============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 14 1.000 137.925 7.753 -11.845 -99.200 -91.000 TYR 34 0.840 131.038 15.300 3.053 -99.200 -91.000 TYR 47 0.840 120.768 -0.693 5.691 -99.200 -91.000 PHE 68 1.000 122.442 -9.268 4.300 -99.200 -91.000 PHE 90 1.000 116.916 -0.493 12.948 -99.200 -91.000 PHE 100 1.000 130.338 7.918 1.863 -99.200 -91.000 TYR 112 0.840 138.513 4.540 -16.123 -99.200 -91.000 HIS 114 0.900 136.907 -1.281 -22.751 -99.200 -91.000 PHE 116 1.000 132.370 1.953 -14.076 -99.200 -91.000 HIS 119 0.900 124.382 -5.950 -13.815 -99.200 -91.000 PHE 125 1.000 134.708 -1.479 -12.382 -99.200 -91.000 TYR 128 0.840 136.795 -0.776 -6.812 -99.200 -91.000 PHE 141 1.000 133.003 6.268 10.252 -99.200 -91.000 PHE 152 1.000 127.503 -1.028 10.791 -99.200 -91.000 TYR 163 0.840 120.929 -14.235 5.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6eA20 GLU 73 HA 0.02 -0.03 0.15 -0.75 4.29 3.67 1r6eA20 GLU 73 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 1r6eA20 GLU 73 HB3 0.03 0.01 0.04 -0.04 1.99 2.04 1r6eA20 GLU 73 HG2 0.04 0.01 -0.05 -0.04 2.34 2.29 1r6eA20 GLU 73 HG3 0.03 -0.00 -0.25 -0.04 2.34 2.07 1r6eA20 GLY 74 H 0.03 0.19 0.14 -0.55 8.43 8.24 1r6eA20 GLY 74 HA2 0.02 0.16 0.66 -0.51 4.01 4.33 1r6eA20 GLY 74 HA3 0.01 0.01 0.27 -0.51 4.01 3.80 1r6eA20 ARG 75 H 0.02 0.23 0.02 -0.55 8.46 8.17 1r6eA20 ARG 75 HA 0.02 0.11 0.73 -0.75 4.34 4.45 1r6eA20 ARG 75 HB2 0.05 0.05 -0.22 -0.04 1.90 1.73 1r6eA20 ARG 75 HB3 0.04 0.03 0.22 -0.04 1.80 2.05 1r6eA20 ARG 75 HG2 0.09 -0.05 0.05 -0.04 1.67 1.73 1r6eA20 ARG 75 HG3 0.03 -0.08 0.16 -0.04 1.67 1.74 1r6eA20 ARG 75 HD2 0.10 0.03 -0.12 -0.04 3.22 3.19 1r6eA20 ARG 75 HD3 0.14 -0.05 0.02 -0.04 3.22 3.29 1r6eA20 ALA 76 H 0.01 0.22 -0.02 -0.55 8.40 8.06 1r6eA20 ALA 76 HA -0.00 0.23 0.71 -0.75 4.34 4.53 1r6eA20 ALA 76 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1r6eA20 VAL 77 H -0.00 -0.09 -0.45 -0.55 8.24 7.15 1r6eA20 VAL 77 HA -0.00 0.29 0.81 -0.75 4.13 4.47 1r6eA20 VAL 77 HB -0.01 -0.20 0.02 -0.04 2.12 1.90 1r6eA20 VAL 77 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 1r6eA20 VAL 77 HG23 -0.00 0.05 -0.21 -0.04 0.95 0.75 1r6eA20 LEU 78 H -0.01 -0.05 -0.01 -0.55 8.37 7.76 1r6eA20 LEU 78 HA -0.03 -0.03 0.27 -0.75 4.35 3.82 1r6eA20 LEU 78 HB2 -0.05 0.01 -0.52 -0.04 1.64 1.04 1r6eA20 LEU 78 HB3 -0.07 0.11 0.22 -0.04 1.64 1.87 1r6eA20 LEU 78 HG -0.18 0.05 0.01 -0.04 1.64 1.48 1r6eA20 LEU 78 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1r6eA20 LEU 78 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 1r6eA20 THR 79 H -0.02 -0.04 -0.21 -0.55 8.28 7.46 1r6eA20 THR 79 HA 0.01 0.05 0.43 -0.75 4.39 4.13 1r6eA20 THR 79 HB 0.02 0.33 -0.07 -0.04 4.32 4.56 1r6eA20 THR 79 HG23 -0.00 -0.03 -0.29 -0.04 1.22 0.86 1r6eA20 SER 80 H -0.01 0.10 -0.06 -0.55 8.46 7.93 1r6eA20 SER 80 HA -0.03 0.14 0.46 -0.75 4.49 4.31 1r6eA20 SER 80 HB2 -0.02 0.09 0.11 -0.04 3.95 4.09 1r6eA20 SER 80 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1r6eA20 LYS 81 H -0.06 0.52 0.15 -0.55 8.42 8.48 1r6eA20 LYS 81 HA -0.11 -0.10 0.32 -0.75 4.32 3.67 1r6eA20 LYS 81 HB2 -0.06 0.03 -0.08 -0.04 1.87 1.71 1r6eA20 LYS 81 HB3 -0.03 0.32 -0.11 -0.04 1.79 1.93 1r6eA20 LYS 81 HG2 -0.01 0.07 0.06 -0.04 1.46 1.53 1r6eA20 LYS 81 HG3 -0.05 -0.26 -0.27 -0.04 1.46 0.84 1r6eA20 LYS 81 HD2 -0.05 -0.01 -0.10 -0.04 1.69 1.50 1r6eA20 LYS 81 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.63 1r6eA20 LYS 81 HE2 0.01 -0.03 -0.37 -0.04 2.99 2.56 1r6eA20 LYS 81 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 1r6eA20 THR 82 H -0.12 0.05 -0.03 -0.55 8.28 7.63 1r6eA20 THR 82 HA -0.03 0.35 0.79 -0.75 4.39 4.75 1r6eA20 THR 82 HB -0.24 0.14 0.01 -0.04 4.32 4.19 1r6eA20 THR 82 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.87 1r6eA20 VAL 83 H -0.33 0.10 0.14 -0.55 8.24 7.61 1r6eA20 VAL 83 HA 0.31 0.20 0.48 -0.75 4.13 4.37 1r6eA20 VAL 83 HB -0.52 -0.14 0.22 -0.04 2.12 1.64 1r6eA20 VAL 83 HG13 -0.06 0.05 -0.15 -0.04 0.97 0.76 1r6eA20 VAL 83 HG23 -0.57 0.05 0.04 -0.04 0.95 0.43 1r6eA20 LYS 84 H -0.21 0.01 0.01 -0.55 8.42 7.69 1r6eA20 LYS 84 HA 0.20 0.13 0.26 -0.75 4.32 4.16 1r6eA20 LYS 84 HB2 -0.24 -0.20 0.14 -0.04 1.87 1.52 1r6eA20 LYS 84 HB3 -0.14 0.14 -0.10 -0.04 1.79 1.64 1r6eA20 LYS 84 HG2 -0.53 0.08 0.01 -0.04 1.46 0.98 1r6eA20 LYS 84 HG3 -1.95 0.02 0.05 -0.04 1.46 -0.46 1r6eA20 LYS 84 HD2 -0.32 -0.09 0.08 -0.04 1.69 1.32 1r6eA20 LYS 84 HD3 -0.30 0.07 0.02 -0.04 1.68 1.43 1r6eA20 LYS 84 HE2 -1.07 0.01 0.01 -0.04 2.99 1.90 1r6eA20 LYS 84 HE3 -0.56 0.00 0.02 -0.04 2.99 2.41 1r6eA20 ASP 85 H -0.01 -0.14 -1.44 -0.55 8.40 6.26 1r6eA20 ASP 85 HA 0.03 0.10 0.41 -0.75 4.63 4.42 1r6eA20 ASP 85 HB2 0.01 0.24 -0.18 -0.04 2.71 2.74 1r6eA20 ASP 85 HB3 0.08 0.15 0.07 -0.04 2.70 2.97 1r6eA20 PHE 86 H 0.24 0.60 0.08 -0.55 8.34 8.71 1r6eA20 PHE 86 HA 0.07 0.08 0.46 -0.75 4.62 4.47 1r6eA20 PHE 86 HB2 0.18 0.03 0.11 -0.04 3.15 3.42 1r6eA20 PHE 86 HB3 0.25 0.09 0.28 -0.04 3.06 3.64 1r6eA20 PHE 86 HD2 0.21 -0.08 0.05 -0.04 7.28 7.42 1r6eA20 PHE 86 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.36 1r6eA20 PHE 86 HZ 0.01 -0.06 -0.23 -0.04 7.32 7.00 1r6eA20 MET 87 H -0.09 1.22 -0.24 -0.55 8.47 8.82 1r6eA20 MET 87 HA -0.70 0.07 0.46 -0.75 4.52 3.59 1r6eA20 MET 87 HB2 -0.12 -0.07 -0.13 -0.04 2.15 1.79 1r6eA20 MET 87 HB3 0.07 0.02 -0.07 -0.04 2.03 2.01 1r6eA20 MET 87 HG2 -0.15 -0.07 -0.05 -0.04 2.63 2.32 1r6eA20 MET 87 HG3 -0.13 0.01 -0.14 -0.04 2.56 2.26 1r6eA20 MET 87 HE3 0.11 0.05 -0.28 -0.04 2.10 1.94 1r6eA20 LEU 88 H -0.02 0.35 -0.38 -0.55 8.37 7.77 1r6eA20 LEU 88 HA -0.01 -0.03 0.41 -0.75 4.35 3.96 1r6eA20 LEU 88 HB2 0.03 0.45 0.40 -0.04 1.64 2.48 1r6eA20 LEU 88 HB3 0.01 0.05 0.09 -0.04 1.64 1.76 1r6eA20 LEU 88 HG 0.03 -0.08 0.09 -0.04 1.64 1.64 1r6eA20 LEU 88 HD13 0.06 0.03 0.00 -0.04 0.93 0.98 1r6eA20 LEU 88 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1r6eA20 GLN 89 H -0.03 0.51 -0.33 -0.55 8.47 8.08 1r6eA20 GLN 89 HA 0.00 0.04 0.45 -0.75 4.36 4.09 1r6eA20 GLN 89 HB2 0.06 0.08 0.19 -0.04 2.15 2.43 1r6eA20 GLN 89 HB3 0.05 -0.00 0.01 -0.04 2.02 2.04 1r6eA20 GLN 89 HG2 0.04 0.03 0.01 -0.04 2.40 2.44 1r6eA20 GLN 89 HG3 0.06 -0.00 0.00 -0.04 2.39 2.41 1r6eA20 GLN 89 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 1r6eA20 GLN 89 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1r6eA20 LYS 90 H -0.18 0.40 -0.35 -0.55 8.42 7.74 1r6eA20 LYS 90 HA -0.04 0.04 0.36 -0.75 4.32 3.93 1r6eA20 LYS 90 HB2 -0.51 0.23 0.38 -0.04 1.87 1.93 1r6eA20 LYS 90 HB3 -0.20 -0.03 0.09 -0.04 1.79 1.61 1r6eA20 LYS 90 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 1r6eA20 LYS 90 HG3 -0.33 -0.02 0.02 -0.04 1.46 1.08 1r6eA20 LYS 90 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1r6eA20 LYS 90 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.49 1r6eA20 LYS 90 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1r6eA20 LYS 90 HE3 0.12 -0.00 -0.02 -0.04 2.99 3.04 1r6eA20 LEU 91 H -0.10 0.93 -0.08 -0.55 8.37 8.57 1r6eA20 LEU 