============================================================================= 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 20.861 2.358 -8.287 -99.200 -91.000 PHE 10 1.000 6.255 -3.304 -7.312 -99.200 -91.000 PHE 13 1.000 17.463 3.372 -3.908 -99.200 -91.000 PHE 21 1.000 23.181 4.683 -5.350 -99.200 -91.000 TYR 23 0.840 32.392 -0.776 -0.132 -99.200 -91.000 TYR 29 0.840 11.987 -1.092 -1.631 -99.200 -91.000 TYR 35 0.840 2.431 0.060 -5.186 -99.200 -91.000 TYR 43 0.840 18.717 -2.457 7.232 -99.200 -91.000 TRP 51 1.040 24.064 -1.624 -2.610 -99.200 -91.000 TRP6 51 1.020 23.588 0.107 -1.111 -99.200 -91.000 TYR 85 0.840 -12.785 -5.096 -3.064 -99.200 -91.000 HIS 86 0.900 -4.725 -5.258 -4.741 -99.200 -91.000 PHE 87 1.000 -3.699 5.048 -3.582 -99.200 -91.000 PHE 93 1.000 -20.609 -0.715 -0.095 -99.200 -91.000 TYR 99 0.840 -34.724 -1.773 1.779 -99.200 -91.000 HIS 108 0.900 -12.634 6.330 -4.317 -99.200 -91.000 PHE 114 1.000 -6.659 1.177 8.510 -99.200 -91.000 TRP 115 1.040 -12.654 -0.988 2.521 -99.200 -91.000 TRP6 115 1.020 -12.387 -0.701 0.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlqA20 PRO 84 HA 0.01 -0.01 0.17 -0.51 4.44 4.09 2rlqA20 PRO 84 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 2rlqA20 PRO 84 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 2rlqA20 PRO 84 HG2 -0.30 -0.02 0.03 -0.04 2.03 1.70 2rlqA20 PRO 84 HG3 0.04 -0.04 0.05 -0.04 2.03 2.04 2rlqA20 PRO 84 HD2 0.00 0.12 -0.08 -0.04 3.68 3.69 2rlqA20 PRO 84 HD3 0.04 -0.01 0.01 -0.04 3.65 3.65 2rlqA20 CYS 85 H -0.18 0.48 0.17 -0.55 8.50 8.42 2rlqA20 CYS 85 HA -0.44 0.15 0.74 -0.75 4.58 4.28 2rlqA20 CYS 85 HB2 -0.30 0.09 -0.10 -0.04 2.97 2.62 2rlqA20 CYS 85 HB3 -1.43 -0.11 -0.12 -0.04 2.97 1.28 2rlqA20 GLY 86 H 0.11 0.19 0.01 -0.55 8.43 8.19 2rlqA20 GLY 86 HA2 0.08 0.01 0.29 -0.51 4.01 3.88 2rlqA20 GLY 86 HA3 0.13 0.21 0.81 -0.51 4.01 4.65 2rlqA20 HIS 87 H 0.30 0.41 0.03 -0.55 8.41 8.61 2rlqA20 HIS 87 HA -0.79 0.10 0.57 -0.75 4.63 3.75 2rlqA20 HIS 87 HB2 -0.35 0.09 -0.57 -0.04 3.26 2.39 2rlqA20 HIS 87 HB3 -0.24 -0.02 -0.06 -0.04 3.20 2.83 2rlqA20 HIS 87 HD2 -0.77 0.02 0.04 -0.04 6.97 6.21 2rlqA20 HIS 87 HE1 0.20 0.04 -0.03 -0.04 7.75 7.92 2rlqA20 PRO 88 HA -1.24 0.11 0.29 -0.51 4.44 3.08 2rlqA20 PRO 88 HB2 -1.11 0.05 0.01 -0.04 2.28 1.18 2rlqA20 PRO 88 HB3 -2.88 -0.02 -0.00 -0.04 2.02 -0.93 2rlqA20 PRO 88 HG2 -1.79 0.15 -0.15 -0.04 2.03 0.19 2rlqA20 PRO 88 HG3 -1.35 -0.02 -0.06 -0.04 2.03 0.56 2rlqA20 PRO 88 HD2 -1.33 0.18 0.12 -0.04 3.68 2.60 2rlqA20 PRO 88 HD3 -0.70 0.07 0.07 -0.04 3.65 3.04 2rlqA20 GLY 89 H -0.26 0.01 -0.65 -0.55 8.43 6.98 2rlqA20 GLY 89 HA2 -0.07 0.01 0.22 -0.51 4.01 3.66 2rlqA20 GLY 89 HA3 -0.19 0.24 0.89 -0.51 4.01 4.43 2rlqA20 ASP 90 H -0.01 0.34 0.19 -0.55 8.40 8.37 2rlqA20 ASP 90 HA 0.25 0.13 0.47 -0.75 4.63 4.73 2rlqA20 ASP 90 HB2 0.12 0.02 0.06 -0.04 2.71 2.87 2rlqA20 ASP 90 HB3 0.15 0.03 -0.21 -0.04 2.70 2.64 2rlqA20 THR 91 H 0.10 0.28 0.08 -0.55 8.28 8.19 2rlqA20 THR 91 HA -0.00 0.27 0.99 -0.75 4.39 4.89 2rlqA20 THR 91 HB 0.34 0.12 -0.30 -0.04 4.32 4.45 2rlqA20 THR 91 HG23 -0.04 0.02 -0.39 -0.04 1.22 0.77 2rlqA20 PRO 92 HA -0.22 0.18 0.68 -0.51 4.44 4.56 2rlqA20 PRO 92 HB2 -0.69 0.04 -0.03 -0.04 2.28 1.56 2rlqA20 PRO 92 HB3 -0.29 0.04 0.11 -0.04 2.02 1.84 2rlqA20 PRO 92 HG2 -0.74 0.06 0.06 -0.04 2.03 1.36 2rlqA20 PRO 92 HG3 -0.29 0.06 0.04 -0.04 2.03 1.80 2rlqA20 PRO 92 HD2 -0.84 0.08 0.22 -0.04 3.68 3.09 2rlqA20 PRO 92 HD3 -0.21 0.22 0.21 -0.04 3.65 3.82 2rlqA20 PHE 93 H -0.45 0.12 -0.15 -0.55 8.34 7.31 2rlqA20 PHE 93 HA -0.76 0.14 0.39 -0.75 4.62 3.63 2rlqA20 PHE 93 HB2 -0.23 0.02 -0.06 -0.04 3.15 2.84 2rlqA20 PHE 93 HB3 -0.78 0.01 0.04 -0.04 3.06 2.29 2rlqA20 PHE 93 HD2 -0.28 0.02 -0.04 -0.04 7.28 6.95 2rlqA20 PHE 93 HE2 0.01 0.02 -0.00 -0.04 7.38 7.36 2rlqA20 PHE 93 HZ -0.01 0.01 0.00 -0.04 7.32 7.29 2rlqA20 GLY 94 H -0.16 0.21 -0.75 -0.55 8.43 7.19 2rlqA20 GLY 94 HA2 -0.11 -0.01 0.23 -0.51 4.01 3.61 2rlqA20 GLY 94 HA3 -0.17 0.09 0.63 -0.51 4.01 4.05 2rlqA20 THR 95 H -0.23 0.78 0.25 -0.55 8.28 8.53 2rlqA20 THR 95 HA -0.04 0.07 0.59 -0.75 4.39 4.27 2rlqA20 THR 95 HB -0.11 0.11 -0.21 -0.04 4.32 4.07 2rlqA20 THR 95 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.89 2rlqA20 PHE 96 H -0.33 0.30 0.22 -0.55 8.34 7.98 2rlqA20 PHE 96 HA -0.09 0.07 0.60 -0.75 4.62 4.45 2rlqA20 PHE 96 HB2 0.03 0.06 -0.29 -0.04 3.15 2.91 2rlqA20 PHE 96 HB3 0.07 0.04 -0.24 -0.04 3.06 2.89 2rlqA20 PHE 96 HD2 -0.02 0.02 -0.33 -0.04 7.28 6.91 2rlqA20 PHE 96 HE2 0.08 -0.00 -0.09 -0.04 7.38 7.33 2rlqA20 PHE 96 HZ -0.23 -0.03 -0.05 -0.04 7.32 6.97 2rlqA20 THR 97 H 0.17 0.96 0.30 -0.55 8.28 9.16 2rlqA20 THR 97 HA -0.11 0.17 0.92 -0.75 4.39 4.62 2rlqA20 THR 97 HB 0.04 0.02 0.04 -0.04 4.32 4.38 2rlqA20 THR 97 HG23 -0.02 0.01 0.06 -0.04 1.22 1.22 2rlqA20 LEU 98 H -0.00 0.21 0.19 -0.55 8.37 8.22 2rlqA20 