============================================================================= 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 20.482 2.465 -8.571 -99.200 -91.000 PHE 10 1.000 6.012 -2.768 -7.117 -99.200 -91.000 PHE 13 1.000 17.556 3.551 -4.080 -99.200 -91.000 PHE 21 1.000 23.342 4.486 -5.742 -99.200 -91.000 TYR 23 0.840 32.736 -0.997 -0.366 -99.200 -91.000 TYR 29 0.840 15.309 -0.264 -1.998 -99.200 -91.000 TYR 35 0.840 2.418 0.077 -4.979 -99.200 -91.000 TYR 43 0.840 18.470 -2.380 7.039 -99.200 -91.000 TRP 51 1.040 24.086 -1.908 -2.841 -99.200 -91.000 TRP6 51 1.020 23.718 -0.107 -1.386 -99.200 -91.000 TYR 85 0.840 -12.641 -4.831 -3.389 -99.200 -91.000 HIS 86 0.900 -4.609 -4.225 -6.384 -99.200 -91.000 PHE 87 1.000 -3.893 4.911 -1.832 -99.200 -91.000 PHE 93 1.000 -20.727 -0.804 -0.057 -99.200 -91.000 TYR 99 0.840 -34.912 -2.055 1.530 -99.200 -91.000 HIS 108 0.900 -9.700 6.501 -1.853 -99.200 -91.000 PHE 114 1.000 -8.026 3.819 6.879 -99.200 -91.000 TRP 115 1.040 -12.696 -1.272 2.304 -99.200 -91.000 TRP6 115 1.020 -12.294 -0.762 0.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlqA28 PRO 84 HA -0.02 -0.01 0.17 -0.51 4.44 4.06 2rlqA28 PRO 84 HB2 -0.34 0.03 -0.11 -0.04 2.28 1.82 2rlqA28 PRO 84 HB3 0.04 -0.01 0.04 -0.04 2.02 2.04 2rlqA28 PRO 84 HG2 -0.35 -0.00 0.05 -0.04 2.03 1.69 2rlqA28 PRO 84 HG3 -0.00 -0.05 0.04 -0.04 2.03 1.97 2rlqA28 PRO 84 HD2 0.00 0.05 -0.15 -0.04 3.68 3.55 2rlqA28 PRO 84 HD3 0.02 -0.00 -0.00 -0.04 3.65 3.63 2rlqA28 CYS 85 H -0.17 0.52 0.18 -0.55 8.50 8.47 2rlqA28 CYS 85 HA -0.34 0.13 0.64 -0.75 4.58 4.25 2rlqA28 CYS 85 HB2 -0.30 0.06 -0.05 -0.04 2.97 2.63 2rlqA28 CYS 85 HB3 -1.48 -0.11 -0.06 -0.04 2.97 1.28 2rlqA28 GLY 86 H 0.16 0.19 -0.01 -0.55 8.43 8.23 2rlqA28 GLY 86 HA2 0.07 0.01 0.26 -0.51 4.01 3.84 2rlqA28 GLY 86 HA3 0.10 0.23 0.51 -0.51 4.01 4.34 2rlqA28 HIS 87 H 0.27 0.48 0.03 -0.55 8.41 8.65 2rlqA28 HIS 87 HA -1.04 0.06 0.47 -0.75 4.63 3.36 2rlqA28 HIS 87 HB2 -0.48 0.19 -0.43 -0.04 3.26 2.50 2rlqA28 HIS 87 HB3 -0.25 -0.03 -0.06 -0.04 3.20 2.82 2rlqA28 HIS 87 HD2 -0.22 -0.07 -0.15 -0.04 6.97 6.48 2rlqA28 HIS 87 HE1 0.15 -0.02 -0.01 -0.04 7.75 7.82 2rlqA28 PRO 88 HA -1.34 0.08 0.30 -0.51 4.44 2.97 2rlqA28 PRO 88 HB2 -0.81 0.06 -0.02 -0.04 2.28 1.47 2rlqA28 PRO 88 HB3 -2.81 -0.04 0.03 -0.04 2.02 -0.84 2rlqA28 PRO 88 HG2 -1.45 0.21 -0.08 -0.04 2.03 0.68 2rlqA28 PRO 88 HG3 -1.41 -0.03 -0.02 -0.04 2.03 0.52 2rlqA28 PRO 88 HD2 -1.09 0.16 0.14 -0.04 3.68 2.85 2rlqA28 PRO 88 HD3 -0.71 0.06 0.06 -0.04 3.65 3.01 2rlqA28 GLY 89 H -0.13 0.02 -0.63 -0.55 8.43 7.14 2rlqA28 GLY 89 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 2rlqA28 GLY 89 HA3 -0.09 0.23 0.83 -0.51 4.01 4.47 2rlqA28 ASP 90 H 0.04 0.34 0.18 -0.55 8.40 8.40 2rlqA28 ASP 90 HA 0.37 0.17 0.70 -0.75 4.63 5.10 2rlqA28 ASP 90 HB2 0.08 -0.04 -0.35 -0.04 2.71 2.35 2rlqA28 ASP 90 HB3 0.04 0.01 -0.13 -0.04 2.70 2.58 2rlqA28 THR 91 H 0.17 0.26 0.06 -0.55 8.28 8.22 2rlqA28 THR 91 HA -0.03 0.26 0.88 -0.75 4.39 4.74 2rlqA28 THR 91 HB 0.15 0.13 -0.28 -0.04 4.32 4.29 2rlqA28 THR 91 HG23 0.28 -0.02 -0.32 -0.04 1.22 1.12 2rlqA28 PRO 92 HA -0.21 0.16 0.61 -0.51 4.44 4.49 2rlqA28 PRO 92 HB2 -0.51 0.04 0.05 -0.04 2.28 1.83 2rlqA28 PRO 92 HB3 -0.30 0.03 0.10 -0.04 2.02 1.81 2rlqA28 PRO 92 HG2 -2.01 0.05 0.01 -0.04 2.03 0.04 2rlqA28 PRO 92 HG3 -0.56 0.06 0.05 -0.04 2.03 1.55 2rlqA28 PRO 92 HD2 -0.48 0.12 0.23 -0.04 3.68 3.51 2rlqA28 PRO 92 HD3 -0.26 0.17 0.10 -0.04 3.65 3.62 2rlqA28 PHE 93 H -0.42 0.09 -0.28 -0.55 8.34 7.17 2rlqA28 PHE 93 HA -0.57 0.17 0.55 -0.75 4.62 4.01 2rlqA28 PHE 93 HB2 -0.25 -0.00 -0.07 -0.04 3.15 2.79 2rlqA28 PHE 93 HB3 -0.95 0.00 0.04 -0.04 3.06 2.11 2rlqA28 PHE 93 HD2 -0.66 0.01 -0.03 -0.04 7.28 6.56 2rlqA28 PHE 93 HE2 -0.13 0.01 0.01 -0.04 7.38 7.23 2rlqA28 PHE 93 HZ -0.10 -0.00 0.01 -0.04 7.32 7.19 2rlqA28 GLY 94 H -0.03 0.27 -0.62 -0.55 8.43 7.51 2rlqA28 GLY 94 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 2rlqA28 GLY 94 HA3 0.10 0.05 0.55 -0.51 4.01 4.19 2rlqA28 THR 95 H 0.08 0.71 0.24 -0.55 8.28 8.76 2rlqA28 THR 95 HA 0.02 0.09 0.59 -0.75 4.39 4.33 2rlqA28 THR 95 HB -0.06 0.11 -0.19 -0.04 4.32 4.13 2rlqA28 THR 95 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.99 2rlqA28 PHE 96 H -0.45 0.27 0.23 -0.55 8.34 7.84 2rlqA28 PHE 96 HA -0.21 0.10 0.75 -0.75 4.62 4.51 2rlqA28 PHE 96 HB2 -0.78 0.05 -0.31 -0.04 3.15 2.06 2rlqA28 PHE 96 HB3 -1.53 0.02 -0.25 -0.04 3.06 1.25 2rlqA28 PHE 96 HD2 -0.34 0.01 -0.32 -0.04 7.28 6.60 2rlqA28 PHE 96 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2rlqA28 PHE 96 HZ -0.48 -0.03 -0.03 -0.04 7.32 6.73 2rlqA28 THR 97 H 0.05 0.90 0.30 -0.55 8.28 8.98 2rlqA28 THR 97 HA -0.10 0.16 0.87 -0.75 4.39 4.57 2rlqA28 THR 97 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 2rlqA28 THR 97 HG23 -0.03 -0.00 0.03 -0.04 1.22 1.18 