91 HA -0.03 -0.06 0.32 -0.75 4.35 3.83 1r6eA20 LEU 91 HB2 -0.04 -0.05 0.08 -0.04 1.64 1.59 1r6eA20 LEU 91 HB3 -0.04 0.23 0.23 -0.04 1.64 2.02 1r6eA20 LEU 91 HG -0.03 0.05 -0.46 -0.04 1.64 1.16 1r6eA20 LEU 91 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1r6eA20 LEU 91 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1r6eA20 ASN 92 H -0.03 0.57 -0.27 -0.55 8.53 8.25 1r6eA20 ASN 92 HA -0.02 -0.04 0.43 -0.75 4.76 4.38 1r6eA20 ASN 92 HB2 -0.01 0.15 0.19 -0.04 2.88 3.17 1r6eA20 ASN 92 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 1r6eA20 ASN 92 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 1r6eA20 ASN 92 HD22 0.00 -0.10 -0.11 -0.04 7.74 7.49 1r6eA20 SER 93 H -0.01 0.72 -0.13 -0.55 8.46 8.49 1r6eA20 SER 93 HA -0.01 0.04 0.55 -0.75 4.49 4.31 1r6eA20 SER 93 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1r6eA20 SER 93 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1r6eA20 LEU 94 H -0.01 0.38 -0.45 -0.55 8.37 7.74 1r6eA20 LEU 94 HA 0.03 0.04 0.44 -0.75 4.35 4.11 1r6eA20 LEU 94 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.52 1r6eA20 LEU 94 HB3 0.00 0.15 0.22 -0.04 1.64 1.97 1r6eA20 LEU 94 HG 0.06 -0.09 -0.44 -0.04 1.64 1.14 1r6eA20 LEU 94 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.05 1r6eA20 LEU 94 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1r6eA20 ASP 95 H -0.02 0.35 -0.41 -0.55 8.40 7.77 1r6eA20 ASP 95 HA -0.04 0.03 0.39 -0.75 4.63 4.25 1r6eA20 ASP 95 HB2 -0.04 0.22 -0.10 -0.04 2.71 2.76 1r6eA20 ASP 95 HB3 -0.07 0.10 -0.11 -0.04 2.70 2.59 1r6eA20 ILE 96 H -0.03 0.19 -0.11 -0.55 8.25 7.75 1r6eA20 ILE 96 HA 0.28 0.12 0.28 -0.75 4.18 4.10 1r6eA20 ILE 96 HB -0.13 -0.03 0.06 -0.04 1.89 1.75 1r6eA20 ILE 96 HG12 -0.29 0.02 0.03 -0.04 1.49 1.22 1r6eA20 ILE 96 HG13 0.00 0.05 -0.02 -0.04 1.21 1.21 1r6eA20 ILE 96 HG23 -0.19 0.03 -0.39 -0.04 0.93 0.33 1r6eA20 ILE 96 HD13 -1.08 -0.02 0.02 -0.04 0.88 -0.25 1r6eA20 LYS 97 H -0.05 -0.00 -0.55 -0.55 8.42 7.26 1r6eA20 LYS 97 HA -0.02 0.19 0.66 -0.75 4.32 4.39 1r6eA20 LYS 97 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.77 1r6eA20 LYS 97 HB3 -0.10 0.19 0.02 -0.04 1.79 1.85 1r6eA20 LYS 97 HG2 -0.06 -0.22 0.06 -0.04 1.46 1.20 1r6eA20 LYS 97 HG3 -0.06 0.07 -0.11 -0.04 1.46 1.32 1r6eA20 LYS 97 HD2 -0.06 0.04 -0.00 -0.04 1.69 1.63 1r6eA20 LYS 97 HD3 -0.07 0.06 0.07 -0.04 1.68 1.70 1r6eA20 LYS 97 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1r6eA20 LYS 97 HE3 -0.04 0.03 0.03 -0.04 2.99 2.97 1r6eA20 GLY 98 H -0.07 0.06 -0.04 -0.55 8.43 7.83 1r6eA20 GLY 98 HA2 -0.07 0.09 0.40 -0.51 4.01 3.92 1r6eA20 GLY 98 HA3 -0.09 0.10 0.35 -0.51 4.01 3.87 1r6eA20 ASN 99 H -0.25 0.55 -0.22 -0.55 8.53 8.07 1r6eA20 ASN 99 HA -0.36 0.04 0.49 -0.75 4.76 4.18 1r6eA20 ASN 99 HB2 -1.43 0.10 0.07 -0.04 2.88 1.57 1r6eA20 ASN 99 HB3 -2.31 -0.08 0.04 -0.04 2.79 0.39 1r6eA20 ASN 99 HD21 -0.21 0.60 0.14 -0.04 7.03 7.51 1r6eA20 ASN 99 HD22 -0.14 -0.01 -0.02 -0.04 7.74 7.52 1r6eA20 ALA 100 H -0.05 0.17 -0.49 -0.55 8.40 7.48 1r6eA20 ALA 100 HA 0.29 -0.06 0.33 -0.75 4.34 4.15 1r6eA20 ALA 100 HB3 0.12 0.08 0.17 -0.04 1.41 1.73 1r6eA20 SER 101 H -0.05 0.26 -0.73 -0.55 8.46 7.40 1r6eA20 SER 101 HA -0.01 0.06 0.53 -0.75 4.49 4.32 1r6eA20 SER 101 HB2 -0.04 0.12 0.09 -0.04 3.95 4.08 1r6eA20 SER 101 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 1r6eA20 LYS 102 H -0.08 0.56 0.09 -0.55 8.42 8.43 1r6eA20 LYS 102 HA -0.03 0.07 0.62 -0.75 4.32 4.23 1r6eA20 LYS 102 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 1r6eA20 LYS 102 HB3 -0.10 0.15 0.23 -0.04 1.79 2.04 1r6eA20 LYS 102 HG2 -0.06 0.01 -0.35 -0.04 1.46 1.02 1r6eA20 LYS 102 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.34 1r6eA20 LYS 102 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1r6eA20 LYS 102 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1r6eA20 LYS 102 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 1r6eA20 LYS 102 HE3 -0.15 0.09 -0.04 -0.04 2.99 2.84 1r6eA20 ASP 103 H -0.05 0.79 0.05 -0.55 8.40 8.63 1r6eA20 ASP 103 HA 0.03 0.18 0.90 -0.75 4.63 4.99 1r6eA20 ASP 103 HB2 -0.01 0.23 0.23 -0.04 2.71 3.11 1r6eA20 ASP 103 HB3 0.17 -0.40 0.15 -0.04 2.70 2.57 1r6eA20 PRO 104 HA 0.05 0.24 0.41 -0.51 4.44 4.64 1r6eA20 PRO 104 HB2 0.03 0.00 0.08 -0.04 2.28 2.35 1r6eA20 PRO 104 HB3 0.03 0.12 0.09 -0.04 2.02 2.21 1r6eA20 PRO 104 HG2 0.03 -0.03 0.04 -0.04 2.03 2.04 1r6eA20 PRO 104 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1r6eA20 PRO 104 HD2 0.03 0.03 0.29 -0.04 3.68 3.99 1r6eA20 PRO 104 HD3 0.02 0.39 -0.02 -0.04 3.65 4.01 1r6eA20 ALA 105 H 0.08 0.02 -0.52 -0.55 8.40 7.43 1r6eA20 ALA 105 HA 0.04 0.20 0.71 -0.75 4.34 4.54 1r6eA20 ALA 105 HB3 0.05 0.03 0.03 -0.04 1.41 1.49 1r6eA20 TYR 106 H 0.19 -0.01 -0.13 -0.55 8.29 7.79 1r6eA20 TYR 106 HA 0.04 0.03 0.33 -0.75 4.56 4.21 1r6eA20 TYR 106 HB2 0.03 -0.04 0.10 -0.04 3.06 3.10 1r6eA20 TYR 106 HB3 0.02 0.42 -0.01 -0.04 2.98 3.37 1r6eA20 TYR 106 HD2 0.03 0.05 -0.33 -0.04 7.15 6.87 1r6eA20 TYR 106 HE2 0.04 0.26 0.05 -0.04 6.85 7.16 1r6eA20 ALA 107 H 0.22 0.60 -0.23 -0.55 8.40 8.45 1r6eA20 ALA 107 HA 0.17 0.02 0.40 -0.75 4.34 4.18 1r6eA20 ALA 107 HB3 0.09 0.11 0.16 -0.04 1.41 1.74 1r6eA20 ARG 108 H 0.06 0.24 -0.39 -0.55 8.46 7.83 1r6eA20 ARG 108 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1r6eA20 ARG 108 HB2 0.02 0.09 0.20 -0.04 1.90 2.17 1r6eA20 ARG 108 HB3 0.02 -0.04 0.11 -0.04 1.80 1.84 1r6eA20 ARG 108 HG2 0.04 -0.07 0.16 -0.04 1.67 1.76 1r6eA20 ARG 108 HG3 0.03 0.12 0.27 -0.04 1.67 2.05 1r6eA20 ARG 108 HD2 0.02 -0.01 0.07 -0.04 3.22 3.27 1r6eA20 ARG 108 HD3 0.02 -0.04 0.08 -0.04 3.22 3.23 1r6eA20 GLN 109 H -0.01 0.50 -0.40 -0.55 8.47 8.01 1r6eA20 GLN 109 HA -0.02 0.06 0.57 -0.75 4.36 4.22 1r6eA20 GLN 109 HB2 -0.12 0.13 0.21 -0.04 2.15 2.32 1r6eA20 GLN 109 HB3 -0.12 -0.08 0.01 -0.04 2.02 1.79 1r6eA20 GLN 109 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.30 1r6eA20 GLN 109 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.25 1r6eA20 GLN 109 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.85 1r6eA20 GLN 109 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 1r6eA20 THR 110 H -0.12 0.92 0.16 -0.55 8.28 8.69 1r6eA20 THR 110 HA 0.37 -0.11 0.41 -0.75 4.39 4.31 1r6eA20 THR 110 HB -0.38 0.00 0.14 -0.04 4.32 4.04 1r6eA20 THR 110 HG23 0.09 0.07 -0.08 -0.04 1.22 1.26 1r6eA20 CYS 111 H 0.09 0.33 -0.60 -0.55 8.50 7.78 1r6eA20 CYS 111 HA 0.52 0.06 0.60 -0.75 4.58 5.01 1r6eA20 CYS 111 HB2 0.10 0.14 0.17 -0.04 2.97 3.34 1r6eA20 CYS 111 HB3 0.16 -0.01 -0.03 -0.04 2.97 3.04 1r6eA20 GLU 112 H 0.06 0.31 -0.02 -0.55 8.60 8.40 1r6eA20 GLU 112 HA -0.09 0.15 0.71 -0.75 4.29 4.31 1r6eA20 GLU 112 HB2 -0.00 0.22 0.30 -0.04 2.09 2.57 1r6eA20 GLU 112 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 1r6eA20 GLU 112 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1r6eA20 GLU 112 HG3 -0.07 0.04 -0.06 -0.04 2.34 2.20 1r6eA20 ALA 113 H 0.05 0.69 0.20 -0.55 8.40 8.79 1r6eA20 ALA 113 HA 0.02 0.17 0.49 -0.75 4.34 4.27 1r6eA20 ALA 113 