0.18 0.20 -0.55 8.46 8.01 2rlqA12 ARG 175 HA -0.14 0.30 1.19 -0.75 4.34 4.93 2rlqA12 ARG 175 HB2 -0.07 -0.03 -0.00 -0.04 1.90 1.76 2rlqA12 ARG 175 HB3 -0.10 -0.07 0.08 -0.04 1.80 1.67 2rlqA12 ARG 175 HG2 -0.01 0.11 0.08 -0.04 1.67 1.80 2rlqA12 ARG 175 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 2rlqA12 ARG 175 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 2rlqA12 ARG 175 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 2rlqA12 PHE 176 H 0.08 0.66 0.39 -0.55 8.34 8.91 2rlqA12 PHE 176 HA -0.06 0.13 1.08 -0.75 4.62 5.01 2rlqA12 PHE 176 HB2 -0.06 0.00 -0.07 -0.04 3.15 2.98 2rlqA12 PHE 176 HB3 -0.06 -0.01 -0.09 -0.04 3.06 2.86 2rlqA12 PHE 176 HD2 -0.10 0.05 -0.32 -0.04 7.28 6.87 2rlqA12 PHE 176 HE2 -0.20 -0.03 -0.22 -0.04 7.38 6.89 2rlqA12 PHE 176 HZ -0.34 -0.05 -0.16 -0.04 7.32 6.73 2rlqA12 VAL 177 H 0.12 0.77 0.34 -0.55 8.24 8.91 2rlqA12 VAL 177 HA 0.06 0.14 0.88 -0.75 4.13 4.46 2rlqA12 VAL 177 HB 0.02 0.00 -0.18 -0.04 2.12 1.92 2rlqA12 VAL 177 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 2rlqA12 VAL 177 HG23 0.03 0.05 -0.01 -0.04 0.95 0.97 2rlqA12 CYS 178 H 0.05 0.18 0.12 -0.55 8.50 8.30 2rlqA12 CYS 178 HA 0.03 0.10 0.79 -0.75 4.58 4.74 2rlqA12 CYS 178 HB2 0.07 0.07 -0.02 -0.04 2.97 3.05 2rlqA12 CYS 178 HB3 0.12 0.04 -0.24 -0.04 2.97 2.85 2rlqA12 ASN 179 H 0.04 0.57 0.31 -0.55 8.53 8.90 2rlqA12 ASN 179 HA 0.07 0.08 0.60 -0.75 4.76 4.75 2rlqA12 ASN 179 HB2 0.12 0.05 0.04 -0.04 2.88 3.05 2rlqA12 ASN 179 HB3 0.11 -0.03 0.06 -0.04 2.79 2.89 2rlqA12 ASN 179 HD21 -0.07 -0.01 -0.05 -0.04 7.03 6.86 2rlqA12 ASN 179 HD22 -0.04 0.04 -0.14 -0.04 7.74 7.56 2rlqA12 SER 180 H 0.08 0.12 0.13 -0.55 8.46 8.24 2rlqA12 SER 180 HA 0.04 0.04 0.35 -0.75 4.49 4.17 2rlqA12 SER 180 HB2 0.04 0.00 0.20 -0.04 3.95 4.15 2rlqA12 SER 180 HB3 0.02 0.03 0.07 -0.04 3.93 4.00 2rlqA12 GLY 181 H -0.00 0.19 0.23 -0.55 8.43 8.30 2rlqA12 GLY 181 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.71 2rlqA12 GLY 181 HA3 -0.24 0.18 0.86 -0.51 4.01 4.30 2rlqA12 TYR 182 H 0.11 0.61 0.06 -0.55 8.29 8.51 2rlqA12 TYR 182 HA -0.01 0.15 0.88 -0.75 4.56 4.83 2rlqA12 TYR 182 HB2 -0.00 0.14 0.00 -0.04 3.06 3.15 2rlqA12 TYR 182 HB3 -0.01 -0.19 -0.16 -0.04 2.98 2.58 2rlqA12 TYR 182 HD2 -0.01 -0.12 -0.25 -0.04 7.15 6.73 2rlqA12 TYR 182 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 2rlqA12 LYS 183 H 0.14 0.03 0.20 -0.55 8.42 8.24 2rlqA12 LYS 183 HA 0.05 0.18 0.84 -0.75 4.32 4.63 2rlqA12 LYS 183 HB2 0.02 0.07 0.07 -0.04 1.87 1.98 2rlqA12 LYS 183 HB3 0.02 0.02 -0.10 -0.04 1.79 1.69 2rlqA12 LYS 183 HG2 0.03 0.06 0.03 -0.04 1.46 1.55 2rlqA12 