LEU 98 HA 0.16 0.38 1.16 -0.75 4.35 5.29 2rlqA20 LEU 98 HB2 -0.04 -0.03 -0.00 -0.04 1.64 1.52 2rlqA20 LEU 98 HB3 0.05 -0.05 -0.13 -0.04 1.64 1.47 2rlqA20 LEU 98 HG 0.19 -0.02 -0.52 -0.04 1.64 1.25 2rlqA20 LEU 98 HD13 -0.44 0.00 -0.36 -0.04 0.93 0.09 2rlqA20 LEU 98 HD23 0.33 0.07 -0.23 -0.04 0.89 1.02 2rlqA20 THR 99 H 0.12 0.78 0.37 -0.55 8.28 8.99 2rlqA20 THR 99 HA 0.03 0.13 1.07 -0.75 4.39 4.86 2rlqA20 THR 99 HB 0.02 0.02 0.05 -0.04 4.32 4.37 2rlqA20 THR 99 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2rlqA20 GLY 100 H 0.02 0.17 0.22 -0.55 8.43 8.29 2rlqA20 GLY 100 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 2rlqA20 GLY 100 HA3 0.03 0.29 0.79 -0.51 4.01 4.61 2rlqA20 GLY 101 H 0.01 -0.06 -0.04 -0.55 8.43 7.80 2rlqA20 GLY 101 HA2 -0.00 0.11 0.25 -0.51 4.01 3.86 2rlqA20 GLY 101 HA3 0.00 0.13 0.37 -0.51 4.01 4.00 2rlqA20 ASN 102 H -0.00 0.02 -0.17 -0.55 8.53 7.83 2rlqA20 ASN 102 HA -0.05 0.10 0.30 -0.75 4.76 4.35 2rlqA20 ASN 102 HB2 -0.03 0.16 -0.07 -0.04 2.88 2.90 2rlqA20 ASN 102 HB3 -0.06 0.01 0.24 -0.04 2.79 2.94 2rlqA20 ASN 102 HD21 -0.05 -0.00 0.14 -0.04 7.03 7.08 2rlqA20 ASN 102 HD22 -0.03 -0.00 0.10 -0.04 7.74 7.77 2rlqA20 VAL 103 H -0.08 0.02 -0.49 -0.55 8.24 7.14 2rlqA20 VAL 103 HA -0.51 0.23 0.72 -0.75 4.13 3.82 2rlqA20 VAL 103 HB -0.08 -0.11 0.06 -0.04 2.12 1.95 2rlqA20 VAL 103 HG13 -0.07 0.04 -0.21 -0.04 0.97 0.69 2rlqA20 VAL 103 HG23 -0.03 -0.02 -0.22 -0.04 0.95 0.64 2rlqA20 PHE 104 H -0.07 0.22 0.00 -0.55 8.34 7.93 2rlqA20 PHE 104 HA 0.39 0.23 0.68 -0.75 4.62 5.17 2rlqA20 PHE 104 HB2 0.18 0.03 0.11 -0.04 3.15 3.44 2rlqA20 PHE 104 HB3 0.52 -0.06 -0.14 -0.04 3.06 3.34 2rlqA20 PHE 104 HD2 0.25 0.01 -0.05 -0.04 7.28 7.45 2rlqA20 PHE 104 HE2 0.18 0.02 -0.05 -0.04 7.38 7.49 2rlqA20 PHE 104 HZ 0.09 0.03 -0.03 -0.04 7.32 7.36 2rlqA20 GLU 105 H 0.01 0.12 -0.67 -0.55 8.60 7.51 2rlqA20 GLU 105 HA -0.09 0.13 0.62 -0.75 4.29 4.19 2rlqA20 GLU 105 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2rlqA20 GLU 105 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2rlqA20 GLU 105 HG2 -0.01 -0.13 -0.19 -0.04 2.34 1.97 2rlqA20 GLU 105 HG3 -0.01 0.19 -0.39 -0.04 2.34 2.09 2rlqA20 TYR 106 H 0.04 0.11 0.09 -0.55 8.29 7.98 2rlqA20 TYR 106 HA -0.20 0.12 0.55 -0.75 4.56 4.28 2rlqA20 TYR 106 HB2 -0.06 -0.04 0.11 -0.04 3.06 3.03 2rlqA20 TYR 106 HB3 -0.08 0.03 -0.06 -0.04 2.98 2.84 2rlqA20 TYR 106 HD2 -0.10 -0.02 -0.20 -0.04 7.15 6.80 2rlqA20 TYR 106 HE2 -0.08 0.07 -0.07 -0.04 6.85 6.72 2rlqA20 GLY 107 H -0.04 0.58 0.32 -0.55 8.43 8.75 2rlqA20 GLY 107 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 2rlqA20 GLY 107 HA3 0.02 0.12 0.67 -0.51 4.01 4.32 2rlqA20 VAL 108 H -0.09 0.21 -0.16 -0.55 8.24 7.65 2rlqA20 VAL 108 HA 0.06 0.25 0.72 -0.75 4.13 4.42 2rlqA20 VAL 108 HB 0.03 -0.01 -0.28 -0.04 2.12 1.81 2rlqA20 VAL 108 HG13 0.10 0.23 -0.01 -0.04 0.97 1.24 2rlqA20 VAL 108 HG23 0.13 -0.02 -0.32 -0.04 0.95 0.70 2rlqA20 LYS 109 H 0.15 0.81 0.40 -0.55 8.42 9.22 2rlqA20 LYS 109 HA 0.39 0.26 1.13 -0.75 4.32 5.35 2rlqA20 LYS 109 HB2 0.11 -0.05 0.20 -0.04 1.87 2.08 2rlqA20 LYS 109 HB3 0.22 -0.01 -0.07 -0.04 1.79 1.88 2rlqA20 LYS 109 HG2 0.19 -0.04 -0.11 -0.04 1.46 1.45 2rlqA20 LYS 109 HG3 0.10 0.10 -0.18 -0.04 1.46 1.44 2rlqA20 LYS 109 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.59 2rlqA20 LYS 109 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2rlqA20 LYS 109 HE2 -0.27 -0.01 -0.09 -0.04 2.99 2.57 2rlqA20 LYS 109 HE3 -0.45 -0.01 -0.09 -0.04 2.99 2.39 2rlqA20 ALA 110 H 0.46 0.88 0.31 -0.55 8.40 9.50 2rlqA20 ALA 110 HA 0.19 0.24 0.87 -0.75 4.34 4.89 2rlqA20 ALA 110 HB3 -0.57 -0.01 0.09 -0.04 1.41 0.88 2rlqA20 VAL 111 H 0.18 0.52 0.23 -0.55 8.24 8.63 2rlqA20 VAL 111 HA 0.22 0.14 0.89 -0.75 4.13 4.62 2rlqA20 VAL 111 HB 0.10 -0.07 0.10 -0.04 2.12 2.21 2rlqA20 VAL 111 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 2rlqA20 VAL 111 HG23 0.09 -0.00 -0.11 -0.04 0.95 0.89 2rlqA20 TYR 112 H 0.26 0.75 0.45 -0.55 8.29 9.19 2rlqA20 TYR 112 HA 0.15 -0.02 0.53 -0.75 4.56 4.47 2rlqA20 TYR 112 HB2 -0.02 0.00 -0.03 -0.04 3.06 2.98 2rlqA20 TYR 112 HB3 0.03 0.03 0.07 -0.04 2.98 3.06 2rlqA20 TYR 112 HD2 -0.00 -0.04 -0.26 -0.04 7.15 6.81 2rlqA20 TYR 112 HE2 0.01 -0.08 -0.41 -0.04 6.85 6.33 2rlqA20 THR 113 H -0.32 0.67 0.25 -0.55 8.28 8.34 2rlqA20 THR 113 HA -0.06 0.10 0.71 -0.75 4.39 4.38 2rlqA20 THR 113 HB -0.01 0.05 -0.22 -0.04 4.32 4.09 2rlqA20 THR 113 HG23 -0.07 -0.04 -0.21 -0.04 1.22 0.85 2rlqA20 CYS 114 H -0.08 0.12 0.03 -0.55 8.50 8.03 2rlqA20 CYS 114 HA -0.19 0.05 0.51 -0.75 4.58 4.19 2rlqA20 CYS 114 HB2 0.01 0.06 -0.27 -0.04 2.97 2.73 2rlqA20 CYS 114 HB3 0.04 0.05 -0.06 -0.04 2.97 2.95 2rlqA20 ASN 115 H -0.06 0.75 0.43 -0.55 8.53 9.09 2rlqA20 ASN 115 HA -0.03 0.06 0.45 -0.75 4.76 4.49 2rlqA20 ASN 115 HB2 0.07 0.22 -0.02 -0.04 2.88 3.11 2rlqA20 ASN 115 HB3 0.09 -0.18 