2rlqA28 LEU 98 H -0.01 0.22 0.15 -0.55 8.37 8.18 2rlqA28 LEU 98 HA 0.12 0.41 1.18 -0.75 4.35 5.31 2rlqA28 LEU 98 HB2 -0.04 -0.02 -0.01 -0.04 1.64 1.53 2rlqA28 LEU 98 HB3 0.05 -0.05 -0.10 -0.04 1.64 1.50 2rlqA28 LEU 98 HG 0.20 -0.03 -0.49 -0.04 1.64 1.28 2rlqA28 LEU 98 HD13 -0.39 -0.01 -0.32 -0.04 0.93 0.17 2rlqA28 LEU 98 HD23 0.28 0.06 -0.21 -0.04 0.89 0.98 2rlqA28 THR 99 H 0.10 0.83 0.40 -0.55 8.28 9.07 2rlqA28 THR 99 HA 0.02 0.18 0.88 -0.75 4.39 4.71 2rlqA28 THR 99 HB 0.02 0.04 0.05 -0.04 4.32 4.39 2rlqA28 THR 99 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 2rlqA28 GLY 100 H 0.01 0.25 0.11 -0.55 8.43 8.26 2rlqA28 GLY 100 HA2 0.01 0.07 0.40 -0.51 4.01 3.99 2rlqA28 GLY 100 HA3 0.03 0.27 0.99 -0.51 4.01 4.78 2rlqA28 GLY 101 H 0.02 0.15 -0.28 -0.55 8.43 7.78 2rlqA28 GLY 101 HA2 -0.00 0.28 0.78 -0.51 4.01 4.56 2rlqA28 GLY 101 HA3 -0.00 0.01 0.18 -0.51 4.01 3.69 2rlqA28 ASN 102 H -0.00 -0.01 -0.26 -0.55 8.53 7.71 2rlqA28 ASN 102 HA -0.05 0.16 0.30 -0.75 4.76 4.42 2rlqA28 ASN 102 HB2 -0.04 0.17 -0.07 -0.04 2.88 2.90 2rlqA28 ASN 102 HB3 -0.06 -0.02 0.23 -0.04 2.79 2.90 2rlqA28 ASN 102 HD21 -0.02 0.03 -0.33 -0.04 7.03 6.67 2rlqA28 ASN 102 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.61 2rlqA28 VAL 103 H -0.07 0.02 -0.39 -0.55 8.24 7.25 2rlqA28 VAL 103 HA -0.47 0.22 0.70 -0.75 4.13 3.82 2rlqA28 VAL 103 HB -0.11 -0.12 0.06 -0.04 2.12 1.91 2rlqA28 VAL 103 HG13 -0.09 0.05 -0.19 -0.04 0.97 0.70 2rlqA28 VAL 103 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 2rlqA28 PHE 104 H -0.16 0.23 0.01 -0.55 8.34 7.88 2rlqA28 PHE 104 HA 0.36 0.21 0.58 -0.75 4.62 5.02 2rlqA28 PHE 104 HB2 0.15 0.02 0.08 -0.04 3.15 3.35 2rlqA28 PHE 104 HB3 0.44 -0.09 -0.16 -0.04 3.06 3.21 2rlqA28 PHE 104 HD2 0.23 -0.00 -0.06 -0.04 7.28 7.41 2rlqA28 PHE 104 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 2rlqA28 PHE 104 HZ -0.11 0.02 -0.02 -0.04 7.32 7.17 2rlqA28 GLU 105 H 0.01 0.12 -0.78 -0.55 8.60 7.40 2rlqA28 GLU 105 HA -0.09 0.13 0.53 -0.75 4.29 4.11 2rlqA28 GLU 105 HB2 0.02 -0.03 0.13 -0.04 2.09 2.16 2rlqA28 GLU 105 HB3 0.00 0.01 -0.01 -0.04 1.99 1.94 2rlqA28 GLU 105 HG2 -0.01 -0.09 -0.20 -0.04 2.34 2.00 2rlqA28 GLU 105 HG3 -0.01 0.09 -0.42 -0.04 2.34 1.95 2rlqA28 TYR 106 H 0.06 0.12 0.11 -0.55 8.29 8.03 2rlqA28 TYR 106 HA -0.21 0.16 0.67 -0.75 4.56 4.43 2rlqA28 TYR 106 HB2 -0.06 -0.03 0.10 -0.04 3.06 3.02 2rlqA28 TYR 106 HB3 -0.08 0.04 -0.06 -0.04 2.98 2.84 2rlqA28 TYR 106 HD2 -0.09 -0.01 -0.18 -0.04 7.15 6.83 2rlqA28 TYR 106 HE2 -0.07 0.05 -0.06 -0.04 6.85 6.72 2rlqA28 GLY 107 H -0.01 0.69 0.29 -0.55 8.43 8.86 2rlqA28 GLY 107 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2rlqA28 GLY 107 HA3 0.03 0.10 0.54 -0.51 4.01 4.17 2rlqA28 VAL 108 H -0.07 0.18 -0.40 -0.55 8.24 7.40 2rlqA28 VAL 108 HA 0.07 0.24 0.75 -0.75 4.13 4.44 2rlqA28 VAL 108 HB 0.03 -0.09 -0.11 -0.04 2.12 1.92 2rlqA28 VAL 108 HG13 0.09 0.19 -0.03 -0.04 0.97 1.17 2rlqA28 VAL 108 HG23 0.13 0.00 -0.12 -0.04 0.95 0.93 2rlqA28 LYS 109 H 0.15 0.59 0.42 -0.55 8.42 9.02 2rlqA28 LYS 109 HA 0.41 0.35 1.22 -0.75 4.32 5.54 2rlqA28 LYS 109 HB2 0.11 -0.06 0.19 -0.04 1.87 2.06 2rlqA28 LYS 109 HB3 0.22 -0.01 -0.07 -0.04 1.79 1.89 2rlqA28 LYS 109 HG2 0.20 -0.03 -0.12 -0.04 1.46 1.46 2rlqA28 LYS 109 HG3 0.11 0.08 -0.20 -0.04 1.46 1.41 2rlqA28 LYS 109 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.58 2rlqA28 LYS 109 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2rlqA28 LYS 109 HE2 -0.21 -0.02 -0.09 -0.04 2.99 2.63 2rlqA28 LYS 109 HE3 -0.47 -0.01 -0.11 -0.04 2.99 2.35 2rlqA28 ALA 110 H 0.43 0.91 0.32 -0.55 8.40 9.51 2rlqA28 ALA 110 HA 0.06 0.27 0.98 -0.75 4.34 4.90 2rlqA28 ALA 110 HB3 -0.65 0.00 0.11 -0.04 1.41 0.83 2rlqA28 VAL 111 H 0.11 0.56 0.15 -0.55 8.24 8.51 2rlqA28 VAL 111 HA 0.27 0.12 0.96 -0.75 4.13 4.73 2rlqA28 VAL 111 HB 0.12 0.10 -0.02 -0.04 2.12 2.28 2rlqA28 VAL 111 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.87 2rlqA28 VAL 111 HG23 0.07 0.01 0.01 -0.04 0.95 0.99 2rlqA28 TYR 112 H 0.39 0.75 0.49 -0.55 8.29 9.37 2rlqA28 TYR 112 HA 0.17 -0.02 0.82 -0.75 4.56 4.78 2rlqA28 TYR 112 HB2 0.03 0.15 0.13 -0.04 3.06 3.33 2rlqA28 TYR 112 HB3 0.06 -0.03 -0.09 -0.04 2.98 2.88 2rlqA28 TYR 112 HD2 0.01 0.08 -0.12 -0.04 7.15 7.08 2rlqA28 TYR 112 HE2 -0.25 -0.07 -0.29 -0.04 6.85 6.20 2rlqA28 THR 113 H 0.14 0.79 0.26 -0.55 8.28 8.92 2rlqA28 THR 113 HA 0.10 0.08 0.79 -0.75 4.39 4.61 2rlqA28 THR 113 HB 0.05 0.03 -0.19 -0.04 4.32 4.18 2rlqA28 THR 113 HG23 0.01 -0.04 -0.17 -0.04 1.22 0.98 2rlqA28 CYS 114 H 0.09 0.10 0.02 -0.55 8.50 8.15 2rlqA28 CYS 114 HA 0.12 -0.01 0.48 -0.75 4.58 4.42 2rlqA28 CYS 114 HB2 0.08 0.01 -0.17 -0.04 2.97 2.84 2rlqA28 CYS 114 HB3 0.17 0.06 -0.24 -0.04 2.97 2.92 2rlqA28 ASN 115 H 0.18 0.67 0.41 -0.55 8.53 9.24 2rlqA28 ASN 115 HA 0.06 0.10 0.52 -0.75 4.76 4.68 2rlqA28 ASN 115 HB2 0.29 