LYS 183 HG3 0.03 -0.06 -0.44 -0.04 1.46 0.94 2rlqA12 LYS 183 HD2 0.01 0.06 -0.05 -0.04 1.69 1.66 2rlqA12 LYS 183 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2rlqA12 LYS 183 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 2rlqA12 LYS 183 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 2rlqA12 ILE 184 H 0.02 0.16 0.08 -0.55 8.25 7.96 2rlqA12 ILE 184 HA -0.02 0.15 0.85 -0.75 4.18 4.41 2rlqA12 ILE 184 HB 0.01 -0.06 -0.14 -0.04 1.89 1.66 2rlqA12 ILE 184 HG12 -0.06 0.09 -0.43 -0.04 1.49 1.04 2rlqA12 ILE 184 HG13 -0.10 -0.05 -0.29 -0.04 1.21 0.74 2rlqA12 ILE 184 HG23 0.01 0.06 -0.18 -0.04 0.93 0.78 2rlqA12 ILE 184 HD13 -0.07 -0.01 -0.29 -0.04 0.88 0.48 2rlqA12 GLU 185 H -0.05 0.60 0.34 -0.55 8.60 8.95 2rlqA12 GLU 185 HA -0.01 0.12 0.53 -0.75 4.29 4.17 2rlqA12 GLU 185 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2rlqA12 GLU 185 HB3 -0.06 -0.21 0.25 -0.04 1.99 1.94 2rlqA12 GLU 185 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 2rlqA12 GLU 185 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.12 2rlqA12 GLY 186 H -0.07 -0.10 0.06 -0.55 8.43 7.77 2rlqA12 GLY 186 HA2 -0.03 0.20 0.62 -0.51 4.01 4.28 2rlqA12 GLY 186 HA3 -0.06 -0.04 0.39 -0.51 4.01 3.79 2rlqA12 ASP 187 H -0.03 0.09 0.13 -0.55 8.40 8.04 2rlqA12 ASP 187 HA 0.01 0.16 0.54 -0.75 4.63 4.58 2rlqA12 ASP 187 HB2 0.02 0.06 0.08 -0.04 2.71 2.83 2rlqA12 ASP 187 HB3 0.03 -0.05 0.13 -0.04 2.70 2.78 2rlqA12 GLU 188 H 0.04 0.16 0.16 -0.55 8.60 8.41 2rlqA12 GLU 188 HA 0.08 0.15 0.43 -0.75 4.29 4.20 2rlqA12 GLU 188 HB2 0.06 0.07 0.19 -0.04 2.09 2.38 2rlqA12 GLU 188 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 2rlqA12 GLU 188 HG2 0.03 -0.03 0.09 -0.04 2.34 2.39 2rlqA12 GLU 188 HG3 0.04 -0.01 -0.17 -0.04 2.34 2.16 2rlqA12 GLU 189 H 0.08 0.10 -0.27 -0.55 8.60 7.96 2rlqA12 GLU 189 HA 0.06 0.32 0.94 -0.75 4.29 4.85 2rlqA12 GLU 189 HB2 0.03 0.02 -0.20 -0.04 2.09 1.90 2rlqA12 GLU 189 HB3 0.01 0.03 -0.16 -0.04 1.99 1.84 2rlqA12 GLU 189 HG2 0.04 -0.10 -0.16 -0.04 2.34 2.08 2rlqA12 GLU 189 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 2rlqA12 MET 190 H -0.06 0.76 0.20 -0.55 8.47 8.83 2rlqA12 MET 190 HA 0.13 0.14 0.83 -0.75 4.52 4.87 2rlqA12 MET 190 HB2 0.09 -0.07 0.02 -0.04 2.15 2.15 2rlqA12 MET 190 HB3 0.03 0.07 -0.13 -0.04 2.03 1.96 2rlqA12 MET 190 HG2 -0.27 0.24 0.10 -0.04 2.63 2.66 2rlqA12 MET 190 HG3 -1.04 -0.17 0.05 -0.04 2.56 1.36 2rlqA12 MET 190 HE3 -0.04 0.01 -0.34 -0.04 2.10 1.68 2rlqA12 HIS 191 H 0.33 0.10 0.16 -0.55 8.41 8.45 2rlqA12 HIS 191 HA 0.34 0.24 0.99 -0.75 4.63 5.43 2rlqA12 HIS 191 HB2 0.13 -0.01 -0.11 -0.04 3.26 3.24 