0.06 -0.04 2.79 2.71 2rlqA20 ASN 115 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.87 2rlqA20 ASN 115 HD22 -0.05 0.06 -0.08 -0.04 7.74 7.63 2rlqA20 GLU 116 H -0.03 0.09 0.14 -0.55 8.60 8.25 2rlqA20 GLU 116 HA -0.11 0.15 0.37 -0.75 4.29 3.94 2rlqA20 GLU 116 HB2 -0.06 0.02 0.16 -0.04 2.09 2.17 2rlqA20 GLU 116 HB3 -0.16 -0.07 0.17 -0.04 1.99 1.90 2rlqA20 GLU 116 HG2 -0.35 -0.02 -0.13 -0.04 2.34 1.80 2rlqA20 GLU 116 HG3 -0.10 0.04 0.08 -0.04 2.34 2.32 2rlqA20 GLY 117 H -0.31 0.04 -0.10 -0.55 8.43 7.51 2rlqA20 GLY 117 HA2 -1.15 0.13 0.57 -0.51 4.01 3.05 2rlqA20 GLY 117 HA3 -1.01 -0.01 0.37 -0.51 4.01 2.84 2rlqA20 TYR 118 H -0.14 0.65 -0.72 -0.55 8.29 7.53 2rlqA20 TYR 118 HA -0.11 -0.07 0.91 -0.75 4.56 4.54 2rlqA20 TYR 118 HB2 -0.06 -0.00 -0.07 -0.04 3.06 2.88 2rlqA20 TYR 118 HB3 -0.05 0.07 0.04 -0.04 2.98 3.00 2rlqA20 TYR 118 HD2 -0.07 -0.08 -0.47 -0.04 7.15 6.49 2rlqA20 TYR 118 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 2rlqA20 GLN 119 H 0.05 0.91 0.35 -0.55 8.47 9.23 2rlqA20 GLN 119 HA -0.00 0.17 0.78 -0.75 4.36 4.55 2rlqA20 GLN 119 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.21 2rlqA20 GLN 119 HB3 -0.06 0.03 -0.10 -0.04 2.02 1.85 2rlqA20 GLN 119 HG2 -0.08 -0.03 -0.32 -0.04 2.40 1.94 2rlqA20 GLN 119 HG3 -0.04 -0.04 -0.35 -0.04 2.39 1.93 2rlqA20 GLN 119 HE21 -0.03 0.57 0.03 -0.04 6.97 7.50 2rlqA20 GLN 119 HE22 -0.05 -0.10 0.03 -0.04 7.69 7.53 2rlqA20 LEU 120 H 0.01 0.13 0.19 -0.55 8.37 8.15 2rlqA20 LEU 120 HA 0.06 0.16 0.86 -0.75 4.35 4.69 2rlqA20 LEU 120 HB2 0.06 -0.06 0.09 -0.04 1.64 1.68 2rlqA20 LEU 120 HB3 0.04 -0.00 0.01 -0.04 1.64 1.64 2rlqA20 LEU 120 HG 0.06 0.09 0.01 -0.04 1.64 1.76 2rlqA20 LEU 120 HD13 0.25 -0.02 -0.16 -0.04 0.93 0.97 2rlqA20 LEU 120 HD23 0.07 0.07 -0.16 -0.04 0.89 0.83 2rlqA20 LEU 121 H 0.02 0.92 0.34 -0.55 8.37 9.10 2rlqA20 LEU 121 HA -0.02 0.11 0.82 -0.75 4.35 4.51 2rlqA20 LEU 121 HB2 -0.04 -0.03 -0.31 -0.04 1.64 1.21 2rlqA20 LEU 121 HB3 -0.05 -0.04 -0.08 -0.04 1.64 1.43 2rlqA20 LEU 121 HG -0.05 -0.02 -0.08 -0.04 1.64 1.45 2rlqA20 LEU 121 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 2rlqA20 LEU 121 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 2rlqA20 GLY 122 H -0.01 0.14 0.10 -0.55 8.43 8.11 2rlqA20 GLY 122 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 2rlqA20 GLY 122 HA3 -0.02 0.20 0.96 -0.51 4.01 4.63 2rlqA20 GLU 123 H -0.01 0.08 0.19 -0.55 8.60 8.31 2rlqA20 GLU 123 HA 0.02 0.20 0.62 -0.75 4.29 4.37 2rlqA20 GLU 123 HB2 0.00 -0.03 0.10 -0.04 2.09 2.13 2rlqA20 GLU 123 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2rlqA20 GLU 123 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 2rlqA20 GLU 123 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2rlqA20 ILE 124 H -0.02 -0.06 0.09 -0.55 8.25 7.71 2rlqA20 ILE 124 HA 0.01 0.07 0.65 -0.75 4.18 4.16 2rlqA20 ILE 124 HB -0.09 -0.01 0.16 -0.04 1.89 1.92 2rlqA20 ILE 124 HG12 -0.04 -0.12 0.09 -0.04 1.49 1.37 2rlqA20 ILE 124 HG13 -0.09 0.02 0.07 -0.04 1.21 1.17 2rlqA20 ILE 124 HG23 -0.22 -0.00 0.04 -0.04 0.93 0.70 2rlqA20 ILE 124 HD13 -0.07 0.03 -0.01 -0.04 0.88 0.78 2rlqA20 ASN 125 H 0.16 0.12 0.24 -0.55 8.53 8.51 2rlqA20 ASN 125 HA 0.09 0.19 0.70 -0.75 4.76 4.99 2rlqA20 ASN 125 HB2 0.15 0.11 0.17 -0.04 2.88 3.26 2rlqA20 ASN 125 HB3 0.11 0.06 -0.17 -0.04 2.79 2.75 2rlqA20 ASN 125 HD21 0.12 -0.05 -0.03 -0.04 7.03 7.04 2rlqA20 ASN 125 HD22 0.15 0.12 0.00 -0.04 7.74 7.97 2rlqA20 TYR 126 H -0.04 0.11 0.21 -0.55 8.29 8.02 2rlqA20 TYR 126 HA 0.05 0.44 1.10 -0.75 4.56 5.39 2rlqA20 TYR 126 HB2 0.08 -0.01 -0.21 -0.04 3.06 2.87 2rlqA20 TYR 126 HB3 0.06 0.00 -0.27 -0.04 2.98 2.73 2rlqA20 TYR 126 HD2 0.06 -0.05 -0.23 -0.04 7.15 6.89 2rlqA20 TYR 126 HE2 0.04 0.00 -0.07 -0.04 6.85 6.79 2rlqA20 ARG 127 H 0.14 0.54 0.25 -0.55 8.46 8.84 2rlqA20 ARG 127 HA -0.11 0.16 0.77 -0.75 4.34 4.41 2rlqA20 ARG 127 HB2 -0.09 -0.14 0.10 -0.04 1.90 1.73 2rlqA20 ARG 127 HB3 0.18 0.16 -0.04 -0.04 1.80 2.05 2rlqA20 ARG 127 HG2 -0.15 0.16 -0.17 -0.04 1.67 1.47 2rlqA20 ARG 127 HG3 -0.20 -0.09 -0.25 -0.04 1.67 1.09 2rlqA20 ARG 127 HD2 -0.27 -0.06 -0.45 -0.04 3.22 2.39 2rlqA20 ARG 127 HD3 -0.47 -0.09 -0.08 -0.04 3.22 2.54 2rlqA20 GLU 128 H 0.13 0.19 0.10 -0.55 8.60 8.47 2rlqA20 GLU 128 HA 0.35 0.27 1.13 -0.75 4.29 5.28 2rlqA20 GLU 128 HB2 0.45 -0.01 -0.09 -0.04 2.09 2.40 2rlqA20 GLU 128 HB3 0.18 -0.06 0.08 -0.04 1.99 2.15 2rlqA20 GLU 128 HG2 0.09 -0.02 -0.37 -0.04 2.34 2.00 2rlqA20 GLU 128 HG3 0.14 0.10 -0.18 -0.04 2.34 2.36 2rlqA20 CYS 129 H -0.04 0.82 0.24 -0.55 8.50 8.97 2rlqA20 CYS 129 HA -0.38 0.28 0.78 -0.75 4.58 4.51 2rlqA20 CYS 129 HB2 -1.96 0.01 -0.01 -0.04 2.97 0.97 2rlqA20 CYS 129 HB3 -0.57 -0.19 0.30 -0.04 2.97 2.46 2rlqA20 ASP 130 H -0.06 0.68 0.32 -0.55 8.40 8.80 2rlqA20 ASP 130 HA 0.04 0.18 0.83 -0.75 4.63 4.94 2rlqA20 ASP 130 HB2 0.03 0.07 0.06 -0.04 2.71 2.83 2rlqA20 