HB3 -0.05 -0.05 0.09 -0.04 1.41 1.36 1r6eA20 ILE 114 H 0.26 0.31 -0.67 -0.55 8.25 7.60 1r6eA20 ILE 114 HA 0.69 -0.05 0.42 -0.75 4.18 4.49 1r6eA20 ILE 114 HB 0.31 0.11 0.13 -0.04 1.89 2.40 1r6eA20 ILE 114 HG12 0.51 0.02 -0.06 -0.04 1.49 1.92 1r6eA20 ILE 114 HG13 0.14 0.02 -0.30 -0.04 1.21 1.03 1r6eA20 ILE 114 HG23 0.19 0.03 -0.08 -0.04 0.93 1.03 1r6eA20 ILE 114 HD13 0.21 -0.06 -0.07 -0.04 0.88 0.92 1r6eA20 LEU 115 H -0.02 0.40 -0.18 -0.55 8.37 8.02 1r6eA20 LEU 115 HA 0.20 -0.01 0.48 -0.75 4.35 4.27 1r6eA20 LEU 115 HB2 -0.43 0.20 0.10 -0.04 1.64 1.47 1r6eA20 LEU 115 HB3 -1.00 -0.02 0.05 -0.04 1.64 0.63 1r6eA20 LEU 115 HG -0.28 -0.20 -0.09 -0.04 1.64 1.03 1r6eA20 LEU 115 HD13 -1.00 0.13 0.06 -0.04 0.93 0.07 1r6eA20 LEU 115 HD23 -0.16 -0.05 -0.25 -0.04 0.89 0.39 1r6eA20 SER 116 H 0.06 0.25 -0.59 -0.55 8.46 7.64 1r6eA20 SER 116 HA 0.23 0.08 0.48 -0.75 4.49 4.52 1r6eA20 SER 116 HB2 0.05 -0.02 0.10 -0.04 3.95 4.04 1r6eA20 SER 116 HB3 0.02 0.51 0.25 -0.04 3.93 4.67 1r6eA20 ALA 117 H 0.16 0.27 -0.72 -0.55 8.40 7.57 1r6eA20 ALA 117 HA 0.05 -0.04 0.49 -0.75 4.34 4.09 1r6eA20 ALA 117 HB3 0.13 0.05 0.27 -0.04 1.41 1.82 1r6eA20 VAL 118 H 0.20 0.48 -0.03 -0.55 8.24 8.34 1r6eA20 VAL 118 HA 0.10 -0.00 0.40 -0.75 4.13 3.87 1r6eA20 VAL 118 HB 0.12 -0.04 0.09 -0.04 2.12 2.25 1r6eA20 VAL 118 HG13 0.18 0.10 0.10 -0.04 0.97 1.30 1r6eA20 VAL 118 HG23 0.42 -0.01 0.10 -0.04 0.95 1.41 1r6eA20 TYR 119 H 0.32 0.39 -0.51 -0.55 8.29 7.93 1r6eA20 TYR 119 HA 0.03 -0.01 0.33 -0.75 4.56 4.16 1r6eA20 TYR 119 HB2 0.19 0.05 0.09 -0.04 3.06 3.35 1r6eA20 TYR 119 HB3 0.09 0.07 0.14 -0.04 2.98 3.25 1r6eA20 TYR 119 HD2 -0.01 0.02 0.03 -0.04 7.15 7.15 1r6eA20 TYR 119 HE2 -0.07 0.05 -0.04 -0.04 6.85 6.75 1r6eA20 SER 120 H -0.06 0.52 -0.28 -0.55 8.46 8.09 1r6eA20 SER 120 HA -0.64 0.03 0.47 -0.75 4.49 3.60 1r6eA20 SER 120 HB2 -0.22 0.15 0.13 -0.04 3.95 3.97 1r6eA20 SER 120 HB3 -0.08 -0.02 0.21 -0.04 3.93 4.00 1r6eA20 ASN 121 H -0.02 1.13 0.03 -0.55 8.53 9.12 1r6eA20 ASN 121 HA -0.01 0.01 0.41 -0.75 4.76 4.41 1r6eA20 ASN 121 HB2 0.04 -0.01 0.23 -0.04 2.88 3.10 1r6eA20 ASN 121 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 1r6eA20 ASN 121 HD21 -0.00 0.10 0.06 -0.04 7.03 7.15 1r6eA20 ASN 121 HD22 0.01 -0.12 -0.07 -0.04 7.74 7.53 1r6eA20 ASN 122 H 0.01 0.88 -0.31 -0.55 8.53 8.57 1r6eA20 ASN 122 HA 0.12 -0.08 0.40 -0.75 4.76 4.45 1r6eA20 ASN 122 HB2 0.06 0.38 0.27 -0.04 2.88 3.55 1r6eA20 ASN 122 HB3 0.34 -0.02 0.02 -0.04 2.79 3.08 1r6eA20 ASN 122 HD21 0.08 -0.05 -0.06 -0.04 7.03 6.96 1r6eA20 ASN 122 HD22 0.08 -0.07 -0.16 -0.04 7.74 7.54 1r6eA20 LYS 123 H -0.07 0.47 -0.22 -0.55 8.42 8.04 1r6eA20 LYS 123 HA 0.40 -0.03 0.38 -0.75 4.32 4.31 1r6eA20 LYS 123 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 1r6eA20 LYS 123 HB3 -0.28 0.15 0.21 -0.04 1.79 1.83 1r6eA20 LYS 123 HG2 -0.04 -0.03 -0.31 -0.04 1.46 1.04 1r6eA20 LYS 123 HG3 -0.08 -0.05 -0.02 -0.04 1.46 1.27 1r6eA20 LYS 123 HD2 -0.23 -0.03 0.00 -0.04 1.69 1.39 1r6eA20 LYS 123 HD3 -0.23 0.23 0.21 -0.04 1.68 1.86 1r6eA20 LYS 123 HE2 -0.05 -0.06 -0.28 -0.04 2.99 2.56 1r6eA20 LYS 123 HE3 -0.07 -0.04 -0.08 -0.04 2.99 2.76 1r6eA20 ASP 124 H -0.01 0.29 -0.78 -0.55 8.40 7.35 1r6eA20 ASP 124 HA -0.01 0.07 0.59 -0.75 4.63 4.52 1r6eA20 ASP 124 HB2 -0.03 -0.01 -0.01 -0.04 2.71 2.62 1r6eA20 ASP 124 HB3 -0.02 0.01 0.34 -0.04 2.70 2.99 1r6eA20 GLN 125 H -0.01 1.42 0.32 -0.55 8.47 9.66 1r6eA20 GLN 125 HA -0.03 0.03 0.43 -0.75 4.36 4.04 1r6eA20 GLN 125 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 1r6eA20 GLN 125 HB3 0.00 0.37 0.14 -0.04 2.02 2.49 1r6eA20 GLN 125 HG2 -0.06 0.06 -0.08 -0.04 2.40 2.28 1r6eA20 GLN 125 HG3 -0.03 -0.04 -0.14 -0.04 2.39 2.14 1r6eA20 GLN 125 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.90 1r6eA20 GLN 125 HE22 0.03 -0.04 0.00 -0.04 7.69 7.64 1r6eA20 CYS 126 H -0.09 0.68 0.07 -0.55 8.50 8.61 1r6eA20 CYS 126 HA -0.22 0.06 0.44 -0.75 4.58 4.10 1r6eA20 CYS 126 HB2 -0.71 -0.03 0.20 -0.04 2.97 2.39 1r6eA20 CYS 126 HB3 -0.62 -0.01 0.13 -0.04 2.97 2.42 1r6eA20 CYS 127 H -0.08 0.28 -0.36 -0.55 8.50 7.78 1r6eA20 CYS 127 HA -0.05 -0.09 0.32 -0.75 4.58 4.00 1r6eA20 CYS 127 HB2 0.00 0.09 0.19 -0.04 2.97 3.21 1r6eA20 CYS 127 HB3 -0.01 0.14 0.11 -0.04 2.97 3.16 1r6eA20 LYS 128 H -0.04 0.36 -0.69 -0.55 8.42 7.49 1r6eA20 LYS 128 HA -0.00 -0.01 0.37 -0.75 4.32 3.93 1r6eA20 LYS 128 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 1r6eA20 LYS 128 HB3 -0.04 0.20 0.22 -0.04 1.79 2.13 1r6eA20 LYS 128 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 1r6eA20 LYS 128 HG3 -0.04 0.00 -0.33 -0.04 1.46 1.06 1r6eA20 LYS 128 HD2 0.00 0.01 0.07 -0.04 1.69 1.73 1r6eA20 LYS 128 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1r6eA20 LYS 128 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1r6eA20 LYS 128 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.84 1r6eA20 LEU 129 H -0.05 0.40 -0.13 -0.55 8.37 8.05 1r6eA20 LEU 129 HA -0.02 0.09 0.59 -0.75 4.35 4.25 1r6eA20 LEU 129 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1r6eA20 LEU 129 HB3 -0.04 -0.01 0.10 -0.04 1.64 1.65 1r6eA20 LEU 129 HG -0.06 0.06 0.00 -0.04 1.64 1.61 1r6eA20 LEU 129 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1r6eA20 LEU 129 HD23 -0.08 0.04 0.16 -0.04 0.89 0.97 1r6eA20 LEU 130 H -0.05 0.47 -0.13 -0.55 8.37 8.11 1r6eA20 LEU 130 HA -0.01 0.08 0.45 -0.75 4.35 4.12 1r6eA20 LEU 130 HB2 -0.05 0.02 0.16 -0.04 1.64 1.73 1r6eA20 LEU 130 HB3 -0.01 -0.14 -0.09 -0.04 1.64 1.35 1r6eA20 LEU 130 HG -0.11 0.27 -0.06 -0.04 1.64 1.70 1r6eA20 LEU 130 HD13 -0.10 -0.05 -0.21 -0.04 0.93 0.52 1r6eA20 LEU 130 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1r6eA20 ILE 131 H -0.01 0.75 -0.19 -0.55 8.25 8.25 1r6eA20 ILE 131 HA 0.00 -0.03 0.38 -0.75 4.18 3.79 1r6eA20 ILE 131 HB 0.00 0.32 0.17 -0.04 1.89 2.34 1r6eA20 ILE 131 HG12 0.01 -0.02 0.03 -0.04 1.49 1.46 1r6eA20 ILE 131 HG13 0.00 -0.01 0.12 -0.04 1.21 1.28 1r6eA20 ILE 131 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1r6eA20 ILE 131 HD13 0.00 -0.03 0.01 -0.04 0.88 0.83 1r6eA20 SER 132 H -0.01 0.22 -1.03 -0.55 8.46 7.09 1r6eA20 SER 132 HA 0.00 0.10 0.65 -0.75 4.49 4.48 1r6eA20 SER 132 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.91 1r6eA20 SER 132 HB3 -0.01 0.26 0.17 -0.04 3.93 4.32 1r6eA20 LYS 133 H -0.00 0.24 -0.02 -0.55 8.42 8.08 1r6eA20 LYS 133 HA -0.00 0.12 0.68 -0.75 4.32 4.37 1r6eA20 LYS 133 HB2 0.00 -0.10 0.02 -0.04 1.87 1.75 1r6eA20 LYS 133 HB3 -0.00 0.00 0.08 -0.04 1.79 1.82 1r6eA20 LYS 133 HG2 -0.01 0.16 0.22 -0.04 1.46 1.79 1r6eA20 LYS 133 HG3 -0.01 0.04 0.02 -0.04 1.46 1.48 1r6eA20 LYS 133 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1r6eA20 LYS 133 HD3 -0.01 -0.01 -0.37 -0.04 1.68 1.26 1r6eA20 LYS 133 HE2 -0.02 0.17 0.02 -0.04 2.99 3.12 1r6eA20 LYS 133 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1r6eA20 GLY 134 H 0.00 0.38 -0.04 -0.55 8.43 8.23 1r6eA20 GLY 134 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 1r6eA20 GLY 134 HA3 0.01 0.08 0.51 -0.51 