0.27 -0.01 -0.04 2.88 3.39 2rlqA28 ASN 115 HB3 0.15 -0.20 0.09 -0.04 2.79 2.79 2rlqA28 ASN 115 HD21 0.13 -0.03 -0.02 -0.04 7.03 7.07 2rlqA28 ASN 115 HD22 0.05 0.03 -0.04 -0.04 7.74 7.75 2rlqA28 GLU 116 H 0.01 0.10 0.14 -0.55 8.60 8.31 2rlqA28 GLU 116 HA -0.15 0.12 0.38 -0.75 4.29 3.89 2rlqA28 GLU 116 HB2 -0.04 0.01 0.15 -0.04 2.09 2.18 2rlqA28 GLU 116 HB3 -0.05 -0.05 0.18 -0.04 1.99 2.03 2rlqA28 GLU 116 HG2 -0.55 0.03 -0.17 -0.04 2.34 1.61 2rlqA28 GLU 116 HG3 -0.19 0.00 0.06 -0.04 2.34 2.17 2rlqA28 GLY 117 H -0.19 0.04 -0.09 -0.55 8.43 7.65 2rlqA28 GLY 117 HA2 -1.03 0.16 0.53 -0.51 4.01 3.16 2rlqA28 GLY 117 HA3 -0.39 0.01 0.35 -0.51 4.01 3.47 2rlqA28 TYR 118 H -0.14 0.51 -0.71 -0.55 8.29 7.39 2rlqA28 TYR 118 HA -0.07 0.04 0.97 -0.75 4.56 4.75 2rlqA28 TYR 118 HB2 0.03 -0.02 0.04 -0.04 3.06 3.06 2rlqA28 TYR 118 HB3 -0.01 0.00 -0.02 -0.04 2.98 2.91 2rlqA28 TYR 118 HD2 -0.04 -0.02 -0.30 -0.04 7.15 6.75 2rlqA28 TYR 118 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 2rlqA28 GLN 119 H 0.09 0.79 0.32 -0.55 8.47 9.11 2rlqA28 GLN 119 HA 0.04 0.13 0.67 -0.75 4.36 4.44 2rlqA28 GLN 119 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 2rlqA28 GLN 119 HB3 -0.02 0.15 -0.06 -0.04 2.02 2.05 2rlqA28 GLN 119 HG2 -0.02 0.02 -0.12 -0.04 2.40 2.24 2rlqA28 GLN 119 HG3 -0.02 -0.02 -0.26 -0.04 2.39 2.04 2rlqA28 GLN 119 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 2rlqA28 GLN 119 HE22 -0.01 -0.07 -0.18 -0.04 7.69 7.39 2rlqA28 LEU 120 H 0.03 0.15 0.16 -0.55 8.37 8.16 2rlqA28 LEU 120 HA 0.02 0.19 0.74 -0.75 4.35 4.55 2rlqA28 LEU 120 HB2 0.05 -0.08 0.13 -0.04 1.64 1.70 2rlqA28 LEU 120 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 2rlqA28 LEU 120 HG 0.07 -0.03 -0.04 -0.04 1.64 1.60 2rlqA28 LEU 120 HD13 0.00 0.08 -0.14 -0.04 0.93 0.83 2rlqA28 LEU 120 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.74 2rlqA28 LEU 121 H -0.02 0.91 0.45 -0.55 8.37 9.17 2rlqA28 LEU 121 HA -0.01 0.12 0.92 -0.75 4.35 4.63 2rlqA28 LEU 121 HB2 -0.03 -0.02 0.00 -0.04 1.64 1.55 2rlqA28 LEU 121 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 2rlqA28 LEU 121 HG -0.03 -0.02 -0.03 -0.04 1.64 1.52 2rlqA28 LEU 121 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.80 2rlqA28 LEU 121 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2rlqA28 GLY 122 H -0.01 0.16 0.14 -0.55 8.43 8.18 2rlqA28 GLY 122 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2rlqA28 GLY 122 HA3 -0.02 0.21 0.97 -0.51 4.01 4.66 2rlqA28 GLU 123 H -0.01 0.07 0.19 -0.55 8.60 8.31 2rlqA28 GLU 123 HA 0.03 0.20 0.65 -0.75 4.29 4.42 2rlqA28 GLU 123 HB2 0.01 -0.02 0.09 -0.04 2.09 2.14 2rlqA28 GLU 123 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 2rlqA28 GLU 123 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 2rlqA28 GLU 123 HG3 0.00 -0.07 0.05 -0.04 2.34 2.28 2rlqA28 ILE 124 H -0.02 -0.05 0.08 -0.55 8.25 7.71 2rlqA28 ILE 124 HA -0.03 0.08 0.67 -0.75 4.18 4.14 2rlqA28 ILE 124 HB -0.10 -0.00 0.18 -0.04 1.89 1.92 2rlqA28 ILE 124 HG12 -0.05 -0.11 0.07 -0.04 1.49 1.36 2rlqA28 ILE 124 HG13 -0.11 0.02 0.06 -0.04 1.21 1.14 2rlqA28 ILE 124 HG23 -0.34 -0.01 0.00 -0.04 0.93 0.55 2rlqA28 ILE 124 HD13 -0.11 0.02 -0.03 -0.04 0.88 0.72 2rlqA28 ASN 125 H 0.19 0.14 0.24 -0.55 8.53 8.55 2rlqA28 ASN 125 HA 0.05 0.19 0.80 -0.75 4.76 5.04 2rlqA28 ASN 125 HB2 0.13 0.10 0.14 -0.04 2.88 3.22 2rlqA28 ASN 125 HB3 0.11 0.06 -0.14 -0.04 2.79 2.77 2rlqA28 ASN 125 HD21 0.17 0.20 -0.01 -0.04 7.03 7.35 2rlqA28 ASN 125 HD22 0.14 -0.07 -0.10 -0.04 7.74 7.67 2rlqA28 TYR 126 H -0.14 0.09 0.17 -0.55 8.29 7.86 2rlqA28 TYR 126 HA 0.17 0.36 1.19 -0.75 4.56 5.54 2rlqA28 TYR 126 HB2 0.11 -0.02 -0.22 -0.04 3.06 2.88 2rlqA28 TYR 126 HB3 0.09 -0.01 -0.21 -0.04 2.98 2.80 2rlqA28 TYR 126 HD2 0.08 -0.06 -0.20 -0.04 7.15 6.93 2rlqA28 TYR 126 HE2 0.05 0.03 -0.05 -0.04 6.85 6.84 2rlqA28 ARG 127 H 0.24 0.46 0.23 -0.55 8.46 8.83 2rlqA28 ARG 127 HA -0.00 0.16 0.76 -0.75 4.34 4.51 2rlqA28 ARG 127 HB2 -0.03 -0.15 0.09 -0.04 1.90 1.78 2rlqA28 ARG 127 HB3 0.23 0.15 -0.04 -0.04 1.80 2.10 2rlqA28 ARG 127 HG2 -0.11 0.20 -0.15 -0.04 1.67 1.57 2rlqA28 ARG 127 HG3 -0.07 -0.08 -0.25 -0.04 1.67 1.23 2rlqA28 ARG 127 HD2 -0.26 -0.06 -0.46 -0.04 3.22 2.40 2rlqA28 ARG 127 HD3 -0.36 -0.11 -0.06 -0.04 3.22 2.65 2rlqA28 GLU 128 H 0.22 0.19 0.07 -0.55 8.60 8.54 2rlqA28 GLU 128 HA 0.35 0.25 0.97 -0.75 4.29 5.11 2rlqA28 GLU 128 HB2 0.36 -0.00 -0.06 -0.04 2.09 2.35 2rlqA28 GLU 128 HB3 0.19 -0.06 0.09 -0.04 1.99 2.17 2rlqA28 GLU 128 HG2 0.10 0.01 -0.38 -0.04 2.34 2.02 2rlqA28 GLU 128 HG3 0.14 0.08 -0.16 -0.04 2.34 2.36 2rlqA28 CYS 129 H -0.01 0.80 0.21 -0.55 8.50 8.96 2rlqA28 CYS 129 HA -0.32 0.17 0.67 -0.75 4.58 4.34 2rlqA28 CYS 129 HB2 -1.91 0.04 0.03 -0.04 2.97 1.08 2rlqA28 CYS 129 HB3 -0.57 -0.20 0.29 -0.04 2.97 2.45 2rlqA28 ASP 130 H -0.04 0.71 0.24 -0.55 8.40 8.75 2rlqA28 