ASP 130 HB3 0.02 -0.08 0.10 -0.04 2.70 2.70 2rlqA20 THR 131 H 0.01 0.15 0.15 -0.55 8.28 8.05 2rlqA20 THR 131 HA -0.04 0.13 0.26 -0.75 4.39 3.99 2rlqA20 THR 131 HB -0.10 -0.00 0.12 -0.04 4.32 4.30 2rlqA20 THR 131 HG23 -0.02 0.00 0.01 -0.04 1.22 1.17 2rlqA20 ASP 132 H 0.03 -0.03 -0.28 -0.55 8.40 7.57 2rlqA20 ASP 132 HA 0.03 0.08 0.44 -0.75 4.63 4.43 2rlqA20 ASP 132 HB2 0.01 -0.05 0.04 -0.04 2.71 2.68 2rlqA20 ASP 132 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.61 2rlqA20 GLY 133 H 0.03 0.27 -0.46 -0.55 8.43 7.72 2rlqA20 GLY 133 HA2 -0.26 0.06 0.28 -0.51 4.01 3.57 2rlqA20 GLY 133 HA3 -0.07 0.24 0.83 -0.51 4.01 4.50 2rlqA20 TRP 134 H -0.01 0.22 0.06 -0.55 7.97 7.69 2rlqA20 TRP 134 HA -0.03 0.02 0.34 -0.75 4.62 4.21 2rlqA20 TRP 134 HB2 -0.07 0.04 0.09 -0.04 3.23 3.25 2rlqA20 TRP 134 HB3 -0.08 0.10 -0.10 -0.04 3.23 3.11 2rlqA20 TRP 134 HD1 -0.08 0.15 -0.12 -0.04 7.22 7.13 2rlqA20 TRP 134 HE1 -0.09 -0.14 -0.61 -0.04 10.20 9.32 2rlqA20 TRP 134 HE3 -0.02 -0.02 -0.53 -0.04 7.59 6.98 2rlqA20 TRP 134 HZ2 0.37 -0.07 -0.16 -0.04 7.44 7.54 2rlqA20 TRP 134 HZ3 0.05 -0.03 -0.10 -0.04 7.13 7.01 2rlqA20 TRP 134 HH2 0.11 0.00 -0.20 -0.04 7.19 7.06 2rlqA20 THR 135 H 0.14 0.68 0.40 -0.55 8.28 8.96 2rlqA20 THR 135 HA 0.04 0.07 0.50 -0.75 4.39 4.25 2rlqA20 THR 135 HB 0.00 -0.07 0.18 -0.04 4.32 4.39 2rlqA20 THR 135 HG23 0.03 0.02 0.12 -0.04 1.22 1.36 2rlqA20 ASN 136 H -0.02 0.02 0.18 -0.55 8.53 8.16 2rlqA20 ASN 136 HA -0.06 -0.04 0.34 -0.75 4.76 4.25 2rlqA20 ASN 136 HB2 -0.14 0.30 0.05 -0.04 2.88 3.04 2rlqA20 ASN 136 HB3 -0.15 -0.08 0.24 -0.04 2.79 2.75 2rlqA20 ASN 136 HD21 -0.53 0.55 0.17 -0.04 7.03 7.19 2rlqA20 ASN 136 HD22 -0.54 -0.10 -0.01 -0.04 7.74 7.06 2rlqA20 ASP 137 H -0.11 0.09 0.16 -0.55 8.40 7.99 2rlqA20 ASP 137 HA -0.09 0.27 0.72 -0.75 4.63 4.78 2rlqA20 ASP 137 HB2 -0.09 -0.04 -0.02 -0.04 2.71 2.51 2rlqA20 ASP 137 HB3 -0.10 -0.02 0.14 -0.04 2.70 2.69 2rlqA20 ILE 138 H -0.15 0.09 0.09 -0.55 8.25 7.73 2rlqA20 ILE 138 HA -0.35 0.13 0.53 -0.75 4.18 3.74 2rlqA20 ILE 138 HB -0.17 -0.07 0.14 -0.04 1.89 1.75 2rlqA20 ILE 138 HG12 -0.26 0.29 0.11 -0.04 1.49 1.59 2rlqA20 ILE 138 HG13 -0.17 -0.10 0.12 -0.04 1.21 1.03 2rlqA20 ILE 138 HG23 -0.34 0.06 -0.11 -0.04 0.93 0.49 2rlqA20 ILE 138 HD13 -0.10 -0.03 0.08 -0.04 0.88 0.79 2rlqA20 PRO 139 HA -0.21 -0.00 0.41 -0.51 4.44 4.13 2rlqA20 PRO 139 HB2 -0.18 0.03 -0.12 -0.04 2.28 1.97 2rlqA20 PRO 139 HB3 -0.13 0.31 -0.05 -0.04 2.02 2.11 2rlqA20 PRO 139 HG2 -0.53 -0.00 -0.14 -0.04 2.03 1.32 2rlqA20 PRO 139 HG3 -0.14 -0.15 -0.39 -0.04 2.03 1.31 2rlqA20 PRO 139 HD2 -0.67 0.04 0.09 -0.04 3.68 3.10 2rlqA20 PRO 139 HD3 -0.30 0.36 0.11 -0.04 3.65 3.77 2rlqA20 ILE 140 H -0.10 0.26 0.23 -0.55 8.25 8.10 2rlqA20 ILE 140 HA -0.08 0.14 0.72 -0.75 4.18 4.21 2rlqA20 ILE 140 HB -0.06 0.17 0.17 -0.04 1.89 2.14 2rlqA20 ILE 140 HG12 -0.08 0.05 -0.06 -0.04 1.49 1.36 2rlqA20 ILE 140 HG13 -0.09 -0.05 0.01 -0.04 1.21 1.04 2rlqA20 ILE 140 HG23 -0.10 -0.00 -0.09 -0.04 0.93 0.69 2rlqA20 ILE 140 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.76 2rlqA20 CYS 141 H -0.06 0.15 0.19 -0.55 8.50 8.25 2rlqA20 CYS 141 HA 0.04 0.21 1.14 -0.75 4.58 5.22 2rlqA20 CYS 141 HB2 -0.17 -0.10 0.03 -0.04 2.97 2.68 2rlqA20 CYS 141 HB3 -0.02 0.10 -0.01 -0.04 2.97 3.01 2rlqA20 GLU 142 H -0.00 0.86 0.29 -0.55 8.60 9.20 2rlqA20 GLU 142 HA -0.13 0.13 0.82 -0.75 4.29 4.35 2rlqA20 GLU 142 HB2 -0.09 -0.02 -0.14 -0.04 2.09 1.81 2rlqA20 GLU 142 HB3 -0.06 0.05 -0.13 -0.04 1.99 1.81 2rlqA20 GLU 142 HG2 -0.09 -0.04 -0.03 -0.04 2.34 2.14 2rlqA20 GLU 142 HG3 -0.13 0.34 -0.06 -0.04 2.34 2.45 2rlqA20 VAL 143 H -0.15 0.10 0.13 -0.55 8.24 7.76 2rlqA20 VAL 143 HA -0.49 0.16 0.78 -0.75 4.13 3.82 2rlqA20 VAL 143 HB -0.32 -0.03 0.13 -0.04 2.12 1.86 2rlqA20 VAL 143 HG13 -0.70 -0.01 -0.05 -0.04 0.97 0.17 2rlqA20 VAL 143 HG23 -0.37 0.10 0.12 -0.04 0.95 0.75 2rlqA20 VAL 144 H -0.31 0.44 -0.05 -0.55 8.24 7.77 2rlqA20 VAL 144 HA -0.14 0.12 0.67 -0.75 4.13 4.03 2rlqA20 VAL 144 HB -0.12 -0.02 -0.12 -0.04 2.12 1.82 2rlqA20 VAL 144 HG13 -0.13 0.04 -0.30 -0.04 0.97 0.54 2rlqA20 VAL 144 HG23 -0.13 -0.00 -0.07 -0.04 0.95 0.71 2rlqA20 LYS 145 H -0.15 0.20 0.19 -0.55 8.42 8.11 2rlqA20 LYS 145 HA -0.03 0.25 1.03 -0.75 4.32 4.81 2rlqA20 LYS 145 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 2rlqA20 LYS 145 HB3 0.04 0.04 -0.06 -0.04 1.79 1.77 2rlqA20 LYS 145 HG2 -0.18 -0.03 -0.31 -0.04 1.46 0.90 2rlqA20 LYS 145 HG3 -0.19 0.38 -0.21 -0.04 1.46 1.41 2rlqA20 LYS 145 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 2rlqA20 LYS 145 HD3 -0.26 -0.07 -0.05 -0.04 1.68 1.26 2rlqA20 LYS 145 HE2 -0.10 0.04 -0.01 -0.04 2.99 2.88 2rlqA20 LYS 145 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 2rlqA20 CYS 146 H -0.17 0.79 0.21 -0.55 8.50 8.78 2rlqA20 CYS 146 HA -0.42 0.27 0.80 -0.75 4.58 4.47 2rlqA20 CYS 146 HB2 -1.34 -0.02 -0.12 -0.04 2.97 1.44 2rlqA20 CYS 146 HB3 -1.95 -0.04 -0.14 -0.04 2.97 0.79 2rlqA20 LEU 147 H -0.12 0.11 0.11 -0.55 8.37 7.92 2rlqA20 LEU 147 HA 0.09 0.10 0.44 -0.75 4.35 4.22 2rlqA20 LEU 147 HB2 0.15 -0.08 0.12 -0.04 1.64 1.79 2rlqA20 LEU 147 HB3 0.16 0.13 0.02 -0.04 1.64 1.90 2rlqA20 LEU 147 HG 0.07 -0.03 0.05 -0.04 1.64 1.69 2rlqA20 LEU 147 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 2rlqA20 LEU 147 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2rlqA20 PRO 148 HA 0.57 0.01 0.43 -0.51 4.44 4.93 2rlqA20 PRO 148 HB2 0.15 -0.02 -0.05 -0.04 2.28 2.32 2rlqA20 PRO 148 HB3 0.20 0.08 0.06 -0.04 2.02 2.32 2rlqA20 PRO 148 HG2 0.09 0.06 0.04 -0.04 2.03 2.18 2rlqA20 PRO 148 HG3 0.11 0.10 0.02 -0.04 2.03 2.22 2rlqA20 PRO 148 HD2 0.12 0.06 0.19 -0.04 3.68 4.02 2rlqA20 PRO 148 HD3 0.12 0.14 0.22 -0.04 3.65 4.09 2rlqA20 VAL 149 H 0.25 0.16 0.16 -0.55 8.24 8.26 2rlqA20 VAL 149 HA 0.10 0.16 0.83 -0.75 4.13 4.47 2rlqA20 VAL 149 HB -0.16 0.01 -0.06 -0.04 2.12 1.87 2rlqA20 VAL 149 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 2rlqA20 VAL 149 HG23 -0.25 0.02 -0.13 -0.04 0.95 0.55 2rlqA20 THR 150 H 0.05 0.09 0.04 -0.55 8.28 7.91 2rlqA20 THR 150 HA 0.05 0.15 0.64 -0.75 4.39 4.48 2rlqA20 THR 150 HB 0.02 0.08 0.07 -0.04 4.32 4.46 2rlqA20 THR 150 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 2rlqA20 ALA 151 H 0.03 0.23 0.11 -0.55 8.40 8.22 2rlqA20 ALA 151 HA 0.15 0.00 0.21 -0.75 4.34 3.95 2rlqA20 ALA 151 HB3 0.03 0.08 0.05 -0.04 1.41 1.52 2rlqA20 PRO 152 HA -0.11 0.17 0.67 -0.51 4.44 4.66 2rlqA20 PRO 152 HB2 -0.13 -0.21 -0.08 -0.04 2.28 1.82 2rlqA20 PRO 152 HB3 -0.24 0.31 -0.00 -0.04 2.02 2.05 2rlqA20 PRO 152 HG2 -0.02 -0.11 -0.25 -0.04 2.03 1.61 2rlqA20 PRO 152 HG3 -0.10 0.08 -0.18 -0.04 2.03 1.79 2rlqA20 PRO 152 HD2 0.12 0.06 -0.18 -0.04 3.68 3.64 2rlqA20 PRO 152 HD3 0.21 0.14 -0.10 -0.04 3.65 3.86 2rlqA20 GLU 153 H -0.10 0.09 0.20 -0.55 8.60 8.25 2rlqA20 GLU 153 HA -0.07 0.15 0.29 -0.75 4.29 3.91 2rlqA20 GLU 153 HB2 -0.08 0.05 0.09 -0.04 2.09 2.11 2rlqA20 GLU 153 HB3 -0.06 0.02 0.15 -0.04 1.99 2.06 2rlqA20 GLU 153 HG2 -0.10 -0.18 0.20 -0.04 2.34 2.22 2rlqA20 GLU 153 HG3 -0.13 0.14 0.06 -0.04 2.34 2.36 2rlqA20 ASN 154 H -0.17 -0.05 -0.16 -0.55 8.53 7.60 2rlqA20 ASN 154 HA -0.28 0.28 0.92 -0.75 4.76 4.92 2rlqA20 ASN 154 HB2 -0.61 0.06 0.06 -0.04 2.88 2.35 2rlqA20 ASN 154 HB3 -1.51 -0.07 0.16 -0.04 2.79 1.33 2rlqA20 ASN 154 HD21 -0.22 0.44 0.14 -0.04 7.03 7.34 2rlqA20 ASN 154 HD22 -0.13 -0.04 -0.02 -0.04 7.74 7.51 2rlqA20 GLY 155 H -0.10 0.47 -0.35 -0.55 8.43 7.91 2rlqA20 GLY 155 HA2 -0.04 0.04 0.58 -0.51 4.01 4.08 2rlqA20 GLY 155 HA3 -0.03 0.03 0.40 -0.51 4.01 3.89 2rlqA20 LYS 156 H 0.04 0.75 0.39 -0.55 8.42 9.04 2rlqA20 LYS 156 HA 0.04 0.16 0.74 -0.75 4.32 4.50 2rlqA20 LYS 156 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 2rlqA20 LYS 156 HB3 0.00 0.09 -0.15 -0.04 1.79 1.69 2rlqA20 LYS 156 HG2 0.01 -0.04 -0.16 -0.04 1.46 1.23 2rlqA20 LYS 156 HG3 0.00 -0.03 -0.29 -0.04 1.46 1.10 2rlqA20 LYS 156 HD2 -0.00 0.06 -0.09 -0.04 1.69 1.62 2rlqA20 LYS 156 HD3 -0.00 -0.00 -0.11 -0.04 1.68 1.53 2rlqA20 LYS 156 HE2 -0.00 -0.01 -0.14 -0.04 2.99 2.80 2rlqA20 LYS 156 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 2rlqA20 ILE 157 H -0.00 0.22 0.20 -0.55 8.25 8.11 2rlqA20 ILE 157 HA -0.20 0.19 0.98 -0.75 4.18 4.40 2rlqA20 ILE 157 HB -0.08 0.03 0.11 -0.04 1.89 1.91 2rlqA20 ILE 157 HG12 -0.43 0.00 -0.17 -0.04 1.49 0.84 2rlqA20 ILE 157 HG13 0.04 -0.05 -0.06 -0.04 1.21 1.09 2rlqA20 ILE 157 HG23 -0.32 -0.03 -0.11 -0.04 0.93 0.42 2rlqA20 ILE 157 HD13 -0.11 0.01 -0.31 -0.04 0.88 0.44 2rlqA20 VAL 158 H -0.20 0.83 0.38 -0.55 8.24 8.71 2rlqA20 VAL 158 HA -0.05 0.13 0.47 -0.75 4.13 3.92 2rlqA20 VAL 158 HB -0.05 0.01 0.03 -0.04 2.12 2.07 2rlqA20 VAL 158 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.63 2rlqA20 VAL 158 HG23 -0.11 0.05 -0.10 -0.04 0.95 0.75 2rlqA20 SER 159 H -0.19 0.14 0.06 -0.55 8.46 7.93 2rlqA20 SER 159 HA -0.05 0.13 0.51 -0.75 4.49 4.32 2rlqA20 SER 159 HB2 -0.15 0.00 0.14 -0.04 3.95 3.91 2rlqA20 SER 159 HB3 -0.04 0.06 0.23 -0.04 3.93 4.15 2rlqA20 SER 160 H -0.07 -0.02 -0.81 -0.55 8.46 7.02 2rlqA20 SER 160 HA -0.01 0.03 0.23 -0.75 4.49 3.98 2rlqA20 SER 160 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2rlqA20 SER 160 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.86 2rlqA20 ALA 161 H 0.02 0.12 0.09 -0.55 8.40 8.09 2rlqA20 ALA 161 HA 0.12 0.11 0.82 -0.75 4.34 4.64 2rlqA20 ALA 161 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2rlqA20 MET 162 H -0.13 0.18 0.08 -0.55 8.47 8.05 2rlqA20 MET 162 HA -0.06 0.08 0.39 -0.75 4.52 4.17 2rlqA20 MET 162 HB2 -0.24 -0.01 0.23 -0.04 2.15 2.09 2rlqA20 MET 162 HB3 -0.12 -0.03 0.07 -0.04 2.03 1.90 2rlqA20 MET 162 HG2 -0.09 0.01 0.02 -0.04 2.63 2.53 2rlqA20 MET 162 HG3 -0.18 0.09 0.06 -0.04 2.56 2.49 2rlqA20 