4.01 4.09 1r6eA20 VAL 135 H 0.02 0.17 -0.02 -0.55 8.24 7.86 1r6eA20 VAL 135 HA 0.03 0.16 0.37 -0.75 4.13 3.93 1r6eA20 VAL 135 HB 0.02 0.05 0.09 -0.04 2.12 2.24 1r6eA20 VAL 135 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 1r6eA20 VAL 135 HG23 0.06 0.06 0.05 -0.04 0.95 1.08 1r6eA20 SER 136 H 0.11 0.21 0.01 -0.55 8.46 8.25 1r6eA20 SER 136 HA 0.06 0.15 0.82 -0.75 4.49 4.78 1r6eA20 SER 136 HB2 0.16 -0.02 0.22 -0.04 3.95 4.26 1r6eA20 SER 136 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 1r6eA20 ILE 137 H 0.05 0.26 0.01 -0.55 8.25 8.02 1r6eA20 ILE 137 HA -0.01 0.12 0.50 -0.75 4.18 4.05 1r6eA20 ILE 137 HB 0.01 0.04 0.02 -0.04 1.89 1.91 1r6eA20 ILE 137 HG12 0.08 0.00 -0.35 -0.04 1.49 1.19 1r6eA20 ILE 137 HG13 0.37 -0.06 0.03 -0.04 1.21 1.50 1r6eA20 ILE 137 HG23 0.03 0.00 0.04 -0.04 0.93 0.96 1r6eA20 ILE 137 HD13 0.06 0.01 0.08 -0.04 0.88 0.98 1r6eA20 THR 138 H 0.04 0.09 -0.11 -0.55 8.28 7.76 1r6eA20 THR 138 HA 0.01 0.06 0.35 -0.75 4.39 4.05 1r6eA20 THR 138 HB 0.04 0.04 0.08 -0.04 4.32 4.43 1r6eA20 THR 138 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1r6eA20 PRO 139 HA 0.07 0.11 0.38 -0.51 4.44 4.48 1r6eA20 PRO 139 HB2 0.34 0.06 -0.00 -0.04 2.28 2.64 1r6eA20 PRO 139 HB3 0.14 0.04 0.08 -0.04 2.02 2.23 1r6eA20 PRO 139 HG2 0.37 0.25 0.11 -0.04 2.03 2.72 1r6eA20 PRO 139 HG3 0.19 0.03 0.06 -0.04 2.03 2.27 1r6eA20 PRO 139 HD2 0.08 -0.16 -0.75 -0.04 3.68 2.82 1r6eA20 PRO 139 HD3 0.08 0.13 0.00 -0.04 3.65 3.82 1r6eA20 PHE 140 H -0.16 0.21 -0.36 -0.55 8.34 7.49 1r6eA20 PHE 140 HA -0.56 0.05 0.50 -0.75 4.62 3.86 1r6eA20 PHE 140 HB2 -2.97 0.04 0.14 -0.04 3.15 0.32 1r6eA20 PHE 140 HB3 -0.78 0.02 0.26 -0.04 3.06 2.53 1r6eA20 PHE 140 HD2 -0.23 0.05 -0.03 -0.04 7.28 7.03 1r6eA20 PHE 140 HE2 -0.09 -0.04 -0.45 -0.04 7.38 6.76 1r6eA20 PHE 140 HZ -0.08 -0.12 -0.16 -0.04 7.32 6.92 1r6eA20 LEU 141 H -0.12 1.06 0.04 -0.55 8.37 8.81 1r6eA20 LEU 141 HA -0.45 -0.05 0.37 -0.75 4.35 3.47 1r6eA20 LEU 141 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 1r6eA20 LEU 141 HB3 -0.04 0.14 0.12 -0.04 1.64 1.81 1r6eA20 LEU 141 HG -0.05 -0.03 0.07 -0.04 1.64 1.59 1r6eA20 LEU 141 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 1r6eA20 LEU 141 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 1r6eA20 LYS 142 H -0.09 0.52 -0.40 -0.55 8.42 7.90 1r6eA20 LYS 142 HA 0.02 -0.05 0.40 -0.75 4.32 3.94 1r6eA20 LYS 142 HB2 0.01 -0.01 0.17 -0.04 1.87 2.01 1r6eA20 LYS 142 HB3 0.01 0.37 0.20 -0.04 1.79 2.33 1r6eA20 LYS 142 HG2 0.04 -0.09 0.14 -0.04 1.46 1.51 1r6eA20 LYS 142 HG3 0.03 0.01 0.07 -0.04 1.46 1.54 1r6eA20 LYS 142 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 1r6eA20 LYS 142 HD3 0.02 0.07 -0.36 -0.04 1.68 1.36 1r6eA20 LYS 142 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1r6eA20 LYS 142 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1r6eA20 GLU 143 H -0.17 0.41 -0.34 -0.55 8.60 7.96 1r6eA20 GLU 143 HA -0.03 0.02 0.53 -0.75 4.29 4.06 1r6eA20 GLU 143 HB2 -0.17 0.24 0.34 -0.04 2.09 2.46 1r6eA20 GLU 143 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 1r6eA20 GLU 143 HG2 0.06 -0.04 0.07 -0.04 2.34 2.39 1r6eA20 GLU 143 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 1r6eA20 ILE 144 H -0.42 0.49 0.08 -0.55 8.25 7.85 1r6eA20 ILE 144 HA -0.09 -0.03 0.41 -0.75 4.18 3.71 1r6eA20 ILE 144 HB 0.40 -0.01 0.03 -0.04 1.89 2.27 1r6eA20 ILE 144 HG12 -0.28 0.34 0.30 -0.04 1.49 1.80 1r6eA20 ILE 144 HG13 -0.11 -0.01 0.11 -0.04 1.21 1.15 1r6eA20 ILE 144 HG23 -0.11 -0.01 0.11 -0.04 0.93 0.88 1r6eA20 ILE 144 HD13 -1.49 -0.05 -0.22 -0.04 0.88 -0.93 1r6eA20 GLY 145 H 0.02 0.51 -0.47 -0.55 8.43 7.94 1r6eA20 GLY 145 HA2 0.24 -0.07 0.26 -0.51 4.01 3.93 1r6eA20 GLY 145 HA3 0.37 0.30 0.26 -0.51 4.01 4.43 1r6eA20 GLU 146 H 0.02 0.58 -0.51 -0.55 8.60 8.14 1r6eA20 GLU 146 HA -0.12 0.03 0.43 -0.75 4.29 3.87 1r6eA20 GLU 146 HB2 -0.02 0.16 0.34 -0.04 2.09 2.52 1r6eA20 GLU 146 HB3 -0.02 -0.12 0.23 -0.04 1.99 2.04 1r6eA20 GLU 146 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1r6eA20 GLU 146 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.19 1r6eA20 ALA 147 H 0.00 0.43 0.05 -0.55 8.40 8.34 1r6eA20 ALA 147 HA 0.17 0.02 0.39 -0.75 4.34 4.16 1r6eA20 ALA 147 HB3 -0.20 0.04 0.09 -0.04 1.41 1.29 1r6eA20 ALA 148 H 0.17 0.72 -0.41 -0.55 8.40 8.33 1r6eA20 ALA 148 HA 0.15 -0.03 0.32 -0.75 4.34 4.03 1r6eA20 ALA 148 HB3 0.04 -0.03 0.04 -0.04 1.41 1.41 1r6eA20 GLN 149 H -0.01 0.43 -0.61 -0.55 8.47 7.74 1r6eA20 GLN 149 HA -0.16 0.01 0.66 -0.75 4.36 4.12 1r6eA20 GLN 149 HB2 -1.52 0.03 0.05 -0.04 2.15 0.67 1r6eA20 GLN 149 HB3 -0.37 0.11 0.28 -0.04 2.02 2.00 1r6eA20 GLN 149 HG2 -0.47 -0.05 -0.03 -0.04 2.40 1.81 1r6eA20 GLN 149 HG3 -0.26 -0.00 -0.21 -0.04 2.39 1.87 1r6eA20 GLN 149 HE21 -0.14 0.03 0.25 -0.04 6.97 7.07 1r6eA20 GLN 149 HE22 -0.07 -0.05 0.06 -0.04 7.69 7.59 1r6eA20 ASN 150 H -0.03 0.59 0.07 -0.55 8.53 8.62 1r6eA20 ASN 150 HA -0.05 0.10 0.61 -0.75 4.76 4.68 1r6eA20 ASN 150 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.84 1r6eA20 ASN 150 HB3 -0.01 0.22 0.13 -0.04 2.79 3.09 1r6eA20 ASN 150 HD21 0.06 -0.04 -0.08 -0.04 7.03 6.92 1r6eA20 ASN 150 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1r6eA20 ALA 151 H 0.04 0.61 0.03 -0.55 8.40 8.53 1r6eA20 ALA 151 HA -0.16 0.01 0.43 -0.75 4.34 3.87 1r6eA20 ALA 151 HB3 -0.57 -0.01 0.10 -0.04 1.41 0.88 1r6eA20 GLY 152 H -0.06 0.09 -0.86 -0.55 8.43 7.05 1r6eA20 GLY 152 HA2 -0.04 0.03 0.20 -0.51 4.01 3.69 1r6eA20 GLY 152 HA3 -0.07 0.18 0.75 -0.51 4.01 4.36 1r6eA20 LEU 153 H -0.06 0.07 -0.27 -0.55 8.37 7.56 1r6eA20 LEU 153 HA -0.03 0.22 0.95 -0.75 4.35 4.73 1r6eA20 LEU 153 HB2 -0.07 -0.13 0.08 -0.04 1.64 1.47 1r6eA20 LEU 153 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.51 1r6eA20 LEU 153 HG -0.11 0.04 -0.00 -0.04 1.64 1.52 1r6eA20 LEU 153 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1r6eA20 LEU 153 HD23 -0.28 0.01 -0.13 -0.04 0.89 0.45 1r6eA20 PRO 154 HA 0.31 0.21 0.71 -0.51 4.44 5.16 1r6eA20 PRO 154 HB2 0.31 -0.02 0.05 -0.04 2.28 2.59 1r6eA20 PRO 154 HB3 0.28 0.10 0.13 -0.04 2.02 2.49 1r6eA20 PRO 154 HG2 0.06 0.01 -0.01 -0.04 2.03 2.05 1r6eA20 PRO 154 HG3 0.03 0.13 0.01 -0.04 2.03 2.16 1r6eA20 PRO 154 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1r6eA20 PRO 154 HD3 0.01 0.16 -0.70 -0.04 3.65 3.07 1r6eA20 GLY 155 H -0.02 0.15 0.22 -0.55 8.43 8.23 1r6eA20 GLY 155 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 1r6eA20 GLY 155 HA3 -0.06 0.09 0.66 -0.51 4.01 4.19 1r6eA20 GLU 156 H -0.45 0.30 0.27 -0.55 8.60 8.16 1r6eA20 GLU 156 HA -0.12 0.17 0.95 -0.75 4.29 4.54 1r6eA20 GLU 156 HB2 -0.35 0.22 -0.22 -0.04 2.09 1.70 1r6eA20 GLU 156 HB3 -0.25 -0.11 -0.06 -0.04 1.99 1.52 1r6eA20 GLU 156 HG2 -0.10 0.07 0.05 -0.04 2.34 2.32 1r6eA20 GLU 156 HG3 -0.12 0.12 -0.14 -0.04 2.34 2.15 1r6eA20 ILE 157 H -0.06 0.27 0.16 -0.55 8.25 8.07 1r6eA20 ILE 157 HA -0.01 0.35 0.83 -0.75 4.18 4.60 1r6eA20 ILE 157 HB 0.06 -0.07 -0.67 -0.04 1.89 1.17 1r6eA20 ILE 157 HG12 0.14 0.30 0.01 -0.04 1.49 1.90 1r6eA20 