2rlqA12 HIS 191 HB3 0.13 -0.05 0.03 -0.04 3.20 3.27 2rlqA12 HIS 191 HD2 0.18 0.07 -0.16 -0.04 6.97 7.01 2rlqA12 HIS 191 HE1 0.30 -0.05 -0.02 -0.04 7.75 7.93 2rlqA12 CYS 192 H -0.06 0.51 0.24 -0.55 8.50 8.64 2rlqA12 CYS 192 HA -0.59 0.10 0.59 -0.75 4.58 3.93 2rlqA12 CYS 192 HB2 -0.23 -0.03 0.25 -0.04 2.97 2.91 2rlqA12 CYS 192 HB3 -0.49 0.03 -0.12 -0.04 2.97 2.35 2rlqA12 SER 193 H -0.49 0.77 0.34 -0.55 8.46 8.54 2rlqA12 SER 193 HA -0.61 0.19 0.84 -0.75 4.49 4.15 2rlqA12 SER 193 HB2 -0.52 -0.01 0.02 -0.04 3.95 3.40 2rlqA12 SER 193 HB3 -0.28 -0.06 0.10 -0.04 3.93 3.65 2rlqA12 ASP 194 H -0.45 0.16 0.12 -0.55 8.40 7.68 2rlqA12 ASP 194 HA -0.25 0.18 0.30 -0.75 4.63 4.10 2rlqA12 ASP 194 HB2 0.07 0.01 0.12 -0.04 2.71 2.87 2rlqA12 ASP 194 HB3 -0.13 -0.07 0.11 -0.04 2.70 2.57 2rlqA12 ASP 195 H -0.54 -0.02 -0.38 -0.55 8.40 6.92 2rlqA12 ASP 195 HA -0.25 0.13 0.43 -0.75 4.63 4.19 2rlqA12 ASP 195 HB2 -1.40 -0.07 -0.03 -0.04 2.71 1.17 2rlqA12 ASP 195 HB3 -0.51 0.05 -0.02 -0.04 2.70 2.18 2rlqA12 GLY 196 H -0.56 0.49 -0.28 -0.55 8.43 7.54 2rlqA12 GLY 196 HA2 -0.34 0.03 0.15 -0.51 4.01 3.34 2rlqA12 GLY 196 HA3 -0.21 0.18 0.83 -0.51 4.01 4.31 2rlqA12 PHE 197 H -0.64 0.08 0.06 -0.55 8.34 7.29 2rlqA12 PHE 197 HA -0.44 0.13 0.65 -0.75 4.62 4.20 2rlqA12 PHE 197 HB2 -0.07 -0.05 0.14 -0.04 3.15 3.12 2rlqA12 PHE 197 HB3 -0.12 0.13 -0.08 -0.04 3.06 2.94 2rlqA12 PHE 197 HD2 -0.06 0.14 -0.39 -0.04 7.28 6.93 2rlqA12 PHE 197 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 2rlqA12 PHE 197 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 2rlqA12 TRP 198 H 0.17 0.16 0.14 -0.55 7.97 7.90 2rlqA12 TRP 198 HA 0.01 0.28 0.60 -0.75 4.62 4.75 2rlqA12 TRP 198 HB2 0.03 0.14 0.16 -0.04 3.23 3.51 2rlqA12 TRP 198 HB3 0.03 -0.10 0.05 -0.04 3.23 3.17 2rlqA12 TRP 198 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.17 2rlqA12 TRP 198 HE1 -0.12 0.54 -0.03 -0.04 10.20 10.56 2rlqA12 TRP 198 HE3 -0.05 -0.04 -0.86 -0.04 7.59 6.60 2rlqA12 TRP 198 HZ2 -0.91 0.04 -0.14 -0.04 7.44 6.39 2rlqA12 TRP 198 HZ3 -0.07 0.05 -0.21 -0.04 7.13 6.86 2rlqA12 TRP 198 HH2 -0.26 -0.03 -0.25 -0.04 7.19 6.62 2rlqA12 SER 199 H 0.33 0.63 0.35 -0.55 8.46 9.23 2rlqA12 SER 199 HA 0.23 0.07 0.43 -0.75 4.49 4.46 2rlqA12 SER 199 HB2 0.20 -0.13 0.12 -0.04 3.95 4.10 2rlqA12 SER 199 HB3 0.15 0.02 0.15 -0.04 3.93 4.21 2rlqA12 LYS 200 H 0.26 0.08 -0.56 -0.55 8.42 7.65 2rlqA12 LYS 200 HA 0.06 0.14 0.80 -0.75 4.32 4.56 2rlqA12 LYS 200 HB2 0.09 -0.16 -0.02 -0.04 1.87 1.74 2rlqA12 LYS 200 HB3 0.01 0.24 -0.08 -0.04 1.79 1.93 2rlqA12 LYS 200 HG2 0.09 -0.03 -0.26 -0.04 1.46 1.21 2rlqA12 LYS 200 HG3 0.05 