ASP 130 HA 0.05 0.16 0.79 -0.75 4.63 4.89 2rlqA28 ASP 130 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 2rlqA28 ASP 130 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 2rlqA28 THR 131 H 0.03 0.16 0.16 -0.55 8.28 8.08 2rlqA28 THR 131 HA 0.06 0.11 0.23 -0.75 4.39 4.03 2rlqA28 THR 131 HB -0.07 -0.01 0.12 -0.04 4.32 4.33 2rlqA28 THR 131 HG23 -0.01 0.00 0.00 -0.04 1.22 1.18 2rlqA28 ASP 132 H 0.04 -0.01 -0.31 -0.55 8.40 7.57 2rlqA28 ASP 132 HA 0.04 0.16 0.60 -0.75 4.63 4.67 2rlqA28 ASP 132 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 2rlqA28 ASP 132 HB3 0.03 -0.00 -0.03 -0.04 2.70 2.65 2rlqA28 GLY 133 H 0.02 0.27 -0.45 -0.55 8.43 7.73 2rlqA28 GLY 133 HA2 -0.28 0.05 0.25 -0.51 4.01 3.52 2rlqA28 GLY 133 HA3 -0.06 0.27 0.91 -0.51 4.01 4.62 2rlqA28 TRP 134 H -0.02 0.20 0.09 -0.55 7.97 7.70 2rlqA28 TRP 134 HA 0.00 0.00 0.24 -0.75 4.62 4.11 2rlqA28 TRP 134 HB2 -0.03 0.04 0.11 -0.04 3.23 3.31 2rlqA28 TRP 134 HB3 -0.02 0.10 -0.09 -0.04 3.23 3.18 2rlqA28 TRP 134 HD1 -0.05 0.15 -0.05 -0.04 7.22 7.22 2rlqA28 TRP 134 HE1 -0.08 -0.15 -0.62 -0.04 10.20 9.31 2rlqA28 TRP 134 HE3 0.03 -0.03 -0.56 -0.04 7.59 6.98 2rlqA28 TRP 134 HZ2 0.32 -0.08 -0.17 -0.04 7.44 7.47 2rlqA28 TRP 134 HZ3 0.06 -0.01 -0.14 -0.04 7.13 7.00 2rlqA28 TRP 134 HH2 0.11 -0.00 -0.20 -0.04 7.19 7.05 2rlqA28 THR 135 H 0.18 0.68 0.42 -0.55 8.28 9.02 2rlqA28 THR 135 HA 0.07 0.11 0.51 -0.75 4.39 4.33 2rlqA28 THR 135 HB 0.04 -0.10 0.21 -0.04 4.32 4.43 2rlqA28 THR 135 HG23 0.06 0.02 0.12 -0.04 1.22 1.38 2rlqA28 ASN 136 H 0.01 0.02 0.18 -0.55 8.53 8.20 2rlqA28 ASN 136 HA -0.05 -0.03 0.33 -0.75 4.76 4.26 2rlqA28 ASN 136 HB2 -0.12 0.32 0.21 -0.04 2.88 3.25 2rlqA28 ASN 136 HB3 -0.16 -0.08 0.24 -0.04 2.79 2.75 2rlqA28 ASN 136 HD21 -0.55 0.65 0.17 -0.04 7.03 7.25 2rlqA28 ASN 136 HD22 -0.61 -0.11 -0.05 -0.04 7.74 6.93 2rlqA28 ASP 137 H -0.12 0.17 0.17 -0.55 8.40 8.08 2rlqA28 ASP 137 HA -0.07 0.23 0.33 -0.75 4.63 4.36 2rlqA28 ASP 137 HB2 -0.06 -0.04 -0.10 -0.04 2.71 2.46 2rlqA28 ASP 137 HB3 -0.10 0.12 -0.04 -0.04 2.70 2.63 2rlqA28 ILE 138 H -0.15 0.10 0.10 -0.55 8.25 7.75 2rlqA28 ILE 138 HA -0.51 0.13 0.48 -0.75 4.18 3.52 2rlqA28 ILE 138 HB -0.17 -0.08 0.19 -0.04 1.89 1.79 2rlqA28 ILE 138 HG12 -0.25 0.18 0.08 -0.04 1.49 1.46 2rlqA28 ILE 138 HG13 -0.16 -0.06 0.13 -0.04 1.21 1.08 2rlqA28 ILE 138 HG23 -0.31 0.05 -0.12 -0.04 0.93 0.51 2rlqA28 ILE 138 HD13 -0.09 -0.02 0.10 -0.04 0.88 0.83 2rlqA28 PRO 139 HA -0.15 0.02 0.36 -0.51 4.44 4.15 2rlqA28 PRO 139 HB2 -0.09 0.04 -0.11 -0.04 2.28 2.07 2rlqA28 PRO 139 HB3 -0.12 0.17 -0.10 -0.04 2.02 1.94 2rlqA28 PRO 139 HG2 -0.41 -0.04 -0.12 -0.04 2.03 1.42 2rlqA28 PRO 139 HG3 -0.15 0.06 -0.34 -0.04 2.03 1.56 2rlqA28 PRO 139 HD2 -1.28 0.02 0.09 -0.04 3.68 2.47 2rlqA28 PRO 139 HD3 -0.43 0.30 0.06 -0.04 3.65 3.53 2rlqA28 ILE 140 H -0.08 0.29 0.22 -0.55 8.25 8.13 2rlqA28 ILE 140 HA -0.09 0.13 0.62 -0.75 4.18 4.08 2rlqA28 ILE 140 HB -0.06 0.22 0.23 -0.04 1.89 2.24 2rlqA28 ILE 140 HG12 -0.07 -0.02 0.04 -0.04 1.49 1.40 2rlqA28 ILE 140 HG13 -0.06 -0.05 0.01 -0.04 1.21 1.07 2rlqA28 ILE 140 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2rlqA28 ILE 140 HD13 -0.07 0.03 -0.10 -0.04 0.88 0.70 2rlqA28 CYS 141 H -0.10 0.23 0.16 -0.55 8.50 8.25 2rlqA28 CYS 141 HA -0.03 0.29 1.12 -0.75 4.58 5.21 2rlqA28 CYS 141 HB2 0.05 0.02 -0.13 -0.04 2.97 2.86 2rlqA28 CYS 141 HB3 -0.07 -0.06 0.12 -0.04 2.97 2.92 2rlqA28 GLU 142 H -0.03 0.70 0.29 -0.55 8.60 9.01 2rlqA28 GLU 142 HA -0.15 0.12 0.86 -0.75 4.29 4.37 2rlqA28 GLU 142 HB2 -0.06 -0.05 -0.04 -0.04 2.09 1.90 2rlqA28 GLU 142 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.96 2rlqA28 GLU 142 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2rlqA28 GLU 142 HG3 -0.02 0.25 -0.05 -0.04 2.34 2.48 2rlqA28 VAL 143 H -0.03 0.11 0.17 -0.55 8.24 7.94 2rlqA28 VAL 143 HA 0.01 0.14 0.76 -0.75 4.13 4.28 2rlqA28 VAL 143 HB -0.03 -0.02 0.01 -0.04 2.12 2.04 2rlqA28 VAL 143 HG13 -0.32 0.05 0.04 -0.04 0.97 0.70 2rlqA28 VAL 143 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.98 2rlqA28 VAL 144 H -0.27 0.67 0.30 -0.55 8.24 8.39 2rlqA28 VAL 144 HA -0.06 0.06 0.55 -0.75 4.13 3.92 2rlqA28 VAL 144 HB -0.24 -0.05 0.06 -0.04 2.12 1.85 2rlqA28 VAL 144 HG13 -0.07 -0.00 -0.21 -0.04 0.97 0.65 2rlqA28 VAL 144 HG23 -0.16 0.02 -0.24 -0.04 0.95 0.53 2rlqA28 LYS 145 H -0.04 0.25 0.25 -0.55 8.42 8.33 2rlqA28 LYS 145 HA -0.03 0.10 0.90 -0.75 4.32 4.54 2rlqA28 LYS 145 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 2rlqA28 LYS 145 HB3 0.04 0.15 0.09 -0.04 1.79 2.03 2rlqA28 LYS 145 HG2 0.23 -0.02 -0.17 -0.04 1.46 1.46 2rlqA28 LYS 145 HG3 0.03 0.13 -0.66 -0.04 1.46 0.92 2rlqA28 LYS 145 HD2 0.19 -0.00 -0.13 -0.04 1.69 1.71 2rlqA28 LYS 145 HD3 0.15 -0.07 -0.08 -0.04 1.68 1.63 2rlqA28 LYS 145 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 2rlqA28 LYS 145 