ILE 157 HG13 0.28 -0.03 -0.02 -0.04 1.21 1.40 1r6eA20 ILE 157 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 1r6eA20 ILE 157 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 1r6eA20 LYS 158 H 0.02 0.40 0.12 -0.55 8.42 8.40 1r6eA20 LYS 158 HA 0.00 0.19 0.71 -0.75 4.32 4.47 1r6eA20 LYS 158 HB2 0.00 -0.07 0.15 -0.04 1.87 1.91 1r6eA20 LYS 158 HB3 -0.01 0.13 0.03 -0.04 1.79 1.90 1r6eA20 LYS 158 HG2 -0.02 -0.04 -0.46 -0.04 1.46 0.89 1r6eA20 LYS 158 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1r6eA20 LYS 158 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1r6eA20 LYS 158 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.62 1r6eA20 LYS 158 HE2 -0.03 -0.00 -0.18 -0.04 2.99 2.73 1r6eA20 LYS 158 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.86 1r6eA20 ASN 159 H 0.01 0.17 0.07 -0.55 8.53 8.24 1r6eA20 ASN 159 HA 0.01 0.12 0.46 -0.75 4.76 4.60 1r6eA20 ASN 159 HB2 0.01 -0.03 0.17 -0.04 2.88 2.99 1r6eA20 ASN 159 HB3 0.01 0.04 0.21 -0.04 2.79 3.02 1r6eA20 ASN 159 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 1r6eA20 ASN 159 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1r6eA20 GLY 160 H 0.02 0.70 0.14 -0.55 8.43 8.74 1r6eA20 GLY 160 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 1r6eA20 GLY 160 HA3 0.02 0.05 0.40 -0.51 4.01 3.98 1r6eA20 VAL 161 H 0.04 -0.03 -0.46 -0.55 8.24 7.24 1r6eA20 VAL 161 HA 0.06 0.22 0.79 -0.75 4.13 4.45 1r6eA20 VAL 161 HB 0.03 0.11 -0.37 -0.04 2.12 1.84 1r6eA20 VAL 161 HG13 0.01 -0.07 -0.29 -0.04 0.97 0.58 1r6eA20 VAL 161 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 1r6eA20 PHE 162 H 0.17 0.25 0.14 -0.55 8.34 8.36 1r6eA20 PHE 162 HA -0.03 0.25 1.12 -0.75 4.62 5.21 1r6eA20 PHE 162 HB2 -0.03 -0.02 -0.01 -0.04 3.15 3.05 1r6eA20 PHE 162 HB3 -0.03 -0.04 0.02 -0.04 3.06 2.97 1r6eA20 PHE 162 HD2 -0.05 -0.10 -0.16 -0.04 7.28 6.92 1r6eA20 PHE 162 HE2 -0.09 -0.15 -0.10 -0.04 7.38 7.00 1r6eA20 PHE 162 HZ -0.10 0.23 -0.38 -0.04 7.32 7.04 1r6eA20 THR 163 H -0.95 0.83 0.27 -0.55 8.28 7.89 1r6eA20 THR 163 HA -0.50 0.15 0.79 -0.75 4.39 4.07 1r6eA20 THR 163 HB -0.26 -0.14 -0.15 -0.04 4.32 3.73 1r6eA20 THR 163 HG23 -0.21 0.03 -0.18 -0.04 1.22 0.82 1r6eA20 PRO 164 HA -0.22 0.14 0.60 -0.51 4.44 4.45 1r6eA20 PRO 164 HB2 -0.24 -0.02 -0.15 -0.04 2.28 1.82 1r6eA20 PRO 164 HB3 -0.22 0.02 0.15 -0.04 2.02 1.93 1r6eA20 PRO 164 HG2 -0.86 0.02 0.01 -0.04 2.03 1.17 1r6eA20 PRO 164 HG3 -1.43 -0.02 0.02 -0.04 2.03 0.56 1r6eA20 PRO 164 HD2 -1.17 0.08 0.16 -0.04 3.68 2.70 1r6eA20 PRO 164 HD3 -0.80 0.11 0.07 -0.04 3.65 2.99 1r6eA20 GLY 165 H -0.10 0.28 -0.52 -0.55 8.43 7.55 1r6eA20 GLY 165 HA2 -0.12 0.04 0.22 -0.51 4.01 3.65 1r6eA20 GLY 165 HA3 -0.06 0.29 0.09 -0.51 4.01 3.81 1r6eA20 GLY 166 H -0.05 0.15 -0.10 -0.55 8.43 7.88 1r6eA20 GLY 166 HA2 -0.03 0.08 0.37 -0.51 4.01 3.91 1r6eA20 GLY 166 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 1r6eA20 ALA 167 H -0.04 0.95 -0.21 -0.55 8.40 8.55 1r6eA20 ALA 167 HA 0.05 0.00 0.80 -0.75 4.34 4.44 1r6eA20 ALA 167 HB3 0.02 -0.00 -0.10 -0.04 1.41 1.28 1r6eA20 GLY 168 H 0.01 0.06 -0.08 -0.55 8.43 7.87 1r6eA20 GLY 168 HA2 -0.01 0.25 0.66 -0.51 4.01 4.40 1r6eA20 GLY 168 HA3 -0.05 -0.09 0.29 -0.51 4.01 3.65 1r6eA20 ALA 169 H -0.07 0.13 -0.08 -0.55 8.40 7.84 1r6eA20 ALA 169 HA -0.04 0.25 0.80 -0.75 4.34 4.60 1r6eA20 ALA 169 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1r6eA20 ASN 170 H -0.08 0.20 -0.22 -0.55 8.53 7.88 1r6eA20 ASN 170 HA -0.21 0.05 0.38 -0.75 4.76 4.23 1r6eA20 ASN 170 HB2 -0.03 0.05 -0.48 -0.04 2.88 2.38 1r6eA20 ASN 170 HB3 -0.05 -0.02 0.29 -0.04 2.79 2.98 1r6eA20 ASN 170 HD21 -0.00 -0.07 0.09 -0.04 7.03 7.01 1r6eA20 ASN 170 HD22 0.23 0.08 0.06 -0.04 7.74 8.07 1r6eA20 PRO 171 HA -0.24 0.14 0.28 -0.51 4.44 4.11 1r6eA20 PRO 171 HB2 -0.40 0.08 -0.05 -0.04 2.28 1.87 1r6eA20 PRO 171 HB3 -0.29 0.05 0.02 -0.04 2.02 1.76 1r6eA20 PRO 171 HG2 -2.08 0.03 -0.06 -0.04 2.03 -0.12 1r6eA20 PRO 171 HG3 -0.45 0.10 -0.08 -0.04 2.03 1.56 1r6eA20 PRO 171 HD2 -0.80 0.13 0.09 -0.04 3.68 3.06 1r6eA20 PRO 171 HD3 -0.34 0.07 0.02 -0.04 3.65 3.37 1r6eA20 PHE 172 H -1.10 -0.02 -0.40 -0.55 8.34 6.28 1r6eA20 PHE 172 HA 0.02 0.24 0.73 -0.75 4.62 4.86 1r6eA20 PHE 172 HB2 0.01 0.00 -0.01 -0.04 3.15 3.11 1r6eA20 PHE 172 HB3 0.02 0.07 0.03 -0.04 3.06 3.14 1r6eA20 PHE 172 HD2 0.01 0.04 -0.04 -0.04 7.28 7.25 1r6eA20 PHE 172 HE2 -0.03 0.03 0.02 -0.04 7.38 7.36 1r6eA20 PHE 172 HZ 0.03 0.04 -0.06 -0.04 7.32 7.29 1r6eA20 VAL 173 H 0.11 0.01 -0.04 -0.55 8.24 7.77 1r6eA20 VAL 173 HA 0.04 0.02 0.35 -0.75 4.13 3.79 1r6eA20 VAL 173 HB 0.03 0.04 0.12 -0.04 2.12 2.27 1r6eA20 VAL 173 HG13 0.01 0.07 -0.05 -0.04 0.97 0.96 1r6eA20 VAL 173 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 1r6eA20 VAL 174 H -0.03 0.47 -0.18 -0.55 8.24 7.95 1r6eA20 VAL 174 HA 0.03 0.03 0.34 -0.75 4.13 3.76 1r6eA20 VAL 174 HB -0.05 0.06 0.08 -0.04 2.12 2.17 1r6eA20 VAL 174 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1r6eA20 VAL 174 HG23 -0.03 0.08 0.10 -0.04 0.95 1.06 1r6eA20 PRO 175 HA 0.03 0.07 0.41 -0.51 4.44 4.44 1r6eA20 PRO 175 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 1r6eA20 PRO 175 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1r6eA20 PRO 175 HG2 0.06 0.09 0.09 -0.04 2.03 2.23 1r6eA20 PRO 175 HG3 0.03 0.11 0.10 -0.04 2.03 2.22 1r6eA20 PRO 175 HD2 0.01 -0.02 -0.71 -0.04 3.68 2.91 1r6eA20 PRO 175 HD3 -0.02 0.12 -0.02 -0.04 3.65 3.69 1r6eA20 LEU 176 H 0.04 0.44 -0.42 -0.55 8.37 7.89 1r6eA20 LEU 176 HA -0.00 0.03 0.41 -0.75 4.35 4.03 1r6eA20 LEU 176 HB2 0.03 0.04 0.02 -0.04 1.64 1.70 1r6eA20 LEU 176 HB3 0.03 -0.05 0.32 -0.04 1.64 1.90 1r6eA20 LEU 176 HG -0.10 -0.06 -0.07 -0.04 1.64 1.37 1r6eA20 LEU 176 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1r6eA20 LEU 176 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1r6eA20 ILE 177 H 0.06 1.00 -0.03 -0.55 8.25 8.73 1r6eA20 ILE 177 HA 0.23 -0.06 0.36 -0.75 4.18 3.96 1r6eA20 ILE 177 HB 0.11 0.29 0.14 -0.04 1.89 2.39 1r6eA20 ILE 177 HG12 0.05 -0.07 -0.02 -0.04 1.49 1.41 1r6eA20 ILE 177 HG13 0.11 -0.04 -0.06 -0.04 1.21 1.17 1r6eA20 ILE 177 HG23 0.35 -0.01 -0.17 -0.04 0.93 1.06 1r6eA20 ILE 177 HD13 0.28 0.01 -0.24 -0.04 0.88 0.89 1r6eA20 ALA 178 H 0.06 0.42 -0.31 -0.55 8.40 8.03 1r6eA20 ALA 178 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1r6eA20 ALA 178 HB3 0.02 0.07 0.09 -0.04 1.41 1.54 1r6eA20 SER 179 H 0.06 0.73 -0.26 -0.55 8.46 8.45 1r6eA20 SER 179 HA 0.05 0.03 0.39 -0.75 4.49 4.20 1r6eA20 SER 179 HB2 0.25 0.11 0.21 -0.04 3.95 4.49 1r6eA20 SER 179 HB3 0.34 -0.07 0.04 -0.04 3.93 4.21 1r6eA20 ALA 180 H 0.22 0.53 -0.16 -0.55 8.40 8.44 1r6eA20 ALA 180 HA 0.28 -0.08 0.37 -0.75 4.34 4.15 1r6eA20 ALA 180 HB3 0.45 0.04 0.08 -0.04 1.41 1.94 1r6eA20 SER 181 H -0.29 0.35 -0.69 -0.55 8.46 7.28 1r6eA20 SER 181 HA -1.05 0.06 0.41 -0.75 4.49 3.16 1r6eA20 SER 181 HB2 -0.14 0.11 0.18 -0.04 3.95 4.06 1r6eA20 SER 181 HB3 -0.11 -0.06 0.01 -0.04 3.93 3.73 1r6eA20 ILE 182 H -0.16 0.49 -0.19 -0.55 8.25 7.84 1r6eA20 ILE 182 HA -0.09 