MET 162 HE3 -0.61 0.03 -0.08 -0.04 2.10 1.40 2rlqA20 GLU 163 H -0.13 0.34 0.18 -0.55 8.60 8.44 2rlqA20 GLU 163 HA -0.03 0.25 0.75 -0.75 4.29 4.50 2rlqA20 GLU 163 HB2 -0.07 -0.08 0.09 -0.04 2.09 1.99 2rlqA20 GLU 163 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.94 2rlqA20 GLU 163 HG2 -0.05 0.00 -0.42 -0.04 2.34 1.83 2rlqA20 GLU 163 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.20 2rlqA20 PRO 164 HA 0.00 0.13 0.35 -0.51 4.44 4.42 2rlqA20 PRO 164 HB2 0.00 0.04 -0.01 -0.04 2.28 2.28 2rlqA20 PRO 164 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2rlqA20 PRO 164 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2rlqA20 PRO 164 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2rlqA20 PRO 164 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2rlqA20 PRO 164 HD3 -0.01 0.20 0.13 -0.04 3.65 3.93 2rlqA20 ASP 165 H -0.02 0.00 -0.36 -0.55 8.40 7.47 2rlqA20 ASP 165 HA -0.00 0.19 0.71 -0.75 4.63 4.77 2rlqA20 ASP 165 HB2 -0.00 0.02 0.04 -0.04 2.71 2.72 2rlqA20 ASP 165 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 2rlqA20 ARG 166 H -0.06 -0.01 -0.26 -0.55 8.46 7.58 2rlqA20 ARG 166 HA -0.05 0.05 0.59 -0.75 4.34 4.18 2rlqA20 ARG 166 HB2 -0.15 -0.10 0.22 -0.04 1.90 1.84 2rlqA20 ARG 166 HB3 -0.20 0.11 0.05 -0.04 1.80 1.72 2rlqA20 ARG 166 HG2 -0.05 -0.13 -0.03 -0.04 1.67 1.41 2rlqA20 ARG 166 HG3 -0.07 0.01 0.00 -0.04 1.67 1.57 2rlqA20 ARG 166 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2rlqA20 ARG 166 HD3 -0.04 0.06 0.01 -0.04 3.22 3.21 2rlqA20 GLU 167 H -0.00 0.11 0.20 -0.55 8.60 8.36 2rlqA20 GLU 167 HA -0.03 0.11 0.53 -0.75 4.29 4.15 2rlqA20 GLU 167 HB2 0.16 -0.01 -0.11 -0.04 2.09 2.10 2rlqA20 GLU 167 HB3 0.06 0.11 0.06 -0.04 1.99 2.18 2rlqA20 GLU 167 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 2rlqA20 GLU 167 HG3 0.03 0.08 -0.04 -0.04 2.34 2.38 2rlqA20 TYR 168 H 0.20 0.41 0.16 -0.55 8.29 8.51 2rlqA20 TYR 168 HA -0.14 0.14 0.78 -0.75 4.56 4.59 2rlqA20 TYR 168 HB2 0.06 0.06 0.01 -0.04 3.06 3.15 2rlqA20 TYR 168 HB3 0.17 -0.02 -0.03 -0.04 2.98 3.06 2rlqA20 TYR 168 HD2 0.20 0.02 -0.08 -0.04 7.15 7.24 2rlqA20 TYR 168 HE2 0.04 0.01 0.02 -0.04 6.85 6.89 2rlqA20 HIS 169 H 0.04 0.14 0.18 -0.55 8.41 8.23 2rlqA20 HIS 169 HA -0.07 0.31 0.99 -0.75 4.63 5.12 2rlqA20 HIS 169 HB2 -0.01 -0.02 0.05 -0.04 3.26 3.25 2rlqA20 HIS 169 HB3 -0.05 0.03 0.07 -0.04 3.20 3.20 2rlqA20 HIS 169 HD2 -0.06 0.10 -0.73 -0.04 6.97 6.24 2rlqA20 HIS 169 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.62 2rlqA20 PHE 170 H 0.10 0.61 0.21 -0.55 8.34 8.71 2rlqA20 PHE 170 HA -0.04 0.00 0.36 -0.75 4.62 4.20 2rlqA20 PHE 170 HB2 -0.12 0.06 0.14 -0.04 3.15 3.18 2rlqA20 PHE 170 HB3 -0.14 0.02 0.20 -0.04 3.06 3.09 2rlqA20 PHE 170 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.02 2rlqA20 PHE 170 HE2 0.02 -0.08 -0.03 -0.04 7.38 7.25 2rlqA20 PHE 170 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2rlqA20 GLY 171 H -0.36 0.31 0.23 -0.55 8.43 8.06 2rlqA20 GLY 171 HA2 -0.35 -0.03 0.40 -0.51 4.01 3.51 2rlqA20 GLY 171 HA3 -0.21 0.18 0.80 -0.51 4.01 4.27 2rlqA20 GLN 172 H 0.02 0.55 -0.12 -0.55 8.47 8.37 2rlqA20 GLN 172 HA -0.01 0.06 0.43 -0.75 4.36 4.09 2rlqA20 GLN 172 HB2 0.08 0.04 0.12 -0.04 2.15 2.36 2rlqA20 GLN 172 HB3 0.18 0.02 0.12 -0.04 2.02 2.31 2rlqA20 GLN 172 HG2 0.35 -0.02 0.01 -0.04 2.40 2.70 2rlqA20 GLN 172 HG3 0.23 -0.03 -0.26 -0.04 2.39 2.29 2rlqA20 GLN 172 HE21 0.05 -0.01 0.04 -0.04 6.97 7.00 2rlqA20 GLN 172 HE22 0.02 0.01 0.05 -0.04 7.69 7.73 2rlqA20 ALA 173 H -0.11 0.23 0.22 -0.55 8.40 8.19 2rlqA20 ALA 173 HA -0.24 0.28 1.08 -0.75 4.34 4.70 2rlqA20 ALA 173 HB3 -0.70 -0.00 -0.03 -0.04 1.41 0.64 2rlqA20 VAL 174 H -0.35 0.76 0.24 -0.55 8.24 8.34 2rlqA20 VAL 174 HA -0.41 0.13 1.01 -0.75 4.13 4.11 2rlqA20 VAL 174 HB -1.20 0.00 0.15 -0.04 2.12 1.04 2rlqA20 VAL 174 HG13 -1.09 -0.01 -0.17 -0.04 0.97 -0.34 2rlqA20 VAL 174 HG23 -0.84 0.02 -0.09 -0.04 0.95 0.00 2rlqA20 ARG 175 H -0.35 0.19 0.18 -0.55 8.46 7.93 2rlqA20 ARG 175 HA -0.23 0.23 1.25 -0.75 4.34 4.83 2rlqA20 ARG 175 HB2 -0.13 -0.05 -0.07 -0.04 1.90 1.61 2rlqA20 ARG 175 HB3 -0.14 -0.03 0.09 -0.04 1.80 1.68 2rlqA20 ARG 175 HG2 -0.05 0.06 -0.03 -0.04 1.67 1.62 2rlqA20 ARG 175 HG3 -0.01 0.17 0.05 -0.04 1.67 1.83 2rlqA20 ARG 175 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2rlqA20 ARG 175 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.03 2rlqA20 PHE 176 H 0.09 0.92 0.45 -0.55 8.34 9.25 2rlqA20 PHE 176 HA -0.08 0.12 1.16 -0.75 4.62 5.06 2rlqA20 PHE 176 HB2 -0.08 0.04 -0.03 -0.04 3.15 3.04 2rlqA20 PHE 176 HB3 -0.08 -0.00 0.02 -0.04 3.06 2.96 2rlqA20 PHE 176 HD2 -0.13 0.07 -0.28 -0.04 7.28 6.90 2rlqA20 PHE 176 HE2 -0.25 -0.03 -0.24 -0.04 7.38 6.82 2rlqA20 PHE 176 HZ -0.40 -0.02 -0.17 -0.04 7.32 6.69 2rlqA20 VAL 177 H 0.12 0.69 0.37 -0.55 8.24 8.87 2rlqA20 VAL 177 HA 0.05 0.11 0.61 -0.75 4.13 4.15 