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 2rlqA28 CYS 146 H -0.13 0.51 0.12 -0.55 8.50 8.45 2rlqA28 CYS 146 HA -0.19 0.34 0.89 -0.75 4.58 4.86 2rlqA28 CYS 146 HB2 -1.18 -0.03 -0.14 -0.04 2.97 1.58 2rlqA28 CYS 146 HB3 -0.66 -0.03 -0.60 -0.04 2.97 1.64 2rlqA28 LEU 147 H -0.09 0.11 0.09 -0.55 8.37 7.93 2rlqA28 LEU 147 HA 0.12 0.13 0.43 -0.75 4.35 4.28 2rlqA28 LEU 147 HB2 0.16 -0.07 0.07 -0.04 1.64 1.75 2rlqA28 LEU 147 HB3 0.15 0.10 -0.03 -0.04 1.64 1.82 2rlqA28 LEU 147 HG 0.04 0.01 0.04 -0.04 1.64 1.68 2rlqA28 LEU 147 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2rlqA28 LEU 147 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 2rlqA28 PRO 148 HA 0.51 0.00 0.51 -0.51 4.44 4.96 2rlqA28 PRO 148 HB2 0.18 0.06 0.01 -0.04 2.28 2.50 2rlqA28 PRO 148 HB3 0.27 0.02 0.12 -0.04 2.02 2.38 2rlqA28 PRO 148 HG2 0.12 0.01 0.12 -0.04 2.03 2.23 2rlqA28 PRO 148 HG3 0.12 0.04 0.09 -0.04 2.03 2.24 2rlqA28 PRO 148 HD2 0.13 0.05 0.22 -0.04 3.68 4.04 2rlqA28 PRO 148 HD3 0.17 0.20 0.21 -0.04 3.65 4.19 2rlqA28 VAL 149 H 0.00 0.08 0.19 -0.55 8.24 7.97 2rlqA28 VAL 149 HA 0.06 0.03 0.39 -0.75 4.13 3.86 2rlqA28 VAL 149 HB -0.19 0.03 0.01 -0.04 2.12 1.93 2rlqA28 VAL 149 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.93 2rlqA28 VAL 149 HG23 -0.69 -0.00 0.03 -0.04 0.95 0.24 2rlqA28 THR 150 H 0.04 0.05 0.09 -0.55 8.28 7.91 2rlqA28 THR 150 HA 0.04 0.20 0.80 -0.75 4.39 4.68 2rlqA28 THR 150 HB 0.02 -0.07 0.19 -0.04 4.32 4.41 2rlqA28 THR 150 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 2rlqA28 ALA 151 H 0.02 0.20 0.13 -0.55 8.40 8.20 2rlqA28 ALA 151 HA 0.16 0.20 0.76 -0.75 4.34 4.72 2rlqA28 ALA 151 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 2rlqA28 PRO 152 HA -0.11 0.12 0.53 -0.51 4.44 4.47 2rlqA28 PRO 152 HB2 -0.13 -0.23 -0.05 -0.04 2.28 1.84 2rlqA28 PRO 152 HB3 -0.21 0.52 0.12 -0.04 2.02 2.41 2rlqA28 PRO 152 HG2 -0.03 -0.15 -0.10 -0.04 2.03 1.71 2rlqA28 PRO 152 HG3 -0.16 0.08 -0.11 -0.04 2.03 1.79 2rlqA28 PRO 152 HD2 0.14 0.05 -0.10 -0.04 3.68 3.73 2rlqA28 PRO 152 HD3 -0.09 0.19 0.01 -0.04 3.65 3.72 2rlqA28 GLU 153 H -0.10 0.13 0.18 -0.55 8.60 8.27 2rlqA28 GLU 153 HA -0.07 0.12 0.31 -0.75 4.29 3.89 2rlqA28 GLU 153 HB2 -0.08 0.07 0.05 -0.04 2.09 2.08 2rlqA28 GLU 153 HB3 -0.07 0.03 0.16 -0.04 1.99 2.07 2rlqA28 GLU 153 HG2 -0.10 -0.11 0.19 -0.04 2.34 2.27 2rlqA28 GLU 153 HG3 -0.16 -0.00 0.12 -0.04 2.34 2.26 2rlqA28 ASN 154 H -0.19 -0.04 -0.14 -0.55 8.53 7.62 2rlqA28 ASN 154 HA -0.22 0.29 0.93 -0.75 4.76 5.00 2rlqA28 ASN 154 HB2 -0.82 0.03 0.06 -0.04 2.88 2.11 2rlqA28 ASN 154 HB3 -1.20 -0.02 0.16 -0.04 2.79 1.68 2rlqA28 ASN 154 HD21 -0.25 0.01 -0.04 -0.04 7.03 6.71 2rlqA28 ASN 154 HD22 -0.12 0.01 -0.07 -0.04 7.74 7.52 2rlqA28 GLY 155 H -0.11 0.45 -0.38 -0.55 8.43 7.85 2rlqA28 GLY 155 HA2 -0.04 0.03 1.06 -0.51 4.01 4.55 2rlqA28 GLY 155 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.78 2rlqA28 LYS 156 H 0.05 0.70 0.40 -0.55 8.42 9.02 2rlqA28 LYS 156 HA 0.04 0.13 0.60 -0.75 4.32 4.33 2rlqA28 LYS 156 HB2 0.00 -0.01 0.07 -0.04 1.87 1.90 2rlqA28 LYS 156 HB3 0.00 0.14 -0.18 -0.04 1.79 1.72 2rlqA28 LYS 156 HG2 0.01 -0.03 -0.22 -0.04 1.46 1.18 2rlqA28 LYS 156 HG3 0.01 0.02 -0.28 -0.04 1.46 1.16 2rlqA28 LYS 156 HD2 0.00 0.03 -0.11 -0.04 1.69 1.58 2rlqA28 LYS 156 HD3 0.00 0.02 -0.18 -0.04 1.68 1.49 2rlqA28 LYS 156 HE2 0.02 -0.04 -0.25 -0.04 2.99 2.67 2rlqA28 LYS 156 HE3 0.01 0.02 -0.16 -0.04 2.99 2.81 2rlqA28 ILE 157 H -0.00 0.18 0.12 -0.55 8.25 8.00 2rlqA28 ILE 157 HA -0.22 0.14 0.92 -0.75 4.18 4.26 2rlqA28 ILE 157 HB -0.09 -0.03 0.03 -0.04 1.89 1.76 2rlqA28 ILE 157 HG12 -0.40 0.02 -0.13 -0.04 1.49 0.94 2rlqA28 ILE 157 HG13 0.03 -0.10 -0.16 -0.04 1.21 0.93 2rlqA28 ILE 157 HG23 -0.33 0.01 -0.27 -0.04 0.93 0.30 2rlqA28 ILE 157 HD13 -0.10 0.10 -0.19 -0.04 0.88 0.65 2rlqA28 VAL 158 H -0.20 0.77 0.38 -0.55 8.24 8.65 2rlqA28 VAL 158 HA -0.05 0.10 0.54 -0.75 4.13 3.97 2rlqA28 VAL 158 HB -0.04 0.00 0.03 -0.04 2.12 2.08 2rlqA28 VAL 158 HG13 -0.04 -0.02 -0.31 -0.04 0.97 0.56 2rlqA28 VAL 158 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.82 2rlqA28 SER 159 H -0.19 0.20 0.08 -0.55 8.46 8.01 2rlqA28 SER 159 HA -0.04 0.15 0.38 -0.75 4.49 4.22 2rlqA28 SER 159 HB2 -0.14 -0.05 0.20 -0.04 3.95 3.92 2rlqA28 SER 159 HB3 -0.01 0.10 0.23 -0.04 3.93 4.21 2rlqA28 SER 160 H -0.05 0.36 -1.07 -0.55 8.46 7.15 2rlqA28 SER 160 HA -0.01 -0.01 0.17 -0.75 4.49 3.88 2rlqA28 SER 160 HB2 -0.04 0.24 0.02 -0.04 3.95 4.13 2rlqA28 SER 160 HB3 -0.02 0.05 -0.02 -0.04 3.93 3.89 2rlqA28 ALA 161 H -0.00 0.04 0.08 -0.55 8.40 7.97 2rlqA28 ALA 161 HA -0.02 -0.08 0.39 -0.75 4.34 3.87 2rlqA28 ALA 161 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2rlqA28 MET 162 H -0.05 0.13 0.07 -0.55 8.47 8.07 2rlqA28 MET 162 HA -0.21 0.27 0.98 -0.75 4.52 4.80 2rlqA28 MET 162 HB2 -0.30 0.00 0.02 -0.04 2.15 1.84 2rlqA28 