0.02 0.44 -0.75 4.18 3.79 1r6eA20 ILE 182 HB -0.07 0.28 0.30 -0.04 1.89 2.36 1r6eA20 ILE 182 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.37 1r6eA20 ILE 182 HG13 -0.05 -0.02 -0.02 -0.04 1.21 1.08 1r6eA20 ILE 182 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.66 1r6eA20 ILE 182 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1r6eA20 LYS 183 H -0.21 0.65 -0.03 -0.55 8.42 8.27 1r6eA20 LYS 183 HA -0.36 0.05 0.51 -0.75 4.32 3.77 1r6eA20 LYS 183 HB2 -0.56 -0.02 -0.03 -0.04 1.87 1.21 1r6eA20 LYS 183 HB3 -0.39 0.00 0.10 -0.04 1.79 1.46 1r6eA20 LYS 183 HG2 -1.49 -0.10 -0.13 -0.04 1.46 -0.30 1r6eA20 LYS 183 HG3 -1.33 0.00 -0.23 -0.04 1.46 -0.14 1r6eA20 LYS 183 HD2 -2.54 0.03 -0.11 -0.04 1.69 -0.97 1r6eA20 LYS 183 HD3 -2.15 -0.11 -0.07 -0.04 1.68 -0.69 1r6eA20 LYS 183 HE2 -0.72 -0.04 -0.06 -0.04 2.99 2.12 1r6eA20 LYS 183 HE3 -0.68 0.06 -0.04 -0.04 2.99 2.29 1r6eA20 TYR 184 H -0.22 0.42 0.02 -0.55 8.29 7.96 1r6eA20 TYR 184 HA 0.04 0.10 0.79 -0.75 4.56 4.73 1r6eA20 TYR 184 HB2 0.20 0.23 0.26 -0.04 3.06 3.72 1r6eA20 TYR 184 HB3 0.39 -0.29 0.11 -0.04 2.98 3.15 1r6eA20 TYR 184 HD2 0.10 -0.00 0.04 -0.04 7.15 7.24 1r6eA20 TYR 184 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 1r6eA20 PRO 185 HA 0.12 0.22 0.37 -0.51 4.44 4.65 1r6eA20 PRO 185 HB2 0.09 -0.01 -0.05 -0.04 2.28 2.27 1r6eA20 PRO 185 HB3 0.04 0.13 0.04 -0.04 2.02 2.19 1r6eA20 PRO 185 HG2 0.14 -0.13 0.10 -0.04 2.03 2.10 1r6eA20 PRO 185 HG3 0.04 0.10 0.05 -0.04 2.03 2.17 1r6eA20 PRO 185 HD2 0.05 0.06 0.31 -0.04 3.68 4.06 1r6eA20 PRO 185 HD3 -0.05 0.36 -0.29 -0.04 3.65 3.63 1r6eA20 HIS 186 H 0.32 0.17 -0.11 -0.55 8.41 8.25 1r6eA20 HIS 186 HA 0.13 0.12 0.40 -0.75 4.63 4.53 1r6eA20 HIS 186 HB2 0.14 0.06 0.13 -0.04 3.26 3.55 1r6eA20 HIS 186 HB3 0.20 -0.12 0.11 -0.04 3.20 3.34 1r6eA20 HIS 186 HD2 0.09 -0.01 -0.18 -0.04 6.97 6.82 1r6eA20 HIS 186 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 1r6eA20 MET 187 H 0.49 0.11 -0.11 -0.55 8.47 8.41 1r6eA20 MET 187 HA 0.26 0.07 0.39 -0.75 4.52 4.49 1r6eA20 MET 187 HB2 0.47 0.05 0.08 -0.04 2.15 2.72 1r6eA20 MET 187 HB3 0.49 -0.01 -0.02 -0.04 2.03 2.45 1r6eA20 MET 187 HG2 0.16 0.04 0.01 -0.04 2.63 2.80 1r6eA20 MET 187 HG3 -0.12 -0.19 0.02 -0.04 2.56 2.23 1r6eA20 MET 187 HE3 0.19 0.03 -0.00 -0.04 2.10 2.27 1r6eA20 PHE 188 H 0.65 0.22 -0.70 -0.55 8.34 7.96 1r6eA20 PHE 188 HA 0.22 -0.01 0.45 -0.75 4.62 4.53 1r6eA20 PHE 188 HB2 0.20 0.28 0.11 -0.04 3.15 3.69 1r6eA20 PHE 188 HB3 0.17 -0.04 0.05 -0.04 3.06 3.20 1r6eA20 PHE 188 HD2 0.29 -0.02 -0.01 -0.04 7.28 7.50 1r6eA20 PHE 188 HE2 0.13 -0.10 -0.05 -0.04 7.38 7.33 1r6eA20 PHE 188 HZ 0.05 -0.10 -0.08 -0.04 7.32 7.15 1r6eA20 ILE 189 H 0.14 0.37 -0.49 -0.55 8.25 7.72 1r6eA20 ILE 189 HA 0.07 0.05 0.37 -0.75 4.18 3.91 1r6eA20 ILE 189 HB -0.06 0.10 0.21 -0.04 1.89 2.09 1r6eA20 ILE 189 HG12 -0.04 -0.07 0.08 -0.04 1.49 1.42 1r6eA20 ILE 189 HG13 0.02 0.33 0.27 -0.04 1.21 1.79 1r6eA20 ILE 189 HG23 -0.05 -0.04 -0.07 -0.04 0.93 0.73 1r6eA20 ILE 189 HD13 -0.41 -0.01 0.12 -0.04 0.88 0.54 1r6eA20 ASN 190 H -0.04 0.17 -0.24 -0.55 8.53 7.87 1r6eA20 ASN 190 HA 0.01 0.11 0.71 -0.75 4.76 4.83 1r6eA20 ASN 190 HB2 -0.07 0.10 0.11 -0.04 2.88 2.98 1r6eA20 ASN 190 HB3 -0.15 -0.15 0.18 -0.04 2.79 2.64 1r6eA20 ASN 190 HD21 -0.04 0.05 0.03 -0.04 7.03 7.03 1r6eA20 ASN 190 HD22 -0.03 0.05 0.03 -0.04 7.74 7.75 1r6eA20 HIS 191 H 0.13 0.28 0.23 -0.55 8.41 8.49 1r6eA20 HIS 191 HA 0.00 0.16 0.36 -0.75 4.63 4.39 1r6eA20 HIS 191 HB2 0.02 0.09 0.12 -0.04 3.26 3.45 1r6eA20 HIS 191 HB3 -0.01 0.02 0.22 -0.04 3.20 3.38 1r6eA20 HIS 191 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 1r6eA20 HIS 191 HE1 -0.02 0.05 -0.05 -0.04 7.75 7.68 1r6eA20 ASN 192 H -0.13 0.09 -0.23 -0.55 8.53 7.72 1r6eA20 ASN 192 HA -0.52 0.13 0.38 -0.75 4.76 3.99 1r6eA20 ASN 192 HB2 -0.13 -0.06 0.07 -0.04 2.88 2.73 1r6eA20 ASN 192 HB3 -0.15 0.06 0.00 -0.04 2.79 2.66 1r6eA20 ASN 192 HD21 0.03 -0.04 0.04 -0.04 7.03 7.03 1r6eA20 ASN 192 HD22 0.11 0.08 0.02 -0.04 7.74 7.91 1r6eA20 GLN 193 H -0.25 0.12 -0.29 -0.55 8.47 7.50 1r6eA20 GLN 193 HA -0.42 0.05 0.50 -0.75 4.36 3.73 1r6eA20 GLN 193 HB2 -0.30 -0.06 0.19 -0.04 2.15 1.95 1r6eA20 GLN 193 HB3 -0.71 0.22 0.09 -0.04 2.02 1.58 1r6eA20 GLN 193 HG2 -0.30 -0.02 0.06 -0.04 2.40 2.10 1r6eA20 GLN 193 HG3 -0.22 0.02 0.07 -0.04 2.39 2.21 1r6eA20 GLN 193 HE21 -0.19 0.09 0.11 -0.04 6.97 6.94 1r6eA20 GLN 193 HE22 -0.00 -0.12 0.07 -0.04 7.69 7.59 1r6eA20 GLN 194 H -0.35 0.76 -0.01 -0.55 8.47 8.33 1r6eA20 GLN 194 HA -0.47 -0.03 0.38 -0.75 4.36 3.49 1r6eA20 GLN 194 HB2 0.18 -0.01 0.08 -0.04 2.15 2.36 1r6eA20 GLN 194 HB3 -0.05 0.19 0.10 -0.04 2.02 2.22 1r6eA20 GLN 194 HG2 0.03 0.11 -0.35 -0.04 2.40 2.14 1r6eA20 GLN 194 HG3 0.26 -0.05 -0.12 -0.04 2.39 2.44 1r6eA20 GLN 194 HE21 0.29 -0.03 0.03 -0.04 6.97 7.22 1r6eA20 GLN 194 HE22 0.20 0.00 -0.02 -0.04 7.69 7.83 1r6eA20 VAL 195 H -0.26 0.68 -0.28 -0.55 8.24 7.83 1r6eA20 VAL 195 HA -0.02 0.01 0.40 -0.75 4.13 3.76 1r6eA20 VAL 195 HB -0.37 0.18 0.22 -0.04 2.12 2.11 1r6eA20 VAL 195 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.70 1r6eA20 VAL 195 HG23 -0.06 -0.02 -0.01 -0.04 0.95 0.82 1r6eA20 SER 196 H -0.24 0.33 -0.43 -0.55 8.46 7.58 1r6eA20 SER 196 HA -0.02 0.03 0.50 -0.75 4.49 4.24 1r6eA20 SER 196 HB2 -0.30 0.11 0.36 -0.04 3.95 4.07 1r6eA20 SER 196 HB3 -0.08 -0.11 0.07 -0.04 3.93 3.77 1r6eA20 PHE 197 H -0.17 0.81 -0.10 -0.55 8.34 8.33 1r6eA20 PHE 197 HA 0.55 -0.08 0.38 -0.75 4.62 4.71 1r6eA20 PHE 197 HB2 -0.13 0.37 0.25 -0.04 3.15 3.61 1r6eA20 PHE 197 HB3 0.11 -0.08 -0.02 -0.04 3.06 3.02 1r6eA20 PHE 197 HD2 -0.98 -0.01 -0.05 -0.04 7.28 6.20 1r6eA20 PHE 197 HE2 -0.49 -0.07 -0.32 -0.04 7.38 6.46 1r6eA20 PHE 197 HZ -0.16 -0.06 0.02 -0.04 7.32 7.08 1r6eA20 LYS 198 H 0.14 0.52 -0.36 -0.55 8.42 8.15 1r6eA20 LYS 198 HA -0.03 -0.02 0.43 -0.75 4.32 3.94 1r6eA20 LYS 198 HB2 0.04 -0.07 0.05 -0.04 1.87 1.84 1r6eA20 LYS 198 HB3 0.11 0.04 0.04 -0.04 1.79 1.93 1r6eA20 LYS 198 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 1r6eA20 LYS 198 HG3 0.04 0.20 0.12 -0.04 1.46 1.78 1r6eA20 LYS 198 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.58 1r6eA20 LYS 198 HD3 0.02 0.04 -0.73 -0.04 1.68 0.96 1r6eA20 LYS 198 HE2 0.02 -0.10 -0.07 -0.04 2.99 2.81 1r6eA20 LYS 198 HE3 0.01 0.02 -0.09 -0.04 2.99 2.90 1r6eA20 ALA 199 H 0.07 0.45 -0.71 -0.55 8.40 7.66 1r6eA20 ALA 199 HA 0.02 0.08 0.66 -0.75 4.34 4.35 1r6eA20 ALA 199 HB3 0.05 0.07 0.16 -0.04 1.41 1.65 1r6eA20 TYR 200 H 0.22 0.55 0.11 -0.55 8.29 8.62 1r6eA20 TYR 200 HA 0.04 0.08 0.53 -0.75 4.56 4.46 1r6eA20 TYR 200 HB2 0.04 -0.01 0.09 -0.04 3.06 3.15 1r6eA20 TYR 200 HB3 0.06 0.07 0.13 -0.04 2.98 3.19 1r6eA20 TYR 200 HD2 0.11 0.06 -0.02 -0.04 7.15 7.25 1r6eA20 TYR 200 HE2 0.06 -0.02 0.02 -0.04 6.85 6.87 1r6eA20 ALA 201 H -0.59 0.43 -0.29 -0.55 8.40 7.40 1r6eA20 ALA 201 HA -0.50 0.01 0.36 -0.75 4.34 3.45 1r6eA20 ALA 201 HB3 -0.31 0.00 0.06 -0.04 1.41 1.13 1r6eA20 GLU 202 H -0.07 0.33 -0.57 -0.55 8.60 7.74 1r6eA20 GLU 202 HA 0.08 -0.03 