2rlqA20 VAL 177 HB 0.02 0.05 -0.12 -0.04 2.12 2.02 2rlqA20 VAL 177 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2rlqA20 VAL 177 HG23 0.02 0.07 0.01 -0.04 0.95 1.02 2rlqA20 CYS 178 H 0.04 0.19 0.12 -0.55 8.50 8.30 2rlqA20 CYS 178 HA 0.01 0.09 0.91 -0.75 4.58 4.83 2rlqA20 CYS 178 HB2 0.06 0.14 -0.10 -0.04 2.97 3.03 2rlqA20 CYS 178 HB3 0.10 0.00 -0.14 -0.04 2.97 2.90 2rlqA20 ASN 179 H 0.03 0.62 0.32 -0.55 8.53 8.95 2rlqA20 ASN 179 HA 0.07 0.13 0.59 -0.75 4.76 4.80 2rlqA20 ASN 179 HB2 0.30 0.01 0.07 -0.04 2.88 3.22 2rlqA20 ASN 179 HB3 0.14 -0.09 0.11 -0.04 2.79 2.91 2rlqA20 ASN 179 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 2rlqA20 ASN 179 HD22 -0.05 0.03 -0.13 -0.04 7.74 7.55 2rlqA20 SER 180 H 0.08 0.13 0.15 -0.55 8.46 8.26 2rlqA20 SER 180 HA 0.03 0.11 0.23 -0.75 4.49 4.11 2rlqA20 SER 180 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 2rlqA20 SER 180 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 2rlqA20 GLY 181 H 0.04 -0.02 -0.43 -0.55 8.43 7.47 2rlqA20 GLY 181 HA2 -0.10 0.22 0.79 -0.51 4.01 4.41 2rlqA20 GLY 181 HA3 -0.22 -0.06 0.28 -0.51 4.01 3.51 2rlqA20 TYR 182 H 0.11 0.73 -0.13 -0.55 8.29 8.46 2rlqA20 TYR 182 HA -0.01 0.22 0.99 -0.75 4.56 5.00 2rlqA20 TYR 182 HB2 -0.01 0.01 0.01 -0.04 3.06 3.03 2rlqA20 TYR 182 HB3 -0.02 -0.10 -0.12 -0.04 2.98 2.70 2rlqA20 TYR 182 HD2 -0.01 -0.19 -0.14 -0.04 7.15 6.77 2rlqA20 TYR 182 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2rlqA20 LYS 183 H 0.12 0.70 0.18 -0.55 8.42 8.87 2rlqA20 LYS 183 HA 0.04 0.20 0.99 -0.75 4.32 4.79 2rlqA20 LYS 183 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2rlqA20 LYS 183 HB3 0.01 -0.00 -0.05 -0.04 1.79 1.70 2rlqA20 LYS 183 HG2 0.02 0.03 -0.05 -0.04 1.46 1.41 2rlqA20 LYS 183 HG3 0.01 0.07 -0.68 -0.04 1.46 0.82 2rlqA20 LYS 183 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2rlqA20 LYS 183 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 2rlqA20 LYS 183 HE2 -0.01 0.15 -0.07 -0.04 2.99 3.02 2rlqA20 LYS 183 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2rlqA20 ILE 184 H 0.01 0.16 0.11 -0.55 8.25 7.98 2rlqA20 ILE 184 HA -0.03 0.22 1.13 -0.75 4.18 4.74 2rlqA20 ILE 184 HB -0.01 -0.06 -0.08 -0.04 1.89 1.69 2rlqA20 ILE 184 HG12 -0.10 0.08 -0.36 -0.04 1.49 1.07 2rlqA20 ILE 184 HG13 -0.13 -0.01 -0.15 -0.04 1.21 0.88 2rlqA20 ILE 184 HG23 -0.01 0.06 -0.19 -0.04 0.93 0.76 2rlqA20 ILE 184 HD13 -0.14 -0.02 -0.24 -0.04 0.88 0.44 2rlqA20 GLU 185 H -0.06 0.68 0.38 -0.55 8.60 9.05 2rlqA20 GLU 185 HA -0.02 0.15 0.65 -0.75 4.29 4.31 2rlqA20 GLU 185 HB2 -0.03 0.01 0.03 -0.04 2.09 2.06 2rlqA20 GLU 185 HB3 -0.06 -0.20 0.20 -0.04 1.99 1.89 2rlqA20 GLU 185 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2rlqA20 GLU 185 HG3 -0.03 0.01 -0.12 -0.04 2.34 2.16 2rlqA20 GLY 186 H -0.09 -0.19 0.15 -0.55 8.43 7.75 2rlqA20 GLY 186 HA2 -0.05 0.16 0.64 -0.51 4.01 4.25 2rlqA20 GLY 186 HA3 -0.09 0.00 0.36 -0.51 4.01 3.77 2rlqA20 ASP 187 H -0.04 0.08 0.10 -0.55 8.40 8.00 2rlqA20 ASP 187 HA -0.00 0.22 0.65 -0.75 4.63 4.74 2rlqA20 ASP 187 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2rlqA20 ASP 187 HB3 0.03 0.19 0.09 -0.04 2.70 2.97 2rlqA20 GLU 188 H 0.03 0.13 0.15 -0.55 8.60 8.37 2rlqA20 GLU 188 HA 0.06 0.12 0.31 -0.75 4.29 4.02 2rlqA20 GLU 188 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 2rlqA20 GLU 188 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 2rlqA20 GLU 188 HG2 0.03 -0.05 0.08 -0.04 2.34 2.36 2rlqA20 GLU 188 HG3 0.03 -0.01 -0.17 -0.04 2.34 2.15 2rlqA20 GLU 189 H 0.07 0.07 -0.20 -0.55 8.60 7.99 2rlqA20 GLU 189 HA 0.07 0.28 0.88 -0.75 4.29 4.76 2rlqA20 GLU 189 HB2 -0.06 -0.01 -0.15 -0.04 2.09 1.82 2rlqA20 GLU 189 HB3 -0.02 0.03 -0.18 -0.04 1.99 1.79 2rlqA20 GLU 189 HG2 0.05 0.02 -0.14 -0.04 2.34 2.23 2rlqA20 GLU 189 HG3 0.08 -0.07 -0.11 -0.04 2.34 2.20 2rlqA20 MET 190 H -0.16 0.59 0.14 -0.55 8.47 8.49 2rlqA20 MET 190 HA 0.10 0.05 0.67 -0.75 4.52 4.59 2rlqA20 MET 190 HB2 0.01 -0.09 0.05 -0.04 2.15 2.08 2rlqA20 MET 190 HB3 -0.05 0.11 -0.10 -0.04 2.03 1.95 2rlqA20 MET 190 HG2 -0.38 0.17 0.02 -0.04 2.63 2.41 2rlqA20 MET 190 HG3 -1.36 -0.11 0.06 -0.04 2.56 1.11 2rlqA20 MET 190 HE3 -0.11 -0.02 -0.33 -0.04 2.10 1.59 2rlqA20 HIS 191 H 0.30 0.11 0.15 -0.55 8.41 8.42 2rlqA20 HIS 191 HA 0.24 0.33 0.99 -0.75 4.63 5.44 2rlqA20 HIS 191 HB2 0.09 -0.07 0.06 -0.04 3.26 3.30 2rlqA20 HIS 191 HB3 0.06 0.08 -0.16 -0.04 3.20 3.15 2rlqA20 HIS 191 HD2 -0.07 0.06 -0.11 -0.04 6.97 6.80 2rlqA20 HIS 191 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 2rlqA20 CYS 192 H 0.25 0.72 0.17 -0.55 8.50 9.09 2rlqA20 CYS 192 HA -0.13 0.13 0.71 -0.75 4.58 4.55 2rlqA20 CYS 192 HB2 -0.02 0.01 0.06 -0.04 2.97 2.98 2rlqA20 CYS 192 HB3 -0.04 0.01 -0.23 -0.04 2.97 2.67 2rlqA20 SER 193 H 0.09 0.72 0.30 -0.55 8.46 9.03 2rlqA20 SER 193 HA 0.18 0.13 0.59 -0.75 4.49 4.63 2rlqA20 SER 193 HB2 0.16 