0.09 -0.01 -0.04 1.46 1.55 2rlqA12 LYS 200 HD2 0.03 0.08 0.19 -0.04 1.69 1.95 2rlqA12 LYS 200 HD3 0.03 -0.03 0.07 -0.04 1.68 1.70 2rlqA12 LYS 200 HE2 -0.01 -0.20 0.10 -0.04 2.99 2.84 2rlqA12 LYS 200 HE3 -0.02 0.19 0.11 -0.04 2.99 3.23 2rlqA12 GLU 201 H 0.00 0.12 0.11 -0.55 8.60 8.29 2rlqA12 GLU 201 HA 0.02 0.19 0.89 -0.75 4.29 4.63 2rlqA12 GLU 201 HB2 -0.04 -0.00 0.02 -0.04 2.09 2.03 2rlqA12 GLU 201 HB3 -0.04 0.01 0.07 -0.04 1.99 1.99 2rlqA12 GLU 201 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.29 2rlqA12 GLU 201 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 2rlqA12 LYS 202 H -0.06 0.10 0.06 -0.55 8.42 7.96 2rlqA12 LYS 202 HA -0.27 0.11 0.20 -0.75 4.32 3.61 2rlqA12 LYS 202 HB2 -0.10 -0.02 0.03 -0.04 1.87 1.73 2rlqA12 LYS 202 HB3 -0.11 -0.04 0.10 -0.04 1.79 1.69 2rlqA12 LYS 202 HG2 -0.30 0.05 -0.34 -0.04 1.46 0.83 2rlqA12 LYS 202 HG3 -0.64 0.06 -0.13 -0.04 1.46 0.71 2rlqA12 LYS 202 HD2 -0.06 -0.05 -0.62 -0.04 1.69 0.92 2rlqA12 LYS 202 HD3 0.04 -0.06 -0.20 -0.04 1.68 1.41 2rlqA12 LYS 202 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.82 2rlqA12 LYS 202 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2rlqA12 PRO 203 HA -0.19 0.07 0.56 -0.51 4.44 4.36 2rlqA12 PRO 203 HB2 -0.22 -0.06 -0.06 -0.04 2.28 1.89 2rlqA12 PRO 203 HB3 -0.16 -0.08 0.11 -0.04 2.02 1.85 2rlqA12 PRO 203 HG2 -0.88 -0.05 -0.14 -0.04 2.03 0.92 2rlqA12 PRO 203 HG3 -0.22 0.26 -0.06 -0.04 2.03 1.97 2rlqA12 PRO 203 HD2 -1.11 0.02 0.05 -0.04 3.68 2.60 2rlqA12 PRO 203 HD3 -0.26 0.31 0.09 -0.04 3.65 3.75 2rlqA12 LYS 204 H -0.15 0.11 0.23 -0.55 8.42 8.05 2rlqA12 LYS 204 HA -0.21 0.21 0.84 -0.75 4.32 4.41 2rlqA12 LYS 204 HB2 -0.11 -0.05 0.05 -0.04 1.87 1.72 2rlqA12 LYS 204 HB3 -0.14 0.09 -0.10 -0.04 1.79 1.60 2rlqA12 LYS 204 HG2 -0.10 0.02 -0.04 -0.04 1.46 1.30 2rlqA12 LYS 204 HG3 -0.07 -0.00 -0.16 -0.04 1.46 1.18 2rlqA12 LYS 204 HD2 -0.07 0.00 -0.05 -0.04 1.69 1.53 2rlqA12 LYS 204 HD3 -0.08 0.03 -0.04 -0.04 1.68 1.56 2rlqA12 LYS 204 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 2rlqA12 LYS 204 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 2rlqA12 CYS 205 H -0.11 0.06 0.00 -0.55 8.50 7.90 2rlqA12 CYS 205 HA -0.01 0.39 0.87 -0.75 4.58 5.08 2rlqA12 CYS 205 HB2 -0.11 -0.06 -0.41 -0.04 2.97 2.35 2rlqA12 CYS 205 HB3 0.06 0.02 -0.23 -0.04 2.97 2.77 2rlqA12 VAL 206 H 0.06 0.89 0.29 -0.55 8.24 8.93 2rlqA12 VAL 206 HA 0.20 0.19 0.58 -0.75 4.13 4.35 2rlqA12 VAL 206 HB 0.05 0.04 0.04 -0.04 2.12 2.21 2rlqA12 VAL 206 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 2rlqA12 VAL 206 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92