0.49 -0.75 4.29 4.07 1r6eA20 GLU 202 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 1r6eA20 GLU 202 HB3 0.03 0.22 0.15 -0.04 1.99 2.35 1r6eA20 GLU 202 HG2 0.07 0.01 -0.06 -0.04 2.34 2.33 1r6eA20 GLU 202 HG3 0.09 -0.03 -0.26 -0.04 2.34 2.10 1r6eA20 LYS 203 H 0.02 0.30 -0.31 -0.55 8.42 7.87 1r6eA20 LYS 203 HA 0.06 0.02 0.37 -0.75 4.32 4.02 1r6eA20 LYS 203 HB2 0.07 0.06 0.13 -0.04 1.87 2.09 1r6eA20 LYS 203 HB3 0.09 0.16 0.14 -0.04 1.79 2.14 1r6eA20 LYS 203 HG2 0.07 -0.00 -0.00 -0.04 1.46 1.49 1r6eA20 LYS 203 HG3 0.06 -0.01 -0.09 -0.04 1.46 1.38 1r6eA20 LYS 203 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 1r6eA20 LYS 203 HD3 0.06 -0.04 0.08 -0.04 1.68 1.75 1r6eA20 LYS 203 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 1r6eA20 LYS 203 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1r6eA20 ILE 204 H 0.01 0.32 -0.40 -0.55 8.25 7.63 1r6eA20 ILE 204 HA 0.04 0.13 0.56 -0.75 4.18 4.15 1r6eA20 ILE 204 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 1r6eA20 ILE 204 HG12 -0.08 0.01 0.10 -0.04 1.49 1.48 1r6eA20 ILE 204 HG13 -0.03 0.08 0.15 -0.04 1.21 1.37 1r6eA20 ILE 204 HG23 0.12 0.04 -0.01 -0.04 0.93 1.04 1r6eA20 ILE 204 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.75 1r6eA20 VAL 205 H -0.00 0.41 -0.05 -0.55 8.24 8.05 1r6eA20 VAL 205 HA -0.09 0.02 0.42 -0.75 4.13 3.73 1r6eA20 VAL 205 HB -0.31 -0.04 0.10 -0.04 2.12 1.83 1r6eA20 VAL 205 HG13 0.02 -0.01 0.07 -0.04 0.97 1.00 1r6eA20 VAL 205 HG23 0.10 0.02 0.10 -0.04 0.95 1.13 1r6eA20 MET 206 H 0.03 0.29 -0.81 -0.55 8.47 7.43 1r6eA20 MET 206 HA 0.10 -0.03 0.33 -0.75 4.52 4.16 1r6eA20 MET 206 HB2 0.10 -0.07 0.04 -0.04 2.15 2.17 1r6eA20 MET 206 HB3 0.06 0.31 0.02 -0.04 2.03 2.38 1r6eA20 MET 206 HG2 0.05 0.10 -0.34 -0.04 2.63 2.40 1r6eA20 MET 206 HG3 0.09 -0.23 0.03 -0.04 2.56 2.41 1r6eA20 MET 206 HE3 0.08 -0.06 -0.24 -0.04 2.10 1.85 1r6eA20 LYS 207 H -0.00 0.71 -0.53 -0.55 8.42 8.05 1r6eA20 LYS 207 HA 0.00 0.09 0.68 -0.75 4.32 4.33 1r6eA20 LYS 207 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 1r6eA20 LYS 207 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 1r6eA20 LYS 207 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.43 1r6eA20 LYS 207 HG3 -0.03 -0.17 0.10 -0.04 1.46 1.31 1r6eA20 LYS 207 HD2 -0.03 -0.02 -0.34 -0.04 1.69 1.25 1r6eA20 LYS 207 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1r6eA20 LYS 207 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1r6eA20 LYS 207 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1r6eA20 GLU 208 H -0.06 0.14 -0.00 -0.55 8.60 8.13 1r6eA20 GLU 208 HA -0.09 0.11 0.58 -0.75 4.29 4.14 1r6eA20 GLU 208 HB2 -0.08 0.00 0.12 -0.04 2.09 2.10 1r6eA20 GLU 208 HB3 -0.16 -0.01 0.16 -0.04 1.99 1.94 1r6eA20 GLU 208 HG2 -0.07 0.05 0.07 -0.04 2.34 2.35 1r6eA20 GLU 208 HG3 -0.10 -0.16 0.05 -0.04 2.34 2.09 1r6eA20 VAL 209 H -0.14 1.11 0.24 -0.55 8.24 8.90 1r6eA20 VAL 209 HA -0.36 0.05 0.40 -0.75 4.13 3.46 1r6eA20 VAL 209 HB 0.26 0.06 0.02 -0.04 2.12 2.42 1r6eA20 VAL 209 HG13 -0.39 -0.02 0.02 -0.04 0.97 0.54 1r6eA20 VAL 209 HG23 0.16 -0.09 -0.15 -0.04 0.95 0.83 1r6eA20 THR 210 H -0.08 0.19 -0.43 -0.55 8.28 7.41 1r6eA20 THR 210 HA 0.18 -0.07 0.39 -0.75 4.39 4.14 1r6eA20 THR 210 HB -0.04 0.15 0.07 -0.04 4.32 4.45 1r6eA20 THR 210 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1r6eA20 PRO 211 HA -0.11 0.05 0.37 -0.51 4.44 4.25 1r6eA20 PRO 211 HB2 -0.11 -0.01 -0.00 -0.04 2.28 2.12 1r6eA20 PRO 211 HB3 -0.08 -0.00 0.09 -0.04 2.02 1.98 1r6eA20 PRO 211 HG2 -0.18 0.11 0.03 -0.04 2.03 1.94 1r6eA20 PRO 211 HG3 -0.10 -0.02 0.08 -0.04 2.03 1.94 1r6eA20 PRO 211 HD2 -0.21 -0.04 -1.03 -0.04 3.68 2.35 1r6eA20 PRO 211 HD3 -0.10 0.17 -0.01 -0.04 3.65 3.66 1r6eA20 LEU 212 H -0.67 0.67 -0.32 -0.55 8.37 7.51 1r6eA20 LEU 212 HA -0.16 0.06 0.56 -0.75 4.35 4.06 1r6eA20 LEU 212 HB2 -0.61 0.06 0.02 -0.04 1.64 1.07 1r6eA20 LEU 212 HB3 -0.13 -0.05 0.10 -0.04 1.64 1.52 1r6eA20 LEU 212 HG -0.65 0.33 0.21 -0.04 1.64 1.49 1r6eA20 LEU 212 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1r6eA20 LEU 212 HD23 -0.16 -0.06 -0.15 -0.04 0.89 0.48 1r6eA20 PHE 213 H -0.68 0.38 -0.33 -0.55 8.34 7.15 1r6eA20 PHE 213 HA -0.01 0.12 0.67 -0.75 4.62 4.64 1r6eA20 PHE 213 HB2 -0.00 -0.02 -0.03 -0.04 3.15 3.05 1r6eA20 PHE 213 HB3 -0.02 0.08 -0.23 -0.04 3.06 2.86 1r6eA20 PHE 213 HD2 -0.01 -0.06 -0.13 -0.04 7.28 7.03 1r6eA20 PHE 213 HE2 -0.01 -0.14 -0.02 -0.04 7.38 7.16 1r6eA20 PHE 213 HZ -0.02 -0.12 0.04 -0.04 7.32 7.17 1r6eA20 ASN 214 H -0.04 0.23 -0.63 -0.55 8.53 7.56 1r6eA20 ASN 214 HA 0.04 0.03 0.43 -0.75 4.76 4.50 1r6eA20 ASN 214 HB2 -0.01 -0.09 0.09 -0.04 2.88 2.83 1r6eA20 ASN 214 HB3 -0.04 0.12 0.17 -0.04 2.79 3.01 1r6eA20 ASN 214 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.89 1r6eA20 ASN 214 HD22 -0.01 -0.06 -0.13 -0.04 7.74 7.50 1r6eA20 LYS 215 H 0.03 0.17 -0.31 -0.55 8.42 7.75 1r6eA20 LYS 215 HA 0.02 0.19 0.86 -0.75 4.32 4.63 1r6eA20 LYS 215 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1r6eA20 LYS 215 HB3 0.01 -0.00 -0.09 -0.04 1.79 1.67 1r6eA20 LYS 215 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1r6eA20 LYS 215 HG3 0.03 0.01 -0.13 -0.04 1.46 1.32 1r6eA20 LYS 215 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1r6eA20 LYS 215 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1r6eA20 LYS 215 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 1r6eA20 LYS 215 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1r6eA20 GLY 216 H 0.02 0.09 0.13 -0.55 8.43 8.13 1r6eA20 GLY 216 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 1r6eA20 GLY 216 HA3 0.02 0.06 0.60 -0.51 4.01 4.18 1r6eA20 THR 217 H 0.02 0.14 0.16 -0.55 8.28 8.05 1r6eA20 THR 217 HA 0.01 0.17 0.65 -0.75 4.39 4.47 1r6eA20 THR 217 HB -0.01 0.01 0.17 -0.04 4.32 4.45 1r6eA20 THR 217 HG23 0.00 -0.03 -0.22 -0.04 1.22 0.93 1r6eA20 MET 218 H 0.04 0.18 0.04 -0.55 8.47 8.17 1r6eA20 MET 218 HA -0.08 0.18 0.64 -0.75 4.52 4.50 1r6eA20 MET 218 HB2 0.09 -0.02 0.22 -0.04 2.15 2.40 1r6eA20 MET 218 HB3 0.14 -0.01 0.06 -0.04 2.03 2.17 1r6eA20 MET 218 HG2 -0.21 0.02 0.04 -0.04 2.63 2.44 1r6eA20 MET 218 HG3 -0.15 0.11 0.14 -0.04 2.56 2.62 1r6eA20 MET 218 HE3 -0.04 -0.00 -0.03 -0.04 2.10 1.98 1r6eA20 PRO 219 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1r6eA20 PRO 219 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.18 1r6eA20 PRO 219 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1r6eA20 PRO 219 HG2 -0.55 -0.07 0.08 -0.04 2.03 1.45 1r6eA20 PRO 219 HG3 -0.35 0.02 0.18 -0.04 2.03 1.83 1r6eA20 PRO 219 HD2 -0.33 0.07 0.31 -0.04 3.68 3.68 1r6eA20 PRO 219 HD3 -0.17 0.35 0.37 -0.04 3.65 4.16 1r6eA20 THR 220 H 0.05 0.04 0.19 -0.55 8.28 8.01 1r6eA20 THR 220 HA 0.27 0.30 0.60 -0.75 4.39 4.80 1r6eA20 THR 220 HB 0.12 -0.29 0.08 -0.04 4.32 4.19 1r6eA20 THR 220 HG23 0.16 0.07 0.06 -0.04 1.22 1.46 1r6eA20 PRO 221 HA 0.12 0.12 0.37 -0.51 4.44 4.54 1r6eA20 PRO 221 HB2 0.14 0.03 0.03 -0.04 2.28 2.44 1r6eA20 PRO 221 HB3 0.24 0.05 0.07 -0.04 2.02 2.35 1r6eA20 PRO 221 HG2 0.15 -0.05 0.24 -0.04 2.03 2.33 1r6eA20 PRO 221 HG3 0.23 0.14 0.25 -0.04 2.03 2.61 1r6eA20 PRO 221 HD2 0.29 0.13 0.31 -0.04 3.68 4.37 1r6eA20 PRO 221 HD3 0.78 0.27 0.14 -0.04 3.65 4.79 1r6eA20 GLN 222 H 0.12 0.23 -0.06 -0.55 8.47 8.22 1r6eA20 GLN 222 HA 0.07 0.09 0.46 -0.75 4.36 4.23 1r6eA20 GLN 222 HB2 0.07 0.06 0.08 -0.04 2.15 2.32 1r6eA20 GLN 222 HB3 0.07 0.00 0.10 -0.04 2.02 2.16 1r6eA20 GLN 222 HG2 0.05 0.05 -0.04 -0.04 2.40 2.41 1r6eA20 GLN 222 HG3 0.05 0.01 -0.32 -0.04 2.39 2.09 1r6eA20 GLN 222 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1r6eA20 GLN 222 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1r6eA20 GLN 223 H 0.09 0.04 -0.31 -0.55 8.47 7.74 1r6eA20 GLN 223 HA 0.06 0.10 0.45 -0.75 4.36 4.21 1r6eA20 GLN 223 HB2 0.06 0.08 0.10 -0.04 2.15 2.34 1r6eA20 GLN 223 HB3 0.08 -0.07 0.16 -0.04 2.02 2.15 1r6eA20 GLN 223 HG2 0.09 0.04 0.16 -0.04 2.40 2.65 1r6eA20 GLN 223 HG3 0.12 0.08 -0.39 -0.04 2.39 2.16 1r6eA20 GLN 223 HE21 0.06 -0.07 0.12 -0.04 6.97 7.04 1r6eA20 GLN 223 HE22 0.04 0.15 0.04 -0.04 7.69 7.88 1r6eA20 PHE 224 H 0.19 0.67 -0.12 -0.55 8.34 8.53 1r6eA20 PHE 224 HA -0.01 0.06 0.44 -0.75 4.62 4.37 1r6eA20 PHE 224 HB2 -0.07 0.05 0.03 -0.04 3.15 3.13 1r6eA20 PHE 224 HB3 -0.04 -0.00 0.11 -0.04 3.06 3.08 1r6eA20 PHE 224 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 1r6eA20 PHE 224 HE2 0.02 0.17 0.01 -0.04 7.38 7.54 1r6eA20 PHE 224 HZ 0.00 0.02 -0.40 -0.04 7.32 6.90 1r6eA20 GLN 225 H 0.14 0.80 -0.03 -0.55 8.47 8.83 1r6eA20 GLN 225 HA -0.06 -0.03 0.42 -0.75 4.36 3.94 1r6eA20 GLN 225 HB2 0.10 -0.03 0.15 -0.04 2.15 2.33 1r6eA20 GLN 225 HB3 0.07 0.03 0.22 -0.04 2.02 2.30 1r6eA20 GLN 225 HG2 0.04 0.02 -0.10 -0.04 2.40 2.32 1r6eA20 GLN 225 HG3 0.02 -0.13 0.02 -0.04 2.39 2.26 1r6eA20 GLN 225 HE21 0.06 -0.03 0.04 -0.04 6.97 6.99 1r6eA20 GLN 225 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 1r6eA20 LEU 226 H 0.02 0.48 -0.38 -0.55 8.37 7.94 1r6eA20 LEU 226 HA 0.00 -0.03 0.40 -0.75 4.35 3.97 1r6eA20 LEU 226 HB2 0.02 0.41 0.26 -0.04 1.64 2.28 1r6eA20 LEU 226 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 1r6eA20 LEU 226 HG 0.02 -0.08 0.06 -0.04 1.64 1.59 1r6eA20 LEU 226 HD13 0.03 0.06 0.02 -0.04 0.93 1.00 1r6eA20 LEU 226 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1r6eA20 THR 227 H -0.06 0.42 -0.15 -0.55 8.28 7.95 1r6eA20 THR 227 HA -0.03 0.01 0.35 -0.75 4.39 3.96 1r6eA20 THR 227 HB -0.12 -0.04 0.02 -0.04 4.32 4.14 1r6eA20 THR 227 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1r6eA20 ILE 228 H -0.22 0.44 -0.48 -0.55 8.25 7.44 1r6eA20 ILE 228 HA -0.10 0.04 0.53 -0.75 4.18 3.89 1r6eA20 ILE 228 HB -0.44 0.26 0.14 -0.04 1.89 1.81 1r6eA20 ILE 228 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.38 1r6eA20 ILE 228 HG13 -0.29 0.00 0.02 -0.04 1.21 0.90 1r6eA20 ILE 228 HG23 -0.01 0.00 0.00 -0.04 0.93 0.88 1r6eA20 ILE 228 HD13 0.00 0.06 -0.39 -0.04 0.88 0.51 1r6eA20 GLU 229 H -0.03 1.34 0.28 -0.55 8.60 9.65 1r6eA20 GLU 229 HA 0.05 -0.06 0.44 -0.75 4.29 3.97 1r6eA20 GLU 229 HB2 0.01 0.26 0.24 -0.04 2.09 2.56 1r6eA20 GLU 229 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 1r6eA20 GLU 229 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1r6eA20 GLU 229 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 1r6eA20 ASN 230 H 0.02 0.88 -0.36 -0.55 8.53 8.52 1r6eA20 ASN 230 HA 0.04 -0.05 0.33 -0.75 4.76 4.33 1r6eA20 ASN 230 HB2 0.01 0.24 0.15 -0.04 2.88 3.24 1r6eA20 ASN 230 HB3 0.04 -0.01 -0.02 -0.04 2.79 2.76 1r6eA20 ASN 230 HD21 0.01 0.20 -0.08 -0.04 7.03 7.12 1r6eA20 ASN 230 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 1r6eA20 ILE 231 H 0.14 0.82 -0.44 -0.55 8.25 8.22 1r6eA20 ILE 231 HA 0.31 0.10 0.79 -0.75 4.18 4.62 1r6eA20 ILE 231 HB 0.40 0.04 0.15 -0.04 1.89 2.44 1r6eA20 ILE 231 HG12 0.09 -0.06 0.01 -0.04 1.49 1.50 1r6eA20 ILE 231 HG13 0.08 0.18 0.11 -0.04 1.21 1.54 1r6eA20 ILE 231 HG23 0.25 -0.00 0.16 -0.04 0.93 1.30 1r6eA20 ILE 231 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.64 1r6eA20 ALA 232 H 0.19 0.42 0.02 -0.55 8.40 8.48 1r6eA20 ALA 232 HA -0.73 0.05 0.54 -0.75 4.34 3.44 1r6eA20 ALA 232 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 1r6eA20 ASN 233 H 0.03 1.17 0.19 -0.55 8.53 9.38 1r6eA20 ASN 233 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1r6eA20 ASN 233 HB2 0.03 0.28 0.13 -0.04 2.88 3.28 1r6eA20 ASN 233 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.69 1r6eA20 ASN 233 HD21 0.02 0.11 -0.03 -0.04 7.03 7.09 1r6eA20 ASN 233 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.63 1r6eA20 LYS 234 H 0.10 0.21 -0.66 -0.55 8.42 7.53 1r6eA20 LYS 234 HA 0.00 0.00 0.49 -0.75 4.32 4.06 1r6eA20 LYS 234 HB2 0.10 0.42 0.30 -0.04 1.87 2.65 1r6eA20 LYS 234 HB3 0.24 0.01 0.19 -0.04 1.79 2.18 1r6eA20 LYS 234 HG2 -0.11 -0.04 0.01 -0.04 1.46 1.27 1r6eA20 LYS 234 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 1r6eA20 LYS 234 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1r6eA20 LYS 234 HD3 0.11 0.03 0.05 -0.04 1.68 1.83 1r6eA20 LYS 234 HE2 -0.35 0.03 -0.07 -0.04 2.99 2.56 1r6eA20 LYS 234 HE3 -0.26 -0.02 -0.05 -0.04 2.99 2.61 1r6eA20 TYR 235 H 0.26 0.39 -0.27 -0.55 8.29 8.12 1r6eA20 TYR 235 HA -0.03 0.05 0.46 -0.75 4.56 4.28 1r6eA20 TYR 235 HB2 -0.30 0.19 0.22 -0.04 3.06 3.13 1r6eA20 TYR 235 HB3 -0.17 -0.08 0.00 -0.04 2.98 2.69 1r6eA20 TYR 235 HD2 0.08 0.11 0.11 -0.04 7.15 7.41 1r6eA20 TYR 235 HE2 0.13 0.02 0.04 -0.04 6.85 7.00 1r6eA20 LEU 236 H 0.01 0.19 -0.42 -0.55 8.37 7.60 1r6eA20 LEU 236 HA -0.04 -0.03 0.33 -0.75 4.35 3.84 1r6eA20 LEU 236 HB2 -0.05 0.29 0.11 -0.04 1.64 1.95 1r6eA20 LEU 236 HB3 -0.02 0.04 0.24 -0.04 1.64 1.86 1r6eA20 LEU 236 HG -0.03 0.03 -0.26 -0.04 1.64 1.34 1r6eA20 LEU 236 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1r6eA20 LEU 236 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 1r6eA20 GLN 237 H -0.02 0.46 -0.10 -0.55 8.47 8.26 1r6eA20 GLN 237 HA -0.02 0.08 0.45 -0.75 4.36 4.12 1r6eA20 GLN 237 HB2 -0.02 -0.11 0.11 -0.04 2.15 2.09 1r6eA20 GLN 237 HB3 -0.02 -0.00 -0.08 -0.04 2.02 1.87 1r6eA20 GLN 237 HG2 -0.02 -0.05 -0.06 -0.04 2.40 2.24 1r6eA20 GLN 237 HG3 -0.01 0.40 0.18 -0.04 2.39 2.92 1r6eA20 GLN 237 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.88 1r6eA20 GLN 237 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1r6eA20 ASN 238 H -0.05 0.25 -0.01 -0.55 8.53 8.17 1r6eA20 ASN 238 HA -0.09 0.06 0.35 -0.75 4.76 4.32 1r6eA20 ASN 238 HB2 -0.05 0.16 -0.81 -0.04 2.88 2.15 1r6eA20 ASN 238 HB3 -0.05 -0.07 0.28 -0.04 2.79 2.91 1r6eA20 ASN 238 HD21 -0.05 0.52 0.02 -0.04 7.03 7.48 1r6eA20 ASN 238 HD22 -0.21 -0.15 0.06 -0.04 7.74 7.41 1r6eA20 ALA 239 H -0.03 0.03 -0.22 -0.55 8.40 7.63 1r6eA20 ALA 239 HA -0.02 -0.06 0.31 -0.75 4.34 3.81 1r6eA20 ALA 239 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.34 1r6eA20 SER 240 H -0.03 0.55 -0.77 -0.55 8.46 7.67 1r6eA20 SER 240 HA -0.02 0.12 0.15 -0.75 4.49 3.99 1r6eA20 SER 240 HB2 -0.02 -0.12 -0.58 -0.04 3.95 3.20 1r6eA20 SER 240 HB3 -0.01 0.07 0.19 -0.04 3.93 4.13