0.02 0.02 -0.04 3.95 4.11 2rlqA20 SER 193 HB3 0.14 -0.04 0.07 -0.04 3.93 4.06 2rlqA20 ASP 194 H 0.24 0.18 0.13 -0.55 8.40 8.41 2rlqA20 ASP 194 HA 0.00 0.13 0.31 -0.75 4.63 4.31 2rlqA20 ASP 194 HB2 -0.19 0.30 0.15 -0.04 2.71 2.93 2rlqA20 ASP 194 HB3 0.08 -0.06 0.07 -0.04 2.70 2.74 2rlqA20 ASP 195 H 0.12 -0.07 -0.76 -0.55 8.40 7.14 2rlqA20 ASP 195 HA 0.07 0.19 0.65 -0.75 4.63 4.79 2rlqA20 ASP 195 HB2 0.31 -0.07 -0.07 -0.04 2.71 2.83 2rlqA20 ASP 195 HB3 0.42 0.05 -0.01 -0.04 2.70 3.13 2rlqA20 GLY 196 H -0.00 0.46 -0.16 -0.55 8.43 8.19 2rlqA20 GLY 196 HA2 -0.19 -0.02 0.06 -0.51 4.01 3.36 2rlqA20 GLY 196 HA3 -0.30 0.17 0.72 -0.51 4.01 4.09 2rlqA20 PHE 197 H 0.04 0.04 -0.02 -0.55 8.34 7.85 2rlqA20 PHE 197 HA -0.15 0.19 0.83 -0.75 4.62 4.73 2rlqA20 PHE 197 HB2 0.02 -0.08 -0.13 -0.04 3.15 2.92 2rlqA20 PHE 197 HB3 0.05 0.07 0.04 -0.04 3.06 3.17 2rlqA20 PHE 197 HD2 0.01 -0.09 -0.13 -0.04 7.28 7.03 2rlqA20 PHE 197 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 2rlqA20 PHE 197 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 2rlqA20 TRP 198 H 0.29 0.16 0.13 -0.55 7.97 8.00 2rlqA20 TRP 198 HA 0.10 0.21 0.71 -0.75 4.62 4.88 2rlqA20 TRP 198 HB2 0.10 0.07 0.13 -0.04 3.23 3.49 2rlqA20 TRP 198 HB3 0.07 -0.07 0.07 -0.04 3.23 3.26 2rlqA20 TRP 198 HD1 0.07 -0.02 -0.02 -0.04 7.22 7.21 2rlqA20 TRP 198 HE1 -0.00 0.55 -0.09 -0.04 10.20 10.62 2rlqA20 TRP 198 HE3 0.02 0.03 -0.67 -0.04 7.59 6.94 2rlqA20 TRP 198 HZ2 -0.46 0.05 -0.15 -0.04 7.44 6.83 2rlqA20 TRP 198 HZ3 -0.10 0.08 -0.26 -0.04 7.13 6.80 2rlqA20 TRP 198 HH2 -0.32 -0.03 -0.19 -0.04 7.19 6.61 2rlqA20 SER 199 H 0.42 0.58 0.32 -0.55 8.46 9.24 2rlqA20 SER 199 HA 0.16 0.06 0.45 -0.75 4.49 4.42 2rlqA20 SER 199 HB2 0.19 -0.16 0.17 -0.04 3.95 4.11 2rlqA20 SER 199 HB3 0.12 0.02 0.13 -0.04 3.93 4.16 2rlqA20 LYS 200 H 0.25 0.06 -0.31 -0.55 8.42 7.87 2rlqA20 LYS 200 HA 0.07 0.16 0.89 -0.75 4.32 4.69 2rlqA20 LYS 200 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 2rlqA20 LYS 200 HB3 0.00 0.11 0.06 -0.04 1.79 1.92 2rlqA20 LYS 200 HG2 0.07 -0.11 -0.29 -0.04 1.46 1.10 2rlqA20 LYS 200 HG3 0.04 0.05 0.05 -0.04 1.46 1.55 2rlqA20 LYS 200 HD2 0.04 0.15 0.14 -0.04 1.69 1.98 2rlqA20 LYS 200 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2rlqA20 LYS 200 HE2 -0.01 -0.23 0.11 -0.04 2.99 2.82 2rlqA20 LYS 200 HE3 -0.01 0.02 0.11 -0.04 2.99 3.08 2rlqA20 GLU 201 H 0.02 0.09 0.10 -0.55 8.60 8.27 2rlqA20 GLU 201 HA 0.06 0.13 0.65 -0.75 4.29 4.38 2rlqA20 GLU 201 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 2rlqA20 GLU 201 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2rlqA20 GLU 201 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.30 2rlqA20 GLU 201 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2rlqA20 LYS 202 H -0.01 0.10 0.08 -0.55 8.42 8.03 2rlqA20 LYS 202 HA -0.18 0.10 0.38 -0.75 4.32 3.87 2rlqA20 LYS 202 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 2rlqA20 LYS 202 HB3 -0.05 -0.04 0.12 -0.04 1.79 1.79 2rlqA20 LYS 202 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.27 2rlqA20 LYS 202 HG3 -0.16 0.13 -0.33 -0.04 1.46 1.06 2rlqA20 LYS 202 HD2 -0.13 0.03 -0.03 -0.04 1.69 1.52 2rlqA20 LYS 202 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.51 2rlqA20 LYS 202 HE2 -0.22 0.26 -0.14 -0.04 2.99 2.85 2rlqA20 LYS 202 HE3 -0.05 -0.13 -0.31 -0.04 2.99 2.45 2rlqA20 PRO 203 HA -0.19 0.07 0.63 -0.51 4.44 4.45 2rlqA20 PRO 203 HB2 -0.33 -0.03 -0.07 -0.04 2.28 1.82 2rlqA20 PRO 203 HB3 -0.25 0.00 0.06 -0.04 2.02 1.79 2rlqA20 PRO 203 HG2 -1.37 -0.05 -0.12 -0.04 2.03 0.46 2rlqA20 PRO 203 HG3 -0.85 0.14 -0.10 -0.04 2.03 1.18 2rlqA20 PRO 203 HD2 -0.82 0.01 0.10 -0.04 3.68 2.94 2rlqA20 PRO 203 HD3 -0.43 0.28 0.16 -0.04 3.65 3.61 2rlqA20 LYS 204 H -0.15 -0.00 0.25 -0.55 8.42 7.97 2rlqA20 LYS 204 HA -0.15 0.13 0.91 -0.75 4.32 4.46 2rlqA20 LYS 204 HB2 -0.09 0.11 -0.11 -0.04 1.87 1.74 2rlqA20 LYS 204 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.71 2rlqA20 LYS 204 HG2 -0.05 0.04 -0.30 -0.04 1.46 1.11 2rlqA20 LYS 204 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.32 2rlqA20 LYS 204 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.59 2rlqA20 LYS 204 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 2rlqA20 LYS 204 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.83 2rlqA20 LYS 204 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2rlqA20 CYS 205 H -0.11 0.06 0.11 -0.55 8.50 8.02 2rlqA20 CYS 205 HA -0.02 0.46 0.98 -0.75 4.58 5.25 2rlqA20 CYS 205 HB2 -0.16 -0.28 -0.09 -0.04 2.97 2.39 2rlqA20 CYS 205 HB3 -0.04 0.10 -0.16 -0.04 2.97 2.83 2rlqA20 VAL 206 H 0.06 0.88 0.19 -0.55 8.24 8.82 2rlqA20 VAL 206 HA 0.14 0.24 0.76 -0.75 4.13 4.52 2rlqA20 VAL 206 HB 0.05 0.04 0.04 -0.04 2.12 2.21 2rlqA20 VAL 206 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 2rlqA20 VAL 206 HG23 0.02 0.02 -0.04 -0.04 0.95 0.90