MET 162 HB3 -0.13 -0.06 0.18 -0.04 2.03 1.98 2rlqA28 MET 162 HG2 -0.31 0.23 -0.15 -0.04 2.63 2.36 2rlqA28 MET 162 HG3 -0.97 0.00 0.08 -0.04 2.56 1.64 2rlqA28 MET 162 HE3 -0.05 0.01 -0.07 -0.04 2.10 1.95 2rlqA28 GLU 163 H -0.13 0.32 0.13 -0.55 8.60 8.38 2rlqA28 GLU 163 HA -0.05 0.14 0.37 -0.75 4.29 4.00 2rlqA28 GLU 163 HB2 -0.05 -0.08 0.13 -0.04 2.09 2.04 2rlqA28 GLU 163 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.00 2rlqA28 GLU 163 HG2 -0.03 -0.00 -0.10 -0.04 2.34 2.16 2rlqA28 GLU 163 HG3 -0.06 0.17 -0.05 -0.04 2.34 2.37 2rlqA28 PRO 164 HA -0.02 0.11 0.28 -0.51 4.44 4.30 2rlqA28 PRO 164 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2rlqA28 PRO 164 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 2rlqA28 PRO 164 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 2rlqA28 PRO 164 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2rlqA28 PRO 164 HD2 -0.02 0.06 0.21 -0.04 3.68 3.88 2rlqA28 PRO 164 HD3 -0.02 0.19 0.18 -0.04 3.65 3.95 2rlqA28 ASP 165 H -0.02 -0.04 -0.47 -0.55 8.40 7.33 2rlqA28 ASP 165 HA 0.03 0.21 0.82 -0.75 4.63 4.93 2rlqA28 ASP 165 HB2 0.01 -0.02 0.00 -0.04 2.71 2.67 2rlqA28 ASP 165 HB3 0.01 -0.03 0.02 -0.04 2.70 2.67 2rlqA28 ARG 166 H -0.04 -0.11 -0.23 -0.55 8.46 7.53 2rlqA28 ARG 166 HA -0.03 0.21 0.68 -0.75 4.34 4.45 2rlqA28 ARG 166 HB2 -0.09 -0.10 0.27 -0.04 1.90 1.94 2rlqA28 ARG 166 HB3 -0.07 0.07 0.13 -0.04 1.80 1.89 2rlqA28 ARG 166 HG2 -0.01 -0.13 0.02 -0.04 1.67 1.50 2rlqA28 ARG 166 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 2rlqA28 ARG 166 HD2 0.05 -0.06 -0.48 -0.04 3.22 2.69 2rlqA28 ARG 166 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 2rlqA28 GLU 167 H -0.19 0.30 -0.24 -0.55 8.60 7.93 2rlqA28 GLU 167 HA -0.37 0.14 0.75 -0.75 4.29 4.06 2rlqA28 GLU 167 HB2 -0.09 0.02 -0.08 -0.04 2.09 1.91 2rlqA28 GLU 167 HB3 -0.10 -0.04 0.03 -0.04 1.99 1.84 2rlqA28 GLU 167 HG2 -0.10 -0.00 -0.14 -0.04 2.34 2.06 2rlqA28 GLU 167 HG3 -0.06 0.06 -0.30 -0.04 2.34 1.99 2rlqA28 TYR 168 H -0.23 0.13 0.05 -0.55 8.29 7.69 2rlqA28 TYR 168 HA -0.07 0.04 0.40 -0.75 4.56 4.18 2rlqA28 TYR 168 HB2 0.06 0.15 0.07 -0.04 3.06 3.30 2rlqA28 TYR 168 HB3 0.12 -0.02 -0.07 -0.04 2.98 2.97 2rlqA28 TYR 168 HD2 0.20 0.02 -0.10 -0.04 7.15 7.23 2rlqA28 TYR 168 HE2 0.03 0.02 0.00 -0.04 6.85 6.87 2rlqA28 HIS 169 H -0.07 0.17 0.29 -0.55 8.41 8.25 2rlqA28 HIS 169 HA -0.03 0.21 0.94 -0.75 4.63 4.99 2rlqA28 HIS 169 HB2 0.01 -0.02 0.03 -0.04 3.26 3.25 2rlqA28 HIS 169 HB3 -0.02 0.03 0.15 -0.04 3.20 3.31 2rlqA28 HIS 169 HD2 0.03 -0.06 0.03 -0.04 6.97 6.93 2rlqA28 HIS 169 HE1 0.00 -0.01 0.00 -0.04 7.75 7.71 2rlqA28 PHE 170 H 0.10 0.70 0.29 -0.55 8.34 8.88 2rlqA28 PHE 170 HA -0.23 -0.01 0.40 -0.75 4.62 4.02 2rlqA28 PHE 170 HB2 -0.19 0.10 0.09 -0.04 3.15 3.11 2rlqA28 PHE 170 HB3 -0.20 -0.03 0.23 -0.04 3.06 3.02 2rlqA28 PHE 170 HD2 -0.16 0.02 -0.34 -0.04 7.28 6.76 2rlqA28 PHE 170 HE2 -0.05 -0.17 -0.11 -0.04 7.38 7.01 2rlqA28 PHE 170 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 2rlqA28 GLY 171 H -0.78 0.34 0.22 -0.55 8.43 7.67 2rlqA28 GLY 171 HA2 -0.25 -0.03 0.38 -0.51 4.01 3.59 2rlqA28 GLY 171 HA3 -0.12 0.20 0.93 -0.51 4.01 4.50 2rlqA28 GLN 172 H -0.04 0.51 -0.17 -0.55 8.47 8.22 2rlqA28 GLN 172 HA 0.09 0.06 0.44 -0.75 4.36 4.20 2rlqA28 GLN 172 HB2 0.23 0.03 0.09 -0.04 2.15 2.46 2rlqA28 GLN 172 HB3 0.25 0.00 0.04 -0.04 2.02 2.27 2rlqA28 GLN 172 HG2 0.08 0.10 0.02 -0.04 2.40 2.57 2rlqA28 GLN 172 HG3 0.07 -0.04 0.08 -0.04 2.39 2.45 2rlqA28 GLN 172 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 2rlqA28 GLN 172 HE22 0.11 0.02 -0.03 -0.04 7.69 7.75 2rlqA28 ALA 173 H 0.12 0.23 0.22 -0.55 8.40 8.41 2rlqA28 ALA 173 HA 0.22 0.26 1.02 -0.75 4.34 5.08 2rlqA28 ALA 173 HB3 0.09 -0.00 -0.10 -0.04 1.41 1.36 2rlqA28 VAL 174 H -0.26 0.77 0.29 -0.55 8.24 8.48 2rlqA28 VAL 174 HA -0.30 0.14 0.94 -0.75 4.13 4.16 2rlqA28 VAL 174 HB -1.00 -0.04 0.17 -0.04 2.12 1.21 2rlqA28 VAL 174 HG13 -0.99 0.00 -0.16 -0.04 0.97 -0.21 2rlqA28 VAL 174 HG23 -0.92 0.02 -0.08 -0.04 0.95 -0.06 2rlqA28 ARG 175 H -0.26 0.16 0.26 -0.55 8.46 8.07 2rlqA28 ARG 175 HA -0.13 0.49 1.35 -0.75 4.34 5.29 2rlqA28 ARG 175 HB2 -0.07 -0.02 -0.00 -0.04 1.90 1.76 2rlqA28 ARG 175 HB3 -0.10 -0.05 0.14 -0.04 1.80 1.75 2rlqA28 ARG 175 HG2 -0.03 0.06 -0.05 -0.04 1.67 1.61 2rlqA28 ARG 175 HG3 -0.00 0.06 0.07 -0.04 1.67 1.75 2rlqA28 ARG 175 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2rlqA28 ARG 175 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 2rlqA28 PHE 176 H 0.12 0.75 0.44 -0.55 8.34 9.10 2rlqA28 PHE 176 HA -0.07 0.06 1.13 -0.75 4.62 4.98 2rlqA28 PHE 176 HB2 -0.07 -0.03 0.04 -0.04 3.15 3.05 2rlqA28 PHE 176 HB3 -0.07 0.04 0.06 -0.04 3.06 3.05 2rlqA28 PHE 176 HD2 -0.11 0.05 -0.17 -0.04 7.28 7.01 2rlqA28 PHE 176 HE2 -0.23 0.10 -0.09 -0.04 7.38 7.13 2rlqA28 PHE 176 HZ -0.37 -0.02 -0.11 -0.04 7.32 6.78 2rlqA28 VAL 177 H 0.12 0.84 0.38 -0.55 8.24 9.04 2rlqA28 VAL 177 HA 0.05 0.13 0.84 -0.75 4.13 4.40 2rlqA28 VAL 177 HB 0.03 0.03 -0.28 -0.04 2.12 1.85 2rlqA28 VAL 177 HG13 0.01 0.02 -0.04 -0.04 0.97 0.93 2rlqA28 VAL 177 HG23 0.00 -0.01 -0.31 -0.04 0.95 0.59 2rlqA28 CYS 178 H 0.04 0.21 0.10 -0.55 8.50 8.30 2rlqA28 CYS 178 HA 0.01 0.11 0.99 -0.75 4.58 4.94 2rlqA28 CYS 178 HB2 0.07 0.09 -0.08 -0.04 2.97 3.00 2rlqA28 CYS 178 HB3 0.13 0.02 -0.27 -0.04 2.97 2.80 2rlqA28 ASN 179 H 0.01 0.45 0.26 -0.55 8.53 8.71 2rlqA28 ASN 179 HA 0.05 0.03 0.41 -0.75 4.76 4.49 2rlqA28 ASN 179 HB2 0.07 0.12 0.05 -0.04 2.88 3.08 2rlqA28 ASN 179 HB3 0.08 -0.05 0.07 -0.04 2.79 2.84 2rlqA28 ASN 179 HD21 -0.07 0.40 -0.31 -0.04 7.03 7.01 2rlqA28 ASN 179 HD22 -0.02 0.04 -0.29 -0.04 7.74 7.42 2rlqA28 SER 180 H 0.07 0.10 0.13 -0.55 8.46 8.21 2rlqA28 SER 180 HA 0.04 0.03 0.35 -0.75 4.49 4.15 2rlqA28 SER 180 HB2 0.04 0.01 0.19 -0.04 3.95 4.16 2rlqA28 SER 180 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 2rlqA28 GLY 181 H 0.02 0.16 0.21 -0.55 8.43 8.28 2rlqA28 GLY 181 HA2 -0.08 -0.03 0.33 -0.51 4.01 3.71 2rlqA28 GLY 181 HA3 -0.16 0.20 0.86 -0.51 4.01 4.40 2rlqA28 TYR 182 H 0.15 0.70 0.04 -0.55 8.29 8.62 2rlqA28 TYR 182 HA -0.01 0.17 0.84 -0.75 4.56 4.81 2rlqA28 TYR 182 HB2 -0.00 0.11 -0.07 -0.04 3.06 3.05 2rlqA28 TYR 182 HB3 -0.01 -0.21 -0.15 -0.04 2.98 2.57 2rlqA28 TYR 182 HD2 -0.01 -0.09 -0.33 -0.04 7.15 6.68 2rlqA28 TYR 182 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2rlqA28 LYS 183 H 0.13 0.00 0.20 -0.55 8.42 8.20 2rlqA28 LYS 183 HA 0.05 0.23 0.95 -0.75 4.32 4.79 2rlqA28 LYS 183 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 2rlqA28 LYS 183 HB3 0.01 0.07 -0.07 -0.04 1.79 1.76 2rlqA28 LYS 183 HG2 0.00 0.06 -0.02 -0.04 1.46 1.46 2rlqA28 LYS 183 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 2rlqA28 LYS 183 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 2rlqA28 LYS 183 HD3 0.03 -0.17 -0.37 -0.04 1.68 1.13 2rlqA28 LYS 183 HE2 0.01 0.04 -0.13 -0.04 2.99 2.87 2rlqA28 LYS 183 HE3 0.01 0.10 -0.10 -0.04 2.99 2.96 2rlqA28 ILE 184 H 0.03 0.17 0.12 -0.55 8.25 8.02 2rlqA28 ILE 184 HA 0.00 0.16 0.82 -0.75 4.18 4.42 2rlqA28 ILE 184 HB 0.01 -0.06 -0.05 -0.04 1.89 1.76 2rlqA28 ILE 184 HG12 -0.04 0.03 -0.34 -0.04 1.49 1.10 2rlqA28 ILE 184 HG13 -0.05 0.04 -0.15 -0.04 1.21 1.01 2rlqA28 ILE 184 HG23 0.01 0.07 -0.13 -0.04 0.93 0.83 2rlqA28 ILE 184 HD13 -0.02 -0.02 -0.29 -0.04 0.88 0.51 2rlqA28 GLU 185 H -0.02 0.70 0.40 -0.55 8.60 9.13 2rlqA28 GLU 185 HA -0.00 0.12 0.61 -0.75 4.29 4.26 2rlqA28 GLU 185 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 2rlqA28 GLU 185 HB3 -0.04 -0.21 0.24 -0.04 1.99 1.95 2rlqA28 GLU 185 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2rlqA28 GLU 185 HG3 -0.02 0.01 -0.16 -0.04 2.34 2.13 2rlqA28 GLY 186 H -0.05 -0.13 0.14 -0.55 8.43 7.84 2rlqA28 GLY 186 HA2 -0.02 0.18 0.58 -0.51 4.01 4.24 2rlqA28 GLY 186 HA3 -0.05 -0.02 0.40 -0.51 4.01 3.83 2rlqA28 ASP 187 H -0.03 0.10 0.14 -0.55 8.40 8.07 2rlqA28 ASP 187 HA 0.00 0.23 0.77 -0.75 4.63 4.87 2rlqA28 ASP 187 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2rlqA28 ASP 187 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 2rlqA28 GLU 188 H 0.02 0.18 0.15 -0.55 8.60 8.41 2rlqA28 GLU 188 HA 0.09 0.21 0.64 -0.75 4.29 4.47 2rlqA28 GLU 188 HB2 0.07 0.12 0.27 -0.04 2.09 2.51 2rlqA28 GLU 188 HB3 0.04 0.01 0.02 -0.04 1.99 2.03 2rlqA28 GLU 188 HG2 0.03 0.01 -0.09 -0.04 2.34 2.24 2rlqA28 GLU 188 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2rlqA28 GLU 189 H 0.05 0.07 -0.27 -0.55 8.60 7.91 2rlqA28 GLU 189 HA 0.03 0.43 1.13 -0.75 4.29 5.12 2rlqA28 GLU 189 HB2 0.00 0.03 -0.23 -0.04 2.09 1.85 2rlqA28 GLU 189 HB3 -0.01 0.04 -0.20 -0.04 1.99 1.78 2rlqA28 GLU 189 HG2 0.02 -0.13 -0.13 -0.04 2.34 2.06 2rlqA28 GLU 189 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2rlqA28 MET 190 H -0.06 0.79 0.26 -0.55 8.47 8.91 2rlqA28 MET 190 HA 0.09 0.11 0.97 -0.75 4.52 4.95 2rlqA28 MET 190 HB2 0.09 -0.08 0.01 -0.04 2.15 2.13 2rlqA28 MET 190 HB3 0.01 0.08 -0.11 -0.04 2.03 1.95 2rlqA28 MET 190 HG2 -0.23 0.16 0.12 -0.04 2.63 2.64 2rlqA28 MET 190 HG3 -1.08 -0.12 0.06 -0.04 2.56 1.38 2rlqA28 MET 190 HE3 -0.07 0.02 -0.37 -0.04 2.10 1.64 2rlqA28 HIS 191 H 0.23 0.09 0.21 -0.55 8.41 8.40 2rlqA28 HIS 191 HA 0.18 0.28 0.96 -0.75 4.63 5.30 2rlqA28 HIS 191 HB2 0.01 0.02 -0.06 -0.04 3.26 3.18 2rlqA28 HIS 191 HB3 0.00 -0.08 0.09 -0.04 3.20 3.16 2rlqA28 HIS 191 HD2 -0.09 0.15 -0.23 -0.04 6.97 6.76 2rlqA28 HIS 191 HE1 -0.26 -0.08 -0.03 -0.04 7.75 7.34 2rlqA28 CYS 192 H -0.11 0.78 0.23 -0.55 8.50 8.85 2rlqA28 CYS 192 HA -0.68 0.09 0.52 -0.75 4.58 3.76 2rlqA28 CYS 192 HB2 -0.64 0.06 -0.03 -0.04 2.97 2.31 2rlqA28 CYS 192 HB3 -0.47 -0.21 0.15 -0.04 2.97 2.40 2rlqA28 SER 193 H -0.61 0.80 0.39 -0.55 8.46 8.50 2rlqA28 SER 193 HA -0.20 0.16 0.63 -0.75 4.49 4.32 2rlqA28 SER 193 HB2 -1.40 0.02 0.00 -0.04 3.95 2.53 2rlqA28 SER 193 HB3 -0.26 -0.09 0.11 -0.04 3.93 3.66 2rlqA28 ASP 194 H 0.15 0.14 0.13 -0.55 8.40 8.28 2rlqA28 ASP 194 HA -0.25 0.15 0.27 -0.75 4.63 4.05 2rlqA28 ASP 194 HB2 0.10 -0.05 0.09 -0.04 2.71 2.80 2rlqA28 ASP 194 HB3 -0.04 0.11 0.06 -0.04 2.70 2.79 2rlqA28 ASP 195 H 0.22 0.01 -0.28 -0.55 8.40 7.80 2rlqA28 ASP 195 HA 0.06 0.24 0.62 -0.75 4.63 4.80 2rlqA28 ASP 195 HB2 0.38 -0.05 -0.01 -0.04 2.71 2.99 2rlqA28 ASP 195 HB3 0.10 0.04 0.12 -0.04 2.70 2.92 2rlqA28 GLY 196 H 0.00 0.50 -0.37 -0.55 8.43 8.02 2rlqA28 GLY 196 HA2 -0.12 -0.01 0.02 -0.51 4.01 3.39 2rlqA28 GLY 196 HA3 -0.03 0.15 0.47 -0.51 4.01 4.09 2rlqA28 PHE 197 H -0.29 0.19 0.02 -0.55 8.34 7.71 2rlqA28 PHE 197 HA -0.27 0.14 0.70 -0.75 4.62 4.44 2rlqA28 PHE 197 HB2 -0.02 0.02 0.02 -0.04 3.15 3.13 2rlqA28 PHE 197 HB3 -0.06 0.13 -0.31 -0.04 3.06 2.79 2rlqA28 PHE 197 HD2 0.01 0.14 -0.37 -0.04 7.28 7.02 2rlqA28 PHE 197 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 2rlqA28 PHE 197 HZ 0.04 0.00 -0.07 -0.04 7.32 7.25 2rlqA28 TRP 198 H 0.14 0.17 0.10 -0.55 7.97 7.83 2rlqA28 TRP 198 HA -0.17 0.20 0.67 -0.75 4.62 4.56 2rlqA28 TRP 198 HB2 0.04 0.06 0.12 -0.04 3.23 3.41 2rlqA28 TRP 198 HB3 -0.01 -0.05 0.01 -0.04 3.23 3.14 2rlqA28 TRP 198 HD1 0.00 -0.02 -0.01 -0.04 7.22 7.16 2rlqA28 TRP 198 HE1 -0.12 0.61 -0.00 -0.04 10.20 10.65 2rlqA28 TRP 198 HE3 -0.13 -0.10 -0.80 -0.04 7.59 6.52 2rlqA28 TRP 198 HZ2 -0.78 0.05 -0.15 -0.04 7.44 6.52 2rlqA28 TRP 198 HZ3 -0.16 0.11 -0.16 -0.04 7.13 6.87 2rlqA28 TRP 198 HH2 -0.32 -0.01 -0.20 -0.04 7.19 6.62 2rlqA28 SER 199 H 0.10 0.66 0.34 -0.55 8.46 9.01 2rlqA28 SER 199 HA 0.10 0.06 0.38 -0.75 4.49 4.27 2rlqA28 SER 199 HB2 0.09 0.00 0.10 -0.04 3.95 4.11 2rlqA28 SER 199 HB3 -0.00 0.03 0.15 -0.04 3.93 4.06 2rlqA28 LYS 200 H 0.21 0.00 -0.29 -0.55 8.42 7.79 2rlqA28 LYS 200 HA 0.09 0.19 0.94 -0.75 4.32 4.79 2rlqA28 LYS 200 HB2 0.07 -0.11 -0.03 -0.04 1.87 1.76 2rlqA28 LYS 200 HB3 0.03 0.10 -0.02 -0.04 1.79 1.85 2rlqA28 LYS 200 HG2 0.09 -0.12 -0.32 -0.04 1.46 1.06 2rlqA28 LYS 200 HG3 0.06 0.21 0.00 -0.04 1.46 1.68 2rlqA28 LYS 200 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 2rlqA28 LYS 200 HD3 0.05 0.04 0.09 -0.04 1.68 1.82 2rlqA28 LYS 200 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2rlqA28 LYS 200 HE3 0.06 0.06 -0.04 -0.04 2.99 3.02 2rlqA28 GLU 201 H 0.04 0.09 0.10 -0.55 8.60 8.28 2rlqA28 GLU 201 HA 0.05 0.19 0.74 -0.75 4.29 4.52 2rlqA28 GLU 201 HB2 -0.01 -0.01 -0.00 -0.04 2.09 2.03 2rlqA28 GLU 201 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.02 2rlqA28 GLU 201 HG2 0.06 -0.01 -0.06 -0.04 2.34 2.30 2rlqA28 GLU 201 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2rlqA28 LYS 202 H -0.06 0.10 0.07 -0.55 8.42 7.98 2rlqA28 LYS 202 HA -0.40 0.12 0.41 -0.75 4.32 3.70 2rlqA28 LYS 202 HB2 -0.12 -0.06 0.11 -0.04 1.87 1.76 2rlqA28 LYS 202 HB3 -0.25 0.09 -0.10 -0.04 1.79 1.48 2rlqA28 LYS 202 HG2 -0.18 0.08 -0.09 -0.04 1.46 1.23 2rlqA28 LYS 202 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.30 2rlqA28 LYS 202 HD2 -0.02 -0.11 -0.14 -0.04 1.69 1.37 2rlqA28 LYS 202 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 2rlqA28 LYS 202 HE2 -0.15 0.02 -0.31 -0.04 2.99 2.51 2rlqA28 LYS 202 HE3 -0.05 0.08 -0.68 -0.04 2.99 2.30 2rlqA28 PRO 203 HA -0.16 0.05 0.48 -0.51 4.44 4.30 2rlqA28 PRO 203 HB2 -0.17 -0.08 -0.04 -0.04 2.28 1.95 2rlqA28 PRO 203 HB3 -0.16 0.05 0.11 -0.04 2.02 1.97 2rlqA28 PRO 203 HG2 -0.66 -0.06 -0.09 -0.04 2.03 1.18 2rlqA28 PRO 203 HG3 -0.36 0.18 0.04 -0.04 2.03 1.85 2rlqA28 PRO 203 HD2 -1.38 0.04 0.13 -0.04 3.68 2.42 2rlqA28 PRO 203 HD3 -0.51 0.31 0.18 -0.04 3.65 3.60 2rlqA28 LYS 204 H -0.10 -0.01 0.23 -0.55 8.42 7.99 2rlqA28 LYS 204 HA -0.12 0.16 0.91 -0.75 4.32 4.51 2rlqA28 LYS 204 HB2 -0.07 0.10 -0.07 -0.04 1.87 1.79 2rlqA28 LYS 204 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.71 2rlqA28 LYS 204 HG2 -0.03 0.05 -0.27 -0.04 1.46 1.16 2rlqA28 LYS 204 HG3 -0.07 -0.05 0.05 -0.04 1.46 1.35 2rlqA28 LYS 204 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 2rlqA28 LYS 204 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2rlqA28 LYS 204 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2rlqA28 LYS 204 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2rlqA28 CYS 205 H -0.10 0.14 0.10 -0.55 8.50 8.09 2rlqA28 CYS 205 HA 0.02 0.29 0.82 -0.75 4.58 4.95 2rlqA28 CYS 205 HB2 -0.21 -0.15 -0.06 -0.04 2.97 2.51 2rlqA28 CYS 205 HB3 -0.04 0.07 -0.17 -0.04 2.97 2.79 2rlqA28 VAL 206 H 0.11 0.71 0.18 -0.55 8.24 8.68 2rlqA28 VAL 206 HA 0.23 0.24 0.75 -0.75 4.13 4.60 2rlqA28 VAL 206 HB 0.06 0.04 0.03 -0.04 2.12 2.21 2rlqA28 VAL 206 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 2rlqA28 VAL 206 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93